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 2g6z_1_A DATA FIRST_RESID 174 DATA SEQUENCE GSHMGPVEIL PFLYLGSAYH ASKcEFLANL HITALLNVSR RTSEAcMTHL DATA SEQUENCE HYKWIPVEDS HTADISSHFQ EAIDFIDCVR EKGGKVLVHS EAGISRSPTI DATA SEQUENCE CMAYLMKTKQ FRLKEAFDYI KQRRSMVSPN FGFMGQLLQY ESEILPS 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 174 G HA2 0.000 nan 3.960 nan 0.000 0.244 174 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 174 G C 0.000 175.015 174.900 0.192 0.000 0.946 174 G CA 0.000 45.218 45.100 0.197 0.000 0.502 175 S N -1.351 114.455 115.700 0.176 0.000 2.545 175 S HA 0.100 4.570 4.470 -0.000 0.000 0.232 175 S C 1.809 176.432 174.600 0.039 0.000 1.070 175 S CA 1.341 59.518 58.200 -0.037 0.000 0.923 175 S CB -0.225 62.803 63.200 -0.286 0.000 0.806 175 S HN 0.574 nan 8.310 nan 0.000 0.506 176 H N 0.527 119.682 119.070 0.141 0.000 2.547 176 H HA 0.389 4.945 4.556 -0.000 0.000 0.266 176 H C 0.725 176.207 175.328 0.257 0.000 0.988 176 H CA -0.012 56.139 56.048 0.172 0.000 1.147 176 H CB -0.539 29.281 29.762 0.097 0.000 1.365 176 H HN 0.359 nan 8.280 nan 0.000 0.589 177 M N 0.789 120.656 119.600 0.444 0.000 2.163 177 M HA 0.397 4.877 4.480 -0.000 0.000 0.305 177 M C 0.537 177.101 176.300 0.440 0.000 1.166 177 M CA 0.158 55.696 55.300 0.397 0.000 1.132 177 M CB 0.878 33.639 32.600 0.267 0.000 1.413 177 M HN 0.394 nan 8.290 nan 0.000 0.478 178 G N 1.220 110.097 108.800 0.129 0.000 3.135 178 G HA2 0.636 4.595 3.960 -0.000 0.000 0.278 178 G HA3 0.636 4.595 3.960 -0.000 0.000 0.278 178 G C -3.080 171.144 174.900 -1.127 0.000 1.302 178 G CA -1.171 43.491 45.100 -0.730 0.000 0.880 178 G HN 0.432 nan 8.290 nan 0.000 0.574 179 P HA 0.190 nan 4.420 nan 0.000 0.264 179 P C -0.307 176.860 177.300 -0.221 0.000 1.179 179 P CA -0.053 62.725 63.100 -0.537 0.000 0.763 179 P CB 0.710 32.216 31.700 -0.323 0.000 0.806 180 V N 2.322 122.168 119.914 -0.113 0.000 2.612 180 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 180 V C 0.512 176.446 176.094 -0.267 0.000 1.046 180 V CA -0.640 61.591 62.300 -0.115 0.000 0.946 180 V CB 1.444 33.194 31.823 -0.121 0.000 1.003 180 V HN 0.515 nan 8.190 nan 0.000 0.459 181 E N 2.197 122.119 120.200 -0.464 0.000 2.289 181 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 181 E C -0.218 176.062 176.600 -0.535 0.000 1.032 181 E CA -0.505 55.308 56.400 -0.979 0.000 0.854 181 E CB 1.031 30.232 29.700 -0.832 0.000 1.046 181 E HN 0.513 nan 8.360 nan 0.000 0.409 182 I N 4.001 124.270 120.570 -0.501 0.000 3.194 182 I HA 0.175 4.345 4.170 -0.000 0.000 0.271 182 I C 0.736 176.759 176.117 -0.157 0.000 1.150 182 I CA 0.535 61.707 61.300 -0.213 0.000 1.440 182 I CB -0.306 37.605 38.000 -0.148 0.000 1.276 182 I HN 0.536 nan 8.210 nan 0.000 0.457 183 L N -0.340 120.647 121.223 -0.394 0.000 2.359 183 L HA 0.310 4.650 4.340 -0.000 0.000 0.256 183 L C -1.853 174.733 176.870 -0.474 0.000 1.026 183 L CA -1.464 53.114 54.840 -0.436 0.000 0.828 183 L CB 2.150 43.766 42.059 -0.737 0.000 1.406 183 L HN -0.267 nan 8.230 nan 0.000 0.413 184 P HA -0.162 nan 4.420 nan 0.000 0.218 184 P C 0.839 178.188 177.300 0.082 0.000 1.148 184 P CA 1.501 64.585 63.100 -0.027 0.000 0.822 184 P CB 0.071 31.836 31.700 0.109 0.000 0.784 185 F N -3.173 116.822 119.950 0.075 0.000 2.695 185 F HA 0.430 4.956 4.527 -0.000 0.000 0.303 185 F C 0.346 176.194 175.800 0.081 0.000 1.091 185 F CA -0.776 57.273 58.000 0.082 0.000 1.300 185 F CB -0.413 38.593 39.000 0.010 0.000 1.071 185 F HN -0.261 nan 8.300 nan 0.000 0.578 186 L N 1.311 122.257 121.223 -0.461 0.000 2.372 186 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 186 L C -1.860 174.874 176.870 -0.228 0.000 0.989 186 L CA -1.094 53.565 54.840 -0.301 0.000 0.841 186 L CB 0.754 42.464 42.059 -0.581 0.000 1.225 186 L HN 0.052 nan 8.230 nan 0.000 0.414 187 Y N 4.521 124.737 120.300 -0.140 0.000 2.420 187 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 187 Y C -0.414 175.442 175.900 -0.073 0.000 1.094 187 Y CA -0.737 57.297 58.100 -0.111 0.000 1.126 187 Y CB 2.026 40.421 38.460 -0.108 0.000 1.217 187 Y HN 0.564 nan 8.280 nan 0.000 0.462 188 L N 1.749 122.988 121.223 0.027 0.000 2.346 188 L HA 0.994 5.334 4.340 -0.000 0.000 0.274 188 L C -0.239 176.678 176.870 0.079 0.000 1.007 188 L CA -0.055 54.810 54.840 0.042 0.000 0.818 188 L CB 1.706 43.763 42.059 -0.004 0.000 1.284 188 L HN 0.727 nan 8.230 nan 0.000 0.424 189 G N 1.414 110.309 108.800 0.159 0.000 2.488 189 G HA2 0.513 4.473 3.960 -0.000 0.000 0.301 189 G HA3 0.513 4.473 3.960 -0.000 0.000 0.301 189 G C -1.596 173.491 174.900 0.310 0.000 1.339 189 G CA -0.042 45.238 45.100 0.301 0.000 0.803 189 G HN 0.901 nan 8.290 nan 0.000 0.482 190 S N -0.975 114.907 115.700 0.304 0.000 2.758 190 S HA 0.696 5.166 4.470 -0.000 0.000 0.292 190 S C 1.725 176.384 174.600 0.099 0.000 1.131 190 S CA 0.600 58.868 58.200 0.114 0.000 0.997 190 S CB 1.471 64.636 63.200 -0.058 0.000 1.111 190 S HN 1.930 nan 8.310 nan 0.000 0.552 191 A N 0.141 123.037 122.820 0.126 0.000 1.940 191 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 191 A C 1.942 179.528 177.584 0.003 0.000 1.176 191 A CA 1.817 53.921 52.037 0.112 0.000 0.631 191 A CB -1.500 17.581 19.000 0.135 0.000 0.814 191 A HN 0.996 nan 8.150 nan 0.000 0.446 192 Y N 0.460 120.690 120.300 -0.117 