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 3gfk_1_B DATA FIRST_RESID 236 DATA SEQUENCE GPHMKEEDQK EKVLEMTIEE LDLSVRSYNC LKRAGINTVQ ELANKTEEDM DATA SEQUENCE MKVRNLGRKS LEEVKAKLEE LGLGLR 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.000 236 G HA3 0.000 3.955 3.960 -0.009 0.000 0.000 236 G C 0.000 174.953 174.900 0.089 0.000 0.000 236 G CA 0.000 45.122 45.100 0.037 0.000 0.000 237 P HA 0.040 nan 4.420 nan 0.000 0.205 237 P C 1.708 179.108 177.300 0.166 0.000 1.203 237 P CA 1.437 64.596 63.100 0.099 0.000 0.926 237 P CB -0.280 31.460 31.700 0.067 0.000 0.767 238 H N -1.369 117.703 119.070 0.002 0.000 1.462 238 H HA -0.303 4.248 4.556 -0.008 0.000 0.091 238 H C 0.642 175.972 175.328 0.002 0.000 1.035 238 H CA 1.616 57.665 56.048 0.002 0.000 1.899 238 H CB -1.215 28.549 29.762 0.003 0.000 2.256 238 H HN -0.033 nan 8.280 nan 0.000 0.961 239 M N 0.055 119.076 119.600 -0.966 0.000 2.277 239 M HA 0.301 4.776 4.480 -0.009 0.000 0.210 239 M C 0.582 176.732 176.300 -0.251 0.000 0.951 239 M CA 0.288 55.188 55.300 -0.667 0.000 1.743 239 M CB 0.422 32.494 32.600 -0.881 0.000 1.103 239 M HN 0.669 nan 8.290 nan 0.000 0.856 240 K N -0.082 120.208 120.400 -0.184 0.000 3.026 240 K HA -0.073 4.242 4.320 -0.009 0.000 0.226 240 K C -1.499 175.054 176.600 -0.078 0.000 1.289 240 K CA 0.249 56.498 56.287 -0.064 0.000 0.693 240 K CB -1.487 31.003 32.500 -0.018 0.000 2.081 240 K HN 0.662 nan 8.250 nan 0.000 0.563 241 E N 1.853 121.982 120.200 -0.118 0.000 1.996 241 E HA 0.108 4.453 4.350 -0.009 0.000 0.280 241 E C -0.479 176.086 176.600 -0.059 0.000 1.092 241 E CA -0.474 55.870 56.400 -0.093 0.000 0.862 241 E CB 0.664 30.293 29.700 -0.119 0.000 1.066 241 E HN 0.177 nan 8.360 nan 0.000 0.396 242 E N 2.430 122.606 120.200 -0.040 0.000 2.318 242 E HA 0.164 4.509 4.350 -0.009 0.000 0.265 242 E C 0.057 176.642 176.600 -0.025 0.000 1.069 242 E CA -0.345 56.039 56.400 -0.027 0.000 0.893 242 E CB 0.607 30.296 29.700 -0.019 0.000 1.076 242 E HN 0.463 nan 8.360 nan 0.000 0.414 243 D N 0.759 121.148 120.400 -0.019 0.000 3.641 243 D HA -0.231 4.404 4.640 -0.009 0.000 0.235 243 D C -0.583 175.706 176.300 -0.020 0.000 1.648 243 D CA 1.271 55.262 54.000 -0.016 0.000 1.149 243 D CB -0.385 40.406 40.800 -0.016 0.000 0.742 243 D HN 0.433 nan 8.370 nan 0.000 0.920 244 Q N -1.244 118.545 119.800 -0.018 0.000 0.603 244 Q HA -0.166 4.169 4.340 -0.009 0.000 0.339 244 Q C -0.255 175.736 176.000 -0.015 0.000 1.076 244 Q CA 2.194 57.985 55.803 -0.019 0.000 0.347 244 Q CB -1.666 27.054 28.738 -0.029 0.000 5.454 244 Q HN 1.100 nan 8.270 nan 0.000 0.353 245 K N -1.256 119.135 120.400 -0.014 0.000 2.636 245 K HA 0.470 4.785 4.320 -0.009 0.000 0.268 245 K C -0.953 