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 2opz_1_B DATA FIRST_RESID 249 DATA SEQUENCE NFPNSTNLPR NPSMADYEAR IFTFGTWIYS VNKEQLARAG FYALGEGDKV DATA SEQUENCE KCFHCGGGLT DWKPSEDPWE QHAKWYPGCK YLLEQKGQEY INNIHLTHSL DATA SEQUENCE EECLVRTTE 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 249 N HA 0.000 nan 4.740 nan 0.000 0.220 249 N C 0.000 175.565 175.510 0.092 0.000 1.280 249 N CA 0.000 53.097 53.050 0.079 0.000 0.885 249 N CB 0.000 38.536 38.487 0.081 0.000 1.341 250 F N 2.719 122.686 119.950 0.028 0.000 2.602 250 F HA 0.162 4.689 4.527 -0.000 0.000 0.367 250 F C -1.058 174.765 175.800 0.038 0.000 1.126 250 F CA -0.005 58.016 58.000 0.035 0.000 1.321 250 F CB 0.382 39.409 39.000 0.045 0.000 1.094 250 F HN 0.424 nan 8.300 nan 0.000 0.594 251 P HA -0.097 nan 4.420 nan 0.000 0.282 251 P C 0.510 177.884 177.300 0.122 0.000 1.273 251 P CA 0.029 63.224 63.100 0.159 0.000 0.809 251 P CB 0.432 32.214 31.700 0.136 0.000 1.246 252 N N -1.034 117.720 118.700 0.089 0.000 2.513 252 N HA -0.107 4.633 4.740 -0.000 0.000 0.187 252 N C 0.893 176.438 175.510 0.058 0.000 1.056 252 N CA 1.694 54.782 53.050 0.063 0.000 0.907 252 N CB -0.140 38.378 38.487 0.052 0.000 0.954 252 N HN 0.427 nan 8.380 nan 0.000 0.445 253 S N -4.095 111.653 115.700 0.078 0.000 2.227 253 S HA 0.071 4.540 4.470 -0.000 0.000 0.267 253 S C 1.504 176.155 174.600 0.084 0.000 0.987 253 S CA -0.219 58.017 58.200 0.059 0.000 1.448 253 S CB -0.127 63.107 63.200 0.056 0.000 1.118 253 S HN -0.036 nan 8.310 nan 0.000 0.555 254 T N 3.721 118.367 114.554 0.154 0.000 2.588 254 T HA -0.044 4.306 4.350 -0.000 0.000 0.261 254 T C 1.614 176.429 174.700 0.192 0.000 1.069 254 T CA 1.814 64.049 62.100 0.225 0.000 1.172 254 T CB -0.806 68.229 68.868 0.279 0.000 0.863 254 T HN 0.370 nan 8.240 nan 0.000 0.408 255 N N 1.119 119.888 118.700 0.114 0.000 2.251 255 N HA -0.110 4.630 4.740 -0.000 0.000 0.196 255 N C -0.021 175.515 175.510 0.044 0.000 0.993 255 N CA 0.928 54.015 53.050 0.061 0.000 0.896 255 N CB -0.531 38.004 38.487 0.080 0.000 0.994 255 N HN 0.424 nan 8.380 nan 0.000 0.452 256 L N 0.395 121.605 121.223 -0.020 0.000 2.349 256 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 256 L C -2.379 174.286 176.870 -0.340 0.000 0.996 256 L CA -1.920 52.849 54.840 -0.119 0.000 0.825 256 L CB 2.223 44.251 42.059 -0.052 0.000 1.243 256 L HN -0.257 nan 8.230 nan 0.000 0.412 257 P HA 0.094 nan 4.420 nan 0.000 0.267 257 P C 0.215 177.379 177.300 -0.228 0.000 1.200 257 P CA -0.100 62.712 63.100 -0.480 0.000 0.772 257 P CB 0.650 32.304 31.700 -0.076 0.000 0.855 258 R N 1.925 122.315 120.500 -0.183 0.000 2.299 258 R HA 0.043 4.383 4.340 -0.000 0.000 0.197 258 R C 0.404 176.704 176.300 -0.001 0.000 0.971 258 R CA 0.609 56.669 56.100 -0.067 0.000 1.030 258 R CB 0.005 30.279 30.300 -0.044 0.000 0.932 258 R HN 0.448 nan 8.270 nan 0.000 0.477 259 N N -0.148 118.575 118.700 0.038 0.000 2.732 259 N HA 0.110 4.850 4.740 -0.000 0.000 0.235 259 N C -2.514 173.028 175.510 0.052 0.000 1.466 259 N CA -1.341 51.736 53.050 0.045 0.000 0.751 259 N CB 1.290 39.830 38.487 0.088 0.000 1.317 259 N HN -0.225 nan 8.380 nan 0.000 0.525 260 P HA -0.157 nan 4.420 nan 0.000 0.217 260 P C 1.263 178.529 177.300 -0.056 0.000 1.151 260 P CA 1.534 64.635 63.100 0.002 0.000 0.849 260 P CB 0.131 31.821 31.700 -0.018 0.000 0.787 261 S N -2.667 112.983 115.700 -0.083 0.000 2.584 261 S HA -0.048 4.422 4.470 -0.000 0.000 0.240 261 S C 1.380 175.875 174.600 -0.176 0.000 0.975 261 S CA 0.885 59.010 58.200 -0.125 0.000 0.949 261 S CB -0.801 62.320 63.200 -0.131 0.000 0.761 261 S HN 0.031 nan 8.310 nan 0.000 0.536 262 M N -0.043 119.448 119.600 -0.181 0.000 2.414 262 M HA 0.431 4.911 4.480 -0.000 0.000 0.357 262 M C 1.732 177.766 176.300 -0.443 0.000 1.059 262 M CA 0.153 55.310 55.300 -0.239 0.000 0.959 262 M CB -0.064 32.393 32.600 -0.239 0.000 1.522 262 M HN 0.431 nan 8.290 nan 0.000 0.551 263 A