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_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 63.200 63.200 -0.001 0.000 0.593 2174 c N 3.875 122.473 118.600 -0.003 0.000 3.305 2174 c HA 0.753 5.335 4.570 0.019 0.000 0.566 2174 c C 0.951 175.034 174.090 -0.011 0.000 1.178 2174 c CA 0.430 56.752 56.329 -0.012 0.000 1.317 2174 c CB -1.948 40.555 42.510 -0.012 0.000 1.634 2174 c HN 0.587 nan 8.230 nan 0.000 0.643 2175 S N 2.169 117.864 115.700 -0.008 0.000 2.901 2175 S HA 0.412 4.893 4.470 0.019 0.000 0.248 2175 S C -0.029 174.567 174.600 -0.007 0.000 1.021 2175 S CA -0.412 57.785 58.200 -0.004 0.000 1.090 2175 S CB -0.254 62.951 63.200 0.009 0.000 1.039 2175 S HN 0.738 nan 8.310 nan 0.000 0.514 2176 M N 3.648 123.236 119.600 -0.019 0.000 2.250 2176 M HA 0.354 4.845 4.480 0.019 0.000 0.344 2176 M C -2.325 173.961 176.300 -0.023 0.000 1.150 2176 M CA -2.055 53.234 55.300 -0.018 0.000 1.147 2176 M CB 0.601 33.185 32.600 -0.027 0.000 1.498 2176 M HN 0.099 nan 8.290 nan 0.000 0.461 2177 P HA 0.057 nan 4.420 nan 0.000 0.271 2177 P C -0.101 177.190 177.300 -0.016 0.000 1.233 2177 P CA 0.226 63.325 63.100 -0.002 0.000 0.764 2177 P CB 0.371 32.082 31.700 0.019 0.000 0.825 2178 L N 2.103 123.309 121.223 -0.029 0.000 2.599 2178 L HA 0.173 4.524 4.340 0.019 0.000 0.230 2178 L C 1.537 178.415 176.870 0.013 0.000 1.141 2178 L CA 0.984 55.793 54.840 -0.052 0.000 0.877 2178 L CB -0.593 41.365 42.059 -0.167 0.000 1.009 2178 L HN 0.702 nan 8.230 nan 0.000 0.447 2179 G N -1.964 106.856 108.800 0.033 0.000 2.174 2179 G HA2 -0.182 3.789 3.960 0.019 0.000 0.140 2179 G HA3 -0.182 3.789 3.960 0.019 0.000 0.140 2179 G C 0.716 175.643 174.900 0.045 0.000 1.031 2179 G CA -0.244 44.879 45.100 0.039 0.000 0.728 2179 G HN -0.087 nan 8.290 nan 0.000 0.496 2180 M N 0.504 120.134 119.600 0.049 0.000 2.064 2180 M HA 0.085 4.576 4.480 0.019 0.000 0.260 2180 M C 2.067 178.387 176.300 0.034 0.000 1.073 2180 M CA 2.051 57.373 55.300 0.037 0.000 1.124 2180 M CB -1.112 31.506 32.600 0.029 0.000 1.326 2180 M HN 0.459 nan 8.290 nan 0.000 0.410 2181 E N 0.556 120.783 120.200 0.045 0.000 2.047 2181 E HA -0.160 4.202 4.350 0.019 0.000 0.191 2181 E C 1.922 178.548 176.600 0.045 0.000 0.987 2181 E CA 1.830 58.265 56.400 0.058 0.000 0.799 2181 E CB 0.115 29.872 29.700 0.094 0.000 0.752 2181 E HN 0.496 nan 8.360 nan 0.000 0.449 2182 S N -0.353 115.369 115.700 0.037 0.000 2.522 2182 S HA -0.019 4.463 4.470 0.019 0.000 0.227 2182 S C 0.764 175.376 174.600 0.020 0.000 0.986 2182 S CA 0.744 58.959 58.200 0.026 0.000 0.929 2182 S CB -0.053 63.160 63.200 0.021 0.000 0.769 2182 S HN 0.330 nan 8.310 nan 0.000 0.529 2183 K N -0.723 119.690 120.400 0.021 0.000 3.423 2183 K HA -0.172 4.159 4.320 0.019 0.000 0.306 2183 K C 1.072 177.680 176.600 0.014 0.000 1.331 2183 K CA 0.538 56.834 56.287 0.015 0.000 0.905 2183 K CB -2.197 30.308 32.500 0.009 0.000 1.332 2183 K HN 0.516 nan 8.250 nan 0.000 0.473 2184 A N 0.679 123.510 122.820 0.019 0.000 2.019 2184 A HA 0.006 4.337 4.320 0.019 0.000 0.219 2184 A C 0.999 178.600 177.584 0.028 0.000 1.164 2184 A CA 0.834 52.882 52.037 0.019 0.000 0.644 2184 A CB -0.156 18.853 19.000 0.016 0.000 0.805 2184 A HN 0.349 nan 8.150 nan 0.000 0.449 2185 I N 1.977 122.569 120.570 0.037 0.000 2.291 2185 I HA 0.128 4.309 4.170 0.019 0.000 0.292 2185 I C 0.536 176.660 176.117 0.012 0.000 1.064 2185 I CA -0.440 60.882 61.300 0.038 0.000 1.269 2185 I CB 1.080 39.118 38.000 0.064 0.000 1.418 2185 I HN 0.271 nan 8.210 nan 0.000 0.485 2186 S N 3.084 118.786 115.700 0.003 0.000 2.600 2186 S HA 0.127 4.608 4.470 0.019 0.000 0.265 2186 S C 0.793 175.382 174.600 -0.019 0.000 1.325 2186 S CA -0.709 57.487 58.200 -0.007 0.000 1.002 2186 S CB 1.213 64.410 63.200 -0.005 0.000 0.921 2186 S HN 0.540 nan 8.310 nan 0.000 0.554 2187 D N 1.593 121.978 120.400 -0.025 0.000 2.158 2187 D HA -0.113 4.538 4.640 0.019 0.000 0.197 2187 D C 2.076 178.352 176.300 -0.040 0.000 0.995 2187 D CA 1.916 55.892 54.000 -0.040 0.000 0.846 2187 D CB -0.834 39.939 40.800 -0.044 0.000 0.941 2187 D HN 0.740 nan 8.370 nan 0.000 0.456 2188 A N 0.396 123.201 122.820 -0.025 0.000 2.067 2188 A HA -0.166 4.165 4.320 0.019 0.000 0.219 2188 A C 1.945 179.523 177.584 -0.009 0.000 1.158 2188 A CA 0.990 53.019 52.037 -0.013 0.000 0.661 2188 A CB -0.409 18.589 19.000 -0.002 0.000 0.801 2188 A HN 0.242 nan 8.150 nan 0.000 0.452 2189 Q N -0.804 118.982 119.800 -0.022 0.000 2.451 2189 Q HA 0.218 4.569 4.340 0.019 0.000 0.206 2189 Q C -0.514 175.451 176.000 -0.059 0.000 0.947 2189 Q CA 0.260 56.041 55.803 -0.037 0.000 0.937 2189 Q CB 0.143 28.853 28.738 -0.047 0.000 1.025 2189 Q HN 0.665 nan 8.270 nan 0.000 0.511 2190 I N 1.304 121.838 120.570 -0.061 0.000 2.382 2190 I HA 0.244 4.425 4.170 0.019 0.000 0.286 2190 I C -0.046 176.016 176.117 -0.091 0.000 1.002 2190 I CA -0.586 60.656 61.300 -0.095 0.000 1.135 2190 I CB 1.689 39.621 38.000 -0.113 0.000 1.288 2190 I HN -0.083 nan 8.210 nan 0.000 0.448 2191 T N 2.433 116.944 114.554 -0.073 0.000 2.887 2191 T HA 0.955 5.316 4.350 0.019 0.000 0.292 2191 T C -0.541 174.040 174.700 -0.197 0.000 1.087 2191 T CA -0.854 61.212 62.100 -0.058 0.000 1.009 2191 T CB 2.452 71.373 68.868 0.089 0.000 1.203 2191 T HN 0.692 nan 8.240 nan 0.000 0.518 2192 A N 0.330 122.939 122.820 -0.351 0.000 2.583 2192 A HA 0.750 5.081 4.320 0.019 0.000 0.289 2192 A C 1.083 177.982 177.584 -1.142 0.000 1.151 2192 A CA -0.154 51.376 52.037 -0.846 0.000 0.695 2192 A CB 0.785 19.334 19.000 -0.751 0.000 1.290 2192 A HN 1.312 nan 