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 3p5g_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 0.000 175.044 174.900 0.240 0.000 0.946 198 G CA 0.000 45.212 45.100 0.186 0.000 0.502 199 W N 2.353 123.824 121.300 0.286 0.000 2.210 199 W HA 0.565 5.225 4.660 0.000 0.000 0.330 199 W C 0.601 177.434 176.519 0.523 0.000 1.334 199 W CA 0.044 57.637 57.345 0.414 0.000 1.227 199 W CB 0.679 30.308 29.460 0.281 0.000 1.178 199 W HN -0.146 nan 8.180 nan 0.000 0.560 200 K N 2.884 123.771 120.400 0.811 0.000 2.182 200 K HA 0.315 4.634 4.320 -0.001 0.000 0.262 200 K C -1.241 175.804 176.600 0.742 0.000 0.957 200 K CA -1.135 55.565 56.287 0.688 0.000 0.842 200 K CB 1.530 34.363 32.500 0.556 0.000 1.099 200 K HN 0.335 nan 8.250 nan 0.000 0.438 201 Y N 2.865 123.341 120.300 0.294 0.000 2.320 201 Y HA 0.463 5.011 4.550 -0.003 0.000 0.334 201 Y C -1.388 174.467 175.900 -0.075 0.000 1.055 201 Y CA -1.031 57.000 58.100 -0.114 0.000 1.143 201 Y CB 0.659 38.874 38.460 -0.408 0.000 1.193 201 Y HN 0.552 nan 8.280 nan 0.000 0.477 202 F N 6.262 125.609 119.950 -1.005 0.000 2.689 202 F HA 0.328 4.856 4.527 0.002 0.000 0.332 202 F C -0.635 174.663 175.800 -0.836 0.000 1.209 202 F CA -1.301 56.102 58.000 -0.995 0.000 1.028 202 F CB 0.969 39.044 39.000 -1.542 0.000 1.291 202 F HN 0.617 nan 8.300 nan 0.000 0.500 203 K N 4.994 124.604 120.400 -1.315 0.000 3.490 203 K HA -0.186 4.133 4.320 -0.001 0.000 0.273 203 K C 0.886 177.163 176.600 -0.539 0.000 0.916 203 K CA 1.046 56.796 56.287 -0.895 0.000 0.718 203 K CB -1.516 30.372 32.500 -1.019 0.000 1.477 203 K HN 1.485 nan 8.250 nan 0.000 0.452 204 G N -0.538 107.943 108.800 -0.531 0.000 2.176 204 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.253 204 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.253 204 G C -0.166 174.692 174.900 -0.070 0.000 0.979 204 G CA 0.268 45.307 45.100 -0.102 0.000 0.641 204 G HN 0.483 nan 8.290 nan 0.000 0.530 205 N N -0.684 117.841 118.700 -0.291 0.000 2.265 205 N HA 0.682 5.421 4.740 -0.001 0.000 0.300 205 N C -1.240 174.146 175.510 -0.208 0.000 1.148 205 N CA -0.437 52.506 53.050 -0.179 0.000 0.772 205 N CB 1.426 39.749 38.487 -0.274 0.000 1.434 205 N HN -0.011 nan 8.380 nan 0.000 0.481 206 F N 1.138 121.128 119.950 0.067 0.000 2.422 206 F HA 0.444 4.970 4.527 -0.002 0.000 0.333 206 F C -0.280 175.727 175.800 0.344 0.000 1.095 206 F CA -0.289 57.914 58.000 0.338 0.000 1.038 206 F CB 0.880 40.073 39.000 0.323 0.000 1.156 206 F HN 0.311 nan 8.300 nan 0.000 0.483 207 Y N 1.713 122.542 120.300 0.882 0.000 2.391 207 Y HA 0.360 4.908 4.550 -0.002 0.000 0.341 207 Y C -1.192 174.930 175.900 0.371 0.000 0.965 207 Y CA -1.147 57.313 58.100 0.600 0.000 1.067 207 Y CB 1.615 40.394 38.460 0.531 0.000 1.199 207 Y HN 0.467 nan 8.280 nan 0.000 0.450 208 Y N 3.929 124.112 120.300 -0.194 0.000 2.334 208 Y HA 0.526 5.074 4.550 -0.002 0.000 0.336 208 Y C -1.613 174.051 175.900 -0.393 0.000 0.960 208 Y CA -1.614 56.104 58.100 -0.636 0.000 1.164 208 Y CB 0.445 38.027 38.460 -1.463 0.000 1.155 208 Y HN 0.531 nan 8.280 nan 0.000 0.478 209 F N 5.187 124.713 119.950 -0.707 0.000 2.371 209 F HA 0.268 4.793 4.527 -0.002 0.000 0.363 209 F C 0.830 176.141 175.800 -0.815 0.000 1.122 209 F CA -0.636 56.996 58.000 -0.612 0.000 1.129 209 F CB 0.896 39.583 39.000 -0.522 0.000 1.173 209 F HN 0.551 nan 8.300 nan 0.000 0.489 210 S N 4.031 119.335 115.700 -0.660 0.000 2.584 210 S HA 0.268 4.738 4.470 -0.001 0.000 0.270 210 S C 0.604 174.961 174.600 -0.406 0.000 1.346 210 S CA -0.578 57.135 58.200 -0.812 0.000 1.018 210 S CB 0.898 63.154 63.200 -1.572 0.000 0.899 210 S HN 0.724 nan 8.310 nan 0.000 0.542 211 L N 0.440 121.479 121.223 -0.306 0.000 2.638 211 L HA 0.391 4.730 4.340 -0.001 0.000 0.232 211 L C -0.287 176.515 176.870 -0.114 0.000 1.099 211 L CA -0.020 54.723 54.840 -0.161 0.000 0.883 211 L CB 0.109 42.105 42.059 -0.104 0.000 1.136 211 L HN 0.522 nan 8.230 nan 0.000 0.492 212 I N 1.418 121.917 120.570 -0.118 0.000 2.474 212 I HA 0.401 4.570 4.170 -0.001 0.000 0.294 212 I C -2.374 173.772 176.117 0.048 0.000 1.005 212 I CA -2.624 58.659 61.300 -0.028 0.000 1.113 212 I CB 1.849 39.852 38.000 0.006 0.000 1.289 212 I HN -0.226 nan 8.210 nan 0.000 0.436 213 P HA 0.470 nan 4.420 nan 0.000 0.284 213 P C -1.073 176.357 177.300 0.217 0.000 1.258 213 P CA -0.587 62.608 63.100 0.157 0.000 0.824 213 P CB 1.712 33.438 31.700 0.044 0.000 1.038 214 K N -0.287 120.311 120.400 0.331 0.000 2.533 214 K HA 0.421 4.741 4.320 -0.001 