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 1zt5_1_A DATA FIRST_RESID 172 DATA SEQUENCE WKEPcRIELY RVVESLAKAQ ETSGEEISKF YLPNcNKNGF YHSRQcETSM DATA SEQUENCE DGEAGLcWcV YPWNGKRIPG SPEIRGDPNc 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 172 W HA 0.000 nan 4.660 nan 0.000 0.303 172 W C 0.000 176.504 176.519 -0.025 0.000 1.175 172 W CA 0.000 57.348 57.345 0.005 0.000 1.226 172 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 173 K N -0.119 120.385 120.400 0.174 0.000 2.365 173 K HA 0.035 4.356 4.320 0.000 0.000 0.197 173 K C 0.337 176.792 176.600 -0.242 0.000 1.042 173 K CA 1.155 57.463 56.287 0.036 0.000 0.987 173 K CB 0.374 32.905 32.500 0.051 0.000 0.779 173 K HN 0.316 nan 8.250 nan 0.000 0.484 174 E N 0.380 120.444 120.200 -0.226 0.000 3.666 174 E HA 0.088 4.438 4.350 0.000 0.000 0.230 174 E C -2.277 174.183 176.600 -0.233 0.000 1.235 174 E CA -1.381 54.783 56.400 -0.394 0.000 1.096 174 E CB 1.492 31.045 29.700 -0.245 0.000 1.287 174 E HN 0.118 nan 8.360 nan 0.000 0.406 175 P HA -0.168 nan 4.420 nan 0.000 0.217 175 P C 1.518 178.856 177.300 0.063 0.000 1.150 175 P CA 0.752 63.986 63.100 0.223 0.000 0.832 175 P CB 0.299 32.208 31.700 0.347 0.000 0.787 176 c N 0.228 118.583 118.600 -0.409 0.000 2.446 176 c HA -0.012 4.559 4.570 0.000 0.000 0.277 176 c C 3.058 176.980 174.090 -0.281 0.000 1.275 176 c CA 0.849 56.724 56.329 -0.756 0.000 1.727 176 c CB -1.707 40.046 42.510 -1.262 0.000 2.010 176 c HN 0.127 nan 8.230 nan 0.000 0.486 177 R N 0.336 120.706 120.500 -0.216 0.000 2.073 177 R HA -0.106 4.234 4.340 0.000 0.000 0.234 177 R C 2.061 178.376 176.300 0.026 0.000 1.134 177 R CA 2.130 58.188 56.100 -0.068 0.000 0.952 177 R CB -0.304 29.950 30.300 -0.077 0.000 0.850 177 R HN 0.431 nan 8.270 nan 0.000 0.433 178 I N 1.483 121.992 120.570 -0.102 0.000 2.163 178 I HA -0.252 3.919 4.170 0.000 0.000 0.243 178 I C 2.409 178.496 176.117 -0.051 0.000 1.085 178 I CA 1.540 62.707 61.300 -0.221 0.000 1.347 178 I CB -1.453 36.158 38.000 -0.650 0.000 1.044 178 I HN 0.425 nan 8.210 nan 0.000 0.408 179 E N 0.730 120.982 120.200 0.086 0.000 2.077 179 E HA -0.262 4.089 4.350 0.000 0.000 0.193 179 E C 2.301 178.960 176.600 0.098 0.000 0.989 179 E CA 1.140 57.647 56.400 0.178 0.000 0.800 179 E CB -0.070 29.817 29.700 0.312 0.000 0.746 179 E HN 0.282 nan 8.360 nan 0.000 0.452 180 L N 0.319 121.565 121.223 0.039 0.000 2.012 180 L HA -0.218 4.122 4.340 0.000 0.000 0.210 180 L C 2.019 178.854 176.870 -0.059 0.000 1.073 180 L CA 1.829 56.644 54.840 -0.043 0.000 0.748 180 L CB -0.812 41.184 42.059 -0.104 0.000 0.891 180 L HN 0.213 nan 8.230 nan 0.000 0.431 181 Y N -0.096 120.154 120.300 -0.083 0.000 2.165 181 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 181 Y C 2.757 178.618 175.900 -0.065 0.000 1.155 