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 3cag_1_F DATA FIRST_RESID 95 DATA SEQUENCE DRMARLLGEL LVSTDDSGNL AVLRTPPGAA HYLASAIDRA ALPQVVGTIA DATA SEQUENCE GDDTILVVAR EPTTGAQLAG MFENLR 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 95 D HA 0.000 nan 4.640 nan 0.000 0.000 95 D C 0.000 176.278 176.300 -0.037 0.000 0.000 95 D CA 0.000 54.009 54.000 0.015 0.000 0.000 95 D CB 0.000 40.825 40.800 0.042 0.000 0.000 96 R N 2.394 122.878 120.500 -0.027 0.000 2.404 96 R HA 0.310 4.647 4.340 -0.004 0.000 0.291 96 R C 1.378 177.653 176.300 -0.043 0.000 1.025 96 R CA -0.543 55.541 56.100 -0.027 0.000 0.991 96 R CB 0.733 31.029 30.300 -0.008 0.000 1.053 96 R HN 0.692 nan 8.270 nan 0.000 0.479 97 M N 2.224 121.803 119.600 -0.035 0.000 2.089 97 M HA -0.262 4.216 4.480 -0.004 0.000 0.257 97 M C 1.526 177.827 176.300 0.003 0.000 1.071 97 M CA 2.618 57.906 55.300 -0.020 0.000 1.096 97 M CB -0.147 32.472 32.600 0.031 0.000 1.330 97 M HN 0.720 nan 8.290 nan 0.000 0.403 98 A N 0.239 123.065 122.820 0.010 0.000 2.070 98 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 98 A C 1.984 179.573 177.584 0.008 0.000 1.159 98 A CA 1.321 53.367 52.037 0.015 0.000 0.656 98 A CB -0.469 18.537 19.000 0.009 0.000 0.800 98 A HN 0.550 nan 8.150 nan 0.000 0.453 99 R N -0.807 119.692 120.500 -0.002 0.000 2.105 99 R HA 0.234 4.571 4.340 -0.004 0.000 0.214 99 R C 1.896 178.191 176.300 -0.010 0.000 1.091 99 R CA 0.592 56.691 56.100 -0.002 0.000 1.007 99 R CB -0.816 29.485 30.300 0.000 0.000 0.912 99 R HN 0.525 nan 8.270 nan 0.000 0.450 100 L N 0.931 122.131 121.223 -0.038 0.000 2.291 100 L HA -0.033 4.305 4.340 -0.004 0.000 0.214 100 L C 2.288 179.131 176.870 -0.045 0.000 1.120 100 L CA 0.575 55.376 54.840 -0.065 0.000 0.799 100 L CB -0.381 41.571 42.059 -0.179 0.000 0.925 100 L HN 0.066 nan 8.230 nan 0.000 0.446 101 L N -0.345 120.865 121.223 -0.021 0.000 2.042 101 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 101 L C 2.605 179.478 176.870 0.006 0.000 1.076 101 L CA 1.553 56.394 54.840 0.001 0.000 0.749 101 L CB -1.063 41.030 42.059 0.056 0.000 0.893 101 L HN 0.320 nan 8.230 nan 0.000 0.432 102 G N -1.143 107.664 108.800 0.011 0.000 2.448 102 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.219 102 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.219 102 G C 1.513 176.420 174.900 0.012 0.000 1.127 102 G CA 0.641 45.749 45.100 0.013 0.000 0.766 102 G HN 0.452 nan 8.290 nan 0.000 0.552 103 E N -0.586 119.620 120.200 0.011 0.000 2.216 103 E HA 0.157 4.504 4.350 -0.004 0.000 0.192 103 E C 1.972 178.585 176.600 0.021 0.000 0.973 103 E CA 0.101 56.514 56.400 0.022 0.000 0.851 103 E CB 0.054 29.776 29.700 0.037 0.000 