0.000 0.272 214 K C -0.001 176.809 176.600 0.350 0.000 0.985 214 K CA -0.709 55.711 56.287 0.221 0.000 0.876 214 K CB 1.603 34.124 32.500 0.036 0.000 1.452 214 K HN 0.463 nan 8.250 nan 0.000 0.439 215 T N -2.283 112.414 114.554 0.239 0.000 2.795 215 T HA -0.042 4.308 4.350 -0.001 0.000 0.314 215 T C 0.965 175.699 174.700 0.057 0.000 1.069 215 T CA -0.175 62.101 62.100 0.294 0.000 1.071 215 T CB 0.428 69.411 68.868 0.192 0.000 0.988 215 T HN 0.786 nan 8.240 nan 0.000 0.543 216 W N 0.765 121.779 121.300 -0.476 0.000 2.335 216 W HA -0.172 4.487 4.660 -0.001 0.000 0.311 216 W C 2.140 178.432 176.519 -0.379 0.000 1.213 216 W CA 1.291 58.051 57.345 -0.975 0.000 1.274 216 W CB -0.493 28.213 29.460 -1.256 0.000 1.148 216 W HN 0.843 nan 8.180 nan 0.000 0.498 217 Y N 0.577 120.905 120.300 0.047 0.000 2.263 217 Y HA -0.099 4.450 4.550 -0.001 0.000 0.292 217 Y C 2.556 178.363 175.900 -0.156 0.000 1.130 217 Y CA 2.123 60.223 58.100 -0.001 0.000 1.179 217 Y CB -0.752 37.803 38.460 0.159 0.000 0.998 217 Y HN -0.176 nan 8.280 nan 0.000 0.532 218 S N 0.124 115.706 115.700 -0.197 0.000 2.402 218 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 218 S C 2.251 176.601 174.600 -0.416 0.000 1.021 218 S CA 0.878 58.922 58.200 -0.260 0.000 0.974 218 S CB -0.629 62.526 63.200 -0.075 0.000 0.800 218 S HN 0.614 nan 8.310 nan 0.000 0.484 219 A N 1.646 124.120 122.820 -0.576 0.000 1.877 219 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 219 A C 2.028 179.132 177.584 -0.801 0.000 1.186 219 A CA 1.949 53.349 52.037 -1.061 0.000 0.620 219 A CB -0.747 17.613 19.000 -1.067 0.000 0.822 219 A HN 0.477 nan 8.150 nan 0.000 0.443 220 E N 0.125 119.856 120.200 -0.783 0.000 2.085 220 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 220 E C 2.104 178.432 176.600 -0.452 0.000 0.994 220 E CA 2.025 58.048 56.400 -0.629 0.000 0.801 220 E CB -0.421 28.809 29.700 -0.783 0.000 0.743 220 E HN 0.691 nan 8.360 nan 0.000 0.453 221 Q N -1.007 118.443 119.800 -0.584 0.000 2.096 221 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 221 Q C 2.099 177.961 176.000 -0.230 0.000 0.982 221 Q CA 1.635 57.187 55.803 -0.418 0.000 0.850 221 Q CB -0.338 28.121 28.738 -0.465 0.000 0.901 221 Q HN 0.419 nan 8.270 nan 0.000 0.422 222 F N 0.407 120.157 119.950 -0.333 0.000 2.102 222 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 222 F C 2.256 177.976 175.800 -0.134 0.000 1.105 222 F CA 1.345 59.225 58.000 -0.200 0.000 1.239 222 F CB -0.319 38.570 39.000 -0.184 0.000 0.991 222 F HN 0.095 nan 8.300 nan 0.000 0.474 223 c N -0.335 118.305 118.600 0.067 0.000 2.413 223 c HA -0.175 4.394 4.570 -0.001 0.000 0.276 223 c C 2.814 176.821 174.090 -0.138 0.000 1.236 223 c CA 1.117 57.476 56.329 0.051 0.000 1.735 223 c CB -1.289 41.267 42.510 0.077 0.000 2.031 223 c HN 0.425 nan 8.230 nan 0.000 0.474 224 V N 1.904 121.691 119.914 -0.212 0.000 2.490 224 V HA -0.176 3.943 4.120 -0.001 0.000 0.250 224 V C 2.566 178.525 176.094 -0.226 0.000 1.061 224 V CA 2.413 64.561 62.300 -0.253 0.000 1.064 224 V CB -0.838 30.861 31.823 -0.208 0.000 0.670 224 V HN 0.789 nan 8.190 nan 0.000 0.461 225 S N 0.039 115.585 115.700 -0.257 0.000 2.515 225 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 225 S C 1.468 175.894 174.600 -0.291 0.000 0.987 225 S CA 0.525 58.564 58.200 -0.268 0.000 0.936 225 S CB -0.149 62.863 63.200 -0.313 0.000 0.766 225 S HN 0.533 nan 8.310 nan 0.000 0.528 226 R N 1.337 121.665 120.500 -0.287 0.000 2.652 226 R HA 0.295 4.634 4.340 -0.001 0.000 0.372 226 R C -0.016 176.191 176.300 -0.155 0.000 1.104 226 R CA 0.065 56.046 56.100 -0.198 0.000 1.072 226 R CB -1.148 29.090 30.300 -0.103 0.000 1.367 226 R HN 0.473 nan 8.270 nan 0.000 0.577 227 N N 1.062 119.656 118.700 -0.177 0.000 2.740 227 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 227 N C -0.931 174.479 175.510 -0.167 0.000 1.062 227 N CA 0.982 53.926 53.050 -0.177 0.000 0.704 227 N CB -0.721 37.662 38.487 -0.173 0.000 0.968 227 N HN 0.525 nan 8.380 nan 0.000 0.547 228 S N -2.000 113.600 115.700 -0.167 0.000 2.819 228 S HA 0.717 5.187 4.470 -0.001 0.000 0.299 228 S C -0.956 173.487 174.600 -0.262 0.000 1.192 228 S CA -0.930 57.217 58.200 -0.088 0.000 0.847 228 S CB 2.414 65.728 63.200 0.190 0.000 1.224 228 S HN 0.219 nan 8.310 nan 0.000 0.537 229 H N -0.666 118.453 119.070 0.082 0.000 2.980 229 H HA 0.463 5.018 4.556 -0.002 0.000 0.367 229 H C -0.832 174.537 175.328 0.067 0.000 1.206 229 H CA -0.683 55.393 56.048 0.046 0.000 1.126 229 H CB 