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 2fzp_1_A DATA FIRST_RESID 184 DATA SEQUENCE SSGLVPRGST IEYNEILEWV NSLQPARVTR WGGMISTPDA VLQAVIKRSL DATA SEQUENCE VESGCPASIV NELIENAHER SWPQGLATLE TRQMNRRYYE NYVAKRIPGK DATA SEQUENCE QAVVVMACEN QHMGDDMVQE PGLVMIFAHG VEEI 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 184 S HA 0.000 nan 4.470 nan 0.000 0.327 184 S C 0.000 174.574 174.600 -0.044 0.000 1.055 184 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 184 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 185 S N 3.027 118.706 115.700 -0.036 0.000 2.478 185 S HA 0.359 4.830 4.470 0.002 0.000 0.222 185 S C 1.676 176.253 174.600 -0.040 0.000 1.008 185 S CA 0.981 59.161 58.200 -0.033 0.000 0.928 185 S CB -0.177 63.008 63.200 -0.025 0.000 0.781 185 S HN 2.401 nan 8.310 nan 0.000 0.518 186 G N 1.318 110.090 108.800 -0.047 0.000 2.162 186 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 186 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 186 G C 0.147 175.021 174.900 -0.043 0.000 0.976 186 G CA 0.437 45.506 45.100 -0.052 0.000 0.655 186 G HN 0.590 nan 8.290 nan 0.000 0.533 187 L N 1.005 122.207 121.223 -0.036 0.000 2.727 187 L HA 0.494 4.835 4.340 0.002 0.000 0.237 187 L C 0.619 177.468 176.870 -0.034 0.000 1.370 187 L CA -0.449 54.372 54.840 -0.032 0.000 1.248 187 L CB 0.012 42.056 42.059 -0.025 0.000 1.556 187 L HN 0.310 nan 8.230 nan 0.000 0.420 188 V N -2.087 117.802 119.914 -0.042 0.000 2.971 188 V HA 0.670 4.791 4.120 0.002 0.000 0.309 188 V C -2.722 173.335 176.094 -0.062 0.000 1.130 188 V CA -2.298 59.972 62.300 -0.051 0.000 0.964 188 V CB 1.718 33.508 31.823 -0.055 0.000 1.029 188 V HN 0.064 nan 8.190 nan 0.000 0.427 189 P HA 0.378 nan 4.420 nan 0.000 0.276 189 P C -0.512 176.722 177.300 -0.111 0.000 1.235 189 P CA -0.256 62.798 63.100 -0.077 0.000 0.772 189 P CB 0.353 32.009 31.700 -0.072 0.000 0.871 190 R N 2.345 122.790 120.500 -0.091 0.000 2.538 190 R HA 0.211 4.552 4.340 0.002 0.000 0.282 190 R C 1.551 177.759 176.300 -0.153 0.000 1.009 190 R CA 1.080 57.119 56.100 -0.101 0.000 1.063 190 R CB -1.054 29.216 30.300 -0.049 0.000 0.945 190 R HN 0.922 nan 8.270 nan 0.000 0.414 191 G N 1.449 110.089 108.800 -0.267 0.000 2.162 191 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 191 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 191 G C 0.231 174.740 174.900 -0.651 0.000 0.976 191 G CA 0.688 45.538 45.100 -0.417 0.000 0.655 191 G HN 0.759 nan 8.290 nan 0.000 0.533 192 S N -1.114 114.255 115.700 -0.552 0.000 2.645 192 S HA 0.627 5.098 4.470 0.002 0.000 0.266 192 S C 1.368 175.718 174.600 -0.417 0.000 1.258 192 S CA 0.623 58.610 58.200 -0.355 0.000 0.990 192 S CB 1.573 64.659 63.200 -0.190 0.000 0.967 192 S HN 0.303 nan 8.310 nan 0.000 0.556 193 T N 1.012 115.500 114.554 -0.109 0.000 2.746 193 T HA -0.087 4.264 4.350 0.002 0.000 0.267 193 T C 1.606 176.316 174.700 0.017 0.000 1.039 193 T CA 1.478 63.606 62.100 0.047 0.000 1.142 193 T CB -0.544 68.370 68.868 0.077 0.000 0.866 193 T HN 0.599 nan 8.240 nan 0.000 0.444 194 I N 0.540 121.091 120.570 -0.032 0.000 2.226 194 I HA -0.152 4.019 4.170 0.002 0.000 0.245 194 I C 2.646 178.748 176.117 -0.025 0.000 1.100 194 I CA 1.535 62.826 61.300 -0.015 0.000 1.374 194 I CB -0.122 37.865 38.000 -0.022 0.000 1.057 194 I HN 0.301 nan 8.210 nan 0.000 0.413 195 E N -0.029 120.111 120.200 -0.100 0.000 2.051 195 E HA -0.268 4.083 4.350 0.002 0.000 0.192 195 E C 2.209 178.817 176.600 0.012 0.000 0.991 195 E CA 1.506 57.851 56.400 -0.093 0.000 0.799 195 E CB -0.223 29.365 29.700 -0.187 0.000 0.748 195 E HN 0.522 nan 8.360 nan 0.000 0.449 196 Y N 1.332 121.653 120.300 0.035 0.000 2.193 196 Y HA -0.208 4.343 4.550 0.002 0.000 0.285 196 Y C 2.210 178.143 175.900 0.055 0.000 1.166 196 Y CA 1.192 59.321 58.100 0.048 0.000 1.181 196 Y CB -0.790 37.695 38.460 0.042 0.000 0.976 196 Y HN 0.152 nan 8.280 nan 0.000 0.520 197 N N 0.026 118.843 118.700 0.194 0.000 2.120 197 N HA -0.169 4.572 4.740 0.002 0.000 0.188 197 N C 1.935 177.518 175.510 0.122 0.000 1.024 197 N CA 1.354 54.483 53.050 0.132 0.000 0.852 197 N CB -0.430 38.111 38.487 0.090 0.000 1.003 197 N HN 0.510 nan 8.380 nan 0.000 0.424 198 E N 0.587 120.851 120.200 0.108 0.000 2.072 198 E HA -0.067 4.284 4.350 0.002 0.000 0.191 198 E C 1.963 178.663 176.600 0.166 0.000 0.985 198 E CA 0.584 57.047 56.400 0.105 0.000 0.801 198 E CB -0.011 29.721 29.700 0.054 0.000 0.750 198 E HN 0.281 nan 8.360 nan 0.000 0.452 199 I N 0.952 121.636 120.570 0.190 0.000 2.163 199 I HA -0.322 3.849 4.170 0.002 0.000 0.243 199 I C 2.500 178.789 176.117 0.286 0.000 1.085 199 I CA 0.989 62.459 61.300 0.283 0.000 1.347 199 I CB -0.280 37.888 38.000 0.280 0.000 