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 3ebl_1_E DATA FIRST_RESID 16 DATA SEQUENCE VPLHTWVLIS NFKLSYNILR RADGTFERDL GEYLDRRVPA NARPLEGVSS DATA SEQUENCE FDHIIDQSVG LEVRIYRAXX XXXXXXXXXX XXXXXLEFLT DAPAAEPFPV DATA SEQUENCE IIFFHGGSFV HSSASSTIYD SLCRRFVKLS KGVVVSVNYR RAPEHRYPCA DATA SEQUENCE YDDGWTALKW VMSQPFMRSX XXXXARVFLS GDSSGGNIAH HVAVRAADEG DATA SEQUENCE VKVCGNILLN AMFGGTERTE SERRLDGKYF VTLQDRDWYW KAYLPEDADR DATA SEQUENCE DHPACNPFGP NGRRLGGLPF AKSLIIVSGL DLTCDRQLAY ADALREDGHH DATA SEQUENCE VKVVQCENAT VGFYLLPNTV HYHEVMEEIS DFLNANL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.216 176.094 0.203 0.000 1.182 16 V CA 0.000 62.433 62.300 0.222 0.000 1.235 16 V CB 0.000 32.067 31.823 0.406 0.000 1.184 17 P HA 0.199 nan 4.420 nan 0.000 0.267 17 P C 0.816 178.268 177.300 0.253 0.000 1.200 17 P CA -0.317 62.884 63.100 0.169 0.000 0.772 17 P CB 0.726 32.501 31.700 0.125 0.000 0.855 18 L N 2.906 124.274 121.223 0.242 0.000 2.012 18 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 18 L C 1.919 178.961 176.870 0.286 0.000 1.073 18 L CA 2.169 57.154 54.840 0.242 0.000 0.748 18 L CB -1.150 40.996 42.059 0.145 0.000 0.891 18 L HN 0.443 nan 8.230 nan 0.000 0.431 19 H N -1.483 117.649 119.070 0.103 0.000 2.387 19 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 19 H C 2.152 177.513 175.328 0.055 0.000 1.090 19 H CA 1.809 57.892 56.048 0.058 0.000 1.332 19 H CB -0.719 29.047 29.762 0.007 0.000 1.386 19 H HN 0.335 nan 8.280 nan 0.000 0.516 20 T N -0.490 114.200 114.554 0.226 0.000 2.737 20 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 20 T C 1.740 176.514 174.700 0.123 0.000 1.038 20 T CA 1.156 63.332 62.100 0.127 0.000 1.144 20 T CB -0.480 68.485 68.868 0.161 0.000 0.866 20 T HN 0.467 nan 8.240 nan 0.000 0.434 21 W N 1.533 122.922 121.300 0.148 0.000 2.338 21 W HA -0.176 4.483 4.660 -0.000 0.000 0.304 21 W C 2.138 178.703 176.519 0.077 0.000 1.212 21 W CA 0.837 58.332 57.345 0.251 0.000 1.264 21 W CB -0.576 29.038 29.460 0.258 0.000 1.142 21 W HN -0.053 nan 8.180 nan 0.000 0.512 22 V N 0.559 120.613 119.914 0.234 0.000 2.307 22 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 22 V C 2.167 178.163 176.094 -0.164 0.000 1.045 22 V CA 1.906 64.231 62.300 0.041 0.000 1.024 22 V CB -1.238 30.630 31.823 0.074 0.000 0.651 22 V HN 0.268 nan 8.190 nan 0.000 0.449 23 L N -0.094 121.049 121.223 -0.134 0.000 1.994 23 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 23 L C 2.217 178.967 176.870 -0.201 0.000 1.071 23 L CA 2.118 56.862 54.840 -0.160 0.000 0.745 23 L CB -0.550 41.459 42.059 -0.083 0.000 0.892 23 L HN 0.168 nan 8.230 nan 0.000 0.431 24 I N -0.852 119.485 120.570 -0.387 0.000 2.315 24 I HA -0.168 4.001 4.170 -0.000 0.000 0.248 24 I C 2.511 178.254 176.117 -0.622 0.000 1.117 24 I CA 1.165 62.101 61.300 -0.607 0.000 1.404 24 I CB -1.732 35.502 38.000 -1.276 0.000 1.071 24 I HN 0.239 nan 8.210 nan 0.000 0.419 25 S N 1.263 116.551 115.700 -0.688 0.000 2.383 25 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 25 S C 1.880 176.262 174.600 -0.365 0.000 1.030 25 S CA 1.347 59.231 58.200 -0.526 0.000 1.002 25 S CB -0.381 62.322 63.200 -0.829 0.000 0.829 25 S HN 0.467 nan 8.310 nan 0.000 0.467 26 N N 0.901 119.383 118.700 -0.363 0.000 2.084 26 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 26 N C 1.398 176.642 175.510 -0.444 0.000 1.030 26 N CA 1.258 54.087 53.050 -0.367 0.000 0.849 26 N CB -0.443 37.797 38.487 -0.412 0.000 1.012 26 N HN 0.317 nan 8.380 nan 0.000 0.423 27 F N 1.749 121.401 119.950 -0.497 0.000 2.095 27 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 27 F C 2.550 177.882 175.800 -0.779 0.000 1.104 27 F CA 1.404 58.926 58.000 -0.797 0.000 1.232 27 F CB -0.474 38.043 39.000 -0.805 0.000 0.987 27 F HN 0.107 nan 8.300 nan 0.000 0.475 28 K N 0.747 120.982 120.400 -0.274 0.000 2.002 28 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 28 K C 2.049 178.604 176.600 -0.075 0.000 1.048 28 K CA 1.591 57.798 56.287 -0.134 0.000 0.930 28 K CB -0.463 32.003 32.500 -0.056 0.000 0.714 28 K HN 0.270 nan 8.250 nan 0.000 0.438 29 L N 0.759 121.913 121.223 -0.114 0.000 2.083 29 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 29 L C 2.770 179.612 176.870 -0.047 0.000 1.083 29 L CA 1.274 56.072 54.840 -0.071 0.000 0.752 29 L CB -0.519 41.486 42.059 -0.090 0.000 0.899 29 L HN 0.308 nan 8.230 nan 0.000 0.433 30 S N -1.018 114.627 115.700 -0.093 0.000 2.368 30 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 30 S C 2.074 176.784 174.600 0.182 0.000 1.029 30 S CA 1.007 59.202 58.200 -0.008 0.000 0.988 30 S CB -0.206 62.942 63.200 -0.086 0.000 0.838 30 S HN 0.342 nan 8.310 nan 0.000 0.462 31 Y N 2.283 122.595 120.300 0.021 0.000 2.373 31 Y HA 0.143 4.693 4.550 -0.000 0.000 0.293 31 Y C 2.327 178.248 175.900 0.035 0.000 1.129 31 Y CA 0.130 58.281 58.100 0.085 0.000 1.226 31 Y CB -1.246 37.233 38.460 0.031 0.000 1.000 31 Y HN 0.289 nan 8.280 nan 0.000 0.549 32 N N 0.895 119.680 118.700 0.142 0.000 2.132 32 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 32 N C 1.581 177.081 175.510 -0.017 0.000 1.015 32 N CA 1.868 54.938 53.050 0.034 0.000 0.864 32 N CB -0.442 38.057 38.487 0.020 0.000 1.006 32 N HN 0.554 nan 8.380 nan 0.000 0.430 33 I N -3.071 117.500 120.570 0.002 0.000 3.883 33 I HA 0.174 4.344 4.170 -0.000 0.000 0.326 33 I C 1.326 177.383 176.117 -0.099 0.000 1.283 33 I CA 0.479 61.754 61.300 -0.042 0.000 1.161 33 I CB -0.158 37.825 38.000 -0.027 0.000 1.012 33 I HN -0.098 nan 8.210 nan 0.000 0.421 34 L N 0.177 121.333 121.223 -0.111 0.000 2.416 34 L HA 0.284 4.624 4.340 -0.000 0.000 0.216 34 L C 1.078 177.681 176.870 -0.444 0.000 1.098 34 L CA 0.138 54.767 54.840 -0.352 0.000 0.840 34 L CB -0.247 41.613 42.059 -0.330 0.000 0.981 34 L HN 0.087 nan 8.230 nan 0.000 0.462 35 R N 1.524 121.831 120.500 -0.321 0.000 2.267 35 R HA 0.282 4.622 4.340 -0.000 0.000 0.319 35 R C -0.306 175.849 176.300 -0.242 0.000 1.067 35 R CA -0.255 55.480 56.100 -0.608 0.000 0.936 35 R CB 0.753 30.260 30.300 -1.321 0.000 1.006 35 R HN 0.144 nan 8.270 nan 0.000 0.452 36 R N 1.615 122.188 120.500 0.122 0.000 2.404 36 R HA 0.205 4.544 4.340 -0.000 0.000 0.291 36 R C 0.958 177.451 176.300 0.322 0.000 1.025 36 R CA -0.244 55.959 56.100 0.171 0.000 0.991 36 R CB 1.211 31.608 30.300 0.162 0.000 1.053 36 R HN 0.694 nan 8.270 nan 0.000 0.479 37 A N 2.147 125.081 122.820 0.190 0.000 2.032 37 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 37 A C 1.288 178.993 177.584 0.200 0.000 1.165 37 A CA 2.040 54.197 52.037 0.200 0.000 0.645 37 A CB -0.440 18.625 19.000 0.108 0.000 0.807 37 A HN 0.856 nan 8.150 nan 0.000 0.453 38 D N -2.418 118.082 120.400 0.166 0.000 2.328 38 D HA 0.285 4.925 4.640 -0.000 0.000 0.226 38 D C 1.128 177.469 176.300 0.069 0.000 1.066 38 D CA 0.846 54.904 54.000 0.097 0.000 0.861 38 D CB -0.626 40.213 40.800 0.065 0.000 0.912 38 D HN 0.802 nan 8.370 nan 0.000 0.521 39 G N 0.063 108.954 108.800 0.152 0.000 2.176 39 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 39 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 39 G C 0.500 175.390 174.900 -0.018 0.000 0.979 39 G CA 0.634 45.653 45.100 -0.135 0.000 0.641 39 G HN 0.803 nan 8.290 nan 0.000 0.530 40 T N -2.142 112.537 114.554 0.207 0.000 2.862 40 T HA 0.751 5.101 4.350 -0.000 0.000 0.276 40 T C -0.380 174.607 174.700 0.479 0.000 0.974 40 T CA -0.556 61.686 62.100 0.238 0.000 0.966 40 T CB 2.486 71.433 68.868 0.133 0.000 1.072 40 T HN 1.045 nan 8.240 nan 0.000 0.538 41 F N 0.069 120.142 119.950 0.204 0.000 2.565 41 F HA 0.424 4.951 4.527 -0.000 0.000 0.313 41 F C -0.347 175.503 175.800 0.084 0.000 1.091 41 F CA -1.151 56.962 58.000 0.188 0.000 0.915 41 F CB 2.075 41.202 39.000 0.211 0.000 1.208 41 F HN 0.556 nan 8.300 nan 0.000 0.453 42 E N 4.615 124.374 120.200 -0.735 0.000 1.852 42 E HA 0.043 4.393 4.350 -0.000 0.000 0.276 42 E C 0.833 177.125 176.600 -0.513 0.000 1.163 42 E CA -0.012 56.079 56.400 -0.515 0.000 1.117 42 E CB 0.503 29.935 29.700 -0.447 0.000 1.124 42 E HN 0.560 nan 8.360 nan 0.000 0.458 43 R N 2.026 122.474 120.500 -0.087 0.000 2.062 43 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 43 R C 0.975 177.338 176.300 0.105 0.000 1.125 43 R CA 1.505 57.718 56.100 0.188 0.000 0.966 43 R CB 0.018 30.480 30.300 0.269 0.000 0.861 43 R HN 0.154 nan 8.270 nan 0.000 0.433 44 D N 0.200 120.628 120.400 0.048 0.000 2.117 44 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 44 D C 1.721 178.059 176.300 0.063 0.000 0.987 44 D CA 1.054 55.086 54.000 0.054 0.000 0.829 44 D CB -0.268 40.544 40.800 0.018 0.000 0.961 44 D HN 0.164 nan 8.370 nan 0.000 0.460 45 L N 0.795 122.019 121.223 0.002 0.000 2.046 45 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 45 L C 2.190 179.124 176.870 0.106 0.000 1.077 45 L CA 1.966 56.822 54.840 0.026 0.000 0.747 45 L CB -1.063 40.963 42.059 -0.056 0.000 0.896 45 L HN 0.075 nan 8.230 nan 0.000 0.432 46 G N -0.967 107.868 108.800 0.058 0.000 2.476 46 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 46 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 46 G C 1.432 176.463 174.900 0.218 0.000 1.164 46 G CA 0.757 45.970 45.100 0.189 0.000 0.768 46 G HN 0.441 nan 8.290 nan 0.000 0.560 47 E N -0.199 120.116 120.200 0.192 0.000 2.077 47 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 47 E C 2.101 178.788 176.600 0.145 0.000 0.989 47 E CA 1.003 57.496 56.400 0.156 0.000 0.800 47 E CB -0.442 29.340 29.700 0.136 0.000 0.746 47 E HN 0.616 nan 8.360 nan 0.000 0.452 48 Y N 1.102 121.428 120.300 0.043 0.000 2.224 48 Y HA -0.122 4.428 4.550 -0.000 0.000 0.289 48 Y C 2.085 177.997 175.900 0.020 0.000 1.146 48 Y CA 1.277 59.390 58.100 0.022 0.000 1.182 48 Y CB -0.074 38.391 38.460 0.008 0.000 0.983 48 Y HN -0.068 nan 8.280 nan 0.000 0.524 49 L N -0.237 121.049 121.223 0.105 0.000 2.509 49 L HA 0.041 4.381 4.340 -0.000 0.000 0.222 49 L C 0.335 177.197 176.870 -0.013 0.000 1.123 49 L CA 0.039 54.893 54.840 0.023 0.000 0.856 49 L CB -0.373 41.754 42.059 0.113 0.000 0.985 49 L HN 0.062 nan 8.230 nan 0.000 0.456 50 D N 1.226 121.652 120.400 0.043 0.000 2.414 50 D HA -0.019 4.621 4.640 -0.000 0.000 0.242 50 D C 0.286 176.572 176.300 -0.024 0.000 1.129 50 D CA 0.084 54.122 54.000 0.063 0.000 0.885 50 D CB 0.684 41.556 40.800 0.120 0.000 1.198 50 D HN -0.084 nan 8.370 nan 0.000 0.437 51 R N 3.261 123.744 120.500 -0.029 0.000 2.202 51 R HA 0.399 4.739 4.340 -0.000 0.000 0.334 51 R C -0.332 175.959 176.300 -0.015 0.000 1.036 51 R CA -0.363 55.702 56.100 -0.058 0.000 0.878 51 R CB 0.324 30.564 30.300 -0.100 0.000 1.067 51 R HN 0.444 nan 8.270 nan 0.000 0.457 52 R N 2.461 122.945 120.500 -0.027 0.000 2.837 52 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 52 R C -1.130 175.159 176.300 -0.017 0.000 0.993 52 R CA -1.015 55.080 56.100 -0.007 0.000 0.931 52 R CB 2.392 32.688 30.300 -0.006 0.000 1.206 52 R HN 0.449 nan 8.270 nan 0.000 0.474 53 V N -1.181 118.732 119.914 -0.002 0.000 2.962 53 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 53 V C -2.515 173.573 176.094 -0.009 0.000 1.099 53 V CA -2.278 60.016 62.300 -0.010 0.000 0.971 53 V CB 1.819 