175.642 176.600 -0.007 0.000 0.958 245 K CA -0.657 55.624 56.287 -0.009 0.000 0.875 245 K CB 1.559 34.055 32.500 -0.006 0.000 1.382 245 K HN 0.540 nan 8.250 nan 0.000 0.405 246 E N 2.511 122.709 120.200 -0.003 0.000 2.568 246 E HA -0.078 4.267 4.350 -0.009 0.000 0.262 246 E C -0.809 175.793 176.600 0.004 0.000 0.961 246 E CA 0.433 56.834 56.400 0.002 0.000 0.945 246 E CB 0.623 30.328 29.700 0.008 0.000 0.924 246 E HN 0.344 nan 8.360 nan 0.000 0.467 247 K N 3.139 123.543 120.400 0.006 0.000 2.298 247 K HA 0.039 4.354 4.320 -0.009 0.000 0.280 247 K C 1.076 177.683 176.600 0.011 0.000 1.032 247 K CA -0.587 55.704 56.287 0.007 0.000 0.958 247 K CB 1.218 33.723 32.500 0.008 0.000 0.978 247 K HN 0.397 nan 8.250 nan 0.000 0.472 248 V N 4.054 123.974 119.914 0.010 0.000 2.250 248 V HA -0.313 3.801 4.120 -0.009 0.000 0.250 248 V C 2.089 178.192 176.094 0.015 0.000 1.060 248 V CA 1.833 64.140 62.300 0.012 0.000 1.030 248 V CB -0.510 31.319 31.823 0.010 0.000 0.643 248 V HN 0.716 nan 8.190 nan 0.000 0.445 249 L N 0.375 121.606 121.223 0.014 0.000 2.191 249 L HA -0.187 4.147 4.340 -0.009 0.000 0.212 249 L C 2.522 179.404 176.870 0.020 0.000 1.103 249 L CA 1.833 56.682 54.840 0.016 0.000 0.769 249 L CB -0.662 41.405 42.059 0.013 0.000 0.908 249 L HN 0.615 nan 8.230 nan 0.000 0.438 250 E N -0.354 119.859 120.200 0.023 0.000 2.481 250 E HA -0.020 4.325 4.350 -0.009 0.000 0.195 250 E C 0.756 177.375 176.600 0.032 0.000 1.047 250 E CA -0.088 56.329 56.400 0.029 0.000 0.867 250 E CB -0.005 29.717 29.700 0.036 0.000 0.858 250 E HN 0.397 nan 8.360 nan 0.000 0.513 251 M N 3.003 122.620 119.600 0.028 0.000 2.252 251 M HA 0.034 4.509 4.480 -0.009 0.000 0.348 251 M C 0.346 176.669 176.300 0.038 0.000 1.334 251 M CA 0.296 55.615 55.300 0.031 0.000 1.071 251 M CB 0.661 33.278 32.600 0.027 0.000 1.763 251 M HN 0.090 nan 8.290 nan 0.000 0.452 252 T N -0.221 114.360 114.554 0.045 0.000 2.874 252 T HA 0.385 4.730 4.350 -0.009 0.000 0.281 252 T C 1.258 176.007 174.700 0.082 0.000 0.994 252 T CA -0.961 61.174 62.100 0.059 0.000 1.015 252 T CB 0.688 69.594 68.868 0.063 0.000 1.028 252 T HN 0.712 nan 8.240 nan 0.000 0.523 253 I N -1.707 118.932 120.570 0.116 0.000 2.567 253 I HA -0.058 4.106 4.170 -0.009 0.000 0.257 253 I C 1.685 177.951 176.117 0.250 0.000 1.184 253 I CA 1.169 62.577 61.300 0.181 0.000 1.451 253 I CB -0.712 37.391 38.000 0.172 0.000 1.089 253 I HN 0.492 nan 8.210 nan 0.000 0.441 254 E N 1.579 121.902 120.200 0.205 0.000 2.409 254 E HA -0.121 4.224 4.350 -0.009 0.000 0.198 254 E C 1.539 178.120 176.600 -0.032 0.000 1.024 254 E CA 0.859 57.269 56.400 0.016 0.000 0.861 254 E CB -0.149 29.561 29.700 0.016 0.000 0.788 254 E HN 0.680 nan 8.360 nan 0.000 