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 2kde_1_A DATA FIRST_RESID 196 DATA SEQUENCE MLGLGASDFE FGVDPSADPE LALALRVSME EQRQRQEEEA RRAAAASAAE DATA SEQUENCE AGIATTGTED SDDALLKMTI SQQEFGRTGL PDLSSMTEEE QIAYAMQMSL DATA SEQUENCE QGAEFGQAES A 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 196 M HA 0.000 nan 4.480 nan 0.000 0.227 196 M C 0.000 176.304 176.300 0.007 0.000 1.140 196 M CA 0.000 55.303 55.300 0.005 0.000 0.988 196 M CB 0.000 32.601 32.600 0.002 0.000 1.302 197 L N 0.689 121.916 121.223 0.006 0.000 3.017 197 L HA 0.398 4.819 4.340 0.135 0.000 0.255 197 L C 0.801 177.677 176.870 0.010 0.000 1.247 197 L CA -0.095 54.751 54.840 0.008 0.000 1.038 197 L CB 0.078 42.141 42.059 0.006 0.000 1.380 197 L HN 0.843 nan 8.230 nan 0.000 0.548 198 G N -0.658 108.149 108.800 0.011 0.000 3.348 198 G HA2 0.264 4.305 3.960 0.135 0.000 0.180 198 G HA3 0.264 4.305 3.960 0.135 0.000 0.180 198 G C 0.128 175.043 174.900 0.024 0.000 1.915 198 G CA -0.474 44.634 45.100 0.013 0.000 0.937 198 G HN 0.064 nan 8.290 nan 0.000 0.564 199 L N 0.564 121.807 121.223 0.034 0.000 3.389 199 L HA 0.053 4.474 4.340 0.135 0.000 0.644 199 L C 0.745 177.651 176.870 0.059 0.000 1.039 199 L CA 1.130 56.005 54.840 0.058 0.000 1.211 199 L CB -1.452 40.637 42.059 0.049 0.000 1.459 199 L HN 1.206 nan 8.230 nan 0.000 0.785 200 G N 0.675 109.519 108.800 0.074 0.000 2.696 200 G HA2 0.642 4.683 3.960 0.135 0.000 0.151 200 G HA3 0.642 4.683 3.960 0.135 0.000 0.151 200 G C -0.444 174.508 174.900 0.087 0.000 1.197 200 G CA -0.019 45.121 45.100 0.066 0.000 1.053 200 G HN 0.909 nan 8.290 nan 0.000 0.546 201 A N 0.183 123.044 122.820 0.067 0.000 3.197 201 A HA 0.663 5.064 4.320 0.135 0.000 0.263 201 A C 0.873 178.497 177.584 0.068 0.000 1.524 201 A CA 1.035 53.118 52.037 0.077 0.000 1.176 201 A CB -0.515 18.518 19.000 0.055 0.000 1.096 201 A HN 0.666 nan 8.150 nan 0.000 0.655 202 S N -0.951 114.787 115.700 0.062 0.000 3.084 202 S HA 0.018 4.569 4.470 0.135 0.000 0.262 202 S C 1.044 175.627 174.600 -0.028 0.000 1.081 202 S CA 0.212 58.425 58.200 0.022 0.000 0.855 202 S CB -0.115 63.090 63.200 0.007 0.000 0.857 202 S HN 0.546 nan 8.310 nan 0.000 0.449 203 D N 0.859 121.225 120.400 -0.056 0.000 2.178 203 D HA 0.050 4.771 4.640 0.135 0.000 0.201 203 D C -0.461 175.482 176.300 -0.595 0.000 0.980 203 D CA 1.122 54.940 54.000 -0.303 0.000 0.842 203 D CB 0.031 40.687 40.800 -0.240 0.000 0.948 203 D HN 0.270 nan 8.370 nan 0.000 0.472 204 F N -0.302 119.670 119.950 0.037 0.000 2.513 204 F HA 0.322 4.929 4.527 0.134 0.000 0.358 204 F C 0.528 176.367 175.800 0.065 0.000 1.118 204 F CA -0.606 57.425 58.000 0.052 0.000 1.037 204 F CB 1.627 40.649 39.000 0.037 0.000 1.276 204 F HN -0.303 nan 8.300 nan 0.000 0.446 205 E N 2.167 122.496 120.200 0.215 0.000 3.191 205 E HA 0.250 4.681 4.350 0.135 0.000 0.192 205 E C -0.426 176.346 176.600 0.288 0.000 0.972 205 E CA 0.201 56.718 56.400 0.194 0.000 1.266 205 E CB 0.363 30.148 29.700 0.142 0.000 1.076 205 E HN 0.612 nan 8.360 nan 0.000 0.462 206 F N -2.362 117.635 119.950 0.079 0.000 2.288 206 F HA 0.268 4.876 4.527 0.134 0.000 0.370 206 F C 1.394 177.237 175.800 0.072 0.000 0.835 206 F CA 0.471 58.505 58.000 0.056 0.000 1.004 206 F CB 0.722 39.743 39.000 0.035 0.000 1.111 206 F HN 0.102 nan 8.300 nan 0.000 0.621 207 G N 0.225 109.216 108.800 0.318 0.000 3.518 207 G HA2 0.374 4.415 3.960 0.135 0.000 0.273 207 G HA3 0.374 4.415 3.960 0.135 0.000 0.273 207 G C 0.370 175.369 174.900 0.165 0.000 1.199 207 G CA 0.923 46.157 45.100 0.225 0.000 0.899 207 G HN 0.292 nan 8.290 nan 0.000 0.533 208 V N -1.133 118.855 119.914 0.123 0.000 3.161 208 V HA 0.316 4.517 4.120 0.135 0.000 0.228 208 V C -0.844 175.253 176.094 0.005 0.000 1.415 208 V CA 0.552 62.882 62.300 0.050 0.000 1.285 208 V CB 1.204 33.082 31.823 0.091 0.000 1.100 208 V HN 0.180 nan 8.190 nan 0.000 0.478 209 D N 0.597 120.997 120.400 0.000 0.000 2.481 