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 1xxa_1_D DATA FIRST_RESID 82 DATA SEQUENCE LKNLVLDIDY NDAVVVIHTS PGAAQLIARL LDSLGKAEGI LGTIAGDDTI DATA SEQUENCE FTTPANGFTV KDLYEAILEL F 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 82 L HA 0.000 nan 4.340 nan 0.000 0.000 82 L C 0.000 176.891 176.870 0.035 0.000 0.000 82 L CA 0.000 54.863 54.840 0.038 0.000 0.000 82 L CB 0.000 42.073 42.059 0.024 0.000 0.000 83 K N 0.698 121.119 120.400 0.034 0.000 1.399 83 K HA -0.254 4.066 4.320 0.000 0.000 0.733 83 K C 0.151 176.771 176.600 0.033 0.000 1.997 83 K CA 1.061 57.365 56.287 0.029 0.000 1.105 83 K CB -0.598 31.914 32.500 0.021 0.000 2.031 83 K HN 0.781 nan 8.250 nan 0.000 0.456 84 N N 1.222 119.937 118.700 0.025 0.000 3.027 84 N HA 0.106 4.846 4.740 0.000 0.000 0.309 84 N C 0.533 176.055 175.510 0.020 0.000 1.222 84 N CA 0.095 53.158 53.050 0.022 0.000 1.187 84 N CB -0.126 38.370 38.487 0.015 0.000 1.458 84 N HN 0.283 nan 8.380 nan 0.000 0.535 85 L N -0.198 121.040 121.223 0.026 0.000 2.200 85 L HA 0.165 4.505 4.340 0.000 0.000 0.200 85 L C 0.134 176.999 176.870 -0.007 0.000 1.072 85 L CA 0.622 55.472 54.840 0.017 0.000 0.787 85 L CB 0.283 42.361 42.059 0.032 0.000 0.957 85 L HN 0.137 nan 8.230 nan 0.000 0.459 86 V N 1.801 121.703 119.914 -0.020 0.000 2.334 86 V HA 0.106 4.226 4.120 0.000 0.000 0.267 86 V C 1.167 177.236 176.094 -0.042 0.000 1.040 86 V CA -0.024 62.221 62.300 -0.092 0.000 0.866 86 V CB 1.350 33.026 31.823 -0.246 0.000 1.019 86 V HN 0.248 nan 8.190 nan 0.000 0.468 87 L N 2.520 123.735 121.223 -0.014 0.000 2.492 87 L HA 0.323 4.663 4.340 0.000 0.000 0.223 87 L C 0.434 177.293 176.870 -0.017 0.000 1.132 87 L CA 0.655 55.494 54.840 -0.001 0.000 0.850 87 L CB 0.065 42.136 42.059 0.020 0.000 0.966 87 L HN 0.764 nan 8.230 nan 0.000 0.454 88 D N -0.948 119.443 120.400 -0.016 0.000 2.884 88 D HA 0.321 4.961 4.640 0.000 0.000 0.255 88 D C -1.470 174.831 176.300 0.003 0.000 1.142 88 D CA -0.426 53.559 54.000 -0.024 0.000 0.726 88 D CB 1.116 41.865 40.800 -0.086 0.000 1.436 88 D HN -0.104 nan 8.370 nan 0.000 0.441 89 I N 2.055 122.636 120.570 0.018 0.000 2.499 89 I HA 0.501 4.671 4.170 0.000 0.000 0.288 89 I C -0.745 175.463 176.117 0.151 0.000 1.048 89 I CA -0.719 60.622 61.300 0.068 0.000 1.062 89 I CB 2.003 40.012 38.000 0.016 0.000 1.238 89 I HN 0.276 nan 8.210 nan 0.000 0.426 90 D N 4.181 124.636 120.400 0.093 0.000 2.664 90 D HA 0.585 5.225 4.640 0.000 0.000 0.292 90 D C -1.724 174.495 176.300 -0.135 0.000 