8.150 nan 0.000 0.419 2193 S N -0.111 114.607 115.700 -1.638 0.000 2.383 2193 S HA 0.194 4.675 4.470 0.019 0.000 0.227 2193 S C 0.855 175.210 174.600 -0.408 0.000 1.026 2193 S CA 1.252 58.744 58.200 -1.180 0.000 0.981 2193 S CB -0.605 61.911 63.200 -1.141 0.000 0.818 2193 S HN 2.275 nan 8.310 nan 0.000 0.472 2194 S N -0.333 115.257 115.700 -0.183 0.000 2.587 2194 S HA 0.651 5.132 4.470 0.019 0.000 0.269 2194 S C -1.325 173.431 174.600 0.259 0.000 1.154 2194 S CA -1.119 57.067 58.200 -0.023 0.000 0.824 2194 S CB 0.868 64.015 63.200 -0.089 0.000 1.118 2194 S HN 0.773 nan 8.310 nan 0.000 0.462 2195 Y N -0.411 119.955 120.300 0.109 0.000 2.581 2195 Y HA 0.847 5.403 4.550 0.010 0.000 0.345 2195 Y C -1.222 174.748 175.900 0.117 0.000 1.036 2195 Y CA -1.778 56.410 58.100 0.147 0.000 1.042 2195 Y CB 0.706 39.324 38.460 0.263 0.000 1.289 2195 Y HN 0.727 nan 8.280 nan 0.000 0.471 2196 F N 2.002 122.013 119.950 0.102 0.000 2.410 2196 F HA 0.634 5.172 4.527 0.019 0.000 0.348 2196 F C -0.221 175.740 175.800 0.268 0.000 1.106 2196 F CA 0.115 58.152 58.000 0.063 0.000 1.163 2196 F CB 1.234 40.202 39.000 -0.054 0.000 1.129 2196 F HN 0.743 nan 8.300 nan 0.000 0.516 2197 T N 6.179 120.389 114.554 -0.572 0.000 2.952 2197 T HA 0.580 4.941 4.350 0.019 0.000 0.305 2197 T C -1.263 173.016 174.700 -0.702 0.000 1.064 2197 T CA -0.598 61.229 62.100 -0.454 0.000 1.008 2197 T CB 0.682 69.461 68.868 -0.148 0.000 1.078 2197 T HN 0.911 nan 8.240 nan 0.000 0.459 2198 N N 2.833 121.239 118.700 -0.491 0.000 3.277 2198 N HA 0.305 5.056 4.740 0.019 0.000 0.278 2198 N C 0.612 175.949 175.510 -0.288 0.000 1.544 2198 N CA -0.859 51.980 53.050 -0.353 0.000 0.869 2198 N CB 0.206 38.518 38.487 -0.292 0.000 1.584 2198 N HN 0.369 nan 8.380 nan 0.000 0.564 2199 M N -0.677 118.684 119.600 -0.398 0.000 2.562 2199 M HA 0.184 4.675 4.480 0.019 0.000 0.257 2199 M C 0.349 176.385 176.300 -0.440 0.000 1.099 2199 M CA 0.882 55.921 55.300 -0.435 0.000 1.099 2199 M CB -1.220 31.120 32.600 -0.433 0.000 1.427 2199 M HN 0.398 nan 8.290 nan 0.000 0.489 2200 F N 0.899 120.829 119.950 -0.034 0.000 2.387 2200 F HA 0.450 4.989 4.527 0.021 0.000 0.294 2200 F C 1.355 177.114 175.800 -0.068 0.000 1.093 2200 F CA 0.014 58.003 58.000 -0.017 0.000 1.420 2200 F CB -0.312 38.714 39.000 0.043 0.000 1.086 2200 F HN 0.112 nan 8.300 nan 0.000 0.531 2201 A N -1.100 121.728 122.820 0.013 0.000 2.608 2201 A HA 0.660 4.992 4.320 0.019 0.000 0.292 2201 A C -0.899 176.497 177.584 -0.314 0.000 1.066 2201 A CA -0.558 51.337 52.037 -0.236 0.000 0.676 2201 A CB 0.654 19.386 19.000 -0.446 0.000 1.277 2201 A HN -0.107 nan 8.150 nan 0.000 0.413 2202 T N 1.508 115.813 114.554 -0.415 0.000 2.864 2202 T HA 0.398 4.759 4.350 0.019 0.000 0.310 2202 T C -1.227 173.328 174.700 -0.242 0.000 1.040 2202 T CA 0.265 62.241 62.100 -0.206 0.000 0.977 2202 T CB -0.050 68.750 68.868 -0.114 0.000 0.976 2202 T HN 0.498 nan 8.240 nan 0.000 0.459 2203 W N 3.888 125.236 121.300 0.080 0.000 1.705 2203 W HA 0.355 5.025 4.660 0.017 0.000 0.361 2203 W C 0.903 177.476 176.519 0.090 0.000 0.690 2203 W CA -0.839 56.553 57.345 0.078 0.000 1.989 2203 W CB -0.274 29.238 29.460 0.087 0.000 1.903 2203 W HN 0.555 nan 8.180 nan 0.000 0.364 2204 S N -0.215 115.495 115.700 0.016 0.000 2.614 2204 S HA 0.284 4.765 4.470 0.019 0.000 0.265 2204 S C -1.557 173.055 174.600 0.019 0.000 1.303 2204 S CA -1.067 56.933 58.200 -0.333 0.000 1.000 2204 S CB 1.406 64.223 63.200 -0.638 0.000 0.935 2204 S HN 0.002 nan 8.310 nan 0.000 0.551 2205 P HA -0.140 nan 4.420 nan 0.000 0.216 2205 P C 1.596 178.841 177.300 -0.091 0.000 1.150 2205 P CA 1.725 64.742 63.100 -0.139 0.000 0.843 2205 P CB -0.229 31.308 31.700 -0.272 0.000 0.787 2206 S N -1.376 114.261 115.700 -0.105 0.000 2.595 2206 S HA -0.043 4.439 4.470 0.019 0.000 0.235 2206 S C 1.399 175.981 174.600 -0.030 0.000 0.974 2206 S CA 0.665 58.822 58.200 -0.072 0.000 0.942 2206 S CB -0.790 62.358 63.200 -0.086 0.000 0.766 2206 S HN 0.116 nan 8.310 nan 0.000 0.536 2207 K N 1.342 121.747 120.400 0.009 0.000 2.404 2207 K HA 0.335 4.666 4.320 0.019 0.000 0.194 2207 K C 0.777 177.438 176.600 0.100 0.000 1.023 2207 K CA 0.518 56.834 56.287 0.049 0.000 1.094 2207 K CB -0.117 32.418 32.500 0.059 0.000 0.841 2207 K HN 0.450 nan 8.250 nan 0.000 0.523 2208 A N 2.395 125.272 122.820 0.094 0.000 3.029 2208 A HA 0.100 4.431 4.320 0.019 0.000 0.251 2208 A C -0.199 177.408 177.584 0.038 0.000 1.749 2208 A CA -0.145 51.949 52.037 0.096 0.000 1.386 2208 A CB -0.489 18.550 19.000 0.065 0.000 1.043 2208 A HN 0.115 nan 8.150 nan 0.000 0.638 2209 R N 0.037 120.563 120.500 0.043 0.000 2.480 2209 R HA 0.422 4.773 4.340 0.019 0.000 0.306 2209 R C -0.878 175.437 176.300 0.023 0.000 0.958 2209 R CA -0.998 55.118 56.100 0.027 0.000 0.861 2209 R CB 1.708 32.026 30.300 0.031 0.000 1.171 2209 R HN 0.402 nan 8.270 nan 0.000 0.445 2210 L N 4.254 125.473 121.223 -0.007 0.000 2.593 2210 L HA -0.147 4.204 4.340 0.019 0.000 0.287 2210 L C 0.620 177.483 176.870 -0.012 0.000 1.243 2210 L CA 1.333 56.117 54.840 -0.092 0.000 0.890 2210 L CB -0.242 41.744 42.059 -0.122 0.000 1.134 2210 L HN 0.749 nan 8.230 nan 0.000 0.502 2211 H N 0.767 119.872 119.070 0.058 0.000 3.631 2211 H HA -0.234 4.334 4.556 0.019 0.000 0.202 2211 H C 0.256 175.619 175.328 0.057 0.000 1.029 2211 H CA 0.807 56.890 56.048 0.059 0.000 1.208 2211 H CB -1.556 28.234 29.762 0.047 0.000 1.124 2211 H HN 0.415 nan 8.280 nan 0.000 0.329 2212 L N 2.592 123.895 121.223 0.134 0.000 2.559 2212 L HA 0.053 4.404 4.340 0.019 0.000 