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 1zs4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSHMANKRNE ALRIESALLN KIAMLGTEKT AEAVGVDKSQ ISRWKRDWIP DATA SEQUENCE KFSMLLAVLE WGVVDDDMAR LARQVAAILT NK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.876 174.900 -0.040 0.000 0.946 0 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 1 S N -0.711 114.962 115.700 -0.045 0.000 2.615 1 S HA 0.810 5.280 4.470 0.000 0.000 0.269 1 S C -0.988 173.577 174.600 -0.059 0.000 1.161 1 S CA -0.831 57.296 58.200 -0.121 0.000 0.817 1 S CB 1.678 64.804 63.200 -0.124 0.000 1.131 1 S HN 1.506 nan 8.310 nan 0.000 0.467 2 H N -0.262 118.822 119.070 0.023 0.000 2.621 2 H HA 0.629 5.185 4.556 0.000 0.000 0.360 2 H C -0.492 174.859 175.328 0.037 0.000 1.163 2 H CA -1.190 54.876 56.048 0.030 0.000 1.194 2 H CB 0.967 30.748 29.762 0.032 0.000 1.649 2 H HN 0.612 nan 8.280 nan 0.000 0.532 3 M N 1.426 121.161 119.600 0.226 0.000 2.232 3 M HA 0.286 4.766 4.480 0.000 0.000 0.321 3 M C 0.706 177.155 176.300 0.249 0.000 1.101 3 M CA -0.299 55.104 55.300 0.171 0.000 1.181 3 M CB 0.696 33.379 32.600 0.138 0.000 1.432 3 M HN 0.742 nan 8.290 nan 0.000 0.457 4 A N 2.373 125.310 122.820 0.195 0.000 2.445 4 A HA 0.369 4.689 4.320 0.000 0.000 0.242 4 A C -0.325 177.501 177.584 0.402 0.000 1.075 4 A CA -0.417 51.772 52.037 0.254 0.000 0.777 4 A CB -0.288 18.797 19.000 0.142 0.000 1.013 4 A HN 0.938 nan 8.150 nan 0.000 0.493 5 N N 0.087 119.017 118.700 0.384 0.000 2.405 5 N HA 0.404 5.144 4.740 0.000 0.000 0.285 5 N C -0.059 175.541 175.510 0.149 0.000 1.262 5 N CA -0.926 52.290 53.050 0.276 0.000 0.773 5 N CB 1.238 39.775 38.487 0.083 0.000 1.490 5 N HN 0.427 nan 8.380 nan 0.000 0.486 6 K N -0.084 120.132 120.400 -0.308 0.000 2.063 6 K HA -0.169 4.151 4.320 0.000 0.000 0.208 6 K C 1.792 178.331 176.600 -0.101 0.000 1.048 6 K CA 1.714 57.768 56.287 -0.388 0.000 0.928 6 K CB -0.171 31.952 32.500 -0.629 0.000 0.713 6 K HN 0.643 nan 8.250 nan 0.000 0.442 7 R N 0.725 121.177 120.500 -0.080 0.000 2.092 7 R HA -0.036 4.304 4.340 0.000 0.000 0.231 7 R C 1.594 177.905 176.300 0.018 0.000 1.119 7 R CA 1.572 57.653 56.100 -0.032 0.000 0.970 7 R CB -0.428 29.847 30.300 -0.042 0.000 0.864 7 R HN 0.066 nan 8.270 nan 0.000 0.440 8 N N 0.804 119.531 118.700 0.044 0.000 2.188 8 N HA -0.107 4.633 4.740 0.000 0.000 0.184 8 N C 1.551 177.126 175.510 0.110 0.000 1.018 8 N CA 1.116 54.213 53.050 0.078 0.000 0.858 8 N CB -0.143 38.406 38.487 0.104 0.000 0.989 8 N HN 0.302 nan 8.380 nan 0.000 0.426 9 E N 0.813 121.106 120.200 0.156 0.000 2.150 9 E HA -0.026 4.325 4.350 0.000 0.000 0.193 9 E C 1.804 178.482 176.600 0.131 0.000 0.985 9 E CA 0.614 57.124 56.400 0.183 0.000 0.814 9 E CB -0.203 29.695 29.700 0.330 0.000 0.752 9 E HN 0.318 nan 8.360 nan 0.000 0.466 10 A N 1.017 123.895 122.820 