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_E DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL TRS 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 0.000 175.597 175.510 0.146 0.000 1.280 255 N CA 0.000 53.138 53.050 0.147 0.000 0.885 255 N CB 0.000 38.539 38.487 0.086 0.000 1.341 256 L N 3.137 124.417 121.223 0.096 0.000 2.464 256 L HA 0.562 4.902 4.340 0.000 0.000 0.266 256 L C -2.427 174.285 176.870 -0.263 0.000 0.965 256 L CA -1.498 53.318 54.840 -0.039 0.000 0.833 256 L CB 2.445 44.495 42.059 -0.015 0.000 1.296 256 L HN -0.009 nan 8.230 nan 0.000 0.405 257 P HA 0.124 nan 4.420 nan 0.000 0.268 257 P C -0.010 177.147 177.300 -0.239 0.000 1.205 257 P CA -0.374 62.328 63.100 -0.665 0.000 0.771 257 P CB 1.525 32.987 31.700 -0.397 0.000 0.858 258 R N 2.499 122.892 120.500 -0.178 0.000 2.075 258 R HA -0.050 4.290 4.340 0.000 0.000 0.232 258 R C 1.042 177.340 176.300 -0.003 0.000 1.126 258 R CA 1.400 57.468 56.100 -0.054 0.000 0.963 258 R CB -0.277 30.010 30.300 -0.022 0.000 0.858 258 R HN 0.603 nan 8.270 nan 0.000 0.435 259 N N -0.209 118.516 118.700 0.042 0.000 2.804 259 N HA 0.173 4.913 4.740 0.000 0.000 0.251 259 N C -2.123 173.422 175.510 0.058 0.000 1.250 259 N CA -1.531 51.547 53.050 0.047 0.000 0.820 259 N CB 1.305 39.834 38.487 0.070 0.000 1.156 259 N HN -0.063 nan 8.380 nan 0.000 0.512 260 P HA -0.180 nan 4.420 nan 0.000 0.219 260 P C 1.181 178.446 177.300 -0.058 0.000 1.146 260 P CA 1.143 64.249 63.100 0.010 0.000 0.808 260 P CB 0.186 31.881 31.700 -0.009 0.000 0.779 261 S N -1.881 113.765 115.700 -0.090 0.000 2.515 261 S HA 0.006 4.476 4.470 0.000 0.000 0.231 261 S C 1.547 176.021 174.600 -0.209 0.000 0.987 261 S CA 0.588 58.707 58.200 -0.135 0.000 0.936 261 S CB -0.762 62.359 63.200 -0.131 0.000 0.766 261 S HN -0.036 nan 8.310 nan 0.000 0.528 262 M N 1.646 121.098 119.600 -0.248 0.000 2.560 262 M HA 0.266 4.746 4.480 0.000 0.000 0.297 262 M C 0.940 176.906 176.300 -0.558 0.000 1.201 262 M CA 0.155 55.240 55.300 -0.358 0.000 0.973 262 M CB -0.577 31.729 32.600 -0.489 0.000 1.401 262 M HN 0.248 nan 8.290 nan 0.000 0.497 263 T N 0.201 114.431 114.554 -0.540 0.000 2.867 263 T HA 0.010 4.360 4.350 0.000 0.000 0.268 263 T C 1.140 175.439 174.700 -0.668 0.000 1.057 263 T CA 0.999 62.574 62.100 -0.875 0.000 1.136 263 T CB -0.009 68.667 68.868 -0.321 0.000 0.874 263 T HN 0.564 nan 8.240 nan 0.000 0.466 264 G N -0.733 107.847 108.800 -0.367 0.000 2.420 264 G HA2 0.371 4.331 3.960 0.000 0.000 0.284 264 G HA3 0.371 4.331 3.960 0.000 0.000 0.284 264 G C 0.258 175.074 174.900 -0.140 0.000 1.177 264 G CA -0.581 44.402 45.100 -0.194 0.000 0.841 264 G HN 0.202 nan 8.290 nan 0.000 0.527 265 Y N 1.433 121.646 120.300 -0.145 0.000 2.097 265 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 265 Y C 2.579 178.441 175.900 -0.062 0.000 1.152 265 Y CA 2.587 60.634 58.100 -0.088 0.000 1.136 265 Y CB -0.017 38.419 38.460 -0.039 0.000 0.975 265 Y HN 0.607 nan 8.280 nan 0.000 0.498 266 E N 0.333 120.447 120.200 -0.143 0.000 2.077 266 E HA -0.157 4.193 4.350 0.000 0.000 0.193 266 E C 2.388 178.873 176.600 -0.192 0.000 0.989 266 E CA 1.412 57.684 56.400 -0.212 0.000 0.800 266 E CB -0.684 28.979 29.700 -0.061 0.000 0.746 266 E HN 0.556 nan 8.360 nan 