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 3p5e_1_C DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGMEGDWS WVDDTPFNKV QSARFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.761 174.600 0.268 0.000 1.055 196 S CA 0.000 58.303 58.200 0.172 0.000 1.107 196 S CB 0.000 63.334 63.200 0.224 0.000 0.593 197 Q N 1.222 121.154 119.800 0.220 0.000 2.471 197 Q HA 0.616 4.956 4.340 0.000 0.000 0.223 197 Q C 1.467 177.629 176.000 0.270 0.000 1.045 197 Q CA 1.059 56.992 55.803 0.216 0.000 0.956 197 Q CB 0.655 29.473 28.738 0.134 0.000 1.249 197 Q HN 2.005 nan 8.270 nan 0.000 0.549 198 G N -0.478 108.439 108.800 0.196 0.000 2.179 198 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 198 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 198 G C -0.778 174.167 174.900 0.076 0.000 0.990 198 G CA -0.417 44.717 45.100 0.057 0.000 0.646 198 G HN 0.446 nan 8.290 nan 0.000 0.517 199 W N 2.422 123.904 121.300 0.303 0.000 2.316 199 W HA 0.669 5.329 4.660 -0.000 0.000 0.308 199 W C 0.498 177.329 176.519 0.520 0.000 1.106 199 W CA -0.732 56.853 57.345 0.400 0.000 1.262 199 W CB 0.936 30.511 29.460 0.191 0.000 1.233 199 W HN -0.068 nan 8.180 nan 0.000 0.447 200 K N 3.361 124.246 120.400 0.807 0.000 2.159 200 K HA 0.291 4.611 4.320 0.000 0.000 0.266 200 K C -1.172 175.903 176.600 0.793 0.000 0.975 200 K CA -1.174 55.539 56.287 0.710 0.000 0.865 200 K CB 1.837 34.671 32.500 0.556 0.000 1.087 200 K HN 0.342 nan 8.250 nan 0.000 0.446 201 Y N 2.839 123.366 120.300 0.378 0.000 2.323 201 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 201 Y C -1.240 174.629 175.900 -0.052 0.000 1.092 201 Y CA -0.929 57.152 58.100 -0.032 0.000 1.150 201 Y CB 0.659 38.930 38.460 -0.316 0.000 1.200 201 Y HN 0.554 nan 8.280 nan 0.000 0.472 202 F N 6.214 125.510 119.950 -1.090 0.000 2.689 202 F HA 0.318 4.845 4.527 -0.000 0.000 0.332 202 F C -0.638 174.619 175.800 -0.905 0.000 1.209 202 F CA -1.302 56.064 58.000 -1.057 0.000 1.028 202 F CB 0.941 38.995 39.000 -1.577 0.000 1.291 202 F HN 0.631 nan 8.300 nan 0.000 0.500 203 K N 4.963 124.539 120.400 -1.373 0.000 3.278 203 K HA -0.186 4.134 4.320 0.000 0.000 0.270 203 K C 0.872 177.146 176.600 -0.545 0.000 0.955 203 K CA 1.055 56.780 56.287 -0.937 0.000 0.723 203 K CB -1.548 30.278 32.500 -1.124 0.000 1.382 203 K HN 1.510 nan 8.250 nan 0.000 0.461 204 G N -0.741 107.756 108.800 -0.506 0.000 2.195 204 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 204 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 204 G C -0.153 174.708 174.900 -0.065 0.000 0.984 204 G CA 0.209 45.253 45.100 -0.093 0.000 0.633 204 G HN 0.452 nan 8.290 nan 0.000 0.525 205 N N -0.632 117.894 118.700 -0.290 0.000 2.265 205 N HA 0.692 5.432 4.740 0.000 0.000 0.300 205 N C -1.331 174.035 175.510 -0.240 0.000 1.148 205 N CA -0.441 52.488 53.050 -0.201 0.000 0.772 205 N CB 1.466 39.768 38.487 -0.308 0.000 1.434 205 N HN -0.010 nan 8.380 nan 0.000 0.481 206 F N 1.069 121.062 119.950 0.071 0.000 2.422 206 F HA 0.449 4.976 4.527 -0.000 0.000 0.333 206 F C -0.309 175.714 175.800 0.372 0.000 1.095 206 F CA -0.330 57.886 58.000 0.359 0.000 1.038 206 F CB 0.900 40.111 39.000 0.351 0.000 1.156 206 F HN 0.307 nan 8.300 nan 0.000 0.483 207 Y N 1.705 122.523 120.300 0.862 0.000 2.391 207 Y HA 0.365 4.916 4.550 0.000 0.000 0.341 207 Y C -1.193 174.939 175.900 0.387 0.000 0.965 207 Y CA -1.149 57.305 58.100 0.590 0.000 1.067 207 Y CB 1.669 40.431 38.460 0.503 0.000 1.199 207 Y HN 0.479 nan 8.280 nan 0.000 0.450 208 Y N 3.955 124.174 120.300 -0.136 0.000 2.334 208 Y HA 0.521 5.072 4.550 0.000 0.000 0.336 208 Y C -1.604 174.069 175.900 -0.377 0.000 0.960 208 Y CA -1.564 56.193 58.100 -0.572 0.000 1.164 208 Y CB 0.457 38.056 38.460 -1.436 0.000 1.155 208 Y HN 0.529 nan 8.280 nan 0.000 0.478 209 F N 5.182 124.751 119.950 -0.635 0.000 2.371 209 F HA 0.268 4.796 4.527 0.000 0.000 0.363 209 F C 0.814 176.183 175.800 -0.718 0.000 1.122 209 F CA -0.671 56.990 58.000 -0.566 0.000 1.129 209 F CB 0.863 39.533 39.000 -0.550 0.000 1.173 209 F HN 0.542 nan 8.300 nan 0.000 0.489 210 S N 3.808 119.166 115.700 -0.570 0.000 2.584 210 S HA 0.256 4.726 4.470 0.000 0.000 0.270 210 S C 0.769 175.131 174.600 -0.397 0.000 1.346 210 S CA -0.643 57.102 58.200 -0.760 0.000 1.018 210 S CB 0.925 63.214 63.200 -1.518 0.000 0.899 210 S HN 0.707 nan 8.310 nan 0.000 0.542 211 L N 0.537 121.570 121.223 -0.316 0.000 2.463 211 L HA 0.405 4.745 4.340 0.000 0.000 0.219 211 L C 0.210 177.003 176.870 -0.128 0.000 1.088 211 L CA 0.345 55.083 54.840 -0.170 