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 3p5d_1_A 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 3.959 3.960 -0.001 0.000 0.244 198 G C 0.000 175.065 174.900 0.275 0.000 0.946 198 G CA 0.000 45.240 45.100 0.234 0.000 0.502 199 W N 2.346 123.810 121.300 0.273 0.000 2.253 199 W HA 0.588 5.248 4.660 0.000 0.000 0.322 199 W C 0.624 177.436 176.519 0.487 0.000 1.342 199 W CA -0.196 57.381 57.345 0.386 0.000 1.218 199 W CB 0.770 30.371 29.460 0.234 0.000 1.205 199 W HN -0.157 nan 8.180 nan 0.000 0.551 200 K N 2.820 123.685 120.400 0.774 0.000 2.130 200 K HA 0.290 4.610 4.320 -0.001 0.000 0.268 200 K C -1.193 175.893 176.600 0.810 0.000 0.983 200 K CA -1.096 55.607 56.287 0.693 0.000 0.893 200 K CB 1.374 34.205 32.500 0.551 0.000 1.066 200 K HN 0.358 nan 8.250 nan 0.000 0.450 201 Y N 2.923 123.460 120.300 0.395 0.000 2.330 201 Y HA 0.436 4.984 4.550 -0.003 0.000 0.336 201 Y C -1.405 174.484 175.900 -0.018 0.000 1.036 201 Y CA -1.047 57.060 58.100 0.011 0.000 1.125 201 Y CB 0.662 38.962 38.460 -0.267 0.000 1.194 201 Y HN 0.534 nan 8.280 nan 0.000 0.469 202 F N 6.259 125.603 119.950 -1.010 0.000 2.630 202 F HA 0.340 4.868 4.527 0.003 0.000 0.325 202 F C -0.567 174.704 175.800 -0.882 0.000 1.184 202 F CA -1.318 56.075 58.000 -1.012 0.000 1.011 202 F CB 1.062 39.143 39.000 -1.532 0.000 1.268 202 F HN 0.614 nan 8.300 nan 0.000 0.480 203 K N 4.970 124.548 120.400 -1.371 0.000 3.490 203 K HA -0.193 4.126 4.320 -0.001 0.000 0.273 203 K C 0.871 177.127 176.600 -0.572 0.000 0.916 203 K CA 1.057 56.776 56.287 -0.947 0.000 0.718 203 K CB -1.532 30.309 32.500 -1.098 0.000 1.477 203 K HN 1.489 nan 8.250 nan 0.000 0.452 204 G N -0.523 107.943 108.800 -0.555 0.000 2.179 204 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 204 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 204 G C -0.186 174.656 174.900 -0.098 0.000 0.977 204 G CA 0.284 45.310 45.100 -0.124 0.000 0.641 204 G HN 0.483 nan 8.290 nan 0.000 0.533 205 N N -0.705 117.804 118.700 -0.319 0.000 2.229 205 N HA 0.673 5.412 4.740 -0.001 0.000 0.298 205 N C -1.285 174.097 175.510 -0.212 0.000 1.114 205 N CA -0.460 52.474 53.050 -0.193 0.000 0.776 205 N CB 1.452 39.782 38.487 -0.262 0.000 1.501 205 N HN -0.021 nan 8.380 nan 0.000 0.474 206 F N 1.172 121.189 119.950 0.111 0.000 2.422 206 F HA 0.457 4.983 4.527 -0.001 0.000 0.333 206 F C -0.260 175.778 175.800 0.395 0.000 1.095 206 F CA -0.265 57.970 58.000 0.392 0.000 1.038 206 F CB 0.846 40.060 39.000 0.356 0.000 1.156 206 F HN 0.313 nan 8.300 nan 0.000 0.483 207 Y N 1.516 122.357 120.300 0.901 0.000 2.425 207 Y HA 0.381 4.930 4.550 -0.002 0.000 0.344 207 Y C -1.233 174.871 175.900 0.340 0.000 0.969 207 Y CA -1.164 57.291 58.100 0.592 0.000 1.052 207 Y CB 1.744 40.513 38.460 0.516 0.000 1.215 207 Y HN 0.465 nan 8.280 nan 0.000 0.451 208 Y N 3.695 123.852 120.300 -0.239 0.000 2.345 208 Y HA 0.517 5.066 4.550 -0.002 0.000 0.331 208 Y C -1.653 174.007 175.900 -0.399 0.000 0.959 208 Y CA -1.716 55.993 58.100 -0.652 0.000 1.204 208 Y CB 0.435 38.024 38.460 -1.453 0.000 1.135 208 Y HN 0.528 nan 8.280 nan 0.000 0.477 209 F N 5.227 124.747 119.950 -0.716 0.000 2.375 209 F HA 0.253 4.779 4.527 -0.002 0.000 0.362 209 F C 0.882 176.164 175.800 -0.863 0.000 1.129 209 F CA -0.623 56.996 58.000 -0.635 0.000 1.154 209 F CB 0.756 39.440 39.000 -0.527 0.000 1.205 209 F HN 0.549 nan 8.300 nan 0.000 0.513 210 S N 3.943 119.177 115.700 -0.776 0.000 2.576 210 S HA 0.216 4.685 4.470 -0.001 0.000 0.272 210 S C 0.652 174.985 174.600 -0.445 0.000 1.352 210 S CA -0.556 57.101 58.200 -0.905 0.000 1.021 210 S CB 0.848 63.092 63.200 -1.594 0.000 0.887 210 S HN 0.711 nan 8.310 nan 0.000 0.542 211 L N 0.841 121.867 121.223 -0.329 0.000 2.638 211 L HA 0.456 4.795 4.340 -0.001 0.000 0.232 211 L C 0.024 176.818 176.870 -0.128 0.000 1.099 211 L CA 0.150 54.887 54.840 -0.173 0.000 0.883 211 L CB -0.103 41.892 42.059 -0.107 0.000 1.136 211 L HN 0.584 nan 8.230 nan 0.000 0.492 212 I N 1.278 121.764 120.570 -0.139 0.000 2.509 212 I HA 0.344 4.513 4.170 -0.001 0.000 0.293 212 I C -2.381 173.748 176.117 0.020 0.000 1.020 212 I CA -1.969 59.303 61.300 -0.046 0.000 1.088 212 I CB 2.738 40.736 38.000 -0.003 0.000 1.267 212 I HN -0.241 nan 8.210 nan 0.000 0.430 213 P HA 0.408 nan 4.420 nan 0.000 0.282 213 P C -1.446 175.976 177.300 0.203 0.000 1.249 213 P CA -0.588 62.596 63.100 0.140 0.000 0.806 213 P CB 1.434 33.155 31.700 0.036 0.000 0.984 214 K N -0.201 120.388 120.400 0.314 0.000 