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 3p5f_1_B DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 198 G C 0.000 175.082 174.900 0.303 0.000 0.946 198 G CA 0.000 45.252 45.100 0.253 0.000 0.502 199 W N 1.864 123.362 121.300 0.331 0.000 2.216 199 W HA 0.541 5.202 4.660 0.001 0.000 0.326 199 W C 0.674 177.505 176.519 0.520 0.000 1.319 199 W CA -0.113 57.500 57.345 0.447 0.000 1.213 199 W CB 0.830 30.509 29.460 0.365 0.000 1.171 199 W HN -0.066 nan 8.180 nan 0.000 0.557 200 K N 3.262 124.126 120.400 0.773 0.000 2.185 200 K HA 0.272 4.593 4.320 0.002 0.000 0.269 200 K C -1.100 175.905 176.600 0.675 0.000 0.987 200 K CA -1.137 55.539 56.287 0.648 0.000 0.865 200 K CB 1.495 34.308 32.500 0.522 0.000 1.090 200 K HN 0.347 nan 8.250 nan 0.000 0.450 201 Y N 2.958 123.407 120.300 0.249 0.000 2.308 201 Y HA 0.430 4.981 4.550 0.002 0.000 0.329 201 Y C -1.168 174.678 175.900 -0.090 0.000 1.111 201 Y CA -0.793 57.201 58.100 -0.177 0.000 1.179 201 Y CB 0.626 38.823 38.460 -0.438 0.000 1.201 201 Y HN 0.560 nan 8.280 nan 0.000 0.483 202 F N 5.828 125.090 119.950 -1.147 0.000 2.670 202 F HA 0.294 4.822 4.527 0.002 0.000 0.332 202 F C -0.731 174.506 175.800 -0.939 0.000 1.179 202 F CA -1.364 55.984 58.000 -1.087 0.000 1.076 202 F CB 1.005 39.115 39.000 -1.482 0.000 1.322 202 F HN 0.623 nan 8.300 nan 0.000 0.515 203 K N 4.982 124.514 120.400 -1.447 0.000 3.490 203 K HA -0.178 4.143 4.320 0.002 0.000 0.273 203 K C 0.903 177.168 176.600 -0.558 0.000 0.916 203 K CA 1.092 56.810 56.287 -0.949 0.000 0.718 203 K CB -1.513 30.356 32.500 -1.052 0.000 1.477 203 K HN 1.542 nan 8.250 nan 0.000 0.452 204 G N -0.414 108.083 108.800 -0.505 0.000 2.184 204 G HA2 -0.300 3.661 3.960 0.002 0.000 0.264 204 G HA3 -0.300 3.661 3.960 0.002 0.000 0.264 204 G C -0.146 174.731 174.900 -0.038 0.000 0.975 204 G CA 0.363 45.433 45.100 -0.050 0.000 0.642 204 G HN 0.507 nan 8.290 nan 0.000 0.536 205 N N -0.785 117.738 118.700 -0.295 0.000 2.265 205 N HA 0.707 5.448 4.740 0.002 0.000 0.300 205 N C -1.217 174.138 175.510 -0.258 0.000 1.148 205 N CA -0.420 52.516 53.050 -0.190 0.000 0.772 205 N CB 1.418 39.736 38.487 -0.282 0.000 1.434 205 N HN -0.002 nan 8.380 nan 0.000 0.481 206 F N 1.024 121.002 119.950 0.047 0.000 2.450 206 F HA 0.463 4.992 4.527 0.003 0.000 0.332 206 F C -0.363 175.642 175.800 0.342 0.000 1.093 206 F CA -0.438 57.758 58.000 0.325 0.000 1.003 206 F CB 1.051 40.250 39.000 0.331 0.000 1.151 206 F HN 0.311 nan 8.300 nan 0.000 0.474 207 Y N 1.492 122.293 120.300 0.834 0.000 2.425 207 Y HA 0.381 4.932 4.550 0.003 0.000 0.344 207 Y C -1.205 174.904 175.900 0.349 0.000 0.969 207 Y CA -1.170 57.275 58.100 0.574 0.000 1.052 207 Y CB 1.699 40.457 38.460 0.497 0.000 1.215 207 Y HN 0.467 nan 8.280 nan 0.000 0.451 208 Y N 3.798 123.991 120.300 -0.178 0.000 2.356 208 Y HA 0.512 5.064 4.550 0.003 0.000 0.334 208 Y C -1.606 174.092 175.900 -0.337 0.000 0.958 208 Y CA -1.685 56.065 58.100 -0.583 0.000 1.196 208 Y CB 0.386 38.025 38.460 -1.368 0.000 1.137 208 Y HN 0.523 nan 8.280 nan 0.000 0.485 209 F N 5.067 124.590 119.950 -0.711 0.000 2.390 209 F HA 0.267 4.795 4.527 0.003 0.000 0.361 209 F C 0.868 176.156 175.800 -0.854 0.000 1.124 209 F CA -0.643 56.980 58.000 -0.628 0.000 1.149 209 F CB 0.894 39.575 39.000 -0.533 0.000 1.160 209 F HN 0.543 nan 8.300 nan 0.000 0.501 210 S N 4.028 119.315 115.700 -0.688 0.000 2.584 210 S HA 0.271 4.742 4.470 0.002 0.000 0.270 210 S C 0.590 174.938 174.600 -0.421 0.000 1.346 210 S CA -0.607 57.090 58.200 -0.838 0.000 1.018 210 S CB 0.920 63.150 63.200 -1.617 0.000 0.899 210 S HN 0.726 nan 8.310 nan 0.000 0.542 211 L N 0.744 121.776 121.223 -0.319 0.000 2.638 211 L HA 0.448 4.789 4.340 0.002 0.000 0.232 211 L C 0.015 176.809 176.870 -0.127 0.000 1.099 211 L CA 0.166 54.904 54.840 -0.169 0.000 0.883 211 L CB -0.058 41.941 42.059 -0.102 0.000 1.136 211 L HN 0.590 nan 8.230 nan 0.000 0.492 212 I N 1.226 121.711 120.570 -0.141 0.000 2.474 212 I HA 0.343 4.514 4.170 0.002 0.000 0.294 212 I C -2.375 173.750 176.117 0.013 0.000 1.005 212 I CA -1.978 59.293 61.300 -0.047 0.000 1.113 212 I CB 2.536 40.535 38.000 -0.002 0.000 1.289 212 I HN -0.243 nan 8.210 nan 0.000 0.436 213 P HA 0.437 nan 4.420 nan 0.000 0.284 213 P C -1.400 176.028 177.300 0.213 0.000 1.258 213 P CA -0.611 62.574 63.100 0.141 0.000 0.824 213 P CB 1.591 33.309 31.700 0.031 0.000 1.038 214 K N -0.459 120.137 120.400 0.326 0.000 