0.000 0.452 267 A N 0.876 123.602 122.820 -0.157 0.000 1.940 267 A HA -0.223 4.097 4.320 0.000 0.000 0.219 267 A C 2.022 179.506 177.584 -0.167 0.000 1.176 267 A CA 1.613 53.555 52.037 -0.158 0.000 0.631 267 A CB -0.324 18.569 19.000 -0.178 0.000 0.814 267 A HN 0.092 nan 8.150 nan 0.000 0.446 268 R N -1.027 119.373 120.500 -0.167 0.000 2.075 268 R HA 0.131 4.471 4.340 0.000 0.000 0.226 268 R C 2.168 178.493 176.300 0.042 0.000 1.114 268 R CA 0.905 56.976 56.100 -0.049 0.000 0.972 268 R CB -0.503 29.811 30.300 0.023 0.000 0.869 268 R HN 0.496 nan 8.270 nan 0.000 0.437 269 L N 1.191 122.324 121.223 -0.150 0.000 2.042 269 L HA -0.193 4.147 4.340 0.000 0.000 0.210 269 L C 2.383 179.286 176.870 0.056 0.000 1.076 269 L CA 1.447 56.212 54.840 -0.124 0.000 0.749 269 L CB -0.237 41.528 42.059 -0.490 0.000 0.893 269 L HN 0.258 nan 8.230 nan 0.000 0.432 270 I N -0.107 120.442 120.570 -0.035 0.000 2.454 270 I HA -0.314 3.856 4.170 0.000 0.000 0.254 270 I C 2.334 178.457 176.117 0.010 0.000 1.156 270 I CA 1.673 62.967 61.300 -0.010 0.000 1.433 270 I CB 0.021 37.995 38.000 -0.043 0.000 1.082 270 I HN 0.460 nan 8.210 nan 0.000 0.432 271 T N -2.057 112.476 114.554 -0.034 0.000 3.007 271 T HA -0.138 4.212 4.350 0.000 0.000 0.270 271 T C 1.012 175.601 174.700 -0.185 0.000 1.107 271 T CA 0.748 62.769 62.100 -0.131 0.000 1.118 271 T CB -0.714 68.026 68.868 -0.213 0.000 0.889 271 T HN 0.297 nan 8.240 nan 0.000 0.506 272 F N 1.942 121.873 119.950 -0.032 0.000 2.777 272 F HA 0.506 5.033 4.527 0.000 0.000 0.291 272 F C 2.128 177.994 175.800 0.111 0.000 1.187 272 F CA -0.957 57.055 58.000 0.020 0.000 1.406 272 F CB -0.734 38.133 39.000 -0.223 0.000 0.982 272 F HN 0.216 nan 8.300 nan 0.000 0.509 273 G N 0.249 109.165 108.800 0.193 0.000 2.855 273 G HA2 -0.383 3.577 3.960 0.000 0.000 0.227 273 G HA3 -0.383 3.577 3.960 0.000 0.000 0.227 273 G C 1.378 176.384 174.900 0.176 0.000 1.245 273 G CA 1.620 46.808 45.100 0.146 0.000 0.781 273 G HN 0.339 nan 8.290 nan 0.000 0.666 274 T N 0.402 115.064 114.554 0.181 0.000 3.213 274 T HA 0.256 4.606 4.350 0.000 0.000 0.240 274 T C -0.161 174.663 174.700 0.206 0.000 1.033 274 T CA -0.710 61.479 62.100 0.149 0.000 1.087 274 T CB -0.637 68.275 68.868 0.072 0.000 1.119 274 T HN 0.340 nan 8.240 nan 0.000 0.571 275 W N 4.582 125.949 121.300 0.111 0.000 2.655 275 W HA 0.157 4.817 4.660 0.000 0.000 0.333 275 W C 0.757 177.303 176.519 0.046 0.000 1.382 275 W CA -0.422 57.023 57.345 0.166 0.000 1.398 275 W CB 0.277 29.901 29.460 0.272 0.000 1.481 275 W HN 0.578 nan 8.180 nan 0.000 0.526 276 M N 4.549 123.921 119.600 -0.380 0.000 2.382 276 M HA 0.135 4.615 4.480 0.000 0.000 0.247 276 M C -0.441 175.514 176.300 -0.575 0.000 1.104 276 M CA 0.008 55.054 55.300 -0.423 0.000 1.030 276 M CB -0.243 32.085 32.600 -0.452 0.000 1.424 276 M HN 0.088 nan 8.290 nan 0.000 0.486 277 Y N 2.252 122.122 120.300 -0.716 0.000 2.335 277 Y HA 0.074 4.624 4.550 0.000 0.000 0.348 277 Y C 2.114 177.926 175.900 -0.146 0.000 1.280 277 Y CA 0.410 58.204 58.100 -0.510 0.000 1.504 277 Y CB 0.331 38.313 38.460 -0.797 0.000 1.366 277 Y HN 0.258 nan 8.280 nan 0.000 0.621 278 S N -1.157 114.637 115.700 0.156 0.000 2.442 278 S HA -0.036 4.434 4.470 0.000 0.000 0.236 278 S C 0.401 175.124 174.600 