2.533 214 K HA 0.410 4.730 4.320 -0.001 0.000 0.272 214 K C -0.001 176.796 176.600 0.329 0.000 0.985 214 K CA -0.708 55.706 56.287 0.212 0.000 0.876 214 K CB 1.631 34.161 32.500 0.051 0.000 1.452 214 K HN 0.462 nan 8.250 nan 0.000 0.439 215 T N -2.211 112.473 114.554 0.217 0.000 2.795 215 T HA -0.052 4.298 4.350 -0.001 0.000 0.314 215 T C 0.996 175.712 174.700 0.027 0.000 1.069 215 T CA -0.161 62.097 62.100 0.263 0.000 1.071 215 T CB 0.418 69.385 68.868 0.164 0.000 0.988 215 T HN 0.775 nan 8.240 nan 0.000 0.543 216 W N 0.756 121.736 121.300 -0.533 0.000 2.318 216 W HA -0.198 4.462 4.660 -0.001 0.000 0.313 216 W C 2.168 178.451 176.519 -0.394 0.000 1.221 216 W CA 1.443 58.167 57.345 -1.035 0.000 1.266 216 W CB -0.572 28.144 29.460 -1.240 0.000 1.150 216 W HN 0.837 nan 8.180 nan 0.000 0.496 217 Y N 0.581 120.886 120.300 0.007 0.000 2.263 217 Y HA -0.138 4.412 4.550 -0.001 0.000 0.292 217 Y C 2.625 178.419 175.900 -0.177 0.000 1.130 217 Y CA 2.190 60.273 58.100 -0.030 0.000 1.179 217 Y CB -0.834 37.706 38.460 0.134 0.000 0.998 217 Y HN -0.169 nan 8.280 nan 0.000 0.532 218 S N 0.083 115.660 115.700 -0.204 0.000 2.382 218 S HA -0.169 4.300 4.470 -0.001 0.000 0.228 218 S C 2.269 176.615 174.600 -0.424 0.000 1.027 218 S CA 0.884 58.924 58.200 -0.266 0.000 0.991 218 S CB -0.693 62.457 63.200 -0.083 0.000 0.823 218 S HN 0.615 nan 8.310 nan 0.000 0.469 219 A N 1.679 124.154 122.820 -0.576 0.000 1.865 219 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 219 A C 2.029 179.126 177.584 -0.812 0.000 1.191 219 A CA 2.078 53.483 52.037 -1.054 0.000 0.623 219 A CB -0.834 17.569 19.000 -0.994 0.000 0.826 219 A HN 0.495 nan 8.150 nan 0.000 0.444 220 E N -0.011 119.713 120.200 -0.793 0.000 2.085 220 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 220 E C 2.107 178.437 176.600 -0.449 0.000 0.994 220 E CA 2.041 58.063 56.400 -0.630 0.000 0.801 220 E CB -0.415 28.820 29.700 -0.776 0.000 0.743 220 E HN 0.700 nan 8.360 nan 0.000 0.453 221 Q N -1.129 118.322 119.800 -0.583 0.000 2.124 221 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 221 Q C 2.026 177.891 176.000 -0.226 0.000 0.977 221 Q CA 1.447 57.000 55.803 -0.416 0.000 0.850 221 Q CB -0.274 28.183 28.738 -0.468 0.000 0.901 221 Q HN 0.414 nan 8.270 nan 0.000 0.429 222 F N 0.220 119.967 119.950 -0.339 0.000 2.102 222 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 222 F C 2.223 177.948 175.800 -0.126 0.000 1.105 222 F CA 1.346 59.226 58.000 -0.200 0.000 1.239 222 F CB -0.292 38.594 39.000 -0.190 0.000 0.991 222 F HN 0.090 nan 8.300 nan 0.000 0.474 223 c N -0.360 118.295 118.600 0.092 0.000 2.413 223 c HA -0.166 4.404 4.570 -0.001 0.000 0.276 223 c C 2.817 176.847 174.090 -0.100 0.000 1.236 223 c CA 1.039 57.422 56.329 0.090 0.000 1.735 223 c CB -1.295 41.278 42.510 0.105 0.000 2.031 223 c HN 0.427 nan 8.230 nan 0.000 0.474 224 V N 1.979 121.786 119.914 -0.179 0.000 2.407 224 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 224 V C 2.646 178.617 176.094 -0.206 0.000 1.055 224 V CA 2.483 64.647 62.300 -0.227 0.000 1.049 224 V CB -0.857 30.857 31.823 -0.183 0.000 0.662 224 V HN 0.791 nan 8.190 nan 0.000 0.455 225 S N 0.243 115.803 115.700 -0.234 0.000 2.474 225 S HA -0.115 4.355 4.470 -0.001 0.000 0.235 225 S C 1.572 176.014 174.600 -0.262 0.000 0.997 225 S CA 0.664 58.715 58.200 -0.249 0.000 0.949 225 S CB -0.210 62.806 63.200 -0.306 0.000 0.766 225 S HN 0.525 nan 8.310 nan 0.000 0.517 226 R N 1.416 121.760 120.500 -0.259 0.000 2.609 226 R HA 0.302 4.641 4.340 -0.001 0.000 0.326 226 R C 0.086 176.306 176.300 -0.135 0.000 1.090 226 R CA 0.128 56.126 56.100 -0.171 0.000 1.072 226 R CB -1.408 28.862 30.300 -0.051 0.000 1.330 226 R HN 0.504 nan 8.270 nan 0.000 0.572 227 N N 0.839 119.442 118.700 -0.161 0.000 2.758 227 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 227 N C -0.959 174.456 175.510 -0.158 0.000 1.076 227 N CA 0.945 53.895 53.050 -0.167 0.000 0.696 227 N CB -0.766 37.622 38.487 -0.165 0.000 0.979 227 N HN 0.519 nan 8.380 nan 0.000 0.550 228 S N -2.027 113.579 115.700 -0.156 0.000 2.819 228 S HA 0.724 5.194 4.470 -0.001 0.000 0.299 228 S C -0.966 173.484 174.600 -0.250 0.000 1.192 228 S CA -0.917 57.238 58.200 -0.074 0.000 0.847 228 S CB 2.441 65.776 63.200 0.225 0.000 1.224 228 S HN 0.212 nan 8.310 nan 0.000 0.537 229 H N -0.642 118.487 119.070 0.098 0.000 2.980 229 H HA 0.461 5.016 4.556 -0.002 0.000 0.367 229 H C -0.802 174.576 175.328 0.083 0.000 1.206 229 H CA -0.692 55.393 56.048 