0.804 103 E HN 0.434 nan 8.360 nan 0.000 0.477 104 L N 0.531 121.758 121.223 0.007 0.000 2.781 104 L HA 0.230 4.568 4.340 -0.004 0.000 0.245 104 L C 0.020 176.881 176.870 -0.015 0.000 1.118 104 L CA -0.360 54.483 54.840 0.005 0.000 0.918 104 L CB 0.847 42.905 42.059 -0.002 0.000 1.246 104 L HN 0.067 nan 8.230 nan 0.000 0.526 105 L N 0.336 121.548 121.223 -0.019 0.000 2.283 105 L HA 0.182 4.520 4.340 -0.004 0.000 0.287 105 L C 0.879 177.742 176.870 -0.012 0.000 1.073 105 L CA 0.495 55.319 54.840 -0.027 0.000 0.822 105 L CB 1.376 43.421 42.059 -0.022 0.000 1.186 105 L HN -0.202 nan 8.230 nan 0.000 0.436 106 V N 2.591 122.496 119.914 -0.015 0.000 2.346 106 V HA 0.065 4.183 4.120 -0.004 0.000 0.244 106 V C 0.853 176.944 176.094 -0.006 0.000 1.037 106 V CA 1.403 63.698 62.300 -0.008 0.000 1.029 106 V CB -0.065 31.753 31.823 -0.008 0.000 0.663 106 V HN 0.926 nan 8.190 nan 0.000 0.454 107 S N -1.277 114.416 115.700 -0.012 0.000 2.587 107 S HA 0.587 5.055 4.470 -0.004 0.000 0.269 107 S C -0.651 173.944 174.600 -0.009 0.000 1.154 107 S CA -0.056 58.142 58.200 -0.004 0.000 0.824 107 S CB 2.176 65.374 63.200 -0.003 0.000 1.118 107 S HN 0.452 nan 8.310 nan 0.000 0.462 108 T N -0.987 113.572 114.554 0.009 0.000 2.900 108 T HA 0.834 5.182 4.350 -0.004 0.000 0.295 108 T C -1.432 173.283 174.700 0.024 0.000 1.044 108 T CA -0.361 61.752 62.100 0.021 0.000 0.995 108 T CB 2.014 70.923 68.868 0.069 0.000 1.072 108 T HN 0.762 nan 8.240 nan 0.000 0.473 109 D N -0.181 120.234 120.400 0.026 0.000 2.768 109 D HA 0.429 5.067 4.640 -0.004 0.000 0.327 109 D C -1.871 174.446 176.300 0.029 0.000 1.302 109 D CA -0.119 53.895 54.000 0.023 0.000 0.897 109 D CB 2.528 43.335 40.800 0.011 0.000 1.420 109 D HN 0.908 nan 8.370 nan 0.000 0.494 110 D N -1.102 119.312 120.400 0.023 0.000 2.599 110 D HA 0.472 5.110 4.640 -0.004 0.000 0.252 110 D C -1.481 174.828 176.300 0.016 0.000 1.232 110 D CA -0.413 53.602 54.000 0.025 0.000 0.819 110 D CB 1.717 42.535 40.800 0.031 0.000 1.401 110 D HN 0.152 nan 8.370 nan 0.000 0.429 111 S N -0.165 115.544 115.700 0.015 0.000 2.626 111 S HA 0.561 5.029 4.470 -0.004 0.000 0.275 111 S C 0.463 175.069 174.600 0.011 0.000 1.175 111 S CA 0.693 58.900 58.200 0.011 0.000 0.982 111 S CB 0.669 63.873 63.200 0.007 0.000 1.093 111 S HN 1.285 nan 8.310 nan 0.000 0.472 112 G N 5.182 113.988 108.800 0.009 0.000 2.651 112 G HA2 -0.384 3.574 3.960 -0.004 0.000 0.315 112 G HA3 -0.384 3.574 3.960 -0.004 0.000 0.315 112 G C 0.559 175.466 174.900 0.012 0.000 1.258 112 G CA 0.811 45.916 45.100 0.009 0.000 1.002 112 G HN 1.368 nan 8.290 nan 0.000 0.551 113 N N 1.272 119.979 118.700 0.011 0.000 2.434 113 N HA 0.190 4.928 4.740 -0.004 0.000 0.196 113 N C 0.411 175.934 175.510 0.021 0.000 1.183 113 N CA 0.431 53.490 53.050 0.014 0.000 0.849 113 N CB -0.139 38.355 38.487 0.011 0.000 0.992 113 N HN 0.610 nan 8.380 nan 0.000 0.460 114 L N 0.565 121.801 121.223 0.022 0.000 2.341 114 L HA 0.642 4.980 4.340 -0.004 0.000 0.278 114 L C -0.186 176.707 176.870 0.038 0.000 1.005 114 L CA -1.150 53.706 54.840 0.026 0.000 0.818 114 L CB 1.888 43.955 42.059 0.013 0.000 1.259 114 L HN -0.019 nan 8.230 nan 0.000 0.418 115 A N 3.622 126.479 122.820 0.062 0.000 2.301 115 A HA 0.648 4.966 4.320 -0.004 0.000 0.298 115 A C -0.406 177.190 177.584 0.020 0.000 1.185 115 A CA -0.387 51.698 52.037 0.079 0.000 0.830 115 A CB 0.846 19.963 19.000 0.195 0.000 1.112 115 A HN 0.428 nan 8.150 nan 0.000 0.508 116 V N 4.890 124.806 119.914 0.004 0.000 2.313 116 V HA 0.285 4.403 4.120 -0.004 0.000 0.278 116 V C -0.190 175.873 176.094 -0.050 0.000 1.017 116 V CA -0.154 62.129 62.300 -0.028 0.000 0.823 116 V CB 0.656 32.469 31.823 -0.016 0.000 1.010 116 V HN 0.735 nan 8.190 nan 0.000 0.443 117 L N 5.052 126.213 121.223 -0.104 0.000 2.307 117 L HA 0.659 4.997 4.340 -0.004 0.000 0.282 117 L C 0.159 176.971 176.870 -0.096 0.000 1.051 117 L CA -0.536 54.224 54.840 -0.132 0.000 0.804 117 L CB 1.540 43.442 42.059 -0.261 0.000 1.197 117 L HN 0.550 nan 8.230 nan 0.000 0.431 118 R N 1.179 121.638 120.500 -0.068 0.000 2.532 118 R HA 0.632 4.970 4.340 -0.004 0.000 0.295 118 R C -0.484 175.789 176.300 -0.046 0.000 0.968 118 R CA -0.280 55.791 56.100 -0.049 0.000 0.916 118 R CB 1.877 32.160 30.300 -0.029 0.000 1.124 118 R HN 0.832 nan 8.270 nan 0.000 0.463 119 T N 0.591 115.125 114.554 -0.034 0.000 2.888 119 T HA 0.618 4.965 4.350 -0.004 0.000 0.288 119 T C -2.657 172.041 174.700 -0.003 0.000 1.063 119 T CA -2.183 59.905 62.100 -0.020 0.000 1.010 119 T CB 1.830 70.687 68.868 -0.018 0.000 1.214 119 T HN 0.342 nan 8.240 nan 0.000 0.533 120 P HA 0.322 nan 4.420 nan 0.000 0.271 120 P C -2.704 174.606 177.300 0.016 0.000 1.233 120 P CA -1.414 61.694 63.100 0.012 0.000 0.789 120 P CB -1.158 30.552 31.700 0.018 0.000 0.951 121 P HA 0.028 nan 4.420 nan 0.000 0.261 121 P C 1.054 178.367 177.300 0.022 0.000 1.183 121 P CA 1.631 64.740 63.100 0.015 0.000 0.761 121 P CB -0.280 31.427 31.700 0.010 0.000 0.785 122 G N 3.068 111.887 108.800 0.030 0.000 2.225 122 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.254 122 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.254 122 G C 0.979 175.917 174.900 0.064 0.000 0.988 122 G CA 0.272 45.396 45.100 0.040 0.000 0.625 122 G HN 0.693 nan 8.290 nan 0.000 0.527 123 A N 0.217 123.076 122.820 0.065 0.000 2.218 123 A HA 0.734 5.052 4.320 -0.004 