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 3e0s_1_B DATA FIRST_RESID 213 DATA SEQUENCE LQLDAHASIH ENVRRLLQFT TSIMEANEEG IRKDIDSEFL HDFRVAIRRS DATA SEQUENCE RSILRLLNGV FDPEKTAWML AGLRELGKRT NDLRDSDVYL LRREEYTSLL DATA SEQUENCE PPSLRPALDP FFSDLEADKR LHHRQFCRYL TGREYSGFMT SLKEFIAEGE DATA SEQUENCE LPDPETAPLA AEPTGDVAAK TIRKALKKVL VHGRXXXXXX SDAELHELRI DATA SEQUENCE DCKKLRYLLE FFASLFPPKA TAQVLRQMKT LQDNLGTFVD LTVQMEFLQS DATA SEQUENCE RLETXXXXXX XISEAAAIGG LLTTLYRKRE KVREHFHEIF SGFDSNETGE DATA SEQUENCE LFDELLT 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 213 L HA 0.000 nan 4.340 nan 0.000 0.249 213 L C 0.000 176.711 176.870 -0.265 0.000 1.165 213 L CA 0.000 54.479 54.840 -0.602 0.000 0.813 213 L CB 0.000 41.509 42.059 -0.917 0.000 0.961 214 Q N 4.815 124.520 119.800 -0.157 0.000 2.327 214 Q HA 0.769 5.109 4.340 -0.000 0.000 0.270 214 Q C -1.363 174.580 176.000 -0.094 0.000 1.022 214 Q CA -0.402 55.334 55.803 -0.111 0.000 0.773 214 Q CB 1.827 30.523 28.738 -0.070 0.000 1.251 214 Q HN 0.773 nan 8.270 nan 0.000 0.457 215 L N 0.796 121.946 121.223 -0.121 0.000 2.431 215 L HA 0.644 4.984 4.340 -0.000 0.000 0.260 215 L C -0.202 176.601 176.870 -0.111 0.000 1.098 215 L CA -1.083 53.691 54.840 -0.111 0.000 0.800 215 L CB 1.570 43.527 42.059 -0.169 0.000 1.210 215 L HN 0.769 nan 8.230 nan 0.000 0.465 216 D N -0.244 120.100 120.400 -0.093 0.000 2.440 216 D HA 0.379 5.019 4.640 -0.000 0.000 0.239 216 D C 0.457 176.671 176.300 -0.143 0.000 1.084 216 D CA -0.428 53.507 54.000 -0.107 0.000 0.843 216 D CB 2.043 42.816 40.800 -0.045 0.000 1.097 216 D HN 0.547 nan 8.370 nan 0.000 0.531 217 A N 3.474 126.141 122.820 -0.256 0.000 2.019 217 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 217 A C 1.348 178.834 177.584 -0.163 0.000 1.164 217 A CA 1.309 53.184 52.037 -0.271 0.000 0.644 217 A CB -0.613 18.169 19.000 -0.362 0.000 0.805 217 A HN 0.804 nan 8.150 nan 0.000 0.449 218 H N -1.104 117.944 119.070 -0.037 0.000 2.553 218 H HA 0.480 5.036 4.556 -0.000 0.000 0.265 218 H C 1.076 176.395 175.328 -0.015 0.000 0.964 218 H CA -0.271 55.762 56.048 -0.025 0.000 1.156 218 H CB 0.171 29.922 29.762 -0.019 0.000 1.411 218 H HN 0.535 nan 8.280 nan 0.000 0.558 219 A N 1.465 124.330 122.820 0.075 0.000 2.322 219 A HA 0.311 4.631 4.320 -0.000 0.000 0.269 219 A C 0.649 178.265 177.584 0.053 0.000 1.094 219 A CA -0.417 51.655 52.037 0.058 0.000 0.807 219 A CB 0.257 19.281 19.000 0.040 0.000 1.047 219 A HN 0.414 nan 8.150 nan 0.000 0.487 220 S N 0.957 116.692 115.700 0.058 0.000 2.560 220 S HA 0.037 4.507 4.470 -0.000 0.000 0.276 220 S C 1.051 175.698 174.600 0.079 0.000 1.350 220 S CA 0.310 58.547 58.200 0.062 0.000 1.024 220 S CB 0.108 63.347 63.200 0.065 0.000 0.864 220 S HN 0.962 nan 8.310 nan 0.000 0.536 221 I N 1.413 122.032 120.570 0.082 0.000 2.361 221 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 221 I C 2.415 178.585 176.117 0.088 0.000 1.133 221 I CA 1.829 63.199 61.300 0.115 0.000 1.413 221 I CB -0.769 37.306 38.000 0.126 0.000 1.073 221 I HN 0.990 nan 8.210 nan 0.000 0.424 222 H N 0.056 119.082 119.070 -0.073 0.000 2.352 222 H HA -0.243 4.313 4.556 -0.000 0.000 0.299 222 H C 2.056 177.347 175.328 -0.061 0.000 1.097 222 H CA 2.079 58.013 56.048 -0.190 0.000 1.311 222 H CB 0.171 29.830 29.762 -0.172 0.000 1.377 222 H HN 0.445 nan 8.280 nan 0.000 0.504 223 E N 0.662 120.913 120.200 0.084 0.000 2.072 223 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 223 E C 1.991 178.616 176.600 0.042 0.000 0.985 223 E CA 1.405 57.837 56.400 0.054 0.000 0.801 223 E CB -0.212 29.540 29.700 0.087 0.000 0.750 223 E HN 0.406 nan 8.360 nan 0.000 0.452 224 N N -0.336 118.418 118.700 0.090 0.000 2.250 224 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 224 N C 1.769 177.452 175.510 0.289 0.000 1.017 224 N CA 1.179 54.324 53.050 0.158 0.000 0.866 224 N CB -0.071 38.494 38.487 0.131 0.000 0.985 224 N HN 0.093 nan 8.380 nan 0.000 0.429 225 V N 1.311 121.369 119.914 0.240 0.000 2.427 225 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 225 V C 2.490 178.653 176.094 0.114 0.000 1.051 225 V CA 1.245 63.622 62.300 0.128 0.000 1.048 225 V CB -0.395 31.458 31.823 0.049 0.000 0.666 225 V HN 0.244 nan 8.190 nan 0.000 0.456 226 R N -0.110 120.450 120.500 0.100 0.000 2.091 226 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 226 R C 2.586 178.911 176.300 0.041 0.000 1.136 226 R CA 1.676 57.820 56.100 0.073 0.000 0.959 226 R CB -0.150 30.108 30.300 -0.069 0.000 0.856 226 R HN 0.463 nan 8.270 nan 0.000 0.437 227 R N 0.021 120.556 120.500 0.059 0.000 2.092 227 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 227 R C 2.314 178.670 176.300 0.093 0.000 1.119 227 R CA 1.063 57.206 56.100 0.072 0.000 0.970 227 R CB -0.414 29.928 30.300 0.070 0.000 0.864 227 R HN 0.167 nan 8.270 nan 0.000 0.440 228 L N 1.295 122.563 121.223 0.076 0.000 1.989 228 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 228 L C 1.931 178.815 176.870 0.023 0.000 1.071 228 L CA 1.748 56.584 54.840 -0.006 0.000 0.749 228 L CB -0.424 41.409 42.059 -0.377 0.000 0.890 228 L HN 0.124 nan 8.230 nan 0.000 0.431 229 L N -0.962 120.251 121.223 -0.015 0.000 2.079 229 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 229 L C 2.676 179.542 176.870 -0.007 0.000 1.081 229 L CA 1.455 56.278 54.840 -0.027 0.000 0.752 229 L CB -0.689 41.343 42.059 -0.045 0.000 0.896 229 L HN 0.449 nan 8.230 nan 0.000 0.433 230 Q N -0.789 119.026 119.800 0.026 0.000 2.084 230 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 230 Q C 2.164 178.197 176.000 0.055 0.000 0.978 230 Q CA 1.740 57.560 55.803 0.027 0.000 0.844 230 Q CB -0.218 28.543 28.738 0.037 0.000 0.898 230 Q HN 0.386 nan 8.270 nan 0.000 0.426 231 F N 1.516 121.444 119.950 -0.037 0.000 2.069 231 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 231 F C 2.529 178.300 175.800 -0.048 0.000 1.113 231 F CA 2.065 60.046 58.000 -0.031 0.000 1.214 231 F CB -0.520 38.468 39.000 -0.019 0.000 0.978 231 F HN 0.106 nan 8.300 nan 0.000 0.474 232 T N -3.014 111.524 114.554 -0.027 0.000 2.857 232 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 232 T C 1.974 176.570 174.700 -0.173 0.000 1.048 232 T CA 1.459 63.473 62.100 -0.143 0.000 1.139 232 T CB -1.376 67.441 68.868 -0.085 0.000 0.874 232 T HN 0.454 nan 8.240 nan 0.000 0.455 233 T N 0.388 114.869 114.554 -0.123 0.000 2.867 233 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 233 T C 2.240 176.880 174.700 -0.099 0.000 1.057 233 T CA 1.284 63.317 62.100 -0.111 0.000 1.136 233 T CB -0.858 67.955 68.868 -0.092 0.000 0.874 233 T HN 0.377 nan 8.240 nan 0.000 0.466 234 S N 1.361 116.989 115.700 -0.121 0.000 2.402 234 S HA 0.132 4.602 4.470 -0.000 0.000 0.229 234 S C 1.907 176.434 174.600 -0.122 0.000 1.021 234 S CA 0.830 58.965 58.200 -0.108 0.000 0.974 234 S CB -0.450 62.678 63.200 -0.120 0.000 0.800 234 S HN 0.470 nan 8.310 nan 0.000 0.484 235 I N 1.340 121.782 120.570 -0.213 0.000 2.179 235 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 235 I C 2.405 178.500 176.117 -0.035 0.000 1.088 235 I CA 1.207 62.403 61.300 -0.174 0.000 1.357 235 I CB -0.288 37.552 38.000 -0.267 0.000 1.051 235 I HN 0.271 nan 8.210 nan 0.000 0.409 236 M N -0.055 119.497 119.600 -0.081 0.000 2.065 236 M HA -0.266 4.214 4.480 -0.000 0.000 0.259 236 M C 2.218 178.680 176.300 0.270 0.000 1.069 236 M CA 1.957 57.242 55.300 -0.025 0.000 1.110 236 M CB -0.558 31.890 32.600 -0.253 0.000 1.328 236 M HN 0.148 nan 8.290 nan 0.000 0.405 237 E N 0.266 120.558 120.200 0.153 0.000 2.097 237 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 237 E C 2.006 178.697 176.600 0.151 0.000 1.000 237 E CA 1.427 57.923 56.400 0.160 0.000 0.804 237 E CB -0.298 29.442 29.700 0.068 0.000 0.740 237 E HN 0.559 nan 8.360 nan 0.000 0.454 238 A N 1.188 124.076 122.820 0.113 0.000 2.067 238 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 238 A C 1.722 179.423 177.584 0.195 0.000 1.158 238 A CA 1.033 53.139 52.037 0.115 0.000 0.661 238 A CB -0.119 18.922 19.000 0.067 0.000 0.801 238 A HN 0.143 nan 8.150 nan 0.000 0.452 239 N N -0.872 117.988 118.700 0.267 0.000 2.282 239 N HA 0.009 4.749 4.740 -0.000 0.000 0.185 239 N C 1.159 176.804 175.510 0.227 0.000 1.099 239 N CA 0.313 53.586 53.050 0.371 0.000 0.878 239 N CB 0.144 38.892 38.487 0.435 0.000 0.993 239 N HN 0.617 nan 8.380 nan 0.000 0.481 240 E N 1.275 121.572 120.200 0.161 0.000 2.038 240 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 240 E C 1.362 177.911 176.600 -0.085 0.000 1.000 240 E CA 0.961 57.367 56.400 0.011 0.000 0.803 240 E CB 0.134 29.878 29.700 0.075 0.000 0.750 240 E HN 0.243 nan 8.360 nan 0.000 0.448 241 E N 0.005 120.161 120.200 -0.074 0.000 2.077 241 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 241 E C 2.247 178.690 176.600 -0.262 0.000 0.989 241 E CA 1.096 57.416 56.400 -0.132 0.000 0.800 241 E CB -0.421 29.224 29.700 -0.092 0.000 0.746 241 E HN 0.353 nan 8.360 nan 0.000 0.452 242 G N 1.231 109.735 108.800 -0.494 0.000 2.442 242 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 242 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 242 G C 1.741 176.290 174.900 -0.585 0.000 1.141 242 G CA 0.655 45.085 45.100 -1.116 0.000 0.763 242 G HN 0.184 nan 8.290 nan 0.000 0.554 243 I N -0.120 120.303 120.570 -0.245 0.000 2.202 243 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 243 I C 2.997 179.116 176.117 0.004 0.000 1.091 243 I CA 1.004 62.276 61.300 -0.045 0.000 1.368 243 I CB -0.192 37.782 38.000 -0.043 0.000 1.058 243 I HN 0.028 nan 8.210 nan 0.000 0.410 244 R N 0.831 121.277 120.500 -0.089 0.000 2.096 244 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 244 R C 1.802 178.142 176.300 0.066 0.000 1.127 244 R CA 1.006 57.068 56.100 -0.064 0.000 0.968 244 R CB -0.033 30.196 30.300 -0.118 0.000 0.861 244 R HN 0.214 nan 8.270 nan 0.000 0.440 245 K N 0.310 120.693 120.400 -0.029 0.000 2.444 245 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 245 K C -0.159 176.413 176.600 -0.046 0.000 1.024 245 K CA 0.239 56.504 56.287 -0.038 0.000 1.077 245 K CB 0.250 32.692 32.500 -0.097 0.000 0.833 245 K HN 0.052 nan 8.250 nan 0.000 0.517 246 D N 0.825 121.223 120.400 -0.004 0.000 2.723 246 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 246 D C 0.759 177.028 176.300 -0.052 0.000 1.138 246 D CA 0.127 54.097 54.000 -0.050 0.000 0.676 246 D CB -0.730 39.923 40.800 -0.246 0.000 1.069 246 D HN 0.035 nan 8.370 nan 0.000 0.430 247 I N 0.431 120.947 120.570 -0.089 0.000 2.142 247 I HA -0.028 4.142 4.170 -0.000 0.000 0.240 247 I C 1.320 177.516 176.117 0.132 0.000 1.078 247 I CA 2.129 