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 2z3r_1_P DATA FIRST_RESID 0 DATA SEQUENCE SITcPPPMSV EHADIWVKSY SLYSRERYIc NSGFKRKAGT SSLTEcVLNK DATA SEQUENCE ATNVAHWTTP SLKcIRDPAL VH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.000 0 S C 0.000 174.561 174.600 -0.065 0.000 0.000 0 S CA 0.000 58.172 58.200 -0.048 0.000 0.000 0 S CB 0.000 63.179 63.200 -0.035 0.000 0.000 1 I N 3.395 123.911 120.570 -0.091 0.000 2.517 1 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 1 I C 0.965 176.998 176.117 -0.140 0.000 1.106 1 I CA 0.497 61.726 61.300 -0.117 0.000 1.402 1 I CB 0.584 38.494 38.000 -0.150 0.000 1.399 1 I HN 0.706 nan 8.210 nan 0.000 0.535 2 T N 2.337 116.825 114.554 -0.110 0.000 2.924 2 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 2 T C -0.342 174.296 174.700 -0.104 0.000 1.045 2 T CA -0.784 61.260 62.100 -0.093 0.000 1.015 2 T CB 1.492 70.344 68.868 -0.027 0.000 1.103 2 T HN 0.467 nan 8.240 nan 0.000 0.496 3 c N 3.316 121.854 118.600 -0.102 0.000 2.459 3 c HA 0.674 5.244 4.570 -0.000 0.000 0.374 3 c C -1.583 172.613 174.090 0.177 0.000 1.241 3 c CA -1.003 55.247 56.329 -0.132 0.000 2.352 3 c CB 0.490 42.602 42.510 -0.665 0.000 2.490 3 c HN 0.797 nan 8.230 nan 0.000 0.583 4 P HA 0.299 nan 4.420 nan 0.000 0.279 4 P C -2.783 174.801 177.300 0.474 0.000 1.282 4 P CA -1.242 62.002 63.100 0.239 0.000 0.788 4 P CB -0.630 31.172 31.700 0.170 0.000 1.139 5 P HA 0.097 nan 4.420 nan 0.000 0.265 5 P C -2.142 175.274 177.300 0.193 0.000 1.187 5 P CA -0.209 63.042 63.100 0.251 0.000 0.766 5 P CB -1.243 30.522 31.700 0.107 0.000 0.820 6 P HA 0.159 nan 4.420 nan 0.000 0.275 6 P C -0.143 177.177 177.300 0.033 0.000 1.228 6 P CA -0.395 62.604 63.100 -0.168 0.000 0.786 6 P CB 0.240 31.552 31.700 -0.647 0.000 0.927 7 M N 0.656 120.325 119.600 0.114 0.000 2.245 7 M HA 0.221 4.701 4.480 -0.000 0.000 0.312 7 M C 0.176 176.540 176.300 0.107 0.000 1.070 7 M CA 0.239 55.594 55.300 0.092 0.000 1.162 7 M CB -0.135 32.510 32.600 0.075 0.000 1.448 7 M HN 0.329 nan 8.290 nan 0.000 0.446 8 S N 1.484 117.213 115.700 0.049 0.000 2.603 8 S HA 0.599 5.069 4.470 -0.000 0.000 0.268 8 S C -0.246 174.290 174.600 -0.108 0.000 1.317 8 S CA -1.046 57.173 58.200 0.032 0.000 1.012 8 S CB 1.244 64.440 63.200 -0.007 0.000 0.926 8 S HN 0.646 nan 8.310 nan 0.000 0.539 9 V N 1.694 121.490 119.914 -0.197 0.000 2.495 9 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 9 V C 0.353 176.289 176.094 -0.265 0.000 1.031 9 V CA -0.806 61.291 62.300 -0.339 0.000 0.871 9 V CB 1.460 32.889 31.823 -0.657 0.000 0.988 9 V HN 1.021 nan 8.190 nan 0.000 0.432 10 E N 4.278 124.283 120.200 -0.325 0.000 2.529 10 E HA -0.017 4.333 4.350 -0.000 0.000 0.259 10 E C 0.152 176.393 176.600 -0.598 0.000 0.966 10 E CA 0.328 56.416 56.400 -0.521 0.000 0.937 10 E CB 0.080 29.388 29.700 -0.653 0.000 0.923 