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 3hob_1_A DATA FIRST_RESID 2173 DATA SEQUENCE ScSMPLGMES KAISDAQITA SSYFTNMFAT WSPSKARLHL QGRSNAWRPQ DATA SEQUENCE VNNPKEWLQV DFQKTMKVTG VTTQGVKSLL TSMYVKEFLI SSSQDGHQWT DATA SEQUENCE LFFQNGKVKV FQGNQDSFTP VVNSLDPPLL TRYLRIHPQS WVHQIALRME DATA SEQUENCE VLGcEA 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 2173 S HA 0.000 nan 4.470 nan 0.000 0.327 2173 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2173 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2173 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2174 c N 2.086 120.681 118.600 -0.008 0.000 3.401 2174 c HA 0.797 5.420 4.570 0.088 0.000 0.204 2174 c C 0.801 174.881 174.090 -0.018 0.000 1.522 2174 c CA 0.166 56.485 56.329 -0.017 0.000 1.409 2174 c CB -0.805 41.695 42.510 -0.016 0.000 1.967 2174 c HN 0.586 nan 8.230 nan 0.000 0.496 2175 S N 2.814 118.505 115.700 -0.016 0.000 3.093 2175 S HA 0.302 4.824 4.470 0.088 0.000 0.251 2175 S C 0.077 174.669 174.600 -0.012 0.000 0.905 2175 S CA -0.446 57.748 58.200 -0.011 0.000 1.124 2175 S CB -0.334 62.867 63.200 0.001 0.000 1.124 2175 S HN 0.793 nan 8.310 nan 0.000 0.574 2176 M N 1.143 120.730 119.600 -0.021 0.000 2.216 2176 M HA 0.583 5.116 4.480 0.088 0.000 0.356 2176 M C -2.817 173.469 176.300 -0.023 0.000 1.205 2176 M CA -1.818 53.471 55.300 -0.018 0.000 1.122 2176 M CB -0.273 32.314 32.600 -0.022 0.000 1.571 2176 M HN -0.155 nan 8.290 nan 0.000 0.464 2177 P HA 0.023 nan 4.420 nan 0.000 0.264 2177 P C -0.013 177.277 177.300 -0.016 0.000 1.183 2177 P CA 0.251 63.349 63.100 -0.003 0.000 0.763 2177 P CB 0.452 32.161 31.700 0.015 0.000 0.807 2178 L N 1.962 123.175 121.223 -0.017 0.000 2.592 2178 L HA 0.242 4.635 4.340 0.088 0.000 0.227 2178 L C 1.402 178.285 176.870 0.022 0.000 1.127 2178 L CA 0.764 55.585 54.840 -0.032 0.000 0.884 2178 L CB -0.361 41.632 42.059 -0.110 0.000 1.065 2178 L HN 0.744 nan 8.230 nan 0.000 0.457 2179 G N -1.569 107.250 108.800 0.033 0.000 2.155 2179 G HA2 -0.200 3.813 3.960 0.088 0.000 0.130 2179 G HA3 -0.200 3.813 3.960 0.088 0.000 0.130 2179 G C 0.749 175.672 174.900 0.038 0.000 1.027 2179 G CA -0.177 44.943 45.100 0.034 0.000 0.705 2179 G HN -0.085 nan 8.290 nan 0.000 0.496 2180 M N 0.502 120.127 119.600 0.041 0.000 2.064 2180 M HA 0.043 4.575 4.480 0.088 0.000 0.260 2180 M C 2.091 178.407 176.300 0.026 0.000 1.073 2180 M CA 2.214 57.530 55.300 0.027 0.000 1.124 2180 M CB -1.095 31.516 32.600 0.017 0.000 1.326 2180 M HN 0.495 nan 8.290 nan 0.000 0.410 2181 E N 0.578 120.800 120.200 0.036 0.000 2.072 2181 E HA -0.156 4.247 4.350 0.088 0.000 0.191 2181 E C 1.948 178.572 176.600 0.040 0.000 0.985 2181 E CA 1.867 58.297 56.400 0.050 0.000 0.801 2181 E CB 0.097 29.848 29.700 0.085 0.000 0.750 2181 E HN 0.511 nan 8.360 nan 0.000 0.452 2182 S N -0.124 115.595 115.700 0.032 0.000 2.453 2182 S HA -0.072 4.451 4.470 0.088 0.000 0.231 2182 S C 0.812 175.422 174.600 0.017 0.000 1.005 2182 S CA 0.936 59.150 58.200 0.023 0.000 0.949 2182 S CB -0.160 63.051 63.200 0.018 0.000 0.774 2182 S HN 0.362 nan 8.310 nan 0.000 0.510 2183 K N -0.545 119.865 120.400 0.017 0.000 3.423 2183 K HA -0.173 4.200 4.320 0.088 0.000 0.306 2183 K C 1.085 177.691 176.600 0.010 0.000 1.331 2183 K CA 0.480 56.774 56.287 0.011 0.000 0.905 2183 K CB -2.210 30.294 32.500 0.006 0.000 1.332 2183 K HN 0.496 nan 8.250 nan 0.000 0.473 2184 A N 0.755 123.584 122.820 0.014 0.000 1.933 2184 A HA -0.023 4.350 4.320 0.088 0.000 0.218 2184 A C 1.021 178.618 177.584 0.022 0.000 1.175 2184 A CA 0.973 53.019 52.037 0.015 0.000 0.628 2184 A CB -0.185 18.824 19.000 0.015 0.000 0.814 2184 A HN 0.363 nan 8.150 nan 0.000 0.444 2185 I N 2.058 122.646 120.570 0.030 0.000 2.363 2185 I HA 0.100 4.322 4.170 0.088 0.000 0.292 2185 I C 0.696 176.816 176.117 0.005 0.000 1.075 2185 I CA -0.384 60.934 61.300 0.030 0.000 1.333 2185 I CB 0.847 38.877 38.000 0.050 0.000 1.415 2185 I HN 0.324 nan 8.210 nan 0.000 0.502 2186 S N 3.402 119.101 115.700 -0.002 0.000 2.593 2186 S HA 0.106 4.629 4.470 0.088 0.000 0.269 2186 S C 0.813 175.400 174.600 -0.022 0.000 1.334 2186 S CA -0.699 57.494 58.200 -0.010 0.000 1.015 2186 S CB 1.276 64.471 63.200 -0.009 0.000 0.912 2186 S HN 0.548 nan 8.310 nan 0.000 0.541 2187 D N 1.750 122.135 120.400 -0.025 0.000 2.158 2187 D HA -0.107 4.585 4.640 0.088 0.000 0.197 2187 D C 2.154 178.430 176.300 -0.041 0.000 0.995 2187 D CA 1.898 55.876 54.000 -0.038 0.000 0.846 2187 D CB -0.877 39.899 40.800 -0.039 0.000 0.941 2187 D HN 0.751 nan 8.370 nan 0.000 0.456 2188 A N 0.486 123.290 122.820 -0.028 0.000 2.019 2188 A HA -0.212 4.161 4.320 0.088 0.000 0.219 2188 A C 2.006 179.577 177.584 -0.021 0.000 1.164 2188 A CA 1.265 53.290 52.037 -0.019 0.000 0.644 2188 A CB -0.526 18.469 19.000 -0.008 0.000 0.805 2188 A HN 0.251 nan 8.150 nan 0.000 0.449 2189 Q N -0.908 118.872 119.800 -0.035 0.000 2.472 2189 Q HA 0.195 4.588 4.340 0.088 0.000 0.208 2189 Q C -0.466 175.489 176.000 -0.074 0.000 0.958 2189 Q CA 0.274 56.043 55.803 -0.055 0.000 0.932 2189 Q CB 0.065 28.765 28.738 -0.064 0.000 1.007 2189 Q HN 0.684 nan 8.270 nan 0.000 0.508 2190 I N 0.975 121.503 120.570 -0.070 0.000 2.389 2190 I HA 0.281 4.504 4.170 0.088 0.000 0.288 2190 I C -0.068 175.994 176.117 -0.093 0.000 0.999 2190 I CA -0.599 60.641 61.300 -0.100 0.000 1.129 2190 I CB 1.795 39.727 38.000 -0.114 0.000 1.288 2190 I HN -0.085 nan 8.210 nan 0.000 0.444 2191 T N 2.350 116.854 114.554 -0.083 0.000 2.838 2191 T HA 0.953 5.356 4.350 0.088 0.000 0.292 2191 T C -0.729 173.903 174.700 -0.114 0.000 1.113 2191 T CA -0.883 61.193 62.100 -0.040 0.000 1.008 2191 T CB 2.380 71.300 68.868 0.088 0.000 1.259 2191 T HN 0.762 nan 8.240 nan 0.000 0.520 2192 A N 0.272 123.002 122.820 -0.151 0.000 2.602 2192 A HA 0.739 5.112 4.320 0.088 0.000 0.290 2192 A C 1.041 178.132 177.584 -0.822 0.000 1.114 2192 A CA -0.117 51.627 52.037 -0.488 0.000 0.683 2192 A CB 0.809 19.503 19.000 -0.510 0.000 1.281 2192 A HN 1.500 nan 8.150 nan 0.000 0.416 2193 S N 0.006 114.793 115.700 -1.523 0.000 2.399 2193 S HA 0.160 4.682 4.470 0.088 0.000 0.231 2193 S C 0.897 175.223 174.600 -0.456 0.000 1.022 2193 S CA 1.464 58.864 58.200 -1.334 0.000 0.983 2193 S CB -0.640 61.678 63.200 -1.471 0.000 0.803 2193 S HN 2.365 nan 8.310 nan 0.000 0.480 2194 S N -0.554 115.045 115.700 -0.169 0.000 2.636 2194 S HA 0.667 5.190 4.470 0.088 0.000 0.268 2194 S C -1.413 173.362 174.600 0.291 0.000 1.159 2194 S CA -0.977 57.211 58.200 -0.020 0.000 0.815 2194 S CB 0.887 64.018 63.200 -0.115 0.000 1.130 2194 S HN 0.951 nan 8.310 nan 0.000 0.471 2195 Y N -1.160 119.195 120.300 0.092 0.000 2.581 2195 Y HA 0.767 5.369 4.550 0.087 0.000 0.337 2195 Y C -1.351 174.598 175.900 0.082 0.000 1.108 2195 Y CA -1.757 56.428 58.100 0.140 0.000 1.033 2195 Y CB 0.624 39.265 38.460 0.301 0.000 1.318 2195 Y HN 0.796 nan 8.280 nan 0.000 0.459 2196 F N 2.644 122.636 119.950 0.070 0.000 2.445 2196 F HA 0.557 5.136 4.527 0.087 0.000 0.359 2196 F C -0.002 175.924 175.800 0.211 0.000 1.101 2196 F CA 0.581 58.593 58.000 0.020 0.000 1.177 2196 F CB 0.772 39.712 39.000 -0.101 0.000 1.110 2196 F HN 0.776 nan 8.300 nan 0.000 0.522 2197 T N 5.764 120.235 114.554 -0.139 0.000 2.933 2197 T HA 0.448 4.851 4.350 0.088 0.000 0.305 2197 T C -1.347 173.290 174.700 -0.105 0.000 1.092 2197 T CA -0.665 61.462 62.100 0.046 0.000 1.008 2197 T CB 0.867 69.772 68.868 0.061 0.000 1.102 2197 T HN 0.651 nan 8.240 nan 0.000 0.469 2198 N N 2.586 121.322 118.700 0.059 0.000 2.455 2198 N HA 0.392 5.185 4.740 0.088 0.000 0.278 2198 N C 0.948 176.458 175.510 -0.001 0.000 1.291 2198 N CA -0.820 52.259 53.050 0.048 0.000 0.780 2198 N CB 1.823 40.442 38.487 0.219 0.000 1.520 2198 N HN 0.634 nan 8.380 nan 0.000 0.486 2199 M N 0.114 119.688 119.600 -0.044 0.000 2.108 2199 M HA -0.150 4.382 4.480 0.088 0.000 0.257 2199 M C 0.413 176.478 176.300 -0.391 0.000 1.071 2199 M CA 2.081 57.258 55.300 -0.204 0.000 1.093 2199 M CB -0.079 32.431 32.600 -0.151 0.000 1.345 2199 M HN 0.490 nan 8.290 nan 0.000 0.403 2200 F N -0.918 119.068 119.950 0.061 0.000 2.678 2200 F HA 0.353 4.933 4.527 0.088 0.000 0.291 2200 F C 0.758 176.585 175.800 0.046 0.000 1.123 2200 F CA 0.161 58.192 58.000 0.052 0.000 1.395 2200 F CB 0.348 39.377 39.000 0.048 0.000 1.121 2200 F HN -0.002 nan 8.300 nan 0.000 0.592 2201 A N -0.751 122.195 122.820 0.209 0.000 2.549 2201 A HA 0.701 5.074 4.320 0.088 0.000 0.297 2201 A C -0.808 176.852 177.584 0.127 0.000 1.061 2201 A CA -0.439 51.645 52.037 0.079 0.000 0.690 2201 A CB 0.869 19.875 19.000 0.010 0.000 1.287 2201 A HN -0.091 nan 8.150 nan 0.000 0.402 2202 T N 1.420 115.963 114.554 -0.019 0.000 2.809 2202 T HA 0.433 4.836 4.350 0.088 0.000 0.284 2202 T C -1.203 173.506 174.700 0.015 0.000 0.992 2202 T CA 0.200 62.383 62.100 0.139 0.000 0.957 2202 T CB 0.362 69.307 68.868 0.129 0.000 0.942 2202 T HN 0.532 nan 8.240 nan 0.000 0.439 2203 W N 3.721 125.163 121.300 0.237 0.000 1.818 2203 W HA 0.380 5.092 4.660 0.086 0.000 0.334 2203 W C 0.894 177.514 176.519 0.168 0.000 0.753 2203 W CA -0.793 56.637 57.345 0.142 0.000 1.826 2203 W CB -0.059 29.433 29.460 0.055 0.000 2.001 2203 W HN 0.640 nan 8.180 nan 0.000 0.324 2204 S N 0.081 115.872 115.700 0.152 0.000 2.592 2204 S HA 0.276 4.799 4.470 0.088 0.000 0.271 2204 S C -1.399 173.233 174.600 0.053 0.000 1.326 2204 S CA -1.049 57.045 58.200 -0.176 0.000 1.024 2204 S CB 1.664 64.598 63.200 -0.443 0.000 0.921 2204 S HN 0.027 nan 8.310 nan 0.000 0.527 2205 P HA -0.159 nan 4.420 nan 0.000 0.217 2205 P C 1.573 178.830 177.300 -0.073 0.000 1.151 2205 P CA 1.819 64.867 63.100 -0.086 0.000 0.849 2205 P CB -0.338 31.207 31.700 -0.258 0.000 0.787 2206 S N -1.460 114.186 115.700 -0.090 0.000 2.547 2206 S HA -0.050 4.473 4.470 0.088 0.000 0.235 2206 S C 1.498 176.087 174.600 -0.018 0.000 0.980 2206 S CA 0.691 58.855 58.200 -0.061 0.000 0.941 2206 S CB -0.779 62.377 63.200 -0.073 0.000 0.763 2206 S HN 0.108 nan 8.310 nan 0.000 0.532 2207 K N 1.445 121.859 120.400 0.024 0.000 2.444 2207 K HA 0.304 4.676 4.320 0.088 0.000 0.193 2207 K C 0.864 177.519 176.600 0.092 0.000 1.024 2207 K CA 0.561 56.880 56.287 0.053 0.000 1.077 2207 K CB -0.208 32.333 32.500 0.069 0.000 0.833 2207 K HN 0.480 nan 8.250 nan 0.000 0.517 2208 A N 2.272 125.147 122.820 0.090 0.000 3.033 2208 A HA 0.110 4.482 4.320 0.088 0.000 0.250 2208 A C -0.185 177.415 177.584 0.028 0.000 1.633 2208 A CA -0.159 51.934 52.037 0.093 0.000 1.290 2208 A CB -0.424 18.623 19.000 0.078 0.000 1.048 2208 A HN 0.080 nan 8.150 nan 0.000 0.648 2209 R N 0.196 120.715 120.500 0.031 0.000 2.393 2209 R HA 0.386 4.779 4.340 0.088 0.000 0.315 2209 R C -0.845 175.458 176.300 0.004 0.000 0.952 2209 R CA -0.998 55.111 56.100 0.014 0.000 0.842 2209 R CB 1.610 31.923 30.300 0.021 0.000 1.163 2209 R HN 0.416 nan 8.270 nan 0.000 0.450 2210 L N 4.415 125.618 121.223 -0.032 0.000 2.593 2210 L HA -0.173 4.220 4.340 0.088 0.000 0.287 2210 L C 0.655 177.490 176.870 -0.058 0.000 1.243 2210 L CA 1.314 56.074 54.840 -0.134 0.000 0.890 2210 L CB -0.270 41.689 42.059 -0.168 0.000 1.134 2210 L HN 0.753 nan 8.230 nan 0.000 0.502 2211 H N 0.765 119.863 119.070 0.047 0.000 3.141 2211 