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 2w8b_1_C DATA FIRST_RESID 68 DATA SEQUENCE NNIVYFDLDK YDIRSDFAQM LDAHANFLRS XXSYKVTVEG HADERGTPEY DATA SEQUENCE NISLGERRAN AVKMYLQGKG VSADQISIVS YGKEKPAVLG HDEAAYSKNR DATA SEQUENCE RAVLVY 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 68 N HA 0.000 nan 4.740 nan 0.000 0.220 68 N C 0.000 175.615 175.510 0.176 0.000 1.280 68 N CA 0.000 53.133 53.050 0.138 0.000 0.885 68 N CB 0.000 38.568 38.487 0.135 0.000 1.341 69 N N 1.139 119.915 118.700 0.127 0.000 2.338 69 N HA 0.263 5.003 4.740 -0.000 0.000 0.251 69 N C -0.722 174.739 175.510 -0.081 0.000 1.199 69 N CA -0.246 52.857 53.050 0.087 0.000 0.879 69 N CB 0.553 39.119 38.487 0.131 0.000 1.159 69 N HN 0.324 nan 8.380 nan 0.000 0.514 70 I N 0.784 121.278 120.570 -0.126 0.000 2.433 70 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 70 I C -0.565 175.191 176.117 -0.602 0.000 1.001 70 I CA -1.215 59.874 61.300 -0.351 0.000 1.119 70 I CB 2.327 40.063 38.000 -0.439 0.000 1.289 70 I HN -0.266 nan 8.210 nan 0.000 0.438 71 V N 6.688 126.139 119.914 -0.772 0.000 2.427 71 V HA 0.358 4.477 4.120 -0.000 0.000 0.286 71 V C -0.612 174.631 176.094 -1.418 0.000 1.034 71 V CA -0.494 60.978 62.300 -1.380 0.000 0.893 71 V CB 1.286 32.536 31.823 -0.955 0.000 0.982 71 V HN 0.438 nan 8.190 nan 0.000 0.452 72 Y N 3.515 122.915 120.300 -1.499 0.000 2.534 72 Y HA 0.752 5.302 4.550 -0.001 0.000 0.329 72 Y C -0.359 175.086 175.900 -0.759 0.000 1.154 72 Y CA -0.577 57.130 58.100 -0.654 0.000 1.192 72 Y CB 1.853 40.197 38.460 -0.192 0.000 1.275 72 Y HN 0.494 nan 8.280 nan 0.000 0.491 73 F N 0.061 120.084 119.950 0.121 0.000 2.588 73 F HA 0.307 4.834 4.527 -0.001 0.000 0.310 73 F C -0.406 175.435 175.800 0.067 0.000 1.082 73 F CA -1.319 56.720 58.000 0.066 0.000 0.929 73 F CB 1.320 40.330 39.000 0.017 0.000 1.254 73 F HN 0.383 nan 8.300 nan 0.000 0.455 74 D N 1.179 121.713 120.400 0.224 0.000 2.371 74 D HA 0.158 4.797 4.640 -0.000 0.000 0.242 74 D C -0.236 176.114 176.300 0.084 0.000 1.218 74 D CA -0.283 53.791 54.000 0.123 0.000 0.945 74 D CB 0.760 41.604 40.800 0.073 0.000 1.137 74 D HN 0.288 nan 8.370 nan 0.000 0.464 75 L N 1.528 122.784 121.223 0.055 0.000 2.490 75 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 75 L C 0.340 177.184 176.870 -0.044 0.000 1.201 75 L CA 0.170 55.028 54.840 0.030 0.000 0.869 75 L CB -0.419 41.668 42.059 0.046 0.000 1.123 75 L HN 0.321 nan 8.230 nan 0.000 0.484 76 D N 2.097 122.465 120.400 -0.054 0.000 2.845 76 D HA -0.248 4.392 4.640 -0.000 0.000 0.229 76 D C -0.121 175.855 176.300 -0.540 0.000 1.170 76 D CA 1.136 55.061 54.000 -0.124 0.000 0.717 76 D CB -0.541 40.239 40.800 -0.032 0.000 1.073 76 D HN 0.649 nan 8.370 nan 0.000 0.424 77 K N -1.119 118.944 120.400 -0.561 0.000 2.238 77 K HA 0.474 4.794 4.320 -0.000 0.000 0.239 77 K C 0.229 176.361 176.600 -0.780 0.000 0.987 77 K CA -0.677 55.130 56.287 -0.800 0.000 0.857 77 K CB 1.307 33.672 32.500 -0.225 0.000 1.154 77 K HN -0.129 nan 8.250 nan 0.000 0.439 78 Y N -0.900 119.447 120.300 0.078 0.000 2.515 78 Y HA 0.012 4.562 4.550 -0.000 0.000 0.267 78 Y C 0.333 176.388 175.900 0.259 0.000 1.058 78 Y CA -0.977 57.100 58.100 -0.037 0.000 1.231 78 Y CB 0.193 38.603 38.460 -0.084 0.000 1.350 78 Y HN 0.581 nan 8.280 nan 0.000 0.554 79 D N 2.358 122.968 120.400 0.350 0.000 2.372 79 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 79 D C -0.077 176.405 176.300 0.303 0.000 1.121 79 D CA 0.126 54.298 54.000 0.287 0.000 0.898 79 D CB 1.872 42.780 40.800 0.179 0.000 1.202 79 D HN -0.052 nan 8.370 nan 0.000 0.428 80 I N 1.713 122.412 120.570 0.215 0.000 2.297 80 I HA 0.183 4.352 4.170 -0.000 0.000 0.291 80 I