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 2jk7_1_A DATA FIRST_RESID 250 DATA SEQUENCE FPNSTNLPRN PSMADYEARI FTFGTWIYSV NKEQLARAGF YALGEGDKVK DATA SEQUENCE CFHCGGGLTD WKPSEDPWEQ HAKWYPGCKY LLEQKGQEYI NNIHLTH 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 250 F HA 0.000 nan 4.527 nan 0.000 0.279 250 F C 0.000 175.843 175.800 0.072 0.000 0.967 250 F CA 0.000 58.050 58.000 0.083 0.000 1.383 250 F CB 0.000 39.041 39.000 0.068 0.000 1.145 251 P HA 0.122 nan 4.420 nan 0.000 0.270 251 P C -0.905 176.478 177.300 0.138 0.000 1.227 251 P CA -0.236 62.898 63.100 0.057 0.000 0.788 251 P CB 0.806 32.597 31.700 0.151 0.000 0.926 252 N N -0.618 118.122 118.700 0.068 0.000 2.530 252 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 252 N C 0.354 175.966 175.510 0.170 0.000 1.168 252 N CA -0.116 53.004 53.050 0.116 0.000 0.979 252 N CB 0.592 39.098 38.487 0.033 0.000 1.141 252 N HN 0.213 nan 8.380 nan 0.000 0.459 253 S N -0.539 115.264 115.700 0.172 0.000 2.589 253 S HA 0.065 4.535 4.470 -0.000 0.000 0.235 253 S C 0.461 175.148 174.600 0.145 0.000 1.051 253 S CA -0.104 58.190 58.200 0.157 0.000 0.978 253 S CB -0.124 63.158 63.200 0.137 0.000 0.929 253 S HN 0.856 nan 8.310 nan 0.000 0.523 254 T N 1.253 115.890 114.554 0.139 0.000 2.753 254 T HA 0.235 4.585 4.350 -0.000 0.000 0.309 254 T C 0.486 175.300 174.700 0.189 0.000 1.043 254 T CA -0.301 61.875 62.100 0.125 0.000 0.964 254 T CB 0.194 69.116 68.868 0.090 0.000 1.206 254 T HN 0.005 nan 8.240 nan 0.000 0.528 255 N N 0.126 118.925 118.700 0.166 0.000 2.279 255 N HA 0.240 4.980 4.740 -0.000 0.000 0.226 255 N C -0.784 174.848 175.510 0.202 0.000 1.126 255 N CA 0.006 53.202 53.050 0.243 0.000 0.846 255 N CB 0.039 38.623 38.487 0.162 0.000 1.050 255 N HN 0.496 nan 8.380 nan 0.000 0.502 256 L N 1.889 123.137 121.223 0.042 0.000 2.298 256 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 256 L C -2.388 174.296 176.870 -0.310 0.000 1.013 256 L CA -1.823 52.980 54.840 -0.061 0.000 0.824 256 L CB 1.831 43.882 42.059 -0.013 0.000 1.221 256 L HN -0.323 nan 8.230 nan 0.000 0.418 257 P HA 0.004 nan 4.420 nan 0.000 0.260 257 P C 0.346 177.544 177.300 -0.169 0.000 1.185 257 P CA -0.120 62.749 63.100 -0.384 0.000 0.763 257 P CB 0.473 32.230 31.700 0.094 0.000 0.776 258 R N 3.190 123.581 120.500 -0.182 0.000 2.152 258 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 258 R C 0.231 176.515 176.300 -0.027 0.000 1.117 258 R CA 1.177 57.224 56.100 -0.089 0.000 0.981 258 R CB -0.256 29.986 30.300 -0.096 0.000 0.870 258 R HN 0.428 nan 8.270 nan 0.000 0.451 259 N N -0.164 118.550 118.700 0.024 0.000 2.762 259 N HA 0.178 4.918 4.740 -0.000 0.000 0.252 259 N C -2.361 173.162 175.510 0.023 0.000 1.269 259 N CA -1.882 51.180 53.050 0.020 0.000 0.799 259 N CB 1.549 40.045 38.487 0.014 0.000 1.173 259 N HN -0.175 nan 8.380 nan 0.000 0.516 260 P HA -0.142 nan 4.420 nan 0.000 0.216 260 P C 1.253 178.484 177.300 -0.114 0.000 1.153 260 P CA 1.456 64.534 63.100 -0.037 0.000 0.858 260 P CB 0.189 31.872 31.700 -0.028 0.000 0.789 261 S N -2.333 113.296 115.700 -0.118 0.000 2.537 261 S HA -0.064 4.406 4.470 -0.000 0.000 0.240 261 S C 1.360 175.821 174.600 -0.232 0.000 0.981 261 S CA 0.984 59.096 58.200 -0.147 0.000 0.948 261 S CB -0.813 62.317 63.200 -0.117 0.000 0.759 261 S HN 0.008 nan 8.310 nan 0.000 0.531 262 M N 0.562 119.975 119.600 -0.312 0.000 2.692 262 M HA 0.448 4.928 4.480 -0.000 0.000 0.372 262 M C 1.226 177.113 176.300 -0.687 0.000 