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 1xb1_1_D DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL 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 0.000 175.593 175.510 0.139 0.000 1.280 255 N CA 0.000 53.126 53.050 0.127 0.000 0.885 255 N CB 0.000 38.541 38.487 0.090 0.000 1.341 256 L N 2.636 123.883 121.223 0.041 0.000 2.334 256 L HA 0.489 4.830 4.340 0.000 0.000 0.277 256 L C -1.795 174.905 176.870 -0.284 0.000 1.075 256 L CA -1.491 53.313 54.840 -0.060 0.000 0.804 256 L CB 1.236 43.275 42.059 -0.033 0.000 1.174 256 L HN 0.454 nan 8.230 nan 0.000 0.438 257 P HA 0.050 nan 4.420 nan 0.000 0.266 257 P C 0.011 177.140 177.300 -0.285 0.000 1.195 257 P CA -0.316 62.330 63.100 -0.758 0.000 0.768 257 P CB 0.856 32.332 31.700 -0.374 0.000 0.838 258 R N 1.668 122.037 120.500 -0.220 0.000 2.115 258 R HA -0.074 4.266 4.340 0.000 0.000 0.230 258 R C 0.648 176.935 176.300 -0.023 0.000 1.111 258 R CA 1.104 57.156 56.100 -0.080 0.000 0.976 258 R CB -0.411 29.860 30.300 -0.048 0.000 0.870 258 R HN 0.517 nan 8.270 nan 0.000 0.445 259 N N 0.152 118.864 118.700 0.020 0.000 2.727 259 N HA 0.117 4.858 4.740 0.000 0.000 0.252 259 N C -2.045 173.505 175.510 0.068 0.000 1.283 259 N CA -1.961 51.116 53.050 0.045 0.000 0.782 259 N CB 1.216 39.751 38.487 0.080 0.000 1.199 259 N HN -0.165 nan 8.380 nan 0.000 0.520 260 P HA -0.209 nan 4.420 nan 0.000 0.216 260 P C 1.228 178.492 177.300 -0.060 0.000 1.150 260 P CA 1.131 64.237 63.100 0.010 0.000 0.843 260 P CB 0.240 31.932 31.700 -0.014 0.000 0.787 261 S N -1.401 114.246 115.700 -0.088 0.000 2.465 261 S HA -0.084 4.386 4.470 0.000 0.000 0.241 261 S C 1.534 176.005 174.600 -0.215 0.000 1.000 261 S CA 0.875 58.992 58.200 -0.137 0.000 0.964 261 S CB -0.860 62.257 63.200 -0.137 0.000 0.763 261 S HN -0.033 nan 8.310 nan 0.000 0.512 262 M N 1.467 120.916 119.600 -0.252 0.000 2.560 262 M HA 0.235 4.715 4.480 0.000 0.000 0.297 262 M C 1.123 177.091 176.300 -0.552 0.000 1.201 262 M CA 0.146 55.227 55.300 -0.365 0.000 0.973 262 M CB -0.642 31.648 32.600 -0.518 0.000 1.401 262 M HN 0.242 nan 8.290 nan 0.000 0.497 263 T N 0.442 114.669 114.554 -0.546 0.000 2.746 263 T HA -0.040 4.310 4.350 0.000 0.000 0.267 263 T C 1.180 175.466 174.700 -0.689 0.000 1.039 263 T CA 1.324 62.907 62.100 -0.862 0.000 1.142 263 T CB -0.143 68.530 68.868 -0.324 0.000 0.866 263 T HN 0.582 nan 8.240 nan 0.000 0.444 264 G N -0.628 107.951 108.800 -0.368 0.000 2.432 264 G HA2 0.345 4.306 3.960 0.000 0.000 0.257 264 G HA3 0.345 4.306 3.960 0.000 0.000 0.257 264 G C 0.296 175.099 174.900 -0.160 0.000 1.238 264 G CA -0.569 44.410 45.100 -0.201 0.000 0.838 264 G HN 0.248 nan 8.290 nan 0.000 0.547 265 Y N 1.691 121.898 120.300 -0.155 0.000 2.040 265 Y HA -0.275 4.275 4.550 0.000 0.000 0.275 265 Y C 2.587 178.442 175.900 -0.075 0.000 1.171 265 Y CA 2.682 60.724 58.100 -0.097 0.000 1.123 265 Y CB -0.091 38.340 38.460 -0.047 0.000 0.963 265 Y HN 0.639 nan 8.280 nan 0.000 0.493 266 E N 0.032 120.151 120.200 -0.134 0.000 2.204 266 E HA -0.144 4.206 4.350 0.000 0.000 0.195 266 E C 2.203 178.682 176.600 -0.202 0.000 0.990 266 E CA 1.137 