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 2af5_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGE MKVLVSKEKN KDGKYDLIAT VDKLELKGTS DKNNGSGVLE DATA SEQUENCE GVKADKSKVK LTISDDLGQT TLEVFKEDGK TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTEE KFNEKGELSE KKITRADKSS TEEKFNEKGE DATA SEQUENCE VSEKIITRAD GTRLEYTGIK SDGSGKAKEV LKGYVLEGTL TAEKTTLVVK DATA SEQUENCE EGTVTLSKNI SKSGEVSVEL NDTDSSAATK KTAAWNSGTS TLTITVNSKK DATA SEQUENCE TKDLVFTKEN TITVQQYDSN GTKLEGSAVE ITKLDEIKNA LK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.528 175.510 0.030 0.000 1.280 28 N CA 0.000 53.067 53.050 0.028 0.000 0.885 28 N CB 0.000 38.500 38.487 0.021 0.000 1.341 29 S N -0.538 115.175 115.700 0.021 0.000 2.766 29 S HA 0.828 5.287 4.470 -0.018 0.000 0.307 29 S C -1.013 173.592 174.600 0.008 0.000 1.121 29 S CA -0.640 57.570 58.200 0.016 0.000 0.980 29 S CB 2.139 65.346 63.200 0.012 0.000 1.159 29 S HN 0.419 nan 8.310 nan 0.000 0.546 30 V N 1.146 121.060 119.914 0.001 0.000 2.766 30 V HA 0.351 4.460 4.120 -0.018 0.000 0.286 30 V C -0.950 175.138 176.094 -0.010 0.000 1.237 30 V CA -0.391 61.904 62.300 -0.008 0.000 0.934 30 V CB 1.784 33.595 31.823 -0.020 0.000 1.068 30 V HN 0.862 nan 8.190 nan 0.000 0.451 31 S N 5.007 120.703 115.700 -0.007 0.000 2.481 31 S HA 0.545 5.004 4.470 -0.018 0.000 0.276 31 S C -0.300 174.294 174.600 -0.010 0.000 1.247 31 S CA -0.234 57.962 58.200 -0.006 0.000 1.053 31 S CB 0.846 64.044 63.200 -0.003 0.000 0.925 31 S HN 0.637 nan 8.310 nan 0.000 0.491 32 V N 5.882 125.789 119.914 -0.012 0.000 2.357 32 V HA 0.303 4.412 4.120 -0.018 0.000 0.284 32 V C -0.016 176.073 176.094 -0.008 0.000 1.018 32 V CA -1.079 61.212 62.300 -0.014 0.000 0.841 32 V CB 1.513 33.324 31.823 -0.021 0.000 0.991 32 V HN 0.721 nan 8.190 nan 0.000 0.437 33 D N 4.472 124.868 120.400 -0.007 0.000 2.358 33 D HA 0.633 5.262 4.640 -0.018 0.000 0.244 33 D C -0.242 176.056 176.300 -0.004 0.000 1.163 33 D CA 0.024 54.021 54.000 -0.004 0.000 0.945 33 D CB 1.775 42.573 40.800 -0.003 0.000 1.152 33 D HN 0.278 nan 8.370 nan 0.000 0.451 34 L N 0.259 121.481 121.223 -0.001 0.000 2.465 34 L HA 0.313 4.642 4.340 -0.018 0.000 0.257 34 L C -2.575 174.296 176.870 0.001 0.000 0.988 34 L CA -2.110 52.730 54.840 -0.000 0.000 0.827 34 L CB 2.556 44.616 42.059 0.002 0.000 1.397 34 L HN 0.055 nan 8.230 nan 0.000 0.410 35 P HA 0.157 nan 4.420 nan 0.000 0.265 35 P C 0.625 177.928 177.300 0.004 0.000 1.193 35 P CA 0.681 63.783 63.100 0.003 0.000 0.765 35 P CB 0.645 32.347 31.700 0.004 0.000 0.823 36 G N 1.899 110.701 108.800 0.004 0.000 2.179 36 G HA2 -0.250 3.699 3.960 -0.018 0.000 0.220 36 G HA3 -0.250 3.699 3.960 -0.018 0.000 0.220 36 G C 0.294 175.196 174.900 0.004 0.000 0.990 36 G CA 0.153 45.255 45.100 0.004 0.000 0.646 36 G HN 0.639 nan 8.290 nan 0.000 0.517 37 E N -1.153 119.049 120.200 0.003 0.000 2.553 37 E HA -0.180 4.159 4.350 -0.018 0.000 0.264 37 E C 0.430 177.032 176.600 0.003 0.000 1.068 37 E CA 1.050 57.451 56.400 0.002 0.000 0.774 37 E CB -1.157 28.544 29.700 0.002 0.000 1.349 37 E HN 0.729 nan 8.360 nan 0.000 0.404 38 M N 0.795 120.397 119.600 0.003 0.000 2.644 38 M HA 0.422 4.892 4.480 -0.018 0.000 0.316 38 M C -0.174 176.128 176.300 0.003 0.000 1.200 38 M CA -0.552 54.751 55.300 0.004 0.000 0.944 38 M CB 1.844 34.448 32.600 0.006 0.000 1.691 38 M HN 0.097 nan 8.290 nan 0.000 0.471 39 K N 0.551 120.953 120.400 0.004 0.000 2.318 39 K HA 0.803 5.112 4.320 -0.018 0.000 0.249 39 K C -1.752 174.850 176.600 0.004 0.000 0.942 39 K CA -0.884 55.404 56.287 0.002 0.000 0.808 39 K CB 2.498 34.999 32.500 0.002 0.000 1.189 39 K HN 0.534 nan 8.250 nan 0.000 0.428 40 V N 3.950 123.865 119.914 0.002 0.000 2.823 40 V HA 0.513 4.622 4.120 -0.018 0.000 0.312 40 V C -1.293 174.802 176.094 0.002 0.000 1.072 40 V CA -1.078 61.224 62.300 0.004 0.000 0.937 40 V CB 1.750 33.575 31.823 0.004 0.000 1.013 40 V HN 0.783 nan 8.190 nan 0.000 0.430 41 L N 5.590 126.817 121.223 0.006 0.000 2.331 41 L HA 0.782 5.111 4.340 -0.018 0.000 0.275 41 L C -0.933 175.943 176.870 0.010 0.000 1.022 41 L CA -0.848 53.996 54.840 0.007 0.000 0.812 41 L CB 1.926 43.992 42.059 0.011 0.000 1.257 41 L HN 0.433 nan 8.230 nan 0.000 0.435 42 V N -0.402 119.516 119.914 0.006 0.000 2.789 42 V HA 0.354 4.463 4.120 -0.018 0.000 0.311 42 V C -0.044 176.075 176.094 0.042 0.000 1.073 42 V CA -0.966 61.343 62.300 0.014 0.000 0.921 42 V CB 1.903 33.700 31.823 -0.043 0.000 1.009 42 V HN 0.875 nan 8.190 nan 0.000 0.426 43 S N 2.313 118.075 115.700 0.104 0.000 2.537 43 S HA 0.167 4.626 4.470 -0.018 0.000 0.286 43 S C 0.776 175.478 174.600 0.171 0.000 1.299 43 S CA -0.443 57.840 58.200 0.139 0.000 1.067 43 S CB 0.506 63.810 63.200 0.173 0.000 0.864 43 S HN 0.760 nan 8.310 nan 0.000 0.494 44 K N 1.289 121.757 120.400 0.113 0.000 2.057 44 K HA -0.044 4.265 4.320 -0.018 0.000 0.207 44 K C 0.435 177.165 176.600 0.216 0.000 1.049 44 K CA 1.072 57.422 56.287 0.105 0.000 0.931 44 K CB 0.004 32.541 32.500 0.062 0.000 0.714 44 K HN 0.670 nan 8.250 nan 0.000 0.440 45 E N 1.257 121.575 120.200 0.197 0.000 2.212 45 E HA 0.201 4.540 4.350 -0.018 0.000 0.270 45 E C -0.731 175.884 176.600 0.024 0.000 0.956 45 E CA -0.530 55.963 56.400 0.155 0.000 0.825 45 E CB 1.475 31.209 29.700 0.057 0.000 1.167 45 E HN 0.008 nan 8.360 nan 0.000 0.400 46 K N 1.552 121.790 120.400 -0.270 0.000 2.440 46 K HA -0.025 4.284 4.320 -0.018 0.000 0.270 46 K C 0.634 177.098 176.600 -0.226 0.000 0.980 46 K CA -0.019 55.936 56.287 -0.552 0.000 0.953 46 K CB 0.164 32.356 32.500 -0.513 0.000 0.925 46 K HN 0.495 nan 8.250 nan 0.000 0.497 47 N N 0.996 119.595 118.700 -0.168 0.000 2.366 47 N HA 0.028 4.757 4.740 -0.018 0.000 0.277 47 N C 0.095 175.558 175.510 -0.078 0.000 1.275 47 N CA -0.240 52.760 53.050 -0.084 0.000 0.964 47 N CB 0.324 38.781 38.487 -0.050 0.000 1.167 47 N HN 0.229 nan 8.380 nan 0.000 0.568 48 K N -1.153 119.217 120.400 -0.050 0.000 2.442 48 K HA 0.028 4.337 4.320 -0.018 0.000 0.198 48 K C -0.253 176.320 176.600 -0.044 0.000 1.042 48 K CA 0.867 57.129 56.287 -0.043 0.000 0.958 48 K CB -0.065 32.418 32.500 -0.028 0.000 0.766 48 K HN 0.496 nan 8.250 nan 0.000 0.474 49 D N -0.812 119.559 120.400 -0.048 0.000 2.427 49 D HA 0.159 4.788 4.640 -0.018 0.000 0.224 49 D C 0.935 177.198 176.300 -0.061 0.000 1.157 49 D CA 0.518 54.491 54.000 -0.044 0.000 0.828 49 D CB 0.756 41.537 40.800 -0.032 0.000 0.974 49 D HN 0.274 nan 8.370 nan 0.000 0.498 50 G N 1.241 109.988 108.800 -0.090 0.000 2.320 50 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.242 50 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.242 50 G C 0.613 175.400 174.900 -0.189 0.000 1.033 50 G CA 0.088 45.116 45.100 -0.119 0.000 0.620 50 G HN 0.337 nan 8.290 nan 0.000 0.517 51 K N -0.330 119.979 120.400 -0.151 0.000 2.098 51 K HA 0.575 4.884 4.320 -0.018 0.000 0.244 51 K C -0.544 175.918 176.600 -0.230 0.000 1.014 51 K CA -0.657 55.544 56.287 -0.143 0.000 0.917 51 K CB 0.751 33.234 32.500 -0.028 0.000 1.072 51 K HN 0.182 nan 8.250 nan 0.000 0.477 52 Y N 0.735 121.037 120.300 0.003 0.000 2.308 52 Y HA 0.080 4.620 4.550 -0.018 0.000 0.329 52 Y C 0.378 176.280 175.900 0.004 0.000 1.111 52 Y CA -0.360 57.742 58.100 0.003 0.000 1.179 52 Y CB 0.892 39.354 38.460 0.004 0.000 1.201 52 Y HN 0.381 nan 8.280 nan 0.000 0.483 53 D N 3.827 124.310 120.400 0.138 0.000 2.255 53 D HA 0.418 5.047 4.640 -0.018 0.000 0.249 53 D C -1.008 175.346 176.300 0.090 0.000 1.078 53 D CA -0.150 53.902 54.000 0.087 0.000 0.896 53 D CB 1.571 42.403 40.800 0.053 0.000 1.194 53 D HN 0.295 nan 8.370 nan 0.000 0.429 54 L N 1.534 122.795 121.223 0.063 0.000 2.408 54 L HA 0.555 4.884 4.340 -0.018 0.000 0.268 54 L C -0.574 176.316 176.870 0.033 0.000 0.986 54 L CA -0.850 54.017 54.840 0.045 0.000 0.820 54 L CB 1.722 43.803 42.059 0.037 0.000 1.303 54 L HN 0.117 nan 8.230 nan 0.000 0.411 55 I N 1.493 122.079 120.570 0.027 0.000 2.689 55 I HA 0.936 5.095 4.170 -0.018 0.000 0.299 55 I C -0.134 175.994 176.117 0.018 0.000 1.059 55 I CA -0.725 60.588 61.300 0.022 0.000 1.055 55 I CB 1.801 39.813 38.000 0.021 0.000 1.243 55 I HN 0.886 nan 8.210 nan 0.000 0.425 56 A N 3.254 126.085 122.820 0.018 0.000 2.606 56 A HA 0.831 5.140 4.320 -0.018 0.000 0.293 56 A C -0.874 176.720 177.584 0.015 0.000 1.082 56 A CA -0.464 51.582 52.037 0.015 0.000 0.685 56 A CB 1.827 20.836 19.000 0.015 0.000 1.284 56 A HN 0.592 nan 8.150 nan 0.000 0.408 57 T N 0.811 115.373 114.554 0.013 0.000 2.829 57 T HA 0.650 4.989 4.350 -0.018 0.000 0.280 57 T C -1.055 173.652 174.700 0.012 0.000 0.999 57 T CA -0.296 61.812 62.100 0.013 0.000 0.983 57 T CB 1.287 70.162 68.868 0.011 0.000 0.968 57 T HN 0.924 nan 8.240 nan 0.000 0.446 58 V N 3.027 122.948 119.914 0.013 0.000 2.612 58 V HA 0.346 4.455 4.120 -0.018 0.000 0.301 58 V C -0.696 175.405 176.094 0.011 0.000 1.059 58 V CA -1.134 61.173 62.300 0.011 0.000 0.886 58 V CB 1.789 33.620 31.823 0.013 0.000 1.007 58 V HN 1.031 nan 8.190 nan 0.000 0.426 59 D N 4.689 125.094 120.400 0.009 0.000 2.812 59 D HA -0.177 4.452 4.640 -0.018 0.000 0.237 59 D C 0.980 177.285 176.300 0.010 0.000 1.162 59 D CA 1.105 55.110 54.000 0.008 0.000 0.740 59 D CB -0.369 40.436 40.800 0.008 0.000 1.000 59 D HN 0.985 nan 8.370 nan 0.000 0.416 60 K N -2.887 117.518 120.400 0.009 0.000 3.445 60 K HA -0.272 4.037 4.320 -0.018 0.000 0.316 60 K C 0.424 177.031 176.600 0.011 0.000 1.278 60 K CA 0.945 57.238 56.287 0.009 0.000 0.976 60 K CB -0.906 31.599 32.500 0.009 0.000 1.238 60 K HN 0.380 nan 8.250 nan 0.000 0.430 61 L N 1.465 122.696 121.223 0.013 0.000 2.329 61 L HA 0.313 4.642 4.340 -0.018 0.000 0.279 61 L C -0.179 176.701 176.870 0.017 0.000 1.014 61 L CA -0.259 54.590 54.840 0.016 0.000 0.814 61 L CB 1.643 43.713 42.059 0.019 0.000 1.257 61 L HN 0.111 nan 8.230 nan 0.000 0.424 62 E N 4.667 124.877 120.200 0.017 0.000 2.200 62 E HA 0.457 4.796 4.350 -0.018 0.000 0.283 62 E C -1.491 175.121 176.600 0.020 0.000 1.015 62 E CA -0.493 55.917 56.400 0.017 0.000 0.819 62 E CB 0.796 30.505 29.700 0.015 0.000 1.081 62 E HN 0.635 nan 8.360 nan 0.000 0.397 63 L N 4.311 125.547 121.223 0.022 0.000 2.325 63 L HA 0.552 4.881 4.340 -0.018 0.000 0.278 63 L C -0.094 176.790 176.870 0.024 0.000 1.023 63 L CA -0.857 53.998 54.840 0.025 0.000 0.811 63 L CB 1.552 43.628 42.059 0.029 0.000 1.249 63 L HN 0.418 nan 8.230 nan 0.000 0.431 64 K N 1.399 121.813 120.400 0.025 0.000 2.422 