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 3g76_1_G DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHS 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.624 174.600 0.039 0.000 1.055 253 S CA 0.000 58.218 58.200 0.031 0.000 1.107 253 S CB 0.000 63.215 63.200 0.025 0.000 0.593 254 T N 2.092 116.670 114.554 0.041 0.000 2.949 254 T HA 0.726 5.077 4.350 0.001 0.000 0.287 254 T C -1.044 173.694 174.700 0.063 0.000 1.034 254 T CA -0.586 61.547 62.100 0.055 0.000 1.018 254 T CB 1.285 70.182 68.868 0.048 0.000 1.135 254 T HN 0.492 nan 8.240 nan 0.000 0.532 255 N N 0.216 118.973 118.700 0.095 0.000 2.519 255 N HA 0.445 5.185 4.740 0.001 0.000 0.291 255 N C -1.569 173.974 175.510 0.056 0.000 1.107 255 N CA -0.391 52.704 53.050 0.074 0.000 0.904 255 N CB 1.328 39.921 38.487 0.177 0.000 1.500 255 N HN 0.410 nan 8.380 nan 0.000 0.510 256 L N 3.197 124.384 121.223 -0.061 0.000 2.309 256 L HA 0.592 4.932 4.340 0.001 0.000 0.282 256 L C -1.908 174.773 176.870 -0.315 0.000 1.036 256 L CA -1.854 52.934 54.840 -0.086 0.000 0.806 256 L CB 1.096 43.143 42.059 -0.020 0.000 1.220 256 L HN 0.296 nan 8.230 nan 0.000 0.429 257 P HA -0.094 nan 4.420 nan 0.000 0.267 257 P C 0.145 177.283 177.300 -0.271 0.000 1.175 257 P CA 0.292 63.114 63.100 -0.464 0.000 0.763 257 P CB 0.510 32.177 31.700 -0.055 0.000 0.795 258 R N 1.607 121.952 120.500 -0.258 0.000 2.193 258 R HA -0.021 4.320 4.340 0.001 0.000 0.213 258 R C 0.209 176.471 176.300 -0.063 0.000 1.055 258 R CA 0.701 56.724 56.100 -0.128 0.000 0.995 258 R CB 0.045 30.285 30.300 -0.100 0.000 0.893 258 R HN 0.419 nan 8.270 nan 0.000 0.459 259 N N -0.053 118.621 118.700 -0.043 0.000 2.648 259 N HA 0.181 4.921 4.740 0.001 0.000 0.261 259 N C -2.451 173.063 175.510 0.006 0.000 1.138 259 N CA -1.998 51.034 53.050 -0.031 0.000 0.804 259 N CB 1.843 40.297 38.487 -0.054 0.000 1.237 259 N HN -0.165 nan 8.380 nan 0.000 0.532 260 P HA 0.075 nan 4.420 nan 0.000 0.245 260 P C 0.371 177.649 177.300 -0.037 0.000 1.212 260 P CA 0.452 63.568 63.100 0.027 0.000 0.774 260 P CB 0.132 31.838 31.700 0.011 0.000 0.999 261 S N -2.283 113.359 115.700 -0.097 0.000 2.524 261 S HA 0.168 4.638 4.470 0.001 0.000 0.216 261 S C 1.336 175.795 174.600 -0.236 0.000 0.987 261 S CA 0.103 58.212 58.200 -0.152 0.000 0.909 261 S CB -0.402 62.704 63.200 -0.156 0.000 0.781 261 S HN -0.074 nan 8.310 nan 0.000 0.521 262 M N 1.642 121.074 119.600 -0.280 0.000 2.637 262 M HA 0.475 4.955 4.480 0.001 0.000 0.286 262 M C 1.388 177.377 176.300 -0.519 0.000 1.246 262 M CA -0.428 54.624 55.300 -0.413 0.000 0.978 262 M CB -0.566 31.638 32.600 -0.659 0.000 1.417 262 M HN 0.487 nan 8.290 nan 0.000 0.487 263 A N -0.341 122.240 122.820 -0.399 0.000 2.119 263 A HA 0.016 4.336 4.320 0.001 0.000 0.216 263 A C 0.468 177.735 177.584 -0.528 0.000 1.152 263 A CA 0.735 52.439 52.037 -0.555 0.000 0.708 263 A CB -0.024 18.915 19.000 -0.102 0.000 0.805 263 A HN 0.315 nan 8.150 nan 0.000 0.460 264 D N -1.558 118.636 120.400 -0.343 0.000 2.303 264 D HA 0.246 4.887 4.640 0.001 0.000 0.236 264 D C 0.417 176.637 176.300 -0.133 0.000 1.068 264 D CA -0.513 53.379 54.000 -0.180 0.000 0.830 264 D CB 0.995 41.747 40.800 -0.079 0.000 1.109 264 D HN 0.285 nan 8.370 nan 0.000 0.496 265 Y N 2.766 122.951 120.300 -0.191 0.000 2.133 265 Y HA -0.405 4.145 