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 3bzl_1_D DATA FIRST_RESID 263 DATA SEQUENCE PTHIAICLYY KLGETPLPLV IETGKDAKAL QIIKLAELYD IPVIEDIPLA DATA SEQUENCE RSLYKNIHKG QYITEDFFEP VAQLIRIAID LD 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.214 177.300 -0.143 0.000 1.155 263 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 263 P CB 0.000 31.622 31.700 -0.130 0.000 0.726 264 T N -1.322 113.118 114.554 -0.190 0.000 2.852 264 T HA 0.058 4.406 4.350 -0.002 0.000 0.256 264 T C 0.304 174.710 174.700 -0.490 0.000 1.038 264 T CA 1.205 63.092 62.100 -0.355 0.000 1.141 264 T CB -0.312 68.296 68.868 -0.433 0.000 0.869 264 T HN 0.331 nan 8.240 nan 0.000 0.439 265 H N -0.406 118.617 119.070 -0.079 0.000 2.637 265 H HA 0.603 5.158 4.556 -0.002 0.000 0.363 265 H C -0.764 174.475 175.328 -0.148 0.000 1.131 265 H CA -0.800 55.197 56.048 -0.085 0.000 1.183 265 H CB 1.644 31.373 29.762 -0.056 0.000 1.637 265 H HN 0.158 nan 8.280 nan 0.000 0.531 266 I N 1.385 121.940 120.570 -0.025 0.000 2.619 266 I HA 0.563 4.731 4.170 -0.002 0.000 0.292 266 I C -0.583 175.516 176.117 -0.029 0.000 1.100 266 I CA -0.844 60.371 61.300 -0.141 0.000 1.043 266 I CB 2.227 40.090 38.000 -0.227 0.000 1.239 266 I HN 0.577 nan 8.210 nan 0.000 0.420 267 A N 6.991 129.810 122.820 -0.003 0.000 2.427 267 A HA 0.839 5.158 4.320 -0.002 0.000 0.298 267 A C -1.265 176.361 177.584 0.070 0.000 1.036 267 A CA -0.425 51.632 52.037 0.034 0.000 0.701 267 A CB 1.483 20.499 19.000 0.028 0.000 1.250 267 A HN 0.480 nan 8.150 nan 0.000 0.412 268 I N 1.458 122.068 120.570 0.067 0.000 2.418 268 I HA 0.301 4.469 4.170 -0.002 0.000 0.287 268 I C -0.561 175.589 176.117 0.055 0.000 1.008 268 I CA -0.568 60.774 61.300 0.070 0.000 1.104 268 I CB 0.852 38.886 38.000 0.057 0.000 1.264 268 I HN 0.589 nan 8.210 nan 0.000 0.438 269 C N 7.295 126.626 119.300 0.053 0.000 2.285 269 C HA 0.578 5.036 4.460 -0.002 0.000 0.335 269 C C 0.546 175.577 174.990 0.069 0.000 1.267 269 C CA -0.602 58.449 59.018 0.056 0.000 1.762 269 C CB -0.044 27.721 27.740 0.042 0.000 2.365 269 C HN 0.528 nan 8.230 nan 0.000 0.527 270 L N 3.663 124.941 121.223 0.092 0.000 2.317 270 L HA 0.496 4.835 4.340 -0.002 0.000 0.281 270 L C -0.625 176.373 176.870 0.212 0.000 1.024 270 L CA -0.528 54.388 54.840 0.126 0.000 0.810 270 L CB 1.052 43.170 42.059 0.098 0.000 1.240 270 L HN 0.595 nan 8.230 nan 0.000 0.427 271 Y N 3.663 124.009 120.300 0.076 0.000 2.338 271 Y HA 0.463 5.012 4.550 -0.002 0.000 0.333 271 Y C -1.708 174.285 175.900 0.155 0.000 0.968 271 Y CA -1.200 56.947 58.100 0.080 0.000 1.123 271 Y CB 1.292 39.772 38.460 0.032 0.000 1.165 271 Y HN 0.439 nan 8.280 nan 0.000 0.452 272 Y N 6.316 126.410 120.300 -0.343 0.000 2.354 272 Y HA 0.600 5.148 4.550 -0.002 0.000 0.330 272 Y C -1.805 173.819 175.900 -0.460 0.000 1.011 272 Y CA -0.898 56.974 58.100 -0.380 0.000 1.099 272 Y CB 1.226 39.592 38.460 -0.157 