33.640 31.823 -0.003 0.000 1.028 53 V HN 0.667 nan 8.190 nan 0.000 0.430 54 P HA 0.468 nan 4.420 nan 0.000 0.276 54 P C -0.213 177.053 177.300 -0.056 0.000 1.252 54 P CA -0.128 62.951 63.100 -0.035 0.000 0.802 54 P CB 1.106 32.783 31.700 -0.038 0.000 1.035 55 A N 1.762 124.532 122.820 -0.084 0.000 2.425 55 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 55 A C 0.314 177.796 177.584 -0.170 0.000 1.077 55 A CA 0.105 52.047 52.037 -0.158 0.000 0.781 55 A CB -0.505 18.390 19.000 -0.175 0.000 1.020 55 A HN 0.650 nan 8.150 nan 0.000 0.494 56 N N -0.034 118.516 118.700 -0.250 0.000 2.425 56 N HA 0.441 5.181 4.740 -0.000 0.000 0.289 56 N C 0.460 175.736 175.510 -0.389 0.000 1.074 56 N CA 0.186 53.095 53.050 -0.235 0.000 0.905 56 N CB 2.026 40.430 38.487 -0.137 0.000 1.586 56 N HN 0.561 nan 8.380 nan 0.000 0.490 57 A N 2.900 125.505 122.820 -0.358 0.000 1.933 57 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 57 A C 1.351 178.846 177.584 -0.150 0.000 1.175 57 A CA 1.612 53.447 52.037 -0.335 0.000 0.628 57 A CB -0.703 18.282 19.000 -0.024 0.000 0.814 57 A HN 0.804 nan 8.150 nan 0.000 0.444 58 R N 1.793 122.237 120.500 -0.094 0.000 2.421 58 R HA 0.406 4.746 4.340 -0.000 0.000 0.305 58 R C -2.423 173.841 176.300 -0.059 0.000 1.039 58 R CA -1.084 54.987 56.100 -0.049 0.000 1.003 58 R CB -1.308 28.971 30.300 -0.034 0.000 0.959 58 R HN 0.539 nan 8.270 nan 0.000 0.427 59 P HA 0.155 nan 4.420 nan 0.000 0.269 59 P C -0.954 176.336 177.300 -0.017 0.000 1.209 59 P CA -0.370 62.719 63.100 -0.018 0.000 0.776 59 P CB 0.941 32.646 31.700 0.007 0.000 0.876 60 L N 2.523 123.740 121.223 -0.012 0.000 2.356 60 L HA 0.269 4.609 4.340 -0.000 0.000 0.277 60 L C 0.459 177.331 176.870 0.002 0.000 0.996 60 L CA -0.115 54.721 54.840 -0.008 0.000 0.822 60 L CB 0.626 42.678 42.059 -0.011 0.000 1.256 60 L HN 0.482 nan 8.230 nan 0.000 0.413 61 E N 4.306 124.507 120.200 0.002 0.000 2.202 61 E HA -0.293 4.057 4.350 -0.000 0.000 0.214 61 E C 0.957 177.565 176.600 0.012 0.000 1.303 61 E CA 0.724 57.127 56.400 0.006 0.000 0.714 61 E CB -1.528 28.174 29.700 0.003 0.000 1.130 61 E HN 1.242 nan 8.360 nan 0.000 0.356 62 G N -1.763 107.045 108.800 0.014 0.000 2.176 62 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 62 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 62 G C 0.182 175.101 174.900 0.032 0.000 0.979 62 G CA 0.106 45.218 45.100 0.020 0.000 0.641 62 G HN 0.384 nan 8.290 nan 0.000 0.530 63 V N 0.673 120.608 119.914 0.037 0.000 2.638 63 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 63 V C 0.185 176.306 176.094 0.046 0.000 1.052 63 V CA -0.377 61.962 62.300 0.065 0.000 0.885 63 V CB 1.952 33.827 31.823 0.086 0.000 0.999 63 V HN 0.314 nan 8.190 nan 0.000 0.424 64 S N 2.372 118.102 115.700 0.051 0.000 2.638 64 S HA 0.849 5.318 4.470 -0.000 0.000 0.298 64 S C -0.158 174.301 174.600 -0.234 0.000 1.111 64 S CA -0.611 57.519 58.200 -0.117 0.000 1.027 64 S CB 1.831 64.990 63.200 -0.068 0.000 1.064 64 S HN 1.017 nan 8.310 nan 0.000 0.525 65 S N 0.829 116.118 115.700 -0.685 0.000 2.569 65 S HA 0.854 5.324 4.470 -0.000 0.000 0.280 65 S C -1.537 172.425 174.600 -1.064 0.000 1.111 65 S CA -0.811 56.964 58.200 -0.710 0.000 0.887 65 S CB 0.771 63.631 63.200 -0.567 0.000 1.095 65 S HN 0.442 nan 8.310 nan 0.000 0.476 66 F N 0.239 120.072 119.950 -0.195 0.000 2.573 66 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 66 F C -0.460 175.286 175.800 -0.091 0.000 1.148 66 F CA -0.794 57.148 58.000 -0.097 0.000 0.940 66 F CB 1.605 40.577 39.000 -0.047 0.000 1.214 66 F HN 0.455 nan 8.300 nan 0.000 0.448 67 D N 1.587 122.039 120.400 0.086 0.000 2.264 67 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 67 D C -0.716 175.664 176.300 0.134 0.000 1.070 67 D CA 0.240 54.273 54.000 0.055 0.000 0.912 67 D CB 1.095 41.898 40.800 0.005 0.000 1.193 67 D HN 0.606 nan 8.370 nan 0.000 0.427 68 H N 1.550 120.583 119.070 -0.062 0.000 3.099 68 H HA 0.263 4.819 4.556 -0.000 0.000 0.342 68 H C -0.966 174.258 175.328 -0.174 0.000 1.054 68 H CA -0.523 55.466 56.048 -0.098 0.000 1.328 68 H CB 0.977 30.671 29.762 -0.112 0.000 1.876 68 H HN 0.271 nan 8.280 nan 0.000 0.495 69 I N 7.019 127.223 120.570 -0.610 0.000 2.416 69 I HA 0.044 4.214 4.170 -0.000 0.000 0.288 69 I C 1.770 177.519 176.117 -0.613 0.000 1.051 69 I CA 0.041 61.062 61.300 -0.466 0.000 1.375 69 I CB 0.904 38.734 38.000 -0.285 0.000 1.407 69 I HN 0.570 nan 8.210 nan 0.000 0.516 70 I N 0.979 121.294 120.570 -0.424 0.000 4.035 70 I HA 0.353 4.523 4.170 -0.000 0.000 0.321 70 I C 0.167 176.193 176.117 -0.151 0.000 1.289 70 I CA 0.311 61.378 61.300 -0.389 0.000 1.236 70 I CB 0.505 38.088 38.000 -0.695 0.000 1.076 70 I HN 0.374 nan 8.210 nan 0.000 0.418 71 D N 0.954 121.281 120.400 -0.122 0.000 2.363 71 D HA 0.140 4.780 4.640 -0.000 0.000 0.258 71 D C 0.797 177.067 176.300 -0.050 0.000 1.259 71 D CA -0.051 53.921 54.000 -0.048 0.000 0.921 71 D CB 1.536 42.328 40.800 -0.015 0.000 1.201 71 D HN -0.015 nan 8.370 nan 0.000 0.524 72 Q N 1.175 120.948 119.800 -0.045 0.000 2.181 72 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 72 Q C 2.523 178.513 176.000 -0.018 0.000 0.980 72 Q CA 1.760 57.540 55.803 -0.038 0.000 0.862 72 Q CB -0.703 28.017 28.738 -0.029 0.000 0.905 72 Q HN 0.760 nan 8.270 nan 0.000 0.429 73 S N 0.829 116.526 115.700 -0.005 0.000 2.359 73 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 73 S C 2.084 176.685 174.600 0.002 0.000 1.038 73 S CA 2.310 60.514 58.200 0.005 0.000 1.051 73 S CB -0.627 62.582 63.200 0.016 0.000 0.944 73 S HN 0.655 nan 8.310 nan 0.000 0.433 74 V N -2.935 116.976 119.914 -0.005 0.000 3.621 74 V HA 0.623 4.742 4.120 -0.000 0.000 0.285 74 V C 1.248 177.324 176.094 -0.031 0.000 1.346 74 V CA 0.451 62.743 62.300 -0.013 0.000 1.104 74 V CB -0.594 31.219 31.823 -0.017 0.000 0.913 74 V HN 1.467 nan 8.190 nan 0.000 0.432 75 G N 1.154 109.933 108.800 -0.034 0.000 2.272 75 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.280 75 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.280 75 G C -0.395 174.470 174.900 -0.058 0.000 1.067 75 G CA 0.466 45.539 45.100 -0.045 0.000 0.902 75 G HN 0.800 nan 8.290 nan 0.000 0.500 76 L N 0.092 121.277 121.223 -0.063 0.000 2.331 76 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 76 L C 0.240 177.048 176.870 -0.103 0.000 1.106 76 L CA -0.421 54.383 54.840 -0.061 0.000 0.824 76 L CB 1.150 43.188 42.059 -0.035 0.000 1.142 76 L HN 0.358 nan 8.230 nan 0.000 0.443 77 E N 3.227 123.379 120.200 -0.080 0.000 2.256 77 E HA 0.690 5.040 4.350 -0.000 0.000 0.267 77 E C -1.506 175.047 176.600 -0.078 0.000 0.892 77 E CA -0.894 55.445 56.400 -0.102 0.000 0.775 77 E CB 1.976 31.636 29.700 -0.066 0.000 1.207 77 E HN 0.528 nan 8.360 nan 0.000 0.420 78 V N 0.760 120.607 119.914 -0.112 0.000 2.864 78 V HA 0.695 4.814 4.120 -0.000 0.000 0.314 78 V C -0.850 175.229 176.094 -0.025 0.000 1.073 78 V CA -1.000 61.260 62.300 -0.067 0.000 0.956 78 V CB 1.837 33.566 31.823 -0.157 0.000 1.023 78 V HN 0.715 nan 8.190 nan 0.000 0.435 79 R N 2.571 123.081 120.500 0.016 0.000 2.343 79 R HA 0.748 5.088 4.340 -0.000 0.000 0.320 79 R C -1.289 174.955 176.300 -0.093 0.000 0.956 79 R CA -0.654 55.398 56.100 -0.080 0.000 0.836 79 R CB 1.336 31.555 30.300 -0.135 0.000 1.151 79 R HN 0.867 nan 8.270 nan 0.000 0.450 80 I N 4.999 125.514 120.570 -0.091 0.000 2.336 80 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 80 I C -0.944 175.159 176.117 -0.023 0.000 0.991 80 I CA -0.626 60.720 61.300 0.076 0.000 1.227 80 I CB 1.124 39.242 38.000 0.197 0.000 1.366 80 I HN 0.532 nan 8.210 nan 0.000 0.466 81 Y N 4.940 125.369 120.300 0.215 0.000 2.352 81 Y HA 0.872 5.421 4.550 -0.000 0.000 0.339 81 Y C 0.479 176.481 175.900 0.171 0.000 0.992 81 Y CA -0.647 57.558 58.100 0.175 0.000 1.100 81 Y CB 1.288 39.808 38.460 0.100 0.000 1.192 81 Y HN 0.616 nan 8.280 nan 0.000 0.458 82 R N 0.653 121.343 120.500 0.317 0.000 2.707 82 R HA 0.902 5.242 4.340 -0.000 0.000 0.272 82 R C -0.825 175.564 176.300 0.149 0.000 1.011 82 R CA -0.648 55.565 56.100 0.187 0.000 0.893 82 R CB 0.459 30.841 30.300 0.136 0.000 1.233 82 R HN 1.037 nan 8.270 nan 0.000 0.464 102 E N -0.430 119.717 120.200 -0.089 0.000 2.153 102 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 102 E C 2.299 178.842 176.600 -0.095 0.000 0.988 102 E CA 2.342 58.703 56.400 -0.064 0.000 0.811 102 E CB -1.343 28.335 29.700 -0.036 0.000 0.746 102 E HN 2.088 nan 8.360 nan 0.000 0.466 103 F N 0.751 120.613 119.950 -0.146 0.000 2.583 103 F HA 0.346 4.873 4.527 -0.000 0.000 0.297 103 F C 2.946 178.658 175.800 -0.147 0.000 1.131 103 F CA 1.804 59.714 58.000 -0.149 0.000 1.467 103 F CB -1.468 37.415 39.000 -0.195 0.000 1.097 103 F HN 0.589 nan 8.300 nan 0.000 0.586 104 L N -0.370 120.759 121.223 -0.157 0.000 2.201 104 L HA 0.189 4.529 4.340 -0.000 0.000 0.212 104 L C 2.391 179.186 176.870 -0.125 0.000 1.105 104 L CA 2.549 57.302 54.840 -0.145 0.000 0.775 104 L CB -2.198 39.774 42.059 -0.146 0.000 0.913 104 L HN 0.658 nan 8.230 nan 0.000 0.440 105 T N -1.447 113.051 114.554 -0.094 0.000 3.122 105 T HA 0.431 4.780 4.350 -0.000 0.000 0.250 105 T C 0.789 175.453 174.700 -0.060 0.000 1.067 105 T CA 0.798 62.855 62.100 -0.073 0.000 0.966 105 T CB -1.160 67.679 68.868 -0.048 0.000 1.002 105 T HN 0.849 nan 8.240 nan 0.000 0.542 106 D N 0.751 121.114 120.400 -0.062 0.000 2.357 106 D HA 0.684 5.323 4.640 -0.000 0.000 0.242 106 D C 0.621 176.901 176.300 -0.034 0.000 1.153 106 D CA -0.052 53.921 54.000 -0.045 0.000 0.918 106 D CB 0.241 41.012 40.800 -0.048 0.000 1.181 106 D HN 0.706 nan 8.370 nan 0.000 0.435 107 A N 1.350 124.157 122.820 -0.022 0.000 2.498 107 A HA 0.508 4.828 4.320 -0.000 0.000 0.239 107 A C -1.851 175.737 177.584 0.006 0.000 1.068 107 A CA -0.553 51.477 52.037 -0.013 0.000 0.766 107 A CB -0.522 18.473 19.000 -0.009 0.000 1.003 107 A HN 0.597 nan 8.150 nan 0.000 0.497 108 P HA 0.227 nan 4.420 nan 0.000 0.269 108 P C -0.300 177.039 177.300 0.066 0.000 1.205 108 P CA 0.509 63.629 63.100 0.033 0.000 0.780 108 P CB 0.425 32.121 31.700 -0.006 0.000 0.858 109 A N 1.803 124.707 122.820 0.141 0.000 2.301 109 A HA 0.568 4.888 4.320 -0.000 0.000 0.312 109 A C 1.321 178.968 177.584 0.106 0.000 1.182 109 A CA 0.132 52.267 52.037 0.163 0.000 0.826 109 A CB 0.613 19.814 19.000 0.334 0.000 1.134 109 A HN 0.553 nan 8.150 nan 0.000 0.501 110 A N 2.363 125.227 122.820 0.072 0.000 1.834 110 A HA 0.275 4.594 4.320 -0.000 0.000 0.216 110 A C 1.380 178.995 177.584 0.052 0.000 1.203 110 A CA 1.964 54.028 52.037 0.045 0.000 0.621 110 A CB -1.268 17.751 19.000 0.033 0.000 0.841 110 A HN 1.455 nan 8.150 nan 0.000 0.446 111 E N 1.363 121.608 120.200 0.075 0.000 2.344 111 E HA 0.460 4.809 4.350 -0.000 0.000 0.270 111 E C -2.478 174.191 176.600 0.116 0.000 1.021 111 E CA -1.892 54.554 56.400 0.077 0.000 0.887 111 E CB -0.856 28.888 29.700 0.074 0.000 0.997 111 E HN 0.455 nan 8.360 nan 0.000 0.429 112 P HA 0.253 nan 4.420 nan 0.000 0.265 112 P C -0.619 176.755 177.300 0.124 0.000 1.187 112 P CA 0.284 63.391 63.100 0.011 0.000 0.766 112 P CB -0.069 31.624 31.700 -0.012 0.000 0.820 113 F N 1.444 121.411 119.950 0.029 