0.000 2.128 192 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 192 Y C 2.277 178.121 175.900 -0.094 0.000 1.154 192 Y CA 2.285 60.306 58.100 -0.130 0.000 1.149 192 Y CB -0.786 37.559 38.460 -0.191 0.000 0.976 192 Y HN 0.586 nan 8.280 nan 0.000 0.505 193 H N -0.940 118.047 119.070 -0.139 0.000 2.387 193 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 193 H C 2.223 177.359 175.328 -0.320 0.000 1.090 193 H CA 0.684 56.570 56.048 -0.270 0.000 1.332 193 H CB -0.123 29.545 29.762 -0.157 0.000 1.386 193 H HN 0.456 nan 8.280 nan 0.000 0.516 194 A N 0.588 123.279 122.820 -0.215 0.000 2.121 194 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 194 A C 2.246 179.690 177.584 -0.233 0.000 1.154 194 A CA 1.315 53.151 52.037 -0.337 0.000 0.679 194 A CB -0.322 18.223 19.000 -0.759 0.000 0.795 194 A HN 0.494 nan 8.150 nan 0.000 0.458 195 S N -0.899 114.663 115.700 -0.230 0.000 2.575 195 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 195 S C 0.560 175.049 174.600 -0.186 0.000 0.966 195 S CA -0.184 57.905 58.200 -0.185 0.000 0.911 195 S CB -0.152 62.953 63.200 -0.158 0.000 0.780 195 S HN 0.461 nan 8.310 nan 0.000 0.514 196 K N 1.585 121.857 120.400 -0.212 0.000 2.265 196 K HA 0.331 4.651 4.320 -0.000 0.000 0.242 196 K C 0.419 177.012 176.600 -0.013 0.000 1.137 196 K CA -0.365 55.857 56.287 -0.109 0.000 1.082 196 K CB -0.213 32.248 32.500 -0.065 0.000 1.731 196 K HN 0.287 nan 8.250 nan 0.000 0.392 197 c N 0.790 119.376 118.600 -0.024 0.000 2.398 197 c HA -0.150 4.420 4.570 -0.000 0.000 0.276 197 c C 2.306 176.417 174.090 0.035 0.000 1.222 197 c CA 0.651 56.978 56.329 -0.002 0.000 1.746 197 c CB -0.313 42.190 42.510 -0.012 0.000 2.039 197 c HN 0.732 nan 8.230 nan 0.000 0.470 198 E N -0.498 119.727 120.200 0.040 0.000 2.153 198 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 198 E C 1.875 178.537 176.600 0.104 0.000 0.988 198 E CA 1.097 57.522 56.400 0.043 0.000 0.811 198 E CB -0.315 29.391 29.700 0.009 0.000 0.746 198 E HN 0.824 nan 8.360 nan 0.000 0.466 199 F N 0.805 120.728 119.950 -0.046 0.000 2.146 199 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 199 F C 2.165 177.923 175.800 -0.069 0.000 1.096 199 F CA 0.436 58.405 58.000 -0.051 0.000 1.275 199 F CB 0.159 39.126 39.000 -0.056 0.000 1.008 199 F HN -0.029 nan 8.300 nan 0.000 0.480 200 L N -0.183 121.122 121.223 0.136 0.000 2.083 200 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 200 L C 2.808 179.703 176.870 0.041 0.000 1.083 200 L CA 1.025 55.866 54.840 0.001 0.000 0.752 200 L CB -1.093 40.943 42.059 -0.038 0.000 0.899 200 L HN 0.157 nan 8.230 nan 0.000 0.433 201 A N 0.555 123.416 122.820 0.067 0.000 1.933 201 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 201 A C 1.986 179.658 177.584 0.147 0.000 1.175 201 A CA 2.134 54.212 52.037 0.069 0.000 0.628 201 A CB -0.822 18.199 19.000 0.035 0.000 0.814 201 A HN 0.528 nan 8.150 nan 0.000 0.444 202 N N -0.345 118.439 118.700 0.139 0.000 2.223 202 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 202 N C 1.332 176.903 175.510 0.102 0.000 1.016 202 N CA 1.117 54.247 53.050 0.134 0.000 0.863 202 N CB -0.217 38.311 38.487 0.067 0.000 0.983 202 N HN 0.434 nan 8.380 nan 0.000 0.429 203 L N -0.393 120.870 121.223 0.066 0.000 2.554 203 L HA 0.064 4.404 4.340 -0.000 0.000 0.226 203 L C -0.232 176.588 176.870 -0.082 0.000 1.137 203 L CA 0.209 54.979 54.840 -0.115 0.000 0.863 203 L CB -0.225 41.651 42.059 -0.306 0.000 0.985 203 L HN 0.293 nan 8.230 nan 0.000 0.451 204 H N -1.134 117.888 119.070 -0.080 0.000 2.933 204 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 204 H C -0.059 175.225 175.328 -0.074 0.000 1.280 204 H CA -0.103 55.913 56.048 -0.054 0.000 1.155 204 H CB -1.990 27.757 29.762 -0.025 0.000 1.379 204 H HN -0.001 nan 8.280 nan 0.000 0.419 205 I N 1.610 122.183 120.570 0.004 0.000 2.517 205 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 205 I C 1.894 178.032 176.117 0.036 0.000 1.106 205 I CA 1.235 62.516 61.300 -0.032 0.000 1.402 205 I CB 0.778 38.727 38.000 -0.085 0.000 1.399 205 I HN 0.464 nan 8.210 nan 0.000 0.535 206 T N 2.201 116.798 114.554 0.072 0.000 3.014 206 T HA 0.496 4.846 4.350 -0.000 0.000 0.250 206 T C 0.539 175.351 174.700 0.187 0.000 1.060 206 T CA 0.019 62.191 62.100 0.119 0.000 1.040 206 T CB 0.528 69.480 68.868 0.140 0.000 0.971 206 T HN 0.627 nan 8.240 nan 0.000 0.497 207 A N 0.707 123.634 122.820 0.178 0.000 2.587 207 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 207 A C -1.719 176.030 177.584 0.275 0.000 1.087 207 A CA -0.963 51.236 52.037 0.271 0.000 0.692 207 A CB 1.267 20.415 19.000 0.246 0.000 1.291 207 A HN 0.345 nan 8.150 nan 0.000 0.407 208 L N 1.159 122.593 121.223 0.351 0.000 2.385 208 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 208 L C -1.283 175.675 176.870 0.146 0.000 0.990 208 L CA -0.817 54.201 54.840 0.297 0.000 0.821 208 L CB 2.004 44.279 42.059 0.359 0.000 1.279 208 L HN 0.617 nan 8.230 nan 0.000 0.412 209 L N 3.690 124.968 121.223 0.092 0.000 2.353 209 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 209 L C -0.624 176.064 176.870 -0.304 0.000 1.003 209 L CA -0.189 54.540 54.840 -0.185 0.000 0.862 209 L CB 1.013 43.052 42.059 -0.034 0.000 1.221 209 L HN 0.484 nan 8.230 nan 0.000 0.430 210 N N 3.633 122.067 118.700 -0.443 0.000 2.414 210 N HA 0.258 4.997 4.740 -0.000 0.000 0.256 210 N C 0.033 175.445 175.510 -0.164 0.000 1.029 210 N CA -0.285 52.461 53.050 -0.507 0.000 0.948 210 N CB 1.395 39.732 38.487 -0.249 0.000 1.102 210 N HN 0.408 nan 8.380 nan 0.000 0.496 211 V N 1.538 121.328 119.914 -0.206 0.000 3.444 211 V HA 0.188 4.308 4.120 -0.000 0.000 0.308 211 V C 0.803 176.913 176.094 0.028 0.000 1.371 211 V CA 0.075 62.331 62.300 -0.072 0.000 1.141 211 V CB -0.734 31.039 31.823 -0.083 0.000 1.037 211 V HN 0.533 nan 8.190 nan 0.000 0.433 212 S N 0.340 116.104 115.700 0.107 0.000 2.607 212 S HA 0.386 4.856 4.470 -0.000 0.000 0.272 212 S C 1.164 175.945 174.600 0.302 0.000 1.166 212 S CA -0.443 57.859 58.200 0.172 0.000 1.021 212 S CB 0.822 64.119 63.200 0.163 0.000 1.113 212 S HN 0.380 nan 8.310 nan 0.000 0.531 213 R N -0.282 120.382 120.500 0.274 0.000 2.397 213 R HA 0.252 4.592 4.340 -0.000 0.000 0.241 213 R C -0.136 176.460 176.300 0.492 0.000 0.914 213 R CA 0.183 56.472 56.100 0.316 0.000 1.071 213 R CB 0.401 30.791 30.300 0.150 0.000 1.116 213 R HN 0.316 nan 8.270 nan 0.000 0.524 214 R N 0.401 121.112 120.500 0.351 0.000 2.562 214 R HA 0.344 4.684 4.340 -0.000 0.000 0.298 214 R C -0.679 175.576 176.300 -0.075 0.000 0.961 214 R CA -0.447 55.755 56.100 0.169 0.000 0.881 214 R CB 2.199 32.555 30.300 0.093 0.000 1.159 214 R HN -0.163 nan 8.270 nan 0.000 0.450 215 T N 0.550 114.890 114.554 -0.357 0.000 2.928 215 T HA 0.259 4.609 4.350 -0.000 0.000 0.284 215 T C -0.225 174.323 174.700 -0.253 0.000 1.008 215 T CA -0.298 61.473 62.100 -0.547 0.000 1.057 215 T CB 1.433 69.788 68.868 -0.855 0.000 1.018 215 T HN 0.396 nan 8.240 nan 0.000 0.493 216 S N 0.854 116.435 115.700 -0.199 0.000 2.789 216 S HA 0.205 4.675 4.470 -0.000 0.000 0.286 216 S C 0.751 175.250 174.600 -0.168 0.000 1.153 216 S CA -0.663 57.457 58.200 -0.132 0.000 1.084 216 S CB 1.016 64.179 63.200 -0.062 0.000 1.036 216 S HN 0.855 nan 8.310 nan 0.000 0.484 217 E N 3.452 123.547 120.200 -0.174 0.000 2.448 217 E HA -0.084 4.266 4.350 -0.000 0.000 0.203 217 E C 0.721 177.236 176.600 -0.142 0.000 1.046 217 E CA 0.534 56.825 56.400 -0.182 0.000 0.871 217 E CB 0.006 29.622 29.700 -0.140 0.000 0.790 217 E HN 0.743 nan 8.360 nan 0.000 0.545 218 A N -0.023 122.729 122.820 -0.113 0.000 2.548 218 A HA 0.029 4.349 4.320 -0.000 0.000 0.247 218 A C 1.056 178.587 177.584 -0.088 0.000 1.067 218 A CA 0.300 52.284 52.037 -0.089 0.000 0.757 218 A CB -0.420 18.531 19.000 -0.082 0.000 0.996 218 A HN 0.572 nan 8.150 nan 0.000 0.504 219 c N 1.276 119.835 118.600 -0.068 0.000 4.185 219 c HA -0.208 4.362 4.570 -0.000 0.000 0.297 219 c C 1.657 175.719 174.090 -0.047 0.000 1.463 219 c CA 1.130 57.431 56.329 -0.047 0.000 2.032 219 c CB -2.939 39.544 42.510 -0.045 0.000 1.282 219 c HN 0.864 nan 8.230 nan 0.000 0.770 220 M N 0.218 119.762 119.600 -0.092 0.000 2.514 220 M HA -0.030 4.450 4.480 -0.000 0.000 0.258 220 M C 1.538 177.774 176.300 -0.107 0.000 1.119 220 M CA 1.124 56.344 55.300 -0.134 0.000 1.111 220 M CB -0.032 32.395 32.600 -0.288 0.000 1.390 220 M HN 0.784 nan 8.290 nan 0.000 0.475 221 T N -1.758 112.747 114.554 -0.081 0.000 2.930 221 T HA 0.013 4.363 4.350 -0.000 0.000 0.306 221 T C 0.442 175.126 174.700 -0.026 0.000 1.045 221 T CA -0.105 61.927 62.100 -0.112 0.000 1.134 221 T CB 0.285 69.124 68.868 -0.048 0.000 0.961 221 T HN 0.473 nan 8.240 nan 0.000 0.545 222 H N 0.212 119.242 119.070 -0.066 0.000 2.791 222 H HA -0.131 4.425 4.556 -0.000 0.000 0.302 222 H C -0.530 174.746 175.328 -0.087 0.000 1.198 222 H CA 0.632 56.633 56.048 -0.078 0.000 1.145 222 H CB -1.815 27.910 29.762 -0.062 0.000 1.385 222 H HN 0.586 nan 8.280 nan 0.000 0.409 223 L N 0.896 122.101 121.223 -0.030 0.000 2.431 223 L HA 0.301 4.641 4.340 -0.000 0.000 0.266 223 L C 0.617 177.511 176.870 0.040 0.000 0.978 223 L CA -0.778 54.070 54.840 0.014 0.000 0.822 223 L CB 2.130 44.246 42.059 0.095 0.000 1.310 223 L HN 0.122 nan 8.230 nan 0.000 0.409 224 H N 2.785 121.959 119.070 0.174 0.000 3.091 224 H HA 0.050 4.606 4.556 -0.000 0.000 0.289 224 H C -1.208 174.371 175.328 0.420 0.000 0.995 224 H CA 0.636 56.836 56.048 0.252 0.000 1.461 224 H CB 0.440 30.298 29.762 0.161 0.000 1.510 224 H HN 0.383 nan 8.280 nan 0.000 0.546 225 Y N 3.043 123.537 120.300 0.323 0.000 2.446 225 Y HA 0.343 4.893 4.550 -0.000 0.000 0.345 225 Y C -0.793 175.146 175.900 0.065 0.000 0.984 225 Y CA -1.074 57.144 58.100 0.197 0.000 1.058 225 Y CB 1.497 40.006 38.460 0.081 0.000 1.220 225 Y HN 0.514 nan 8.280 nan 0.000 0.455 226 K N 4.993 124.991 120.400 -0.671 0.000 2.535 226 K HA 0.352 4.672 4.320 -0.000 0.000 0.250 226 K C -2.537 173.640 176.600 -0.704 0.000 0.948 226 K CA -0.440 55.422 56.287 -0.709 0.000 0.796 226 K CB 0.932 32.585 32.500 -1.411 0.000 1.216 226 K HN 0.615 nan 8.250 nan 0.000 0.432 227 W N 7.520 128.484 121.300 -0.560 0.000 2.411 227 W HA 0.533 5.193 4.660 -0.000 0.000 0.317 227 W C -1.464 174.878 176.519 -0.295 0.000 1.030 227 W CA -1.385 55.716 57.345 -0.408 0.000 1.239 227 W CB 0.700 30.098 29.460 -0.103 0.000 1.304 227 W HN 0.505 nan 8.180 nan 0.000 0.437 228 I N 9.941 130.338 120.570 -0.290 0.000 2.555 228 I HA 0.196 4.365 4.170 -0.000 0.000 0.275 228 I C -1.843 173.992 176.117 -0.471 0.000 1.082 228 I CA -1.960 59.064 61.300 -0.461 0.000 