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 1u0s_1_A DATA FIRST_RESID 175 DATA SEQUENCE GFKTFYIKVI LKEGTQLKSA RIYLVFHKLE ELKCEVVRTI PSVEEIEEEK DATA SEQUENCE FENEVELFVI SPVDLEKLSE ALSSIADIER VIIKEV 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 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G C 0.000 174.851 174.900 -0.082 0.000 0.946 175 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 176 F N 0.611 120.547 119.950 -0.024 0.000 2.331 176 F HA 0.534 5.061 4.527 -0.000 0.000 0.293 176 F C 1.164 176.933 175.800 -0.052 0.000 1.277 176 F CA -0.118 57.867 58.000 -0.025 0.000 1.204 176 F CB 0.870 39.852 39.000 -0.030 0.000 1.374 176 F HN -0.175 nan 8.300 nan 0.000 0.520 177 K N -0.353 120.151 120.400 0.173 0.000 2.477 177 K HA 0.373 4.693 4.320 -0.001 0.000 0.255 177 K C -1.296 175.179 176.600 -0.208 0.000 0.952 177 K CA -0.881 55.353 56.287 -0.087 0.000 0.826 177 K CB 2.285 34.668 32.500 -0.195 0.000 1.331 177 K HN 0.574 nan 8.250 nan 0.000 0.437 178 T N -0.808 113.522 114.554 -0.374 0.000 2.797 178 T HA 0.668 5.018 4.350 -0.001 0.000 0.279 178 T C -0.577 173.859 174.700 -0.440 0.000 0.991 178 T CA -0.652 61.223 62.100 -0.374 0.000 0.979 178 T CB 0.247 68.972 68.868 -0.238 0.000 0.943 178 T HN 0.269 nan 8.240 nan 0.000 0.444 179 F N 1.612 121.507 119.950 -0.093 0.000 2.551 179 F HA 0.501 5.028 4.527 -0.001 0.000 0.316 179 F C -0.512 175.415 175.800 0.211 0.000 1.089 179 F CA -1.441 56.600 58.000 0.068 0.000 0.915 179 F CB 1.841 40.825 39.000 -0.027 0.000 1.186 179 F HN 0.723 nan 8.300 nan 0.000 0.456 180 Y N 4.227 124.754 120.300 0.379 0.000 2.320 180 Y HA 0.755 5.304 4.550 -0.001 0.000 0.334 180 Y C -1.115 174.891 175.900 0.178 0.000 1.055 180 Y CA -1.106 57.173 58.100 0.298 0.000 1.143 180 Y CB 0.663 39.231 38.460 0.180 0.000 1.193 180 Y HN 0.446 nan 8.280 nan 0.000 0.477 181 I N 6.447 126.639 120.570 -0.630 0.000 2.533 181 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 181 I C -1.163 174.528 176.117 -0.710 0.000 1.056 181 I CA -1.056 59.917 61.300 -0.546 0.000 1.057 181 I CB 2.214 40.037 38.000 -0.295 0.000 1.240 181 I HN 0.537 nan 8.210 nan 0.000 0.423 182 K N 5.547 125.650 120.400 -0.494 0.000 2.502 182 K HA 0.596 4.915 4.320 -0.001 0.000 0.254 182 K C -1.625 174.890 176.600 -0.141 0.000 0.947 182 K CA -0.481 55.638 56.287 -0.281 0.000 0.834 182 K CB 1.734 34.159 32.500 -0.125 0.000 1.112 182 K HN 0.398 nan 8.250 nan 0.000 0.427 183 V N 6.467 126.314 119.914 -0.113 0.000 2.383 183 V HA 0.391 4.510 4.120 -0.001 0.000 0.275 183 V C -0.068 176.017 176.094 -0.014 0.000 1.036 183 V CA -0.589 61.672 62.300 -0.065 0.000 0.889 183 V CB 0.967 32.748 31.823 -0.069 0.000 0.985 183 V HN 0.698 nan 8.190 nan 0.000 0.459 184 I N 6.297 126.871 120.570 0.006 0.000 2.362 184 I HA 0.438 4.607 4.170 -0.001 0.000 0.289 184 I C -0.354 175.791 176.117 0.047 0.000 0.994 184 I CA -0.323 60.999 61.300 0.036 0.000 1.158 184 I CB 1.482 39.502 38.000 0.033 0.000 1.315 184 I HN 0.364 nan 8.210 nan 0.000 0.451 185 L N 5.810 127.079 121.223 0.076 0.000 2.344 185 L HA 0.479 4.819 4.340 -0.001 0.000 0.272 185 L C 0.425 177.331 176.870 0.061 0.000 1.035 185 L CA -0.984 53.902 54.840 0.077 0.000 0.807 185 L CB 1.136 43.267 42.059 0.120 0.000 1.237 185 L HN 0.517 nan 8.230 nan 0.000 0.442 186 K N 1.357 121.784 120.400 0.046 0.000 2.276 186 K HA -0.018 4.301 4.320 -0.001 0.000 0.259 186 K C 0.813 177.432 176.600 0.032 0.000 1.001 186 K CA -0.010 56.297 56.287 0.034 0.000 0.927 186 K CB 1.117 33.632 32.500 0.025 0.000 0.969 186 K HN 0.530 nan 8.250 nan 0.000 0.490 187 E N 2.517 122.731 120.200 0.024 0.000 2.065 187 E HA -0.171 4.179 4.350 -0.001 0.000 0.201 187 E C 1.534 178.138 176.600 0.007 0.000 1.016 187 E CA 2.191 58.601 56.400 0.016 0.000 0.818 187 E CB -0.607 29.100 29.700 0.011 0.000 0.749 187 E HN 0.872 nan 8.360 nan 0.000 0.453 188 G N -0.195 108.609 108.800 0.007 0.000 2.744 188 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.211 188 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.211 188 G C 0.335 175.237 174.900 0.003 0.000 1.143 188 G CA 0.493 45.594 45.100 0.002 0.000 0.788 188 G HN 0.160 nan 8.290 nan 0.000 0.534 189 T N 2.028 116.589 114.554 0.013 0.000 2.656 189 T HA 0.003 4.353 4.350 -0.001 0.000 0.258 189 T C 0.352 175.058 174.700 0.010 0.000 1.020 189 T CA 0.766 62.879 62.100 0.021 0.000 1.191 189 T CB 0.228 69.122 68.868 0.044 0.000 1.004 189 T HN 0.417 nan 8.240 nan 0.000 0.498 190 Q N 2.192 121.998 119.800 0.011 0.000 2.230 190 Q HA 0.469 4.808 4.340 -0.001 0.000 0.248 190 Q C 0.612 176.620 176.000 0.013 0.000 0.915 190 Q CA -0.915 54.890 55.803 0.003 0.000 0.900 190 Q CB 0.943 29.682 28.738 0.001 0.000 1.229 190 Q HN 0.609 nan 8.270 nan 0.000 0.439 191 L N 1.816 123.041 121.223 0.003 0.000 3.677 191 L HA -0.345 3.995 4.340 -0.001 0.000 0.464 191 L C 1.667 178.567 176.870 0.051 0.000 1.278 191 L CA 0.321 55.170 54.840 0.016 0.000 0.806 191 L CB -1.267 40.803 42.059 0.018 0.000 1.610 191 L HN 0.840 nan 8.230 nan 0.000 0.867 192 K N -0.571 119.858 120.400 0.048 0.000 2.113 192 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 192 K C 1.852 178.615 176.600 0.271 0.000 1.047 192 K CA 2.000 58.373 56.287 0.143 0.000 0.928 192 K CB -0.339 32.202 32.500 0.068 0.000 0.716 192 K HN 0.658 nan 8.250 nan 0.000 0.446 193 S N 1.217 117.045 115.700 0.213 0.000 2.402 193 S HA -0.009 4.460 4.470 -0.001 0.000 0.229 193 S C 2.356 177.060 174.600 0.174 0.000 1.021 193 S CA 0.721 59.060 58.200 0.231 0.000 0.974 193 S CB -0.263 63.025 63.200 0.146 0.000 0.800 193 S HN 0.475 nan 8.310 nan 0.000 0.484 194 A N 2.032 124.931 122.820 0.131 0.000 1.930 194 A HA 0.165 4.485 4.320 -0.001 0.000 0.215 194 A C 2.247 179.939 177.584 0.180 0.000 1.176 194 A CA 1.290 53.410 52.037 0.138 0.000 0.632 194 A CB -0.605 18.435 19.000 0.067 0.000 0.819 194 A HN 0.459 nan 8.150 nan 0.000 0.445 195 R N 0.291 120.880 120.500 0.148 0.000 2.081 195 R HA -0.038 4.302 4.340 -0.001 0.000 0.235 195 R C 1.648 178.036 176.300 0.146 0.000 1.131 195 R CA 1.649 57.827 56.100 0.129 0.000 0.960 195 R CB -0.543 29.826 30.300 0.116 0.000 0.856 195 R HN 0.419 nan 8.270 nan 0.000 0.436 196 I N 0.170 