0.000 0.849 211 L CB -0.156 41.839 42.059 -0.106 0.000 1.012 211 L HN 0.589 nan 8.230 nan 0.000 0.468 212 I N 1.662 122.147 120.570 -0.141 0.000 2.404 212 I HA 0.298 4.468 4.170 0.000 0.000 0.293 212 I C -2.310 173.822 176.117 0.024 0.000 0.992 212 I CA -1.999 59.273 61.300 -0.047 0.000 1.149 212 I CB 2.210 40.202 38.000 -0.012 0.000 1.315 212 I HN -0.227 nan 8.210 nan 0.000 0.446 213 P HA 0.378 nan 4.420 nan 0.000 0.282 213 P C -1.339 176.088 177.300 0.211 0.000 1.249 213 P CA -0.558 62.632 63.100 0.151 0.000 0.806 213 P CB 1.455 33.183 31.700 0.046 0.000 0.984 214 K N -0.020 120.580 120.400 0.333 0.000 2.509 214 K HA 0.425 4.745 4.320 0.000 0.000 0.266 214 K C 0.114 176.926 176.600 0.353 0.000 0.987 214 K CA -0.703 55.721 56.287 0.228 0.000 0.868 214 K CB 1.641 34.174 32.500 0.055 0.000 1.421 214 K HN 0.455 nan 8.250 nan 0.000 0.444 215 T N -2.376 112.321 114.554 0.239 0.000 2.748 215 T HA -0.027 4.323 4.350 0.000 0.000 0.304 215 T C 1.006 175.754 174.700 0.080 0.000 1.041 215 T CA -0.236 62.049 62.100 0.307 0.000 1.033 215 T CB 0.437 69.418 68.868 0.187 0.000 0.995 215 T HN 0.785 nan 8.240 nan 0.000 0.536 216 W N 0.477 121.472 121.300 -0.510 0.000 2.333 216 W HA -0.198 4.462 4.660 -0.000 0.000 0.316 216 W C 2.172 178.464 176.519 -0.379 0.000 1.215 216 W CA 1.396 58.131 57.345 -1.017 0.000 1.278 216 W CB -0.568 28.130 29.460 -1.269 0.000 1.154 216 W HN 0.828 nan 8.180 nan 0.000 0.486 217 Y N 0.586 120.892 120.300 0.010 0.000 2.263 217 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 217 Y C 2.628 178.424 175.900 -0.174 0.000 1.130 217 Y CA 2.194 60.268 58.100 -0.043 0.000 1.179 217 Y CB -0.737 37.808 38.460 0.141 0.000 0.998 217 Y HN -0.166 nan 8.280 nan 0.000 0.532 218 S N -0.043 115.565 115.700 -0.154 0.000 2.402 218 S HA -0.142 4.328 4.470 0.000 0.000 0.229 218 S C 2.256 176.621 174.600 -0.393 0.000 1.021 218 S CA 0.797 58.870 58.200 -0.212 0.000 0.974 218 S CB -0.616 62.552 63.200 -0.053 0.000 0.800 218 S HN 0.598 nan 8.310 nan 0.000 0.484 219 A N 1.763 124.250 122.820 -0.555 0.000 1.865 219 A HA -0.178 4.142 4.320 0.000 0.000 0.217 219 A C 2.027 179.124 177.584 -0.812 0.000 1.191 219 A CA 2.015 53.406 52.037 -1.077 0.000 0.623 219 A CB -0.820 17.608 19.000 -0.954 0.000 0.826 219 A HN 0.470 nan 8.150 nan 0.000 0.444 220 E N -0.247 119.489 120.200 -0.773 0.000 2.097 220 E HA -0.239 4.111 4.350 0.000 0.000 0.196 220 E C 2.136 178.447 176.600 -0.482 0.000 1.000 220 E CA 1.896 57.913 56.400 -0.637 0.000 0.804 220 E CB -0.292 28.919 29.700 -0.815 0.000 0.740 220 E HN 0.548 nan 8.360 nan 0.000 0.454 221 Q N -0.687 118.768 119.800 -0.576 0.000 2.124 221 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 221 Q C 2.188 178.060 176.000 -0.214 0.000 0.977 221 Q CA 1.473 57.039 55.803 -0.395 0.000 0.850 221 Q CB -0.527 27.982 28.738 -0.381 0.000 0.901 221 Q HN 0.446 nan 8.270 nan 0.000 0.429 222 F N 0.540 120.294 119.950 -0.326 0.000 2.102 222 F HA -0.257 4.270 4.527 0.000 0.000 0.298 222 F C 2.380 178.102 175.800 -0.130 0.000 1.105 222 F CA 1.324 59.209 58.000 -0.192 0.000 1.239 222 F CB -0.306 38.594 39.000 -0.166 0.000 0.991 222 F HN 0.053 nan 8.300 nan 0.000 0.474 223 c N -0.226 118.404 118.600 0.051 0.000 2.398 223 c HA -0.190 4.380 4.570 0.000 0.000 0.276 223 c C 2.813 176.805 174.090 -0.163 0.000 1.222 223 c CA 1.130 57.473 56.329 0.024 0.000 1.746 223 c CB -1.329 41.211 42.510 0.051 0.000 2.039 223 c HN 0.437 nan 8.230 nan 0.000 0.470 224 V N 1.951 121.727 119.914 -0.231 0.000 2.392 224 V HA -0.204 3.916 4.120 0.000 0.000 0.249 224 V C 2.628 178.580 176.094 -0.236 0.000 1.059 224 V CA 2.490 64.632 62.300 -0.264 0.000 1.051 224 V CB -0.951 30.739 31.823 -0.222 0.000 0.658 224 V HN 0.789 nan 8.190 nan 0.000 0.455 225 S N 0.219 115.761 115.700 -0.264 0.000 2.469 225 S HA -0.130 4.340 4.470 0.000 0.000 0.238 225 S C 1.564 175.988 174.600 -0.293 0.000 0.998 225 S CA 0.771 58.808 58.200 -0.273 0.000 0.957 225 S CB -0.223 62.787 63.200 -0.316 0.000 0.764 225 S HN 0.522 nan 8.310 nan 0.000 0.514 226 R N 1.404 121.719 120.500 -0.308 0.000 2.609 226 R HA 0.300 4.640 4.340 0.000 0.000 0.326 226 R C 0.063 176.260 176.300 -0.172 0.000 1.090 226 R CA 0.085 56.057 56.100 -0.214 0.000 1.072 226 R CB -1.323 28.900 30.300 -0.129 0.000 1.330 226 R HN 0.496 nan 8.270 nan 0.000 0.572 227 N N 1.019 119.602 118.700 -0.194 0.000 2.740 227 N HA -0.200 4.540 4.740 0.000 0.000 0.248 227 N C -0.991 174.402 175.510 -0.196 0.000 1.062 227 N CA 0.965 53.897 53.050 -0.196 0.000 0.704 227 N CB -0.737 37.636 38.487 -0.191 0.000 