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 1qoh_1_K DATA FIRST_RESID 101 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 101 A HA 0.000 nan 4.320 nan 0.000 0.000 101 A C 0.000 177.529 177.584 -0.091 0.000 0.000 101 A CA 0.000 52.002 52.037 -0.059 0.000 0.000 101 A CB 0.000 18.974 19.000 -0.044 0.000 0.000 104 c N 1.068 119.552 118.600 -0.193 0.000 2.432 104 c HA 0.467 5.037 4.570 -0.000 0.000 0.277 104 c C 1.241 175.240 174.090 -0.152 0.000 1.249 104 c CA 0.909 57.133 56.329 -0.174 0.000 1.725 104 c CB -0.644 41.681 42.510 -0.308 0.000 2.028 104 c HN 0.682 nan 8.230 nan 0.000 0.477 105 A N -0.709 121.956 122.820 -0.257 0.000 2.594 105 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 105 A C -0.997 176.466 177.584 -0.203 0.000 1.071 105 A CA -0.454 51.477 52.037 -0.176 0.000 0.685 105 A CB 1.147 20.073 19.000 -0.123 0.000 1.285 105 A HN 0.322 nan 8.150 nan 0.000 0.405 106 K N 0.709 121.028 120.400 -0.136 0.000 2.553 106 K HA 0.615 4.935 4.320 -0.000 0.000 0.250 106 K C -0.302 176.243 176.600 -0.091 0.000 0.953 106 K CA 0.286 56.496 56.287 -0.130 0.000 0.800 106 K CB 1.893 34.328 32.500 -0.108 0.000 1.243 106 K HN 2.105 nan 8.250 nan 0.000 0.435 107 G N 2.297 111.043 108.800 -0.090 0.000 2.345 107 G HA2 0.088 4.048 3.960 -0.000 0.000 0.285 107 G HA3 0.088 4.048 3.960 -0.000 0.000 0.285 107 G C -1.722 173.147 174.900 -0.052 0.000 1.297 107 G CA -0.931 44.134 45.100 -0.059 0.000 0.875 107 G HN 0.326 nan 8.290 nan 0.000 0.506 108 K N -0.020 120.362 120.400 -0.030 0.000 2.202 108 K HA 0.464 4.784 4.320 -0.000 0.000 0.264 108 K C 0.294 176.880 176.600 -0.024 0.000 1.010 108 K CA -0.453 55.826 56.287 -0.013 0.000 0.940 108 K CB 1.218 33.721 32.500 0.004 0.000 0.983 108 K HN 0.437 nan 8.250 nan 0.000 0.475 109 I N 2.248 122.815 120.570 -0.005 0.000 2.379 109 I HA -0.040 4.130 4.170 -0.000 0.000 0.290 109 I C 1.837 177.948 176.117 -0.009 0.000 1.063 109 I CA 0.177 61.465 61.300 -0.020 0.000 1.351 109 I CB 0.571 38.590 38.000 0.032 0.000 1.410 109 I HN 0.677 nan 8.210 nan 0.000 0.505 110 E N 6.549 126.711 120.200 -0.064 0.000 2.072 110 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 110 E C -0.312 176.355 176.600 0.111 0.000 0.985 110 E CA 1.142 57.537 56.400 -0.008 0.000 0.801 110 E CB 0.391 30.054 29.700 -0.061 0.000 0.750 110 E HN 0.545 nan 8.360 nan 0.000 0.452 111 F N -1.682 118.285 119.950 0.028 0.000 2.741 111 F HA 0.478 5.005 4.527 -0.000 0.000 0.311 111 F C -1.207 174.598 175.800 0.008 0.000 1.149 111 F CA -1.132 56.882 58.000 0.024 0.000 0.930 111 F CB 0.813 39.819 39.000 0.010 0.000 1.312 111 F HN -0.169 nan 8.300 nan 0.000 0.450 112 S N 1.028 116.950 115.700 0.371 0.000 2.634 112 S HA 0.826 5.296 4.470 -0.000 0.000 0.296 112 S C -1.504 173.154 174.600 0.097 