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 3ed1_1_C DATA FIRST_RESID 16 DATA SEQUENCE VPLHTWVLIS NFKLSYNILR RADGTFERDL GEYLDRRVPA NARPLEGVSS DATA SEQUENCE FDHIIDQSVG LEVRIYRAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXFPV DATA SEQUENCE IIFFHGGSFV HSSASSTIYD SLCRRFVKLS KGVVVSVNYR RAPEHRYPCA DATA SEQUENCE YDDGWTALKW VMSQPFMRXX XXXXARVFLS GDSSGGNIAH HVAVRAADEG DATA SEQUENCE VKVCGNILLN AMFGGTERTE SERRLDGKYF VTLQDRDWYW KAYLPEDADR DATA SEQUENCE DHPACNPFGP NGRRLGGLPF AKSLIIVSGL DLTCDRQLAY ADALREDGHH DATA SEQUENCE VKVVQCENAT VGFYLLPNTV HYHEVMEEIS DFLNAN 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 0.000 176.227 176.094 0.222 0.000 1.182 16 V CA 0.000 62.452 62.300 0.253 0.000 1.235 16 V CB 0.000 32.088 31.823 0.441 0.000 1.184 17 P HA 0.216 nan 4.420 nan 0.000 0.266 17 P C 0.778 178.228 177.300 0.251 0.000 1.195 17 P CA -0.295 62.907 63.100 0.169 0.000 0.768 17 P CB 0.755 32.528 31.700 0.123 0.000 0.838 18 L N 3.232 124.600 121.223 0.241 0.000 2.042 18 L HA -0.236 4.106 4.340 0.002 0.000 0.210 18 L C 1.857 178.914 176.870 0.312 0.000 1.076 18 L CA 2.148 57.141 54.840 0.255 0.000 0.749 18 L CB -0.969 41.194 42.059 0.172 0.000 0.893 18 L HN 0.432 nan 8.230 nan 0.000 0.432 19 H N -1.306 117.828 119.070 0.107 0.000 2.389 19 H HA -0.071 4.486 4.556 0.002 0.000 0.299 19 H C 2.155 177.524 175.328 0.069 0.000 1.081 19 H CA 1.752 57.840 56.048 0.066 0.000 1.345 19 H CB -0.818 28.952 29.762 0.013 0.000 1.393 19 H HN 0.345 nan 8.280 nan 0.000 0.520 20 T N -0.399 114.297 114.554 0.237 0.000 2.737 20 T HA -0.193 4.158 4.350 0.002 0.000 0.265 20 T C 1.768 176.567 174.700 0.166 0.000 1.038 20 T CA 1.249 63.438 62.100 0.149 0.000 1.144 20 T CB -0.529 68.450 68.868 0.185 0.000 0.866 20 T HN 0.472 nan 8.240 nan 0.000 0.434 21 W N 1.455 122.863 121.300 0.181 0.000 2.338 21 W HA -0.154 4.507 4.660 0.002 0.000 0.304 21 W C 2.158 178.740 176.519 0.105 0.000 1.212 21 W CA 0.759 58.273 57.345 0.281 0.000 1.264 21 W CB -0.497 29.116 29.460 0.255 0.000 1.142 21 W HN -0.051 nan 8.180 nan 0.000 0.512 22 V N 0.432 120.530 119.914 0.308 0.000 2.307 22 V HA -0.285 3.836 4.120 0.002 0.000 0.245 22 V C 2.141 178.164 176.094 -0.118 0.000 1.045 22 V CA 1.810 64.185 62.300 0.124 0.000 1.024 22 V CB -1.187 30.703 31.823 0.112 0.000 0.651 22 V HN 0.233 nan 8.190 nan 0.000 0.449 23 L N -0.023 121.137 121.223 -0.105 0.000 1.994 23 L HA -0.148 4.194 4.340 0.002 0.000 0.208 23 L C 2.223 178.973 176.870 -0.199 0.000 1.071 23 L CA 2.125 56.873 54.840 -0.153 0.000 0.745 23 L CB -0.575 41.438 42.059 -0.078 0.000 0.892 23 L HN 0.168 nan 8.230 nan 0.000 0.431 24 I N -0.997 119.352 120.570 -0.369 0.000 2.315 24 I HA -0.179 3.993 4.170 0.002 0.000 0.248 24 I C 2.486 178.224 176.117 -0.632 0.000 1.117 24 I CA 1.150 62.086 61.300 -0.607 0.000 1.404 24 I CB -1.610 35.614 38.000 -1.294 0.000 1.071 24 I HN 0.241 nan 8.210 nan 0.000 0.419 25 S N 1.276 116.565 115.700 -0.684 0.000 2.382 25 S HA -0.185 4.287 4.470 0.002 0.000 0.228 25 S C 1.866 176.248 174.600 -0.363 0.000 1.027 25 S CA 1.377 59.251 58.200 -0.544 0.000 0.991 25 S CB -0.385 62.283 63.200 -0.887 0.000 0.823 25 S HN 0.455 nan 8.310 nan 0.000 0.469 26 N N 0.908 119.397 118.700 -0.351 0.000 2.104 26 N HA -0.062 4.680 4.740 0.002 0.000 0.190 26 N C 1.366 176.622 175.510 -0.423 0.000 1.024 26 N CA 1.309 54.149 53.050 -0.351 0.000 0.853 26 N CB -0.452 37.802 38.487 -0.389 0.000 1.008 26 N HN 0.332 nan 8.380 nan 0.000 0.424 27 F N 1.617 121.271 119.950 -0.494 0.000 2.102 27 F HA -0.074 4.454 4.527 0.002 0.000 0.298 27 F C 2.509 177.829 175.800 -0.800 0.000 1.105 27 F CA 1.285 58.805 58.000 -0.800 0.000 1.239 27 F CB -0.492 37.995 39.000 -0.854 0.000 0.991 27 F HN 0.084 nan 8.300 nan 0.000 0.474 28 K N 0.815 121.036 120.400 -0.298 0.000 2.009 28 K HA -0.197 4.125 4.320 0.002 0.000 0.210 28 K C 2.039 178.589 176.600 -0.083 0.000 1.049 28 K CA 1.717 57.912 56.287 -0.154 0.000 0.929 28 K CB -0.511 31.938 32.500 -0.084 0.000 0.714 28 K HN 0.276 nan 8.250 nan 0.000 0.440 29 L N 0.907 122.060 121.223 -0.116 0.000 2.083 29 L HA -0.149 4.192 4.340 0.002 0.000 0.209 29 L C 2.514 179.365 176.870 -0.033 0.000 1.083 29 L CA 1.158 55.960 54.840 -0.064 0.000 0.752 29 L CB -0.326 41.685 42.059 -0.080 0.000 0.899 29 L HN 0.197 nan 8.230 nan 0.000 0.433 30 S N -1.140 114.521 115.700 -0.064 0.000 2.355 30 S HA -0.152 4.319 4.470 0.002 0.000 0.222 30 S C 1.920 176.650 174.600 0.216 0.000 1.031 30 S CA 1.009 59.231 58.200 0.036 0.000 0.993 30 S CB -0.352 62.852 63.200 0.007 0.000 0.859 30 S HN 0.290 nan 8.310 nan 0.000 0.453 31 Y N 2.568 122.885 120.300 0.027 0.000 2.293 31 Y HA 0.039 4.590 4.550 0.002 0.000 0.291 31 Y C 2.222 178.153 175.900 0.052 0.000 1.137 31 Y CA -0.231 57.925 58.100 0.093 0.000 1.202 31 Y CB -1.204 37.262 38.460 0.010 0.000 0.990 31 Y HN 0.209 nan 8.280 nan 0.000 0.537 32 N N 0.834 119.628 118.700 0.157 0.000 2.137 32 N HA -0.183 4.558 4.740 0.002 0.000 0.190 32 N C 1.799 177.300 175.510 -0.015 0.000 1.017 32 N CA 1.885 54.959 53.050 0.038 0.000 0.859 32 N CB -0.596 37.904 38.487 0.022 0.000 1.002 32 N HN 0.603 nan 8.380 nan 0.000 0.428 33 I N -2.771 117.803 120.570 0.006 0.000 3.419 33 I HA 0.099 4.271 4.170 0.002 0.000 0.286 33 I C 1.462 177.525 176.117 -0.089 0.000 1.268 33 I CA 0.550 61.829 61.300 -0.036 0.000 1.414 33 I CB -0.085 37.902 38.000 -0.022 0.000 1.074 33 I HN -0.091 nan 8.210 nan 0.000 0.457 34 L N 0.597 121.765 121.223 -0.091 0.000 2.307 34 L HA 0.209 4.550 4.340 0.002 0.000 0.211 34 L C 1.110 177.760 176.870 -0.367 0.000 1.099 34 L CA 0.252 54.909 54.840 -0.306 0.000 0.816 34 L CB -0.347 41.541 42.059 -0.284 0.000 0.952 34 L HN 0.116 nan 8.230 nan 0.000 0.455 35 R N 1.613 121.942 120.500 -0.285 0.000 2.316 35 R HA 0.250 4.591 4.340 0.002 0.000 0.314 35 R C -0.316 175.816 176.300 -0.280 0.000 1.069 35 R CA -0.155 55.589 56.100 -0.593 0.000 0.959 35 R CB 0.579 30.067 30.300 -1.354 0.000 0.987 35 R HN 0.179 nan 8.270 nan 0.000 0.446 36 R N 1.592 122.132 120.500 0.067 0.000 2.457 36 R HA 0.229 4.571 4.340 0.002 0.000 0.284 36 R C 0.932 177.410 176.300 0.295 0.000 1.024 36 R CA -0.295 55.887 56.100 0.137 0.000 1.025 36 R CB 1.218 31.605 30.300 0.144 0.000 1.063 36 R HN 0.682 nan 8.270 nan 0.000 0.493 37 A N 2.067 124.994 122.820 0.178 0.000 1.978 37 A HA -0.220 4.101 4.320 0.002 0.000 0.220 37 A C 1.331 179.046 177.584 0.218 0.000 1.170 37 A CA 2.001 54.161 52.037 0.205 0.000 0.636 37 A CB -0.486 18.579 19.000 0.109 0.000 0.810 37 A HN 0.873 nan 8.150 nan 0.000 0.448 38 D N -2.040 118.464 120.400 0.172 0.000 2.363 38 D HA 0.254 4.895 4.640 0.002 0.000 0.226 38 D C 1.165 177.521 176.300 0.094 0.000 1.020 38 D CA 0.932 54.998 54.000 0.110 0.000 0.892 38 D CB -0.728 40.115 40.800 0.073 0.000 0.900 38 D HN 0.818 nan 8.370 nan 0.000 0.531 39 G N -0.155 108.762 108.800 0.194 0.000 2.179 39 G HA2 -0.277 3.684 3.960 0.002 0.000 0.260 39 G HA3 -0.277 3.684 3.960 0.002 0.000 0.260 39 G C 0.517 175.441 174.900 0.040 0.000 0.977 39 G CA 0.716 45.787 45.100 -0.048 0.000 0.641 39 G HN 0.812 nan 8.290 nan 0.000 0.533 40 T N -2.212 112.476 114.554 0.222 0.000 2.849 40 T HA 0.751 5.103 4.350 0.002 0.000 0.276 40 T C -0.365 174.612 174.700 0.463 0.000 0.971 40 T CA -0.495 61.750 62.100 0.242 0.000 0.949 40 T CB 2.464 71.416 68.868 0.140 0.000 1.093 40 T HN 1.068 nan 8.240 nan 0.000 0.545 41 F N -0.036 120.028 119.950 0.190 0.000 2.565 41 F HA 0.416 4.944 4.527 0.002 0.000 0.313 41 F C -0.263 175.588 175.800 0.084 0.000 1.091 41 F CA -1.122 56.985 58.000 0.179 0.000 0.915 41 F CB 2.064 41.181 39.000 0.196 0.000 1.208 41 F HN 0.542 nan 8.300 nan 0.000 0.453 42 E N 4.503 124.251 120.200 -0.754 0.000 1.999 42 E HA 0.009 4.360 4.350 0.002 0.000 0.296 42 E C 1.045 177.336 176.600 -0.515 0.000 1.187 42 E CA 0.043 56.124 56.400 -0.532 0.000 1.229 42 E CB 0.211 29.640 29.700 -0.452 0.000 1.131 42 E HN 0.561 nan 8.360 nan 0.000 0.478 43 R N 1.648 122.094 120.500 -0.090 0.000 2.066 43 R HA -0.112 4.229 4.340 0.002 0.000 0.232 43 R C 1.066 177.431 176.300 0.108 0.000 1.131 43 R CA 1.572 57.790 56.100 0.197 0.000 0.955 43 R CB -0.014 30.453 30.300 0.278 0.000 0.851 43 R HN 0.135 nan 8.270 nan 0.000 0.432 44 D N 0.004 120.433 120.400 0.049 0.000 2.117 44 D HA -0.150 4.492 4.640 0.002 0.000 0.197 44 D C 1.719 178.059 176.300 0.067 0.000 0.987 44 D CA 1.166 55.199 54.000 0.055 0.000 0.829 44 D CB -0.271 40.539 40.800 0.017 0.000 0.961 44 D HN 0.162 nan 8.370 nan 0.000 0.460 45 L N 0.632 121.857 121.223 0.005 0.000 2.017 45 L HA 0.018 4.360 4.340 0.002 0.000 0.208 45 L C 2.207 179.143 176.870 0.109 0.000 1.073 45 L CA 2.063 56.919 54.840 0.026 0.000 0.745 45 L CB -1.074 40.948 42.059 -0.061 0.000 0.894 45 L HN 0.090 nan 8.230 nan 0.000 0.432 46 G N -1.052 107.782 108.800 0.057 0.000 2.476 46 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 46 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 46 G C 1.446 176.477 174.900 0.219 0.000 1.164 46 G CA 0.770 45.982 45.100 0.186 0.000 0.768 46 G HN 0.463 nan 8.290 nan 0.000 0.560 47 E N -0.317 119.999 120.200 0.193 0.000 2.077 47 E HA -0.167 4.184 4.350 0.002 0.000 0.193 47 E C 2.114 178.798 176.600 0.140 0.000 0.989 47 E CA 1.058 57.550 56.400 0.154 0.000 0.800 47 E CB -0.356 29.425 29.700 0.135 0.000 0.746 47 E HN 0.608 nan 8.360 nan 0.000 0.452 48 Y N 1.173 121.499 120.300 0.044 0.000 2.224 48 Y HA -0.145 4.407 4.550 0.002 0.000 0.289 48 Y C 2.086 177.999 175.900 0.023 0.000 1.146 48 Y CA 1.329 59.444 58.100 0.024 0.000 1.182 48 Y CB -0.096 38.370 38.460 0.010 0.000 0.983 48 Y HN -0.069 nan 8.280 nan 0.000 0.524 49 L N -0.181 121.117 121.223 0.125 0.000 2.509 49 L HA 0.039 4.381 4.340 0.002 0.000 0.222 49 L C 0.371 177.244 176.870 0.005 0.000 1.123 49 L CA 0.049 54.914 54.840 0.043 0.000 0.856 49 L CB -0.372 41.767 42.059 0.134 0.000 0.985 49 L HN 0.083 nan 8.230 nan 0.000 0.456 50 D N 1.104 121.537 120.400 0.055 0.000 2.399 50 D HA 0.002 4.643 4.640 0.002 0.000 0.241 50 D C 0.223 176.516 176.300 -0.012 0.000 1.133 50 D CA 0.015 54.062 54.000 0.078 0.000 0.890 50 D CB 0.713 41.589 40.800 0.128 0.000 1.201 50 D HN -0.080 nan 8.370 nan 0.000 0.432 51 R N 2.925 123.418 120.500 -0.012 0.000 2.229 51 R HA 0.479 4.821 4.340 0.002 0.000 0.328 51 R C -0.433 175.860 176.300 -0.012 0.000 1.009 51 R CA -0.476 55.593 56.100 -0.052 0.000 0.864 51 R CB 0.419 30.662 30.300 -0.095 0.000 1.085 51 R HN 0.466 nan 8.270 nan 0.000 