120.851 120.570 0.185 0.000 2.394 196 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 196 I C 1.943 178.214 176.117 0.258 0.000 1.136 196 I CA 1.030 62.445 61.300 0.191 0.000 1.425 196 I CB -1.167 36.919 38.000 0.143 0.000 1.079 196 I HN 0.197 nan 8.210 nan 0.000 0.425 197 Y N 1.871 122.239 120.300 0.114 0.000 2.207 197 Y HA -0.212 4.337 4.550 -0.001 0.000 0.287 197 Y C 2.443 178.451 175.900 0.180 0.000 1.156 197 Y CA 1.540 59.701 58.100 0.101 0.000 1.182 197 Y CB -0.443 38.029 38.460 0.020 0.000 0.979 197 Y HN 0.041 nan 8.280 nan 0.000 0.521 198 L N -1.204 120.028 121.223 0.015 0.000 2.127 198 L HA -0.242 4.098 4.340 -0.001 0.000 0.211 198 L C 2.315 179.158 176.870 -0.045 0.000 1.089 198 L CA 1.099 55.909 54.840 -0.051 0.000 0.757 198 L CB -0.606 41.468 42.059 0.024 0.000 0.899 198 L HN 0.151 nan 8.230 nan 0.000 0.434 199 V N -0.873 119.045 119.914 0.006 0.000 2.307 199 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 199 V C 2.195 178.221 176.094 -0.113 0.000 1.045 199 V CA 1.769 64.038 62.300 -0.051 0.000 1.024 199 V CB -0.591 31.199 31.823 -0.055 0.000 0.651 199 V HN 0.212 nan 8.190 nan 0.000 0.449 200 F N -0.413 119.417 119.950 -0.200 0.000 2.171 200 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 200 F C 2.481 178.123 175.800 -0.264 0.000 1.090 200 F CA 1.957 59.830 58.000 -0.213 0.000 1.293 200 F CB -0.649 38.241 39.000 -0.183 0.000 1.013 200 F HN 0.247 nan 8.300 nan 0.000 0.486 201 H N 0.046 118.920 119.070 -0.326 0.000 2.389 201 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 201 H C 2.189 177.413 175.328 -0.172 0.000 1.081 201 H CA 1.537 57.391 56.048 -0.323 0.000 1.345 201 H CB 0.184 29.679 29.762 -0.446 0.000 1.393 201 H HN 0.074 nan 8.280 nan 0.000 0.520 202 K N 0.795 121.156 120.400 -0.065 0.000 2.057 202 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 202 K C 2.578 179.085 176.600 -0.155 0.000 1.050 202 K CA 0.723 56.956 56.287 -0.089 0.000 0.935 202 K CB -0.389 32.068 32.500 -0.072 0.000 0.715 202 K HN 0.245 nan 8.250 nan 0.000 0.439 203 L N 0.398 121.509 121.223 -0.187 0.000 2.046 203 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 203 L C 2.370 179.126 176.870 -0.190 0.000 1.077 203 L CA 1.580 56.294 54.840 -0.211 0.000 0.747 203 L CB -0.467 41.426 42.059 -0.276 0.000 0.896 203 L HN 0.254 nan 8.230 nan 0.000 0.432 204 E N 0.632 120.719 120.200 -0.188 0.000 2.106 204 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 204 E C 1.991 178.476 176.600 -0.191 0.000 0.984 204 E CA 1.429 57.723 56.400 -0.176 0.000 0.806 204 E CB -0.087 29.510 29.700 -0.171 0.000 0.750 204 E HN 0.411 nan 8.360 nan 0.000 0.458 205 E N -0.099 119.964 120.200 -0.228 0.000 2.110 205 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 205 E C 1.642 178.164 176.600 -0.131 0.000 0.988 205 E CA 1.040 57.330 56.400 -0.183 0.000 0.804 205 E CB -0.085 29.515 29.700 -0.165 0.000 0.745 205 E HN 0.378 nan 8.360 nan 0.000 0.458 206 L N 0.264 121.404 121.223 -0.137 0.000 2.599 206 L HA 0.066 4.405 4.340 -0.001 0.000 0.230 206 L C 0.526 177.314 176.870 -0.137 0.000 1.141 206 