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 2zjr_1_Q DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.127 174.600 -0.788 0.000 1.055 2 S CA 0.000 57.941 58.200 -0.433 0.000 1.107 2 S CB 0.000 63.061 63.200 -0.232 0.000 0.593 3 H N -0.895 118.017 119.070 -0.263 0.000 1.719 3 H HA 0.279 4.835 4.556 -0.000 0.000 0.154 3 H C 1.245 176.472 175.328 -0.168 0.000 1.014 3 H CA 0.724 56.603 56.048 -0.281 0.000 1.028 3 H CB -0.619 28.850 29.762 -0.488 0.000 0.866 3 H HN 0.424 nan 8.280 nan 0.000 0.314 4 Y N 3.391 123.747 120.300 0.093 0.000 2.538 4 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 4 Y C 0.836 176.742 175.900 0.009 0.000 1.157 4 Y CA 0.812 58.925 58.100 0.023 0.000 1.338 4 Y CB -1.066 37.390 38.460 -0.008 0.000 0.970 4 Y HN 0.388 nan 8.280 nan 0.000 0.564 5 D N -1.648 118.819 120.400 0.111 0.000 2.398 5 D HA 0.125 4.765 4.640 -0.000 0.000 0.264 5 D C 1.737 178.065 176.300 0.048 0.000 1.263 5 D CA -0.287 53.749 54.000 0.060 0.000 1.037 5 D CB 0.696 41.503 40.800 0.011 0.000 1.101 5 D HN 0.141 nan 8.370 nan 0.000 0.551 6 I N -2.734 117.855 120.570 0.031 0.000 4.687 6 I HA -0.322 3.848 4.170 -0.000 0.000 0.047 6 I C 0.674 176.808 176.117 0.028 0.000 0.625 6 I CA 1.541 62.857 61.300 0.027 0.000 0.733 6 I CB -1.028 36.983 38.000 0.018 0.000 0.682 6 I HN 0.590 nan 8.210 nan 0.000 0.158 7 L N 2.044 123.271 121.223 0.006 0.000 2.558 7 L HA -0.107 4.233 4.340 -0.000 0.000 0.301 7 L C 0.665 177.554 176.870 0.032 0.000 1.267 7 L CA 1.338 56.156 54.840 -0.036 0.000 0.854 7 L CB 0.024 42.005 42.059 -0.129 0.000 1.103 7 L HN 0.699 nan 8.230 nan 0.000 0.522 8 Q N 2.030 121.877 119.800 0.078 0.000 2.369 8 Q HA 0.611 4.951 4.340 -0.000 0.000 0.254 8 Q C -0.213 175.869 176.000 0.137 0.000 0.858 8 Q CA 0.869 56.739 55.803 0.112 0.000 0.961 8 Q CB 0.744 29.569 28.738 0.146 0.000 1.119 8 Q HN 1.156 nan 8.270 nan 0.000 0.538 9 A N -0.084 122.856 122.820 0.201 0.000 2.479 9 A HA 0.491 4.811 4.320 -0.000 0.000 0.297 9 A C -2.954 174.866 177.584 0.393 0.000 0.967 9 A CA -0.880 51.303 52.037 0.243 0.000 0.606 9 A CB 0.196 19.316 19.000 0.200 0.000 1.382 9 A HN 0.011 nan 8.150 nan 0.000 0.457 10 P HA 0.471 nan 4.420 nan 0.000 0.288 10 P C -0.509 177.064 177.300 0.454 0.000 1.267 10 P CA -0.182 63.181 63.100 0.439 0.000 0.815 10 P CB 1.485 33.383 31.700 0.330 0.000 0.989 11 V N 5.618 125.713 119.914 0.302 0.000 2.415 11 V HA -0.031 4.089 4.120 -0.000 0.000 0.267 11 V C 1.897 178.134 176.094 0.238 0.000 1.042 11 V CA -0.006 62.468 62.300 0.289 0.000 1.000 11 V CB -0.200 31.539 31.823 -0.141 0.000 1.015 11 V HN 0.459 nan 8.190 nan 0.000 0.478 12 I N 4.076 124.820 120.570 0.290 0.000 2.951 12 I HA 0.152 4.322 4.170 -0.000 0.000 0.203 12 I C 1.234 177.450 176.117 0.165 0.000 1.047 12 I CA 1.201 62.620 61.300 0.199 0.000 1.399 12 I CB -1.479 36.614 38.000 0.155 0.000 1.246 12 I HN 0.878 nan 8.210 nan 0.000 0.411 13 S N 1.388 117.169 115.700 0.136 0.000 3.639 13 S HA -0.276 4.194 4.470 -0.000 0.000 0.692 13 S C 0.782 175.434 174.600 0.085 0.000 2.071 13 S CA 1.380 59.641 58.200 0.101 0.000 2.168 13 S CB -1.282 61.986 63.200 0.113 0.000 0.330 13 S HN 0.950 nan 8.310 nan 0.000 1.393 14 E N 0.926 121.162 120.200 0.059 0.000 