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 3p5t_1_P DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.089 176.117 -0.047 0.000 1.063 81 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 81 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 82 A N 5.049 127.827 122.820 -0.071 0.000 2.455 82 A HA 1.045 5.365 4.320 -0.000 0.000 0.300 82 A C -1.164 176.331 177.584 -0.149 0.000 1.040 82 A CA -0.597 51.378 52.037 -0.104 0.000 0.697 82 A CB 1.558 20.486 19.000 -0.120 0.000 1.265 82 A HN 1.840 nan 8.150 nan 0.000 0.407 83 L N 1.108 122.238 121.223 -0.156 0.000 2.388 83 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 83 L C -1.358 175.409 176.870 -0.172 0.000 0.998 83 L CA -0.730 54.017 54.840 -0.155 0.000 0.817 83 L CB 1.812 43.833 42.059 -0.064 0.000 1.338 83 L HN 0.671 nan 8.230 nan 0.000 0.414 84 Y N 2.499 122.790 120.300 -0.015 0.000 2.316 84 Y HA 0.465 5.014 4.550 -0.000 0.000 0.331 84 Y C 0.147 176.029 175.900 -0.031 0.000 1.083 84 Y CA -0.400 57.688 58.100 -0.019 0.000 1.206 84 Y CB 0.880 39.289 38.460 -0.084 0.000 1.195 84 Y HN 0.266 nan 8.280 nan 0.000 0.497 85 I N 3.770 124.441 120.570 0.168 0.000 2.382 85 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 85 I C 0.520 176.696 176.117 0.097 0.000 1.007 85 I CA -0.325 61.021 61.300 0.077 0.000 1.142 85 I CB 1.137 39.149 38.000 0.019 0.000 1.289 85 I HN 0.728 nan 8.210 nan 0.000 0.453 86 G N 2.998 111.829 108.800 0.051 0.000 3.013 86 G HA2 0.340 4.300 3.960 -0.000 0.000 0.278 86 G HA3 0.340 4.300 3.960 -0.000 0.000 0.278 86 G C -0.012 174.905 174.900 0.028 0.000 1.353 86 G CA -0.591 44.538 45.100 0.049 0.000 1.043 86 G HN 0.644 nan 8.290 nan 0.000 0.523 87 N N -2.052 116.666 118.700 0.031 0.000 2.780 87 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 87 N C -0.291 175.217 175.510 -0.003 0.000 1.102 87 N CA 0.494 53.549 53.050 0.008 0.000 0.697 87 N CB -1.492 36.987 38.487 -0.014 0.000 1.028 87 N HN 0.481 nan 8.380 nan 0.000 0.554 88 L N -0.248 120.988 121.223 0.020 0.000 2.375 88 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 88 L C 1.446 178.236 176.870 -0.134 0.000 1.058 88 L CA -0.582 54.239 54.840 -0.032 0.000 0.803 88 L CB 1.142 43.232 42.059 0.053 0.000 1.212 88 L HN 0.254 nan 8.230 nan 0.000 0.451 89 T N -3.216 111.112 114.554 -0.378 0.000 2.849 89 T HA 0.066 4.416 4.350 -0.000 0.000 0.284 89 T C 0.901 175.256 174.700 -0.576 0.000 1.004 89 T CA -0.650 60.974 62.100 -0.793 0.000 1.021 89 T CB 0.739 68.474 68.868 -1.888 0.000 1.013 89 T HN 0.787 nan 8.240 nan 0.000 0.527 90 W N 0.384 121.417 121.300 -0.444 0.000 3.204 90 W HA 0.193 4.853 4.660 0.000 0.000 0.249 90 W C -0.008 176.519 176.519 0.013 0.000 1.322 90 W CA -0.881 56.404 57.345 -0.101 0.000 1.593 90 W CB -0.984 28.510 29.460 0.057 0.000 1.122 90 W HN 0.907 nan 