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 1z0k_1_B DATA FIRST_RESID 441 DATA SEQUENCE EGWLPLSGGQ GQSEDSDPLL QQIHNITSFI RQAKAAGRMD EVRTLQENLR DATA SEQUENCE QLQDEYDQQQ 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 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.635 176.600 0.059 0.000 1.382 441 E CA 0.000 56.421 56.400 0.034 0.000 0.976 441 E CB 0.000 29.718 29.700 0.031 0.000 0.812 442 G N 2.092 110.928 108.800 0.060 0.000 2.683 442 G HA2 0.331 4.291 3.960 0.000 0.000 0.260 442 G HA3 0.331 4.291 3.960 0.000 0.000 0.260 442 G C -1.059 173.941 174.900 0.165 0.000 1.238 442 G CA -0.226 44.930 45.100 0.093 0.000 0.934 442 G HN 0.411 nan 8.290 nan 0.000 0.534 443 W N 0.083 121.357 121.300 -0.043 0.000 2.883 443 W HA 0.618 5.278 4.660 0.000 0.000 0.335 443 W C -1.791 174.677 176.519 -0.085 0.000 1.083 443 W CA -1.167 56.145 57.345 -0.054 0.000 1.233 443 W CB 1.896 31.328 29.460 -0.047 0.000 1.412 443 W HN 0.405 nan 8.180 nan 0.000 0.490 444 L N 9.485 130.195 121.223 -0.856 0.000 2.568 444 L HA 0.509 4.849 4.340 0.000 0.000 0.262 444 L C -2.331 173.913 176.870 -1.043 0.000 0.980 444 L CA -1.909 52.420 54.840 -0.851 0.000 0.882 444 L CB 1.024 42.833 42.059 -0.417 0.000 1.198 444 L HN 0.289 nan 8.230 nan 0.000 0.425 445 P HA 0.222 nan 4.420 nan 0.000 0.275 445 P C -0.492 176.534 177.300 -0.457 0.000 1.227 445 P CA -0.317 62.238 63.100 -0.909 0.000 0.781 445 P CB 0.898 32.036 31.700 -0.936 0.000 0.906 446 L N 1.308 122.433 121.223 -0.163 0.000 2.455 446 L HA 0.052 4.393 4.340 0.000 0.000 0.272 446 L C 1.208 178.160 176.870 0.136 0.000 1.174 446 L CA -0.013 54.809 54.840 -0.032 0.000 0.869 446 L CB -0.249 41.812 42.059 0.004 0.000 1.130 446 L HN 0.377 nan 8.230 nan 0.000 0.474 447 S N 2.790 118.571 115.700 0.136 0.000 2.962 447 S HA 0.140 4.610 4.470 0.000 0.000 0.320 447 S C 1.083 175.762 174.600 0.133 0.000 1.186 447 S CA 0.211 58.553 58.200 0.237 0.000 1.180 447 S CB -0.626 62.658 63.200 0.140 0.000 1.491 447 S HN 0.969 nan 8.310 nan 0.000 0.556 448 G N 3.978 112.853 108.800 0.124 0.000 2.266 448 G HA2 -0.196 3.764 3.960 0.000 0.000 0.269 448 G HA3 -0.196 3.764 3.960 0.000 0.000 0.269 448 G C 0.546 175.466 174.900 0.033 0.000 0.863 448 G CA -0.025 45.098 45.100 0.038 0.000 1.268 448 G HN 0.977 nan 8.290 nan 0.000 0.426 449 G N -0.713 108.113 108.800 0.042 0.000 2.257 449 G HA2 0.504 4.464 3.960 0.000 0.000 0.235 449 G HA3 0.504 4.464 3.960 0.000 0.000 0.235 449 G C 0.991 175.899 174.900 0.014 0.000 1.225 449 G CA 1.099 46.215 45.100 0.027 0.000 0.878 449 G HN 2.296 nan 8.290 nan 0.000 0.505 450 Q N -0.267 119.539 119.800 0.011 0.000 2.388 450 Q HA -0.001 4.339 4.340 0.000 0.000 0.346 450 Q C 1.238 177.238 176.000 0.000 0.000 1.319 450 Q CA 2.504 58.310 55.803 0.005 0.000 1.023 450 Q CB -1.798 26.942 28.738 0.004 0.000 1.247 450 Q HN 2.298 nan 8.270 nan 0.000 0.411 451 G