0.000 1.104 112 S CA -0.899 57.359 58.200 0.096 0.000 0.920 112 S CB 2.394 65.627 63.200 0.054 0.000 1.111 112 S HN 1.057 nan 8.310 nan 0.000 0.493 113 K N 0.733 120.977 120.400 -0.259 0.000 2.553 113 K HA 0.337 4.657 4.320 -0.000 0.000 0.250 113 K C -2.258 174.197 176.600 -0.241 0.000 0.953 113 K CA -0.630 55.590 56.287 -0.112 0.000 0.800 113 K CB 1.627 34.159 32.500 0.054 0.000 1.243 113 K HN 0.764 nan 8.250 nan 0.000 0.435 114 Y N 4.616 124.882 120.300 -0.057 0.000 2.350 114 Y HA 0.321 4.871 4.550 -0.000 0.000 0.340 114 Y C -0.502 175.452 175.900 0.090 0.000 1.006 114 Y CA -0.279 57.909 58.100 0.145 0.000 1.166 114 Y CB 0.642 39.273 38.460 0.286 0.000 1.168 114 Y HN 0.553 nan 8.280 nan 0.000 0.502 115 N N 4.631 123.224 118.700 -0.178 0.000 2.495 115 N HA 0.038 4.778 4.740 -0.000 0.000 0.280 115 N C 0.846 176.330 175.510 -0.042 0.000 1.168 115 N CA -0.311 52.696 53.050 -0.072 0.000 0.978 115 N CB 1.134 39.556 38.487 -0.107 0.000 1.191 115 N HN 0.871 nan 8.380 nan 0.000 0.497 116 E N 0.445 120.665 120.200 0.034 0.000 2.118 116 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 116 E C 0.047 176.664 176.600 0.029 0.000 0.992 116 E CA 1.418 57.861 56.400 0.072 0.000 0.804 116 E CB 0.055 29.781 29.700 0.043 0.000 0.741 116 E HN 0.586 nan 8.360 nan 0.000 0.458 117 D N -0.433 119.943 120.400 -0.040 0.000 2.352 117 D HA -0.105 4.535 4.640 -0.000 0.000 0.232 117 D C -0.016 176.253 176.300 -0.053 0.000 1.055 117 D CA 0.251 54.222 54.000 -0.048 0.000 0.891 117 D CB -0.163 40.581 40.800 -0.092 0.000 0.897 117 D HN 0.141 nan 8.370 nan 0.000 0.529 118 N N -0.751 117.881 118.700 -0.113 0.000 2.850 118 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 118 N C -0.337 175.063 175.510 -0.183 0.000 1.060 118 N CA 1.345 54.279 53.050 -0.192 0.000 0.825 118 N CB -2.188 36.317 38.487 0.030 0.000 1.132 118 N HN 0.632 nan 8.380 nan 0.000 0.564 119 T N -2.421 112.048 114.554 -0.142 0.000 2.881 119 T HA 0.652 5.002 4.350 -0.000 0.000 0.278 119 T C -0.167 174.551 174.700 0.029 0.000 0.982 119 T CA -0.629 61.486 62.100 0.025 0.000 0.989 119 T CB 1.824 70.737 68.868 0.075 0.000 1.058 119 T HN 0.111 nan 8.240 nan 0.000 0.529 120 F N 0.465 120.427 119.950 0.020 0.000 2.507 120 F HA 0.575 5.102 4.527 -0.000 0.000 0.325 120 F C -0.266 175.659 175.800 0.209 0.000 1.116 120 F CA -0.474 57.565 58.000 0.064 0.000 0.930 120 F CB 2.158 41.199 39.000 0.069 0.000 1.146 120 F HN 0.732 nan 8.300 nan 0.000 0.447 121 T N 5.359 119.777 114.554 -0.226 0.000 2.856 121 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 121 T C -1.010 173.612 174.700 -0.131 0.000 1.008 121 T CA -0.583 61.522 62.100 0.009 0.000 0.997 121 T CB 1.505 70.421 68.868 0.080 0.000 0.992 121 T HN 0.538 nan 8.240 nan 0.000 0.454 122 V N 0.445 120.374 