C 1.168 177.338 176.117 0.088 0.000 1.033 80 I CA -0.502 60.855 61.300 0.094 0.000 1.253 80 I CB 0.348 38.356 38.000 0.013 0.000 1.396 80 I HN 0.326 nan 8.210 nan 0.000 0.476 81 R N 3.222 123.796 120.500 0.123 0.000 2.594 81 R HA 0.084 4.424 4.340 -0.000 0.000 0.272 81 R C 1.460 177.758 176.300 -0.003 0.000 1.074 81 R CA 0.121 56.273 56.100 0.087 0.000 1.105 81 R CB 1.025 31.388 30.300 0.106 0.000 1.008 81 R HN 0.790 nan 8.270 nan 0.000 0.472 82 S N 1.493 117.166 115.700 -0.045 0.000 2.402 82 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 82 S C 1.283 175.814 174.600 -0.115 0.000 1.021 82 S CA 1.240 59.415 58.200 -0.042 0.000 0.974 82 S CB -0.167 63.024 63.200 -0.014 0.000 0.800 82 S HN 0.821 nan 8.310 nan 0.000 0.484 83 D N 1.648 121.905 120.400 -0.238 0.000 2.144 83 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 83 D C 1.583 177.672 176.300 -0.352 0.000 0.984 83 D CA 0.975 54.778 54.000 -0.329 0.000 0.834 83 D CB -1.005 39.513 40.800 -0.470 0.000 0.955 83 D HN 0.568 nan 8.370 nan 0.000 0.465 84 F N 1.407 121.285 119.950 -0.120 0.000 2.325 84 F HA 0.106 4.633 4.527 -0.001 0.000 0.299 84 F C 2.878 178.534 175.800 -0.239 0.000 1.090 84 F CA 0.574 58.470 58.000 -0.172 0.000 1.392 84 F CB -0.247 38.611 39.000 -0.236 0.000 1.053 84 F HN 0.020 nan 8.300 nan 0.000 0.521 85 A N 0.286 123.026 122.820 -0.135 0.000 1.908 85 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 85 A C 2.113 179.675 177.584 -0.037 0.000 1.181 85 A CA 1.856 53.743 52.037 -0.249 0.000 0.627 85 A CB -0.811 18.171 19.000 -0.031 0.000 0.818 85 A HN 0.443 nan 8.150 nan 0.000 0.445 86 Q N -1.431 118.359 119.800 -0.017 0.000 2.084 86 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 86 Q C 2.234 178.239 176.000 0.009 0.000 0.978 86 Q CA 1.545 57.348 55.803 0.001 0.000 0.844 86 Q CB -0.298 28.423 28.738 -0.029 0.000 0.898 86 Q HN 0.719 nan 8.270 nan 0.000 0.426 87 M N 0.628 120.245 119.600 0.028 0.000 2.132 87 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 87 M C 1.917 178.320 176.300 0.172 0.000 1.065 87 M CA 1.508 56.865 55.300 0.095 0.000 1.122 87 M CB -0.265 32.428 32.600 0.155 0.000 1.365 87 M HN 0.286 nan 8.290 nan 0.000 0.411 88 L N 0.144 121.419 121.223 0.086 0.000 2.046 88 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 88 L C 2.089 179.084 176.870 0.208 0.000 1.077 88 L CA 1.374 56.274 54.840 0.099 0.000 0.747 88 L CB -1.086 40.861 42.059 -0.187 0.000 0.896 88 L HN 0.256 nan 8.230 nan 0.000 0.432 89 D N 0.392 120.899 120.400 0.178 0.000 2.133 89 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 89 D C 2.194 178.513 176.300 0.033 0.000 0.997 89 D CA 1.646 55.737 54.000 0.152 0.000 0.840 89 D CB -0.084 40.787 40.800 0.119 0.000 0.947 89 D HN 0.336 nan 8.370 nan 0.000 0.452 90 A N 0.390 123.167 122.820 -0.072 0.000 2.015 90 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 90 A C 1.887 179.209 177.584 -0.437 0.000 1.163 90 A CA 1.144 52.980 52.037 -0.336 0.000 0.646 90 A CB -0.606 18.100 19.000 -0.490 0.000 0.806 90 A HN 0.345 nan 8.150 nan 0.000 0.448 91 H N -0.622 118.394 119.070 -0.091 0.000 2.363 91 H HA 0.017 4.572 4.556 -0.001 0.000 0.301 91 H C 2.592 178.002 175.328 0.137 0.000 1.074 91 H CA 1.219 57.336 56.048 0.114 0.000 1.354 91 H CB -0.324 29.548 29.762 0.183 0.000 1.397 91 H HN 0.523 nan 8.280 nan 0.000 0.516 92 A N 1.626 124.574 122.820 0.213 0.000 2.042 92 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 92 A C 2.072 179.723 177.584 0.112 0.000 1.167 92 A CA 1.901 54.033 52.037 0.159 0.000 0.649 92 A CB -0.242 18.843 19.000 0.143 0.000 0.809 92 A HN 0.422 nan 8.150 nan 0.000 0.457 93 N N -1.182 117.558 118.700 0.067 0.000 2.278 93 