0.062 0.000 1.126 229 H CB 1.352 31.157 29.762 0.072 0.000 1.838 229 H HN 0.567 nan 8.280 nan 0.000 0.552 230 L N 1.410 122.735 121.223 0.171 0.000 2.559 230 L HA -0.055 4.284 4.340 -0.001 0.000 0.282 230 L C 1.239 178.234 176.870 0.208 0.000 1.232 230 L CA 0.678 55.603 54.840 0.141 0.000 0.885 230 L CB 0.212 42.258 42.059 -0.021 0.000 1.131 230 L HN 0.511 nan 8.230 nan 0.000 0.498 231 T N 2.406 117.072 114.554 0.186 0.000 2.930 231 T HA 0.167 4.516 4.350 -0.001 0.000 0.306 231 T C 0.402 175.120 174.700 0.030 0.000 1.045 231 T CA -0.666 61.511 62.100 0.128 0.000 1.134 231 T CB 0.403 69.379 68.868 0.179 0.000 0.961 231 T HN 0.749 nan 8.240 nan 0.000 0.545 232 S N 3.003 118.579 115.700 -0.206 0.000 2.669 232 S HA 0.685 5.154 4.470 -0.001 0.000 0.270 232 S C -0.585 173.571 174.600 -0.741 0.000 1.225 232 S CA -0.858 56.782 58.200 -0.932 0.000 0.991 232 S CB 1.312 63.941 63.200 -0.951 0.000 0.987 232 S HN 0.573 nan 8.310 nan 0.000 0.552 233 V N 1.350 120.618 119.914 -1.077 0.000 2.524 233 V HA 0.510 4.629 4.120 -0.001 0.000 0.297 233 V C 0.529 176.563 176.094 -0.100 0.000 1.035 233 V CA -0.219 61.915 62.300 -0.277 0.000 0.867 233 V CB 1.202 33.092 31.823 0.111 0.000 1.004 233 V HN 1.192 nan 8.190 nan 0.000 0.426 234 T N -1.106 113.436 114.554 -0.020 0.000 3.058 234 T HA 0.340 4.689 4.350 -0.001 0.000 0.278 234 T C 0.389 175.184 174.700 0.159 0.000 0.974 234 T CA 0.402 62.547 62.100 0.074 0.000 0.893 234 T CB 0.326 69.189 68.868 -0.007 0.000 1.138 234 T HN 0.861 nan 8.240 nan 0.000 0.529 235 S N -0.437 115.363 115.700 0.166 0.000 2.625 235 S HA 0.486 4.955 4.470 -0.001 0.000 0.271 235 S C 0.523 175.261 174.600 0.230 0.000 1.161 235 S CA -0.606 57.724 58.200 0.216 0.000 0.820 235 S CB 1.988 65.276 63.200 0.147 0.000 1.137 235 S HN 0.102 nan 8.310 nan 0.000 0.470 236 E N 1.033 121.420 120.200 0.312 0.000 2.110 236 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 236 E C 1.866 178.535 176.600 0.115 0.000 0.988 236 E CA 1.831 58.397 56.400 0.276 0.000 0.804 236 E CB -0.244 29.606 29.700 0.251 0.000 0.745 236 E HN 0.748 nan 8.360 nan 0.000 0.458 237 S N -0.006 115.772 115.700 0.131 0.000 2.402 237 S HA -0.203 4.267 4.470 -0.001 0.000 0.229 237 S C 2.006 176.657 174.600 0.085 0.000 1.021 237 S CA 1.284 59.569 58.200 0.141 0.000 0.974 237 S CB -0.157 63.185 63.200 0.236 0.000 0.800 237 S HN 0.392 nan 8.310 nan 0.000 0.484 238 E N 0.902 121.174 120.200 0.119 0.000 2.072 238 E HA -0.196 4.153 4.350 -0.001 0.000 0.190 238 E C 2.282 178.817 176.600 -0.109 0.000 0.982 238 E CA 1.017 57.434 56.400 0.028 0.000 0.803 238 E CB -0.246 29.550 29.700 0.159 0.000 0.755 238 E HN 0.613 nan 8.360 nan 0.000 0.453 239 Q N 1.224 120.926 119.800 -0.163 0.000 2.096 239 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 239 Q C 1.874 177.802 176.000 -0.121 0.000 0.982 239 Q CA 2.253 57.923 55.803 -0.222 0.000 0.850 239 Q CB -0.132 28.234 28.738 -0.619 0.000 0.901 239 Q HN 0.358 nan 8.270 nan 0.000 0.422 240 E N -1.192 118.913 120.200 -0.158 0.000 2.047 240 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 240 E C 1.696 177.959 176.600 -0.561 0.000 0.987 240 E CA 1.068 57.243 56.400 -0.375 0.000 0.799 240 E CB -0.338 29.242 29.700 -0.201 0.000 0.752 240 E HN 0.492 nan 8.360 nan 0.000 0.449 241 F N 1.310 120.881 119.950 -0.633 0.000 2.095 241 F HA -0.208 4.320 4.527 0.002 0.000 0.298 241 F C 1.762 177.219 175.800 -0.571 0.000 1.104 241 F CA 1.483 59.019 58.000 -0.774 0.000 1.232 241 F CB -0.260 37.882 39.000 -1.430 0.000 0.987 241 F HN 0.006 nan 8.300 nan 0.000 0.475 242 L N -0.527 120.356 121.223 -0.567 0.000 2.005 242 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 242 L C 2.653 179.353 176.870 -0.283 0.000 1.072 242 L CA 1.854 56.442 54.840 -0.419 0.000 0.744 242 L CB -1.316 40.656 42.059 -0.145 0.000 0.895 242 L HN 0.434 nan 8.230 nan 0.000 0.433 243 Y N 0.117 120.289 120.300 -0.214 0.000 2.263 243 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 243 Y C 2.271 178.059 175.900 -0.185 0.000 1.130 243 Y CA 0.616 58.632 58.100 -0.140 0.000 1.179 243 Y CB -0.727 37.682 38.460 -0.086 0.000 0.998 243 Y HN -0.061 nan 8.280 nan 0.000 0.532 244 K N 0.139 120.109 120.400 -0.716 0.000 2.057 244 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 244 K C 1.958 178.294 176.600 -0.440 0.000 1.049 244 K CA 1.925 57.891 56.287 -0.535 0.000 0.931 244 K CB -0.361 31.767 32.500 -0.619 0.000 0.714 244 K HN 0.368 nan 8.250 nan 0.000 0.440 245 T N 1.096 115.262 114.554 -0.648 