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 1czw_1_F DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 101 T C 0.000 174.687 174.700 -0.022 0.000 0.000 101 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 101 T CB 0.000 68.859 68.868 -0.014 0.000 0.000 102 P HA 0.303 nan 4.420 nan 0.000 0.269 102 P C -0.706 176.568 177.300 -0.044 0.000 1.209 102 P CA -0.210 62.873 63.100 -0.028 0.000 0.776 102 P CB 0.562 32.249 31.700 -0.022 0.000 0.876 103 D N 0.755 121.126 120.400 -0.049 0.000 2.443 103 D HA 0.003 4.643 4.640 0.000 0.000 0.239 103 D C 0.952 177.209 176.300 -0.072 0.000 1.136 103 D CA -0.132 53.827 54.000 -0.068 0.000 0.879 103 D CB 0.618 41.380 40.800 -0.063 0.000 1.195 103 D HN 0.380 nan 8.370 nan 0.000 0.443 104 c N 2.426 120.966 118.600 -0.100 0.000 2.378 104 c HA 0.451 5.022 4.570 0.000 0.000 0.389 104 c C 0.231 174.257 174.090 -0.108 0.000 1.394 104 c CA 0.109 56.378 56.329 -0.100 0.000 2.275 104 c CB 0.488 42.922 42.510 -0.126 0.000 2.567 104 c HN 0.423 nan 8.230 nan 0.000 0.556 105 V N 0.965 120.795 119.914 -0.140 0.000 3.077 105 V HA 0.582 4.702 4.120 0.000 0.000 0.299 105 V C -1.346 174.663 176.094 -0.143 0.000 1.276 105 V CA 0.048 62.270 62.300 -0.131 0.000 0.993 105 V CB 2.240 33.977 31.823 -0.143 0.000 1.076 105 V HN 0.442 nan 8.190 nan 0.000 0.434 106 T N 3.914 118.400 114.554 -0.113 0.000 2.886 106 T HA 0.940 5.290 4.350 0.000 0.000 0.292 106 T C -0.164 174.483 174.700 -0.088 0.000 1.012 106 T CA 0.141 62.178 62.100 -0.106 0.000 0.982 106 T CB 1.367 70.186 68.868 -0.082 0.000 1.018 106 T HN 1.618 nan 8.240 nan 0.000 0.451 107 G N 2.049 110.797 108.800 -0.086 0.000 2.327 107 G HA2 0.390 4.351 3.960 0.000 0.000 0.291 107 G HA3 0.390 4.351 3.960 0.000 0.000 0.291 107 G C -1.934 172.932 174.900 -0.057 0.000 1.290 107 G CA -0.943 44.118 45.100 -0.065 0.000 0.857 107 G HN 0.502 nan 8.290 nan 0.000 0.520 108 K N -0.054 120.322 120.400 -0.039 0.000 2.154 108 K HA 0.520 4.840 4.320 0.000 0.000 0.264 108 K C 0.283 176.860 176.600 -0.038 0.000 1.008 108 K CA -0.531 55.743 56.287 -0.022 0.000 0.937 108 K CB 1.847 34.343 32.500 -0.007 0.000 1.002 108 K HN 0.351 nan 8.250 nan 0.000 0.469 109 V N 3.998 123.901 119.914 -0.019 0.000 2.470 109 V HA -0.029 4.091 4.120 0.000 0.000 0.276 109 V C 1.524 177.596 176.094 -0.038 0.000 1.040 109 V CA 0.127 62.404 62.300 -0.038 0.000 1.008 109 V CB 0.579 32.414 31.823 0.020 0.000 0.990 109 V HN 0.611 nan 8.190 nan 0.000 0.477 110 E N 4.133 124.271 120.200 -0.103 0.000 2.076 110 E HA 0.010 4.360 4.350 0.000 0.000 0.190 110 E C 0.051 176.673 176.600 0.037 0.000 0.979 110 E CA 1.232 57.598 56.400 -0.057 0.000 0.807 110 E CB 0.131 29.770 29.700 -0.103 0.000 0.761 110 E HN 0.867 nan 8.360 nan 0.000 0.454 111 Y N -2.427 117.872 120.300 -0.001 0.000 2.713 