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 1f3l_1_A DATA FIRST_RESID 208 DATA SEQUENCE DLQEDEDGVY FSSYGHYGIH EEMLKDKVRT ESYRDFIYQN PHIFKDKVVL DATA SEQUENCE DVGCGTGILS MFAAKAGAKK VIAVDQSEIL YQAMDIIRLN KLEDTIVLIK DATA SEQUENCE GKIEEVSLPV EKVDVIISEW MGYFLLFESM LDSVLYAKSK YLAKGGSVYP DATA SEQUENCE DICTISLVAV SDVSKHADRI AFWDDVYGFN MSCMKKAVIP EAVVEVVDHK DATA SEQUENCE TLISDPCDIK HIDCHTTSIS DLEFSSDFTL RTTKTAMCTA VAGYFDIYFE DATA SEQUENCE KNCHNRVVFS TGPQSTKTHW KQTIFLLEKP FPVKAGEALK GKITVHKNKK DATA SEQUENCE DPRSLIVTLT LNSSTQTYSL Q 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 208 D HA 0.000 nan 4.640 nan 0.000 0.175 208 D C 0.000 176.268 176.300 -0.053 0.000 2.045 208 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 208 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 209 L N 0.040 121.229 121.223 -0.057 0.000 2.966 209 L HA 0.375 4.715 4.340 -0.000 0.000 0.262 209 L C 2.719 179.546 176.870 -0.072 0.000 1.165 209 L CA 1.587 56.377 54.840 -0.082 0.000 0.978 209 L CB 0.699 42.699 42.059 -0.098 0.000 1.337 209 L HN 0.526 nan 8.230 nan 0.000 0.563 210 Q N 0.455 120.219 119.800 -0.061 0.000 2.402 210 Q HA 0.267 4.607 4.340 -0.000 0.000 0.206 210 Q C 0.835 176.800 176.000 -0.058 0.000 0.919 210 Q CA 1.136 56.883 55.803 -0.092 0.000 0.923 210 Q CB -0.097 28.600 28.738 -0.070 0.000 1.048 210 Q HN 0.549 nan 8.270 nan 0.000 0.515 211 E N -2.086 118.097 120.200 -0.029 0.000 2.359 211 E HA 0.690 5.040 4.350 -0.000 0.000 0.266 211 E C 0.282 176.883 176.600 0.003 0.000 0.920 211 E CA 0.771 57.166 56.400 -0.009 0.000 0.788 211 E CB 0.595 nan 29.700 nan 0.000 1.279 211 E HN 1.144 nan 8.360 nan 0.000 0.438 212 D N -1.862 118.549 120.400 0.019 0.000 5.182 212 D HA 0.363 5.003 4.640 -0.000 0.000 0.136 212 D C 1.032 177.369 176.300 0.060 0.000 0.593 212 D CA 2.719 56.736 54.000 0.029 0.000 1.018 212 D CB -2.024 nan 40.800 nan 0.000 0.765 212 D HN 1.983 nan 8.370 nan 0.000 0.584 213 E N -2.400 117.853 120.200 0.089 0.000 2.010 213 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 213 E C 1.240 177.958 176.600 0.198 0.000 1.063 213 E CA 1.856 58.358 56.400 0.169 0.000 1.947 213 E CB -1.212 28.568 29.700 0.133 0.000 3.260 213 E HN 2.782 nan 8.360 nan 0.000 1.049 214 D N -0.432 120.031 120.400 0.105 0.000 3.092 214 D HA 0.295 4.935 4.640 -0.000 0.000 0.253 214 D C 1.680 178.062 176.300 0.137 0.000 1.063 214 D CA 1.357 55.390 54.000 0.056 0.000 0.886 214 D CB -2.357 38.392 40.800 -0.085 0.000 1.021 214 D HN 1.767 nan 8.370 nan 0.000 0.425 215 G N -0.643 108.236 108.800 0.132 0.000 2.587 215 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 215 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 215 G C 2.193 177.172 174.900 0.133 0.000 1.240 215 G CA 2.522 47.709 45.100 0.146 0.000 0.794 215 G HN 1.465 nan 8.290 nan 0.000 0.580 216 V N 0.125 120.097 119.914 0.097 0.000 2.363 216 V HA -0.298 3.822 4.120 -0.000 0.000 0.254 216 V C 2.280 178.415 176.094 0.069 0.000 1.074 216 V CA 2.216 64.563 62.300 0.078 0.000 1.069 216 V CB -0.766 31.099 31.823 0.070 0.000 0.659 216 V HN 0.486 nan 8.190 nan 0.000 0.455 217 Y N 0.395 120.654 120.300 -0.069 0.000 2.060 217 Y HA -0.229 4.321 4.550 -0.000 0.000 0.276 217 Y C 2.196 178.061 175.900 -0.059 0.000 1.127 217 Y CA 1.735 59.739 58.100 -0.160 0.000 1.104 217 Y CB -0.735 37.499 38.460 -0.376 0.000 0.983 217 Y HN 0.240 nan 8.280 nan 0.000 0.483 218 F N -0.241 119.724 119.950 0.026 0.000 2.546 218 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 218 F C 2.678 178.470 175.800 -0.014 0.000 1.120 218 F CA 0.751 58.736 58.000 -0.024 0.000 1.456 218 F CB -0.466 38.569 39.000 0.058 0.000 1.088 218 F HN 0.282 nan 8.300 nan 0.000 0.572 219 S N -0.884 114.899 115.700 0.138 0.000 2.436 219 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 219 S C 2.022 176.640 174.600 0.031 0.000 1.014 219 S CA 1.193 59.450 58.200 0.095 0.000 0.950 219 S CB -0.508 nan 63.200 nan 0.000 0.784 219 S HN 0.203 nan 8.310 nan 0.000 0.504 220 S N -0.791 114.855 115.700 -0.089 0.000 2.461 220 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 220 S C 1.132 175.379 174.600 -0.589 0.000 1.005 220 S CA 0.271 58.338 58.200 -0.221 0.000 0.942 220 S CB -0.350 62.658 63.200 -0.319 0.000 0.776 220 S HN 0.679 nan 8.310 nan 0.000 0.514 221 Y N 0.582 120.702 120.300 -0.300 0.000 2.461 221 Y HA 0.289 4.838 4.550 -0.000 0.000 0.277 221 Y C 2.169 178.031 175.900 -0.064 0.000 1.182 221 Y CA 0.014 57.949 58.100 -0.276 0.000 1.276 221 Y CB 0.113 38.454 38.460 -0.199 0.000 1.087 221 Y HN 0.394 nan 8.280 nan 0.000 0.519 222 G N -0.798 108.016 108.800 0.024 0.000 2.539 222 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 222 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 222 G C 0.525 175.487 174.900 0.103 0.000 1.141 222 G CA -0.027 45.120 45.100 0.079 0.000 0.806 222 G HN 0.401 nan 8.290 nan 0.000 0.533 223 H N -1.071 118.047 119.070 0.080 0.000 2.508 223 H HA 0.217 4.773 4.556 -0.000 0.000 0.358 223 H C 1.274 176.663 175.328 0.102 0.000 1.212 223 H CA -0.202 55.873 56.048 0.046 0.000 1.356 223 H CB 0.652 30.345 29.762 -0.116 0.000 1.525 223 H HN 0.250 nan 8.280 nan 0.000 0.578 224 Y N 0.819 121.286 120.300 0.279 0.000 2.395 224 Y HA 0.175 4.725 4.550 -0.000 0.000 0.293 224 Y C 2.273 178.315 175.900 0.237 0.000 1.123 224 Y CA 0.302 58.535 58.100 0.222 0.000 1.227 224 Y CB -0.738 37.789 38.460 0.113 0.000 1.012 224 Y HN 0.680 nan 8.280 nan 0.000 0.552 225 G N 2.078 110.542 108.800 -0.561 0.000 2.529 225 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 225 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 225 G C 1.549 176.407 174.900 -0.069 0.000 1.177 225 G CA 1.713 46.633 45.100 -0.299 0.000 0.773 225 G HN 0.491 nan 8.290 nan 0.000 0.573 226 I N 0.578 121.097 120.570 -0.087 0.000 2.335 226 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 226 I C 2.358 178.271 176.117 -0.339 0.000 1.129 226 I CA 1.402 62.520 61.300 -0.302 0.000 1.402 226 I CB -0.509 37.108 38.000 -0.638 0.000 1.069 226 I HN 0.337 nan 8.210 nan 0.000 0.424 227 H N -0.547 118.458 119.070 -0.108 0.000 2.482 227 H HA 0.008 4.564 4.556 -0.000 0.000 0.286 227 H C 2.084 177.373 175.328 -0.066 0.000 1.017 227 H CA 1.142 57.145 56.048 -0.075 0.000 1.322 227 H CB 0.029 29.772 29.762 -0.032 0.000 1.426 227 H HN 0.473 nan 8.280 nan 0.000 0.546 228 E N 1.133 121.384 120.200 0.084 0.000 2.106 228 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 228 E C 2.056 178.635 176.600 -0.035 0.000 0.984 228 E CA 1.081 57.518 56.400 0.063 0.000 0.806 228 E CB 0.206 29.986 29.700 0.133 0.000 0.750 228 E HN 0.592 nan 8.360 nan 0.000 0.458 229 E N 0.117 120.258 120.200 -0.098 0.000 2.077 229 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 229 E C 2.064 178.483 176.600 -0.302 0.000 0.989 229 E CA 1.451 57.746 56.400 -0.174 0.000 0.800 229 E CB -0.065 29.516 29.700 -0.199 0.000 0.746 229 E HN 0.296 nan 8.360 nan 0.000 0.452 230 M N 0.093 119.475 119.600 -0.364 0.000 2.132 230 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 230 M C 2.267 178.425 176.300 -0.237 0.000 1.065 230 M CA 1.178 56.206 55.300 -0.454 0.000 1.122 230 M CB -0.113 32.271 32.600 -0.359 0.000 1.365 230 M HN 0.178 nan 8.290 nan 0.000 0.411 231 L N -0.303 120.841 121.223 -0.132 0.000 2.141 231 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 231 L C 2.134 178.966 176.870 -0.063 0.000 1.094 231 L CA 1.161 55.956 54.840 -0.075 0.000 0.763 231 L CB -0.475 41.560 42.059 -0.041 0.000 0.908 231 L HN 0.223 nan 8.230 nan 0.000 0.437 232 K N -0.682 119.673 120.400 -0.075 0.000 2.459 232 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 232 K C 0.393 176.956 176.600 -0.061 0.000 1.030 232 K CA 0.049 56.304 56.287 -0.054 0.000 1.026 232 K CB 0.087 32.561 32.500 -0.044 0.000 0.809 232 K HN 0.056 nan 8.250 nan 0.000 0.504 233 D N 1.339 121.681 120.400 -0.096 0.000 2.402 233 D HA 0.020 4.660 4.640 -0.000 0.000 0.235 233 D C 0.283 176.551 176.300 -0.054 0.000 1.226 233 D CA 0.268 54.224 54.000 -0.073 0.000 0.918 233 D CB 0.693 41.429 40.800 -0.105 0.000 1.043 233 D HN -0.019 nan 8.370 nan 0.000 0.506 234 K N 1.671 122.048 120.400 -0.039 0.000 2.026 234 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 234 K C 1.969 178.532 176.600 -0.061 0.000 1.048 234 K CA 0.776 57.041 56.287 -0.037 0.000 0.929 234 K CB 0.151 32.635 32.500 -0.027 0.000 0.713 234 K HN 0.220 nan 8.250 nan 0.000 0.439 235 V N 1.643 121.507 119.914 -0.083 0.000 2.287 235 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 235 V C 2.499 178.399 176.094 -0.323 0.000 1.053 235 V CA 1.919 64.121 62.300 -0.163 0.000 1.027 235 V CB -0.496 31.242 31.823 -0.141 0.000 0.646 235 V HN 0.353 nan 8.190 nan 0.000 0.447 236 R N -0.209 120.137 120.500 -0.256 0.000 2.070 236 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 236 R C 2.323 178.652 176.300 0.048 0.000 1.138 236 R CA 2.312 58.307 56.100 -0.176 0.000 0.936 236 R CB -0.662 29.679 30.300 0.068 0.000 0.839 236 R HN 0.535 nan 8.270 nan 0.000 0.429 237 T N 0.844 115.414 114.554 0.027 0.000 2.777 237 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 237 T C 1.492 176.246 174.700 0.089 0.000 1.040 237 T CA 1.567 63.720 62.100 0.089 0.000 1.141 237 T CB -0.117 68.781 68.868 0.051 0.000 0.868 237 T HN 0.442 nan 8.240 nan 0.000 0.444 238 E N 0.744 120.944 120.200 0.000 0.000 2.274 238 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 238 E C 2.394 178.946 176.600 -0.081 0.000 0.996 238 E CA 0.416 56.777 56.400 -0.066 0.000 0.840 238 E CB 0.005 29.669 29.700 -0.059 0.000 0.772 238 E HN 0.270 nan 8.360 nan 0.000 0.491 239 S N -0.044 115.643 115.700 -0.022 0.000 2.368 239 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 239 S C 1.523 176.065 174.600 -0.096 0.000 1.029 239 S CA 0.860 59.058 58.200 -0.005 0.000 0.988 239 S CB -0.154 63.095 63.200 0.081 0.000 0.838 239 S HN 0.323 nan 8.310 nan 0.000 0.462 240 Y N 1.542 121.784 120.300 -0.097 0.000 2.242 240 Y HA 0.042 4.592 4.550 -0.000 0.000 0.291 240 Y C 2.653 178.347 175.900 -0.343 0.000 1.137 240 Y CA 1.008 59.034 58.100 -0.123 0.000 1.181 240 Y CB -0.145 38.397 38.460 0.136 0.000 0.989 240 Y HN 0.062 nan 8.280 nan 0.000 0.527 241 R N 0.667 120.913 120.500 -0.423 0.000 2.073 241 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 241 R C 1.381 177.180 176.300 -0.836 0.000 1.134 241 R CA 2.030 57.409 56.100 -1.202 0.000 0.952 241 R CB -0.457 29.150 30.300 -1.155 0.000 0.850 241 R HN 0.328 nan 8.270 nan 0.000 0.433 242 D N -0.003 120.137 120.400 -0.432 0.000 2.097 242 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 242 D C 1.641 177.824 176.300 -0.196 0.000 0.989 242 D CA 1.014 54.870 54.000 -0.240 0.000 0.827 242 D CB -0.532 40.194 40.800 -0.124 0.000 0.966 242 D HN 0.168 nan 8.370 nan 0.000 0.456 243 F N 1.812 121.521 119.950 -0.400 0.000 2.043 243 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 243 F C 2.162 177.801 175.800 -0.269 0.000 1.121 243 F CA 1.332 59.075 58.000 -0.428 0.000 1.199 243 F CB -0.773 37.653 39.000 -0.956 0.000 0.968 243 F HN -0.126 nan 8.300 nan 0.000 0.478 244 I N -0.800 119.289 120.570 -0.802 0.000 2.127 244 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 244 I C 2.371 178.260 176.117 -0.380 0.000 1.075 244 I CA 1.441 62.234 61.300 -0.844 0.000 1.334 244 I CB -0.831 36.703 38.000 -0.777 0.000 1.040 244 I HN 0.156 nan 8.210 nan 0.000 0.405 245 Y N 1.226 121.260 120.300 -0.444 0.000 2.274 245 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 245 Y C 2.556 178.345 175.900 -0.185 0.000 1.145 245 Y CA 0.826 58.754 58.100 -0.287 0.000 1.203 245 Y CB -0.781 37.519 38.460 -0.267 0.000 0.984 245 Y HN 0.366 