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 3hny_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 0.000 174.597 174.600 -0.004 0.000 1.055 2173 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2173 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2174 c N 2.218 120.816 118.600 -0.003 0.000 3.471 2174 c HA 0.767 5.300 4.570 -0.061 0.000 0.191 2174 c C 0.323 174.406 174.090 -0.012 0.000 1.480 2174 c CA 0.066 56.389 56.329 -0.010 0.000 1.281 2174 c CB -0.847 41.660 42.510 -0.006 0.000 1.898 2174 c HN 0.536 nan 8.230 nan 0.000 0.533 2175 S N 2.112 117.804 115.700 -0.013 0.000 2.941 2175 S HA 0.311 4.744 4.470 -0.061 0.000 0.248 2175 S C -0.140 174.450 174.600 -0.018 0.000 0.962 2175 S CA -0.326 57.867 58.200 -0.012 0.000 1.092 2175 S CB -0.113 63.088 63.200 0.001 0.000 1.113 2175 S HN 0.626 nan 8.310 nan 0.000 0.512 2176 M N 3.858 123.440 119.600 -0.031 0.000 2.211 2176 M HA 0.330 4.774 4.480 -0.061 0.000 0.356 2176 M C -2.598 173.677 176.300 -0.042 0.000 1.216 2176 M CA -2.687 52.593 55.300 -0.032 0.000 1.134 2176 M CB -0.181 32.395 32.600 -0.039 0.000 1.564 2176 M HN -0.038 nan 8.290 nan 0.000 0.463 2177 P HA 0.098 nan 4.420 nan 0.000 0.271 2177 P C 0.358 177.631 177.300 -0.046 0.000 1.220 2177 P CA 0.042 63.126 63.100 -0.026 0.000 0.768 2177 P CB 0.638 32.337 31.700 -0.002 0.000 0.848 2178 L N 1.940 123.122 121.223 -0.068 0.000 2.270 2178 L HA 0.163 4.467 4.340 -0.061 0.000 0.210 2178 L C 1.645 178.488 176.870 -0.045 0.000 1.104 2178 L CA 1.357 56.134 54.840 -0.105 0.000 0.804 2178 L CB -0.473 41.442 42.059 -0.240 0.000 0.937 2178 L HN 0.685 nan 8.230 nan 0.000 0.450 2179 G N -2.338 106.458 108.800 -0.007 0.000 3.216 2179 G HA2 -0.132 3.792 3.960 -0.061 0.000 0.221 2179 G HA3 -0.132 3.792 3.960 -0.061 0.000 0.221 2179 G C 0.753 175.669 174.900 0.026 0.000 0.949 2179 G CA -0.352 44.754 45.100 0.011 0.000 0.952 2179 G HN -0.150 nan 8.290 nan 0.000 0.657 2180 M N 0.628 120.246 119.600 0.030 0.000 2.099 2180 M HA 0.071 4.515 4.480 -0.061 0.000 0.262 2180 M C 2.014 178.329 176.300 0.025 0.000 1.067 2180 M CA 1.921 57.237 55.300 0.027 0.000 1.124 2180 M CB -0.973 31.638 32.600 0.019 0.000 1.353 2180 M HN 0.465 nan 8.290 nan 0.000 0.410 2181 E N 0.492 120.711 120.200 0.031 0.000 2.072 2181 E HA -0.139 4.174 4.350 -0.061 0.000 0.190 2181 E C 1.925 178.548 176.600 0.039 0.000 0.982 2181 E CA 1.638 58.066 56.400 0.047 0.000 0.803 2181 E CB 0.162 29.909 29.700 0.078 0.000 0.755 2181 E HN 0.507 nan 8.360 nan 0.000 0.453 2182 S N -0.146 115.571 115.700 0.028 0.000 2.489 2182 S HA -0.026 4.408 4.470 -0.061 0.000 0.228 2182 S C 0.797 175.406 174.600 0.014 0.000 0.995 2182 S CA 0.742 58.954 58.200 0.020 0.000 0.934 2182 S CB -0.088 63.120 63.200 0.013 0.000 0.771 2182 S HN 0.320 nan 8.310 nan 0.000 0.522 2183 K N -0.529 119.880 120.400 0.015 0.000 3.391 2183 K HA -0.195 4.089 4.320 -0.061 0.000 0.307 2183 K C 1.127 177.733 176.600 0.009 0.000 1.304 2183 K CA 0.531 56.825 56.287 0.011 0.000 0.904 2183 K CB -2.242 30.262 32.500 0.006 0.000 1.293 2183 K HN 0.523 nan 8.250 nan 0.000 0.470 2184 A N 0.728 123.553 122.820 0.009 0.000 2.019 2184 A HA -0.019 4.265 4.320 -0.061 0.000 0.219 2184 A C 1.020 178.614 177.584 0.016 0.000 1.164 2184 A CA 0.906 52.947 52.037 0.007 0.000 0.644 2184 A CB -0.160 18.840 19.000 0.001 0.000 0.805 2184 A HN 0.359 nan 8.150 nan 0.000 0.449 2185 I N 1.526 122.113 120.570 0.027 0.000 2.301 2185 I HA 0.112 4.246 4.170 -0.061 0.000 0.292 2185 I C -0.072 176.055 176.117 0.017 0.000 1.046 2185 I CA -0.332 60.992 61.300 0.039 0.000 1.282 2185 I CB 1.270 39.313 38.000 0.071 0.000 1.409 2185 I HN 0.053 nan 8.210 nan 0.000 0.484 2186 S N 4.245 119.951 115.700 0.009 0.000 2.632 2186 S HA 0.075 4.509 4.470 -0.061 0.000 0.267 2186 S C 0.794 175.388 174.600 -0.010 0.000 1.276 2186 S CA -0.754 57.445 58.200 -0.001 0.000 0.998 2186 S CB 1.000 64.198 63.200 -0.003 0.000 0.953 2186 S HN 0.551 nan 8.310 nan 0.000 0.547 2187 D N 1.852 122.242 120.400 -0.016 0.000 2.158 2187 D HA -0.129 4.474 4.640 -0.061 0.000 0.197 2187 D C 1.961 178.244 176.300 -0.028 0.000 0.995 2187 D CA 1.595 55.579 54.000 -0.027 0.000 0.846 2187 D CB -0.502 40.279 40.800 -0.033 0.000 0.941 2187 D HN 0.599 nan 8.370 nan 0.000 0.456 2188 A N 0.450 123.260 122.820 -0.017 0.000 2.067 2188 A HA -0.185 4.099 4.320 -0.061 0.000 0.219 2188 A C 1.970 179.550 177.584 -0.007 0.000 1.158 2188 A CA 1.080 53.112 52.037 -0.009 0.000 0.661 2188 A CB -0.473 18.526 19.000 -0.001 0.000 0.801 2188 A HN 0.249 nan 8.150 nan 0.000 0.452 2189 Q N -0.843 118.948 119.800 -0.016 0.000 2.472 2189 Q HA 0.171 4.474 4.340 -0.061 0.000 0.208 2189 Q C -0.480 175.496 176.000 -0.040 0.000 0.958 2189 Q CA 0.305 56.091 55.803 -0.028 0.000 0.932 2189 Q CB 0.036 28.755 28.738 -0.031 0.000 1.007 2189 Q HN 0.675 nan 8.270 nan 0.000 0.508 2190 I N 0.991 121.536 120.570 -0.042 0.000 2.389 2190 I HA 0.254 4.387 4.170 -0.061 0.000 0.288 2190 I C 0.026 176.099 176.117 -0.074 0.000 0.999 2190 I CA -0.550 60.708 61.300 -0.070 0.000 1.129 2190 I CB 1.806 39.756 38.000 -0.083 0.000 1.288 2190 I HN -0.071 nan 8.210 nan 0.000 0.444 2191 T N 2.359 116.872 114.554 -0.069 0.000 2.804 2191 T HA 0.968 5.282 4.350 -0.061 0.000 0.290 2191 T C -0.682 173.935 174.700 -0.138 0.000 1.099 2191 T CA -0.907 61.165 62.100 -0.046 0.000 1.011 2191 T CB 2.327 71.236 68.868 0.070 0.000 1.291 2191 T HN 0.771 nan 8.240 nan 0.000 0.523 2192 A N 0.151 122.867 122.820 -0.173 0.000 2.586 2192 A HA 0.716 5.000 4.320 -0.061 0.000 0.290 2192 A C 1.029 178.150 177.584 -0.771 0.000 1.086 