111 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 111 Y C -0.611 175.267 175.900 -0.036 0.000 1.222 111 Y CA -1.232 56.863 58.100 -0.007 0.000 1.061 111 Y CB 0.818 39.269 38.460 -0.014 0.000 1.314 111 Y HN -0.164 nan 8.280 nan 0.000 0.453 112 T N -0.583 114.089 114.554 0.196 0.000 2.916 112 T HA 0.709 5.059 4.350 0.000 0.000 0.292 112 T C -1.442 173.215 174.700 -0.072 0.000 1.064 112 T CA -1.040 61.016 62.100 -0.073 0.000 1.011 112 T CB 2.472 71.245 68.868 -0.159 0.000 1.152 112 T HN 0.907 nan 8.240 nan 0.000 0.510 113 K N 0.719 120.902 120.400 -0.363 0.000 2.535 113 K HA 0.374 4.695 4.320 0.000 0.000 0.251 113 K C -2.109 174.366 176.600 -0.207 0.000 0.942 113 K CA -0.833 55.364 56.287 -0.150 0.000 0.798 113 K CB 2.252 34.743 32.500 -0.015 0.000 1.267 113 K HN 0.775 nan 8.250 nan 0.000 0.434 114 Y N 4.197 124.474 120.300 -0.038 0.000 2.350 114 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 114 Y C -0.404 175.540 175.900 0.072 0.000 1.006 114 Y CA -0.188 58.000 58.100 0.146 0.000 1.166 114 Y CB 0.753 39.343 38.460 0.217 0.000 1.168 114 Y HN 0.553 nan 8.280 nan 0.000 0.502 115 N N 4.054 122.648 118.700 -0.177 0.000 2.489 115 N HA 0.025 4.765 4.740 0.000 0.000 0.284 115 N C 0.425 175.896 175.510 -0.065 0.000 1.158 115 N CA -0.251 52.744 53.050 -0.093 0.000 0.965 115 N CB 1.311 39.714 38.487 -0.139 0.000 1.195 115 N HN 0.831 nan 8.380 nan 0.000 0.506 116 D N 0.133 120.538 120.400 0.008 0.000 2.190 116 D HA -0.190 4.450 4.640 0.000 0.000 0.200 116 D C 0.358 176.665 176.300 0.010 0.000 0.992 116 D CA 1.298 55.323 54.000 0.042 0.000 0.854 116 D CB 0.069 40.880 40.800 0.019 0.000 0.936 116 D HN 0.592 nan 8.370 nan 0.000 0.462 117 D N -1.063 119.304 120.400 -0.055 0.000 2.336 117 D HA -0.012 4.628 4.640 0.000 0.000 0.228 117 D C -0.076 176.176 176.300 -0.079 0.000 1.120 117 D CA 0.041 54.007 54.000 -0.057 0.000 0.839 117 D CB -0.287 40.464 40.800 -0.082 0.000 0.932 117 D HN 0.150 nan 8.370 nan 0.000 0.509 118 D N -0.258 120.057 120.400 -0.142 0.000 3.059 118 D HA -0.171 4.469 4.640 0.000 0.000 0.220 118 D C 0.175 176.302 176.300 -0.287 0.000 1.169 118 D CA 1.453 55.293 54.000 -0.267 0.000 0.902 118 D CB -2.059 38.734 40.800 -0.011 0.000 1.116 118 D HN 0.580 nan 8.370 nan 0.000 0.417 119 T N -2.391 112.031 114.554 -0.219 0.000 2.824 119 T HA 0.589 4.939 4.350 0.000 0.000 0.277 119 T C -0.129 174.550 174.700 -0.036 0.000 0.975 119 T CA -0.758 61.305 62.100 -0.061 0.000 0.966 119 T CB 1.868 70.743 68.868 0.012 0.000 1.054 119 T HN 0.052 nan 8.240 nan 0.000 0.533 120 F N 0.254 120.166 119.950 -0.064 0.000 2.539 120 F HA 0.510 5.037 4.527 0.000 0.000 0.318 120 F C -0.330 175.547 175.800 0.128 0.000 1.135 120 F CA -0.505 57.489 58.000 -0.009 0.000 0.915 120 F CB 2.041 41.053 39.000 0.021 0.000 1.176 120 F HN 