0.000 0.209 123 A C 2.522 180.167 177.584 0.101 0.000 1.168 123 A CA 1.572 53.671 52.037 0.103 0.000 0.804 123 A CB -0.412 18.642 19.000 0.090 0.000 0.834 123 A HN 1.694 nan 8.150 nan 0.000 0.482 124 A N -0.341 122.513 122.820 0.058 0.000 1.908 124 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 124 A C 1.893 179.461 177.584 -0.027 0.000 1.181 124 A CA 1.967 53.996 52.037 -0.013 0.000 0.627 124 A CB -0.806 18.162 19.000 -0.055 0.000 0.818 124 A HN 0.640 nan 8.150 nan 0.000 0.445 125 H N -3.205 115.892 119.070 0.045 0.000 2.423 125 H HA -0.095 4.459 4.556 -0.002 0.000 0.297 125 H C 1.871 177.263 175.328 0.108 0.000 1.075 125 H CA 2.033 58.114 56.048 0.055 0.000 1.342 125 H CB -0.150 29.642 29.762 0.050 0.000 1.395 125 H HN 0.620 nan 8.280 nan 0.000 0.530 126 Y N 0.391 120.741 120.300 0.083 0.000 2.184 126 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 126 Y C 2.207 178.111 175.900 0.008 0.000 1.129 126 Y CA 0.999 59.124 58.100 0.043 0.000 1.144 126 Y CB -0.630 37.847 38.460 0.029 0.000 0.995 126 Y HN 0.227 nan 8.280 nan 0.000 0.513 127 L N 0.653 121.827 121.223 -0.081 0.000 2.056 127 L HA -0.013 4.325 4.340 -0.004 0.000 0.207 127 L C 2.390 179.160 176.870 -0.166 0.000 1.078 127 L CA 2.201 56.922 54.840 -0.199 0.000 0.749 127 L CB -1.320 40.651 42.059 -0.147 0.000 0.901 127 L HN 0.187 nan 8.230 nan 0.000 0.433 128 A N -1.369 121.376 122.820 -0.126 0.000 1.933 128 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 128 A C 2.520 180.064 177.584 -0.066 0.000 1.175 128 A CA 1.892 53.855 52.037 -0.124 0.000 0.628 128 A CB -1.194 17.703 19.000 -0.171 0.000 0.814 128 A HN 0.567 nan 8.150 nan 0.000 0.444 129 S N -0.254 115.432 115.700 -0.022 0.000 2.365 129 S HA -0.147 4.321 4.470 -0.004 0.000 0.225 129 S C 2.190 176.768 174.600 -0.036 0.000 1.039 129 S CA 1.886 60.092 58.200 0.010 0.000 1.033 129 S CB -0.528 62.719 63.200 0.079 0.000 0.887 129 S HN 0.888 nan 8.310 nan 0.000 0.447 130 A N 1.211 123.965 122.820 -0.110 0.000 1.902 130 A HA -0.005 4.313 4.320 -0.004 0.000 0.217 130 A C 2.132 179.689 177.584 -0.045 0.000 1.181 130 A CA 1.593 53.565 52.037 -0.109 0.000 0.623 130 A CB -0.810 18.071 19.000 -0.198 0.000 0.818 130 A HN 0.643 nan 8.150 nan 0.000 0.443 131 I N -0.052 120.493 120.570 -0.041 0.000 2.127 131 I HA -0.270 3.897 4.170 -0.004 0.000 0.241 131 I C 2.018 178.153 176.117 0.031 0.000 1.075 131 I CA 1.595 62.909 61.300 0.023 0.000 1.334 131 I CB -0.593 37.407 38.000 -0.001 0.000 1.040 131 I HN 0.238 nan 8.210 nan 0.000 0.405 132 D N 0.953 121.358 120.400 0.008 0.000 2.106 132 D HA -0.190 4.447 4.640 -0.004 0.000 0.191 132 D C 2.325 178.636 176.300 0.017 0.000 0.997 132 D CA 1.404 55.414 54.000 