N 0.343 122.855 122.820 -0.514 0.000 2.024 263 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 263 A C 0.776 177.863 177.584 -0.827 0.000 1.164 263 A CA 1.251 52.675 52.037 -1.022 0.000 0.643 263 A CB -0.342 18.402 19.000 -0.426 0.000 0.806 263 A HN 0.353 nan 8.150 nan 0.000 0.451 264 D N -2.004 118.151 120.400 -0.408 0.000 2.264 264 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 264 D C 0.752 177.009 176.300 -0.071 0.000 1.070 264 D CA -0.430 53.453 54.000 -0.196 0.000 0.912 264 D CB 0.605 41.355 40.800 -0.083 0.000 1.193 264 D HN 0.198 nan 8.370 nan 0.000 0.427 265 Y N 2.524 122.749 120.300 -0.125 0.000 2.070 265 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 265 Y C 1.751 177.644 175.900 -0.012 0.000 1.148 265 Y CA 1.871 59.938 58.100 -0.055 0.000 1.125 265 Y CB -0.254 38.197 38.460 -0.015 0.000 0.975 265 Y HN 0.478 nan 8.280 nan 0.000 0.492 266 E N 0.345 120.624 120.200 0.130 0.000 2.048 266 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 266 E C 2.384 179.203 176.600 0.367 0.000 1.021 266 E CA 1.650 58.127 56.400 0.128 0.000 0.825 266 E CB -0.585 29.223 29.700 0.179 0.000 0.756 266 E HN 0.507 nan 8.360 nan 0.000 0.454 267 A N 1.244 124.193 122.820 0.215 0.000 1.986 267 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 267 A C 2.078 179.742 177.584 0.134 0.000 1.171 267 A CA 1.716 53.837 52.037 0.140 0.000 0.640 267 A CB -0.455 18.524 19.000 -0.035 0.000 0.811 267 A HN 0.122 nan 8.150 nan 0.000 0.451 268 R N -0.618 119.965 120.500 0.138 0.000 2.066 268 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 268 R C 2.116 178.529 176.300 0.188 0.000 1.122 268 R CA 1.336 57.522 56.100 0.142 0.000 0.974 268 R CB -0.550 29.866 30.300 0.194 0.000 0.871 268 R HN 0.724 nan 8.270 nan 0.000 0.435 269 I N -1.324 119.407 120.570 0.269 0.000 2.335 269 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 269 I C 1.596 177.744 176.117 0.051 0.000 1.129 269 I CA 1.531 62.984 61.300 0.253 0.000 1.402 269 I CB -0.583 37.423 38.000 0.009 0.000 1.069 269 I HN -0.060 nan 8.210 nan 0.000 0.424 270 F N 2.023 122.018 119.950 0.076 0.000 2.408 270 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 270 F C 2.808 178.588 175.800 -0.035 0.000 1.090 270 F CA 1.641 59.650 58.000 0.015 0.000 1.427 270 F CB -0.615 38.370 39.000 -0.024 0.000 1.070 270 F HN 0.252 nan 8.300 nan 0.000 0.549 271 T N -2.966 111.585 114.554 -0.006 0.000 3.055 271 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 271 T C 1.057 175.578 174.700 -0.299 0.000 1.111 271 T CA 0.627 62.608 62.100 -0.197 0.000 1.118 271 T CB -0.813 67.843 68.868 -0.353 0.000 0.909 271 T HN 0.203 nan 8.240 nan 0.000 0.501 272 F N 1.768 121.696 119.950 -0.036 0.000 2.777 272 F HA 0.497 5.024 4.527 -0.000 0.000 0.291 272 F C 2.115 177.953 175.800 0.063 0.000 1.187 272 F CA -0.852 57.103 58.000 -0.076 0.000 1.406 272 F CB -0.346 38.460 39.000 -0.323 0.000 0.982 272 F HN 0.227 nan 8.300 nan 0.000 0.509 273 G N 0.313 109.233 108.800 0.201 0.000 2.628 273 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 273 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 273 G C 0.907 175.931 174.900 0.207 0.000 1.240 273 G CA 0.908 46.114 45.100 0.177 0.000 0.792 273 G HN 0.277 nan 8.290 nan 0.000 0.593 274 T N 0.693 115.383 114.554 0.226 0.000 3.477 274 T HA 0.203 4.553 4.350 -0.000 0.000 0.347 274 T C -0.699 174.198 174.700 0.328 0.000 1.567 274 T CA -0.432 61.789 62.100 0.201 0.000 1.169 274 T CB 0.009 68.947 68.868 0.117 0.000 1.196 274 T HN 0.348 nan 8.240 nan 0.000 0.768 275 W N 5.731 127.070 121.300 0.065 0.000 2.228 275 W HA 0.291 4.951 4.660 -0.000 0.000 0.364 275 W C 0.708 177.179 176.519 -0.080 0.000 0.917 275 W CA -1.107 56.283 57.345 0.075 0.000 1.513 275 W CB 0.184 29.718 29.460 0.122 0.000 1.494 275 W HN 0.656 nan 8.180 nan 0.000 0.346 276 I N 1.775 122.005 120.570 -0.567 0.000 3.605 276 I HA 0.078 4.248 4.170 -0.000 0.000 0.301 276 I