nan 8.280 nan 0.000 0.533 246 Q N -0.458 119.331 119.800 -0.020 0.000 2.425 246 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 246 Q C -0.117 175.911 176.000 0.048 0.000 0.933 246 Q CA 0.467 56.279 55.803 0.016 0.000 0.939 246 Q CB 0.149 28.902 28.738 0.026 0.000 1.044 246 Q HN 0.463 nan 8.270 nan 0.000 0.513 247 N N 1.044 119.716 118.700 -0.046 0.000 2.703 247 N HA 0.126 4.866 4.740 -0.000 0.000 0.283 247 N C -2.216 173.210 175.510 -0.140 0.000 1.851 247 N CA -0.874 52.154 53.050 -0.037 0.000 0.826 247 N CB 1.362 39.738 38.487 -0.185 0.000 1.239 247 N HN 0.041 nan 8.380 nan 0.000 0.495 248 P HA -0.180 nan 4.420 nan 0.000 0.220 248 P C 1.334 178.688 177.300 0.089 0.000 1.148 248 P CA 1.290 64.441 63.100 0.085 0.000 0.803 248 P CB -0.101 31.637 31.700 0.063 0.000 0.782 249 H N -0.190 118.928 119.070 0.080 0.000 2.457 249 H HA -0.027 4.529 4.556 -0.000 0.000 0.297 249 H C 1.863 177.206 175.328 0.025 0.000 1.092 249 H CA 0.754 56.842 56.048 0.066 0.000 1.309 249 H CB -1.309 28.513 29.762 0.100 0.000 1.382 249 H HN 0.188 nan 8.280 nan 0.000 0.535 250 I N -0.306 119.967 120.570 -0.494 0.000 2.546 250 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 250 I C 1.440 177.199 176.117 -0.597 0.000 1.163 250 I CA 0.935 61.912 61.300 -0.539 0.000 1.457 250 I CB -0.128 37.396 38.000 -0.794 0.000 1.092 250 I HN 0.052 nan 8.210 nan 0.000 0.434 251 F N 0.214 120.103 119.950 -0.101 0.000 2.592 251 F HA 0.185 4.712 4.527 -0.000 0.000 0.280 251 F C 1.229 177.032 175.800 0.005 0.000 1.083 251 F CA -0.461 57.522 58.000 -0.028 0.000 1.365 251 F CB -0.163 38.811 39.000 -0.044 0.000 1.100 251 F HN -0.290 nan 8.300 nan 0.000 0.633 252 K N 1.958 122.457 120.400 0.164 0.000 2.473 252 K HA -0.115 4.205 4.320 -0.000 0.000 0.277 252 K C -0.009 176.640 176.600 0.082 0.000 1.052 252 K CA 0.810 57.162 56.287 0.109 0.000 1.114 252 K CB -0.298 32.254 32.500 0.086 0.000 0.869 252 K HN 0.236 nan 8.250 nan 0.000 0.481 253 D N 1.843 122.289 120.400 0.076 0.000 3.012 253 D HA -0.178 4.462 4.640 -0.000 0.000 0.222 253 D C -0.641 175.694 176.300 0.060 0.000 1.167 253 D CA 1.143 55.179 54.000 0.060 0.000 0.854 253 D CB -0.369 40.460 40.800 0.048 0.000 1.107 253 D HN 0.542 nan 8.370 nan 0.000 0.421 254 K N -0.264 120.180 120.400 0.073 0.000 2.258 254 K HA 0.659 4.979 4.320 -0.000 0.000 0.236 254 K C 0.244 176.894 176.600 0.083 0.000 1.008 254 K CA -0.850 55.476 56.287 0.064 0.000 0.869 254 K CB 1.838 34.360 32.500 0.036 0.000 1.171 254 K HN -0.155 nan 8.250 nan 0.000 0.447 255 V N 1.801 121.760 119.914 0.074 0.000 2.394 255 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 255 V C -0.188 175.968 176.094 0.103 0.000 1.031 255 V CA -0.799 61.549 62.300 0.080 0.000 0.881 255 V CB 1.495 33.353 31.823 0.059 0.000 0.982 255 V HN 0.381 nan 8.190 nan 0.000 0.451 256 V N 5.876 125.868 119.914 0.131 0.000 2.715 256 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 256 V C -0.534 175.642 176.094 0.136 0.000 1.054 256 V CA -0.799 61.607 62.300 0.176 0.000 0.928 256 V CB 1.985 33.980 31.823 0.287 0.000 1.007 256 V HN 0.682 nan 8.190 nan 0.000 0.437 257 L N 2.830 124.141 121.223 0.147 0.000 2.349 257 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 257 L C -0.804 176.155 176.870 0.148 0.000 0.996 257 L CA 0.016 54.917 54.840 0.101 0.000 0.825 257 L CB 1.622 43.714 42.059 0.055 0.000 1.243 257 L HN 0.691 nan 8.230 nan 0.000 0.412 258 D N 4.335 124.805 120.400 0.116 0.000 2.443 258 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 258 D C -0.863 175.497 176.300 0.100 0.000 1.097 258 D CA -0.150 53.929 54.000 0.132 0.000 0.865 258 D CB 1.211 42.068 40.800 0.094 0.000 1.034 258 D HN 0.306 nan 8.370 nan 0.000 0.511 259 V N 3.655 123.651 119.914 0.137 0.000 2.405 259 V HA 0.459 4.579 4.120 -0.000 0.000 0.264 259 V C 1.258 177.417 176.094 0.107 0.000 1.048 259 V CA 0.166 62.537 62.300 0.117 0.000 0.966 259 V CB 0.593 32.505 31.823 0.148 0.000 1.015 259 V HN 0.848 nan 8.190 nan 0.000 0.477 260 G N 3.980 112.813 108.800 0.054 0.000 2.470 260 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.286 260 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.286 260 G C 0.702 175.600 174.900 -0.005 0.000 1.115 260 G CA 0.049 45.159 45.100 0.018 0.000 1.122 260 G HN 1.351 nan 8.290 nan 0.000 0.522 261 C N -0.170 119.117 119.300 -0.022 0.000 2.422 261 C HA 0.438 4.897 4.460 -0.000 0.000 0.286 261 C C 2.772 177.719 174.990 -0.072 0.000 1.412 261 C CA 0.884 59.878 59.018 -0.039 0.000 1.786 261 C CB -1.284 26.428 27.740 -0.047 0.000 1.835 261 C HN 2.566 nan 8.230 nan 0.000 0.533 262 G N 1.528 110.281 108.800 -0.078 0.000 2.622 262 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.307 262 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.307 262 G C 1.044 175.797 174.900 -0.244 0.000 1.226 262 G CA 2.354 47.385 45.100 -0.115 0.000 0.997 262 G HN 1.346 nan 8.290 nan 0.000 0.551 263 T N -0.979 113.404 114.554 -0.285 0.000 3.118 263 T HA 0.401 4.751 4.350 -0.000 0.000 0.260 263 T C 2.411 177.010 174.700 -0.168 0.000 1.139 263 T CA 1.744 63.699 62.100 -0.243 0.000 1.085 263 T CB 0.016 68.753 68.868 -0.219 0.000 0.934 263 T HN 2.777 nan 8.240 nan 0.000 0.518 264 G N 0.760 109.468 108.800 -0.153 0.000 2.176 264 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 264 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 264 G C 0.552 175.340 174.900 -0.186 0.000 0.986 264 G CA 0.191 45.209 45.100 -0.135 0.000 0.643 264 G HN 0.542 nan 8.290 nan 0.000 0.522 265 I N 1.007 121.428 120.570 -0.248 0.000 2.118 265 I HA -0.149 4.021 4.170 -0.000 0.000 0.241 265 I C 2.617 178.383 176.117 -0.584 0.000 1.070 265 I CA 2.399 63.434 61.300 -0.442 0.000 1.327 265 I CB -0.206 37.540 38.000 -0.423 0.000 1.034 265 I HN 0.369 nan 8.210 nan 0.000 0.405 266 L N -0.450 120.593 121.223 -0.300 0.000 2.083 266 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 266 L C 2.475 179.336 176.870 -0.016 0.000 1.083 266 L CA 1.492 56.282 54.840 -0.083 0.000 0.752 266 L CB -0.863 41.227 42.059 0.051 0.000 0.899 266 L HN 0.226 nan 8.230 nan 0.000 0.433 267 S N -0.369 115.303 115.700 -0.046 0.000 2.402 267 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 267 S C 1.994 176.584 174.600 -0.016 0.000 1.021 267 S CA 1.222 59.422 58.200 0.001 0.000 0.974 267 S CB -0.125 63.070 63.200 -0.008 0.000 0.800 267 S HN 0.340 nan 8.310 nan 0.000 0.484 268 M N 0.034 119.577 119.600 -0.095 0.000 2.175 268 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 268 M C 1.666 178.004 176.300 0.064 0.000 1.063 268 M CA 1.374 56.635 55.300 -0.064 0.000 1.119 268 M CB -0.519 31.990 32.600 -0.151 0.000 1.377 268 M HN 0.303 nan 8.290 nan 0.000 0.415 269 F N 0.413 120.354 119.950 -0.016 0.000 2.102 269 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 269 F C 2.691 178.459 175.800 -0.054 0.000 1.105 269 F CA 0.684 58.682 58.000 -0.003 0.000 1.239 269 F CB -0.327 38.565 39.000 -0.180 0.000 0.991 269 F HN 0.176 nan 8.300 nan 0.000 0.474 270 A N 0.226 123.064 122.820 0.030 0.000 1.877 270 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 270 A C 2.327 179.911 177.584 -0.000 0.000 1.186 270 A CA 1.670 53.609 52.037 -0.163 0.000 0.620 270 A CB -1.214 17.774 19.000 -0.020 0.000 0.822 270 A HN 0.341 nan 8.150 nan 0.000 0.443 271 A N -0.140 122.711 122.820 0.050 0.000 1.883 271 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 271 A C 2.125 179.732 177.584 0.038 0.000 1.186 271 A CA 2.225 54.293 52.037 0.051 0.000 0.624 271 A CB -0.512 18.512 19.000 0.039 0.000 0.822 271 A HN 0.543 nan 8.150 nan 0.000 0.444 272 K N -0.390 120.042 120.400 0.054 0.000 2.209 272 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 272 K C 1.799 178.358 176.600 -0.069 0.000 1.048 272 K CA 1.122 57.411 56.287 0.004 0.000 0.940 272 K CB -0.270 32.258 32.500 0.046 0.000 0.729 272 K HN 0.394 nan 8.250 nan 0.000 0.451 273 A N -0.442 122.355 122.820 -0.038 0.000 2.167 273 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 273 A C 1.398 178.991 177.584 0.015 0.000 1.151 273 A CA 1.001 53.002 52.037 -0.060 0.000 0.735 273 A CB -0.163 18.773 19.000 -0.107 0.000 0.802 273 A HN 0.521 nan 8.150 nan 0.000 0.467 274 G N -2.556 106.267 108.800 0.039 0.000 2.198 274 G HA2 0.242 4.202 3.960 -0.000 0.000 0.156 274 G HA3 0.242 4.202 3.960 -0.000 0.000 0.156 274 G C 0.353 175.309 174.900 0.094 0.000 1.012 274 G CA -0.028 45.108 45.100 0.060 0.000 0.692 274 G HN 1.411 nan 8.290 nan 0.000 0.492 275 A N 0.640 123.536 122.820 0.127 0.000 2.565 275 A HA 0.489 4.809 4.320 -0.000 0.000 0.237 275 A C 1.423 179.062 177.584 0.091 0.000 1.053 275 A CA 1.549 53.673 52.037 0.144 0.000 0.755 275 A CB 0.373 19.476 19.000 0.172 0.000 0.980 275 A HN 0.494 nan 8.150 nan 0.000 0.506 276 K N 1.000 121.450 120.400 0.083 0.000 2.062 276 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 276 K C 0.593 177.225 176.600 0.053 0.000 1.051 276 K CA 1.588 57.911 56.287 0.058 0.000 0.941 276 K CB -0.023 32.509 32.500 0.052 0.000 0.719 276 K HN 0.710 nan 8.250 nan 0.000 0.440 277 K N 0.083 120.521 120.400 0.063 0.000 2.542 277 K HA 0.251 4.570 4.320 -0.000 0.000 0.259 277 K C -1.912 174.729 176.600 0.068 0.000 0.932 277 K CA -0.754 55.565 56.287 0.053 0.000 0.820 277 K CB 2.287 34.811 32.500 0.040 0.000 1.345 277 K HN -0.146 nan 8.250 nan 0.000 0.432 278 V N 4.628 124.577 119.914 0.058 0.000 2.656 278 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 278 V C -0.659 175.457 176.094 0.037 0.000 1.051 278 V CA -0.821 61.519 62.300 0.067 0.000 0.893 278 V CB 1.702 33.569 31.823 0.074 0.000 0.999 278 V HN 0.658 nan 8.190 nan 0.000 0.426 279 I N 3.669 124.257 120.570 0.031 0.000 2.382 279 I HA 0.699 4.869 4.170 -0.000 0.000 0.285 279 I C 0.266 176.384 176.117 0.002 0.000 1.007 279 I CA -0.302 60.997 61.300 -0.000 0.000 1.142 279 I CB 1.719 39.700 38.000 -0.032 0.000 1.289 279 I HN 0.699 nan 8.210 nan 0.000 0.453 280 A N 6.891 129.706 122.820 -0.008 0.000 2.258 280 A HA 0.817 5.137 4.320 -0.000 0.000 0.316 280 A C -0.580 176.983 177.584 -0.035 0.000 1.279 280 A CA -0.485 51.544 52.037 -0.013 0.000 0.876 280 A CB 0.737 19.725 19.000 -0.020 0.000 1.170 280 A HN 0.437 nan 8.150 nan 0.000 0.520 281 V N 2.454 122.347 119.914 -0.034 0.000 2.715 281 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 281 V C -0.534 175.519 176.094 -0.069 0.000 1.054 281 V CA -0.605 61.661 62.300 -0.056 0.000 0.928 281 V CB 1.946 33.740 31.823 -0.047 0.000 1.007 281 V HN 0.945 nan 8.190 nan 0.000 0.437 282 D N 1.771 122.102 120.400 -0.116 0.000 2.803 282 D HA 0.451 5.091 4.640 -0.000 0.000 0.218 282 D C 0.321 176.473 176.300 -0.247 0.000 1.245 282 D CA 0.153 54.064 54.000 -0.149 0.000 0.821 282 D CB 2.617 43.331 40.800 -0.142 0.000 1.626 282 D HN 0.519 nan 8.370 nan 0.000 0.487 283 Q N 0.761 120.334 119.800 -0.377 0.000 2.376 283 Q HA 0.167 4.507 4.340 -0.000 0.000 0.206 283 Q C 1.099 176.784 176.000 -0.524 0.000 0.921 283 Q CA 0.925 56.343 55.803 -0.642 0.000 0.911 283 Q CB -0.240 27.635 28.738 -1.439 0.000 1.032 283 Q HN 0.541 nan 8.270 nan 0.000 0.510 284 S N 0.562 116.083 115.700 -0.298 0.000 2.655 284 S HA 0.249 4.719 4.470 -0.000 0.000 0.265 284 S C 0.395 174.873 174.600 -0.204 0.000 1.240 284 S CA -0.297 57.835 58.200 -0.113 0.000 0.986 284 S CB 0.737 63.989 63.200 0.087 0.000 0.985 284 S HN 0.441 nan 8.310 nan 0.000 0.562 285 E N -0.165 119.956 120.200 -0.133 0.000 2.478 285 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 285 E C 1.365 177.835 176.600 -0.216 0.000 1.046 285 E CA 0.142 56.414 56.400 -0.213 0.000 0.870 285 E CB -0.429 29.288 29.700 0.028 0.000 0.818 285 E HN 0.664 nan 8.360 nan 0.000 0.527 286 I N 0.957 