2.132 14 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 14 E C 1.711 178.363 176.600 0.087 0.000 0.951 14 E CA 0.200 56.638 56.400 0.063 0.000 0.843 14 E CB -0.358 29.352 29.700 0.018 0.000 0.807 14 E HN 0.500 nan 8.360 nan 0.000 0.467 15 K N 1.625 122.052 120.400 0.044 0.000 2.034 15 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 15 K C 2.298 178.896 176.600 -0.003 0.000 1.051 15 K CA 1.769 58.065 56.287 0.015 0.000 0.931 15 K CB -1.068 31.429 32.500 -0.004 0.000 0.715 15 K HN 0.312 nan 8.250 nan 0.000 0.446 16 A N 0.579 123.397 122.820 -0.003 0.000 1.884 16 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 16 A C 2.309 179.861 177.584 -0.053 0.000 1.197 16 A CA 1.974 53.978 52.037 -0.055 0.000 0.637 16 A CB -1.075 17.906 19.000 -0.033 0.000 0.827 16 A HN 0.414 nan 8.150 nan 0.000 0.450 17 Y N 1.809 122.065 120.300 -0.074 0.000 2.145 17 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 17 Y C 2.682 178.533 175.900 -0.082 0.000 1.145 17 Y CA 2.216 60.277 58.100 -0.065 0.000 1.148 17 Y CB -0.206 38.239 38.460 -0.026 0.000 0.981 17 Y HN 0.406 nan 8.280 nan 0.000 0.507 18 S N -0.594 115.187 115.700 0.134 0.000 2.720 18 S HA 0.220 4.690 4.470 -0.000 0.000 0.222 18 S C 1.389 175.944 174.600 -0.074 0.000 0.958 18 S CA 0.261 58.488 58.200 0.044 0.000 0.943 18 S CB -0.072 63.170 63.200 0.071 0.000 0.779 18 S HN 0.464 nan 8.310 nan 0.000 0.526 19 A N 0.834 123.570 122.820 -0.140 0.000 2.229 19 A HA 0.479 4.799 4.320 -0.000 0.000 0.211 19 A C 1.805 179.194 177.584 -0.326 0.000 1.193 19 A CA 0.116 52.035 52.037 -0.196 0.000 0.879 19 A CB -0.291 18.598 19.000 -0.185 0.000 0.911 19 A HN 0.495 nan 8.150 nan 0.000 0.492 20 M N -0.481 118.879 119.600 -0.400 0.000 2.193 20 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 20 M C 1.397 177.427 176.300 -0.450 0.000 1.071 20 M CA 1.298 56.245 55.300 -0.587 0.000 1.140 20 M CB -0.025 32.232 32.600 -0.572 0.000 1.369 20 M HN 0.270 nan 8.290 nan 0.000 0.423 21 E N 0.986 120.991 120.200 -0.325 0.000 2.448 21 E HA -0.212 4.138 4.350 -0.000 0.000 0.203 21 E C 1.024 177.523 176.600 -0.168 0.000 1.046 21 E CA 1.002 57.281 56.400 -0.203 0.000 0.871 21 E CB -0.218 29.407 29.700 -0.126 0.000 0.790 21 E HN 0.669 nan 8.360 nan 0.000 0.545 22 R N -1.332 119.039 120.500 -0.216 0.000 2.613 22 R HA 0.304 4.644 4.340 -0.000 0.000 0.361 22 R C 0.934 177.105 176.300 -0.215 0.000 1.072 22 R CA 0.466 56.464 56.100 -0.170 0.000 1.089 22 R CB -0.020 30.196 30.300 -0.140 0.000 1.343 22 R HN -0.029 nan 8.270 nan 0.000 0.571 23 G N 0.906 109.512 108.800 -0.323 0.000 2.198 23 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 23 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 23 G C -0.177 174.374 174.900 -0.582 0.000 1.025 23 G CA 0.314 45.190 45.100 -0.375 0.000 0.769 23 G HN 0.215 nan 8.290 nan 0.000 0.507 24 V N 0.802 120.280 119.914 -0.728 0.000 2.334 24 V HA 0.564 4.684 4.120 -0.000 0.000 0.281 24 V C -0.192 175.407 176.094 -0.825 0.000 1.016 24 V CA -1.038 60.930 62.300 -0.554 0.000 0.832 24 V CB 0.659 32.283 31.823 -0.332 0.000 0.999 24 V HN 0.271 nan 8.190 nan 0.000 0.439 25 Y N 2.418 122.520 120.300 -0.331 0.000 2.361 25 Y HA 0.682 5.232 4.550 -0.000 0.000 0.332 