0.096 0.000 1.902 10 A HA -0.135 4.185 4.320 0.000 0.000 0.217 10 A C 2.373 179.999 177.584 0.070 0.000 1.181 10 A CA 1.025 53.108 52.037 0.076 0.000 0.623 10 A CB -0.675 18.352 19.000 0.044 0.000 0.818 10 A HN 0.188 nan 8.150 nan 0.000 0.443 11 L N -1.106 120.153 121.223 0.061 0.000 2.083 11 L HA -0.166 4.174 4.340 0.000 0.000 0.209 11 L C 2.790 179.698 176.870 0.063 0.000 1.083 11 L CA 1.703 56.576 54.840 0.054 0.000 0.752 11 L CB -0.423 41.664 42.059 0.046 0.000 0.899 11 L HN 0.457 nan 8.230 nan 0.000 0.433 12 R N 0.640 121.184 120.500 0.074 0.000 2.081 12 R HA -0.150 4.190 4.340 0.000 0.000 0.235 12 R C 2.282 178.625 176.300 0.071 0.000 1.131 12 R CA 1.473 57.616 56.100 0.071 0.000 0.960 12 R CB -0.191 30.156 30.300 0.079 0.000 0.856 12 R HN 0.299 nan 8.270 nan 0.000 0.436 13 I N 0.541 121.160 120.570 0.082 0.000 2.252 13 I HA -0.220 3.950 4.170 0.000 0.000 0.245 13 I C 2.516 178.685 176.117 0.087 0.000 1.102 13 I CA 1.374 62.725 61.300 0.085 0.000 1.385 13 I CB -0.318 37.741 38.000 0.098 0.000 1.064 13 I HN 0.359 nan 8.210 nan 0.000 0.414 14 E N 0.572 120.824 120.200 0.086 0.000 2.077 14 E HA -0.269 4.082 4.350 0.000 0.000 0.193 14 E C 2.269 178.915 176.600 0.076 0.000 0.989 14 E CA 1.651 58.103 56.400 0.088 0.000 0.800 14 E CB -0.027 29.716 29.700 0.072 0.000 0.746 14 E HN 0.320 nan 8.360 nan 0.000 0.452 15 S N -0.343 115.395 115.700 0.064 0.000 2.356 15 S HA -0.164 4.306 4.470 0.000 0.000 0.223 15 S C 2.050 176.683 174.600 0.056 0.000 1.032 15 S CA 1.371 59.604 58.200 0.055 0.000 1.005 15 S CB -0.394 62.835 63.200 0.048 0.000 0.867 15 S HN 0.459 nan 8.310 nan 0.000 0.449 16 A N 1.398 124.253 122.820 0.058 0.000 1.902 16 A HA 0.052 4.372 4.320 0.000 0.000 0.217 16 A C 2.264 179.886 177.584 0.062 0.000 1.181 16 A CA 1.496 53.566 52.037 0.055 0.000 0.623 16 A CB -0.831 18.201 19.000 0.053 0.000 0.818 16 A HN 0.579 nan 8.150 nan 0.000 0.443 17 L N -0.725 120.546 121.223 0.079 0.000 2.017 17 L HA -0.167 4.174 4.340 0.000 0.000 0.208 17 L C 2.588 179.515 176.870 0.094 0.000 1.073 17 L CA 1.121 56.018 54.840 0.095 0.000 0.745 17 L CB -0.545 41.592 42.059 0.130 0.000 0.894 17 L HN 0.368 nan 8.230 nan 0.000 0.432 18 L N -0.241 121.036 121.223 0.089 0.000 2.083 18 L HA -0.227 4.113 4.340 0.000 0.000 0.209 18 L C 2.301 179.208 176.870 0.061 0.000 1.083 18 L CA 1.359 56.247 54.840 0.080 0.000 0.752 18 L CB -0.580 41.521 42.059 0.070 0.000 0.899 18 L HN 0.379 nan 8.230 nan 0.000 0.433 19 N N 0.344 119.076 118.700 0.053 0.000 2.188 19 N HA -0.176 4.564 4.740 0.000 0.000 0.184 19 N C 1.760 177.295 175.510 0.041 0.000 1.018 19 N CA 1.273 54.348 53.050 0.042 0.000 0.858 19 N CB 0.099 38.608 38.487 0.037 0.000 0.989 19 N HN 0.148 nan 8.380 nan 0.000 0.426 20 K N -0.085 120.343 120.400 0.047 0.000 2.057 20 K HA -0.019 4.301 4.320 0.000 0.000 0.207 20 K C 