57.414 56.400 -0.205 0.000 0.821 266 E CB -0.382 29.305 29.700 -0.022 0.000 0.750 266 E HN 0.581 nan 8.360 nan 0.000 0.477 267 A N 0.588 123.300 122.820 -0.181 0.000 2.014 267 A HA -0.076 4.244 4.320 0.000 0.000 0.218 267 A C 1.921 179.395 177.584 -0.184 0.000 1.163 267 A CA 0.846 52.780 52.037 -0.172 0.000 0.652 267 A CB -0.049 18.839 19.000 -0.186 0.000 0.808 267 A HN 0.047 nan 8.150 nan 0.000 0.449 268 R N -0.866 119.515 120.500 -0.199 0.000 2.080 268 R HA 0.144 4.484 4.340 0.000 0.000 0.222 268 R C 2.075 178.391 176.300 0.027 0.000 1.107 268 R CA 0.746 56.808 56.100 -0.064 0.000 0.980 268 R CB -0.500 29.788 30.300 -0.019 0.000 0.879 268 R HN 0.471 nan 8.270 nan 0.000 0.439 269 L N 1.222 122.300 121.223 -0.241 0.000 1.971 269 L HA -0.240 4.100 4.340 0.000 0.000 0.215 269 L C 2.475 179.365 176.870 0.033 0.000 1.072 269 L CA 1.608 56.309 54.840 -0.231 0.000 0.758 269 L CB -0.359 41.407 42.059 -0.487 0.000 0.889 269 L HN 0.245 nan 8.230 nan 0.000 0.433 270 I N -0.007 120.535 120.570 -0.046 0.000 2.381 270 I HA -0.356 3.814 4.170 0.000 0.000 0.255 270 I C 2.265 178.390 176.117 0.013 0.000 1.140 270 I CA 1.868 63.162 61.300 -0.010 0.000 1.404 270 I CB -0.022 37.952 38.000 -0.044 0.000 1.075 270 I HN 0.521 nan 8.210 nan 0.000 0.433 271 T N -2.507 112.042 114.554 -0.008 0.000 3.098 271 T HA -0.101 4.250 4.350 0.000 0.000 0.266 271 T C 1.249 175.803 174.700 -0.244 0.000 1.145 271 T CA 0.709 62.739 62.100 -0.117 0.000 1.092 271 T CB -0.591 68.178 68.868 -0.165 0.000 0.908 271 T HN 0.320 nan 8.240 nan 0.000 0.526 272 F N 1.871 121.749 119.950 -0.120 0.000 2.698 272 F HA 0.413 4.940 4.527 0.000 0.000 0.295 272 F C 2.172 178.038 175.800 0.111 0.000 1.124 272 F CA -0.137 57.791 58.000 -0.120 0.000 1.426 272 F CB -0.736 38.000 39.000 -0.441 0.000 1.120 272 F HN 0.447 nan 8.300 nan 0.000 0.583 273 G N 0.364 109.279 108.800 0.192 0.000 2.602 273 G HA2 -0.343 3.617 3.960 0.000 0.000 0.317 273 G HA3 -0.343 3.617 3.960 0.000 0.000 0.317 273 G C 0.231 175.262 174.900 0.218 0.000 1.327 273 G CA 0.404 45.602 45.100 0.164 0.000 0.971 273 G HN 0.173 nan 8.290 nan 0.000 0.540 274 T N 1.787 116.456 114.554 0.191 0.000 3.185 274 T HA 0.270 4.620 4.350 0.000 0.000 0.287 274 T C 0.230 175.099 174.700 0.281 0.000 1.051 274 T CA 0.052 62.264 62.100 0.187 0.000 1.051 274 T CB -0.092 68.841 68.868 0.108 0.000 1.034 274 T HN 0.439 nan 8.240 nan 0.000 0.685 275 W N 5.690 127.070 121.300 0.133 0.000 2.308 275 W HA 0.150 4.810 4.660 0.000 0.000 0.324 275 W C -0.441 176.165 176.519 0.144 0.000 1.387 275 W CA -0.674 56.795 57.345 0.206 0.000 1.250 275 W CB 0.457 30.076 29.460 0.265 0.000 1.257 275 W HN 0.335 nan 8.180 nan 0.000 0.554 276 M N 8.620 128.108 119.600 -0.188 0.000 3.170 276 M HA 0.178 4.658 4.480 0.000 0.000 0.263 276 M C -1.824 173.946 176.300 -0.885 0.000 1.153 276 M CA -0.304 54.740 55.300 -0.426 0.000 0.949 276 M CB -0.898 31.461 32.600 -0.402 0.000 1.291 276 M HN 0.277 nan 8.290 nan 0.000 0.550 277 Y N -1.109 118.776 120.300 -0.692 0.000 2.609 277 Y HA 0.292 4.842 4.550 0.000 0.000 0.342 277 Y C 1.530 177.332 175.900 -0.164 0.000 1.058 277 Y CA -0.618 57.175 