209 D HA 0.458 5.179 4.640 0.135 0.000 0.246 209 D C -1.704 174.548 176.300 -0.080 0.000 1.109 209 D CA -1.948 52.033 54.000 -0.031 0.000 0.845 209 D CB 2.329 43.121 40.800 -0.014 0.000 1.160 209 D HN 0.166 nan 8.370 nan 0.000 0.534 210 P HA -0.078 nan 4.420 nan 0.000 0.223 210 P C 1.296 178.532 177.300 -0.106 0.000 1.151 210 P CA 0.371 63.406 63.100 -0.107 0.000 0.787 210 P CB 0.390 32.048 31.700 -0.070 0.000 0.788 211 S N -0.350 115.306 115.700 -0.073 0.000 2.440 211 S HA -0.092 4.459 4.470 0.135 0.000 0.238 211 S C 1.912 176.469 174.600 -0.072 0.000 1.010 211 S CA 1.127 59.292 58.200 -0.058 0.000 0.972 211 S CB -0.655 62.523 63.200 -0.037 0.000 0.774 211 S HN 0.190 nan 8.310 nan 0.000 0.501 212 A N 0.955 123.714 122.820 -0.102 0.000 2.072 212 A HA 0.086 4.487 4.320 0.135 0.000 0.216 212 A C 0.293 177.768 177.584 -0.181 0.000 1.156 212 A CA 0.849 52.820 52.037 -0.110 0.000 0.701 212 A CB 0.060 18.996 19.000 -0.107 0.000 0.816 212 A HN 0.631 nan 8.150 nan 0.000 0.458 213 D N -2.140 118.103 120.400 -0.262 0.000 2.375 213 D HA 0.226 4.947 4.640 0.135 0.000 0.241 213 D C -2.728 173.464 176.300 -0.180 0.000 1.361 213 D CA -1.680 52.149 54.000 -0.285 0.000 0.995 213 D CB 0.949 41.334 40.800 -0.693 0.000 1.312 213 D HN 0.019 nan 8.370 nan 0.000 0.576 214 P HA -0.074 nan 4.420 nan 0.000 0.230 214 P C 0.880 178.152 177.300 -0.047 0.000 1.158 214 P CA 0.657 63.720 63.100 -0.061 0.000 0.769 214 P CB 0.725 32.404 31.700 -0.035 0.000 0.807 215 E N -0.425 119.747 120.200 -0.046 0.000 2.107 215 E HA -0.065 4.366 4.350 0.135 0.000 0.191 215 E C 1.850 178.440 176.600 -0.016 0.000 0.982 215 E CA 0.798 57.192 56.400 -0.011 0.000 0.809 215 E CB -0.649 29.065 29.700 0.024 0.000 0.756 215 E HN 0.132 nan 8.360 nan 0.000 0.459 216 L N -0.402 120.786 121.223 -0.058 0.000 2.209 216 L HA 0.063 4.484 4.340 0.135 0.000 0.207 216 L C 2.037 178.881 176.870 -0.043 0.000 1.094 216 L CA 1.148 55.961 54.840 -0.045 0.000 0.790 216 L CB -0.327 41.667 42.059 -0.109 0.000 0.932 216 L HN 0.097 nan 8.230 nan 0.000 0.447 217 A N -0.831 121.953 122.820 -0.060 0.000 1.929 217 A HA -0.100 4.301 4.320 0.135 0.000 0.216 217 A C 2.242 179.811 177.584 -0.024 0.000 1.176 217 A CA 1.280 53.291 52.037 -0.043 0.000 0.628 217 A CB -0.589 18.381 19.000 -0.051 0.000 0.816 217 A HN 0.339 nan 8.150 nan 0.000 0.444 218 L N -0.952 120.259 121.223 -0.020 0.000 2.156 218 L HA -0.100 4.321 4.340 0.135 0.000 0.208 218 L C 3.028 179.896 176.870 -0.003 0.000 1.095 218 L CA 0.748 55.582 54.840 -0.009 0.000 0.770 218 L CB -0.368 41.688 42.059 -0.006 0.000 0.914 218 L HN 0.448 nan 8.230 nan 0.000 0.439 219 A N -0.032 122.788 122.820 -0.001 0.000 1.877 219 A HA -0.238 4.163 4.320 0.135 0.000 0.216 219 A C 2.133 179.720 177.584 0.004 0.000 1.186 219 A CA 1.619 53.659 52.037 0.006 0.000 0.620 219 A CB -0.657 18.352 19.000 0.014 0.000 0.822 219 A HN 0.328 nan 8.150 nan 0.000 0.443 220 L N -0.501 120.722 121.223 0.000 0.000 2.291 220 L HA 0.001 4.422 4.340 0.135 0.000 0.214 220 L C 2.319 179.188 176.870 -0.002 0.000 1.120 220 L CA 1.736 56.576 54.840 -0.000 0.000 0.799 220 L CB -0.448 41.609 42.059 -0.004 0.000 0.925 220 L HN 0.433 nan 8.230 nan 0.000 0.446 221 R N -1.275 119.223 120.500 -0.004 0.000 2.119 221 R HA -0.033 4.388 4.340 0.135 0.000 0.222 221 R C 1.860 178.159 176.300 -0.002 0.000 1.088 221 R CA 1.263 57.360 56.100 -0.004 0.000 0.984 221 R CB 0.011 30.307 30.300 -0.006 0.000 0.884 221 R HN 0.345 nan 8.270 nan 0.000 0.447 222 V N 0.172 120.087 119.914 0.000 0.000 2.548 222 V HA -0.147 4.054 4.120 0.135 0.000 0.249 222 V C 2.284 178.379 176.094 0.002 0.000 1.055 222 V CA 1.821 64.122 62.300 0.001 0.000 1.065 222 V CB -0.085 31.740 31.823 0.004 0.000 0.681 222 V HN 0.341 nan 8.190 nan 0.000 0.462 223 S N -0.663 115.038 115.700 0.002 0.000 2.357 223 S HA -0.163 4.388 4.470 0.135 0.000 0.221 223 S C 2.042 176.643 174.600 0.001 0.000 1.031 223 S CA 1.373 59.575 