181 Y CA 1.956 60.007 58.100 -0.083 0.000 1.164 181 Y CB -0.224 38.168 38.460 -0.114 0.000 0.978 181 Y HN 0.165 nan 8.280 nan 0.000 0.513 182 R N -0.815 119.748 120.500 0.106 0.000 2.066 182 R HA -0.130 4.211 4.340 0.000 0.000 0.232 182 R C 2.190 178.517 176.300 0.045 0.000 1.131 182 R CA 1.539 57.678 56.100 0.065 0.000 0.955 182 R CB -0.830 29.514 30.300 0.073 0.000 0.851 182 R HN 0.182 nan 8.270 nan 0.000 0.432 183 V N 0.761 120.700 119.914 0.043 0.000 2.287 183 V HA -0.225 3.895 4.120 0.000 0.000 0.248 183 V C 2.388 178.464 176.094 -0.029 0.000 1.053 183 V CA 1.631 63.945 62.300 0.024 0.000 1.027 183 V CB -0.330 31.507 31.823 0.023 0.000 0.646 183 V HN 0.132 nan 8.190 nan 0.000 0.447 184 V N -0.144 119.732 119.914 -0.063 0.000 2.332 184 V HA -0.310 3.810 4.120 0.000 0.000 0.248 184 V C 2.462 178.505 176.094 -0.084 0.000 1.055 184 V CA 2.405 64.641 62.300 -0.108 0.000 1.038 184 V CB -0.558 31.172 31.823 -0.155 0.000 0.651 184 V HN 0.685 nan 8.190 nan 0.000 0.450 185 E N -0.254 119.922 120.200 -0.040 0.000 2.051 185 E HA -0.245 4.105 4.350 0.000 0.000 0.192 185 E C 2.445 179.029 176.600 -0.027 0.000 0.991 185 E CA 1.568 57.955 56.400 -0.022 0.000 0.799 185 E CB -0.195 29.510 29.700 0.009 0.000 0.748 185 E HN 0.522 nan 8.360 nan 0.000 0.449 186 S N -0.066 115.625 115.700 -0.016 0.000 2.368 186 S HA -0.105 4.365 4.470 0.000 0.000 0.225 186 S C 1.983 176.561 174.600 -0.037 0.000 1.030 186 S CA 0.614 58.809 58.200 -0.010 0.000 0.999 186 S CB -0.219 62.991 63.200 0.017 0.000 0.844 186 S HN 0.286 nan 8.310 nan 0.000 0.459 187 L N 1.524 122.704 121.223 -0.072 0.000 2.012 187 L HA -0.081 4.259 4.340 0.000 0.000 0.210 187 L C 2.890 179.680 176.870 -0.133 0.000 1.073 187 L CA 2.134 56.892 54.840 -0.136 0.000 0.748 187 L CB -1.915 39.989 42.059 -0.258 0.000 0.891 187 L HN 0.454 nan 8.230 nan 0.000 0.431 188 A N -0.186 122.564 122.820 -0.116 0.000 1.883 188 A HA -0.282 4.038 4.320 0.000 0.000 0.217 188 A C 2.337 179.884 177.584 -0.061 0.000 1.186 188 A CA 2.187 54.169 52.037 -0.092 0.000 0.624 188 A CB -0.460 18.496 19.000 -0.073 0.000 0.822 188 A HN 0.311 nan 8.150 nan 0.000 0.444 189 K N 0.233 120.606 120.400 -0.045 0.000 2.026 189 K HA 0.032 4.353 4.320 0.000 0.000 0.208 189 K C 2.005 178.589 176.600 -0.026 0.000 1.048 189 K CA 1.778 58.048 56.287 -0.028 0.000 0.929 189 K CB -0.770 31.721 32.500 -0.016 0.000 0.713 189 K HN 0.319 nan 8.250 nan 0.000 0.439 190 A N 0.686 123.488 122.820 -0.031 0.000 1.940 190 A HA -0.222 4.098 4.320 0.000 0.000 0.219 190 A C 2.096 179.663 177.584 -0.029 0.000 1.176 190 A CA 1.837 53.859 52.037 -0.024 0.000 0.631 190 A CB -0.599 18.388 19.000 -0.022 0.000 0.814 190 A HN 0.562 nan 8.150 nan 0.000 0.446 191 Q N -0.599 119.172 119.800 -0.048 0.000 2.226 191 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 