4.550 0.000 0.000 0.279 265 Y C 2.065 177.920 175.900 -0.076 0.000 1.209 265 Y CA 2.240 60.267 58.100 -0.123 0.000 1.152 265 Y CB 0.319 38.749 38.460 -0.050 0.000 0.961 265 Y HN 0.428 nan 8.280 nan 0.000 0.512 266 E N 0.220 120.546 120.200 0.211 0.000 2.023 266 E HA -0.217 4.134 4.350 0.001 0.000 0.196 266 E C 2.332 178.988 176.600 0.094 0.000 1.003 266 E CA 1.603 58.099 56.400 0.160 0.000 0.809 266 E CB -0.673 29.117 29.700 0.150 0.000 0.755 266 E HN 0.533 nan 8.360 nan 0.000 0.449 267 A N 0.561 123.400 122.820 0.033 0.000 2.084 267 A HA -0.245 4.076 4.320 0.001 0.000 0.221 267 A C 2.046 179.560 177.584 -0.116 0.000 1.161 267 A CA 1.709 53.725 52.037 -0.035 0.000 0.653 267 A CB -0.440 18.456 19.000 -0.172 0.000 0.802 267 A HN 0.147 nan 8.150 nan 0.000 0.457 268 R N -0.531 119.847 120.500 -0.205 0.000 2.048 268 R HA -0.011 4.329 4.340 0.001 0.000 0.224 268 R C 2.111 178.185 176.300 -0.377 0.000 1.163 268 R CA 1.400 57.311 56.100 -0.315 0.000 0.956 268 R CB -0.737 29.360 30.300 -0.338 0.000 0.849 268 R HN 0.671 nan 8.270 nan 0.000 0.435 269 I N -1.121 119.255 120.570 -0.324 0.000 2.479 269 I HA -0.261 3.910 4.170 0.001 0.000 0.258 269 I C 2.074 178.134 176.117 -0.097 0.000 1.165 269 I CA 1.477 62.668 61.300 -0.182 0.000 1.422 269 I CB -0.662 37.236 38.000 -0.170 0.000 1.087 269 I HN 0.006 nan 8.210 nan 0.000 0.441 270 F N 2.194 122.027 119.950 -0.196 0.000 2.154 270 F HA -0.298 4.229 4.527 0.001 0.000 0.301 270 F C 2.738 178.455 175.800 -0.138 0.000 1.087 270 F CA 2.149 60.070 58.000 -0.132 0.000 1.274 270 F CB -0.104 38.816 39.000 -0.133 0.000 1.009 270 F HN 0.322 nan 8.300 nan 0.000 0.485 271 T N -3.100 111.433 114.554 -0.035 0.000 3.100 271 T HA -0.016 4.334 4.350 0.001 0.000 0.253 271 T C 1.028 175.673 174.700 -0.092 0.000 1.118 271 T CA 0.289 62.326 62.100 -0.105 0.000 1.058 271 T CB -0.890 67.856 68.868 -0.203 0.000 0.953 271 T HN 0.272 nan 8.240 nan 0.000 0.515 272 F N 1.052 121.014 119.950 0.019 0.000 2.730 272 F HA 0.457 4.985 4.527 0.001 0.000 0.295 272 F C 2.102 177.951 175.800 0.083 0.000 1.143 272 F CA -0.944 57.060 58.000 0.007 0.000 1.367 272 F CB 0.337 39.188 39.000 -0.250 0.000 0.970 272 F HN 0.300 nan 8.300 nan 0.000 0.514 273 G N 0.122 109.051 108.800 0.215 0.000 2.408 273 G HA2 -0.171 3.789 3.960 0.001 0.000 0.215 273 G HA3 -0.171 3.789 3.960 0.001 0.000 0.215 273 G C 1.478 176.477 174.900 0.165 0.000 1.156 273 G CA 1.098 46.279 45.100 0.135 0.000 0.793 273 G HN 0.347 nan 8.290 nan 0.000 0.535 274 T N -3.509 111.172 114.554 0.213 0.000 3.206 274 T HA 0.155 4.506 4.350 0.001 0.000 0.253 274 T C 0.472 175.313 174.700 0.235 0.000 1.042 274 T CA -0.717 61.488 62.100 0.174 0.000 0.931 274 T CB -0.190 68.759 68.868 0.134 0.000 1.029 274 T HN 0.288 nan 8.240 nan 0.000 0.564 275 W N 3.028 124.393 121.300 0.108 0.000 2.303 275 W HA 0.302 4.962 4.660 0.000 0.000 0.318 275 W C 0.564 177.073 176.519 -0.015 0.000 1.362 275 W CA -0.862 56.548 57.345 0.108 0.000 1.234 275 W CB 0.449 29.972 29.460 0.105 0.000 1.248 275 W HN 0.435 nan 8.180 nan 0.000 0.546 276 I N 3.322 123.546 120.570 -0.577 0.000 4.082 276 I HA 0.210 4.380 4.170 0.001 0.000 0.337 276 I C -0.833 174.836 176.117 -0.746 0.000 1.352 276 I CA -0.284 60.649 61.300 -0.611 0.000 1.097 276 I CB -0.170 37.427 38.000 -0.670 0.000 1.048 276 I HN 0.127 nan 