L CA 0.348 55.113 54.840 -0.125 0.000 0.877 206 L CB -0.096 41.880 42.059 -0.138 0.000 1.009 206 L HN 0.096 nan 8.230 nan 0.000 0.447 207 K N -1.550 118.764 120.400 -0.144 0.000 3.230 207 K HA -0.167 4.153 4.320 -0.001 0.000 0.285 207 K C -0.000 176.473 176.600 -0.212 0.000 1.196 207 K CA 0.220 56.414 56.287 -0.155 0.000 0.838 207 K CB -2.519 29.902 32.500 -0.132 0.000 1.262 207 K HN 0.316 nan 8.250 nan 0.000 0.492 208 C N 1.203 120.380 119.300 -0.205 0.000 2.520 208 C HA 0.286 4.746 4.460 -0.001 0.000 0.376 208 C C 1.040 175.912 174.990 -0.197 0.000 1.268 208 C CA -0.516 58.366 59.018 -0.227 0.000 2.414 208 C CB 0.740 28.354 27.740 -0.210 0.000 2.521 208 C HN 0.370 nan 8.230 nan 0.000 0.618 209 E N 0.812 120.891 120.200 -0.201 0.000 2.165 209 E HA 0.434 4.783 4.350 -0.001 0.000 0.266 209 E C -1.357 175.157 176.600 -0.143 0.000 0.889 209 E CA -0.318 55.994 56.400 -0.145 0.000 0.756 209 E CB 1.253 30.873 29.700 -0.133 0.000 1.131 209 E HN 0.515 nan 8.360 nan 0.000 0.411 210 V N 5.714 125.571 119.914 -0.095 0.000 2.427 210 V HA 0.012 4.131 4.120 -0.001 0.000 0.268 210 V C 1.129 177.212 176.094 -0.018 0.000 1.046 210 V CA -0.046 62.207 62.300 -0.078 0.000 0.970 210 V CB 1.013 32.823 31.823 -0.022 0.000 1.001 210 V HN 0.680 nan 8.190 nan 0.000 0.476 211 V N 5.267 125.165 119.914 -0.026 0.000 2.426 211 V HA 0.167 4.287 4.120 -0.001 0.000 0.242 211 V C 0.968 177.147 176.094 0.143 0.000 1.036 211 V CA 1.220 63.554 62.300 0.057 0.000 1.044 211 V CB -0.224 31.637 31.823 0.063 0.000 0.688 211 V HN 0.819 nan 8.190 nan 0.000 0.462 212 R N -0.750 119.864 120.500 0.191 0.000 2.707 212 R HA 0.587 4.926 4.340 -0.001 0.000 0.272 212 R C -1.015 175.381 176.300 0.159 0.000 1.011 212 R CA -0.096 56.111 56.100 0.179 0.000 0.893 212 R CB 2.396 32.815 30.300 0.199 0.000 1.233 212 R HN 0.377 nan 8.270 nan 0.000 0.464 213 T N -1.411 113.222 114.554 0.132 0.000 2.883 213 T HA 0.640 4.989 4.350 -0.001 0.000 0.301 213 T C -0.852 173.902 174.700 0.090 0.000 1.158 213 T CA -0.779 61.392 62.100 0.119 0.000 1.007 213 T CB 1.520 70.492 68.868 0.173 0.000 1.186 213 T HN 0.233 nan 8.240 nan 0.000 0.499 214 I N 3.081 123.691 120.570 0.066 0.000 2.497 214 I HA 0.436 4.606 4.170 -0.001 0.000 0.284 214 I C -2.313 173.809 176.117 0.008 0.000 1.060 214 I CA -2.368 58.963 61.300 0.051 0.000 1.071 214 I CB 1.804 39.844 38.000 0.066 0.000 1.216 214 I HN 0.571 nan 8.210 nan 0.000 0.442 215 P HA 0.214 nan 4.420 nan 0.000 0.323 215 P C 0.053 177.380 177.300 0.044 0.000 1.309 215 P CA -0.217 62.910 63.100 0.045 0.000 0.739 215 P CB 0.498 32.243 31.700 0.075 0.000 1.454 216 S N -1.350 114.380 115.700 0.050 0.000 2.576 216 S HA 0.033 4.503 4.470 -0.001 0.000 0.272 216 S C 1.573 176.191 174.600 0.030 0.000 1.352 216 S CA -0.517 57.711 58.200 0.046 0.000 1.021 216 S CB -0.376 62.849 63.200 0.041 0.000 0.887 216 S HN 0.213 nan 8.310 nan 0.000 0.542 217 V N 2.119 122.046 119.914 0.021 0.000 2.392 217 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 217 V C 2.791 178.863 176.094 -0.037 0.000 1.059 217 V CA 2.463 64.741 62.300 -0.036 0.000 