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 3l52_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXSLEP FGARLSRAXD DRGPLCVGID PHASLLADWG LSDDVAGLER DATA SEQUENCE FSRTVVEALG EHVAVFKPQS AFFERFGSRG VAVLEKTVAE ARAAGALVVX DATA SEQUENCE DAKRGDIGST XAAYAEAFLR KDSPLFSDAL TVSPYLGYGS LRPAVELARE DATA SEQUENCE SGAGLFVLAL TSNPEGGEVQ HAVRTDGRDV AATXLAHLAA ENAGEEPLGS DATA SEQUENCE FGAVVGATLG DLSSYDLDIN GPLLAPGIGA QGAAPADLPG VFGAAVRNVV DATA SEQUENCE PNVSRGVLRH GPDVRALRTA ADRFAEEIRA AVAA 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 177.014 176.870 0.240 0.000 1.165 -4 L CA 0.000 54.956 54.840 0.193 0.000 0.813 -4 L CB 0.000 42.172 42.059 0.187 0.000 0.961 -3 Y N 3.043 123.399 120.300 0.092 0.000 2.578 -3 Y HA 0.487 5.065 4.550 0.047 0.000 0.339 -3 Y C -0.752 175.251 175.900 0.171 0.000 1.231 -3 Y CA 0.031 58.142 58.100 0.018 0.000 1.461 -3 Y CB 0.562 39.024 38.460 0.004 0.000 1.323 -3 Y HN 0.328 nan 8.280 nan 0.000 0.590 -2 F N 2.280 121.563 119.950 -1.111 0.000 2.650 -2 F HA 0.255 4.810 4.527 0.047 0.000 0.310 -2 F C 0.213 175.393 175.800 -1.033 0.000 1.112 -2 F CA -0.976 56.412 58.000 -1.020 0.000 0.986 -2 F CB 1.074 39.852 39.000 -0.370 0.000 1.285 -2 F HN 0.541 nan 8.300 nan 0.000 0.440 -1 Q N 1.534 121.037 119.800 -0.494 0.000 2.291 -1 Q HA 0.201 4.569 4.340 0.047 0.000 0.206 -1 Q C 0.777 176.715 176.000 -0.103 0.000 0.976 -1 Q CA 1.236 56.922 55.803 -0.196 0.000 0.875 -1 Q CB -0.198 28.566 28.738 0.043 0.000 0.927 -1 Q HN 0.920 nan 8.270 nan 0.000 0.450 3 L N 2.861 124.102 121.223 0.030 0.000 2.525 3 L HA 0.109 4.477 4.340 0.047 0.000 0.278 3 L C 0.858 177.761 176.870 0.055 0.000 1.218 3 L CA 0.014 54.891 54.840 0.061 0.000 0.878 3 L CB 0.310 42.450 42.059 0.134 0.000 1.127 3 L HN 0.627 nan 8.230 nan 0.000 0.492 4 E N 4.141 124.365 120.200 0.039 0.000 2.436 4 E HA 0.057 4.435 4.350 0.047 0.000 0.262 4 E C -2.109 174.519 176.600 0.047 0.000 1.063 4 E CA -1.570 54.848 56.400 0.031 0.000 0.944 4 E CB -0.091 29.616 29.700 0.012 0.000 0.950 4 E HN 0.302 nan 8.360 nan 0.000 0.444 5 P HA -0.096 nan 4.420 nan 0.000 0.264 5 P C 0.568 177.888 177.300 0.033 0.000 1.183 5 P CA 0.188 63.311 63.100 0.038 0.000 0.763 5 P CB 0.210 31.920 31.700 0.016 0.000 0.807 6 F N 4.104 123.992 119.950 -0.105 0.000 2.120 6 F HA -0.195 4.360 4.527 0.046 0.000 0.300 6 F C 2.139 177.869 175.800 -0.117 0.000 1.095 6 F CA 2.576 60.503 58.000 -0.122 0.000 1.249 6 F CB -1.031 37.852 39.000 -0.195 0.000 0.995 6 F HN 0.381 nan 8.300 nan 0.000 0.480 7 G N -0.390 108.243 108.800 -0.278 0.000 2.446 7 G HA2 -0.251 3.737 3.960 0.047 0.000 0.217 7 G HA3 -0.251 3.737 3.960 0.047 0.000 0.217 7 G C 1.831 176.562 174.900 -0.283 0.000 1.168 7 G CA 1.021 45.920 45.100 -0.335 0.000 0.771 7 G HN 0.654 nan 8.290 nan 0.000 0.551 8 A N 0.680 123.395 122.820 -0.175 0.000 1.898 8 A HA 0.032 4.380 4.320 0.047 0.000 0.216 8 A C 2.457 179.952 177.584 -0.148 0.000 1.181 8 A CA 1.542 53.504 52.037 -0.126 0.000 0.620 8 A CB -0.353 18.606 19.000 -0.067 0.000 0.819 8 A HN 0.356 nan 8.150 nan 0.000 0.442 9 R N -1.107 119.294 120.500 -0.166 0.000 2.096 9 R HA -0.094 4.274 4.340 0.047 0.000 0.235 9 R C 2.122 178.292 176.300 -0.216 0.000 1.127 9 R CA 1.400 57.415 56.100 -0.142 0.000 0.968 9 R CB -0.566 29.694 30.300 -0.067 0.000 0.861 9 R HN 0.502 nan 8.270 nan 0.000 0.440 10 L N 0.782 121.751 121.223 -0.424 0.000 2.027 10 L HA -0.098 4.270 4.340 0.047 0.000 0.206 10 L C 2.013 178.739 176.870 -0.240 0.000 1.074 10 L CA 1.798 56.381 54.840 -0.427 0.000 0.745 10 L CB -0.470 41.106 42.059 -0.805 0.000 0.898 10 L HN -0.034 nan 8.230 nan 0.000 0.433 11 S N -0.291 115.279 115.700 -0.217 0.000 2.359 11 S HA -0.259 4.239 4.470 0.047 0.000 0.224 11 S C 2.097 176.637 174.600 -0.099 0.000 1.035 11 S CA 1.733 59.853 58.200 -0.133 0.000 1.018 11 S CB -0.456 62.677 63.200 -0.112 0.000 0.876 11 S HN 0.493 nan 8.310 nan 0.000 0.448 12 R N 1.394 121.836 120.500 -0.097 0.000 2.081 12 R HA 0.037 4.405 4.340 0.047 0.000 0.235 12 R C 1.133 177.395 176.300 -0.064 0.000 1.131 12 R CA 0.986 57.045 56.100 -0.068 0.000 0.960 12 R CB -0.423 29.841 30.300 -0.059 0.000 0.856 12 R HN 0.394 nan 8.270 nan 0.000 0.436 16 D N 0.891 121.274 120.400 -0.029 0.000 2.103 16 D HA 0.046 4.714 4.640 0.047 0.000 0.199 16 D C 1.690 177.980 176.300 -0.017 0.000 0.978 16 D CA 0.958 54.945 54.000 -0.022 0.000 0.829 16 D CB 0.190 40.975 40.800 -0.025 0.000 0.981 16 D HN 0.164 nan 8.370 nan 0.000 0.464 17 R N -0.497 119.989 120.500 -0.024 0.000 2.308 17 R HA 0.396 4.764 4.340 0.047 0.000 0.202 17 R C 0.585 176.877 176.300 -0.014 0.000 0.898 17 R CA 0.407 56.497 56.100 -0.017 0.000 1.046 17 R CB 1.249 31.527 30.300 -0.035 0.000 1.026 17 R HN 0.131 nan 8.270 nan 0.000 0.512 18 G N 2.159 110.948 108.800 -0.019 0.000 2.587 18 G HA2 -0.122 3.867 3.960 0.047 0.000 0.686 18 G HA3 -0.122 3.867 3.960 0.047 0.000 0.686 18 G C -2.975 171.913 174.900 -0.021 0.000 1.236 18 G CA -1.168 43.925 45.100 -0.012 0.000 0.820 18 G HN -0.101 nan 8.290 nan 0.000 0.645 19 P HA 0.498 nan 4.420 nan 0.000 0.247 19 P C -0.726 176.565 177.300 -0.016 0.000 1.756 19 P CA -0.030 63.056 63.100 -0.023 0.000 1.117 19 P CB 0.632 32.322 31.700 -0.018 0.000 1.869 20 L N 3.719 124.921 121.223 -0.034 0.000 2.513 20 L HA 0.496 4.865 4.340 0.047 0.000 0.261 20 L C -1.690 175.135 176.870 -0.076 0.000 0.945 20 L CA -0.710 54.107 54.840 -0.039 0.000 0.848 20 L CB 1.996 44.050 42.059 -0.009 0.000 1.334 20 L HN 0.262 nan 8.230 nan 0.000 0.407 21 C N 4.822 124.074 119.300 -0.079 0.000 2.379 21 C HA 0.882 5.370 4.460 0.047 0.000 0.323 21 C C -0.658 174.300 174.990 -0.053 0.000 1.262 21 C CA -0.422 58.548 59.018 -0.080 0.000 1.581 21 C CB 0.873 28.567 27.740 -0.078 0.000 2.221 21 C HN 0.622 nan 8.230 nan 0.000 0.497 22 V N 6.156 126.066 119.914 -0.008 0.000 2.398 22 V HA 0.596 4.745 4.120 0.047 0.000 0.286 22 V C 1.127 177.353 176.094 0.221 0.000 1.026 22 V CA 0.016 62.374 62.300 0.097 0.000 0.868 22 V CB 1.377 33.295 31.823 0.158 0.000 0.982 22 V HN 1.151 nan 8.190 nan 0.000 0.443 23 G N 4.456 113.347 108.800 0.152 0.000 2.491 23 G HA2 0.467 4.456 3.960 0.047 0.000 0.242 23 G HA3 0.467 4.456 3.960 0.047 0.000 0.242 23 G C -0.361 174.673 174.900 0.224 0.000 1.266 23 G CA -0.364 44.840 45.100 0.173 0.000 0.844 23 G HN 0.682 nan 8.290 nan 0.000 0.571 24 I N 1.878 122.583 120.570 0.225 0.000 2.388 24 I HA 0.200 4.398 4.170 0.047 0.000 0.281 24 I C -0.824 175.475 176.117 0.303 0.000 1.046 24 I CA -0.432 61.022 61.300 0.256 0.000 1.187 24 I CB 1.291 39.399 38.000 0.180 0.000 1.351 24 I HN 0.261 nan 8.210 nan 0.000 0.472 25 D N 8.117 128.618 120.400 0.169 0.000 2.502 25 D HA 0.197 4.865 4.640 0.047 0.000 0.301 25 D C -2.244 173.539 176.300 -0.862 0.000 1.202 25 D CA -1.069 52.884 54.000 -0.078 0.000 0.878 25 D CB 1.321 42.108 40.800 -0.021 0.000 1.062 25 D HN 0.289 nan 8.370 nan 0.000 0.499 26 P HA 0.054 nan 4.420 nan 0.000 0.218 26 P C -0.180 176.418 177.300 -1.170 0.000 1.793 26 P CA -0.281 61.889 63.100 -1.549 0.000 0.941 26 P CB -0.708 30.273 31.700 -1.198 0.000 1.919 27 H N -0.956 117.357 119.070 -1.262 0.000 2.603 27 H HA 0.494 5.078 4.556 0.047 0.000 0.370 27 H C 1.523 176.492 175.328 -0.599 0.000 1.225 27 H CA -0.483 54.928 56.048 -1.061 0.000 1.410 27 H CB 0.082 29.070 29.762 -1.289 0.000 1.495 27 H HN 0.044 nan 8.280 nan 0.000 0.602 28 A N 1.648 124.362 122.820 -0.178 0.000 1.948 28 A HA -0.241 4.108 4.320 0.047 0.000 0.220 28 A C 2.308 179.849 177.584 -0.071 0.000 1.177 28 A CA 2.087 54.056 52.037 -0.114 0.000 0.636 28 A CB -1.310 17.651 19.000 -0.065 0.000 0.815 28 A HN 0.753 nan 8.150 nan 0.000 0.449 29 S N -0.325 115.392 115.700 0.028 0.000 2.348 29 S HA -0.110 4.388 4.470 0.047 0.000 0.221 29 S C 1.854 176.471 174.600 0.029 0.000 1.033 29 S CA 1.489 59.718 58.200 0.048 0.000 1.010 29 S CB -0.454 62.760 63.200 0.023 0.000 0.891 29 S HN 0.512 nan 8.310 nan 0.000 0.442 30 L N 1.022 122.207 121.223 -0.063 0.000 2.093 30 L HA -0.064 4.304 4.340 0.047 0.000 0.208 30 L C 2.203 178.894 176.870 -0.299 0.000 1.085 30 L CA 0.843 55.532 54.840 -0.251 0.000 0.755 30 L CB -0.427 41.242 42.059 -0.651 0.000 0.904 30 L HN 0.305 nan 8.230 nan 0.000 0.435 31 L N -0.736 120.238 121.223 -0.415 0.000 2.012 31 L HA -0.237 4.131 4.340 0.047 0.000 0.210 31 L C 2.872 179.731 176.870 -0.019 0.000 1.073 31 L CA 1.346 56.024 54.840 -0.270 0.000 0.748 31 L CB -0.831 41.062 42.059 -0.275 0.000 0.891 31 L HN 0.259 nan 8.230 nan 0.000 0.431 32 A N -0.021 122.790 122.820 -0.014 0.000 1.883 32 A HA -0.260 4.088 4.320 0.047 0.000 0.217 32 A C 1.911 179.557 177.584 0.104 0.000 1.186 32 A CA 2.151 54.213 52.037 0.041 0.000 0.624 32 A CB -0.642 18.370 19.000 0.020 0.000 0.822 32 A HN 0.385 nan 8.150 nan 0.000 0.444 33 D N -1.327 119.154 120.400 0.135 0.000 2.149 33 D HA -0.167 4.501 4.640 0.047 0.000 0.198 33 D C 1.210 177.701 176.300 0.318 0.000 0.990 33 D CA 0.998 55.121 54.000 0.205 0.000 0.839 33 D CB -0.337 40.603 40.800 0.233 0.000 0.948 33 D HN 0.725 nan 8.370 nan 0.000 0.460 34 W N 0.506 121.833 121.300 0.046 0.000 3.180 34 W HA 0.329 5.017 4.660 0.048 0.000 0.254 34 W C 1.401 177.942 176.519 0.037 0.000 1.318 34 W CA 0.484 57.864 57.345 0.058 0.000 1.608 34 W CB -0.484 29.051 29.460 0.124 0.000 1.124 34 W HN 0.052 nan 8.180 nan 0.000 0.694 35 G N 0.748 109.681 108.800 0.221 0.000 2.198 35 G HA2 -0.300 3.688 3.960 0.047 0.000 0.260 35 G HA3 -0.300 3.688 3.960 0.047 0.000 0.260 35 G C -0.079 174.894 174.900 0.122 0.000 1.025 35 G CA 0.012 45.189 45.100 0.129 0.000 0.769 35 G HN 0.204 nan 8.290 nan 0.000 0.507 36 L N 0.610 121.917 121.223 0.140 0.000 2.334 36 L HA 0.666 5.034 4.340 0.047 0.000 0.270 36 L C 1.215 178.102 176.870 0.029 0.000 1.018 36 L CA -0.584 54.311 54.840 0.091 0.000 0.811 36 L CB 1.775 43.903 42.059 0.115 0.000 1.271 36 L HN 0.346 nan 8.230 nan 0.000 0.443 37 S N -1.337 114.365 115.700 0.003 0.000 2.592 37 S HA 0.084 4.583 4.470 0.047 0.000 0.271 37 S C -0.213 174.364 174.600 -0.038 0.000 1.326 37 S CA -0.771 57.419 58.200 -0.016 0.000 1.024 37 S CB 1.252 64.437 63.200 -0.025 0.000 0.921 37 S HN 0.609 nan 8.310 nan 0.000 0.527 38 D N 1.498 121.893 120.400 -0.008 0.000 2.713 38 D HA 0.305 4.973 4.640 0.047 0.000 0.229 38 D C -0.583 175.765 176.300 0.080 0.000 1.136 38 D CA -0.158 53.870 54.000 0.047 0.000 1.010 38 D CB -0.640 40.198 40.800 0.063 0.000 1.084 38 D HN 0.670 nan 8.370 nan 0.000 0.495 39 D N -1.800 118.505 120.400 -0.159 0.000 2.759 39 D HA 0.053 4.721 4.640 0.047 0.000 0.321 39 D C 0.915 176.645 176.300 -0.950 0.000 1.267 39 D CA -0.761 52.931 54.000 -0.513 0.000 0.933 39 D CB 0.435 41.097 40.800 -0.231 0.000 1.431 39 D HN -0.116 nan 8.370 nan 0.000 0.504 40 V N 0.208 119.545 119.914 -0.961 0.000 2.332 40 V HA -0.189 3.959 4.120 0.047 0.000 0.248 40 V C 2.504 178.390 176.094 -0.347 0.000 1.055 40 V CA 2.822 64.709 62.300 -0.688 0.000 1.038 40 V CB -1.170 30.431 31.823 -0.369 0.000 0.651 40 V HN 0.763 nan 8.190 nan 0.000 0.450 41 A N 0.402 123.074 122.820 -0.246 0.000 1.877 41 A HA -0.118 4.230 4.320 0.047 0.000 0.216 41 A C 2.435 179.954 177.584 -0.108 0.000 1.186 41 A CA 2.059 54.018 52.037 -0.130 0.000 0.620 41 A CB -1.250 17.697 19.000 -0.089 0.000 0.822 41 A HN 0.531 nan 8.150 nan 0.000 0.443 42 G N -0.278 108.437 108.800 -0.143 0.000 2.418 42 G HA2 -0.134 3.854 3.960 0.047 0.000 0.217 42 G HA3 -0.134 3.854 3.960 0.047 0.000 0.217 42 G C 1.513 176.348 174.900 -0.107 0.000 1.158 42 G CA 1.139 46.182 45.100 -0.094 0.000 0.771 42 G HN 0.512 nan 8.290 nan 0.000 0.545 43 L N 0.609 121.705 121.223 -0.211 0.000 2.013 43 L HA -0.091 4.278 4.340 0.047 0.000 0.212 43 L C 2.629 179.469 176.870 -0.050 0.000 1.073 43 L CA 2.804 57.523 54.840 -0.202 0.000 0.753 43 L CB -0.512 41.397 42.059 -0.250 0.000 0.890 43 L HN 0.437 nan 8.230 nan 0.000 0.432 44 E N -0.970 119.210 120.200 -0.033 0.000 2.072 44 E HA -0.298 4.080 4.350 0.047 0.000 0.191 44 E C 2.337 178.977 176.600 0.066 0.000 0.985 44 E CA 0.936 57.358 56.400 0.037 0.000 0.801 44 E CB -0.096 29.609 29.700 0.008 0.000 0.750 44 E HN 0.327 nan 8.360 nan 0.000 0.452 45 R N 0.167 120.703 120.500 0.060 0.000 2.073 45 R HA -0.155 4.213 4.340 0.047 0.000 0.234 45 R C 2.071 178.462 176.300 0.152 0.000 1.134 45 R CA 1.700 57.859 56.100 0.098 0.000 0.952 45 R CB -1.068 29.293 30.300 0.101 0.000 0.850 45 R HN 0.288 nan 8.270 nan 0.000 0.433 46 F N 0.578 120.498 119.950 -0.050 0.000 2.069 46 F HA -0.208 4.347 4.527 0.047 0.000 0.298 46 F C 2.132 177.862 175.800 -0.117 0.000 1.113 46 F CA 2.261 60.140 58.000 -0.201 0.000 1.214 46 F CB -0.577 38.118 39.000 -0.507 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 S N 0.306 116.124 115.700 0.197 0.000 2.368 47 S HA -0.218 4.280 4.470 0.047 0.000 0.225 47 S C 2.056 176.670 174.600 0.022 0.000 1.030 47 S CA 1.346 59.633 58.200 0.146 0.000 0.999 47 S CB -0.486 62.879 63.200 0.276 0.000 0.844 47 S HN 0.414 nan 8.310 nan 0.000 0.459 48 R N 0.878 121.407 120.500 0.049 0.000 2.073 48 R HA -0.110 4.258 4.340 0.047 0.000 0.234 48 R C 2.156 178.470 176.300 0.024 0.000 1.134 48 R CA 1.881 58.000 56.100 0.032 0.000 0.952 48 R CB -0.675 29.654 30.300 0.047 0.000 0.850 48 R HN 0.301 nan 8.270 nan 0.000 0.433 49 T N 0.394 114.976 114.554 0.047 0.000 2.746 49 T HA -0.097 4.281 4.350 0.047 0.000 0.267 49 T C 1.819 176.545 174.700 0.044 0.000 1.039 49 T CA 1.440 63.583 62.100 0.071 0.000 1.142 49 T CB -0.135 68.841 68.868 0.178 0.000 0.866 49 T HN 0.048 nan 8.240 nan 0.000 0.444 50 V N 1.221 121.115 119.914 -0.033 0.000 2.287 50 V HA -0.152 3.996 4.120 0.047 0.000 0.248 50 V C 2.644 178.728 176.094 -0.016 0.000 1.053 50 V CA 1.451 63.723 62.300 -0.048 0.000 1.027 50 V CB -0.664 31.028 31.823 -0.218 0.000 0.646 50 V HN 0.322 nan 8.190 nan 0.000 0.447 51 V N -0.372 119.477 119.914 -0.109 0.000 2.427 51 V HA -0.218 3.931 4.120 0.047 0.000 0.248 51 V C 2.362 178.507 176.094 0.086 0.000 1.051 51 V CA 1.824 64.090 62.300 -0.057 0.000 1.048 51 V CB -0.635 31.115 31.823 -0.123 0.000 0.666 51 V HN 0.604 nan 8.190 nan 0.000 0.456 52 E N 0.450 120.686 120.200 0.059 0.000 2.077 52 E HA -0.182 4.196 4.350 0.047 0.000 0.193 52 E C 2.324 178.991 176.600 0.112 0.000 0.989 52 E CA 1.361 57.805 56.400 0.073 0.000 0.800 52 E CB -0.304 29.427 29.700 0.052 0.000 0.746 52 E HN 0.600 nan 8.360 nan 0.000 0.452 53 A N 0.481 123.373 122.820 0.119 0.000 1.929 53 A HA -0.060 4.288 4.320 0.047 0.000 0.216 53 A C 1.970 179.706 177.584 0.253 0.000 1.176 53 A CA 1.014 53.136 52.037 0.142 0.000 0.628 53 A CB -0.076 18.977 19.000 0.088 0.000 0.816 53 A HN 0.145 nan 8.150 nan 0.000 0.444 54 L N -2.016 119.389 121.223 0.303 0.000 2.781 54 L HA 0.203 4.571 4.340 0.047 0.000 0.245 54 L C 2.414 179.477 176.870 0.321 0.000 1.118 54 L CA 0.419 55.483 54.840 0.373 0.000 0.918 54 L CB -0.114 42.189 42.059 0.406 0.000 1.246 54 L HN 0.407 nan 8.230 nan 0.000 0.526 55 G N 0.576 109.584 108.800 0.348 0.000 2.469 55 G HA2 -0.242 3.746 3.960 0.047 0.000 0.220 55 G HA3 -0.242 3.746 3.960 0.047 0.000 0.220 55 G C 1.270 176.175 174.900 0.010 0.000 1.136 55 G CA 0.710 45.989 45.100 0.298 0.000 0.759 55 G HN 0.422 nan 8.290 nan 0.000 0.562 56 E N -0.835 119.242 120.200 -0.204 0.000 2.489 56 E HA 0.078 4.456 4.350 0.047 0.000 0.193 56 E C 1.433 177.732 176.600 -0.502 0.000 1.057 56 E CA 0.184 56.341 56.400 -0.405 0.000 0.866 56 E CB 0.148 29.525 29.700 -0.537 0.000 0.916 56 E HN 0.707 nan 8.360 nan 0.000 0.500 57 H N -1.225 117.835 119.070 -0.017 0.000 3.017 57 H HA 0.091 4.675 4.556 0.047 0.000 0.255 57 H C 0.553 175.831 175.328 -0.084 0.000 0.990 57 H CA -0.147 55.880 56.048 -0.035 0.000 1.205 57 H CB 0.960 30.716 29.762 -0.009 0.000 1.460 57 H HN -0.045 nan 8.280 nan 0.000 0.478 58 V N -0.668 119.193 119.914 -0.088 0.000 2.612 58 V HA 0.694 4.842 4.120 0.047 0.000 0.301 58 V C 1.169 177.116 176.094 -0.243 0.000 1.046 58 V CA -0.195 61.983 62.300 -0.204 0.000 0.946 58 V CB 1.637 33.227 31.823 -0.389 0.000 1.003 58 V HN 0.238 nan 8.190 nan 0.000 0.459 59 A N 3.682 126.398 122.820 -0.174 0.000 1.898 59 A HA 0.304 4.652 4.320 0.047 0.000 0.216 59 A C 0.941 178.429 177.584 -0.161 0.000 1.181 59 A CA 1.785 53.740 52.037 -0.135 0.000 0.620 59 A CB -0.324 18.621 19.000 -0.091 0.000 0.819 59 A HN 1.259 nan 8.150 nan 0.000 0.442 60 V N -1.429 118.354 119.914 -0.219 0.000 2.888 60 V HA 0.549 4.697 4.120 0.047 0.000 0.309 60 V C -1.389 174.553 176.094 -0.254 0.000 1.114 60 V CA -0.765 61.443 62.300 -0.154 0.000 0.940 60 V CB 1.763 33.561 31.823 -0.042 0.000 1.021 60 V HN 0.247 nan 8.190 nan 0.000 0.426 61 F N 1.931 121.890 119.950 0.015 0.000 2.507 61 F HA 0.668 5.223 4.527 0.046 0.000 0.327 61 F C 0.266 176.063 175.800 -0.006 0.000 1.068 61 F CA -0.931 57.076 58.000 0.013 0.000 0.965 61 F CB 1.974 40.989 39.000 0.024 0.000 1.192 61 F HN 0.359 nan 8.300 nan 0.000 0.476 62 K N 4.697 125.236 120.400 0.232 0.000 2.579 62 K HA 0.374 4.723 4.320 0.047 0.000 0.225 62 K C -2.916 173.749 176.600 0.108 0.000 0.992 62 K CA -1.981 54.363 56.287 0.095 0.000 1.018 62 K CB 0.994 33.503 32.500 0.015 0.000 1.249 62 K HN 0.156 nan 8.250 nan 0.000 0.489 63 P HA -0.002 nan 4.420 nan 0.000 0.271 63 P C -1.091 176.267 177.300 0.097 0.000 1.216 63 P CA -0.306 62.861 63.100 0.112 0.000 0.776 63 P CB 1.150 32.812 31.700 -0.063 0.000 0.881 64 Q N 2.061 122.000 119.800 0.231 0.000 2.390 64 Q HA 0.201 4.569 4.340 0.047 0.000 0.249 64 Q C 1.225 177.293 176.000 0.113 0.000 0.996 64 Q CA -0.033 55.815 55.803 0.075 0.000 0.899 64 Q CB 0.331 29.078 28.738 0.014 0.000 1.216 64 Q HN 0.358 nan 8.270 nan 0.000 0.465 65 S N 3.378 119.074 115.700 -0.008 0.000 2.387 65 S HA -0.244 4.254 4.470 0.047 0.000 0.230 65 S C 1.554 176.196 174.600 0.070 0.000 1.035 65 S CA 1.704 59.933 58.200 0.049 0.000 1.014 65 S CB -0.199 62.968 63.200 -0.055 0.000 0.836 65 S HN 0.784 nan 8.310 nan 0.000 0.466 66 A N 0.306 123.021 122.820 -0.175 0.000 1.978 66 A HA -0.006 4.342 4.320 0.047 0.000 0.220 66 A C 1.743 179.216 177.584 -0.185 0.000 1.170 66 A CA 1.539 53.427 52.037 -0.249 0.000 0.636 66 A CB -0.893 17.846 19.000 -0.434 0.000 0.810 66 A HN 0.615 nan 8.150 nan 0.000 0.448 67 F N -1.513 118.437 119.950 -0.001 0.000 2.502 67 F HA 0.065 4.621 4.527 0.048 0.000 0.298 67 F C 1.674 177.310 175.800 -0.273 0.000 1.111 67 F CA 0.299 58.187 58.000 -0.188 0.000 1.445 67 F CB -0.794 38.041 39.000 -0.276 0.000 1.081 67 F HN 0.241 nan 8.300 nan 0.000 0.558 68 F N 0.010 120.028 119.950 0.115 0.000 2.317 68 F HA 0.036 4.591 4.527 0.046 0.000 0.290 68 F C 2.157 178.013 175.800 0.093 0.000 1.075 68 F CA 0.521 58.609 58.000 0.146 0.000 1.380 68 F CB -0.678 38.392 39.000 0.116 0.000 1.093 68 F HN -0.114 nan 8.300 nan 0.000 0.524 69 E N 0.849 121.172 120.200 