8.210 nan 0.000 0.393 277 Y N 1.367 121.233 120.300 -0.723 0.000 2.387 277 Y HA 0.399 4.949 4.550 0.000 0.000 0.330 277 Y C 1.742 177.578 175.900 -0.107 0.000 1.133 277 Y CA -0.646 57.191 58.100 -0.438 0.000 1.152 277 Y CB 1.618 39.735 38.460 -0.572 0.000 1.215 277 Y HN 0.014 nan 8.280 nan 0.000 0.466 278 S N -0.333 115.437 115.700 0.118 0.000 2.603 278 S HA -0.036 4.435 4.470 0.001 0.000 0.229 278 S C 0.480 175.154 174.600 0.123 0.000 0.972 278 S CA 0.093 58.353 58.200 0.101 0.000 0.935 278 S CB -1.107 62.134 63.200 0.067 0.000 0.769 278 S HN 0.490 nan 8.310 nan 0.000 0.536 279 V N 1.342 121.366 119.914 0.183 0.000 2.415 279 V HA 0.320 4.441 4.120 0.001 0.000 0.267 279 V C 0.250 176.330 176.094 -0.022 0.000 1.042 279 V CA -1.133 61.215 62.300 0.081 0.000 1.000 279 V CB -0.248 31.592 31.823 0.027 0.000 1.015 279 V HN 0.223 nan 8.190 nan 0.000 0.478 280 N N 5.300 123.938 118.700 -0.103 0.000 2.223 280 N HA -0.082 4.658 4.740 0.001 0.000 0.271 280 N C 1.319 176.585 175.510 -0.407 0.000 1.315 280 N CA 0.863 53.818 53.050 -0.159 0.000 0.835 280 N CB 0.840 39.264 38.487 -0.106 0.000 1.066 280 N HN 0.951 nan 8.380 nan 0.000 0.486 281 K N 2.709 122.860 120.400 -0.415 0.000 2.217 281 K HA -0.091 4.229 4.320 0.001 0.000 0.202 281 K C 0.776 177.082 176.600 -0.490 0.000 1.051 281 K CA 0.992 56.807 56.287 -0.787 0.000 0.952 281 K CB 0.158 32.384 32.500 -0.457 0.000 0.736 281 K HN 0.350 nan 8.250 nan 0.000 0.453 282 E N 1.795 121.864 120.200 -0.218 0.000 2.028 282 E HA -0.089 4.262 4.350 0.001 0.000 0.190 282 E C 2.179 178.730 176.600 -0.081 0.000 0.984 282 E CA 1.277 57.638 56.400 -0.064 0.000 0.800 282 E CB -0.095 29.644 29.700 0.065 0.000 0.758 282 E HN 0.336 nan 8.360 nan 0.000 0.448 283 Q N 0.008 119.734 119.800 -0.123 0.000 2.181 283 Q HA -0.142 4.198 4.340 0.001 0.000 0.205 283 Q C 2.218 178.076 176.000 -0.237 0.000 0.980 283 Q CA 0.868 56.587 55.803 -0.140 0.000 0.862 283 Q CB -0.131 28.539 28.738 -0.114 0.000 0.905 283 Q HN 0.260 nan 8.270 nan 0.000 0.429 284 L N 0.070 121.086 121.223 -0.344 0.000 2.005 284 L HA -0.183 4.157 4.340 0.001 0.000 0.207 284 L C 2.486 179.374 176.870 0.029 0.000 1.072 284 L CA 1.255 55.912 54.840 -0.304 0.000 0.744 284 L CB -0.501 41.059 42.059 -0.832 0.000 0.895 284 L HN 0.186 nan 8.230 nan 0.000 0.433 285 A N -0.380 122.453 122.820 0.022 0.000 1.902 285 A HA -0.259 4.061 4.320 0.001 0.000 0.217 285 A C 2.406 179.917 177.584 -0.122 0.000 1.181 285 A CA 1.822 53.814 52.037 -0.075 0.000 0.623 285 A CB -0.615 18.148 19.000 -0.395 0.000 0.818 285 A HN 0.354 nan 8.150 nan 0.000 0.443 286 R N -0.450 120.033 120.500 -0.028 0.000 2.152 286 R HA -0.046 4.295 4.340 0.001 0.000 0.232 286 R C 1.837 178.148 176.300 0.018 0.000 1.117 286 R CA 1.138 57.352 56.100 0.191 0.000 0.981 286 R CB -0.268 30.191 30.300 0.266 0.000 0.870 286 R HN 0.443 nan 8.270 nan 0.000 0.451 287 A N -0.367 122.238 122.820 -0.358 0.000 2.251 287 A HA 0.224 4.544 4.320 0.001 0.000 0.209 287 A C 1.023 178.530 177.584 -0.127 0.000 1.187 287 A CA 0.636 52.202 52.037 -0.785 0.000 0.823 287 A CB 0.022 18.531 19.000 -0.818 0.000 0.846 287 A HN 0.501 nan 8.150 nan 0.000 0.486 288 G N -1.593 107.154 108.800 -0.088 0.000 2.203 288 G HA2 -0.191 3.770 3.960 0.001 0.000 0.231 288 G HA3 -0.191 3.770 3.960 0.001 0.000 0.231 288 G C -0.304 174.474 