C -0.595 174.973 176.117 -0.916 0.000 1.267 276 I CA 0.221 61.126 61.300 -0.658 0.000 1.236 276 I CB -0.481 37.126 38.000 -0.655 0.000 1.010 276 I HN 0.093 nan 8.210 nan 0.000 0.491 277 Y N 1.013 120.787 120.300 -0.876 0.000 2.403 277 Y HA 0.303 4.852 4.550 -0.000 0.000 0.323 277 Y C 2.052 177.731 175.900 -0.368 0.000 1.226 277 Y CA -0.244 57.393 58.100 -0.771 0.000 1.235 277 Y CB 1.383 39.096 38.460 -1.246 0.000 1.248 277 Y HN 0.083 nan 8.280 nan 0.000 0.489 278 S N 0.015 115.727 115.700 0.020 0.000 2.359 278 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 278 S C 0.722 175.377 174.600 0.091 0.000 1.038 278 S CA 1.074 59.308 58.200 0.056 0.000 1.051 278 S CB -1.406 61.848 63.200 0.089 0.000 0.944 278 S HN 0.475 nan 8.310 nan 0.000 0.433 279 V N 2.269 122.260 119.914 0.129 0.000 2.763 279 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 279 V C 0.597 176.767 176.094 0.127 0.000 1.059 279 V CA -1.054 61.300 62.300 0.090 0.000 1.138 279 V CB -0.208 31.573 31.823 -0.069 0.000 0.940 279 V HN 0.508 nan 8.190 nan 0.000 0.489 280 N N 3.548 122.248 118.700 -0.001 0.000 2.492 280 N HA 0.045 4.785 4.740 -0.000 0.000 0.260 280 N C 0.962 176.290 175.510 -0.303 0.000 1.215 280 N CA 0.242 53.256 53.050 -0.060 0.000 0.923 280 N CB 1.262 39.712 38.487 -0.061 0.000 1.092 280 N HN 0.971 nan 8.380 nan 0.000 0.448 281 K N 2.393 122.543 120.400 -0.417 0.000 2.166 281 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 281 K C 0.887 177.067 176.600 -0.699 0.000 1.052 281 K CA 0.723 56.406 56.287 -1.007 0.000 0.969 281 K CB 0.034 31.874 32.500 -1.101 0.000 0.761 281 K HN 0.326 nan 8.250 nan 0.000 0.459 282 E N 1.641 121.648 120.200 -0.322 0.000 2.153 282 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 282 E C 2.029 178.493 176.600 -0.227 0.000 0.988 282 E CA 1.371 57.684 56.400 -0.146 0.000 0.811 282 E CB -0.077 29.614 29.700 -0.014 0.000 0.746 282 E HN 0.431 nan 8.360 nan 0.000 0.466 283 Q N -0.165 119.487 119.800 -0.247 0.000 1.969 283 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 283 Q C 2.306 178.112 176.000 -0.323 0.000 0.978 283 Q CA 0.995 56.667 55.803 -0.219 0.000 0.830 283 Q CB -0.230 28.422 28.738 -0.143 0.000 0.896 283 Q HN 0.235 nan 8.270 nan 0.000 0.431 284 L N 0.598 121.566 121.223 -0.425 0.000 2.010 284 L HA -0.330 4.010 4.340 -0.000 0.000 0.219 284 L C 2.567 179.349 176.870 -0.146 0.000 1.077 284 L CA 1.445 56.078 54.840 -0.346 0.000 0.773 284 L CB -0.819 40.823 42.059 -0.695 0.000 0.892 284 L HN 0.282 nan 8.230 nan 0.000 0.436 285 A N -0.193 122.480 122.820 -0.245 0.000 1.873 285 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 285 A C 2.387 179.800 177.584 -0.285 0.000 1.193 285 A CA 2.163 54.152 52.037 -0.079 0.000 0.629 285 A CB -0.657 18.317 19.000 -0.044 0.000 0.826 285 A HN 0.364 nan 8.150 nan 0.000 0.447 286 R N -0.861 119.364 120.500 -0.458 0.000 2.091 286 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 286 R C 2.226 178.330 176.300 -0.326 0.000 1.136 286 R CA 1.221 57.090 56.100 -0.385 0.000 0.959 286 R CB -0.452 29.711 30.300 -0.229 0.000 0.856 286 R HN 0.517 nan 8.270 nan 0.000 0.437 287 A N -0.201 122.174 122.820 -0.742 0.000 2.248 287 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 287 A C 1.345 178.667 177.584 -0.436 0.000 1.174 287 A CA 1.042 52.255 52.037 -1.374 0.000 0.750 287 A CB -0.257 18.133 19.000 -1.016 0.000 0.780 287 A HN 0.530 nan 8.150 nan 0.000 0.478 288 G N -2.594 106.124 108.800 -0.137 0.000 2.159 288 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 288 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 288 G C -0.096 174.712 174.900 -0.152 0.000 0.986 288 G CA 0.029 45.128 45.100 -0.003 0.000 0.651 288 G HN 0.306 nan 8.290 nan 0.000 0.523 289 F N 0.535 120.508 119.950 0.038 0.000 2.377 289 F HA 0.736 5.263 4.527 -0.000 0.000 0.328 289 F C 0.586 176.447 175.800 0.101 0.000 1.094 289 F CA -0.934 57.052 58.000 -0.024 0.000 