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 1dgr_1_X DATA FIRST_RESID 246 DATA SEQUENCE DKPFNLRSRD PIYSNNYGKL YEITPEKNSQ LRDLDILLNC LQMNEGALFV DATA SEQUENCE PHYNSRATVI LVANEGRAEV ELVGL 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 246 D HA 0.000 nan 4.640 nan 0.000 0.000 246 D C 0.000 176.336 176.300 0.061 0.000 0.000 246 D CA 0.000 54.027 54.000 0.046 0.000 0.000 246 D CB 0.000 40.833 40.800 0.055 0.000 0.000 247 K N 1.044 121.491 120.400 0.078 0.000 2.245 247 K HA 0.696 5.016 4.320 0.000 0.000 0.234 247 K C -2.396 174.285 176.600 0.135 0.000 1.021 247 K CA -1.649 54.686 56.287 0.080 0.000 0.898 247 K CB 1.054 33.590 32.500 0.060 0.000 1.163 247 K HN 0.027 nan 8.250 nan 0.000 0.459 248 P HA 0.117 nan 4.420 nan 0.000 0.272 248 P C -1.126 176.249 177.300 0.124 0.000 1.223 248 P CA -0.101 63.018 63.100 0.033 0.000 0.784 248 P CB 0.264 31.938 31.700 -0.043 0.000 0.923 249 F N -1.127 118.814 119.950 -0.015 0.000 2.578 249 F HA 0.530 5.057 4.527 0.000 0.000 0.311 249 F C -0.714 175.069 175.800 -0.027 0.000 1.094 249 F CA -1.121 56.868 58.000 -0.019 0.000 0.923 249 F CB 1.344 40.337 39.000 -0.013 0.000 1.230 249 F HN 0.090 nan 8.300 nan 0.000 0.450 250 N N 3.237 121.960 118.700 0.037 0.000 2.509 250 N HA 0.332 5.072 4.740 0.000 0.000 0.287 250 N C 0.700 176.212 175.510 0.003 0.000 1.121 250 N CA -0.477 52.535 53.050 -0.063 0.000 0.977 250 N CB 1.730 40.177 38.487 -0.067 0.000 1.167 250 N HN 0.956 nan 8.380 nan 0.000 0.476 251 L N 2.370 123.551 121.223 -0.070 0.000 2.131 251 L HA -0.045 4.295 4.340 0.000 0.000 0.210 251 L C 1.513 178.294 176.870 -0.149 0.000 1.092 251 L CA 1.105 55.924 54.840 -0.035 0.000 0.759 251 L CB -0.120 41.904 42.059 -0.059 0.000 0.903 251 L HN 0.415 nan 8.230 nan 0.000 0.435 252 R N -0.489 119.813 120.500 -0.330 0.000 2.515 252 R HA 0.062 4.402 4.340 0.000 0.000 0.294 252 R C 1.932 178.096 176.300 -0.227 0.000 1.021 252 R CA 0.317 56.028 56.100 -0.648 0.000 1.081 252 R CB 0.191 29.937 30.300 -0.923 0.000 1.263 252 R HN 0.311 nan 8.270 nan 0.000 0.557 253 S N -0.078 115.582 115.700 -0.067 0.000 2.453 253 S HA 0.004 4.475 4.470 0.000 0.000 0.231 253 S C 0.904 175.532 174.600 0.046 0.000 1.005 253 S CA 0.253 58.456 58.200 0.005 0.000 0.949 253 S CB 0.157 63.385 63.200 0.047 0.000 0.774 253 S HN 0.205 nan 8.310 nan 0.000 0.510 254 R N 0.897 121.450 120.500 0.089 0.000 2.828 254 R HA 0.492 4.832 4.340 0.000 0.000 0.264 254 R C -1.303 175.101 176.300 0.173 0.000 1.022 254 R CA -0.983 55.178 56.100 0.100 0.000 1.021 254 R CB 0.421 30.766 30.300 0.075 0.000 1.163 254 R HN 0.117 nan 8.270 nan 0.000 0.494 255 D