0.968 227 N HN 0.519 nan 8.380 nan 0.000 0.547 228 S N -1.820 113.758 115.700 -0.203 0.000 2.776 228 S HA 0.720 5.190 4.470 0.000 0.000 0.292 228 S C -0.989 173.428 174.600 -0.305 0.000 1.187 228 S CA -0.923 57.204 58.200 -0.122 0.000 0.834 228 S CB 2.426 65.720 63.200 0.157 0.000 1.199 228 S HN 0.219 nan 8.310 nan 0.000 0.514 229 H N -0.623 118.485 119.070 0.062 0.000 2.980 229 H HA 0.470 5.026 4.556 0.000 0.000 0.367 229 H C -0.779 174.583 175.328 0.057 0.000 1.206 229 H CA -0.687 55.378 56.048 0.029 0.000 1.126 229 H CB 1.359 31.144 29.762 0.038 0.000 1.838 229 H HN 0.566 nan 8.280 nan 0.000 0.552 230 L N 1.336 122.645 121.223 0.143 0.000 2.559 230 L HA -0.049 4.291 4.340 0.000 0.000 0.282 230 L C 1.245 178.223 176.870 0.181 0.000 1.232 230 L CA 0.606 55.517 54.840 0.118 0.000 0.885 230 L CB 0.212 42.243 42.059 -0.046 0.000 1.131 230 L HN 0.510 nan 8.230 nan 0.000 0.498 231 T N 2.454 117.109 114.554 0.168 0.000 2.916 231 T HA 0.135 4.485 4.350 0.000 0.000 0.303 231 T C 0.437 175.148 174.700 0.019 0.000 1.025 231 T CA -0.615 61.556 62.100 0.118 0.000 1.142 231 T CB 0.315 69.291 68.868 0.179 0.000 0.947 231 T HN 0.753 nan 8.240 nan 0.000 0.544 232 S N 3.273 118.849 115.700 -0.207 0.000 2.669 232 S HA 0.675 5.145 4.470 0.000 0.000 0.270 232 S C -0.540 173.635 174.600 -0.708 0.000 1.225 232 S CA -0.854 56.797 58.200 -0.914 0.000 0.991 232 S CB 1.305 63.894 63.200 -1.018 0.000 0.987 232 S HN 0.571 nan 8.310 nan 0.000 0.552 233 V N 1.339 120.643 119.914 -1.017 0.000 2.524 233 V HA 0.538 4.659 4.120 0.000 0.000 0.297 233 V C 0.420 176.473 176.094 -0.070 0.000 1.035 233 V CA -0.177 61.970 62.300 -0.254 0.000 0.867 233 V CB 1.330 33.215 31.823 0.103 0.000 1.004 233 V HN 1.199 nan 8.190 nan 0.000 0.426 234 T N -1.083 113.468 114.554 -0.004 0.000 3.209 234 T HA 0.374 4.724 4.350 0.000 0.000 0.295 234 T C 0.208 175.006 174.700 0.162 0.000 0.977 234 T CA 0.344 62.500 62.100 0.094 0.000 0.922 234 T CB 0.245 69.115 68.868 0.004 0.000 1.152 234 T HN 0.922 nan 8.240 nan 0.000 0.527 235 S N -0.592 115.212 115.700 0.174 0.000 2.565 235 S HA 0.459 4.929 4.470 0.000 0.000 0.269 235 S C 0.496 175.233 174.600 0.230 0.000 1.153 235 S CA -0.539 57.789 58.200 0.214 0.000 0.835 235 S CB 1.894 65.185 63.200 0.151 0.000 1.122 235 S HN 0.119 nan 8.310 nan 0.000 0.462 236 E N 1.371 121.755 120.200 0.307 0.000 2.085 236 E HA -0.196 4.154 4.350 0.000 0.000 0.194 236 E C 1.881 178.552 176.600 0.120 0.000 0.994 236 E CA 2.121 58.692 56.400 0.285 0.000 0.801 236 E CB -0.289 29.551 29.700 0.233 0.000 0.743 236 E HN 0.776 nan 8.360 nan 0.000 0.453 237 S N 0.103 115.881 115.700 0.131 0.000 2.382 237 S HA -0.232 4.238 4.470 0.000 0.000 0.228 237 S C 2.039 176.651 174.600 0.020 0.000 1.027 237 S CA 1.379 59.663 58.200 0.138 0.000 0.991 237 S CB -0.297 63.062 63.200 0.266 0.000 0.823 237 S HN 0.406 nan 8.310 nan 0.000 0.469 238 E N 1.070 121.302 120.200 0.053 0.000 2.072 238 E HA -0.250 4.100 4.350 0.000 0.000 0.191 238 E C 2.316 178.776 176.600 -0.234 0.000 0.985 238 E CA 1.270 57.583 56.400 -0.145 0.000 0.801 238 E CB -0.260 29.487 29.700 0.077 0.000 0.750 238 E HN 0.645 nan 8.360 nan 0.000 0.452 239 Q N 1.106 120.763 119.800 -0.239 0.000 2.096 239 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 239 Q C 1.908 177.816 176.000 -0.154 0.000 0.982 239 Q CA 2.169 57.797 55.803 -0.292 0.000 0.850 239 Q CB -0.141 28.151 28.738 -0.742 0.000 0.901 239 Q HN 0.367 nan 8.270 nan 0.000 0.422 240 E N -1.044 119.052 120.200 -0.173 0.000 2.051 240 E HA -0.210 4.140 4.350 0.000 0.000 0.192 240 E C 1.716 177.967 176.600 -0.582 0.000 0.991 240 E CA 1.190 57.367 56.400 -0.373 0.000 0.799 240 E CB -0.347 29.242 29.700 -0.185 0.000 0.748 240 E HN 0.509 nan 8.360 nan 0.000 0.449 241 F N 1.291 120.854 119.950 -0.644 0.000 2.126 241 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 241 F C 1.824 177.286 175.800 -0.563 0.000 1.096 241 F CA 1.468 59.021 58.000 -0.744 0.000 1.255 241 F CB -0.217 37.964 39.000 -1.364 0.000 0.997 241 F HN 0.003 nan 8.300 nan 0.000 0.479 242 L N -0.542 120.349 121.223 -0.553 0.000 2.027 242 L HA -0.215 4.125 4.340 0.000 0.000 0.206 242 L C 2.613 179.333 176.870 -0.250 0.000 1.074 242 L CA 1.712 56.320 54.840 -0.387 0.000 0.745 242 L CB -1.270 40.698 42.059 -0.152 0.000 0.898 242 L HN 0.428 nan 8.230 nan 0.000 0.433 243 Y N 0.206 120.382 120.300 -0.207 0.000 2.263 243 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 243 Y C 2.241 178.036 175.900 -0.176 0.000 1.130 243 Y CA 0.590 58.611 58.100 -0.132 0.000 1.179 243 Y CB -0.727 37.682 38.460 -0.086 0.000 0.998 243 Y HN -0.064 nan 8.280 nan 0.000 0.532 244 K N 0.139 120.110 120.400 -0.716 0.000 2.057 244 K HA -0.088 4.232 4.320 0.000 0.000 0.207 244 K C 1.956 178.297 176.600 -0.432 0.000 1.049 244 K CA 1.908 57.880 56.287 -0.525 0.000 0.931 244 K CB -0.342 31.791 32.500 -0.613 0.000 0.714 244 K HN 0.341 nan 8.250 nan 0.000 0.440 245 T N 0.999 115.169 114.554 -0.640 0.000 2.904 245 T HA -0.059 4.291 4.350 0.000 0.000 0.267 245 T C 1.952 176.235 174.700 -0.695 0.000 1.059 245 T CA 1.081 62.683 62.100 -0.830 0.000 1.137 245 T CB -0.122 67.880 68.868 -1.442 0.000 0.879 245 T HN 0.293 nan 8.240 nan 0.000 0.467 246 A N 0.986 123.573 122.820 -0.389 0.000 1.933 246 A HA 0.345 4.666 4.320 0.000 0.000 0.218 246 A C 1.988 179.602 177.584 0.050 0.000 1.175 246 A CA 1.235 53.228 52.037 -0.073 0.000 0.628 246 A CB -1.180 17.911 19.000 0.151 0.000 0.814 246 A HN 0.849 nan 8.150 nan 0.000 0.444 247 G N -2.049 106.733 108.800 -0.029 0.000 2.314 247 G HA2 0.177 4.137 3.960 0.000 0.000 0.292 247 G HA3 0.177 4.137 3.960 0.000 0.000 0.292 247 G C 1.467 176.386 174.900 0.032 0.000 1.059 247 G CA 0.918 46.009 45.100 -0.016 0.000 0.982 247 G HN 2.098 nan 8.290 nan 0.000 0.505 248 G N -1.889 106.948 108.800 0.061 0.000 2.245 248 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 248 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 248 G C 0.626 175.542 174.900 0.027 0.000 0.985 248 G CA 0.772 45.895 45.100 0.037 0.000 0.625 248 G HN 1.397 nan 8.290 nan 0.000 0.536 249 L N 0.826 122.081 121.223 0.055 0.000 2.421 249 L HA 0.565 4.905 4.340 0.000 0.000 0.263 249 L C 1.039 177.876 176.870 -0.056 0.000 1.122 249 L CA -0.976 53.847 54.840 -0.028 0.000 0.804 249 L CB 0.973 42.983 42.059 -0.082 0.000 1.150 249 L HN 0.037 nan 8.230 nan 0.000 0.457 250 I N 1.438 121.869 120.570 -0.233 0.000 2.371 250 I HA 0.208 4.378 4.170 0.000 0.000 0.290 250 I C -1.010 174.828 176.117 -0.465 0.000 1.028 250 I CA -0.139 60.964 61.300 -0.329 0.000 1.345 250 I CB 0.345 38.022 38.000 -0.539 0.000 1.407 250 I HN 0.359 nan 8.210 nan 0.000 0.501 251 Y N 3.999 124.191 120.300 -0.180 0.000 2.361 251 Y HA 0.288 4.838 4.550 -0.000 0.000 0.337 251 Y C -0.404 175.503 175.900 0.012 0.000 0.965 251 Y CA -0.733 57.337 58.100 -0.050 0.000 1.091 251 Y CB 1.342 39.807 38.460 0.007 0.000 1.182 251 Y HN 0.503 nan 8.280 nan 0.000 0.450 252 W N 5.898 127.364 121.300 0.277 0.000 2.257 252 W HA 0.310 4.970 4.660 0.001 0.000 0.337 252 W C 0.323 176.993 176.519 0.253 0.000 1.321 252 W CA -0.258 57.270 57.345 0.304 0.000 1.267 252 W CB 0.380 30.060 29.460 0.368 0.000 1.187 252 W HN 0.384 nan 8.180 nan 0.000 0.565 253 I N -0.152 120.744 120.570 0.545 0.000 3.436 253 I HA 0.742 4.912 4.170 0.000 0.000 0.296 253 I C 1.120 177.542 176.117 0.508 0.000 1.143 253 I CA -1.261 60.261 61.300 0.370 0.000 1.009 253 I CB 1.221 39.341 38.000 0.200 0.000 1.301 253 I HN 0.477 nan 8.210 nan 0.000 0.503 254 G N 1.917 111.015 108.800 0.496 0.000 3.279 254 G HA2 0.224 4.184 3.960 0.000 0.000 0.230 254 G HA3 0.224 4.184 3.960 0.000 0.000 0.230 254 G C 0.257 175.627 174.900 0.783 0.000 1.230 254 G CA -0.179 45.301 45.100 0.634 0.000 0.891 254 G HN 0.401 nan 8.290 nan 0.000 0.518 255 L N 1.072 122.616 121.223 0.536 0.000 2.313 255 L HA 0.512 4.852 4.340 0.000 0.000 0.282 255 L C 0.076 177.048 176.870 0.170 0.000 1.092 255 L CA 0.039 54.914 54.840 0.059 0.000 0.831 255 L CB 1.612 43.467 42.059 -0.340 0.000 1.159 255 L HN 0.074 nan 8.230 nan 0.000 0.442 256 T N 3.467 118.072 114.554 0.084 0.000 2.885 256 T HA 0.285 4.635 4.350 0.000 0.000 0.322 256 T C -0.898 173.582 174.700 -0.365 0.000 1.387 256 T CA -0.788 61.179 62.100 -0.222 0.000 1.041 256 T CB 1.392 69.829 68.868 -0.719 0.000 1.287 256 T HN 0.458 nan 8.240 nan 0.000 0.491 257 K N 1.583 121.565 120.400 -0.695 0.000 2.270 257 K HA 0.705 5.025 4.320 0.000 0.000 0.276 257 K C -0.464 175.856 176.600 -0.466 0.000 1.023 257 K CA -0.439 55.384 56.287 -0.774 0.000 0.955 257 K CB 1.096 33.051 32.500 -0.908 0.000 0.975 257 K HN 0.668 nan 8.250 nan 0.000 0.471 258 A N 1.397 123.989 122.820 -0.381 0.000 2.574 258 A HA 0.778 5.098 4.320 0.000 0.000 0.297 258 A C -0.459 176.999 177.584 -0.209 0.000 1.062 258 A CA -0.092 51.798 52.037 -0.245 0.000 0.686 258 A CB 1.653 20.559 19.000 -0.157 0.000 1.285 258 A HN 0.837 nan 8.150 nan 0.000 0.403 259 G N -0.091 108.611 108.800 -0.162 0.000 2.712 259 G HA2 0.042 4.002 3.960 0.000 0.000 0.683 259 G HA3 0.042 4.002 3.960 0.000 0.000 0.683 259 G C 0.441 175.252 174.900 -0.147 0.000 