1.093 289 F CB 0.924 39.876 39.000 -0.080 0.000 1.214 289 F HN 0.294 nan 8.300 nan 0.000 0.518 290 Y N 0.015 120.418 120.300 0.171 0.000 2.553 290 Y HA 0.859 5.409 4.550 -0.000 0.000 0.347 290 Y C -0.907 174.800 175.900 -0.321 0.000 1.019 290 Y CA -2.420 55.572 58.100 -0.179 0.000 1.032 290 Y CB 0.516 38.907 38.460 -0.116 0.000 1.284 290 Y HN 0.750 nan 8.280 nan 0.000 0.466 291 A N 2.851 125.349 122.820 -0.536 0.000 2.316 291 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 291 A C -0.039 177.558 177.584 0.022 0.000 1.115 291 A CA -0.789 51.053 52.037 -0.325 0.000 0.812 291 A CB 0.243 18.928 19.000 -0.524 0.000 1.064 291 A HN 0.978 nan 8.150 nan 0.000 0.489 292 L N 1.830 123.094 121.223 0.068 0.000 2.700 292 L HA 0.254 4.594 4.340 -0.000 0.000 0.234 292 L C 1.511 178.443 176.870 0.103 0.000 1.156 292 L CA 0.488 55.395 54.840 0.112 0.000 0.946 292 L CB -0.322 41.791 42.059 0.090 0.000 1.216 292 L HN 1.144 nan 8.230 nan 0.000 0.493 293 G N 1.151 110.025 108.800 0.122 0.000 2.258 293 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.274 293 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.274 293 G C 0.225 175.208 174.900 0.138 0.000 1.021 293 G CA 0.320 45.502 45.100 0.137 0.000 0.798 293 G HN 0.575 nan 8.290 nan 0.000 0.507 294 E N -0.109 120.183 120.200 0.152 0.000 3.651 294 E HA 0.468 4.818 4.350 -0.000 0.000 0.220 294 E C 1.038 177.717 176.600 0.132 0.000 1.222 294 E CA 0.139 56.611 56.400 0.120 0.000 1.114 294 E CB 0.298 30.046 29.700 0.080 0.000 1.278 294 E HN 1.273 nan 8.360 nan 0.000 0.412 295 G N 2.778 111.696 108.800 0.197 0.000 2.512 295 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.254 295 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.254 295 G C 0.212 175.124 174.900 0.020 0.000 1.199 295 G CA 0.120 45.336 45.100 0.194 0.000 0.941 295 G HN 0.540 nan 8.290 nan 0.000 0.569 296 D N 1.099 121.202 120.400 -0.494 0.000 2.370 296 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 296 D C 0.549 176.936 176.300 0.146 0.000 1.143 296 D CA 0.093 53.789 54.000 -0.508 0.000 0.834 296 D CB -0.146 40.057 40.800 -0.995 0.000 0.944 296 D HN 0.601 nan 8.370 nan 0.000 0.504 297 K N 0.643 121.123 120.400 0.134 0.000 2.379 297 K HA 0.306 4.626 4.320 -0.000 0.000 0.284 297 K C 0.220 176.890 176.600 0.117 0.000 1.044 297 K CA -0.323 56.038 56.287 0.123 0.000 0.974 297 K CB 1.712 34.250 32.500 0.063 0.000 0.962 297 K HN 0.119 nan 8.250 nan 0.000 0.474 298 V N -0.396 119.565 119.914 0.077 0.000 3.141 298 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 298 V C -0.800 175.230 176.094 -0.106 0.000 1.157 298 V CA -1.044 61.227 62.300 -0.048 0.000 1.041 298 V CB 2.102 33.900 31.823 -0.040 0.000 1.071 298 V HN 0.739 nan 8.190 nan 0.000 0.441 299 K N 0.267 120.505 120.400 -0.270 0.000 2.527 299 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 299 K C -1.486 174.944 176.600 -0.284 0.000 0.937 299 K CA -0.488 55.626 56.287 -0.288 0.000 0.826 299 K CB 2.213 34.415 32.500 -0.495 0.000 1.359 299 K HN 1.122 nan 8.250 nan 0.000 0.434 300 C N 4.564 123.737 119.300 -0.212 0.000 2.514 300 C HA 0.277 4.737 4.460 -0.000 0.000 0.392 300 C C 1.759 176.653 174.990 -0.160 0.000 1.294 300 C CA -0.570 58.218 59.018 -0.382 0.000 1.957 300 C CB -1.171 26.272 27.740 -0.494 0.000 2.541 300 C HN 0.868 nan 8.230 nan 0.000 0.569 301 F N 4.114 124.064 119.950 -0.000 0.000 2.641 301 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 301 F C 1.646 177.472 175.800 0.044 0.000 1.146 301 F CA 1.572 59.659 58.000 0.146 0.000 1.464 301 F CB -0.790 38.250 39.000 0.066 0.000 1.101 301 F HN 0.820 nan 8.300 nan 0.000 0.585 302 H N 0.500 119.041 119.070 -0.882 0.000 2.570 302 H HA 0.034 4.590 4.556 -0.000 0.000 0.268 302 H C 2.389 177.554 175.328 -0.271 0.000 1.175 302 H CA 1.500 57.154 56.048 -0.656 0.000 1.686 302 H CB -0.247 28.981 29.762 -0.889 0.000 1.456 302 H HN 0.285 nan 8.280 nan 0.000 0.592 303 C N 