1.375 31.171 29.762 0.057 0.000 1.838 229 H HN 0.559 nan 8.280 nan 0.000 0.552 230 L N 1.374 122.688 121.223 0.152 0.000 2.559 230 L HA -0.048 4.291 4.340 -0.001 0.000 0.282 230 L C 1.236 178.219 176.870 0.189 0.000 1.232 230 L CA 0.643 55.556 54.840 0.122 0.000 0.885 230 L CB 0.224 42.252 42.059 -0.051 0.000 1.131 230 L HN 0.507 nan 8.230 nan 0.000 0.498 231 T N 2.429 117.085 114.554 0.170 0.000 2.916 231 T HA 0.142 4.491 4.350 -0.001 0.000 0.303 231 T C 0.412 175.114 174.700 0.004 0.000 1.025 231 T CA -0.647 61.523 62.100 0.117 0.000 1.142 231 T CB 0.334 69.307 68.868 0.175 0.000 0.947 231 T HN 0.750 nan 8.240 nan 0.000 0.544 232 S N 3.148 118.708 115.700 -0.234 0.000 2.669 232 S HA 0.673 5.142 4.470 -0.001 0.000 0.270 232 S C -0.560 173.586 174.600 -0.757 0.000 1.225 232 S CA -0.863 56.752 58.200 -0.976 0.000 0.991 232 S CB 1.311 63.924 63.200 -0.978 0.000 0.987 232 S HN 0.563 nan 8.310 nan 0.000 0.552 233 V N 1.365 120.643 119.914 -1.060 0.000 2.524 233 V HA 0.502 4.621 4.120 -0.001 0.000 0.297 233 V C 0.422 176.453 176.094 -0.105 0.000 1.035 233 V CA -0.275 61.855 62.300 -0.282 0.000 0.867 233 V CB 1.323 33.193 31.823 0.077 0.000 1.004 233 V HN 1.185 nan 8.190 nan 0.000 0.426 234 T N -1.183 113.352 114.554 -0.032 0.000 3.111 234 T HA 0.370 4.719 4.350 -0.001 0.000 0.284 234 T C 0.293 175.089 174.700 0.161 0.000 0.983 234 T CA 0.324 62.472 62.100 0.081 0.000 0.900 234 T CB 0.257 69.130 68.868 0.008 0.000 1.132 234 T HN 0.899 nan 8.240 nan 0.000 0.531 235 S N -0.700 115.094 115.700 0.157 0.000 2.565 235 S HA 0.478 4.947 4.470 -0.001 0.000 0.269 235 S C 0.358 175.090 174.600 0.220 0.000 1.153 235 S CA -0.742 57.588 58.200 0.216 0.000 0.835 235 S CB 1.893 65.183 63.200 0.150 0.000 1.122 235 S HN 0.042 nan 8.310 nan 0.000 0.462 236 E N 1.063 121.460 120.200 0.328 0.000 2.085 236 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 236 E C 2.010 178.693 176.600 0.138 0.000 0.994 236 E CA 1.859 58.441 56.400 0.304 0.000 0.801 236 E CB -0.152 29.696 29.700 0.248 0.000 0.743 236 E HN 0.763 nan 8.360 nan 0.000 0.453 237 S N -0.016 115.770 115.700 0.143 0.000 2.402 237 S HA -0.196 4.273 4.470 -0.001 0.000 0.229 237 S C 1.960 176.613 174.600 0.088 0.000 1.021 237 S CA 1.314 59.607 58.200 0.155 0.000 0.974 237 S CB -0.090 63.260 63.200 0.249 0.000 0.800 237 S HN 0.325 nan 8.310 nan 0.000 0.484 238 E N 0.788 121.051 120.200 0.106 0.000 2.072 238 E HA -0.190 4.159 4.350 -0.001 0.000 0.190 238 E C 2.277 178.789 176.600 -0.146 0.000 0.982 238 E CA 1.012 57.400 56.400 -0.020 0.000 0.803 238 E CB -0.244 29.531 29.700 0.125 0.000 0.755 238 E HN 0.623 nan 8.360 nan 0.000 0.453 239 Q N 1.258 120.953 119.800 -0.175 0.000 2.061 239 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 239 Q C 1.905 177.851 176.000 -0.089 0.000 0.984 239 Q CA 2.283 57.965 55.803 -0.201 0.000 0.846 239 Q CB -0.160 28.279 28.738 -0.499 0.000 0.902 239 Q HN 0.360 nan 8.270 nan 0.000 0.421 240 E N -1.100 119.029 120.200 -0.118 0.000 2.051 240 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 240 E C 1.750 178.018 176.600 -0.554 0.000 0.991 240 E CA 1.232 57.429 56.400 -0.338 0.000 0.799 240 E CB -0.391 29.210 29.700 -0.164 0.000 0.748 240 E HN 0.488 nan 8.360 nan 0.000 0.449 241 F N 1.320 120.896 119.950 -0.624 0.000 2.091 241 F HA -0.222 4.306 4.527 0.001 0.000 0.299 241 F C 1.824 177.279 175.800 -0.576 0.000 1.103 241 F CA 1.573 59.111 58.000 -0.769 0.000 1.228 241 F CB -0.291 37.830 39.000 -1.465 0.000 0.984 241 F HN 0.017 nan 8.300 nan 0.000 0.477 242 L N -0.554 120.319 121.223 -0.583 0.000 2.005 242 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 242 L C 2.651 179.353 176.870 -0.280 0.000 1.072 242 L CA 1.855 56.439 54.840 -0.426 0.000 0.744 242 L CB -1.327 40.631 42.059 -0.169 0.000 0.895 242 L HN 0.441 nan 8.230 nan 0.000 0.433 243 Y N 0.143 120.321 120.300 -0.204 0.000 2.263 243 Y HA -0.096 4.454 4.550 -0.001 0.000 0.292 243 Y C 2.272 178.067 175.900 -0.175 0.000 1.130 243 Y CA 0.694 58.716 58.100 -0.130 0.000 1.179 243 Y CB -0.740 37.677 38.460 -0.072 0.000 0.998 243 Y HN -0.057 nan 8.280 nan 0.000 0.532 244 K N 0.143 120.098 120.400 -0.742 0.000 2.057 244 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 244 K C 1.972 178.309 176.600 -0.439 0.000 1.049 244 K CA 1.950 57.914 56.287 -0.539 0.000 0.931 244 K CB -0.410 31.725 32.500 -0.608 0.000 0.714 244 K HN 0.361 nan 8.250 nan 0.000 0.440 245 T N 1.112 115.278 114.554 -0.648 0.000 2.867 245 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 