63.416 61.300 -0.021 0.000 1.343 247 I CB -1.051 36.861 38.000 -0.147 0.000 1.046 247 I HN 0.617 nan 8.210 nan 0.000 0.405 248 D N -2.574 117.984 120.400 0.265 0.000 2.769 248 D HA -0.027 4.613 4.640 -0.000 0.000 0.309 248 D C 0.361 176.826 176.300 0.276 0.000 1.315 248 D CA 0.262 54.397 54.000 0.226 0.000 0.780 248 D CB 0.307 41.208 40.800 0.170 0.000 1.312 248 D HN -0.062 nan 8.370 nan 0.000 0.437 249 S N -0.798 114.985 115.700 0.139 0.000 2.481 249 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 249 S C 1.438 176.112 174.600 0.123 0.000 0.996 249 S CA 1.343 59.608 58.200 0.107 0.000 0.942 249 S CB -0.406 62.809 63.200 0.024 0.000 0.768 249 S HN 0.559 nan 8.310 nan 0.000 0.520 250 E N 0.324 120.569 120.200 0.074 0.000 2.160 250 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 250 E C 1.207 177.814 176.600 0.012 0.000 0.991 250 E CA 1.277 57.676 56.400 -0.001 0.000 0.810 250 E CB -0.231 29.372 29.700 -0.161 0.000 0.742 250 E HN 0.702 nan 8.360 nan 0.000 0.466 251 F N 0.045 120.047 119.950 0.087 0.000 2.113 251 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 251 F C 2.173 178.042 175.800 0.115 0.000 1.103 251 F CA 0.715 58.769 58.000 0.090 0.000 1.248 251 F CB -0.438 38.600 39.000 0.063 0.000 0.999 251 F HN 0.131 nan 8.300 nan 0.000 0.475 252 L N -0.273 121.115 121.223 0.276 0.000 2.056 252 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 252 L C 2.448 179.440 176.870 0.205 0.000 1.078 252 L CA 1.913 56.858 54.840 0.175 0.000 0.749 252 L CB -1.024 41.075 42.059 0.067 0.000 0.901 252 L HN 0.198 nan 8.230 nan 0.000 0.433 253 H N -0.415 118.706 119.070 0.086 0.000 2.319 253 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 253 H C 1.822 177.198 175.328 0.080 0.000 1.097 253 H CA 2.384 58.465 56.048 0.054 0.000 1.285 253 H CB -0.240 29.527 29.762 0.008 0.000 1.368 253 H HN 0.399 nan 8.280 nan 0.000 0.495 254 D N -0.471 119.900 120.400 -0.047 0.000 2.117 254 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 254 D C 2.098 178.400 176.300 0.002 0.000 0.987 254 D CA 1.041 54.986 54.000 -0.092 0.000 0.829 254 D CB -0.714 40.076 40.800 -0.016 0.000 0.961 254 D HN 0.385 nan 8.370 nan 0.000 0.460 255 F N 1.666 121.603 119.950 -0.022 0.000 2.091 255 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 255 F C 2.383 178.166 175.800 -0.027 0.000 1.103 255 F CA 1.596 59.608 58.000 0.020 0.000 1.228 255 F CB 0.073 39.132 39.000 0.099 0.000 0.984 255 F HN -0.183 nan 8.300 nan 0.000 0.477 256 R N -0.503 120.085 120.500 0.147 0.000 2.092 256 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 256 R C 2.129 178.372 176.300 -0.096 0.000 1.119 256 R CA 1.464 57.578 56.100 0.023 0.000 0.970 256 R CB -0.672 29.657 30.300 0.047 0.000 0.864 256 R HN 0.235 nan 8.270 nan 0.000 0.440 257 V N 0.972 120.781 119.914 -0.174 0.000 2.295 257 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 257 V C 2.426 178.419 176.094 -0.167 0.000 1.049 257 V CA 1.970 64.169 62.300 -0.168 0.000 1.024 257 V CB -0.730 30.958 31.823 -0.225 0.000 0.648 257 V HN 0.415 nan 8.190 nan 0.000 0.447 258 A N 0.008 122.721 122.820 -0.178 0.000 1.917 258 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 258 A C 2.175 179.622 177.584 -0.228 0.000 1.182 258 A CA 2.191 54.108 52.037 -0.200 0.000 0.633 258 A CB -0.582 18.283 19.000 -0.225 0.000 0.819 258 A HN 0.530 nan 8.150 nan 0.000 0.448 259 I N -1.416 119.008 120.570 -0.243 0.000 2.142 259 I HA -0.251 3.918 4.170 -0.000 0.000 0.240 259 I C 2.728 178.737 176.117 -0.180 0.000 1.078 259 I CA 1.781 62.958 61.300 -0.204 0.000 1.343 259 I CB -0.355 37.538 38.000 -0.179 0.000 1.046 259 I HN 0.329 nan 8.210 nan 0.000 0.405 260 R N 0.807 121.205 120.500 -0.170 0.000 2.083 260 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 260 R C 2.480 178.539 176.300 -0.402 0.000 1.137 260 R CA 1.661 57.656 56.100 -0.176 0.000 0.951 260 R CB -0.137 30.126 30.300 -0.061 0.000 0.851 260 R HN 0.082 nan 8.270 nan 0.000 0.434 261 R N -0.083 120.058 120.500 -0.598 0.000 2.112 261 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 261 R C 2.390 178.414 176.300 -0.460 0.000 1.137 261 R CA 2.403 58.023 56.100 -0.800 0.000 0.944 261 R CB -0.421 29.588 30.300 -0.484 0.000 0.857 261 R HN 0.183 nan 8.270 nan 0.000 0.435 262 S N -0.049 115.471 115.700 -0.301 0.000 2.353 262 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 262 S C 1.852 176.352 174.600 -0.166 0.000 1.035 262 S CA 1.570 59.644 58.200 -0.212 0.000 1.025 262 S CB -0.266 62.837 63.200 -0.161 0.000 0.902 262 S HN 0.321 nan 8.310 nan 0.000 0.440 263 R N 1.215 121.627 120.500 -0.147 0.000 2.080 263 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 263 R C 2.725 178.984 176.300 -0.069 0.000 1.137 263 R CA 1.730 57.776 56.100 -0.089 0.000 0.943 263 R CB -0.680 29.576 30.300 -0.073 0.000 0.846 263 R HN 0.283 nan 8.270 nan 0.000 0.431 264 S N 0.817 116.455 115.700 -0.103 0.000 2.353 264 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 264 S C 1.980 176.572 174.600 -0.014 0.000 1.035 264 S CA 1.175 59.362 58.200 -0.022 0.000 1.025 264 S CB -0.198 63.011 63.200 0.016 0.000 0.902 264 S HN 0.171 nan 8.310 nan 0.000 0.440 265 I N 1.541 122.048 120.570 -0.105 0.000 2.226 265 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 265 I C 2.220 178.313 176.117 -0.039 0.000 1.100 265 I CA 1.116 62.345 61.300 -0.119 0.000 1.374 265 I CB -1.417 36.370 38.000 -0.356 0.000 1.057 265 I HN 0.267 nan 8.210 nan 0.000 0.413 266 L N -0.110 121.100 121.223 -0.023 0.000 2.079 266 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 266 L C 2.850 179.770 176.870 0.084 0.000 1.081 266 L CA 1.288 56.168 54.840 0.067 0.000 0.752 266 L CB -0.464 41.629 42.059 0.057 0.000 0.896 266 L HN 0.210 nan 8.230 nan 0.000 0.433 267 R N -0.191 120.343 120.500 0.056 0.000 2.075 267 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 267 R C 2.231 178.581 176.300 0.083 0.000 1.114 267 R CA 0.966 57.108 56.100 0.069 0.000 0.972 267 R CB -0.368 29.965 30.300 0.056 0.000 0.869 267 R HN 0.346 nan 8.270 nan 0.000 0.437 268 L N 0.498 121.773 121.223 0.087 0.000 2.201 268 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 268 L C 1.519 178.466 176.870 0.129 0.000 1.105 268 L CA 0.974 55.881 54.840 0.112 0.000 0.775 268 L CB -0.043 42.098 42.059 0.136 0.000 0.913 268 L HN 0.063 nan 8.230 nan 0.000 0.440 269 L N -0.192 121.105 121.223 0.123 0.000 3.094 269 L HA 0.175 4.515 4.340 -0.000 0.000 0.254 269 L C 0.157 177.095 176.870 0.113 0.000 1.298 269 L CA -0.570 54.351 54.840 0.135 0.000 1.050 269 L CB -0.285 41.868 42.059 0.156 0.000 1.420 269 L HN 0.149 nan 8.230 nan 0.000 0.548 270 N N 1.192 119.958 118.700 0.110 0.000 2.356 270 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 270 N C 1.184 176.753 175.510 0.098 0.000 1.241 270 N CA 1.803 54.921 53.050 0.113 0.000 0.861 270 N CB 0.650 39.195 38.487 0.098 0.000 1.075 270 N HN 0.413 nan 8.380 nan 0.000 0.461 271 G N 0.920 109.784 108.800 0.107 0.000 2.179 271 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 271 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 271 G C 0.681 175.612 174.900 0.052 0.000 0.990 271 G CA 0.159 45.309 45.100 0.084 0.000 0.646 271 G HN 0.497 nan 8.290 nan 0.000 0.517 272 V N -0.392 119.529 119.914 0.013 0.000 2.725 272 V HA 0.396 4.516 4.120 -0.000 0.000 0.247 272 V C 1.031 176.971 176.094 -0.256 0.000 1.058 272 V CA 1.456 63.658 62.300 -0.164 0.000 1.080 272 V CB -0.305 31.347 31.823 -0.285 0.000 0.713 272 V HN 0.294 nan 8.190 nan 0.000 0.465 273 F N -0.700 119.398 119.950 0.247 0.000 2.598 273 F HA 0.444 4.971 4.527 -0.000 0.000 0.327 273 F C 0.214 176.142 175.800 0.213 0.000 1.057 273 F CA -1.721 56.466 58.000 0.312 0.000 0.957 273 F CB 0.523 39.760 39.000 0.396 0.000 1.278 273 F HN -0.157 nan 8.300 nan 0.000 0.484 274 D N 2.892 123.553 120.400 0.435 0.000 2.629 274 D HA -0.050 4.590 4.640 -0.000 0.000 0.228 274 D C -1.526 174.895 176.300 0.201 0.000 1.127 274 D CA -0.606 53.544 54.000 0.250 0.000 0.855 274 D CB 0.890 41.816 40.800 0.211 0.000 1.180 274 D HN 0.143 nan 8.370 nan 0.000 0.484 275 P HA -0.161 nan 4.420 nan 0.000 0.221 275 P C 1.035 178.392 177.300 0.096 0.000 1.150 275 P CA 0.702 63.874 63.100 0.120 0.000 0.800 275 P CB 0.162 31.917 31.700 0.092 0.000 0.787 276 E N 1.022 121.262 120.200 0.067 0.000 2.047 276 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 276 E C 1.795 178.424 176.600 0.049 0.000 0.987 276 E CA 1.215 57.642 56.400 0.045 0.000 0.799 276 E CB -0.152 29.546 29.700 -0.003 0.000 0.752 276 E HN -0.010 nan 8.360 nan 0.000 0.449 277 K N 0.213 120.593 120.400 -0.033 0.000 2.032 277 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 277 K C 2.300 178.911 176.600 0.017 0.000 1.048 277 K CA 1.693 57.876 56.287 -0.173 0.000 0.927 277 K CB -1.069 31.147 32.500 -0.473 0.000 0.712 277 K HN 0.193 nan 8.250 nan 0.000 0.441 278 T N 1.496 116.105 114.554 0.092 0.000 2.607 278 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 278 T C 1.972 176.738 174.700 0.110 0.000 1.049 278 T CA 1.963 64.146 62.100 0.139 0.000 1.162 278 T CB -0.370 68.619 68.868 0.203 0.000 0.863 278 T HN 0.377 nan 8.240 nan 0.000 0.424 279 A N 0.273 123.163 122.820 0.118 0.000 1.933 279 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 279 A C 2.058 179.713 177.584 0.119 0.000 1.175 279 A CA 1.675 53.773 52.037 0.100 0.000 0.628 279 A CB -1.155 17.903 19.000 0.096 0.000 0.814 279 A HN 0.729 nan 8.150 nan 0.000 0.444 280 W N 0.390 121.675 121.300 -0.024 0.000 2.355 280 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 280 W C 2.177 178.742 176.519 0.077 0.000 1.206 280 W CA 2.191 59.536 57.345 0.000 0.000 1.284 280 W CB -0.337 29.088 29.460 -0.058 0.000 1.145 280 W HN 0.285 nan 8.180 nan 0.000 0.502 281 M N 0.105 119.655 119.600 -0.082 0.000 2.065 281 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 281 M C 2.234 178.445 176.300 -0.149 0.000 1.069 281 M CA 2.003 57.160 55.300 -0.237 0.000 1.110 281 M CB -1.026 31.508 32.600 -0.110 0.000 1.328 281 M HN 0.069 nan 8.290 nan 0.000 0.405 282 L N -0.466 120.712 121.223 -0.075 0.000 2.141 282 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 282 L C 2.761 179.567 176.870 -0.106 0.000 1.094 282 L CA 1.003 55.804 54.840 -0.065 0.000 0.763 282 L CB -0.768 41.284 42.059 -0.013 0.000 0.908 282 L HN 0.308 nan 8.230 nan 0.000 0.437 283 A N 0.135 122.880 122.820 -0.125 0.000 1.897 283 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 283 A C 2.411 179.836 177.584 -0.266 0.000 1.181 283 A CA 1.490 53.442 52.037 -0.142 0.000 0.620 283 A CB -1.182 17.764 19.000 -0.091 0.000 0.821 283 A HN 0.409 nan 8.150 