121.442 120.570 -0.141 0.000 2.916 286 I HA -0.176 3.994 4.170 -0.000 0.000 0.267 286 I C 1.976 177.967 176.117 -0.211 0.000 1.263 286 I CA 0.377 61.592 61.300 -0.142 0.000 1.471 286 I CB -0.063 37.832 38.000 -0.174 0.000 1.089 286 I HN 0.015 nan 8.210 nan 0.000 0.468 287 L N -0.523 120.508 121.223 -0.321 0.000 2.191 287 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 287 L C 1.980 178.722 176.870 -0.213 0.000 1.103 287 L CA 1.790 56.444 54.840 -0.310 0.000 0.769 287 L CB -0.543 41.278 42.059 -0.396 0.000 0.908 287 L HN 0.320 nan 8.230 nan 0.000 0.438 288 Y N -1.534 118.738 120.300 -0.047 0.000 2.314 288 Y HA -0.146 4.404 4.550 -0.000 0.000 0.293 288 Y C 2.552 178.426 175.900 -0.043 0.000 1.129 288 Y CA 0.375 58.452 58.100 -0.038 0.000 1.201 288 Y CB -0.095 38.350 38.460 -0.025 0.000 0.999 288 Y HN 0.212 nan 8.280 nan 0.000 0.541 289 Q N -0.078 119.764 119.800 0.071 0.000 2.297 289 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 289 Q C 2.373 178.356 176.000 -0.028 0.000 0.962 289 Q CA 0.960 56.772 55.803 0.015 0.000 0.879 289 Q CB -0.040 28.689 28.738 -0.015 0.000 0.947 289 Q HN 0.536 nan 8.270 nan 0.000 0.462 290 A N 0.294 123.082 122.820 -0.053 0.000 1.930 290 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 290 A C 2.097 179.660 177.584 -0.034 0.000 1.176 290 A CA 0.656 52.651 52.037 -0.070 0.000 0.632 290 A CB -0.306 18.633 19.000 -0.100 0.000 0.819 290 A HN 0.236 nan 8.150 nan 0.000 0.445 291 M N -0.290 119.311 119.600 0.002 0.000 2.149 291 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 291 M C 1.317 177.621 176.300 0.007 0.000 1.064 291 M CA 1.651 56.963 55.300 0.019 0.000 1.102 291 M CB -0.371 32.270 32.600 0.069 0.000 1.369 291 M HN 0.300 nan 8.290 nan 0.000 0.408 292 D N 0.293 120.698 120.400 0.008 0.000 2.149 292 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 292 D C 1.862 178.151 176.300 -0.018 0.000 0.972 292 D CA 1.203 55.200 54.000 -0.004 0.000 0.835 292 D CB -0.170 40.628 40.800 -0.002 0.000 0.966 292 D HN 0.353 nan 8.370 nan 0.000 0.476 293 I N 0.184 120.737 120.570 -0.029 0.000 2.315 293 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 293 I C 1.935 178.029 176.117 -0.039 0.000 1.117 293 I CA 0.421 61.696 61.300 -0.041 0.000 1.404 293 I CB 0.049 38.012 38.000 -0.062 0.000 1.071 293 I HN -0.073 nan 8.210 nan 0.000 0.419 294 I N 0.516 121.065 120.570 -0.035 0.000 2.315 294 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 294 I C 2.567 178.672 176.117 -0.020 0.000 1.117 294 I CA 1.491 62.773 61.300 -0.030 0.000 1.404 294 I CB -0.468 37.517 38.000 -0.026 0.000 1.071 294 I HN 0.050 nan 8.210 nan 0.000 0.419 295 R N -0.683 119.808 120.500 -0.016 0.000 2.075 295 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 295 R C 2.141 178.432 176.300 -0.014 0.000 1.126 295 R CA 1.013 57.105 56.100 -0.012 0.000 0.963 295 R CB -0.557 29.737 30.300 -0.010 0.000 0.858 295 R HN 0.185 nan 8.270 nan 0.000 0.435 296 L N 1.460 122.672 121.223 -0.017 0.000 2.187 296 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 296 L C 1.107 177.967 176.870 -0.017 0.000 1.100 296 L CA 1.713 56.542 54.840 -0.018 0.000 0.765 296 L CB -0.322 41.724 42.059 -0.023 0.000 0.904 296 L HN 0.195 nan 8.230 nan 0.000 0.437 297 N N -0.127 118.562 118.700 -0.018 0.000 2.236 297 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 297 N C -0.296 175.207 175.510 -0.010 0.000 1.114 297 N CA 0.010 53.051 53.050 -0.015 0.000 0.859 297 N CB 0.389 38.864 38.487 -0.020 0.000 0.982 297 N HN 0.231 nan 8.380 nan 0.000 0.493 298 K N 0.637 121.031 120.400 -0.010 0.000 3.162 298 K HA -0.149 4.171 4.320 -0.000 0.000 0.268 298 K C 0.009 176.606 176.600 -0.005 0.000 1.062 298 K CA 0.338 56.620 56.287 -0.007 0.000 0.769 298 K CB -1.716 30.781 32.500 -0.006 0.000 1.274 298 K HN 0.270 nan 8.250 nan 0.000 0.478 299 L N -0.089 121.130 121.223 -0.006 0.000 3.014 299 L HA 0.060 4.400 4.340 -0.000 0.000 0.263 299 L C 1.294 178.164 176.870 -0.001 0.000 1.207 299 L CA -0.191 54.647 54.840 -0.003 0.000 1.017 299 L CB 0.385 42.441 42.059 -0.006 0.000 1.360 299 L HN 0.132 nan 8.230 nan 0.000 0.560 300 E N 0.435 120.634 120.200 -0.002 0.000 2.204 300 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 300 E C 1.335 177.937 176.600 0.003 0.000 0.990 300 E CA 1.386 57.786 56.400 -0.000 0.000 0.821 300 E CB -0.147 29.552 29.700 -0.001 0.000 0.750 300 E HN 0.492 nan 8.360 nan 0.000 0.477 301 D N -0.784 119.619 120.400 0.004 0.000 2.349 301 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 301 D C 0.971 177.278 176.300 0.011 0.000 1.029 301 D CA 0.703 54.707 54.000 0.007 0.000 0.879 301 D CB 0.022 40.825 40.800 0.007 0.000 0.906 301 D HN 0.050 nan 8.370 nan 0.000 0.528 302 T N -0.571 113.990 114.554 0.012 0.000 3.075 302 T HA 0.300 4.650 4.350 -0.000 0.000 0.251 302 T C 0.789 175.501 174.700 0.020 0.000 0.979 302 T CA -0.142 61.970 62.100 0.020 0.000 1.033 302 T CB 0.761 69.643 68.868 0.023 0.000 1.104 302 T HN 0.032 nan 8.240 nan 0.000 0.473 303 I N 3.427 124.005 120.570 0.013 0.000 2.339 303 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 303 I C -0.389 175.730 176.117 0.003 0.000 0.994 303 I CA -1.078 60.227 61.300 0.009 0.000 1.191 303 I CB 1.650 39.651 38.000 0.001 0.000 1.343 303 I HN -0.011 nan 8.210 nan 0.000 0.458 304 V N 6.020 125.935 119.914 0.003 0.000 2.547 304 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 304 V C -0.658 175.431 176.094 -0.009 0.000 1.040 304 V CA -0.603 61.696 62.300 -0.001 0.000 0.913 304 V CB 1.673 33.496 31.823 -0.001 0.000 0.992 304 V HN 0.537 nan 8.190 nan 0.000 0.449 305 L N 5.720 126.938 121.223 -0.009 0.000 2.334 305 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 305 L C -0.316 176.544 176.870 -0.018 0.000 1.014 305 L CA -0.251 54.578 54.840 -0.018 0.000 0.815 305 L CB 1.750 43.798 42.059 -0.018 0.000 1.268 305 L HN 0.603 nan 8.230 nan 0.000 0.428 306 I N 2.408 122.956 120.570 -0.036 0.000 2.533 306 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 306 I C -0.413 175.663 176.117 -0.069 0.000 1.056 306 I CA -0.790 60.488 61.300 -0.038 0.000 1.057 306 I CB 1.912 39.888 38.000 -0.040 0.000 1.240 306 I HN 0.419 nan 8.210 nan 0.000 0.423 307 K N 4.107 124.468 120.400 -0.065 0.000 2.201 307 K HA 0.798 5.118 4.320 -0.000 0.000 0.278 307 K C -0.119 176.412 176.600 -0.115 0.000 1.027 307 K CA 0.026 56.240 56.287 -0.122 0.000 0.909 307 K CB 1.492 33.932 32.500 -0.100 0.000 1.062 307 K HN 0.945 nan 8.250 nan 0.000 0.465 308 G N 2.391 111.086 108.800 -0.175 0.000 2.369 308 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.307 308 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.307 308 G C -1.577 173.198 174.900 -0.209 0.000 1.327 308 G CA -0.972 44.024 45.100 -0.174 0.000 0.963 308 G HN 0.446 nan 8.290 nan 0.000 0.590 309 K N -0.139 120.154 120.400 -0.177 0.000 2.297 309 K HA 0.418 4.738 4.320 -0.000 0.000 0.286 309 K C 1.470 178.028 176.600 -0.071 0.000 1.053 309 K CA -0.645 55.560 56.287 -0.136 0.000 0.940 309 K CB 1.062 33.507 32.500 -0.092 0.000 1.019 309 K HN 0.423 nan 8.250 nan 0.000 0.475 310 I N 3.832 124.381 120.570 -0.035 0.000 2.399 310 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 310 I C 1.380 177.515 176.117 0.031 0.000 1.146 310 I CA 1.686 63.001 61.300 0.026 0.000 1.412 310 I CB -0.072 37.974 38.000 0.077 0.000 1.076 310 I HN 0.718 nan 8.210 nan 0.000 0.432 311 E N 0.222 120.306 120.200 -0.193 0.000 2.489 311 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 311 E C 0.943 177.418 176.600 -0.209 0.000 1.057 311 E CA 0.753 56.812 56.400 -0.568 0.000 0.866 311 E CB -0.137 28.866 29.700 -1.161 0.000 0.916 311 E HN 0.798 nan 8.360 nan 0.000 0.500 312 E N 0.306 120.474 120.200 -0.054 0.000 2.576 312 E HA 0.073 4.423 4.350 -0.000 0.000 0.214 312 E C 1.005 177.629 176.600 0.040 0.000 0.859 312 E CA -0.018 56.383 56.400 0.002 0.000 1.399 312 E CB 0.075 29.758 29.700 -0.028 0.000 1.374 312 E HN 0.074 nan 8.360 nan 0.000 0.718 313 V N 0.033 119.970 119.914 0.038 0.000 3.185 313 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 313 V C 0.295 176.436 176.094 0.078 0.000 1.090 313 V CA -0.625 61.696 62.300 0.035 0.000 1.107 313 V CB 1.669 33.492 31.823 -0.001 0.000 1.061 313 V HN 0.118 nan 8.190 nan 0.000 0.480 314 S N 3.182 118.915 115.700 0.054 0.000 2.422 314 S HA 0.554 5.024 4.470 -0.000 0.000 0.308 314 S C -0.427 174.192 174.600 0.031 0.000 1.097 314 S CA -0.751 57.491 58.200 0.069 0.000 1.099 314 S CB -0.208 63.024 63.200 0.053 0.000 0.976 314 S HN 0.679 nan 8.310 nan 0.000 0.471 315 L N 6.628 127.864 121.223 0.022 0.000 2.395 315 L HA 0.364 4.704 4.340 -0.000 0.000 0.269 315 L C -1.068 175.793 176.870 -0.015 0.000 1.133 315 L CA -1.558 53.242 54.840 -0.066 0.000 0.812 315 L CB 0.767 42.670 42.059 -0.261 0.000 1.125 315 L HN 0.567 nan 8.230 nan 0.000 0.452 316 P HA 0.007 nan 4.420 nan 0.000 0.245 316 P C -0.175 177.130 177.300 0.009 0.000 1.212 316 P CA 0.457 63.557 63.100 -0.001 0.000 0.774 316 P CB 0.085 31.782 31.700 -0.004 0.000 0.999 317 V N -5.842 114.075 119.914 0.005 0.000 3.167 317 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 317 V C 1.091 177.230 176.094 0.074 0.000 1.207 317 V CA -0.108 62.209 62.300 0.028 0.000 1.059 317 V CB 1.133 32.966 31.823 0.015 0.000 1.079 317 V HN -0.121 nan 8.190 nan 0.000 0.446 318 E N 0.601 120.858 120.200 0.093 0.000 2.057 318 E HA 0.324 4.674 4.350 -0.000 0.000 0.191 318 E C 0.955 177.677 176.600 0.203 0.000 0.959 318 E CA 0.788 57.271 56.400 0.139 0.000 0.828 318 E CB -0.055 29.696 29.700 0.086 0.000 0.800 318 E HN 0.725 nan 8.360 nan 0.000 0.460 319 K N -0.839 119.643 120.400 0.137 0.000 2.313 319 K HA 0.757 5.077 4.320 -0.000 0.000 0.235 319 K C -0.933 175.733 176.600 0.110 0.000 1.035 319 K CA -0.822 55.553 56.287 0.146 0.000 0.868 319 K CB 2.091 34.647 32.500 0.093 0.000 1.232 319 K HN 0.220 nan 8.250 nan 0.000 0.459 320 V N 0.815 120.797 119.914 0.113 0.000 2.962 320 V HA 0.195 4.315 4.120 -0.000 0.000 0.313 320 V C 0.311 176.455 176.094 0.084 0.000 1.099 320 V CA -0.637 61.716 62.300 0.088 0.000 0.971 320 V CB 2.150 34.026 31.823 0.089 0.000 1.028 320 V HN 0.684 nan 8.190 nan 0.000 0.430 321 D N 0.746 121.191 120.400 0.075 0.000 2.216 321 D HA 0.099 4.739 4.640 -0.000 0.000 0.208 321 D C 0.181 176.527 176.300 0.077 0.000 0.960 321 D CA 1.290 55.328 54.000 0.063 0.000 0.861 321 D CB 0.995 41.822 40.800 0.046 0.000 0.985 321 D HN 0.270 nan 8.370 nan 0.000 0.493 322 V N 1.052 121.027 119.914 0.102 0.000 2.925 322 V HA 0.417 4.537 4.120 -0.000 0.000 0.311 322 V C -0.520 175.700 176.094 0.210 0.000 1.104 322 V CA -0.773 61.620 62.300 0.155 0.000 0.954 322 V CB 3.155 35.033 31.823 0.091 0.000 1.022 322 V HN -0.098 nan 8.190 nan 0.000 0.427 323 I N 4.875 125.600 120.570 0.258 0.000 2.466 323 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 323 I C -0.732 175.617 176.117 0.386 0.000 1.026 323 I CA -0.540 60.917 61.300 0.262 0.000 1.078 323 I CB 1.855 39.963 38.000 0.181 0.000 1.249 323 I HN 0.584 nan 8.210 nan 0.000 0.429 324 I N 2.450 123.272 120.570 0.420 0.000 2.646 324 I HA 0.856 5.025 4.170 -0.000 0.000 0.299 324 I C -0.547 175.842 176.117 0.452 0.000 1.036 324 I CA -0.503 61.120 61.300 0.539 0.000 1.074 324 I CB 2.196 40.566 38.000 0.617 0.000 1.258 324 I HN 0.539 nan 8.210 nan 0.000 0.430 325 S N 2.641 118.672 115.700 0.552 0.000 2.578 325 S HA 0.206 4.676 4.470 -0.000 0.000 0.285 325 S C -1.609 173.284 174.600 0.489 0.000 1.126 325 S CA -0.575 57.907 58.200 0.469 0.000 0.878 325 S CB 1.793 65.279 63.200 0.476 0.000 1.091 325 S HN 0.824 nan 8.310 nan 0.000 0.450 326 E N 4.456 124.796 120.200 0.233 0.000 2.173 326 E HA 0.241 