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 3b8q_1_B DATA FIRST_RESID 820 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LGRGXXGQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LKEGATHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVITEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYK XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXYKDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFGX XXXXXXXXXX XXXXXXXLPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQA 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 820 L HA 0.000 nan 4.340 nan 0.000 0.249 820 L C 0.000 176.912 176.870 0.070 0.000 1.165 820 L CA 0.000 54.869 54.840 0.048 0.000 0.813 820 L CB 0.000 42.072 42.059 0.021 0.000 0.961 821 P HA 0.373 nan 4.420 nan 0.000 0.284 821 P C -1.842 175.577 177.300 0.198 0.000 1.287 821 P CA -0.506 62.669 63.100 0.126 0.000 0.824 821 P CB 1.567 33.327 31.700 0.101 0.000 1.180 822 Y N 0.177 120.520 120.300 0.071 0.000 2.402 822 Y HA 0.215 4.763 4.550 -0.003 0.000 0.325 822 Y C -0.544 175.444 175.900 0.147 0.000 1.009 822 Y CA -1.014 57.145 58.100 0.098 0.000 1.278 822 Y CB 0.721 39.218 38.460 0.063 0.000 1.105 822 Y HN 0.238 nan 8.280 nan 0.000 0.476 823 D N 5.347 125.610 120.400 -0.229 0.000 2.498 823 D HA 0.173 4.812 4.640 -0.003 0.000 0.229 823 D C 1.140 177.173 176.300 -0.444 0.000 1.188 823 D CA 0.679 54.556 54.000 -0.206 0.000 1.028 823 D CB 0.735 41.515 40.800 -0.033 0.000 1.087 823 D HN 0.820 nan 8.370 nan 0.000 0.510 824 A N 2.407 124.906 122.820 -0.536 0.000 1.986 824 A HA -0.204 4.115 4.320 -0.003 0.000 0.220 824 A C 2.311 179.823 177.584 -0.120 0.000 1.171 824 A CA 1.498 53.338 52.037 -0.328 0.000 0.640 824 A CB -0.171 18.851 19.000 0.036 0.000 0.811 824 A HN 0.515 nan 8.150 nan 0.000 0.451 825 S N -0.666 114.965 115.700 -0.115 0.000 2.383 825 S HA -0.174 4.294 4.470 -0.003 0.000 0.229 825 S C 1.944 176.464 174.600 -0.134 0.000 1.030 825 S CA 1.746 59.894 58.200 -0.088 0.000 1.002 825 S CB -0.159 62.993 63.200 -0.080 0.000 0.829 825 S HN 0.759 nan 8.310 nan 0.000 0.467 826 K N -0.834 119.425 120.400 -0.235 0.000 2.242 826 K HA 0.047 4.366 4.320 -0.003 0.000 0.200 826 K C 1.160 177.445 176.600 -0.525 0.000 1.050 826 K CA 0.383 56.411 56.287 -0.431 0.000 0.981 826 K CB 0.055 32.188 32.500 -0.612 0.000 0.795 826 K HN 0.427 nan 8.250 nan 0.000 0.477 827 W N 1.327 122.567 121.300 -0.101 0.000 2.993 827 W HA 0.218 4.876 4.660 -0.004 0.000 0.290 827 W C 0.059 176.671 176.519 0.156 0.000 1.203 827 W CA -0.716 56.638 57.345 0.014 0.000 1.582 827 W CB 0.512 29.991 29.460 0.031 0.000 1.033 827 W HN -0.033 nan 8.180 nan 0.000 0.594 828 E N 1.410 121.814 120.200 0.340 0.000 2.366 828 E HA 0.095 4.444 4.350 -0.003 0.000 0.266 828 E C -1.184 175.613 176.600 0.329 0.000 1.015 828 E CA -0.096 56.519 56.400 0.359 0.000 0.906 828 E CB 0.083 29.945 29.700 0.271 0.000 0.979 828 E HN -0.059 nan 8.360 nan 0.000 0.443 829 F N 6.041 126.087 119.950 0.160 0.000 2.507 829 F HA 0.487 5.014 4.527 -0.001 0.000 0.325 829 F C -2.272 173.586 175.800 0.097 0.000 1.116 829 F CA -2.924 55.144 58.000 0.115 0.000 0.930 829 F CB 1.638 40.710 39.000 0.121 0.000 1.146 829 F HN 0.396 nan 8.300 nan 0.000 0.447 830 P HA 0.131 nan 4.420 nan 0.000 0.260 830 P C 0.363 177.455 177.300 -0.347 0.000 1.207 830 P CA 0.319 63.184 63.100 -0.391 0.000 0.780 830 P CB 0.426 31.881 31.700 -0.407 0.000 0.789 831 R N 2.912 123.347 120.500 -0.107 0.000 2.133 831 R HA -0.203 4.135 4.340 -0.003 0.000 0.247 831 R C 1.253 177.536 176.300 -0.028 0.000 1.151 831 R CA 2.025 58.116 56.100 -0.015 0.000 0.971 831 R CB -0.578 29.733 30.300 0.017 0.000 0.866 831 R HN 0.603 nan 8.270 nan 0.000 0.447 832 D N -0.346 120.012 120.400 -0.071 0.000 2.363 832 D HA -0.099 4.540 4.640 -0.003 0.000 0.226 832 D C 1.354 177.616 176.300 -0.063 0.000 1.020 832 D CA 0.532 54.500 54.000 -0.053 0.000 0.892 832 D CB -0.142 40.623 40.800 -0.060 0.000 0.900 832 D HN 0.083 nan 8.370 nan 0.000 0.531 833 R N -0.937 119.493 120.500 -0.116 0.000 2.334 833 R HA 0.275 4.613 4.340 -0.003 0.000 0.216 833 R C -0.353 176.116 176.300 0.281 0.000 0.905 833 R CA -0.322 55.747 56.100 -0.052 0.000 1.064 833 R CB 0.258 30.299 30.300 -0.432 0.000 1.046 833 R HN 0.102 nan 8.270 nan 0.000 0.508 834 L N 1.282 122.652 121.223 0.244 0.000 2.325 834 L HA 0.326 4.665 4.340 -0.003 0.000 0.281 834 L C -1.130 175.874 176.870 0.223 0.000 1.004 834 L CA -0.269 54.775 54.840 0.340 0.000 0.823 834 L CB 1.543 43.812 42.059 0.351 0.000 1.236 834 L HN -0.222 nan 8.230 nan 0.000 0.415 835 K N 6.523 127.066 120.400 0.239 0.000 2.347 835 K HA 0.444 4.762 4.320 -0.003 0.000 0.262 835 K C -1.000 175.663 176.600 0.105 0.000 1.052 835 K CA -0.487 55.900 56.287 0.168 0.000 0.946 835 K CB 0.924 33.557 32.500 0.221 0.000 1.220 835 K HN 0.551 nan 8.250 nan 0.000 0.450 836 L N 2.221 123.493 121.223 0.081 0.000 2.499 836 L HA 0.107 4.445 4.340 -0.003 0.000 0.273 836 L C 1.105 177.998 176.870 0.039 0.000 1.195 836 L CA 0.011 54.885 54.840 0.056 0.000 0.882 836 L CB 0.261 42.353 42.059 0.054 0.000 1.133 836 L HN 0.772 nan 8.230 nan 0.000 0.483 837 G N 2.919 111.733 108.800 0.025 0.000 3.194 837 G HA2 0.330 4.288 3.960 -0.003 0.000 0.160 837 G HA3 0.330 4.288 3.960 -0.003 0.000 0.160 837 G C -0.662 174.250 174.900 0.020 0.000 1.267 837 G CA -0.668 44.441 45.100 0.014 0.000 0.962 837 G HN 0.656 nan 8.290 nan 0.000 0.612 838 K N 0.626 121.036 120.400 0.016 0.000 2.355 838 K HA 0.370 4.689 4.320 -0.003 0.000 0.270 838 K C -2.735 173.890 176.600 0.042 0.000 1.003 838 K CA -0.944 55.359 56.287 0.027 0.000 0.957 838 K CB 0.949 33.464 32.500 0.025 0.000 0.939 838 K HN 0.012 nan 8.250 nan 0.000 0.482 839 P HA 0.072 nan 4.420 nan 0.000 0.275 839 P C -0.166 177.174 177.300 0.067 0.000 1.227 839 P CA -0.327 62.805 63.100 0.053 0.000 0.781 839 P CB 0.755 32.480 31.700 0.041 0.000 0.906 840 L N 0.986 122.263 121.223 0.089 0.000 2.286 840 L HA 0.380 4.718 4.340 -0.003 0.000 0.203 840 L C 1.163 178.079 176.870 0.078 0.000 1.068 840 L CA 0.661 55.564 54.840 0.104 0.000 0.811 840 L CB -0.186 41.966 42.059 0.155 0.000 0.989 840 L HN 0.511 nan 8.230 nan 0.000 0.467 841 G N -0.412 108.439 108.800 0.085 0.000 2.720 841 G HA2 0.644 4.603 3.960 -0.003 0.000 0.295 841 G HA3 0.644 4.603 3.960 -0.003 0.000 0.295 841 G C -1.415 173.519 174.900 0.057 0.000 1.437 841 G CA -0.542 44.590 45.100 0.053 0.000 0.886 841 G HN -0.133 nan 8.290 nan 0.000 0.509 842 R N -0.866 119.651 120.500 0.027 0.000 2.905 842 R HA 0.898 5.236 4.340 -0.003 0.000 0.260 842 R C -0.110 176.199 176.300 0.016 0.000 1.086 842 R CA -0.320 55.797 56.100 0.028 0.000 0.978 842 R CB 2.474 32.785 30.300 0.020 0.000 1.215 842 R HN 1.277 nan 8.270 nan 0.000 0.480 847 Q N -0.601 119.222 119.800 0.039 0.000 2.386 847 Q HA 0.662 5.001 4.340 -0.003 0.000 0.274 847 Q C -1.758 174.278 176.000 0.061 0.000 1.011 847 Q CA -1.108 54.727 55.803 0.054 0.000 0.867 847 Q CB 2.331 31.095 28.738 0.042 0.000 1.409 847 Q HN 0.523 nan 8.270 nan 0.000 0.395 848 V N 3.379 123.347 119.914 0.089 0.000 2.427 848 V HA 0.567 4.685 4.120 -0.003 0.000 0.286 848 V C -0.328 175.821 176.094 0.092 0.000 1.034 848 V CA -0.399 61.956 62.300 0.092 0.000 0.893 848 V CB 1.174 33.082 31.823 0.141 0.000 0.982 848 V HN 0.690 nan 8.190 nan 0.000 0.452 849 I N 3.208 123.826 120.570 0.080 0.000 2.545 849 I HA 0.425 4.594 4.170 -0.003 0.000 0.292 849 I C 0.085 176.255 176.117 0.087 0.000 1.040 849 I CA -0.591 60.756 61.300 0.078 0.000 1.068 849 I CB 2.261 40.296 38.000 0.058 0.000 1.251 849 I HN 0.637 nan 8.210 nan 0.000 0.424 850 E N 4.240 124.493 120.200 0.088 0.000 2.383 850 E HA 0.621 4.970 4.350 -0.003 0.000 0.264 850 E C -0.907 175.690 176.600 -0.006 0.000 1.050 850 E CA -0.236 56.198 56.400 0.057 0.000 0.896 850 E CB 1.103 30.817 29.700 0.024 0.000 0.982 850 E HN 0.733 nan 8.360 nan 0.000 0.424 851 A N 3.616 126.399 122.820 -0.061 0.000 2.586 851 A HA 0.363 4.682 4.320 -0.003 0.000 0.290 851 A C -1.757 175.767 177.584 -0.100 0.000 1.086 851 A CA -0.870 51.141 52.037 -0.043 0.000 0.665 851 A CB 1.587 20.601 19.000 0.023 0.000 1.279 851 A HN 0.633 nan 8.150 nan 0.000 0.423 852 D N 0.954 121.318 120.400 -0.060 0.000 2.303 852 D HA 0.608 5.246 4.640 -0.003 0.000 0.236 852 D C -0.294 175.950 176.300 -0.095 0.000 1.068 852 D CA 0.379 54.281 54.000 -0.163 0.000 0.830 852 D CB 1.838 42.535 40.800 -0.172 0.000 1.109 852 D HN 0.833 nan 8.370 nan 0.000 0.496 853 A N 2.729 125.435 122.820 -0.190 0.000 2.318 853 A HA 0.636 4.954 4.320 -0.003 0.000 0.324 853 A C -1.021 176.494 177.584 -0.115 0.000 1.170 853 A CA -0.616 51.436 52.037 0.025 0.000 0.810 853 A CB 0.442 19.372 19.000 -0.117 0.000 1.198 853 A HN 0.408 nan 8.150 nan 0.000 0.484 854 F N 1.778 121.895 119.950 0.277 0.000 2.361 854 F HA 0.540 5.066 4.527 -0.001 0.000 0.364 854 F C 1.267 177.226 175.800 0.265 0.000 1.117 854 F CA 0.516 58.629 58.000 0.187 0.000 1.071 854 F CB 1.679 40.744 39.000 0.109 0.000 1.188 854 F HN 0.999 nan 8.300 nan 0.000 0.464 855 G N 2.758 111.728 108.800 0.284 0.000 2.141 855 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.231 855 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.231 855 G C 1.089 176.147 174.900 0.263 0.000 0.984 855 G CA 0.258 45.510 45.100 0.253 0.000 0.660 855 G HN 0.693 nan 8.290 nan 0.000 0.525 856 I N 1.572 122.204 120.570 0.102 0.000 2.399 856 I HA 0.083 4.251 4.170 -0.003 0.000 0.254 856 I C 1.205 177.256 176.117 -0.111 0.000 1.146 856 I CA 2.389 63.539 61.300 -0.249 0.000 1.412 856 