1.214 90 D CA 0.062 53.976 54.000 -0.143 0.000 0.932 90 D CB 2.885 43.592 40.800 -0.156 0.000 1.420 90 D HN 0.332 nan 8.370 nan 0.000 0.471 91 Y N -1.013 119.217 120.300 -0.117 0.000 2.725 91 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 91 Y C -0.843 174.977 175.900 -0.133 0.000 1.242 91 Y CA -1.089 56.936 58.100 -0.125 0.000 1.059 91 Y CB 0.156 38.526 38.460 -0.149 0.000 1.306 91 Y HN 0.451 nan 8.280 nan 0.000 0.454 92 N N -1.255 117.585 118.700 0.233 0.000 3.633 92 N HA 0.140 4.880 4.740 0.000 0.000 0.344 92 N C 0.049 175.560 175.510 0.002 0.000 1.627 92 N CA 0.091 53.205 53.050 0.108 0.000 0.754 92 N CB -0.269 38.234 38.487 0.027 0.000 2.450 92 N HN 0.712 nan 8.380 nan 0.000 0.592 93 D N -0.868 119.523 120.400 -0.015 0.000 2.219 93 D HA -0.032 4.608 4.640 0.000 0.000 0.205 93 D C 1.029 177.313 176.300 -0.028 0.000 0.970 93 D CA 1.538 55.518 54.000 -0.033 0.000 0.851 93 D CB 0.003 40.791 40.800 -0.019 0.000 0.943 93 D HN 0.554 nan 8.370 nan 0.000 0.488 94 A N 0.376 123.184 122.820 -0.020 0.000 2.070 94 A HA 0.393 4.713 4.320 0.000 0.000 0.202 94 A C 0.984 178.561 177.584 -0.012 0.000 1.277 94 A CA 0.591 52.622 52.037 -0.009 0.000 0.872 94 A CB 0.687 19.691 19.000 0.006 0.000 0.933 94 A HN 0.244 nan 8.150 nan 0.000 0.475 95 V N -3.496 116.391 119.914 -0.045 0.000 3.206 95 V HA 0.706 4.826 4.120 0.000 0.000 0.305 95 V C -0.964 175.107 176.094 -0.037 0.000 1.257 95 V CA -0.989 61.277 62.300 -0.057 0.000 1.057 95 V CB 1.482 33.206 31.823 -0.165 0.000 1.075 95 V HN 0.008 nan 8.190 nan 0.000 0.443 96 V N 1.579 121.499 119.914 0.010 0.000 2.370 96 V HA 0.553 4.673 4.120 0.000 0.000 0.279 96 V C -0.067 176.016 176.094 -0.018 0.000 1.029 96 V CA -0.430 61.925 62.300 0.092 0.000 0.870 96 V CB 1.324 33.255 31.823 0.180 0.000 0.984 96 V HN 0.719 nan 8.190 nan 0.000 0.451 97 V N 6.832 126.720 119.914 -0.043 0.000 2.398 97 V HA 0.513 4.633 4.120 0.000 0.000 0.286 97 V C -0.105 176.024 176.094 0.059 0.000 1.026 97 V CA -0.347 61.912 62.300 -0.069 0.000 0.868 97 V CB 1.581 33.329 31.823 -0.126 0.000 0.982 97 V HN 0.671 nan 8.190 nan 0.000 0.443 98 I N 4.354 124.948 120.570 0.040 0.000 2.433 98 I HA 0.486 4.656 4.170 0.000 0.000 0.292 98 I C -0.683 175.441 176.117 0.011 0.000 1.001 98 I CA -0.623 60.693 61.300 0.025 0.000 1.119 98 I CB 1.741 39.684 38.000 -0.095 0.000 1.289 98 I HN 0.599 nan 8.210 nan 0.000 0.438 99 H N 2.804 121.845 119.070 -0.048 0.000 2.472 99 H HA 0.652 5.208 4.556 0.000 0.000 0.338 99 H C 0.033 175.326 