nan 0.000 0.443 284 G N -0.047 108.484 108.800 -0.447 0.000 2.421 284 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 284 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 284 G C 1.550 176.043 174.900 -0.678 0.000 1.171 284 G CA 1.111 45.687 45.100 -0.873 0.000 0.775 284 G HN 0.423 nan 8.290 nan 0.000 0.543 285 L N -0.140 120.869 121.223 -0.357 0.000 2.109 285 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 285 L C 2.883 179.664 176.870 -0.149 0.000 1.086 285 L CA 1.053 55.786 54.840 -0.179 0.000 0.760 285 L CB -0.348 41.659 42.059 -0.085 0.000 0.910 285 L HN 0.209 nan 8.230 nan 0.000 0.437 286 R N 0.857 121.268 120.500 -0.147 0.000 2.083 286 R HA -0.263 4.077 4.340 -0.000 0.000 0.237 286 R C 2.221 178.450 176.300 -0.118 0.000 1.137 286 R CA 2.106 58.142 56.100 -0.107 0.000 0.951 286 R CB -0.139 30.108 30.300 -0.087 0.000 0.851 286 R HN 0.338 nan 8.270 nan 0.000 0.434 287 E N 0.458 120.562 120.200 -0.160 0.000 2.077 287 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 287 E C 1.915 178.421 176.600 -0.157 0.000 0.989 287 E CA 1.299 57.603 56.400 -0.159 0.000 0.800 287 E CB -0.323 29.268 29.700 -0.183 0.000 0.746 287 E HN 0.373 nan 8.360 nan 0.000 0.452 288 L N 0.305 121.448 121.223 -0.133 0.000 2.056 288 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 288 L C 2.257 179.138 176.870 0.017 0.000 1.078 288 L CA 2.415 57.255 54.840 0.001 0.000 0.749 288 L CB -1.105 41.033 42.059 0.131 0.000 0.901 288 L HN 0.256 nan 8.230 nan 0.000 0.433 289 G N -0.714 108.070 108.800 -0.027 0.000 2.446 289 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 289 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 289 G C 1.722 176.573 174.900 -0.082 0.000 1.168 289 G CA 1.660 46.739 45.100 -0.036 0.000 0.771 289 G HN 0.556 nan 8.290 nan 0.000 0.551 290 K N 0.943 121.285 120.400 -0.097 0.000 2.063 290 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 290 K C 2.392 178.895 176.600 -0.162 0.000 1.048 290 K CA 1.620 57.839 56.287 -0.112 0.000 0.928 290 K CB -0.686 31.754 32.500 -0.100 0.000 0.713 290 K HN 0.328 nan 8.250 nan 0.000 0.442 291 R N 0.523 120.905 120.500 -0.195 0.000 2.170 291 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 291 R C 2.526 178.585 176.300 -0.401 0.000 1.145 291 R CA 1.995 57.947 56.100 -0.247 0.000 0.984 291 R CB -0.844 29.275 30.300 -0.302 0.000 0.869 291 R HN 0.797 nan 8.270 nan 0.000 0.455 292 T N -1.936 112.347 114.554 -0.450 0.000 3.081 292 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 292 T C 1.432 175.906 174.700 -0.378 0.000 1.113 292 T CA 0.223 61.926 62.100 -0.661 0.000 1.082 292 T CB 0.001 68.609 68.868 -0.434 0.000 0.939 292 T HN 0.016 nan 8.240 nan 0.000 0.506 293 N N 2.396 120.946 118.700 -0.249 0.000 2.069 293 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 293 N C 1.452 176.863 175.510 -0.165 0.000 1.031 293 N CA 1.659 54.613 53.050 -0.159 0.000 0.852 293 N CB -0.465 37.957 38.487 -0.109 0.000 1.018 293 N HN 0.447 nan 8.380 nan 0.000 0.423 294 D N 0.292 120.535 120.400 -0.262 0.000 2.123 294 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 294 D C 2.036 178.189 176.300 -0.245 0.000 0.976 294 D CA 0.247 54.019 54.000 -0.381 0.000 0.831 294 D CB -0.321 39.930 40.800 -0.915 0.000 0.974 294 D HN 0.090 nan 8.370 nan 0.000 0.469 295 L N 1.135 122.236 121.223 -0.203 0.000 2.017 295 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 295 L C 2.317 179.167 176.870 -0.034 0.000 1.073 295 L CA 1.642 56.467 54.840 -0.025 0.000 0.745 295 L CB -0.545 41.466 42.059 -0.080 0.000 0.894 295 L HN -0.163 nan 8.230 nan 0.000 0.432 296 R N -0.118 120.319 120.500 -0.106 0.000 2.094 296 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 296 R C 1.994 178.251 176.300 -0.071 0.000 1.137 296 R CA 2.137 58.192 56.100 -0.075 0.000 0.943 296 R CB -0.759 29.496 30.300 -0.075 0.000 0.850 296 R HN 0.421 nan 8.270 nan 0.000 0.433 297 D N -0.223 120.150 120.400 -0.046 0.000 2.103 297 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 297 D C 2.030 178.364 176.300 0.056 0.000 0.997 297 D CA 1.968 55.963 54.000 -0.008 0.000 0.833 297 D CB -0.524 40.341 40.800 0.108 0.000 0.961 297 D HN 0.228 nan 8.370 nan 0.000 0.447 298 S N 0.663 116.442 115.700 0.132 0.000 2.372 298 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 298 S C 1.478 176.120 174.600 0.071 0.000 1.044 298 S CA 1.390 59.684 58.200 0.157 0.000 1.050 298 S CB -0.293 63.045 63.200 0.230 0.000 0.901 298 S HN 0.264 nan 8.310 nan 0.000 0.447 299 D N 0.736 121.149 120.400 0.022 0.000 2.097 299 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 299 D C 2.114 178.361 176.300 -0.089 0.000 0.989 299 D CA 0.818 54.807 54.000 -0.019 0.000 0.827 299 D CB -0.617 40.174 40.800 -0.015 0.000 0.966 299 D HN 0.201 nan 8.370 nan 0.000 0.456 300 V N 0.635 120.436 119.914 -0.188 0.000 2.295 300 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 300 V C 2.146 177.980 176.094 -0.432 0.000 1.049 300 V CA 1.476 63.559 62.300 -0.360 0.000 1.024 300 V CB -0.598 30.910 31.823 -0.526 0.000 0.648 300 V HN 0.169 nan 8.190 nan 0.000 0.447 301 Y N -0.384 119.810 120.300 -0.178 0.000 2.242 301 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 301 Y C 2.246 178.166 175.900 0.033 0.000 1.137 301 Y CA 1.130 59.155 58.100 -0.125 0.000 1.181 301 Y CB -0.563 37.777 38.460 -0.199 0.000 0.989 301 Y HN 0.136 nan 8.280 nan 0.000 0.527 302 L N -1.127 120.184 121.223 0.147 0.000 2.131 302 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 302 L C 1.911 178.762 176.870 -0.031 0.000 1.092 302 L CA 0.662 55.568 54.840 0.110 0.000 0.759 302 L CB -0.489 41.606 42.059 0.060 0.000 0.903 302 L HN 0.230 nan 8.230 nan 0.000 0.435 303 L N -0.525 120.648 121.223 -0.082 0.000 2.275 303 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 303 L C 2.235 179.005 176.870 -0.166 0.000 1.119 303 L CA 1.479 56.243 54.840 -0.127 0.000 0.790 303 L CB -0.619 41.355 42.059 -0.142 0.000 0.919 303 L HN 0.135 nan 8.230 nan 0.000 0.443 304 R N -0.897 119.476 120.500 -0.211 0.000 2.335 304 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 304 R C 2.265 178.426 176.300 -0.232 0.000 0.940 304 R CA 0.454 56.352 56.100 -0.337 0.000 1.086 304 R CB -0.272 29.572 30.300 -0.759 0.000 1.073 304 R HN 0.330 nan 8.270 nan 0.000 0.504 305 R N 1.345 121.709 120.500 -0.226 0.000 2.075 305 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 305 R C 2.308 178.472 176.300 -0.227 0.000 1.140 305 R CA 2.018 57.818 56.100 -0.500 0.000 0.928 305 R CB -1.651 28.191 30.300 -0.764 0.000 0.834 305 R HN 0.470 nan 8.270 nan 0.000 0.429 306 E N 1.167 121.269 120.200 -0.164 0.000 2.085 306 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 306 E C 1.912 178.512 176.600 0.001 0.000 0.994 306 E CA 1.948 58.304 56.400 -0.073 0.000 0.801 306 E CB -0.645 29.014 29.700 -0.069 0.000 0.743 306 E HN 0.885 nan 8.360 nan 0.000 0.453 307 E N -0.731 119.470 120.200 0.002 0.000 2.023 307 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 307 E C 2.010 178.736 176.600 0.210 0.000 1.003 307 E CA 1.760 58.200 56.400 0.068 0.000 0.809 307 E CB -0.544 29.165 29.700 0.016 0.000 0.755 307 E HN 0.560 nan 8.360 nan 0.000 0.449 308 Y N 1.378 121.745 120.300 0.112 0.000 2.128 308 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 308 Y C 2.695 178.677 175.900 0.137 0.000 1.154 308 Y CA 1.719 59.922 58.100 0.171 0.000 1.149 308 Y CB -1.110 37.567 38.460 0.361 0.000 0.976 308 Y HN 0.186 nan 8.280 nan 0.000 0.505 309 T N -0.721 114.005 114.554 0.286 0.000 2.665 309 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 309 T C 2.132 176.899 174.700 0.113 0.000 1.035 309 T CA 1.909 64.114 62.100 0.175 0.000 1.151 309 T CB -0.458 68.470 68.868 0.100 0.000 0.862 309 T HN 0.248 nan 8.240 nan 0.000 0.438 310 S N 0.971 116.731 115.700 0.099 0.000 2.474 310 S HA 0.136 4.606 4.470 -0.000 0.000 0.235 310 S C 1.760 176.398 174.600 0.064 0.000 0.997 310 S CA 0.498 58.739 58.200 0.068 0.000 0.949 310 S CB -0.313 62.921 63.200 0.057 0.000 0.766 310 S HN 0.412 nan 8.310 nan 0.000 0.517 311 L N 0.552 121.822 121.223 0.079 0.000 2.509 311 L HA 0.237 4.577 4.340 -0.000 0.000 0.222 311 L C 0.214 177.100 176.870 0.027 0.000 1.123 311 L CA 0.340 55.211 54.840 0.052 0.000 0.856 311 L CB -0.191 41.900 42.059 0.054 0.000 0.985 311 L HN 0.190 nan 8.230 nan 0.000 0.456 312 L N 0.714 121.956 121.223 0.031 0.000 2.334 312 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 312 L C -2.060 174.820 176.870 0.018 0.000 1.036 312 L CA -2.163 52.685 54.840 0.014 0.000 0.807 312 L CB 1.111 43.179 42.059 0.014 0.000 1.231 312 L HN -0.234 nan 8.230 nan 0.000 0.438 313 P HA 0.017 nan 4.420 nan 0.000 0.265 313 P C -2.286 175.023 177.300 0.016 0.000 1.187 313 P CA -0.984 62.122 63.100 0.010 0.000 0.766 313 P CB 0.014 31.716 31.700 0.004 0.000 0.820 314 P HA -0.183 nan 4.420 nan 0.000 0.220 314 P C 1.682 178.994 177.300 0.020 0.000 1.144 314 P CA 1.721 64.833 63.100 0.021 0.000 0.800 314 P CB -0.204 31.507 31.700 0.017 0.000 0.772 315 S N -1.502 114.207 115.700 0.014 0.000 2.461 315 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 315 S C 1.660 176.267 174.600 0.012 0.000 1.005 315 S CA 0.615 58.822 58.200 0.012 0.000 0.942 315 S CB -1.079 62.124 63.200 0.006 0.000 0.776 315 S HN 0.099 nan 8.310 nan 0.000 0.514 316 L N 0.234 121.463 121.223 0.012 0.000 2.567 316 L HA 0.294 4.634 4.340 -0.000 0.000 0.225 316 L C 2.695 179.581 176.870 0.027 0.000 1.119 316 L CA 0.012 54.857 54.840 0.008 0.000 0.871 316 L CB -0.118 41.936 42.059 -0.009 0.000 1.036 316 L HN 0.272 nan 8.230 nan 0.000 0.459 317 R N 0.663 121.188 120.500 0.042 0.000 2.073 317 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 317 R C -0.425 175.931 176.300 0.093 0.000 1.120 317 R CA 1.091 57.235 56.100 0.072 0.000 0.967 317 R CB -1.287 29.051 30.300 0.064 0.000 0.862 317 R HN 0.316 nan 8.270 nan 0.000 0.436 318 P HA -0.084 nan 4.420 nan 0.000 0.220 318 P C 0.609 177.959 177.300 0.085 0.000 1.148 318 P CA 1.317 64.462 63.100 0.075 0.000 0.803 318 P CB 0.069 31.799 31.700 0.050 0.000 0.782 319 A N -1.026 121.834 122.820 0.065 0.000 2.235 319 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 319 A C 1.757 179.385 177.584 0.073 0.000 1.172 319 A CA 0.557 52.625 52.037 0.052 0.000 0.786 319 A CB -0.999 18.011 19.000 0.017 0.000 0.804 319 A HN 0.077 nan 8.150 nan 0.000 0.479 320 L N -0.928 120.380 121.223 0.141 0.000 2.616 320 L HA 0.144 4.484 4.340 -0.000 0.000 0.229 320 L C 1.088 178.180 176.870 0.370 0.000 1.110 320 L CA 0.812 55.792 54.840 0.232 0.000 0.884 320 L CB -0.245 42.033 42.059 0.364 0.000 1.115 320 L HN 0.213 nan 