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_F 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 0.000 176.830 176.870 -0.067 0.000 0.000 82 L CA 0.000 54.842 54.840 0.002 0.000 0.000 82 L CB 0.000 42.051 42.059 -0.014 0.000 0.000 83 K N 1.060 121.444 120.400 -0.027 0.000 2.417 83 K HA -0.315 4.005 4.320 -0.000 0.000 0.101 83 K C 0.725 177.277 176.600 -0.080 0.000 1.125 83 K CA 1.842 58.107 56.287 -0.037 0.000 0.703 83 K CB -0.130 32.357 32.500 -0.022 0.000 0.429 83 K HN 0.687 nan 8.250 nan 0.000 1.064 84 N N 1.035 119.698 118.700 -0.062 0.000 3.250 84 N HA 0.130 4.870 4.740 -0.000 0.000 0.307 84 N C 0.842 176.307 175.510 -0.075 0.000 1.355 84 N CA -0.156 52.854 53.050 -0.066 0.000 1.192 84 N CB -0.060 38.404 38.487 -0.039 0.000 1.478 84 N HN 0.245 nan 8.380 nan 0.000 0.543 85 L N -0.082 121.073 121.223 -0.113 0.000 2.515 85 L HA 0.226 4.566 4.340 -0.000 0.000 0.223 85 L C 0.034 176.832 176.870 -0.119 0.000 1.079 85 L CA 0.074 54.854 54.840 -0.100 0.000 0.857 85 L CB 0.550 42.547 42.059 -0.103 0.000 1.050 85 L HN 0.128 nan 8.230 nan 0.000 0.476 86 V N 1.641 121.440 119.914 -0.191 0.000 2.405 86 V HA -0.005 4.115 4.120 -0.000 0.000 0.264 86 V C 1.068 177.116 176.094 -0.077 0.000 1.048 86 V CA -0.065 62.125 62.300 -0.184 0.000 0.966 86 V CB 1.326 32.944 31.823 -0.341 0.000 1.015 86 V HN 0.163 nan 8.190 nan 0.000 0.477 87 L N 3.154 124.370 121.223 -0.012 0.000 2.298 87 L HA 0.349 4.689 4.340 -0.000 0.000 0.209 87 L C 0.643 177.534 176.870 0.035 0.000 1.084 87 L CA 1.136 55.984 54.840 0.013 0.000 0.816 87 L CB -0.377 41.702 42.059 0.033 0.000 0.967 87 L HN 0.904 nan 8.230 nan 0.000 0.460 88 D N -1.976 118.477 120.400 0.089 0.000 2.706 88 D HA 0.450 5.090 4.640 -0.000 0.000 0.227 88 D C -1.336 175.077 176.300 0.188 0.000 1.233 88 D CA -0.326 53.745 54.000 0.120 0.000 0.768 88 D CB 1.454 42.307 40.800 0.088 0.000 1.490 88 D HN -0.117 nan 8.370 nan 0.000 0.458 89 I N 2.449 123.128 120.570 0.182 0.000 2.500 89 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 89 I C -0.966 175.279 176.117 0.214 0.000 1.063 89 I CA -0.641 60.801 61.300 0.237 0.000 1.062 89 I CB 1.817 39.984 38.000 0.279 0.000 1.223 89 I HN 0.303 nan 8.210 nan 0.000 0.435 90 D N 4.649 125.101 120.400 0.086 0.000 2.652 90 D HA 0.635 5.275 4.640 -0.000 0.000 0.285 90 D C -1.523 174.710 176.300 -0.110 0.000 1.173 90 D CA 0.059 53.972 54.000 -0.145 0.000 0.981 90 D CB 2.305 43.098 40.800 -0.012 0.000 1.440 90 D HN 0.299 nan 8.370 nan 0.000 0.485 91 Y N -1.187 118.949 120.300 -0.273 0.000 2.871 91 Y HA 0.623 5.173 4.550 -0.000 0.000 0.331 91 Y C -1.118 174.668 175.900 -0.191 0.000 1.378 91 Y CA -1.127 56.832 58.100 -0.235 0.000 1.079 91 Y CB -0.285 38.012 38.460 -0.272 0.000 1.441 91 Y HN 0.531 nan 8.280 nan 0.000 0.446 92 N N -1.325 117.287 118.700 -0.147 0.000 3.635 92 N HA 0.139 4.879 4.740 -0.000 0.000 0.347 92 N C 0.051 175.372 175.510 -0.315 0.000 1.596 92 N CA 0.192 53.115 53.050 -0.213 0.000 0.778 92 N CB -0.218 38.203 38.487 -0.110 0.000 2.436 92 N HN 0.586 nan 8.380 nan 0.000 0.569 93 D N -0.350 119.930 120.400 -0.200 0.000 2.149 93 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 93 D C 1.075 177.285 176.300 -0.150 0.000 0.990 93 D CA 1.998 55.899 54.000 -0.166 0.000 0.839 93 D CB -0.133 40.604 40.800 -0.105 0.000 0.948 93 D HN 0.597 nan 8.370 nan 0.000 0.460 94 A N 0.147 122.881 122.820 -0.143 0.000 2.226 94 A HA 0.400 4.720 4.320 -0.000 0.000 0.207 94 A C 0.807 178.314 177.584 -0.128 0.000 1.293 94 A CA 0.346 52.315 52.037 -0.114 0.000 0.968 94 A CB 0.822 19.774 19.000 -0.080 0.000 1.044 94 A HN 0.236 nan 8.150 nan 0.000 0.493 95 V N -3.496 116.308 119.914 -0.183 0.000 3.147 95 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 95 V C -1.109 174.896 176.094 -0.148 0.000 1.209 95 V CA -0.908 61.277 62.300 -0.190 0.000 1.023 95 V CB 1.600 33.210 31.823 -0.354 0.000 1.059 95 V HN -0.026 nan 8.190 nan 0.000 0.435 96 V N 2.643 122.527 119.914 -0.050 0.000 2.333 96 V HA 0.497 4.617 4.120 -0.000 0.000 0.274 96 V C -0.034 176.066 176.094 0.010 0.000 1.028 96 V CA -0.321 62.024 62.300 0.075 0.000 0.851 96 V CB 1.325 33.258 31.823 0.184 0.000 1.000 96 V HN 0.746 nan 8.190 nan 0.000 0.456 97 V N 7.216 127.123 119.914 -0.011 0.000 2.394 97 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 97 V C -0.042 176.085 176.094 0.055 0.000 1.031 97 V CA -0.374 61.918 62.300 -0.014 0.000 0.881 97 V CB 1.664 33.444 31.823 -0.072 0.000 0.982 97 V HN 0.647 nan 8.190 nan 0.000 0.451 98 I N 4.221 124.806 120.570 0.025 0.000 2.474 98 I HA 0.512 4.681 4.170 -0.000 0.000 0.294 98 I C -0.762 175.287 176.117 -0.112 0.000 1.005 98 I CA -0.664 60.667 61.300 0.051 0.000 1.113 98 I CB 1.901 39.962 38.000 0.103 0.000 1.289 98 I HN 0.622 nan 8.210 nan 0.000 0.436 99 H N 2.294 121.401 119.070 0.063 0.000 2.492 99 H HA 0.618 5.174 4.556 0.000 0.000 0.345 99 H C -0.068 175.263 175.328 0.005 0.000 1.136 99 H CA -0.462 55.612 56.048 0.042 0.000 1.202 99 H CB 1.888 31.673 29.762 0.038 0.000 1.524 99 H HN 0.644 nan 8.280 nan 0.000 0.506 100 T N -0.966 113.639 114.554 0.085 0.000 2.858 100 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 100 T C 0.101 174.816 174.700 0.026 0.000 1.052 100 T CA -1.126 60.987 62.100 0.022 0.000 1.009 100 T CB 1.136 69.994 68.868 -0.018 0.000 1.241 100 T HN 0.435 nan 8.240 nan 0.000 0.542 101 S N 2.325 118.025 115.700 -0.001 0.000 2.584 101 S HA 0.346 4.816 4.470 -0.000 0.000 0.270 101 S C -2.349 172.253 174.600 0.003 0.000 1.346 101 S CA -0.536 57.664 58.200 0.000 0.000 1.018 101 S CB -0.144 63.049 63.200 -0.012 0.000 0.899 101 S HN 0.587 nan 8.310 nan 0.000 0.542 102 P HA 0.142 nan 4.420 nan 0.000 0.264 102 P C 0.816 178.114 177.300 -0.003 0.000 1.193 102 P CA 1.064 64.167 63.100 0.004 0.000 0.763 102 P CB 0.147 31.849 31.700 