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 1by4_1_C DATA FIRST_RESID 2132 DATA SEQUENCE KHICAICGDR SSGKHYGVYS CEGCKGFFKR TVRKDLTYTC RDNKDCLIDK DATA SEQUENCE RQRNRCQYCR YQKCLAMGMK REAVQEER 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 2132 K HA 0.000 nan 4.320 nan 0.000 0.000 2132 K C 0.000 176.551 176.600 -0.081 0.000 0.000 2132 K CA 0.000 56.305 56.287 0.031 0.000 0.000 2132 K CB 0.000 32.482 32.500 -0.030 0.000 0.000 2133 H N -1.013 118.061 119.070 0.007 0.000 2.990 2133 H HA 0.831 5.387 4.556 0.000 0.000 0.343 2133 H C -0.286 175.048 175.328 0.011 0.000 1.270 2133 H CA -0.198 55.831 56.048 -0.033 0.000 1.118 2133 H CB 1.592 31.347 29.762 -0.012 0.000 1.861 2133 H HN 0.947 nan 8.280 nan 0.000 0.544 2134 I N -1.875 118.780 120.570 0.142 0.000 3.108 2134 I HA 0.517 4.687 4.170 0.000 0.000 0.312 2134 I C -0.374 175.826 176.117 0.138 0.000 1.095 2134 I CA -1.100 60.262 61.300 0.103 0.000 1.000 2134 I CB 1.532 39.553 38.000 0.037 0.000 1.229 2134 I HN 0.571 nan 8.210 nan 0.000 0.454 2135 C N 2.026 121.395 119.300 0.114 0.000 2.652 2135 C HA 0.671 5.131 4.460 0.000 0.000 0.412 2135 C C 1.655 176.703 174.990 0.096 0.000 1.294 2135 C CA 0.428 59.520 59.018 0.122 0.000 2.127 2135 C CB 0.464 28.268 27.740 0.106 0.000 2.691 2135 C HN 0.952 nan 8.230 nan 0.000 0.615 2136 A N 3.957 126.838 122.820 0.101 0.000 2.115 2136 A HA 0.216 4.536 4.320 0.000 0.000 0.211 2136 A C 1.515 179.134 177.584 0.059 0.000 1.169 2136 A CA 0.654 52.735 52.037 0.073 0.000 0.787 2136 A CB -0.118 18.930 19.000 0.079 0.000 0.858 2136 A HN 0.797 nan 8.150 nan 0.000 0.474 2137 I N -0.749 119.864 120.570 0.072 0.000 3.968 2137 I HA 0.040 4.210 4.170 0.000 0.000 0.328 2137 I C 1.588 177.740 176.117 0.058 0.000 1.290 2137 I CA 0.973 62.314 61.300 0.069 0.000 1.163 2137 I CB -0.486 37.575 38.000 0.101 0.000 1.024 2137 I HN 0.665 nan 8.210 nan 0.000 0.413 2138 C N -1.938 117.396 119.300 0.056 0.000 4.665 2138 C HA 0.573 5.033 4.460 0.000 0.000 0.452 2138 C C 1.495 176.506 174.990 0.035 0.000 1.647 2138 C CA 0.363 59.406 59.018 0.040 0.000 2.146 2138 C CB 0.539 28.302 27.740 0.039 0.000 3.201 2138 C HN 0.532 nan 8.230 nan 0.000 0.626 2139 G N 1.754 110.581 108.800 0.044 0.000 2.132 2139 G HA2 -0.102 3.858 3.960 0.000 0.000 0.228 2139 G HA3 -0.102 3.858 3.960 0.000 0.000 0.228 2139 G C -0.566 174.356 174.900 0.038 0.000 1.000 2139 G CA 0.628 45.748 45.100 0.035 0.000 0.693 2139 G HN 0.821 nan 8.290 nan 0.000 0.515 2140 D N -0.469 119.962 120.400 0.051 0.000 2.277 2140 D HA 0.521 5.161 4.640 0.000 0.000 0.250 2140 D C 0.912 177.253 176.300 0.068 0.000 1.032 2140 D CA -0.933 53.098 54.000 0.052 0.000 0.947 2140 D CB 0.568 41.400 40.800 0.054 0.000 1.159 2140 D HN 0.251 nan 8.370 nan 0.000 0.460 2141 R N 1.105 121.643 120.500 0.062 0.000 2.494 2141 R HA 0.046 4.386 4.340 0.000 0.000 0.291 2141 