0.000 2.591 113 F HA 0.744 5.271 4.527 -0.000 0.000 0.309 113 F C -3.033 172.814 175.800 0.078 0.000 1.098 113 F CA -3.184 54.841 58.000 0.041 0.000 0.937 113 F CB 1.416 40.434 39.000 0.030 0.000 1.250 113 F HN 0.087 nan 8.300 nan 0.000 0.447 114 P HA 0.257 nan 4.420 nan 0.000 0.279 114 P C -1.031 176.467 177.300 0.331 0.000 1.239 114 P CA -0.344 62.925 63.100 0.281 0.000 0.789 114 P CB 2.161 33.961 31.700 0.167 0.000 0.933 115 V N 5.328 125.407 119.914 0.275 0.000 2.328 115 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 115 V C 0.524 176.788 176.094 0.283 0.000 1.021 115 V CA -0.495 61.965 62.300 0.266 0.000 0.838 115 V CB 0.777 32.699 31.823 0.166 0.000 0.999 115 V HN 0.398 nan 8.190 nan 0.000 0.447 116 I N 6.351 127.069 120.570 0.247 0.000 2.304 116 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 116 I C -0.195 176.050 176.117 0.214 0.000 1.018 116 I CA -0.193 61.242 61.300 0.226 0.000 1.260 116 I CB 1.194 39.274 38.000 0.133 0.000 1.390 116 I HN 0.406 nan 8.210 nan 0.000 0.475 117 I N 6.751 127.422 120.570 0.169 0.000 2.297 117 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 117 I C -0.549 175.513 176.117 -0.091 0.000 1.033 117 I CA -0.367 60.950 61.300 0.027 0.000 1.253 117 I CB 0.818 38.810 38.000 -0.014 0.000 1.396 117 I HN 0.417 nan 8.210 nan 0.000 0.476 118 F N 7.769 127.552 119.950 -0.279 0.000 2.443 118 F HA 0.587 5.114 4.527 -0.000 0.000 0.335 118 F C -1.214 174.289 175.800 -0.495 0.000 1.104 118 F CA -0.908 56.950 58.000 -0.237 0.000 1.013 118 F CB 1.116 40.127 39.000 0.017 0.000 1.136 118 F HN 0.127 nan 8.300 nan 0.000 0.470 119 F N 4.879 124.304 119.950 -0.876 0.000 2.403 119 F HA 0.293 4.820 4.527 -0.000 0.000 0.355 119 F C -0.119 174.895 175.800 -1.309 0.000 1.119 119 F CA -0.924 56.605 58.000 -0.785 0.000 1.007 119 F CB 0.445 39.106 39.000 -0.565 0.000 1.194 119 F HN 0.565 nan 8.300 nan 0.000 0.443 120 H N 0.570 119.190 119.070 -0.750 0.000 2.929 120 H HA 0.467 5.023 4.556 -0.000 0.000 0.358 120 H C 0.648 175.615 175.328 -0.602 0.000 1.111 120 H CA -0.356 55.096 56.048 -0.993 0.000 1.409 120 H CB 0.235 29.441 29.762 -0.926 0.000 1.373 120 H HN 0.704 nan 8.280 nan 0.000 0.610 121 G N -0.516 108.012 108.800 -0.452 0.000 2.516 121 G HA2 0.410 4.370 3.960 -0.000 0.000 0.276 121 G HA3 0.410 4.370 3.960 -0.000 0.000 0.276 121 G C 0.749 175.693 174.900 0.073 0.000 1.390 121 G CA -0.747 44.289 45.100 -0.106 0.000 1.050 121 G HN 1.601 nan 8.290 nan 0.000 0.519 122 G N -2.749 106.042 108.800 -0.015 0.000 2.164 122 G HA2 0.075 4.035 3.960 -0.000 0.000 0.154 122 G HA3 0.075 4.035 3.960 -0.000 0.000 0.154 122 G C 0.596 175.366 174.900 -0.216 0.000 1.014 122 G CA 0.544 45.638 45.100 -0.011 0.000 0.683 122 G HN 1.805 nan 8.290 nan 0.000 0.500 123 S N -1.652 113.804 115.700 -0.407 0.000 3.587 123 S HA -0.291 4.178 4.470 -0.000 0.000 0.337 123 S C 1.198 175.597 174.600 -0.336 0.000 1.119 123 S CA 1.425 59.285 58.200 -0.565 0.000 0.976 123 S CB -1.804 60.840 63.200 -0.926 0.000 0.922 123 S HN 1.795 nan 8.310 nan 0.000 0.503 124 F N -4.581 115.199 119.950 -0.283 0.000 2.502 124 F HA -0.305 4.222 4.527 -0.000 0.000 0.480 124 F C 1.379 177.104 175.800 -0.124 0.000 0.543 124 F CA 1.088 58.950 58.000 -0.231 0.000 1.350 124 F CB -1.524 37.201 39.000 -0.459 0.000 1.999 124 F HN 0.343 nan 8.300 nan 0.000 0.267 125 V N -1.728 118.138 119.914 -0.080 0.000 3.013 125 V HA 0.148 4.268 4.120 -0.000 0.000 0.238 125 V C 1.085 176.878 176.094 -0.501 0.000 1.161 125 V CA 0.901 63.007 62.300 -0.323 0.000 1.170 125 V CB 0.056 31.630 31.823 -0.416 0.000 0.917 125 V HN 0.225 nan 8.190 nan 0.000 0.478 126 H N -0.121 118.798 119.070 -0.251 0.000 2.559 126 H HA 0.680 5.236 4.556 -0.000 0.000 0.343 126 H C 0.241 175.509 175.328 -0.100 0.000 1.209 126 H CA 0.347 56.276 56.048 -0.200 0.000 1.287 126 H CB 1.701 31.265 29.762 -0.331 0.000 1.650 126 H HN 0.306 nan 8.280 nan 0.000 0.567 127 S N -0.121 115.618 115.700 0.065 0.000 3.976 127 S HA -0.140 4.330 4.470 -0.000 0.000 0.652 127 S C -0.263 173.995 174.600 -0.570 0.000 1.522 127 S CA 0.461 58.581 58.200 -0.132 0.000 1.667 127 S CB -0.717 62.483 63.200 -0.000 0.000 0.332 127 S HN 0.937 nan 8.310 nan 0.000 1.594 128 S N -0.836 114.460 115.700 -0.674 0.000 2.588 128 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 128 S C 0.724 175.163 174.600 -0.269 0.000 1.157 128 S CA 0.502 58.413 58.200 -0.483 0.000 0.824 128 S CB 1.183 64.295 63.200 -0.146 0.000 1.126 128 S HN 1.965 nan 8.310 nan 0.000 0.464 129 A N 1.650 124.475 122.820 0.009 0.000 2.019 129 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 129 A C 2.086 179.769 177.584 0.166 0.000 1.164 129 A CA 2.235 54.379 52.037 0.179 0.000 0.644 129 A CB -1.185 17.924 19.000 0.182 0.000 0.805 129 A HN 1.557 nan 8.150 nan 0.000 0.449 130 S N -0.548 115.199 115.700 0.078 0.000 2.562 130 S HA 0.108 4.578 4.470 -0.000 0.000 0.221 130 S C 0.711 175.357 174.600 0.076 0.000 0.975 130 S CA 0.327 58.570 58.200 0.072 0.000 0.918 130 S CB -0.411 62.805 63.200 0.027 0.000 0.772 130 S HN 0.272 nan 8.310 nan 0.000 0.531 131 S N 2.787 118.541 115.700 0.090 0.000 2.525 131 S HA 0.127 4.597 4.470 -0.000 0.000 0.285 131 S C 1.222 175.871 174.600 0.082 0.000 1.283 131 S CA -0.116 58.143 58.200 0.098 0.000 1.072 131 S CB 0.787 64.081 63.200 0.157 0.000 0.867 131 S HN 0.505 nan 8.310 nan 0.000 0.492 132 T N 3.991 118.562 114.554 0.029 0.000 2.699 132 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 132 T C 1.862 176.524 174.700 -0.063 0.000 1.036 132 T CA 1.939 64.034 62.100 -0.009 0.000 1.147 132 T CB -0.615 68.236 68.868 -0.028 0.000 0.862 132 T HN 0.817 nan 8.240 nan 0.000 0.446 133 I N -1.748 118.743 120.570 -0.131 0.000 2.361 133 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 133 I C 2.106 177.987 176.117 -0.393 0.000 1.133 133 I CA 1.665 62.784 61.300 -0.302 0.000 1.413 133 I CB -0.643 37.087 38.000 -0.450 0.000 1.073 133 I HN 0.123 nan 8.210 nan 0.000 0.424 134 Y N 1.172 121.467 120.300 -0.008 0.000 2.397 134 Y HA -0.025 4.524 4.550 -0.000 0.000 0.292 134 Y C 2.264 178.097 175.900 -0.112 0.000 1.115 134 Y CA 1.005 59.100 58.100 -0.009 0.000 1.208 134 Y CB -0.692 37.889 38.460 0.202 0.000 1.046 134 Y HN 0.234 nan 8.280 nan 0.000 0.552 135 D N -0.741 119.717 120.400 0.096 0.000 2.104 135 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 135 D C 2.470 178.684 176.300 -0.142 0.000 0.994 135 D CA 1.779 55.815 54.000 0.061 0.000 0.830 135 D CB -0.080 40.801 40.800 0.136 0.000 0.959 135 D HN 0.127 nan 8.370 nan 0.000 0.452 136 S N -1.003 114.619 115.700 -0.129 0.000 2.359 136 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 136 S C 1.935 176.366 174.600 -0.281 0.000 1.035 136 S CA 1.136 59.235 58.200 -0.168 0.000 1.018 136 S CB -0.548 62.571 63.200 -0.136 0.000 0.876 136 S HN 0.332 nan 8.310 nan 0.000 0.448 137 L N 1.446 122.451 121.223 -0.364 0.000 2.042 137 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 137 L C 2.534 178.851 176.870 -0.921 0.000 1.076 137 L CA 1.984 56.451 54.840 -0.621 0.000 0.749 137 L CB -1.123 40.548 42.059 -0.648 0.000 0.893 137 L HN 0.486 nan 8.230 nan 0.000 0.432 138 C N -0.578 118.219 119.300 -0.838 0.000 2.440 138 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 138 C C 2.752 177.333 174.990 -0.681 0.000 1.295 138 C CA 0.745 59.230 59.018 -0.889 0.000 1.738 138 C CB -1.048 25.960 27.740 -1.220 0.000 1.987 138 C HN 0.512 nan 8.230 nan 0.000 0.492 139 R N 0.533 120.679 120.500 -0.591 0.000 2.105 139 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 139 R C 2.436 178.647 176.300 -0.148 0.000 1.135 139 R CA 1.317 57.255 56.100 -0.269 0.000 0.967 139 R CB -0.273 29.942 30.300 -0.141 0.000 0.861 139 R HN 0.599 nan 8.270 nan 0.000 0.442 140 R N -0.330 120.061 120.500 -0.182 0.000 2.075 140 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 140 R C 2.125 178.476 176.300 0.085 0.000 1.126 140 R CA 1.205 57.272 56.100 -0.055 0.000 0.963 140 R CB -0.314 29.944 30.300 -0.070 0.000 0.858 140 R HN 0.139 nan 8.270 nan 0.000 0.435 141 F N 0.779 120.624 119.950 -0.176 0.000 2.161 141 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 141 F C 2.426 178.165 175.800 -0.102 0.000 1.089 141 F CA 0.554 58.457 58.000 -0.161 0.000 1.282 141 F CB -1.042 37.825 39.000 -0.223 0.000 1.010 141 F HN -0.210 nan 8.300 nan 0.000 0.485 142 V N 0.109 120.083 119.914 0.099 0.000 2.295 142 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 142 V C 2.316 178.442 176.094 0.053 0.000 1.049 142 V CA 1.944 64.288 62.300 0.074 0.000 1.024 142 V CB -0.630 31.240 31.823 0.078 0.000 0.648 142 V HN 0.256 nan 8.190 nan 0.000 0.447 143 K N -0.107 120.320 120.400 0.046 0.000 2.097 143 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 143 K C 2.065 178.686 176.600 0.035 0.000 1.049 143 K CA 1.596 57.906 56.287 0.038 0.000 0.933 143 K CB -0.357 32.165 32.500 0.037 0.000 0.717 143 K HN 0.409 nan 8.250 nan 0.000 0.442 144 L N 0.364 121.613 121.223 0.043 0.000 2.240 144 L HA -0.030 4.309 4.340 -0.000 0.000 0.211 144 L C 1.864 178.724 176.870 -0.016 0.000 1.106 144 L CA 1.677 56.529 54.840 0.019 0.000 0.793 144 L CB -0.085 41.992 42.059 0.030 0.000 0.927 144 L HN 0.090 nan 8.230 nan 0.000 0.446 145 S N -2.246 113.444 115.700 -0.017 0.000 2.512 145 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 145 S C 0.748 175.356 174.600 0.012 0.000 1.006 145 S CA -0.199 57.978 58.200 -0.038 0.000 0.915 145 S CB -0.152 63.006 63.200 -0.071 0.000 0.824 145 S HN 0.417 nan 8.310 nan 0.000 0.497 146 K N 0.928 121.341 120.400 0.022 0.000 2.960 146 K HA -0.140 4.180 4.320 -0.000 0.000 0.259 146 K C 0.566 177.185 176.600 0.032 0.000 1.025 146 K CA 0.963 57.263 56.287 0.022 0.000 0.756 146 K CB -2.626 29.887 32.500 0.023 0.000 1.221 146 K HN 0.644 nan 8.250 nan 0.000 0.483 147 G N -0.731 108.108 108.800 0.065 0.000 3.122 147 G HA2 0.651 4.611 3.960 -0.000 0.000 0.180 147 G HA3 0.651 4.611 3.960 -0.000 0.000 0.180 147 G C -0.777 174.179 174.900 0.094 0.000 1.279 147 G CA -0.360 44.824 45.100 0.140 0.000 0.987 147 G HN 0.027 nan 8.290 nan 0.000 0.589 148 V N -0.271 119.777 119.914 0.223 0.000 2.628 148 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 148 V C -0.501 175.747 176.094 0.256 0.000 1.045 148 V CA -0.570 61.859 62.300 0.217 0.000 0.905 148 V CB 1.771 33.747 31.823 0.255 0.000 0.997 148 V HN 0.427 nan 8.190 nan 0.000 0.436 149 V N 4.619 124.708 119.914 0.292 0.000 2.495 149 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 149 V C -0.455 175.876 176.094 0.396 0.000 1.031 149 V CA -0.597 61.895 62.300 0.320 0.000 0.871 149 V CB 2.065 34.034 31.823 0.243 0.000 0.988 149 V HN 0.589 nan 8.190 nan 0.000 0.432 150 V N 3.497 123.602 119.914 0.319 0.000 2.326 150 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 150 V C 0.180 176.407 176.094 0.221 0.000 1.015 150 V CA -0.246 62.219 62.300 0.275 0.000 0.823 150 V CB 1.520 33.496 31.823 0.255 0.000 1.009 150 V HN 0.853 nan 8.190 nan 0.000 0.436 151 S N 4.409 120.289 115.700 0.301 0.000 2.457 151 S HA 0.612 5.082 4.470 -0.000 0.000 0.289 151 S C -0.404 174.288 174.600 0.152 0.000 1.163 151 S CA -0.432 57.946 58.200 0.297 0.000 1.078 151 S