I CB -0.056 37.650 38.000 -0.491 0.000 1.076 856 I HN 0.638 nan 8.210 nan 0.000 0.432 857 D N -2.532 117.840 120.400 -0.046 0.000 2.758 857 D HA 0.243 4.882 4.640 -0.003 0.000 0.279 857 D C 0.656 176.946 176.300 -0.017 0.000 1.111 857 D CA -0.677 53.296 54.000 -0.044 0.000 1.109 857 D CB 0.353 41.116 40.800 -0.062 0.000 1.428 857 D HN -0.157 nan 8.370 nan 0.000 0.586 858 K N -1.134 119.246 120.400 -0.033 0.000 2.362 858 K HA -0.045 4.273 4.320 -0.003 0.000 0.200 858 K C 1.560 178.152 176.600 -0.013 0.000 1.046 858 K CA 1.438 57.711 56.287 -0.024 0.000 0.952 858 K CB -0.336 32.140 32.500 -0.039 0.000 0.753 858 K HN 0.633 nan 8.250 nan 0.000 0.466 859 T N -1.834 112.711 114.554 -0.014 0.000 3.118 859 T HA 0.119 4.467 4.350 -0.003 0.000 0.260 859 T C 1.092 175.797 174.700 0.008 0.000 1.139 859 T CA 0.435 62.530 62.100 -0.008 0.000 1.085 859 T CB -0.183 68.675 68.868 -0.016 0.000 0.934 859 T HN 0.179 nan 8.240 nan 0.000 0.518 860 A N 0.965 123.798 122.820 0.022 0.000 2.783 860 A HA -0.117 4.201 4.320 -0.003 0.000 0.292 860 A C 0.792 178.410 177.584 0.057 0.000 1.495 860 A CA 1.158 53.224 52.037 0.049 0.000 0.787 860 A CB -2.659 16.366 19.000 0.043 0.000 1.017 860 A HN 1.260 nan 8.150 nan 0.000 0.516 861 T N -3.729 110.844 114.554 0.032 0.000 2.905 861 T HA 0.620 4.968 4.350 -0.003 0.000 0.283 861 T C 0.312 174.987 174.700 -0.041 0.000 1.031 861 T CA -0.322 61.788 62.100 0.016 0.000 1.002 861 T CB 1.529 70.390 68.868 -0.012 0.000 1.200 861 T HN 1.333 nan 8.240 nan 0.000 0.560 862 C N 1.213 120.443 119.300 -0.116 0.000 2.514 862 C HA 0.760 5.218 4.460 -0.003 0.000 0.392 862 C C 0.311 175.136 174.990 -0.275 0.000 1.294 862 C CA -0.393 58.405 59.018 -0.367 0.000 1.957 862 C CB -0.796 26.672 27.740 -0.455 0.000 2.541 862 C HN 1.007 nan 8.230 nan 0.000 0.569 863 R N 3.782 124.096 120.500 -0.310 0.000 2.564 863 R HA 0.388 4.726 4.340 -0.003 0.000 0.284 863 R C -0.760 175.402 176.300 -0.230 0.000 1.031 863 R CA -0.257 55.716 56.100 -0.212 0.000 0.904 863 R CB 1.409 31.618 30.300 -0.152 0.000 1.199 863 R HN 0.737 nan 8.270 nan 0.000 0.443 864 T N 3.936 118.357 114.554 -0.222 0.000 2.834 864 T HA 0.307 4.655 4.350 -0.003 0.000 0.298 864 T C 0.053 174.652 174.700 -0.167 0.000 0.966 864 T CA -0.167 61.754 62.100 -0.298 0.000 1.141 864 T CB 0.697 69.251 68.868 -0.523 0.000 0.905 864 T HN 0.432 nan 8.240 nan 0.000 0.535 865 V N 0.164 120.000 119.914 -0.130 0.000 3.141 865 V HA 1.013 5.131 4.120 -0.003 0.000 0.312 865 V C -0.661 175.494 176.094 0.103 0.000 1.157 865 V CA -1.625 60.684 62.300 0.015 0.000 1.041 865 V CB 1.824 33.622 31.823 -0.042 0.000 1.071 865 V HN 0.937 nan 8.190 nan 0.000 0.441 866 A N 1.470 124.377 122.820 0.145 0.000 2.287 866 A HA 0.844 5.163 4.320 -0.003 0.000 0.317 866 A C -0.712 176.908 177.584 0.059 0.000 1.220 866 A CA -0.616 51.507 52.037 0.144 0.000 0.835 866 A CB 1.229 20.308 19.000 0.131 0.000 1.180 866 A HN 1.344 nan 8.150 nan 0.000 0.500 867 V N 3.000 122.948 119.914 0.057 0.000 2.448 867 V HA 0.410 4.528 4.120 -0.003 0.000 0.295 867 V C 0.126 176.238 176.094 0.031 0.000 1.025 867 V CA -0.667 61.656 62.300 0.039 0.000 0.859 867 V CB 1.610 33.465 31.823 0.053 0.000 0.988 867 V HN 0.888 nan 8.190 nan 0.000 0.431 868 K N 6.838 127.241 120.400 0.006 0.000 2.263 868 K HA 0.753 5.071 4.320 -0.003 0.000 0.272 868 K C -0.570 176.030 176.600 0.000 0.000 1.033 868 K CA -0.479 55.807 56.287 -0.001 0.000 0.884 868 K CB 0.915 33.394 32.500 -0.036 0.000 1.107 868 K HN 0.852 nan 8.250 nan 0.000 0.460 869 M N 2.549 122.157 119.600 0.014 0.000 2.691 869 M HA 0.440 4.918 4.480 -0.003 0.000 0.293 869 M C -0.952 175.358 176.300 0.017 0.000 1.259 869 M CA -1.218 54.092 55.300 0.016 0.000 0.827 869 M CB 1.181 33.799 32.600 0.031 0.000 1.753 869 M HN 0.262 nan 8.290 nan 0.000 0.465 870 L N 1.626 122.862 121.223 0.022 0.000 2.452 870 L HA 0.368 4.706 4.340 -0.003 0.000 0.267 870 L C 0.229 177.112 176.870 0.021 0.000 1.188 870 L CA -0.256 54.598 54.840 0.022 0.000 0.821 870 L CB 0.532 42.614 42.059 0.039 0.000 1.102 870 L HN 0.705 nan 8.230 nan 0.000 0.470 871 K N 1.936 122.344 120.400 0.015 0.000 2.201 871 K HA 0.174 4.493 4.320 -0.003 0.000 0.278 871 K C -0.408 176.195 176.600 0.005 0.000 1.027 871 K CA -0.572 55.722 56.287 0.012 0.000 0.909 871 K CB 0.711 33.217 32.500 0.010 0.000 1.062 871 K HN 0.452 nan 8.250 nan 0.000 0.465 872 E N 1.592 121.794 120.200 0.005 0.000 2.653 872 E HA -0.101 4.247 4.350 -0.003 0.000 0.264 872 E C 0.428 177.021 176.600 -0.011 0.000 0.949 872 E CA 1.109 57.508 56.400 -0.003 0.000 0.953 872 E CB 0.016 29.716 29.700 -0.000 0.000 0.925 872 E HN 0.888 nan 8.360 nan 0.000 0.475 873 G N 1.504 110.290 108.800 -0.023 0.000 2.341 873 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.278 873 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.278 873 G C -0.047 174.829 174.900 -0.041 0.000 1.111 873 G CA -0.048 45.032 45.100 -0.033 0.000 0.982 873 G HN 0.734 nan 8.290 nan 0.000 0.502 874 A N -0.317 122.472 122.820 -0.052 0.000 2.299 874 A HA 0.949 5.267 4.320 -0.003 0.000 0.332 874 A C 0.655 178.177 177.584 -0.105 0.000 1.131 874 A CA 0.299 52.305 52.037 -0.052 0.000 0.844 874 A CB 1.105 20.092 19.000 -0.021 0.000 1.251 874 A HN 0.770 nan 8.150 nan 0.000 0.486 875 T N 0.622 115.130 114.554 -0.077 0.000 2.899 875 T HA 0.255 4.604 4.350 -0.003 0.000 0.284 875 T C 1.023 175.681 174.700 -0.070 0.000 1.004 875 T CA -0.157 61.883 62.100 -0.101 0.000 1.043 875 T CB 0.318 69.169 68.868 -0.029 0.000 1.013 875 T HN 0.606 nan 8.240 nan 0.000 0.518 876 H N 1.127 120.211 119.070 0.024 0.000 2.491 876 H HA -0.049 4.505 4.556 -0.004 0.000 0.290 876 H C 2.470 177.845 175.328 0.079 0.000 1.050 876 H CA 1.482 57.559 56.048 0.048 0.000 1.309 876 H CB -0.181 29.581 29.762 0.001 0.000 1.392 876 H HN 0.646 nan 8.280 nan 0.000 0.554 877 S N 0.470 116.253 115.700 0.139 0.000 2.402 877 S HA -0.118 4.350 4.470 -0.003 0.000 0.229 877 S C 1.826 176.462 174.600 0.059 0.000 1.021 877 S CA 0.968 59.218 58.200 0.082 0.000 0.974 877 S CB -0.050 63.178 63.200 0.046 0.000 0.800 877 S HN 0.484 nan 8.310 nan 0.000 0.484 878 E N 0.314 120.548 120.200 0.057 0.000 2.112 878 E HA -0.077 4.272 4.350 -0.003 0.000 0.190 878 E C 1.939 178.564 176.600 0.043 0.000 0.979 878 E CA 0.969 57.387 56.400 0.031 0.000 0.814 878 E CB -0.264 29.447 29.700 0.019 0.000 0.762 878 E HN 0.765 nan 8.360 nan 0.000 0.460 879 H N 1.956 121.033 119.070 0.010 0.000 2.253 879 H HA -0.122 4.433 4.556 -0.003 0.000 0.296 879 H C 2.221 177.550 175.328 0.000 0.000 1.074 879 H CA 2.444 58.503 56.048 0.019 0.000 1.263 879 H CB 0.004 29.817 29.762 0.086 0.000 1.363 879 H HN -0.024 nan 8.280 nan 0.000 0.489 880 R N 0.561 121.102 120.500 0.069 0.000 2.139 880 R HA -0.142 4.197 4.340 -0.003 0.000 0.243 880 R C 2.223 178.473 176.300 -0.085 0.000 1.145 880 R CA 1.459 57.548 56.100 -0.018 0.000 0.976 880 R CB -0.569 29.768 30.300 0.062 0.000 0.866 880 R HN 0.410 nan 8.270 nan 0.000 0.449 881 A N 1.352 124.135 122.820 -0.060 0.000 1.898 881 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 881 A C 2.088 179.606 177.584 -0.110 0.000 1.181 881 A CA 1.138 53.132 52.037 -0.072 0.000 0.620 881 A CB -0.450 18.523 19.000 -0.046 0.000 0.819 881 A HN 0.384 nan 8.150 nan 0.000 0.442 882 L N -1.108 120.031 121.223 -0.139 0.000 2.072 882 L HA -0.055 4.284 4.340 -0.003 0.000 0.205 882 L C 2.331 179.078 176.870 -0.205 0.000 1.079 882 L CA 1.691 56.435 54.840 -0.160 0.000 0.752 882 L CB -0.496 41.466 42.059 -0.162 0.000 0.906 882 L HN 0.267 nan 8.230 nan 0.000 0.436 883 M N -1.006 118.428 119.600 -0.276 0.000 2.108 883 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 883 M C 2.365 178.554 176.300 -0.184 0.000 1.066 883 M CA 1.620 56.756 55.300 -0.273 0.000 1.107 883 M CB -1.128 31.292 32.600 -0.300 0.000 1.356 883 M HN 0.295 nan 8.290 nan 0.000 0.406 884 S N -0.038 115.575 115.700 -0.146 0.000 2.356 884 S HA -0.181 4.287 4.470 -0.003 0.000 0.223 884 S C 1.801 176.329 174.600 -0.121 0.000 1.032 884 S CA 1.390 59.522 58.200 -0.114 0.000 1.005 884 S CB -0.301 62.840 63.200 -0.097 0.000 0.867 884 S HN 0.506 nan 8.310 nan 0.000 0.449 885 E N 0.662 120.784 120.200 -0.131 0.000 2.085 885 E HA -0.213 4.136 4.350 -0.003 0.000 0.194 885 E C 2.080 178.595 176.600 -0.142 0.000 0.994 885 E CA 1.180 57.500 56.400 -0.134 0.000 0.801 885 E CB -0.187 29.433 29.700 -0.133 0.000 0.743 885 E HN 0.323 nan 8.360 nan 0.000 0.453 886 L N 1.541 122.669 121.223 -0.158 0.000 1.970 886 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 886 L C 2.040 178.809 176.870 -0.169 0.000 1.071 886 L CA 2.081 56.812 54.840 -0.182 0.000 0.751 886 L CB -0.412 41.525 42.059 -0.203 0.000 0.889 886 L HN -0.032 nan 8.230 nan 0.000 0.432 887 K N -0.483 119.847 120.400 -0.117 0.000 2.152 887 K HA -0.164 4.154 4.320 -0.003 0.000 0.206 887 K C 2.112 178.691 176.600 -0.036 0.000 1.048 887 K CA 1.868 58.123 56.287 -0.053 0.000 0.933 887 K CB -0.349 32.137 32.500 -0.023 0.000 0.721 887 K HN 0.430 nan 8.250 nan 0.000 0.447 888 I N 0.895 121.424 120.570 -0.069 0.000 2.252 888 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 888 I C 2.168 178.274 176.117 -0.018 0.000 1.102 888 I CA 1.113 62.383 61.300 -0.050 0.000 1.385 888 I CB -0.184 37.757 38.000 -0.098 0.000 1.064 888 I HN 0.133 nan 8.210 nan 0.000 0.414 889 L N 0.422 121.594 121.223 -0.086 0.000 2.083 889 L HA -0.226 4.112 4.340 -0.003 0.000 0.209 889 L C 2.485 179.294 176.870 -0.103 0.000 1.083 889 L CA 1.433 56.215 54.840 -0.097 0.000 0.752 889 L CB -0.362 