N 2.798 123.258 120.400 0.101 0.000 2.423 255 D HA 0.068 4.708 4.640 0.000 0.000 0.238 255 D C -1.912 174.390 176.300 0.003 0.000 1.142 255 D CA -0.873 53.173 54.000 0.076 0.000 0.884 255 D CB 0.395 41.201 40.800 0.011 0.000 1.199 255 D HN 0.208 nan 8.370 nan 0.000 0.438 256 P HA 0.066 nan 4.420 nan 0.000 0.272 256 P C 0.836 177.943 177.300 -0.323 0.000 1.223 256 P CA -0.159 62.633 63.100 -0.515 0.000 0.784 256 P CB 0.686 31.890 31.700 -0.826 0.000 0.923 257 I N -1.978 118.350 120.570 -0.402 0.000 3.419 257 I HA 0.162 4.332 4.170 0.000 0.000 0.286 257 I C -0.289 175.475 176.117 -0.588 0.000 1.268 257 I CA 0.420 61.421 61.300 -0.499 0.000 1.414 257 I CB -0.287 37.319 38.000 -0.657 0.000 1.074 257 I HN 0.027 nan 8.210 nan 0.000 0.457 258 Y N 0.602 120.804 120.300 -0.163 0.000 2.361 258 Y HA 0.631 5.181 4.550 0.000 0.000 0.328 258 Y C -0.386 175.402 175.900 -0.187 0.000 1.044 258 Y CA -1.446 56.566 58.100 -0.146 0.000 1.085 258 Y CB 1.688 40.060 38.460 -0.147 0.000 1.194 258 Y HN -0.060 nan 8.280 nan 0.000 0.438 259 S N 3.013 118.720 115.700 0.013 0.000 2.571 259 S HA 0.751 5.221 4.470 0.000 0.000 0.284 259 S C -1.169 173.424 174.600 -0.012 0.000 1.128 259 S CA -0.356 57.816 58.200 -0.047 0.000 0.970 259 S CB 0.830 63.981 63.200 -0.080 0.000 1.039 259 S HN 0.724 nan 8.310 nan 0.000 0.485 260 N N 1.961 120.652 118.700 -0.016 0.000 3.343 260 N HA 0.475 5.215 4.740 0.000 0.000 0.330 260 N C 0.062 175.538 175.510 -0.056 0.000 1.560 260 N CA -0.719 52.336 53.050 0.010 0.000 0.752 260 N CB 0.718 39.268 38.487 0.105 0.000 1.863 260 N HN 0.673 nan 8.380 nan 0.000 0.636 261 N N -1.087 117.528 118.700 -0.143 0.000 2.299 261 N HA 0.118 4.858 4.740 0.000 0.000 0.187 261 N C 0.221 175.453 175.510 -0.463 0.000 1.099 261 N CA 0.343 53.190 53.050 -0.338 0.000 0.867 261 N CB 0.675 38.855 38.487 -0.511 0.000 0.974 261 N HN 0.404 nan 8.380 nan 0.000 0.477 262 Y N -0.374 119.904 120.300 -0.036 0.000 2.524 262 Y HA 0.396 4.946 4.550 0.000 0.000 0.270 262 Y C 1.285 177.149 175.900 -0.060 0.000 1.094 262 Y CA -0.218 57.859 58.100 -0.039 0.000 1.276 262 Y CB 1.003 39.442 38.460 -0.034 0.000 1.130 262 Y HN -0.112 nan 8.280 nan 0.000 0.536 263 G N -0.258 108.570 108.800 0.046 0.000 2.451 263 G HA2 0.554 4.515 3.960 0.000 0.000 0.292 263 G HA3 0.554 4.515 3.960 0.000 0.000 0.292 263 G C -1.844 173.005 174.900 -0.085 0.000 1.427 263 G CA -1.132 43.944 45.100 -0.040 0.000 0.792 263 G HN -0.119 nan 8.290 nan 0.000 0.498 264 K N -0.757 119.572 120.400 -0.117 0.000 2.469 264 K HA 0.684 5.004 4.320 0.000 0.000 0.254 264 K C -1.830 174.651 176.600 -0.197 0.000 0.939 264 K