0.453 52 R N 2.262 122.746 120.500 -0.027 0.000 2.836 52 R HA 0.512 4.853 4.340 0.002 0.000 0.269 52 R C -1.147 175.140 176.300 -0.020 0.000 1.010 52 R CA -1.038 55.056 56.100 -0.009 0.000 0.930 52 R CB 2.342 32.638 30.300 -0.006 0.000 1.218 52 R HN 0.450 nan 8.270 nan 0.000 0.473 53 V N -1.429 118.480 119.914 -0.008 0.000 2.962 53 V HA 0.675 4.796 4.120 0.002 0.000 0.313 53 V C -2.498 173.585 176.094 -0.019 0.000 1.099 53 V CA -2.296 59.994 62.300 -0.016 0.000 0.971 53 V CB 1.827 33.644 31.823 -0.011 0.000 1.028 53 V HN 0.671 nan 8.190 nan 0.000 0.430 54 P HA 0.420 nan 4.420 nan 0.000 0.274 54 P C -0.104 177.153 177.300 -0.072 0.000 1.237 54 P CA 0.025 63.097 63.100 -0.045 0.000 0.793 54 P CB 1.161 32.834 31.700 -0.044 0.000 0.977 55 A N 2.027 124.787 122.820 -0.100 0.000 2.406 55 A HA 0.300 4.622 4.320 0.002 0.000 0.243 55 A C 0.360 177.829 177.584 -0.191 0.000 1.082 55 A CA 0.143 52.071 52.037 -0.182 0.000 0.786 55 A CB -0.431 18.455 19.000 -0.191 0.000 1.029 55 A HN 0.694 nan 8.150 nan 0.000 0.495 56 N N -0.686 117.837 118.700 -0.295 0.000 2.578 56 N HA 0.375 5.117 4.740 0.002 0.000 0.282 56 N C 0.336 175.620 175.510 -0.377 0.000 1.119 56 N CA 0.198 53.098 53.050 -0.250 0.000 0.948 56 N CB 1.688 40.087 38.487 -0.148 0.000 1.546 56 N HN 0.608 nan 8.380 nan 0.000 0.525 57 A N 3.406 126.039 122.820 -0.311 0.000 1.908 57 A HA -0.114 4.207 4.320 0.002 0.000 0.218 57 A C 1.217 178.740 177.584 -0.102 0.000 1.181 57 A CA 0.956 52.861 52.037 -0.220 0.000 0.627 57 A CB -0.239 18.810 19.000 0.082 0.000 0.818 57 A HN 0.651 nan 8.150 nan 0.000 0.445 58 R N 0.869 121.326 120.500 -0.072 0.000 2.484 58 R HA 0.148 4.490 4.340 0.002 0.000 0.293 58 R C -2.733 173.533 176.300 -0.056 0.000 1.023 58 R CA -1.432 54.644 56.100 -0.040 0.000 1.037 58 R CB 0.166 30.448 30.300 -0.031 0.000 0.951 58 R HN 0.124 nan 8.270 nan 0.000 0.418 59 P HA 0.098 nan 4.420 nan 0.000 0.275 59 P C -0.855 176.433 177.300 -0.020 0.000 1.227 59 P CA -0.008 63.078 63.100 -0.024 0.000 0.781 59 P CB 0.903 32.604 31.700 0.000 0.000 0.906 60 L N 2.558 123.771 121.223 -0.018 0.000 2.333 60 L HA 0.486 4.828 4.340 0.002 0.000 0.280 60 L C 0.792 177.660 176.870 -0.002 0.000 1.004 60 L CA -1.088 53.745 54.840 -0.012 0.000 0.820 60 L CB -0.274 41.775 42.059 -0.016 0.000 1.247 60 L HN 0.568 nan 8.230 nan 0.000 0.416 61 E N 2.629 122.828 120.200 -0.001 0.000 2.122 61 E HA -0.196 4.155 4.350 0.002 0.000 0.198 61 E C 1.352 177.958 176.600 0.009 0.000 1.352 61 E CA 1.212 57.615 56.400 0.004 0.000 0.705 61 E CB -1.157 28.546 29.700 0.004 0.000 1.084 61 E HN 2.153 nan 8.360 nan 0.000 0.337 62 G N -1.854 106.951 108.800 0.009 0.000 2.199 62 G HA2 -0.316 3.646 3.960 0.002 0.000 0.254 62 G HA3 -0.316 3.646 3.960 0.002 0.000 0.254 62 G C 0.248 175.161 174.900 0.022 0.000 0.982 62 G CA 0.069 45.178 45.100 0.014 0.000 0.632 62 G HN 0.403 nan 8.290 nan 0.000 0.529 63 V N 0.963 120.891 119.914 0.024 0.000 2.555 63 V HA 0.786 4.907 4.120 0.002 0.000 0.302 63 V C 0.231 176.336 176.094 0.018 0.000 1.038 63 V CA -0.291 62.036 62.300 0.045 0.000 0.887 63 V CB 1.871 33.737 31.823 0.073 0.000 0.991 63 V HN 0.315 nan 8.190 nan 0.000 0.434 64 S N 2.174 117.878 115.700 0.006 0.000 2.607 64 S HA 0.866 5.338 4.470 0.002 0.000 0.303 64 S C -0.275 174.140 174.600 -0.308 0.000 1.086 64 S CA -0.634 57.472 58.200 -0.156 0.000 0.995 64 S CB 1.966 65.099 63.200 -0.112 0.000 1.084 64 S HN 1.008 nan 8.310 nan 0.000 0.507 65 S N 0.672 115.933 115.700 -0.732 0.000 2.595 65 S HA 0.868 5.339 4.470 0.002 0.000 0.281 65 S C -1.587 172.293 174.600 -1.200 0.000 1.117 65 S CA -0.803 56.901 58.200 -0.826 0.000 0.873 65 S CB 0.866 63.627 63.200 -0.730 0.000 1.108 65 S HN 0.464 nan 8.310 nan 0.000 0.477 66 F N 0.098 119.917 119.950 -0.218 0.000 2.588 66 F HA 0.422 4.950 4.527 0.002 0.000 0.318 66 F C -0.653 175.087 175.800 -0.100 0.000 1.155 66 F CA -0.758 57.175 58.000 -0.112 0.000 0.967 66 F CB 1.683 40.647 39.000 -0.061 0.000 1.236 66 F HN 0.448 nan 8.300 nan 0.000 0.455 67 D N 1.116 121.562 120.400 0.076 0.000 2.255 67 D HA 0.318 4.960 4.640 0.002 0.000 0.249 67 D C -0.944 175.437 176.300 0.135 0.000 1.078 67 D CA 0.172 54.202 54.000 0.051 0.000 0.896 67 D CB 1.209 42.010 40.800 0.001 0.000 1.194 67 D HN 0.629 nan 8.370 nan 0.000 0.429 68 H N 1.114 120.149 119.070 -0.057 0.000 3.083 68 H HA 0.281 4.838 4.556 0.002 0.000 0.339 68 H C -1.003 174.223 175.328 -0.171 0.000 1.020 68 H CA -0.613 55.382 56.048 -0.088 0.000 1.360 68 H CB 0.536 30.248 29.762 -0.084 0.000 1.811 68 H HN 0.150 nan 8.280 nan 0.000 0.493 69 I N 7.500 127.756 120.570 -0.522 0.000 2.452 69 I HA 0.047 4.219 4.170 0.002 0.000 0.287 69 I C 1.460 177.226 176.117 -0.585 0.000 1.079 69 I CA 0.207 61.252 61.300 -0.424 0.000 1.387 69 I CB 0.544 38.383 38.000 -0.268 0.000 1.404 69 I HN 0.742 nan 8.210 nan 0.000 0.522 70 I N 1.090 121.384 120.570 -0.459 0.000 4.057 70 I HA 0.363 4.535 4.170 0.002 0.000 0.334 70 I C -0.108 175.882 176.117 -0.213 0.000 1.308 70 I CA 0.237 61.235 61.300 -0.503 0.000 1.125 70 I CB 0.443 37.909 38.000 -0.890 0.000 1.034 70 I HN 0.407 nan 8.210 nan 0.000 0.401 71 D N 0.977 121.282 120.400 -0.158 0.000 2.354 71 D HA 0.140 4.782 4.640 0.002 0.000 0.230 71 D C 0.442 176.704 176.300 -0.064 0.000 1.361 71 D CA -0.310 53.647 54.000 -0.070 0.000 0.992 71 D CB 1.151 41.927 40.800 -0.040 0.000 1.409 71 D HN 0.181 nan 8.370 nan 0.000 0.573 72 Q N 1.150 120.920 119.800 -0.049 0.000 2.167 72 Q HA -0.096 4.246 4.340 0.002 0.000 0.202 72 Q C 1.620 177.608 176.000 -0.019 0.000 0.970 72 Q CA 1.147 56.927 55.803 -0.039 0.000 0.855 72 Q CB 0.027 28.747 28.738 -0.030 0.000 0.911 72 Q HN 0.495 nan 8.270 nan 0.000 0.438 73 S N 0.042 115.737 115.700 -0.008 0.000 2.407 73 S HA -0.141 4.330 4.470 0.002 0.000 0.235 73 S C 1.653 176.255 174.600 0.003 0.000 1.036 73 S CA 1.242 59.444 58.200 0.003 0.000 1.013 73 S CB 0.107 63.314 63.200 0.012 0.000 0.820 73 S HN 0.257 nan 8.310 nan 0.000 0.476 74 V N -0.421 119.489 119.914 -0.008 0.000 3.398 74 V HA 0.391 4.513 4.120 0.002 0.000 0.298 74 V C 1.049 177.126 176.094 -0.028 0.000 1.496 74 V CA 0.449 62.742 62.300 -0.013 0.000 1.044 74 V CB 0.067 31.882 31.823 -0.015 0.000 0.880 74 V HN 0.628 nan 8.190 nan 0.000 0.443 75 G N 1.742 110.523 108.800 -0.032 0.000 2.295 75 G HA2 -0.250 3.711 3.960 0.002 0.000 0.287 75 G HA3 -0.250 3.711 3.960 0.002 0.000 0.287 75 G C -0.193 174.672 174.900 -0.060 0.000 1.055 75 G CA 0.672 45.745 45.100 -0.044 0.000 0.922 75 G HN 0.432 nan 8.290 nan 0.000 0.503 76 L N 0.268 121.449 121.223 -0.070 0.000 2.313 76 L HA 0.702 5.043 4.340 0.002 0.000 0.282 76 L C 0.326 177.125 176.870 -0.118 0.000 1.092 76 L CA -0.346 54.450 54.840 -0.074 0.000 0.831 76 L CB 1.024 43.052 42.059 -0.052 0.000 1.159 76 L HN 0.380 nan 8.230 nan 0.000 0.442 77 E N 3.661 123.803 120.200 -0.097 0.000 2.244 77 E HA 0.701 5.053 4.350 0.002 0.000 0.266 77 E C -1.489 175.052 176.600 -0.098 0.000 0.914 77 E CA -0.902 55.426 56.400 -0.120 0.000 0.794 77 E CB 2.019 31.671 29.700 -0.081 0.000 1.210 77 E HN 0.500 nan 8.360 nan 0.000 0.414 78 V N 0.499 120.340 119.914 -0.121 0.000 3.001 78 V HA 0.699 4.821 4.120 0.002 0.000 0.314 78 V C -0.858 175.222 176.094 -0.024 0.000 1.099 78 V CA -1.061 61.197 62.300 -0.070 0.000 0.989 78 V CB 1.812 33.553 31.823 -0.138 0.000 1.040 78 V HN 0.745 nan 8.190 nan 0.000 0.434 79 R N 2.002 122.512 120.500 0.017 0.000 2.387 79 R HA 0.762 5.103 4.340 0.002 0.000 0.314 79 R C -1.463 174.798 176.300 -0.065 0.000 0.958 79 R CA -0.680 55.379 56.100 -0.069 0.000 0.846 79 R CB 1.484 31.707 30.300 -0.127 0.000 1.147 79 R HN 0.863 nan 8.270 nan 0.000 0.447 80 I N 4.826 125.347 120.570 -0.083 0.000 2.336 80 I HA 0.296 4.467 4.170 0.002 0.000 0.292 80 I C -0.969 175.123 176.117 -0.041 0.000 0.991 80 I CA -0.613 60.740 61.300 0.090 0.000 1.227 80 I CB 1.185 39.312 38.000 0.213 0.000 1.366 80 I HN 0.549 nan 8.210 nan 0.000 0.466 81 Y N 4.393 124.787 120.300 0.157 0.000 2.393 81 Y HA 0.780 5.332 4.550 0.002 0.000 0.341 81 Y C 0.231 176.198 175.900 0.111 0.000 0.988 81 Y CA -0.761 57.403 58.100 0.105 0.000 1.078 81 Y CB 1.758 40.251 38.460 0.054 0.000 1.203 81 Y HN 0.336 nan 8.280 nan 0.000 0.453 82 R N 0.075 120.719 120.500 0.239 0.000 2.739 82 R HA 0.887 5.228 4.340 0.002 0.000 0.271 82 R C -0.478 175.878 176.300 0.094 0.000 1.010 82 R CA -0.941 55.240 56.100 0.135 0.000 0.897 82 R CB 1.383 31.764 30.300 0.135 0.000 1.236 82 R HN 0.939 nan 8.270 nan 0.000 0.466 114 P HA 0.402 nan 4.420 nan 0.000 0.284 114 P C -1.194 176.355 177.300 0.414 0.000 1.253 114 P CA -0.420 62.873 63.100 0.321 0.000 0.800 114 P CB 2.255 34.031 31.700 0.127 0.000 0.961 115 V N 4.806 124.928 119.914 0.348 0.000 2.328 115 V HA 0.275 4.396 4.120 0.002 0.000 0.278 115 V C 0.522 176.800 176.094 0.307 0.000 1.021 115 V CA -0.502 61.992 62.300 0.322 0.000 0.838 115 V CB 0.746 32.718 31.823 0.248 0.000 0.999 115 V HN 0.400 nan 8.190 nan 0.000 0.447 116 I N 6.116 126.844 120.570 0.262 0.000 2.297 116 I HA 0.364 4.536 4.170 0.002 0.000 0.291 116 I C 0.043 176.307 176.117 0.245 0.000 1.033 116 I CA -0.080 61.373 61.300 0.254 0.000 1.253 116 I CB 0.939 39.035 38.000 0.160 0.000 1.396 116 I HN 0.421 nan 8.210 nan 0.000 0.476 117 I N 6.741 127.438 120.570 0.212 0.000 2.337 117 I HA 0.162 4.333 4.170 0.002 0.000 0.291 117 I C -0.382 175.724 176.117 -0.019 0.000 1.046 117 I CA -0.105 61.239 61.300 0.072 0.000 1.324 117 I CB 0.328 38.360 38.000 0.053 0.000 1.409 117 I HN 0.431 nan 8.210 nan 0.000 0.494 118 F N 7.998 127.801 119.950 -0.246 0.000 2.469 118 F HA 0.572 5.100 4.527 0.002 0.000 0.332 118 F C -1.200 174.320 175.800 -0.466 0.000 1.103 118 F CA -0.912 56.973 58.000 -0.191 0.000 0.979 118 F CB 1.100 40.121 39.000 0.035 0.000 1.137 118 F HN 0.132 nan 8.300 nan 0.000 0.463 119 F N 5.150 124.498 119.950 -1.003 0.000 2.403 119 F HA 0.292 4.820 4.527 0.002 0.000 0.355 119 F C -0.110 174.931 175.800 -1.265 0.000 1.119 119 F CA -0.901 56.625 58.000 -0.789 0.000 1.007 119 F CB 0.452 39.154 39.000 -0.497 0.000 1.194 119 F HN 0.572 nan 8.300 nan 0.000 0.443 120 H N 0.604 119.241 119.070 -0.721 0.000 2.852 120 H HA 0.504 5.062 4.556 0.002 0.000 0.362 120 H C 0.596 175.572 175.328 -0.588 0.000 1.122 120 H CA -0.395 55.090 56.048 -0.938 0.000 1.419 120 H CB 0.292 29.480 29.762 -0.958 0.000 1.401 120 H HN 0.681 nan 8.280 nan 0.000 0.609 121 G N -0.671 107.869 108.800 -0.432 0.000 2.494 121 G HA2 0.429 