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 1hzc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQEGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQAVSFE 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 0.000 176.174 176.300 -0.211 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 Q N 0.938 120.514 119.800 -0.373 0.000 2.375 2 Q HA 0.500 4.840 4.340 -0.000 0.000 0.271 2 Q C -1.570 174.175 176.000 -0.424 0.000 1.074 2 Q CA -0.363 55.151 55.803 -0.481 0.000 0.808 2 Q CB 2.150 30.326 28.738 -0.937 0.000 1.327 2 Q HN 0.389 nan 8.270 nan 0.000 0.441 3 E N 1.608 121.709 120.200 -0.164 0.000 2.191 3 E HA 0.720 5.070 4.350 -0.000 0.000 0.274 3 E C -0.629 176.073 176.600 0.171 0.000 0.948 3 E CA -0.560 55.853 56.400 0.022 0.000 0.802 3 E CB 1.900 31.612 29.700 0.020 0.000 1.137 3 E HN 0.814 nan 8.360 nan 0.000 0.397 4 G N 1.223 110.196 108.800 0.287 0.000 2.663 4 G HA2 0.585 4.544 3.960 -0.000 0.000 0.299 4 G HA3 0.585 4.544 3.960 -0.000 0.000 0.299 4 G C -1.323 173.659 174.900 0.137 0.000 1.372 4 G CA -0.769 44.483 45.100 0.254 0.000 0.781 4 G HN 0.227 nan 8.290 nan 0.000 0.491 5 K N -0.117 120.337 120.400 0.090 0.000 2.397 5 K HA 0.575 4.895 4.320 -0.000 0.000 0.253 5 K C -0.639 175.976 176.600 0.024 0.000 0.932 5 K CA -0.735 55.583 56.287 0.051 0.000 0.795 5 K CB 2.990 35.526 32.500 0.059 0.000 1.159 5 K HN 0.274 nan 8.250 nan 0.000 0.424 6 V N 3.946 123.859 119.914 -0.002 0.000 2.540 6 V HA -0.060 4.060 4.120 -0.000 0.000 0.297 6 V C 1.563 177.689 176.094 0.053 0.000 1.024 6 V CA 0.359 62.650 62.300 -0.015 0.000 1.105 6 V CB 0.773 32.575 31.823 -0.034 0.000 0.938 6 V HN 0.797 nan 8.190 nan 0.000 0.482 7 K N 5.429 125.872 120.400 0.073 0.000 2.021 7 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 7 K C 0.363 177.154 176.600 0.317 0.000 1.047 7 K CA 1.091 57.488 56.287 0.183 0.000 0.943 7 K CB 0.317 32.957 32.500 0.233 0.000 0.725 7 K HN 0.829 nan 8.250 nan 0.000 0.439 8 W N -1.829 119.565 121.300 0.157 0.000 3.153 8 W HA 0.469 5.128 4.660 -0.000 0.000 0.316 8 W C -2.170 174.487 176.519 0.229 0.000 1.255 8 W CA -1.187 56.251 57.345 0.155 0.000 1.192 8 W CB 0.294 29.829 29.460 0.125 0.000 1.400 8 W HN -0.110 nan 8.180 nan 0.000 0.568 9 F N 3.180 123.281 119.950 0.251 0.000 2.605 9 F HA 0.297 4.824 4.527 -0.000 0.000 0.320 9 F C -1.153 174.761 175.800 0.189 0.000 1.159 9 F CA -0.578 57.438 58.000 0.028 0.000 0.999 9 F CB 1.504 40.444 39.000 -0.100 0.000 1.258 9 F HN 0.380 nan 8.300 nan 0.000 0.464 10 N N 4.405 122.936 118.700 -0.281 0.000 2.439 10 N HA 0.113 4.853 4.740 -0.000 0.000 0.249 10 N C 0.178 175.471 175.510 -0.362 0.000 