0.977 120.338 119.300 0.103 0.000 2.410 303 C HA 0.211 4.671 4.460 -0.000 0.000 0.281 303 C C 1.897 176.852 174.990 -0.059 0.000 1.318 303 C CA 0.887 59.956 59.018 0.085 0.000 1.776 303 C CB -1.198 26.605 27.740 0.106 0.000 1.942 303 C HN 0.902 nan 8.230 nan 0.000 0.508 304 G N 0.025 108.746 108.800 -0.132 0.000 2.143 304 G HA2 0.059 4.019 3.960 -0.000 0.000 0.249 304 G HA3 0.059 4.019 3.960 -0.000 0.000 0.249 304 G C 0.378 175.123 174.900 -0.258 0.000 0.981 304 G CA 0.311 45.328 45.100 -0.139 0.000 0.665 304 G HN 1.327 nan 8.290 nan 0.000 0.528 305 G N -0.126 108.363 108.800 -0.519 0.000 2.442 305 G HA2 0.660 4.620 3.960 -0.000 0.000 0.249 305 G HA3 0.660 4.620 3.960 -0.000 0.000 0.249 305 G C 0.491 175.080 174.900 -0.517 0.000 1.263 305 G CA 0.479 44.941 45.100 -1.064 0.000 0.846 305 G HN 1.225 nan 8.290 nan 0.000 0.555 306 G N -0.108 108.552 108.800 -0.233 0.000 2.416 306 G HA2 0.561 4.521 3.960 -0.000 0.000 0.329 306 G HA3 0.561 4.521 3.960 -0.000 0.000 0.329 306 G C -1.281 173.619 174.900 0.001 0.000 1.173 306 G CA -0.490 44.574 45.100 -0.059 0.000 0.929 306 G HN 0.491 nan 8.290 nan 0.000 0.475 307 L N 0.907 122.098 121.223 -0.054 0.000 2.386 307 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 307 L C 0.247 177.041 176.870 -0.126 0.000 0.993 307 L CA -0.439 54.266 54.840 -0.225 0.000 0.819 307 L CB 2.284 44.116 42.059 -0.378 0.000 1.294 307 L HN 0.591 nan 8.230 nan 0.000 0.414 308 T N 0.540 114.908 114.554 -0.310 0.000 2.864 308 T HA 0.492 4.842 4.350 -0.000 0.000 0.299 308 T C -1.121 173.414 174.700 -0.276 0.000 1.166 308 T CA -0.523 61.481 62.100 -0.161 0.000 1.007 308 T CB 1.941 70.745 68.868 -0.106 0.000 1.219 308 T HN 0.538 nan 8.240 nan 0.000 0.506 309 D N -0.355 119.977 120.400 -0.113 0.000 2.873 309 D HA -0.111 4.529 4.640 -0.000 0.000 0.228 309 D C -0.787 175.463 176.300 -0.084 0.000 1.122 309 D CA 0.511 54.451 54.000 -0.099 0.000 0.758 309 D CB -1.398 39.326 40.800 -0.127 0.000 1.094 309 D HN 0.498 nan 8.370 nan 0.000 0.434 310 W N 1.424 122.661 121.300 -0.105 0.000 2.274 310 W HA 0.114 4.774 4.660 -0.000 0.000 0.345 310 W C 1.587 178.090 176.519 -0.026 0.000 1.265 310 W CA 0.285 57.598 57.345 -0.052 0.000 1.293 310 W CB 0.420 29.859 29.460 -0.036 0.000 1.175 310 W HN -0.179 nan 8.180 nan 0.000 0.577 311 K N 3.354 123.885 120.400 0.219 0.000 2.123 311 K HA 0.215 4.535 4.320 -0.000 0.000 0.248 311 K C -1.659 175.048 176.600 0.178 0.000 0.969 311 K CA -1.560 54.813 56.287 0.142 0.000 0.882 311 K CB 1.035 33.586 32.500 0.085 0.000 1.080 311 K HN 0.035 nan 8.250 nan 0.000 0.441 312 P HA -0.184 nan 4.420 nan 0.000 0.216 312 P C 0.783 178.151 177.300 0.114 0.000 1.150 312 P CA 1.280 64.446 63.100 0.109 0.000 0.837 312 P CB 0.196 31.939 31.700 0.073 0.000 0.786 313 S N -1.927 113.837 115.700 0.106 0.000 2.603 313 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 313 S C 0.604 175.282 174.600 0.130 0.000 0.967 313 S CA 0.032 58.291 58.200 0.099 0.000 0.920 313 S CB -0.809 62.434 63.200 0.071 0.000 0.773 313 S HN 0.225 nan 8.310 nan 0.000 0.529 314 E N 2.050 122.362 120.200 0.188 0.000 2.313 314 E HA 0.320 4.670 4.350 -0.000 0.000 0.272 314 E C -0.997 175.778 176.600 0.291 0.000 1.038 314 E CA -0.597 55.951 56.400 0.247 0.000 0.863 314 E CB 0.565 30.455 29.700 0.316 0.000 1.060 314 E HN 0.210 nan 8.360 nan 0.000 0.402 315 D N 3.049 123.626 120.400 0.295 0.000 2.233 315 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 315 D C -2.064 174.494 176.300 0.431 0.000 1.074 315 D CA -2.595 51.590 54.000 0.309 0.000 0.838 315 D CB 1.651 42.629 40.800 0.297 0.000 1.124 315 D HN -0.021 nan 8.370 nan 0.000 0.475 316 P HA -0.125 nan 4.420 nan 0.000 0.215 316 P C 1.030 178.680 177.300 0.583 0.000 1.163 316 P CA 1.541 64.893 63.100 0.419 0.000 0.894 316 P CB -0.006 31.716 31.700 0.037 0.000 0.791 317 W N 0.118 121.686 121.300 0.446 0.000 2.338 317 W HA -0.146 4.514 4.660 -0.000 0.000 0.304 317 W