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 3dj9_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQ 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 0.244 236 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 236 G C 0.000 174.897 174.900 -0.005 0.000 0.946 236 G CA 0.000 45.102 45.100 0.003 0.000 0.502 237 G N -0.046 108.753 108.800 -0.002 0.000 2.632 237 G HA2 0.143 4.081 3.960 -0.037 0.000 0.224 237 G HA3 0.143 4.081 3.960 -0.037 0.000 0.224 237 G C -2.697 172.201 174.900 -0.003 0.000 1.341 237 G CA 0.057 45.153 45.100 -0.008 0.000 0.880 237 G HN 0.941 nan 8.290 nan 0.000 0.566 238 P HA 0.418 nan 4.420 nan 0.000 0.266 238 P C -0.278 177.001 177.300 -0.036 0.000 1.195 238 P CA 0.375 63.471 63.100 -0.008 0.000 0.768 238 P CB 0.936 32.621 31.700 -0.024 0.000 0.838 239 S N 0.726 116.407 115.700 -0.031 0.000 2.568 239 S HA 0.594 5.042 4.470 -0.037 0.000 0.293 239 S C -0.767 173.655 174.600 -0.297 0.000 1.089 239 S CA -0.640 57.462 58.200 -0.164 0.000 0.945 239 S CB 1.480 64.633 63.200 -0.077 0.000 1.077 239 S HN 0.108 nan 8.310 nan 0.000 0.485 240 V N 2.792 122.362 119.914 -0.572 0.000 2.540 240 V HA 0.642 4.740 4.120 -0.037 0.000 0.302 240 V C -1.463 174.102 176.094 -0.883 0.000 1.035 240 V CA -0.551 61.454 62.300 -0.492 0.000 0.873 240 V CB 1.081 32.745 31.823 -0.266 0.000 0.992 240 V HN 0.788 nan 8.190 nan 0.000 0.428 241 F N 4.515 124.470 119.950 0.009 0.000 2.556 241 F HA 0.739 5.249 4.527 -0.028 0.000 0.314 241 F C -0.516 175.163 175.800 -0.201 0.000 1.106 241 F CA -0.820 57.105 58.000 -0.125 0.000 0.911 241 F CB 1.958 40.925 39.000 -0.055 0.000 1.190 241 F HN 0.279 nan 8.300 nan 0.000 0.448 242 L N 3.724 124.795 121.223 -0.254 0.000 2.356 242 L HA 0.687 5.004 4.340 -0.037 0.000 0.277 242 L C -1.646 174.989 176.870 -0.392 0.000 0.996 242 L CA -0.685 54.061 54.840 -0.157 0.000 0.822 242 L CB 0.962 43.006 42.059 -0.024 0.000 1.256 242 L HN 0.399 nan 8.230 nan 0.000 0.413 243 F N 5.812 125.851 119.950 0.149 0.000 2.508 243 F HA 0.705 5.210 4.527 -0.038 0.000 0.325 243 F C -1.944 173.865 175.800 0.015 0.000 1.090 243 F CA -1.813 56.239 58.000 0.087 0.000 0.945 243 F CB 1.340 40.369 39.000 0.048 0.000 1.156 243 F HN 0.393 nan 8.300 nan 0.000 0.463 244 P HA 0.223 nan 4.420 nan 0.000 0.277 244 P C -2.723 174.377 177.300 -0.334 0.000 1.271 244 P CA -1.381 61.621 63.100 -0.163 0.000 0.795 244 P CB 0.419 32.156 31.700 0.062 0.000 1.101 245 P HA 0.207 nan 4.420 nan 0.000 0.276 245 P C -0.430 176.665 177.300 -0.342 0.000 1.261 245 P CA -0.316 62.450 63.100 -0.557 0.000 0.800 245 P CB 0.668 31.877 31.700 -0.818 0.000 1.066 246 K N 1.763 122.024 120.400 -0.232 0.000 2.412 246 K HA 0.084 4.382 4.320 -0.037 0.000 0.281 246 K C -1.622 174.905 176.600 -0.121 0.000 1.027 246 K CA -1.143 55.063 56.287 -0.134 0.000 0.989 246 K CB -0.200 32.238 32.500 -0.103 0.000 0.935 246 K HN 0.283 nan 8.250 nan 0.000 0.475 247 P HA -0.225 nan 4.420 nan 0.000 0.216 247 P C 0.669 177.972 177.300 0.005 0.000 1.154 247 P CA 1.363 64.464 63.100 0.002 0.000 0.865 247 P CB 0.278 32.001 31.700 0.038 0.000 0.789 248 K N -0.634 119.762 120.400 -0.006 0.000 2.097 248 K HA -0.116 4.182 4.320 -0.037 0.000 0.206 248 K C 1.675 178.279 176.600 0.006 0.000 1.049 248 K CA 1.306 57.596 56.287 0.005 0.000 0.933 248 K CB -1.087 31.412 32.500 -0.002 0.000 0.717 248 K HN 0.092 nan 8.250 nan 0.000 0.442 249 D N -0.677 119.703 120.400 -0.033 0.000 2.149 249 D HA -0.138 4.480 4.640 -0.037 0.000 0.198 249 D C 1.666 177.974 176.300 0.013 0.000 0.990 249 D CA 1.804 55.781 54.000 -0.039 0.000 0.839 249 D CB -0.345 40.378 40.800 -0.128 0.000 0.948 249 D HN 0.436 nan 8.370 nan 0.000 0.460 250 T N -1.755 112.794 114.554 -0.007 