R C -0.206 176.159 176.300 0.108 0.000 0.953 2141 R CA 0.328 56.474 56.100 0.076 0.000 1.098 2141 R CB 0.148 30.485 30.300 0.062 0.000 0.911 2141 R HN 0.298 nan 8.270 nan 0.000 0.407 2142 S N 1.836 117.622 115.700 0.144 0.000 2.562 2142 S HA 0.127 4.597 4.470 0.000 0.000 0.275 2142 S C 0.972 175.663 174.600 0.152 0.000 1.281 2142 S CA -0.698 57.608 58.200 0.177 0.000 1.045 2142 S CB 1.757 65.109 63.200 0.253 0.000 0.962 2142 S HN 0.661 nan 8.310 nan 0.000 0.503 2143 S N 2.932 118.733 115.700 0.168 0.000 2.329 2143 S HA 0.366 4.836 4.470 0.000 0.000 0.215 2143 S C 0.960 175.536 174.600 -0.040 0.000 1.031 2143 S CA 0.819 59.096 58.200 0.127 0.000 0.985 2143 S CB -0.501 62.904 63.200 0.341 0.000 0.917 2143 S HN 1.052 nan 8.310 nan 0.000 0.441 2144 G N 0.239 108.862 108.800 -0.296 0.000 2.500 2144 G HA2 0.379 4.339 3.960 0.000 0.000 0.299 2144 G HA3 0.379 4.339 3.960 0.000 0.000 0.299 2144 G C -1.919 172.433 174.900 -0.914 0.000 1.242 2144 G CA -0.922 43.861 45.100 -0.528 0.000 0.859 2144 G HN 0.176 nan 8.290 nan 0.000 0.481 2145 K N 0.038 119.809 120.400 -1.048 0.000 2.185 2145 K HA 0.491 4.811 4.320 0.000 0.000 0.271 2145 K C -0.005 176.085 176.600 -0.850 0.000 1.013 2145 K CA -0.601 55.165 56.287 -0.869 0.000 0.943 2145 K CB 1.453 33.532 32.500 -0.702 0.000 0.998 2145 K HN 0.562 nan 8.250 nan 0.000 0.468 2146 H N 0.437 119.298 119.070 -0.348 0.000 2.258 2146 H HA 0.065 4.621 4.556 0.000 0.000 0.250 2146 H C 0.120 174.987 175.328 -0.769 0.000 0.908 2146 H CA 0.734 56.473 56.048 -0.514 0.000 1.096 2146 H CB 0.462 29.986 29.762 -0.398 0.000 1.422 2146 H HN 0.523 nan 8.280 nan 0.000 0.469 2147 Y N 0.546 120.814 120.300 -0.053 0.000 2.617 2147 Y HA 0.449 4.999 4.550 0.000 0.000 0.328 2147 Y C 1.169 176.983 175.900 -0.144 0.000 0.946 2147 Y CA 0.234 58.270 58.100 -0.107 0.000 1.241 2147 Y CB 1.184 39.535 38.460 -0.182 0.000 1.226 2147 Y HN 0.510 nan 8.280 nan 0.000 0.582 2148 G N -0.606 108.140 108.800 -0.090 0.000 2.561 2148 G HA2 -0.248 3.712 3.960 0.000 0.000 0.203 2148 G HA3 -0.248 3.712 3.960 0.000 0.000 0.203 2148 G C -0.333 174.504 174.900 -0.106 0.000 1.101 2148 G CA -0.175 44.874 45.100 -0.084 0.000 0.711 2148 G HN 0.359 nan 8.290 nan 0.000 0.511 2149 V N 1.975 121.837 119.914 -0.087 0.000 2.567 2149 V HA 0.722 4.842 4.120 0.000 0.000 0.289 2149 V C 0.316 176.387 176.094 -0.038 0.000 1.049 2149 V CA -1.134 61.152 62.300 -0.023 0.000 0.969 2149 V CB 0.871 32.690 31.823 -0.007 0.000 0.995 2149 V HN 0.376 nan 8.190 nan 0.000 0.471 2150 Y N 5.143 125.366 120.300 -0.129 0.000 2.632 2150 Y HA 0.299 4.849 4.550 0.000 0.000 0.329 2150 Y C 1.097 176.973 175.900 -0.041 0.000 1.174 2150 Y CA 0.921 58.929 58.100 -0.154 0.000 1.469 2150 Y CB 0.712 39.072 38.460 -0.168 0.000 1.242 2150 Y HN 0.814 nan 8.280 nan 0.000 0.540 2151 S N 1.651 117.423 115.700 0.120 0.000 2.806 2151 