1.003 10 N CA -0.213 52.733 53.050 -0.173 0.000 0.942 10 N CB 0.774 39.189 38.487 -0.120 0.000 1.115 10 N HN 0.799 nan 8.380 nan 0.000 0.505 11 N N 2.882 121.555 118.700 -0.045 0.000 2.515 11 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 11 N C 0.961 176.407 175.510 -0.107 0.000 1.109 11 N CA 0.645 53.709 53.050 0.024 0.000 0.903 11 N CB 0.112 38.656 38.487 0.095 0.000 0.969 11 N HN 0.684 nan 8.380 nan 0.000 0.450 12 E N 0.647 120.758 120.200 -0.147 0.000 2.102 12 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 12 E C 1.251 177.731 176.600 -0.199 0.000 0.971 12 E CA 0.517 56.827 56.400 -0.150 0.000 0.821 12 E CB 0.158 29.791 29.700 -0.112 0.000 0.777 12 E HN 0.295 nan 8.360 nan 0.000 0.460 13 K N -0.682 119.542 120.400 -0.294 0.000 2.228 13 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 13 K C 0.954 177.338 176.600 -0.360 0.000 1.051 13 K CA 0.648 56.713 56.287 -0.370 0.000 0.960 13 K CB 0.333 32.411 32.500 -0.705 0.000 0.743 13 K HN 0.281 nan 8.250 nan 0.000 0.458 14 G N 1.356 109.882 108.800 -0.458 0.000 2.171 14 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.238 14 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.238 14 G C -0.411 174.321 174.900 -0.280 0.000 1.039 14 G CA 0.604 45.534 45.100 -0.283 0.000 0.759 14 G HN 0.386 nan 8.290 nan 0.000 0.501 15 Y N -3.350 116.468 120.300 -0.804 0.000 2.689 15 Y HA 0.829 5.379 4.550 0.000 0.000 0.333 15 Y C 0.437 175.607 175.900 -1.218 0.000 1.208 15 Y CA -1.024 56.596 58.100 -0.799 0.000 1.055 15 Y CB 0.686 38.994 38.460 -0.253 0.000 1.304 15 Y HN 1.142 nan 8.280 nan 0.000 0.455 16 G N 0.038 108.345 108.800 -0.823 0.000 2.500 16 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 16 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 16 G C -2.486 171.704 174.900 -1.183 0.000 1.242 16 G CA -0.978 43.306 45.100 -1.360 0.000 0.859 16 G HN 0.552 nan 8.290 nan 0.000 0.481 17 F N -0.358 118.987 119.950 -1.009 0.000 2.588 17 F HA 0.693 5.220 4.527 -0.000 0.000 0.310 17 F C -0.015 175.587 175.800 -0.330 0.000 1.082 17 F CA -0.645 57.069 58.000 -0.477 0.000 0.929 17 F CB 2.412 41.278 39.000 -0.224 0.000 1.254 17 F HN 0.242 nan 8.300 nan 0.000 0.455 18 I N 2.086 122.605 120.570 -0.086 0.000 2.354 18 I HA 0.292 4.461 4.170 -0.000 0.000 0.292 18 I C -0.445 175.693 176.117 0.034 0.000 0.989 18 I CA -0.674 60.554 61.300 -0.120 0.000 1.188 18 I CB 1.545 39.293 38.000 -0.420 0.000 1.342 18 I HN 0.601 nan 8.210 nan 0.000 0.457 19 E N 6.583 126.823 120.200 0.067 0.000 2.283 19 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 19 E C -0.903 175.770 176.600 0.123 0.000 1.027 19 E CA -0.799 