58.100 -0.512 0.000 1.055 277 Y CB 1.249 39.218 38.460 -0.819 0.000 1.292 277 Y HN 0.380 nan 8.280 nan 0.000 0.476 278 S N -0.304 115.465 115.700 0.114 0.000 2.370 278 S HA -0.093 4.377 4.470 0.000 0.000 0.226 278 S C 0.577 175.283 174.600 0.176 0.000 1.033 278 S CA 1.091 59.368 58.200 0.129 0.000 1.011 278 S CB -1.119 62.160 63.200 0.132 0.000 0.852 278 S HN 0.478 nan 8.310 nan 0.000 0.457 279 V N 1.863 121.913 119.914 0.227 0.000 2.555 279 V HA 0.384 4.504 4.120 0.000 0.000 0.286 279 V C 0.246 176.447 176.094 0.179 0.000 1.044 279 V CA -1.033 61.361 62.300 0.157 0.000 1.026 279 V CB -0.428 31.388 31.823 -0.010 0.000 0.981 279 V HN 0.413 nan 8.190 nan 0.000 0.480 280 N N 3.975 122.717 118.700 0.069 0.000 2.412 280 N HA 0.001 4.741 4.740 0.000 0.000 0.254 280 N C 1.099 176.494 175.510 -0.192 0.000 1.232 280 N CA 0.644 53.701 53.050 0.012 0.000 0.880 280 N CB 0.876 39.362 38.487 -0.002 0.000 1.076 280 N HN 0.912 nan 8.380 nan 0.000 0.458 281 K N 2.044 122.250 120.400 -0.324 0.000 2.116 281 K HA -0.048 4.272 4.320 0.000 0.000 0.203 281 K C 1.009 177.165 176.600 -0.741 0.000 1.052 281 K CA 0.991 56.720 56.287 -0.931 0.000 0.952 281 K CB -0.066 31.795 32.500 -1.066 0.000 0.729 281 K HN 0.411 nan 8.250 nan 0.000 0.446 282 E N 1.544 121.541 120.200 -0.338 0.000 2.085 282 E HA -0.183 4.167 4.350 0.000 0.000 0.194 282 E C 2.198 178.755 176.600 -0.071 0.000 0.994 282 E CA 1.711 58.041 56.400 -0.117 0.000 0.801 282 E CB -0.107 29.597 29.700 0.006 0.000 0.743 282 E HN 0.407 nan 8.360 nan 0.000 0.453 283 Q N -0.246 119.487 119.800 -0.112 0.000 2.084 283 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 283 Q C 2.290 178.212 176.000 -0.129 0.000 0.978 283 Q CA 1.034 56.799 55.803 -0.063 0.000 0.844 283 Q CB -0.132 28.589 28.738 -0.027 0.000 0.898 283 Q HN 0.291 nan 8.270 nan 0.000 0.426 284 L N -0.032 121.022 121.223 -0.282 0.000 2.046 284 L HA -0.213 4.127 4.340 0.000 0.000 0.208 284 L C 2.483 179.293 176.870 -0.101 0.000 1.077 284 L CA 1.047 55.732 54.840 -0.258 0.000 0.747 284 L CB -0.547 41.173 42.059 -0.565 0.000 0.896 284 L HN 0.232 nan 8.230 nan 0.000 0.432 285 A N -0.125 122.538 122.820 -0.262 0.000 1.877 285 A HA -0.214 4.106 4.320 0.000 0.000 0.216 285 A C 2.365 180.037 177.584 0.147 0.000 1.186 285 A CA 1.478 53.462 52.037 -0.089 0.000 0.620 285 A CB -0.514 18.281 19.000 -0.342 0.000 0.822 285 A HN 0.304 nan 8.150 nan 0.000 0.443 286 R N -0.645 119.988 120.500 0.222 0.000 2.152 286 R HA -0.075 4.265 4.340 0.000 0.000 0.232 286 R C 1.867 178.179 176.300 0.020 0.000 1.117 286 R CA 1.003 57.229 56.100 0.211 0.000 0.981 286 R CB -0.358 30.025 30.300 0.138 0.000 0.870 286 R HN 0.487 nan 8.270 nan 0.000 0.451 287 A N -0.048 122.576 122.820 -0.327 0.000 2.276 287 A HA 0.238 4.558 4.320 0.000 0.000 0.212 287 A C 1.206 178.545 177.584 -0.409 0.000 1.230 287 A CA 0.685 52.140 52.037 -0.970 0.000 0.844 287 A CB -0.098 18.396 19.000 -0.842 0.000 0.860 287 A HN 0.442 nan 8.150 nan 0.000 0.486 288 G N -1.967 106.812 108.800 -0.035 0.000 2.157 288 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 288 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 