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 3hnb_1_M 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 0.000 174.598 174.600 -0.003 0.000 1.055 2173 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2173 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2174 c N 2.360 120.959 118.600 -0.001 0.000 3.359 2174 c HA 0.765 5.301 4.570 -0.057 0.000 0.194 2174 c C 0.263 174.347 174.090 -0.010 0.000 1.659 2174 c CA 0.030 56.354 56.329 -0.008 0.000 1.338 2174 c CB -0.923 41.585 42.510 -0.003 0.000 2.109 2174 c HN 0.521 nan 8.230 nan 0.000 0.518 2175 S N 2.131 117.824 115.700 -0.011 0.000 2.794 2175 S HA 0.358 4.794 4.470 -0.057 0.000 0.244 2175 S C -0.240 174.351 174.600 -0.015 0.000 1.045 2175 S CA -0.280 57.914 58.200 -0.009 0.000 1.114 2175 S CB -0.122 63.080 63.200 0.003 0.000 1.085 2175 S HN 0.611 nan 8.310 nan 0.000 0.488 2176 M N 3.826 123.409 119.600 -0.029 0.000 2.233 2176 M HA 0.385 4.831 4.480 -0.057 0.000 0.355 2176 M C -2.670 173.605 176.300 -0.041 0.000 1.191 2176 M CA -2.851 52.430 55.300 -0.031 0.000 1.101 2176 M CB 0.417 32.994 32.600 -0.039 0.000 1.592 2176 M HN -0.042 nan 8.290 nan 0.000 0.461 2177 P HA 0.086 nan 4.420 nan 0.000 0.267 2177 P C 0.428 177.700 177.300 -0.048 0.000 1.209 2177 P CA 0.075 63.159 63.100 -0.027 0.000 0.763 2177 P CB 0.541 32.240 31.700 -0.002 0.000 0.816 2178 L N 2.034 123.214 121.223 -0.072 0.000 2.313 2178 L HA 0.136 4.442 4.340 -0.057 0.000 0.214 2178 L C 1.672 178.510 176.870 -0.053 0.000 1.119 2178 L CA 1.413 56.186 54.840 -0.110 0.000 0.809 2178 L CB -0.513 41.401 42.059 -0.242 0.000 0.933 2178 L HN 0.676 nan 8.230 nan 0.000 0.449 2179 G N -2.471 106.320 108.800 -0.014 0.000 3.268 2179 G HA2 -0.138 3.788 3.960 -0.057 0.000 0.220 2179 G HA3 -0.138 3.788 3.960 -0.057 0.000 0.220 2179 G C 0.786 175.698 174.900 0.021 0.000 0.942 2179 G CA -0.327 44.776 45.100 0.005 0.000 0.918 2179 G HN -0.145 nan 8.290 nan 0.000 0.658 2180 M N 0.713 120.329 119.600 0.026 0.000 2.077 2180 M HA 0.053 4.499 4.480 -0.057 0.000 0.261 2180 M C 2.019 178.333 176.300 0.024 0.000 1.070 2180 M CA 2.003 57.318 55.300 0.025 0.000 1.125 2180 M CB -1.011 31.600 32.600 0.019 0.000 1.339 2180 M HN 0.470 nan 8.290 nan 0.000 0.409 2181 E N 0.468 120.686 120.200 0.030 0.000 2.072 2181 E HA -0.139 4.177 4.350 -0.057 0.000 0.190 2181 E C 1.900 178.523 176.600 0.037 0.000 0.982 2181 E CA 1.633 58.061 56.400 0.047 0.000 0.803 2181 E CB 0.152 29.900 29.700 0.080 0.000 0.755 2181 E HN 0.512 nan 8.360 nan 0.000 0.453 2182 S N -0.182 115.533 115.700 0.026 0.000 2.522 2182 S HA -0.016 4.420 4.470 -0.057 0.000 0.227 2182 S C 1.094 175.701 174.600 0.012 0.000 0.986 2182 S CA 0.812 59.022 58.200 0.017 0.000 0.929 2182 S CB 0.043 63.248 63.200 0.010 0.000 0.769 2182 S HN 0.369 nan 8.310 nan 0.000 0.529 2183 K N -0.836 119.572 120.400 0.013 0.000 3.446 2183 K HA -0.216 4.070 4.320 -0.057 0.000 0.312 2183 K C 1.070 177.673 176.600 0.006 0.000 1.329 2183 K CA 0.577 56.869 56.287 0.008 0.000 0.935 2183 K CB -1.967 30.536 32.500 0.004 0.000 1.281 2183 K HN 0.548 nan 8.250 nan 0.000 0.457 2184 A N 0.364 123.187 122.820 0.006 0.000 2.019 2184 A HA 0.015 4.301 4.320 -0.057 0.000 0.219 2184 A C 0.905 178.496 177.584 0.011 0.000 1.164 2184 A CA 1.083 53.122 52.037 0.003 0.000 0.644 2184 A CB -0.156 18.842 19.000 -0.003 0.000 0.805 2184 A HN 0.360 nan 8.150 nan 0.000 0.449 2185 I N 1.423 122.006 120.570 0.022 0.000 2.337 2185 I HA 0.102 4.238 4.170 -0.057 0.000 0.291 2185 I C 0.039 176.165 176.117 0.015 0.000 1.046 2185 I CA -0.358 60.963 61.300 0.035 0.000 1.324 2185 I CB 1.298 39.338 38.000 0.066 0.000 1.409 2185 I HN 0.046 nan 8.210 nan 0.000 0.494 2186 S N 4.368 120.072 115.700 0.007 0.000 2.600 2186 S HA 0.023 4.459 4.470 -0.057 0.000 0.265 2186 S C 0.826 175.419 174.600 -0.011 0.000 1.325 2186 S CA -0.680 57.518 58.200 -0.003 0.000 1.002 2186 S CB 0.846 64.043 63.200 -0.004 0.000 0.921 2186 S HN 0.558 nan 8.310 nan 0.000 0.554 2187 D N 1.832 122.221 120.400 -0.018 0.000 2.123 2187 D HA -0.103 4.503 4.640 -0.057 0.000 0.196 2187 D C 2.008 178.289 176.300 -0.032 0.000 0.992 2187 D CA 1.506 55.488 54.000 -0.030 0.000 0.833 2187 D CB -0.510 40.268 40.800 -0.036 0.000 0.954 2187 D HN 0.590 nan 8.370 nan 0.000 0.455 2188 A N 0.502 123.310 122.820 -0.020 0.000 2.019 2188 A HA -0.204 4.082 4.320 -0.057 0.000 0.219 2188 A C 1.972 179.550 177.584 -0.010 0.000 1.164 2188 A CA 1.198 53.227 52.037 -0.012 0.000 0.644 2188 A CB -0.516 18.481 19.000 -0.004 0.000 0.805 2188 A HN 0.253 nan 8.150 nan 0.000 0.449 2189 Q N -0.887 118.903 119.800 -0.017 0.000 2.472 2189 Q HA 0.185 4.491 4.340 -0.057 0.000 0.208 2189 Q C -0.504 175.472 176.000 -0.039 0.000 0.958 2189 Q CA 0.268 56.055 55.803 -0.028 0.000 0.932 2189 Q CB 0.047 28.769 28.738 -0.026 0.000 1.007 2189 Q HN 0.687 nan 8.270 nan 0.000 0.508 2190 I N 1.012 121.556 120.570 -0.043 0.000 2.389 2190 I HA 0.260 4.396 4.170 -0.057 0.000 0.288 2190 I C 0.004 176.072 176.117 -0.082 0.000 0.999 2190 I CA -0.574 60.682 61.300 -0.074 0.000 1.129 2190 I CB 1.744 39.693 38.000 -0.085 0.000 1.288 2190 I HN -0.079 nan 8.210 nan 0.000 0.444 2191 T N 2.363 116.870 114.554 -0.078 0.000 2.804 2191 T HA 0.967 5.283 4.350 -0.057 0.000 0.290 2191 T C -0.637 173.970 174.700 -0.154 0.000 1.099 2191 T CA -0.918 61.147 62.100 -0.059 0.000 1.011 2191 T CB 2.377 71.281 68.868 0.059 0.000 1.291 2191 T HN 0.757 nan 8.240 nan 0.000 0.523 2192 A N 0.173 122.878 122.820 -0.192 0.000 2.599 2192 A HA 0.717 5.003 4.320 -0.057 0.000 0.290 2192 A C 1.052 178.160 177.584 -0.793 0.000 1.101 