58.200 0.003 0.000 0.982 223 S CB -0.244 62.959 63.200 0.004 0.000 0.853 223 S HN 0.402 nan 8.310 nan 0.000 0.458 224 M N 1.303 120.903 119.600 -0.000 0.000 2.159 224 M HA -0.074 4.487 4.480 0.135 0.000 0.263 224 M C 2.040 178.339 176.300 -0.002 0.000 1.063 224 M CA 1.652 56.951 55.300 -0.001 0.000 1.110 224 M CB -0.887 31.712 32.600 -0.002 0.000 1.374 224 M HN 0.473 nan 8.290 nan 0.000 0.411 225 E N -0.262 119.937 120.200 -0.002 0.000 2.110 225 E HA -0.207 4.224 4.350 0.135 0.000 0.193 225 E C 1.835 178.434 176.600 -0.002 0.000 0.988 225 E CA 1.039 57.438 56.400 -0.002 0.000 0.804 225 E CB 0.145 29.844 29.700 -0.002 0.000 0.745 225 E HN 0.393 nan 8.360 nan 0.000 0.458 226 E N 0.436 120.636 120.200 -0.001 0.000 2.077 226 E HA -0.207 4.224 4.350 0.135 0.000 0.193 226 E C 2.097 178.696 176.600 -0.001 0.000 0.989 226 E CA 0.988 57.387 56.400 -0.001 0.000 0.800 226 E CB -0.074 29.626 29.700 0.000 0.000 0.746 226 E HN 0.425 nan 8.360 nan 0.000 0.452 227 Q N -0.015 119.784 119.800 -0.001 0.000 2.170 227 Q HA -0.161 4.260 4.340 0.135 0.000 0.203 227 Q C 2.185 178.184 176.000 -0.002 0.000 0.976 227 Q CA 0.949 56.751 55.803 -0.001 0.000 0.858 227 Q CB -0.059 28.678 28.738 -0.001 0.000 0.907 227 Q HN -0.012 nan 8.270 nan 0.000 0.433 228 R N 0.513 121.012 120.500 -0.002 0.000 2.090 228 R HA -0.072 4.348 4.340 0.135 0.000 0.228 228 R C 2.102 178.401 176.300 -0.003 0.000 1.110 228 R CA 1.150 57.248 56.100 -0.003 0.000 0.973 228 R CB 0.067 30.365 30.300 -0.003 0.000 0.869 228 R HN 0.267 nan 8.270 nan 0.000 0.440 229 Q N -0.477 119.321 119.800 -0.003 0.000 2.084 229 Q HA -0.123 4.298 4.340 0.135 0.000 0.202 229 Q C 1.918 177.916 176.000 -0.003 0.000 0.978 229 Q CA 1.213 57.014 55.803 -0.004 0.000 0.844 229 Q CB 0.008 28.743 28.738 -0.004 0.000 0.898 229 Q HN 0.189 nan 8.270 nan 0.000 0.426 230 R N 0.171 120.669 120.500 -0.003 0.000 2.115 230 R HA -0.042 4.379 4.340 0.135 0.000 0.226 230 R C 1.948 178.247 176.300 -0.002 0.000 1.100 230 R CA 0.749 56.848 56.100 -0.002 0.000 0.980 230 R CB 0.019 30.317 30.300 -0.002 0.000 0.875 230 R HN 0.334 nan 8.270 nan 0.000 0.445 231 Q N 0.015 119.814 119.800 -0.002 0.000 2.378 231 Q HA -0.064 4.357 4.340 0.135 0.000 0.205 231 Q C 1.559 177.557 176.000 -0.003 0.000 0.954 231 Q CA 0.815 56.617 55.803 -0.002 0.000 0.901 231 Q CB 0.411 29.148 28.738 -0.002 0.000 0.981 231 Q HN 0.484 nan 8.270 nan 0.000 0.483 232 E N 0.595 120.793 120.200 -0.003 0.000 2.162 232 E HA -0.050 4.381 4.350 0.135 0.000 0.193 232 E C 1.379 177.977 176.600 -0.003 0.000 0.953 232 E CA 0.022 56.421 56.400 -0.003 0.000 0.849 232 E CB 0.388 30.086 29.700 -0.004 0.000 0.810 232 E HN 0.239 nan 8.360 nan 0.000 0.470 233 E N 0.643 120.840 120.200 -0.004 0.000 2.153 233 E HA -0.219 4.212 4.350 0.135 0.000 0.194 233 E C 1.825 178.423 176.600 -0.003 0.000 0.988 233 E CA 1.053 57.450 56.400 -0.004 0.000 0.811 233 E CB 0.090 29.787 29.700 -0.004 0.000 0.746 233 E HN 0.329 nan 8.360 nan 0.000 0.466 234 E N 0.135 120.334 120.200 -0.003 0.000 2.140 234 E HA -0.025 4.406 4.350 0.135 0.000 0.191 234 E C 1.946 178.544 176.600 -0.002 0.000 0.973 234 E CA 0.595 56.994 56.400 -0.003 0.000 0.829 234 E CB 0.085 29.784 29.700 -0.002 0.000 0.781 234 E HN 0.156 nan 8.360 nan 0.000 0.466 235 A N 1.138 123.957 122.820 -0.002 0.000 1.968 235 A HA -0.074 4.327 4.320 0.135 0.000 0.217 235 A C 2.100 179.682 177.584 -0.002 0.000 1.169 235 A CA 0.862 52.898 52.037 -0.002 0.000 0.638 235 A CB -0.247 18.751 19.000 -0.002 0.000 0.812 235 A HN 0.114 nan 8.150 nan 0.000 0.446 236 R N -1.147 119.351 120.500 -0.003 0.000 2.119 236 R HA 0.027 4.448 4.340 0.135 0.000 0.222 236 R C 2.412 178.710 176.300 -0.003 0.000 1.088 236 R CA 0.935 57.033 56.100 -0.003 0.000 0.984 236 R CB -0.217 30.081 30.300 -0.003 0.000 0.884 236 R HN 0.505 nan 8.270 nan 0.000 0.447 237 R N 0.703 121.201 120.500 -0.003 0.000 2.096 237 R HA -0.092 4.329 4.340 0.135 0.000 0.235 