288 G C -0.112 174.738 174.900 -0.083 0.000 0.979 288 G CA 0.224 45.325 45.100 0.002 0.000 0.650 288 G HN 0.326 nan 8.290 nan 0.000 0.529 289 F N 0.231 120.263 119.950 0.137 0.000 2.399 289 F HA 0.773 5.300 4.527 0.000 0.000 0.328 289 F C 0.470 176.403 175.800 0.222 0.000 1.084 289 F CA -1.147 56.904 58.000 0.084 0.000 1.053 289 F CB 1.187 40.186 39.000 -0.001 0.000 1.209 289 F HN 0.304 nan 8.300 nan 0.000 0.502 290 Y N -0.421 120.027 120.300 0.246 0.000 2.544 290 Y HA 0.797 5.348 4.550 0.000 0.000 0.342 290 Y C -0.885 174.788 175.900 -0.377 0.000 1.062 290 Y CA -2.362 55.709 58.100 -0.047 0.000 1.023 290 Y CB 0.510 38.939 38.460 -0.050 0.000 1.308 290 Y HN 0.802 nan 8.280 nan 0.000 0.457 291 A N 3.692 125.964 122.820 -0.912 0.000 2.488 291 A HA 0.306 4.627 4.320 0.000 0.000 0.249 291 A C 0.676 178.105 177.584 -0.258 0.000 1.083 291 A CA -0.283 51.321 52.037 -0.722 0.000 0.768 291 A CB -0.270 18.171 19.000 -0.932 0.000 1.017 291 A HN 0.968 nan 8.150 nan 0.000 0.496 292 I N 1.686 122.136 120.570 -0.200 0.000 2.761 292 I HA 0.022 4.192 4.170 0.000 0.000 0.261 292 I C 1.804 177.903 176.117 -0.031 0.000 1.198 292 I CA 1.298 62.548 61.300 -0.085 0.000 1.482 292 I CB -0.173 37.773 38.000 -0.089 0.000 1.100 292 I HN 0.981 nan 8.210 nan 0.000 0.445 293 G N 1.145 109.924 108.800 -0.036 0.000 2.131 293 G HA2 -0.239 3.721 3.960 0.000 0.000 0.223 293 G HA3 -0.239 3.721 3.960 0.000 0.000 0.223 293 G C 0.065 174.975 174.900 0.016 0.000 0.990 293 G CA -0.403 44.700 45.100 0.005 0.000 0.671 293 G HN 0.460 nan 8.290 nan 0.000 0.521 294 Q N 0.155 119.956 119.800 0.001 0.000 2.394 294 Q HA 0.499 4.839 4.340 0.000 0.000 0.261 294 Q C 0.465 176.453 176.000 -0.021 0.000 1.023 294 Q CA -0.717 55.085 55.803 -0.002 0.000 0.720 294 Q CB 1.609 30.339 28.738 -0.013 0.000 1.241 294 Q HN 0.339 nan 8.270 nan 0.000 0.483 295 E N 1.035 121.234 120.200 -0.002 0.000 3.063 295 E HA -0.246 4.104 4.350 0.000 0.000 0.330 295 E C 0.097 176.466 176.600 -0.385 0.000 1.434 295 E CA 1.797 58.176 56.400 -0.034 0.000 1.556 295 E CB -0.841 28.840 29.700 -0.032 0.000 1.827 295 E HN 0.898 nan 8.360 nan 0.000 0.526 296 D N 1.570 121.650 120.400 -0.533 0.000 2.440 296 D HA 0.089 4.729 4.640 0.000 0.000 0.216 296 D C -0.216 176.078 176.300 -0.011 0.000 1.150 296 D CA -0.050 53.495 54.000 -0.758 0.000 0.832 296 D CB -0.101 40.145 40.800 -0.923 0.000 0.992 296 D HN 0.144 nan 8.370 nan 0.000 0.502 297 K N 1.100 121.489 120.400 -0.019 0.000 2.419 297 K HA 0.246 4.566 4.320 0.000 0.000 0.282 297 K C 0.347 176.938 176.600 -0.015 0.000 1.056 297 K CA -0.108 56.192 56.287 0.022 0.000 1.035 297 K CB 1.284 33.763 32.500 -0.034 0.000 0.921 297 K HN 0.100 nan 8.250 nan 0.000 0.472 298 V N 0.358 120.278 119.914 0.009 0.000 2.994 298 V HA 0.522 4.642 4.120 0.000 0.000 0.318 298 V C -0.543 175.462 176.094 -0.149 0.000 1.085 298 V CA -1.061 61.150 62.300 -0.147 0.000 0.998 298 V CB 1.750 33.480 31.823 -0.155 0.000 1.063 298 V HN 0.799 nan 8.190 nan 0.000 0.447 299 Q N 0.511 120.166 119.800 -0.241 0.000 2.309 299 Q HA 0.453 4.793 4.340 0.000 0.000 0.273 299 Q C -1.274 174.678 176.000 -0.081 0.000 