1.044 199 I HN 0.215 nan 8.210 nan 0.000 0.408 200 L N 0.411 121.751 121.223 0.195 0.000 2.046 200 L HA -0.240 4.101 4.340 0.002 0.000 0.208 200 L C 2.677 179.614 176.870 0.112 0.000 1.077 200 L CA 1.525 56.442 54.840 0.127 0.000 0.747 200 L CB -0.518 41.597 42.059 0.093 0.000 0.896 200 L HN 0.319 nan 8.230 nan 0.000 0.432 201 E N -0.470 119.810 120.200 0.134 0.000 2.085 201 E HA -0.304 4.047 4.350 0.002 0.000 0.194 201 E C 2.074 178.766 176.600 0.154 0.000 0.994 201 E CA 1.747 58.219 56.400 0.119 0.000 0.801 201 E CB -0.271 29.499 29.700 0.116 0.000 0.743 201 E HN 0.473 nan 8.360 nan 0.000 0.453 202 W N 0.851 122.168 121.300 0.028 0.000 2.354 202 W HA -0.204 4.457 4.660 0.001 0.000 0.315 202 W C 2.043 178.576 176.519 0.023 0.000 1.206 202 W CA 1.645 59.005 57.345 0.024 0.000 1.290 202 W CB -0.721 28.756 29.460 0.027 0.000 1.152 202 W HN -0.070 nan 8.180 nan 0.000 0.489 203 V N 1.874 121.692 119.914 -0.160 0.000 2.392 203 V HA -0.347 3.774 4.120 0.002 0.000 0.249 203 V C 2.021 177.955 176.094 -0.267 0.000 1.059 203 V CA 2.264 64.329 62.300 -0.391 0.000 1.051 203 V CB -1.048 30.692 31.823 -0.139 0.000 0.658 203 V HN 0.236 nan 8.190 nan 0.000 0.455 204 N N 0.441 119.067 118.700 -0.124 0.000 2.512 204 N HA -0.078 4.663 4.740 0.002 0.000 0.183 204 N C 1.946 177.399 175.510 -0.095 0.000 1.073 204 N CA 1.377 54.376 53.050 -0.085 0.000 0.911 204 N CB -0.116 38.354 38.487 -0.028 0.000 0.964 204 N HN 0.664 nan 8.380 nan 0.000 0.447 205 S N -0.639 114.985 115.700 -0.126 0.000 2.558 205 S HA 0.154 4.625 4.470 0.002 0.000 0.217 205 S C 0.796 175.303 174.600 -0.154 0.000 0.975 205 S CA -0.250 57.891 58.200 -0.098 0.000 0.912 205 S CB -0.009 63.173 63.200 -0.030 0.000 0.776 205 S HN 0.067 nan 8.310 nan 0.000 0.526 206 L N 1.568 122.633 121.223 -0.263 0.000 2.439 206 L HA 0.429 4.770 4.340 0.002 0.000 0.259 206 L C 0.276 177.052 176.870 -0.157 0.000 1.129 206 L CA -0.845 53.840 54.840 -0.258 0.000 0.803 206 L CB 0.581 42.380 42.059 -0.432 0.000 1.161 206 L HN 0.186 nan 8.230 nan 0.000 0.462 207 Q N 1.399 121.129 119.800 -0.118 0.000 2.241 207 Q HA 0.364 4.705 4.340 0.002 0.000 0.254 207 Q C -2.269 173.683 176.000 -0.081 0.000 0.917 207 Q CA -1.982 53.773 55.803 -0.081 0.000 0.919 207 Q CB 1.337 30.041 28.738 -0.057 0.000 1.237 207 Q HN 0.228 nan 8.270 nan 0.000 0.434 208 P HA 0.049 nan 4.420 nan 0.000 0.267 208 P C -1.188 176.083 177.300 -0.048 0.000 1.201 208 P CA 0.238 63.306 63.100 -0.052 0.000 0.775 208 P CB 0.600 32.277 31.700 -0.038 0.000 0.854 209 A N 2.328 125.123 122.820 -0.042 0.000 2.423 209 A HA 0.770 5.091 4.320 0.002 0.000 0.304 209 A C -0.715 176.845 177.584 -0.040 0.000 1.104 209 A CA -0.732 51.273 52.037 -0.053 0.000 0.757 209 A CB 1.505 20.461 19.000 -0.072 0.000 1.313 209 A HN 0.542 nan 8.150 nan 0.000 0.423 210 R N 1.006 121.466 120.500 -0.067 0.000 2.534 210 R HA 0.628 4.969 4.340 0.002 0.000 0.301 210 R C -2.038 174.167 176.300 -0.158 0.000 0.961 210 R CA -0.359 55.709 56.100 -0.053 0.000 0.871 210 R CB 1.731 32.010 30.300 -0.035 0.000 1.170 210 R HN 0.469 nan 8.270 nan 0.000 0.446 211 V N 4.401 124.194 119.914 -0.202 0.000 2.347 211 V HA 0.190 4.311 4.120 0.002 0.000 0.280 211 V C 1.099 176.943 176.094 -0.416 0.000 1.021 211 V CA -0.307 61.648 62.300 -0.575 0.000 0.847 211 V CB 1.295 32.399 31.823 -1.198 0.000 0.990 211 V HN 1.045 nan 8.190 nan 0.000 0.444 212 T N 1.646 115.985 114.554 -0.359 0.000 3.044 212 T HA 0.200 4.551 4.350 0.002 0.000 0.250 212 T C 0.742 175.372 174.700 -0.116 0.000 1.081 212 T CA 0.004 62.013 62.100 -0.152 0.000 1.040 212 T CB 0.094 68.899 68.868 -0.105 0.000 0.962 212 T HN 0.540 nan 8.240 nan 0.000 0.506 213 R N -0.026 120.323 120.500 -0.251 0.000 2.629 213 R HA 0.308 4.649 4.340 0.002 0.000 0.275 213 R C -0.450 175.830 176.300 -0.033 0.000 1.719 213 R CA -0.623 55.452 56.100 -0.042 0.000 1.472 213 R CB 0.109 30.451 30.300 0.070 0.000 1.237 213 R HN 0.259 nan 8.270 nan 0.000 0.589 214 W N 0.862 122.262 121.300 0.167 0.000 2.364 214 W HA -0.087 4.575 4.660 0.002 0.000 0.281 214 W C 2.073 178.800 176.519 0.346 0.000 1.219 214 W CA 1.489 59.033 57.345 0.331 0.000 1.220 214 W CB 0.031 29.691 29.460 0.334 0.000 1.127 214 W HN 0.625 nan 8.180 nan 0.000 0.556 215 G N -0.263 108.787 108.800 0.416 0.000 2.679 215 G HA2 -0.028 3.933 3.960 0.002 0.000 0.212 215 G HA3 -0.028 3.933 3.960 0.002 0.000 0.212 215 G C 1.574 176.647 174.900 0.287 0.000 1.137 215 G CA 0.742 46.031 45.100 0.316 0.000 0.787 215 G HN 0.379 nan 8.290 nan 0.000 0.534 216 G N -0.308 108.697 108.800 0.341 0.000 3.042 216 G HA2 0.252 4.213 3.960 0.002 0.000 0.212 216 G HA3 0.252 4.213 3.960 0.002 0.000 0.212 216 G C 0.658 175.648 174.900 0.149 0.000 1.166 216 G