2192 A CA -0.081 51.658 52.037 -0.496 0.000 0.665 2192 A CB 0.649 19.327 19.000 -0.537 0.000 1.279 2192 A HN 1.512 nan 8.150 nan 0.000 0.423 2193 S N 0.044 114.882 115.700 -1.438 0.000 2.382 2193 S HA 0.166 4.599 4.470 -0.061 0.000 0.228 2193 S C 0.896 175.255 174.600 -0.402 0.000 1.027 2193 S CA 1.548 59.024 58.200 -1.208 0.000 0.991 2193 S CB -0.629 61.728 63.200 -1.404 0.000 0.823 2193 S HN 2.451 nan 8.310 nan 0.000 0.469 2194 S N -0.599 115.024 115.700 -0.128 0.000 2.615 2194 S HA 0.647 5.080 4.470 -0.061 0.000 0.268 2194 S C -1.329 173.478 174.600 0.345 0.000 1.146 2194 S CA -0.979 57.242 58.200 0.035 0.000 0.818 2194 S CB 0.817 63.983 63.200 -0.057 0.000 1.111 2194 S HN 0.941 nan 8.310 nan 0.000 0.465 2195 Y N -0.682 119.709 120.300 0.152 0.000 2.597 2195 Y HA 0.841 5.355 4.550 -0.059 0.000 0.340 2195 Y C -1.472 174.531 175.900 0.171 0.000 1.097 2195 Y CA -1.692 56.524 58.100 0.193 0.000 1.037 2195 Y CB 0.704 39.349 38.460 0.309 0.000 1.305 2195 Y HN 0.736 nan 8.280 nan 0.000 0.463 2196 F N 2.197 122.225 119.950 0.130 0.000 2.404 2196 F HA 0.657 5.147 4.527 -0.062 0.000 0.345 2196 F C -0.268 175.712 175.800 0.300 0.000 1.110 2196 F CA -0.130 57.929 58.000 0.098 0.000 1.130 2196 F CB 1.349 40.356 39.000 0.011 0.000 1.129 2196 F HN 0.750 nan 8.300 nan 0.000 0.500 2197 T N 6.298 120.612 114.554 -0.401 0.000 2.971 2197 T HA 0.587 4.900 4.350 -0.061 0.000 0.304 2197 T C -1.061 173.319 174.700 -0.535 0.000 1.038 2197 T CA -0.587 61.306 62.100 -0.344 0.000 1.007 2197 T CB 0.582 69.402 68.868 -0.079 0.000 1.055 2197 T HN 0.875 nan 8.240 nan 0.000 0.451 2198 N N 3.432 121.888 118.700 -0.407 0.000 3.387 2198 N HA 0.412 5.115 4.740 -0.061 0.000 0.322 2198 N C 0.930 176.383 175.510 -0.094 0.000 1.588 2198 N CA -0.938 51.972 53.050 -0.233 0.000 0.778 2198 N CB 0.181 38.545 38.487 -0.205 0.000 1.883 2198 N HN 0.480 nan 8.380 nan 0.000 0.628 2199 M N -0.938 118.652 119.600 -0.016 0.000 2.296 2199 M HA 0.052 4.495 4.480 -0.061 0.000 0.265 2199 M C 1.231 177.558 176.300 0.045 0.000 1.064 2199 M CA 1.379 56.684 55.300 0.008 0.000 1.109 2199 M CB -0.436 32.181 32.600 0.029 0.000 1.396 2199 M HN 0.481 nan 8.290 nan 0.000 0.430 2200 F N 0.806 120.722 119.950 -0.057 0.000 2.128 2200 F HA 0.226 4.716 4.527 -0.061 0.000 0.295 2200 F C 0.860 176.589 175.800 -0.118 0.000 1.100 2200 F CA 0.838 58.813 58.000 -0.041 0.000 1.260 2200 F CB 0.094 39.117 39.000 0.038 0.000 1.009 2200 F HN -0.015 nan 8.300 nan 0.000 0.476 2201 A N -1.082 121.594 122.820 -0.241 0.000 2.609 2201 A HA 0.622 4.905 4.320 -0.061 0.000 0.291 2201 A C -1.042 176.242 177.584 -0.501 0.000 1.096 2201 A CA -0.369 51.306 52.037 -0.603 0.000 0.684 2201 A CB 0.881 19.293 19.000 -0.980 0.000 1.282 2201 A HN -0.009 nan 8.150 nan 0.000 0.412 2202 T N 1.325 115.529 114.554 -0.582 0.000 2.934 2202 T HA 0.361 4.674 4.350 -0.061 0.000 0.328 2202 T C -1.251 173.303 174.700 -0.244 0.000 1.068 2202 T CA 0.227 62.169 62.100 -0.264 0.000 1.018 2202 T CB -0.068 68.718 68.868 -0.135 0.000 1.009 2202 T HN 0.505 nan 8.240 nan 0.000 0.471 2203 W N 2.984 124.348 121.300 0.106 0.000 1.603 2203 W HA 0.387 5.009 4.660 -0.063 0.000 0.392 2203 W C 0.633 177.223 176.519 0.120 0.000 0.661 2203 W CA -0.714 56.694 57.345 0.104 0.000 2.021 2203 W CB -0.254 29.276 29.460 0.118 0.000 1.759 2203 W HN 0.426 nan 8.180 nan 0.000 0.334 2204 S N 2.119 117.859 115.700 0.068 0.000 2.573 2204 S HA -0.015 4.419 4.470 -0.061 0.000 0.277 2204 S C -1.068 173.564 174.600 0.053 0.000 1.346 2204 S CA -0.699 57.356 58.200 -0.242 0.000 1.034 2204 S CB 0.867 63.866 63.200 -0.334 0.000 0.879 2204 S HN 0.134 nan 8.310 nan 0.000 0.528 2205 P HA -0.126 nan 4.420 nan 0.000 0.216 2205 P C 1.400 178.664 177.300 -0.059 0.000 1.150 2205 P CA 1.255 64.302 63.100 -0.088 0.000 0.843 2205 P CB -0.094 31.463 31.700 -0.238 0.000 0.787 2206 S N -1.797 113.858 115.700 -0.075 0.000 2.603 2206 S HA 0.009 4.442 4.470 -0.061 0.000 0.229 2206 S C 1.440 176.035 174.600 -0.008 0.000 0.972 2206 S CA 0.565 58.736 58.200 -0.048 0.000 0.935 2206 S CB -0.710 62.452 63.200 -0.062 0.000 0.769 2206 S HN 0.020 nan 8.310 nan 0.000 0.536 2207 K N 1.589 122.010 120.400 0.034 0.000 2.444 2207 K HA 0.348 4.631 4.320 -0.061 0.000 0.193 2207 K C 0.819 177.489 176.600 0.117 0.000 1.024 2207 K CA 0.456 56.787 56.287 0.072 0.000 1.077 2207 K CB -0.364 32.193 32.500 0.096 0.000 0.833 2207 K HN 0.478 nan 8.250 nan 0.000 0.517 2208 A N 2.082 124.967 122.820 0.109 0.000 3.033 2208 A HA 0.123 4.407 4.320 -0.061 0.000 0.250 2208 A C -0.191 177.420 177.584 0.045 0.000 1.633 2208 A CA -0.177 51.926 52.037 0.109 0.000 1.290 2208 A CB -0.455 18.600 19.000 0.091 0.000 1.048 2208 A HN 0.070 nan 8.150 nan 0.000 0.648 2209 R N 0.033 120.561 120.500 0.047 0.000 2.437 2209 R HA 0.405 4.709 4.340 -0.061 0.000 0.310 2209 R C -0.876 175.431 176.300 0.011 0.000 0.955 2209 R CA -0.976 55.138 56.100 0.025 0.000 0.851 2209 R CB 1.657 31.976 30.300 0.031 0.000 1.161 2209 R HN 0.405 nan 8.270 nan 0.000 0.446 2210 L N 4.600 125.804 121.223 -0.032 0.000 2.615 2210 L HA -0.150 4.153 4.340 -0.061 0.000 0.284 2210 L C 0.505 177.331 176.870 -0.073 0.000 1.237 2210 L CA 1.336 56.087 54.840 -0.147 0.000 0.905 2210 L CB -0.298 41.650 42.059 -0.185 0.000 1.149 2210 L HN 0.752 nan 8.230 nan 0.000 0.499 2211 H N 0.893 119.998 119.070 0.058 0.000 3.395 2211 H HA -0.221 4.296 4.556 -0.064 0.000 0.222 2211 H C 0.199 175.561 175.328 0.057 0.000 1.099 2211 H CA 0.737 56.820 56.048 0.060 0.000 1.182 2211 H CB -1.608 28.181 29.762 0.046 0.000 1.188 2211 H HN 0.419 nan 8.280 nan 0.000 