1.040 299 Q CA -0.535 55.155 55.803 -0.188 0.000 0.834 299 Q CB 2.229 30.704 28.738 -0.438 0.000 1.345 299 Q HN 1.186 nan 8.270 nan 0.000 0.414 300 C N 5.238 124.593 119.300 0.092 0.000 2.576 300 C HA 0.233 4.693 4.460 0.000 0.000 0.401 300 C C 1.796 176.800 174.990 0.023 0.000 1.314 300 C CA -0.310 58.644 59.018 -0.107 0.000 1.855 300 C CB -1.257 26.302 27.740 -0.301 0.000 2.537 300 C HN 0.984 nan 8.230 nan 0.000 0.578 301 F N 4.040 124.061 119.950 0.119 0.000 2.202 301 F HA -0.086 4.441 4.527 0.000 0.000 0.301 301 F C 2.100 177.926 175.800 0.042 0.000 1.082 301 F CA 2.118 60.208 58.000 0.151 0.000 1.313 301 F CB -0.816 38.189 39.000 0.009 0.000 1.024 301 F HN 0.810 nan 8.300 nan 0.000 0.495 302 H N 0.907 119.197 119.070 -1.300 0.000 2.300 302 H HA -0.041 4.515 4.556 0.000 0.000 0.312 302 H C 2.520 177.641 175.328 -0.345 0.000 1.057 302 H CA 2.071 57.568 56.048 -0.919 0.000 1.380 302 H CB -0.585 28.481 29.762 -1.160 0.000 1.424 302 H HN 0.460 nan 8.280 nan 0.000 0.534 303 C N 0.047 119.339 119.300 -0.015 0.000 2.448 303 C HA 0.325 4.785 4.460 0.000 0.000 0.280 303 C C 1.978 176.916 174.990 -0.088 0.000 1.398 303 C CA 0.742 59.768 59.018 0.013 0.000 1.774 303 C CB -0.642 27.119 27.740 0.035 0.000 1.888 303 C HN 0.816 nan 8.230 nan 0.000 0.519 304 G N 0.205 108.933 108.800 -0.120 0.000 2.179 304 G HA2 0.009 3.969 3.960 0.000 0.000 0.260 304 G HA3 0.009 3.969 3.960 0.000 0.000 0.260 304 G C 0.462 175.231 174.900 -0.219 0.000 0.977 304 G CA 0.362 45.395 45.100 -0.111 0.000 0.641 304 G HN 1.297 nan 8.290 nan 0.000 0.533 305 G N 0.066 108.596 108.800 -0.451 0.000 2.442 305 G HA2 0.645 4.605 3.960 0.000 0.000 0.249 305 G HA3 0.645 4.605 3.960 0.000 0.000 0.249 305 G C 0.511 175.201 174.900 -0.351 0.000 1.263 305 G CA 0.584 45.125 45.100 -0.933 0.000 0.846 305 G HN 1.230 nan 8.290 nan 0.000 0.555 306 G N -0.217 108.523 108.800 -0.101 0.000 2.432 306 G HA2 0.589 4.549 3.960 0.000 0.000 0.331 306 G HA3 0.589 4.549 3.960 0.000 0.000 0.331 306 G C -1.374 173.560 174.900 0.057 0.000 1.170 306 G CA -0.538 44.572 45.100 0.017 0.000 0.943 306 G HN 0.499 nan 8.290 nan 0.000 0.483 307 L N 0.319 121.503 121.223 -0.065 0.000 2.422 307 L HA 0.873 5.213 4.340 0.000 0.000 0.264 307 L C 0.121 176.867 176.870 -0.208 0.000 0.984 307 L CA -1.146 53.527 54.840 -0.278 0.000 0.819 307 L CB 1.433 43.209 42.059 -0.471 0.000 1.330 307 L HN 0.865 nan 8.230 nan 0.000 0.410 308 A N 2.116 124.704 122.820 -0.387 0.000 2.566 308 A HA 0.715 5.035 4.320 0.000 0.000 0.292 308 A C -0.425 176.983 177.584 -0.294 0.000 1.112 308 A CA -0.523 51.390 52.037 -0.208 0.000 0.707 308 A CB 0.977 19.899 19.000 -0.131 0.000 1.302 308 A HN 0.865 nan 8.150 nan 0.000 0.409 309 N N -0.648 118.008 118.700 -0.074 0.000 2.726 309 N HA -0.160 4.580 4.740 0.000 0.000 0.253 309 N C -1.426 174.069 175.510 -0.025 0.000 1.059 309 N CA 0.654 53.686 53.050 -0.030 0.000 0.701 309 N CB -0.986 37.453 38.487 -0.080 0.000 0.899 309 N HN 0.616 nan 8.380 nan 0.000 0.548 310 W N 1.905 123.207 121.300 0.004 0.000 2.304 310 W HA 0.239 4.899 4.660 0.000 0.000 0.313 310 W C 0.998 177.558 176.519 0.068 0.000 1.323 310 