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 1hzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVVKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.136 176.300 -0.273 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 Q N 3.253 122.754 119.800 -0.499 0.000 2.399 2 Q HA 0.730 5.065 4.340 -0.009 0.000 0.276 2 Q C -0.906 174.795 176.000 -0.497 0.000 1.098 2 Q CA -1.091 54.350 55.803 -0.604 0.000 0.827 2 Q CB 2.674 30.749 28.738 -1.105 0.000 1.386 2 Q HN 0.644 nan 8.270 nan 0.000 0.443 3 R N -0.305 120.069 120.500 -0.211 0.000 2.750 3 R HA 0.847 5.182 4.340 -0.009 0.000 0.281 3 R C -0.401 176.010 176.300 0.185 0.000 0.972 3 R CA -0.536 55.571 56.100 0.011 0.000 0.912 3 R CB 1.992 32.297 30.300 0.009 0.000 1.187 3 R HN 0.891 nan 8.270 nan 0.000 0.464 4 G N 0.766 109.737 108.800 0.286 0.000 2.606 4 G HA2 0.478 4.432 3.960 -0.009 0.000 0.300 4 G HA3 0.478 4.432 3.960 -0.009 0.000 0.300 4 G C -1.501 173.480 174.900 0.135 0.000 1.360 4 G CA -0.575 44.672 45.100 0.245 0.000 0.783 4 G HN 0.233 nan 8.290 nan 0.000 0.484 5 K N -0.217 120.236 120.400 0.087 0.000 2.371 5 K HA 0.580 4.894 4.320 -0.009 0.000 0.251 5 K C -0.637 175.977 176.600 0.023 0.000 0.934 5 K CA -0.754 55.562 56.287 0.048 0.000 0.798 5 K CB 2.969 35.500 32.500 0.052 0.000 1.204 5 K HN 0.265 nan 8.250 nan 0.000 0.427 6 V N 3.731 123.644 119.914 -0.002 0.000 2.529 6 V HA -0.032 4.082 4.120 -0.009 0.000 0.292 6 V C 1.453 177.581 176.094 0.058 0.000 1.028 6 V CA 0.511 62.803 62.300 -0.013 0.000 1.074 6 V CB 0.944 32.745 31.823 -0.037 0.000 0.958 6 V HN 0.802 nan 8.190 nan 0.000 0.481 7 K N 5.319 125.766 120.400 0.079 0.000 2.128 7 K HA 0.067 4.381 4.320 -0.009 0.000 0.202 7 K C 0.248 177.037 176.600 0.316 0.000 1.050 7 K CA 0.597 56.990 56.287 0.176 0.000 0.966 7 K CB 0.437 33.057 32.500 0.199 0.000 0.759 7 K HN 0.822 nan 8.250 nan 0.000 0.454 8 W N -1.205 120.192 121.300 0.163 0.000 3.363 8 W HA 0.458 5.116 4.660 -0.003 0.000 0.306 8 W C -2.348 174.313 176.519 0.236 0.000 1.253 8 W CA -1.185 56.259 57.345 0.164 0.000 1.195 8 W CB 0.292 29.832 29.460 0.132 0.000 1.366 8 W HN -0.128 nan 8.180 nan 0.000 0.551 9 F N 3.930 124.073 119.950 0.322 0.000 2.630 9 F HA 0.283 4.803 4.527 -0.011 0.000 0.325 9 F C -0.950 174.978 175.800 0.214 0.000 1.184 9 F CA -0.623 57.435 58.000 0.097 0.000 1.011 9 F CB 1.413 40.391 39.000 -0.037 0.000 1.268 9 F HN 0.403 nan 8.300 nan 0.000 0.480 10 N N 4.821 123.396 118.700 -0.208 0.000 2.415 10 N HA 0.039 4.774 4.740 -0.009 0.000 0.246 10 N C 0.446 175.755 175.510 -0.336 0.000 1.078 10 N CA 0.342 53.292 53.050 -0.166 0.000 0.942 10 