4.390 3.960 0.002 0.000 0.270 121 G HA3 0.429 4.390 3.960 0.002 0.000 0.270 121 G C 0.673 175.618 174.900 0.076 0.000 1.423 121 G CA -0.855 44.187 45.100 -0.098 0.000 1.055 121 G HN 1.584 nan 8.290 nan 0.000 0.536 122 G N -2.610 106.188 108.800 -0.004 0.000 2.148 122 G HA2 0.080 4.042 3.960 0.002 0.000 0.157 122 G HA3 0.080 4.042 3.960 0.002 0.000 0.157 122 G C 0.572 175.347 174.900 -0.209 0.000 1.012 122 G CA 0.538 45.638 45.100 -0.000 0.000 0.677 122 G HN 1.790 nan 8.290 nan 0.000 0.506 123 S N -1.633 113.824 115.700 -0.406 0.000 3.641 123 S HA -0.291 4.180 4.470 0.002 0.000 0.346 123 S C 1.240 175.636 174.600 -0.340 0.000 1.074 123 S CA 1.399 59.257 58.200 -0.570 0.000 1.026 123 S CB -1.817 60.837 63.200 -0.909 0.000 0.908 123 S HN 1.808 nan 8.310 nan 0.000 0.479 124 F N -4.500 115.289 119.950 -0.269 0.000 2.619 124 F HA -0.314 4.214 4.527 0.002 0.000 0.425 124 F C 1.371 177.104 175.800 -0.111 0.000 0.575 124 F CA 1.091 58.960 58.000 -0.219 0.000 1.289 124 F CB -1.583 37.147 39.000 -0.451 0.000 1.859 124 F HN 0.360 nan 8.300 nan 0.000 0.280 125 V N -2.006 117.861 119.914 -0.079 0.000 3.219 125 V HA 0.153 4.274 4.120 0.002 0.000 0.240 125 V C 1.043 176.805 176.094 -0.553 0.000 1.222 125 V CA 0.811 62.898 62.300 -0.356 0.000 1.181 125 V CB 0.100 31.681 31.823 -0.403 0.000 0.941 125 V HN 0.228 nan 8.190 nan 0.000 0.471 126 H N -0.182 118.743 119.070 -0.242 0.000 2.559 126 H HA 0.680 5.238 4.556 0.002 0.000 0.343 126 H C 0.279 175.554 175.328 -0.088 0.000 1.209 126 H CA 0.337 56.267 56.048 -0.198 0.000 1.287 126 H CB 1.738 31.300 29.762 -0.332 0.000 1.650 126 H HN 0.285 nan 8.280 nan 0.000 0.567 127 S N -0.098 115.641 115.700 0.066 0.000 3.918 127 S HA -0.139 4.332 4.470 0.002 0.000 0.653 127 S C -0.164 174.083 174.600 -0.588 0.000 1.661 127 S CA 0.557 58.672 58.200 -0.142 0.000 1.805 127 S CB -0.649 62.532 63.200 -0.032 0.000 0.331 127 S HN 0.987 nan 8.310 nan 0.000 1.611 128 S N -0.722 114.557 115.700 -0.701 0.000 2.643 128 S HA 0.792 5.263 4.470 0.002 0.000 0.270 128 S C 0.700 175.107 174.600 -0.321 0.000 1.166 128 S CA 0.464 58.328 58.200 -0.559 0.000 0.815 128 S CB 1.045 64.139 63.200 -0.177 0.000 1.139 128 S HN 1.965 nan 8.310 nan 0.000 0.472 129 A N 1.389 124.185 122.820 -0.039 0.000 2.015 129 A HA 0.069 4.391 4.320 0.002 0.000 0.219 129 A C 2.119 179.785 177.584 0.137 0.000 1.163 129 A CA 2.047 54.165 52.037 0.135 0.000 0.646 129 A CB -1.232 17.862 19.000 0.157 0.000 0.806 129 A HN 1.567 nan 8.150 nan 0.000 0.448 130 S N -0.396 115.338 115.700 0.057 0.000 2.562 130 S HA 0.088 4.559 4.470 0.002 0.000 0.221 130 S C 0.742 175.379 174.600 0.062 0.000 0.975 130 S CA 0.357 58.590 58.200 0.055 0.000 0.918 130 S CB -0.460 62.748 63.200 0.014 0.000 0.772 130 S HN 0.275 nan 8.310 nan 0.000 0.531 131 S N 2.714 118.459 115.700 0.075 0.000 2.525 131 S HA 0.124 4.595 4.470 0.002 0.000 0.285 131 S C 1.236 175.886 174.600 0.083 0.000 1.283 131 S CA -0.082 58.175 58.200 0.095 0.000 1.072 131 S CB 0.821 64.122 63.200 0.169 0.000 0.867 131 S HN 0.514 nan 8.310 nan 0.000 0.492 132 T N 3.998 118.571 114.554 0.031 0.000 2.699 132 T HA -0.191 4.161 4.350 0.002 0.000 0.268 132 T C 1.897 176.559 174.700 -0.063 0.000 1.036 132 T CA 1.888 63.983 62.100 -0.009 0.000 1.147 132 T CB -0.617 68.234 68.868 -0.028 0.000 0.862 132 T HN 0.815 nan 8.240 nan 0.000 0.446 133 I N -1.488 119.009 120.570 -0.120 0.000 2.264 133 I HA -0.206 3.965 4.170 0.002 0.000 0.248 133 I C 2.103 177.987 176.117 -0.388 0.000 1.111 133 I CA 1.765 62.886 61.300 -0.297 0.000 1.382 133 I CB -0.690 37.048 38.000 -0.436 0.000 1.060 133 I HN 0.148 nan 8.210 nan 0.000 0.418 134 Y N 1.166 121.449 120.300 -0.028 0.000 2.397 134 Y HA -0.033 4.519 4.550 0.002 0.000 0.292 134 Y C 2.272 178.083 175.900 -0.148 0.000 1.115 134 Y CA 1.157 59.225 58.100 -0.052 0.000 1.208 134 Y CB -0.670 37.880 38.460 0.151 0.000 1.046 134 Y HN 0.240 nan 8.280 nan 0.000 0.552 135 D N -0.669 119.774 120.400 0.071 0.000 2.117 135 D HA -0.200 4.441 4.640 0.002 0.000 0.197 135 D C 2.393 178.611 176.300 -0.136 0.000 0.987 135 D CA 1.621 55.653 54.000 0.053 0.000 0.829 135 D CB -0.020 40.860 40.800 0.134 0.000 0.961 135 D HN 0.160 nan 8.370 nan 0.000 0.460 136 S N -1.004 114.614 115.700 -0.136 0.000 2.383 136 S HA -0.115 4.356 4.470 0.002 0.000 0.227 136 S C 1.888 176.324 174.600 -0.272 0.000 1.026 136 S CA 0.657 58.759 58.200 -0.163 0.000 0.981 136 S CB -0.385 62.739 63.200 -0.127 0.000 0.818 136 S HN 0.316 nan 8.310 nan 0.000 0.472 137 L N 1.610 122.610 121.223 -0.372 0.000 2.056 137 L HA 0.020 4.361 4.340 0.002 0.000 0.207 137 L C 2.522 178.818 176.870 -0.955 0.000 1.078 137 L CA 1.841 56.304 54.840 -0.628 0.000 0.749 137 L CB -1.156 40.504 42.059 -0.666 0.000 0.901 137 L HN 0.470 nan 8.230 nan 0.000 0.433 138 C N -0.449 118.324 119.300 -0.878 0.000 2.429 138 C HA -0.128 4.333 4.460 0.002 0.000 0.277 138 C C 2.768 177.346 174.990 -0.686 0.000 1.262 138 C CA 0.838 59.299 59.018 -0.929 0.000 1.733 138 C CB -1.064 25.934 27.740 -1.235 0.000 2.010 138 C HN 0.514 nan 8.230 nan 0.000 0.483 139 R N 0.442 120.608 120.500 -0.558 0.000 2.083 139 R HA -0.142 4.200 4.340 0.002 0.000 0.237 139 R C 2.607 178.832 176.300 -0.125 0.000 1.137 139 R CA 1.678 57.638 56.100 -0.233 0.000 0.951 139 R CB -0.351 29.881 30.300 -0.114 0.000 0.851 139 R HN 0.430 nan 8.270 nan 0.000 0.434 140 R N -0.205 120.205 120.500 -0.149 0.000 2.091 140 R HA -0.089 4.253 4.340 0.002 0.000 0.238 140 R C 2.211 178.572 176.300 0.102 0.000 1.136 140 R CA 1.435 57.516 56.100 -0.031 0.000 0.959 140 R CB -1.045 29.227 30.300 -0.047 0.000 0.856 140 R HN 0.244 nan 8.270 nan 0.000 0.437 141 F N 0.297 120.144 119.950 -0.173 0.000 2.171 141 F HA -0.045 4.483 4.527 0.002 0.000 0.300 141 F C 2.468 178.203 175.800 -0.108 0.000 1.090 141 F CA 0.280 58.184 58.000 -0.159 0.000 1.293 141 F CB -1.181 37.688 39.000 -0.219 0.000 1.013 141 F HN -0.086 nan 8.300 nan 0.000 0.486 142 V N 0.089 120.059 119.914 0.093 0.000 2.295 142 V HA -0.289 3.833 4.120 0.002 0.000 0.246 142 V C 2.366 178.482 176.094 0.036 0.000 1.049 142 V CA 1.758 64.091 62.300 0.056 0.000 1.024 142 V CB -0.585 31.273 31.823 0.058 0.000 0.648 142 V HN 0.246 nan 8.190 nan 0.000 0.447 143 K N 0.117 120.539 120.400 0.036 0.000 2.097 143 K HA -0.152 4.170 4.320 0.002 0.000 0.206 143 K C 1.985 178.601 176.600 0.028 0.000 1.049 143 K CA 1.661 57.966 56.287 0.030 0.000 0.933 143 K CB -0.311 32.209 32.500 0.033 0.000 0.717 143 K HN 0.525 nan 8.250 nan 0.000 0.442 144 L N -1.177 120.067 121.223 0.035 0.000 2.446 144 L HA 0.082 4.424 4.340 0.002 0.000 0.219 144 L C 1.882 178.738 176.870 -0.023 0.000 1.116 144 L CA 1.319 56.167 54.840 0.012 0.000 0.844 144 L CB -0.263 41.805 42.059 0.016 0.000 0.970 144 L HN -0.039 nan 8.230 nan 0.000 0.457 145 S N -1.809 113.875 115.700 -0.027 0.000 2.492 145 S HA 0.106 4.578 4.470 0.002 0.000 0.218 145 S C 0.791 175.383 174.600 -0.014 0.000 1.016 145 S CA -0.246 57.922 58.200 -0.054 0.000 0.916 145 S CB -0.296 62.855 63.200 -0.081 0.000 0.791 145 S HN 0.381 nan 8.310 nan 0.000 0.513 146 K N 1.495 121.893 120.400 -0.003 0.000 3.071 146 K HA -0.124 4.197 4.320 0.002 0.000 0.262 146 K C 0.430 177.021 176.600 -0.015 0.000 0.977 146 K CA 0.896 57.179 56.287 -0.008 0.000 0.721 146 K CB -2.507 29.994 32.500 0.002 0.000 1.293 146 K HN 0.672 nan 8.250 nan 0.000 0.475 147 G N -1.224 107.572 108.800 -0.005 0.000 3.222 147 G HA2 0.667 4.629 3.960 0.002 0.000 0.263 147 G HA3 0.667 4.629 3.960 0.002 0.000 0.263 147 G C -0.909 173.982 174.900 -0.016 0.000 1.312 147 G CA -0.551 44.566 45.100 0.028 0.000 0.934 147 G HN 0.028 nan 8.290 nan 0.000 0.577 148 V N -0.107 119.865 119.914 0.097 0.000 2.513 148 V HA 0.574 4.695 4.120 0.002 0.000 0.299 148 V C -0.379 175.846 176.094 0.218 0.000 1.035 148 V CA -0.583 61.800 62.300 0.138 0.000 0.889 148 V CB 1.597 33.524 31.823 0.173 0.000 0.988 148 V HN 0.459 nan 8.190 nan 0.000 0.440 149 V N 4.967 125.035 119.914 0.257 0.000 2.459 149 V HA 0.476 4.597 4.120 0.002 0.000 0.295 149 V C -0.336 175.982 176.094 0.372 0.000 1.029 149 V CA -0.568 61.905 62.300 0.287 0.000 0.874 149 V CB 1.995 33.933 31.823 0.192 0.000 0.985 149 V HN 0.585 nan 8.190 nan 0.000 0.438 150 V N 3.865 123.962 119.914 0.304 0.000 2.304 150 V HA 0.327 4.449 4.120 0.002 0.000 0.278 150 V C 0.274 176.484 176.094 0.194 0.000 1.018 150 V CA -0.189 62.269 62.300 0.263 0.000 0.814 150 V CB 1.564 33.539 31.823 0.254 0.000 1.021 150 V HN 0.862 nan 8.190 nan 0.000 0.440 151 S N 4.561 120.424 115.700 0.271 0.000 2.452 151 S HA 0.522 4.993 4.470 0.002 0.000 0.284 151 S C -0.292 174.366 174.600 0.097 0.000 1.171 151 S CA -0.418 57.932 58.200 0.250 0.000 1.064 151 S CB 0.916 64.388 63.200 0.455 0.000 0.967 151 S HN 0.456 nan 8.310 nan 0.000 0.484 152 V N 5.983 125.869 119.914 -0.046 0.000 2.406 152 V HA 0.259 4.380 4.120 0.002 0.000 0.272 152 V C 0.548 176.706 176.094 0.106 0.000 1.043 152 V CA -0.799 61.501 62.300 -0.000 0.000 0.915 152 V CB 0.990 32.788 31.823 -0.042 0.000 0.988 152 V HN 0.855 nan 8.190 nan 0.000 0.466 153 N N 4.538 123.278 118.700 0.067 0.000 3.178 153 N HA 0.153 4.894 4.740 0.002 0.000 0.300 153 N C -0.280 175.236 175.510 0.010 0.000 1.242 153 N CA -0.391 52.673 53.050 0.023 0.000 1.192 153 N CB -0.368 38.117 38.487 -0.004 0.000 1.463 153 N HN 0.645 nan 8.380 nan 0.000 0.539 154 Y N -0.599 119.737 120.300 0.060 0.000 2.550 154 Y HA 0.237 4.788 4.550 0.002 0.000 0.343 154 Y C 0.635 176.528 175.900 -0.012 0.000 1.245 154 Y CA -0.974 57.139 58.100 0.022 0.000 1.462 154 Y CB 0.467 38.938 38.460 0.019 0.000 1.340 154 Y HN 0.041 nan 8.280 nan 0.000 0.604 155 R N 3.069 123.634 120.500 0.108 0.000 2.537 155 R HA 0.249 4.591 4.340 0.002 0.000 0.280 155 R C -0.406 175.988 176.300 0.155 0.000 1.058 155 R CA -0.117 55.941 56.100 -0.071 0.000 1.057 155 R CB 0.402 30.445 30.300 -0.428 0.000 0.973 155 R HN 0.750 nan 8.270 nan 0.000 0.438 156 R N 1.178 121.772 120.500 0.156 0.000 2.664 156 R HA 0.429 4.770 4.340 0.002 0.000 0.286 156 R C -0.366 176.067 176.300 0.222 0.000 0.967 156 R CA -0.686 55.532 56.100 0.196 0.000 0.933 156 R CB 1.912 32.238 30.300 0.044 0.000 1.146 156 R HN 0.621 nan 8.270 nan 0.000 0.468 157 A N 3.085 126.025 122.820 0.200 0.000 2.327 157 A HA 0.258 4.580 4.320 0.002 0.000 0.255 157 A C -1.638 175.933 177.584 -0.022 0.000 1.099 157 A CA -1.111 51.002 52.037 0.127 0.000 0.801 157 A CB -0.134 18.984 19.000 0.197 0.000 