0.521 255 E N -0.416 119.796 120.200 0.020 0.000 2.481 255 E HA 0.134 4.479 4.350 -0.009 0.000 0.198 255 E C -0.088 176.518 176.600 0.010 0.000 1.027 255 E CA -0.170 56.233 56.400 0.006 0.000 0.900 255 E CB 0.460 30.170 29.700 0.017 0.000 0.993 255 E HN 0.177 nan 8.360 nan 0.000 0.482 256 L N 1.448 122.688 121.223 0.029 0.000 2.395 256 L HA 0.157 4.492 4.340 -0.009 0.000 0.269 256 L C 0.334 177.213 176.870 0.016 0.000 1.133 256 L CA -0.417 54.443 54.840 0.034 0.000 0.812 256 L CB 0.670 42.767 42.059 0.064 0.000 1.125 256 L HN -0.077 nan 8.230 nan 0.000 0.452 257 D N 3.241 123.649 120.400 0.013 0.000 2.688 257 D HA 0.311 4.945 4.640 -0.009 0.000 0.228 257 D C -0.477 175.833 176.300 0.016 0.000 1.116 257 D CA 0.051 54.054 54.000 0.005 0.000 1.023 257 D CB -0.153 40.649 40.800 0.003 0.000 1.100 257 D HN 0.237 nan 8.370 nan 0.000 0.487 258 L N 0.610 121.849 121.223 0.027 0.000 2.313 258 L HA 0.454 4.788 4.340 -0.009 0.000 0.268 258 L C 0.807 177.701 176.870 0.040 0.000 1.010 258 L CA -1.220 53.648 54.840 0.046 0.000 0.814 258 L CB 1.683 43.795 42.059 0.088 0.000 1.304 258 L HN 0.169 nan 8.230 nan 0.000 0.441 259 S N -0.329 115.398 115.700 0.045 0.000 2.585 259 S HA 0.137 4.602 4.470 -0.009 0.000 0.273 259 S C 1.062 175.704 174.600 0.070 0.000 1.339 259 S CA -0.836 57.388 58.200 0.039 0.000 1.028 259 S CB 1.415 64.635 63.200 0.034 0.000 0.906 259 S HN 0.347 nan 8.310 nan 0.000 0.528 260 V N 2.323 122.270 119.914 0.054 0.000 2.324 260 V HA -0.224 3.891 4.120 -0.009 0.000 0.250 260 V C 2.913 179.091 176.094 0.140 0.000 1.060 260 V CA 2.480 64.835 62.300 0.092 0.000 1.042 260 V CB -1.103 30.750 31.823 0.050 0.000 0.650 260 V HN 0.993 nan 8.190 nan 0.000 0.450 261 R N -0.158 120.392 120.500 0.083 0.000 2.083 261 R HA -0.177 4.157 4.340 -0.009 0.000 0.237 261 R C 2.449 178.786 176.300 0.060 0.000 1.137 261 R CA 2.129 58.267 56.100 0.063 0.000 0.951 261 R CB -0.329 29.994 30.300 0.038 0.000 0.851 261 R HN 0.515 nan 8.270 nan 0.000 0.434 262 S N -0.211 115.529 115.700 0.068 0.000 2.368 262 S HA -0.166 4.299 4.470 -0.009 0.000 0.224 262 S C 1.461 176.096 174.600 0.059 0.000 1.029 262 S CA 1.211 59.442 58.200 0.052 0.000 0.988 262 S CB -0.468 62.764 63.200 0.053 0.000 0.838 262 S HN 0.503 nan 8.310 nan 0.000 0.462 263 Y N 3.359 123.660 120.300 0.001 0.000 2.114 263 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 263 Y C 1.992 177.893 175.900 0.001 0.000 1.143 263 Y CA 1.739 59.839 58.100 0.001 0.000 1.135 263 Y CB -0.656 37.805 38.460 0.001 0.000 0.980 263 Y HN 0.152 nan 8.280 nan 0.000 0.499 264 N N -0.089 118.589 118.700 -0.037 0.000 2.149 264 N HA -0.223 4.511 4.740 -0.009 0.000 0.188 264 N C 1.959 177.374 175.510 -0.158 0.000 1.019 