2192 A CA -0.092 51.636 52.037 -0.515 0.000 0.674 2192 A CB 0.674 19.311 19.000 -0.605 0.000 1.277 2192 A HN 1.498 nan 8.150 nan 0.000 0.419 2193 S N 0.048 114.854 115.700 -1.490 0.000 2.383 2193 S HA 0.148 4.584 4.470 -0.057 0.000 0.229 2193 S C 0.898 175.249 174.600 -0.416 0.000 1.030 2193 S CA 1.581 59.028 58.200 -1.256 0.000 1.002 2193 S CB -0.642 61.704 63.200 -1.422 0.000 0.829 2193 S HN 2.456 nan 8.310 nan 0.000 0.467 2194 S N -0.639 114.979 115.700 -0.136 0.000 2.615 2194 S HA 0.643 5.079 4.470 -0.057 0.000 0.268 2194 S C -1.338 173.472 174.600 0.350 0.000 1.146 2194 S CA -0.945 57.278 58.200 0.038 0.000 0.818 2194 S CB 0.809 63.978 63.200 -0.051 0.000 1.111 2194 S HN 0.979 nan 8.310 nan 0.000 0.465 2195 Y N -0.669 119.725 120.300 0.157 0.000 2.571 2195 Y HA 0.837 5.354 4.550 -0.055 0.000 0.341 2195 Y C -1.527 174.483 175.900 0.183 0.000 1.076 2195 Y CA -1.667 56.556 58.100 0.204 0.000 1.029 2195 Y CB 0.705 39.355 38.460 0.317 0.000 1.308 2195 Y HN 0.740 nan 8.280 nan 0.000 0.461 2196 F N 2.284 122.310 119.950 0.127 0.000 2.404 2196 F HA 0.660 5.152 4.527 -0.058 0.000 0.345 2196 F C -0.298 175.674 175.800 0.286 0.000 1.110 2196 F CA -0.200 57.856 58.000 0.093 0.000 1.130 2196 F CB 1.373 40.383 39.000 0.016 0.000 1.129 2196 F HN 0.744 nan 8.300 nan 0.000 0.500 2197 T N 6.420 120.726 114.554 -0.413 0.000 2.971 2197 T HA 0.566 4.882 4.350 -0.057 0.000 0.304 2197 T C -0.993 173.371 174.700 -0.560 0.000 1.038 2197 T CA -0.608 61.268 62.100 -0.373 0.000 1.007 2197 T CB 0.498 69.304 68.868 -0.104 0.000 1.055 2197 T HN 0.860 nan 8.240 nan 0.000 0.451 2198 N N 3.866 122.300 118.700 -0.442 0.000 3.343 2198 N HA 0.417 5.123 4.740 -0.057 0.000 0.330 2198 N C 0.922 176.374 175.510 -0.097 0.000 1.560 2198 N CA -0.890 52.016 53.050 -0.239 0.000 0.752 2198 N CB 0.151 38.528 38.487 -0.184 0.000 1.863 2198 N HN 0.317 nan 8.380 nan 0.000 0.636 2199 M N -0.703 118.890 119.600 -0.013 0.000 2.374 2199 M HA 0.087 4.533 4.480 -0.057 0.000 0.264 2199 M C 1.412 177.739 176.300 0.045 0.000 1.067 2199 M CA 1.053 56.359 55.300 0.010 0.000 1.103 2199 M CB -1.189 31.431 32.600 0.032 0.000 1.402 2199 M HN 0.634 nan 8.290 nan 0.000 0.444 2200 F N 0.352 120.262 119.950 -0.067 0.000 2.179 2200 F HA 0.295 4.787 4.527 -0.057 0.000 0.292 2200 F C 0.839 176.557 175.800 -0.136 0.000 1.089 2200 F CA 0.728 58.695 58.000 -0.055 0.000 1.295 2200 F CB 0.315 39.328 39.000 0.023 0.000 1.041 2200 F HN 0.022 nan 8.300 nan 0.000 0.487 2201 A N -0.682 121.978 122.820 -0.266 0.000 2.609 2201 A HA 0.623 4.909 4.320 -0.057 0.000 0.291 2201 A C -1.093 176.174 177.584 -0.528 0.000 1.096 2201 A CA -0.435 51.219 52.037 -0.638 0.000 0.684 2201 A CB 1.034 19.405 19.000 -1.048 0.000 1.282 2201 A HN 0.011 nan 8.150 nan 0.000 0.412 2202 T N 1.299 115.499 114.554 -0.589 0.000 2.934 2202 T HA 0.354 4.670 4.350 -0.057 0.000 0.328 2202 T C -1.160 173.392 174.700 -0.245 0.000 1.068 2202 T CA 0.220 62.160 62.100 -0.266 0.000 1.018 2202 T CB -0.039 68.752 68.868 -0.128 0.000 1.009 2202 T HN 0.521 nan 8.240 nan 0.000 0.471 2203 W N 3.765 125.123 121.300 0.098 0.000 1.809 2203 W HA 0.324 4.949 4.660 -0.059 0.000 0.399 2203 W C 1.024 177.619 176.519 0.127 0.000 0.636 2203 W CA -0.856 56.548 57.345 0.098 0.000 2.178 2203 W CB -0.267 29.257 29.460 0.105 0.000 1.632 2203 W HN 0.575 nan 8.180 nan 0.000 0.470 2204 S N -0.320 115.421 115.700 0.068 0.000 2.593 2204 S HA 0.208 4.644 4.470 -0.057 0.000 0.269 2204 S C -1.457 173.151 174.600 0.013 0.000 1.334 2204 S CA -0.997 57.020 58.200 -0.305 0.000 1.015 2204 S CB 1.427 64.302 63.200 -0.541 0.000 0.912 2204 S HN -0.001 nan 8.310 nan 0.000 0.541 2205 P HA -0.135 nan 4.420 nan 0.000 0.216 2205 P C 1.537 178.799 177.300 -0.063 0.000 1.150 2205 P CA 1.740 64.781 63.100 -0.097 0.000 0.843 2205 P CB -0.234 31.314 31.700 -0.254 0.000 0.787 2206 S N -1.789 113.862 115.700 -0.082 0.000 2.603 2206 S HA 0.002 4.439 4.470 -0.057 0.000 0.229 2206 S C 1.435 176.028 174.600 -0.011 0.000 0.972 2206 S CA 0.563 58.731 58.200 -0.052 0.000 0.935 2206 S CB -0.725 62.435 63.200 -0.067 0.000 0.769 2206 S HN 0.030 nan 8.310 nan 0.000 0.536 2207 K N 1.580 121.998 120.400 0.030 0.000 2.444 2207 K HA 0.338 4.624 4.320 -0.057 0.000 0.193 2207 K C 0.857 177.526 176.600 0.115 0.000 1.024 2207 K CA 0.491 56.819 56.287 0.069 0.000 1.077 2207 K CB -0.415 32.139 32.500 0.092 0.000 0.833 2207 K HN 0.481 nan 8.250 nan 0.000 0.517 2208 A N 2.167 125.053 122.820 0.109 0.000 3.033 2208 A HA 0.111 4.397 4.320 -0.057 0.000 0.250 2208 A C -0.200 177.412 177.584 0.047 0.000 1.633 2208 A CA -0.167 51.937 52.037 0.111 0.000 1.290 2208 A CB -0.485 18.574 19.000 0.098 0.000 1.048 2208 A HN 0.079 nan 8.150 nan 0.000 0.648 2209 R N -0.023 120.505 120.500 0.047 0.000 2.437 2209 R HA 0.414 4.720 4.340 -0.057 0.000 0.310 2209 R C -0.892 175.415 176.300 0.011 0.000 0.955 2209 R CA -0.998 55.117 56.100 0.024 0.000 0.851 2209 R CB 1.651 31.969 30.300 0.030 0.000 1.161 2209 R HN 0.387 nan 8.270 nan 0.000 0.446 2210 L N 4.670 125.874 121.223 -0.031 0.000 2.640 2210 L HA -0.151 4.155 4.340 -0.057 0.000 0.280 2210 L C 0.477 177.308 176.870 -0.064 0.000 1.229 2210 L CA 1.365 56.119 54.840 -0.144 0.000 0.919 2210 L CB -0.356 41.596 42.059 -0.178 0.000 1.168 2210 L HN 0.747 nan 8.230 nan 0.000 0.496 2211 H N 0.942 120.045 119.070 0.055 0.000 3.415 2211 H HA -0.215 4.304 4.556 -0.060 0.000 0.213 2211 H C 0.173 175.532 175.328 0.052 0.000 1.091 2211 H CA 0.706 56.788 56.048 0.055 0.000 1.182 2211 H CB -1.578 28.210 29.762 0.042 0.000 1.160 2211 H HN 0.417 nan 8.280 nan 0.000 