174.900 -0.205 0.000 1.058 288 G CA -0.041 45.002 45.100 -0.094 0.000 0.781 288 G HN 0.277 nan 8.290 nan 0.000 0.496 289 F N -0.160 119.848 119.950 0.097 0.000 2.507 289 F HA 0.820 5.347 4.527 0.001 0.000 0.327 289 F C 0.393 176.241 175.800 0.080 0.000 1.068 289 F CA -1.273 56.771 58.000 0.073 0.000 0.965 289 F CB 1.644 40.617 39.000 -0.046 0.000 1.192 289 F HN 0.317 nan 8.300 nan 0.000 0.476 290 Y N -0.342 119.989 120.300 0.052 0.000 2.544 290 Y HA 0.834 5.384 4.550 0.001 0.000 0.342 290 Y C -1.034 174.736 175.900 -0.217 0.000 1.062 290 Y CA -2.102 55.765 58.100 -0.388 0.000 1.023 290 Y CB 0.786 39.058 38.460 -0.314 0.000 1.308 290 Y HN 0.773 nan 8.280 nan 0.000 0.457 291 A N 4.006 126.593 122.820 -0.388 0.000 2.409 291 A HA 0.360 4.680 4.320 0.001 0.000 0.262 291 A C 0.587 178.195 177.584 0.040 0.000 1.113 291 A CA -0.591 51.462 52.037 0.027 0.000 0.790 291 A CB 0.297 19.515 19.000 0.363 0.000 1.046 291 A HN 0.979 nan 8.150 nan 0.000 0.496 292 L N 1.923 123.168 121.223 0.036 0.000 2.240 292 L HA 0.080 4.420 4.340 0.001 0.000 0.211 292 L C 1.850 178.781 176.870 0.100 0.000 1.106 292 L CA 2.415 57.284 54.840 0.049 0.000 0.793 292 L CB -0.724 41.340 42.059 0.009 0.000 0.927 292 L HN 1.110 nan 8.230 nan 0.000 0.446 293 G N -1.102 107.779 108.800 0.135 0.000 3.465 293 G HA2 -0.163 3.798 3.960 0.001 0.000 0.196 293 G HA3 -0.163 3.798 3.960 0.001 0.000 0.196 293 G C 0.095 175.068 174.900 0.123 0.000 1.170 293 G CA -0.526 44.648 45.100 0.124 0.000 0.887 293 G HN 0.309 nan 8.290 nan 0.000 0.444 294 E N 1.008 121.269 120.200 0.102 0.000 2.277 294 E HA 0.541 4.891 4.350 0.001 0.000 0.274 294 E C 1.179 177.840 176.600 0.100 0.000 1.022 294 E CA 0.768 57.219 56.400 0.085 0.000 0.853 294 E CB 0.959 30.692 29.700 0.055 0.000 1.086 294 E HN 1.243 nan 8.360 nan 0.000 0.397 295 G N 2.878 111.732 108.800 0.091 0.000 2.629 295 G HA2 -0.395 3.565 3.960 0.001 0.000 0.335 295 G HA3 -0.395 3.565 3.960 0.001 0.000 0.335 295 G C 0.279 175.176 174.900 -0.004 0.000 1.347 295 G CA 0.889 46.038 45.100 0.082 0.000 0.979 295 G HN 0.758 nan 8.290 nan 0.000 0.534 296 D N 0.532 120.793 120.400 -0.231 0.000 2.358 296 D HA 0.206 4.846 4.640 0.001 0.000 0.224 296 D C 0.493 176.908 176.300 0.193 0.000 1.123 296 D CA 0.007 53.808 54.000 -0.331 0.000 0.833 296 D CB -0.087 40.312 40.800 -0.669 0.000 0.946 296 D HN 0.607 nan 8.370 nan 0.000 0.505 297 K N 0.999 121.487 120.400 0.148 0.000 2.382 297 K HA 0.271 4.592 4.320 0.001 0.000 0.286 297 K C 0.275 176.958 176.600 0.139 0.000 1.062 297 K CA -0.233 56.132 56.287 0.130 0.000 1.000 297 K CB 1.009 33.547 32.500 0.064 0.000 0.954 297 K HN 0.129 nan 8.250 nan 0.000 0.470 298 V N -0.242 119.738 119.914 0.110 0.000 3.166 298 V HA 0.605 4.725 4.120 0.001 0.000 0.317 298 V C -0.448 175.587 176.094 -0.098 0.000 1.136 298 V CA -1.086 61.194 62.300 -0.033 0.000 1.035 298 V CB 1.861 33.662 31.823 -0.037 0.000 1.110 298 V HN 0.633 nan 8.190 nan 0.000 0.450 299 K N -0.036 120.193 120.400 -0.285 0.000 2.508 299 K HA 0.591 4.911 4.320 0.001 0.000 0.260 299 K C -1.585 175.030 176.600 0.026 0.000 0.949 299 K CA -0.479 55.703 56.287 -0.174 0.000 0.834 299 K CB 2.220 34.531 32.500 -0.316 0.000 1.365 299 K HN 1.002 nan 8.250 nan 0.000 0.437 300 C N 3.596 122.883 119.300 -0.022 0.000 2.415 300 C HA 0.267 4.728 4.460 0.001 