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 3n7r_1_B DATA FIRST_RESID 34 DATA SEQUENCE LGVTRNKIMT AQYEcYQKIM QDXXXXAEGV YcNRTWDGWL cWNDVAAGTE DATA SEQUENCE SMQLcPDYFQ DFDPSEKVTK IcDQDGNWFR HPASNRTWTN YTQcNV 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.870 176.870 0.000 0.000 1.165 34 L CA 0.000 54.850 54.840 0.018 0.000 0.813 34 L CB 0.000 nan 42.059 nan 0.000 0.961 35 G N -0.445 108.348 108.800 -0.011 0.000 2.480 35 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 35 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 35 G C 1.545 176.419 174.900 -0.042 0.000 1.200 35 G CA 2.065 47.151 45.100 -0.024 0.000 0.782 35 G HN 1.208 nan 8.290 nan 0.000 0.554 36 V N 0.251 120.135 119.914 -0.049 0.000 2.599 36 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 36 V C 2.949 178.987 176.094 -0.093 0.000 1.046 36 V CA 2.416 64.680 62.300 -0.061 0.000 1.065 36 V CB -0.633 31.160 31.823 -0.050 0.000 0.703 36 V HN 0.440 nan 8.190 nan 0.000 0.464 37 T N 1.131 115.623 114.554 -0.102 0.000 2.602 37 T HA -0.398 3.952 4.350 -0.000 0.000 0.264 37 T C 2.245 176.816 174.700 -0.216 0.000 1.085 37 T CA 3.392 65.383 62.100 -0.181 0.000 1.164 37 T CB -0.805 67.973 68.868 -0.149 0.000 0.860 37 T HN 0.707 nan 8.240 nan 0.000 0.442 38 R N 2.021 122.447 120.500 -0.124 0.000 2.091 38 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 38 R C 2.187 178.418 176.300 -0.115 0.000 1.136 38 R CA 2.029 58.069 56.100 -0.099 0.000 0.959 38 R CB -1.617 28.658 30.300 -0.042 0.000 0.856 38 R HN 0.612 nan 8.270 nan 0.000 0.437 39 N N 0.473 119.112 118.700 -0.102 0.000 2.120 39 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 39 N C 1.794 177.238 175.510 -0.111 0.000 1.024 39 N CA 1.791 54.785 53.050 -0.094 0.000 0.852 39 N CB -0.178 38.264 38.487 -0.075 0.000 1.003 39 N HN 0.582 nan 8.380 nan 0.000 0.424 40 K N 0.842 121.158 120.400 -0.141 0.000 2.057 40 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 40 K C 2.167 178.629 176.600 -0.230 0.000 1.049 40 K CA 0.848 57.062 56.287 -0.122 0.000 0.931 40 K CB -0.087 32.373 32.500 -0.068 0.000 0.714 40 K HN 0.171 nan 8.250 nan 0.000 0.440 41 I N 0.624 120.918 120.570 -0.460 0.000 2.252 41 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 41 I C 2.311 178.388 176.117 -0.068 0.000 1.102 41 I CA 0.839 61.896 61.300 -0.405 0.000 1.385 41 I CB -0.200 37.566 38.000 -0.390 0.000 1.064 41 I HN 0.169 nan 8.210 nan 0.000 0.414 42 M N 0.063 119.616 119.600 -0.079 0.000 2.159 42 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 42 M C 2.393 178.653 176.300 -0.067 0.000 1.063 42 M CA 1.778 57.043 55.300 -0.057 0.000 1.110 42 M CB -1.534 31.033 32.600 -0.055 0.000 1.374 42 M HN 0.216 nan 8.290 nan 0.000 0.411 43 T N 1.171 115.690 114.554 -0.058 0.000 2.777 43 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 43 T C 1.931 176.635 174.700 0.008 0.000 1.040 43 T CA 1.591 63.682 62.100 -0.015 0.000 1.141 43 T CB -0.273 68.585 68.868 -0.017 0.000 0.868 43 T HN 0.479 nan 8.240 nan 0.000 0.444 44 A N 1.152 123.973 122.820 0.001 0.000 1.902 44 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 44 A C 2.275 179.622 177.584 -0.395 0.000 1.181 44 A CA 1.839 53.889 