0.319 2212 L N 2.600 123.898 121.223 0.124 0.000 2.490 2212 L HA 0.120 4.426 4.340 -0.057 0.000 0.274 2212 L C 0.628 177.554 176.870 0.093 0.000 1.201 2212 L CA 0.754 55.650 54.840 0.093 0.000 0.869 2212 L CB 0.626 42.727 42.059 0.070 0.000 1.123 2212 L HN 0.068 nan 8.230 nan 0.000 0.484 2213 Q N 3.206 123.045 119.800 0.065 0.000 2.306 2213 Q HA 0.853 5.159 4.340 -0.057 0.000 0.269 2213 Q C 0.024 176.034 176.000 0.017 0.000 1.053 2213 Q CA -0.193 55.641 55.803 0.052 0.000 0.879 2213 Q CB 1.787 30.549 28.738 0.041 0.000 1.344 2213 Q HN 0.983 nan 8.270 nan 0.000 0.464 2214 G N 0.171 108.974 108.800 0.004 0.000 2.371 2214 G HA2 -0.149 3.777 3.960 -0.057 0.000 0.663 2214 G HA3 -0.149 3.777 3.960 -0.057 0.000 0.663 2214 G C -0.019 174.833 174.900 -0.081 0.000 1.311 2214 G CA -0.151 44.920 45.100 -0.048 0.000 0.985 2214 G HN 0.518 nan 8.290 nan 0.000 0.566 2215 R N -0.471 119.924 120.500 -0.175 0.000 2.090 2215 R HA 0.109 4.415 4.340 -0.057 0.000 0.228 2215 R C 0.918 176.914 176.300 -0.506 0.000 1.110 2215 R CA 1.683 57.604 56.100 -0.298 0.000 0.973 2215 R CB -0.285 29.745 30.300 -0.450 0.000 0.869 2215 R HN 0.381 nan 8.270 nan 0.000 0.440 2216 S N 1.914 117.300 115.700 -0.524 0.000 2.665 2216 S HA 0.127 4.563 4.470 -0.057 0.000 0.230 2216 S C -0.613 173.811 174.600 -0.294 0.000 1.326 2216 S CA -0.765 56.992 58.200 -0.738 0.000 1.055 2216 S CB 0.821 63.634 63.200 -0.644 0.000 1.178 2216 S HN 0.442 nan 8.310 nan 0.000 0.489 2217 N N 1.175 119.842 118.700 -0.055 0.000 2.433 2217 N HA 0.443 5.149 4.740 -0.057 0.000 0.270 2217 N C -0.458 175.217 175.510 0.276 0.000 1.354 2217 N CA -0.383 52.739 53.050 0.119 0.000 0.889 2217 N CB 0.697 39.245 38.487 0.102 0.000 1.285 2217 N HN 0.425 nan 8.380 nan 0.000 0.503 2218 A N -0.380 122.701 122.820 0.435 0.000 2.601 2218 A HA 0.494 4.780 4.320 -0.057 0.000 0.291 2218 A C -2.255 175.610 177.584 0.469 0.000 1.075 2218 A CA -0.996 51.274 52.037 0.389 0.000 0.671 2218 A CB 0.636 19.818 19.000 0.303 0.000 1.277 2218 A HN 0.290 nan 8.150 nan 0.000 0.417 2219 W N 1.814 123.207 121.300 0.155 0.000 2.287 2219 W HA 0.686 5.313 4.660 -0.054 0.000 0.313 2219 W C -0.008 176.553 176.519 0.069 0.000 1.267 2219 W CA 0.005 57.425 57.345 0.124 0.000 1.201 2219 W CB 0.596 30.071 29.460 0.026 0.000 1.196 2219 W HN 0.641 nan 8.180 nan 0.000 0.536 2220 R N 7.382 127.471 120.500 -0.685 0.000 2.575 2220 R HA 0.386 4.692 4.340 -0.057 0.000 0.293 2220 R C -2.284 173.342 176.300 -1.122 0.000 0.983 2220 R CA -1.949 53.543 56.100 -1.013 0.000 0.887 2220 R CB 2.101 31.998 30.300 -0.672 0.000 1.184 2220 R HN 0.272 nan 8.270 nan 0.000 0.445 2221 P HA -0.038 nan 4.420 nan 0.000 0.272 2221 P C -0.269 176.851 177.300 -0.300 0.000 1.240 2221 P CA -0.158 62.598 63.100 -0.574 0.000 0.791 2221 P CB 0.929 32.315 31.700 -0.524 0.000 0.978 2222 Q N 0.387 120.115 119.800 -0.120 0.000 2.170 2222 Q HA -0.045 4.261 4.340 -0.057 0.000 0.203 2222 Q C 0.532 176.420 176.000 -0.186 0.000 0.976 2222 Q CA 1.192 56.966 55.803 -0.048 0.000 0.858 2222 Q CB 0.031 28.751 28.738 -0.030 0.000 0.907 2222 Q HN 0.425 nan 8.270 nan 0.000 0.433 2223 V N -1.821 117.955 119.914 -0.230 0.000 2.962 2223 V HA 0.500 4.586 4.120 -0.057 0.000 0.313 2223 V C -1.134 174.760 176.094 -0.334 0.000 1.099 2223 V CA -1.314 60.835 62.300 -0.251 0.000 0.971 2223 V CB 1.938 33.673 31.823 -0.146 0.000 1.028 2223 V HN 0.030 nan 8.190 nan 0.000 0.430 2224 N N 4.191 122.686 118.700 -0.342 0.000 2.469 2224 N HA 0.406 5.112 4.740 -0.057 0.000 0.239 2224 N C -0.928 174.440 175.510 -0.237 0.000 1.053 2224 N CA 0.090 52.841 53.050 -0.498 0.000 0.937 2224 N CB 0.561 38.762 38.487 -0.477 0.000 1.163 2224 N HN 0.899 nan 8.380 nan 0.000 0.509 2225 N N 2.280 120.804 118.700 -0.293 0.000 2.555 2225 N HA 0.193 4.899 4.740 -0.057 0.000 0.265 2225 N C -2.608 172.947 175.510 0.075 0.000 1.135 2225 N CA -1.102 51.977 53.050 0.048 0.000 0.925 2225 N CB 2.443 40.948 38.487 0.030 0.000 1.662 2225 N HN -0.027 nan 8.380 nan 0.000 0.489 2226 P HA -0.055 nan 4.420 nan 0.000 0.236 2226 P C 0.732 178.163 177.300 0.219 0.000 1.172 2226 P CA 0.975 64.233 63.100 0.263 0.000 0.759 2226 P CB -0.010 31.852 31.700 0.270 0.000 0.843 2227 K N -1.205 119.291 120.400 0.159 0.000 2.487 2227 K HA 0.046 4.332 4.320 -0.057 0.000 0.192 2227 K C 0.281 176.985 176.600 0.175 0.000 1.027 2227 K CA 0.345 56.737 56.287 0.174 0.000 1.054 2227 K CB 0.061 32.629 32.500 0.112 0.000 0.824 2227 K HN 0.058 nan 8.250 nan 0.000 0.510 2228 E N 1.685 121.959 120.200 0.122 0.000 2.277 2228 E HA 0.240 4.556 4.350 -0.057 0.000 0.274 2228 E C -0.359 176.347 176.600 0.176 0.000 1.022 2228 E CA -0.474 55.944 56.400 0.029 0.000 0.853 2228 E CB 0.895 30.598 29.700 0.006 0.000 1.086 2228 E HN 0.332 nan 8.360 nan 0.000 0.397 2229 W N 1.427 122.764 121.300 0.062 0.000 3.137 2229 W HA 0.531 5.156 4.660 -0.058 0.000 0.324 2229 W C -1.783 174.389 176.519 -0.579 0.000 1.253 2229 W CA -0.943 56.245 57.345 -0.262 0.000 1.183 2229 W CB 0.473 29.613 29.460 -0.533 0.000 1.424 2229 W HN 0.325 nan 8.180 nan 0.000 0.566 2230 L N 2.382 123.345 121.223 -0.432 0.000 2.346 2230 L HA 0.497 4.803 4.340 -0.057 0.000 0.276 2230 L C -0.394 176.338 176.870 -0.231 0.000 1.006 2230 L CA -0.422 53.997 54.840 -0.701 0.000 0.817 2230 L CB 1.989 43.443 42.059 -1.007 0.000 1.272 2230 L HN 0.555 nan 8.230 nan 0.000 0.421 2231 Q N 3.770 123.497 119.800 -0.120 0.000 2.353 2231 Q HA 0.737 5.043 4.340 -0.057 0.000 0.268 2231 Q C -1.731 174.220 176.000 -0.082 0.000 1.045 2231 Q CA -0.907 54.864 55.803 -0.053 0.000 0.811 2231 Q CB 2.237 31.023 28.738 0.080 