CA -0.504 44.725 45.100 0.215 0.000 0.767 216 G HN 0.378 nan 8.290 nan 0.000 0.546 217 M N 1.204 120.908 119.600 0.173 0.000 2.249 217 M HA 0.228 4.709 4.480 0.002 0.000 0.340 217 M C -0.528 175.684 176.300 -0.147 0.000 1.166 217 M CA 0.566 55.726 55.300 -0.232 0.000 1.115 217 M CB 0.551 33.090 32.600 -0.101 0.000 1.606 217 M HN -0.086 nan 8.290 nan 0.000 0.448 218 I N 4.185 124.612 120.570 -0.239 0.000 2.347 218 I HA 0.093 4.264 4.170 0.002 0.000 0.283 218 I C 0.935 176.956 176.117 -0.160 0.000 1.058 218 I CA -0.278 60.928 61.300 -0.157 0.000 1.202 218 I CB 1.022 38.930 38.000 -0.154 0.000 1.386 218 I HN 0.799 nan 8.210 nan 0.000 0.475 219 S N 1.939 117.546 115.700 -0.155 0.000 2.528 219 S HA -0.034 4.437 4.470 0.002 0.000 0.219 219 S C 1.051 175.216 174.600 -0.726 0.000 0.985 219 S CA 0.311 58.313 58.200 -0.330 0.000 0.914 219 S CB -0.245 62.888 63.200 -0.113 0.000 0.776 219 S HN 0.678 nan 8.310 nan 0.000 0.526 220 T N 0.692 114.921 114.554 -0.542 0.000 3.532 220 T HA 0.435 4.786 4.350 0.002 0.000 0.241 220 T C -2.938 171.590 174.700 -0.286 0.000 1.238 220 T CA -1.714 59.962 62.100 -0.707 0.000 1.405 220 T CB 0.566 69.212 68.868 -0.370 0.000 0.971 220 T HN 0.120 nan 8.240 nan 0.000 0.640 221 P HA 0.221 nan 4.420 nan 0.000 0.271 221 P C -0.206 177.110 177.300 0.026 0.000 1.216 221 P CA -0.001 63.059 63.100 -0.067 0.000 0.771 221 P CB 0.828 32.493 31.700 -0.057 0.000 0.864 222 D N 1.609 122.011 120.400 0.003 0.000 2.398 222 D HA 0.157 4.798 4.640 0.002 0.000 0.247 222 D C 1.380 177.679 176.300 -0.001 0.000 1.227 222 D CA -0.529 53.477 54.000 0.010 0.000 0.980 222 D CB -0.060 40.738 40.800 -0.003 0.000 1.106 222 D HN 0.283 nan 8.370 nan 0.000 0.493 223 A N 0.045 122.858 122.820 -0.012 0.000 1.917 223 A HA -0.144 4.177 4.320 0.002 0.000 0.219 223 A C 2.304 179.879 177.584 -0.014 0.000 1.182 223 A CA 1.944 53.969 52.037 -0.020 0.000 0.633 223 A CB -1.044 17.941 19.000 -0.025 0.000 0.819 223 A HN 0.406 nan 8.150 nan 0.000 0.448 224 V N -0.409 119.498 119.914 -0.012 0.000 2.295 224 V HA -0.228 3.893 4.120 0.002 0.000 0.246 224 V C 2.472 178.561 176.094 -0.007 0.000 1.049 224 V CA 1.954 64.249 62.300 -0.009 0.000 1.024 224 V CB -0.771 31.048 31.823 -0.008 0.000 0.648 224 V HN 0.588 nan 8.190 nan 0.000 0.447 225 L N -0.067 121.151 121.223 -0.008 0.000 2.046 225 L HA -0.204 4.137 4.340 0.002 0.000 0.208 225 L C 2.421 179.289 176.870 -0.004 0.000 1.077 225 L CA 1.901 56.736 54.840 -0.008 0.000 0.747 225 L CB -0.890 41.160 42.059 -0.016 0.000 0.896 225 L HN 0.367 nan 8.230 nan 0.000 0.432 226 Q N -1.025 118.772 119.800 -0.005 0.000 2.084 226 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 226 Q C 2.219 178.218 176.000 -0.001 0.000 0.978 226 Q CA 1.675 57.476 55.803 -0.002 0.000 0.844 226 Q CB -0.284 28.449 28.738 -0.009 0.000 0.898 226 Q HN 0.685 nan 8.270 nan 0.000 0.426 227 A N 0.068 122.884 122.820 -0.006 0.000 1.930 227 A HA -0.111 4.210 4.320 0.002 0.000 0.217 227 A C 2.282 179.866 177.584 0.000 0.000 1.175 227 A CA 1.055 53.088 52.037 -0.006 0.000 0.627 227 A CB -0.551 18.444 19.000 -0.009 0.000 0.815 227 A HN 0.209 nan 8.150 nan 0.000 0.443 228 V N 0.711 120.627 119.914 0.003 0.000 2.295 228 V HA -0.246 3.875 4.120 0.002 0.000 0.246 228 V C 2.441 178.545 176.094 0.017 0.000 1.049 228 V CA 1.799 64.104 62.300 0.008 0.000 1.024 228 V CB -0.601 31.226 31.823 0.007 0.000 0.648 228 V HN 0.520 nan 8.190 nan 0.000 0.447 229 I N 0.071 120.653 120.570 0.019 0.000 2.226 229 I HA -0.236 3.935 4.170 0.002 0.000 0.245 229 I C 2.425 178.562 176.117 0.034 0.000 1.100 229 I CA 1.708 63.028 61.300 0.033 0.000 1.374 229 I CB -1.253 36.770 38.000 0.037 0.000 1.057 229 I HN 0.382 nan 8.210 nan 0.000 0.413 230 K N 1.155 121.566 120.400 0.019 0.000 2.074 230 K HA -0.254 4.067 4.320 0.002 0.000 0.209 230 K C 2.362 178.966 176.600 0.006 0.000 1.048 230 K CA 1.807 58.098 56.287 0.007 0.000 0.926 230 K CB -0.111 32.386 32.500 -0.006 0.000 0.713 230 K HN 0.120 nan 8.250 nan 0.000 0.444 231 R N 0.096 120.601 120.500 0.009 0.000 2.096 231 R HA -0.094 4.247 4.340 0.002 0.000 0.235 231 R C 2.050 178.364 176.300 0.025 0.000 1.127 231 R CA 2.003 58.109 56.100 0.010 0.000 0.968 231 R CB -0.121 30.184 30.300 0.009 0.000 0.861 231 R HN 0.127 nan 8.270 nan 0.000 0.440 232 S N 0.832 116.556 115.700 0.039 0.000 2.383 232 S HA -0.063 4.409 4.470 0.002 0.000 0.227 232 S C 1.870 176.525 174.600 0.092 0.000 1.026 232 S CA 1.006 59.242 58.200 0.061 0.000 0.981 232 S CB -0.163 63.074 63.200 0.063 0.000 0.818 232 S HN 0.263 nan 8.310 nan 0.000 0.472 233 L N 1.130 122.408 121.223 0.090 0.000 1.989 233 L HA -0.117 4.224 4.340 0.002 0.000 0.211 233 L C 2.414 179.297 176.870 0.022 0.000 1.071 233 L