1.062 157 A HN 0.602 nan 8.150 nan 0.000 0.496 158 P HA 0.018 nan 4.420 nan 0.000 0.245 158 P C 0.348 177.623 177.300 -0.042 0.000 1.212 158 P CA 0.723 63.799 63.100 -0.040 0.000 0.774 158 P CB 0.254 31.908 31.700 -0.077 0.000 0.999 159 E N -0.707 119.470 120.200 -0.038 0.000 2.150 159 E HA -0.096 4.255 4.350 0.002 0.000 0.193 159 E C 0.564 176.950 176.600 -0.358 0.000 0.985 159 E CA 1.047 57.340 56.400 -0.180 0.000 0.814 159 E CB -0.336 29.251 29.700 -0.188 0.000 0.752 159 E HN 0.477 nan 8.360 nan 0.000 0.466 160 H N 0.518 119.598 119.070 0.016 0.000 2.866 160 H HA 0.344 4.901 4.556 0.002 0.000 0.287 160 H C -0.085 175.245 175.328 0.002 0.000 1.106 160 H CA -0.430 55.623 56.048 0.009 0.000 1.396 160 H CB 0.574 30.361 29.762 0.042 0.000 1.469 160 H HN -0.023 nan 8.280 nan 0.000 0.500 161 R N 0.672 121.166 120.500 -0.009 0.000 2.652 161 R HA 0.083 4.424 4.340 0.002 0.000 0.272 161 R C -0.007 176.080 176.300 -0.356 0.000 1.162 161 R CA -0.772 55.218 56.100 -0.183 0.000 1.199 161 R CB 0.852 31.023 30.300 -0.215 0.000 1.166 161 R HN 0.456 nan 8.270 nan 0.000 0.597 162 Y N 2.683 122.375 120.300 -1.014 0.000 2.904 162 Y HA -0.031 4.520 4.550 0.002 0.000 0.336 162 Y C -1.670 173.972 175.900 -0.431 0.000 1.263 162 Y CA -0.829 56.651 58.100 -1.033 0.000 1.547 162 Y CB 0.552 38.326 38.460 -1.144 0.000 1.272 162 Y HN 0.365 nan 8.280 nan 0.000 0.596 163 P HA 0.208 nan 4.420 nan 0.000 0.262 163 P C 0.503 177.556 177.300 -0.410 0.000 1.651 163 P CA 0.021 62.486 63.100 -1.058 0.000 1.119 163 P CB -0.357 30.621 31.700 -1.204 0.000 1.552 164 C N 0.442 119.605 119.300 -0.230 0.000 2.398 164 C HA -0.150 4.312 4.460 0.002 0.000 0.276 164 C C 2.944 177.923 174.990 -0.018 0.000 1.222 164 C CA 1.645 60.624 59.018 -0.065 0.000 1.746 164 C CB -1.675 26.075 27.740 0.015 0.000 2.039 164 C HN 0.368 nan 8.230 nan 0.000 0.470 165 A N -0.439 122.372 122.820 -0.015 0.000 1.883 165 A HA -0.194 4.128 4.320 0.002 0.000 0.217 165 A C 1.925 179.477 177.584 -0.053 0.000 1.186 165 A CA 1.745 53.740 52.037 -0.069 0.000 0.624 165 A CB -1.049 17.791 19.000 -0.266 0.000 0.822 165 A HN 0.756 nan 8.150 nan 0.000 0.444 166 Y N 0.074 120.343 120.300 -0.051 0.000 2.181 166 Y HA -0.238 4.314 4.550 0.002 0.000 0.288 166 Y C 2.373 178.279 175.900 0.010 0.000 1.146 166 Y CA 0.529 58.588 58.100 -0.070 0.000 1.164 166 Y CB -0.269 38.146 38.460 -0.076 0.000 0.982 166 Y HN 0.287 nan 8.280 nan 0.000 0.515 167 D N 0.240 120.734 120.400 0.156 0.000 2.117 167 D HA -0.154 4.487 4.640 0.002 0.000 0.197 167 D C 1.496 177.923 176.300 0.211 0.000 0.987 167 D CA 1.379 55.484 54.000 0.175 0.000 0.829 167 D CB -0.419 40.433 40.800 0.086 0.000 0.961 167 D HN 0.379 nan 8.370 nan 0.000 0.460 168 D N -0.026 120.468 120.400 0.158 0.000 2.178 168 D HA -0.063 4.578 4.640 0.002 0.000 0.202 168 D C 2.152 178.610 176.300 0.262 0.000 0.974 168 D CA 1.096 55.202 54.000 0.176 0.000 0.841 168 D CB -0.556 40.344 40.800 0.168 0.000 0.953 168 D HN 0.265 nan 8.370 nan 0.000 0.478 169 G N 0.013 108.974 108.800 0.268 0.000 2.408 169 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 169 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 169 G C 1.494 176.637 174.900 0.406 0.000 1.150 169 G CA 0.251 45.573 45.100 0.371 0.000 0.776 169 G HN 0.319 nan 8.290 nan 0.000 0.542 170 W N 1.608 122.987 121.300 0.131 0.000 2.355 170 W HA -0.174 4.487 4.660 0.002 0.000 0.309 170 W C 2.338 178.942 176.519 0.141 0.000 1.206 170 W CA 1.718 59.133 57.345 0.116 0.000 1.284 170 W CB -0.317 29.189 29.460 0.076 0.000 1.145 170 W HN 0.225 nan 8.180 nan 0.000 0.502 171 T N 1.229 115.850 114.554 0.112 0.000 2.699 171 T HA -0.228 4.123 4.350 0.002 0.000 0.268 171 T C 1.944 176.678 174.700 0.057 0.000 1.036 171 T CA 2.142 64.252 62.100 0.015 0.000 1.147 171 T CB -0.760 68.154 68.868 0.078 0.000 0.862 171 T HN 0.272 nan 8.240 nan 0.000 0.446 172 A N 1.068 123.973 122.820 0.141 0.000 1.930 172 A HA 0.032 4.353 4.320 0.002 0.000 0.217 172 A C 2.228 179.935 177.584 0.205 0.000 1.175 172 A CA 1.161 53.309 52.037 0.184 0.000 0.627 172 A CB -0.720 18.399 19.000 0.198 0.000 0.815 172 A HN 0.394 nan 8.150 nan 0.000 0.443 173 L N 0.531 121.826 121.223 0.119 0.000 1.976 173 L HA -0.140 4.201 4.340 0.002 0.000 0.209 173 L C 2.443 179.257 176.870 -0.094 0.000 1.071 173 L CA 2.768 57.630 54.840 0.037 0.000 0.746 173 L CB -0.920 41.158 42.059 0.031 0.000 0.890 173 L HN 0.223 nan 8.230 nan 0.000 0.432 174 K N -1.101 119.114 120.400 -0.309 0.000 2.074 174 K HA -0.281 4.041 4.320 0.002 0.000 0.209 174 K C 1.721 178.274 176.600 -0.078 0.000 1.048 174 K CA 1.713 57.820 56.287 -0.299 0.000 0.926 174 K CB -1.663 30.570 32.500 -0.445 0.000 0.713 174 K HN 0.757 nan 8.250 nan 0.000 0.444 175 W N 0.721 121.943 121.300 -0.130 0.000 2.335 175 W HA -0.230 4.431 4.660 0.002 0.000 0.311 175 W C 1.911 178.409 176.519 -0.034 0.000 1.213 175 W CA 1.427 58.740 57.345 -0.053 0.000 1.274 175 W CB -0.520 28.938 29.460 -0.004 0.000 1.148 175 W HN -0.018 nan 8.180 nan 0.000 0.498 176 V N 1.270 121.255 119.914 0.118 0.000 2.332 176 V HA -0.393 3.728 4.120 0.002 0.000 0.248 176 V C 2.422 178.381 176.094 -0.226 0.000 1.055 176 V CA 2.144 64.400 62.300 -0.074 0.000 1.038 176 V CB -0.928 30.981 31.823 0.143 0.000 0.651 176 V HN 0.193 nan 8.190 nan 0.000 0.450 177 M N -0.075 119.432 119.600 -0.155 0.000 2.082 177 M HA -0.183 4.298 4.480 0.002 0.000 0.258 177 M C 2.350 178.523 176.300 -0.211 0.000 1.069 177 M CA 1.990 57.193 55.300 -0.161 0.000 1.102 177 M CB -1.673 30.844 32.600 -0.137 0.000 1.336 177 M HN 0.377 nan 8.290 nan 0.000 0.404 178 S N 0.112 115.651 115.700 -0.267 0.000 2.469 178 S HA -0.062 4.410 4.470 0.002 0.000 0.238 178 S C 0.793 175.191 174.600 -0.337 0.000 0.998 178 S CA 0.587 58.621 58.200 -0.276 0.000 0.957 178 S CB -0.166 62.872 63.200 -0.269 0.000 0.764 178 S HN 0.468 nan 8.310 nan 0.000 0.514 179 Q N 0.946 120.469 119.800 -0.463 0.000 2.294 179 Q HA 0.258 4.599 4.340 0.002 0.000 0.257 179 Q C -2.002 173.852 176.000 -0.244 0.000 0.955 179 Q CA -2.278 53.267 55.803 -0.430 0.000 0.936 179 Q CB 0.489 28.829 28.738 -0.663 0.000 1.188 179 Q HN 0.089 nan 8.270 nan 0.000 0.420 180 P HA -0.187 nan 4.420 nan 0.000 0.215 180 P C 1.441 178.698 177.300 -0.071 0.000 1.153 180 P CA 1.859 64.894 63.100 -0.108 0.000 0.853 180 P CB -0.098 31.551 31.700 -0.086 0.000 0.788 181 F N -1.246 118.662 119.950 -0.071 0.000 2.202 181 F HA -0.179 4.349 4.527 0.002 0.000 0.301 181 F C 2.141 178.006 175.800 0.108 0.000 1.082 181 F CA 1.621 59.620 58.000 -0.001 0.000 1.313 181 F CB -1.653 37.321 39.000 -0.044 0.000 1.024 181 F HN -0.121 nan 8.300 nan 0.000 0.495 182 M N -0.450 119.163 119.600 0.022 0.000 2.319 182 M HA 0.052 4.533 4.480 0.002 0.000 0.265 182 M C 1.264 177.523 176.300 -0.068 0.000 1.068 182 M CA 0.485 55.835 55.300 0.082 0.000 1.118 182 M CB -0.874 31.700 32.600 -0.044 0.000 1.395 182 M HN 0.354 nan 8.290 nan 0.000 0.435 191 R N 1.236 121.623 120.500 -0.188 0.000 2.593 191 R HA 0.648 4.989 4.340 0.002 0.000 0.282 191 R C -0.201 176.084 176.300 -0.024 0.000 1.300 191 R CA 0.264 56.291 56.100 -0.121 0.000 1.221 191 R CB 0.409 30.663 30.300 -0.076 0.000 1.157 191 R HN 1.990 nan 8.270 nan 0.000 0.555 192 V N 3.651 123.490 119.914 -0.125 0.000 2.439 192 V HA 0.826 4.948 4.120 0.002 0.000 0.282 192 V C -0.937 175.037 176.094 -0.200 0.000 1.039 192 V CA -0.871 61.410 62.300 -0.031 0.000 0.913 192 V CB 0.945 32.762 31.823 -0.010 0.000 0.983 192 V HN 0.656 nan 8.190 nan 0.000 0.460 193 F N 5.900 125.885 119.950 0.058 0.000 2.508 193 F HA 0.639 5.167 4.527 0.002 0.000 0.325 193 F C -0.040 175.840 175.800 0.132 0.000 1.090 193 F CA -0.741 57.312 58.000 0.087 0.000 0.945 193 F CB 1.935 40.992 39.000 0.095 0.000 1.156 193 F HN 0.259 nan 8.300 nan 0.000 0.463 194 L N 2.135 123.543 121.223 0.308 0.000 2.317 194 L HA 0.674 5.015 4.340 0.002 0.000 0.281 194 L C -0.244 176.825 176.870 0.331 0.000 1.024 194 L CA -0.511 54.523 54.840 0.323 0.000 0.810 194 L CB 1.879 44.115 42.059 0.295 0.000 1.240 194 L HN 0.591 nan 8.230 nan 0.000 0.427 195 S N 1.124 117.042 115.700 0.364 0.000 2.541 195 S HA 0.924 5.396 4.470 0.002 0.000 0.271 195 S C -0.798 173.974 174.600 0.287 0.000 1.133 195 S CA -0.281 58.129 58.200 0.350 0.000 0.876 195 S CB 2.020 65.488 63.200 0.447 0.000 1.105 195 S HN 0.877 nan 8.310 nan 0.000 0.470 196 G N 2.291 111.185 108.800 0.157 0.000 2.632 196 G HA2 0.508 4.470 3.960 0.002 0.000 0.292 196 G HA3 0.508 4.470 3.960 0.002 0.000 0.292 196 G C -2.085 172.792 174.900 -0.039 0.000 1.465 196 G CA -0.697 44.323 45.100 -0.134 0.000 0.824 196 G HN 0.735 nan 8.290 nan 0.000 0.509 197 D N -0.353 120.005 120.400 -0.070 0.000 2.268 197 D HA 0.698 5.340 4.640 0.002 0.000 0.249 197 D C 0.851 177.075 176.300 -0.126 0.000 1.008 197 D CA 0.365 54.321 54.000 -0.073 0.000 0.939 197 D CB 1.668 42.452 40.800 -0.027 0.000 1.170 197 D HN 1.025 nan 8.370 nan 0.000 0.468 198 S N 1.403 117.039 115.700 -0.107 0.000 3.938 198 S HA -0.353 4.118 4.470 0.002 0.000 0.624 198 S C 1.642 175.993 174.600 -0.416 0.000 2.186 198 S CA 2.850 60.930 58.200 -0.199 0.000 4.144 198 S CB -1.853 61.262 63.200 -0.142 0.000 0.230 198 S HN 1.242 nan 8.310 nan 0.000 0.755 199 S N 1.279 116.589 115.700 -0.651 0.000 2.402 199 S HA -0.009 4.462 4.470 0.002 0.000 0.233 199 S C 2.158 176.237 174.600 -0.869 0.000 1.030 199 S CA 2.013 59.502 58.200 -1.184 0.000 1.003 199 S CB -1.669 60.344 63.200 -1.979 0.000 0.813 199 S HN 1.678 nan 8.310 nan 0.000 0.477 200 G N 1.230 109.671 108.800 -0.597 0.000 2.422 200 G HA2 0.141 4.103 3.960 0.002 0.000 0.218 200 G HA3 0.141 4.103 3.960 0.002 0.000 0.218 200 G C 1.370 176.077 174.900 -0.321 0.000 1.140 200 G CA 0.551 45.368 45.100 -0.471 0.000 0.775 200 G HN 0.659 nan 8.290 nan 0.000 0.545 201 G N 0.836 109.468 108.800 -0.281 0.000 2.402 201 G HA2 -0.261 3.700 3.960 0.002 0.000 0.216 201 G HA3 -0.261 3.700 3.960 0.002 0.000 0.216 201 G C 1.711 176.486 174.900 -0.209 0.000 1.162 201 G CA 1.063 46.054 45.100 -0.182 0.000 0.777 201 G HN 0.461 nan 8.290 nan 0.000 0.539 202 N N 1.002 119.496 118.700 -0.343 0.000 2.120 202 N HA -0.090 4.651 4.740 0.002 0.000 0.188 202 N C 2.321 177.906 175.510 0.125 0.000 1.024 202 N CA 1.145 54.085 53.050 -0.183 0.000 0.852 202 N CB -0.237 38.208 38.487 -0.070 0.000 1.003 202 N HN 0.377 nan 8.380 nan 0.000 0.424 203 I N 1.342 121.883 120.570 -0.048 0.000 2.163 203 I HA -0.260 3.912 4.170 0.002 0.000 0.243 