CA -0.878 55.305 56.287 -0.173 0.000 0.812 264 K CB 3.035 35.416 32.500 -0.199 0.000 1.301 264 K HN 0.382 nan 8.250 nan 0.000 0.433 265 L N 2.427 123.502 121.223 -0.246 0.000 2.404 265 L HA 0.439 4.780 4.340 0.000 0.000 0.272 265 L C -1.857 174.842 176.870 -0.286 0.000 0.980 265 L CA -0.387 54.359 54.840 -0.156 0.000 0.836 265 L CB 0.941 43.016 42.059 0.026 0.000 1.238 265 L HN 0.504 nan 8.230 nan 0.000 0.408 266 Y N 3.064 123.344 120.300 -0.033 0.000 2.342 266 Y HA 0.671 5.221 4.550 0.000 0.000 0.334 266 Y C 0.067 175.954 175.900 -0.021 0.000 1.067 266 Y CA -0.263 57.816 58.100 -0.035 0.000 1.128 266 Y CB 1.690 40.144 38.460 -0.009 0.000 1.200 266 Y HN 0.604 nan 8.280 nan 0.000 0.464 267 E N 3.198 123.463 120.200 0.108 0.000 2.304 267 E HA 0.569 4.919 4.350 0.000 0.000 0.277 267 E C -1.914 174.722 176.600 0.061 0.000 0.898 267 E CA -0.469 55.973 56.400 0.070 0.000 0.764 267 E CB 1.356 31.058 29.700 0.003 0.000 1.216 267 E HN 0.617 nan 8.360 nan 0.000 0.419 268 I N 3.865 124.480 120.570 0.075 0.000 2.418 268 I HA 0.321 4.492 4.170 0.000 0.000 0.287 268 I C 0.042 176.172 176.117 0.022 0.000 1.008 268 I CA -0.667 60.660 61.300 0.045 0.000 1.104 268 I CB 1.846 39.894 38.000 0.081 0.000 1.264 268 I HN 0.555 nan 8.210 nan 0.000 0.438 269 T N 2.626 117.174 114.554 -0.009 0.000 2.944 269 T HA 0.423 4.773 4.350 0.000 0.000 0.284 269 T C -1.808 172.871 174.700 -0.035 0.000 1.010 269 T CA -2.021 60.073 62.100 -0.010 0.000 1.025 269 T CB 1.796 70.660 68.868 -0.008 0.000 1.079 269 T HN 0.335 nan 8.240 nan 0.000 0.516 270 P HA -0.043 nan 4.420 nan 0.000 0.225 270 P C 0.746 178.019 177.300 -0.045 0.000 1.148 270 P CA 0.945 64.023 63.100 -0.037 0.000 0.779 270 P CB 0.168 31.859 31.700 -0.015 0.000 0.780 271 E N 0.406 120.585 120.200 -0.035 0.000 2.208 271 E HA -0.078 4.272 4.350 0.000 0.000 0.193 271 E C 1.577 178.149 176.600 -0.047 0.000 0.988 271 E CA 1.092 57.472 56.400 -0.034 0.000 0.828 271 E CB -0.319 29.368 29.700 -0.023 0.000 0.763 271 E HN 0.354 nan 8.360 nan 0.000 0.478 272 K N -0.079 120.284 120.400 -0.062 0.000 2.358 272 K HA 0.165 4.485 4.320 0.000 0.000 0.200 272 K C 0.116 176.642 176.600 -0.123 0.000 1.030 272 K CA -0.079 56.163 56.287 -0.075 0.000 1.097 272 K CB 0.510 32.973 32.500 -0.062 0.000 0.862 272 K HN -0.085 nan 8.250 nan 0.000 0.534 273 N N 0.561 119.169 118.700 -0.155 0.000 2.549 273 N HA -0.007 4.733 4.740 0.000 0.000 0.290 273 N C 0.431 175.825 175.510 -0.192 0.000 1.122 273 N CA 0.057 52.957 53.050 -0.251 0.000 0.885 273 N CB 1.765 39.978 38.487 -0.458 0.000 1.455 273 N HN -0.008 nan 8.380 nan 0.000 0.521 274 S N 3.238 