N CB 0.745 39.130 38.487 -0.169 0.000 1.140 10 N HN 0.899 nan 8.380 nan 0.000 0.501 11 N N 3.474 122.174 118.700 0.001 0.000 2.244 11 N HA -0.118 4.617 4.740 -0.009 0.000 0.183 11 N C 0.898 176.426 175.510 0.030 0.000 1.016 11 N CA 1.398 54.535 53.050 0.144 0.000 0.866 11 N CB 0.270 38.889 38.487 0.220 0.000 0.980 11 N HN 0.607 nan 8.380 nan 0.000 0.430 12 E N -0.033 120.148 120.200 -0.031 0.000 2.077 12 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 12 E C 1.592 178.147 176.600 -0.075 0.000 0.989 12 E CA 0.983 57.362 56.400 -0.034 0.000 0.800 12 E CB -0.014 29.666 29.700 -0.034 0.000 0.746 12 E HN 0.403 nan 8.360 nan 0.000 0.452 13 K N -0.568 119.728 120.400 -0.174 0.000 2.305 13 K HA 0.050 4.364 4.320 -0.009 0.000 0.199 13 K C 1.019 177.526 176.600 -0.154 0.000 1.047 13 K CA 0.573 56.751 56.287 -0.182 0.000 0.976 13 K CB 0.504 32.748 32.500 -0.428 0.000 0.765 13 K HN 0.248 nan 8.250 nan 0.000 0.474 14 G N 1.674 110.279 108.800 -0.325 0.000 2.171 14 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.238 14 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.238 14 G C -0.399 174.340 174.900 -0.268 0.000 1.039 14 G CA 0.661 45.642 45.100 -0.199 0.000 0.759 14 G HN 0.406 nan 8.290 nan 0.000 0.501 15 Y N -3.161 116.647 120.300 -0.820 0.000 2.670 15 Y HA 0.836 5.381 4.550 -0.008 0.000 0.334 15 Y C 0.455 175.712 175.900 -1.071 0.000 1.185 15 Y CA -0.893 56.736 58.100 -0.784 0.000 1.053 15 Y CB 0.813 39.067 38.460 -0.344 0.000 1.298 15 Y HN 1.089 nan 8.280 nan 0.000 0.459 16 G N 0.193 108.547 108.800 -0.743 0.000 2.510 16 G HA2 0.550 4.505 3.960 -0.009 0.000 0.277 16 G HA3 0.550 4.505 3.960 -0.009 0.000 0.277 16 G C -2.460 171.721 174.900 -1.199 0.000 1.223 16 G CA -0.981 43.429 45.100 -1.150 0.000 0.887 16 G HN 0.577 nan 8.290 nan 0.000 0.485 17 F N -0.240 119.139 119.950 -0.952 0.000 2.591 17 F HA 0.679 5.199 4.527 -0.013 0.000 0.309 17 F C -0.095 175.501 175.800 -0.340 0.000 1.098 17 F CA -0.595 57.085 58.000 -0.535 0.000 0.937 17 F CB 2.450 41.207 39.000 -0.404 0.000 1.250 17 F HN 0.243 nan 8.300 nan 0.000 0.447 18 I N 1.880 122.383 120.570 -0.112 0.000 2.377 18 I HA 0.282 4.446 4.170 -0.009 0.000 0.293 18 I C -0.252 175.875 176.117 0.016 0.000 0.987 18 I CA -0.603 60.617 61.300 -0.132 0.000 1.185 18 I CB 1.697 39.437 38.000 -0.433 0.000 1.341 18 I HN 0.565 nan 8.210 nan 0.000 0.455 19 E N 5.854 126.089 120.200 0.058 0.000 2.283 19 E HA 0.469 4.813 4.350 -0.009 0.000 0.278 19 E C -1.329 175.347 176.600 0.127 0.000 1.027 19 E CA -0.538 55.922 56.400 0.099 0.000 0.843 19 E CB 1.901 31.656 29.700 0.092 0.000 1.062 19 E HN 