0.000 3.055 250 T HA 0.011 4.339 4.350 -0.037 0.000 0.265 250 T C 1.961 176.791 174.700 0.218 0.000 1.111 250 T CA 0.378 62.535 62.100 0.095 0.000 1.118 250 T CB -0.225 68.696 68.868 0.087 0.000 0.909 250 T HN 0.129 nan 8.240 nan 0.000 0.501 251 L N -0.639 120.667 121.223 0.138 0.000 2.585 251 L HA 0.473 4.791 4.340 -0.037 0.000 0.226 251 L C 0.640 177.549 176.870 0.064 0.000 1.113 251 L CA 0.104 55.004 54.840 0.100 0.000 0.876 251 L CB -0.066 42.035 42.059 0.069 0.000 1.072 251 L HN 0.252 nan 8.230 nan 0.000 0.468 252 M N -0.448 119.198 119.600 0.077 0.000 2.142 252 M HA 0.186 4.644 4.480 -0.037 0.000 0.299 252 M C 0.544 176.827 176.300 -0.029 0.000 0.960 252 M CA -0.355 54.955 55.300 0.017 0.000 0.920 252 M CB 2.886 35.501 32.600 0.024 0.000 1.541 252 M HN -0.141 nan 8.290 nan 0.000 0.429 253 I N 2.068 122.526 120.570 -0.187 0.000 2.423 253 I HA -0.237 3.911 4.170 -0.037 0.000 0.254 253 I C 2.275 178.316 176.117 -0.127 0.000 1.151 253 I CA 2.093 63.154 61.300 -0.398 0.000 1.421 253 I CB 0.187 38.010 38.000 -0.295 0.000 1.079 253 I HN 0.850 nan 8.210 nan 0.000 0.431 254 S N 0.188 115.865 115.700 -0.038 0.000 2.481 254 S HA 0.034 4.482 4.470 -0.037 0.000 0.231 254 S C 1.201 175.828 174.600 0.045 0.000 0.996 254 S CA -0.036 58.166 58.200 0.004 0.000 0.942 254 S CB -0.313 62.884 63.200 -0.005 0.000 0.768 254 S HN 0.264 nan 8.310 nan 0.000 0.520 255 R N 1.068 121.623 120.500 0.092 0.000 2.549 255 R HA 0.475 4.793 4.340 -0.037 0.000 0.267 255 R C -0.696 175.677 176.300 0.121 0.000 1.045 255 R CA -0.159 55.990 56.100 0.083 0.000 1.115 255 R CB 0.212 30.549 30.300 0.062 0.000 1.121 255 R HN 0.107 nan 8.270 nan 0.000 0.543 256 T N 3.765 118.316 114.554 -0.005 0.000 2.912 256 T HA 0.294 4.622 4.350 -0.037 0.000 0.326 256 T C -2.326 172.259 174.700 -0.192 0.000 1.080 256 T CA -1.347 60.699 62.100 -0.090 0.000 1.000 256 T CB 1.562 70.386 68.868 -0.073 0.000 1.008 256 T HN 0.364 nan 8.240 nan 0.000 0.473 257 P HA 0.432 nan 4.420 nan 0.000 0.279 257 P C -0.806 176.276 177.300 -0.363 0.000 1.239 257 P CA -0.515 62.363 63.100 -0.370 0.000 0.789 257 P CB 1.318 32.731 31.700 -0.480 0.000 0.933 258 E N 0.737 120.723 120.200 -0.358 0.000 2.356 258 E HA 0.467 4.795 4.350 -0.037 0.000 0.275 258 E C -1.064 175.321 176.600 -0.360 0.000 0.904 258 E CA -1.179 55.018 56.400 -0.338 0.000 0.757 258 E CB 2.178 31.729 29.700 -0.248 0.000 1.232 258 E HN 0.061 nan 8.360 nan 0.000 0.442 259 V N 1.802 121.502 119.914 -0.357 0.000 2.472 259 V HA 0.388 4.486 4.120 -0.037 0.000 0.290 259 V C -0.373 175.722 176.094 0.001 0.000 1.037 259 V CA -0.327 61.848 62.300 -0.208 0.000 0.908 259 V CB 1.789 33.501 31.823 -0.185 0.000 0.985 259 V HN 0.721 nan 8.190 nan 0.000 0.454 260 T N 3.540 118.207 114.554 0.188 0.000 2.792 260 T HA 0.297 4.625 4.350 -0.037 0.000 0.280 260 T C -0.607 174.371 174.700 0.462 0.000 0.990 260 T CA -0.272 62.002 62.100 0.290 0.000 0.960 260 T CB 1.159 70.137 68.868 0.184 0.000 0.939 260 T HN 0.732 nan 8.240 nan 0.000 0.439 261 c N 4.856 123.728 118.600 0.453 0.000 2.264 261 c HA 0.723 5.271 4.570 -0.037 0.000 0.324 261 c C -0.194 174.086 174.090 0.316 0.000 1.267 261 c CA -0.296 56.221 56.329 0.312 0.000 1.618 261 c CB -1.147 41.416 42.510 0.089 0.000 2.278 261 c HN 0.739 nan 8.230 nan 0.000 0.499 262 V N 7.096 127.243 119.914 0.388 0.000 2.459 262 V HA 0.533 4.631 4.120 -0.037 0.000 0.295 262 V C -0.227 176.090 176.094 0.372 0.000 1.029 262 V CA -0.426 62.115 62.300 0.402 0.000 0.874 262 V CB 1.651 33.778 31.823 0.506 0.000 0.985 262 V HN 0.664 nan 8.190 nan 0.000 0.438 263 V N 5.697 125.812 119.914 0.336 0.000 2.409 263 V HA 0.602 4.700 4.120 -0.037 0.000 0.291 263 V C -0.061 176.172 176.094 0.232 0.000 1.020 