119.914 0.026 0.000 2.876 122 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 122 V C -0.817 175.146 176.094 -0.219 0.000 1.085 122 V CA -1.188 61.058 62.300 -0.090 0.000 0.945 122 V CB 2.045 33.903 31.823 0.058 0.000 1.017 122 V HN 0.797 nan 8.190 nan 0.000 0.428 123 K N 2.440 122.549 120.400 -0.485 0.000 2.307 123 K HA 0.799 5.119 4.320 -0.000 0.000 0.263 123 K C -1.697 174.754 176.600 -0.248 0.000 0.973 123 K CA -0.544 55.458 56.287 -0.475 0.000 0.846 123 K CB 1.879 33.818 32.500 -0.936 0.000 1.100 123 K HN 0.767 nan 8.250 nan 0.000 0.438 124 V N 2.792 122.646 119.914 -0.101 0.000 2.577 124 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 124 V C -0.145 175.937 176.094 -0.020 0.000 1.042 124 V CA -0.889 61.370 62.300 -0.068 0.000 0.872 124 V CB 1.622 33.384 31.823 -0.101 0.000 0.998 124 V HN 0.979 nan 8.190 nan 0.000 0.423 125 S N 3.384 119.063 115.700 -0.035 0.000 3.614 125 S HA -0.190 4.280 4.470 -0.000 0.000 0.360 125 S C 1.470 176.062 174.600 -0.013 0.000 1.023 125 S CA 1.467 59.656 58.200 -0.018 0.000 1.114 125 S CB -1.302 61.891 63.200 -0.012 0.000 0.907 125 S HN 2.388 nan 8.310 nan 0.000 0.470 126 G N -0.106 108.677 108.800 -0.029 0.000 2.189 126 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 126 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 126 G C -0.013 174.855 174.900 -0.054 0.000 0.975 126 G CA 0.817 45.899 45.100 -0.030 0.000 0.644 126 G HN 0.749 nan 8.290 nan 0.000 0.537 127 R N 0.357 120.817 120.500 -0.066 0.000 2.664 127 R HA 0.572 4.912 4.340 -0.000 0.000 0.286 127 R C -0.447 175.681 176.300 -0.287 0.000 0.967 127 R CA -0.716 55.280 56.100 -0.174 0.000 0.933 127 R CB 1.425 31.620 30.300 -0.174 0.000 1.146 127 R HN 0.374 nan 8.270 nan 0.000 0.468 128 E N 1.788 121.747 120.200 -0.402 0.000 2.204 128 E HA 0.317 4.667 4.350 -0.000 0.000 0.276 128 E C -1.214 175.073 176.600 -0.521 0.000 0.974 128 E CA -0.460 55.753 56.400 -0.312 0.000 0.815 128 E CB 1.444 31.075 29.700 -0.115 0.000 1.119 128 E HN 0.367 nan 8.360 nan 0.000 0.393 129 Y N 1.360 121.687 120.300 0.044 0.000 2.524 129 Y HA 0.407 4.957 4.550 0.000 0.000 0.347 129 Y C -0.559 175.554 175.900 0.355 0.000 1.005 129 Y CA -1.100 57.079 58.100 0.132 0.000 1.025 129 Y CB 1.357 39.780 38.460 -0.062 0.000 1.275 129 Y HN 0.519 nan 8.280 nan 0.000 0.460 130 W N 0.440 122.004 121.300 0.440 0.000 2.882 130 W HA 0.829 5.489 4.660 0.000 0.000 0.345 130 W C -1.591 174.921 176.519 -0.013 0.000 1.125 130 W CA -1.184 56.306 57.345 0.241 0.000 1.167 130 W CB 1.556 31.069 29.460 0.088 0.000 1.431 130 W HN 0.572 nan 8.180 nan 0.000 0.543 131 T N 0.836 115.369 114.554 -0.035 0.000 2.916 131 T HA 0.242 4.592 4.350 -0.000 0.000 0.305 131 T C -0.107 174.624 174.700 0.052 0.000 1.119 131 T CA -0.491 61.345 62.100 -0.439 0.000 1.008 131 T CB 1.020 69.291 68.868 -0.995 0.000 1.129 131 T HN 0.502 nan 8.240 nan 0.000 0.480 132 N N 1.732 120.456 118.700 0.039 0.000 2.214 132 N HA 0.162 4.902 4.740 -0.000 0.000 0.214 132 N C -0.131 175.416 175.510 0.061 0.000 1.132 132 N CA -0.479 52.652 53.050 0.135 0.000 0.856 132 N CB 0.264 38.877 38.487 0.209 0.000 1.020 132 N HN 0.193 nan 8.380 nan 0.000 0.509 133 R N 0.744 121.221 120.500 -0.038 0.000 2.242 133 R HA 0.049 4.389 4.340 -0.000 0.000 0.334 133 R C 0.324 176.602 176.300 -0.038 0.000 1.071 133 R CA -0.531 55.550 56.100 -0.030 0.000 0.922 133 R CB -0.135 30.101 30.300 -0.108 0.000 1.023 133 R HN 0.392 nan 8.270 nan 0.000 0.458 134 W N 5.391 126.683 121.300 -0.012 0.000 2.338 134 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 134 W C 0.712 177.212 176.519 -0.032 0.000 1.212 134 W CA 1.535 58.875 57.345 -0.009 0.000 1.264 134 W CB -0.074 29.393 29.460 0.013 0.000 1.142 134 W HN 0.578 nan 8.180 nan 0.000 0.512 135 N N 0.569 118.801 118.700 -0.779 0.000 2.272 135 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 135 N C 1.751 176.824 175.510 -0.728 0.000 1.014 135 N CA 1.959 54.376 53.050 -1.054 0.000 0.870 135 N CB -0.806 37.444 38.487 -0.394 0.000 0.975 135 N HN 0.261 nan 8.380 nan 0.000 0.433 136 L N 0.475 121.416 121.223 -0.469 0.000 2.156 136 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 136 L C 2.226 178.871 176.870 -0.374 0.000 1.095 136 L CA 0.885 55.561 54.840 -0.273 0.000 0.770 136 L CB -0.347 41.644 42.059 -0.114 0.000 0.914 136 L HN 0.276 nan 8.230 nan 0.000 0.439 137 Q N 0.284 119.714 119.800 -0.617 0.000 1.998 137 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 137 Q C -0.477 175.164 176.000 -0.598 0.000 1.002 137 Q CA 2.308 57.584 55.803 -0.878 0.000 0.858 137 Q CB -1.225 27.088 28.738 -0.709 0.000 0.932 137 Q HN 0.427 nan 8.270 nan 0.000 0.416 138 P HA -0.160 nan 4.420 nan 0.000 0.218 138 P C 1.288 178.469 177.300 -0.199 0.000 1.149 138 P CA 1.286 64.241 63.100 -0.242 0.000 0.817 138 P CB -0.083 31.502 31.700 -0.191 0.000 0.785 139 L N -0.900 120.182 121.223 -0.236 0.000 1.994 139 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 139 L C 2.900 179.738 176.870 -0.053 0.000 1.071 139 L CA 1.334 56.042 54.840 -0.219 0.000 0.745 139 L CB -1.154 40.766 42.059 -0.231 0.000 0.892 139 L HN -0.114 nan 8.230 nan 0.000 0.431 140 L N -0.506 120.764 121.223 0.079 0.000 2.083 140 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 140 L C 2.741 179.736 176.870 0.210 0.000 1.083 140 L CA 1.301 56.294 54.840 0.255 0.000 0.752 140 L CB -0.499 41.754 42.059 0.324 0.000 0.899 140 L HN 0.410 nan 8.230 nan 0.000 0.433 141 Q N -0.379 119.485 119.800 0.106 0.000 2.119 141 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 141 Q C 