0.016 0.000 0.834 132 D CB -0.341 40.467 40.800 0.013 0.000 0.956 132 D HN 0.298 nan 8.370 nan 0.000 0.448 133 R N 0.483 120.989 120.500 0.011 0.000 2.193 133 R HA 0.004 4.341 4.340 -0.004 0.000 0.229 133 R C 2.149 178.456 176.300 0.012 0.000 1.110 133 R CA 0.948 57.054 56.100 0.011 0.000 0.988 133 R CB -0.185 30.119 30.300 0.006 0.000 0.871 133 R HN 0.097 nan 8.270 nan 0.000 0.458 134 A N 1.249 124.079 122.820 0.016 0.000 2.121 134 A HA 0.121 4.438 4.320 -0.004 0.000 0.218 134 A C 1.324 178.918 177.584 0.017 0.000 1.154 134 A CA 0.782 52.830 52.037 0.019 0.000 0.679 134 A CB -0.228 18.794 19.000 0.036 0.000 0.795 134 A HN 0.344 nan 8.150 nan 0.000 0.458 135 A N -1.253 121.578 122.820 0.019 0.000 2.511 135 A HA -0.147 4.171 4.320 -0.004 0.000 0.297 135 A C 0.174 177.764 177.584 0.010 0.000 1.476 135 A CA 0.865 52.911 52.037 0.015 0.000 0.757 135 A CB -2.410 16.596 19.000 0.010 0.000 1.072 135 A HN 0.600 nan 8.150 nan 0.000 0.413 136 L N -0.516 120.716 121.223 0.015 0.000 2.410 136 L HA 0.181 4.519 4.340 -0.004 0.000 0.273 136 L C -0.711 176.157 176.870 -0.004 0.000 1.152 136 L CA -1.548 53.291 54.840 -0.001 0.000 0.855 136 L CB 0.308 42.362 42.059 -0.009 0.000 1.129 136 L HN 0.189 nan 8.230 nan 0.000 0.463 137 P HA -0.200 nan 4.420 nan 0.000 0.218 137 P C 1.037 178.331 177.300 -0.011 0.000 1.148 137 P CA 0.959 64.053 63.100 -0.011 0.000 0.822 137 P CB 0.076 31.767 31.700 -0.015 0.000 0.784 138 Q N -0.670 119.118 119.800 -0.021 0.000 2.403 138 Q HA 0.061 4.399 4.340 -0.004 0.000 0.203 138 Q C -0.034 175.964 176.000 -0.003 0.000 0.932 138 Q CA 0.527 56.318 55.803 -0.020 0.000 0.945 138 Q CB -0.292 28.420 28.738 -0.043 0.000 1.045 138 Q HN 0.088 nan 8.270 nan 0.000 0.511 139 V N 1.806 121.727 119.914 0.012 0.000 2.370 139 V HA 0.119 4.236 4.120 -0.004 0.000 0.283 139 V C 1.218 177.330 176.094 0.029 0.000 1.023 139 V CA -0.424 61.900 62.300 0.039 0.000 0.857 139 V CB 1.689 33.557 31.823 0.075 0.000 0.985 139 V HN -0.004 nan 8.190 nan 0.000 0.443 140 V N 3.827 123.757 119.914 0.027 0.000 2.407 140 V HA 0.343 4.461 4.120 -0.004 0.000 0.245 140 V C 1.121 177.227 176.094 0.020 0.000 1.041 140 V CA 1.734 64.046 62.300 0.019 0.000 1.040 140 V CB -0.297 31.535 31.823 0.015 0.000 0.671 140 V HN 1.021 nan 8.190 nan 0.000 0.455 141 G N -0.821 107.993 108.800 0.024 0.000 2.356 141 G HA2 0.512 4.470 3.960 -0.004 0.000 0.294 141 G HA3 0.512 4.470 3.960 -0.004 0.000 0.294 141 G C -0.940 173.967 174.900 0.010 0.000 1.423 141 G CA 0.159 45.269 45.100 0.017 0.000 0.806 141 G HN 0.268 nan 8.290 nan 0.000 0.527 142 T N -2.069 112.481 114.554 -0.007 0.000 2.906 142 T HA 0.776 5.124 4.350 -0.004 0.000 0.295 142 T C -0.973 173.697 