0.728 nan 8.300 nan 0.000 0.440 121 T N 5.230 119.709 114.554 -0.125 0.000 2.902 121 T HA 0.625 4.975 4.350 0.000 0.000 0.283 121 T C -1.263 173.371 174.700 -0.111 0.000 1.009 121 T CA -0.487 61.623 62.100 0.017 0.000 1.051 121 T CB 1.670 70.568 68.868 0.049 0.000 0.999 121 T HN 0.468 nan 8.240 nan 0.000 0.474 122 V N 2.905 122.834 119.914 0.025 0.000 2.789 122 V HA 0.649 4.769 4.120 0.000 0.000 0.311 122 V C -1.073 174.897 176.094 -0.207 0.000 1.073 122 V CA -0.911 61.345 62.300 -0.073 0.000 0.921 122 V CB 1.985 33.851 31.823 0.072 0.000 1.009 122 V HN 0.809 nan 8.190 nan 0.000 0.426 123 K N 4.873 125.006 120.400 -0.445 0.000 2.307 123 K HA 0.774 5.094 4.320 0.000 0.000 0.263 123 K C -1.802 174.599 176.600 -0.332 0.000 0.973 123 K CA -0.467 55.521 56.287 -0.499 0.000 0.846 123 K CB 1.726 33.628 32.500 -0.996 0.000 1.100 123 K HN 0.561 nan 8.250 nan 0.000 0.438 124 V N 4.032 123.806 119.914 -0.234 0.000 2.638 124 V HA 0.510 4.630 4.120 0.000 0.000 0.306 124 V C 0.758 176.766 176.094 -0.143 0.000 1.052 124 V CA 0.104 62.296 62.300 -0.179 0.000 0.885 124 V CB 1.025 32.734 31.823 -0.190 0.000 0.999 124 V HN 1.155 nan 8.190 nan 0.000 0.424 125 G N 4.544 113.279 108.800 -0.109 0.000 2.596 125 G HA2 -0.294 3.666 3.960 0.000 0.000 0.304 125 G HA3 -0.294 3.666 3.960 0.000 0.000 0.304 125 G C 0.458 175.315 174.900 -0.071 0.000 1.189 125 G CA 0.705 45.757 45.100 -0.079 0.000 0.986 125 G HN 1.020 nan 8.290 nan 0.000 0.548 126 D N 0.678 121.043 120.400 -0.059 0.000 2.395 126 D HA 0.217 4.857 4.640 0.000 0.000 0.213 126 D C 0.433 176.709 176.300 -0.040 0.000 1.110 126 D CA 0.292 54.269 54.000 -0.039 0.000 0.835 126 D CB 0.305 41.092 40.800 -0.022 0.000 0.965 126 D HN 0.346 nan 8.370 nan 0.000 0.505 127 K N 0.840 121.198 120.400 -0.070 0.000 2.203 127 K HA 0.376 4.696 4.320 0.000 0.000 0.251 127 K C -0.525 176.025 176.600 -0.083 0.000 0.944 127 K CA -0.487 55.762 56.287 -0.063 0.000 0.829 127 K CB 2.514 34.962 32.500 -0.087 0.000 1.125 127 K HN 0.054 nan 8.250 nan 0.000 0.430 128 E N 3.184 123.364 120.200 -0.033 0.000 2.114 128 E HA 0.258 4.608 4.350 0.000 0.000 0.266 128 E C -1.009 175.616 176.600 0.043 0.000 0.896 128 E CA -0.636 55.755 56.400 -0.014 0.000 0.750 128 E CB 0.732 30.462 29.700 0.050 0.000 1.121 128 E HN 0.155 nan 8.360 nan 0.000 0.413 129 L N 4.053 125.310 121.223 0.057 0.000 2.301 129 L HA 0.604 4.944 4.340 0.000 0.000 0.264 129 L C -0.357 176.739 176.870 0.377 0.000 1.016 129 L CA -0.926 54.012 54.840 0.164 0.000 0.821 129 L CB 0.978 43.067 42.059 0.051 0.000 1.346 129 L HN 0.481 nan 8.230 nan 0.000 0.429 130 F N -1.524 118.576 119.950 0.250 0.000 2.603 130 F HA 0.838 5.365 4.527 -0.000 0.000 0.317 130 F C -0.381 175.261 175.800 -0.264 0.000 1.066 130 F CA -0.658 57.395 58.000 0.088 0.000 0.941 130 F CB 