N -1.887 106.912 108.800 -0.001 0.000 3.247 451 G HA2 0.830 4.790 3.960 0.000 0.000 0.163 451 G HA3 0.830 4.790 3.960 0.000 0.000 0.163 451 G C 0.506 175.400 174.900 -0.011 0.000 1.206 451 G CA 0.888 45.981 45.100 -0.011 0.000 0.918 451 G HN 1.600 nan 8.290 nan 0.000 0.625 452 Q N -0.649 119.140 119.800 -0.019 0.000 2.500 452 Q HA 0.583 4.923 4.340 0.000 0.000 0.215 452 Q C 0.815 176.817 176.000 0.003 0.000 1.062 452 Q CA 0.261 56.057 55.803 -0.013 0.000 0.996 452 Q CB -0.393 28.329 28.738 -0.027 0.000 1.239 452 Q HN 0.758 nan 8.270 nan 0.000 0.578 453 S N 0.111 115.816 115.700 0.008 0.000 2.617 453 S HA 0.253 4.723 4.470 0.000 0.000 0.259 453 S C 0.263 174.879 174.600 0.027 0.000 1.301 453 S CA -0.285 57.924 58.200 0.015 0.000 0.984 453 S CB 0.481 63.689 63.200 0.013 0.000 0.954 453 S HN 0.767 nan 8.310 nan 0.000 0.572 454 E N 1.183 121.397 120.200 0.024 0.000 2.414 454 E HA -0.075 4.275 4.350 0.000 0.000 0.263 454 E C -0.364 176.256 176.600 0.033 0.000 1.000 454 E CA -0.150 56.266 56.400 0.027 0.000 0.914 454 E CB 0.396 30.105 29.700 0.016 0.000 0.948 454 E HN 0.491 nan 8.360 nan 0.000 0.444 455 D N 2.247 122.671 120.400 0.040 0.000 2.399 455 D HA -0.071 4.569 4.640 0.000 0.000 0.241 455 D C 1.042 177.350 176.300 0.014 0.000 1.133 455 D CA 0.378 54.400 54.000 0.036 0.000 0.890 455 D CB 1.086 41.885 40.800 -0.002 0.000 1.201 455 D HN 0.562 nan 8.370 nan 0.000 0.432 456 S N 2.216 117.928 115.700 0.020 0.000 2.423 456 S HA -0.154 4.316 4.470 0.000 0.000 0.231 456 S C 0.619 175.228 174.600 0.015 0.000 1.014 456 S CA 0.453 58.663 58.200 0.017 0.000 0.965 456 S CB 0.220 63.433 63.200 0.021 0.000 0.785 456 S HN 0.510 nan 8.310 nan 0.000 0.495 457 D N 2.459 122.867 120.400 0.012 0.000 2.317 457 D HA 0.294 4.934 4.640 0.000 0.000 0.234 457 D C -1.715 174.577 176.300 -0.014 0.000 1.112 457 D CA -2.277 51.736 54.000 0.021 0.000 0.840 457 D CB 2.044 42.885 40.800 0.068 0.000 1.078 457 D HN 0.070 nan 8.370 nan 0.000 0.486 458 P HA -0.126 nan 4.420 nan 0.000 0.219 458 P C 1.574 178.855 177.300 -0.033 0.000 1.150 458 P CA 0.188 63.277 63.100 -0.017 0.000 0.814 458 P CB 0.628 32.327 31.700 -0.002 0.000 0.787 459 L N -0.771 120.452 121.223 -0.001 0.000 2.072 459 L HA -0.026 4.314 4.340 0.000 0.000 0.205 459 L C 2.312 179.122 176.870 -0.100 0.000 1.079 459 L CA 1.490 56.333 54.840 0.005 0.000 0.752 459 L CB -1.749 40.380 42.059 0.117 0.000 0.906 459 L HN -0.173 nan 8.230 nan 0.000 0.436 460 L N -0.500 120.625 121.223 -0.163 0.000 2.083 460 L HA -0.200 4.140 4.340 0.000 0.000 0.209 460 L C 2.597 179.062 176.870 -0.675 0.000 1.083 460 L CA 1.711 56.291 54.840 -0.434 0.000 0.752 460 L CB -0.965 40.861 42.059 -0.389 0.000 0.899 460 L HN 0.450 nan 8.230 nan 0.000 0.433 461 Q N -0.731 118.831 119.800 -0.397 0.000 2.061 461 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 461 Q C 2.272 178.146 176.000 -0.211 