2.533 214 K HA 0.412 4.733 4.320 0.002 0.000 0.272 214 K C -0.059 176.750 176.600 0.348 0.000 0.985 214 K CA -0.690 55.733 56.287 0.227 0.000 0.876 214 K CB 1.572 34.112 32.500 0.066 0.000 1.452 214 K HN 0.468 nan 8.250 nan 0.000 0.439 215 T N -2.318 112.379 114.554 0.239 0.000 2.734 215 T HA -0.024 4.327 4.350 0.002 0.000 0.314 215 T C 0.951 175.687 174.700 0.060 0.000 1.057 215 T CA -0.198 62.079 62.100 0.296 0.000 1.047 215 T CB 0.433 69.416 68.868 0.192 0.000 0.991 215 T HN 0.775 nan 8.240 nan 0.000 0.540 216 W N 0.595 121.597 121.300 -0.496 0.000 2.335 216 W HA -0.175 4.487 4.660 0.002 0.000 0.311 216 W C 2.163 178.458 176.519 -0.372 0.000 1.213 216 W CA 1.335 58.089 57.345 -0.985 0.000 1.274 216 W CB -0.531 28.189 29.460 -1.232 0.000 1.148 216 W HN 0.836 nan 8.180 nan 0.000 0.498 217 Y N 0.679 121.014 120.300 0.059 0.000 2.220 217 Y HA -0.146 4.404 4.550 0.001 0.000 0.291 217 Y C 2.611 178.422 175.900 -0.148 0.000 1.129 217 Y CA 2.263 60.369 58.100 0.010 0.000 1.161 217 Y CB -0.831 37.724 38.460 0.158 0.000 0.997 217 Y HN -0.176 nan 8.280 nan 0.000 0.522 218 S N 0.081 115.671 115.700 -0.183 0.000 2.419 218 S HA -0.158 4.314 4.470 0.002 0.000 0.233 218 S C 2.212 176.567 174.600 -0.408 0.000 1.016 218 S CA 0.842 58.891 58.200 -0.252 0.000 0.974 218 S CB -0.612 62.548 63.200 -0.066 0.000 0.786 218 S HN 0.613 nan 8.310 nan 0.000 0.492 219 A N 1.627 124.107 122.820 -0.567 0.000 1.855 219 A HA -0.111 4.211 4.320 0.002 0.000 0.215 219 A C 2.021 179.131 177.584 -0.791 0.000 1.191 219 A CA 1.829 53.239 52.037 -1.044 0.000 0.613 219 A CB -0.749 17.620 19.000 -1.053 0.000 0.829 219 A HN 0.448 nan 8.150 nan 0.000 0.442 220 E N 0.274 120.012 120.200 -0.770 0.000 2.097 220 E HA -0.251 4.101 4.350 0.002 0.000 0.196 220 E C 2.091 178.425 176.600 -0.444 0.000 1.000 220 E CA 2.116 58.149 56.400 -0.612 0.000 0.804 220 E CB -0.431 28.812 29.700 -0.761 0.000 0.740 220 E HN 0.693 nan 8.360 nan 0.000 0.454 221 Q N -1.108 118.346 119.800 -0.577 0.000 2.084 221 Q HA -0.164 4.178 4.340 0.002 0.000 0.202 221 Q C 2.128 177.996 176.000 -0.220 0.000 0.978 221 Q CA 1.541 57.093 55.803 -0.418 0.000 0.844 221 Q CB -0.324 28.128 28.738 -0.475 0.000 0.898 221 Q HN 0.422 nan 8.270 nan 0.000 0.426 222 F N 0.410 120.165 119.950 -0.325 0.000 2.102 222 F HA -0.277 4.251 4.527 0.002 0.000 0.298 222 F C 2.248 177.974 175.800 -0.123 0.000 1.105 222 F CA 1.250 59.137 58.000 -0.188 0.000 1.239 222 F CB -0.275 38.624 39.000 -0.168 0.000 0.991 222 F HN 0.078 nan 8.300 nan 0.000 0.474 223 c N -0.288 118.366 118.600 0.091 0.000 2.413 223 c HA -0.170 4.402 4.570 0.002 0.000 0.276 223 c C 2.813 176.832 174.090 -0.118 0.000 1.236 223 c CA 1.143 57.518 56.329 0.077 0.000 1.735 223 c CB -1.229 41.327 42.510 0.077 0.000 2.031 223 c HN 0.426 nan 8.230 nan 0.000 0.474 224 V N 1.912 121.706 119.914 -0.200 0.000 2.407 224 V HA -0.194 3.927 4.120 0.002 0.000 0.248 224 V C 2.623 178.587 176.094 -0.217 0.000 1.055 224 V CA 2.448 64.599 62.300 -0.249 0.000 1.049 224 V CB -0.927 30.773 31.823 -0.204 0.000 0.662 224 V HN 0.787 nan 8.190 nan 0.000 0.455 225 S N 0.327 115.883 115.700 -0.241 0.000 2.469 225 S HA -0.139 4.332 4.470 0.002 0.000 0.238 225 S C 1.543 175.983 174.600 -0.267 0.000 0.998 225 S CA 0.789 58.837 58.200 -0.254 0.000 0.957 225 S CB -0.221 62.798 63.200 -0.302 0.000 0.764 225 S HN 0.529 nan 8.310 nan 0.000 0.514 226 R N 1.424 121.765 120.500 -0.264 0.000 2.633 226 R HA 0.300 4.642 4.340 0.002 0.000 0.348 226 R C 0.105 176.320 176.300 -0.142 0.000 1.100 226 R CA 0.097 56.092 56.100 -0.175 0.000 1.068 226 R CB -1.413 28.848 30.300 -0.065 0.000 1.351 226 R HN 0.504 nan 8.270 nan 0.000 0.575 227 N N 1.152 119.749 118.700 -0.171 0.000 2.725 227 N HA -0.205 4.536 4.740 0.002 0.000 0.251 227 N C -1.016 174.393 175.510 -0.167 0.000 1.031 227 N CA 0.948 53.892 53.050 -0.178 0.000 0.720 227 N CB -0.737 37.644 38.487 -0.177 0.000 0.930 227 N HN 0.515 nan 8.380 nan 0.000 0.543 228 S N -1.629 113.972 115.700 -0.165 0.000 2.819 228 S HA 0.720 5.191 4.470 0.002 0.000 0.299 228 S C -0.979 173.459 174.600 -0.271 0.000 1.192 228 S CA -0.948 57.207 58.200 -0.076 0.000 0.847 228 S CB 2.441 65.779 63.200 0.230 0.000 1.224 228 S HN 0.234 nan 8.310 nan 0.000 0.537 229 H N -0.652 118.472 119.070 0.090 0.000 2.980 229 H HA 0.468 5.026 4.556 0.002 0.000 0.367 229 H C -0.793 174.575 175.328 0.067 0.000 1.206 229 H CA -0.692 55.386 56.048 0.050 0.000 1.126 229 H CB 