0.000 0.369 300 C C 1.824 176.841 174.990 0.044 0.000 1.279 300 C CA -0.622 58.258 59.018 -0.229 0.000 1.886 300 C CB -1.327 26.129 27.740 -0.474 0.000 2.468 300 C HN 0.908 nan 8.230 nan 0.000 0.553 301 F N 3.592 123.561 119.950 0.033 0.000 2.269 301 F HA -0.034 4.493 4.527 0.000 0.000 0.301 301 F C 2.074 177.861 175.800 -0.022 0.000 1.082 301 F CA 1.861 59.860 58.000 -0.001 0.000 1.360 301 F CB -0.773 38.127 39.000 -0.166 0.000 1.041 301 F HN 0.834 nan 8.300 nan 0.000 0.512 302 H N 0.579 118.981 119.070 -1.113 0.000 2.337 302 H HA -0.020 4.536 4.556 0.001 0.000 0.311 302 H C 2.000 177.130 175.328 -0.330 0.000 1.054 302 H CA 1.883 57.417 56.048 -0.857 0.000 1.385 302 H CB -0.101 29.076 29.762 -0.976 0.000 1.437 302 H HN 0.448 nan 8.280 nan 0.000 0.553 303 C N -0.035 119.206 119.300 -0.099 0.000 2.906 303 C HA 0.498 4.958 4.460 0.001 0.000 0.274 303 C C 1.544 176.476 174.990 -0.096 0.000 1.257 303 C CA 0.473 59.472 59.018 -0.032 0.000 1.695 303 C CB -0.450 27.358 27.740 0.114 0.000 1.958 303 C HN 0.762 nan 8.230 nan 0.000 0.619 304 G N 1.036 109.762 108.800 -0.123 0.000 2.249 304 G HA2 0.015 3.975 3.960 0.001 0.000 0.273 304 G HA3 0.015 3.975 3.960 0.001 0.000 0.273 304 G C 0.427 175.195 174.900 -0.219 0.000 1.036 304 G CA 0.216 45.263 45.100 -0.088 0.000 0.824 304 G HN 1.389 nan 8.290 nan 0.000 0.504 305 G N 0.162 108.670 108.800 -0.487 0.000 2.389 305 G HA2 0.619 4.580 3.960 0.001 0.000 0.287 305 G HA3 0.619 4.580 3.960 0.001 0.000 0.287 305 G C 0.703 175.382 174.900 -0.367 0.000 1.126 305 G CA 0.525 44.905 45.100 -1.201 0.000 1.073 305 G HN 1.160 nan 8.290 nan 0.000 0.429 306 G N 1.240 109.995 108.800 -0.075 0.000 2.353 306 G HA2 0.546 4.507 3.960 0.001 0.000 0.284 306 G HA3 0.546 4.507 3.960 0.001 0.000 0.284 306 G C -0.445 174.500 174.900 0.075 0.000 1.172 306 G CA -0.475 44.656 45.100 0.052 0.000 0.854 306 G HN 0.619 nan 8.290 nan 0.000 0.485 307 L N 1.723 122.950 121.223 0.007 0.000 2.455 307 L HA 0.594 4.935 4.340 0.001 0.000 0.264 307 L C 0.212 177.021 176.870 -0.103 0.000 0.968 307 L CA -0.836 53.896 54.840 -0.179 0.000 0.827 307 L CB 2.752 44.640 42.059 -0.286 0.000 1.317 307 L HN 0.780 nan 8.230 nan 0.000 0.407 308 T N -3.459 110.884 114.554 -0.352 0.000 2.669 308 T HA 0.445 4.796 4.350 0.001 0.000 0.283 308 T C -0.420 174.027 174.700 -0.420 0.000 1.019 308 T CA -0.627 61.339 62.100 -0.223 0.000 1.039 308 T CB 1.534 70.329 68.868 -0.122 0.000 1.374 308 T HN 0.538 nan 8.240 nan 0.000 0.523 309 D N -0.582 119.693 120.400 -0.209 0.000 2.811 309 D HA -0.120 4.520 4.640 0.001 0.000 0.231 309 D C -1.208 174.992 176.300 -0.166 0.000 1.157 309 D CA 0.720 54.614 54.000 -0.176 0.000 0.716 309 D CB -1.638 39.050 40.800 -0.187 0.000 1.077 309 D HN 0.535 nan 8.370 nan 0.000 0.428 310 W N 1.365 122.578 121.300 -0.144 0.000 2.257 310 W HA 0.100 4.760 4.660 0.000 0.000 0.337 310 W C 1.298 177.786 176.519 -0.051 0.000 1.321 310 W CA -0.145 57.144 57.345 -0.093 0.000 1.267 310 W CB 0.542 29.942 29.460 -0.100 0.000 1.187 310 W HN -0.244 nan 8.180 nan 0.000 0.565 311 K N 5.191 125.721 120.400 0.216 0.000 2.185 311 K HA 0.104 4.424 4.320 0.001 0.000 0.271 311 K C -1.332 175.370 176.600 0.170 0.000 1.013 311 K CA -1.522 54.854 56.287 0.147 0.000 0.943 311 K CB 0.498 33.061 32.500 0.105 0.000 0.998 311 K HN 0.194 nan 8.250 nan 