0.205 0.000 2.204 69 E HA -0.205 4.173 4.350 0.047 0.000 0.195 69 E C 2.118 178.718 176.600 0.001 0.000 0.990 69 E CA 0.909 57.370 56.400 0.101 0.000 0.821 69 E CB -0.248 29.486 29.700 0.056 0.000 0.750 69 E HN 0.471 nan 8.360 nan 0.000 0.477 70 R N 0.245 120.664 120.500 -0.136 0.000 2.241 70 R HA -0.099 4.270 4.340 0.047 0.000 0.224 70 R C 0.906 176.973 176.300 -0.388 0.000 1.101 70 R CA 1.061 56.974 56.100 -0.311 0.000 0.995 70 R CB -0.252 29.768 30.300 -0.466 0.000 0.870 70 R HN 0.098 nan 8.270 nan 0.000 0.463 71 F N 1.193 121.163 119.950 0.033 0.000 2.641 71 F HA 0.383 4.939 4.527 0.048 0.000 0.302 71 F C 1.557 177.380 175.800 0.039 0.000 1.098 71 F CA 0.169 58.184 58.000 0.026 0.000 1.318 71 F CB 0.377 39.386 39.000 0.015 0.000 1.035 71 F HN 0.351 nan 8.300 nan 0.000 0.551 72 G N 0.939 109.833 108.800 0.157 0.000 2.569 72 G HA2 -0.372 3.616 3.960 0.047 0.000 0.259 72 G HA3 -0.372 3.616 3.960 0.047 0.000 0.259 72 G C 1.258 176.236 174.900 0.129 0.000 1.263 72 G CA 0.409 45.580 45.100 0.118 0.000 0.928 72 G HN 0.453 nan 8.290 nan 0.000 0.572 73 S N -0.095 115.661 115.700 0.094 0.000 2.383 73 S HA -0.155 4.343 4.470 0.047 0.000 0.229 73 S C 2.152 176.808 174.600 0.092 0.000 1.030 73 S CA 1.975 60.223 58.200 0.080 0.000 1.002 73 S CB -0.300 62.932 63.200 0.053 0.000 0.829 73 S HN 0.801 nan 8.310 nan 0.000 0.467 74 R N 1.049 121.609 120.500 0.099 0.000 2.092 74 R HA 0.042 4.410 4.340 0.047 0.000 0.231 74 R C 2.750 179.128 176.300 0.131 0.000 1.119 74 R CA 1.108 57.261 56.100 0.088 0.000 0.970 74 R CB -0.933 29.402 30.300 0.059 0.000 0.864 74 R HN 0.601 nan 8.270 nan 0.000 0.440 75 G N 0.490 109.418 108.800 0.214 0.000 2.402 75 G HA2 -0.187 3.801 3.960 0.047 0.000 0.216 75 G HA3 -0.187 3.801 3.960 0.047 0.000 0.216 75 G C 1.447 176.540 174.900 0.321 0.000 1.162 75 G CA 0.543 45.838 45.100 0.324 0.000 0.777 75 G HN 0.113 nan 8.290 nan 0.000 0.539 76 V N 1.598 121.641 119.914 0.216 0.000 2.490 76 V HA -0.128 4.020 4.120 0.047 0.000 0.250 76 V C 3.286 179.433 176.094 0.087 0.000 1.061 76 V CA 1.859 64.242 62.300 0.138 0.000 1.064 76 V CB -0.780 31.103 31.823 0.100 0.000 0.670 76 V HN 0.471 nan 8.190 nan 0.000 0.461 77 A N -0.078 122.797 122.820 0.092 0.000 1.902 77 A HA -0.150 4.198 4.320 0.047 0.000 0.217 77 A C 2.398 180.025 177.584 0.071 0.000 1.181 77 A CA 2.004 54.079 52.037 0.063 0.000 0.623 77 A CB -0.651 18.382 19.000 0.055 0.000 0.818 77 A HN 0.341 nan 8.150 nan 0.000 0.443 78 V N -0.225 119.764 119.914 0.125 0.000 2.343 78 V HA -0.237 3.912 4.120 0.047 0.000 0.247 78 V C 2.488 178.649 176.094 0.112 0.000 1.051 78 V CA 1.939 64.335 62.300 0.159 0.000 1.036 78 V CB -0.803 31.172 31.823 0.254 0.000 0.654 78 V HN 0.593 nan 8.190 nan 0.000 0.451 79 L N 0.402 121.638 121.223 0.021 0.000 2.046 79 L HA -0.180 4.188 4.340 0.047 0.000 0.208 79 L C 2.369 179.131 176.870 -0.180 0.000 1.077 79 L CA 1.961 56.575 54.840 -0.376 0.000 0.747 79 L CB -0.794 40.936 42.059 -0.549 0.000 0.896 79 L HN 0.388 nan 8.230 nan 0.000 0.432 80 E N -0.500 119.662 120.200 -0.064 0.000 2.070 80 E HA -0.274 4.104 4.350 0.047 0.000 0.197 80 E C 2.171 178.764 176.600 -0.011 0.000 1.004 80 E CA 1.762 58.149 56.400 -0.023 0.000 0.805 80 E CB -0.157 29.545 29.700 0.003 0.000 0.744 80 E HN 0.498 nan 8.360 nan 0.000 0.451 81 K N 0.009 120.410 120.400 0.002 0.000 2.057 81 K HA -0.084 4.264 4.320 0.047 0.000 0.206 81 K C 2.322 178.923 176.600 0.000 0.000 1.050 81 K CA 1.505 57.800 56.287 0.013 0.000 0.935 81 K CB -0.139 32.378 32.500 0.027 0.000 0.715 81 K HN 0.080 nan 8.250 nan 0.000 0.439 82 T N 1.173 115.717 114.554 -0.018 0.000 2.708 82 T HA -0.117 4.261 4.350 0.047 0.000 0.266 82 T C 2.051 176.711 174.700 -0.067 0.000 1.037 82 T CA 1.286 63.359 62.100 -0.044 0.000 1.146 82 T CB -0.224 68.617 68.868 -0.046 0.000 0.865 82 T HN -0.057 nan 8.240 nan 0.000 0.435 83 V N 1.719 121.590 119.914 -0.072 0.000 2.295 83 V HA -0.167 3.981 4.120 0.047 0.000 0.246 83 V C 2.904 179.004 176.094 0.011 0.000 1.049 83 V CA 1.690 63.967 62.300 -0.038 0.000 1.024 83 V CB -1.260 30.539 31.823 -0.040 0.000 0.648 83 V HN 0.536 nan 8.190 nan 0.000 0.447 84 A N -0.212 122.620 122.820 0.021 0.000 1.883 84 A HA -0.275 4.074 4.320 0.047 0.000 0.217 84 A C 2.165 179.775 177.584 0.044 0.000 1.186 84 A CA 2.102 54.166 52.037 0.045 0.000 0.624 84 A CB -0.524 18.502 19.000 0.043 0.000 0.822 84 A HN 0.631 nan 8.150 nan 0.000 0.444 85 E N -0.309 119.909 120.200 0.029 0.000 2.077 85 E HA -0.077 4.302 4.350 0.047 0.000 0.193 85 E C 2.328 178.961 176.600 0.055 0.000 0.989 85 E CA 0.979 57.399 56.400 0.033 0.000 0.800 85 E CB -0.308 29.402 29.700 0.018 0.000 0.746 85 E HN 0.618 nan 8.360 nan 0.000 0.452 86 A N 1.507 124.361 122.820 0.058 0.000 1.877 86 A HA -0.205 4.143 4.320 0.047 0.000 0.216 86 A C 2.067 179.744 177.584 0.155 0.000 1.186 86 A CA 1.436 53.568 52.037 0.158 0.000 0.620 86 A CB -0.398 18.713 19.000 0.185 0.000 0.822 86 A HN 0.080 nan 8.150 nan 0.000 0.443 87 R N -0.570 119.993 120.500 0.105 0.000 2.092 87 R HA -0.008 4.360 4.340 0.047 0.000 0.231 87 R C 2.412 178.757 176.300 0.075 0.000 1.119 87 R CA 1.036 57.188 56.100 0.087 0.000 0.970 87 R CB -0.456 29.889 30.300 0.074 0.000 0.864 87 R HN 0.502 nan 8.270 nan 0.000 0.440 88 A N 1.431 124.292 122.820 0.068 0.000 1.972 88 A HA -0.068 4.280 4.320 0.047 0.000 0.219 88 A C 2.236 179.844 177.584 0.041 0.000 1.169 88 A CA 1.596 53.664 52.037 0.052 0.000 0.635 88 A CB -0.397 18.630 19.000 0.045 0.000 0.810 88 A HN 0.372 nan 8.150 nan 0.000 0.446 89 A N -1.979 120.871 122.820 0.051 0.000 2.235 89 A HA 0.396 4.744 4.320 0.047 0.000 0.208 89 A C 1.811 179.403 177.584 0.012 0.000 1.172 89 A CA 1.268 53.324 52.037 0.031 0.000 0.786 89 A CB -0.846 18.187 19.000 0.055 0.000 0.804 89 A HN 1.861 nan 8.150 nan 0.000 0.479 90 G N -2.307 106.510 108.800 0.028 0.000 2.175 90 G HA2 0.104 4.093 3.960 0.047 0.000 0.244 90 G HA3 0.104 4.093 3.960 0.047 0.000 0.244 90 G C 0.381 175.283 174.900 0.003 0.000 0.982 90 G CA 0.215 45.322 45.100 0.011 0.000 0.641 90 G HN 1.563 nan 8.290 nan 0.000 0.527 91 A N 0.336 123.171 122.820 0.025 0.000 2.354 91 A HA 0.751 5.099 4.320 0.047 0.000 0.269 91 A C 0.709 178.320 177.584 0.046 0.000 1.109 91 A CA -0.256 51.775 52.037 -0.010 0.000 0.800 91 A CB 0.443 19.426 19.000 -0.029 0.000 1.045 91 A HN 0.795 nan 8.150 nan 0.000 0.489 92 L N 1.860 123.097 121.223 0.024 0.000 2.417 92 L HA 0.365 4.733 4.340 0.047 0.000 0.268 92 L C -0.441 176.491 176.870 0.103 0.000 1.158 92 L CA -0.413 54.476 54.840 0.081 0.000 0.819 92 L CB 1.045 43.182 42.059 0.131 0.000 1.112 92 L HN 0.400 nan 8.230 nan 0.000 0.458 93 V N 3.625 123.586 119.914 0.078 0.000 2.444 93 V HA 0.375 4.523 4.120 0.047 0.000 0.294 93 V C 0.231 176.322 176.094 -0.005 0.000 1.022 93 V CA -0.505 61.834 62.300 0.065 0.000 0.850 93 V CB 1.905 33.746 31.823 0.030 0.000 0.992 93 V HN 0.462 nan 8.190 nan 0.000 0.426 97 A N 2.738 125.370 122.820 -0.313 0.000 2.427 97 A HA 0.239 4.588 4.320 0.047 0.000 0.225 97 A C 0.789 178.201 177.584 -0.287 0.000 1.257 97 A CA -0.018 51.814 52.037 -0.341 0.000 0.985 97 A CB 0.129 18.777 19.000 -0.586 0.000 1.136 97 A HN 0.363 nan 8.150 nan 0.000 0.538 98 K N 0.978 121.232 120.400 -0.244 0.000 3.490 98 K HA -0.165 4.183 4.320 0.047 0.000 0.273 98 K C -0.662 175.802 176.600 -0.226 0.000 0.916 98 K CA 0.451 56.627 56.287 -0.186 0.000 0.718 98 K CB -0.886 31.532 32.500 -0.137 0.000 1.477 98 K HN 0.394 nan 8.250 nan 0.000 0.452 99 R N 0.273 120.580 120.500 -0.321 0.000 2.500 99 R HA 0.555 4.923 4.340 0.047 0.000 0.275 99 R C 0.713 176.854 176.300 -0.264 0.000 1.051 99 R CA -0.220 55.593 56.100 -0.479 0.000 1.088 99 R CB 1.498 31.241 30.300 -0.928 0.000 1.063 99 R HN 0.467 nan 8.270 nan 0.000 0.511 100 G N 1.269 109.966 108.800 -0.172 0.000 2.505 100 G HA2 0.340 4.329 3.960 0.047 0.000 0.292 100 G HA3 0.340 4.329 3.960 0.047 0.000 0.292 100 G C -1.405 173.560 174.900 0.109 0.000 1.332 100 G CA -0.283 44.812 45.100 -0.007 0.000 1.286 100 G HN 0.424 nan 8.290 nan 0.000 0.606 101 D N 0.909 121.405 120.400 0.160 0.000 3.057 101 D HA 0.537 5.205 4.640 0.047 0.000 0.328 101 D C -0.767 175.590 176.300 0.095 0.000 1.317 101 D CA -0.433 53.664 54.000 0.163 0.000 0.973 101 D CB 2.268 43.218 40.800 0.251 0.000 1.424 101 D HN 0.305 nan 8.370 nan 0.000 0.569 102 I N 0.514 121.123 120.570 0.065 0.000 2.569 102 I HA 0.501 4.699 4.170 0.047 0.000 0.296 102 I C 1.208 177.333 176.117 0.014 0.000 1.028 102 I CA -0.142 61.176 61.300 0.030 0.000 1.082 102 I CB 1.649 39.663 38.000 0.024 0.000 1.264 102 I HN 0.684 nan 8.210 nan 0.000 0.429 103 G N 3.776 112.577 108.800 0.002 0.000 2.611 103 G HA2 -0.387 3.602 3.960 0.047 0.000 0.301 103 G HA3 -0.387 3.602 3.960 0.047 0.000 0.301 103 G C 0.958 175.854 174.900 -0.008 0.000 1.233 103 G CA 0.712 45.808 45.100 -0.006 0.000 0.993 103 G HN 0.884 nan 8.290 nan 0.000 0.553 104 S N -0.438 115.252 115.700 -0.016 0.000 2.442 104 S HA 0.105 4.603 4.470 0.047 0.000 0.236 104 S C 1.412 175.985 174.600 -0.044 0.000 1.007 104 S CA 2.095 60.279 58.200 -0.026 0.000 0.965 104 S CB -0.547 62.636 63.200 -0.030 0.000 0.773 104 S HN 1.098 nan 8.310 nan 0.000 0.504 108 A N -0.510 122.291 122.820 -0.032 0.000 1.898 108 A HA 0.070 4.418 4.320 0.047 0.000 0.216 108 A C 1.870 179.433 177.584 -0.035 0.000 1.181 108 A CA 1.946 53.934 52.037 -0.082 0.000 