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 93 N C 1.138 176.735 175.510 0.144 0.000 1.023 93 N CA 0.648 53.732 53.050 0.058 0.000 0.862 93 N CB -0.610 37.866 38.487 -0.018 0.000 1.003 93 N HN 0.335 nan 8.380 nan 0.000 0.431 94 F N 1.314 121.255 119.950 -0.015 0.000 2.380 94 F HA -0.045 4.482 4.527 -0.001 0.000 0.299 94 F C 1.082 176.871 175.800 -0.018 0.000 1.064 94 F CA 0.545 58.508 58.000 -0.063 0.000 1.432 94 F CB -0.544 38.367 39.000 -0.148 0.000 1.089 94 F HN 0.013 nan 8.300 nan 0.000 0.562 95 L N 0.680 122.037 121.223 0.224 0.000 3.047 95 L HA 0.234 4.573 4.340 -0.000 0.000 0.242 95 L C -0.318 176.637 176.870 0.140 0.000 1.315 95 L CA -0.140 54.806 54.840 0.177 0.000 1.042 95 L CB -0.103 42.072 42.059 0.193 0.000 1.420 95 L HN -0.267 nan 8.230 nan 0.000 0.517 96 R N -0.029 120.546 120.500 0.126 0.000 2.513 96 R HA 0.574 4.914 4.340 -0.000 0.000 0.283 96 R C -0.909 175.453 176.300 0.102 0.000 1.535 96 R CA -0.428 55.733 56.100 0.102 0.000 1.315 96 R CB 1.233 31.581 30.300 0.079 0.000 1.163 96 R HN 0.002 nan 8.270 nan 0.000 0.573 101 Y N 1.518 121.859 120.300 0.069 0.000 2.974 101 Y HA 0.750 5.299 4.550 -0.000 0.000 0.310 101 Y C -1.683 174.283 175.900 0.111 0.000 1.526 101 Y CA -1.452 56.698 58.100 0.082 0.000 1.087 101 Y CB 1.113 39.620 38.460 0.078 0.000 1.404 101 Y HN 0.704 nan 8.280 nan 0.000 0.491 102 K N 2.358 123.378 120.400 1.034 0.000 2.581 102 K HA 0.529 4.849 4.320 -0.000 0.000 0.249 102 K C -2.148 174.515 176.600 0.104 0.000 0.966 102 K CA -0.528 55.981 56.287 0.370 0.000 0.811 102 K CB 2.202 34.887 32.500 0.308 0.000 1.223 102 K HN 0.526 nan 8.250 nan 0.000 0.438 103 V N 2.937 122.832 119.914 -0.033 0.000 2.716 103 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 103 V C -0.650 175.316 176.094 -0.212 0.000 1.053 103 V CA 0.067 62.174 62.300 -0.322 0.000 0.984 103 V CB 1.899 33.502 31.823 -0.366 0.000 1.021 103 V HN 0.821 nan 8.190 nan 0.000 0.467 104 T N 5.451 119.838 114.554 -0.278 0.000 2.756 104 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 104 T C -0.494 174.111 174.700 -0.158 0.000 0.985 104 T CA -0.206 61.804 62.100 -0.150 0.000 0.955 104 T CB 1.053 69.867 68.868 -0.091 0.000 0.930 104 T HN 0.515 nan 8.240 nan 0.000 0.451 105 V N 5.003 124.848 119.914 -0.116 0.000 2.389 105 V HA 0.206 4.325 4.120 -0.000 0.000 0.264 105 V C 0.541 176.593 176.094 -0.070 0.000 1.049 105 V CA -0.601 61.640 62.300 -0.099 0.000 0.932 105 V CB 0.243 32.017 31.823 -0.081 0.000 1.011 105 V HN 0.816 nan 8.190 nan 0.000 0.475 106 E N 3.868 124.049 120.200 -0.031 0.000 2.152 106 E HA 0.495 4.845 4.350 -0.000 0.000 0.285 106 E C 0.437 176.991 176.600 -0.077 0.000 1.043 106 E CA -0.197 56.204 56.400 0.002 0.000 0.839 106 E CB 1.653 31.442 29.700 0.150 0.000 1.069 106 E HN 0.792 nan 8.360 nan 0.000 0.399 107 G N 2.966 111.639 108.800 -0.211 0.000 2.417 107 G HA2 0.428 4.388 3.960 -0.000 0.000 0.334 107 G HA3 0.428 4.388 3.960 -0.000 0.000 0.334 107 G C -0.673 174.008 174.900 -0.364 0.000 1.150 107 G CA -0.319 44.662 45.100 -0.198 0.000 0.923 107 G HN 0.523 nan 8.290 nan 0.000 0.485 108 H N -0.526 118.544 119.070 0.000 0.000 3.012 108 H HA 0.638 5.194 4.556 0.000 0.000 0.367 108 H C -0.473 174.855 175.328 -0.000 0.000 1.211 108 H CA -0.426 55.638 56.048 0.026 0.000 1.139 108 H CB 2.283 32.074 29.762 0.047 0.000 1.838 108 H HN 0.800 nan 8.280 nan 0.000 0.550 109 A N 1.455 124.353 122.820 0.130 0.000 2.386 109 A HA 0.456 4.776 4.320 -0.000 0.000 0.308 109 A C -0.469 177.147 177.584 0.053 0.000 1.128 109 A CA -0.788 51.286 52.037 0.061 0.000 0.789 109 A CB 1.332 20.338 19.000 0.011 0.000 1.325 109 A HN 0.787 nan 8.150 nan 0.000 0.437 110 D N -0.780 119.612 120.400 -0.014 