1.921 178.547 176.600 0.045 0.000 1.049 20 K CA 1.151 57.465 56.287 0.044 0.000 0.931 20 K CB -0.106 32.422 32.500 0.048 0.000 0.714 20 K HN 0.259 nan 8.250 nan 0.000 0.440 21 I N 0.816 121.420 120.570 0.057 0.000 2.226 21 I HA -0.274 3.896 4.170 0.000 0.000 0.245 21 I C 2.439 178.578 176.117 0.036 0.000 1.100 21 I CA 1.087 62.419 61.300 0.053 0.000 1.374 21 I CB -0.319 37.724 38.000 0.073 0.000 1.057 21 I HN 0.157 nan 8.210 nan 0.000 0.413 22 A N 0.483 123.325 122.820 0.035 0.000 1.930 22 A HA -0.178 4.142 4.320 0.000 0.000 0.217 22 A C 2.330 179.926 177.584 0.020 0.000 1.175 22 A CA 1.320 53.372 52.037 0.025 0.000 0.627 22 A CB -0.359 18.657 19.000 0.026 0.000 0.815 22 A HN 0.265 nan 8.150 nan 0.000 0.443 23 M N -0.804 118.809 119.600 0.022 0.000 2.175 23 M HA 0.022 4.502 4.480 0.000 0.000 0.264 23 M C 2.175 178.484 176.300 0.015 0.000 1.063 23 M CA 1.091 56.401 55.300 0.018 0.000 1.119 23 M CB -1.129 31.483 32.600 0.019 0.000 1.377 23 M HN 0.491 nan 8.290 nan 0.000 0.415 24 L N -0.547 120.686 121.223 0.017 0.000 2.072 24 L HA 0.087 4.428 4.340 0.000 0.000 0.205 24 L C 0.516 177.392 176.870 0.009 0.000 1.079 24 L CA 0.835 55.683 54.840 0.014 0.000 0.752 24 L CB -0.066 42.003 42.059 0.017 0.000 0.906 24 L HN 0.484 nan 8.230 nan 0.000 0.436 25 G N -1.926 106.880 108.800 0.009 0.000 2.742 25 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 25 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 25 G C 0.114 175.013 174.900 -0.002 0.000 1.220 25 G CA -0.254 44.847 45.100 0.003 0.000 0.783 25 G HN 0.014 nan 8.290 nan 0.000 0.646 26 T N 0.708 115.258 114.554 -0.007 0.000 2.737 26 T HA -0.094 4.256 4.350 0.000 0.000 0.265 26 T C 2.166 176.844 174.700 -0.037 0.000 1.038 26 T CA 2.237 64.324 62.100 -0.021 0.000 1.144 26 T CB -0.172 68.683 68.868 -0.023 0.000 0.866 26 T HN 0.776 nan 8.240 nan 0.000 0.434 27 E N 1.405 121.586 120.200 -0.032 0.000 2.077 27 E HA -0.141 4.209 4.350 0.000 0.000 0.193 27 E C 2.123 178.704 176.600 -0.032 0.000 0.989 27 E CA 1.323 57.701 56.400 -0.037 0.000 0.800 27 E CB -0.138 29.546 29.700 -0.027 0.000 0.746 27 E HN 0.106 nan 8.360 nan 0.000 0.452 28 K N -0.137 120.251 120.400 -0.020 0.000 2.057 28 K HA -0.062 4.258 4.320 0.000 0.000 0.207 28 K C 2.286 178.877 176.600 -0.014 0.000 1.049 28 K CA 1.677 57.956 56.287 -0.014 0.000 0.931 28 K CB -0.853 31.643 32.500 -0.006 0.000 0.714 28 K HN 0.233 nan 8.250 nan 0.000 0.440 29 T N 1.392 115.937 114.554 -0.015 0.000 2.746 29 T HA -0.103 4.247 4.350 0.000 0.000 0.267 29 T C 1.951 176.630 174.700 -0.035 0.000 1.039 29 T CA 1.434 63.528 62.100 -0.010 0.000 1.142 29 T CB -0.208 68.661 68.868 0.002 0.000 0.866 29 T HN 0.325 nan 8.240 nan 0.000 0.444 30 A N 1.718 124.497 122.820 -0.068 0.000 1.883 30 A HA -0.178 4.142 4.320 0.000 0.000 0.217 30 A C 2.184 179.728 177.584 -0.066 0.000 