174.700 -0.050 0.000 1.061 142 T CA -0.680 61.399 62.100 -0.036 0.000 1.000 142 T CB 2.104 70.935 68.868 -0.061 0.000 1.103 142 T HN 0.977 nan 8.240 nan 0.000 0.486 143 I N 1.643 122.169 120.570 -0.073 0.000 2.533 143 I HA 0.711 4.879 4.170 -0.004 0.000 0.290 143 I C -0.541 175.477 176.117 -0.165 0.000 1.056 143 I CA -0.894 60.352 61.300 -0.091 0.000 1.057 143 I CB 1.632 39.607 38.000 -0.041 0.000 1.240 143 I HN 1.089 nan 8.210 nan 0.000 0.423 144 A N 4.940 127.569 122.820 -0.317 0.000 2.324 144 A HA 0.826 5.143 4.320 -0.004 0.000 0.330 144 A C 0.090 177.523 177.584 -0.250 0.000 1.165 144 A CA 0.043 51.818 52.037 -0.437 0.000 0.813 144 A CB 1.187 19.634 19.000 -0.923 0.000 1.197 144 A HN 0.858 nan 8.150 nan 0.000 0.484 145 G N 0.140 108.878 108.800 -0.104 0.000 3.365 145 G HA2 0.343 4.301 3.960 -0.004 0.000 0.185 145 G HA3 0.343 4.301 3.960 -0.004 0.000 0.185 145 G C 0.395 175.331 174.900 0.059 0.000 1.565 145 G CA 0.875 45.982 45.100 0.011 0.000 0.984 145 G HN 0.631 nan 8.290 nan 0.000 0.604 146 D N -1.134 119.290 120.400 0.041 0.000 2.338 146 D HA 0.044 4.682 4.640 -0.004 0.000 0.224 146 D C 1.152 177.470 176.300 0.029 0.000 0.967 146 D CA 1.310 55.341 54.000 0.051 0.000 0.896 146 D CB 0.330 41.152 40.800 0.037 0.000 1.028 146 D HN 0.308 nan 8.370 nan 0.000 0.493 147 D N -1.746 118.658 120.400 0.006 0.000 2.539 147 D HA 0.153 4.790 4.640 -0.004 0.000 0.232 147 D C -0.628 175.657 176.300 -0.025 0.000 1.256 147 D CA -0.118 53.880 54.000 -0.004 0.000 0.810 147 D CB 0.335 41.134 40.800 -0.001 0.000 1.090 147 D HN -0.110 nan 8.370 nan 0.000 0.519 148 T N 0.649 115.181 114.554 -0.037 0.000 2.916 148 T HA 0.585 4.932 4.350 -0.004 0.000 0.298 148 T C -0.457 174.192 174.700 -0.085 0.000 1.031 148 T CA -0.521 61.547 62.100 -0.054 0.000 0.993 148 T CB 1.791 70.636 68.868 -0.038 0.000 1.045 148 T HN 0.026 nan 8.240 nan 0.000 0.454 149 I N 2.860 123.365 120.570 -0.109 0.000 2.474 149 I HA 0.457 4.625 4.170 -0.004 0.000 0.294 149 I C -0.619 175.432 176.117 -0.110 0.000 1.005 149 I CA -0.975 60.244 61.300 -0.136 0.000 1.113 149 I CB 1.782 39.670 38.000 -0.186 0.000 1.289 149 I HN 0.313 nan 8.210 nan 0.000 0.436 150 L N 6.464 127.633 121.223 -0.089 0.000 2.272 150 L HA 0.505 4.843 4.340 -0.004 0.000 0.289 150 L C -0.676 176.163 176.870 -0.052 0.000 1.032 150 L CA -0.809 53.996 54.840 -0.057 0.000 0.810 150 L CB 1.573 43.610 42.059 -0.035 0.000 1.205 150 L HN 0.306 nan 8.230 nan 0.000 0.422 151 V N 4.638 124.534 119.914 -0.030 0.000 2.370 151 V HA 0.294 4.412 4.120 -0.004 0.000 0.283 151 V C 0.200 176.322 176.094 0.047 0.000 1.023 151 V CA -0.681 61.627 62.300 0.014 0.000 0.857 151 V CB 2.029 33.890 31.823 0.064 0.000 