191 Q C 1.836 177.819 176.000 -0.028 0.000 0.975 191 Q CA 1.433 57.209 55.803 -0.045 0.000 0.866 191 Q CB -0.176 28.520 28.738 -0.071 0.000 0.915 191 Q HN 0.777 nan 8.270 nan 0.000 0.440 192 E N -0.323 119.862 120.200 -0.026 0.000 2.118 192 E HA -0.157 4.193 4.350 0.000 0.000 0.195 192 E C 1.505 178.099 176.600 -0.010 0.000 0.992 192 E CA 1.651 58.041 56.400 -0.017 0.000 0.804 192 E CB 0.102 29.793 29.700 -0.016 0.000 0.741 192 E HN 0.428 nan 8.360 nan 0.000 0.458 193 T N -2.757 111.792 114.554 -0.009 0.000 3.040 193 T HA 0.145 4.495 4.350 0.000 0.000 0.266 193 T C 0.629 175.328 174.700 -0.001 0.000 1.005 193 T CA -0.428 61.670 62.100 -0.004 0.000 0.906 193 T CB 0.693 69.560 68.868 -0.002 0.000 1.082 193 T HN -0.124 nan 8.240 nan 0.000 0.531 194 S N 1.237 116.936 115.700 -0.003 0.000 2.525 194 S HA 0.398 4.868 4.470 0.000 0.000 0.285 194 S C 1.596 176.199 174.600 0.006 0.000 1.283 194 S CA -0.003 58.199 58.200 0.002 0.000 1.072 194 S CB 0.116 63.316 63.200 0.000 0.000 0.867 194 S HN 0.597 nan 8.310 nan 0.000 0.492 195 G N 3.286 112.091 108.800 0.009 0.000 2.848 195 G HA2 0.146 4.106 3.960 0.000 0.000 0.208 195 G HA3 0.146 4.106 3.960 0.000 0.000 0.208 195 G C 0.224 175.131 174.900 0.012 0.000 1.152 195 G CA 0.032 45.137 45.100 0.009 0.000 0.789 195 G HN 0.716 nan 8.290 nan 0.000 0.531 196 E N -0.610 119.599 120.200 0.015 0.000 2.378 196 E HA 0.160 4.511 4.350 0.000 0.000 0.283 196 E C -1.399 175.217 176.600 0.025 0.000 0.979 196 E CA -0.622 55.789 56.400 0.020 0.000 0.795 196 E CB 1.423 31.136 29.700 0.022 0.000 1.221 196 E HN 0.102 nan 8.360 nan 0.000 0.428 197 E N 2.645 122.862 120.200 0.028 0.000 2.265 197 E HA 0.126 4.477 4.350 0.000 0.000 0.272 197 E C -0.377 176.258 176.600 0.058 0.000 1.067 197 E CA -0.117 56.304 56.400 0.036 0.000 0.900 197 E CB 0.153 29.873 29.700 0.034 0.000 1.017 197 E HN 0.227 nan 8.360 nan 0.000 0.431 198 I N 1.120 121.735 120.570 0.076 0.000 2.337 198 I HA 0.166 4.336 4.170 0.000 0.000 0.291 198 I C 0.603 176.838 176.117 0.196 0.000 1.046 198 I CA 0.210 61.585 61.300 0.124 0.000 1.324 198 I CB 1.808 39.889 38.000 0.135 0.000 1.409 198 I HN 0.155 nan 8.210 nan 0.000 0.494 199 S N 4.235 120.028 115.700 0.154 0.000 2.540 199 S HA 0.261 4.731 4.470 0.000 0.000 0.218 199 S C 0.423 175.065 174.600 0.070 0.000 0.977 199 S CA -0.038 58.242 58.200 0.134 0.000 0.918 199 S CB -0.108 63.134 63.200 0.071 0.000 0.806 199 S HN 0.622 nan 8.310 nan 0.000 0.496 200 K N 1.022 121.473 120.400 0.086 0.000 2.426 200 K HA 0.633 4.954 4.320 0.000 0.000 0.251 200 K C -1.317 175.346 176.600 0.104 0.000 0.941 200 K CA -0.725 55.527 56.287 -0.057 0.000 0.808 200 K CB 2.168 34.658 32.500 -0.018 0.000 1.265 200 K HN 0.199 nan 8.250 nan 0.000 0.432 201 F N -1.361 118.648 119.950 0.098 