0.000 1.179 272 Y HN 0.574 nan 8.280 nan 0.000 0.442 273 K N 6.638 126.320 120.400 -1.197 0.000 2.615 273 K HA 0.407 4.726 4.320 -0.002 0.000 0.249 273 K C -1.889 174.261 176.600 -0.750 0.000 0.977 273 K CA -0.416 55.401 56.287 -0.784 0.000 0.833 273 K CB 0.896 33.053 32.500 -0.572 0.000 1.208 273 K HN 0.801 nan 8.250 nan 0.000 0.443 274 L N 3.563 124.446 121.223 -0.567 0.000 2.578 274 L HA 0.111 4.450 4.340 -0.002 0.000 0.279 274 L C 1.400 178.136 176.870 -0.224 0.000 1.227 274 L CA 1.749 56.383 54.840 -0.342 0.000 0.900 274 L CB 0.244 42.215 42.059 -0.147 0.000 1.144 274 L HN 1.097 nan 8.230 nan 0.000 0.496 275 G N 1.718 110.412 108.800 -0.178 0.000 2.225 275 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.254 275 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.254 275 G C 0.862 175.701 174.900 -0.101 0.000 0.988 275 G CA 0.302 45.336 45.100 -0.110 0.000 0.625 275 G HN 0.645 nan 8.290 nan 0.000 0.527 276 E N -0.244 119.863 120.200 -0.155 0.000 2.306 276 E HA 0.133 4.482 4.350 -0.002 0.000 0.201 276 E C 1.135 177.688 176.600 -0.078 0.000 0.874 276 E CA 1.421 57.767 56.400 -0.091 0.000 0.972 276 E CB 0.360 30.016 29.700 -0.074 0.000 0.957 276 E HN 0.761 nan 8.360 nan 0.000 0.492 277 T N 0.440 114.865 114.554 -0.215 0.000 2.786 277 T HA 0.350 4.699 4.350 -0.002 0.000 0.283 277 T C -2.122 172.482 174.700 -0.159 0.000 0.992 277 T CA -1.938 60.097 62.100 -0.108 0.000 0.954 277 T CB 2.350 71.118 68.868 -0.168 0.000 0.934 277 T HN -0.239 nan 8.240 nan 0.000 0.440 278 P HA 0.147 nan 4.420 nan 0.000 0.221 278 P C 0.038 177.254 177.300 -0.139 0.000 1.150 278 P CA 0.380 63.370 63.100 -0.183 0.000 0.800 278 P CB 0.368 31.910 31.700 -0.263 0.000 0.787 279 L N -1.486 119.609 121.223 -0.213 0.000 2.376 279 L HA 0.501 4.840 4.340 -0.002 0.000 0.258 279 L C -2.728 174.283 176.870 0.236 0.000 1.013 279 L CA -3.053 51.746 54.840 -0.068 0.000 0.822 279 L CB 2.230 44.188 42.059 -0.168 0.000 1.388 279 L HN -0.428 nan 8.230 nan 0.000 0.413 280 P HA 0.067 nan 4.420 nan 0.000 0.265 280 P C -1.159 176.337 177.300 0.326 0.000 1.193 280 P CA -0.023 63.242 63.100 0.275 0.000 0.765 280 P CB 0.515 32.284 31.700 0.114 0.000 0.823 281 L N 4.930 126.318 121.223 0.274 0.000 2.341 281 L HA 0.364 4.702 4.340 -0.002 0.000 0.278 281 L C -0.883 176.047 176.870 0.100 0.000 1.005 281 L CA -0.600 54.339 54.840 0.164 0.000 0.818 281 L CB 1.933 44.072 42.059 0.134 0.000 1.259 281 L HN 0.020 nan 8.230 nan 0.000 0.418 282 V N 6.947 126.872 119.914 0.018 0.000 2.370 282 V HA 0.086 4.204 4.120 -0.002 0.000 0.257 282 V C 1.332 177.423 176.094 -0.004 0.000 1.064 282 V CA 0.337 62.639 62.300 0.003 0.000 0.975 282 V CB 0.258 32.055 31.823 -0.045 0.000 1.067 282 V HN 0.818 nan 8.190 nan 0.000 0.485 283 I N 0.457 121.040 120.570 0.022 0.000 3.427 283 I HA 0.420 4.589 4.170 -0.002 0.000 0.288 283 I C 0.480 176.586 176.117 -0.018 0.000 1.249 283 I CA 0.620 61.913 