H HA -0.243 4.366 4.556 0.088 0.000 0.260 2211 H C 0.241 175.595 175.328 0.043 0.000 1.132 2211 H CA 0.772 56.849 56.048 0.048 0.000 1.171 2211 H CB -1.663 28.122 29.762 0.039 0.000 1.274 2211 H HN 0.426 nan 8.280 nan 0.000 0.329 2212 L N 2.187 123.475 121.223 0.108 0.000 2.456 2212 L HA 0.162 4.554 4.340 0.088 0.000 0.272 2212 L C 0.449 177.362 176.870 0.072 0.000 1.189 2212 L CA 0.643 55.529 54.840 0.077 0.000 0.846 2212 L CB 0.725 42.815 42.059 0.051 0.000 1.111 2212 L HN 0.063 nan 8.230 nan 0.000 0.475 2213 Q N 3.236 123.065 119.800 0.049 0.000 2.399 2213 Q HA 0.870 5.263 4.340 0.088 0.000 0.276 2213 Q C -0.096 175.908 176.000 0.005 0.000 1.098 2213 Q CA -0.223 55.603 55.803 0.037 0.000 0.827 2213 Q CB 1.944 30.705 28.738 0.038 0.000 1.386 2213 Q HN 1.013 nan 8.270 nan 0.000 0.443 2214 G N 0.495 109.292 108.800 -0.006 0.000 2.347 2214 G HA2 -0.107 3.906 3.960 0.088 0.000 0.341 2214 G HA3 -0.107 3.906 3.960 0.088 0.000 0.341 2214 G C 0.046 174.904 174.900 -0.071 0.000 1.287 2214 G CA -0.382 44.695 45.100 -0.039 0.000 0.984 2214 G HN 0.387 nan 8.290 nan 0.000 0.526 2215 R N 0.103 120.536 120.500 -0.112 0.000 2.061 2215 R HA 0.007 4.400 4.340 0.088 0.000 0.230 2215 R C 1.621 177.716 176.300 -0.342 0.000 1.140 2215 R CA 2.258 58.270 56.100 -0.145 0.000 0.940 2215 R CB -0.867 29.361 30.300 -0.120 0.000 0.839 2215 R HN 1.051 nan 8.270 nan 0.000 0.429 2216 S N 1.873 117.225 115.700 -0.581 0.000 2.222 2216 S HA 0.173 4.696 4.470 0.088 0.000 0.173 2216 S C -0.242 173.888 174.600 -0.783 0.000 1.466 2216 S CA -0.921 56.445 58.200 -1.391 0.000 1.184 2216 S CB 0.055 62.328 63.200 -1.544 0.000 1.168 2216 S HN 0.343 nan 8.310 nan 0.000 0.475 2217 N N 1.463 119.953 118.700 -0.350 0.000 2.758 2217 N HA 0.496 5.289 4.740 0.088 0.000 0.293 2217 N C -0.208 175.387 175.510 0.143 0.000 1.273 2217 N CA -0.348 52.674 53.050 -0.047 0.000 1.022 2217 N CB 0.358 38.847 38.487 0.003 0.000 1.334 2217 N HN 0.639 nan 8.380 nan 0.000 0.519 2218 A N -0.465 122.522 122.820 0.279 0.000 2.601 2218 A HA 0.445 4.817 4.320 0.088 0.000 0.291 2218 A C -2.117 175.749 177.584 0.470 0.000 1.075 2218 A CA -1.080 51.179 52.037 0.370 0.000 0.671 2218 A CB 0.426 19.648 19.000 0.369 0.000 1.277 2218 A HN 0.333 nan 8.150 nan 0.000 0.417 2219 W N 1.835 123.233 121.300 0.164 0.000 2.266 2219 W HA 0.658 5.375 4.660 0.095 0.000 0.317 2219 W C 0.041 176.613 176.519 0.088 0.000 1.310 2219 W CA 0.099 57.522 57.345 0.130 0.000 1.207 2219 W CB 0.511 29.984 29.460 0.021 0.000 1.199 2219 W HN 0.635 nan 8.180 nan 0.000 0.544 2220 R N 7.517 127.673 120.500 -0.573 0.000 2.621 2220 R HA 0.418 4.811 4.340 0.088 0.000 0.292 2220 R C -2.238 173.372 176.300 -1.150 0.000 0.969 2220 R CA -1.951 53.541 56.100 -1.015 0.000 0.887 2220 R CB 2.023 31.824 30.300 -0.833 0.000 1.180 2220 R HN 0.272 nan 8.270 nan 0.000 0.450 2221 P HA 0.004 nan 4.420 nan 0.000 0.274 2221 P C -0.232 176.916 177.300 -0.252 0.000 1.256 2221 P CA -0.209 62.542 63.100 -0.582 0.000 0.795 2221 P CB 0.979 32.354 31.700 -0.541 0.000 1.038 2222 Q N 0.694 120.408 119.800 -0.144 0.000 2.167 2222 Q HA -0.018 4.374 4.340 0.088 0.000 0.202 2222 Q C 0.397 176.345 176.000 -0.088 0.000 0.970 2222 Q CA 1.377 57.109 55.803 -0.119 0.000 0.855 2222 Q CB -0.589 28.027 28.738 -0.204 0.000 0.911 2222 Q HN 0.416 nan 8.270 nan 0.000 0.438 2223 V N -1.624 118.205 119.914 -0.143 0.000 2.962 2223 V HA 0.583 4.756 4.120 0.088 0.000 0.313 2223 V C -0.803 175.147 176.094 -0.239 0.000 1.099 2223 V CA -1.300 60.917 62.300 -0.137 0.000 0.971 2223 V CB 2.052 33.818 31.823 -0.096 0.000 1.028 2223 V HN 0.025 nan 8.190 nan 0.000 0.430 2224 N N 3.515 122.067 118.700 -0.245 0.000 2.420 2224 N HA 0.473 5.265 4.740 0.088 0.000 0.249 2224 N C -0.901 174.479 175.510 -0.217 0.000 1.033 2224 N CA -0.074 52.701 53.050 -0.459 0.000 0.944 2224 N CB 1.215 39.411 38.487 -0.484 0.000 1.113 2224 N HN 1.051 nan 8.380 nan 0.000 0.502 2225 N N 0.229 118.761 118.700 -0.280 0.000 2.598 2225 N HA 0.343 5.136 4.740 0.088 0.000 0.263 2225 N C -2.967 172.590 175.510 0.077 0.000 1.254 2225 N CA -1.308 51.779 53.050 0.061 0.000 0.863 2225 N CB 1.288 39.812 38.487 0.061 0.000 1.586 2225 N HN -0.033 nan 8.380 nan 0.000 0.491 2226 P HA 0.029 nan 4.420 nan 0.000 0.244 2226 P C -0.162 177.269 177.300 0.218 0.000 1.211 2226 P CA 0.835 64.107 63.100 0.286 0.000 0.760 2226 P CB 0.104 31.969 31.700 0.275 0.000 0.961 2227 K N -0.772 119.725 120.400 0.162 0.000 2.387 2227 K HA 0.110 4.483 4.320 0.088 0.000 0.203 2227 K C 0.242 176.946 176.600 0.172 0.000 1.030 2227 K CA -0.078 56.324 56.287 0.190 0.000 1.099 2227 K CB 0.540 33.122 32.500 0.136 0.000 0.863 2227 K HN 0.144 nan 8.250 nan 0.000 0.529 2228 E N 1.246 121.504 120.200 0.095 0.000 2.343 2228 E HA 0.160 4.562 4.350 0.088 0.000 0.269 2228 E C -0.325 176.350 176.600 0.125 0.000 1.047 2228 E CA -0.163 56.237 56.400 -0.000 0.000 0.874 2228 E CB 0.846 30.549 29.700 0.006 0.000 1.033 2228 E HN 0.176 nan 8.360 nan 0.000 0.409 2229 W N 1.894 123.202 121.300 0.013 0.000 3.127 2229 W HA 0.524 5.247 4.660 0.106 0.000 0.330 2229 W C -1.544 174.604 176.519 -0.617 0.000 1.187 2229 W CA -1.052 56.096 57.345 -0.328 0.000 1.198 2229 W CB 0.489 29.591 29.460 -0.596 0.000 1.408 2229 W HN 0.272 nan 8.180 nan 0.000 0.529 2230 L N 2.679 123.589 121.223 -0.523 0.000 2.317 2230 L HA 0.469 4.862 4.340 0.088 0.000 0.281 2230 L C -0.318 176.393 176.870 -0.265 0.000 1.024 2230 L CA -0.377 54.024 54.840 -0.732 0.000 0.810 2230 L CB 1.836 43.268 42.059 -1.044 0.000 1.240 2230 L HN 0.579 nan 8.230 nan 0.000 0.427 2231 Q N 3.496 123.206 119.800 -0.149 