CA 1.105 56.010 54.840 0.108 0.000 0.749 233 L CB -0.874 41.215 42.059 0.050 0.000 0.890 233 L HN 0.199 nan 8.230 nan 0.000 0.431 234 V N -0.069 119.832 119.914 -0.021 0.000 2.287 234 V HA -0.305 3.816 4.120 0.002 0.000 0.248 234 V C 2.364 178.454 176.094 -0.006 0.000 1.053 234 V CA 1.966 64.237 62.300 -0.049 0.000 1.027 234 V CB -0.567 31.231 31.823 -0.042 0.000 0.646 234 V HN 0.468 nan 8.190 nan 0.000 0.447 235 E N 0.615 120.832 120.200 0.028 0.000 2.153 235 E HA -0.183 4.168 4.350 0.002 0.000 0.194 235 E C 2.220 178.871 176.600 0.086 0.000 0.988 235 E CA 1.516 57.944 56.400 0.046 0.000 0.811 235 E CB -0.232 29.494 29.700 0.044 0.000 0.746 235 E HN 0.756 nan 8.360 nan 0.000 0.466 236 S N -0.725 115.063 115.700 0.147 0.000 2.561 236 S HA 0.081 4.552 4.470 0.002 0.000 0.225 236 S C 1.478 176.284 174.600 0.342 0.000 0.977 236 S CA 0.457 58.811 58.200 0.255 0.000 0.926 236 S CB 0.356 63.785 63.200 0.381 0.000 0.769 236 S HN 0.362 nan 8.310 nan 0.000 0.533 237 G N 0.076 108.970 108.800 0.155 0.000 2.131 237 G HA2 -0.243 3.718 3.960 0.002 0.000 0.201 237 G HA3 -0.243 3.718 3.960 0.002 0.000 0.201 237 G C 0.141 174.858 174.900 -0.305 0.000 1.000 237 G CA -0.343 44.793 45.100 0.060 0.000 0.680 237 G HN 0.821 nan 8.290 nan 0.000 0.514 238 C N 1.662 120.571 119.300 -0.652 0.000 2.634 238 C HA 0.502 4.963 4.460 0.002 0.000 0.418 238 C C -1.039 173.500 174.990 -0.751 0.000 1.373 238 C CA -1.252 56.873 59.018 -1.487 0.000 1.756 238 C CB -0.143 26.942 27.740 -1.091 0.000 2.589 238 C HN 0.432 nan 8.230 nan 0.000 0.602 239 P HA 0.071 nan 4.420 nan 0.000 0.261 239 P C 0.254 177.407 177.300 -0.246 0.000 1.183 239 P CA 0.729 63.653 63.100 -0.293 0.000 0.761 239 P CB 0.478 32.067 31.700 -0.185 0.000 0.785 240 A N 3.724 126.445 122.820 -0.165 0.000 1.978 240 A HA -0.185 4.136 4.320 0.002 0.000 0.220 240 A C 2.064 179.586 177.584 -0.104 0.000 1.170 240 A CA 2.075 54.036 52.037 -0.126 0.000 0.636 240 A CB -1.357 17.589 19.000 -0.089 0.000 0.810 240 A HN 0.580 nan 8.150 nan 0.000 0.448 241 S N -0.063 115.582 115.700 -0.093 0.000 2.507 241 S HA -0.029 4.442 4.470 0.002 0.000 0.235 241 S C 1.498 176.058 174.600 -0.066 0.000 0.988 241 S CA 1.098 59.256 58.200 -0.070 0.000 0.944 241 S CB -0.654 62.509 63.200 -0.061 0.000 0.762 241 S HN 0.933 nan 8.310 nan 0.000 0.526 242 I N -2.755 117.760 120.570 -0.092 0.000 4.288 242 I HA 0.409 4.580 4.170 0.002 0.000 0.331 242 I C 1.849 177.915 176.117 -0.085 0.000 1.322 242 I CA -0.169 61.089 61.300 -0.071 0.000 1.149 242 I CB 0.193 38.164 38.000 -0.047 0.000 1.112 242 I HN 0.120 nan 8.210 nan 0.000 0.403 243 V N 2.917 122.754 119.914 -0.129 0.000 2.343 243 V HA -0.278 3.843 4.120 0.002 0.000 0.247 243 V C 1.996 178.056 176.094 -0.057 0.000 1.051 243 V CA 2.796 65.023 62.300 -0.120 0.000 1.036 243 V CB -0.813 30.922 31.823 -0.148 0.000 0.654 243 V HN 0.610 nan 8.190 nan 0.000 0.451 244 N N -0.491 118.181 118.700 -0.048 0.000 2.244 244 N HA -0.165 4.576 4.740 0.002 0.000 0.183 244 N C 1.681 177.183 175.510 -0.013 0.000 1.016 244 N CA 1.429 54.462 53.050 -0.029 0.000 0.866 244 N CB -0.086 38.383 38.487 -0.031 0.000 0.980 244 N HN 0.562 nan 8.380 nan 0.000 0.430 245 E N 0.782 120.978 120.200 -0.007 0.000 2.072 245 E HA -0.022 4.329 4.350 0.002 0.000 0.190 245 E C 1.843 178.465 176.600 0.037 0.000 0.982 245 E CA 0.539 56.948 56.400 0.015 0.000 0.803 245 E CB -0.107 29.605 29.700 0.019 0.000 0.755 245 E HN 0.285 nan 8.360 nan 0.000 0.453 246 L N 0.469 121.714 121.223 0.037 0.000 2.079 246 L HA -0.182 4.159 4.340 0.002 0.000 0.210 246 L C 2.032 178.945 176.870 0.072 0.000 1.081 246 L CA 0.649 55.531 54.840 0.070 0.000 0.752 246 L CB -0.382 41.721 42.059 0.074 0.000 0.896 246 L HN 0.228 nan 8.230 nan 0.000 0.433 247 I N -0.107 120.486 120.570 0.038 0.000 2.315 247 I HA -0.213 3.958 4.170 0.002 0.000 0.248 247 I C 2.413 178.542 176.117 0.019 0.000 1.117 247 I CA 1.373 62.691 61.300 0.029 0.000 1.404 247 I CB -0.995 37.008 38.000 0.006 0.000 1.071 247 I HN 0.354 nan 8.210 nan 0.000 0.419 248 E N 1.018 121.224 120.200 0.010 0.000 2.118 248 E HA -0.212 4.139 4.350 0.002 0.000 0.195 248 E C 0.952 177.561 176.600 0.016 0.000 0.992 248 E CA 1.067 57.463 56.400 -0.008 0.000 0.804 248 E CB -0.201 29.494 29.700 -0.007 0.000 0.741 248 E HN 0.440 nan 8.360 nan 0.000 0.458 249 N N -0.020 118.728 118.700 0.080 0.000 2.375 249 N HA 0.078 4.819 4.740 0.002 0.000 0.220 249 N C 0.234 175.913 175.510 0.282 0.000 1.170 249 N CA 0.210 53.373 53.050 0.187 0.000 0.833 249 N CB 0.692 39.303 38.487 0.207 0.000 1.069 249 N HN 0.111 nan 8.380 nan 0.000 0.479 250 A N -0.740 122.153 122.820 0.123 0.000 2.308 250 A HA 0.023 4.344 4.320 0.002 0.000 0.217 250 A C 0.417 177.887 