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 1bos_1_F DATA FIRST_RESID 2101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL 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 2101 T HA 0.000 nan 4.350 nan 0.000 0.000 2101 T C 0.000 174.691 174.700 -0.015 0.000 0.000 2101 T CA 0.000 62.095 62.100 -0.009 0.000 0.000 2101 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 2102 P HA 0.306 nan 4.420 nan 0.000 0.271 2102 P C -0.672 176.607 177.300 -0.034 0.000 1.218 2102 P CA -0.220 62.867 63.100 -0.021 0.000 0.780 2102 P CB 0.589 32.280 31.700 -0.015 0.000 0.901 2103 D N 0.537 120.914 120.400 -0.039 0.000 2.423 2103 D HA 0.012 4.651 4.640 -0.001 0.000 0.238 2103 D C 0.926 177.189 176.300 -0.061 0.000 1.142 2103 D CA -0.108 53.858 54.000 -0.056 0.000 0.884 2103 D CB 0.609 41.377 40.800 -0.053 0.000 1.199 2103 D HN 0.391 nan 8.370 nan 0.000 0.438 2104 c N 1.815 120.363 118.600 -0.086 0.000 2.485 2104 c HA 0.370 4.939 4.570 -0.001 0.000 0.445 2104 c C -0.177 173.855 174.090 -0.097 0.000 1.404 2104 c CA 0.304 56.581 56.329 -0.087 0.000 2.577 2104 c CB 0.022 42.468 42.510 -0.107 0.000 2.780 2104 c HN 0.491 nan 8.230 nan 0.000 0.574 2105 V N 0.122 119.958 119.914 -0.130 0.000 3.049 2105 V HA 0.714 4.833 4.120 -0.001 0.000 0.309 2105 V C -0.825 175.189 176.094 -0.134 0.000 1.148 2105 V CA -0.140 62.085 62.300 -0.124 0.000 0.990 2105 V CB 1.158 32.897 31.823 -0.141 0.000 1.039 2105 V HN 0.325 nan 8.190 nan 0.000 0.430 2106 T N 1.599 116.090 114.554 -0.106 0.000 2.886 2106 T HA 0.948 5.297 4.350 -0.001 0.000 0.292 2106 T C 0.106 174.755 174.700 -0.085 0.000 1.012 2106 T CA 0.136 62.176 62.100 -0.100 0.000 0.982 2106 T CB 1.521 70.344 68.868 -0.076 0.000 1.018 2106 T HN 1.734 nan 8.240 nan 0.000 0.451 2107 G N 1.882 110.632 108.800 -0.083 0.000 2.317 2107 G HA2 0.381 4.340 3.960 -0.001 0.000 0.293 2107 G HA3 0.381 4.340 3.960 -0.001 0.000 0.293 2107 G C -1.926 172.941 174.900 -0.057 0.000 1.287 2107 G CA -0.936 44.126 45.100 -0.063 0.000 0.850 2107 G HN 0.605 nan 8.290 nan 0.000 0.515 2108 K N -0.271 120.105 120.400 -0.040 0.000 2.098 2108 K HA 0.558 4.877 4.320 -0.001 0.000 0.261 2108 K C -0.069 176.507 176.600 -0.039 0.000 0.987 2108 K CA -0.643 55.631 56.287 -0.023 0.000 0.916 2108 K CB 2.309 34.805 32.500 -0.006 0.000 1.039 2108 K HN 0.239 nan 8.250 nan 0.000 0.455 2109 V N 3.465 123.365 119.914 -0.022 0.000 2.479 2109 V HA -0.054 4.065 4.120 -0.001 0.000 0.281 2109 V C 1.419 177.490 176.094 -0.040 0.000 1.031 2109 V CA 0.446 62.721 62.300 -0.042 0.000 1.038 2109 V CB 0.725 32.557 31.823 0.014 0.000 0.981 2109 V HN 0.755 nan 8.190 nan 0.000 0.478 2110 E N 3.936 124.074 120.200 -0.104 0.000 2.086 2110 E HA 0.027 4.376 4.350 -0.001 0.000 0.190 2110 E C -0.098 176.526 176.600 0.040 0.000 0.975 2110 E CA 1.052 57.422 56.400 -0.051 0.000 0.813 2110 E CB 0.368 30.011 29.700 -0.097 0.000 0.768 2110 E