263 V CA -0.547 61.891 62.300 0.229 0.000 0.848 263 V CB 1.757 33.678 31.823 0.162 0.000 0.990 263 V HN 0.767 nan 8.190 nan 0.000 0.430 264 V N 0.676 120.729 119.914 0.231 0.000 3.019 264 V HA 0.749 4.847 4.120 -0.037 0.000 0.317 264 V C 0.014 176.193 176.094 0.142 0.000 1.094 264 V CA -0.801 61.628 62.300 0.215 0.000 1.000 264 V CB 1.679 33.668 31.823 0.278 0.000 1.060 264 V HN 0.792 nan 8.190 nan 0.000 0.443 265 D N -0.159 120.306 120.400 0.108 0.000 2.746 265 D HA -0.130 4.488 4.640 -0.037 0.000 0.236 265 D C -0.143 176.178 176.300 0.035 0.000 1.129 265 D CA 0.937 54.967 54.000 0.050 0.000 0.691 265 D CB -1.307 39.523 40.800 0.049 0.000 1.077 265 D HN 0.647 nan 8.370 nan 0.000 0.432 266 V N 0.958 120.917 119.914 0.075 0.000 2.461 266 V HA 0.272 4.370 4.120 -0.037 0.000 0.275 266 V C 1.221 177.354 176.094 0.065 0.000 1.047 266 V CA -0.236 62.122 62.300 0.097 0.000 0.955 266 V CB 1.571 33.504 31.823 0.182 0.000 0.988 266 V HN 0.402 nan 8.190 nan 0.000 0.471 267 S N 3.152 118.870 115.700 0.030 0.000 2.593 267 S HA 0.162 4.610 4.470 -0.037 0.000 0.269 267 S C 0.953 175.601 174.600 0.080 0.000 1.334 267 S CA -0.090 58.089 58.200 -0.036 0.000 1.015 267 S CB 0.264 63.453 63.200 -0.018 0.000 0.912 267 S HN 0.752 nan 8.310 nan 0.000 0.541 268 H N 0.807 119.849 119.070 -0.046 0.000 2.428 268 H HA -0.032 4.501 4.556 -0.039 0.000 0.296 268 H C 1.624 176.999 175.328 0.079 0.000 1.062 268 H CA 1.466 57.514 56.048 0.001 0.000 1.350 268 H CB 0.188 29.889 29.762 -0.103 0.000 1.403 268 H HN 0.720 nan 8.280 nan 0.000 0.533 269 E N 0.308 120.604 120.200 0.160 0.000 2.152 269 E HA -0.057 4.271 4.350 -0.037 0.000 0.192 269 E C 0.019 176.674 176.600 0.092 0.000 0.983 269 E CA 0.844 57.304 56.400 0.101 0.000 0.818 269 E CB 0.359 30.094 29.700 0.058 0.000 0.758 269 E HN 0.340 nan 8.360 nan 0.000 0.467 270 D N 0.138 120.597 120.400 0.098 0.000 2.513 270 D HA 0.080 4.698 4.640 -0.037 0.000 0.295 270 D C -1.962 174.404 176.300 0.110 0.000 1.202 270 D CA -1.080 52.966 54.000 0.078 0.000 0.849 270 D CB 1.360 42.186 40.800 0.042 0.000 1.116 270 D HN 0.058 nan 8.370 nan 0.000 0.502 271 P HA -0.062 nan 4.420 nan 0.000 0.231 271 P C 0.497 177.836 177.300 0.065 0.000 1.168 271 P CA 0.347 63.555 63.100 0.179 0.000 0.779 271 P CB 0.973 32.795 31.700 0.204 0.000 0.844 272 E N 0.687 120.909 120.200 0.038 0.000 2.344 272 E HA 0.279 4.607 4.350 -0.037 0.000 0.270 272 E C -1.026 175.564 176.600 -0.018 0.000 1.021 272 E CA -0.315 56.090 56.400 0.009 0.000 0.887 272 E CB 0.562 30.267 29.700 0.008 0.000 0.997 272 E HN -0.170 nan 8.360 nan 0.000 0.429 273 V N 4.900 124.790 119.914 -0.039 0.000 2.709 273 V HA 0.339 4.437 4.120 -0.037 0.000 0.308 273 V C -0.512 175.475 176.094 -0.178 0.000 1.062 273 V CA -0.872 61.334 62.300 -0.158 0.000 0.901 273 V CB 1.869 33.559 31.823 -0.222 0.000 1.003 273 V HN 0.655 nan 8.190 nan 0.000 0.425 274 K N 3.317 123.563 120.400 -0.258 0.000 2.292 274 K HA 0.702 5.000 4.320 -0.037 0.000 0.257 274 K C -1.788 174.635 176.600 -0.294 0.000 0.940 274 K CA -0.453 55.749 56.287 -0.141 0.000 0.811 274 K CB 1.298 33.766 32.500 -0.054 0.000 1.120 274 K HN 0.470 nan 8.250 nan 0.000 0.428 275 F N 2.134 122.096 119.950 0.020 0.000 2.469 275 F HA 0.400 4.933 4.527 0.011 0.000 0.332 275 F C -0.260 175.530 175.800 -0.016 0.000 1.103 275 F CA -0.776 57.206 58.000 -0.029 0.000 0.979 275 F CB 1.902 40.927 39.000 0.042 0.000 1.137 275 F HN 0.507 nan 8.300 nan 0.000 0.463 276 N N 1.973 120.702 118.700 0.049 0.000 2.352 276 N HA 0.423 5.141 4.740 -0.037 0.000 0.291 276 N C -1.874 173.512 175.510 -0.207 0.000 1.040 276 N CA -0.588 52.432 53.050 -0.050 0.000 0.864 276 N CB 1.331 39.809 38.487 -0.016 0.000 1.440 276 N HN 0.447 