61.300 -0.012 0.000 1.421 283 I CB 0.363 38.341 38.000 -0.037 0.000 1.086 283 I HN 0.396 nan 8.210 nan 0.000 0.448 284 E N 1.691 121.894 120.200 0.005 0.000 2.372 284 E HA 0.431 4.780 4.350 -0.002 0.000 0.279 284 E C -1.088 175.539 176.600 0.044 0.000 0.946 284 E CA -0.213 56.197 56.400 0.017 0.000 0.769 284 E CB 2.645 32.353 29.700 0.012 0.000 1.230 284 E HN 0.266 nan 8.360 nan 0.000 0.442 285 T N -1.718 112.877 114.554 0.068 0.000 2.883 285 T HA 0.877 5.225 4.350 -0.002 0.000 0.301 285 T C -0.211 174.581 174.700 0.152 0.000 1.158 285 T CA -0.632 61.545 62.100 0.128 0.000 1.007 285 T CB 2.248 71.212 68.868 0.161 0.000 1.186 285 T HN 0.547 nan 8.240 nan 0.000 0.499 286 G N 0.999 109.913 108.800 0.191 0.000 2.703 286 G HA2 0.639 4.598 3.960 -0.002 0.000 0.294 286 G HA3 0.639 4.598 3.960 -0.002 0.000 0.294 286 G C -1.705 173.241 174.900 0.077 0.000 1.451 286 G CA -1.137 44.052 45.100 0.149 0.000 0.869 286 G HN 0.982 nan 8.290 nan 0.000 0.516 287 K N 0.361 120.792 120.400 0.051 0.000 2.340 287 K HA 0.783 5.101 4.320 -0.002 0.000 0.244 287 K C -0.177 176.435 176.600 0.019 0.000 0.973 287 K CA -0.477 55.776 56.287 -0.057 0.000 0.828 287 K CB 2.148 34.578 32.500 -0.116 0.000 1.226 287 K HN 0.389 nan 8.250 nan 0.000 0.437 288 D N 0.325 120.753 120.400 0.047 0.000 3.740 288 D HA -0.392 4.247 4.640 -0.002 0.000 0.147 288 D C 1.389 177.738 176.300 0.081 0.000 0.885 288 D CA 2.708 56.777 54.000 0.115 0.000 1.051 288 D CB -1.383 39.456 40.800 0.066 0.000 0.480 288 D HN 0.721 nan 8.370 nan 0.000 0.469 289 A N 0.384 123.235 122.820 0.053 0.000 1.940 289 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 289 A C 2.025 179.613 177.584 0.008 0.000 1.176 289 A CA 2.881 54.930 52.037 0.020 0.000 0.631 289 A CB -0.490 18.521 19.000 0.020 0.000 0.814 289 A HN 0.446 nan 8.150 nan 0.000 0.446 290 K N -0.564 119.849 120.400 0.023 0.000 2.155 290 K HA 0.001 4.319 4.320 -0.002 0.000 0.203 290 K C 2.149 178.761 176.600 0.019 0.000 1.052 290 K CA 0.948 57.249 56.287 0.024 0.000 0.948 290 K CB -0.258 32.267 32.500 0.042 0.000 0.728 290 K HN 0.398 nan 8.250 nan 0.000 0.448 291 A N 1.351 124.181 122.820 0.017 0.000 1.873 291 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 291 A C 2.062 179.625 177.584 -0.034 0.000 1.186 291 A CA 1.086 53.126 52.037 0.005 0.000 0.616 291 A CB -0.565 18.446 19.000 0.018 0.000 0.823 291 A HN 0.273 nan 8.150 nan 0.000 0.442 292 L N -0.753 120.422 121.223 -0.081 0.000 2.083 292 L HA -0.255 4.084 4.340 -0.002 0.000 0.209 292 L C 2.928 179.757 176.870 -0.068 0.000 1.083 292 L CA 1.444 56.205 54.840 -0.131 0.000 0.752 292 L CB -0.630 41.318 42.059 -0.185 0.000 0.899 292 L HN 0.498 nan 8.230 nan 0.000 0.433 293 Q N 0.090 119.868 119.800 -0.037 0.000 2.030 293 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 293 Q C 2.381 178.379 176.000 -0.002 0.000 0.986 293 Q CA 1.787 57.580 55.803 -0.016 0.000 0.843 293 Q CB -0.214 28.524 28.738 -0.001 0.000 0.904 293 Q HN 0.534 nan 8.270 nan 0.000 0.420 294 I N 0.457 121.032 120.570 0.008 0.000 2.151 294 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 294 I C 2.222 178.352 176.117 0.022 0.000 1.080 294 I CA 1.236 62.552 61.300 0.025 0.000 1.339 294 I CB -0.243 37.776 38.000 0.031 0.000 1.039 294 I HN 0.201 nan 8.210 nan 0.000 0.409 295 I N 0.129 120.699 120.570 -0.000 0.000 2.252 295 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 295 I C 2.469 178.581 176.117 -0.009 0.000 1.102 295 I CA 1.066 62.363 61.300 -0.004 0.000 1.385 295 I CB -0.363 37.621 38.000 -0.027 0.000 1.064 295 I HN 0.114 nan 8.210 nan 0.000 0.414 296 K N 0.776 121.162 120.400 -0.024 0.000 2.057 296 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 296 K C 2.121 178.700 176.600 -0.035 0.000 1.049 296 K CA 1.349 57.616 56.287 -0.034 0.000 0.931 296 K CB -0.492 31.982 32.500 -0.043 0.000 0.714 296 K HN 0.342 nan 8.250 nan 0.000 0.440 297 L N 0.507 121.725 121.223 -0.007 0.000 2.093 297 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 297 L C 2.558 179.478 176.870 0.083 0.000 1.085 297 L CA 1.001 55.850 54.840 0.014 0.000 0.755 297 L CB -0.587 41.533 42.059 0.103 0.000 0.904 297 L HN 0.087 nan 8.230 nan 0.000 0.435 298 A N 0.177 123.049 122.820 0.087 0.000 1.908 298 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 298 A C 2.173 179.799 177.584 0.070 0.000 1.181 298 A CA 1.824 53.923 52.037 0.103 0.000 0.627 298 A CB -0.439 18.601 19.000 0.066 0.000 0.818 298 A HN 0.462 nan 8.150 nan 0.000 0.445 299 E N -0.839 119.373 120.200 0.018 0.000 2.077 299 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 299 E C 1.925 178.506 176.600 -0.032 0.000 0.989 299 E CA 1.067 57.466 56.400 -0.003 0.000 0.800 299 E CB -0.260 29.429 29.700 -0.019 0.000 0.746 299 E HN 0.456 nan 8.360 nan 0.000 0.452 300 L N 0.115 121.278 121.223 -0.100 0.000 2.042 300 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 300 L C 1.525 178.263 176.870 -0.220 0.000 1.076 300 L CA 1.784 56.490 54.840 -0.223 0.000 0.749 300 L CB -0.343 41.472 42.059 -0.408 0.000 0.893 300 L HN 0.143 nan 8.230 nan 0.000 0.432 301 Y N -0.507 119.793 120.300 -0.001 0.000 2.461 301 Y HA 0.168 4.717 4.550 -0.001 0.000 0.277 301 Y C 0.843 176.748 175.900 0.007 0.000 1.182 301 Y CA -0.160 57.941 58.100 0.001 0.000 1.276 301 Y CB -0.481 37.978 38.460 -0.001 0.000 1.087 301 Y HN 0.268 nan 8.280 nan 0.000 0.519 302 D N 0.305 120.777 120.400 0.119 0.000 2.723 302 D HA -0.178 4.461 4.640 -0.002 0.000 0.236 302 D C -0.842 175.510 176.300 0.086 0.000 1.138 302 D CA 0.307 54.355 54.000 0.080 0.000 0.676 302 D CB -1.026 39.813 40.800 0.066 0.000 1.069 302 D HN 0.045 nan 8.370 nan 0.000 0.430 303 I N 0.762 121.390 120.570 0.096 0.000 2.365 303 I HA 0.330 4.499 4.170 -0.002 0.000 0.291 303 I C -1.593 174.561 176.117 0.063 0.000 1.004 303 I CA -1.992 59.357 61.300 0.082 