264 N CA 1.663 54.638 53.050 -0.125 0.000 0.857 264 N CB -1.005 37.508 38.487 0.043 0.000 0.997 264 N HN 0.451 nan 8.380 nan 0.000 0.426 265 C N 0.652 119.894 119.300 -0.097 0.000 2.432 265 C HA 0.009 4.463 4.460 -0.009 0.000 0.277 265 C C 2.776 177.696 174.990 -0.117 0.000 1.249 265 C CA 0.239 59.210 59.018 -0.079 0.000 1.725 265 C CB -1.148 26.567 27.740 -0.041 0.000 2.028 265 C HN 0.424 nan 8.230 nan 0.000 0.477 266 L N 0.572 121.703 121.223 -0.153 0.000 2.056 266 L HA -0.138 4.197 4.340 -0.009 0.000 0.207 266 L C 2.597 179.338 176.870 -0.215 0.000 1.078 266 L CA 1.356 56.103 54.840 -0.156 0.000 0.749 266 L CB -0.736 41.242 42.059 -0.134 0.000 0.901 266 L HN 0.256 nan 8.230 nan 0.000 0.433 267 K N 0.921 121.092 120.400 -0.381 0.000 2.002 267 K HA -0.155 4.160 4.320 -0.009 0.000 0.209 267 K C 2.168 178.658 176.600 -0.183 0.000 1.048 267 K CA 1.554 57.627 56.287 -0.357 0.000 0.930 267 K CB -0.150 32.001 32.500 -0.581 0.000 0.714 267 K HN 0.061 nan 8.250 nan 0.000 0.438 268 R N -0.562 119.846 120.500 -0.153 0.000 2.152 268 R HA -0.039 4.296 4.340 -0.009 0.000 0.232 268 R C 1.880 178.139 176.300 -0.068 0.000 1.117 268 R CA 1.138 57.187 56.100 -0.086 0.000 0.981 268 R CB -0.250 30.011 30.300 -0.066 0.000 0.870 268 R HN 0.233 nan 8.270 nan 0.000 0.451 269 A N -0.180 122.594 122.820 -0.077 0.000 2.251 269 A HA 0.232 4.547 4.320 -0.009 0.000 0.209 269 A C 1.384 178.938 177.584 -0.051 0.000 1.187 269 A CA 0.681 52.684 52.037 -0.056 0.000 0.823 269 A CB 0.040 19.009 19.000 -0.052 0.000 0.846 269 A HN 0.421 nan 8.150 nan 0.000 0.486 270 G N -0.759 108.005 108.800 -0.061 0.000 2.143 270 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.249 270 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.249 270 G C 0.121 174.995 174.900 -0.043 0.000 0.981 270 G CA 0.258 45.330 45.100 -0.047 0.000 0.665 270 G HN 0.502 nan 8.290 nan 0.000 0.528 271 I N 1.700 122.237 120.570 -0.055 0.000 2.241 271 I HA 0.188 4.353 4.170 -0.009 0.000 0.294 271 I C 1.041 177.132 176.117 -0.044 0.000 1.145 271 I CA -0.627 60.648 61.300 -0.042 0.000 1.261 271 I CB 0.364 38.339 38.000 -0.041 0.000 1.475 271 I HN 0.041 nan 8.210 nan 0.000 0.533 272 N N 2.913 121.599 118.700 -0.024 0.000 2.395 272 N HA 0.001 4.736 4.740 -0.009 0.000 0.175 272 N C 0.838 176.359 175.510 0.019 0.000 1.029 272 N CA 0.594 53.641 53.050 -0.006 0.000 0.897 272 N CB 0.413 38.901 38.487 0.001 0.000 0.991 272 N HN 0.584 nan 8.380 nan 0.000 0.441 273 T N -3.513 111.050 114.554 0.015 0.000 2.907 273 T HA 0.406 4.751 4.350 -0.009 0.000 0.290 273 T C 1.296 176.008 174.700 0.020 0.000 1.066 273 T CA -0.746 61.368 62.100 0.024 0.000 1.012 273 T CB 1.746 70.627 68.868 0.021 0.000 1.184 273 T HN -0.274 