2.268 178.324 176.000 0.093 0.000 0.972 141 Q CA 1.732 57.627 55.803 0.153 0.000 0.847 141 Q CB 0.145 28.957 28.738 0.123 0.000 0.903 141 Q HN 0.434 nan 8.270 nan 0.000 0.433 142 S N 0.599 116.315 115.700 0.027 0.000 2.355 142 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 142 S C 2.019 176.638 174.600 0.031 0.000 1.031 142 S CA 0.965 59.166 58.200 0.002 0.000 0.993 142 S CB -0.372 62.789 63.200 -0.065 0.000 0.859 142 S HN 0.577 nan 8.310 nan 0.000 0.453 143 A N 1.407 124.263 122.820 0.061 0.000 1.940 143 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 143 A C 2.127 179.784 177.584 0.121 0.000 1.176 143 A CA 1.951 54.068 52.037 0.134 0.000 0.631 143 A CB -0.734 18.468 19.000 0.336 0.000 0.814 143 A HN 0.608 nan 8.150 nan 0.000 0.446 144 Q N -1.086 118.792 119.800 0.130 0.000 2.079 144 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 144 Q C 1.982 178.035 176.000 0.089 0.000 0.974 144 Q CA 1.513 57.385 55.803 0.115 0.000 0.840 144 Q CB -0.243 28.585 28.738 0.149 0.000 0.898 144 Q HN 0.477 nan 8.270 nan 0.000 0.430 145 L N 1.055 122.328 121.223 0.083 0.000 2.083 145 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 145 L C 2.265 179.164 176.870 0.047 0.000 1.083 145 L CA 2.601 57.479 54.840 0.063 0.000 0.752 145 L CB -0.948 41.145 42.059 0.055 0.000 0.899 145 L HN 0.518 nan 8.230 nan 0.000 0.433 146 T N -4.061 110.518 114.554 0.043 0.000 3.081 146 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 146 T C 1.336 176.058 174.700 0.037 0.000 1.100 146 T CA 0.338 62.457 62.100 0.033 0.000 1.038 146 T CB -0.319 68.562 68.868 0.022 0.000 0.962 146 T HN 0.634 nan 8.240 nan 0.000 0.516 147 G N 1.993 110.821 108.800 0.048 0.000 2.198 147 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 147 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 147 G C 0.008 174.934 174.900 0.044 0.000 1.042 147 G CA 0.200 45.326 45.100 0.043 0.000 0.791 147 G HN 0.585 nan 8.290 nan 0.000 0.502 148 M N 0.132 119.770 119.600 0.063 0.000 2.198 148 M HA 0.309 4.789 4.480 -0.000 0.000 0.315 148 M C 0.795 177.129 176.300 0.056 0.000 1.134 148 M CA 0.534 55.878 55.300 0.074 0.000 1.171 148 M CB 0.395 33.076 32.600 0.135 0.000 1.413 148 M HN 0.110 nan 8.290 nan 0.000 0.467 149 T N 2.171 116.747 114.554 0.037 0.000 2.767 149 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 149 T C -0.438 174.242 174.700 -0.033 0.000 0.963 149 T CA -0.736 61.361 62.100 -0.006 0.000 1.019 149 T CB 0.552 69.410 68.868 -0.016 0.000 0.923 149 T HN 0.528 nan 8.240 nan 0.000 0.468 150 V N 1.591 121.448 119.914 -0.094 0.000 2.715 150 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 150 V C -0.290 175.646 176.094 -0.263 0.000 1.054 150 V CA -0.707 61.461 62.300 -0.221 0.000 0.928 150 V CB 2.098 33.761 31.823 -0.267 0.000 1.007 150 V HN 0.749 nan 8.190 nan 0.000 0.437 151 T N 6.262 120.616 114.554 -0.334 0.000 2.791 151 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 151 T C -0.293 174.159 174.700 -0.413 0.000 0.999 151 T CA -0.221 61.693 62.100 -0.311 0.000 0.952 151 T CB 0.768 69.501 68.868 -0.226 0.000 0.938 151 T HN 0.597 nan 8.240 nan 0.000 0.444 152 I N 4.516 124.778 120.570 -0.512 0.000 2.396 152 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 152 I C 0.222 176.034 176.117 -0.509 0.000 1.056 152 I CA -0.569 60.300 61.300 -0.718 0.000 1.365 152 I CB 0.282 37.584 38.000 -1.164 0.000 1.407 152 I HN 0.598 nan 8.210 nan 0.000 0.509 153 I N 5.507 125.865 120.570 -0.353 0.000 2.389 153 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 153 I C 0.229 176.266 176.117 -0.134 0.000 0.999 153 I CA -0.062 61.113 61.300 -0.208 0.000 1.129 153 I CB 1.731 39.647 38.000 -0.141 0.000 1.288 153 I HN 0.593 nan 8.210 nan 0.000 0.444 154 S N 3.651 119.278 115.700 -0.122 0.000 2.636 154 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 154 S C 0.065 174.640 174.600 -0.042 0.000 1.159 154 S CA -0.686 57.477 58.200 -0.062 0.000 0.815 154 S CB 1.516 64.690 63.200 -0.044 0.000 1.130 154 S HN 0.715 nan 8.310 nan 0.000 0.471 155 N N -0.075 118.613 118.700 -0.020 0.000 2.333 155 N HA 0.045 4.785 4.740 -0.000 0.000 0.178 155 N C -0.085 175.429 175.510 0.007 0.000 1.018 155 N CA 0.984 54.029 53.050 -0.009 0.000 0.882 155 N CB 0.173 38.657 38.487 -0.004 0.000 0.984 155 N HN 0.695 nan 8.380 nan 0.000 0.434 156 T N -2.111 112.457 114.554 0.024 0.000 2.770 156 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 156 T C 0.246 175.000 174.700 0.090 0.000 0.988 156 T CA -0.835 61.295 62.100 0.049 0.000 0.957 156 T CB 1.427 70.329 68.868 0.057 0.000 0.930 156 T HN 0.026 nan 8.240 nan 0.000 0.443 157 c N 2.779 121.435 118.600 0.094 0.000 2.906 157 c HA 0.328 4.898 4.570 -0.000 0.000 0.274 157 c C 1.519 175.727 174.090 0.196 0.000 1.257 157 c CA -0.415 56.019 56.329 0.174 0.000 1.695 157 c CB -1.519 41.041 42.510 0.084 0.000 1.958 157 c HN 1.016 nan 8.230 nan 0.000 0.619 158 S N 0.757 116.513 115.700 0.093 0.000 2.576 158 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 158 S C 0.143 174.687 174.600 -0.093 0.000 1.339 158 S CA -0.071 58.139 58.200 0.016 0.000 1.039 158 S CB 0.737 63.946 63.200 0.015 0.000 0.902 158 S HN 0.410 nan 8.310 nan 0.000 0.516 159 S N 1.817 117.412 115.700 -0.175 0.000 2.573 159 S HA 0.391 4.861 4.470 -0.000 0.000 0.297 159 S C 1.533 176.020 174.600 -0.188 0.000 1.280 159 S CA 0.800 58.809 58.200 -0.318 0.000 1.061 159 S CB -0.874 62.211 63.200 -0.192 0.000 0.812 159 S HN 2.251 nan 8.310 nan 0.000 0.500 160 G N 3.262 111.940 108.800 -0.202 0.000 2.175 160 