10 E HN 0.837 nan 8.360 nan 0.000 0.468 11 H N -1.018 117.835 119.070 -0.362 0.000 2.958 11 H HA -0.220 4.336 4.556 -0.000 0.000 0.274 11 H C -0.543 174.572 175.328 -0.355 0.000 1.184 11 H CA 0.890 56.559 56.048 -0.630 0.000 1.143 11 H CB -2.033 26.820 29.762 -1.515 0.000 1.297 11 H HN 0.464 nan 8.280 nan 0.000 0.356 12 A N -0.512 122.245 122.820 -0.106 0.000 2.569 12 A HA 0.685 5.005 4.320 -0.000 0.000 0.290 12 A C -0.933 176.695 177.584 0.073 0.000 1.136 12 A CA -0.347 51.696 52.037 0.011 0.000 0.710 12 A CB 2.981 22.001 19.000 0.034 0.000 1.303 12 A HN 0.112 nan 8.150 nan 0.000 0.413 13 D N -0.548 119.929 120.400 0.129 0.000 2.583 13 D HA 0.669 5.309 4.640 -0.000 0.000 0.248 13 D C -1.719 174.618 176.300 0.061 0.000 1.209 13 D CA -0.078 53.984 54.000 0.102 0.000 0.848 13 D CB 2.248 43.086 40.800 0.065 0.000 1.431 13 D HN 0.599 nan 8.370 nan 0.000 0.436 14 I N 0.819 121.364 120.570 -0.042 0.000 2.722 14 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 14 I C -1.859 174.207 176.117 -0.085 0.000 1.267 14 I CA -0.695 60.466 61.300 -0.232 0.000 1.036 14 I CB 2.079 39.620 38.000 -0.765 0.000 1.281 14 I HN 0.374 nan 8.210 nan 0.000 0.423 15 W N 8.882 130.035 121.300 -0.245 0.000 2.411 15 W HA 0.573 5.233 4.660 0.000 0.000 0.317 15 W C -1.958 174.410 176.519 -0.251 0.000 1.030 15 W CA -0.698 56.533 57.345 -0.190 0.000 1.239 15 W CB 1.622 31.017 29.460 -0.108 0.000 1.304 15 W HN 0.192 nan 8.180 nan 0.000 0.437 16 V N 8.419 127.735 119.914 -0.996 0.000 2.408 16 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 16 V C 1.040 176.505 176.094 -1.048 0.000 1.047 16 V CA 0.274 61.978 62.300 -0.993 0.000 0.937 16 V CB 1.324 32.417 31.823 -1.216 0.000 0.999 16 V HN 0.608 nan 8.190 nan 0.000 0.472 17 K N 2.450 122.500 120.400 -0.584 0.000 2.116 17 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 17 K C 0.838 177.303 176.600 -0.224 0.000 1.052 17 K CA 0.810 56.922 56.287 -0.291 0.000 0.952 17 K CB 0.181 32.641 32.500 -0.068 0.000 0.729 17 K HN 0.583 nan 8.250 nan 0.000 0.446 18 S N -1.157 114.398 115.700 -0.242 0.000 2.540 18 S HA 0.312 4.782 4.470 -0.000 0.000 0.275 18 S C -0.671 173.835 174.600 -0.157 0.000 1.123 18 S CA -0.823 57.308 58.200 -0.114 0.000 0.907 18 S CB 0.689 63.874 63.200 -0.026 0.000 1.081 18 S HN 0.174 nan 8.310 nan 0.000 0.476 19 Y N 1.868 122.189 120.300 0.035 0.000 2.458 19 Y HA 0.363 4.913 4.550 -0.000 0.000 0.256 19 Y C 1.460 177.297 175.900 -0.105 0.000 1.159 19 Y CA -0.229 57.901 58.100 0.049 0.000 1.261 19 Y CB 0.292 38.778 38.460 0.043 0.000 1.119 19 Y HN 0.480 nan 8.280 nan 0.000 0.524 20 S N 1.191 116.895 115.700 0.007 0.000 2.566 20 S HA 0.023 4.492 4.470 -0.000 0.000 0.280 20 S C -0.049 174.421 174.600 -0.218 0.000 1.343 20 S CA -0.529 57.619 58.200 -0.086 0.000 1.036 20 S CB 0.286 63.455 63.200 -0.051 0.000 0.866 20 S HN 0.199 