175.328 -0.058 0.000 1.133 99 H CA -0.425 55.605 56.048 -0.029 0.000 1.216 99 H CB 1.804 31.556 29.762 -0.018 0.000 1.497 99 H HN 0.662 nan 8.280 nan 0.000 0.500 100 T N -1.290 113.286 114.554 0.038 0.000 2.742 100 T HA 0.560 4.910 4.350 0.000 0.000 0.282 100 T C -0.232 174.479 174.700 0.017 0.000 1.025 100 T CA -1.151 60.949 62.100 0.000 0.000 1.020 100 T CB 0.775 69.621 68.868 -0.036 0.000 1.317 100 T HN 0.438 nan 8.240 nan 0.000 0.538 101 S N 1.944 117.648 115.700 0.007 0.000 2.592 101 S HA 0.429 4.899 4.470 0.000 0.000 0.271 101 S C -2.523 172.080 174.600 0.005 0.000 1.326 101 S CA -0.802 57.404 58.200 0.010 0.000 1.024 101 S CB -0.262 62.943 63.200 0.008 0.000 0.921 101 S HN 0.604 nan 8.310 nan 0.000 0.527 102 P HA 0.108 nan 4.420 nan 0.000 0.261 102 P C 1.019 178.317 177.300 -0.003 0.000 1.173 102 P CA 1.329 64.429 63.100 0.001 0.000 0.760 102 P CB -0.016 31.686 31.700 0.003 0.000 0.783 103 G N 3.013 111.807 108.800 -0.009 0.000 2.189 103 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 103 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 103 G C 1.023 175.919 174.900 -0.008 0.000 0.975 103 G CA 0.437 45.532 45.100 -0.009 0.000 0.644 103 G HN 0.696 nan 8.290 nan 0.000 0.537 104 A N -0.123 122.692 122.820 -0.008 0.000 2.132 104 A HA 0.691 5.011 4.320 0.000 0.000 0.213 104 A C 2.641 180.218 177.584 -0.013 0.000 1.154 104 A CA 1.627 53.660 52.037 -0.006 0.000 0.753 104 A CB -0.492 18.506 19.000 -0.003 0.000 0.826 104 A HN 1.714 nan 8.150 nan 0.000 0.469 105 A N -0.265 122.542 122.820 -0.022 0.000 1.903 105 A HA -0.264 4.056 4.320 0.000 0.000 0.219 105 A C 2.090 179.663 177.584 -0.019 0.000 1.191 105 A CA 1.858 53.877 52.037 -0.030 0.000 0.638 105 A CB -0.473 18.503 19.000 -0.040 0.000 0.823 105 A HN 0.476 nan 8.150 nan 0.000 0.451 106 Q N -0.728 119.064 119.800 -0.014 0.000 2.119 106 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 106 Q C 2.202 178.205 176.000 0.005 0.000 0.972 106 Q CA 0.976 56.775 55.803 -0.006 0.000 0.847 106 Q CB -0.479 28.254 28.738 -0.008 0.000 0.903 106 Q HN 0.733 nan 8.270 nan 0.000 0.433 107 L N 0.286 121.513 121.223 0.008 0.000 1.988 107 L HA -0.173 4.167 4.340 0.000 0.000 0.207 107 L C 2.160 179.051 176.870 0.035 0.000 1.071 107 L CA 1.084 55.936 54.840 0.020 0.000 0.744 107 L CB -0.350 41.721 42.059 0.020 0.000 0.893 107 L HN 0.188 nan 8.230 nan 0.000 0.433 108 I N 0.473 121.060 120.570 0.028 0.000 2.248 108 I HA -0.283 3.887 4.170 0.000 0.000 0.248 108 I C 2.878 179.025 176.117 