HN 0.828 nan 8.360 nan 0.000 0.457 2111 Y N -2.867 117.431 120.300 -0.005 0.000 2.677 2111 Y HA 0.523 5.072 4.550 -0.000 0.000 0.334 2111 Y C -0.698 175.178 175.900 -0.041 0.000 1.196 2111 Y CA -1.300 56.793 58.100 -0.012 0.000 1.059 2111 Y CB 0.589 39.037 38.460 -0.020 0.000 1.315 2111 Y HN -0.185 nan 8.280 nan 0.000 0.455 2112 T N -0.552 114.100 114.554 0.163 0.000 2.916 2112 T HA 0.723 5.072 4.350 -0.001 0.000 0.292 2112 T C -1.415 173.226 174.700 -0.100 0.000 1.055 2112 T CA -0.975 61.067 62.100 -0.097 0.000 1.009 2112 T CB 2.504 71.292 68.868 -0.134 0.000 1.118 2112 T HN 0.952 nan 8.240 nan 0.000 0.497 2113 K N 0.989 121.166 120.400 -0.372 0.000 2.501 2113 K HA 0.420 4.739 4.320 -0.001 0.000 0.252 2113 K C -2.027 174.433 176.600 -0.232 0.000 0.934 2113 K CA -0.892 55.295 56.287 -0.166 0.000 0.797 2113 K CB 2.325 34.812 32.500 -0.023 0.000 1.270 2113 K HN 0.761 nan 8.250 nan 0.000 0.431 2114 Y N 3.513 123.775 120.300 -0.063 0.000 2.327 2114 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 2114 Y C -0.452 175.478 175.900 0.051 0.000 1.035 2114 Y CA -0.111 58.051 58.100 0.104 0.000 1.165 2114 Y CB 0.892 39.442 38.460 0.149 0.000 1.181 2114 Y HN 0.592 nan 8.280 nan 0.000 0.494 2115 N N 3.588 122.156 118.700 -0.220 0.000 2.472 2115 N HA 0.060 4.800 4.740 -0.001 0.000 0.289 2115 N C 0.249 175.730 175.510 -0.048 0.000 1.156 2115 N CA -0.391 52.604 53.050 -0.092 0.000 0.940 2115 N CB 1.377 39.800 38.487 -0.108 0.000 1.200 2115 N HN 0.799 nan 8.380 nan 0.000 0.511 2116 D N -0.303 120.105 120.400 0.013 0.000 2.265 2116 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 2116 D C 0.176 176.502 176.300 0.043 0.000 0.977 2116 D CA 1.083 55.113 54.000 0.049 0.000 0.871 2116 D CB 0.150 40.969 40.800 0.032 0.000 0.925 2116 D HN 0.548 nan 8.370 nan 0.000 0.485 2117 D N -1.204 119.198 120.400 0.004 0.000 2.427 2117 D HA 0.015 4.655 4.640 -0.001 0.000 0.224 2117 D C -0.109 176.226 176.300 0.058 0.000 1.157 2117 D CA -0.101 53.920 54.000 0.036 0.000 0.828 2117 D CB -0.164 40.645 40.800 0.015 0.000 0.974 2117 D HN 0.029 nan 8.370 nan 0.000 0.498 2118 D N 0.115 120.487 120.400 -0.047 0.000 3.059 2118 D HA -0.161 4.478 4.640 -0.001 0.000 0.220 2118 D C 0.164 176.374 176.300 -0.151 0.000 1.169 2118 D CA 1.446 55.330 54.000 -0.194 0.000 0.902 2118 D CB -2.017 38.853 40.800 0.116 0.000 1.116 2118 D HN 0.581 nan 8.370 nan 0.000 0.417 2119 T N -2.494 112.011 114.554 -0.081 0.000 2.824 2119 T HA 0.600 4.949 4.350 -0.001 0.000 0.277 2119 T C -0.089 174.622 174.700 0.018 0.000 0.975 2119 T CA -0.785 61.356 62.100 0.070 0.000 0.966 2119 T CB 1.876 70.850 68.868 0.176 0.000 1.054 2119 T HN 0.050 nan 8.240 nan 0.000 0.533 2120 F N 0.191 120.123 119.950 -0.030 0.000 2.547 2120 F HA 0.530 5.056 4.527 -0.001 0.000 0.316 2120 F C -0.328 175.549 175.800 0.127 0.000 1.121 2120 F CA -0.513 57.475 58.000 -0.020 0.000 0.911 2120 F CB 