0.985 151 V HN 0.386 nan 8.190 nan 0.000 0.443 152 V N 4.636 124.572 119.914 0.038 0.000 2.432 152 V HA 0.581 4.699 4.120 -0.004 0.000 0.271 152 V C 0.746 176.864 176.094 0.040 0.000 1.046 152 V CA -0.319 62.000 62.300 0.032 0.000 0.945 152 V CB 1.349 33.183 31.823 0.019 0.000 0.992 152 V HN 0.991 nan 8.190 nan 0.000 0.471 153 A N 5.581 128.423 122.820 0.036 0.000 2.354 153 A HA 0.571 4.888 4.320 -0.004 0.000 0.269 153 A C 0.324 177.917 177.584 0.015 0.000 1.109 153 A CA -0.494 51.560 52.037 0.028 0.000 0.800 153 A CB 0.246 19.260 19.000 0.023 0.000 1.045 153 A HN 0.867 nan 8.150 nan 0.000 0.489 154 R N 2.116 122.621 120.500 0.010 0.000 2.265 154 R HA 0.220 4.557 4.340 -0.004 0.000 0.314 154 R C -0.499 175.801 176.300 0.001 0.000 1.053 154 R CA -0.187 55.916 56.100 0.005 0.000 0.931 154 R CB 0.314 30.615 30.300 0.002 0.000 1.024 154 R HN 0.825 nan 8.270 nan 0.000 0.457 155 E N 4.853 125.054 120.200 0.001 0.000 2.502 155 E HA -0.047 4.300 4.350 -0.004 0.000 0.261 155 E C -1.452 175.146 176.600 -0.003 0.000 0.974 155 E CA -0.833 55.566 56.400 -0.000 0.000 0.936 155 E CB 0.669 30.369 29.700 0.000 0.000 0.926 155 E HN 0.528 nan 8.360 nan 0.000 0.459 156 P HA 0.018 nan 4.420 nan 0.000 0.262 156 P C -0.466 176.830 177.300 -0.006 0.000 1.304 156 P CA -0.039 63.058 63.100 -0.005 0.000 0.859 156 P CB 0.384 32.081 31.700 -0.006 0.000 1.310 157 T N 1.659 116.208 114.554 -0.009 0.000 2.934 157 T HA 0.193 4.541 4.350 -0.004 0.000 0.306 157 T C 0.842 175.539 174.700 -0.005 0.000 1.042 157 T CA 0.511 62.604 62.100 -0.012 0.000 1.145 157 T CB 0.295 69.153 68.868 -0.018 0.000 0.982 157 T HN 0.289 nan 8.240 nan 0.000 0.544 158 T N 0.215 114.766 114.554 -0.005 0.000 2.927 158 T HA 0.521 4.868 4.350 -0.004 0.000 0.281 158 T C 1.793 176.499 174.700 0.010 0.000 0.998 158 T CA -0.450 61.652 62.100 0.003 0.000 1.019 158 T CB 1.368 70.237 68.868 0.001 0.000 1.061 158 T HN 0.496 nan 8.240 nan 0.000 0.518 159 G N 0.205 109.017 108.800 0.020 0.000 2.442 159 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.219 159 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.219 159 G C 1.700 176.621 174.900 0.037 0.000 1.141 159 G CA 0.789 45.910 45.100 0.035 0.000 0.763 159 G HN 1.095 nan 8.290 nan 0.000 0.554 160 A N 0.255 123.088 122.820 0.021 0.000 1.933 160 A HA -0.064 4.254 4.320 -0.004 0.000 0.218 160 A C 2.329 179.918 177.584 0.008 0.000 1.175 160 A CA 1.890 53.938 52.037 0.018 0.000 0.628 160 A CB -0.391 18.615 19.000 0.010 0.000 0.814 160 A HN 0.462 nan 8.150 nan 0.000 0.444 161 Q N -0.441 119.355 119.800 -0.006 0.000 2.050 161 Q HA -0.103 4.234 4.340 -0.004 0.000 0.202 161 Q C 2.120 178.086 176.000 -0.058 0.000 0.980 161 Q