0.051 0.000 1.107 108 I CA 1.587 62.911 61.300 0.041 0.000 1.373 108 I CB -1.720 36.248 38.000 -0.053 0.000 1.055 108 I HN 0.277 nan 8.210 nan 0.000 0.418 109 A N 0.508 123.341 122.820 0.021 0.000 1.933 109 A HA -0.204 4.116 4.320 0.000 0.000 0.218 109 A C 2.483 180.091 177.584 0.040 0.000 1.175 109 A CA 1.167 53.220 52.037 0.026 0.000 0.628 109 A CB -0.588 18.418 19.000 0.011 0.000 0.814 109 A HN 0.261 nan 8.150 nan 0.000 0.444 110 R N -1.045 119.477 120.500 0.036 0.000 2.117 110 R HA -0.167 4.173 4.340 0.000 0.000 0.243 110 R C 2.050 178.377 176.300 0.044 0.000 1.143 110 R CA 1.687 57.806 56.100 0.033 0.000 0.968 110 R CB -0.592 29.724 30.300 0.026 0.000 0.863 110 R HN 0.527 nan 8.270 nan 0.000 0.444 111 L N 0.749 122.016 121.223 0.073 0.000 2.056 111 L HA -0.128 4.212 4.340 0.000 0.000 0.207 111 L C 1.978 178.897 176.870 0.082 0.000 1.078 111 L CA 1.512 56.401 54.840 0.082 0.000 0.749 111 L CB -0.643 41.501 42.059 0.140 0.000 0.901 111 L HN 0.063 nan 8.230 nan 0.000 0.433 112 L N -0.166 121.123 121.223 0.110 0.000 2.127 112 L HA -0.193 4.147 4.340 0.000 0.000 0.211 112 L C 1.831 178.726 176.870 0.042 0.000 1.089 112 L CA 1.511 56.405 54.840 0.090 0.000 0.757 112 L CB -1.188 40.925 42.059 0.089 0.000 0.899 112 L HN 0.328 nan 8.230 nan 0.000 0.434 113 D N -1.675 118.744 120.400 0.033 0.000 2.378 113 D HA -0.045 4.595 4.640 0.000 0.000 0.227 113 D C 2.129 178.434 176.300 0.008 0.000 1.012 113 D CA 0.894 54.903 54.000 0.016 0.000 0.905 113 D CB 0.113 40.921 40.800 0.014 0.000 0.895 113 D HN 0.420 nan 8.370 nan 0.000 0.532 114 S N -0.479 115.226 115.700 0.009 0.000 2.496 114 S HA 0.020 4.490 4.470 0.000 0.000 0.224 114 S C 0.845 175.440 174.600 -0.008 0.000 0.996 114 S CA -0.115 58.086 58.200 0.000 0.000 0.927 114 S CB -0.200 62.999 63.200 -0.001 0.000 0.774 114 S HN 0.150 nan 8.310 nan 0.000 0.524 115 L N 0.580 121.797 121.223 -0.011 0.000 2.341 115 L HA 0.937 5.277 4.340 0.000 0.000 0.278 115 L C 0.157 177.004 176.870 -0.038 0.000 1.005 115 L CA -0.776 54.048 54.840 -0.027 0.000 0.818 115 L CB 1.766 43.806 42.059 -0.031 0.000 1.259 115 L HN 0.158 nan 8.230 nan 0.000 0.418 116 G N 0.421 109.190 108.800 -0.052 0.000 2.623 116 G HA2 0.409 4.369 3.960 0.000 0.000 0.290 116 G HA3 0.409 4.369 3.960 0.000 0.000 0.290 116 G C -0.547 174.309 174.900 -0.074 0.000 1.437 116 G CA -0.542 44.521 45.100 -0.061 0.000 0.798 116 G HN 0.578 nan 8.290 nan 0.000 0.488 117 K N -0.937 119.417 120.400 -0.077 0.000 6.244 117 K HA -0.422 3.898 4.320 