0.206 0.000 1.007 278 S CA 0.394 58.690 58.200 0.161 0.000 0.965 278 S CB -0.621 62.671 63.200 0.154 0.000 0.773 278 S HN 0.282 nan 8.310 nan 0.000 0.504 279 V N 3.588 123.677 119.914 0.291 0.000 2.439 279 V HA 0.253 4.373 4.120 0.000 0.000 0.282 279 V C 0.518 176.721 176.094 0.183 0.000 1.039 279 V CA -1.135 61.276 62.300 0.186 0.000 0.913 279 V CB 1.178 33.012 31.823 0.018 0.000 0.983 279 V HN 0.497 nan 8.190 nan 0.000 0.460 280 N N 4.465 123.184 118.700 0.031 0.000 2.411 280 N HA -0.019 4.721 4.740 0.000 0.000 0.261 280 N C 1.330 176.645 175.510 -0.326 0.000 1.248 280 N CA -0.015 53.003 53.050 -0.053 0.000 0.885 280 N CB 0.808 39.271 38.487 -0.040 0.000 1.062 280 N HN 0.852 nan 8.380 nan 0.000 0.471 281 K N 3.157 123.265 120.400 -0.486 0.000 2.147 281 K HA -0.160 4.160 4.320 0.000 0.000 0.205 281 K C 0.929 177.005 176.600 -0.873 0.000 1.049 281 K CA 1.267 56.876 56.287 -1.130 0.000 0.936 281 K CB 0.046 31.933 32.500 -1.022 0.000 0.722 281 K HN 0.448 nan 8.250 nan 0.000 0.446 282 E N 1.483 121.443 120.200 -0.399 0.000 2.072 282 E HA -0.137 4.213 4.350 0.000 0.000 0.191 282 E C 2.172 178.703 176.600 -0.115 0.000 0.985 282 E CA 1.435 57.739 56.400 -0.160 0.000 0.801 282 E CB -0.043 29.656 29.700 -0.002 0.000 0.750 282 E HN 0.400 nan 8.360 nan 0.000 0.452 283 Q N -0.080 119.620 119.800 -0.166 0.000 2.124 283 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 283 Q C 2.241 178.111 176.000 -0.217 0.000 0.977 283 Q CA 0.919 56.648 55.803 -0.124 0.000 0.850 283 Q CB -0.097 28.594 28.738 -0.079 0.000 0.901 283 Q HN 0.292 nan 8.270 nan 0.000 0.429 284 L N 0.036 121.023 121.223 -0.394 0.000 2.017 284 L HA -0.202 4.138 4.340 0.000 0.000 0.208 284 L C 2.522 179.304 176.870 -0.147 0.000 1.073 284 L CA 1.107 55.728 54.840 -0.365 0.000 0.745 284 L CB -0.590 40.988 42.059 -0.802 0.000 0.894 284 L HN 0.219 nan 8.230 nan 0.000 0.432 285 A N -0.060 122.586 122.820 -0.290 0.000 1.902 285 A HA -0.206 4.114 4.320 0.000 0.000 0.217 285 A C 2.367 180.032 177.584 0.136 0.000 1.181 285 A CA 1.475 53.491 52.037 -0.036 0.000 0.623 285 A CB -0.499 18.364 19.000 -0.228 0.000 0.818 285 A HN 0.322 nan 8.150 nan 0.000 0.443 286 R N -0.562 120.038 120.500 0.168 0.000 2.096 286 R HA -0.075 4.265 4.340 0.000 0.000 0.235 286 R C 2.054 178.298 176.300 -0.092 0.000 1.127 286 R CA 1.127 57.317 56.100 0.149 0.000 0.968 286 R CB -0.443 29.913 30.300 0.092 0.000 0.861 286 R HN 0.479 nan 8.270 nan 0.000 0.440 287 A N 0.177 122.706 122.820 -0.485 0.000 2.252 287 A HA 0.186 4.506 4.320 0.000 0.000 0.207 287 A C 1.342 178.635 177.584 -0.485 0.000 1.194 287 A CA 0.842 52.185 52.037 -1.156 0.000 0.809 287 A CB -0.278 18.233 19.000 -0.815 0.000 0.814 287 A HN 0.499 nan 8.150 nan 0.000 0.482 288 G N -2.245 106.497 108.800 -0.096 0.000 2.176 288 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 288 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 288 G C -0.068 174.790 174.900 -0.069 0.000 0.979 288 G CA 0.179 45.263 45.100 -0.027 0.000 0.641 288 G HN 0.331 nan 8.290 nan 0.000 0.530 289 F N 0.540 120.561 119.950 0.118 0.000 2.377 289 F HA 0.727 5.254 4.527 0.000 0.000 0.328 289 F C 0.550 176.482 175.800 0.220 0.000 1.094 289 F CA -1.031 57.015 58.000 0.077 0.000 1.093 289 F CB 0.943 39.943 