52.037 0.021 0.000 0.623 44 A CB -0.713 18.494 19.000 0.344 0.000 0.818 44 A HN 0.564 nan 8.150 nan 0.000 0.443 45 Q N -1.854 117.460 119.800 -0.810 0.000 2.046 45 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 45 Q C 1.984 177.575 176.000 -0.683 0.000 0.975 45 Q CA 1.979 56.830 55.803 -1.586 0.000 0.836 45 Q CB -0.374 27.729 28.738 -1.059 0.000 0.896 45 Q HN 0.747 nan 8.270 nan 0.000 0.428 46 Y N 1.328 121.404 120.300 -0.374 0.000 2.128 46 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 46 Y C 2.120 177.937 175.900 -0.139 0.000 1.154 46 Y CA 2.314 60.314 58.100 -0.167 0.000 1.149 46 Y CB -0.222 38.170 38.460 -0.113 0.000 0.976 46 Y HN 0.267 nan 8.280 nan 0.000 0.505 47 E N -0.956 119.184 120.200 -0.101 0.000 2.110 47 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 47 E C 2.376 178.864 176.600 -0.188 0.000 0.988 47 E CA 1.263 57.580 56.400 -0.139 0.000 0.804 47 E CB -0.494 29.198 29.700 -0.013 0.000 0.745 47 E HN 0.592 nan 8.360 nan 0.000 0.458 48 c N -0.073 118.375 118.600 -0.253 0.000 2.462 48 c HA -0.134 4.436 4.570 -0.000 0.000 0.278 48 c C 2.410 176.360 174.090 -0.233 0.000 1.253 48 c CA 0.845 57.033 56.329 -0.236 0.000 1.713 48 c CB -1.212 41.133 42.510 -0.274 0.000 2.049 48 c HN 0.595 nan 8.230 nan 0.000 0.477 49 Y N 0.251 120.422 120.300 -0.215 0.000 2.274 49 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 49 Y C 2.873 178.660 175.900 -0.188 0.000 1.145 49 Y CA 1.323 59.322 58.100 -0.168 0.000 1.203 49 Y CB -0.275 38.072 38.460 -0.189 0.000 0.984 49 Y HN 0.378 nan 8.280 nan 0.000 0.533 50 Q N 0.587 120.286 119.800 -0.168 0.000 2.084 50 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 50 Q C 2.603 178.547 176.000 -0.093 0.000 0.978 50 Q CA 2.066 57.744 55.803 -0.209 0.000 0.844 50 Q CB -0.524 28.001 28.738 -0.355 0.000 0.898 50 Q HN 0.594 nan 8.270 nan 0.000 0.426 51 K N 0.883 121.239 120.400 -0.072 0.000 2.057 51 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 51 K C 2.016 178.626 176.600 0.016 0.000 1.050 51 K CA 1.271 57.543 56.287 -0.024 0.000 0.935 51 K CB -0.882 31.609 32.500 -0.016 0.000 0.715 51 K HN 0.249 nan 8.250 nan 0.000 0.439 52 I N 0.211 120.807 120.570 0.044 0.000 2.226 52 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 52 I C 2.895 179.060 176.117 0.080 0.000 1.100 52 I CA 1.475 62.832 61.300 0.095 0.000 1.374 52 I CB -0.065 38.037 38.000 0.171 0.000 1.057 52 I HN 0.393 nan 8.210 nan 0.000 0.413 53 M N 0.144 119.780 119.600 0.060 0.000 2.156 53 M HA -0.204 4.276 4.480 -0.000 0.000 0.264 53 M C 1.705 178.013 176.300 0.013 0.000 1.067 53 M CA 1.821 57.139 55.300 0.031 0.000 1.131 53 M CB -0.116 32.487 32.600 0.004 0.000 1.368 53 M HN 0.237 nan 8.290 nan 0.000 0.416 54 Q N 1.285 121.085 119.800 0.000 0.000 2.329 54 Q HA 0.011 4.351 4.340 -0.000 0.000 0.208 54 Q C -0.978 175.024 176.000 0.004 0.000 0.934 54 Q CA 0.186 55.987 55.803 -0.004 0.000 0.951 54 Q CB 0.023 28.751 28.738 -0.017 0.000 1.017 54 Q HN 0.646 nan 8.270 nan 0.000 0.490 61 E N 0.883 121.086 120.200 0.005 0.000 2.044 61 E HA 0.689 5.039 4.350 -0.000 0.000 0.282 61 E C 0.962 177.702 176.600 0.233 0.000 1.031 61 E CA 0.430 56.887 56.400 0.095 0.000 0.824 61 E CB 