0.000 0.468 312 P HA -0.134 nan 4.420 nan 0.000 0.231 312 P C 0.252 177.613 177.300 0.102 0.000 1.154 312 P CA 1.192 64.359 63.100 0.111 0.000 0.762 312 P CB 0.205 31.953 31.700 0.080 0.000 0.790 313 S N -3.603 112.165 115.700 0.113 0.000 2.817 313 S HA 0.132 4.602 4.470 0.001 0.000 0.262 313 S C 0.390 175.069 174.600 0.132 0.000 1.051 313 S CA -0.499 57.761 58.200 0.102 0.000 1.185 313 S CB -0.373 62.875 63.200 0.079 0.000 1.152 313 S HN 0.018 nan 8.310 nan 0.000 0.653 314 E N 2.979 123.292 120.200 0.188 0.000 2.614 314 E HA -0.007 4.343 4.350 0.001 0.000 0.245 314 E C -0.728 176.034 176.600 0.271 0.000 1.039 314 E CA 0.140 56.693 56.400 0.255 0.000 0.948 314 E CB 0.202 30.133 29.700 0.385 0.000 0.937 314 E HN 0.330 nan 8.360 nan 0.000 0.498 315 D N 5.655 126.196 120.400 0.234 0.000 2.346 315 D HA 0.022 4.663 4.640 0.001 0.000 0.260 315 D C -1.843 174.662 176.300 0.341 0.000 1.252 315 D CA -1.751 52.392 54.000 0.240 0.000 0.895 315 D CB 1.078 42.025 40.800 0.246 0.000 1.097 315 D HN 0.112 nan 8.370 nan 0.000 0.489 316 P HA -0.158 nan 4.420 nan 0.000 0.215 316 P C 1.114 178.745 177.300 0.552 0.000 1.157 316 P CA 1.319 64.626 63.100 0.345 0.000 0.874 316 P CB -0.057 31.636 31.700 -0.011 0.000 0.790 317 W N 0.494 122.056 121.300 0.437 0.000 2.290 317 W HA -0.250 4.410 4.660 0.000 0.000 0.323 317 W C 2.667 179.475 176.519 0.482 0.000 1.260 317 W CA 1.273 58.881 57.345 0.438 0.000 1.266 317 W CB -0.623 29.009 29.460 0.287 0.000 1.149 317 W HN 0.082 nan 8.180 nan 0.000 0.482 318 E N -0.054 120.525 120.200 0.631 0.000 2.033 318 E HA -0.319 4.031 4.350 0.001 0.000 0.199 318 E C 2.170 178.950 176.600 0.300 0.000 1.011 318 E CA 1.631 58.239 56.400 0.346 0.000 0.815 318 E CB -0.336 29.491 29.700 0.212 0.000 0.755 318 E HN 0.211 nan 8.360 nan 0.000 0.451 319 Q N -0.319 119.715 119.800 0.390 0.000 2.135 319 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 319 Q C 2.049 178.424 176.000 0.626 0.000 0.981 319 Q CA 1.759 57.815 55.803 0.421 0.000 0.856 319 Q CB -0.616 28.348 28.738 0.375 0.000 0.902 319 Q HN 0.618 nan 8.270 nan 0.000 0.425 320 H N 0.047 119.508 119.070 0.651 0.000 2.321 320 H HA -0.100 4.456 4.556 0.000 0.000 0.300 320 H C 1.959 177.635 175.328 0.580 0.000 1.087 320 H CA 1.261 57.767 56.048 0.763 0.000 1.319 320 H CB 0.271 30.531 29.762 0.830 0.000 1.379 320 H HN 0.291 nan 8.280 nan 0.000 0.501 321 A N 1.279 124.453 122.820 0.590 0.000 1.841 321 A HA -0.254 4.066 4.320 0.001 0.000 0.216 321 A C 2.234 179.935 177.584 0.195 0.000 1.199 321 A CA 1.934 54.168 52.037 0.328 0.000 0.621 321 A CB -0.830 18.254 19.000 0.140 0.000 0.835 321 A HN 0.500 nan 8.150 nan 0.000 0.445 322 K N -1.456 118.888 120.400 -0.092 0.000 2.049 322 K HA -0.265 4.055 4.320 0.001 0.000 0.219 322 K C 1.834 178.342 176.600 -0.153 0.000 1.056 322 K CA 2.422 58.487 56.287 -0.370 0.000 0.946 322 K CB -0.360 31.766 32.500 -0.623 0.000 0.723 322 K HN 0.710 nan 8.250 nan 0.000 0.453 323 W N -1.475 119.925 121.300 0.167 0.000 2.640 323 W HA 0.055 4.716 4.660 0.001 0.000 0.268 323 W C 0.188 176.537 176.519 -0.282 0.000 1.263 323 W CA -0.288 57.019 57.345 -0.062 0.000 1.344 323 W CB 0.386 29.776 29.460 -0.117 0.000 1.093 323 W HN 0.030 nan 8.180 nan 0.000 0.603 324 Y N -0.621 119.967 120.300 0.479 0.000 2.490 324 Y HA 0.289 4.840 4.550 0.001 0.000 