39.000 0.001 0.000 1.214 289 F HN 0.295 nan 8.300 nan 0.000 0.518 290 Y N -0.194 120.241 120.300 0.224 0.000 2.492 290 Y HA 0.828 5.378 4.550 0.000 0.000 0.346 290 Y C -0.827 174.854 175.900 -0.364 0.000 0.997 290 Y CA -2.246 55.790 58.100 -0.106 0.000 1.025 290 Y CB 0.545 38.958 38.460 -0.078 0.000 1.263 290 Y HN 0.777 nan 8.280 nan 0.000 0.454 291 A N 3.661 125.995 122.820 -0.809 0.000 2.388 291 A HA 0.459 4.779 4.320 0.000 0.000 0.257 291 A C 0.724 178.212 177.584 -0.162 0.000 1.095 291 A CA -0.284 51.421 52.037 -0.553 0.000 0.791 291 A CB -0.281 18.309 19.000 -0.683 0.000 1.029 291 A HN 1.142 nan 8.150 nan 0.000 0.489 292 I N 0.012 120.528 120.570 -0.089 0.000 3.875 292 I HA 0.460 4.630 4.170 0.000 0.000 0.329 292 I C 0.981 177.108 176.117 0.016 0.000 1.295 292 I CA 0.347 61.648 61.300 0.002 0.000 1.129 292 I CB -0.142 37.846 38.000 -0.020 0.000 1.008 292 I HN 0.917 nan 8.210 nan 0.000 0.413 293 G N 1.703 110.513 108.800 0.017 0.000 2.147 293 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 293 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 293 G C -0.096 174.829 174.900 0.043 0.000 1.005 293 G CA 0.036 45.160 45.100 0.039 0.000 0.713 293 G HN 0.651 nan 8.290 nan 0.000 0.515 294 Q N -0.160 119.664 119.800 0.041 0.000 2.490 294 Q HA 0.496 4.836 4.340 0.000 0.000 0.255 294 Q C 0.435 176.450 176.000 0.025 0.000 0.997 294 Q CA -0.525 55.295 55.803 0.028 0.000 0.709 294 Q CB 1.495 30.238 28.738 0.007 0.000 1.255 294 Q HN 0.424 nan 8.270 nan 0.000 0.486 295 E N 0.672 120.903 120.200 0.051 0.000 3.333 295 E HA -0.281 4.069 4.350 0.000 0.000 0.342 295 E C 0.026 176.539 176.600 -0.146 0.000 1.501 295 E CA 1.990 58.414 56.400 0.040 0.000 1.770 295 E CB -0.575 29.114 29.700 -0.019 0.000 1.817 295 E HN 0.855 nan 8.360 nan 0.000 0.485 296 D N 1.195 121.297 120.400 -0.498 0.000 2.395 296 D HA 0.100 4.740 4.640 0.000 0.000 0.226 296 D C -0.551 175.798 176.300 0.082 0.000 1.146 296 D CA -0.007 53.627 54.000 -0.609 0.000 0.830 296 D CB -0.239 39.834 40.800 -1.211 0.000 0.958 296 D HN 0.202 nan 8.370 nan 0.000 0.501 297 K N 0.453 120.876 120.400 0.039 0.000 2.368 297 K HA 0.348 4.668 4.320 0.000 0.000 0.282 297 K C 0.145 176.769 176.600 0.040 0.000 1.035 297 K CA -0.423 55.889 56.287 0.042 0.000 0.973 297 K CB 1.794 34.283 32.500 -0.019 0.000 0.957 297 K HN 0.122 nan 8.250 nan 0.000 0.474 298 V N -0.282 119.641 119.914 0.015 0.000 3.040 298 V HA 0.510 4.630 4.120 0.000 0.000 0.312 298 V C -1.128 174.872 176.094 -0.156 0.000 1.115 298 V CA -1.012 61.220 62.300 -0.113 0.000 0.998 298 V CB 2.070 33.851 31.823 -0.070 0.000 1.042 298 V HN 0.753 nan 8.190 nan 0.000 0.433 299 Q N 0.898 120.503 119.800 -0.326 0.000 2.389 299 Q HA 0.510 4.850 4.340 0.000 0.000 0.277 299 Q C -1.249 174.650 176.000 -0.168 0.000 1.082 299 Q CA -0.517 55.122 55.803 -0.273 0.000 0.810 299 Q CB 2.521 30.992 28.738 -0.445 0.000 1.374 299 Q HN 1.097 nan 8.270 nan 0.000 0.422 300 C N 2.966 122.261 119.300 -0.008 0.000 2.585 300 C HA 0.257 4.717 4.460 0.000 0.000 0.406 300 C C 1.743 176.762 174.990 0.050 0.000 1.312 300 C CA -0.405 58.550 59.018 -0.105 0.000 1.924 300 C CB -1.006 26.586 27.740 -0.248 0.000 2.578 300 C HN 0.991 nan 8.230 nan 0.000 0.580 301 F N 3.521 123.552 119.950 0.135 0.000 