237 R C 1.997 178.295 176.300 -0.002 0.000 1.127 237 R CA 1.550 57.649 56.100 -0.003 0.000 0.968 237 R CB -0.107 30.191 30.300 -0.003 0.000 0.861 237 R HN 0.173 nan 8.270 nan 0.000 0.440 238 A N 0.189 123.008 122.820 -0.002 0.000 1.968 238 A HA 0.040 4.441 4.320 0.135 0.000 0.217 238 A C 2.184 179.767 177.584 -0.002 0.000 1.169 238 A CA 1.217 53.253 52.037 -0.002 0.000 0.638 238 A CB -0.358 18.641 19.000 -0.002 0.000 0.812 238 A HN 0.478 nan 8.150 nan 0.000 0.446 239 A N -0.255 122.564 122.820 -0.002 0.000 2.014 239 A HA 0.292 4.693 4.320 0.135 0.000 0.218 239 A C 2.359 179.942 177.584 -0.002 0.000 1.163 239 A CA 1.639 53.675 52.037 -0.002 0.000 0.652 239 A CB -0.640 18.359 19.000 -0.002 0.000 0.808 239 A HN 0.850 nan 8.150 nan 0.000 0.449 240 A N -0.117 122.701 122.820 -0.002 0.000 1.874 240 A HA 0.307 4.708 4.320 0.135 0.000 0.214 240 A C 2.459 180.042 177.584 -0.002 0.000 1.189 240 A CA 1.566 53.602 52.037 -0.002 0.000 0.615 240 A CB -0.949 18.050 19.000 -0.002 0.000 0.830 240 A HN 0.960 nan 8.150 nan 0.000 0.443 241 A N -0.769 122.050 122.820 -0.002 0.000 1.972 241 A HA -0.096 4.305 4.320 0.135 0.000 0.219 241 A C 2.430 180.013 177.584 -0.001 0.000 1.169 241 A CA 2.162 54.198 52.037 -0.001 0.000 0.635 241 A CB -0.689 18.310 19.000 -0.001 0.000 0.810 241 A HN 0.544 nan 8.150 nan 0.000 0.446 242 S N -0.840 114.859 115.700 -0.001 0.000 2.425 242 S HA 0.170 4.721 4.470 0.135 0.000 0.225 242 S C 2.094 176.693 174.600 -0.001 0.000 1.024 242 S CA 1.070 59.270 58.200 -0.001 0.000 0.951 242 S CB -0.374 62.825 63.200 -0.001 0.000 0.796 242 S HN 0.756 nan 8.310 nan 0.000 0.498 243 A N 1.288 124.107 122.820 -0.001 0.000 2.019 243 A HA 0.194 4.595 4.320 0.135 0.000 0.219 243 A C 2.347 179.930 177.584 -0.001 0.000 1.164 243 A CA 1.654 53.690 52.037 -0.001 0.000 0.644 243 A CB -1.127 17.872 19.000 -0.001 0.000 0.805 243 A HN 0.723 nan 8.150 nan 0.000 0.449 244 A N -0.466 122.353 122.820 -0.001 0.000 2.019 244 A HA -0.123 4.278 4.320 0.135 0.000 0.219 244 A C 1.965 179.548 177.584 -0.001 0.000 1.164 244 A CA 1.521 53.558 52.037 -0.001 0.000 0.644 244 A CB -0.273 18.726 19.000 -0.001 0.000 0.805 244 A HN 0.550 nan 8.150 nan 0.000 0.449 245 E N -0.694 119.506 120.200 -0.001 0.000 2.042 245 E HA 0.110 4.541 4.350 0.135 0.000 0.189 245 E C 0.880 177.480 176.600 -0.001 0.000 0.974 245 E CA 1.188 57.588 56.400 -0.001 0.000 0.806 245 E CB -0.059 29.641 29.700 -0.001 0.000 0.769 245 E HN 0.473 nan 8.360 nan 0.000 0.451 246 A N -0.049 122.771 122.820 -0.001 0.000 3.415 246 A HA 0.536 4.937 4.320 0.135 0.000 0.244 246 A C 0.498 178.082 177.584 -0.001 0.000 0.988 246 A CA 0.291 52.328 52.037 -0.001 0.000 0.991 246 A CB 0.468 19.467 19.000 -0.001 0.000 1.240 246 A HN 0.229 nan 8.150 nan 0.000 0.541 247 G N 0.008 108.808 108.800 -0.001 0.000 2.625 247 G HA2 0.321 4.362 3.960 0.135 0.000 0.215 247 G HA3 0.321 4.362 3.960 0.135 0.000 0.215 247 G C 0.553 175.453 174.900 -0.001 0.000 1.465 247 G CA 0.638 45.738 45.100 -0.001 0.000 0.567 247 G HN 0.881 nan 8.290 nan 0.000 1.088 248 I N -0.284 120.286 120.570 -0.001 0.000 3.376 248 I HA 0.756 5.007 4.170 0.135 0.000 0.347 248 I C 0.486 176.603 176.117 -0.001 0.000 1.453 248 I CA -0.864 60.436 61.300 -0.001 0.000 1.044 248 I CB 1.294 39.294 38.000 -0.001 0.000 1.668 248 I HN 0.047 nan 8.210 nan 0.000 0.490 249 A N 2.494 125.314 122.820 -0.001 0.000 2.923 249 A HA 0.617 5.018 4.320 0.135 0.000 0.306 249 A C 0.468 178.052 177.584 -0.000 0.000 1.542 249 A CA -0.041 51.995 52.037 -0.001 0.000 1.225 249 A CB -0.763 18.237 19.000 -0.001 0.000 1.147 249 A HN 0.601 nan 8.150 nan 0.000 0.542 250 T N -1.342 113.211 114.554 -0.000 0.000 2.991 250 T HA 0.515 4.946 4.350 0.135 0.000 0.303 250 T C -0.313 174.387 174.700 -0.000 0.000 1.015 250 T CA -0.224 61.876 62.100 -0.000 0.000 1.007 250 T CB 1.049 69.917 68.868 -0.000 0.000 1.034 250 T HN 0.583 nan 8.240 nan 0.000 0.446 251 T N 0.892 