0.317 2212 L N 2.558 123.858 121.223 0.128 0.000 2.485 2212 L HA 0.113 4.416 4.340 -0.061 0.000 0.275 2212 L C 0.624 177.555 176.870 0.101 0.000 1.207 2212 L CA 0.784 55.684 54.840 0.099 0.000 0.855 2212 L CB 0.616 42.720 42.059 0.075 0.000 1.114 2212 L HN 0.073 nan 8.230 nan 0.000 0.485 2213 Q N 3.150 122.994 119.800 0.073 0.000 2.306 2213 Q HA 0.855 5.158 4.340 -0.061 0.000 0.269 2213 Q C 0.003 176.019 176.000 0.026 0.000 1.053 2213 Q CA -0.210 55.630 55.803 0.061 0.000 0.879 2213 Q CB 1.801 30.568 28.738 0.050 0.000 1.344 2213 Q HN 0.988 nan 8.270 nan 0.000 0.464 2214 G N 0.414 109.222 108.800 0.015 0.000 2.371 2214 G HA2 -0.139 3.784 3.960 -0.061 0.000 0.663 2214 G HA3 -0.139 3.784 3.960 -0.061 0.000 0.663 2214 G C 0.001 174.859 174.900 -0.069 0.000 1.311 2214 G CA -0.048 45.030 45.100 -0.037 0.000 0.985 2214 G HN 0.525 nan 8.290 nan 0.000 0.566 2215 R N -0.055 120.348 120.500 -0.162 0.000 2.073 2215 R HA 0.104 4.408 4.340 -0.061 0.000 0.234 2215 R C 1.416 177.426 176.300 -0.483 0.000 1.134 2215 R CA 2.653 58.575 56.100 -0.296 0.000 0.952 2215 R CB -0.480 29.575 30.300 -0.408 0.000 0.850 2215 R HN 0.597 nan 8.270 nan 0.000 0.433 2216 S N 1.334 116.728 115.700 -0.510 0.000 2.665 2216 S HA 0.186 4.619 4.470 -0.061 0.000 0.230 2216 S C -0.800 173.628 174.600 -0.287 0.000 1.326 2216 S CA -0.603 57.165 58.200 -0.721 0.000 1.055 2216 S CB 0.549 63.370 63.200 -0.631 0.000 1.178 2216 S HN 0.580 nan 8.310 nan 0.000 0.489 2217 N N 1.155 119.823 118.700 -0.053 0.000 2.497 2217 N HA 0.446 5.149 4.740 -0.061 0.000 0.284 2217 N C -0.462 175.220 175.510 0.286 0.000 1.459 2217 N CA -0.386 52.740 53.050 0.127 0.000 0.899 2217 N CB 0.687 39.241 38.487 0.112 0.000 1.316 2217 N HN 0.428 nan 8.380 nan 0.000 0.500 2218 A N -0.397 122.691 122.820 0.447 0.000 2.601 2218 A HA 0.493 4.776 4.320 -0.061 0.000 0.291 2218 A C -2.237 175.634 177.584 0.479 0.000 1.075 2218 A CA -0.997 51.280 52.037 0.400 0.000 0.671 2218 A CB 0.625 19.817 19.000 0.319 0.000 1.277 2218 A HN 0.290 nan 8.150 nan 0.000 0.417 2219 W N 1.784 123.179 121.300 0.160 0.000 2.287 2219 W HA 0.680 5.305 4.660 -0.058 0.000 0.313 2219 W C 0.016 176.581 176.519 0.076 0.000 1.267 2219 W CA 0.048 57.472 57.345 0.132 0.000 1.201 2219 W CB 0.583 30.062 29.460 0.031 0.000 1.196 2219 W HN 0.641 nan 8.180 nan 0.000 0.536 2220 R N 7.355 127.477 120.500 -0.629 0.000 2.575 2220 R HA 0.390 4.694 4.340 -0.061 0.000 0.293 2220 R C -2.278 173.340 176.300 -1.137 0.000 0.983 2220 R CA -1.936 53.564 56.100 -1.000 0.000 0.887 2220 R CB 2.108 31.997 30.300 -0.685 0.000 1.184 2220 R HN 0.270 nan 8.270 nan 0.000 0.445 2221 P HA -0.041 nan 4.420 nan 0.000 0.274 2221 P C -0.227 176.883 177.300 -0.317 0.000 1.246 2221 P CA -0.187 62.547 63.100 -0.610 0.000 0.795 2221 P CB 0.739 32.097 31.700 -0.569 0.000 1.006 2222 Q N 0.262 119.985 119.800 -0.128 0.000 2.167 2222 Q HA -0.022 4.281 4.340 -0.061 0.000 0.202 2222 Q C 0.559 176.457 176.000 -0.171 0.000 0.970 2222 Q CA 1.165 56.943 55.803 -0.042 0.000 0.855 2222 Q CB -0.418 28.303 28.738 -0.028 0.000 0.911 2222 Q HN 0.318 nan 8.270 nan 0.000 0.438 2223 V N -2.162 117.613 119.914 -0.232 0.000 3.078 2223 V HA 0.498 4.581 4.120 -0.061 0.000 0.311 2223 V C -1.252 174.631 176.094 -0.352 0.000 1.138 2223 V CA -1.329 60.818 62.300 -0.255 0.000 1.007 2223 V CB 2.021 33.757 31.823 -0.145 0.000 1.045 2223 V HN 0.115 nan 8.190 nan 0.000 0.432 2224 N N 3.646 122.128 118.700 -0.363 0.000 2.469 2224 N HA 0.452 5.156 4.740 -0.061 0.000 0.239 2224 N C -0.764 174.584 175.510 -0.269 0.000 1.053 2224 N CA 0.107 52.823 53.050 -0.558 0.000 0.937 2224 N CB 0.872 39.017 38.487 -0.570 0.000 1.163 2224 N HN 1.068 nan 8.380 nan 0.000 0.509 2225 N N 0.570 119.091 118.700 -0.298 0.000 2.935 2225 N HA 0.313 5.017 4.740 -0.061 0.000 0.248 2225 N C -2.858 172.725 175.510 0.121 0.000 1.276 2225 N CA -1.069 52.041 53.050 0.099 0.000 0.906 2225 N CB 1.797 40.325 38.487 0.069 0.000 1.564 2225 N HN -0.094 nan 8.380 nan 0.000 0.500 2226 P HA -0.041 nan 4.420 nan 0.000 0.239 2226 P C 0.249 177.693 177.300 0.239 0.000 1.184 2226 P CA 0.764 64.041 63.100 0.295 0.000 0.760 2226 P CB -0.051 31.822 31.700 0.289 0.000 0.884 2227 K N -0.958 119.547 120.400 0.175 0.000 2.459 2227 K HA 0.034 4.318 4.320 -0.061 0.000 0.193 2227 K C 0.274 176.984 176.600 0.184 0.000 1.030 2227 K CA 0.407 56.804 56.287 0.184 0.000 1.026 2227 K CB 0.067 32.637 32.500 0.117 0.000 0.809 2227 K HN 0.057 nan 8.250 nan 0.000 0.504 2228 E N 1.613 121.890 120.200 0.128 0.000 2.283 2228 E HA 0.211 4.525 4.350 -0.061 0.000 0.271 2228 E C -0.304 176.414 176.600 0.197 0.000 1.031 2228 E CA -0.432 55.993 56.400 0.042 0.000 0.868 2228 E CB 0.817 30.529 29.700 0.019 0.000 1.094 2228 E HN 0.336 nan 8.360 nan 0.000 0.401 2229 W N 1.295 122.649 121.300 0.090 0.000 3.137 2229 W HA 0.522 5.145 4.660 -0.062 0.000 0.324 2229 W C -1.800 174.381 176.519 -0.564 0.000 1.253 2229 W CA -0.941 56.262 57.345 -0.237 0.000 1.183 2229 W CB 0.463 29.622 29.460 -0.501 0.000 1.424 2229 W HN 0.318 nan 8.180 nan 0.000 0.566 2230 L N 2.370 123.342 121.223 -0.417 0.000 2.346 2230 L HA 0.497 4.801 4.340 -0.061 0.000 0.276 2230 L C -0.370 176.369 176.870 -0.219 0.000 1.006 2230 L CA -0.442 53.984 54.840 -0.690 0.000 0.817 2230 L CB 1.981 43.439 42.059 -1.001 0.000 1.272 2230 L HN 0.557 nan 8.230 nan 0.000 0.421 2231 Q N 3.391 123.127 119.800 -0.106 0.000 2.353 2231 Q HA 0.729 5.033 4.340 -0.061 0.000 0.268 2231 Q C -1.976 173.975 176.000 -0.081 0.000 1.045 2231 Q CA -0.808 54.966 55.803 -0.047 0.000 0.811 2231 Q CB 2.224 31.014 28.738 