55.663 56.400 0.103 0.000 0.843 19 E CB 1.838 31.597 29.700 0.098 0.000 1.062 19 E HN 0.383 nan 8.360 nan 0.000 0.401 20 V N -0.274 119.721 119.914 0.135 0.000 2.656 20 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 20 V C -0.354 175.799 176.094 0.099 0.000 1.051 20 V CA -1.179 61.209 62.300 0.147 0.000 0.893 20 V CB 1.546 33.484 31.823 0.193 0.000 0.999 20 V HN 0.748 nan 8.190 nan 0.000 0.426 21 E N 3.001 123.250 120.200 0.081 0.000 2.366 21 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 21 E C 1.187 177.818 176.600 0.052 0.000 1.015 21 E CA 0.515 56.950 56.400 0.058 0.000 0.906 21 E CB 0.788 30.516 29.700 0.046 0.000 0.979 21 E HN 1.586 nan 8.360 nan 0.000 0.443 22 G N 2.651 111.479 108.800 0.046 0.000 2.203 22 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 22 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 22 G C 0.334 175.262 174.900 0.046 0.000 1.012 22 G CA 0.127 45.251 45.100 0.040 0.000 0.749 22 G HN 0.856 nan 8.290 nan 0.000 0.512 23 G N -1.551 107.285 108.800 0.061 0.000 2.695 23 G HA2 0.714 4.674 3.960 -0.000 0.000 0.290 23 G HA3 0.714 4.674 3.960 -0.000 0.000 0.290 23 G C -0.212 174.738 174.900 0.083 0.000 1.410 23 G CA 0.345 45.487 45.100 0.070 0.000 0.844 23 G HN 0.827 nan 8.290 nan 0.000 0.478 24 S N 0.513 116.266 115.700 0.088 0.000 2.572 24 S HA 0.249 4.719 4.470 -0.000 0.000 0.279 24 S C -0.126 174.556 174.600 0.137 0.000 1.341 24 S CA -0.412 57.846 58.200 0.097 0.000 1.043 24 S CB 0.709 63.968 63.200 0.098 0.000 0.887 24 S HN 0.508 nan 8.310 nan 0.000 0.516 25 D N 1.385 121.865 120.400 0.134 0.000 2.472 25 D HA 0.178 4.818 4.640 -0.000 0.000 0.237 25 D C -0.355 176.144 176.300 0.332 0.000 1.141 25 D CA 0.207 54.330 54.000 0.206 0.000 0.875 25 D CB 0.452 41.333 40.800 0.135 0.000 1.192 25 D HN 0.118 nan 8.370 nan 0.000 0.450 26 V N 3.373 123.466 119.914 0.298 0.000 2.417 26 V HA 0.173 4.293 4.120 -0.000 0.000 0.291 26 V C 0.056 176.168 176.094 0.029 0.000 1.024 26 V CA -1.021 61.401 62.300 0.203 0.000 0.861 26 V CB 1.186 33.061 31.823 0.087 0.000 0.985 26 V HN 0.370 nan 8.190 nan 0.000 0.436 27 F N 5.695 125.486 119.950 -0.265 0.000 2.572 27 F HA 0.410 4.937 4.527 -0.000 0.000 0.370 27 F C 0.046 175.569 175.800 -0.463 0.000 1.103 27 F CA 0.414 57.922 58.000 -0.819 0.000 1.286 27 F CB 0.876 39.513 39.000 -0.605 0.000 1.105 27 F HN 0.329 nan 8.300 nan 0.000 0.583 28 V N 7.321 126.462 119.914 -1.288 0.000 2.577 28 V HA 0.323 4.443 4.120 -0.000 0.000 0.303 28 V C -1.178 174.386 176.094 -0.884 0.000 1.042 28 V CA -0.495 61.320 62.300 -0.809 0.000 0.872 28 V CB 1.272 32.815 31.823 -0.466 0.000 0.998 28 V HN 0.900 