115.445 114.554 -0.000 0.000 3.316 251 T HA 0.702 5.133 4.350 0.135 0.000 0.341 251 T C 0.804 175.504 174.700 -0.000 0.000 1.397 251 T CA 0.054 62.154 62.100 -0.000 0.000 1.085 251 T CB -0.013 68.855 68.868 -0.000 0.000 1.160 251 T HN 1.335 nan 8.240 nan 0.000 0.694 252 G N 1.332 110.132 108.800 -0.000 0.000 2.539 252 G HA2 0.557 4.598 3.960 0.135 0.000 0.138 252 G HA3 0.557 4.598 3.960 0.135 0.000 0.138 252 G C -1.284 173.616 174.900 0.000 0.000 1.148 252 G CA -0.677 44.423 45.100 -0.000 0.000 1.057 252 G HN 0.572 nan 8.290 nan 0.000 0.511 253 T N 1.039 115.594 114.554 0.000 0.000 3.483 253 T HA 0.543 4.974 4.350 0.135 0.000 0.329 253 T C -1.171 173.529 174.700 0.000 0.000 1.014 253 T CA -0.446 61.654 62.100 0.000 0.000 1.056 253 T CB 1.751 70.619 68.868 0.000 0.000 1.090 253 T HN 0.449 nan 8.240 nan 0.000 0.460 254 E N 1.592 121.793 120.200 0.000 0.000 4.017 254 E HA 0.133 4.563 4.350 0.135 0.000 0.205 254 E C -0.758 175.842 176.600 0.000 0.000 1.054 254 E CA -0.314 56.086 56.400 0.000 0.000 1.398 254 E CB 0.591 30.291 29.700 0.000 0.000 1.164 254 E HN 0.441 nan 8.360 nan 0.000 0.445 255 D N 0.938 121.339 120.400 0.000 0.000 3.068 255 D HA 0.054 4.774 4.640 0.135 0.000 0.327 255 D C 0.942 177.242 176.300 0.001 0.000 1.361 255 D CA 0.165 54.165 54.000 0.000 0.000 0.877 255 D CB 0.931 41.731 40.800 0.000 0.000 1.088 255 D HN 0.167 nan 8.370 nan 0.000 0.489 256 S N -1.349 114.352 115.700 0.001 0.000 2.539 256 S HA 0.003 4.554 4.470 0.135 0.000 0.226 256 S C 1.305 175.906 174.600 0.002 0.000 1.054 256 S CA -0.168 58.033 58.200 0.002 0.000 0.910 256 S CB 0.686 63.887 63.200 0.002 0.000 0.818 256 S HN 0.002 nan 8.310 nan 0.000 0.490 257 D N 2.719 123.120 120.400 0.002 0.000 2.123 257 D HA -0.114 4.607 4.640 0.135 0.000 0.196 257 D C 0.865 177.166 176.300 0.002 0.000 0.992 257 D CA 1.656 55.657 54.000 0.002 0.000 0.833 257 D CB -0.323 40.478 40.800 0.001 0.000 0.954 257 D HN 0.517 nan 8.370 nan 0.000 0.455 258 D N 0.523 120.924 120.400 0.002 0.000 2.234 258 D HA 0.005 4.726 4.640 0.135 0.000 0.205 258 D C 2.014 178.315 176.300 0.003 0.000 0.962 258 D CA 0.831 54.832 54.000 0.002 0.000 0.855 258 D CB 0.007 40.808 40.800 0.001 0.000 0.951 258 D HN 0.097 nan 8.370 nan 0.000 0.500 259 A N 0.485 123.306 122.820 0.003 0.000 1.933 259 A HA -0.112 4.289 4.320 0.135 0.000 0.218 259 A C 1.996 179.584 177.584 0.005 0.000 1.175 259 A CA 0.834 52.874 52.037 0.004 0.000 0.628 259 A CB -0.593 18.409 19.000 0.003 0.000 0.814 259 A HN 0.241 nan 8.150 nan 0.000 0.444 260 L N -1.040 120.186 121.223 0.005 0.000 2.156 260 L HA 0.008 4.429 4.340 0.135 0.000 0.208 260 L C 2.220 179.093 176.870 0.006 0.000 1.095 260 L CA 1.450 56.293 54.840 0.005 0.000 0.770 260 L CB -0.277 41.785 42.059 0.004 0.000 0.914 260 L HN 0.435 nan 8.230 nan 0.000 0.439 261 L N -1.374 119.852 121.223 0.005 0.000 2.131 261 L HA -0.086 4.335 4.340 0.135 0.000 0.206 261 L C 2.335 179.210 176.870 0.008 0.000 1.087 261 L CA 1.375 56.219 54.840 0.006 0.000 0.767 261 L CB -0.386 41.675 42.059 0.004 0.000 0.917 261 L HN 0.060 nan 8.230 nan 0.000 0.441 262 K N -0.726 119.678 120.400 0.008 0.000 2.044 262 K HA -0.062 4.339 4.320 0.135 0.000 0.204 262 K C 2.077 178.686 176.600 0.015 0.000 1.045 262 K CA 1.709 58.002 56.287 0.009 0.000 0.951 262 K CB -0.397 32.107 32.500 0.006 0.000 0.738 262 K HN 0.321 nan 8.250 nan 0.000 0.443 263 M N 0.994 120.602 119.600 0.013 0.000 2.108 263 M HA -0.168 4.393 4.480 0.135 0.000 0.261 263 M C 1.761 178.072 176.300 0.019 0.000 1.066 263 M CA 1.739 57.049 55.300 0.016 0.000 1.107 263 M CB -0.168 32.439 32.600 0.012 0.000 1.356 263 M HN 0.026 nan 8.290 nan 0.000 0.406 264 T N 0.258 114.820 114.554 0.015 0.000 2.821 264 T HA -0.092 4.339 4.350 0.135 0.000 0.267 264 T C 1.525 176.236 174.700 0.019 0.000 1.046 264 T CA 1.312 63.420 62.100 0.014 0.000 1.139 264 T CB -0.196 68.677 68.868 0.010 0.000 0.871 264 T HN 0.348 nan 8.240 nan 