245 T C 1.926 176.214 174.700 -0.686 0.000 1.057 245 T CA 1.129 62.732 62.100 -0.827 0.000 1.136 245 T CB -0.133 67.885 68.868 -1.416 0.000 0.874 245 T HN 0.296 nan 8.240 nan 0.000 0.466 246 A N 0.894 123.490 122.820 -0.373 0.000 2.067 246 A HA 0.361 4.680 4.320 -0.001 0.000 0.219 246 A C 2.075 179.693 177.584 0.057 0.000 1.158 246 A CA 1.115 53.111 52.037 -0.069 0.000 0.661 246 A CB -1.166 17.909 19.000 0.125 0.000 0.801 246 A HN 0.755 nan 8.150 nan 0.000 0.452 247 G N -1.965 106.806 108.800 -0.047 0.000 2.305 247 G HA2 0.116 4.075 3.960 -0.001 0.000 0.287 247 G HA3 0.116 4.075 3.960 -0.001 0.000 0.287 247 G C 1.465 176.382 174.900 0.029 0.000 1.036 247 G CA 1.018 46.101 45.100 -0.027 0.000 0.887 247 G HN 2.105 nan 8.290 nan 0.000 0.505 248 G N -2.237 106.604 108.800 0.068 0.000 2.176 248 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.253 248 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.253 248 G C 0.425 175.353 174.900 0.048 0.000 0.979 248 G CA 0.531 45.663 45.100 0.052 0.000 0.641 248 G HN 1.284 nan 8.290 nan 0.000 0.530 249 L N 0.618 121.893 121.223 0.087 0.000 2.375 249 L HA 0.639 4.978 4.340 -0.001 0.000 0.268 249 L C 0.909 177.781 176.870 0.003 0.000 1.058 249 L CA -1.192 53.650 54.840 0.004 0.000 0.803 249 L CB 1.317 43.328 42.059 -0.079 0.000 1.212 249 L HN 0.011 nan 8.230 nan 0.000 0.451 250 I N 1.324 121.802 120.570 -0.153 0.000 2.371 250 I HA 0.218 4.387 4.170 -0.001 0.000 0.290 250 I C -1.042 174.854 176.117 -0.369 0.000 1.028 250 I CA -0.113 61.059 61.300 -0.214 0.000 1.345 250 I CB 0.446 38.256 38.000 -0.317 0.000 1.407 250 I HN 0.356 nan 8.210 nan 0.000 0.501 251 Y N 3.811 124.003 120.300 -0.180 0.000 2.391 251 Y HA 0.285 4.835 4.550 -0.001 0.000 0.341 251 Y C -0.460 175.414 175.900 -0.044 0.000 0.965 251 Y CA -0.769 57.284 58.100 -0.078 0.000 1.067 251 Y CB 1.324 39.772 38.460 -0.019 0.000 1.199 251 Y HN 0.497 nan 8.280 nan 0.000 0.450 252 W N 5.810 127.245 121.300 0.226 0.000 2.314 252 W HA 0.282 4.941 4.660 -0.002 0.000 0.339 252 W C 0.323 176.972 176.519 0.218 0.000 1.293 252 W CA -0.200 57.295 57.345 0.250 0.000 1.288 252 W CB 0.321 29.976 29.460 0.324 0.000 1.186 252 W HN 0.384 nan 8.180 nan 0.000 0.566 253 I N -0.265 120.619 120.570 0.524 0.000 3.436 253 I HA 0.748 4.917 4.170 -0.001 0.000 0.300 253 I C 1.164 177.589 176.117 0.513 0.000 1.131 253 I CA -1.244 60.274 61.300 0.363 0.000 1.001 253 I CB 1.165 39.281 38.000 0.194 0.000 1.305 253 I HN 0.464 nan 8.210 nan 0.000 0.494 254 G N 1.770 110.878 108.800 0.513 0.000 3.155 254 G HA2 0.236 4.195 3.960 -0.001 0.000 0.213 254 G HA3 0.236 4.195 3.960 -0.001 0.000 0.213 254 G C 0.378 175.718 174.900 0.734 0.000 1.196 254 G CA -0.230 45.266 45.100 0.660 0.000 0.846 254 G HN 0.366 nan 8.290 nan 0.000 0.516 255 L N 1.006 122.492 121.223 0.438 0.000 2.410 255 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 255 L C 0.496 177.450 176.870 0.139 0.000 1.144 255 L CA 0.112 54.952 54.840 0.001 0.000 0.863 255 L CB 1.333 43.173 42.059 -0.364 0.000 1.140 255 L HN 0.031 nan 8.230 nan 0.000 0.463 256 T N 2.857 117.445 114.554 0.057 0.000 2.853 256 T HA 0.321 4.670 4.350 -0.001 0.000 0.311 256 T C -0.887 173.578 174.700 -0.391 0.000 1.307 256 T CA -0.849 61.091 62.100 -0.267 0.000 1.019 256 T CB 1.384 69.831 68.868 -0.702 0.000 1.264 256 T HN 0.442 nan 8.240 nan 0.000 0.497 257 K N 1.353 121.352 120.400 -0.668 0.000 2.185 257 K HA 0.737 5.056 4.320 -0.001 0.000 0.271 257 K C -0.587 175.749 176.600 -0.441 0.000 1.013 257 K CA -0.592 55.252 56.287 -0.738 0.000 0.943 257 K CB 1.281 33.261 32.500 -0.866 0.000 0.998 257 K HN 0.641 nan 8.250 nan 0.000 0.468 258 A N 1.278 123.879 122.820 -0.365 0.000 2.549 258 A HA 0.773 5.092 4.320 -0.001 0.000 0.297 258 A C -0.409 177.057 177.584 -0.197 0.000 1.061 258 A CA -0.109 51.791 52.037 -0.228 0.000 0.690 258 A CB 1.614 20.529 19.000 -0.142 0.000 1.287 258 A HN 0.817 nan 8.150 nan 0.000 0.402 259 G N 0.194 108.902 108.800 -0.153 0.000 2.758 259 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 259 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 259 G C 0.559 175.371 174.900 -0.147 0.000 1.389 259 G CA 0.080 45.106 45.100 -0.124 0.000 0.845 259 G HN 1.072 nan 8.290 nan 0.000 0.572 260 M N 0.349 119.881 119.600 -0.114 0.000 2.213 260 M HA -0.064 4.415 4.480 -0.001 0.000 0.263 260 M C 2.248 178.471 176.300 -0.128 0.000 1.062 260 M CA 1.956 57.187 55.300 -0.115 0.000 1.105 260 M CB -0.258 32.293 32.600 -0.081 0.000 