1.320 259 G CA 0.014 45.037 45.100 -0.129 0.000 0.847 259 G HN 1.081 nan 8.290 nan 0.000 0.553 260 M N 0.211 119.743 119.600 -0.113 0.000 2.394 260 M HA 0.032 4.512 4.480 0.000 0.000 0.264 260 M C 1.928 178.155 176.300 -0.121 0.000 1.073 260 M CA 1.323 56.556 55.300 -0.111 0.000 1.111 260 M CB -0.175 32.378 32.600 -0.079 0.000 1.401 260 M HN 0.566 nan 8.290 nan 0.000 0.448 261 E N 0.112 120.241 120.200 -0.119 0.000 2.478 261 E HA 0.094 4.444 4.350 0.000 0.000 0.194 261 E C 1.294 177.790 176.600 -0.174 0.000 1.045 261 E CA 0.644 56.974 56.400 -0.117 0.000 0.868 261 E CB -0.104 29.547 29.700 -0.080 0.000 0.885 261 E HN 0.579 nan 8.360 nan 0.000 0.505 262 G N 2.688 111.345 108.800 -0.238 0.000 2.221 262 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 262 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 262 G C -0.403 174.235 174.900 -0.438 0.000 1.041 262 G CA 0.267 45.148 45.100 -0.365 0.000 0.807 262 G HN 0.153 nan 8.290 nan 0.000 0.502 263 D N -0.564 119.646 120.400 -0.316 0.000 2.414 263 D HA 0.260 4.900 4.640 0.000 0.000 0.242 263 D C 0.964 176.983 176.300 -0.468 0.000 1.129 263 D CA 0.066 53.895 54.000 -0.284 0.000 0.885 263 D CB 0.449 41.176 40.800 -0.122 0.000 1.198 263 D HN 0.346 nan 8.370 nan 0.000 0.437 264 W N 1.157 122.184 121.300 -0.455 0.000 2.158 264 W HA 0.206 4.866 4.660 0.001 0.000 0.339 264 W C 1.047 176.960 176.519 -1.010 0.000 1.294 264 W CA -0.019 56.862 57.345 -0.773 0.000 1.231 264 W CB 0.487 29.371 29.460 -0.960 0.000 1.143 264 W HN 0.244 nan 8.180 nan 0.000 0.571 265 S N 0.948 116.323 115.700 -0.541 0.000 2.625 265 S HA 0.625 5.095 4.470 0.000 0.000 0.271 265 S C -1.717 172.729 174.600 -0.257 0.000 1.161 265 S CA -1.331 56.683 58.200 -0.311 0.000 0.820 265 S CB 1.034 64.170 63.200 -0.107 0.000 1.137 265 S HN 0.457 nan 8.310 nan 0.000 0.470 266 W N 0.661 122.100 121.300 0.231 0.000 2.478 266 W HA 0.592 5.252 4.660 -0.000 0.000 0.318 266 W C 1.292 177.908 176.519 0.163 0.000 1.062 266 W CA -0.890 56.588 57.345 0.222 0.000 1.210 266 W CB 1.842 31.436 29.460 0.222 0.000 1.325 266 W HN 0.605 nan 8.180 nan 0.000 0.496 267 V N 2.947 123.142 119.914 0.468 0.000 2.594 267 V HA -0.258 3.862 4.120 0.000 0.000 0.253 267 V C 1.658 177.758 176.094 0.009 0.000 1.069 267 V CA 2.596 65.074 62.300 0.297 0.000 1.082 267 V CB -0.377 31.687 31.823 0.403 0.000 0.680 267 V HN 0.719 nan 8.190 nan 0.000 0.469 268 D N -1.760 118.630 120.400 -0.017 0.000 2.363 268 D HA -0.046 4.594 4.640 0.000 0.000 0.226 268 D C 0.756 177.007 176.300 -0.081 0.000 1.020 268 D CA 0.778 54.604 54.000 -0.289 0.000 0.892 268 D CB -0.260 40.463 40.800 -0.128 0.000 0.900 268 D HN 0.527 nan 8.370 nan 0.000 0.531 269 D N -1.261 119.184 120.400 0.075 0.000 3.006 269 D HA -0.146 4.494 4.640 0.000 0.000 0.205 269 D C -0.563 175.841 176.300 0.173 0.000 1.075 269 D CA 1.057 55.130 54.000 0.121 0.000 1.000 269 D CB -2.203 38.631 40.800 0.056 0.000 1.097 269 D HN 0.284 nan 8.370 nan 0.000 0.426 270 T N 2.459 117.136 114.554 0.205 0.000 2.866 270 T HA 0.221 4.571 4.350 0.000 0.000 0.293 270 T C -2.201 172.744 174.700 0.408 0.000 1.005 270 T CA -0.378 61.861 62.100 0.232 0.000 1.162 270 T CB 0.884 69.811 68.868 0.098 0.000 0.968 270 T HN -0.035 nan 8.240 nan 0.000 0.530 271 P HA 0.123 nan 4.420 nan 0.000 0.268 271 P C -0.487 177.084 177.300 0.451 0.000 1.204 271 P CA -0.389 62.903 63.100 0.319 0.000 0.768 271 P CB 0.250 32.074 31.700 0.207 0.000 0.842 272 F N 3.722 123.844 119.950 0.287 0.000 2.438 272 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 272 F C 0.691 176.649 175.800 0.264 0.000 1.099 272 F CA -0.203 57.968 58.000 0.284 0.000 1.185 272 F CB 0.288 39.335 39.000 0.078 0.000 1.115 272 F HN 0.178 nan 8.300 nan 0.000 0.526 273 N N 6.473 125.041 118.700 -0.220 0.000 2.589 273 N HA 0.069 4.809 4.740 0.000 0.000 0.232 273 N C 0.802 176.129 175.510 -0.304 0.000 1.015 273 N CA -0.065 52.912 53.050 -0.121 0.000 0.931 273 N CB 0.880 39.362 38.487 -0.009 0.000 1.150 273 N HN 0.856 nan 8.380 nan 0.000 0.512 274 K N 2.393 122.771 120.400 -0.035 0.000 2.097 274 K HA -0.059 4.261 4.320 0.000 0.000 0.206 274 K C 1.237 177.887 176.600 0.083 0.000 1.049 274 K CA 1.016 57.397 56.287 0.157 0.000 0.933 274 K CB 0.271 32.990 32.500 0.366 0.000 0.717 274 K HN 0.271 nan 8.250 nan 0.000 0.442 275 V N 1.590 121.532 119.914 0.045 0.000 2.255 275 V HA -0.266 3.854 4.120 0.000 0.000 0.247 275 V C 2.319 178.388 176.094 -0.043 0.000 1.051 275 V CA 1.779 64.088 62.300 0.016 0.000 1.018 275 V CB -0.399 31.434 31.823 0.017 0.000 0.641 275 V HN 