0.000 2.867 245 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 245 T C 1.942 176.224 174.700 -0.696 0.000 1.057 245 T CA 1.114 62.715 62.100 -0.832 0.000 1.136 245 T CB -0.139 67.874 68.868 -1.425 0.000 0.874 245 T HN 0.285 nan 8.240 nan 0.000 0.466 246 A N 0.943 123.528 122.820 -0.393 0.000 2.070 246 A HA 0.330 4.649 4.320 -0.001 0.000 0.220 246 A C 2.070 179.675 177.584 0.036 0.000 1.159 246 A CA 1.184 53.153 52.037 -0.114 0.000 0.656 246 A CB -1.239 17.812 19.000 0.085 0.000 0.800 246 A HN 0.789 nan 8.150 nan 0.000 0.453 247 G N -1.992 106.772 108.800 -0.060 0.000 2.305 247 G HA2 0.119 4.079 3.960 -0.001 0.000 0.287 247 G HA3 0.119 4.079 3.960 -0.001 0.000 0.287 247 G C 1.471 176.385 174.900 0.024 0.000 1.036 247 G CA 0.990 46.070 45.100 -0.034 0.000 0.887 247 G HN 2.111 nan 8.290 nan 0.000 0.505 248 G N -2.221 106.615 108.800 0.059 0.000 2.176 248 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 248 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 248 G C 0.450 175.371 174.900 0.036 0.000 0.979 248 G CA 0.611 45.736 45.100 0.041 0.000 0.641 248 G HN 1.310 nan 8.290 nan 0.000 0.530 249 L N 0.491 121.762 121.223 0.079 0.000 2.375 249 L HA 0.634 4.973 4.340 -0.001 0.000 0.268 249 L C 0.971 177.831 176.870 -0.016 0.000 1.058 249 L CA -1.190 53.649 54.840 -0.002 0.000 0.803 249 L CB 1.223 43.243 42.059 -0.066 0.000 1.212 249 L HN 0.014 nan 8.230 nan 0.000 0.451 250 I N 1.223 121.675 120.570 -0.197 0.000 2.371 250 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 250 I C -1.027 174.824 176.117 -0.443 0.000 1.028 250 I CA -0.089 61.031 61.300 -0.300 0.000 1.345 250 I CB 0.446 38.139 38.000 -0.512 0.000 1.407 250 I HN 0.350 nan 8.210 nan 0.000 0.501 251 Y N 3.789 123.958 120.300 -0.219 0.000 2.406 251 Y HA 0.292 4.842 4.550 -0.000 0.000 0.340 251 Y C -0.484 175.391 175.900 -0.042 0.000 0.975 251 Y CA -0.728 57.317 58.100 -0.093 0.000 1.056 251 Y CB 1.378 39.823 38.460 -0.026 0.000 1.210 251 Y HN 0.497 nan 8.280 nan 0.000 0.448 252 W N 5.813 127.274 121.300 0.269 0.000 2.257 252 W HA 0.334 4.993 4.660 -0.002 0.000 0.337 252 W C 0.317 176.984 176.519 0.247 0.000 1.321 252 W CA -0.202 57.320 57.345 0.295 0.000 1.267 252 W CB 0.372 30.037 29.460 0.343 0.000 1.187 252 W HN 0.377 nan 8.180 nan 0.000 0.565 253 I N -0.395 120.510 120.570 0.559 0.000 3.522 253 I HA 0.749 4.918 4.170 -0.001 0.000 0.292 253 I C 1.154 177.597 176.117 0.543 0.000 1.147 253 I CA -1.225 60.309 61.300 0.389 0.000 1.032 253 I CB 1.132 39.261 38.000 0.214 0.000 1.337 253 I HN 0.476 nan 8.210 nan 0.000 0.496 254 G N 1.576 110.700 108.800 0.540 0.000 3.210 254 G HA2 0.237 4.197 3.960 -0.001 0.000 0.220 254 G HA3 0.237 4.197 3.960 -0.001 0.000 0.220 254 G C 0.382 175.718 174.900 0.727 0.000 1.200 254 G CA -0.202 45.303 45.100 0.675 0.000 0.834 254 G HN 0.359 nan 8.290 nan 0.000 0.524 255 L N 1.019 122.499 121.223 0.429 0.000 2.360 255 L HA 0.470 4.809 4.340 -0.001 0.000 0.276 255 L C 0.498 177.435 176.870 0.111 0.000 1.121 255 L CA 0.113 54.940 54.840 -0.022 0.000 0.845 255 L CB 1.435 43.264 42.059 -0.385 0.000 1.143 255 L HN 0.057 nan 8.230 nan 0.000 0.452 256 T N 2.815 117.399 114.554 0.050 0.000 2.802 256 T HA 0.313 4.663 4.350 -0.001 0.000 0.311 256 T C -0.996 173.478 174.700 -0.377 0.000 1.405 256 T CA -0.855 61.098 62.100 -0.244 0.000 1.016 256 T CB 1.324 69.776 68.868 -0.693 0.000 1.352 256 T HN 0.445 nan 8.240 nan 0.000 0.498 257 K N 1.218 121.231 120.400 -0.645 0.000 2.185 257 K HA 0.747 5.067 4.320 -0.001 0.000 0.271 257 K C -0.540 175.804 176.600 -0.427 0.000 1.013 257 K CA -0.605 55.253 56.287 -0.715 0.000 0.943 257 K CB 1.316 33.306 32.500 -0.849 0.000 0.998 257 K HN 0.657 nan 8.250 nan 0.000 0.468 258 A N 1.167 123.771 122.820 -0.360 0.000 2.539 258 A HA 0.792 5.111 4.320 -0.001 0.000 0.296 258 A C -0.423 177.041 177.584 -0.202 0.000 1.073 258 A CA -0.160 51.742 52.037 -0.226 0.000 0.700 258 A CB 1.570 20.487 19.000 -0.138 0.000 1.296 258 A HN 0.800 nan 8.150 nan 0.000 0.405 259 G N 0.155 108.863 108.800 -0.153 0.000 2.755 259 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.686 259 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.686 259 G C 0.588 175.397 174.900 -0.152 0.000 1.427 259 G CA 0.073 45.097 45.100 -0.126 0.000 0.873 259 G HN 1.139 nan 8.290 nan 0.000 0.580 260 M N 0.358 119.887 119.600 -0.119 0.000 2.195 260 M HA -0.088 4.392 4.480 -0.001 0.000 0.260 260 M C 2.028 178.246 176.300 -0.137 0.000 1.066 260 M CA 1.975 57.202 55.300 -0.121 