2.110 41.109 39.000 -0.002 0.000 1.179 2120 F HN 0.726 nan 8.300 nan 0.000 0.443 2121 T N 5.004 119.470 114.554 -0.146 0.000 2.902 2121 T HA 0.667 5.017 4.350 -0.001 0.000 0.283 2121 T C -1.248 173.374 174.700 -0.131 0.000 1.009 2121 T CA -0.514 61.584 62.100 -0.004 0.000 1.051 2121 T CB 1.744 70.635 68.868 0.038 0.000 0.999 2121 T HN 0.439 nan 8.240 nan 0.000 0.474 2122 V N 2.447 122.361 119.914 -0.001 0.000 2.925 2122 V HA 0.711 4.831 4.120 -0.001 0.000 0.311 2122 V C -1.143 174.805 176.094 -0.243 0.000 1.104 2122 V CA -0.912 61.327 62.300 -0.101 0.000 0.954 2122 V CB 2.354 34.217 31.823 0.066 0.000 1.022 2122 V HN 0.792 nan 8.190 nan 0.000 0.427 2123 K N 4.044 124.157 120.400 -0.479 0.000 2.450 2123 K HA 0.768 5.088 4.320 -0.001 0.000 0.257 2123 K C -1.897 174.499 176.600 -0.341 0.000 0.953 2123 K CA -0.303 55.679 56.287 -0.509 0.000 0.844 2123 K CB 1.758 33.648 32.500 -1.017 0.000 1.103 2123 K HN 0.412 nan 8.250 nan 0.000 0.429 2124 V N 4.528 124.298 119.914 -0.240 0.000 2.577 2124 V HA 0.711 4.831 4.120 -0.001 0.000 0.303 2124 V C 0.711 176.718 176.094 -0.145 0.000 1.042 2124 V CA 0.158 62.347 62.300 -0.185 0.000 0.872 2124 V CB 0.912 32.612 31.823 -0.205 0.000 0.998 2124 V HN 1.067 nan 8.190 nan 0.000 0.423 2125 G N 4.600 113.335 108.800 -0.107 0.000 2.561 2125 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.289 2125 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.289 2125 G C 0.413 175.274 174.900 -0.066 0.000 1.169 2125 G CA 0.595 45.648 45.100 -0.078 0.000 0.980 2125 G HN 1.002 nan 8.290 nan 0.000 0.550 2126 D N 0.608 120.975 120.400 -0.054 0.000 2.431 2126 D HA 0.216 4.856 4.640 -0.001 0.000 0.213 2126 D C 0.333 176.614 176.300 -0.031 0.000 1.130 2126 D CA 0.266 54.246 54.000 -0.032 0.000 0.834 2126 D CB 0.329 41.118 40.800 -0.017 0.000 0.985 2126 D HN 0.326 nan 8.370 nan 0.000 0.504 2127 K N 0.912 121.277 120.400 -0.059 0.000 2.203 2127 K HA 0.389 4.708 4.320 -0.001 0.000 0.251 2127 K C -0.568 175.989 176.600 -0.071 0.000 0.944 2127 K CA -0.534 55.723 56.287 -0.050 0.000 0.829 2127 K CB 2.574 35.033 32.500 -0.069 0.000 1.125 2127 K HN 0.077 nan 8.250 nan 0.000 0.430 2128 E N 3.342 123.529 120.200 -0.023 0.000 2.129 2128 E HA 0.388 4.737 4.350 -0.001 0.000 0.268 2128 E C -1.027 175.602 176.600 0.048 0.000 0.900 2128 E CA -0.391 56.003 56.400 -0.011 0.000 0.755 2128 E CB 0.736 30.469 29.700 0.055 0.000 1.117 2128 E HN 0.380 nan 8.360 nan 0.000 0.410 2129 L N 3.805 125.071 121.223 0.071 0.000 2.283 2129 L HA 0.654 4.993 4.340 -0.001 0.000 0.259 2129 L C -0.620 176.482 176.870 0.386 0.000 1.027 2129 L CA -1.213 53.742 54.840 0.191 0.000 0.828 2129 L CB 1.296 43.398 42.059 0.072 0.000 1.380 2129 L HN 0.510 nan 8.230 nan 0.000 0.425 2130 F N -1.602 118.498 119.950 0.249 0.000 2.620 2130 F HA 0.866 5.393 4.527 -0.001 0.000 0.320 2130 F C -0.541 175.167 175.800 -0.153 0.000 1.069 2130 F CA -0.783 57.291 58.000 0.124 0.000 0.953 2130 F CB 1.906 40.929 39.000 0.039 0.000 1.322 2130 F HN 0.329 nan 8.300 nan 0.000 0.479 2131 T N 0.791 115.101 114.554 -0.407 0.000 2.909 2131 T HA 0.316 4.666 4.350 -0.001 0.000 0.299 2131 T C -0.146 174.480 174.700 -0.122 0.000 1.073 2131 T CA -0.559 61.108 62.100 -0.721 0.000 0.999 2131 T CB 1.076 69.309 68.868 -1.057 0.000 1.098 2131 T HN 0.907 nan 8.240 nan 0.000 0.477 2132 N N 2.439 121.081 118.700 -0.097 0.000 2.236 2132 N HA 0.052 4.792 4.740 -0.001 0.000 0.196 2132 N C -0.152 175.417 175.510 0.098 0.000 1.114 2132 N CA -0.330 52.785 53.050 0.108 0.000 0.859 2132 N CB 0.178 38.738 38.487 0.121 0.000 0.982 2132 N HN 0.285 nan 8.380 nan 0.000 0.493 2133 R N 0.845 121.352 120.500 0.010 0.000 2.242 2133 R HA 0.070 4.410 4.340 -0.001 0.000 0.334 2133 R C 0.232 176.643 176.300 0.186 0.000 1.071 2133 R CA -0.506 55.615 56.100 0.036 0.000 0.922 2133 R CB -0.272 30.009 30.300 -0.033 0.000 1.023 2133 R HN 0.228 nan 8.270 nan 0.000 0.458 2134 W N 1.797 123.068 121.300 -0.048 0.000 2.374 2134 W HA -0.087 4.573 4.660 -0.000 0.000 0.288 2134 W C 1.303 177.783 176.519 -0.064 0.000 1.218 2134 W CA 0.302 57.618 57.345 -0.048 0.000 1.245 2134 W CB -0.533 28.918 29.460 -0.015 0.000 1.126 2134 W HN 0.499 nan 8.180 nan 0.000 0.545 2135 N N 0.154 118.954 118.700 0.166 0.000 2.205 2135 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 2135 N C 1.731 177.265 175.510 0.039 0.000 1.015 2135 N CA 1.186 54.283 53.050 0.079 0.000 0.862 2135 N CB -0.861 37.661 38.487 0.058 0.000 0.986 2135 N HN 0.201 nan 8.380 nan 0.000 0.429 2136 L N 0.760 122.008 121.223 0.042 0.000 2.478 2136 L HA -0.040 4.299 4.340 -0.001 0.000 0.223 2136 L C 2.113 178.950 176.870 -0.056 0.000 1.140 2136 L CA 0.376 55.254 54.840 0.063 0.000 0.842 2136 L CB -0.142 41.985 42.059 0.113 0.000 0.953 2136 L HN 0.183 nan 8.230 nan 0.000 0.452 2137 Q N -0.211 119.434 119.800 -0.259 0.000 1.993 2137 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 2137 Q C 2.426 178.180 176.000 -0.408 0.000 0.984 2137 Q CA 2.120 57.486 55.803 -0.727 0.000 0.837 2137 Q CB -0.203 28.088 28.738 -0.745 0.000 0.902 2137 Q HN 0.573 nan 8.270 nan 0.000 0.423 2138 S N 0.678 116.261 115.700 -0.196 0.000 2.428 2138 S HA -0.034 4.435 4.470 -0.001 0.000 0.230 2138 S C 2.017 176.584 174.600 -0.055 0.000 1.014 2138 S CA 0.528 58.669 58.200 -0.099 0.000 0.957 2138 S CB -0.417 62.738 63.200 -0.075 0.000 0.784 2138 S HN 0.224 nan 8.310 nan 0.000 0.499 2139 L N 0.699 121.890 121.223 -0.053 0.000 2.017 2139 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 2139 L C 2.622 179.527 176.870 0.058 0.000 1.073 2139 L CA 1.313 56.097 54.840 -0.092 0.000 0.745 2139 L CB -0.738 41.255 42.059 -0.110 0.000 0.894 2139 L HN 0.312 nan 8.230 nan 0.000 0.432 2140 L N -0.742 120.617 121.223 0.227 0.000 2.093 2140 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 