0.000 0.984 461 Q CA 2.048 57.685 55.803 -0.276 0.000 0.846 461 Q CB -0.335 28.341 28.738 -0.104 0.000 0.902 461 Q HN 0.455 nan 8.270 nan 0.000 0.421 462 Q N -0.146 119.557 119.800 -0.161 0.000 2.124 462 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 462 Q C 1.923 177.831 176.000 -0.154 0.000 0.977 462 Q CA 1.665 57.396 55.803 -0.121 0.000 0.850 462 Q CB -0.329 28.372 28.738 -0.062 0.000 0.901 462 Q HN 0.610 nan 8.270 nan 0.000 0.429 463 I N -0.498 119.961 120.570 -0.186 0.000 2.226 463 I HA -0.330 3.840 4.170 0.000 0.000 0.245 463 I C 1.974 178.034 176.117 -0.095 0.000 1.100 463 I CA 1.558 62.764 61.300 -0.156 0.000 1.374 463 I CB -0.363 37.522 38.000 -0.191 0.000 1.057 463 I HN 0.392 nan 8.210 nan 0.000 0.413 464 H N 0.312 119.292 119.070 -0.149 0.000 2.352 464 H HA -0.158 4.398 4.556 0.000 0.000 0.299 464 H C 2.063 177.245 175.328 -0.243 0.000 1.097 464 H CA 1.210 57.164 56.048 -0.157 0.000 1.311 464 H CB -0.091 29.599 29.762 -0.121 0.000 1.377 464 H HN 0.356 nan 8.280 nan 0.000 0.504 465 N N 0.735 119.311 118.700 -0.206 0.000 2.058 465 N HA -0.134 4.606 4.740 0.000 0.000 0.191 465 N C 1.880 176.794 175.510 -0.993 0.000 1.037 465 N CA 0.934 53.634 53.050 -0.583 0.000 0.848 465 N CB -0.184 38.000 38.487 -0.506 0.000 1.021 465 N HN 0.269 nan 8.380 nan 0.000 0.422 466 I N 1.215 121.450 120.570 -0.558 0.000 2.226 466 I HA -0.156 4.015 4.170 0.000 0.000 0.245 466 I C 1.964 177.992 176.117 -0.149 0.000 1.100 466 I CA 1.130 62.241 61.300 -0.315 0.000 1.374 466 I CB -1.643 36.311 38.000 -0.077 0.000 1.057 466 I HN 0.110 nan 8.210 nan 0.000 0.413 467 T N 0.274 114.755 114.554 -0.121 0.000 2.720 467 T HA -0.185 4.165 4.350 0.000 0.000 0.268 467 T C 2.176 176.864 174.700 -0.021 0.000 1.037 467 T CA 2.001 64.077 62.100 -0.040 0.000 1.144 467 T CB -0.230 68.624 68.868 -0.023 0.000 0.864 467 T HN 0.328 nan 8.240 nan 0.000 0.444 468 S N 0.325 115.971 115.700 -0.090 0.000 2.368 468 S HA -0.086 4.384 4.470 0.000 0.000 0.225 468 S C 1.740 176.452 174.600 0.187 0.000 1.030 468 S CA 0.962 59.160 58.200 -0.003 0.000 0.999 468 S CB -0.496 62.672 63.200 -0.054 0.000 0.844 468 S HN 0.377 nan 8.310 nan 0.000 0.459 469 F N 1.755 121.761 119.950 0.093 0.000 2.171 469 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 469 F C 2.165 178.113 175.800 0.248 0.000 1.090 469 F CA 0.036 58.137 58.000 0.168 0.000 1.293 469 F CB -1.208 37.880 39.000 0.147 0.000 1.013 469 F HN 0.237 nan 8.300 nan 0.000 0.486 470 I N -0.216 120.545 120.570 0.319 0.000 2.226 470 I HA -0.301 3.869 4.170 0.000 0.000 0.245 470 I C 2.747 178.955 176.117 0.152 0.000 1.100 470 I CA 1.318 62.736 61.300 0.197 0.000 1.374 470 I CB -0.452 37.615 38.000 0.112 0.000 1.057 470 I HN 0.048 nan 8.210 nan 0.000 0.413 471 R N 1.016 121.600 120.500 0.139 0.000 2.091 471 R HA -0.236 4.104 4.340 0.000 0.000 0.238 471 R C 2.241 178.625 176.300 0.141 