0.000 1.311 303 I CB 0.485 38.540 38.000 0.091 0.000 1.401 303 I HN -0.064 nan 8.210 nan 0.000 0.491 304 P HA 0.143 nan 4.420 nan 0.000 0.268 304 P C -0.548 176.778 177.300 0.045 0.000 1.204 304 P CA -0.042 63.085 63.100 0.045 0.000 0.768 304 P CB 0.678 32.404 31.700 0.043 0.000 0.842 305 V N 4.885 124.821 119.914 0.037 0.000 2.448 305 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 305 V C 0.011 176.123 176.094 0.030 0.000 1.025 305 V CA -0.500 61.820 62.300 0.034 0.000 0.859 305 V CB 1.678 33.517 31.823 0.027 0.000 0.988 305 V HN 0.370 nan 8.190 nan 0.000 0.431 306 I N 3.383 123.973 120.570 0.033 0.000 2.466 306 I HA 0.442 4.610 4.170 -0.002 0.000 0.289 306 I C 0.064 176.200 176.117 0.033 0.000 1.026 306 I CA -0.579 60.740 61.300 0.031 0.000 1.078 306 I CB 1.985 40.005 38.000 0.034 0.000 1.249 306 I HN 0.711 nan 8.210 nan 0.000 0.429 307 E N 4.989 125.207 120.200 0.030 0.000 2.229 307 E HA 0.190 4.539 4.350 -0.002 0.000 0.283 307 E C -1.095 175.525 176.600 0.033 0.000 1.030 307 E CA -0.065 56.353 56.400 0.031 0.000 0.836 307 E CB 0.908 30.625 29.700 0.028 0.000 1.068 307 E HN 0.454 nan 8.360 nan 0.000 0.401 308 D N 5.343 125.766 120.400 0.038 0.000 2.375 308 D HA 0.133 4.772 4.640 -0.002 0.000 0.241 308 D C 0.651 176.978 176.300 0.044 0.000 1.361 308 D CA -0.341 53.684 54.000 0.041 0.000 0.995 308 D CB 0.743 41.573 40.800 0.049 0.000 1.312 308 D HN 0.497 nan 8.370 nan 0.000 0.576 309 I N 3.419 124.011 120.570 0.036 0.000 2.163 309 I HA -0.082 4.087 4.170 -0.002 0.000 0.240 309 I C -0.775 175.368 176.117 0.044 0.000 1.081 309 I CA 0.682 62.002 61.300 0.033 0.000 1.353 309 I CB -0.802 37.211 38.000 0.022 0.000 1.054 309 I HN 0.336 nan 8.210 nan 0.000 0.407 310 P HA -0.175 nan 4.420 nan 0.000 0.216 310 P C 1.831 179.185 177.300 0.090 0.000 1.153 310 P CA 1.144 64.278 63.100 0.057 0.000 0.848 310 P CB 0.030 31.756 31.700 0.042 0.000 0.787 311 L N -0.249 121.032 121.223 0.096 0.000 2.046 311 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 311 L C 2.260 179.214 176.870 0.140 0.000 1.077 311 L CA 2.012 56.939 54.840 0.145 0.000 0.747 311 L CB -1.585 40.549 42.059 0.125 0.000 0.896 311 L HN -0.120 nan 8.230 nan 0.000 0.432 312 A N -0.335 122.543 122.820 0.096 0.000 1.883 312 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 312 A C 2.414 180.065 177.584 0.111 0.000 1.186 312 A CA 1.918 54.005 52.037 0.084 0.000 0.624 312 A CB -0.580 18.451 19.000 0.052 0.000 0.822 312 A HN 0.498 nan 8.150 nan 0.000 0.444 313 R N -0.843 119.717 120.500 0.100 0.000 2.083 313 R HA -0.116 4.223 4.340 -0.002 0.000 0.237 313 R C 2.652 179.058 176.300 0.177 0.000 1.137 313 R CA 1.577 57.750 56.100 0.122 0.000 0.951 313 R CB -0.494 29.856 30.300 0.083 0.000 0.851 313 R HN 0.541 nan 8.270 nan 0.000 0.434 314 S N 0.686 116.500 115.700 0.189 0.000 2.368 314 S HA -0.023 4.446 4.470 -0.002 0.000 0.224 314 S C 1.966 176.722 174.600 0.260 