1.385 260 M HN 0.645 nan 8.290 nan 0.000 0.417 261 E N -0.168 119.960 120.200 -0.120 0.000 2.347 261 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 261 E C 1.368 177.864 176.600 -0.173 0.000 1.008 261 E CA 0.910 57.240 56.400 -0.116 0.000 0.852 261 E CB -0.376 29.275 29.700 -0.081 0.000 0.783 261 E HN 0.616 nan 8.360 nan 0.000 0.505 262 G N 2.602 111.257 108.800 -0.242 0.000 2.198 262 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 262 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 262 G C -0.459 174.173 174.900 -0.446 0.000 1.042 262 G CA 0.216 45.092 45.100 -0.373 0.000 0.791 262 G HN 0.158 nan 8.290 nan 0.000 0.502 263 D N -0.551 119.659 120.400 -0.316 0.000 2.414 263 D HA 0.239 4.879 4.640 -0.001 0.000 0.242 263 D C 0.925 176.949 176.300 -0.460 0.000 1.129 263 D CA 0.193 54.033 54.000 -0.266 0.000 0.885 263 D CB 0.493 41.229 40.800 -0.106 0.000 1.198 263 D HN 0.343 nan 8.370 nan 0.000 0.437 264 W N 1.105 122.155 121.300 -0.417 0.000 2.150 264 W HA 0.201 4.860 4.660 -0.002 0.000 0.341 264 W C 1.032 177.005 176.519 -0.910 0.000 1.276 264 W CA -0.017 56.875 57.345 -0.755 0.000 1.238 264 W CB 0.555 29.388 29.460 -1.045 0.000 1.128 264 W HN 0.242 nan 8.180 nan 0.000 0.581 265 S N 0.932 116.343 115.700 -0.481 0.000 2.625 265 S HA 0.609 5.078 4.470 -0.001 0.000 0.271 265 S C -1.741 172.735 174.600 -0.207 0.000 1.161 265 S CA -1.305 56.751 58.200 -0.241 0.000 0.820 265 S CB 0.979 64.131 63.200 -0.080 0.000 1.137 265 S HN 0.456 nan 8.310 nan 0.000 0.470 266 W N 0.881 122.317 121.300 0.227 0.000 2.478 266 W HA 0.575 5.236 4.660 0.000 0.000 0.318 266 W C 1.287 177.891 176.519 0.142 0.000 1.062 266 W CA -0.876 56.594 57.345 0.208 0.000 1.210 266 W CB 1.859 31.446 29.460 0.212 0.000 1.325 266 W HN 0.620 nan 8.180 nan 0.000 0.496 267 V N 3.108 123.287 119.914 0.441 0.000 2.594 267 V HA -0.260 3.859 4.120 -0.001 0.000 0.253 267 V C 1.660 177.727 176.094 -0.044 0.000 1.069 267 V CA 2.579 65.041 62.300 0.269 0.000 1.082 267 V CB -0.367 31.703 31.823 0.412 0.000 0.680 267 V HN 0.712 nan 8.190 nan 0.000 0.469 268 D N -1.733 118.626 120.400 -0.069 0.000 2.352 268 D HA -0.047 4.592 4.640 -0.001 0.000 0.232 268 D C 0.755 177.001 176.300 -0.091 0.000 1.055 268 D CA 0.724 54.519 54.000 -0.342 0.000 0.891 268 D CB -0.303 40.414 40.800 -0.139 0.000 0.897 268 D HN 0.518 nan 8.370 nan 0.000 0.529 269 D N -1.140 119.296 120.400 0.060 0.000 3.028 269 D HA -0.147 4.492 4.640 -0.001 0.000 0.207 269 D C -0.580 175.820 176.300 0.166 0.000 1.100 269 D CA 1.068 55.138 54.000 0.116 0.000 0.995 269 D CB -2.161 38.675 40.800 0.060 0.000 1.108 269 D HN 0.291 nan 8.370 nan 0.000 0.421 270 T N 2.270 116.939 114.554 0.191 0.000 2.871 270 T HA 0.230 4.579 4.350 -0.001 0.000 0.296 270 T C -2.189 172.747 174.700 0.392 0.000 0.998 270 T CA -0.448 61.776 62.100 0.207 0.000 1.162 270 T CB 0.945 69.844 68.868 0.052 0.000 0.947 270 T HN -0.041 nan 8.240 nan 0.000 0.536 271 P HA 0.114 nan 4.420 nan 0.000 0.265 271 P C -0.566 177.019 177.300 0.475 0.000 1.193 271 P CA -0.317 62.978 63.100 0.326 0.000 0.765 271 P CB 0.237 32.064 31.700 0.212 0.000 0.823 272 F N 3.784 123.927 119.950 0.321 0.000 2.424 272 F HA 0.258 4.785 4.527 -0.001 0.000 0.356 272 F C 0.589 176.555 175.800 0.276 0.000 1.110 272 F CA -0.296 57.891 58.000 0.310 0.000 1.161 272 F CB 0.347 39.391 39.000 0.073 0.000 1.115 272 F HN 0.169 nan 8.300 nan 0.000 0.507 273 N N 6.405 124.981 118.700 -0.207 0.000 2.527 273 N HA 0.076 4.815 4.740 -0.001 0.000 0.236 273 N C 0.771 176.172 175.510 -0.183 0.000 0.999 273 N CA -0.093 52.912 53.050 -0.074 0.000 0.935 273 N CB 1.131 39.622 38.487 0.007 0.000 1.132 273 N HN 0.861 nan 8.380 nan 0.000 0.511 274 K N 2.537 122.984 120.400 0.077 0.000 2.097 274 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 274 K C 1.212 177.890 176.600 0.130 0.000 1.049 274 K CA 1.179 57.607 56.287 0.234 0.000 0.933 274 K CB 0.253 32.944 32.500 0.318 0.000 0.717 274 K HN 0.299 nan 8.250 nan 0.000 0.442 275 V N 1.268 121.225 119.914 0.071 0.000 2.307 275 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 275 V C 2.305 178.385 176.094 -0.023 0.000 1.045 275 V CA 1.578 63.897 62.300 0.033 0.000 1.024 275 V CB -0.355 31.485 31.823 0.029 0.000 0.651 275 V HN 0.407 nan 8.190 nan 0.000 0.449 276 Q N 0.268 120.046 119.800 -0.036 0.000 2.369 276 Q HA -0.055 4.284 4.340 -0.001 0.000 0.206 276 Q C 2.339 178.221 176.000 -0.196 0.000 0.963 276 Q CA 1.506 57.257 55.803 -0.087 0.000 0.894 276 Q CB -0.255 28.475 28.738 -0.012 0.000 0.965 276 Q HN 0.806 nan 8.270 nan 0.000 0.475 277 S N -1.016 114.616 115.700 -0.113 0.000 2.535 277 S HA 0.255 4.724 4.470 -0.001 0.000 0.214 277 S C 1.929 176.454 174.600 -0.125 0.000 0.980 277 S CA 0.348 58.498 58.200 -0.083 0.000 0.907 277 S CB 0.229 63.497 63.200 0.114 0.000 0.790 277 S HN 0.257 nan 8.310 nan 0.000 0.510 278 A N 3.723 126.517 122.820 -0.043 0.000 1.948 278 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 278 A C 2.322 179.865 177.584 -0.068 0.000 1.177 278 A CA 1.615 53.693 52.037 0.069 0.000 0.636 278 A CB -0.795 18.219 19.000 0.022 0.000 0.815 278 A HN 0.783 nan 8.150 nan 0.000 0.449 279 R N -2.154 118.126 120.500 -0.366 0.000 2.316 279 R HA 0.043 4.382 4.340 -0.001 0.000 0.202 279 R C 0.676 176.721 176.300 -0.424 0.000 1.029 279 R CA 1.085 56.941 56.100 -0.407 0.000 1.018 279 R CB -0.362 29.621 30.300 -0.528 0.000 0.888 279 R HN 0.390 nan 8.270 nan 0.000 0.471 280 F N -0.498 119.161 119.950 -0.484 0.000 2.746 280 F HA 0.303 4.829 4.527 -0.002 0.000 0.297 280 F C 0.249 175.412 175.800 -1.062 0.000 1.113 280 F CA -1.393 56.001 58.000 -1.011 0.000 1.367 280 F CB -0.193 37.696 39.000 -1.853 0.000 1.111 280 F HN -0.066 nan 8.300 nan 0.000 0.590 281 W N 0.864 121.966 121.300 -0.330 0.000 2.251 281 W HA 0.429 5.089 4.660 -0.001 0.000 0.329 281 W C 0.241 176.719 176.519 -0.070 0.000 1.234 281 W CA -0.702 56.591 57.345 -0.087 0.000 1.228 281 W CB 0.342 29.808 29.460 0.010 0.000 1.135 281 W HN -0.305 nan 8.180 nan 0.000 0.576 282 I N 5.018 125.750 120.570 0.270 0.000 2.683 282 I HA -0.019 4.150 4.170 -0.001 0.000 0.286 282 I C -1.690 174.506 176.117 0.133 0.000 1.175 282 I CA -1.514 59.872 61.300 0.143 0.000 1.429 282 I CB 0.199 38.275 38.000 0.127 0.000 1.371 282 I HN -0.023 nan 8.210 nan 0.000 0.569 283 P HA -0.017 nan 4.420 nan 0.000 0.261 283 P C 0.728 178.047 177.300 0.031 0.000 1.183 283 P CA 0.884 64.008 63.100 0.040 0.000 0.761 283 P CB 0.479 32.189 31.700 0.016 0.000 0.785 284 G N 1.863 110.669 108.800 0.009 0.000 2.232 284 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.226 284 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.226 284 G C -0.013 174.870 174.900 -0.028 0.000 0.996 284 G CA -0.378 44.718 45.100 -0.006 0.000 0.626 284 G HN 0.516 nan 8.290 nan 0.000 0.509 285 E N 1.624 121.816 120.200 -0.014 0.000 2.222 285 E HA 0.503 4.852 4.350 -0.001 0.000 0.272 285 E C -2.614 173.703 176.600 -0.472 0.000 0.982 285 E CA -1.944 54.406 56.400 -0.083 0.000 0.842 285 E CB 1.951 31.757 29.700 0.177 0.000 1.144 285 E HN 0.249 nan 8.360 nan 0.000 0.397 286 P HA 0.091 nan 4.420 nan 0.000 0.281 286 P C 0.057 177.252 177.300 -0.175 0.000 1.252 286 P CA -0.201 62.590 63.100 -0.515 0.000 0.778 286 P CB 0.610 31.918 31.700 -0.653 0.000 0.895 287 N N 2.555 121.230 118.700 -0.042 0.000 2.254 287 N HA -0.079 4.660 4.740 -0.001 0.000 0.190 287 N C 0.527 176.054 175.510 0.027 0.000 1.107 287 N CA -0.069 52.976 53.050 -0.009 0.000 0.869 287 N CB -0.889 37.601 38.487 0.005 0.000 0.983 287 N HN 0.257 nan 8.380 nan 0.000 0.487 288 N N 0.345 119.086 118.700 0.068 0.000 2.735 288 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 288 N C -0.544 174.991 175.510 0.042 0.000 1.083 288 N CA 0.746 53.843 53.050 0.078 0.000 0.703 288 N CB -1.732 36.801 38.487 0.077 0.000 1.005 288 N HN 0.635 nan 8.380 nan 0.000 0.550 289 A N 0.087 122.934 122.820 0.044 0.000 2.598 289 A HA 0.413 4.732 4.320 -0.001 0.000 0.239 289 A C 1.845 179.440 177.584 0.018 0.000 1.032 289 A CA 1.226 53.283 52.037 0.033 0.000 0.760 289 A CB -0.609 18.417 19.000 0.043 0.000 0.946 289 A HN 1.650 nan 8.150 nan 0.000 0.512 290 G N 2.094 110.903 108.800 0.015 0.000 2.180 290 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.263 290 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.263 290 G C 0.581 175.482 174.900 0.001 0.000 0.989 290 G CA 1.087 46.192 45.100 0.008 0.000 0.692 290 G HN 2.188 nan 8.290 nan 0.000 0.526 291 N N -0.546 118.158 118.700 0.006 0.000 2.721 291 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 291 N C 0.209 175.710 175.510 -0.015 0.000 1.072 291 N CA 1.463 54.525 53.050 0.021 0.000 0.710 291 N CB -1.225 37.281 38.487 0.032 0.000 0.993 291 N HN 0.913 nan 8.380 nan 0.000 0.547 292 N N 0.008 118.623 118.700 -0.141 0.000 2.545 292 N HA 0.055 4.794 4.740 -0.001 0.000 0.283 292 N C -1.405 173.785 175.510 -0.532 0.000 1.596 292 N CA -0.154 52.684 53.050 -0.353 0.000 0.862 292 N CB 0.391 38.801 38.487 -0.127 0.000 1.422 292 N HN 0.269 