0.087 0.000 1.305 2231 Q HN 0.590 nan 8.270 nan 0.000 0.447 2232 V N 2.906 122.746 119.914 -0.123 0.000 2.540 2232 V HA 0.304 4.388 4.120 -0.061 0.000 0.302 2232 V C -0.958 174.906 176.094 -0.385 0.000 1.035 2232 V CA -0.776 61.388 62.300 -0.227 0.000 0.873 2232 V CB 1.834 33.501 31.823 -0.261 0.000 0.992 2232 V HN 0.799 nan 8.190 nan 0.000 0.428 2233 D N 2.720 122.908 120.400 -0.353 0.000 2.392 2233 D HA 0.391 4.995 4.640 -0.061 0.000 0.228 2233 D C 0.470 176.494 176.300 -0.461 0.000 1.074 2233 D CA -0.425 53.233 54.000 -0.569 0.000 0.838 2233 D CB 1.012 41.594 40.800 -0.364 0.000 1.067 2233 D HN 0.380 nan 8.370 nan 0.000 0.511 2234 F N 2.005 121.797 119.950 -0.263 0.000 2.604 2234 F HA -0.031 4.498 4.527 0.002 0.000 0.298 2234 F C 1.705 177.400 175.800 -0.174 0.000 1.131 2234 F CA -0.003 57.893 58.000 -0.173 0.000 1.457 2234 F CB 0.006 38.926 39.000 -0.134 0.000 1.095 2234 F HN 0.409 nan 8.300 nan 0.000 0.574 2235 Q N 0.076 119.797 119.800 -0.132 0.000 2.374 2235 Q HA -0.253 4.051 4.340 -0.061 0.000 0.218 2235 Q C -0.303 175.660 176.000 -0.062 0.000 0.691 2235 Q CA 1.314 57.048 55.803 -0.114 0.000 1.340 2235 Q CB -1.671 27.034 28.738 -0.056 0.000 1.498 2235 Q HN 0.663 nan 8.270 nan 0.000 0.739 2236 K N -2.138 118.244 120.400 -0.030 0.000 2.658 2236 K HA 0.511 4.795 4.320 -0.061 0.000 0.293 2236 K C -1.089 175.529 176.600 0.031 0.000 1.026 2236 K CA -0.839 55.442 56.287 -0.010 0.000 0.871 2236 K CB 1.041 33.539 32.500 -0.004 0.000 1.524 2236 K HN -0.134 nan 8.250 nan 0.000 0.400 2237 T N 2.375 116.942 114.554 0.022 0.000 2.851 2237 T HA 0.300 4.613 4.350 -0.061 0.000 0.298 2237 T C -0.060 174.655 174.700 0.026 0.000 0.977 2237 T CA -0.242 61.885 62.100 0.046 0.000 1.126 2237 T CB 0.148 69.031 68.868 0.026 0.000 0.916 2237 T HN 0.305 nan 8.240 nan 0.000 0.529 2238 M N 2.326 121.946 119.600 0.035 0.000 2.716 2238 M HA 0.461 4.904 4.480 -0.061 0.000 0.307 2238 M C -0.129 176.146 176.300 -0.042 0.000 1.223 2238 M CA -1.107 54.142 55.300 -0.084 0.000 0.871 2238 M CB 2.008 34.396 32.600 -0.352 0.000 1.739 2238 M HN 0.431 nan 8.290 nan 0.000 0.475 2239 K N 1.507 121.866 120.400 -0.068 0.000 2.264 2239 K HA 0.543 4.826 4.320 -0.061 0.000 0.277 2239 K C -1.565 175.007 176.600 -0.047 0.000 1.067 2239 K CA -0.293 55.980 56.287 -0.023 0.000 0.900 2239 K CB 0.732 33.224 32.500 -0.013 0.000 1.124 2239 K HN 0.502 nan 8.250 nan 0.000 0.469 2240 V N 4.441 124.357 119.914 0.003 0.000 2.370 2240 V HA 0.140 4.224 4.120 -0.061 0.000 0.279 2240 V C 1.015 177.123 176.094 0.023 0.000 1.029 2240 V CA -0.401 61.897 62.300 -0.004 0.000 0.870 2240 V CB 1.190 33.048 31.823 0.059 0.000 0.984 2240 V HN 1.007 nan 8.190 nan 0.000 0.451 2241 T N 0.403 114.958 114.554 0.002 0.000 3.010 2241 T HA 0.482 4.795 4.350 -0.061 0.000 0.257 2241 T C 0.585 175.291 174.700 0.010 0.000 1.020 2241 T CA 0.396 62.510 62.100 0.023 0.000 0.938 2241 T CB 0.600 69.481 68.868 0.022 0.000 1.049 2241 T HN 0.977 nan 8.240 nan 0.000 0.522 2242 G N 0.053 108.843 108.800 -0.016 0.000 2.601 2242 G HA2 0.538 4.462 3.960 -0.061 0.000 0.291 2242 G HA3 0.538 4.462 3.960 -0.061 0.000 0.291 2242 G C -2.198 172.676 174.900 -0.044 0.000 1.456 2242 G CA -0.587 44.500 45.100 -0.023 0.000 0.804 2242 G HN 0.248 nan 8.290 nan 0.000 0.499 2243 V N 0.509 120.390 119.914 -0.055 0.000 2.569 2243 V HA 0.625 4.709 4.120 -0.061 0.000 0.301 2243 V C -0.266 175.810 176.094 -0.030 0.000 1.044 2243 V CA -0.654 61.606 62.300 -0.067 0.000 0.874 2243 V CB 1.943 33.684 31.823 -0.137 0.000 1.002 2243 V HN 0.860 nan 8.190 nan 0.000 0.424 2244 T N 3.447 117.977 114.554 -0.040 0.000 2.794 2244 T HA 0.660 4.974 4.350 -0.061 0.000 0.280 2244 T C 0.108 174.767 174.700 -0.069 0.000 0.987 2244 T CA -0.443 61.641 62.100 -0.027 0.000 0.993 2244 T CB 1.441 70.295 68.868 -0.023 0.000 0.939 2244 T HN 0.898 nan 8.240 nan 0.000 0.449 2245 T N 1.041 115.565 114.554 -0.050 0.000 2.924 2245 T HA 0.769 5.082 4.350 -0.061 0.000 0.291 2245 T C -0.988 173.681 174.700 -0.050 0.000 1.045 2245 T CA -0.937 61.114 62.100 -0.081 0.000 1.015 2245 T CB 2.371 71.165 68.868 -0.123 0.000 1.103 2245 T HN 0.601 nan 8.240 nan 0.000 0.496 2246 Q N 0.069 119.840 119.800 -0.048 0.000 2.435 2246 Q HA 0.592 4.895 4.340 -0.061 0.000 0.282 2246 Q C -0.261 175.745 176.000 0.011 0.000 1.020 2246 Q CA -0.887 54.891 55.803 -0.043 0.000 0.820 2246 Q CB 1.888 30.577 28.738 -0.082 0.000 1.436 2246 Q HN 1.032 nan 8.270 nan 0.000 0.395 2247 G N 0.527 109.344 108.800 0.028 0.000 2.714 2247 G HA2 0.614 4.537 3.960 -0.061 0.000 0.197 2247 G HA3 0.614 4.537 3.960 -0.061 0.000 0.197 2247 G C -1.115 173.846 174.900 0.101 0.000 1.449 2247 G CA -0.192 44.966 45.100 0.096 0.000 1.065 2247 G HN 0.500 nan 8.290 nan 0.000 0.575 2248 V N -0.847 119.142 119.914 0.125 0.000 2.969 2248 V HA 0.576 4.659 4.120 -0.061 0.000 0.304 2248 V C -1.471 174.734 176.094 0.185 0.000 1.192 2248 V CA -0.927 61.470 62.300 0.163 0.000 0.962 2248 V CB 2.319 34.247 31.823 0.175 0.000 1.045 2248 V HN 0.663 nan 8.190 nan 0.000 0.428 2249 K N 3.086 123.630 120.400 0.239 0.000 2.267 2249 K HA 0.571 4.855 4.320 -0.061 0.000 0.282 2249 K C -0.446 176.298 176.600 0.241 0.000 1.078 2249 K CA 0.410 56.842 56.287 0.241 0.000 0.903 2249 K CB 1.245 33.906 32.500 0.268 0.000 1.111 2249 K HN 0.659 nan 8.250 nan 0.000 0.475 2250 S N 5.892 121.730 115.700 0.230 0.000 2.498 2250 S HA 0.484 4.918 4.470 -0.061 0.000 0.324 2250 S C 0.326 175.068 174.600 0.235 0.000 1.071 2250 S CA -0.590 57.803 58.200 0.321 0.000 1.113 2250 S CB -0.491 62.964 63.200 0.424 0.000 0.976 2250 S HN 0.757 nan 