nan 8.310 nan 0.000 0.526 21 L N 3.753 124.790 121.223 -0.310 0.000 2.514 21 L HA 0.052 4.391 4.340 -0.000 0.000 0.280 21 L C 0.017 176.577 176.870 -0.518 0.000 1.223 21 L CA 0.970 55.465 54.840 -0.575 0.000 0.864 21 L CB -0.892 40.711 42.059 -0.760 0.000 1.118 21 L HN 0.770 nan 8.230 nan 0.000 0.494 22 Y N 0.709 120.897 120.300 -0.186 0.000 4.916 22 Y HA -0.265 4.285 4.550 0.000 0.000 0.247 22 Y C 1.203 177.039 175.900 -0.107 0.000 0.962 22 Y CA 0.750 58.767 58.100 -0.138 0.000 1.933 22 Y CB -2.550 35.857 38.460 -0.088 0.000 1.451 22 Y HN 0.724 nan 8.280 nan 0.000 0.539 23 S N 1.927 117.605 115.700 -0.037 0.000 2.552 23 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 23 S C 0.402 175.055 174.600 0.089 0.000 1.304 23 S CA -0.447 57.762 58.200 0.014 0.000 1.063 23 S CB 0.635 63.828 63.200 -0.011 0.000 0.848 23 S HN 0.341 nan 8.310 nan 0.000 0.499 24 R N 2.557 123.116 120.500 0.098 0.000 2.407 24 R HA 0.599 4.939 4.340 -0.000 0.000 0.303 24 R C -0.280 176.075 176.300 0.091 0.000 0.981 24 R CA -0.731 55.438 56.100 0.115 0.000 0.905 24 R CB 1.101 31.443 30.300 0.069 0.000 1.099 24 R HN 0.697 nan 8.270 nan 0.000 0.459 25 E N 1.922 122.169 120.200 0.079 0.000 2.460 25 E HA 0.489 4.839 4.350 -0.000 0.000 0.277 25 E C -0.870 175.679 176.600 -0.084 0.000 1.010 25 E CA -0.982 55.376 56.400 -0.071 0.000 0.838 25 E CB 2.314 31.842 29.700 -0.287 0.000 1.448 25 E HN 0.378 nan 8.360 nan 0.000 0.462 26 R N 0.316 120.724 120.500 -0.152 0.000 2.604 26 R HA 0.371 4.711 4.340 -0.000 0.000 0.281 26 R C -1.124 175.084 176.300 -0.153 0.000 1.020 26 R CA -0.648 55.409 56.100 -0.071 0.000 0.899 26 R CB 1.503 31.804 30.300 0.002 0.000 1.205 26 R HN 0.394 nan 8.270 nan 0.000 0.450 27 Y N 2.579 122.846 120.300 -0.056 0.000 2.346 27 Y HA 0.312 4.862 4.550 -0.000 0.000 0.330 27 Y C 0.644 176.535 175.900 -0.015 0.000 1.178 27 Y CA 0.152 58.222 58.100 -0.049 0.000 1.331 27 Y CB 0.797 39.225 38.460 -0.054 0.000 1.253 27 Y HN 0.284 nan 8.280 nan 0.000 0.529 28 I N 2.782 123.439 120.570 0.146 0.000 2.436 28 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 28 I C -0.662 175.519 176.117 0.107 0.000 1.010 28 I CA -0.759 60.603 61.300 0.104 0.000 1.098 28 I CB 1.257 39.297 38.000 0.067 0.000 1.266 28 I HN 0.575 nan 8.210 nan 0.000 0.434 29 c N 4.695 123.357 118.600 0.104 0.000 2.665 29 c HA 0.021 4.591 4.570 -0.000 0.000 0.416 29 c C 1.082 175.253 174.090 0.136 0.000 1.305 29 c CA -0.325 56.072 56.329 0.114 0.000 1.903 29 c CB -1.152 41.450 42.510 0.153 0.000 2.704 29 c HN 0.751 nan 8.230 nan 0.000 0.629 30 N N 0.772 119.565 118.700 0.155 0.000 2.326 30 N HA 0.117 4.857 4.740 -0.000 0.000 0.239 30 N C 0.096 175.754 175.510 0.247 0.000 1.301 30 N CA -0.210 52.955 53.050 0.191 0.000 0.909 30 N CB 0.331 38.941 38.487 0.204 0.000 1.156 30 N HN 0.767 nan 8.380 nan 0.000 0.462 31 S N -0.220 