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 1xxc_1_B DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.258 177.300 -0.070 0.000 0.000 81 P CA 0.000 63.068 63.100 -0.053 0.000 0.000 81 P CB 0.000 31.665 31.700 -0.058 0.000 0.000 82 L N 2.342 123.533 121.223 -0.054 0.000 2.477 82 L HA 0.074 4.414 4.340 0.000 0.000 0.272 82 L C 1.572 178.395 176.870 -0.077 0.000 1.157 82 L CA 0.561 55.367 54.840 -0.057 0.000 0.889 82 L CB 0.674 42.713 42.059 -0.034 0.000 1.158 82 L HN 0.274 nan 8.230 nan 0.000 0.473 83 K N 4.147 124.483 120.400 -0.108 0.000 2.597 83 K HA -0.043 4.278 4.320 0.000 0.000 0.228 83 K C 0.120 176.684 176.600 -0.061 0.000 1.138 83 K CA 0.190 56.389 56.287 -0.146 0.000 1.185 83 K CB -0.802 31.567 32.500 -0.218 0.000 1.195 83 K HN 0.651 nan 8.250 nan 0.000 0.237 84 N N 0.759 119.432 118.700 -0.045 0.000 2.217 84 N HA 0.038 4.778 4.740 0.000 0.000 0.239 84 N C 0.579 176.080 175.510 -0.015 0.000 1.330 84 N CA -0.336 52.705 53.050 -0.014 0.000 0.838 84 N CB 0.150 38.631 38.487 -0.010 0.000 1.287 84 N HN 0.215 nan 8.380 nan 0.000 0.498 85 L N 0.755 121.958 121.223 -0.033 0.000 2.585 85 L HA 0.311 4.651 4.340 0.000 0.000 0.226 85 L C 0.198 177.063 176.870 -0.007 0.000 1.113 85 L CA 0.077 54.902 54.840 -0.025 0.000 0.876 85 L CB 0.550 42.582 42.059 -0.045 0.000 1.072 85 L HN -0.057 nan 8.230 nan 0.000 0.468 86 V N 0.352 120.265 119.914 -0.002 0.000 2.644 86 V HA 0.159 4.279 4.120 0.000 0.000 0.295 86 V C 0.940 177.068 176.094 0.057 0.000 1.053 86 V CA -0.251 62.078 62.300 0.048 0.000 0.987 86 V CB 2.268 34.141 31.823 0.084 0.000 1.006 86 V HN 0.144 nan 8.190 nan 0.000 0.472 87 L N 1.069 122.336 121.223 0.073 0.000 2.685 87 L HA 0.485 4.826 4.340 0.000 0.000 0.235 87 L C 0.248 177.131 176.870 0.023 0.000 1.070 87 L CA 0.415 55.277 54.840 0.037 0.000 0.888 87 L CB 0.630 42.703 42.059 0.024 0.000 1.203 87 L HN 0.808 nan 8.230 nan 0.000 0.499 88 D N -0.769 119.665 120.400 0.057 0.000 2.710 88 D HA 0.504 5.144 4.640 0.000 0.000 0.276 88 D C -1.767 174.632 176.300 0.164 0.000 1.267 88 D CA -0.449 53.574 54.000 0.039 0.000 0.772 88 D CB 1.929 42.635 40.800 -0.157 0.000 1.299 88 D HN -0.074 nan 8.370 nan 0.000 0.421 89 I N 0.662 121.340 120.570 0.179 0.000 2.571 89 I HA 0.660 4.830 4.170 0.000 0.000 0.289 89 I C -0.856 175.380 176.117 0.199 0.000 1.115 89 I CA -0.436 61.038 61.300 0.290 0.000 1.045 89 I CB 2.019 40.289 38.000 0.451 0.000 1.238 89 I HN 0.279 nan 8.210 nan 0.000 0.424 90 D N 2.775 123.269 120.400 0.156 0.000 2.626 