0.000 1.029 314 S CA 0.783 59.142 58.200 0.264 0.000 0.988 314 S CB -0.077 63.322 63.200 0.333 0.000 0.838 314 S HN 0.183 nan 8.310 nan 0.000 0.462 315 L N -0.153 121.148 121.223 0.130 0.000 2.046 315 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 315 L C 2.373 179.198 176.870 -0.076 0.000 1.077 315 L CA 1.841 56.569 54.840 -0.188 0.000 0.747 315 L CB -0.672 41.284 42.059 -0.172 0.000 0.896 315 L HN 0.417 nan 8.230 nan 0.000 0.432 316 Y N 0.972 121.244 120.300 -0.047 0.000 2.165 316 Y HA -0.324 4.224 4.550 -0.002 0.000 0.286 316 Y C 2.705 178.606 175.900 0.001 0.000 1.155 316 Y CA 1.984 60.076 58.100 -0.013 0.000 1.164 316 Y CB -0.105 38.369 38.460 0.023 0.000 0.978 316 Y HN 0.039 nan 8.280 nan 0.000 0.513 317 K N -0.550 119.888 120.400 0.063 0.000 2.155 317 K HA -0.122 4.197 4.320 -0.002 0.000 0.203 317 K C 1.364 177.915 176.600 -0.082 0.000 1.052 317 K CA 1.578 57.878 56.287 0.022 0.000 0.948 317 K CB -0.035 32.532 32.500 0.112 0.000 0.728 317 K HN 0.350 nan 8.250 nan 0.000 0.448 318 N N -0.301 118.309 118.700 -0.149 0.000 2.460 318 N HA 0.074 4.813 4.740 -0.002 0.000 0.193 318 N C -0.261 174.963 175.510 -0.478 0.000 1.080 318 N CA 0.238 53.175 53.050 -0.188 0.000 0.869 318 N CB 0.996 39.554 38.487 0.119 0.000 1.201 318 N HN 0.050 nan 8.380 nan 0.000 0.457 319 I N 2.701 122.944 120.570 -0.545 0.000 2.382 319 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 319 I C -0.113 175.725 176.117 -0.464 0.000 1.002 319 I CA -0.440 60.569 61.300 -0.485 0.000 1.135 319 I CB 0.886 38.644 38.000 -0.403 0.000 1.288 319 I HN -0.039 nan 8.210 nan 0.000 0.448 320 H N 4.001 123.005 119.070 -0.110 0.000 2.508 320 H HA 0.273 4.828 4.556 -0.002 0.000 0.344 320 H C 0.109 175.382 175.328 -0.091 0.000 1.192 320 H CA -0.749 55.229 56.048 -0.116 0.000 1.290 320 H CB 1.483 31.184 29.762 -0.103 0.000 1.571 320 H HN 0.397 nan 8.280 nan 0.000 0.555 321 K N 0.308 120.742 120.400 0.057 0.000 2.511 321 K HA 0.022 4.341 4.320 -0.002 0.000 0.280 321 K C 0.744 177.334 176.600 -0.017 0.000 1.008 321 K CA 1.127 57.418 56.287 0.006 0.000 1.050 321 K CB -0.138 32.364 32.500 0.004 0.000 0.889 321 K HN 0.937 nan 8.250 nan 0.000 0.484 322 G N 2.617 111.385 108.800 -0.054 0.000 2.176 322 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.253 322 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.253 322 G C -0.273 174.528 174.900 -0.165 0.000 0.979 322 G CA 0.192 45.232 45.100 -0.099 0.000 0.641 322 G HN 0.640 nan 8.290 nan 0.000 0.530 323 Q N -0.515 119.208 119.800 -0.129 0.000 2.245 323 Q HA 0.598 4.937 4.340 -0.002 0.000 0.256 323 Q C -0.474 175.438 176.000 -0.145 0.000 0.942 323 Q CA -0.954 54.769 55.803 -0.133 0.000 0.896 323 Q CB 1.204 29.920 28.738 -0.036 0.000 1.272 323 Q HN 0.311 nan 8.270 nan 0.000 0.442 324 Y N 1.380 121.710 120.300 0.049 0.000 2.397 324 Y HA 0.075 4.624 4.550 -0.001 0.000 0.335 324 Y C 0.956 176.898 175.900 0.069 0.000 