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 1xb0_1_D DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL T 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.575 175.510 0.108 0.000 1.280 255 N CA 0.000 53.114 53.050 0.107 0.000 0.885 255 N CB 0.000 38.523 38.487 0.059 0.000 1.341 256 L N 1.958 123.197 121.223 0.027 0.000 2.307 256 L HA 0.764 5.104 4.340 0.000 0.000 0.282 256 L C -2.489 174.257 176.870 -0.205 0.000 1.051 256 L CA -1.588 53.221 54.840 -0.052 0.000 0.804 256 L CB 1.005 43.048 42.059 -0.027 0.000 1.197 256 L HN 0.167 nan 8.230 nan 0.000 0.431 257 P HA 0.133 nan 4.420 nan 0.000 0.268 257 P C 0.017 177.184 177.300 -0.221 0.000 1.204 257 P CA -0.341 62.396 63.100 -0.605 0.000 0.768 257 P CB 0.941 32.349 31.700 -0.487 0.000 0.842 258 R N 2.171 122.571 120.500 -0.166 0.000 2.105 258 R HA -0.108 4.232 4.340 0.000 0.000 0.239 258 R C 0.845 177.143 176.300 -0.004 0.000 1.135 258 R CA 1.177 57.246 56.100 -0.053 0.000 0.967 258 R CB -0.572 29.714 30.300 -0.023 0.000 0.861 258 R HN 0.641 nan 8.270 nan 0.000 0.442 259 N N 0.513 119.234 118.700 0.036 0.000 2.762 259 N HA 0.134 4.874 4.740 0.000 0.000 0.252 259 N C -2.032 173.515 175.510 0.061 0.000 1.269 259 N CA -1.267 51.811 53.050 0.045 0.000 0.799 259 N CB 1.400 39.928 38.487 0.069 0.000 1.173 259 N HN -0.171 nan 8.380 nan 0.000 0.516 260 P HA -0.167 nan 4.420 nan 0.000 0.219 260 P C 1.206 178.470 177.300 -0.059 0.000 1.146 260 P CA 1.117 64.224 63.100 0.012 0.000 0.808 260 P CB 0.190 31.885 31.700 -0.008 0.000 0.779 261 S N -1.741 113.905 115.700 -0.091 0.000 2.507 261 S HA -0.004 4.466 4.470 0.000 0.000 0.235 261 S C 1.575 176.048 174.600 -0.212 0.000 0.988 261 S CA 0.635 58.754 58.200 -0.136 0.000 0.944 261 S CB -0.801 62.320 63.200 -0.131 0.000 0.762 261 S HN -0.036 nan 8.310 nan 0.000 0.526 262 M N 1.676 121.127 119.600 -0.249 0.000 2.560 262 M HA 0.254 4.734 4.480 0.000 0.000 0.297 262 M C 1.002 176.970 176.300 -0.554 0.000 1.201 262 M CA 0.183 55.266 55.300 -0.361 0.000 0.973 262 M CB -0.668 31.636 32.600 -0.494 0.000 1.401 262 M HN 0.262 nan 8.290 nan 0.000 0.497 263 T N 0.243 114.472 114.554 -0.542 0.000 2.867 263 T HA -0.003 4.347 4.350 0.000 0.000 0.268 263 T C 1.142 175.437 174.700 -0.675 0.000 1.057 263 T CA 1.036 62.608 62.100 -0.881 0.000 1.136 263 T CB -0.043 68.628 68.868 -0.328 0.000 0.874 263 T HN 0.563 nan 8.240 nan 0.000 0.466 264 G N -0.748 107.830 108.800 -0.371 0.000 2.420 264 G HA2 0.373 4.334 3.960 0.000 0.000 0.284 264 G HA3 0.373 4.334 3.960 0.000 0.000 0.284 264 G C 0.259 175.070 174.900 -0.149 0.000 1.177 264 G CA -0.587 44.394 45.100 -0.199 0.000 0.841 264 G HN 0.200 nan 8.290 nan 0.000 0.527 265 Y N 1.465 121.676 120.300 -0.149 0.000 2.097 265 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 265 Y C 2.580 178.441 175.900 -0.065 0.000 1.152 265 Y CA 2.595 60.640 58.100 -0.091 0.000 1.136 265 Y CB -0.051 38.384 38.460 -0.041 0.000 0.975 265 Y HN 0.610 nan 8.280 nan 0.000 0.498 266 E N 0.348 120.449 120.200 -0.166 0.000 2.085 266 E HA -0.173 4.177 4.350 0.000 0.000 0.194 266 E C 2.394 178.870 176.600 -0.207 0.000 0.994 266 E CA 1.461 57.724 56.400 -0.228 0.000 0.801 266 E CB -0.685 