1.186 30 A CA 1.820 53.793 52.037 -0.107 0.000 0.624 30 A CB -0.638 18.287 19.000 -0.124 0.000 0.822 30 A HN 0.579 nan 8.150 nan 0.000 0.444 31 E N -0.387 119.788 120.200 -0.043 0.000 2.085 31 E HA -0.157 4.194 4.350 0.000 0.000 0.194 31 E C 2.281 178.872 176.600 -0.016 0.000 0.994 31 E CA 1.093 57.477 56.400 -0.027 0.000 0.801 31 E CB -0.291 29.398 29.700 -0.019 0.000 0.743 31 E HN 0.638 nan 8.360 nan 0.000 0.453 32 A N 0.685 123.499 122.820 -0.010 0.000 1.929 32 A HA -0.091 4.229 4.320 0.000 0.000 0.216 32 A C 2.425 180.015 177.584 0.010 0.000 1.176 32 A CA 0.899 52.937 52.037 0.002 0.000 0.628 32 A CB -0.308 18.696 19.000 0.007 0.000 0.816 32 A HN 0.115 nan 8.150 nan 0.000 0.444 33 V N -0.968 118.952 119.914 0.010 0.000 2.591 33 V HA 0.187 4.307 4.120 0.000 0.000 0.249 33 V C 1.749 177.863 176.094 0.032 0.000 1.053 33 V CA 1.366 63.689 62.300 0.037 0.000 1.068 33 V CB -0.820 31.036 31.823 0.056 0.000 0.689 33 V HN 1.183 nan 8.190 nan 0.000 0.462 34 G N 0.573 109.373 108.800 0.000 0.000 2.167 34 G HA2 -0.109 3.852 3.960 0.000 0.000 0.194 34 G HA3 -0.109 3.852 3.960 0.000 0.000 0.194 34 G C -0.101 174.795 174.900 -0.006 0.000 1.027 34 G CA 0.219 45.321 45.100 0.003 0.000 0.717 34 G HN 1.130 nan 8.290 nan 0.000 0.501 35 V N -3.524 116.355 119.914 -0.059 0.000 3.167 35 V HA 0.888 5.008 4.120 0.000 0.000 0.310 35 V C 0.118 176.137 176.094 -0.125 0.000 1.207 35 V CA -0.820 61.425 62.300 -0.092 0.000 1.059 35 V CB 1.670 33.381 31.823 -0.186 0.000 1.079 35 V HN 0.242 nan 8.190 nan 0.000 0.446 36 D N 0.139 120.465 120.400 -0.124 0.000 2.344 36 D HA 0.266 4.906 4.640 0.000 0.000 0.244 36 D C 1.381 177.585 176.300 -0.159 0.000 1.134 36 D CA 0.195 54.129 54.000 -0.109 0.000 0.930 36 D CB 1.423 42.178 40.800 -0.075 0.000 1.175 36 D HN 0.802 nan 8.370 nan 0.000 0.437 37 K N 0.197 120.527 120.400 -0.117 0.000 2.209 37 K HA -0.151 4.169 4.320 0.000 0.000 0.204 37 K C 1.626 178.147 176.600 -0.132 0.000 1.048 37 K CA 1.355 57.569 56.287 -0.121 0.000 0.940 37 K CB -0.234 32.221 32.500 -0.075 0.000 0.729 37 K HN 0.326 nan 8.250 nan 0.000 0.451 38 S N 0.494 116.129 115.700 -0.110 0.000 2.423 38 S HA -0.144 4.326 4.470 0.000 0.000 0.231 38 S C 1.936 176.455 174.600 -0.135 0.000 1.014 38 S CA 0.782 58.929 58.200 -0.088 0.000 0.965 38 S CB -0.083 63.088 63.200 -0.049 0.000 0.785 38 S HN 0.246 nan 8.310 nan 0.000 0.495 39 Q N 1.021 120.674 119.800 -0.245 0.000 2.062 39 Q HA 0.217 4.557 4.340 0.000 0.000 0.196 39 Q C 2.179 177.703 176.000 -0.793 0.000 0.967 39 Q CA 1.053 56.577 55.803 -0.464 0.000 0.832 39 Q CB -0.498 27.909 28.738 -0.551 0.000 0.899 39 Q HN 0.465 nan 8.270 nan 0.000 0.442 40 I N -0.028 120.143 120.570 -0.664 0.000 2.208 40 I HA -0.248 3.922 4.170 0.000 0.000 0.245 40 I C 2.230 178.257 176.117 -0.150 0.000 1.097 40 I CA 1.361 62.386 61.300 -0.458 