8.230 nan 0.000 0.481 321 D N 0.601 121.162 120.400 0.269 0.000 2.133 321 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 321 D C -0.696 175.724 176.300 0.201 0.000 0.997 321 D CA 1.741 55.887 54.000 0.243 0.000 0.840 321 D CB -0.987 39.901 40.800 0.146 0.000 0.947 321 D HN 0.282 nan 8.370 nan 0.000 0.452 322 P HA -0.070 nan 4.420 nan 0.000 0.227 322 P C 1.577 178.924 177.300 0.079 0.000 1.161 322 P CA 0.500 63.655 63.100 0.091 0.000 0.788 322 P CB -0.094 31.644 31.700 0.063 0.000 0.822 323 F N 0.677 120.577 119.950 -0.083 0.000 2.113 323 F HA -0.104 4.423 4.527 0.000 0.000 0.297 323 F C 1.761 177.412 175.800 -0.249 0.000 1.103 323 F CA 1.505 59.363 58.000 -0.237 0.000 1.248 323 F CB -0.840 37.909 39.000 -0.418 0.000 0.999 323 F HN -0.302 nan 8.300 nan 0.000 0.475 324 F N -0.216 119.752 119.950 0.030 0.000 2.512 324 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 324 F C 2.608 178.369 175.800 -0.066 0.000 1.110 324 F CA 0.982 58.939 58.000 -0.071 0.000 1.446 324 F CB -1.124 37.922 39.000 0.076 0.000 1.092 324 F HN -0.113 nan 8.300 nan 0.000 0.554 325 S N -0.076 115.689 115.700 0.107 0.000 2.383 325 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 325 S C 1.577 176.168 174.600 -0.016 0.000 1.026 325 S CA 1.383 59.610 58.200 0.046 0.000 0.981 325 S CB -0.258 62.971 63.200 0.048 0.000 0.818 325 S HN 0.301 nan 8.310 nan 0.000 0.472 326 D N 1.528 121.890 120.400 -0.063 0.000 2.144 326 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 326 D C 1.828 178.063 176.300 -0.108 0.000 0.984 326 D CA 0.706 54.652 54.000 -0.091 0.000 0.834 326 D CB -0.330 40.402 40.800 -0.113 0.000 0.955 326 D HN 0.307 nan 8.370 nan 0.000 0.465 327 L N 0.551 121.682 121.223 -0.153 0.000 2.093 327 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 327 L C 2.833 179.688 176.870 -0.026 0.000 1.085 327 L CA 1.627 56.409 54.840 -0.096 0.000 0.755 327 L CB -0.694 41.283 42.059 -0.137 0.000 0.904 327 L HN 0.089 nan 8.230 nan 0.000 0.435 328 E N 0.509 120.704 120.200 -0.008 0.000 2.077 328 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 328 E C 2.261 178.841 176.600 -0.034 0.000 0.989 328 E CA 1.421 57.817 56.400 -0.006 0.000 0.800 328 E CB -0.790 28.915 29.700 0.009 0.000 0.746 328 E HN 0.567 nan 8.360 nan 0.000 0.452 329 A N 1.708 124.500 122.820 -0.046 0.000 1.865 329 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 329 A C 2.142 179.651 177.584 -0.125 0.000 1.191 329 A CA 2.046 54.042 52.037 -0.068 0.000 0.623 329 A CB -0.563 18.401 19.000 -0.061 0.000 0.826 329 A HN 0.464 nan 8.150 nan 0.000 0.444 330 D N -0.419 119.888 120.400 -0.155 0.000 2.116 330 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 330 D C 1.862 177.963 176.300 -0.332 0.000 0.998 330 D CA 1.639 55.438 54.000 -0.335 0.000 0.836 330 D CB -0.337 40.370 40.800 -0.156 0.000 0.951 330 D HN 0.571 nan 8.370 nan 0.000 0.449 331 K N 0.557 120.906 120.400 -0.085 0.000 2.020 331 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 331 K C 2.465 179.078 176.600 0.022 0.000 1.050 331 K CA 2.161 58.456 56.287 0.014 0.000 0.929 331 K CB -0.044 32.467 32.500 0.019 0.000 0.714 331 K HN 0.067 nan 8.250 nan 0.000 0.443 332 R N 1.098 121.586 120.500 -0.021 0.000 2.096 332 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 332 R C 2.278 178.598 176.300 0.034 0.000 1.139 332 R CA 1.918 58.022 56.100 0.008 0.000 0.952 332 R CB -1.612 28.676 30.300 -0.020 0.000 0.854 332 R HN 0.374 nan 8.270 nan 0.000 0.436 333 L N 0.144 121.331 121.223 -0.059 0.000 2.017 333 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 333 L C 2.334 179.235 176.870 0.052 0.000 1.073 333 L CA 2.477 57.282 54.840 -0.058 0.000 0.745 333 L CB -0.665 41.281 42.059 -0.188 0.000 0.894 333 L HN 0.684 nan 8.230 nan 0.000 0.432 334 H N -2.409 116.706 119.070 0.075 0.000 2.423 334 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 334 H C 2.022 177.413 175.328 0.104 0.000 1.075 334 H CA 0.981 57.070 56.048 0.069 0.000 1.342 334 H CB -0.023 29.767 29.762 0.047 0.000 1.395 334 H HN 0.506 nan 8.280 nan 0.000 0.530 335 H N 1.722 120.880 119.070 0.147 0.000 2.293 335 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 335 H C 2.150 177.534 175.328 0.094 0.000 1.082 335 H CA 1.340 57.454 56.048 0.110 0.000 1.308 335 H CB 0.203 29.998 29.762 0.055 0.000 1.375 335 H HN 0.268 nan 8.280 nan 0.000 0.495 336 R N 0.275 120.837 120.500 0.103 0.000 2.094 336 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 336 R C 2.740 179.046 176.300 0.011 0.000 1.137 336 R CA 2.067 58.188 56.100 0.035 0.000 0.943 336 R CB -0.229 30.110 30.300 0.065 0.000 0.850 336 R HN 0.532 nan 8.270 nan 0.000 0.433 337 Q N -0.646 119.198 119.800 0.073 0.000 2.061 337 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 337 Q C 1.917 177.982 176.000 0.108 0.000 0.984 337 Q CA 1.693 57.552 55.803 0.092 0.000 0.846 337 Q CB -0.210 28.608 28.738 0.134 0.000 0.902 337 Q HN 0.242 nan 8.270 nan 0.000 0.421 338 F N 0.239 120.149 119.950 -0.066 0.000 2.186 338 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 338 F C 1.991 177.716 175.800 -0.124 0.000 1.090 338 F CA 0.586 58.529 58.000 -0.094 0.000 1.307 338 F CB -0.335 38.576 39.000 -0.147 0.000 1.019 338 F HN 0.103 nan 8.300 nan 0.000 0.489 339 C N 0.219 119.352 119.300 -0.278 0.000 2.440 339 C HA -0.115 4.345 4.460 -0.000 0.000 0.278 339 C C 2.847 177.671 174.990 -0.276 0.000 1.295 339 C CA 1.111 59.903 59.018 -0.377 0.000 1.738 339 C CB -1.327 26.185 27.740 -0.379 0.000 1.987 339 C HN 0.478 nan 8.230 nan 0.000 0.492 340 R N -0.318 120.088 120.500 -0.156 0.000 2.081 340 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 340 R C 2.265 178.497 176.300 -0.114 0.000 1.131 340 R CA 1.770 57.812 56.100 -0.097 0.000 0.960 340 R CB -0.571 29.713 30.300 -0.027 0.000 0.856 340 R HN 0.647 nan 8.270 nan 0.000 0.436 341 Y N 1.040 121.201 120.300 -0.232 0.000 2.145 341 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 341 Y C 1.778 177.459 175.900 -0.365 0.000 1.145 341 Y CA 1.649 59.602 58.100 -0.245 0.000 1.148 341 Y CB -0.264 38.063 38.460 -0.221 0.000 0.981 341 Y HN 0.032 nan 8.280 nan 0.000 0.507 342 L N -0.059 120.725 121.223 -0.732 0.000 2.265 342 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 342 L C 1.899 178.539 176.870 -0.383 0.000 1.117 342 L CA 1.808 56.143 54.840 -0.842 0.000 0.782 342 L CB -0.727 40.824 42.059 -0.846 0.000 0.914 342 L HN 0.452 nan 8.230 nan 0.000 0.441 343 T N -4.318 110.065 114.554 -0.285 0.000 3.054 343 T HA 0.239 4.589 4.350 -0.000 0.000 0.255 343 T C 0.858 175.490 174.700 -0.114 0.000 1.035 343 T CA 0.084 62.095 62.100 -0.147 0.000 0.941 343 T CB 0.225 69.017 68.868 -0.126 0.000 1.026 343 T HN 0.195 nan 8.240 nan 0.000 0.533 344 G N 0.247 108.947 108.800 -0.167 0.000 2.557 344 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 344 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 344 G C 1.028 175.878 174.900 -0.082 0.000 1.237 344 G CA -0.276 44.752 45.100 -0.121 0.000 0.978 344 G HN 0.396 nan 8.290 nan 0.000 0.498 345 R N -0.966 119.506 120.500 -0.045 0.000 2.100 345 R HA 0.162 4.502 4.340 -0.000 0.000 0.220 345 R C 2.093 178.398 176.300 0.009 0.000 1.091 345 R CA 1.771 57.863 56.100 -0.013 0.000 0.986 345 R CB -1.268 29.034 30.300 0.003 0.000 0.888 345 R HN 0.784 nan 8.270 nan 0.000 0.444 346 E N -0.920 119.289 120.200 0.015 0.000 2.051 346 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 346 E C 1.886 178.538 176.600 0.087 0.000 0.991 346 E CA 1.607 58.051 56.400 0.073 0.000 0.799 346 E CB -0.303 29.469 29.700 0.119 0.000 0.748 346 E HN 0.674 nan 8.360 nan 0.000 0.449 347 Y N 1.438 121.607 120.300 -0.220 0.000 2.145 347 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 347 Y C 2.610 178.509 175.900 -0.002 0.000 1.145 347 Y CA 2.195 60.173 58.100 -0.204 0.000 1.148 347 Y CB -0.602 37.464 38.460 -0.656 0.000 0.981 347 Y HN 0.183 nan 8.280 nan 0.000 0.507 348 S N -0.789 114.837 115.700 -0.124 0.000 2.406 348 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 348 S C 2.299 176.843 174.600 -0.093 0.000 1.020 348 S CA 0.821 58.921 58.200 -0.167 0.000 0.965 348 S CB -1.286 61.878 63.200 -0.060 0.000 0.798 348 S HN 0.529 nan 8.310 nan 0.000 0.488 349 G N 0.747 109.545 108.800 -0.003 0.000 2.402 349 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 349 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 349 G C 1.175 176.146 174.900 0.119 0.000 1.162 349 G CA 0.735 45.868 45.100 0.055 0.000 0.777 349 G HN 0.518 nan 8.290 nan 0.000 0.539 350 F N 0.980 120.929 119.950 -0.001 0.000 2.113 350 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 350 F C 2.615 178.407 175.800 -0.013 0.000 1.103 350 F CA 1.406 59.438 58.000 0.055 0.000 1.248 350 F CB -0.006 38.972 39.000 -0.037 0.000 0.999 350 F HN -0.020 nan 8.300 nan 0.000 0.475 351 M N 0.070 119.546 119.600 -0.205 0.000 2.159 351 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 351 M C 2.131 178.299 176.300 -0.220 0.000 1.063 351 M CA 1.723 56.829 55.300 -0.322 0.000 1.110 351 M CB -1.807 30.538 32.600 -0.425 0.000 1.374 351 M HN 0.131 nan 8.290 nan 0.000 0.411 352 T N 0.535 115.004 114.554 -0.141 0.000 2.708 352 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 352 T C 2.076 176.741 174.700 -0.059 0.000 1.037 352 T CA 1.850 63.900 62.100 -0.083 0.000 1.146 352 T CB -0.141 68.695 68.868 -0.053 0.000 0.865 352 T HN 0.364 nan 8.240 nan 0.000 0.435 353 S N 1.301 116.981 115.700 -0.033 0.000 2.383 353 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 353 S C 1.915 176.536 174.600 0.035 0.000 1.026 353 S CA 0.540 58.730 58.200 -0.017 0.000 0.981 353 S CB -0.440 62.754 63.200 -0.010 0.000 0.818 353 S HN 0.237 nan 8.310 nan 0.000 0.472 354 L N 2.433 123.643 121.223 -0.022 0.000 2.017 354 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 354 L C 2.533 179.395 176.870 -0.012 0.000 1.073 354 L CA 2.482 57.287 54.840 -0.058 0.000 0.745 354 L CB -1.128 40.632 42.059 -0.498 0.000 0.894 354 L HN 0.276 nan 8.230 nan 0.000 0.432 355 K N -0.255 120.105 120.400 -0.066 0.000 2.057 355 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 355 K C 2.146 178.731 176.600 -0.024 0.000 1.049 355 K CA 1.991 58.249 56.287 -0.049 0.000 0.931 355 K CB -1.823 30.643 32.500 -0.058 0.000 0.714 355 K HN 0.626 nan 8.250 nan 0.000 0.440 356 E N 0.173 120.367 120.200 -0.009 0.000 2.058 356 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 356 E C 1.900 178.513 176.600 0.022 0.000 0.997 356 E CA 1.593 57.993 56.400 -0.000 0.000 0.801 356 E CB -0.835 28.863 29.700 -0.003 0.000 0.746 356 E HN 0.736 nan 8.360 nan 0.000 0.450 357 F N 1.600 121.499 