177.584 -0.190 0.000 1.216 250 A CA 0.255 52.370 52.037 0.129 0.000 0.864 250 A CB 0.126 19.167 19.000 0.068 0.000 0.902 250 A HN 0.278 nan 8.150 nan 0.000 0.499 251 H N 0.231 118.936 119.070 -0.608 0.000 2.637 251 H HA 0.236 4.793 4.556 0.002 0.000 0.363 251 H C 0.683 175.247 175.328 -1.274 0.000 1.131 251 H CA 0.220 55.764 56.048 -0.840 0.000 1.183 251 H CB 1.613 31.128 29.762 -0.412 0.000 1.637 251 H HN 0.473 nan 8.280 nan 0.000 0.531 252 E N 3.949 123.356 120.200 -1.321 0.000 2.331 252 E HA -0.217 4.134 4.350 0.002 0.000 0.199 252 E C 1.481 178.006 176.600 -0.125 0.000 1.008 252 E CA 0.968 56.928 56.400 -0.732 0.000 0.843 252 E CB -0.037 29.450 29.700 -0.356 0.000 0.761 252 E HN 0.628 nan 8.360 nan 0.000 0.507 253 R N 0.895 121.458 120.500 0.106 0.000 2.237 253 R HA 0.020 4.361 4.340 0.002 0.000 0.219 253 R C 0.741 177.045 176.300 0.007 0.000 1.080 253 R CA 1.386 57.512 56.100 0.043 0.000 0.995 253 R CB -0.030 30.242 30.300 -0.047 0.000 0.875 253 R HN -0.011 nan 8.270 nan 0.000 0.462 254 S N -0.103 115.585 115.700 -0.020 0.000 2.741 254 S HA 0.212 4.683 4.470 0.002 0.000 0.247 254 S C -1.266 173.459 174.600 0.208 0.000 1.050 254 S CA -0.811 57.420 58.200 0.053 0.000 1.025 254 S CB 0.136 63.348 63.200 0.019 0.000 0.897 254 S HN 0.239 nan 8.310 nan 0.000 0.508 255 W N 3.787 125.122 121.300 0.058 0.000 2.448 255 W HA 0.469 5.130 4.660 0.001 0.000 0.339 255 W C -2.429 174.124 176.519 0.057 0.000 1.124 255 W CA -2.868 54.506 57.345 0.048 0.000 1.262 255 W CB -0.140 29.343 29.460 0.039 0.000 1.251 255 W HN 0.025 nan 8.180 nan 0.000 0.597 256 P HA 0.040 nan 4.420 nan 0.000 0.274 256 P C 0.366 177.766 177.300 0.166 0.000 1.260 256 P CA 0.190 63.390 63.100 0.167 0.000 0.793 256 P CB 0.989 32.761 31.700 0.120 0.000 1.048 257 Q N 0.088 119.962 119.800 0.124 0.000 2.135 257 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 257 Q C 2.147 178.219 176.000 0.120 0.000 0.981 257 Q CA 1.963 57.833 55.803 0.111 0.000 0.856 257 Q CB -0.818 27.964 28.738 0.074 0.000 0.902 257 Q HN 0.714 nan 8.270 nan 0.000 0.425 258 G N -0.345 108.529 108.800 0.122 0.000 2.679 258 G HA2 -0.070 3.891 3.960 0.002 0.000 0.212 258 G HA3 -0.070 3.891 3.960 0.002 0.000 0.212 258 G C 1.078 176.122 174.900 0.240 0.000 1.137 258 G CA 0.267 45.454 45.100 0.146 0.000 0.787 258 G HN 0.201 nan 8.290 nan 0.000 0.534 259 L N -0.719 120.622 121.223 0.196 0.000 2.878 259 L HA 0.336 4.677 4.340 0.002 0.000 0.253 259 L C 2.693 179.771 176.870 0.347 0.000 1.135 259 L CA 0.466 55.405 54.840 0.166 0.000 0.943 259 L CB 0.420 42.336 42.059 -0.239 0.000 1.307 259 L HN 0.174 nan 8.230 nan 0.000 0.545 260 A N -0.182 122.822 122.820 0.308 0.000 1.968 260 A HA -0.004 4.317 4.320 0.002 0.000 0.217 260 A C 1.276 178.998 177.584 0.230 0.000 1.169 260 A CA 1.575 53.801 52.037 0.315 0.000 0.638 260 A CB -0.425 18.707 19.000 0.219 0.000 0.812 260 A HN 0.373 nan 8.150 nan 0.000 0.446 261 T N -4.486 110.180 114.554 0.188 0.000 2.942 261 T HA 0.581 4.932 4.350 0.002 0.000 0.289 261 T C 0.934 175.719 174.700 0.142 0.000 1.044 261 T CA -0.577 61.604 62.100 0.136 0.000 1.023 261 T CB 1.092 70.017 68.868 0.096 0.000 1.123 261 T HN 0.026 nan 8.240 nan 0.000 0.512 262 L N 0.419 121.707 121.223 0.109 0.000 2.013 262 L HA -0.092 4.249 4.340 0.002 0.000 0.212 262 L C 2.995 179.924 176.870 0.099 0.000 1.073 262 L CA 2.001 56.904 54.840 0.105 0.000 0.753 262 L CB -0.477 41.627 42.059 0.075 0.000 0.890 262 L HN 0.903 nan 8.230 nan 0.000 0.432 263 E N -0.539 119.706 120.200 0.076 0.000 2.051 263 E HA -0.211 4.140 4.350 0.002 0.000 0.192 263 E C 2.002 178.634 176.600 0.054 0.000 0.991 263 E CA 1.843 58.276 56.400 0.055 0.000 0.799 263 E CB 0.078 29.802 29.700 0.040 0.000 0.748 263 E HN 0.390 nan 8.360 nan 0.000 0.449 264 T N 0.614 115.211 114.554 0.072 0.000 2.788 264 T HA -0.109 4.242 4.350 0.002 0.000 0.268 264 T C 1.756 176.511 174.700 0.092 0.000 1.044 264 T CA 1.101 63.240 62.100 0.066 0.000 1.139 264 T CB -0.162 68.760 68.868 0.090 0.000 0.867 264 T HN 0.179 nan 8.240 nan 0.000 0.454 265 R N 0.813 121.418 120.500 0.176 0.000 2.115 265 R HA -0.006 4.335 4.340 0.002 0.000 0.230 265 R C 2.688 179.079 176.300 0.151 0.000 1.111 265 R CA 0.953 57.220 56.100 0.278 0.000 0.976 265 R CB -0.167 30.336 30.300 0.338 0.000 0.870 265 R HN 0.527 nan 8.270 nan 0.000 0.445 266 Q N 0.283 120.138 119.800 0.092 0.000 2.079 266 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 266 Q C 2.178 178.160 176.000 -0.030 0.000 0.974 266 Q CA 1.344 57.174 55.803 0.045 0.000 0.840 266 Q CB -0.055 28.709 28.738 0.044 0.000 0.898 266 Q HN 0.332 nan 8.270 nan 0.000 0.430 267 M N 0.766 120.334 119.600 -0.053 0.000 2.086 267 M HA -0.149 4.332 4.480 0.002 0.000 