28.973 29.700 -0.070 0.000 0.743 266 E HN 0.562 nan 8.360 nan 0.000 0.453 267 A N 0.891 123.609 122.820 -0.169 0.000 1.940 267 A HA -0.223 4.097 4.320 0.000 0.000 0.219 267 A C 2.034 179.511 177.584 -0.177 0.000 1.176 267 A CA 1.642 53.578 52.037 -0.168 0.000 0.631 267 A CB -0.337 18.552 19.000 -0.185 0.000 0.814 267 A HN 0.095 nan 8.150 nan 0.000 0.446 268 R N -0.971 119.421 120.500 -0.180 0.000 2.075 268 R HA 0.110 4.450 4.340 0.000 0.000 0.226 268 R C 2.168 178.478 176.300 0.017 0.000 1.114 268 R CA 0.954 57.016 56.100 -0.063 0.000 0.972 268 R CB -0.513 29.792 30.300 0.008 0.000 0.869 268 R HN 0.495 nan 8.270 nan 0.000 0.437 269 L N 1.183 122.303 121.223 -0.170 0.000 2.042 269 L HA -0.181 4.159 4.340 0.000 0.000 0.210 269 L C 2.364 179.250 176.870 0.028 0.000 1.076 269 L CA 1.421 56.182 54.840 -0.132 0.000 0.749 269 L CB -0.233 41.533 42.059 -0.487 0.000 0.893 269 L HN 0.263 nan 8.230 nan 0.000 0.432 270 I N -0.068 120.468 120.570 -0.056 0.000 2.567 270 I HA -0.289 3.881 4.170 0.000 0.000 0.257 270 I C 2.213 178.314 176.117 -0.027 0.000 1.184 270 I CA 1.592 62.873 61.300 -0.032 0.000 1.451 270 I CB 0.036 38.001 38.000 -0.058 0.000 1.089 270 I HN 0.440 nan 8.210 nan 0.000 0.441 271 T N -2.671 111.836 114.554 -0.079 0.000 3.072 271 T HA -0.077 4.273 4.350 0.000 0.000 0.266 271 T C 1.088 175.611 174.700 -0.296 0.000 1.127 271 T CA 0.689 62.675 62.100 -0.191 0.000 1.107 271 T CB -0.566 68.144 68.868 -0.263 0.000 0.910 271 T HN 0.325 nan 8.240 nan 0.000 0.513 272 F N 1.139 121.066 119.950 -0.039 0.000 2.664 272 F HA 0.466 4.993 4.527 0.000 0.000 0.303 272 F C 2.319 178.177 175.800 0.095 0.000 1.092 272 F CA -0.665 57.336 58.000 0.001 0.000 1.305 272 F CB -0.201 38.666 39.000 -0.222 0.000 1.054 272 F HN 0.245 nan 8.300 nan 0.000 0.565 273 G N 0.267 109.168 108.800 0.169 0.000 2.562 273 G HA2 -0.322 3.638 3.960 0.000 0.000 0.223 273 G HA3 -0.322 3.638 3.960 0.000 0.000 0.223 273 G C 1.538 176.527 174.900 0.149 0.000 1.102 273 G CA 1.836 47.013 45.100 0.128 0.000 0.742 273 G HN 0.396 nan 8.290 nan 0.000 0.587 274 T N -4.864 109.799 114.554 0.183 0.000 3.182 274 T HA 0.177 4.527 4.350 0.000 0.000 0.277 274 T C 0.493 175.328 174.700 0.226 0.000 1.013 274 T CA -0.696 61.496 62.100 0.154 0.000 0.900 274 T CB -0.172 68.752 68.868 0.094 0.000 1.098 274 T HN 0.298 nan 8.240 nan 0.000 0.543 275 W N 3.838 125.213 121.300 0.124 0.000 2.397 275 W HA 0.256 4.916 4.660 0.000 0.000 0.327 275 W C 0.645 177.212 176.519 0.080 0.000 1.421 275 W CA -0.313 57.147 57.345 0.191 0.000 1.288 275 W CB 0.440 30.102 29.460 0.337 0.000 1.312 275 W HN 0.461 nan 8.180 nan 0.000 0.559 276 M N 5.033 124.436 119.600 -0.329 0.000 2.416 276 M HA 0.205 4.685 4.480 0.000 0.000 0.337 276 M C -1.301 174.663 176.300 -0.560 0.000 1.074 276 M CA -0.311 54.768 55.300 -0.369 0.000 0.968 276 M CB 0.010 32.388 32.600 -0.370 0.000 1.472 276 M HN 0.126 nan 8.290 nan 0.000 0.539 277 Y N 1.666 121.545 120.300 -0.701 0.000 2.298 277 Y HA 0.311 4.862 4.550 0.000 0.000 0.329 277 Y C 2.037 177.861 175.900 -0.126 0.000 1.293 277 Y CA 0.424 58.236 58.100 -0.479 0.000 1.388 277 Y CB 0.925 38.947 38.460 -0.730 0.000 1.309 277 Y HN 0.318 nan 8.280 nan 