1.192 262 M CA -0.134 54.896 55.300 -0.451 0.000 0.928 262 M CB 0.049 32.231 32.600 -0.695 0.000 1.366 262 M HN 0.451 nan 8.290 nan 0.000 0.517 263 A N -0.116 122.265 122.820 -0.733 0.000 2.238 263 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 263 A C 0.267 177.419 177.584 -0.719 0.000 1.177 263 A CA 0.495 51.809 52.037 -1.206 0.000 0.804 263 A CB -0.085 18.537 19.000 -0.630 0.000 0.823 263 A HN 0.341 nan 8.150 nan 0.000 0.482 264 D N -1.266 118.885 120.400 -0.416 0.000 2.344 264 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 264 D C 0.293 176.540 176.300 -0.088 0.000 1.064 264 D CA -0.514 53.376 54.000 -0.183 0.000 0.829 264 D CB 0.987 41.722 40.800 -0.109 0.000 1.129 264 D HN 0.250 nan 8.370 nan 0.000 0.506 265 Y N 2.655 122.898 120.300 -0.094 0.000 2.219 265 Y HA -0.356 4.194 4.550 -0.000 0.000 0.283 265 Y C 1.797 177.697 175.900 0.001 0.000 1.191 265 Y CA 1.953 60.040 58.100 -0.021 0.000 1.199 265 Y CB 0.332 38.801 38.460 0.015 0.000 0.972 265 Y HN 0.308 nan 8.280 nan 0.000 0.527 266 E N 0.349 120.620 120.200 0.118 0.000 2.028 266 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 266 E C 2.530 179.123 176.600 -0.011 0.000 0.988 266 E CA 1.157 57.592 56.400 0.059 0.000 0.799 266 E CB -1.107 28.621 29.700 0.047 0.000 0.755 266 E HN 0.562 nan 8.360 nan 0.000 0.447 267 A N 2.060 124.852 122.820 -0.046 0.000 1.873 267 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 267 A C 2.236 179.818 177.584 -0.003 0.000 1.193 267 A CA 1.995 54.009 52.037 -0.039 0.000 0.629 267 A CB -0.551 18.375 19.000 -0.123 0.000 0.826 267 A HN 0.135 nan 8.150 nan 0.000 0.447 268 R N -1.295 119.158 120.500 -0.078 0.000 2.075 268 R HA -0.123 4.216 4.340 -0.000 0.000 0.230 268 R C 2.098 178.439 176.300 0.069 0.000 1.140 268 R CA 1.507 57.601 56.100 -0.010 0.000 0.928 268 R CB -0.814 29.479 30.300 -0.012 0.000 0.834 268 R HN 0.504 nan 8.270 nan 0.000 0.429 269 I N 0.982 121.480 120.570 -0.119 0.000 2.300 269 I HA -0.301 3.869 4.170 -0.000 0.000 0.252 269 I C 1.984 178.201 176.117 0.168 0.000 1.119 269 I CA 1.208 62.462 61.300 -0.077 0.000 1.384 269 I CB -0.390 37.359 38.000 -0.418 0.000 1.062 269 I HN 0.078 nan 8.210 nan 0.000 0.426 270 F N 1.299 121.233 119.950 -0.026 0.000 2.202 270 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 270 F C 2.711 178.503 175.800 -0.013 0.000 1.082 270 F CA 1.929 59.924 58.000 -0.008 0.000 1.313 270 F CB -1.206 37.776 39.000 -0.030 0.000 1.024 270 F HN 0.334 nan 8.300 nan 0.000 0.495 271 T N -2.603 111.848 114.554 -0.172 0.000 2.962 271 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 271 T C 1.539 175.955 174.700 -0.475 0.000 1.088 271 T CA 1.018 62.879 62.100 -0.399 0.000 1.127 271 T CB -1.183 67.458 68.868 -0.378 0.000 0.883 271 T HN 0.211 nan 8.240 nan 0.000 0.493 272 F N 1.646 121.472 119.950 -0.206 0.000 2.664 272 F HA 0.474 5.001 4.527 -0.000 0.000 0.301 272 F C 2.227 178.004 175.800 -0.038 0.000 1.126 272 F CA -0.652 57.244 58.000 -0.174 0.000 1.373 272 F CB -0.457 38.325 39.000 -0.363 0.000 1.042 272 F HN 0.249 nan 8.300 nan 0.000 0.535 273 G N 0.351 109.148 108.800 -0.005 0.000 2.469 273 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 273 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 273 G C 1.690 176.632 174.900 0.070 0.000 1.136 273 G CA 1.765 46.868 45.100 0.004 0.000 0.759 273 G HN 0.419 nan 8.290 nan 0.000 0.562 274 T N -5.090 109.513 114.554 0.081 0.000 3.044 274 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 