2.269 301 F HA -0.026 4.501 4.527 0.000 0.000 0.301 301 F C 2.065 177.894 175.800 0.050 0.000 1.082 301 F CA 1.874 59.983 58.000 0.181 0.000 1.360 301 F CB -0.798 38.218 39.000 0.026 0.000 1.041 301 F HN 0.806 nan 8.300 nan 0.000 0.512 302 H N 0.884 119.288 119.070 -1.111 0.000 2.316 302 H HA -0.023 4.533 4.556 0.000 0.000 0.314 302 H C 2.362 177.507 175.328 -0.305 0.000 1.057 302 H CA 2.041 57.584 56.048 -0.842 0.000 1.402 302 H CB -0.469 28.681 29.762 -1.020 0.000 1.443 302 H HN 0.442 nan 8.280 nan 0.000 0.559 303 C N -0.032 119.275 119.300 0.012 0.000 2.539 303 C HA 0.404 4.864 4.460 0.000 0.000 0.268 303 C C 1.887 176.837 174.990 -0.066 0.000 1.395 303 C CA 0.601 59.636 59.018 0.029 0.000 1.757 303 C CB -0.512 27.260 27.740 0.054 0.000 1.851 303 C HN 0.800 nan 8.230 nan 0.000 0.545 304 G N 0.398 109.142 108.800 -0.094 0.000 2.184 304 G HA2 -0.026 3.934 3.960 0.000 0.000 0.264 304 G HA3 -0.026 3.934 3.960 0.000 0.000 0.264 304 G C 0.491 175.267 174.900 -0.205 0.000 0.975 304 G CA 0.340 45.384 45.100 -0.093 0.000 0.642 304 G HN 1.325 nan 8.290 nan 0.000 0.536 305 G N 0.336 108.881 108.800 -0.425 0.000 2.365 305 G HA2 0.614 4.574 3.960 0.000 0.000 0.249 305 G HA3 0.614 4.574 3.960 0.000 0.000 0.249 305 G C 0.591 175.251 174.900 -0.399 0.000 1.288 305 G CA 0.681 45.224 45.100 -0.928 0.000 0.887 305 G HN 1.209 nan 8.290 nan 0.000 0.524 306 G N 0.177 108.886 108.800 -0.151 0.000 2.389 306 G HA2 0.573 4.533 3.960 0.000 0.000 0.328 306 G HA3 0.573 4.533 3.960 0.000 0.000 0.328 306 G C -1.209 173.706 174.900 0.026 0.000 1.133 306 G CA -0.480 44.601 45.100 -0.032 0.000 0.891 306 G HN 0.527 nan 8.290 nan 0.000 0.485 307 L N 0.542 121.714 121.223 -0.084 0.000 2.422 307 L HA 0.868 5.208 4.340 0.000 0.000 0.264 307 L C 0.091 176.806 176.870 -0.259 0.000 0.984 307 L CA -0.842 53.835 54.840 -0.271 0.000 0.819 307 L CB 1.755 43.580 42.059 -0.389 0.000 1.330 307 L HN 0.895 nan 8.230 nan 0.000 0.410 308 A N 2.115 124.672 122.820 -0.439 0.000 2.593 308 A HA 0.703 5.023 4.320 0.000 0.000 0.290 308 A C -0.492 176.839 177.584 -0.422 0.000 1.126 308 A CA -0.354 51.496 52.037 -0.311 0.000 0.695 308 A CB 0.980 19.871 19.000 -0.182 0.000 1.290 308 A HN 0.845 nan 8.150 nan 0.000 0.414 309 N N -0.900 117.660 118.700 -0.233 0.000 2.780 309 N HA -0.161 4.579 4.740 0.000 0.000 0.247 309 N C -1.158 174.253 175.510 -0.165 0.000 1.076 309 N CA 0.674 53.624 53.050 -0.167 0.000 0.688 309 N CB -1.160 37.224 38.487 -0.172 0.000 0.957 309 N HN 0.628 nan 8.380 nan 0.000 0.551 310 W N 1.269 122.532 121.300 -0.061 0.000 2.181 310 W HA 0.220 4.880 4.660 0.000 0.000 0.335 310 W C 0.901 177.444 176.519 0.041 0.000 1.310 310 W CA 0.087 57.438 57.345 0.011 0.000 1.226 310 W CB 0.474 29.973 29.460 0.065 0.000 1.155 310 W HN -0.112 nan 8.180 nan 0.000 0.565 311 K N 3.652 124.220 120.400 0.280 0.000 2.267 311 K HA 0.456 4.776 4.320 0.000 0.000 0.246 311 K C -2.397 174.336 176.600 0.222 0.000 0.954 311 K CA -2.552 53.852 56.287 0.196 0.000 0.824 311 K CB 0.658 33.230 32.500 0.121 0.000 1.167 311 K HN 0.020 nan 8.250 nan 0.000 0.431 312 P HA -0.058 nan 4.420 nan 0.000 0.266 312 P C 0.174 177.561 177.300 0.145 0.000 1.186 312 P CA 0.549 63.737 63.100 0.147 0.000 0.767 312 P CB 0.392 32.155 31.700 0.105 