64 K HA 0.820 5.129 4.320 -0.018 0.000 0.251 64 K C -0.494 176.122 176.600 0.026 0.000 0.933 64 K CA -0.699 55.602 56.287 0.024 0.000 0.798 64 K CB 2.786 35.298 32.500 0.021 0.000 1.238 64 K HN 0.810 nan 8.250 nan 0.000 0.428 65 G N 0.164 108.981 108.800 0.029 0.000 2.663 65 G HA2 0.596 4.545 3.960 -0.018 0.000 0.299 65 G HA3 0.596 4.545 3.960 -0.018 0.000 0.299 65 G C -1.287 173.635 174.900 0.036 0.000 1.372 65 G CA -0.525 44.593 45.100 0.030 0.000 0.781 65 G HN 0.515 nan 8.290 nan 0.000 0.491 66 T N -2.714 111.863 114.554 0.038 0.000 2.903 66 T HA 0.767 5.106 4.350 -0.018 0.000 0.299 66 T C -0.848 173.888 174.700 0.061 0.000 1.093 66 T CA -0.588 61.543 62.100 0.052 0.000 1.002 66 T CB 1.900 70.789 68.868 0.035 0.000 1.127 66 T HN 1.397 nan 8.240 nan 0.000 0.488 67 S N 0.816 116.573 115.700 0.095 0.000 2.575 67 S HA 0.367 4.826 4.470 -0.018 0.000 0.278 67 S C 0.886 175.573 174.600 0.144 0.000 1.139 67 S CA -0.307 57.952 58.200 0.097 0.000 0.954 67 S CB 1.266 64.516 63.200 0.082 0.000 1.054 67 S HN 0.915 nan 8.310 nan 0.000 0.483 68 D N 3.601 124.061 120.400 0.101 0.000 2.242 68 D HA -0.224 4.405 4.640 -0.018 0.000 0.190 68 D C 0.081 176.491 176.300 0.183 0.000 1.012 68 D CA 1.690 55.757 54.000 0.112 0.000 0.875 68 D CB -0.374 40.465 40.800 0.065 0.000 0.922 68 D HN 0.499 nan 8.370 nan 0.000 0.448 69 K N 1.076 121.550 120.400 0.124 0.000 2.144 69 K HA 0.154 4.463 4.320 -0.018 0.000 0.270 69 K C 0.826 177.381 176.600 -0.076 0.000 1.005 69 K CA -0.382 55.935 56.287 0.051 0.000 0.932 69 K CB 0.887 33.392 32.500 0.008 0.000 1.021 69 K HN 0.161 nan 8.250 nan 0.000 0.462 70 N N 0.923 119.463 118.700 -0.266 0.000 2.336 70 N HA -0.118 4.611 4.740 -0.018 0.000 0.189 70 N C 0.536 175.828 175.510 -0.362 0.000 1.113 70 N CA 0.255 52.898 53.050 -0.678 0.000 0.858 70 N CB -0.158 37.870 38.487 -0.765 0.000 0.970 70 N HN 0.522 nan 8.380 nan 0.000 0.471 71 N N -0.033 118.555 118.700 -0.187 0.000 2.412 71 N HA 0.122 4.851 4.740 -0.018 0.000 0.184 71 N C 1.092 176.550 175.510 -0.087 0.000 1.101 71 N CA 0.797 53.777 53.050 -0.117 0.000 0.881 71 N CB -0.213 38.231 38.487 -0.071 0.000 0.969 71 N HN 0.306 nan 8.380 nan 0.000 0.459 72 G N -0.387 108.363 108.800 -0.084 0.000 2.168 72 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.197 72 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.197 72 G C 0.017 174.903 174.900 -0.022 0.000 0.997 72 G CA 0.203 45.275 45.100 -0.046 0.000 0.658 72 G HN 0.789 nan 8.290 nan 0.000 0.513 73 S N -0.260 115.428 115.700 -0.020 0.000 2.645 73 S HA 0.928 5.387 4.470 -0.018 0.000 0.266 73 S C 0.800 175.406 174.600 0.009 0.000 1.258 73 S CA 0.737 58.935 58.200 -0.003 0.000 0.990 73 S CB 2.298 65.496 63.200 -0.003 0.000 0.967 73 S HN 2.391 nan 8.310 nan 0.000 0.556 74 G N -0.969 107.841 108.800 0.017 0.000 2.316 74 G HA2 0.290 4.239 3.960 -0.018 0.000 0.349 74 G HA3 0.290 4.239 3.960 -0.018 0.000 0.349 74 G C -0.711 174.205 174.900 0.027 0.000 1.274 74 G CA -0.356 44.759 45.100 0.025 0.000 1.018 74 G HN 2.111 nan 8.290 nan 0.000 0.486 75 V N -1.776 118.156 119.914 0.030 0.000 2.555 75 V HA 0.932 5.041 4.120 -0.018 0.000 0.302 75 V C -0.294 175.821 176.094 0.034 0.000 1.038 75 V CA -1.012 61.308 62.300 0.034 0.000 0.887 75 V CB 1.305 33.149 31.823 0.035 0.000 0.991 75 V HN 1.003 nan 8.190 nan 0.000 0.434 76 L N 4.249 125.495 121.223 0.037 0.000 2.342 76 L HA 0.746 5.075 4.340 -0.018 0.000 0.271 76 L C 0.117 177.013 176.870 0.043 0.000 1.008 76 L CA -0.154 54.708 54.840 0.036 0.000 0.818 76 L CB 2.043 44.121 42.059 0.032 0.000 1.296 76 L HN 0.824 nan 8.230 nan 0.000 0.427 77 E N 0.360 120.583 120.200 0.039 0.000 2.392 77 E HA 0.865 5.204 4.350 -0.018 0.000 0.269 77 E C -0.799 175.824 176.600 0.039 0.000 0.924 77 E CA -1.094 55.333 56.400 0.045 0.000 0.784 77 E CB 2.743 32.464 29.700 0.035 0.000 1.292 77 E HN 0.703 nan 8.360 nan 0.000 0.447 78 G N -0.290 108.537 108.800 0.044 0.000 2.523 78 G HA2 0.487 4.436 3.960 -0.018 0.000 0.291 78 G HA3 0.487 4.436 3.960 -0.018 0.000 0.291 78 G C -1.690 173.235 174.900 0.042 0.000 1.450 78 G CA -0.492 44.630 45.100 0.037 0.000 0.790 78 G HN 0.273 nan 8.290 nan 0.000 0.496 79 V N 0.512 120.446 119.914 0.034 0.000 2.709 79 V HA 0.508 4.617 4.120 -0.018 0.000 0.308 79 V C -0.001 176.111 176.094 0.031 0.000 1.062 79 V CA -1.015 61.307 62.300 0.035 0.000 0.901 79 V CB 1.868 33.707 31.823 0.027 0.000 1.003 79 V HN 0.772 nan 8.190 nan 0.000 0.425 80 K N 1.763 122.183 120.400 0.033 0.000 2.098 80 K HA 0.616 4.925 4.320 -0.018 0.000 0.244 80 K C 1.250 177.864 176.600 0.023 0.000 1.014 80 K CA 0.055 56.358 56.287 0.027 0.000 0.917 80 K CB 1.114 33.632 32.500 0.029 0.000 1.072 80 K HN 0.765 nan 8.250 nan 0.000 0.477 81 A N 1.228 124.059 122.820 0.019 0.000 2.014 81 A HA -0.140 4.169 4.320 -0.018 0.000 0.218 81 A C 1.199 178.793 177.584 0.017 0.000 1.163 81 A CA 1.812 53.859 52.037 0.016 0.000 0.652 81 A CB -0.582 18.426 19.000 0.014 0.000 0.808 81 A HN 0.851 nan 8.150 nan 0.000 0.449 82 D N -1.360 119.052 120.400 0.020 0.000 2.371 82 D HA -0.018 4.611 4.640 -0.018 0.000 0.234 82 D C 0.586 176.901 176.300 0.024 0.000 1.049 82 D CA 0.562 54.575 54.000 0.021 0.000 0.907 82 D CB -0.412 40.401 40.800 0.022 0.000 0.891 82 D HN 0.506 nan 8.370 nan 0.000 0.531 83 K N -1.869 118.546 120.400 0.025 0.000 3.509 83 K HA -0.133 4.176 4.320 -0.018 0.000 0.302 83 K C -0.324 176.299 176.600 0.038 0.000 1.355 83 K CA 0.591 56.894 56.287 0.027 0.000 0.953 83 K CB -2.103 30.410 32.500 0.022 0.000 1.321 83 K HN 0.147 nan 8.250 nan 0.000 0.461 84 S N 1.068 116.795 115.700 0.045 0.000 2.592 84 S HA 0.261 4.720 4.470 -0.018 0.000 0.271 84 S C 0.037 174.685 174.600 0.081 0.000 1.326 84 S CA -0.368 57.871 58.200 0.066 0.000 1.024 84 S CB 0.898 64.132 63.200 0.058 0.000 0.921 84 S HN 0.079 nan 8.310 nan 0.000 0.527 85 K N 1.773 122.252 120.400 0.130 0.000 2.244 85 K HA 0.575 4.884 4.320 -0.018 0.000 0.260 85 K C -1.352 175.382 176.600 0.223 0.000 0.951 85 K CA -0.636 55.741 56.287 0.150 0.000 0.826 85 K CB 1.860 34.438 32.500 0.129 0.000 1.108 85 K HN 0.267 nan 8.250 nan 0.000 0.433 86 V N 2.832 122.841 119.914 0.158 0.000 2.604 86 V HA 0.400 4.509 4.120 -0.018 0.000 0.305 86 V C -0.559 175.622 176.094 0.146 0.000 1.043 86 V CA -0.803 61.574 62.300 0.128 0.000 0.888 86 V CB 1.886 33.749 31.823 0.067 0.000 0.995 86 V HN 0.689 nan 8.190 nan 0.000 0.429 87 K N 4.055 124.548 120.400 0.155 0.000 2.541 87 K HA 0.630 4.939 4.320 -0.018 0.000 0.250 87 K C -1.889 174.768 176.600 0.094 0.000 0.950 87 K CA -0.715 55.663 56.287 0.152 0.000 0.805 87 K CB 1.844 34.509 32.500 0.274 0.000 1.166 87 K HN 0.520 nan 8.250 nan 0.000 0.430 88 L N 3.607 124.869 121.223 0.066 0.000 2.280 88 L HA 0.499 4.828 4.340 -0.018 0.000 0.287 88 L C -1.248 175.649 176.870 0.045 0.000 1.023 88 L CA 0.357 55.224 54.840 0.045 0.000 0.819 88 L CB 1.634 43.714 42.059 0.034 0.000 1.212 88 L HN 0.580 nan 8.230 nan 0.000 0.420 89 T N 6.830 121.409 114.554 0.042 0.000 2.770 89 T HA 0.591 4.930 4.350 -0.018 0.000 0.283 89 T C -0.072 174.645 174.700 0.028 0.000 0.988 89 T CA -0.032 62.091 62.100 0.038 0.000 0.957 89 T CB 0.620 69.515 68.868 0.045 0.000 0.930 89 T HN 0.457 nan 8.240 nan 0.000 0.443 90 I N 3.295 123.878 120.570 0.022 0.000 2.339 90 I HA 0.291 4.450 4.170 -0.018 0.000 0.290 90 I C 0.957 177.082 176.117 0.014 0.000 0.994 90 I CA -0.723 60.587 61.300 0.016 0.000 1.191 90 I CB 1.540 39.547 38.000 0.012 0.000 1.343 90 I HN 0.650 nan 8.210 nan 0.000 0.458 91 S N 2.911 118.618 115.700 0.012 0.000 2.576 91 S HA 0.054 4.513 4.470 -0.018 0.000 0.272 91 S C 0.657 175.261 174.600 0.007 0.000 1.352 91 S CA -0.414 57.792 58.200 0.011 0.000 1.021 91 S CB 0.917 64.123 63.200 0.010 0.000 0.887 91 S HN 0.587 nan 8.310 nan 0.000 0.542 92 D N 1.026 121.430 120.400 0.007 0.000 2.182 92 D HA -0.081 4.548 4.640 -0.018 0.000 0.201 92 D C 1.169 177.468 176.300 -0.001 0.000 0.986 92 D CA 1.668 55.670 54.000 0.003 0.000 0.847 92 D CB -0.303 40.500 40.800 0.006 0.000 0.942 92 D HN 0.870 nan 8.370 nan 0.000 0.467 93 D N -0.081 120.319 120.400 0.000 0.000 2.325 93 D HA -0.022 4.607 4.640 -0.018 0.000 0.225 93 D C 0.755 177.053 176.300 -0.003 0.000 1.096 93 D CA -0.238 53.761 54.000 -0.002 0.000 0.844 93 D CB -0.037 40.763 40.800 -0.000 0.000 0.925 93 D HN -0.062 nan 8.370 nan 0.000 0.513 94 L N -0.320 120.901 121.223 -0.003 0.000 4.367 94 L HA -0.169 4.160 4.340 -0.018 0.000 0.424 94 L C 1.713 178.583 176.870 -0.000 0.000 1.152 94 L CA 0.921 55.759 54.840 -0.003 0.000 0.974 94 L CB -2.059 39.995 42.059 -0.008 0.000 2.012 94 L HN 0.392 nan 8.230 nan 0.000 0.922 95 G N -1.578 107.223 108.800 0.002 0.000 2.985 95 G HA2 0.180 4.129 3.960 -0.018 0.000 0.209 95 G HA3 0.180 4.129 3.960 -0.018 0.000 0.209 95 G C 0.552 175.455 174.900 0.005 0.000 1.165 95 G CA 0.576 45.677 45.100 0.003 0.000 0.776 95 G HN 0.398 nan 8.290 nan 0.000 0.541 96 Q N -0.327 119.477 119.800 0.006 0.000 2.386 96 Q HA 0.426 4.755 4.340 -0.018 0.000 0.274 96 Q C -1.401 174.606 176.000 0.010 0.000 1.011 96 Q CA -0.563 55.246 55.803 0.009 0.000 0.867 96 Q CB 2.234 30.979 28.738 0.011 0.000 1.409 96 Q HN 0.210 nan 8.270 nan 0.000 0.395 97 T N -1.161 113.400 114.554 0.011 0.000 2.887 97 T HA 0.744 5.083 4.350 -0.018 0.000 0.288 97 T C -0.563 174.147 174.700 0.016 0.000 1.021 97 T CA -0.598 61.510 62.100 0.014 0.000 1.000 97 T CB 1.941 70.816 68.868 0.011 0.000 1.034 97 T HN 0.358 nan 8.240 nan 0.000 0.467 98 T N 2.701 117.267 114.554 0.020 0.000 2.840 98 T HA 0.535 4.875 4.350 -0.018 0.000 0.287 98 T C -1.201 173.510 174.700 0.018 0.000 0.991 98 T CA -0.550 61.562 62.100 0.020 0.000 0.964 98 T CB 1.074 69.959 68.868 0.028 0.000 0.954 98 T HN 0.625 nan 8.240 nan 0.000 0.438 99 L N 4.015 125.241 121.223 0.005 0.000 2.294 99 L HA 0.533 4.862 4.340 -0.018 0.000 0.283 99 L C -0.443 176.401 176.870 -0.044 0.000 1.015 99 L CA -0.239 54.599 54.840 -0.004 0.000 0.831 99 L CB 0.841 42.899 42.059 -0.001 0.000 1.217 99 L HN 0.565 nan 8.230 nan 0.000 0.420 100 E N 3.237 123.389 120.200 -0.080 0.000 2.179 100 E HA 0.571 4.910 4.350 -0.018 0.000 0.275 100 E C -1.181 175.230 176.600 -0.314 0.000 0.945 100 E CA -0.702 55.528 56.400 -0.283 0.000 0.792 100 E CB 2.399 31.856 29.700 -0.404 0.000 1.125 100 E HN 0.301 nan 8.360 nan 0.000 0.397 101 V N 4.138 123.827 119.914 -0.375 0.000 2.417 101 V HA 0.428 4.537 4.120 -0.018 0.000 0.291 101 V C -0.870 174.996 