0.000 1.136 471 R CA 1.836 58.001 56.100 0.108 0.000 0.959 471 R CB -0.135 30.215 30.300 0.083 0.000 0.856 471 R HN 0.462 nan 8.270 nan 0.000 0.437 472 Q N -0.526 119.415 119.800 0.235 0.000 2.123 472 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 472 Q C 2.163 178.336 176.000 0.288 0.000 0.966 472 Q CA 1.306 57.292 55.803 0.305 0.000 0.845 472 Q CB -0.028 28.960 28.738 0.415 0.000 0.907 472 Q HN 0.427 nan 8.270 nan 0.000 0.439 473 A N 1.666 124.628 122.820 0.238 0.000 1.902 473 A HA -0.208 4.113 4.320 0.000 0.000 0.217 473 A C 1.941 179.436 177.584 -0.149 0.000 1.181 473 A CA 1.421 53.334 52.037 -0.207 0.000 0.623 473 A CB -0.293 18.555 19.000 -0.252 0.000 0.818 473 A HN 0.151 nan 8.150 nan 0.000 0.443 474 K N -0.403 119.978 120.400 -0.032 0.000 2.032 474 K HA -0.122 4.198 4.320 0.000 0.000 0.209 474 K C 2.273 178.858 176.600 -0.026 0.000 1.048 474 K CA 1.265 57.534 56.287 -0.029 0.000 0.927 474 K CB -0.335 32.168 32.500 0.005 0.000 0.712 474 K HN 0.446 nan 8.250 nan 0.000 0.441 475 A N 1.012 123.838 122.820 0.010 0.000 1.972 475 A HA -0.066 4.254 4.320 0.000 0.000 0.219 475 A C 2.120 179.704 177.584 0.000 0.000 1.169 475 A CA 1.748 53.797 52.037 0.019 0.000 0.635 475 A CB -0.395 18.639 19.000 0.056 0.000 0.810 475 A HN 0.345 nan 8.150 nan 0.000 0.446 476 A N -1.681 121.121 122.820 -0.031 0.000 2.251 476 A HA 0.426 4.746 4.320 0.000 0.000 0.209 476 A C 1.714 179.221 177.584 -0.127 0.000 1.187 476 A CA 1.061 53.053 52.037 -0.075 0.000 0.823 476 A CB -0.957 17.969 19.000 -0.124 0.000 0.846 476 A HN 1.824 nan 8.150 nan 0.000 0.486 477 G N -0.091 108.640 108.800 -0.116 0.000 2.198 477 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 477 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 477 G C 0.271 175.078 174.900 -0.155 0.000 1.025 477 G CA 0.369 45.404 45.100 -0.109 0.000 0.769 477 G HN 0.601 nan 8.290 nan 0.000 0.507 478 R N -0.080 120.271 120.500 -0.248 0.000 3.235 478 R HA 0.331 4.671 4.340 0.000 0.000 0.232 478 R C 1.628 177.789 176.300 -0.231 0.000 1.475 478 R CA -0.740 55.178 56.100 -0.305 0.000 1.405 478 R CB 0.136 30.086 30.300 -0.583 0.000 1.266 478 R HN 0.169 nan 8.270 nan 0.000 0.650 479 M N 0.681 120.195 119.600 -0.143 0.000 2.213 479 M HA -0.133 4.347 4.480 0.000 0.000 0.263 479 M C 0.857 177.109 176.300 -0.081 0.000 1.062 479 M CA 1.523 56.766 55.300 -0.096 0.000 1.105 479 M CB -0.376 32.185 32.600 -0.065 0.000 1.385 479 M HN 0.326 nan 8.290 nan 0.000 0.417 480 D N 0.411 120.759 120.400 -0.087 0.000 2.104 480 D HA -0.156 4.484 4.640 0.000 0.000 0.194 480 D C 1.975 178.242 176.300 -0.056 0.000 0.994 480 D CA 1.300 55.264 54.000 -0.060 0.000 0.830 480 D CB -0.061 40.707 40.800 -0.054 0.000 0.959 480 D HN 0.313 nan 8.370 nan 0.000 0.452 481 E N -0.099 120.035 120.200 -0.110 0.000 2.072 481 E HA -0.074 4.276 4.350 0.000 0.000 0.191 481 E C 2.298 178.876 176.600 -0.036 0.000 0.985 481 E CA 0.215 56.563 56.400 -0.086 0.000 0.801 481 E CB -0.195 29.339 29.700 -0.277 0.000 0.750 481 E HN 0.056 nan 8.360 nan 0.000 0.452 482 V N 0.851 120.717 119.914 -0.081 0.000 2.282 482 V HA -0.324 3.796 4.120 0.000 0.000 0.249 482 V C 2.268 178.367 176.094 0.008 0.000 1.057 482 V CA 2.111 64.397 62.300 -0.023 0.000 1.032 482 V CB -0.427 31.370 31.823 -0.043 0.000 0.645 482 V HN 0.197 nan 8.190 nan 0.000 0.447 483 R N -0.512 119.984 120.500 -0.006 0.000 2.081 483 R HA -0.136 4.204 4.340 0.000 0.000 0.235 483 R C 2.484 178.798 176.300 0.024 0.000 1.131 483 R CA 1.955 58.059 56.100 0.007 0.000 0.960 483 R CB -0.647 29.651 30.300 -0.003 0.000 0.856 483 R HN 0.535 nan 8.270 nan 0.000 0.436 484 T N 1.456 116.029 114.554 0.030 0.000 2.684 484 T HA -0.119 4.232 4.350 0.000 0.000 0.267 484 T C 1.815 176.559 174.700 0.074 0.000 1.036 484 T CA 1.160 63.290 62.100 0.050 0.000 1.148 484 T CB -0.119 68.785 68.868 0.059 0.000 0.863 484 T HN 0.133 nan 8.240 nan 0.000 0.436 485 L N 0.404 121.686 121.223 0.098 0.000 2.156 485 L HA -0.033 4.307 4.340 0.000 0.000 0.208 485 L C 2.858 179.782 176.870 0.090 0.000 1.095 485 L CA 1.111 56.030 54.840 0.132 0.000 0.770 485 L CB -0.463 41.718 42.059 0.204 0.000 0.914 485 L HN 0.256 nan 8.230 nan 0.000 0.439 486 Q N -0.348 119.491 119.800 0.065 0.000 2.119 486 Q HA -0.245 4.095 4.340 0.000 0.000 0.201 486 Q C 2.083 178.105 176.000 0.038 0.000 0.972 486 Q CA 1.446 57.275 55.803 0.044 0.000 0.847 486 Q CB 0.047 28.804 28.738 0.031 0.000 0.903 486 Q HN 0.311 nan 8.270 nan 0.000 0.433 487 E N 1.181 121.404 120.200 0.038 0.000 2.077 487 E HA -0.203 4.147 4.350 0.000 0.000 0.193 487 E C 1.510 178.133 176.600 0.038 0.000 0.989 487 E CA 1.403 57.823 56.400 0.034 0.000 0.800 487 E CB -0.271 29.448 29.700 0.031 0.000 0.746 487 E HN 0.299 nan 8.360 nan 0.000 0.452 488 N N -0.357 118.373 118.700 0.050 0.000 2.120 488 N HA -0.171 4.569 4.740 0.000 0.000 0.188 488 N C 1.978 177.512 175.510 0.041 0.000 1.024 488 N CA 1.255 54.336 53.050 0.052 0.000 0.852 488 N CB -0.146 38.385 38.487 0.074 0.000 1.003 488 N HN 0.251 nan 8.380 nan 0.000 0.424 489 L N 2.236 123.483 121.223 0.039 0.000 2.042 489 L HA -0.147 4.193 4.340 0.000 0.000 0.210 489 L C 2.591 179.472 176.870 0.019 0.000 1.076 489 L CA 1.548 56.401 54.840 0.022 0.000 0.749 489 L CB -0.736 41.336 42.059 0.021 0.000 0.893 489 L HN 0.118 nan 8.230 nan 0.000 0.432 490 R N -0.941 119.574 120.500 0.024 0.000 2.083 490 R HA -0.216 4.124 4.340 0.000 0.000 0.237 490 R C 2.303 178.619 176.300 0.027 0.000 1.137 490 R CA 2.162 58.275 56.100 0.023 0.000 0.951 490 R CB -0.250 30.063 30.300 0.022 0.000 0.851 490 R HN 0.581 nan 8.270 nan 0.000 0.434 491 Q N 0.073 119.890 119.800 0.028 0.000 2.119 491 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 491 Q C 2.283 178.304 176.000 0.034 0.000 0.972 491 Q CA 1.463 