2140 L C 2.545 179.583 176.870 0.281 0.000 1.085 2140 L CA 0.656 55.713 54.840 0.361 0.000 0.755 2140 L CB -0.359 41.977 42.059 0.461 0.000 0.904 2140 L HN 0.217 nan 8.230 nan 0.000 0.435 2141 L N -0.709 120.651 121.223 0.229 0.000 2.083 2141 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 2141 L C 2.595 179.537 176.870 0.119 0.000 1.083 2141 L CA 1.605 56.567 54.840 0.203 0.000 0.752 2141 L CB -0.325 41.839 42.059 0.175 0.000 0.899 2141 L HN 0.103 nan 8.230 nan 0.000 0.433 2142 S N -0.308 115.431 115.700 0.065 0.000 2.368 2142 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 2142 S C 2.105 176.737 174.600 0.052 0.000 1.030 2142 S CA 1.085 59.302 58.200 0.029 0.000 0.999 2142 S CB -0.608 62.573 63.200 -0.032 0.000 0.844 2142 S HN 0.643 nan 8.310 nan 0.000 0.459 2143 A N 1.174 124.053 122.820 0.098 0.000 1.933 2143 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 2143 A C 2.119 179.777 177.584 0.124 0.000 1.175 2143 A CA 1.662 53.792 52.037 0.155 0.000 0.628 2143 A CB -0.607 18.590 19.000 0.328 0.000 0.814 2143 A HN 0.566 nan 8.150 nan 0.000 0.444 2144 Q N -0.391 119.484 119.800 0.126 0.000 2.020 2144 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 2144 Q C 2.013 178.059 176.000 0.077 0.000 0.974 2144 Q CA 1.531 57.395 55.803 0.100 0.000 0.829 2144 Q CB -0.223 28.587 28.738 0.120 0.000 0.894 2144 Q HN 0.674 nan 8.270 nan 0.000 0.433 2145 I N 0.855 121.469 120.570 0.074 0.000 2.208 2145 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 2145 I C 2.153 178.296 176.117 0.043 0.000 1.097 2145 I CA 1.766 63.098 61.300 0.054 0.000 1.363 2145 I CB -0.271 37.757 38.000 0.047 0.000 1.051 2145 I HN 0.406 nan 8.210 nan 0.000 0.413 2146 T N -2.154 112.426 114.554 0.043 0.000 3.144 2146 T HA 0.306 4.656 4.350 -0.001 0.000 0.249 2146 T C 1.347 176.070 174.700 0.038 0.000 1.089 2146 T CA 0.282 62.402 62.100 0.034 0.000 0.989 2146 T CB 0.301 69.185 68.868 0.025 0.000 0.992 2146 T HN 0.537 nan 8.240 nan 0.000 0.540 2147 G N 1.981 110.808 108.800 0.045 0.000 2.198 2147 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 2147 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 2147 G C 0.013 174.941 174.900 0.045 0.000 1.042 2147 G CA 0.241 45.365 45.100 0.040 0.000 0.791 2147 G HN 0.597 nan 8.290 nan 0.000 0.502 2148 M N 0.226 119.865 119.600 0.066 0.000 2.198 2148 M HA 0.334 4.813 4.480 -0.001 0.000 0.315 2148 M C 0.747 177.083 176.300 0.061 0.000 1.134 2148 M CA 0.498 55.845 55.300 0.079 0.000 1.171 2148 M CB 0.469 33.152 32.600 0.139 0.000 1.413 2148 M HN 0.111 nan 8.290 nan 0.000 0.467 2149 T N 2.159 116.740 114.554 0.044 0.000 2.767 2149 T HA 0.510 4.860 4.350 -0.001 0.000 0.288 2149 T C -0.368 174.324 174.700 -0.014 0.000 0.963 2149 T CA -0.803 61.301 62.100 0.007 0.000 1.019 2149 T CB 0.635 69.502 68.868 -0.002 0.000 0.923 2149 T HN 0.532 nan 8.240 nan 0.000 0.468 2150 V N 1.244 