0.000 0.000 0.320 117 K C 2.398 178.972 176.600 -0.043 0.000 0.632 117 K CA 2.776 59.034 56.287 -0.047 0.000 1.101 117 K CB -1.221 31.283 32.500 0.007 0.000 0.782 117 K HN 1.048 nan 8.250 nan 0.000 0.907 118 A N 1.000 123.836 122.820 0.027 0.000 2.125 118 A HA -0.161 4.159 4.320 0.000 0.000 0.219 118 A C 1.490 179.119 177.584 0.076 0.000 1.156 118 A CA 1.716 53.812 52.037 0.099 0.000 0.671 118 A CB -0.208 18.837 19.000 0.075 0.000 0.794 118 A HN 0.434 nan 8.150 nan 0.000 0.459 119 E N -1.705 118.462 120.200 -0.055 0.000 2.474 119 E HA 0.260 4.610 4.350 0.000 0.000 0.195 119 E C 1.343 177.769 176.600 -0.289 0.000 1.039 119 E CA 0.726 57.074 56.400 -0.087 0.000 0.881 119 E CB 0.373 30.036 29.700 -0.062 0.000 0.970 119 E HN 0.683 nan 8.360 nan 0.000 0.486 120 G N 1.141 109.517 108.800 -0.707 0.000 2.561 120 G HA2 -0.218 3.742 3.960 0.000 0.000 0.203 120 G HA3 -0.218 3.742 3.960 0.000 0.000 0.203 120 G C 0.424 174.886 174.900 -0.730 0.000 1.101 120 G CA -0.175 44.153 45.100 -1.286 0.000 0.711 120 G HN 0.199 nan 8.290 nan 0.000 0.511 121 I N 2.194 122.556 120.570 -0.347 0.000 2.696 121 I HA 0.281 4.451 4.170 0.000 0.000 0.284 121 I C 1.590 177.627 176.117 -0.133 0.000 1.129 121 I CA -0.094 61.100 61.300 -0.177 0.000 1.410 121 I CB 1.243 39.190 38.000 -0.089 0.000 1.399 121 I HN 0.220 nan 8.210 nan 0.000 0.579 122 L N 3.614 124.797 121.223 -0.066 0.000 2.433 122 L HA 0.401 4.741 4.340 0.000 0.000 0.200 122 L C 0.684 177.552 176.870 -0.005 0.000 1.059 122 L CA 0.579 55.404 54.840 -0.024 0.000 0.835 122 L CB 0.852 42.914 42.059 0.005 0.000 1.076 122 L HN 0.800 nan 8.230 nan 0.000 0.481 123 G N -0.828 107.976 108.800 0.006 0.000 2.667 123 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 123 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 123 G C -1.514 173.405 174.900 0.031 0.000 1.467 123 G CA -0.216 44.895 45.100 0.017 0.000 0.852 123 G HN -0.117 nan 8.290 nan 0.000 0.521 124 T N 1.691 116.263 114.554 0.031 0.000 2.937 124 T HA 0.570 4.920 4.350 0.000 0.000 0.297 124 T C -0.432 174.289 174.700 0.034 0.000 0.991 124 T CA -0.445 61.681 62.100 0.043 0.000 0.990 124 T CB 1.266 70.155 68.868 0.034 0.000 0.991 124 T HN 0.416 nan 8.240 nan 0.000 0.440 125 I N 2.359 122.956 120.570 0.044 0.000 2.562 125 I HA 0.809 4.979 4.170 0.000 0.000 0.301 125 I C 0.021 176.134 176.117 -0.006 0.000 1.003 125 I CA -1.010 60.292 61.300 0.004 0.000 1.127 125 I CB 1.739 39.724 38.000 -0.026 0.000 1.304 125 I HN 0.771 nan 8.210 nan 0.000 0.446 