90 D HA 0.776 5.416 4.640 0.000 0.000 0.278 90 D C -1.734 174.542 176.300 -0.041 0.000 1.211 90 D CA -0.259 53.684 54.000 -0.094 0.000 0.903 90 D CB 2.482 43.238 40.800 -0.073 0.000 1.408 90 D HN 0.572 nan 8.370 nan 0.000 0.454 91 Y N -0.862 119.322 120.300 -0.193 0.000 2.558 91 Y HA 0.546 5.096 4.550 0.000 0.000 0.333 91 Y C -0.890 174.926 175.900 -0.140 0.000 1.125 91 Y CA -1.108 56.894 58.100 -0.163 0.000 1.039 91 Y CB 0.491 38.841 38.460 -0.184 0.000 1.331 91 Y HN 0.377 nan 8.280 nan 0.000 0.456 92 N N 0.326 119.057 118.700 0.052 0.000 3.223 92 N HA 0.273 5.013 4.740 0.000 0.000 0.350 92 N C -0.532 175.025 175.510 0.079 0.000 1.425 92 N CA -0.210 52.846 53.050 0.010 0.000 0.668 92 N CB -0.036 38.420 38.487 -0.052 0.000 1.435 92 N HN 0.746 nan 8.380 nan 0.000 0.569 93 D N -1.006 119.411 120.400 0.028 0.000 2.336 93 D HA 0.394 5.034 4.640 0.000 0.000 0.229 93 D C 0.424 176.732 176.300 0.013 0.000 1.061 93 D CA 0.477 54.494 54.000 0.029 0.000 0.875 93 D CB 0.240 41.048 40.800 0.015 0.000 0.904 93 D HN 0.596 nan 8.370 nan 0.000 0.525 94 A N -0.295 122.521 122.820 -0.007 0.000 2.480 94 A HA 0.381 4.701 4.320 0.000 0.000 0.191 94 A C 0.316 177.870 177.584 -0.050 0.000 1.503 94 A CA -0.022 52.001 52.037 -0.023 0.000 1.110 94 A CB 0.669 19.653 19.000 -0.026 0.000 1.401 94 A HN 0.145 nan 8.150 nan 0.000 0.533 95 V N -2.923 116.938 119.914 -0.089 0.000 3.188 95 V HA 0.790 4.911 4.120 0.000 0.000 0.305 95 V C -0.896 175.165 176.094 -0.056 0.000 1.232 95 V CA -0.928 61.299 62.300 -0.122 0.000 1.043 95 V CB 1.456 33.059 31.823 -0.367 0.000 1.068 95 V HN 0.110 nan 8.190 nan 0.000 0.439 96 V N 1.655 121.567 119.914 -0.004 0.000 2.539 96 V HA 0.649 4.769 4.120 0.000 0.000 0.292 96 V C -0.190 175.922 176.094 0.030 0.000 1.045 96 V CA -0.431 61.927 62.300 0.096 0.000 0.945 96 V CB 1.624 33.532 31.823 0.141 0.000 0.993 96 V HN 0.775 nan 8.190 nan 0.000 0.464 97 V N 5.888 125.838 119.914 0.061 0.000 2.409 97 V HA 0.453 4.573 4.120 0.000 0.000 0.290 97 V C -0.307 175.891 176.094 0.173 0.000 1.017 97 V CA -0.295 62.013 62.300 0.013 0.000 0.841 97 V CB 1.462 33.200 31.823 -0.141 0.000 1.003 97 V HN 0.676 nan 8.190 nan 0.000 0.426 98 I N 4.699 125.384 120.570 0.190 0.000 2.307 98 I HA 0.423 4.593 4.170 0.000 0.000 0.289 98 I C 0.027 176.306 176.117 0.271 0.000 1.021 98 I CA -0.364 61.107 61.300 0.284 0.000 1.224 98 I CB 0.447 38.611 38.000 0.272 0.000 1.376 98 I HN 0.584 nan 8.210 nan 0.000 0.470 99 H N 4.897 124.031 119.070 0.107 0.000 2.597 99 H HA 