8.310 nan 0.000 0.462 2251 L N 3.103 124.466 121.223 0.234 0.000 5.712 2251 L HA -0.337 3.967 4.340 -0.061 0.000 0.053 2251 L C 0.803 177.742 176.870 0.114 0.000 2.787 2251 L CA 1.273 56.204 54.840 0.152 0.000 1.527 2251 L CB -1.142 40.975 42.059 0.096 0.000 2.908 2251 L HN 0.630 nan 8.230 nan 0.000 0.994 2252 L N -0.510 120.760 121.223 0.079 0.000 2.667 2252 L HA 0.198 4.501 4.340 -0.061 0.000 0.232 2252 L C 0.155 177.076 176.870 0.085 0.000 1.138 2252 L CA 0.024 54.909 54.840 0.075 0.000 0.921 2252 L CB 0.327 42.414 42.059 0.046 0.000 1.180 2252 L HN 0.385 nan 8.230 nan 0.000 0.487 2253 T N -0.049 114.559 114.554 0.091 0.000 2.758 2253 T HA 0.297 4.611 4.350 -0.061 0.000 0.285 2253 T C 0.344 175.137 174.700 0.155 0.000 0.981 2253 T CA -0.180 61.972 62.100 0.087 0.000 0.965 2253 T CB 1.689 70.570 68.868 0.022 0.000 0.927 2253 T HN -0.047 nan 8.240 nan 0.000 0.448 2254 S N 4.211 120.052 115.700 0.235 0.000 2.545 2254 S HA 0.522 4.956 4.470 -0.061 0.000 0.275 2254 S C -0.078 174.665 174.600 0.238 0.000 1.299 2254 S CA -0.577 57.789 58.200 0.277 0.000 1.048 2254 S CB 0.199 63.591 63.200 0.319 0.000 0.938 2254 S HN 0.579 nan 8.310 nan 0.000 0.496 2255 M N 3.951 123.655 119.600 0.173 0.000 2.271 2255 M HA 0.498 4.941 4.480 -0.061 0.000 0.285 2255 M C -1.459 174.927 176.300 0.143 0.000 1.059 2255 M CA -0.676 54.649 55.300 0.041 0.000 0.940 2255 M CB 1.821 34.379 32.600 -0.070 0.000 1.636 2255 M HN 0.819 nan 8.290 nan 0.000 0.460 2256 Y N -0.355 119.936 120.300 -0.015 0.000 2.604 2256 Y HA 0.726 5.240 4.550 -0.061 0.000 0.331 2256 Y C -1.747 174.201 175.900 0.081 0.000 1.158 2256 Y CA -1.461 56.640 58.100 0.002 0.000 1.056 2256 Y CB 0.621 39.063 38.460 -0.029 0.000 1.330 2256 Y HN 0.311 nan 8.280 nan 0.000 0.457 2257 V N 3.622 123.713 119.914 0.296 0.000 2.432 2257 V HA 0.265 4.349 4.120 -0.061 0.000 0.275 2257 V C 0.514 176.834 176.094 0.377 0.000 1.043 2257 V CA -0.449 62.039 62.300 0.313 0.000 0.925 2257 V CB 1.286 33.269 31.823 0.268 0.000 0.985 2257 V HN 0.938 nan 8.190 nan 0.000 0.466 2258 K N 2.600 123.187 120.400 0.311 0.000 2.242 2258 K HA 0.228 4.512 4.320 -0.061 0.000 0.200 2258 K C 0.187 176.926 176.600 0.232 0.000 1.050 2258 K CA 0.631 57.071 56.287 0.255 0.000 0.981 2258 K CB 0.495 33.068 32.500 0.123 0.000 0.795 2258 K HN 0.694 nan 8.250 nan 0.000 0.477 2259 E N -0.254 120.103 120.200 0.262 0.000 2.366 2259 E HA 0.356 4.670 4.350 -0.061 0.000 0.278 2259 E C -1.426 175.393 176.600 0.366 0.000 0.923 2259 E CA -0.766 55.755 56.400 0.201 0.000 0.761 2259 E CB 2.049 31.802 29.700 0.088 0.000 1.231 2259 E HN -0.038 nan 8.360 nan 0.000 0.443 2260 F N -0.318 119.778 119.950 0.243 0.000 2.686 2260 F HA 0.630 5.116 4.527 -0.069 0.000 0.311 2260 F C -1.855 174.159 175.800 0.357 0.000 1.128 2260 F CA -1.228 56.936 58.000 0.274 0.000 0.946 2260 F CB 0.811 39.946 39.000 0.225 0.000 1.336 2260 F HN 0.238 nan 8.300 nan 0.000 0.457 2261 L N 2.672 124.225 121.223 0.550 0.000 2.332 2261 L HA 0.656 4.960 4.340 -0.061 0.000 0.269 2261 L C -0.697 176.567 176.870 0.656 0.000 1.016 2261 L CA -1.249 53.898 54.840 0.512 0.000 0.809 2261 L CB 1.661 43.892 42.059 0.286 0.000 1.280 2261 L HN 0.488 nan 8.230 nan 0.000 0.447 2262 I N 0.950 121.877 120.570 0.594 0.000 2.509 2262 I HA 0.402 4.535 4.170 -0.061 0.000 0.293 2262 I C -0.076 176.327 176.117 0.477 0.000 1.020 2262 I CA -0.108 61.475 61.300 0.471 0.000 1.088 2262 I CB 1.926 40.090 38.000 0.273 0.000 1.267 2262 I HN 0.748 nan 8.210 nan 0.000 0.430 2263 S N 4.048 120.021 115.700 0.456 0.000 2.634 2263 S HA 0.914 5.348 4.470 -0.061 0.000 0.296 2263 S C -0.485 174.404 174.600 0.482 0.000 1.104 2263 S CA -0.531 57.937 58.200 0.446 0.000 0.920 2263 S CB 2.377 65.827 63.200 0.417 0.000 1.111 2263 S HN 0.672 nan 8.310 nan 0.000 0.493 2264 S N 0.155 116.148 115.700 0.490 0.000 2.618 2264 S HA 0.874 5.307 4.470 -0.061 0.000 0.277 2264 S C -0.813 173.791 174.600 0.008 0.000 1.138 2264 S CA -0.702 57.697 58.200 0.331 0.000 0.844 2264 S CB 1.468 64.817 63.200 0.248 0.000 1.127 2264 S HN 1.294 nan 8.310 nan 0.000 0.474 2265 S N -0.488 115.027 115.700 -0.308 0.000 2.537 2265 S HA 0.417 4.850 4.470 -0.061 0.000 0.271 2265 S C -0.416 174.030 174.600 -0.255 0.000 1.148 2265 S CA -0.521 57.292 58.200 -0.644 0.000 0.868 2265 S CB 1.925 64.028 63.200 -1.828 0.000 1.115 2265 S HN 0.788 nan 8.310 nan 0.000 0.461 2266 Q N 0.578 120.258 119.800 -0.200 0.000 2.391 2266 Q HA 0.051 4.354 4.340 -0.061 0.000 0.211 2266 Q C 0.305 176.285 176.000 -0.035 0.000 0.908 2266 Q CA 0.891 56.663 55.803 -0.052 0.000 0.920 2266 Q CB 0.224 28.938 28.738 -0.041 0.000 1.056 2266 Q HN 0.814 nan 8.270 nan 0.000 0.523 2267 D N -2.171 118.103 120.400 -0.212 0.000 2.417 2267 D HA 0.095 4.699 4.640 -0.061 0.000 0.207 2267 D C 1.150 177.088 176.300 -0.605 0.000 1.075 2267 D CA 0.836 54.698 54.000 -0.230 0.000 0.851 2267 D CB 0.364 41.088 40.800 -0.126 0.000 0.976 2267 D HN 0.182 nan 8.370 nan 0.000 0.505 2268 G N 0.086 108.253 108.800 -1.055 0.000 2.176 2268 G HA2 -0.344 3.580 3.960 -0.061 0.000 0.253 2268 G HA3 -0.344 3.580 3.960 -0.061 0.000 0.253 2268 G C 0.757 175.118 174.900 -0.898 0.000 0.979 2268 G CA 0.698 44.894 45.100 -1.506 0.000 0.641 2268 G HN 0.570 nan 8.290 nan 0.000 0.530 2269 H N -0.324 118.496 119.070 -0.417 0.000 2.657 2269 H HA 0.294 4.815 4.556 -0.058 0.000 0.262 2269 H C 1.333 176.599 175.328 -0.104 0.000 0.965 2269 H CA 0.488 56.471 56.048 -0.109 0.000 1.184 2269 H CB 0.355 30.079 29.762 -0.064 0.000 1.443 2269 H HN 0.623 nan 8.280 nan 0.000 0.462 2270 Q N 0.488 120.139 119.800 -0.248 