1.213 324 Y CA -0.556 57.587 58.100 0.071 0.000 1.391 324 Y CB 0.197 38.715 38.460 0.096 0.000 1.293 324 Y HN 0.482 nan 8.280 nan 0.000 0.557 325 I N 0.127 120.862 120.570 0.274 0.000 2.993 325 I HA 0.284 4.452 4.170 -0.002 0.000 0.286 325 I C 0.451 176.780 176.117 0.353 0.000 1.215 325 I CA -0.562 60.862 61.300 0.207 0.000 1.393 325 I CB 0.580 38.710 38.000 0.217 0.000 1.371 325 I HN 0.622 nan 8.210 nan 0.000 0.602 326 T N 0.450 115.186 114.554 0.303 0.000 2.923 326 T HA 0.339 4.688 4.350 -0.002 0.000 0.281 326 T C 0.740 175.276 174.700 -0.274 0.000 0.995 326 T CA -0.655 61.521 62.100 0.127 0.000 0.985 326 T CB 1.565 70.506 68.868 0.121 0.000 1.114 326 T HN 0.727 nan 8.240 nan 0.000 0.548 327 E N 0.234 119.998 120.200 -0.727 0.000 2.160 327 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 327 E C 1.295 177.481 176.600 -0.689 0.000 0.991 327 E CA 1.275 56.858 56.400 -1.363 0.000 0.810 327 E CB -0.170 29.063 29.700 -0.779 0.000 0.742 327 E HN 0.596 nan 8.360 nan 0.000 0.466 328 D N -0.224 119.932 120.400 -0.407 0.000 2.263 328 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 328 D C 1.077 177.116 176.300 -0.436 0.000 0.971 328 D CA 0.879 54.628 54.000 -0.417 0.000 0.867 328 D CB -0.081 40.400 40.800 -0.532 0.000 0.929 328 D HN 0.181 nan 8.370 nan 0.000 0.492 329 F N -0.982 118.927 119.950 -0.069 0.000 2.749 329 F HA 0.125 4.651 4.527 -0.002 0.000 0.300 329 F C 1.637 177.548 175.800 0.186 0.000 1.103 329 F CA -0.343 57.690 58.000 0.054 0.000 1.342 329 F CB 0.017 39.061 39.000 0.074 0.000 1.098 329 F HN -0.172 nan 8.300 nan 0.000 0.586 330 F N 1.159 121.179 119.950 0.118 0.000 2.095 330 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 330 F C 2.360 178.172 175.800 0.021 0.000 1.104 330 F CA 1.218 59.250 58.000 0.053 0.000 1.232 330 F CB -0.928 38.082 39.000 0.017 0.000 0.987 330 F HN -0.012 nan 8.300 nan 0.000 0.475 331 E N -0.058 120.268 120.200 0.210 0.000 2.028 331 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 331 E C -0.050 176.598 176.600 0.080 0.000 0.988 331 E CA 1.268 57.730 56.400 0.103 0.000 0.799 331 E CB -2.026 27.710 29.700 0.061 0.000 0.755 331 E HN 0.274 nan 8.360 nan 0.000 0.447 332 P HA -0.060 nan 4.420 nan 0.000 0.217 332 P C 1.799 179.156 177.300 0.096 0.000 1.150 332 P CA 0.913 64.066 63.100 0.088 0.000 0.832 332 P CB 0.018 31.781 31.700 0.105 0.000 0.787 333 V N 0.754 120.749 119.914 0.135 0.000 2.379 333 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 333 V C 2.798 178.903 176.094 0.019 0.000 1.044 333 V CA 1.974 64.331 62.300 0.094 0.000 1.036 333 V CB -1.704 30.196 31.823 0.127 0.000 0.664 333 V HN 0.086 nan 8.190 nan 0.000 0.453 334 A N -0.654 122.162 122.820 -0.008 0.000 1.940 334 A HA -0.344 3.975 4.320 -0.002 0.000 0.219 334 A C 2.241 179.789 177.584 -0.059 0.000 1.176 334 A CA 2.281 54.263 52.037 -0.093 0.000 0.631 334 A CB -0.597 18.341 19.000 -0.104 0.000 0.814 