274 T C 0.892 175.701 174.700 0.182 0.000 1.019 274 T CA -0.571 61.585 62.100 0.095 0.000 0.921 274 T CB -0.255 68.632 68.868 0.032 0.000 1.053 274 T HN 0.326 nan 8.240 nan 0.000 0.533 275 W N 3.505 124.833 121.300 0.046 0.000 2.568 275 W HA -0.079 4.580 4.660 -0.000 0.000 0.343 275 W C 0.345 176.882 176.519 0.030 0.000 1.097 275 W CA -0.372 57.044 57.345 0.118 0.000 1.171 275 W CB 0.220 29.836 29.460 0.260 0.000 1.142 275 W HN 0.465 nan 8.180 nan 0.000 0.569 276 I N 3.835 124.181 120.570 -0.374 0.000 3.928 276 I HA 0.183 4.353 4.170 -0.000 0.000 0.335 276 I C -0.483 175.171 176.117 -0.772 0.000 1.325 276 I CA -0.092 60.899 61.300 -0.515 0.000 1.107 276 I CB -0.847 36.829 38.000 -0.541 0.000 1.014 276 I HN 0.152 nan 8.210 nan 0.000 0.400 277 Y N 0.988 120.809 120.300 -0.798 0.000 2.376 277 Y HA 0.415 4.965 4.550 -0.000 0.000 0.325 277 Y C 1.919 177.680 175.900 -0.231 0.000 1.199 277 Y CA -0.136 57.596 58.100 -0.612 0.000 1.206 277 Y CB 1.281 39.191 38.460 -0.917 0.000 1.229 277 Y HN 0.101 nan 8.280 nan 0.000 0.480 278 S N -0.671 115.071 115.700 0.069 0.000 2.561 278 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 278 S C 0.236 174.929 174.600 0.155 0.000 0.977 278 S CA -0.017 58.245 58.200 0.102 0.000 0.926 278 S CB -1.158 62.084 63.200 0.070 0.000 0.769 278 S HN 0.405 nan 8.310 nan 0.000 0.533 279 V N 1.784 121.830 119.914 0.220 0.000 2.521 279 V HA 0.291 4.411 4.120 -0.000 0.000 0.286 279 V C 0.347 176.513 176.094 0.120 0.000 1.034 279 V CA -0.989 61.392 62.300 0.135 0.000 1.045 279 V CB -0.705 31.114 31.823 -0.006 0.000 0.974 279 V HN 0.358 nan 8.190 nan 0.000 0.480 280 N N 4.460 123.157 118.700 -0.005 0.000 2.417 280 N HA -0.017 4.723 4.740 -0.000 0.000 0.272 280 N C 1.289 176.625 175.510 -0.291 0.000 1.304 280 N CA 0.441 53.447 53.050 -0.073 0.000 0.906 280 N CB 0.615 39.078 38.487 -0.040 0.000 1.135 280 N HN 0.868 nan 8.380 nan 0.000 0.483 281 K N 1.978 122.128 120.400 -0.416 0.000 2.280 281 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 281 K C 0.810 176.961 176.600 -0.749 0.000 1.047 281 K CA 1.154 56.846 56.287 -0.993 0.000 0.942 281 K CB 0.079 31.994 32.500 -0.975 0.000 0.739 281 K HN 0.408 nan 8.250 nan 0.000 0.457 282 E N 1.703 121.713 120.200 -0.316 0.000 2.028 282 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 282 E C 2.164 178.734 176.600 -0.050 0.000 0.988 282 E CA 1.404 57.755 56.400 -0.081 0.000 0.799 282 E CB -0.112 29.622 29.700 0.056 0.000 0.755 282 E HN 0.369 nan 8.360 nan 0.000 0.447 283 Q N -0.013 119.733 119.800 -0.089 0.000 2.096 283 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 283 Q C 2.255 178.168 176.000 -0.145 0.000 0.982 283 Q CA 1.159 56.931 55.803 -0.051 0.000 0.850 283 Q CB -0.175 28.547 28.738 -0.027 0.000 0.901 283 Q HN 0.266 nan 8.270 nan 0.000 0.422 284 L N -0.174 120.869 121.223 -0.301 0.000 2.012 284 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 284 L C 2.494 179.298 176.870 -0.109 0.000 1.073 284 L CA 1.163 55.842 54.840 -0.270 0.000 0.748 284 L CB -0.608 41.031 42.059 -0.700 0.000 0.891 284 L HN 0.251 nan 8.230 nan 0.000 0.431 285 A N -0.203 122.441 122.820 -0.293 0.000 1.902 285 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 285 A C 2.372 179.980 177.584 0.039 0.000 1.181 285 A CA 1.439 53.382 52.037 -0.157 0.000 0.623 285 A CB -0.481 18.215 19.000 -0.507 0.000 0.818 285 A HN 0.316 nan 8.150 nan 0.000 0.443 286 R N -0.660 119.933 120.500 0.155 0.000 2.092 286 