0.631 nan 29.700 nan 0.000 1.076 61 E HN 2.748 nan 8.360 nan 0.000 0.395 62 G N -1.133 107.785 108.800 0.196 0.000 2.362 62 G HA2 0.423 4.383 3.960 -0.000 0.000 0.517 62 G HA3 0.423 4.383 3.960 -0.000 0.000 0.517 62 G C -0.057 174.982 174.900 0.232 0.000 1.256 62 G CA -0.061 45.150 45.100 0.186 0.000 1.027 62 G HN 1.734 nan 8.290 nan 0.000 0.491 63 V N -0.640 119.323 119.914 0.082 0.000 2.406 63 V HA 0.779 4.899 4.120 -0.000 0.000 0.272 63 V C -0.495 175.563 176.094 -0.061 0.000 1.043 63 V CA -0.463 61.861 62.300 0.039 0.000 0.915 63 V CB 0.654 32.453 31.823 -0.039 0.000 0.988 63 V HN 1.014 nan 8.190 nan 0.000 0.466 64 Y N 2.917 123.168 120.300 -0.081 0.000 2.553 64 Y HA 0.621 5.171 4.550 -0.000 0.000 0.347 64 Y C 0.050 175.841 175.900 -0.181 0.000 1.019 64 Y CA -1.076 56.955 58.100 -0.115 0.000 1.032 64 Y CB 2.042 40.466 38.460 -0.060 0.000 1.284 64 Y HN 0.668 nan 8.280 nan 0.000 0.466 65 c N 2.122 120.609 118.600 -0.188 0.000 2.369 65 c HA 0.574 5.143 4.570 -0.000 0.000 0.358 65 c C 0.826 174.873 174.090 -0.072 0.000 1.274 65 c CA -0.617 55.440 56.329 -0.453 0.000 1.935 65 c CB -0.732 40.896 42.510 -1.471 0.000 2.431 65 c HN 0.960 nan 8.230 nan 0.000 0.545 66 N N 2.207 120.974 118.700 0.111 0.000 2.482 66 N HA 0.282 5.022 4.740 -0.000 0.000 0.260 66 N C 0.176 175.965 175.510 0.465 0.000 1.236 66 N CA -0.328 52.874 53.050 0.254 0.000 0.938 66 N CB 0.409 39.019 38.487 0.205 0.000 1.128 66 N HN 0.842 nan 8.380 nan 0.000 0.448 67 R N 0.270 120.981 120.500 0.352 0.000 2.583 67 R HA 0.195 4.535 4.340 -0.000 0.000 0.274 67 R C -0.183 176.317 176.300 0.334 0.000 0.998 67 R CA 0.767 57.081 56.100 0.357 0.000 1.081 67 R CB -0.044 30.391 30.300 0.225 0.000 0.940 67 R HN 0.698 nan 8.270 nan 0.000 0.413 68 T N 3.899 118.625 114.554 0.287 0.000 2.883 68 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 68 T C -1.837 172.966 174.700 0.173 0.000 1.158 68 T CA -0.718 61.494 62.100 0.186 0.000 1.007 68 T CB 0.812 69.719 68.868 0.066 0.000 1.186 68 T HN 0.682 nan 8.240 nan 0.000 0.499 69 W N 5.267 126.511 121.300 -0.094 0.000 2.329 69 W HA 0.311 4.971 4.660 -0.000 0.000 0.312 69 W C -0.044 176.466 176.519 -0.014 0.000 1.054 69 W CA -0.771 56.486 57.345 -0.147 0.000 1.245 69 W CB 1.182 30.345 29.460 -0.495 0.000 1.255 69 W HN 0.923 nan 8.180 nan 0.000 0.436 70 D N 2.965 123.074 120.400 -0.485 0.000 2.349 70 D HA 0.123 4.763 4.640 -0.000 0.000 0.215 70 D C 1.531 177.407 176.300 -0.707 0.000 1.016 70 D CA 0.926 54.660 54.000 -0.442 0.000 0.870 70 D CB 0.276 40.980 40.800 -0.161 0.000 0.917 70 D HN 0.706 nan 8.370 nan 0.000 0.524 71 G N -0.940 106.954 108.800 -1.510 0.000 2.278 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.210 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.210 71 G C 0.598 175.072 174.900 -0.709 0.000 1.000 71 G CA 0.108 44.621 45.100 -0.978 0.000 0.635 71 G HN 0.190 nan 8.290 nan 0.000 0.495 72 W N 0.055 120.833 121.300 -0.869 0.000 3.728 72 W HA 0.615 5.275 4.660 -0.000 0.000 0.210 72 W C 0.771 177.212 176.519 -0.129 0.000 1.105 72 W CA 0.136 57.337 57.345 -0.240 0.000 1.561 72 W CB 0.116 29.557 29.460 -0.032 0.000 0.718 72 W HN 0.121 nan 8.180 nan 0.000 0.847 73 L N 0.039 