1.167 228 I CB 1.208 38.982 38.000 -0.376 0.000 1.312 228 I HN 0.118 nan 8.210 nan 0.000 0.493 229 P HA 0.125 nan 4.420 nan 0.000 0.271 229 P C -0.637 176.512 177.300 -0.252 0.000 1.226 229 P CA 0.138 62.952 63.100 -0.476 0.000 0.765 229 P CB 1.632 32.894 31.700 -0.729 0.000 0.835 230 V N 3.769 123.629 119.914 -0.089 0.000 2.777 230 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 230 V C 0.381 176.522 176.094 0.078 0.000 1.112 230 V CA -0.821 61.482 62.300 0.004 0.000 0.917 230 V CB 2.042 33.882 31.823 0.028 0.000 1.018 230 V HN 0.632 nan 8.190 nan 0.000 0.426 231 E N 2.131 122.381 120.200 0.084 0.000 2.349 231 E HA 0.305 4.655 4.350 -0.000 0.000 0.262 231 E C -0.696 175.982 176.600 0.131 0.000 1.088 231 E CA -0.605 55.843 56.400 0.080 0.000 0.899 231 E CB 1.368 31.085 29.700 0.027 0.000 1.044 231 E HN 0.586 nan 8.360 nan 0.000 0.420 232 D N 1.805 122.248 120.400 0.072 0.000 2.558 232 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 232 D C -1.379 174.803 176.300 -0.196 0.000 1.143 232 D CA 0.085 54.083 54.000 -0.004 0.000 1.010 232 D CB -0.081 40.738 40.800 0.032 0.000 1.068 232 D HN 0.405 nan 8.370 nan 0.000 0.511 233 S N 1.866 117.361 115.700 -0.343 0.000 2.556 233 S HA 0.175 4.645 4.470 -0.000 0.000 0.271 233 S C 1.096 175.345 174.600 -0.586 0.000 1.135 233 S CA -0.793 57.175 58.200 -0.387 0.000 0.858 233 S CB 0.827 63.862 63.200 -0.276 0.000 1.114 233 S HN 0.476 nan 8.310 nan 0.000 0.468 234 H N 2.012 120.747 119.070 -0.558 0.000 2.491 234 H HA -0.022 4.534 4.556 -0.000 0.000 0.290 234 H C 1.584 176.754 175.328 -0.264 0.000 1.050 234 H CA 1.807 57.493 56.048 -0.604 0.000 1.309 234 H CB -1.174 28.006 29.762 -0.970 0.000 1.392 234 H HN 0.667 nan 8.280 nan 0.000 0.554 235 T N -1.676 112.403 114.554 -0.790 0.000 3.085 235 T HA 0.364 4.714 4.350 -0.000 0.000 0.263 235 T C 1.065 175.660 174.700 -0.176 0.000 1.127 235 T CA 0.166 62.010 62.100 -0.425 0.000 1.103 235 T CB -0.322 68.297 68.868 -0.416 0.000 0.921 235 T HN 0.541 nan 8.240 nan 0.000 0.510 236 A N 1.798 124.556 122.820 -0.104 0.000 2.363 236 A HA 0.458 4.778 4.320 -0.000 0.000 0.270 236 A C -0.013 177.659 177.584 0.146 0.000 1.121 236 A CA -0.630 51.445 52.037 0.062 0.000 0.800 236 A CB 0.273 19.377 19.000 0.174 0.000 1.052 236 A HN 0.341 nan 8.150 nan 0.000 0.493 237 D N 2.564 122.978 120.400 0.024 0.000 2.380 237 D HA 0.213 4.853 4.640 -0.000 0.000 0.230 237 D C 0.314 176.515 176.300 -0.166 0.000 1.154 237 D CA -0.052 53.896 54.000 -0.087 0.000 0.859 237 D CB 0.683 41.388 40.800 -0.158 0.000 1.045 237 D HN 0.439 nan 8.370 nan 0.000 0.495 238 I N 2.684 123.083 120.570 -0.285 0.000 3.790 238 I HA -0.109 4.061 4.170 -0.000 0.000 0.305 238 I C 1.862 177.575 176.117 -0.674 0.000 1.253 238 I CA 0.212 61.275 61.300 -0.395 0.000 1.355 238 I CB 0.203 37.741 38.000 -0.770 0.000 1.137 238 I HN 0.361 nan 8.210 nan 0.000 0.435 239 S N 0.561 115.652 115.700 -1.016 0.000 2.399 239 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 239 S C 1.864 175.758 174.600 -1.177 0.000 1.022 239 S CA 1.339 58.405 58.200 -1.890 0.000 0.983 239 S CB -0.862 61.642 63.200 -1.160 0.000 0.803 239 S HN 0.569 nan 8.310 nan 0.000 0.480 240 S N 0.315 115.584 115.700 -0.720 0.000 2.607 240 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 240 S C 0.840 175.174 174.600 -0.443 0.000 0.969 240 S CA 0.295 58.185 58.200 -0.517 0.000 0.927 240 S CB -0.746 62.180 63.200 -0.456 0.000 0.772 240 S HN 0.823 nan 8.310 nan 0.000 0.533 241 H N -0.861 118.074 119.070 -0.225 0.000 2.652 241 H HA 0.368 4.924 4.556 -0.000 0.000 0.274 241 H C 0.748 176.118 175.328 0.069 0.000 1.021 241 H CA -0.422 55.577 56.048 -0.082 0.000 1.187 241 H CB 0.146 29.849 29.762 -0.099 0.000 1.505 241 H HN 0.232 nan 8.280 nan 0.000 0.530 242 F N 1.453 121.334 119.950 -0.115 0.000 2.069 242 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 242 F C 2.561 178.340 175.800 -0.035 0.000 1.113 242 F CA 1.435 59.339 58.000 -0.159 0.000 1.214 242 F CB -0.765 37.973 39.000 -0.437 0.000 0.978 242 F HN 0.222 nan 8.300 nan 0.000 0.474 243 Q N 0.494 120.415 119.800 0.203 0.000 2.096 243 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 243 Q C 2.208 178.294 176.000 0.142 0.000 0.982 243 Q CA 1.996 57.896 55.803 0.162 0.000 0.850 243 Q CB -0.508 28.307 28.738 0.128 0.000 0.901 243 Q HN 0.531 nan 8.270 nan 0.000 0.422 244 E N -1.076 119.200 120.200 0.127 0.000 2.058 244 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 244 E C 1.718 178.393 176.600 0.125 0.000 0.997 244 E CA 1.162 57.626 56.400 0.106 0.000 0.801 244 E CB -0.227 29.514 29.700 0.068 0.000 0.746 244 E HN 0.436 nan 8.360 nan 0.000 0.450 245 A N 0.826 123.716 122.820 0.118 0.000 1.902 245 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 245 A C 2.155 179.854 177.584 0.190 0.000 1.181 245 A CA 1.301 53.407 52.037 0.116 0.000 0.623 245 A CB -0.557 18.484 19.000 0.067 0.000 0.818 245 A HN 0.325 nan 8.150 nan 0.000 0.443 246 I N -0.084 120.608 120.570 0.203 0.000 2.202 246 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 246 I C 1.811 178.080 176.117 0.255 0.000 1.091 246 I CA 1.416 62.895 61.300 0.298 0.000 1.368 246 I CB -0.405 37.751 38.000 0.261 0.000 1.058 246 I HN 0.246 nan 8.210 nan 0.000 0.410 247 D N 0.514 121.028 120.400 0.190 0.000 2.149 247 