118.848 115.700 -0.150 0.000 2.374 274 S HA -0.243 4.228 4.470 0.000 0.000 0.227 274 S C 1.396 175.948 174.600 -0.080 0.000 1.037 274 S CA 1.209 59.354 58.200 -0.092 0.000 1.024 274 S CB -0.207 62.954 63.200 -0.065 0.000 0.861 274 S HN 0.699 nan 8.310 nan 0.000 0.456 275 Q N 0.788 120.526 119.800 -0.103 0.000 2.061 275 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 275 Q C 2.410 178.397 176.000 -0.023 0.000 0.984 275 Q CA 1.741 57.523 55.803 -0.035 0.000 0.846 275 Q CB -0.455 28.298 28.738 0.026 0.000 0.902 275 Q HN 0.578 nan 8.270 nan 0.000 0.421 276 L N 0.578 121.754 121.223 -0.078 0.000 2.141 276 L HA -0.154 4.186 4.340 0.000 0.000 0.209 276 L C 2.603 179.459 176.870 -0.023 0.000 1.094 276 L CA 1.175 55.996 54.840 -0.032 0.000 0.763 276 L CB -0.484 41.535 42.059 -0.066 0.000 0.908 276 L HN 0.294 nan 8.230 nan 0.000 0.437 277 R N -0.322 120.153 120.500 -0.041 0.000 2.148 277 R HA -0.129 4.211 4.340 0.000 0.000 0.227 277 R C 1.269 177.563 176.300 -0.010 0.000 1.103 277 R CA 1.416 57.502 56.100 -0.024 0.000 0.983 277 R CB -0.469 29.812 30.300 -0.031 0.000 0.874 277 R HN 0.291 nan 8.270 nan 0.000 0.451 278 D N 1.379 121.774 120.400 -0.007 0.000 2.183 278 D HA -0.064 4.576 4.640 0.000 0.000 0.203 278 D C 1.899 178.205 176.300 0.010 0.000 0.969 278 D CA 1.038 55.039 54.000 0.002 0.000 0.842 278 D CB 0.071 40.874 40.800 0.005 0.000 0.957 278 D HN 0.330 nan 8.370 nan 0.000 0.484 279 L N 0.092 121.324 121.223 0.015 0.000 2.567 279 L HA 0.041 4.381 4.340 0.000 0.000 0.225 279 L C 0.325 177.208 176.870 0.021 0.000 1.119 279 L CA -0.063 54.791 54.840 0.023 0.000 0.871 279 L CB -0.085 41.996 42.059 0.035 0.000 1.036 279 L HN -0.104 nan 8.230 nan 0.000 0.459 280 D N 0.866 121.275 120.400 0.015 0.000 2.723 280 D HA -0.202 4.438 4.640 0.000 0.000 0.236 280 D C -0.337 175.978 176.300 0.024 0.000 1.138 280 D CA 0.545 54.555 54.000 0.016 0.000 0.676 280 D CB -0.528 40.281 40.800 0.015 0.000 1.069 280 D HN 0.016 nan 8.370 nan 0.000 0.430 281 I N 0.464 121.051 120.570 0.030 0.000 2.750 281 I HA 0.526 4.696 4.170 0.000 0.000 0.308 281 I C 0.582 176.727 176.117 0.046 0.000 1.016 281 I CA -1.060 60.266 61.300 0.043 0.000 1.098 281 I CB 1.620 39.654 38.000 0.056 0.000 1.279 281 I HN 0.228 nan 8.210 nan 0.000 0.454 282 L N 4.915 126.173 121.223 0.058 0.000 2.381 282 L HA 0.702 5.042 4.340 0.000 0.000 0.268 282 L C -1.984 174.938 176.870 0.086 0.000 0.997 282 L CA -0.595 54.283 54.840 0.064 0.000 0.818 282 L CB 2.493 44.586 42.059 0.056 0.000 1.310 282 L HN 0.450 nan 8.230 nan 0.000 0.416 283 L N 3.573 124.859 121.223 0.104 0.000 2.354 283 L HA 0.622 4.962 