0.000 0.544 278 S N -0.473 115.316 115.700 0.148 0.000 2.351 278 S HA -0.115 4.355 4.470 0.000 0.000 0.220 278 S C 0.651 175.361 174.600 0.184 0.000 1.035 278 S CA 0.834 59.120 58.200 0.143 0.000 1.031 278 S CB -1.011 62.270 63.200 0.136 0.000 0.928 278 S HN 0.337 nan 8.310 nan 0.000 0.433 279 V N 4.237 124.286 119.914 0.224 0.000 2.644 279 V HA 0.021 4.141 4.120 0.000 0.000 0.305 279 V C 0.858 177.026 176.094 0.123 0.000 1.053 279 V CA -0.174 62.201 62.300 0.125 0.000 1.186 279 V CB -0.474 31.322 31.823 -0.045 0.000 0.895 279 V HN 0.557 nan 8.190 nan 0.000 0.490 280 N N 4.804 123.501 118.700 -0.004 0.000 2.468 280 N HA 0.005 4.745 4.740 0.000 0.000 0.265 280 N C 1.330 176.644 175.510 -0.326 0.000 1.199 280 N CA -0.096 52.914 53.050 -0.068 0.000 0.928 280 N CB 0.841 39.298 38.487 -0.049 0.000 1.059 280 N HN 0.822 nan 8.380 nan 0.000 0.467 281 K N 3.016 123.155 120.400 -0.435 0.000 2.147 281 K HA -0.154 4.166 4.320 0.000 0.000 0.205 281 K C 0.892 177.024 176.600 -0.779 0.000 1.049 281 K CA 1.289 56.962 56.287 -1.023 0.000 0.936 281 K CB 0.057 32.054 32.500 -0.839 0.000 0.722 281 K HN 0.426 nan 8.250 nan 0.000 0.446 282 E N 1.433 121.426 120.200 -0.346 0.000 2.072 282 E HA -0.138 4.212 4.350 0.000 0.000 0.191 282 E C 2.177 178.714 176.600 -0.104 0.000 0.985 282 E CA 1.454 57.780 56.400 -0.125 0.000 0.801 282 E CB -0.039 29.669 29.700 0.012 0.000 0.750 282 E HN 0.409 nan 8.360 nan 0.000 0.452 283 Q N -0.087 119.611 119.800 -0.170 0.000 2.079 283 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 283 Q C 2.250 178.103 176.000 -0.245 0.000 0.974 283 Q CA 0.907 56.622 55.803 -0.147 0.000 0.840 283 Q CB -0.093 28.584 28.738 -0.102 0.000 0.898 283 Q HN 0.287 nan 8.270 nan 0.000 0.430 284 L N 0.100 121.075 121.223 -0.415 0.000 2.017 284 L HA -0.211 4.129 4.340 0.000 0.000 0.208 284 L C 2.531 179.286 176.870 -0.192 0.000 1.073 284 L CA 1.143 55.742 54.840 -0.401 0.000 0.745 284 L CB -0.607 40.925 42.059 -0.878 0.000 0.894 284 L HN 0.220 nan 8.230 nan 0.000 0.432 285 A N -0.049 122.585 122.820 -0.309 0.000 1.902 285 A HA -0.209 4.111 4.320 0.000 0.000 0.217 285 A C 2.370 180.025 177.584 0.117 0.000 1.181 285 A CA 1.515 53.520 52.037 -0.052 0.000 0.623 285 A CB -0.513 18.369 19.000 -0.197 0.000 0.818 285 A HN 0.324 nan 8.150 nan 0.000 0.443 286 R N -0.561 120.023 120.500 0.140 0.000 2.096 286 R HA -0.087 4.253 4.340 0.000 0.000 0.235 286 R C 2.063 178.274 176.300 -0.148 0.000 1.127 286 R CA 1.152 57.312 56.100 0.101 0.000 0.968 286 R CB -0.455 29.866 30.300 0.036 0.000 0.861 286 R HN 0.483 nan 8.270 nan 0.000 0.440 287 A N 0.143 122.632 122.820 -0.550 0.000 2.252 287 A HA 0.188 4.508 4.320 0.000 0.000 0.207 287 A C 1.353 178.640 177.584 -0.496 0.000 1.194 287 A CA 0.849 52.154 52.037 -1.220 0.000 0.809 287 A CB -0.251 18.226 19.000 -0.873 0.000 0.814 287 A HN 0.500 nan 8.150 nan 0.000 0.482 288 G N -2.257 106.468 108.800 -0.125 0.000 2.175 288 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 288 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 288 G C -0.058 174.792 174.900 -0.083 0.000 0.982 288 G CA 0.159 45.225 45.100 -0.055 0.000 0.641 288 G HN 0.325 nan 8.290 nan 0.000 0.527 289 F N 0.540 