8.180 nan 0.000 0.710 91 W N 0.901 122.019 121.300 -0.303 0.000 2.653 91 W HA 0.485 5.144 4.660 -0.000 0.000 0.391 91 W C -0.625 175.675 176.519 -0.364 0.000 0.962 91 W CA -1.094 56.047 57.345 -0.341 0.000 1.900 91 W CB -0.865 28.240 29.460 -0.592 0.000 1.176 91 W HN -0.412 nan 8.180 nan 0.000 0.582 92 T N 2.720 117.056 114.554 -0.362 0.000 2.723 92 T HA 0.276 4.626 4.350 -0.000 0.000 0.297 92 T C 0.799 175.540 174.700 0.069 0.000 0.925 92 T CA 0.168 62.208 62.100 -0.101 0.000 1.030 92 T CB 0.719 69.580 68.868 -0.012 0.000 0.905 92 T HN 0.215 nan 8.240 nan 0.000 0.502 93 T N -0.037 114.581 114.554 0.108 0.000 2.824 93 T HA 0.223 4.573 4.350 -0.000 0.000 0.277 93 T C 1.187 176.017 174.700 0.217 0.000 0.975 93 T CA -0.825 61.310 62.100 0.059 0.000 0.966 93 T CB 0.768 69.673 68.868 0.061 0.000 1.054 93 T HN 0.490 nan 8.240 nan 0.000 0.533 94 D N -0.650 119.875 120.400 0.208 0.000 2.310 94 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 94 D C 1.449 177.849 176.300 0.167 0.000 0.965 94 D CA 0.860 55.062 54.000 0.335 0.000 0.879 94 D CB -0.278 40.695 40.800 0.288 0.000 0.921 94 D HN 0.788 nan 8.370 nan 0.000 0.510 95 E N 0.143 120.417 120.200 0.122 0.000 2.086 95 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 95 E C 1.328 177.976 176.600 0.080 0.000 0.975 95 E CA 0.747 57.198 56.400 0.085 0.000 0.813 95 E CB 0.175 29.920 29.700 0.076 0.000 0.768 95 E HN 0.175 nan 8.360 nan 0.000 0.457 96 D N 0.898 121.367 120.400 0.114 0.000 2.133 96 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 96 D C 1.788 178.127 176.300 0.064 0.000 0.997 96 D CA 0.749 54.811 54.000 0.103 0.000 0.840 96 D CB -0.183 40.729 40.800 0.186 0.000 0.947 96 D HN 0.087 nan 8.370 nan 0.000 0.452 97 L N 0.613 121.890 121.223 0.089 0.000 2.201 97 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 97 L C 2.093 178.944 176.870 -0.032 0.000 1.105 97 L CA 1.508 56.373 54.840 0.042 0.000 0.775 97 L CB -0.845 41.255 42.059 0.067 0.000 0.913 97 L HN 0.017 nan 8.230 nan 0.000 0.440 98 T N -1.691 112.835 114.554 -0.047 0.000 2.866 98 T HA -0.056 4.294 4.350 -0.000 0.000 0.250 98 T C 1.647 176.217 174.700 -0.217 0.000 1.033 98 T CA 0.674 62.663 62.100 -0.185 0.000 1.145 98 T CB 0.021 68.806 68.868 -0.139 0.000 0.866 98 T HN 0.291 nan 8.240 nan 0.000 0.434 99 E N 1.614 121.781 120.200 -0.056 0.000 2.086 99 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 99 E C 2.522 179.120 176.600 -0.003 0.000 1.012 99 E CA 1.265 57.672 56.400 0.013 0.000 0.812 99 E CB -0.291 29.428 29.700 0.032 0.000 0.743 99 E HN 0.467 nan 8.360 nan 0.000 0.453 100 A N 0.844 123.650 122.820 -0.024 0.000 1.883 100 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 100 A C 2.515 180.083 177.584 -0.026 0.000 1.186 100 A CA 1.549 53.574 52.037 -0.020 0.000 0.624 100 A CB -0.698 