0.000 1.305 2231 Q HN 0.655 nan 8.270 nan 0.000 0.447 2232 V N 0.531 120.374 119.914 -0.118 0.000 2.487 2232 V HA 0.548 4.634 4.120 -0.057 0.000 0.298 2232 V C -1.138 174.717 176.094 -0.398 0.000 1.028 2232 V CA -0.867 61.307 62.300 -0.210 0.000 0.860 2232 V CB 1.737 33.439 31.823 -0.202 0.000 0.991 2232 V HN 0.813 nan 8.190 nan 0.000 0.427 2233 D N 3.568 123.763 120.400 -0.341 0.000 2.392 2233 D HA 0.439 5.045 4.640 -0.057 0.000 0.228 2233 D C 0.429 176.469 176.300 -0.433 0.000 1.074 2233 D CA -0.659 53.006 54.000 -0.558 0.000 0.838 2233 D CB 1.046 41.630 40.800 -0.360 0.000 1.067 2233 D HN 0.516 nan 8.370 nan 0.000 0.511 2234 F N 2.049 121.839 119.950 -0.266 0.000 2.604 2234 F HA -0.031 4.498 4.527 0.002 0.000 0.298 2234 F C 1.754 177.451 175.800 -0.173 0.000 1.131 2234 F CA -0.021 57.876 58.000 -0.173 0.000 1.457 2234 F CB 0.050 38.969 39.000 -0.134 0.000 1.095 2234 F HN 0.416 nan 8.300 nan 0.000 0.574 2235 Q N -0.150 119.575 119.800 -0.126 0.000 2.342 2235 Q HA -0.254 4.052 4.340 -0.057 0.000 0.196 2235 Q C -0.240 175.723 176.000 -0.062 0.000 0.629 2235 Q CA 1.429 57.168 55.803 -0.106 0.000 1.365 2235 Q CB -1.673 27.037 28.738 -0.047 0.000 1.406 2235 Q HN 0.646 nan 8.270 nan 0.000 0.840 2236 K N -1.637 118.747 120.400 -0.026 0.000 2.615 2236 K HA 0.566 4.852 4.320 -0.057 0.000 0.291 2236 K C -1.040 175.580 176.600 0.034 0.000 1.017 2236 K CA -0.843 55.440 56.287 -0.007 0.000 0.882 2236 K CB 1.136 33.635 32.500 -0.002 0.000 1.522 2236 K HN -0.137 nan 8.250 nan 0.000 0.412 2237 T N 2.323 116.893 114.554 0.027 0.000 2.870 2237 T HA 0.294 4.610 4.350 -0.057 0.000 0.300 2237 T C -0.100 174.621 174.700 0.035 0.000 0.989 2237 T CA -0.235 61.897 62.100 0.053 0.000 1.139 2237 T CB 0.134 69.022 68.868 0.033 0.000 0.920 2237 T HN 0.308 nan 8.240 nan 0.000 0.537 2238 M N 2.296 121.926 119.600 0.050 0.000 2.690 2238 M HA 0.461 4.907 4.480 -0.057 0.000 0.302 2238 M C -0.173 176.113 176.300 -0.025 0.000 1.234 2238 M CA -1.114 54.146 55.300 -0.066 0.000 0.853 2238 M CB 2.075 34.483 32.600 -0.320 0.000 1.748 2238 M HN 0.433 nan 8.290 nan 0.000 0.469 2239 K N 1.490 121.858 120.400 -0.054 0.000 2.253 2239 K HA 0.550 4.836 4.320 -0.057 0.000 0.277 2239 K C -1.549 175.030 176.600 -0.034 0.000 1.053 2239 K CA -0.300 55.980 56.287 -0.012 0.000 0.892 2239 K CB 0.735 33.231 32.500 -0.006 0.000 1.102 2239 K HN 0.504 nan 8.250 nan 0.000 0.469 2240 V N 4.482 124.406 119.914 0.016 0.000 2.370 2240 V HA 0.145 4.231 4.120 -0.057 0.000 0.279 2240 V C 1.005 177.117 176.094 0.030 0.000 1.029 2240 V CA -0.432 61.874 62.300 0.010 0.000 0.870 2240 V CB 1.144 33.013 31.823 0.076 0.000 0.984 2240 V HN 1.015 nan 8.190 nan 0.000 0.451 2241 T N 0.362 114.920 114.554 0.007 0.000 3.010 2241 T HA 0.479 4.795 4.350 -0.057 0.000 0.257 2241 T C 0.607 175.313 174.700 0.011 0.000 1.020 2241 T CA 0.409 62.524 62.100 0.025 0.000 0.938 2241 T CB 0.633 69.516 68.868 0.024 0.000 1.049 2241 T HN 0.981 nan 8.240 nan 0.000 0.522 2242 G N 0.058 108.849 108.800 -0.014 0.000 2.601 2242 G HA2 0.539 4.465 3.960 -0.057 0.000 0.291 2242 G HA3 0.539 4.465 3.960 -0.057 0.000 0.291 2242 G C -2.195 172.679 174.900 -0.044 0.000 1.456 2242 G CA -0.596 44.489 45.100 -0.024 0.000 0.804 2242 G HN 0.256 nan 8.290 nan 0.000 0.499 2243 V N 0.579 120.459 119.914 -0.056 0.000 2.569 2243 V HA 0.595 4.681 4.120 -0.057 0.000 0.301 2243 V C -0.255 175.820 176.094 -0.031 0.000 1.044 2243 V CA -0.668 61.592 62.300 -0.067 0.000 0.874 2243 V CB 1.836 33.575 31.823 -0.139 0.000 1.002 2243 V HN 0.860 nan 8.190 nan 0.000 0.424 2244 T N 3.510 118.041 114.554 -0.038 0.000 2.795 2244 T HA 0.678 4.994 4.350 -0.057 0.000 0.282 2244 T C 0.138 174.800 174.700 -0.064 0.000 0.980 2244 T CA -0.434 61.652 62.100 -0.024 0.000 1.012 2244 T CB 1.487 70.344 68.868 -0.020 0.000 0.936 2244 T HN 0.899 nan 8.240 nan 0.000 0.457 2245 T N 0.950 115.477 114.554 -0.045 0.000 2.916 2245 T HA 0.766 5.082 4.350 -0.057 0.000 0.292 2245 T C -1.041 173.633 174.700 -0.044 0.000 1.055 2245 T CA -0.942 61.114 62.100 -0.074 0.000 1.009 2245 T CB 2.387 71.187 68.868 -0.112 0.000 1.118 2245 T HN 0.599 nan 8.240 nan 0.000 0.497 2246 Q N -0.016 119.759 119.800 -0.042 0.000 2.435 2246 Q HA 0.589 4.895 4.340 -0.057 0.000 0.282 2246 Q C -0.291 175.719 176.000 0.016 0.000 1.020 2246 Q CA -0.881 54.900 55.803 -0.038 0.000 0.820 2246 Q CB 1.913 30.603 28.738 -0.081 0.000 1.436 2246 Q HN 1.040 nan 8.270 nan 0.000 0.395 2247 G N 0.519 109.339 108.800 0.034 0.000 2.714 2247 G HA2 0.622 4.548 3.960 -0.057 0.000 0.197 2247 G HA3 0.622 4.548 3.960 -0.057 0.000 0.197 2247 G C -1.113 173.843 174.900 0.094 0.000 1.449 2247 G CA -0.188 44.972 45.100 0.099 0.000 1.065 2247 G HN 0.491 nan 8.290 nan 0.000 0.575 2248 V N -0.918 119.062 119.914 0.109 0.000 2.969 2248 V HA 0.619 4.705 4.120 -0.057 0.000 0.304 2248 V C -1.539 174.641 176.094 0.144 0.000 1.192 2248 V CA -0.910 61.473 62.300 0.138 0.000 0.962 2248 V CB 2.366 34.281 31.823 0.152 0.000 1.045 2248 V HN 0.709 nan 8.190 nan 0.000 0.428 2249 K N 3.213 123.729 120.400 0.193 0.000 2.354 2249 K HA 0.550 4.836 4.320 -0.057 0.000 0.257 2249 K C -0.529 176.179 176.600 0.180 0.000 1.062 2249 K CA 0.235 56.629 56.287 0.178 0.000 0.971 2249 K CB 1.197 33.834 32.500 0.229 0.000 1.305 2249 K HN 0.631 nan 8.250 nan 0.000 0.449 2250 S N 5.940 121.741 115.700 0.168 0.000 2.410 2250 S HA 0.412 4.848 4.470 -0.057 0.000 0.304 2250 S C 0.545 175.258 174.600 0.188 0.000 1.095 2250 S CA -0.482 57.883 58.200 0.275 0.000 1.089 2250 S CB -0.545 62.888 63.200 0.388 0.000 0.968 2250 S HN 0.761 nan 