0.004 0.000 0.810 103 G N 3.062 111.859 108.800 -0.005 0.000 2.179 103 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 103 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 103 G C 0.971 175.865 174.900 -0.009 0.000 0.977 103 G CA 0.304 45.399 45.100 -0.008 0.000 0.641 103 G HN 0.675 nan 8.290 nan 0.000 0.533 104 A N -0.004 122.809 122.820 -0.011 0.000 2.195 104 A HA 0.721 5.041 4.320 -0.000 0.000 0.210 104 A C 2.599 180.174 177.584 -0.014 0.000 1.165 104 A CA 1.641 53.669 52.037 -0.016 0.000 0.806 104 A CB -0.459 18.525 19.000 -0.026 0.000 0.847 104 A HN 1.717 nan 8.150 nan 0.000 0.482 105 A N -0.204 122.609 122.820 -0.012 0.000 1.917 105 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 105 A C 2.042 179.626 177.584 0.000 0.000 1.182 105 A CA 1.757 53.788 52.037 -0.009 0.000 0.633 105 A CB -0.471 18.517 19.000 -0.020 0.000 0.819 105 A HN 0.487 nan 8.150 nan 0.000 0.448 106 Q N -0.811 118.988 119.800 -0.003 0.000 2.291 106 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 106 Q C 2.096 178.104 176.000 0.013 0.000 0.970 106 Q CA 0.680 56.485 55.803 0.003 0.000 0.876 106 Q CB -0.276 28.461 28.738 -0.002 0.000 0.935 106 Q HN 0.737 nan 8.270 nan 0.000 0.455 107 L N 0.050 121.279 121.223 0.011 0.000 2.007 107 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 107 L C 2.095 178.987 176.870 0.038 0.000 1.073 107 L CA 0.819 55.670 54.840 0.017 0.000 0.744 107 L CB -0.185 41.876 42.059 0.004 0.000 0.898 107 L HN 0.172 nan 8.230 nan 0.000 0.435 108 I N 0.373 120.962 120.570 0.031 0.000 2.179 108 I HA -0.224 3.945 4.170 -0.000 0.000 0.242 108 I C 2.883 179.083 176.117 0.138 0.000 1.088 108 I CA 1.516 62.861 61.300 0.075 0.000 1.357 108 I CB -1.765 36.231 38.000 -0.007 0.000 1.051 108 I HN 0.209 nan 8.210 nan 0.000 0.409 109 A N 0.815 123.687 122.820 0.087 0.000 1.978 109 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 109 A C 2.527 180.151 177.584 0.066 0.000 1.170 109 A CA 1.792 53.877 52.037 0.081 0.000 0.636 109 A CB -0.760 18.269 19.000 0.049 0.000 0.810 109 A HN 0.425 nan 8.150 nan 0.000 0.448 110 R N -1.022 119.511 120.500 0.055 0.000 2.148 110 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 110 R C 1.679 178.007 176.300 0.048 0.000 1.103 110 R CA 1.040 57.164 56.100 0.040 0.000 0.983 110 R CB -0.290 30.029 30.300 0.031 0.000 0.874 110 R HN 0.379 nan 8.270 nan 0.000 0.451 111 L N 1.022 122.295 121.223 0.083 0.000 2.005 111 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 111 L C 2.239 179.129 176.870 0.034 0.000 1.072 111 L CA 1.588 56.480 54.840 0.086 0.000 0.744 111 L CB -0.646 41.533 42.059 0.200 0.000 0.895 111 L HN 0.209 nan 8.230 nan 0.000 0.433 112 L N -0.907 120.346 121.223 0.049 0.000 2.079 112 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 112 L C 1.868 178.728 176.870 -0.017 0.000 1.081 112 L CA 1.245 56.081 54.840 -0.008 0.000 0.752 112 L CB -0.939 41.137 