0.443 nan 8.190 nan 0.000 0.445 276 Q N -0.747 119.016 119.800 -0.061 0.000 2.435 276 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 276 Q C 2.282 178.132 176.000 -0.249 0.000 0.956 276 Q CA 0.892 56.624 55.803 -0.119 0.000 0.917 276 Q CB 0.013 28.735 28.738 -0.026 0.000 0.997 276 Q HN 0.591 nan 8.270 nan 0.000 0.497 277 S N 0.476 116.090 115.700 -0.143 0.000 2.503 277 S HA 0.123 4.593 4.470 0.000 0.000 0.217 277 S C 1.869 176.367 174.600 -0.171 0.000 0.999 277 S CA 0.449 58.605 58.200 -0.074 0.000 0.914 277 S CB 0.221 63.520 63.200 0.166 0.000 0.782 277 S HN 0.433 nan 8.310 nan 0.000 0.520 278 A N 3.100 125.886 122.820 -0.057 0.000 1.940 278 A HA -0.210 4.110 4.320 0.000 0.000 0.219 278 A C 2.065 179.591 177.584 -0.096 0.000 1.176 278 A CA 1.611 53.694 52.037 0.077 0.000 0.631 278 A CB -0.608 18.413 19.000 0.035 0.000 0.814 278 A HN 0.656 nan 8.150 nan 0.000 0.446 279 R N -1.955 118.299 120.500 -0.409 0.000 2.293 279 R HA -0.040 4.300 4.340 0.000 0.000 0.219 279 R C 0.700 176.709 176.300 -0.485 0.000 1.091 279 R CA 1.388 57.206 56.100 -0.470 0.000 1.004 279 R CB -0.461 29.476 30.300 -0.605 0.000 0.865 279 R HN 0.433 nan 8.270 nan 0.000 0.469 280 F N -0.669 118.946 119.950 -0.560 0.000 2.721 280 F HA 0.295 4.822 4.527 -0.000 0.000 0.301 280 F C 0.251 175.401 175.800 -1.083 0.000 1.096 280 F CA -1.562 55.786 58.000 -1.086 0.000 1.308 280 F CB -0.238 37.543 39.000 -2.031 0.000 1.086 280 F HN -0.079 nan 8.300 nan 0.000 0.587 281 W N 1.229 122.322 121.300 -0.345 0.000 2.218 281 W HA 0.414 5.074 4.660 -0.000 0.000 0.326 281 W C 0.404 176.879 176.519 -0.073 0.000 1.276 281 W CA -0.704 56.591 57.345 -0.083 0.000 1.210 281 W CB 0.280 29.741 29.460 0.002 0.000 1.143 281 W HN -0.265 nan 8.180 nan 0.000 0.563 282 I N 5.185 125.903 120.570 0.247 0.000 2.880 282 I HA -0.095 4.076 4.170 0.000 0.000 0.296 282 I C -1.646 174.550 176.117 0.130 0.000 1.220 282 I CA -1.342 60.039 61.300 0.135 0.000 1.435 282 I CB 0.042 38.118 38.000 0.127 0.000 1.339 282 I HN 0.024 nan 8.210 nan 0.000 0.583 283 P HA 0.001 nan 4.420 nan 0.000 0.261 283 P C 0.679 178.001 177.300 0.037 0.000 1.183 283 P CA 0.865 63.989 63.100 0.040 0.000 0.761 283 P CB 0.506 32.215 31.700 0.015 0.000 0.785 284 G N 1.606 110.417 108.800 0.018 0.000 2.217 284 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 284 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 284 G C 0.075 174.968 174.900 -0.011 0.000 0.990 284 G CA -0.294 44.807 45.100 0.002 0.000 0.627 284 G HN 0.511 nan 8.290 nan 0.000 0.522 285 E N 1.345 121.551 120.200 0.010 0.000 2.222 285 E HA 0.518 4.868 4.350 0.000 0.000 0.272 285 E C -2.465 173.906 176.600 -0.382 0.000 0.982 285 E CA -1.907 54.470 56.400 -0.037 0.000 0.842 285 E CB 1.771 31.599 29.700 0.214 0.000 1.144 285 E HN 0.248 nan 8.360 nan 0.000 0.397 286 P HA 0.129 nan 4.420 nan 0.000 0.280 286 P C 0.014 177.216 177.300 -0.163 0.000 1.244 286 P CA -0.260 62.562 63.100 -0.463 0.000 0.784 286 P CB 0.640 31.939 31.700 -0.668 0.000 0.913 287 N N 1.671 120.355 118.700 -0.027 0.000 2.184 287 N HA -0.058 4.682 4.740 0.000 0.000 0.206 287 N C 0.349 175.879 175.510 0.033 0.000 1.151 287 N CA -0.295 52.755 53.050 -0.000 0.000 0.878 287 N CB -0.930 37.564 38.487 0.012 0.000 1.014 287 N HN 0.231 nan 8.380 nan 0.000 0.512 288 N N 0.742 119.487 118.700 0.073 0.000 2.699 288 N HA -0.215 4.525 4.740 0.000 0.000 0.256 288 N C -0.608 174.931 175.510 0.047 0.000 0.993 288 N CA 0.724 53.823 53.050 0.082 0.000 0.759 288 N CB -1.466 37.070 38.487 0.081 0.000 0.906 288 N HN 0.610 nan 8.380 nan 0.000 0.541 289 A N 0.498 123.347 122.820 0.048 0.000 2.566 289 A HA 0.460 4.780 4.320 0.000 0.000 0.245 289 A C 1.766 179.361 177.584 0.019 0.000 1.056 289 A CA 0.821 52.879 52.037 0.035 0.000 0.757 289 A CB -0.444 18.583 19.000 0.045 0.000 0.979 289 A HN 1.636 nan 8.150 nan 0.000 0.508 290 G N 2.415 111.224 108.800 0.016 0.000 2.203 290 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 290 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 290 G C 0.422 175.325 174.900 0.006 0.000 1.012 290 G CA 0.770 45.875 45.100 0.010 0.000 0.749 290 G HN 1.654 nan 8.290 nan 0.000 0.512 291 N N -1.082 117.628 118.700 0.017 0.000 2.693 291 N HA -0.176 4.564 4.740 0.000 0.000 0.249 291 N C 0.520 176.048 175.510 0.029 0.000 1.119 291 N CA 1.602 54.679 53.050 0.044 0.000 0.717 291 N CB -1.275 37.239 38.487 0.044 0.000 1.071 291 N HN 0.869 nan 8.380 nan 0.000 0.555 292 N N -0.216 118.413 118.700 -0.118 0.000 2.240 292 N HA 0.036 4.776 4.740 0.000 0.000 0.240 292 N C -1.240 173.907 175.510 -0.606 0.000 1.277 292 N CA 0.019 52.860 53.050 -0.348 0.000 0.873 292 N CB 0.500 38.909 38.487 -0.130 0.000 1.222 292 N HN 0.241 nan 8.380 nan 0.000 0.507 293 E N 0.869 120.771 120.200 -0.496 0.000 2.173 293 E HA 0.153 4.503 4.350 0.000 0.000 0.249 293 E C -0.627 175.951 176.600 -0.037 0.000 0.923 293 E CA -0.425 55.875 56.400 -0.166 0.000 0.754 293 E CB 0.557 30.310 29.700 0.088 0.000 1.177 293 E HN 0.320 nan 8.360 nan 0.000 0.430 294 H N -0.099 118.991 119.070 0.033 0.000 2.674 294 H HA 0.241 4.797 4.556 0.000 0.000 0.274 294 H C -0.003 175.193 175.328 -0.220 0.000 1.121 294 H CA -0.445 55.480 56.048 -0.205 0.000 1.132 294 H CB 0.240 29.831 29.762 -0.285 0.000 1.606 294 H HN 0.282 nan 8.280 nan 0.000 0.558 295 c N 0.047 118.733 118.600 0.143 0.000 2.971 295 c HA 0.823 5.393 4.570 0.000 0.000 0.310 295 c C 0.961 175.357 174.090 0.511 0.000 1.285 295 c CA -0.767 55.567 56.329 0.007 0.000 1.593 295 c CB 1.915 44.023 42.510 -0.669 0.000 2.076 295 c HN 0.589 nan 8.230 nan 0.000 0.472 296 G N 1.628 110.686 108.800 0.430 0.000 2.495 296 G HA2 0.682 4.642 3.960 0.000 0.000 0.318 296 G HA3 0.682 4.642 3.960 0.000 0.000 0.318 296 G C -1.257 173.907 174.900 0.441 0.000 1.257 296 G CA -0.339 44.935 45.100 0.290 0.000 0.962 296 G HN 0.891 nan 8.290 nan 0.000 0.483 297 N N -0.105 118.716 118.700 0.201 0.000 2.405 297 N HA 0.516 5.256 4.740 0.000 0.000 0.285 297 N C -0.971 174.548 175.510 0.015 0.000 1.262 297 N CA -1.052 52.045 53.050 0.079 0.000 0.773 297 N CB 1.500 39.788 38.487 -0.332 0.000 1.490 297 N HN 0.348 nan 8.380 nan 0.000 0.486 298 I N 0.558 121.170 120.570 0.069 0.000 2.352 298 I HA 0.196 4.367 4.170 0.000 0.000 0.290 298 I C 1.155 177.300 176.117 0.047 0.000 1.036 298 I CA -0.182 61.210 61.300 0.153 0.000 1.336 298 I CB 1.194 39.318 38.000 0.207 0.000 1.407 298 I HN 0.790 nan 8.210 nan 0.000 0.497 299 K N 5.107 125.527 120.400 0.032 0.000 2.485 299 K HA 0.357 4.677 4.320 0.000 0.000 0.200 299 K C 0.393 176.982 176.600 -0.018 0.000 1.352 299 K CA 0.045 56.304 56.287 -0.046 0.000 0.953 299 K CB 0.742 33.197 32.500 -0.075 0.000 1.387 299 K HN 0.634 nan 8.250 nan 0.000 0.512 300 A N 1.954 124.766 122.820 -0.013 0.000 2.312 300 A HA 0.512 4.832 4.320 0.000 0.000 0.328 300 A C -2.524 174.996 177.584 -0.107 0.000 1.158 300 A CA -1.659 50.347 52.037 -0.053 0.000 0.821 300 A CB 0.703 19.665 19.000 -0.063 0.000 1.170 300 A HN 0.092 nan 8.150 nan 0.000 0.490 301 P HA 0.170 nan 4.420 nan 0.000 0.232 301 P C -0.442 176.600 177.300 -0.430 0.000 1.738 301 P CA 0.631 63.666 63.100 -0.109 0.000 0.948 301 P CB 0.029 31.724 31.700 -0.008 0.000 1.943 302 S N -0.452 114.710 115.700 -0.898 0.000 2.588 302 S HA 0.318 4.788 4.470 0.000 0.000 0.269 302 S C 0.701 174.610 174.600 -1.151 0.000 1.157 302 S CA -0.683 56.917 58.200 -1.000 0.000 0.824 302 S CB 0.596 63.558 63.200 -0.396 0.000 1.126 302 S HN 0.021 nan 8.310 nan 0.000 0.464 303 L N 1.313 122.164 121.223 -0.619 0.000 2.127 303 L HA -0.020 4.320 4.340 0.000 0.000 0.211 303 L C 0.907 177.700 176.870 -0.128 0.000 1.089 303 L CA 1.222 55.973 54.840 -0.149 0.000 0.757 303 L CB -0.184 41.920 42.059 0.074 0.000 0.899 303 L HN 0.677 nan 8.230 nan 0.000 0.434 304 Q N -0.684 119.013 119.800 -0.173 0.000 2.472 304 Q HA 0.231 4.571 4.340 0.000 0.000 0.227 304 Q C 0.481 176.390 176.000 -0.151 0.000 1.156 304 Q CA 0.052 55.772 55.803 -0.139 0.000 0.924 304 Q CB 1.027 29.717 28.738 -0.080 0.000 1.354 304 Q HN 0.287 nan 8.270 nan 0.000 0.525 305 A N 2.438 125.155 122.820 -0.172 0.000 2.226 305 A HA 0.131 4.451 4.320 0.000 0.000 0.207 305 A C -0.373 177.289 177.584 0.130 0.000 1.293 305 A CA -0.315 51.688 52.037 -0.055 0.000 0.968 305 A CB 0.530 19.507 19.000 -0.039 0.000 1.044 305 A HN 0.531 nan 8.150 nan 0.000 0.493 306 W N 0.811 122.069 121.300 -0.071 0.000 2.218 306 W HA 0.581 5.241 4.660 0.000 0.000 0.326 306 W C 0.088 176.654 176.519 0.079 0.000 1.276 306 W CA -0.932 56.324 57.345 -0.149 0.000 1.210 306 W CB -0.048 29.029 29.460 -0.639 0.000 1.143 306 W HN 0.306 nan 8.180 nan 0.000 0.563 307 N N 1.803 120.689 118.700 0.310 0.000 2.225 307 N HA 0.181 4.921 4.740 0.000 0.000 0.298 307 N C -1.411 174.319 175.510 0.366 0.000 1.076 307 N CA -0.549 52.703 53.050 0.335 0.000 0.792 307 N CB 1.326 39.900 38.487 0.144 0.000 1.498 307 N HN 0.316 nan 8.380 nan 0.000 0.474 308 D N 1.474 122.129 120.400 0.425 0.000 2.256 308 D HA 0.587 5.227 4.640 0.000 0.000 0.250 308 D C -0.809 175.684 176.300 0.322 0.000 1.093 308 D CA -0.525 53.725 54.000 0.417 0.000 0.882 308 D CB 1.402 