2.021 41.025 39.000 0.007 0.000 1.291 130 F HN 0.391 nan 8.300 nan 0.000 0.472 131 T N 0.269 114.616 114.554 -0.344 0.000 2.906 131 T HA 0.345 4.695 4.350 0.000 0.000 0.295 131 T C -0.340 174.302 174.700 -0.097 0.000 1.061 131 T CA -0.510 61.201 62.100 -0.649 0.000 1.000 131 T CB 1.241 69.484 68.868 -1.042 0.000 1.103 131 T HN 0.942 nan 8.240 nan 0.000 0.486 132 N N 1.790 120.426 118.700 -0.106 0.000 2.214 132 N HA 0.121 4.861 4.740 0.000 0.000 0.214 132 N C -0.179 175.302 175.510 -0.048 0.000 1.132 132 N CA -0.764 52.288 53.050 0.002 0.000 0.856 132 N CB 0.438 38.960 38.487 0.060 0.000 1.020 132 N HN 0.076 nan 8.380 nan 0.000 0.509 133 R N 1.282 121.722 120.500 -0.100 0.000 2.220 133 R HA 0.257 4.597 4.340 0.000 0.000 0.340 133 R C 0.842 177.107 176.300 -0.058 0.000 1.076 133 R CA -0.165 55.893 56.100 -0.071 0.000 0.920 133 R CB 0.867 31.119 30.300 -0.079 0.000 1.062 133 R HN 0.238 nan 8.270 nan 0.000 0.469 134 A N 3.592 126.388 122.820 -0.040 0.000 1.948 134 A HA -0.253 4.067 4.320 0.000 0.000 0.220 134 A C 1.551 179.098 177.584 -0.061 0.000 1.177 134 A CA 1.487 53.499 52.037 -0.042 0.000 0.636 134 A CB -0.200 18.792 19.000 -0.013 0.000 0.815 134 A HN 0.575 nan 8.150 nan 0.000 0.449 135 N N -0.056 118.619 118.700 -0.042 0.000 2.272 135 N HA -0.085 4.655 4.740 0.000 0.000 0.185 135 N C 1.375 176.861 175.510 -0.041 0.000 1.014 135 N CA 1.020 54.047 53.050 -0.037 0.000 0.870 135 N CB -0.470 38.008 38.487 -0.015 0.000 0.975 135 N HN 0.551 nan 8.380 nan 0.000 0.433 136 L N 0.737 121.941 121.223 -0.032 0.000 2.395 136 L HA -0.054 4.286 4.340 0.000 0.000 0.218 136 L C 2.110 178.922 176.870 -0.096 0.000 1.130 136 L CA 0.437 55.291 54.840 0.022 0.000 0.826 136 L CB -0.160 41.953 42.059 0.089 0.000 0.941 136 L HN 0.191 nan 8.230 nan 0.000 0.451 137 Q N -0.169 119.444 119.800 -0.313 0.000 2.002 137 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 137 Q C 2.406 178.136 176.000 -0.451 0.000 0.988 137 Q CA 2.161 57.486 55.803 -0.798 0.000 0.843 137 Q CB -0.226 28.068 28.738 -0.740 0.000 0.908 137 Q HN 0.573 nan 8.270 nan 0.000 0.420 138 S N 0.514 116.084 115.700 -0.217 0.000 2.436 138 S HA -0.018 4.452 4.470 0.000 0.000 0.228 138 S C 2.002 176.561 174.600 -0.068 0.000 1.014 138 S CA 0.441 58.578 58.200 -0.106 0.000 0.950 138 S CB -0.378 62.776 63.200 -0.077 0.000 0.784 138 S HN 0.225 nan 8.310 nan 0.000 0.504 139 L N 0.658 121.833 121.223 -0.081 0.000 2.017 139 L HA -0.032 4.308 4.340 0.000 0.000 0.208 139 L C 2.604 179.487 176.870 0.023 0.000 1.073 139 L CA 1.263 56.023 54.840 -0.135 0.000 0.745 139 L CB -0.710 41.238 42.059 -0.186 0.000 0.894 139 L HN 0.302 nan 8.230 nan 0.000 0.432 140 L N -0.762 120.588 121.223 0.212 0.000 2.093 140 L HA -0.212 4.128 4.340 0.000 0.000 0.208 140 L C 2.537 179.585 176.870 0.296 