1.357 31.153 29.762 0.057 0.000 1.838 229 H HN 0.559 nan 8.280 nan 0.000 0.552 230 L N 1.315 122.625 121.223 0.144 0.000 2.543 230 L HA -0.047 4.295 4.340 0.002 0.000 0.285 230 L C 1.246 178.222 176.870 0.175 0.000 1.236 230 L CA 0.638 55.546 54.840 0.113 0.000 0.871 230 L CB 0.189 42.213 42.059 -0.059 0.000 1.121 230 L HN 0.501 nan 8.230 nan 0.000 0.501 231 T N 2.325 116.972 114.554 0.155 0.000 2.916 231 T HA 0.152 4.504 4.350 0.002 0.000 0.303 231 T C 0.402 175.083 174.700 -0.032 0.000 1.025 231 T CA -0.661 61.497 62.100 0.096 0.000 1.142 231 T CB 0.348 69.311 68.868 0.158 0.000 0.947 231 T HN 0.748 nan 8.240 nan 0.000 0.544 232 S N 3.206 118.732 115.700 -0.290 0.000 2.632 232 S HA 0.649 5.121 4.470 0.002 0.000 0.267 232 S C -0.526 173.599 174.600 -0.791 0.000 1.276 232 S CA -0.854 56.682 58.200 -1.106 0.000 0.998 232 S CB 1.289 63.810 63.200 -1.132 0.000 0.953 232 S HN 0.555 nan 8.310 nan 0.000 0.547 233 V N 1.549 120.853 119.914 -1.018 0.000 2.482 233 V HA 0.499 4.620 4.120 0.002 0.000 0.295 233 V C 0.570 176.659 176.094 -0.007 0.000 1.026 233 V CA -0.220 61.954 62.300 -0.210 0.000 0.856 233 V CB 1.261 33.181 31.823 0.162 0.000 1.001 233 V HN 1.185 nan 8.190 nan 0.000 0.424 234 T N -1.010 113.559 114.554 0.024 0.000 3.091 234 T HA 0.373 4.725 4.350 0.002 0.000 0.277 234 T C 0.309 175.122 174.700 0.188 0.000 0.996 234 T CA 0.345 62.518 62.100 0.122 0.000 0.897 234 T CB 0.222 69.111 68.868 0.034 0.000 1.109 234 T HN 0.890 nan 8.240 nan 0.000 0.534 235 S N -0.689 115.129 115.700 0.197 0.000 2.587 235 S HA 0.438 4.909 4.470 0.002 0.000 0.269 235 S C 0.460 175.209 174.600 0.249 0.000 1.154 235 S CA -0.627 57.716 58.200 0.239 0.000 0.824 235 S CB 1.767 65.061 63.200 0.157 0.000 1.118 235 S HN 0.092 nan 8.310 nan 0.000 0.462 236 E N 1.124 121.521 120.200 0.330 0.000 2.077 236 E HA -0.170 4.182 4.350 0.002 0.000 0.193 236 E C 1.902 178.577 176.600 0.124 0.000 0.989 236 E CA 1.885 58.455 56.400 0.284 0.000 0.800 236 E CB -0.257 29.591 29.700 0.246 0.000 0.746 236 E HN 0.763 nan 8.360 nan 0.000 0.452 237 S N 0.203 115.987 115.700 0.141 0.000 2.382 237 S HA -0.238 4.233 4.470 0.002 0.000 0.228 237 S C 2.014 176.673 174.600 0.098 0.000 1.027 237 S CA 1.465 59.762 58.200 0.162 0.000 0.991 237 S CB -0.265 63.093 63.200 0.264 0.000 0.823 237 S HN 0.393 nan 8.310 nan 0.000 0.469 238 E N 0.899 121.178 120.200 0.131 0.000 2.072 238 E HA -0.208 4.143 4.350 0.002 0.000 0.190 238 E C 2.312 178.835 176.600 -0.128 0.000 0.982 238 E CA 1.090 57.508 56.400 0.031 0.000 0.803 238 E CB -0.261 29.532 29.700 0.155 0.000 0.755 238 E HN 0.622 nan 8.360 nan 0.000 0.453 239 Q N 1.233 120.925 119.800 -0.180 0.000 2.061 239 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 239 Q C 1.921 177.836 176.000 -0.141 0.000 0.984 239 Q CA 2.323 57.978 55.803 -0.247 0.000 0.846 239 Q CB -0.182 28.189 28.738 -0.611 0.000 0.902 239 Q HN 0.387 nan 8.270 nan 0.000 0.421 240 E N -1.087 119.012 120.200 -0.168 0.000 2.051 240 E HA -0.216 4.136 4.350 0.002 0.000 0.192 240 E C 1.782 178.012 176.600 -0.616 0.000 0.991 240 E CA 1.185 57.329 56.400 -0.427 0.000 0.799 240 E CB -0.418 29.148 29.700 -0.223 0.000 0.748 240 E HN 0.490 nan 8.360 nan 0.000 0.449 241 F N 1.436 120.995 119.950 -0.651 0.000 2.120 241 F HA -0.229 4.299 4.527 0.002 0.000 0.300 241 F C 1.807 177.248 175.800 -0.598 0.000 1.095 241 F CA 1.613 59.139 58.000 -0.791 0.000 1.249 241 F CB -0.258 37.866 39.000 -1.461 0.000 0.995 241 F HN 0.024 nan 8.300 nan 0.000 0.480 242 L N -0.612 120.225 121.223 -0.643 0.000 2.044 242 L HA -0.210 4.131 4.340 0.002 0.000 0.205 242 L C 2.644 179.324 176.870 -0.316 0.000 1.075 242 L CA 1.677 56.222 54.840 -0.492 0.000 0.747 242 L CB -1.326 40.607 42.059 -0.209 0.000 0.903 242 L HN 0.425 nan 8.230 nan 0.000 0.435 243 Y N 0.272 120.433 120.300 -0.232 0.000 2.242 243 Y HA -0.111 4.440 4.550 0.002 0.000 0.291 243 Y C 2.260 178.044 175.900 -0.194 0.000 1.137 243 Y CA 0.722 58.730 58.100 -0.154 0.000 1.181 243 Y CB -0.759 37.641 38.460 -0.100 0.000 0.989 243 Y HN -0.053 nan 8.280 nan 0.000 0.527 244 K N 0.138 120.133 120.400 -0.674 0.000 2.025 244 K HA -0.094 4.228 4.320 0.002 0.000 0.207 244 K C 1.991 178.338 176.600 -0.421 0.000 1.049 244 K CA 1.946 57.935 56.287 -0.496 0.000 0.933 244 K CB -0.385 31.766 32.500 -0.582 0.000 0.714 244 K HN 0.363 nan 8.250 nan 0.000 0.438 245 T N 1.137 115.309 114.554 -0.636 0.000 2.867 245 T HA -0.092 4.260 4.350 0.002 