41.598 42.059 -0.164 0.000 0.899 889 L HN 0.219 nan 8.230 nan 0.000 0.433 890 I N -1.286 119.176 120.570 -0.181 0.000 2.226 890 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 890 I C 2.661 178.805 176.117 0.044 0.000 1.100 890 I CA 1.205 62.400 61.300 -0.174 0.000 1.374 890 I CB -0.676 37.184 38.000 -0.234 0.000 1.057 890 I HN 0.407 nan 8.210 nan 0.000 0.413 891 H N 1.904 120.960 119.070 -0.025 0.000 2.299 891 H HA -0.126 4.429 4.556 -0.003 0.000 0.302 891 H C 2.355 177.689 175.328 0.010 0.000 1.078 891 H CA 1.845 57.895 56.048 0.004 0.000 1.323 891 H CB -0.081 29.666 29.762 -0.025 0.000 1.381 891 H HN 0.242 nan 8.280 nan 0.000 0.498 892 I N 0.594 121.237 120.570 0.121 0.000 2.248 892 I HA -0.220 3.949 4.170 -0.003 0.000 0.248 892 I C 1.646 177.837 176.117 0.124 0.000 1.107 892 I CA 1.172 62.497 61.300 0.042 0.000 1.373 892 I CB -0.593 37.438 38.000 0.052 0.000 1.055 892 I HN 0.574 nan 8.210 nan 0.000 0.418 893 G N -0.263 108.644 108.800 0.179 0.000 2.681 893 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.220 893 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.220 893 G C -0.434 174.684 174.900 0.363 0.000 1.353 893 G CA 0.040 45.310 45.100 0.284 0.000 0.872 893 G HN 0.558 nan 8.290 nan 0.000 0.557 894 H N 0.424 119.619 119.070 0.208 0.000 2.472 894 H HA 0.771 5.325 4.556 -0.003 0.000 0.335 894 H C -0.130 175.094 175.328 -0.174 0.000 1.136 894 H CA 0.113 56.201 56.048 0.066 0.000 1.264 894 H CB 1.164 30.947 29.762 0.035 0.000 1.486 894 H HN 0.904 nan 8.280 nan 0.000 0.517 895 H N 4.800 123.057 119.070 -1.355 0.000 3.123 895 H HA 0.029 4.583 4.556 -0.003 0.000 0.346 895 H C -0.213 174.556 175.328 -0.930 0.000 1.138 895 H CA -0.653 54.630 56.048 -1.276 0.000 1.273 895 H CB 1.314 30.187 29.762 -1.482 0.000 1.926 895 H HN 0.690 nan 8.280 nan 0.000 0.524 896 L N 4.262 125.050 121.223 -0.726 0.000 2.127 896 L HA -0.082 4.256 4.340 -0.003 0.000 0.211 896 L C 0.327 177.185 176.870 -0.019 0.000 1.089 896 L CA 2.053 56.748 54.840 -0.243 0.000 0.757 896 L CB -0.456 41.475 42.059 -0.213 0.000 0.899 896 L HN 0.589 nan 8.230 nan 0.000 0.434 897 N N -1.516 117.333 118.700 0.248 0.000 2.378 897 N HA 0.236 4.974 4.740 -0.003 0.000 0.243 897 N C -1.237 174.255 175.510 -0.031 0.000 1.137 897 N CA -0.172 52.923 53.050 0.075 0.000 0.862 897 N CB 0.721 39.222 38.487 0.025 0.000 1.116 897 N HN 0.037 nan 8.380 nan 0.000 0.499 898 V N 0.895 120.795 119.914 -0.023 0.000 2.612 898 V HA 0.136 4.254 4.120 -0.003 0.000 0.301 898 V C 0.046 176.133 176.094 -0.011 0.000 1.059 898 V CA -1.049 61.239 62.300 -0.021 0.000 0.886 898 V CB 2.109 33.945 31.823 0.021 0.000 1.007 898 V HN -0.102 nan 8.190 nan 0.000 0.426 899 V N 6.422 126.322 119.914 -0.022 0.000 2.717 899 V HA -0.106 4.012 4.120 -0.003 0.000 0.302 899 V C 0.788 176.884 176.094 0.003 0.000 1.097 899 V CA 0.889 63.172 62.300 -0.029 0.000 1.262 899 V CB -0.168 31.609 31.823 -0.076 0.000 0.846 899 V HN 0.981 nan 8.190 nan 0.000 0.485 900 N N 5.700 124.425 118.700 0.041 0.000 2.475 900 N HA 0.262 5.001 4.740 -0.003 0.000 0.267 900 N C -0.419 175.131 175.510 0.067 0.000 1.169 900 N CA -0.692 52.419 53.050 0.101 0.000 0.947 900 N CB 1.040 39.619 38.487 0.155 0.000 1.061 900 N HN 0.641 nan 8.380 nan 0.000 0.466 901 L N 4.028 125.296 121.223 0.075 0.000 2.313 901 L HA 0.140 4.478 4.340 -0.003 0.000 0.282 901 L C 0.370 177.345 176.870 0.175 0.000 1.092 901 L CA 0.297 55.149 54.840 0.020 0.000 0.831 901 L CB 0.435 42.396 42.059 -0.163 0.000 1.159 901 L HN 0.631 nan 8.230 nan 0.000 0.442 902 L N 4.704 126.004 121.223 0.129 0.000 2.316 902 L HA 0.491 4.829 4.340 -0.003 0.000 0.207 902 L C 1.097 178.111 176.870 0.240 0.000 1.070 902 L CA 0.517 55.445 54.840 0.147 0.000 0.820 902 L CB -0.247 41.800 42.059 -0.020 0.000 0.992 902 L HN 0.845 nan 8.230 nan 0.000 0.466 903 G N -0.876 108.049 108.800 0.208 0.000 2.427 903 G HA2 0.657 4.616 3.960 -0.003 0.000 0.306 903 G HA3 0.657 4.616 3.960 -0.003 0.000 0.306 903 G C -2.154 172.886 174.900 0.233 0.000 1.280 903 G CA 0.161 45.448 45.100 0.313 0.000 0.837 903 G HN 0.152 nan 8.290 nan 0.000 0.482 904 A N -1.919 121.086 122.820 0.309 0.000 2.599 904 A HA 0.587 4.905 4.320 -0.003 0.000 0.294 904 A C -1.314 176.426 177.584 0.259 0.000 1.055 904 A CA -0.177 51.994 52.037 0.224 0.000 0.683 904 A CB 0.947 20.045 19.000 0.162 0.000 1.278 904 A HN 1.647 nan 8.150 nan 0.000 0.412 905 C N 2.289 121.689 119.300 0.166 0.000 2.317 905 C HA 0.569 5.028 4.460 -0.003 0.000 0.306 905 C C 1.597 176.634 174.990 0.078 0.000 1.087 905 C CA 0.315 59.421 59.018 0.146 0.000 1.529 905 C CB -0.588 27.233 27.740 0.135 0.000 1.880 905 C HN 0.996 nan 8.230 nan 0.000 0.417 906 T N -1.516 113.078 114.554 0.067 0.000 2.990 906 T HA 0.130 4.478 4.350 -0.003 0.000 0.250 906 T C 0.620 175.353 174.700 0.055 0.000 1.041 906 T CA 0.042 62.140 62.100 -0.004 0.000 1.010 906 T CB 0.118 68.864 68.868 -0.204 0.000 1.003 906 T HN 0.543 nan 8.240 nan 0.000 0.499 907 K N 2.549 123.002 120.400 0.088 0.000 2.440 907 K HA 0.228 4.547 4.320 -0.003 0.000 0.270 907 K C -2.484 174.150 176.600 0.058 0.000 0.980 907 K CA -1.148 55.187 56.287 0.079 0.000 0.953 907 K CB 0.034 32.580 32.500 0.076 0.000 0.925 907 K HN 0.200 nan 8.250 nan 0.000 0.497 908 P HA 0.049 nan 4.420 nan 0.000 0.272 908 P C 0.396 177.712 177.300 0.028 0.000 1.223 908 P CA 0.302 63.421 63.100 0.032 0.000 0.784 908 P CB 0.862 32.575 31.700 0.023 0.000 0.923 909 G N -0.090 108.723 108.800 0.023 0.000 2.699 909 G HA2 0.077 4.036 3.960 -0.003 0.000 0.198 909 G HA3 0.077 4.036 3.960 -0.003 0.000 0.198 909 G C 0.247 175.159 174.900 0.020 0.000 1.033 909 G CA 0.005 45.116 45.100 0.018 0.000 0.728 909 G HN 0.932 nan 8.290 nan 0.000 0.484 910 G N -0.073 108.745 108.800 0.030 0.000 2.827 910 G HA2 0.781 4.740 3.960 -0.003 0.000 0.296 910 G HA3 0.781 4.740 3.960 -0.003 0.000 0.296 910 G C -3.053 171.874 174.900 0.044 0.000 1.362 910 G CA -0.132 44.988 45.100 0.033 0.000 0.809 910 G HN 0.373 nan 8.290 nan 0.000 0.522 911 P HA 0.365 nan 4.420 nan 0.000 0.277 911 P C -0.570 176.773 177.300 0.072 0.000 1.240 911 P CA -0.517 62.619 63.100 0.060 0.000 0.798 911 P CB 1.641 33.370 31.700 0.048 0.000 0.979 912 L N 2.935 124.215 121.223 0.095 0.000 2.455 912 L HA 0.231 4.569 4.340 -0.003 0.000 0.272 912 L C -0.227 176.660 176.870 0.028 0.000 1.174 912 L CA 0.908 55.787 54.840 0.064 0.000 0.869 912 L CB -0.552 41.539 42.059 0.054 0.000 1.130 912 L HN 0.319 nan 8.230 nan 0.000 0.474 913 M N 5.461 125.074 119.600 0.023 0.000 2.326 913 M HA 0.416 4.894 4.480 -0.003 0.000 0.292 913 M C -1.267 175.043 176.300 0.016 0.000 1.081 913 M CA -0.708 54.610 55.300 0.029 0.000 0.919 913 M CB 2.211 34.852 32.600 0.068 0.000 1.634 913 M HN 0.225 nan 8.290 nan 0.000 0.451 914 V N 4.741 124.649 119.914 -0.010 0.000 2.357 914 V HA 0.519 4.637 4.120 -0.003 0.000 0.284 914 V C -0.257 175.829 176.094 -0.013 0.000 1.018 914 V CA -0.485 61.798 62.300 -0.029 0.000 0.841 914 V CB 1.506 33.282 31.823 -0.078 0.000 0.991 914 V HN 0.697 nan 8.190 nan 0.000 0.437 915 I N 5.055 125.629 120.570 0.006 0.000 2.392 915 I HA 0.655 4.823 4.170 -0.003 0.000 0.295 915 I C 0.507 176.615 176.117 -0.015 0.000 0.985 915 I CA -0.126 61.174 61.300 -0.001 0.000 1.221 915 I CB 1.976 39.969 38.000 -0.011 0.000 1.366 915 I HN 0.724 nan 8.210 nan 0.000 0.467 916 T N 0.971 115.516 114.554 -0.015 0.000 2.864 916 T HA 0.443 4.791 4.350 -0.003 0.000 0.289 916 T C -0.423 174.283 174.700 0.010 0.000 1.082 916 T CA -1.008 61.085 62.100 -0.012 0.000 1.009 916 T CB 1.663 70.507 68.868 -0.040 0.000 1.234 916 T HN 0.685 nan 8.240 nan 0.000 0.526 917 E N 0.342 120.553 120.200 0.017 0.000 2.410 917 E HA 0.349 4.698 4.350 -0.003 0.000 0.255 917 E C -1.149 175.502 176.600 0.084 0.000 1.194 917 E CA -0.835 55.590 56.400 0.042 0.000 0.955 917 E CB 0.359 30.078 29.700 0.032 0.000 0.988 917 E HN 0.495 nan 8.360 nan 0.000 0.461 918 F N 0.749 120.666 119.950 -0.056 0.000 2.421 918 F HA 0.353 4.879 4.527 -0.002 0.000 0.337 918 F C -0.929 174.835 175.800 -0.059 0.000 1.105 918 F CA -1.135 56.830 58.000 -0.059 0.000 1.049 918 F CB 1.207 40.164 39.000 -0.071 0.000 1.139 918 F HN 0.477 nan 8.300 nan 0.000 0.479 919 C N 7.400 126.286 119.300 -0.690 0.000 2.439 919 C HA 0.219 4.678 4.460 -0.003 0.000 0.298 919 C C 1.344 175.898 174.990 -0.726 0.000 1.094 919 C CA -1.005 57.729 59.018 -0.473 0.000 1.609 919 C CB -0.718 26.850 27.740 -0.286 0.000 1.723 919 C HN 1.008 nan 8.230 nan 0.000 0.423 920 K N 0.550 120.564 120.400 -0.643 0.000 2.293 920 K HA -0.188 4.130 4.320 -0.003 0.000 0.204 920 K C 0.724 176.990 176.600 -0.557 0.000 1.045 920 K CA 2.042 58.015 56.287 -0.523 0.000 0.933 920 K CB -0.310 32.030 32.500 -0.267 0.000 0.736 920 K HN 0.583 nan 8.250 nan 0.000 0.463 921 F N 1.433 121.290 119.950 -0.154 0.000 2.797 921 F HA 0.223 4.749 4.527 -0.002 0.000 0.302 921 F C 1.552 177.294 175.800 -0.097 0.000 1.130 921 F CA 0.387 58.322 58.000 -0.108 0.000 1.387 921 F CB 0.184 39.040 39.000 -0.240 0.000 1.107 921 F HN 0.375 nan 8.300 nan 0.000 0.577 922 G N 1.382 110.145 108.800 -0.062 0.000 2.697 922 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.240 922 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.240 922 G C -0.254 174.655 174.900 0.014 0.000 1.346 922 G CA -0.321 44.762 45.100 -0.028 0.000 0.887 922 G HN 0.679 nan 8.290 nan 0.000 0.569 923 N N -0.358 118.367 118.700 0.042 0.000 2.412 923 N HA 0.265 5.003 4.740 -0.003 0.000 0.254 923 N C 1.364 176.897 175.510 0.038 0.000 1.232 923 N CA 0.373 53.448 