42.506 40.800 0.507 0.000 1.185 308 D HN 0.560 nan 8.370 nan 0.000 0.437 309 A N 2.386 125.441 122.820 0.391 0.000 2.594 309 A HA 0.664 4.984 4.320 0.000 0.000 0.291 309 A C -2.953 174.876 177.584 0.409 0.000 1.105 309 A CA -1.694 50.558 52.037 0.358 0.000 0.694 309 A CB 1.351 20.558 19.000 0.346 0.000 1.291 309 A HN 0.411 nan 8.150 nan 0.000 0.410 310 P HA 0.199 nan 4.420 nan 0.000 0.267 310 P C 0.577 178.095 177.300 0.364 0.000 1.205 310 P CA -0.178 63.040 63.100 0.196 0.000 0.765 310 P CB 0.371 32.147 31.700 0.127 0.000 0.828 311 c N 1.638 120.326 118.600 0.147 0.000 2.410 311 c HA -0.108 4.462 4.570 0.000 0.000 0.281 311 c C 1.644 175.847 174.090 0.189 0.000 1.318 311 c CA 1.015 57.367 56.329 0.039 0.000 1.776 311 c CB -1.233 41.211 42.510 -0.110 0.000 1.942 311 c HN 0.604 nan 8.230 nan 0.000 0.508 312 D N 0.398 120.911 120.400 0.189 0.000 2.328 312 D HA 0.044 4.684 4.640 0.000 0.000 0.226 312 D C 0.689 177.109 176.300 0.200 0.000 1.066 312 D CA 0.438 54.541 54.000 0.171 0.000 0.861 312 D CB -0.023 40.836 40.800 0.098 0.000 0.912 312 D HN 0.557 nan 8.370 nan 0.000 0.521 313 K N 0.515 121.103 120.400 0.313 0.000 2.154 313 K HA 0.172 4.492 4.320 0.000 0.000 0.264 313 K C -0.340 176.337 176.600 0.129 0.000 1.008 313 K CA -0.088 56.279 56.287 0.134 0.000 0.937 313 K CB 0.893 33.435 32.500 0.071 0.000 1.002 313 K HN -0.284 nan 8.250 nan 0.000 0.469 314 T N 3.998 118.412 114.554 -0.233 0.000 2.767 314 T HA 0.504 4.854 4.350 0.000 0.000 0.288 314 T C -1.105 173.266 174.700 -0.549 0.000 0.963 314 T CA -0.235 61.782 62.100 -0.138 0.000 1.019 314 T CB 0.053 68.876 68.868 -0.075 0.000 0.923 314 T HN 0.329 nan 8.240 nan 0.000 0.468 315 F N 0.880 120.867 119.950 0.061 0.000 2.662 315 F HA 0.509 5.036 4.527 -0.000 0.000 0.312 315 F C 0.016 175.826 175.800 0.017 0.000 1.113 315 F CA -1.402 56.492 58.000 -0.177 0.000 0.951 315 F CB 1.026 39.647 39.000 -0.633 0.000 1.344 315 F HN 0.290 nan 8.300 nan 0.000 0.462 316 L N 1.463 122.725 121.223 0.064 0.000 2.473 316 L HA 0.268 4.608 4.340 0.000 0.000 0.265 316 L C -0.567 176.461 176.870 0.264 0.000 1.243 316 L CA 0.167 54.984 54.840 -0.038 0.000 0.822 316 L CB 0.099 41.853 42.059 -0.507 0.000 1.101 316 L HN 0.622 nan 8.230 nan 0.000 0.507 317 F N -1.257 118.871 119.950 0.296 0.000 2.662 317 F HA 0.738 5.265 4.527 0.000 0.000 0.312 317 F C -1.047 174.894 175.800 0.234 0.000 1.113 317 F CA -1.239 56.971 58.000 0.350 0.000 0.951 317 F CB 1.160 40.331 39.000 0.284 0.000 1.344 317 F HN 0.035 nan 8.300 nan 0.000 0.462 318 I N 2.227 122.961 120.570 0.274 0.000 2.410 318 I HA 0.415 4.585 4.170 0.000 0.000 0.286 318 I C -0.939 175.268 176.117 0.151 0.000 1.009 318 I CA -0.581 60.661 61.300 -0.097 0.000 1.111 318 I CB 1.559 39.281 38.000 -0.464 0.000 1.262 318 I HN 0.702 nan 8.210 nan 0.000 0.443 319 c N 4.949 123.680 118.600 0.218 0.000 2.398 319 c HA 0.500 5.070 4.570 0.000 0.000 0.364 319 c C 0.308 174.572 174.090 0.290 0.000 1.219 319 c CA -0.611 55.898 56.329 0.300 0.000 2.312 319 c CB 0.950 43.707 42.510 0.411 0.000 2.428 319 c HN 0.695 nan 8.230 nan 0.000 0.564 320 K N 1.991 122.530 120.400 0.231 0.000 2.397 320 K HA 0.635 4.955 4.320 0.000 0.000 0.253 320 K C -0.899 175.754 176.600 0.089 0.000 0.932 320 K CA -0.435 55.863 56.287 0.019 0.000 0.795 320 K CB 1.169 33.587 32.500 -0.137 0.000 1.159 320 K HN 0.881 nan 8.250 nan 0.000 0.424 321 R N 5.095 125.622 120.500 0.045 0.000 2.533 321 R HA 0.436 4.776 4.340 0.000 0.000 0.288 321 R C -2.796 173.516 176.300 0.019 0.000 1.039 321 R CA -1.654 54.442 56.100 -0.007 0.000 0.909 321 R CB 1.909 32.093 30.300 -0.193 0.000 1.195 321 R HN 0.403 nan 8.270 nan 0.000 0.438 322 P HA 0.005 nan 4.420 nan 0.000 0.275 322 P C -1.424 175.971 177.300 0.157 0.000 1.228 322 P CA -0.193 62.941 63.100 0.056 0.000 0.786 322 P CB 0.482 32.192 31.700 0.016 0.000 0.927 323 Y N 3.653 124.015 120.300 0.103 0.000 2.359 323 Y HA 0.315 4.866 4.550 0.000 0.000 0.334 323 Y C -0.190 175.748 175.900 0.062 0.000 1.058 323 Y CA -0.587 57.606 58.100 0.154 0.000 1.244 323 Y CB 0.523 39.092 38.460 0.182 0.000 1.187 323 Y HN 0.181 nan 8.280 nan 0.000 0.510 324 V N 6.779 126.354 119.914 -0.565 0.000 2.293 324 V HA 0.546 4.666 4.120 0.000 0.000 0.275 324 V C -2.301 173.316 176.094 -0.795 0.000 1.021 324 V CA -1.839 60.145 62.300 -0.526 0.000 0.815 324 V CB -0.074 31.595 31.823 -0.257 0.000 1.025 324 V HN 0.734 nan 8.190 nan 0.000 0.448 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.835 63.100 -0.442 0.000 0.800 325 P CB 0.000 31.626 31.700 -0.123 0.000 0.726