W CA -0.250 57.122 57.345 0.044 0.000 1.223 310 W CB 0.429 29.932 29.460 0.070 0.000 1.237 310 W HN -0.011 nan 8.180 nan 0.000 0.535 311 K N 4.722 125.277 120.400 0.257 0.000 2.118 311 K HA 0.332 4.652 4.320 0.000 0.000 0.264 311 K C -2.211 174.514 176.600 0.209 0.000 1.000 311 K CA -1.803 54.595 56.287 0.184 0.000 0.929 311 K CB 0.130 32.703 32.500 0.121 0.000 1.021 311 K HN 0.026 nan 8.250 nan 0.000 0.463 312 P HA -0.047 nan 4.420 nan 0.000 0.265 312 P C -0.682 176.699 177.300 0.135 0.000 1.193 312 P CA 0.399 63.581 63.100 0.137 0.000 0.765 312 P CB 0.405 32.163 31.700 0.096 0.000 0.823 313 K N -0.924 119.558 120.400 0.137 0.000 3.547 313 K HA -0.197 4.123 4.320 0.000 0.000 0.309 313 K C -0.029 176.667 176.600 0.161 0.000 1.324 313 K CA 0.818 57.182 56.287 0.129 0.000 0.988 313 K CB -1.115 31.445 32.500 0.100 0.000 1.261 313 K HN 0.619 nan 8.250 nan 0.000 0.444 314 E N 1.433 121.763 120.200 0.216 0.000 2.383 314 E HA 0.024 4.375 4.350 0.000 0.000 0.264 314 E C -0.190 176.593 176.600 0.304 0.000 1.050 314 E CA -0.120 56.444 56.400 0.272 0.000 0.896 314 E CB 0.595 30.521 29.700 0.377 0.000 0.982 314 E HN 0.041 nan 8.360 nan 0.000 0.424 315 D N 3.166 123.754 120.400 0.313 0.000 2.359 315 D HA 0.146 4.786 4.640 0.000 0.000 0.230 315 D C -1.974 174.608 176.300 0.470 0.000 1.118 315 D CA -2.535 51.669 54.000 0.339 0.000 0.844 315 D CB 1.449 42.437 40.800 0.314 0.000 1.059 315 D HN 0.018 nan 8.370 nan 0.000 0.493 316 P HA -0.125 nan 4.420 nan 0.000 0.216 316 P C 1.131 178.822 177.300 0.651 0.000 1.154 316 P CA 1.345 64.759 63.100 0.523 0.000 0.865 316 P CB 0.084 31.883 31.700 0.165 0.000 0.789 317 W N 0.011 121.612 121.300 0.503 0.000 2.355 317 W HA -0.135 4.525 4.660 0.000 0.000 0.309 317 W C 2.662 179.483 176.519 0.504 0.000 1.206 317 W CA 0.615 58.244 57.345 0.473 0.000 1.284 317 W CB -0.414 29.212 29.460 0.277 0.000 1.145 317 W HN -0.024 nan 8.180 nan 0.000 0.502 318 E N 0.221 120.817 120.200 0.660 0.000 2.077 318 E HA -0.238 4.112 4.350 0.000 0.000 0.193 318 E C 1.946 178.727 176.600 0.302 0.000 0.989 318 E CA 1.301 57.932 56.400 0.386 0.000 0.800 318 E CB -0.209 29.636 29.700 0.243 0.000 0.746 318 E HN 0.275 nan 8.360 nan 0.000 0.452 319 Q N -0.433 119.603 119.800 0.393 0.000 2.167 319 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 319 Q C 2.070 178.392 176.000 0.537 0.000 0.970 319 Q CA 1.208 57.220 55.803 0.349 0.000 0.855 319 Q CB -0.509 28.406 28.738 0.295 0.000 0.911 319 Q HN 0.614 nan 8.270 nan 0.000 0.438 320 H N -0.135 119.304 119.070 0.615 0.000 2.326 320 H HA -0.033 4.523 4.556 0.000 0.000 0.301 320 H C 1.863 177.513 175.328 0.536 0.000 1.081 320 H CA 1.167 57.643 56.048 0.713 0.000 1.334 320 H CB 0.348 30.526 29.762 0.694 0.000 1.385 320 H HN 0.276 nan 8.280 nan 0.000 0.504 321 A N 0.782 123.961 122.820 0.599 0.000 1.969 321 A HA -0.136 4.185 4.320 0.000 0.000 0.218 321 A C 2.218 179.936 177.584 0.222 0.000 1.169 321 A CA 1.428 53.692 52.037 0.378 0.000 0.635 321 A CB -0.380 18.786 19.000 0.278 0.000 0.810 321 A HN 0.444 nan 8.150 nan 0.000 0.445 322 K N -1.343 119.057 120.400 -0.001 0.000 2.031 322 K HA -0.161 4.159 