nan 8.240 nan 0.000 0.522 274 V N 0.919 120.847 119.914 0.024 0.000 2.515 274 V HA -0.117 3.998 4.120 -0.009 0.000 0.250 274 V C 2.961 179.064 176.094 0.014 0.000 1.058 274 V CA 2.061 64.373 62.300 0.020 0.000 1.064 274 V CB -0.912 30.924 31.823 0.021 0.000 0.675 274 V HN 0.989 nan 8.190 nan 0.000 0.461 275 Q N 0.051 119.860 119.800 0.014 0.000 2.084 275 Q HA -0.248 4.087 4.340 -0.009 0.000 0.202 275 Q C 2.216 178.221 176.000 0.007 0.000 0.978 275 Q CA 2.030 57.839 55.803 0.011 0.000 0.844 275 Q CB -0.022 28.724 28.738 0.012 0.000 0.898 275 Q HN 0.730 nan 8.270 nan 0.000 0.426 276 E N 0.035 120.239 120.200 0.006 0.000 2.107 276 E HA -0.177 4.168 4.350 -0.009 0.000 0.191 276 E C 1.976 178.576 176.600 -0.000 0.000 0.982 276 E CA 0.808 57.209 56.400 0.002 0.000 0.809 276 E CB -0.047 29.652 29.700 -0.001 0.000 0.756 276 E HN 0.251 nan 8.360 nan 0.000 0.459 277 L N 1.028 122.252 121.223 0.002 0.000 2.056 277 L HA -0.047 4.287 4.340 -0.009 0.000 0.207 277 L C 2.168 179.040 176.870 0.002 0.000 1.078 277 L CA 1.782 56.623 54.840 0.001 0.000 0.749 277 L CB -0.504 41.558 42.059 0.004 0.000 0.901 277 L HN 0.022 nan 8.230 nan 0.000 0.433 278 A N -0.810 122.013 122.820 0.005 0.000 2.125 278 A HA -0.140 4.174 4.320 -0.009 0.000 0.219 278 A C 1.813 179.399 177.584 0.003 0.000 1.156 278 A CA 1.451 53.490 52.037 0.005 0.000 0.671 278 A CB -0.682 18.322 19.000 0.006 0.000 0.794 278 A HN 0.597 nan 8.150 nan 0.000 0.459 279 N N -0.054 118.647 118.700 0.002 0.000 2.398 279 N HA 0.030 4.765 4.740 -0.009 0.000 0.188 279 N C -0.174 175.336 175.510 -0.001 0.000 1.122 279 N CA 0.470 53.521 53.050 0.001 0.000 0.866 279 N CB 0.216 38.703 38.487 0.000 0.000 0.970 279 N HN 0.306 nan 8.380 nan 0.000 0.462 280 K N 0.965 121.364 120.400 -0.001 0.000 2.110 280 K HA 0.240 4.555 4.320 -0.009 0.000 0.263 280 K C 0.623 177.222 176.600 -0.001 0.000 0.975 280 K CA -0.240 56.045 56.287 -0.003 0.000 0.895 280 K CB 1.306 33.803 32.500 -0.004 0.000 1.060 280 K HN 0.070 nan 8.250 nan 0.000 0.448 281 T N -2.462 112.091 114.554 -0.002 0.000 2.881 281 T HA 0.141 4.486 4.350 -0.009 0.000 0.278 281 T C 1.287 175.987 174.700 -0.001 0.000 0.982 281 T CA -0.636 61.464 62.100 -0.001 0.000 0.989 281 T CB 1.281 70.148 68.868 -0.001 0.000 1.058 281 T HN 0.628 nan 8.240 nan 0.000 0.529 282 E N -0.000 120.199 120.200 -0.001 0.000 2.110 282 E HA -0.186 4.159 4.350 -0.009 0.000 0.193 282 E C 1.981 178.580 176.600 -0.002 0.000 0.988 282 E CA 1.228 57.627 56.400 -0.001 0.000 0.804 282 E CB -0.040 29.660 29.700 -0.000 0.000 0.745 282 E HN 0.769 nan 8.360 nan 0.000 0.458 283 E N 0.079 120.278 120.200 -0.002 0.000 2.110 283 E HA -0.192 4.152 4.350 -0.009 0.000 0.193 283 E C 1.604 178.202 