0.454 nan 8.360 nan 0.000 0.401 20 V N 3.059 123.059 119.914 0.144 0.000 2.709 20 V HA 0.348 4.463 4.120 -0.009 0.000 0.308 20 V C -0.945 175.212 176.094 0.106 0.000 1.062 20 V CA -0.888 61.508 62.300 0.160 0.000 0.901 20 V CB 1.932 33.893 31.823 0.229 0.000 1.003 20 V HN 0.643 nan 8.190 nan 0.000 0.425 21 E N 3.833 124.082 120.200 0.082 0.000 2.415 21 E HA 0.343 4.688 4.350 -0.009 0.000 0.260 21 E C 1.175 177.805 176.600 0.051 0.000 1.016 21 E CA 1.072 57.507 56.400 0.058 0.000 0.924 21 E CB 0.613 30.339 29.700 0.044 0.000 0.961 21 E HN 1.655 nan 8.360 nan 0.000 0.459 22 G N 2.288 111.117 108.800 0.047 0.000 2.136 22 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.242 22 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.242 22 G C 0.475 175.403 174.900 0.047 0.000 0.989 22 G CA 0.057 45.181 45.100 0.040 0.000 0.682 22 G HN 0.868 nan 8.290 nan 0.000 0.522 23 G N -1.013 107.825 108.800 0.064 0.000 2.684 23 G HA2 0.816 4.771 3.960 -0.009 0.000 0.290 23 G HA3 0.816 4.771 3.960 -0.009 0.000 0.290 23 G C 0.020 174.972 174.900 0.087 0.000 1.425 23 G CA 0.622 45.767 45.100 0.074 0.000 0.822 23 G HN 1.468 nan 8.290 nan 0.000 0.482 24 S N 0.455 116.208 115.700 0.090 0.000 2.579 24 S HA 0.289 4.754 4.470 -0.009 0.000 0.275 24 S C -0.210 174.470 174.600 0.134 0.000 1.345 24 S CA -0.574 57.685 58.200 0.098 0.000 1.031 24 S CB 0.905 64.162 63.200 0.095 0.000 0.892 24 S HN 0.483 nan 8.310 nan 0.000 0.529 25 D N 0.623 121.104 120.400 0.134 0.000 2.449 25 D HA 0.273 4.908 4.640 -0.009 0.000 0.236 25 D C -0.366 176.105 176.300 0.284 0.000 1.149 25 D CA 0.069 54.185 54.000 0.193 0.000 0.878 25 D CB 0.494 41.394 40.800 0.166 0.000 1.198 25 D HN 0.350 nan 8.370 nan 0.000 0.446 26 V N 2.815 122.878 119.914 0.249 0.000 2.444 26 V HA 0.172 4.287 4.120 -0.009 0.000 0.294 26 V C -0.080 175.991 176.094 -0.039 0.000 1.022 26 V CA -1.019 61.371 62.300 0.150 0.000 0.850 26 V CB 1.296 33.129 31.823 0.018 0.000 0.992 26 V HN 0.380 nan 8.190 nan 0.000 0.426 27 F N 5.543 125.307 119.950 -0.311 0.000 2.563 27 F HA 0.441 4.959 4.527 -0.015 0.000 0.363 27 F C 0.043 175.546 175.800 -0.494 0.000 1.123 27 F CA 0.421 57.903 58.000 -0.864 0.000 1.307 27 F CB 0.940 39.553 39.000 -0.645 0.000 1.115 27 F HN 0.335 nan 8.300 nan 0.000 0.592 28 V N 7.206 126.370 119.914 -1.250 0.000 2.577 28 V HA 0.297 4.412 4.120 -0.009 0.000 0.303 28 V C -1.107 174.448 176.094 -0.898 0.000 1.042 28 V CA -0.501 61.316 62.300 -0.805 0.000 0.872 28 V CB 1.182 32.720 31.823 -0.476 0.000 0.998 28 V HN 0.904 nan 8.190 nan 0.000 0.423 29 H N 5.502 124.191 119.070 -0.635 0.000 2.483 29 H