0.000 2.741 201 F HA 0.352 4.879 4.527 -0.000 0.000 0.311 201 F C -1.605 174.316 175.800 0.201 0.000 1.149 201 F CA -1.432 56.644 58.000 0.127 0.000 0.930 201 F CB 0.722 39.768 39.000 0.078 0.000 1.312 201 F HN 0.452 nan 8.300 nan 0.000 0.450 202 Y N 3.139 123.639 120.300 0.333 0.000 2.367 202 Y HA 0.726 5.277 4.550 0.000 0.000 0.342 202 Y C -1.348 174.740 175.900 0.313 0.000 0.979 202 Y CA -0.782 57.484 58.100 0.277 0.000 1.161 202 Y CB 0.897 39.543 38.460 0.309 0.000 1.155 202 Y HN 0.633 nan 8.280 nan 0.000 0.503 203 L N 9.314 130.384 121.223 -0.255 0.000 2.313 203 L HA 0.458 4.799 4.340 0.000 0.000 0.283 203 L C -2.346 174.094 176.870 -0.716 0.000 1.013 203 L CA -2.428 52.198 54.840 -0.356 0.000 0.816 203 L CB 1.558 43.594 42.059 -0.037 0.000 1.236 203 L HN 0.576 nan 8.230 nan 0.000 0.419 204 P HA -0.062 nan 4.420 nan 0.000 0.261 204 P C -0.982 176.264 177.300 -0.090 0.000 1.173 204 P CA 0.413 63.354 63.100 -0.265 0.000 0.760 204 P CB 0.179 31.888 31.700 0.015 0.000 0.783 205 N N 2.549 121.290 118.700 0.068 0.000 2.469 205 N HA 0.204 4.945 4.740 0.000 0.000 0.239 205 N C -0.671 174.902 175.510 0.104 0.000 1.053 205 N CA -0.600 52.507 53.050 0.095 0.000 0.937 205 N CB 0.225 38.791 38.487 0.131 0.000 1.163 205 N HN 0.367 nan 8.380 nan 0.000 0.509 206 c N 1.878 120.469 118.600 -0.015 0.000 2.364 206 c HA 0.345 4.916 4.570 0.000 0.000 0.356 206 c C 0.797 174.708 174.090 -0.297 0.000 1.201 206 c CA -1.072 55.148 56.329 -0.182 0.000 2.227 206 c CB 0.250 42.639 42.510 -0.202 0.000 2.387 206 c HN 0.737 nan 8.230 nan 0.000 0.546 207 N N 1.132 119.533 118.700 -0.499 0.000 2.413 207 N HA 0.240 4.980 4.740 0.000 0.000 0.266 207 N C 0.603 176.021 175.510 -0.153 0.000 1.238 207 N CA -0.849 51.905 53.050 -0.492 0.000 0.972 207 N CB 0.298 38.494 38.487 -0.486 0.000 1.210 207 N HN 0.733 nan 8.380 nan 0.000 0.547 208 K N -0.654 119.713 120.400 -0.055 0.000 2.362 208 K HA -0.050 4.271 4.320 0.000 0.000 0.200 208 K C 0.205 176.803 176.600 -0.004 0.000 1.046 208 K CA 1.319 57.600 56.287 -0.011 0.000 0.952 208 K CB -0.542 31.970 32.500 0.020 0.000 0.753 208 K HN 0.570 nan 8.250 nan 0.000 0.466 209 N N 0.423 119.134 118.700 0.019 0.000 2.467 209 N HA 0.054 4.795 4.740 0.000 0.000 0.184 209 N C 0.666 176.172 175.510 -0.006 0.000 1.106 209 N CA 0.325 53.416 53.050 0.067 0.000 0.892 209 N CB 0.590 39.191 38.487 0.190 0.000 0.969 209 N HN 0.468 nan 8.380 nan 0.000 0.454 210 G N -0.256 108.491 108.800 -0.088 0.000 2.157 210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 210 G C -0.004 174.660 174.900 -0.393 0.000 0.982 210 G CA -0.248 44.713 45.100 -0.232 0.000 0.650 210 G HN 0.191 nan 8.290 nan 0.000 0.527 211 F N -0.621 119.262 119.950 -0.112 0.000 2.377 211 F HA 0.757 5.284 4.527 0.000 0.000 0.335 211 F C 0.830 176.486 