nan 8.380 nan 0.000 0.483 277 W N 1.943 123.023 121.300 -0.367 0.000 2.627 277 W HA 0.543 5.190 4.660 -0.022 0.000 0.339 277 W C -0.839 175.322 176.519 -0.595 0.000 1.058 277 W CA -0.386 56.795 57.345 -0.273 0.000 1.223 277 W CB 0.943 30.342 29.460 -0.101 0.000 1.389 277 W HN 0.364 nan 8.180 nan 0.000 0.541 278 Y N 0.756 121.213 120.300 0.262 0.000 2.524 278 Y HA 0.630 5.148 4.550 -0.053 0.000 0.347 278 Y C -0.517 175.421 175.900 0.064 0.000 1.005 278 Y CA -1.573 56.592 58.100 0.107 0.000 1.025 278 Y CB 1.593 40.078 38.460 0.041 0.000 1.275 278 Y HN -0.034 nan 8.280 nan 0.000 0.460 279 V N 2.414 122.382 119.914 0.090 0.000 2.349 279 V HA 0.270 4.368 4.120 -0.037 0.000 0.284 279 V C -0.700 175.326 176.094 -0.113 0.000 1.014 279 V CA -0.964 61.237 62.300 -0.164 0.000 0.826 279 V CB 1.047 32.753 31.823 -0.195 0.000 1.009 279 V HN 0.913 nan 8.190 nan 0.000 0.431 280 D N 4.370 124.684 120.400 -0.142 0.000 2.772 280 D HA -0.181 4.436 4.640 -0.037 0.000 0.233 280 D C 1.353 177.637 176.300 -0.026 0.000 1.143 280 D CA 2.149 56.099 54.000 -0.084 0.000 0.700 280 D CB -1.086 39.662 40.800 -0.087 0.000 1.076 280 D HN 1.353 nan 8.370 nan 0.000 0.430 281 G N -2.514 106.294 108.800 0.013 0.000 2.225 281 G HA2 -0.319 3.619 3.960 -0.037 0.000 0.254 281 G HA3 -0.319 3.619 3.960 -0.037 0.000 0.254 281 G C 0.390 175.366 174.900 0.127 0.000 0.988 281 G CA 0.140 45.252 45.100 0.020 0.000 0.625 281 G HN 0.705 nan 8.290 nan 0.000 0.527 282 V N 2.003 121.995 119.914 0.129 0.000 2.385 282 V HA 0.434 4.532 4.120 -0.037 0.000 0.269 282 V C 0.758 176.948 176.094 0.161 0.000 1.043 282 V CA -0.194 62.189 62.300 0.138 0.000 0.906 282 V CB 1.451 33.312 31.823 0.063 0.000 0.995 282 V HN 0.496 nan 8.190 nan 0.000 0.467 283 E N 4.700 125.007 120.200 0.179 0.000 2.414 283 E HA 0.303 4.631 4.350 -0.037 0.000 0.263 283 E C -0.405 176.036 176.600 -0.266 0.000 1.000 283 E CA -0.325 55.964 56.400 -0.185 0.000 0.914 283 E CB 1.090 30.642 29.700 -0.246 0.000 0.948 283 E HN 0.623 nan 8.360 nan 0.000 0.444 284 V N 2.154 121.841 119.914 -0.378 0.000 2.960 284 V HA 0.450 4.548 4.120 -0.037 0.000 0.315 284 V C -0.544 175.212 176.094 -0.563 0.000 1.087 284 V CA -0.681 61.426 62.300 -0.322 0.000 0.982 284 V CB 1.742 33.500 31.823 -0.108 0.000 1.039 284 V HN 0.851 nan 8.190 nan 0.000 0.437 285 H N 1.442 120.501 119.070 -0.017 0.000 2.649 285 H HA 0.303 4.834 4.556 -0.042 0.000 0.258 285 H C 0.972 176.277 175.328 -0.038 0.000 1.165 285 H CA 0.221 56.263 56.048 -0.011 0.000 1.006 285 H CB 0.088 29.850 29.762 0.000 0.000 1.743 285 H HN 0.812 nan 8.280 nan 0.000 0.609 286 N N 0.723 119.408 118.700 -0.025 0.000 2.322 286 N HA 0.098 4.816 4.740 -0.037 0.000 0.194 286 N C 0.550 175.969 175.510 -0.152 0.000 1.126 286 N CA 0.096 53.107 53.050 -0.065 0.000 0.845 286 N CB 0.399 38.842 38.487 -0.074 0.000 0.976 286 N HN 0.175 nan 8.380 nan 0.000 0.475 287 A N 1.117 123.807 122.820 -0.216 0.000 2.445 287 A HA 0.332 4.630 4.320 -0.037 0.000 0.242 287 A C 0.166 177.669 177.584 -0.136 0.000 1.075 287 A CA 0.005 51.849 52.037 -0.321 0.000 0.777 287 A CB 0.477 19.221 19.000 -0.426 0.000 1.013 287 A HN 0.128 nan 8.150 nan 0.000 0.493 288 K N 1.682 121.993 120.400 -0.149 0.000 2.376 288 K HA 0.429 4.727 4.320 -0.037 0.000 0.257 288 K C -0.810 175.734 176.600 -0.093 0.000 0.939 288 K CA -0.302 55.933 56.287 -0.087 0.000 0.809 288 K CB 1.831 34.278 32.500 -0.087 0.000 1.121 288 K HN 0.688 nan 8.250 nan 0.000 0.425 289 T N 2.775 117.297 114.554 -0.053 0.000 2.845 289 T HA 0.289 4.617 4.350 -0.037 0.000 0.288 289 T C 0.235 174.919 174.700 -0.027 0.000 0.980 289 T CA -0.525 61.537 62.100 -0.063 0.000 1.071 289 T CB 1.096 69.987 68.868 0.038 0.000 0.941 289 T HN 