0.293 4.849 4.556 0.000 0.000 0.303 99 H C 0.384 175.755 175.328 0.071 0.000 1.057 99 H CA -0.646 55.452 56.048 0.083 0.000 1.261 99 H CB 1.280 31.080 29.762 0.064 0.000 1.397 99 H HN 0.631 nan 8.280 nan 0.000 0.461 100 T N 0.431 115.091 114.554 0.178 0.000 2.892 100 T HA 0.236 4.586 4.350 0.000 0.000 0.280 100 T C 0.715 175.459 174.700 0.073 0.000 1.004 100 T CA -0.837 61.325 62.100 0.104 0.000 0.950 100 T CB 1.713 70.623 68.868 0.069 0.000 1.309 100 T HN 0.391 nan 8.240 nan 0.000 0.592 101 S N 1.316 117.042 115.700 0.042 0.000 2.592 101 S HA 0.423 4.893 4.470 0.000 0.000 0.271 101 S C -2.415 172.200 174.600 0.025 0.000 1.326 101 S CA -1.274 56.943 58.200 0.028 0.000 1.024 101 S CB -0.238 62.970 63.200 0.014 0.000 0.921 101 S HN 0.609 nan 8.310 nan 0.000 0.527 102 P HA -0.002 nan 4.420 nan 0.000 0.261 102 P C 0.685 177.991 177.300 0.011 0.000 1.158 102 P CA 1.401 64.511 63.100 0.016 0.000 0.758 102 P CB -0.029 31.678 31.700 0.012 0.000 0.763 103 G N 3.093 111.899 108.800 0.010 0.000 2.244 103 G HA2 -0.311 3.649 3.960 0.000 0.000 0.274 103 G HA3 -0.311 3.649 3.960 0.000 0.000 0.274 103 G C 0.954 175.855 174.900 0.002 0.000 1.002 103 G CA 0.500 45.602 45.100 0.004 0.000 0.740 103 G HN 0.738 nan 8.290 nan 0.000 0.516 104 A N -0.823 122.000 122.820 0.005 0.000 2.267 104 A HA 0.718 5.038 4.320 0.000 0.000 0.213 104 A C 2.536 180.120 177.584 0.000 0.000 1.192 104 A CA 1.375 53.410 52.037 -0.003 0.000 0.851 104 A CB -0.340 18.655 19.000 -0.008 0.000 0.881 104 A HN 1.636 nan 8.150 nan 0.000 0.494 105 A N -0.143 122.684 122.820 0.013 0.000 1.884 105 A HA -0.294 4.026 4.320 0.000 0.000 0.219 105 A C 2.087 179.678 177.584 0.012 0.000 1.197 105 A CA 1.934 53.984 52.037 0.021 0.000 0.637 105 A CB -0.596 18.416 19.000 0.020 0.000 0.827 105 A HN 0.445 nan 8.150 nan 0.000 0.450 106 Q N -0.543 119.259 119.800 0.003 0.000 2.112 106 Q HA -0.173 4.168 4.340 0.000 0.000 0.206 106 Q C 2.234 178.232 176.000 -0.003 0.000 0.987 106 Q CA 1.529 57.332 55.803 0.000 0.000 0.858 106 Q CB -0.495 28.241 28.738 -0.004 0.000 0.905 106 Q HN 0.760 nan 8.270 nan 0.000 0.420 107 L N -0.042 121.173 121.223 -0.013 0.000 1.976 107 L HA -0.197 4.143 4.340 0.000 0.000 0.209 107 L C 2.269 179.116 176.870 -0.039 0.000 1.071 107 L CA 0.792 55.616 54.840 -0.027 0.000 0.746 107 L CB -0.512 41.524 42.059 -0.040 0.000 0.890 107 L HN 0.212 nan 8.230 nan 0.000 0.432 108 I N 0.168 120.705 120.570 -0.055 0.000 2.454 108 I HA -0.244 3.926 4.170 0.000 0.000 0.254 108 I C 2.763 178.893 