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 3ktd_1_C DATA FIRST_RESID 5 DATA SEQUENCE DISRPVCILG LGLIGGSLLR DLHAANHSVF GYNRSRSGAK SAVDEGFDVS DATA SEQUENCE ADLEATLQRA AAEDALIVLA VPXTAIDSLL DAVHTHAPNN GFTDVVSVKT DATA SEQUENCE AVYDAVKARN XQHRYVGSHP XAGTANXGWS ASXDGLFKRA VWVVTFDQLF DATA SEQUENCE DGTDINSTWI SIWKDVVQXA LAVGAEVVPS RVGPHDAAAA RVSHLTHILA DATA SEQUENCE ETLAIVGDNG GALSLSLAAG SYRDSTRVAG TDPGLVRAXC ESNAGPLVKA DATA SEQUENCE LDEALAILHE AREGLTAEQP NIEQLADNGY RSRIRYEARX XXXXXXXXXX DATA SEQUENCE XXXXXXRPVL RLHPGTPNWE KQLIHAETLG ARIEVF 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.285 176.300 -0.025 0.000 2.045 5 D CA 0.000 54.054 54.000 0.090 0.000 0.868 5 D CB 0.000 40.826 40.800 0.044 0.000 0.688 6 I N 2.059 122.595 120.570 -0.056 0.000 2.336 6 I HA 0.246 4.416 4.170 0.000 0.000 0.292 6 I C 1.517 177.605 176.117 -0.049 0.000 0.991 6 I CA -0.510 60.710 61.300 -0.133 0.000 1.227 6 I CB 1.927 39.773 38.000 -0.258 0.000 1.366 6 I HN 0.334 nan 8.210 nan 0.000 0.466 7 S N 6.272 121.938 115.700 -0.057 0.000 2.402 7 S HA 0.055 4.525 4.470 0.000 0.000 0.229 7 S C 0.954 175.549 174.600 -0.009 0.000 1.021 7 S CA 0.864 59.049 58.200 -0.025 0.000 0.974 7 S CB 0.169 63.350 63.200 -0.032 0.000 0.800 7 S HN 0.631 nan 8.310 nan 0.000 0.484 8 R N 0.816 121.302 120.500 -0.023 0.000 2.873 8 R HA 0.577 4.917 4.340 0.000 0.000 0.264 8 R C -2.968 173.339 176.300 0.012 0.000 1.026 8 R CA -2.462 53.640 56.100 0.004 0.000 1.002 8 R CB 0.704 31.002 30.300 -0.003 0.000 1.174 8 R HN 0.150 nan 8.270 nan 0.000 0.488 9 P HA 0.093 nan 4.420 nan 0.000 0.275 9 P C -0.795 176.505 177.300 0.001 0.000 1.227 9 P CA -0.425 62.727 63.100 0.087 0.000 0.781 9 P CB 0.718 32.546 31.700 0.213 0.000 0.906 10 V N 2.846 122.727 119.914 -0.055 0.000 2.461 10 V HA 0.161 4.281 4.120 0.000 0.000 0.275 10 V C 0.400 176.265 176.094 -0.383 0.000 1.047 10 V CA -0.192 62.015 62.300 -0.154 0.000 0.955 10 V CB 1.107 32.859 31.823 -0.118 0.000 0.988 10 V HN 0.714 nan 8.190 nan 0.000 0.471 11 C N 7.832 126.867 119.300 -0.442 0.000 2.258 11 C HA 0.578 5.038 4.460 0.000 0.000 0.321 11 C C -0.009 174.810 174.990 -0.285 0.000 1.168 11 C CA -0.704 57.887 59.018 -0.712 0.000 1.531 11 C CB -1.379 25.980 27.740 -0.634 0.000 2.095 11 C HN 0.797 nan 8.230 nan 0.000 0.449 12 I N 6.760 127.210 120.570 -0.200 0.000 2.325 12 I HA 0.279 4.449 4.170 0.000 0.000 0.291 12 I C -0.624 175.527 176.117 0.056 0.000 1.019 12 I CA -0.304 60.984 61.300 -0.021 0.000 1.302 12 I CB 0.969 38.987 38.000 0.030 0.000 1.401 12 I HN 0.348 nan 8.210 nan 0.000 0.485 13 L N 6.314 127.601 121.223 0.108 0.000 2.255 13 L HA 0.622 4.962 4.340 0.000 0.000 0.289 13 L C 0.503 177.500 176.870 0.211 0.000 1.046 13 L CA -0.252 54.714 54.840 0.210 0.000 0.816 13 L CB 0.619 42.775 42.059 0.161 0.000 1.197 13 L HN 0.826 nan 8.230 nan 0.000 0.427 14 G N 3.958 112.880 108.800 0.204 0.000 3.402 14 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 14 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 14 G C -0.668 174.291 174.900 0.099 0.000 0.983 14 G CA -0.903 44.258 45.100 0.102 0.000 0.821 14 G HN 0.487 nan 8.290 nan 0.000 0.500 15 L N 3.416 124.691 121.223 0.086 0.000 2.709 15 L HA 0.514 4.854 4.340 0.000 0.000 0.236 15 L C 1.441 178.450 176.870 0.232 0.000 1.266 15 L CA -0.040 54.920 54.840 0.199 0.000 0.987 15 L CB 0.312 42.522 42.059 0.252 0.000 1.306 15 L HN 0.785 nan 8.230 nan 0.000 0.467 16 G N -0.045 108.835 108.800 0.133 0.000 2.829 16 G HA2 0.161 4.121 3.960 0.000 0.000 0.173 16 G HA3 0.161 4.121 3.960 0.000 0.000 0.173 16 G C 0.707 175.622 174.900 0.025 0.000 1.476 16 G CA -0.407 44.740 45.100 0.078 0.000 1.072 16 G HN 0.228 nan 8.290 nan 0.000 0.577 17 L N -0.195 121.025 121.223 -0.005 0.000 2.017 17 L HA -0.018 4.322 4.340 0.000 0.000 0.208 17 L C 2.549 179.409 176.870 -0.017 0.000 1.073 17 L CA 1.480 56.290 54.840 -0.051 0.000 0.745 17 L CB -0.353 41.672 42.059 -0.058 0.000 0.894 17 L HN 0.343 nan 8.230 nan 0.000 0.432 18 I N -0.506 120.096 120.570 0.054 0.000 2.201 18 I HA -0.063 4.107 4.170 0.000 0.000 0.233 18 I C 2.628 178.897 176.117 0.253 0.000 1.067 18 I CA 1.423 62.828 61.300 0.174 0.000 1.354 18 I CB -2.250 35.833 38.000 0.139 0.000 1.108 18 I HN 0.307 nan 8.210 nan 0.000 0.411 19 G N 0.720 109.631 108.800 0.184 0.000 2.505 19 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 19 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 19 G C 1.698 176.721 174.900 0.206 0.000 1.145 19 G CA 1.170 46.382 45.100 0.187 0.000 0.761 19 G HN 0.537 nan 8.290 nan 0.000 0.571 20 G N 0.171 109.082 108.800 0.185 0.000 2.402 20 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 20 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 20 G C 2.110 177.022 174.900 0.020 0.000 1.162 20 G CA 1.329 46.532 45.100 0.172 0.000 0.777 20 G HN 0.433 nan 8.290 nan 0.000 0.539 21 S N 0.182 115.911 115.700 0.048 0.000 2.406 21 S HA -0.038 4.432 4.470 0.000 0.000 0.228 21 S C 2.113 176.927 174.600 0.357 0.000 1.020 21 S CA 0.757 59.016 58.200 0.099 0.000 0.965 21 S CB -0.148 63.043 63.200 -0.014 0.000 0.798 21 S HN 0.243 nan 8.310 nan 0.000 0.488 22 L N 1.878 123.366 121.223 0.442 0.000 2.017 22 L HA 0.061 4.401 4.340 0.000 0.000 0.208 22 L C 2.046 179.038 176.870 0.204 0.000 1.073 22 L CA 1.489 56.510 54.840 0.302 0.000 0.745 22 L CB -0.594 41.577 42.059 0.186 0.000 0.894 22 L HN 0.300 nan 8.230 nan 0.000 0.432 23 L N -0.834 120.506 121.223 0.194 0.000 2.042 23 L HA -0.256 4.084 4.340 0.000 0.000 0.210 23 L C 2.761 179.787 176.870 0.260 0.000 1.076 23 L CA 1.425 56.383 54.840 0.197 0.000 0.749 23 L CB -0.241 41.926 42.059 0.180 0.000 0.893 23 L HN 0.280 nan 8.230 nan 0.000 0.432 24 R N -0.371 120.242 120.500 0.189 0.000 2.092 24 R HA -0.150 4.190 4.340 0.000 0.000 0.231 24 R C 1.814 178.310 176.300 0.328 0.000 1.119 24 R CA 1.606 57.870 56.100 0.274 0.000 0.970 24 R CB -0.301 30.047 30.300 0.081 0.000 0.864 24 R HN 0.459 nan 8.270 nan 0.000 0.440 25 D N 0.608 121.164 120.400 0.261 0.000 2.123 25 D HA -0.087 4.553 4.640 0.000 0.000 0.200 25 D C 1.998 178.428 176.300 0.217 0.000 0.976 25 D CA 0.925 55.063 54.000 0.230 0.000 0.831 25 D CB -0.169 40.779 40.800 0.246 0.000 0.974 25 D HN 0.144 nan 8.370 nan 0.000 0.469 26 L N 0.095 121.449 121.223 0.217 0.000 2.083 26 L HA -0.192 4.148 4.340 0.000 0.000 0.209 26 L C 2.457 179.494 176.870 0.280 0.000 1.083 26 L CA 1.130 56.105 54.840 0.225 0.000 0.752 26 L CB -0.430 41.722 42.059 0.155 0.000 0.899 26 L HN 0.133 nan 8.230 nan 0.000 0.433 27 H N -0.007 119.207 119.070 0.239 0.000 2.357 27 H HA -0.064 4.492 4.556 0.000 0.000 0.301 27 H C 2.118 177.541 175.328 0.157 0.000 1.082 27 H CA 1.401 57.589 56.048 0.234 0.000 1.342 27 H CB 0.151 30.147 29.762 0.389 0.000 1.389 27 H HN 0.252 nan 8.280 nan 0.000 0.511 28 A N 0.496 123.406 122.820 0.150 0.000 1.969 28 A HA 0.072 4.392 4.320 0.000 0.000 0.218 28 A C 2.363 179.940 177.584 -0.011 0.000 1.169 28 A CA 1.231 53.293 52.037 0.043 0.000 0.635 28 A CB -0.965 18.116 19.000 0.134 0.000 0.810 28 A HN 0.554 nan 8.150 nan 0.000 0.445 29 A N -1.258 121.584 122.820 0.036 0.000 2.235 29 A HA 0.220 4.540 4.320 0.000 0.000 0.208 29 A C 0.870 178.357 177.584 -0.162 0.000 1.172 29 A CA 0.757 52.788 52.037 -0.009 0.000 0.786 29 A CB -0.630 18.438 19.000 0.112 0.000 0.804 29 A HN 0.680 nan 8.150 nan 0.000 0.479 30 N N -0.710 117.899 118.700 -0.151 0.000 2.780 30 N HA -0.165 4.575 4.740 0.000 0.000 0.247 30 N C -0.570 174.797 175.510 -0.238 0.000 1.076 30 N CA 0.879 53.809 53.050 -0.200 0.000 0.688 30 N CB -2.160 36.208 38.487 -0.198 0.000 0.957 30 N HN 0.796 nan 8.380 nan 0.000 0.551 31 H N -0.909 118.169 119.070 0.013 0.000 2.616 31 H HA 0.477 5.033 4.556 0.000 0.000 0.353 31 H C -0.102 175.274 175.328 0.080 0.000 1.170 31 H CA -0.589 55.478 56.048 0.032 0.000 1.212 31 H CB 1.439 31.211 29.762 0.016 0.000 1.653 31 H HN 0.128 nan 8.280 nan 0.000 0.537 32 S N 1.822 117.661 115.700 0.232 0.000 2.437 32 S HA 0.249 4.719 4.470 0.000 0.000 0.304 32 S C -0.797 173.929 174.600 0.210 0.000 1.167 32 S CA -0.428 57.894 58.200 0.203 0.000 1.106 32 S CB -0.637 62.663 63.200 0.167 0.000 1.099 32 S HN 0.372 nan 8.310 nan 0.000 0.524 33 V N 7.949 128.015 119.914 0.253 0.000 2.686 33 V HA 0.900 5.020 4.120 0.000 0.000 0.306 33 V C -1.097 175.172 176.094 0.292 0.000 1.065 33 V CA -0.875 61.546 62.300 0.201 0.000 0.894 33 V CB 1.504 33.441 31.823 0.191 0.000 1.004 33 V HN 0.802 nan 8.190 nan 0.000 0.424 34 F N 4.359 124.369 119.950 0.101 0.000 2.692 34 F HA 1.085 5.612 4.527 0.000 0.000 0.320 34 F C -0.059 175.788 175.800 0.078 0.000 1.123 34 F CA -0.182 57.867 58.000 0.082 0.000 0.961 34 F CB 1.474 40.512 39.000 0.063 0.000 1.383 34 F HN 0.896 nan 8.300 nan 0.000 0.483 35 G N -0.420 108.530 108.800 0.250 0.000 2.494 35 G HA2 0.456 4.416 3.960 0.000 0.000 0.308 35 G HA3 0.456 4.416 3.960 0.000 0.000 0.308 35 G C -2.765 172.270 174.900 0.225 0.000 1.263 35 G CA -0.589 44.590 45.100 0.133 0.000 0.840 35 G HN 1.223 nan 8.290 nan 0.000 0.479 36 Y N 0.653 120.969 120.300 0.026 0.000 2.534 36 Y HA 0.769 5.319 4.550 0.000 0.000 0.345 36 Y C -1.495 174.399 175.900 -0.010 0.000 1.031 36 Y CA -1.243 56.864 58.100 0.011 0.000 1.022 36 Y CB 2.590 41.066 38.460 0.027 0.000 1.292 36 Y HN 0.670 nan 8.280 nan 0.000 0.459 37 N N 4.066 122.270 118.700 -0.828 0.000 2.478 37 N HA 0.282 5.022 4.740 0.000 0.000 0.291 37 N C 0.059 175.060 175.510 -0.848 0.000 1.090 37 N CA -0.658 51.939 53.050 -0.754 0.000 0.911 37 N CB 1.710 39.972 38.487 -0.376 0.000 1.546 37 N HN 0.887 nan 8.380 nan 0.000 0.500 38 R N 2.475 122.510 120.500 -0.776 0.000 2.080 38 R HA -0.021 4.319 4.340 0.000 0.000 0.236 38 R C 0.444 176.644 176.300 -0.166 0.000 1.137 38 R CA 1.642 57.540 56.100 -0.338 0.000 0.943 38 R CB -0.621 29.633 30.300 -0.077 0.000 0.846 38 R HN 0.708 nan 8.270 nan 0.000 0.431 39 S N 0.410 116.026 115.700 -0.140 0.000 2.670 39 S HA 0.131 4.601 4.470 0.000 0.000 0.308 39 S C 1.179 175.723 174.600 -0.094 0.000 1.232 39 S CA 0.598 58.749 58.200 -0.081 0.000 1.126 39 S CB 0.242 63.410 63.200 -0.054 0.000 0.897 39 S HN 0.584 nan 8.310 nan 0.000 0.508 40 R N 2.578 123.041 120.500 -0.061 0.000 2.170 40 R HA -0.067 4.273 4.340 0.000 0.000 0.242 40 R C 2.465 178.729 176.300 -0.060 0.000 1.145 40 R CA 2.346 58.413 56.100 -0.056 0.000 0.984 40 R CB -1.553 28.730 30.300 -0.028 0.000 0.869 40 R HN 0.729 nan 8.270 nan 0.000 0.455 41 S N -0.145 