0.164 nan 8.240 nan 0.000 0.487 290 K N 2.821 123.205 120.400 -0.026 0.000 2.098 290 K HA 0.381 4.679 4.320 -0.037 0.000 0.261 290 K C -2.432 174.177 176.600 0.016 0.000 0.987 290 K CA -1.848 54.435 56.287 -0.006 0.000 0.916 290 K CB 0.463 32.961 32.500 -0.004 0.000 1.039 290 K HN 0.312 nan 8.250 nan 0.000 0.455 291 P HA -0.023 nan 4.420 nan 0.000 0.268 291 P C -0.785 176.512 177.300 -0.004 0.000 1.205 291 P CA -0.166 62.931 63.100 -0.005 0.000 0.771 291 P CB 0.408 32.103 31.700 -0.008 0.000 0.858 292 R N 1.620 122.086 120.500 -0.056 0.000 2.697 292 R HA 0.081 4.399 4.340 -0.037 0.000 0.265 292 R C -0.143 176.163 176.300 0.009 0.000 1.009 292 R CA 0.084 56.132 56.100 -0.087 0.000 1.099 292 R CB 0.305 30.346 30.300 -0.432 0.000 0.965 292 R HN 0.461 nan 8.270 nan 0.000 0.428 293 E N 1.764 122.050 120.200 0.142 0.000 2.218 293 E HA 0.081 4.409 4.350 -0.037 0.000 0.263 293 E C -1.228 175.572 176.600 0.334 0.000 0.879 293 E CA -0.882 55.633 56.400 0.193 0.000 0.762 293 E CB 1.447 31.225 29.700 0.130 0.000 1.166 293 E HN 0.598 nan 8.360 nan 0.000 0.415 294 E N 3.005 123.411 120.200 0.343 0.000 2.414 294 E HA -0.006 4.322 4.350 -0.037 0.000 0.263 294 E C -0.850 175.847 176.600 0.161 0.000 1.000 294 E CA 0.382 56.952 56.400 0.284 0.000 0.914 294 E CB 0.602 30.433 29.700 0.219 0.000 0.948 294 E HN 0.357 nan 8.360 nan 0.000 0.444 295 Q N 2.761 122.619 119.800 0.097 0.000 2.306 295 Q HA 0.099 4.417 4.340 -0.037 0.000 0.269 295 Q C 0.283 176.329 176.000 0.077 0.000 1.053 295 Q CA -0.601 55.258 55.803 0.094 0.000 0.879 295 Q CB 0.395 29.184 28.738 0.086 0.000 1.344 295 Q HN 0.814 nan 8.270 nan 0.000 0.464 296 Y N 2.366 122.670 120.300 0.007 0.000 2.315 296 Y HA -0.238 4.289 4.550 -0.037 0.000 0.288 296 Y C 1.287 177.177 175.900 -0.016 0.000 1.154 296 Y CA 2.315 60.415 58.100 0.000 0.000 1.229 296 Y CB 0.214 38.674 38.460 0.001 0.000 0.980 296 Y HN 0.661 nan 8.280 nan 0.000 0.540 297 N N -0.808 117.822 118.700 -0.116 0.000 2.313 297 N HA -0.010 4.708 4.740 -0.037 0.000 0.207 297 N C -0.049 175.323 175.510 -0.230 0.000 1.141 297 N CA 0.840 53.763 53.050 -0.211 0.000 0.830 297 N CB -0.267 38.197 38.487 -0.039 0.000 1.008 297 N HN 0.193 nan 8.380 nan 0.000 0.481 298 S N -1.181 114.381 115.700 -0.231 0.000 3.748 298 S HA -0.145 4.303 4.470 -0.037 0.000 0.329 298 S C 0.123 174.308 174.600 -0.692 0.000 1.104 298 S CA 1.016 59.043 58.200 -0.289 0.000 0.954 298 S CB -2.327 60.748 63.200 -0.207 0.000 0.910 298 S HN 0.913 nan 8.310 nan 0.000 0.494 299 T N -2.090 112.167 114.554 -0.494 0.000 2.831 299 T HA 0.813 5.141 4.350 -0.037 0.000 0.287 299 T C -0.786 173.718 174.700 -0.326 0.000 1.070 299 T CA -0.808 60.978 62.100 -0.525 0.000 1.010 299 T CB 1.228 69.961 68.868 -0.225 0.000 1.264 299 T HN 0.060 nan 8.240 nan 0.000 0.532 300 Y N -0.302 120.003 120.300 0.010 0.000 2.487 300 Y HA 0.717 5.242 4.550 -0.040 0.000 0.337 300 Y C 0.593 176.544 175.900 0.085 0.000 1.076 300 Y CA -1.377 56.774 58.100 0.084 0.000 1.115 300 Y CB 1.672 40.202 38.460 0.117 0.000 1.235 300 Y HN 0.669 nan 8.280 nan 0.000 0.468 301 R N 1.439 122.118 120.500 0.299 0.000 2.393 301 R HA 0.750 5.068 4.340 -0.037 0.000 0.315 301 R C -2.148 174.278 176.300 0.209 0.000 0.952 301 R CA -0.506 55.726 56.100 0.220 0.000 0.842 301 R CB 0.917 31.323 30.300 0.175 0.000 1.163 301 R HN 0.565 nan 8.270 nan 0.000 0.450 302 V N 5.293 125.344 119.914 0.230 0.000 2.487 302 V HA 0.446 4.544 4.120 -0.037 0.000 0.298 302 V C -0.528 175.748 176.094 0.303 0.000 1.028 302 V CA -0.768 61.681 62.300 0.249 0.000 0.860 302 V CB 1.913 33.911 31.823 0.293 0.000 0.991 302 V HN 0.487 nan 8.190 nan 0.000 0.427 303 V N 3.208 123.226 119.914 0.175 0.000 2.628 303 V HA 0.670 4.768 