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 286 R C 2.125 178.461 176.300 0.059 0.000 1.119 286 R CA 1.072 57.349 56.100 0.296 0.000 0.970 286 R CB -0.387 30.107 30.300 0.322 0.000 0.864 286 R HN 0.487 nan 8.270 nan 0.000 0.440 287 A N 0.095 122.655 122.820 -0.434 0.000 2.235 287 A HA 0.157 4.477 4.320 -0.000 0.000 0.208 287 A C 1.282 178.440 177.584 -0.709 0.000 1.172 287 A CA 0.909 52.138 52.037 -1.347 0.000 0.786 287 A CB -0.140 18.300 19.000 -0.934 0.000 0.804 287 A HN 0.481 nan 8.150 nan 0.000 0.479 288 G N -2.350 106.295 108.800 -0.259 0.000 2.131 288 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.223 288 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.223 288 G C -0.143 174.625 174.900 -0.221 0.000 0.990 288 G CA 0.082 45.042 45.100 -0.234 0.000 0.671 288 G HN 0.320 nan 8.290 nan 0.000 0.521 289 F N 0.080 120.098 119.950 0.114 0.000 2.483 289 F HA 0.806 5.333 4.527 -0.000 0.000 0.329 289 F C 0.517 176.502 175.800 0.307 0.000 1.064 289 F CA -1.145 56.942 58.000 0.146 0.000 0.986 289 F CB 1.216 40.234 39.000 0.030 0.000 1.218 289 F HN 0.277 nan 8.300 nan 0.000 0.484 290 Y N -0.646 119.801 120.300 0.245 0.000 2.562 290 Y HA 0.845 5.395 4.550 -0.000 0.000 0.345 290 Y C -0.934 174.762 175.900 -0.341 0.000 1.045 290 Y CA -2.173 55.896 58.100 -0.052 0.000 1.028 290 Y CB 0.834 39.254 38.460 -0.067 0.000 1.297 290 Y HN 0.757 nan 8.280 nan 0.000 0.463 291 A N 3.130 125.402 122.820 -0.914 0.000 2.363 291 A HA 0.438 4.758 4.320 -0.000 0.000 0.270 291 A C 0.247 177.620 177.584 -0.352 0.000 1.121 291 A CA -0.713 50.874 52.037 -0.750 0.000 0.800 291 A CB 0.146 18.528 19.000 -1.030 0.000 1.052 291 A HN 0.996 nan 8.150 nan 0.000 0.493 292 L N 2.440 123.527 121.223 -0.228 0.000 2.591 292 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 292 L C 1.776 178.611 176.870 -0.058 0.000 1.133 292 L CA 0.743 55.507 54.840 -0.127 0.000 0.880 292 L CB -0.452 41.536 42.059 -0.118 0.000 1.033 292 L HN 1.159 nan 8.230 nan 0.000 0.450 293 G N 1.685 110.462 108.800 -0.039 0.000 2.155 293 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 293 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 293 G C 0.158 175.072 174.900 0.023 0.000 0.983 293 G CA 0.634 45.733 45.100 -0.001 0.000 0.676 293 G HN 0.675 nan 8.290 nan 0.000 0.528 294 E N -1.117 119.100 120.200 0.028 0.000 2.373 294 E HA 0.569 4.919 4.350 -0.000 0.000 0.251 294 E C 0.782 177.400 176.600 0.029 0.000 0.923 294 E CA -0.344 56.070 56.400 0.022 0.000 0.798 294 E CB 1.233 30.932 29.700 -0.002 0.000 1.303 294 E HN 1.686 nan 8.360 nan 0.000 0.412 295 G N 3.857 112.692 108.800 0.057 0.000 2.525 295 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 295 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 295 G C -0.070 174.764 174.900 -0.110 0.000 1.238 295 G CA 0.133 45.250 45.100 0.028 0.000 0.926 295 G HN 0.814 nan 8.290 nan 0.000 0.574 296 D N 0.722 120.902 120.400 -0.368 0.000 2.615 296 D HA 0.245 4.885 4.640 -0.000 0.000 0.236 296 D C 0.435 176.816 176.300 0.135 0.000 1.233 296 D CA -0.092 53.612 54.000 -0.492 0.000 0.829 296 D CB -0.102 40.085 40.800 -1.021 0.000 1.024 296 D HN 0.615 nan 8.370 nan 0.000 0.490 297 K N 0.282 120.735 120.400 0.087 0.000 2.249 297 K HA 0.444 4.764 4.320 -0.000 0.000 0.280 297 K C 0.079 176.696 176.600 0.029 0.000 1.033 297 K CA -0.604 55.721 56.287 0.063 0.000 0.946 297 K CB 2.015 34.502 32.500 -0.022 0.000 1.005 297 K HN 0.122 nan 8.250 nan 0.000 0.469 298 V N -1.055 118.856 119.914 -0.005 0.000 