115.528 115.700 -0.046 0.000 2.343 41 S HA -0.066 4.404 4.470 0.000 0.000 0.219 41 S C 2.435 176.998 174.600 -0.062 0.000 1.033 41 S CA 1.078 59.258 58.200 -0.033 0.000 1.014 41 S CB -0.664 62.533 63.200 -0.006 0.000 0.915 41 S HN 0.796 nan 8.310 nan 0.000 0.435 42 G N 1.182 109.934 108.800 -0.080 0.000 2.450 42 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 42 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 42 G C 1.508 176.197 174.900 -0.351 0.000 1.130 42 G CA 0.997 46.003 45.100 -0.157 0.000 0.760 42 G HN 0.574 nan 8.290 nan 0.000 0.557 43 A N 0.157 122.822 122.820 -0.259 0.000 1.898 43 A HA 0.016 4.336 4.320 0.000 0.000 0.216 43 A C 2.325 179.785 177.584 -0.206 0.000 1.181 43 A CA 2.289 54.172 52.037 -0.257 0.000 0.620 43 A CB -0.472 18.427 19.000 -0.167 0.000 0.819 43 A HN 0.305 nan 8.150 nan 0.000 0.442 44 K N -0.065 120.254 120.400 -0.135 0.000 2.217 44 K HA 0.004 4.324 4.320 0.000 0.000 0.202 44 K C 2.372 178.927 176.600 -0.075 0.000 1.051 44 K CA 1.514 57.751 56.287 -0.083 0.000 0.952 44 K CB -0.634 31.838 32.500 -0.046 0.000 0.736 44 K HN 0.651 nan 8.250 nan 0.000 0.453 45 S N 0.330 115.966 115.700 -0.106 0.000 2.343 45 S HA -0.044 4.426 4.470 0.000 0.000 0.219 45 S C 2.233 176.794 174.600 -0.064 0.000 1.033 45 S CA 1.310 59.485 58.200 -0.041 0.000 1.014 45 S CB -0.708 62.501 63.200 0.014 0.000 0.915 45 S HN 0.706 nan 8.310 nan 0.000 0.435 46 A N 1.085 123.680 122.820 -0.375 0.000 1.978 46 A HA -0.061 4.259 4.320 0.000 0.000 0.220 46 A C 2.325 179.885 177.584 -0.040 0.000 1.170 46 A CA 1.485 53.303 52.037 -0.365 0.000 0.636 46 A CB -0.904 17.466 19.000 -1.050 0.000 0.810 46 A HN 0.334 nan 8.150 nan 0.000 0.448 47 V N 0.323 120.184 119.914 -0.088 0.000 2.270 47 V HA -0.214 3.906 4.120 0.000 0.000 0.245 47 V C 2.797 178.899 176.094 0.012 0.000 1.043 47 V CA 2.598 64.882 62.300 -0.027 0.000 1.014 47 V CB -1.328 30.467 31.823 -0.045 0.000 0.645 47 V HN 0.779 nan 8.190 nan 0.000 0.447 48 D N -0.963 119.448 120.400 0.019 0.000 2.269 48 D HA -0.156 4.484 4.640 0.000 0.000 0.208 48 D C 1.767 178.107 176.300 0.067 0.000 0.963 48 D CA 1.024 55.045 54.000 0.035 0.000 0.864 48 D CB -0.375 40.444 40.800 0.033 0.000 0.936 48 D HN 0.681 nan 8.370 nan 0.000 0.505 49 E N -1.268 119.010 120.200 0.130 0.000 2.476 49 E HA 0.362 4.712 4.350 0.000 0.000 0.191 49 E C 1.567 178.207 176.600 0.065 0.000 1.064 49 E CA 0.252 56.770 56.400 0.196 0.000 0.866 49 E CB 0.391 30.350 29.700 0.433 0.000 0.952 49 E HN 0.535 nan 8.360 nan 0.000 0.492 50 G N 0.726 109.517 108.800 -0.015 0.000 2.176 50 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 50 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 50 G C -0.003 174.696 174.900 -0.335 0.000 0.979 50 G CA -0.183 44.817 45.100 -0.167 0.000 0.641 50 G HN 0.192 nan 8.290 nan 0.000 0.530 51 F N 0.473 120.350 119.950 -0.121 0.000 2.380 51 F HA 0.591 5.118 4.527 0.000 0.000 0.321 51 F C 0.633 176.347 175.800 -0.143 0.000 1.103 51 F CA -0.684 57.180 58.000 -0.228 0.000 1.067 51 F CB 0.919 39.829 39.000 -0.150 0.000 1.265 51 F HN -0.060 nan 8.300 nan 0.000 0.517 52 D N 1.664 122.128 120.400 0.108 0.000 2.499 52 D HA 0.378 5.018 4.640 0.000 0.000 0.225 52 D C -1.271 175.090 176.300 0.101 0.000 1.124 52 D CA 0.090 54.145 54.000 0.091 0.000 0.938 52 D CB 0.221 41.098 40.800 0.128 0.000 1.014 52 D HN 0.155 nan 8.370 nan 0.000 0.517 53 V N 1.707 121.631 119.914 0.018 0.000 2.656 53 V HA 0.552 4.672 4.120 0.000 0.000 0.307 53 V C 0.061 176.142 176.094 -0.021 0.000 1.051 53 V CA -0.899 61.383 62.300 -0.031 0.000 0.893 53 V CB 1.893 33.578 31.823 -0.229 0.000 0.999 53 V HN 0.382 nan 8.190 nan 0.000 0.426 54 S N 2.080 117.802 115.700 0.038 0.000 2.600 54 S HA 0.782 5.252 4.470 0.000 0.000 0.300 54 S C 0.569 175.214 174.600 0.076 0.000 1.087 54 S CA 0.223 58.457 58.200 0.057 0.000 0.965 54 S CB 2.015 65.277 63.200 0.104 0.000 1.089 54 S HN 1.082 nan 8.310 nan 0.000 0.496 55 A N 2.125 124.986 122.820 0.068 0.000 2.390 55 A HA 0.366 4.686 4.320 0.000 0.000 0.232 55 A C 0.016 177.750 177.584 0.249 0.000 1.233 55 A CA -0.095 51.989 52.037 0.078 0.000 0.907 55 A CB -0.296 18.698 19.000 -0.011 0.000 0.967 55 A HN 0.752 nan 8.150 nan 0.000 0.512 56 D N -0.358 120.172 120.400 0.216 0.000 2.392 56 D HA 0.399 5.039 4.640 0.000 0.000 0.228 56 D C 0.750 177.060 176.300 0.016 0.000 1.074 56 D CA -0.410 53.658 54.000 0.114 0.000 0.838 56 D CB 1.044 41.865 40.800 0.035 0.000 1.067 56 D HN -0.011 nan 8.370 nan 0.000 0.511 57 L N 3.766 124.887 121.223 -0.170 0.000 2.313 57 L HA 0.079 4.419 4.340 0.000 0.000 0.214 57 L C 1.778 178.457 176.870 -0.319 0.000 1.119 57 L CA 1.481 56.030 54.840 -0.484 0.000 0.809 57 L CB -0.377 41.246 42.059 -0.726 0.000 0.933 57 L HN 0.620 nan 8.230 nan 0.000 0.449 58 E N -0.506 119.539 120.200 -0.259 0.000 2.028 58 E HA -0.198 4.152 4.350 0.000 0.000 0.191 58 E C 2.010 178.445 176.600 -0.275 0.000 0.988 58 E CA 1.135 57.318 56.400 -0.361 0.000 0.799 58 E CB -0.062 29.486 29.700 -0.253 0.000 0.755 58 E HN 0.518 nan 8.360 nan 0.000 0.447 59 A N 0.136 122.869 122.820 -0.146 0.000 2.016 59 A HA -0.054 4.266 4.320 0.000 0.000 0.217 59 A C 2.263 179.818 177.584 -0.048 0.000 1.162 59 A CA 1.455 53.441 52.037 -0.086 0.000 0.662 59 A CB -0.501 18.466 19.000 -0.056 0.000 0.812 59 A HN 0.303 nan 8.150 nan 0.000 0.450 60 T N 0.517 115.057 114.554 -0.024 0.000 2.777 60 T HA -0.049 4.301 4.350 0.000 0.000 0.266 60 T C 1.760 176.521 174.700 0.102 0.000 1.040 60 T CA 1.340 63.493 62.100 0.088 0.000 1.141 60 T CB -0.306 68.636 68.868 0.124 0.000 0.868 60 T HN 0.372 nan 8.240 nan 0.000 0.444 61 L N 0.610 121.823 121.223 -0.017 0.000 2.156 61 L HA -0.063 4.277 4.340 0.000 0.000 0.208 61 L C 2.782 179.673 176.870 0.035 0.000 1.095 61 L CA 1.215 56.056 54.840 0.002 0.000 0.770 61 L CB -0.473 41.551 42.059 -0.058 0.000 0.914 61 L HN 0.299 nan 8.230 nan 0.000 0.439 62 Q N -0.675 119.120 119.800 -0.008 0.000 2.245 62 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 62 Q C 2.185 178.199 176.000 0.024 0.000 0.955 62 Q CA 0.694 56.507 55.803 0.017 0.000 0.870 62 Q CB 0.051 28.782 28.738 -0.010 0.000 0.945 62 Q HN 0.383 nan 8.270 nan 0.000 0.461 63 R N 0.792 121.304 120.500 0.020 0.000 2.057 63 R HA -0.078 4.262 4.340 0.000 0.000 0.229 63 R C 2.162 178.515 176.300 0.088 0.000 1.136 63 R CA 1.268 57.366 56.100 -0.004 0.000 0.952 63 R CB -0.287 29.947 30.300 -0.110 0.000 0.848 63 R HN 0.190 nan 8.270 nan 0.000 0.430 64 A N 0.790 123.746 122.820 0.226 0.000 2.024 64 A HA -0.133 4.188 4.320 0.000 0.000 0.220 64 A C 2.296 179.970 177.584 0.149 0.000 1.164 64 A CA 1.717 53.924 52.037 0.284 0.000 0.643 64 A CB -0.688 18.468 19.000 0.260 0.000 0.806 64 A HN 0.598 nan 8.150 nan 0.000 0.451 65 A N -0.146 122.735 122.820 0.102 0.000 1.858 65 A HA 0.173 4.493 4.320 0.000 0.000 0.216 65 A C 2.460 180.080 177.584 0.061 0.000 1.190 65 A CA 2.016 54.096 52.037 0.072 0.000 0.617 65 A CB -0.974 18.061 19.000 0.058 0.000 0.827 65 A HN 1.103 nan 8.150 nan 0.000 0.443 66 A N -0.829 122.022 122.820 0.051 0.000 2.119 66 A HA 0.013 4.333 4.320 0.000 0.000 0.216 66 A C 1.694 179.306 177.584 0.045 0.000 1.152 66 A CA 1.164 53.223 52.037 0.037 0.000 0.708 66 A CB -0.282 18.729 19.000 0.018 0.000 0.805 66 A HN 0.608 nan 8.150 nan 0.000 0.460 67 E N -0.774 119.468 120.200 0.071 0.000 2.474 67 E HA 0.013 4.363 4.350 0.000 0.000 0.195 67 E C -0.270 176.390 176.600 0.100 0.000 1.039 67 E CA 0.181 56.635 56.400 0.090 0.000 0.881 67 E CB 0.074 29.856 29.700 0.136 0.000 0.970 67 E HN 0.496 nan 8.360 nan 0.000 0.486 68 D N 0.888 121.340 120.400 0.088 0.000 2.737 68 D HA -0.217 4.423 4.640 0.000 0.000 0.233 68 D C -0.376 175.974 176.300 0.083 0.000 1.155 68 D CA 0.687 54.734 54.000 0.078 0.000 0.667 68 D CB -0.860 39.975 40.800 0.059 0.000 1.060 68 D HN 0.310 nan 8.370 nan 0.000 0.427 69 A N -0.245 122.641 122.820 0.110 0.000 2.327 69 A HA 0.471 4.791 4.320 0.000 0.000 0.255 69 A C 0.133 177.746 177.584 0.047 0.000 1.099 69 A CA -0.375 51.713 52.037 0.086 0.000 0.801 69 A CB 0.485 19.555 19.000 0.117 0.000 1.062 69 A HN 0.544 nan 8.150 nan 0.000 0.496 70 L N 1.645 122.868 121.223 0.000 0.000 2.260 70 L HA 0.456 4.796 4.340 0.000 0.000 0.289 70 L C -0.474 176.395 176.870 -0.001 0.000 1.057 70 L CA 0.056 54.895 54.840 -0.002 0.000 0.811 70 L CB 0.050 42.074 42.059 -0.058 0.000 1.184 70 L HN 0.474 nan 8.230 nan 0.000 0.429 71 I N 6.229 126.849 120.570 0.084 0.000 2.325 71 I HA 0.242 4.412 4.170 0.000 0.000 0.291 71 I C -0.459 175.745 176.117 0.144 0.000 1.019 71 I CA -0.693 60.661 61.300 0.089 0.000 1.302 71 I CB 1.198 39.270 38.000 0.120 0.000 1.401 71 I HN 0.264 nan 8.210 nan 0.000 0.485 72 V N 7.751 127.715 119.914 0.083 0.000 2.350 72 V HA 0.243 4.363 4.120 0.000 0.000 0.276 72 V C 0.400 176.581 176.094 0.146 0.000 1.028 72 V CA -0.562 61.812 62.300 0.124 0.000 0.860 72 V CB 1.375 33.251 31.823 0.088 0.000 0.990 72 V HN 0.506 nan 8.190 nan 0.000 0.453 73 L N 4.860 126.200 121.223 0.194 0.000 2.399 73 L HA 0.412 4.752 4.340 0.000 0.000 0.257 73 L C 1.040 178.002 176.870 0.154 0.000 1.236 73 L CA -0.142 54.803 54.840 0.175 0.000 1.144 73 L CB 0.248 42.432 42.059 0.209 0.000 1.379 73 L HN 0.729 nan 8.230 nan 0.000 0.414 74 A N 3.440 126.344 122.820 0.141 0.000 3.118 74 A HA 0.488 4.808 4.320 0.000 0.000 0.256 74 A C 0.264 177.917 177.584 0.115 0.000 1.667 74 A CA -0.333 51.781 52.037 0.129 0.000 1.338 74 A CB -0.357 18.725 19.000 0.137 0.000 1.127 74 A HN 0.449 nan 8.150 nan 0.000 0.634 75 V N -2.326 117.652 119.914 0.107 0.000 3.141 75 V HA 0.815 4.935 4.120 0.000 0.000 0.312 75 V C -2.691 173.446 176.094 0.072 0.000 1.157 75 V CA -2.165 60.190 62.300 0.091 0.000 1.041 75 V CB 1.438 33.321 31.823 0.099 0.000 1.071 75 V HN 0.347 nan 8.190 nan 0.000 0.441 79 A N 1.230 124.067 122.820 0.029 0.000 2.167 79 A HA 0.519 4.839 4.320 0.000 0.000 0.208 79 A C 2.041 179.650 177.584 0.042 0.000 1.198 79 A CA 0.334 52.394 52.037 0.039 0.000 0.863 79 A CB -0.341 18.692 19.000 0.055 0.000 0.904 79 A HN 0.396 nan 8.150 nan 0.000 0.484 80 I N 1.360 121.955 120.570 0.043 0.000 2.194 80 I HA -0.264 3.906 4.170 0.000 0.000 0.246 80 I C 1.661 177.796 176.117 0.029 0.000 1.093 80 I CA 1.714 63.043 61.300 0.049 0.000 1.355 80 I CB -1.194 36.840 38.000 0.056 0.000 1.046 80 I HN 0.320 nan 8.210 nan 0.000 0.413 81 D N 0.700 121.108 120.400 0.014 0.000 2.123 81 D HA -0.149 4.491 4.640 0.000 0.000 0.196 81 D C 2.324 