18.290 19.000 -0.020 0.000 0.822 100 A HN 0.147 nan 8.150 nan 0.000 0.444 101 V N -0.572 119.295 119.914 -0.077 0.000 2.515 101 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 101 V C 2.200 178.288 176.094 -0.011 0.000 1.058 101 V CA 2.167 64.422 62.300 -0.075 0.000 1.064 101 V CB -1.135 30.612 31.823 -0.127 0.000 0.675 101 V HN 0.740 nan 8.190 nan 0.000 0.461 102 H N 0.501 119.577 119.070 0.010 0.000 2.333 102 H HA -0.094 4.462 4.556 -0.000 0.000 0.302 102 H C 2.462 177.793 175.328 0.005 0.000 1.075 102 H CA 1.249 57.302 56.048 0.008 0.000 1.348 102 H CB -0.073 29.695 29.762 0.011 0.000 1.393 102 H HN 0.561 nan 8.280 nan 0.000 0.509 103 S N 0.795 116.573 115.700 0.129 0.000 2.520 103 S HA -0.121 4.349 4.470 -0.000 0.000 0.249 103 S C 1.529 176.157 174.600 0.046 0.000 0.983 103 S CA 0.876 59.117 58.200 0.067 0.000 0.958 103 S CB -0.360 62.864 63.200 0.041 0.000 0.750 103 S HN 0.350 nan 8.310 nan 0.000 0.527 104 L N 0.399 121.653 121.223 0.051 0.000 2.693 104 L HA 0.350 4.690 4.340 -0.000 0.000 0.235 104 L C 1.555 178.450 176.870 0.041 0.000 1.127 104 L CA 0.200 55.060 54.840 0.034 0.000 0.914 104 L CB -0.294 41.779 42.059 0.022 0.000 1.193 104 L HN 0.534 nan 8.230 nan 0.000 0.502 105 G N 1.143 109.980 108.800 0.061 0.000 2.221 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 105 G C 0.024 174.960 174.900 0.061 0.000 1.041 105 G CA 0.123 45.254 45.100 0.052 0.000 0.807 105 G HN 0.129 nan 8.290 nan 0.000 0.502 106 V N 0.625 120.595 119.914 0.094 0.000 2.407 106 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 106 V C 0.348 176.555 176.094 0.189 0.000 1.037 106 V CA -0.575 61.782 62.300 0.095 0.000 0.900 106 V CB 1.681 33.542 31.823 0.063 0.000 0.983 106 V HN 0.316 nan 8.190 nan 0.000 0.459 107 N N 3.797 122.572 118.700 0.125 0.000 2.622 107 N HA 0.224 4.964 4.740 -0.000 0.000 0.304 107 N C -0.865 174.697 175.510 0.087 0.000 1.844 107 N CA -0.214 52.905 53.050 0.115 0.000 0.886 107 N CB 0.696 39.187 38.487 0.006 0.000 1.366 107 N HN 0.899 nan 8.380 nan 0.000 0.491 108 D N -0.321 120.140 120.400 0.103 0.000 3.250 108 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 108 D C -0.355 175.979 176.300 0.056 0.000 1.342 108 D CA -0.211 53.829 54.000 0.066 0.000 0.807 108 D CB -0.726 40.096 40.800 0.037 0.000 1.449 108 D HN 0.054 nan 8.370 nan 0.000 0.610 109 I N 1.154 121.767 120.570 0.071 0.000 2.428 109 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 109 I C 1.477 177.610 176.117 0.026 0.000 1.019 109 I CA -0.646 60.672 61.300 0.030 0.000 1.351 109 I CB 1.783 39.788 38.000 0.008 0.000 1.412 109 I HN 0.109 nan 8.210 nan 0.000 0.513 110 L N 4.528 125.757 121.223 0.010 0.000 2.145 110 L HA 0.049 4.389 4.340 -0.000 0.000 0.201 110 L C 0.508 177.383 176.870 0.008 0.000 1.075 110 L CA 0.824 55.669 54.840 0.008 