0.274 2212 L C 0.713 177.643 176.870 0.101 0.000 1.205 2212 L CA 1.109 56.009 54.840 0.099 0.000 0.907 2212 L CB 0.427 42.529 42.059 0.072 0.000 1.153 2212 L HN 0.172 nan 8.230 nan 0.000 0.490 2213 Q N 3.131 122.979 119.800 0.080 0.000 2.301 2213 Q HA 0.818 5.170 4.340 0.019 0.000 0.267 2213 Q C -0.054 175.971 176.000 0.043 0.000 1.035 2213 Q CA -0.385 55.462 55.803 0.074 0.000 0.856 2213 Q CB 2.040 30.820 28.738 0.069 0.000 1.337 2213 Q HN 0.963 nan 8.270 nan 0.000 0.450 2214 G N 0.345 109.168 108.800 0.038 0.000 2.346 2214 G HA2 -0.110 3.861 3.960 0.019 0.000 0.294 2214 G HA3 -0.110 3.861 3.960 0.019 0.000 0.294 2214 G C -0.296 174.591 174.900 -0.023 0.000 1.294 2214 G CA -0.755 44.345 45.100 0.000 0.000 0.962 2214 G HN 0.415 nan 8.290 nan 0.000 0.508 2215 R N 0.229 120.682 120.500 -0.079 0.000 2.062 2215 R HA 0.050 4.401 4.340 0.019 0.000 0.231 2215 R C 1.826 177.941 176.300 -0.309 0.000 1.136 2215 R CA 2.111 58.138 56.100 -0.121 0.000 0.948 2215 R CB -1.042 29.181 30.300 -0.129 0.000 0.845 2215 R HN 1.139 nan 8.270 nan 0.000 0.430 2216 S N 1.372 116.773 115.700 -0.498 0.000 2.060 2216 S HA 0.192 4.673 4.470 0.019 0.000 0.156 2216 S C -0.258 174.030 174.600 -0.520 0.000 1.690 2216 S CA -0.936 56.583 58.200 -1.135 0.000 1.238 2216 S CB 0.048 62.536 63.200 -1.187 0.000 1.150 2216 S HN 0.294 nan 8.310 nan 0.000 0.437 2217 N N 1.502 120.125 118.700 -0.129 0.000 2.575 2217 N HA 0.489 5.240 4.740 0.019 0.000 0.275 2217 N C -0.156 175.501 175.510 0.244 0.000 1.202 2217 N CA -0.321 52.774 53.050 0.076 0.000 0.945 2217 N CB 0.443 38.985 38.487 0.091 0.000 1.247 2217 N HN 0.684 nan 8.380 nan 0.000 0.510 2218 A N -0.440 122.619 122.820 0.399 0.000 2.601 2218 A HA 0.459 4.790 4.320 0.019 0.000 0.291 2218 A C -2.155 175.712 177.584 0.471 0.000 1.075 2218 A CA -1.067 51.208 52.037 0.396 0.000 0.671 2218 A CB 0.498 19.702 19.000 0.341 0.000 1.277 2218 A HN 0.335 nan 8.150 nan 0.000 0.417 2219 W N 1.736 123.126 121.300 0.149 0.000 2.287 2219 W HA 0.679 5.349 4.660 0.017 0.000 0.313 2219 W C -0.034 176.522 176.519 0.061 0.000 1.267 2219 W CA 0.001 57.412 57.345 0.111 0.000 1.201 2219 W CB 0.576 30.036 29.460 -0.000 0.000 1.196 2219 W HN 0.622 nan 8.180 nan 0.000 0.536 2220 R N 7.676 127.820 120.500 -0.593 0.000 2.513 2220 R HA 0.383 4.735 4.340 0.019 0.000 0.301 2220 R C -2.245 173.404 176.300 -1.085 0.000 0.968 2220 R CA -1.934 53.579 56.100 -0.980 0.000 0.872 2220 R CB 2.006 31.897 30.300 -0.681 0.000 1.177 2220 R HN 0.277 nan 8.270 nan 0.000 0.444 2221 P HA -0.006 nan 4.420 nan 0.000 0.272 2221 P C -0.293 176.804 177.300 -0.339 0.000 1.240 2221 P CA -0.161 62.574 63.100 -0.608 0.000 0.791 2221 P CB 0.969 32.334 31.700 -0.558 0.000 0.978 2222 Q N 0.244 119.952 119.800 -0.154 0.000 2.230 2222 Q HA 0.008 4.359 4.340 0.019 0.000 0.202 2222 Q C 0.497 176.391 176.000 -0.178 0.000 0.963 2222 Q CA 0.904 56.667 55.803 -0.066 0.000 0.866 2222 Q CB 0.005 28.726 28.738 -0.029 0.000 0.931 2222 Q HN 0.422 nan 8.270 nan 0.000 0.452 2223 V N -1.936 117.840 119.914 -0.230 0.000 2.962 2223 V HA 0.508 4.640 4.120 0.019 0.000 0.313 2223 V C -0.927 174.950 176.094 -0.362 0.000 1.099 2223 V CA -1.327 60.819 62.300 -0.257 0.000 0.971 2223 V CB 1.976 33.706 31.823 -0.154 0.000 1.028 2223 V HN -0.024 nan 8.190 nan 0.000 0.430 2224 N N 3.868 122.333 118.700 -0.391 0.000 2.482 2224 N HA 0.367 5.118 4.740 0.019 0.000 0.242 2224 N C -0.624 174.676 175.510 -0.350 0.000 1.100 2224 N CA 0.179 52.865 53.050 -0.606 0.000 0.946 2224 N CB 0.522 38.643 38.487 -0.609 0.000 1.227 2224 N HN 1.080 nan 8.380 nan 0.000 0.508 2225 N N -0.023 118.462 118.700 -0.358 0.000 2.710 2225 N HA 0.387 5.138 4.740 0.019 0.000 0.257 2225 N C -2.804 172.738 175.510 0.053 0.000 1.327 2225 N CA -1.215 51.846 53.050 0.018 0.000 0.861 2225 N CB 2.081 40.606 38.487 0.063 0.000 1.532 2225 N HN -0.137 nan 8.380 nan 0.000 0.499 2226 P HA 0.021 nan 4.420 nan 0.000 0.249 2226 P C 0.116 177.550 177.300 0.222 0.000 1.241 2226 P CA 0.663 63.925 63.100 0.269 0.000 0.781 2226 P CB -0.123 31.756 31.700 0.298 0.000 1.088 2227 K N -1.153 119.348 120.400 0.169 0.000 2.459 2227 K HA 0.051 4.382 4.320 0.019 0.000 0.193 2227 K C 0.521 177.259 176.600 0.230 0.000 1.030 2227 K CA 0.267 56.670 56.287 0.194 0.000 1.026 2227 K CB -0.047 32.534 32.500 0.136 0.000 0.809 2227 K HN -0.015 nan 8.250 nan 0.000 0.504 2228 E N 1.618 121.906 120.200 0.147 0.000 2.349 2228 E HA 0.135 4.496 4.350 0.019 0.000 0.265 2228 E C -0.258 176.471 176.600 0.215 0.000 1.064 2228 E CA -0.294 56.152 56.400 0.077 0.000 0.886 2228 E CB 0.606 30.328 29.700 0.038 0.000 1.036 2228 E HN 0.382 nan 8.360 nan 0.000 0.413 2229 W N 1.149 122.475 121.300 0.045 0.000 3.248 2229 W HA 0.530 5.197 4.660 0.012 0.000 0.311 2229 W C -1.898 174.274 176.519 -0.579 0.000 1.258 2229 W CA -0.932 56.246 57.345 -0.278 0.000 1.191 2229 W CB 0.379 29.577 29.460 -0.437 0.000 1.389 2229 W HN 0.333 nan 8.180 nan 0.000 0.561 2230 L N 2.492 123.442 121.223 -0.455 0.000 2.346 2230 L HA 0.530 4.881 4.340 0.019 0.000 0.276 2230 L C -0.444 176.299 176.870 -0.211 0.000 1.006 2230 L CA -0.405 54.029 54.840 -0.677 0.000 0.817 2230 L CB 2.089 43.526 42.059 -1.036 0.000 1.272 2230 L HN 0.566 nan 8.230 nan 0.000 0.421 2231 Q N 3.307 123.055 119.800 -0.085 0.000 2.375 2231 Q HA 0.733 5.085 4.340 0.019 0.000 0.271 2231 Q C -2.068 173.871 176.000 -0.101 0.000 1.074 2231 Q CA -0.812 54.970 55.803 -0.034 0.000 0.808 2231 Q CB 2.324 31.131 28.738 0.114 0.000 1.327 2231 Q HN 0.568 nan 8.270 nan 0.000 0.441 2232 V N 3.191 123.000 