0.620 108 A CB -0.797 18.099 19.000 -0.174 0.000 0.819 108 A HN 0.659 nan 8.150 nan 0.000 0.442 109 Y N 0.004 120.326 120.300 0.036 0.000 2.224 109 Y HA -0.107 4.471 4.550 0.047 0.000 0.289 109 Y C 2.912 178.903 175.900 0.151 0.000 1.146 109 Y CA 0.534 58.700 58.100 0.110 0.000 1.182 109 Y CB -0.814 37.743 38.460 0.162 0.000 0.983 109 Y HN 0.332 nan 8.280 nan 0.000 0.524 110 A N -0.172 122.807 122.820 0.266 0.000 1.933 110 A HA -0.238 4.110 4.320 0.047 0.000 0.218 110 A C 2.216 179.885 177.584 0.141 0.000 1.175 110 A CA 1.737 53.894 52.037 0.201 0.000 0.628 110 A CB -0.735 18.346 19.000 0.134 0.000 0.814 110 A HN 0.536 nan 8.150 nan 0.000 0.444 111 E N -0.021 120.221 120.200 0.071 0.000 2.110 111 E HA -0.130 4.248 4.350 0.047 0.000 0.193 111 E C 2.027 178.607 176.600 -0.032 0.000 0.988 111 E CA 1.057 57.465 56.400 0.014 0.000 0.804 111 E CB -0.248 29.440 29.700 -0.020 0.000 0.745 111 E HN 0.543 nan 8.360 nan 0.000 0.458 112 A N -0.237 122.515 122.820 -0.113 0.000 1.930 112 A HA -0.080 4.268 4.320 0.047 0.000 0.217 112 A C 1.488 178.822 177.584 -0.417 0.000 1.175 112 A CA 1.129 52.937 52.037 -0.382 0.000 0.627 112 A CB -0.303 18.273 19.000 -0.706 0.000 0.815 112 A HN 0.368 nan 8.150 nan 0.000 0.443 113 F N -2.177 117.842 119.950 0.114 0.000 2.752 113 F HA 0.380 4.935 4.527 0.048 0.000 0.310 113 F C 1.153 177.046 175.800 0.155 0.000 1.097 113 F CA 0.080 58.137 58.000 0.094 0.000 1.238 113 F CB 0.510 39.528 39.000 0.030 0.000 1.061 113 F HN -0.010 nan 8.300 nan 0.000 0.591 114 L N -0.878 120.562 121.223 0.362 0.000 3.135 114 L HA 0.326 4.694 4.340 0.047 0.000 0.279 114 L C 0.279 177.388 176.870 0.398 0.000 1.200 114 L CA 0.038 55.105 54.840 0.378 0.000 1.016 114 L CB 0.723 42.916 42.059 0.224 0.000 1.391 114 L HN -0.172 nan 8.230 nan 0.000 0.588 115 R N 1.102 121.752 120.500 0.249 0.000 2.637 115 R HA 0.237 4.606 4.340 0.047 0.000 0.291 115 R C 1.075 177.104 176.300 -0.452 0.000 0.963 115 R CA -0.454 55.605 56.100 -0.068 0.000 0.901 115 R CB 1.471 31.746 30.300 -0.042 0.000 1.160 115 R HN 0.051 nan 8.270 nan 0.000 0.457 116 K N 1.792 121.686 120.400 -0.844 0.000 2.280 116 K HA -0.162 4.186 4.320 0.047 0.000 0.202 116 K C 0.599 176.934 176.600 -0.441 0.000 1.047 116 K CA 1.737 57.360 56.287 -1.107 0.000 0.942 116 K CB 0.043 32.106 32.500 -0.729 0.000 0.739 116 K HN 0.604 nan 8.250 nan 0.000 0.457 117 D N 1.689 121.939 120.400 -0.249 0.000 2.347 117 D HA -0.093 4.576 4.640 0.047 0.000 0.215 117 D C 0.196 176.457 176.300 -0.065 0.000 0.976 117 D CA 0.270 54.199 54.000 -0.119 0.000 0.884 117 D CB -0.142 40.606 40.800 -0.088 0.000 0.915 117 D HN 0.264 nan 8.370 nan 0.000 0.526 118 S N 0.981 116.653 115.700 -0.047 0.000 2.565 118 S HA 0.255 4.753 4.470 0.047 0.000 0.276 118 S C -1.435 173.189 174.600 0.040 0.000 1.326 118 S CA -1.036 57.163 58.200 -0.002 0.000 1.045 118 S CB 1.656 64.862 63.200 0.011 0.000 0.918 118 S HN -0.055 nan 8.310 nan 0.000 0.505 119 P HA 0.033 nan 4.420 nan 0.000 0.234 119 P C 0.422 177.743 177.300 0.036 0.000 1.167 119 P CA 0.680 63.793 63.100 0.021 0.000 0.763 119 P CB -0.013 31.684 31.700 -0.005 0.000 0.835 120 L N -1.631 119.610 121.223 0.030 0.000 2.910 120 L HA 0.293 4.661 4.340 0.047 0.000 0.252 120 L C 0.653 177.633 176.870 0.183 0.000 1.195 120 L CA -0.902 53.979 54.840 0.069 0.000 1.003 120 L CB -0.286 41.758 42.059 -0.025 0.000 1.328 120 L HN -0.175 nan 8.230 nan 0.000 0.540 121 F N 1.576 121.547 119.950 0.036 0.000 2.593 121 F HA 0.046 4.601 4.527 0.047 0.000 0.393 121 F C 0.569 176.413 175.800 0.074 0.000 1.037 121 F CA 0.225 58.260 58.000 0.058 0.000 1.195 121 F CB 0.339 39.358 39.000 0.032 0.000 1.034 121 F HN -0.073 nan 8.300 nan 0.000 0.552 122 S N 5.384 120.769 115.700 -0.525 0.000 2.599 122 S HA 0.245 4.743 4.470 0.047 0.000 0.294 122 S C 0.422 174.578 174.600 -0.740 0.000 1.094 122 S CA -0.805 57.097 58.200 -0.497 0.000 0.931 122 S CB 1.796 64.883 63.200 -0.188 0.000 1.093 122 S HN 0.642 nan 8.310 nan 0.000 0.488 123 D N 0.959 121.067 120.400 -0.486 0.000 2.224 123 D HA 0.172 4.840 4.640 0.047 0.000 0.205 123 D C 0.565 176.479 176.300 -0.644 0.000 0.965 123 D CA 0.821 54.575 54.000 -0.410 0.000 0.852 123 D CB 0.236 40.995 40.800 -0.068 0.000 0.947 123 D HN 0.532 nan 8.370 nan 0.000 0.494 124 A N -0.032 122.469 122.820 -0.531 0.000 2.609 124 A HA 0.581 4.930 4.320 0.047 0.000 0.291 124 A C -1.987 175.452 177.584 -0.242 0.000 1.096 124 A CA -0.624 51.092 52.037 -0.536 0.000 0.684 124 A CB 1.702 20.251 19.000 -0.751 0.000 1.282 124 A HN 0.053 nan 8.150 nan 0.000 0.412 125 L N 0.774 121.898 121.223 -0.166 0.000 2.410 125 L HA 0.729 5.097 4.340 0.047 0.000 0.270 125 L C 0.289 177.121 176.870 -0.063 0.000 0.983 125 L CA 0.213 54.955 54.840 -0.162 0.000 0.822 125 L CB 2.182 44.141 42.059 -0.167 0.000 1.285 125 L HN 0.991 nan 8.230 nan 0.000 0.409 126 T N 2.293 116.794 114.554 -0.089 0.000 2.884 126 T HA 0.629 5.008 4.350 0.047 0.000 0.298 126 T C -0.051 174.592 174.700 -0.094 0.000 0.998 126 T CA -0.137 61.947 62.100 -0.027 0.000 1.124 126 T CB 0.877 69.711 68.868 -0.057 0.000 0.931 126 T HN 0.939 nan 8.240 nan 0.000 0.531 127 V N -0.362 119.531 119.914 -0.035 0.000 2.876 127 V HA 0.843 4.991 4.120 0.047 0.000 0.312 127 V C -0.287 175.794 176.094 -0.022 0.000 1.085 127 V CA -0.993 61.270 62.300 -0.062 0.000 0.945 127 V CB 1.904 33.695 31.823 -0.053 0.000 1.017 127 V HN 0.960 nan 8.190 nan 0.000 0.428 128 S N 3.514 119.195 115.700 -0.031 0.000 2.474 128 S HA 0.669 5.168 4.470 0.047 0.000 0.321 128 S C -2.014 172.612 174.600 0.043 0.000 1.080 128 S CA -1.237 56.969 58.200 0.010 0.000 1.106 128 S CB 1.570 64.764 63.200 -0.010 0.000 0.984 128 S HN 0.893 nan 8.310 nan 0.000 0.464 129 P HA 0.128 nan 4.420 nan 0.000 0.243 129 P C 0.446 177.802 177.300 0.094 0.000 1.672 129 P CA -0.267 62.874 63.100 0.069 0.000 1.000 129 P CB -0.301 31.455 31.700 0.095 0.000 1.562 130 Y N 1.560 121.867 120.300 0.011 0.000 2.256 130 Y HA -0.141 4.442 4.550 0.055 0.000 0.288 130 Y C 1.756 177.667 175.900 0.018 0.000 1.155 130 Y CA 1.560 59.669 58.100 0.015 0.000 1.203 130 Y CB -0.436 38.027 38.460 0.006 0.000 0.980 130 Y HN -0.101 nan 8.280 nan 0.000 0.530 131 L N -0.028 121.239 121.223 0.074 0.000 2.591 131 L HA 0.263 4.631 4.340 0.047 0.000 0.228 131 L C 0.782 177.630 176.870 -0.037 0.000 1.133 131 L CA 0.322 55.169 54.840 0.011 0.000 0.880 131 L CB -0.778 41.320 42.059 0.065 0.000 1.033 131 L HN 0.352 nan 8.230 nan 0.000 0.450 132 G N -1.528 107.250 108.800 -0.038 0.000 2.674 132 G HA2 -0.273 3.715 3.960 0.047 0.000 0.686 132 G HA3 -0.273 3.715 3.960 0.047 0.000 0.686 132 G C -0.309 174.576 174.900 -0.025 0.000 1.195 132 G CA -0.334 44.755 45.100 -0.019 0.000 0.776 132 G HN 0.005 nan 8.290 nan 0.000 0.654 133 Y N 1.539 121.746 120.300 -0.155 0.000 2.165 133 Y HA -0.048 4.527 4.550 0.042 0.000 0.286 133 Y C 2.662 178.408 175.900 -0.256 0.000 1.155 133 Y CA 3.396 61.330 58.100 -0.277 0.000 1.164 133 Y CB -0.240 37.813 38.460 -0.678 0.000 0.978 133 Y HN 0.854 nan 8.280 nan 0.000 0.513 134 G N -1.251 107.463 108.800 -0.143 0.000 2.470 134 G HA2 -0.269 3.719 3.960 0.047 0.000 0.220 134 G HA3 -0.269 3.719 3.960 0.047 0.000 0.220 134 G C 1.750 176.555 174.900 -0.158 0.000 1.121 134 G CA 1.024 46.041 45.100 -0.137 0.000 0.766 134 G HN 0.533 nan 8.290 nan 0.000 0.553 135 S N 0.349 115.967 115.700 -0.137 0.000 2.474 135 S HA 0.071 4.569 4.470 0.047 0.000 0.235 135 S C 2.088 176.610 174.600 -0.130 0.000 0.997 135 S CA 0.486 58.628 58.200 -0.097 0.000 0.949 135 S CB -0.260 62.910 63.200 -0.050 0.000 0.766 135 S HN 0.303 nan 8.310 nan 0.000 0.517 136 L N 0.741 121.816 121.223 -0.247 0.000 2.552 136 L HA 0.201 4.569 4.340 0.047 0.000 0.227 136 L C 2.759 179.484 176.870 -0.241 0.000 1.146 136 L CA 0.345 55.026 54.840 -0.264 0.000 0.858 136 L CB -0.505 41.291 42.059 -0.440 0.000 0.969 136 L HN 0.326 nan 8.230 nan 0.000 0.451 137 R N 1.253 121.617 120.500 -0.227 0.000 2.119 137 R HA -0.192 4.176 4.340 0.047 0.000 0.246 137 R C -0.469 175.770 176.300 -0.101 0.000 1.146 137 R CA 1.923 57.918 56.100 -0.174 0.000 0.962 137 R CB -0.999 29.227 30.300 -0.122 0.000 0.863 137 R HN 0.233 nan 8.270 nan 0.000 0.442 138 P HA -0.084 nan 4.420 nan 0.000 0.216 138 P C 0.674 177.975 177.300 0.002 0.000 1.150 138 P CA 1.912 65.001 63.100 -0.019 0.000 0.837 138 P CB -0.033 31.665 31.700 -0.003 0.000 0.786 139 A N -0.731 122.087 122.820 -0.002 0.000 1.897 139 A HA -0.102 4.246 4.320 0.047 0.000 0.215 139 A C 2.296 179.911 177.584 0.051 0.000 1.181 139 A CA 1.386 53.445 52.037 0.038 0.000 0.620 139 A CB -1.599 17.422 19.000 0.035 0.000 0.821 139 A HN -0.003 nan 8.150 nan 0.000 0.443 140 V N 0.328 120.217 119.914 -0.041 0.000 2.287 140 V HA -0.308 3.840 4.120 0.047 0.000 0.248 140 V C 2.435 178.547 176.094 0.030 0.000 1.053 140 V CA 2.448 64.695 62.300 -0.090 0.000 1.027 140 V CB -0.893 30.698 31.823 -0.387 0.000 0.646 140 V HN 0.643 nan 8.190 nan 0.000 0.447 141 E N -0.348 119.850 120.200 -0.004 0.000 2.047 141 E HA -0.228 4.150 4.350 0.047 0.000 0.191 141 E C 2.123 178.769 176.600 0.077 0.000 0.987 141 E CA 1.317 57.736 56.400 0.032 0.000 0.799 141 E CB -0.236 29.467 29.700 0.005 0.000 0.752 141 E HN 0.400 nan 8.360 nan 0.000 0.449 142 L N 0.981 122.250 121.223 0.076 0.000 2.056 142 L HA -0.076 4.292 4.340 0.047 0.000 0.207 142 L C 2.177 179.123 176.870 