25 Y C 0.694 176.151 175.900 -0.739 0.000 1.101 25 Y CA -0.610 57.176 58.100 -0.523 0.000 1.137 25 Y CB 2.052 40.165 38.460 -0.577 0.000 1.207 25 Y HN 0.650 nan 8.280 nan 0.000 0.463 26 S N 3.108 118.383 115.700 -0.709 0.000 2.547 26 S HA 0.886 5.356 4.470 -0.000 0.000 0.281 26 S C -1.347 172.849 174.600 -0.674 0.000 1.118 26 S CA -0.773 57.007 58.200 -0.700 0.000 0.947 26 S CB 1.350 64.312 63.200 -0.396 0.000 1.053 26 S HN 0.456 nan 8.310 nan 0.000 0.482 27 F N -2.204 117.631 119.950 -0.192 0.000 2.715 27 F HA 0.730 5.257 4.527 -0.000 0.000 0.318 27 F C -1.812 173.818 175.800 -0.283 0.000 1.141 27 F CA -2.621 55.283 58.000 -0.160 0.000 0.950 27 F CB 0.219 39.215 39.000 -0.007 0.000 1.374 27 F HN 0.615 nan 8.300 nan 0.000 0.477 28 W N 2.799 124.265 121.300 0.276 0.000 2.416 28 W HA 0.599 5.259 4.660 0.000 0.000 0.318 28 W C 0.293 176.873 176.519 0.102 0.000 1.150 28 W CA -0.646 56.791 57.345 0.153 0.000 1.392 28 W CB 0.793 30.315 29.460 0.103 0.000 1.311 28 W HN 0.576 nan 8.180 nan 0.000 0.436 29 V N 0.658 120.706 119.914 0.222 0.000 3.613 29 V HA 0.587 4.707 4.120 -0.000 0.000 0.283 29 V C 0.377 176.567 176.094 0.160 0.000 1.052 29 V CA -0.903 61.480 62.300 0.138 0.000 0.937 29 V CB 0.618 32.490 31.823 0.082 0.000 1.241 29 V HN 0.294 nan 8.190 nan 0.000 0.429 30 S N 0.995 116.757 115.700 0.103 0.000 2.585 30 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 30 S C -1.830 172.822 174.600 0.086 0.000 1.241 30 S CA -0.584 57.671 58.200 0.091 0.000 1.041 30 S CB 1.151 64.388 63.200 0.060 0.000 0.987 30 S HN 0.767 nan 8.310 nan 0.000 0.512 31 P HA -0.134 nan 4.420 nan 0.000 0.215 31 P C -0.388 176.943 177.300 0.053 0.000 1.163 31 P CA 1.307 64.451 63.100 0.073 0.000 0.894 31 P CB 0.070 31.807 31.700 0.063 0.000 0.791 32 K N -0.030 120.396 120.400 0.043 0.000 2.248 32 K HA 0.603 4.923 4.320 -0.000 0.000 0.281 32 K C -0.108 176.511 176.600 0.033 0.000 1.054 32 K CA -0.194 56.112 56.287 0.032 0.000 0.903 32 K CB 1.011 33.526 32.500 0.025 0.000 1.077 32 K HN -0.044 nan 8.250 nan 0.000 0.474 33 A N 1.967 124.806 122.820 0.031 0.000 2.186 33 A HA 0.001 4.321 4.320 -0.000 0.000 0.227 33 A C 0.129 177.730 177.584 0.028 0.000 2.718 33 A CA -0.554 51.500 52.037 0.029 0.000 1.903 33 A CB -0.879 18.143 19.000 0.038 0.000 0.415 33 A HN 0.804 nan 8.150 nan 0.000 0.826 34 T N -0.728 113.840 114.554 0.023 0.000 2.567 34 T HA -0.195 4.155 4.350 -0.000 0.000 0.218 34 T C 0.979 175.693 174.700 0.024 0.000 1.017 34 T CA 1.311 63.423 62.100 0.021 0.000 1.161 34 T CB -0.021 68.857 68.868 0.016 0.000 1.010 34 T HN 0.717 nan 8.240 nan 0.000 0.447 35 K N 2.269 122.683 120.400 0.023 0.000 2.318 35 K HA -0.263 4.057 4.320 -0.000 0.000 0.204 35 K C 2.135 178.752 176.600 0.027 0.000 1.044 35 K CA 2.314 58.616 56.287 0.025 0.000 0.932 35 K CB -0.610 31.902 32.500 0.019 0.000 0.734 35 K HN 0.970 nan 8.250 nan 0.000 0.473 36 T N -2.371 112.197 114.554 0.024 0.000 2.755 36 T HA -0.036 4.314 4.350 -0.000 0.000 0.251 36 T C 1.525 176.243 174.700 0.030 0.000 1.044 36 T CA 0.760 62.875 62.100 0.025 0.000 1.154 36 T CB -0.422 68.457 68.868 0.019 0.000 0.866 36 T HN 0.167 nan 8.240 nan 0.000 0.416 37 E N 1.335 121.549 120.200 0.024 0.000 2.132 37 E HA -0.188 4.162 4.350 -0.000 0.000 0.218 37 E C 1.962 178.584 176.600 0.036 0.000 1.058 37 E CA 1.781 58.196 56.400 0.024 0.000 0.882 37 E CB -0.690 29.018 29.700 0.014 0.000 0.774 37 E HN 0.635 nan 8.360 nan 0.000 0.467 38 I N 0.480 121.071 120.570 0.036 0.000 2.118 38 I HA -0.409 3.761 4.170 -0.000 0.000 0.241 38 I C 2.302 178.453 176.117 0.057 0.000 1.070 38 I CA 1.875 63.201 61.300 0.042 0.000 1.327 38 I CB -0.139 37.888 38.000 0.045 0.000 1.034 38 I HN 0.086 nan 8.210 nan 0.000 0.405 39 K N 0.745 121.179 120.400 0.056 0.000 2.020 39 K HA -0.329 3.991 4.320 -0.000 0.000 0.212 39 K C 1.836 178.474 176.600 0.063 0.000 1.050 39 K CA 2.484 58.807 56.287 0.061 0.000 0.929 39 K CB -0.401 32.127 32.500 0.046 0.000 0.714 39 K HN 0.592 nan 8.250 nan 0.000 0.443 40 D N -0.185 120.252 120.400 0.061 0.000 2.174 40 D HA -0.238 4.402 4.640 -0.000 0.000 0.215 40 D C 1.622 177.984 176.300 0.104 0.000 1.021 40 D CA 2.611 56.658 54.000 0.079 0.000 0.910 40 D CB -0.677 40.179 40.800 0.093 0.000 1.142 40 D HN 0.303 nan 8.370 nan 0.000 0.473 41 A N 0.158 123.066 122.820 0.148 0.000 1.861 41 A HA -0.364 3.956 4.320 -0.000 0.000 0.248 41 A C 2.459 180.112 177.584 0.116 0.000 2.075 41 A CA 3.579 55.716 52.037 0.167 0.000 0.818 41 A CB -1.808 17.244 19.000 0.087 0.000 0.844 41 A HN 0.681 nan 8.150 nan 0.000 0.498 42 I N -0.134 120.496 120.570 0.100 0.000 2.091 42 I HA -0.379 3.791 4.170 -0.000 0.000 0.240 42 I C 2.408 178.639 176.117 0.191 0.000 1.046 42 I CA 2.676 64.069 61.300 0.155 0.000 1.306 42 I CB -1.046 37.027 38.000 0.122 0.000 1.018 42 I HN 0.622 nan 8.210 nan 0.000 0.404 43 Q N -0.238 119.619 119.800 0.095 0.000 2.012 43 Q HA -0.297 4.043 4.340 -0.000 0.000 0.211 43 Q C 2.002 177.993 176.000 -0.016 0.000 1.009 43 Q CA 2.149 57.979 55.803 0.045 0.000 0.866 43 Q CB -0.651 28.086 28.738 -0.001 0.000 0.945 43 Q HN 0.637 nan 8.270 nan 0.000 0.414 44 Q N -1.019 118.665 119.800 -0.193 0.000 2.515 44 Q HA 0.057 4.397 4.340 -0.000 0.000 0.214 44 Q C 0.993 176.807 176.000 -0.311 0.000 0.971 44 Q CA 0.752 56.278 55.803 -0.461 0.000 0.952 44 Q CB 0.370 28.265 28.738 -1.406 0.000 0.999 44 Q HN 0.391 nan 8.270 nan 0.000 0.524 45 A N -1.694 121.115 122.820 -0.019 0.000 2.192 45 A HA 0.200 4.520 4.320 -0.000 0.000 0.208 45 A C 0.852 178.251 177.584 -0.309 0.000 1.220 45 A CA -0.009 52.101 52.037 0.122 0.000 0.900 45 A CB 0.383 19.540 19.000 0.262 0.000 0.937 45 A HN 0.224 nan 8.150 nan 0.000 0.487 46 F N -0.320 119.658 119.950 0.048 0.000 2.798 46 F HA 0.411 4.938 4.527 -0.000 0.000 0.328 46 F C 1.289 177.076 175.800 -0.021 0.000 1.098 46 F CA -0.158 57.846 58.000 0.008 0.000 1.172 46 F CB 0.510 39.501 39.000 -0.015 0.000 1.072 46 F HN 0.219 nan 8.300 nan 0.000 0.555 47 G N 2.294 111.138 108.800 0.073 0.000 2.349 47 G HA2 0.040 4.000 3.960 -0.000 0.000 0.223 47 G HA3 0.040 4.000 3.960 -0.000 0.000 0.223 47 G C -0.774 174.152 174.900 0.044 0.000 0.736 47 G CA 0.448 45.560 45.100 0.021 0.000 1.073 47 G HN 0.774 nan 8.290 nan 0.000 0.308 48 V N 3.328 123.262 119.914 0.034 0.000 2.989 48 V HA 0.626 4.746 4.120 -0.000 0.000 0.259 48 V C 0.445 176.556 176.094 0.029 0.000 1.813 48 V CA 0.116 62.435 62.300 0.031 0.000 0.939 48 V CB 1.296 33.140 