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 1hza_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVTKEA 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 0.000 176.135 176.300 -0.276 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.154 0.000 1.302 2 Q N 0.688 120.191 119.800 -0.496 0.000 2.462 2 Q HA 0.640 4.980 4.340 -0.000 0.000 0.285 2 Q C -1.548 174.094 176.000 -0.597 0.000 1.035 2 Q CA -0.677 54.785 55.803 -0.568 0.000 0.799 2 Q CB 3.794 32.054 28.738 -0.797 0.000 1.452 2 Q HN 0.685 nan 8.270 nan 0.000 0.404 3 R N -0.270 120.080 120.500 -0.250 0.000 2.711 3 R HA 0.832 5.172 4.340 -0.000 0.000 0.284 3 R C -0.433 175.978 176.300 0.185 0.000 0.968 3 R CA -0.501 55.586 56.100 -0.022 0.000 0.924 3 R CB 2.063 32.363 30.300 -0.000 0.000 1.162 3 R HN 0.779 nan 8.270 nan 0.000 0.465 4 G N 1.007 110.003 108.800 0.326 0.000 2.619 4 G HA2 0.410 4.370 3.960 -0.000 0.000 0.305 4 G HA3 0.410 4.370 3.960 -0.000 0.000 0.305 4 G C -1.631 173.362 174.900 0.155 0.000 1.330 4 G CA -0.669 44.602 45.100 0.284 0.000 0.789 4 G HN 0.306 nan 8.290 nan 0.000 0.487 5 K N -0.082 120.375 120.400 0.095 0.000 2.371 5 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 5 K C -0.764 175.850 176.600 0.023 0.000 0.934 5 K CA -0.801 55.518 56.287 0.054 0.000 0.798 5 K CB 3.055 35.590 32.500 0.058 0.000 1.204 5 K HN 0.267 nan 8.250 nan 0.000 0.427 6 V N 3.707 123.622 119.914 0.002 0.000 2.529 6 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 6 V C 1.567 177.696 176.094 0.058 0.000 1.028 6 V CA 0.418 62.712 62.300 -0.010 0.000 1.074 6 V CB 0.723 32.529 31.823 -0.028 0.000 0.958 6 V HN 0.808 nan 8.190 nan 0.000 0.481 7 K N 5.296 125.741 120.400 0.076 0.000 2.076 7 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 7 K C 0.278 177.080 176.600 0.336 0.000 1.051 7 K CA 0.912 57.313 56.287 0.189 0.000 0.949 7 K CB 0.377 33.020 32.500 0.239 0.000 0.726 7 K HN 0.839 nan 8.250 nan 0.000 0.443 8 W N -1.692 119.697 121.300 0.148 0.000 3.298 8 W HA 0.423 5.083 4.660 -0.000 0.000 0.302 8 W C -2.314 174.337 176.519 0.221 0.000 1.255 8 W CA -1.215 56.218 57.345 0.148 0.000 1.196 8 W CB 0.141 29.671 29.460 0.116 0.000 1.364 8 W HN -0.130 nan 8.180 nan 0.000 0.566 9 F N 3.497 123.564 119.950 0.194 0.000 2.605 9 F HA 0.325 4.852 4.527 -0.000 0.000 0.320 9 F C -1.222 174.670 175.800 0.153 0.000 1.159 9 F CA -0.560 57.419 58.000 -0.035 0.000 0.999 9 F CB 1.521 40.454 39.000 -0.112 0.000 1.258 9 F HN 0.375 nan 8.300 nan 0.000 0.464 10 N N 4.441 122.923 118.700 -0.363 0.000 2.485 10 N HA 0.131 4.871 4.740 -0.000 0.000 0.243 10 N C 0.003 175.261 175.510 -0.420 0.000 0.987 10 N CA -0.277 52.655 53.050 -0.197 0.000 0.940 10 N