1.051 217 V CB -1.530 30.272 31.823 -0.035 0.000 0.658 217 V HN 1.076 nan 8.190 nan 0.000 0.455 218 E N 0.770 120.969 120.200 -0.003 0.000 2.051 218 E HA -0.278 4.071 4.350 -0.001 0.000 0.192 218 E C 1.985 178.601 176.600 0.028 0.000 0.991 218 E CA 1.962 58.365 56.400 0.006 0.000 0.799 218 E CB -0.470 29.239 29.700 0.014 0.000 0.748 218 E HN 0.679 nan 8.360 nan 0.000 0.449 219 E N 0.484 120.713 120.200 0.048 0.000 2.110 219 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 219 E C 2.216 178.913 176.600 0.162 0.000 0.988 219 E CA 1.325 57.781 56.400 0.093 0.000 0.804 219 E CB -0.154 29.606 29.700 0.100 0.000 0.745 219 E HN 0.431 nan 8.360 nan 0.000 0.458 220 I N 1.278 121.909 120.570 0.103 0.000 2.179 220 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 220 I C 2.054 178.272 176.117 0.169 0.000 1.088 220 I CA 1.293 62.661 61.300 0.113 0.000 1.357 220 I CB -0.262 37.669 38.000 -0.116 0.000 1.051 220 I HN 0.085 nan 8.210 nan 0.000 0.409 221 E N 0.484 120.709 120.200 0.043 0.000 2.333 221 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 221 E C 1.176 177.802 176.600 0.044 0.000 1.007 221 E CA 0.832 57.245 56.400 0.022 0.000 0.845 221 E CB -0.031 29.652 29.700 -0.028 0.000 0.766 221 E HN 0.555 nan 8.360 nan 0.000 0.507 222 E N 0.132 120.374 120.200 0.070 0.000 2.538 222 E HA 0.037 4.387 4.350 -0.001 0.000 0.207 222 E C -0.579 176.045 176.600 0.040 0.000 1.002 222 E CA -0.101 56.325 56.400 0.043 0.000 0.952 222 E CB 0.511 30.230 29.700 0.032 0.000 1.031 222 E HN 0.145 nan 8.360 nan 0.000 0.476 223 E N 0.537 120.796 120.200 0.098 0.000 2.586 223 E HA -0.247 4.102 4.350 -0.001 0.000 0.259 223 E C -0.492 176.017 176.600 -0.152 0.000 1.107 223 E CA 0.469 56.819 56.400 -0.083 0.000 0.754 223 E CB -1.210 28.374 29.700 -0.193 0.000 1.335 223 E HN 0.222 nan 8.360 nan 0.000 0.411 224 K N 0.690 121.152 120.400 0.102 0.000 2.751 224 K HA 0.259 4.579 4.320 -0.001 0.000 0.252 224 K C -0.179 176.558 176.600 0.227 0.000 1.277 224 K CA 0.184 56.526 56.287 0.091 0.000 1.226 224 K CB -0.390 32.167 32.500 0.094 0.000 1.658 224 K HN 0.218 nan 8.250 nan 0.000 0.303 225 F N -3.222 116.741 119.950 0.021 0.000 2.817 225 F HA 0.414 4.941 4.527 -0.001 0.000 0.317 225 F C 0.111 175.926 175.800 0.024 0.000 1.168 225 F CA -1.176 56.840 58.000 0.027 0.000 0.911 225 F CB 1.019 40.041 39.000 0.036 0.000 1.337 225 F HN -0.219 nan 8.300 nan 0.000 0.464 226 E N 0.411 120.737 120.200 0.211 0.000 3.015 226 E HA 0.195 4.545 4.350 -0.001 0.000 0.334 226 E C 0.096 176.787 176.600 0.152 0.000 0.651 226 E CA 0.336 56.780 56.400 0.072 0.000 1.585 226 E CB -0.054 29.697 29.700 0.084 0.000 2.009 226 E HN 0.694 nan 8.360 nan 0.000 0.525 227 N N 1.232 120.050 118.700 0.196 0.000 2.187 227 N HA 0.062 4.802 4.740 -0.001 0.000 0.212 227 N C -0.391 175.243 175.510 0.207 0.000 1.152 227 N CA 0.170 53.334 53.050 0.190 0.000 0.872 227 N CB 1.175 39.722 38.487 0.101 0.000 1.025 227 N HN 0.336 nan 8.380 nan 0.000 0.514 228 E N -0.743 119.595 120.200 0.229 0.000 2.383 228 E HA 0.613 4.962 4.350 -0.001 0.000 0.275 228 E C -1.493 175.106 