4.591 4.350 -0.000 0.000 0.249 326 E C 0.102 176.776 176.600 0.124 0.000 0.923 326 E CA -0.558 55.900 56.400 0.095 0.000 0.754 326 E CB 0.165 29.791 29.700 -0.123 0.000 1.177 326 E HN 0.843 nan 8.360 nan 0.000 0.430 327 W N 5.376 126.798 121.300 0.203 0.000 3.008 327 W HA 0.187 4.847 4.660 -0.000 0.000 0.355 327 W C 0.371 176.964 176.519 0.123 0.000 1.095 327 W CA -0.403 57.019 57.345 0.129 0.000 1.738 327 W CB -0.164 29.340 29.460 0.074 0.000 1.091 327 W HN 0.159 nan 8.180 nan 0.000 0.574 328 M N 2.325 121.664 119.600 -0.435 0.000 2.241 328 M HA 0.654 5.134 4.480 -0.000 0.000 0.335 328 M C 0.227 176.608 176.300 0.135 0.000 1.122 328 M CA 0.214 55.269 55.300 -0.409 0.000 1.164 328 M CB 0.279 32.181 32.600 -1.164 0.000 1.459 328 M HN -0.067 nan 8.290 nan 0.000 0.461 329 G N 0.940 109.783 108.800 0.071 0.000 3.175 329 G HA2 0.605 4.565 3.960 -0.000 0.000 0.255 329 G HA3 0.605 4.565 3.960 -0.000 0.000 0.255 329 G C -1.458 173.614 174.900 0.286 0.000 1.352 329 G CA -0.975 44.290 45.100 0.275 0.000 1.037 329 G HN 0.713 nan 8.290 nan 0.000 0.556 330 Y N -0.549 120.122 120.300 0.617 0.000 2.702 330 Y HA 0.167 4.717 4.550 -0.000 0.000 0.336 330 Y C 0.960 177.132 175.900 0.453 0.000 1.235 330 Y CA 0.357 58.749 58.100 0.486 0.000 1.492 330 Y CB 0.224 38.840 38.460 0.259 0.000 1.308 330 Y HN 0.391 nan 8.280 nan 0.000 0.589 331 F N 2.905 123.103 119.950 0.412 0.000 3.084 331 F HA -0.385 4.142 4.527 -0.000 0.000 0.286 331 F C 1.063 176.941 175.800 0.131 0.000 0.855 331 F CA 0.810 58.989 58.000 0.297 0.000 1.091 331 F CB -1.528 37.625 39.000 0.255 0.000 1.177 331 F HN 0.644 nan 8.300 nan 0.000 0.542 332 L N -2.100 119.017 121.223 -0.177 0.000 3.530 332 L HA -0.395 3.945 4.340 -0.000 0.000 0.357 332 L C 1.295 178.047 176.870 -0.197 0.000 2.051 332 L CA 2.712 57.103 54.840 -0.747 0.000 2.804 332 L CB -1.206 40.404 42.059 -0.748 0.000 1.640 332 L HN 0.270 nan 8.230 nan 0.000 0.757 333 L N -0.877 120.350 121.223 0.007 0.000 2.592 333 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 333 L C 0.741 177.743 176.870 0.219 0.000 1.127 333 L CA -0.318 54.598 54.840 0.126 0.000 0.884 333 L CB -0.166 41.948 42.059 0.091 0.000 1.065 333 L HN 0.285 nan 8.230 nan 0.000 0.457 334 F N 1.948 121.987 119.950 0.148 0.000 2.572 334 F HA 0.017 4.544 4.527 -0.000 0.000 0.370 334 F C 1.269 177.146 175.800 0.128 0.000 1.103 334 F CA 0.468 58.570 58.000 0.170 0.000 1.286 334 F CB 0.226 39.385 39.000 0.265 0.000 1.105 334 F HN 0.187 nan 8.300 nan 0.000 0.583 335 E N 1.454 121.273 120.200 -0.636 0.000 4.207 335 E HA -0.242 4.108 4.350 -0.000 0.000 0.382 335 E C 0.641 177.033 176.600 -0.346 0.000 0.552 335 E CA 0.691 56.758 56.400 -0.557 0.000 1.616 335 E CB -1.206 28.351 29.700 -0.240 0.000 1.908 335 E HN 0.707 nan 8.360 nan 0.000 0.413 336 S N -1.060 114.541 115.700 -0.164 0.000 3.635 336 S HA -0.286 4.184 4.470 -0.000 0.000 0.328 336 S C 0.643 175.171 174.600 -0.119 0.000 1.135 336 S CA 1.340 59.464 58.200 -0.128 0.000 0.942 336 S CB -1.193 61.907 63.200 -0.167 0.000 0.930 336 S HN 0.492 nan 8.310 nan 0.000 0.512 337 M N 0.013 119.595 119.600 -0.030 0.000 2.419 337 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 337 M C 1.854 178.104 176.300 -0.084 0.000 1.082 337 M CA 1.318 56.631 55.300 0.022 0.000 1.119 337 M CB -0.076 32.643 32.600 0.199 0.000 1.398 337 M HN 0.497 nan 8.290 nan 0.000 0.453 338 L N 1.003 122.078 121.223 -0.246 0.000 2.187 338 L HA -0.208 4.131 4.340 -0.000 0.000 0.213 338 L C 1.105 177.731 176.870 -0.406 0.000 1.100 338 L CA 2.045 56.456 54.840 -0.715 0.000 0.765 338 L CB -0.865 40.601 42.059 -0.988 0.000 0.904 338 L HN 0.267 nan 8.230 nan 0.000 0.437 339 D N -0.971 119.293 120.400 -0.227 0.000 2.117 339 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 339 D C 2.249 178.509 176.300 -0.067 0.000 0.987 339 D CA 1.606 55.527 54.000 -0.132 0.000 0.829 339 D CB -0.262 40.481 40.800 -0.094 0.000 0.961 339 D HN 0.334 nan 8.370 nan 0.000 0.460 340 S N -0.175 115.488 115.700 -0.061 0.000 2.383 340 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 340 S C 2.251 176.877 174.600 0.044 0.000 1.026 340 S CA 0.482 58.683 58.200 0.002 0.000 0.981 340 S CB -0.269 62.939 63.200 0.013 0.000 0.818 340 S HN 0.094 nan 8.310 nan 0.000 0.472 341 V N 2.134 122.011 119.914 -0.062 0.000 2.427 341 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 341 V C 2.122 178.177 176.094 -0.066 0.000 1.051 341 V CA 1.360 63.614 62.300 -0.078 0.000 1.048 341 V CB -0.694 30.957 31.823 -0.287 0.000 0.666 341 V HN 0.430 nan 8.190 nan 0.000 0.456 342 L N -1.398 119.756 121.223 -0.114 0.000 2.093 342 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 342 L C 2.434 179.294 176.870 -0.018 0.000 1.085 342 L CA 1.788 56.571 54.840 -0.095 0.000 0.755 342 L CB -0.618 41.365 42.059 -0.127 0.000 0.904 342 L HN 0.416 nan 8.230 nan 0.000 0.435 343 Y N 0.868 121.125 120.300 -0.071 0.000 2.145 343 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 343 Y C 2.541 178.429 175.900 -0.020 0.000 1.145 343 Y CA 1.646 59.718 58.100 -0.046 0.000 1.148 343 Y CB -0.135 38.309 38.460 -0.026 0.000 0.981 343 Y HN 0.096 nan 8.280 nan 0.000 0.507 344 A N 0.681 123.685 122.820 0.307 0.000 1.933 344 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 344 A C 2.314 179.990 177.584 0.154 0.000 1.175 344 A CA 1.790 54.025 52.037 0.328 0.000 0.628 344 A CB -0.762 18.437 19.000 0.332 0.000 0.814 344 A HN 0.514 nan 8.150 nan 0.000 0.444 345 K N 0.255 120.688 120.400 0.055 0.000 2.009 345 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 345 K C 2.203 178.773 176.600 -0.050 0.000 1.049 345 K CA 1.885 58.180 56.287 0.012 0.000 0.929 345 K CB -0.275 32.205 32.500 -0.034 0.000 0.714 345 K HN 0.499 nan 8.250 nan 0.000 0.440 346 S N 0.851 116.470 115.700 -0.134 0.000 2.359 346 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 346 S C 2.446 176.890 174.600 -0.261 0.000 1.035 346 S CA 2.162 60.245 58.200 -0.194 0.000 1.018 346 S CB -0.541 62.506 63.200 -0.254 0.000 0.876 346 S HN 0.552 nan 8.310 nan 0.000 0.448 347 K N 0.458 120.604 120.400 -0.422 0.000 2.155 347 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 347 K C 1.633 177.881 176.600 -0.586 0.000 1.052 347 K CA 1.291 57.216 56.287 -0.603 0.000 0.948 347 K CB -0.934 31.004 32.500 -0.936 0.000 0.728 347 K HN 0.704 nan 8.250 nan 0.000 0.448 348 Y N -1.550 118.727 120.300 -0.039 0.000 2.535 348 Y HA 0.313 4.863 4.550 -0.000 0.000 0.264 348 Y C 0.653 176.558 175.900 0.009 0.000 1.087 348 Y CA -1.096 57.004 58.100 0.001 0.000 1.285 348 Y CB 0.595 39.074 38.460 0.031 0.000 1.200 348 Y HN 0.095 nan 8.280 nan 0.000 0.514 349 L N 1.965 123.269 121.223 0.135 0.000 2.513 349 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 349 L C 0.549 177.455 176.870 0.062 0.000 1.187 349 L CA -0.376 54.522 54.840 0.095 0.000 0.895 349 L CB -0.169 41.931 42.059 0.067 0.000 1.147 349 L HN 0.159 nan 8.230 nan 0.000 0.483 350 A N 4.169 127.027 122.820 0.063 0.000 2.386 350 A HA 0.541 4.861 4.320 -0.000 0.000 0.248 350 A C 0.344 177.941 177.584 0.022 0.000 1.082 350 A CA -0.006 52.056 52.037 0.042 0.000 0.789 350 A CB -0.130 18.897 19.000 0.045 0.000 1.025 350 A HN 0.886 nan 8.150 nan 0.000 0.490 351 K N 0.423 120.829 120.400 0.010 0.000 2.453 351 K HA 0.456 4.776 4.320 -0.000 0.000 0.280 351 K C 1.340 177.938 176.600 -0.004 0.000 1.045 351 K CA 0.635 56.921 56.287 -0.003 0.000 1.059 351 K CB -0.816 nan 32.500 nan 0.000 0.901 351 K HN 2.609 nan 8.250 nan 0.000 0.475 352 G N 1.166 109.955 108.800 -0.019 0.000 2.175 352 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.244 352 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.244 352 G C 0.838 175.725 174.900 -0.022 0.000 0.982 352 G CA 0.621 45.705 45.100 -0.027 0.000 0.641 352 G HN 1.687 nan 8.290 nan 0.000 0.527 353 G N -0.399 108.399 108.800 -0.003 0.000 2.616 353 G HA2 0.618 4.578 3.960 -0.000 0.000 0.268 353 G HA3 0.618 4.578 3.960 -0.000 0.000 0.268 353 G C 0.004 174.912 174.900 0.014 0.000 1.213 353 G CA 0.728 45.842 45.100 0.023 0.000 0.926 353 G HN 1.092 nan 8.290 nan 0.000 0.523 354 S N -1.707 114.029 115.700 0.059 0.000 2.548 354 S HA 0.599 5.069 4.470 -0.000 0.000 0.286 354 S C -0.694 173.891 174.600 -0.024 0.000 1.098 354 S CA -0.584 57.653 58.200 0.062 0.000 0.930 354 S CB 2.095 65.246 63.200 -0.082 0.000 1.070 354 S HN 0.551 nan 8.310 nan 0.000 0.480 355 V N 2.395 122.220 119.914 -0.150 0.000 2.513 355 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 355 V C -1.483 174.329 176.094 -0.470 0.000 1.035 355 V CA -0.599 61.563 62.300 -0.230 0.000 0.889 355 V CB 0.790 32.456 31.823 -0.260 0.000 0.988 355 V HN 0.903 nan 8.190 nan 0.000 0.440 356 Y N 3.953 124.355 120.300 0.170 0.000 2.477 356 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 356 Y C -2.376 173.653 175.900 0.215 0.000 0.981 356 Y CA -2.603 55.583 58.100 0.143 0.000 1.033 356 Y CB 2.644 41.284 38.460 0.300 0.000 1.245 356 Y HN 0.432 nan 8.280 nan 0.000 0.455 357 P HA 0.031 nan 4.420 nan 0.000 0.271 357 P C -0.303 176.856 177.300 -0.236 0.000 1.216 357 P CA 0.002 62.797 63.100 -0.508 0.000 0.776 357 P CB 1.307 32.367 31.700 -1.066 0.000 0.881 358 D N 2.082 122.336 120.400 -0.243 0.000 2.305 358 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 358 D C 0.506 176.686 176.300 -0.200 0.000 0.974 358 D CA 0.703 54.550 54.000 -0.254 0.000 0.871 358 D CB -0.016 40.680 40.800 -0.173 0.000 0.947 358 D HN 0.334 nan 8.370 nan 0.000 0.516 359 I N 0.474 120.935 120.570 -0.180 0.000 2.569 359 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 359 I C -0.922 175.108 176.117 -0.145 0.000 1.088 359 I CA -0.719 60.461 61.300 -0.200 0.000 1.047 359 I CB 2.538 40.386 38.000 -0.255 0.000 1.237 359 I HN -0.024 nan 8.210 nan 0.000 0.421 360 C N 2.420 121.591 119.300 -0.215 0.000 2.994 360 C HA 0.975 5.435 4.460 -0.000 0.000 0.304 360 C C 0.031 174.875 174.990 -0.243 0.000 1.273 360 C CA -0.758 58.173 59.018 -0.145 0.000 1.537 360 C CB 1.645 29.311 27.740 -0.124 0.000 2.001 360 C HN 0.845 nan 8.230 nan 0.000 0.471 361 T N -1.395 113.087 114.554 -0.119 0.000 2.894 361 T HA 0.800 5.150 4.350 -0.000 0.000 0.309 361 T C -1.232 173.414 174.700 -0.090 0.000 1.208 361 T CA -0.483 61.538 62.100 -0.132 0.000 1.016 361 T CB 0.991 69.824 68.868 -0.057 0.000 1.192 361 T HN 0.619 nan 8.240 nan 0.000 0.491 362 I N 1.708 122.195 120.570 -0.139 0.000 2.569 362 I HA 0.649 4.819 4.170 -0.000 0.000 0.296 362 I C -0.161 175.845 176.117 -0.186 0.000 1.028 362 I CA -0.762 60.444 61.300 -0.157 0.000 1.082 362 I CB 2.383 40.245 38.000 -0.229 0.000 1.264 362 I HN 0.757 nan 8.210 nan 0.000 0.429 363 S N 5.391 120.893 115.700 -0.329 0.000 2.661 363 S HA 0.765 5.235 4.470 -0.000 0.000 0.285 363 S C -0.794 173.631 174.600 -0.292 0.000 1.138 363 S CA -0.789 57.187 58.200 -0.372 0.000 0.855 363 S CB 2.288 65.142 63.200 -0.576 0.000 1.136 363 S HN 0.347 nan 8.310 nan 0.000 0.484 364 L N 1.152 122.261 121.223 -0.191 0.000 2.354 364 L HA 0.873 5.213 4.340 -0.000 0.000 0.264 364 L C -1.379 175.489 176.870 -0.002 0.000 1.008 364 L CA -1.026 53.758 54.840 -0.094 0.000 0.819 364 L CB 1.985 43.873 42.059 -0.285 0.000 1.339 364 L HN 0.424 nan 8.230 nan 0.000 0.420 365 V N -0.008 119.956 119.914 0.082 0.000 2.851 365 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 365 V C -0.099 176.052 176.094 0.094 0.000 1.129 365 V CA -0.889 61.481 62.300 0.116 0.000 0.932 365 V CB 1.626 33.559 31.823 0.184 0.000 1.024 365 V HN 0.852 nan 8.190 nan 0.000 0.426 366 A N 3.256 126.128 122.820 0.087 0.000 2.425 366 A HA 0.767 5.087 4.320 -0.000 0.000 0.249 366 A C -0.298 177.309 177.584 0.038 0.000 1.084 366 A CA -0.195 51.884 52.037 0.071 0.000 0.781 366 A CB 0.673 19.713 19.000 0.066 0.000 1.019 366 A HN 1.004 nan 8.150 nan 0.000 0.490 367 V N 1.099 121.024 119.914 0.018 0.000 2.876 367 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 367 V C 0.041 176.115 176.094 -0.033 0.000 1.085 367 V CA -0.473 61.826 62.300 -0.000 0.000 0.945 367 V CB 2.227 34.058 31.823 0.014 0.000 1.017 367 V HN 0.925 nan 8.190 nan 0.000 0.428 368 S N 2.426 118.102 115.700 -0.039 0.000 2.774 368 S HA 0.533 5.003 4.470 -0.000 0.000 0.297 368 S C -1.313 173.265 174.600 -0.037 0.000 1.143 368 S CA -0.412 57.755 58.200 -0.055 0.000 1.090 368 S CB 0.372 63.530 63.200 -0.069 0.000 1.019 368 S HN 0.856 nan 8.310 nan 0.000 0.482 369 D N 4.393 124.781 120.400 -0.020 0.000 2.527 369 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 369 D C 1.239 177.552 176.300 0.022 0.000 1.285 369 D CA -0.280 53.717 54.000 -0.005 0.000 0.886 369 D CB 0.959 41.759 40.800 0.000 0.000 1.402 369 D HN 0.408 nan 8.370 nan 0.000 0.528 370 V N 1.106 121.021 119.914 0.001 0.000 2.594 370 V HA -0.145 3.975 4.120 -0.000 0.000 0.253 370 V C 2.080 178.207 176.094 0.056 0.000 1.069 370 V CA 2.096 64.405 62.300 0.015 0.000 1.082 370 V CB -0.831 30.981 31.823 -0.019 0.000 0.680 370 V HN 0.428 nan 8.190 nan 0.000 0.469 371 S N 0.165 115.883 115.700 0.031 0.000 2.395 371 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 371 S C 2.014 176.634 174.600 0.033 0.000 1.027 371 S CA 1.070 59.285 58.200 0.026 0.000 0.965 371 S CB -0.514 62.687 63.200 0.001 0.000 0.812 371 S HN 0.633 nan 8.310 nan 0.000 0.482 372 K N 0.239 120.658 120.400 0.032 0.000 2.148 372 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 372 K C 2.224 178.851 176.600 0.046 0.000 1.050 372 K CA 1.124 57.420 56.287 0.016 0.000 0.942 372 K CB -0.417 32.085 32.500 0.004 0.000 0.724 372 K HN 0.578 nan 8.250 nan 0.000 0.446 373 H N 0.715 119.788 119.070 0.006 0.000 2.326 373 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 373 H C 1.847 177.203 175.328 0.047 0.000 1.081 373 H CA 1.622 57.689 56.048 0.032 0.000 1.334 373 H CB 0.254 30.037 29.762 0.035 0.000 1.385 373 H HN 0.156 nan 8.280 nan 0.000 0.504 374 A N 0.694 123.629 122.820 0.193 0.000 1.902 374 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 374 A C 2.239 179.871 177.584 0.080 0.000 1.181 374 A CA 1.842 53.963 52.037 0.141 0.000 0.623 374 A CB -0.618 18.443 19.000 0.101 0.000 0.818 374 A HN 0.511 nan 8.150 nan 0.000 0.443 375 D N -0.806 119.608 120.400 0.023 0.000 2.182 375 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 375 D C 2.162 178.395 176.300 -0.112 0.000 0.986 375 D CA 1.320 55.286 54.000 -0.056 0.000 0.847 375 D CB -0.070 40.677 40.800 -0.088 0.000 0.942 375 D HN 0.444 nan 8.370 nan 0.000 0.467 376 R N -0.797 119.673 120.500 -0.050 0.000 2.128 376 R HA 0.132 4.472 4.340 -0.000 0.000 0.211 376 R C 1.709 178.109 176.300 0.168 0.000 1.067 376 R CA 0.347 56.445 56.100 -0.004 0.000 1.010 376 R CB 0.470 30.749 30.300 -0.036 0.000 0.922 376 R HN 0.263 nan 8.270 nan 0.000 0.457 377 I N -0.358 120.276 120.570 0.108 0.000 3.196 377 I HA 0.097 4.267 4.170 -0.000 0.000 0.248 377 I C 2.297 178.585 176.117 0.285 0.000 1.105 377 I CA 0.705 62.132 61.300 0.210 0.000 1.482 377 I CB -1.345 36.660 38.000 0.009 0.000 1.400 377 I HN -0.025 nan 8.210 nan 0.000 0.464 378 A N 1.051 123.990 122.820 0.199 0.000 2.076 378 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 378 A C 2.212 179.870 177.584 0.123 0.000 1.160 378 A CA 1.288 53.422 52.037 0.162 0.000 0.653 378 A CB -1.164 17.916 19.000 0.133 0.000 0.801 378 A HN 0.454 nan 8.150 nan 0.000 0.455 379 F N -0.286 119.625 119.950 -0.064 0.000 2.087 379 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 379 F C 1.738 177.400 175.800 -0.230 0.000 1.100 379 F CA 2.002 59.858 58.000 -0.239 0.000 1.226 379 F CB -0.645 38.080 39.000 -0.458 0.000 0.983 379 F HN 0.390 nan 8.300 nan 0.000 0.479 380 W N 0.966 122.209 121.300 -0.095 0.000 2.632 380 W HA -0.095 4.565 4.660 -0.000 0.000 0.248 380 W C 1.986 178.406 176.519 -0.165 0.000 1.259 380 W CA 0.650 57.874 57.345 -0.201 0.000 1.288 380 W CB -0.636 28.839 29.460 0.024 0.000 1.136 380 W HN 0.026 nan 8.180 nan 0.000 0.640 381 D N -0.410 120.016 120.400 0.043 0.000 2.144 381 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 381 D C -0.024 176.251 176.300 -0.041 0.000 0.978 381 D CA 1.533 55.547 54.000 0.024 0.000 0.833 381 D CB -0.023 40.790 40.800 0.021 0.000 0.961 381 D HN 0.095 nan 8.370 nan 0.000 0.470 382 D N -0.435 119.876 120.400 -0.149 0.000 2.328 382 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 382 D C -1.469 174.657 176.300 -0.290 0.000 1.324 382 D CA -0.317 53.583 54.000 -0.167 0.000 0.966 382 D CB 1.069 41.781 40.800 -0.147 0.000 1.324 382 D HN -0.340 nan 8.370 nan 0.000 0.549 383 V N 5.431 125.223 119.914 -0.205 0.000 2.304 383 V HA 0.228 4.348 4.120 -0.000 0.000 0.269 383 V C -0.114 176.017 176.094 0.062 0.000 1.036 383 V CA -0.480 61.692 62.300 -0.214 0.000 0.840 383 V CB -0.261 31.494 31.823 -0.112 0.000 1.036 383 V HN 0.698 nan 8.190 nan 0.000 0.466 384 Y N 3.536 123.809 120.300 -0.045 0.000 3.305 384 Y HA -0.245 4.305 4.550 -0.000 0.000 0.212 384 Y C 1.634 177.425 175.900 -0.182 0.000 1.248 384 Y CA 1.159 59.246 58.100 -0.022 0.000 1.359 384 Y CB -1.273 37.246 38.460 0.098 0.000 1.407 384 Y HN 1.005 nan 8.280 nan 0.000 0.572 385 G N -1.944 106.728 108.800 -0.213 0.000 2.176 385 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 385 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 385 G C -0.113 174.420 174.900 -0.612 0.000 0.979 385 G CA 0.031 44.865 45.100 -0.444 0.000 0.641 385 G HN 0.440 nan 8.290 nan 0.000 0.530 386 F N 0.397 120.351 119.950 0.007 0.000 2.508 386 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 386 F C 0.293 176.090 175.800 -0.005 0.000 1.090 386 F CA -1.334 56.673 58.000 0.012 0.000 0.945 386 F CB 1.597 40.619 39.000 0.037 0.000 1.156 386 F HN -0.008 nan 8.300 nan 0.000 0.463 387 N N 3.209 122.024 118.700 0.191 0.000 2.430 387 N HA 0.247 4.987 4.740 -0.000 0.000 0.265 387 N C -0.425 175.163 175.510 0.129 0.000 1.100 387 N CA 0.162 53.280 53.050 0.113 0.000 0.961 387 N CB 0.569 39.105 38.487 0.081 0.000 1.075 387 N HN 0.672 nan 8.380 nan 0.000 0.478 388 M N 1.907 121.587 119.600 0.133 0.000 2.692 388 M HA 0.109 4.589 4.480 -0.000 0.000 0.372 388 M C 0.953 177.338 176.300 0.141 0.000 1.192 388 M CA -0.174 55.222 55.300 0.161 0.000 0.928 388 M CB 0.338 33.116 32.600 0.296 0.000 1.366 388 M HN 0.386 nan 8.290 nan 0.000 0.517 389 S N 0.813 116.577 115.700 0.106 0.000 2.440 389 S HA -0.160 4.310 4.470 -0.000 0.000 0.240 389 S C 1.922 176.532 174.600 0.017 0.000 1.014 389 S CA 1.647 59.898 58.200 0.085 0.000 0.980 389 S CB -0.558 62.682 63.200 0.067 0.000 0.775 389 S HN 0.834 nan 8.310 nan 0.000 0.499 390 C N 0.246 119.540 119.300 -0.010 0.000 2.449 390 C HA 0.168 4.628 4.460 -0.000 0.000 0.283 390 C C 2.257 177.166 174.990 -0.134 0.000 1.453 390 C CA -0.148 58.839 59.018 -0.053 0.000 1.779 390 C CB -1.288 26.428 27.740 -0.040 0.000 1.779 390 C HN 0.346 nan 8.230 nan 0.000 0.546 391 M N 1.753 121.217 119.600 -0.227 0.000 2.254 391 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 391 M C 2.198 178.199 176.300 -0.499 0.000 1.066 391 M CA 1.392 56.382 55.300 -0.516 0.000 1.123 391 M CB -0.900 31.051 32.600 -1.082 0.000 1.388 391 M HN 0.541 nan 8.290 nan 0.000 0.425 392 K N 0.004 120.226 120.400 -0.296 0.000 2.211 392 K HA -0.138 4.181 4.320 -0.000 0.000 0.204 392 K C 1.810 178.350 176.600 -0.102 0.000 1.047 392 K CA 0.835 57.040 56.287 -0.137 0.000 0.935 392 K CB -0.189 32.318 32.500 0.012 0.000 0.728 392 K HN 0.232 nan 8.250 nan 0.000 0.452 393 K N 0.376 120.714 120.400 -0.104 0.000 2.281 393 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 393 K C 1.681 178.232 176.600 -0.082 0.000 1.046 393 K CA 1.268 57.510 56.287 -0.076 0.000 0.938 393 K CB 0.047 32.505 32.500 -0.068 0.000 0.737 393 K HN 0.215 nan 8.250 nan 0.000 0.458 394 A N 0.038 122.787 122.820 -0.118 0.000 2.431 394 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 394 A C 1.896 179.433 177.584 -0.079 0.000 1.230 394 A CA -0.118 51.861 52.037 -0.097 0.000 0.928 394 A CB 0.428 19.358 19.000 -0.117 0.000 1.006 394 A HN -0.004 nan 8.150 nan 0.000 0.520 395 V N -0.356 119.509 119.914 -0.082 0.000 2.436 395 V HA -0.058 4.062 4.120 -0.000 0.000 0.240 395 V C 2.232 178.340 176.094 0.025 0.000 1.040 395 V CA 1.423 63.709 62.300 -0.022 0.000 1.052 395 V CB -0.528 31.298 31.823 0.004 0.000 0.707 395 V HN 0.518 nan 8.190 nan 0.000 0.469 396 I N 1.366 121.950 120.570 0.023 0.000 2.194 396 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 396 I C -0.159 176.013 176.117 0.092 0.000 1.093 396 I CA 1.838 63.175 61.300 0.062 0.000 1.355 396 I CB -1.325 36.697 38.000 0.038 0.000 1.046 396 I HN 0.375 nan 8.210 nan 0.000 0.413 397 P HA -0.115 nan 4.420 nan 0.000 0.234 397 P C -0.205 177.189 177.300 0.155 0.000 1.167 397 P CA 1.048 64.138 63.100 -0.016 0.000 0.763 397 P CB -0.181 31.488 31.700 -0.052 0.000 0.835 398 E N 0.359 120.649 120.200 0.150 0.000 2.174 398 E HA 0.472 4.822 4.350 -0.000 0.000 0.282 398 E C -0.032 176.634 176.600 0.110 0.000 0.992 398 E CA -0.744 55.726 56.400 0.117 0.000 0.803 398 E CB 1.369 31.094 29.700 0.041 0.000 1.090 398 E HN 0.026 nan 8.360 nan 0.000 0.396 399 A N 2.971 125.816 122.820 0.041 0.000 2.371 399 A HA 0.339 4.659 4.320 -0.000 0.000 0.257 399 A C -0.086 177.353 177.584 -0.242 0.000 1.089 399 A CA -0.444 51.479 52.037 -0.190 0.000 0.794 399 A CB 0.611 19.426 19.000 -0.309 0.000 1.029 399 A HN 0.408 nan 8.150 nan 0.000 0.488 400 V N 2.798 122.518 119.914 -0.324 0.000 2.459 400 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 400 V C -0.216 175.675 176.094 -0.339 0.000 1.029 400 V CA -0.557 61.579 62.300 -0.273 0.000 0.874 400 V CB 1.571 33.276 31.823 -0.197 0.000 0.985 400 V HN 0.610 nan 8.190 nan 0.000 0.438 401 V N 5.008 124.713 119.914 -0.348 0.000 2.364 401 V HA 0.608 4.728 4.120 -0.000 0.000 0.272 401 V C -0.011 175.929 176.094 -0.257 0.000 1.036 401 V CA 0.014 62.081 62.300 -0.389 0.000 0.880 401 V CB 0.958 32.359 31.823 -0.703 0.000 0.991 401 V HN 1.043 nan 8.190 nan 0.000 0.460 402 E N 3.632 123.722 120.200 -0.182 0.000 2.409 402 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 402 E C -1.950 174.603 176.600 -0.078 0.000 1.079 402 E CA -0.729 55.600 56.400 -0.118 0.000 0.840 402 E CB 2.296 31.925 29.700 -0.118 0.000 1.309 402 E HN 0.287 nan 8.360 nan 0.000 0.447 403 V N 2.134 122.017 119.914 -0.052 0.000 2.530 403 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 403 V C -0.152 175.922 176.094 -0.034 0.000 1.048 403 V CA -0.398 61.882 62.300 -0.033 0.000 0.997 403 V CB 1.211 33.024 31.823 -0.018 0.000 0.987 403 V HN 0.433 nan 8.190 nan 0.000 0.477 404 V N 4.066 123.963 119.914 -0.029 0.000 2.394 404 V HA 0.250 4.370 4.120 -0.000 0.000 0.282 404 V C 0.179 176.275 176.094 0.003 0.000 1.031 404 V CA -0.730 61.557 62.300 -0.022 0.000 0.881 404 V CB 1.684 33.493 31.823 -0.023 0.000 0.982 404 V HN 0.874 nan 8.190 nan 0.000 0.451 405 D N 3.901 124.298 120.400 -0.005 0.000 2.389 405 D HA -0.042 4.598 4.640 -0.000 0.000 0.263 405 D C 1.634 177.919 176.300 -0.026 0.000 1.255 405 D CA 0.084 54.081 54.000 -0.005 0.000 0.914 405 D CB 0.585 41.353 40.800 -0.054 0.000 1.116 405 D HN 0.766 nan 8.370 nan 0.000 0.502 406 H N 3.974 123.022 119.070 -0.038 0.000 2.457 406 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 406 H C 0.764 176.077 175.328 -0.024 0.000 1.092 406 H CA 1.064 57.090 56.048 -0.037 0.000 1.309 406 H CB 0.024 29.760 29.762 -0.042 0.000 1.382 406 H HN 0.413 nan 8.280 nan 0.000 0.535 407 K N 0.816 120.843 120.400 -0.621 0.000 2.442 407 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 407 K C 1.766 178.262 176.600 -0.173 0.000 1.042 407 K CA 1.336 57.387 56.287 -0.395 0.000 0.958 407 K CB 0.080 32.345 32.500 -0.391 0.000 0.766 407 K HN 0.536 nan 8.250 nan 0.000 0.474 408 T N -1.296 113.182 114.554 -0.127 0.000 3.122 408 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 408 T C 0.316 174.993 174.700 -0.037 0.000 1.067 408 T CA -0.402 61.656 62.100 -0.070 0.000 0.966 408 T CB 0.008 68.842 68.868 -0.056 0.000 1.002 408 T HN -0.184 nan 8.240 nan 0.000 0.542 409 L N 3.103 124.312 121.223 -0.023 0.000 2.360 409 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 409 L C 1.004 177.876 176.870 0.003 0.000 1.121 409 L CA -0.703 54.141 54.840 0.007 0.000 0.845 409 L CB 0.850 42.927 42.059 0.030 0.000 1.143 409 L HN 0.457 nan 8.230 nan 0.000 0.452 410 I N 0.059 120.632 120.570 0.005 0.000 3.856 410 I HA 0.426 4.596 4.170 -0.000 0.000 0.330 410 I C 0.138 176.268 176.117 0.021 0.000 1.546 410 I CA -0.095 61.205 61.300 -0.000 0.000 1.132 410 I CB 0.304 38.287 38.000 -0.029 0.000 1.157 410 I HN 0.520 nan 8.210 nan 0.000 0.440 411 S N -0.899 114.826 115.700 0.042 0.000 2.567 411 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 411 S C -1.221 173.423 174.600 0.073 0.000 1.152 411 S CA -0.842 57.394 58.200 0.061 0.000 0.835 411 S CB 1.896 65.144 63.200 0.080 0.000 1.115 411 S HN 0.149 nan 8.310 nan 0.000 0.459 412 D N 2.300 122.746 120.400 0.077 0.000 2.368 412 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 412 D C -2.242 174.117 176.300 0.098 0.000 1.169 412 D CA -0.543 53.506 54.000 0.083 0.000 0.906 412 D CB 0.597 41.443 40.800 0.076 0.000 1.187 412 D HN 0.416 nan 8.370 nan 0.000 0.435 413 P HA 0.210 nan 4.420 nan 0.000 0.276 413 P C -0.674 176.672 177.300 0.077 0.000 1.252 413 P CA -0.608 62.565 63.100 0.121 0.000 0.802 413 P CB 0.871 32.694 31.700 0.205 0.000 1.035 414 C N 1.504 120.821 119.300 0.027 0.000 2.481 414 C HA 0.395 4.855 4.460 -0.000 0.000 0.324 414 C C -0.818 174.155 174.990 -0.028 0.000 1.170 414 C CA -0.429 58.605 59.018 0.025 0.000 1.361 414 C CB 0.096 27.876 27.740 0.067 0.000 1.977 414 C HN 0.513 nan 8.230 nan 0.000 0.459 415 D N 3.000 123.401 120.400 0.002 0.000 2.389 415 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 415 D C 0.991 177.297 176.300 0.010 0.000 1.128 415 D CA 0.215 54.206 54.000 -0.013 0.000 0.884 415 D CB 0.719 41.530 40.800 0.018 0.000 1.194 415 D HN 0.654 nan 8.370 nan 0.000 0.441 416 I N -1.479 119.086 120.570 -0.007 0.000 4.439 416 I HA 0.393 4.563 4.170 -0.000 0.000 0.331 416 I C 0.055 176.172 176.117 0.000 0.000 1.345 416 I CA -0.339 61.001 61.300 0.066 0.000 1.193 416 I CB 0.456 38.524 38.000 0.113 0.000 1.221 416 I HN -0.035 nan 8.210 nan 0.000 0.429 417 K N 0.823 121.152 120.400 -0.119 0.000 2.557 417 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 417 K C -1.993 174.502 176.600 -0.175 0.000 0.933 417 K CA -0.533 55.572 56.287 -0.304 0.000 0.820 417 K CB 1.350 33.446 32.500 -0.674 0.000 1.330 417 K HN 0.270 nan 8.250 nan 0.000 0.432 418 H N 2.653 121.569 119.070 -0.258 0.000 2.667 418 H HA 0.713 5.269 4.556 -0.000 0.000 0.353 418 H C -1.042 174.165 175.328 -0.201 0.000 1.072 418 H CA -0.589 55.343 56.048 -0.193 0.000 1.214 418 H CB 0.897 30.567 29.762 -0.155 0.000 1.600 418 H HN 0.498 nan 8.280 nan 0.000 0.527 419 I N 3.817 124.202 120.570 -0.308 0.000 2.498 419 I HA 0.185 4.354 4.170 -0.000 0.000 0.290 419 I C -1.029 174.975 176.117 -0.189 0.000 1.032 419 I CA -0.634 60.547 61.300 -0.199 0.000 1.073 419 I CB 1.872 39.752 38.000 -0.200 0.000 1.251 419 I HN 0.587 nan 8.210 nan 0.000 0.426 420 D N 5.425 125.767 120.400 -0.097 0.000 2.461 420 D HA 0.224 4.864 4.640 -0.000 0.000 0.240 420 D C 0.498 176.715 176.300 -0.138 0.000 1.094 420 D CA -0.407 53.542 54.000 -0.084 0.000 0.868 420 D CB 1.597 42.403 40.800 0.009 0.000 1.062 420 D HN 0.550 nan 8.370 nan 0.000 0.530 421 C N 2.218 121.373 119.300 -0.242 0.000 2.434 421 C HA -0.075 4.385 4.460 -0.000 0.000 0.298 421 C C 1.792 176.559 174.990 -0.371 0.000 1.495 421 C CA 0.577 59.399 59.018 -0.328 0.000 1.756 421 C CB -1.654 25.859 27.740 -0.378 0.000 1.647 421 C HN 0.652 nan 8.230 nan 0.000 0.579 422 H N -1.360 117.645 119.070 -0.108 0.000 2.557 422 H HA -0.009 4.547 4.556 -0.000 0.000 0.281 422 H C 2.460 177.740 175.328 -0.081 0.000 0.990 422 H CA 1.584 57.574 56.048 -0.097 0.000 1.278 422 H CB 0.162 29.866 29.762 -0.096 0.000 1.451 422 H HN 0.527 nan 8.280 nan 0.000 0.516 423 T N -2.085 112.491 114.554 0.036 0.000 2.990 423 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 423 T C 0.921 175.598 174.700 -0.037 0.000 1.041 423 T CA -0.102 61.997 62.100 -0.002 0.000 1.010 423 T CB -0.046 68.822 68.868 -0.001 0.000 1.003 423 T HN -0.036 nan 8.240 nan 0.000 0.499 424 T N 2.542 117.058 114.554 -0.064 0.000 2.860 424 T HA 0.507 4.857 4.350 -0.000 0.000 0.299 424 T C -0.060 174.587 174.700 -0.088 0.000 1.045 424 T CA -0.259 61.789 62.100 -0.085 0.000 1.071 424 T CB 1.296 70.090 68.868 -0.123 0.000 0.985 424 T HN 0.404 nan 8.240 nan 0.000 0.537 425 S N -0.143 115.508 115.700 -0.081 0.000 2.704 425 S HA 0.439 4.909 4.470 -0.000 0.000 0.296 425 S C 1.039 175.595 174.600 -0.073 0.000 1.138 425 S CA -0.793 57.364 58.200 -0.072 0.000 0.875 425 S CB 1.017 64.187 63.200 -0.051 0.000 1.151 425 S HN 0.580 nan 8.310 nan 0.000 0.500 426 I N 2.592 123.125 120.570 -0.061 0.000 2.286 426 I HA -0.013 4.157 4.170 -0.000 0.000 0.248 426 I C 1.995 178.097 176.117 -0.025 0.000 1.115 426 I CA 1.913 63.182 61.300 -0.051 0.000 1.392 426 I CB -0.518 37.462 38.000 -0.034 0.000 1.065 426 I HN 0.602 nan 8.210 nan 0.000 0.418 427 S N 0.389 116.081 115.700 -0.013 0.000 2.474 427 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 427 S C 1.325 175.940 174.600 0.026 0.000 0.997 427 S CA 1.240 59.447 58.200 0.011 0.000 0.949 427 S CB -0.527 62.678 63.200 0.008 0.000 0.766 427 S HN 0.571 nan 8.310 nan 0.000 0.517 428 D N 1.418 121.819 120.400 0.002 0.000 2.317 428 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 428 D C 1.206 177.526 176.300 0.034 0.000 0.966 428 D CA 0.438 54.440 54.000 0.004 0.000 0.876 428 D CB -0.169 40.603 40.800 -0.047 0.000 0.927 428 D HN 0.344 nan 8.370 nan 0.000 0.519 429 L N 0.457 121.699 121.223 0.032 0.000 2.610 429 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 429 L C 0.180 177.173 176.870 0.205 0.000 1.149 429 L CA 0.686 55.571 54.840 0.075 0.000 0.872 429 L CB -0.218 41.837 42.059 -0.005 0.000 0.992 429 L HN -0.047 nan 8.230 nan 0.000 0.447 430 E N 0.839 121.173 120.200 0.223 0.000 2.267 430 E HA 0.387 4.737 4.350 -0.000 0.000 0.248 430 E C -1.029 175.727 176.600 0.260 0.000 0.899 430 E CA -0.364 56.163 56.400 0.212 0.000 0.764 430 E CB 1.337 31.139 29.700 0.169 0.000 1.227 430 E HN 0.082 nan 8.360 nan 0.000 0.421 431 F N -0.854 119.123 119.950 0.046 0.000 2.691 431 F HA 0.810 5.337 4.527 -0.000 0.000 0.334 431 F C -0.428 175.401 175.800 0.049 0.000 1.107 431 F CA -1.032 56.989 58.000 0.035 0.000 0.991 431 F CB 1.681 40.690 39.000 0.016 0.000 1.400 431 F HN 0.009 nan 8.300 nan 0.000 0.503 432 S N 0.464 116.249 115.700 0.142 0.000 2.540 432 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 432 S C -1.484 173.241 174.600 0.208 0.000 1.123 432 S CA -0.638 57.593 58.200 0.052 0.000 0.907 432 S CB 1.761 64.980 63.200 0.032 0.000 1.081 432 S HN 0.840 nan 8.310 nan 0.000 0.476 433 S N 1.925 117.747 115.700 0.203 0.000 2.546 433 S HA 0.449 4.919 4.470 -0.000 0.000 0.272 433 S C -2.037 172.696 174.600 0.223 0.000 1.140 433 S CA -0.741 57.608 58.200 0.248 0.000 0.920 433 S CB 0.917 64.333 63.200 0.360 0.000 1.083 433 S HN 0.666 nan 8.310 nan 0.000 0.476 434 D N 3.476 123.959 120.400 0.137 0.000 2.210 434 D HA 0.578 5.218 4.640 -0.000 0.000 0.249 434 D C -0.439 175.927 176.300 0.111 0.000 1.078 434 D CA 0.179 54.191 54.000 0.020 0.000 0.875 434 D CB 1.106 41.892 40.800 -0.023 0.000 1.175 434 D HN 0.450 nan 8.370 nan 0.000 0.440 435 F N -1.683 118.292 119.950 0.041 0.000 2.643 435 F HA 0.636 5.163 4.527 -0.000 0.000 0.314 435 F C -0.938 174.888 175.800 0.043 0.000 1.096 435 F CA -0.920 57.107 58.000 0.046 0.000 0.953 435 F CB 1.480 40.515 39.000 0.059 0.000 1.345 435 F HN -0.049 nan 8.300 nan 0.000 0.468 436 T N 2.897 117.612 114.554 0.269 0.000 2.937 436 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 436 T C -0.871 173.983 174.700 0.257 0.000 0.991 436 T CA -0.478 61.725 62.100 0.173 0.000 0.990 436 T CB 1.278 70.196 68.868 0.083 0.000 0.991 436 T HN 0.640 nan 8.240 nan 0.000 0.440 437 L N 2.701 124.089 121.223 0.274 0.000 2.289 437 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 437 L C 0.350 177.309 176.870 0.149 0.000 1.049 437 L CA -0.997 53.976 54.840 0.221 0.000 0.804 437 L CB 0.944 43.154 42.059 0.251 0.000 1.195 437 L HN 0.279 nan 8.230 nan 0.000 0.428 438 R N 1.838 122.408 120.500 0.116 0.000 2.198 438 R HA 0.279 4.619 4.340 -0.000 0.000 0.339 438 R C -0.579 175.768 176.300 0.079 0.000 1.020 438 R CA -0.411 55.742 56.100 0.089 0.000 0.864 438 R CB 0.574 30.919 30.300 0.074 0.000 1.105 438 R HN 0.560 nan 8.270 nan 0.000 0.463 439 T N 2.902 117.500 114.554 0.074 0.000 2.946 439 T HA 0.029 4.379 4.350 -0.000 0.000 0.311 439 T C 0.811 175.537 174.700 0.043 0.000 1.063 439 T CA 0.530 62.664 62.100 0.057 0.000 1.139 439 T CB 0.812 69.711 68.868 0.053 0.000 0.994 439 T HN 0.549 nan 8.240 nan 0.000 0.547 440 T N 2.894 117.468 114.554 0.034 0.000 2.959 440 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 440 T C 0.306 175.015 174.700 0.016 0.000 1.003 440 T CA 0.294 62.410 62.100 0.027 0.000 0.950 440 T CB 0.305 69.191 68.868 0.030 0.000 1.090 440 T HN 0.451 nan 8.240 nan 0.000 0.503 441 K N 0.941 121.345 120.400 0.007 0.000 2.508 441 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 441 K C -1.309 175.285 176.600 -0.010 0.000 0.949 441 K CA -0.687 55.599 56.287 -0.003 0.000 0.834 441 K CB 1.906 34.399 32.500 -0.011 0.000 1.365 441 K HN -0.221 nan 8.250 nan 0.000 0.437 442 T N 1.748 116.295 114.554 -0.011 0.000 2.782 442 T HA 0.530 4.880 4.350 -0.000 0.000 0.298 442 T C -0.652 174.031 174.700 -0.029 0.000 0.944 442 T CA -0.243 61.848 62.100 -0.015 0.000 1.001 442 T CB 0.378 69.242 68.868 -0.007 0.000 0.932 442 T HN 0.658 nan 8.240 nan 0.000 0.524 443 A N 3.580 126.372 122.820 -0.048 0.000 2.515 443 A HA 0.825 5.145 4.320 -0.000 0.000 0.299 443 A C -1.143 176.379 177.584 -0.102 0.000 1.179 443 A CA -1.038 50.961 52.037 -0.064 0.000 0.656 443 A CB 1.178 20.140 19.000 -0.063 0.000 1.306 443 A HN 0.655 nan 8.150 nan 0.000 0.459 444 M N 0.910 120.442 119.600 -0.113 0.000 2.108 444 M HA 0.488 4.968 4.480 -0.000 0.000 0.354 444 M C -0.492 175.673 176.300 -0.225 0.000 1.229 444 M CA -0.279 54.924 55.300 -0.161 0.000 1.081 444 M CB 0.722 33.252 32.600 -0.116 0.000 1.606 444 M HN 0.814 nan 8.290 nan 0.000 0.467 445 C N 5.543 124.599 119.300 -0.407 0.000 2.464 445 C HA 0.459 4.919 4.460 -0.000 0.000 0.370 445 C C 1.571 176.395 174.990 -0.277 0.000 1.267 445 C CA 0.383 59.137 59.018 -0.440 0.000 1.781 445 C CB -1.002 26.199 27.740 -0.898 0.000 2.431 445 C HN 1.037 nan 8.230 nan 0.000 0.556 446 T N 2.606 117.086 114.554 -0.123 0.000 2.990 446 T HA 0.531 4.881 4.350 -0.000 0.000 0.249 446 T C 0.401 175.175 174.700 0.124 0.000 1.039 446 T CA 0.567 62.646 62.100 -0.034 0.000 1.036 446 T CB 0.184 69.038 68.868 -0.023 0.000 0.994 446 T HN 1.316 nan 8.240 nan 0.000 0.489 447 A N 0.078 122.954 122.820 0.093 0.000 2.540 447 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 