0.000 0.268 245 T C 1.949 176.253 174.700 -0.660 0.000 1.057 245 T CA 1.162 62.775 62.100 -0.812 0.000 1.136 245 T CB -0.164 67.860 68.868 -1.407 0.000 0.874 245 T HN 0.293 nan 8.240 nan 0.000 0.466 246 A N 0.937 123.534 122.820 -0.373 0.000 2.019 246 A HA 0.332 4.653 4.320 0.002 0.000 0.219 246 A C 2.096 179.713 177.584 0.055 0.000 1.164 246 A CA 1.241 53.230 52.037 -0.080 0.000 0.644 246 A CB -1.226 17.838 19.000 0.105 0.000 0.805 246 A HN 0.813 nan 8.150 nan 0.000 0.449 247 G N -2.089 106.687 108.800 -0.040 0.000 2.305 247 G HA2 0.131 4.093 3.960 0.002 0.000 0.287 247 G HA3 0.131 4.093 3.960 0.002 0.000 0.287 247 G C 1.464 176.378 174.900 0.024 0.000 1.036 247 G CA 1.007 46.091 45.100 -0.025 0.000 0.887 247 G HN 2.121 nan 8.290 nan 0.000 0.505 248 G N -2.224 106.610 108.800 0.056 0.000 2.175 248 G HA2 -0.200 3.762 3.960 0.002 0.000 0.244 248 G HA3 -0.200 3.762 3.960 0.002 0.000 0.244 248 G C 0.427 175.345 174.900 0.030 0.000 0.982 248 G CA 0.529 45.650 45.100 0.036 0.000 0.641 248 G HN 1.314 nan 8.290 nan 0.000 0.527 249 L N 0.683 121.946 121.223 0.068 0.000 2.360 249 L HA 0.635 4.976 4.340 0.002 0.000 0.271 249 L C 0.906 177.763 176.870 -0.021 0.000 1.057 249 L CA -1.170 53.661 54.840 -0.013 0.000 0.803 249 L CB 1.325 43.333 42.059 -0.086 0.000 1.207 249 L HN 0.006 nan 8.230 nan 0.000 0.445 250 I N 1.493 121.953 120.570 -0.183 0.000 2.342 250 I HA 0.215 4.386 4.170 0.002 0.000 0.291 250 I C -0.989 174.884 176.117 -0.408 0.000 1.010 250 I CA -0.131 61.008 61.300 -0.267 0.000 1.308 250 I CB 0.432 38.167 38.000 -0.441 0.000 1.400 250 I HN 0.369 nan 8.210 nan 0.000 0.488 251 Y N 3.929 124.115 120.300 -0.189 0.000 2.376 251 Y HA 0.286 4.837 4.550 0.002 0.000 0.340 251 Y C -0.357 175.528 175.900 -0.025 0.000 0.965 251 Y CA -0.743 57.312 58.100 -0.075 0.000 1.078 251 Y CB 1.333 39.782 38.460 -0.018 0.000 1.193 251 Y HN 0.496 nan 8.280 nan 0.000 0.452 252 W N 5.845 127.300 121.300 0.258 0.000 2.257 252 W HA 0.289 4.951 4.660 0.003 0.000 0.337 252 W C 0.268 176.927 176.519 0.234 0.000 1.321 252 W CA -0.217 57.299 57.345 0.284 0.000 1.267 252 W CB 0.341 30.009 29.460 0.347 0.000 1.187 252 W HN 0.380 nan 8.180 nan 0.000 0.565 253 I N -0.152 120.741 120.570 0.538 0.000 3.436 253 I HA 0.752 4.923 4.170 0.002 0.000 0.300 253 I C 1.107 177.524 176.117 0.500 0.000 1.131 253 I CA -1.260 60.256 61.300 0.361 0.000 1.001 253 I CB 1.250 39.366 38.000 0.193 0.000 1.305 253 I HN 0.458 nan 8.210 nan 0.000 0.494 254 G N 1.856 110.952 108.800 0.493 0.000 3.279 254 G HA2 0.262 4.224 3.960 0.002 0.000 0.230 254 G HA3 0.262 4.224 3.960 0.002 0.000 0.230 254 G C 0.323 175.678 174.900 0.759 0.000 1.230 254 G CA -0.249 45.233 45.100 0.636 0.000 0.891 254 G HN 0.367 nan 8.290 nan 0.000 0.518 255 L N 1.075 122.599 121.223 0.502 0.000 2.360 255 L HA 0.461 4.803 4.340 0.002 0.000 0.276 255 L C 0.455 177.455 176.870 0.218 0.000 1.121 255 L CA 0.118 55.010 54.840 0.087 0.000 0.845 255 L CB 1.384 43.266 42.059 -0.294 0.000 1.143 255 L HN 0.051 nan 8.230 nan 0.000 0.452 256 T N 2.800 117.432 114.554 0.131 0.000 2.885 256 T HA 0.291 4.643 4.350 0.002 0.000 0.322 256 T C -0.894 173.588 174.700 -0.364 0.000 1.387 256 T CA -0.871 61.105 62.100 -0.206 0.000 1.041 256 T CB 1.271 69.738 68.868 -0.668 0.000 1.287 256 T HN 0.449 nan 8.240 nan 0.000 0.491 257 K N 1.549 121.546 120.400 -0.672 0.000 2.237 257 K HA 0.712 5.034 4.320 0.002 0.000 0.270 257 K C -0.371 175.968 176.600 -0.435 0.000 1.015 257 K CA -0.457 55.392 56.287 -0.730 0.000 0.949 257 K CB 1.101 33.100 32.500 -0.834 0.000 0.976 257 K HN 0.669 nan 8.250 nan 0.000 0.472 258 A N 1.317 123.922 122.820 -0.358 0.000 2.587 258 A HA 0.810 5.131 4.320 0.002 0.000 0.293 258 A C -0.398 177.067 177.584 -0.199 0.000 1.087 258 A CA -0.152 51.749 52.037 -0.227 0.000 0.692 258 A CB 1.556 20.472 19.000 -0.141 0.000 1.291 258 A HN 0.821 nan 8.150 nan 0.000 0.407 259 G N -0.272 108.439 108.800 -0.149 0.000 2.814 259 G HA2 -0.048 3.914 3.960 0.002 0.000 0.677 259 G HA3 -0.048 3.914 3.960 0.002 0.000 0.677 259 G C 0.665 175.480 174.900 -0.142 0.000 1.429 259 G CA 0.143 45.170 45.100 -0.121 0.000 0.868 259 G HN 1.111 nan 8.290 nan 0.000 0.553 260 M N -0.098 119.436 119.600 -0.110 0.000 2.229 260 M HA -0.030 4.452 4.480 0.002 0.000 0.264 260 M C 2.262 178.487 176.300 -0.125 0.000 1.063 260 M CA 1.943 57.176 55.300 -0.111 0.000 1.114 260 M CB -0.223 32.328 32.600 -0.080 0.000 1.387 260 M HN 0.743 