0.000 0.773 110 L CB -0.128 41.931 42.059 -0.000 0.000 0.936 110 L HN 0.712 nan 8.230 nan 0.000 0.451 111 E N -0.308 119.893 120.200 0.001 0.000 2.421 111 E HA 0.300 4.650 4.350 -0.000 0.000 0.278 111 E C -1.238 175.358 176.600 -0.006 0.000 1.141 111 E CA -0.677 55.726 56.400 0.006 0.000 0.880 111 E CB 1.001 30.707 29.700 0.010 0.000 1.381 111 E HN 0.035 nan 8.360 nan 0.000 0.436 112 I N 0.288 120.862 120.570 0.007 0.000 2.495 112 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 112 I C -0.529 175.591 176.117 0.006 0.000 1.045 112 I CA -0.924 60.362 61.300 -0.023 0.000 1.135 112 I CB 1.740 39.733 38.000 -0.012 0.000 1.241 112 I HN 0.342 nan 8.210 nan 0.000 0.469 113 K N 6.703 127.088 120.400 -0.025 0.000 2.285 113 K HA 0.456 4.776 4.320 -0.000 0.000 0.286 113 K C -0.793 175.784 176.600 -0.039 0.000 1.072 113 K CA -0.228 56.050 56.287 -0.015 0.000 0.913 113 K CB 0.209 32.670 32.500 -0.066 0.000 1.067 113 K HN 0.323 nan 8.250 nan 0.000 0.479 114 F N 2.744 122.676 119.950 -0.030 0.000 2.380 114 F HA 0.453 4.980 4.527 -0.000 0.000 0.325 114 F C 0.519 176.238 175.800 -0.134 0.000 1.136 114 F CA -0.560 57.438 58.000 -0.004 0.000 1.171 114 F CB 0.814 39.804 39.000 -0.016 0.000 1.230 114 F HN 0.522 nan 8.300 nan 0.000 0.554 115 F N 1.649 121.556 119.950 -0.072 0.000 2.361 115 F HA 0.346 4.873 4.527 -0.000 0.000 0.364 115 F C -0.110 175.571 175.800 -0.197 0.000 1.117 115 F CA -0.423 57.430 58.000 -0.245 0.000 1.071 115 F CB 0.722 39.282 39.000 -0.733 0.000 1.188 115 F HN 0.429 nan 8.300 nan 0.000 0.464 116 E N 1.297 121.500 120.200 0.005 0.000 2.281 116 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 116 E C -1.024 175.575 176.600 -0.003 0.000 0.933 116 E CA -1.332 55.067 56.400 -0.003 0.000 0.809 116 E CB 1.694 31.384 29.700 -0.018 0.000 1.242 116 E HN 0.596 nan 8.360 nan 0.000 0.418 117 N N 0.182 118.875 118.700 -0.011 0.000 2.455 117 N HA 0.114 4.854 4.740 -0.000 0.000 0.280 117 N C 0.490 175.988 175.510 -0.020 0.000 1.055 117 N CA -0.496 52.550 53.050 -0.007 0.000 0.961 117 N CB 1.207 39.687 38.487 -0.012 0.000 1.121 117 N HN 0.396 nan 8.380 nan 0.000 0.476 118 R N 2.792 123.284 120.500 -0.013 0.000 2.193 118 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 118 R C 1.447 177.734 176.300 -0.023 0.000 1.055 118 R CA 1.065 57.154 56.100 -0.019 0.000 0.995 118 R CB -0.214 30.078 30.300 -0.013 0.000 0.893 118 R HN 0.799 nan 8.270 nan 0.000 0.459 119 A N 0.117 122.923 122.820 -0.022 0.000 2.119 119 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 119 A C 1.368 178.930 177.584 -0.037 0.000 1.153 119 A CA 1.129 53.150 52.037 -0.026 0.000 0.692 119 A CB -0.049 18.936 19.000 -0.023 0.000 0.799 119 A HN 0.321 nan 8.150 nan 0.000 0.458 120 N N -3.207 115.465 118.700 -0.046 0.000 2.486 120 N HA 0.224 4.964 4.740 -0.000 