0.346 324 Y C -2.042 174.070 175.900 0.352 0.000 1.023 324 Y CA -2.376 55.960 58.100 0.392 0.000 1.142 324 Y CB 0.236 38.947 38.460 0.418 0.000 1.126 324 Y HN -0.196 nan 8.280 nan 0.000 0.647 325 P HA -0.093 nan 4.420 nan 0.000 0.225 325 P C 1.525 178.959 177.300 0.223 0.000 1.148 325 P CA 1.370 64.651 63.100 0.303 0.000 0.779 325 P CB 0.391 32.212 31.700 0.203 0.000 0.780 326 G N -1.627 107.310 108.800 0.229 0.000 3.088 326 G HA2 -0.060 3.900 3.960 0.001 0.000 0.217 326 G HA3 -0.060 3.900 3.960 0.001 0.000 0.217 326 G C 0.054 175.064 174.900 0.184 0.000 1.159 326 G CA -0.148 45.056 45.100 0.174 0.000 0.760 326 G HN 0.347 nan 8.290 nan 0.000 0.550 327 C N 1.731 121.175 119.300 0.240 0.000 2.519 327 C HA 0.236 4.696 4.460 0.001 0.000 0.402 327 C C 2.158 177.188 174.990 0.066 0.000 1.475 327 C CA -0.225 58.922 59.018 0.215 0.000 1.504 327 C CB 0.218 28.130 27.740 0.286 0.000 2.454 327 C HN 0.491 nan 8.230 nan 0.000 0.615 328 K N 5.015 125.432 120.400 0.028 0.000 2.148 328 K HA -0.143 4.177 4.320 0.001 0.000 0.204 328 K C 1.557 177.996 176.600 -0.269 0.000 1.050 328 K CA 1.930 58.162 56.287 -0.092 0.000 0.942 328 K CB -0.673 31.841 32.500 0.024 0.000 0.724 328 K HN 0.898 nan 8.250 nan 0.000 0.446 329 Y N 0.823 120.716 120.300 -0.679 0.000 2.097 329 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 329 Y C 1.874 177.676 175.900 -0.163 0.000 1.152 329 Y CA 2.122 59.965 58.100 -0.428 0.000 1.136 329 Y CB -0.669 37.539 38.460 -0.421 0.000 0.975 329 Y HN 0.143 nan 8.280 nan 0.000 0.498 330 L N 0.239 121.370 121.223 -0.153 0.000 2.013 330 L HA -0.235 4.105 4.340 0.001 0.000 0.212 330 L C 2.310 179.028 176.870 -0.254 0.000 1.073 330 L CA 1.982 56.697 54.840 -0.209 0.000 0.753 330 L CB -1.126 40.800 42.059 -0.222 0.000 0.890 330 L HN 0.466 nan 8.230 nan 0.000 0.432 331 L N -0.352 120.777 121.223 -0.156 0.000 1.989 331 L HA -0.280 4.060 4.340 0.001 0.000 0.211 331 L C 2.693 179.451 176.870 -0.186 0.000 1.071 331 L CA 2.312 57.080 54.840 -0.121 0.000 0.749 331 L CB -0.479 41.545 42.059 -0.059 0.000 0.890 331 L HN 0.622 nan 8.230 nan 0.000 0.431 332 E N -0.830 119.239 120.200 -0.219 0.000 2.085 332 E HA -0.273 4.077 4.350 0.001 0.000 0.194 332 E C 1.961 178.382 176.600 -0.298 0.000 0.994 332 E CA 1.310 57.580 56.400 -0.218 0.000 0.801 332 E CB 0.075 29.663 29.700 -0.186 0.000 0.743 332 E HN 0.546 nan 8.360 nan 0.000 0.453 333 Q N -0.764 118.756 119.800 -0.467 0.000 2.389 333 Q HA -0.008 4.332 4.340 0.001 0.000 0.204 333 Q C 1.329 176.970 176.000 -0.600 0.000 0.944 333 Q CA 0.648 56.136 55.803 -0.526 0.000 0.908 333 Q CB 0.584 28.921 28.738 -0.668 0.000 1.002 333 Q HN 0.181 nan 8.270 nan 0.000 0.493 334 K N -0.961 119.097 120.400 -0.569 0.000 2.504 334 K HA 0.222 4.543 4.320 0.001 0.000 0.203 334 K C 0.509 176.921 176.600 -0.313 0.000 1.350 334 K CA 0.804 56.702 56.287 -0.648 0.000 0.953 334 K CB 1.338 33.288 32.500 -0.918 0.000 1.243 334 K HN 0.163 nan 8.250 nan 0.000 0.534 335 G N 2.883 111.572 108.800 -0.185 0.000 3.019 335 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 335 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 335 G C 0.218 175.119 174.900 0.002 0.000 1.056 335 G CA -0.380 44.673 45.100 -0.078 0.000 0.774 335 G HN -0.013 nan 8.290 nan 0.000 0.583 336 Q N 0.430 120.232 119.800 0.003 0.000 2.234 336 