0.000 0.820 313 K N -0.593 119.890 120.400 0.139 0.000 3.547 313 K HA -0.231 4.089 4.320 0.000 0.000 0.309 313 K C -0.319 176.379 176.600 0.163 0.000 1.324 313 K CA 0.938 57.302 56.287 0.129 0.000 0.988 313 K CB -0.812 31.749 32.500 0.102 0.000 1.261 313 K HN 0.573 nan 8.250 nan 0.000 0.444 314 E N 1.406 121.738 120.200 0.220 0.000 2.373 314 E HA 0.003 4.353 4.350 0.000 0.000 0.267 314 E C -0.294 176.483 176.600 0.296 0.000 1.032 314 E CA -0.078 56.493 56.400 0.284 0.000 0.889 314 E CB 0.724 30.674 29.700 0.416 0.000 0.984 314 E HN 0.149 nan 8.360 nan 0.000 0.425 315 D N 3.840 124.424 120.400 0.306 0.000 2.373 315 D HA 0.148 4.788 4.640 0.000 0.000 0.227 315 D C -2.006 174.550 176.300 0.427 0.000 1.091 315 D CA -2.566 51.622 54.000 0.313 0.000 0.840 315 D CB 1.504 42.483 40.800 0.298 0.000 1.060 315 D HN 0.013 nan 8.370 nan 0.000 0.502 316 P HA -0.112 nan 4.420 nan 0.000 0.216 316 P C 1.081 178.741 177.300 0.600 0.000 1.150 316 P CA 1.308 64.664 63.100 0.428 0.000 0.843 316 P CB 0.079 31.826 31.700 0.079 0.000 0.787 317 W N -0.070 121.500 121.300 0.450 0.000 2.381 317 W HA -0.114 4.546 4.660 0.000 0.000 0.301 317 W C 2.619 179.438 176.519 0.499 0.000 1.205 317 W CA 0.483 58.082 57.345 0.424 0.000 1.285 317 W CB -0.381 29.209 29.460 0.217 0.000 1.133 317 W HN -0.033 nan 8.180 nan 0.000 0.521 318 E N 0.320 120.924 120.200 0.673 0.000 2.077 318 E HA -0.226 4.124 4.350 0.000 0.000 0.193 318 E C 1.914 178.720 176.600 0.344 0.000 0.989 318 E CA 1.318 57.971 56.400 0.421 0.000 0.800 318 E CB -0.180 29.684 29.700 0.274 0.000 0.746 318 E HN 0.290 nan 8.360 nan 0.000 0.452 319 Q N -0.475 119.596 119.800 0.452 0.000 2.119 319 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 319 Q C 2.118 178.490 176.000 0.621 0.000 0.972 319 Q CA 1.136 57.202 55.803 0.437 0.000 0.847 319 Q CB -0.495 28.508 28.738 0.442 0.000 0.903 319 Q HN 0.616 nan 8.270 nan 0.000 0.433 320 H N 0.047 119.527 119.070 0.684 0.000 2.321 320 H HA -0.073 4.483 4.556 0.000 0.000 0.300 320 H C 1.894 177.560 175.328 0.564 0.000 1.087 320 H CA 1.208 57.714 56.048 0.763 0.000 1.319 320 H CB 0.349 30.518 29.762 0.678 0.000 1.379 320 H HN 0.280 nan 8.280 nan 0.000 0.501 321 A N 0.845 124.031 122.820 0.611 0.000 1.930 321 A HA -0.148 4.172 4.320 0.000 0.000 0.217 321 A C 2.237 179.979 177.584 0.264 0.000 1.175 321 A CA 1.500 53.779 52.037 0.403 0.000 0.627 321 A CB -0.425 18.780 19.000 0.342 0.000 0.815 321 A HN 0.456 nan 8.150 nan 0.000 0.443 322 K N -1.266 119.146 120.400 0.019 0.000 2.001 322 K HA -0.187 4.133 4.320 0.000 0.000 0.208 322 K C 1.827 178.286 176.600 -0.235 0.000 1.048 322 K CA 1.765 57.841 56.287 -0.351 0.000 0.932 322 K CB -0.311 31.802 32.500 -0.645 0.000 0.715 322 K HN 0.647 nan 8.250 nan 0.000 0.437 323 W N -0.648 120.647 121.300 -0.008 0.000 2.494 323 W HA 0.012 4.672 4.660 0.000 0.000 0.286 323 W C 0.330 176.560 176.519 -0.481 0.000 1.218 323 W CA -0.046 57.106 57.345 -0.322 0.000 1.313 323 W CB 0.232 29.342 29.460 -0.582 0.000 1.105 323 W HN 0.008 nan 8.180 nan 0.000 0.561 324 Y N 0.688 121.276 120.300 0.480 0.000 2.495 324 Y HA 0.246 4.796 4.550 0.000 0.000 0.362 324 Y C -1.574 174.506 175.900 0.301 0.000 0.956 324 Y CA -2.141 56.186 58.100 0.378 0.000 1.127 324 Y CB 0.137 38.859 