0.000 2.433 110 D HA 0.205 4.845 4.640 -0.000 0.000 0.255 110 D C 0.796 177.008 176.300 -0.146 0.000 1.226 110 D CA 0.235 54.169 54.000 -0.109 0.000 1.015 110 D CB 0.368 40.992 40.800 -0.293 0.000 1.091 110 D HN 0.666 nan 8.370 nan 0.000 0.527 111 E N -0.904 119.176 120.200 -0.199 0.000 2.435 111 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 111 E C 0.071 176.625 176.600 -0.077 0.000 1.029 111 E CA -0.158 56.208 56.400 -0.057 0.000 0.865 111 E CB -0.006 29.738 29.700 0.074 0.000 0.833 111 E HN 0.266 nan 8.360 nan 0.000 0.510 112 R N 1.044 121.431 120.500 -0.188 0.000 2.442 112 R HA 0.420 4.760 4.340 -0.000 0.000 0.291 112 R C 0.407 176.692 176.300 -0.025 0.000 1.069 112 R CA 0.685 56.730 56.100 -0.092 0.000 1.022 112 R CB 1.161 31.388 30.300 -0.121 0.000 0.976 112 R HN 0.346 nan 8.270 nan 0.000 0.443 113 G N 0.947 109.753 108.800 0.010 0.000 2.396 113 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 113 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 113 G C -0.769 174.165 174.900 0.057 0.000 1.248 113 G CA -0.445 44.686 45.100 0.053 0.000 1.033 113 G HN 0.727 nan 8.290 nan 0.000 0.502 114 T N -1.920 112.692 114.554 0.097 0.000 2.916 114 T HA 0.758 5.107 4.350 -0.000 0.000 0.292 114 T C -1.869 172.877 174.700 0.076 0.000 1.055 114 T CA -0.889 61.256 62.100 0.076 0.000 1.009 114 T CB 2.696 71.605 68.868 0.068 0.000 1.118 114 T HN 0.313 nan 8.240 nan 0.000 0.497 115 P HA -0.030 nan 4.420 nan 0.000 0.216 115 P C 1.516 178.826 177.300 0.017 0.000 1.153 115 P CA 0.906 64.027 63.100 0.035 0.000 0.848 115 P CB 0.178 31.897 31.700 0.032 0.000 0.787 116 E N -1.449 118.767 120.200 0.026 0.000 2.072 116 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 116 E C 2.064 178.655 176.600 -0.014 0.000 0.985 116 E CA 1.069 57.471 56.400 0.002 0.000 0.801 116 E CB -0.949 28.759 29.700 0.014 0.000 0.750 116 E HN 0.340 nan 8.360 nan 0.000 0.452 117 Y N 2.530 122.815 120.300 -0.025 0.000 2.181 117 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 117 Y C 1.687 177.567 175.900 -0.033 0.000 1.146 117 Y CA 1.664 59.747 58.100 -0.029 0.000 1.164 117 Y CB -0.254 38.193 38.460 -0.022 0.000 0.982 117 Y HN -0.009 nan 8.280 nan 0.000 0.515 118 N N 0.344 118.951 118.700 -0.155 0.000 2.453 118 N HA -0.133 4.606 4.740 -0.000 0.000 0.183 118 N C 1.699 177.079 175.510 -0.216 0.000 1.041 118 N CA 0.954 53.900 53.050 -0.172 0.000 0.900 118 N CB -0.304 38.172 38.487 -0.018 0.000 0.961 118 N HN 0.368 nan 8.380 nan 0.000 0.443 119 I N 0.619 121.061 120.570 -0.214 0.000 2.248 119 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 119 I C 2.267 178.221 176.117 -0.271 0.000 1.107 119 I CA 1.348 62.523 61.300 -0.209 0.000 1.373 119 I CB -1.353 36.537 38.000 -0.184 0.000 1.055 119 I HN 0.241 nan 8.210 nan 0.000 0.418 120 S N 1.254 116.717 115.700 -0.395 0.000 2.382 120 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 120 S C 2.057 176.450 174.600 -0.345 0.000 1.027 120 S CA 0.938 58.895 58.200 -0.405 0.000 0.991 120 S CB -0.853 62.008 63.200 -0.565 0.000 0.823 120 S HN 0.468 nan 8.310 nan 0.000 0.469 121 L N 1.428 122.472 121.223 -0.297 0.000 2.056 121 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 121 L C 3.095 179.863 176.870 -0.171 0.000 1.078 121 L CA 1.150 55.896 54.840 -0.157 0.000 0.749 121 L CB -1.395 40.642 42.059 -0.037 0.000 0.901 121 L HN 0.507 nan 8.230 nan 0.000 0.433 122 G N -0.225 108.475 108.800 -0.168 0.000 2.440 122 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 122 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 122 G C 1.464 176.237 174.900 -0.212 0.000 1.154 122 G CA 0.614 45.614 45.100 -0.168 0.000 0.767 122 G HN 0.421 nan 8.290 nan 0.000 