176.094 -0.379 0.000 1.024 101 V CA -0.612 61.554 62.300 -0.224 0.000 0.861 101 V CB 0.359 32.132 31.823 -0.083 0.000 0.985 101 V HN 0.533 nan 8.190 nan 0.000 0.436 102 F N 2.307 122.259 119.950 0.002 0.000 2.556 102 F HA 0.575 5.092 4.527 -0.018 0.000 0.327 102 F C 0.788 176.586 175.800 -0.004 0.000 1.059 102 F CA -0.967 57.026 58.000 -0.012 0.000 0.953 102 F CB 1.345 40.331 39.000 -0.022 0.000 1.227 102 F HN 0.298 nan 8.300 nan 0.000 0.478 103 K N 0.376 120.893 120.400 0.196 0.000 2.244 103 K HA -0.051 4.258 4.320 -0.018 0.000 0.242 103 K C 1.387 178.048 176.600 0.101 0.000 1.082 103 K CA 0.034 56.389 56.287 0.113 0.000 0.841 103 K CB 0.192 32.740 32.500 0.079 0.000 1.129 103 K HN 0.788 nan 8.250 nan 0.000 0.516 104 E N 1.104 121.338 120.200 0.058 0.000 2.110 104 E HA -0.234 4.105 4.350 -0.018 0.000 0.193 104 E C 1.247 177.856 176.600 0.015 0.000 0.988 104 E CA 1.848 58.269 56.400 0.035 0.000 0.804 104 E CB -0.060 29.655 29.700 0.024 0.000 0.745 104 E HN 0.599 nan 8.360 nan 0.000 0.458 105 D N -0.509 119.897 120.400 0.010 0.000 2.265 105 D HA -0.119 4.510 4.640 -0.018 0.000 0.208 105 D C 1.464 177.725 176.300 -0.064 0.000 0.977 105 D CA 1.328 55.316 54.000 -0.020 0.000 0.871 105 D CB -0.700 40.091 40.800 -0.014 0.000 0.925 105 D HN 0.394 nan 8.370 nan 0.000 0.485 106 G N -0.079 108.683 108.800 -0.064 0.000 2.162 106 G HA2 -0.382 3.567 3.960 -0.018 0.000 0.260 106 G HA3 -0.382 3.567 3.960 -0.018 0.000 0.260 106 G C 0.992 175.569 174.900 -0.539 0.000 0.976 106 G CA 0.773 45.720 45.100 -0.256 0.000 0.655 106 G HN 0.533 nan 8.290 nan 0.000 0.533 107 K N -0.973 119.303 120.400 -0.206 0.000 2.418 107 K HA 0.143 4.452 4.320 -0.018 0.000 0.208 107 K C 0.904 177.592 176.600 0.148 0.000 1.261 107 K CA 0.645 56.850 56.287 -0.137 0.000 0.874 107 K CB 0.221 32.669 32.500 -0.086 0.000 1.451 107 K HN 0.235 nan 8.250 nan 0.000 0.466 108 T N 3.268 117.894 114.554 0.120 0.000 2.871 108 T HA 0.073 4.412 4.350 -0.018 0.000 0.296 108 T C 0.201 174.987 174.700 0.143 0.000 0.998 108 T CA 0.200 62.356 62.100 0.093 0.000 1.162 108 T CB 0.353 69.251 68.868 0.050 0.000 0.947 108 T HN 0.055 nan 8.240 nan 0.000 0.536 109 L N 3.797 124.972 121.223 -0.080 0.000 2.349 109 L HA 0.183 4.512 4.340 -0.018 0.000 0.275 109 L C 1.255 178.037 176.870 -0.147 0.000 1.115 109 L CA -0.338 54.329 54.840 -0.289 0.000 0.820 109 L CB 1.031 42.692 42.059 -0.663 0.000 1.135 109 L HN 0.541 nan 8.230 nan 0.000 0.445 110 V N 1.076 120.940 119.914 -0.084 0.000 2.788 110 V HA 0.087 4.196 4.120 -0.018 0.000 0.241 110 V C 0.590 176.773 176.094 0.149 0.000 1.083 110 V CA 1.020 63.351 62.300 0.052 0.000 1.103 110 V CB 0.860 32.696 31.823 0.021 0.000 0.800 110 V HN 0.901 nan 8.190 nan 0.000 0.476 111 S N -0.584 115.156 115.700 0.067 0.000 2.615 111 S HA 0.667 5.126 4.470 -0.018 0.000 0.269 111 S C -1.120 173.507 174.600 0.046 0.000 1.161 111 S CA -0.772 57.507 58.200 0.131 0.000 0.817 111 S CB 2.820 66.048 63.200 0.046 0.000 1.131 111 S HN 0.235 nan 8.310 nan 0.000 0.467 112 K N 0.424 120.874 120.400 0.084 0.000 2.575 112 K HA 0.414 4.723 4.320 -0.018 0.000 0.255 112 K C -2.175 174.446 176.600 0.034 0.000 0.953 112 K CA -0.375 55.934 56.287 0.036 0.000 0.840 112 K CB 1.696 34.249 32.500 0.089 0.000 1.303 112 K HN 0.793 nan 8.250 nan 0.000 0.438 113 K N 4.189 124.595 120.400 0.011 0.000 2.535 113 K HA 0.322 4.631 4.320 -0.018 0.000 0.253 113 K C -1.333 175.275 176.600 0.013 0.000 0.953 113 K CA -0.677 55.617 56.287 0.012 0.000 0.863 113 K CB 1.627 34.130 32.500 0.005 0.000 1.111 113 K HN 0.294 nan 8.250 nan 0.000 0.431 114 V N 3.261 123.186 119.914 0.018 0.000 2.509 114 V HA 0.450 4.559 4.120 -0.018 0.000 0.284 114 V C -0.286 175.816 176.094 0.013 0.000 1.047 114 V CA -0.355 61.955 62.300 0.017 0.000 0.952 114 V CB 1.613 33.449 31.823 0.021 0.000 0.988 114 V HN 0.842 nan 8.190 nan 0.000 0.469 115 T N 3.018 117.579 114.554 0.011 0.000 2.971 115 T HA 0.372 4.711 4.350 -0.018 0.000 0.304 115 T C -0.450 174.255 174.700 0.008 0.000 1.038 115 T CA -0.401 61.704 62.100 0.009 0.000 1.007 115 T CB 1.729 70.601 68.868 0.007 0.000 1.055 115 T HN 0.697 nan 8.240 nan 0.000 0.451 116 S N 1.245 116.950 115.700 0.007 0.000 2.651 116 S HA 0.343 4.802 4.470 -0.018 0.000 0.291 116 S C 1.620 176.223 174.600 0.005 0.000 1.141 116 S CA -0.813 57.391 58.200 0.007 0.000 1.027 116 S CB 0.803 64.007 63.200 0.007 0.000 1.043 116 S HN 0.778 nan 8.310 nan 0.000 0.530 117 K N 1.743 122.145 120.400 0.004 0.000 2.074 117 K HA -0.181 4.129 4.320 -0.018 0.000 0.209 117 K C 0.879 177.481 176.600 0.003 0.000 1.048 117 K CA 2.128 58.417 56.287 0.003 0.000 0.926 117 K CB -0.833 31.669 32.500 0.002 0.000 0.713 117 K HN 0.717 nan 8.250 nan 0.000 0.444 118 D N 1.301 121.703 120.400 0.003 0.000 2.371 118 D HA -0.101 4.528 4.640 -0.018 0.000 0.234 118 D C -0.103 176.199 176.300 0.003 0.000 1.049 118 D CA 0.501 54.502 54.000 0.003 0.000 0.907 118 D CB -0.079 40.724 40.800 0.003 0.000 0.891 118 D HN 0.475 nan 8.370 nan 0.000 0.531 119 K N -1.060 119.342 120.400 0.004 0.000 3.500 119 K HA -0.174 4.135 4.320 -0.018 0.000 0.313 119 K C 0.104 176.706 176.600 0.004 0.000 1.338 119 K CA 0.842 57.131 56.287 0.004 0.000 0.963 119 K CB -2.344 30.158 32.500 0.003 0.000 1.267 119 K HN 0.476 nan 8.250 nan 0.000 0.448 120 S N 0.828 116.531 115.700 0.005 0.000 2.589 120 S HA 0.514 4.973 4.470 -0.018 0.000 0.265 120 S C 0.282 174.886 174.600 0.006 0.000 1.342 120 S CA 0.061 58.264 58.200 0.006 0.000 1.005 120 S CB 1.773 64.977 63.200 0.006 0.000 0.909 120 S HN 0.501 nan 8.310 nan 0.000 0.555 121 S N -0.211 115.493 115.700 0.007 0.000 2.611 121 S HA 0.714 5.173 4.470 -0.018 0.000 0.268 121 S C -1.107 173.498 174.600 0.009 0.000 1.156 121 S CA -0.928 57.277 58.200 0.008 0.000 0.817 121 S CB 1.295 64.499 63.200 0.006 0.000 1.122 121 S HN 0.807 nan 8.310 nan 0.000 0.466 122 T N 1.061 115.622 114.554 0.011 0.000 2.893 122 T HA 0.680 5.019 4.350 -0.018 0.000 0.293 122 T C -1.506 173.200 174.700 0.011 0.000 1.027 122 T CA -0.509 61.599 62.100 0.012 0.000 0.988 122 T CB 1.714 70.593 68.868 0.018 0.000 1.043 122 T HN 0.688 nan 8.240 nan 0.000 0.461 123 E N 1.584 121.786 120.200 0.003 0.000 2.265 123 E HA 0.349 4.688 4.350 -0.018 0.000 0.262 123 E C -1.190 175.392 176.600 -0.030 0.000 0.889 123 E CA -0.477 55.920 56.400 -0.005 0.000 0.789 123 E CB 1.638 31.332 29.700 -0.010 0.000 1.221 123 E HN 0.535 nan 8.360 nan 0.000 0.414 124 E N 2.499 122.676 120.200 -0.039 0.000 2.222 124 E HA 0.440 4.779 4.350 -0.018 0.000 0.267 124 E C -1.132 175.334 176.600 -0.223 0.000 0.884 124 E CA -0.841 55.447 56.400 -0.187 0.000 0.764 124 E CB 2.112 31.688 29.700 -0.206 0.000 1.169 124 E HN 0.081 nan 8.360 nan 0.000 0.413 125 K N 2.032 122.215 120.400 -0.361 0.000 2.397 125 K HA 0.492 4.801 4.320 -0.018 0.000 0.253 125 K C -1.363 175.013 176.600 -0.373 0.000 0.932 125 K CA -0.488 55.681 56.287 -0.195 0.000 0.795 125 K CB 1.247 33.702 32.500 -0.075 0.000 1.159 125 K HN 0.261 nan 8.250 nan 0.000 0.424 126 F N 1.307 121.258 119.950 0.002 0.000 2.538 126 F HA 0.370 4.887 4.527 -0.018 0.000 0.325 126 F C 0.767 176.574 175.800 0.012 0.000 1.066 126 F CA -0.982 57.022 58.000 0.007 0.000 0.946 126 F CB 1.226 40.221 39.000 -0.008 0.000 1.199 126 F HN 0.570 nan 8.300 nan 0.000 0.473 127 N N -0.215 118.593 118.700 0.180 0.000 2.431 127 N HA 0.169 4.898 4.740 -0.018 0.000 0.289 127 N C 0.664 176.237 175.510 0.105 0.000 1.277 127 N CA -0.458 52.659 53.050 0.112 0.000 0.972 127 N CB 0.220 38.755 38.487 0.081 0.000 1.143 127 N HN 0.595 nan 8.380 nan 0.000 0.578 128 E N -0.854 119.389 120.200 0.072 0.000 2.153 128 E HA -0.104 4.235 4.350 -0.018 0.000 0.194 128 E C 0.462 177.093 176.600 0.052 0.000 0.988 128 E CA 1.332 57.766 56.400 0.056 0.000 0.811 128 E CB -0.055 29.671 29.700 0.043 0.000 0.746 128 E HN 0.561 nan 8.360 nan 0.000 0.466 129 K N -1.036 119.397 120.400 0.054 0.000 2.522 129 K HA 0.245 4.554 4.320 -0.018 0.000 0.194 129 K C 1.069 177.700 176.600 0.053 0.000 1.026 129 K CA 0.587 56.901 56.287 0.045 0.000 1.119 129 K CB 0.149 32.673 32.500 0.040 0.000 0.856 129 K HN 0.251 nan 8.250 nan 0.000 0.513 130 G N 1.207 110.051 108.800 0.073 0.000 2.267 130 G HA2 -0.388 3.562 3.960 -0.018 0.000 0.257 130 G HA3 -0.388 3.562 3.960 -0.018 0.000 0.257 130 G C 0.093 175.094 174.900 0.167 0.000 0.998 130 G CA 0.639 45.780 45.100 0.068 0.000 0.620 130 G HN 0.551 nan 8.290 nan 0.000 0.529 131 E N 0.304 120.605 120.200 0.169 0.000 2.342 131 E HA 0.574 4.913 4.350 -0.018 0.000 0.257 131 E C 0.026 176.774 176.600 0.247 0.000 1.150 131 E CA -0.940 55.576 56.400 0.193 0.000 0.926 131 E CB 1.276 31.024 29.700 0.080 0.000 1.074 131 E HN 0.504 nan 8.360 nan 0.000 0.449 132 L N 2.114 123.396 121.223 0.097 0.000 2.278 132 L HA 0.097 4.426 4.340 -0.018 0.000 0.287 132 L C 0.560 177.377 176.870 -0.087 0.000 1.072 132 L CA 0.319 55.042 54.840 -0.195 0.000 0.819 132 L CB 1.054 42.925 42.059 -0.313 0.000 1.176 132 L HN 0.708 nan 8.230 nan 0.000 0.435 133 S N 2.183 117.858 115.700 -0.041 0.000 2.506 133 S HA 0.348 4.807 4.470 -0.018 0.000 0.219 133 S C 0.182 174.877 174.600 0.157 0.000 1.031 133 S CA -0.279 57.987 58.200 0.110 0.000 0.911 133 S CB 0.019 63.250 63.200 0.052 0.000 0.812 133 S HN 0.703 nan 8.310 nan 0.000 0.497 134 E N 0.448 120.679 120.200 0.052 0.000 2.321 134 E HA 0.502 4.841 4.350 -0.018 0.000 0.278 134 E C -1.578 175.027 176.600 0.008 0.000 0.902 134 E CA -0.554 55.858 56.400 0.020 0.000 0.758 134 E CB 2.241 31.914 29.700 -0.044 0.000 1.213 134 E HN 0.191 nan 8.360 nan 0.000 0.426 135 K N 2.463 122.901 120.400 0.064 0.000 2.397 135 K HA 0.399 4.708 4.320 -0.018 0.000 0.253 135 K C -1.477 175.127 176.600 0.007 0.000 0.932 135 K CA -0.738 55.570 56.287 0.035 0.000 0.795 135 K CB 1.573 34.143 32.500 0.117 0.000 1.159 135 K HN 0.331 nan 8.250 nan 0.000 0.424 136 K N 5.835 126.230 120.400 -0.007 0.000 2.413 136 K HA 0.382 4.691 4.320 -0.018 0.000 0.257 136 K C -1.262 175.339 176.600 0.001 0.000 0.946 136 K CA -0.619 55.664 56.287 -0.007 0.000 0.823 136 K CB 0.895 33.386 32.500 -0.014 0.000 1.109 136 K HN 0.561 nan 8.250 nan 0.000 0.427 137 I N 3.036 123.609 120.570 0.005 0.000 2.359 137 I HA 0.265 4.424 4.170 -0.018 0.000 0.294 137 I C -0.307 175.814 176.117 0.005 0.000 0.987 137 I CA -0.577 60.728 61.300 0.008 0.000 1.225 137 I CB 2.123 40.130 38.000 0.012 0.000 1.366 137 I HN 0.517 nan 8.210 nan 0.000 0.466 138 T N 5.639 