175.800 -0.240 0.000 1.099 211 F CA -1.105 56.839 58.000 -0.092 0.000 1.072 211 F CB 0.473 39.526 39.000 0.089 0.000 1.417 211 F HN 0.000 nan 8.300 nan 0.000 0.495 212 Y N 0.315 120.763 120.300 0.247 0.000 2.313 212 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 212 Y C 0.468 176.398 175.900 0.049 0.000 1.071 212 Y CA -0.630 57.533 58.100 0.106 0.000 1.169 212 Y CB 0.036 38.572 38.460 0.126 0.000 1.192 212 Y HN 0.257 nan 8.280 nan 0.000 0.487 213 H N 1.288 120.468 119.070 0.183 0.000 2.972 213 H HA -0.028 4.528 4.556 0.000 0.000 0.343 213 H C 1.022 176.393 175.328 0.071 0.000 1.054 213 H CA 0.574 56.681 56.048 0.099 0.000 1.412 213 H CB 1.176 30.960 29.762 0.037 0.000 1.385 213 H HN 0.807 nan 8.280 nan 0.000 0.600 214 S N 2.381 118.185 115.700 0.173 0.000 2.374 214 S HA -0.144 4.326 4.470 0.000 0.000 0.227 214 S C 1.223 175.804 174.600 -0.031 0.000 1.037 214 S CA 0.955 59.183 58.200 0.047 0.000 1.024 214 S CB 0.063 63.285 63.200 0.036 0.000 0.861 214 S HN 0.483 nan 8.310 nan 0.000 0.456 215 R N 1.880 122.359 120.500 -0.035 0.000 2.298 215 R HA 0.130 4.470 4.340 0.000 0.000 0.310 215 R C -0.853 175.328 176.300 -0.198 0.000 1.068 215 R CA -0.049 55.966 56.100 -0.143 0.000 0.957 215 R CB 0.316 30.536 30.300 -0.133 0.000 1.003 215 R HN 0.154 nan 8.270 nan 0.000 0.454 216 Q N 3.710 123.218 119.800 -0.487 0.000 2.331 216 Q HA 0.344 4.684 4.340 0.000 0.000 0.267 216 Q C -1.115 174.316 176.000 -0.949 0.000 1.006 216 Q CA -0.451 54.960 55.803 -0.653 0.000 0.818 216 Q CB 2.300 30.496 28.738 -0.904 0.000 1.276 216 Q HN 0.669 nan 8.270 nan 0.000 0.450 217 c N 1.177 119.501 118.600 -0.461 0.000 2.563 217 c HA 0.359 4.929 4.570 0.000 0.000 0.314 217 c C 0.486 174.553 174.090 -0.039 0.000 1.199 217 c CA -0.814 55.327 56.329 -0.312 0.000 1.564 217 c CB 1.744 44.156 42.510 -0.162 0.000 2.173 217 c HN 0.823 nan 8.230 nan 0.000 0.485 218 E N 1.214 121.473 120.200 0.097 0.000 2.442 218 E HA 0.106 4.456 4.350 0.000 0.000 0.262 218 E C -0.257 176.333 176.600 -0.017 0.000 1.004 218 E CA 0.449 56.961 56.400 0.186 0.000 0.928 218 E CB 0.645 30.457 29.700 0.186 0.000 0.937 218 E HN 0.681 nan 8.360 nan 0.000 0.446 219 T N 2.937 117.395 114.554 -0.161 0.000 2.832 219 T HA 0.183 4.533 4.350 0.000 0.000 0.296 219 T C -0.321 174.109 174.700 -0.450 0.000 0.968 219 T CA -0.271 61.608 62.100 -0.370 0.000 1.107 219 T CB 1.156 69.656 68.868 -0.613 0.000 0.916 219 T HN 0.326 nan 8.240 nan 0.000 0.517 220 S N 2.714 118.246 115.700 -0.279 0.000 2.500 220 S HA 0.599 5.069 4.470 0.000 0.000 0.301 220 S C 0.134 174.646 174.600 -0.147 0.000 1.092 220 S CA -0.864 57.220 58.200 -0.193 0.000 1.030 220 S CB 0.723 63.864 63.200 -0.099 0.000 1.031 220 S HN 0.711 nan 8.310 nan 0.000 0.483 221 M N 3.034 122.579 119.600 -0.092 0.000 2.625 221 M HA 