CA 1.467 57.253 55.803 -0.030 0.000 0.840 161 Q CB -0.321 28.398 28.738 -0.033 0.000 0.898 161 Q HN 0.666 nan 8.270 nan 0.000 0.424 162 L N 0.014 121.210 121.223 -0.044 0.000 2.017 162 L HA -0.193 4.144 4.340 -0.004 0.000 0.208 162 L C 2.505 179.360 176.870 -0.025 0.000 1.073 162 L CA 1.037 55.821 54.840 -0.094 0.000 0.745 162 L CB -0.631 41.451 42.059 0.037 0.000 0.894 162 L HN 0.244 nan 8.230 nan 0.000 0.432 163 A N 0.187 123.077 122.820 0.117 0.000 1.933 163 A HA -0.120 4.198 4.320 -0.004 0.000 0.218 163 A C 2.373 180.022 177.584 0.109 0.000 1.175 163 A CA 1.652 53.804 52.037 0.191 0.000 0.628 163 A CB -1.136 17.932 19.000 0.115 0.000 0.814 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 G N -0.773 108.044 108.800 0.027 0.000 2.418 164 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 164 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 164 G C 1.596 176.477 174.900 -0.031 0.000 1.158 164 G CA 1.250 46.350 45.100 0.000 0.000 0.771 164 G HN 0.401 nan 8.290 nan 0.000 0.545 165 M N -0.048 119.482 119.600 -0.117 0.000 2.086 165 M HA 0.036 4.514 4.480 -0.004 0.000 0.261 165 M C 2.410 178.612 176.300 -0.164 0.000 1.067 165 M CA 1.401 56.581 55.300 -0.201 0.000 1.116 165 M CB -0.700 31.687 32.600 -0.355 0.000 1.348 165 M HN 0.293 nan 8.290 nan 0.000 0.407 166 F N 0.693 120.634 119.950 -0.015 0.000 2.134 166 F HA -0.240 4.286 4.527 -0.003 0.000 0.299 166 F C 2.484 178.275 175.800 -0.015 0.000 1.097 166 F CA 1.519 59.508 58.000 -0.017 0.000 1.264 166 F CB -0.505 38.483 39.000 -0.019 0.000 1.001 166 F HN 0.249 nan 8.300 nan 0.000 0.479 167 E N 0.936 121.235 120.200 0.166 0.000 2.051 167 E HA -0.212 4.136 4.350 -0.004 0.000 0.192 167 E C 1.805 178.436 176.600 0.053 0.000 0.991 167 E CA 1.752 58.206 56.400 0.089 0.000 0.799 167 E CB -0.266 29.471 29.700 0.062 0.000 0.748 167 E HN 0.158 nan 8.360 nan 0.000 0.449 168 N N -0.022 118.695 118.700 0.029 0.000 2.223 168 N HA -0.112 4.626 4.740 -0.004 0.000 0.185 168 N C 1.417 176.935 175.510 0.012 0.000 1.016 168 N CA 0.979 54.035 53.050 0.009 0.000 0.863 168 N CB -0.112 38.368 38.487 -0.012 0.000 0.983 168 N HN 0.287 nan 8.380 nan 0.000 0.429 169 L N 0.068 121.305 121.223 0.023 0.000 2.591 169 L HA 0.135 4.473 4.340 -0.004 0.000 0.228 169 L C 1.399 178.294 176.870 0.041 0.000 1.133 169 L CA -0.160 54.696 54.840 0.026 0.000 0.880 169 L CB -0.034 42.039 42.059 0.022 0.000 1.033 169 L HN 0.107 nan 8.230 nan 0.000 0.450 170 R N 0.000 120.529 120.500 0.049 0.000 2.786 170 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 170 R CA 0.000 56.123 56.100 0.039 0.000 0.921 170 R CB 0.000 30.323 30.300 0.038 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535