31.823 0.035 0.000 1.361 48 V HN 1.592 nan 8.190 nan 0.000 0.454 49 R N 3.352 123.866 120.500 0.024 0.000 2.562 49 R HA 0.889 5.229 4.340 -0.000 0.000 0.217 49 R C -1.087 175.234 176.300 0.035 0.000 1.234 49 R CA -0.335 55.779 56.100 0.024 0.000 1.027 49 R CB 0.714 31.024 30.300 0.017 0.000 1.525 49 R HN 0.745 nan 8.270 nan 0.000 0.527 50 V N 0.544 120.477 119.914 0.031 0.000 2.739 50 V HA 0.139 4.259 4.120 -0.000 0.000 0.293 50 V C 0.636 176.745 176.094 0.024 0.000 1.199 50 V CA -0.638 61.683 62.300 0.035 0.000 0.931 50 V CB 1.818 33.668 31.823 0.044 0.000 1.052 50 V HN 0.758 nan 8.190 nan 0.000 0.441 51 I N 2.214 122.795 120.570 0.019 0.000 2.584 51 I HA 0.320 4.490 4.170 -0.000 0.000 0.255 51 I C 1.188 177.309 176.117 0.006 0.000 1.145 51 I CA 1.222 62.528 61.300 0.010 0.000 1.462 51 I CB 0.100 38.104 38.000 0.006 0.000 1.102 51 I HN 0.688 nan 8.210 nan 0.000 0.433 52 G N 0.615 109.418 108.800 0.006 0.000 2.690 52 G HA2 0.646 4.606 3.960 -0.000 0.000 0.293 52 G HA3 0.646 4.606 3.960 -0.000 0.000 0.293 52 G C -1.848 173.053 174.900 0.003 0.000 1.399 52 G CA -0.227 44.873 45.100 -0.000 0.000 0.890 52 G HN -0.081 nan 8.290 nan 0.000 0.485 53 I N -0.095 120.475 120.570 0.000 0.000 3.102 53 I HA 0.860 5.030 4.170 -0.000 0.000 0.310 53 I C -0.772 175.340 176.117 -0.009 0.000 1.246 53 I CA -0.891 60.411 61.300 0.003 0.000 0.979 53 I CB 2.443 40.454 38.000 0.019 0.000 1.267 53 I HN 1.105 nan 8.210 nan 0.000 0.451 54 S N 3.036 118.728 115.700 -0.014 0.000 2.570 54 S HA 0.724 5.194 4.470 -0.000 0.000 0.286 54 S C -1.041 173.541 174.600 -0.029 0.000 1.143 54 S CA -0.400 57.786 58.200 -0.024 0.000 0.921 54 S CB 1.192 64.368 63.200 -0.039 0.000 1.108 54 S HN 1.030 nan 8.310 nan 0.000 0.456 55 T N 3.463 118.004 114.554 -0.021 0.000 2.889 55 T HA 0.755 5.105 4.350 -0.000 0.000 0.315 55 T C -1.875 172.817 174.700 -0.014 0.000 1.291 55 T CA -0.491 61.594 62.100 -0.023 0.000 1.028 55 T CB 1.406 70.274 68.868 0.000 0.000 1.235 55 T HN 0.751 nan 8.240 nan 0.000 0.491 56 M N 3.094 122.685 119.600 -0.016 0.000 2.471 56 M HA 0.430 4.910 4.480 -0.000 0.000 0.284 56 M C -0.948 175.372 176.300 0.034 0.000 1.203 56 M CA -0.858 54.446 55.300 0.007 0.000 0.915 56 M CB 2.121 34.721 32.600 0.000 0.000 1.734 56 M HN 0.610 nan 8.290 nan 0.000 0.485 57 N N 0.824 119.556 118.700 0.054 0.000 2.503 57 N HA 0.619 5.359 4.740 -0.000 0.000 0.267 57 N C -0.959 174.615 175.510 0.107 0.000 1.214 57 N CA -0.138 52.964 53.050 0.086 0.000 0.959 57 N CB 1.251 39.779 38.487 0.068 0.000 1.142 57 N HN 0.390 nan 8.380 nan 0.000 0.455 58 V N 2.364 122.367 119.914 0.147 0.000 2.655 58 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 58 V C -2.173 173.985 176.094 0.106 0.000 1.082 58 V CA -1.292 61.098 62.300 0.150 0.000 0.899 58 V CB 2.404 34.381 31.823 0.257 0.000 1.014 58 V HN 0.591 nan 8.190 nan 0.000 0.429 59 P HA 0.350 nan 4.420 nan 0.000 0.277 59 P C 0.320 177.635 177.300 0.025 0.000 1.276 59 P CA 0.283 63.408 63.100 0.041 0.000 0.788 59 P CB 1.774 33.496 31.700 0.037 0.000 1.114 60 G N -1.116 107.690 108.800 0.011 0.000 2.645 60 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.210 60 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.210 60 G