4.340 0.000 0.000 0.269 283 L C -1.140 175.800 176.870 0.117 0.000 1.005 283 L CA -0.639 54.272 54.840 0.117 0.000 0.819 283 L CB 2.229 44.382 42.059 0.155 0.000 1.311 283 L HN 0.831 nan 8.230 nan 0.000 0.423 284 N N 0.526 119.295 118.700 0.115 0.000 2.396 284 N HA 0.423 5.163 4.740 0.000 0.000 0.275 284 N C -1.531 174.057 175.510 0.130 0.000 1.218 284 N CA -0.625 52.504 53.050 0.131 0.000 0.812 284 N CB 1.800 40.368 38.487 0.136 0.000 1.592 284 N HN 0.467 nan 8.380 nan 0.000 0.480 285 C N 1.682 121.082 119.300 0.166 0.000 2.340 285 C HA 0.724 5.184 4.460 0.000 0.000 0.323 285 C C -0.936 174.166 174.990 0.187 0.000 1.260 285 C CA -0.702 58.408 59.018 0.154 0.000 1.464 285 C CB -0.577 27.235 27.740 0.120 0.000 2.156 285 C HN 0.747 nan 8.230 nan 0.000 0.476 286 L N 5.994 127.291 121.223 0.124 0.000 2.296 286 L HA 0.573 4.913 4.340 0.000 0.000 0.286 286 L C -0.500 176.406 176.870 0.059 0.000 1.023 286 L CA 0.487 55.371 54.840 0.073 0.000 0.812 286 L CB 1.378 43.482 42.059 0.075 0.000 1.223 286 L HN 0.728 nan 8.230 nan 0.000 0.421 287 Q N 6.265 126.084 119.800 0.032 0.000 2.310 287 Q HA 0.620 4.960 4.340 0.000 0.000 0.270 287 Q C -1.297 174.699 176.000 -0.007 0.000 1.025 287 Q CA -0.341 55.483 55.803 0.034 0.000 0.772 287 Q CB 2.436 31.217 28.738 0.072 0.000 1.253 287 Q HN 0.630 nan 8.270 nan 0.000 0.450 288 M N 1.678 121.282 119.600 0.005 0.000 2.530 288 M HA 0.454 4.934 4.480 0.000 0.000 0.307 288 M C -0.852 175.466 176.300 0.030 0.000 1.161 288 M CA -1.028 54.277 55.300 0.009 0.000 0.903 288 M CB 2.037 34.644 32.600 0.012 0.000 1.711 288 M HN 0.475 nan 8.290 nan 0.000 0.451 289 N N 2.006 120.732 118.700 0.044 0.000 2.518 289 N HA 0.110 4.850 4.740 0.000 0.000 0.283 289 N C -0.615 174.933 175.510 0.063 0.000 1.119 289 N CA -0.253 52.822 53.050 0.042 0.000 0.983 289 N CB 1.089 39.591 38.487 0.025 0.000 1.139 289 N HN 0.640 nan 8.380 nan 0.000 0.465 290 E N 0.531 120.760 120.200 0.048 0.000 2.652 290 E HA 0.010 4.361 4.350 0.000 0.000 0.255 290 E C 0.828 177.469 176.600 0.068 0.000 0.952 290 E CA 0.875 57.305 56.400 0.050 0.000 0.947 290 E CB -0.108 29.614 29.700 0.037 0.000 0.912 290 E HN 0.787 nan 8.360 nan 0.000 0.489 291 G N 2.387 111.226 108.800 0.066 0.000 2.234 291 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 291 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 291 G C 0.297 175.244 174.900 0.077 0.000 0.997 291 G CA 0.014 45.156 45.100 0.070 0.000 0.623 291 G HN 1.007 nan 8.290 nan 0.000 0.514 292 A N 0.071 122.954 122.820 0.106 0.000 2.425 292 A HA 0.714 5.034 4.320 0.000 0.000 0.249 292 A C -0.093 177.518 177.584 0.044 