0.000 0.242 120 N C 1.227 176.697 175.510 -0.067 0.000 1.083 120 N CA 1.456 54.467 53.050 -0.065 0.000 0.844 120 N CB 0.921 39.358 38.487 -0.084 0.000 1.527 120 N HN 0.469 nan 8.380 nan 0.000 0.462 121 G N 0.748 109.513 108.800 -0.058 0.000 2.284 121 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.230 121 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.230 121 G C 0.134 174.995 174.900 -0.065 0.000 1.021 121 G CA 0.368 45.434 45.100 -0.057 0.000 0.619 121 G HN 0.486 nan 8.290 nan 0.000 0.510 122 Q N 1.916 121.662 119.800 -0.089 0.000 2.310 122 Q HA 0.377 4.717 4.340 -0.000 0.000 0.315 122 Q C 1.022 177.000 176.000 -0.038 0.000 1.081 122 Q CA 0.680 56.422 55.803 -0.101 0.000 0.981 122 Q CB 0.285 28.905 28.738 -0.196 0.000 1.184 122 Q HN 0.911 nan 8.270 nan 0.000 0.389 123 S N 3.569 119.281 115.700 0.020 0.000 2.584 123 S HA 0.187 4.657 4.470 -0.000 0.000 0.273 123 S C 0.469 175.107 174.600 0.063 0.000 1.311 123 S CA -0.686 57.546 58.200 0.053 0.000 1.034 123 S CB 1.322 64.579 63.200 0.095 0.000 0.939 123 S HN 0.687 nan 8.310 nan 0.000 0.513 124 K N 1.343 121.737 120.400 -0.010 0.000 2.525 124 K HA 0.088 4.408 4.320 -0.000 0.000 0.192 124 K C 1.352 177.992 176.600 0.065 0.000 1.029 124 K CA 0.677 56.950 56.287 -0.024 0.000 1.029 124 K CB -0.644 31.731 32.500 -0.208 0.000 0.814 124 K HN 1.169 nan 8.250 nan 0.000 0.503 125 G N 2.008 110.865 108.800 0.095 0.000 2.143 125 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 125 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 125 G C -0.072 174.964 174.900 0.227 0.000 0.981 125 G CA 0.490 45.687 45.100 0.161 0.000 0.665 125 G HN 0.392 nan 8.290 nan 0.000 0.528 126 F N -1.747 118.261 119.950 0.097 0.000 2.626 126 F HA 0.917 5.444 4.527 -0.000 0.000 0.311 126 F C -0.284 175.543 175.800 0.044 0.000 1.088 126 F CA -1.336 56.664 58.000 0.000 0.000 0.949 126 F CB 1.165 40.082 39.000 -0.139 0.000 1.322 126 F HN 0.774 nan 8.300 nan 0.000 0.461 127 A N 2.041 124.947 122.820 0.143 0.000 2.515 127 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 127 A C -2.337 175.420 177.584 0.288 0.000 1.094 127 A CA -0.854 51.189 52.037 0.010 0.000 0.718 127 A CB 1.860 20.463 19.000 -0.661 0.000 1.307 127 A HN 1.077 nan 8.150 nan 0.000 0.408 128 L N 1.614 123.026 121.223 0.317 0.000 2.313 128 L HA 0.733 5.073 4.340 -0.000 0.000 0.283 128 L C -1.031 175.850 176.870 0.019 0.000 1.013 128 L CA -0.383 54.587 54.840 0.217 0.000 0.816 128 L CB 1.357 43.618 42.059 0.336 0.000 1.236 128 L HN 0.437 nan 8.230 nan 0.000 0.419 129 V N 4.019 123.909 119.914 -0.041 0.000 2.604 129 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 129 V C 0.472 176.533 176.094 -0.055 0.000 1.043 129 V CA -0.508 61.761 62.300 -0.052 0.000 0.888 129 V CB 1.673 33.462 31.823 -0.056 0.000 0.995 129 V HN 