CB 0.706 39.136 38.487 -0.096 0.000 1.122 10 N HN 0.788 nan 8.380 nan 0.000 0.509 11 N N 2.658 121.311 118.700 -0.078 0.000 2.461 11 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 11 N C 0.951 176.392 175.510 -0.114 0.000 1.134 11 N CA 0.473 53.534 53.050 0.018 0.000 0.878 11 N CB 0.162 38.747 38.487 0.164 0.000 0.972 11 N HN 0.672 nan 8.380 nan 0.000 0.456 12 E N 0.788 120.897 120.200 -0.151 0.000 2.102 12 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 12 E C 1.212 177.694 176.600 -0.197 0.000 0.971 12 E CA 0.589 56.898 56.400 -0.151 0.000 0.821 12 E CB 0.154 29.787 29.700 -0.111 0.000 0.777 12 E HN 0.290 nan 8.360 nan 0.000 0.460 13 K N -0.793 119.436 120.400 -0.286 0.000 2.243 13 K HA 0.068 4.388 4.320 -0.000 0.000 0.201 13 K C 0.943 177.354 176.600 -0.316 0.000 1.051 13 K CA 0.621 56.702 56.287 -0.343 0.000 0.970 13 K CB 0.420 32.504 32.500 -0.694 0.000 0.755 13 K HN 0.285 nan 8.250 nan 0.000 0.465 14 G N 1.218 109.771 108.800 -0.412 0.000 2.149 14 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 14 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 14 G C -0.395 174.439 174.900 -0.111 0.000 1.018 14 G CA 0.587 45.567 45.100 -0.199 0.000 0.728 14 G HN 0.373 nan 8.290 nan 0.000 0.508 15 Y N -3.255 116.644 120.300 -0.668 0.000 2.689 15 Y HA 0.830 5.380 4.550 0.000 0.000 0.333 15 Y C 0.422 175.610 175.900 -1.187 0.000 1.208 15 Y CA -1.105 56.559 58.100 -0.727 0.000 1.055 15 Y CB 0.674 38.948 38.460 -0.311 0.000 1.304 15 Y HN 1.106 nan 8.280 nan 0.000 0.455 16 G N -0.045 108.229 108.800 -0.876 0.000 2.494 16 G HA2 0.581 4.541 3.960 -0.000 0.000 0.308 16 G HA3 0.581 4.541 3.960 -0.000 0.000 0.308 16 G C -2.513 171.698 174.900 -1.148 0.000 1.263 16 G CA -1.024 43.241 45.100 -1.392 0.000 0.840 16 G HN 0.510 nan 8.290 nan 0.000 0.479 17 F N -0.386 118.945 119.950 -1.030 0.000 2.588 17 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 17 F C 0.185 175.786 175.800 -0.332 0.000 1.069 17 F CA -0.736 56.976 58.000 -0.479 0.000 0.931 17 F CB 2.350 41.233 39.000 -0.195 0.000 1.260 17 F HN 0.203 nan 8.300 nan 0.000 0.465 18 I N 2.051 122.581 120.570 -0.065 0.000 2.336 18 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 18 I C -0.256 175.869 176.117 0.014 0.000 0.991 18 I CA -0.667 60.561 61.300 -0.120 0.000 1.227 18 I CB 1.449 39.206 38.000 -0.406 0.000 1.366 18 I HN 0.628 nan 8.210 nan 0.000 0.466 19 E N 7.081 127.312 120.200 0.052 0.000 2.283 19 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 19 E C -0.868 175.796 176.600 0.106 0.000 1.027 19 E CA -0.698 55.755 56.400 0.089 0.000 0.843 19 E CB 1.956 31.710 29.700 0.090 0.000 1.062 19 E HN 0.411 nan 8.360 nan 0.000 0.401 20 V N 