C 0.252 175.152 174.900 0.000 0.000 1.304 60 G CA -0.149 44.950 45.100 -0.003 0.000 0.556 60 G HN 0.519 nan 8.290 nan 0.000 1.003 61 K N 1.616 122.019 120.400 0.004 0.000 4.753 61 K HA -0.244 4.076 4.320 -0.000 0.000 0.281 61 K C 0.922 177.528 176.600 0.010 0.000 0.743 61 K CA 0.722 57.014 56.287 0.009 0.000 0.788 61 K CB -0.572 31.936 32.500 0.013 0.000 1.953 61 K HN 0.739 nan 8.250 nan 0.000 0.400 62 R N 1.236 121.741 120.500 0.007 0.000 3.310 62 R HA 0.629 4.969 4.340 -0.000 0.000 0.214 62 R C -0.404 175.907 176.300 0.019 0.000 1.680 62 R CA -0.565 55.541 56.100 0.010 0.000 0.927 62 R CB 0.629 30.930 30.300 0.001 0.000 2.186 62 R HN 0.372 nan 8.270 nan 0.000 0.538 63 K N -1.952 118.458 120.400 0.018 0.000 6.384 63 K HA 0.057 4.377 4.320 -0.000 0.000 0.807 63 K C -0.933 175.681 176.600 0.023 0.000 0.954 63 K CA -0.608 55.695 56.287 0.028 0.000 0.994 63 K CB 0.015 32.544 32.500 0.048 0.000 1.833 63 K HN 0.558 nan 8.250 nan 0.000 0.905 64 R N -0.326 120.192 120.500 0.030 0.000 2.196 64 R HA 0.478 4.818 4.340 -0.000 0.000 0.186 64 R C 0.137 176.453 176.300 0.027 0.000 1.163 64 R CA 0.708 56.822 56.100 0.023 0.000 1.146 64 R CB 0.718 31.031 30.300 0.022 0.000 1.113 64 R HN 0.355 nan 8.270 nan 0.000 0.513 65 V N -1.947 117.992 119.914 0.042 0.000 3.129 65 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 65 V C -0.950 175.188 176.094 0.073 0.000 1.593 65 V CA -0.747 61.576 62.300 0.039 0.000 0.995 65 V CB 1.007 32.844 31.823 0.024 0.000 1.033 65 V HN 0.556 nan 8.190 nan 0.000 0.482 66 G N 0.761 109.586 108.800 0.041 0.000 3.172 66 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 66 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 66 G C -0.272 174.572 174.900 -0.093 0.000 1.009 66 G CA -0.164 44.958 45.100 0.037 0.000 0.787 66 G HN 0.839 nan 8.290 nan 0.000 0.559 67 R N 0.856 121.173 120.500 -0.304 0.000 2.808 67 R HA 0.052 4.392 4.340 -0.000 0.000 0.215 67 R C 0.281 176.337 176.300 -0.406 0.000 1.569 67 R CA 0.495 56.403 56.100 -0.319 0.000 1.396 67 R CB -0.302 29.799 30.300 -0.330 0.000 1.048 67 R HN 0.357 nan 8.270 nan 0.000 0.501 68 F N 0.697 120.646 119.950 -0.002 0.000 2.925 68 F HA 0.101 4.628 4.527 -0.000 0.000 0.302 68 F C 1.315 177.113 175.800 -0.003 0.000 1.189 68 F CA -1.469 56.530 58.000 -0.003 0.000 1.346 68 F CB -0.576 38.422 39.000 -0.004 0.000 0.954 68 F HN -0.091 nan 8.300 nan 0.000 0.506 69 I N -0.548 120.087 120.570 0.108 0.000 4.870 69 I HA -0.303 3.867 4.170 -0.000 0.000 0.044 69 I C 1.262 177.426 176.117 0.079 0.000 0.635 69 I CA 1.143 62.487 61.300 0.072 0.000 0.323 69 I CB -1.685 36.347 38.000 0.054 0.000 0.377 69 I HN 0.332 nan 8.210 nan 0.000 0.156 70 G N -1.106 107.736 108.800 0.070 0.000 2.450 70 G HA2 0.594 4.554 3.960 -0.000 0.000 0.273 70 G HA3 0.594 4.554 3.960 -0.000 0.000 0.273 70 G C -1.622 173.300 174.900 0.037 0.000 1.221 70 G CA 0.205 45.334 45.100 0.048 0.000 0.900 70 G HN 1.093 nan 8.290 nan 0.000 0.483 71 Q N -0.125 119.687 119.800 0.020 0.000 2.844 71 Q HA 0.194 4.534 4.340 -0.000 0.000 0.230 71 Q C -0.610 175.393 176.000 0.005 0.000 1.005 71 Q CA -0.756 55.055 55.803 0.014 0.000 1.020 71 Q CB 1.152 29.895 28.738 0.009 0.000 1.920 71 Q HN 0.693 nan 8.270 nan 