3.159 298 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 298 V C -1.175 174.831 176.094 -0.148 0.000 1.190 298 V CA -1.155 61.057 62.300 -0.147 0.000 1.037 298 V CB 2.099 33.864 31.823 -0.097 0.000 1.060 298 V HN 0.693 nan 8.190 nan 0.000 0.437 299 K N 0.535 120.767 120.400 -0.280 0.000 2.482 299 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 299 K C -1.547 175.118 176.600 0.108 0.000 0.969 299 K CA -0.535 55.669 56.287 -0.140 0.000 0.842 299 K CB 2.360 34.668 32.500 -0.319 0.000 1.359 299 K HN 0.910 nan 8.250 nan 0.000 0.441 300 C N 3.613 122.941 119.300 0.047 0.000 2.303 300 C HA 0.258 4.718 4.460 -0.000 0.000 0.341 300 C C 1.802 176.771 174.990 -0.034 0.000 1.244 300 C CA -0.829 58.093 59.018 -0.160 0.000 1.765 300 C CB -1.807 25.688 27.740 -0.408 0.000 2.379 300 C HN 0.908 nan 8.230 nan 0.000 0.530 301 F N 3.938 123.981 119.950 0.154 0.000 2.236 301 F HA -0.122 4.405 4.527 -0.000 0.000 0.302 301 F C 1.969 177.765 175.800 -0.007 0.000 1.073 301 F CA 2.149 60.178 58.000 0.048 0.000 1.336 301 F CB -0.924 37.986 39.000 -0.149 0.000 1.040 301 F HN 0.815 nan 8.300 nan 0.000 0.507 302 H N 0.778 119.171 119.070 -1.129 0.000 2.297 302 H HA -0.024 4.532 4.556 -0.000 0.000 0.317 302 H C 2.380 177.548 175.328 -0.267 0.000 1.062 302 H CA 2.032 57.658 56.048 -0.704 0.000 1.431 302 H CB -0.451 28.777 29.762 -0.890 0.000 1.452 302 H HN 0.429 nan 8.280 nan 0.000 0.565 303 C N 0.261 119.555 119.300 -0.010 0.000 2.500 303 C HA 0.362 4.822 4.460 -0.000 0.000 0.273 303 C C 1.869 176.771 174.990 -0.147 0.000 1.428 303 C CA 0.574 59.593 59.018 0.002 0.000 1.766 303 C CB -0.737 27.047 27.740 0.074 0.000 1.817 303 C HN 0.825 nan 8.230 nan 0.000 0.543 304 G N 0.440 109.134 108.800 -0.177 0.000 2.155 304 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.257 304 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.257 304 G C 0.468 175.197 174.900 -0.285 0.000 0.983 304 G CA 0.369 45.369 45.100 -0.167 0.000 0.676 304 G HN 1.292 nan 8.290 nan 0.000 0.528 305 G N -0.052 108.425 108.800 -0.537 0.000 2.441 305 G HA2 0.618 4.578 3.960 -0.000 0.000 0.243 305 G HA3 0.618 4.578 3.960 -0.000 0.000 0.243 305 G C 0.557 175.218 174.900 -0.399 0.000 1.281 305 G CA 0.546 45.008 45.100 -1.063 0.000 0.854 305 G HN 1.251 nan 8.290 nan 0.000 0.560 306 G N 0.391 109.119 108.800 -0.120 0.000 2.379 306 G HA2 0.583 4.543 3.960 -0.000 0.000 0.327 306 G HA3 0.583 4.543 3.960 -0.000 0.000 0.327 306 G C -0.655 174.269 174.900 0.040 0.000 1.145 306 G CA -0.633 44.459 45.100 -0.014 0.000 0.905 306 G HN 0.593 nan 8.290 nan 0.000 0.466 307 L N 1.018 122.210 121.223 -0.051 0.000 2.401 307 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 307 L C 0.059 176.807 176.870 -0.204 0.000 0.991 307 L CA -0.710 53.984 54.840 -0.243 0.000 0.818 307 L CB 2.807 44.656 42.059 -0.351 0.000 1.321 307 L HN 0.660 nan 8.230 nan 0.000 0.413 308 T N -0.337 113.965 114.554 -0.420 0.000 2.762 308 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 308 T C -1.106 173.346 174.700 -0.413 0.000 1.299 308 T CA -0.259 61.683 62.100 -0.263 0.000 1.005 308 T CB 1.471 70.246 68.868 -0.155 0.000 1.377 308 T HN 0.825 nan 8.240 nan 0.000 0.504 309 D N 1.088 121.370 120.400 -0.197 0.000 2.760 309 D HA -0.126 4.514 4.640 -0.000 0.000 0.244 309 D C -1.199 174.999 176.300 -0.170 0.000 1.123 309 D CA 0.408 54.312 54.000 -0.160 0.000 0.719 309 D CB -0.638 40.054 40.800 -0.180 0.000 1.045 309 D HN 0.400 nan 8.370 nan 0.000 0.426 310 W N 1.509 