178.620 176.300 -0.007 0.000 0.992 81 D CA 1.874 55.872 54.000 -0.003 0.000 0.833 81 D CB -0.098 40.696 40.800 -0.009 0.000 0.954 81 D HN 0.432 nan 8.370 nan 0.000 0.455 82 S N 0.208 115.910 115.700 0.004 0.000 2.402 82 S HA -0.068 4.402 4.470 0.000 0.000 0.229 82 S C 2.051 176.651 174.600 -0.000 0.000 1.021 82 S CA 0.326 58.528 58.200 0.003 0.000 0.974 82 S CB -0.250 62.959 63.200 0.014 0.000 0.800 82 S HN 0.099 nan 8.310 nan 0.000 0.484 83 L N 1.149 122.376 121.223 0.006 0.000 2.093 83 L HA 0.125 4.465 4.340 0.000 0.000 0.208 83 L C 2.544 179.390 176.870 -0.041 0.000 1.085 83 L CA 1.249 56.086 54.840 -0.005 0.000 0.755 83 L CB -1.428 40.648 42.059 0.029 0.000 0.904 83 L HN 0.391 nan 8.230 nan 0.000 0.435 84 L N -0.572 120.624 121.223 -0.045 0.000 2.017 84 L HA -0.242 4.098 4.340 0.000 0.000 0.208 84 L C 2.353 179.178 176.870 -0.075 0.000 1.073 84 L CA 1.245 56.025 54.840 -0.100 0.000 0.745 84 L CB -0.660 41.361 42.059 -0.063 0.000 0.894 84 L HN 0.274 nan 8.230 nan 0.000 0.432 85 D N 0.360 120.735 120.400 -0.042 0.000 2.133 85 D HA -0.214 4.426 4.640 0.000 0.000 0.195 85 D C 2.176 178.477 176.300 0.002 0.000 0.997 85 D CA 1.710 55.697 54.000 -0.021 0.000 0.840 85 D CB 0.011 40.797 40.800 -0.024 0.000 0.947 85 D HN 0.365 nan 8.370 nan 0.000 0.452 86 A N 0.716 123.540 122.820 0.005 0.000 1.902 86 A HA -0.124 4.196 4.320 0.000 0.000 0.217 86 A C 2.588 180.202 177.584 0.050 0.000 1.181 86 A CA 1.168 53.243 52.037 0.063 0.000 0.623 86 A CB -0.670 18.356 19.000 0.044 0.000 0.818 86 A HN 0.153 nan 8.150 nan 0.000 0.443 87 V N -0.750 119.139 119.914 -0.042 0.000 2.427 87 V HA -0.242 3.878 4.120 0.000 0.000 0.248 87 V C 2.414 178.451 176.094 -0.095 0.000 1.051 87 V CA 2.346 64.581 62.300 -0.108 0.000 1.048 87 V CB -0.981 30.661 31.823 -0.302 0.000 0.666 87 V HN 0.823 nan 8.190 nan 0.000 0.456 88 H N 0.200 119.179 119.070 -0.151 0.000 2.456 88 H HA -0.118 4.438 4.556 0.000 0.000 0.296 88 H C 2.230 177.497 175.328 -0.102 0.000 1.079 88 H CA 2.089 58.072 56.048 -0.108 0.000 1.322 88 H CB 0.089 29.797 29.762 -0.089 0.000 1.388 88 H HN 0.433 nan 8.280 nan 0.000 0.538 89 T N -1.437 113.073 114.554 -0.074 0.000 2.755 89 T HA -0.050 4.300 4.350 0.000 0.000 0.251 89 T C 1.432 175.963 174.700 -0.282 0.000 1.044 89 T CA 1.453 63.416 62.100 -0.229 0.000 1.154 89 T CB -0.330 68.309 68.868 -0.382 0.000 0.866 89 T HN 0.532 nan 8.240 nan 0.000 0.416 90 H N 0.681 119.721 119.070 -0.049 0.000 2.512 90 H HA 0.538 5.094 4.556 0.000 0.000 0.279 90 H C 1.000 176.303 175.328 -0.042 0.000 0.999 90 H CA 0.672 56.694 56.048 -0.043 0.000 1.283 90 H CB 0.264 30.002 29.762 -0.040 0.000 1.421 90 H HN 0.336 nan 8.280 nan 0.000 0.554 91 A N 1.040 123.882 122.820 0.037 0.000 3.297 91 A HA 0.231 4.551 4.320 0.000 0.000 0.304 91 A C -1.839 175.723 177.584 -0.036 0.000 0.963 91 A CA -1.061 50.984 52.037 0.014 0.000 0.935 91 A CB 0.360 19.378 19.000 0.029 0.000 1.093 91 A HN 0.073 nan 8.150 nan 0.000 0.480 92 P HA -0.115 nan 4.420 nan 0.000 0.226 92 P C 0.645 177.918 177.300 -0.046 0.000 1.153 92 P CA 1.176 64.188 63.100 -0.146 0.000 0.777 92 P CB 0.352 31.934 31.700 -0.196 0.000 0.794 93 N N -0.755 117.950 118.700 0.009 0.000 2.282 93 N HA 0.014 4.754 4.740 0.000 0.000 0.185 93 N C 0.123 175.698 175.510 0.108 0.000 1.099 93 N CA -0.083 53.001 53.050 0.058 0.000 0.878 93 N CB -0.466 38.046 38.487 0.042 0.000 0.993 93 N HN -0.060 nan 8.380 nan 0.000 0.481 94 N N -0.311 118.455 118.700 0.111 0.000 2.508 94 N HA 0.281 5.021 4.740 0.000 0.000 0.264 94 N C 0.157 175.825 175.510 0.264 0.000 1.216 94 N CA 0.235 53.375 53.050 0.150 0.000 0.943 94 N CB 0.826 39.386 38.487 0.123 0.000 1.113 94 N HN 0.132 nan 8.380 nan 0.000 0.447 95 G N 0.296 109.227 108.800 0.218 0.000 2.415 95 G HA2 0.499 4.459 3.960 0.000 0.000 0.269 95 G HA3 0.499 4.459 3.960 0.000 0.000 0.269 95 G C -0.817 174.270 174.900 0.312 0.000 1.209 95 G CA -0.246 44.989 45.100 0.224 0.000 0.835 95 G HN 0.501 nan 8.290 nan 0.000 0.534 96 F N -0.495 119.516 119.950 0.102 0.000 2.685 96 F HA 0.877 5.404 4.527 0.000 0.000 0.315 96 F C -0.553 175.337 175.800 0.150 0.000 1.126 96 F CA -1.381 56.691 58.000 0.120 0.000 0.950 96 F CB 1.838 40.935 39.000 0.163 0.000 1.360 96 F HN 0.654 nan 8.300 nan 0.000 0.469 97 T N 0.180 114.856 114.554 0.203 0.000 2.821 97 T HA 0.468 4.818 4.350 0.000 0.000 0.306 97 T C -2.025 172.849 174.700 0.290 0.000 1.313 97 T CA -0.396 61.761 62.100 0.093 0.000 1.012 97 T CB 1.634 70.483 68.868 -0.031 0.000 1.298 97 T HN 1.064 nan 8.240 nan 0.000 0.502 98 D N 0.189 120.760 120.400 0.285 0.000 2.689 98 D HA 0.485 5.125 4.640 0.000 0.000 0.255 98 D C 0.531 176.934 176.300 0.173 0.000 1.113 98 D CA -0.425 53.730 54.000 0.259 0.000 1.115 98 D CB 1.389 42.368 40.800 0.299 0.000 1.334 98 D HN 0.713 nan 8.370 nan 0.000 0.621 99 V N -2.841 117.151 119.914 0.129 0.000 3.329 99 V HA 0.262 4.382 4.120 0.000 0.000 0.317 99 V C 0.026 176.172 176.094 0.087 0.000 1.495 99 V CA -0.506 61.830 62.300 0.060 0.000 1.105 99 V CB 0.027 31.867 31.823 0.028 0.000 0.985 99 V HN 0.325 nan 8.190 nan 0.000 0.475 100 V N 1.044 121.004 119.914 0.075 0.000 2.924 100 V HA 0.183 4.303 4.120 0.000 0.000 0.305 100 V C 1.862 177.892 176.094 -0.108 0.000 1.073 100 V CA 1.329 63.644 62.300 0.026 0.000 1.098 100 V CB 1.379 33.218 31.823 0.028 0.000 1.000 100 V HN 0.533 nan 8.190 nan 0.000 0.484 101 S N 1.934 117.542 115.700 -0.152 0.000 2.555 101 S HA 0.045 4.515 4.470 0.000 0.000 0.230 101 S C 0.292 174.797 174.600 -0.159 0.000 0.978 101 S CA 0.174 58.148 58.200 -0.377 0.000 0.934 101 S CB -0.093 63.091 63.200 -0.027 0.000 0.766 101 S HN 0.475 nan 8.310 nan 0.000 0.533 102 V N 1.791 121.670 119.914 -0.059 0.000 2.588 102 V HA 0.460 4.580 4.120 0.000 0.000 0.304 102 V C 0.277 176.372 176.094 0.001 0.000 1.042 102 V CA -0.779 61.552 62.300 0.052 0.000 0.877 102 V CB 2.047 33.887 31.823 0.029 0.000 0.996 102 V HN 0.016 nan 8.190 nan 0.000 0.425 103 K N 1.368 121.769 120.400 0.003 0.000 2.365 103 K HA 0.115 4.435 4.320 0.000 0.000 0.195 103 K C 1.785 178.440 176.600 0.092 0.000 1.079 103 K CA 0.525 56.798 56.287 -0.024 0.000 0.979 103 K CB 0.462 32.824 32.500 -0.229 0.000 0.929 103 K HN 0.691 nan 8.250 nan 0.000 0.523 104 T N 1.683 116.298 114.554 0.101 0.000 2.701 104 T HA -0.095 4.255 4.350 0.000 0.000 0.263 104 T C 1.934 176.703 174.700 0.116 0.000 1.040 104 T CA 1.578 63.758 62.100 0.133 0.000 1.147 104 T CB -0.151 68.776 68.868 0.098 0.000 0.865 104 T HN 0.268 nan 8.240 nan 0.000 0.426 105 A N 1.009 123.871 122.820 0.071 0.000 1.917 105 A HA -0.110 4.210 4.320 0.000 0.000 0.219 105 A C 2.556 180.166 177.584 0.042 0.000 1.182 105 A CA 1.757 53.818 52.037 0.039 0.000 0.633 105 A CB -1.087 17.924 19.000 0.019 0.000 0.819 105 A HN 0.377 nan 8.150 nan 0.000 0.448 106 V N -1.776 118.181 119.914 0.070 0.000 2.427 106 V HA -0.225 3.895 4.120 0.000 0.000 0.248 106 V C 2.360 178.486 176.094 0.053 0.000 1.051 106 V CA 1.937 64.276 62.300 0.066 0.000 1.048 106 V CB -1.002 30.896 31.823 0.126 0.000 0.666 106 V HN 0.683 nan 8.190 nan 0.000 0.456 107 Y N 1.510 121.807 120.300 -0.006 0.000 2.263 107 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 107 Y C 2.274 178.155 175.900 -0.032 0.000 1.130 107 Y CA 1.324 59.422 58.100 -0.003 0.000 1.179 107 Y CB -0.424 38.105 38.460 0.114 0.000 0.998 107 Y HN 0.331 nan 8.280 nan 0.000 0.532 108 D N 0.007 120.374 120.400 -0.055 0.000 2.104 108 D HA -0.181 4.459 4.640 0.000 0.000 0.194 108 D C 2.268 178.484 176.300 -0.140 0.000 0.994 108 D CA 1.658 55.578 54.000 -0.135 0.000 0.830 108 D CB -0.610 40.158 40.800 -0.053 0.000 0.959 108 D HN 0.416 nan 8.370 nan 0.000 0.452 109 A N 0.406 123.171 122.820 -0.093 0.000 2.015 109 A HA -0.077 4.243 4.320 0.000 0.000 0.219 109 A C 2.466 179.987 177.584 -0.105 0.000 1.163 109 A CA 0.805 52.791 52.037 -0.085 0.000 0.646 109 A CB -0.447 18.521 19.000 -0.052 0.000 0.806 109 A HN 0.143 nan 8.150 nan 0.000 0.448 110 V N 0.011 119.835 119.914 -0.151 0.000 2.379 110 V HA -0.224 3.896 4.120 0.000 0.000 0.245 110 V C 2.408 178.434 176.094 -0.112 0.000 1.044 110 V CA 2.240 64.459 62.300 -0.134 0.000 1.036 110 V CB -0.545 31.090 31.823 -0.313 0.000 0.664 110 V HN 0.538 nan 8.190 nan 0.000 0.453 111 K N 0.335 120.592 120.400 -0.238 0.000 2.097 111 K HA -0.074 4.246 4.320 0.000 0.000 0.205 111 K C 2.299 178.822 176.600 -0.127 0.000 1.050 111 K CA 1.328 57.482 56.287 -0.221 0.000 0.938 111 K CB -0.417 31.861 32.500 -0.371 0.000 0.718 111 K HN 0.448 nan 8.250 nan 0.000 0.442 112 A N 1.586 124.331 122.820 -0.126 0.000 1.978 112 A HA -0.178 4.142 4.320 0.000 0.000 0.220 112 A C 1.791 179.315 177.584 -0.101 0.000 1.170 112 A CA 1.418 53.396 52.037 -0.098 0.000 0.636 112 A CB -0.295 18.651 19.000 -0.090 0.000 0.810 112 A HN 0.230 nan 8.150 nan 0.000 0.448 113 R N -1.119 119.316 120.500 -0.109 0.000 2.388 113 R HA 0.131 4.471 4.340 0.000 0.000 0.247 113 R C -0.208 176.029 176.300 -0.106 0.000 0.931 113 R CA -0.082 55.913 56.100 -0.175 0.000 1.082 113 R CB -0.062 30.113 30.300 -0.208 0.000 1.135 113 R HN 0.518 nan 8.270 nan 0.000 0.525 117 H N 1.057 120.300 119.070 0.288 0.000 2.555 117 H HA 0.267 4.823 4.556 0.000 0.000 0.269 117 H C 0.908 176.509 175.328 0.455 0.000 0.988 117 H CA 1.037 57.269 56.048 0.306 0.000 1.178 117 H CB 0.482 30.362 29.762 0.197 0.000 1.373 117 H HN 0.058 nan 8.280 nan 0.000 0.588 118 R N -0.386 120.428 120.500 0.523 0.000 2.572 118 R HA 0.113 4.454 4.340 0.000 0.000 0.370 118 R C -1.034 175.371 176.300 0.175 0.000 1.005 118 R CA -0.221 56.127 56.100 0.413 0.000 1.146 118 R CB 0.132 30.715 30.300 0.472 0.000 1.390 118 R HN 0.214 nan 8.270 nan 0.000 0.553 119 Y N 0.333 120.637 120.300 0.007 0.000 2.352 119 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 119 Y C -0.776 175.118 175.900 -0.010 0.000 0.992 119 Y CA -1.172 56.684 58.100 -0.407 0.000 1.100 119 Y CB 1.530 39.794 38.460 -0.327 0.000 1.192 119 Y HN -0.270 nan 8.280 nan 0.000 0.458 120 V N 6.631 126.087 119.914 -0.763 0.000 2.380 120 V HA 0.477 4.597 4.120 0.000 0.000 0.286 120 V C 0.486 176.031 176.094 -0.915 0.000 1.015 120 V CA -0.692 61.236 62.300 -0.620 0.000 0.834 120 V CB 1.087 32.647 31.823 -0.439 0.000 1.009 120 V HN 1.057 nan 8.190 nan 0.000 0.428 121 G N 3.443 111.597 108.800 -1.076 0.000 2.544 121 G HA2 0.531 4.491 3.960 0.000 0.000 0.242 121 G HA3 0.531 4.491 3.960 0.000 0.000 0.242 121 G C 0.059 174.846 174.900 -0.189 0.000 1.247 