0.552 123 E N 0.073 120.134 120.200 -0.233 0.000 2.106 123 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 123 E C 2.744 179.196 176.600 -0.246 0.000 0.984 123 E CA 0.303 56.569 56.400 -0.223 0.000 0.806 123 E CB -0.093 29.478 29.700 -0.216 0.000 0.750 123 E HN 0.336 nan 8.360 nan 0.000 0.458 124 R N 0.719 121.017 120.500 -0.336 0.000 2.091 124 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 124 R C 2.428 178.542 176.300 -0.309 0.000 1.136 124 R CA 1.316 57.154 56.100 -0.436 0.000 0.959 124 R CB -0.101 29.630 30.300 -0.948 0.000 0.856 124 R HN 0.067 nan 8.270 nan 0.000 0.437 125 R N 0.024 120.321 120.500 -0.337 0.000 2.062 125 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 125 R C 2.374 178.579 176.300 -0.159 0.000 1.136 125 R CA 1.397 57.219 56.100 -0.463 0.000 0.948 125 R CB -0.433 29.314 30.300 -0.920 0.000 0.845 125 R HN 0.187 nan 8.270 nan 0.000 0.430 126 A N 1.529 124.266 122.820 -0.138 0.000 1.940 126 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 126 A C 2.005 179.556 177.584 -0.054 0.000 1.176 126 A CA 1.636 53.627 52.037 -0.076 0.000 0.631 126 A CB -0.777 18.160 19.000 -0.105 0.000 0.814 126 A HN 0.398 nan 8.150 nan 0.000 0.446 127 N N 0.257 118.908 118.700 -0.082 0.000 2.142 127 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 127 N C 1.940 177.449 175.510 -0.002 0.000 1.023 127 N CA 1.360 54.377 53.050 -0.055 0.000 0.852 127 N CB -0.213 38.221 38.487 -0.090 0.000 0.998 127 N HN 0.367 nan 8.380 nan 0.000 0.424 128 A N 1.009 123.838 122.820 0.014 0.000 1.933 128 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 128 A C 2.501 180.175 177.584 0.150 0.000 1.175 128 A CA 1.194 53.293 52.037 0.103 0.000 0.628 128 A CB -0.793 18.308 19.000 0.167 0.000 0.814 128 A HN 0.181 nan 8.150 nan 0.000 0.444 129 V N 0.452 120.444 119.914 0.130 0.000 2.214 129 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 129 V C 2.532 178.699 176.094 0.122 0.000 1.051 129 V CA 2.513 64.883 62.300 0.117 0.000 1.003 129 V CB -0.742 31.113 31.823 0.054 0.000 0.635 129 V HN 0.708 nan 8.190 nan 0.000 0.447 130 K N -0.836 119.603 120.400 0.064 0.000 2.097 130 K HA -0.291 4.028 4.320 -0.000 0.000 0.214 130 K C 2.114 178.760 176.600 0.076 0.000 1.052 130 K CA 2.219 58.537 56.287 0.052 0.000 0.932 130 K CB -0.198 32.310 32.500 0.013 0.000 0.716 130 K HN 0.282 nan 8.250 nan 0.000 0.455 131 M N -0.611 119.038 119.600 0.082 0.000 2.229 131 M HA -0.142 4.337 4.480 -0.000 0.000 0.264 131 M C 2.020 178.381 176.300 0.101 0.000 1.063 131 M CA 1.300 56.646 55.300 0.076 0.000 1.114 131 M CB -1.033 31.607 32.600 0.066 0.000 1.387 131 M HN 0.248 nan 8.290 nan 0.000 0.420 132 Y N 1.167 121.495 120.300 0.047 0.000 2.163 132 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 132 Y C 1.951 177.878 175.900 0.046 0.000 1.136 132 Y CA 1.369 59.501 58.100 0.052 0.000 1.147 132 Y CB -0.124 38.375 38.460 0.066 0.000 0.987 132 Y HN 0.042 nan 8.280 nan 0.000 0.509 133 L N 0.655 122.055 121.223 0.296 0.000 1.943 133 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 133 L C 2.567 179.469 176.870 0.053 0.000 1.074 133 L CA 2.175 57.134 54.840 0.198 0.000 0.759 133 L CB -1.408 40.751 42.059 0.166 0.000 0.888 133 L HN 0.206 nan 8.230 nan 0.000 0.433 134 Q N -0.202 119.625 119.800 0.045 0.000 2.082 134 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 134 Q C 2.272 178.253 176.000 -0.032 0.000 1.002 134 Q CA 1.820 57.631 55.803 0.013 0.000 0.868 134 Q CB -0.944 27.804 28.738 0.017 0.000 0.931 134 Q HN 0.704 nan 8.270 nan 0.000 0.414 135 G N 1.309 110.066 108.800 -0.073 0.000 2.606 135 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.223 135 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.223 