0.000 1.363 40 I CB -1.488 36.356 38.000 -0.260 0.000 1.051 40 I HN 0.185 nan 8.210 nan 0.000 0.413 41 S N 0.661 116.289 115.700 -0.120 0.000 2.353 41 S HA -0.201 4.269 4.470 0.000 0.000 0.222 41 S C 2.212 176.828 174.600 0.026 0.000 1.035 41 S CA 1.445 59.628 58.200 -0.029 0.000 1.025 41 S CB -0.093 63.086 63.200 -0.035 0.000 0.902 41 S HN 0.384 nan 8.310 nan 0.000 0.440 42 R N -0.871 119.645 120.500 0.026 0.000 2.115 42 R HA -0.039 4.301 4.340 0.000 0.000 0.230 42 R C 2.047 178.505 176.300 0.264 0.000 1.111 42 R CA 1.394 57.563 56.100 0.115 0.000 0.976 42 R CB -0.285 30.088 30.300 0.122 0.000 0.870 42 R HN 0.487 nan 8.270 nan 0.000 0.445 43 W N 1.649 123.016 121.300 0.111 0.000 2.374 43 W HA -0.089 4.572 4.660 0.002 0.000 0.288 43 W C 1.676 178.245 176.519 0.084 0.000 1.218 43 W CA 0.588 58.040 57.345 0.179 0.000 1.245 43 W CB -0.460 29.144 29.460 0.240 0.000 1.126 43 W HN 0.066 nan 8.180 nan 0.000 0.545 44 K N -0.175 120.388 120.400 0.273 0.000 2.152 44 K HA -0.201 4.119 4.320 0.000 0.000 0.206 44 K C 2.155 178.803 176.600 0.080 0.000 1.048 44 K CA 1.613 57.996 56.287 0.159 0.000 0.933 44 K CB -0.210 32.354 32.500 0.107 0.000 0.721 44 K HN 0.115 nan 8.250 nan 0.000 0.447 45 R N 0.575 121.106 120.500 0.052 0.000 2.105 45 R HA -0.055 4.285 4.340 0.000 0.000 0.214 45 R C 1.037 177.267 176.300 -0.118 0.000 1.091 45 R CA 1.116 57.202 56.100 -0.023 0.000 1.007 45 R CB 0.274 30.563 30.300 -0.018 0.000 0.912 45 R HN 0.050 nan 8.270 nan 0.000 0.450 46 D N -1.106 119.201 120.400 -0.154 0.000 2.249 46 D HA -0.074 4.566 4.640 0.000 0.000 0.205 46 D C 0.943 176.705 176.300 -0.897 0.000 0.962 46 D CA 0.950 54.666 54.000 -0.473 0.000 0.860 46 D CB 0.123 40.660 40.800 -0.438 0.000 0.955 46 D HN 0.348 nan 8.370 nan 0.000 0.505 47 W N -0.319 120.799 121.300 -0.302 0.000 3.231 47 W HA 0.239 4.899 4.660 -0.001 0.000 0.234 47 W C 1.907 177.956 176.519 -0.785 0.000 1.099 47 W CA -0.429 56.468 57.345 -0.745 0.000 1.467 47 W CB 0.267 29.003 29.460 -1.206 0.000 0.800 47 W HN -0.254 nan 8.180 nan 0.000 0.739 48 I N 1.704 122.207 120.570 -0.111 0.000 2.208 48 I HA -0.184 3.987 4.170 0.000 0.000 0.245 48 I C -0.779 175.362 176.117 0.040 0.000 1.097 48 I CA 1.589 62.931 61.300 0.070 0.000 1.363 48 I CB -2.231 35.862 38.000 0.156 0.000 1.051 48 I HN -0.142 nan 8.210 nan 0.000 0.413 49 P HA -0.154 nan 4.420 nan 0.000 0.215 49 P C 1.700 178.997 177.300 -0.005 0.000 1.153 49 P CA 1.637 64.724 63.100 -0.021 0.000 0.853 49 P CB -0.001 31.657 31.700 -0.069 0.000 0.788 50 K N -1.335 119.029 120.400 -0.060 0.000 2.025 50 K HA -0.059 4.262 4.320 0.000 0.000 0.207 50 K C 2.136 178.847 176.600 0.185 0.000 1.049 50 K CA 1.241 57.539 56.287 0.019 0.000 0.933 50 K CB -0.638 31.857 32.500 -0.008 0.000 0.714 50 K HN 0.168 nan 8.250 nan 0.000 0.438 51 F N 1.274 121.300 119.950 0.126 0.000 