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 336 Q C 2.324 178.348 176.000 0.039 0.000 0.980 336 Q CA 2.099 57.919 55.803 0.027 0.000 0.869 336 Q CB 0.012 28.759 28.738 0.015 0.000 0.912 336 Q HN 0.914 nan 8.270 nan 0.000 0.436 337 E N -0.799 119.420 120.200 0.033 0.000 2.077 337 E HA -0.213 4.137 4.350 0.001 0.000 0.193 337 E C 1.754 178.378 176.600 0.040 0.000 0.989 337 E CA 0.799 57.216 56.400 0.029 0.000 0.800 337 E CB -0.152 29.560 29.700 0.020 0.000 0.746 337 E HN 0.347 nan 8.360 nan 0.000 0.452 338 Y N 1.423 121.689 120.300 -0.057 0.000 2.014 338 Y HA -0.297 4.254 4.550 0.001 0.000 0.270 338 Y C 2.034 177.913 175.900 -0.035 0.000 1.145 338 Y CA 2.304 60.362 58.100 -0.070 0.000 1.106 338 Y CB -0.508 37.870 38.460 -0.136 0.000 0.968 338 Y HN 0.019 nan 8.280 nan 0.000 0.484 339 I N 0.519 121.117 120.570 0.046 0.000 2.143 339 I HA -0.481 3.689 4.170 0.001 0.000 0.245 339 I C 2.067 178.194 176.117 0.017 0.000 1.068 339 I CA 1.861 63.174 61.300 0.023 0.000 1.326 339 I CB -0.667 37.416 38.000 0.137 0.000 1.028 339 I HN 0.396 nan 8.210 nan 0.000 0.412 340 N N 1.034 119.751 118.700 0.030 0.000 2.084 340 N HA -0.159 4.581 4.740 0.001 0.000 0.190 340 N C 1.544 177.050 175.510 -0.008 0.000 1.030 340 N CA 1.402 54.477 53.050 0.042 0.000 0.849 340 N CB -0.711 37.788 38.487 0.020 0.000 1.012 340 N HN 0.356 nan 8.380 nan 0.000 0.423 341 N N 0.816 119.465 118.700 -0.084 0.000 2.289 341 N HA -0.042 4.698 4.740 0.001 0.000 0.184 341 N C 1.527 176.933 175.510 -0.173 0.000 1.016 341 N CA 0.312 53.296 53.050 -0.110 0.000 0.872 341 N CB -0.155 38.266 38.487 -0.110 0.000 0.973 341 N HN 0.231 nan 8.380 nan 0.000 0.433 342 I N 0.682 121.070 120.570 -0.303 0.000 2.252 342 I HA -0.198 3.972 4.170 0.001 0.000 0.245 342 I C 1.910 177.867 176.117 -0.267 0.000 1.102 342 I CA 1.307 62.391 61.300 -0.360 0.000 1.385 342 I CB -1.001 36.683 38.000 -0.527 0.000 1.064 342 I HN 0.281 nan 8.210 nan 0.000 0.414 343 H N -0.306 118.707 119.070 -0.094 0.000 2.436 343 H HA -0.026 4.531 4.556 0.000 0.000 0.294 343 H C 2.149 177.473 175.328 -0.006 0.000 1.048 343 H CA 0.860 56.891 56.048 -0.029 0.000 1.353 343 H CB 0.025 29.762 29.762 -0.042 0.000 1.414 343 H HN 0.182 nan 8.280 nan 0.000 0.536 344 L N 1.269 122.536 121.223 0.075 0.000 2.093 344 L HA -0.136 4.204 4.340 0.001 0.000 0.208 344 L C 2.426 179.311 176.870 0.025 0.000 1.085 344 L CA 1.780 56.641 54.840 0.034 0.000 0.755 344 L CB -0.589 41.474 42.059 0.006 0.000 0.904 344 L HN 0.260 nan 8.230 nan 0.000 0.435 345 T N -3.443 111.110 114.554 -0.001 0.000 2.915 345 T HA -0.179 4.171 4.350 0.001 0.000 0.269 345 T C 1.138 175.855 174.700 0.028 0.000 1.071 345 T CA 0.311 62.404 62.100 -0.011 0.000 1.132 345 T CB -0.820 68.014 68.868 -0.056 0.000 0.878 345 T HN 0.292 nan 8.240 nan 0.000 0.479 346 H N 2.973 122.005 119.070 -0.062 0.000 2.964 346 H HA 0.405 4.961 4.556 0.000 0.000 0.328 346 H C 0.446 175.751 175.328 -0.038 0.000 1.030 346 H CA -0.074 55.938 56.048 -0.060 0.000 1.445 346 H CB 0.325 30.052 29.762 -0.059 0.000 1.449 346 H HN 0.538 nan 8.280 nan 0.000 0.581 347 S N 0.000 115.894 115.700 0.324 0.000 2.498 347 S HA 0.000 4.470 4.470 0.001 0.000 0.327 347 S CA 0.000 58.276 58.200 0.127 0.000 1.107 347 S CB 0.000 63.241 63.200 0.068 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517