0.080 120.069 119.914 0.125 0.000 2.919 20 V HA 0.411 4.531 4.120 -0.000 0.000 0.316 20 V C -0.520 175.639 176.094 0.108 0.000 1.077 20 V CA -1.239 61.154 62.300 0.155 0.000 0.977 20 V CB 1.587 33.538 31.823 0.213 0.000 1.039 20 V HN 0.642 nan 8.190 nan 0.000 0.441 21 E N 2.681 122.939 120.200 0.097 0.000 2.059 21 E HA 0.460 4.810 4.350 -0.000 0.000 0.262 21 E C 1.080 177.714 176.600 0.057 0.000 1.230 21 E CA 1.242 57.681 56.400 0.065 0.000 0.951 21 E CB -0.194 29.538 29.700 0.053 0.000 1.038 21 E HN 1.571 nan 8.360 nan 0.000 0.425 22 G N 2.071 110.903 108.800 0.053 0.000 2.147 22 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 22 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 22 G C 0.466 175.396 174.900 0.050 0.000 1.005 22 G CA -0.090 45.037 45.100 0.046 0.000 0.713 22 G HN 0.852 nan 8.290 nan 0.000 0.515 23 G N -1.371 107.467 108.800 0.064 0.000 2.788 23 G HA2 0.757 4.717 3.960 -0.000 0.000 0.293 23 G HA3 0.757 4.717 3.960 -0.000 0.000 0.293 23 G C -0.024 174.921 174.900 0.076 0.000 1.392 23 G CA 0.390 45.530 45.100 0.068 0.000 0.810 23 G HN 0.901 nan 8.290 nan 0.000 0.508 24 S N 0.288 116.035 115.700 0.079 0.000 2.584 24 S HA 0.243 4.713 4.470 -0.000 0.000 0.270 24 S C -0.189 174.481 174.600 0.116 0.000 1.346 24 S CA -0.357 57.893 58.200 0.083 0.000 1.018 24 S CB 0.660 63.910 63.200 0.084 0.000 0.899 24 S HN 0.487 nan 8.310 nan 0.000 0.542 25 D N 1.112 121.579 120.400 0.112 0.000 2.443 25 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 25 D C -0.392 176.090 176.300 0.303 0.000 1.136 25 D CA 0.176 54.280 54.000 0.173 0.000 0.879 25 D CB 0.479 41.326 40.800 0.079 0.000 1.195 25 D HN 0.120 nan 8.370 nan 0.000 0.443 26 V N 3.581 123.649 119.914 0.257 0.000 2.398 26 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 26 V C 0.114 176.256 176.094 0.079 0.000 1.026 26 V CA -0.962 61.449 62.300 0.185 0.000 0.868 26 V CB 1.126 32.975 31.823 0.044 0.000 0.982 26 V HN 0.370 nan 8.190 nan 0.000 0.443 27 F N 5.646 125.491 119.950 -0.175 0.000 2.563 27 F HA 0.446 4.973 4.527 0.000 0.000 0.363 27 F C 0.052 175.602 175.800 -0.417 0.000 1.123 27 F CA 0.374 57.959 58.000 -0.692 0.000 1.307 27 F CB 0.955 39.592 39.000 -0.604 0.000 1.115 27 F HN 0.326 nan 8.300 nan 0.000 0.592 28 V N 7.227 126.428 119.914 -1.190 0.000 2.569 28 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 28 V C -1.225 174.478 176.094 -0.652 0.000 1.044 28 V CA -0.460 61.442 62.300 -0.663 0.000 0.874 28 V CB 1.161 32.755 31.823 -0.383 0.000 1.002 28 V HN 0.922 nan 8.190 nan 0.000 0.424 29 H N 5.377 124.186 119.070 -0.436 0.000 2.483 29 H HA 0.284 4.840 4.556 0.000 0.000 0.338 29 H C 0.921 176.276 175.328 0.044 0.000 1.152 