135 G C 1.039 175.833 174.900 -0.178 0.000 1.106 135 G CA 0.938 45.951 45.100 -0.145 0.000 0.745 135 G HN 0.097 nan 8.290 nan 0.000 0.597 136 K N 0.683 120.976 120.400 -0.177 0.000 2.994 136 K HA 0.321 4.641 4.320 -0.000 0.000 0.231 136 K C 1.229 177.811 176.600 -0.031 0.000 1.174 136 K CA -0.618 55.603 56.287 -0.110 0.000 1.221 136 K CB -0.298 32.159 32.500 -0.072 0.000 1.166 136 K HN 0.285 nan 8.250 nan 0.000 0.453 137 G N 0.631 109.413 108.800 -0.030 0.000 2.361 137 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.294 137 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.294 137 G C 0.260 175.172 174.900 0.021 0.000 1.004 137 G CA 0.589 45.688 45.100 -0.003 0.000 0.870 137 G HN 0.206 nan 8.290 nan 0.000 0.510 138 V N -0.194 119.739 119.914 0.031 0.000 2.607 138 V HA 0.716 4.836 4.120 -0.000 0.000 0.289 138 V C 0.845 176.965 176.094 0.043 0.000 1.053 138 V CA -0.304 62.029 62.300 0.054 0.000 0.996 138 V CB 1.620 33.490 31.823 0.079 0.000 0.995 138 V HN 0.965 nan 8.190 nan 0.000 0.476 139 S N 3.272 119.000 115.700 0.047 0.000 2.508 139 S HA 0.609 5.079 4.470 -0.000 0.000 0.284 139 S C 1.305 175.929 174.600 0.039 0.000 1.192 139 S CA -0.052 58.170 58.200 0.037 0.000 1.070 139 S CB 1.634 64.855 63.200 0.035 0.000 1.004 139 S HN 1.409 nan 8.310 nan 0.000 0.493 140 A N 3.061 125.898 122.820 0.028 0.000 2.001 140 A HA -0.266 4.054 4.320 -0.000 0.000 0.224 140 A C 1.434 179.034 177.584 0.027 0.000 1.203 140 A CA 2.622 54.673 52.037 0.023 0.000 0.667 140 A CB -1.545 17.462 19.000 0.013 0.000 0.823 140 A HN 0.968 nan 8.150 nan 0.000 0.473 141 D N -0.446 119.973 120.400 0.032 0.000 2.350 141 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 141 D C 1.385 177.718 176.300 0.055 0.000 0.968 141 D CA 1.087 55.108 54.000 0.036 0.000 0.894 141 D CB -0.209 40.612 40.800 0.035 0.000 0.909 141 D HN 0.703 nan 8.370 nan 0.000 0.520 142 Q N 0.141 119.981 119.800 0.066 0.000 2.211 142 Q HA 0.341 4.681 4.340 -0.000 0.000 0.231 142 Q C -0.367 175.680 176.000 0.079 0.000 0.865 142 Q CA 0.067 55.928 55.803 0.096 0.000 0.997 142 Q CB 0.591 29.395 28.738 0.110 0.000 1.101 142 Q HN 0.332 nan 8.270 nan 0.000 0.468 143 I N 0.234 120.833 120.570 0.048 0.000 2.675 143 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 143 I C -0.887 175.229 176.117 -0.001 0.000 1.285 143 I CA -0.494 60.818 61.300 0.019 0.000 1.079 143 I CB 2.060 40.070 38.000 0.018 0.000 1.318 143 I HN -0.107 nan 8.210 nan 0.000 0.439 144 S N 6.368 122.059 115.700 -0.015 0.000 2.525 144 S HA 0.779 5.249 4.470 -0.000 0.000 0.290 144 S C -0.309 174.258 174.600 -0.056 0.000 1.152 144 S CA -0.678 57.504 58.200 -0.030 0.000 1.072 144 S CB 2.052 65.240 63.200 -0.021 0.000 1.027 144 S HN 0.602 nan 8.310 nan 0.000 0.500 145 I N -0.315 120.213 120.570 -0.069 0.000 2.441 145 I HA 0.839 5.009 4.170 -0.000 0.000 0.295 145 I C -1.257 174.783 176.117 -0.128 0.000 0.994 145 I CA -0.834 60.410 61.300 -0.093 0.000 1.144 145 I CB 1.602 39.545 38.000 -0.095 0.000 1.314 145 I HN 0.321 nan 8.210 nan 0.000 0.445 146 V N 5.265 125.083 119.914 -0.161 0.000 2.462 146 V HA 0.330 4.450 4.120 -0.000 0.000 0.288 146 V C 0.014 175.901 176.094 -0.343 0.000 1.020 146 V CA -0.402 61.743 62.300 -0.259 0.000 0.857 146 V CB 1.350 33.014 31.823 -0.265 0.000 1.013 146 V HN 0.890 nan 8.190 nan 0.000 0.431 147 S N 3.646 119.136 115.700 -0.350 0.000 2.513 147 S HA 0.433 4.903 4.470 -0.000 0.000 0.276 147 S C 0.226 174.541 174.600 -0.476 0.000 1.254 147 S CA -0.178 57.814 58.200 -0.347 0.000 1.053 147 S CB 0.409 63.456 63.200 -0.255 0.000 0.958 147 S HN 0.577 nan 8.310 nan 0.000 0.491 148 Y N 4.282 124.400 120.300 -0.305 0.000 2.461 