176.117 0.022 0.000 1.156 108 I CA 1.423 62.672 61.300 -0.085 0.000 1.433 108 I CB -1.626 36.318 38.000 -0.093 0.000 1.082 108 I HN 0.217 nan 8.210 nan 0.000 0.432 109 A N 1.274 124.113 122.820 0.033 0.000 1.873 109 A HA -0.234 4.087 4.320 0.000 0.000 0.215 109 A C 2.540 180.149 177.584 0.042 0.000 1.186 109 A CA 1.697 53.766 52.037 0.053 0.000 0.616 109 A CB -0.698 18.323 19.000 0.035 0.000 0.823 109 A HN 0.406 nan 8.150 nan 0.000 0.442 110 R N -0.396 120.115 120.500 0.018 0.000 2.139 110 R HA -0.139 4.201 4.340 0.000 0.000 0.243 110 R C 1.974 178.287 176.300 0.021 0.000 1.145 110 R CA 1.755 57.862 56.100 0.012 0.000 0.976 110 R CB -0.458 29.840 30.300 -0.003 0.000 0.866 110 R HN 0.532 nan 8.270 nan 0.000 0.449 111 L N 0.211 121.450 121.223 0.028 0.000 1.973 111 L HA -0.159 4.181 4.340 0.000 0.000 0.208 111 L C 1.940 178.868 176.870 0.098 0.000 1.073 111 L CA 1.007 55.880 54.840 0.057 0.000 0.746 111 L CB -0.311 41.775 42.059 0.045 0.000 0.891 111 L HN 0.230 nan 8.230 nan 0.000 0.433 112 L N -0.027 121.282 121.223 0.143 0.000 2.197 112 L HA -0.316 4.025 4.340 0.000 0.000 0.215 112 L C 2.200 179.099 176.870 0.049 0.000 1.095 112 L CA 1.604 56.509 54.840 0.109 0.000 0.764 112 L CB -1.297 40.832 42.059 0.117 0.000 0.897 112 L HN 0.393 nan 8.230 nan 0.000 0.436 113 D N -0.810 119.614 120.400 0.041 0.000 2.311 113 D HA -0.133 4.507 4.640 0.000 0.000 0.212 113 D C 2.069 178.375 176.300 0.010 0.000 0.972 113 D CA 1.207 55.218 54.000 0.019 0.000 0.887 113 D CB 0.341 41.151 40.800 0.017 0.000 0.915 113 D HN 0.514 nan 8.370 nan 0.000 0.497 114 S N -0.385 115.325 115.700 0.018 0.000 2.489 114 S HA -0.043 4.427 4.470 0.000 0.000 0.228 114 S C 1.373 175.973 174.600 -0.001 0.000 0.995 114 S CA 0.016 58.222 58.200 0.011 0.000 0.934 114 S CB -0.298 62.914 63.200 0.020 0.000 0.771 114 S HN 0.245 nan 8.310 nan 0.000 0.522 115 L N 2.167 123.384 121.223 -0.010 0.000 2.556 115 L HA 0.585 4.925 4.340 0.000 0.000 0.245 115 L C 1.145 177.976 176.870 -0.064 0.000 1.174 115 L CA -0.807 54.010 54.840 -0.039 0.000 1.117 115 L CB -0.642 41.385 42.059 -0.053 0.000 1.409 115 L HN 0.188 nan 8.230 nan 0.000 0.411 116 G N 1.173 109.942 108.800 -0.051 0.000 2.379 116 G HA2 -0.011 3.949 3.960 0.000 0.000 0.287 116 G HA3 -0.011 3.949 3.960 0.000 0.000 0.287 116 G C 0.886 175.722 174.900 -0.107 0.000 1.422 116 G CA -0.281 44.783 45.100 -0.060 0.000 1.081 116 G HN 0.538 nan 8.290 nan 0.000 0.569 117 K N -0.178 120.166 120.400 -0.093 0.000 2.059 117 K HA -0.218 4.103 4.320 