nan 8.190 nan 0.000 0.423 29 H N 5.432 124.146 119.070 -0.592 0.000 2.502 29 H HA 0.291 4.847 4.556 0.000 0.000 0.338 29 H C 0.781 176.097 175.328 -0.020 0.000 1.155 29 H CA 0.128 56.036 56.048 -0.234 0.000 1.237 29 H CB 1.840 31.544 29.762 -0.096 0.000 1.534 29 H HN 0.808 nan 8.280 nan 0.000 0.523 30 F N 1.563 121.290 119.950 -0.372 0.000 2.269 30 F HA -0.145 4.382 4.527 0.000 0.000 0.301 30 F C 2.070 177.832 175.800 -0.064 0.000 1.082 30 F CA 1.122 59.053 58.000 -0.115 0.000 1.360 30 F CB -0.877 38.080 39.000 -0.073 0.000 1.041 30 F HN 0.437 nan 8.300 nan 0.000 0.512 31 T N -1.952 112.150 114.554 -0.752 0.000 3.007 31 T HA 0.125 4.475 4.350 -0.000 0.000 0.270 31 T C 1.815 176.435 174.700 -0.134 0.000 1.107 31 T CA 0.697 62.544 62.100 -0.422 0.000 1.118 31 T CB -0.632 68.042 68.868 -0.323 0.000 0.889 31 T HN 0.428 nan 8.240 nan 0.000 0.506 32 A N 0.760 123.532 122.820 -0.080 0.000 2.178 32 A HA 0.449 4.769 4.320 -0.000 0.000 0.211 32 A C 0.986 178.547 177.584 -0.039 0.000 1.157 32 A CA -0.298 51.714 52.037 -0.043 0.000 0.780 32 A CB -0.408 18.570 19.000 -0.038 0.000 0.828 32 A HN 0.622 nan 8.150 nan 0.000 0.476 33 I N 1.524 122.068 120.570 -0.044 0.000 2.496 33 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 33 I C 0.073 176.176 176.117 -0.023 0.000 1.080 33 I CA -0.327 60.944 61.300 -0.048 0.000 1.404 33 I CB 0.731 38.690 38.000 -0.068 0.000 1.403 33 I HN 0.286 nan 8.210 nan 0.000 0.539 34 Q N 4.081 123.867 119.800 -0.025 0.000 2.212 34 Q HA 0.686 5.026 4.340 -0.000 0.000 0.238 34 Q C 0.340 176.326 176.000 -0.022 0.000 0.955 34 Q CA -0.289 55.505 55.803 -0.016 0.000 0.906 34 Q CB 1.698 30.429 28.738 -0.011 0.000 1.215 34 Q HN 0.925 nan 8.270 nan 0.000 0.478 35 G N 0.848 109.635 108.800 -0.022 0.000 2.603 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 35 G C -0.165 174.710 174.900 -0.042 0.000 1.286 35 G CA -0.545 44.536 45.100 -0.031 0.000 0.871 35 G HN 0.478 nan 8.290 nan 0.000 0.568 36 E N 0.039 120.204 120.200 -0.058 0.000 2.474 36 E HA 0.206 4.555 4.350 -0.000 0.000 0.195 36 E C 1.712 178.227 176.600 -0.140 0.000 1.039 36 E CA 0.785 57.134 56.400 -0.085 0.000 0.881 36 E CB 0.295 29.945 29.700 -0.083 0.000 0.970 36 E HN 0.878 nan 8.360 nan 0.000 0.486 37 G N 0.126 108.854 108.800 -0.121 0.000 2.653 37 G HA2 0.207 4.167 3.960 -0.000 0.000 0.265 37 G HA3 0.207 4.167 3.960 -0.000 0.000 0.265 37 G C -0.239 174.558 174.900 -0.171 0.000 1.237 37 G CA -0.649 44.349 45.100 -0.169 0.000 0.946 37 G HN 0.001 nan 8.290 nan 0.000 0.522 38 F N -0.112 119.822 119.950 -0.027 0.000 2.629 38 F HA 0.084 4.611 4.527 -0.000 0.000 0.377 38 F C 1.408 177.184 