0.000 0.454 265 I N 0.561 121.144 120.570 0.021 0.000 3.030 265 I HA 0.128 4.379 4.170 0.135 0.000 0.270 265 I C 2.378 178.521 176.117 0.044 0.000 1.211 265 I CA 0.439 61.755 61.300 0.027 0.000 1.479 265 I CB -0.234 37.778 38.000 0.020 0.000 1.105 265 I HN 0.068 nan 8.210 nan 0.000 0.447 266 S N -0.205 115.522 115.700 0.045 0.000 2.368 266 S HA -0.174 4.377 4.470 0.135 0.000 0.224 266 S C 1.911 176.573 174.600 0.103 0.000 1.029 266 S CA 1.416 59.658 58.200 0.070 0.000 0.988 266 S CB -0.112 63.119 63.200 0.051 0.000 0.838 266 S HN 0.582 nan 8.310 nan 0.000 0.462 267 Q N -0.249 119.591 119.800 0.065 0.000 2.269 267 Q HA 0.075 4.495 4.340 0.135 0.000 0.201 267 Q C 2.343 178.360 176.000 0.028 0.000 0.946 267 Q CA 0.694 56.526 55.803 0.048 0.000 0.877 267 Q CB -0.020 28.733 28.738 0.025 0.000 0.963 267 Q HN 0.628 nan 8.270 nan 0.000 0.472 268 Q N 0.478 120.297 119.800 0.031 0.000 2.123 268 Q HA -0.102 4.319 4.340 0.135 0.000 0.196 268 Q C 1.826 177.845 176.000 0.031 0.000 0.958 268 Q CA 0.704 56.517 55.803 0.017 0.000 0.841 268 Q CB 0.191 28.938 28.738 0.015 0.000 0.915 268 Q HN 0.307 nan 8.270 nan 0.000 0.455 269 E N -0.422 119.817 120.200 0.064 0.000 2.152 269 E HA -0.120 4.311 4.350 0.135 0.000 0.192 269 E C -0.432 176.273 176.600 0.175 0.000 0.983 269 E CA 0.547 57.002 56.400 0.092 0.000 0.818 269 E CB 0.378 30.130 29.700 0.087 0.000 0.758 269 E HN 0.077 nan 8.360 nan 0.000 0.467 270 F N -0.450 119.492 119.950 -0.013 0.000 2.931 270 F HA 0.408 4.925 4.527 -0.016 0.000 0.375 270 F C 0.094 175.886 175.800 -0.013 0.000 1.243 270 F CA -0.238 57.753 58.000 -0.015 0.000 1.206 270 F CB 1.133 40.126 39.000 -0.012 0.000 1.643 270 F HN -0.029 nan 8.300 nan 0.000 0.593 271 G N 3.565 112.185 108.800 -0.300 0.000 2.789 271 G HA2 0.181 4.222 3.960 0.135 0.000 0.164 271 G HA3 0.181 4.222 3.960 0.135 0.000 0.164 271 G C -0.229 174.512 174.900 -0.264 0.000 1.279 271 G CA -0.509 44.441 45.100 -0.249 0.000 0.741 271 G HN 0.180 nan 8.290 nan 0.000 0.685 272 R N 1.397 121.792 120.500 -0.176 0.000 2.254 272 R HA 0.529 4.950 4.340 0.135 0.000 0.318 272 R C -0.688 175.517 176.300 -0.158 0.000 1.031 272 R CA 0.247 56.260 56.100 -0.145 0.000 0.905 272 R CB 0.990 31.235 30.300 -0.091 0.000 1.050 272 R HN 0.247 nan 8.270 nan 0.000 0.456 273 T N 0.717 115.176 114.554 -0.158 0.000 3.604 273 T HA 0.112 4.543 4.350 0.135 0.000 0.305 273 T C 0.714 175.354 174.700 -0.100 0.000 0.978 273 T CA -0.360 61.657 62.100 -0.139 0.000 0.999 273 T CB 1.089 69.846 68.868 -0.185 0.000 1.204 273 T HN 0.724 nan 8.240 nan 0.000 0.476 274 G N 2.241 110.991 108.800 -0.083 0.000 3.591 274 G HA2 0.538 4.579 3.960 0.135 0.000 0.282 274 G HA3 0.538 4.579 3.960 0.135 0.000 0.282 274 G C -0.061 174.808 174.900 -0.051 0.000 1.238 274 G CA -0.384 44.680 45.100 -0.061 0.000 0.993 274 G HN 0.528 nan 8.290 nan 0.000 0.542 275 L N -4.456 116.732 121.223 -0.059 0.000 2.731 275 L HA 0.531 4.952 4.340 0.135 0.000 0.256 275 L C -2.863 173.967 176.870 -0.067 0.000 0.947 275 L CA -2.011 52.799 54.840 -0.049 0.000 0.914 275 L CB 1.210 43.244 42.059 -0.041 0.000 1.470 275 L HN -0.235 nan 8.230 nan 0.000 0.421 276 P HA 0.118 nan 4.420 nan 0.000 0.235 276 P C -0.708 176.543 177.300 -0.081 0.000 1.765 276 P CA 0.193 63.233 63.100 -0.100 0.000 1.034 276 P CB -0.070 31.602 31.700 -0.047 0.000 1.984 277 D N 0.828 121.180 120.400 -0.081 0.000 2.382 277 D HA 0.075 4.796 4.640 0.135 0.000 0.240 277 D C 1.202 177.468 176.300 -0.056 0.000 1.146 277 D CA -0.022 53.945 54.000 -0.055 0.000 0.897 277 D CB 1.249 42.016 40.800 -0.054 0.000 1.197 277 D HN 0.115 nan 8.370 nan 0.000 0.432 278 L N 1.381 122.587 121.223 -0.028 0.000 2.609 278 L HA -0.033 4.388 4.340 0.135 0.000 0.230 278 L C 2.393 179.257 176.870 -0.009 0.000 1.064 278 L CA 0.122 54.953 54.840 -0.015 0.000 0.873 278 L CB -0.175 41.887 42.059 0.006 0.000 1.139 278 L HN 0.377 nan 8.230 nan 0.000 0.490 279 S N -0.848 114.847 