nan 8.380 nan 0.000 0.489 293 E N 0.907 120.796 120.200 -0.519 0.000 2.376 293 E HA 0.178 4.527 4.350 -0.001 0.000 0.236 293 E C -0.615 175.951 176.600 -0.056 0.000 0.962 293 E CA -0.500 55.798 56.400 -0.169 0.000 0.768 293 E CB 0.586 30.334 29.700 0.080 0.000 1.236 293 E HN 0.332 nan 8.360 nan 0.000 0.431 294 H N -0.177 118.920 119.070 0.045 0.000 2.592 294 H HA 0.248 4.803 4.556 -0.002 0.000 0.279 294 H C 0.023 175.225 175.328 -0.211 0.000 1.089 294 H CA -0.401 55.535 56.048 -0.186 0.000 1.150 294 H CB 0.242 29.842 29.762 -0.270 0.000 1.575 294 H HN 0.286 nan 8.280 nan 0.000 0.547 295 c N -0.147 118.533 118.600 0.132 0.000 2.971 295 c HA 0.833 5.402 4.570 -0.001 0.000 0.310 295 c C 0.917 175.271 174.090 0.439 0.000 1.285 295 c CA -0.803 55.505 56.329 -0.034 0.000 1.593 295 c CB 1.951 44.015 42.510 -0.742 0.000 2.076 295 c HN 0.578 nan 8.230 nan 0.000 0.472 296 G N 1.442 110.460 108.800 0.363 0.000 2.542 296 G HA2 0.691 4.650 3.960 -0.001 0.000 0.311 296 G HA3 0.691 4.650 3.960 -0.001 0.000 0.311 296 G C -1.352 173.773 174.900 0.375 0.000 1.298 296 G CA -0.366 44.866 45.100 0.220 0.000 0.973 296 G HN 0.902 nan 8.290 nan 0.000 0.487 297 N N -0.245 118.535 118.700 0.133 0.000 2.469 297 N HA 0.551 5.291 4.740 -0.001 0.000 0.286 297 N C -1.030 174.459 175.510 -0.034 0.000 1.275 297 N CA -1.044 52.014 53.050 0.013 0.000 0.790 297 N CB 1.522 39.735 38.487 -0.456 0.000 1.446 297 N HN 0.350 nan 8.380 nan 0.000 0.501 298 I N 0.645 121.231 120.570 0.027 0.000 2.337 298 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 298 I C 1.243 177.380 176.117 0.033 0.000 1.046 298 I CA -0.203 61.172 61.300 0.124 0.000 1.324 298 I CB 1.108 39.215 38.000 0.180 0.000 1.409 298 I HN 0.772 nan 8.210 nan 0.000 0.494 299 K N 5.546 125.964 120.400 0.029 0.000 2.353 299 K HA 0.359 4.678 4.320 -0.001 0.000 0.206 299 K C 0.539 177.136 176.600 -0.006 0.000 1.191 299 K CA 0.074 56.341 56.287 -0.033 0.000 0.897 299 K CB 0.530 32.999 32.500 -0.052 0.000 1.283 299 K HN 0.613 nan 8.250 nan 0.000 0.477 300 A N 2.413 125.227 122.820 -0.011 0.000 2.306 300 A HA 0.469 4.788 4.320 -0.001 0.000 0.314 300 A C -2.537 174.968 177.584 -0.132 0.000 1.164 300 A CA -1.700 50.303 52.037 -0.057 0.000 0.822 300 A CB 0.598 19.555 19.000 -0.070 0.000 1.130 300 A HN 0.159 nan 8.150 nan 0.000 0.496 301 P HA 0.234 nan 4.420 nan 0.000 0.244 301 P C -0.518 176.378 177.300 -0.674 0.000 1.769 301 P CA 0.491 63.466 63.100 -0.208 0.000 1.102 301 P CB 0.224 31.942 31.700 0.031 0.000 1.937 302 S N 1.282 116.252 115.700 -1.216 0.000 2.595 302 S HA 0.275 4.745 4.470 -0.001 0.000 0.270 302 S C 0.701 174.775 174.600 -0.878 0.000 1.145 302 S CA -0.673 56.931 58.200 -0.994 0.000 0.825 302 S CB 0.462 63.426 63.200 -0.393 0.000 1.107 302 S HN 0.093 nan 8.310 nan 0.000 0.461 303 L N 1.405 122.404 121.223 -0.372 0.000 2.079 303 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 303 L C 1.005 177.827 176.870 -0.080 0.000 1.081 303 L CA 1.281 56.093 54.840 -0.046 0.000 0.752 303 L CB -0.196 41.916 42.059 0.089 0.000 0.896 303 L HN 0.676 nan 8.230 nan 0.000 0.433 304 Q N -0.712 119.006 119.800 -0.137 0.000 2.553 304 Q HA 0.234 4.573 4.340 -0.001 0.000 0.221 304 Q C 0.532 176.453 176.000 -0.132 0.000 1.219 304 Q CA 0.071 55.803 55.803 -0.118 0.000 0.955 304 Q CB 0.988 29.685 28.738 -0.068 0.000 1.399 304 Q HN 0.301 nan 8.270 nan 0.000 0.551 305 A N 2.248 124.971 122.820 -0.163 0.000 2.138 305 A HA 0.130 4.449 4.320 -0.001 0.000 0.203 305 A C -0.340 177.324 177.584 0.133 0.000 1.286 305 A CA -0.252 51.752 52.037 -0.055 0.000 0.929 305 A CB 0.506 19.487 19.000 -0.031 0.000 0.975 305 A HN 0.521 nan 8.150 nan 0.000 0.480 306 W N 0.772 122.031 121.300 -0.070 0.000 2.261 306 W HA 0.598 5.256 4.660 -0.002 0.000 0.323 306 W C 0.041 176.606 176.519 0.076 0.000 1.243 306 W CA -0.978 56.282 57.345 -0.142 0.000 1.210 306 W CB -0.032 29.062 29.460 -0.611 0.000 1.149 306 W HN 0.304 nan 8.180 nan 0.000 0.562 307 N N 1.839 120.713 118.700 0.289 0.000 2.225 307 N HA 0.172 4.911 4.740 -0.001 0.000 0.298 307 N C -1.436 174.244 175.510 0.283 0.000 1.076 307 N CA -0.539 52.687 53.050 0.293 0.000 0.792 307 N CB 1.337 39.900 38.487 0.126 0.000 1.498 307 N HN 0.320 nan 8.380 nan 0.000 0.474 308 D N 1.611 122.212 120.400 0.334 0.000 2.256 308 D HA 0.584 5.223 4.640 -0.001 0.000 0.250 308 D C -0.785 175.677 176.300 0.271 0.000 1.093 308 D CA -0.517 53.676 54.000 0.322 0.000 0.882 308 D CB 1.430 42.475 40.800 0.409 0.000 1.185 308 D HN 0.554 nan 8.370 