0.000 1.085 140 L CA 0.667 55.732 54.840 0.375 0.000 0.755 140 L CB -0.351 42.004 42.059 0.494 0.000 0.904 140 L HN 0.214 nan 8.230 nan 0.000 0.435 141 L N -0.716 120.655 121.223 0.246 0.000 2.046 141 L HA -0.188 4.152 4.340 0.000 0.000 0.208 141 L C 2.590 179.536 176.870 0.127 0.000 1.077 141 L CA 1.672 56.644 54.840 0.221 0.000 0.747 141 L CB -0.334 41.843 42.059 0.197 0.000 0.896 141 L HN 0.108 nan 8.230 nan 0.000 0.432 142 S N -0.391 115.349 115.700 0.066 0.000 2.382 142 S HA -0.124 4.346 4.470 0.000 0.000 0.228 142 S C 2.094 176.725 174.600 0.051 0.000 1.027 142 S CA 0.969 59.185 58.200 0.027 0.000 0.991 142 S CB -0.540 62.637 63.200 -0.039 0.000 0.823 142 S HN 0.638 nan 8.310 nan 0.000 0.469 143 A N 1.323 124.202 122.820 0.098 0.000 1.933 143 A HA -0.184 4.136 4.320 0.000 0.000 0.218 143 A C 2.120 179.780 177.584 0.127 0.000 1.175 143 A CA 1.644 53.777 52.037 0.159 0.000 0.628 143 A CB -0.635 18.568 19.000 0.339 0.000 0.814 143 A HN 0.558 nan 8.150 nan 0.000 0.444 144 Q N -0.325 119.554 119.800 0.132 0.000 2.016 144 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 144 Q C 1.969 178.017 176.000 0.081 0.000 0.978 144 Q CA 1.670 57.537 55.803 0.106 0.000 0.833 144 Q CB -0.249 28.566 28.738 0.128 0.000 0.895 144 Q HN 0.681 nan 8.270 nan 0.000 0.427 145 I N 0.780 121.397 120.570 0.078 0.000 2.264 145 I HA -0.233 3.937 4.170 0.000 0.000 0.248 145 I C 1.891 178.035 176.117 0.045 0.000 1.111 145 I CA 1.678 63.012 61.300 0.057 0.000 1.382 145 I CB -0.221 37.809 38.000 0.051 0.000 1.060 145 I HN 0.391 nan 8.210 nan 0.000 0.418 146 T N -2.313 112.268 114.554 0.045 0.000 3.145 146 T HA 0.365 4.715 4.350 0.000 0.000 0.255 146 T C 1.278 176.002 174.700 0.039 0.000 1.039 146 T CA 0.182 62.303 62.100 0.035 0.000 0.928 146 T CB 0.340 69.224 68.868 0.027 0.000 1.029 146 T HN 0.494 nan 8.240 nan 0.000 0.554 147 G N 2.143 110.970 108.800 0.045 0.000 2.249 147 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 147 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 147 G C 0.045 174.971 174.900 0.044 0.000 1.036 147 G CA 0.351 45.475 45.100 0.040 0.000 0.824 147 G HN 0.609 nan 8.290 nan 0.000 0.504 148 M N 0.099 119.737 119.600 0.064 0.000 2.226 148 M HA 0.289 4.769 4.480 0.000 0.000 0.324 148 M C 0.839 177.172 176.300 0.054 0.000 1.112 148 M CA 0.500 55.845 55.300 0.076 0.000 1.176 148 M CB 0.491 33.173 32.600 0.137 0.000 1.430 148 M HN 0.104 nan 8.290 nan 0.000 0.462 149 T N 2.324 116.900 114.554 0.037 0.000 2.771 149 T HA 0.479 4.829 4.350 0.000 0.000 0.291 149 T C -0.421 174.265 174.700 -0.024 0.000 0.954 149 T CA -0.759 61.341 62.100 -0.001 0.000 1.045 149 T CB 0.426 69.290 68.868 -0.008 0.000 0.917 149 T HN 0.520 nan 8.240 nan 0.000 0.484 150 V N 1.528 121.396 119.914 -0.077 0.000 2.715 150 V HA 0.837 4.957 