0.226 4.706 4.480 0.000 0.000 0.396 221 M C -0.542 175.758 176.300 -0.001 0.000 1.174 221 M CA -0.041 55.244 55.300 -0.024 0.000 0.898 221 M CB 0.520 33.141 32.600 0.035 0.000 1.450 221 M HN 0.727 nan 8.290 nan 0.000 0.522 222 D N -1.339 119.055 120.400 -0.011 0.000 2.540 222 D HA 0.215 4.855 4.640 0.000 0.000 0.229 222 D C 1.017 177.315 176.300 -0.003 0.000 1.250 222 D CA 0.346 54.347 54.000 0.001 0.000 0.817 222 D CB 0.169 40.974 40.800 0.008 0.000 1.060 222 D HN 0.324 nan 8.370 nan 0.000 0.508 223 G N 0.363 109.156 108.800 -0.011 0.000 2.147 223 G HA2 -0.280 3.681 3.960 0.000 0.000 0.244 223 G HA3 -0.280 3.681 3.960 0.000 0.000 0.244 223 G C -0.244 174.649 174.900 -0.011 0.000 1.005 223 G CA 0.156 45.250 45.100 -0.010 0.000 0.713 223 G HN 0.441 nan 8.290 nan 0.000 0.515 224 E N -0.061 120.131 120.200 -0.013 0.000 2.183 224 E HA 0.626 4.976 4.350 0.000 0.000 0.271 224 E C 0.486 177.077 176.600 -0.016 0.000 0.919 224 E CA -0.339 56.054 56.400 -0.011 0.000 0.781 224 E CB 1.658 31.355 29.700 -0.005 0.000 1.140 224 E HN 0.589 nan 8.360 nan 0.000 0.402 225 A N 2.237 125.050 122.820 -0.012 0.000 2.488 225 A HA 0.400 4.720 4.320 0.000 0.000 0.249 225 A C 0.583 178.162 177.584 -0.007 0.000 1.083 225 A CA 0.249 52.277 52.037 -0.014 0.000 0.768 225 A CB 0.222 19.216 19.000 -0.010 0.000 1.017 225 A HN 0.643 nan 8.150 nan 0.000 0.496 226 G N 1.170 109.962 108.800 -0.014 0.000 2.527 226 G HA2 0.454 4.415 3.960 0.000 0.000 0.248 226 G HA3 0.454 4.415 3.960 0.000 0.000 0.248 226 G C 0.012 174.938 174.900 0.044 0.000 1.231 226 G CA -0.727 44.378 45.100 0.008 0.000 0.838 226 G HN 0.765 nan 8.290 nan 0.000 0.570 227 L N 0.060 121.345 121.223 0.103 0.000 2.456 227 L HA 0.197 4.538 4.340 0.000 0.000 0.272 227 L C 0.166 177.164 176.870 0.214 0.000 1.189 227 L CA -0.122 54.820 54.840 0.170 0.000 0.846 227 L CB 0.392 42.583 42.059 0.220 0.000 1.111 227 L HN 0.377 nan 8.230 nan 0.000 0.475 228 c N 1.735 120.436 118.600 0.168 0.000 2.707 228 c HA 0.773 5.343 4.570 0.000 0.000 0.313 228 c C -0.553 173.662 174.090 0.209 0.000 1.209 228 c CA -0.824 55.511 56.329 0.010 0.000 1.635 228 c CB 1.225 43.678 42.510 -0.094 0.000 2.206 228 c HN 0.971 nan 8.230 nan 0.000 0.485 229 W N -0.327 120.936 121.300 -0.062 0.000 2.961 229 W HA 0.712 5.373 4.660 0.001 0.000 0.368 229 W C -1.623 174.845 176.519 -0.085 0.000 1.213 229 W CA -0.792 56.503 57.345 -0.085 0.000 1.173 229 W CB 0.034 29.425 29.460 -0.116 0.000 1.487 229 W HN 0.573 nan 8.180 nan 0.000 0.585 230 c N 2.583 121.233 118.600 0.083 0.000 2.411 230 c HA 0.856 5.427 4.570 0.000 0.000 0.330 230 c C 0.509 174.557 174.090 -0.071 0.000 1.224 230 c CA -0.509 55.782 56.329 -0.063 0.000 1.770 230 c CB 0.434 42.899 42.510 -0.075 0.000 2.297 230 c HN 0.664 nan 8.230 nan 0.000 0.507 231 V N 0.027 