0.000 1.089 260 M CB -0.292 32.256 32.600 -0.086 0.000 1.377 260 M HN 0.583 nan 8.290 nan 0.000 0.411 261 E N 0.062 120.187 120.200 -0.126 0.000 2.511 261 E HA 0.073 4.422 4.350 -0.001 0.000 0.196 261 E C 1.233 177.731 176.600 -0.170 0.000 1.066 261 E CA 0.662 56.990 56.400 -0.119 0.000 0.871 261 E CB -0.296 29.356 29.700 -0.079 0.000 0.863 261 E HN 0.644 nan 8.360 nan 0.000 0.520 262 G N 2.464 111.116 108.800 -0.247 0.000 2.221 262 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.265 262 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.265 262 G C -0.381 174.248 174.900 -0.451 0.000 1.041 262 G CA 0.202 45.077 45.100 -0.376 0.000 0.807 262 G HN 0.159 nan 8.290 nan 0.000 0.502 263 D N -0.600 119.600 120.400 -0.333 0.000 2.382 263 D HA 0.304 4.944 4.640 -0.001 0.000 0.245 263 D C 0.876 176.888 176.300 -0.479 0.000 1.120 263 D CA 0.066 53.898 54.000 -0.279 0.000 0.890 263 D CB 0.520 41.251 40.800 -0.115 0.000 1.201 263 D HN 0.333 nan 8.370 nan 0.000 0.433 264 W N 1.091 122.132 121.300 -0.431 0.000 2.150 264 W HA 0.241 4.900 4.660 -0.001 0.000 0.341 264 W C 0.971 176.957 176.519 -0.888 0.000 1.276 264 W CA -0.064 56.828 57.345 -0.755 0.000 1.238 264 W CB 0.610 29.435 29.460 -1.059 0.000 1.128 264 W HN 0.244 nan 8.180 nan 0.000 0.581 265 S N 0.686 116.110 115.700 -0.461 0.000 2.625 265 S HA 0.596 5.065 4.470 -0.001 0.000 0.271 265 S C -1.732 172.735 174.600 -0.221 0.000 1.161 265 S CA -1.319 56.741 58.200 -0.232 0.000 0.820 265 S CB 0.944 64.100 63.200 -0.073 0.000 1.137 265 S HN 0.456 nan 8.310 nan 0.000 0.470 266 W N 0.770 122.208 121.300 0.230 0.000 2.478 266 W HA 0.582 5.243 4.660 0.001 0.000 0.318 266 W C 1.315 177.919 176.519 0.141 0.000 1.062 266 W CA -0.849 56.620 57.345 0.206 0.000 1.210 266 W CB 1.819 31.404 29.460 0.209 0.000 1.325 266 W HN 0.610 nan 8.180 nan 0.000 0.496 267 V N 2.985 123.162 119.914 0.438 0.000 2.759 267 V HA -0.246 3.873 4.120 -0.001 0.000 0.256 267 V C 1.570 177.637 176.094 -0.045 0.000 1.080 267 V CA 2.512 64.970 62.300 0.263 0.000 1.101 267 V CB -0.409 31.657 31.823 0.406 0.000 0.698 267 V HN 0.710 nan 8.190 nan 0.000 0.477 268 D N -1.986 118.384 120.400 -0.049 0.000 2.349 268 D HA -0.021 4.618 4.640 -0.001 0.000 0.224 268 D C 0.781 177.037 176.300 -0.072 0.000 1.029 268 D CA 0.687 54.497 54.000 -0.316 0.000 0.879 268 D CB -0.162 40.579 40.800 -0.099 0.000 0.906 268 D HN 0.484 nan 8.370 nan 0.000 0.528 269 D N -1.184 119.260 120.400 0.073 0.000 2.911 269 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 269 D C -0.597 175.806 176.300 0.171 0.000 1.041 269 D CA 1.028 55.101 54.000 0.121 0.000 1.013 269 D CB -2.087 38.752 40.800 0.064 0.000 1.093 269 D HN 0.281 nan 8.370 nan 0.000 0.431 270 T N 2.443 117.114 114.554 0.195 0.000 2.871 270 T HA 0.233 4.583 4.350 -0.001 0.000 0.296 270 T C -2.238 172.696 174.700 0.389 0.000 0.998 270 T CA -0.423 61.802 62.100 0.208 0.000 1.162 270 T CB 0.943 69.845 68.868 0.057 0.000 0.947 270 T HN -0.032 nan 8.240 nan 0.000 0.536 271 P HA 0.100 nan 4.420 nan 0.000 0.265 271 P C -0.534 177.053 177.300 0.478 0.000 1.193 271 P CA -0.332 62.965 63.100 0.327 0.000 0.765 271 P CB 0.225 32.052 31.700 0.211 0.000 0.823 272 F N 3.769 123.919 119.950 0.333 0.000 2.445 272 F HA 0.254 4.781 4.527 -0.001 0.000 0.359 272 F C 0.605 176.577 175.800 0.286 0.000 1.101 272 F CA -0.327 57.870 58.000 0.328 0.000 1.177 272 F CB 0.324 39.376 39.000 0.087 0.000 1.110 272 F HN 0.167 nan 8.300 nan 0.000 0.522 273 N N 6.397 124.948 118.700 -0.249 0.000 2.589 273 N HA 0.069 4.808 4.740 -0.001 0.000 0.232 273 N C 0.857 176.234 175.510 -0.222 0.000 1.015 273 N CA -0.080 52.904 53.050 -0.110 0.000 0.931 273 N CB 0.929 39.408 38.487 -0.012 0.000 1.150 273 N HN 0.862 nan 8.380 nan 0.000 0.512 274 K N 2.348 122.781 120.400 0.054 0.000 2.103 274 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 274 K C 1.124 177.796 176.600 0.120 0.000 1.048 274 K CA 1.311 57.737 56.287 0.231 0.000 0.930 274 K CB 0.254 32.953 32.500 0.332 0.000 0.716 274 K HN 0.293 nan 8.250 nan 0.000 0.444 275 V N 1.114 121.065 119.914 0.061 0.000 2.323 275 V HA -0.194 3.926 4.120 -0.001 0.000 0.244 275 V C 2.326 178.397 176.094 -0.037 0.000 1.041 275 V CA 1.548 63.862 62.300 0.023 0.000 1.025 275 V CB -0.358 31.479 31.823 0.023 0.000 0.656 275 V HN 0.396 nan 8.190 nan 0.000 0.451 276 Q N 0.278 120.046 119.800 -0.054 0.000 2.369 276 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 276 Q C 2.371 178.225 176.000 -0.243 0.000 0.963 276 Q CA 