4.120 0.000 0.000 0.310 150 V C -0.188 175.787 176.094 -0.198 0.000 1.054 150 V CA -0.702 61.490 62.300 -0.180 0.000 0.928 150 V CB 1.990 33.671 31.823 -0.236 0.000 1.007 150 V HN 0.750 nan 8.190 nan 0.000 0.437 151 T N 6.083 120.493 114.554 -0.239 0.000 2.791 151 T HA 0.603 4.953 4.350 0.000 0.000 0.288 151 T C -0.341 174.194 174.700 -0.275 0.000 0.999 151 T CA -0.210 61.765 62.100 -0.209 0.000 0.952 151 T CB 0.829 69.607 68.868 -0.149 0.000 0.938 151 T HN 0.597 nan 8.240 nan 0.000 0.444 152 I N 3.632 124.017 120.570 -0.309 0.000 2.331 152 I HA 0.371 4.541 4.170 0.000 0.000 0.292 152 I C 0.407 176.376 176.117 -0.247 0.000 0.998 152 I CA -0.636 60.424 61.300 -0.401 0.000 1.267 152 I CB 1.121 38.746 38.000 -0.625 0.000 1.386 152 I HN 0.448 nan 8.210 nan 0.000 0.476 153 K N 3.895 124.195 120.400 -0.166 0.000 2.235 153 K HA 0.619 4.939 4.320 0.000 0.000 0.266 153 K C -0.350 176.217 176.600 -0.055 0.000 0.980 153 K CA -0.435 55.795 56.287 -0.095 0.000 0.849 153 K CB 2.097 34.560 32.500 -0.062 0.000 1.098 153 K HN 0.630 nan 8.250 nan 0.000 0.445 154 T N 1.126 115.645 114.554 -0.057 0.000 2.957 154 T HA 0.179 4.529 4.350 0.000 0.000 0.336 154 T C -0.193 174.485 174.700 -0.037 0.000 1.462 154 T CA -0.658 61.421 62.100 -0.035 0.000 1.073 154 T CB 1.136 69.984 68.868 -0.033 0.000 1.319 154 T HN 0.626 nan 8.240 nan 0.000 0.485 155 N N 1.524 120.212 118.700 -0.020 0.000 2.300 155 N HA 0.180 4.920 4.740 0.000 0.000 0.179 155 N C 1.125 176.643 175.510 0.014 0.000 1.016 155 N CA 0.691 53.741 53.050 -0.001 0.000 0.876 155 N CB 0.138 38.631 38.487 0.010 0.000 0.979 155 N HN 0.643 nan 8.380 nan 0.000 0.432 156 A N 0.511 123.317 122.820 -0.023 0.000 3.074 156 A HA 0.138 4.458 4.320 0.000 0.000 0.251 156 A C 0.058 177.469 177.584 -0.288 0.000 1.695 156 A CA -0.204 51.789 52.037 -0.074 0.000 1.343 156 A CB -0.854 18.075 19.000 -0.119 0.000 1.078 156 A HN 0.433 nan 8.150 nan 0.000 0.644 157 c N 2.999 121.548 118.600 -0.085 0.000 2.518 157 c HA 0.565 5.135 4.570 0.000 0.000 0.456 157 c C 0.113 174.189 174.090 -0.023 0.000 1.016 157 c CA -0.253 56.017 56.329 -0.098 0.000 1.210 157 c CB -2.556 39.930 42.510 -0.039 0.000 1.542 157 c HN 0.854 nan 8.230 nan 0.000 0.545 158 H N 0.699 119.773 119.070 0.008 0.000 3.014 158 H HA 0.459 5.016 4.556 0.000 0.000 0.337 158 H C -0.758 174.592 175.328 0.036 0.000 1.320 158 H CA -0.932 55.126 56.048 0.017 0.000 1.128 158 H CB -0.173 29.603 29.762 0.023 0.000 1.862 158 H HN 0.127 nan 8.280 nan 0.000 0.536 159 N N 0.386 119.187 118.700 0.169 0.000 2.412 159 N HA 0.282 5.022 4.740 0.000 0.000 0.258 159 N C 1.408 177.046 175.510 0.213 0.000 1.236 159 N CA 2.034 55.163 53.050 0.133 0.000 0.882 159 N CB 0.691 39.248 38.487 0.117 0.000 1.066 159 N HN 1.125 nan 8.380 nan 0.000 0.465 160 G N 0.452 109.355 