0.261 267 M C 0.658 176.831 176.300 -0.211 0.000 1.067 267 M CA 1.429 56.664 55.300 -0.109 0.000 1.116 267 M CB 0.141 32.682 32.600 -0.097 0.000 1.348 267 M HN 0.046 nan 8.290 nan 0.000 0.407 268 N N 0.117 118.624 118.700 -0.322 0.000 2.314 268 N HA 0.020 4.761 4.740 0.002 0.000 0.200 268 N C 1.223 176.148 175.510 -0.974 0.000 1.135 268 N CA 0.171 52.843 53.050 -0.629 0.000 0.835 268 N CB -0.394 37.642 38.487 -0.752 0.000 0.989 268 N HN 0.423 nan 8.380 nan 0.000 0.478 269 R N 0.975 121.162 120.500 -0.521 0.000 2.113 269 R HA -0.086 4.255 4.340 0.002 0.000 0.244 269 R C 1.439 177.520 176.300 -0.366 0.000 1.142 269 R CA 1.423 57.335 56.100 -0.314 0.000 0.953 269 R CB 0.219 30.509 30.300 -0.017 0.000 0.860 269 R HN 0.048 nan 8.270 nan 0.000 0.438 270 R N -0.737 119.603 120.500 -0.267 0.000 2.090 270 R HA -0.124 4.217 4.340 0.002 0.000 0.228 270 R C 2.036 178.187 176.300 -0.248 0.000 1.110 270 R CA 1.057 57.043 56.100 -0.191 0.000 0.973 270 R CB -0.915 29.329 30.300 -0.092 0.000 0.869 270 R HN 0.373 nan 8.270 nan 0.000 0.440 271 Y N 0.759 120.782 120.300 -0.462 0.000 2.274 271 Y HA -0.221 4.330 4.550 0.002 0.000 0.290 271 Y C 1.597 177.183 175.900 -0.523 0.000 1.145 271 Y CA 1.064 58.899 58.100 -0.441 0.000 1.203 271 Y CB -0.267 37.921 38.460 -0.453 0.000 0.984 271 Y HN -0.034 nan 8.280 nan 0.000 0.533 272 Y N 0.527 120.457 120.300 -0.615 0.000 2.384 272 Y HA -0.217 4.334 4.550 0.002 0.000 0.289 272 Y C 2.129 177.499 175.900 -0.884 0.000 1.152 272 Y CA 1.206 58.681 58.100 -1.042 0.000 1.258 272 Y CB -1.008 36.500 38.460 -1.587 0.000 0.979 272 Y HN 0.295 nan 8.280 nan 0.000 0.549 273 E N -0.202 119.709 120.200 -0.480 0.000 2.333 273 E HA -0.193 4.158 4.350 0.002 0.000 0.198 273 E C 1.332 177.891 176.600 -0.067 0.000 1.007 273 E CA 0.893 57.236 56.400 -0.095 0.000 0.845 273 E CB -0.403 29.272 29.700 -0.040 0.000 0.766 273 E HN 0.663 nan 8.360 nan 0.000 0.507 274 N N -0.460 118.084 118.700 -0.260 0.000 2.457 274 N HA -0.070 4.671 4.740 0.002 0.000 0.180 274 N C -0.271 175.247 175.510 0.014 0.000 1.050 274 N CA 0.079 53.010 53.050 -0.199 0.000 0.906 274 N CB 0.097 38.309 38.487 -0.458 0.000 0.968 274 N HN 0.055 nan 8.380 nan 0.000 0.445 275 Y N 0.690 120.989 120.300 -0.003 0.000 2.480 275 Y HA 0.082 4.633 4.550 0.002 0.000 0.338 275 Y C 0.492 176.472 175.900 0.134 0.000 1.220 275 Y CA -0.605 57.534 58.100 0.065 0.000 1.430 275 Y CB 0.488 39.001 38.460 0.088 0.000 1.311 275 Y HN -0.272 nan 8.280 nan 0.000 0.575 276 V N 3.498 123.613 119.914 0.334 0.000 2.350 276 V HA 0.681 4.802 4.120 0.002 0.000 0.276 276 V C -0.031 176.136 176.094 0.121 0.000 1.028 276 V CA -0.783 61.632 62.300 0.193 0.000 0.860 276 V CB 0.547 32.472 31.823 0.169 0.000 0.990 276 V HN 0.844 nan 8.190 nan 0.000 0.453 277 A N 6.197 129.068 122.820 0.085 0.000 2.374 277 A HA 0.918 5.239 4.320 0.002 0.000 0.317 277 A C -0.575 176.998 177.584 -0.019 0.000 1.094 277 A CA -0.841 51.214 52.037 0.031 0.000 0.765 277 A CB 1.577 20.612 19.000 0.057 0.000 1.268 277 A HN 0.580 nan 8.150 nan 0.000 0.438 278 K N 0.892 121.258 120.400 -0.057 0.000 2.259 278 K HA 0.442 4.763 4.320 0.002 0.000 0.249 278 K C -0.558 175.995 176.600 -0.078 0.000 0.942 278 K CA -0.901 55.327 56.287 -0.099 0.000 0.816 278 K CB 2.132 34.516 32.500 -0.194 0.000 1.155 278 K HN 0.748 nan 8.250 nan 0.000 0.428 279 R N 2.038 122.493 120.500 -0.074 0.000 2.389 279 R HA 0.221 4.562 4.340 0.002 0.000 0.295 279 R C -0.254 176.031 176.300 -0.026 0.000 1.075 279 R CA -0.021 56.053 56.100 -0.043 0.000 1.005 279 R CB -0.069 30.205 30.300 -0.044 0.000 0.987 279 R HN 0.573 nan 8.270 nan 0.000 0.452 280 I N 8.061 128.642 120.570 0.019 0.000 2.436 280 I HA 0.188 4.359 4.170 0.002 0.000 0.289 280 I C -1.738 174.404 176.117 0.043 0.000 1.083 280 I CA -2.047 59.287 61.300 0.056 0.000 1.372 280 I CB 1.037 39.090 38.000 0.088 0.000 1.408 280 I HN 0.489 nan 8.210 nan 0.000 0.516 281 P HA -0.012 nan 4.420 nan 0.000 0.264 281 P C 0.830 178.150 177.300 0.034 0.000 1.183 281 P CA 0.568 63.688 63.100 0.033 0.000 0.763 281 P CB 0.528 32.254 31.700 0.043 0.000 0.807 282 G N 0.991 109.805 108.800 0.023 0.000 2.153 282 G HA2 -0.225 3.736 3.960 0.002 0.000 0.252 282 G HA3 -0.225 3.736 3.960 0.002 0.000 0.252 282 G C -0.018 174.896 174.900 0.024 0.000 0.994 282 G CA 0.095 45.208 45.100 0.021 0.000 0.698 282 G HN 0.548 nan 8.290 nan 0.000 0.521 283 K N -0.655 119.761 120.400 0.027 0.000 2.508 283 K HA 0.381 4.702 4.320 0.002 0.000 0.260 283 K C -0.368 176.254 176.600 0.036 0.000 0.949 283 K CA -0.870 55.437 56.287 0.033 0.000 0.834 283 K CB 1.345 33.871 32.500 0.043 0.000 1.365 283 K HN 0.045 nan 8.250 nan 0.000 0.437 284 Q N 1.121 120.949 119.800 0.047 0.000 3.026 284 Q