0.908 nan 8.190 nan 0.000 0.429 130 G N 2.470 111.247 108.800 -0.039 0.000 2.335 130 G HA2 0.592 4.552 3.960 -0.000 0.000 0.316 130 G HA3 0.592 4.552 3.960 -0.000 0.000 0.316 130 G C -1.125 173.761 174.900 -0.022 0.000 1.129 130 G CA -0.341 44.740 45.100 -0.032 0.000 0.899 130 G HN 0.519 nan 8.290 nan 0.000 0.448 131 V N 1.621 121.522 119.914 -0.022 0.000 2.864 131 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 131 V C 1.167 177.258 176.094 -0.006 0.000 1.073 131 V CA 0.088 62.381 62.300 -0.011 0.000 0.956 131 V CB 2.297 34.111 31.823 -0.015 0.000 1.023 131 V HN 0.836 nan 8.190 nan 0.000 0.435 132 G N 1.949 110.751 108.800 0.003 0.000 3.088 132 G HA2 0.366 4.325 3.960 -0.000 0.000 0.212 132 G HA3 0.366 4.325 3.960 -0.000 0.000 0.212 132 G C 0.163 175.065 174.900 0.002 0.000 1.173 132 G CA 0.752 45.854 45.100 0.005 0.000 0.779 132 G HN 1.021 nan 8.290 nan 0.000 0.540 133 S N -3.517 112.183 115.700 -0.000 0.000 2.606 133 S HA 0.471 4.941 4.470 -0.000 0.000 0.290 133 S C 0.175 174.773 174.600 -0.003 0.000 1.103 133 S CA 0.283 58.483 58.200 -0.001 0.000 0.870 133 S CB 1.035 64.237 63.200 0.003 0.000 1.077 133 S HN 0.351 nan 8.310 nan 0.000 0.448 134 E N 0.759 120.956 120.200 -0.005 0.000 2.472 134 E HA 0.260 4.610 4.350 -0.000 0.000 0.200 134 E C 1.759 178.356 176.600 -0.004 0.000 1.046 134 E CA 1.544 57.940 56.400 -0.007 0.000 0.871 134 E CB -0.776 28.920 29.700 -0.007 0.000 0.806 134 E HN 1.184 nan 8.360 nan 0.000 0.533 135 A N 0.716 123.535 122.820 -0.001 0.000 1.930 135 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 135 A C 2.584 180.170 177.584 0.003 0.000 1.176 135 A CA 1.749 53.786 52.037 0.001 0.000 0.632 135 A CB -0.049 18.952 19.000 0.002 0.000 0.819 135 A HN 0.476 nan 8.150 nan 0.000 0.445 136 S N -0.303 115.400 115.700 0.004 0.000 2.470 136 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 136 S C 2.057 176.657 174.600 0.000 0.000 1.006 136 S CA 0.964 59.168 58.200 0.007 0.000 0.934 136 S CB -0.155 63.053 63.200 0.013 0.000 0.778 136 S HN 0.622 nan 8.310 nan 0.000 0.517 137 S N 2.355 118.052 115.700 -0.005 0.000 2.345 137 S HA -0.117 4.353 4.470 -0.000 0.000 0.219 137 S C 2.290 176.885 174.600 -0.009 0.000 1.031 137 S CA 1.758 59.952 58.200 -0.011 0.000 0.984 137 S CB -0.746 62.445 63.200 -0.015 0.000 0.874 137 S HN 0.582 nan 8.310 nan 0.000 0.451 138 K N 1.451 121.847 120.400 -0.006 0.000 2.089 138 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 138 K C 2.287 178.885 176.600 -0.004 0.000 1.048 138 K CA 2.157 58.440 56.287 -0.005 0.000 0.926 138 K CB -1.661 30.837 32.500 -0.004 0.000 0.714 138 K HN 0.434 nan 8.250 nan 0.000 0.448 139 K N -0.023 120.376 120.400 -0.001 0.000 1.991 139 K HA 0.014 4.334 4.320 -0.000 0.000 0.212 139 K C 2.401 179.001 176.600 -0.001 0.000 1.049 139 K CA 1.507 