0.000 1.084 292 A CA 0.442 52.535 52.037 0.092 0.000 0.781 292 A CB 0.958 20.055 19.000 0.161 0.000 1.019 292 A HN 1.500 nan 8.150 nan 0.000 0.490 293 L N 2.855 124.074 121.223 -0.007 0.000 2.333 293 L HA 0.566 4.906 4.340 0.000 0.000 0.280 293 L C -1.071 175.870 176.870 0.118 0.000 1.004 293 L CA -0.474 54.393 54.840 0.045 0.000 0.820 293 L CB 1.277 43.334 42.059 -0.002 0.000 1.247 293 L HN 0.606 nan 8.230 nan 0.000 0.416 294 F N 6.895 126.840 119.950 -0.010 0.000 2.377 294 F HA 0.320 4.847 4.527 0.000 0.000 0.360 294 F C 0.358 176.175 175.800 0.029 0.000 1.147 294 F CA -1.140 56.856 58.000 -0.006 0.000 1.170 294 F CB 0.323 39.349 39.000 0.043 0.000 1.339 294 F HN 0.390 nan 8.300 nan 0.000 0.552 295 V N 5.158 125.193 119.914 0.201 0.000 3.083 295 V HA 0.101 4.221 4.120 0.000 0.000 0.303 295 V C -2.221 173.901 176.094 0.046 0.000 1.151 295 V CA -1.379 60.958 62.300 0.061 0.000 1.275 295 V CB -0.684 31.151 31.823 0.019 0.000 0.950 295 V HN 0.570 nan 8.190 nan 0.000 0.506 296 P HA 0.175 nan 4.420 nan 0.000 0.261 296 P C -0.446 176.866 177.300 0.020 0.000 1.183 296 P CA 0.957 64.043 63.100 -0.023 0.000 0.761 296 P CB -0.075 31.615 31.700 -0.016 0.000 0.785 297 H N 1.440 120.423 119.070 -0.144 0.000 2.932 297 H HA 0.527 5.083 4.556 0.000 0.000 0.307 297 H C -1.469 173.827 175.328 -0.054 0.000 1.391 297 H CA -0.868 55.083 56.048 -0.161 0.000 1.130 297 H CB 0.911 30.507 29.762 -0.278 0.000 1.836 297 H HN 0.447 nan 8.280 nan 0.000 0.522 298 Y N -0.612 119.626 120.300 -0.105 0.000 2.571 298 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 298 Y C -1.460 174.452 175.900 0.019 0.000 1.076 298 Y CA -1.190 56.832 58.100 -0.130 0.000 1.029 298 Y CB 1.276 39.675 38.460 -0.103 0.000 1.308 298 Y HN 0.543 nan 8.280 nan 0.000 0.461 299 N N 1.482 120.290 118.700 0.180 0.000 2.455 299 N HA 0.127 4.867 4.740 0.000 0.000 0.280 299 N C 0.549 176.191 175.510 0.219 0.000 1.055 299 N CA 0.383 53.516 53.050 0.138 0.000 0.961 299 N CB 2.051 40.609 38.487 0.118 0.000 1.121 299 N HN 0.926 nan 8.380 nan 0.000 0.476 300 S N 2.949 118.744 115.700 0.160 0.000 2.368 300 S HA -0.093 4.378 4.470 0.000 0.000 0.224 300 S C 1.259 175.928 174.600 0.116 0.000 1.029 300 S CA 0.800 59.109 58.200 0.181 0.000 0.988 300 S CB 0.125 63.400 63.200 0.124 0.000 0.838 300 S HN 0.616 nan 8.310 nan 0.000 0.462 301 R N 0.521 121.071 120.500 0.084 0.000 2.412 301 R HA 0.484 4.824 4.340 0.000 0.000 0.212 301 R C 0.471 176.804 176.300 0.054 0.000 0.878 301 R CA 0.435 56.571 56.100 0.060 0.000 1.022 301 R CB 0.304 30.632 30.300 0.047 0.000 1.265 301 R HN 0.377 nan 8.270 nan 0.000 0.620 