447 A C -1.897 175.756 177.584 0.114 0.000 1.083 447 A CA -0.748 51.370 52.037 0.134 0.000 0.650 447 A CB 1.167 20.231 19.000 0.107 0.000 1.292 447 A HN 0.281 nan 8.150 nan 0.000 0.435 448 V N 0.204 120.202 119.914 0.140 0.000 2.588 448 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 448 V C 0.290 176.469 176.094 0.141 0.000 1.042 448 V CA -0.052 62.337 62.300 0.148 0.000 0.877 448 V CB 1.511 33.437 31.823 0.172 0.000 0.996 448 V HN 1.683 nan 8.190 nan 0.000 0.425 449 A N 2.998 125.880 122.820 0.103 0.000 2.337 449 A HA 0.939 5.259 4.320 -0.000 0.000 0.329 449 A C 0.156 177.830 177.584 0.151 0.000 1.146 449 A CA -0.130 51.944 52.037 0.062 0.000 0.800 449 A CB 1.520 20.555 19.000 0.059 0.000 1.220 449 A HN 1.131 nan 8.150 nan 0.000 0.472 450 G N 0.010 108.876 108.800 0.110 0.000 2.453 450 G HA2 0.701 4.661 3.960 -0.000 0.000 0.323 450 G HA3 0.701 4.661 3.960 -0.000 0.000 0.323 450 G C -0.891 174.255 174.900 0.410 0.000 1.198 450 G CA -0.427 44.847 45.100 0.289 0.000 0.959 450 G HN 1.386 nan 8.290 nan 0.000 0.482 451 Y N -0.591 119.899 120.300 0.318 0.000 2.853 451 Y HA 0.813 5.363 4.550 -0.000 0.000 0.326 451 Y C -1.351 174.669 175.900 0.201 0.000 1.384 451 Y CA -2.305 55.908 58.100 0.188 0.000 1.077 451 Y CB 1.232 39.687 38.460 -0.008 0.000 1.395 451 Y HN 0.871 nan 8.280 nan 0.000 0.451 452 F N -0.910 119.134 119.950 0.156 0.000 2.662 452 F HA 0.845 5.372 4.527 -0.000 0.000 0.312 452 F C -1.959 173.785 175.800 -0.093 0.000 1.113 452 F CA -1.033 56.917 58.000 -0.084 0.000 0.951 452 F CB 1.866 40.740 39.000 -0.211 0.000 1.344 452 F HN 0.393 nan 8.300 nan 0.000 0.462 453 D N 1.906 122.315 120.400 0.016 0.000 2.575 453 D HA 0.578 5.218 4.640 -0.000 0.000 0.236 453 D C -0.810 175.288 176.300 -0.337 0.000 1.075 453 D CA -0.147 53.706 54.000 -0.245 0.000 0.860 453 D CB 2.660 43.360 40.800 -0.166 0.000 1.475 453 D HN 0.443 nan 8.370 nan 0.000 0.474 454 I N 1.557 121.664 120.570 -0.771 0.000 2.474 454 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 454 I C -0.887 174.777 176.117 -0.754 0.000 1.005 454 I CA -0.641 60.223 61.300 -0.726 0.000 1.113 454 I CB 1.035 38.441 38.000 -0.991 0.000 1.289 454 I HN 0.293 nan 8.210 nan 0.000 0.436 455 Y N 4.740 124.746 120.300 -0.491 0.000 2.425 455 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 455 Y C -0.644 174.940 175.900 -0.526 0.000 0.969 455 Y CA -0.744 57.146 58.100 -0.349 0.000 1.052 455 Y CB 2.025 40.366 38.460 -0.199 0.000 1.215 455 Y HN 0.261 nan 8.280 nan 0.000 0.451 456 F N 2.727 122.678 119.950 0.001 0.000 2.382 456 F HA 0.437 4.964 4.527 -0.000 0.000 0.361 456 F C 0.664 176.511 175.800 0.078 0.000 1.109 456 F CA -0.244 57.682 58.000 -0.123 0.000 1.031 456 F CB 1.217 39.929 39.000 -0.480 0.000 1.234 456 F HN 0.592 nan 8.300 nan 0.000 0.445 457 E N 1.137 121.506 120.200 0.281 0.000 2.717 457 E HA 0.022 4.372 4.350 -0.000 0.000 0.204 457 E C 0.284 177.046 176.600 0.270 0.000 0.911 457 E CA -0.238 56.312 56.400 0.250 0.000 1.370 457 E CB 0.174 29.966 29.700 0.153 0.000 1.315 457 E HN 0.348 nan 8.360 nan 0.000 0.643 458 K N 2.199 122.776 120.400 0.296 0.000 2.466 458 K HA -0.065 4.255 4.320 -0.000 0.000 0.278 458 K C -0.229 176.560 176.600 0.315 0.000 1.048 458 K CA 0.725 57.159 56.287 0.244 0.000 1.088 458 K CB -0.245 32.351 32.500 0.160 0.000 0.884 458 K HN 0.230 nan 8.250 nan 0.000 0.478 459 N N 1.504 120.309 118.700 0.176 0.000 2.741 459 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 459 N C -0.956 174.677 175.510 0.205 0.000 1.112 459 N CA 0.382 53.524 53.050 0.154 0.000 0.750 459 N CB -1.280 37.329 38.487 0.203 0.000 1.119 459 N HN 0.420 nan 8.380 nan 0.000 0.561 460 C N -0.375 119.034 119.300 0.182 0.000 2.388 460 C HA 0.233 4.693 4.460 -0.000 0.000 0.362 460 C C 1.646 176.676 174.990 0.065 0.000 1.266 460 C CA -0.371 58.781 59.018 0.223 0.000 2.028 460 C CB 0.384 28.299 27.740 0.291 0.000 2.440 460 C HN 0.383 nan 8.230 nan 0.000 0.547 461 H N 0.200 119.421 119.070 0.250 0.000 2.595 461 H HA 0.149 4.705 4.556 -0.000 0.000 0.265 461 H C 0.181 175.585 175.328 0.128 0.000 0.953 461 H CA 0.598 56.719 56.048 0.122 0.000 1.197 461 H CB 0.245 30.023 29.762 0.027 0.000 1.438 461 H HN 0.521 nan 8.280 nan 0.000 0.531 462 N N 1.505 120.360 118.700 0.259 0.000 2.617 462 N HA 0.151 4.891 4.740 -0.000 0.000 0.263 462 N C -0.855 174.782 175.510 0.212 0.000 1.074 462 N CA -0.298 52.869 53.050 0.195 0.000 0.841 462 N CB 1.494 40.078 38.487 0.161 0.000 1.221 462 N HN 0.190 nan 8.380 nan 0.000 0.529 463 R N 0.458 121.077 120.500 0.198 0.000 2.582 463 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 463 R C -0.140 176.288 176.300 0.213 0.000 1.078 463 R CA -0.441 55.795 56.100 0.227 0.000 1.127 463 R CB 1.170 31.591 30.300 0.202 0.000 1.038 463 R HN 0.074 nan 8.270 nan 0.000 0.500 464 V N 2.274 122.345 119.914 0.262 0.000 2.735 464 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 464 V C -0.482 175.767 176.094 0.260 0.000 1.061 464 V CA -0.701 61.742 62.300 0.238 0.000 0.913 464 V CB 2.380 34.308 31.823 0.174 0.000 1.005 464 V HN 0.486 nan 8.190 nan 0.000 0.428 465 V N 4.457 124.459 119.914 0.147 0.000 3.012 465 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 465 V C -1.169 174.950 176.094 0.042 0.000 1.166 465 V CA -0.725 61.533 62.300 -0.071 0.000 0.974 465 V CB 1.918 33.607 31.823 -0.224 0.000 1.040 465 V HN 0.878 nan 8.190 nan 0.000 0.428 466 F N 0.989 120.822 119.950 -0.194 0.000 2.619 466 F HA 0.888 5.415 4.527 -0.000 0.000 0.308 466 F C -0.711 174.980 175.800 -0.182 0.000 1.097 466 F CA -0.732 57.196 58.000 -0.121 0.000 0.953 466 F CB 1.852 40.847 39.000 -0.007 0.000 1.287 466 F HN 0.442 nan 8.300 nan 0.000 0.446 467 S N 0.383 116.103 115.700 0.032 0.000 2.532 467 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 467 S C 0.050 174.623 174.600 -0.045 0.000 1.083 467 S CA 0.056 58.194 58.200 -0.104 0.000 1.025 467 S CB 1.415 64.569 63.200 -0.077 0.000 1.056 467 S HN 1.100 nan 8.310 nan 0.000 0.494 468 T N 0.839 115.253 114.554 -0.233 0.000 3.248 468 T HA 0.451 4.801 4.350 -0.000 0.000 0.271 468 T C 0.669 175.195 174.700 -0.290 0.000 1.005 468 T CA -0.266 61.686 62.100 -0.247 0.000 0.902 468 T CB -0.141 68.368 68.868 -0.598 0.000 1.102 468 T HN 0.606 nan 8.240 nan 0.000 0.548 469 G N 1.974 110.474 108.800 -0.500 0.000 2.528 469 G HA2 0.505 4.465 3.960 -0.000 0.000 0.289 469 G HA3 0.505 4.465 3.960 -0.000 0.000 0.289 469 G C -1.639 172.939 174.900 -0.537 0.000 1.192 469 G CA -1.801 42.645 45.100 -1.091 0.000 0.921 469 G HN 0.012 nan 8.290 nan 0.000 0.512 470 P HA -0.086 nan 4.420 nan 0.000 0.219 470 P C 1.460 178.679 177.300 -0.134 0.000 1.146 470 P CA 0.940 63.926 63.100 -0.190 0.000 0.808 470 P CB 0.318 31.955 31.700 -0.105 0.000 0.779 471 Q N -1.123 118.570 119.800 -0.179 0.000 2.403 471 Q HA 0.165 4.505 4.340 -0.000 0.000 0.203 471 Q C 0.525 176.429 176.000 -0.161 0.000 0.932 471 Q CA 0.557 56.274 55.803 -0.144 0.000 0.945 471 Q CB 0.078 28.759 28.738 -0.095 0.000 1.045 471 Q HN 0.228 nan 8.270 nan 0.000 0.511 472 S N 0.020 115.623 115.700 -0.161 0.000 2.704 472 S HA 0.357 4.827 4.470 -0.000 0.000 0.305 472 S C -0.070 174.475 174.600 -0.090 0.000 1.107 472 S CA -0.532 57.600 58.200 -0.114 0.000 0.993 472 S CB 1.713 64.855 63.200 -0.097 0.000 1.110 472 S HN 0.031 nan 8.310 nan 0.000 0.534 473 T N 3.148 117.668 114.554 -0.057 0.000 2.933 473 T HA 0.038 4.388 4.350 -0.000 0.000 0.306 473 T C 0.213 174.901 174.700 -0.020 0.000 1.045 473 T CA 0.414 62.491 62.100 -0.038 0.000 1.143 473 T CB -0.095 68.759 68.868 -0.023 0.000 1.003 473 T HN 0.377 nan 8.240 nan 0.000 0.540 474 K N 2.336 122.727 120.400 -0.014 0.000 2.414 474 K HA 0.318 4.638 4.320 -0.000 0.000 0.272 474 K C 0.874 177.496 176.600 0.038 0.000 0.993 474 K CA -0.293 55.999 56.287 0.008 0.000 0.964 474 K CB 0.301 32.805 32.500 0.006 0.000 0.925 474 K HN 0.764 nan 8.250 nan 0.000 0.487 475 T N -2.710 111.891 114.554 0.078 0.000 2.864 475 T HA 0.149 4.499 4.350 -0.000 0.000 0.289 475 T C 1.135 175.898 174.700 0.106 0.000 1.082 475 T CA -0.881 61.293 62.100 0.124 0.000 1.009 475 T CB 1.060 70.097 68.868 0.281 0.000 1.234 475 T HN 0.819 nan 8.240 nan 0.000 0.526 476 H N -0.792 118.243 119.070 -0.057 0.000 2.545 476 H HA 0.001 4.557 4.556 -0.000 0.000 0.282 476 H C 0.658 176.023 175.328 0.062 0.000 1.020 476 H CA 0.421 56.410 56.048 -0.099 0.000 1.243 476 H CB -0.069 29.523 29.762 -0.283 0.000 1.377 476 H HN 0.624 nan 8.280 nan 0.000 0.581 477 W N 2.272 123.437 121.300 -0.225 0.000 2.863 477 W HA 0.082 4.742 4.660 -0.000 0.000 0.258 477 W C 0.993 177.588 176.519 0.127 0.000 1.298 477 W CA 0.372 57.734 57.345 0.028 0.000 1.451 477 W CB 0.228 29.697 29.460 0.014 0.000 1.107 477 W HN 0.180 nan 8.180 nan 0.000 0.641 478 K N -0.217 120.323 120.400 0.233 0.000 1.779 478 K HA -0.327 3.993 4.320 -0.000 0.000 0.128 478 K C -0.020 176.636 176.600 0.093 0.000 1.288 478 K CA 1.531 57.882 56.287 0.106 0.000 0.398 478 K CB -1.350 31.174 32.500 0.040 0.000 0.609 478 K HN 0.059 nan 8.250 nan 0.000 0.874 479 Q N -0.493 119.332 119.800 0.041 0.000 2.482 479 Q HA 0.400 4.740 4.340 -0.000 0.000 0.286 479 Q C -1.686 174.273 176.000 -0.069 0.000 1.007 479 Q CA -0.435 55.394 55.803 0.042 0.000 0.801 479 Q CB 2.553 31.299 28.738 0.013 0.000 1.455 479 Q HN 0.454 nan 8.270 nan 0.000 0.398 480 T N 1.481 115.961 114.554 -0.124 0.000 2.799 480 T HA 0.663 5.013 4.350 -0.000 0.000 0.286 480 T C -0.382 173.927 174.700 -0.652 0.000 0.973 480 T CA -0.358 61.481 62.100 -0.435 0.000 1.035 480 T CB 0.204 68.720 68.868 -0.587 0.000 0.932 480 T HN 0.313 nan 8.240 nan 0.000 0.469 481 I N 3.255 123.405 120.570 -0.699 0.000 2.406 481 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 481 I C -0.935 174.721 176.117 -0.768 0.000 0.999 481 I CA -0.848 60.089 61.300 -0.604 0.000 1.124 481 I CB 1.323 39.150 38.000 -0.289 0.000 1.289 481 I HN 0.574 nan 8.210 nan 0.000 0.441 482 F N 6.544 126.285 119.950 -0.349 0.000 2.293 482 F HA 0.432 4.959 4.527 -0.000 0.000 0.370 482 F C 0.144 175.824 175.800 -0.200 0.000 1.090 482 F CA -0.618 57.032 58.000 -0.583 0.000 1.133 482 F CB 0.507 38.970 39.000 -0.895 0.000 1.360 482 F HN 0.173 nan 8.300 nan 0.000 0.489 483 L N 4.208 125.495 121.223 0.107 0.000 2.426 483 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 483 L C -0.000 177.090 176.870 0.367 0.000 1.169 483 L CA -0.295 54.673 54.840 0.213 0.000 0.836 483 L CB 0.628 42.757 42.059 0.117 0.000 1.112 483 L HN 0.502 nan 8.230 nan 0.000 0.465 484 L N 3.045 124.488 121.223 0.367 0.000 2.292 484 L HA 0.183 4.523 4.340 -0.000 0.000 0.284 484 L C 1.375 178.468 176.870 0.371 0.000 1.065 484 L CA -0.249 54.808 54.840 0.361 0.000 0.806 484 L CB 1.343 43.596 42.059 0.323 0.000 1.175 484 L HN 0.711 nan 8.230 nan 0.000 0.431 485 E N 2.517 122.876 120.200 0.265 0.000 2.118 485 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 485 E C -0.058 176.672 176.600 0.217 0.000 0.992 485 E CA 1.204 57.735 56.400 0.218 0.000 0.804 485 E CB 0.335 30.107 29.700 0.121 0.000 0.741 485 E HN 0.470 nan 8.360 nan 0.000 0.458 486 K N 1.032 121.540 120.400 0.181 0.000 2.579 486 K HA 0.398 4.718 4.320 -0.000 0.000 0.225 486 K C -2.829 173.872 176.600 0.167 0.000 0.992 486 K CA -1.949 54.420 56.287 0.137 0.000 1.018 486 K CB 1.609 34.172 32.500 0.106 0.000 1.249 486 K HN -0.187 nan 8.250 nan 0.000 0.489 487 P HA 0.007 nan 4.420 nan 0.000 0.267 487 P C -0.859 176.526 177.300 0.140 0.000 1.200 487 P CA 0.063 63.181 63.100 0.028 0.000 0.772 487 P CB 0.161 31.745 31.700 -0.193 0.000 0.855 488 F N 0.378 120.323 119.950 -0.009 0.000 2.565 488 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 