126 A N 3.249 126.049 122.820 -0.033 0.000 2.393 126 A HA 0.803 5.123 4.320 0.000 0.000 0.306 126 A C 0.066 177.610 177.584 -0.067 0.000 1.050 126 A CA -0.191 51.822 52.037 -0.041 0.000 0.724 126 A CB 1.680 20.665 19.000 -0.025 0.000 1.248 126 A HN 0.844 nan 8.150 nan 0.000 0.424 127 G N 0.098 108.847 108.800 -0.085 0.000 3.387 127 G HA2 0.347 4.307 3.960 0.000 0.000 0.195 127 G HA3 0.347 4.307 3.960 0.000 0.000 0.195 127 G C 0.416 175.279 174.900 -0.063 0.000 1.853 127 G CA 1.009 46.054 45.100 -0.090 0.000 0.879 127 G HN 0.666 nan 8.290 nan 0.000 0.651 128 D N -1.506 118.858 120.400 -0.060 0.000 2.431 128 D HA 0.080 4.720 4.640 0.000 0.000 0.227 128 D C 1.114 177.391 176.300 -0.038 0.000 1.030 128 D CA 1.180 55.155 54.000 -0.042 0.000 0.897 128 D CB 0.446 41.225 40.800 -0.034 0.000 1.058 128 D HN 0.301 nan 8.370 nan 0.000 0.500 129 D N -2.032 118.337 120.400 -0.051 0.000 2.480 129 D HA 0.108 4.748 4.640 0.000 0.000 0.276 129 D C -0.391 175.853 176.300 -0.094 0.000 1.294 129 D CA 0.023 53.995 54.000 -0.047 0.000 0.829 129 D CB 0.140 40.929 40.800 -0.019 0.000 1.242 129 D HN -0.084 nan 8.370 nan 0.000 0.513 130 T N 0.702 115.180 114.554 -0.127 0.000 2.885 130 T HA 0.716 5.066 4.350 0.000 0.000 0.285 130 T C -0.260 174.395 174.700 -0.074 0.000 1.019 130 T CA -0.494 61.489 62.100 -0.195 0.000 1.010 130 T CB 1.964 70.710 68.868 -0.204 0.000 1.022 130 T HN 0.022 nan 8.240 nan 0.000 0.466 131 I N 1.730 122.304 120.570 0.006 0.000 2.647 131 I HA 0.547 4.717 4.170 0.000 0.000 0.295 131 I C -1.410 174.896 176.117 0.315 0.000 1.078 131 I CA -0.894 60.461 61.300 0.091 0.000 1.048 131 I CB 2.111 40.123 38.000 0.021 0.000 1.239 131 I HN 0.438 nan 8.210 nan 0.000 0.421 132 F N 2.512 122.437 119.950 -0.041 0.000 2.507 132 F HA 0.611 5.138 4.527 -0.000 0.000 0.325 132 F C 0.264 176.063 175.800 -0.000 0.000 1.116 132 F CA -0.865 57.127 58.000 -0.013 0.000 0.930 132 F CB 2.170 41.163 39.000 -0.012 0.000 1.146 132 F HN 0.239 nan 8.300 nan 0.000 0.447 133 T N 1.939 116.572 114.554 0.131 0.000 2.912 133 T HA 0.610 4.960 4.350 0.000 0.000 0.299 133 T C -1.034 173.705 174.700 0.064 0.000 1.052 133 T CA -0.258 61.895 62.100 0.088 0.000 0.996 133 T CB 1.537 70.444 68.868 0.064 0.000 1.070 133 T HN 0.625 nan 8.240 nan 0.000 0.465 134 T N 5.156 119.743 114.554 0.054 0.000 2.876 134 T HA 0.707 5.057 4.350 0.000 0.000 0.289 134 T C -2.804 171.908 174.700 0.020 0.000 1.014 134 T CA -1.651 60.475 62.100 0.043 0.000 0.986 134 T CB 1.839 70.741 68.868 