108.800 0.172 0.000 2.179 160 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 160 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 160 G C 0.561 175.646 174.900 0.309 0.000 0.977 160 G CA 0.196 45.449 45.100 0.256 0.000 0.641 160 G HN 0.879 nan 8.290 nan 0.000 0.533 161 G N 0.194 108.971 108.800 -0.038 0.000 2.527 161 G HA2 0.637 4.597 3.960 0.000 0.000 0.248 161 G HA3 0.637 4.597 3.960 0.000 0.000 0.248 161 G C 0.657 175.418 174.900 -0.231 0.000 1.231 161 G CA 0.560 45.498 45.100 -0.269 0.000 0.838 161 G HN 1.206 nan 8.290 nan 0.000 0.570 162 G N -0.746 107.787 108.800 -0.445 0.000 2.437 162 G HA2 0.735 4.695 3.960 0.000 0.000 0.319 162 G HA3 0.735 4.695 3.960 0.000 0.000 0.319 162 G C -0.825 173.845 174.900 -0.382 0.000 1.158 162 G CA -0.636 43.862 45.100 -1.003 0.000 0.899 162 G HN 0.998 nan 8.290 nan 0.000 0.502 163 F N -1.631 118.039 119.950 -0.468 0.000 2.662 163 F HA 0.680 5.208 4.527 0.000 0.000 0.312 163 F C 0.304 175.993 175.800 -0.185 0.000 1.113 163 F CA -0.669 57.177 58.000 -0.257 0.000 0.951 163 F CB 1.907 40.784 39.000 -0.205 0.000 1.344 163 F HN 0.477 nan 8.300 nan 0.000 0.462 164 S N -2.000 113.706 115.700 0.011 0.000 2.800 164 S HA 0.329 4.799 4.470 0.000 0.000 0.266 164 S C -0.641 174.016 174.600 0.096 0.000 1.029 164 S CA -0.371 57.802 58.200 -0.045 0.000 1.302 164 S CB -0.202 62.948 63.200 -0.083 0.000 1.212 164 S HN 0.688 nan 8.310 nan 0.000 0.683 165 E N 1.357 121.655 120.200 0.164 0.000 2.176 165 E HA 0.671 5.021 4.350 0.000 0.000 0.267 165 E C -1.518 175.100 176.600 0.030 0.000 0.893 165 E CA -0.731 55.715 56.400 0.077 0.000 0.761 165 E CB 2.365 32.079 29.700 0.023 0.000 1.133 165 E HN 0.170 nan 8.360 nan 0.000 0.409 166 V N 4.107 123.988 119.914 -0.055 0.000 2.808 166 V HA 0.443 4.563 4.120 0.000 0.000 0.308 166 V C -0.475 175.395 176.094 -0.373 0.000 1.099 166 V CA -0.761 61.365 62.300 -0.289 0.000 0.920 166 V CB 1.876 33.424 31.823 -0.458 0.000 1.014 166 V HN 0.608 nan 8.190 nan 0.000 0.425 167 I N 3.845 124.182 120.570 -0.388 0.000 2.377 167 I HA 0.510 4.680 4.170 0.000 0.000 0.293 167 I C -1.120 174.770 176.117 -0.379 0.000 0.987 167 I CA -0.230 60.919 61.300 -0.251 0.000 1.185 167 I CB 1.467 39.392 38.000 -0.125 0.000 1.341 167 I HN 0.446 nan 8.210 nan 0.000 0.455 168 F N 5.717 125.665 119.950 -0.002 0.000 2.411 168 F HA 0.581 5.108 4.527 0.000 0.000 0.352 168 F C 0.469 176.268 175.800 -0.003 0.000 1.123 168 F CA -0.493 57.507 58.000 -0.000 0.000 1.044 168 F CB 1.176 40.181 39.000 0.009 0.000 1.135 168 F HN 0.371 nan 8.300 nan 0.000 0.461 169 R N 0.000 120.584 120.500 0.140 0.000 2.786 169 R HA 0.000 4.340 4.340 0.000 0.000 0.208 169 R CA 0.000 56.149 56.100 0.082 0.000 0.921 169 R CB 0.000 30.320 30.300 0.032 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535