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 247 D C 1.935 178.316 176.300 0.135 0.000 0.990 247 D CA 1.309 55.394 54.000 0.141 0.000 0.839 247 D CB -0.335 40.535 40.800 0.117 0.000 0.948 247 D HN 0.243 nan 8.370 nan 0.000 0.460 248 F N 1.408 121.375 119.950 0.028 0.000 2.102 248 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 248 F C 2.233 178.024 175.800 -0.015 0.000 1.105 248 F CA 1.063 59.062 58.000 -0.001 0.000 1.239 248 F CB -0.298 38.696 39.000 -0.009 0.000 0.991 248 F HN -0.142 nan 8.300 nan 0.000 0.474 249 I N -0.003 120.607 120.570 0.068 0.000 2.286 249 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 249 I C 1.880 177.933 176.117 -0.107 0.000 1.115 249 I CA 1.448 62.700 61.300 -0.079 0.000 1.392 249 I CB -0.587 37.282 38.000 -0.218 0.000 1.065 249 I HN 0.079 nan 8.210 nan 0.000 0.418 250 D N -0.012 120.390 120.400 0.003 0.000 2.219 250 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 250 D C 2.159 178.360 176.300 -0.164 0.000 0.970 250 D CA 0.873 54.844 54.000 -0.048 0.000 0.851 250 D CB -0.284 40.539 40.800 0.038 0.000 0.943 250 D HN 0.381 nan 8.370 nan 0.000 0.488 251 C N 0.075 119.255 119.300 -0.200 0.000 2.453 251 C HA -0.084 4.375 4.460 -0.000 0.000 0.277 251 C C 2.796 177.593 174.990 -0.322 0.000 1.262 251 C CA 0.432 59.297 59.018 -0.255 0.000 1.718 251 C CB -0.855 26.704 27.740 -0.302 0.000 2.031 251 C HN 0.102 nan 8.230 nan 0.000 0.480 252 V N 1.333 121.008 119.914 -0.398 0.000 2.343 252 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 252 V C 2.757 178.718 176.094 -0.223 0.000 1.051 252 V CA 2.286 64.391 62.300 -0.325 0.000 1.036 252 V CB -0.940 30.714 31.823 -0.283 0.000 0.654 252 V HN 0.540 nan 8.190 nan 0.000 0.451 253 R N 0.181 120.504 120.500 -0.295 0.000 2.080 253 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 253 R C 2.356 178.470 176.300 -0.310 0.000 1.137 253 R CA 2.281 58.085 56.100 -0.494 0.000 0.943 253 R CB -0.282 29.471 30.300 -0.912 0.000 0.846 253 R HN 0.649 nan 8.270 nan 0.000 0.431 254 E N 0.297 120.349 120.200 -0.247 0.000 2.085 254 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 254 E C 1.649 178.172 176.600 -0.130 0.000 0.994 254 E CA 1.247 57.547 56.400 -0.167 0.000 0.801 254 E CB -0.032 29.586 29.700 -0.137 0.000 0.743 254 E HN 0.326 nan 8.360 nan 0.000 0.453 255 K N 0.041 120.355 120.400 -0.144 0.000 2.551 255 K HA 0.024 4.343 4.320 -0.000 0.000 0.192 255 K C 0.786 177.347 176.600 -0.065 0.000 1.027 255 K CA 0.490 56.715 56.287 -0.105 0.000 1.059 255 K CB 0.204 32.617 32.500 -0.145 0.000 0.831 255 K HN 0.264 nan 8.250 nan 0.000 0.508 256 G N 1.491 110.250 108.800 -0.069 0.000 2.283 256 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 256 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 256 G C 0.354 175.270 174.900 0.026 0.000 1.029 256 G CA 0.288 45.377 45.100 -0.018 0.000 0.840 256 G HN 0.529 nan 8.290 nan 0.000 0.505 257 G N -1.123 107.686 108.800 0.016 0.000 2.990 257 G HA2 0.760 4.720 3.960 -0.000 0.000 0.208 257 G HA3 0.760 4.720 3.960 -0.000 0.000 0.208 257 G C -0.425 174.542 174.900 0.112 0.000 1.334 257 G CA -0.739 44.396 45.100 0.058 0.000 1.024 257 G HN 0.448 nan 8.290 nan 0.000 0.574 258 K N -0.383 120.080 120.400 0.105 0.000 2.535 258 K HA 0.508 4.828 4.320 -0.000 0.000 0.250 258 K C -1.327 175.334 176.600 0.102 0.000 0.948 258 K CA -0.592 55.777 56.287 0.137 0.000 0.796 258 K CB 2.733 35.286 32.500 0.089 0.000 1.216 258 K HN 0.309 nan 8.250 nan 0.000 0.432 259 V N 2.073 122.065 119.914 0.130 0.000 2.483 259 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 259 V C -0.593 175.588 176.094 0.145 0.000 1.035 259 V CA -1.102 61.276 62.300 0.131 0.000 0.896 259 V CB 1.349 33.250 31.823 0.130 0.000 0.986 259 V HN 0.597 nan 8.190 nan 0.000 0.447 260 L N 5.821 127.134 121.223 0.149 0.000 2.283 260 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 260 L C -0.310 176.692 176.870 0.220 0.000 1.033 260 L CA 0.040 54.972 54.840 0.154 0.000 0.848 260 L CB 1.092 43.198 42.059 0.079 0.000 1.226 260 L HN 0.480 nan 8.230 nan 0.000 0.429 261 V N 6.469 126.478 119.914 0.158 0.000 2.488 261 V HA 0.411 4.531 4.120 -0.000 0.000 0.277 261 V C 0.167 176.358 176.094 0.162 0.000 1.046 261 V CA -0.248 62.121 62.300 0.114 0.000 0.986 261 V CB 0.367 32.209 31.823 0.031 0.000 0.989 261 V HN 0.953 nan 8.190 nan 0.000 0.475 262 H N 2.320 121.415 119.070 0.042 0.000 3.008 262 H HA 0.827 5.383 4.556 -0.000 0.000 0.354 262 H C -0.933 174.434 175.328 0.064 0.000 1.252 262 H CA -0.740 55.344 56.048 0.060 0.000 1.117 262 H CB 2.014 31.818 29.762 0.070 0.000 1.857 262 H HN 0.592 nan 8.280 nan 0.000 0.547 263 S N 0.056 115.811 115.700 0.092 0.000 2.638 263 S HA 0.176 4.645 4.470 -0.000 0.000 0.274 263 S C 0.696 175.383 174.600 0.144 0.000 1.157 263 S CA -0.634 57.608 58.200 0.070 0.000 0.826 263 S CB 2.784 66.026 63.200 0.069 0.000 1.139 263 S HN 0.716 nan 8.310 nan 0.000 0.474 264 E N 1.490 121.765 120.200 0.125 0.000 2.072 264 E HA -0.244 4.106 4.350 -0.000 0.000 0.218 264 E C 1.910 178.563 176.600 0.088 0.000 1.051 264 E CA 2.770 59.236 56.400 0.110 0.000 0.880 264 E CB -0.701 29.053 29.700 0.090 0.000 0.783 264 E HN 0.826 nan 8.360 nan 0.000 0.473 265 A N -1.670 121.198 122.820 0.079 0.000 2.147 265 A HA 0.377 4.697 4.320 -0.000 0.000 0.211 265 A C 