2.126 51 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 51 F C 2.571 178.410 175.800 0.065 0.000 1.096 51 F CA 0.454 58.506 58.000 0.087 0.000 1.255 51 F CB -0.110 38.941 39.000 0.084 0.000 0.997 51 F HN 0.025 nan 8.300 nan 0.000 0.479 52 S N -0.107 115.751 115.700 0.264 0.000 2.368 52 S HA -0.184 4.286 4.470 0.000 0.000 0.225 52 S C 1.964 176.637 174.600 0.121 0.000 1.030 52 S CA 0.917 59.216 58.200 0.165 0.000 0.999 52 S CB -0.236 63.040 63.200 0.126 0.000 0.844 52 S HN 0.226 nan 8.310 nan 0.000 0.459 53 M N 0.904 120.563 119.600 0.098 0.000 2.175 53 M HA 0.053 4.533 4.480 0.000 0.000 0.264 53 M C 2.029 178.370 176.300 0.068 0.000 1.063 53 M CA 1.004 56.339 55.300 0.059 0.000 1.119 53 M CB -1.080 31.536 32.600 0.027 0.000 1.377 53 M HN 0.325 nan 8.290 nan 0.000 0.415 54 L N 0.384 121.670 121.223 0.105 0.000 2.017 54 L HA -0.150 4.191 4.340 0.000 0.000 0.208 54 L C 2.092 179.015 176.870 0.089 0.000 1.073 54 L CA 1.713 56.609 54.840 0.094 0.000 0.745 54 L CB -0.806 41.326 42.059 0.122 0.000 0.894 54 L HN 0.247 nan 8.230 nan 0.000 0.432 55 L N -0.674 120.610 121.223 0.102 0.000 2.046 55 L HA -0.194 4.147 4.340 0.000 0.000 0.208 55 L C 2.674 179.620 176.870 0.126 0.000 1.077 55 L CA 1.174 56.071 54.840 0.095 0.000 0.747 55 L CB -0.963 41.149 42.059 0.089 0.000 0.896 55 L HN 0.403 nan 8.230 nan 0.000 0.432 56 A N -0.264 122.636 122.820 0.133 0.000 1.877 56 A HA -0.158 4.162 4.320 0.000 0.000 0.216 56 A C 2.335 180.049 177.584 0.216 0.000 1.186 56 A CA 1.789 53.940 52.037 0.189 0.000 0.620 56 A CB -0.872 18.205 19.000 0.128 0.000 0.822 56 A HN 0.180 nan 8.150 nan 0.000 0.443 57 V N 0.290 120.254 119.914 0.084 0.000 2.332 57 V HA -0.264 3.856 4.120 0.000 0.000 0.248 57 V C 2.483 178.681 176.094 0.173 0.000 1.055 57 V CA 1.968 64.290 62.300 0.037 0.000 1.038 57 V CB -0.746 31.067 31.823 -0.015 0.000 0.651 57 V HN 0.578 nan 8.190 nan 0.000 0.450 58 L N -0.375 120.939 121.223 0.152 0.000 2.353 58 L HA -0.152 4.188 4.340 0.000 0.000 0.220 58 L C 2.396 179.379 176.870 0.188 0.000 1.133 58 L CA 1.152 56.079 54.840 0.144 0.000 0.798 58 L CB -0.622 41.490 42.059 0.088 0.000 0.922 58 L HN 0.435 nan 8.230 nan 0.000 0.445 59 E N -0.571 119.795 120.200 0.277 0.000 2.268 59 E HA -0.199 4.151 4.350 0.000 0.000 0.195 59 E C 1.805 178.491 176.600 0.143 0.000 0.995 59 E CA 0.748 57.265 56.400 0.195 0.000 0.836 59 E CB -0.012 29.802 29.700 0.190 0.000 0.763 59 E HN 0.599 nan 8.360 nan 0.000 0.491 60 W N 1.213 122.520 121.300 0.012 0.000 3.180 60 W HA 0.049 4.709 4.660 0.000 0.000 0.254 60 W C 1.294 177.818 176.519 0.008 0.000 1.318 60 W CA 0.647 57.999 57.345 0.011 0.000 1.608 60 W CB 0.149 29.616 29.460 0.012 0.000 1.124 60 W HN 0.120 nan 8.180 nan 0.000 0.694 61 G N 0.980 109.884 108.800 0.174 0.000 2.578 61 G HA2 -0.326 3.634 3.960 0.000 0.000 0.275 61 G