121 G CA 0.502 45.237 45.100 -0.609 0.000 0.840 121 G HN 1.025 nan 8.290 nan 0.000 0.578 122 S N -0.375 115.314 115.700 -0.019 0.000 2.596 122 S HA 0.609 5.079 4.470 0.000 0.000 0.270 122 S C -1.197 173.449 174.600 0.077 0.000 1.155 122 S CA -0.947 57.316 58.200 0.105 0.000 0.827 122 S CB 2.101 65.505 63.200 0.340 0.000 1.130 122 S HN 1.110 nan 8.310 nan 0.000 0.467 123 H N 1.385 120.350 119.070 -0.176 0.000 3.287 123 H HA 0.395 4.951 4.556 0.000 0.000 0.329 123 H C -3.220 171.810 175.328 -0.497 0.000 1.130 123 H CA -1.539 54.346 56.048 -0.271 0.000 1.593 123 H CB 1.973 31.690 29.762 -0.076 0.000 1.916 123 H HN 0.566 nan 8.280 nan 0.000 0.503 127 G N -1.041 107.743 108.800 -0.027 0.000 2.422 127 G HA2 0.492 4.452 3.960 0.000 0.000 0.607 127 G HA3 0.492 4.452 3.960 0.000 0.000 0.607 127 G C -0.280 174.636 174.900 0.026 0.000 1.270 127 G CA 0.151 45.258 45.100 0.013 0.000 0.992 127 G HN 2.060 nan 8.290 nan 0.000 0.499 128 T N -3.157 111.419 114.554 0.036 0.000 2.937 128 T HA 0.909 5.259 4.350 0.000 0.000 0.297 128 T C 0.459 175.172 174.700 0.021 0.000 0.991 128 T CA 0.456 62.578 62.100 0.036 0.000 0.990 128 T CB 1.484 70.387 68.868 0.058 0.000 0.991 128 T HN 2.268 nan 8.240 nan 0.000 0.440 129 A N 3.024 125.848 122.820 0.007 0.000 1.989 129 A HA 0.746 5.066 4.320 0.000 0.000 0.201 129 A C 0.732 178.319 177.584 0.005 0.000 1.720 129 A CA 0.425 52.461 52.037 -0.002 0.000 0.956 129 A CB -0.093 18.895 19.000 -0.021 0.000 1.094 129 A HN 1.118 nan 8.150 nan 0.000 0.561 133 W N 0.942 122.212 121.300 -0.049 0.000 2.402 133 W HA -0.115 4.545 4.660 0.000 0.000 0.286 133 W C 2.058 178.544 176.519 -0.055 0.000 1.221 133 W CA 2.137 59.444 57.345 -0.063 0.000 1.257 133 W CB -0.119 29.297 29.460 -0.073 0.000 1.120 133 W HN 0.617 nan 8.180 nan 0.000 0.551 134 S N 0.837 116.465 115.700 -0.119 0.000 2.447 134 S HA -0.085 4.385 4.470 0.000 0.000 0.233 134 S C 1.931 176.389 174.600 -0.237 0.000 1.006 134 S CA 1.057 59.134 58.200 -0.205 0.000 0.957 134 S CB -0.688 62.481 63.200 -0.052 0.000 0.773 134 S HN 0.218 nan 8.310 nan 0.000 0.507 135 A N 1.943 124.650 122.820 -0.187 0.000 2.119 135 A HA 0.220 4.540 4.320 0.000 0.000 0.217 135 A C 1.647 179.095 177.584 -0.227 0.000 1.153 135 A CA 0.690 52.630 52.037 -0.161 0.000 0.692 135 A CB -0.886 18.058 19.000 -0.093 0.000 0.799 135 A HN 0.755 nan 8.150 nan 0.000 0.458 139 G N 0.957 109.790 108.800 0.055 0.000 2.249 139 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 139 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 139 G C 0.886 175.772 174.900 -0.023 0.000 1.036 139 G CA 0.688 45.819 45.100 0.050 0.000 0.824 139 G HN 0.454 nan 8.290 nan 0.000 0.504 140 L N -1.271 119.865 121.223 -0.146 0.000 2.156 140 L HA 0.347 4.687 4.340 0.000 0.000 0.208 140 L C 2.225 178.870 176.870 -0.376 0.000 1.095 140 L CA 2.065 56.685 54.840 -0.367 0.000 0.770 140 L CB -0.347 41.312 42.059 -0.666 0.000 0.914 140 L HN 0.264 nan 8.230 nan 0.000 0.439 141 F N 0.324 120.317 119.950 0.072 0.000 2.754 141 F HA 0.266 4.793 4.527 0.000 0.000 0.297 141 F C 1.646 177.498 175.800 0.085 0.000 1.122 141 F CA 0.326 58.393 58.000 0.111 0.000 1.400 141 F CB -1.219 37.915 39.000 0.224 0.000 1.117 141 F HN -0.103 nan 8.300 nan 0.000 0.587 142 K N 1.520 122.038 120.400 0.196 0.000 2.430 142 K HA 0.144 4.464 4.320 0.000 0.000 0.280 142 K C 0.974 177.627 176.600 0.088 0.000 1.063 142 K CA -0.051 56.311 56.287 0.125 0.000 1.071 142 K CB -1.169 31.379 32.500 0.081 0.000 0.899 142 K HN 0.541 nan 8.250 nan 0.000 0.473 143 R N -1.696 118.855 120.500 0.086 0.000 3.951 143 R HA -0.168 4.172 4.340 0.000 0.000 0.352 143 R C 0.289 176.631 176.300 0.070 0.000 1.178 143 R CA 0.788 56.925 56.100 0.062 0.000 0.949 143 R CB -2.462 27.859 30.300 0.034 0.000 1.452 143 R HN 1.115 nan 8.270 nan 0.000 0.540 144 A N 0.545 123.433 122.820 0.113 0.000 2.312 144 A HA 0.616 4.936 4.320 0.000 0.000 0.328 144 A C 0.528 178.199 177.584 0.144 0.000 1.158 144 A CA -0.457 51.648 52.037 0.114 0.000 0.821 144 A CB 1.215 20.296 19.000 0.136 0.000 1.170 144 A HN 0.033 nan 8.150 nan 0.000 0.490 145 V N 2.643 122.617 119.914 0.099 0.000 2.637 145 V HA 0.131 4.251 4.120 0.000 0.000 0.296 145 V C -0.336 175.846 176.094 0.147 0.000 1.046 145 V CA 0.150 62.517 62.300 0.111 0.000 1.066 145 V CB 0.860 32.724 31.823 0.067 0.000 0.968 145 V HN 0.801 nan 8.190 nan 0.000 0.483 146 W N 5.493 126.784 121.300 -0.015 0.000 2.554 146 W HA 0.542 5.203 4.660 0.000 0.000 0.324 146 W C -1.100 175.405 176.519 -0.024 0.000 1.018 146 W CA -0.906 56.413 57.345 -0.044 0.000 1.243 146 W CB 1.712 31.127 29.460 -0.075 0.000 1.345 146 W HN 0.327 nan 8.180 nan 0.000 0.441 147 V N 6.582 126.620 119.914 0.206 0.000 2.546 147 V HA 0.324 4.444 4.120 0.000 0.000 0.284 147 V C -0.040 176.218 176.094 0.274 0.000 1.050 147 V CA -0.464 61.982 62.300 0.243 0.000 0.981 147 V CB 1.262 33.246 31.823 0.269 0.000 0.990 147 V HN 0.224 nan 8.190 nan 0.000 0.474 148 V N 4.136 124.187 119.914 0.228 0.000 2.531 148 V HA 0.435 4.556 4.120 0.000 0.000 0.301 148 V C 0.322 176.581 176.094 0.275 0.000 1.034 148 V CA -0.593 61.801 62.300 0.156 0.000 0.865 148 V CB 2.233 34.032 31.823 -0.040 0.000 0.995 148 V HN 1.027 nan 8.190 nan 0.000 0.424 149 T N 1.131 115.788 114.554 0.170 0.000 2.849 149 T HA 0.604 4.954 4.350 0.000 0.000 0.284 149 T C -0.128 174.847 174.700 0.458 0.000 1.004 149 T CA -0.189 61.992 62.100 0.135 0.000 1.021 149 T CB 0.945 69.743 68.868 -0.117 0.000 1.013 149 T HN 0.894 nan 8.240 nan 0.000 0.527 150 F N -1.960 118.130 119.950 0.234 0.000 2.779 150 F HA 0.421 4.948 4.527 0.000 0.000 0.345 150 F C 0.253 176.088 175.800 0.058 0.000 1.270 150 F CA -1.132 57.033 58.000 0.275 0.000 1.074 150 F CB -0.901 38.237 39.000 0.229 0.000 1.268 150 F HN 0.438 nan 8.300 nan 0.000 0.508 151 D N 1.073 121.337 120.400 -0.227 0.000 2.149 151 D HA -0.203 4.437 4.640 0.000 0.000 0.198 151 D C 1.670 177.895 176.300 -0.126 0.000 0.990 151 D CA 1.891 55.755 54.000 -0.228 0.000 0.839 151 D CB -0.035 40.524 40.800 -0.403 0.000 0.948 151 D HN 0.365 nan 8.370 nan 0.000 0.460 152 Q N 0.031 119.671 119.800 -0.266 0.000 2.217 152 Q HA -0.122 4.218 4.340 0.000 0.000 0.209 152 Q C 1.866 177.563 176.000 -0.505 0.000 0.988 152 Q CA 0.844 56.367 55.803 -0.467 0.000 0.878 152 Q CB -0.293 27.820 28.738 -1.042 0.000 0.909 152 Q HN 0.401 nan 8.270 nan 0.000 0.424 153 L N -1.598 119.331 121.223 -0.491 0.000 2.552 153 L HA -0.002 4.338 4.340 0.000 0.000 0.227 153 L C 0.685 177.046 176.870 -0.850 0.000 1.146 153 L CA 0.468 54.914 54.840 -0.656 0.000 0.858 153 L CB 0.047 41.673 42.059 -0.723 0.000 0.969 153 L HN 0.210 nan 8.230 nan 0.000 0.451 154 F N -1.891 117.968 119.950 -0.152 0.000 2.880 154 F HA 0.099 4.626 4.527 0.000 0.000 0.346 154 F C 0.938 176.690 175.800 -0.079 0.000 1.054 154 F CA -1.086 56.855 58.000 -0.099 0.000 1.151 154 F CB 0.282 39.245 39.000 -0.061 0.000 1.066 154 F HN 0.057 nan 8.300 nan 0.000 0.566 155 D N -0.434 119.999 120.400 0.056 0.000 2.511 155 D HA 0.330 4.970 4.640 0.000 0.000 0.276 155 D C 1.179 177.470 176.300 -0.014 0.000 1.220 155 D CA -0.627 53.397 54.000 0.039 0.000 1.077 155 D CB 0.019 40.864 40.800 0.075 0.000 1.126 155 D HN 0.001 nan 8.370 nan 0.000 0.583 156 G N -0.901 107.896 108.800 -0.005 0.000 3.003 156 G HA2 0.359 4.319 3.960 0.000 0.000 0.266 156 G HA3 0.359 4.319 3.960 0.000 0.000 0.266 156 G C -0.509 174.372 174.900 -0.030 0.000 0.755 156 G CA -0.207 44.883 45.100 -0.018 0.000 2.061 156 G HN 0.372 nan 8.290 nan 0.000 0.599 157 T N -0.216 114.291 114.554 -0.078 0.000 2.937 157 T HA 0.477 4.827 4.350 0.000 0.000 0.297 157 T C -0.154 174.467 174.700 -0.132 0.000 0.991 157 T CA -0.098 61.924 62.100 -0.130 0.000 0.990 157 T CB 1.638 70.350 68.868 -0.260 0.000 0.991 157 T HN 0.362 nan 8.240 nan 0.000 0.440 158 D N 3.433 123.845 120.400 0.019 0.000 2.639 158 D HA 0.480 5.120 4.640 0.000 0.000 0.233 158 D C 0.607 176.993 176.300 0.143 0.000 1.161 158 D CA -0.669 53.363 54.000 0.054 0.000 1.003 158 D CB -0.620 40.227 40.800 0.079 0.000 1.034 158 D HN 0.622 nan 8.370 nan 0.000 0.514 159 I N -2.038 118.504 120.570 -0.047 0.000 2.836 159 I HA 0.348 4.518 4.170 0.000 0.000 0.285 159 I C 0.272 176.456 176.117 0.112 0.000 1.174 159 I CA -1.407 59.897 61.300 0.006 0.000 1.405 159 I CB 0.309 38.115 38.000 -0.324 0.000 1.385 159 I HN 0.134 nan 8.210 nan 0.000 0.594 160 N N 2.326 121.153 118.700 0.212 0.000 2.443 160 N HA 0.242 4.982 4.740 0.000 0.000 0.294 160 N C 1.064 176.679 175.510 0.176 0.000 1.289 160 N CA 0.089 53.238 53.050 0.165 0.000 0.966 160 N CB -0.008 38.578 38.487 0.164 0.000 1.122 160 N HN 0.819 nan 8.380 nan 0.000 0.569 161 S N -2.108 113.672 115.700 0.133 0.000 2.528 161 S HA -0.004 4.466 4.470 0.000 0.000 0.219 161 S C 1.273 175.953 174.600 0.134 0.000 0.985 161 S CA 0.484 58.754 58.200 0.117 0.000 0.914 161 S CB -0.614 62.620 63.200 0.057 0.000 0.776 161 S HN 0.470 nan 8.310 nan 0.000 0.526 162 T N 0.708 115.357 114.554 0.157 0.000 2.821 162 T HA -0.067 4.283 4.350 0.000 0.000 0.267 162 T C 1.107 175.920 174.700 0.188 0.000 1.046 162 T CA 1.246 63.434 62.100 0.147 0.000 1.139 162 T CB -0.444 68.514 68.868 0.150 0.000 0.871 162 T HN 0.707 nan 8.240 nan 0.000 0.454 163 W N 1.745 123.103 121.300 0.097 0.000 2.355 163 W HA -0.017 4.643 4.660 0.000 0.000 0.309 163 W C 1.794 178.386 176.519 0.122 0.000 1.206 163 W CA 0.743 58.153 57.345 0.108 0.000 1.284 163 W CB -0.417 29.099 29.460 0.092 0.000 1.145 163 W HN 0.120 nan 8.180 nan 0.000 0.502 164 I N 0.047 120.861 120.570 0.407 0.000 2.194 164 I HA -0.403 3.767 4.170 0.000 0.000 0.246 164 I C 2.691 178.833 176.117 0.041 0.000 1.093 164 I CA 1.845 63.279 61.300 0.223 0.000 1.355 164 I CB -0.956 37.134 38.000 0.150 0.000 1.046 164 I HN 0.022 nan 8.210 nan 0.000 0.413 165 S N 0.814 116.526 115.700 0.019 0.000 2.368 165 S HA -0.124 4.346 4.470 0.000 0.000 0.225 165 S C 1.989 176.545 174.600 -0.073 0.000 1.030 165 S CA 1.178 59.364 58.200 -0.022 0.000 0.999 165 S CB -0.201 62.997 63.200 -0.003 0.000 0.844 165 S HN 0.309 nan 8.310 nan 0.000 0.459 166 I N -0.408 120.082 120.570 -0.134 0.000 2.163 166 I HA -0.149 4.021 4.170 0.000 0.000 0.240 166 I C 2.180 178.129 176.117 -0.281 0.000 1.081 166 I CA 1.438 62.613 61.300 -0.208 0.000 1.353 166 I CB -0.462 37.383 38.000 -0.258 0.000 1.054 166 I HN 0.482 nan 8.210 nan 0.000 0.407 167 W N 2.526 123.446 121.300 -0.633 0.000 2.304 167 W HA -0.293 4.367 4.660 