HA 0.381 4.722 4.340 0.002 0.000 0.258 284 Q C -0.723 175.361 176.000 0.141 0.000 1.388 284 Q CA -0.110 55.735 55.803 0.070 0.000 1.000 284 Q CB 0.269 29.051 28.738 0.074 0.000 1.634 284 Q HN 0.607 nan 8.270 nan 0.000 0.571 285 A N 0.392 123.285 122.820 0.122 0.000 2.612 285 A HA 0.748 5.069 4.320 0.002 0.000 0.293 285 A C -0.919 176.735 177.584 0.116 0.000 1.075 285 A CA -0.635 51.497 52.037 0.158 0.000 0.680 285 A CB 1.507 20.563 19.000 0.093 0.000 1.279 285 A HN 0.231 nan 8.150 nan 0.000 0.411 286 V N -0.825 119.169 119.914 0.134 0.000 2.962 286 V HA 0.924 5.045 4.120 0.002 0.000 0.313 286 V C -0.179 175.952 176.094 0.061 0.000 1.099 286 V CA -0.523 61.819 62.300 0.070 0.000 0.971 286 V CB 1.246 33.098 31.823 0.049 0.000 1.028 286 V HN 1.866 nan 8.190 nan 0.000 0.430 287 V N 0.966 120.901 119.914 0.034 0.000 2.472 287 V HA 0.844 4.965 4.120 0.002 0.000 0.290 287 V C -0.215 175.866 176.094 -0.023 0.000 1.037 287 V CA -0.507 61.818 62.300 0.041 0.000 0.908 287 V CB 1.363 33.253 31.823 0.112 0.000 0.985 287 V HN 0.853 nan 8.190 nan 0.000 0.454 288 V N 6.419 126.295 119.914 -0.064 0.000 2.284 288 V HA 0.409 4.530 4.120 0.002 0.000 0.274 288 V C 0.043 176.106 176.094 -0.052 0.000 1.023 288 V CA -0.403 61.816 62.300 -0.135 0.000 0.808 288 V CB 1.129 32.693 31.823 -0.431 0.000 1.035 288 V HN 0.865 nan 8.190 nan 0.000 0.445 289 M N 2.820 122.422 119.600 0.004 0.000 2.216 289 M HA 0.400 4.881 4.480 0.002 0.000 0.356 289 M C 1.394 177.718 176.300 0.041 0.000 1.205 289 M CA -0.207 55.125 55.300 0.053 0.000 1.122 289 M CB 1.066 33.712 32.600 0.075 0.000 1.571 289 M HN 0.611 nan 8.290 nan 0.000 0.464 290 A N 2.729 125.579 122.820 0.049 0.000 1.940 290 A HA -0.156 4.166 4.320 0.002 0.000 0.219 290 A C 2.128 179.720 177.584 0.013 0.000 1.176 290 A CA 2.149 54.205 52.037 0.032 0.000 0.631 290 A CB -1.000 18.026 19.000 0.042 0.000 0.814 290 A HN 1.013 nan 8.150 nan 0.000 0.446 291 C N -1.167 118.138 119.300 0.007 0.000 2.437 291 C HA 0.091 4.552 4.460 0.002 0.000 0.283 291 C C 1.669 176.664 174.990 0.007 0.000 1.424 291 C CA 0.843 59.844 59.018 -0.028 0.000 1.782 291 C CB -1.206 26.506 27.740 -0.046 0.000 1.833 291 C HN 0.618 nan 8.230 nan 0.000 0.532 292 E N 0.630 120.852 120.200 0.036 0.000 2.498 292 E HA 0.114 4.465 4.350 0.002 0.000 0.203 292 E C 0.124 176.810 176.600 0.144 0.000 1.013 292 E CA -0.044 56.397 56.400 0.068 0.000 0.927 292 E CB -0.005 29.727 29.700 0.052 0.000 1.012 292 E HN 0.701 nan 8.360 nan 0.000 0.482 293 N N 1.005 119.758 118.700 0.090 0.000 2.451 293 N HA 0.050 4.791 4.740 0.002 0.000 0.271 293 N C 0.274 175.728 175.510 -0.093 0.000 1.410 293 N CA 0.150 53.194 53.050 -0.011 0.000 0.884 293 N CB 1.031 39.511 38.487 -0.013 0.000 1.332 293 N HN 0.057 nan 8.380 nan 0.000 0.498 294 Q N -0.049 119.777 119.800 0.043 0.000 2.364 294 Q HA -0.110 4.231 4.340 0.002 0.000 0.209 294 Q C 1.801 177.821 176.000 0.035 0.000 0.977 294 Q CA 1.095 56.914 55.803 0.025 0.000 0.885 294 Q CB -0.283 28.479 28.738 0.040 0.000 0.941 294 Q HN 0.541 nan 8.270 nan 0.000 0.464 295 H N -1.403 117.668 119.070 0.001 0.000 2.529 295 H HA 0.095 4.652 4.556 0.002 0.000 0.277 295 H C 0.210 175.529 175.328 -0.015 0.000 0.999 295 H CA 0.302 56.343 56.048 -0.012 0.000 1.256 295 H CB -0.023 29.720 29.762 -0.032 0.000 1.402 295 H HN 0.145 nan 8.280 nan 0.000 0.566 296 M N 1.741 121.086 119.600 -0.426 0.000 2.314 296 M HA 0.328 4.809 4.480 0.002 0.000 0.342 296 M C 1.111 177.368 176.300 -0.071 0.000 1.171 296 M CA -0.602 54.528 55.300 -0.284 0.000 1.098 296 M CB 1.314 33.712 32.600 -0.338 0.000 1.559 296 M HN 0.193 nan 8.290 nan 0.000 0.459 297 G N 1.185 109.994 108.800 0.014 0.000 2.690 297 G HA2 0.095 4.056 3.960 0.002 0.000 0.239 297 G HA3 0.095 4.056 3.960 0.002 0.000 0.239 297 G C 0.318 175.239 174.900 0.036 0.000 1.233 297 G CA -0.347 44.774 45.100 0.036 0.000 0.847 297 G HN 0.839 nan 8.290 nan 0.000 0.588 298 D N -0.481 119.941 120.400 0.036 0.000 2.310 298 D HA -0.115 4.526 4.640 0.002 0.000 0.212 298 D C 1.474 177.809 176.300 0.057 0.000 0.965 298 D CA 1.079 55.106 54.000 0.044 0.000 0.879 298 D CB -0.020 40.804 40.800 0.040 0.000 0.921 298 D HN 0.477 nan 8.370 nan 0.000 0.510 299 D N -0.115 120.319 120.400 0.056 0.000 2.363 299 D HA -0.117 4.524 4.640 0.002 0.000 0.226 299 D C 1.298 177.656 176.300 0.096 0.000 1.020 299 D CA 0.342 54.383 54.000 0.068 0.000 0.892 299 D CB -0.074 40.755 40.800 0.048 0.000 0.900 299 D HN 0.199 nan 8.370 nan 0.000 0.531 300 M N 0.136 119.800 119.600 0.106 0.000 2.331 300 M HA 0.264 4.745 4.480 0.002 0.000 0.266 300 M C 0.206 176.625 176.300 0.198 0.000 1.055 300 M CA -0.077 55.322 55.300 0.166 0.000 1.048 300 M CB 1.633 34.307 32.600 0.124 0.000 