HA3 -0.326 3.634 3.960 0.000 0.000 0.275 61 G C -0.719 174.241 174.900 0.100 0.000 1.271 61 G CA 0.169 45.327 45.100 0.097 0.000 0.941 61 G HN -0.031 nan 8.290 nan 0.000 0.564 62 V N 1.136 121.089 119.914 0.065 0.000 2.407 62 V HA 0.549 4.669 4.120 0.000 0.000 0.291 62 V C 0.973 177.096 176.094 0.049 0.000 1.018 62 V CA -0.155 62.178 62.300 0.056 0.000 0.842 62 V CB 0.917 32.763 31.823 0.037 0.000 0.996 62 V HN 1.448 nan 8.190 nan 0.000 0.426 63 V N 1.089 121.037 119.914 0.056 0.000 3.051 63 V HA 0.282 4.402 4.120 0.000 0.000 0.306 63 V C 1.252 177.365 176.094 0.031 0.000 1.083 63 V CA -0.023 62.305 62.300 0.047 0.000 1.104 63 V CB 0.598 32.453 31.823 0.054 0.000 1.027 63 V HN 0.762 nan 8.190 nan 0.000 0.483 64 D N 1.473 121.888 120.400 0.025 0.000 2.126 64 D HA -0.208 4.432 4.640 0.000 0.000 0.190 64 D C 1.686 177.997 176.300 0.017 0.000 1.001 64 D CA 2.229 56.239 54.000 0.018 0.000 0.841 64 D CB -0.162 40.647 40.800 0.015 0.000 0.949 64 D HN 0.825 nan 8.370 nan 0.000 0.446 65 D N 0.669 121.081 120.400 0.019 0.000 2.116 65 D HA -0.141 4.500 4.640 0.000 0.000 0.193 65 D C 1.581 177.891 176.300 0.016 0.000 0.998 65 D CA 1.012 55.022 54.000 0.016 0.000 0.836 65 D CB -0.251 40.559 40.800 0.017 0.000 0.951 65 D HN 0.215 nan 8.370 nan 0.000 0.449 66 D N -0.049 120.363 120.400 0.020 0.000 2.117 66 D HA -0.126 4.514 4.640 0.000 0.000 0.197 66 D C 1.985 178.295 176.300 0.017 0.000 0.987 66 D CA 0.542 54.554 54.000 0.019 0.000 0.829 66 D CB -0.272 40.543 40.800 0.025 0.000 0.961 66 D HN 0.126 nan 8.370 nan 0.000 0.460 67 M N 1.042 120.652 119.600 0.018 0.000 2.175 67 M HA -0.001 4.479 4.480 0.000 0.000 0.264 67 M C 1.864 178.170 176.300 0.011 0.000 1.063 67 M CA 1.154 56.463 55.300 0.014 0.000 1.119 67 M CB -0.501 32.108 32.600 0.014 0.000 1.377 67 M HN -0.030 nan 8.290 nan 0.000 0.415 68 A N -0.232 122.594 122.820 0.011 0.000 1.933 68 A HA -0.182 4.138 4.320 0.000 0.000 0.218 68 A C 2.354 179.943 177.584 0.008 0.000 1.175 68 A CA 1.921 53.963 52.037 0.008 0.000 0.628 68 A CB -0.749 18.256 19.000 0.008 0.000 0.814 68 A HN 0.604 nan 8.150 nan 0.000 0.444 69 R N -0.382 120.123 120.500 0.009 0.000 2.075 69 R HA -0.022 4.318 4.340 0.000 0.000 0.232 69 R C 1.932 178.237 176.300 0.007 0.000 1.126 69 R CA 1.416 57.521 56.100 0.008 0.000 0.963 69 R CB -0.379 29.926 30.300 0.009 0.000 0.858 69 R HN 0.503 nan 8.270 nan 0.000 0.435 70 L N 0.204 121.432 121.223 0.008 0.000 2.056 70 L HA -0.102 4.238 4.340 0.000 0.000 0.207 70 L C 2.706 179.580 176.870 0.006 0.000 1.078 70 L CA 1.283 56.127 54.840 0.007 0.000 0.749 70 L CB -0.532 41.533 42.059 0.009 0.000 0.901 70 L HN 0.333 nan 8.230 nan 0.000 0.433 71 A N -0.011 122.813 122.820 0.006 0.000 1.933 71 A HA -0.206 4.115 4.320 0.000 0.000 0.218 71 A C 2.390 179.977 177.584 0.004 0.000 1.175 71 A CA 1.463 53.503 52.037 