121.115 119.914 -0.072 0.000 2.815 2150 V HA 0.845 4.964 4.120 -0.001 0.000 0.314 2150 V C -0.209 175.771 176.094 -0.190 0.000 1.064 2150 V CA -0.720 61.476 62.300 -0.173 0.000 0.952 2150 V CB 1.983 33.657 31.823 -0.248 0.000 1.020 2150 V HN 0.759 nan 8.190 nan 0.000 0.439 2151 T N 5.158 119.578 114.554 -0.223 0.000 2.786 2151 T HA 0.647 4.997 4.350 -0.001 0.000 0.283 2151 T C -0.290 174.259 174.700 -0.251 0.000 0.992 2151 T CA -0.051 61.933 62.100 -0.194 0.000 0.954 2151 T CB 0.866 69.653 68.868 -0.134 0.000 0.934 2151 T HN 0.636 nan 8.240 nan 0.000 0.440 2152 I N 3.429 123.832 120.570 -0.279 0.000 2.359 2152 I HA 0.378 4.547 4.170 -0.001 0.000 0.294 2152 I C 0.211 176.205 176.117 -0.205 0.000 0.987 2152 I CA -0.748 60.352 61.300 -0.334 0.000 1.225 2152 I CB 1.339 38.991 38.000 -0.581 0.000 1.366 2152 I HN 0.314 nan 8.210 nan 0.000 0.466 2153 K N 4.129 124.453 120.400 -0.127 0.000 2.265 2153 K HA 0.637 4.957 4.320 -0.001 0.000 0.267 2153 K C -0.589 175.991 176.600 -0.034 0.000 0.994 2153 K CA -0.447 55.797 56.287 -0.071 0.000 0.860 2153 K CB 1.976 34.448 32.500 -0.047 0.000 1.099 2153 K HN 0.534 nan 8.250 nan 0.000 0.448 2154 T N 1.134 115.665 114.554 -0.038 0.000 2.977 2154 T HA 0.168 4.517 4.350 -0.001 0.000 0.345 2154 T C -0.324 174.362 174.700 -0.024 0.000 1.562 2154 T CA -0.691 61.397 62.100 -0.020 0.000 1.090 2154 T CB 1.005 69.865 68.868 -0.014 0.000 1.383 2154 T HN 0.654 nan 8.240 nan 0.000 0.484 2155 N N 1.518 120.213 118.700 -0.010 0.000 2.409 2155 N HA 0.202 4.941 4.740 -0.001 0.000 0.179 2155 N C 0.975 176.496 175.510 0.018 0.000 1.032 2155 N CA 0.522 53.576 53.050 0.007 0.000 0.898 2155 N CB 0.222 38.720 38.487 0.018 0.000 0.971 2155 N HN 0.604 nan 8.380 nan 0.000 0.441 2156 A N 0.508 123.314 122.820 -0.023 0.000 3.202 2156 A HA 0.180 4.499 4.320 -0.001 0.000 0.258 2156 A C -0.021 177.393 177.584 -0.284 0.000 1.572 2156 A CA -0.367 51.615 52.037 -0.092 0.000 1.241 2156 A CB -0.626 18.298 19.000 -0.126 0.000 1.127 2156 A HN 0.396 nan 8.150 nan 0.000 0.648 2157 c N 2.959 121.506 118.600 -0.088 0.000 2.645 2157 c HA 0.531 5.101 4.570 -0.001 0.000 0.451 2157 c C 0.169 174.255 174.090 -0.007 0.000 1.018 2157 c CA -0.129 56.150 56.329 -0.084 0.000 1.180 2157 c CB -2.610 39.883 42.510 -0.028 0.000 1.563 2157 c HN 0.844 nan 8.230 nan 0.000 0.551 2158 H N 0.675 119.759 119.070 0.022 0.000 3.014 2158 H HA 0.435 4.990 4.556 -0.001 0.000 0.337 2158 H C -0.828 174.526 175.328 0.043 0.000 1.320 2158 H CA -0.948 55.116 56.048 0.026 0.000 1.128 2158 H CB -0.117 29.664 29.762 0.031 0.000 1.862 2158 H HN 0.164 nan 8.280 nan 0.000 0.536 2159 N N 0.430 119.248 118.700 0.197 0.000 2.412 2159 N HA 0.276 5.015 4.740 -0.001 0.000 0.258 2159 N C 1.191 176.837 175.510 0.227 0.000 1.236 2159 N CA 1.957 55.096 53.050 0.148 0.000 0.882 2159 N CB 0.911 39.468 38.487 0.117 0.000 1.066 2159 N HN 1.121 nan 8.380 nan 0.000 