115.700 -0.008 0.000 2.419 279 S HA -0.146 4.405 4.470 0.135 0.000 0.233 279 S C 1.928 176.527 174.600 -0.002 0.000 1.016 279 S CA 1.510 59.708 58.200 -0.003 0.000 0.974 279 S CB -0.352 62.845 63.200 -0.004 0.000 0.786 279 S HN 0.321 nan 8.310 nan 0.000 0.492 280 S N 1.153 116.848 115.700 -0.009 0.000 2.436 280 S HA 0.289 4.840 4.470 0.135 0.000 0.228 280 S C 0.665 175.266 174.600 0.002 0.000 1.014 280 S CA 0.458 58.657 58.200 -0.001 0.000 0.950 280 S CB -0.345 62.848 63.200 -0.013 0.000 0.784 280 S HN 0.507 nan 8.310 nan 0.000 0.504 281 M N 2.533 122.128 119.600 -0.008 0.000 2.144 281 M HA 0.177 4.738 4.480 0.135 0.000 0.356 281 M C 0.905 177.212 176.300 0.011 0.000 1.217 281 M CA -0.413 54.886 55.300 -0.002 0.000 1.087 281 M CB 1.218 33.807 32.600 -0.017 0.000 1.609 281 M HN 0.219 nan 8.290 nan 0.000 0.467 282 T N -0.925 113.639 114.554 0.016 0.000 3.092 282 T HA 0.126 4.557 4.350 0.135 0.000 0.374 282 T C 0.942 175.655 174.700 0.022 0.000 1.190 282 T CA -0.127 61.983 62.100 0.017 0.000 1.021 282 T CB 0.374 69.252 68.868 0.016 0.000 1.556 282 T HN 0.726 nan 8.240 nan 0.000 0.540 283 E N 0.184 120.396 120.200 0.020 0.000 2.216 283 E HA -0.064 4.367 4.350 0.135 0.000 0.192 283 E C 2.276 178.893 176.600 0.027 0.000 0.988 283 E CA 0.719 57.133 56.400 0.023 0.000 0.834 283 E CB 0.080 29.791 29.700 0.017 0.000 0.772 283 E HN 0.656 nan 8.360 nan 0.000 0.479 284 E N 0.025 120.240 120.200 0.026 0.000 2.216 284 E HA -0.103 4.328 4.350 0.135 0.000 0.192 284 E C 1.730 178.353 176.600 0.039 0.000 0.973 284 E CA 0.337 56.755 56.400 0.029 0.000 0.851 284 E CB 0.169 29.882 29.700 0.021 0.000 0.804 284 E HN 0.064 nan 8.360 nan 0.000 0.477 285 E N 1.668 121.889 120.200 0.036 0.000 2.072 285 E HA -0.163 4.268 4.350 0.135 0.000 0.191 285 E C 2.018 178.656 176.600 0.063 0.000 0.985 285 E CA 1.243 57.668 56.400 0.041 0.000 0.801 285 E CB 0.120 29.834 29.700 0.024 0.000 0.750 285 E HN 0.164 nan 8.360 nan 0.000 0.452 286 Q N -0.349 119.487 119.800 0.060 0.000 2.119 286 Q HA -0.092 4.328 4.340 0.135 0.000 0.201 286 Q C 2.268 178.340 176.000 0.119 0.000 0.972 286 Q CA 1.110 56.969 55.803 0.095 0.000 0.847 286 Q CB -0.040 28.738 28.738 0.066 0.000 0.903 286 Q HN 0.383 nan 8.270 nan 0.000 0.433 287 I N 0.400 121.017 120.570 0.079 0.000 2.394 287 I HA -0.240 4.011 4.170 0.135 0.000 0.251 287 I C 2.247 178.410 176.117 0.076 0.000 1.136 287 I CA 0.677 62.015 61.300 0.064 0.000 1.425 287 I CB -0.191 37.834 38.000 0.042 0.000 1.079 287 I HN 0.147 nan 8.210 nan 0.000 0.425 288 A N -0.216 122.658 122.820 0.091 0.000 1.972 288 A HA -0.275 4.126 4.320 0.135 0.000 0.219 288 A C 2.181 179.859 177.584 0.156 0.000 1.169 288 A CA 1.518 53.615 52.037 0.099 0.000 0.635 288 A CB -0.713 18.342 19.000 0.091 0.000 0.810 288 A HN 0.500 nan 8.150 nan 0.000 0.446 289 Y N -0.119 120.189 120.300 0.013 0.000 2.314 289 Y HA 0.223 4.864 4.550 0.152 0.000 0.294 289 Y C 2.613 178.521 175.900 0.013 0.000 1.119 289 Y CA 0.487 58.595 58.100 0.013 0.000 1.179 289 Y CB -0.485 37.982 38.460 0.012 0.000 1.025 289 Y HN 0.278 nan 8.280 nan 0.000 0.541 290 A N -0.255 122.586 122.820 0.035 0.000 1.968 290 A HA -0.117 4.284 4.320 0.135 0.000 0.217 290 A C 2.221 179.776 177.584 -0.049 0.000 1.169 290 A CA 1.584 53.593 52.037 -0.046 0.000 0.638 290 A CB -0.604 18.408 19.000 0.020 0.000 0.812 290 A HN 0.482 nan 8.150 nan 0.000 0.446 291 M N -1.346 118.247 119.600 -0.011 0.000 2.288 291 M HA -0.104 4.457 4.480 0.135 0.000 0.266 291 M C 2.379 178.666 176.300 -0.022 0.000 1.072 291 M CA 1.444 56.739 55.300 -0.008 0.000 1.132 291 M CB -0.202 32.406 32.600 0.014 0.000 1.386 291 M HN 0.638 nan 8.290 nan 0.000 0.432 292 Q N 0.784 120.565 119.800 -0.032 0.000 2.167 292 Q HA -0.118 4.303 4.340 0.135 0.000 0.202 292 Q C 1.799 177.751 176.000 -0.080 0.000 0.970 292 Q CA 1.397 57.177 55.803 -0.038 0.000 0.855 292 Q CB 0.088 28.817 28.738 -0.015 0.000 0.911 292 Q HN 0.489 nan 8.270 