CB 1.159 64.668 63.200 0.515 0.000 0.987 151 S HN 0.469 nan 8.310 nan 0.000 0.482 152 V N 5.782 125.728 119.914 0.054 0.000 2.383 152 V HA 0.301 4.421 4.120 -0.000 0.000 0.275 152 V C 0.396 176.621 176.094 0.218 0.000 1.036 152 V CA -0.880 61.486 62.300 0.110 0.000 0.889 152 V CB 1.005 32.910 31.823 0.137 0.000 0.985 152 V HN 0.878 nan 8.190 nan 0.000 0.459 153 N N 4.480 123.262 118.700 0.137 0.000 3.050 153 N HA 0.168 4.908 4.740 -0.000 0.000 0.289 153 N C -0.336 175.213 175.510 0.063 0.000 1.209 153 N CA -0.358 52.743 53.050 0.085 0.000 1.154 153 N CB -0.303 38.202 38.487 0.031 0.000 1.444 153 N HN 0.667 nan 8.380 nan 0.000 0.529 154 Y N -0.558 119.793 120.300 0.085 0.000 2.379 154 Y HA 0.350 4.900 4.550 -0.000 0.000 0.337 154 Y C 0.560 176.454 175.900 -0.009 0.000 1.238 154 Y CA -1.144 56.970 58.100 0.023 0.000 1.405 154 Y CB 0.542 38.998 38.460 -0.006 0.000 1.310 154 Y HN 0.033 nan 8.280 nan 0.000 0.569 155 R N 3.211 123.756 120.500 0.076 0.000 2.570 155 R HA 0.243 4.583 4.340 -0.000 0.000 0.277 155 R C -0.418 175.956 176.300 0.123 0.000 1.039 155 R CA -0.061 55.985 56.100 -0.090 0.000 1.065 155 R CB 0.388 30.441 30.300 -0.412 0.000 0.964 155 R HN 0.756 nan 8.270 nan 0.000 0.428 156 R N 1.113 121.698 120.500 0.142 0.000 2.787 156 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 156 R C -0.440 175.989 176.300 0.215 0.000 0.993 156 R CA -0.797 55.407 56.100 0.173 0.000 0.993 156 R CB 1.737 32.048 30.300 0.019 0.000 1.155 156 R HN 0.613 nan 8.270 nan 0.000 0.486 157 A N 2.121 125.051 122.820 0.184 0.000 2.366 157 A HA 0.287 4.607 4.320 -0.000 0.000 0.249 157 A C -1.835 175.737 177.584 -0.020 0.000 1.084 157 A CA -1.154 50.955 52.037 0.120 0.000 0.794 157 A CB -0.019 19.096 19.000 0.192 0.000 1.034 157 A HN 0.549 nan 8.150 nan 0.000 0.491 158 P HA 0.120 nan 4.420 nan 0.000 0.255 158 P C 0.419 177.686 177.300 -0.054 0.000 1.248 158 P CA 0.398 63.478 63.100 -0.033 0.000 0.807 158 P CB 0.361 32.018 31.700 -0.072 0.000 1.150 159 E N -0.468 119.691 120.200 -0.067 0.000 2.110 159 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 159 E C 0.017 176.328 176.600 -0.481 0.000 0.988 159 E CA 1.279 57.528 56.400 -0.252 0.000 0.804 159 E CB -0.749 28.788 29.700 -0.272 0.000 0.745 159 E HN 0.528 nan 8.360 nan 0.000 0.458 160 H N -0.223 118.858 119.070 0.018 0.000 2.792 160 H HA 0.381 4.937 4.556 -0.000 0.000 0.298 160 H C -0.258 175.080 175.328 0.015 0.000 1.042 160 H CA -0.599 55.456 56.048 0.012 0.000 1.300 160 H CB 0.848 30.629 29.762 0.032 0.000 1.431 160 H HN -0.105 nan 8.280 nan 0.000 0.496 161 R N 0.847 121.353 120.500 0.009 0.000 2.574 161 R HA 0.140 4.480 4.340 -0.000 0.000 0.266 161 R C -0.249 175.905 176.300 -0.244 0.000 1.157 161 R CA -1.033 54.990 56.100 -0.128 0.000 1.187 161 R CB 0.747 30.937 30.300 -0.184 0.000 1.179 161 R HN 0.565 nan 8.270 nan 0.000 0.600 162 Y N 2.921 122.703 120.300 -0.863 0.000 2.987 162 Y HA -0.082 4.468 4.550 -0.000 0.000 0.339 162 Y C -1.607 174.090 175.900 -0.338 0.000 1.272 162 Y CA -0.485 57.130 58.100 -0.808 0.000 1.562 162 Y CB 0.488 38.351 38.460 -0.995 0.000 1.253 162 Y HN 0.377 nan 8.280 nan 0.000 0.604 163 P HA 0.196 nan 4.420 nan 0.000 0.276 163 P C 0.609 177.669 177.300 -0.398 0.000 1.585 163 P CA 0.084 62.584 63.100 -1.002 0.000 1.162 163 P CB -0.232 30.818 31.700 -1.083 0.000 1.556 164 C N 0.466 119.635 119.300 -0.218 0.000 2.401 164 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 164 C C 2.943 177.908 174.990 -0.042 0.000 1.233 164 C CA 1.734 60.709 59.018 -0.071 0.000 1.753 164 C CB -1.585 26.168 27.740 0.021 0.000 2.029 164 C HN 0.362 nan 8.230 nan 0.000 0.478 165 A N -0.479 122.301 122.820 -0.067 0.000 1.858 165 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 165 A C 1.886 179.391 177.584 -0.133 0.000 1.190 165 A CA 1.743 53.714 52.037 -0.110 0.000 0.617 165 A CB -1.064 17.794 19.000 -0.237 0.000 0.827 165 A HN 0.726 nan 8.150 nan 0.000 0.443 166 Y N 0.225 120.485 120.300 -0.067 0.000 2.128 166 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 166 Y C 2.406 178.312 175.900 0.010 0.000 1.154 166 Y CA 0.641 58.696 58.100 -0.075 0.000 1.149 166 Y CB -0.369 38.057 38.460 -0.056 0.000 0.976 166 Y HN 0.273 nan 8.280 nan 0.000 0.505 167 D N 0.231 120.719 120.400 0.146 0.000 2.149 167 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 167 D C 1.534 177.960 176.300 0.209 0.000 0.990 167 D CA 1.434 55.532 54.000 0.163 0.000 0.839 167 D CB -0.397 40.446 40.800 0.071 0.000 0.948 167 D HN 0.405 nan 8.370 nan 0.000 0.460 168 D N -0.091 120.398 120.400 0.148 0.000 2.144 168 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 168 D C 2.171 178.617 176.300 0.243 0.000 0.978 168 D CA 1.155 55.254 54.000 0.165 0.000 0.833 168 D CB -0.544 40.349 40.800 0.155 0.000 0.961 168 D HN 0.262 nan 8.370 nan 0.000 0.470 169 G N 0.155 109.099 108.800 0.240 0.000 2.408 169 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 169 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 169 G C 1.497 176.633 174.900 0.394 0.000 1.150 169 G CA 0.302 45.621 45.100 0.366 0.000 0.776 169 G HN 0.319 nan 8.290 nan 0.000 0.542 170 W N 1.620 123.010 121.300 0.149 0.000 2.355 170 W HA -0.157 4.502 4.660 -0.000 0.000 0.309 170 W C 2.280 178.889 176.519 0.152 0.000 1.206 170 W CA 1.747 59.172 57.345 0.133 0.000 1.284 170 W CB -0.407 29.107 29.460 0.089 0.000 1.145 170 W HN 0.232 nan 8.180 nan 0.000 0.502 171 T N 1.488 116.130 114.554 0.147 0.000 2.665 171 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 171 T C 2.014 176.752 174.700 0.063 0.000 1.035 171 T CA 2.316 64.447 62.100 0.051 0.000 1.151 171 T CB -0.879 68.056 68.868 0.113 0.000 0.862 171 T HN 0.267 nan 8.240 nan 0.000 0.438 172 A N 1.298 124.202 122.820 0.140 0.000 1.883 172 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 172 A C 2.258 179.949 177.584 0.178 0.000 1.186 172 A CA 1.471 53.619 52.037 0.185 0.000 0.624 172 A CB -0.917 18.221 19.000 0.230 0.000 0.822 172 A HN 0.382 nan 8.150 nan 0.000 0.444 173 L N 0.391 121.656 121.223 0.070 0.000 1.970 173 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 173 L C 2.549 179.314 176.870 -0.175 0.000 1.071 173 L CA 2.734 57.543 54.840 -0.050 0.000 0.751 173 L CB -0.856 41.135 42.059 -0.113 0.000 0.889 173 L HN 0.260 nan 8.230 nan 0.000 0.432 174 K N -1.434 118.735 120.400 -0.386 0.000 2.103 174 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 174 K C 1.711 178.254 176.600 -0.096 0.000 1.048 174 K CA 1.522 57.610 56.287 -0.332 0.000 0.930 174 K CB -1.439 30.793 32.500 -0.447 0.000 0.716 174 K HN 0.752 nan 8.250 nan 0.000 0.444 175 W N 0.610 121.825 121.300 -0.142 0.000 2.358 175 W HA -0.183 4.477 4.660 -0.000 0.000 0.303 175 W C 1.761 178.251 176.519 -0.048 0.000 1.208 175 W CA 1.090 58.400 57.345 -0.059 0.000 1.274 175 W CB -0.328 29.129 29.460 -0.004 0.000 1.138 175 W HN -0.031 nan 8.180 nan 0.000 0.515 176 V N 1.312 121.239 119.914 0.023 0.000 2.295 176 V HA -0.364 3.756 4.120 -0.000 0.000 0.246 176 V C 2.408 178.341 176.094 -0.268 0.000 1.049 176 V CA 2.049 64.242 62.300 -0.177 0.000 1.024 176 V CB -0.927 30.942 31.823 0.077 0.000 0.648 176 V HN 0.162 nan 8.190 nan 0.000 0.447 177 M N 1.077 120.564 119.600 -0.188 0.000 2.082 177 M HA -0.157 4.323 4.480 -0.000 0.000 0.258 177 M C 2.358 178.526 176.300 -0.220 0.000 1.069 177 M CA 2.444 57.635 55.300 -0.182 0.000 1.102 177 M CB -1.780 30.727 32.600 -0.155 0.000 1.336 177 M HN 0.629 nan 8.290 nan 0.000 0.404 178 S N -0.516 115.025 115.700 -0.266 0.000 2.660 178 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 178 S C 0.544 174.941 174.600 -0.338 0.000 0.966 178 S CA 0.050 58.095 58.200 -0.258 0.000 0.940 178 S CB -0.257 62.820 63.200 -0.206 0.000 0.773 178 S HN 0.379 nan 8.310 nan 0.000 0.535 179 Q N 1.866 121.403 119.800 -0.438 0.000 2.314 179 Q HA 0.356 4.695 4.340 -0.000 0.000 0.259 179 Q C -1.883 173.971 176.000 -0.244 0.000 0.951 179 Q CA -2.663 52.889 55.803 -0.420 0.000 0.909 179 Q CB 1.389 29.745 28.738 -0.637 0.000 1.236 179 Q HN 0.167 nan 8.270 nan 0.000 0.444 180 P HA -0.218 nan 4.420 nan 0.000 0.216 180 P C 1.452 178.709 177.300 -0.072 0.000 1.153 180 P CA 1.790 64.826 63.100 -0.107 0.000 0.858 180 P CB -0.157 31.493 31.700 -0.084 0.000 0.789 181 F N 0.124 120.028 119.950 -0.077 0.000 2.161 181 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 181 F C 2.336 178.204 175.800 0.114 0.000 1.089 181 F CA 1.822 59.819 58.000 -0.004 0.000 1.282 181 F CB -1.709 37.260 39.000 -0.051 0.000 1.010 181 F HN -0.155 nan 8.300 nan 0.000 0.485 182 M N 0.691 120.302 119.600 0.019 0.000 2.374 182 M HA 0.067 4.547 4.480 -0.000 0.000 0.264 182 M C 1.657 177.893 176.300 -0.107 0.000 1.067 182 M CA 0.985 56.315 55.300 0.049 0.000 1.103 182 M CB -1.765 30.788 32.600 -0.078 0.000 1.402 182 M HN 0.419 nan 8.290 nan 0.000 0.444 183 R N 1.609 122.045 120.500 -0.107 0.000 2.491 183 R HA 0.402 4.741 4.340 -0.000 0.000 0.283 183 R C 0.516 176.704 176.300 -0.187 0.000 1.072 183 R CA 0.168 56.169 56.100 -0.165 0.000 1.048 183 R CB -0.615 29.618 30.300 -0.111 0.000 0.983 183 R HN 0.520 nan 8.270 nan 0.000 0.450 191 R N 1.630 121.977 120.500 -0.255 0.000 2.408 191 R HA 0.621 4.961 4.340 -0.000 0.000 0.308 191 R C -0.495 175.714 176.300 -0.153 0.000 1.210 191 R CA 0.061 56.035 56.100 -0.209 0.000 1.115 191 R CB 0.102 30.297 30.300 -0.174 0.000 1.127 191 R HN 1.228 nan 8.270 nan 0.000 0.523 192 V N 3.389 123.168 119.914 -0.225 0.000 2.427 192 V HA 0.630 4.750 4.120 -0.000 0.000 0.286 192 V C -0.616 175.313 176.094 -0.274 0.000 1.034 192 V CA -0.661 61.569 62.300 -0.117 0.000 0.893 192 V CB 1.139 32.919 31.823 -0.072 0.000 0.982 192 V HN 0.713 nan 8.190 nan 0.000 0.452 193 F N 4.697 124.670 119.950 0.039 0.000 2.482 193 F HA 0.613 5.140 4.527 -0.000 0.000 0.331 193 F C -0.016 175.843 175.800 0.098 0.000 1.115 193 F CA -0.638 57.406 58.000 0.074 0.000 0.955 193 F CB 1.619 40.670 39.000 0.086 0.000 1.136 193 F HN 0.188 nan 8.300 nan 0.000 0.452 194 L N 2.563 123.952 121.223 0.277 0.000 2.307 194 L HA 0.649 4.989 4.340 -0.000 0.000 0.282 194 L C 0.011 177.048 176.870 0.279 0.000 1.051 194 L CA -0.383 54.621 54.840 0.274 0.000 0.804 194 L CB 1.700 43.933 42.059 0.290 0.000 1.197 194 L HN 0.618 nan 8.230 nan 0.000 0.431 195 S N 1.219 117.088 115.700 0.281 0.000 2.564 195 S HA 0.943 5.412 4.470 -0.000 0.000 0.274 195 S C -0.774 173.976 174.600 0.251 0.000 1.124 195 S CA -0.154 58.218 58.200 0.286 0.000 0.869 195 S CB 2.063 65.477 63.200 0.356 0.000 1.105 195 S HN 0.901 nan 8.310 nan 0.000 0.472 196 G N 2.189 111.090 108.800 0.170 0.000 2.519 196 G HA2 0.458 4.418 3.960 -0.000 0.000 0.292 196 G HA3 0.458 4.418 3.960 -0.000 0.000 0.292 196 G C -2.220 172.655 174.900 -0.041 0.000 1.507 196 G CA -0.601 44.430 45.100 -0.115 0.000 0.806 196 G HN 0.767 nan 8.290 nan 0.000 0.523 197 D N -0.384 119.964 120.400 -0.087 0.000 2.272 197 D HA 0.743 5.383 4.640 -0.000 0.000 0.247 197 D C 0.839 177.054 176.300 -0.141 0.000 0.990 197 D CA 0.338 54.291 54.000 -0.079 0.000 0.931 197 D CB 1.620 42.424 40.800 0.006 0.000 1.195 197 D HN 1.173 nan 8.370 nan 0.000 0.477 198 S N 1.087 116.717 115.700 -0.118 0.000 3.736 198 