42.059 0.028 0.000 0.896 112 L HN 0.274 nan 8.230 nan 0.000 0.433 113 D N -0.153 120.249 120.400 0.004 0.000 2.350 113 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 113 D C 2.350 178.642 176.300 -0.013 0.000 0.968 113 D CA 1.280 55.277 54.000 -0.005 0.000 0.894 113 D CB 0.101 40.904 40.800 0.005 0.000 0.909 113 D HN 0.409 nan 8.370 nan 0.000 0.520 114 S N -0.031 115.661 115.700 -0.014 0.000 2.387 114 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 114 S C 2.087 176.669 174.600 -0.030 0.000 1.026 114 S CA 0.579 58.769 58.200 -0.017 0.000 0.972 114 S CB -0.413 62.780 63.200 -0.013 0.000 0.814 114 S HN 0.373 nan 8.310 nan 0.000 0.477 115 L N -0.125 121.070 121.223 -0.047 0.000 2.116 115 L HA 0.518 4.858 4.340 -0.000 0.000 0.200 115 L C 2.151 178.985 176.870 -0.061 0.000 1.084 115 L CA 0.277 55.081 54.840 -0.059 0.000 0.766 115 L CB -2.049 39.959 42.059 -0.084 0.000 0.930 115 L HN 0.471 nan 8.230 nan 0.000 0.453 116 G N 0.976 109.734 108.800 -0.069 0.000 2.629 116 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.313 116 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.313 116 G C 1.070 175.910 174.900 -0.101 0.000 1.217 116 G CA 0.727 45.785 45.100 -0.069 0.000 0.994 116 G HN 0.294 nan 8.290 nan 0.000 0.549 117 K N 0.956 121.309 120.400 -0.078 0.000 2.113 117 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 117 K C 3.092 179.632 176.600 -0.100 0.000 1.047 117 K CA 2.118 58.353 56.287 -0.086 0.000 0.928 117 K CB -0.819 31.657 32.500 -0.040 0.000 0.716 117 K HN 0.730 nan 8.250 nan 0.000 0.446 118 A N 1.817 124.595 122.820 -0.069 0.000 1.849 118 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 118 A C 2.137 179.676 177.584 -0.076 0.000 1.202 118 A CA 1.983 53.993 52.037 -0.045 0.000 0.629 118 A CB -0.640 18.341 19.000 -0.031 0.000 0.834 118 A HN 0.342 nan 8.150 nan 0.000 0.447 119 E N -0.622 119.501 120.200 -0.129 0.000 2.110 119 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 119 E C 1.160 177.451 176.600 -0.515 0.000 0.988 119 E CA 1.474 57.770 56.400 -0.173 0.000 0.804 119 E CB -0.267 29.340 29.700 -0.155 0.000 0.745 119 E HN 0.977 nan 8.360 nan 0.000 0.458 120 G N 0.385 108.776 108.800 -0.683 0.000 2.165 120 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.144 120 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.144 120 G C 0.064 174.549 174.900 -0.692 0.000 1.049 120 G CA -0.042 44.222 45.100 -1.393 0.000 0.741 120 G HN 0.134 nan 8.290 nan 0.000 0.493 121 I N 1.753 122.109 120.570 -0.357 0.000 2.297 121 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 121 I C 1.611 177.652 176.117 -0.127 0.000 1.033 121 I CA -0.626 60.561 61.300 -0.188 0.000 1.253 121 I CB 1.367 39.295 38.000 -0.121 0.000 1.396 121 I HN 0.042 nan 8.210 nan 0.000 0.476 122 L N 5.472 126.644 121.223 -0.085 0.000 2.005 122 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 122 L C 0.913 