29 H CA 0.089 56.057 56.048 -0.134 0.000 1.264 29 H CB 1.718 31.477 29.762 -0.005 0.000 1.510 29 H HN 0.823 nan 8.280 nan 0.000 0.530 30 F N 1.835 121.645 119.950 -0.233 0.000 2.250 30 F HA -0.186 4.341 4.527 0.000 0.000 0.301 30 F C 2.151 177.844 175.800 -0.178 0.000 1.077 30 F CA 1.230 59.163 58.000 -0.111 0.000 1.348 30 F CB -0.918 38.059 39.000 -0.037 0.000 1.040 30 F HN 0.472 nan 8.300 nan 0.000 0.509 31 T N -1.810 112.018 114.554 -1.211 0.000 2.977 31 T HA 0.048 4.398 4.350 -0.000 0.000 0.271 31 T C 1.817 176.349 174.700 -0.279 0.000 1.105 31 T CA 0.812 62.455 62.100 -0.762 0.000 1.116 31 T CB -0.739 67.783 68.868 -0.577 0.000 0.878 31 T HN 0.453 nan 8.240 nan 0.000 0.509 32 A N 0.706 123.421 122.820 -0.175 0.000 2.195 32 A HA 0.459 4.779 4.320 -0.000 0.000 0.210 32 A C 0.998 178.541 177.584 -0.069 0.000 1.165 32 A CA -0.356 51.633 52.037 -0.081 0.000 0.806 32 A CB -0.356 18.616 19.000 -0.046 0.000 0.847 32 A HN 0.616 nan 8.150 nan 0.000 0.482 33 I N 1.804 122.324 120.570 -0.083 0.000 2.533 33 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 33 I C -0.006 176.084 176.117 -0.044 0.000 1.109 33 I CA -0.209 61.049 61.300 -0.070 0.000 1.412 33 I CB 0.639 38.586 38.000 -0.088 0.000 1.396 33 I HN 0.302 nan 8.210 nan 0.000 0.543 34 Q N 4.576 124.353 119.800 -0.038 0.000 2.221 34 Q HA 0.685 5.025 4.340 -0.000 0.000 0.242 34 Q C 0.306 176.287 176.000 -0.031 0.000 0.940 34 Q CA -0.304 55.483 55.803 -0.028 0.000 0.896 34 Q CB 1.798 30.524 28.738 -0.019 0.000 1.226 34 Q HN 0.932 nan 8.270 nan 0.000 0.463 35 G N 1.131 109.913 108.800 -0.030 0.000 2.497 35 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 35 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 35 G C -0.390 174.482 174.900 -0.046 0.000 1.288 35 G CA -0.592 44.485 45.100 -0.037 0.000 0.899 35 G HN 0.467 nan 8.290 nan 0.000 0.608 36 E N -0.227 119.935 120.200 -0.063 0.000 2.442 36 E HA 0.282 4.632 4.350 -0.000 0.000 0.195 36 E C 1.826 178.338 176.600 -0.147 0.000 1.030 36 E CA 0.841 57.188 56.400 -0.089 0.000 0.869 36 E CB 0.108 29.754 29.700 -0.089 0.000 0.857 36 E HN 0.929 nan 8.360 nan 0.000 0.505 37 G N -0.076 108.647 108.800 -0.127 0.000 2.634 37 G HA2 0.202 4.162 3.960 -0.000 0.000 0.255 37 G HA3 0.202 4.162 3.960 -0.000 0.000 0.255 37 G C -0.425 174.399 174.900 -0.127 0.000 1.205 37 G CA -0.675 44.324 45.100 -0.167 0.000 0.884 37 G HN 0.040 nan 8.290 nan 0.000 0.549 38 F N -0.051 119.889 119.950 -0.016 0.000 2.607 38 F HA 0.101 4.627 4.527 -0.000 0.000 0.374 38 F C 1.349 177.138 175.800 -0.019 0.000 1.104 38 F CA 0.128 58.120 58.000 -0.014 0.000 1.296 38 F CB 0.687 39.676 39.000 -0.020 0.000 1.085 38 F HN 0.007 nan 8.300 nan 0.000 