120.547 119.950 0.095 0.000 2.377 289 F HA 0.726 5.253 4.527 0.000 0.000 0.328 289 F C 0.566 176.502 175.800 0.228 0.000 1.094 289 F CA -0.937 57.101 58.000 0.063 0.000 1.093 289 F CB 0.901 39.885 39.000 -0.026 0.000 1.214 289 F HN 0.300 nan 8.300 nan 0.000 0.518 290 Y N -0.293 120.172 120.300 0.276 0.000 2.504 290 Y HA 0.819 5.369 4.550 0.000 0.000 0.344 290 Y C -0.845 174.892 175.900 -0.273 0.000 1.023 290 Y CA -2.251 55.846 58.100 -0.005 0.000 1.020 290 Y CB 0.508 38.943 38.460 -0.042 0.000 1.282 290 Y HN 0.780 nan 8.280 nan 0.000 0.454 291 A N 3.648 126.012 122.820 -0.760 0.000 2.425 291 A HA 0.463 4.783 4.320 0.000 0.000 0.249 291 A C 0.732 178.219 177.584 -0.161 0.000 1.084 291 A CA -0.215 51.487 52.037 -0.558 0.000 0.781 291 A CB -0.264 18.263 19.000 -0.789 0.000 1.019 291 A HN 1.165 nan 8.150 nan 0.000 0.490 292 I N -0.177 120.345 120.570 -0.080 0.000 3.956 292 I HA 0.478 4.648 4.170 0.000 0.000 0.333 292 I C 0.967 177.096 176.117 0.020 0.000 1.302 292 I CA 0.357 61.661 61.300 0.005 0.000 1.122 292 I CB 0.006 37.997 38.000 -0.015 0.000 1.013 292 I HN 0.934 nan 8.210 nan 0.000 0.405 293 G N 1.715 110.531 108.800 0.027 0.000 2.137 293 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 293 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 293 G C -0.126 174.804 174.900 0.050 0.000 1.002 293 G CA -0.032 45.095 45.100 0.045 0.000 0.702 293 G HN 0.633 nan 8.290 nan 0.000 0.515 294 Q N -0.101 119.732 119.800 0.055 0.000 2.490 294 Q HA 0.498 4.838 4.340 0.000 0.000 0.255 294 Q C 0.440 176.466 176.000 0.044 0.000 0.997 294 Q CA -0.511 55.316 55.803 0.040 0.000 0.709 294 Q CB 1.486 30.234 28.738 0.017 0.000 1.255 294 Q HN 0.430 nan 8.270 nan 0.000 0.486 295 E N 0.661 120.902 120.200 0.068 0.000 3.333 295 E HA -0.280 4.070 4.350 0.000 0.000 0.342 295 E C -0.018 176.514 176.600 -0.113 0.000 1.501 295 E CA 2.000 58.440 56.400 0.068 0.000 1.770 295 E CB -0.575 29.129 29.700 0.006 0.000 1.817 295 E HN 0.849 nan 8.360 nan 0.000 0.485 296 D N 1.171 121.288 120.400 -0.473 0.000 2.491 296 D HA 0.117 4.757 4.640 0.000 0.000 0.228 296 D C -0.571 175.828 176.300 0.164 0.000 1.183 296 D CA -0.032 53.621 54.000 -0.579 0.000 0.827 296 D CB -0.233 39.846 40.800 -1.202 0.000 0.989 296 D HN 0.194 nan 8.370 nan 0.000 0.494 297 K N 0.424 120.884 120.400 0.100 0.000 2.322 297 K HA 0.370 4.690 4.320 0.000 0.000 0.283 297 K C 0.152 176.803 176.600 0.085 0.000 1.042 297 K CA -0.490 55.848 56.287 0.085 0.000 0.958 297 K CB 1.856 34.359 32.500 0.006 0.000 0.984 297 K HN 0.121 nan 8.250 nan 0.000 0.473 298 V N -0.365 119.575 119.914 0.043 0.000 3.102 298 V HA 0.530 4.650 4.120 0.000 0.000 0.312 298 V C -1.081 174.927 176.094 -0.143 0.000 1.135 298 V CA -1.006 61.242 62.300 -0.087 0.000 1.022 298 V CB 2.065 33.852 31.823 -0.060 0.000 1.056 298 V HN 0.758 nan 8.190 nan 0.000 0.436 299 Q N 0.517 120.148 119.800 -0.281 0.000 2.379 299 Q HA 0.502 4.842 4.340 0.000 0.000 0.278 299 Q C -1.384 174.530 176.000 -0.142 0.000 1.068 299 Q CA -0.516 55.143 55.803 -0.241 0.000 0.816 299 Q CB 2.566 31.047 28.738 -0.429 0.000 1.387 299 Q HN 1.094 nan 8.270 nan 0.000 0.413 300 C N 2.799 122.093 119.300 -0.010 0.000 2.514 300 