177.770 176.870 -0.021 0.000 1.072 122 L CA 1.222 56.038 54.840 -0.040 0.000 0.744 122 L CB 0.183 42.235 42.059 -0.012 0.000 0.895 122 L HN 0.790 nan 8.230 nan 0.000 0.433 123 G N -1.874 106.920 108.800 -0.009 0.000 2.601 123 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 123 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 123 G C -1.552 173.363 174.900 0.026 0.000 1.456 123 G CA -0.305 44.800 45.100 0.007 0.000 0.804 123 G HN -0.091 nan 8.290 nan 0.000 0.499 124 T N 0.572 115.145 114.554 0.032 0.000 2.952 124 T HA 0.638 4.988 4.350 -0.000 0.000 0.305 124 T C -0.751 173.975 174.700 0.044 0.000 1.064 124 T CA -0.312 61.820 62.100 0.053 0.000 1.008 124 T CB 1.435 70.331 68.868 0.046 0.000 1.078 124 T HN 0.466 nan 8.240 nan 0.000 0.459 125 I N 2.144 122.747 120.570 0.054 0.000 2.499 125 I HA 0.676 4.846 4.170 -0.000 0.000 0.288 125 I C -0.347 175.761 176.117 -0.017 0.000 1.048 125 I CA -1.040 60.266 61.300 0.009 0.000 1.062 125 I CB 1.829 39.823 38.000 -0.010 0.000 1.238 125 I HN 0.732 nan 8.210 nan 0.000 0.426 126 A N 4.233 127.034 122.820 -0.031 0.000 2.350 126 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 126 A C 0.152 177.693 177.584 -0.072 0.000 1.118 126 A CA -0.238 51.773 52.037 -0.042 0.000 0.783 126 A CB 1.513 20.506 19.000 -0.013 0.000 1.236 126 A HN 0.840 nan 8.150 nan 0.000 0.457 127 G N -0.391 108.352 108.800 -0.095 0.000 3.434 127 G HA2 0.255 4.215 3.960 -0.000 0.000 0.192 127 G HA3 0.255 4.215 3.960 -0.000 0.000 0.192 127 G C 0.510 175.376 174.900 -0.057 0.000 1.704 127 G CA 0.877 45.921 45.100 -0.094 0.000 0.936 127 G HN 0.649 nan 8.290 nan 0.000 0.623 128 D N -0.494 119.877 120.400 -0.049 0.000 2.566 128 D HA -0.026 4.614 4.640 -0.000 0.000 0.253 128 D C 0.521 176.810 176.300 -0.018 0.000 0.992 128 D CA 1.199 55.183 54.000 -0.027 0.000 0.940 128 D CB 0.388 41.176 40.800 -0.021 0.000 1.095 128 D HN 0.308 nan 8.370 nan 0.000 0.480 129 D N -0.323 120.069 120.400 -0.013 0.000 2.620 129 D HA 0.125 4.765 4.640 -0.000 0.000 0.260 129 D C -0.748 175.552 176.300 -0.001 0.000 1.367 129 D CA -0.192 53.812 54.000 0.008 0.000 0.805 129 D CB 0.336 41.157 40.800 0.035 0.000 1.096 129 D HN -0.139 nan 8.370 nan 0.000 0.488 130 T N 0.235 114.757 114.554 -0.054 0.000 2.933 130 T HA 0.574 4.924 4.350 -0.000 0.000 0.305 130 T C -0.392 174.258 174.700 -0.083 0.000 1.092 130 T CA -0.562 61.464 62.100 -0.122 0.000 1.008 130 T CB 1.959 70.734 68.868 -0.154 0.000 1.102 130 T HN 0.032 nan 8.240 nan 0.000 0.469 131 I N 2.248 122.814 120.570 -0.008 0.000 2.569 131 I HA 0.603 4.773 4.170 -0.000 0.000 0.296 131 I C -1.315 175.006 176.117 0.340 0.000 1.028 131 I CA -0.922 60.432 61.300 0.091 0.000 1.082 131 I CB 1.827 39.876 38.000 0.082 0.000 1.264 131 I HN 0.437 nan 8.210 nan 0.000 0.429 132 F N 2.798 122.735 119.950 -0.023 0.000 2.518 132 F HA 0.582 5.109 4.527 -0.000 0.000 0.323 132 F C 0.266 176.071 