175.800 -0.040 0.000 1.101 38 F CA 0.212 58.194 58.000 -0.029 0.000 1.301 38 F CB 0.735 39.713 39.000 -0.037 0.000 1.062 38 F HN 0.016 nan 8.300 nan 0.000 0.583 39 K N 2.815 123.320 120.400 0.175 0.000 2.278 39 K HA 0.147 4.467 4.320 -0.000 0.000 0.237 39 K C -0.051 176.581 176.600 0.054 0.000 1.229 39 K CA 0.036 56.392 56.287 0.116 0.000 1.155 39 K CB 0.048 32.695 32.500 0.245 0.000 1.590 39 K HN 0.606 nan 8.250 nan 0.000 0.290 40 T N 0.587 115.091 114.554 -0.083 0.000 2.864 40 T HA 0.736 5.086 4.350 -0.000 0.000 0.299 40 T C -1.269 173.120 174.700 -0.519 0.000 1.166 40 T CA -0.630 61.299 62.100 -0.284 0.000 1.007 40 T CB 1.123 69.965 68.868 -0.044 0.000 1.219 40 T HN 0.268 nan 8.240 nan 0.000 0.506 41 L N 1.882 122.583 121.223 -0.871 0.000 2.359 41 L HA 0.700 5.040 4.340 -0.000 0.000 0.256 41 L C -0.745 175.994 176.870 -0.220 0.000 1.026 41 L CA -1.056 53.436 54.840 -0.580 0.000 0.828 41 L CB 2.441 44.043 42.059 -0.761 0.000 1.406 41 L HN 0.779 nan 8.230 nan 0.000 0.413 42 E N -0.198 119.950 120.200 -0.087 0.000 2.369 42 E HA 0.339 4.689 4.350 -0.000 0.000 0.270 42 E C -1.148 175.482 176.600 0.051 0.000 0.909 42 E CA -0.927 55.491 56.400 0.029 0.000 0.775 42 E CB 2.248 31.962 29.700 0.024 0.000 1.270 42 E HN 0.519 nan 8.360 nan 0.000 0.445 43 E N 0.510 120.773 120.200 0.105 0.000 2.608 43 E HA 0.037 4.387 4.350 -0.000 0.000 0.259 43 E C 0.704 177.344 176.600 0.067 0.000 0.951 43 E CA 1.618 58.084 56.400 0.110 0.000 0.945 43 E CB -0.091 29.689 29.700 0.133 0.000 0.916 43 E HN 0.861 nan 8.360 nan 0.000 0.477 44 G N 3.317 112.154 108.800 0.061 0.000 2.225 44 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.254 44 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.254 44 G C 0.290 175.206 174.900 0.027 0.000 0.988 44 G CA 0.463 45.590 45.100 0.045 0.000 0.625 44 G HN 0.652 nan 8.290 nan 0.000 0.527 45 Q N 1.023 120.830 119.800 0.012 0.000 2.330 45 Q HA 0.565 4.905 4.340 -0.000 0.000 0.279 45 Q C 0.727 176.726 176.000 -0.001 0.000 1.024 45 Q CA 0.368 56.167 55.803 -0.006 0.000 0.900 45 Q CB 0.534 29.250 28.738 -0.037 0.000 1.221 45 Q HN 1.033 nan 8.270 nan 0.000 0.396 46 A N 3.607 126.432 122.820 0.007 0.000 2.401 46 A HA 0.509 4.829 4.320 -0.000 0.000 0.259 46 A C -0.586 177.011 177.584 0.021 0.000 1.103 46 A CA -0.268 51.782 52.037 0.023 0.000 0.789 46 A CB 0.304 19.319 19.000 0.024 0.000 1.035 46 A HN 0.704 nan 8.150 nan 0.000 0.491 47 V N 0.228 120.175 119.914 0.055 0.000 3.049 47 V HA 0.897 5.017 4.120 -0.000 0.000 0.309 47 V C -0.173 176.028 176.094 0.178 0.000 1.148 47 V CA -0.213 62.133 62.300 0.078 0.000 0.990 47 V CB 1.498 33.340 31.823 0.032 