121.227 121.223 -0.057 0.000 2.371 73 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 73 L C -0.552 176.285 176.870 -0.056 0.000 1.006 73 L CA -0.725 54.127 54.840 0.021 0.000 0.818 73 L CB 2.571 44.544 42.059 -0.143 0.000 1.354 73 L HN -0.366 nan 8.230 nan 0.000 0.415 74 c N 1.148 119.750 118.600 0.005 0.000 2.388 74 c HA 0.604 5.174 4.570 -0.000 0.000 0.362 74 c C -1.043 172.853 174.090 -0.323 0.000 1.266 74 c CA -0.484 55.870 56.329 0.041 0.000 2.028 74 c CB -0.078 42.492 42.510 0.100 0.000 2.440 74 c HN 0.672 nan 8.230 nan 0.000 0.547 75 W N 5.660 126.953 121.300 -0.011 0.000 2.683 75 W HA 0.416 5.076 4.660 -0.000 0.000 0.329 75 W C 0.112 176.705 176.519 0.123 0.000 1.037 75 W CA -0.550 56.778 57.345 -0.028 0.000 1.232 75 W CB 0.663 29.930 29.460 -0.323 0.000 1.390 75 W HN 0.618 nan 8.180 nan 0.000 0.465 76 N N 1.704 120.626 118.700 0.370 0.000 2.399 76 N HA 0.053 4.793 4.740 -0.000 0.000 0.250 76 N C -0.570 175.198 175.510 0.431 0.000 1.272 76 N CA -0.091 53.150 53.050 0.318 0.000 0.928 76 N CB 0.478 39.095 38.487 0.215 0.000 1.158 76 N HN 0.472 nan 8.380 nan 0.000 0.463 77 D N -0.332 120.259 120.400 0.318 0.000 2.455 77 D HA 0.227 4.867 4.640 -0.000 0.000 0.241 77 D C -0.213 176.286 176.300 0.330 0.000 1.138 77 D CA 0.125 54.309 54.000 0.308 0.000 0.877 77 D CB 0.782 41.689 40.800 0.177 0.000 1.187 77 D HN -0.017 nan 8.370 nan 0.000 0.451 78 V N 0.737 120.819 119.914 0.281 0.000 3.049 78 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 78 V C -0.862 175.190 176.094 -0.070 0.000 1.148 78 V CA -0.997 61.408 62.300 0.176 0.000 0.990 78 V CB 2.009 33.920 31.823 0.145 0.000 1.039 78 V HN 0.810 nan 8.190 nan 0.000 0.430 79 A N 3.768 126.378 122.820 -0.350 0.000 2.498 79 A HA 0.698 5.018 4.320 -0.000 0.000 0.239 79 A C 0.683 178.010 177.584 -0.427 0.000 1.068 79 A CA 0.545 52.129 52.037 -0.756 0.000 0.766 79 A CB 0.205 18.840 19.000 -0.608 0.000 1.003 79 A HN 2.014 nan 8.150 nan 0.000 0.497 80 A N 1.250 123.827 122.820 -0.405 0.000 2.540 80 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 80 A C 1.608 179.072 177.584 -0.199 0.000 1.061 80 A CA 0.829 52.706 52.037 -0.266 0.000 0.758 80 A CB -0.739 18.138 19.000 -0.204 0.000 0.991 80 A HN 2.790 nan 8.150 nan 0.000 0.502 81 G N 1.956 110.663 108.800 -0.155 0.000 2.143 81 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.249 81 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.249 81 G C 0.261 175.105 174.900 -0.093 0.000 0.981 81 G CA 0.529 45.566 45.100 -0.105 0.000 0.665 81 G HN 1.417 nan 8.290 nan 0.000 0.528 82 T N -0.514 113.976 114.554 -0.107 0.000 2.925 82 T HA 0.616 4.965 4.350 -0.000 0.000 0.285 82 T C -0.302 174.383 174.700 -0.025 0.000 1.021 82 T CA -0.380 61.683 62.100 -0.061 0.000 1.042 82 T CB 2.667 71.502 68.868 -0.055 0.000 1.037 82 T HN 0.354 nan 8.240 nan 0.000 0.481 83 E N 1.393 121.594 120.200 0.001 0.000 2.114 83 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 83 E C -0.682 175.959 176.600 0.069 0.000 0.896 83 E CA -0.491 55.918 56.400 0.014 0.000 0.750 83 E CB 0.683 30.372 29.700 -0.018 0.000 1.121 83 E HN 0.516 nan 8.360 nan 0.000 0.413 84 S N 4.058 119.836 115.700 0.129 0.000 2.617 84 S HA 0.481 