115.580 115.700 0.166 0.000 2.558 31 S HA 0.150 4.620 4.470 -0.000 0.000 0.293 31 S C 1.295 175.954 174.600 0.100 0.000 1.292 31 S CA 0.680 58.945 58.200 0.108 0.000 1.063 31 S CB -0.357 62.881 63.200 0.063 0.000 0.831 31 S HN 0.813 nan 8.310 nan 0.000 0.499 32 G N 3.021 111.801 108.800 -0.033 0.000 2.179 32 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 32 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 32 G C -0.028 174.591 174.900 -0.469 0.000 0.977 32 G CA 0.464 45.412 45.100 -0.253 0.000 0.641 32 G HN 0.649 nan 8.290 nan 0.000 0.533 33 F N 0.130 120.058 119.950 -0.036 0.000 2.561 33 F HA 0.793 5.320 4.527 -0.000 0.000 0.321 33 F C 0.346 176.140 175.800 -0.010 0.000 1.065 33 F CA -0.942 57.036 58.000 -0.036 0.000 0.934 33 F CB 1.916 40.904 39.000 -0.019 0.000 1.215 33 F HN -0.252 nan 8.300 nan 0.000 0.471 34 K N 1.090 121.597 120.400 0.178 0.000 2.422 34 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 34 K C -0.754 175.916 176.600 0.116 0.000 0.933 34 K CA -1.028 55.325 56.287 0.110 0.000 0.798 34 K CB 2.485 35.019 32.500 0.055 0.000 1.238 34 K HN 0.631 nan 8.250 nan 0.000 0.428 35 R N 2.264 122.819 120.500 0.091 0.000 2.485 35 R HA -0.094 4.246 4.340 -0.000 0.000 0.304 35 R C 0.038 176.374 176.300 0.061 0.000 0.934 35 R CA 0.458 56.601 56.100 0.072 0.000 1.102 35 R CB 0.292 30.628 30.300 0.060 0.000 0.906 35 R HN 0.463 nan 8.270 nan 0.000 0.407 36 K N 3.629 124.064 120.400 0.058 0.000 2.451 36 K HA 0.043 4.363 4.320 -0.000 0.000 0.280 36 K C -0.496 176.127 176.600 0.038 0.000 1.020 36 K CA 0.104 56.420 56.287 0.047 0.000 1.008 36 K CB 0.617 33.144 32.500 0.045 0.000 0.917 36 K HN 0.665 nan 8.250 nan 0.000 0.478 37 A N 3.430 126.271 122.820 0.035 0.000 2.531 37 A HA 0.361 4.681 4.320 -0.000 0.000 0.236 37 A C 1.276 178.876 177.584 0.027 0.000 1.062 37 A CA 0.653 52.708 52.037 0.030 0.000 0.760 37 A CB -0.470 18.546 19.000 0.027 0.000 0.995 37 A HN 1.211 nan 8.150 nan 0.000 0.501 38 G N 1.049 109.864 108.800 0.025 0.000 2.217 38 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 38 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 38 G C 0.564 175.478 174.900 0.022 0.000 0.990 38 G CA 1.136 46.249 45.100 0.022 0.000 0.627 38 G HN 2.213 nan 8.290 nan 0.000 0.522 39 T N -1.574 112.995 114.554 0.024 0.000 2.929 39 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 39 T C -0.075 174.642 174.700 0.028 0.000 1.014 39 T CA 0.441 62.554 62.100 0.023 0.000 1.051 39 T CB 2.180 71.059 68.868 0.019 0.000 1.028 39 T HN 1.240 nan 8.240 nan 0.000 0.485 40 S N 0.565 116.282 115.700 0.029 0.000 2.482 40 S HA 0.454 4.923 4.470 -0.000 0.000 0.303 40 S C 1.038 175.669 174.600 0.052 0.000 1.091 40 S CA -0.275 57.949 58.200 0.040 0.000 1.057 40 S CB 1.267 64.491 63.200 0.041 0.000 1.031 40 S HN 0.991 nan 8.310 nan 0.000 0.485 41 S N 4.197 119.940 