4.120 -0.037 0.000 0.306 303 V C -0.040 175.965 176.094 -0.148 0.000 1.045 303 V CA -0.385 61.963 62.300 0.080 0.000 0.905 303 V CB 2.122 33.984 31.823 0.065 0.000 0.997 303 V HN 0.852 nan 8.190 nan 0.000 0.436 304 S N 3.111 118.618 115.700 -0.323 0.000 2.502 304 S HA 0.771 5.219 4.470 -0.037 0.000 0.304 304 S C -1.060 173.524 174.600 -0.026 0.000 1.097 304 S CA -0.448 57.504 58.200 -0.414 0.000 1.045 304 S CB 1.551 64.097 63.200 -1.090 0.000 1.019 304 S HN 0.487 nan 8.310 nan 0.000 0.481 305 V N 5.475 125.322 119.914 -0.112 0.000 2.495 305 V HA 0.595 4.693 4.120 -0.037 0.000 0.298 305 V C -0.636 175.221 176.094 -0.396 0.000 1.031 305 V CA -0.771 61.427 62.300 -0.170 0.000 0.871 305 V CB 1.393 33.132 31.823 -0.139 0.000 0.988 305 V HN 0.804 nan 8.190 nan 0.000 0.432 306 L N 5.628 126.479 121.223 -0.620 0.000 2.316 306 L HA 0.625 4.943 4.340 -0.037 0.000 0.280 306 L C 0.575 177.157 176.870 -0.480 0.000 1.006 306 L CA 0.158 54.533 54.840 -0.776 0.000 0.836 306 L CB 1.827 43.005 42.059 -1.470 0.000 1.221 306 L HN 0.852 nan 8.230 nan 0.000 0.418 307 T N 2.487 116.839 114.554 -0.337 0.000 2.919 307 T HA 0.519 4.847 4.350 -0.037 0.000 0.302 307 T C 0.178 174.744 174.700 -0.223 0.000 1.031 307 T CA -0.233 61.713 62.100 -0.257 0.000 1.127 307 T CB 0.959 69.719 68.868 -0.181 0.000 0.952 307 T HN 0.680 nan 8.240 nan 0.000 0.540 308 V N 1.049 120.824 119.914 -0.232 0.000 2.960 308 V HA 0.653 4.751 4.120 -0.037 0.000 0.315 308 V C -0.292 175.747 176.094 -0.092 0.000 1.087 308 V CA -1.577 60.649 62.300 -0.123 0.000 0.982 308 V CB 1.538 33.224 31.823 -0.228 0.000 1.039 308 V HN 0.944 nan 8.190 nan 0.000 0.437 309 L N 2.669 123.929 121.223 0.062 0.000 2.360 309 L HA 0.358 4.676 4.340 -0.037 0.000 0.276 309 L C 1.552 178.506 176.870 0.141 0.000 1.121 309 L CA -0.237 54.668 54.840 0.107 0.000 0.845 309 L CB 0.656 42.805 42.059 0.150 0.000 1.143 309 L HN 0.889 nan 8.230 nan 0.000 0.452 310 H N 1.484 120.605 119.070 0.085 0.000 2.292 310 H HA -0.278 4.257 4.556 -0.036 0.000 0.292 310 H C 1.784 177.209 175.328 0.162 0.000 1.100 310 H CA 2.212 58.325 56.048 0.109 0.000 1.238 310 H CB -0.072 29.729 29.762 0.065 0.000 1.355 310 H HN 0.588 nan 8.280 nan 0.000 0.484 311 Q N 0.424 120.386 119.800 0.271 0.000 2.061 311 Q HA -0.138 4.180 4.340 -0.037 0.000 0.204 311 Q C 1.930 178.039 176.000 0.181 0.000 0.984 311 Q CA 1.661 57.573 55.803 0.182 0.000 0.846 311 Q CB -0.282 28.533 28.738 0.128 0.000 0.902 311 Q HN 0.478 nan 8.270 nan 0.000 0.421 312 D N -0.478 120.047 120.400 0.208 0.000 2.116 312 D HA -0.188 4.430 4.640 -0.037 0.000 0.193 312 D C 1.292 177.772 176.300 0.300 0.000 0.998 312 D CA 0.937 55.074 54.000 0.229 0.000 0.836 312 D CB -0.396 40.577 40.800 0.289 0.000 0.951 312 D HN 0.386 nan 8.370 nan 0.000 0.449 313 W N 1.185 122.598 121.300 0.188 0.000 2.379 313 W HA -0.109 4.527 4.660 -0.040 0.000 0.307 313 W C 1.812 178.401 176.519 0.116 0.000 1.200 313 W CA 0.701 58.144 57.345 0.164 0.000 1.297 313 W CB -0.433 29.037 29.460 0.017 0.000 1.140 313 W HN -0.010 nan 8.180 nan 0.000 0.507 314 L N 0.805 122.140 121.223 0.187 0.000 2.131 314 L HA -0.235 4.083 4.340 -0.037 0.000 0.210 314 L C 1.787 178.644 176.870 -0.022 0.000 1.092 314 L CA 1.555 56.440 54.840 0.075 0.000 0.759 314 L CB -1.010 41.140 42.059 0.152 0.000 0.903 314 L HN 0.039 nan 8.230 nan 0.000 0.435 315 N N -0.443 118.259 118.700 0.003 0.000 2.515 315 N HA 0.006 4.724 4.740 -0.037 0.000 0.185 315 N C 1.075 176.542 175.510 -0.070 0.000 1.109 315 N CA 0.484 53.524 53.050 -0.016 0.000 0.903 315 N CB 0.273 38.770 38.487 0.017 0.000 0.969 315 N HN 0.429 nan 8.380 nan 0.000 0.450 316 G N 1.335 110.045 108.800 -0.150 0.000 2.132 316 G HA2 -0.265 3.673 3.960 -0.037 0.000 0.228 316 G HA3 -0.265 3.673 3.960 -0.037 0.000 0.228 316 G C -0.102 174.715 174.900 -0.139 0.000 1.000 316 G CA -0.317 44.660 45.100 -0.204 0.000 0.693 316 G HN 0.198 nan 8.290 nan 0.000 0.515 317 K N 0.297 120.654 120.400 -0.072 0.000 2.380 317 K HA 0.239 4.537 4.320 -0.037 0.000 0.267 317 K C 0.414 176.936 176.600 -0.130 0.000 0.990 317 K CA 0.043 56.269 56.287 -0.103 0.000 0.946 317 K CB 0.808 33.236 32.500 -0.119 0.000 0.937 317 K HN 0.453 nan 8.250 nan 0.000 0.491 318 E N 2.149 122.235 120.200 -0.190 0.000 2.197 318 E HA 0.130 4.458 4.350 -0.037 0.000 0.281 318 E C -1.397 175.089 176.600 -0.190 0.000 0.995 318 E CA -0.521 55.826 56.400 -0.089 0.000 0.808 318 E CB 0.572 30.240 29.700 -0.053 0.000 1.093 318 E HN 0.277 nan 8.360 nan 0.000 0.394 319 Y N 3.224 123.638 120.300 0.190 0.000 2.328 319 Y HA 0.288 4.814 4.550 -0.040 0.000 0.337 319 Y C 0.118 176.178 175.900 0.267 0.000 0.966 319 Y CA -0.726 57.550 58.100 0.294 0.000 1.136 319 Y CB 1.422 40.126 38.460 0.406 0.000 1.170 319 Y HN 0.331 nan 8.280 nan 0.000 0.470 320 K N 3.353 123.975 120.400 0.369 0.000 2.323 320 K HA 0.632 4.930 4.320 -0.037 0.000 0.259 320 K C -1.503 175.169 176.600 0.120 0.000 0.947 320 K CA -0.566 55.858 56.287 0.228 0.000 0.819 320 K CB 1.253 33.861 32.500 0.180 0.000 1.109 320 K HN 0.814 nan 8.250 nan 0.000 0.429 321 c N 5.196 123.696 118.600 -0.166 0.000 2.298 321 c HA 0.489 5.037 4.570 -0.037 0.000 0.323 321 c C -0.769 173.173 174.090 -0.246 0.000 1.284 321 c CA -0.641 55.347 56.329 -0.567 0.000 1.577 321 c CB -0.045 41.934 42.510 -0.885 0.000 2.249 321 c HN 0.975 nan 8.230 nan 0.000 0.497 322 K N 5.301 125.604 120.400 -0.162 0.000 2.307 322 K HA 0.697 4.995 4.320 -0.037 0.000 0.263 322 K C -1.350 175.165 176.600 -0.141 0.000 0.973 322 K CA -0.432 55.814 56.287 -0.069 0.000 0.846 322 K CB 1.379 33.933 32.500 0.090 0.000 1.100 322 K HN 0.628 nan 8.250 nan 0.000 0.438 323 V N 3.077 122.880 119.914 -0.184 0.000 2.417 323 V HA 0.334 4.432 4.120 -0.037 0.000 0.291 323 V C -0.581 175.378 176.094 -0.225 0.000 1.024 323 V CA -0.648 61.471 62.300 -0.302 0.000 0.861 323 V CB 1.710 33.343 31.823 -0.316 0.000 0.985 323 V HN 0.796 nan 8.190 nan 0.000 0.436 324 S N 5.059 120.613 115.700 -0.243 0.000 2.482 324 S HA 0.620 5.068 4.470 -0.037 0.000 0.303 324 S C -0.560 173.948 174.600 -0.153 0.000 1.091 324 S CA -0.727 57.382 58.200 -0.152 0.000 1.057 324 S CB 1.317 64.457 63.200 -0.100 0.000 1.031 324 S HN 0.853 nan 8.310 nan 0.000 0.485 325 N N 1.108 119.747 118.700 -0.101 0.000 2.504 325 N HA 0.178 4.896 4.740 -0.037 0.000 0.268 325 N C 0.131 175.616 175.510 -0.043 0.000 1.184 325 N CA -0.511 52.495 53.050 -0.073 0.000 0.875 325 N CB 1.261 39.703 38.487 -0.074 0.000 1.630 325 N HN 0.224 nan 8.380 nan 0.000 0.486 326 K N 1.576 121.961 120.400 -0.024 0.000 2.160 326 K HA -0.044 4.254 4.320 -0.037 0.000 0.206 326 K C 1.423 178.015 176.600 -0.013 0.000 1.047 326 K CA 1.511 57.789 56.287 -0.013 0.000 0.930 326 K CB -0.454 32.046 32.500 -0.001 0.000 0.720 326 K HN 0.642 nan 8.250 nan 0.000 0.450 327 A N 0.437 123.249 122.820 -0.013 0.000 2.206 327 A HA 0.075 4.372 4.320 -0.037 0.000 0.211 327 A C 0.845 178.415 177.584 -0.023 0.000 1.158 327 A CA 0.135 52.164 52.037 -0.014 0.000 0.761 327 A CB -0.091 18.903 19.000 -0.009 0.000 0.801 327 A HN 0.128 nan 8.150 nan 0.000 0.473 328 L N 0.964 122.168 121.223 -0.031 0.000 2.264 328 L HA 0.241 4.559 4.340 -0.037 0.000 0.289 328 L C -1.006 175.843 176.870 -0.034 0.000 1.044 328 L CA -1.750 53.066 54.840 -0.039 0.000 0.807 328 L CB 1.378 43.404 42.059 -0.055 0.000 1.192 328 L HN 0.146 nan 8.230 nan 0.000 0.425 329 P HA -0.087 nan 4.420 nan 0.000 0.221 329 P C 0.113 177.395 