S HA 0.648 5.118 4.470 0.000 0.000 0.306 2151 S C -0.837 173.932 174.600 0.281 0.000 1.167 2151 S CA -0.827 57.512 58.200 0.232 0.000 0.847 2151 S CB 0.911 64.289 63.200 0.296 0.000 1.216 2151 S HN 0.815 nan 8.310 nan 0.000 0.532 2152 C N 0.064 119.493 119.300 0.216 0.000 2.531 2152 C HA 0.707 5.167 4.460 0.000 0.000 0.369 2152 C C 1.723 176.749 174.990 0.060 0.000 1.258 2152 C CA -0.537 58.574 59.018 0.154 0.000 1.876 2152 C CB 0.278 28.081 27.740 0.105 0.000 2.256 2152 C HN 0.834 nan 8.230 nan 0.000 0.510 2153 E N 0.801 121.008 120.200 0.010 0.000 2.160 2153 E HA 0.003 4.353 4.350 0.000 0.000 0.195 2153 E C 2.135 178.719 176.600 -0.026 0.000 0.991 2153 E CA 1.955 58.306 56.400 -0.083 0.000 0.810 2153 E CB -0.810 28.874 29.700 -0.027 0.000 0.742 2153 E HN 0.995 nan 8.360 nan 0.000 0.466 2154 G N 0.099 108.923 108.800 0.041 0.000 2.434 2154 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 2154 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 2154 G C 1.928 176.929 174.900 0.169 0.000 1.202 2154 G CA 1.038 46.192 45.100 0.090 0.000 0.788 2154 G HN 0.369 nan 8.290 nan 0.000 0.539 2155 C N 0.583 119.988 119.300 0.176 0.000 2.435 2155 C HA 0.069 4.529 4.460 0.000 0.000 0.279 2155 C C 2.715 177.893 174.990 0.313 0.000 1.321 2155 C CA 0.950 60.135 59.018 0.278 0.000 1.752 2155 C CB -0.598 27.273 27.740 0.218 0.000 1.959 2155 C HN 0.648 nan 8.230 nan 0.000 0.500 2156 K N 1.969 122.472 120.400 0.171 0.000 1.977 2156 K HA -0.121 4.199 4.320 0.000 0.000 0.218 2156 K C 2.090 178.834 176.600 0.240 0.000 1.051 2156 K CA 2.485 58.844 56.287 0.120 0.000 0.953 2156 K CB -1.085 31.200 32.500 -0.357 0.000 0.727 2156 K HN 0.312 nan 8.250 nan 0.000 0.445 2157 G N -0.342 108.535 108.800 0.128 0.000 2.418 2157 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 2157 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 2157 G C 1.520 176.470 174.900 0.084 0.000 1.158 2157 G CA 0.846 46.012 45.100 0.109 0.000 0.771 2157 G HN 0.445 nan 8.290 nan 0.000 0.545 2158 F N 0.410 120.416 119.950 0.093 0.000 2.134 2158 F HA 0.016 4.543 4.527 0.000 0.000 0.299 2158 F C 2.136 177.976 175.800 0.067 0.000 1.097 2158 F CA 1.611 59.651 58.000 0.067 0.000 1.264 2158 F CB -0.176 38.876 39.000 0.087 0.000 1.001 2158 F HN 0.140 nan 8.300 nan 0.000 0.479 2159 F N 1.701 121.535 119.950 -0.193 0.000 2.163 2159 F HA -0.107 4.420 4.527 0.000 0.000 0.297 2159 F C 2.534 178.183 175.800 -0.252 0.000 1.094 2159 F CA 2.016 59.919 58.000 -0.161 0.000 1.290 2159 F CB -0.607 38.485 39.000 0.153 0.000 1.017 2159 F HN 0.008 nan 8.300 nan 0.000 0.483 2160 K N 0.384 120.742 120.400 -0.069 0.000 2.057 2160 K HA -0.197 4.123 4.320 0.000 0.000 0.206 2160 K C 2.350 178.748 176.600 -0.336 0.000 1.050 2160 K CA 1.388 57.542 56.287 -0.222 0.000 0.935 2160 K CB -0.536 32.007 32.500 0.073 0.000 0.715 2160 K HN 0.187 nan 