119.950 -0.085 0.000 2.102 357 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 357 F C 2.368 178.132 175.800 -0.059 0.000 1.105 357 F CA 1.915 59.866 58.000 -0.083 0.000 1.239 357 F CB -0.174 38.760 39.000 -0.110 0.000 0.991 357 F HN 0.292 nan 8.300 nan 0.000 0.474 358 I N -1.003 119.434 120.570 -0.222 0.000 3.001 358 I HA 0.063 4.233 4.170 -0.000 0.000 0.268 358 I C 1.936 177.933 176.117 -0.200 0.000 1.267 358 I CA 1.170 62.291 61.300 -0.300 0.000 1.472 358 I CB -1.151 36.768 38.000 -0.135 0.000 1.089 358 I HN 0.151 nan 8.210 nan 0.000 0.468 359 A N 0.979 123.714 122.820 -0.142 0.000 2.167 359 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 359 A C 0.939 178.471 177.584 -0.088 0.000 1.151 359 A CA 0.245 52.230 52.037 -0.087 0.000 0.735 359 A CB -0.503 18.466 19.000 -0.052 0.000 0.802 359 A HN 0.593 nan 8.150 nan 0.000 0.467 360 E N -0.079 120.031 120.200 -0.150 0.000 2.129 360 E HA 0.341 4.691 4.350 -0.000 0.000 0.283 360 E C 1.034 177.622 176.600 -0.020 0.000 1.080 360 E CA 0.001 56.345 56.400 -0.093 0.000 0.867 360 E CB 0.948 30.572 29.700 -0.127 0.000 1.056 360 E HN 0.338 nan 8.360 nan 0.000 0.404 361 G N 3.559 112.377 108.800 0.031 0.000 2.813 361 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.209 361 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.209 361 G C 0.498 175.477 174.900 0.131 0.000 1.150 361 G CA -0.136 45.025 45.100 0.102 0.000 0.785 361 G HN 0.582 nan 8.290 nan 0.000 0.535 362 E N 0.719 120.958 120.200 0.064 0.000 2.373 362 E HA 0.264 4.614 4.350 -0.000 0.000 0.267 362 E C -0.193 176.343 176.600 -0.106 0.000 1.032 362 E CA -0.675 55.723 56.400 -0.003 0.000 0.889 362 E CB 0.593 30.292 29.700 -0.000 0.000 0.984 362 E HN 0.035 nan 8.360 nan 0.000 0.425 363 L N 5.037 126.154 121.223 -0.176 0.000 2.456 363 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 363 L C -1.520 175.225 176.870 -0.208 0.000 1.189 363 L CA -1.637 53.007 54.840 -0.326 0.000 0.846 363 L CB 0.254 42.198 42.059 -0.192 0.000 1.111 363 L HN 0.681 nan 8.230 nan 0.000 0.475 364 P HA 0.077 nan 4.420 nan 0.000 0.278 364 P C -0.994 176.291 177.300 -0.025 0.000 1.266 364 P CA -0.657 62.425 63.100 -0.030 0.000 0.807 364 P CB 0.625 32.369 31.700 0.073 0.000 1.094 365 D N 1.381 121.790 120.400 0.016 0.000 2.472 365 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 365 D C -1.241 175.066 176.300 0.012 0.000 1.174 365 D CA -1.249 52.758 54.000 0.012 0.000 0.883 365 D CB 0.516 41.331 40.800 0.025 0.000 1.149 365 D HN 0.172 nan 8.370 nan 0.000 0.488 366 P HA -0.029 nan 4.420 nan 0.000 0.242 366 P C 0.841 178.150 177.300 0.015 0.000 1.197 366 P CA 0.609 63.711 63.100 0.003 0.000 0.765 366 P CB 0.168 31.865 31.700 -0.006 0.000 0.936 367 E N 0.739 120.950 120.200 0.019 0.000 2.107 367 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 367 E C 1.707 178.325 176.600 0.030 0.000 0.982 367 E CA 1.979 58.392 56.400 0.022 0.000 0.809 367 E CB -1.649 28.064 29.700 0.020 0.000 0.756 367 E HN 0.461 nan 8.360 nan 0.000 0.459 368 T N -4.237 110.340 114.554 0.038 0.000 3.044 368 T HA 0.658 5.008 4.350 -0.000 0.000 0.260 368 T C 0.724 175.463 174.700 0.064 0.000 1.019 368 T CA 0.464 62.594 62.100 0.050 0.000 0.921 368 T CB 0.807 69.707 68.868 0.054 0.000 1.053 368 T HN 0.757 nan 8.240 nan 0.000 0.533 369 A N 2.650 125.503 122.820 0.055 0.000 3.355 369 A HA 0.580 4.900 4.320 -0.000 0.000 0.290 369 A C -1.830 175.773 177.584 0.032 0.000 0.973 369 A CA -1.077 50.996 52.037 0.059 0.000 0.933 369 A CB 0.775 19.819 19.000 0.073 0.000 1.138 369 A HN 0.165 nan 8.150 nan 0.000 0.490 370 P HA -0.102 nan 4.420 nan 0.000 0.226 370 P C 1.118 178.429 177.300 0.019 0.000 1.153 370 P CA 0.615 63.728 63.100 0.023 0.000 0.777 370 P CB 0.353 32.069 31.700 0.028 0.000 0.794 371 L N -0.604 120.634 121.223 0.024 0.000 2.446 371 L HA 0.256 4.596 4.340 -0.000 0.000 0.219 371 L C 2.448 179.325 176.870 0.013 0.000 1.116 371 L CA 0.741 55.596 54.840 0.025 0.000 0.844 371 L CB -1.214 40.870 42.059 0.042 0.000 0.970 371 L HN -0.143 nan 8.230 nan 0.000 0.457 372 A N 0.034 122.849 122.820 -0.008 0.000 1.903 372 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 372 A C 2.288 179.865 177.584 -0.013 0.000 1.191 372 A CA 2.083 54.104 52.037 -0.028 0.000 0.638 372 A CB -1.047 17.897 19.000 -0.093 0.000 0.823 372 A HN 0.477 nan 8.150 nan 0.000 0.451 373 A N -0.883 121.923 122.820 -0.023 0.000 2.208 373 A HA 0.177 4.497 4.320 -0.000 0.000 0.209 373 A C 0.666 178.253 177.584 0.005 0.000 1.161 373 A CA -0.026 52.002 52.037 -0.016 0.000 0.782 373 A CB -0.148 18.837 19.000 -0.025 0.000 0.816 373 A HN 0.475 nan 8.150 nan 0.000 0.477 374 E N 1.045 121.253 120.200 0.013 0.000 2.398 374 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 374 E C -2.538 174.075 176.600 0.023 0.000 1.046 374 E CA -1.863 54.547 56.400 0.017 0.000 0.908 374 E CB -0.043 29.671 29.700 0.022 0.000 0.963 374 E HN 0.159 nan 8.360 nan 0.000 0.431 375 P HA 0.044 nan 4.420 nan 0.000 0.271 375 P C 0.570 177.869 177.300 -0.002 0.000 1.216 375 P CA 0.099 63.207 63.100 0.014 0.000 0.771 375 P CB 0.565 32.272 31.700 0.011 0.000 0.864 376 T N 2.068 116.618 114.554 -0.006 0.000 2.720 376 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 376 T C 2.030 176.635 174.700 -0.158 0.000 1.037 376 T CA 2.077 64.154 62.100 -0.038 0.000 1.144 376 T CB -0.943 67.910 68.868 -0.024 0.000 0.864 376 T HN 0.625 nan 8.240 nan 0.000 0.444 377 G N 1.176 109.896 108.800 -0.132 0.000 2.476 377 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 377 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 377 G C 1.525 176.343 174.900 -0.137 0.000 1.164 377 G CA 1.731 46.742 45.100 -0.148 0.000 0.768 377 G HN 0.644 nan 8.290 nan 0.000 0.560 378 D N -0.091 120.259 120.400 -0.083 0.000 2.149 378 D HA 0.096 4.736 4.640 -0.000 0.000 0.201 378 D C 2.565 178.822 176.300 -0.072 0.000 0.972 378 D CA 1.273 55.239 54.000 -0.057 0.000 0.835 378 D CB -0.378 40.407 40.800 -0.025 0.000 0.966 378 D HN 0.221 nan 8.370 nan 0.000 0.476 379 V N 0.919 120.784 119.914 -0.082 0.000 2.343 379 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 379 V C 3.241 179.227 176.094 -0.180 0.000 1.051 379 V CA 1.845 64.111 62.300 -0.056 0.000 1.036 379 V CB -0.704 31.137 31.823 0.030 0.000 0.654 379 V HN 0.638 nan 8.190 nan 0.000 0.451 380 A N 0.080 122.597 122.820 -0.505 0.000 1.877 380 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 380 A C 2.457 179.865 177.584 -0.293 0.000 1.186 380 A CA 2.069 53.535 52.037 -0.952 0.000 0.620 380 A CB -0.875 17.302 19.000 -1.373 0.000 0.822 380 A HN 0.559 nan 8.150 nan 0.000 0.443 381 A N -0.441 122.287 122.820 -0.153 0.000 1.883 381 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 381 A C 2.407 179.980 177.584 -0.019 0.000 1.186 381 A CA 3.140 55.151 52.037 -0.044 0.000 0.624 381 A CB -0.981 18.002 19.000 -0.029 0.000 0.822 381 A HN 0.718 nan 8.150 nan 0.000 0.444 382 K N -0.642 119.745 120.400 -0.022 0.000 2.025 382 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 382 K C 2.264 178.886 176.600 0.036 0.000 1.049 382 K CA 2.327 58.619 56.287 0.007 0.000 0.933 382 K CB -1.902 30.605 32.500 0.013 0.000 0.714 382 K HN 0.851 nan 8.250 nan 0.000 0.438 383 T N -0.762 113.832 114.554 0.066 0.000 2.821 383 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 383 T C 2.136 176.922 174.700 0.144 0.000 1.046 383 T CA 1.351 63.530 62.100 0.133 0.000 1.139 383 T CB -0.369 68.642 68.868 0.239 0.000 0.871 383 T HN 0.362 nan 8.240 nan 0.000 0.454 384 I N 0.913 121.573 120.570 0.151 0.000 2.226 384 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 384 I C 3.213 179.361 176.117 0.052 0.000 1.100 384 I CA 1.243 62.641 61.300 0.164 0.000 1.374 384 I CB -0.268 37.866 38.000 0.223 0.000 1.057 384 I HN 0.153 nan 8.210 nan 0.000 0.413 385 R N 0.913 121.423 120.500 0.016 0.000 2.073 385 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 385 R C 2.700 178.972 176.300 -0.046 0.000 1.134 385 R CA 1.972 58.045 56.100 -0.046 0.000 0.952 385 R CB -0.595 29.686 30.300 -0.031 0.000 0.850 385 R HN 0.335 nan 8.270 nan 0.000 0.433 386 K N 0.903 121.299 120.400 -0.005 0.000 2.074 386 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 386 K C 2.103 178.694 176.600 -0.015 0.000 1.048 386 K CA 1.771 58.057 56.287 -0.003 0.000 0.926 386 K CB -1.053 31.463 32.500 0.026 0.000 0.713 386 K HN 0.386 nan 8.250 nan 0.000 0.444 387 A N 0.440 123.266 122.820 0.009 0.000 1.898 387 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 387 A C 2.418 179.980 177.584 -0.037 0.000 1.181 387 A CA 1.636 53.678 52.037 0.009 0.000 0.620 387 A CB -0.416 18.627 19.000 0.070 0.000 0.819 387 A HN 0.605 nan 8.150 nan 0.000 0.442 388 L N 0.201 121.366 121.223 -0.097 0.000 2.042 388 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 388 L C 2.708 179.511 176.870 -0.111 0.000 1.076 388 L CA 3.216 57.943 54.840 -0.189 0.000 0.749 388 L CB -0.851 40.880 42.059 -0.546 0.000 0.893 388 L HN 0.396 nan 8.230 nan 0.000 0.432 389 K N -0.009 120.330 120.400 -0.102 0.000 2.103 389 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 389 K C 2.359 178.922 176.600 -0.061 0.000 1.048 389 K CA 2.321 58.571 56.287 -0.062 0.000 0.930 389 K CB -1.631 30.839 32.500 -0.050 0.000 0.716 389 K HN 0.601 nan 8.250 nan 0.000 0.444 390 K N 0.522 120.854 120.400 -0.113 0.000 2.032 390 K HA 0.001 4.321 4.320 -0.000 0.000 0.209 390 K C 2.479 178.928 176.600 -0.250 0.000 1.048 390 K CA 1.695 57.818 56.287 -0.273 0.000 0.927 390 K CB -1.229 31.105 32.500 -0.276 0.000 0.712 390 K HN 0.275 nan 8.250 nan 0.000 0.441 391 V N 1.243 121.122 119.914 -0.058 0.000 2.332 391 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 391 V C 2.556 178.813 176.094 0.272 0.000 1.055 391 V CA 1.961 64.321 62.300 0.099 0.000 1.038 391 V CB -0.405 31.511 31.823 0.155 0.000 0.651 391 V HN 0.518 nan 8.190 nan 0.000 0.450 392 L N -0.965 120.406 121.223 0.246 0.000 2.095 392 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 392 L C 2.433 179.481 176.870 0.297 0.000 1.080 392 L CA 0.805 55.868 54.840 0.372 0.000 0.759 392 L CB -0.620 41.549 42.059 0.184 0.000 0.914 392 L HN 0.161 nan 8.230 nan 0.000 0.439 393 V N -0.509 119.501 119.914 0.160 0.000 2.295 393 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 393 V C 2.363 178.597 176.094 0.233 0.000 1.049 393 V CA 1.869 64.269 62.300 0.167 0.000 1.024 393 V CB -0.865 31.039 31.823 0.134 0.000 0.648 393 V HN 0.475 nan 8.190 nan 0.000 0.447 394 H N -0.006 119.086 119.070 0.036 0.000 2.321 394 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 394 H C 2.419 177.685 175.328 -0.104 0.000 1.087 394 H CA 