122.746 121.300 -0.106 0.000 2.202 310 W HA 0.356 5.016 4.660 -0.000 0.000 0.332 310 W C 1.155 177.670 176.519 -0.007 0.000 1.263 310 W CA -0.296 57.025 57.345 -0.041 0.000 1.223 310 W CB 0.539 29.988 29.460 -0.018 0.000 1.128 310 W HN -0.155 nan 8.180 nan 0.000 0.573 311 K N 2.959 123.513 120.400 0.257 0.000 2.118 311 K HA 0.290 4.610 4.320 -0.000 0.000 0.254 311 K C -1.603 175.121 176.600 0.207 0.000 0.961 311 K CA -2.320 54.073 56.287 0.176 0.000 0.876 311 K CB 0.410 32.981 32.500 0.119 0.000 1.077 311 K HN 0.039 nan 8.250 nan 0.000 0.440 312 P HA -0.264 nan 4.420 nan 0.000 0.214 312 P C 1.175 178.555 177.300 0.135 0.000 1.172 312 P CA 2.049 65.228 63.100 0.132 0.000 0.925 312 P CB 0.184 31.941 31.700 0.095 0.000 0.793 313 S N -1.610 114.164 115.700 0.124 0.000 2.461 313 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 313 S C 0.737 175.430 174.600 0.155 0.000 1.005 313 S CA 0.165 58.438 58.200 0.120 0.000 0.942 313 S CB -1.059 62.198 63.200 0.096 0.000 0.776 313 S HN 0.206 nan 8.310 nan 0.000 0.514 314 E N 2.550 122.870 120.200 0.200 0.000 2.568 314 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 314 E C -0.521 176.261 176.600 0.303 0.000 0.961 314 E CA 0.407 56.966 56.400 0.264 0.000 0.945 314 E CB 0.218 30.126 29.700 0.347 0.000 0.924 314 E HN 0.419 nan 8.360 nan 0.000 0.467 315 D N 4.217 124.799 120.400 0.303 0.000 2.280 315 D HA 0.108 4.748 4.640 -0.000 0.000 0.236 315 D C -1.947 174.607 176.300 0.424 0.000 1.082 315 D CA -2.379 51.808 54.000 0.311 0.000 0.834 315 D CB 1.560 42.532 40.800 0.286 0.000 1.100 315 D HN 0.054 nan 8.370 nan 0.000 0.486 316 P HA -0.151 nan 4.420 nan 0.000 0.214 316 P C 1.068 178.709 177.300 0.569 0.000 1.169 316 P CA 1.445 64.799 63.100 0.424 0.000 0.908 316 P CB 0.029 31.802 31.700 0.121 0.000 0.791 317 W N 0.137 121.718 121.300 0.468 0.000 2.321 317 W HA -0.178 4.482 4.660 -0.000 0.000 0.306 317 W C 2.674 179.487 176.519 0.490 0.000 1.217 317 W CA 1.178 58.777 57.345 0.423 0.000 1.257 317 W CB -0.505 29.090 29.460 0.225 0.000 1.145 317 W HN 0.077 nan 8.180 nan 0.000 0.509 318 E N -0.146 120.458 120.200 0.672 0.000 2.051 318 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 318 E C 2.209 179.040 176.600 0.385 0.000 0.991 318 E CA 1.341 58.022 56.400 0.468 0.000 0.799 318 E CB -0.098 29.795 29.700 0.322 0.000 0.748 318 E HN 0.170 nan 8.360 nan 0.000 0.449 319 Q N -0.121 119.943 119.800 0.440 0.000 2.020 319 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 319 Q C 2.077 178.415 176.000 0.564 0.000 0.982 319 Q CA 1.828 57.872 55.803 0.402 0.000 0.838 319 Q CB -0.866 28.111 28.738 0.398 0.000 0.899 319 Q HN 0.595 nan 8.270 nan 0.000 0.423 320 H N -0.125 119.336 119.070 0.651 0.000 2.431 320 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 320 H C 1.640 177.316 175.328 0.580 0.000 1.115 320 H CA 1.269 57.764 56.048 0.745 0.000 1.277 320 H CB 0.314 30.482 29.762 0.677 0.000 1.372 320 H HN 0.307 nan 8.280 nan 0.000 0.516 321 A N 0.319 123.525 122.820 0.644 0.000 1.984 321 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 321 A C 2.210 180.014 177.584 0.367 0.000 1.173 321 A CA 0.787 53.103 52.037 0.466 0.000 0.673 321 A CB -0.236 19.012 19.000 0.413 0.000 0.830 321 A HN 0.396 nan 8.150 nan 0.000 0.453 322 K N -1.076 119.412 120.400 0.146 0.000 2.026 322 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 322 K C 1.674 178.065 176.600 -0.348 0.000 1.048 322 K CA 1.892 58.004 56.287 -0.291 0.000 0.929 322 K CB -0.253 