120.196 114.554 0.005 0.000 2.824 138 T HA 0.523 4.862 4.350 -0.018 0.000 0.282 138 T C -0.096 174.607 174.700 0.005 0.000 0.993 138 T CA -0.893 61.209 62.100 0.004 0.000 0.967 138 T CB 1.246 70.116 68.868 0.003 0.000 0.960 138 T HN 0.343 nan 8.240 nan 0.000 0.441 139 R N 1.341 121.844 120.500 0.005 0.000 2.606 139 R HA 0.710 5.039 4.340 -0.018 0.000 0.249 139 R C 1.534 177.837 176.300 0.005 0.000 1.127 139 R CA -1.076 55.028 56.100 0.005 0.000 1.133 139 R CB -0.542 29.761 30.300 0.006 0.000 1.243 139 R HN 0.659 nan 8.270 nan 0.000 0.558 140 A N 0.728 123.551 122.820 0.005 0.000 1.978 140 A HA -0.182 4.127 4.320 -0.018 0.000 0.220 140 A C 0.861 178.447 177.584 0.003 0.000 1.170 140 A CA 1.961 54.001 52.037 0.004 0.000 0.636 140 A CB -0.671 18.332 19.000 0.004 0.000 0.810 140 A HN 0.742 nan 8.150 nan 0.000 0.448 141 D N -1.469 118.934 120.400 0.004 0.000 2.352 141 D HA 0.111 4.740 4.640 -0.018 0.000 0.236 141 D C 0.489 176.791 176.300 0.003 0.000 1.148 141 D CA 0.183 54.185 54.000 0.003 0.000 0.844 141 D CB -0.457 40.345 40.800 0.004 0.000 0.933 141 D HN 0.510 nan 8.370 nan 0.000 0.507 142 K N -1.080 119.321 120.400 0.003 0.000 3.495 142 K HA -0.231 4.078 4.320 -0.018 0.000 0.315 142 K C 0.295 176.896 176.600 0.002 0.000 1.301 142 K CA 1.171 57.459 56.287 0.002 0.000 0.985 142 K CB -2.148 30.353 32.500 0.001 0.000 1.244 142 K HN 0.487 nan 8.250 nan 0.000 0.433 143 S N 0.960 116.662 115.700 0.003 0.000 2.579 143 S HA 0.430 4.889 4.470 -0.018 0.000 0.275 143 S C 0.159 174.762 174.600 0.003 0.000 1.345 143 S CA 0.019 58.221 58.200 0.003 0.000 1.031 143 S CB 1.576 64.779 63.200 0.005 0.000 0.892 143 S HN 0.404 nan 8.310 nan 0.000 0.529 144 S N 0.944 116.645 115.700 0.003 0.000 2.579 144 S HA 0.732 5.191 4.470 -0.018 0.000 0.272 144 S C -0.879 173.722 174.600 0.003 0.000 1.141 144 S CA -0.895 57.307 58.200 0.002 0.000 0.843 144 S CB 1.489 64.689 63.200 -0.000 0.000 1.122 144 S HN 0.783 nan 8.310 nan 0.000 0.468 145 T N 1.504 116.060 114.554 0.004 0.000 2.887 145 T HA 0.656 4.995 4.350 -0.018 0.000 0.288 145 T C -1.326 173.372 174.700 -0.004 0.000 1.021 145 T CA -0.602 61.500 62.100 0.004 0.000 1.000 145 T CB 1.558 70.431 68.868 0.010 0.000 1.034 145 T HN 0.736 nan 8.240 nan 0.000 0.467 146 E N 2.245 122.437 120.200 -0.014 0.000 2.302 146 E HA 0.267 4.607 4.350 -0.018 0.000 0.263 146 E C -1.189 175.368 176.600 -0.071 0.000 0.897 146 E CA -0.345 56.035 56.400 -0.033 0.000 0.809 146 E CB 1.399 31.081 29.700 -0.030 0.000 1.270 146 E HN 0.622 nan 8.360 nan 0.000 0.410 147 E N 2.715 122.843 120.200 -0.121 0.000 2.222 147 E HA 0.472 4.811 4.350 -0.018 0.000 0.267 147 E C -0.859 175.452 176.600 -0.481 0.000 0.963 147 E CA -0.754 55.457 56.400 -0.314 0.000 0.837 147 E CB 1.846 31.330 29.700 -0.360 0.000 1.183 147 E HN 0.239 nan 8.360 nan 0.000 0.403 148 K N 1.850 121.833 120.400 -0.696 0.000 2.482 148 K HA 0.406 4.716 4.320 -0.018 0.000 0.251 148 K C -1.410 174.785 176.600 -0.676 0.000 0.936 148 K CA -0.568 55.410 56.287 -0.516 0.000 0.791 148 K CB 1.374 33.747 32.500 -0.211 0.000 1.213 148 K HN 0.289 nan 8.250 nan 0.000 0.428 149 F N 1.752 121.680 119.950 -0.036 0.000 2.508 149 F HA 0.266 4.783 4.527 -0.017 0.000 0.325 149 F C 0.930 176.719 175.800 -0.019 0.000 1.090 149 F CA -0.971 57.008 58.000 -0.035 0.000 0.945 149 F CB 1.156 40.126 39.000 -0.050 0.000 1.156 149 F HN 0.570 nan 8.300 nan 0.000 0.463 150 N N 0.774 119.562 118.700 0.147 0.000 2.332 150 N HA 0.068 4.797 4.740 -0.018 0.000 0.285 150 N C 0.678 176.239 175.510 0.085 0.000 1.292 150 N CA -0.156 52.946 53.050 0.087 0.000 0.947 150 N CB 0.185 38.709 38.487 0.063 0.000 1.084 150 N HN 0.443 nan 8.380 nan 0.000 0.529 151 E N -0.923 119.312 120.200 0.058 0.000 2.208 151 E HA -0.125 4.214 4.350 -0.018 0.000 0.193 151 E C 0.196 176.822 176.600 0.043 0.000 0.988 151 E CA 1.166 57.594 56.400 0.047 0.000 0.828 151 E CB -0.487 29.235 29.700 0.036 0.000 0.763 151 E HN 0.860 nan 8.360 nan 0.000 0.478 152 K N -0.590 119.836 120.400 0.043 0.000 2.981 152 K HA 0.490 4.799 4.320 -0.018 0.000 0.213 152 K C 0.813 177.433 176.600 0.033 0.000 1.154 152 K CA 0.274 56.580 56.287 0.031 0.000 1.111 152 K CB 0.225 32.739 32.500 0.024 0.000 0.975 152 K HN 0.021 nan 8.250 nan 0.000 0.462 153 G N 0.610 109.439 108.800 0.048 0.000 2.212 153 G HA2 -0.341 3.608 3.960 -0.018 0.000 0.266 153 G HA3 -0.341 3.608 3.960 -0.018 0.000 0.266 153 G C -0.384 174.581 174.900 0.109 0.000 0.978 153 G CA 0.400 45.513 45.100 0.022 0.000 0.632 153 G HN 0.570 nan 8.290 nan 0.000 0.537 154 E N 0.149 120.427 120.200 0.130 0.000 2.331 154 E HA 0.532 4.871 4.350 -0.018 0.000 0.272 154 E C 0.628 177.334 176.600 0.177 0.000 1.036 154 E CA -0.759 55.717 56.400 0.127 0.000 0.864 154 E CB 1.430 31.163 29.700 0.056 0.000 1.035 154 E HN 0.256 nan 8.360 nan 0.000 0.408 155 L N 2.500 123.780 121.223 0.095 0.000 2.513 155 L HA -0.061 4.268 4.340 -0.018 0.000 0.272 155 L C 0.405 177.188 176.870 -0.146 0.000 1.187 155 L CA 0.482 55.223 54.840 -0.165 0.000 0.895 155 L CB 0.533 42.372 42.059 -0.367 0.000 1.147 155 L HN 0.685 nan 8.230 nan 0.000 0.483 156 S N 2.178 117.821 115.700 -0.096 0.000 2.748 156 S HA 0.149 4.608 4.470 -0.018 0.000 0.241 156 S C 0.005 174.740 174.600 0.224 0.000 1.064 156 S CA -0.183 58.066 58.200 0.082 0.000 0.892 156 S CB 0.499 63.714 63.200 0.024 0.000 0.810 156 S HN 0.592 nan 8.310 nan 0.000 0.555 157 E N 0.891 121.142 120.200 0.084 0.000 2.244 157 E HA 0.609 4.948 4.350 -0.018 0.000 0.266 157 E C -0.833 175.832 176.600 0.110 0.000 0.914 157 E CA -0.446 56.017 56.400 0.106 0.000 0.794 157 E CB 1.663 31.359 29.700 -0.007 0.000 1.210 157 E HN 0.033 nan 8.360 nan 0.000 0.414 158 K N 1.863 122.368 120.400 0.174 0.000 2.637 158 K HA 0.287 4.596 4.320 -0.018 0.000 0.248 158 K C -1.480 175.151 176.600 0.052 0.000 0.971 158 K CA -0.593 55.762 56.287 0.114 0.000 0.858 158 K CB 0.952 33.609 32.500 0.263 0.000 1.170 158 K HN 0.283 nan 8.250 nan 0.000 0.443 159 K N 6.458 126.863 120.400 0.008 0.000 2.293 159 K HA 0.370 4.679 4.320 -0.018 0.000 0.267 159 K C -0.842 175.760 176.600 0.004 0.000 1.010 159 K CA -0.574 55.713 56.287 0.000 0.000 0.875 159 K CB 0.736 33.228 32.500 -0.013 0.000 1.106 159 K HN 0.554 nan 8.250 nan 0.000 0.450 160 I N 3.423 123.999 120.570 0.009 0.000 2.353 160 I HA 0.217 4.376 4.170 -0.018 0.000 0.293 160 I C -0.244 175.876 176.117 0.004 0.000 0.992 160 I CA -0.605 60.700 61.300 0.009 0.000 1.268 160 I CB 1.971 39.980 38.000 0.015 0.000 1.387 160 I HN 0.537 nan 8.210 nan 0.000 0.478 161 T N 5.979 120.534 114.554 0.003 0.000 2.848 161 T HA 0.478 4.817 4.350 -0.018 0.000 0.285 161 T C -0.073 174.629 174.700 0.003 0.000 0.995 161 T CA -0.722 61.379 62.100 0.001 0.000 0.970 161 T CB 1.599 70.466 68.868 -0.002 0.000 0.976 161 T HN 0.481 nan 8.240 nan 0.000 0.441 162 R N 0.860 121.361 120.500 0.003 0.000 2.549 162 R HA 0.672 5.001 4.340 -0.018 0.000 0.259 162 R C 1.492 177.794 176.300 0.003 0.000 1.095 162 R CA -0.616 55.486 56.100 0.004 0.000 1.148 162 R CB 0.413 30.716 30.300 0.005 0.000 1.181 162 R HN 0.688 nan 8.270 nan 0.000 0.571 163 A N 0.874 123.697 122.820 0.004 0.000 2.014 163 A HA -0.138 4.171 4.320 -0.018 0.000 0.218 163 A C 1.164 178.750 177.584 0.003 0.000 1.163 163 A CA 1.601 53.639 52.037 0.003 0.000 0.652 163 A CB -0.401 18.602 19.000 0.004 0.000 0.808 163 A HN 0.822 nan 8.150 nan 0.000 0.449 164 D N -1.591 118.811 120.400 0.003 0.000 2.332 164 D HA -0.037 4.592 4.640 -0.018 0.000 0.244 164 D C 0.744 177.045 176.300 0.001 0.000 1.136 164 D CA 0.529 54.531 54.000 0.003 0.000 0.884 164 D CB -0.095 40.707 40.800 0.005 0.000 0.906 164 D HN 0.101 nan 8.370 nan 0.000 0.520 165 K N -0.280 120.120 120.400 0.000 0.000 3.426 165 K HA -0.226 4.083 4.320 -0.018 0.000 0.315 165 K C -0.085 176.514 176.600 -0.002 0.000 1.293 165 K CA 0.988 57.274 56.287 -0.002 0.000 0.955 165 K CB -2.276 30.222 32.500 -0.003 0.000 1.238 165 K HN 0.519 nan 8.250 nan 0.000 0.441 166 S N -0.911 114.789 115.700 -0.000 0.000 2.634 166 S HA 0.723 5.182 4.470 -0.018 0.000 0.261 166 S C 0.187 174.787 174.600 0.000 0.000 1.271 166 S CA 0.202 58.402 58.200 -0.000 0.000 0.985 166 S CB 1.780 64.982 63.200 0.004 0.000 0.968 166 S HN 0.992 nan 8.310 nan 0.000 0.568 167 S N -0.917 114.783 115.700 0.000 0.000 2.595 167 S HA 0.623 5.082 4.470 -0.018 0.000 0.270 167 S C -1.338 173.264 174.600 0.003 0.000 1.145 167 S CA -0.908 57.293 58.200 0.000 0.000 0.825 167 S CB 1.149 64.347 63.200 -0.005 0.000 1.107 167 S HN 0.856 nan 8.310 nan 0.000 0.461 168 T N 1.372 115.929 114.554 0.003 0.000 2.928 168 T HA 0.571 4.910 4.350 -0.018 0.000 0.296 168 T C -1.354 173.343 174.700 -0.005 0.000 1.000 168 T CA -0.463 61.640 62.100 0.004 0.000 0.989 168 T CB 1.546 70.419 68.868 0.009 0.000 1.005 168 T HN 0.734 nan 8.240 nan 0.000 0.442 169 E N 2.500 122.691 120.200 -0.015 0.000 2.145 169 E HA 0.346 4.685 4.350 -0.018 0.000 0.270 169 E C -0.794 175.770 176.600 -0.061 0.000 0.906 169 E CA -0.526 55.857 56.400 -0.028 0.000 0.761 169 E CB 0.988 30.671 29.700 -0.028 0.000 1.116 169 E HN 0.533 nan 8.360 nan 0.000 0.408 170 E N 3.389 123.528 120.200 -0.102 0.000 2.195 170 E HA 0.298 4.637 4.350 -0.018 0.000 0.271 170 E C -0.938 175.447 176.600 -0.359 0.000 0.923 170 E CA -0.839 55.397 56.400 -0.273 0.000 0.790 170 E CB 2.080 31.533 29.700 -0.411 0.000 1.155 170 E HN 0.217 nan 8.360 nan 0.000 0.402 171 K N 2.797 122.956 120.400 -0.402 0.000 2.323 171 K HA 0.370 4.679 4.320 -0.018 0.000 0.259 171 K C -1.518 174.864 176.600 -0.363 0.000 0.947 171 K CA -0.471 55.661 56.287 -0.258 0.000 0.819 171 K CB 0.710 33.139 32.500 -0.117 0.000 1.109 171 K HN 0.275 nan 8.250 nan 0.000 0.429 172 F N 3.626 123.559 119.950 -0.028 0.000 2.420 172 F HA 0.267 4.784 4.527 -0.016 0.000 0.342 172 F C 0.784 176.577 175.800 -0.013 0.000 1.113 172 F CA -0.759 57.228 58.000 -0.020 0.000 1.059 172 F CB 1.063 40.048 39.000 -0.025 0.000 1.128 172 F HN 0.630 nan 8.300 nan 0.000 0.475 173 N N 0.946 119.723 118.700 0.129 0.000 2.366 173 N HA 0.046 4.775 4.740 -0.018 0.000 0.277 173 N C 0.929 176.492 175.510 0.088 0.000 1.275 173 N CA -0.418 52.680 53.050 0.079 0.000 0.964 173 N CB 0.138 38.651 38.487 0.043 0.000 1.167 173 N HN 0.734 nan 8.380 nan 0.000 0.568 174 E N -0.422 119.813 120.200 0.057 0.000 2.114 174 E HA -0.240 4.099 4.350 -0.018 0.000 0.199 174 E C 0.449 177.079 176.600 0.049 0.000 1.008 174 E CA 1.362 57.790 56.400 