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 1xj6_1_B DATA FIRST_RESID 151 DATA SEQUENCE TIPDAMIVID GHGIIQLFST AAERLFGWSE LEAIGQNVNI LMPEPDRSRH DATA SEQUENCE DSYISRYRTT SDPHIIGIGR IVTGKRRDGT TFPMHLSIGE MQSGGEPYFT DATA SEQUENCE GFVRDLT 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.673 174.700 -0.044 0.000 1.109 151 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 151 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 152 I N 5.446 125.983 120.570 -0.054 0.000 2.325 152 I HA 0.553 4.724 4.170 0.000 0.000 0.291 152 I C -1.992 174.129 176.117 0.007 0.000 1.019 152 I CA -2.302 58.948 61.300 -0.082 0.000 1.302 152 I CB 0.898 38.789 38.000 -0.181 0.000 1.401 152 I HN 0.046 nan 8.210 nan 0.000 0.485 153 P HA 0.090 nan 4.420 nan 0.000 0.269 153 P C -0.559 176.855 177.300 0.191 0.000 1.217 153 P CA 0.022 63.209 63.100 0.144 0.000 0.783 153 P CB 0.775 32.594 31.700 0.198 0.000 0.898 154 D N -0.250 120.224 120.400 0.124 0.000 2.333 154 D HA 0.077 4.717 4.640 0.000 0.000 0.208 154 D C 0.755 177.100 176.300 0.075 0.000 0.984 154 D CA 0.431 54.491 54.000 0.100 0.000 0.873 154 D CB -0.115 40.715 40.800 0.050 0.000 0.935 154 D HN 0.434 nan 8.370 nan 0.000 0.521 155 A N 1.346 124.208 122.820 0.070 0.000 2.376 155 A HA 0.429 4.749 4.320 0.000 0.000 0.298 155 A C 0.015 177.579 177.584 -0.035 0.000 1.271 155 A CA -0.160 51.881 52.037 0.007 0.000 0.926 155 A CB -0.308 18.717 19.000 0.042 0.000 1.141 155 A HN 0.174 nan 8.150 nan 0.000 0.539 156 M N 3.681 123.191 119.600 -0.150 0.000 2.465 156 M HA 0.765 5.245 4.480 0.000 0.000 0.316 156 M C -1.818 174.299 176.300 -0.304 0.000 1.121 156 M CA -0.598 54.501 55.300 -0.335 0.000 0.934 156 M CB 1.351 33.755 32.600 -0.328 0.000 1.692 156 M HN 0.526 nan 8.290 nan 0.000 0.444 157 I N 4.350 124.735 120.570 -0.310 0.000 2.569 157 I HA 0.486 4.656 4.170 0.000 0.000 0.290 157 I C -1.251 174.802 176.117 -0.106 0.000 1.088 157 I CA -0.934 60.278 61.300 -0.147 0.000 1.047 157 I CB 2.379 40.327 38.000 -0.086 0.000 1.237 157 I HN 0.381 nan 8.210 nan 0.000 0.421 158 V N 6.439 126.345 119.914 -0.014 0.000 2.495 158 V HA 0.576 4.696 4.120 0.000 0.000 0.298 158 V C -0.128 176.032 176.094 0.110 0.000 1.031 158 V CA -0.560 61.765 62.300 0.042 0.000 0.871 158 V CB 1.874 33.712 31.823 0.025 0.000 0.988 158 V HN 0.600 nan 8.190 nan 0.000 0.432 159 I N 0.903 121.576 120.570 0.173 0.000 2.892 159 I HA 0.833 5.003 4.170 0.000 0.000 0.306 159 I C -0.450 175.801 176.117 0.222 0.000 1.078 159 I CA -0.869 60.537 61.300 0.177 0.000 1.032 159 I CB 2.255 40.346 38.000 0.150 0.000 1.229 159 I HN 0.626 nan 8.210 nan 0.000 0.435 160 D N 2.580 123.042 120.400 0.103 0.000 2.506 160 D HA 0.263 4.903 4.640 0.000 0.000 0.272 160 D C 1.303 177.545 176.300 -0.096 0.000 1.214 160 D CA -0.357 53.535 54.000 -0.180 0.000 1.067 160 D CB 0.489 41.145 40.800 -0.240 0.000 1.117 160 D HN 0.767 nan 8.370 nan 0.000 0.578 161 G N -2.114 106.497 108.800 -0.314 0.000 2.586 161 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 