0.584 39 K N 2.731 123.245 120.400 0.191 0.000 2.155 39 K HA 0.158 4.478 4.320 -0.000 0.000 0.240 39 K C 0.000 176.645 176.600 0.075 0.000 1.193 39 K CA -0.016 56.347 56.287 0.128 0.000 1.104 39 K CB 0.191 32.853 32.500 0.270 0.000 1.558 39 K HN 0.677 nan 8.250 nan 0.000 0.313 40 T N 1.107 115.627 114.554 -0.056 0.000 2.864 40 T HA 0.711 5.061 4.350 -0.000 0.000 0.299 40 T C -1.194 173.224 174.700 -0.470 0.000 1.166 40 T CA -0.707 61.275 62.100 -0.196 0.000 1.007 40 T CB 1.102 69.983 68.868 0.021 0.000 1.219 40 T HN 0.297 nan 8.240 nan 0.000 0.506 41 L N 2.008 122.753 121.223 -0.796 0.000 2.371 41 L HA 0.675 5.015 4.340 -0.000 0.000 0.262 41 L C -0.545 176.218 176.870 -0.179 0.000 1.006 41 L CA -1.115 53.392 54.840 -0.554 0.000 0.818 41 L CB 2.314 43.854 42.059 -0.865 0.000 1.354 41 L HN 0.570 nan 8.230 nan 0.000 0.415 42 E N 1.510 121.667 120.200 -0.071 0.000 2.195 42 E HA 0.192 4.542 4.350 -0.000 0.000 0.271 42 E C -0.767 175.865 176.600 0.054 0.000 0.923 42 E CA -0.660 55.756 56.400 0.027 0.000 0.790 42 E CB 2.226 31.936 29.700 0.017 0.000 1.155 42 E HN 0.376 nan 8.360 nan 0.000 0.402 43 E N 0.549 120.814 120.200 0.109 0.000 2.502 43 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 43 E C 0.752 177.397 176.600 0.076 0.000 0.974 43 E CA 1.274 57.747 56.400 0.122 0.000 0.936 43 E CB 0.436 30.229 29.700 0.154 0.000 0.926 43 E HN 0.756 nan 8.360 nan 0.000 0.459 44 G N 3.786 112.628 108.800 0.069 0.000 2.267 44 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 44 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 44 G C 0.449 175.368 174.900 0.032 0.000 0.998 44 G CA 0.635 45.765 45.100 0.051 0.000 0.620 44 G HN 0.632 nan 8.290 nan 0.000 0.529 45 Q N 1.594 121.405 119.800 0.018 0.000 2.263 45 Q HA 0.325 4.665 4.340 -0.000 0.000 0.289 45 Q C 0.246 176.248 176.000 0.005 0.000 1.061 45 Q CA 0.247 56.050 55.803 0.000 0.000 0.927 45 Q CB 0.302 29.023 28.738 -0.028 0.000 1.154 45 Q HN 0.505 nan 8.270 nan 0.000 0.378 46 E N 2.651 122.860 120.200 0.015 0.000 2.354 46 E HA 0.257 4.607 4.350 -0.000 0.000 0.269 46 E C -0.640 175.979 176.600 0.031 0.000 1.036 46 E CA -0.183 56.237 56.400 0.032 0.000 0.876 46 E CB 1.251 30.971 29.700 0.033 0.000 1.009 46 E HN 0.481 nan 8.360 nan 0.000 0.416 47 V N -1.170 118.786 119.914 0.072 0.000 3.049 47 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 47 V C -0.319 175.894 176.094 0.198 0.000 1.148 47 V CA -1.088 61.269 62.300 0.096 0.000 0.990 47 V CB 1.876 33.733 31.823 0.057 0.000 1.039 47 V HN 0.666 nan 8.190 nan 0.000 0.430 48 S N 2.695 118.493 115.700 0.163 0.000 2.509 48 S HA 0.990 5.460 4.470 -0.000 0.000 0.297 48 S C -0.758 173.979 174.600 0.230 0.000 