53.050 0.043 0.000 0.880 923 N CB 0.833 39.327 38.487 0.011 0.000 1.076 923 N HN 1.024 nan 8.380 nan 0.000 0.458 924 L N 2.515 123.739 121.223 0.002 0.000 2.201 924 L HA -0.084 4.254 4.340 -0.003 0.000 0.212 924 L C 2.289 179.191 176.870 0.054 0.000 1.105 924 L CA 1.533 56.368 54.840 -0.008 0.000 0.775 924 L CB -1.129 40.862 42.059 -0.113 0.000 0.913 924 L HN 0.898 nan 8.230 nan 0.000 0.440 925 S N -1.541 114.186 115.700 0.045 0.000 2.356 925 S HA -0.206 4.263 4.470 -0.003 0.000 0.223 925 S C 1.916 176.539 174.600 0.037 0.000 1.032 925 S CA 2.015 60.245 58.200 0.050 0.000 1.005 925 S CB -0.439 62.801 63.200 0.067 0.000 0.867 925 S HN 0.626 nan 8.310 nan 0.000 0.449 926 T N 0.490 115.071 114.554 0.044 0.000 2.821 926 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 926 T C 1.437 176.161 174.700 0.040 0.000 1.046 926 T CA 1.447 63.567 62.100 0.033 0.000 1.139 926 T CB -0.519 68.369 68.868 0.034 0.000 0.871 926 T HN 0.604 nan 8.240 nan 0.000 0.454 927 Y N 1.941 122.226 120.300 -0.025 0.000 2.089 927 Y HA -0.071 4.477 4.550 -0.003 0.000 0.282 927 Y C 2.023 177.891 175.900 -0.053 0.000 1.139 927 Y CA 1.132 59.215 58.100 -0.028 0.000 1.123 927 Y CB -0.625 37.806 38.460 -0.049 0.000 0.980 927 Y HN 0.077 nan 8.280 nan 0.000 0.493 928 L N -0.087 121.107 121.223 -0.049 0.000 2.013 928 L HA -0.287 4.051 4.340 -0.003 0.000 0.212 928 L C 2.669 179.405 176.870 -0.224 0.000 1.073 928 L CA 1.907 56.651 54.840 -0.159 0.000 0.753 928 L CB -0.644 41.370 42.059 -0.076 0.000 0.890 928 L HN 0.148 nan 8.230 nan 0.000 0.432 929 R N 0.514 120.929 120.500 -0.140 0.000 2.119 929 R HA -0.222 4.116 4.340 -0.003 0.000 0.246 929 R C 2.453 178.665 176.300 -0.145 0.000 1.146 929 R CA 1.958 57.987 56.100 -0.118 0.000 0.962 929 R CB -0.376 29.890 30.300 -0.056 0.000 0.863 929 R HN 0.514 nan 8.270 nan 0.000 0.442 930 S N -0.832 114.757 115.700 -0.185 0.000 2.561 930 S HA 0.030 4.499 4.470 -0.003 0.000 0.225 930 S C 1.041 175.504 174.600 -0.229 0.000 0.977 930 S CA 0.410 58.498 58.200 -0.186 0.000 0.926 930 S CB 0.173 63.262 63.200 -0.185 0.000 0.769 930 S HN 0.158 nan 8.310 nan 0.000 0.533 931 K N 1.114 121.335 120.400 -0.298 0.000 2.372 931 K HA 0.303 4.621 4.320 -0.003 0.000 0.200 931 K C 1.459 177.968 176.600 -0.152 0.000 1.022 931 K CA -0.126 56.016 56.287 -0.242 0.000 1.125 931 K CB -0.088 32.223 32.500 -0.314 0.000 0.855 931 K HN 0.428 nan 8.250 nan 0.000 0.524 932 R N 0.661 121.060 120.500 -0.168 0.000 2.200 932 R HA -0.041 4.297 4.340 -0.003 0.000 0.234 932 R C 1.107 177.390 176.300 -0.030 0.000 1.127 932 R CA 1.042 57.056 56.100 -0.143 0.000 0.989 932 R CB -0.124 30.112 30.300 -0.107 0.000 0.869 932 R HN 0.314 nan 8.270 nan 0.000 0.459 933 N N 0.261 118.952 118.700 -0.015 0.000 2.280 933 N HA -0.004 4.734 4.740 -0.003 0.000 0.192 933 N C -0.466 175.070 175.510 0.044 0.000 1.109 933 N CA 0.095 53.157 53.050 0.019 0.000 0.855 933 N CB 0.580 39.075 38.487 0.015 0.000 0.974 933 N HN 0.211 nan 8.380 nan 0.000 0.482 934 E N 0.620 120.856 120.200 0.060 0.000 4.170 934 E HA 0.123 4.471 4.350 -0.003 0.000 0.215 934 E C -1.523 175.133 176.600 0.094 0.000 1.119 934 E CA -0.271 56.220 56.400 0.151 0.000 1.396 934 E CB 0.582 30.419 29.700 0.228 0.000 1.182 934 E HN 0.118 nan 8.360 nan 0.000 0.438 935 F N 1.517 121.348 119.950 -0.199 0.000 2.551 935 F HA 0.577 5.102 4.527 -0.003 0.000 0.316 935 F C -1.183 174.410 175.800 -0.344 0.000 1.089 935 F CA -1.023 56.823 58.000 -0.255 0.000 0.915 935 F CB 1.453 40.296 39.000 -0.261 0.000 1.186 935 F HN -0.120 nan 8.300 nan 0.000 0.456 936 V N 3.682 122.814 119.914 -1.303 0.000 2.777 936 V HA 0.460 4.578 4.120 -0.003 0.000 0.306 936 V C -2.757 172.464 176.094 -1.455 0.000 1.112 936 V CA -1.736 59.811 62.300 -1.256 0.000 0.917 936 V CB 1.662 32.680 31.823 -1.341 0.000 1.018 936 V HN 0.577 nan 8.190 nan 0.000 0.426 937 P HA -0.026 nan 4.420 nan 0.000 0.214 937 P C 0.598 177.680 177.300 -0.363 0.000 1.162 937 P CA 1.590 64.426 63.100 -0.439 0.000 0.879 937 P CB -0.108 31.574 31.700 -0.031 0.000 0.786 938 Y N -0.511 119.710 120.300 -0.132 0.000 2.546 938 Y HA 0.177 4.725 4.550 -0.003 0.000 0.455 938 Y C 1.113 176.961 175.900 -0.087 0.000 1.363 938 Y CA -0.850 57.199 58.100 -0.085 0.000 2.050 938 Y CB -1.195 37.224 38.460 -0.067 0.000 1.778 938 Y HN -0.315 nan 8.280 nan 0.000 0.675 997 K N 1.103 121.373 120.400 -0.217 0.000 2.651 997 K HA 0.503 4.822 4.320 -0.003 0.000 0.259 997 K C -1.714 174.602 176.600 -0.473 0.000 1.017 997 K CA -0.062 56.071 56.287 -0.257 0.000 0.897 997 K CB 1.705 34.113 32.500 -0.153 0.000 1.262 997 K HN 0.465 nan 8.250 nan 0.000 0.460 998 D N 0.802 120.970 120.400 -0.388 0.000 3.134 998 D HA -0.106 4.532 4.640 -0.003 0.000 0.210 998 D C -0.875 175.197 176.300 -0.381 0.000 1.050 998 D CA 0.762 54.544 54.000 -0.362 0.000 0.954 998 D CB -1.191 39.432 40.800 -0.295 0.000 1.069 998 D HN 0.297 nan 8.370 nan 0.000 0.442 999 F N -0.111 119.769 119.950 -0.117 0.000 2.461 999 F HA 0.603 5.128 4.527 -0.003 0.000 0.332 999 F C 0.946 176.513 175.800 -0.387 0.000 1.073 999 F CA -1.079 56.800 58.000 -0.201 0.000 1.017 999 F CB 0.939 39.817 39.000 -0.203 0.000 1.301 999 F HN -0.258 nan 8.300 nan 0.000 0.492 1000 L N 0.767 121.882 121.223 -0.180 0.000 2.325 1000 L HA 0.566 4.904 4.340 -0.003 0.000 0.278 1000 L C -0.244 176.300 176.870 -0.544 0.000 1.023 1000 L CA -0.364 54.207 54.840 -0.448 0.000 0.811 1000 L CB 2.086 44.110 42.059 -0.059 0.000 1.249 1000 L HN 0.801 nan 8.230 nan 0.000 0.431 1001 T N -0.987 113.302 114.554 -0.441 0.000 2.841 1001 T HA 0.384 4.732 4.350 -0.003 0.000 0.296 1001 T C 1.077 175.744 174.700 -0.055 0.000 1.166 1001 T CA -0.858 61.016 62.100 -0.376 0.000 1.007 1001 T CB 1.167 69.972 68.868 -0.104 0.000 1.253 1001 T HN 0.420 nan 8.240 nan 0.000 0.511 1002 L N 0.390 121.584 121.223 -0.048 0.000 2.081 1002 L HA -0.111 4.228 4.340 -0.003 0.000 0.212 1002 L C 2.924 179.853 176.870 0.099 0.000 1.080 1002 L CA 2.141 57.075 54.840 0.156 0.000 0.754 1002 L CB -0.531 41.622 42.059 0.157 0.000 0.893 1002 L HN 0.920 nan 8.230 nan 0.000 0.433 1003 E N -0.472 119.750 120.200 0.038 0.000 2.085 1003 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 1003 E C 2.023 178.527 176.600 -0.160 0.000 0.994 1003 E CA 1.625 57.996 56.400 -0.049 0.000 0.801 1003 E CB 0.041 29.682 29.700 -0.099 0.000 0.743 1003 E HN 0.553 nan 8.360 nan 0.000 0.453 1004 H N 0.323 119.245 119.070 -0.247 0.000 2.293 1004 H HA -0.093 4.461 4.556 -0.003 0.000 0.300 1004 H C 2.168 177.034 175.328 -0.770 0.000 1.082 1004 H CA 1.684 57.411 56.048 -0.536 0.000 1.308 1004 H CB -0.341 29.165 29.762 -0.428 0.000 1.375 1004 H HN 0.144 nan 8.280 nan 0.000 0.495 1005 L N -0.086 120.970 121.223 -0.279 0.000 2.043 1005 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 1005 L C 2.205 178.963 176.870 -0.186 0.000 1.075 1005 L CA 1.285 55.913 54.840 -0.352 0.000 0.752 1005 L CB -0.487 41.250 42.059 -0.537 0.000 0.891 1005 L HN 0.302 nan 8.230 nan 0.000 0.432 1006 I N -1.141 119.451 120.570 0.037 0.000 2.286 1006 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 1006 I C 2.857 179.047 176.117 0.121 0.000 1.104 1006 I CA 0.848 62.265 61.300 0.196 0.000 1.397 1006 I CB -0.402 37.689 38.000 0.152 0.000 1.072 1006 I HN 0.432 nan 8.210 nan 0.000 0.417 1007 C N 0.929 120.212 119.300 -0.028 0.000 2.413 1007 C HA -0.250 4.208 4.460 -0.003 0.000 0.276 1007 C C 2.914 178.009 174.990 0.176 0.000 1.236 1007 C CA 0.977 60.017 59.018 0.038 0.000 1.735 1007 C CB -0.980 26.677 27.740 -0.139 0.000 2.031 1007 C HN 0.450 nan 8.230 nan 0.000 0.474 1008 Y N 1.842 122.208 120.300 0.111 0.000 2.128 1008 Y HA -0.134 4.414 4.550 -0.002 0.000 0.284 1008 Y C 2.930 178.922 175.900 0.153 0.000 1.154 1008 Y CA 1.695 59.848 58.100 0.088 0.000 1.149 1008 Y CB -1.404 37.070 38.460 0.024 0.000 0.976 1008 Y HN 0.348 nan 8.280 nan 0.000 0.505 1009 S N 0.128 116.037 115.700 0.348 0.000 2.359 1009 S HA -0.223 4.246 4.470 -0.003 0.000 0.224 1009 S C 1.872 176.763 174.600 0.485 0.000 1.035 1009 S CA 1.463 59.905 58.200 0.404 0.000 1.018 1009 S CB -0.900 62.544 63.200 0.407 0.000 0.876 1009 S HN 0.426 nan 8.310 nan 0.000 0.448 1010 F N 2.570 122.660 119.950 0.233 0.000 2.069 1010 F HA -0.178 4.348 4.527 -0.003 0.000 0.298 1010 F C 2.403 178.296 175.800 0.154 0.000 1.113 1010 F CA 1.634 59.737 58.000 0.171 0.000 1.214 1010 F CB -0.971 38.091 39.000 0.104 0.000 0.978 1010 F HN 0.210 nan 8.300 nan 0.000 0.474 1011 Q N -0.334 119.487 119.800 0.035 0.000 2.061 1011 Q HA -0.189 4.150 4.340 -0.003 0.000 0.204 1011 Q C 2.290 178.260 176.000 -0.049 0.000 0.984 1011 Q CA 2.114 57.866 55.803 -0.085 0.000 0.846 1011 Q CB -0.744 28.034 28.738 0.067 0.000 0.902 1011 Q HN 0.348 nan 8.270 nan 0.000 0.421 1012 V N 1.096 121.069 119.914 0.097 0.000 2.469 1012 V HA -0.286 3.832 4.120 -0.003 0.000 0.251 1012 V C 2.228 178.326 176.094 0.006 0.000 1.064 1012 V CA 1.770 64.138 62.300 0.112 0.000 1.066 1012 V CB -0.955 31.043 31.823 0.292 0.000 0.667 1012 V HN 0.405 nan 8.190 nan 0.000 0.461 1013 A N -0.336 122.492 122.820 0.012 0.000 1.897 1013 A HA -0.178 4.141 4.320 -0.003 0.000 0.215 1013 A C 2.305 179.719 177.584 -0.283 0.000 1.181 1013 A CA 1.627 53.514 52.037 -0.250 0.000 0.620 1013 A CB -0.370 18.572 19.000 -0.096 0.000 0.821 1013 A HN 0.512 nan 8.150 nan 0.000 0.443 1014 K N -0.645 119.586 120.400 -0.282 0.000 2.063 1014 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 1014 K C 2.130 178.544 176.600 -0.311 0.000 1.048 1014 K CA 1.216 57.347 56.287 -0.259 0.000 0.928 