302 A N 1.673 124.530 122.820 0.062 0.000 2.363 302 A HA 0.380 4.700 4.320 0.000 0.000 0.270 302 A C -0.239 177.378 177.584 0.056 0.000 1.121 302 A CA 0.230 52.301 52.037 0.057 0.000 0.800 302 A CB 0.586 19.625 19.000 0.064 0.000 1.052 302 A HN 0.008 nan 8.150 nan 0.000 0.493 303 T N 2.653 117.235 114.554 0.046 0.000 2.753 303 T HA 0.450 4.801 4.350 0.000 0.000 0.297 303 T C -0.256 174.472 174.700 0.046 0.000 0.981 303 T CA -0.160 61.964 62.100 0.040 0.000 0.956 303 T CB 0.526 69.411 68.868 0.029 0.000 0.936 303 T HN 0.404 nan 8.240 nan 0.000 0.463 304 V N 5.773 125.718 119.914 0.051 0.000 2.439 304 V HA 0.438 4.558 4.120 0.000 0.000 0.282 304 V C 0.230 176.356 176.094 0.053 0.000 1.039 304 V CA -0.802 61.535 62.300 0.061 0.000 0.913 304 V CB 1.277 33.150 31.823 0.083 0.000 0.983 304 V HN 0.789 nan 8.190 nan 0.000 0.460 305 I N 5.876 126.477 120.570 0.053 0.000 2.307 305 I HA 0.327 4.497 4.170 0.000 0.000 0.289 305 I C -0.239 175.911 176.117 0.056 0.000 1.021 305 I CA -0.128 61.200 61.300 0.046 0.000 1.224 305 I CB 0.888 38.912 38.000 0.039 0.000 1.376 305 I HN 0.366 nan 8.210 nan 0.000 0.470 306 L N 7.236 128.494 121.223 0.057 0.000 2.292 306 L HA 0.499 4.839 4.340 0.000 0.000 0.284 306 L C -0.503 176.400 176.870 0.055 0.000 1.065 306 L CA -0.639 54.242 54.840 0.068 0.000 0.806 306 L CB 1.676 43.783 42.059 0.080 0.000 1.175 306 L HN 0.300 nan 8.230 nan 0.000 0.431 307 V N 3.007 122.954 119.914 0.056 0.000 2.495 307 V HA 0.473 4.593 4.120 0.000 0.000 0.298 307 V C 0.246 176.367 176.094 0.045 0.000 1.031 307 V CA -0.799 61.527 62.300 0.043 0.000 0.871 307 V CB 1.702 33.546 31.823 0.035 0.000 0.988 307 V HN 0.837 nan 8.190 nan 0.000 0.432 308 A N 3.077 125.921 122.820 0.039 0.000 2.347 308 A HA 0.425 4.745 4.320 0.000 0.000 0.287 308 A C 0.749 178.350 177.584 0.030 0.000 1.199 308 A CA -0.166 51.894 52.037 0.039 0.000 0.851 308 A CB -0.127 18.895 19.000 0.035 0.000 1.118 308 A HN 0.887 nan 8.150 nan 0.000 0.525 309 N N 1.909 120.626 118.700 0.030 0.000 2.436 309 N HA 0.033 4.773 4.740 0.000 0.000 0.178 309 N C -0.131 175.390 175.510 0.018 0.000 1.026 309 N CA 0.978 54.040 53.050 0.021 0.000 0.880 309 N CB 0.373 38.871 38.487 0.019 0.000 1.061 309 N HN 0.743 nan 8.380 nan 0.000 0.434 310 E N -0.689 119.525 120.200 0.022 0.000 2.278 310 E HA 0.505 4.855 4.350 0.000 0.000 0.272 310 E C -0.708 175.907 176.600 0.025 0.000 0.890 310 E CA -0.487 55.925 56.400 0.020 0.000 0.770 310 E CB 1.960 31.670 29.700 0.017 0.000 1.212 310 E HN 0.377 nan 8.360 nan 0.000 0.415 311 G N 2.417 111.230 108.800 0.023 0.000 2.710 311 G HA2 -0.199 3.761 3.960 0.000 