161 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 161 G C 0.676 175.517 174.900 -0.099 0.000 1.128 161 G CA 0.562 45.573 45.100 -0.148 0.000 0.774 161 G HN 0.665 nan 8.290 nan 0.000 0.543 162 H N -1.507 117.585 119.070 0.037 0.000 2.592 162 H HA 0.347 4.903 4.556 0.000 0.000 0.279 162 H C 1.856 177.201 175.328 0.028 0.000 1.089 162 H CA -0.158 55.904 56.048 0.023 0.000 1.150 162 H CB 0.841 30.600 29.762 -0.006 0.000 1.575 162 H HN 0.307 nan 8.280 nan 0.000 0.547 163 G N 1.269 110.156 108.800 0.145 0.000 2.159 163 G HA2 -0.256 3.704 3.960 0.000 0.000 0.256 163 G HA3 -0.256 3.704 3.960 0.000 0.000 0.256 163 G C 0.016 174.946 174.900 0.051 0.000 0.977 163 G CA -0.079 45.084 45.100 0.105 0.000 0.652 163 G HN 0.191 nan 8.290 nan 0.000 0.531 164 I N 1.803 122.409 120.570 0.059 0.000 2.416 164 I HA 0.310 4.480 4.170 0.000 0.000 0.288 164 I C 1.389 177.518 176.117 0.020 0.000 1.051 164 I CA -1.433 59.878 61.300 0.018 0.000 1.375 164 I CB 0.588 38.609 38.000 0.036 0.000 1.407 164 I HN 0.069 nan 8.210 nan 0.000 0.516 165 I N 6.780 127.331 120.570 -0.032 0.000 2.668 165 I HA -0.085 4.085 4.170 0.000 0.000 0.285 165 I C 1.314 177.442 176.117 0.018 0.000 1.168 165 I CA 0.270 61.560 61.300 -0.016 0.000 1.424 165 I CB 0.515 38.451 38.000 -0.107 0.000 1.377 165 I HN 0.580 nan 8.210 nan 0.000 0.560 166 Q N 5.671 125.510 119.800 0.065 0.000 2.431 166 Q HA 0.370 4.710 4.340 0.000 0.000 0.244 166 Q C -0.050 175.984 176.000 0.056 0.000 0.880 166 Q CA 0.378 56.223 55.803 0.070 0.000 0.954 166 Q CB 1.379 30.188 28.738 0.118 0.000 1.105 166 Q HN 0.629 nan 8.270 nan 0.000 0.558 167 L N -0.017 121.251 121.223 0.075 0.000 2.455 167 L HA 0.567 4.907 4.340 0.000 0.000 0.264 167 L C -1.853 175.120 176.870 0.172 0.000 0.968 167 L CA -0.838 54.053 54.840 0.085 0.000 0.827 167 L CB 2.100 44.175 42.059 0.027 0.000 1.317 167 L HN -0.095 nan 8.230 nan 0.000 0.407 168 F N 3.767 123.703 119.950 -0.022 0.000 2.745 168 F HA 0.429 4.956 4.527 0.000 0.000 0.343 168 F C 0.143 175.954 175.800 0.019 0.000 1.196 168 F CA -0.479 57.514 58.000 -0.012 0.000 1.021 168 F CB 1.681 40.675 39.000 -0.010 0.000 1.297 168 F HN 0.532 nan 8.300 nan 0.000 0.486 169 S N 2.365 117.973 115.700 -0.153 0.000 2.589 169 S HA 0.143 4.613 4.470 0.000 0.000 0.265 169 S C 1.157 175.714 174.600 -0.072 0.000 1.342 169 S CA 0.072 58.221 58.200 -0.084 0.000 1.005 169 S CB 1.203 64.350 63.200 -0.089 0.000 0.909 169 S HN 0.655 nan 8.310 nan 0.000 0.555 170 T N 1.885 116.438 114.554 -0.003 0.000 2.684 170 T HA -0.110 4.240 4.350 0.000 0.000 0.267 170 T C 2.149 176.850 174.700 0.001 0.000 1.036 170 T CA 1.729 63.844 62.100 0.026 0.000 1.148 170 T CB -0.995 67.890 68.868 0.028 0.000 0.863 170 T HN 0.853 nan 8.240 nan 0.000 0.436 171 A N 1.173 123.978 122.820 -0.024 0.000 2.019 171 A HA 0.197 4.517 4.320 0.000 0.000 0.219 171 A C 2.575 180.126 177.584 -0.056 0.000 1.164 171 A CA 1.711 53.730 52.037 -0.029 0.000 0.644 171 A CB -0.882 18.109 19.000 -0.015 