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 160 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 160 G C 0.191 175.242 174.900 0.252 0.000 0.982 160 G CA 0.188 45.326 45.100 0.064 0.000 0.641 160 G HN 0.908 nan 8.290 nan 0.000 0.527 161 S N 0.092 115.851 115.700 0.099 0.000 2.617 161 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 161 S C 0.925 175.459 174.600 -0.109 0.000 1.292 161 S CA 0.122 58.413 58.200 0.151 0.000 1.010 161 S CB 1.531 64.824 63.200 0.155 0.000 0.944 161 S HN 1.216 nan 8.310 nan 0.000 0.536 162 G N 0.355 108.900 108.800 -0.424 0.000 2.504 162 G HA2 0.653 4.613 3.960 -0.000 0.000 0.288 162 G HA3 0.653 4.613 3.960 -0.000 0.000 0.288 162 G C -0.916 173.738 174.900 -0.409 0.000 1.182 162 G CA -0.597 43.777 45.100 -1.210 0.000 0.894 162 G HN 0.598 nan 8.290 nan 0.000 0.521 163 F N -1.983 117.631 119.950 -0.560 0.000 2.654 163 F HA 0.715 5.242 4.527 -0.000 0.000 0.308 163 F C -0.056 175.596 175.800 -0.248 0.000 1.108 163 F CA -1.022 56.788 58.000 -0.316 0.000 0.957 163 F CB 1.825 40.656 39.000 -0.282 0.000 1.309 163 F HN 0.705 nan 8.300 nan 0.000 0.446 164 A N 1.274 123.998 122.820 -0.160 0.000 2.622 164 A HA 0.434 4.754 4.320 -0.000 0.000 0.283 164 A C -0.560 177.011 177.584 -0.022 0.000 0.998 164 A CA -0.048 51.868 52.037 -0.203 0.000 0.985 164 A CB -0.154 18.745 19.000 -0.169 0.000 1.236 164 A HN 0.784 nan 8.150 nan 0.000 0.559 165 E N -0.139 120.123 120.200 0.105 0.000 2.275 165 E HA 0.566 4.916 4.350 -0.000 0.000 0.270 165 E C -1.918 174.699 176.600 0.028 0.000 0.882 165 E CA -0.469 55.958 56.400 0.046 0.000 0.758 165 E CB 2.569 32.264 29.700 -0.007 0.000 1.195 165 E HN 0.326 nan 8.360 nan 0.000 0.419 166 V N 3.713 123.590 119.914 -0.063 0.000 2.891 166 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 166 V C -1.775 174.081 176.094 -0.396 0.000 1.171 166 V CA -0.465 61.670 62.300 -0.274 0.000 0.943 166 V CB 2.010 33.629 31.823 -0.340 0.000 1.037 166 V HN 0.795 nan 8.190 nan 0.000 0.427 167 Q N 4.291 123.833 119.800 -0.430 0.000 2.293 167 Q HA 0.615 4.955 4.340 -0.000 0.000 0.261 167 Q C -1.896 173.846 176.000 -0.430 0.000 0.960 167 Q CA -0.582 55.033 55.803 -0.313 0.000 0.882 167 Q CB 1.606 30.248 28.738 -0.160 0.000 1.275 167 Q HN 0.712 nan 8.270 nan 0.000 0.445 168 F N 3.089 123.016 119.950 -0.039 0.000 2.427 168 F HA 0.490 5.017 4.527 -0.000 0.000 0.346 168 F C 0.368 176.150 175.800 -0.030 0.000 1.120 168 F CA -0.620 57.359 58.000 -0.034 0.000 1.033 168 F CB 1.205 40.188 39.000 -0.027 0.000 1.126 168 F HN 0.475 nan 8.300 nan 0.000 0.462 169 N N 0.000 118.776 118.700 0.126 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 169 N CA 0.000 53.090 53.050 0.066 0.000 0.885 169 N CB 0.000 38.499 38.487 0.020 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667