176.600 -0.001 0.000 0.918 228 E CA -0.864 55.599 56.400 0.104 0.000 0.764 228 E CB 2.153 31.900 29.700 0.078 0.000 1.252 228 E HN -0.283 nan 8.360 nan 0.000 0.449 229 V N 1.397 121.261 119.914 -0.083 0.000 2.760 229 V HA 0.352 4.471 4.120 -0.001 0.000 0.309 229 V C -0.883 175.151 176.094 -0.099 0.000 1.077 229 V CA -0.751 61.453 62.300 -0.159 0.000 0.910 229 V CB 1.940 33.610 31.823 -0.255 0.000 1.008 229 V HN 0.729 nan 8.190 nan 0.000 0.424 230 E N 3.751 123.914 120.200 -0.061 0.000 2.195 230 E HA 0.792 5.142 4.350 -0.001 0.000 0.271 230 E C -1.694 174.873 176.600 -0.055 0.000 0.923 230 E CA -0.725 55.633 56.400 -0.070 0.000 0.790 230 E CB 2.483 32.229 29.700 0.075 0.000 1.155 230 E HN 0.366 nan 8.360 nan 0.000 0.402 231 L N 1.888 123.035 121.223 -0.127 0.000 2.424 231 L HA 0.525 4.864 4.340 -0.001 0.000 0.258 231 L C -1.179 175.737 176.870 0.077 0.000 0.995 231 L CA -0.580 54.225 54.840 -0.058 0.000 0.821 231 L CB 1.504 43.431 42.059 -0.221 0.000 1.383 231 L HN 0.513 nan 8.230 nan 0.000 0.410 232 F N 3.128 123.061 119.950 -0.028 0.000 2.477 232 F HA 0.795 5.321 4.527 -0.001 0.000 0.335 232 F C -0.602 175.195 175.800 -0.004 0.000 1.130 232 F CA -0.845 57.174 58.000 0.032 0.000 0.948 232 F CB 1.392 40.436 39.000 0.073 0.000 1.154 232 F HN 0.331 nan 8.300 nan 0.000 0.439 233 V N 4.365 124.025 119.914 -0.423 0.000 3.040 233 V HA 0.624 4.743 4.120 -0.001 0.000 0.312 233 V C -0.867 174.977 176.094 -0.418 0.000 1.115 233 V CA -0.976 61.100 62.300 -0.373 0.000 0.998 233 V CB 2.068 33.762 31.823 -0.215 0.000 1.042 233 V HN 0.707 nan 8.190 nan 0.000 0.433 234 I N 2.965 123.346 120.570 -0.315 0.000 2.336 234 I HA 0.605 4.775 4.170 -0.001 0.000 0.292 234 I C 0.165 176.152 176.117 -0.215 0.000 0.991 234 I CA 0.022 61.174 61.300 -0.246 0.000 1.227 234 I CB 1.696 39.570 38.000 -0.210 0.000 1.366 234 I HN 0.860 nan 8.210 nan 0.000 0.466 235 S N 7.698 123.334 115.700 -0.106 0.000 2.557 235 S HA 0.530 5.000 4.470 -0.001 0.000 0.291 235 S C -2.041 172.500 174.600 -0.099 0.000 1.116 235 S CA -1.473 56.669 58.200 -0.097 0.000 0.992 235 S CB 1.911 65.174 63.200 0.106 0.000 1.028 235 S HN 0.442 nan 8.310 nan 0.000 0.484 236 P HA 0.117 nan 4.420 nan 0.000 0.245 236 P C 0.383 177.742 177.300 0.099 0.000 1.206 236 P CA 0.288 63.378 63.100 -0.017 0.000 0.781 236 P CB -0.064 31.543 31.700 -0.156 0.000 0.994 237 V N -1.771 118.166 119.914 0.039 0.000 2.881 237 V HA 0.580 4.699 4.120 -0.001 0.000 0.316 237 V C -0.403 175.739 176.094 0.080 0.000 1.070 237 V CA -1.176 61.144 62.300 0.033 0.000 0.976 237 V CB 1.574 33.370 31.823 -0.045 0.000 1.038 237 V HN -0.142 nan 8.190 nan 0.000 0.446 238 D N 2.081 122.523 120.400 0.069 0.000 2.423 238 D HA 0.205 4.845 4.640 -0.001 0.000 0.255 238 D C 1.237 177.508 176.300 -0.048 0.000 1.174 238 D CA -0.809 53.272 54.000 0.134 0.000 1.008 238 D CB 0.608 41.488 40.800 0.133 0.000 1.101 238 D HN 0.465 nan 8.370 nan 0.000 0.516 239 L N 0.343 121.577 121.223 0.018 0.000 2.010 239 L HA -0.295 4.045 4.340 -0.001 0.000 0.219 239 L C 1.950 178.742 176.870 -0.131 0.000 1.077 239 L CA 2.755 