1.517 57.254 55.803 -0.110 0.000 0.894 276 Q CB -0.192 28.526 28.738 -0.032 0.000 0.965 276 Q HN 0.811 nan 8.270 nan 0.000 0.475 277 S N -1.091 114.515 115.700 -0.157 0.000 2.517 277 S HA 0.231 4.701 4.470 -0.001 0.000 0.214 277 S C 1.980 176.468 174.600 -0.186 0.000 0.991 277 S CA 0.378 58.490 58.200 -0.146 0.000 0.906 277 S CB 0.185 63.466 63.200 0.136 0.000 0.789 277 S HN 0.253 nan 8.310 nan 0.000 0.513 278 A N 3.754 126.543 122.820 -0.051 0.000 1.958 278 A HA -0.216 4.104 4.320 -0.001 0.000 0.221 278 A C 2.302 179.843 177.584 -0.071 0.000 1.178 278 A CA 1.749 53.828 52.037 0.070 0.000 0.642 278 A CB -0.862 18.154 19.000 0.027 0.000 0.816 278 A HN 0.789 nan 8.150 nan 0.000 0.453 279 R N -2.116 118.166 120.500 -0.364 0.000 2.339 279 R HA 0.047 4.387 4.340 -0.001 0.000 0.199 279 R C 0.618 176.693 176.300 -0.374 0.000 1.018 279 R CA 1.060 56.932 56.100 -0.380 0.000 1.036 279 R CB -0.340 29.680 30.300 -0.467 0.000 0.899 279 R HN 0.402 nan 8.270 nan 0.000 0.473 280 F N -0.615 119.056 119.950 -0.466 0.000 2.731 280 F HA 0.313 4.839 4.527 -0.002 0.000 0.298 280 F C 0.255 175.430 175.800 -1.042 0.000 1.106 280 F CA -1.541 55.872 58.000 -0.979 0.000 1.329 280 F CB -0.251 37.661 39.000 -1.813 0.000 1.100 280 F HN -0.068 nan 8.300 nan 0.000 0.592 281 W N 1.081 122.181 121.300 -0.333 0.000 2.202 281 W HA 0.418 5.078 4.660 -0.000 0.000 0.332 281 W C 0.320 176.793 176.519 -0.078 0.000 1.263 281 W CA -0.697 56.593 57.345 -0.092 0.000 1.223 281 W CB 0.248 29.717 29.460 0.015 0.000 1.128 281 W HN -0.295 nan 8.180 nan 0.000 0.573 282 I N 4.793 125.508 120.570 0.242 0.000 2.710 282 I HA -0.035 4.135 4.170 -0.001 0.000 0.286 282 I C -1.670 174.520 176.117 0.122 0.000 1.181 282 I CA -1.492 59.885 61.300 0.129 0.000 1.430 282 I CB 0.101 38.169 38.000 0.114 0.000 1.367 282 I HN -0.017 nan 8.210 nan 0.000 0.577 283 P HA -0.025 nan 4.420 nan 0.000 0.260 283 P C 0.732 178.050 177.300 0.029 0.000 1.172 283 P CA 0.930 64.052 63.100 0.036 0.000 0.760 283 P CB 0.443 32.151 31.700 0.014 0.000 0.773 284 G N 1.921 110.727 108.800 0.010 0.000 2.232 284 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.226 284 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.226 284 G C 0.007 174.891 174.900 -0.026 0.000 0.996 284 G CA -0.372 44.725 45.100 -0.005 0.000 0.626 284 G HN 0.514 nan 8.290 nan 0.000 0.509 285 E N 1.574 121.767 120.200 -0.012 0.000 2.227 285 E HA 0.509 4.859 4.350 -0.001 0.000 0.268 285 E C -2.594 173.743 176.600 -0.439 0.000 0.990 285 E CA -1.959 54.395 56.400 -0.078 0.000 0.856 285 E CB 1.796 31.596 29.700 0.166 0.000 1.159 285 E HN 0.241 nan 8.360 nan 0.000 0.401 286 P HA 0.086 nan 4.420 nan 0.000 0.276 286 P C 0.026 177.210 177.300 -0.192 0.000 1.235 286 P CA -0.166 62.603 63.100 -0.551 0.000 0.772 286 P CB 0.569 31.811 31.700 -0.763 0.000 0.871 287 N N 1.963 120.635 118.700 -0.047 0.000 2.220 287 N HA -0.069 4.670 4.740 -0.001 0.000 0.195 287 N C 0.293 175.820 175.510 0.028 0.000 1.123 287 N CA -0.206 52.837 53.050 -0.011 0.000 0.874 287 N CB -0.904 37.585 38.487 0.002 0.000 0.995 287 N HN 0.251 nan 8.380 nan 0.000 0.498 288 N N 0.498 119.241 118.700 0.073 0.000 2.642 288 N HA -0.208 4.531 4.740 -0.001 0.000 0.269 288 N C -0.818 174.721 175.510 0.048 0.000 1.073 288 N CA 0.713 53.815 53.050 0.086 0.000 0.748 288 N CB -1.333 37.206 38.487 0.088 0.000 0.894 288 N HN 0.608 nan 8.380 nan 0.000 0.548 289 A N 1.029 123.876 122.820 0.045 0.000 2.440 289 A HA 0.576 4.895 4.320 -0.001 0.000 0.251 289 A C 1.714 179.308 177.584 0.016 0.000 1.089 289 A CA 0.486 52.542 52.037 0.032 0.000 0.779 289 A CB 0.042 19.066 19.000 0.041 0.000 1.022 289 A HN 1.687 nan 8.150 nan 0.000 0.492 290 G N 1.977 110.785 108.800 0.014 0.000 2.168 290 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 290 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 290 G C 0.499 175.401 174.900 0.003 0.000 0.997 290 G CA 0.780 45.885 45.100 0.007 0.000 0.708 290 G HN 1.861 nan 8.290 nan 0.000 0.520 291 N N -0.352 118.355 118.700 0.012 0.000 2.707 291 N HA -0.222 4.518 4.740 -0.001 0.000 0.253 291 N C 0.246 175.762 175.510 0.009 0.000 0.998 291 N CA 1.543 54.614 53.050 0.035 0.000 0.751 291 N CB -1.203 37.308 38.487 0.040 0.000 0.920 291 N HN 0.940 nan 8.380 nan 0.000 0.539 292 N N -0.113 118.508 118.700 -0.132 0.000 2.453 292 N HA 0.035 4.774 4.740 -0.001 0.000 0.267 292 N C -1.429 173.748 175.510 -0.555 0.000 1.482 292 N CA -0.127 52.701 53.050 -0.370 0.000 0.841 292 N CB 0.392 38.796 38.487 -0.137 