HA 0.266 4.816 4.556 -0.010 0.000 0.338 29 H C 0.846 176.110 175.328 -0.106 0.000 1.152 29 H CA 0.227 56.086 56.048 -0.316 0.000 1.264 29 H CB 1.775 31.422 29.762 -0.191 0.000 1.510 29 H HN 0.807 nan 8.280 nan 0.000 0.530 30 F N 1.591 121.240 119.950 -0.502 0.000 2.269 30 F HA -0.155 4.368 4.527 -0.006 0.000 0.301 30 F C 2.081 177.796 175.800 -0.141 0.000 1.082 30 F CA 1.178 59.041 58.000 -0.228 0.000 1.360 30 F CB -1.036 37.827 39.000 -0.228 0.000 1.041 30 F HN 0.445 nan 8.300 nan 0.000 0.512 31 T N -1.978 112.183 114.554 -0.656 0.000 3.051 31 T HA 0.149 4.494 4.350 -0.009 0.000 0.269 31 T C 1.864 176.505 174.700 -0.099 0.000 1.127 31 T CA 0.653 62.559 62.100 -0.323 0.000 1.107 31 T CB -0.684 68.014 68.868 -0.283 0.000 0.898 31 T HN 0.431 nan 8.240 nan 0.000 0.517 32 A N 0.919 123.697 122.820 -0.069 0.000 2.123 32 A HA 0.409 4.724 4.320 -0.009 0.000 0.214 32 A C 1.038 178.601 177.584 -0.036 0.000 1.152 32 A CA -0.108 51.903 52.037 -0.042 0.000 0.728 32 A CB -0.468 18.502 19.000 -0.050 0.000 0.814 32 A HN 0.635 nan 8.150 nan 0.000 0.464 33 I N 1.419 121.965 120.570 -0.040 0.000 2.441 33 I HA 0.085 4.250 4.170 -0.009 0.000 0.287 33 I C -0.027 176.076 176.117 -0.023 0.000 1.049 33 I CA -0.324 60.949 61.300 -0.046 0.000 1.381 33 I CB 0.867 38.824 38.000 -0.072 0.000 1.409 33 I HN 0.283 nan 8.210 nan 0.000 0.523 34 Q N 4.431 124.220 119.800 -0.019 0.000 2.227 34 Q HA 0.686 5.020 4.340 -0.009 0.000 0.245 34 Q C 0.237 176.231 176.000 -0.010 0.000 0.926 34 Q CA -0.304 55.494 55.803 -0.008 0.000 0.895 34 Q CB 2.052 30.790 28.738 -0.002 0.000 1.230 34 Q HN 0.948 nan 8.270 nan 0.000 0.450 35 G N 0.755 109.553 108.800 -0.003 0.000 2.381 35 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.672 35 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.672 35 G C 0.153 175.056 174.900 0.005 0.000 1.324 35 G CA -0.107 44.993 45.100 -0.000 0.000 0.975 35 G HN 0.614 nan 8.290 nan 0.000 0.593 36 E N -0.540 119.666 120.200 0.010 0.000 2.152 36 E HA 0.130 4.475 4.350 -0.009 0.000 0.192 36 E C 1.675 178.292 176.600 0.028 0.000 0.983 36 E CA 1.036 57.447 56.400 0.017 0.000 0.818 36 E CB -0.339 29.372 29.700 0.017 0.000 0.758 36 E HN 0.967 nan 8.360 nan 0.000 0.467 37 G N 0.206 109.025 108.800 0.031 0.000 2.634 37 G HA2 0.094 4.049 3.960 -0.009 0.000 0.255 37 G HA3 0.094 4.049 3.960 -0.009 0.000 0.255 37 G C -0.591 174.364 174.900 0.092 0.000 1.205 37 G CA -0.683 44.456 45.100 0.065 0.000 0.884 37 G HN 0.255 nan 8.290 nan 0.000 0.549 38 F N 0.440 120.373 119.950 -0.028 0.000 2.629 38 F HA 0.117 4.639 4.527 -0.008 0.000 0.377 38 F C 0.951 176.724 