57.508 54.840 -0.145 0.000 0.773 239 L CB -1.140 40.982 42.059 0.104 0.000 0.892 239 L HN 0.672 nan 8.230 nan 0.000 0.436 240 E N -0.239 119.932 120.200 -0.049 0.000 2.058 240 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 240 E C 1.959 178.516 176.600 -0.071 0.000 0.997 240 E CA 1.298 57.670 56.400 -0.047 0.000 0.801 240 E CB -0.474 29.216 29.700 -0.016 0.000 0.746 240 E HN 0.347 nan 8.360 nan 0.000 0.450 241 K N 0.018 120.373 120.400 -0.075 0.000 2.167 241 K HA 0.030 4.349 4.320 -0.001 0.000 0.203 241 K C 2.111 178.636 176.600 -0.126 0.000 1.052 241 K CA 0.637 56.875 56.287 -0.081 0.000 0.956 241 K CB -0.337 32.128 32.500 -0.059 0.000 0.735 241 K HN 0.180 nan 8.250 nan 0.000 0.451 242 L N 1.456 122.561 121.223 -0.197 0.000 2.056 242 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 242 L C 2.030 178.765 176.870 -0.225 0.000 1.078 242 L CA 1.671 56.349 54.840 -0.270 0.000 0.749 242 L CB -0.514 41.246 42.059 -0.498 0.000 0.901 242 L HN -0.016 nan 8.230 nan 0.000 0.433 243 S N -0.426 115.154 115.700 -0.200 0.000 2.383 243 S HA -0.164 4.305 4.470 -0.001 0.000 0.227 243 S C 1.800 176.339 174.600 -0.101 0.000 1.026 243 S CA 1.104 59.218 58.200 -0.143 0.000 0.981 243 S CB -0.410 62.725 63.200 -0.108 0.000 0.818 243 S HN 0.621 nan 8.310 nan 0.000 0.472 244 E N 2.944 123.091 120.200 -0.089 0.000 2.051 244 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 244 E C 1.995 178.554 176.600 -0.067 0.000 0.991 244 E CA 1.693 58.054 56.400 -0.065 0.000 0.799 244 E CB -0.804 28.864 29.700 -0.054 0.000 0.748 244 E HN 0.351 nan 8.360 nan 0.000 0.449 245 A N 1.345 124.114 122.820 -0.085 0.000 1.902 245 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 245 A C 2.612 180.146 177.584 -0.083 0.000 1.181 245 A CA 1.538 53.526 52.037 -0.082 0.000 0.623 245 A CB -0.746 18.194 19.000 -0.100 0.000 0.818 245 A HN 0.337 nan 8.150 nan 0.000 0.443 246 L N 0.438 121.598 121.223 -0.104 0.000 2.217 246 L HA -0.103 4.237 4.340 -0.001 0.000 0.211 246 L C 2.736 179.565 176.870 -0.069 0.000 1.107 246 L CA 1.281 56.062 54.840 -0.098 0.000 0.783 246 L CB -0.352 41.630 42.059 -0.129 0.000 0.919 246 L HN 0.597 nan 8.230 nan 0.000 0.442 247 S N -1.163 114.500 115.700 -0.062 0.000 2.522 247 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 247 S C 1.983 176.564 174.600 -0.032 0.000 0.986 247 S CA 0.665 58.839 58.200 -0.043 0.000 0.929 247 S CB -0.292 62.884 63.200 -0.040 0.000 0.769 247 S HN 0.483 nan 8.310 nan 0.000 0.529 248 S N 0.882 116.562 115.700 -0.034 0.000 2.561 248 S HA 0.263 4.733 4.470 -0.001 0.000 0.225 248 S C 0.515 175.105 174.600 -0.016 0.000 0.977 248 S CA -0.426 57.760 58.200 -0.023 0.000 0.926 248 S CB -0.782 62.403 63.200 -0.024 0.000 0.769 248 S HN 0.580 nan 8.310 nan 0.000 0.533 249 I N 2.451 123.009 120.570 -0.019 0.000 2.342 249 I HA 0.459 4.629 4.170 -0.001 0.000 0.291 249 I C 0.759 176.874 176.117 -0.004 0.000 1.010 249 I CA -0.655 60.639 61.300 -0.010 0.000 1.308 249 I CB 1.124 39.116 38.000 -0.013 0.000 1.400 249 I HN 0.220 nan 8.210 nan 0.000 0.488 250 A N 4.145 126.967 122.820 0.003 