1.644 179.271 177.584 0.071 0.000 1.160 265 A CA 0.966 53.039 52.037 0.060 0.000 0.781 265 A CB -0.201 18.832 19.000 0.055 0.000 0.842 265 A HN 0.627 nan 8.150 nan 0.000 0.475 266 G N -0.763 108.096 108.800 0.099 0.000 2.198 266 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 266 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 266 G C 0.527 175.488 174.900 0.102 0.000 1.042 266 G CA 0.635 45.803 45.100 0.114 0.000 0.791 266 G HN 0.474 nan 8.290 nan 0.000 0.502 267 I N -1.281 119.351 120.570 0.103 0.000 3.812 267 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 267 I C 2.134 178.334 176.117 0.138 0.000 1.206 267 I CA 1.082 62.446 61.300 0.107 0.000 1.370 267 I CB 0.443 38.500 38.000 0.094 0.000 1.328 267 I HN 0.269 nan 8.210 nan 0.000 0.453 268 S N 0.429 116.225 115.700 0.159 0.000 2.877 268 S HA 0.156 4.625 4.470 -0.000 0.000 0.230 268 S C 1.977 176.751 174.600 0.290 0.000 0.999 268 S CA 0.117 58.456 58.200 0.232 0.000 0.866 268 S CB 0.100 63.421 63.200 0.202 0.000 0.819 268 S HN 0.088 nan 8.310 nan 0.000 0.607 269 R N 1.395 122.054 120.500 0.265 0.000 2.070 269 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 269 R C 2.748 179.092 176.300 0.074 0.000 1.147 269 R CA 1.953 58.166 56.100 0.189 0.000 0.924 269 R CB -0.701 29.703 30.300 0.173 0.000 0.827 269 R HN 0.592 nan 8.270 nan 0.000 0.431 270 S N 0.859 116.598 115.700 0.064 0.000 2.383 270 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 270 S C -0.971 173.648 174.600 0.031 0.000 1.030 270 S CA 1.080 59.299 58.200 0.031 0.000 1.002 270 S CB -1.165 62.068 63.200 0.054 0.000 0.829 270 S HN 0.227 nan 8.310 nan 0.000 0.467 271 P HA 0.070 nan 4.420 nan 0.000 0.224 271 P C 1.212 178.543 177.300 0.052 0.000 1.157 271 P CA 1.071 64.202 63.100 0.053 0.000 0.799 271 P CB -0.404 31.337 31.700 0.070 0.000 0.809 272 T N 0.710 115.305 114.554 0.068 0.000 2.708 272 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 272 T C 1.904 176.519 174.700 -0.142 0.000 1.037 272 T CA 1.231 63.352 62.100 0.035 0.000 1.146 272 T CB -0.814 68.076 68.868 0.036 0.000 0.865 272 T HN -0.023 nan 8.240 nan 0.000 0.435 273 I N 1.034 121.508 120.570 -0.161 0.000 2.163 273 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 273 I C 2.697 178.703 176.117 -0.186 0.000 1.085 273 I CA 1.084 62.226 61.300 -0.263 0.000 1.347 273 I CB -0.541 37.383 38.000 -0.127 0.000 1.044 273 I HN 0.321 nan 8.210 nan 0.000 0.408 274 C N -0.272 118.982 119.300 -0.078 0.000 2.425 274 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 274 C C 2.863 177.855 174.990 0.003 0.000 1.280 274 C CA 0.841 59.847 59.018 -0.021 0.000 1.744 274 C CB -0.943 26.788 27.740 -0.014 0.000 1.989 274 C HN 0.489 nan 8.230 nan 0.000 0.491 275 M N 0.953 120.544 119.600 -0.016 0.000 2.086 275 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 275 M C 2.568 178.849 176.300 -0.032 0.000 1.067 275 M CA 2.051 57.368 55.300 0.029 0.000 1.116 275 M CB -0.522 32.139 32.600 0.101 0.000 1.348 275 M HN 0.409 nan 8.290 nan 0.000 0.407 276 A N -0.660 122.030 122.820 -0.217 0.000 1.940 276 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 276 A C 2.005 179.534 177.584 -0.090 0.000 1.176 276 A CA 1.679 53.534 52.037 -0.304 0.000 0.631 276 A CB -1.179 16.982 19.000 -1.399 0.000 0.814 276 A HN 0.607 nan 8.150 nan 0.000 0.446 277 Y N 0.539 120.722 120.300 -0.195 0.000 2.145 277 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 277 Y C 2.027 177.848 175.900 -0.132 0.000 1.145 277 Y CA 1.906 59.938 58.100 -0.113 0.000 1.148 277 Y CB -0.308 38.095 38.460 -0.095 0.000 0.981 277 Y HN 0.227 nan 8.280 nan 0.000 0.507 278 L N -0.673 120.449 121.223 -0.167 0.000 2.079 278 L HA -0.299 4.041 4.340 -0.000 0.000 0.210 278 L C 2.446 179.091 176.870 -0.376 0.000 1.081 278 L CA 1.701 56.269 54.840 -0.453 0.000 0.752 278 L CB -0.587 41.150 42.059 -0.537 0.000 0.896 278 L HN 0.369 nan 8.230 nan 0.000 0.433 279 M N -0.558 118.964 119.600 -0.130 0.000 2.099 279 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 279 M C 2.354 178.599 176.300 -0.092 0.000 1.067 279 M CA 1.579 56.863 55.300 -0.027 0.000 1.124 279 M CB -0.288 32.353 32.600 0.069 0.000 1.353 279 M HN -0.018 nan 8.290 nan 0.000 0.410 280 K N 0.445 120.785 120.400 -0.101 0.000 2.097 280 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 280 K C 1.885 178.362 176.600 -0.206 0.000 1.050 280 K CA 1.980 58.199 56.287 -0.112 0.000 0.938 280 K CB -0.329 32.166 32.500 -0.009 0.000 0.718 280 K HN 0.467 nan 8.250 nan 0.000 0.442 281 T N -2.806 111.518 114.554 -0.384 0.000 3.023 281 T HA 0.187 4.537 4.350 -0.000 0.000 0.249 281 T C 1.320 175.869 174.700 -0.253 0.000 1.050 281 T CA 0.040 61.922 62.100 -0.363 0.000 1.088 281 T CB 0.161 68.671 68.868 -0.596 0.000 0.946 281 T HN -0.067 nan 8.240 nan 0.000 0.480 282 K N 0.380 120.607 120.400 -0.288 0.000 2.358 282 K HA 0.253 4.573 4.320 -0.000 0.000 0.200 282 K C 0.201 176.826 176.600 0.042 0.000 1.030 282 K CA 0.075 56.257 56.287 -0.175 0.000 1.097 282 K CB 0.560 32.776 32.500 -0.473 0.000 0.862 282 K HN 0.197 nan 8.250 nan 0.000 0.534 283 Q N -0.827 118.976 119.800 0.004 0.000 2.416 283 Q HA -0.146 4.194 4.340 -0.000 0.000 0.235 283 Q C -0.329 175.792 176.000 0.202 0.000 0.773 283 Q CA 0.666 56.512 55.803 0.071 0.000 1.286 283 Q CB -2.588 26.181 