0.000 2.322 2270 Q HA 0.326 4.630 4.340 -0.061 0.000 0.265 2270 Q C -1.638 174.120 176.000 -0.403 0.000 0.985 2270 Q CA -0.822 54.893 55.803 -0.147 0.000 0.849 2270 Q CB 1.662 30.358 28.738 -0.070 0.000 1.274 2270 Q HN 0.214 nan 8.270 nan 0.000 0.449 2271 W N 1.132 122.403 121.300 -0.047 0.000 2.706 2271 W HA 0.582 5.202 4.660 -0.067 0.000 0.346 2271 W C -0.688 175.831 176.519 -0.001 0.000 1.071 2271 W CA -0.601 56.719 57.345 -0.042 0.000 1.206 2271 W CB 2.569 31.982 29.460 -0.078 0.000 1.413 2271 W HN 0.469 nan 8.180 nan 0.000 0.542 2272 T N 2.752 117.461 114.554 0.259 0.000 2.928 2272 T HA 0.451 4.765 4.350 -0.061 0.000 0.296 2272 T C -0.518 174.346 174.700 0.274 0.000 1.000 2272 T CA -0.733 61.482 62.100 0.192 0.000 0.989 2272 T CB 0.710 69.641 68.868 0.105 0.000 1.005 2272 T HN 0.111 nan 8.240 nan 0.000 0.442 2273 L N 2.692 124.084 121.223 0.281 0.000 2.426 2273 L HA 0.402 4.705 4.340 -0.061 0.000 0.271 2273 L C 0.107 177.262 176.870 0.476 0.000 1.169 2273 L CA -0.597 54.457 54.840 0.356 0.000 0.836 2273 L CB 0.333 42.582 42.059 0.317 0.000 1.112 2273 L HN 0.604 nan 8.230 nan 0.000 0.465 2274 F N 2.803 122.958 119.950 0.342 0.000 2.472 2274 F HA 0.286 4.783 4.527 -0.051 0.000 0.364 2274 F C -0.237 175.755 175.800 0.320 0.000 1.090 2274 F CA -0.014 58.195 58.000 0.349 0.000 1.188 2274 F CB 0.247 39.481 39.000 0.391 0.000 1.105 2274 F HN 0.087 nan 8.300 nan 0.000 0.536 2275 F N 4.363 124.102 119.950 -0.351 0.000 2.432 2275 F HA 0.544 5.033 4.527 -0.064 0.000 0.329 2275 F C -0.161 175.456 175.800 -0.306 0.000 1.076 2275 F CA -0.556 57.304 58.000 -0.233 0.000 1.018 2275 F CB 1.721 40.610 39.000 -0.184 0.000 1.201 2275 F HN 0.411 nan 8.300 nan 0.000 0.489 2276 Q N 1.669 121.427 119.800 -0.071 0.000 2.352 2276 Q HA 0.246 4.550 4.340 -0.061 0.000 0.270 2276 Q C -0.908 175.059 176.000 -0.056 0.000 1.006 2276 Q CA -0.626 55.145 55.803 -0.053 0.000 0.880 2276 Q CB 1.351 30.067 28.738 -0.036 0.000 1.392 2276 Q HN 0.696 nan 8.270 nan 0.000 0.401 2277 N N 1.866 120.553 118.700 -0.021 0.000 2.727 2277 N HA -0.251 4.452 4.740 -0.061 0.000 0.249 2277 N C 0.399 175.902 175.510 -0.013 0.000 1.048 2277 N CA 1.822 54.860 53.050 -0.020 0.000 0.714 2277 N CB -1.140 37.324 38.487 -0.039 0.000 0.959 2277 N HN 1.090 nan 8.380 nan 0.000 0.544 2278 G N -1.155 107.667 108.800 0.036 0.000 2.175 2278 G HA2 -0.333 3.591 3.960 -0.061 0.000 0.244 2278 G HA3 -0.333 3.591 3.960 -0.061 0.000 0.244 2278 G C -0.035 174.920 174.900 0.092 0.000 0.982 2278 G CA 1.022 46.168 45.100 0.078 0.000 0.641 2278 G HN 0.877 nan 8.290 nan 0.000 0.527 2279 K N -1.122 119.223 120.400 -0.092 0.000 2.548 2279 K HA 0.730 5.013 4.320 -0.061 0.000 0.282 2279 K C -0.289 175.690 176.600 -1.034 0.000 1.006 2279 K CA -0.951 55.075 56.287 -0.433 0.000 0.892 2279 K CB 1.634 33.987 32.500 -0.245 0.000 1.499 2279 K HN 0.298 nan 8.250 nan 0.000 0.433 2280 V N 1.946 121.108 119.914 -1.252 0.000 2.557 2280 V HA -0.038 4.046 4.120 -0.061 0.000 0.301 2280 V C 0.317 176.145 176.094 -0.443 0.000 1.026 2280 V CA 0.095 61.847 62.300 -0.912 0.000 1.137 2280 V CB -0.018 31.520 31.823 -0.475 0.000 0.917 2280 V HN 0.707 nan 8.190 nan 0.000 0.484 2281 K N 5.485 125.706 120.400 -0.298 0.000 2.383 2281 K HA 0.227 4.511 4.320 -0.061 0.000 0.286 2281 K C -0.770 175.614 176.600 -0.360 0.000 1.051 2281 K CA 0.048 56.133 56.287 -0.336 0.000 0.974 2281 K CB 0.761 33.037 32.500 -0.373 0.000 0.968 2281 K HN 0.431 nan 8.250 nan 0.000 0.475 2282 V N 7.108 126.819 119.914 -0.339 0.000 2.334 2282 V HA 0.275 4.359 4.120 -0.061 0.000 0.267 2282 V C -0.328 175.546 176.094 -0.367 0.000 1.040 2282 V CA -0.576 61.579 62.300 -0.242 0.000 0.866 2282 V CB -0.478 31.261 31.823 -0.140 0.000 1.019 2282 V HN 0.577 nan 8.190 nan 0.000 0.468 2283 F N 3.100 122.806 119.950 -0.408 0.000 2.443 2283 F HA 0.314 4.809 4.527 -0.054 0.000 0.353 2283 F C 1.004 176.509 175.800 -0.492 0.000 1.101 2283 F CA -0.150 57.494 58.000 -0.592 0.000 1.226 2283 F CB 0.650 38.892 39.000 -1.264 0.000 1.140 2283 F HN 0.372 nan 8.300 nan 0.000 0.557 2284 Q N 2.822 122.568 119.800 -0.090 0.000 2.294 2284 Q HA 0.314 4.617 4.340 -0.061 0.000 0.257 2284 Q C 0.508 176.561 176.000 0.088 0.000 0.955 2284 Q CA -0.135 55.665 55.803 -0.005 0.000 0.936 2284 Q CB 1.417 30.156 28.738 0.001 0.000 1.188 2284 Q HN 0.922 nan 8.270 nan 0.000 0.420 2285 G N 2.869 111.779 108.800 0.182 0.000 3.365 2285 G HA2 0.167 4.091 3.960 -0.061 0.000 0.185 2285 G HA3 0.167 4.091 3.960 -0.061 0.000 0.185 2285 G C 0.236 175.246 174.900 0.182 0.000 1.565 2285 G CA -0.365 44.928 45.100 0.322 0.000 0.984 2285 G HN 0.480 nan 8.290 nan 0.000 0.604 2286 N N -0.016 118.790 118.700 0.177 0.000 2.445 2286 N HA 0.243 4.946 4.740 -0.061 0.000 0.264 2286 N C 0.162 175.613 175.510 -0.097 0.000 1.227 2286 N CA 0.119 53.165 53.050 -0.008 0.000 0.963 2286 N CB 1.699 40.138 38.487 -0.081 0.000 1.188 2286 N HN 0.411 nan 8.380 nan 0.000 0.491 2287 Q N -0.349 119.218 119.800 -0.389 0.000 2.140 2287 Q HA 0.121 4.424 4.340 -0.061 0.000 0.227 2287 Q C -1.046 174.479 176.000 -0.791 0.000 0.798 2287 Q CA -0.153 55.418 55.803 -0.386 0.000 0.987 2287 Q CB 0.653 29.289 28.738 -0.170 0.000 1.161 2287 Q HN 0.677 nan 8.270 nan 0.000 0.480 2288 D N -3.102 116.512 120.400 -1.311 0.000 2.792 2288 D HA 0.129 4.732 4.640 -0.061 0.000 0.335 2288 D C -0.154 175.478 176.300 -1.112 0.000 1.353 2288 D CA -0.589 52.665 54.000 -1.243 0.000 0.839 2288 D CB 0.289 40.472 40.800 -1.028 0.000 1.396 2288 D HN -0.239 nan 8.370 nan 0.000 0.479 2289 S N -1.380 113.901 115.700 -0.699 0.000 2.524 2289 S HA 