nan 0.000 0.438 293 M N -0.818 118.698 119.600 -0.140 0.000 2.349 293 M HA -0.036 4.525 4.480 0.135 0.000 0.266 293 M C 2.034 178.295 176.300 -0.064 0.000 1.076 293 M CA 0.895 56.114 55.300 -0.135 0.000 1.126 293 M CB 0.396 32.870 32.600 -0.211 0.000 1.392 293 M HN 0.064 nan 8.290 nan 0.000 0.440 294 S N 0.570 116.241 115.700 -0.048 0.000 2.387 294 S HA 0.012 4.563 4.470 0.135 0.000 0.226 294 S C 1.824 176.419 174.600 -0.008 0.000 1.026 294 S CA 1.004 59.193 58.200 -0.019 0.000 0.972 294 S CB -0.113 63.078 63.200 -0.014 0.000 0.814 294 S HN 0.391 nan 8.310 nan 0.000 0.477 295 L N -0.019 121.197 121.223 -0.011 0.000 2.362 295 L HA 0.238 4.658 4.340 0.135 0.000 0.204 295 L C 1.305 178.174 176.870 -0.002 0.000 1.060 295 L CA 0.602 55.441 54.840 -0.001 0.000 0.827 295 L CB 0.189 42.250 42.059 0.003 0.000 1.027 295 L HN 0.123 nan 8.230 nan 0.000 0.474 296 Q N 0.282 120.076 119.800 -0.011 0.000 2.404 296 Q HA 0.303 4.724 4.340 0.135 0.000 0.368 296 Q C 0.060 176.046 176.000 -0.023 0.000 0.939 296 Q CA 0.025 55.823 55.803 -0.009 0.000 1.099 296 Q CB 1.199 29.935 28.738 -0.005 0.000 1.284 296 Q HN 0.334 nan 8.270 nan 0.000 0.421 297 G N -0.711 108.076 108.800 -0.022 0.000 5.253 297 G HA2 0.285 4.325 3.960 0.135 0.000 0.238 297 G HA3 0.285 4.325 3.960 0.135 0.000 0.238 297 G C 0.199 175.100 174.900 0.002 0.000 0.867 297 G CA -0.092 44.989 45.100 -0.032 0.000 0.717 297 G HN 0.208 nan 8.290 nan 0.000 0.405 298 A N 0.697 123.530 122.820 0.022 0.000 3.163 298 A HA 0.496 4.896 4.320 0.135 0.000 0.283 298 A C 0.437 178.067 177.584 0.077 0.000 1.412 298 A CA -0.213 51.861 52.037 0.062 0.000 1.053 298 A CB -0.051 18.977 19.000 0.046 0.000 1.082 298 A HN 0.180 nan 8.150 nan 0.000 0.639 299 E N 0.035 120.263 120.200 0.046 0.000 1.964 299 E HA 0.226 4.657 4.350 0.135 0.000 0.264 299 E C -0.650 175.961 176.600 0.019 0.000 1.120 299 E CA -0.042 56.373 56.400 0.024 0.000 1.061 299 E CB 0.161 29.846 29.700 -0.026 0.000 1.190 299 E HN 0.622 nan 8.360 nan 0.000 0.459 300 F N 0.197 120.142 119.950 -0.010 0.000 2.463 300 F HA 0.360 4.968 4.527 0.135 0.000 0.271 300 F C 1.375 177.171 175.800 -0.006 0.000 0.888 300 F CA 1.052 59.048 58.000 -0.008 0.000 1.149 300 F CB 0.542 39.537 39.000 -0.009 0.000 1.071 300 F HN 0.443 nan 8.300 nan 0.000 0.802 301 G N -0.360 108.616 108.800 0.293 0.000 2.104 301 G HA2 0.039 4.080 3.960 0.135 0.000 0.055 301 G HA3 0.039 4.080 3.960 0.135 0.000 0.055 301 G C -0.655 174.295 174.900 0.084 0.000 0.815 301 G CA -0.321 44.873 45.100 0.158 0.000 1.125 301 G HN 0.028 nan 8.290 nan 0.000 0.379 302 Q N 0.417 120.246 119.800 0.047 0.000 2.409 302 Q HA 0.620 5.040 4.340 0.135 0.000 0.345 302 Q C 0.611 176.587 176.000 -0.041 0.000 0.847 302 Q CA 0.411 56.214 55.803 -0.000 0.000 1.092 302 Q CB 1.164 29.907 28.738 0.009 0.000 1.377 302 Q HN 0.749 nan 8.270 nan 0.000 0.399 303 A N 0.445 123.202 122.820 -0.105 0.000 1.964 303 A HA 0.245 4.646 4.320 0.135 0.000 0.198 303 A C 0.273 177.726 177.584 -0.219 0.000 1.599 303 A CA 0.283 52.225 52.037 -0.159 0.000 0.968 303 A CB 0.846 19.724 19.000 -0.203 0.000 1.029 303 A HN 0.230 nan 8.150 nan 0.000 0.508 304 E N 0.628 120.624 120.200 -0.339 0.000 2.404 304 E HA 0.454 4.885 4.350 0.135 0.000 0.298 304 E C -1.624 174.824 176.600 -0.253 0.000 0.908 304 E CA -0.036 56.191 56.400 -0.289 0.000 0.808 304 E CB 1.309 30.795 29.700 -0.357 0.000 1.380 304 E HN 0.436 nan 8.360 nan 0.000 0.392 305 S N 1.916 117.544 115.700 -0.120 0.000 2.537 305 S HA 0.909 5.460 4.470 0.135 0.000 0.270 305 S C -0.809 173.775 174.600 -0.026 0.000 1.142 305 S CA -0.567 57.605 58.200 -0.046 0.000 0.870 305 S CB 1.878 65.073 63.200 -0.009 0.000 1.112 305 S HN 0.482 nan 8.310 nan 0.000 0.466 306 A N 0.000 122.816 122.820 -0.007 0.000 2.254 306 A HA 0.000 4.401 4.320 0.135 0.000 0.244 306 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 306 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486