203 I C 2.554 178.475 176.117 -0.328 0.000 1.085 203 I CA 1.301 62.501 61.300 -0.166 0.000 1.347 203 I CB -0.391 37.198 38.000 -0.684 0.000 1.044 203 I HN 0.143 nan 8.210 nan 0.000 0.408 204 A N 0.101 122.746 122.820 -0.292 0.000 1.908 204 A HA -0.332 3.989 4.320 0.002 0.000 0.218 204 A C 2.180 179.790 177.584 0.043 0.000 1.181 204 A CA 2.341 54.332 52.037 -0.076 0.000 0.627 204 A CB -1.069 18.010 19.000 0.132 0.000 0.818 204 A HN 0.600 nan 8.150 nan 0.000 0.445 205 H N -0.753 118.331 119.070 0.023 0.000 2.290 205 H HA -0.191 4.367 4.556 0.002 0.000 0.298 205 H C 2.023 177.331 175.328 -0.034 0.000 1.087 205 H CA 2.358 58.470 56.048 0.107 0.000 1.291 205 H CB -0.360 29.468 29.762 0.108 0.000 1.369 205 H HN 0.613 nan 8.280 nan 0.000 0.492 206 H N -0.778 118.127 119.070 -0.274 0.000 2.389 206 H HA -0.063 4.494 4.556 0.002 0.000 0.299 206 H C 2.582 177.712 175.328 -0.330 0.000 1.081 206 H CA 1.358 57.117 56.048 -0.482 0.000 1.345 206 H CB -0.118 29.112 29.762 -0.888 0.000 1.393 206 H HN 0.289 nan 8.280 nan 0.000 0.520 207 V N 1.232 121.080 119.914 -0.111 0.000 2.343 207 V HA -0.231 3.890 4.120 0.002 0.000 0.247 207 V C 2.845 178.975 176.094 0.059 0.000 1.051 207 V CA 1.487 63.803 62.300 0.027 0.000 1.036 207 V CB -0.963 30.908 31.823 0.079 0.000 0.654 207 V HN 0.444 nan 8.190 nan 0.000 0.451 208 A N -0.258 122.568 122.820 0.011 0.000 1.902 208 A HA -0.160 4.162 4.320 0.002 0.000 0.217 208 A C 2.406 180.036 177.584 0.076 0.000 1.181 208 A CA 2.089 54.116 52.037 -0.016 0.000 0.623 208 A CB -0.659 18.249 19.000 -0.154 0.000 0.818 208 A HN 0.332 nan 8.150 nan 0.000 0.443 209 V N -0.045 119.910 119.914 0.069 0.000 2.261 209 V HA -0.261 3.861 4.120 0.002 0.000 0.246 209 V C 2.666 178.722 176.094 -0.063 0.000 1.047 209 V CA 2.355 64.663 62.300 0.014 0.000 1.015 209 V CB -0.764 30.920 31.823 -0.232 0.000 0.642 209 V HN 0.698 nan 8.190 nan 0.000 0.446 210 R N 0.141 120.538 120.500 -0.172 0.000 2.096 210 R HA -0.154 4.188 4.340 0.002 0.000 0.235 210 R C 2.236 178.353 176.300 -0.304 0.000 1.127 210 R CA 1.608 57.494 56.100 -0.357 0.000 0.968 210 R CB -0.434 29.471 30.300 -0.659 0.000 0.861 210 R HN 0.494 nan 8.270 nan 0.000 0.440 211 A N 0.703 123.506 122.820 -0.027 0.000 1.902 211 A HA -0.095 4.226 4.320 0.002 0.000 0.217 211 A C 2.363 180.012 177.584 0.108 0.000 1.181 211 A CA 1.605 53.774 52.037 0.221 0.000 0.623 211 A CB -0.817 18.351 19.000 0.280 0.000 0.818 211 A HN 0.538 nan 8.150 nan 0.000 0.443 212 A N 0.029 122.889 122.820 0.067 0.000 1.865 212 A HA -0.235 4.087 4.320 0.002 0.000 0.217 212 A C 1.840 179.453 177.584 0.048 0.000 1.191 212 A CA 1.987 54.070 52.037 0.076 0.000 0.623 212 A CB -0.776 18.316 19.000 0.152 0.000 0.826 212 A HN 0.436 nan 8.150 nan 0.000 0.444 213 D N -0.655 119.748 120.400 0.006 0.000 2.158 213 D HA -0.081 4.560 4.640 0.002 0.000 0.197 213 D C 1.656 177.955 176.300 -0.003 0.000 0.995 213 D CA 1.514 55.503 54.000 -0.018 0.000 0.846 213 D CB -0.135 40.620 40.800 -0.075 0.000 0.941 213 D HN 0.471 nan 8.370 nan 0.000 0.456 214 E N -1.264 118.945 120.200 0.014 0.000 2.474 214 E HA 0.320 4.671 4.350 0.002 0.000 0.195 214 E C 1.220 177.882 176.600 0.102 0.000 1.039 214 E CA 0.388 56.830 56.400 0.071 0.000 0.881 214 E CB 0.427 30.214 29.700 0.145 0.000 0.970 214 E HN 0.458 nan 8.360 nan 0.000 0.486 215 G N 0.923 109.771 108.800 0.080 0.000 2.272 215 G HA2 -0.273 3.688 3.960 0.002 0.000 0.280 215 G HA3 -0.273 3.688 3.960 0.002 0.000 0.280 215 G C 0.206 175.153 174.900 0.077 0.000 1.067 215 G CA 0.408 45.548 45.100 0.067 0.000 0.902 215 G HN 0.428 nan 8.290 nan 0.000 0.500 216 V N 0.046 120.029 119.914 0.114 0.000 2.394 216 V HA 0.587 4.708 4.120 0.002 0.000 0.282 216 V C 0.641 176.762 176.094 0.045 0.000 1.031 216 V CA -0.495 61.863 62.300 0.097 0.000 0.881 216 V CB 1.673 33.607 31.823 0.185 0.000 0.982 216 V HN 0.413 nan 8.190 nan 0.000 0.451 217 K N 4.773 125.168 120.400 -0.007 0.000 2.285 217 K HA 0.461 4.783 4.320 0.002 0.000 0.286 217 K C -0.746 175.795 176.600 -0.099 0.000 1.072 217 K CA -0.323 55.931 56.287 -0.055 0.000 0.913 217 K CB 0.855 33.313 32.500 -0.070 0.000 1.067 217 K HN 0.555 nan 8.250 nan 0.000 0.479 218 V N 5.717 125.552 119.914 -0.131 0.000 2.370 218 V HA 0.172 4.294 4.120 0.002 0.000 0.279 218 V C 1.560 177.464 176.094 -0.317 0.000 1.029 218 V CA -0.821 61.358 62.300 -0.203 0.000 0.870 218 V CB 0.896 32.619 31.823 -0.167 0.000 0.984 218 V HN 1.101 nan 8.190 nan 0.000 0.451 219 C N 3.421 122.411 119.300 -0.518 0.000 2.413 219 C HA 0.271 4.732 4.460 0.002 0.000 0.276 219 C C 1.322 175.949 174.990 -0.604 0.000 1.248 219 C CA 0.849 59.443 59.018 -0.707 0.000 1.742 219 C CB -0.994 25.963 27.740 -1.305 0.000 2.017 219 C HN 1.064 nan 8.230 nan 0.000 0.481 220 G N -0.429 108.046 108.800 -0.542 0.000 2.655 220 G HA2 0.414 4.375 3.960 0.002 0.000 0.296 220 G HA3 0.414 4.375 3.960 0.002 0.000 0.296 220 G C -1.932 173.177 174.900 0.349 0.000 1.485 220 G CA -0.531 44.639 45.100 0.116 0.000 0.869 220 G HN 0.111 nan 8.290 nan 0.000 0.540 221 N N 0.162 119.059 118.700 0.328 0.000 2.421 221 N HA 0.537 5.278 4.740 0.002 0.000 0.285 221 N C -0.451 175.181 175.510 0.202 0.000 1.027 221 N CA -0.383 52.818 53.050 0.250 0.000 0.918 221 N CB 1.942 40.531 38.487 0.169 0.000 1.152 221 N HN 0.405 nan 8.380 nan 0.000 0.485 222 I N 3.066 123.742 120.570 0.177 0.000 2.371 222 I HA 0.276 4.447 4.170 0.002 0.000 0.282 222 I C -0.415 175.747 176.117 0.074 0.000 1.031 222 I CA -0.443 60.873 61.300 0.027 0.000 1.180 222 I CB 0.730 38.726 38.000 -0.007 0.000 1.336 222 I HN 0.174 nan 8.210 nan 0.000 0.467 223 L N 7.177 128.434 121.223 0.056 0.000 2.282 223 L HA 0.547 4.889 4.340 0.002 0.000 0.288 223 L C -0.715 176.167 176.870 0.020 0.000 1.033 223 L CA -0.721 54.157 54.840 0.063 0.000 0.807 223 L CB 1.480 43.609 42.059 0.117 0.000 1.209 223 L HN 0.468 nan 8.230 nan 0.000 0.423 224 L N 4.555 125.754 121.223 -0.038 0.000 2.318 224 L HA 0.393 4.734 4.340 0.002 0.000 0.277 224 L C 0.046 176.895 176.870 -0.035 0.000 1.008 224 L CA -0.408 54.363 54.840 -0.114 0.000 0.846 224 L CB 0.981 42.751 42.059 -0.481 0.000 1.220 224 L HN 0.535 nan 8.230 nan 0.000 0.423 225 N N 1.778 120.535 118.700 0.095 0.000 2.714 225 N HA -0.202 4.539 4.740 0.002 0.000 0.252 225 N C 0.177 175.693 175.510 0.010 0.000 1.014 225 N CA 0.979 54.100 53.050 0.120 0.000 0.735 225 N CB -0.531 38.086 38.487 0.216 0.000 0.924 225 N HN 0.787 nan 8.380 nan 0.000 0.540 226 A N 0.254 123.048 122.820 -0.043 0.000 2.565 226 A HA 0.172 4.493 4.320 0.002 0.000 0.237 226 A C 0.981 178.336 177.584 -0.382 0.000 1.053 226 A CA 0.126 52.012 52.037 -0.251 0.000 0.755 226 A CB 0.253 19.093 19.000 -0.266 0.000 0.980 226 A HN 0.468 nan 8.150 nan 0.000 0.506 227 M N 3.352 122.631 119.600 -0.534 0.000 2.077 227 M HA 0.598 5.079 4.480 0.002 0.000 0.348 227 M C -1.750 174.392 176.300 -0.264 0.000 1.252 227 M CA 0.201 55.337 55.300 -0.274 0.000 1.096 227 M CB -0.358 32.065 32.600 -0.296 0.000 1.568 227 M HN 0.603 nan 8.290 nan 0.000 0.456 228 F N 2.295 122.504 119.950 0.432 0.000 2.603 228 F HA 0.896 5.424 4.527 0.002 0.000 0.317 228 F C 0.476 176.482 175.800 0.344 0.000 1.066 228 F CA -0.675 57.548 58.000 0.372 0.000 0.941 228 F CB 2.312 41.376 39.000 0.107 0.000 1.291 228 F HN 0.612 nan 8.300 nan 0.000 0.472 229 G N -0.562 108.342 108.800 0.174 0.000 2.782 229 G HA2 0.713 4.674 3.960 0.002 0.000 0.304 229 G HA3 0.713 4.674 3.960 0.002 0.000 0.304 229 G C -1.309 173.506 174.900 -0.143 0.000 1.315 229 G CA -0.419 44.656 45.100 -0.042 0.000 0.791 229 G HN 1.074 nan 8.290 nan 0.000 0.519 230 G N -2.392 106.319 108.800 -0.149 0.000 2.451 230 G HA2 0.557 4.519 3.960 0.002 0.000 0.292 230 G HA3 0.557 4.519 3.960 0.002 0.000 0.292 230 G C 0.715 175.573 174.900 -0.070 0.000 1.427 230 G CA 1.169 46.203 45.100 -0.111 0.000 0.792 230 G HN 1.382 nan 8.290 nan 0.000 0.498 231 T N -1.739 112.784 114.554 -0.052 0.000 2.867 231 T HA 0.083 4.434 4.350 0.002 0.000 0.268 231 T C 0.698 175.401 174.700 0.006 0.000 1.057 231 T CA 1.258 63.344 62.100 -0.023 0.000 1.136 231 T CB -0.036 68.818 68.868 -0.023 0.000 0.874 231 T HN 0.365 nan 8.240 nan 0.000 0.466 232 E N 1.362 121.568 120.200 0.010 0.000 2.280 232 E HA 0.415 4.766 4.350 0.002 0.000 0.264 232 E C 0.003 176.629 176.600 0.043 0.000 1.064 232 E CA -0.613 55.803 56.400 0.026 0.000 0.900 232 E CB 0.737 30.450 29.700 0.022 0.000 1.123 232 E HN 0.239 nan 8.360 nan 0.000 0.418 233 R N 0.667 121.198 120.500 0.052 0.000 2.404 233 R HA 0.279 4.620 4.340 0.002 0.000 0.291 233 R C 0.378 176.716 176.300 0.063 0.000 1.025 233 R CA -0.366 55.775 56.100 0.068 0.000 0.991 233 R CB 0.439 30.782 30.300 0.071 0.000 1.053 233 R HN 0.625 nan 8.270 nan 0.000 0.479 234 T N -2.237 112.363 114.554 0.076 0.000 2.847 234 T HA 0.093 4.444 4.350 0.002 0.000 0.279 234 T C 1.196 175.938 174.700 0.070 0.000 0.984 234 T CA -0.720 61.422 62.100 0.071 0.000 0.988 234 T CB 1.422 70.340 68.868 0.083 0.000 1.040 234 T HN 0.517 nan 8.240 nan 0.000 0.528 235 E N 0.585 120.822 120.200 0.062 0.000 2.085 235 E HA -0.191 4.160 4.350 0.002 0.000 0.194 235 E C 2.252 178.894 176.600 0.070 0.000 0.994 235 E CA 1.988 58.423 56.400 0.059 0.000 0.801 235 E CB -0.510 29.220 29.700 0.050 0.000 0.743 235 E HN 0.827 nan 8.360 nan 0.000 0.453 236 S N 0.195 115.942 115.700 0.078 0.000 2.382 236 S HA -0.140 4.331 4.470 0.002 0.000 0.228 236 S C 1.880 176.543 174.600 0.105 0.000 1.027 236 S CA 1.161 59.415 58.200 0.090 0.000 0.991 236 S CB -0.324 62.932 63.200 0.093 0.000 0.823 236 S HN 0.275 nan 8.310 nan 0.000 0.469 237 E N 1.428 121.694 120.200 0.110 0.000 2.051 237 E HA -0.106 4.245 4.350 0.002 0.000 0.192 237 E C 2.556 179.220 176.600 0.108 0.000 0.991 237 E CA 1.207 57.681 56.400 0.122 0.000 0.799 237 E CB -0.129 29.648 29.700 0.128 0.000 0.748 237 E HN 0.565 nan 8.360 nan 0.000 0.449 238 R N 0.347 120.901 120.500 0.090 0.000 2.075 238 R HA -0.067 4.274 4.340 0.002 0.000 0.232 238 R C 2.489 178.833 176.300 0.074 0.000 1.126 238 R CA 1.058 57.204 56.100 0.077 0.000 0.963 238 R CB -0.276 30.062 30.300 0.064 0.000 0.858 238 R HN 0.042 nan 8.270 nan 0.000 0.435 239 R N 1.075 121.621 120.500 0.077 0.000 2.075 239 R HA -0.061 4.280 4.340 0.002 0.000 0.232 239 R C 1.739 178.094 176.300 0.092 0.000 1.126 239 R CA 1.291 57.437 56.100 0.077 0.000 0.963 239 R CB -0.029 30.317 30.300 0.076 0.000 0.858 239 R HN 0.174 nan 8.270 nan 0.000 0.435 240 L N 0.559 