0.000 2.337 2231 Q HA 0.655 5.048 4.340 0.088 0.000 0.270 2231 Q C -2.011 173.916 176.000 -0.122 0.000 1.043 2231 Q CA -0.773 54.972 55.803 -0.097 0.000 0.794 2231 Q CB 2.204 30.931 28.738 -0.018 0.000 1.281 2231 Q HN 0.573 nan 8.270 nan 0.000 0.446 2232 V N 3.099 122.904 119.914 -0.181 0.000 2.459 2232 V HA 0.283 4.455 4.120 0.088 0.000 0.295 2232 V C -0.793 175.041 176.094 -0.433 0.000 1.029 2232 V CA -0.701 61.415 62.300 -0.307 0.000 0.874 2232 V CB 1.778 33.350 31.823 -0.417 0.000 0.985 2232 V HN 0.787 nan 8.190 nan 0.000 0.438 2233 D N 2.820 122.991 120.400 -0.381 0.000 2.392 2233 D HA 0.369 5.062 4.640 0.088 0.000 0.228 2233 D C 0.483 176.501 176.300 -0.470 0.000 1.074 2233 D CA -0.355 53.319 54.000 -0.543 0.000 0.838 2233 D CB 0.916 41.495 40.800 -0.367 0.000 1.067 2233 D HN 0.376 nan 8.370 nan 0.000 0.511 2234 F N 2.011 121.821 119.950 -0.233 0.000 2.604 2234 F HA -0.024 4.537 4.527 0.056 0.000 0.298 2234 F C 1.752 177.456 175.800 -0.159 0.000 1.131 2234 F CA 0.059 57.967 58.000 -0.155 0.000 1.457 2234 F CB -0.059 38.870 39.000 -0.118 0.000 1.095 2234 F HN 0.422 nan 8.300 nan 0.000 0.574 2235 Q N 0.118 119.850 119.800 -0.113 0.000 2.416 2235 Q HA -0.266 4.127 4.340 0.088 0.000 0.235 2235 Q C -0.225 175.748 176.000 -0.045 0.000 0.773 2235 Q CA 1.385 57.129 55.803 -0.099 0.000 1.286 2235 Q CB -1.716 26.993 28.738 -0.049 0.000 1.556 2235 Q HN 0.672 nan 8.270 nan 0.000 0.650 2236 K N -2.286 118.106 120.400 -0.014 0.000 2.672 2236 K HA 0.494 4.867 4.320 0.088 0.000 0.295 2236 K C -1.070 175.546 176.600 0.027 0.000 1.042 2236 K CA -0.814 55.472 56.287 -0.001 0.000 0.869 2236 K CB 0.836 33.335 32.500 -0.002 0.000 1.541 2236 K HN -0.133 nan 8.250 nan 0.000 0.396 2237 T N 2.060 116.621 114.554 0.012 0.000 2.851 2237 T HA 0.317 4.720 4.350 0.088 0.000 0.298 2237 T C -0.068 174.616 174.700 -0.027 0.000 0.977 2237 T CA -0.284 61.827 62.100 0.018 0.000 1.126 2237 T CB 0.116 68.991 68.868 0.012 0.000 0.916 2237 T HN 0.294 nan 8.240 nan 0.000 0.529 2238 M N 2.389 121.953 119.600 -0.060 0.000 2.644 2238 M HA 0.447 4.980 4.480 0.088 0.000 0.304 2238 M C -0.185 176.030 176.300 -0.142 0.000 1.215 2238 M CA -1.066 54.113 55.300 -0.202 0.000 0.871 2238 M CB 2.258 34.508 32.600 -0.584 0.000 1.740 2238 M HN 0.466 nan 8.290 nan 0.000 0.464 2239 K N 1.684 121.998 120.400 -0.142 0.000 2.281 2239 K HA 0.545 4.918 4.320 0.088 0.000 0.272 2239 K C -1.538 175.002 176.600 -0.099 0.000 1.048 2239 K CA -0.289 55.952 56.287 -0.076 0.000 0.898 2239 K CB 0.722 33.195 32.500 -0.045 0.000 1.128 2239 K HN 0.508 nan 8.250 nan 0.000 0.460 2240 V N 4.511 124.392 119.914 -0.055 0.000 2.370 2240 V HA 0.130 4.302 4.120 0.088 0.000 0.279 2240 V C 1.025 177.111 176.094 -0.013 0.000 1.029 2240 V CA -0.358 61.909 62.300 -0.054 0.000 0.870 2240 V CB 1.195 33.017 31.823 -0.002 0.000 0.984 2240 V HN 1.008 nan 8.190 nan 0.000 0.451 2241 T N 0.570 115.109 114.554 -0.024 0.000 2.990 2241 T HA 0.482 4.885 4.350 0.088 0.000 0.250 2241 T C 0.656 175.352 174.700 -0.006 0.000 1.041 2241 T CA 0.436 62.538 62.100 0.002 0.000 1.010 2241 T CB 0.747 69.618 68.868 0.004 0.000 1.003 2241 T HN 0.977 nan 8.240 nan 0.000 0.499 2242 G N 0.744 109.525 108.800 -0.032 0.000 2.576 2242 G HA2 0.535 4.548 3.960 0.088 0.000 0.290 2242 G HA3 0.535 4.548 3.960 0.088 0.000 0.290 2242 G C -1.698 173.167 174.900 -0.058 0.000 1.442 2242 G CA -0.219 44.855 45.100 -0.043 0.000 0.792 2242 G HN 0.839 nan 8.290 nan 0.000 0.491 2243 V N -2.379 117.492 119.914 -0.071 0.000 2.876 2243 V HA 0.955 5.128 4.120 0.088 0.000 0.312 2243 V C -0.362 175.713 176.094 -0.032 0.000 1.085 2243 V CA -0.866 61.393 62.300 -0.068 0.000 0.945 2243 V CB 1.589 33.336 31.823 -0.127 0.000 1.017 2243 V HN 0.931 nan 8.190 nan 0.000 0.428 2244 T N 2.479 117.009 114.554 -0.042 0.000 2.824 2244 T HA 0.779 5.181 4.350 0.088 0.000 0.282 2244 T C -0.075 174.584 174.700 -0.067 0.000 0.993 2244 T CA -0.309 61.773 62.100 -0.029 0.000 0.967 2244 T CB 1.566 70.419 68.868 -0.025 0.000 0.960 2244 T HN 1.242 nan 8.240 nan 0.000 0.441 2245 T N 1.008 115.533 114.554 -0.048 0.000 2.907 2245 T HA 0.743 5.146 4.350 0.088 0.000 0.292 2245 T C -0.989 173.680 174.700 -0.051 0.000 1.043 2245 T CA -0.919 61.136 62.100 -0.074 0.000 1.003 2245 T CB 2.146 70.951 68.868 -0.105 0.000 1.084 2245 T HN 0.520 nan 8.240 nan 0.000 0.483 2246 Q N 0.026 119.797 119.800 -0.049 0.000 2.423 2246 Q HA 0.633 5.026 4.340 0.088 0.000 0.278 2246 Q C 0.149 176.163 176.000 0.024 0.000 1.097 2246 Q CA -1.148 54.632 55.803 -0.038 0.000 0.809 2246 Q CB 2.504 31.202 28.738 -0.067 0.000 1.391 2246 Q HN 1.015 nan 8.270 nan 0.000 0.428 2247 G N 0.074 108.905 108.800 0.052 0.000 2.574 2247 G HA2 0.581 4.594 3.960 0.088 0.000 0.248 2247 G HA3 0.581 4.594 3.960 0.088 0.000 0.248 2247 G C -1.091 173.884 174.900 0.124 0.000 1.422 2247 G CA -0.227 44.950 45.100 0.127 0.000 1.051 2247 G HN 0.384 nan 8.290 nan 0.000 0.560 2248 V N -1.162 118.840 119.914 0.147 0.000 3.147 2248 V HA 0.644 4.817 4.120 0.088 0.000 0.306 2248 V C -1.300 174.899 176.094 0.174 0.000 1.209 2248 V CA -0.996 61.406 62.300 0.170 0.000 1.023 2248 V CB 2.388 34.342 31.823 0.219 0.000 1.059 2248 V HN 0.686 nan 8.190 nan 0.000 0.435 2249 K N 2.674 123.189 120.400 0.192 0.000 2.339 2249 K HA 0.610 4.982 4.320 0.088 0.000 0.264 2249 K C 0.177 176.891 176.600 0.189 0.000 0.986 2249 K CA -0.141 56.249 56.287 0.172 0.000 0.866 2249 K CB 1.466 34.063 32.500 0.162 0.000 1.103 2249 K HN 0.939 nan 8.250 nan 0.000 0.441 2250 S N 3.432 119.232 115.700 0.167 0.000 2.552 2250 S HA 0.202 4.725 4.470 0.088 0.000 0.271 2250 