119.914 -0.174 0.000 2.487 2232 V HA 0.255 4.387 4.120 0.019 0.000 0.298 2232 V C -0.990 174.810 176.094 -0.490 0.000 1.028 2232 V CA -0.766 61.337 62.300 -0.329 0.000 0.860 2232 V CB 1.739 33.296 31.823 -0.443 0.000 0.991 2232 V HN 0.802 nan 8.190 nan 0.000 0.427 2233 D N 3.446 123.624 120.400 -0.370 0.000 2.396 2233 D HA 0.336 4.987 4.640 0.019 0.000 0.225 2233 D C 0.646 176.678 176.300 -0.448 0.000 1.121 2233 D CA -0.352 53.344 54.000 -0.507 0.000 0.853 2233 D CB 0.814 41.462 40.800 -0.253 0.000 1.043 2233 D HN 0.400 nan 8.370 nan 0.000 0.500 2234 F N 2.115 121.921 119.950 -0.241 0.000 2.546 2234 F HA -0.086 4.454 4.527 0.022 0.000 0.298 2234 F C 1.849 177.551 175.800 -0.163 0.000 1.120 2234 F CA 0.207 58.111 58.000 -0.162 0.000 1.456 2234 F CB -0.037 38.884 39.000 -0.132 0.000 1.088 2234 F HN 0.428 nan 8.300 nan 0.000 0.572 2235 Q N -0.087 119.643 119.800 -0.115 0.000 2.362 2235 Q HA -0.265 4.086 4.340 0.019 0.000 0.220 2235 Q C -0.301 175.666 176.000 -0.056 0.000 0.713 2235 Q CA 1.380 57.122 55.803 -0.101 0.000 1.345 2235 Q CB -1.616 27.095 28.738 -0.045 0.000 1.570 2235 Q HN 0.644 nan 8.270 nan 0.000 0.701 2236 K N -2.104 118.278 120.400 -0.031 0.000 2.642 2236 K HA 0.468 4.800 4.320 0.019 0.000 0.290 2236 K C -1.002 175.599 176.600 0.001 0.000 1.006 2236 K CA -0.818 55.458 56.287 -0.019 0.000 0.869 2236 K CB 0.964 33.457 32.500 -0.013 0.000 1.499 2236 K HN -0.140 nan 8.250 nan 0.000 0.403 2237 T N 2.655 117.203 114.554 -0.009 0.000 2.867 2237 T HA 0.175 4.537 4.350 0.019 0.000 0.297 2237 T C 0.041 174.718 174.700 -0.038 0.000 0.989 2237 T CA 0.006 62.104 62.100 -0.004 0.000 1.159 2237 T CB -0.085 68.777 68.868 -0.009 0.000 0.928 2237 T HN 0.291 nan 8.240 nan 0.000 0.538 2238 M N 2.478 122.036 119.600 -0.069 0.000 2.662 2238 M HA 0.440 4.932 4.480 0.019 0.000 0.310 2238 M C -0.049 176.171 176.300 -0.133 0.000 1.204 2238 M CA -1.013 54.176 55.300 -0.185 0.000 0.891 2238 M CB 2.204 34.509 32.600 -0.491 0.000 1.732 2238 M HN 0.437 nan 8.290 nan 0.000 0.467 2239 K N 1.551 121.875 120.400 -0.127 0.000 2.248 2239 K HA 0.528 4.859 4.320 0.019 0.000 0.281 2239 K C -1.510 175.027 176.600 -0.106 0.000 1.054 2239 K CA -0.267 55.974 56.287 -0.075 0.000 0.903 2239 K CB 0.727 33.198 32.500 -0.049 0.000 1.077 2239 K HN 0.505 nan 8.250 nan 0.000 0.474 2240 V N 4.509 124.390 119.914 -0.056 0.000 2.357 2240 V HA 0.139 4.271 4.120 0.019 0.000 0.284 2240 V C 0.880 176.971 176.094 -0.005 0.000 1.018 2240 V CA -0.517 61.752 62.300 -0.052 0.000 0.841 2240 V CB 1.263 33.083 31.823 -0.005 0.000 0.991 2240 V HN 1.023 nan 8.190 nan 0.000 0.437 2241 T N 0.292 114.839 114.554 -0.011 0.000 3.023 2241 T HA 0.519 4.880 4.350 0.019 0.000 0.253 2241 T C 0.625 175.336 174.700 0.020 0.000 1.038 2241 T CA 0.401 62.511 62.100 0.017 0.000 0.962 2241 T CB 0.682 69.560 68.868 0.017 0.000 1.018 2241 T HN 1.055 nan 8.240 nan 0.000 0.521 2242 G N 0.694 109.495 108.800 0.002 0.000 2.489 2242 G HA2 0.503 4.474 3.960 0.019 0.000 0.291 2242 G HA3 0.503 4.474 3.960 0.019 0.000 0.291 2242 G C -1.708 173.191 174.900 -0.000 0.000 1.487 2242 G CA -0.200 44.908 45.100 0.014 0.000 0.795 2242 G HN 0.915 nan 8.290 nan 0.000 0.513 2243 V N -2.220 117.697 119.914 0.006 0.000 2.789 2243 V HA 0.945 5.076 4.120 0.019 0.000 0.311 2243 V C -0.369 175.738 176.094 0.021 0.000 1.073 2243 V CA -0.833 61.460 62.300 -0.012 0.000 0.921 2243 V CB 1.596 33.371 31.823 -0.081 0.000 1.009 2243 V HN 0.953 nan 8.190 nan 0.000 0.426 2244 T N 2.992 117.543 114.554 -0.004 0.000 2.807 2244 T HA 0.776 5.138 4.350 0.019 0.000 0.279 2244 T C 0.025 174.701 174.700 -0.040 0.000 0.993 2244 T CA -0.235 61.868 62.100 0.005 0.000 0.970 2244 T CB 1.458 70.328 68.868 0.003 0.000 0.950 2244 T HN 1.247 nan 8.240 nan 0.000 0.441 2245 T N 0.924 115.468 114.554 -0.018 0.000 2.907 2245 T HA 0.767 5.129 4.350 0.019 0.000 0.292 2245 T C -1.022 173.671 174.700 -0.012 0.000 1.043 2245 T CA -0.901 61.170 62.100 -0.048 0.000 1.003 2245 T CB 2.452 71.255 68.868 -0.108 0.000 1.084 2245 T HN 0.577 nan 8.240 nan 0.000 0.483 2246 Q N -0.058 119.731 119.800 -0.018 0.000 2.456 2246 Q HA 0.630 4.982 4.340 0.019 0.000 0.284 2246 Q C -0.213 175.803 176.000 0.026 0.000 1.061 2246 Q CA -0.944 54.854 55.803 -0.009 0.000 0.799 2246 Q CB 2.182 30.886 28.738 -0.055 0.000 1.445 2246 Q HN 1.055 nan 8.270 nan 0.000 0.411 2247 G N -0.085 108.733 108.800 0.030 0.000 2.641 2247 G HA2 0.686 4.658 3.960 0.019 0.000 0.239 2247 G HA3 0.686 4.658 3.960 0.019 0.000 0.239 2247 G C -0.748 174.168 174.900 0.027 0.000 1.402 2247 G CA -0.029 45.109 45.100 0.063 0.000 1.046 2247 G HN 0.693 nan 8.290 nan 0.000 0.565 2248 V N -3.202 116.720 119.914 0.014 0.000 3.049 2248 V HA 0.729 4.860 4.120 0.019 0.000 0.309 2248 V C -0.831 175.257 176.094 -0.011 0.000 1.148 2248 V CA -1.334 60.982 62.300 0.028 0.000 0.990 2248 V CB 1.828 33.717 31.823 0.109 0.000 1.039 2248 V HN 0.753 nan 8.190 nan 0.000 0.430 2249 K N 1.502 121.909 120.400 0.012 0.000 2.213 2249 K HA 0.734 5.065 4.320 0.019 0.000 0.270 2249 K C -0.689 175.973 176.600 0.103 0.000 1.002 2249 K CA -0.123 56.179 56.287 0.025 0.000 0.868 2249 K CB 1.534 34.047 32.500 0.021 0.000 1.093 2249 K HN 1.019 nan 8.250 nan 0.000 0.454 2250 S N 4.513 120.269 115.700 0.093 0.000 2.557 2250 S HA 0.351 4.832 4.470 0.019 0.000 0.291 2250 S C -0.192 174.476 174.600 0.113 0.000 1.116 2250 S CA -0.663 57.637 58.200 0.167 0.000 0.992 2250 S CB 0.419 63.758 63.200 0.232 0.000 1.028 2250 S HN 0.792 nan 8.310 nan 0.000 0.484 2251 L N 4.788 126.079 121.223 