8.310 nan 0.000 0.480 2251 L N 3.114 124.456 121.223 0.199 0.000 5.895 2251 L HA -0.341 3.965 4.340 -0.057 0.000 0.053 2251 L C 0.880 177.793 176.870 0.073 0.000 2.741 2251 L CA 1.258 56.171 54.840 0.121 0.000 1.500 2251 L CB -1.162 40.939 42.059 0.071 0.000 2.928 2251 L HN 0.608 nan 8.230 nan 0.000 1.023 2252 L N -0.480 120.764 121.223 0.034 0.000 2.667 2252 L HA 0.196 4.502 4.340 -0.057 0.000 0.232 2252 L C 0.157 177.022 176.870 -0.009 0.000 1.138 2252 L CA 0.030 54.883 54.840 0.022 0.000 0.921 2252 L CB 0.272 42.339 42.059 0.014 0.000 1.180 2252 L HN 0.384 nan 8.230 nan 0.000 0.487 2253 T N 0.025 114.557 114.554 -0.036 0.000 2.758 2253 T HA 0.293 4.609 4.350 -0.057 0.000 0.285 2253 T C 0.361 174.980 174.700 -0.134 0.000 0.981 2253 T CA -0.184 61.820 62.100 -0.159 0.000 0.965 2253 T CB 1.625 70.379 68.868 -0.189 0.000 0.927 2253 T HN -0.035 nan 8.240 nan 0.000 0.448 2254 S N 4.286 119.881 115.700 -0.174 0.000 2.545 2254 S HA 0.506 4.942 4.470 -0.057 0.000 0.275 2254 S C -0.067 174.487 174.600 -0.076 0.000 1.299 2254 S CA -0.561 57.633 58.200 -0.011 0.000 1.048 2254 S CB 0.205 63.483 63.200 0.130 0.000 0.938 2254 S HN 0.585 nan 8.310 nan 0.000 0.496 2255 M N 3.883 123.513 119.600 0.049 0.000 2.271 2255 M HA 0.485 4.931 4.480 -0.057 0.000 0.285 2255 M C -1.467 174.918 176.300 0.142 0.000 1.059 2255 M CA -0.630 54.666 55.300 -0.007 0.000 0.940 2255 M CB 1.799 34.322 32.600 -0.127 0.000 1.636 2255 M HN 0.827 nan 8.290 nan 0.000 0.460 2256 Y N -0.226 120.097 120.300 0.039 0.000 2.641 2256 Y HA 0.748 5.264 4.550 -0.057 0.000 0.333 2256 Y C -1.672 174.307 175.900 0.132 0.000 1.174 2256 Y CA -1.468 56.660 58.100 0.046 0.000 1.057 2256 Y CB 0.662 39.132 38.460 0.017 0.000 1.322 2256 Y HN 0.292 nan 8.280 nan 0.000 0.457 2257 V N 3.470 123.581 119.914 0.328 0.000 2.432 2257 V HA 0.267 4.353 4.120 -0.057 0.000 0.275 2257 V C 0.491 176.833 176.094 0.413 0.000 1.043 2257 V CA -0.480 62.024 62.300 0.339 0.000 0.925 2257 V CB 1.328 33.318 31.823 0.278 0.000 0.985 2257 V HN 0.935 nan 8.190 nan 0.000 0.466 2258 K N 2.601 123.213 120.400 0.354 0.000 2.242 2258 K HA 0.244 4.530 4.320 -0.057 0.000 0.200 2258 K C 0.191 176.948 176.600 0.261 0.000 1.050 2258 K CA 0.600 57.065 56.287 0.297 0.000 0.981 2258 K CB 0.532 33.137 32.500 0.175 0.000 0.795 2258 K HN 0.690 nan 8.250 nan 0.000 0.477 2259 E N -0.266 120.109 120.200 0.292 0.000 2.366 2259 E HA 0.353 4.669 4.350 -0.057 0.000 0.278 2259 E C -1.450 175.378 176.600 0.379 0.000 0.923 2259 E CA -0.745 55.785 56.400 0.217 0.000 0.761 2259 E CB 2.076 31.841 29.700 0.108 0.000 1.231 2259 E HN -0.045 nan 8.360 nan 0.000 0.443 2260 F N -0.383 119.718 119.950 0.252 0.000 2.713 2260 F HA 0.623 5.112 4.527 -0.064 0.000 0.311 2260 F C -1.909 174.107 175.800 0.360 0.000 1.141 2260 F CA -1.208 56.960 58.000 0.280 0.000 0.939 2260 F CB 0.804 39.944 39.000 0.233 0.000 1.325 2260 F HN 0.243 nan 8.300 nan 0.000 0.453 2261 L N 2.605 124.168 121.223 0.567 0.000 2.332 2261 L HA 0.668 4.974 4.340 -0.057 0.000 0.269 2261 L C -0.769 176.498 176.870 0.661 0.000 1.016 2261 L CA -1.245 53.908 54.840 0.521 0.000 0.809 2261 L CB 1.783 44.014 42.059 0.287 0.000 1.280 2261 L HN 0.500 nan 8.230 nan 0.000 0.447 2262 I N 1.215 122.141 120.570 0.592 0.000 2.466 2262 I HA 0.335 4.471 4.170 -0.057 0.000 0.289 2262 I C -0.154 176.243 176.117 0.467 0.000 1.026 2262 I CA -0.030 61.551 61.300 0.468 0.000 1.078 2262 I CB 1.864 40.022 38.000 0.264 0.000 1.249 2262 I HN 0.745 nan 8.210 nan 0.000 0.429 2263 S N 4.591 120.560 115.700 0.449 0.000 2.638 2263 S HA 0.915 5.351 4.470 -0.057 0.000 0.302 2263 S C -0.366 174.519 174.600 0.475 0.000 1.096 2263 S CA -0.516 57.947 58.200 0.438 0.000 0.953 2263 S CB 2.423 65.865 63.200 0.403 0.000 1.107 2263 S HN 0.649 nan 8.310 nan 0.000 0.503 2264 S N 0.090 116.090 115.700 0.499 0.000 2.618 2264 S HA 0.866 5.302 4.470 -0.057 0.000 0.277 2264 S C -0.808 173.813 174.600 0.035 0.000 1.138 2264 S CA -0.696 57.713 58.200 0.348 0.000 0.844 2264 S CB 1.428 64.780 63.200 0.253 0.000 1.127 2264 S HN 1.316 nan 8.310 nan 0.000 0.474 2265 S N -0.514 115.016 115.700 -0.283 0.000 2.537 2265 S HA 0.413 4.849 4.470 -0.057 0.000 0.271 2265 S C -0.334 174.126 174.600 -0.233 0.000 1.148 2265 S CA -0.520 57.312 58.200 -0.613 0.000 0.868 2265 S CB 1.917 64.042 63.200 -1.792 0.000 1.115 2265 S HN 0.790 nan 8.310 nan 0.000 0.461 2266 Q N 0.523 120.217 119.800 -0.177 0.000 2.339 2266 Q HA 0.034 4.340 4.340 -0.057 0.000 0.205 2266 Q C 0.426 176.426 176.000 0.000 0.000 0.925 2266 Q CA 1.111 56.893 55.803 -0.034 0.000 0.898 2266 Q CB 0.168 28.889 28.738 -0.028 0.000 1.013 2266 Q HN 0.823 nan 8.270 nan 0.000 0.504 2267 D N -2.269 118.031 120.400 -0.167 0.000 2.417 2267 D HA 0.090 4.696 4.640 -0.057 0.000 0.207 2267 D C 1.133 177.158 176.300 -0.458 0.000 1.075 2267 D CA 0.867 54.779 54.000 -0.147 0.000 0.851 2267 D CB 0.396 41.162 40.800 -0.057 0.000 0.976 2267 D HN 0.206 nan 8.370 nan 0.000 0.505 2268 G N 0.157 108.378 108.800 -0.965 0.000 2.176 2268 G HA2 -0.306 3.620 3.960 -0.057 0.000 0.253 2268 G HA3 -0.306 3.620 3.960 -0.057 0.000 0.253 2268 G C 0.908 175.263 174.900 -0.908 0.000 0.979 2268 G CA 0.586 44.813 45.100 -1.455 0.000 0.641 2268 G HN 0.487 nan 8.290 nan 0.000 0.530 2269 H N 0.019 118.826 119.070 -0.437 0.000 2.594 2269 H HA 0.154 4.677 4.556 -0.054 0.000 0.274 2269 H C 1.515 176.764 175.328 -0.132 0.000 0.982 2269 H CA 1.072 57.037 56.048 -0.137 0.000 1.228 2269 H CB 0.398 30.109 29.762 -0.085 0.000 1.447 2269 H HN 0.746 nan 8.280 nan 0.000 0.485 2270 Q N 0.096 119.750 119.800 -0.243 