S C 1.351 176.030 174.600 0.133 0.000 1.168 2250 S CA -0.548 57.789 58.200 0.229 0.000 1.026 2250 S CB 0.265 63.577 63.200 0.188 0.000 1.120 2250 S HN 0.637 nan 8.310 nan 0.000 0.514 2251 L N -0.051 121.244 121.223 0.119 0.000 2.072 2251 L HA -0.023 4.369 4.340 0.088 0.000 0.205 2251 L C 2.036 178.928 176.870 0.036 0.000 1.079 2251 L CA 0.661 55.540 54.840 0.066 0.000 0.752 2251 L CB -0.478 41.615 42.059 0.056 0.000 0.906 2251 L HN 0.535 nan 8.230 nan 0.000 0.436 2252 L N -1.316 119.921 121.223 0.022 0.000 2.115 2252 L HA 0.085 4.478 4.340 0.088 0.000 0.200 2252 L C 1.372 178.223 176.870 -0.031 0.000 1.094 2252 L CA 1.310 56.142 54.840 -0.014 0.000 0.769 2252 L CB -1.684 40.356 42.059 -0.032 0.000 0.931 2252 L HN 0.289 nan 8.230 nan 0.000 0.455 2253 T N -2.057 112.467 114.554 -0.050 0.000 2.949 2253 T HA 0.546 4.948 4.350 0.088 0.000 0.287 2253 T C 0.115 174.838 174.700 0.038 0.000 1.034 2253 T CA -0.602 61.459 62.100 -0.064 0.000 1.018 2253 T CB 2.010 70.775 68.868 -0.171 0.000 1.135 2253 T HN 0.234 nan 8.240 nan 0.000 0.532 2254 S N 0.760 116.542 115.700 0.138 0.000 2.578 2254 S HA 0.735 5.257 4.470 0.088 0.000 0.283 2254 S C -0.532 174.216 174.600 0.247 0.000 1.195 2254 S CA -0.954 57.376 58.200 0.217 0.000 1.050 2254 S CB 0.239 63.613 63.200 0.290 0.000 1.012 2254 S HN 0.763 nan 8.310 nan 0.000 0.511 2255 M N 2.844 122.549 119.600 0.175 0.000 2.324 2255 M HA 0.516 5.049 4.480 0.088 0.000 0.288 2255 M C -1.702 174.683 176.300 0.141 0.000 1.097 2255 M CA -0.526 54.801 55.300 0.045 0.000 0.928 2255 M CB 2.241 34.775 32.600 -0.110 0.000 1.648 2255 M HN 0.924 nan 8.290 nan 0.000 0.460 2256 Y N -0.340 119.972 120.300 0.020 0.000 2.592 2256 Y HA 0.793 5.395 4.550 0.087 0.000 0.334 2256 Y C -1.536 174.425 175.900 0.103 0.000 1.136 2256 Y CA -1.508 56.611 58.100 0.033 0.000 1.042 2256 Y CB 0.678 39.145 38.460 0.011 0.000 1.325 2256 Y HN 0.315 nan 8.280 nan 0.000 0.457 2257 V N 3.393 123.480 119.914 0.288 0.000 2.498 2257 V HA 0.250 4.422 4.120 0.088 0.000 0.279 2257 V C 0.572 176.892 176.094 0.376 0.000 1.048 2257 V CA -0.470 62.016 62.300 0.309 0.000 0.967 2257 V CB 1.301 33.286 31.823 0.271 0.000 0.988 2257 V HN 0.943 nan 8.190 nan 0.000 0.473 2258 K N 2.372 122.963 120.400 0.319 0.000 2.166 2258 K HA 0.210 4.582 4.320 0.088 0.000 0.201 2258 K C 0.258 177.000 176.600 0.237 0.000 1.052 2258 K CA 0.727 57.174 56.287 0.266 0.000 0.969 2258 K CB 0.411 33.001 32.500 0.150 0.000 0.761 2258 K HN 0.703 nan 8.250 nan 0.000 0.459 2259 E N -0.447 119.912 120.200 0.265 0.000 2.343 2259 E HA 0.316 4.719 4.350 0.088 0.000 0.278 2259 E C -1.496 175.319 176.600 0.358 0.000 0.910 2259 E CA -0.715 55.807 56.400 0.204 0.000 0.757 2259 E CB 1.985 31.746 29.700 0.100 0.000 1.218 2259 E HN -0.038 nan 8.360 nan 0.000 0.435 2260 F N 0.002 120.096 119.950 0.240 0.000 2.662 2260 F HA 0.684 5.259 4.527 0.080 0.000 0.312 2260 F C -1.818 174.189 175.800 0.346 0.000 1.113 2260 F CA -1.195 56.966 58.000 0.268 0.000 0.951 2260 F CB 0.815 39.950 39.000 0.225 0.000 1.344 2260 F HN 0.238 nan 8.300 nan 0.000 0.462 2261 L N 2.005 123.557 121.223 0.549 0.000 2.313 2261 L HA 0.690 5.082 4.340 0.088 0.000 0.268 2261 L C -0.706 176.560 176.870 0.661 0.000 1.010 2261 L CA -1.093 54.047 54.840 0.501 0.000 0.814 2261 L CB 2.068 44.279 42.059 0.252 0.000 1.304 2261 L HN 0.623 nan 8.230 nan 0.000 0.441 2262 I N 0.594 121.518 120.570 0.589 0.000 2.530 2262 I HA 0.446 4.669 4.170 0.088 0.000 0.297 2262 I C -0.227 176.160 176.117 0.450 0.000 1.011 2262 I CA -0.133 61.449 61.300 0.470 0.000 1.107 2262 I CB 2.225 40.378 38.000 0.255 0.000 1.285 2262 I HN 0.784 nan 8.210 nan 0.000 0.436 2263 S N 3.605 119.571 115.700 0.442 0.000 2.634 2263 S HA 0.881 5.404 4.470 0.088 0.000 0.296 2263 S C -0.640 174.248 174.600 0.481 0.000 1.104 2263 S CA -0.579 57.879 58.200 0.429 0.000 0.920 2263 S CB 2.103 65.532 63.200 0.383 0.000 1.111 2263 S HN 0.674 nan 8.310 nan 0.000 0.493 2264 S N 0.059 116.060 115.700 0.501 0.000 2.618 2264 S HA 0.875 5.398 4.470 0.088 0.000 0.277 2264 S C -0.861 173.767 174.600 0.047 0.000 1.138 2264 S CA -0.716 57.699 58.200 0.359 0.000 0.844 2264 S CB 1.418 64.784 63.200 0.276 0.000 1.127 2264 S HN 1.418 nan 8.310 nan 0.000 0.474 2265 S N -0.287 115.264 115.700 -0.248 0.000 2.548 2265 S HA 0.344 4.867 4.470 0.088 0.000 0.278 2265 S C -0.251 174.223 174.600 -0.210 0.000 1.150 2265 S CA -0.501 57.334 58.200 -0.608 0.000 0.907 2265 S CB 1.725 63.772 63.200 -1.922 0.000 1.108 2265 S HN 0.647 nan 8.310 nan 0.000 0.459 2266 Q N 1.783 121.496 119.800 -0.144 0.000 2.137 2266 Q HA 0.005 4.397 4.340 0.088 0.000 0.198 2266 Q C 0.824 176.859 176.000 0.058 0.000 0.960 2266 Q CA 1.735 57.535 55.803 -0.005 0.000 0.847 2266 Q CB -0.080 28.650 28.738 -0.015 0.000 0.915 2266 Q HN 0.901 nan 8.270 nan 0.000 0.448 2267 D N -2.657 117.685 120.400 -0.097 0.000 2.441 2267 D HA 0.151 4.844 4.640 0.088 0.000 0.210 2267 D C 1.112 177.270 176.300 -0.237 0.000 1.102 2267 D CA 0.754 54.739 54.000 -0.025 0.000 0.840 2267 D CB 0.270 41.073 40.800 0.004 0.000 0.990 2267 D HN 0.205 nan 8.370 nan 0.000 0.505 2268 G N 0.012 108.259 108.800 -0.922 0.000 2.199 2268 G HA2 -0.363 3.649 3.960 0.088 0.000 0.254 2268 G HA3 -0.363 3.649 3.960 0.088 0.000 0.254 2268 G C 0.842 175.329 174.900 -0.689 0.000 0.982 2268 G CA 0.731 45.087 45.100 -1.240 0.000 0.632 2268 G HN 0.525 nan 8.290 nan 0.000 0.529 2269 H N -0.740 118.083 119.070 -0.411 0.000 2.426 2269 H HA 0.347 4.953 4.556 0.083 0.000 0.286 2269 H C 1.372 176.618 175.328 -0.138 0.000 0.990 2269 H CA 0.789 56.756 56.048 -0.135 0.000 1.237 