0.112 0.000 3.742 2251 L HA -0.232 4.119 4.340 0.019 0.000 0.431 2251 L C -0.050 176.844 176.870 0.041 0.000 1.220 2251 L CA -0.107 54.773 54.840 0.066 0.000 0.863 2251 L CB -1.439 40.660 42.059 0.067 0.000 1.751 2251 L HN 0.785 nan 8.230 nan 0.000 0.922 2252 L N -2.988 118.262 121.223 0.045 0.000 4.950 2252 L HA -0.181 4.170 4.340 0.019 0.000 0.413 2252 L C 0.523 177.403 176.870 0.016 0.000 1.020 2252 L CA 2.067 56.926 54.840 0.031 0.000 1.239 2252 L CB -2.073 39.995 42.059 0.015 0.000 2.004 2252 L HN 0.522 nan 8.230 nan 0.000 0.658 2253 T N -0.014 114.552 114.554 0.020 0.000 2.786 2253 T HA 0.594 4.955 4.350 0.019 0.000 0.283 2253 T C 0.398 175.113 174.700 0.025 0.000 0.992 2253 T CA 0.089 62.192 62.100 0.004 0.000 0.954 2253 T CB 1.609 70.485 68.868 0.013 0.000 0.934 2253 T HN 0.280 nan 8.240 nan 0.000 0.440 2254 S N 4.082 119.795 115.700 0.022 0.000 2.548 2254 S HA 0.645 5.126 4.470 0.019 0.000 0.277 2254 S C -0.226 174.407 174.600 0.055 0.000 1.315 2254 S CA -0.856 57.368 58.200 0.040 0.000 1.050 2254 S CB 0.302 63.543 63.200 0.069 0.000 0.918 2254 S HN 0.651 nan 8.310 nan 0.000 0.497 2255 M N 3.243 122.868 119.600 0.042 0.000 2.204 2255 M HA 0.523 5.014 4.480 0.019 0.000 0.293 2255 M C -1.464 174.872 176.300 0.059 0.000 0.994 2255 M CA -0.539 54.726 55.300 -0.059 0.000 0.925 2255 M CB 1.786 34.282 32.600 -0.173 0.000 1.577 2255 M HN 0.915 nan 8.290 nan 0.000 0.439 2256 Y N -0.099 120.193 120.300 -0.014 0.000 2.609 2256 Y HA 0.808 5.369 4.550 0.019 0.000 0.336 2256 Y C -1.462 174.501 175.900 0.105 0.000 1.129 2256 Y CA -1.554 56.554 58.100 0.013 0.000 1.040 2256 Y CB 0.732 39.192 38.460 0.001 0.000 1.310 2256 Y HN 0.280 nan 8.280 nan 0.000 0.460 2257 V N 3.082 123.167 119.914 0.286 0.000 2.432 2257 V HA 0.280 4.412 4.120 0.019 0.000 0.275 2257 V C 0.397 176.729 176.094 0.396 0.000 1.043 2257 V CA -0.578 61.910 62.300 0.313 0.000 0.925 2257 V CB 1.245 33.228 31.823 0.268 0.000 0.985 2257 V HN 0.929 nan 8.190 nan 0.000 0.466 2258 K N 2.555 123.163 120.400 0.346 0.000 2.242 2258 K HA 0.225 4.557 4.320 0.019 0.000 0.200 2258 K C 0.131 176.897 176.600 0.275 0.000 1.050 2258 K CA 0.607 57.081 56.287 0.311 0.000 0.981 2258 K CB 0.519 33.138 32.500 0.199 0.000 0.795 2258 K HN 0.699 nan 8.250 nan 0.000 0.477 2259 E N -0.019 120.356 120.200 0.293 0.000 2.331 2259 E HA 0.378 4.740 4.350 0.019 0.000 0.275 2259 E C -1.338 175.494 176.600 0.387 0.000 0.895 2259 E CA -0.815 55.726 56.400 0.236 0.000 0.753 2259 E CB 2.030 31.811 29.700 0.136 0.000 1.216 2259 E HN -0.032 nan 8.360 nan 0.000 0.434 2260 F N -0.141 119.970 119.950 0.268 0.000 2.668 2260 F HA 0.623 5.162 4.527 0.020 0.000 0.309 2260 F C -2.007 174.018 175.800 0.375 0.000 1.117 2260 F CA -1.201 56.967 58.000 0.279 0.000 0.951 2260 F CB 0.899 40.020 39.000 0.201 0.000 1.323 2260 F HN 0.257 nan 8.300 nan 0.000 0.451 2261 L N 2.418 124.009 121.223 0.613 0.000 2.322 2261 L HA 0.678 5.029 4.340 0.019 0.000 0.269 2261 L C -0.784 176.479 176.870 0.655 0.000 1.012 2261 L CA -1.130 54.057 54.840 0.578 0.000 0.815 2261 L CB 2.131 44.422 42.059 0.385 0.000 1.295 2261 L HN 0.646 nan 8.230 nan 0.000 0.438 2262 I N 0.824 121.750 120.570 0.593 0.000 2.465 2262 I HA 0.331 4.513 4.170 0.019 0.000 0.291 2262 I C -0.177 176.243 176.117 0.505 0.000 1.014 2262 I CA -0.068 61.502 61.300 0.450 0.000 1.093 2262 I CB 2.181 40.290 38.000 0.182 0.000 1.267 2262 I HN 0.693 nan 8.210 nan 0.000 0.431 2263 S N 3.733 119.726 115.700 0.488 0.000 2.638 2263 S HA 0.896 5.377 4.470 0.019 0.000 0.302 2263 S C -0.531 174.369 174.600 0.501 0.000 1.096 2263 S CA -0.624 57.863 58.200 0.479 0.000 0.953 2263 S CB 2.031 65.521 63.200 0.483 0.000 1.107 2263 S HN 0.651 nan 8.310 nan 0.000 0.503 2264 S N 0.064 116.043 115.700 0.466 0.000 2.579 2264 S HA 0.846 5.327 4.470 0.019 0.000 0.272 2264 S C -0.854 173.734 174.600 -0.021 0.000 1.141 2264 S CA -0.668 57.723 58.200 0.319 0.000 0.843 2264 S CB 1.538 64.883 63.200 0.241 0.000 1.122 2264 S HN 1.048 nan 8.310 nan 0.000 0.468 2265 S N -0.200 115.305 115.700 -0.324 0.000 2.556 2265 S HA 0.486 4.967 4.470 0.019 0.000 0.271 2265 S C -0.357 174.088 174.600 -0.257 0.000 1.135 2265 S CA -0.491 57.306 58.200 -0.671 0.000 0.858 2265 S CB 1.961 64.052 63.200 -1.848 0.000 1.114 2265 S HN 0.706 nan 8.310 nan 0.000 0.468 2266 Q N 1.164 120.816 119.800 -0.247 0.000 2.396 2266 Q HA 0.067 4.418 4.340 0.019 0.000 0.220 2266 Q C 0.699 176.660 176.000 -0.064 0.000 0.900 2266 Q CA 1.258 57.011 55.803 -0.083 0.000 0.925 2266 Q CB 0.156 28.843 28.738 -0.085 0.000 1.065 2266 Q HN 0.878 nan 8.270 nan 0.000 0.535 2267 D N -2.048 118.158 120.400 -0.323 0.000 2.379 2267 D HA 0.113 4.765 4.640 0.019 0.000 0.218 2267 D C 1.237 177.187 176.300 -0.583 0.000 1.006 2267 D CA 1.179 54.943 54.000 -0.394 0.000 0.893 2267 D CB 0.071 40.472 40.800 -0.666 0.000 1.019 2267 D HN 0.198 nan 8.370 nan 0.000 0.503 2268 G N -0.021 108.138 108.800 -1.069 0.000 2.211 2268 G HA2 -0.251 3.721 3.960 0.019 0.000 0.201 2268 G HA3 -0.251 3.721 3.960 0.019 0.000 0.201 2268 G C 0.950 175.514 174.900 -0.560 0.000 0.997 2268 G CA 0.382 44.696 45.100 -1.311 0.000 0.652 2268 G HN 0.618 nan 8.290 nan 0.000 0.500 2269 H N -1.806 117.014 119.070 -0.416 0.000 2.800 2269 H HA 0.338 4.904 4.556 0.017 0.000 0.257 2269 H C 0.508 175.750 175.328 -0.143 0.000 0.967 2269 H CA 0.148 56.133 56.048 -0.105 0.000 1.192 2269 H CB 0.398 30.123 29.762 -0.061 0.000 1.441 2269 H HN 0.304 nan 8.280 nan 0.000 0.461 2270 Q N 0.975 120.518 119.800 -0.428 0.000 2.360 2270 Q HA 0.132 4.483 