176.600 -0.003 0.000 0.988 283 E CA 1.240 57.638 56.400 -0.002 0.000 0.804 283 E CB 0.039 29.738 29.700 -0.002 0.000 0.745 283 E HN 0.370 nan 8.360 nan 0.000 0.458 284 D N 0.140 120.538 120.400 -0.004 0.000 2.117 284 D HA -0.147 4.488 4.640 -0.009 0.000 0.198 284 D C 1.924 178.220 176.300 -0.007 0.000 0.982 284 D CA 0.892 54.889 54.000 -0.005 0.000 0.828 284 D CB -0.080 40.717 40.800 -0.006 0.000 0.967 284 D HN 0.169 nan 8.370 nan 0.000 0.464 285 M N 0.059 119.655 119.600 -0.006 0.000 2.159 285 M HA -0.048 4.426 4.480 -0.009 0.000 0.263 285 M C 1.990 178.286 176.300 -0.007 0.000 1.063 285 M CA 0.808 56.104 55.300 -0.007 0.000 1.110 285 M CB -0.718 31.879 32.600 -0.005 0.000 1.374 285 M HN 0.035 nan 8.290 nan 0.000 0.411 286 M N 0.138 119.735 119.600 -0.005 0.000 2.446 286 M HA -0.128 4.347 4.480 -0.009 0.000 0.263 286 M C 1.487 177.784 176.300 -0.006 0.000 1.066 286 M CA 1.296 56.593 55.300 -0.004 0.000 1.087 286 M CB -0.892 31.706 32.600 -0.003 0.000 1.406 286 M HN 0.266 nan 8.290 nan 0.000 0.459 287 K N -0.449 119.947 120.400 -0.007 0.000 2.393 287 K HA 0.156 4.471 4.320 -0.009 0.000 0.193 287 K C 0.342 176.936 176.600 -0.010 0.000 1.026 287 K CA -0.107 56.176 56.287 -0.007 0.000 1.064 287 K CB 0.450 32.946 32.500 -0.007 0.000 0.833 287 K HN 0.040 nan 8.250 nan 0.000 0.521 288 V N 3.220 123.126 119.914 -0.012 0.000 2.529 288 V HA -0.024 4.091 4.120 -0.009 0.000 0.292 288 V C 0.691 176.775 176.094 -0.016 0.000 1.028 288 V CA -0.039 62.251 62.300 -0.016 0.000 1.074 288 V CB 0.199 32.011 31.823 -0.020 0.000 0.958 288 V HN 0.287 nan 8.190 nan 0.000 0.481 289 R N 5.760 126.249 120.500 -0.018 0.000 2.486 289 R HA -0.069 4.266 4.340 -0.009 0.000 0.304 289 R C 1.009 177.299 176.300 -0.016 0.000 0.913 289 R CA 0.373 56.463 56.100 -0.016 0.000 1.124 289 R CB -0.233 30.056 30.300 -0.018 0.000 0.891 289 R HN 0.862 nan 8.270 nan 0.000 0.410 290 N N 0.607 119.300 118.700 -0.011 0.000 2.765 290 N HA -0.262 4.473 4.740 -0.009 0.000 0.248 290 N C 0.837 176.342 175.510 -0.007 0.000 1.063 290 N CA 1.150 54.195 53.050 -0.008 0.000 0.862 290 N CB -0.704 37.779 38.487 -0.008 0.000 1.145 290 N HN 0.431 nan 8.380 nan 0.000 0.581 291 L N 0.372 121.590 121.223 -0.009 0.000 1.948 291 L HA 0.117 4.452 4.340 -0.009 0.000 0.212 291 L C 1.471 178.340 176.870 -0.002 0.000 1.074 291 L CA 2.789 57.625 54.840 -0.007 0.000 0.753 291 L CB -1.017 41.036 42.059 -0.010 0.000 0.888 291 L HN 0.580 nan 8.230 nan 0.000 0.432 292 G N -1.647 107.151 108.800 -0.003 0.000 2.781 292 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.683 292 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.683 292 G C 0.504 175.405 174.900 0.001 0.000 1.390 292 G CA 0.022 45.122 45.100 -0.000 0.000 0.850 292 G HN 0.380 nan 8.290 nan 0.000 0.557 293 R N 0.782 121.282 120.500 0.001 0.000 2.073 293 R HA -0.072 4.263 4.340 -0.009 0.000 0.229 293 R C 2.827 179.129 176.300 0.003 0.000 1.120 293 R CA 1.805 57.906 56.100 0.002 0.000 0.967 293 R CB -0.303 29.998 30.300 0.002 0.000 0.862 293 R HN 0.765 nan 8.270 nan 0.000 0.436 294 K N 0.472 120.875 120.400 0.004 0.000 2.009 294 K HA -0.061 4.254 4.320 -0.009 0.000 0.210 294 K C 2.061 178.666 176.600 0.007 0.000 1.049 294 K CA 2.085 58.376 56.287 0.006 0.000 0.929 294 K CB -0.366 32.138 32.500 0.006 0.000 0.714 294 K HN -0.151 nan 8.250 nan 0.000 0.440 295 S N 0.739 116.444 115.700 0.008 0.000 2.399 295 S HA -0.067 4.398 4.470 -0.009 0.000 0.231 295 S C 1.702 176.307 174.600 0.009 0.000 1.022 295 S CA 1.061 59.268 58.200 0.011 0.000 0.983 295 S CB -0.358 62.848 63.200 0.010 0.000 0.803 295 S HN 0.355 nan 8.310 nan 0.000 0.480 296 L N 2.088 123.314 121.223 0.006 0.000 2.141 296 L HA -0.006 4.328 4.340 -0.009 0.000 0.209 296 L C 1.895 178.768 176.870 0.006 0.000 1.094 296 L CA 1.763 56.605 54.840 0.005 0.000 0.763 296 L CB -0.671 41.389 42.059 0.002 0.000 0.908 296 L HN 0.247 nan 8.230 nan 0.000 0.437 297 E N -0.720 119.483 120.200 0.006 0.000 2.150 297 E HA -0.238 4.107 4.350 -0.009 0.000 0.193 297 E C 1.944 178.549 176.600 0.009 0.000 0.985 297 E CA 1.052 57.456 56.400 0.007 0.000 0.814 297 E CB -0.057 29.647 29.700 0.006 0.000 0.752 297 E HN 0.634 nan 8.360 nan 0.000 0.466 298 E N 0.902 121.109 120.200 0.011 0.000 2.072 298 E HA -0.157 4.188 4.350 -0.009 0.000 0.191 298 E C 2.153 178.762 176.600 0.016 0.000 0.985 298 E CA 0.937 57.346 56.400 0.014 0.000 0.801 298 E CB 0.208 29.918 29.700 0.017 0.000 0.750 298 E HN 0.045 nan 8.360 nan 0.000 0.452 299 V N 1.771 121.695 119.914 0.016 0.000 2.287 299 V HA -0.269 3.846 4.120 -0.009 0.000 0.248 299 V C 2.397 178.499 176.094 0.014 0.000 1.053 299 V CA 2.128 64.439 62.300 0.017 0.000 1.027 299 V CB -0.451 31.380 31.823 0.013 0.000 0.646 299 V HN 0.244 nan 8.190 nan 0.000 0.447 300 K N 0.082 120.488 120.400 0.010 0.000 2.097 300 K HA -0.113 4.202 4.320 -0.009 0.000 0.206 300 K C 2.308 178.913 176.600 0.009 0.000 1.049 300 K CA 1.376 57.668 56.287 0.008 0.000 0.933 300 K CB -0.397 32.106 32.500 0.006 0.000 0.717 300 K HN 0.484 nan 8.250 nan 0.000 0.442 301 A N 2.004 124.829 122.820 0.009 0.000 1.877 301 A HA -0.176 4.138 4.320 -0.009 0.000 0.216 301 A C 1.916 179.506 177.584 0.010 0.000 1.186 301 A CA 1.466 53.509 52.037 0.009 0.000 0.620 301 A CB -0.186 18.820 19.000 0.009 0.000 0.822 301 A HN 0.062 nan 8.150 nan 0.000 0.443 302 K N -0.101 120.307 120.400 0.013 0.000 2.148 302 K HA 0.042 4.357 4.320 -0.009 0.000 0.204 302 K C 