2269 H CB 0.376 30.088 29.762 -0.082 0.000 1.466 2269 H HN 0.373 nan 8.280 nan 0.000 0.525 2270 Q N 1.026 120.716 119.800 -0.184 0.000 2.390 2270 Q HA 0.142 4.534 4.340 0.088 0.000 0.249 2270 Q C -1.560 174.242 176.000 -0.331 0.000 0.996 2270 Q CA -0.583 55.140 55.803 -0.133 0.000 0.899 2270 Q CB 0.539 29.230 28.738 -0.078 0.000 1.216 2270 Q HN 0.286 nan 8.270 nan 0.000 0.465 2271 W N 2.348 123.626 121.300 -0.037 0.000 2.469 2271 W HA 0.398 5.131 4.660 0.121 0.000 0.320 2271 W C -0.325 176.208 176.519 0.022 0.000 1.086 2271 W CA -0.390 56.936 57.345 -0.033 0.000 1.211 2271 W CB 1.959 31.366 29.460 -0.087 0.000 1.298 2271 W HN 0.352 nan 8.180 nan 0.000 0.525 2272 T N 3.340 118.056 114.554 0.269 0.000 2.848 2272 T HA 0.500 4.903 4.350 0.088 0.000 0.285 2272 T C -0.270 174.610 174.700 0.301 0.000 0.995 2272 T CA -0.874 61.373 62.100 0.246 0.000 0.970 2272 T CB 0.990 69.967 68.868 0.181 0.000 0.976 2272 T HN 0.134 nan 8.240 nan 0.000 0.441 2273 L N 2.203 123.592 121.223 0.275 0.000 2.467 2273 L HA 0.363 4.756 4.340 0.088 0.000 0.270 2273 L C 0.039 177.105 176.870 0.326 0.000 1.205 2273 L CA -0.564 54.409 54.840 0.221 0.000 0.828 2273 L CB 0.276 42.344 42.059 0.015 0.000 1.101 2273 L HN 0.611 nan 8.230 nan 0.000 0.479 2274 F N 1.997 122.040 119.950 0.155 0.000 2.420 2274 F HA 0.403 4.958 4.527 0.047 0.000 0.352 2274 F C -0.471 175.360 175.800 0.051 0.000 1.108 2274 F CA -0.253 57.879 58.000 0.220 0.000 1.162 2274 F CB 0.421 39.604 39.000 0.306 0.000 1.118 2274 F HN 0.040 nan 8.300 nan 0.000 0.510 2275 F N 4.204 123.843 119.950 -0.517 0.000 2.458 2275 F HA 0.528 5.099 4.527 0.073 0.000 0.330 2275 F C -0.265 175.219 175.800 -0.528 0.000 1.082 2275 F CA -0.510 57.264 58.000 -0.376 0.000 0.995 2275 F CB 1.866 40.719 39.000 -0.245 0.000 1.170 2275 F HN 0.429 nan 8.300 nan 0.000 0.478 2276 Q N 2.035 121.781 119.800 -0.090 0.000 2.327 2276 Q HA 0.291 4.684 4.340 0.088 0.000 0.265 2276 Q C -1.067 174.925 176.000 -0.013 0.000 0.993 2276 Q CA -0.644 55.122 55.803 -0.061 0.000 0.885 2276 Q CB 1.252 29.980 28.738 -0.017 0.000 1.379 2276 Q HN 0.687 nan 8.270 nan 0.000 0.408 2277 N N 2.238 120.938 118.700 0.000 0.000 2.738 2277 N HA -0.176 4.616 4.740 0.088 0.000 0.249 2277 N C 0.181 175.710 175.510 0.032 0.000 1.047 2277 N CA 1.582 54.636 53.050 0.007 0.000 0.707 2277 N CB -1.304 37.181 38.487 -0.005 0.000 0.937 2277 N HN 1.071 nan 8.380 nan 0.000 0.545 2278 G N -0.080 108.755 108.800 0.058 0.000 2.450 2278 G HA2 -0.338 3.674 3.960 0.088 0.000 0.302 2278 G HA3 -0.338 3.674 3.960 0.088 0.000 0.302 2278 G C 0.046 175.065 174.900 0.197 0.000 0.957 2278 G CA 1.383 46.549 45.100 0.109 0.000 1.005 2278 G HN 0.912 nan 8.290 nan 0.000 0.514 2279 K N -1.896 118.628 120.400 0.206 0.000 2.532 2279 K HA 0.652 5.025 4.320 0.088 0.000 0.265 2279 K C -0.350 176.126 176.600 -0.207 0.000 0.948 2279 K CA -1.286 55.052 56.287 0.084 0.000 0.842 2279 K CB 1.807 34.305 32.500 -0.002 0.000 1.392 2279 K HN 0.043 nan 8.250 nan 0.000 0.436 2280 V N 2.401 121.999 119.914 -0.527 0.000 2.557 2280 V HA -0.012 4.161 4.120 0.088 0.000 0.301 2280 V C 0.526 176.402 176.094 -0.364 0.000 1.026 2280 V CA 0.078 61.940 62.300 -0.731 0.000 1.137 2280 V CB 0.335 31.808 31.823 -0.584 0.000 0.917 2280 V HN 0.590 nan 8.190 nan 0.000 0.484 2281 K N 4.528 124.747 120.400 -0.301 0.000 2.349 2281 K HA 0.223 4.595 4.320 0.088 0.000 0.288 2281 K C -0.750 175.575 176.600 -0.459 0.000 1.058 2281 K CA -0.044 56.021 56.287 -0.371 0.000 0.953 2281 K CB 1.019 33.292 32.500 -0.378 0.000 0.997 2281 K HN 0.468 nan 8.250 nan 0.000 0.477 2282 V N 7.068 126.738 119.914 -0.407 0.000 2.320 2282 V HA 0.235 4.408 4.120 0.088 0.000 0.265 2282 V C -0.001 175.842 176.094 -0.418 0.000 1.048 2282 V CA -0.635 61.489 62.300 -0.293 0.000 0.865 2282 V CB -0.353 31.375 31.823 -0.159 0.000 1.043 2282 V HN 0.451 nan 8.190 nan 0.000 0.474 2283 F N 2.737 122.456 119.950 -0.385 0.000 2.399 2283 F HA 0.377 4.951 4.527 0.079 0.000 0.342 2283 F C 0.961 176.482 175.800 -0.466 0.000 1.106 2283 F CA -0.267 57.398 58.000 -0.557 0.000 1.196 2283 F CB 0.697 39.004 39.000 -1.155 0.000 1.163 2283 F HN 0.355 nan 8.300 nan 0.000 0.547 2284 Q N 2.297 122.058 119.800 -0.065 0.000 2.296 2284 Q HA 0.345 4.738 4.340 0.088 0.000 0.257 2284 Q C 0.457 176.517 176.000 0.100 0.000 0.942 2284 Q CA -0.175 55.635 55.803 0.011 0.000 0.939 2284 Q CB 1.724 30.472 28.738 0.016 0.000 1.198 2284 Q HN 0.957 nan 8.270 nan 0.000 0.429 2285 G N 2.911 111.829 108.800 0.196 0.000 3.387 2285 G HA2 0.161 4.173 3.960 0.088 0.000 0.195 2285 G HA3 0.161 4.173 3.960 0.088 0.000 0.195 2285 G C 0.176 175.174 174.900 0.163 0.000 1.853 2285 G CA -0.214 45.073 45.100 0.310 0.000 0.879 2285 G HN 0.460 nan 8.290 nan 0.000 0.651 2286 N N 0.200 118.997 118.700 0.162 0.000 2.489 2286 N HA 0.303 5.096 4.740 0.088 0.000 0.284 2286 N C 0.196 175.621 175.510 -0.142 0.000 1.158 2286 N CA -0.111 52.928 53.050 -0.018 0.000 0.965 2286 N CB 1.930 40.390 38.487 -0.046 0.000 1.195 2286 N HN 0.451 nan 8.380 nan 0.000 0.506 2287 Q N -0.281 119.254 119.800 -0.441 0.000 2.164 2287 Q HA 0.129 4.522 4.340 0.088 0.000 0.226 2287 Q C -0.880 174.529 176.000 -0.984 0.000 0.813 2287 Q CA -0.042 55.467 55.803 -0.490 0.000 0.978 2287 Q CB 0.722 29.317 28.738 -0.237 0.000 1.149 2287 Q HN 0.671 nan 8.270 nan 0.000 0.489 2288 D N -1.581 118.040 120.400 -1.299 0.000 2.768 2288 D HA 0.017 4.710 4.640 0.088 0.000 0.327 2288 D C 0.274 176.135 176.300 -0.731 0.000 1.302 2288 D CA -0.333 53.029 54.000 -1.063 0.000 0.897 2288 D CB 0.131 40.440 40.800 -0.819 0.000 1.420 2288 D HN -0.142 nan 8.370 