115.700 0.071 0.000 2.575 41 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 41 S C 0.492 175.188 174.600 0.161 0.000 0.966 41 S CA -0.326 57.943 58.200 0.114 0.000 0.911 41 S CB -0.525 62.743 63.200 0.113 0.000 0.780 41 S HN 0.678 nan 8.310 nan 0.000 0.514 42 L N 2.911 124.204 121.223 0.116 0.000 2.513 42 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 42 L C 0.058 177.027 176.870 0.166 0.000 1.187 42 L CA 0.940 55.851 54.840 0.118 0.000 0.895 42 L CB 0.810 42.920 42.059 0.086 0.000 1.147 42 L HN 0.212 nan 8.230 nan 0.000 0.483 43 T N 4.445 119.111 114.554 0.186 0.000 2.907 43 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 43 T C -1.092 173.801 174.700 0.322 0.000 1.043 43 T CA -0.555 61.708 62.100 0.271 0.000 1.003 43 T CB 0.902 69.968 68.868 0.330 0.000 1.084 43 T HN 0.772 nan 8.240 nan 0.000 0.483 44 E N 1.175 121.582 120.200 0.346 0.000 2.314 44 E HA 0.393 4.743 4.350 -0.000 0.000 0.272 44 E C -1.274 175.301 176.600 -0.042 0.000 0.884 44 E CA -0.847 55.679 56.400 0.210 0.000 0.753 44 E CB 1.954 31.712 29.700 0.097 0.000 1.213 44 E HN 0.636 nan 8.360 nan 0.000 0.432 45 c N 3.552 121.893 118.600 -0.432 0.000 2.442 45 c HA 0.527 5.097 4.570 -0.000 0.000 0.362 45 c C 0.127 173.924 174.090 -0.488 0.000 1.242 45 c CA -0.176 55.621 56.329 -0.887 0.000 1.741 45 c CB -1.572 40.210 42.510 -1.213 0.000 2.378 45 c HN 0.503 nan 8.230 nan 0.000 0.549 46 V N 5.774 125.391 119.914 -0.496 0.000 2.960 46 V HA 0.625 4.745 4.120 -0.000 0.000 0.315 46 V C -0.811 175.075 176.094 -0.346 0.000 1.087 46 V CA -0.991 61.119 62.300 -0.317 0.000 0.982 46 V CB 1.907 33.593 31.823 -0.228 0.000 1.039 46 V HN 0.769 nan 8.190 nan 0.000 0.437 47 L N 3.085 124.219 121.223 -0.149 0.000 2.276 47 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 47 L C 0.080 176.958 176.870 0.014 0.000 1.024 47 L CA -0.320 54.465 54.840 -0.092 0.000 0.826 47 L CB 1.164 43.178 42.059 -0.075 0.000 1.211 47 L HN 0.910 nan 8.230 nan 0.000 0.422 48 N N 3.467 122.216 118.700 0.082 0.000 2.416 48 N HA -0.054 4.686 4.740 -0.000 0.000 0.271 48 N C 0.689 176.229 175.510 0.051 0.000 1.245 48 N CA 0.224 53.338 53.050 0.106 0.000 0.940 48 N CB 1.114 39.679 38.487 0.130 0.000 1.175 48 N HN 0.509 nan 8.380 nan 0.000 0.483 49 K N 2.653 123.079 120.400 0.044 0.000 2.283 49 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 49 K C 1.611 178.224 176.600 0.020 0.000 1.048 49 K CA 0.887 57.191 56.287 0.029 0.000 0.948 49 K CB 0.077 32.595 32.500 0.030 0.000 0.742 49 K HN 0.597 nan 8.250 nan 0.000 0.458 50 A N -0.067 122.766 122.820 0.022 0.000 2.066 50 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 50 A C 1.728 179.317 177.584 0.009 0.000 1.157 50 A CA 1.734 53.779 52.037 0.013 0.000 0.670 50 A CB -0.313 18.693 19.000 0.011 0.000 0.804 50 A HN 0.326 nan 8.150 nan 0.000 0.453 51 T N -2.697 111.865 