0.000 0.000 0.315 167 W C 2.521 178.844 176.519 -0.328 0.000 1.233 167 W CA 1.904 58.895 57.345 -0.591 0.000 1.261 167 W CB -0.101 28.891 29.460 -0.779 0.000 1.150 167 W HN -0.085 nan 8.180 nan 0.000 0.494 168 K N -0.365 120.049 120.400 0.023 0.000 2.020 168 K HA -0.234 4.086 4.320 0.000 0.000 0.212 168 K C 1.656 178.094 176.600 -0.269 0.000 1.050 168 K CA 1.941 58.176 56.287 -0.086 0.000 0.929 168 K CB -0.611 31.877 32.500 -0.019 0.000 0.714 168 K HN 0.104 nan 8.250 nan 0.000 0.443 169 D N 0.340 120.600 120.400 -0.233 0.000 2.144 169 D HA -0.120 4.520 4.640 0.000 0.000 0.199 169 D C 1.968 178.061 176.300 -0.345 0.000 0.984 169 D CA 0.850 54.701 54.000 -0.249 0.000 0.834 169 D CB -0.168 40.524 40.800 -0.181 0.000 0.955 169 D HN -0.058 nan 8.370 nan 0.000 0.465 170 V N 0.721 120.391 119.914 -0.406 0.000 2.332 170 V HA -0.214 3.906 4.120 0.000 0.000 0.248 170 V C 2.674 178.408 176.094 -0.599 0.000 1.055 170 V CA 1.053 63.073 62.300 -0.468 0.000 1.038 170 V CB -0.438 31.108 31.823 -0.461 0.000 0.651 170 V HN 0.059 nan 8.190 nan 0.000 0.450 171 V N -1.019 118.486 119.914 -0.682 0.000 2.343 171 V HA -0.166 3.954 4.120 0.000 0.000 0.247 171 V C 1.583 177.380 176.094 -0.494 0.000 1.051 171 V CA 1.258 63.165 62.300 -0.656 0.000 1.036 171 V CB -0.516 30.826 31.823 -0.802 0.000 0.654 171 V HN 0.520 nan 8.190 nan 0.000 0.451 175 L N 0.732 121.714 121.223 -0.402 0.000 2.093 175 L HA -0.064 4.276 4.340 0.000 0.000 0.208 175 L C 2.951 179.724 176.870 -0.161 0.000 1.085 175 L CA 1.393 56.103 54.840 -0.216 0.000 0.755 175 L CB -0.467 41.490 42.059 -0.171 0.000 0.904 175 L HN 0.527 nan 8.230 nan 0.000 0.435 176 A N 0.201 122.894 122.820 -0.212 0.000 1.940 176 A HA -0.155 4.165 4.320 0.000 0.000 0.219 176 A C 1.998 179.551 177.584 -0.051 0.000 1.176 176 A CA 1.835 53.804 52.037 -0.114 0.000 0.631 176 A CB -0.808 18.043 19.000 -0.249 0.000 0.814 176 A HN 0.350 nan 8.150 nan 0.000 0.446 177 V N -3.590 116.251 119.914 -0.123 0.000 3.499 177 V HA 0.545 4.665 4.120 0.000 0.000 0.308 177 V C 1.171 177.313 176.094 0.080 0.000 1.319 177 V CA 0.605 62.898 62.300 -0.011 0.000 1.194 177 V CB -0.998 30.766 31.823 -0.098 0.000 1.072 177 V HN 1.496 nan 8.190 nan 0.000 0.426 178 G N -0.396 108.425 108.800 0.034 0.000 2.159 178 G HA2 -0.134 3.826 3.960 0.000 0.000 0.256 178 G HA3 -0.134 3.826 3.960 0.000 0.000 0.256 178 G C 0.464 175.416 174.900 0.086 0.000 0.977 178 G CA 0.300 45.439 45.100 0.065 0.000 0.652 178 G HN 1.682 nan 8.290 nan 0.000 0.531 179 A N -0.270 122.598 122.820 0.081 0.000 2.313 179 A HA 0.650 4.971 4.320 0.000 0.000 0.261 179 A C 0.350 177.975 177.584 0.068 0.000 1.090 179 A CA 0.066 52.188 52.037 0.140 0.000 0.807 179 A CB 0.393 19.541 19.000 0.246 0.000 1.055 179 A HN 0.461 nan 8.150 nan 0.000 0.492 180 E N 0.636 120.897 120.200 0.103 0.000 2.081 180 E HA 0.386 4.736 4.350 0.000 0.000 0.276 180 E C -1.198 175.456 176.600 0.090 0.000 0.950 180 E CA -0.509 55.933 56.400 0.069 0.000 0.776 180 E CB 1.511 31.250 29.700 0.065 0.000 1.094 180 E HN 0.353 nan 8.360 nan 0.000 0.402 181 V N 4.185 124.125 119.914 0.042 0.000 2.455 181 V HA 0.106 4.226 4.120 0.000 0.000 0.273 181 V C 0.053 176.201 176.094 0.089 0.000 1.045 181 V CA -0.392 61.938 62.300 0.050 0.000 0.976 181 V CB 1.090 32.870 31.823 -0.071 0.000 0.993 181 V HN 0.391 nan 8.190 nan 0.000 0.475 182 V N 8.249 128.245 119.914 0.137 0.000 2.409 182 V HA 0.419 4.539 4.120 0.000 0.000 0.291 182 V C -2.158 174.069 176.094 0.221 0.000 1.020 182 V CA -1.698 60.696 62.300 0.155 0.000 0.848 182 V CB 2.065 33.972 31.823 0.140 0.000 0.990 182 V HN 0.738 nan 8.190 nan 0.000 0.430 183 P HA 0.456 nan 4.420 nan 0.000 0.281 183 P C -0.609 177.001 177.300 0.516 0.000 1.249 183 P CA -0.175 63.195 63.100 0.450 0.000 0.810 183 P CB 1.902 33.858 31.700 0.426 0.000 1.008 184 S N 0.938 116.950 115.700 0.520 0.000 2.578 184 S HA 0.438 4.908 4.470 0.000 0.000 0.272 184 S C -0.844 173.603 174.600 -0.256 0.000 1.145 184 S CA -0.838 57.490 58.200 0.213 0.000 0.835 184 S CB 1.137 64.453 63.200 0.194 0.000 1.104 184 S HN 0.353 nan 8.310 nan 0.000 0.458 185 R N 0.731 120.972 120.500 -0.432 0.000 2.608 185 R HA 0.479 4.819 4.340 0.000 0.000 0.255 185 R C 1.663 177.850 176.300 -0.189 0.000 1.086 185 R CA -0.201 55.610 56.100 -0.482 0.000 1.125 185 R CB 0.337 30.324 30.300 -0.521 0.000 1.193 185 R HN 0.560 nan 8.270 nan 0.000 0.553 186 V N -1.023 118.793 119.914 -0.165 0.000 2.295 186 V HA -0.096 4.024 4.120 0.000 0.000 0.246 186 V C 1.828 177.944 176.094 0.037 0.000 1.049 186 V CA 2.074 64.347 62.300 -0.044 0.000 1.024 186 V CB -1.428 30.395 31.823 -0.001 0.000 0.648 186 V HN 0.941 nan 8.190 nan 0.000 0.447 187 G N 1.081 109.885 108.800 0.007 0.000 2.480 187 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 187 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 187 G C 0.070 174.985 174.900 0.025 0.000 1.200 187 G CA 1.369 46.481 45.100 0.020 0.000 0.782 187 G HN 0.600 nan 8.290 nan 0.000 0.554 188 P HA -0.127 nan 4.420 nan 0.000 0.215 188 P C 1.654 178.981 177.300 0.045 0.000 1.153 188 P CA 1.363 64.472 63.100 0.015 0.000 0.853 188 P CB -0.180 31.521 31.700 0.001 0.000 0.788 189 H N 0.323 119.382 119.070 -0.018 0.000 2.326 189 H HA -0.112 4.444 4.556 0.000 0.000 0.301 189 H C 1.140 176.463 175.328 -0.008 0.000 1.081 189 H CA 1.836 57.886 56.048 0.003 0.000 1.334 189 H CB -0.542 29.228 29.762 0.014 0.000 1.385 189 H HN -0.021 nan 8.280 nan 0.000 0.504 190 D N 0.677 121.173 120.400 0.160 0.000 2.218 190 D HA -0.054 4.586 4.640 0.000 0.000 0.204 190 D C 2.232 178.518 176.300 -0.025 0.000 0.976 190 D CA 1.114 55.167 54.000 0.088 0.000 0.853 190 D CB -0.376 40.518 40.800 0.155 0.000 0.939 190 D HN 0.508 nan 8.370 nan 0.000 0.481 191 A N 1.075 123.881 122.820 -0.023 0.000 1.855 191 A HA 0.001 4.321 4.320 0.000 0.000 0.215 191 A C 2.328 179.862 177.584 -0.083 0.000 1.191 191 A CA 2.083 54.099 52.037 -0.034 0.000 0.613 191 A CB -0.823 18.167 19.000 -0.016 0.000 0.829 191 A HN 0.221 nan 8.150 nan 0.000 0.442 192 A N -0.029 122.723 122.820 -0.112 0.000 1.883 192 A HA 0.109 4.429 4.320 0.000 0.000 0.217 192 A C 2.546 179.994 177.584 -0.227 0.000 1.186 192 A CA 2.415 54.368 52.037 -0.140 0.000 0.624 192 A CB -1.194 17.731 19.000 -0.125 0.000 0.822 192 A HN 1.129 nan 8.150 nan 0.000 0.444 193 A N -0.095 122.503 122.820 -0.371 0.000 1.883 193 A HA 0.071 4.391 4.320 0.000 0.000 0.217 193 A C 2.548 179.772 177.584 -0.600 0.000 1.186 193 A CA 2.502 54.218 52.037 -0.534 0.000 0.624 193 A CB -1.210 17.400 19.000 -0.651 0.000 0.822 193 A HN 1.226 nan 8.150 nan 0.000 0.444 194 A N -0.340 122.276 122.820 -0.340 0.000 1.917 194 A HA -0.243 4.077 4.320 0.000 0.000 0.219 194 A C 2.282 179.801 177.584 -0.108 0.000 1.182 194 A CA 1.892 53.856 52.037 -0.122 0.000 0.633 194 A CB -0.471 18.534 19.000 0.009 0.000 0.819 194 A HN 0.608 nan 8.150 nan 0.000 0.448 195 R N -0.878 119.552 120.500 -0.118 0.000 2.055 195 R HA -0.047 4.293 4.340 0.000 0.000 0.226 195 R C 2.088 178.331 176.300 -0.095 0.000 1.135 195 R CA 1.677 57.728 56.100 -0.082 0.000 0.959 195 R CB -0.503 29.755 30.300 -0.071 0.000 0.854 195 R HN 0.580 nan 8.270 nan 0.000 0.431 196 V N -2.936 116.902 119.914 -0.128 0.000 3.354 196 V HA 0.089 4.209 4.120 0.000 0.000 0.258 196 V C 1.678 177.717 176.094 -0.091 0.000 1.159 196 V CA 1.433 63.664 62.300 -0.115 0.000 1.125 196 V CB 0.819 32.577 31.823 -0.108 0.000 0.774 196 V HN 0.163 nan 8.190 nan 0.000 0.464 197 S N -0.394 115.230 115.700 -0.127 0.000 2.979 197 S HA 0.131 4.601 4.470 0.000 0.000 0.243 197 S C 1.783 176.477 174.600 0.157 0.000 1.036 197 S CA 0.705 58.898 58.200 -0.012 0.000 0.846 197 S CB -0.285 62.857 63.200 -0.096 0.000 0.806 197 S HN 0.752 nan 8.310 nan 0.000 0.568 198 H N 0.836 119.928 119.070 0.037 0.000 2.333 198 H HA 0.050 4.606 4.556 0.000 0.000 0.302 198 H C 2.124 177.488 175.328 0.060 0.000 1.075 198 H CA 1.339 57.394 56.048 0.011 0.000 1.348 198 H CB -0.139 29.594 29.762 -0.048 0.000 1.393 198 H HN 0.252 nan 8.280 nan 0.000 0.509 199 L N 1.114 122.412 121.223 0.125 0.000 2.079 199 L HA -0.182 4.158 4.340 0.000 0.000 0.210 199 L C 2.006 178.909 176.870 0.055 0.000 1.081 199 L CA 1.770 56.650 54.840 0.066 0.000 0.752 199 L CB -0.851 41.218 42.059 0.017 0.000 0.896 199 L HN 0.174 nan 8.230 nan 0.000 0.433 200 T N -1.291 113.295 114.554 0.054 0.000 2.684 200 T HA -0.236 4.114 4.350 0.000 0.000 0.267 200 T C 1.690 176.385 174.700 -0.009 0.000 1.036 200 T CA 1.958 64.058 62.100 0.000 0.000 1.148 200 T CB -0.484 68.369 68.868 -0.025 0.000 0.863 200 T HN 0.522 nan 8.240 nan 0.000 0.436 201 H N 0.561 119.631 119.070 0.000 0.000 2.290 201 H HA 0.008 4.564 4.556 0.000 0.000 0.298 201 H C 2.279 177.600 175.328 -0.011 0.000 1.087 201 H CA 1.280 57.328 56.048 -0.001 0.000 1.291 201 H CB -0.347 29.430 29.762 0.025 0.000 1.369 201 H HN 0.170 nan 8.280 nan 0.000 0.492 202 I N 0.335 120.979 120.570 0.124 0.000 2.163 202 I HA -0.245 3.925 4.170 0.000 0.000 0.243 202 I C 2.281 178.406 176.117 0.015 0.000 1.085 202 I CA 1.342 62.676 61.300 0.056 0.000 1.347 202 I CB -1.026 37.002 38.000 0.046 0.000 1.044 202 I HN 0.284 nan 8.210 nan 0.000 0.408 203 L N 0.355 121.578 121.223 -0.000 0.000 2.093 203 L HA -0.160 4.180 4.340 0.000 0.000 0.208 203 L C 2.756 179.593 176.870 -0.055 0.000 1.085 203 L CA 1.207 56.030 54.840 -0.028 0.000 0.755 203 L CB -0.648 41.389 42.059 -0.036 0.000 0.904 203 L HN 0.185 nan 8.230 nan 0.000 0.435 204 A N -0.347 122.427 122.820 -0.076 0.000 1.898 204 A HA -0.152 4.168 4.320 0.000 0.000 0.216 204 A C 2.192 179.715 177.584 -0.101 0.000 1.181 204 A CA 1.152 53.115 52.037 -0.123 0.000 0.620 204 A CB -0.257 18.643 19.000 -0.167 0.000 0.819 204 A HN 0.322 nan 8.150 nan 0.000 0.442 205 E N -0.125 120.044 120.200 -0.052 0.000 2.077 205 E HA -0.137 4.213 4.350 0.000 0.000 0.193 205 E C 2.103 178.689 176.600 -0.025 0.000 0.989 205 E CA 1.764 58.146 56.400 -0.029 0.000 0.800 205 E CB -0.920 28.781 29.700 0.001 0.000 0.746 205 E HN 0.584 nan 8.360 nan 0.000 0.452 206 T N 2.169 116.710 114.554 -0.022 0.000 2.708 206 T HA -0.141 4.209 4.350 0.000 0.000 0.266 206 T C 1.916 176.612 174.700 -0.007 0.000 1.037 206 T CA 1.038 63.132 62.100 -0.011 0.000 1.146 206 T CB -0.330 68.531 68.868 -0.012 0.000 0.865 206 T HN 0.030 nan 8.240 nan 0.000 0.435 207 L N 1.674 122.877 121.223 -0.033 0.000 2.017 207 L HA 0.075 4.415 4.340 0.000 0.000 0.208 207 L C 2.609 179.486 176.870 0.012 