0.000 2.282 2270 Q HA 0.392 4.698 4.340 -0.057 0.000 0.260 2270 Q C -1.473 174.267 176.000 -0.434 0.000 0.964 2270 Q CA -0.714 54.998 55.803 -0.152 0.000 0.880 2270 Q CB 1.947 30.642 28.738 -0.072 0.000 1.286 2270 Q HN 0.059 nan 8.270 nan 0.000 0.445 2271 W N 0.825 122.099 121.300 -0.044 0.000 2.781 2271 W HA 0.562 5.184 4.660 -0.063 0.000 0.345 2271 W C -0.810 175.711 176.519 0.004 0.000 1.085 2271 W CA -0.594 56.728 57.345 -0.038 0.000 1.198 2271 W CB 2.629 32.043 29.460 -0.076 0.000 1.423 2271 W HN 0.477 nan 8.180 nan 0.000 0.532 2272 T N 2.807 117.520 114.554 0.265 0.000 2.879 2272 T HA 0.453 4.769 4.350 -0.057 0.000 0.290 2272 T C -0.518 174.347 174.700 0.275 0.000 0.993 2272 T CA -0.725 61.494 62.100 0.197 0.000 0.975 2272 T CB 0.685 69.621 68.868 0.114 0.000 0.981 2272 T HN 0.114 nan 8.240 nan 0.000 0.439 2273 L N 2.784 124.175 121.223 0.281 0.000 2.426 2273 L HA 0.376 4.682 4.340 -0.057 0.000 0.271 2273 L C 0.148 177.296 176.870 0.465 0.000 1.169 2273 L CA -0.564 54.484 54.840 0.347 0.000 0.836 2273 L CB 0.290 42.522 42.059 0.289 0.000 1.112 2273 L HN 0.603 nan 8.230 nan 0.000 0.465 2274 F N 3.098 123.249 119.950 0.335 0.000 2.472 2274 F HA 0.253 4.752 4.527 -0.046 0.000 0.364 2274 F C -0.204 175.778 175.800 0.304 0.000 1.090 2274 F CA 0.014 58.222 58.000 0.346 0.000 1.188 2274 F CB 0.182 39.419 39.000 0.396 0.000 1.105 2274 F HN 0.095 nan 8.300 nan 0.000 0.536 2275 F N 4.644 124.376 119.950 -0.362 0.000 2.425 2275 F HA 0.501 4.992 4.527 -0.060 0.000 0.331 2275 F C -0.074 175.535 175.800 -0.319 0.000 1.085 2275 F CA -0.468 57.386 58.000 -0.244 0.000 1.028 2275 F CB 1.623 40.506 39.000 -0.195 0.000 1.177 2275 F HN 0.404 nan 8.300 nan 0.000 0.487 2276 Q N 1.974 121.733 119.800 -0.068 0.000 2.353 2276 Q HA 0.263 4.569 4.340 -0.057 0.000 0.275 2276 Q C -0.816 175.158 176.000 -0.043 0.000 1.029 2276 Q CA -0.677 55.103 55.803 -0.040 0.000 0.848 2276 Q CB 1.482 30.212 28.738 -0.014 0.000 1.390 2276 Q HN 0.700 nan 8.270 nan 0.000 0.401 2277 N N 1.786 120.481 118.700 -0.009 0.000 2.716 2277 N HA -0.254 4.452 4.740 -0.057 0.000 0.250 2277 N C 0.405 175.914 175.510 -0.002 0.000 1.033 2277 N CA 1.753 54.797 53.050 -0.010 0.000 0.727 2277 N CB -1.226 37.244 38.487 -0.029 0.000 0.950 2277 N HN 1.065 nan 8.380 nan 0.000 0.541 2278 G N -1.217 107.615 108.800 0.052 0.000 2.176 2278 G HA2 -0.335 3.591 3.960 -0.057 0.000 0.253 2278 G HA3 -0.335 3.591 3.960 -0.057 0.000 0.253 2278 G C -0.040 174.918 174.900 0.096 0.000 0.979 2278 G CA 0.974 46.135 45.100 0.102 0.000 0.641 2278 G HN 0.889 nan 8.290 nan 0.000 0.530 2279 K N -1.256 119.071 120.400 -0.122 0.000 2.548 2279 K HA 0.721 5.007 4.320 -0.057 0.000 0.282 2279 K C -0.262 175.702 176.600 -1.060 0.000 1.006 2279 K CA -0.971 55.027 56.287 -0.482 0.000 0.892 2279 K CB 1.566 33.913 32.500 -0.256 0.000 1.499 2279 K HN 0.298 nan 8.250 nan 0.000 0.433 2280 V N 1.899 121.090 119.914 -1.205 0.000 2.584 2280 V HA -0.041 4.045 4.120 -0.057 0.000 0.303 2280 V C 0.340 176.187 176.094 -0.412 0.000 1.035 2280 V CA 0.090 61.894 62.300 -0.827 0.000 1.172 2280 V CB -0.034 31.531 31.823 -0.430 0.000 0.896 2280 V HN 0.705 nan 8.190 nan 0.000 0.486 2281 K N 5.436 125.672 120.400 -0.274 0.000 2.383 2281 K HA 0.220 4.506 4.320 -0.057 0.000 0.286 2281 K C -0.741 175.643 176.600 -0.360 0.000 1.051 2281 K CA 0.038 56.126 56.287 -0.332 0.000 0.974 2281 K CB 0.728 33.008 32.500 -0.366 0.000 0.968 2281 K HN 0.437 nan 8.250 nan 0.000 0.475 2282 V N 7.158 126.869 119.914 -0.339 0.000 2.320 2282 V HA 0.259 4.345 4.120 -0.057 0.000 0.265 2282 V C -0.286 175.586 176.094 -0.370 0.000 1.048 2282 V CA -0.594 61.559 62.300 -0.244 0.000 0.865 2282 V CB -0.664 31.076 31.823 -0.137 0.000 1.043 2282 V HN 0.572 nan 8.190 nan 0.000 0.474 2283 F N 3.109 122.815 119.950 -0.406 0.000 2.495 2283 F HA 0.266 4.764 4.527 -0.048 0.000 0.365 2283 F C 1.070 176.570 175.800 -0.501 0.000 1.090 2283 F CA -0.038 57.600 58.000 -0.604 0.000 1.235 2283 F CB 0.570 38.800 39.000 -1.284 0.000 1.119 2283 F HN 0.386 nan 8.300 nan 0.000 0.562 2284 Q N 3.027 122.772 119.800 -0.092 0.000 2.314 2284 Q HA 0.310 4.616 4.340 -0.057 0.000 0.257 2284 Q C 0.534 176.593 176.000 0.098 0.000 0.975 2284 Q CA -0.124 55.679 55.803 0.000 0.000 0.933 2284 Q CB 1.402 30.145 28.738 0.009 0.000 1.195 2284 Q HN 0.917 nan 8.270 nan 0.000 0.426 2285 G N 2.909 111.828 108.800 0.197 0.000 3.329 2285 G HA2 0.153 4.079 3.960 -0.057 0.000 0.180 2285 G HA3 0.153 4.079 3.960 -0.057 0.000 0.180 2285 G C 0.227 175.246 174.900 0.199 0.000 1.640 2285 G CA -0.318 44.985 45.100 0.338 0.000 1.018 2285 G HN 0.468 nan 8.290 nan 0.000 0.581 2286 N N 0.165 118.983 118.700 0.198 0.000 2.493 2286 N HA 0.249 4.955 4.740 -0.057 0.000 0.275 2286 N C 0.166 175.630 175.510 -0.076 0.000 1.186 2286 N CA -0.034 53.023 53.050 0.011 0.000 0.978 2286 N CB 1.766 40.220 38.487 -0.056 0.000 1.184 2286 N HN 0.417 nan 8.380 nan 0.000 0.487 2287 Q N -0.020 119.567 119.800 -0.355 0.000 2.149 2287 Q HA 0.110 4.416 4.340 -0.057 0.000 0.221 2287 Q C -0.891 174.648 176.000 -0.770 0.000 0.807 2287 Q CA -0.070 55.519 55.803 -0.357 0.000 1.000 2287 Q CB 0.707 29.359 28.738 -0.143 0.000 1.157 2287 Q HN 0.676 nan 8.270 nan 0.000 0.487 2288 D N -1.794 117.832 120.400 -1.291 0.000 2.792 2288 D HA -0.008 4.598 4.640 -0.057 0.000 0.335 2288 D C 0.074 175.714 176.300 -1.100 0.000 1.353 2288 D CA -0.350 52.919 54.000 -1.218 0.000 0.839 2288 D CB 0.037 40.230 40.800 -1.012 0.000 1.396 2288 D HN -0.138 nan 8.370 nan 0.000 0.479 2289 S N -1.428 113.860 115.700 -0.686 0.000 2.557 2289 S HA 0.253 