0.000 2.296 250 A HA 0.260 4.580 4.320 -0.001 0.000 0.264 250 A C 0.585 178.176 177.584 0.013 0.000 1.097 250 A CA -0.128 51.912 52.037 0.006 0.000 0.811 250 A CB 0.196 19.200 19.000 0.006 0.000 1.072 250 A HN 0.862 nan 8.150 nan 0.000 0.495 251 D N -1.580 118.828 120.400 0.014 0.000 2.746 251 D HA -0.136 4.503 4.640 -0.001 0.000 0.236 251 D C -0.694 175.622 176.300 0.026 0.000 1.129 251 D CA 1.137 55.149 54.000 0.021 0.000 0.691 251 D CB -1.307 39.508 40.800 0.025 0.000 1.077 251 D HN 0.469 nan 8.370 nan 0.000 0.432 252 I N 0.398 120.980 120.570 0.019 0.000 2.478 252 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 252 I C 1.414 177.539 176.117 0.014 0.000 1.042 252 I CA -0.753 60.559 61.300 0.019 0.000 1.067 252 I CB 1.965 39.970 38.000 0.008 0.000 1.233 252 I HN -0.094 nan 8.210 nan 0.000 0.431 253 E N 5.822 126.034 120.200 0.020 0.000 2.031 253 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 253 E C 0.699 177.305 176.600 0.010 0.000 0.994 253 E CA 1.282 57.692 56.400 0.017 0.000 0.800 253 E CB 0.523 30.237 29.700 0.023 0.000 0.752 253 E HN 0.513 nan 8.360 nan 0.000 0.447 254 R N -0.990 119.515 120.500 0.008 0.000 2.629 254 R HA 0.358 4.697 4.340 -0.001 0.000 0.266 254 R C -2.092 174.200 176.300 -0.013 0.000 1.051 254 R CA -0.601 55.499 56.100 0.000 0.000 0.895 254 R CB 2.055 32.361 30.300 0.009 0.000 1.246 254 R HN -0.013 nan 8.270 nan 0.000 0.459 255 V N 5.589 125.488 119.914 -0.026 0.000 2.376 255 V HA 0.427 4.547 4.120 -0.001 0.000 0.287 255 V C -0.036 176.031 176.094 -0.045 0.000 1.015 255 V CA -0.592 61.678 62.300 -0.051 0.000 0.834 255 V CB 1.464 33.245 31.823 -0.070 0.000 1.001 255 V HN 0.591 nan 8.190 nan 0.000 0.428 256 I N 6.315 126.858 120.570 -0.046 0.000 2.315 256 I HA 0.475 4.645 4.170 -0.001 0.000 0.291 256 I C -0.446 175.649 176.117 -0.038 0.000 1.006 256 I CA -0.109 61.187 61.300 -0.008 0.000 1.265 256 I CB 1.076 39.106 38.000 0.052 0.000 1.387 256 I HN 0.429 nan 8.210 nan 0.000 0.475 257 I N 6.962 127.539 120.570 0.012 0.000 2.466 257 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 257 I C -0.435 175.783 176.117 0.168 0.000 1.026 257 I CA -0.700 60.621 61.300 0.036 0.000 1.078 257 I CB 1.833 39.796 38.000 -0.060 0.000 1.249 257 I HN 0.462 nan 8.210 nan 0.000 0.429 258 K N 5.049 125.628 120.400 0.298 0.000 2.507 258 K HA 0.300 4.620 4.320 -0.001 0.000 0.251 258 K C -0.919 175.896 176.600 0.357 0.000 0.943 258 K CA -0.700 55.773 56.287 0.310 0.000 0.794 258 K CB 2.722 35.394 32.500 0.287 0.000 1.188 258 K HN 0.588 nan 8.250 nan 0.000 0.428 259 E N 2.723 123.083 120.200 0.266 0.000 2.360 259 E HA 0.172 4.521 4.350 -0.001 0.000 0.269 259 E C -0.842 175.759 176.600 0.003 0.000 1.022 259 E CA -0.282 56.111 56.400 -0.010 0.000 0.887 259 E CB 0.907 30.542 29.700 -0.109 0.000 0.990 259 E HN 0.184 nan 8.360 nan 0.000 0.426 260 V N 0.000 119.899 119.914 -0.025 0.000 2.409 260 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 260 V CA 0.000 62.331 62.300 0.052 0.000 1.235 260 V CB 0.000 31.936 31.823 0.188 0.000 1.184 260 V HN 0.000 nan 8.190 nan 0.000 0.556