488 F C -2.991 172.810 175.800 0.002 0.000 1.091 488 F CA -3.583 54.417 58.000 0.000 0.000 0.915 488 F CB 0.900 39.908 39.000 0.014 0.000 1.208 488 F HN 0.074 nan 8.300 nan 0.000 0.453 489 P HA 0.228 nan 4.420 nan 0.000 0.271 489 P C -0.917 176.397 177.300 0.023 0.000 1.220 489 P CA -0.166 62.929 63.100 -0.008 0.000 0.768 489 P CB 1.489 33.212 31.700 0.038 0.000 0.848 490 V N 4.397 124.274 119.914 -0.061 0.000 2.823 490 V HA 0.440 4.560 4.120 -0.000 0.000 0.312 490 V C -0.133 175.962 176.094 0.001 0.000 1.072 490 V CA -0.619 61.672 62.300 -0.015 0.000 0.937 490 V CB 2.438 34.192 31.823 -0.116 0.000 1.013 490 V HN 0.379 nan 8.190 nan 0.000 0.430 491 K N 2.377 122.796 120.400 0.031 0.000 2.316 491 K HA 0.791 5.111 4.320 -0.000 0.000 0.251 491 K C -0.239 176.376 176.600 0.026 0.000 0.934 491 K CA -0.221 56.080 56.287 0.023 0.000 0.802 491 K CB 1.892 34.409 32.500 0.029 0.000 1.171 491 K HN 0.880 nan 8.250 nan 0.000 0.426 492 A N 1.568 124.398 122.820 0.018 0.000 2.546 492 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 492 A C 1.198 178.799 177.584 0.027 0.000 1.063 492 A CA 1.239 53.289 52.037 0.021 0.000 0.757 492 A CB -0.827 18.182 19.000 0.015 0.000 0.991 492 A HN 0.997 nan 8.150 nan 0.000 0.503 493 G N 1.240 110.060 108.800 0.033 0.000 2.217 493 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 493 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 493 G C 0.233 175.158 174.900 0.041 0.000 0.990 493 G CA 0.424 45.544 45.100 0.034 0.000 0.627 493 G HN 0.953 nan 8.290 nan 0.000 0.522 494 E N 0.722 120.951 120.200 0.048 0.000 2.404 494 E HA 0.544 4.894 4.350 -0.000 0.000 0.261 494 E C 0.448 177.089 176.600 0.068 0.000 1.074 494 E CA 0.248 56.683 56.400 0.058 0.000 0.917 494 E CB 0.728 30.471 29.700 0.071 0.000 0.965 494 E HN 0.730 nan 8.360 nan 0.000 0.433 495 A N 4.340 127.200 122.820 0.066 0.000 2.287 495 A HA 0.463 4.783 4.320 -0.000 0.000 0.317 495 A C -0.921 176.710 177.584 0.078 0.000 1.220 495 A CA -0.654 51.425 52.037 0.070 0.000 0.835 495 A CB 0.352 19.382 19.000 0.050 0.000 1.180 495 A HN 0.523 nan 8.150 nan 0.000 0.500 496 L N 3.415 124.703 121.223 0.108 0.000 2.276 496 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 496 L C 0.017 176.916 176.870 0.047 0.000 1.024 496 L CA -0.721 54.186 54.840 0.112 0.000 0.826 496 L CB 1.057 43.246 42.059 0.217 0.000 1.211 496 L HN 0.539 nan 8.230 nan 0.000 0.422 497 K N 2.647 123.022 120.400 -0.042 0.000 2.249 497 K HA 0.672 4.992 4.320 -0.000 0.000 0.280 497 K C 0.238 176.652 176.600 -0.310 0.000 1.033 497 K CA -0.205 55.986 56.287 -0.159 0.000 0.946 497 K CB 2.090 34.514 32.500 -0.128 0.000 1.005 497 K HN 0.825 nan 8.250 nan 0.000 0.469 498 G N 1.296 109.675 108.800 -0.702 0.000 2.721 498 G HA2 0.499 4.459 3.960 -0.000 0.000 0.296 498 G HA3 0.499 4.459 3.960 -0.000 0.000 0.296 498 G C -1.424 172.850 174.900 -1.043 0.000 1.383 498 G CA -0.497 44.028 45.100 -0.957 0.000 0.788 498 G HN 0.333 nan 8.290 nan 0.000 0.500 499 K N -0.213 119.859 120.400 -0.546 0.000 2.525 499 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 499 K C -1.930 174.775 176.600 0.175 0.000 0.934 499 K CA -0.628 55.579 56.287 -0.133 0.000 0.802 499 K CB 2.779 35.221 32.500 -0.097 0.000 1.295 499 K HN 0.470 nan 8.250 nan 0.000 0.433 500 I N 1.565 122.294 120.570 0.264 0.000 2.619 500 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 500 I C -1.364 174.753 176.117 0.000 0.000 1.100 500 I CA -0.262 61.132 61.300 0.156 0.000 1.043 500 I CB 2.348 40.457 38.000 0.183 0.000 1.239 500 I HN 0.467 nan 8.210 nan 0.000 0.420 501 T N 6.273 120.780 114.554 -0.080 0.000 2.841 501 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 501 T C -0.946 173.630 174.700 -0.207 0.000 0.991 501 T CA -0.419 61.577 62.100 -0.174 0.000 0.966 501 T CB 1.820 70.637 68.868 -0.085 0.000 0.962 501 T HN 0.248 nan 8.240 nan 0.000 0.438 502 V N 4.599 124.261 119.914 -0.420 0.000 2.448 502 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 502 V C -0.382 175.674 176.094 -0.064 0.000 1.025 502 V CA -0.730 61.423 62.300 -0.245 0.000 0.859 502 V CB 1.436 33.025 31.823 -0.390 0.000 0.988 502 V HN 0.902 nan 8.190 nan 0.000 0.431 503 H N 4.623 123.670 119.070 -0.038 0.000 2.930 503 H HA 0.499 5.055 4.556 -0.000 0.000 0.371 503 H C -0.946 174.414 175.328 0.053 0.000 1.169 503 H CA -0.933 55.117 56.048 0.003 0.000 1.157 503 H CB 2.466 32.225 29.762 -0.005 0.000 1.789 503 H HN 0.748 nan 8.280 nan 0.000 0.547 504 K N 2.806 122.829 120.400 -0.628 0.000 2.174 504 K HA 0.141 4.461 4.320 -0.000 0.000 0.275 504 K C 0.076 176.361 176.600 -0.526 0.000 1.015 504 K CA -0.870 55.174 56.287 -0.406 0.000 0.933 504 K CB 1.039 33.402 32.500 -0.229 0.000 1.025 504 K HN 0.347 nan 8.250 nan 0.000 0.463 505 N N 3.137 121.736 118.700 -0.168 0.000 2.414 505 N HA -0.094 4.646 4.740 -0.000 0.000 0.268 505 N C 0.524 176.002 175.510 -0.054 0.000 1.286 505 N CA 0.084 53.104 53.050 -0.050 0.000 0.896 505 N CB 0.773 39.276 38.487 0.028 0.000 1.093 505 N HN 0.678 nan 8.380 nan 0.000 0.480 506 K N 3.124 123.532 120.400 0.014 0.000 2.283 506 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 506 K C 1.549 178.162 176.600 0.021 0.000 1.048 506 K CA 1.305 57.612 56.287 0.035 0.000 0.948 506 K CB -0.667 31.894 32.500 0.103 0.000 0.742 506 K HN 0.536 nan 8.250 nan 0.000 0.458 507 K N 1.515 121.929 120.400 0.025 0.000 2.314 507 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 507 K C 0.189 176.794 176.600 0.009 0.000 1.045 507 K CA 1.175 57.474 56.287 0.020 0.000 0.988 507 K CB -0.072 32.445 32.500 0.029 0.000 0.783 507 K HN 0.320 nan 8.250 nan 0.000 0.484 508 D N -1.053 119.347 120.400 0.002 0.000 2.527 508 D HA 0.263 4.903 4.640 -0.000 0.000 0.242 508 D C -2.614 173.663 176.300 -0.039 0.000 1.285 508 D CA -2.006 51.987 54.000 -0.012 0.000 0.886 508 D CB 1.665 42.475 40.800 0.017 0.000 1.402 508 D HN -0.103 nan 8.370 nan 0.000 0.528 509 P HA -0.083 nan 4.420 nan 0.000 0.227 509 P C 0.955 178.173 177.300 -0.135 0.000 1.145 509 P CA 0.724 63.763 63.100 -0.101 0.000 0.769 509 P CB 0.190 31.830 31.700 -0.100 0.000 0.769 510 R N -1.702 118.701 120.500 -0.161 0.000 2.312 510 R HA 0.232 4.572 4.340 -0.000 0.000 0.205 510 R C 0.511 176.704 176.300 -0.178 0.000 0.904 510 R CA 0.236 56.175 56.100 -0.268 0.000 1.052 510 R CB 0.312 30.361 30.300 -0.418 0.000 1.014 510 R HN 0.148 nan 8.270 nan 0.000 0.503 511 S N 0.384 116.105 115.700 0.034 0.000 2.690 511 S HA 0.541 5.011 4.470 -0.000 0.000 0.291 511 S C -0.262 174.473 174.600 0.224 0.000 1.138 511 S CA -0.600 57.778 58.200 0.297 0.000 1.013 511 S CB 1.660 65.018 63.200 0.263 0.000 1.053 511 S HN 0.029 nan 8.310 nan 0.000 0.539 512 L N 1.493 122.899 121.223 0.305 0.000 2.303 512 L HA 0.667 5.007 4.340 -0.000 0.000 0.266 512 L C -1.042 175.937 176.870 0.182 0.000 1.011 512 L CA -0.795 54.173 54.840 0.213 0.000 0.818 512 L CB 1.391 43.631 42.059 0.302 0.000 1.326 512 L HN 0.484 nan 8.230 nan 0.000 0.435 513 I N 1.362 122.027 120.570 0.159 0.000 2.447 513 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 513 I C -0.974 175.248 176.117 0.175 0.000 1.023 513 I CA -0.601 60.804 61.300 0.175 0.000 1.083 513 I CB 2.268 40.380 38.000 0.188 0.000 1.245 513 I HN 0.132 nan 8.210 nan 0.000 0.434 514 V N 4.637 124.664 119.914 0.189 0.000 2.448 514 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 514 V C -0.120 176.045 176.094 0.117 0.000 1.025 514 V CA -0.497 61.882 62.300 0.131 0.000 0.859 514 V CB 1.821 33.707 31.823 0.104 0.000 0.988 514 V HN 0.683 nan 8.190 nan 0.000 0.431 515 T N 6.386 120.965 114.554 0.042 0.000 2.758 515 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 515 T C -0.698 174.016 174.700 0.024 0.000 0.981 515 T CA -0.217 61.904 62.100 0.035 0.000 0.965 515 T CB 1.223 70.094 68.868 0.004 0.000 0.927 515 T HN 0.432 nan 8.240 nan 0.000 0.448 516 L N 3.505 124.769 121.223 0.069 0.000 2.385 516 L HA 0.704 5.044 4.340 -0.000 0.000 0.273 516 L C -0.632 176.293 176.870 0.091 0.000 0.990 516 L CA -0.042 54.844 54.840 0.077 0.000 0.821 516 L CB 2.209 44.289 42.059 0.035 0.000 1.279 516 L HN 0.567 nan 8.230 nan 0.000 0.412 517 T N 5.773 120.373 114.554 0.077 0.000 2.812 517 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 517 T C -1.401 173.309 174.700 0.016 0.000 0.990 517 T CA -0.285 61.827 62.100 0.020 0.000 0.960 517 T CB 1.229 70.074 68.868 -0.037 0.000 0.948 517 T HN 0.503 nan 8.240 nan 0.000 0.438 518 L N 3.283 124.509 121.223 0.006 0.000 2.505 518 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 518 L C 0.274 177.028 176.870 -0.194 0.000 0.952 518 L CA -0.156 54.674 54.840 -0.016 0.000 0.840 518 L CB 1.745 43.907 42.059 0.172 0.000 1.358 518 L HN 0.833 nan 8.230 nan 0.000 0.409 519 N N 2.903 121.393 118.700 -0.349 0.000 2.735 519 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 519 N C -0.330 174.998 175.510 -0.304 0.000 1.083 519 N CA 0.808 53.525 53.050 -0.555 0.000 0.703 519 N CB -0.294 37.447 38.487 -1.242 0.000 1.005 519 N HN 0.824 nan 8.380 nan 0.000 0.550 520 S N -1.238 114.347 115.700 -0.191 0.000 3.682 520 S HA -0.189 4.281 4.470 -0.000 0.000 0.354 520 S C -0.340 174.199 174.600 -0.103 0.000 1.034 520 S CA 1.173 59.296 58.200 -0.127 0.000 1.084 520 S CB -1.244 61.889 63.200 -0.113 0.000 0.903 520 S HN 0.729 nan 8.310 nan 0.000 0.470 521 S N 0.174 115.818 115.700 -0.093 0.000 2.619 521 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 521 S C -0.352 174.233 174.600 -0.024 0.000 1.150 521 S CA -0.308 57.859 58.200 -0.053 0.000 0.978 521 S CB 1.675 64.847 63.200 -0.047 0.000 1.041 521 S HN 0.275 nan 8.310 nan 0.000 0.485 522 T N 4.449 118.989 114.554 -0.023 0.000 2.855 522 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 522 T C -0.967 173.713 174.700 -0.033 0.000 1.007 522 T CA -0.603 61.488 62.100 -0.015 0.000 1.009 522 T CB 1.483 70.334 68.868 -0.027 0.000 0.983 522 T HN 0.673 nan 8.240 nan 0.000 0.455 523 Q N 0.789 120.563 119.800 -0.044 0.000 2.340 523 Q HA 0.450 4.790 4.340 -0.000 0.000 0.276 523 Q C -1.256 174.600 176.000 -0.239 0.000 1.048 523 Q CA -0.767 54.924 55.803 -0.186 0.000 0.832 523 Q CB 2.532 31.095 28.738 -0.291 0.000 1.373 523 Q HN 0.517 nan 8.270 nan 0.000 0.409 524 T N 2.097 116.477 114.554 -0.291 0.000 2.771 524 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 524 T C -1.185 173.361 174.700 -0.257 0.000 0.982 524 T CA -0.272 61.733 62.100 -0.158 0.000 0.978 524 T CB 0.259 69.087 68.868 -0.067 0.000 0.930 524 T HN 0.253 nan 8.240 nan 0.000 0.447 525 Y N 0.830 121.165 120.300 0.059 0.000 2.587 525 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 525 Y C 0.672 176.633 175.900 0.101 0.000 1.065 525 Y CA -1.134 57.028 58.100 0.102 0.000 1.126 525 Y CB 1.669 40.256 38.460 0.212 0.000 1.279 525 Y HN 0.632 nan 8.280 nan 0.000 0.489 526 S N 1.133 116.991 115.700 0.265 0.000 2.536 526 S HA 0.621 5.091 4.470 -0.000 0.000 0.287 526 S C -1.767 172.907 174.600 0.124 0.000 1.101 526 S CA -0.760 57.545 58.200 0.175 0.000 0.950 526 S CB 1.681 64.952 63.200 0.119 0.000 1.056 526 S HN 0.526 nan 8.310 nan 0.000 0.481 527 L N 3.245 124.527 121.223 0.098 0.000 2.272 527 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 527 L C 0.018 176.846 176.870 -0.070 0.000 1.045 527 L CA 0.823 55.629 54.840 -0.058 0.000 0.842 527 L CB -0.311 41.698 42.059 -0.083 0.000 1.224 527 L HN 1.108 nan 8.230 nan 0.000 0.430 528 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 528 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 528 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 528 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 528 Q HN 0.000 nan 8.270 nan 0.000 0.481