C HA 0.283 4.743 4.460 0.000 0.000 0.392 300 C C 1.737 176.753 174.990 0.043 0.000 1.294 300 C CA -0.413 58.535 59.018 -0.117 0.000 1.957 300 C CB -1.017 26.564 27.740 -0.266 0.000 2.541 300 C HN 0.981 nan 8.230 nan 0.000 0.569 301 F N 3.575 123.608 119.950 0.139 0.000 2.269 301 F HA -0.026 4.501 4.527 0.000 0.000 0.301 301 F C 2.064 177.891 175.800 0.046 0.000 1.082 301 F CA 1.865 59.971 58.000 0.178 0.000 1.360 301 F CB -0.798 38.213 39.000 0.018 0.000 1.041 301 F HN 0.805 nan 8.300 nan 0.000 0.512 302 H N 0.909 119.291 119.070 -1.146 0.000 2.284 302 H HA -0.028 4.528 4.556 0.000 0.000 0.314 302 H C 2.369 177.509 175.328 -0.314 0.000 1.058 302 H CA 2.068 57.604 56.048 -0.853 0.000 1.394 302 H CB -0.474 28.685 29.762 -1.005 0.000 1.431 302 H HN 0.441 nan 8.280 nan 0.000 0.537 303 C N -0.027 119.276 119.300 0.004 0.000 2.539 303 C HA 0.398 4.858 4.460 0.000 0.000 0.268 303 C C 1.898 176.843 174.990 -0.074 0.000 1.395 303 C CA 0.605 59.636 59.018 0.022 0.000 1.757 303 C CB -0.513 27.258 27.740 0.052 0.000 1.851 303 C HN 0.807 nan 8.230 nan 0.000 0.545 304 G N 0.374 109.112 108.800 -0.103 0.000 2.184 304 G HA2 -0.032 3.928 3.960 0.000 0.000 0.264 304 G HA3 -0.032 3.928 3.960 0.000 0.000 0.264 304 G C 0.503 175.270 174.900 -0.221 0.000 0.975 304 G CA 0.336 45.374 45.100 -0.104 0.000 0.642 304 G HN 1.344 nan 8.290 nan 0.000 0.536 305 G N 0.474 109.008 108.800 -0.443 0.000 2.313 305 G HA2 0.600 4.560 3.960 0.000 0.000 0.250 305 G HA3 0.600 4.560 3.960 0.000 0.000 0.250 305 G C 0.618 175.263 174.900 -0.425 0.000 1.281 305 G CA 0.732 45.239 45.100 -0.989 0.000 0.917 305 G HN 1.224 nan 8.290 nan 0.000 0.501 306 G N 0.341 109.032 108.800 -0.183 0.000 2.389 306 G HA2 0.568 4.529 3.960 0.000 0.000 0.317 306 G HA3 0.568 4.529 3.960 0.000 0.000 0.317 306 G C -1.150 173.758 174.900 0.013 0.000 1.137 306 G CA -0.479 44.593 45.100 -0.047 0.000 0.870 306 G HN 0.528 nan 8.290 nan 0.000 0.496 307 L N 0.576 121.747 121.223 -0.088 0.000 2.422 307 L HA 0.870 5.210 4.340 0.000 0.000 0.264 307 L C 0.098 176.831 176.870 -0.229 0.000 0.984 307 L CA -0.845 53.840 54.840 -0.259 0.000 0.819 307 L CB 1.772 43.601 42.059 -0.383 0.000 1.330 307 L HN 0.887 nan 8.230 nan 0.000 0.410 308 A N 2.060 124.638 122.820 -0.403 0.000 2.593 308 A HA 0.698 5.018 4.320 0.000 0.000 0.290 308 A C -0.537 176.808 177.584 -0.399 0.000 1.126 308 A CA -0.394 51.479 52.037 -0.273 0.000 0.695 308 A CB 0.966 19.868 19.000 -0.163 0.000 1.290 308 A HN 0.842 nan 8.150 nan 0.000 0.414 309 N N -0.800 117.774 118.700 -0.209 0.000 2.746 309 N HA -0.162 4.579 4.740 0.000 0.000 0.250 309 N C -1.167 174.248 175.510 -0.159 0.000 1.055 309 N CA 0.665 53.622 53.050 -0.155 0.000 0.699 309 N CB -1.081 37.308 38.487 -0.163 0.000 0.919 309 N HN 0.615 nan 8.380 nan 0.000 0.548 310 W N 1.488 122.746 121.300 -0.071 0.000 2.181 310 W HA 0.232 4.892 4.660 0.000 0.000 0.335 310 W C 1.039 177.577 176.519 0.030 0.000 1.310 310 W CA 0.015 57.359 57.345 -0.003 0.000 1.226 310 W CB 0.456 29.940 29.460 0.039 0.000 1.155 310 W HN -0.033 nan 8.180 nan 0.000 0.565 311 K N 3.654 124.219 120.400 0.275 0.000 2.156 311 K HA 0.385 4.705 4.320 0.000 0.000 0.254 311 K C -2.334 174.399 