4.320 0.000 0.000 0.205 322 K C 1.758 178.214 176.600 -0.239 0.000 1.049 322 K CA 1.573 57.645 56.287 -0.357 0.000 0.939 322 K CB -0.262 31.850 32.500 -0.646 0.000 0.717 322 K HN 0.658 nan 8.250 nan 0.000 0.438 323 W N -0.673 120.596 121.300 -0.052 0.000 2.576 323 W HA 0.043 4.703 4.660 0.000 0.000 0.275 323 W C 0.358 176.605 176.519 -0.453 0.000 1.241 323 W CA -0.117 57.019 57.345 -0.349 0.000 1.328 323 W CB 0.290 29.334 29.460 -0.694 0.000 1.092 323 W HN -0.020 nan 8.180 nan 0.000 0.586 324 Y N 0.828 121.413 120.300 0.475 0.000 2.557 324 Y HA 0.238 4.788 4.550 0.000 0.000 0.352 324 Y C -1.496 174.589 175.900 0.309 0.000 0.918 324 Y CA -2.055 56.266 58.100 0.368 0.000 1.232 324 Y CB -0.067 38.635 38.460 0.402 0.000 1.235 324 Y HN -0.187 nan 8.280 nan 0.000 0.596 325 P HA -0.178 nan 4.420 nan 0.000 0.220 325 P C 1.472 178.880 177.300 0.180 0.000 1.144 325 P CA 1.530 64.772 63.100 0.236 0.000 0.800 325 P CB 0.266 32.022 31.700 0.094 0.000 0.772 326 G N -0.537 108.379 108.800 0.193 0.000 2.848 326 G HA2 -0.096 3.864 3.960 0.000 0.000 0.208 326 G HA3 -0.096 3.864 3.960 0.000 0.000 0.208 326 G C 0.509 175.493 174.900 0.140 0.000 1.152 326 G CA -0.177 45.009 45.100 0.144 0.000 0.789 326 G HN 0.430 nan 8.290 nan 0.000 0.531 327 C N 1.464 120.872 119.300 0.179 0.000 2.648 327 C HA 0.390 4.850 4.460 0.000 0.000 0.419 327 C C 1.773 176.768 174.990 0.007 0.000 1.352 327 C CA -0.688 58.401 59.018 0.118 0.000 1.816 327 C CB 0.501 28.364 27.740 0.204 0.000 2.598 327 C HN 0.308 nan 8.230 nan 0.000 0.598 328 K N 3.775 124.107 120.400 -0.112 0.000 2.296 328 K HA -0.068 4.252 4.320 0.000 0.000 0.200 328 K C 1.311 177.759 176.600 -0.253 0.000 1.048 328 K CA 1.256 57.433 56.287 -0.184 0.000 0.966 328 K CB -0.484 31.907 32.500 -0.180 0.000 0.754 328 K HN 0.960 nan 8.250 nan 0.000 0.466 329 Y N 1.414 121.411 120.300 -0.504 0.000 2.220 329 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 329 Y C 2.033 177.893 175.900 -0.067 0.000 1.129 329 Y CA 0.745 58.677 58.100 -0.281 0.000 1.161 329 Y CB -0.340 37.961 38.460 -0.264 0.000 0.997 329 Y HN -0.057 nan 8.280 nan 0.000 0.522 330 L N 0.210 121.364 121.223 -0.115 0.000 1.989 330 L HA -0.194 4.146 4.340 0.000 0.000 0.211 330 L C 2.326 179.088 176.870 -0.180 0.000 1.071 330 L CA 2.086 56.854 54.840 -0.121 0.000 0.749 330 L CB -1.382 40.648 42.059 -0.048 0.000 0.890 330 L HN 0.404 nan 8.230 nan 0.000 0.431 331 L N -0.106 121.059 121.223 -0.097 0.000 2.012 331 L HA -0.241 4.099 4.340 0.000 0.000 0.210 331 L C 2.374 179.148 176.870 -0.160 0.000 1.073 331 L CA 2.038 56.829 54.840 -0.082 0.000 0.748 331 L CB -0.893 41.155 42.059 -0.019 0.000 0.891 331 L HN 0.476 nan 8.230 nan 0.000 0.431 332 E N -0.821 119.277 120.200 -0.170 0.000 2.110 332 E HA -0.183 4.167 4.350 0.000 0.000 0.193 332 E C 1.858 178.324 176.600 -0.222 0.000 0.988 332 E CA 1.264 57.569 56.400 -0.158 0.000 0.804 332 E CB -0.054 29.594 29.700 -0.086 0.000 0.745 332 E HN 0.554 nan 8.360 nan 0.000 0.458 333 E N 0.148 120.137 120.200 -0.352 0.000 2.340 333 E HA 0.007 4.357 4.350 0.000 0.000 0.194 333 E C 1.543 177.825 176.600 -0.529 0.000 0.996 333 E CA 