28.738 0.051 0.000 1.556 283 Q HN 0.336 nan 8.270 nan 0.000 0.650 284 F N 0.855 120.760 119.950 -0.075 0.000 2.545 284 F HA 0.069 4.596 4.527 -0.000 0.000 0.348 284 F C 1.482 177.269 175.800 -0.022 0.000 1.163 284 F CA -0.336 57.634 58.000 -0.050 0.000 1.331 284 F CB 0.475 39.438 39.000 -0.061 0.000 1.138 284 F HN -0.112 nan 8.300 nan 0.000 0.602 285 R N 2.117 122.709 120.500 0.153 0.000 2.500 285 R HA 0.167 4.507 4.340 -0.000 0.000 0.277 285 R C 0.887 177.277 176.300 0.151 0.000 1.026 285 R CA -0.875 55.286 56.100 0.103 0.000 1.058 285 R CB 0.897 31.225 30.300 0.046 0.000 1.078 285 R HN 0.580 nan 8.270 nan 0.000 0.509 286 L N 2.596 123.903 121.223 0.141 0.000 2.030 286 L HA -0.307 4.033 4.340 -0.000 0.000 0.222 286 L C 2.136 179.130 176.870 0.207 0.000 1.082 286 L CA 2.048 56.994 54.840 0.178 0.000 0.785 286 L CB -0.407 41.740 42.059 0.146 0.000 0.895 286 L HN 0.567 nan 8.230 nan 0.000 0.439 287 K N 0.000 120.488 120.400 0.147 0.000 2.044 287 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 287 K C 2.011 178.731 176.600 0.200 0.000 1.049 287 K CA 2.287 58.667 56.287 0.155 0.000 0.927 287 K CB -0.209 32.341 32.500 0.083 0.000 0.713 287 K HN 0.647 nan 8.250 nan 0.000 0.443 288 E N -0.247 120.033 120.200 0.134 0.000 2.107 288 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 288 E C 2.017 178.790 176.600 0.288 0.000 0.982 288 E CA 0.862 57.312 56.400 0.082 0.000 0.809 288 E CB -0.113 29.474 29.700 -0.188 0.000 0.756 288 E HN 0.313 nan 8.360 nan 0.000 0.459 289 A N 1.376 124.432 122.820 0.393 0.000 1.858 289 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 289 A C 2.027 179.818 177.584 0.346 0.000 1.190 289 A CA 1.240 53.540 52.037 0.439 0.000 0.617 289 A CB -0.832 18.346 19.000 0.298 0.000 0.827 289 A HN 0.324 nan 8.150 nan 0.000 0.443 290 F N 1.276 121.343 119.950 0.194 0.000 2.095 290 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 290 F C 1.870 177.757 175.800 0.146 0.000 1.104 290 F CA 2.265 60.356 58.000 0.151 0.000 1.232 290 F CB -0.176 38.896 39.000 0.119 0.000 0.987 290 F HN 0.253 nan 8.300 nan 0.000 0.475 291 D N -0.890 119.641 120.400 0.219 0.000 2.117 291 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 291 D C 2.032 178.350 176.300 0.030 0.000 0.987 291 D CA 1.486 55.544 54.000 0.095 0.000 0.829 291 D CB -0.887 40.010 40.800 0.163 0.000 0.961 291 D HN 0.411 nan 8.370 nan 0.000 0.460 292 Y N 1.352 121.672 120.300 0.033 0.000 2.114 292 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 292 Y C 2.250 178.128 175.900 -0.037 0.000 1.165 292 Y CA 1.444 59.576 58.100 0.053 0.000 1.148 292 Y CB -0.294 38.302 38.460 0.226 0.000 0.972 292 Y HN -0.087 nan 8.280 nan 0.000 0.504 293 I N -0.437 120.140 120.570 0.011 0.000 2.617 293 I HA -0.207 3.963 4.170 -0.000 0.000 0.256 293 I C 2.442 178.410 176.117 -0.249 0.000 1.167 293 I CA 0.693 61.919 61.300 -0.125 0.000 1.469 293 I CB -0.332 37.631 38.000 -0.063 0.000 1.098 293 I HN 0.063 nan 8.210 nan 0.000 0.436 294 K N 1.126 121.307 120.400 -0.364 0.000 2.026 294 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 294 K C 1.998 178.478 176.600 -0.200 0.000 1.048 294 K CA 1.702 57.772 56.287 -0.363 0.000 0.929 294 K CB -0.278 31.947 32.500 -0.458 0.000 0.713 294 K HN 0.416 nan 8.250 nan 0.000 0.439 295 Q N -0.062 119.626 119.800 -0.186 0.000 2.181 295 Q HA -0.152 4.188 4.340 -0.000 0.000 0.205 295 Q C 1.849 177.748 176.000 -0.169 0.000 0.980 295 Q CA 1.378 57.087 55.803 -0.157 0.000 0.862 295 Q CB -0.050 28.583 28.738 -0.175 0.000 0.905 295 Q HN 0.312 nan 8.270 nan 0.000 0.429 296 R N -0.081 120.290 120.500 -0.215 0.000 2.254 296 R HA 0.190 4.530 4.340 -0.000 0.000 0.195 296 R C 0.787 177.015 176.300 -0.120 0.000 0.957 296 R CA 0.165 56.154 56.100 -0.185 0.000 1.024 296 R CB 0.432 30.582 30.300 -0.250 0.000 0.952 296 R HN -0.057 nan 8.270 nan 0.000 0.484 297 R N 1.578 122.012 120.500 -0.110 0.000 2.985 297 R HA 0.063 4.403 4.340 -0.000 0.000 0.259 297 R C 0.426 176.688 176.300 -0.063 0.000 1.815 297 R CA 0.035 56.100 56.100 -0.058 0.000 1.278 297 R CB 0.910 31.187 30.300 -0.039 0.000 1.403 297 R HN 0.138 nan 8.270 nan 0.000 0.534 298 S N 3.556 119.231 115.700 -0.042 0.000 2.400 298 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 298 S C 1.814 176.418 174.600 0.006 0.000 1.025 298 S CA 1.445 59.628 58.200 -0.028 0.000 0.993 298 S CB -0.285 62.913 63.200 -0.004 0.000 0.808 298 S HN 0.754 nan 8.310 nan 0.000 0.478 299 M N 0.887 120.502 119.600 0.025 0.000 2.632 299 M HA 0.237 4.717 4.480 -0.000 0.000 0.256 299 M C 0.477 176.817 176.300 0.067 0.000 1.080 299 M CA 0.209 55.539 55.300 0.051 0.000 1.084 299 M CB -0.933 31.698 32.600 0.053 0.000 1.439 299 M HN -0.008 nan 8.290 nan 0.000 0.509 300 V N 2.099 122.034 119.914 0.035 0.000 2.644 300 V HA -0.016 4.104 4.120 -0.000 0.000 0.305 300 V C 0.469 176.660 176.094 0.161 0.000 1.053 300 V CA 0.802 63.133 62.300 0.051 0.000 1.186 300 V CB 0.783 32.568 31.823 -0.064 0.000 0.895 300 V HN 0.613 nan 8.190 nan 0.000 0.490 301 S N 6.564 122.395 115.700 0.217 0.000 2.277 301 S HA 0.341 4.811 4.470 -0.000 0.000 0.230 301 S C -2.869 171.874 174.600 0.238 0.000 0.893 301 S CA -0.937 57.434 58.200 0.286 0.000 1.044 301 S CB 1.249 64.576 63.200 0.213 0.000 1.252 301 S HN 0.527 nan 8.310 nan 0.000 0.393 302 P HA 0.184 