148 Y HA 0.253 4.804 4.550 0.000 0.000 0.277 148 Y C 1.922 177.759 175.900 -0.105 0.000 1.182 148 Y CA 0.317 58.304 58.100 -0.189 0.000 1.276 148 Y CB -0.345 38.009 38.460 -0.177 0.000 1.087 148 Y HN 1.066 nan 8.280 nan 0.000 0.519 149 G N 1.868 110.647 108.800 -0.036 0.000 2.634 149 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.309 149 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.309 149 G C 1.001 175.947 174.900 0.076 0.000 1.265 149 G CA 0.898 45.989 45.100 -0.015 0.000 0.998 149 G HN 0.530 nan 8.290 nan 0.000 0.551 150 K N 0.576 121.017 120.400 0.068 0.000 2.410 150 K HA 0.374 4.694 4.320 -0.000 0.000 0.200 150 K C 1.174 177.840 176.600 0.110 0.000 1.023 150 K CA 0.699 57.039 56.287 0.090 0.000 1.149 150 K CB 0.599 33.131 32.500 0.054 0.000 0.859 150 K HN 0.332 nan 8.250 nan 0.000 0.514 151 E N 1.709 121.990 120.200 0.135 0.000 2.427 151 E HA -0.021 4.328 4.350 -0.000 0.000 0.196 151 E C 0.090 176.760 176.600 0.116 0.000 1.028 151 E CA 0.784 57.260 56.400 0.127 0.000 0.864 151 E CB 0.197 29.991 29.700 0.157 0.000 0.813 151 E HN 0.285 nan 8.360 nan 0.000 0.514 152 K N 1.158 121.645 120.400 0.145 0.000 3.146 152 K HA 0.191 4.511 4.320 -0.000 0.000 0.168 152 K C -2.622 173.984 176.600 0.010 0.000 1.075 152 K CA -1.416 54.907 56.287 0.060 0.000 0.843 152 K CB 1.574 34.060 32.500 -0.023 0.000 1.002 152 K HN -0.059 nan 8.250 nan 0.000 0.597 153 P HA 0.008 nan 4.420 nan 0.000 0.268 153 P C 0.326 177.588 177.300 -0.064 0.000 1.205 153 P CA 0.099 63.192 63.100 -0.012 0.000 0.771 153 P CB 1.526 33.245 31.700 0.031 0.000 0.858 154 A N 3.227 125.995 122.820 -0.085 0.000 1.970 154 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 154 A C 0.866 178.434 177.584 -0.027 0.000 1.170 154 A CA 1.208 53.205 52.037 -0.068 0.000 0.645 154 A CB -0.101 18.868 19.000 -0.051 0.000 0.816 154 A HN 0.441 nan 8.150 nan 0.000 0.447 155 V N 0.152 120.060 119.914 -0.010 0.000 2.841 155 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 155 V C -0.670 175.413 176.094 -0.018 0.000 1.090 155 V CA -0.731 61.560 62.300 -0.016 0.000 0.930 155 V CB 1.898 33.711 31.823 -0.016 0.000 1.014 155 V HN 0.374 nan 8.190 nan 0.000 0.425 156 L N 3.332 124.528 121.223 -0.045 0.000 2.399 156 L HA 0.957 5.296 4.340 -0.000 0.000 0.266 156 L C 0.814 177.581 176.870 -0.171 0.000 1.114 156 L CA 0.317 55.107 54.840 -0.083 0.000 0.804 156 L CB 1.143 43.158 42.059 -0.073 0.000 1.146 156 L HN 0.962 nan 8.230 nan 0.000 0.451 157 G N -0.024 108.568 108.800 -0.348 0.000 2.351 157 G HA2 0.076 4.035 3.960 -0.000 0.000 0.353 157 G HA3 0.076 4.035 3.960 -0.000 0.000 0.353 157 G C -0.836 173.699 174.900 -0.610 0.000 1.358 157 G CA -0.812 43.980 45.100 -0.513 0.000 0.995 157 G HN 0.633 nan 8.290 nan 0.000 0.611 158 H N 0.096 119.074 119.070 -0.155 0.000 2.750 158 H HA 0.280 4.836 4.556 -0.000 0.000 0.252 158 H C -0.310 174.730 175.328 -0.481 0.000 1.176 158 H CA 0.523 56.474 56.048 -0.161 0.000 0.987 158 H CB 0.603 30.378 29.762 0.022 0.000 1.810 158 H HN 0.683 nan 8.280 nan 0.000 0.630 159 D N -0.862 119.150 120.400 -0.646 0.000 2.497 159 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 159 D C 1.125 176.993 176.300 -0.720 0.000 1.039 159 D CA -0.746 52.946 54.000 -0.515 0.000 1.052 159 D CB 1.481 42.138 40.800 -0.239 0.000 1.344 159 D HN -0.321 nan 8.370 nan 0.000 0.553 160 E N -0.094 119.927 120.200 -0.300 0.000 2.209 160 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 160 E C 1.974 178.508 176.600 -0.110 0.000 0.993 160 E CA 1.036 57.371 56.400 -0.108 0.000 0.819 160 E CB -0.423 29.278 29.700 0.001 0.000 0.745 160 E HN 0.572 nan 8.360 nan 0.000 0.477 161 A N 1.155 123.885 122.820 -0.150 0.000 1.908 