57.795 56.287 0.001 0.000 0.932 139 K CB -0.799 31.705 32.500 0.006 0.000 0.717 139 K HN 0.525 nan 8.250 nan 0.000 0.441 140 L N 0.045 121.266 121.223 -0.003 0.000 2.042 140 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 140 L C 2.802 179.668 176.870 -0.006 0.000 1.076 140 L CA 1.463 56.299 54.840 -0.006 0.000 0.749 140 L CB -0.437 41.616 42.059 -0.010 0.000 0.893 140 L HN 0.344 nan 8.230 nan 0.000 0.432 141 M N -0.341 119.255 119.600 -0.007 0.000 2.106 141 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 141 M C 1.871 178.167 176.300 -0.006 0.000 1.068 141 M CA 2.025 57.320 55.300 -0.007 0.000 1.100 141 M CB -0.925 31.670 32.600 -0.008 0.000 1.351 141 M HN 0.286 nan 8.290 nan 0.000 0.404 142 D N -0.660 119.737 120.400 -0.005 0.000 2.338 142 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 142 D C 2.206 178.503 176.300 -0.004 0.000 0.967 142 D CA 0.257 54.255 54.000 -0.004 0.000 0.896 142 D CB 0.132 40.930 40.800 -0.004 0.000 1.028 142 D HN 0.330 nan 8.370 nan 0.000 0.493 143 L N -0.109 121.112 121.223 -0.003 0.000 2.127 143 L HA 0.109 4.449 4.340 -0.000 0.000 0.203 143 L C 2.404 179.272 176.870 -0.004 0.000 1.080 143 L CA 0.587 55.426 54.840 -0.002 0.000 0.768 143 L CB -0.249 41.811 42.059 0.001 0.000 0.924 143 L HN 0.157 nan 8.230 nan 0.000 0.444 144 L N 0.955 122.176 121.223 -0.005 0.000 2.093 144 L HA -0.037 4.302 4.340 -0.000 0.000 0.208 144 L C -0.596 176.270 176.870 -0.007 0.000 1.085 144 L CA 1.806 56.642 54.840 -0.007 0.000 0.755 144 L CB -1.282 40.772 42.059 -0.008 0.000 0.904 144 L HN 0.056 nan 8.230 nan 0.000 0.435 145 P HA -0.136 nan 4.420 nan 0.000 0.228 145 P C 1.073 178.368 177.300 -0.008 0.000 1.151 145 P CA 1.311 64.406 63.100 -0.008 0.000 0.770 145 P CB -0.021 31.674 31.700 -0.009 0.000 0.786 146 K N -1.200 119.196 120.400 -0.007 0.000 2.296 146 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 146 K C 0.678 177.274 176.600 -0.008 0.000 1.048 146 K CA 0.322 56.605 56.287 -0.006 0.000 0.966 146 K CB 0.217 32.714 32.500 -0.005 0.000 0.754 146 K HN -0.023 nan 8.250 nan 0.000 0.466 147 R N 1.747 122.241 120.500 -0.010 0.000 2.368 147 R HA 0.122 4.462 4.340 -0.000 0.000 0.302 147 R C -0.458 175.832 176.300 -0.017 0.000 1.002 147 R CA -0.856 55.236 56.100 -0.013 0.000 0.929 147 R CB 0.886 31.177 30.300 -0.015 0.000 1.073 147 R HN 0.309 nan 8.270 nan 0.000 0.464 148 E N 1.512 121.700 120.200 -0.020 0.000 2.343 148 E HA 0.229 4.579 4.350 -0.000 0.000 0.269 148 E C 0.221 176.794 176.600 -0.046 0.000 1.047 148 E CA -0.380 56.006 56.400 -0.023 0.000 0.874 148 E CB 0.563 30.254 29.700 -0.015 0.000 1.033 148 E HN 0.445 nan 8.360 nan 0.000 0.409 149 L N 0.763 121.958 121.223 -0.048 0.000 2.435 149 L HA 0.163 4.503 4.340 -0.000 0.000 0.195 149 L C 0.756 177.490 176.870 -0.227 0.000 1.072 149 L CA 