0.465 2160 G N 0.731 109.638 108.800 0.178 0.000 2.176 2160 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 2160 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 2160 G C 0.534 175.606 174.900 0.286 0.000 0.979 2160 G CA 0.057 45.291 45.100 0.224 0.000 0.641 2160 G HN 0.866 nan 8.290 nan 0.000 0.530 2161 G N 0.195 109.022 108.800 0.045 0.000 2.527 2161 G HA2 0.642 4.602 3.960 -0.001 0.000 0.248 2161 G HA3 0.642 4.602 3.960 -0.001 0.000 0.248 2161 G C 0.673 175.593 174.900 0.034 0.000 1.231 2161 G CA 0.567 45.582 45.100 -0.143 0.000 0.838 2161 G HN 1.194 nan 8.290 nan 0.000 0.570 2162 G N -0.789 107.933 108.800 -0.129 0.000 2.462 2162 G HA2 0.743 4.703 3.960 -0.001 0.000 0.319 2162 G HA3 0.743 4.703 3.960 -0.001 0.000 0.319 2162 G C -0.868 173.874 174.900 -0.263 0.000 1.171 2162 G CA -0.621 44.065 45.100 -0.688 0.000 0.920 2162 G HN 1.033 nan 8.290 nan 0.000 0.499 2163 F N -1.687 117.992 119.950 -0.452 0.000 2.686 2163 F HA 0.680 5.207 4.527 -0.001 0.000 0.311 2163 F C 0.400 176.083 175.800 -0.197 0.000 1.128 2163 F CA -0.580 57.270 58.000 -0.250 0.000 0.946 2163 F CB 1.795 40.678 39.000 -0.195 0.000 1.336 2163 F HN 0.522 nan 8.300 nan 0.000 0.457 2164 S N -1.870 113.812 115.700 -0.030 0.000 2.648 2164 S HA 0.312 4.782 4.470 -0.001 0.000 0.270 2164 S C -0.446 174.209 174.600 0.093 0.000 1.080 2164 S CA -0.290 57.859 58.200 -0.085 0.000 1.159 2164 S CB -0.264 62.879 63.200 -0.095 0.000 1.091 2164 S HN 0.673 nan 8.310 nan 0.000 0.605 2165 E N 1.660 121.947 120.200 0.145 0.000 2.174 2165 E HA 0.605 4.954 4.350 -0.001 0.000 0.282 2165 E C -1.361 175.273 176.600 0.057 0.000 0.992 2165 E CA -0.557 55.893 56.400 0.084 0.000 0.803 2165 E CB 1.973 31.692 29.700 0.032 0.000 1.090 2165 E HN 0.190 nan 8.360 nan 0.000 0.396 2166 V N 4.499 124.395 119.914 -0.030 0.000 2.760 2166 V HA 0.419 4.539 4.120 -0.001 0.000 0.309 2166 V C -0.364 175.533 176.094 -0.328 0.000 1.077 2166 V CA -0.771 61.380 62.300 -0.249 0.000 0.910 2166 V CB 1.849 33.425 31.823 -0.411 0.000 1.008 2166 V HN 0.583 nan 8.190 nan 0.000 0.424 2167 I N 3.786 124.144 120.570 -0.355 0.000 2.377 2167 I HA 0.504 4.673 4.170 -0.001 0.000 0.293 2167 I C -1.183 174.744 176.117 -0.316 0.000 0.987 2167 I CA -0.253 60.917 61.300 -0.217 0.000 1.185 2167 I CB 1.538 39.475 38.000 -0.104 0.000 1.341 2167 I HN 0.448 nan 8.210 nan 0.000 0.455 2168 F N 5.788 125.741 119.950 0.004 0.000 2.375 2168 F HA 0.529 5.056 4.527 -0.001 0.000 0.361 2168 F C 0.463 176.263 175.800 0.001 0.000 1.117 2168 F CA -0.621 57.382 58.000 0.005 0.000 1.037 2168 F CB 0.815 39.823 39.000 0.013 0.000 1.192 2168 F HN 0.347 nan 8.300 nan 0.000 0.452 2169 R N 0.000 120.580 120.500 0.134 0.000 2.786 2169 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 2169 R CA 0.000 56.148 56.100 0.080 0.000 0.921 2169 R CB 0.000 30.320 30.300 0.034 0.000 0.687 2169 R HN 0.000 nan 8.270 nan 0.000 0.535