1.460 300 M HN -0.065 nan 8.290 nan 0.000 0.519 301 V N 1.457 121.441 119.914 0.116 0.000 3.098 301 V HA 0.437 4.558 4.120 0.002 0.000 0.294 301 V C -1.957 174.175 176.094 0.064 0.000 1.351 301 V CA -0.552 61.795 62.300 0.079 0.000 0.999 301 V CB 2.763 34.632 31.823 0.077 0.000 1.104 301 V HN 0.486 nan 8.190 nan 0.000 0.438 302 Q N 2.803 122.641 119.800 0.063 0.000 2.495 302 Q HA 0.683 5.024 4.340 0.002 0.000 0.287 302 Q C -1.322 174.720 176.000 0.071 0.000 1.078 302 Q CA -1.059 54.784 55.803 0.067 0.000 0.793 302 Q CB 2.507 31.289 28.738 0.074 0.000 1.459 302 Q HN 0.666 nan 8.270 nan 0.000 0.422 303 E N 2.479 122.725 120.200 0.075 0.000 2.414 303 E HA 0.027 4.378 4.350 0.002 0.000 0.263 303 E C -1.492 175.162 176.600 0.090 0.000 1.000 303 E CA -0.851 55.604 56.400 0.091 0.000 0.914 303 E CB 0.515 30.280 29.700 0.108 0.000 0.948 303 E HN 0.403 nan 8.360 nan 0.000 0.444 304 P HA 0.157 nan 4.420 nan 0.000 0.239 304 P C 0.058 177.425 177.300 0.111 0.000 1.188 304 P CA 0.372 63.543 63.100 0.120 0.000 0.794 304 P CB 0.806 32.578 31.700 0.119 0.000 0.937 305 G N -0.787 108.070 108.800 0.095 0.000 2.317 305 G HA2 0.472 4.433 3.960 0.002 0.000 0.293 305 G HA3 0.472 4.433 3.960 0.002 0.000 0.293 305 G C -2.315 172.629 174.900 0.073 0.000 1.287 305 G CA -0.763 44.383 45.100 0.077 0.000 0.850 305 G HN 0.076 nan 8.290 nan 0.000 0.515 306 L N -0.987 120.257 121.223 0.036 0.000 2.359 306 L HA 0.832 5.173 4.340 0.002 0.000 0.256 306 L C -0.549 176.358 176.870 0.061 0.000 1.026 306 L CA -1.270 53.607 54.840 0.062 0.000 0.828 306 L CB 2.359 44.367 42.059 -0.085 0.000 1.406 306 L HN 0.429 nan 8.230 nan 0.000 0.413 307 V N 1.655 121.663 119.914 0.157 0.000 2.604 307 V HA 0.543 4.664 4.120 0.002 0.000 0.305 307 V C -0.356 175.840 176.094 0.170 0.000 1.043 307 V CA -0.349 62.032 62.300 0.135 0.000 0.888 307 V CB 1.938 33.847 31.823 0.143 0.000 0.995 307 V HN 0.643 nan 8.190 nan 0.000 0.429 308 M N 5.729 125.366 119.600 0.062 0.000 2.253 308 M HA 0.613 5.094 4.480 0.002 0.000 0.314 308 M C -1.126 175.085 176.300 -0.149 0.000 1.019 308 M CA -0.276 54.998 55.300 -0.043 0.000 0.932 308 M CB 2.122 34.622 32.600 -0.167 0.000 1.606 308 M HN 0.414 nan 8.290 nan 0.000 0.430 309 I N 2.540 122.936 120.570 -0.290 0.000 2.460 309 I HA 0.599 4.770 4.170 0.002 0.000 0.298 309 I C -1.081 174.691 176.117 -0.574 0.000 0.989 309 I CA -0.476 60.685 61.300 -0.231 0.000 1.173 309 I CB 1.360 39.299 38.000 -0.102 0.000 1.338 309 I HN 0.492 nan 8.210 nan 0.000 0.456 310 F N 1.935 121.842 119.950 -0.071 0.000 2.588 310 F HA 0.522 5.050 4.527 0.001 0.000 0.314 310 F C 0.874 176.576 175.800 -0.162 0.000 1.069 310 F CA -0.691 57.234 58.000 -0.124 0.000 0.931 310 F CB 1.907 40.815 39.000 -0.152 0.000 1.260 310 F HN 0.440 nan 8.300 nan 0.000 0.465 311 A N 0.429 123.179 122.820 -0.117 0.000 2.067 311 A HA 0.121 4.442 4.320 0.002 0.000 0.217 311 A C 0.221 177.672 177.584 -0.221 0.000 1.156 311 A CA 1.241 53.118 52.037 -0.267 0.000 0.683 311 A CB -0.803 17.912 19.000 -0.476 0.000 0.808 311 A HN 0.854 nan 8.150 nan 0.000 0.455 312 H N -6.916 112.210 119.070 0.093 0.000 2.935 312 H HA 0.419 4.976 4.556 0.001 0.000 0.297 312 H C 0.455 175.741 175.328 -0.070 0.000 1.423 312 H CA -0.638 55.419 56.048 0.014 0.000 1.161 312 H CB 0.345 30.111 29.762 0.007 0.000 1.841 312 H HN 0.921 nan 8.280 nan 0.000 0.506 313 G N -0.101 108.742 108.800 0.072 0.000 2.195 313 G HA2 -0.268 3.693 3.960 0.002 0.000 0.224 313 G HA3 -0.268 3.693 3.960 0.002 0.000 0.224 313 G C -0.111 174.642 174.900 -0.246 0.000 0.990 313 G CA 0.056 45.096 45.100 -0.099 0.000 0.639 313 G HN 0.569 nan 8.290 nan 0.000 0.514 314 V N 2.072 121.837 119.914 -0.247 0.000 2.455 314 V HA 0.504 4.625 4.120 0.002 0.000 0.273 314 V C 0.301 176.303 176.094 -0.154 0.000 1.045 314 V CA 0.025 62.155 62.300 -0.283 0.000 0.976 314 V CB 1.227 32.908 31.823 -0.237 0.000 0.993 314 V HN 0.402 nan 8.190 nan 0.000 0.475 315 E N 3.626 123.739 120.200 -0.145 0.000 2.288 315 E HA 0.507 4.858 4.350 0.002 0.000 0.268 315 E C -0.953 175.603 176.600 -0.073 0.000 0.885 315 E CA -0.840 55.507 56.400 -0.089 0.000 0.767 315 E CB 2.606 32.260 29.700 -0.077 0.000 1.220 315 E HN 0.649 nan 8.360 nan 0.000 0.427 316 E N 2.021 122.189 120.200 -0.053 0.000 2.319 316 E HA 0.308 4.659 4.350 0.002 0.000 0.268 316 E C 0.066 176.644 176.600 -0.037 0.000 1.050 316 E CA -0.466 55.907 56.400 -0.044 0.000 0.878 316 E CB 0.988 30.666 29.700 -0.037 0.000 1.066 316 E HN 0.334 nan 8.360 nan 0.000 0.406 317 I N 0.000 120.550 120.570 -0.034 0.000 2.984 317 I HA 0.000 4.171 4.170 0.002 0.000 0.288 317 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 317 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494