1014 K CB -0.478 31.842 32.500 -0.300 0.000 0.713 1014 K HN 0.468 nan 8.250 nan 0.000 0.442 1015 G N 1.210 109.771 108.800 -0.398 0.000 2.421 1015 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.216 1015 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.216 1015 G C 1.456 176.131 174.900 -0.375 0.000 1.171 1015 G CA 0.585 45.361 45.100 -0.540 0.000 0.775 1015 G HN 0.063 nan 8.290 nan 0.000 0.543 1016 M N 0.617 119.921 119.600 -0.494 0.000 2.159 1016 M HA -0.009 4.469 4.480 -0.003 0.000 0.263 1016 M C 2.254 178.130 176.300 -0.707 0.000 1.063 1016 M CA 1.189 55.995 55.300 -0.823 0.000 1.110 1016 M CB -0.948 30.630 32.600 -1.703 0.000 1.374 1016 M HN 0.522 nan 8.290 nan 0.000 0.411 1017 E N -0.410 119.520 120.200 -0.450 0.000 2.051 1017 E HA -0.242 4.107 4.350 -0.003 0.000 0.192 1017 E C 1.987 178.554 176.600 -0.056 0.000 0.991 1017 E CA 1.232 57.563 56.400 -0.115 0.000 0.799 1017 E CB -0.249 29.445 29.700 -0.009 0.000 0.748 1017 E HN 0.326 nan 8.360 nan 0.000 0.449 1018 F N 1.609 121.413 119.950 -0.243 0.000 2.043 1018 F HA -0.238 4.287 4.527 -0.003 0.000 0.297 1018 F C 1.972 177.688 175.800 -0.139 0.000 1.121 1018 F CA 1.756 59.644 58.000 -0.187 0.000 1.199 1018 F CB -0.629 38.139 39.000 -0.386 0.000 0.968 1018 F HN 0.026 nan 8.300 nan 0.000 0.478 1019 L N 0.012 121.052 121.223 -0.304 0.000 2.013 1019 L HA -0.290 4.048 4.340 -0.003 0.000 0.212 1019 L C 2.803 179.538 176.870 -0.224 0.000 1.073 1019 L CA 1.442 56.087 54.840 -0.326 0.000 0.753 1019 L CB -1.348 40.614 42.059 -0.160 0.000 0.890 1019 L HN 0.333 nan 8.230 nan 0.000 0.432 1020 A N 0.118 122.862 122.820 -0.126 0.000 1.877 1020 A HA -0.244 4.075 4.320 -0.003 0.000 0.216 1020 A C 2.424 179.980 177.584 -0.045 0.000 1.186 1020 A CA 1.993 54.023 52.037 -0.011 0.000 0.620 1020 A CB -0.898 18.176 19.000 0.123 0.000 0.822 1020 A HN 0.528 nan 8.150 nan 0.000 0.443 1021 S N -0.873 114.782 115.700 -0.076 0.000 2.571 1021 S HA -0.084 4.384 4.470 -0.003 0.000 0.245 1021 S C 1.200 175.733 174.600 -0.112 0.000 0.976 1021 S CA 1.144 59.305 58.200 -0.065 0.000 0.954 1021 S CB -0.352 62.828 63.200 -0.033 0.000 0.756 1021 S HN 0.545 nan 8.310 nan 0.000 0.535 1022 R N 0.779 121.178 120.500 -0.167 0.000 2.700 1022 R HA 0.293 4.631 4.340 -0.003 0.000 0.399 1022 R C -0.262 176.019 176.300 -0.031 0.000 1.115 1022 R CA -0.244 55.783 56.100 -0.122 0.000 1.058 1022 R CB 0.064 30.212 30.300 -0.254 0.000 1.389 1022 R HN 0.441 nan 8.270 nan 0.000 0.582 1023 K N 0.797 121.182 120.400 -0.026 0.000 3.278 1023 K HA -0.227 4.091 4.320 -0.003 0.000 0.270 1023 K C -1.360 175.224 176.600 -0.026 0.000 0.955 1023 K CA 0.372 56.653 56.287 -0.009 0.000 0.723 1023 K CB -1.229 31.272 32.500 0.002 0.000 1.382 1023 K HN 0.318 nan 8.250 nan 0.000 0.461 1024 C N 0.997 120.277 119.300 -0.033 0.000 2.634 1024 C HA 0.704 5.162 4.460 -0.003 0.000 0.313 1024 C C -0.023 174.973 174.990 0.010 0.000 1.198 1024 C CA -0.884 58.111 59.018 -0.039 0.000 1.605 1024 C CB 1.036 28.730 27.740 -0.076 0.000 2.196 1024 C HN 0.453 nan 8.230 nan 0.000 0.486 1025 I N 3.098 123.681 120.570 0.021 0.000 2.466 1025 I HA 0.237 4.405 4.170 -0.003 0.000 0.289 1025 I C 1.086 177.251 176.117 0.081 0.000 1.026 1025 I CA -0.410 60.945 61.300 0.092 0.000 1.078 1025 I CB 1.391 39.453 38.000 0.104 0.000 1.249 1025 I HN 0.804 nan 8.210 nan 0.000 0.429 1026 H N 6.756 125.862 119.070 0.060 0.000 2.326 1026 H HA 0.005 4.560 4.556 -0.003 0.000 0.301 1026 H C 1.043 176.397 175.328 0.044 0.000 1.081 1026 H CA 2.002 58.075 56.048 0.042 0.000 1.334 1026 H CB 0.463 30.267 29.762 0.070 0.000 1.385 1026 H HN 0.641 nan 8.280 nan 0.000 0.504 1027 R N -0.796 119.902 120.500 0.330 0.000 3.785 1027 R HA -0.195 4.143 4.340 -0.003 0.000 0.476 1027 R C -0.410 176.111 176.300 0.368 0.000 0.905 1027 R CA 1.296 57.565 56.100 0.282 0.000 1.412 1027 R CB -1.477 28.747 30.300 -0.127 0.000 2.077 1027 R HN 0.395 nan 8.270 nan 0.000 0.504 1028 D N -0.102 120.603 120.400 0.509 0.000 3.279 1028 D HA 0.115 4.753 4.640 -0.003 0.000 0.336 1028 D C -1.113 175.273 176.300 0.142 0.000 1.512 1028 D CA -0.441 53.757 54.000 0.330 0.000 0.754 1028 D CB 0.362 41.304 40.800 0.237 0.000 1.278 1028 D HN 0.053 nan 8.370 nan 0.000 0.553 1029 L N 1.750 122.976 121.223 0.006 0.000 2.500 1029 L HA 0.601 4.939 4.340 -0.003 0.000 0.272 1029 L C -0.400 176.479 176.870 0.015 0.000 1.149 1029 L CA 0.498 55.210 54.840 -0.213 0.000 0.897 1029 L CB 0.047 42.122 42.059 0.027 0.000 1.178 1029 L HN 0.281 nan 8.230 nan 0.000 0.473 1030 A N 3.993 126.768 122.820 -0.074 0.000 2.608 1030 A HA 0.692 5.010 4.320 -0.003 0.000 0.292 1030 A C 0.570 178.156 177.584 0.004 0.000 1.066 1030 A CA -0.180 51.819 52.037 -0.065 0.000 0.676 1030 A CB 0.396 19.008 19.000 -0.646 0.000 1.277 1030 A HN 1.009 nan 8.150 nan 0.000 0.413 1031 A N 0.690 123.574 122.820 0.106 0.000 1.986 1031 A HA -0.187 4.132 4.320 -0.003 0.000 0.220 1031 A C 1.915 179.517 177.584 0.030 0.000 1.171 1031 A CA 2.142 54.228 52.037 0.082 0.000 0.640 1031 A CB -0.629 18.452 19.000 0.135 0.000 0.811 1031 A HN 1.079 nan 8.150 nan 0.000 0.451 1032 R N -1.142 119.345 120.500 -0.022 0.000 2.280 1032 R HA 0.032 4.371 4.340 -0.003 0.000 0.207 1032 R C 0.231 176.577 176.300 0.078 0.000 1.043 1032 R CA 1.302 57.379 56.100 -0.038 0.000 1.006 1032 R CB -0.352 29.863 30.300 -0.142 0.000 0.885 1032 R HN 0.302 nan 8.270 nan 0.000 0.467 1033 N N 0.731 119.486 118.700 0.091 0.000 2.273 1033 N HA 0.174 4.913 4.740 -0.003 0.000 0.231 1033 N C -0.923 174.655 175.510 0.115 0.000 1.134 1033 N CA 0.037 53.206 53.050 0.198 0.000 0.856 1033 N CB 0.726 39.321 38.487 0.180 0.000 1.068 1033 N HN 0.120 nan 8.380 nan 0.000 0.510 1034 I N 1.681 122.298 120.570 0.078 0.000 2.418 1034 I HA 0.370 4.539 4.170 -0.003 0.000 0.287 1034 I C -0.000 176.119 176.117 0.003 0.000 1.008 1034 I CA -0.620 60.691 61.300 0.018 0.000 1.104 1034 I CB 1.555 39.548 38.000 -0.012 0.000 1.264 1034 I HN -0.220 nan 8.210 nan 0.000 0.438 1035 L N 5.925 127.132 121.223 -0.026 0.000 2.322 1035 L HA 0.533 4.871 4.340 -0.003 0.000 0.279 1035 L C -0.471 176.333 176.870 -0.109 0.000 1.036 1035 L CA -0.945 53.864 54.840 -0.052 0.000 0.807 1035 L CB 2.055 44.073 42.059 -0.067 0.000 1.226 1035 L HN 0.339 nan 8.230 nan 0.000 0.433 1036 L N 1.673 122.819 121.223 -0.129 0.000 2.307 1036 L HA 0.576 4.915 4.340 -0.003 0.000 0.284 1036 L C -0.140 176.728 176.870 -0.002 0.000 1.023 1036 L CA 0.542 55.281 54.840 -0.168 0.000 0.810 1036 L CB 1.678 43.502 42.059 -0.392 0.000 1.231 1036 L HN 0.599 nan 8.230 nan 0.000 0.423 1037 S N 1.983 117.705 115.700 0.036 0.000 2.786 1037 S HA 0.540 5.008 4.470 -0.003 0.000 0.302 1037 S C -0.671 174.094 174.600 0.275 0.000 1.080 1037 S CA -0.797 57.479 58.200 0.127 0.000 0.925 1037 S CB 0.783 64.007 63.200 0.039 0.000 1.325 1037 S HN 0.618 nan 8.310 nan 0.000 0.576 1038 E N 1.800 122.136 120.200 0.227 0.000 2.408 1038 E HA 0.085 4.433 4.350 -0.003 0.000 0.259 1038 E C -0.404 176.273 176.600 0.129 0.000 1.110 1038 E CA 0.117 56.666 56.400 0.248 0.000 0.929 1038 E CB 0.189 29.984 29.700 0.158 0.000 0.971 1038 E HN 0.438 nan 8.360 nan 0.000 0.438 1039 K N 1.807 122.267 120.400 0.101 0.000 3.451 1039 K HA -0.260 4.059 4.320 -0.003 0.000 0.273 1039 K C -0.628 176.008 176.600 0.059 0.000 0.944 1039 K CA 0.743 57.067 56.287 0.061 0.000 0.734 1039 K CB -1.905 30.626 32.500 0.052 0.000 1.437 1039 K HN 0.666 nan 8.250 nan 0.000 0.454 1040 N N -1.407 117.327 118.700 0.057 0.000 2.701 1040 N HA -0.209 4.530 4.740 -0.003 0.000 0.252 1040 N C -0.519 175.090 175.510 0.165 0.000 1.002 1040 N CA 1.147 54.285 53.050 0.146 0.000 0.758 1040 N CB -0.567 38.046 38.487 0.211 0.000 0.937 1040 N HN 0.245 nan 8.380 nan 0.000 0.538 1041 V N 0.442 120.403 119.914 0.078 0.000 2.370 1041 V HA 0.467 4.585 4.120 -0.003 0.000 0.279 1041 V C 0.680 176.777 176.094 0.006 0.000 1.029 1041 V CA -0.954 61.384 62.300 0.062 0.000 0.870 1041 V CB 1.423 33.272 31.823 0.042 0.000 0.984 1041 V HN 0.161 nan 8.190 nan 0.000 0.451 1042 V N 2.935 122.851 119.914 0.004 0.000 2.713 1042 V HA 0.754 4.872 4.120 -0.003 0.000 0.307 1042 V C -0.432 175.642 176.094 -0.032 0.000 1.052 1042 V CA -0.904 61.355 62.300 -0.069 0.000 0.967 1042 V CB 1.543 33.300 31.823 -0.111 0.000 1.019 1042 V HN 0.860 nan 8.190 nan 0.000 0.459 1043 K N 3.689 124.061 120.400 -0.047 0.000 2.507 1043 K HA 0.604 4.922 4.320 -0.003 0.000 0.251 1043 K C -1.152 175.431 176.600 -0.027 0.000 0.943 1043 K CA -0.590 55.678 56.287 -0.032 0.000 0.794 1043 K CB 2.497 34.977 32.500 -0.034 0.000 1.188 1043 K HN 0.687 nan 8.250 nan 0.000 0.428 1044 I N 3.461 124.021 120.570 -0.016 0.000 2.598 1044 I HA 0.006 4.174 4.170 -0.003 0.000 0.284 1044 I C 0.706 176.837 176.117 0.024 0.000 1.140 1044 I CA -0.035 61.275 61.300 0.017 0.000 1.420 1044 I CB -0.030 37.986 38.000 0.026 0.000 1.387 1044 I HN 0.757 nan 8.210 nan 0.000 0.553 1045 C N 3.447 122.773 119.300 0.044 0.000 3.308 1045 C HA 0.804 5.262 4.460 -0.003 0.000 0.360 1045 C C -1.014 173.996 174.990 0.033 0.000 1.695 1045 C CA -0.625 58.362 59.018 -0.052 0.000 1.366 1045 C CB 1.974 29.587 27.740 -0.212 0.000 2.121 1045 C HN 0.769 nan 8.230 nan 0.000 0.442 1046 D N -1.064 119.237 120.400 -0.164 0.000 2.688 1046 D HA 0.415 5.053 4.640 -0.003 0.000 0.210 1046 D C -0.426 175.756 176.300 -0.197 0.000 1.333 1046 D CA -0.504 53.442 54.000 -0.090 0.000 0.920 1046 D CB 0.954 41.626 40.800 -0.213 0.000 1.554 1046 D HN 0.435 nan 8.370 nan 0.000 0.579 1047 F N 2.224 122.159 119.950 -0.026 0.000 2.179 1047 F HA 0.413 