31.887 32.500 -0.601 0.000 0.713 322 K HN 0.667 nan 8.250 nan 0.000 0.439 323 W N -0.980 120.308 121.300 -0.019 0.000 2.630 323 W HA 0.086 4.746 4.660 -0.000 0.000 0.271 323 W C 0.280 176.592 176.519 -0.346 0.000 1.244 323 W CA -0.266 56.897 57.345 -0.305 0.000 1.353 323 W CB 0.335 29.411 29.460 -0.639 0.000 1.080 323 W HN -0.042 nan 8.180 nan 0.000 0.594 324 Y N 0.920 121.504 120.300 0.474 0.000 2.495 324 Y HA 0.251 4.801 4.550 -0.000 0.000 0.362 324 Y C -1.535 174.565 175.900 0.334 0.000 0.956 324 Y CA -2.216 56.115 58.100 0.384 0.000 1.127 324 Y CB -0.046 38.646 38.460 0.385 0.000 1.173 324 Y HN -0.209 nan 8.280 nan 0.000 0.639 325 P HA -0.198 nan 4.420 nan 0.000 0.216 325 P C 1.664 179.053 177.300 0.148 0.000 1.150 325 P CA 1.814 65.017 63.100 0.171 0.000 0.843 325 P CB 0.262 31.909 31.700 -0.088 0.000 0.787 326 G N -0.342 108.564 108.800 0.176 0.000 2.535 326 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 326 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 326 G C 0.689 175.686 174.900 0.162 0.000 1.122 326 G CA -0.064 45.125 45.100 0.148 0.000 0.769 326 G HN 0.436 nan 8.290 nan 0.000 0.549 327 C N 1.176 120.604 119.300 0.214 0.000 2.596 327 C HA 0.301 4.761 4.460 -0.000 0.000 0.414 327 C C 1.931 176.963 174.990 0.071 0.000 1.396 327 C CA -0.469 58.664 59.018 0.192 0.000 1.698 327 C CB 0.485 28.401 27.740 0.292 0.000 2.572 327 C HN 0.343 nan 8.230 nan 0.000 0.604 328 K N 3.620 124.029 120.400 0.015 0.000 2.098 328 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 328 K C 1.565 178.005 176.600 -0.267 0.000 1.051 328 K CA 1.472 57.696 56.287 -0.106 0.000 0.957 328 K CB -0.777 31.706 32.500 -0.029 0.000 0.738 328 K HN 0.950 nan 8.250 nan 0.000 0.447 329 Y N 1.998 121.916 120.300 -0.636 0.000 2.207 329 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 329 Y C 2.047 177.858 175.900 -0.148 0.000 1.156 329 Y CA 1.137 58.975 58.100 -0.437 0.000 1.182 329 Y CB -0.255 37.913 38.460 -0.485 0.000 0.979 329 Y HN -0.009 nan 8.280 nan 0.000 0.521 330 L N -0.097 121.023 121.223 -0.171 0.000 2.005 330 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 330 L C 2.295 179.024 176.870 -0.236 0.000 1.072 330 L CA 1.914 56.664 54.840 -0.150 0.000 0.744 330 L CB -1.302 40.693 42.059 -0.106 0.000 0.895 330 L HN 0.367 nan 8.230 nan 0.000 0.433 331 L N 0.150 121.283 121.223 -0.151 0.000 2.013 331 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 331 L C 2.519 179.272 176.870 -0.195 0.000 1.073 331 L CA 2.371 57.134 54.840 -0.129 0.000 0.753 331 L CB -0.957 41.059 42.059 -0.072 0.000 0.890 331 L HN 0.604 nan 8.230 nan 0.000 0.432 332 E N -1.631 118.429 120.200 -0.235 0.000 2.153 332 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 332 E C 1.896 178.312 176.600 -0.308 0.000 0.988 332 E CA 1.036 57.297 56.400 -0.233 0.000 0.811 332 E CB 0.105 29.682 29.700 -0.204 0.000 0.746 332 E HN 0.596 nan 8.360 nan 0.000 0.466 333 Q N -0.481 119.038 119.800 -0.468 0.000 2.297 333 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 333 Q C 1.467 177.095 176.000 -0.621 0.000 0.931 333 Q CA 0.703 56.178 55.803 -0.546 0.000 0.885 333 Q CB 0.489 28.800 28.738 -0.711 0.000 0.991 333 Q HN 0.119 nan 8.270 nan 0.000 0.498 334 K N -0.417 119.595 120.400 -0.646 0.000 2.391 334 K HA 0.268 4.588 4.320 -0.000 0.000 0.197 334 K C 0.564 176.986 176.600 -0.296 0.000 1.087 334 K CA 0.650 56.545 56.287 -0.653 0.000 1.012 334 K CB 1.119 33.001 32.500 -1.030 0.000 0.925 334 K HN 0.201 nan 8.250 