nan 4.420 nan 0.000 0.268 302 P C -0.273 177.128 177.300 0.168 0.000 1.205 302 P CA -0.216 63.055 63.100 0.285 0.000 0.771 302 P CB 0.253 32.163 31.700 0.350 0.000 0.858 303 N N 2.207 120.917 118.700 0.016 0.000 2.374 303 N HA -0.112 4.628 4.740 -0.000 0.000 0.241 303 N C 0.750 176.199 175.510 -0.101 0.000 1.262 303 N CA -0.108 52.860 53.050 -0.136 0.000 0.880 303 N CB -0.243 37.981 38.487 -0.439 0.000 1.105 303 N HN 0.433 nan 8.380 nan 0.000 0.438 304 F N -1.173 118.763 119.950 -0.022 0.000 2.307 304 F HA 0.123 4.649 4.527 -0.000 0.000 0.301 304 F C 1.800 177.626 175.800 0.045 0.000 1.076 304 F CA 0.962 58.965 58.000 0.004 0.000 1.383 304 F CB -0.897 38.082 39.000 -0.035 0.000 1.055 304 F HN 0.469 nan 8.300 nan 0.000 0.526 305 G N 0.315 108.693 108.800 -0.704 0.000 2.394 305 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 305 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 305 G C 1.721 176.671 174.900 0.082 0.000 1.176 305 G CA 0.632 45.542 45.100 -0.316 0.000 0.786 305 G HN 0.505 nan 8.290 nan 0.000 0.533 306 F N -0.258 119.651 119.950 -0.069 0.000 2.171 306 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 306 F C 2.709 178.561 175.800 0.087 0.000 1.090 306 F CA 1.041 59.056 58.000 0.026 0.000 1.293 306 F CB -0.081 38.953 39.000 0.056 0.000 1.013 306 F HN 0.146 nan 8.300 nan 0.000 0.486 307 M N 0.988 120.755 119.600 0.278 0.000 2.213 307 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 307 M C 2.128 178.536 176.300 0.180 0.000 1.062 307 M CA 1.683 57.108 55.300 0.208 0.000 1.105 307 M CB -1.080 31.608 32.600 0.147 0.000 1.385 307 M HN 0.016 nan 8.290 nan 0.000 0.417 308 G N -0.749 108.156 108.800 0.174 0.000 2.404 308 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 308 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 308 G C 1.434 176.418 174.900 0.141 0.000 1.174 308 G CA 0.705 45.894 45.100 0.149 0.000 0.780 308 G HN 0.587 nan 8.290 nan 0.000 0.537 309 Q N -0.280 119.608 119.800 0.146 0.000 2.124 309 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 309 Q C 2.629 178.738 176.000 0.182 0.000 0.977 309 Q CA 0.654 56.515 55.803 0.097 0.000 0.850 309 Q CB -0.220 28.523 28.738 0.009 0.000 0.901 309 Q HN 0.424 nan 8.270 nan 0.000 0.429 310 L N 0.152 121.529 121.223 0.256 0.000 2.083 310 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 310 L C 2.222 179.267 176.870 0.292 0.000 1.083 310 L CA 0.871 55.919 54.840 0.347 0.000 0.752 310 L CB -0.278 41.955 42.059 0.290 0.000 0.899 310 L HN 0.279 nan 8.230 nan 0.000 0.433 311 L N -0.819 120.523 121.223 0.198 0.000 2.027 311 L HA -0.223 4.117 4.340 -0.000 0.000 0.206 311 L C 2.685 179.635 176.870 0.134 0.000 1.074 311 L CA 0.981 55.907 54.840 0.143 0.000 0.745 311 L CB -0.328 41.795 42.059 0.105 0.000 0.898 311 L HN 0.252 nan 8.230 nan 0.000 0.433 312 Q N -0.622 119.259 119.800 0.136 0.000 2.096 312 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 312 Q C 2.045 178.137 176.000 0.154 0.000 0.982 312 Q CA 1.901 57.771 55.803 0.112 0.000 0.850 312 Q CB -0.552 28.238 28.738 0.087 0.000 0.901 312 Q HN 0.474 nan 8.270 nan 0.000 0.422 313 Y N 0.995 121.342 120.300 0.079 0.000 2.224 313 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 313 Y C 2.081 178.041 175.900 0.101 0.000 1.146 313 Y CA 2.086 60.254 58.100 0.114 0.000 1.182 313 Y CB -0.258 38.355 38.460 0.256 0.000 0.983 313 Y HN 0.378 nan 8.280 nan 0.000 0.524 314 E N -0.444 119.793 120.200 0.063 0.000 2.051 314 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 314 E C 2.327 178.883 176.600 -0.074 0.000 0.991 314 E CA 1.892 58.269 56.400 -0.038 0.000 0.799 314 E CB -0.251 29.478 29.700 0.048 0.000 0.748 314 E HN 0.556 nan 8.360 nan 0.000 0.449 315 S N 0.236 115.923 115.700 -0.021 0.000 2.399 315 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 315 S C 1.676 176.247 174.600 -0.049 0.000 1.022 315 S CA 1.374 59.560 58.200 -0.023 0.000 0.983 315 S CB -0.330 62.872 63.200 0.005 0.000 0.803 315 S HN 0.340 nan 8.310 nan 0.000 0.480 316 E N 1.246 121.404 120.200 -0.071 0.000 2.216 316 E HA 0.072 4.421 4.350 -0.000 0.000 0.192 316 E C 1.853 178.372 176.600 -0.135 0.000 0.988 316 E CA 1.248 57.601 56.400 -0.078 0.000 0.834 316 E CB -0.258 29.422 29.700 -0.033 0.000 0.772 316 E HN 0.916 nan 8.360 nan 0.000 0.479 317 I N -2.253 118.171 120.570 -0.243 0.000 4.025 317 I HA 0.268 4.438 4.170 -0.000 0.000 0.336 317 I C -0.007 176.019 176.117 -0.152 0.000 1.390 317 I CA -0.182 60.979 61.300 -0.231 0.000 1.099 317 I CB 0.415 38.177 38.000 -0.397 0.000 1.049 317 I HN -0.154 nan 8.210 nan 0.000 0.394 318 L N 0.875 122.028 121.223 -0.116 0.000 2.350 318 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 318 L C -2.224 174.619 176.870 -0.045 0.000 1.015 318 L CA -1.870 52.928 54.840 -0.070 0.000 0.821 318 L CB 1.605 43.630 42.059 -0.057 0.000 1.370 318 L HN -0.139 nan 8.230 nan 0.000 0.416 319 P HA 0.188 nan 4.420 nan 0.000 0.288 319 P C -0.700 176.589 177.300 -0.018 0.000 1.291 319 P CA -0.340 62.746 63.100 -0.022 0.000 0.766 319 P CB 0.579 32.269 31.700 -0.017 0.000 1.242 320 S N 0.000 115.693 115.700 -0.012 0.000 2.498 320 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 320 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 320 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517