175.800 -0.045 0.000 1.101 38 F CA 0.064 58.041 58.000 -0.038 0.000 1.301 38 F CB 0.703 39.675 39.000 -0.047 0.000 1.062 38 F HN 0.060 nan 8.300 nan 0.000 0.583 39 K N 5.322 125.458 120.400 -0.440 0.000 2.220 39 K HA 0.187 4.501 4.320 -0.009 0.000 0.283 39 K C -0.118 176.361 176.600 -0.201 0.000 1.098 39 K CA -0.048 56.096 56.287 -0.239 0.000 0.928 39 K CB 0.440 32.881 32.500 -0.099 0.000 1.214 39 K HN 0.705 nan 8.250 nan 0.000 0.442 40 T N 2.240 116.717 114.554 -0.128 0.000 2.821 40 T HA 0.705 5.050 4.350 -0.009 0.000 0.306 40 T C -1.568 172.828 174.700 -0.508 0.000 1.313 40 T CA -0.686 61.284 62.100 -0.216 0.000 1.012 40 T CB 1.029 70.004 68.868 0.179 0.000 1.298 40 T HN 0.376 nan 8.240 nan 0.000 0.502 41 L N 2.216 122.909 121.223 -0.884 0.000 2.434 41 L HA 0.633 4.968 4.340 -0.009 0.000 0.260 41 L C -0.738 175.957 176.870 -0.292 0.000 0.983 41 L CA -1.096 53.380 54.840 -0.607 0.000 0.820 41 L CB 2.364 43.928 42.059 -0.825 0.000 1.361 41 L HN 0.532 nan 8.230 nan 0.000 0.410 42 E N 2.110 122.240 120.200 -0.118 0.000 2.214 42 E HA 0.204 4.549 4.350 -0.009 0.000 0.274 42 E C -0.683 175.932 176.600 0.024 0.000 0.977 42 E CA -0.667 55.731 56.400 -0.004 0.000 0.827 42 E CB 1.592 31.292 29.700 0.001 0.000 1.130 42 E HN 0.447 nan 8.360 nan 0.000 0.394 43 E N 0.426 120.678 120.200 0.087 0.000 2.442 43 E HA 0.095 4.440 4.350 -0.009 0.000 0.262 43 E C 0.719 177.354 176.600 0.057 0.000 1.004 43 E CA 0.642 57.100 56.400 0.097 0.000 0.928 43 E CB 0.428 30.209 29.700 0.136 0.000 0.937 43 E HN 0.673 nan 8.360 nan 0.000 0.446 44 G N 2.345 111.176 108.800 0.052 0.000 2.241 44 G HA2 -0.344 3.611 3.960 -0.009 0.000 0.244 44 G HA3 -0.344 3.611 3.960 -0.009 0.000 0.244 44 G C 0.304 175.217 174.900 0.021 0.000 0.998 44 G CA 0.421 45.543 45.100 0.038 0.000 0.621 44 G HN 0.721 nan 8.290 nan 0.000 0.519 45 Q N 1.811 121.614 119.800 0.004 0.000 2.300 45 Q HA 0.472 4.806 4.340 -0.009 0.000 0.280 45 Q C 0.134 176.132 176.000 -0.003 0.000 1.033 45 Q CA 0.320 56.115 55.803 -0.012 0.000 0.903 45 Q CB 0.357 29.066 28.738 -0.048 0.000 1.195 45 Q HN 0.510 nan 8.270 nan 0.000 0.386 46 E N 2.274 122.479 120.200 0.008 0.000 2.338 46 E HA 0.407 4.752 4.350 -0.009 0.000 0.272 46 E C -0.761 175.855 176.600 0.027 0.000 1.029 46 E CA -0.237 56.178 56.400 0.025 0.000 0.872 46 E CB 0.950 30.663 29.700 0.023 0.000 1.015 46 E HN 0.457 nan 8.360 nan 0.000 0.417 47 V N -0.670 119.282 119.914 0.065 0.000 2.971 47 V HA 0.795 4.910 4.120 -0.009 0.000 0.309 47 V C -0.346 175.862 176.094 0.190 0.000 1.130 47 V CA -1.094 61.262 62.300 0.093 0.000 0.964 47 V CB 2.020 33.874 31.823 0.053 