0.000 1.073 207 L CA 1.948 56.775 54.840 -0.021 0.000 0.745 207 L CB -1.214 40.783 42.059 -0.103 0.000 0.894 207 L HN 0.229 nan 8.230 nan 0.000 0.432 208 A N -0.396 122.380 122.820 -0.074 0.000 1.940 208 A HA -0.197 4.123 4.320 0.000 0.000 0.219 208 A C 2.281 179.917 177.584 0.087 0.000 1.176 208 A CA 2.193 54.221 52.037 -0.015 0.000 0.631 208 A CB -0.851 18.109 19.000 -0.067 0.000 0.814 208 A HN 0.552 nan 8.150 nan 0.000 0.446 209 I N -0.779 119.820 120.570 0.049 0.000 2.286 209 I HA -0.155 4.015 4.170 0.000 0.000 0.245 209 I C 2.259 178.413 176.117 0.061 0.000 1.104 209 I CA 0.805 62.134 61.300 0.048 0.000 1.397 209 I CB -0.249 37.766 38.000 0.026 0.000 1.072 209 I HN 0.134 nan 8.210 nan 0.000 0.417 210 V N 1.132 121.087 119.914 0.068 0.000 2.407 210 V HA -0.196 3.924 4.120 0.000 0.000 0.248 210 V C 2.588 178.730 176.094 0.080 0.000 1.055 210 V CA 2.124 64.463 62.300 0.064 0.000 1.049 210 V CB -1.354 30.505 31.823 0.059 0.000 0.662 210 V HN 0.567 nan 8.190 nan 0.000 0.455 211 G N -0.397 108.499 108.800 0.160 0.000 2.418 211 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 211 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 211 G C 1.306 176.233 174.900 0.045 0.000 1.158 211 G CA 1.163 46.326 45.100 0.105 0.000 0.771 211 G HN 0.567 nan 8.290 nan 0.000 0.545 212 D N 0.555 121.006 120.400 0.086 0.000 2.097 212 D HA -0.103 4.537 4.640 0.000 0.000 0.197 212 D C 2.265 178.579 176.300 0.023 0.000 0.984 212 D CA 0.976 55.005 54.000 0.049 0.000 0.826 212 D CB -0.126 40.707 40.800 0.055 0.000 0.973 212 D HN 0.092 nan 8.370 nan 0.000 0.460 213 N N -0.114 118.601 118.700 0.025 0.000 2.272 213 N HA -0.097 4.643 4.740 0.000 0.000 0.185 213 N C 1.831 177.343 175.510 0.003 0.000 1.014 213 N CA 1.175 54.233 53.050 0.014 0.000 0.870 213 N CB -0.671 37.826 38.487 0.016 0.000 0.975 213 N HN 0.335 nan 8.380 nan 0.000 0.433 214 G N -0.449 108.349 108.800 -0.003 0.000 2.432 214 G HA2 0.193 4.153 3.960 0.000 0.000 0.219 214 G HA3 0.193 4.153 3.960 0.000 0.000 0.219 214 G C 0.772 175.659 174.900 -0.021 0.000 1.135 214 G CA 1.019 46.108 45.100 -0.018 0.000 0.767 214 G HN 0.683 nan 8.290 nan 0.000 0.550 215 G N -1.458 107.331 108.800 -0.019 0.000 2.526 215 G HA2 0.284 4.244 3.960 0.000 0.000 0.250 215 G HA3 0.284 4.244 3.960 0.000 0.000 0.250 215 G C 0.970 175.855 174.900 -0.026 0.000 1.289 215 G CA 0.582 45.672 45.100 -0.017 0.000 0.947 215 G HN 1.117 nan 8.290 nan 0.000 0.517 216 A N -1.075 121.732 122.820 -0.021 0.000 1.933 216 A HA 0.176 4.496 4.320 0.000 0.000 0.218 216 A C 2.586 180.149 177.584 -0.036 0.000 1.175 216 A CA 2.893 54.916 52.037 -0.024 0.000 0.628 216 A CB -0.383 18.607 19.000 -0.017 0.000 0.814 216 A HN 1.754 nan 8.150 nan 0.000 0.444 217 L N 0.057 121.257 121.223 -0.037 0.000 2.056 217 L HA -0.095 4.245 4.340 0.000 0.000 0.207 217 L C 2.551 179.381 176.870 -0.067 0.000 1.078 217 L CA 2.529 57.343 54.840 -0.044 0.000 0.749 217 L CB -0.661 41.377 42.059 -0.036 0.000 0.901 217 L HN 0.316 nan 8.230 nan 0.000 0.433 218 S N -0.361 115.292 115.700 -0.078 0.000 2.356 218 S HA -0.138 4.332 4.470 0.000 0.000 0.223 218 S C 1.932 176.421 174.600 -0.185 0.000 1.032 218 S CA 1.651 59.777 58.200 -0.124 0.000 1.005 218 S CB -0.492 62.642 63.200 -0.110 0.000 0.867 218 S HN 0.451 nan 8.310 nan 0.000 0.449 219 L N 1.132 122.269 121.223 -0.144 0.000 2.141 219 L HA -0.045 4.296 4.340 0.000 0.000 0.209 219 L C 2.671 179.476 176.870 -0.109 0.000 1.094 219 L CA 1.109 55.862 54.840 -0.144 0.000 0.763 219 L CB -0.659 41.365 42.059 -0.059 0.000 0.908 219 L HN 0.345 nan 8.230 nan 0.000 0.437 220 S N -0.021 115.632 115.700 -0.079 0.000 2.423 220 S HA -0.033 4.437 4.470 0.000 0.000 0.231 220 S C 1.822 176.383 174.600 -0.065 0.000 1.014 220 S CA 0.822 58.988 58.200 -0.056 0.000 0.965 220 S CB 0.035 63.211 63.200 -0.041 0.000 0.785 220 S HN 0.354 nan 8.310 nan 0.000 0.495 221 L N 0.914 122.082 121.223 -0.092 0.000 2.513 221 L HA 0.376 4.716 4.340 0.000 0.000 0.222 221 L C 1.181 177.985 176.870 -0.110 0.000 1.096 221 L CA 0.004 54.793 54.840 -0.086 0.000 0.857 221 L CB -0.552 41.459 42.059 -0.079 0.000 1.026 221 L HN 0.253 nan 8.230 nan 0.000 0.469 222 A N 0.880 123.587 122.820 -0.188 0.000 2.565 222 A HA 0.425 4.745 4.320 0.000 0.000 0.237 222 A C 0.422 177.967 177.584 -0.065 0.000 1.053 222 A CA 0.786 52.684 52.037 -0.232 0.000 0.755 222 A CB 0.125 18.824 19.000 -0.502 0.000 0.980 222 A HN 0.339 nan 8.150 nan 0.000 0.506 223 A N 1.959 124.779 122.820 -0.000 0.000 3.042 223 A HA 0.762 5.082 4.320 0.000 0.000 0.229 223 A C 1.576 179.203 177.584 0.071 0.000 1.185 223 A CA 0.177 52.232 52.037 0.030 0.000 0.844 223 A CB -0.452 18.556 19.000 0.013 0.000 1.403 223 A HN 1.707 nan 8.150 nan 0.000 0.555 224 G N 0.189 109.018 108.800 0.049 0.000 2.574 224 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 224 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 224 G C 1.807 176.741 174.900 0.057 0.000 1.173 224 G CA 2.609 47.737 45.100 0.047 0.000 0.772 224 G HN 1.419 nan 8.290 nan 0.000 0.585 225 S N -0.416 115.323 115.700 0.066 0.000 2.356 225 S HA -0.202 4.268 4.470 0.000 0.000 0.223 225 S C 2.197 176.849 174.600 0.086 0.000 1.032 225 S CA 1.571 59.808 58.200 0.063 0.000 1.005 225 S CB -0.737 62.500 63.200 0.061 0.000 0.867 225 S HN 0.496 nan 8.310 nan 0.000 0.449 226 Y N 2.917 123.209 120.300 -0.013 0.000 2.200 226 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 226 Y C 2.810 178.698 175.900 -0.019 0.000 1.137 226 Y CA 1.727 59.817 58.100 -0.016 0.000 1.163 226 Y CB -0.398 38.054 38.460 -0.013 0.000 0.988 226 Y HN 0.234 nan 8.280 nan 0.000 0.518 227 R N 0.373 120.958 120.500 0.142 0.000 2.096 227 R HA -0.210 4.130 4.340 0.000 0.000 0.240 227 R C 1.636 177.913 176.300 -0.039 0.000 1.139 227 R CA 2.476 58.605 56.100 0.049 0.000 0.952 227 R CB -0.457 29.880 30.300 0.061 0.000 0.854 227 R HN 0.307 nan 8.270 nan 0.000 0.436 228 D N -0.350 120.032 120.400 -0.030 0.000 2.123 228 D HA -0.052 4.588 4.640 0.000 0.000 0.200 228 D C 1.889 178.131 176.300 -0.096 0.000 0.976 228 D CA 1.488 55.457 54.000 -0.052 0.000 0.831 228 D CB -0.189 40.594 40.800 -0.028 0.000 0.974 228 D HN 0.186 nan 8.370 nan 0.000 0.469 229 S N -0.572 115.058 115.700 -0.116 0.000 2.515 229 S HA -0.059 4.411 4.470 0.000 0.000 0.231 229 S C 1.772 176.233 174.600 -0.231 0.000 0.987 229 S CA 1.213 59.322 58.200 -0.151 0.000 0.936 229 S CB -0.040 63.087 63.200 -0.122 0.000 0.766 229 S HN 0.474 nan 8.310 nan 0.000 0.528 230 T N -1.445 112.929 114.554 -0.301 0.000 3.044 230 T HA 0.298 4.648 4.350 0.000 0.000 0.260 230 T C 1.333 175.906 174.700 -0.211 0.000 1.019 230 T CA -0.405 61.496 62.100 -0.330 0.000 0.921 230 T CB 0.104 68.628 68.868 -0.575 0.000 1.053 230 T HN 0.146 nan 8.240 nan 0.000 0.533 231 R N 1.676 122.077 120.500 -0.166 0.000 2.094 231 R HA -0.111 4.229 4.340 0.000 0.000 0.239 231 R C 2.372 178.594 176.300 -0.131 0.000 1.137 231 R CA 2.162 58.189 56.100 -0.121 0.000 0.943 231 R CB -0.771 29.472 30.300 -0.095 0.000 0.850 231 R HN 0.464 nan 8.270 nan 0.000 0.433 232 V N -1.607 118.193 119.914 -0.190 0.000 2.720 232 V HA -0.090 4.031 4.120 0.000 0.000 0.256 232 V C 2.234 178.224 176.094 -0.174 0.000 1.082 232 V CA 1.640 63.785 62.300 -0.259 0.000 1.101 232 V CB -1.178 30.285 31.823 -0.600 0.000 0.693 232 V HN 0.373 nan 8.190 nan 0.000 0.479 233 A N 1.303 124.037 122.820 -0.142 0.000 2.131 233 A HA 0.045 4.365 4.320 0.000 0.000 0.220 233 A C 2.195 179.756 177.584 -0.038 0.000 1.158 233 A CA 1.590 53.581 52.037 -0.076 0.000 0.665 233 A CB -1.164 17.781 19.000 -0.091 0.000 0.795 233 A HN 0.758 nan 8.150 nan 0.000 0.460 234 G N -0.382 108.391 108.800 -0.045 0.000 2.920 234 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 234 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 234 G C 0.845 175.744 174.900 -0.001 0.000 1.159 234 G CA 0.782 45.870 45.100 -0.021 0.000 0.784 234 G HN 0.650 nan 8.290 nan 0.000 0.535 235 T N -0.903 113.662 114.554 0.017 0.000 2.884 235 T HA 0.274 4.624 4.350 0.000 0.000 0.298 235 T C 0.046 174.772 174.700 0.043 0.000 0.998 235 T CA -0.626 61.503 62.100 0.048 0.000 1.124 235 T CB 1.621 70.560 68.868 0.118 0.000 0.931 235 T HN 0.070 nan 8.240 nan 0.000 0.531 236 D N 4.602 125.020 120.400 0.029 0.000 2.772 236 D HA -0.036 4.604 4.640 0.000 0.000 0.227 236 D C -0.777 175.536 176.300 0.022 0.000 1.114 236 D CA -1.443 52.569 54.000 0.020 0.000 0.832 236 D CB 0.722 41.531 40.800 0.015 0.000 1.154 236 D HN 0.323 nan 8.370 nan 0.000 0.514 237 P HA -0.122 nan 4.420 nan 0.000 0.219 237 P C 1.388 178.689 177.300 0.002 0.000 1.146 237 P CA 1.380 64.488 63.100 0.014 0.000 0.808 237 P CB -0.037 31.668 31.700 0.010 0.000 0.779 238 G N 0.522 109.322 108.800 -0.001 0.000 2.422 238 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 238 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 238 G C 1.660 176.549 174.900 -0.020 0.000 1.146 238 G CA 0.481 45.576 45.100 -0.009 0.000 0.769 238 G HN 0.247 nan 8.290 nan 0.000 0.547 239 L N 0.197 121.411 121.223 -0.015 0.000 2.109 239 L HA -0.032 4.308 4.340 0.000 0.000 0.207 239 L C 2.935 179.762 176.870 -0.073 0.000 1.086 239 L CA 0.290 55.111 54.840 -0.032 0.000 0.760 239 L CB -0.508 41.544 42.059 -0.011 0.000 0.910 239 L HN 0.074 nan 8.230 nan 0.000 0.437 240 V N -0.126 119.759 119.914 -0.049 0.000 2.358 240 V HA -0.242 3.878 4.120 0.000 0.000 0.246 240 V C 2.639 178.674 176.094 -0.099 0.000 1.047 240 V CA 1.556 63.809 62.300 -0.079 0.000 1.035 240 V CB -0.638 31.201 31.823 0.026 0.000 0.658 240 V HN 0.393 nan 8.190 nan 0.000 0.452 241 R N 0.403 120.867 120.500 -0.061 0.000 2.113 241 R HA -0.076 4.264 4.340 0.000 0.000 0.231 241 R C 1.530 177.775 176.300 -0.091 0.000 1.129 241 R CA 1.350 57.412 56.100 -0.062 0.000 0.915 241 R CB -0.734 29.543 30.300 -0.038 0.000 0.837 241 R HN 0.527 nan 8.270 nan 0.000 0.430 245 E N 1.785 121.911 120.200 -0.125 0.000 2.077 245 E HA -0.157 4.193 4.350 0.000 0.000 0.193 245 E C 1.793 178.351 176.600 -0.069 0.000 0.989 245 E CA 1.678 58.033 56.400 -0.076 0.000 0.800 245 E CB -0.095 29.570 29.700 -0.059 0.000 0.746 245 E HN 0.568 nan 8.360 nan 0.000 0.452 246 S N 0.782 116.429 115.700 -0.089 0.000 2.447 246 S HA -0.078 4.392 4.470 0.000 0.000 0.233 246 S C 1.296 175.869 174.600 -0.044 0.000 1.006 246 S CA 0.619 58.782 58.200 -0.061 0.000 0.957 246 S CB -0.030 63.132 63.200 -0.064 0.000 0.773 246 S HN 0.134 nan 8.310 nan 0.000 0.507 