C 2.495 179.306 176.519 0.487 0.000 1.212 317 W CA 0.909 58.493 57.345 0.398 0.000 1.264 317 W CB -0.710 28.856 29.460 0.177 0.000 1.142 317 W HN 0.060 nan 8.180 nan 0.000 0.512 318 E N -0.170 120.432 120.200 0.670 0.000 2.017 318 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 318 E C 2.262 179.083 176.600 0.369 0.000 0.997 318 E CA 1.262 57.925 56.400 0.438 0.000 0.804 318 E CB -0.342 29.521 29.700 0.272 0.000 0.757 318 E HN 0.179 nan 8.360 nan 0.000 0.448 319 Q N -0.211 119.821 119.800 0.386 0.000 2.135 319 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 319 Q C 1.968 178.314 176.000 0.576 0.000 0.981 319 Q CA 1.466 57.478 55.803 0.347 0.000 0.856 319 Q CB -0.596 28.229 28.738 0.146 0.000 0.902 319 Q HN 0.563 nan 8.270 nan 0.000 0.425 320 H N -0.231 119.203 119.070 0.607 0.000 2.321 320 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 320 H C 1.787 177.452 175.328 0.562 0.000 1.087 320 H CA 1.201 57.690 56.048 0.735 0.000 1.319 320 H CB 0.316 30.509 29.762 0.718 0.000 1.379 320 H HN 0.291 nan 8.280 nan 0.000 0.501 321 A N 0.747 123.919 122.820 0.587 0.000 2.014 321 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 321 A C 2.225 179.991 177.584 0.304 0.000 1.163 321 A CA 1.218 53.497 52.037 0.403 0.000 0.652 321 A CB -0.356 18.903 19.000 0.431 0.000 0.808 321 A HN 0.477 nan 8.150 nan 0.000 0.449 322 K N -1.628 118.867 120.400 0.158 0.000 2.148 322 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 322 K C 1.402 177.828 176.600 -0.289 0.000 1.050 322 K CA 1.547 57.711 56.287 -0.206 0.000 0.942 322 K CB -0.208 31.977 32.500 -0.525 0.000 0.724 322 K HN 0.662 nan 8.250 nan 0.000 0.446 323 W N -1.065 120.231 121.300 -0.008 0.000 2.866 323 W HA 0.193 4.853 4.660 -0.000 0.000 0.258 323 W C -0.090 176.153 176.519 -0.459 0.000 1.183 323 W CA -0.517 56.627 57.345 -0.335 0.000 1.451 323 W CB 0.565 29.614 29.460 -0.685 0.000 0.959 323 W HN -0.136 nan 8.180 nan 0.000 0.622 324 Y N 0.114 120.706 120.300 0.487 0.000 2.658 324 Y HA 0.313 4.863 4.550 -0.000 0.000 0.362 324 Y C -2.009 174.060 175.900 0.281 0.000 1.017 324 Y CA -2.240 56.084 58.100 0.374 0.000 1.134 324 Y CB 0.363 39.077 38.460 0.423 0.000 1.144 324 Y HN -0.215 nan 8.280 nan 0.000 0.655 325 P HA -0.120 nan 4.420 nan 0.000 0.218 325 P C 1.736 179.099 177.300 0.104 0.000 1.149 325 P CA 1.488 64.670 63.100 0.136 0.000 0.817 325 P CB 0.374 32.044 31.700 -0.050 0.000 0.785 326 G N -1.104 107.779 108.800 0.138 0.000 2.679 326 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 326 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 326 G C 0.326 175.293 174.900 0.112 0.000 1.137 326 G CA -0.194 44.977 45.100 0.118 0.000 0.787 326 G HN 0.378 nan 8.290 nan 0.000 0.534 327 C N 1.029 120.399 119.300 0.116 0.000 2.634 327 C HA 0.246 4.706 4.460 -0.000 0.000 0.418 327 C C 2.213 177.137 174.990 -0.110 0.000 1.373 327 C CA -0.189 58.846 59.018 0.029 0.000 1.756 327 C CB 0.412 28.186 27.740 0.058 0.000 2.589 327 C HN 0.598 nan 8.230 nan 0.000 0.602 328 K N 3.740 123.992 120.400 -0.248 0.000 2.103 328 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 328 K C 1.700 178.083 176.600 -0.362 0.000 1.052 328 K CA 1.583 57.685 56.287 -0.307 0.000 0.945 328 K CB -0.420 31.838 32.500 -0.402 0.000 0.722 328 K HN 0.920 nan 8.250 nan 0.000 0.443 329 Y N 1.666 121.559 120.300 -0.678 0.000 2.207 329 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 329 Y C 1.829 177.631 175.900 -0.164 0.000 1.156 329 Y CA 1.460 59.331 58.100 -0.382 0.000 1.182 329 Y CB -0.404 37.809 38.460 -0.412 0.000 0.979 329 Y HN 0.152 nan 8.280 nan 0.000 0.521 330 L N -0.350 120.633 121.223 -0.400 0.000 2.093 330 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 330 L C 2.163 178.839 176.870 -0.323 0.000 1.085 330 L CA 1.575 56.179 54.840 -0.392 0.000 0.755 330 L CB -1.037 40.804 42.059 -0.363 0.000 0.904 330 L HN 0.361 nan 8.230 nan 0.000 0.435 331 L N -0.492 120.599 