0.000 1.408 292 N HN 0.257 nan 8.380 nan 0.000 0.490 293 E N 0.952 120.850 120.200 -0.503 0.000 2.256 293 E HA 0.186 4.535 4.350 -0.001 0.000 0.243 293 E C -0.639 175.943 176.600 -0.031 0.000 0.925 293 E CA -0.506 55.796 56.400 -0.163 0.000 0.748 293 E CB 0.613 30.367 29.700 0.090 0.000 1.206 293 E HN 0.323 nan 8.360 nan 0.000 0.428 294 H N -0.119 118.971 119.070 0.033 0.000 2.672 294 H HA 0.249 4.804 4.556 -0.001 0.000 0.277 294 H C 0.026 175.222 175.328 -0.221 0.000 1.074 294 H CA -0.457 55.468 56.048 -0.204 0.000 1.173 294 H CB 0.266 29.859 29.762 -0.282 0.000 1.558 294 H HN 0.292 nan 8.280 nan 0.000 0.539 295 c N -0.095 118.582 118.600 0.128 0.000 2.971 295 c HA 0.840 5.409 4.570 -0.001 0.000 0.310 295 c C 0.939 175.285 174.090 0.426 0.000 1.285 295 c CA -0.799 55.505 56.329 -0.043 0.000 1.593 295 c CB 1.940 44.014 42.510 -0.726 0.000 2.076 295 c HN 0.579 nan 8.230 nan 0.000 0.472 296 G N 1.441 110.454 108.800 0.356 0.000 2.524 296 G HA2 0.694 4.654 3.960 -0.001 0.000 0.310 296 G HA3 0.694 4.654 3.960 -0.001 0.000 0.310 296 G C -1.364 173.781 174.900 0.407 0.000 1.279 296 G CA -0.371 44.877 45.100 0.246 0.000 0.974 296 G HN 0.899 nan 8.290 nan 0.000 0.484 297 N N -0.264 118.545 118.700 0.182 0.000 2.380 297 N HA 0.531 5.271 4.740 -0.001 0.000 0.290 297 N C -1.021 174.486 175.510 -0.005 0.000 1.236 297 N CA -1.047 52.039 53.050 0.061 0.000 0.780 297 N CB 1.520 39.785 38.487 -0.370 0.000 1.438 297 N HN 0.353 nan 8.380 nan 0.000 0.491 298 I N 0.718 121.314 120.570 0.044 0.000 2.337 298 I HA 0.159 4.329 4.170 -0.001 0.000 0.291 298 I C 1.247 177.380 176.117 0.026 0.000 1.046 298 I CA -0.096 61.281 61.300 0.128 0.000 1.324 298 I CB 0.954 39.061 38.000 0.179 0.000 1.409 298 I HN 0.766 nan 8.210 nan 0.000 0.494 299 K N 5.514 125.926 120.400 0.021 0.000 2.354 299 K HA 0.362 4.681 4.320 -0.001 0.000 0.210 299 K C 0.554 177.138 176.600 -0.025 0.000 1.184 299 K CA 0.029 56.285 56.287 -0.053 0.000 0.880 299 K CB 0.476 32.936 32.500 -0.067 0.000 1.328 299 K HN 0.605 nan 8.250 nan 0.000 0.466 300 A N 2.688 125.492 122.820 -0.026 0.000 2.301 300 A HA 0.407 4.726 4.320 -0.001 0.000 0.298 300 A C -2.479 175.017 177.584 -0.147 0.000 1.185 300 A CA -1.592 50.402 52.037 -0.073 0.000 0.830 300 A CB 0.394 19.344 19.000 -0.082 0.000 1.112 300 A HN 0.194 nan 8.150 nan 0.000 0.508 301 P HA 0.198 nan 4.420 nan 0.000 0.244 301 P C -0.482 176.414 177.300 -0.673 0.000 1.769 301 P CA 0.484 63.449 63.100 -0.226 0.000 1.102 301 P CB 0.179 31.890 31.700 0.018 0.000 1.937 302 S N 1.139 116.182 115.700 -1.095 0.000 2.596 302 S HA 0.336 4.806 4.470 -0.001 0.000 0.270 302 S C 0.801 174.864 174.600 -0.894 0.000 1.155 302 S CA -0.705 56.953 58.200 -0.904 0.000 0.827 302 S CB 0.773 63.751 63.200 -0.371 0.000 1.130 302 S HN 0.099 nan 8.310 nan 0.000 0.467 303 L N 1.443 122.428 121.223 -0.396 0.000 2.127 303 L HA -0.031 4.309 4.340 -0.001 0.000 0.211 303 L C 0.835 177.649 176.870 -0.093 0.000 1.089 303 L CA 1.220 56.022 54.840 -0.063 0.000 0.757 303 L CB -0.191 41.929 42.059 0.101 0.000 0.899 303 L HN 0.676 nan 8.230 nan 0.000 0.434 304 Q N -0.616 119.098 119.800 -0.143 0.000 2.553 304 Q HA 0.254 4.593 4.340 -0.001 0.000 0.221 304 Q C 0.588 176.502 176.000 -0.144 0.000 1.219 304 Q CA 0.055 55.784 55.803 -0.124 0.000 0.955 304 Q CB 1.001 29.698 28.738 -0.067 0.000 1.399 304 Q HN 0.267 nan 8.270 nan 0.000 0.551 305 A N 1.980 124.688 122.820 -0.187 0.000 2.127 305 A HA 0.125 4.444 4.320 -0.001 0.000 0.204 305 A C -0.272 177.386 177.584 0.124 0.000 1.243 305 A CA -0.224 51.768 52.037 -0.074 0.000 0.887 305 A CB 0.477 19.450 19.000 -0.044 0.000 0.933 305 A HN 0.524 nan 8.150 nan 0.000 0.479 306 W N 0.739 122.001 121.300 -0.064 0.000 2.218 306 W HA 0.583 5.242 4.660 -0.002 0.000 0.326 306 W C 0.070 176.645 176.519 0.093 0.000 1.276 306 W CA -1.004 56.268 57.345 -0.121 0.000 1.210 306 W CB -0.115 29.002 29.460 -0.571 0.000 1.143 306 W HN 0.307 nan 8.180 nan 0.000 0.563 307 N N 1.808 120.692 118.700 0.306 0.000 2.225 307 N HA 0.185 4.924 4.740 -0.001 0.000 0.298 307 N C -1.471 174.223 175.510 0.306 0.000 1.076 307 N CA -0.549 52.681 53.050 0.302 0.000 0.792 307 N CB 1.360 39.924 38.487 0.129 0.000 1.498 307 N HN 0.320 nan 8.380 nan 0.000 0.474 308 D N 1.530 122.135 120.400 0.342 0.000 2.264 308 D HA 0.566 5.205 4.640 -0.001 0.000 0.250 308 D C -0.832 175.639 176.300 0.286 0.000 1.113 308 D CA -0.521 53.681 54.000 0.337 0.000 0.871 308 D CB 1.377 42.421 40.800 0.408 0.000 1.167 308 D HN 0.545 nan 