1.118 48 S CA -0.517 57.754 58.200 0.118 0.000 1.074 48 S CB 1.482 64.689 63.200 0.012 0.000 1.038 48 S HN 1.989 nan 8.310 nan 0.000 0.498 49 F N -1.605 118.335 119.950 -0.018 0.000 2.817 49 F HA 0.713 5.240 4.527 -0.000 0.000 0.317 49 F C -1.158 174.636 175.800 -0.009 0.000 1.168 49 F CA -1.050 56.939 58.000 -0.019 0.000 0.911 49 F CB 1.028 40.014 39.000 -0.023 0.000 1.337 49 F HN 0.663 nan 8.300 nan 0.000 0.464 50 E N 1.458 121.702 120.200 0.073 0.000 2.199 50 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 50 E C -1.391 175.317 176.600 0.179 0.000 0.899 50 E CA -0.858 55.542 56.400 -0.001 0.000 0.772 50 E CB 2.089 31.794 29.700 0.007 0.000 1.155 50 E HN 0.709 nan 8.360 nan 0.000 0.408 51 I N 4.498 125.138 120.570 0.118 0.000 2.371 51 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 51 I C 0.225 176.401 176.117 0.098 0.000 1.028 51 I CA -0.547 60.858 61.300 0.174 0.000 1.345 51 I CB 1.028 39.128 38.000 0.166 0.000 1.407 51 I HN 0.259 nan 8.210 nan 0.000 0.501 52 V N 3.678 123.650 119.914 0.096 0.000 2.960 52 V HA 0.527 4.647 4.120 -0.000 0.000 0.315 52 V C -0.675 175.451 176.094 0.053 0.000 1.087 52 V CA -0.850 61.485 62.300 0.060 0.000 0.982 52 V CB 2.029 33.881 31.823 0.047 0.000 1.039 52 V HN 0.570 nan 8.190 nan 0.000 0.437 53 Q N 2.377 122.197 119.800 0.034 0.000 2.430 53 Q HA 0.543 4.883 4.340 -0.000 0.000 0.245 53 Q C 0.264 176.269 176.000 0.008 0.000 1.021 53 Q CA 0.261 56.077 55.803 0.023 0.000 0.867 53 Q CB 1.245 29.993 28.738 0.017 0.000 1.210 53 Q HN 1.142 nan 8.270 nan 0.000 0.487 54 G N 1.703 110.503 108.800 -0.000 0.000 2.522 54 G HA2 0.127 4.087 3.960 -0.000 0.000 0.304 54 G HA3 0.127 4.087 3.960 -0.000 0.000 0.304 54 G C 0.726 175.605 174.900 -0.036 0.000 1.210 54 G CA -0.531 44.557 45.100 -0.020 0.000 0.960 54 G HN 0.438 nan 8.290 nan 0.000 0.497 55 N N -0.602 118.069 118.700 -0.048 0.000 2.519 55 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 55 N C 1.589 177.057 175.510 -0.069 0.000 1.062 55 N CA 0.505 53.524 53.050 -0.052 0.000 0.910 55 N CB 0.166 38.622 38.487 -0.051 0.000 0.958 55 N HN 0.433 nan 8.380 nan 0.000 0.445 56 R N -0.314 120.127 120.500 -0.098 0.000 2.543 56 R HA 0.283 4.623 4.340 -0.000 0.000 0.323 56 R C 0.527 176.767 176.300 -0.100 0.000 1.002 56 R CA 0.149 56.175 56.100 -0.124 0.000 1.106 56 R CB 0.742 30.913 30.300 -0.214 0.000 1.280 56 R HN 0.123 nan 8.270 nan 0.000 0.549 57 G N 1.591 110.355 108.800 -0.059 0.000 2.466 57 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.316 57 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.316 57 G C -2.842 172.058 174.900 -0.001 0.000 1.270 57 G CA -1.318 43.770 45.100 -0.021 0.000 0.982 57 G HN -0.102 