4.340 0.019 0.000 0.254 2270 Q C -1.730 173.954 176.000 -0.526 0.000 0.975 2270 Q CA -0.283 55.361 55.803 -0.263 0.000 0.912 2270 Q CB 0.818 29.457 28.738 -0.166 0.000 1.212 2270 Q HN 0.340 nan 8.270 nan 0.000 0.452 2271 W N 1.958 123.208 121.300 -0.085 0.000 2.429 2271 W HA 0.315 4.983 4.660 0.014 0.000 0.314 2271 W C 0.008 176.505 176.519 -0.036 0.000 1.062 2271 W CA -0.468 56.834 57.345 -0.071 0.000 1.211 2271 W CB 1.596 31.003 29.460 -0.089 0.000 1.305 2271 W HN 0.244 nan 8.180 nan 0.000 0.476 2272 T N 4.772 119.414 114.554 0.147 0.000 2.758 2272 T HA 0.423 4.784 4.350 0.019 0.000 0.285 2272 T C -0.038 174.774 174.700 0.188 0.000 0.981 2272 T CA -0.673 61.480 62.100 0.088 0.000 0.965 2272 T CB 0.475 69.342 68.868 -0.001 0.000 0.927 2272 T HN 0.106 nan 8.240 nan 0.000 0.448 2273 L N 3.211 124.539 121.223 0.175 0.000 2.416 2273 L HA 0.321 4.672 4.340 0.019 0.000 0.272 2273 L C 0.249 177.354 176.870 0.391 0.000 1.161 2273 L CA -0.595 54.434 54.840 0.315 0.000 0.845 2273 L CB 0.270 42.551 42.059 0.370 0.000 1.119 2273 L HN 0.595 nan 8.230 nan 0.000 0.464 2274 F N 3.767 123.933 119.950 0.361 0.000 2.506 2274 F HA 0.219 4.758 4.527 0.018 0.000 0.371 2274 F C -0.207 175.884 175.800 0.485 0.000 1.078 2274 F CA 0.127 58.354 58.000 0.378 0.000 1.195 2274 F CB 0.138 39.395 39.000 0.428 0.000 1.099 2274 F HN 0.100 nan 8.300 nan 0.000 0.548 2275 F N 4.080 123.780 119.950 -0.417 0.000 2.483 2275 F HA 0.506 5.044 4.527 0.019 0.000 0.329 2275 F C -0.222 175.336 175.800 -0.403 0.000 1.064 2275 F CA -0.946 56.884 58.000 -0.284 0.000 0.986 2275 F CB 1.770 40.648 39.000 -0.203 0.000 1.218 2275 F HN 0.380 nan 8.300 nan 0.000 0.484 2276 Q N 1.906 121.635 119.800 -0.119 0.000 2.271 2276 Q HA 0.318 4.670 4.340 0.019 0.000 0.268 2276 Q C -0.897 175.043 176.000 -0.100 0.000 1.021 2276 Q CA -0.558 55.179 55.803 -0.111 0.000 0.802 2276 Q CB 1.057 29.738 28.738 -0.095 0.000 1.282 2276 Q HN 0.696 nan 8.270 nan 0.000 0.431 2277 N N 2.719 121.386 118.700 -0.055 0.000 2.727 2277 N HA -0.232 4.519 4.740 0.019 0.000 0.249 2277 N C 0.379 175.865 175.510 -0.041 0.000 1.048 2277 N CA 1.503 54.527 53.050 -0.043 0.000 0.714 2277 N CB -1.432 37.023 38.487 -0.055 0.000 0.959 2277 N HN 1.146 nan 8.380 nan 0.000 0.544 2278 G N -1.017 107.796 108.800 0.022 0.000 2.148 2278 G HA2 -0.367 3.604 3.960 0.019 0.000 0.254 2278 G HA3 -0.367 3.604 3.960 0.019 0.000 0.254 2278 G C -0.006 174.859 174.900 -0.059 0.000 0.981 2278 G CA 1.448 46.614 45.100 0.109 0.000 0.670 2278 G HN 0.980 nan 8.290 nan 0.000 0.528 2279 K N -1.351 118.758 120.400 -0.486 0.000 2.555 2279 K HA 0.696 5.028 4.320 0.019 0.000 0.279 2279 K C 0.054 175.849 176.600 -1.340 0.000 0.986 2279 K CA -0.571 55.020 56.287 -1.160 0.000 0.880 2279 K CB 1.328 33.516 32.500 -0.521 0.000 1.474 2279 K HN 0.516 nan 8.250 nan 0.000 0.433 2280 V N 1.907 121.026 119.914 -1.324 0.000 2.625 2280 V HA -0.054 4.078 4.120 0.019 0.000 0.305 2280 V C 0.464 176.405 176.094 -0.256 0.000 1.055 2280 V CA 0.106 62.091 62.300 -0.525 0.000 1.209 2280 V CB -0.134 31.593 31.823 -0.159 0.000 0.877 2280 V HN 0.725 nan 8.190 nan 0.000 0.489 2281 K N 4.180 124.536 120.400 -0.074 0.000 2.339 2281 K HA 0.346 4.677 4.320 0.019 0.000 0.286 2281 K C -0.799 175.722 176.600 -0.131 0.000 1.050 2281 K CA -0.485 55.714 56.287 -0.146 0.000 0.956 2281 K CB 0.953 33.352 32.500 -0.169 0.000 0.990 2281 K HN 0.560 nan 8.250 nan 0.000 0.475 2282 V N 6.583 126.384 119.914 -0.188 0.000 2.334 2282 V HA 0.224 4.355 4.120 0.019 0.000 0.267 2282 V C -0.461 175.494 176.094 -0.232 0.000 1.040 2282 V CA -0.620 61.619 62.300 -0.102 0.000 0.866 2282 V CB -0.091 31.695 31.823 -0.063 0.000 1.019 2282 V HN 0.568 nan 8.190 nan 0.000 0.468 2283 F N 3.096 122.842 119.950 -0.340 0.000 2.427 2283 F HA 0.387 4.926 4.527 0.020 0.000 0.352 2283 F C 0.908 176.448 175.800 -0.432 0.000 1.100 2283 F CA -0.419 57.258 58.000 -0.537 0.000 1.191 2283 F CB 0.760 39.016 39.000 -1.240 0.000 1.128 2283 F HN 0.371 nan 8.300 nan 0.000 0.533 2284 Q N 2.710 122.475 119.800 -0.058 0.000 2.294 2284 Q HA 0.323 4.675 4.340 0.019 0.000 0.257 2284 Q C 0.529 176.598 176.000 0.116 0.000 0.955 2284 Q CA -0.105 55.715 55.803 0.029 0.000 0.936 2284 Q CB 1.360 30.119 28.738 0.036 0.000 1.188 2284 Q HN 0.929 nan 8.270 nan 0.000 0.420 2285 G N 2.926 111.859 108.800 0.221 0.000 3.365 2285 G HA2 0.160 4.132 3.960 0.019 0.000 0.185 2285 G HA3 0.160 4.132 3.960 0.019 0.000 0.185 2285 G C 0.203 175.250 174.900 0.245 0.000 1.565 2285 G CA -0.373 44.949 45.100 0.370 0.000 0.984 2285 G HN 0.488 nan 8.290 nan 0.000 0.604 2286 N N 0.495 119.344 118.700 0.248 0.000 2.483 2286 N HA 0.212 4.963 4.740 0.019 0.000 0.269 2286 N C 0.409 175.917 175.510 -0.003 0.000 1.209 2286 N CA 0.082 53.187 53.050 0.090 0.000 0.969 2286 N CB 1.474 39.984 38.487 0.038 0.000 1.173 2286 N HN 0.642 nan 8.380 nan 0.000 0.475 2287 Q N -1.096 118.536 119.800 -0.280 0.000 2.140 2287 Q HA 0.173 4.525 4.340 0.019 0.000 0.227 2287 Q C -0.904 174.667 176.000 -0.715 0.000 0.798 2287 Q CA -0.286 55.323 55.803 -0.324 0.000 0.987 2287 Q CB 0.551 29.261 28.738 -0.047 0.000 1.161 2287 Q HN 0.601 nan 8.270 nan 0.000 0.480 2288 D N -1.098 118.727 120.400 -0.958 0.000 2.812 2288 D HA 0.191 4.843 4.640 0.019 0.000 0.318 2288 D C -0.090 175.709 176.300 -0.835 0.000 1.234 2288 D CA -0.743 52.780 54.000 -0.796 0.000 0.989 2288 D CB 0.632 41.336 40.800 -0.160 0.000 1.442 2288 D HN -0.191 nan 8.370 nan 0.000 0.537 2289 S N -1.986 113.218 115.700 -0.827 0.000 2.503 2289 S HA 0.218 4.699 4.470 0.019 