0.047 0.000 0.810 174 E CB 0.010 29.730 29.700 0.033 0.000 0.739 174 E HN 0.519 nan 8.360 nan 0.000 0.456 175 K N -0.866 119.565 120.400 0.052 0.000 2.469 175 K HA 0.085 4.394 4.320 -0.018 0.000 0.201 175 K C 0.637 177.276 176.600 0.064 0.000 1.028 175 K CA 0.458 56.773 56.287 0.047 0.000 1.170 175 K CB 0.605 33.127 32.500 0.037 0.000 0.874 175 K HN 0.326 nan 8.250 nan 0.000 0.507 176 G N 2.213 111.071 108.800 0.096 0.000 2.179 176 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.257 176 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.257 176 G C -0.474 174.571 174.900 0.241 0.000 1.010 176 G CA 0.264 45.441 45.100 0.127 0.000 0.736 176 G HN 0.452 nan 8.290 nan 0.000 0.513 177 E N -0.673 119.651 120.200 0.206 0.000 2.191 177 E HA 0.516 4.855 4.350 -0.018 0.000 0.274 177 E C 0.271 176.921 176.600 0.084 0.000 0.948 177 E CA -1.117 55.378 56.400 0.158 0.000 0.802 177 E CB 2.373 32.114 29.700 0.069 0.000 1.137 177 E HN 0.052 nan 8.360 nan 0.000 0.397 178 V N 3.183 123.064 119.914 -0.055 0.000 2.458 178 V HA -0.089 4.020 4.120 -0.018 0.000 0.287 178 V C 0.984 176.978 176.094 -0.167 0.000 1.009 178 V CA 0.935 63.058 62.300 -0.295 0.000 1.091 178 V CB 0.368 32.004 31.823 -0.312 0.000 0.960 178 V HN 0.868 nan 8.190 nan 0.000 0.476 179 S N 2.878 118.485 115.700 -0.155 0.000 2.514 179 S HA 0.253 4.712 4.470 -0.018 0.000 0.223 179 S C 0.393 174.950 174.600 -0.072 0.000 1.046 179 S CA -0.425 57.727 58.200 -0.080 0.000 0.914 179 S CB 0.466 63.640 63.200 -0.043 0.000 0.807 179 S HN 0.654 nan 8.310 nan 0.000 0.497 180 E N 1.040 121.180 120.200 -0.101 0.000 2.207 180 E HA 0.661 5.000 4.350 -0.018 0.000 0.270 180 E C -0.923 175.632 176.600 -0.074 0.000 0.927 180 E CA -0.501 55.863 56.400 -0.060 0.000 0.799 180 E CB 1.678 31.345 29.700 -0.056 0.000 1.172 180 E HN 0.178 nan 8.360 nan 0.000 0.404 181 K N 2.438 122.850 120.400 0.019 0.000 2.469 181 K HA 0.565 4.874 4.320 -0.018 0.000 0.254 181 K C -1.393 175.260 176.600 0.089 0.000 0.939 181 K CA -0.604 55.708 56.287 0.041 0.000 0.812 181 K CB 1.170 33.710 32.500 0.066 0.000 1.301 181 K HN 0.506 nan 8.250 nan 0.000 0.433 182 I N 5.367 125.958 120.570 0.035 0.000 2.503 182 I HA 0.298 4.457 4.170 -0.018 0.000 0.282 182 I C -0.633 175.487 176.117 0.005 0.000 1.059 182 I CA -0.611 60.686 61.300 -0.005 0.000 1.081 182 I CB 1.566 39.547 38.000 -0.032 0.000 1.210 182 I HN 0.472 nan 8.210 nan 0.000 0.450 183 I N 5.322 125.900 120.570 0.013 0.000 2.342 183 I HA 0.290 4.449 4.170 -0.018 0.000 0.291 183 I C 0.108 176.215 176.117 -0.017 0.000 1.010 183 I CA 0.047 61.359 61.300 0.019 0.000 1.308 183 I CB 1.492 39.531 38.000 0.064 0.000 1.400 183 I HN 0.448 nan 8.210 nan 0.000 0.488 184 T N 6.423 120.969 114.554 -0.013 0.000 2.792 184 T HA 0.488 4.827 4.350 -0.018 0.000 0.280 184 T C -0.025 174.667 174.700 -0.013 0.000 0.990 184 T CA -0.693 61.394 62.100 -0.022 0.000 0.960 184 T CB 1.160 70.014 68.868 -0.022 0.000 0.939 184 T HN 0.466 nan 8.240 nan 0.000 0.439 185 R N 1.027 121.517 120.500 -0.015 0.000 2.549 185 R HA 0.662 4.991 4.340 -0.018 0.000 0.259 185 R C 1.615 177.910 176.300 -0.008 0.000 1.095 185 R CA -0.640 55.456 56.100 -0.007 0.000 1.148 185 R CB 0.306 30.602 30.300 -0.006 0.000 1.181 185 R HN 0.668 nan 8.270 nan 0.000 0.571 186 A N 0.910 123.728 122.820 -0.003 0.000 2.019 186 A HA -0.190 4.119 4.320 -0.018 0.000 0.219 186 A C 1.113 178.693 177.584 -0.007 0.000 1.164 186 A CA 2.013 54.048 52.037 -0.004 0.000 0.644 186 A CB -0.654 18.347 19.000 0.000 0.000 0.805 186 A HN 0.860 nan 8.150 nan 0.000 0.449 187 D N -3.022 117.373 120.400 -0.009 0.000 2.349 187 D HA 0.317 4.946 4.640 -0.018 0.000 0.215 187 D C 1.201 177.488 176.300 -0.022 0.000 1.016 187 D CA 1.026 55.018 54.000 -0.013 0.000 0.870 187 D CB -0.160 40.633 40.800 -0.011 0.000 0.917 187 D HN 0.661 nan 8.370 nan 0.000 0.524 188 G N -0.218 108.567 108.800 -0.025 0.000 2.218 188 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.216 188 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.216 188 G C 0.580 175.453 174.900 -0.045 0.000 0.994 188 G CA 0.141 45.222 45.100 -0.032 0.000 0.637 188 G HN 0.697 nan 8.290 nan 0.000 0.505 189 T N -0.750 113.773 114.554 -0.051 0.000 2.813 189 T HA 0.662 5.001 4.350 -0.018 0.000 0.297 189 T C 0.179 174.839 174.700 -0.067 0.000 1.036 189 T CA 0.034 62.092 62.100 -0.071 0.000 1.044 189 T CB 1.756 70.577 68.868 -0.078 0.000 0.993 189 T HN 0.536 nan 8.240 nan 0.000 0.535 190 R N 0.530 120.978 120.500 -0.087 0.000 2.604 190 R HA 0.478 4.807 4.340 -0.018 0.000 0.281 190 R C -1.095 175.123 176.300 -0.137 0.000 1.020 190 R CA -0.800 55.243 56.100 -0.094 0.000 0.899 190 R CB 1.921 32.166 30.300 -0.091 0.000 1.205 190 R HN 0.547 nan 8.270 nan 0.000 0.450 191 L N 2.345 123.468 121.223 -0.166 0.000 2.289 191 L HA 0.387 4.716 4.340 -0.018 0.000 0.285 191 L C -0.137 176.458 176.870 -0.459 0.000 1.049 191 L CA -0.100 54.537 54.840 -0.338 0.000 0.804 191 L CB 1.283 43.158 42.059 -0.307 0.000 1.195 191 L HN 0.478 nan 8.230 nan 0.000 0.428 192 E N 2.864 122.738 120.200 -0.544 0.000 2.199 192 E HA 0.437 4.776 4.350 -0.018 0.000 0.265 192 E C -1.733 174.592 176.600 -0.459 0.000 0.882 192 E CA -0.603 55.569 56.400 -0.379 0.000 0.759 192 E CB 1.937 31.519 29.700 -0.196 0.000 1.148 192 E HN 0.328 nan 8.360 nan 0.000 0.412 193 Y N 0.901 121.175 120.300 -0.043 0.000 2.391 193 Y HA 0.432 4.967 4.550 -0.024 0.000 0.341 193 Y C 0.353 176.225 175.900 -0.047 0.000 0.965 193 Y CA -0.723 57.351 58.100 -0.043 0.000 1.067 193 Y CB 2.186 40.618 38.460 -0.048 0.000 1.199 193 Y HN 0.435 nan 8.280 nan 0.000 0.450 194 T N -2.070 112.546 114.554 0.103 0.000 2.838 194 T HA 0.585 4.924 4.350 -0.018 0.000 0.292 194 T C 0.605 175.322 174.700 0.029 0.000 1.113 194 T CA -0.677 61.447 62.100 0.040 0.000 1.008 194 T CB 1.420 70.296 68.868 0.012 0.000 1.259 194 T HN 1.179 nan 8.240 nan 0.000 0.520 195 G N 0.826 109.631 108.800 0.009 0.000 2.390 195 G HA2 -0.209 3.740 3.960 -0.018 0.000 0.299 195 G HA3 -0.209 3.740 3.960 -0.018 0.000 0.299 195 G C 0.108 175.008 174.900 -0.000 0.000 1.002 195 G CA 0.240 45.342 45.100 0.003 0.000 0.979 195 G HN 0.929 nan 8.290 nan 0.000 0.513 196 I N -0.699 119.866 120.570 -0.009 0.000 2.692 196 I HA 0.282 4.441 4.170 -0.018 0.000 0.284 196 I C 0.845 176.945 176.117 -0.028 0.000 1.159 196 I CA 0.548 61.832 61.300 -0.026 0.000 1.423 196 I CB 0.877 38.846 38.000 -0.051 0.000 1.380 196 I HN 0.124 nan 8.210 nan 0.000 0.580 197 K N 2.556 122.938 120.400 -0.030 0.000 2.444 197 K HA 0.352 4.661 4.320 -0.018 0.000 0.252 197 K C 0.747 177.332 176.600 -0.025 0.000 0.993 197 K CA -0.650 55.623 56.287 -0.022 0.000 0.847 197 K CB 2.021 34.512 32.500 -0.015 0.000 1.340 197 K HN 0.462 nan 8.250 nan 0.000 0.446 198 S N 1.058 116.748 115.700 -0.017 0.000 2.380 198 S HA -0.224 4.235 4.470 -0.018 0.000 0.229 198 S C 1.151 175.739 174.600 -0.020 0.000 1.043 198 S CA 2.166 60.357 58.200 -0.015 0.000 1.038 198 S CB -0.428 62.767 63.200 -0.008 0.000 0.872 198 S HN 0.827 nan 8.310 nan 0.000 0.456 199 D N 0.580 120.968 120.400 -0.021 0.000 2.378 199 D HA 0.151 4.780 4.640 -0.018 0.000 0.227 199 D C 1.255 177.535 176.300 -0.034 0.000 1.012 199 D CA 0.784 54.770 54.000 -0.023 0.000 0.905 199 D CB -0.882 39.906 40.800 -0.019 0.000 0.895 199 D HN 0.482 nan 8.370 nan 0.000 0.532 200 G N 0.117 108.891 108.800 -0.043 0.000 2.159 200 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.256 200 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.256 200 G C 0.320 175.179 174.900 -0.068 0.000 0.977 200 G CA 0.491 45.553 45.100 -0.064 0.000 0.652 200 G HN 0.841 nan 8.290 nan 0.000 0.531 201 S N -0.525 115.147 115.700 -0.046 0.000 2.616 201 S HA 0.890 5.349 4.470 -0.018 0.000 0.277 201 S C 0.405 174.990 174.600 -0.026 0.000 1.234 201 S CA 0.482 58.661 58.200 -0.034 0.000 1.028 201 S CB 2.579 65.766 63.200 -0.020 0.000 0.988 201 S HN 1.925 nan 8.310 nan 0.000 0.522 202 G N 0.849 109.647 108.800 -0.003 0.000 2.600 202 G HA2 0.508 4.457 3.960 -0.018 0.000 0.293 202 G HA3 0.508 4.457 3.960 -0.018 0.000 0.293 202 G C -1.897 173.035 174.900 0.054 0.000 1.408 202 G CA -1.127 43.989 45.100 0.025 0.000 0.782 202 G HN 0.724 nan 8.290 nan 0.000 0.482 203 K N -0.224 120.212 120.400 0.061 0.000 2.143 203 K HA 0.711 5.020 4.320 -0.018 0.000 0.272 203 K C -0.072 176.577 176.600 0.083 0.000 1.001 203 K CA -0.250 56.069 56.287 0.052 0.000 0.915 203 K CB 1.943 34.458 32.500 0.025 0.000 1.047 203 K HN 0.707 nan 8.250 nan 0.000 0.458 204 A N 2.502 125.353 122.820 0.052 0.000 2.430 204 A HA 0.714 5.023 4.320 -0.018 0.000 0.300 204 A C -1.261 176.271 177.584 -0.086 0.000 1.124 204 A CA -0.706 51.325 52.037 -0.011 0.000 0.766 204 A CB 1.550 20.593 19.000 0.073 0.000 1.328 204 A HN 0.673 nan 8.150 nan 0.000 0.424 205 K N 0.479 120.769 120.400 -0.183 0.000 2.561 205 K HA 0.402 4.711 4.320 -0.018 0.000 0.254 205 K C -1.666 174.832 176.600 -0.171 0.000 0.942 205 K CA -0.166 56.041 56.287 -0.133 0.000 0.818 205 K CB 1.769 34.204 32.500 -0.110 0.000 1.306 205 K HN 0.799 nan 8.250 nan 0.000 0.435 206 E N 3.534 123.666 120.200 -0.114 0.000 2.155 206 E HA 0.301 4.640 4.350 -0.018 0.000 0.264 206 E C -1.499 175.030 176.600 -0.119 0.000 0.886 206 E CA -0.773 55.555 56.400 -0.120 0.000 0.752 206 E CB 1.586 31.239 29.700 -0.078 0.000 1.133 206 E HN 0.236 nan 8.360 nan 0.000 0.414 207 V N 6.715 126.548 119.914 -0.135 0.000 2.348 207 V HA 0.332 4.441 4.120 -0.018 0.000 0.270 207 V C -0.037 175.943 176.094 -0.189 0.000 1.037 207 V CA -0.378 61.836 62.300 -0.143 0.000 0.872 207 V CB 0.501 32.257 31.823 -0.111 0.000 1.002 207 V HN 0.716 nan 8.190 nan 0.000 0.464 208 L N 3.577 124.616 121.223 -0.306 0.000 2.303 208 L HA 0.591 4.920 4.340 -0.018 0.000 0.266 208 L C 0.203 176.848 176.870 -0.375 0.000 1.011 208 L CA -1.294 53.291 54.840 -0.425 0.000 0.818 208 L CB 1.666 43.212 42.059 -0.855 0.000 1.326 208 L HN 0.349 nan 8.230 nan 0.000 0.435 209 K N 1.116 121.355 120.400 -0.268 0.000 2.062 209 K HA 0.269 4.578 4.320 -0.018 0.000 0.251 209 K C 0.567 177.120 176.600 -0.078 0.000 1.113 209 K CA 1.116 57.326 56.287 -0.128 0.000 1.096 209 K CB -0.635 31.830 32.500 -0.059 0.000 1.099 209 K HN 0.768 nan 8.250 nan 0.000 0.350 210 G N 2.021 110.799 108.800 -0.037 0.000 2.428 210 G HA2 -0.198 3.751 3.960 -0.018 0.000 0.199 210 G HA3 -0.198 3.751 3.960 -0.018 0.000 0.199 210 G C -0.649 174.376 174.900 0.210 0.000 1.005 210 