S HA -0.354 4.116 4.470 -0.000 0.000 0.627 198 S C 1.666 176.020 174.600 -0.409 0.000 2.426 198 S CA 2.955 61.034 58.200 -0.203 0.000 4.022 198 S CB -1.850 61.263 63.200 -0.146 0.000 0.237 198 S HN 1.367 nan 8.310 nan 0.000 0.967 199 S N 1.217 116.542 115.700 -0.626 0.000 2.413 199 S HA -0.110 4.359 4.470 -0.000 0.000 0.237 199 S C 2.157 176.233 174.600 -0.873 0.000 1.044 199 S CA 2.435 59.940 58.200 -1.159 0.000 1.024 199 S CB -1.772 60.353 63.200 -1.792 0.000 0.829 199 S HN 1.832 nan 8.310 nan 0.000 0.475 200 G N 0.912 109.352 108.800 -0.601 0.000 2.448 200 G HA2 0.150 4.110 3.960 -0.000 0.000 0.219 200 G HA3 0.150 4.110 3.960 -0.000 0.000 0.219 200 G C 1.357 176.077 174.900 -0.300 0.000 1.127 200 G CA 0.618 45.427 45.100 -0.485 0.000 0.766 200 G HN 0.699 nan 8.290 nan 0.000 0.552 201 G N 0.682 109.318 108.800 -0.272 0.000 2.394 201 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.215 201 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.215 201 G C 1.688 176.493 174.900 -0.158 0.000 1.165 201 G CA 0.975 45.975 45.100 -0.167 0.000 0.784 201 G HN 0.436 nan 8.290 nan 0.000 0.535 202 N N 1.187 119.721 118.700 -0.277 0.000 2.043 202 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 202 N C 2.347 178.014 175.510 0.262 0.000 1.037 202 N CA 1.435 54.480 53.050 -0.009 0.000 0.851 202 N CB -0.303 38.258 38.487 0.125 0.000 1.027 202 N HN 0.363 nan 8.380 nan 0.000 0.422 203 I N 1.454 122.048 120.570 0.041 0.000 2.151 203 I HA -0.298 3.871 4.170 -0.000 0.000 0.243 203 I C 2.595 178.578 176.117 -0.222 0.000 1.080 203 I CA 1.423 62.657 61.300 -0.111 0.000 1.339 203 I CB -0.476 37.024 38.000 -0.833 0.000 1.039 203 I HN 0.169 nan 8.210 nan 0.000 0.409 204 A N 0.300 123.035 122.820 -0.143 0.000 1.892 204 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 204 A C 2.216 179.904 177.584 0.173 0.000 1.188 204 A CA 2.480 54.593 52.037 0.127 0.000 0.631 204 A CB -1.133 18.017 19.000 0.249 0.000 0.822 204 A HN 0.616 nan 8.150 nan 0.000 0.447 205 H N -0.658 118.478 119.070 0.110 0.000 2.290 205 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 205 H C 1.998 177.328 175.328 0.004 0.000 1.087 205 H CA 2.362 58.503 56.048 0.155 0.000 1.291 205 H CB -0.434 29.416 29.762 0.147 0.000 1.369 205 H HN 0.636 nan 8.280 nan 0.000 0.492 206 H N -0.775 118.111 119.070 -0.306 0.000 2.423 206 H HA -0.058 4.497 4.556 -0.000 0.000 0.297 206 H C 2.533 177.685 175.328 -0.293 0.000 1.075 206 H CA 1.388 57.118 56.048 -0.531 0.000 1.342 206 H CB -0.112 29.066 29.762 -0.973 0.000 1.395 206 H HN 0.300 nan 8.280 nan 0.000 0.530 207 V N 1.135 121.035 119.914 -0.023 0.000 2.515 207 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 207 V C 2.772 178.975 176.094 0.182 0.000 1.058 207 V CA 1.309 63.691 62.300 0.137 0.000 1.064 207 V CB -0.856 31.093 31.823 0.209 0.000 0.675 207 V HN 0.435 nan 8.190 nan 0.000 0.461 208 A N -0.095 122.812 122.820 0.145 0.000 1.898 208 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 208 A C 2.385 180.129 177.584 0.267 0.000 1.181 208 A CA 1.845 54.012 52.037 0.217 0.000 0.620 208 A CB -0.554 18.615 19.000 0.282 0.000 0.819 208 A HN 0.325 nan 8.150 nan 0.000 0.442 209 V N 0.085 120.053 119.914 0.090 0.000 2.295 209 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 209 V C 2.630 178.698 176.094 -0.043 0.000 1.049 209 V CA 2.281 64.548 62.300 -0.054 0.000 1.024 209 V CB -0.824 30.811 31.823 -0.314 0.000 0.648 209 V HN 0.674 nan 8.190 nan 0.000 0.447 210 R N 0.260 120.704 120.500 -0.093 0.000 2.105 210 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 210 R C 2.192 178.424 176.300 -0.113 0.000 1.135 210 R CA 1.746 57.711 56.100 -0.224 0.000 0.967 210 R CB -0.409 29.629 30.300 -0.436 0.000 0.861 210 R HN 0.510 nan 8.270 nan 0.000 0.442 211 A N 0.268 123.191 122.820 0.172 0.000 1.929 211 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 211 A C 2.268 179.956 177.584 0.173 0.000 1.176 211 A CA 1.320 53.546 52.037 0.315 0.000 0.628 211 A CB -0.562 18.632 19.000 0.323 0.000 0.816 211 A HN 0.523 nan 8.150 nan 0.000 0.444 212 A N 0.377 123.281 122.820 0.141 0.000 1.841 212 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 212 A C 1.789 179.417 177.584 0.073 0.000 1.195 212 A CA 1.823 53.935 52.037 0.125 0.000 0.611 212 A CB -0.761 18.350 19.000 0.186 0.000 0.835 212 A HN 0.407 nan 8.150 nan 0.000 0.443 213 D N -0.220 120.196 120.400 0.027 0.000 2.157 213 D HA -0.126 4.514 4.640 -0.000 0.000 0.191 213 D C 1.864 178.168 176.300 0.006 0.000 1.004 213 D CA 2.116 56.111 54.000 -0.009 0.000 0.854 213 D CB -0.363 40.398 40.800 -0.066 0.000 0.936 213 D HN 0.651 nan 8.370 nan 0.000 0.446 214 E N -0.127 120.087 120.200 0.023 0.000 2.437 214 E HA 0.376 4.726 4.350 -0.000 0.000 0.189 214 E C 1.394 178.057 176.600 0.106 0.000 1.054 214 E CA 0.658 57.100 56.400 0.070 0.000 0.874 214 E CB -0.866 28.907 29.700 0.122 0.000 1.011 214 E HN 0.352 nan 8.360 nan 0.000 0.474 215 G N -0.031 108.821 108.800 0.086 0.000 2.305 215 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.287 215 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.287 215 G C 0.443 175.390 174.900 0.080 0.000 1.036 215 G CA 0.425 45.569 45.100 0.074 0.000 0.887 215 G HN 0.866 nan 8.290 nan 0.000 0.505 216 V N -0.217 119.767 119.914 0.117 0.000 2.509 216 V HA 0.750 4.870 4.120 -0.000 0.000 0.284 216 V C 0.820 176.942 176.094 0.048 0.000 1.047 216 V CA 0.006 62.363 62.300 0.094 0.000 0.952 216 V CB 1.388 33.305 31.823 0.158 0.000 0.988 216 V HN 0.791 nan 8.190 nan 0.000 0.469 217 K N 3.717 124.114 120.400 -0.004 0.000 2.285 217 K HA 0.615 4.935 4.320 -0.000 0.000 0.286 217 K C -0.726 175.820 176.600 -0.089 0.000 1.072 217 K CA -0.316 55.943 56.287 -0.047 0.000 0.913 217 K CB 1.028 33.487 32.500 -0.068 0.000 1.067 217 K HN 0.558 nan 8.250 nan 0.000 0.479 218 V N 2.887 122.735 119.914 -0.111 0.000 2.334 218 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 218 V C 1.266 177.186 176.094 -0.289 0.000 1.016 218 V CA -1.100 61.094 62.300 -0.175 0.000 0.832 218 V CB 0.599 32.353 31.823 -0.115 0.000 0.999 218 V HN 1.046 nan 8.190 nan 0.000 0.439 219 C N 3.453 122.460 119.300 -0.489 0.000 2.403 219 C HA 0.263 4.722 4.460 -0.000 0.000 0.282 219 C C 1.386 176.036 174.990 -0.567 0.000 1.297 219 C CA 0.892 59.505 59.018 -0.676 0.000 1.785 219 C CB -1.296 25.738 27.740 -1.177 0.000 1.963 219 C HN 1.094 nan 8.230 nan 0.000 0.507 220 G N -0.847 107.710 108.800 -0.405 0.000 2.355 220 G HA2 0.377 4.337 3.960 -0.000 0.000 0.296 220 G HA3 0.377 4.337 3.960 -0.000 0.000 0.296 220 G C -2.102 173.016 174.900 0.364 0.000 1.507 220 G CA -0.578 44.642 45.100 0.201 0.000 0.823 220 G HN 0.054 nan 8.290 nan 0.000 0.569 221 N N -0.298 118.603 118.700 0.334 0.000 2.372 221 N HA 0.632 5.372 4.740 -0.000 0.000 0.285 221 N C -0.719 174.831 175.510 0.066 0.000 1.008 221 N CA -0.447 52.723 53.050 0.199 0.000 0.880 221 N CB 1.843 40.406 38.487 0.126 0.000 1.239 221 N HN 0.452 nan 8.380 nan 0.000 0.484 222 I N 2.968 123.575 120.570 0.062 0.000 2.359 222 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 222 I C -0.542 175.573 176.117 -0.003 0.000 1.018 222 I CA -0.415 60.828 61.300 -0.095 0.000 1.173 222 I CB 0.896 38.811 38.000 -0.141 0.000 1.326 222 I HN 0.177 nan 8.210 nan 0.000 0.462 223 L N 7.406 128.618 121.223 -0.018 0.000 2.325 223 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 223 L C -0.841 176.013 176.870 -0.026 0.000 1.004 223 L CA -0.709 54.137 54.840 0.010 0.000 0.823 223 L CB 1.511 43.605 42.059 0.057 0.000 1.236 223 L HN 0.452 nan 8.230 nan 0.000 0.415 224 L N 4.476 125.653 121.223 -0.077 0.000 2.276 224 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 224 L C 0.140 176.979 176.870 -0.052 0.000 1.024 224 L CA -0.453 54.299 54.840 -0.145 0.000 0.826 224 L CB 0.850 42.585 42.059 -0.540 0.000 1.211 224 L HN 0.529 nan 8.230 nan 0.000 0.422 225 N N 2.006 120.750 118.700 0.073 0.000 2.699 225 N HA -0.214 4.526 4.740 -0.000 0.000 0.256 225 N C 0.152 175.656 175.510 -0.009 0.000 0.993 225 N CA 0.967 54.079 53.050 0.103 0.000 0.759 225 N CB -0.674 37.936 38.487 0.206 0.000 0.906 225 N HN 0.797 nan 8.380 nan 0.000 0.541 226 A N 0.240 123.013 122.820 -0.080 0.000 2.565 226 A HA 0.112 4.432 4.320 -0.000 0.000 0.237 226 A C 0.976 178.319 177.584 -0.401 0.000 1.053 226 A CA 0.168 52.026 52.037 -0.298 0.000 0.755 226 A CB 0.256 19.033 19.000 -0.373 0.000 0.980 226 A HN 0.489 nan 8.150 nan 0.000 0.506 227 M N 2.993 122.283 119.600 -0.516 0.000 2.077 227 M HA 0.566 5.045 4.480 -0.000 0.000 0.348 227 M C -1.698 174.438 176.300 -0.273 0.000 1.252 227 M CA 0.322 55.460 55.300 -0.271 0.000 1.096 227 M CB -0.336 32.105 32.600 -0.264 0.000 1.568 227 M HN 0.623 nan 8.290 nan 0.000 0.456 228 F N 2.175 122.405 119.950 0.467 0.000 2.601 228 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 228 F C 0.365 176.383 175.800 0.364 0.000 1.089 228 F CA -0.789 57.447 58.000 0.393 0.000 0.940 228 F CB 2.280 41.365 39.000 0.141 0.000 1.273 228 F HN 0.598 nan 8.300 nan 0.000 0.450 229 G N -0.146 108.767 108.800 0.189 0.000 2.911 229 G HA2 0.772 4.732 3.960 -0.000 0.000 0.299 229 G HA3 0.772 4.732 3.960 -0.000 0.000 0.299 229 G C -1.216 173.603 174.900 -0.136 0.000 1.283 229 G CA -0.551 44.533 45.100 -0.026 0.000 0.805 229 G HN 1.052 nan 8.290 nan 0.000 0.548 230 G N -2.495 106.219 108.800 -0.143 0.000 2.466 230 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 230 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 230 G C 0.397 175.259 174.900 -0.063 0.000 1.460 230 G CA 0.744 45.784 45.100 -0.101 0.000 0.791 230 G HN 0.670 nan 8.290 nan 0.000 0.505 231 T N 0.290 114.817 114.554 -0.045 0.000 2.788 231 T HA 0.227 4.577 4.350 -0.000 0.000 0.268 231 T C 1.428 176.136 174.700 0.012 0.000 1.044 231 T CA 2.555 64.645 62.100 -0.017 0.000 1.139 231 T CB -0.327 68.530 68.868 -0.018 0.000 0.867 231 T HN 1.033 nan 8.240 nan 0.000 0.454 232 E N 1.727 121.938 120.200 0.017 0.000 2.250 232 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 232 E C -0.229 176.401 176.600 0.050 0.000 1.018 232 E CA -0.903 55.516 56.400 0.032 0.000 0.873 232 E CB 0.447 30.162 29.700 0.026 0.000 1.134 232 E HN 0.067 nan 8.360 nan 0.000 0.403 233 R N 1.196 121.731 120.500 0.058 0.000 2.340 233 R HA 0.320 4.659 4.340 -0.000 0.000 0.300 233 R C 0.640 176.982 176.300 0.069 0.000 1.069 233 R CA -0.022 56.122 56.100 0.073 0.000 0.984 233 R CB 0.680 31.024 30.300 0.073 0.000 1.003 233 R HN 0.878 nan 8.270 nan 0.000 0.459 234 T N -2.075 112.529 114.554 0.083 0.000 2.788 234 T HA 0.094 4.444 4.350 -0.000 0.000 0.280 234 T C 1.111 175.856 174.700 0.076 0.000 0.984 234 T CA -0.631 61.516 62.100 0.078 0.000 0.972 234 T CB 1.268 70.191 68.868 0.092 0.000 1.039 234 T HN 0.519 nan 8.240 nan 0.000 0.530 235 E N 0.050 120.291 120.200 0.069 0.000 2.158 235 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 235 E C 2.272 178.916 176.600 0.074 0.000 0.982 235 E CA 1.329 57.768 56.400 0.064 0.000 0.823 235 E CB -0.271 29.462 29.700 0.054 0.000 0.766 235 E HN 0.805 nan 8.360 nan 0.000 0.468 236 S N 0.427 116.177 115.700 0.084 0.000 2.368 236 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 