nan 8.290 nan 0.000 0.420 261 E N -0.626 119.502 120.200 -0.119 0.000 2.481 261 E HA 0.038 4.389 4.350 0.002 0.000 0.195 261 E C 0.792 177.287 176.600 -0.175 0.000 1.047 261 E CA 0.383 56.711 56.400 -0.119 0.000 0.867 261 E CB 0.123 29.773 29.700 -0.082 0.000 0.858 261 E HN 0.679 nan 8.360 nan 0.000 0.513 262 G N 2.833 111.492 108.800 -0.235 0.000 2.225 262 G HA2 -0.203 3.758 3.960 0.002 0.000 0.264 262 G HA3 -0.203 3.758 3.960 0.002 0.000 0.264 262 G C -0.439 174.200 174.900 -0.434 0.000 1.060 262 G CA 0.114 44.997 45.100 -0.362 0.000 0.833 262 G HN 0.153 nan 8.290 nan 0.000 0.498 263 D N -0.678 119.533 120.400 -0.315 0.000 2.372 263 D HA 0.310 4.952 4.640 0.002 0.000 0.243 263 D C 0.935 176.968 176.300 -0.446 0.000 1.121 263 D CA 0.003 53.840 54.000 -0.273 0.000 0.898 263 D CB 0.491 41.226 40.800 -0.108 0.000 1.202 263 D HN 0.324 nan 8.370 nan 0.000 0.428 264 W N 1.080 122.135 121.300 -0.407 0.000 2.158 264 W HA 0.204 4.865 4.660 0.002 0.000 0.339 264 W C 1.026 176.979 176.519 -0.944 0.000 1.294 264 W CA -0.035 56.882 57.345 -0.713 0.000 1.231 264 W CB 0.512 29.438 29.460 -0.890 0.000 1.143 264 W HN 0.219 nan 8.180 nan 0.000 0.571 265 S N 1.076 116.476 115.700 -0.501 0.000 2.638 265 S HA 0.613 5.085 4.470 0.002 0.000 0.274 265 S C -1.687 172.781 174.600 -0.221 0.000 1.157 265 S CA -1.296 56.726 58.200 -0.296 0.000 0.826 265 S CB 1.007 64.149 63.200 -0.096 0.000 1.139 265 S HN 0.459 nan 8.310 nan 0.000 0.474 266 W N 0.806 122.247 121.300 0.234 0.000 2.433 266 W HA 0.566 5.227 4.660 0.002 0.000 0.315 266 W C 1.286 177.893 176.519 0.147 0.000 1.087 266 W CA -0.870 56.605 57.345 0.218 0.000 1.205 266 W CB 1.792 31.386 29.460 0.224 0.000 1.288 266 W HN 0.610 nan 8.180 nan 0.000 0.504 267 V N 3.149 123.338 119.914 0.459 0.000 2.759 267 V HA -0.252 3.869 4.120 0.002 0.000 0.256 267 V C 1.624 177.695 176.094 -0.039 0.000 1.080 267 V CA 2.480 64.947 62.300 0.278 0.000 1.101 267 V CB -0.397 31.675 31.823 0.414 0.000 0.698 267 V HN 0.704 nan 8.190 nan 0.000 0.477 268 D N -1.706 118.665 120.400 -0.048 0.000 2.336 268 D HA -0.041 4.600 4.640 0.002 0.000 0.229 268 D C 0.744 176.976 176.300 -0.113 0.000 1.061 268 D CA 0.681 54.473 54.000 -0.347 0.000 0.875 268 D CB -0.290 40.446 40.800 -0.106 0.000 0.904 268 D HN 0.503 nan 8.370 nan 0.000 0.525 269 D N -1.189 119.238 120.400 0.044 0.000 3.028 269 D HA -0.153 4.488 4.640 0.002 0.000 0.207 269 D C -0.533 175.865 176.300 0.165 0.000 1.100 269 D CA 1.125 55.190 54.000 0.108 0.000 0.995 269 D CB -2.186 38.644 40.800 0.049 0.000 1.108 269 D HN 0.294 nan 8.370 nan 0.000 0.421 270 T N 2.310 116.979 114.554 0.192 0.000 2.871 270 T HA 0.231 4.582 4.350 0.002 0.000 0.296 270 T C -2.200 172.735 174.700 0.391 0.000 0.998 270 T CA -0.455 61.772 62.100 0.213 0.000 1.162 270 T CB 0.928 69.843 68.868 0.078 0.000 0.947 270 T HN -0.043 nan 8.240 nan 0.000 0.536 271 P HA 0.103 nan 4.420 nan 0.000 0.264 271 P C -0.561 177.014 177.300 0.459 0.000 1.193 271 P CA -0.302 62.989 63.100 0.318 0.000 0.763 271 P CB 0.217 32.041 31.700 0.207 0.000 0.810 272 F N 3.808 123.936 119.950 0.295 0.000 2.445 272 F HA 0.238 4.766 4.527 0.002 0.000 0.359 272 F C 0.667 176.622 175.800 0.258 0.000 1.101 272 F CA -0.355 57.809 58.000 0.274 0.000 1.177 272 F CB 0.324 39.333 39.000 0.014 0.000 1.110 272 F HN 0.175 nan 8.300 nan 0.000 0.522 273 N N 6.484 125.075 118.700 -0.181 0.000 2.558 273 N HA 0.055 4.796 4.740 0.002 0.000 0.233 273 N C 0.809 176.210 175.510 -0.181 0.000 1.038 273 N CA 0.005 53.013 53.050 -0.069 0.000 0.934 273 N CB 0.923 39.415 38.487 0.009 0.000 1.175 273 N HN 0.867 nan 8.380 nan 0.000 0.512 274 K N 2.540 122.998 120.400 0.096 0.000 2.097 274 K HA -0.050 4.272 4.320 0.002 0.000 0.205 274 K C 1.274 177.965 176.600 0.151 0.000 1.050 274 K CA 1.018 57.469 56.287 0.273 0.000 0.938 274 K CB 0.243 32.977 32.500 0.389 0.000 0.718 274 K HN 0.279 nan 8.250 nan 0.000 0.442 275 V N 1.449 121.416 119.914 0.088 0.000 2.295 275 V HA -0.238 3.883 4.120 0.002 0.000 0.246 275 V C 2.273 178.360 176.094 -0.011 0.000 1.049 275 V CA 1.696 64.023 62.300 0.046 0.000 1.024 275 V CB -0.376 31.468 31.823 0.036 0.000 0.648 275 V HN 0.428 nan 8.190 nan 0.000 0.447 276 Q N -0.679 119.100 119.800 -0.035 0.000 2.432 276 Q HA 0.050 4.392 4.340 0.002 0.000 0.205 276 Q C 2.218 178.085 176.000 -0.221 0.000 0.945 276 Q CA 0.760 56.503 55.803 -0.101 0.000 0.924 276 Q CB 0.221 28.939 28.738 -0.033 0.000 1.016 276 Q