4.689 4.470 -0.057 0.000 0.223 2289 S C 0.547 175.110 174.600 -0.061 0.000 0.969 2289 S CA -0.130 57.968 58.200 -0.170 0.000 0.927 2289 S CB -0.845 62.441 63.200 0.143 0.000 0.806 2289 S HN 0.513 nan 8.310 nan 0.000 0.489 2290 F N -0.732 119.202 119.950 -0.027 0.000 2.876 2290 F HA 0.477 4.969 4.527 -0.058 0.000 0.344 2290 F C 0.096 175.905 175.800 0.016 0.000 1.029 2290 F CA -0.643 57.366 58.000 0.015 0.000 1.154 2290 F CB -0.360 38.663 39.000 0.037 0.000 1.040 2290 F HN -0.115 nan 8.300 nan 0.000 0.576 2291 T N 4.394 118.877 114.554 -0.118 0.000 2.771 2291 T HA 0.425 4.741 4.350 -0.057 0.000 0.291 2291 T C -2.633 172.042 174.700 -0.041 0.000 0.954 2291 T CA -1.316 60.784 62.100 -0.000 0.000 1.045 2291 T CB 1.420 70.255 68.868 -0.055 0.000 0.917 2291 T HN -0.192 nan 8.240 nan 0.000 0.484 2292 P HA 0.328 nan 4.420 nan 0.000 0.271 2292 P C -1.008 176.293 177.300 0.001 0.000 1.218 2292 P CA -0.461 62.628 63.100 -0.019 0.000 0.780 2292 P CB 0.587 32.282 31.700 -0.008 0.000 0.901 2293 V N 3.447 123.367 119.914 0.009 0.000 2.531 2293 V HA 0.254 4.340 4.120 -0.057 0.000 0.301 2293 V C -0.103 176.028 176.094 0.061 0.000 1.034 2293 V CA -0.693 61.632 62.300 0.041 0.000 0.865 2293 V CB 2.237 34.098 31.823 0.062 0.000 0.995 2293 V HN 0.206 nan 8.190 nan 0.000 0.424 2294 V N 4.847 124.797 119.914 0.061 0.000 2.407 2294 V HA 0.462 4.548 4.120 -0.057 0.000 0.278 2294 V C 0.019 176.165 176.094 0.088 0.000 1.037 2294 V CA -0.615 61.722 62.300 0.061 0.000 0.900 2294 V CB 1.550 33.401 31.823 0.046 0.000 0.983 2294 V HN 0.825 nan 8.190 nan 0.000 0.459 2295 N N 2.402 121.161 118.700 0.099 0.000 2.407 2295 N HA 0.277 4.983 4.740 -0.057 0.000 0.277 2295 N C -0.485 175.079 175.510 0.090 0.000 0.995 2295 N CA -0.096 53.035 53.050 0.136 0.000 0.903 2295 N CB 2.059 40.665 38.487 0.200 0.000 1.218 2295 N HN 0.652 nan 8.380 nan 0.000 0.487 2296 S N 2.107 117.876 115.700 0.116 0.000 2.565 2296 S HA 0.391 4.827 4.470 -0.057 0.000 0.276 2296 S C -0.387 174.289 174.600 0.126 0.000 1.326 2296 S CA -0.366 57.891 58.200 0.096 0.000 1.045 2296 S CB 0.259 63.516 63.200 0.095 0.000 0.918 2296 S HN 0.313 nan 8.310 nan 0.000 0.505 2297 L N 4.510 125.771 121.223 0.064 0.000 2.294 2297 L HA 0.537 4.843 4.340 -0.057 0.000 0.283 2297 L C -0.573 176.436 176.870 0.233 0.000 1.015 2297 L CA -0.096 54.766 54.840 0.037 0.000 0.831 2297 L CB 1.504 43.454 42.059 -0.183 0.000 1.217 2297 L HN 0.654 nan 8.230 nan 0.000 0.420 2298 D N 3.818 124.448 120.400 0.382 0.000 2.855 2298 D HA 0.549 5.155 4.640 -0.057 0.000 0.241 2298 D C -2.573 173.915 176.300 0.313 0.000 1.277 2298 D CA -1.274 52.901 54.000 0.291 0.000 0.918 2298 D CB 2.103 43.008 40.800 0.176 0.000 1.462 2298 D HN 0.149 nan 8.370 nan 0.000 0.559 2299 P HA 0.281 nan 4.420 nan 0.000 0.270 2299 P C -2.572 174.891 177.300 0.271 0.000 1.223 2299 P CA -1.000 62.210 63.100 0.184 0.000 0.785 2299 P CB 0.030 31.793 31.700 0.105 0.000 0.923 2300 P HA 0.004 nan 4.420 nan 0.000 0.268 2300 P C -0.772 176.663 177.300 0.226 0.000 1.208 2300 P CA 0.036 63.246 63.100 0.184 0.000 0.777 2300 P CB 0.267 32.031 31.700 0.108 0.000 0.875 2301 L N 3.942 125.307 121.223 0.235 0.000 2.265 2301 L HA 0.331 4.637 4.340 -0.057 0.000 0.289 2301 L C -1.073 175.898 176.870 0.169 0.000 1.033 2301 L CA -0.101 54.895 54.840 0.259 0.000 0.814 2301 L CB -0.070 42.177 42.059 0.314 0.000 1.203 2301 L HN 0.186 nan 8.230 nan 0.000 0.423 2302 L N 6.181 127.487 121.223 0.137 0.000 2.261 2302 L HA 0.621 4.927 4.340 -0.057 0.000 0.289 2302 L C -0.205 176.732 176.870 0.112 0.000 1.059 2302 L CA -0.030 54.870 54.840 0.100 0.000 0.816 2302 L CB 0.932 43.031 42.059 0.067 0.000 1.191 2302 L HN 0.700 nan 8.230 nan 0.000 0.431 2303 T N 0.924 115.562 114.554 0.140 0.000 2.840 2303 T HA 0.230 4.546 4.350 -0.057 0.000 0.317 2303 T C 0.368 175.184 174.700 0.193 0.000 1.401 2303 T CA -0.749 61.439 62.100 0.147 0.000 1.028 2303 T CB 2.677 71.649 68.868 0.174 0.000 1.317 2303 T HN 0.559 nan 8.240 nan 0.000 0.495 2304 R N -0.401 120.153 120.500 0.090 0.000 2.146 2304 R HA 0.221 4.527 4.340 -0.057 0.000 0.206 2304 R C -0.523 175.551 176.300 -0.376 0.000 1.049 2304 R CA 0.635 56.710 56.100 -0.041 0.000 1.029 2304 R CB 0.280 30.484 30.300 -0.159 0.000 0.949 2304 R HN 0.588 nan 8.270 nan 0.000 0.471 2305 Y N -0.032 120.126 120.300 -0.237 0.000 2.509 2305 Y HA 0.512 5.030 4.550 -0.053 0.000 0.341 2305 Y C -0.575 175.252 175.900 -0.122 0.000 1.038 2305 Y CA -0.909 57.021 58.100 -0.282 0.000 1.089 2305 Y CB 2.001 40.346 38.460 -0.192 0.000 1.241 2305 Y HN -0.068 nan 8.280 nan 0.000 0.468 2306 L N 2.832 124.084 121.223 0.049 0.000 2.401 2306 L HA 0.695 5.001 4.340 -0.057 0.000 0.266 2306 L C -1.241 175.670 176.870 0.067 0.000 0.991 2306 L CA -0.673 54.227 54.840 0.099 0.000 0.818 2306 L CB 1.762 43.806 42.059 -0.024 0.000 1.321 2306 L HN 0.680 nan 8.230 nan 0.000 0.413 2307 R N 5.165 125.681 120.500 0.026 0.000 2.532 2307 R HA 0.581 4.887 4.340 -0.057 0.000 0.297 2307 R C -1.348 174.829 176.300 -0.205 0.000 0.984 2307 R CA -0.841 55.110 56.100 -0.248 0.000 0.884 2307 R CB 2.191 32.085 30.300 -0.677 0.000 1.182 2307 R HN 0.409 nan 8.270 nan 0.000 0.442 2308 I N 3.712 124.136 120.570 -0.244 0.000 2.331 2308 I HA 0.245 4.381 4.170 -0.057 0.000 0.292 2308 I C 0.120 176.160 176.117 -0.128 0.000 0.998 2308 I CA -0.401 60.825 61.300 -0.124 0.000 1.267 2308 I CB 1.246 39.108 38.000 -0.231 0.000 1.386 2308 I HN 0.532 nan 8.210 nan 0.000 0.476 2309 H N 6.203 125.414 119.070 0.234 0.000 2.697 2309 H HA 0.301 4.822 4.556 -0.058 0.000 0.270 2309 H C -2.384 173.144 