1.854 178.462 176.600 0.014 0.000 1.050 302 K CA 0.798 57.093 56.287 0.014 0.000 0.942 302 K CB -0.657 31.855 32.500 0.020 0.000 0.724 302 K HN 0.560 nan 8.250 nan 0.000 0.446 303 L N 0.693 121.924 121.223 0.013 0.000 2.056 303 L HA -0.156 4.179 4.340 -0.009 0.000 0.207 303 L C 2.584 179.459 176.870 0.009 0.000 1.078 303 L CA 1.291 56.138 54.840 0.012 0.000 0.749 303 L CB -0.355 41.710 42.059 0.010 0.000 0.901 303 L HN 0.286 nan 8.230 nan 0.000 0.433 304 E N 0.467 120.672 120.200 0.008 0.000 2.153 304 E HA -0.254 4.091 4.350 -0.009 0.000 0.194 304 E C 1.906 178.510 176.600 0.006 0.000 0.988 304 E CA 1.143 57.547 56.400 0.006 0.000 0.811 304 E CB 0.094 29.798 29.700 0.006 0.000 0.746 304 E HN 0.474 nan 8.360 nan 0.000 0.466 305 E N -0.018 120.186 120.200 0.007 0.000 2.204 305 E HA -0.143 4.202 4.350 -0.009 0.000 0.195 305 E C 1.745 178.348 176.600 0.006 0.000 0.990 305 E CA 0.744 57.148 56.400 0.006 0.000 0.821 305 E CB 0.068 29.773 29.700 0.007 0.000 0.750 305 E HN 0.373 nan 8.360 nan 0.000 0.477 306 L N -0.797 120.431 121.223 0.008 0.000 2.592 306 L HA 0.195 4.530 4.340 -0.009 0.000 0.227 306 L C 1.218 178.092 176.870 0.006 0.000 1.127 306 L CA 0.255 55.100 54.840 0.008 0.000 0.884 306 L CB 0.244 42.309 42.059 0.010 0.000 1.065 306 L HN 0.222 nan 8.230 nan 0.000 0.457 307 G N 0.616 109.419 108.800 0.006 0.000 2.137 307 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.237 307 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.237 307 G C -0.069 174.834 174.900 0.005 0.000 1.002 307 G CA 0.029 45.132 45.100 0.005 0.000 0.702 307 G HN 0.236 nan 8.290 nan 0.000 0.515 308 L N -1.039 120.187 121.223 0.006 0.000 2.256 308 L HA 0.934 5.268 4.340 -0.009 0.000 0.261 308 L C 0.758 177.631 176.870 0.006 0.000 1.022 308 L CA -0.711 54.132 54.840 0.006 0.000 0.828 308 L CB 2.158 44.221 42.059 0.007 0.000 1.374 308 L HN 0.279 nan 8.230 nan 0.000 0.436 309 G N -0.099 108.704 108.800 0.005 0.000 2.694 309 G HA2 0.644 4.599 3.960 -0.009 0.000 0.290 309 G HA3 0.644 4.599 3.960 -0.009 0.000 0.290 309 G C -1.270 173.632 174.900 0.004 0.000 1.386 309 G CA -0.760 44.343 45.100 0.005 0.000 0.872 309 G HN 0.328 nan 8.290 nan 0.000 0.475 310 L N 0.196 121.421 121.223 0.004 0.000 2.475 310 L HA 0.634 4.969 4.340 -0.009 0.000 0.253 310 L C 1.005 177.876 176.870 0.002 0.000 1.198 310 L CA -0.347 54.495 54.840 0.003 0.000 0.814 310 L CB 0.848 42.908 42.059 0.002 0.000 1.134 310 L HN 0.985 nan 8.230 nan 0.000 0.478 311 R N 0.000 120.501 120.500 0.001 0.000 2.786 311 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 311 R CA 0.000 56.101 56.100 0.001 0.000 0.921 311 R CB 0.000 30.301 30.300 0.001 0.000 0.687 311 R HN 0.000 nan 8.270 nan 0.000 0.535