0.000 0.000 0.212 117 K C 2.843 179.338 176.600 -0.176 0.000 1.050 117 K CA 1.531 57.739 56.287 -0.131 0.000 0.927 117 K CB -0.539 31.930 32.500 -0.053 0.000 0.714 117 K HN 0.387 nan 8.250 nan 0.000 0.447 118 A N 1.481 124.258 122.820 -0.072 0.000 2.042 118 A HA -0.222 4.098 4.320 0.000 0.000 0.222 118 A C 1.404 178.977 177.584 -0.018 0.000 1.167 118 A CA 1.932 53.966 52.037 -0.004 0.000 0.649 118 A CB -0.288 18.720 19.000 0.014 0.000 0.809 118 A HN 0.330 nan 8.150 nan 0.000 0.457 119 E N -2.313 117.793 120.200 -0.157 0.000 2.538 119 E HA 0.395 4.745 4.350 0.000 0.000 0.207 119 E C 0.855 177.172 176.600 -0.472 0.000 1.002 119 E CA 0.615 56.925 56.400 -0.150 0.000 0.952 119 E CB 0.494 30.145 29.700 -0.082 0.000 1.031 119 E HN 0.740 nan 8.360 nan 0.000 0.476 120 G N 0.892 109.111 108.800 -0.968 0.000 2.143 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.175 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.175 120 G C -0.048 174.485 174.900 -0.612 0.000 1.004 120 G CA -0.417 43.810 45.100 -1.456 0.000 0.671 120 G HN 0.215 nan 8.290 nan 0.000 0.512 121 I N 1.841 122.193 120.570 -0.364 0.000 2.428 121 I HA 0.261 4.432 4.170 0.000 0.000 0.279 121 I C 1.458 177.502 176.117 -0.122 0.000 1.040 121 I CA -0.840 60.347 61.300 -0.188 0.000 1.171 121 I CB 1.259 39.189 38.000 -0.118 0.000 1.312 121 I HN 0.069 nan 8.210 nan 0.000 0.470 122 L N 5.235 126.401 121.223 -0.096 0.000 2.201 122 L HA 0.192 4.532 4.340 0.000 0.000 0.212 122 L C 0.590 177.448 176.870 -0.020 0.000 1.105 122 L CA 1.466 56.278 54.840 -0.047 0.000 0.775 122 L CB -0.134 41.911 42.059 -0.023 0.000 0.913 122 L HN 0.715 nan 8.230 nan 0.000 0.440 123 G N -1.395 107.399 108.800 -0.010 0.000 2.489 123 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 123 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 123 G C -1.568 173.352 174.900 0.033 0.000 1.487 123 G CA -0.272 44.836 45.100 0.013 0.000 0.795 123 G HN -0.027 nan 8.290 nan 0.000 0.513 124 T N 0.670 115.249 114.554 0.042 0.000 3.105 124 T HA 0.511 4.861 4.350 0.000 0.000 0.321 124 T C -1.357 173.374 174.700 0.053 0.000 1.135 124 T CA -0.448 61.691 62.100 0.066 0.000 1.053 124 T CB 1.586 70.488 68.868 0.058 0.000 1.133 124 T HN 0.468 nan 8.240 nan 0.000 0.463 125 I N 2.836 123.444 120.570 0.064 0.000 2.439 125 I HA 0.690 4.860 4.170 0.000 0.000 0.285 125 I C 0.339 176.449 176.117 -0.012 0.000 1.021 125 I CA -0.886 60.413 61.300 -0.002 0.000 1.091 125 I CB 1.011 38.975 38.000 -0.061 0.000 1.242 125 I HN 0.882 nan 