175.800 0.007 0.000 1.129 132 F CA -0.941 57.054 58.000 -0.008 0.000 0.920 132 F CB 2.130 41.123 39.000 -0.012 0.000 1.160 132 F HN 0.246 nan 8.300 nan 0.000 0.440 133 T N 1.933 116.578 114.554 0.151 0.000 2.909 133 T HA 0.754 5.104 4.350 -0.000 0.000 0.299 133 T C -1.038 173.689 174.700 0.044 0.000 1.073 133 T CA -0.382 61.773 62.100 0.091 0.000 0.999 133 T CB 1.317 70.230 68.868 0.076 0.000 1.098 133 T HN 0.625 nan 8.240 nan 0.000 0.477 134 T N 3.622 118.192 114.554 0.028 0.000 2.876 134 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 134 T C -2.925 171.770 174.700 -0.007 0.000 1.014 134 T CA -1.727 60.379 62.100 0.008 0.000 0.986 134 T CB 1.831 70.706 68.868 0.012 0.000 1.021 134 T HN 0.481 nan 8.240 nan 0.000 0.458 135 P HA 0.511 nan 4.420 nan 0.000 0.278 135 P C -0.302 177.013 177.300 0.025 0.000 1.258 135 P CA -0.469 62.625 63.100 -0.010 0.000 0.811 135 P CB 0.833 32.574 31.700 0.069 0.000 1.063 136 A N 1.406 124.250 122.820 0.041 0.000 2.529 136 A HA 0.294 4.614 4.320 -0.000 0.000 0.269 136 A C 0.386 178.099 177.584 0.216 0.000 1.509 136 A CA -0.163 51.950 52.037 0.126 0.000 0.857 136 A CB -0.690 18.389 19.000 0.133 0.000 1.531 136 A HN 0.614 nan 8.150 nan 0.000 0.541 137 N N -1.585 117.228 118.700 0.188 0.000 2.479 137 N HA 0.454 5.194 4.740 -0.000 0.000 0.285 137 N C 0.586 176.173 175.510 0.129 0.000 1.075 137 N CA 1.193 54.316 53.050 0.122 0.000 0.967 137 N CB 1.062 39.590 38.487 0.067 0.000 1.137 137 N HN 1.384 nan 8.380 nan 0.000 0.472 138 G N 1.256 110.063 108.800 0.011 0.000 2.176 138 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 138 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 138 G C -0.403 174.232 174.900 -0.442 0.000 0.986 138 G CA -0.120 44.860 45.100 -0.200 0.000 0.643 138 G HN 0.471 nan 8.290 nan 0.000 0.522 139 F N 0.036 119.987 119.950 0.002 0.000 2.591 139 F HA 0.727 5.253 4.527 -0.000 0.000 0.309 139 F C 0.252 176.053 175.800 0.000 0.000 1.098 139 F CA -0.332 57.672 58.000 0.006 0.000 0.937 139 F CB 2.365 41.371 39.000 0.010 0.000 1.250 139 F HN 0.067 nan 8.300 nan 0.000 0.447 140 T N 0.656 115.323 114.554 0.188 0.000 2.949 140 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 140 T C 1.099 175.852 174.700 0.087 0.000 1.034 140 T CA -0.362 61.791 62.100 0.087 0.000 1.018 140 T CB 1.510 70.396 68.868 0.031 0.000 1.135 140 T HN 0.577 nan 8.240 nan 0.000 0.532 141 V N 2.046 121.956 119.914 -0.007 0.000 2.469 141 V HA -0.075 4.045 4.120 -0.000 0.000 0.251 141 V C 2.317 178.512 176.094 0.168 0.000 1.064 141 V CA 2.325 64.620 62.300 -0.008 0.000 1.066 141 V CB -1.019 30.673 31.823 -0.218 0.000 0.667 141 V HN 0.912 nan 8.190 nan 0.000 0.461 142 K N 0.373 120.865 120.400 0.153 0.000 2.097 142 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 142 K C 1.874 178.681 176.600 0.345 0.000 1.049 142 K CA 1.991 58.547 56.287 0.448 0.000 0.933 142 K CB -0.396 32.279 32.500 