0.970 57.006 56.048 -0.020 0.000 1.319 394 H CB -0.318 29.433 29.762 -0.019 0.000 1.379 394 H HN 0.517 nan 8.280 nan 0.000 0.501 395 G N 1.141 109.907 108.800 -0.057 0.000 2.440 395 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 395 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 395 G C 1.057 175.637 174.900 -0.533 0.000 1.154 395 G CA 0.209 44.865 45.100 -0.739 0.000 0.767 395 G HN 0.241 nan 8.290 nan 0.000 0.552 404 D N -0.914 119.427 120.400 -0.099 0.000 4.429 404 D HA -0.319 4.321 4.640 -0.000 0.000 0.235 404 D C 1.758 178.111 176.300 0.088 0.000 1.091 404 D CA 2.847 56.920 54.000 0.121 0.000 2.197 404 D CB -1.303 39.592 40.800 0.159 0.000 1.181 404 D HN 1.370 nan 8.370 nan 0.000 0.415 405 A N 0.905 123.738 122.820 0.022 0.000 1.873 405 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 405 A C 2.058 179.638 177.584 -0.007 0.000 1.186 405 A CA 2.266 54.317 52.037 0.024 0.000 0.616 405 A CB -0.484 18.513 19.000 -0.004 0.000 0.823 405 A HN 0.505 nan 8.150 nan 0.000 0.442 406 E N -0.403 119.739 120.200 -0.097 0.000 2.118 406 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 406 E C 1.823 178.280 176.600 -0.238 0.000 0.992 406 E CA 1.332 57.626 56.400 -0.178 0.000 0.804 406 E CB -0.236 29.318 29.700 -0.243 0.000 0.741 406 E HN 0.639 nan 8.360 nan 0.000 0.458 407 L N -0.766 120.286 121.223 -0.286 0.000 2.270 407 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 407 L C 2.350 179.185 176.870 -0.059 0.000 1.104 407 L CA 0.678 55.305 54.840 -0.355 0.000 0.804 407 L CB -0.197 41.430 42.059 -0.720 0.000 0.937 407 L HN 0.151 nan 8.230 nan 0.000 0.450 408 H N 0.517 119.581 119.070 -0.011 0.000 2.363 408 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 408 H C 2.245 177.585 175.328 0.020 0.000 1.074 408 H CA 2.090 58.167 56.048 0.049 0.000 1.354 408 H CB 0.225 30.026 29.762 0.064 0.000 1.397 408 H HN 0.306 nan 8.280 nan 0.000 0.516 409 E N 0.774 120.976 120.200 0.003 0.000 2.047 409 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 409 E C 2.209 178.796 176.600 -0.021 0.000 0.987 409 E CA 1.206 57.598 56.400 -0.013 0.000 0.799 409 E CB -1.035 28.685 29.700 0.035 0.000 0.752 409 E HN 0.426 nan 8.360 nan 0.000 0.449 410 L N 0.434 121.635 121.223 -0.037 0.000 2.083 410 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 410 L C 2.665 179.510 176.870 -0.041 0.000 1.083 410 L CA 2.261 57.087 54.840 -0.023 0.000 0.752 410 L CB -0.268 41.748 42.059 -0.072 0.000 0.899 410 L HN 0.375 nan 8.230 nan 0.000 0.433 411 R N -0.515 119.940 120.500 -0.076 0.000 2.127 411 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 411 R C 2.208 178.445 176.300 -0.104 0.000 1.134 411 R CA 1.860 57.913 56.100 -0.077 0.000 0.975 411 R CB -0.316 29.945 30.300 -0.065 0.000 0.865 411 R HN 0.435 nan 8.270 nan 0.000 0.447 412 I N 0.673 121.162 120.570 -0.134 0.000 2.333 412 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 412 I C 1.633 177.720 176.117 -0.050 0.000 1.106 412 I CA 0.953 62.191 61.300 -0.104 0.000 1.411 412 I CB -0.276 37.654 38.000 -0.117 0.000 1.082 412 I HN 0.083 nan 8.210 nan 0.000 0.420 413 D N 0.631 121.013 120.400 -0.030 0.000 2.133 413 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 413 D C 2.259 178.544 176.300 -0.026 0.000 0.997 413 D CA 1.467 55.456 54.000 -0.018 0.000 0.840 413 D CB -0.492 40.301 40.800 -0.012 0.000 0.947 413 D HN 0.375 nan 8.370 nan 0.000 0.452 414 C N 0.539 119.812 119.300 -0.046 0.000 2.457 414 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 414 C C 2.925 177.851 174.990 -0.108 0.000 1.309 414 C CA 1.127 60.106 59.018 -0.066 0.000 1.735 414 C CB -0.881 26.806 27.740 -0.089 0.000 1.992 414 C HN 0.509 nan 8.230 nan 0.000 0.493 415 K N 1.287 121.596 120.400 -0.153 0.000 2.063 415 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 415 K C 1.797 178.190 176.600 -0.346 0.000 1.048 415 K CA 1.940 58.034 56.287 -0.322 0.000 0.928 415 K CB -0.671 31.674 32.500 -0.259 0.000 0.713 415 K HN 0.679 nan 8.250 nan 0.000 0.442 416 K N -0.466 119.881 120.400 -0.088 0.000 2.025 416 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 416 K C 2.236 178.889 176.600 0.089 0.000 1.049 416 K CA 1.131 57.456 56.287 0.063 0.000 0.933 416 K CB -0.306 32.244 32.500 0.083 0.000 0.714 416 K HN 0.228 nan 8.250 nan 0.000 0.438 417 L N 1.881 123.139 121.223 0.058 0.000 1.989 417 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 417 L C 2.372 179.324 176.870 0.135 0.000 1.071 417 L CA 1.733 56.645 54.840 0.120 0.000 0.749 417 L CB -0.482 41.643 42.059 0.111 0.000 0.890 417 L HN 0.083 nan 8.230 nan 0.000 0.431 418 R N -1.766 118.750 120.500 0.027 0.000 2.083 418 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 418 R C 2.318 178.664 176.300 0.076 0.000 1.137 418 R CA 2.111 58.212 56.100 0.003 0.000 0.951 418 R CB -0.520 29.698 30.300 -0.138 0.000 0.851 418 R HN 0.419 nan 8.270 nan 0.000 0.434 419 Y N 0.804 121.161 120.300 0.096 0.000 2.224 419 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 419 Y C 2.244 178.215 175.900 0.120 0.000 1.146 419 Y CA 0.858 59.006 58.100 0.080 0.000 1.182 419 Y CB -0.559 37.925 38.460 0.040 0.000 0.983 419 Y HN 0.052 nan 8.280 nan 0.000 0.524 420 L N -0.980 120.434 121.223 0.319 0.000 2.017 420 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 420 L C 2.326 179.415 176.870 0.365 0.000 1.073 420 L CA 1.206 56.249 54.840 0.338 0.000 0.745 420 L CB -0.757 41.539 42.059 0.394 0.000 0.894 420 L HN 0.205 nan 8.230 nan 0.000 0.432 421 L N -0.567 120.861 121.223 0.341 0.000 2.042 421 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 421 L C 2.487 179.519 176.870 0.269 0.000 1.076 421 L CA 1.412 56.453 54.840 0.336 0.000 0.749 421 L CB -0.452 41.756 42.059 0.249 0.000 0.893 421 L HN 0.296 nan 8.230 nan 0.000 0.432 422 E N -0.776 119.556 120.200 0.219 0.000 2.152 422 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 422 E C 1.954 178.636 176.600 0.137 0.000 0.983 422 E CA 0.860 57.362 56.400 0.169 0.000 0.818 422 E CB -0.067 29.745 29.700 0.187 0.000 0.758 422 E HN 0.350 nan 8.360 nan 0.000 0.467 423 F N 0.438 120.339 119.950 -0.082 0.000 2.113 423 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 423 F C 1.421 177.043 175.800 -0.297 0.000 1.103 423 F CA 1.180 59.011 58.000 -0.282 0.000 1.248 423 F CB -0.247 38.461 39.000 -0.486 0.000 0.999 423 F HN -0.086 nan 8.300 nan 0.000 0.475 424 F N 0.423 120.258 119.950 -0.193 0.000 2.797 424 F HA 0.322 4.849 4.527 -0.000 0.000 0.302 424 F C 2.340 177.874 175.800 -0.444 0.000 1.130 424 F CA 0.296 58.025 58.000 -0.452 0.000 1.387 424 F CB -1.453 37.378 39.000 -0.281 0.000 1.107 424 F HN 0.079 nan 8.300 nan 0.000 0.577 425 A N 0.424 123.240 122.820 -0.006 0.000 1.915 425 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 425 A C 2.403 179.923 177.584 -0.107 0.000 1.198 425 A CA 2.496 54.564 52.037 0.051 0.000 0.647 425 A CB -1.281 17.760 19.000 0.069 0.000 0.825 425 A HN 0.399 nan 8.150 nan 0.000 0.456 426 S N -0.386 115.208 115.700 -0.177 0.000 2.547 426 S HA 0.051 4.521 4.470 -0.000 0.000 0.235 426 S C 1.499 175.932 174.600 -0.278 0.000 0.980 426 S CA 1.152 59.243 58.200 -0.182 0.000 0.941 426 S CB -0.565 62.538 63.200 -0.161 0.000 0.763 426 S HN 0.483 nan 8.310 nan 0.000 0.532 427 L N -0.617 120.286 121.223 -0.533 0.000 2.418 427 L HA 0.287 4.627 4.340 -0.000 0.000 0.218 427 L C -0.079 176.492 176.870 -0.497 0.000 1.125 427 L CA 0.291 54.744 54.840 -0.645 0.000 0.835 427 L CB -0.179 41.304 42.059 -0.961 0.000 0.953 427 L HN 0.274 nan 8.230 nan 0.000 0.454 428 F N -0.779 119.143 119.950 -0.046 0.000 2.575 428 F HA 0.504 5.031 4.527 -0.000 0.000 0.330 428 F C -2.021 173.756 175.800 -0.039 0.000 1.056 428 F CA -3.754 54.220 58.000 -0.043 0.000 0.964 428 F CB -0.451 38.526 39.000 -0.038 0.000 1.258 428 F HN -0.306 nan 8.300 nan 0.000 0.484 429 P HA 0.077 nan 4.420 nan 0.000 0.265 429 P C -2.257 175.090 177.300 0.079 0.000 1.193 429 P CA -0.838 62.309 63.100 0.079 0.000 0.765 429 P CB 0.380 32.107 31.700 0.045 0.000 0.823 430 P HA -0.249 nan 4.420 nan 0.000 0.216 430 P C 1.693 179.008 177.300 0.025 0.000 1.154 430 P CA 2.654 65.776 63.100 0.038 0.000 0.865 430 P CB -0.451 31.260 31.700 0.020 0.000 0.789 431 K N -0.193 120.212 120.400 0.009 0.000 2.152 431 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 431 K C 2.214 178.795 176.600 -0.032 0.000 1.048 431 K CA 1.926 58.207 56.287 -0.010 0.000 0.933 431 K CB -1.744 30.747 32.500 -0.015 0.000 0.721 431 K HN 0.233 nan 8.250 nan 0.000 0.447 432 A N 0.926 123.727 122.820 -0.032 0.000 1.858 432 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 432 A C 2.655 180.163 177.584 -0.126 0.000 1.190 432 A CA 2.505 54.485 52.037 -0.095 0.000 0.617 432 A CB -1.007 17.929 19.000 -0.107 0.000 0.827 432 A HN 0.499 nan 8.150 nan 0.000 0.443 433 T N 0.534 115.064 114.554 -0.041 0.000 2.746 433 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 433 T C 2.205 176.884 174.700 -0.035 0.000 1.039 433 T CA 1.581 63.668 62.100 -0.021 0.000 1.142 433 T CB -0.556 68.379 68.868 0.112 0.000 0.866 433 T HN 0.602 nan 8.240 nan 0.000 0.444 434 A N 1.707 124.517 122.820 -0.016 0.000 1.865 434 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 434 A C 2.331 179.893 177.584 -0.036 0.000 1.191 434 A CA 1.831 53.860 52.037 -0.013 0.000 0.623 434 A CB -0.867 18.131 19.000 -0.005 0.000 0.826 434 A HN 0.541 nan 8.150 nan 0.000 0.444 435 Q N -0.772 118.992 119.800 -0.061 0.000 2.096 435 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 435 Q C 2.179 178.113 176.000 -0.111 0.000 0.982 435 Q CA 1.701 57.457 55.803 -0.078 0.000 0.850 435 Q CB -0.370 28.311 28.738 -0.095 0.000 0.901 435 Q HN 0.502 nan 8.270 nan 0.000 0.422 436 V N 0.814 120.615 119.914 -0.188 0.000 2.307 436 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 436 V C 2.128 178.168 176.094 -0.091 0.000 1.045 436 V CA 1.481 63.604 62.300 -0.295 0.000 1.024 436 V CB -0.350 31.122 31.823 -0.585 0.000 0.651 436 V HN 0.353 nan 8.190 nan 0.000 0.449 437 L N -0.162 121.035 121.223 -0.042 0.000 2.141 437 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 437 L C 3.052 179.941 176.870 0.031 0.000 1.094 437 L CA 1.748 56.601 54.840 0.021 0.000 0.763 437 L CB -0.757 41.318 42.059 0.025 0.000 0.908 437 L HN 0.403 nan 8.230 nan 0.000 0.437 438 R N 0.028 120.537 120.500 0.016 0.000 2.073 438 R HA -0.188 4.152 4.340 -0.000 0.000 0.229 438 R C 1.995 178.325 176.300 0.050 0.000 1.120 438 R CA 1.537 57.651 56.100 0.024 0.000 0.967 438 R CB -1.222 29.083 30.300 0.008 0.000 0.862 438 R HN 0.334 nan 8.270 nan 0.000 0.436 439 Q N -0.067 119.769 119.800 0.060 0.000 2.197 439 Q HA -0.052 4.288 4.340 -0.000 0.000 0.207 439 Q C 2.052 178.218 176.000 0.276 0.000 0.984 439 Q CA 2.322 58.204 55.803 0.132 0.000 0.869 439 Q CB -0.265 28.529 28.738 0.093 0.000 0.906 439 Q HN 0.696 nan 8.270 nan 0.000 0.426 440 M N -1.051 118.684 119.600 0.225 0.000 2.447 440 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 440 M C 2.247 178.535 176.300 -0.021 0.000 1.095 440 M CA 1.119 56.471 55.300 0.087 0.000 1.125 440 M CB -0.076 32.564 32.600 0.066 0.000 1.389 440 M HN 0.246 nan 8.290 nan 0.000 0.459 441 K N 0.875 121.292 120.400 0.027 0.000 2.032 441 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 441 K C 1.846 178.451 176.600 0.007 0.000 1.054 441 K CA 2.729 59.024 56.287 0.013 0.000 0.941 441 K CB -2.410 30.105 32.500 0.025 0.000 0.720 441 K HN 0.643 nan 8.250 nan 0.000 0.449 442 T N -0.933 113.634 114.554 0.021 0.000 2.867 442 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 442 T C 2.023 176.732 174.700 0.016 0.000 1.057 442 T CA 1.408 63.524 62.100 0.027 0.000 1.136 442 T CB -0.221 68.672 68.868 0.042 0.000 0.874 442 T HN 0.287 nan 8.240 nan 0.000 0.466 443 L N 1.111 122.316 121.223 -0.030 0.000 2.056 443 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 443 L C 2.747 179.605 176.870 -0.020 0.000 1.078 443 L CA 1.707 56.519 54.840 -0.048 0.000 0.749 443 L CB -0.859 41.060 42.059 -0.233 0.000 0.901 443 L HN 0.290 nan 8.230 nan 0.000 0.433 444 Q N -0.805 118.959 119.800 -0.060 0.000 2.119 444 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 444 Q C 1.761 177.764 176.000 0.004 0.000 0.972 444 Q CA 1.549 57.330 55.803 -0.035 0.000 0.847 444 Q CB -0.149 28.558 28.738 -0.053 0.000 0.903 444 Q HN 0.558 nan 8.270 nan 0.000 0.433 445 D N 0.398 120.806 120.400 0.013 0.000 2.117 445 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 445 D C 1.517 177.847 176.300 0.050 0.000 0.982 445 D CA 0.701 54.718 54.000 0.027 0.000 0.828 445 D CB -0.414 40.401 40.800 0.025 0.000 0.967 445 D HN 0.246 nan 8.370 nan 0.000 0.464 446 N N 0.675 119.416 118.700 0.068 0.000 2.013 446 N HA -0.138 4.602 4.740 -0.000 0.000 0.195 446 N C 2.066 177.653 175.510 0.129 0.000 1.051 446 N CA 0.994 54.108 53.050 0.106 0.000 0.851 446 N CB -0.149 38.426 38.487 0.147 0.000 1.044 446 N HN 0.121 nan 8.380 nan 0.000 0.422 447 L N 0.411 121.702 121.223 0.114 0.000 2.046 447 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 447 L C 2.735 179.680 176.870 0.125 0.000 1.077 447 L CA 1.381 56.282 54.840 0.101 0.000 0.747 447 L CB -0.984 41.104 42.059 0.049 0.000 0.896 447 L HN 0.294 nan 8.230 nan 0.000 0.432 448 G N 0.282 109.128 108.800 0.077 0.000 2.459 448 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 448 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 448 G C 1.726 176.670 174.900 0.074 0.000 1.183 448 G CA 1.513 46.649 45.100 0.060 0.000 0.776 448 G HN 0.459 nan 8.290 nan 0.000 0.552 449 T N -1.031 113.570 114.554 0.078 0.000 2.746 449 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 449 T C 2.149 176.903 174.700 0.089 0.000 1.039 449 T CA 1.381 63.521 62.100 0.067 0.000 1.142 449 T CB -0.507 68.395 68.868 0.056 0.000 0.866 449 T HN 0.179 nan 8.240 nan 0.000 0.444 450 F N 2.099 122.048 119.950 -0.003 0.000 2.126 450 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 450 F C 2.237 178.044 175.800 0.011 0.000 1.096 450 F CA 1.164 59.158 58.000 -0.010 0.000 1.255 450 F CB -0.393 38.589 39.000 -0.029 0.000 0.997 450 F HN 0.014 nan 8.300 nan 0.000 0.479 451 V N 0.009 119.982 119.914 0.098 0.000 2.488 451 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 451 V C 2.010 178.090 176.094 -0.022 0.000 1.046 451 V CA 1.985 64.311 62.300 0.042 0.000 1.053 451 V CB -0.686 31.252 31.823 0.192 0.000 0.679 451 V HN 0.310 nan 8.190 nan 0.000 0.458 452 D N 0.148 120.549 120.400 0.002 0.000 2.178 452 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 452 D C 1.980 178.276 176.300 -0.006 0.000 0.980 452 D CA 1.293 55.294 54.000 0.002 0.000 0.842 452 D CB -0.080 40.720 40.800 0.001 0.000 0.948 452 D HN 0.389 nan 8.370 nan 0.000 0.472 453 L N -0.433 120.752 121.223 -0.064 0.000 2.072 453 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 453 L C 2.517 179.321 176.870 -0.110 0.000 1.079 453 L CA 1.250 56.045 54.840 -0.074 0.000 0.752 453 L CB -0.759 41.223 42.059 -0.128 0.000 0.906 453 L HN 0.027 nan 8.230 nan 0.000 0.436 454 T N -0.212 114.192 114.554 -0.251 0.000 2.635 454 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 454 T C 2.018 176.692 174.700 -0.044 0.000 1.040 454 T CA 1.573 63.548 62.100 -0.207 0.000 1.156 454 T CB -0.403 68.286 68.868 -0.299 0.000 0.863 454 T HN 0.030 nan 8.240 nan 0.000 0.430 455 V N 1.583 121.497 119.914 -0.000 0.000 2.282 455 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 455 V C 2.694 178.904 176.094 0.193 0.000 1.057 455 V CA 1.895 64.249 62.300 0.090 0.000 1.032 455 V CB -0.713 31.163 31.823 0.088 0.000 0.645 455 V HN 0.547 nan 8.190 nan 0.000 0.447 456 Q N -1.164 118.762 119.800 0.209 0.000 2.084 456 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 456 Q C 2.263 178.417 176.000 0.256 0.000 0.978 456 Q CA 1.836 57.848 55.803 0.349 0.000 0.844 456 Q CB -0.238 28.710 28.738 0.350 0.000 0.898 456 Q HN 0.598 nan 8.270 nan 0.000 0.426 457 M N 0.548 120.229 119.600 0.134 0.000 2.086 457 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 457 M C 2.093 178.432 176.300 0.066 0.000 1.067 457 M CA 1.639 56.985 55.300 0.075 0.000 1.116 457 M CB -0.371 32.257 32.600 0.047 0.000 1.348 457 M HN 0.222 nan 8.290 nan 0.000 0.407 458 E N 0.082 120.327 120.200 0.075 0.000 2.118 458 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 458 E C 1.928 178.568 176.600 0.065 0.000 0.992 458 E CA 1.437 57.869 56.400 0.053 0.000 0.804 458 E CB -0.786 28.939 29.700 0.042 0.000 0.741 458 E HN 0.495 nan 8.360 nan 0.000 0.458 459 F N 1.979 121.922 119.950 -0.011 0.000 2.084 459 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 459 F C 2.151 177.886 175.800 -0.108 0.000 1.111 459 F CA 1.311 59.267 58.000 -0.073 0.000 1.224 459 F CB -0.137 38.773 39.000 -0.149 0.000 0.991 459 F HN -0.116 nan 8.300 nan 0.000 0.471 460 L N 0.180 121.467 121.223 0.106 0.000 2.042 460 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 460 L C 2.552 179.331 176.870 -0.151 0.000 1.076 460 L CA 1.810 56.627 54.840 -0.039 0.000 0.749 460 L CB -0.807 41.224 42.059 -0.046 0.000 0.893 460 L HN 0.286 nan 8.230 nan 0.000 0.432 461 Q N 0.146 119.880 119.800 -0.110 0.000 2.135 461 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 461 Q C 2.270 178.179 176.000 -0.153 0.000 0.981 461 Q CA 2.299 58.033 55.803 -0.115 0.000 0.856 461 Q CB -0.191 28.503 28.738 -0.074 0.000 0.902 461 Q HN 0.570 nan 8.270 nan 0.000 0.425 462 S N -0.470 115.102 115.700 -0.213 0.000 2.348 462 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 462 S C 1.996 176.434 174.600 -0.270 0.000 1.033 462 S CA 1.022 59.074 58.200 -0.247 0.000 1.010 462 S CB -0.462 62.558 63.200 -0.300 0.000 0.891 462 S HN 0.311 nan 8.310 nan 0.000 0.442 463 R N 0.962 121.239 120.500 -0.372 0.000 2.154 463 R HA 0.070 4.410 4.340 -0.000 0.000 0.248 463 R C 2.175 178.389 176.300 -0.143 0.000 1.155 463 R CA 1.240 57.193 56.100 -0.245 0.000 0.979 463 R CB -1.428 28.786 30.300 -0.143 0.000 0.869 463 R HN 0.514 nan 8.270 nan 0.000 0.452 464 L N 0.992 122.126 121.223 -0.147 0.000 2.109 464 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 464 L C 1.678 178.491 176.870 -0.096 0.000 1.086 464 L CA 1.758 56.529 54.840 -0.116 0.000 0.760 464 L CB -0.364 41.623 42.059 -0.120 0.000 0.910 464 L HN 0.204 nan 8.230 nan 0.000 0.437 465 E N -0.621 119.518 120.200 -0.101 0.000 2.150 465 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 465 E C 1.104 177.661 176.600 -0.073 0.000 0.985 465 E CA 1.046 57.397 56.400 -0.082 0.000 0.814 465 E CB -0.841 28.811 29.700 -0.080 0.000 0.752 465 E HN 0.626 nan 8.360 nan 0.000 0.466 475 S N 0.167 115.855 115.700 -0.020 0.000 2.453 475 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 475 S C 1.717 176.302 174.600 -0.026 0.000 1.005 475 S CA 1.422 59.611 58.200 -0.019 0.000 0.949 475 S CB 0.006 63.202 63.200 -0.007 0.000 0.774 475 S HN 0.803 nan 8.310 nan 0.000 0.510 476 E N 1.388 121.572 120.200 -0.026 0.000 2.112 476 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 476 E C 2.094 178.644 176.600 -0.082 0.000 0.979 476 E CA 0.739 57.115 56.400 -0.039 0.000 0.814 476 E CB -0.141 29.551 29.700 -0.013 0.000 0.762 476 E HN 0.487 nan 8.360 nan 0.000 0.460 477 A N 1.053 123.830 122.820 -0.072 0.000 1.969 477 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 477 A C 2.281 179.806 177.584 -0.098 0.000 1.169 477 A CA 1.493 53.476 52.037 -0.090 0.000 0.635 477 A CB -0.432 18.525 19.000 -0.071 0.000 0.810 477 A HN 0.365 nan 8.150 nan 0.000 0.445 478 A N -0.201 122.572 122.820 -0.078 0.000 1.929 478 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 478 A C 2.457 179.987 177.584 -0.090 0.000 1.176 478 A CA 1.675 53.668 52.037 -0.073 0.000 0.628 478 A CB -0.855 18.115 19.000 -0.050 0.000 0.816 478 A HN 0.913 nan 8.150 nan 0.000 0.444 479 A N 0.146 122.907 122.820 -0.098 0.000 1.877 479 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 479 A C 2.090 179.550 177.584 -0.206 0.000 1.186 479 A CA 1.551 53.514 52.037 -0.123 0.000 0.620 479 A CB -0.626 18.312 19.000 -0.102 0.000 0.822 479 A HN 0.462 nan 8.150 nan 0.000 0.443 480 I N -0.171 120.245 120.570 -0.256 0.000 2.286 480 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 480 I C 2.588 178.563 176.117 -0.236 0.000 1.115 480 I CA 1.054 62.156 61.300 -0.330 0.000 1.392 480 I CB -0.407 37.394 38.000 -0.331 0.000 1.065 480 I HN 0.405 nan 8.210 nan 0.000 0.418 481 G N 0.151 108.849 108.800 -0.169 0.000 2.443 481 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 481 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 481 G C 1.665 176.491 174.900 -0.124 0.000 1.131 481 G CA 0.778 45.798 45.100 -0.133 0.000 0.775 481 G HN 0.504 nan 8.290 nan 0.000 0.547 482 G N 0.705 109.428 108.800 -0.129 0.000 2.396 482 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 482 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 482 G C 1.757 176.578 174.900 -0.133 0.000 1.166 482 G CA 0.426 45.462 45.100 -0.106 0.000 0.793 482 G HN 0.390 nan 8.290 nan 0.000 0.533 483 L N -0.067 121.028 121.223 -0.213 0.000 1.970 483 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 483 L C 2.784 179.522 176.870 -0.221 0.000 1.071 483 L CA 0.924 55.578 54.840 -0.309 0.000 0.751 483 L CB -0.581 41.148 42.059 -0.549 0.000 0.889 483 L HN 0.186 nan 8.230 nan 0.000 