119.842 119.914 -0.164 0.000 3.102 231 V HA 0.636 4.756 4.120 0.000 0.000 0.312 231 V C -1.420 174.449 176.094 -0.375 0.000 1.135 231 V CA -0.943 61.206 62.300 -0.251 0.000 1.022 231 V CB 1.199 32.940 31.823 -0.136 0.000 1.056 231 V HN 0.716 nan 8.190 nan 0.000 0.436 232 Y N 2.264 122.327 120.300 -0.395 0.000 2.465 232 Y HA 0.358 4.908 4.550 0.000 0.000 0.331 232 Y C -1.629 173.891 175.900 -0.634 0.000 1.102 232 Y CA -1.528 56.092 58.100 -0.800 0.000 1.358 232 Y CB 0.567 38.122 38.460 -1.508 0.000 1.213 232 Y HN 0.484 nan 8.280 nan 0.000 0.525 233 P HA -0.178 nan 4.420 nan 0.000 0.219 233 P C 0.860 178.353 177.300 0.322 0.000 1.146 233 P CA 1.675 64.861 63.100 0.142 0.000 0.808 233 P CB -0.067 31.751 31.700 0.197 0.000 0.779 234 W N 0.418 121.849 121.300 0.219 0.000 2.770 234 W HA 0.075 4.736 4.660 0.001 0.000 0.256 234 W C 0.956 177.749 176.519 0.458 0.000 1.291 234 W CA 0.867 58.368 57.345 0.261 0.000 1.396 234 W CB -1.339 28.127 29.460 0.010 0.000 1.114 234 W HN 0.022 nan 8.180 nan 0.000 0.637 235 N N -0.507 118.185 118.700 -0.013 0.000 2.075 235 N HA 0.128 4.869 4.740 0.000 0.000 0.226 235 N C 1.434 176.695 175.510 -0.415 0.000 1.343 235 N CA 0.428 53.475 53.050 -0.006 0.000 0.881 235 N CB -0.074 38.398 38.487 -0.025 0.000 1.100 235 N HN 0.224 nan 8.380 nan 0.000 0.495 236 G N 0.675 109.039 108.800 -0.727 0.000 2.153 236 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 236 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 236 G C -0.484 174.167 174.900 -0.414 0.000 0.994 236 G CA 0.579 45.012 45.100 -1.113 0.000 0.698 236 G HN 0.493 nan 8.290 nan 0.000 0.521 237 K N 0.073 120.333 120.400 -0.234 0.000 2.172 237 K HA 0.397 4.717 4.320 0.000 0.000 0.276 237 K C 0.833 177.378 176.600 -0.090 0.000 1.013 237 K CA -0.856 55.379 56.287 -0.088 0.000 0.913 237 K CB 1.195 33.691 32.500 -0.007 0.000 1.055 237 K HN 0.272 nan 8.250 nan 0.000 0.461 238 R N 3.227 123.692 120.500 -0.058 0.000 2.538 238 R HA 0.008 4.348 4.340 0.000 0.000 0.282 238 R C -0.237 175.947 176.300 -0.193 0.000 1.009 238 R CA -0.056 56.006 56.100 -0.063 0.000 1.063 238 R CB 0.146 30.374 30.300 -0.119 0.000 0.945 238 R HN 0.539 nan 8.270 nan 0.000 0.414 239 I N 8.240 128.595 120.570 -0.359 0.000 2.587 239 I HA 0.054 4.224 4.170 0.000 0.000 0.284 239 I C -1.781 174.237 176.117 -0.166 0.000 1.134 239 I CA -1.788 59.224 61.300 -0.480 0.000 1.410 239 I CB 0.762 38.408 38.000 -0.589 0.000 1.392 239 I HN 0.455 nan 8.210 nan 0.000 0.545 240 P HA 0.016 nan 4.420 nan 0.000 0.265 240 P C 0.809 178.097 177.300 -0.019 0.000 1.193 240 P CA 0.561 63.651 63.100 -0.017 0.000 0.765 240 P CB 0.614 32.334 31.700 0.033 0.000 0.823 241 G N 1.667 110.453 108.800 -0.023 0.000 2.162 241 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 241 