0.000 1.039 47 V HN 1.338 nan 8.190 nan 0.000 0.430 48 S N 2.358 118.159 115.700 0.168 0.000 2.537 48 S HA 1.002 5.472 4.470 -0.000 0.000 0.301 48 S C -0.800 173.961 174.600 0.268 0.000 1.092 48 S CA -0.513 57.783 58.200 0.160 0.000 1.048 48 S CB 1.639 64.862 63.200 0.038 0.000 1.053 48 S HN 2.134 nan 8.310 nan 0.000 0.501 49 F N -1.531 118.408 119.950 -0.018 0.000 2.807 49 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 49 F C -1.164 174.629 175.800 -0.012 0.000 1.162 49 F CA -1.047 56.941 58.000 -0.020 0.000 0.910 49 F CB 0.892 39.876 39.000 -0.027 0.000 1.314 49 F HN 0.735 nan 8.300 nan 0.000 0.454 50 E N 1.527 121.768 120.200 0.068 0.000 2.202 50 E HA 0.637 4.987 4.350 -0.000 0.000 0.272 50 E C -1.360 175.329 176.600 0.149 0.000 0.951 50 E CA -0.919 55.472 56.400 -0.015 0.000 0.813 50 E CB 1.726 31.432 29.700 0.010 0.000 1.151 50 E HN 0.685 nan 8.360 nan 0.000 0.398 51 I N 4.507 125.129 120.570 0.087 0.000 2.331 51 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 51 I C -0.143 176.024 176.117 0.085 0.000 0.998 51 I CA -0.773 60.618 61.300 0.151 0.000 1.267 51 I CB 1.198 39.281 38.000 0.137 0.000 1.386 51 I HN 0.330 nan 8.210 nan 0.000 0.476 52 V N 3.323 123.289 119.914 0.086 0.000 3.001 52 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 52 V C -0.733 175.390 176.094 0.049 0.000 1.099 52 V CA -0.887 61.444 62.300 0.052 0.000 0.989 52 V CB 2.010 33.857 31.823 0.040 0.000 1.040 52 V HN 0.570 nan 8.190 nan 0.000 0.434 53 Q N 1.966 121.784 119.800 0.031 0.000 2.331 53 Q HA 0.628 4.968 4.340 -0.000 0.000 0.257 53 Q C 0.211 176.216 176.000 0.009 0.000 0.957 53 Q CA 0.253 56.069 55.803 0.022 0.000 0.923 53 Q CB 1.498 30.245 28.738 0.016 0.000 1.212 53 Q HN 1.153 nan 8.270 nan 0.000 0.443 54 G N 1.616 110.416 108.800 0.001 0.000 2.705 54 G HA2 0.202 4.162 3.960 -0.000 0.000 0.299 54 G HA3 0.202 4.162 3.960 -0.000 0.000 0.299 54 G C 0.570 175.451 174.900 -0.032 0.000 1.315 54 G CA -0.580 44.509 45.100 -0.019 0.000 1.045 54 G HN 0.428 nan 8.290 nan 0.000 0.517 55 N N -0.610 118.062 118.700 -0.046 0.000 2.453 55 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 55 N C 1.798 177.272 175.510 -0.061 0.000 1.041 55 N CA 0.482 53.503 53.050 -0.048 0.000 0.900 55 N CB 0.115 38.572 38.487 -0.050 0.000 0.961 55 N HN 0.412 nan 8.380 nan 0.000 0.443 56 R N -0.251 120.198 120.500 -0.085 0.000 2.362 56 R HA 0.292 4.632 4.340 -0.000 0.000 0.227 56 R C 0.697 176.954 176.300 -0.073 0.000 0.905 56 R CA 0.272 56.310 56.100 -0.104 0.000 1.067 56 R CB 0.586 30.771 30.300 -0.191 0.000 1.078 56 R HN 0.143 nan 8.270 nan 0.000 0.516 57 G N 1.462 110.238 108.800 -0.040 0.000 2.352 57 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.324 57 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.324 57 G C -2.893 172.019 174.900 0.018 0.000 1.249 57 G CA -1.273 43.824 45.100 -0.005 0.000 1.053 57 G HN -0.107 nan 8.290 nan 0.000 0.492 58 P HA 0.357 nan 4.420 nan 0.000 0.268 58 P C -0.329 177.035 177.300 0.107 0.000 1.205 58 P CA 0.404 63.553 63.100 0.082 0.000 0.771 58 P CB 0.932 32.695 31.700 0.105 0.000 0.858 59 Q N 1.076 120.945 119.800 0.114 0.000 2.534 59 Q HA 0.761 5.101 4.340 -0.000 0.000 0.290 59 Q C -1.616 174.447 176.000 0.105 0.000 0.991 59 Q CA -1.388 54.496 55.803 0.135 0.000 0.783 59 Q CB 1.444 30.291 28.738 0.182 0.000 1.470 59 Q HN 0.338 nan 8.270 nan 0.000 0.406 60 A N 0.654 123.492 122.820 0.029 0.000 2.354 60 A HA 0.796 5.116 4.320 -0.000 0.000 0.269 60 A C -0.524 177.097 177.584 0.061 0.000 1.109 60 A CA 0.232 52.299 52.037 0.051 0.000 0.800 60 A CB 0.655 19.530 19.000 -0.208 0.000 1.045 60 A HN 0.868 nan 8.150 nan 0.000 0.489 61 A N 1.629 124.524 122.820 0.125 0.000 2.423 61 A HA 0.696 5.016 4.320 -0.000 0.000 0.304 61 A C 0.362 178.001 177.584 0.092 0.000 1.104 61 A CA -0.223 51.859 52.037 0.075 0.000 0.757 61 A CB 0.457 19.492 19.000 0.057 0.000 1.313 61 A HN 1.487 nan 8.150 nan 0.000 0.423 62 N N -0.120 118.609 118.700 0.048 0.000 2.714 62 N HA -0.134 4.606 4.740 -0.000 0.000 0.253 62 N C -0.721 174.831 175.510 0.070 0.000 1.024 62 N CA 0.191 53.268 53.050 0.044 0.000 0.726 62 N CB -0.655 37.854 38.487 0.037 0.000 0.908 62 N HN 0.483 nan 8.380 nan 0.000 0.542 63 V N 2.074 122.015 119.914 0.045 0.000 2.427 63 V HA 0.207 4.327 4.120 -0.000 0.000 0.268 63 V C 0.639 176.740 176.094 0.010 0.000 1.046 63 V CA -0.152 62.171 62.300 0.039 0.000 0.970 63 V CB 1.378 33.170 31.823 -0.052 0.000 1.001 63 V HN 0.093 nan 8.190 nan 0.000 0.476 64 V N 6.207 126.141 119.914 0.034 0.000 2.384 64 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 64 V C 0.321 176.416 176.094 0.003 0.000 1.020 64 V CA -1.080 61.226 62.300 0.010 0.000 0.850 64 V CB 1.582 33.415 31.823 0.016 0.000 0.987 64 V HN 0.793 nan 8.190 nan 0.000 0.436 65 K N 4.463 124.851 120.400 -0.021 0.000 2.383 65 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 65 K C 0.077 176.671 176.600 -0.010 0.000 1.051 65 K CA 0.028 56.299 56.287 -0.026 0.000 0.974 65 K CB 0.926 33.400 32.500 -0.043 0.000 0.968 65 K HN 0.687 nan 8.250 nan 0.000 0.475 66 E N 0.000 120.199 120.200 -0.002 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.402 56.400 0.003 0.000 0.976 66 E CB 0.000 29.707 29.700 0.013 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440