176.600 0.221 0.000 0.950 311 K CA -1.949 54.453 56.287 0.192 0.000 0.849 311 K CB 1.066 33.641 32.500 0.123 0.000 1.100 311 K HN -0.015 nan 8.250 nan 0.000 0.434 312 P HA -0.117 nan 4.420 nan 0.000 0.265 312 P C -0.172 177.213 177.300 0.142 0.000 1.187 312 P CA 0.525 63.712 63.100 0.146 0.000 0.766 312 P CB 0.426 32.189 31.700 0.105 0.000 0.820 313 K N -0.206 120.276 120.400 0.137 0.000 3.547 313 K HA -0.228 4.092 4.320 0.000 0.000 0.309 313 K C -0.206 176.490 176.600 0.159 0.000 1.324 313 K CA 0.867 57.230 56.287 0.126 0.000 0.988 313 K CB -0.849 31.711 32.500 0.100 0.000 1.261 313 K HN 0.570 nan 8.250 nan 0.000 0.444 314 E N 1.400 121.730 120.200 0.217 0.000 2.398 314 E HA -0.030 4.321 4.350 0.000 0.000 0.263 314 E C -0.261 176.514 176.600 0.292 0.000 1.046 314 E CA 0.116 56.684 56.400 0.279 0.000 0.908 314 E CB 0.566 30.510 29.700 0.407 0.000 0.963 314 E HN 0.143 nan 8.360 nan 0.000 0.431 315 D N 3.670 124.251 120.400 0.301 0.000 2.359 315 D HA 0.142 4.782 4.640 0.000 0.000 0.230 315 D C -1.997 174.559 176.300 0.427 0.000 1.118 315 D CA -2.524 51.661 54.000 0.308 0.000 0.844 315 D CB 1.443 42.417 40.800 0.289 0.000 1.059 315 D HN 0.030 nan 8.370 nan 0.000 0.493 316 P HA -0.129 nan 4.420 nan 0.000 0.216 316 P C 1.171 178.838 177.300 0.612 0.000 1.157 316 P CA 1.401 64.769 63.100 0.446 0.000 0.880 316 P CB 0.047 31.799 31.700 0.087 0.000 0.791 317 W N 0.078 121.644 121.300 0.443 0.000 2.338 317 W HA -0.162 4.498 4.660 0.000 0.000 0.304 317 W C 2.627 179.438 176.519 0.487 0.000 1.212 317 W CA 0.628 58.222 57.345 0.415 0.000 1.264 317 W CB -0.435 29.154 29.460 0.215 0.000 1.142 317 W HN 0.001 nan 8.180 nan 0.000 0.512 318 E N 0.249 120.847 120.200 0.662 0.000 2.077 318 E HA -0.224 4.126 4.350 0.000 0.000 0.193 318 E C 1.927 178.726 176.600 0.332 0.000 0.989 318 E CA 1.279 57.925 56.400 0.409 0.000 0.800 318 E CB -0.192 29.665 29.700 0.263 0.000 0.746 318 E HN 0.305 nan 8.360 nan 0.000 0.452 319 Q N -0.435 119.629 119.800 0.440 0.000 2.123 319 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 319 Q C 2.114 178.479 176.000 0.608 0.000 0.966 319 Q CA 1.134 57.190 55.803 0.421 0.000 0.845 319 Q CB -0.507 28.467 28.738 0.393 0.000 0.907 319 Q HN 0.617 nan 8.270 nan 0.000 0.439 320 H N 0.075 119.548 119.070 0.673 0.000 2.321 320 H HA -0.087 4.469 4.556 0.000 0.000 0.300 320 H C 1.895 177.548 175.328 0.543 0.000 1.087 320 H CA 1.228 57.729 56.048 0.754 0.000 1.319 320 H CB 0.343 30.521 29.762 0.694 0.000 1.379 320 H HN 0.283 nan 8.280 nan 0.000 0.501 321 A N 0.826 123.994 122.820 0.579 0.000 1.930 321 A HA -0.150 4.170 4.320 0.000 0.000 0.217 321 A C 2.240 179.964 177.584 0.233 0.000 1.175 321 A CA 1.515 53.769 52.037 0.362 0.000 0.627 321 A CB -0.427 18.751 19.000 0.297 0.000 0.815 321 A HN 0.461 nan 8.150 nan 0.000 0.443 322 K N -1.306 119.092 120.400 -0.003 0.000 2.001 322 K HA -0.183 4.137 4.320 0.000 0.000 0.208 322 K C 1.817 178.265 176.600 -0.254 0.000 1.048 322 K CA 1.742 57.811 56.287 -0.364 0.000 0.932 322 K CB -0.303 31.806 32.500 -0.652 0.000 0.715 322 K HN 0.651 nan 8.250 nan 0.000 0.437 323 W N -0.648 120.633 121.300 -0.032 0.000 2.494 323 W HA 0.026 4.686 4.660 0.000 0.000 