G CA 0.033 45.209 45.100 0.125 0.000 0.671 210 G HN 0.568 nan 8.290 nan 0.000 0.485 211 Y N -1.697 118.595 120.300 -0.013 0.000 2.638 211 Y HA 0.789 5.326 4.550 -0.021 0.000 0.335 211 Y C -0.843 175.050 175.900 -0.013 0.000 1.155 211 Y CA -1.740 56.353 58.100 -0.012 0.000 1.046 211 Y CB 1.555 40.009 38.460 -0.010 0.000 1.303 211 Y HN 0.309 nan 8.280 nan 0.000 0.460 212 V N 3.153 123.132 119.914 0.108 0.000 2.531 212 V HA 0.429 4.538 4.120 -0.018 0.000 0.301 212 V C -0.672 175.468 176.094 0.078 0.000 1.034 212 V CA -0.751 61.563 62.300 0.025 0.000 0.865 212 V CB 1.724 33.548 31.823 0.003 0.000 0.995 212 V HN 0.676 nan 8.190 nan 0.000 0.424 213 L N 5.030 126.285 121.223 0.054 0.000 2.282 213 L HA 0.552 4.881 4.340 -0.018 0.000 0.288 213 L C 0.225 177.106 176.870 0.018 0.000 1.033 213 L CA -0.333 54.547 54.840 0.066 0.000 0.807 213 L CB 1.220 43.334 42.059 0.092 0.000 1.209 213 L HN 0.521 nan 8.230 nan 0.000 0.423 214 E N 1.927 122.138 120.200 0.018 0.000 2.283 214 E HA 0.725 5.064 4.350 -0.018 0.000 0.271 214 E C 0.051 176.654 176.600 0.005 0.000 1.031 214 E CA -0.168 56.233 56.400 0.002 0.000 0.868 214 E CB 2.336 32.039 29.700 0.004 0.000 1.094 214 E HN 0.777 nan 8.360 nan 0.000 0.401 215 G N 0.396 109.197 108.800 0.002 0.000 2.510 215 G HA2 0.424 4.373 3.960 -0.018 0.000 0.277 215 G HA3 0.424 4.373 3.960 -0.018 0.000 0.277 215 G C -1.110 173.802 174.900 0.019 0.000 1.223 215 G CA -0.189 44.917 45.100 0.009 0.000 0.887 215 G HN 0.516 nan 8.290 nan 0.000 0.485 216 T N -1.873 112.700 114.554 0.031 0.000 2.903 216 T HA 0.677 5.017 4.350 -0.018 0.000 0.299 216 T C -1.304 173.438 174.700 0.072 0.000 1.093 216 T CA -0.588 61.538 62.100 0.042 0.000 1.002 216 T CB 2.126 71.005 68.868 0.019 0.000 1.127 216 T HN 1.102 nan 8.240 nan 0.000 0.488 217 L N 2.096 123.367 121.223 0.080 0.000 2.325 217 L HA 0.862 5.191 4.340 -0.018 0.000 0.278 217 L C -0.066 176.797 176.870 -0.012 0.000 1.023 217 L CA 0.200 55.070 54.840 0.051 0.000 0.811 217 L CB 1.792 43.873 42.059 0.038 0.000 1.249 217 L HN 1.218 nan 8.230 nan 0.000 0.431 218 T N 1.026 115.557 114.554 -0.038 0.000 2.841 218 T HA 0.663 5.002 4.350 -0.018 0.000 0.296 218 T C 0.947 175.609 174.700 -0.062 0.000 1.166 218 T CA -0.274 61.800 62.100 -0.044 0.000 1.007 218 T CB 1.060 69.910 68.868 -0.030 0.000 1.253 218 T HN 0.812 nan 8.240 nan 0.000 0.511 219 A N 1.308 124.095 122.820 -0.055 0.000 1.906 219 A HA -0.302 4.007 4.320 -0.018 0.000 0.222 219 A C 2.099 179.651 177.584 -0.053 0.000 1.282 219 A CA 2.907 54.911 52.037 -0.055 0.000 0.675 219 A CB -1.459 17.517 19.000 -0.040 0.000 0.838 219 A HN 1.099 nan 8.150 nan 0.000 0.469 220 E N -0.455 119.719 120.200 -0.043 0.000 2.190 220 E HA 0.057 4.396 4.350 -0.018 0.000 0.191 220 E C 0.666 177.241 176.600 -0.042 0.000 0.978 220 E CA 0.882 57.259 56.400 -0.039 0.000 0.839 220 E CB -0.107 29.574 29.700 -0.032 0.000 0.787 220 E HN 0.763 nan 8.360 nan 0.000 0.473 221 K N -0.474 119.901 120.400 -0.042 0.000 2.578 221 K HA 0.349 4.658 4.320 -0.018 0.000 0.287 221 K C -1.384 175.207 176.600 -0.016 0.000 1.010 221 K CA -0.872 55.395 56.287 -0.034 0.000 0.889 221 K CB 1.650 34.127 32.500 -0.038 0.000 1.514 221 K HN -0.169 nan 8.250 nan 0.000 0.424 222 T N 1.512 116.075 114.554 0.015 0.000 2.799 222 T HA 0.360 4.699 4.350 -0.018 0.000 0.286 222 T C -0.819 173.892 174.700 0.019 0.000 0.973 222 T CA -0.327 61.813 62.100 0.066 0.000 1.035 222 T CB 1.189 70.156 68.868 0.164 0.000 0.932 222 T HN 0.498 nan 8.240 nan 0.000 0.469 223 T N 4.281 118.844 114.554 0.014 0.000 2.847 223 T HA 0.470 4.809 4.350 -0.018 0.000 0.291 223 T C -0.319 174.378 174.700 -0.005 0.000 0.998 223 T CA -0.588 61.503 62.100 -0.016 0.000 0.967 223 T CB 0.422 69.273 68.868 -0.028 0.000 0.954 223 T HN 0.359 nan 8.240 nan 0.000 0.441 224 L N 3.681 124.897 121.223 -0.011 0.000 2.272 224 L HA 0.663 4.992 4.340 -0.018 0.000 0.289 224 L C -0.344 176.530 176.870 0.005 0.000 1.032 224 L CA -0.980 53.862 54.840 0.003 0.000 0.810 224 L CB 1.388 43.456 42.059 0.014 0.000 1.205 224 L HN 0.314 nan 8.230 nan 0.000 0.422 225 V N 4.163 124.084 119.914 0.011 0.000 2.581 225 V HA 0.514 4.623 4.120 -0.018 0.000 0.303 225 V C -0.165 175.943 176.094 0.024 0.000 1.041 225 V CA -0.643 61.663 62.300 0.010 0.000 0.907 225 V CB 2.413 34.237 31.823 0.003 0.000 0.994 225 V HN 0.422 nan 8.190 nan 0.000 0.442 226 V N 4.578 124.508 119.914 0.026 0.000 2.488 226 V HA 0.398 4.507 4.120 -0.018 0.000 0.293 226 V C -0.204 175.902 176.094 0.020 0.000 1.027 226 V CA -0.948 61.369 62.300 0.029 0.000 0.862 226 V CB 1.567 33.417 31.823 0.044 0.000 1.008 226 V HN 0.833 nan 8.190 nan 0.000 0.428 227 K N 2.866 123.274 120.400 0.013 0.000 2.118 227 K HA 0.686 4.995 4.320 -0.018 0.000 0.267 227 K C -0.518 176.087 176.600 0.008 0.000 0.991 227 K CA -0.662 55.631 56.287 0.010 0.000 0.916 227 K CB 1.787 34.291 32.500 0.007 0.000 1.041 227 K HN 0.626 nan 8.250 nan 0.000 0.455 228 E N 1.254 121.458 120.200 0.007 0.000 2.316 228 E HA 0.298 4.637 4.350 -0.018 0.000 0.254 228 E C 0.194 176.797 176.600 0.004 0.000 0.902 228 E CA 0.196 56.598 56.400 0.004 0.000 0.801 228 E CB 0.863 30.565 29.700 0.003 0.000 1.270 228 E HN 0.696 nan 8.360 nan 0.000 0.414 229 G N 3.586 112.387 108.800 0.003 0.000 2.602 229 G HA2 -0.429 3.520 3.960 -0.018 0.000 0.310 229 G HA3 -0.429 3.520 3.960 -0.018 0.000 0.310 229 G C 1.029 175.931 174.900 0.003 0.000 1.183 229 G CA 1.221 46.323 45.100 0.003 0.000 0.979 229 G HN 1.118 nan 8.290 nan 0.000 0.545 230 T N -1.174 113.382 114.554 0.004 0.000 3.086 230 T HA 0.542 4.881 4.350 -0.018 0.000 0.250 230 T C 0.791 175.495 174.700 0.006 0.000 1.074 230 T CA 0.882 62.984 62.100 0.004 0.000 0.988 230 T CB 0.213 69.083 68.868 0.003 0.000 0.988 230 T HN 0.922 nan 8.240 nan 0.000 0.530 231 V N 2.903 122.821 119.914 0.008 0.000 2.567 231 V HA 0.625 4.734 4.120 -0.018 0.000 0.289 231 V C 0.533 176.633 176.094 0.011 0.000 1.049 231 V CA -0.467 61.839 62.300 0.011 0.000 0.969 231 V CB 1.239 33.071 31.823 0.016 0.000 0.995 231 V HN 0.657 nan 8.190 nan 0.000 0.471 232 T N 3.935 118.495 114.554 0.010 0.000 2.879 232 T HA 0.678 5.017 4.350 -0.018 0.000 0.290 232 T C -1.066 173.641 174.700 0.011 0.000 0.993 232 T CA -0.603 61.502 62.100 0.009 0.000 0.975 232 T CB 1.331 70.200 68.868 0.002 0.000 0.981 232 T HN 0.681 nan 8.240 nan 0.000 0.439 233 L N 2.711 123.945 121.223 0.019 0.000 2.334 233 L HA 0.889 5.218 4.340 -0.018 0.000 0.276 233 L C -0.802 176.067 176.870 -0.001 0.000 1.014 233 L CA -0.367 54.486 54.840 0.022 0.000 0.815 233 L CB 2.025 44.123 42.059 0.064 0.000 1.268 233 L HN 0.749 nan 8.230 nan 0.000 0.428 234 S N 3.533 119.206 115.700 -0.046 0.000 2.605 234 S HA 0.390 4.849 4.470 -0.018 0.000 0.308 234 S C -0.946 173.562 174.600 -0.153 0.000 1.113 234 S CA -0.680 57.474 58.200 -0.077 0.000 1.049 234 S CB 1.362 64.510 63.200 -0.087 0.000 1.001 234 S HN 0.600 nan 8.310 nan 0.000 0.480 235 K N 3.356 123.679 120.400 -0.129 0.000 2.281 235 K HA 0.274 4.583 4.320 -0.018 0.000 0.272 235 K C -0.954 175.540 176.600 -0.176 0.000 1.048 235 K CA -0.525 55.637 56.287 -0.210 0.000 0.898 235 K CB 0.272 32.719 32.500 -0.088 0.000 1.128 235 K HN 0.471 nan 8.250 nan 0.000 0.460 236 N N 4.837 123.389 118.700 -0.246 0.000 2.426 236 N HA 0.330 5.059 4.740 -0.018 0.000 0.275 236 N C -0.740 174.684 175.510 -0.142 0.000 1.019 236 N CA -0.257 52.689 53.050 -0.172 0.000 0.941 236 N CB 1.206 39.575 38.487 -0.197 0.000 1.123 236 N HN 0.483 nan 8.380 nan 0.000 0.486 237 I N 1.016 121.545 120.570 -0.068 0.000 2.418 237 I HA 0.198 4.357 4.170 -0.018 0.000 0.287 237 I C 0.586 176.694 176.117 -0.014 0.000 1.008 237 I CA -0.604 60.678 61.300 -0.031 0.000 1.104 237 I CB 1.484 39.490 38.000 0.010 0.000 1.264 237 I HN 0.397 nan 8.210 nan 0.000 0.438 238 S N 4.928 120.617 115.700 -0.019 0.000 2.693 238 S HA 0.386 4.845 4.470 -0.018 0.000 0.276 238 S C 0.998 175.591 174.600 -0.011 0.000 1.192 238 S CA -0.716 57.472 58.200 -0.019 0.000 0.994 238 S CB 1.610 64.797 63.200 -0.022 0.000 1.012 238 S HN 0.511 nan 8.310 nan 0.000 0.550 239 K N 0.846 121.232 120.400 -0.022 0.000 2.209 239 K HA -0.028 4.281 4.320 -0.018 0.000 0.204 239 K C 1.998 178.591 176.600 -0.011 0.000 1.048 239 K CA 1.228 57.499 56.287 -0.027 0.000 0.940 239 K CB -1.029 31.446 32.500 -0.041 0.000 0.729 239 K HN 0.705 nan 8.250 nan 0.000 0.451 240 S N -0.899 114.798 115.700 -0.005 0.000 2.474 240 S HA 0.007 4.466 4.470 -0.018 0.000 0.235 240 S C 1.363 175.971 174.600 0.012 0.000 0.997 240 S CA 0.926 59.128 58.200 0.004 0.000 0.949 240 S CB 0.099 63.302 63.200 0.005 0.000 0.766 240 S HN 0.515 nan 8.310 nan 0.000 0.517 241 G N 1.291 110.100 108.800 0.015 0.000 2.179 241 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.220 241 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.220 241 G C -0.170 174.746 174.900 0.027 0.000 0.990 241 G CA -0.020 45.095 45.100 0.025 0.000 0.646 241 G HN 0.527 nan 8.290 nan 0.000 0.517 242 E N 1.027 121.238 120.200 0.019 0.000 2.223 242 E HA 0.451 4.790 4.350 -0.018 0.000 0.282 242 E C 0.175 176.777 176.600 0.003 0.000 1.046 242 E CA -0.482 55.934 56.400 0.027 0.000 0.857 242 E CB 0.882 30.599 29.700 0.028 0.000 1.055 242 E HN 0.123 nan 8.360 nan 0.000 0.409 243 V N 4.670 124.597 119.914 0.022 0.000 2.432 243 V HA 0.172 4.281 4.120 -0.018 0.000 0.271 243 V C 0.238 176.253 176.094 -0.131 0.000 1.046 243 V CA -0.285 61.982 62.300 -0.055 0.000 0.945 243 V CB 0.833 32.653 31.823 -0.005 0.000 0.992 243 V HN 0.701 nan 8.190 nan 0.000 0.471 244 S N 4.475 119.918 115.700 -0.427 0.000 2.542 244 S HA 0.864 5.323 4.470 -0.018 0.000 0.293 244 S C -1.018 172.828 174.600 -1.256 0.000 1.089 244 S CA -0.723 56.896 58.200 -0.967 0.000 0.961 244 S CB 2.108 64.967 63.200 -0.569 0.000 1.062 244 S HN 0.374 nan 8.310 nan 0.000 0.483 245 V N 2.622 121.343 119.914 -1.989 0.000 2.656 245 V HA 0.664 4.773 4.120 -0.018 0.000 0.307 245 V C -0.461 175.261 176.094 -0.621 0.000 1.051 245 V CA -0.681 60.950 62.300 -1.115 0.000 0.893 245 V CB 1.582 32.756 31.823 -1.081 0.000 0.999 245 V HN 1.095 nan 8.190 nan 0.000 0.426 246 E N 4.330 124.344 120.200 -0.310 0.000 2.369 246 E HA 0.838 5.177 4.350 -0.018 0.000 0.270 246 E C -1.451 175.118 176.600 -0.052 0.000 0.909 246 E CA -0.967 55.353 56.400 -0.133 0.000 0.775 246 E CB 3.172 32.797 29.700 -0.126 0.000 1.270 246 E HN 0.496 nan 8.360 nan 0.000 0.445 247 L N 1.295 122.517 121.223 -0.002 0.000 2.401 247 L HA 0.590 4.919 4.340 -0.018 0.000 0.266 247 L C -1.821 175.055 176.870 0.010 0.000 0.991 247 L CA -0.565 54.285 54.840 0.017 0.000 0.818 247 L CB 2.050 44.139 42.059 0.049 0.000 1.321 247 L HN 0.700 nan 8.230 nan 0.000 0.413 248 N N 2.335 121.040 118.700 0.007 0.000 2.519 248 N HA 0.282 5.012 4.740 -0.018 0.000 0.286 248 N C -1.951 173.563 175.510 0.007 0.000 1.079 248 N CA -0.643 52.410 53.050 0.005 0.000 0.878 248 N CB 1.404 39.889 38.487 -0.003 0.000 1.375 248 N HN 0.478 nan 8.380 nan 0.000 0.514 249 D N 0.770 121.176 120.400 0.009 0.000 2.233 249 D HA 0.186 4.815 4.640 -0.018 0.000 0.240 249 D C 0.459 176.762 176.300 0.005 0.000 1.074 249 D CA -0.327 53.678 54.000 0.008 0.000 0.838 249 D CB 1.155 41.961 40.800 0.010 0.000 1.124 249 D HN 0.551 nan 8.370 nan 0.000 0.475 250 T N -0.047 114.509 114.554 0.004 0.000 3.186 250 T HA 0.102 4.441 4.350 -0.018 0.000 0.257 250 T C 0.365 175.066 174.700 0.002 0.000 1.029 250 T CA -0.705 61.396 62.100 0.002 0.000 0.916 250 T CB -0.144 68.724 68.868 0.001 0.000 1.041 250 T HN 0.393 nan 8.240 nan 0.000 0.562 251 D N 1.567 121.968 120.400 0.003 0.000 2.253 251 D HA 0.259 4.888 4.640 -0.018 0.000 0.249 251 D C -0.441 175.860 176.300 0.002 0.000 1.049 251 D CA -0.564 53.438 54.000 0.002 0.000 0.929 251 D CB 1.816 42.618 40.800 0.002 0.000 1.176 251 D HN 0.241 nan 8.370 nan 0.000 0.437 252 S N 0.218 115.918 115.700 0.001 0.000 2.520 252 S HA 0.509 4.968 4.470 -0.018 0.000 0.324 252 S C -0.543 174.057 174.600 0.000 0.000 1.069 252 S CA -0.734 57.467 58.200 0.000 0.000 1.121 252 S CB 0.269 63.469 63.200 0.000 0.000 0.971 252 S HN 0.642 nan 8.310 nan 0.000 0.463 253 S N 2.351 118.051 115.700 0.000 0.000 2.467 253 S HA 0.471 4.930 4.470 -0.018 0.000 0.320 253 S C 0.652 175.251 174.600 -0.001 0.000 0.940 253 S CA -0.151 58.048 58.200 -0.000 0.000 0.896 253 S CB 0.243 63.443 63.200 0.000 0.000 1.172 253 S HN 1.407 nan 8.310 nan 0.000 0.450 254 A N 4.349 127.168 122.820 -0.002 0.000 1.948 254 A HA 0.155 4.464 4.320 -0.018 0.000 0.220 254 A C 2.315 179.897 177.584 -0.003 0.000 1.177 254 A CA 2.241 54.276 52.037 -0.003 0.000 0.636 254 A CB -1.184 17.813 19.000 -0.004 0.000 0.815 254 A HN 1.743 nan 8.150 nan 0.000 0.449 255 A N -0.990 121.829 122.820 -0.002 0.000 2.015 255 A HA 0.008 4.317 4.320 -0.018 0.000 0.219 255 A C 2.254 179.837 177.584 -0.001 0.000 1.163 255 A CA 2.443 54.479 52.037 -0.002 0.000 0.646 255 A CB -0.666 18.333 19.000 -0.001 0.000 0.806 255 A HN 0.745 nan 8.150 nan 0.000 0.448 256 T N -3.160 111.395 114.554 0.000 0.000 3.182 256 T HA 0.174 4.513 4.350 -0.018 0.000 0.244 256 T C 0.831 175.532 174.700 0.003 0.000 0.981 256 T CA 0.373 62.474 62.100 0.002 0.000 1.182 256 T CB -0.556 68.313 68.868 0.002 0.000 1.043 256 T HN 0.281 nan 8.240 nan 0.000 0.424 257 K N 2.692 123.093 120.400 0.003 0.000 2.476 257 K HA -0.065 4.244 4.320 -0.018 0.000 0.273 257 K C -1.068 175.535 176.600 0.005 0.000 1.056 257 K CA 0.412 56.702 56.287 0.004 0.000 1.150 257 K CB 0.135 32.636 32.500 0.002 0.000 0.838 257 K HN 0.139 nan 8.250 nan 0.000 0.486 258 K N 3.063 123.469 120.400 0.010 0.000 2.201 258 K HA 0.198 4.507 4.320 -0.018 0.000 0.278 258 K C -0.256 176.354 176.600 0.016 0.000 1.027 258 K CA -0.395 55.900 56.287 0.014 0.000 0.909 258 K CB 1.773 34.286 32.500 0.021 0.000 1.062 258 K HN 0.736 nan 8.250 nan 0.000 0.465 259 T N -1.322 113.242 114.554 0.016 0.000 2.910 259 T HA 0.885 5.225 4.350 -0.018 0.000 0.287 259 T C -0.809 173.912 174.700 0.035 0.000 1.050 259 T CA -1.175 60.938 62.100 0.021 0.000 1.011 259 T CB 1.895 70.770 68.868 0.013 0.000 1.195 259 T HN 0.464 nan 8.240 nan 0.000 0.540 260 A N 0.102 122.950 122.820 0.048 0.000 2.488 260 A HA 0.833 5.142 4.320 -0.018 0.000 0.295 260 A C -0.644 176.996 177.584 0.093 0.000 1.045 260 A CA -0.664 51.421 52.037 0.079 0.000 0.703 260 A CB 1.093 20.153 19.000 0.099 0.000 1.271 260 A HN 1.539 nan 8.150 nan 0.000 0.400 261 A N 2.159 125.044 122.820 0.108 0.000 2.337 261 A HA 0.738 5.047 4.320 -0.018 0.000 0.329 261 A C -0.686 177.019 177.584 0.202 0.000 1.146 261 A CA -0.454 51.657 52.037 0.124 0.000 0.800 261 A CB 0.876 19.917 19.000 0.070 0.000 1.220 261 A HN 1.319 nan 8.150 nan 0.000 0.472 262 W N 3.684 124.989 121.300 0.009 0.000 2.469 262 W HA 0.395 5.056 4.660 0.000 0.000 0.320 262 W C -1.098 175.427 176.519 0.011 0.000 1.086 262 W CA -0.569 56.779 57.345 0.004 0.000 1.211 262 W CB 1.366 30.812 29.460 -0.024 0.000 1.298 262 W HN 0.710 nan 8.180 nan 0.000 0.525 263 N N 2.970 121.250 118.700 -0.699 0.000 2.476 263 N HA 0.057 4.786 4.740 -0.018 0.000 0.257 263 N C 0.704 175.652 175.510 -0.938 0.000 0.970 263 N CA 0.106 52.815 53.050 -0.569 0.000 0.938 263 N CB 1.658 39.938 38.487 -0.346 0.000 1.144 263 N HN 0.420 nan 8.380 nan 0.000 0.500 264 S N 1.733 117.120 115.700 -0.521 0.000 2.436 264 S HA -0.003 4.456 4.470 -0.018 0.000 0.228 264 S C 1.898 176.420 174.600 -0.130 0.000 1.014 264 S CA 0.797 58.888 58.200 -0.182 0.000 0.950 264 S CB -0.394 62.921 63.200 0.191 0.000 0.784 264 S HN 0.520 nan 8.310 nan 0.000 0.504 265 G N 2.423 111.145 108.800 -0.130 0.000 2.480 265 G HA2 -0.196 3.753 3.960 -0.018 0.000 0.216 265 G HA3 -0.196 3.753 3.960 -0.018 0.000 0.216 265 G C 1.495 176.329 174.900 -0.109 0.000 1.200 265 G CA 1.577 46.625 45.100 -0.087 0.000 0.782 265 G HN 0.728 nan 8.290 nan 0.000 0.554 266 T N -2.685 111.765 114.554 -0.173 0.000 3.186 266 T HA 0.397 4.736 4.350 -0.018 0.000 0.257 266 T C 0.964 175.539 174.700 -0.208 0.000 1.029 266 T CA 0.708 62.720 62.100 -0.148 0.000 0.916 266 T CB 0.096 68.892 68.868 -0.121 0.000 1.041 266 T HN 0.217 nan 8.240 nan 0.000 0.562 267 S N 0.859 116.354 115.700 -0.342 0.000 3.549 267 S HA -0.151 4.308 4.470 -0.018 0.000 0.366 267 S C 0.348 174.694 174.600 -0.424 0.000 1.012 267 S CA 1.052 59.023 58.200 -0.383 0.000 1.141 267 S CB -2.009 61.224 63.200 0.054 0.000 0.910 267 S HN 1.021 nan 8.310 nan 0.000 0.471 268 T N 0.520 114.668 114.554 -0.678 0.000 2.841 268 T HA 0.613 4.952 4.350 -0.018 0.000 0.285 268 T C -0.636 173.962 174.700 -0.170 0.000 0.991 268 T CA -0.800 61.167 62.100 -0.222 0.000 0.966 268 T CB 1.035 69.850 68.868 -0.089 0.000 0.962 268 T HN 0.226 nan 8.240 nan 0.000 0.438 269 L N 5.167 126.553 121.223 0.271 0.000 2.265 269 L HA 0.552 4.881 4.340 -0.018 0.000 0.288 269 L C 0.153 177.161 176.870 0.230 0.000 1.058 269 L CA 0.318 55.380 54.840 0.370 0.000 0.809 269 L CB 1.167 43.543 42.059 0.529 0.000 1.179 269 L HN 0.735 nan 8.230 nan 0.000 0.429 270 T N 6.664 121.319 114.554 0.168 0.000 2.749 270 T HA 0.515 4.854 4.350 -0.018 0.000 0.287 270 T C 0.128 174.898 174.700 0.116 0.000 0.970 270 T CA -0.203 61.990 62.100 0.154 0.000 0.980 270 T CB 0.291 69.229 68.868 0.116 0.000 0.924 270 T HN 0.362 nan 8.240 nan 0.000 0.456 271 I N 3.230 123.870 120.570 0.115 0.000 2.365 271 I HA 0.309 4.468 4.170 -0.018 0.000 0.291 271 I C 0.503 176.623 176.117 0.004 0.000 1.004 271 I CA -0.520 60.822 61.300 0.070 0.000 1.311 271 I CB 1.257 39.308 38.000 0.085 0.000 1.401 271 I HN 0.441 nan 8.210 nan 0.000 0.491 272 T N 5.719 120.266 114.554 -0.011 0.000 2.807 272 T HA 0.537 4.876 4.350 -0.018 0.000 0.279 272 T C -0.332 174.355 174.700 -0.021 0.000 0.993 272 T CA -0.426 61.647 62.100 -0.045 0.000 0.970 272 T CB 2.063 70.900 68.868 -0.052 0.000 0.950 272 T HN 0.234 nan 8.240 nan 0.000 0.441 273 V N 4.147 124.046 119.914 -0.026 0.000 2.588 273 V HA 0.479 4.588 4.120 -0.018 0.000 0.304 273 V C 0.489 176.571 176.094 -0.020 0.000 1.042 273 V CA -0.982 61.310 62.300 -0.014 0.000 0.877 273 V CB 1.643 33.464 31.823 -0.004 0.000 0.996 273 V HN 0.997 nan 8.190 nan 0.000 0.425 274 N N 3.197 121.888 118.700 -0.015 0.000 2.727 274 N HA -0.225 4.504 4.740 -0.018 0.000 0.249 274 N C 0.620 176.116 175.510 -0.023 0.000 1.048 274 N CA 1.135 54.176 53.050 -0.015 0.000 0.714 274 N CB -0.780 37.700 38.487 -0.012 0.000 0.959 274 N HN 1.093 nan 8.380 nan 0.000 0.544 275 S N -2.735 112.948 115.700 -0.028 0.000 3.476 275 S HA -0.248 4.211 4.470 -0.018 0.000 0.309 275 S C -0.061 174.507 174.600 -0.054 0.000 1.222 275 S CA 1.434 59.612 58.200 -0.036 0.000 0.922 275 S CB -1.080 62.104 63.200 -0.026 0.000 1.023 275 S HN 0.699 nan 8.310 nan 0.000 0.591 276 K N 0.863 121.223 120.400 -0.067 0.000 2.427 276 K HA 0.336 4.645 4.320 -0.018 0.000 0.252 276 K C -0.544 175.958 176.600 -0.163 0.000 0.931 276 K CA -1.015 55.211 56.287 -0.101 0.000 0.793 276 K CB 1.145 33.605 32.500 -0.066 0.000 1.211 276 K HN -0.061 nan 8.250 nan 0.000 0.426 277 K N 2.361 122.569 120.400 -0.321 0.000 2.412 277 K HA -0.007 4.302 4.320 -0.018 0.000 0.284 277 K C 1.004 177.375 176.600 -0.382 0.000 1.046 277 K CA 0.283 56.230 56.287 -0.566 0.000 0.999 277 K CB 0.686 32.339 32.500 -1.411 0.000 0.941 277 K HN 0.808 nan 8.250 nan 0.000 0.474 278 T N 0.248 114.748 114.554 -0.091 0.000 3.033 278 T HA 0.008 4.347 4.350 -0.018 0.000 0.248 278 T C 0.316 175.189 174.700 0.287 0.000 1.040 278 T CA 0.164 62.318 62.100 0.091 0.000 1.133 278 T CB 0.072 68.972 68.868 0.053 0.000 0.895 278 T HN 0.658 nan 8.240 nan 0.000 0.465 279 K N 0.373 120.974 120.400 0.335 0.000 2.589 279 K HA 0.448 4.757 4.320 -0.018 0.000 0.265 279 K C -2.477 174.298 176.600 0.292 0.000 0.935 279 K CA -0.929 55.536 56.287 0.296 0.000 0.850 279 K CB 1.041 33.622 32.500 0.134 0.000 1.372 279 K HN -0.209 nan 8.250 nan 0.000 0.420 280 D N 2.378 122.895 120.400 0.196 0.000 2.304 280 D HA 0.289 4.918 4.640 -0.018 0.000 0.250 280 D C -0.391 175.964 176.300 0.090 0.000 1.107 280 D CA -0.147 53.937 54.000 0.140 0.000 0.885 280 D CB 1.039 41.868 40.800 0.048 0.000 1.192 280 D HN 0.382 nan 8.370 nan 0.000 0.436 281 L N 2.228 123.536 121.223 0.141 0.000 2.277 281 L HA 0.343 4.672 4.340 -0.018 0.000 0.284 281 L C -0.354 176.593 176.870 0.129 0.000 1.028 281 L CA -0.942 53.950 54.840 0.087 0.000 0.835 281 L CB 1.285 43.450 42.059 0.176 0.000 1.215 281 L HN -0.038 nan 8.230 nan 0.000 0.425 282 V N 3.488 123.398 119.914 -0.006 0.000 2.465 282 V HA 0.329 4.438 4.120 -0.018 0.000 0.279 282 V C -0.274 175.830 176.094 0.017 0.000 1.045 282 V CA -0.198 62.146 62.300 0.073 0.000 0.938 282 V CB 1.322 33.151 31.823 0.011 0.000 0.986 282 V HN 0.330 nan 8.190 nan 0.000 0.467 283 F N 2.542 122.559 119.950 0.113 0.000 2.402 283 F HA 0.499 5.018 4.527 -0.013 0.000 0.355 283 F C 0.857 176.720 175.800 0.104 0.000 1.123 283 F CA -0.640 57.448 58.000 0.146 