38.460 0.436 0.000 1.173 324 Y HN -0.193 nan 8.280 nan 0.000 0.639 325 P HA -0.135 nan 4.420 nan 0.000 0.225 325 P C 1.417 178.799 177.300 0.136 0.000 1.148 325 P CA 1.374 64.591 63.100 0.195 0.000 0.779 325 P CB 0.347 32.053 31.700 0.011 0.000 0.780 326 G N -0.513 108.384 108.800 0.162 0.000 2.813 326 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 326 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 326 G C 0.456 175.426 174.900 0.117 0.000 1.150 326 G CA -0.187 44.985 45.100 0.119 0.000 0.785 326 G HN 0.398 nan 8.290 nan 0.000 0.535 327 C N 1.890 121.283 119.300 0.155 0.000 2.633 327 C HA 0.276 4.736 4.460 0.000 0.000 0.415 327 C C 1.915 176.883 174.990 -0.036 0.000 1.393 327 C CA -0.553 58.517 59.018 0.086 0.000 1.700 327 C CB 0.247 28.069 27.740 0.137 0.000 2.541 327 C HN 0.345 nan 8.230 nan 0.000 0.603 328 K N 4.002 124.316 120.400 -0.144 0.000 2.217 328 K HA -0.107 4.213 4.320 0.000 0.000 0.202 328 K C 1.423 177.826 176.600 -0.330 0.000 1.051 328 K CA 1.437 57.585 56.287 -0.232 0.000 0.952 328 K CB -0.490 31.875 32.500 -0.225 0.000 0.736 328 K HN 0.965 nan 8.250 nan 0.000 0.453 329 Y N 1.629 121.554 120.300 -0.625 0.000 2.220 329 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 329 Y C 2.081 177.918 175.900 -0.105 0.000 1.129 329 Y CA 0.877 58.771 58.100 -0.343 0.000 1.161 329 Y CB -0.362 37.928 38.460 -0.283 0.000 0.997 329 Y HN -0.042 nan 8.280 nan 0.000 0.522 330 L N 0.035 121.147 121.223 -0.185 0.000 2.012 330 L HA -0.156 4.184 4.340 0.000 0.000 0.210 330 L C 2.258 179.011 176.870 -0.195 0.000 1.073 330 L CA 1.947 56.675 54.840 -0.187 0.000 0.748 330 L CB -1.252 40.717 42.059 -0.149 0.000 0.891 330 L HN 0.399 nan 8.230 nan 0.000 0.431 331 L N 0.466 121.620 121.223 -0.116 0.000 1.989 331 L HA -0.225 4.115 4.340 0.000 0.000 0.211 331 L C 2.584 179.372 176.870 -0.138 0.000 1.071 331 L CA 2.399 57.199 54.840 -0.067 0.000 0.749 331 L CB -1.136 40.921 42.059 -0.004 0.000 0.890 331 L HN 0.668 nan 8.230 nan 0.000 0.431 332 E N -1.543 118.562 120.200 -0.159 0.000 2.110 332 E HA -0.222 4.128 4.350 0.000 0.000 0.193 332 E C 1.669 178.141 176.600 -0.214 0.000 0.988 332 E CA 1.335 57.646 56.400 -0.148 0.000 0.804 332 E CB -0.458 29.195 29.700 -0.077 0.000 0.745 332 E HN 0.542 nan 8.360 nan 0.000 0.458 333 E N 0.789 120.779 120.200 -0.350 0.000 2.086 333 E HA -0.019 4.331 4.350 0.000 0.000 0.190 333 E C 1.933 178.226 176.600 -0.512 0.000 0.975 333 E CA 0.818 56.961 56.400 -0.428 0.000 0.813 333 E CB 0.093 29.446 29.700 -0.578 0.000 0.768 333 E HN 0.200 nan 8.360 nan 0.000 0.457 334 K N -0.229 119.825 120.400 -0.578 0.000 2.276 334 K HA 0.209 4.529 4.320 0.000 0.000 0.198 334 K C 1.012 177.453 176.600 -0.264 0.000 1.052 334 K CA 0.788 56.712 56.287 -0.605 0.000 0.984 334 K CB 0.411 32.385 32.500 -0.877 0.000 0.836 334 K HN 0.174 nan 8.250 nan 0.000 0.490 335 G N 0.957 109.666 108.800 -0.152 0.000 2.712 335 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 335 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 335 G C 0.261 175.220 174.900 0.098 0.000 1.321 335 G CA -0.024 45.042 45.100 -0.058 0.000 0.813 335 G HN 0.349 nan 8.290 nan 0.000 0.599 336 H N 0.127 119.191 119.070 -0.010 0.000 2.289 336 H HA -0.171 4.385 4.556 0.000 0.000 0.296 