nan 0.000 0.494 2289 S N -1.312 114.264 115.700 -0.206 0.000 2.558 2289 S HA 0.102 4.625 4.470 0.088 0.000 0.217 2289 S C 0.921 175.586 174.600 0.109 0.000 0.975 2289 S CA 0.461 58.716 58.200 0.092 0.000 0.912 2289 S CB -0.780 62.583 63.200 0.272 0.000 0.776 2289 S HN 0.556 nan 8.310 nan 0.000 0.526 2290 F N -0.096 119.847 119.950 -0.012 0.000 2.784 2290 F HA 0.493 5.073 4.527 0.089 0.000 0.316 2290 F C 0.252 176.058 175.800 0.009 0.000 1.026 2290 F CA -0.553 57.456 58.000 0.016 0.000 1.188 2290 F CB -0.502 38.516 39.000 0.031 0.000 0.999 2290 F HN -0.131 nan 8.300 nan 0.000 0.605 2291 T N 5.529 119.798 114.554 -0.476 0.000 2.779 2291 T HA 0.273 4.676 4.350 0.088 0.000 0.296 2291 T C -2.545 172.077 174.700 -0.130 0.000 0.938 2291 T CA -1.087 60.876 62.100 -0.229 0.000 1.119 2291 T CB 0.736 69.392 68.868 -0.354 0.000 0.891 2291 T HN -0.027 nan 8.240 nan 0.000 0.526 2292 P HA 0.259 nan 4.420 nan 0.000 0.276 2292 P C -0.884 176.404 177.300 -0.020 0.000 1.235 2292 P CA -0.333 62.742 63.100 -0.041 0.000 0.772 2292 P CB 0.662 32.353 31.700 -0.016 0.000 0.871 2293 V N 4.857 124.764 119.914 -0.011 0.000 2.409 2293 V HA 0.175 4.348 4.120 0.088 0.000 0.291 2293 V C 0.362 176.485 176.094 0.048 0.000 1.020 2293 V CA -0.791 61.523 62.300 0.023 0.000 0.848 2293 V CB 2.055 33.904 31.823 0.042 0.000 0.990 2293 V HN 0.265 nan 8.190 nan 0.000 0.430 2294 V N 5.492 125.434 119.914 0.047 0.000 2.498 2294 V HA 0.396 4.568 4.120 0.088 0.000 0.279 2294 V C 0.165 176.302 176.094 0.071 0.000 1.048 2294 V CA -0.457 61.872 62.300 0.048 0.000 0.967 2294 V CB 1.358 33.204 31.823 0.039 0.000 0.988 2294 V HN 0.829 nan 8.190 nan 0.000 0.473 2295 N N 2.365 121.108 118.700 0.072 0.000 2.314 2295 N HA 0.394 5.186 4.740 0.088 0.000 0.294 2295 N C -0.650 174.892 175.510 0.052 0.000 1.029 2295 N CA -0.302 52.804 53.050 0.094 0.000 0.845 2295 N CB 2.180 40.728 38.487 0.102 0.000 1.321 2295 N HN 0.594 nan 8.380 nan 0.000 0.481 2296 S N 1.547 117.310 115.700 0.104 0.000 2.586 2296 S HA 0.440 4.963 4.470 0.088 0.000 0.274 2296 S C 0.233 174.909 174.600 0.126 0.000 1.281 2296 S CA -0.531 57.724 58.200 0.091 0.000 1.035 2296 S CB 0.817 64.078 63.200 0.102 0.000 0.962 2296 S HN 0.294 nan 8.310 nan 0.000 0.512 2297 L N 2.995 124.257 121.223 0.066 0.000 2.276 2297 L HA 0.442 4.835 4.340 0.088 0.000 0.286 2297 L C -0.716 176.300 176.870 0.242 0.000 1.024 2297 L CA -0.462 54.427 54.840 0.081 0.000 0.826 2297 L CB 1.099 43.079 42.059 -0.131 0.000 1.211 2297 L HN 0.575 nan 8.230 nan 0.000 0.422 2298 D N 5.366 125.999 120.400 0.388 0.000 2.505 2298 D HA 0.456 5.149 4.640 0.088 0.000 0.250 2298 D C -2.439 174.043 176.300 0.304 0.000 1.164 2298 D CA -1.356 52.811 54.000 0.279 0.000 0.870 2298 D CB 2.055 42.967 40.800 0.187 0.000 1.160 2298 D HN 0.131 nan 8.370 nan 0.000 0.549 2299 P HA 0.370 nan 4.420 nan 0.000 0.276 2299 P C -2.648 174.808 177.300 0.260 0.000 1.261 2299 P CA -1.466 61.747 63.100 0.188 0.000 0.800 2299 P CB -0.072 31.699 31.700 0.118 0.000 1.066 2300 P HA 0.057 nan 4.420 nan 0.000 0.266 2300 P C -0.431 176.986 177.300 0.194 0.000 1.193 2300 P CA 0.396 63.588 63.100 0.153 0.000 0.770 2300 P CB 0.316 32.066 31.700 0.083 0.000 0.836 2301 L N 3.251 124.587 121.223 0.187 0.000 2.292 2301 L HA 0.293 4.686 4.340 0.088 0.000 0.284 2301 L C -0.138 176.809 176.870 0.127 0.000 1.065 2301 L CA -0.549 54.418 54.840 0.212 0.000 0.806 2301 L CB 0.381 42.577 42.059 0.229 0.000 1.175 2301 L HN 0.212 nan 8.230 nan 0.000 0.431 2302 L N 4.288 125.582 121.223 0.118 0.000 2.277 2302 L HA 0.501 4.893 4.340 0.088 0.000 0.284 2302 L C -0.035 176.893 176.870 0.097 0.000 1.028 2302 L CA 0.098 54.984 54.840 0.078 0.000 0.835 2302 L CB 1.406 43.498 42.059 0.055 0.000 1.215 2302 L HN 0.515 nan 8.230 nan 0.000 0.425 2303 T N 1.035 115.658 114.554 0.116 0.000 2.853 2303 T HA 0.315 4.717 4.350 0.088 0.000 0.311 2303 T C 0.365 175.185 174.700 0.200 0.000 1.307 2303 T CA -0.494 61.699 62.100 0.154 0.000 1.019 2303 T CB 2.101 71.092 68.868 0.206 0.000 1.264 2303 T HN 0.688 nan 8.240 nan 0.000 0.497 2304 R N 0.825 121.416 120.500 0.152 0.000 2.146 2304 R HA 0.232 4.625 4.340 0.088 0.000 0.206 2304 R C -0.508 175.725 176.300 -0.111 0.000 1.049 2304 R CA 0.431 56.576 56.100 0.075 0.000 1.029 2304 R CB 0.197 30.438 30.300 -0.098 0.000 0.949 2304 R HN 0.595 nan 8.270 nan 0.000 0.471 2305 Y N 0.342 120.610 120.300 -0.052 0.000 2.387 2305 Y HA 0.475 5.061 4.550 0.061 0.000 0.336 2305 Y C -0.674 175.222 175.900 -0.007 0.000 1.067 2305 Y CA -1.030 56.993 58.100 -0.129 0.000 1.114 2305 Y CB 1.895 40.263 38.460 -0.153 0.000 1.208 2305 Y HN -0.031 nan 8.280 nan 0.000 0.458 2306 L N 3.635 124.908 121.223 0.084 0.000 2.410 2306 L HA 0.598 4.991 4.340 0.088 0.000 0.270 2306 L C -1.099 175.815 176.870 0.072 0.000 0.983 2306 L CA -0.702 54.221 54.840 0.138 0.000 0.822 2306 L CB 1.581 43.676 42.059 0.059 0.000 1.285 2306 L HN 0.616 nan 8.230 nan 0.000 0.409 2307 R N 4.880 125.426 120.500 0.077 0.000 2.514 2307 R HA 0.672 5.065 4.340 0.088 0.000 0.301 2307 R C -1.082 175.132 176.300 -0.143 0.000 0.962 2307 R CA -0.882 55.102 56.100 -0.194 0.000 0.882 2307 R CB 1.681 31.657 30.300 -0.540 0.000 1.143 2307 R HN 0.430 nan 8.270 nan 0.000 0.452 2308 I N 3.682 124.107 120.570 -0.242 0.000 2.336 2308 I HA 0.221 4.443 4.170 0.088 0.000 0.292 2308 I C 0.072 176.080 176.117 -0.183 0.000 0.991 2308 I CA -0.489 60.722 61.300 -0.148 0.000 1.227 2308 I CB 1.274 39.102 38.000 -0.287 0.000 1.366 2308 I HN 0.512 nan 8.210 nan 0.000 0.466 2309 H N 6.224 125.432 119.070 0.229 0.000 2.691 2309 H HA 0.302 4.906 4.556 0.081 