nan 0.000 0.437 309 A N 2.459 125.488 122.820 0.347 0.000 2.594 309 A HA 0.675 4.994 4.320 -0.001 0.000 0.291 309 A C -2.958 174.881 177.584 0.425 0.000 1.105 309 A CA -1.677 50.562 52.037 0.337 0.000 0.694 309 A CB 1.379 20.553 19.000 0.290 0.000 1.291 309 A HN 0.415 nan 8.150 nan 0.000 0.410 310 P HA 0.225 nan 4.420 nan 0.000 0.271 310 P C 0.524 178.073 177.300 0.416 0.000 1.220 310 P CA -0.222 63.021 63.100 0.240 0.000 0.768 310 P CB 0.433 32.230 31.700 0.162 0.000 0.848 311 c N 1.403 120.115 118.600 0.186 0.000 2.419 311 c HA -0.092 4.477 4.570 -0.001 0.000 0.283 311 c C 1.673 175.892 174.090 0.215 0.000 1.373 311 c CA 0.965 57.336 56.329 0.071 0.000 1.781 311 c CB -1.236 41.222 42.510 -0.087 0.000 1.886 311 c HN 0.605 nan 8.230 nan 0.000 0.520 312 D N 0.345 120.877 120.400 0.219 0.000 2.340 312 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 312 D C 0.781 177.220 176.300 0.231 0.000 1.039 312 D CA 0.427 54.544 54.000 0.196 0.000 0.866 312 D CB -0.015 40.856 40.800 0.118 0.000 0.913 312 D HN 0.557 nan 8.370 nan 0.000 0.523 313 K N 1.443 122.050 120.400 0.344 0.000 2.237 313 K HA 0.144 4.463 4.320 -0.001 0.000 0.270 313 K C 0.002 176.733 176.600 0.218 0.000 1.015 313 K CA -0.247 56.147 56.287 0.179 0.000 0.949 313 K CB 0.774 33.338 32.500 0.107 0.000 0.976 313 K HN -0.092 nan 8.250 nan 0.000 0.472 314 T N 0.547 115.034 114.554 -0.111 0.000 2.799 314 T HA 0.537 4.886 4.350 -0.001 0.000 0.286 314 T C -0.481 173.958 174.700 -0.435 0.000 0.973 314 T CA -0.606 61.479 62.100 -0.025 0.000 1.035 314 T CB 0.209 69.072 68.868 -0.008 0.000 0.932 314 T HN 0.308 nan 8.240 nan 0.000 0.469 315 F N 0.573 120.567 119.950 0.073 0.000 2.626 315 F HA 0.518 5.044 4.527 -0.001 0.000 0.311 315 F C 0.106 175.919 175.800 0.023 0.000 1.088 315 F CA -1.550 56.338 58.000 -0.187 0.000 0.949 315 F CB 1.506 40.083 39.000 -0.705 0.000 1.322 315 F HN 0.498 nan 8.300 nan 0.000 0.461 316 L N 1.690 122.949 121.223 0.060 0.000 2.472 316 L HA 0.209 4.549 4.340 -0.001 0.000 0.273 316 L C -0.558 176.466 176.870 0.258 0.000 1.254 316 L CA 0.293 55.105 54.840 -0.047 0.000 0.823 316 L CB 0.052 41.775 42.059 -0.561 0.000 1.096 316 L HN 0.621 nan 8.230 nan 0.000 0.521 317 F N -1.042 119.081 119.950 0.287 0.000 2.662 317 F HA 0.732 5.258 4.527 -0.002 0.000 0.312 317 F C -1.071 174.847 175.800 0.196 0.000 1.113 317 F CA -1.241 56.959 58.000 0.333 0.000 0.951 317 F CB 1.126 40.290 39.000 0.273 0.000 1.344 317 F HN 0.044 nan 8.300 nan 0.000 0.462 318 I N 2.349 123.058 120.570 0.230 0.000 2.418 318 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 318 I C -0.865 175.330 176.117 0.131 0.000 1.008 318 I CA -0.584 60.631 61.300 -0.142 0.000 1.104 318 I CB 1.529 39.227 38.000 -0.503 0.000 1.264 318 I HN 0.707 nan 8.210 nan 0.000 0.438 319 c N 4.922 123.634 118.600 0.185 0.000 2.398 319 c HA 0.510 5.079 4.570 -0.001 0.000 0.364 319 c C 0.285 174.534 174.090 0.265 0.000 1.219 319 c CA -0.597 55.898 56.329 0.277 0.000 2.312 319 c CB 1.009 43.742 42.510 0.372 0.000 2.428 319 c HN 0.699 nan 8.230 nan 0.000 0.564 320 K N 1.849 122.390 120.400 0.235 0.000 2.443 320 K HA 0.574 4.893 4.320 -0.001 0.000 0.252 320 K C -1.010 175.658 176.600 0.113 0.000 0.933 320 K CA -0.424 55.882 56.287 0.032 0.000 0.792 320 K CB 1.075 33.509 32.500 -0.109 0.000 1.185 320 K HN 0.827 nan 8.250 nan 0.000 0.425 321 R N 5.106 125.658 120.500 0.088 0.000 2.502 321 R HA 0.412 4.751 4.340 -0.001 0.000 0.300 321 R C -2.752 173.576 176.300 0.047 0.000 0.984 321 R CA -1.910 54.210 56.100 0.034 0.000 0.882 321 R CB 1.772 31.976 30.300 -0.159 0.000 1.180 321 R HN 0.405 nan 8.270 nan 0.000 0.444 322 P HA -0.042 nan 4.420 nan 0.000 0.268 322 P C -1.461 175.940 177.300 0.167 0.000 1.205 322 P CA -0.044 63.095 63.100 0.065 0.000 0.771 322 P CB 0.256 31.969 31.700 0.023 0.000 0.858 323 Y N 3.738 124.105 120.300 0.112 0.000 2.316 323 Y HA 0.391 4.939 4.550 -0.004 0.000 0.331 323 Y C -0.686 175.257 175.900 0.071 0.000 1.083 323 Y CA -0.484 57.713 58.100 0.161 0.000 1.206 323 Y CB 0.689 39.289 38.460 0.232 0.000 1.195 323 Y HN 0.060 nan 8.280 nan 0.000 0.497 324 V N 8.916 128.476 119.914 -0.589 0.000 2.357 324 V HA 0.323 4.442 4.120 -0.001 0.000 0.281 324 V C -1.829 173.838 176.094 -0.713 0.000 1.015 324 V CA -1.551 60.449 62.300 -0.500 0.000 0.827 324 V CB 0.455 32.136 31.823 -0.237 0.000 1.018 324 V HN 0.781 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 62.849 63.100 -0.417 0.000 0.800 325 P CB 0.000 31.612 31.700 -0.147 0.000 0.726