57.284 55.803 0.029 0.000 0.847 491 Q CB -0.059 28.696 28.738 0.028 0.000 0.903 491 Q HN 0.392 nan 8.270 nan 0.000 0.433 492 L N 0.447 121.689 121.223 0.032 0.000 2.046 492 L HA -0.237 4.103 4.340 0.000 0.000 0.208 492 L C 2.440 179.346 176.870 0.060 0.000 1.077 492 L CA 1.333 56.194 54.840 0.036 0.000 0.747 492 L CB -0.410 41.656 42.059 0.012 0.000 0.896 492 L HN 0.291 nan 8.230 nan 0.000 0.432 493 Q N -0.391 119.436 119.800 0.045 0.000 2.119 493 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 493 Q C 1.790 177.851 176.000 0.102 0.000 0.972 493 Q CA 1.266 57.108 55.803 0.064 0.000 0.847 493 Q CB -0.071 28.682 28.738 0.026 0.000 0.903 493 Q HN 0.454 nan 8.270 nan 0.000 0.433 494 D N 0.998 121.438 120.400 0.066 0.000 2.097 494 D HA -0.156 4.484 4.640 0.000 0.000 0.195 494 D C 1.622 177.955 176.300 0.055 0.000 0.989 494 D CA 1.199 55.231 54.000 0.054 0.000 0.827 494 D CB -0.012 40.809 40.800 0.035 0.000 0.966 494 D HN 0.299 nan 8.370 nan 0.000 0.456 495 E N -0.617 119.617 120.200 0.057 0.000 2.110 495 E HA -0.196 4.154 4.350 0.000 0.000 0.193 495 E C 1.959 178.587 176.600 0.047 0.000 0.988 495 E CA 0.578 57.003 56.400 0.041 0.000 0.804 495 E CB -0.186 29.537 29.700 0.039 0.000 0.745 495 E HN 0.376 nan 8.360 nan 0.000 0.458 496 Y N 2.170 122.461 120.300 -0.015 0.000 2.145 496 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 496 Y C 1.700 177.592 175.900 -0.013 0.000 1.145 496 Y CA 1.862 59.950 58.100 -0.019 0.000 1.148 496 Y CB -0.026 38.418 38.460 -0.026 0.000 0.981 496 Y HN -0.041 nan 8.280 nan 0.000 0.507 497 D N -0.016 120.439 120.400 0.092 0.000 2.104 497 D HA -0.256 4.384 4.640 0.000 0.000 0.194 497 D C 2.461 178.716 176.300 -0.075 0.000 0.994 497 D CA 2.085 56.094 54.000 0.016 0.000 0.830 497 D CB -0.832 40.009 40.800 0.069 0.000 0.959 497 D HN 0.621 nan 8.370 nan 0.000 0.452 498 Q N 0.882 120.650 119.800 -0.053 0.000 2.124 498 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 498 Q C 2.035 177.977 176.000 -0.097 0.000 0.977 498 Q CA 1.721 57.490 55.803 -0.057 0.000 0.850 498 Q CB -1.061 27.659 28.738 -0.031 0.000 0.901 498 Q HN 0.484 nan 8.270 nan 0.000 0.429 499 Q N -0.433 119.274 119.800 -0.155 0.000 2.226 499 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 499 Q C 0.667 176.540 176.000 -0.211 0.000 0.975 499 Q CA 0.886 56.576 55.803 -0.187 0.000 0.866 499 Q CB 0.258 28.848 28.738 -0.248 0.000 0.915 499 Q HN 0.538 nan 8.270 nan 0.000 0.440 500 Q N 0.520 120.164 119.800 -0.260 0.000 3.184 500 Q HA 0.230 4.570 4.340 0.000 0.000 0.288 500 Q C -0.289 175.649 176.000 -0.104 0.000 1.412 500 Q CA 0.411 56.097 55.803 -0.195 0.000 0.991 500 Q CB 0.167 28.775 28.738 -0.216 0.000 1.688 500 Q HN 0.336 nan 8.270 nan 0.000 0.554 501 T N 0.000 114.504 114.554 -0.084 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 501 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658