0.005 0.000 0.628 71 A CB -0.453 18.550 19.000 0.005 0.000 0.814 71 A HN 0.317 nan 8.150 nan 0.000 0.444 72 R N -0.711 119.792 120.500 0.004 0.000 2.075 72 R HA -0.140 4.200 4.340 0.000 0.000 0.232 72 R C 2.498 178.800 176.300 0.003 0.000 1.126 72 R CA 1.690 57.792 56.100 0.004 0.000 0.963 72 R CB -0.354 29.948 30.300 0.004 0.000 0.858 72 R HN 0.699 nan 8.270 nan 0.000 0.435 73 Q N 0.002 119.804 119.800 0.003 0.000 2.050 73 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 73 Q C 2.199 178.201 176.000 0.002 0.000 0.980 73 Q CA 1.496 57.301 55.803 0.003 0.000 0.840 73 Q CB -0.021 28.719 28.738 0.003 0.000 0.898 73 Q HN 0.153 nan 8.270 nan 0.000 0.424 74 V N 0.830 120.746 119.914 0.003 0.000 2.427 74 V HA -0.219 3.901 4.120 0.000 0.000 0.248 74 V C 2.215 178.309 176.094 0.001 0.000 1.051 74 V CA 1.627 63.928 62.300 0.002 0.000 1.048 74 V CB -0.874 30.950 31.823 0.002 0.000 0.666 74 V HN 0.381 nan 8.190 nan 0.000 0.456 75 A N 0.137 122.958 122.820 0.002 0.000 1.933 75 A HA -0.098 4.222 4.320 0.000 0.000 0.218 75 A C 2.429 180.014 177.584 0.001 0.000 1.175 75 A CA 1.947 53.985 52.037 0.001 0.000 0.628 75 A CB -0.681 18.320 19.000 0.002 0.000 0.814 75 A HN 0.552 nan 8.150 nan 0.000 0.444 76 A N 0.115 122.936 122.820 0.001 0.000 1.902 76 A HA -0.105 4.215 4.320 0.000 0.000 0.217 76 A C 2.083 179.667 177.584 0.001 0.000 1.181 76 A CA 1.561 53.599 52.037 0.001 0.000 0.623 76 A CB -0.618 18.382 19.000 0.001 0.000 0.818 76 A HN 0.506 nan 8.150 nan 0.000 0.443 77 I N -0.569 120.001 120.570 0.001 0.000 2.361 77 I HA -0.186 3.984 4.170 0.000 0.000 0.251 77 I C 1.376 177.493 176.117 0.000 0.000 1.133 77 I CA 0.973 62.273 61.300 0.001 0.000 1.413 77 I CB -0.168 37.832 38.000 0.000 0.000 1.073 77 I HN 0.217 nan 8.210 nan 0.000 0.424 78 L N 0.286 121.509 121.223 0.000 0.000 2.653 78 L HA 0.133 4.474 4.340 0.000 0.000 0.232 78 L C 0.001 176.871 176.870 0.000 0.000 1.169 78 L CA 0.058 54.898 54.840 0.000 0.000 0.951 78 L CB -0.383 41.676 42.059 0.000 0.000 1.181 78 L HN 0.070 nan 8.230 nan 0.000 0.460 79 T N -0.584 113.970 114.554 0.000 0.000 2.779 79 T HA 0.279 4.629 4.350 0.000 0.000 0.280 79 T C 0.010 174.710 174.700 0.000 0.000 0.987 79 T CA -0.501 61.599 62.100 0.000 0.000 0.966 79 T CB 1.426 70.294 68.868 0.001 0.000 0.933 79 T HN 0.119 nan 8.240 nan 0.000 0.442 80 N N 2.674 121.374 118.700 0.000 0.000 2.399 80 N HA 0.373 5.113 4.740 0.000 0.000 0.250 80 N C -0.386 175.124 175.510 0.000 0.000 1.272 80 N CA -0.409 52.641 53.050 0.000 0.000 0.928 80 N CB 0.455 38.942 38.487 0.000 0.000 1.158 80 N HN 0.541 nan 8.380 nan 0.000 0.463 81 K N 0.000 120.400 120.400 0.000 0.000 2.780 81 K HA 0.000 4.320 4.320 0.000 0.000 0.191 81 K CA 0.000 56.287 56.287 0.000 0.000 0.838 81 K CB 0.000 32.500 32.500 0.000 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543