114.554 0.012 0.000 2.978 51 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 51 T C 0.906 175.608 174.700 0.002 0.000 1.018 51 T CA 0.341 62.445 62.100 0.007 0.000 1.026 51 T CB 0.090 68.965 68.868 0.011 0.000 1.032 51 T HN 0.399 nan 8.240 nan 0.000 0.485 52 N N 0.536 119.237 118.700 0.002 0.000 2.878 52 N HA -0.145 4.595 4.740 -0.000 0.000 0.247 52 N C -0.557 174.941 175.510 -0.020 0.000 1.021 52 N CA 0.438 53.481 53.050 -0.011 0.000 0.873 52 N CB -1.556 36.923 38.487 -0.012 0.000 1.128 52 N HN 0.354 nan 8.380 nan 0.000 0.571 53 V N 0.245 120.155 119.914 -0.006 0.000 2.732 53 V HA 0.863 4.983 4.120 -0.000 0.000 0.310 53 V C 0.564 176.658 176.094 0.000 0.000 1.053 53 V CA -0.268 62.028 62.300 -0.007 0.000 0.957 53 V CB 1.762 33.590 31.823 0.008 0.000 1.018 53 V HN 0.310 nan 8.190 nan 0.000 0.452 54 A N 3.421 126.215 122.820 -0.043 0.000 2.325 54 A HA 0.895 5.215 4.320 -0.000 0.000 0.333 54 A C -0.525 177.023 177.584 -0.060 0.000 1.155 54 A CA -0.419 51.541 52.037 -0.128 0.000 0.814 54 A CB 0.738 19.583 19.000 -0.257 0.000 1.206 54 A HN 1.115 nan 8.150 nan 0.000 0.482 55 H N -1.072 117.887 119.070 -0.185 0.000 3.008 55 H HA 0.436 4.992 4.556 -0.000 0.000 0.354 55 H C -1.956 173.256 175.328 -0.193 0.000 1.252 55 H CA -1.118 54.855 56.048 -0.126 0.000 1.117 55 H CB 0.527 30.289 29.762 0.001 0.000 1.857 55 H HN 0.651 nan 8.280 nan 0.000 0.547 56 W N 2.288 123.626 121.300 0.063 0.000 2.316 56 W HA 0.311 4.971 4.660 0.000 0.000 0.311 56 W C 0.662 177.251 176.519 0.117 0.000 1.217 56 W CA -0.205 57.155 57.345 0.026 0.000 1.199 56 W CB 1.237 30.741 29.460 0.073 0.000 1.202 56 W HN 0.644 nan 8.180 nan 0.000 0.528 57 T N -0.127 114.597 114.554 0.282 0.000 2.926 57 T HA 0.113 4.463 4.350 -0.000 0.000 0.307 57 T C 0.378 175.235 174.700 0.261 0.000 1.059 57 T CA -0.685 61.565 62.100 0.251 0.000 1.122 57 T CB 0.601 69.562 68.868 0.155 0.000 0.972 57 T HN 0.331 nan 8.240 nan 0.000 0.545 58 T N 5.978 120.646 114.554 0.190 0.000 2.799 58 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 58 T C -1.656 173.083 174.700 0.065 0.000 0.947 58 T CA -0.688 61.473 62.100 0.102 0.000 1.141 58 T CB 0.109 69.010 68.868 0.055 0.000 0.891 58 T HN 0.633 nan 8.240 nan 0.000 0.533 59 P HA 0.201 nan 4.420 nan 0.000 0.274 59 P C 0.694 177.981 177.300 -0.020 0.000 1.237 59 P CA -0.533 62.578 63.100 0.019 0.000 0.793 59 P CB 0.883 32.587 31.700 0.007 0.000 0.977 60 S N 1.080 116.781 115.700 0.002 0.000 2.561 60 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 60 S C 0.992 175.579 174.600 -0.021 0.000 0.977 60 S CA -0.319 57.878 58.200 -0.006 0.000 0.926 60 S CB -0.837 62.369 63.200 0.010 0.000 0.769 60 S HN 0.402 nan 8.310 nan 0.000 0.533 61 L N 2.644 123.849 121.223 -0.030 0.000 2.693 61 L HA 0.186 4.526 4.340 -0.000 0.000 0.292 61 L C -0.118 176.725 176.870 -0.046 0.000 1.243 61 L