336 H C 2.459 177.798 175.328 0.019 0.000 1.091 336 H CA 1.811 57.862 56.048 0.005 0.000 1.274 336 H CB 0.235 29.992 29.762 -0.008 0.000 1.364 336 H HN 0.712 nan 8.280 nan 0.000 0.490 337 E N 0.444 120.738 120.200 0.156 0.000 2.070 337 E HA -0.279 4.071 4.350 0.000 0.000 0.197 337 E C 2.064 178.708 176.600 0.073 0.000 1.004 337 E CA 1.461 57.912 56.400 0.085 0.000 0.805 337 E CB -0.235 29.499 29.700 0.057 0.000 0.744 337 E HN 0.510 nan 8.360 nan 0.000 0.451 338 Y N 1.021 121.308 120.300 -0.022 0.000 2.145 338 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 338 Y C 2.015 177.911 175.900 -0.006 0.000 1.145 338 Y CA 2.024 60.098 58.100 -0.044 0.000 1.148 338 Y CB -0.193 38.200 38.460 -0.111 0.000 0.981 338 Y HN 0.041 nan 8.280 nan 0.000 0.507 339 I N 0.375 121.003 120.570 0.096 0.000 2.226 339 I HA -0.353 3.817 4.170 0.000 0.000 0.245 339 I C 2.066 178.211 176.117 0.047 0.000 1.100 339 I CA 1.439 62.782 61.300 0.072 0.000 1.374 339 I CB -0.591 37.498 38.000 0.149 0.000 1.057 339 I HN 0.322 nan 8.210 nan 0.000 0.413 340 N N 1.177 119.886 118.700 0.014 0.000 2.120 340 N HA -0.158 4.582 4.740 0.000 0.000 0.188 340 N C 1.577 177.068 175.510 -0.031 0.000 1.024 340 N CA 1.262 54.312 53.050 -0.001 0.000 0.852 340 N CB -0.539 37.935 38.487 -0.021 0.000 1.003 340 N HN 0.405 nan 8.380 nan 0.000 0.424 341 N N 1.379 120.022 118.700 -0.095 0.000 2.166 341 N HA -0.075 4.666 4.740 0.000 0.000 0.186 341 N C 1.763 177.157 175.510 -0.192 0.000 1.019 341 N CA 0.513 53.483 53.050 -0.132 0.000 0.856 341 N CB -0.255 38.142 38.487 -0.150 0.000 0.993 341 N HN 0.219 nan 8.380 nan 0.000 0.426 342 I N 1.099 121.485 120.570 -0.306 0.000 2.208 342 I HA -0.226 3.944 4.170 0.000 0.000 0.245 342 I C 1.464 177.351 176.117 -0.382 0.000 1.097 342 I CA 1.414 62.485 61.300 -0.383 0.000 1.363 342 I CB -1.088 36.622 38.000 -0.484 0.000 1.051 342 I HN 0.278 nan 8.210 nan 0.000 0.413 343 H N 0.768 119.744 119.070 -0.157 0.000 2.526 343 H HA 0.239 4.795 4.556 0.000 0.000 0.274 343 H C 1.417 176.681 175.328 -0.107 0.000 0.999 343 H CA -0.032 55.938 56.048 -0.130 0.000 1.157 343 H CB 0.496 30.188 29.762 -0.116 0.000 1.407 343 H HN 0.276 nan 8.280 nan 0.000 0.568 344 L N 0.448 121.649 121.223 -0.036 0.000 4.914 344 L HA -0.228 4.112 4.340 0.000 0.000 0.443 344 L C 0.573 177.431 176.870 -0.018 0.000 1.095 344 L CA 1.104 55.921 54.840 -0.039 0.000 0.975 344 L CB -2.285 39.748 42.059 -0.044 0.000 1.914 344 L HN 0.333 nan 8.230 nan 0.000 0.837 345 T N -1.115 113.440 114.554 0.003 0.000 3.058 345 T HA 0.526 4.876 4.350 0.000 0.000 0.249 345 T C 0.376 175.061 174.700 -0.024 0.000 0.949 345 T CA 0.765 62.856 62.100 -0.015 0.000 1.204 345 T CB 0.515 69.367 68.868 -0.028 0.000 0.963 345 T HN 0.712 nan 8.240 nan 0.000 0.634 346 R N 1.593 122.079 120.500 -0.024 0.000 3.304 346 R HA 0.804 5.144 4.340 0.000 0.000 0.262 346 R C 0.213 176.501 176.300 -0.019 0.000 0.972 346 R CA -0.336 55.752 56.100 -0.021 0.000 0.829 346 R CB -0.245 30.042 30.300 -0.020 0.000 1.583 346 R HN 0.986 nan 8.270 nan 0.000 0.422 347 S N 0.000 115.691 115.700 -0.015 0.000 2.498 347 S HA 0.000 4.470 4.470 0.000 0.000 0.327 347 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 347 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517