HN 0.595 nan 8.270 nan 0.000 0.503 277 S N 0.307 115.935 115.700 -0.120 0.000 2.517 277 S HA 0.150 4.622 4.470 0.002 0.000 0.214 277 S C 1.831 176.381 174.600 -0.084 0.000 0.991 277 S CA 0.409 58.563 58.200 -0.076 0.000 0.906 277 S CB 0.322 63.610 63.200 0.146 0.000 0.789 277 S HN 0.407 nan 8.310 nan 0.000 0.513 278 A N 3.097 125.925 122.820 0.012 0.000 1.940 278 A HA -0.208 4.113 4.320 0.002 0.000 0.219 278 A C 2.089 179.667 177.584 -0.010 0.000 1.176 278 A CA 1.588 53.708 52.037 0.138 0.000 0.631 278 A CB -0.575 18.469 19.000 0.073 0.000 0.814 278 A HN 0.655 nan 8.150 nan 0.000 0.446 279 R N -2.075 118.245 120.500 -0.299 0.000 2.285 279 R HA -0.017 4.325 4.340 0.002 0.000 0.213 279 R C 0.819 176.889 176.300 -0.382 0.000 1.068 279 R CA 1.327 57.209 56.100 -0.365 0.000 1.004 279 R CB -0.455 29.539 30.300 -0.510 0.000 0.873 279 R HN 0.401 nan 8.270 nan 0.000 0.467 280 F N -0.424 119.240 119.950 -0.476 0.000 2.754 280 F HA 0.271 4.799 4.527 0.003 0.000 0.297 280 F C 0.264 175.457 175.800 -1.012 0.000 1.122 280 F CA -1.358 56.035 58.000 -1.011 0.000 1.400 280 F CB -0.251 37.587 39.000 -1.937 0.000 1.117 280 F HN -0.068 nan 8.300 nan 0.000 0.587 281 W N 0.873 122.009 121.300 -0.273 0.000 2.261 281 W HA 0.436 5.097 4.660 0.002 0.000 0.323 281 W C 0.291 176.775 176.519 -0.058 0.000 1.243 281 W CA -0.793 56.523 57.345 -0.049 0.000 1.210 281 W CB 0.323 29.805 29.460 0.037 0.000 1.149 281 W HN -0.297 nan 8.180 nan 0.000 0.562 282 I N 5.099 125.822 120.570 0.255 0.000 2.752 282 I HA -0.070 4.101 4.170 0.002 0.000 0.289 282 I C -1.671 174.526 176.117 0.133 0.000 1.197 282 I CA -1.383 60.000 61.300 0.138 0.000 1.432 282 I CB 0.026 38.102 38.000 0.125 0.000 1.359 282 I HN -0.006 nan 8.210 nan 0.000 0.571 283 P HA -0.025 nan 4.420 nan 0.000 0.262 283 P C 0.764 178.084 177.300 0.034 0.000 1.182 283 P CA 0.923 64.048 63.100 0.041 0.000 0.761 283 P CB 0.514 32.225 31.700 0.018 0.000 0.795 284 G N 1.663 110.471 108.800 0.012 0.000 2.234 284 G HA2 -0.172 3.789 3.960 0.002 0.000 0.235 284 G HA3 -0.172 3.789 3.960 0.002 0.000 0.235 284 G C 0.035 174.919 174.900 -0.026 0.000 0.997 284 G CA -0.326 44.771 45.100 -0.004 0.000 0.623 284 G HN 0.521 nan 8.290 nan 0.000 0.514 285 E N 1.647 121.841 120.200 -0.010 0.000 2.222 285 E HA 0.507 4.858 4.350 0.002 0.000 0.272 285 E C -2.533 173.796 176.600 -0.452 0.000 0.982 285 E CA -1.957 54.394 56.400 -0.082 0.000 0.842 285 E CB 1.681 31.486 29.700 0.176 0.000 1.144 285 E HN 0.263 nan 8.360 nan 0.000 0.397 286 P HA 0.110 nan 4.420 nan 0.000 0.281 286 P C 0.018 177.205 177.300 -0.189 0.000 1.252 286 P CA -0.228 62.531 63.100 -0.567 0.000 0.778 286 P CB 0.570 31.794 31.700 -0.793 0.000 0.895 287 N N 2.123 120.794 118.700 -0.048 0.000 2.184 287 N HA -0.061 4.680 4.740 0.002 0.000 0.206 287 N C 0.406 175.932 175.510 0.027 0.000 1.151 287 N CA -0.280 52.764 53.050 -0.011 0.000 0.878 287 N CB -0.922 37.566 38.487 0.000 0.000 1.014 287 N HN 0.215 nan 8.380 nan 0.000 0.512 288 N N 0.541 119.281 118.700 0.066 0.000 2.714 288 N HA -0.217 4.525 4.740 0.002 0.000 0.252 288 N C -0.565 174.966 175.510 0.036 0.000 1.014 288 N CA 0.720 53.813 53.050 0.071 0.000 0.735 288 N CB -1.505 37.027 38.487 0.075 0.000 0.924 288 N HN 0.620 nan 8.380 nan 0.000 0.540 289 A N 0.207 123.049 122.820 0.037 0.000 2.567 289 A HA 0.453 4.774 4.320 0.002 0.000 0.240 289 A C 1.818 179.410 177.584 0.013 0.000 1.053 289 A CA 0.876 52.929 52.037 0.027 0.000 0.755 289 A CB -0.446 18.576 19.000 0.036 0.000 0.978 289 A HN 1.612 nan 8.150 nan 0.000 0.507 290 G N 2.233 111.040 108.800 0.012 0.000 2.180 290 G HA2 -0.323 3.638 3.960 0.002 0.000 0.263 290 G HA3 -0.323 3.638 3.960 0.002 0.000 0.263 290 G C 0.437 175.339 174.900 0.004 0.000 0.989 290 G CA 0.684 45.788 45.100 0.007 0.000 0.692 290 G HN 1.663 nan 8.290 nan 0.000 0.526 291 N N -0.985 117.721 118.700 0.010 0.000 2.714 291 N HA -0.187 4.555 4.740 0.002 0.000 0.250 291 N C 0.280 175.797 175.510 0.011 0.000 1.117 291 N CA 1.522 54.593 53.050 0.034 0.000 0.719 291 N CB -1.553 36.958 38.487 0.040 0.000 1.081 291 N HN 0.886 nan 8.380 nan 0.000 0.557 292 N N -0.002 118.624 118.700 -0.124 0.000 2.377 292 N HA 0.036 4.778 4.740 0.002 0.000 0.259 292 N C -1.201 173.966 175.510 -0.572 0.000 1.332 292 N CA 0.001 52.849 53.050 -0.338 0.000 0.877 292 N CB 0.560 38.973 38.487 -0.122 0.000 1.299 292 N HN 0.193 nan 8.380 nan 0.000 0.501 293 E N 0.783 120.671 120.200 -0.519 0.000 