nan 8.290 nan 0.000 0.506 58 P HA 0.308 nan 4.420 nan 0.000 0.265 58 P C -0.202 177.152 177.300 0.090 0.000 1.187 58 P CA 0.609 63.750 63.100 0.069 0.000 0.766 58 P CB 0.687 32.446 31.700 0.097 0.000 0.820 59 Q N 0.543 120.403 119.800 0.099 0.000 2.462 59 Q HA 0.660 5.000 4.340 -0.000 0.000 0.285 59 Q C -1.186 174.876 176.000 0.103 0.000 1.035 59 Q CA -1.079 54.794 55.803 0.117 0.000 0.799 59 Q CB 2.621 31.424 28.738 0.108 0.000 1.452 59 Q HN 0.459 nan 8.270 nan 0.000 0.404 60 A N 0.821 123.663 122.820 0.036 0.000 2.363 60 A HA 0.770 5.090 4.320 -0.000 0.000 0.270 60 A C -0.786 176.838 177.584 0.067 0.000 1.121 60 A CA 0.150 52.210 52.037 0.038 0.000 0.800 60 A CB 0.512 19.375 19.000 -0.227 0.000 1.052 60 A HN 0.612 nan 8.150 nan 0.000 0.493 61 A N 2.225 125.121 122.820 0.127 0.000 2.423 61 A HA 0.701 5.021 4.320 -0.000 0.000 0.304 61 A C 0.401 178.039 177.584 0.089 0.000 1.104 61 A CA -0.288 51.795 52.037 0.077 0.000 0.757 61 A CB 0.420 19.458 19.000 0.063 0.000 1.313 61 A HN 1.436 nan 8.150 nan 0.000 0.423 62 N N -0.156 118.571 118.700 0.044 0.000 2.714 62 N HA -0.133 4.607 4.740 -0.000 0.000 0.253 62 N C -0.763 174.785 175.510 0.063 0.000 1.024 62 N CA 0.170 53.243 53.050 0.038 0.000 0.726 62 N CB -0.641 37.866 38.487 0.033 0.000 0.908 62 N HN 0.468 nan 8.380 nan 0.000 0.542 63 V N 1.742 121.682 119.914 0.042 0.000 2.408 63 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 63 V C 0.711 176.811 176.094 0.010 0.000 1.047 63 V CA 0.225 62.553 62.300 0.047 0.000 0.937 63 V CB 1.419 33.219 31.823 -0.039 0.000 0.999 63 V HN 0.222 nan 8.190 nan 0.000 0.472 64 T N 5.158 119.734 114.554 0.035 0.000 2.863 64 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 64 T C -0.275 174.426 174.700 0.003 0.000 1.009 64 T CA -0.889 61.214 62.100 0.005 0.000 0.989 64 T CB 1.511 70.384 68.868 0.007 0.000 1.004 64 T HN 0.555 nan 8.240 nan 0.000 0.455 65 K N 2.143 122.532 120.400 -0.019 0.000 2.339 65 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 65 K C 0.103 176.699 176.600 -0.006 0.000 1.050 65 K CA -0.192 56.084 56.287 -0.019 0.000 0.956 65 K CB 0.762 33.243 32.500 -0.033 0.000 0.990 65 K HN 0.519 nan 8.250 nan 0.000 0.475 66 E N 2.012 122.214 120.200 0.004 0.000 2.229 66 E HA 0.220 4.570 4.350 -0.000 0.000 0.283 66 E C 0.015 176.616 176.600 0.002 0.000 1.030 66 E CA -0.478 55.926 56.400 0.006 0.000 0.836 66 E CB 1.066 30.774 29.700 0.014 0.000 1.068 66 E HN 0.667 nan 8.360 nan 0.000 0.401 67 A N 0.000 122.820 122.820 -0.000 0.000 2.254 67 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 67 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 67 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486