161 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 161 A C 2.382 179.897 177.584 -0.114 0.000 1.181 161 A CA 2.222 54.190 52.037 -0.115 0.000 0.627 161 A CB -0.495 18.438 19.000 -0.111 0.000 0.818 161 A HN 0.288 nan 8.150 nan 0.000 0.445 162 A N -1.583 121.127 122.820 -0.183 0.000 1.898 162 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 162 A C 2.113 179.725 177.584 0.046 0.000 1.183 162 A CA 1.151 53.120 52.037 -0.113 0.000 0.622 162 A CB -0.750 18.139 19.000 -0.185 0.000 0.824 162 A HN 0.647 nan 8.150 nan 0.000 0.444 163 Y N 1.122 121.428 120.300 0.011 0.000 2.200 163 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 163 Y C 3.102 179.032 175.900 0.050 0.000 1.137 163 Y CA 0.994 59.117 58.100 0.038 0.000 1.163 163 Y CB -0.232 38.258 38.460 0.050 0.000 0.988 163 Y HN 0.500 nan 8.280 nan 0.000 0.518 164 S N 0.077 115.886 115.700 0.183 0.000 2.465 164 S HA -0.140 4.330 4.470 -0.000 0.000 0.241 164 S C 1.463 176.093 174.600 0.050 0.000 1.000 164 S CA 0.934 59.193 58.200 0.099 0.000 0.964 164 S CB -0.197 63.012 63.200 0.014 0.000 0.763 164 S HN 0.306 nan 8.310 nan 0.000 0.512 165 K N 0.732 121.164 120.400 0.053 0.000 2.393 165 K HA 0.265 4.584 4.320 -0.000 0.000 0.193 165 K C 0.615 177.348 176.600 0.221 0.000 1.026 165 K CA 0.104 56.435 56.287 0.074 0.000 1.064 165 K CB -0.037 32.466 32.500 0.006 0.000 0.833 165 K HN 0.369 nan 8.250 nan 0.000 0.521 166 N N 0.581 119.395 118.700 0.190 0.000 2.407 166 N HA 0.023 4.762 4.740 -0.000 0.000 0.182 166 N C 0.157 175.761 175.510 0.157 0.000 1.079 166 N CA 0.165 53.293 53.050 0.129 0.000 0.882 166 N CB 0.411 38.976 38.487 0.130 0.000 1.106 166 N HN -0.003 nan 8.380 nan 0.000 0.461 167 R N 2.333 122.967 120.500 0.223 0.000 2.441 167 R HA 0.139 4.478 4.340 -0.000 0.000 0.300 167 R C 0.267 176.779 176.300 0.353 0.000 1.284 167 R CA 0.185 56.431 56.100 0.244 0.000 1.069 167 R CB 0.057 30.499 30.300 0.237 0.000 1.087 167 R HN 0.262 nan 8.270 nan 0.000 0.519 168 R N 0.223 120.898 120.500 0.292 0.000 2.752 168 R HA 0.718 5.057 4.340 -0.000 0.000 0.271 168 R C -1.952 174.512 176.300 0.273 0.000 1.026 168 R CA -0.984 55.248 56.100 0.220 0.000 0.901 168 R CB 1.468 31.688 30.300 -0.133 0.000 1.243 168 R HN 0.286 nan 8.270 nan 0.000 0.463 169 A N 1.116 124.048 122.820 0.188 0.000 2.374 169 A HA 0.628 4.948 4.320 -0.000 0.000 0.305 169 A C -1.163 176.397 177.584 -0.040 0.000 1.053 169 A CA -0.745 51.367 52.037 0.125 0.000 0.726 169 A CB 2.097 21.198 19.000 0.169 0.000 1.229 169 A HN 0.365 nan 8.150 nan 0.000 0.431 170 V N 3.023 122.937 119.914 0.000 0.000 2.448 170 V HA 0.372 4.491 4.120 -0.000 0.000 0.295 170 V C -0.757 175.276 176.094 -0.103 0.000 1.025 170 V CA -0.506 61.755 62.300 -0.065 0.000 0.859 170 V CB 1.290 33.114 31.823 0.002 0.000 0.988 170 V HN 0.732 nan 8.190 nan 0.000 0.431 171 L N 6.239 127.354 121.223 -0.180 0.000 2.278 171 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 171 L C 0.082 176.796 176.870 -0.259 0.000 1.072 171 L CA 0.453 55.127 54.840 -0.276 0.000 0.819 171 L CB 1.296 43.084 42.059 -0.452 0.000 1.176 171 L HN 0.624 nan 8.230 nan 0.000 0.435 172 V N 2.780 122.487 119.914 -0.345 0.000 3.074 172 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 172 V C -1.201 174.549 176.094 -0.573 0.000 1.117 172 V CA -0.477 61.654 62.300 -0.282 0.000 1.014 172 V CB 2.251 34.025 31.823 -0.081 0.000 1.057 172 V HN 0.563 nan 8.190 nan 0.000 0.438 173 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 173 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 173 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 173 Y CB 0.000 38.403 38.460 -0.095 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758