0.000 0.281 2309 H C -2.355 173.170 175.328 0.328 0.000 1.121 2309 H CA -1.783 54.424 56.048 0.265 0.000 1.254 2309 H CB 1.117 31.018 29.762 0.231 0.000 1.390 2309 H HN 0.193 nan 8.280 nan 0.000 0.491 2310 P HA -0.027 nan 4.420 nan 0.000 0.264 2310 P C 0.728 178.281 177.300 0.422 0.000 1.193 2310 P CA 0.183 63.507 63.100 0.374 0.000 0.763 2310 P CB 1.096 32.925 31.700 0.216 0.000 0.810 2311 Q N 0.696 120.762 119.800 0.444 0.000 2.431 2311 Q HA 0.140 4.533 4.340 0.088 0.000 0.244 2311 Q C 0.483 176.680 176.000 0.327 0.000 0.880 2311 Q CA 0.850 56.872 55.803 0.365 0.000 0.954 2311 Q CB 0.387 29.263 28.738 0.230 0.000 1.105 2311 Q HN 0.590 nan 8.270 nan 0.000 0.558 2312 S N -0.766 115.122 115.700 0.313 0.000 2.588 2312 S HA 0.777 5.300 4.470 0.088 0.000 0.275 2312 S C -1.370 173.383 174.600 0.255 0.000 1.130 2312 S CA -0.915 57.306 58.200 0.035 0.000 0.855 2312 S CB 1.765 64.901 63.200 -0.106 0.000 1.116 2312 S HN 0.304 nan 8.310 nan 0.000 0.472 2313 W N -0.949 120.309 121.300 -0.070 0.000 3.066 2313 W HA 0.743 5.455 4.660 0.086 0.000 0.330 2313 W C -2.465 173.861 176.519 -0.322 0.000 1.253 2313 W CA -1.230 56.015 57.345 -0.167 0.000 1.187 2313 W CB 0.558 29.932 29.460 -0.142 0.000 1.434 2313 W HN 0.500 nan 8.180 nan 0.000 0.572 2314 V N 2.988 122.650 119.914 -0.419 0.000 2.370 2314 V HA 0.328 4.500 4.120 0.088 0.000 0.283 2314 V C 0.592 176.427 176.094 -0.432 0.000 1.023 2314 V CA 0.328 62.219 62.300 -0.681 0.000 0.857 2314 V CB 0.152 31.247 31.823 -1.213 0.000 0.985 2314 V HN 1.003 nan 8.190 nan 0.000 0.443 2315 H N 1.821 120.842 119.070 -0.081 0.000 4.955 2315 H HA -0.225 4.384 4.556 0.088 0.000 0.059 2315 H C 0.489 175.859 175.328 0.069 0.000 0.580 2315 H CA 1.924 57.961 56.048 -0.019 0.000 0.969 2315 H CB -0.553 29.165 29.762 -0.075 0.000 0.469 2315 H HN 0.648 nan 8.280 nan 0.000 0.792 2316 Q N 0.364 120.239 119.800 0.125 0.000 2.511 2316 Q HA 0.512 4.905 4.340 0.088 0.000 0.289 2316 Q C -0.761 175.061 176.000 -0.295 0.000 1.021 2316 Q CA -0.748 54.978 55.803 -0.128 0.000 0.785 2316 Q CB 2.752 31.302 28.738 -0.314 0.000 1.472 2316 Q HN 0.266 nan 8.270 nan 0.000 0.411 2317 I N 1.441 121.590 120.570 -0.703 0.000 2.452 2317 I HA 0.393 4.616 4.170 0.088 0.000 0.287 2317 I C -0.034 175.778 176.117 -0.508 0.000 1.079 2317 I CA 0.175 61.112 61.300 -0.605 0.000 1.387 2317 I CB 0.617 38.120 38.000 -0.828 0.000 1.404 2317 I HN 0.542 nan 8.210 nan 0.000 0.522 2318 A N 7.101 129.751 122.820 -0.282 0.000 2.515 2318 A HA 0.885 5.257 4.320 0.088 0.000 0.298 2318 A C -1.596 175.981 177.584 -0.013 0.000 1.059 2318 A CA -0.463 51.438 52.037 -0.225 0.000 0.698 2318 A CB 1.735 20.602 19.000 -0.223 0.000 1.289 2318 A HN 0.500 nan 8.150 nan 0.000 0.404 2319 L N 1.162 122.444 121.223 0.099 0.000 2.505 2319 L HA 0.641 5.034 4.340 0.088 0.000 0.266 2319 L C -0.563 176.395 176.870 0.147 0.000 0.954 2319 L CA -0.019 54.909 54.840 0.147 0.000 0.852 2319 L CB 1.952 44.160 42.059 0.249 0.000 1.282 2319 L HN 0.847 nan 8.230 nan 0.000 0.403 2320 R N 5.192 125.734 120.500 0.070 0.000 2.599 2320 R HA 0.906 5.299 4.340 0.088 0.000 0.295 2320 R C -0.717 175.565 176.300 -0.032 0.000 0.963 2320 R CA -0.649 55.471 56.100 0.033 0.000 0.883 2320 R CB 2.217 32.530 30.300 0.021 0.000 1.171 2320 R HN 0.789 nan 8.270 nan 0.000 0.450 2321 M N -0.419 119.154 119.600 -0.045 0.000 2.683 2321 M HA 0.658 5.191 4.480 0.088 0.000 0.274 2321 M C -1.480 174.787 176.300 -0.055 0.000 1.272 2321 M CA -0.928 54.326 55.300 -0.077 0.000 0.833 2321 M CB 2.666 35.197 32.600 -0.114 0.000 1.708 2321 M HN 0.366 nan 8.290 nan 0.000 0.463 2322 E N 0.404 120.574 120.200 -0.050 0.000 2.383 2322 E HA 0.737 5.140 4.350 0.088 0.000 0.275 2322 E C -2.181 174.415 176.600 -0.007 0.000 0.918 2322 E CA -0.721 55.670 56.400 -0.015 0.000 0.764 2322 E CB 2.772 32.469 29.700 -0.004 0.000 1.252 2322 E HN 0.651 nan 8.360 nan 0.000 0.449 2323 V N 3.605 123.537 119.914 0.030 0.000 2.495 2323 V HA 0.510 4.682 4.120 0.088 0.000 0.298 2323 V C -0.333 175.759 176.094 -0.004 0.000 1.031 2323 V CA -0.774 61.550 62.300 0.041 0.000 0.871 2323 V CB 1.232 33.158 31.823 0.172 0.000 0.988 2323 V HN 0.589 nan 8.190 nan 0.000 0.432 2324 L N 4.086 125.293 121.223 -0.025 0.000 2.317 2324 L HA 0.994 5.387 4.340 0.088 0.000 0.281 2324 L C 0.744 177.573 176.870 -0.069 0.000 1.024 2324 L CA 0.046 54.863 54.840 -0.038 0.000 0.810 2324 L CB 1.621 43.669 42.059 -0.019 0.000 1.240 2324 L HN 0.923 nan 8.230 nan 0.000 0.427 2325 G N 0.865 109.615 108.800 -0.083 0.000 2.512 2325 G HA2 0.416 4.428 3.960 0.088 0.000 0.181 2325 G HA3 0.416 4.428 3.960 0.088 0.000 0.181 2325 G C -1.371 173.469 174.900 -0.100 0.000 1.173 2325 G CA 0.147 45.188 45.100 -0.098 0.000 0.988 2325 G HN 1.002 nan 8.290 nan 0.000 0.485 2326 c N -1.921 116.604 118.600 -0.125 0.000 3.216 2326 c HA 0.761 5.383 4.570 0.088 0.000 0.346 2326 c C -0.536 173.482 174.090 -0.119 0.000 1.384 2326 c CA -0.924 55.343 56.329 -0.102 0.000 1.208 2326 c CB 0.879 43.352 42.510 -0.062 0.000 1.483 2326 c HN 0.998 nan 8.230 nan 0.000 0.453 2327 E N 0.912 121.058 120.200 -0.091 0.000 2.398 2327 E HA 0.455 4.858 4.350 0.088 0.000 0.263 2327 E C 0.580 177.144 176.600 -0.061 0.000 1.046 2327 E CA 0.417 56.767 56.400 -0.082 0.000 0.908 2327 E CB 1.275 30.940 29.700 -0.058 0.000 0.963 2327 E HN 0.913 nan 8.360 nan 0.000 0.431 2328 A N 0.000 122.788 122.820 -0.054 0.000 2.254 2328 A HA 0.000 4.373 4.320 0.088 0.000 0.244 2328 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2328 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2328 A HN 0.000 nan 8.150 nan 0.000 0.486