236 S C 1.849 176.515 174.600 0.109 0.000 1.029 236 S CA 1.041 59.298 58.200 0.096 0.000 0.988 236 S CB -0.330 62.931 63.200 0.101 0.000 0.838 236 S HN 0.243 nan 8.310 nan 0.000 0.462 237 E N 1.352 121.620 120.200 0.114 0.000 2.058 237 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 237 E C 2.852 179.517 176.600 0.108 0.000 0.997 237 E CA 1.684 58.159 56.400 0.125 0.000 0.801 237 E CB -0.386 29.394 29.700 0.132 0.000 0.746 237 E HN 0.766 nan 8.360 nan 0.000 0.450 238 R N 1.325 121.879 120.500 0.091 0.000 2.090 238 R HA -0.040 4.299 4.340 -0.000 0.000 0.228 238 R C 1.959 178.302 176.300 0.072 0.000 1.110 238 R CA 1.666 57.812 56.100 0.077 0.000 0.973 238 R CB -0.960 29.380 30.300 0.065 0.000 0.869 238 R HN 0.082 nan 8.270 nan 0.000 0.440 239 R N -0.176 120.369 120.500 0.075 0.000 2.062 239 R HA 0.132 4.472 4.340 -0.000 0.000 0.229 239 R C 1.903 178.252 176.300 0.082 0.000 1.128 239 R CA 1.473 57.616 56.100 0.072 0.000 0.960 239 R CB -0.210 30.134 30.300 0.075 0.000 0.855 239 R HN 0.445 nan 8.270 nan 0.000 0.432 240 L N 0.756 122.042 121.223 0.105 0.000 2.592 240 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 240 L C 0.095 177.028 176.870 0.106 0.000 1.127 240 L CA -0.368 54.552 54.840 0.133 0.000 0.884 240 L CB -0.052 42.116 42.059 0.183 0.000 1.065 240 L HN 0.179 nan 8.230 nan 0.000 0.457 241 D N 0.645 121.099 120.400 0.090 0.000 2.472 241 D HA 0.189 4.829 4.640 -0.000 0.000 0.248 241 D C 1.392 177.718 176.300 0.043 0.000 1.174 241 D CA 1.302 55.353 54.000 0.084 0.000 0.883 241 D CB 0.672 41.524 40.800 0.087 0.000 1.149 241 D HN 0.268 nan 8.370 nan 0.000 0.488 242 G N 2.450 111.275 108.800 0.042 0.000 2.212 242 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.266 242 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.266 242 G C 1.355 176.202 174.900 -0.088 0.000 0.978 242 G CA 0.569 45.670 45.100 0.003 0.000 0.632 242 G HN 0.528 nan 8.290 nan 0.000 0.537 243 K N -1.295 119.012 120.400 -0.155 0.000 2.211 243 K HA 0.308 4.628 4.320 -0.000 0.000 0.201 243 K C 0.623 176.733 176.600 -0.817 0.000 1.052 243 K CA 1.206 57.223 56.287 -0.451 0.000 0.973 243 K CB 0.017 32.243 32.500 -0.457 0.000 0.766 243 K HN 0.643 nan 8.250 nan 0.000 0.466 244 Y N -0.292 119.907 120.300 -0.169 0.000 2.490 244 Y HA 0.357 4.907 4.550 -0.000 0.000 0.346 244 Y C 0.009 175.699 175.900 -0.350 0.000 1.023 244 Y CA -1.233 56.609 58.100 -0.430 0.000 1.142 244 Y CB -0.092 38.239 38.460 -0.215 0.000 1.126 244 Y HN 0.070 nan 8.280 nan 0.000 0.647 245 F N -2.370 117.639 119.950 0.098 0.000 2.549 245 F HA -0.343 4.184 4.527 -0.000 0.000 0.616 245 F C 0.104 175.936 175.800 0.053 0.000 0.500 245 F CA 0.390 58.407 58.000 0.029 0.000 0.948 245 F CB -1.153 37.846 39.000 -0.002 0.000 1.754 245 F HN -0.012 nan 8.300 nan 0.000 0.260 246 V N 1.068 121.122 119.914 0.233 0.000 2.472 246 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 246 V C 0.348 176.538 176.094 0.160 0.000 1.037 246 V CA 0.017 62.438 62.300 0.201 0.000 0.908 246 V CB 1.670 33.617 31.823 0.207 0.000 0.985 246 V HN 0.284 nan 8.190 nan 0.000 0.454 247 T N 1.247 115.901 114.554 0.167 0.000 2.912 247 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 247 T C 0.813 175.619 174.700 0.176 0.000 1.030 247 T CA -0.722 61.465 62.100 0.146 0.000 1.020 247 T CB 1.582 70.525 68.868 0.125 0.000 1.056 247 T HN 0.287 nan 8.240 nan 0.000 0.480 248 L N 0.928 122.247 121.223 0.161 0.000 2.083 248 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 248 L C 3.112 180.101 176.870 0.198 0.000 1.083 248 L CA 1.413 56.363 54.840 0.183 0.000 0.752 248 L CB -0.537 41.614 42.059 0.153 0.000 0.899 248 L HN 0.800 nan 8.230 nan 0.000 0.433 249 Q N 0.196 120.097 119.800 0.168 0.000 2.077 249 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 249 Q C 1.803 177.932 176.000 0.214 0.000 0.989 249 Q CA 2.121 58.027 55.803 0.172 0.000 0.853 249 Q CB -0.387 28.429 28.738 0.130 0.000 0.907 249 Q HN 0.705 nan 8.270 nan 0.000 0.418 250 D N 0.070 120.594 120.400 0.206 0.000 2.144 250 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 250 D C 1.804 178.335 176.300 0.385 0.000 0.978 250 D CA 0.795 54.939 54.000 0.239 0.000 0.833 250 D CB -0.070 40.889 40.800 0.265 0.000 0.961 250 D HN -0.035 nan 8.370 nan 0.000 0.470 251 R N 0.687 121.407 120.500 0.367 0.000 2.083 251 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 251 R C 1.697 178.254 176.300 0.429 0.000 1.137 251 R CA 1.527 57.859 56.100 0.387 0.000 0.951 251 R CB -0.988 29.526 30.300 0.356 0.000 0.851 251 R HN 0.394 nan 8.270 nan 0.000 0.434 252 D N -0.566 120.066 120.400 0.387 0.000 2.123 252 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 252 D C 1.708 178.185 176.300 0.294 0.000 0.992 252 D CA 0.782 54.995 54.000 0.354 0.000 0.833 252 D CB -0.451 40.496 40.800 0.245 0.000 0.954 252 D HN 0.281 nan 8.370 nan 0.000 0.455 253 W N 0.537 121.875 121.300 0.063 0.000 2.335 253 W HA -0.263 4.397 4.660 -0.000 0.000 0.311 253 W C 2.094 178.546 176.519 -0.111 0.000 1.213 253 W CA 1.536 58.831 57.345 -0.083 0.000 1.274 253 W CB -0.547 28.762 29.460 -0.251 0.000 1.148 253 W HN 0.022 nan 8.180 nan 0.000 0.498 254 Y N -1.832 118.710 120.300 0.403 0.000 2.242 254 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 254 Y C 2.195 178.110 175.900 0.026 0.000 1.137 254 Y CA 1.563 59.786 58.100 0.205 0.000 1.181 254 Y CB -1.019 37.490 38.460 0.081 0.000 0.989 254 Y HN -0.061 nan 8.280 nan 0.000 0.527 255 W N 0.464 121.925 121.300 0.268 0.000 2.355 255 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 255 W C 2.544 179.051 176.519 -0.019 0.000 1.206 255 W CA 1.034 58.461 57.345 0.138 0.000 1.284 255 W CB -0.272 29.267 29.460 0.131 0.000 1.145 255 W HN -0.146 nan 8.180 nan 0.000 0.502 256 K N 0.328 120.815 120.400 0.145 0.000 2.113 256 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 256 K C 2.074 178.553 176.600 -0.201 0.000 1.047 256 K CA 1.583 57.823 56.287 -0.079 0.000 0.928 256 K CB -0.330 32.065 32.500 -0.176 0.000 0.716 256 K HN 0.126 nan 8.250 nan 0.000 0.446 257 A N -0.318 122.333 122.820 -0.281 0.000 1.968 257 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 257 A C 1.915 179.446 177.584 -0.089 0.000 1.169 257 A CA 1.128 52.980 52.037 -0.308 0.000 0.638 257 A CB -0.477 18.260 19.000 -0.439 0.000 0.812 257 A HN 0.539 nan 8.150 nan 0.000 0.446 258 Y N -0.109 120.102 120.300 -0.149 0.000 2.389 258 Y HA 0.376 4.925 4.550 -0.000 0.000 0.292 258 Y C 0.641 176.413 175.900 -0.213 0.000 1.117 258 Y CA -0.403 57.568 58.100 -0.215 0.000 1.195 258 Y CB -0.139 38.048 38.460 -0.455 0.000 1.076 258 Y HN 0.116 nan 8.280 nan 0.000 0.548 259 L N 2.422 123.438 121.223 -0.346 0.000 2.464 259 L HA 0.227 4.567 4.340 -0.000 0.000 0.264 259 L C -2.000 174.630 176.870 -0.400 0.000 1.199 259 L CA -2.022 52.502 54.840 -0.527 0.000 0.818 259 L CB 0.006 41.846 42.059 -0.366 0.000 1.102 259 L HN 0.009 nan 8.230 nan 0.000 0.473 260 P HA -0.011 nan 4.420 nan 0.000 0.268 260 P C 0.063 177.264 177.300 -0.165 0.000 1.208 260 P CA -0.014 62.957 63.100 -0.215 0.000 0.777 260 P CB 0.588 32.203 31.700 -0.142 0.000 0.875 261 E N 1.378 121.507 120.200 -0.118 0.000 2.130 261 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 261 E C 2.022 178.574 176.600 -0.080 0.000 0.998 261 E CA 2.373 58.714 56.400 -0.099 0.000 0.806 261 E CB -0.615 29.037 29.700 -0.079 0.000 0.738 261 E HN 0.672 nan 8.360 nan 0.000 0.459 262 D N 0.324 120.685 120.400 -0.065 0.000 2.144 262 D HA 0.130 4.769 4.640 -0.000 0.000 0.200 262 D C 1.058 177.329 176.300 -0.048 0.000 0.978 262 D CA 0.950 54.922 54.000 -0.047 0.000 0.833 262 D CB -0.514 40.267 40.800 -0.033 0.000 0.961 262 D HN 0.369 nan 8.370 nan 0.000 0.470 263 A N 0.818 123.599 122.820 -0.064 0.000 2.475 263 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 263 A C 0.446 177.996 177.584 -0.058 0.000 1.087 263 A CA 0.696 52.701 52.037 -0.053 0.000 0.779 263 A CB 0.273 19.200 19.000 -0.122 0.000 1.036 263 A HN 0.625 nan 8.150 nan 0.000 0.506 264 D N -1.142 119.234 120.400 -0.040 0.000 2.758 264 D HA 0.309 4.949 4.640 -0.000 0.000 0.262 264 D C 0.368 176.625 176.300 -0.071 0.000 1.113 264 D CA -0.655 53.318 54.000 -0.046 0.000 1.114 264 D CB 0.449 41.229 40.800 -0.034 0.000 1.363 264 D HN 0.366 nan 8.370 nan 0.000 0.617 265 R N -0.858 119.586 120.500 -0.094 0.000 2.313 265 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 265 R C -0.228 175.960 176.300 -0.185 0.000 0.958 265 R CA 0.214 56.194 56.100 -0.199 0.000 1.047 265 R CB 0.108 30.273 30.300 -0.226 0.000 0.955 265 R HN 0.362 nan 8.270 nan 0.000 0.481 266 D N -0.425 119.914 120.400 -0.101 0.000 2.342 266 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 266 D C 0.153 176.405 176.300 -0.079 0.000 1.101 266 D CA 0.169 54.117 54.000 -0.087 0.000 0.837 266 D CB -0.073 40.688 40.800 -0.064 0.000 0.938 266 D HN 0.174 nan 8.370 nan 0.000 0.508 267 H N 2.527 121.487 119.070 -0.183 0.000 3.001 267 H HA -0.017 4.539 4.556 -0.000 0.000 0.334 267 H C -1.378 173.838 175.328 -0.187 0.000 1.034 267 H CA -0.793 55.132 56.048 -0.206 0.000 1.420 267 H CB 1.564 31.164 29.762 -0.270 0.000 1.405 267 H HN -0.116 nan 8.280 nan 0.000 0.593 268 P HA -0.190 nan 4.420 nan 0.000 0.216 268 P C 1.199 178.570 177.300 0.119 0.000 1.150 268 P CA 2.019 65.043 63.100 -0.128 0.000 0.843 268 P CB -0.109 31.469 31.700 -0.203 0.000 0.787 269 A N -0.713 122.249 122.820 0.237 0.000 1.986 269 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 269 A C 2.597 180.423 177.584 0.404 0.000 1.171 269 A CA 2.108 54.302 52.037 0.262 0.000 0.640 269 A CB -1.776 17.326 19.000 0.169 0.000 0.811 269 A HN 0.397 nan 8.150 nan 0.000 0.451 270 C N -1.257 118.120 119.300 0.128 0.000 2.541 270 C HA 0.238 4.697 4.460 -0.000 0.000 0.284 270 C C 0.865 175.802 174.990 -0.087 0.000 1.341 270 C CA 0.690 59.545 59.018 -0.271 0.000 1.732 270 C CB -0.701 26.533 27.740 -0.843 0.000 2.126 270 C HN 0.547 nan 8.230 nan 0.000 0.505 271 N N 0.503 119.160 118.700 -0.072 0.000 2.564 271 N HA 0.402 5.142 4.740 -0.000 0.000 0.248 271 N C -2.250 173.219 175.510 -0.068 0.000 0.986 271 N CA -1.837 51.182 53.050 -0.051 0.000 0.921 271 N CB 1.658 40.097 38.487 -0.081 0.000 1.136 271 N HN 0.288 nan 8.380 nan 0.000 0.509 272 P HA 0.210 nan 4.420 nan 0.000 0.239 272 P C -0.061 176.878 177.300 -0.601 0.000 1.188 272 P CA 0.462 63.354 63.100 -0.347 0.000 0.794 272 P CB 0.204 31.598 31.700 -0.510 0.000 0.937 273 F N -0.604 119.290 119.950 -0.094 0.000 2.791 273 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 273 F C 1.421 177.176 175.800 -0.075 0.000 1.134 273 F CA -0.799 57.142 58.000 -0.098 0.000 1.222 273 F CB 0.017 38.935 39.000 -0.136 0.000 1.034 273 F HN -0.185 nan 8.300 nan 0.000 0.516 274 G N 0.273 109.096 108.800 0.037 0.000 2.537 274 G HA2 0.337 4.297 3.960 -0.000 0.000 0.297 274 G HA3 0.337 4.297 3.960 -0.000 0.000 0.297 274 G C -1.462 173.432 174.900 -0.010 0.000 1.310 274 G CA -1.234 43.873 45.100 0.011 0.000 1.027 274 G HN -0.106 nan 8.290 nan 0.000 0.505 275 P HA -0.224 nan 4.420 nan 0.000 0.222 275 P C 1.468 178.741 177.300 -0.046 0.000 1.157 275 P CA 2.414 65.497 63.100 -0.029 0.000 0.905 275 P CB -0.020 31.660 31.700 -0.034 0.000 0.792 276 N N -1.077 117.580 118.700 -0.071 0.000 2.235 276 N HA 0.312 5.052 4.740 -0.000 0.000 0.209 276 N C 0.767 176.211 175.510 -0.111 0.000 1.122 276 N CA 0.318 53.307 53.050 -0.101 0.000 0.845 276 N CB 0.019 38.420 38.487 -0.144 0.000 1.004 276 N HN 0.255 nan 8.380 nan 0.000 0.499 277 G N 0.743 109.492 108.800 -0.085 0.000 2.417 277 G HA2 0.472 4.432 3.960 -0.000 0.000 0.320 277 G HA3 0.472 4.432 3.960 -0.000 0.000 0.320 277 G C 0.224 175.085 174.900 -0.064 0.000 1.204 277 G CA -0.705 44.333 45.100 -0.104 0.000 0.923 277 G HN 0.788 nan 8.290 nan 0.000 0.466 278 R N 1.844 122.298 120.500 -0.076 0.000 2.817 278 R HA 0.248 4.588 4.340 -0.000 0.000 0.264 278 R C -0.459 175.853 176.300 0.019 0.000 1.009 278 R CA -0.182 55.895 56.100 -0.038 0.000 1.133 278 R CB 0.659 30.925 30.300 -0.056 0.000 1.013 278 R HN 0.233 nan 8.270 nan 0.000 0.453 279 R N 1.662 122.196 120.500 0.057 0.000 2.573 279 R HA 0.305 4.645 4.340 -0.000 0.000 0.272 279 R C 0.520 176.866 176.300 0.077 0.000 1.009 279 R CA -0.837 55.337 56.100 0.123 0.000 1.059 279 R CB 0.858 31.201 30.300 0.072 0.000 1.112 279 R HN 0.746 nan 8.270 nan 0.000 0.517 280 L N 0.673 121.966 121.223 0.116 0.000 2.910 280 L HA 0.297 4.637 4.340 -0.000 0.000 0.252 280 L C 1.071 178.071 176.870 0.215 0.000 1.195 280 L CA -0.338 54.564 54.840 0.103 0.000 1.003 280 L CB 0.565 42.611 42.059 -0.022 0.000 1.328 280 L HN 0.657 nan 8.230 nan 0.000 0.540 281 G N -0.102 108.752 108.800 0.091 0.000 2.224 281 G HA2 0.255 4.215 3.960 -0.000 0.000 0.239 281 G HA3 0.255 4.215 3.960 -0.000 0.000 0.239 281 G C 1.188 176.117 174.900 0.048 0.000 1.240 281 G CA 0.601 45.708 45.100 0.011 0.000 0.896 281 G HN 0.495 nan 8.290 nan 0.000 0.496 282 G N 1.199 110.019 108.800 0.034 0.000 2.245 282 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 282 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 282 G C 0.597 175.565 174.900 0.114 0.000 0.985 282 G CA 0.539 45.673 45.100 0.057 0.000 0.625 282 G HN 0.829 nan 8.290 nan 0.000 0.536 283 L N 1.791 123.122 121.223 0.181 0.000 2.439 283 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 283 L C -1.262 175.754 176.870 0.243 0.000 1.179 283 L CA -1.575 53.370 54.840 0.175 0.000 0.828 283 L CB 0.444 42.584 42.059 0.135 0.000 1.106 283 L HN -0.036 nan 8.230 nan 0.000 0.467 284 P HA 0.036 nan 4.420 nan 0.000 0.220 284 P C -0.483 176.916 177.300 0.164 0.000 1.806 284 P CA -0.009 63.183 63.100 0.154 0.000 0.976 284 P CB -0.470 31.282 31.700 0.087 0.000 1.952 285 F N 2.007 121.945 119.950 -0.021 0.000 2.495 285 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 285 F C 0.942 176.701 175.800 -0.068 0.000 1.090 285 F CA -0.739 57.150 58.000 -0.185 0.000 1.235 285 F CB 0.810 39.381 39.000 -0.716 0.000 1.119 285 F HN 0.232 nan 8.300 nan 0.000 0.562 286 A N 4.845 127.269 122.820 -0.659 0.000 2.613 286 A HA 0.296 4.616 4.320 -0.000 0.000 0.230 286 A C 0.268 177.615 177.584 -0.395 0.000 1.051 286 A CA 0.197 51.921 52.037 -0.521 0.000 0.754 286 A CB -0.430 18.244 19.000 -0.544 0.000 0.979 286 A HN 1.044 nan 8.150 nan 0.000 0.510 287 K N 1.303 121.647 120.400 -0.092 0.000 2.258 287 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 287 K C 0.113 176.860 176.600 0.245 0.000 1.007 287 K CA 0.413 56.766 56.287 0.110 0.000 0.941 287 K CB 0.302 32.896 32.500 0.157 0.000 0.966 287 K HN 0.922 nan 8.250 nan 0.000 0.480 288 S N 0.463 116.316 115.700 0.255 0.000 2.519 288 S HA 0.533 5.003 4.470 -0.000 0.000 0.309 288 S C -1.176 173.400 174.600 -0.040 0.000 1.100 288 S CA -0.601 57.687 58.200 0.146 0.000 1.059 288 S CB 0.891 64.208 63.200 0.195 0.000 1.008 288 S HN 0.656 nan 8.310 nan 0.000 0.478 289 L N 5.320 126.248 121.223 -0.491 0.000 2.280 289 L HA 0.752 5.092 4.340 -0.000 0.000 0.287 289 L C -0.902 175.827 176.870 -0.235 0.000 1.023 289 L CA -0.539 53.960 54.840 -0.568 0.000 0.819 289 L CB 0.743 42.033 42.059 -1.282 0.000 1.212 289 L HN 0.678 nan 8.230 nan 0.000 0.420 290 I N 4.473 125.004 120.570 -0.064 0.000 2.410 290 I HA 0.610 4.780 4.170 -0.000 0.000 0.286 290 I C -1.338 174.805 176.117 0.043 0.000 1.009 290 I CA -0.301 61.021 61.300 0.037 0.000 1.111 290 I CB 1.298 39.403 38.000 0.173 0.000 1.262 290 I HN 0.533 nan 8.210 nan 0.000 0.443 291 I N 7.297 127.892 120.570 0.043 0.000 2.336 291 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 291 I C -0.629 175.565 176.117 0.128 0.000 0.991 291 I CA -0.700 60.651 61.300 0.084 0.000 1.227 291 I CB 1.794 39.855 38.000 0.101 0.000 1.366 291 I HN 0.376 nan 8.210 nan 0.000 0.466 292 V N 4.944 124.926 119.914 0.114 0.000 2.483 292 V HA 0.315 4.435 4.120 -0.000 0.000 0.297 292 V C -0.101 176.024 176.094 0.053 0.000 1.027 292 V CA -0.653 61.712 62.300 0.109 0.000 0.855 292 V CB 1.773 33.648 31.823 0.087 0.000 0.995 292 V HN 0.714 nan 8.190 nan 0.000 0.424 293 S N 3.287 119.049 115.700 0.102 0.000 2.505 293 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 293 S C 1.369 175.955 174.600 -0.023 0.000 1.274 293 S CA 0.227 58.424 58.200 -0.006 0.000 1.053 293 S CB 1.441 64.722 63.200 0.136 0.000 0.919 293 S HN 1.037 nan 8.310 nan 0.000 0.490 294 G N 2.330 111.068 108.800 -0.103 0.000 2.484 294 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.218 294 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.218 294 G C 0.702 175.577 174.900 -0.042 0.000 1.130 294 G CA 0.346 45.411 45.100 -0.059 0.000 0.784 294 G HN 0.666 nan 8.290 nan 0.000 0.543 295 L N 0.619 121.789 121.223 -0.088 0.000 2.741 295 L HA 0.259 4.599 4.340 -0.000 0.000 0.237 295 L C -0.038 176.861 176.870 0.048 0.000 1.178 295 L CA -0.424 54.351 54.840 -0.109 0.000 0.973 295 L CB 0.325 42.072 42.059 -0.520 0.000 1.255 295 L HN -0.016 nan 8.230 nan 0.000 0.498 296 D N 1.585 122.039 120.400 0.089 0.000 2.295 296 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 296 D C 1.286 177.675 176.300 0.148 0.000 1.154 296 D CA -0.349 53.740 54.000 0.147 0.000 0.857 296 D CB 1.558 42.452 40.800 0.157 0.000 1.117 296 D HN 0.201 nan 8.370 nan 0.000 0.468 297 L N 2.367 123.691 121.223 0.169 0.000 2.265 297 L HA -0.037 4.303 4.340 -0.000 0.000 0.215 297 L C 1.369 178.336 176.870 0.161 0.000 1.117 297 L CA 1.508 56.444 54.840 0.161 0.000 0.782 297 L CB -0.896 41.262 42.059 0.165 0.000 0.914 297 L HN 0.406 nan 8.230 nan 0.000 0.441 298 T N -3.248 111.412 114.554 0.176 0.000 3.272 298 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 298 T C 1.765 176.574 174.700 0.181 0.000 1.082 298 T CA 0.156 62.373 62.100 0.195 0.000 0.968 298 T CB -1.127 67.883 68.868 0.236 0.000 1.015 298 T HN 0.672 nan 8.240 nan 0.000 0.563 299 C N 0.496 119.886 119.300 0.150 0.000 2.432 299 C HA -0.062 4.397 4.460 -0.000 0.000 0.277 299 C C 2.195 177.266 174.990 0.136 0.000 1.249 299 C CA 0.717 59.816 59.018 0.135 0.000 1.725 299 C CB -1.211 26.589 27.740 0.101 0.000 2.028 299 C HN 0.420 nan 8.230 nan 0.000 0.477 300 D N 1.422 121.895 120.400 0.122 0.000 2.157 300 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 300 D C 2.422 178.801 176.300 0.132 0.000 1.004 300 D CA 1.741 55.807 54.000 0.111 0.000 0.854 300 D CB -0.477 40.383 40.800 0.099 0.000 0.936 300 D HN 0.658 nan 8.370 nan 0.000 0.446 301 R N 0.170 120.772 120.500 0.170 0.000 2.115 301 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 301 R C 2.352 178.806 176.300 0.257 0.000 1.100 301 R CA 0.764 56.986 56.100 0.204 0.000 0.980 301 R CB -0.207 30.246 30.300 0.254 0.000 0.875 301 R HN 0.380 nan 8.270 nan 0.000 0.445 302 Q N 0.657 120.619 119.800 0.270 0.000 2.123 302 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 302 Q C 2.210 178.370 176.000 0.267 0.000 0.966 302 Q CA 0.967 56.958 55.803 0.313 0.000 0.845 302 Q CB -0.022 28.864 28.738 0.246 0.000 0.907 302 Q HN 0.322 nan 8.270 nan 0.000 0.439 303 L N 0.352 121.683 121.223 0.179 0.000 1.994 303 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 303 L C 2.576 179.502 176.870 0.093 0.000 1.071 303 L CA 1.081 55.994 54.840 0.123 0.000 0.745 303 L CB -0.665 41.446 42.059 0.087 0.000 0.892 303 L HN 0.209 nan 8.230 nan 0.000 0.431 304 A N -0.647 122.226 122.820 0.089 0.000 1.940 304 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 304 A C 2.214 179.796 177.584 -0.003 0.000 1.176 304 A CA 1.858 53.916 52.037 0.034 0.000 0.631 304 A CB -1.031 18.000 19.000 0.051 0.000 0.814 304 A HN 0.539 nan 8.150 nan 0.000 0.446 305 Y N 0.546 120.817 120.300 -0.048 0.000 2.165 305 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 305 Y C 2.544 178.386 175.900 -0.097 0.000 1.155 305 Y CA 1.424 59.471 58.100 -0.088 0.000 1.164 305 Y CB -0.404 37.948 38.460 -0.180 0.000 0.978 305 Y HN 0.316 nan 8.280 nan 0.000 0.513 306 A N 0.216 123.034 122.820 -0.003 0.000 1.854 306 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 306 A C 1.920 179.404 177.584 -0.167 0.000 1.192 306 A CA 1.663 53.661 52.037 -0.066 0.000 0.611 306 A CB -0.912 18.138 19.000 0.084 0.000 0.832 306 A HN 0.516 nan 8.150 nan 0.000 0.442 307 D N 0.533 120.855 120.400 -0.130 0.000 2.154 307 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 307 D C 2.157 178.287 176.300 -0.283 0.000 1.003 307 D CA 1.960 55.867 54.000 -0.156 0.000 0.849 307 D CB -0.618 40.113 40.800 -0.114 0.000 0.942 307 D HN 0.438 nan 8.370 nan 0.000 0.446 308 A N 0.412 122.946 122.820 -0.477 0.000 1.933 308 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 308 A C 2.443 179.560 177.584 -0.777 0.000 1.175 308 A CA 0.987 52.547 52.037 -0.794 0.000 0.628 308 A CB -0.780 17.342 19.000 -1.464 0.000 0.814 308 A HN 0.237 nan 8.150 nan 0.000 0.444 309 L N -1.018 119.808 121.223 -0.662 0.000 2.131 309 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 309 L C 3.327 180.148 176.870 -0.081 0.000 1.092 309 L CA 1.399 56.080 54.840 -0.264 0.000 0.759 309 L CB -0.672 41.297 42.059 -0.150 0.000 0.903 309 L HN 0.549 nan 8.230 nan 0.000 0.435 310 R N 0.471 120.891 120.500 -0.134 0.000 2.075 310 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 310 R C 1.962 178.189 176.300 -0.120 0.000 1.126 310 R CA 1.671 57.722 56.100 -0.081 0.000 0.963 310 R CB -1.243 29.015 30.300 -0.070 0.000 0.858 310 R HN 0.451 nan 8.270 nan 0.000 0.435 311 E N 0.796 120.894 120.200 -0.170 0.000 2.153 311 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 311 E C 0.994 177.495 176.600 -0.165 0.000 0.988 311 E CA 1.153 57.455 56.400 -0.163 0.000 0.811 311 E CB 0.085 29.674 29.700 -0.185 0.000 0.746 311 E HN 0.540 nan 8.360 nan 0.000 0.466 312 D N -0.820 119.470 120.400 -0.183 0.000 2.349 312 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 312 D C 0.783 176.851 176.300 -0.386 0.000 1.029 312 D CA 0.771 54.664 54.000 -0.178 0.000 0.879 312 D CB 0.472 41.254 40.800 -0.029 0.000 0.906 312 D HN 0.273 nan 8.370 nan 0.000 0.528 313 G N 0.798 109.414 108.800 -0.308 0.000 2.142 313 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.225 313 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.225 313 G C 0.064 174.765 174.900 -0.333 0.000 1.015 313 G CA -0.336 44.584 45.100 -0.301 0.000 0.716 313 G HN 0.388 nan 8.290 nan 0.000 0.508 314 H N -0.669 118.427 119.070 0.043 0.000 2.595 314 H HA 0.662 5.218 