CA 0.806 55.626 54.840 -0.034 0.000 0.903 61 L CB 0.026 42.052 42.059 -0.055 0.000 1.160 61 L HN 0.313 nan 8.230 nan 0.000 0.496 62 K N 4.778 125.172 120.400 -0.010 0.000 2.376 62 K HA 0.451 4.771 4.320 -0.000 0.000 0.257 62 K C -1.431 175.195 176.600 0.043 0.000 0.939 62 K CA -0.317 55.972 56.287 0.004 0.000 0.809 62 K CB 1.157 33.669 32.500 0.019 0.000 1.121 62 K HN 0.668 nan 8.250 nan 0.000 0.425 63 c N 6.601 125.235 118.600 0.058 0.000 2.325 63 c HA 0.562 5.132 4.570 -0.000 0.000 0.347 63 c C 0.242 174.482 174.090 0.250 0.000 1.263 63 c CA -0.900 55.507 56.329 0.130 0.000 1.806 63 c CB -1.512 41.031 42.510 0.055 0.000 2.405 63 c HN 0.853 nan 8.230 nan 0.000 0.537 64 I N 0.884 121.610 120.570 0.260 0.000 2.797 64 I HA 0.647 4.817 4.170 -0.000 0.000 0.307 64 I C 0.162 176.406 176.117 0.211 0.000 1.033 64 I CA -0.814 60.628 61.300 0.238 0.000 1.071 64 I CB 0.711 38.775 38.000 0.108 0.000 1.255 64 I HN 0.312 nan 8.210 nan 0.000 0.445 65 R N 2.633 123.142 120.500 0.015 0.000 2.537 65 R HA -0.037 4.303 4.340 -0.000 0.000 0.281 65 R C -0.463 175.701 176.300 -0.228 0.000 0.988 65 R CA 0.173 56.073 56.100 -0.333 0.000 1.077 65 R CB -0.233 29.884 30.300 -0.306 0.000 0.932 65 R HN 0.704 nan 8.270 nan 0.000 0.409 66 D N 4.937 125.167 120.400 -0.282 0.000 2.426 66 D HA -0.000 4.640 4.640 -0.000 0.000 0.261 66 D C -1.449 174.740 176.300 -0.186 0.000 1.245 66 D CA -1.624 52.275 54.000 -0.169 0.000 0.917 66 D CB 0.883 41.587 40.800 -0.159 0.000 1.123 66 D HN 0.186 nan 8.370 nan 0.000 0.508 67 P HA -0.157 nan 4.420 nan 0.000 0.218 67 P C 0.943 178.062 177.300 -0.302 0.000 1.146 67 P CA 1.363 64.324 63.100 -0.231 0.000 0.813 67 P CB 0.153 31.841 31.700 -0.021 0.000 0.778 68 A N -0.458 122.296 122.820 -0.111 0.000 1.902 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 68 A C 2.171 179.698 177.584 -0.095 0.000 1.181 68 A CA 1.485 53.500 52.037 -0.036 0.000 0.623 68 A CB -1.522 17.469 19.000 -0.015 0.000 0.818 68 A HN 0.154 nan 8.150 nan 0.000 0.443 69 L N -0.989 120.142 121.223 -0.153 0.000 2.131 69 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 69 L C 2.436 179.193 176.870 -0.190 0.000 1.087 69 L CA 0.534 55.286 54.840 -0.147 0.000 0.767 69 L CB -0.699 41.263 42.059 -0.162 0.000 0.917 69 L HN 0.198 nan 8.230 nan 0.000 0.441 70 V N -0.164 119.560 119.914 -0.316 0.000 2.324 70 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 70 V C 1.399 177.338 176.094 -0.259 0.000 1.060 70 V CA 1.512 63.610 62.300 -0.337 0.000 1.042 70 V CB -0.674 30.887 31.823 -0.437 0.000 0.650 70 V HN 0.471 nan 8.190 nan 0.000 0.450 71 H N 0.000 119.047 119.070 -0.038 0.000 2.539 71 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 71 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 71 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 71 H HN 0.000 nan 8.280 nan 0.000 0.496