0.056 0.000 1.021 134 T HN 0.563 nan 8.240 nan 0.000 0.458 135 P HA 0.336 nan 4.420 nan 0.000 0.275 135 P C -0.926 176.395 177.300 0.035 0.000 1.227 135 P CA -0.413 62.693 63.100 0.011 0.000 0.781 135 P CB 0.591 32.337 31.700 0.077 0.000 0.906 136 A N 3.127 125.935 122.820 -0.021 0.000 2.462 136 A HA 0.034 4.354 4.320 0.000 0.000 0.243 136 A C 0.728 178.476 177.584 0.274 0.000 1.076 136 A CA -0.270 51.816 52.037 0.082 0.000 0.773 136 A CB -0.859 18.139 19.000 -0.004 0.000 1.010 136 A HN 0.628 nan 8.150 nan 0.000 0.493 137 N N 1.302 120.108 118.700 0.178 0.000 2.383 137 N HA 0.306 5.046 4.740 0.000 0.000 0.295 137 N C 0.917 176.513 175.510 0.143 0.000 1.281 137 N CA 1.415 54.548 53.050 0.139 0.000 1.048 137 N CB -0.137 38.398 38.487 0.080 0.000 1.455 137 N HN 0.821 nan 8.380 nan 0.000 0.488 138 G N 1.659 110.546 108.800 0.144 0.000 3.914 138 G HA2 -0.060 3.900 3.960 0.000 0.000 0.187 138 G HA3 -0.060 3.900 3.960 0.000 0.000 0.187 138 G C -0.316 174.473 174.900 -0.185 0.000 0.927 138 G CA -0.499 44.557 45.100 -0.073 0.000 0.893 138 G HN 0.296 nan 8.290 nan 0.000 0.354 139 F N 2.719 122.670 119.950 0.002 0.000 2.370 139 F HA 0.614 5.141 4.527 -0.000 0.000 0.319 139 F C 1.198 176.993 175.800 -0.010 0.000 1.129 139 F CA -0.170 57.831 58.000 0.001 0.000 1.109 139 F CB 0.914 39.920 39.000 0.011 0.000 1.262 139 F HN 0.100 nan 8.300 nan 0.000 0.534 140 T N -2.078 112.571 114.554 0.158 0.000 2.922 140 T HA 0.338 4.688 4.350 0.000 0.000 0.285 140 T C 0.890 175.622 174.700 0.054 0.000 1.005 140 T CA -0.807 61.325 62.100 0.053 0.000 1.061 140 T CB 1.319 70.185 68.868 -0.003 0.000 1.007 140 T HN 0.331 nan 8.240 nan 0.000 0.502 141 V N 2.050 121.948 119.914 -0.027 0.000 2.469 141 V HA -0.133 3.987 4.120 0.000 0.000 0.251 141 V C 2.731 178.797 176.094 -0.048 0.000 1.064 141 V CA 1.845 64.120 62.300 -0.042 0.000 1.066 141 V CB -0.860 30.890 31.823 -0.121 0.000 0.667 141 V HN 0.923 nan 8.190 nan 0.000 0.461 142 K N -0.466 119.840 120.400 -0.157 0.000 2.217 142 K HA -0.119 4.201 4.320 0.000 0.000 0.202 142 K C 1.773 178.457 176.600 0.140 0.000 1.051 142 K CA 1.170 57.407 56.287 -0.084 0.000 0.952 142 K CB -0.123 32.248 32.500 -0.215 0.000 0.736 142 K HN 0.465 nan 8.250 nan 0.000 0.453 143 D N 0.827 121.299 120.400 0.120 0.000 2.084 143 D HA -0.184 4.456 4.640 0.000 0.000 0.194 143 D C 1.685 178.089 176.300 0.172 0.000 0.990 143 D CA 0.686 54.788 54.000 0.170 0.000 0.826 143 D CB -0.177 40.770 40.800 0.245 0.000 0.971 143 D HN -0.012 nan 8.370 