0.000 0.215 2289 S C 0.610 174.897 174.600 -0.522 0.000 1.003 2289 S CA 0.056 57.852 58.200 -0.674 0.000 0.910 2289 S CB -0.290 62.430 63.200 -0.801 0.000 0.790 2289 S HN 0.435 nan 8.310 nan 0.000 0.514 2290 F N -0.014 119.925 119.950 -0.018 0.000 2.667 2290 F HA 0.381 4.920 4.527 0.019 0.000 0.288 2290 F C 0.878 176.683 175.800 0.007 0.000 1.086 2290 F CA -0.434 57.575 58.000 0.015 0.000 1.297 2290 F CB -0.991 38.027 39.000 0.031 0.000 1.059 2290 F HN -0.224 nan 8.300 nan 0.000 0.624 2291 T N 4.552 119.255 114.554 0.248 0.000 2.779 2291 T HA 0.283 4.644 4.350 0.019 0.000 0.296 2291 T C -2.550 172.192 174.700 0.070 0.000 0.938 2291 T CA -1.058 61.132 62.100 0.150 0.000 1.119 2291 T CB 0.826 69.767 68.868 0.121 0.000 0.891 2291 T HN -0.190 nan 8.240 nan 0.000 0.526 2292 P HA 0.380 nan 4.420 nan 0.000 0.278 2292 P C -1.009 176.321 177.300 0.050 0.000 1.238 2292 P CA -0.527 62.584 63.100 0.019 0.000 0.794 2292 P CB 0.689 32.382 31.700 -0.012 0.000 0.955 2293 V N 3.797 123.746 119.914 0.058 0.000 2.444 2293 V HA 0.241 4.372 4.120 0.019 0.000 0.294 2293 V C -0.023 176.133 176.094 0.104 0.000 1.022 2293 V CA -0.727 61.627 62.300 0.090 0.000 0.850 2293 V CB 2.096 33.989 31.823 0.118 0.000 0.992 2293 V HN 0.226 nan 8.190 nan 0.000 0.426 2294 V N 5.110 125.083 119.914 0.098 0.000 2.407 2294 V HA 0.442 4.573 4.120 0.019 0.000 0.278 2294 V C 0.068 176.243 176.094 0.135 0.000 1.037 2294 V CA -0.581 61.779 62.300 0.101 0.000 0.900 2294 V CB 1.433 33.302 31.823 0.077 0.000 0.983 2294 V HN 0.822 nan 8.190 nan 0.000 0.459 2295 N N 2.410 121.212 118.700 0.170 0.000 2.372 2295 N HA 0.416 5.167 4.740 0.019 0.000 0.291 2295 N C -0.523 175.097 175.510 0.182 0.000 1.024 2295 N CA -0.286 52.901 53.050 0.227 0.000 0.873 2295 N CB 2.141 40.856 38.487 0.379 0.000 1.206 2295 N HN 0.608 nan 8.380 nan 0.000 0.486 2296 S N 1.473 117.279 115.700 0.176 0.000 2.586 2296 S HA 0.436 4.918 4.470 0.019 0.000 0.274 2296 S C 0.315 175.010 174.600 0.159 0.000 1.281 2296 S CA -0.606 57.674 58.200 0.134 0.000 1.035 2296 S CB 0.915 64.180 63.200 0.109 0.000 0.962 2296 S HN 0.298 nan 8.310 nan 0.000 0.512 2297 L N 2.988 124.257 121.223 0.076 0.000 2.262 2297 L HA 0.458 4.810 4.340 0.019 0.000 0.288 2297 L C -0.402 176.595 176.870 0.213 0.000 1.035 2297 L CA -0.346 54.497 54.840 0.004 0.000 0.820 2297 L CB 0.808 42.746 42.059 -0.201 0.000 1.204 2297 L HN 0.545 nan 8.230 nan 0.000 0.424 2298 D N 5.799 126.445 120.400 0.411 0.000 2.542 2298 D HA 0.368 5.020 4.640 0.019 0.000 0.252 2298 D C -2.437 174.085 176.300 0.370 0.000 1.222 2298 D CA -1.297 52.892 54.000 0.316 0.000 0.895 2298 D CB 2.456 43.372 40.800 0.194 0.000 1.207 2298 D HN 0.163 nan 8.370 nan 0.000 0.558 2299 P HA 0.362 nan 4.420 nan 0.000 0.274 2299 P C -2.690 174.788 177.300 0.297 0.000 1.237 2299 P CA -1.266 61.960 63.100 0.211 0.000 0.793 2299 P CB -0.221 31.554 31.700 0.125 0.000 0.977 2300 P HA 0.120 nan 4.420 nan 0.000 0.267 2300 P C -0.247 177.164 177.300 0.186 0.000 1.200 2300 P CA 0.277 63.473 63.100 0.159 0.000 0.772 2300 P CB 0.335 32.087 31.700 0.087 0.000 0.855 2301 L N 2.798 124.125 121.223 0.172 0.000 2.305 2301 L HA 0.302 4.653 4.340 0.019 0.000 0.281 2301 L C 0.227 177.157 176.870 0.099 0.000 1.085 2301 L CA -0.480 54.466 54.840 0.176 0.000 0.813 2301 L CB 0.220 42.395 42.059 0.194 0.000 1.157 2301 L HN 0.175 nan 8.230 nan 0.000 0.436 2302 L N 3.539 124.812 121.223 0.084 0.000 2.262 2302 L HA 0.535 4.886 4.340 0.019 0.000 0.288 2302 L C -0.033 176.872 176.870 0.059 0.000 1.035 2302 L CA -0.007 54.862 54.840 0.047 0.000 0.820 2302 L CB 1.399 43.475 42.059 0.029 0.000 1.204 2302 L HN 0.571 nan 8.230 nan 0.000 0.424 2303 T N 1.356 115.954 114.554 0.072 0.000 2.885 2303 T HA 0.270 4.631 4.350 0.019 0.000 0.322 2303 T C 0.267 175.062 174.700 0.159 0.000 1.387 2303 T CA -0.493 61.674 62.100 0.112 0.000 1.041 2303 T CB 2.165 71.135 68.868 0.169 0.000 1.287 2303 T HN 0.716 nan 8.240 nan 0.000 0.491 2304 R N 1.424 121.983 120.500 0.099 0.000 2.105 2304 R HA 0.260 4.611 4.340 0.019 0.000 0.214 2304 R C -0.507 175.678 176.300 -0.191 0.000 1.091 2304 R CA 0.591 56.682 56.100 -0.014 0.000 1.007 2304 R CB 0.244 30.432 30.300 -0.186 0.000 0.912 2304 R HN 0.604 nan 8.270 nan 0.000 0.450 2305 Y N 0.161 120.437 120.300 -0.040 0.000 2.409 2305 Y HA 0.475 5.034 4.550 0.015 0.000 0.339 2305 Y C -0.786 175.146 175.900 0.053 0.000 1.033 2305 Y CA -1.132 56.918 58.100 -0.083 0.000 1.094 2305 Y CB 1.950 40.363 38.460 -0.078 0.000 1.210 2305 Y HN -0.051 nan 8.280 nan 0.000 0.456 2306 L N 3.804 125.104 121.223 0.129 0.000 2.408 2306 L HA 0.648 4.999 4.340 0.019 0.000 0.268 2306 L C -1.124 175.797 176.870 0.085 0.000 0.986 2306 L CA -0.798 54.142 54.840 0.166 0.000 0.820 2306 L CB 1.659 43.772 42.059 0.089 0.000 1.303 2306 L HN 0.638 nan 8.230 nan 0.000 0.411 2307 R N 5.037 125.579 120.500 0.069 0.000 2.621 2307 R HA 0.682 5.033 4.340 0.019 0.000 0.292 2307 R C -1.276 174.903 176.300 -0.202 0.000 0.969 2307 R CA -0.948 55.029 56.100 -0.206 0.000 0.887 2307 R CB 1.996 31.970 30.300 -0.544 0.000 1.180 2307 R HN 0.424 nan 8.270 nan 0.000 0.450 2308 I N 3.323 123.714 120.570 -0.298 0.000 2.377 2308 I HA 0.283 4.464 4.170 0.019 0.000 0.293 2308 I C 0.064 176.025 176.117 -0.259 0.000 0.987 2308 I CA -0.572 60.606 61.300 -0.204 0.000 1.185 2308 I CB 1.343 39.167 38.000 -0.292 0.000 1.341 2308 I HN 0.496 nan 8.210 nan 0.000 0.455 2309 H N 5.747 124.942 119.070 0.208 0.000 2.718 2309 H HA 0.312 4.879 4.556 0.019 0.000 0.295 2309 H C -2.403 173.117 175.328 0.319 