0.176 4.609 4.470 -0.061 0.000 0.216 2289 S C 0.889 175.430 174.600 -0.099 0.000 0.987 2289 S CA 0.253 58.349 58.200 -0.173 0.000 0.909 2289 S CB -0.394 62.903 63.200 0.161 0.000 0.781 2289 S HN 0.505 nan 8.310 nan 0.000 0.521 2290 F N -0.047 119.891 119.950 -0.019 0.000 2.789 2290 F HA 0.445 4.935 4.527 -0.062 0.000 0.320 2290 F C 0.327 176.140 175.800 0.022 0.000 1.079 2290 F CA -0.543 57.471 58.000 0.024 0.000 1.205 2290 F CB -0.612 38.417 39.000 0.048 0.000 1.046 2290 F HN -0.239 nan 8.300 nan 0.000 0.586 2291 T N 4.157 118.637 114.554 -0.122 0.000 2.767 2291 T HA 0.402 4.716 4.350 -0.061 0.000 0.288 2291 T C -2.593 172.080 174.700 -0.045 0.000 0.963 2291 T CA -1.354 60.745 62.100 -0.002 0.000 1.019 2291 T CB 1.417 70.249 68.868 -0.060 0.000 0.923 2291 T HN -0.199 nan 8.240 nan 0.000 0.468 2292 P HA 0.300 nan 4.420 nan 0.000 0.272 2292 P C -1.007 176.290 177.300 -0.006 0.000 1.223 2292 P CA -0.435 62.652 63.100 -0.021 0.000 0.784 2292 P CB 0.558 32.257 31.700 -0.002 0.000 0.923 2293 V N 3.390 123.305 119.914 0.003 0.000 2.531 2293 V HA 0.245 4.329 4.120 -0.061 0.000 0.301 2293 V C -0.121 176.007 176.094 0.056 0.000 1.034 2293 V CA -0.682 61.638 62.300 0.034 0.000 0.865 2293 V CB 2.245 34.101 31.823 0.054 0.000 0.995 2293 V HN 0.200 nan 8.190 nan 0.000 0.424 2294 V N 4.945 124.893 119.914 0.057 0.000 2.407 2294 V HA 0.453 4.536 4.120 -0.061 0.000 0.278 2294 V C 0.037 176.182 176.094 0.085 0.000 1.037 2294 V CA -0.607 61.728 62.300 0.058 0.000 0.900 2294 V CB 1.537 33.386 31.823 0.044 0.000 0.983 2294 V HN 0.820 nan 8.190 nan 0.000 0.459 2295 N N 2.470 121.229 118.700 0.097 0.000 2.407 2295 N HA 0.270 4.973 4.740 -0.061 0.000 0.277 2295 N C -0.407 175.160 175.510 0.095 0.000 0.995 2295 N CA -0.087 53.044 53.050 0.135 0.000 0.903 2295 N CB 2.040 40.645 38.487 0.196 0.000 1.218 2295 N HN 0.651 nan 8.380 nan 0.000 0.487 2296 S N 2.118 117.889 115.700 0.119 0.000 2.564 2296 S HA 0.349 4.783 4.470 -0.061 0.000 0.278 2296 S C -0.354 174.329 174.600 0.137 0.000 1.333 2296 S CA -0.327 57.934 58.200 0.101 0.000 1.048 2296 S CB 0.240 63.499 63.200 0.099 0.000 0.900 2296 S HN 0.314 nan 8.310 nan 0.000 0.505 2297 L N 4.545 125.811 121.223 0.073 0.000 2.294 2297 L HA 0.533 4.837 4.340 -0.061 0.000 0.283 2297 L C -0.565 176.450 176.870 0.240 0.000 1.015 2297 L CA -0.095 54.778 54.840 0.055 0.000 0.831 2297 L CB 1.511 43.454 42.059 -0.194 0.000 1.217 2297 L HN 0.631 nan 8.230 nan 0.000 0.420 2298 D N 4.112 124.740 120.400 0.380 0.000 2.788 2298 D HA 0.510 5.113 4.640 -0.061 0.000 0.247 2298 D C -2.616 173.864 176.300 0.301 0.000 1.236 2298 D CA -1.455 52.715 54.000 0.283 0.000 0.898 2298 D CB 2.334 43.236 40.800 0.171 0.000 1.401 2298 D HN 0.119 nan 8.370 nan 0.000 0.549 2299 P HA 0.221 nan 4.420 nan 0.000 0.269 2299 P C -2.552 174.907 177.300 0.265 0.000 1.215 2299 P CA -0.921 62.283 63.100 0.175 0.000 0.780 2299 P CB 0.039 31.797 31.700 0.098 0.000 0.898 2300 P HA 0.027 nan 4.420 nan 0.000 0.267 2300 P C -0.528 176.908 177.300 0.227 0.000 1.201 2300 P CA 0.374 63.584 63.100 0.182 0.000 0.775 2300 P CB 0.383 32.146 31.700 0.105 0.000 0.854 2301 L N 3.749 125.114 121.223 0.236 0.000 2.265 2301 L HA 0.336 4.639 4.340 -0.061 0.000 0.289 2301 L C -0.586 176.383 176.870 0.165 0.000 1.033 2301 L CA -0.687 54.309 54.840 0.261 0.000 0.814 2301 L CB 0.222 42.465 42.059 0.306 0.000 1.203 2301 L HN 0.247 nan 8.230 nan 0.000 0.423 2302 L N 5.028 126.332 121.223 0.134 0.000 2.261 2302 L HA 0.446 4.750 4.340 -0.061 0.000 0.289 2302 L C 0.041 176.975 176.870 0.107 0.000 1.059 2302 L CA 0.139 55.036 54.840 0.095 0.000 0.816 2302 L CB 1.376 43.472 42.059 0.063 0.000 1.191 2302 L HN 0.559 nan 8.230 nan 0.000 0.431 2303 T N 1.730 116.364 114.554 0.133 0.000 2.885 2303 T HA 0.247 4.561 4.350 -0.061 0.000 0.322 2303 T C 0.317 175.135 174.700 0.197 0.000 1.387 2303 T CA -0.550 61.639 62.100 0.149 0.000 1.041 2303 T CB 1.952 70.929 68.868 0.182 0.000 1.287 2303 T HN 0.700 nan 8.240 nan 0.000 0.491 2304 R N 1.224 121.780 120.500 0.093 0.000 2.128 2304 R HA 0.239 4.543 4.340 -0.061 0.000 0.211 2304 R C -0.524 175.565 176.300 -0.352 0.000 1.067 2304 R CA 0.570 56.651 56.100 -0.031 0.000 1.010 2304 R CB 0.248 30.448 30.300 -0.167 0.000 0.922 2304 R HN 0.600 nan 8.270 nan 0.000 0.457 2305 Y N 0.131 120.299 120.300 -0.221 0.000 2.468 2305 Y HA 0.503 5.019 4.550 -0.057 0.000 0.342 2305 Y C -0.624 175.208 175.900 -0.114 0.000 1.021 2305 Y CA -0.959 56.978 58.100 -0.272 0.000 1.079 2305 Y CB 2.068 40.408 38.460 -0.200 0.000 1.226 2305 Y HN -0.054 nan 8.280 nan 0.000 0.460 2306 L N 3.371 124.619 121.223 0.041 0.000 2.436 2306 L HA 0.668 4.971 4.340 -0.061 0.000 0.268 2306 L C -1.326 175.579 176.870 0.058 0.000 0.974 2306 L CA -0.585 54.322 54.840 0.112 0.000 0.826 2306 L CB 1.565 43.644 42.059 0.035 0.000 1.291 2306 L HN 0.691 nan 8.230 nan 0.000 0.406 2307 R N 5.244 125.769 120.500 0.041 0.000 2.562 2307 R HA 0.644 4.948 4.340 -0.061 0.000 0.298 2307 R C -1.127 175.059 176.300 -0.190 0.000 0.961 2307 R CA -0.853 55.101 56.100 -0.242 0.000 0.881 2307 R CB 2.103 31.999 30.300 -0.673 0.000 1.159 2307 R HN 0.466 nan 8.270 nan 0.000 0.450 2308 I N 3.522 123.938 120.570 -0.257 0.000 2.377 2308 I HA 0.254 4.388 4.170 -0.061 0.000 0.293 2308 I C -0.072 175.963 176.117 -0.136 0.000 0.987 2308 I CA -0.467 60.752 61.300 -0.134 0.000 1.185 2308 I CB 1.495 39.352 38.000 -0.239 0.000 1.341 2308 I HN 0.544 nan 8.210 nan 0.000 0.455 2309 H N 6.006 125.220 119.070 0.239 0.000 2.697 2309 H HA 0.302 4.821 4.556 -0.062 0.000 0.270 2309 H C -2.414 173.121 