0.292 0.000 0.717 142 K HN 0.570 nan 8.250 nan 0.000 0.442 143 D N 1.156 121.696 120.400 0.234 0.000 2.178 143 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 143 D C 1.942 178.361 176.300 0.197 0.000 0.980 143 D CA 0.677 54.807 54.000 0.217 0.000 0.842 143 D CB 0.009 40.978 40.800 0.281 0.000 0.948 143 D HN 0.250 nan 8.370 nan 0.000 0.472 144 L N -0.145 121.199 121.223 0.201 0.000 2.007 144 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 144 L C 2.404 179.387 176.870 0.189 0.000 1.073 144 L CA 1.129 56.054 54.840 0.141 0.000 0.744 144 L CB -0.496 41.641 42.059 0.130 0.000 0.898 144 L HN 0.037 nan 8.230 nan 0.000 0.435 145 Y N 1.236 121.630 120.300 0.156 0.000 2.298 145 Y HA -0.313 4.237 4.550 -0.000 0.000 0.287 145 Y C 2.328 178.243 175.900 0.026 0.000 1.164 145 Y CA 2.010 60.163 58.100 0.089 0.000 1.229 145 Y CB -0.093 38.401 38.460 0.056 0.000 0.977 145 Y HN 0.289 nan 8.280 nan 0.000 0.538 146 E N -0.668 119.548 120.200 0.026 0.000 2.042 146 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 146 E C 2.396 178.943 176.600 -0.088 0.000 0.974 146 E CA 1.028 57.377 56.400 -0.084 0.000 0.806 146 E CB -0.425 29.284 29.700 0.015 0.000 0.769 146 E HN 0.412 nan 8.360 nan 0.000 0.451 147 A N 0.741 123.541 122.820 -0.033 0.000 1.933 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 147 A C 2.168 179.675 177.584 -0.129 0.000 1.175 147 A CA 1.117 53.116 52.037 -0.063 0.000 0.628 147 A CB -0.696 18.278 19.000 -0.043 0.000 0.814 147 A HN 0.222 nan 8.150 nan 0.000 0.444 148 I N -0.378 120.119 120.570 -0.122 0.000 2.226 148 I HA -0.265 3.904 4.170 -0.000 0.000 0.245 148 I C 2.382 178.378 176.117 -0.202 0.000 1.100 148 I CA 1.109 62.303 61.300 -0.176 0.000 1.374 148 I CB -0.355 37.629 38.000 -0.027 0.000 1.057 148 I HN 0.323 nan 8.210 nan 0.000 0.413 149 L N 0.504 121.619 121.223 -0.181 0.000 2.012 149 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 149 L C 2.601 179.399 176.870 -0.119 0.000 1.073 149 L CA 1.549 56.297 54.840 -0.153 0.000 0.748 149 L CB -0.831 41.077 42.059 -0.252 0.000 0.891 149 L HN 0.369 nan 8.230 nan 0.000 0.431 150 E N 0.594 120.715 120.200 -0.132 0.000 2.501 150 E HA -0.235 4.115 4.350 -0.000 0.000 0.203 150 E C 1.858 178.374 176.600 -0.140 0.000 1.072 150 E CA 0.872 57.208 56.400 -0.107 0.000 0.885 150 E CB 0.158 29.807 29.700 -0.085 0.000 0.813 150 E HN 0.430 nan 8.360 nan 0.000 0.556 151 L N -0.533 120.545 121.223 -0.241 0.000 2.445 151 L HA 0.267 4.607 4.340 -0.000 0.000 0.207 151 L C 0.239 176.919 176.870 -0.317 0.000 1.053 151 L CA 0.431 55.044 54.840 -0.377 0.000 0.841 151 L CB 0.231 41.884 42.059 -0.677 0.000 1.074 151 L HN -0.093 nan 8.230 nan 0.000 0.479 152 F N 0.000 119.931 119.950 -0.032 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.984 58.000 -0.026 0.000 0.000 152 F CB 0.000 38.987 39.000 -0.021 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000