0.126 0.000 1.078 142 L CA 1.862 56.755 54.840 0.088 0.000 0.749 142 L CB -0.667 41.439 42.059 0.080 0.000 0.901 142 L HN 0.034 nan 8.230 nan 0.000 0.433 143 A N -0.339 122.578 122.820 0.162 0.000 1.883 143 A HA -0.284 4.064 4.320 0.047 0.000 0.217 143 A C 2.551 180.241 177.584 0.177 0.000 1.186 143 A CA 1.966 54.106 52.037 0.171 0.000 0.624 143 A CB -0.694 18.433 19.000 0.211 0.000 0.822 143 A HN 0.498 nan 8.150 nan 0.000 0.444 144 R N -0.204 120.453 120.500 0.261 0.000 2.091 144 R HA -0.175 4.193 4.340 0.047 0.000 0.238 144 R C 2.042 178.424 176.300 0.137 0.000 1.136 144 R CA 1.851 58.089 56.100 0.229 0.000 0.959 144 R CB -0.269 30.184 30.300 0.255 0.000 0.856 144 R HN 0.710 nan 8.270 nan 0.000 0.437 145 E N -0.398 119.870 120.200 0.114 0.000 2.150 145 E HA -0.132 4.246 4.350 0.047 0.000 0.193 145 E C 1.713 178.359 176.600 0.076 0.000 0.985 145 E CA 1.553 58.001 56.400 0.080 0.000 0.814 145 E CB 0.093 29.829 29.700 0.060 0.000 0.752 145 E HN 0.436 nan 8.360 nan 0.000 0.466 146 S N -1.044 114.716 115.700 0.100 0.000 2.548 146 S HA 0.207 4.705 4.470 0.047 0.000 0.215 146 S C 1.517 176.214 174.600 0.161 0.000 0.976 146 S CA 0.234 58.501 58.200 0.112 0.000 0.908 146 S CB 0.729 64.025 63.200 0.161 0.000 0.781 146 S HN 0.332 nan 8.310 nan 0.000 0.519 147 G N 0.763 109.643 108.800 0.132 0.000 2.147 147 G HA2 -0.043 3.945 3.960 0.047 0.000 0.244 147 G HA3 -0.043 3.945 3.960 0.047 0.000 0.244 147 G C 0.211 175.194 174.900 0.138 0.000 1.005 147 G CA 0.047 45.223 45.100 0.127 0.000 0.713 147 G HN 1.179 nan 8.290 nan 0.000 0.515 148 A N -0.962 121.911 122.820 0.088 0.000 2.261 148 A HA 1.026 5.374 4.320 0.047 0.000 0.323 148 A C 0.807 178.232 177.584 -0.264 0.000 1.107 148 A CA 0.424 52.415 52.037 -0.076 0.000 0.883 148 A CB 1.393 20.373 19.000 -0.033 0.000 1.251 148 A HN 1.777 nan 8.150 nan 0.000 0.502 149 G N -1.471 106.942 108.800 -0.644 0.000 2.818 149 G HA2 0.620 4.608 3.960 0.047 0.000 0.286 149 G HA3 0.620 4.608 3.960 0.047 0.000 0.286 149 G C -1.279 173.303 174.900 -0.531 0.000 1.364 149 G CA -0.719 43.931 45.100 -0.751 0.000 0.938 149 G HN 0.679 nan 8.290 nan 0.000 0.490 150 L N -0.849 120.126 121.223 -0.413 0.000 2.354 150 L HA 0.592 4.960 4.340 0.047 0.000 0.264 150 L C -1.424 175.231 176.870 -0.359 0.000 1.008 150 L CA -0.722 54.014 54.840 -0.172 0.000 0.819 150 L CB 2.630 44.760 42.059 0.117 0.000 1.339 150 L HN 0.387 nan 8.230 nan 0.000 0.420 151 F N 1.212 121.158 119.950 -0.007 0.000 2.445 151 F HA 0.424 4.977 4.527 0.044 0.000 0.348 151 F C -0.038 175.783 175.800 0.034 0.000 1.125 151 F CA -0.749 57.270 58.000 0.032 0.000 0.983 151 F CB 1.842 40.843 39.000 0.001 0.000 1.198 151 F HN -0.039 nan 8.300 nan 0.000 0.436 152 V N 5.040 125.077 119.914 0.204 0.000 2.461 152 V HA 0.196 4.344 4.120 0.047 0.000 0.275 152 V C 0.441 176.623 176.094 0.147 0.000 1.047 152 V CA -0.860 61.535 62.300 0.158 0.000 0.955 152 V CB 1.170 33.111 31.823 0.195 0.000 0.988 152 V HN 0.512 nan 8.190 nan 0.000 0.471 153 L N 4.492 125.775 121.223 0.100 0.000 2.559 153 L HA 0.160 4.528 4.340 0.047 0.000 0.274 153 L C 1.042 177.959 176.870 0.077 0.000 1.205 153 L CA 0.568 55.452 54.840 0.074 0.000 0.907 153 L CB 0.073 42.158 42.059 0.043 0.000 1.153 153 L HN 0.889 nan 8.230 nan 0.000 0.490 154 A N 4.946 127.800 122.820 0.058 0.000 1.949 154 A HA 0.507 4.855 4.320 0.047 0.000 0.200 154 A C 0.267 177.832 177.584 -0.032 0.000 1.832 154 A CA 0.084 52.138 52.037 0.028 0.000 1.004 154 A CB 0.527 19.549 19.000 0.035 0.000 1.102 154 A HN 0.520 nan 8.150 nan 0.000 0.595 155 L N 1.666 122.864 121.223 -0.042 0.000 2.441 155 L HA 0.504 4.872 4.340 0.047 0.000 0.270 155 L C -0.673 176.181 176.870 -0.027 0.000 0.973 155 L CA -0.442 54.351 54.840 -0.078 0.000 0.842 155 L CB 2.344 44.303 42.059 -0.166 0.000 1.239 155 L HN 0.459 nan 8.230 nan 0.000 0.406 156 T N -2.369 112.166 114.554 -0.031 0.000 2.924 156 T HA 0.347 4.726 4.350 0.047 0.000 0.291 156 T C 0.665 175.356 174.700 -0.014 0.000 1.045 156 T CA -0.277 61.814 62.100 -0.015 0.000 1.015 156 T CB 1.876 70.732 68.868 -0.019 0.000 1.103 156 T HN 0.481 nan 8.240 nan 0.000 0.496 157 S N 0.389 116.088 115.700 -0.001 0.000 2.556 157 S HA 0.076 4.574 4.470 0.047 0.000 0.216 157 S C 0.712 175.312 174.600 -0.001 0.000 0.970 157 S CA -0.752 57.451 58.200 0.004 0.000 0.912 157 S CB -0.764 62.444 63.200 0.014 0.000 0.790 157 S HN 0.870 nan 8.310 nan 0.000 0.504 158 N N 2.346 121.039 118.700 -0.011 0.000 2.416 158 N HA 0.111 4.879 4.740 0.047 0.000 0.246 158 N C -2.209 173.290 175.510 -0.017 0.000 1.260 158 N CA -0.983 52.058 53.050 -0.014 0.000 0.897 158 N CB -0.013 38.461 38.487 -0.022 0.000 1.110 158 N HN -0.028 nan 8.380 nan 0.000 0.439 159 P HA -0.097 nan 4.420 nan 0.000 0.219 159 P C 0.252 177.541 177.300 -0.019 0.000 1.146 159 P CA 1.503 64.597 63.100 -0.009 0.000 0.808 159 P CB 0.200 31.896 31.700 -0.007 0.000 0.779 160 E N -1.599 118.583 120.200 -0.030 0.000 2.474 160 E HA 0.137 4.515 4.350 0.047 0.000 0.195 160 E C 2.036 178.596 176.600 -0.067 0.000 1.039 160 E CA 0.306 56.683 56.400 -0.039 0.000 0.881 160 E CB -0.942 28.738 29.700 -0.033 0.000 0.970 160 E HN 0.150 nan 8.360 nan 0.000 0.486 161 G N 0.882 109.633 108.800 -0.080 0.000 2.450 161 G HA2 -0.254 3.734 3.960 0.047 0.000 0.220 161 G HA3 -0.254 3.734 3.960 0.047 0.000 0.220 161 G C 1.539 176.301 174.900 -0.230 0.000 1.130 161 G CA 0.718 45.749 45.100 -0.114 0.000 0.760 161 G HN 0.430 nan 8.290 nan 0.000 0.557 162 G N 0.146 108.741 108.800 -0.342 0.000 2.534 162 G HA2 -0.076 3.913 3.960 0.047 0.000 0.217 162 G HA3 -0.076 3.913 3.960 0.047 0.000 0.217 162 G C 1.380 176.080 174.900 -0.332 0.000 1.128 162 G CA 0.967 45.615 45.100 -0.753 0.000 0.784 162 G HN 0.555 nan 8.290 nan 0.000 0.542 163 E N -0.065 120.052 120.200 -0.139 0.000 2.049 163 E HA -0.151 4.227 4.350 0.047 0.000 0.198 163 E C 2.357 178.954 176.600 -0.005 0.000 1.007 163 E CA 1.615 57.992 56.400 -0.038 0.000 0.809 163 E CB -0.042 29.647 29.700 -0.017 0.000 0.749 163 E HN 0.293 nan 8.360 nan 0.000 0.450 164 V N 0.298 120.208 119.914 -0.007 0.000 2.575 164 V HA -0.116 4.032 4.120 0.047 0.000 0.242 164 V C 2.215 178.329 176.094 0.035 0.000 1.045 164 V CA 1.345 63.672 62.300 0.046 0.000 1.065 164 V CB -0.317 31.567 31.823 0.100 0.000 0.717 164 V HN 0.225 nan 8.190 nan 0.000 0.467 165 Q N -0.397 119.384 119.800 -0.032 0.000 2.224 165 Q HA -0.156 4.212 4.340 0.047 0.000 0.203 165 Q C 1.736 177.836 176.000 0.167 0.000 0.970 165 Q CA 1.618 57.425 55.803 0.007 0.000 0.865 165 Q CB -0.128 28.559 28.738 -0.085 0.000 0.922 165 Q HN 0.773 nan 8.270 nan 0.000 0.445 166 H N -0.811 118.308 119.070 0.082 0.000 2.551 166 H HA 0.369 4.941 4.556 0.025 0.000 0.271 166 H C 0.149 175.521 175.328 0.075 0.000 0.984 166 H CA -0.590 55.519 56.048 0.102 0.000 1.164 166 H CB 0.506 30.324 29.762 0.093 0.000 1.437 166 H HN 0.124 nan 8.280 nan 0.000 0.550 167 A N 1.641 124.559 122.820 0.164 0.000 2.462 167 A HA 0.280 4.629 4.320 0.047 0.000 0.243 167 A C 0.152 177.790 177.584 0.090 0.000 1.076 167 A CA -0.169 51.931 52.037 0.105 0.000 0.773 167 A CB 0.296 19.340 19.000 0.073 0.000 1.010 167 A HN 0.110 nan 8.150 nan 0.000 0.493 168 V N 4.209 124.161 119.914 0.064 0.000 2.435 168 V HA 0.337 4.485 4.120 0.047 0.000 0.290 168 V C 0.634 176.746 176.094 0.031 0.000 1.030 168 V CA -0.577 61.751 62.300 0.047 0.000 0.881 168 V CB 1.247 33.090 31.823 0.033 0.000 0.983 168 V HN 1.011 nan 8.190 nan 0.000 0.445 169 R N 1.696 122.211 120.500 0.026 0.000 2.541 169 R HA 0.304 4.673 4.340 0.047 0.000 0.263 169 R C 1.584 177.888 176.300 0.008 0.000 1.112 169 R CA 0.168 56.278 56.100 0.016 0.000 1.170 169 R CB 0.455 30.764 30.300 0.014 0.000 1.167 169 R HN 0.872 nan 8.270 nan 0.000 0.582 170 T N -1.939 112.618 114.554 0.005 0.000 2.849 170 T HA -0.173 4.205 4.350 0.047 0.000 0.270 170 T C 1.152 175.850 174.700 -0.003 0.000 1.066 170 T CA 1.624 63.724 62.100 0.001 0.000 1.130 170 T CB -0.306 68.563 68.868 0.001 0.000 0.864 170 T HN 0.724 nan 8.240 nan 0.000 0.481 171 D N 0.906 121.302 120.400 -0.007 0.000 2.340 171 D HA 0.225 4.893 4.640 0.047 0.000 0.220 171 D C 1.671 177.962 176.300 -0.014 0.000 1.039 171 D CA 0.597 54.590 54.000 -0.013 0.000 0.866 171 D CB -0.676 40.112 40.800 -0.020 0.000 0.913 171 D HN 0.625 nan 8.370 nan 0.000 0.523 172 G N 0.325 109.120 108.800 -0.009 0.000 2.217 172 G HA2 -0.306 3.682 3.960 0.047 0.000 0.246 172 G HA3 -0.306 3.682 3.960 0.047 0.000 0.246 172 G C 0.342 175.236 174.900 -0.011 0.000 0.990 172 G CA -0.083 45.010 45.100 -0.012 0.000 0.627 172 G HN 0.461 nan 8.290 nan 0.000 0.522 173 R N 1.494 121.990 120.500 -0.008 0.000 2.441 173 R HA 0.474 4.843 4.340 0.047 0.000 0.284 173 R C 0.361 176.682 176.300 0.034 0.000 1.070 173 R CA 0.031 56.134 56.100 0.004 0.000 1.047 173 R CB 0.612 30.908 30.300 -0.007 0.000 1.016 173 R HN 0.540 nan 8.270 nan 0.000 0.477 174 D N 0.984 121.427 120.400 0.073 0.000 2.433 174 D HA -0.013 4.655 4.640 0.047 0.000 0.255 174 D C 1.014 177.389 176.300 0.125 0.000 1.226 174 D CA -0.601 53.468 54.000 0.116 0.000 1.015 174 D CB 0.451 41.358 40.800 0.178 0.000 1.091 174 D HN 0.105 nan 8.370 nan 0.000 0.527 175 V N 0.362 120.350 119.914 0.125 0.000 2.295 175 V HA -0.227 3.922 4.120 0.047 0.000 0.246 175 V C 2.517 178.679 176.094 0.113 0.000 1.049 175 V CA 2.647 65.008 62.300 0.102 0.000 1.024 