4.556 -0.000 0.000 0.346 314 H C 0.723 176.103 175.328 0.086 0.000 1.181 314 H CA 0.295 56.409 56.048 0.110 0.000 1.242 314 H CB 0.623 30.534 29.762 0.248 0.000 1.652 314 H HN 0.631 nan 8.280 nan 0.000 0.548 315 H N -0.032 119.180 119.070 0.235 0.000 2.620 315 H HA 0.569 5.125 4.556 -0.000 0.000 0.313 315 H C -0.485 174.951 175.328 0.179 0.000 1.075 315 H CA -0.642 55.503 56.048 0.162 0.000 1.397 315 H CB 0.331 30.175 29.762 0.136 0.000 1.446 315 H HN 0.341 nan 8.280 nan 0.000 0.493 316 V N 3.045 123.043 119.914 0.139 0.000 2.623 316 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 316 V C -0.210 175.947 176.094 0.105 0.000 1.054 316 V CA -1.141 61.233 62.300 0.125 0.000 0.882 316 V CB 1.700 33.574 31.823 0.084 0.000 1.002 316 V HN 0.824 nan 8.190 nan 0.000 0.424 317 K N 4.057 124.517 120.400 0.099 0.000 2.358 317 K HA 0.743 5.063 4.320 -0.000 0.000 0.260 317 K C -1.163 175.461 176.600 0.041 0.000 0.956 317 K CA -0.374 55.958 56.287 0.075 0.000 0.834 317 K CB 1.641 34.203 32.500 0.104 0.000 1.102 317 K HN 0.556 nan 8.250 nan 0.000 0.431 318 V N 4.491 124.433 119.914 0.047 0.000 2.398 318 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 318 V C -0.409 175.707 176.094 0.037 0.000 1.026 318 V CA -0.730 61.598 62.300 0.047 0.000 0.868 318 V CB 1.925 33.782 31.823 0.055 0.000 0.982 318 V HN 0.702 nan 8.190 nan 0.000 0.443 319 V N 5.695 125.628 119.914 0.033 0.000 2.350 319 V HA 0.397 4.517 4.120 -0.000 0.000 0.285 319 V C -0.170 175.929 176.094 0.008 0.000 1.014 319 V CA -0.591 61.725 62.300 0.027 0.000 0.831 319 V CB 1.383 33.227 31.823 0.035 0.000 1.000 319 V HN 0.886 nan 8.190 nan 0.000 0.433 320 Q N 3.367 123.158 119.800 -0.015 0.000 2.314 320 Q HA 0.416 4.756 4.340 -0.000 0.000 0.259 320 Q C -0.987 174.912 176.000 -0.168 0.000 0.951 320 Q CA -0.461 55.307 55.803 -0.058 0.000 0.909 320 Q CB 1.793 30.517 28.738 -0.024 0.000 1.236 320 Q HN 0.783 nan 8.270 nan 0.000 0.444 321 C N 3.615 122.698 119.300 -0.361 0.000 2.242 321 C HA 0.120 4.580 4.460 -0.000 0.000 0.317 321 C C 1.581 176.182 174.990 -0.649 0.000 1.087 321 C CA -0.732 57.719 59.018 -0.945 0.000 1.535 321 C CB -0.478 26.419 27.740 -1.406 0.000 1.893 321 C HN 0.886 nan 8.230 nan 0.000 0.426 322 E N 1.574 121.621 120.200 -0.254 0.000 2.204 322 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 322 E C 0.686 177.261 176.600 -0.043 0.000 0.990 322 E CA 1.450 57.806 56.400 -0.074 0.000 0.821 322 E CB -0.154 29.554 29.700 0.012 0.000 0.750 322 E HN 0.625 nan 8.360 nan 0.000 0.477 323 N N 1.087 119.853 118.700 0.110 0.000 2.336 323 N HA 0.154 4.894 4.740 -0.000 0.000 0.189 323 N C -0.065 175.431 175.510 -0.024 0.000 1.113 323 N CA 0.597 53.684 53.050 0.062 0.000 0.858 323 N CB 0.664 39.214 38.487 0.105 0.000 0.970 323 N HN 0.229 nan 8.380 nan 0.000 0.471 324 A N 0.806 123.518 122.820 -0.180 0.000 2.309 324 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 324 A C 0.882 178.383 177.584 -0.139 0.000 1.165 324 A CA -0.481 51.387 52.037 -0.282 0.000 0.821 324 A CB 0.353 18.754 19.000 -0.998 0.000 1.102 324 A HN 0.227 nan 8.150 nan 0.000 0.500 325 T N -0.524 114.047 114.554 0.029 0.000 2.810 325 T HA 0.530 4.880 4.350 -0.000 0.000 0.277 325 T C 0.639 175.496 174.700 0.263 0.000 0.973 325 T CA -0.083 62.096 62.100 0.131 0.000 0.949 325 T CB 0.262 69.326 68.868 0.328 0.000 1.075 325 T HN 1.661 nan 8.240 nan 0.000 0.537 326 V N -1.016 119.059 119.914 0.268 0.000 3.061 326 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 326 V C 1.684 177.802 176.094 0.040 0.000 1.118 326 V CA 0.246 62.669 62.300 0.205 0.000 1.231 326 V CB -0.722 31.195 31.823 0.157 0.000 0.956 326 V HN 1.879 nan 8.190 nan 0.000 0.499 327 G N 2.970 111.621 108.800 -0.248 0.000 2.184 327 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.264 327 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.264 327 G C 0.345 174.782 174.900 -0.772 0.000 0.975 327 G CA 1.096 45.779 45.100 -0.695 0.000 0.642 327 G HN 2.046 nan 8.290 nan 0.000 0.536 328 F N 1.120 120.810 119.950 -0.434 0.000 2.250 328 F HA -0.026 4.501 4.527 -0.000 0.000 0.301 328 F C 2.166 177.901 175.800 -0.108 0.000 1.077 328 F CA 1.371 59.270 58.000 -0.168 0.000 1.348 328 F CB -0.901 38.114 39.000 0.025 0.000 1.040 328 F HN 0.403 nan 8.300 nan 0.000 0.509 329 Y N -0.065 119.661 120.300 -0.956 0.000 2.632 329 Y HA 0.281 4.831 4.550 -0.000 0.000 0.301 329 Y C 1.310 177.120 175.900 -0.149 0.000 1.172 329 Y CA -0.095 57.665 58.100 -0.568 0.000 1.328 329 Y CB -1.357 36.684 38.460 -0.699 0.000 1.016 329 Y HN 0.210 nan 8.280 nan 0.000 0.529 330 L N -0.069 120.923 121.223 -0.384 0.000 2.529 330 L HA 0.204 4.544 4.340 -0.000 0.000 0.223 330 L C -0.511 176.254 176.870 -0.175 0.000 1.113 330 L CA 0.107 54.802 54.840 -0.242 0.000 0.861 330 L CB 0.082 41.921 42.059 -0.366 0.000 1.012 330 L HN 0.141 nan 8.230 nan 0.000 0.461 331 L N -0.199 120.905 121.223 -0.197 0.000 2.408 331 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 331 L C -2.450 174.023 176.870 -0.661 0.000 0.986 331 L CA -1.328 53.333 54.840 -0.298 0.000 0.820 331 L CB 1.366 43.313 42.059 -0.185 0.000 1.303 331 L HN -0.295 nan 8.230 nan 0.000 0.411 332 P HA 0.182 nan 4.420 nan 0.000 0.225 332 P C -0.664 176.260 177.300 -0.627 0.000 1.813 332 P CA -0.066 62.172 63.100 -1.436 0.000 1.013 332 P CB -0.150 31.012 31.700 -0.896 0.000 1.961 333 N N -0.152 118.304 118.700 -0.405 0.000 2.307 333 N HA 0.056 4.796 4.740 -0.000 0.000 0.248 333 N C -0.548 174.939 175.510 -0.039 0.000 1.322 333 N CA -0.331 52.613 53.050 -0.175 0.000 0.861 333 N CB 0.060 38.423 38.487 -0.207 0.000 1.303 333 N HN 0.103 nan 8.380 nan 0.000 0.498 334 T N -4.034 110.534 114.554 0.023 0.000 2.883 334 T HA 0.443 4.792 4.350 -0.000 0.000 0.301 334 T C 0.896 175.708 174.700 0.187 0.000 1.158 334 T CA -0.567 61.593 62.100 0.101 0.000 1.007 334 T CB 1.521 70.472 68.868 0.138 0.000 1.186 334 T HN -0.245 nan 8.240 nan 0.000 0.499 335 V N 1.006 120.987 119.914 0.112 0.000 2.332 335 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 335 V C 2.638 178.830 176.094 0.163 0.000 1.055 335 V CA 1.857 64.238 62.300 0.135 0.000 1.038 335 V CB -1.167 30.632 31.823 -0.040 0.000 0.651 335 V HN 0.893 nan 8.190 nan 0.000 0.450 336 H N -1.125 118.020 119.070 0.127 0.000 2.353 336 H HA -0.236 4.320 4.556 -0.000 0.000 0.298 336 H C 2.139 177.660 175.328 0.321 0.000 1.103 336 H CA 2.212 58.316 56.048 0.093 0.000 1.293 336 H CB -0.690 28.941 29.762 -0.217 0.000 1.372 336 H HN 0.623 nan 8.280 nan 0.000 0.501 337 Y N 1.515 122.041 120.300 0.375 0.000 2.081 337 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 337 Y C 2.739 178.674 175.900 0.058 0.000 1.163 337 Y CA 1.991 60.220 58.100 0.215 0.000 1.135 337 Y CB -0.333 38.085 38.460 -0.069 0.000 0.970 337 Y HN 0.271 nan 8.280 nan 0.000 0.498 338 H N 0.147 119.410 119.070 0.321 0.000 2.357 338 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 338 H C 2.098 177.471 175.328 0.074 0.000 1.082 338 H CA 1.755 57.896 56.048 0.156 0.000 1.342 338 H CB -0.370 29.509 29.762 0.195 0.000 1.389 338 H HN 0.576 nan 8.280 nan 0.000 0.511 339 E N 0.280 120.622 120.200 0.236 0.000 2.070 339 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 339 E C 2.385 179.057 176.600 0.120 0.000 1.004 339 E CA 1.345 57.849 56.400 0.172 0.000 0.805 339 E CB 0.049 29.873 29.700 0.208 0.000 0.744 339 E HN 0.127 nan 8.360 nan 0.000 0.451 340 V N 0.908 120.898 119.914 0.127 0.000 2.488 340 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 340 V C 2.184 178.267 176.094 -0.018 0.000 1.046 340 V CA 1.108 63.463 62.300 0.091 0.000 1.053 340 V CB -0.239 31.715 31.823 0.218 0.000 0.679 340 V HN 0.314 nan 8.190 nan 0.000 0.458 341 M N -0.274 119.259 119.600 -0.112 0.000 2.149 341 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 341 M C 2.123 178.397 176.300 -0.043 0.000 1.064 341 M CA 1.742 56.966 55.300 -0.126 0.000 1.102 341 M CB -1.183 31.273 32.600 -0.240 0.000 1.369 341 M HN 0.510 nan 8.290 nan 0.000 0.408 342 E N 0.230 120.432 120.200 0.003 0.000 2.047 342 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 342 E C 1.847 178.458 176.600 0.019 0.000 0.987 342 E CA 0.920 57.334 56.400 0.022 0.000 0.799 342 E CB 0.207 29.936 29.700 0.050 0.000 0.752 342 E HN 0.341 nan 8.360 nan 0.000 0.449 343 E N 0.681 120.898 120.200 0.027 0.000 2.065 343 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 343 E C 2.261 178.872 176.600 0.017 0.000 1.016 343 E CA 1.343 57.762 56.400 0.032 0.000 0.818 343 E CB -0.391 29.327 29.700 0.030 0.000 0.749 343 E HN 0.455 nan 8.360 nan 0.000 0.453 344 I N 0.761 121.305 120.570 -0.045 0.000 2.163 344 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 344 I C 2.750 178.818 176.117 -0.082 0.000 1.085 344 I CA 1.138 62.373 61.300 -0.108 0.000 1.347 344 I CB -0.340 37.516 38.000 -0.241 0.000 1.044 344 I HN 0.035 nan 8.210 nan 0.000 0.408 345 S N 0.533 116.192 115.700 -0.068 0.000 2.359 345 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 345 S C 1.737 176.321 174.600 -0.027 0.000 1.035 345 S CA 1.996 60.160 58.200 -0.058 0.000 1.018 345 S CB -0.317 62.866 63.200 -0.029 0.000 0.876 345 S HN 0.379 nan 8.310 nan 0.000 0.448 346 D N 0.241 120.650 120.400 0.016 0.000 2.097 346 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 346 D C 1.577 177.913 176.300 0.059 0.000 0.989 346 D CA 1.070 55.092 54.000 0.037 0.000 0.827 346 D CB -0.598 40.237 40.800 0.058 0.000 0.966 346 D HN 0.513 nan 8.370 nan 0.000 0.456 347 F N 1.209 121.121 119.950 -0.064 0.000 2.102 347 F HA -0.139 4.387 4.527 -0.000 0.000 0.298 347 F C 2.155 177.905 175.800 -0.084 0.000 1.105 347 F CA 1.116 59.087 58.000 -0.049 0.000 1.239 347 F CB -0.261 38.706 39.000 -0.054 0.000 0.991 347 F HN -0.113 nan 8.300 nan 0.000 0.474 348 L N 0.491 121.631 121.223 -0.138 0.000 2.012 348 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 348 L C 2.778 179.536 176.870 -0.188 0.000 1.073 348 L CA 1.828 56.421 54.840 -0.411 0.000 0.748 348 L CB -1.856 39.940 42.059 -0.439 0.000 0.891 348 L HN 0.412 nan 8.230 nan 0.000 0.431 349 N N 0.312 118.948 118.700 -0.107 0.000 2.058 349 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 349 N C 1.998 177.477 175.510 -0.051 0.000 1.037 349 N CA 1.662 54.682 53.050 -0.051 0.000 0.848 349 N CB -0.892 37.578 38.487 -0.028 0.000 1.021 349 N HN 0.420 nan 8.380 nan 0.000 0.422 350 A N -0.082 122.693 122.820 -0.076 0.000 2.131 350 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 350 A C 1.353 178.867 177.584 -0.117 0.000 1.158 350 A CA 1.507 53.495 52.037 -0.082 0.000 0.665 350 A CB -0.115 18.843 19.000 -0.070 0.000 0.795 350 A HN 0.614 nan 8.150 nan 0.000 0.460 351 N N -1.127 117.488 118.700 -0.142 0.000 2.197 351 N HA 0.187 4.927 4.740 -0.000 0.000 0.228 351 N C -0.134 175.381 175.510 0.007 0.000 1.212 351 N CA -0.292 52.686 53.050 -0.121 0.000 0.883 351 N CB 0.486 38.800 38.487 -0.287 0.000 1.107 351 N HN 0.371 nan 8.380 nan 0.000 0.519 352 L N 0.000 121.254 121.223 0.052 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.887 54.840 0.079 0.000 0.813 352 L CB 0.000 42.103 42.059 0.074 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502