8.250 nan 0.000 0.439 2161 R N 0.251 120.578 120.500 -0.288 0.000 2.117 2161 R HA -0.107 4.233 4.340 0.000 0.000 0.243 2161 R C 1.872 177.917 176.300 -0.424 0.000 1.143 2161 R CA 2.258 58.182 56.100 -0.294 0.000 0.968 2161 R CB -0.333 29.828 30.300 -0.231 0.000 0.863 2161 R HN 0.454 nan 8.270 nan 0.000 0.444 2162 T N -0.640 113.502 114.554 -0.687 0.000 2.904 2162 T HA -0.043 4.307 4.350 0.000 0.000 0.267 2162 T C 1.816 176.134 174.700 -0.636 0.000 1.059 2162 T CA 1.138 62.771 62.100 -0.778 0.000 1.137 2162 T CB 0.003 68.066 68.868 -1.342 0.000 0.879 2162 T HN 0.039 nan 8.240 nan 0.000 0.467 2163 V N 1.315 120.843 119.914 -0.643 0.000 2.535 2163 V HA -0.005 4.115 4.120 0.000 0.000 0.246 2163 V C 2.654 178.566 176.094 -0.303 0.000 1.045 2163 V CA 0.775 62.800 62.300 -0.458 0.000 1.058 2163 V CB -0.534 30.996 31.823 -0.488 0.000 0.689 2163 V HN 0.209 nan 8.190 nan 0.000 0.461 2164 R N 2.245 122.571 120.500 -0.290 0.000 2.117 2164 R HA -0.103 4.237 4.340 0.000 0.000 0.243 2164 R C 0.842 177.048 176.300 -0.157 0.000 1.143 2164 R CA 1.136 57.123 56.100 -0.189 0.000 0.968 2164 R CB -0.540 29.662 30.300 -0.163 0.000 0.863 2164 R HN 0.696 nan 8.270 nan 0.000 0.444 2165 K N 0.654 120.945 120.400 -0.183 0.000 2.664 2165 K HA 0.212 4.532 4.320 0.000 0.000 0.234 2165 K C -1.304 175.191 176.600 -0.175 0.000 0.980 2165 K CA -0.664 55.535 56.287 -0.147 0.000 0.996 2165 K CB 1.355 33.784 32.500 -0.119 0.000 1.190 2165 K HN -0.313 nan 8.250 nan 0.000 0.479 2166 D N 3.712 124.018 120.400 -0.157 0.000 2.999 2166 D HA -0.067 4.573 4.640 0.000 0.000 0.276 2166 D C -0.749 175.452 176.300 -0.164 0.000 1.481 2166 D CA 0.607 54.511 54.000 -0.160 0.000 1.095 2166 D CB -0.088 40.645 40.800 -0.111 0.000 1.165 2166 D HN 0.492 nan 8.370 nan 0.000 0.599 2167 L N 0.892 121.986 121.223 -0.216 0.000 2.381 2167 L HA 0.798 5.138 4.340 0.000 0.000 0.268 2167 L C 0.169 176.884 176.870 -0.258 0.000 0.997 2167 L CA -0.929 53.778 54.840 -0.221 0.000 0.818 2167 L CB 1.883 43.831 42.059 -0.185 0.000 1.310 2167 L HN 0.078 nan 8.230 nan 0.000 0.416 2168 T N -1.780 112.579 114.554 -0.325 0.000 2.858 2168 T HA 0.808 5.158 4.350 0.000 0.000 0.285 2168 T C -0.970 173.351 174.700 -0.632 0.000 1.052 2168 T CA -0.589 61.363 62.100 -0.247 0.000 1.009 2168 T CB 1.376 70.206 68.868 -0.064 0.000 1.241 2168 T HN 0.588 nan 8.240 nan 0.000 0.542 2169 Y N -1.348 119.079 120.300 0.213 0.000 2.655 2169 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 2169 Y C -0.066 176.010 175.900 0.292 0.000 1.154 2169 Y CA -0.988 57.263 58.100 0.251 0.000 1.055 2169 Y CB 2.651 41.285 38.460 0.289 0.000 1.295 2169 Y HN 0.810 nan 8.280 nan 0.000 0.465 2170 T N 1.344 116.120 114.554 0.370 0.000 2.930 2170 T HA 0.224 4.574 4.350 0.000 0.000 0.313 2170 T C -0.849 173.862 174.700 0.019 0.000 1.019 2170 T CA -0.407 61.743 62.100 0.085 0.000 