8.210 nan 0.000 0.439 126 A N 4.608 127.421 122.820 -0.012 0.000 2.242 126 A HA 0.972 5.292 4.320 0.000 0.000 0.304 126 A C 0.355 177.915 177.584 -0.041 0.000 1.100 126 A CA 0.215 52.249 52.037 -0.005 0.000 0.860 126 A CB 1.088 20.095 19.000 0.011 0.000 1.168 126 A HN 0.813 nan 8.150 nan 0.000 0.503 127 G N -1.665 107.119 108.800 -0.026 0.000 2.896 127 G HA2 0.424 4.384 3.960 0.000 0.000 0.247 127 G HA3 0.424 4.384 3.960 0.000 0.000 0.247 127 G C -0.026 174.864 174.900 -0.017 0.000 1.187 127 G CA 0.466 45.542 45.100 -0.039 0.000 0.837 127 G HN 0.561 nan 8.290 nan 0.000 0.559 128 D N 0.708 121.097 120.400 -0.018 0.000 2.154 128 D HA -0.148 4.492 4.640 0.000 0.000 0.190 128 D C 0.664 176.970 176.300 0.009 0.000 1.003 128 D CA 2.087 56.084 54.000 -0.005 0.000 0.849 128 D CB -0.070 40.728 40.800 -0.003 0.000 0.942 128 D HN 0.561 nan 8.370 nan 0.000 0.446 129 D N -1.842 118.569 120.400 0.019 0.000 3.333 129 D HA 0.003 4.643 4.640 0.000 0.000 0.281 129 D C -0.803 175.533 176.300 0.059 0.000 1.578 129 D CA -0.308 53.714 54.000 0.038 0.000 0.857 129 D CB -0.687 40.139 40.800 0.042 0.000 1.603 129 D HN 0.024 nan 8.370 nan 0.000 0.508 130 T N 0.860 115.439 114.554 0.042 0.000 2.887 130 T HA 0.750 5.100 4.350 0.000 0.000 0.288 130 T C 0.053 174.794 174.700 0.069 0.000 1.021 130 T CA -0.576 61.551 62.100 0.045 0.000 1.000 130 T CB 2.149 71.025 68.868 0.012 0.000 1.034 130 T HN 0.108 nan 8.240 nan 0.000 0.467 131 I N 1.817 122.460 120.570 0.120 0.000 2.534 131 I HA 0.460 4.630 4.170 0.000 0.000 0.288 131 I C -1.220 175.080 176.117 0.304 0.000 1.077 131 I CA -0.867 60.534 61.300 0.168 0.000 1.051 131 I CB 1.672 39.761 38.000 0.147 0.000 1.234 131 I HN 0.411 nan 8.210 nan 0.000 0.425 132 F N 3.011 122.962 119.950 0.000 0.000 2.399 132 F HA 0.647 5.174 4.527 0.000 0.000 0.334 132 F C 0.438 176.250 175.800 0.020 0.000 1.097 132 F CA -0.581 57.421 58.000 0.004 0.000 1.076 132 F CB 2.123 41.120 39.000 -0.004 0.000 1.162 132 F HN 0.302 nan 8.300 nan 0.000 0.495 133 T N 1.190 115.844 114.554 0.167 0.000 3.032 133 T HA 0.520 4.870 4.350 0.000 0.000 0.312 133 T C -0.791 173.939 174.700 0.050 0.000 1.078 133 T CA -0.913 61.248 62.100 0.101 0.000 1.028 133 T CB 1.656 70.572 68.868 0.079 0.000 1.091 133 T HN 0.585 nan 8.240 nan 0.000 0.457 134 T N 1.164 115.741 114.554 0.037 0.000 2.887 134 T HA 0.714 5.064 4.350 0.000 0.000 0.288 134 T C -3.068 171.622 174.700 -0.017 0.000 1.021 134 T CA -2.495 59.614 62.100 0.014 0.000 1.000 134 T CB 1.843 70.730 68.868 0.031 