175 V CB -1.198 30.675 31.823 0.083 0.000 0.648 175 V HN 0.769 nan 8.190 nan 0.000 0.447 176 A N -0.017 122.883 122.820 0.134 0.000 1.883 176 A HA -0.153 4.195 4.320 0.047 0.000 0.217 176 A C 2.422 180.078 177.584 0.120 0.000 1.186 176 A CA 2.223 54.306 52.037 0.075 0.000 0.624 176 A CB -0.873 18.085 19.000 -0.070 0.000 0.822 176 A HN 0.593 nan 8.150 nan 0.000 0.444 177 A N -0.984 121.982 122.820 0.245 0.000 1.972 177 A HA 0.078 4.426 4.320 0.047 0.000 0.219 177 A C 1.683 179.311 177.584 0.073 0.000 1.169 177 A CA 1.681 53.850 52.037 0.220 0.000 0.635 177 A CB -1.100 18.022 19.000 0.203 0.000 0.810 177 A HN 0.447 nan 8.150 nan 0.000 0.446 181 A N 0.073 122.853 122.820 -0.066 0.000 1.930 181 A HA -0.181 4.167 4.320 0.047 0.000 0.217 181 A C 1.707 179.172 177.584 -0.199 0.000 1.175 181 A CA 2.153 54.112 52.037 -0.129 0.000 0.627 181 A CB -0.807 18.088 19.000 -0.175 0.000 0.815 181 A HN 0.557 nan 8.150 nan 0.000 0.443 182 H N -0.432 118.466 119.070 -0.286 0.000 2.352 182 H HA -0.074 4.506 4.556 0.040 0.000 0.299 182 H C 1.947 177.006 175.328 -0.450 0.000 1.097 182 H CA 1.720 57.422 56.048 -0.575 0.000 1.311 182 H CB -0.137 28.837 29.762 -1.313 0.000 1.377 182 H HN 0.393 nan 8.280 nan 0.000 0.504 183 L N -0.207 120.935 121.223 -0.135 0.000 2.056 183 L HA -0.159 4.209 4.340 0.047 0.000 0.207 183 L C 2.837 179.734 176.870 0.046 0.000 1.078 183 L CA 0.779 55.635 54.840 0.027 0.000 0.749 183 L CB -0.461 41.662 42.059 0.107 0.000 0.901 183 L HN 0.338 nan 8.230 nan 0.000 0.433 184 A N 0.170 123.000 122.820 0.015 0.000 1.908 184 A HA -0.224 4.124 4.320 0.047 0.000 0.218 184 A C 2.531 180.127 177.584 0.019 0.000 1.181 184 A CA 1.927 53.978 52.037 0.024 0.000 0.627 184 A CB -0.761 18.244 19.000 0.009 0.000 0.818 184 A HN 0.413 nan 8.150 nan 0.000 0.445 185 A N -0.623 122.191 122.820 -0.011 0.000 1.902 185 A HA -0.133 4.216 4.320 0.047 0.000 0.217 185 A C 1.950 179.549 177.584 0.025 0.000 1.181 185 A CA 2.061 54.097 52.037 -0.002 0.000 0.623 185 A CB -0.465 18.523 19.000 -0.020 0.000 0.818 185 A HN 0.511 nan 8.150 nan 0.000 0.443 186 E N 0.672 120.890 120.200 0.030 0.000 2.153 186 E HA -0.125 4.254 4.350 0.047 0.000 0.194 186 E C 1.198 177.873 176.600 0.126 0.000 0.988 186 E CA 1.407 57.833 56.400 0.044 0.000 0.811 186 E CB -0.118 29.593 29.700 0.017 0.000 0.746 186 E HN 0.593 nan 8.360 nan 0.000 0.466 187 N N 0.028 118.812 118.700 0.140 0.000 2.280 187 N HA 0.131 4.899 4.740 0.047 0.000 0.192 187 N C -0.577 174.988 175.510 0.092 0.000 1.109 187 N CA 0.567 53.708 53.050 0.152 0.000 0.855 187 N CB 0.357 38.925 38.487 0.136 0.000 0.974 187 N HN 0.089 nan 8.380 nan 0.000 0.482 188 A N 0.386 123.247 122.820 0.068 0.000 2.561 188 A HA 0.374 4.722 4.320 0.047 0.000 0.251 188 A C 1.496 179.108 177.584 0.046 0.000 1.062 188 A CA 0.921 52.986 52.037 0.046 0.000 0.761 188 A CB -0.513 18.508 19.000 0.034 0.000 0.986 188 A HN 0.462 nan 8.150 nan 0.000 0.510 189 G N 1.538 110.360 108.800 0.037 0.000 2.205 189 G HA2 -0.208 3.780 3.960 0.047 0.000 0.261 189 G HA3 -0.208 3.780 3.960 0.047 0.000 0.261 189 G C 0.113 175.033 174.900 0.033 0.000 0.980 189 G CA 0.375 45.494 45.100 0.032 0.000 0.632 189 G HN 0.837 nan 8.290 nan 0.000 0.533 190 E N 1.435 121.661 120.200 0.042 0.000 2.360 190 E HA 0.405 4.783 4.350 0.047 0.000 0.269 190 E C 0.165 176.777 176.600 0.020 0.000 1.022 190 E CA 0.306 56.728 56.400 0.038 0.000 0.887 190 E CB 0.886 30.618 29.700 0.053 0.000 0.990 190 E HN 0.507 nan 8.360 nan 0.000 0.426 191 E N 2.755 122.962 120.200 0.011 0.000 2.266 191 E HA 0.245 4.624 4.350 0.047 0.000 0.268 191 E C -1.764 174.829 176.600 -0.013 0.000 0.879 191 E CA -1.708 54.692 56.400 -0.000 0.000 0.762 191 E CB 1.840 31.542 29.700 0.003 0.000 1.199 191 E HN 0.250 nan 8.360 nan 0.000 0.422 192 P HA 0.182 nan 4.420 nan 0.000 0.255 192 P C -0.192 177.092 177.300 -0.027 0.000 1.248 192 P CA 0.109 63.195 63.100 -0.023 0.000 0.807 192 P CB 0.724 32.406 31.700 -0.031 0.000 1.150 193 L N -0.895 120.306 121.223 -0.037 0.000 2.592 193 L HA 0.656 5.024 4.340 0.047 0.000 0.258 193 L C -0.218 176.626 176.870 -0.044 0.000 0.926 193 L CA -0.726 54.088 54.840 -0.043 0.000 0.885 193 L CB 1.635 43.648 42.059 -0.076 0.000 1.380 193 L HN -0.046 nan 8.230 nan 0.000 0.415 194 G N 1.329 110.120 108.800 -0.014 0.000 2.634 194 G HA2 0.396 4.384 3.960 0.047 0.000 0.255 194 G HA3 0.396 4.384 3.960 0.047 0.000 0.255 194 G C 0.205 175.060 174.900 -0.075 0.000 1.205 194 G CA 0.155 45.259 45.100 0.007 0.000 0.884 194 G HN 0.691 nan 8.290 nan 0.000 0.549 195 S N -0.879 114.719 115.700 -0.169 0.000 2.535 195 S HA 0.224 4.722 4.470 0.047 0.000 0.214 195 S C -0.327 173.839 174.600 -0.724 0.000 0.980 195 S CA 0.052 58.005 58.200 -0.412 0.000 0.907 195 S CB -0.032 62.785 63.200 -0.639 0.000 0.790 195 S HN 0.361 nan 8.310 nan 0.000 0.510 196 F N 1.780 121.717 119.950 -0.022 0.000 2.347 196 F HA 0.640 5.195 4.527 0.047 0.000 0.366 196 F C 0.824 176.565 175.800 -0.098 0.000 1.107 196 F CA -0.957 57.001 58.000 -0.070 0.000 1.058 196 F CB 0.899 39.913 39.000 0.024 0.000 1.236 196 F HN -0.007 nan 8.300 nan 0.000 0.456 197 G N 0.924 109.617 108.800 -0.178 0.000 2.705 197 G HA2 0.814 4.803 3.960 0.047 0.000 0.299 197 G HA3 0.814 4.803 3.960 0.047 0.000 0.299 197 G C -1.509 173.456 174.900 0.110 0.000 1.315 197 G CA -0.905 44.125 45.100 -0.116 0.000 1.045 197 G HN 0.788 nan 8.290 nan 0.000 0.517 198 A N -1.080 121.901 122.820 0.267 0.000 2.413 198 A HA 0.694 5.042 4.320 0.047 0.000 0.307 198 A C -0.788 176.984 177.584 0.314 0.000 1.087 198 A CA -0.498 51.696 52.037 0.262 0.000 0.750 198 A CB 1.877 20.982 19.000 0.175 0.000 1.296 198 A HN 0.930 nan 8.150 nan 0.000 0.423 199 V N 1.648 121.690 119.914 0.213 0.000 2.406 199 V HA 0.450 4.598 4.120 0.047 0.000 0.272 199 V C -0.469 175.684 176.094 0.099 0.000 1.043 199 V CA -0.152 62.220 62.300 0.120 0.000 0.915 199 V CB 0.931 32.792 31.823 0.063 0.000 0.988 199 V HN 0.586 nan 8.190 nan 0.000 0.466 200 V N 4.222 124.207 119.914 0.119 0.000 2.488 200 V HA 0.524 4.672 4.120 0.047 0.000 0.293 200 V C 0.640 176.850 176.094 0.194 0.000 1.027 200 V CA -0.572 61.819 62.300 0.152 0.000 0.862 200 V CB 1.743 33.720 31.823 0.258 0.000 1.008 200 V HN 0.931 nan 8.190 nan 0.000 0.428 201 G N 2.841 111.706 108.800 0.109 0.000 2.365 201 G HA2 0.409 4.397 3.960 0.047 0.000 0.249 201 G HA3 0.409 4.397 3.960 0.047 0.000 0.249 201 G C 0.991 175.962 174.900 0.119 0.000 1.288 201 G CA 0.318 45.478 45.100 0.101 0.000 0.887 201 G HN 1.101 nan 8.290 nan 0.000 0.524 202 A N 1.910 124.837 122.820 0.178 0.000 2.119 202 A HA 0.039 4.387 4.320 0.047 0.000 0.217 202 A C 2.313 179.911 177.584 0.023 0.000 1.153 202 A CA 1.823 53.965 52.037 0.174 0.000 0.692 202 A CB -0.229 18.945 19.000 0.291 0.000 0.799 202 A HN 0.910 nan 8.150 nan 0.000 0.458 203 T N -2.462 112.108 114.554 0.026 0.000 3.086 203 T HA 0.428 4.806 4.350 0.047 0.000 0.250 203 T C 0.438 175.132 174.700 -0.009 0.000 1.074 203 T CA -0.318 61.788 62.100 0.010 0.000 0.988 203 T CB -0.494 68.390 68.868 0.027 0.000 0.988 203 T HN 0.198 nan 8.240 nan 0.000 0.530 204 L N 1.296 122.502 121.223 -0.027 0.000 2.439 204 L HA 0.480 4.848 4.340 0.047 0.000 0.269 204 L C 1.637 178.485 176.870 -0.036 0.000 1.179 204 L CA -0.125 54.704 54.840 -0.018 0.000 0.828 204 L CB 0.641 42.693 42.059 -0.012 0.000 1.106 204 L HN 0.357 nan 8.230 nan 0.000 0.467 205 G N 0.054 108.853 108.800 -0.002 0.000 3.126 205 G HA2 -0.028 3.960 3.960 0.047 0.000 0.224 205 G HA3 -0.028 3.960 3.960 0.047 0.000 0.224 205 G C 0.377 175.279 174.900 0.004 0.000 1.142 205 G CA 0.072 45.167 45.100 -0.007 0.000 0.759 205 G HN 0.781 nan 8.290 nan 0.000 0.550 206 D N 0.213 120.635 120.400 0.037 0.000 2.538 206 D HA 0.107 4.775 4.640 0.047 0.000 0.231 206 D C 1.788 178.171 176.300 0.139 0.000 1.229 206 D CA -0.455 53.584 54.000 0.065 0.000 0.828 206 D CB -0.305 40.540 40.800 0.075 0.000 1.035 206 D HN 0.248 nan 8.370 nan 0.000 0.495 207 L N 0.683 121.954 121.223 0.080 0.000 2.275 207 L HA -0.116 4.252 4.340 0.047 0.000 0.215 207 L C 2.133 179.081 176.870 0.131 0.000 1.119 207 L CA 1.266 56.180 54.840 0.124 0.000 0.790 207 L CB -0.505 41.512 42.059 -0.069 0.000 0.919 207 L HN 0.132 nan 8.230 nan 0.000 0.443 208 S N -1.933 113.794 115.700 0.046 0.000 2.507 208 S HA -0.098 4.401 4.470 0.047 0.000 0.235 208 S C 1.785 176.371 174.600 -0.022 0.000 0.988 208 S CA 0.987 59.196 58.200 0.015 0.000 0.944 208 S CB -0.201 62.994 63.200 -0.009 0.000 0.762 208 S HN 0.301 nan 8.310 nan 0.000 0.526 209 S N 0.225 115.886 115.700 -0.064 0.000 2.593 209 S HA 0.311 4.809 4.470 0.047 0.000 0.217 209 S C -0.591 173.695 174.600 -0.524 0.000 0.966 209 S CA -0.213 57.811 58.200 -0.293 0.000 0.914 209 S CB -0.152 62.800 63.200 -0.413 0.000 0.776 209 S HN 0.631 nan 8.310 nan 0.000 0.523 210 Y N 0.885 121.182 120.300 -0.005 0.000 2.446 210 Y HA 0.421 4.989 4.550 0.029 0.000 0.345 210 Y C -0.179 175.735 175.900 0.023 0.000 0.984 210 Y CA -1.827 56.281 58.100 0.013 0.000 1.058 210 Y CB 0.798 39.278 38.460 0.033 0.000 1.220 210 Y HN -0.138 nan 8.280 nan 0.000 0.455 211 D N 3.057 123.554 120.400 0.162 0.000 2.402 211 D HA 0.159 4.827 4.640 0.047 0.000 0.235 211 D C 0.164 176.546 176.300 0.136 0.000 1.226 211 D CA 0.305 54.372 54.000 0.112 0.000 0.918 211 D CB 0.508 41.346 40.800 0.064 0.000 1.043 211 D HN 0.617 nan 8.370 