1.004 2170 T CB -0.315 68.583 68.868 0.049 0.000 0.987 2170 T HN 0.844 nan 8.240 nan 0.000 0.456 2171 C N 5.340 124.503 119.300 -0.229 0.000 2.431 2171 C HA 0.084 4.544 4.460 0.000 0.000 0.397 2171 C C 2.249 177.203 174.990 -0.061 0.000 1.436 2171 C CA 0.243 59.181 59.018 -0.132 0.000 1.596 2171 C CB -0.308 27.265 27.740 -0.279 0.000 2.550 2171 C HN 1.130 nan 8.230 nan 0.000 0.596 2172 R N 2.440 122.933 120.500 -0.011 0.000 2.112 2172 R HA -0.109 4.231 4.340 0.000 0.000 0.242 2172 R C 1.824 178.112 176.300 -0.020 0.000 1.137 2172 R CA 2.892 58.988 56.100 -0.006 0.000 0.944 2172 R CB -0.258 30.040 30.300 -0.002 0.000 0.857 2172 R HN 0.901 nan 8.270 nan 0.000 0.435 2173 D N -2.592 117.790 120.400 -0.029 0.000 2.323 2173 D HA 0.079 4.719 4.640 0.000 0.000 0.218 2173 D C 0.744 177.014 176.300 -0.050 0.000 0.973 2173 D CA 0.660 54.642 54.000 -0.031 0.000 0.890 2173 D CB 0.252 41.040 40.800 -0.020 0.000 1.011 2173 D HN 0.133 nan 8.370 nan 0.000 0.499 2174 N N -1.416 117.237 118.700 -0.078 0.000 2.609 2174 N HA 0.017 4.757 4.740 0.000 0.000 0.353 2174 N C -0.203 175.193 175.510 -0.189 0.000 0.565 2174 N CA 0.188 53.172 53.050 -0.110 0.000 1.543 2174 N CB 0.872 39.322 38.487 -0.061 0.000 1.565 2174 N HN -0.223 nan 8.380 nan 0.000 1.799 2175 K N 0.424 120.762 120.400 -0.104 0.000 2.598 2175 K HA 0.119 4.439 4.320 0.000 0.000 0.169 2175 K C -1.570 175.053 176.600 0.038 0.000 1.370 2175 K CA -0.000 56.257 56.287 -0.049 0.000 1.121 2175 K CB 0.691 33.188 32.500 -0.005 0.000 1.178 2175 K HN 0.273 nan 8.250 nan 0.000 0.536 2176 D N 1.593 121.999 120.400 0.009 0.000 2.359 2176 D HA 0.106 4.746 4.640 0.000 0.000 0.250 2176 D C -0.086 176.234 176.300 0.034 0.000 1.264 2176 D CA 0.398 54.410 54.000 0.021 0.000 0.911 2176 D CB 0.599 41.401 40.800 0.004 0.000 1.056 2176 D HN 0.030 nan 8.370 nan 0.000 0.499 2177 C N 2.107 121.436 119.300 0.048 0.000 3.241 2177 C HA 0.334 4.794 4.460 0.000 0.000 0.348 2177 C C -0.942 174.070 174.990 0.036 0.000 1.180 2177 C CA -0.857 58.188 59.018 0.045 0.000 1.273 2177 C CB 1.740 29.522 27.740 0.070 0.000 1.620 2177 C HN 0.618 nan 8.230 nan 0.000 0.510 2178 L N 3.945 125.181 121.223 0.021 0.000 2.366 2178 L HA 0.684 5.024 4.340 0.000 0.000 0.266 2178 L C -1.031 175.843 176.870 0.006 0.000 1.010 2178 L CA 0.063 54.912 54.840 0.014 0.000 0.879 2178 L CB 0.474 42.538 42.059 0.009 0.000 1.228 2178 L HN 0.545 nan 8.230 nan 0.000 0.439 2179 I N 5.373 125.948 120.570 0.008 0.000 2.308 2179 I HA 0.327 4.497 4.170 0.000 0.000 0.293 2179 I C 0.124 176.243 176.117 0.003 0.000 1.078 2179 I CA 0.059 61.358 61.300 -0.003 0.000 1.292 2179 I CB 0.245 38.243 38.000 -0.003 0.000 1.423 2179 I HN 0.580 nan 8.210 nan 0.000 0.493 2180 D N 5.279 125.678 120.400 -0.002 0.000 2.727 2180 D HA 0.268 4.908 4.640 0.000 0.000 0.264 2180 D C 0.341 176.642 176.300 0.001 0.000 1.101 