0.286 323 W C 0.318 176.522 176.519 -0.526 0.000 1.218 323 W CA -0.081 57.051 57.345 -0.354 0.000 1.313 323 W CB 0.241 29.332 29.460 -0.615 0.000 1.105 323 W HN -0.011 nan 8.180 nan 0.000 0.561 324 Y N 0.802 121.382 120.300 0.467 0.000 2.495 324 Y HA 0.251 4.801 4.550 0.000 0.000 0.362 324 Y C -1.583 174.477 175.900 0.267 0.000 0.956 324 Y CA -2.170 56.144 58.100 0.357 0.000 1.127 324 Y CB 0.121 38.833 38.460 0.419 0.000 1.173 324 Y HN -0.190 nan 8.280 nan 0.000 0.639 325 P HA -0.127 nan 4.420 nan 0.000 0.225 325 P C 1.412 178.752 177.300 0.066 0.000 1.148 325 P CA 1.325 64.511 63.100 0.142 0.000 0.779 325 P CB 0.350 32.035 31.700 -0.025 0.000 0.780 326 G N -0.509 108.357 108.800 0.110 0.000 2.920 326 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 326 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 326 G C 0.441 175.377 174.900 0.061 0.000 1.159 326 G CA -0.197 44.941 45.100 0.064 0.000 0.784 326 G HN 0.393 nan 8.290 nan 0.000 0.535 327 C N 1.477 120.838 119.300 0.101 0.000 2.633 327 C HA 0.283 4.743 4.460 0.000 0.000 0.415 327 C C 2.110 177.045 174.990 -0.091 0.000 1.393 327 C CA -0.530 58.513 59.018 0.043 0.000 1.700 327 C CB 0.542 28.341 27.740 0.099 0.000 2.541 327 C HN 0.367 nan 8.230 nan 0.000 0.603 328 K N 3.947 124.234 120.400 -0.188 0.000 2.148 328 K HA -0.135 4.185 4.320 0.000 0.000 0.204 328 K C 1.530 177.909 176.600 -0.368 0.000 1.050 328 K CA 1.809 57.925 56.287 -0.285 0.000 0.942 328 K CB -0.575 31.747 32.500 -0.296 0.000 0.724 328 K HN 0.954 nan 8.250 nan 0.000 0.446 329 Y N 1.340 121.243 120.300 -0.662 0.000 2.200 329 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 329 Y C 2.066 177.883 175.900 -0.138 0.000 1.137 329 Y CA 1.439 59.323 58.100 -0.361 0.000 1.163 329 Y CB -0.470 37.817 38.460 -0.288 0.000 0.988 329 Y HN 0.039 nan 8.280 nan 0.000 0.518 330 L N -0.031 121.053 121.223 -0.232 0.000 2.012 330 L HA -0.161 4.179 4.340 0.000 0.000 0.210 330 L C 2.261 178.960 176.870 -0.285 0.000 1.073 330 L CA 1.949 56.632 54.840 -0.261 0.000 0.748 330 L CB -1.260 40.664 42.059 -0.225 0.000 0.891 330 L HN 0.399 nan 8.230 nan 0.000 0.431 331 L N 0.479 121.574 121.223 -0.213 0.000 1.994 331 L HA -0.225 4.115 4.340 0.000 0.000 0.208 331 L C 2.593 179.349 176.870 -0.191 0.000 1.071 331 L CA 2.400 57.133 54.840 -0.178 0.000 0.745 331 L CB -1.135 40.837 42.059 -0.145 0.000 0.892 331 L HN 0.667 nan 8.230 nan 0.000 0.431 332 E N -1.564 118.517 120.200 -0.197 0.000 2.110 332 E HA -0.222 4.128 4.350 0.000 0.000 0.193 332 E C 1.656 178.120 176.600 -0.228 0.000 0.988 332 E CA 1.330 57.632 56.400 -0.163 0.000 0.804 332 E CB -0.433 29.209 29.700 -0.096 0.000 0.745 332 E HN 0.541 nan 8.360 nan 0.000 0.458 333 E N 0.793 120.764 120.200 -0.381 0.000 2.086 333 E HA -0.011 4.339 4.350 0.000 0.000 0.190 333 E C 1.925 178.205 176.600 -0.533 0.000 0.975 333 E CA 0.799 56.928 56.400 -0.453 0.000 0.813 333 E CB 0.094 29.425 29.700 -0.615 0.000 0.768 333 E HN 0.184 nan 8.360 nan 0.000 0.457 334 K N -0.188 119.837 120.400 -0.625 0.000 2.276 334 K HA 0.213 4.533 4.320 0.000 0.000 0.198 334 K C 0.978 177.398 176.600 -0.300 0.000 1.052 334 K CA 0.770 56.662 56.287 -0.658 0.000 0.984 334 K CB 0.485 