nan 0.000 0.453 144 L N 0.249 121.562 121.223 0.151 0.000 2.013 144 L HA -0.236 4.104 4.340 0.000 0.000 0.212 144 L C 2.206 179.169 176.870 0.154 0.000 1.073 144 L CA 1.749 56.645 54.840 0.093 0.000 0.753 144 L CB -1.072 41.028 42.059 0.068 0.000 0.890 144 L HN 0.180 nan 8.230 nan 0.000 0.432 145 Y N 0.977 121.343 120.300 0.111 0.000 2.070 145 Y HA -0.290 4.260 4.550 0.000 0.000 0.280 145 Y C 2.745 178.733 175.900 0.146 0.000 1.148 145 Y CA 2.355 60.562 58.100 0.178 0.000 1.125 145 Y CB -0.333 38.349 38.460 0.369 0.000 0.975 145 Y HN 0.245 nan 8.280 nan 0.000 0.492 146 E N 0.776 121.096 120.200 0.200 0.000 2.085 146 E HA -0.255 4.095 4.350 0.000 0.000 0.194 146 E C 2.317 178.901 176.600 -0.027 0.000 0.994 146 E CA 1.358 57.791 56.400 0.055 0.000 0.801 146 E CB -0.528 29.264 29.700 0.152 0.000 0.743 146 E HN 0.597 nan 8.360 nan 0.000 0.453 147 A N 1.056 123.887 122.820 0.019 0.000 1.908 147 A HA -0.167 4.153 4.320 0.000 0.000 0.218 147 A C 2.425 179.994 177.584 -0.025 0.000 1.181 147 A CA 1.463 53.500 52.037 -0.001 0.000 0.627 147 A CB -0.661 18.345 19.000 0.011 0.000 0.818 147 A HN 0.323 nan 8.150 nan 0.000 0.445 148 I N -0.319 120.240 120.570 -0.018 0.000 2.315 148 I HA -0.196 3.974 4.170 0.000 0.000 0.248 148 I C 2.213 178.363 176.117 0.054 0.000 1.117 148 I CA 0.639 61.974 61.300 0.058 0.000 1.404 148 I CB -0.212 37.835 38.000 0.078 0.000 1.071 148 I HN 0.266 nan 8.210 nan 0.000 0.419 149 L N 1.040 122.184 121.223 -0.132 0.000 2.083 149 L HA -0.165 4.175 4.340 0.000 0.000 0.209 149 L C 1.563 178.390 176.870 -0.072 0.000 1.083 149 L CA 1.462 56.226 54.840 -0.126 0.000 0.752 149 L CB -1.027 40.871 42.059 -0.267 0.000 0.899 149 L HN 0.463 nan 8.230 nan 0.000 0.433 150 E N -0.353 119.798 120.200 -0.083 0.000 2.467 150 E HA 0.085 4.435 4.350 0.000 0.000 0.321 150 E C 0.509 177.014 176.600 -0.159 0.000 1.388 150 E CA 0.091 56.438 56.400 -0.089 0.000 1.508 150 E CB 0.236 29.902 29.700 -0.057 0.000 1.250 150 E HN 0.254 nan 8.360 nan 0.000 0.500 151 L N 0.229 121.302 121.223 -0.249 0.000 1.362 151 L HA 0.235 4.575 4.340 0.000 0.000 0.100 151 L C -0.608 175.897 176.870 -0.609 0.000 1.446 151 L CA 0.264 54.783 54.840 -0.535 0.000 1.142 151 L CB 0.316 41.853 42.059 -0.870 0.000 2.348 151 L HN 0.272 nan 8.230 nan 0.000 0.458 152 F N 0.000 119.920 119.950 -0.051 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.975 58.000 -0.042 0.000 0.000 152 F CB 0.000 38.975 39.000 -0.041 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000