2180 D CA -0.773 53.229 54.000 0.004 0.000 1.122 2180 D CB 0.869 41.671 40.800 0.003 0.000 1.390 2180 D HN 0.186 nan 8.370 nan 0.000 0.606 2181 K N -0.486 119.918 120.400 0.006 0.000 2.569 2181 K HA 0.177 4.498 4.320 0.000 0.000 0.193 2181 K C 1.270 177.869 176.600 -0.000 0.000 1.026 2181 K CA 0.550 56.841 56.287 0.007 0.000 1.093 2181 K CB 0.018 32.527 32.500 0.015 0.000 0.849 2181 K HN 0.223 nan 8.250 nan 0.000 0.509 2182 R N 0.089 120.586 120.500 -0.006 0.000 2.215 2182 R HA 0.162 4.502 4.340 0.000 0.000 0.190 2182 R C 0.699 176.988 176.300 -0.017 0.000 0.968 2182 R CA 0.352 56.446 56.100 -0.009 0.000 1.122 2182 R CB 0.433 30.730 30.300 -0.006 0.000 1.151 2182 R HN 0.270 nan 8.270 nan 0.000 0.582 2183 Q N 1.439 121.227 119.800 -0.020 0.000 2.201 2183 Q HA 0.090 4.430 4.340 0.000 0.000 0.217 2183 Q C 1.181 177.153 176.000 -0.047 0.000 0.860 2183 Q CA -0.034 55.751 55.803 -0.029 0.000 0.984 2183 Q CB 0.821 29.546 28.738 -0.021 0.000 1.095 2183 Q HN 0.340 nan 8.270 nan 0.000 0.477 2184 R N 0.099 120.568 120.500 -0.052 0.000 2.148 2184 R HA -0.052 4.288 4.340 0.000 0.000 0.227 2184 R C 0.661 176.871 176.300 -0.149 0.000 1.103 2184 R CA 1.590 57.641 56.100 -0.083 0.000 0.983 2184 R CB -0.267 29.997 30.300 -0.060 0.000 0.874 2184 R HN 0.140 nan 8.270 nan 0.000 0.451 2185 N N 0.137 118.763 118.700 -0.124 0.000 2.398 2185 N HA 0.038 4.778 4.740 0.000 0.000 0.188 2185 N C 1.409 176.837 175.510 -0.138 0.000 1.122 2185 N CA -0.051 52.907 53.050 -0.154 0.000 0.866 2185 N CB 0.172 38.599 38.487 -0.100 0.000 0.970 2185 N HN 0.240 nan 8.380 nan 0.000 0.462 2186 R N 0.115 120.553 120.500 -0.102 0.000 2.070 2186 R HA 0.071 4.411 4.340 0.000 0.000 0.227 2186 R C 0.073 176.320 176.300 -0.089 0.000 1.147 2186 R CA 1.020 57.074 56.100 -0.076 0.000 0.924 2186 R CB -0.313 29.959 30.300 -0.046 0.000 0.827 2186 R HN 0.210 nan 8.270 nan 0.000 0.431 2187 C N 1.314 120.567 119.300 -0.078 0.000 2.239 2187 C HA 0.286 4.746 4.460 0.000 0.000 0.323 2187 C C 1.145 176.078 174.990 -0.096 0.000 1.205 2187 C CA -0.776 58.214 59.018 -0.046 0.000 1.584 2187 C CB 0.673 28.438 27.740 0.043 0.000 2.201 2187 C HN 0.591 nan 8.230 nan 0.000 0.475 2188 Q N 2.529 122.218 119.800 -0.184 0.000 2.123 2188 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 2188 Q C 1.372 177.433 176.000 0.101 0.000 0.966 2188 Q CA 1.658 57.299 55.803 -0.271 0.000 0.845 2188 Q CB 0.004 28.468 28.738 -0.456 0.000 0.907 2188 Q HN 0.993 nan 8.270 nan 0.000 0.439 2189 Y N 0.799 121.153 120.300 0.090 0.000 2.006 2189 Y HA -0.367 4.183 4.550 0.000 0.000 0.266 2189 Y C 2.358 178.399 175.900 0.235 0.000 1.133 2189 Y CA 1.879 60.145 58.100 0.278 0.000 1.098 2189 Y CB -0.807 37.785 38.460 0.219 0.000 0.969 2189 Y HN 0.081 nan 8.280 nan 0.000 0.482 2190 C N 1.529 121.042 119.300 0.356 0.000 2.403 2190 C HA -0.205 4.255 4.460 0.000 0.000 