121.850 121.223 0.113 0.000 2.585 240 L HA 0.120 4.461 4.340 0.002 0.000 0.226 240 L C 0.125 177.071 176.870 0.127 0.000 1.113 240 L CA -0.464 54.464 54.840 0.147 0.000 0.876 240 L CB 0.064 42.233 42.059 0.182 0.000 1.072 240 L HN 0.146 nan 8.230 nan 0.000 0.468 241 D N 1.138 121.602 120.400 0.106 0.000 2.581 241 D HA 0.086 4.727 4.640 0.002 0.000 0.238 241 D C 1.383 177.722 176.300 0.065 0.000 1.145 241 D CA 1.445 55.504 54.000 0.099 0.000 0.866 241 D CB 0.701 41.557 40.800 0.093 0.000 1.151 241 D HN 0.319 nan 8.370 nan 0.000 0.500 242 G N 4.302 113.141 108.800 0.065 0.000 2.212 242 G HA2 -0.367 3.595 3.960 0.002 0.000 0.266 242 G HA3 -0.367 3.595 3.960 0.002 0.000 0.266 242 G C 1.299 176.161 174.900 -0.063 0.000 0.978 242 G CA 0.698 45.811 45.100 0.022 0.000 0.632 242 G HN 0.580 nan 8.290 nan 0.000 0.537 243 K N -1.029 119.310 120.400 -0.102 0.000 2.186 243 K HA 0.133 4.455 4.320 0.002 0.000 0.202 243 K C 0.177 176.319 176.600 -0.763 0.000 1.052 243 K CA 0.997 57.067 56.287 -0.362 0.000 0.965 243 K CB 0.240 32.576 32.500 -0.273 0.000 0.746 243 K HN 0.509 nan 8.250 nan 0.000 0.457 244 Y N -0.014 120.194 120.300 -0.153 0.000 2.535 244 Y HA 0.166 4.717 4.550 0.002 0.000 0.351 244 Y C -0.240 175.465 175.900 -0.326 0.000 1.050 244 Y CA -0.791 57.067 58.100 -0.405 0.000 1.168 244 Y CB -0.052 38.284 38.460 -0.206 0.000 1.116 244 Y HN 0.035 nan 8.280 nan 0.000 0.654 245 F N -2.484 117.517 119.950 0.085 0.000 2.547 245 F HA -0.353 4.176 4.527 0.003 0.000 0.660 245 F C 0.248 176.079 175.800 0.050 0.000 0.492 245 F CA 0.483 58.494 58.000 0.018 0.000 0.849 245 F CB -1.137 37.853 39.000 -0.017 0.000 1.694 245 F HN -0.026 nan 8.300 nan 0.000 0.262 246 V N 1.680 121.751 119.914 0.262 0.000 2.509 246 V HA 0.544 4.666 4.120 0.002 0.000 0.284 246 V C 0.454 176.654 176.094 0.177 0.000 1.047 246 V CA 0.221 62.652 62.300 0.219 0.000 0.952 246 V CB 1.512 33.468 31.823 0.221 0.000 0.988 246 V HN 0.351 nan 8.190 nan 0.000 0.469 247 T N 1.822 116.484 114.554 0.180 0.000 2.912 247 T HA 0.594 4.946 4.350 0.002 0.000 0.288 247 T C 0.795 175.608 174.700 0.187 0.000 1.030 247 T CA -0.751 61.444 62.100 0.158 0.000 1.020 247 T CB 1.505 70.453 68.868 0.133 0.000 1.056 247 T HN 0.274 nan 8.240 nan 0.000 0.480 248 L N 0.835 122.160 121.223 0.171 0.000 2.141 248 L HA -0.081 4.260 4.340 0.002 0.000 0.209 248 L C 3.206 180.198 176.870 0.203 0.000 1.094 248 L CA 1.093 56.048 54.840 0.193 0.000 0.763 248 L CB -0.486 41.670 42.059 0.160 0.000 0.908 248 L HN 0.812 nan 8.230 nan 0.000 0.437 249 Q N 0.406 120.308 119.800 0.170 0.000 2.077 249 Q HA -0.299 4.042 4.340 0.002 0.000 0.206 249 Q C 1.809 177.935 176.000 0.209 0.000 0.989 249 Q CA 2.501 58.406 55.803 0.169 0.000 0.853 249 Q CB -0.154 28.660 28.738 0.126 0.000 0.907 249 Q HN 0.743 nan 8.270 nan 0.000 0.418 250 D N -0.647 119.878 120.400 0.208 0.000 2.149 250 D HA -0.164 4.478 4.640 0.002 0.000 0.201 250 D C 1.736 178.271 176.300 0.390 0.000 0.972 250 D CA 0.710 54.855 54.000 0.243 0.000 0.835 250 D CB -0.136 40.835 40.800 0.286 0.000 0.966 250 D HN -0.019 nan 8.370 nan 0.000 0.476 251 R N 0.800 121.529 120.500 0.381 0.000 2.094 251 R HA -0.129 4.212 4.340 0.002 0.000 0.239 251 R C 1.711 178.278 176.300 0.445 0.000 1.137 251 R CA 1.599 57.942 56.100 0.405 0.000 0.943 251 R CB -1.090 29.437 30.300 0.379 0.000 0.850 251 R HN 0.387 nan 8.270 nan 0.000 0.433 252 D N -0.619 120.020 120.400 0.398 0.000 2.123 252 D HA -0.192 4.450 4.640 0.002 0.000 0.196 252 D C 1.716 178.194 176.300 0.297 0.000 0.992 252 D CA 0.855 55.071 54.000 0.360 0.000 0.833 252 D CB -0.444 40.507 40.800 0.252 0.000 0.954 252 D HN 0.299 nan 8.370 nan 0.000 0.455 253 W N 0.390 121.720 121.300 0.051 0.000 2.355 253 W HA -0.242 4.419 4.660 0.002 0.000 0.309 253 W C 2.075 178.514 176.519 -0.134 0.000 1.206 253 W CA 1.441 58.728 57.345 -0.097 0.000 1.284 253 W CB -0.514 28.794 29.460 -0.253 0.000 1.145 253 W HN 0.025 nan 8.180 nan 0.000 0.502 254 Y N -1.642 118.903 120.300 0.408 0.000 2.200 254 Y HA -0.230 4.321 4.550 0.002 0.000 0.290 254 Y C 2.219 178.124 175.900 0.009 0.000 1.137 254 Y CA 1.735 59.948 58.100 0.189 0.000 1.163 254 Y CB -1.179 37.333 38.460 0.087 0.000 0.988 254 Y HN -0.073 nan 8.280 nan 0.000 0.518 255 W N 0.563 122.023 121.300 0.267 0.000 2.355 255 W HA -0.212 4.449 4.660 0.002 0.000 0.309 255 W C 2.570 179.069 176.519 -0.032 0.000 1.206 255 W CA 1.313 58.736 57.345 0.129 0.000 1.284 255 W CB -0.287 29.247 29.460 0.124 0.000 1.145 255 W HN -0.098 nan 8.180 nan 0.000 0.502 256 K N 0.429 120.908 120.400 0.133 0.000 2.103 256 K HA -0.197 4.124 4.320 0.002 0.000 0.207 256 K C 2.090 178.555 176.600 -0.226 0.000 1.048 256 K CA 1.625 57.855 56.287 -0.095 0.000 0.930 256 K CB -0.338 32.047 32.500 -0.191 0.000 0.716 256 K HN 0.100 nan 8.250 nan 0.000 0.444 257 A N -0.335 122.295 122.820 -0.317 0.000 1.968 257 A HA -0.149 4.172 4.320 0.002 0.000 0.217 257 A C 1.964 179.480 177.584 -0.113 0.000 1.169 257 A CA 1.162 53.001 52.037 -0.331 0.000 0.638 257 A CB -0.565 18.166 19.000 -0.447 0.000 0.812 257 A HN 0.548 nan 8.150 nan 0.000 0.446 258 Y N -0.044 120.147 120.300 -0.182 0.000 2.301 258 Y HA 0.342 4.893 4.550 0.002 0.000 0.295 258 Y C 0.716 176.468 175.900 -0.247 0.000 1.119 258 Y CA -0.257 57.684 58.100 -0.266 0.000 1.162 258 Y CB -0.143 37.966 38.460 -0.586 0.000 1.046 258 Y HN 0.118 nan 8.280 nan 0.000 0.538 259 L N 2.394 123.439 121.223 -0.297 0.000 2.464 259 L HA 0.190 4.531 4.340 0.002 0.000 0.264 259 L C -1.981 174.649 176.870 -0.399 0.000 1.199 259 L CA -1.965 52.600 54.840 -0.459 0.000 0.818 259 L CB -0.022 41.864 42.059 -0.289 0.000 1.102 259 L HN 0.018 nan 8.230 nan 0.000 0.473 260 P HA -0.037 nan 4.420 nan 0.000 0.266 260 P C 0.070 177.256 177.300 -0.191 0.000 1.193 260 P CA 0.158 63.102 63.100 -0.260 0.000 0.770 260 P CB 0.488 32.053 31.700 -0.225 0.000 0.836 261 E N 1.237 121.354 120.200 -0.138 0.000 2.209 261 E HA -0.205 4.146 4.350 0.002 0.000 0.196 261 E C 0.969 177.515 176.600 -0.090 0.000 0.993 261 E CA 1.344 57.677 56.400 -0.112 0.000 0.819 261 E CB -0.144 29.501 29.700 -0.091 0.000 0.745 261 E HN 0.602 nan 8.360 nan 0.000 0.477 262 D N -0.379 119.974 120.400 -0.079 0.000 2.328 262 D HA 0.083 4.725 4.640 0.002 0.000 0.221 262 D C 0.229 176.495 176.300 -0.056 0.000 1.072 262 D CA -0.026 53.939 54.000 -0.057 0.000 0.850 262 D CB 0.068 40.843 40.800 -0.042 0.000 0.922 262 D HN 0.033 nan 8.370 nan 0.000 0.516 263 A N 0.553 123.323 122.820 -0.082 0.000 2.256 263 A HA 0.590 4.911 4.320 0.002 0.000 0.318 263 A C -0.167 177.376 177.584 -0.067 0.000 1.103 263 A CA -0.465 51.530 52.037 -0.071 0.000 0.860 263 A CB 0.977 19.892 19.000 -0.141 0.000 1.182 263 A HN 0.274 nan 8.150 nan 0.000 0.501 264 D N -1.421 118.950 120.400 -0.048 0.000 2.727 264 D HA 0.320 4.961 4.640 0.002 0.000 0.264 264 D C 0.318 176.569 176.300 -0.082 0.000 1.101 264 D CA -0.718 53.249 54.000 -0.055 0.000 1.122 264 D CB 0.489 41.265 40.800 -0.041 0.000 1.390 264 D HN 0.329 nan 8.370 nan 0.000 0.606 265 R N -0.797 119.636 120.500 -0.111 0.000 2.339 265 R HA 0.042 4.383 4.340 0.002 0.000 0.199 265 R C -0.118 176.061 176.300 -0.201 0.000 1.018 265 R CA 0.461 56.423 56.100 -0.231 0.000 1.036 265 R CB -0.063 30.086 30.300 -0.251 0.000 0.899 265 R HN 0.398 nan 8.270 nan 0.000 0.473 266 D N -0.463 119.871 120.400 -0.110 0.000 2.328 266 D HA -0.045 4.597 4.640 0.002 0.000 0.221 266 D C 0.269 176.522 176.300 -0.079 0.000 1.072 266 D CA 0.253 54.199 54.000 -0.090 0.000 0.850 266 D CB -0.105 40.655 40.800 -0.067 0.000 0.922 266 D HN 0.179 nan 8.370 nan 0.000 0.516 267 H N 2.316 121.278 119.070 -0.179 0.000 3.001 267 H HA -0.025 4.532 4.556 0.002 0.000 0.334 267 H C -1.385 173.844 175.328 -0.166 0.000 1.034 267 H CA -0.699 55.230 56.048 -0.199 0.000 1.420 267 H CB 1.544 31.142 29.762 -0.272 0.000 1.405 267 H HN -0.085 nan 8.280 nan 0.000 0.593 268 P HA -0.145 nan 4.420 nan 0.000 0.221 268 P C 1.052 178.447 177.300 0.158 0.000 1.145 268 P CA 1.570 64.617 63.100 -0.089 0.000 0.795 268 P CB 0.001 31.601 31.700 -0.167 0.000 0.775 269 A N -0.541 122.456 122.820 0.293 0.000 1.933 269 A HA -0.193 4.129 4.320 0.002 0.000 0.218 269 A C 2.573 180.445 177.584 0.480 0.000 1.175 269 A CA 1.824 54.081 52.037 0.366 0.000 0.628 269 A CB -1.693 17.511 19.000 0.340 0.000 0.814 269 A HN 0.356 nan 8.150 nan 0.000 0.444 270 C N -1.060 118.336 119.300 0.159 0.000 2.538 270 C HA 0.192 4.653 4.460 0.002 0.000 0.281 270 C C 1.036 175.997 174.990 -0.047 0.000 1.320 270 C CA 0.919 59.776 59.018 -0.269 0.000 1.714 270 C CB -0.766 26.483 27.740 -0.819 0.000 2.095 270 C HN 0.547 nan 8.230 nan 0.000 0.497 271 N N 0.389 119.068 118.700 -0.036 0.000 2.904 271 N HA 0.338 5.079 4.740 0.002 0.000 0.257 271 N C -1.870 173.598 175.510 -0.071 0.000 1.363 271 N CA -1.775 51.250 53.050 -0.041 0.000 0.856 271 N CB 0.971 39.410 38.487 -0.081 0.000 1.166 271 N HN 0.358 nan 8.380 nan 0.000 0.499 272 P HA 0.010 nan 4.420 nan 0.000 0.223 272 P C 0.175 177.151 177.300 -0.540 0.000 1.151 272 P CA 0.813 63.711 63.100 -0.336 0.000 0.787 272 P CB 0.044 31.427 31.700 -0.528 0.000 0.788 273 F N -0.492 119.400 119.950 -0.096 0.000 2.708 273 F HA 0.438 4.966 4.527 0.002 0.000 0.300 273 F C 1.679 177.432 175.800 -0.077 0.000 1.118 273 F CA -0.684 57.257 58.000 -0.099 0.000 1.307 273 F CB -0.122 38.794 39.000 -0.140 0.000 0.986 273 F HN -0.145 nan 8.300 nan 0.000 0.522 274 G N 0.252 109.076 108.800 0.040 0.000 2.583 274 G HA2 0.295 4.257 3.960 0.002 0.000 0.280 274 G HA3 0.295 4.257 3.960 0.002 0.000 0.280 274 G C -1.500 173.396 174.900 -0.007 0.000 1.376 274 G CA -1.114 43.995 45.100 0.014 0.000 1.043 274 G HN -0.122 nan 8.290 nan 0.000 0.538 275 P HA -0.122 nan 4.420 nan 0.000 0.218 275 P C 0.971 178.247 177.300 -0.041 0.000 1.150 275 P CA 1.263 64.346 63.100 -0.028 0.000 0.841 275 P CB 0.230 31.911 31.700 -0.033 0.000 0.784 276 N N -2.177 116.487 118.700 -0.061 0.000 2.177 276 N HA 0.116 4.858 4.740 0.002 0.000 0.218 276 N C 1.057 176.511 175.510 -0.093 0.000 1.182 276 N CA 0.203 53.200 53.050 -0.088 0.000 0.882 276 N CB 0.567 38.975 38.487 -0.132 0.000 1.052 276 N HN 0.097 nan 8.380 nan 0.000 0.519 277 G N 0.631 109.392 108.800 -0.066 0.000 2.514 277 G HA2 0.298 4.260 3.960 0.002 0.000 0.245 277 G HA3 0.298 4.260 3.960 0.002 0.000 0.245 277 G C -0.093 174.781 174.900 -0.043 0.000 1.488 277 G CA -0.184 44.873 45.100 -0.072 0.000 1.063 277 G HN 0.204 nan 8.290 nan 