0.000 1.029 47 V HN 0.671 nan 8.190 nan 0.000 0.427 48 S N 2.992 118.789 115.700 0.161 0.000 2.593 48 S HA 1.001 5.466 4.470 -0.009 0.000 0.297 48 S C -0.731 174.025 174.600 0.260 0.000 1.112 48 S CA -0.496 57.788 58.200 0.140 0.000 1.043 48 S CB 1.524 64.734 63.200 0.016 0.000 1.054 48 S HN 2.087 nan 8.310 nan 0.000 0.516 49 F N -1.933 118.006 119.950 -0.018 0.000 2.799 49 F HA 0.690 5.220 4.527 0.005 0.000 0.316 49 F C -1.262 174.530 175.800 -0.013 0.000 1.155 49 F CA -1.101 56.886 58.000 -0.021 0.000 0.916 49 F CB 0.541 39.524 39.000 -0.028 0.000 1.294 49 F HN 0.583 nan 8.300 nan 0.000 0.447 50 E N 1.407 121.657 120.200 0.084 0.000 2.222 50 E HA 0.672 5.016 4.350 -0.009 0.000 0.267 50 E C -1.131 175.583 176.600 0.190 0.000 0.963 50 E CA -1.079 55.326 56.400 0.007 0.000 0.837 50 E CB 2.865 32.572 29.700 0.012 0.000 1.183 50 E HN 0.550 nan 8.360 nan 0.000 0.403 51 I N 1.936 122.574 120.570 0.115 0.000 2.336 51 I HA 0.240 4.405 4.170 -0.009 0.000 0.292 51 I C -0.758 175.411 176.117 0.086 0.000 0.991 51 I CA -0.800 60.595 61.300 0.159 0.000 1.227 51 I CB 1.364 39.455 38.000 0.153 0.000 1.366 51 I HN 0.118 nan 8.210 nan 0.000 0.466 52 V N 6.254 126.215 119.914 0.077 0.000 2.417 52 V HA 0.283 4.398 4.120 -0.009 0.000 0.291 52 V C 0.039 176.154 176.094 0.036 0.000 1.024 52 V CA -0.812 61.514 62.300 0.044 0.000 0.861 52 V CB 1.594 33.436 31.823 0.030 0.000 0.985 52 V HN 0.616 nan 8.190 nan 0.000 0.436 53 Q N 2.348 122.162 119.800 0.024 0.000 2.312 53 Q HA 0.726 5.060 4.340 -0.009 0.000 0.236 53 Q C 0.364 176.364 176.000 0.001 0.000 0.965 53 Q CA 0.037 55.849 55.803 0.015 0.000 0.894 53 Q CB 1.960 30.705 28.738 0.012 0.000 1.225 53 Q HN 1.010 nan 8.270 nan 0.000 0.478 54 G N -0.131 108.663 108.800 -0.009 0.000 2.495 54 G HA2 0.120 4.075 3.960 -0.009 0.000 0.294 54 G HA3 0.120 4.075 3.960 -0.009 0.000 0.294 54 G C 0.185 175.067 174.900 -0.030 0.000 1.397 54 G CA -0.230 44.857 45.100 -0.022 0.000 0.790 54 G HN 0.656 nan 8.290 nan 0.000 0.486 55 N N -0.809 117.869 118.700 -0.037 0.000 2.192 55 N HA -0.206 4.529 4.740 -0.009 0.000 0.188 55 N C 1.665 177.145 175.510 -0.049 0.000 1.013 55 N CA 1.497 54.523 53.050 -0.039 0.000 0.863 55 N CB 0.133 38.595 38.487 -0.042 0.000 0.990 55 N HN 0.411 nan 8.380 nan 0.000 0.430 56 R N 0.267 120.726 120.500 -0.068 0.000 2.393 56 R HA 0.249 4.584 4.340 -0.009 0.000 0.244 56 R C -0.010 176.234 176.300 -0.093 0.000 0.920 56 R CA 0.451 56.495 56.100 -0.093 0.000 1.076 56 R CB 0.135 30.355 30.300 -0.135 0.000 1.119 56 R HN 0.395 nan 8.270 nan 0.000 0.524 57 G N 0.832 109.599 108.800 -0.055 0.000 2.525 57 G