nan 0.000 0.506 212 L N 2.233 123.542 121.223 0.145 0.000 2.591 212 L HA 0.102 4.470 4.340 0.047 0.000 0.228 212 L C 0.973 177.913 176.870 0.116 0.000 1.133 212 L CA 0.008 54.939 54.840 0.152 0.000 0.880 212 L CB 0.012 42.194 42.059 0.207 0.000 1.033 212 L HN 0.251 nan 8.230 nan 0.000 0.450 213 D N 1.759 122.213 120.400 0.090 0.000 2.600 213 D HA 0.032 4.700 4.640 0.047 0.000 0.226 213 D C 1.101 177.436 176.300 0.058 0.000 1.119 213 D CA 0.071 54.111 54.000 0.067 0.000 1.051 213 D CB 0.112 40.944 40.800 0.053 0.000 1.106 213 D HN 0.445 nan 8.370 nan 0.000 0.491 214 I N -1.290 119.319 120.570 0.065 0.000 3.976 214 I HA 0.263 4.461 4.170 0.047 0.000 0.337 214 I C 0.546 176.698 176.117 0.059 0.000 1.359 214 I CA -0.406 60.930 61.300 0.061 0.000 1.098 214 I CB -0.272 37.773 38.000 0.075 0.000 1.027 214 I HN -0.031 nan 8.210 nan 0.000 0.394 215 N N 2.154 120.884 118.700 0.049 0.000 2.727 215 N HA -0.140 4.629 4.740 0.047 0.000 0.249 215 N C -0.220 175.315 175.510 0.042 0.000 1.048 215 N CA 1.038 54.112 53.050 0.040 0.000 0.714 215 N CB -1.077 37.433 38.487 0.039 0.000 0.959 215 N HN 0.875 nan 8.380 nan 0.000 0.544 216 G N -1.196 107.631 108.800 0.044 0.000 2.692 216 G HA2 0.634 4.622 3.960 0.047 0.000 0.291 216 G HA3 0.634 4.622 3.960 0.047 0.000 0.291 216 G C -3.283 171.641 174.900 0.040 0.000 1.423 216 G CA -0.938 44.181 45.100 0.032 0.000 0.843 216 G HN 0.109 nan 8.290 nan 0.000 0.486 217 P HA 0.349 nan 4.420 nan 0.000 0.274 217 P C -0.643 176.816 177.300 0.265 0.000 1.231 217 P CA -0.237 62.949 63.100 0.143 0.000 0.790 217 P CB 1.389 33.235 31.700 0.244 0.000 0.951 218 L N 2.838 124.169 121.223 0.180 0.000 2.324 218 L HA 0.320 4.689 4.340 0.047 0.000 0.274 218 L C 0.283 177.176 176.870 0.039 0.000 1.012 218 L CA -1.118 53.802 54.840 0.133 0.000 0.859 218 L CB 1.183 43.235 42.059 -0.011 0.000 1.224 218 L HN 0.235 nan 8.230 nan 0.000 0.429 219 L N 3.938 125.191 121.223 0.049 0.000 2.369 219 L HA 0.462 4.830 4.340 0.047 0.000 0.279 219 L C 0.320 177.128 176.870 -0.104 0.000 1.108 219 L CA 0.295 54.989 54.840 -0.244 0.000 0.852 219 L CB 0.849 42.497 42.059 -0.685 0.000 1.169 219 L HN 0.653 nan 8.230 nan 0.000 0.452 220 A N 7.720 130.480 122.820 -0.099 0.000 2.508 220 A HA 0.715 5.063 4.320 0.047 0.000 0.336 220 A C -2.573 175.020 177.584 0.016 0.000 1.360 220 A CA -1.402 50.646 52.037 0.019 0.000 0.841 220 A CB -0.122 18.895 19.000 0.028 0.000 1.136 220 A HN 0.596 nan 8.150 nan 0.000 0.489 221 P HA 0.424 nan 4.420 nan 0.000 0.272 221 P C 1.006 178.333 177.300 0.044 0.000 1.230 221 P CA 1.250 64.357 63.100 0.012 0.000 0.788 221 P CB 0.884 32.587 31.700 0.005 0.000 0.949 222 G N 0.215 109.035 108.800 0.033 0.000 2.159 222 G HA2 -0.164 3.824 3.960 0.047 0.000 0.227 222 G HA3 -0.164 3.824 3.960 0.047 0.000 0.227 222 G C 0.001 174.934 174.900 0.056 0.000 0.986 222 G CA -0.577 44.551 45.100 0.046 0.000 0.651 222 G HN 0.418 nan 8.290 nan 0.000 0.523 223 I N 1.071 121.663 120.570 0.037 0.000 2.618 223 I HA 0.411 4.609 4.170 0.047 0.000 0.284 223 I C 1.751 177.903 176.117 0.059 0.000 1.146 223 I CA 1.961 63.294 61.300 0.055 0.000 1.425 223 I CB 0.079 38.084 38.000 0.009 0.000 1.383 223 I HN 1.185 nan 8.210 nan 0.000 0.562 224 G N 4.594 113.499 108.800 0.175 0.000 2.284 224 G HA2 -0.152 3.837 3.960 0.047 0.000 0.216 224 G HA3 -0.152 3.837 3.960 0.047 0.000 0.216 224 G C 0.506 175.501 174.900 0.158 0.000 1.009 224 G CA 0.029 45.277 45.100 0.246 0.000 0.625 224 G HN 0.972 nan 8.290 nan 0.000 0.501 225 A N 0.261 123.146 122.820 0.109 0.000 2.406 225 A HA 0.615 4.963 4.320 0.047 0.000 0.243 225 A C 0.719 178.349 177.584 0.077 0.000 1.082 225 A CA 1.040 53.125 52.037 0.081 0.000 0.786 225 A CB 0.247 19.285 19.000 0.062 0.000 1.029 225 A HN 1.186 nan 8.150 nan 0.000 0.495 226 Q N 0.067 119.903 119.800 0.059 0.000 2.269 226 Q HA 0.355 4.723 4.340 0.047 0.000 0.300 226 Q C 1.181 177.209 176.000 0.046 0.000 1.070 226 Q CA 1.991 57.823 55.803 0.049 0.000 0.957 226 Q CB -0.114 28.647 28.738 0.037 0.000 1.131 226 Q HN 2.001 nan 8.270 nan 0.000 0.377 227 G N 2.557 111.384 108.800 0.045 0.000 2.205 227 G HA2 -0.262 3.726 3.960 0.047 0.000 0.261 227 G HA3 -0.262 3.726 3.960 0.047 0.000 0.261 227 G C 0.343 175.273 174.900 0.051 0.000 0.980 227 G CA 0.293 45.416 45.100 0.038 0.000 0.632 227 G HN 1.346 nan 8.290 nan 0.000 0.533 228 A N -0.354 122.510 122.820 0.074 0.000 2.705 228 A HA 0.867 5.215 4.320 0.047 0.000 0.294 228 A C 0.921 178.584 177.584 0.132 0.000 1.039 228 A CA 1.279 53.378 52.037 0.104 0.000 1.005 228 A CB -0.126 18.937 19.000 0.105 0.000 1.192 228 A HN 2.017 nan 8.150 nan 0.000 0.513 229 A N 0.647 123.539 122.820 0.119 0.000 2.366 229 A HA 0.558 4.906 4.320 0.047 0.000 0.249 229 A C -1.018 176.648 177.584 0.138 0.000 1.084 229 A CA -0.951 51.168 52.037 0.137 0.000 0.794 229 A CB 0.031 19.084 19.000 0.088 0.000 1.034 229 A HN 0.212 nan 8.150 nan 0.000 0.491 230 P HA -0.257 nan 4.420 nan 0.000 0.217 230 P C 1.567 178.922 177.300 0.091 0.000 1.158 230 P CA 2.723 65.902 63.100 0.131 0.000 0.887 230 P CB 0.068 31.832 31.700 0.106 0.000 0.792 231 A N -0.575 122.283 122.820 0.064 0.000 2.070 231 A HA -0.189 4.159 4.320 0.047 0.000 0.220 231 A C 1.776 179.396 177.584 0.060 0.000 1.159 231 A CA 1.778 53.845 52.037 0.050 0.000 0.656 231 A CB -1.109 17.909 19.000 0.030 0.000 0.800 231 A HN 0.138 nan 8.150 nan 0.000 0.453 232 D N -0.104 120.340 120.400 0.074 0.000 2.323 232 D HA 0.011 4.679 4.640 0.047 0.000 0.209 232 D C 1.830 178.190 176.300 0.100 0.000 0.973 232 D CA 0.398 54.441 54.000 0.072 0.000 0.874 232 D CB -0.129 40.711 40.800 0.067 0.000 0.930 232 D HN 0.474 nan 8.370 nan 0.000 0.521 233 L N 0.863 122.170 121.223 0.140 0.000 2.046 233 L HA -0.107 4.261 4.340 0.047 0.000 0.208 233 L C -0.410 176.604 176.870 0.240 0.000 1.077 233 L CA 1.266 56.247 54.840 0.235 0.000 0.747 233 L CB -1.692 40.501 42.059 0.224 0.000 0.896 233 L HN 0.008 nan 8.230 nan 0.000 0.432 234 P HA -0.127 nan 4.420 nan 0.000 0.217 234 P C 1.622 178.986 177.300 0.107 0.000 1.150 234 P CA 1.692 64.868 63.100 0.127 0.000 0.832 234 P CB -0.168 31.580 31.700 0.081 0.000 0.787 235 G N -0.460 108.385 108.800 0.075 0.000 2.422 235 G HA2 -0.200 3.788 3.960 0.047 0.000 0.218 235 G HA3 -0.200 3.788 3.960 0.047 0.000 0.218 235 G C 1.595 176.501 174.900 0.010 0.000 1.146 235 G CA 0.591 45.715 45.100 0.040 0.000 0.769 235 G HN 0.156 nan 8.290 nan 0.000 0.547 236 V N -0.266 119.643 119.914 -0.008 0.000 2.379 236 V HA 0.015 4.163 4.120 0.047 0.000 0.245 236 V C 2.187 178.105 176.094 -0.293 0.000 1.044 236 V CA 1.349 63.538 62.300 -0.185 0.000 1.036 236 V CB -0.440 31.211 31.823 -0.288 0.000 0.664 236 V HN 0.357 nan 8.190 nan 0.000 0.453 237 F N -0.417 119.558 119.950 0.042 0.000 2.721 237 F HA 0.506 5.060 4.527 0.045 0.000 0.301 237 F C 1.687 177.512 175.800 0.042 0.000 1.096 237 F CA 0.582 58.610 58.000 0.046 0.000 1.308 237 F CB -0.062 38.964 39.000 0.044 0.000 1.086 237 F HN 0.279 nan 8.300 nan 0.000 0.587 238 G N 1.283 110.183 108.800 0.167 0.000 2.564 238 G HA2 -0.351 3.637 3.960 0.047 0.000 0.273 238 G HA3 -0.351 3.637 3.960 0.047 0.000 0.273 238 G C 1.265 176.236 174.900 0.117 0.000 1.242 238 G CA 0.184 45.352 45.100 0.113 0.000 0.951 238 G HN 0.488 nan 8.290 nan 0.000 0.564 239 A N -0.688 122.184 122.820 0.087 0.000 2.024 239 A HA 0.283 4.631 4.320 0.047 0.000 0.220 239 A C 2.865 180.495 177.584 0.077 0.000 1.164 239 A CA 3.086 55.165 52.037 0.070 0.000 0.643 239 A CB -0.833 18.198 19.000 0.052 0.000 0.806 239 A HN 2.331 nan 8.150 nan 0.000 0.451 240 A N -0.752 122.134 122.820 0.109 0.000 2.239 240 A HA 0.163 4.511 4.320 0.047 0.000 0.209 240 A C 1.985 179.608 177.584 0.064 0.000 1.171 240 A CA 1.070 53.167 52.037 0.100 0.000 0.768 240 A CB -0.758 18.331 19.000 0.149 0.000 0.790 240 A HN 0.621 nan 8.150 nan 0.000 0.478 241 V N 0.506 120.477 119.914 0.094 0.000 2.568 241 V HA -0.252 3.896 4.120 0.047 0.000 0.253 241 V C 2.379 178.451 176.094 -0.037 0.000 1.072 241 V CA 2.124 64.440 62.300 0.027 0.000 1.084 241 V CB -0.710 31.177 31.823 0.106 0.000 0.676 241 V HN 0.672 nan 8.190 nan 0.000 0.469 242 R N 0.080 120.575 120.500 -0.007 0.000 2.189 242 R HA -0.067 4.301 4.340 0.047 0.000 0.223 242 R C 1.477 177.754 176.300 -0.039 0.000 1.092 242 R CA 1.597 57.686 56.100 -0.018 0.000 0.989 242 R CB -0.431 29.867 30.300 -0.003 0.000 0.876 242 R HN 0.657 nan 8.270 nan 0.000 0.457 243 N N 0.132 118.805 118.700 -0.046 0.000 2.236 243 N HA 0.071 4.840 4.740 0.047 0.000 0.196 243 N C -0.573 174.887 175.510 -0.082 0.000 1.114 243 N CA -0.340 52.683 53.050 -0.046 0.000 0.859 243 N CB 0.914 39.394 38.487 -0.012 0.000 0.982 243 N HN -0.123 nan 8.380 nan 0.000 0.493 244 V N 2.033 121.845 119.914 -0.170 0.000 2.555 244 V HA 0.085 4.233 4.120 0.047 0.000 0.286 244 V C 0.337 176.333 176.094 -0.163 0.000 1.044 244 V CA -0.200 61.931 62.300 -0.281 0.000 1.026 244 V CB 1.637 33.120 31.823 -0.568 0.000 0.981 244 V HN -0.105 nan 8.190 nan 0.000 0.480 245 V N 8.231 128.066 119.914 -0.130 0.000 2.288 245 V HA 0.271 4.419 4.120 0.047 0.000 0.266 245 V C -2.313 173.701 176.094 -0.133 0.000 1.048 245 V CA -1.718 60.522 62.300 -0.102 0.000 0.842 245 V CB 1.076 32.853 31.823 -0.077 0.000 1.064 245 V HN 0.782 nan 8.190 nan 0.000 0.472 246 P HA 0.183 nan 4.420 nan 0.000 0.287 246 P C -0.445 176.808 177.300 -0.078 0.000 