0.000 0.488 72 R N 1.762 122.266 120.500 0.007 0.000 3.127 72 R HA 0.124 4.464 4.340 -0.000 0.000 0.290 72 R C 0.262 176.558 176.300 -0.006 0.000 1.089 72 R CA 0.356 56.458 56.100 0.003 0.000 1.188 72 R CB -0.052 30.254 30.300 0.010 0.000 1.175 72 R HN 0.776 nan 8.270 nan 0.000 0.550 73 N N -0.437 118.256 118.700 -0.012 0.000 1.941 73 N HA -0.009 4.731 4.740 -0.000 0.000 0.229 73 N C -1.113 174.386 175.510 -0.018 0.000 1.397 73 N CA -0.141 52.894 53.050 -0.025 0.000 0.824 73 N CB 0.246 38.704 38.487 -0.048 0.000 1.083 73 N HN 0.345 nan 8.380 nan 0.000 0.488 74 D N 2.027 122.427 120.400 -0.000 0.000 4.656 74 D HA -0.181 4.459 4.640 -0.000 0.000 0.222 74 D C 0.223 176.550 176.300 0.046 0.000 1.016 74 D CA 1.227 55.245 54.000 0.028 0.000 1.224 74 D CB 0.255 41.076 40.800 0.035 0.000 0.816 74 D HN 0.318 nan 8.370 nan 0.000 0.434 75 R N 1.383 121.943 120.500 0.100 0.000 3.029 75 R HA 0.654 4.994 4.340 -0.000 0.000 0.239 75 R C 0.406 176.894 176.300 0.314 0.000 1.351 75 R CA -0.952 55.271 56.100 0.205 0.000 1.052 75 R CB 1.392 31.781 30.300 0.149 0.000 1.354 75 R HN 0.229 nan 8.270 nan 0.000 0.499 76 K N 1.220 121.880 120.400 0.432 0.000 3.262 76 K HA 0.143 4.463 4.320 -0.000 0.000 0.166 76 K C -1.115 175.551 176.600 0.110 0.000 1.091 76 K CA -0.291 56.141 56.287 0.242 0.000 0.798 76 K CB 0.585 33.175 32.500 0.149 0.000 0.953 76 K HN 0.406 nan 8.250 nan 0.000 0.588 77 K N 1.157 121.470 120.400 -0.145 0.000 2.600 77 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 77 K C -0.962 175.470 176.600 -0.280 0.000 0.971 77 K CA 0.808 56.676 56.287 -0.699 0.000 1.053 77 K CB 0.428 32.312 32.500 -1.028 0.000 0.856 77 K HN 0.428 nan 8.250 nan 0.000 0.495 78 A N 4.942 127.626 122.820 -0.226 0.000 2.449 78 A HA 0.651 4.971 4.320 -0.000 0.000 0.302 78 A C -1.114 176.411 177.584 -0.099 0.000 1.048 78 A CA -0.922 51.075 52.037 -0.067 0.000 0.708 78 A CB 0.886 19.929 19.000 0.072 0.000 1.274 78 A HN 0.663 nan 8.150 nan 0.000 0.410 79 I N 2.653 123.166 120.570 -0.094 0.000 2.447 79 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 79 I C -0.099 175.968 176.117 -0.083 0.000 1.023 79 I CA -1.013 60.200 61.300 -0.144 0.000 1.083 79 I CB 1.891 39.797 38.000 -0.157 0.000 1.245 79 I HN 0.569 nan 8.210 nan 0.000 0.434 80 V N 2.962 122.818 119.914 -0.096 0.000 3.166 80 V HA 0.738 4.858 4.120 -0.000 0.000 0.317 80 V C -0.454 175.620 176.094 -0.033 0.000 1.136 80 V CA -0.864 61.423 62.300 -0.021 0.000 1.035 80 V CB 2.094 33.954 31.823 0.062 0.000 1.110 80 V HN 0.922 nan 8.190 nan 0.000 0.450 81 R N 1.455 121.960 120.500 0.009 0.000 2.549 81 R HA 0.550 4.890 4.340 -0.000 0.000 0.291 81 R C -1.433 174.891 176.300 0.041 0.000 1.164 81 R CA -0.624 55.482 56.100 0.010 0.000 0.973 81 R CB 1.324 31.610 30.300 -0.022 0.000 1.210 81 R HN 0.938 nan 8.270 nan 0.000 0.422 82 L N 2.325 123.596 121.223 0.079 0.000 2.490 82 L HA 0.647 4.987 4.340 -0.000 0.000 0.245 82 L C 0.888 177.784 176.870 0.044 0.000 1.185 82 L CA -0.977 53.903 54.840 0.066 0.000 0.813 82 L CB 0.382 42.491 42.059 0.084 0.000 1.233 82 L HN 0.610 nan 8.230 nan 0.000 0.489 83 A N -0.181 122.659 122.820 0.034 0.000 2.332 83 A HA 0.135 4.455 4.320 -0.000 0.000 0.258 83 A C 1.050 178.649 