HA2 -0.161 3.793 3.960 -0.009 0.000 0.685 57 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.685 57 G C -2.870 172.022 174.900 -0.013 0.000 1.290 57 G CA -0.905 44.177 45.100 -0.029 0.000 0.915 57 G HN 0.062 nan 8.290 nan 0.000 0.548 58 P HA 0.384 nan 4.420 nan 0.000 0.275 58 P C -0.336 177.010 177.300 0.078 0.000 1.228 58 P CA 0.134 63.266 63.100 0.053 0.000 0.786 58 P CB 1.265 33.012 31.700 0.078 0.000 0.927 59 Q N 0.846 120.700 119.800 0.089 0.000 2.590 59 Q HA 0.737 5.072 4.340 -0.009 0.000 0.295 59 Q C -1.454 174.599 176.000 0.088 0.000 0.973 59 Q CA -1.327 54.548 55.803 0.119 0.000 0.768 59 Q CB 1.278 30.135 28.738 0.199 0.000 1.479 59 Q HN 0.377 nan 8.270 nan 0.000 0.419 60 A N 0.524 123.352 122.820 0.013 0.000 2.371 60 A HA 0.739 5.054 4.320 -0.009 0.000 0.257 60 A C -0.453 177.158 177.584 0.046 0.000 1.089 60 A CA 0.317 52.372 52.037 0.030 0.000 0.794 60 A CB 0.403 19.264 19.000 -0.230 0.000 1.029 60 A HN 0.882 nan 8.150 nan 0.000 0.488 61 A N 1.816 124.702 122.820 0.110 0.000 2.454 61 A HA 0.675 4.990 4.320 -0.009 0.000 0.302 61 A C 0.040 177.674 177.584 0.084 0.000 1.079 61 A CA -0.723 51.353 52.037 0.065 0.000 0.731 61 A CB 0.584 19.613 19.000 0.049 0.000 1.299 61 A HN 1.207 nan 8.150 nan 0.000 0.413 62 N N -0.456 118.270 118.700 0.043 0.000 2.727 62 N HA -0.126 4.608 4.740 -0.009 0.000 0.251 62 N C -0.419 175.130 175.510 0.065 0.000 1.040 62 N CA 0.981 54.055 53.050 0.040 0.000 0.712 62 N CB -1.296 37.211 38.487 0.033 0.000 0.912 62 N HN 0.566 nan 8.380 nan 0.000 0.545 63 V N 0.831 120.774 119.914 0.048 0.000 2.455 63 V HA 0.256 4.371 4.120 -0.009 0.000 0.273 63 V C 0.862 176.968 176.094 0.020 0.000 1.045 63 V CA -0.337 61.995 62.300 0.052 0.000 0.976 63 V CB 1.647 33.448 31.823 -0.035 0.000 0.993 63 V HN 0.054 nan 8.190 nan 0.000 0.475 64 V N 5.757 125.695 119.914 0.040 0.000 2.540 64 V HA 0.376 4.491 4.120 -0.009 0.000 0.302 64 V C 0.057 176.157 176.094 0.011 0.000 1.035 64 V CA -1.125 61.185 62.300 0.016 0.000 0.873 64 V CB 1.948 33.782 31.823 0.019 0.000 0.992 64 V HN 0.789 nan 8.190 nan 0.000 0.428 65 K N 5.593 125.986 120.400 -0.011 0.000 2.273 65 K HA 0.491 4.805 4.320 -0.009 0.000 0.287 65 K C -0.057 176.541 176.600 -0.005 0.000 1.089 65 K CA -0.125 56.152 56.287 -0.016 0.000 0.909 65 K CB 0.558 33.037 32.500 -0.035 0.000 1.123 65 K HN 0.936 nan 8.250 nan 0.000 0.473 66 E N 0.000 120.203 120.200 0.005 0.000 2.725 66 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 66 E CA 0.000 56.403 56.400 0.005 0.000 0.976 66 E CB 0.000 29.703 29.700 0.006 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440