121.223 -0.220 0.000 2.201 331 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 331 L C 2.253 179.022 176.870 -0.168 0.000 1.105 331 L CA 1.638 56.392 54.840 -0.142 0.000 0.775 331 L CB -0.547 41.485 42.059 -0.046 0.000 0.913 331 L HN 0.430 nan 8.230 nan 0.000 0.440 332 E N -1.580 118.493 120.200 -0.211 0.000 2.122 332 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 332 E C 2.014 178.477 176.600 -0.228 0.000 0.977 332 E CA 0.586 56.885 56.400 -0.168 0.000 0.820 332 E CB -0.087 29.544 29.700 -0.114 0.000 0.770 332 E HN 0.481 nan 8.360 nan 0.000 0.462 333 Q N 0.722 120.296 119.800 -0.377 0.000 2.033 333 Q HA -0.007 4.333 4.340 -0.000 0.000 0.196 333 Q C 1.919 177.577 176.000 -0.569 0.000 0.970 333 Q CA 1.084 56.612 55.803 -0.459 0.000 0.828 333 Q CB 0.105 28.477 28.738 -0.611 0.000 0.895 333 Q HN 0.100 nan 8.270 nan 0.000 0.440 334 K N -0.384 119.609 120.400 -0.679 0.000 2.352 334 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 334 K C 0.724 177.119 176.600 -0.341 0.000 1.038 334 K CA 0.668 56.527 56.287 -0.713 0.000 1.023 334 K CB 0.829 32.642 32.500 -1.146 0.000 0.840 334 K HN 0.292 nan 8.250 nan 0.000 0.519 335 G N 1.705 110.371 108.800 -0.222 0.000 2.796 335 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.571 335 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.571 335 G C 0.364 175.252 174.900 -0.020 0.000 1.370 335 G CA -0.065 44.977 45.100 -0.096 0.000 0.856 335 G HN 0.220 nan 8.290 nan 0.000 0.538 336 Q N -0.337 119.464 119.800 0.001 0.000 2.096 336 Q HA -0.027 4.313 4.340 -0.000 0.000 0.197 336 Q C 2.380 178.403 176.000 0.038 0.000 0.964 336 Q CA 1.489 57.304 55.803 0.020 0.000 0.838 336 Q CB -0.057 28.686 28.738 0.009 0.000 0.906 336 Q HN 0.663 nan 8.270 nan 0.000 0.444 337 E N 0.814 121.034 120.200 0.033 0.000 2.070 337 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 337 E C 1.760 178.390 176.600 0.051 0.000 1.004 337 E CA 1.279 57.697 56.400 0.030 0.000 0.805 337 E CB -0.596 29.117 29.700 0.023 0.000 0.744 337 E HN 0.421 nan 8.360 nan 0.000 0.451 338 Y N 1.412 121.679 120.300 -0.054 0.000 2.036 338 Y HA -0.246 4.304 4.550 -0.000 0.000 0.273 338 Y C 2.429 178.321 175.900 -0.014 0.000 1.135 338 Y CA 1.957 60.026 58.100 -0.053 0.000 1.106 338 Y CB -0.502 37.893 38.460 -0.107 0.000 0.976 338 Y HN -0.088 nan 8.280 nan 0.000 0.483 339 I N 0.533 121.252 120.570 0.248 0.000 2.113 339 I HA -0.457 3.713 4.170 -0.000 0.000 0.242 339 I C 2.029 178.195 176.117 0.081 0.000 1.064 339 I CA 1.881 63.283 61.300 0.171 0.000 1.320 339 I CB -0.683 37.395 38.000 0.130 0.000 1.028 339 I HN 0.389 nan 8.210 nan 0.000 0.406 340 N N 0.764 119.489 118.700 0.041 0.000 2.289 340 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 340 N C 1.596 177.119 175.510 0.022 0.000 1.016 340 N CA 0.972 54.040 53.050 0.030 0.000 0.872 340 N CB -0.555 37.936 38.487 0.006 0.000 0.973 340 N HN 0.415 nan 8.380 nan 0.000 0.433 341 N N 1.245 119.921 118.700 -0.041 0.000 2.106 341 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 341 N C 1.687 177.134 175.510 -0.105 0.000 1.029 341 N CA 0.463 53.462 53.050 -0.086 0.000 0.848 341 N CB -0.077 38.320 38.487 -0.150 0.000 1.007 341 N HN 0.134 nan 8.380 nan 0.000 0.423 342 I N 0.992 121.467 120.570 -0.159 0.000 2.315 342 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 342 I C 2.057 178.085 176.117 -0.148 0.000 1.125 342 I CA 1.330 62.525 61.300 -0.174 0.000 1.392 342 I CB -1.122 36.783 38.000 -0.158 0.000 1.065 342 I HN 0.311 nan 8.210 nan 0.000 0.424 343 H N 0.260 119.284 119.070 -0.077 0.000 2.384 343 H HA 0.063 4.619 4.556 -0.000 0.000 0.300 343 H C 2.448 177.756 175.328 -0.034 0.000 1.057 343 H CA 0.899 56.923 56.048 -0.040 0.000 1.370 343 H CB 0.261 30.000 29.762 -0.038 0.000 1.417 343 H HN 0.254 nan 8.280 nan 0.000 0.527 344 L N 0.242 121.494 121.223 0.047 0.000 2.079 344 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 344 L C 2.519 