4.938 4.527 -0.003 0.000 0.292 1047 F C 1.918 177.693 175.800 -0.042 0.000 1.089 1047 F CA 1.465 59.445 58.000 -0.034 0.000 1.295 1047 F CB -0.009 38.973 39.000 -0.029 0.000 1.041 1047 F HN 0.611 nan 8.300 nan 0.000 0.487 1068 P HA -0.086 nan 4.420 nan 0.000 0.228 1068 P C 1.423 178.992 177.300 0.449 0.000 1.151 1068 P CA 0.939 64.243 63.100 0.340 0.000 0.770 1068 P CB 0.426 32.234 31.700 0.180 0.000 0.786 1069 L N -0.077 121.324 121.223 0.297 0.000 2.127 1069 L HA -0.154 4.184 4.340 -0.003 0.000 0.211 1069 L C 2.360 179.400 176.870 0.284 0.000 1.089 1069 L CA 1.597 56.566 54.840 0.215 0.000 0.757 1069 L CB -0.915 41.226 42.059 0.136 0.000 0.899 1069 L HN 0.019 nan 8.230 nan 0.000 0.434 1070 K N -1.064 119.521 120.400 0.309 0.000 2.515 1070 K HA -0.135 4.183 4.320 -0.003 0.000 0.196 1070 K C 1.597 178.212 176.600 0.024 0.000 1.038 1070 K CA 0.807 57.184 56.287 0.150 0.000 0.967 1070 K CB 0.029 32.427 32.500 -0.170 0.000 0.780 1070 K HN 0.475 nan 8.250 nan 0.000 0.483 1071 W N 0.258 121.743 121.300 0.308 0.000 2.871 1071 W HA 0.237 4.896 4.660 -0.002 0.000 0.267 1071 W C 0.498 177.250 176.519 0.388 0.000 1.180 1071 W CA -0.428 57.130 57.345 0.354 0.000 1.463 1071 W CB 0.243 29.867 29.460 0.273 0.000 0.966 1071 W HN -0.022 nan 8.180 nan 0.000 0.605 1072 M N 0.992 120.819 119.600 0.378 0.000 2.248 1072 M HA 0.245 4.723 4.480 -0.003 0.000 0.337 1072 M C 0.578 176.657 176.300 -0.368 0.000 1.121 1072 M CA 0.165 55.508 55.300 0.071 0.000 1.155 1072 M CB 0.648 33.228 32.600 -0.033 0.000 1.514 1072 M HN -0.256 nan 8.290 nan 0.000 0.452 1073 A N 3.962 126.389 122.820 -0.654 0.000 2.304 1073 A HA 0.414 4.732 4.320 -0.003 0.000 0.271 1073 A C -1.888 175.158 177.584 -0.897 0.000 1.091 1073 A CA -1.526 49.697 52.037 -1.357 0.000 0.812 1073 A CB -0.134 18.437 19.000 -0.714 0.000 1.056 1073 A HN 0.604 nan 8.150 nan 0.000 0.489 1074 P HA -0.271 nan 4.420 nan 0.000 0.215 1074 P C 1.406 178.570 177.300 -0.227 0.000 1.163 1074 P CA 2.019 64.848 63.100 -0.452 0.000 0.894 1074 P CB 0.062 31.590 31.700 -0.287 0.000 0.791 1075 E N -1.019 119.060 120.200 -0.202 0.000 2.110 1075 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 1075 E C 1.593 178.080 176.600 -0.189 0.000 0.988 1075 E CA 1.818 58.152 56.400 -0.111 0.000 0.804 1075 E CB -1.831 27.813 29.700 -0.093 0.000 0.745 1075 E HN 0.184 nan 8.360 nan 0.000 0.458 1076 T N 1.761 116.125 114.554 -0.316 0.000 2.821 1076 T HA -0.013 4.336 4.350 -0.003 0.000 0.267 1076 T C 2.082 176.546 174.700 -0.395 0.000 1.046 1076 T CA 1.251 63.092 62.100 -0.431 0.000 1.139 1076 T CB -0.135 68.396 68.868 -0.561 0.000 0.871 1076 T HN 0.160 nan 8.240 nan 0.000 0.454 1077 I N -0.096 120.210 120.570 -0.440 0.000 2.193 1077 I HA -0.057 4.111 4.170 -0.003 0.000 0.240 1077 I C 1.761 177.583 176.117 -0.491 0.000 1.084 1077 I CA 1.378 62.364 61.300 -0.524 0.000 1.365 1077 I CB -0.247 37.272 38.000 -0.803 0.000 1.064 1077 I HN 0.180 nan 8.210 nan 0.000 0.410 1078 F N 0.422 120.275 119.950 -0.162 0.000 2.615 1078 F HA -0.061 4.465 4.527 -0.002 0.000 0.297 1078 F C 1.637 177.378 175.800 -0.098 0.000 1.124 1078 F CA 0.715 58.643 58.000 -0.121 0.000 1.451 1078 F CB -0.234 38.690 39.000 -0.125 0.000 1.103 1078 F HN 0.107 nan 8.300 nan 0.000 0.569 1079 D N -1.150 119.261 120.400 0.018 0.000 2.498 1079 D HA 0.136 4.774 4.640 -0.003 0.000 0.223 1079 D C 0.914 177.192 176.300 -0.036 0.000 1.125 1079 D CA 0.040 54.040 54.000 0.000 0.000 0.835 1079 D CB 0.302 41.101 40.800 -0.002 0.000 1.086 1079 D HN 0.036 nan 8.370 nan 0.000 0.510 1080 R N -0.001 120.438 120.500 -0.101 0.000 3.963 1080 R HA -0.123 4.216 4.340 -0.003 0.000 0.394 1080 R C -0.638 175.612 176.300 -0.083 0.000 1.131 1080 R CA 0.148 56.194 56.100 -0.089 0.000 1.059 1080 R CB -1.730 28.578 30.300 0.014 0.000 1.614 1080 R HN 0.020 nan 8.270 nan 0.000 0.546 1081 V N 2.177 122.010 119.914 -0.135 0.000 2.372 1081 V HA 0.155 4.273 4.120 -0.003 0.000 0.261 1081 V C 0.057 176.075 176.094 -0.126 0.000 1.055 1081 V CA 0.141 62.402 62.300 -0.064 0.000 0.930 1081 V CB 0.186 31.984 31.823 -0.041 0.000 1.031 1081 V HN 0.044 nan 8.190 nan 0.000 0.479 1082 Y N 3.664 123.975 120.300 0.019 0.000 2.341 1082 Y HA 0.551 5.100 4.550 -0.002 0.000 0.340 1082 Y C 0.913 176.841 175.900 0.046 0.000 0.997 1082 Y CA -0.338 57.785 58.100 0.039 0.000 1.149 1082 Y CB 1.624 40.111 38.460 0.045 0.000 1.171 1082 Y HN 0.741 nan 8.280 nan 0.000 0.494 1083 T N -0.965 113.697 114.554 0.180 0.000 2.864 1083 T HA 0.468 4.816 4.350 -0.003 0.000 0.289 1083 T C 0.784 175.581 174.700 0.162 0.000 1.082 1083 T CA -0.803 61.378 62.100 0.136 0.000 1.009 1083 T CB 0.922 69.839 68.868 0.082 0.000 1.234 1083 T HN 0.534 nan 8.240 nan 0.000 0.526 1084 I N 0.565 121.218 120.570 0.138 0.000 2.454 1084 I HA -0.163 4.005 4.170 -0.003 0.000 0.254 1084 I C 2.470 178.667 176.117 0.135 0.000 1.156 1084 I CA 1.206 62.609 61.300 0.172 0.000 1.433 1084 I CB -0.315 37.773 38.000 0.147 0.000 1.082 1084 I HN 0.665 nan 8.210 nan 0.000 0.432 1085 Q N 0.302 120.153 119.800 0.086 0.000 2.245 1085 Q HA -0.108 4.230 4.340 -0.003 0.000 0.201 1085 Q C 2.376 178.460 176.000 0.141 0.000 0.955 1085 Q CA 1.547 57.385 55.803 0.058 0.000 0.870 1085 Q CB -0.212 28.554 28.738 0.046 0.000 0.945 1085 Q HN 0.550 nan 8.270 nan 0.000 0.461 1086 S N 0.476 116.270 115.700 0.156 0.000 2.399 1086 S HA -0.179 4.289 4.470 -0.003 0.000 0.231 1086 S C 1.323 176.114 174.600 0.319 0.000 1.022 1086 S CA 1.274 59.584 58.200 0.183 0.000 0.983 1086 S CB -0.182 63.071 63.200 0.087 0.000 0.803 1086 S HN 0.198 nan 8.310 nan 0.000 0.480 1087 D N 1.396 121.991 120.400 0.324 0.000 2.178 1087 D HA 0.016 4.654 4.640 -0.003 0.000 0.202 1087 D C 1.994 178.569 176.300 0.458 0.000 0.974 1087 D CA 0.783 55.043 54.000 0.434 0.000 0.841 1087 D CB -0.321 40.781 40.800 0.503 0.000 0.953 1087 D HN 0.344 nan 8.370 nan 0.000 0.478 1088 V N 0.907 120.936 119.914 0.193 0.000 2.626 1088 V HA -0.168 3.951 4.120 -0.003 0.000 0.252 1088 V C 2.083 178.365 176.094 0.312 0.000 1.067 1088 V CA 0.950 63.257 62.300 0.012 0.000 1.081 1088 V CB -0.381 31.279 31.823 -0.271 0.000 0.686 1088 V HN 0.404 nan 8.190 nan 0.000 0.468 1089 W N 1.048 122.491 121.300 0.238 0.000 2.381 1089 W HA -0.142 4.516 4.660 -0.003 0.000 0.301 1089 W C 2.342 179.147 176.519 0.477 0.000 1.205 1089 W CA 1.748 59.318 57.345 0.374 0.000 1.285 1089 W CB -0.408 29.232 29.460 0.300 0.000 1.133 1089 W HN 0.320 nan 8.180 nan 0.000 0.521 1090 S N 0.822 116.965 115.700 0.739 0.000 2.383 1090 S HA -0.209 4.260 4.470 -0.003 0.000 0.227 1090 S C 1.499 176.433 174.600 0.556 0.000 1.026 1090 S CA 1.408 60.014 58.200 0.676 0.000 0.981 1090 S CB -0.982 62.583 63.200 0.608 0.000 0.818 1090 S HN 0.317 nan 8.310 nan 0.000 0.472 1091 F N 2.659 122.839 119.950 0.383 0.000 2.451 1091 F HA 0.063 4.588 4.527 -0.003 0.000 0.299 1091 F C 2.014 177.948 175.800 0.223 0.000 1.101 1091 F CA 0.779 58.975 58.000 0.327 0.000 1.436 1091 F CB -0.639 38.607 39.000 0.410 0.000 1.074 1091 F HN 0.192 nan 8.300 nan 0.000 0.553 1092 G N -0.159 108.749 108.800 0.180 0.000 2.394 1092 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.214 1092 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.214 1092 G C 1.670 176.675 174.900 0.174 0.000 1.176 1092 G CA 0.995 45.984 45.100 -0.186 0.000 0.786 1092 G HN 0.288 nan 8.290 nan 0.000 0.533 1093 V N 0.936 121.155 119.914 0.507 0.000 2.515 1093 V HA -0.102 4.016 4.120 -0.003 0.000 0.250 1093 V C 2.644 178.961 176.094 0.371 0.000 1.058 1093 V CA 1.470 64.008 62.300 0.397 0.000 1.064 1093 V CB -0.399 31.471 31.823 0.078 0.000 0.675 1093 V HN 0.353 nan 8.190 nan 0.000 0.461 1094 L N 0.000 121.409 121.223 0.310 0.000 2.017 1094 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 1094 L C 2.221 179.157 176.870 0.109 0.000 1.073 1094 L CA 1.909 56.884 54.840 0.224 0.000 0.745 1094 L CB -0.578 41.535 42.059 0.090 0.000 0.894 1094 L HN 0.196 nan 8.230 nan 0.000 0.432 1095 L N -1.877 119.310 121.223 -0.060 0.000 2.042 1095 L HA -0.261 4.078 4.340 -0.003 0.000 0.210 1095 L C 2.465 179.515 176.870 0.300 0.000 1.076 1095 L CA 1.937 56.808 54.840 0.052 0.000 0.749 1095 L CB -0.931 41.067 42.059 -0.101 0.000 0.893 1095 L HN 0.521 nan 8.230 nan 0.000 0.432 1096 W N 1.423 122.807 121.300 0.141 0.000 2.338 1096 W HA -0.209 4.449 4.660 -0.003 0.000 0.304 1096 W C 2.456 179.070 176.519 0.158 0.000 1.212 1096 W CA 1.802 59.263 57.345 0.193 0.000 1.264 1096 W CB -0.011 29.590 29.460 0.234 0.000 1.142 1096 W HN 0.100 nan 8.180 nan 0.000 0.512 1097 E N 0.073 120.511 120.200 0.397 0.000 2.038 1097 E HA -0.274 4.074 4.350 -0.003 0.000 0.195 1097 E C 2.141 178.733 176.600 -0.013 0.000 1.000 1097 E CA 2.005 58.538 56.400 0.223 0.000 0.803 1097 E CB -0.584 29.318 29.700 0.336 0.000 0.750 1097 E HN 0.345 nan 8.360 nan 0.000 0.448 1098 I N 0.202 120.772 120.570 -0.000 0.000 2.151 1098 I HA -0.268 3.900 4.170 -0.003 0.000 0.243 1098 I C 1.555 177.445 176.117 -0.378 0.000 1.080 1098 I CA 1.279 62.473 61.300 -0.176 0.000 1.339 1098 I CB -0.191 37.680 38.000 -0.215 0.000 1.039 1098 I HN 0.051 nan 8.210 nan 0.000 0.409 1099 F N 0.402 120.266 119.950 -0.144 0.000 2.693 1099 F HA 0.017 4.542 4.527 -0.003 0.000 0.303 1099 F C 1.907 177.547 175.800 -0.265 0.000 1.143 1099 F CA 0.209 58.107 58.000 -0.170 0.000 1.389 1099 F CB -0.244 38.688 39.000 -0.114 0.000 1.060 1099 F HN 0.069 nan 8.300 nan 0.000 0.535 1100 S N -1.406 114.117 115.700 -0.295 0.000 2.666 1100 S HA 0.215 4.684 4.470 -0.003 0.000 0.239 1100 S C 0.499 174.956 174.600 -0.238 0.000 1.031 1100 S CA -0.240 57.732 58.200 -0.380 0.000 1.015 1100 S CB -0.386 62.223 63.200 -0.986 0.000 0.981 1100 S HN 0.219 nan 8.310 nan 0.000 0.547 1101 L N 1.527 122.552 121.223 -0.330 0.000 3.713 1101 L HA -0.212 4.126 4.340 -0.003 0.000 0.499 1101 L C 1.121 177.869 176.870 -0.204 0.000 1.281 1101 L CA 0.420 55.033 54.840 -0.377 0.000 0.796 1101 L CB -1.853 39.803 42.059 -0.672 0.000 1.535 1101 L HN 0.810 nan 8.230 nan 0.000 0.851 1102 G N -1.070 107.657 108.800 -0.121 0.000 2.137 1102 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.237 1102 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.237 1102 G C 0.486 175.402 174.900 0.027 0.000 1.002 1102 G CA 0.281 45.367 45.100 -0.024 0.000 0.702 1102 G HN 1.319 nan 8.290 nan 0.000 0.515 1103 A N -0.422 122.398 122.820 0.001 0.000 2.280 1103 A HA 0.791 5.109 4.320 -0.003 0.000 0.268 1103 A C 0.931 178.700 177.584 0.309 0.000 1.111 1103 A CA 0.845 52.944 52.037 0.104 0.000 0.814 1103 A CB 0.776 19.788 19.000 0.020 0.000 1.093 1103 A HN 1.469 nan 8.150 nan 0.000 0.498 1104 S N 1.512 117.404 115.700 0.320 0.000 2.438 1104 S HA 0.512 4.980 4.470 -0.003 0.000 0.293 1104 S C -2.373 172.331 174.600 0.173 0.000 1.141 1104 S CA -1.686 56.681 58.200 0.279 0.000 1.080 1104 S CB 0.368 63.674 63.200 0.178 0.000 0.978 1104 S HN 0.546 nan 8.310 nan 0.000 0.479 1105 P HA -0.064 nan 4.420 nan 0.000 0.266 1105 P C -0.795 176.104 177.300 -0.669 0.000 1.186 1105 P CA 0.388 62.991 63.100 -0.830 0.000 0.767 1105 P CB -0.115 30.993 31.700 -0.988 0.000 0.820 1106 Y N -1.398 118.483 120.300 -0.698 0.000 3.027 1106 Y HA -0.163 4.386 4.550 -0.003 0.000 0.195 1106 Y C -1.362 174.369 175.900 -0.282 0.000 1.381 1106 Y CA -0.114 57.715 58.100 -0.452 0.000 1.015 1106 Y CB -2.824 35.352 38.460 -0.474 0.000 1.329 1106 Y HN 0.426 nan 8.280 nan 0.000 0.462 1107 P HA 0.121 nan 4.420 nan 0.000 0.264 1107 P C 1.295 178.587 177.300 -0.013 0.000 1.183 1107 P CA 1.734 64.828 63.100 -0.009 0.000 0.763 1107 P CB 1.233 32.970 31.700 0.062 0.000 0.807 1108 G N 1.876 110.666 108.800 -0.016 0.000 2.435 1108 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.245 1108 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.245 1108 G C 0.206 175.075 174.900 -0.051 0.000 1.073 1108 G CA 0.280 45.366 45.100 -0.023 0.000 0.638 1108 G HN 0.582 nan 8.290 nan 0.000 0.521 1109 V N 2.031 121.899 119.914 -0.077 0.000 2.694 1109 V HA 0.292 4.410 4.120 -0.003 0.000 0.306 1109 V C 0.970 176.946 176.094 -0.197 0.000 1.054 1109 V CA 0.885 63.100 62.300 -0.141 0.000 1.161 1109 V CB 1.419 33.105 31.823 -0.227 0.000 0.916 1109 V HN 0.546 nan 8.190 nan 0.000 0.490 1110 K N 4.602 124.900 120.400 -0.171 0.000 2.172 1110 K HA 0.363 4.681 4.320 -0.003 0.000 0.276 1110 K C -0.427 176.026 176.600 -0.246 0.000 1.013 1110 K CA -0.855 55.338 56.287 -0.156 0.000 0.913 1110 K CB 0.798 33.249 32.500 -0.082 0.000 1.055 1110 K HN 0.481 nan 8.250 nan 0.000 0.461 1111 I N 6.133 126.554 120.570 -0.248 0.000 2.349 1111 I HA 0.021 4.189 4.170 -0.003 0.000 0.302 1111 I C 0.016 176.089 176.117 -0.072 0.000 1.180 1111 I CA 0.161 61.298 61.300 -0.273 0.000 1.405 1111 I CB -1.366 36.511 38.000 -0.204 0.000 1.474 1111 I HN 0.709 nan 8.210 nan 0.000 0.632 1112 D N 3.980 124.380 120.400 0.000 0.000 2.904 1112 D HA 0.235 4.873 4.640 -0.003 0.000 0.290 1112 D C 0.729 177.091 176.300 0.104 0.000 1.180 1112 D CA -0.515 53.512 54.000 0.045 0.000 1.065 1112 D CB 0.822 41.633 40.800 0.017 0.000 1.386 1112 D HN -0.045 nan 8.370 nan 0.000 0.599 1113 E N 0.304 120.546 120.200 0.069 0.000 2.023 1113 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 1113 E C 1.622 178.268 176.600 0.077 0.000 1.003 1113 E CA 1.423 57.867 56.400 0.073 0.000 0.809 1113 E CB -0.256 29.474 29.700 0.050 0.000 0.755 1113 E HN 0.591 nan 8.360 nan 0.000 0.449 1114 E N -0.127 120.111 120.200 0.064 0.000 2.267 1114 E HA -0.181 4.167 4.350 -0.003 0.000 0.197 1114 E C 1.856 178.498 176.600 0.071 0.000 0.998 1114 E CA 0.458 56.887 56.400 0.050 0.000 0.830 1114 E CB -0.280 29.443 29.700 0.038 0.000 0.751 1114 E HN 0.158 nan 8.360 nan 0.000 0.491 1115 F N 1.256 121.164 119.950 -0.071 0.000 2.102 1115 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 1115 F C 2.058 177.795 175.800 -0.105 0.000 1.105 1115 F CA 0.980 58.898 58.000 -0.138 0.000 1.239 1115 F CB -0.645 38.233 39.000 -0.202 0.000 0.991 1115 F HN 0.008 nan 8.300 nan 0.000 0.474 1116 C N 1.200 120.387 119.300 -0.188 0.000 2.425 1116 C HA -0.138 4.320 4.460 -0.003 0.000 0.277 1116 C C 2.780 177.799 174.990 0.049 0.000 1.280 1116 C CA 1.080 60.023 59.018 -0.126 0.000 1.744 1116 C CB -1.402 26.428 27.740 0.150 0.000 1.989 1116 C HN 0.452 nan 8.230 nan 0.000 0.491 1117 R N 0.787 121.292 120.500 0.008 0.000 2.064 1117 R HA -0.075 4.263 4.340 -0.003 0.000 0.228 1117 R C 2.510 178.770 176.300 -0.066 0.000 1.144 1117 R CA 1.297 57.373 56.100 -0.040 0.000 0.932 1117 R CB -0.400 29.880 30.300 -0.034 0.000 0.833 1117 R HN 0.533 nan 8.270 nan 0.000 0.429 1118 R N 0.595 121.057 120.500 -0.063 0.000 2.133 1118 R HA -0.187 4.151 4.340 -0.003 0.000 0.247 1118 R C 2.335 178.587 176.300 -0.081 0.000 1.151 1118 R CA 1.333 57.401 56.100 -0.054 0.000 0.971 1118 R CB -0.578 29.709 30.300 -0.021 0.000 0.866 1118 R HN 0.125 nan 8.270 nan 0.000 0.447 1119 L N 1.418 122.532 121.223 -0.182 0.000 2.017 1119 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 1119 L C 2.129 178.966 176.870 -0.054 0.000 1.073 1119 L CA 1.838 56.569 54.840 -0.183 0.000 0.745 1119 L CB -0.264 41.524 42.059 -0.453 0.000 0.894 1119 L HN -0.002 nan 8.230 nan 0.000 0.432 1120 K N -0.858 119.511 120.400 -0.052 0.000 2.418 1120 K HA -0.132 4.186 4.320 -0.003 0.000 0.195 1120 K C 1.798 178.369 176.600 -0.048 0.000 1.035 1120 K CA 0.673 56.935 56.287 -0.040 0.000 1.003 1120 K CB 0.102 32.539 32.500 -0.106 0.000 0.793 1120 K HN 0.431 nan 8.250 nan 0.000 0.494 1121 E N -0.941 119.233 120.200 -0.044 0.000 2.442 1121 E HA -0.016 4.333 4.350 -0.003 0.000 0.195 1121 E C 0.625 177.217 176.600 -0.013 0.000 1.030 1121 E CA 0.654 57.034 56.400 -0.034 0.000 0.869 1121 E CB 0.341 30.021 29.700 -0.033 0.000 0.857 1121 E HN 0.496 nan 8.360 nan 0.000 0.505 1122 G N 0.872 109.674 108.800 0.003 0.000 2.201 1122 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.212 1122 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.212 1122 G C 0.454 175.373 174.900 0.032 0.000 0.994 1122 G CA 0.241 45.353 45.100 0.021 0.000 0.644 1122 G HN 0.350 nan 8.290 nan 0.000 0.508 1123 T N 0.627 115.196 114.554 0.024 0.000 2.930 1123 T HA 0.704 5.052 4.350 -0.003 0.000 0.306 1123 T C 0.418 175.145 174.700 0.046 0.000 1.045 1123 T CA -0.080 62.043 62.100 0.038 0.000 1.134 1123 T CB 2.176 71.066 68.868 0.036 0.000 0.961 1123 T HN 0.421 nan 8.240 nan 0.000 0.545 1124 R N 1.159 121.695 120.500 0.060 0.000 3.018 1124 R HA 0.523 4.861 4.340 -0.003 0.000 0.243 1124 R C -0.076 176.237 176.300 0.023 0.000 1.315 1124 R CA -1.164 54.944 56.100 0.014 0.000 1.039 1124 R CB 1.205 31.577 30.300 0.120 0.000 1.315 1124 R HN 0.650 nan 8.270 nan 0.000 0.492 1125 M N 1.317 120.845 119.600 -0.120 0.000 2.235 1125 M HA 0.334 4.813 4.480 -0.003 0.000 0.351 1125 M C 0.876 177.312 176.300 0.227 0.000 1.178 1125 M CA -0.192 55.033 55.300 -0.124 0.000 1.143 1125 M CB 1.030 33.232 32.600 -0.663 0.000 1.530 1125 M HN 0.255 nan 8.290 nan 0.000 0.461 1126 R N 1.471 122.073 120.500 0.171 0.000 2.774 1126 R HA 0.404 4.742 4.340 -0.003 0.000 0.269 1126 R C -0.352 176.000 176.300 0.088 0.000 1.068 1126 R CA -0.210 55.980 56.100 0.149 0.000 1.180 1126 R CB 0.617 30.955 30.300 0.063 0.000 1.077 1126 R HN 0.835 nan 8.270 nan 0.000 0.513 1127 A N 4.069 126.557 122.820 -0.553 0.000 2.483 1127 A HA 0.246 4.565 4.320 -0.003 0.000 0.238 1127 A C -2.008 175.465 177.584 -0.185 0.000 1.070 1127 A CA -1.036 50.520 52.037 -0.802 0.000 0.770 1127 A CB -0.193 18.055 19.000 -1.254 0.000 1.008 1127 A HN 0.642 nan 8.150 nan 0.000 0.497 1128 P HA 0.181 nan 4.420 nan 0.000 0.276 1128 P C -0.430 176.711 177.300 -0.265 0.000 1.252 1128 P CA -0.321 62.577 63.100 -0.336 0.000 0.802 1128 P CB 0.740 31.978 31.700 -0.769 0.000 1.035 1129 D N 0.236 120.452 120.400 -0.306 0.000 2.158 1129 D HA -0.169 4.469 4.640 -0.003 0.000 0.197 1129 D C 0.870 176.836 176.300 -0.557 0.000 0.995 1129 D CA 2.003 55.727 54.000 -0.460 0.000 0.846 1129 D CB -0.575 39.836 40.800 -0.647 0.000 0.941 1129 D HN 0.514 nan 8.370 nan 0.000 0.456 1130 Y N -0.421 119.767 120.300 -0.186 0.000 2.607 1130 Y HA 0.254 4.803 4.550 -0.003 0.000 0.266 1130 Y C 1.087 177.049 175.900 0.103 0.000 1.178 1130 Y CA -0.364 57.676 58.100 -0.100 0.000 1.226 1130 Y CB 0.071 38.331 38.460 -0.333 0.000 1.144 1130 Y HN -0.250 nan 8.280 nan 0.000 0.528 1131 T N 0.718 115.326 114.554 0.090 0.000 2.788 1131 T HA 0.396 4.744 4.350 -0.003 0.000 0.287 1131 T C 0.560 175.209 174.700 -0.086 0.000 1.007 1131 T CA -0.084 61.969 62.100 -0.079 0.000 1.005 1131 T CB 0.665 69.422 68.868 -0.184 0.000 1.012 1131 T HN 0.372 nan 8.240 nan 0.000 0.530 1132 T N 0.670 115.115 114.554 -0.182 0.000 2.940 1132 T HA 0.543 4.891 4.350 -0.003 0.000 0.288 1132 T C -2.091 172.568 174.700 -0.068 0.000 1.045 1132 T CA -1.680 60.368 62.100 -0.085 0.000 1.018 1132 T CB 1.172 69.995 68.868 -0.075 0.000 1.151 1132 T HN 0.269 nan 8.240 nan 0.000 0.529 1133 P HA -0.061 nan 4.420 nan 0.000 0.213 1133 P C 1.242 178.553 177.300 0.019 0.000 1.170 1133 P CA 1.164 64.277 63.100 0.022 0.000 0.898 1133 P CB 0.025 31.737 31.700 0.020 0.000 0.787 