1.307 246 P CA -0.152 62.901 63.100 -0.078 0.000 0.777 246 P CB 0.473 32.154 31.700 -0.033 0.000 0.883 247 N N 3.558 122.211 118.700 -0.078 0.000 2.422 247 N HA 0.277 5.046 4.740 0.047 0.000 0.266 247 N C -0.931 174.524 175.510 -0.091 0.000 1.007 247 N CA -0.417 52.585 53.050 -0.080 0.000 0.941 247 N CB 1.091 39.532 38.487 -0.076 0.000 1.115 247 N HN 0.105 nan 8.380 nan 0.000 0.492 248 V N 1.150 120.980 119.914 -0.140 0.000 2.459 248 V HA 0.502 4.650 4.120 0.047 0.000 0.295 248 V C 0.650 176.681 176.094 -0.106 0.000 1.029 248 V CA -0.583 61.582 62.300 -0.225 0.000 0.874 248 V CB 1.184 32.658 31.823 -0.582 0.000 0.985 248 V HN 0.662 nan 8.190 nan 0.000 0.438 249 S N 3.466 119.135 115.700 -0.051 0.000 2.885 249 S HA 0.161 4.659 4.470 0.047 0.000 0.172 249 S C 1.723 176.358 174.600 0.059 0.000 0.703 249 S CA 0.500 58.724 58.200 0.039 0.000 0.820 249 S CB -0.019 63.232 63.200 0.084 0.000 0.766 249 S HN 0.927 nan 8.310 nan 0.000 0.605 250 R N 0.373 120.919 120.500 0.077 0.000 2.105 250 R HA -0.057 4.311 4.340 0.047 0.000 0.239 250 R C 2.141 178.508 176.300 0.112 0.000 1.135 250 R CA 1.749 57.912 56.100 0.105 0.000 0.967 250 R CB -1.101 29.259 30.300 0.100 0.000 0.861 250 R HN 0.563 nan 8.270 nan 0.000 0.442 251 G N -0.472 108.375 108.800 0.079 0.000 2.462 251 G HA2 -0.204 3.784 3.960 0.047 0.000 0.220 251 G HA3 -0.204 3.784 3.960 0.047 0.000 0.220 251 G C 1.204 176.314 174.900 0.350 0.000 1.121 251 G CA 1.046 46.271 45.100 0.209 0.000 0.758 251 G HN 0.270 nan 8.290 nan 0.000 0.559 252 V N 0.113 120.133 119.914 0.177 0.000 2.627 252 V HA 0.145 4.293 4.120 0.047 0.000 0.239 252 V C 2.712 178.997 176.094 0.318 0.000 1.077 252 V CA 0.529 62.999 62.300 0.284 0.000 1.103 252 V CB -0.201 31.708 31.823 0.143 0.000 0.802 252 V HN 0.278 nan 8.190 nan 0.000 0.482 253 L N 1.113 122.493 121.223 0.262 0.000 2.191 253 L HA -0.165 4.204 4.340 0.047 0.000 0.212 253 L C 2.701 179.842 176.870 0.451 0.000 1.103 253 L CA 1.778 56.842 54.840 0.373 0.000 0.769 253 L CB -0.712 41.541 42.059 0.323 0.000 0.908 253 L HN 0.458 nan 8.230 nan 0.000 0.438 254 R N -0.897 119.743 120.500 0.233 0.000 2.241 254 R HA -0.147 4.221 4.340 0.047 0.000 0.224 254 R C 1.626 177.880 176.300 -0.076 0.000 1.101 254 R CA 1.152 57.318 56.100 0.110 0.000 0.995 254 R CB -0.592 29.675 30.300 -0.056 0.000 0.870 254 R HN 0.460 nan 8.270 nan 0.000 0.463 255 H N 0.580 119.695 119.070 0.075 0.000 2.548 255 H HA 0.146 4.730 4.556 0.047 0.000 0.268 255 H C 0.970 176.138 175.328 -0.266 0.000 0.975 255 H CA 0.675 56.690 56.048 -0.055 0.000 1.195 255 H CB 0.058 29.816 29.762 -0.007 0.000 1.397 255 H HN 0.375 nan 8.280 nan 0.000 0.572 256 G N 1.719 110.290 108.800 -0.383 0.000 2.636 256 G HA2 0.085 4.074 3.960 0.047 0.000 0.246 256 G HA3 0.085 4.074 3.960 0.047 0.000 0.246 256 G C -1.592 172.403 174.900 -1.508 0.000 1.216 256 G CA -0.884 43.425 45.100 -1.319 0.000 0.854 256 G HN 0.094 nan 8.290 nan 0.000 0.572 257 P HA 0.072 nan 4.420 nan 0.000 0.255 257 P C 0.108 177.084 177.300 -0.539 0.000 1.248 257 P CA -0.182 62.235 63.100 -1.138 0.000 0.807 257 P CB 0.332 31.726 31.700 -0.510 0.000 1.150 258 D N 1.143 121.305 120.400 -0.398 0.000 2.389 258 D HA -0.033 4.635 4.640 0.047 0.000 0.263 258 D C 1.532 177.730 176.300 -0.169 0.000 1.255 258 D CA 0.151 54.024 54.000 -0.211 0.000 0.914 258 D CB 1.235 41.947 40.800 -0.148 0.000 1.116 258 D HN -0.092 nan 8.370 nan 0.000 0.502 259 V N 3.196 123.039 119.914 -0.118 0.000 2.515 259 V HA -0.151 3.997 4.120 0.047 0.000 0.250 259 V C 2.214 178.273 176.094 -0.059 0.000 1.058 259 V CA 0.996 63.253 62.300 -0.072 0.000 1.064 259 V CB -0.508 31.295 31.823 -0.034 0.000 0.675 259 V HN 0.406 nan 8.190 nan 0.000 0.461 260 R N 1.022 121.482 120.500 -0.066 0.000 2.092 260 R HA 0.095 4.463 4.340 0.047 0.000 0.231 260 R C 2.568 178.819 176.300 -0.082 0.000 1.119 260 R CA 1.431 57.489 56.100 -0.070 0.000 0.970 260 R CB -0.657 29.605 30.300 -0.063 0.000 0.864 260 R HN 0.612 nan 8.270 nan 0.000 0.440 261 A N 1.221 123.992 122.820 -0.082 0.000 1.930 261 A HA -0.106 4.242 4.320 0.047 0.000 0.217 261 A C 2.153 179.681 177.584 -0.094 0.000 1.175 261 A CA 1.031 53.010 52.037 -0.098 0.000 0.627 261 A CB -0.453 18.522 19.000 -0.042 0.000 0.815 261 A HN 0.154 nan 8.150 nan 0.000 0.443 262 L N -1.054 120.145 121.223 -0.039 0.000 2.017 262 L HA -0.207 4.161 4.340 0.047 0.000 0.208 262 L C 2.777 179.654 176.870 0.011 0.000 1.073 262 L CA 1.859 56.712 54.840 0.022 0.000 0.745 262 L CB -0.409 41.668 42.059 0.030 0.000 0.894 262 L HN 0.414 nan 8.230 nan 0.000 0.432 263 R N -0.071 120.413 120.500 -0.027 0.000 2.081 263 R HA -0.142 4.226 4.340 0.047 0.000 0.235 263 R C 2.154 178.409 176.300 -0.075 0.000 1.131 263 R CA 2.248 58.310 56.100 -0.063 0.000 0.960 263 R CB -0.934 29.280 30.300 -0.142 0.000 0.856 263 R HN 0.206 nan 8.270 nan 0.000 0.436 264 T N 0.309 114.806 114.554 -0.096 0.000 2.708 264 T HA -0.099 4.279 4.350 0.047 0.000 0.266 264 T C 1.779 176.421 174.700 -0.096 0.000 1.037 264 T CA 1.569 63.604 62.100 -0.108 0.000 1.146 264 T CB -0.529 68.259 68.868 -0.134 0.000 0.865 264 T HN 0.455 nan 8.240 nan 0.000 0.435 265 A N 1.398 124.150 122.820 -0.114 0.000 1.902 265 A HA 0.184 4.532 4.320 0.047 0.000 0.217 265 A C 2.648 180.346 177.584 0.190 0.000 1.181 265 A CA 1.811 53.837 52.037 -0.019 0.000 0.623 265 A CB -1.121 17.859 19.000 -0.034 0.000 0.818 265 A HN 0.501 nan 8.150 nan 0.000 0.443 266 A N 0.045 122.949 122.820 0.141 0.000 1.902 266 A HA -0.191 4.157 4.320 0.047 0.000 0.217 266 A C 1.783 179.438 177.584 0.117 0.000 1.181 266 A CA 1.956 54.084 52.037 0.153 0.000 0.623 266 A CB -0.629 18.427 19.000 0.093 0.000 0.818 266 A HN 0.448 nan 8.150 nan 0.000 0.443 267 D N -0.865 119.560 120.400 0.042 0.000 2.117 267 D HA -0.151 4.517 4.640 0.047 0.000 0.197 267 D C 2.081 178.389 176.300 0.013 0.000 0.987 267 D CA 1.375 55.382 54.000 0.011 0.000 0.829 267 D CB -0.318 40.460 40.800 -0.036 0.000 0.961 267 D HN 0.552 nan 8.370 nan 0.000 0.460 268 R N -0.451 120.044 120.500 -0.009 0.000 2.073 268 R HA -0.128 4.240 4.340 0.047 0.000 0.234 268 R C 2.266 178.519 176.300 -0.079 0.000 1.134 268 R CA 1.008 57.061 56.100 -0.079 0.000 0.952 268 R CB -0.425 29.777 30.300 -0.163 0.000 0.850 268 R HN 0.075 nan 8.270 nan 0.000 0.433 269 F N 0.783 120.729 119.950 -0.006 0.000 2.095 269 F HA -0.155 4.401 4.527 0.047 0.000 0.298 269 F C 2.590 178.390 175.800 -0.000 0.000 1.104 269 F CA 1.665 59.669 58.000 0.008 0.000 1.232 269 F CB -0.655 38.358 39.000 0.022 0.000 0.987 269 F HN 0.200 nan 8.300 nan 0.000 0.475 270 A N -0.499 122.430 122.820 0.182 0.000 1.908 270 A HA -0.253 4.095 4.320 0.047 0.000 0.218 270 A C 2.064 179.679 177.584 0.051 0.000 1.181 270 A CA 2.017 54.108 52.037 0.091 0.000 0.627 270 A CB -0.758 18.274 19.000 0.053 0.000 0.818 270 A HN 0.353 nan 8.150 nan 0.000 0.445 271 E N 0.348 120.565 120.200 0.029 0.000 2.072 271 E HA -0.146 4.232 4.350 0.047 0.000 0.191 271 E C 1.853 178.454 176.600 0.001 0.000 0.985 271 E CA 1.710 58.113 56.400 0.005 0.000 0.801 271 E CB -0.332 29.360 29.700 -0.014 0.000 0.750 271 E HN 0.708 nan 8.360 nan 0.000 0.452 272 E N -0.165 120.031 120.200 -0.007 0.000 2.110 272 E HA -0.141 4.237 4.350 0.047 0.000 0.193 272 E C 2.200 178.815 176.600 0.025 0.000 0.988 272 E CA 1.264 57.657 56.400 -0.012 0.000 0.804 272 E CB -0.147 29.518 29.700 -0.058 0.000 0.745 272 E HN 0.365 nan 8.360 nan 0.000 0.458 273 I N 0.653 121.257 120.570 0.056 0.000 2.202 273 I HA -0.237 3.961 4.170 0.047 0.000 0.242 273 I C 2.729 178.867 176.117 0.035 0.000 1.091 273 I CA 0.839 62.175 61.300 0.061 0.000 1.368 273 I CB -0.238 37.809 38.000 0.079 0.000 1.058 273 I HN 0.018 nan 8.210 nan 0.000 0.410 274 R N 1.333 121.848 120.500 0.025 0.000 2.091 274 R HA -0.223 4.145 4.340 0.047 0.000 0.238 274 R C 2.339 178.645 176.300 0.011 0.000 1.136 274 R CA 1.868 57.976 56.100 0.013 0.000 0.959 274 R CB -0.272 30.032 30.300 0.007 0.000 0.856 274 R HN 0.380 nan 8.270 nan 0.000 0.437 275 A N 0.533 123.359 122.820 0.010 0.000 1.898 275 A HA -0.064 4.284 4.320 0.047 0.000 0.216 275 A C 2.342 179.934 177.584 0.013 0.000 1.181 275 A CA 1.571 53.612 52.037 0.007 0.000 0.620 275 A CB -0.681 18.320 19.000 0.001 0.000 0.819 275 A HN 0.543 nan 8.150 nan 0.000 0.442 276 A N -0.555 122.277 122.820 0.021 0.000 1.902 276 A HA -0.016 4.333 4.320 0.047 0.000 0.217 276 A C 2.209 179.811 177.584 0.031 0.000 1.181 276 A CA 1.830 53.885 52.037 0.029 0.000 0.623 276 A CB -0.912 18.114 19.000 0.043 0.000 0.818 276 A HN 0.397 nan 8.150 nan 0.000 0.443 277 V N -0.291 119.640 119.914 0.029 0.000 2.427 277 V HA -0.191 3.957 4.120 0.047 0.000 0.248 277 V C 2.975 179.080 176.094 0.019 0.000 1.051 277 V CA 1.765 64.081 62.300 0.026 0.000 1.048 277 V CB -1.033 30.800 31.823 0.017 0.000 0.666 277 V HN 0.609 nan 8.190 nan 0.000 0.456 278 A N -0.165 122.664 122.820 0.014 0.000 1.968 278 A HA 0.251 4.599 4.320 0.047 0.000 0.217 278 A C 1.644 179.235 177.584 0.011 0.000 1.169 278 A CA 1.110 53.153 52.037 0.010 0.000 0.638 278 A CB -0.421 18.583 19.000 0.006 0.000 0.812 278 A HN 0.558 nan 8.150 nan 0.000 0.446 279 A N 0.000 122.828 122.820 0.014 0.000 2.254 279 A HA 0.000 4.348 4.320 0.047 0.000 0.244 279 A CA 0.000 52.045 52.037 0.014 0.000 0.836 279 A CB 0.000 19.008 19.000 0.014 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486