0.000 1.021 283 F CB 1.465 40.610 39.000 0.241 0.000 1.160 283 F HN 0.480 nan 8.300 nan 0.000 0.451 284 T N 1.188 115.851 114.554 0.183 0.000 2.918 284 T HA 0.280 4.619 4.350 -0.018 0.000 0.283 284 T C 1.295 176.060 174.700 0.108 0.000 1.001 284 T CA -1.005 61.161 62.100 0.110 0.000 1.041 284 T CB 1.674 70.576 68.868 0.055 0.000 1.028 284 T HN 0.499 nan 8.240 nan 0.000 0.511 285 K N 1.094 121.540 120.400 0.077 0.000 2.000 285 K HA -0.207 4.102 4.320 -0.018 0.000 0.218 285 K C 1.768 178.398 176.600 0.051 0.000 1.053 285 K CA 1.919 58.243 56.287 0.061 0.000 0.946 285 K CB -0.325 32.200 32.500 0.041 0.000 0.723 285 K HN 0.614 nan 8.250 nan 0.000 0.446 286 E N 0.833 121.055 120.200 0.038 0.000 2.504 286 E HA -0.160 4.179 4.350 -0.018 0.000 0.206 286 E C -0.461 176.156 176.600 0.028 0.000 1.109 286 E CA 0.723 57.138 56.400 0.026 0.000 0.906 286 E CB -0.843 28.867 29.700 0.017 0.000 0.843 286 E HN 0.374 nan 8.360 nan 0.000 0.584 287 N N -0.650 118.080 118.700 0.051 0.000 2.754 287 N HA -0.181 4.548 4.740 -0.018 0.000 0.248 287 N C -0.692 174.844 175.510 0.043 0.000 1.093 287 N CA 0.773 53.857 53.050 0.056 0.000 0.699 287 N CB -1.385 37.114 38.487 0.020 0.000 1.016 287 N HN 0.430 nan 8.380 nan 0.000 0.552 288 T N -2.531 112.058 114.554 0.058 0.000 2.905 288 T HA 0.838 5.177 4.350 -0.018 0.000 0.283 288 T C -0.060 174.649 174.700 0.016 0.000 1.031 288 T CA -0.850 61.286 62.100 0.061 0.000 1.002 288 T CB 2.229 71.121 68.868 0.039 0.000 1.200 288 T HN 0.126 nan 8.240 nan 0.000 0.560 289 I N 1.339 121.884 120.570 -0.042 0.000 2.545 289 I HA 0.512 4.671 4.170 -0.018 0.000 0.292 289 I C 0.230 176.235 176.117 -0.186 0.000 1.040 289 I CA -0.862 60.270 61.300 -0.280 0.000 1.068 289 I CB 2.550 40.316 38.000 -0.390 0.000 1.251 289 I HN 1.030 nan 8.210 nan 0.000 0.424 290 T N 2.668 117.110 114.554 -0.187 0.000 2.940 290 T HA 0.856 5.195 4.350 -0.018 0.000 0.288 290 T C -0.691 173.940 174.700 -0.116 0.000 1.045 290 T CA -0.682 61.348 62.100 -0.116 0.000 1.018 290 T CB 2.123 70.946 68.868 -0.075 0.000 1.151 290 T HN 0.259 nan 8.240 nan 0.000 0.529 291 V N 1.858 121.723 119.914 -0.082 0.000 2.925 291 V HA 0.739 4.848 4.120 -0.018 0.000 0.311 291 V C -1.105 174.954 176.094 -0.058 0.000 1.104 291 V CA -0.950 61.314 62.300 -0.060 0.000 0.954 291 V CB 1.784 33.577 31.823 -0.050 0.000 1.022 291 V HN 1.227 nan 8.190 nan 0.000 0.427 292 Q N 2.263 122.028 119.800 -0.060 0.000 2.438 292 Q HA 0.599 4.928 4.340 -0.018 0.000 0.272 292 Q C -1.883 174.059 176.000 -0.097 0.000 0.994 292 Q CA -1.098 54.654 55.803 -0.085 0.000 0.887 292 Q CB 2.199 30.868 28.738 -0.115 0.000 1.432 292 Q HN 0.538 nan 8.270 nan 0.000 0.392 293 Q N 1.331 121.084 119.800 -0.078 0.000 2.205 293 Q HA 0.392 4.721 4.340 -0.018 0.000 0.249 293 Q C -0.893 175.062 176.000 -0.076 0.000 0.948 293 Q CA -0.424 55.375 55.803 -0.007 0.000 0.895 293 Q CB 0.939 29.691 28.738 0.022 0.000 1.249 293 Q HN 0.616 nan 8.270 nan 0.000 0.458 294 Y N 0.591 120.890 120.300 -0.001 0.000 2.334 294 Y HA 0.035 4.573 4.550 -0.019 0.000 0.325 294 Y C 0.937 176.835 175.900 -0.002 0.000 1.308 294 Y CA -0.593 57.506 58.100 -0.002 0.000 1.389 294 Y CB 0.379 38.839 38.460 0.000 0.000 1.328 294 Y HN 0.624 nan 8.280 nan 0.000 0.532 295 D N -1.117 119.381 120.400 0.164 0.000 2.312 295 D HA -0.041 4.588 4.640 -0.018 0.000 0.244 295 D C 0.931 177.283 176.300 0.088 0.000 1.328 295 D CA 0.248 54.306 54.000 0.095 0.000 0.965 295 D CB 0.050 40.893 40.800 0.072 0.000 1.140 295 D HN 0.418 nan 8.370 nan 0.000 0.523 296 S N -0.752 114.979 115.700 0.052 0.000 2.382 296 S HA -0.138 4.321 4.470 -0.018 0.000 0.228 296 S C 1.342 175.958 174.600 0.027 0.000 1.027 296 S CA 0.959 59.179 58.200 0.035 0.000 0.991 296 S CB -0.447 62.766 63.200 0.022 0.000 0.823 296 S HN 0.451 nan 8.310 nan 0.000 0.469 297 N N 0.818 119.535 118.700 0.029 0.000 2.461 297 N HA 0.116 4.845 4.740 -0.018 0.000 0.188 297 N C 1.073 176.577 175.510 -0.010 0.000 1.134 297 N CA 0.667 53.723 53.050 0.011 0.000 0.878 297 N CB -0.215 38.281 38.487 0.015 0.000 0.972 297 N HN 0.487 nan 8.380 nan 0.000 0.456 298 G N 0.470 109.268 108.800 -0.004 0.000 2.273 298 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.280 298 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.280 298 G C 0.915 175.751 174.900 -0.106 0.000 1.047 298 G CA 1.310 46.327 45.100 -0.138 0.000 0.869 298 G HN 0.481 nan 8.290 nan 0.000 0.502 299 T N -3.091 111.518 114.554 0.090 0.000 3.391 299 T HA 0.377 4.717 4.350 -0.018 0.000 0.233 299 T C 1.076 175.935 174.700 0.265 0.000 0.960 299 T CA 0.808 62.980 62.100 0.119 0.000 1.342 299 T CB 0.619 69.525 68.868 0.064 0.000 1.124 299 T HN 0.363 nan 8.240 nan 0.000 0.396 300 K N 0.952 121.474 120.400 0.203 0.000 2.118 300 K HA 0.607 4.916 4.320 -0.018 0.000 0.264 300 K C -0.609 176.017 176.600 0.043 0.000 1.000 300 K CA -0.454 55.907 56.287 0.122 0.000 0.929 300 K CB 0.935 33.463 32.500 0.047 0.000 1.021 300 K HN 0.240 nan 8.250 nan 0.000 0.463 301 L N 2.037 123.140 121.223 -0.201 0.000 2.395 301 L HA 0.205 4.534 4.340 -0.018 0.000 0.269 301 L C 0.386 177.145 176.870 -0.184 0.000 1.133 301 L CA 0.044 54.637 54.840 -0.412 0.000 0.812 301 L CB 0.735 42.532 42.059 -0.437 0.000 1.125 301 L HN 0.567 nan 8.230 nan 0.000 0.452 302 E N 0.583 120.691 120.200 -0.154 0.000 2.263 302 E HA 0.484 4.823 4.350 -0.018 0.000 0.264 302 E C 0.351 176.907 176.600 -0.074 0.000 0.923 302 E CA -0.034 56.319 56.400 -0.079 0.000 0.802 302 E CB 1.910 31.587 29.700 -0.039 0.000 1.228 302 E HN 0.739 nan 8.360 nan 0.000 0.417 303 G N 1.731 110.501 108.800 -0.051 0.000 2.646 303 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.324 303 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.324 303 G C -0.003 174.867 174.900 -0.049 0.000 1.195 303 G CA 0.441 45.515 45.100 -0.043 0.000 0.976 303 G HN 0.562 nan 8.290 nan 0.000 0.546 304 S N -0.921 114.749 115.700 -0.051 0.000 2.570 304 S HA 0.746 5.205 4.470 -0.018 0.000 0.270 304 S C 0.203 174.771 174.600 -0.053 0.000 1.149 304 S CA 0.297 58.468 58.200 -0.048 0.000 0.837 304 S CB 1.703 64.881 63.200 -0.036 0.000 1.124 304 S HN 1.906 nan 8.310 nan 0.000 0.465 305 A N 1.012 123.800 122.820 -0.052 0.000 2.287 305 A HA 0.787 5.096 4.320 -0.018 0.000 0.273 305 A C -0.748 176.809 177.584 -0.045 0.000 1.091 305 A CA -0.380 51.624 52.037 -0.055 0.000 0.817 305 A CB 0.348 19.315 19.000 -0.055 0.000 1.069 305 A HN 0.653 nan 8.150 nan 0.000 0.492 306 V N 1.284 121.169 119.914 -0.048 0.000 2.525 306 V HA 0.241 4.350 4.120 -0.018 0.000 0.299 306 V C 0.005 176.071 176.094 -0.048 0.000 1.034 306 V CA -0.595 61.680 62.300 -0.042 0.000 0.863 306 V CB 1.539 33.338 31.823 -0.041 0.000 0.999 306 V HN 1.034 nan 8.190 nan 0.000 0.423 307 E N 4.039 124.218 120.200 -0.036 0.000 2.366 307 E HA 0.214 4.553 4.350 -0.018 0.000 0.266 307 E C -0.585 175.992 176.600 -0.039 0.000 1.015 307 E CA -0.125 56.258 56.400 -0.029 0.000 0.906 307 E CB 0.670 30.367 29.700 -0.004 0.000 0.979 307 E HN 0.532 nan 8.360 nan 0.000 0.443 308 I N 4.411 124.942 120.570 -0.065 0.000 2.337 308 I HA -0.009 4.150 4.170 -0.018 0.000 0.291 308 I C 1.242 177.296 176.117 -0.104 0.000 1.046 308 I CA 0.219 61.438 61.300 -0.134 0.000 1.324 308 I CB 0.885 38.735 38.000 -0.250 0.000 1.409 308 I HN 0.581 nan 8.210 nan 0.000 0.494 309 T N 2.890 117.403 114.554 -0.068 0.000 3.215 309 T HA 0.307 4.646 4.350 -0.018 0.000 0.271 309 T C 0.181 174.895 174.700 0.023 0.000 1.012 309 T CA -0.350 61.796 62.100 0.077 0.000 0.899 309 T CB -0.058 68.858 68.868 0.080 0.000 1.089 309 T HN 0.311 nan 8.240 nan 0.000 0.552 310 K N 0.743 121.013 120.400 -0.216 0.000 2.542 310 K HA 0.348 4.657 4.320 -0.018 0.000 0.259 310 K C 0.061 176.478 176.600 -0.305 0.000 0.932 310 K CA -0.791 55.411 56.287 -0.142 0.000 0.820 310 K CB 2.092 34.547 32.500 -0.075 0.000 1.345 310 K HN 0.015 nan 8.250 nan 0.000 0.432 311 L N 1.861 122.985 121.223 -0.166 0.000 2.261 311 L HA -0.164 4.165 4.340 -0.018 0.000 0.216 311 L C 1.192 177.993 176.870 -0.116 0.000 1.114 311 L CA 2.059 56.814 54.840 -0.142 0.000 0.777 311 L CB -0.106 41.950 42.059 -0.005 0.000 0.910 311 L HN 0.580 nan 8.230 nan 0.000 0.440 312 D N -0.653 119.692 120.400 -0.091 0.000 2.162 312 D HA -0.149 4.481 4.640 -0.018 0.000 0.203 312 D C 1.955 178.203 176.300 -0.088 0.000 0.967 312 D CA 1.022 54.981 54.000 -0.069 0.000 0.840 312 D CB 0.165 40.938 40.800 -0.046 0.000 0.972 312 D HN 0.510 nan 8.370 nan 0.000 0.482 313 E N 0.502 120.628 120.200 -0.123 0.000 2.058 313 E HA -0.160 4.179 4.350 -0.018 0.000 0.194 313 E C 2.309 178.833 176.600 -0.127 0.000 0.997 313 E CA 0.791 57.117 56.400 -0.123 0.000 0.801 313 E CB -0.048 29.563 29.700 -0.149 0.000 0.746 313 E HN 0.311 nan 8.360 nan 0.000 0.450 314 I N 1.069 121.536 120.570 -0.172 0.000 2.142 314 I HA -0.292 3.867 4.170 -0.018 0.000 0.240 314 I C 2.283 178.363 176.117 -0.060 0.000 1.078 314 I CA 1.269 62.495 61.300 -0.123 0.000 1.343 314 I CB -0.310 37.608 38.000 -0.136 0.000 1.046 314 I HN -0.018 nan 8.210 nan 0.000 0.405 315 K N 0.724 121.091 120.400 -0.055 0.000 2.103 315 K HA -0.166 4.143 4.320 -0.018 0.000 0.207 315 K C 1.890 178.477 176.600 -0.022 0.000 1.048 315 K CA 1.536 57.806 56.287 -0.027 0.000 0.930 315 K CB -0.315 32.170 32.500 -0.025 0.000 0.716 315 K HN 0.290 nan 8.250 nan 0.000 0.444 316 N N 0.791 119.472 118.700 -0.032 0.000 2.309 316 N HA -0.089 4.640 4.740 -0.018 0.000 0.182 316 N C 1.549 177.048 175.510 -0.018 0.000 1.018 316 N CA 1.076 54.111 53.050 -0.024 0.000 0.876 316 N CB -0.193 38.276 38.487 -0.030 0.000 0.972 316 N HN 0.181 nan 8.380 nan 0.000 0.434 317 A N 0.614 123.420 122.820 -0.023 0.000 2.067 317 A HA 0.019 4.328 4.320 -0.018 0.000 0.219 317 A C 2.032 179.622 177.584 0.010 0.000 1.158 317 A CA 0.656 52.688 52.037 -0.009 0.000 0.661 317 A CB -0.432 18.557 19.000 -0.019 0.000 0.801 317 A HN 0.226 nan 8.150 nan 0.000 0.452 318 L N -0.991 120.238 121.223 0.009 0.000 2.554 318 L HA 0.050 4.379 4.340 -0.018 0.000 0.226 318 L C 1.213 178.092 176.870 0.015 0.000 1.137 318 L CA 0.184 55.036 54.840 0.020 0.000 0.863 318 L CB -0.337 41.734 42.059 0.020 0.000 0.985 318 L HN 0.252 nan 8.230 nan 0.000 0.451 319 K N 0.000 120.405 120.400 0.008 0.000 2.780 319 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 319 K CA 0.000 56.291 56.287 0.006 0.000 0.838 319 K CB 0.000 32.501 32.500 0.001 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543