177.584 0.025 0.000 1.087 83 A CA -0.289 51.761 52.037 0.023 0.000 0.802 83 A CB 0.436 19.447 19.000 0.017 0.000 1.042 83 A HN 0.860 nan 8.150 nan 0.000 0.489 84 E N 1.285 121.495 120.200 0.016 0.000 2.315 84 E HA -0.208 4.142 4.350 -0.000 0.000 0.215 84 E C 1.326 177.939 176.600 0.021 0.000 1.069 84 E CA 1.715 58.124 56.400 0.014 0.000 0.859 84 E CB -0.520 29.184 29.700 0.008 0.000 0.743 84 E HN 0.821 nan 8.360 nan 0.000 0.469 85 G N 1.396 110.209 108.800 0.022 0.000 2.687 85 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.288 85 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.288 85 G C -0.287 174.635 174.900 0.037 0.000 0.713 85 G CA -0.181 44.933 45.100 0.024 0.000 2.023 85 G HN 0.240 nan 8.290 nan 0.000 0.529 86 Q N 0.901 120.727 119.800 0.045 0.000 2.700 86 Q HA 0.343 4.683 4.340 -0.000 0.000 0.232 86 Q C 1.115 177.168 176.000 0.089 0.000 1.110 86 Q CA 1.045 56.895 55.803 0.080 0.000 1.026 86 Q CB 0.380 29.153 28.738 0.059 0.000 1.311 86 Q HN 1.128 nan 8.270 nan 0.000 0.583 87 S N -1.152 114.657 115.700 0.182 0.000 3.522 87 S HA -0.176 4.294 4.470 -0.000 0.000 0.829 87 S C -0.862 173.650 174.600 -0.146 0.000 1.219 87 S CA 0.335 58.607 58.200 0.121 0.000 1.016 87 S CB -1.043 62.196 63.200 0.066 0.000 0.587 87 S HN 0.949 nan 8.310 nan 0.000 0.357 88 I N -1.174 119.206 120.570 -0.318 0.000 2.534 88 I HA 0.785 4.955 4.170 -0.000 0.000 0.288 88 I C 0.557 176.639 176.117 -0.060 0.000 1.077 88 I CA -0.275 60.844 61.300 -0.300 0.000 1.051 88 I CB 1.425 38.996 38.000 -0.714 0.000 1.234 88 I HN 1.037 nan 8.210 nan 0.000 0.425 89 E N 4.416 124.653 120.200 0.061 0.000 3.472 89 E HA -0.422 3.928 4.350 -0.000 0.000 0.466 89 E C 0.852 177.483 176.600 0.052 0.000 1.624 89 E CA 2.422 58.870 56.400 0.081 0.000 1.184 89 E CB -1.256 28.535 29.700 0.151 0.000 1.266 89 E HN 1.052 nan 8.360 nan 0.000 0.416 90 A N -1.239 121.622 122.820 0.069 0.000 2.679 90 A HA 0.202 4.522 4.320 -0.000 0.000 0.168 90 A C 0.770 178.403 177.584 0.082 0.000 1.561 90 A CA -0.164 51.910 52.037 0.062 0.000 1.139 90 A CB 0.555 19.588 19.000 0.054 0.000 1.395 90 A HN 0.175 nan 8.150 nan 0.000 0.483 91 L N 0.817 122.104 121.223 0.106 0.000 2.869 91 L HA 0.130 4.470 4.340 -0.000 0.000 0.259 91 L C 1.590 178.529 176.870 0.115 0.000 1.162 91 L CA 1.469 56.388 54.840 0.131 0.000 0.975 91 L CB -1.946 40.230 42.059 0.195 0.000 1.217 91 L HN 0.591 nan 8.230 nan 0.000 0.418 92 A N -0.283 122.594 122.820 0.095 0.000 2.083 92 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 92 A C 2.050 179.633 177.584 -0.003 0.000 1.969 92 A CA 0.582 52.679 52.037 0.101 0.000 0.933 92 A CB -0.962 18.171 19.000 0.222 0.000 1.304 92 A HN 0.315 nan 8.150 nan 0.000 0.621 93 G N 0.489 109.303 108.800 0.023 0.000 2.621 93 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 93 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 93 G C 0.711 175.687 174.900 0.126 0.000 1.127 93 G CA 0.774 45.890 45.100 0.026 0.000 0.747 93 G HN 0.670 nan 8.290 nan 0.000 0.561 94 Q N 0.000 119.894 119.800 0.157 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.956 55.803 0.254 0.000 1.022 94 Q CB 0.000 28.939 28.738 0.335 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481