0.000 0.557 278 R N -0.934 119.550 120.500 -0.026 0.000 2.563 278 R HA 0.240 4.581 4.340 0.002 0.000 0.262 278 R C -1.118 175.231 176.300 0.080 0.000 1.128 278 R CA -0.794 55.307 56.100 0.002 0.000 0.969 278 R CB 1.187 31.467 30.300 -0.033 0.000 1.251 278 R HN 0.404 nan 8.270 nan 0.000 0.442 279 R N 4.084 124.639 120.500 0.092 0.000 2.410 279 R HA 0.309 4.651 4.340 0.002 0.000 0.288 279 R C 0.580 176.936 176.300 0.093 0.000 1.051 279 R CA -0.540 55.637 56.100 0.128 0.000 1.021 279 R CB 0.560 30.890 30.300 0.049 0.000 1.032 279 R HN 0.641 nan 8.270 nan 0.000 0.481 280 L N 0.927 122.226 121.223 0.126 0.000 2.857 280 L HA 0.291 4.632 4.340 0.002 0.000 0.249 280 L C 1.102 178.119 176.870 0.245 0.000 1.172 280 L CA -0.264 54.646 54.840 0.116 0.000 0.980 280 L CB 0.524 42.569 42.059 -0.023 0.000 1.299 280 L HN 0.638 nan 8.230 nan 0.000 0.535 281 G N -0.068 108.782 108.800 0.083 0.000 2.299 281 G HA2 0.355 4.317 3.960 0.002 0.000 0.256 281 G HA3 0.355 4.317 3.960 0.002 0.000 0.256 281 G C 1.020 175.938 174.900 0.030 0.000 1.259 281 G CA 0.650 45.734 45.100 -0.026 0.000 0.943 281 G HN 0.410 nan 8.290 nan 0.000 0.479 282 G N 1.060 109.890 108.800 0.050 0.000 2.130 282 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 282 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 282 G C 0.063 175.026 174.900 0.106 0.000 0.999 282 G CA 0.086 45.224 45.100 0.063 0.000 0.686 282 G HN 0.782 nan 8.290 nan 0.000 0.515 283 L N 0.425 121.765 121.223 0.194 0.000 2.362 283 L HA 0.504 4.846 4.340 0.002 0.000 0.271 283 L C -1.784 175.228 176.870 0.237 0.000 1.002 283 L CA -2.370 52.575 54.840 0.176 0.000 0.818 283 L CB 2.294 44.436 42.059 0.137 0.000 1.298 283 L HN -0.102 nan 8.230 nan 0.000 0.420 284 P HA 0.023 nan 4.420 nan 0.000 0.231 284 P C -0.474 176.899 177.300 0.121 0.000 1.756 284 P CA 0.068 63.249 63.100 0.134 0.000 0.990 284 P CB -0.563 31.181 31.700 0.072 0.000 1.973 285 F N 2.005 121.911 119.950 -0.074 0.000 2.443 285 F HA 0.403 4.931 4.527 0.002 0.000 0.353 285 F C 0.876 176.614 175.800 -0.103 0.000 1.101 285 F CA -0.553 57.322 58.000 -0.210 0.000 1.226 285 F CB 0.893 39.513 39.000 -0.634 0.000 1.140 285 F HN 0.229 nan 8.300 nan 0.000 0.557 286 A N 6.233 128.666 122.820 -0.644 0.000 2.583 286 A HA 0.040 4.362 4.320 0.002 0.000 0.231 286 A C 0.210 177.685 177.584 -0.181 0.000 1.065 286 A CA -0.212 51.567 52.037 -0.430 0.000 0.760 286 A CB -0.001 18.697 19.000 -0.504 0.000 1.001 286 A HN 0.830 nan 8.150 nan 0.000 0.509 287 K N 1.015 121.423 120.400 0.013 0.000 2.436 287 K HA 0.233 4.554 4.320 0.002 0.000 0.275 287 K C -0.251 176.564 176.600 0.358 0.000 0.999 287 K CA 0.387 56.822 56.287 0.246 0.000 0.980 287 K CB 0.382 33.017 32.500 0.226 0.000 0.919 287 K HN 0.610 nan 8.250 nan 0.000 0.484 288 S N 2.182 118.112 115.700 0.384 0.000 2.454 288 S HA 0.348 4.820 4.470 0.002 0.000 0.306 288 S C -1.042 173.597 174.600 0.064 0.000 1.100 288 S CA -0.811 57.546 58.200 0.263 0.000 1.087 288 S CB 1.053 64.440 63.200 0.312 0.000 1.019 288 S HN 0.361 nan 8.310 nan 0.000 0.480 289 L N 4.521 125.569 121.223 -0.292 0.000 2.294 289 L HA 0.619 4.960 4.340 0.002 0.000 0.283 289 L C -1.382 175.402 176.870 -0.144 0.000 1.015 289 L CA -0.263 54.306 54.840 -0.452 0.000 0.831 289 L CB 0.362 41.763 42.059 -1.097 0.000 1.217 289 L HN 0.629 nan 8.230 nan 0.000 0.420 290 I N 6.624 127.187 120.570 -0.012 0.000 2.354 290 I HA 0.373 4.544 4.170 0.002 0.000 0.286 290 I C -0.593 175.567 176.117 0.072 0.000 1.007 290 I CA -0.301 61.053 61.300 0.090 0.000 1.167 290 I CB 1.304 39.419 38.000 0.192 0.000 1.320 290 I HN 0.484 nan 8.210 nan 0.000 0.458 291 I N 7.192 127.809 120.570 0.079 0.000 2.321 291 I HA 0.364 4.535 4.170 0.002 0.000 0.291 291 I C -0.532 175.676 176.117 0.152 0.000 0.998 291 I CA -0.599 60.767 61.300 0.111 0.000 1.227 291 I CB 1.591 39.671 38.000 0.133 0.000 1.368 291 I HN 0.180 nan 8.210 nan 0.000 0.466 292 V N 4.830 124.817 119.914 0.122 0.000 2.443 292 V HA 0.297 4.419 4.120 0.002 0.000 0.293 292 V C 0.021 176.141 176.094 0.043 0.000 1.021 292 V CA -0.669 61.697 62.300 0.110 0.000 0.848 292 V CB 1.563 33.440 31.823 0.090 0.000 0.998 292 V HN 0.703 nan 8.190 nan 0.000 0.424 293 S N 3.454 119.214 115.700 0.100 0.000 2.488 293 S HA 0.248 4.720 4.470 0.002 0.000 0.278 293 S C 1.484 176.069 174.600 -0.024 0.000 1.259 293 S CA 0.274 58.471 58.200 -0.005 0.000 1.061 293 S CB 1.356 64.638 63.200 0.137 0.000 0.910 293 S HN 1.038 nan 8.310 nan 0.000 0.491 294 G N 2.752 111.487 108.800 -0.108 0.000 2.432 294 G HA2 -0.107 3.854 3.960 0.002 0.000 0.219 294 G HA3 -0.107 3.854 3.960 0.002 0.000 0.219 294 G C 0.770 175.633 174.900 -0.063 0.000 1.135 294 G CA 0.514 45.570 45.100 -0.073 0.000 0.767 294 G HN 0.670 nan 8.290 nan 0.000 0.550 295 L N 0.735 121.890 121.223 -0.113 0.000 2.685 295 L HA 0.240 4.581 4.340 0.002 0.000 0.233 295 L C 0.007 176.885 176.870 0.014 0.000 1.173 295 L CA -0.409 54.334 54.840 -0.162 0.000 0.961 295 L CB 0.281 41.999 42.059 -0.569 0.000 1.217 295 L HN 0.030 nan 8.230 nan 0.000 0.478 296 D N 1.341 121.786 120.400 0.075 0.000 2.280 296 D HA 0.086 4.728 4.640 0.002 0.000 0.243 296 D C 1.284 177.669 176.300 0.143 0.000 1.129 296 D CA -0.421 53.664 54.000 0.143 0.000 0.848 296 D CB 1.469 42.364 40.800 0.160 0.000 1.107 296 D HN 0.200 nan 8.370 nan 0.000 0.471 297 L N 2.338 123.661 121.223 0.166 0.000 2.447 297 L HA -0.037 4.304 4.340 0.002 0.000 0.225 297 L C 1.217 178.183 176.870 0.160 0.000 1.148 297 L CA 1.534 56.470 54.840 0.159 0.000 0.808 297 L CB -0.828 41.332 42.059 0.168 0.000 0.928 297 L HN 0.405 nan 8.230 nan 0.000 0.448 298 T N -3.740 110.919 114.554 0.175 0.000 3.206 298 T HA 0.066 4.417 4.350 0.002 0.000 0.253 298 T C 1.776 176.582 174.700 0.178 0.000 1.042 298 T CA 0.135 62.350 62.100 0.192 0.000 0.931 298 T CB -0.972 68.038 68.868 0.236 0.000 1.029 298 T HN 0.655 nan 8.240 nan 0.000 0.564 299 C N 0.480 119.867 119.300 0.145 0.000 2.413 299 C HA -0.077 4.384 4.460 0.002 0.000 0.277 299 C C 2.162 177.226 174.990 0.123 0.000 1.265 299 C CA 0.733 59.827 59.018 0.127 0.000 1.752 299 C CB -1.201 26.593 27.740 0.090 0.000 1.998 299 C HN 0.410 nan 8.230 nan 0.000 0.489 300 D N 1.304 121.771 120.400 0.113 0.000 2.116 300 D HA -0.136 4.506 4.640 0.002 0.000 0.193 300 D C 2.486 178.855 176.300 0.115 0.000 0.998 300 D CA 1.577 55.636 54.000 0.098 0.000 0.836 300 D CB -0.450 40.403 40.800 0.087 0.000 0.951 300 D HN 0.624 nan 8.370 nan 0.000 0.449 301 R N 0.186 120.776 120.500 0.150 0.000 2.115 301 R HA -0.030 4.311 4.340 0.002 0.000 0.230 301 R C 2.409 178.840 176.300 0.218 0.000 1.111 301 R CA 0.786 56.991 56.100 0.175 0.000 0.976 301 R CB -0.130 30.304 30.300 0.225 0.000 0.870 301 R HN 0.349 nan 8.270 nan 0.000 0.445 302 Q N 0.522 120.472 119.800 0.251 0.000 2.079 302 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 302 Q C 2.168 178.314 176.000 0.243 0.000 0.974 302 Q CA 1.154 57.133 55.803 0.293 0.000 0.840 302 Q CB -0.057 28.831 28.738 0.251 0.000 0.898 302 Q HN 0.348 nan 8.270 nan 0.000 0.430 303 L N 0.098 121.416 121.223 0.158 0.000 2.093 303 L HA -0.157 4.184 4.340 0.002 0.000 0.208 303 L C 2.500 179.408 176.870 0.062 0.000 1.085 303 L CA 0.891 55.791 54.840 0.100 0.000 0.755 303 L CB -0.577 41.523 42.059 0.068 0.000 0.904 303 L HN 0.213 nan 8.230 nan 0.000 0.435 304 A N -0.544 122.315 122.820 0.065 0.000 1.898 304 A HA -0.281 4.041 4.320 0.002 0.000 0.216 304 A C 2.200 179.767 177.584 -0.028 0.000 1.181 304 A CA 1.471 53.514 52.037 0.010 0.000 0.620 304 A CB -0.875 18.143 19.000 0.030 0.000 0.819 304 A HN 0.487 nan 8.150 nan 0.000 0.442 305 Y N 0.784 121.032 120.300 -0.087 0.000 2.128 305 Y HA -0.171 4.381 4.550 0.002 0.000 0.284 305 Y C 2.596 178.421 175.900 -0.126 0.000 1.154 305 Y CA 1.636 59.663 58.100 -0.121 0.000 1.149 305 Y CB -0.546 37.731 38.460 -0.306 0.000 0.976 305 Y HN 0.304 nan 8.280 nan 0.000 0.505 306 A N 0.315 123.106 122.820 -0.048 0.000 1.877 306 A HA -0.210 4.111 4.320 0.002 0.000 0.216 306 A C 1.936 179.397 177.584 -0.205 0.000 1.186 306 A CA 2.038 54.004 52.037 -0.119 0.000 0.620 306 A CB -0.963 18.062 19.000 0.041 0.000 0.822 306 A HN 0.578 nan 8.150 nan 0.000 0.443 307 D N 0.105 120.403 120.400 -0.171 0.000 2.123 307 D HA -0.095 4.546 4.640 0.002 0.000 0.196 307 D C 2.212 178.330 176.300 -0.304 0.000 0.992 307 D CA 1.672 55.561 54.000 -0.185 0.000 0.833 307 D CB -0.472 40.247 40.800 -0.134 0.000 0.954 307 D HN 0.436 nan 8.370 nan 0.000 0.455 308 A N 0.454 122.981 122.820 -0.488 0.000 1.930 308 A HA -0.091 4.231 4.320 0.002 0.000 0.217 308 A C 2.399 179.529 177.584 -0.757 0.000 1.175 308 A CA 0.763 52.339 52.037 -0.769 0.000 0.627 308 A CB -0.695 17.468 19.000 -1.396 0.000 0.815 308 A HN 0.201 nan 8.150 nan 0.000 0.443 309 L N -1.089 119.726 121.223 -0.679 0.000 2.046 309 L HA -0.201 4.140 4.340 0.002 0.000 0.208 309 L C 2.901 179.672 176.870 -0.165 0.000 1.077 309 L CA 1.376 56.009 54.840 -0.345 0.000 0.747 309 L CB -0.469 41.441 42.059 -0.249 0.000 0.896 309 L HN 0.381 nan 8.230 nan 0.000 0.432 310 R N 0.178 120.570 120.500 -0.181 0.000 2.082 310 R HA -0.215 4.127 4.340 0.002 0.000 0.234 310 R C 2.151 178.354 176.300 -0.162 0.000 1.136 310 R CA 1.856 57.877 56.100 -0.132 0.000 0.935 310 R CB -0.415 29.810 30.300 -0.124 0.000 0.842 310 R HN 0.406 nan 8.270 nan 0.000 0.430 311 E N 0.233 120.313 120.200 -0.199 0.000 2.219 311 E HA -0.195 4.157 4.350 0.002 0.000 0.198 311 E C 0.984 177.464 176.600 -0.199 0.000 0.998 311 E CA 1.260 57.546 56.400 -0.189 0.000 0.818 311 E CB -0.025 29.551 29.700 -0.207 0.000 0.741 311 E HN 0.295 nan 8.360 nan 0.000 0.477 312 D N -1.347 118.909 120.400 -0.240 0.000 2.340 312 D HA 0.075 4.716 4.640 0.002 0.000 0.220 312 D C 0.934 176.964 176.300 -0.449 0.000 1.039 312 D CA 0.759 54.601 54.000 -0.262 0.000 0.866 312 D CB 0.711 41.411 40.800 -0.166 0.000 0.913 312 D HN 0.292 nan 8.370 nan 0.000 0.523 313 G N 0.492 109.079 108.800 -0.354 0.000 2.157 313 G HA2 -0.215 3.746 3.960 0.002 0.000 0.239 313 G HA3 -0.215 3.746 3.960 0.002 0.000 0.239 313 G C 0.202 174.921 174.900 -0.302 0.000 0.982 313 G CA -0.349 44.556 45.100 -0.326 0.000 0.650 313 G HN 0.366 nan 8.290 nan 0.000 0.527 314 H N -0.150 118.936 119.070 0.027 0.000 2.496 314 H HA 0.429 4.986 4.556 0.002 0.000 0.342 314 H C -0.060 175.349 175.328 0.134 0.000 1.170 314 H CA -0.406 55.715 56.048 0.122 0.000 1.274 314 H CB 0.946 30.823 29.762 0.191 0.000 1.538 314 H HN 