2.256 293 E HA 0.162 4.513 4.350 0.002 0.000 0.243 293 E C -0.608 175.938 176.600 -0.090 0.000 0.925 293 E CA -0.460 55.823 56.400 -0.196 0.000 0.748 293 E CB 0.606 30.347 29.700 0.070 0.000 1.206 293 E HN 0.334 nan 8.360 nan 0.000 0.428 294 H N 0.014 119.112 119.070 0.047 0.000 2.672 294 H HA 0.247 4.804 4.556 0.002 0.000 0.277 294 H C 0.008 175.219 175.328 -0.194 0.000 1.074 294 H CA -0.370 55.573 56.048 -0.175 0.000 1.173 294 H CB 0.275 29.878 29.762 -0.266 0.000 1.558 294 H HN 0.293 nan 8.280 nan 0.000 0.539 295 c N -0.109 118.583 118.600 0.154 0.000 2.971 295 c HA 0.835 5.406 4.570 0.002 0.000 0.310 295 c C 0.922 175.293 174.090 0.468 0.000 1.285 295 c CA -0.767 55.560 56.329 -0.004 0.000 1.593 295 c CB 1.949 44.026 42.510 -0.722 0.000 2.076 295 c HN 0.580 nan 8.230 nan 0.000 0.472 296 G N 1.337 110.383 108.800 0.410 0.000 2.519 296 G HA2 0.722 4.683 3.960 0.002 0.000 0.307 296 G HA3 0.722 4.683 3.960 0.002 0.000 0.307 296 G C -1.447 173.713 174.900 0.435 0.000 1.266 296 G CA -0.402 44.875 45.100 0.295 0.000 0.970 296 G HN 0.909 nan 8.290 nan 0.000 0.481 297 N N -0.649 118.161 118.700 0.183 0.000 2.405 297 N HA 0.523 5.265 4.740 0.002 0.000 0.285 297 N C -1.055 174.461 175.510 0.010 0.000 1.262 297 N CA -1.011 52.078 53.050 0.065 0.000 0.773 297 N CB 1.534 39.800 38.487 -0.368 0.000 1.490 297 N HN 0.373 nan 8.380 nan 0.000 0.486 298 I N 0.695 121.302 120.570 0.061 0.000 2.352 298 I HA 0.178 4.349 4.170 0.002 0.000 0.290 298 I C 1.163 177.302 176.117 0.036 0.000 1.036 298 I CA -0.173 61.212 61.300 0.142 0.000 1.336 298 I CB 1.123 39.235 38.000 0.187 0.000 1.407 298 I HN 0.787 nan 8.210 nan 0.000 0.497 299 K N 5.555 125.971 120.400 0.027 0.000 2.418 299 K HA 0.351 4.673 4.320 0.002 0.000 0.208 299 K C 0.525 177.113 176.600 -0.020 0.000 1.261 299 K CA 0.024 56.286 56.287 -0.043 0.000 0.874 299 K CB 0.512 32.977 32.500 -0.058 0.000 1.451 299 K HN 0.600 nan 8.250 nan 0.000 0.466 300 A N 3.065 125.869 122.820 -0.025 0.000 2.328 300 A HA 0.389 4.710 4.320 0.002 0.000 0.284 300 A C -2.429 175.064 177.584 -0.152 0.000 1.160 300 A CA -1.599 50.394 52.037 -0.074 0.000 0.818 300 A CB 0.333 19.285 19.000 -0.081 0.000 1.087 300 A HN 0.248 nan 8.150 nan 0.000 0.504 301 P HA 0.138 nan 4.420 nan 0.000 0.249 301 P C -0.431 176.444 177.300 -0.708 0.000 1.737 301 P CA 0.614 63.562 63.100 -0.253 0.000 1.128 301 P CB -0.002 31.686 31.700 -0.021 0.000 1.942 302 S N 1.356 116.343 115.700 -1.189 0.000 2.567 302 S HA 0.278 4.750 4.470 0.002 0.000 0.270 302 S C 0.852 174.940 174.600 -0.852 0.000 1.152 302 S CA -0.712 56.914 58.200 -0.957 0.000 0.835 302 S CB 0.562 63.528 63.200 -0.390 0.000 1.115 302 S HN 0.071 nan 8.310 nan 0.000 0.459 303 L N 1.425 122.432 121.223 -0.360 0.000 2.127 303 L HA -0.021 4.321 4.340 0.002 0.000 0.211 303 L C 1.047 177.870 176.870 -0.078 0.000 1.089 303 L CA 1.186 56.003 54.840 -0.040 0.000 0.757 303 L CB -0.256 41.869 42.059 0.110 0.000 0.899 303 L HN 0.661 nan 8.230 nan 0.000 0.434 304 Q N -0.345 119.377 119.800 -0.130 0.000 2.472 304 Q HA 0.261 4.603 4.340 0.002 0.000 0.227 304 Q C 0.537 176.456 176.000 -0.136 0.000 1.156 304 Q CA 0.070 55.804 55.803 -0.115 0.000 0.924 304 Q CB 0.952 29.652 28.738 -0.062 0.000 1.354 304 Q HN 0.307 nan 8.270 nan 0.000 0.525 305 A N 2.350 125.069 122.820 -0.169 0.000 2.226 305 A HA 0.133 4.454 4.320 0.002 0.000 0.207 305 A C -0.407 177.243 177.584 0.111 0.000 1.293 305 A CA -0.316 51.678 52.037 -0.072 0.000 0.968 305 A CB 0.528 19.486 19.000 -0.071 0.000 1.044 305 A HN 0.526 nan 8.150 nan 0.000 0.493 306 W N 0.872 122.130 121.300 -0.071 0.000 2.218 306 W HA 0.589 5.251 4.660 0.003 0.000 0.326 306 W C 0.081 176.646 176.519 0.077 0.000 1.276 306 W CA -0.869 56.388 57.345 -0.148 0.000 1.210 306 W CB -0.015 29.067 29.460 -0.632 0.000 1.143 306 W HN 0.327 nan 8.180 nan 0.000 0.563 307 N N 1.861 120.744 118.700 0.304 0.000 2.225 307 N HA 0.170 4.912 4.740 0.002 0.000 0.298 307 N C -1.444 174.260 175.510 0.323 0.000 1.076 307 N CA -0.546 52.696 53.050 0.321 0.000 0.792 307 N CB 1.345 39.916 38.487 0.140 0.000 1.498 307 N HN 0.313 nan 8.380 nan 0.000 0.474 308 D N 1.648 122.272 120.400 0.373 0.000 2.256 308 D HA 0.572 5.213 4.640 0.002 0.000 0.250 308 D C -0.797 175.678 176.300 0.291 0.000 1.093 308 D CA -0.509 53.702 54.000 0.351 0.000 0.882 308 D CB 1.412 42.457 40.800 0.408 0.000 1.185 308 D HN 0.558 nan 8.370 nan 0.000 0.437 309 A N 2.541 125.583 122.820 0.369 