32.406 32.500 -0.965 0.000 0.836 334 K HN 0.177 nan 8.250 nan 0.000 0.490 335 G N 1.205 109.892 108.800 -0.187 0.000 2.690 335 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 335 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 335 G C 0.191 175.117 174.900 0.044 0.000 1.277 335 G CA -0.076 44.990 45.100 -0.057 0.000 0.799 335 G HN 0.241 nan 8.290 nan 0.000 0.613 336 H N 0.657 119.715 119.070 -0.020 0.000 2.387 336 H HA -0.033 4.523 4.556 0.000 0.000 0.299 336 H C 2.494 177.830 175.328 0.014 0.000 1.090 336 H CA 2.411 58.458 56.048 -0.001 0.000 1.332 336 H CB 0.104 29.858 29.762 -0.013 0.000 1.386 336 H HN 0.757 nan 8.280 nan 0.000 0.516 337 E N -0.726 119.583 120.200 0.183 0.000 2.058 337 E HA -0.235 4.115 4.350 0.000 0.000 0.194 337 E C 2.073 178.733 176.600 0.101 0.000 0.997 337 E CA 1.276 57.737 56.400 0.102 0.000 0.801 337 E CB -0.328 29.401 29.700 0.048 0.000 0.746 337 E HN 0.469 nan 8.360 nan 0.000 0.450 338 Y N 1.437 121.729 120.300 -0.014 0.000 2.128 338 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 338 Y C 1.995 177.892 175.900 -0.005 0.000 1.154 338 Y CA 1.649 59.723 58.100 -0.044 0.000 1.149 338 Y CB -0.191 38.196 38.460 -0.123 0.000 0.976 338 Y HN -0.045 nan 8.280 nan 0.000 0.505 339 I N 0.347 120.967 120.570 0.085 0.000 2.226 339 I HA -0.355 3.815 4.170 0.000 0.000 0.245 339 I C 2.067 178.235 176.117 0.085 0.000 1.100 339 I CA 1.437 62.772 61.300 0.058 0.000 1.374 339 I CB -0.582 37.459 38.000 0.068 0.000 1.057 339 I HN 0.331 nan 8.210 nan 0.000 0.413 340 N N 1.152 119.920 118.700 0.114 0.000 2.120 340 N HA -0.152 4.588 4.740 0.000 0.000 0.188 340 N C 1.579 177.102 175.510 0.022 0.000 1.024 340 N CA 1.237 54.353 53.050 0.110 0.000 0.852 340 N CB -0.531 38.027 38.487 0.117 0.000 1.003 340 N HN 0.399 nan 8.380 nan 0.000 0.424 341 N N 1.427 120.091 118.700 -0.059 0.000 2.120 341 N HA -0.074 4.666 4.740 0.000 0.000 0.188 341 N C 1.765 177.167 175.510 -0.179 0.000 1.024 341 N CA 0.515 53.497 53.050 -0.113 0.000 0.852 341 N CB -0.276 38.127 38.487 -0.139 0.000 1.003 341 N HN 0.215 nan 8.380 nan 0.000 0.424 342 I N 1.097 121.490 120.570 -0.295 0.000 2.264 342 I HA -0.226 3.944 4.170 0.000 0.000 0.248 342 I C 1.408 177.296 176.117 -0.381 0.000 1.111 342 I CA 1.407 62.478 61.300 -0.381 0.000 1.382 342 I CB -1.063 36.644 38.000 -0.488 0.000 1.060 342 I HN 0.279 nan 8.210 nan 0.000 0.418 343 H N 0.990 119.976 119.070 -0.140 0.000 2.526 343 H HA 0.262 4.818 4.556 0.000 0.000 0.274 343 H C 0.745 176.021 175.328 -0.086 0.000 0.999 343 H CA -0.181 55.800 56.048 -0.111 0.000 1.157 343 H CB 0.259 29.968 29.762 -0.089 0.000 1.407 343 H HN 0.238 nan 8.280 nan 0.000 0.568 344 L N 1.800 123.012 121.223 -0.018 0.000 3.677 344 L HA -0.231 4.109 4.340 0.000 0.000 0.464 344 L C -0.181 176.691 176.870 0.002 0.000 1.278 344 L CA 0.342 55.169 54.840 -0.022 0.000 0.806 344 L CB -2.081 39.957 42.059 -0.035 0.000 1.610 344 L HN 0.217 nan 8.230 nan 0.000 0.867 345 T N 0.000 114.564 114.554 0.017 0.000 3.816 345 T HA 0.000 4.350 4.350 0.000 0.000 0.228 345 T CA 0.000 62.108 62.100 0.014 0.000 1.349 345 T CB 0.000 68.887 68.868 0.032 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658