0.277 2190 C C 2.831 177.844 174.990 0.038 0.000 1.248 2190 C CA 1.602 60.723 59.018 0.173 0.000 1.762 2190 C CB -1.622 26.285 27.740 0.279 0.000 2.014 2190 C HN 0.663 nan 8.230 nan 0.000 0.486 2191 R N -0.529 119.985 120.500 0.024 0.000 2.096 2191 R HA -0.185 4.155 4.340 0.000 0.000 0.235 2191 R C 2.268 178.721 176.300 0.255 0.000 1.127 2191 R CA 1.706 57.799 56.100 -0.011 0.000 0.968 2191 R CB -0.543 29.549 30.300 -0.348 0.000 0.861 2191 R HN 0.612 nan 8.270 nan 0.000 0.440 2192 Y N 1.080 121.550 120.300 0.284 0.000 2.314 2192 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 2192 Y C 1.757 177.744 175.900 0.145 0.000 1.129 2192 Y CA 1.269 59.628 58.100 0.431 0.000 1.201 2192 Y CB -0.072 38.583 38.460 0.326 0.000 0.999 2192 Y HN 0.093 nan 8.280 nan 0.000 0.541 2193 Q N 0.292 119.990 119.800 -0.169 0.000 2.311 2193 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 2193 Q C 2.102 178.022 176.000 -0.134 0.000 0.954 2193 Q CA 0.936 56.554 55.803 -0.307 0.000 0.885 2193 Q CB -0.077 28.399 28.738 -0.438 0.000 0.963 2193 Q HN 0.316 nan 8.270 nan 0.000 0.471 2194 K N -1.014 119.366 120.400 -0.034 0.000 2.243 2194 K HA 0.006 4.326 4.320 0.000 0.000 0.201 2194 K C 1.666 178.275 176.600 0.015 0.000 1.051 2194 K CA 0.448 56.737 56.287 0.003 0.000 0.970 2194 K CB 0.063 32.582 32.500 0.031 0.000 0.755 2194 K HN 0.248 nan 8.250 nan 0.000 0.465 2195 C N 0.785 120.121 119.300 0.061 0.000 2.432 2195 C HA -0.044 4.416 4.460 0.000 0.000 0.277 2195 C C 1.890 176.868 174.990 -0.021 0.000 1.249 2195 C CA 0.449 59.526 59.018 0.098 0.000 1.725 2195 C CB -0.448 27.525 27.740 0.389 0.000 2.028 2195 C HN 0.381 nan 8.230 nan 0.000 0.477 2196 L N 0.511 121.675 121.223 -0.098 0.000 2.855 2196 L HA 0.179 4.519 4.340 0.000 0.000 0.245 2196 L C 1.297 178.111 176.870 -0.092 0.000 1.276 2196 L CA 0.262 55.019 54.840 -0.139 0.000 1.118 2196 L CB -0.329 41.527 42.059 -0.338 0.000 1.444 2196 L HN 0.412 nan 8.230 nan 0.000 0.440 2197 A N -1.496 121.291 122.820 -0.055 0.000 1.999 2197 A HA 0.145 4.465 4.320 0.000 0.000 0.190 2197 A C 1.466 179.038 177.584 -0.020 0.000 1.737 2197 A CA -0.123 51.895 52.037 -0.032 0.000 1.257 2197 A CB 0.064 19.051 19.000 -0.021 0.000 1.401 2197 A HN 0.278 nan 8.150 nan 0.000 0.430 2198 M N -0.189 119.399 119.600 -0.020 0.000 2.558 2198 M HA 0.287 4.767 4.480 0.000 0.000 0.255 2198 M C 1.225 177.510 176.300 -0.026 0.000 1.113 2198 M CA 1.140 56.433 55.300 -0.012 0.000 1.097 2198 M CB 0.462 33.063 32.600 0.002 0.000 1.426 2198 M HN 1.039 nan 8.290 nan 0.000 0.488 2199 G N 0.005 108.777 108.800 -0.048 0.000 2.145 2199 G HA2 -0.173 3.787 3.960 0.000 0.000 0.176 2199 G HA3 -0.173 3.787 3.960 0.000 0.000 0.176 2199 G C 0.024 174.857 174.900 -0.113 0.000 1.013 2199 G CA -0.466 44.600 45.100 -0.056 0.000 0.689 2199 G HN 0.319 nan 8.290 nan 0.000 0.506 2200 M N 0.244 