0.000 1.051 2309 H CA -1.800 54.401 56.048 0.256 0.000 1.260 2309 H CB 1.418 31.323 29.762 0.237 0.000 1.403 2309 H HN 0.193 nan 8.280 nan 0.000 0.488 2310 P HA -0.011 nan 4.420 nan 0.000 0.267 2310 P C 0.689 178.259 177.300 0.449 0.000 1.209 2310 P CA 0.084 63.416 63.100 0.387 0.000 0.763 2310 P CB 1.052 32.890 31.700 0.231 0.000 0.816 2311 Q N 0.860 120.933 119.800 0.454 0.000 2.402 2311 Q HA 0.130 4.481 4.340 0.019 0.000 0.231 2311 Q C 0.544 176.720 176.000 0.295 0.000 0.888 2311 Q CA 0.841 56.865 55.803 0.368 0.000 0.938 2311 Q CB 0.352 29.237 28.738 0.246 0.000 1.086 2311 Q HN 0.591 nan 8.270 nan 0.000 0.543 2312 S N -0.801 115.078 115.700 0.298 0.000 2.556 2312 S HA 0.733 5.215 4.470 0.019 0.000 0.271 2312 S C -1.609 173.125 174.600 0.222 0.000 1.135 2312 S CA -0.917 57.273 58.200 -0.017 0.000 0.858 2312 S CB 1.556 64.674 63.200 -0.135 0.000 1.114 2312 S HN 0.300 nan 8.310 nan 0.000 0.468 2313 W N -0.472 120.801 121.300 -0.045 0.000 3.146 2313 W HA 0.735 5.409 4.660 0.022 0.000 0.319 2313 W C -2.403 173.974 176.519 -0.237 0.000 1.258 2313 W CA -1.209 56.055 57.345 -0.134 0.000 1.189 2313 W CB 0.604 29.977 29.460 -0.146 0.000 1.412 2313 W HN 0.499 nan 8.180 nan 0.000 0.567 2314 V N 3.603 123.358 119.914 -0.266 0.000 2.370 2314 V HA 0.231 4.363 4.120 0.019 0.000 0.279 2314 V C 0.962 176.974 176.094 -0.138 0.000 1.029 2314 V CA 0.846 62.923 62.300 -0.371 0.000 0.870 2314 V CB 0.587 31.934 31.823 -0.794 0.000 0.984 2314 V HN 1.012 nan 8.190 nan 0.000 0.451 2315 H N 2.723 121.734 119.070 -0.099 0.000 5.152 2315 H HA -0.240 4.328 4.556 0.020 0.000 0.059 2315 H C 0.461 175.792 175.328 0.004 0.000 0.543 2315 H CA 2.594 58.614 56.048 -0.048 0.000 1.018 2315 H CB -0.204 29.495 29.762 -0.104 0.000 0.579 2315 H HN 0.622 nan 8.280 nan 0.000 0.775 2316 Q N -0.223 119.448 119.800 -0.214 0.000 2.377 2316 Q HA 0.424 4.776 4.340 0.019 0.000 0.279 2316 Q C -0.307 175.417 176.000 -0.460 0.000 1.049 2316 Q CA -0.437 55.085 55.803 -0.469 0.000 0.825 2316 Q CB 2.135 30.486 28.738 -0.644 0.000 1.401 2316 Q HN 0.434 nan 8.270 nan 0.000 0.404 2317 I N 1.718 121.810 120.570 -0.796 0.000 2.581 2317 I HA 0.228 4.410 4.170 0.019 0.000 0.285 2317 I C 0.088 175.870 176.117 -0.558 0.000 1.129 2317 I CA 0.435 61.337 61.300 -0.664 0.000 1.397 2317 I CB 0.280 37.751 38.000 -0.883 0.000 1.399 2317 I HN 0.500 nan 8.210 nan 0.000 0.537 2318 A N 7.408 130.037 122.820 -0.319 0.000 2.427 2318 A HA 0.835 5.167 4.320 0.019 0.000 0.298 2318 A C -1.404 176.151 177.584 -0.049 0.000 1.036 2318 A CA -0.452 51.433 52.037 -0.255 0.000 0.701 2318 A CB 1.465 20.311 19.000 -0.256 0.000 1.250 2318 A HN 0.515 nan 8.150 nan 0.000 0.412 2319 L N 1.664 122.922 121.223 0.058 0.000 2.410 2319 L HA 0.697 5.048 4.340 0.019 0.000 0.270 2319 L C -0.337 176.613 176.870 0.134 0.000 0.983 2319 L CA -0.054 54.864 54.840 0.129 0.000 0.822 2319 L CB 1.986 44.192 42.059 0.246 0.000 1.285 2319 L HN 0.830 nan 8.230 nan 0.000 0.409 2320 R N 5.181 125.720 120.500 0.066 0.000 2.599 2320 R HA 0.862 5.213 4.340 0.019 0.000 0.295 2320 R C -0.837 175.452 176.300 -0.020 0.000 0.963 2320 R CA -0.667 55.456 56.100 0.038 0.000 0.883 2320 R CB 2.167 32.484 30.300 0.028 0.000 1.171 2320 R HN 0.748 nan 8.270 nan 0.000 0.450 2321 M N -0.532 119.049 119.600 -0.032 0.000 2.667 2321 M HA 0.674 5.165 4.480 0.019 0.000 0.286 2321 M C -1.239 175.037 176.300 -0.040 0.000 1.270 2321 M CA -1.002 54.261 55.300 -0.062 0.000 0.826 2321 M CB 2.594 35.133 32.600 -0.101 0.000 1.743 2321 M HN 0.313 nan 8.290 nan 0.000 0.460 2322 E N 0.503 120.682 120.200 -0.034 0.000 2.317 2322 E HA 0.702 5.063 4.350 0.019 0.000 0.270 2322 E C -2.087 174.518 176.600 0.008 0.000 0.885 2322 E CA -0.735 55.665 56.400 -0.001 0.000 0.760 2322 E CB 2.642 32.348 29.700 0.011 0.000 1.227 2322 E HN 0.633 nan 8.360 nan 0.000 0.434 2323 V N 4.150 124.090 119.914 0.042 0.000 2.483 2323 V HA 0.488 4.619 4.120 0.019 0.000 0.295 2323 V C -0.225 175.870 176.094 0.001 0.000 1.035 2323 V CA -0.762 61.568 62.300 0.050 0.000 0.896 2323 V CB 1.163 33.088 31.823 0.171 0.000 0.986 2323 V HN 0.591 nan 8.190 nan 0.000 0.447 2324 L N 4.119 125.333 121.223 -0.015 0.000 2.329 2324 L HA 0.970 5.322 4.340 0.019 0.000 0.279 2324 L C 0.725 177.558 176.870 -0.061 0.000 1.014 2324 L CA 0.097 54.920 54.840 -0.028 0.000 0.814 2324 L CB 1.596 43.653 42.059 -0.003 0.000 1.257 2324 L HN 0.930 nan 8.230 nan 0.000 0.424 2325 G N 0.998 109.753 108.800 -0.075 0.000 2.566 2325 G HA2 0.386 4.358 3.960 0.019 0.000 0.138 2325 G HA3 0.386 4.358 3.960 0.019 0.000 0.138 2325 G C -1.277 173.569 174.900 -0.090 0.000 1.133 2325 G CA 0.163 45.211 45.100 -0.086 0.000 1.037 2325 G HN 0.964 nan 8.290 nan 0.000 0.491 2326 c N -2.966 115.567 118.600 -0.111 0.000 3.253 2326 c HA 0.803 5.384 4.570 0.019 0.000 0.362 2326 c C 1.038 175.064 174.090 -0.106 0.000 1.487 2326 c CA 0.030 56.304 56.329 -0.091 0.000 1.179 2326 c CB 1.050 43.527 42.510 -0.055 0.000 1.660 2326 c HN 0.729 nan 8.230 nan 0.000 0.438 2327 E N 0.912 121.065 120.200 -0.078 0.000 2.110 2327 E HA 0.242 4.603 4.350 0.019 0.000 0.193 2327 E C 1.351 177.913 176.600 -0.063 0.000 0.988 2327 E CA 2.109 58.465 56.400 -0.073 0.000 0.804 2327 E CB -0.506 29.163 29.700 -0.051 0.000 0.745 2327 E HN 1.698 nan 8.360 nan 0.000 0.458 2328 A N 0.000 122.791 122.820 -0.049 0.000 2.254 2328 A HA 0.000 4.331 4.320 0.019 0.000 0.244 2328 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 2328 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2328 A HN 0.000 nan 8.150 nan 0.000 0.486