4.950 4.470 -0.000 0.000 0.269 84 S C -0.207 174.575 174.600 0.303 0.000 1.292 84 S CA -0.404 57.955 58.200 0.265 0.000 1.010 84 S CB 0.957 64.449 63.200 0.486 0.000 0.944 84 S HN 0.664 nan 8.310 nan 0.000 0.536 85 M N 1.501 121.317 119.600 0.360 0.000 2.433 85 M HA 0.386 4.866 4.480 -0.000 0.000 0.290 85 M C -1.714 174.682 176.300 0.160 0.000 1.173 85 M CA -0.265 55.196 55.300 0.268 0.000 0.905 85 M CB 1.895 34.567 32.600 0.120 0.000 1.692 85 M HN 0.707 nan 8.290 nan 0.000 0.462 86 Q N 1.951 121.785 119.800 0.056 0.000 2.590 86 Q HA 0.547 4.887 4.340 -0.000 0.000 0.295 86 Q C -1.700 174.260 176.000 -0.067 0.000 0.973 86 Q CA -1.130 54.610 55.803 -0.105 0.000 0.768 86 Q CB 2.237 30.753 28.738 -0.370 0.000 1.479 86 Q HN 0.468 nan 8.270 nan 0.000 0.419 87 L N 0.729 121.903 121.223 -0.082 0.000 2.436 87 L HA 0.272 4.612 4.340 -0.000 0.000 0.265 87 L C 0.063 176.895 176.870 -0.063 0.000 1.168 87 L CA -0.224 54.579 54.840 -0.062 0.000 0.815 87 L CB 0.233 42.256 42.059 -0.060 0.000 1.109 87 L HN 0.795 nan 8.230 nan 0.000 0.462 88 c N 4.187 122.760 118.600 -0.044 0.000 2.634 88 c HA 0.153 4.723 4.570 -0.000 0.000 0.417 88 c C -1.434 172.617 174.090 -0.065 0.000 1.334 88 c CA -0.722 55.599 56.329 -0.013 0.000 1.829 88 c CB -0.257 42.208 42.510 -0.076 0.000 2.665 88 c HN 0.571 nan 8.230 nan 0.000 0.614 89 P HA 0.152 nan 4.420 nan 0.000 0.274 89 P C -0.291 176.729 177.300 -0.467 0.000 1.231 89 P CA 0.117 62.891 63.100 -0.543 0.000 0.790 89 P CB 0.649 31.587 31.700 -1.269 0.000 0.951 90 D N 0.369 120.487 120.400 -0.470 0.000 2.413 90 D HA -0.065 4.575 4.640 -0.000 0.000 0.237 90 D C 0.704 176.809 176.300 -0.325 0.000 1.171 90 D CA -0.071 53.770 54.000 -0.266 0.000 0.839 90 D CB -0.697 40.019 40.800 -0.141 0.000 0.950 90 D HN 0.169 nan 8.370 nan 0.000 0.499 91 Y N 0.298 120.214 120.300 -0.640 0.000 2.293 91 Y HA 0.088 4.638 4.550 -0.000 0.000 0.291 91 Y C 0.483 175.669 175.900 -1.189 0.000 1.137 91 Y CA -0.050 57.398 58.100 -1.087 0.000 1.202 91 Y CB -0.628 36.734 38.460 -1.829 0.000 0.990 91 Y HN -0.057 nan 8.280 nan 0.000 0.537 92 F N -2.168 117.554 119.950 -0.380 0.000 2.532 92 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 92 F C 1.264 176.970 175.800 -0.158 0.000 1.089 92 F CA -1.016 56.775 58.000 -0.349 0.000 0.926 92 F CB 0.772 39.391 39.000 -0.636 0.000 1.168 92 F HN -0.211 nan 8.300 nan 0.000 0.459 93 Q N 0.743 120.599 119.800 0.093 0.000 2.234 93 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 93 Q C 0.966 177.037 176.000 0.119 0.000 0.980 93 Q CA 2.076 57.925 55.803 0.077 0.000 0.869 93 Q CB -1.037 27.735 28.738 0.056 0.000 0.912 93 Q HN 0.736 nan 8.270 nan 0.000 0.436 94 D N -2.077 118.424 120.400 0.169 0.000 2.328 94 D HA 0.108 4.748 4.640 -0.000 0.000 0.226 94 D C -0.559 175.975 176.300 0.389 0.000 1.066 94 D CA -0.367 53.761 54.000 0.213 0.000 0.861 94 D CB -0.138 40.763 40.800 0.168 0.000 0.912 94 D HN 0.357 nan 8.370 nan 0.000 0.521 95 F N 1.453 121.437 119.950 0.058 0.000 2.422 95 F HA 0.278 4.805 4.527 -0.000 0.000 0.333 95 F C 0.449 176.247 175.800 -0.003 0.000 1.095 95 F CA -1.928 56.090 58.000 0.029 0.000 1.038 95 F CB 1.492 40.502 39.000 0.017 0.000 1.156 95 F HN -0.273 nan 8.300 nan 0.000 0.483 96 D N 5.518 125.955 120.400 0.062 0.000 2.443 96 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 96 D C -1.785 174.510 176.300 -0.008 0.000 1.097 96 D CA -2.455 51.555 54.000 0.017 0.000 0.865 96 D CB 1.541 42.332 40.800 -0.015 0.000 1.034 96 D HN 0.128 nan 8.370 nan 0.000 0.511 97 P HA -0.126 nan 4.420 nan 0.000 0.228 97 P C 0.917 178.199 177.300 -0.031 0.000 1.151 97 P CA 0.677 63.764 63.100 -0.022 0.000 0.770 97 P CB 0.171 31.855 31.700 -0.027 0.000 0.786 98 S N -2.394 113.291 115.700 -0.025 0.000 2.528 98 S HA 0.041 4.511 4.470 -0.000 0.000 0.219 98 S C 0.913 175.495 174.600 -0.029 0.000 0.985 98 S CA -0.129 58.057 58.200 -0.024 0.000 0.914 98 S CB -0.506 62.684 63.200 -0.017 0.000 0.776 98 S HN 0.002 nan 8.310 nan 0.000 0.526 99 E N 2.084 122.260 120.200 -0.040 0.000 2.374 99 E HA 0.357 4.707 4.350 -0.000 0.000 0.260 99 E C -0.518 176.054 176.600 -0.047 0.000 1.101 99 E CA -0.018 56.352 56.400 -0.049 0.000 0.907 99 E CB 0.590 30.244 29.700 -0.077 0.000 1.014 99 E HN 0.296 nan 8.360 nan 0.000 0.427 100 K N 0.986 121.363 120.400 -0.039 0.000 2.123 100 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 100 K C -1.093 175.488 176.600 -0.032 0.000 0.960 100 K CA -0.947 55.325 56.287 -0.026 0.000 0.872 100 K CB 1.838 34.332 32.500 -0.010 0.000 1.079 100 K HN 0.216 nan 8.250 nan 0.000 0.440 101 V N 1.762 121.670 119.914 -0.010 0.000 2.513 101 V HA 0.379 4.499 4.120 -0.000 0.000 0.299 101 V C 0.039 176.177 176.094 0.074 0.000 1.035 101 V CA -0.706 61.571 62.300 -0.038 0.000 0.889 101 V CB 1.641 33.435 31.823 -0.049 0.000 0.988 101 V HN 1.006 nan 8.190 nan 0.000 0.440 102 T N 1.444 115.947 114.554 -0.085 0.000 2.907 102 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 102 T C -0.925 173.517 174.700 -0.430 0.000 1.043 102 T CA -0.891 61.139 62.100 -0.116 0.000 1.003 102 T CB 2.291 71.106 68.868 -0.088 0.000 1.084 102 T HN 0.632 nan 8.240 nan 0.000 0.483 103 K N 1.050 121.121 120.400 -0.548 0.000 2.553 103 K HA 0.671 4.991 4.320 -0.000 0.000 0.250 103 K C -1.123 175.371 176.600 -0.177 0.000 0.953 103 K CA -0.727 55.153 56.287 -0.679 0.000 0.800 103 K CB 1.780 33.247 32.500 -1.721 0.000 1.243 103 K HN 0.890 nan 8.250 nan 0.000 0.435 104 I N 2.469 123.034 120.570 -0.007 0.000 2.331 104 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 104 I C -0.138 176.118 176.117 0.231 0.000 0.998 104 I CA -0.805 60.546 61.300 0.084 0.000 1.267 104 I CB 0.674 38.641 38.000 -0.054 0.000 1.386 104 I HN 0.836 nan 8.210 nan 0.000 0.476 105 c N 6.998 125.599 118.600 0.002 0.000 2.265 105 c HA 0.659 5.229 4.570 -0.000 0.000 0.332 105 c C 0.454 174.455 174.090 -0.147 0.000 1.248 105 c CA -0.629 55.516 56.329 -0.307 0.000 1.727 105 c CB -0.782 41.354 42.510 -0.624 0.000 2.348 105 c HN 1.032 nan 8.230 nan 0.000 0.519 106 D N 4.112 124.468 120.400 -0.073 0.000 2.372 106 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 106 D C 0.955 177.207 176.300 -0.079 0.000 1.297 106 D CA -0.002 53.982 54.000 -0.026 0.000 0.958 106 D CB 0.589 41.415 40.800 0.043 0.000 1.114 106 D HN 0.642 nan 8.370 nan 0.000 0.496 107 Q N -0.375 119.395 119.800 -0.051 0.000 2.181 107 