247 N N 0.608 119.266 118.700 -0.070 0.000 2.401 247 N HA 0.401 5.141 4.740 0.000 0.000 0.264 247 N C 0.897 176.411 175.510 0.006 0.000 1.238 247 N CA 0.212 53.259 53.050 -0.005 0.000 0.889 247 N CB -0.001 38.513 38.487 0.044 0.000 1.196 247 N HN 0.169 nan 8.380 nan 0.000 0.511 248 A N -0.366 122.446 122.820 -0.013 0.000 1.917 248 A HA -0.053 4.267 4.320 0.000 0.000 0.219 248 A C 2.095 179.685 177.584 0.011 0.000 1.182 248 A CA 1.982 54.016 52.037 -0.006 0.000 0.633 248 A CB -1.108 17.886 19.000 -0.011 0.000 0.819 248 A HN 0.400 nan 8.150 nan 0.000 0.448 249 G N -0.038 108.770 108.800 0.014 0.000 2.524 249 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 249 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 249 G C -0.242 174.672 174.900 0.023 0.000 1.239 249 G CA 1.275 46.386 45.100 0.017 0.000 0.798 249 G HN 0.490 nan 8.290 nan 0.000 0.557 250 P HA -0.050 nan 4.420 nan 0.000 0.218 250 P C 1.957 179.279 177.300 0.037 0.000 1.148 250 P CA 0.446 63.565 63.100 0.033 0.000 0.822 250 P CB -0.047 31.678 31.700 0.042 0.000 0.784 251 L N -0.729 120.526 121.223 0.053 0.000 2.056 251 L HA -0.097 4.243 4.340 0.000 0.000 0.207 251 L C 2.136 179.025 176.870 0.033 0.000 1.078 251 L CA 1.703 56.576 54.840 0.056 0.000 0.749 251 L CB -1.153 40.947 42.059 0.067 0.000 0.901 251 L HN -0.196 nan 8.230 nan 0.000 0.433 252 V N -0.113 119.816 119.914 0.024 0.000 2.287 252 V HA -0.344 3.776 4.120 0.000 0.000 0.248 252 V C 2.603 178.708 176.094 0.018 0.000 1.053 252 V CA 2.138 64.449 62.300 0.019 0.000 1.027 252 V CB -0.651 31.181 31.823 0.015 0.000 0.646 252 V HN 0.468 nan 8.190 nan 0.000 0.447 253 K N 0.119 120.529 120.400 0.017 0.000 2.009 253 K HA -0.194 4.126 4.320 0.000 0.000 0.210 253 K C 2.337 178.944 176.600 0.012 0.000 1.049 253 K CA 1.662 57.957 56.287 0.013 0.000 0.929 253 K CB -0.529 31.978 32.500 0.011 0.000 0.714 253 K HN 0.476 nan 8.250 nan 0.000 0.440 254 A N 1.479 124.306 122.820 0.011 0.000 1.883 254 A HA -0.190 4.130 4.320 0.000 0.000 0.217 254 A C 2.146 179.734 177.584 0.008 0.000 1.186 254 A CA 1.430 53.470 52.037 0.005 0.000 0.624 254 A CB -0.677 18.324 19.000 0.001 0.000 0.822 254 A HN 0.271 nan 8.150 nan 0.000 0.444 255 L N 0.164 121.395 121.223 0.014 0.000 2.012 255 L HA -0.205 4.135 4.340 0.000 0.000 0.210 255 L C 1.728 178.609 176.870 0.017 0.000 1.073 255 L CA 2.673 57.522 54.840 0.014 0.000 0.748 255 L CB -0.764 41.306 42.059 0.018 0.000 0.891 255 L HN 0.352 nan 8.230 nan 0.000 0.431 256 D N -0.249 120.165 120.400 0.022 0.000 2.158 256 D HA -0.210 4.430 4.640 0.000 0.000 0.197 256 D C 2.121 178.440 176.300 0.032 0.000 0.995 256 D CA 1.532 55.551 54.000 0.031 0.000 0.846 256 D CB -0.032 40.784 40.800 0.027 0.000 0.941 256 D HN 0.565 nan 8.370 nan 0.000 0.456 257 E N 0.292 120.505 120.200 0.021 0.000 2.110 257 E HA -0.119 4.231 4.350 0.000 0.000 0.193 257 E C 2.098 178.708 176.600 0.016 0.000 0.988 257 E CA 0.908 57.319 56.400 0.018 0.000 0.804 257 E CB -0.035 29.670 29.700 0.008 0.000 0.745 257 E HN 0.208 nan 8.360 nan 0.000 0.458 258 A N 1.296 124.120 122.820 0.007 0.000 1.902 258 A HA -0.158 4.162 4.320 0.000 0.000 0.217 258 A C 2.207 179.783 177.584 -0.012 0.000 1.181 258 A CA 1.024 53.057 52.037 -0.006 0.000 0.623 258 A CB -0.625 18.367 19.000 -0.013 0.000 0.818 258 A HN 0.115 nan 8.150 nan 0.000 0.443 259 L N -0.737 120.490 121.223 0.006 0.000 2.017 259 L HA -0.211 4.129 4.340 0.000 0.000 0.208 259 L C 3.120 180.046 176.870 0.093 0.000 1.073 259 L CA 1.163 56.009 54.840 0.009 0.000 0.745 259 L CB -0.599 41.514 42.059 0.091 0.000 0.894 259 L HN 0.431 nan 8.230 nan 0.000 0.432 260 A N 0.120 123.012 122.820 0.121 0.000 1.940 260 A HA -0.198 4.122 4.320 0.000 0.000 0.219 260 A C 2.224 179.862 177.584 0.090 0.000 1.176 260 A CA 1.685 53.800 52.037 0.130 0.000 0.631 260 A CB -0.681 18.363 19.000 0.072 0.000 0.814 260 A HN 0.383 nan 8.150 nan 0.000 0.446 261 I N -0.682 119.913 120.570 0.041 0.000 2.233 261 I HA -0.212 3.958 4.170 0.000 0.000 0.243 261 I C 2.356 178.475 176.117 0.004 0.000 1.093 261 I CA 0.932 62.245 61.300 0.021 0.000 1.380 261 I CB -0.278 37.726 38.000 0.007 0.000 1.067 261 I HN 0.283 nan 8.210 nan 0.000 0.413 262 L N -0.171 121.027 121.223 -0.042 0.000 2.046 262 L HA -0.253 4.087 4.340 0.000 0.000 0.208 262 L C 2.730 179.535 176.870 -0.109 0.000 1.077 262 L CA 1.250 56.028 54.840 -0.102 0.000 0.747 262 L CB -0.901 41.051 42.059 -0.177 0.000 0.896 262 L HN 0.356 nan 8.230 nan 0.000 0.432 263 H N -1.036 118.037 119.070 0.005 0.000 2.353 263 H HA -0.176 4.380 4.556 0.000 0.000 0.300 263 H C 2.333 177.664 175.328 0.005 0.000 1.090 263 H CA 1.677 57.728 56.048 0.005 0.000 1.327 263 H CB -0.106 29.659 29.762 0.004 0.000 1.383 263 H HN 0.255 nan 8.280 nan 0.000 0.508 264 E N 0.844 121.115 120.200 0.119 0.000 2.110 264 E HA -0.105 4.245 4.350 0.000 0.000 0.193 264 E C 2.417 179.043 176.600 0.044 0.000 0.988 264 E CA 0.844 57.284 56.400 0.067 0.000 0.804 264 E CB -0.352 29.377 29.700 0.049 0.000 0.745 264 E HN 0.594 nan 8.360 nan 0.000 0.458 265 A N 0.602 123.439 122.820 0.029 0.000 1.930 265 A HA -0.073 4.247 4.320 0.000 0.000 0.217 265 A C 2.343 179.937 177.584 0.016 0.000 1.175 265 A CA 1.742 53.787 52.037 0.014 0.000 0.627 265 A CB -0.653 18.346 19.000 -0.002 0.000 0.815 265 A HN 0.389 nan 8.150 nan 0.000 0.443 266 R N -0.218 120.296 120.500 0.023 0.000 2.075 266 R HA -0.109 4.231 4.340 0.000 0.000 0.232 266 R C 2.197 178.519 176.300 0.037 0.000 1.126 266 R CA 1.657 57.775 56.100 0.030 0.000 0.963 266 R CB -0.214 30.114 30.300 0.048 0.000 0.858 266 R HN 0.511 nan 8.270 nan 0.000 0.435 267 E N -0.754 119.475 120.200 0.048 0.000 2.070 267 E HA -0.155 4.195 4.350 0.000 0.000 0.197 267 E C 1.923 178.538 176.600 0.025 0.000 1.004 267 E CA 1.099 57.521 56.400 0.037 0.000 0.805 267 E CB -0.918 28.805 29.700 0.039 0.000 0.744 267 E HN 0.759 nan 8.360 nan 0.000 0.451 268 G N 0.193 109.007 108.800 0.023 0.000 2.432 268 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 268 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 268 G C 1.513 176.420 174.900 0.012 0.000 1.135 268 G CA 0.729 45.838 45.100 0.016 0.000 0.767 268 G HN 0.399 nan 8.290 nan 0.000 0.550 269 L N 1.069 122.299 121.223 0.013 0.000 2.492 269 L HA 0.078 4.418 4.340 0.000 0.000 0.223 269 L C 2.745 179.621 176.870 0.010 0.000 1.132 269 L CA 1.289 56.135 54.840 0.010 0.000 0.850 269 L CB 0.049 42.113 42.059 0.008 0.000 0.966 269 L HN 0.367 nan 8.230 nan 0.000 0.454 270 T N -3.733 110.828 114.554 0.013 0.000 3.022 270 T HA 0.332 4.682 4.350 0.000 0.000 0.250 270 T C 0.959 175.664 174.700 0.009 0.000 1.060 270 T CA 0.162 62.269 62.100 0.012 0.000 1.013 270 T CB 0.093 68.970 68.868 0.015 0.000 0.982 270 T HN 0.127 nan 8.240 nan 0.000 0.508 271 A N 1.487 124.313 122.820 0.009 0.000 2.492 271 A HA 0.507 4.827 4.320 0.000 0.000 0.236 271 A C 1.831 179.419 177.584 0.005 0.000 1.078 271 A CA 0.485 52.527 52.037 0.007 0.000 0.773 271 A CB -0.540 18.464 19.000 0.007 0.000 1.023 271 A HN 0.592 nan 8.150 nan 0.000 0.504 272 E N 0.118 120.321 120.200 0.004 0.000 2.114 272 E HA -0.222 4.128 4.350 0.000 0.000 0.199 272 E C 1.255 177.856 176.600 0.002 0.000 1.008 272 E CA 2.014 58.416 56.400 0.003 0.000 0.810 272 E CB -0.391 29.311 29.700 0.002 0.000 0.739 272 E HN 0.767 nan 8.360 nan 0.000 0.456 273 Q N 0.376 120.177 119.800 0.002 0.000 2.456 273 Q HA 0.342 4.682 4.340 0.000 0.000 0.252 273 Q C -2.720 173.281 176.000 0.002 0.000 1.042 273 Q CA -2.409 53.395 55.803 0.001 0.000 0.766 273 Q CB 1.646 30.384 28.738 0.001 0.000 1.196 273 Q HN 0.121 nan 8.270 nan 0.000 0.504 274 P HA -0.017 nan 4.420 nan 0.000 0.261 274 P C -1.086 176.215 177.300 0.002 0.000 1.173 274 P CA 0.375 63.477 63.100 0.003 0.000 0.760 274 P CB 0.447 32.148 31.700 0.002 0.000 0.783 275 N N 2.787 121.489 118.700 0.003 0.000 2.406 275 N HA 0.273 5.013 4.740 0.000 0.000 0.283 275 N C -0.654 174.859 175.510 0.005 0.000 1.074 275 N CA -0.585 52.467 53.050 0.002 0.000 0.916 275 N CB 1.252 39.741 38.487 0.002 0.000 1.639 275 N HN 0.276 nan 8.380 nan 0.000 0.485 276 I N -0.218 120.354 120.570 0.003 0.000 3.491 276 I HA 0.393 4.563 4.170 0.000 0.000 0.332 276 I C 0.975 177.096 176.117 0.007 0.000 1.565 276 I CA -0.485 60.819 61.300 0.006 0.000 1.050 276 I CB 0.607 38.611 38.000 0.006 0.000 1.348 276 I HN 0.316 nan 8.210 nan 0.000 0.506 277 E N 1.953 122.156 120.200 0.005 0.000 2.035 277 E HA -0.338 4.012 4.350 0.000 0.000 0.204 277 E C 2.321 178.929 176.600 0.013 0.000 1.025 277 E CA 3.082 59.484 56.400 0.004 0.000 0.835 277 E CB -0.042 29.660 29.700 0.003 0.000 0.764 277 E HN 0.802 nan 8.360 nan 0.000 0.457 278 Q N 0.924 120.733 119.800 0.015 0.000 2.082 278 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 278 Q C 2.133 178.148 176.000 0.026 0.000 1.002 278 Q CA 2.213 58.029 55.803 0.021 0.000 0.868 278 Q CB -1.222 27.527 28.738 0.019 0.000 0.931 278 Q HN 0.307 nan 8.270 nan 0.000 0.414 279 L N 0.158 121.395 121.223 0.022 0.000 1.976 279 L HA 0.059 4.399 4.340 0.000 0.000 0.209 279 L C 2.820 179.711 176.870 0.035 0.000 1.071 279 L CA 2.662 57.516 54.840 0.025 0.000 0.746 279 L CB -1.009 41.061 42.059 0.017 0.000 0.890 279 L HN 0.494 nan 8.230 nan 0.000 0.432 280 A N -0.669 122.169 122.820 0.030 0.000 1.892 280 A HA -0.288 4.032 4.320 0.000 0.000 0.218 280 A C 2.006 179.633 177.584 0.071 0.000 1.188 280 A CA 2.281 54.340 52.037 0.038 0.000 0.631 280 A CB -1.117 17.888 19.000 0.008 0.000 0.822 280 A HN 0.592 nan 8.150 nan 0.000 0.447 281 D N -0.173 120.261 120.400 0.056 0.000 2.097 281 D HA -0.103 4.537 4.640 0.000 0.000 0.197 281 D C 1.762 178.135 176.300 0.123 0.000 0.984 281 D CA 1.252 55.305 54.000 0.089 0.000 0.826 281 D CB -0.366 40.465 40.800 0.052 0.000 0.973 281 D HN 0.398 nan 8.370 nan 0.000 0.460 282 N N 0.221 118.968 118.700 0.078 0.000 2.188 282 N HA -0.062 4.678 4.740 0.000 0.000 0.184 282 N C 1.910 177.458 175.510 0.063 0.000 1.018 282 N CA 1.220 54.308 53.050 0.063 0.000 0.858 282 N CB -0.619 37.892 38.487 0.039 0.000 0.989 282 N HN 0.237 nan 8.380 nan 0.000 0.426 283 G N -0.026 108.817 108.800 0.070 0.000 2.421 283 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 283 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 283 G C 1.526 176.477 174.900 0.085 0.000 1.171 283 G CA 0.645 45.781 45.100 0.060 0.000 0.775 283 G HN 0.368 nan 8.290 nan 0.000 0.543 284 Y N 1.320 121.625 120.300 0.009 0.000 2.181 284 