0.000 2.566 309 A HA 0.665 4.986 4.320 0.002 0.000 0.292 309 A C -2.946 174.888 177.584 0.416 0.000 1.112 309 A CA -1.706 50.543 52.037 0.353 0.000 0.707 309 A CB 1.406 20.598 19.000 0.320 0.000 1.302 309 A HN 0.405 nan 8.150 nan 0.000 0.409 310 P HA 0.200 nan 4.420 nan 0.000 0.267 310 P C 0.558 178.085 177.300 0.378 0.000 1.205 310 P CA -0.187 63.042 63.100 0.216 0.000 0.765 310 P CB 0.401 32.190 31.700 0.148 0.000 0.828 311 c N 1.576 120.277 118.600 0.168 0.000 2.410 311 c HA -0.101 4.470 4.570 0.002 0.000 0.281 311 c C 1.703 175.920 174.090 0.211 0.000 1.318 311 c CA 1.021 57.391 56.329 0.067 0.000 1.776 311 c CB -1.247 41.212 42.510 -0.085 0.000 1.942 311 c HN 0.610 nan 8.230 nan 0.000 0.508 312 D N 0.276 120.805 120.400 0.215 0.000 2.340 312 D HA 0.040 4.681 4.640 0.002 0.000 0.220 312 D C 0.787 177.221 176.300 0.224 0.000 1.039 312 D CA 0.452 54.566 54.000 0.191 0.000 0.866 312 D CB -0.042 40.826 40.800 0.114 0.000 0.913 312 D HN 0.549 nan 8.370 nan 0.000 0.523 313 K N 1.165 121.768 120.400 0.338 0.000 2.237 313 K HA 0.151 4.472 4.320 0.002 0.000 0.270 313 K C 0.022 176.713 176.600 0.152 0.000 1.015 313 K CA -0.228 56.146 56.287 0.145 0.000 0.949 313 K CB 0.762 33.303 32.500 0.067 0.000 0.976 313 K HN -0.078 nan 8.250 nan 0.000 0.472 314 T N 0.640 115.077 114.554 -0.194 0.000 2.767 314 T HA 0.523 4.875 4.350 0.002 0.000 0.288 314 T C -0.506 173.863 174.700 -0.553 0.000 0.963 314 T CA -0.628 61.409 62.100 -0.105 0.000 1.019 314 T CB 0.112 68.957 68.868 -0.040 0.000 0.923 314 T HN 0.272 nan 8.240 nan 0.000 0.468 315 F N 0.896 120.866 119.950 0.033 0.000 2.629 315 F HA 0.549 5.078 4.527 0.003 0.000 0.316 315 F C 0.245 176.043 175.800 -0.003 0.000 1.081 315 F CA -1.643 56.229 58.000 -0.213 0.000 0.954 315 F CB 1.422 40.010 39.000 -0.686 0.000 1.337 315 F HN 0.473 nan 8.300 nan 0.000 0.474 316 L N 1.554 122.792 121.223 0.024 0.000 2.473 316 L HA 0.163 4.504 4.340 0.002 0.000 0.280 316 L C -0.572 176.424 176.870 0.210 0.000 1.266 316 L CA 0.344 55.123 54.840 -0.103 0.000 0.824 316 L CB 0.000 41.688 42.059 -0.619 0.000 1.091 316 L HN 0.617 nan 8.230 nan 0.000 0.534 317 F N -0.997 119.113 119.950 0.267 0.000 2.645 317 F HA 0.724 5.253 4.527 0.003 0.000 0.310 317 F C -1.032 174.882 175.800 0.191 0.000 1.102 317 F CA -1.255 56.940 58.000 0.324 0.000 0.952 317 F CB 1.088 40.246 39.000 0.264 0.000 1.326 317 F HN 0.046 nan 8.300 nan 0.000 0.456 318 I N 2.469 123.170 120.570 0.219 0.000 2.382 318 I HA 0.416 4.587 4.170 0.002 0.000 0.286 318 I C -0.831 175.351 176.117 0.109 0.000 1.002 318 I CA -0.588 60.613 61.300 -0.166 0.000 1.135 318 I CB 1.422 39.096 38.000 -0.543 0.000 1.288 318 I HN 0.691 nan 8.210 nan 0.000 0.448 319 c N 4.968 123.675 118.600 0.178 0.000 2.398 319 c HA 0.509 5.081 4.570 0.002 0.000 0.364 319 c C 0.318 174.566 174.090 0.263 0.000 1.219 319 c CA -0.570 55.922 56.329 0.273 0.000 2.312 319 c CB 0.976 43.712 42.510 0.376 0.000 2.428 319 c HN 0.710 nan 8.230 nan 0.000 0.564 320 K N 1.969 122.513 120.400 0.239 0.000 2.443 320 K HA 0.632 4.953 4.320 0.002 0.000 0.252 320 K C -0.989 175.681 176.600 0.118 0.000 0.933 320 K CA -0.420 55.897 56.287 0.049 0.000 0.792 320 K CB 1.019 33.460 32.500 -0.098 0.000 1.185 320 K HN 0.955 nan 8.250 nan 0.000 0.425 321 R N 2.637 123.192 120.500 0.092 0.000 2.604 321 R HA 0.512 4.854 4.340 0.002 0.000 0.281 321 R C -3.034 173.301 176.300 0.058 0.000 1.020 321 R CA -2.190 53.936 56.100 0.043 0.000 0.899 321 R CB 1.483 31.752 30.300 -0.051 0.000 1.205 321 R HN 0.289 nan 8.270 nan 0.000 0.450 322 P HA -0.056 nan 4.420 nan 0.000 0.271 322 P C -1.308 176.112 177.300 0.199 0.000 1.218 322 P CA -0.280 62.873 63.100 0.089 0.000 0.780 322 P CB 0.232 31.955 31.700 0.038 0.000 0.901 323 Y N 3.324 123.727 120.300 0.172 0.000 2.465 323 Y HA 0.290 4.841 4.550 0.002 0.000 0.331 323 Y C -0.697 175.259 175.900 0.094 0.000 1.102 323 Y CA -0.190 58.046 58.100 0.227 0.000 1.358 323 Y CB 0.199 38.834 38.460 0.292 0.000 1.213 323 Y HN 0.046 nan 8.280 nan 0.000 0.525 324 V N 9.557 129.221 119.914 -0.417 0.000 2.357 324 V HA 0.291 4.412 4.120 0.002 0.000 0.281 324 V C -1.688 174.032 176.094 -0.623 0.000 1.015 324 V CA -1.589 60.441 62.300 -0.450 0.000 0.827 324 V CB 0.636 32.334 31.823 -0.207 0.000 1.018 324 V HN 0.794 nan 8.190 nan 0.000 0.432 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.812 63.100 -0.481 0.000 0.800 325 P CB 0.000 31.528 31.700 -0.287 0.000 0.726