0.000 1.034 134 T HN 0.247 nan 8.240 nan 0.000 0.467 135 P HA 0.234 nan 4.420 nan 0.000 0.268 135 P C 0.784 178.056 177.300 -0.047 0.000 1.205 135 P CA -0.211 62.862 63.100 -0.045 0.000 0.771 135 P CB 0.619 32.344 31.700 0.042 0.000 0.858 136 A N 3.834 126.559 122.820 -0.157 0.000 2.125 136 A HA -0.164 4.156 4.320 0.000 0.000 0.199 136 A C 1.070 178.689 177.584 0.058 0.000 1.193 136 A CA 1.804 53.783 52.037 -0.097 0.000 0.747 136 A CB -0.866 17.986 19.000 -0.246 0.000 0.853 136 A HN 0.730 nan 8.150 nan 0.000 0.513 137 N N -2.155 116.665 118.700 0.200 0.000 3.409 137 N HA 0.246 4.986 4.740 0.000 0.000 0.169 137 N C -0.250 175.391 175.510 0.218 0.000 1.443 137 N CA 0.985 54.142 53.050 0.178 0.000 0.933 137 N CB 0.243 38.788 38.487 0.097 0.000 1.669 137 N HN 1.049 nan 8.380 nan 0.000 0.640 138 G N 0.359 109.323 108.800 0.274 0.000 4.511 138 G HA2 0.105 4.065 3.960 0.000 0.000 0.220 138 G HA3 0.105 4.065 3.960 0.000 0.000 0.220 138 G C -1.027 173.722 174.900 -0.251 0.000 0.733 138 G CA -0.255 44.837 45.100 -0.013 0.000 0.897 138 G HN 0.168 nan 8.290 nan 0.000 0.691 139 F N 2.556 122.494 119.950 -0.020 0.000 2.507 139 F HA 0.599 5.126 4.527 0.000 0.000 0.328 139 F C 0.803 176.585 175.800 -0.031 0.000 1.136 139 F CA -0.973 57.010 58.000 -0.029 0.000 0.930 139 F CB 1.367 40.348 39.000 -0.031 0.000 1.166 139 F HN 0.107 nan 8.300 nan 0.000 0.436 140 T N -1.387 113.232 114.554 0.108 0.000 2.754 140 T HA 0.279 4.629 4.350 0.000 0.000 0.286 140 T C 1.290 176.012 174.700 0.037 0.000 0.997 140 T CA -0.676 61.452 62.100 0.047 0.000 0.982 140 T CB 0.962 69.831 68.868 0.001 0.000 1.027 140 T HN 0.306 nan 8.240 nan 0.000 0.529 141 V N 0.993 120.903 119.914 -0.006 0.000 2.287 141 V HA -0.143 3.977 4.120 0.000 0.000 0.248 141 V C 2.810 178.815 176.094 -0.149 0.000 1.053 141 V CA 2.321 64.594 62.300 -0.045 0.000 1.027 141 V CB -1.055 30.750 31.823 -0.031 0.000 0.646 141 V HN 0.961 nan 8.190 nan 0.000 0.447 142 K N 0.622 120.888 120.400 -0.223 0.000 2.160 142 K HA -0.228 4.092 4.320 0.000 0.000 0.206 142 K C 1.590 178.117 176.600 -0.121 0.000 1.047 142 K CA 1.932 58.029 56.287 -0.316 0.000 0.930 142 K CB -0.513 31.865 32.500 -0.204 0.000 0.720 142 K HN 0.533 nan 8.250 nan 0.000 0.450 143 D N 0.172 120.555 120.400 -0.028 0.000 2.097 143 D HA -0.165 4.475 4.640 0.000 0.000 0.195 143 D C 1.860 178.197 176.300 0.060 0.000 0.989 143 D CA 0.993 55.026 54.000 0.056 0.000 0.827 143 D CB -0.216 40.683 40.800 0.166 0.000 0.966 143 D HN 0.197 nan 8.370 nan 0.000 