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 107 Q C 0.917 176.877 176.000 -0.067 0.000 0.980 107 Q CA 1.745 57.512 55.803 -0.061 0.000 0.862 107 Q CB -0.321 28.395 28.738 -0.038 0.000 0.905 107 Q HN 0.509 nan 8.270 nan 0.000 0.429 108 D N -0.447 119.919 120.400 -0.056 0.000 2.349 108 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 108 D C 0.656 176.913 176.300 -0.072 0.000 1.029 108 D CA 0.945 54.914 54.000 -0.051 0.000 0.879 108 D CB 0.121 40.902 40.800 -0.032 0.000 0.906 108 D HN 0.437 nan 8.370 nan 0.000 0.528 109 G N 1.382 110.110 108.800 -0.120 0.000 2.182 109 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 109 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 109 G C -0.154 174.634 174.900 -0.187 0.000 1.042 109 G CA -0.378 44.621 45.100 -0.169 0.000 0.775 109 G HN 0.188 nan 8.290 nan 0.000 0.501 110 N N -0.573 118.028 118.700 -0.165 0.000 2.314 110 N HA 0.452 5.192 4.740 -0.000 0.000 0.294 110 N C -0.035 175.419 175.510 -0.093 0.000 1.029 110 N CA -0.589 52.399 53.050 -0.104 0.000 0.845 110 N CB 0.949 39.425 38.487 -0.018 0.000 1.321 110 N HN 0.296 nan 8.380 nan 0.000 0.481 111 W N 1.488 122.806 121.300 0.029 0.000 2.193 111 W HA 0.118 4.778 4.660 -0.000 0.000 0.338 111 W C 1.023 177.580 176.519 0.063 0.000 1.310 111 W CA -0.452 56.910 57.345 0.028 0.000 1.243 111 W CB 0.230 29.688 29.460 -0.004 0.000 1.165 111 W HN 0.377 nan 8.180 nan 0.000 0.566 112 F N 4.435 124.534 119.950 0.248 0.000 2.629 112 F HA 0.078 4.605 4.527 -0.000 0.000 0.377 112 F C 0.522 176.432 175.800 0.183 0.000 1.101 112 F CA 0.229 58.325 58.000 0.161 0.000 1.301 112 F CB 0.356 39.443 39.000 0.145 0.000 1.062 112 F HN 0.255 nan 8.300 nan 0.000 0.583 113 R N 4.525 124.575 120.500 -0.750 0.000 2.494 113 R HA 0.163 4.502 4.340 -0.000 0.000 0.305 113 R C -0.716 175.035 176.300 -0.914 0.000 0.959 113 R CA -1.087 54.699 56.100 -0.523 0.000 0.864 113 R CB 1.095 31.243 30.300 -0.253 0.000 1.159 113 R HN 0.637 nan 8.270 nan 0.000 0.446 114 H N 5.556 124.357 119.070 -0.448 0.000 3.004 114 H HA 0.011 4.567 4.556 -0.000 0.000 0.316 114 H C -1.492 173.657 175.328 -0.298 0.000 1.014 114 H CA -1.214 54.617 56.048 -0.361 0.000 1.454 114 H CB 1.279 30.851 29.762 -0.317 0.000 1.472 114 H HN 0.411 nan 8.280 nan 0.000 0.571 115 P HA -0.134 nan 4.420 nan 0.000 0.218 115 P C 1.036 178.347 177.300 0.018 0.000 1.148 115 P CA 1.572 64.595 63.100 -0.128 0.000 0.822 115 P CB 0.163 31.775 31.700 -0.147 0.000 0.784 116 A N 0.538 123.491 122.820 0.221 0.000 1.898 116 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 116 A C 2.372 179.977 177.584 0.035 0.000 1.183 116 A CA 2.156 54.271 52.037 0.130 0.000 0.622 116 A CB -1.089 17.995 19.000 0.139 0.000 0.824 116 A HN 0.399 nan 8.150 nan 0.000 0.444 117 S N -2.449 113.263 115.700 0.020 0.000 2.499 117 S HA 0.112 4.582 4.470 -0.000 0.000 0.225 117 S C 0.831 175.418 174.600 -0.022 0.000 1.050 117 S CA 0.846 59.016 58.200 -0.050 0.000 0.928 117 S CB -0.050 63.072 63.200 -0.129 0.000 0.803 117 S HN 0.569 nan 8.310 nan 0.000 0.506 118 N N 0.942 119.635 118.700 -0.011 0.000 2.937 118 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 118 N C -0.224 175.278 175.510 -0.014 0.000 1.069 118 