175.328 0.334 0.000 1.188 2309 H CA -1.770 54.446 56.048 0.279 0.000 1.322 2309 H CB 1.163 31.070 29.762 0.242 0.000 1.405 2309 H HN 0.207 nan 8.280 nan 0.000 0.502 2310 P HA -0.021 nan 4.420 nan 0.000 0.264 2310 P C 0.758 178.331 177.300 0.455 0.000 1.193 2310 P CA 0.133 63.474 63.100 0.402 0.000 0.763 2310 P CB 1.199 33.044 31.700 0.242 0.000 0.810 2311 Q N 0.707 120.790 119.800 0.472 0.000 2.471 2311 Q HA 0.134 4.440 4.340 -0.057 0.000 0.241 2311 Q C 0.513 176.700 176.000 0.312 0.000 0.886 2311 Q CA 0.889 56.918 55.803 0.377 0.000 0.953 2311 Q CB 0.313 29.190 28.738 0.230 0.000 1.108 2311 Q HN 0.606 nan 8.270 nan 0.000 0.575 2312 S N -0.740 115.141 115.700 0.302 0.000 2.579 2312 S HA 0.742 5.178 4.470 -0.057 0.000 0.272 2312 S C -1.519 173.216 174.600 0.224 0.000 1.141 2312 S CA -0.898 57.269 58.200 -0.055 0.000 0.843 2312 S CB 1.661 64.773 63.200 -0.147 0.000 1.122 2312 S HN 0.313 nan 8.310 nan 0.000 0.468 2313 W N -0.711 120.562 121.300 -0.045 0.000 3.066 2313 W HA 0.731 5.356 4.660 -0.058 0.000 0.330 2313 W C -2.342 174.038 176.519 -0.231 0.000 1.253 2313 W CA -1.249 56.026 57.345 -0.117 0.000 1.187 2313 W CB 0.567 29.962 29.460 -0.108 0.000 1.434 2313 W HN 0.491 nan 8.180 nan 0.000 0.572 2314 V N 4.196 123.965 119.914 -0.240 0.000 2.370 2314 V HA 0.298 4.384 4.120 -0.057 0.000 0.279 2314 V C 0.874 176.948 176.094 -0.034 0.000 1.029 2314 V CA 0.454 62.544 62.300 -0.349 0.000 0.870 2314 V CB 0.310 31.636 31.823 -0.829 0.000 0.984 2314 V HN 0.957 nan 8.190 nan 0.000 0.451 2315 H N 2.261 121.290 119.070 -0.068 0.000 4.642 2315 H HA -0.180 4.342 4.556 -0.057 0.000 0.072 2315 H C 0.345 175.727 175.328 0.089 0.000 0.606 2315 H CA 2.128 58.167 56.048 -0.015 0.000 1.026 2315 H CB -0.408 29.310 29.762 -0.072 0.000 0.752 2315 H HN 0.670 nan 8.280 nan 0.000 0.823 2316 Q N 0.495 120.388 119.800 0.155 0.000 2.416 2316 Q HA 0.502 4.808 4.340 -0.057 0.000 0.281 2316 Q C -0.263 175.541 176.000 -0.326 0.000 1.067 2316 Q CA -0.651 55.056 55.803 -0.160 0.000 0.809 2316 Q CB 2.661 31.235 28.738 -0.274 0.000 1.418 2316 Q HN 0.349 nan 8.270 nan 0.000 0.411 2317 I N 1.549 121.693 120.570 -0.709 0.000 2.452 2317 I HA 0.360 4.496 4.170 -0.057 0.000 0.287 2317 I C -0.046 175.759 176.117 -0.520 0.000 1.079 2317 I CA 0.116 61.037 61.300 -0.632 0.000 1.387 2317 I CB 0.572 38.047 38.000 -0.875 0.000 1.404 2317 I HN 0.517 nan 8.210 nan 0.000 0.522 2318 A N 7.965 130.608 122.820 -0.295 0.000 2.455 2318 A HA 0.862 5.148 4.320 -0.057 0.000 0.300 2318 A C -1.113 176.451 177.584 -0.034 0.000 1.040 2318 A CA -0.470 51.423 52.037 -0.239 0.000 0.697 2318 A CB 1.428 20.286 19.000 -0.237 0.000 1.265 2318 A HN 0.636 nan 8.150 nan 0.000 0.407 2319 L N 1.899 123.167 121.223 0.075 0.000 2.436 2319 L HA 0.627 4.933 4.340 -0.057 0.000 0.268 2319 L C -0.257 176.698 176.870 0.142 0.000 0.974 2319 L CA -0.497 54.427 54.840 0.139 0.000 0.826 2319 L CB 2.482 44.686 42.059 0.241 0.000 1.291 2319 L HN 0.857 nan 8.230 nan 0.000 0.406 2320 R N 3.584 124.125 120.500 0.069 0.000 2.670 2320 R HA 0.845 5.151 4.340 -0.057 0.000 0.289 2320 R C -0.916 175.369 176.300 -0.025 0.000 0.965 2320 R CA -0.763 55.359 56.100 0.037 0.000 0.899 2320 R CB 2.505 32.818 30.300 0.021 0.000 1.173 2320 R HN 0.602 nan 8.270 nan 0.000 0.456 2321 M N -0.621 118.957 119.600 -0.037 0.000 2.683 2321 M HA 0.629 5.075 4.480 -0.057 0.000 0.274 2321 M C -1.373 174.898 176.300 -0.048 0.000 1.272 2321 M CA -0.836 54.424 55.300 -0.067 0.000 0.833 2321 M CB 2.236 34.777 32.600 -0.099 0.000 1.708 2321 M HN 0.329 nan 8.290 nan 0.000 0.463 2322 E N 0.123 120.296 120.200 -0.046 0.000 2.367 2322 E HA 0.823 5.139 4.350 -0.057 0.000 0.273 2322 E C -2.109 174.483 176.600 -0.014 0.000 0.903 2322 E CA -0.812 55.577 56.400 -0.019 0.000 0.764 2322 E CB 2.644 32.336 29.700 -0.013 0.000 1.252 2322 E HN 0.699 nan 8.360 nan 0.000 0.446 2323 V N 3.326 123.244 119.914 0.007 0.000 2.555 2323 V HA 0.531 4.617 4.120 -0.057 0.000 0.302 2323 V C -0.702 175.369 176.094 -0.038 0.000 1.038 2323 V CA -0.803 61.500 62.300 0.007 0.000 0.887 2323 V CB 1.261 33.138 31.823 0.090 0.000 0.991 2323 V HN 0.554 nan 8.190 nan 0.000 0.434 2324 L N 3.714 124.912 121.223 -0.041 0.000 2.334 2324 L HA 1.034 5.340 4.340 -0.057 0.000 0.276 2324 L C 0.665 177.494 176.870 -0.069 0.000 1.014 2324 L CA 0.562 55.373 54.840 -0.049 0.000 0.815 2324 L CB 1.648 43.694 42.059 -0.022 0.000 1.268 2324 L HN 0.939 nan 8.230 nan 0.000 0.428 2325 G N -0.087 108.664 108.800 -0.081 0.000 2.452 2325 G HA2 0.492 4.418 3.960 -0.057 0.000 0.224 2325 G HA3 0.492 4.418 3.960 -0.057 0.000 0.224 2325 G C -1.227 173.622 174.900 -0.085 0.000 1.208 2325 G CA 0.111 45.162 45.100 -0.083 0.000 0.946 2325 G HN 1.082 nan 8.290 nan 0.000 0.481 2326 c N -1.704 116.839 118.600 -0.094 0.000 3.263 2326 c HA 0.821 5.357 4.570 -0.057 0.000 0.369 2326 c C -0.610 173.430 174.090 -0.084 0.000 1.634 2326 c CA 0.116 56.397 56.329 -0.079 0.000 1.143 2326 c CB 0.963 43.446 42.510 -0.045 0.000 1.910 2326 c HN 1.280 nan 8.230 nan 0.000 0.425 2327 E N 2.551 122.715 120.200 -0.060 0.000 2.390 2327 E HA 0.497 4.813 4.350 -0.057 0.000 0.261 2327 E C 0.401 176.981 176.600 -0.034 0.000 1.076 2327 E CA 0.479 56.848 56.400 -0.051 0.000 0.905 2327 E CB 1.081 30.758 29.700 -0.037 0.000 0.984 2327 E HN 1.259 nan 8.360 nan 0.000 0.427 2328 A N 0.000 122.805 122.820 -0.025 0.000 2.254 2328 A HA 0.000 4.286 4.320 -0.057 0.000 0.244 2328 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2328 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2328 A HN 0.000 nan 8.150 nan 0.000 0.486