177.300 -0.029 0.000 1.145 329 P CA 0.767 63.852 63.100 -0.026 0.000 0.795 329 P CB 0.540 32.225 31.700 -0.024 0.000 0.775 330 A N -1.021 121.777 122.820 -0.037 0.000 2.612 330 A HA 0.629 4.927 4.320 -0.037 0.000 0.293 330 A C -3.095 174.458 177.584 -0.052 0.000 1.075 330 A CA -1.461 50.552 52.037 -0.039 0.000 0.680 330 A CB 0.437 19.415 19.000 -0.037 0.000 1.279 330 A HN -0.203 nan 8.150 nan 0.000 0.411 331 P HA 0.419 nan 4.420 nan 0.000 0.269 331 P C -0.816 176.437 177.300 -0.078 0.000 1.215 331 P CA 0.152 63.211 63.100 -0.069 0.000 0.780 331 P CB 0.362 32.029 31.700 -0.054 0.000 0.898 332 I N 2.260 122.770 120.570 -0.100 0.000 2.359 332 I HA 0.283 4.431 4.170 -0.037 0.000 0.294 332 I C 0.696 176.746 176.117 -0.112 0.000 0.987 332 I CA -0.472 60.762 61.300 -0.109 0.000 1.225 332 I CB 1.146 39.067 38.000 -0.133 0.000 1.366 332 I HN 0.425 nan 8.210 nan 0.000 0.466 333 E N 6.492 126.632 120.200 -0.100 0.000 2.248 333 E HA 0.587 4.915 4.350 -0.037 0.000 0.267 333 E C -1.575 174.970 176.600 -0.091 0.000 0.877 333 E CA -1.181 55.164 56.400 -0.092 0.000 0.759 333 E CB 2.455 32.111 29.700 -0.073 0.000 1.182 333 E HN 0.237 nan 8.360 nan 0.000 0.418 334 K N 1.650 121.995 120.400 -0.090 0.000 2.375 334 K HA 0.495 4.793 4.320 -0.037 0.000 0.249 334 K C -0.617 175.973 176.600 -0.017 0.000 0.942 334 K CA -0.745 55.501 56.287 -0.069 0.000 0.806 334 K CB 2.154 34.596 32.500 -0.096 0.000 1.227 334 K HN 0.842 nan 8.250 nan 0.000 0.430 335 T N -1.152 113.411 114.554 0.015 0.000 2.893 335 T HA 0.786 5.114 4.350 -0.037 0.000 0.291 335 T C -0.203 174.562 174.700 0.108 0.000 1.028 335 T CA -0.813 61.331 62.100 0.073 0.000 0.995 335 T CB 1.253 70.147 68.868 0.043 0.000 1.051 335 T HN 0.583 nan 8.240 nan 0.000 0.470 336 I N 1.604 122.295 120.570 0.202 0.000 2.827 336 I HA 0.710 4.858 4.170 -0.037 0.000 0.298 336 I C -1.201 175.086 176.117 0.283 0.000 1.235 336 I CA -0.376 61.064 61.300 0.234 0.000 1.021 336 I CB 2.127 40.303 38.000 0.292 0.000 1.259 336 I HN 1.186 nan 8.210 nan 0.000 0.427 337 S N 4.549 120.321 115.700 0.120 0.000 2.615 337 S HA 0.349 4.797 4.470 -0.037 0.000 0.269 337 S C 0.158 174.494 174.600 -0.440 0.000 1.161 337 S CA -0.759 57.325 58.200 -0.192 0.000 0.817 337 S CB 1.815 64.940 63.200 -0.126 0.000 1.131 337 S HN 0.819 nan 8.310 nan 0.000 0.467 338 K N 0.193 120.022 120.400 -0.952 0.000 2.209 338 K HA 0.035 4.333 4.320 -0.037 0.000 0.204 338 K C 1.902 178.372 176.600 -0.215 0.000 1.048 338 K CA 1.385 57.315 56.287 -0.594 0.000 0.940 338 K CB -0.659 31.383 32.500 -0.762 0.000 0.729 338 K HN 0.718 nan 8.250 nan 0.000 0.451 339 A N 1.188 123.886 122.820 -0.203 0.000 2.067 339 A HA -0.107 4.191 4.320 -0.037 0.000 0.217 339 A C 1.511 179.066 177.584 -0.048 0.000 1.156 339 A CA 1.490 53.468 52.037 -0.099 0.000 0.683 339 A CB -0.044 18.899 19.000 -0.095 0.000 0.808 339 A HN 0.518 nan 8.150 nan 0.000 0.455 340 K N -4.026 116.352 120.400 -0.036 0.000 3.010 340 K HA 0.452 4.750 4.320 -0.037 0.000 0.205 340 K C 1.120 177.740 176.600 0.033 0.000 1.704 340 K CA 0.300 56.587 56.287 0.001 0.000 1.297 340 K CB -0.584 31.913 32.500 -0.005 0.000 2.032 340 K HN 1.002 nan 8.250 nan 0.000 0.573 341 G N 1.764 110.594 108.800 0.049 0.000 2.562 341 G HA2 -0.170 3.768 3.960 -0.037 0.000 0.250 341 G HA3 -0.170 3.768 3.960 -0.037 0.000 0.250 341 G C -1.024 173.913 174.900 0.063 0.000 1.269 341 G CA 0.332 45.490 45.100 0.097 0.000 0.919 341 G HN 0.573 nan 8.290 nan 0.000 0.574 342 Q N 0.000 119.832 119.800 0.053 0.000 2.315 342 Q HA 0.000 4.318 4.340 -0.037 0.000 0.214 342 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 342 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 342 Q HN 0.000 nan 8.270 nan 0.000 0.481