0.456 144 L N -0.198 121.048 121.223 0.039 0.000 2.056 144 L HA -0.209 4.131 4.340 0.000 0.000 0.207 144 L C 2.399 179.240 176.870 -0.048 0.000 1.078 144 L CA 1.143 55.971 54.840 -0.019 0.000 0.749 144 L CB -0.266 41.776 42.059 -0.028 0.000 0.901 144 L HN 0.067 nan 8.230 nan 0.000 0.433 145 Y N 1.086 121.274 120.300 -0.185 0.000 2.193 145 Y HA -0.339 4.211 4.550 0.000 0.000 0.285 145 Y C 2.345 178.159 175.900 -0.144 0.000 1.166 145 Y CA 2.217 60.206 58.100 -0.184 0.000 1.181 145 Y CB -0.189 38.026 38.460 -0.408 0.000 0.976 145 Y HN 0.254 nan 8.280 nan 0.000 0.520 146 E N -0.140 119.882 120.200 -0.297 0.000 2.028 146 E HA -0.091 4.259 4.350 0.000 0.000 0.190 146 E C 2.438 178.870 176.600 -0.281 0.000 0.984 146 E CA 1.355 57.560 56.400 -0.325 0.000 0.800 146 E CB -0.528 29.097 29.700 -0.125 0.000 0.758 146 E HN 0.498 nan 8.360 nan 0.000 0.448 147 A N 0.762 123.478 122.820 -0.174 0.000 1.892 147 A HA -0.245 4.075 4.320 0.000 0.000 0.218 147 A C 2.255 179.693 177.584 -0.244 0.000 1.188 147 A CA 1.630 53.580 52.037 -0.146 0.000 0.631 147 A CB -0.890 18.061 19.000 -0.082 0.000 0.822 147 A HN 0.285 nan 8.150 nan 0.000 0.447 148 I N -1.147 119.232 120.570 -0.318 0.000 2.076 148 I HA -0.259 3.911 4.170 0.000 0.000 0.237 148 I C 2.394 178.101 176.117 -0.684 0.000 1.059 148 I CA 1.343 62.334 61.300 -0.513 0.000 1.317 148 I CB -0.317 37.418 38.000 -0.442 0.000 1.037 148 I HN 0.323 nan 8.210 nan 0.000 0.398 149 L N 0.990 121.849 121.223 -0.608 0.000 2.089 149 L HA -0.281 4.059 4.340 0.000 0.000 0.213 149 L C 2.401 179.077 176.870 -0.323 0.000 1.079 149 L CA 2.058 56.590 54.840 -0.513 0.000 0.758 149 L CB -0.991 40.700 42.059 -0.615 0.000 0.891 149 L HN 0.289 nan 8.230 nan 0.000 0.433 150 E N -0.718 119.323 120.200 -0.265 0.000 2.072 150 E HA -0.226 4.124 4.350 0.000 0.000 0.191 150 E C 2.098 178.643 176.600 -0.092 0.000 0.985 150 E CA 1.220 57.535 56.400 -0.140 0.000 0.801 150 E CB -0.592 29.045 29.700 -0.105 0.000 0.750 150 E HN 0.368 nan 8.360 nan 0.000 0.452 151 L N 0.112 121.250 121.223 -0.142 0.000 2.263 151 L HA -0.003 4.337 4.340 0.000 0.000 0.216 151 L C 0.088 177.114 176.870 0.260 0.000 1.111 151 L CA 1.081 55.914 54.840 -0.011 0.000 0.773 151 L CB -0.232 41.782 42.059 -0.075 0.000 0.906 151 L HN -0.031 nan 8.230 nan 0.000 0.439 152 F N 0.000 119.934 119.950 -0.026 0.000 2.286 152 F HA 0.000 4.527 4.527 0.000 0.000 0.279 152 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 152 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574