175.328 0.345 0.000 1.188 2309 H CA -1.756 54.465 56.048 0.287 0.000 1.322 2309 H CB 1.259 31.168 29.762 0.246 0.000 1.405 2309 H HN 0.190 nan 8.280 nan 0.000 0.502 2310 P HA -0.023 nan 4.420 nan 0.000 0.264 2310 P C 0.770 178.362 177.300 0.487 0.000 1.193 2310 P CA 0.133 63.491 63.100 0.430 0.000 0.763 2310 P CB 1.177 33.048 31.700 0.285 0.000 0.810 2311 Q N 0.679 120.764 119.800 0.474 0.000 2.423 2311 Q HA 0.137 4.441 4.340 -0.061 0.000 0.231 2311 Q C 0.493 176.626 176.000 0.222 0.000 0.894 2311 Q CA 0.839 56.855 55.803 0.355 0.000 0.938 2311 Q CB 0.365 29.227 28.738 0.207 0.000 1.079 2311 Q HN 0.612 nan 8.270 nan 0.000 0.552 2312 S N -0.804 115.025 115.700 0.215 0.000 2.570 2312 S HA 0.730 5.164 4.470 -0.061 0.000 0.270 2312 S C -1.611 173.051 174.600 0.104 0.000 1.149 2312 S CA -0.919 57.137 58.200 -0.240 0.000 0.837 2312 S CB 1.533 64.590 63.200 -0.238 0.000 1.124 2312 S HN 0.309 nan 8.310 nan 0.000 0.465 2313 W N -0.841 120.412 121.300 -0.077 0.000 3.066 2313 W HA 0.724 5.346 4.660 -0.063 0.000 0.330 2313 W C -2.339 173.993 176.519 -0.312 0.000 1.253 2313 W CA -1.240 56.003 57.345 -0.171 0.000 1.187 2313 W CB 0.585 29.956 29.460 -0.149 0.000 1.434 2313 W HN 0.485 nan 8.180 nan 0.000 0.572 2314 V N 3.090 122.787 119.914 -0.361 0.000 2.333 2314 V HA 0.283 4.367 4.120 -0.061 0.000 0.274 2314 V C 0.596 176.471 176.094 -0.365 0.000 1.028 2314 V CA 0.458 62.376 62.300 -0.638 0.000 0.851 2314 V CB -0.308 30.754 31.823 -1.269 0.000 1.000 2314 V HN 0.992 nan 8.190 nan 0.000 0.456 2315 H N 1.965 121.017 119.070 -0.030 0.000 4.905 2315 H HA -0.201 4.319 4.556 -0.060 0.000 0.065 2315 H C 0.458 175.799 175.328 0.022 0.000 0.584 2315 H CA 1.634 57.677 56.048 -0.008 0.000 0.984 2315 H CB -0.485 29.233 29.762 -0.072 0.000 0.446 2315 H HN 0.616 nan 8.280 nan 0.000 0.786 2316 Q N 0.351 120.191 119.800 0.068 0.000 2.435 2316 Q HA 0.466 4.769 4.340 -0.061 0.000 0.282 2316 Q C -0.797 174.972 176.000 -0.386 0.000 1.020 2316 Q CA -0.621 55.038 55.803 -0.239 0.000 0.820 2316 Q CB 2.740 31.285 28.738 -0.322 0.000 1.436 2316 Q HN 0.263 nan 8.270 nan 0.000 0.395 2317 I N 1.569 121.686 120.570 -0.756 0.000 2.517 2317 I HA 0.366 4.500 4.170 -0.061 0.000 0.285 2317 I C 0.047 175.851 176.117 -0.521 0.000 1.106 2317 I CA 0.230 61.149 61.300 -0.634 0.000 1.402 2317 I CB 0.514 37.998 38.000 -0.861 0.000 1.399 2317 I HN 0.551 nan 8.210 nan 0.000 0.535 2318 A N 7.913 130.557 122.820 -0.293 0.000 2.520 2318 A HA 0.836 5.120 4.320 -0.061 0.000 0.298 2318 A C -1.386 176.184 177.584 -0.024 0.000 1.051 2318 A CA -0.500 51.400 52.037 -0.230 0.000 0.690 2318 A CB 1.670 20.536 19.000 -0.224 0.000 1.281 2318 A HN 0.468 nan 8.150 nan 0.000 0.402 2319 L N 1.537 122.814 121.223 0.089 0.000 2.436 2319 L HA 0.618 4.921 4.340 -0.061 0.000 0.268 2319 L C -0.207 176.750 176.870 0.145 0.000 0.974 2319 L CA -0.156 54.771 54.840 0.146 0.000 0.826 2319 L CB 1.941 44.151 42.059 0.252 0.000 1.291 2319 L HN 0.953 nan 8.230 nan 0.000 0.406 2320 R N 3.946 124.487 120.500 0.069 0.000 2.686 2320 R HA 0.882 5.186 4.340 -0.061 0.000 0.286 2320 R C -0.521 175.762 176.300 -0.028 0.000 0.969 2320 R CA -0.606 55.516 56.100 0.037 0.000 0.898 2320 R CB 2.955 33.269 30.300 0.024 0.000 1.183 2320 R HN 0.739 nan 8.270 nan 0.000 0.456 2321 M N -0.555 119.021 119.600 -0.040 0.000 2.683 2321 M HA 0.671 5.115 4.480 -0.061 0.000 0.274 2321 M C -1.402 174.867 176.300 -0.052 0.000 1.272 2321 M CA -0.964 54.294 55.300 -0.070 0.000 0.833 2321 M CB 2.649 35.188 32.600 -0.101 0.000 1.708 2321 M HN 0.362 nan 8.290 nan 0.000 0.463 2322 E N 0.354 120.524 120.200 -0.050 0.000 2.383 2322 E HA 0.746 5.060 4.350 -0.061 0.000 0.275 2322 E C -2.191 174.401 176.600 -0.014 0.000 0.918 2322 E CA -0.719 55.669 56.400 -0.020 0.000 0.764 2322 E CB 2.800 32.491 29.700 -0.015 0.000 1.252 2322 E HN 0.649 nan 8.360 nan 0.000 0.449 2323 V N 3.628 123.547 119.914 0.008 0.000 2.555 2323 V HA 0.521 4.604 4.120 -0.061 0.000 0.302 2323 V C -0.382 175.688 176.094 -0.039 0.000 1.038 2323 V CA -0.765 61.539 62.300 0.006 0.000 0.887 2323 V CB 1.309 33.188 31.823 0.092 0.000 0.991 2323 V HN 0.590 nan 8.190 nan 0.000 0.434 2324 L N 3.895 125.091 121.223 -0.045 0.000 2.329 2324 L HA 0.998 5.301 4.340 -0.061 0.000 0.279 2324 L C 0.664 177.491 176.870 -0.071 0.000 1.014 2324 L CA -0.033 54.776 54.840 -0.051 0.000 0.814 2324 L CB 1.708 43.753 42.059 -0.023 0.000 1.257 2324 L HN 0.909 nan 8.230 nan 0.000 0.424 2325 G N 0.731 109.481 108.800 -0.084 0.000 2.452 2325 G HA2 0.440 4.363 3.960 -0.061 0.000 0.224 2325 G HA3 0.440 4.363 3.960 -0.061 0.000 0.224 2325 G C -1.254 173.592 174.900 -0.089 0.000 1.208 2325 G CA 0.157 45.206 45.100 -0.086 0.000 0.946 2325 G HN 0.984 nan 8.290 nan 0.000 0.481 2326 c N -1.732 116.808 118.600 -0.101 0.000 3.263 2326 c HA 0.817 5.350 4.570 -0.061 0.000 0.369 2326 c C -0.690 173.346 174.090 -0.090 0.000 1.634 2326 c CA 0.127 56.406 56.329 -0.083 0.000 1.143 2326 c CB 0.972 43.453 42.510 -0.048 0.000 1.910 2326 c HN 1.286 nan 8.230 nan 0.000 0.425 2327 E N 2.553 122.715 120.200 -0.064 0.000 2.390 2327 E HA 0.501 4.814 4.350 -0.061 0.000 0.261 2327 E C 0.384 176.961 176.600 -0.039 0.000 1.076 2327 E CA 0.516 56.883 56.400 -0.056 0.000 0.905 2327 E CB 0.934 30.610 29.700 -0.040 0.000 0.984 2327 E HN 1.290 nan 8.360 nan 0.000 0.427 2328 A N 0.000 122.801 122.820 -0.031 0.000 2.254 2328 A HA 0.000 4.284 4.320 -0.061 0.000 0.244 2328 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2328 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2328 A HN 0.000 nan 8.150 nan 0.000 0.486