0.000 0.668 311 G HA3 -0.199 3.761 3.960 0.000 0.000 0.668 311 G C -0.876 174.041 174.900 0.028 0.000 1.320 311 G CA -0.962 44.153 45.100 0.025 0.000 0.860 311 G HN 0.448 nan 8.290 nan 0.000 0.538 312 R N -0.391 120.127 120.500 0.030 0.000 2.664 312 R HA 0.775 5.115 4.340 0.000 0.000 0.286 312 R C 0.084 176.407 176.300 0.038 0.000 0.967 312 R CA -0.061 56.057 56.100 0.031 0.000 0.933 312 R CB 2.025 32.341 30.300 0.026 0.000 1.146 312 R HN 1.376 nan 8.270 nan 0.000 0.468 313 A N 2.016 124.861 122.820 0.041 0.000 2.374 313 A HA 0.358 4.678 4.320 0.000 0.000 0.305 313 A C -1.012 176.599 177.584 0.044 0.000 1.053 313 A CA -0.784 51.283 52.037 0.051 0.000 0.726 313 A CB 1.237 20.276 19.000 0.065 0.000 1.229 313 A HN 0.760 nan 8.150 nan 0.000 0.431 314 E N 1.576 121.803 120.200 0.045 0.000 2.035 314 E HA 0.357 4.707 4.350 0.000 0.000 0.271 314 E C -0.817 175.806 176.600 0.038 0.000 0.953 314 E CA -0.344 56.077 56.400 0.035 0.000 0.777 314 E CB 1.814 31.532 29.700 0.029 0.000 1.104 314 E HN 0.415 nan 8.360 nan 0.000 0.408 315 V N 3.101 123.034 119.914 0.032 0.000 2.532 315 V HA 0.277 4.397 4.120 0.000 0.000 0.295 315 V C -0.700 175.398 176.094 0.006 0.000 1.041 315 V CA -0.385 61.930 62.300 0.025 0.000 0.926 315 V CB 1.587 33.427 31.823 0.029 0.000 0.992 315 V HN 0.618 nan 8.190 nan 0.000 0.457 316 E N 5.277 125.472 120.200 -0.008 0.000 2.186 316 E HA 0.375 4.725 4.350 0.000 0.000 0.255 316 E C -1.493 175.084 176.600 -0.039 0.000 0.881 316 E CA -0.588 55.801 56.400 -0.019 0.000 0.752 316 E CB 1.975 31.665 29.700 -0.017 0.000 1.176 316 E HN 0.588 nan 8.360 nan 0.000 0.421 317 L N 3.997 125.198 121.223 -0.036 0.000 2.307 317 L HA 0.410 4.751 4.340 0.000 0.000 0.284 317 L C -1.225 175.618 176.870 -0.045 0.000 1.023 317 L CA -0.702 54.109 54.840 -0.048 0.000 0.810 317 L CB 1.574 43.610 42.059 -0.038 0.000 1.231 317 L HN 0.218 nan 8.230 nan 0.000 0.423 318 V N 5.403 125.284 119.914 -0.055 0.000 2.384 318 V HA 0.869 4.989 4.120 0.000 0.000 0.287 318 V C 0.551 176.610 176.094 -0.057 0.000 1.020 318 V CA 0.004 62.274 62.300 -0.051 0.000 0.850 318 V CB 0.868 32.659 31.823 -0.053 0.000 0.987 318 V HN 0.957 nan 8.190 nan 0.000 0.436 319 G N 3.801 112.572 108.800 -0.048 0.000 3.015 319 G HA2 0.820 4.781 3.960 0.000 0.000 0.281 319 G HA3 0.820 4.781 3.960 0.000 0.000 0.281 319 G C -1.307 173.566 174.900 -0.046 0.000 1.386 319 G CA -0.702 44.368 45.100 -0.050 0.000 0.959 319 G HN 0.535 nan 8.290 nan 0.000 0.522 320 L N 0.000 121.196 121.223 -0.045 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 320 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502