119.701 119.600 -0.238 0.000 2.188 2200 M HA 0.334 4.814 4.480 0.000 0.000 0.354 2200 M C 0.263 176.375 176.300 -0.314 0.000 1.342 2200 M CA 0.241 55.215 55.300 -0.543 0.000 1.117 2200 M CB 0.784 32.525 32.600 -1.431 0.000 1.670 2200 M HN -0.004 nan 8.290 nan 0.000 0.466 2201 K N 2.537 122.877 120.400 -0.100 0.000 2.234 2201 K HA 0.233 4.553 4.320 0.000 0.000 0.277 2201 K C 0.536 177.292 176.600 0.260 0.000 1.038 2201 K CA -0.262 56.086 56.287 0.102 0.000 0.888 2201 K CB 0.984 33.529 32.500 0.075 0.000 1.091 2201 K HN 0.364 nan 8.250 nan 0.000 0.467 2202 R N 1.261 121.969 120.500 0.347 0.000 2.200 2202 R HA -0.106 4.234 4.340 0.000 0.000 0.234 2202 R C 1.045 177.386 176.300 0.069 0.000 1.127 2202 R CA 1.098 57.328 56.100 0.217 0.000 0.989 2202 R CB -0.022 30.333 30.300 0.092 0.000 0.869 2202 R HN 0.557 nan 8.270 nan 0.000 0.459 2203 E N 0.549 120.799 120.200 0.083 0.000 2.158 2203 E HA 0.009 4.359 4.350 0.000 0.000 0.191 2203 E C 1.783 178.428 176.600 0.074 0.000 0.982 2203 E CA 1.178 57.611 56.400 0.055 0.000 0.823 2203 E CB -0.164 29.567 29.700 0.053 0.000 0.766 2203 E HN 0.365 nan 8.360 nan 0.000 0.468 2204 A N 0.807 123.701 122.820 0.124 0.000 2.248 2204 A HA -0.005 4.315 4.320 0.000 0.000 0.210 2204 A C 2.068 179.825 177.584 0.289 0.000 1.174 2204 A CA 0.775 52.950 52.037 0.229 0.000 0.750 2204 A CB -0.032 19.162 19.000 0.323 0.000 0.780 2204 A HN 0.110 nan 8.150 nan 0.000 0.478 2205 V N -1.768 118.159 119.914 0.022 0.000 3.137 2205 V HA 0.034 4.154 4.120 0.000 0.000 0.236 2205 V C 1.118 177.183 176.094 -0.048 0.000 1.260 2205 V CA 0.216 62.424 62.300 -0.153 0.000 1.244 2205 V CB -0.438 31.150 31.823 -0.393 0.000 1.016 2205 V HN 0.465 nan 8.190 nan 0.000 0.477 2206 Q N 1.289 121.069 119.800 -0.034 0.000 3.254 2206 Q HA 0.110 4.450 4.340 0.000 0.000 0.315 2206 Q C 1.175 177.175 176.000 0.001 0.000 1.405 2206 Q CA -0.026 55.762 55.803 -0.024 0.000 0.966 2206 Q CB 0.248 28.970 28.738 -0.027 0.000 1.706 2206 Q HN 0.549 nan 8.270 nan 0.000 0.525 2207 E N 1.037 121.243 120.200 0.010 0.000 2.201 2207 E HA 0.016 4.366 4.350 0.000 0.000 0.193 2207 E C -0.190 176.411 176.600 0.002 0.000 0.957 2207 E CA 0.721 57.129 56.400 0.013 0.000 0.858 2207 E CB 0.711 30.425 29.700 0.023 0.000 0.816 2207 E HN 0.421 nan 8.360 nan 0.000 0.475 2208 E N -2.236 117.962 120.200 -0.003 0.000 2.389 2208 E HA 0.367 4.718 4.350 0.000 0.000 0.281 2208 E C -0.949 175.640 176.600 -0.019 0.000 1.111 2208 E CA -0.158 56.235 56.400 -0.012 0.000 0.869 2208 E CB 1.081 30.777 29.700 -0.007 0.000 1.259 2208 E HN 0.082 nan 8.360 nan 0.000 0.434 2209 R N 0.000 120.483 120.500 -0.029 0.000 2.786 2209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2209 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 2209 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 2209 R HN 0.000 nan 8.270 nan 0.000 0.535