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 241 G C 0.285 175.173 174.900 -0.019 0.000 0.976 241 G CA 0.331 45.422 45.100 -0.015 0.000 0.655 241 G HN 0.797 nan 8.290 nan 0.000 0.533 242 S N 0.492 116.173 115.700 -0.032 0.000 2.616 242 S HA 0.807 5.277 4.470 0.000 0.000 0.277 242 S C -1.774 172.824 174.600 -0.005 0.000 1.234 242 S CA -1.016 57.169 58.200 -0.025 0.000 1.028 242 S CB 2.552 65.722 63.200 -0.050 0.000 0.988 242 S HN 0.305 nan 8.310 nan 0.000 0.522 243 P HA 0.406 nan 4.420 nan 0.000 0.276 243 P C -1.120 176.213 177.300 0.056 0.000 1.244 243 P CA -0.414 62.697 63.100 0.018 0.000 0.801 243 P CB 0.513 32.220 31.700 0.012 0.000 1.006 244 E N 1.465 121.695 120.200 0.051 0.000 2.218 244 E HA 0.569 4.919 4.350 0.000 0.000 0.263 244 E C -0.838 175.799 176.600 0.062 0.000 0.879 244 E CA -0.728 55.729 56.400 0.094 0.000 0.762 244 E CB 0.642 30.376 29.700 0.056 0.000 1.166 244 E HN 0.468 nan 8.360 nan 0.000 0.415 245 I N -0.085 120.529 120.570 0.074 0.000 3.006 245 I HA 0.510 4.680 4.170 0.000 0.000 0.306 245 I C -0.558 175.588 176.117 0.048 0.000 1.250 245 I CA -1.313 60.013 61.300 0.044 0.000 0.996 245 I CB 2.106 40.120 38.000 0.023 0.000 1.261 245 I HN 0.289 nan 8.210 nan 0.000 0.442 246 R N 2.746 123.264 120.500 0.031 0.000 3.710 246 R HA 0.583 4.923 4.340 0.000 0.000 0.201 246 R C -0.053 176.252 176.300 0.007 0.000 1.641 246 R CA -0.045 56.069 56.100 0.023 0.000 1.390 246 R CB -0.188 30.122 30.300 0.017 0.000 1.341 246 R HN 0.961 nan 8.270 nan 0.000 0.728 247 G N 0.403 109.204 108.800 0.002 0.000 2.313 247 G HA2 -0.096 3.864 3.960 0.000 0.000 0.296 247 G HA3 -0.096 3.864 3.960 0.000 0.000 0.296 247 G C -1.819 173.068 174.900 -0.021 0.000 1.356 247 G CA -0.876 44.217 45.100 -0.012 0.000 0.833 247 G HN 0.241 nan 8.290 nan 0.000 0.552 248 D N 0.545 120.927 120.400 -0.030 0.000 2.358 248 D HA 0.317 4.957 4.640 0.000 0.000 0.258 248 D C -1.176 175.107 176.300 -0.029 0.000 1.223 248 D CA -1.249 52.726 54.000 -0.041 0.000 0.886 248 D CB 1.853 42.627 40.800 -0.044 0.000 1.120 248 D HN -0.009 nan 8.370 nan 0.000 0.482 249 P HA 0.032 nan 4.420 nan 0.000 0.241 249 P C -0.744 176.545 177.300 -0.018 0.000 1.191 249 P CA 0.157 63.249 63.100 -0.015 0.000 0.771 249 P CB 0.004 31.701 31.700 -0.005 0.000 0.929 250 N N -2.188 116.496 118.700 -0.027 0.000 2.699 250 N HA -0.125 4.616 4.740 0.000 0.000 0.257 250 N C -0.434 175.064 175.510 -0.020 0.000 1.077 250 N CA -0.400 52.636 53.050 -0.023 0.000 0.702 250 N CB -1.870 36.608 38.487 -0.015 0.000 0.886 250 N HN 0.210 nan 8.380 nan 0.000 0.549 251 c N 0.000 118.582 118.600 -0.029 0.000 2.653 251 c HA 0.000 4.570 4.570 0.000 0.000 0.325 251 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 251 c CB 0.000 42.481 42.510 -0.048 0.000 2.134 251 c HN 0.000 nan 8.230 nan 0.000 0.568