8.370 nan 0.000 0.447 309 A N 2.786 125.823 122.820 0.362 0.000 2.527 309 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 309 A C -2.903 174.920 177.584 0.398 0.000 1.117 309 A CA -1.773 50.475 52.037 0.351 0.000 0.723 309 A CB 1.371 20.584 19.000 0.355 0.000 1.313 309 A HN 0.416 nan 8.150 nan 0.000 0.411 310 P HA 0.203 nan 4.420 nan 0.000 0.267 310 P C 0.516 178.030 177.300 0.356 0.000 1.205 310 P CA -0.197 63.023 63.100 0.201 0.000 0.765 310 P CB 0.386 32.169 31.700 0.137 0.000 0.828 311 c N 1.443 120.133 118.600 0.149 0.000 2.409 311 c HA -0.097 4.472 4.570 -0.001 0.000 0.284 311 c C 1.699 175.899 174.090 0.183 0.000 1.354 311 c CA 0.991 57.352 56.329 0.053 0.000 1.787 311 c CB -1.279 41.182 42.510 -0.082 0.000 1.900 311 c HN 0.605 nan 8.230 nan 0.000 0.520 312 D N 0.370 120.886 120.400 0.193 0.000 2.340 312 D HA 0.035 4.674 4.640 -0.001 0.000 0.220 312 D C 0.715 177.136 176.300 0.202 0.000 1.039 312 D CA 0.447 54.551 54.000 0.173 0.000 0.866 312 D CB -0.050 40.811 40.800 0.101 0.000 0.913 312 D HN 0.574 nan 8.370 nan 0.000 0.523 313 K N 1.181 121.761 120.400 0.300 0.000 2.295 313 K HA 0.151 4.470 4.320 -0.001 0.000 0.270 313 K C 0.531 177.211 176.600 0.133 0.000 1.011 313 K CA 0.052 56.409 56.287 0.117 0.000 0.953 313 K CB 0.845 33.363 32.500 0.029 0.000 0.956 313 K HN 0.010 nan 8.250 nan 0.000 0.477 314 T N -0.012 114.425 114.554 -0.196 0.000 2.799 314 T HA 0.592 4.941 4.350 -0.001 0.000 0.286 314 T C -0.434 173.971 174.700 -0.492 0.000 0.973 314 T CA -0.635 61.413 62.100 -0.087 0.000 1.035 314 T CB 0.105 68.950 68.868 -0.038 0.000 0.932 314 T HN 0.271 nan 8.240 nan 0.000 0.469 315 F N 0.609 120.602 119.950 0.070 0.000 2.626 315 F HA 0.525 5.052 4.527 -0.001 0.000 0.311 315 F C 0.087 175.880 175.800 -0.013 0.000 1.088 315 F CA -1.609 56.272 58.000 -0.197 0.000 0.949 315 F CB 1.458 40.045 39.000 -0.688 0.000 1.322 315 F HN 0.500 nan 8.300 nan 0.000 0.461 316 L N 1.666 122.901 121.223 0.019 0.000 2.472 316 L HA 0.215 4.554 4.340 -0.001 0.000 0.273 316 L C -0.545 176.437 176.870 0.187 0.000 1.254 316 L CA 0.275 55.051 54.840 -0.106 0.000 0.823 316 L CB 0.060 41.740 42.059 -0.630 0.000 1.096 316 L HN 0.624 nan 8.230 nan 0.000 0.521 317 F N -0.944 119.155 119.950 0.248 0.000 2.662 317 F HA 0.735 5.261 4.527 -0.002 0.000 0.312 317 F C -1.086 174.825 175.800 0.185 0.000 1.113 317 F CA -1.243 56.947 58.000 0.316 0.000 0.951 317 F CB 1.151 40.309 39.000 0.262 0.000 1.344 317 F HN 0.051 nan 8.300 nan 0.000 0.462 318 I N 2.428 123.147 120.570 0.247 0.000 2.410 318 I HA 0.405 4.574 4.170 -0.001 0.000 0.286 318 I C -0.904 175.294 176.117 0.136 0.000 1.009 318 I CA -0.574 60.651 61.300 -0.126 0.000 1.111 318 I CB 1.504 39.208 38.000 -0.492 0.000 1.262 318 I HN 0.707 nan 8.210 nan 0.000 0.443 319 c N 4.914 123.630 118.600 0.193 0.000 2.398 319 c HA 0.480 5.050 4.570 -0.001 0.000 0.364 319 c C 0.330 174.571 174.090 0.252 0.000 1.219 319 c CA -0.592 55.902 56.329 0.275 0.000 2.312 319 c CB 0.950 43.684 42.510 0.373 0.000 2.428 319 c HN 0.687 nan 8.230 nan 0.000 0.564 320 K N 1.914 122.450 120.400 0.228 0.000 2.471 320 K HA 0.567 4.886 4.320 -0.001 0.000 0.252 320 K C -1.013 175.657 176.600 0.117 0.000 0.938 320 K CA -0.407 55.888 56.287 0.013 0.000 0.796 320 K CB 1.060 33.484 32.500 -0.126 0.000 1.161 320 K HN 0.833 nan 8.250 nan 0.000 0.425 321 R N 5.181 125.748 120.500 0.111 0.000 2.532 321 R HA 0.437 4.777 4.340 -0.001 0.000 0.297 321 R C -2.631 173.703 176.300 0.057 0.000 0.984 321 R CA -1.887 54.246 56.100 0.056 0.000 0.884 321 R CB 1.710 31.954 30.300 -0.094 0.000 1.182 321 R HN 0.418 nan 8.270 nan 0.000 0.442 322 P HA -0.028 nan 4.420 nan 0.000 0.271 322 P C -1.449 175.948 177.300 0.162 0.000 1.218 322 P CA -0.114 63.025 63.100 0.065 0.000 0.780 322 P CB 0.507 32.223 31.700 0.027 0.000 0.901 323 Y N 2.789 123.139 120.300 0.085 0.000 2.336 323 Y HA 0.319 4.866 4.550 -0.005 0.000 0.335 323 Y C -0.603 175.329 175.900 0.054 0.000 1.046 323 Y CA -0.443 57.732 58.100 0.126 0.000 1.198 323 Y CB 0.691 39.244 38.460 0.154 0.000 1.182 323 Y HN 0.045 nan 8.280 nan 0.000 0.502 324 V N 9.229 128.813 119.914 -0.549 0.000 2.293 324 V HA 0.321 4.441 4.120 -0.001 0.000 0.275 324 V C -1.786 173.854 176.094 -0.757 0.000 1.021 324 V CA -1.584 60.422 62.300 -0.490 0.000 0.815 324 V CB 0.229 31.906 31.823 -0.244 0.000 1.025 324 V HN 0.776 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 62.856 63.100 -0.407 0.000 0.800 325 P CB 0.000 31.656 31.700 -0.074 0.000 0.726