nan 0.000 0.547 335 G N 2.558 111.236 108.800 -0.205 0.000 2.750 335 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.686 335 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.686 335 G C 0.472 175.364 174.900 -0.014 0.000 1.395 335 G CA 0.186 45.228 45.100 -0.096 0.000 0.918 335 G HN 0.116 nan 8.290 nan 0.000 0.594 336 Q N 0.440 120.230 119.800 -0.017 0.000 2.118 336 Q HA -0.174 4.166 4.340 -0.000 0.000 0.211 336 Q C 2.385 178.392 176.000 0.013 0.000 0.998 336 Q CA 3.167 58.968 55.803 -0.003 0.000 0.872 336 Q CB -0.363 28.366 28.738 -0.016 0.000 0.925 336 Q HN 0.864 nan 8.270 nan 0.000 0.414 337 E N -1.502 118.706 120.200 0.014 0.000 2.049 337 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 337 E C 1.810 178.435 176.600 0.041 0.000 1.007 337 E CA 1.403 57.812 56.400 0.017 0.000 0.809 337 E CB -0.409 29.299 29.700 0.013 0.000 0.749 337 E HN 0.535 nan 8.360 nan 0.000 0.450 338 Y N 1.380 121.645 120.300 -0.059 0.000 2.114 338 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 338 Y C 1.930 177.820 175.900 -0.016 0.000 1.165 338 Y CA 1.686 59.754 58.100 -0.053 0.000 1.148 338 Y CB -0.182 38.217 38.460 -0.102 0.000 0.972 338 Y HN 0.020 nan 8.280 nan 0.000 0.504 339 I N 0.912 121.503 120.570 0.035 0.000 2.099 339 I HA -0.357 3.813 4.170 -0.000 0.000 0.239 339 I C 2.072 178.142 176.117 -0.080 0.000 1.066 339 I CA 1.668 62.950 61.300 -0.030 0.000 1.324 339 I CB -1.740 36.276 38.000 0.027 0.000 1.037 339 I HN 0.378 nan 8.210 nan 0.000 0.401 340 N N 1.650 120.312 118.700 -0.063 0.000 2.132 340 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 340 N C 1.329 176.815 175.510 -0.041 0.000 1.015 340 N CA 1.307 54.324 53.050 -0.055 0.000 0.864 340 N CB -0.495 37.967 38.487 -0.041 0.000 1.006 340 N HN 0.516 nan 8.380 nan 0.000 0.430 341 N N 0.735 119.387 118.700 -0.080 0.000 2.463 341 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 341 N C 1.490 176.931 175.510 -0.115 0.000 1.078 341 N CA 0.144 53.142 53.050 -0.086 0.000 0.902 341 N CB 0.229 38.662 38.487 -0.090 0.000 0.970 341 N HN 0.267 nan 8.380 nan 0.000 0.451 342 I N 0.587 121.073 120.570 -0.140 0.000 2.406 342 I HA -0.134 4.036 4.170 -0.000 0.000 0.249 342 I C 1.929 178.000 176.117 -0.076 0.000 1.122 342 I CA 1.093 62.308 61.300 -0.142 0.000 1.431 342 I CB -0.748 37.166 38.000 -0.143 0.000 1.087 342 I HN 0.229 nan 8.210 nan 0.000 0.424 343 H N 0.063 119.052 119.070 -0.136 0.000 2.431 343 H HA 0.122 4.678 4.556 -0.000 0.000 0.295 343 H C 2.331 177.605 175.328 -0.091 0.000 1.038 343 H CA 0.655 56.635 56.048 -0.113 0.000 1.360 343 H CB 0.586 30.295 29.762 -0.089 0.000 1.433 343 H HN 0.218 nan 8.280 nan 0.000 0.536 344 L N 0.452 121.700 121.223 0.041 0.000 2.217 344 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 344 L C 0.840 177.693 176.870 -0.029 0.000 1.107 344 L CA 0.816 55.656 54.840 -0.000 0.000 0.783 344 L CB -0.030 42.025 42.059 -0.007 0.000 0.919 344 L HN 0.132 nan 8.230 nan 0.000 0.442 345 T N -2.546 111.981 114.554 -0.046 0.000 2.718 345 T HA 0.773 5.123 4.350 -0.000 0.000 0.267 345 T C -0.469 174.183 174.700 -0.082 0.000 0.957 345 T CA 0.083 62.150 62.100 -0.056 0.000 1.025 345 T CB 1.503 70.342 68.868 -0.048 0.000 1.355 345 T HN 0.365 nan 8.240 nan 0.000 0.572 346 H N 0.000 119.026 119.070 -0.074 0.000 2.539 346 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 346 H CA 0.000 nan 56.048 nan 0.000 1.023 346 H CB 0.000 nan 29.762 nan 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496