179.374 176.870 -0.025 0.000 1.081 344 L CA 1.370 56.212 54.840 0.003 0.000 0.752 344 L CB -0.599 41.456 42.059 -0.006 0.000 0.896 344 L HN 0.222 nan 8.230 nan 0.000 0.433 345 T N -2.296 112.234 114.554 -0.041 0.000 2.788 345 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 345 T C 1.756 176.447 174.700 -0.016 0.000 1.044 345 T CA 1.479 63.551 62.100 -0.046 0.000 1.139 345 T CB -0.359 68.463 68.868 -0.076 0.000 0.867 345 T HN 0.512 nan 8.240 nan 0.000 0.454 346 H N 1.038 119.999 119.070 -0.181 0.000 2.284 346 H HA -0.067 4.488 4.556 -0.000 0.000 0.304 346 H C 2.474 177.718 175.328 -0.140 0.000 1.069 346 H CA 1.354 57.279 56.048 -0.204 0.000 1.327 346 H CB 0.088 29.646 29.762 -0.340 0.000 1.387 346 H HN 0.419 nan 8.280 nan 0.000 0.498 347 S N 0.807 116.386 115.700 -0.202 0.000 2.440 347 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 347 S C 2.167 176.693 174.600 -0.124 0.000 1.010 347 S CA 1.020 59.078 58.200 -0.236 0.000 0.972 347 S CB -0.535 62.578 63.200 -0.144 0.000 0.774 347 S HN 0.451 nan 8.310 nan 0.000 0.501 348 L N 1.097 122.277 121.223 -0.070 0.000 2.095 348 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 348 L C 2.841 179.689 176.870 -0.038 0.000 1.080 348 L CA 1.712 56.524 54.840 -0.047 0.000 0.759 348 L CB -0.338 41.701 42.059 -0.033 0.000 0.914 348 L HN 0.424 nan 8.230 nan 0.000 0.439 349 E N 0.030 120.218 120.200 -0.020 0.000 2.047 349 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 349 E C 1.888 178.480 176.600 -0.013 0.000 0.987 349 E CA 1.366 57.766 56.400 0.000 0.000 0.799 349 E CB -0.033 29.692 29.700 0.041 0.000 0.752 349 E HN 0.493 nan 8.360 nan 0.000 0.449 350 E N 0.043 120.214 120.200 -0.049 0.000 2.147 350 E HA -0.270 4.079 4.350 -0.000 0.000 0.199 350 E C 2.187 178.752 176.600 -0.058 0.000 1.005 350 E CA 1.249 57.600 56.400 -0.081 0.000 0.810 350 E CB -0.260 29.324 29.700 -0.194 0.000 0.736 350 E HN 0.380 nan 8.360 nan 0.000 0.460 351 C N 0.418 119.683 119.300 -0.058 0.000 2.541 351 C HA -0.079 4.381 4.460 -0.000 0.000 0.282 351 C C 2.485 177.458 174.990 -0.029 0.000 1.263 351 C CA 0.519 59.511 59.018 -0.043 0.000 1.709 351 C CB -1.005 26.710 27.740 -0.041 0.000 2.097 351 C HN 0.384 nan 8.230 nan 0.000 0.480 352 L N 0.868 122.077 121.223 -0.024 0.000 2.351 352 L HA -0.113 4.227 4.340 -0.000 0.000 0.220 352 L C 2.400 179.261 176.870 -0.015 0.000 1.127 352 L CA 0.874 55.703 54.840 -0.018 0.000 0.786 352 L CB -0.634 41.416 42.059 -0.016 0.000 0.914 352 L HN 0.333 nan 8.230 nan 0.000 0.443 353 V N -0.459 119.445 119.914 -0.015 0.000 2.379 353 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 353 V C 2.481 178.567 176.094 -0.013 0.000 1.035 353 V CA 1.263 63.557 62.300 -0.012 0.000 1.035 353 V CB -0.384 31.434 31.823 -0.008 0.000 0.673 353 V HN 0.374 nan 8.190 nan 0.000 0.457 354 R N 0.694 121.183 120.500 -0.018 0.000 2.211 354 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 354 R C 2.194 178.485 176.300 -0.015 0.000 1.144 354 R CA 1.783 57.873 56.100 -0.018 0.000 0.992 354 R CB -0.673 29.613 30.300 -0.024 0.000 0.869 354 R HN 0.758 nan 8.270 nan 0.000 0.462 355 T N -2.999 111.546 114.554 -0.014 0.000 3.051 355 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 355 T C 1.487 176.182 174.700 -0.009 0.000 1.127 355 T CA 1.346 63.439 62.100 -0.012 0.000 1.107 355 T CB -0.030 68.831 68.868 -0.012 0.000 0.898 355 T HN 0.080 nan 8.240 nan 0.000 0.517 356 T N 1.051 115.600 114.554 -0.009 0.000 3.060 356 T HA 0.227 4.577 4.350 -0.000 0.000 0.249 356 T C 0.080 174.776 174.700 -0.007 0.000 1.079 356 T CA -0.214 61.882 62.100 -0.007 0.000 1.013 356 T CB -0.058 68.806 68.868 -0.006 0.000 0.975 356 T HN 0.631 nan 8.240 nan 0.000 0.518 357 E N 0.000 120.195 120.200 -0.008 0.000 2.725 357 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 357 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 357 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440