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 284 Y C 2.984 178.897 175.900 0.021 0.000 1.146 284 Y CA 2.020 60.129 58.100 0.015 0.000 1.164 284 Y CB -0.172 38.295 38.460 0.012 0.000 0.982 284 Y HN 0.120 nan 8.280 nan 0.000 0.515 285 R N 0.021 120.551 120.500 0.049 0.000 2.091 285 R HA -0.136 4.204 4.340 0.000 0.000 0.238 285 R C 2.484 178.739 176.300 -0.074 0.000 1.136 285 R CA 1.856 57.939 56.100 -0.030 0.000 0.959 285 R CB -0.627 29.706 30.300 0.056 0.000 0.856 285 R HN 0.322 nan 8.270 nan 0.000 0.437 286 S N -0.151 115.530 115.700 -0.032 0.000 2.368 286 S HA -0.134 4.336 4.470 0.000 0.000 0.224 286 S C 1.783 176.373 174.600 -0.017 0.000 1.029 286 S CA 1.372 59.562 58.200 -0.018 0.000 0.988 286 S CB -0.272 62.923 63.200 -0.008 0.000 0.838 286 S HN 0.220 nan 8.310 nan 0.000 0.462 287 R N 1.869 122.337 120.500 -0.054 0.000 2.081 287 R HA 0.024 4.364 4.340 0.000 0.000 0.235 287 R C 1.878 178.160 176.300 -0.030 0.000 1.131 287 R CA 1.384 57.471 56.100 -0.022 0.000 0.960 287 R CB -0.826 29.439 30.300 -0.059 0.000 0.856 287 R HN 0.278 nan 8.270 nan 0.000 0.436 288 I N 0.848 121.307 120.570 -0.185 0.000 2.286 288 I HA -0.219 3.951 4.170 0.000 0.000 0.248 288 I C 2.208 178.277 176.117 -0.080 0.000 1.115 288 I CA 1.431 62.623 61.300 -0.180 0.000 1.392 288 I CB -0.986 36.843 38.000 -0.284 0.000 1.065 288 I HN 0.261 nan 8.210 nan 0.000 0.418 289 R N -0.362 120.111 120.500 -0.045 0.000 2.096 289 R HA -0.222 4.118 4.340 0.000 0.000 0.235 289 R C 2.388 178.703 176.300 0.026 0.000 1.127 289 R CA 1.491 57.586 56.100 -0.008 0.000 0.968 289 R CB -0.579 29.725 30.300 0.007 0.000 0.861 289 R HN 0.360 nan 8.270 nan 0.000 0.440 290 Y N 2.089 122.354 120.300 -0.059 0.000 2.200 290 Y HA -0.159 4.392 4.550 0.000 0.000 0.290 290 Y C 1.639 177.513 175.900 -0.043 0.000 1.137 290 Y CA 1.510 59.583 58.100 -0.045 0.000 1.163 290 Y CB -0.112 38.321 38.460 -0.045 0.000 0.988 290 Y HN 0.019 nan 8.280 nan 0.000 0.518 291 E N 0.075 120.171 120.200 -0.173 0.000 2.401 291 E HA -0.077 4.273 4.350 0.000 0.000 0.199 291 E C 1.156 177.631 176.600 -0.208 0.000 1.023 291 E CA 0.511 56.763 56.400 -0.247 0.000 0.859 291 E CB -0.182 29.461 29.700 -0.095 0.000 0.780 291 E HN 0.494 nan 8.360 nan 0.000 0.523 292 A N 0.811 123.536 122.820 -0.157 0.000 2.797 292 A HA 0.473 4.793 4.320 0.000 0.000 0.287 292 A C 0.579 178.088 177.584 -0.125 0.000 1.369 292 A CA 0.374 52.343 52.037 -0.114 0.000 0.968 292 A CB -0.413 18.545 19.000 -0.070 0.000 1.069 292 A HN 0.174 nan 8.150 nan 0.000 0.571 312 P HA 0.121 nan 4.420 nan 0.000 0.272 312 P C -0.809 176.489 177.300 -0.004 0.000 1.230 312 P CA -0.462 62.631 63.100 -0.011 0.000 0.788 312 P CB 0.968 32.653 31.700 -0.024 0.000 0.949 313 V N 2.825 122.740 119.914 0.001 0.000 2.417 313 V HA 0.344 4.464 4.120 0.000 0.000 0.291 313 V C -0.873 175.235 176.094 0.024 0.000 1.024 313 V CA -0.816 61.493 62.300 0.016 0.000 0.861 313 V CB 1.193 33.026 31.823 0.016 0.000 0.985 313 V HN 0.287 nan 8.190 nan 0.000 0.436 314 L N 7.495 128.744 121.223 0.043 0.000 2.305 314 L HA 0.609 4.949 4.340 0.000 0.000 0.284 314 L C 0.278 177.225 176.870 0.130 0.000 1.013 314 L CA -0.042 54.841 54.840 0.071 0.000 0.819 314 L CB 1.683 43.773 42.059 0.052 0.000 1.227 314 L HN 0.568 nan 8.230 nan 0.000 0.417 315 R N 4.502 125.102 120.500 0.166 0.000 2.254 315 R HA 0.711 5.051 4.340 0.000 0.000 0.318 315 R C -1.120 175.447 176.300 0.446 0.000 1.031 315 R CA -0.499 55.778 56.100 0.296 0.000 0.905 315 R CB 0.941 31.348 30.300 0.179 0.000 1.050 315 R HN 0.503 nan 8.270 nan 0.000 0.456 316 L N 1.962 123.436 121.223 0.418 0.000 2.370 316 L HA 0.413 4.753 4.340 0.000 0.000 0.266 316 L C -0.668 176.054 176.870 -0.247 0.000 1.002 316 L CA -1.097 53.860 54.840 0.196 0.000 0.818 316 L CB 2.010 44.201 42.059 0.220 0.000 1.325 316 L HN 0.573 nan 8.230 nan 0.000 0.418 317 H N 2.597 121.327 119.070 -0.566 0.000 2.762 317 H HA 0.428 4.984 4.556 0.000 0.000 0.310 317 H C -2.632 172.293 175.328 -0.673 0.000 1.004 317 H CA -1.963 53.593 56.048 -0.821 0.000 1.267 317 H CB 1.632 30.797 29.762 -0.995 0.000 1.437 317 H HN 0.174 nan 8.280 nan 0.000 0.498 318 P HA 0.122 nan 4.420 nan 0.000 0.261 318 P C 0.796 177.169 177.300 -1.544 0.000 1.183 318 P CA 1.707 63.621 63.100 -1.977 0.000 0.761 318 P CB 0.846 31.654 31.700 -1.487 0.000 0.785 319 G N 1.735 109.719 108.800 -1.360 0.000 2.278 319 G HA2 -0.179 3.781 3.960 0.000 0.000 0.210 319 G HA3 -0.179 3.781 3.960 0.000 0.000 0.210 319 G C 0.235 175.027 174.900 -0.181 0.000 1.000 319 G CA -0.252 44.531 45.100 -0.527 0.000 0.635 319 G HN 0.562 nan 8.290 nan 0.000 0.495 320 T N 4.269 118.734 114.554 -0.149 0.000 2.870 320 T HA 0.481 4.831 4.350 0.000 0.000 0.300 320 T C -2.136 172.670 174.700 0.177 0.000 0.989 320 T CA -0.393 61.749 62.100 0.070 0.000 1.139 320 T CB 1.416 70.344 68.868 0.101 0.000 0.920 320 T HN 0.107 nan 8.240 nan 0.000 0.537 321 P HA -0.011 nan 4.420 nan 0.000 0.261 321 P C 0.371 177.739 177.300 0.114 0.000 1.165 321 P CA 0.378 63.543 63.100 0.109 0.000 0.759 321 P CB 0.155 31.894 31.700 0.066 0.000 0.772 322 N N 0.377 119.119 118.700 0.069 0.000 2.782 322 N HA -0.167 4.573 4.740 0.000 0.000 0.251 322 N C 0.885 176.407 175.510 0.020 0.000 1.101 322 N CA 0.979 54.033 53.050 0.007 0.000 0.764 322 N CB -1.630 36.869 38.487 0.021 0.000 1.122 322 N HN 0.713 nan 8.380 nan 0.000 0.561 323 W N 1.711 122.973 121.300 -0.064 0.000 2.402 323 W HA -0.083 4.577 4.660 0.000 0.000 0.286 323 W C 1.525 177.976 176.519 -0.112 0.000 1.221 323 W CA 1.397 58.691 57.345 -0.085 0.000 1.257 323 W CB -0.572 28.805 29.460 -0.139 0.000 1.120 323 W HN 0.257 nan 8.180 nan 0.000 0.551 324 E N 2.108 121.609 120.200 -1.165 0.000 2.153 324 E HA -0.241 4.109 4.350 0.000 0.000 0.194 324 E C 1.666 178.080 176.600 -0.310 0.000 0.988 324 E CA 1.520 57.240 56.400 -1.133 0.000 0.811 324 E CB -0.825 28.206 29.700 -1.115 0.000 0.746 324 E HN 0.334 nan 8.360 nan 0.000 0.466 325 K N 0.067 120.391 120.400 -0.127 0.000 2.155 325 K HA -0.040 4.281 4.320 0.000 0.000 0.203 325 K C 2.376 178.978 176.600 0.002 0.000 1.052 325 K CA 0.989 57.295 56.287 0.032 0.000 0.948 325 K CB 0.051 32.567 32.500 0.027 0.000 0.728 325 K HN 0.070 nan 8.250 nan 0.000 0.448 326 Q N 0.704 120.500 119.800 -0.007 0.000 2.167 326 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 326 Q C 2.131 178.133 176.000 0.004 0.000 0.970 326 Q CA 1.072 56.920 55.803 0.075 0.000 0.855 326 Q CB -0.086 28.727 28.738 0.125 0.000 0.911 326 Q HN 0.388 nan 8.270 nan 0.000 0.438 327 L N -0.032 121.076 121.223 -0.191 0.000 2.017 327 L HA -0.171 4.169 4.340 0.000 0.000 0.208 327 L C 2.391 179.108 176.870 -0.256 0.000 1.073 327 L CA 0.948 55.534 54.840 -0.423 0.000 0.745 327 L CB -0.475 40.884 42.059 -1.167 0.000 0.894 327 L HN 0.178 nan 8.230 nan 0.000 0.432 328 I N -0.963 119.523 120.570 -0.140 0.000 2.264 328 I HA -0.373 3.797 4.170 0.000 0.000 0.248 328 I C 2.569 178.750 176.117 0.107 0.000 1.111 328 I CA 1.414 62.736 61.300 0.037 0.000 1.382 328 I CB -0.472 37.451 38.000 -0.127 0.000 1.060 328 I HN 0.401 nan 8.210 nan 0.000 0.418 329 H N 0.726 119.784 119.070 -0.020 0.000 2.357 329 H HA -0.139 4.417 4.556 0.000 0.000 0.301 329 H C 2.323 177.669 175.328 0.031 0.000 1.082 329 H CA 1.208 57.260 56.048 0.006 0.000 1.342 329 H CB 0.314 30.081 29.762 0.009 0.000 1.389 329 H HN 0.340 nan 8.280 nan 0.000 0.511 330 A N 0.912 123.734 122.820 0.002 0.000 1.933 330 A HA -0.189 4.131 4.320 0.000 0.000 0.218 330 A C 2.269 179.886 177.584 0.054 0.000 1.175 330 A CA 1.584 53.603 52.037 -0.031 0.000 0.628 330 A CB -0.555 18.456 19.000 0.018 0.000 0.814 330 A HN 0.681 nan 8.150 nan 0.000 0.444 331 E N -0.457 119.822 120.200 0.131 0.000 2.058 331 E HA -0.194 4.156 4.350 0.000 0.000 0.194 331 E C 1.911 178.576 176.600 0.108 0.000 0.997 331 E CA 1.834 58.340 56.400 0.178 0.000 0.801 331 E CB -0.200 29.665 29.700 0.274 0.000 0.746 331 E HN 0.554 nan 8.360 nan 0.000 0.450 332 T N 1.258 115.870 114.554 0.097 0.000 2.746 332 T HA -0.109 4.241 4.350 0.000 0.000 0.267 332 T C 1.843 176.577 174.700 0.057 0.000 1.039 332 T CA 1.025 63.173 62.100 0.080 0.000 1.142 332 T CB -0.113 68.825 68.868 0.116 0.000 0.866 332 T HN 0.158 nan 8.240 nan 0.000 0.444 333 L N 0.330 121.569 121.223 0.025 0.000 2.395 333 L HA 0.215 4.555 4.340 0.000 0.000 0.218 333 L C 1.871 178.747 176.870 0.010 0.000 1.130 333 L CA 0.384 55.219 54.840 -0.008 0.000 0.826 333 L CB -0.492 41.507 42.059 -0.100 0.000 0.941 333 L HN 0.490 nan 8.230 nan 0.000 0.451 334 G N 0.504 109.324 108.800 0.033 0.000 2.249 334 G HA2 -0.284 3.677 3.960 0.000 0.000 0.273 334 G HA3 -0.284 3.677 3.960 0.000 0.000 0.273 334 G C 0.335 175.258 174.900 0.038 0.000 1.036 334 G CA 0.198 45.327 45.100 0.048 0.000 0.824 334 G HN 0.515 nan 8.290 nan 0.000 0.504 335 A N -0.159 122.674 122.820 0.021 0.000 2.340 335 A HA 0.761 5.081 4.320 0.000 0.000 0.268 335 A C 0.928 178.538 177.584 0.043 0.000 1.100 335 A CA 0.294 52.337 52.037 0.010 0.000 0.803 335 A CB 0.339 19.317 19.000 -0.037 0.000 1.043 335 A HN 1.165 nan 8.150 nan 0.000 0.488 336 R N 1.293 121.817 120.500 0.041 0.000 2.549 336 R HA 0.755 5.095 4.340 0.000 0.000 0.267 336 R C -0.353 175.982 176.300 0.059 0.000 1.045 336 R CA -0.477 55.656 56.100 0.056 0.000 1.115 336 R CB 0.596 30.923 30.300 0.046 0.000 1.121 336 R HN 0.777 nan 8.270 nan 0.000 0.543 337 I N -2.457 118.155 120.570 0.070 0.000 2.892 337 I HA 0.551 4.721 4.170 0.000 0.000 0.306 337 I C -1.009 175.152 176.117 0.073 0.000 1.078 337 I CA -1.182 60.173 61.300 0.092 0.000 1.032 337 I CB 2.753 40.840 38.000 0.146 0.000 1.229 337 I HN 0.551 nan 8.210 nan 0.000 0.435 338 E N 3.797 124.061 120.200 0.106 0.000 2.248 338 E HA 0.489 4.839 4.350 0.000 0.000 0.267 338 E C -1.089 175.627 176.600 0.193 0.000 0.877 338 E CA -0.677 55.785 56.400 0.103 0.000 0.759 338 E CB 3.162 32.912 29.700 0.082 0.000 1.182 338 E HN 0.647 nan 8.360 nan 0.000 0.418 339 V N 0.216 120.226 119.914 0.160 0.000 2.581 339 V HA 0.824 4.945 4.120 0.000 0.000 0.303 339 V C -0.331 175.926 176.094 0.271 0.000 1.041 339 V CA -0.723 61.692 62.300 0.191 0.000 0.907 339 V CB 0.652 32.526 31.823 0.085 0.000 0.994 339 V HN 0.645 nan 8.190 nan 0.000 0.442 340 F N 0.000 119.998 119.950 0.080 0.000 2.286 340 F HA 0.000 4.527 4.527 0.000 0.000 0.279 340 F CA 0.000 58.044 58.000 0.073 0.000 1.383 340 F CB 0.000 39.012 39.000 0.021 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574