0.151 54.932 54.840 -0.099 0.000 0.833 149 L CB 0.225 42.273 42.059 -0.019 0.000 1.081 149 L HN 0.654 nan 8.230 nan 0.000 0.485 150 H N -0.429 118.616 119.070 -0.042 0.000 2.624 150 H HA 0.251 4.807 4.556 -0.000 0.000 0.233 150 H C 0.433 175.787 175.328 0.044 0.000 1.376 150 H CA 0.623 56.688 56.048 0.028 0.000 1.137 150 H CB 0.832 30.615 29.762 0.035 0.000 1.867 150 H HN 0.413 nan 8.280 nan 0.000 0.547 151 G N 1.474 110.319 108.800 0.075 0.000 2.143 151 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 151 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 151 G C 0.065 174.984 174.900 0.033 0.000 0.981 151 G CA -0.147 44.990 45.100 0.062 0.000 0.665 151 G HN 0.462 nan 8.290 nan 0.000 0.528 152 Q N -0.647 119.159 119.800 0.009 0.000 2.315 152 Q HA 0.416 4.756 4.340 -0.000 0.000 0.273 152 Q C -1.187 174.804 176.000 -0.016 0.000 1.053 152 Q CA -0.787 55.008 55.803 -0.012 0.000 0.817 152 Q CB 1.235 29.945 28.738 -0.047 0.000 1.326 152 Q HN 0.248 nan 8.270 nan 0.000 0.423 153 N N 3.819 122.512 118.700 -0.013 0.000 2.426 153 N HA 0.304 5.044 4.740 -0.000 0.000 0.257 153 N C -2.527 172.976 175.510 -0.013 0.000 1.002 153 N CA -1.193 51.849 53.050 -0.012 0.000 0.942 153 N CB 0.943 39.425 38.487 -0.010 0.000 1.112 153 N HN 0.204 nan 8.380 nan 0.000 0.499 154 P HA -0.003 nan 4.420 nan 0.000 0.269 154 P C -0.648 176.647 177.300 -0.009 0.000 1.209 154 P CA -0.116 62.980 63.100 -0.006 0.000 0.776 154 P CB 0.764 32.464 31.700 -0.002 0.000 0.876 155 V N 3.382 123.290 119.914 -0.011 0.000 2.394 155 V HA 0.204 4.324 4.120 -0.000 0.000 0.282 155 V C 0.389 176.479 176.094 -0.007 0.000 1.031 155 V CA -0.585 61.705 62.300 -0.017 0.000 0.881 155 V CB 1.812 33.614 31.823 -0.036 0.000 0.982 155 V HN 0.239 nan 8.190 nan 0.000 0.451 156 V N 4.729 124.641 119.914 -0.003 0.000 2.293 156 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 156 V C 0.343 176.443 176.094 0.010 0.000 1.021 156 V CA -0.372 61.933 62.300 0.009 0.000 0.815 156 V CB 1.411 33.235 31.823 0.002 0.000 1.025 156 V HN 1.036 nan 8.190 nan 0.000 0.448 157 T N 4.105 118.679 114.554 0.034 0.000 2.895 157 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 157 T C -2.832 171.897 174.700 0.047 0.000 1.014 157 T CA -2.292 59.831 62.100 0.038 0.000 1.037 157 T CB 2.279 71.172 68.868 0.041 0.000 1.006 157 T HN 0.411 nan 8.240 nan 0.000 0.468 158 P HA 0.426 nan 4.420 nan 0.000 0.292 158 P C 0.274 177.559 177.300 -0.026 0.000 1.283 158 P CA -0.400 62.688 63.100 -0.020 0.000 0.835 158 P CB 0.670 32.359 31.700 -0.019 0.000 1.017 159 S N 0.000 115.628 115.700 -0.119 0.000 2.498 159 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 159 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 159 S CB 0.000 63.061 63.200 -0.232 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517