334 A HN 0.607 nan 8.150 nan 0.000 0.446 335 Q N -0.469 119.323 119.800 -0.014 0.000 2.096 335 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 335 Q C 1.968 177.966 176.000 -0.003 0.000 0.982 335 Q CA 1.705 57.504 55.803 -0.006 0.000 0.850 335 Q CB -0.230 28.515 28.738 0.012 0.000 0.901 335 Q HN 0.720 nan 8.270 nan 0.000 0.422 336 L N 0.108 121.335 121.223 0.007 0.000 2.109 336 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 336 L C 2.318 179.192 176.870 0.006 0.000 1.086 336 L CA 0.322 55.171 54.840 0.015 0.000 0.760 336 L CB -0.393 41.685 42.059 0.032 0.000 0.910 336 L HN 0.325 nan 8.230 nan 0.000 0.437 337 I N 0.105 120.663 120.570 -0.020 0.000 2.226 337 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 337 I C 2.666 178.768 176.117 -0.026 0.000 1.100 337 I CA 1.493 62.773 61.300 -0.033 0.000 1.374 337 I CB -1.048 36.869 38.000 -0.139 0.000 1.057 337 I HN 0.313 nan 8.210 nan 0.000 0.413 338 R N 0.491 120.967 120.500 -0.041 0.000 2.096 338 R HA -0.097 4.241 4.340 -0.002 0.000 0.235 338 R C 2.370 178.669 176.300 -0.002 0.000 1.127 338 R CA 1.149 57.234 56.100 -0.025 0.000 0.968 338 R CB -0.286 29.996 30.300 -0.031 0.000 0.861 338 R HN 0.323 nan 8.270 nan 0.000 0.440 339 I N 0.757 121.329 120.570 0.003 0.000 2.163 339 I HA -0.312 3.856 4.170 -0.002 0.000 0.243 339 I C 2.657 178.786 176.117 0.020 0.000 1.085 339 I CA 1.476 62.784 61.300 0.013 0.000 1.347 339 I CB -0.484 37.526 38.000 0.016 0.000 1.044 339 I HN 0.198 nan 8.210 nan 0.000 0.408 340 A N 0.913 123.749 122.820 0.026 0.000 1.902 340 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 340 A C 2.287 179.894 177.584 0.038 0.000 1.181 340 A CA 1.585 53.645 52.037 0.038 0.000 0.623 340 A CB -0.856 18.175 19.000 0.052 0.000 0.818 340 A HN 0.405 nan 8.150 nan 0.000 0.443 341 I N -0.345 120.246 120.570 0.035 0.000 2.226 341 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 341 I C 2.304 178.436 176.117 0.025 0.000 1.100 341 I CA 1.751 63.072 61.300 0.035 0.000 1.374 341 I CB -0.382 37.638 38.000 0.033 0.000 1.057 341 I HN 0.348 nan 8.210 nan 0.000 0.413 342 D N 1.178 121.589 120.400 0.019 0.000 2.104 342 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 342 D C 2.172 178.483 176.300 0.018 0.000 0.994 342 D CA 1.535 55.544 54.000 0.016 0.000 0.830 342 D CB -0.105 40.702 40.800 0.012 0.000 0.959 342 D HN 0.251 nan 8.370 nan 0.000 0.452 343 L N -0.414 120.822 121.223 0.022 0.000 2.217 343 L HA 0.026 4.365 4.340 -0.002 0.000 0.211 343 L C 1.104 177.989 176.870 0.025 0.000 1.107 343 L CA 0.305 55.159 54.840 0.023 0.000 0.783 343 L CB -0.278 41.797 42.059 0.026 0.000 0.919 343 L HN 0.070 nan 8.230 nan 0.000 0.442 344 D N 0.000 120.417 120.400 0.028 0.000 6.856 344 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 344 D CA 0.000 54.018 54.000 0.029 0.000 0.868 344 D CB 0.000 40.822 40.800 0.036 0.000 0.688 344 D HN 0.000 nan 8.370 nan 0.000 0.683