0.432 484 L N -0.593 120.513 121.223 -0.195 0.000 2.021 484 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 484 L C 2.599 179.440 176.870 -0.048 0.000 1.074 484 L CA 2.004 56.776 54.840 -0.115 0.000 0.760 484 L CB -0.326 41.660 42.059 -0.122 0.000 0.889 484 L HN 0.325 nan 8.230 nan 0.000 0.433 485 T N -1.594 112.925 114.554 -0.057 0.000 2.737 485 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 485 T C 1.707 176.432 174.700 0.041 0.000 1.038 485 T CA 1.767 63.860 62.100 -0.011 0.000 1.144 485 T CB -0.383 68.461 68.868 -0.040 0.000 0.866 485 T HN 0.428 nan 8.240 nan 0.000 0.434 486 T N 2.639 117.193 114.554 0.001 0.000 2.759 486 T HA 0.005 4.355 4.350 -0.000 0.000 0.269 486 T C 1.923 176.642 174.700 0.032 0.000 1.042 486 T CA 0.898 63.005 62.100 0.013 0.000 1.140 486 T CB -0.394 68.465 68.868 -0.014 0.000 0.864 486 T HN 0.268 nan 8.240 nan 0.000 0.455 487 L N -0.773 120.467 121.223 0.028 0.000 2.095 487 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 487 L C 2.371 179.273 176.870 0.053 0.000 1.080 487 L CA 1.247 56.109 54.840 0.037 0.000 0.759 487 L CB -0.593 41.484 42.059 0.030 0.000 0.914 487 L HN 0.228 nan 8.230 nan 0.000 0.439 488 Y N 1.388 121.668 120.300 -0.033 0.000 2.207 488 Y HA -0.354 4.196 4.550 -0.000 0.000 0.287 488 Y C 2.846 178.745 175.900 -0.001 0.000 1.156 488 Y CA 2.483 60.568 58.100 -0.025 0.000 1.182 488 Y CB -0.347 38.097 38.460 -0.026 0.000 0.979 488 Y HN 0.066 nan 8.280 nan 0.000 0.521 489 R N 0.743 121.303 120.500 0.100 0.000 2.057 489 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 489 R C 2.175 178.461 176.300 -0.023 0.000 1.136 489 R CA 1.829 57.956 56.100 0.044 0.000 0.952 489 R CB -1.168 29.183 30.300 0.085 0.000 0.848 489 R HN 0.490 nan 8.270 nan 0.000 0.430 490 K N -0.216 120.178 120.400 -0.009 0.000 2.059 490 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 490 K C 2.509 179.084 176.600 -0.041 0.000 1.050 490 K CA 1.951 58.226 56.287 -0.020 0.000 0.927 490 K CB -0.207 32.291 32.500 -0.003 0.000 0.714 490 K HN 0.358 nan 8.250 nan 0.000 0.447 491 R N 0.829 121.285 120.500 -0.072 0.000 2.092 491 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 491 R C 1.811 178.103 176.300 -0.013 0.000 1.119 491 R CA 1.248 57.312 56.100 -0.060 0.000 0.970 491 R CB 0.129 30.311 30.300 -0.195 0.000 0.864 491 R HN 0.145 nan 8.270 nan 0.000 0.440 492 E N 0.372 120.485 120.200 -0.145 0.000 2.150 492 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 492 E C 2.176 178.780 176.600 0.006 0.000 0.985 492 E CA 1.646 57.987 56.400 -0.098 0.000 0.814 492 E CB -0.134 29.456 29.700 -0.184 0.000 0.752 492 E HN 0.447 nan 8.360 nan 0.000 0.466 493 K N 1.075 121.474 120.400 -0.002 0.000 2.057 493 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 493 K C 2.401 178.974 176.600 -0.044 0.000 1.050 493 K CA 1.251 57.547 56.287 0.015 0.000 0.935 493 K CB -1.210 31.276 32.500 -0.024 0.000 0.715 493 K HN 0.024 nan 8.250 nan 0.000 0.439 494 V N 1.227 121.106 119.914 -0.058 0.000 2.287 494 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 494 V C 2.682 178.826 176.094 0.084 0.000 1.053 494 V CA 2.331 64.619 62.300 -0.020 0.000 1.027 494 V CB -0.523 31.352 31.823 0.087 0.000 0.646 494 V HN 0.671 nan 8.190 nan 0.000 0.447 495 R N 0.097 120.660 120.500 0.104 0.000 2.105 495 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 495 R C 2.353 178.703 176.300 0.083 0.000 1.135 495 R CA 2.118 58.212 56.100 -0.009 0.000 0.967 495 R CB -0.288 29.999 30.300 -0.022 0.000 0.861 495 R HN 0.686 nan 8.270 nan 0.000 0.442 496 E N 0.105 120.401 120.200 0.161 0.000 2.106 496 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 496 E C 1.578 178.342 176.600 0.272 0.000 0.984 496 E CA 1.665 58.194 56.400 0.216 0.000 0.806 496 E CB -0.780 29.058 29.700 0.231 0.000 0.750 496 E HN 0.610 nan 8.360 nan 0.000 0.458 497 H N -1.530 117.589 119.070 0.082 0.000 2.555 497 H HA 0.206 4.762 4.556 -0.000 0.000 0.269 497 H C 1.537 176.910 175.328 0.075 0.000 0.988 497 H CA 0.320 56.413 56.048 0.074 0.000 1.178 497 H CB -0.402 29.398 29.762 0.063 0.000 1.373 497 H HN 0.544 nan 8.280 nan 0.000 0.588 498 F N 0.766 120.753 119.950 0.062 0.000 2.102 498 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 498 F C 2.324 178.131 175.800 0.011 0.000 1.105 498 F CA 1.589 59.566 58.000 -0.039 0.000 1.239 498 F CB -0.193 38.666 39.000 -0.235 0.000 0.991 498 F HN 0.207 nan 8.300 nan 0.000 0.474 499 H N 0.394 119.420 119.070 -0.074 0.000 2.352 499 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 499 H C 2.474 177.720 175.328 -0.137 0.000 1.097 499 H CA 2.115 58.077 56.048 -0.142 0.000 1.311 499 H CB -0.825 28.972 29.762 0.058 0.000 1.377 499 H HN 0.578 nan 8.280 nan 0.000 0.504 500 E N 1.353 121.574 120.200 0.034 0.000 2.072 500 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 500 E C 2.418 178.997 176.600 -0.036 0.000 0.985 500 E CA 0.997 57.396 56.400 -0.002 0.000 0.801 500 E CB -0.673 29.016 29.700 -0.018 0.000 0.750 500 E HN 0.461 nan 8.360 nan 0.000 0.452 501 I N -0.817 119.717 120.570 -0.060 0.000 2.163 501 I HA -0.170 3.999 4.170 -0.000 0.000 0.243 501 I C 2.554 178.625 176.117 -0.076 0.000 1.085 501 I CA 1.841 63.111 61.300 -0.050 0.000 1.347 501 I CB -0.196 37.795 38.000 -0.016 0.000 1.044 501 I HN 0.393 nan 8.210 nan 0.000 0.408 502 F N 1.068 120.797 119.950 -0.369 0.000 2.186 502 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 502 F C 2.662 178.424 175.800 -0.063 0.000 1.090 502 F CA 1.490 59.319 58.000 -0.285 0.000 1.307 502 F CB -0.234 38.375 39.000 -0.651 0.000 1.019 502 F HN -0.106 nan 8.300 nan 0.000 0.489 503 S N 0.207 115.883 115.700 -0.040 0.000 2.383 503 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 503 S C 2.305 176.829 174.600 -0.128 0.000 1.030 503 S CA 1.207 59.369 58.200 -0.063 0.000 1.002 503 S CB -1.161 62.046 63.200 0.012 0.000 0.829 503 S HN 0.629 nan 8.310 nan 0.000 0.467 504 G N 0.415 109.162 108.800 -0.088 0.000 2.446 504 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 504 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 504 G C 1.258 176.108 174.900 -0.085 0.000 1.168 504 G CA 0.837 45.898 45.100 -0.064 0.000 0.771 504 G HN 0.530 nan 8.290 nan 0.000 0.551 505 F N 1.682 121.472 119.950 -0.266 0.000 2.146 505 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 505 F C 1.040 176.635 175.800 -0.342 0.000 1.096 505 F CA 0.991 58.826 58.000 -0.275 0.000 1.275 505 F CB -0.098 38.732 39.000 -0.283 0.000 1.008 505 F HN 0.098 nan 8.300 nan 0.000 0.480 506 D N 1.403 121.466 120.400 -0.561 0.000 2.597 506 D HA 0.113 4.752 4.640 -0.000 0.000 0.228 506 D C -0.460 175.642 176.300 -0.330 0.000 1.120 506 D CA 0.181 53.859 54.000 -0.538 0.000 1.083 506 D CB -0.409 40.065 40.800 -0.544 0.000 1.116 506 D HN 0.281 nan 8.370 nan 0.000 0.487 507 S N 0.936 116.432 115.700 -0.341 0.000 2.671 507 S HA 0.388 4.858 4.470 -0.000 0.000 0.299 507 S C 1.074 175.566 174.600 -0.180 0.000 1.116 507 S CA -0.915 57.157 58.200 -0.212 0.000 0.912 507 S CB 1.362 64.454 63.200 -0.180 0.000 1.130 507 S HN 0.096 nan 8.310 nan 0.000 0.501 508 N N 1.008 119.636 118.700 -0.121 0.000 2.244 508 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 508 N C 2.031 177.487 175.510 -0.091 0.000 1.016 508 N CA 1.563 54.557 53.050 -0.094 0.000 0.866 508 N CB -0.818 37.629 38.487 -0.067 0.000 0.980 508 N HN 0.915 nan 8.380 nan 0.000 0.430 509 E N 0.844 120.985 120.200 -0.099 0.000 2.106 509 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 509 E C 2.085 178.625 176.600 -0.100 0.000 0.984 509 E CA 1.584 57.931 56.400 -0.088 0.000 0.806 509 E CB -1.318 28.334 29.700 -0.080 0.000 0.750 509 E HN 0.337 nan 8.360 nan 0.000 0.458 510 T N -0.032 114.426 114.554 -0.159 0.000 2.708 510 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 510 T C 2.221 176.920 174.700 -0.001 0.000 1.037 510 T CA 1.431 63.432 62.100 -0.166 0.000 1.146 510 T CB -0.692 67.858 68.868 -0.530 0.000 0.865 510 T HN 0.570 nan 8.240 nan 0.000 0.435 511 G N 1.228 109.980 108.800 -0.080 0.000 2.476 511 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 511 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 511 G C 1.493 176.408 174.900 0.025 0.000 1.164 511 G CA 1.461 46.544 45.100 -0.027 0.000 0.768 511 G HN 0.517 nan 8.290 nan 0.000 0.560 512 E N 0.525 120.715 120.200 -0.018 0.000 2.110 512 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 512 E C 2.518 179.097 176.600 -0.035 0.000 0.988 512 E CA 0.696 57.080 56.400 -0.025 0.000 0.804 512 E CB -0.489 29.185 29.700 -0.043 0.000 0.745 512 E HN 0.461 nan 8.360 nan 0.000 0.458 513 L N -0.589 120.601 121.223 -0.056 0.000 2.131 513 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 513 L C 2.120 178.855 176.870 -0.224 0.000 1.092 513 L CA 0.947 55.697 54.840 -0.150 0.000 0.759 513 L CB -0.388 41.548 42.059 -0.205 0.000 0.903 513 L HN 0.160 nan 8.230 nan 0.000 0.435 514 F N 0.292 120.171 119.950 -0.119 0.000 2.163 514 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 514 F C 2.313 178.030 175.800 -0.139 0.000 1.094 514 F CA 1.162 59.085 58.000 -0.129 0.000 1.290 514 F CB -0.313 38.626 39.000 -0.101 0.000 1.017 514 F HN 0.096 nan 8.300 nan 0.000 0.483 515 D N 0.275 120.713 120.400 0.065 0.000 2.123 515 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 515 D C 2.027 178.295 176.300 -0.053 0.000 0.992 515 D CA 1.383 55.382 54.000 -0.002 0.000 0.833 515 D CB -0.414 40.381 40.800 -0.008 0.000 0.954 515 D HN 0.396 nan 8.370 nan 0.000 0.455 516 E N -0.029 120.122 120.200 -0.081 0.000 2.072 516 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 516 E C 2.091 178.594 176.600 -0.162 0.000 0.985 516 E CA 0.119 56.458 56.400 -0.102 0.000 0.801 516 E CB -0.069 29.571 29.700 -0.100 0.000 0.750 516 E HN 0.089 nan 8.360 nan 0.000 0.452 517 L N 0.877 121.944 121.223 -0.260 0.000 1.971 517 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 517 L C 1.830 178.383 176.870 -0.528 0.000 1.072 517 L CA 1.776 56.328 54.840 -0.479 0.000 0.758 517 L CB -0.225 41.467 42.059 -0.612 0.000 0.889 517 L HN 0.104 nan 8.230 nan 0.000 0.433 518 L N -1.018 120.011 121.223 -0.324 0.000 2.627 518 L HA 0.177 4.517 4.340 -0.000 0.000 0.232 518 L C 0.249 177.084 176.870 -0.058 0.000 1.150 518 L CA 0.056 54.791 54.840 -0.174 0.000 0.917 518 L CB -0.874 41.135 42.059 -0.084 0.000 1.104 518 L HN 0.421 nan 8.230 nan 0.000 0.445 519 T N 0.000 114.516 114.554 -0.064 0.000 3.816 519 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 519 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 519 T CB 0.000 68.873 68.868 0.008 0.000 0.612 519 T HN 0.000 nan 8.240 nan 0.000 0.658