N CA 0.737 53.768 53.050 -0.032 0.000 0.822 118 N CB -1.438 37.033 38.487 -0.028 0.000 1.122 118 N HN 0.726 nan 8.380 nan 0.000 0.554 119 R N 0.270 120.780 120.500 0.016 0.000 2.368 119 R HA 0.424 4.764 4.340 -0.000 0.000 0.302 119 R C -0.532 175.827 176.300 0.099 0.000 1.002 119 R CA -0.138 55.992 56.100 0.049 0.000 0.929 119 R CB 0.613 30.947 30.300 0.056 0.000 1.073 119 R HN 0.120 nan 8.270 nan 0.000 0.464 120 T N 4.209 118.813 114.554 0.083 0.000 2.871 120 T HA -0.064 4.286 4.350 -0.000 0.000 0.296 120 T C -0.915 173.901 174.700 0.192 0.000 0.998 120 T CA 0.595 62.760 62.100 0.107 0.000 1.162 120 T CB 0.042 68.952 68.868 0.069 0.000 0.947 120 T HN 0.503 nan 8.240 nan 0.000 0.536 121 W N 3.118 124.456 121.300 0.063 0.000 2.683 121 W HA 0.453 5.113 4.660 -0.000 0.000 0.329 121 W C -0.588 175.986 176.519 0.091 0.000 1.037 121 W CA -0.561 56.861 57.345 0.128 0.000 1.232 121 W CB 1.364 30.991 29.460 0.279 0.000 1.390 121 W HN 0.480 nan 8.180 nan 0.000 0.465 122 T N 4.590 118.733 114.554 -0.686 0.000 2.867 122 T HA 0.109 4.459 4.350 -0.000 0.000 0.282 122 T C -0.401 173.428 174.700 -1.451 0.000 1.000 122 T CA -0.574 61.008 62.100 -0.864 0.000 1.042 122 T CB 0.870 69.360 68.868 -0.630 0.000 0.973 122 T HN 0.343 nan 8.240 nan 0.000 0.465 123 N N 1.714 119.763 118.700 -1.085 0.000 2.448 123 N HA 0.096 4.836 4.740 -0.000 0.000 0.250 123 N C -0.647 174.525 175.510 -0.562 0.000 1.136 123 N CA 0.007 52.551 53.050 -0.843 0.000 0.953 123 N CB -0.192 38.092 38.487 -0.339 0.000 1.251 123 N HN 0.604 nan 8.380 nan 0.000 0.502 124 Y N 0.670 120.811 120.300 -0.264 0.000 2.555 124 Y HA 0.061 4.611 4.550 -0.000 0.000 0.259 124 Y C 2.115 177.997 175.900 -0.029 0.000 1.179 124 Y CA -0.097 57.976 58.100 -0.045 0.000 1.230 124 Y CB 0.288 38.854 38.460 0.177 0.000 1.146 124 Y HN 0.558 nan 8.280 nan 0.000 0.526 125 T N -2.635 111.990 114.554 0.119 0.000 2.759 125 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 125 T C 1.625 176.346 174.700 0.034 0.000 1.042 125 T CA 1.311 63.488 62.100 0.128 0.000 1.140 125 T CB 0.016 68.993 68.868 0.181 0.000 0.864 125 T HN 0.169 nan 8.240 nan 0.000 0.455 126 Q N 0.192 119.984 119.800 -0.014 0.000 2.378 126 Q HA 0.126 4.466 4.340 -0.000 0.000 0.205 126 Q C 2.662 178.584 176.000 -0.131 0.000 0.954 126 Q CA 0.675 56.447 55.803 -0.052 0.000 0.901 126 Q CB -1.136 27.577 28.738 -0.043 0.000 0.981 126 Q HN 0.687 nan 8.270 nan 0.000 0.483 127 c N 0.822 119.270 118.600 -0.254 0.000 2.425 127 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 127 c C 1.640 175.424 174.090 -0.510 0.000 1.280 127 c CA 1.081 57.068 56.329 -0.571 0.000 1.744 127 c CB -1.563 40.197 42.510 -1.250 0.000 1.989 127 c HN 0.663 nan 8.230 nan 0.000 0.491 128 N N -0.307 118.210 118.700 -0.305 0.000 2.746 128 N HA 0.587 5.327 4.740 -0.000 0.000 0.250 128 N C -0.850 174.651 175.510 -0.016 0.000 1.146 128 N CA 0.022 53.034 53.050 -0.063 0.000 0.828 128 N CB 0.700 39.230 38.487 0.073 0.000 1.158 128 N HN 0.172 nan 8.380 nan 0.000 0.519 129 V N 0.000 119.905 119.914 -0.015 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.302 62.300 0.004 0.000 1.235 129 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556