1134 E N -1.377 118.819 120.200 -0.007 0.000 2.085 1134 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 1134 E C 1.951 178.518 176.600 -0.056 0.000 0.994 1134 E CA 1.306 57.707 56.400 0.002 0.000 0.801 1134 E CB -0.888 28.818 29.700 0.010 0.000 0.743 1134 E HN 0.112 nan 8.360 nan 0.000 0.453 1135 M N -0.645 118.860 119.600 -0.158 0.000 2.059 1135 M HA -0.157 4.321 4.480 -0.003 0.000 0.259 1135 M C 2.002 178.185 176.300 -0.196 0.000 1.072 1135 M CA 1.523 56.649 55.300 -0.291 0.000 1.117 1135 M CB -0.667 31.542 32.600 -0.652 0.000 1.320 1135 M HN 0.234 nan 8.290 nan 0.000 0.408 1136 Y N 0.330 120.477 120.300 -0.255 0.000 2.256 1136 Y HA -0.285 4.263 4.550 -0.003 0.000 0.288 1136 Y C 2.374 178.181 175.900 -0.155 0.000 1.155 1136 Y CA 2.248 60.242 58.100 -0.177 0.000 1.203 1136 Y CB -0.733 37.672 38.460 -0.093 0.000 0.980 1136 Y HN 0.427 nan 8.280 nan 0.000 0.530 1137 Q N -0.193 119.507 119.800 -0.167 0.000 2.124 1137 Q HA -0.134 4.205 4.340 -0.003 0.000 0.202 1137 Q C 2.143 178.004 176.000 -0.233 0.000 0.977 1137 Q CA 2.535 58.206 55.803 -0.220 0.000 0.850 1137 Q CB -0.754 27.943 28.738 -0.068 0.000 0.901 1137 Q HN 0.452 nan 8.270 nan 0.000 0.429 1138 T N 0.464 114.923 114.554 -0.157 0.000 2.759 1138 T HA -0.150 4.199 4.350 -0.003 0.000 0.269 1138 T C 1.714 176.222 174.700 -0.320 0.000 1.042 1138 T CA 1.668 63.695 62.100 -0.122 0.000 1.140 1138 T CB -0.191 68.652 68.868 -0.043 0.000 0.864 1138 T HN 0.320 nan 8.240 nan 0.000 0.455 1139 M N 0.392 119.682 119.600 -0.518 0.000 2.117 1139 M HA -0.013 4.466 4.480 -0.003 0.000 0.262 1139 M C 2.197 177.717 176.300 -1.300 0.000 1.065 1139 M CA 1.577 56.249 55.300 -1.047 0.000 1.114 1139 M CB -0.638 31.354 32.600 -1.013 0.000 1.361 1139 M HN 0.195 nan 8.290 nan 0.000 0.408 1140 L N -0.097 120.653 121.223 -0.789 0.000 2.017 1140 L HA -0.248 4.090 4.340 -0.003 0.000 0.208 1140 L C 2.124 178.836 176.870 -0.264 0.000 1.073 1140 L CA 1.069 55.659 54.840 -0.417 0.000 0.745 1140 L CB -1.002 40.839 42.059 -0.363 0.000 0.894 1140 L HN 0.287 nan 8.230 nan 0.000 0.432 1141 D N -0.137 120.121 120.400 -0.236 0.000 2.116 1141 D HA -0.207 4.431 4.640 -0.003 0.000 0.193 1141 D C 2.266 178.525 176.300 -0.068 0.000 0.998 1141 D CA 1.650 55.599 54.000 -0.086 0.000 0.836 1141 D CB -0.490 40.271 40.800 -0.066 0.000 0.951 1141 D HN 0.401 nan 8.370 nan 0.000 0.449 1142 C N 0.247 119.404 119.300 -0.237 0.000 2.422 1142 C HA -0.126 4.333 4.460 -0.003 0.000 0.279 1142 C C 1.828 176.767 174.990 -0.086 0.000 1.305 1142 C CA -0.089 58.814 59.018 -0.192 0.000 1.757 1142 C CB -0.977 26.558 27.740 -0.341 0.000 1.962 1142 C HN 0.442 nan 8.230 nan 0.000 0.499 1143 W N 0.767 121.901 121.300 -0.276 0.000 3.447 1143 W HA 0.247 4.905 4.660 -0.003 0.000 0.348 1143 W C 0.990 177.519 176.519 0.017 0.000 1.220 1143 W CA -0.494 56.498 57.345 -0.588 0.000 1.809 1143 W CB -1.741 27.133 29.460 -0.976 0.000 1.040 1143 W HN 0.458 nan 8.180 nan 0.000 0.735 1144 H N 0.273 119.491 119.070 0.246 0.000 2.928 1144 H HA 0.074 4.628 4.556 -0.003 0.000 0.338 1144 H C 1.546 177.067 175.328 0.321 0.000 1.047 1144 H CA 1.413 57.595 56.048 0.222 0.000 1.435 1144 H CB 1.107 30.941 29.762 0.119 0.000 1.428 1144 H HN 0.223 nan 8.280 nan 0.000 0.590 1145 G N 4.955 113.995 108.800 0.400 0.000 2.469 1145 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.219 1145 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.219 1145 G C 0.398 175.504 174.900 0.343 0.000 1.150 1145 G CA 0.317 45.623 45.100 0.345 0.000 0.763 1145 G HN 0.565 nan 8.290 nan 0.000 0.561 1146 E N 0.761 121.247 120.200 0.476 0.000 2.152 1146 E HA 0.188 4.536 4.350 -0.003 0.000 0.285 1146 E C -1.501 175.143 176.600 0.073 0.000 1.043 1146 E CA -2.038 54.456 56.400 0.157 0.000 0.839 1146 E CB 1.648 31.365 29.700 0.028 0.000 1.069 1146 E HN 0.052 nan 8.360 nan 0.000 0.399 1147 P HA -0.210 nan 4.420 nan 0.000 0.215 1147 P C 1.393 178.691 177.300 -0.003 0.000 1.157 1147 P CA 1.670 64.806 63.100 0.061 0.000 0.874 1147 P CB 0.203 31.928 31.700 0.042 0.000 0.790 1148 S N -1.526 114.153 115.700 -0.034 0.000 2.469 1148 S HA -0.162 4.306 4.470 -0.003 0.000 0.238 1148 S C 1.673 176.198 174.600 -0.125 0.000 0.998 1148 S CA 0.919 59.083 58.200 -0.061 0.000 0.957 1148 S CB -0.905 62.267 63.200 -0.048 0.000 0.764 1148 S HN 0.126 nan 8.310 nan 0.000 0.514 1149 Q N 0.599 120.256 119.800 -0.238 0.000 2.356 1149 Q HA 0.281 4.619 4.340 -0.003 0.000 0.205 1149 Q C 0.247 176.074 176.000 -0.288 0.000 0.901 1149 Q CA 0.201 55.743 55.803 -0.435 0.000 0.938 1149 Q CB 0.135 28.149 28.738 -1.207 0.000 1.081 1149 Q HN 0.640 nan 8.270 nan 0.000 0.517 1150 R N 2.011 122.441 120.500 -0.117 0.000 2.490 1150 R HA 0.233 4.571 4.340 -0.003 0.000 0.278 1150 R C -1.991 174.274 176.300 -0.057 0.000 1.069 1150 R CA -1.407 54.684 56.100 -0.014 0.000 1.080 1150 R CB -0.053 30.284 30.300 0.062 0.000 1.030 1150 R HN 0.008 nan 8.270 nan 0.000 0.491 1151 P HA -0.023 nan 4.420 nan 0.000 0.272 1151 P C -0.483 176.739 177.300 -0.131 0.000 1.254 1151 P CA -0.218 62.841 63.100 -0.068 0.000 0.795 1151 P CB 0.511 32.190 31.700 -0.035 0.000 1.022 1152 T N -3.270 111.218 114.554 -0.109 0.000 2.943 1152 T HA 0.339 4.687 4.350 -0.003 0.000 0.284 1152 T C 1.050 175.672 174.700 -0.130 0.000 1.015 1152 T CA -0.476 61.538 62.100 -0.144 0.000 1.042 1152 T CB 0.269 69.115 68.868 -0.037 0.000 1.055 1152 T HN 0.078 nan 8.240 nan 0.000 0.500 1153 F N 1.024 120.940 119.950 -0.056 0.000 2.202 1153 F HA -0.052 4.474 4.527 -0.003 0.000 0.301 1153 F C 2.953 178.716 175.800 -0.062 0.000 1.082 1153 F CA 1.373 59.300 58.000 -0.121 0.000 1.313 1153 F CB -1.009 37.907 39.000 -0.139 0.000 1.024 1153 F HN 0.589 nan 8.300 nan 0.000 0.495 1154 S N -0.337 115.456 115.700 0.154 0.000 2.368 1154 S HA -0.195 4.274 4.470 -0.003 0.000 0.225 1154 S C 1.865 176.525 174.600 0.100 0.000 1.030 1154 S CA 1.474 59.741 58.200 0.112 0.000 0.999 1154 S CB -0.396 62.855 63.200 0.086 0.000 0.844 1154 S HN 0.490 nan 8.310 nan 0.000 0.459 1155 E N 1.031 121.274 120.200 0.071 0.000 2.107 1155 E HA -0.012 4.337 4.350 -0.003 0.000 0.191 1155 E C 2.044 178.715 176.600 0.120 0.000 0.982 1155 E CA 0.655 57.096 56.400 0.069 0.000 0.809 1155 E CB -0.289 29.426 29.700 0.025 0.000 0.756 1155 E HN 0.401 nan 8.360 nan 0.000 0.459 1156 L N 0.673 121.962 121.223 0.109 0.000 2.017 1156 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 1156 L C 2.500 179.499 176.870 0.214 0.000 1.073 1156 L CA 0.804 55.736 54.840 0.154 0.000 0.745 1156 L CB -0.437 41.647 42.059 0.043 0.000 0.894 1156 L HN 0.047 nan 8.230 nan 0.000 0.432 1157 V N -0.092 119.938 119.914 0.192 0.000 2.392 1157 V HA -0.325 3.793 4.120 -0.003 0.000 0.249 1157 V C 2.446 178.757 176.094 0.361 0.000 1.059 1157 V CA 2.092 64.558 62.300 0.277 0.000 1.051 1157 V CB -0.501 31.424 31.823 0.169 0.000 0.658 1157 V HN 0.515 nan 8.190 nan 0.000 0.455 1158 E N -0.449 119.894 120.200 0.239 0.000 2.015 1158 E HA -0.277 4.071 4.350 -0.003 0.000 0.191 1158 E C 2.344 179.064 176.600 0.200 0.000 0.991 1158 E CA 1.345 57.860 56.400 0.191 0.000 0.802 1158 E CB -0.236 29.543 29.700 0.131 0.000 0.759 1158 E HN 0.702 nan 8.360 nan 0.000 0.447 1159 H N 1.155 120.274 119.070 0.082 0.000 2.265 1159 H HA -0.178 4.377 4.556 -0.003 0.000 0.293 1159 H C 2.164 177.526 175.328 0.056 0.000 1.089 1159 H CA 2.200 58.282 56.048 0.057 0.000 1.244 1159 H CB -0.696 29.101 29.762 0.058 0.000 1.355 1159 H HN 0.185 nan 8.280 nan 0.000 0.485 1160 L N -0.609 120.662 121.223 0.079 0.000 2.042 1160 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 1160 L C 2.894 179.679 176.870 -0.142 0.000 1.076 1160 L CA 1.288 56.124 54.840 -0.007 0.000 0.749 1160 L CB -1.024 41.190 42.059 0.257 0.000 0.893 1160 L HN 0.481 nan 8.230 nan 0.000 0.432 1161 G N -0.150 108.524 108.800 -0.209 0.000 2.469 1161 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.219 1161 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.219 1161 G C 1.311 176.037 174.900 -0.291 0.000 1.150 1161 G CA 1.292 46.033 45.100 -0.598 0.000 0.763 1161 G HN 0.500 nan 8.290 nan 0.000 0.561 1162 N N 0.103 118.744 118.700 -0.097 0.000 2.080 1162 N HA -0.010 4.728 4.740 -0.003 0.000 0.189 1162 N C 2.216 177.695 175.510 -0.052 0.000 1.036 1162 N CA 0.764 53.794 53.050 -0.032 0.000 0.846 1162 N CB -0.232 38.302 38.487 0.078 0.000 1.015 1162 N HN 0.206 nan 8.380 nan 0.000 0.423 1163 L N 0.741 121.922 121.223 -0.070 0.000 2.187 1163 L HA -0.163 4.175 4.340 -0.003 0.000 0.213 1163 L C 2.286 179.107 176.870 -0.082 0.000 1.100 1163 L CA 0.555 55.344 54.840 -0.084 0.000 0.765 1163 L CB -0.290 41.668 42.059 -0.170 0.000 0.904 1163 L HN 0.276 nan 8.230 nan 0.000 0.437 1164 L N -0.247 120.896 121.223 -0.134 0.000 2.109 1164 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 1164 L C 2.281 179.078 176.870 -0.121 0.000 1.086 1164 L CA 1.525 56.278 54.840 -0.144 0.000 0.760 1164 L CB -0.519 41.377 42.059 -0.272 0.000 0.910 1164 L HN 0.213 nan 8.230 nan 0.000 0.437 1165 Q N 0.362 120.088 119.800 -0.124 0.000 2.615 1165 Q HA 0.028 4.367 4.340 -0.003 0.000 0.220 1165 Q C 0.735 176.705 176.000 -0.050 0.000 0.981 1165 Q CA 0.360 56.112 55.803 -0.085 0.000 0.939 1165 Q CB -0.339 28.356 28.738 -0.072 0.000 0.982 1165 Q HN 0.636 nan 8.270 nan 0.000 0.550 1166 A N 0.000 122.794 122.820 -0.043 0.000 2.254 1166 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 1166 A CA 0.000 52.023 52.037 -0.022 0.000 0.836 1166 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 1166 A HN 0.000 nan 8.150 nan 0.000 0.486