0.245 nan 8.280 nan 0.000 0.542 315 H N 1.654 120.875 119.070 0.252 0.000 2.723 315 H HA 0.287 4.845 4.556 0.002 0.000 0.294 315 H C -1.143 174.301 175.328 0.193 0.000 1.079 315 H CA -0.199 55.955 56.048 0.177 0.000 1.411 315 H CB -0.005 29.855 29.762 0.162 0.000 1.439 315 H HN 0.151 nan 8.280 nan 0.000 0.474 316 V N 6.265 126.182 119.914 0.006 0.000 2.709 316 V HA 0.256 4.377 4.120 0.002 0.000 0.308 316 V C -0.296 175.803 176.094 0.007 0.000 1.062 316 V CA -0.905 61.444 62.300 0.080 0.000 0.901 316 V CB 2.256 34.100 31.823 0.034 0.000 1.003 316 V HN 0.668 nan 8.190 nan 0.000 0.425 317 K N 3.327 123.772 120.400 0.076 0.000 2.502 317 K HA 0.703 5.025 4.320 0.002 0.000 0.254 317 K C -1.548 175.068 176.600 0.026 0.000 0.947 317 K CA -0.449 55.865 56.287 0.046 0.000 0.834 317 K CB 1.994 34.552 32.500 0.097 0.000 1.112 317 K HN 0.488 nan 8.250 nan 0.000 0.427 318 V N 4.568 124.498 119.914 0.026 0.000 2.407 318 V HA 0.267 4.388 4.120 0.002 0.000 0.278 318 V C -0.322 175.789 176.094 0.028 0.000 1.037 318 V CA -0.809 61.512 62.300 0.034 0.000 0.900 318 V CB 1.552 33.398 31.823 0.038 0.000 0.983 318 V HN 0.475 nan 8.190 nan 0.000 0.459 319 V N 5.688 125.620 119.914 0.029 0.000 2.311 319 V HA 0.342 4.464 4.120 0.002 0.000 0.275 319 V C 0.038 176.136 176.094 0.007 0.000 1.022 319 V CA -0.524 61.792 62.300 0.026 0.000 0.830 319 V CB 1.037 32.883 31.823 0.039 0.000 1.012 319 V HN 0.887 nan 8.190 nan 0.000 0.452 320 Q N 3.172 122.962 119.800 -0.017 0.000 2.296 320 Q HA 0.379 4.721 4.340 0.002 0.000 0.257 320 Q C -0.890 175.007 176.000 -0.173 0.000 0.942 320 Q CA -0.387 55.379 55.803 -0.061 0.000 0.939 320 Q CB 1.571 30.291 28.738 -0.029 0.000 1.198 320 Q HN 0.774 nan 8.270 nan 0.000 0.429 321 C N 3.405 122.490 119.300 -0.357 0.000 2.184 321 C HA 0.094 4.555 4.460 0.002 0.000 0.328 321 C C 1.675 176.263 174.990 -0.669 0.000 1.081 321 C CA -0.576 57.889 59.018 -0.921 0.000 1.533 321 C CB -0.613 26.352 27.740 -1.292 0.000 1.905 321 C HN 0.953 nan 8.230 nan 0.000 0.439 322 E N 1.792 121.822 120.200 -0.284 0.000 2.153 322 E HA -0.190 4.161 4.350 0.002 0.000 0.194 322 E C 0.839 177.415 176.600 -0.040 0.000 0.988 322 E CA 1.361 57.715 56.400 -0.076 0.000 0.811 322 E CB -0.048 29.662 29.700 0.017 0.000 0.746 322 E HN 0.636 nan 8.360 nan 0.000 0.466 323 N N 0.847 119.623 118.700 0.126 0.000 2.280 323 N HA 0.159 4.900 4.740 0.002 0.000 0.192 323 N C -0.311 175.201 175.510 0.003 0.000 1.109 323 N CA 0.582 53.674 53.050 0.070 0.000 0.855 323 N CB 0.917 39.468 38.487 0.106 0.000 0.974 323 N HN 0.218 nan 8.380 nan 0.000 0.482 324 A N 0.861 123.603 122.820 -0.130 0.000 2.331 324 A HA 0.465 4.786 4.320 0.002 0.000 0.283 324 A C 0.903 178.422 177.584 -0.107 0.000 1.142 324 A CA -0.463 51.446 52.037 -0.214 0.000 0.812 324 A CB 0.326 18.824 19.000 -0.838 0.000 1.074 324 A HN 0.226 nan 8.150 nan 0.000 0.497 325 T N -0.460 114.130 114.554 0.060 0.000 2.810 325 T HA 0.511 4.863 4.350 0.002 0.000 0.277 325 T C 0.632 175.501 174.700 0.282 0.000 0.973 325 T CA -0.083 62.118 62.100 0.168 0.000 0.949 325 T CB 0.314 69.411 68.868 0.381 0.000 1.075 325 T HN 1.715 nan 8.240 nan 0.000 0.537 326 V N -0.891 119.193 119.914 0.284 0.000 3.061 326 V HA 0.444 4.565 4.120 0.002 0.000 0.306 326 V C 1.643 177.769 176.094 0.053 0.000 1.118 326 V CA 0.309 62.740 62.300 0.219 0.000 1.231 326 V CB -0.682 31.241 31.823 0.166 0.000 0.956 326 V HN 1.916 nan 8.190 nan 0.000 0.499 327 G N 3.070 111.739 108.800 -0.219 0.000 2.179 327 G HA2 -0.346 3.615 3.960 0.002 0.000 0.260 327 G HA3 -0.346 3.615 3.960 0.002 0.000 0.260 327 G C 0.332 174.764 174.900 -0.779 0.000 0.977 327 G CA 1.024 45.723 45.100 -0.668 0.000 0.641 327 G HN 2.063 nan 8.290 nan 0.000 0.533 328 F N 1.130 120.820 119.950 -0.435 0.000 2.250 328 F HA -0.000 4.528 4.527 0.002 0.000 0.301 328 F C 2.154 177.898 175.800 -0.093 0.000 1.077 328 F CA 1.342 59.248 58.000 -0.156 0.000 1.348 328 F CB -0.864 38.166 39.000 0.049 0.000 1.040 328 F HN 0.397 nan 8.300 nan 0.000 0.509 329 Y N -0.250 119.528 120.300 -0.870 0.000 2.578 329 Y HA 0.298 4.850 4.550 0.002 0.000 0.297 329 Y C 1.349 177.173 175.900 -0.126 0.000 1.176 329 Y CA -0.089 57.687 58.100 -0.540 0.000 1.315 329 Y CB -1.245 36.793 38.460 -0.704 0.000 1.031 329 Y HN 0.209 nan 8.280 nan 0.000 0.524 330 L N 0.011 121.007 121.223 -0.378 0.000 2.529 330 L HA 0.227 4.569 4.340 0.002 0.000 0.223 330 L C -0.641 176.115 176.870 -0.189 0.000 1.113 330 L CA 0.102 54.787 54.840 -0.258 0.000 0.861 330 L CB 0.217 42.033 42.059 -0.406 0.000 1.012 330 L HN 0.151 nan 8.230 nan 0.000 0.461 331 L N -0.024 121.074 121.223 -0.208 0.000 2.436 331 L HA 0.396 4.737 4.340 0.002 0.000 0.268 331 L C -2.461 174.020 176.870 -0.648 0.000 0.974 331 L CA -1.170 53.490 54.840 -0.301 0.000 0.826 331 L CB 1.633 43.584 42.059 -0.181 0.000 1.291 331 L HN -0.284 nan 8.230 nan 0.000 0.406 332 P HA 0.190 nan 4.420 nan 0.000 0.219 332 P C -0.670 176.230 177.300 -0.668 0.000 1.832 332 P CA -0.060 62.090 63.100 -1.583 0.000 1.014 332 P CB -0.020 31.053 31.700 -1.044 0.000 1.939 333 N N 0.106 118.552 118.700 -0.423 0.000 2.217 333 N HA 0.049 4.790 4.740 0.002 0.000 0.239 333 N C -0.457 175.038 175.510 -0.025 0.000 1.330 333 N CA -0.244 52.706 53.050 -0.167 0.000 0.838 333 N CB 0.241 38.614 38.487 -0.190 0.000 1.287 333 N HN 0.135 nan 8.380 nan 0.000 0.498 334 T N -4.036 110.548 114.554 0.049 0.000 2.864 334 T HA 0.446 4.798 4.350 0.002 0.000 0.299 334 T C 0.907 175.732 174.700 0.209 0.000 1.166 334 T CA -0.481 61.690 62.100 0.118 0.000 1.007 334 T CB 1.466 70.420 68.868 0.143 0.000 1.219 334 T HN -0.254 nan 8.240 nan 0.000 0.506 335 V N 0.964 120.943 119.914 0.109 0.000 2.343 335 V HA -0.180 3.941 4.120 0.002 0.000 0.247 335 V C 2.635 178.826 176.094 0.163 0.000 1.051 335 V CA 1.806 64.176 62.300 0.117 0.000 1.036 335 V CB -1.182 30.594 31.823 -0.078 0.000 0.654 335 V HN 0.884 nan 8.190 nan 0.000 0.451 336 H N -1.222 117.933 119.070 0.141 0.000 2.387 336 H HA -0.211 4.347 4.556 0.002 0.000 0.299 336 H C 2.133 177.676 175.328 0.359 0.000 1.099 336 H CA 2.090 58.198 56.048 0.100 0.000 1.315 336 H CB -0.566 29.046 29.762 -0.249 0.000 1.380 336 H HN 0.624 nan 8.280 nan 0.000 0.513 337 Y N 1.445 121.989 120.300 0.405 0.000 2.097 337 Y HA -0.287 4.264 4.550 0.002 0.000 0.282 337 Y C 2.699 178.657 175.900 0.096 0.000 1.152 337 Y CA 1.890 60.139 58.100 0.248 0.000 1.136 337 Y CB -0.329 38.105 38.460 -0.043 0.000 0.975 337 Y HN 0.248 nan 8.280 nan 0.000 0.498 338 H N -0.117 119.140 119.070 0.312 0.000 2.357 338 H HA -0.137 4.420 4.556 0.002 0.000 0.301 338 H C 2.214 177.586 175.328 0.074 0.000 1.082 338 H CA 1.628 57.769 56.048 0.154 0.000 1.342 338 H CB -0.433 29.452 29.762 0.204 0.000 1.389 338 H HN 0.583 nan 8.280 nan 0.000 0.511 339 E N 0.930 121.277 120.200 0.244 0.000 2.049 339 E HA -0.141 4.211 4.350 0.002 0.000 0.198 339 E C 2.292 178.973 176.600 0.134 0.000 1.007 339 E CA 1.551 58.060 56.400 0.183 0.000 0.809 339 E CB 0.124 29.957 29.700 0.221 0.000 0.749 339 E HN 0.098 nan 8.360 nan 0.000 0.450 340 V N 1.015 121.025 119.914 0.159 0.000 2.407 340 V HA -0.267 3.855 4.120 0.002 0.000 0.248 340 V C 2.470 178.564 176.094 -0.001 0.000 1.055 340 V CA 1.517 63.887 62.300 0.117 0.000 1.049 340 V CB -0.396 31.582 31.823 0.257 0.000 0.662 340 V HN 0.408 nan 8.190 nan 0.000 0.455 341 M N -0.349 119.189 119.600 -0.103 0.000 2.159 341 M HA -0.169 4.312 4.480 0.002 0.000 0.263 341 M C 2.155 178.434 176.300 -0.035 0.000 1.063 341 M CA 1.660 56.886 55.300 -0.124 0.000 1.110 341 M CB -1.198 31.253 32.600 -0.249 0.000 1.374 341 M HN 0.538 nan 8.290 nan 0.000 0.411 342 E N 0.226 120.433 120.200 0.013 0.000 2.047 342 E HA -0.178 4.173 4.350 0.002 0.000 0.191 342 E C 1.798 178.419 176.600 0.034 0.000 0.987 342 E CA 0.969 57.390 56.400 0.035 0.000 0.799 342 E CB 0.198 29.935 29.700 0.062 0.000 0.752 342 E HN 0.375 nan 8.360 nan 0.000 0.449 343 E N 0.621 120.846 120.200 0.041 0.000 2.085 343 E HA -0.210 4.141 4.350 0.002 0.000 0.194 343 E C 2.272 178.897 176.600 0.041 0.000 0.994 343 E CA 1.133 57.562 56.400 0.048 0.000 0.801 343 E CB -0.234 29.490 29.700 0.041 0.000 0.743 343 E HN 0.480 nan 8.360 nan 0.000 0.453 344 I N 0.679 121.238 120.570 -0.018 0.000 2.179 344 I HA -0.258 3.914 4.170 0.002 0.000 0.242 344 I C 2.746 178.838 176.117 -0.041 0.000 1.088 344 I CA 0.872 62.134 61.300 -0.064 0.000 1.357 344 I CB -0.385 37.492 38.000 -0.205 0.000 1.051 344 I HN 0.038 nan 8.210 nan 0.000 0.409 345 S N 0.839 116.508 115.700 -0.051 0.000 2.359 345 S HA -0.270 4.202 4.470 0.002 0.000 0.222 345 S C 1.743 176.336 174.600 -0.011 0.000 1.038 345 S CA 2.215 60.389 58.200 -0.043 0.000 1.051 345 S CB -0.372 62.818 63.200 -0.017 0.000 0.944 345 S HN 0.377 nan 8.310 nan 0.000 0.433 346 D N 0.189 120.608 120.400 0.032 0.000 2.133 346 D HA -0.131 4.510 4.640 0.002 0.000 0.192 346 D C 1.583 177.934 176.300 0.085 0.000 1.001 346 D CA 1.280 55.315 54.000 0.058 0.000 0.844 346 D CB -0.644 40.206 40.800 0.084 0.000 0.944 346 D HN 0.508 nan 8.370 nan 0.000 0.447 347 F N 1.009 120.931 119.950 -0.046 0.000 2.134 347 F HA -0.117 4.412 4.527 0.003 0.000 0.299 347 F C 2.163 177.910 175.800 -0.088 0.000 1.097 347 F CA 1.054 59.036 58.000 -0.031 0.000 1.264 347 F CB -0.251 38.733 39.000 -0.028 0.000 1.001 347 F HN -0.097 nan 8.300 nan 0.000 0.479 348 L N -0.120 120.987 121.223 -0.193 0.000 2.005 348 L HA -0.241 4.100 4.340 0.002 0.000 0.207 348 L C 2.345 179.077 176.870 -0.231 0.000 1.072 348 L CA 1.337 55.897 54.840 -0.466 0.000 0.744 348 L CB -0.969 40.813 42.059 -0.462 0.000 0.895 348 L HN 0.093 nan 8.230 nan 0.000 0.433 349 N N 0.445 119.071 118.700 -0.124 0.000 2.069 349 N HA -0.194 4.548 4.740 0.002 0.000 0.191 349 N C 1.830 177.309 175.510 -0.051 0.000 1.031 349 N CA 1.714 54.728 53.050 -0.061 0.000 0.852 349 N CB -0.435 38.034 38.487 -0.030 0.000 1.018 349 N HN 0.328 nan 8.380 nan 0.000 0.423 350 A N 0.708 123.494 122.820 -0.057 0.000 2.024 350 A HA -0.096 4.225 4.320 0.002 0.000 0.220 350 A C 1.021 178.556 177.584 -0.083 0.000 1.164 350 A CA 1.054 53.060 52.037 -0.052 0.000 0.643 350 A CB -0.175 18.807 19.000 -0.030 0.000 0.806 350 A HN 0.287 nan 8.150 nan 0.000 0.451 351 N N 0.000 118.633 118.700 -0.112 0.000 1.763 351 N HA 0.000 4.741 4.740 0.002 0.000 0.220 351 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 351 N CB 0.000 38.410 38.487 -0.129 0.000 1.341 351 N HN 0.000 nan 8.380 nan 0.000 0.667