0.556 56.703 56.400 -0.422 0.000 0.869 333 E CB 0.324 29.714 29.700 -0.517 0.000 0.835 333 E HN 0.165 nan 8.360 nan 0.000 0.493 334 K N -0.230 119.853 120.400 -0.527 0.000 2.367 334 K HA 0.243 4.563 4.320 0.000 0.000 0.198 334 K C 0.905 177.368 176.600 -0.228 0.000 1.132 334 K CA 0.747 56.718 56.287 -0.526 0.000 0.941 334 K CB 1.214 33.303 32.500 -0.684 0.000 1.052 334 K HN 0.116 nan 8.250 nan 0.000 0.507 335 G N 1.324 110.030 108.800 -0.157 0.000 2.712 335 G HA2 -0.234 3.727 3.960 0.000 0.000 0.686 335 G HA3 -0.234 3.727 3.960 0.000 0.000 0.686 335 G C 0.090 175.005 174.900 0.025 0.000 1.321 335 G CA -0.110 44.921 45.100 -0.115 0.000 0.813 335 G HN 0.406 nan 8.290 nan 0.000 0.599 336 H N 0.041 119.107 119.070 -0.006 0.000 2.460 336 H HA -0.099 4.457 4.556 0.000 0.000 0.297 336 H C 2.385 177.721 175.328 0.014 0.000 1.103 336 H CA 1.670 57.721 56.048 0.006 0.000 1.292 336 H CB 0.388 30.147 29.762 -0.005 0.000 1.376 336 H HN 0.662 nan 8.280 nan 0.000 0.531 337 E N 0.349 120.630 120.200 0.134 0.000 2.017 337 E HA -0.225 4.125 4.350 0.000 0.000 0.193 337 E C 1.899 178.546 176.600 0.079 0.000 0.997 337 E CA 1.002 57.452 56.400 0.083 0.000 0.804 337 E CB -0.140 29.591 29.700 0.053 0.000 0.757 337 E HN 0.444 nan 8.360 nan 0.000 0.448 338 Y N 1.231 121.511 120.300 -0.034 0.000 2.151 338 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 338 Y C 1.941 177.835 175.900 -0.009 0.000 1.166 338 Y CA 1.888 59.956 58.100 -0.053 0.000 1.163 338 Y CB -0.214 38.169 38.460 -0.128 0.000 0.974 338 Y HN 0.071 nan 8.280 nan 0.000 0.511 339 I N 0.156 120.760 120.570 0.057 0.000 2.226 339 I HA -0.344 3.826 4.170 0.000 0.000 0.245 339 I C 2.148 178.291 176.117 0.043 0.000 1.100 339 I CA 1.389 62.717 61.300 0.047 0.000 1.374 339 I CB -0.531 37.562 38.000 0.156 0.000 1.057 339 I HN 0.314 nan 8.210 nan 0.000 0.413 340 N N 1.010 119.727 118.700 0.029 0.000 2.120 340 N HA -0.178 4.562 4.740 0.000 0.000 0.188 340 N C 1.619 177.118 175.510 -0.017 0.000 1.024 340 N CA 1.441 54.501 53.050 0.018 0.000 0.852 340 N CB -0.552 37.937 38.487 0.004 0.000 1.003 340 N HN 0.347 nan 8.380 nan 0.000 0.424 341 N N 0.991 119.642 118.700 -0.082 0.000 2.018 341 N HA -0.070 4.670 4.740 0.000 0.000 0.196 341 N C 1.628 177.027 175.510 -0.186 0.000 1.043 341 N CA 0.887 53.860 53.050 -0.128 0.000 0.856 341 N CB -0.147 38.243 38.487 -0.162 0.000 1.042 341 N HN 0.110 nan 8.380 nan 0.000 0.423 342 I N 0.357 120.736 120.570 -0.319 0.000 2.530 342 I HA -0.228 3.942 4.170 0.000 0.000 0.257 342 I C 0.904 176.790 176.117 -0.385 0.000 1.179 342 I CA 1.502 62.573 61.300 -0.382 0.000 1.440 342 I CB -1.059 36.643 38.000 -0.496 0.000 1.087 342 I HN 0.398 nan 8.210 nan 0.000 0.440 343 H N 0.714 119.690 119.070 -0.157 0.000 2.505 343 H HA 0.339 4.895 4.556 0.000 0.000 0.289 343 H C 0.938 176.205 175.328 -0.102 0.000 1.052 343 H CA -0.379 55.592 56.048 -0.127 0.000 1.156 343 H CB 0.269 29.965 29.762 -0.110 0.000 1.507 343 H HN 0.148 nan 8.280 nan 0.000 0.548 344 L N 0.000 121.205 121.223 -0.030 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 344 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502