0.000 0.805 171 A HN 0.520 nan 8.150 nan 0.000 0.449 172 A N -0.124 122.610 122.820 -0.143 0.000 1.929 172 A HA -0.094 4.226 4.320 0.000 0.000 0.216 172 A C 1.875 179.443 177.584 -0.026 0.000 1.176 172 A CA 1.369 53.272 52.037 -0.225 0.000 0.628 172 A CB -0.430 18.075 19.000 -0.824 0.000 0.816 172 A HN 0.612 nan 8.150 nan 0.000 0.444 173 E N -0.199 120.028 120.200 0.046 0.000 2.085 173 E HA -0.216 4.134 4.350 0.000 0.000 0.194 173 E C 2.262 179.011 176.600 0.248 0.000 0.994 173 E CA 1.301 57.930 56.400 0.382 0.000 0.801 173 E CB -0.195 29.688 29.700 0.305 0.000 0.743 173 E HN 0.543 nan 8.360 nan 0.000 0.453 174 R N 0.196 120.757 120.500 0.102 0.000 2.092 174 R HA -0.110 4.230 4.340 0.000 0.000 0.231 174 R C 2.357 178.637 176.300 -0.033 0.000 1.119 174 R CA 0.715 56.833 56.100 0.029 0.000 0.970 174 R CB -0.205 30.089 30.300 -0.010 0.000 0.864 174 R HN 0.105 nan 8.270 nan 0.000 0.440 175 L N -0.580 120.597 121.223 -0.076 0.000 2.095 175 L HA 0.025 4.365 4.340 0.000 0.000 0.204 175 L C 1.285 177.934 176.870 -0.368 0.000 1.080 175 L CA 1.717 56.365 54.840 -0.319 0.000 0.759 175 L CB -0.052 41.743 42.059 -0.441 0.000 0.914 175 L HN 0.007 nan 8.230 nan 0.000 0.439 176 F N -0.686 119.382 119.950 0.196 0.000 2.746 176 F HA 0.380 4.907 4.527 -0.000 0.000 0.297 176 F C 1.885 177.868 175.800 0.305 0.000 1.113 176 F CA 0.512 58.736 58.000 0.373 0.000 1.367 176 F CB 0.021 39.402 39.000 0.635 0.000 1.111 176 F HN 0.159 nan 8.300 nan 0.000 0.590 177 G N -0.545 108.447 108.800 0.321 0.000 2.179 177 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 177 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 177 G C -0.200 174.723 174.900 0.038 0.000 0.977 177 G CA -0.273 44.882 45.100 0.092 0.000 0.641 177 G HN 0.256 nan 8.290 nan 0.000 0.533 178 W N 1.552 122.994 121.300 0.237 0.000 2.512 178 W HA 0.675 5.335 4.660 0.000 0.000 0.335 178 W C 0.894 177.504 176.519 0.152 0.000 1.088 178 W CA -0.177 57.233 57.345 0.109 0.000 1.236 178 W CB 1.279 30.697 29.460 -0.069 0.000 1.307 178 W HN 0.461 nan 8.180 nan 0.000 0.567 179 S N 0.133 116.011 115.700 0.298 0.000 2.632 179 S HA 0.125 4.595 4.470 0.000 0.000 0.271 179 S C 1.008 175.713 174.600 0.175 0.000 1.260 179 S CA -0.454 57.882 58.200 0.227 0.000 1.010 179 S CB 1.629 64.912 63.200 0.138 0.000 0.965 179 S HN 0.721 nan 8.310 nan 0.000 0.534 180 E N 1.125 121.457 120.200 0.219 0.000 2.130 180 E HA -0.185 4.165 4.350 0.000 0.000 0.196 180 E C 1.503 178.122 176.600 0.032 0.000 0.998 180 E CA 1.338 57.837 56.400 0.165 0.000 0.806 180 E CB -0.394 29.425 29.700 0.199 0.000 0.738 180 E HN 0.803 nan 8.360 nan 0.000 0.459 181 L N 0.278 121.532 121.223 0.051 0.000 2.191 181 L HA -0.155 4.185 4.340 0.000 0.000 0.212 181 L C 2.246 179.121 176.870 0.008 0.000 1.103 181 L CA 1.315 56.172 54.840 0.028 0.000 0.769 181 L CB -0.319 41.764 42.059 0.041 0.000 0.908 181 L HN 0.188 nan 8.230 nan 0.000 0.438 182 E N -0.129 120.086 120.200 0.025 0.000 2.190 182 E HA -0.010 4.340 4.350 0.000 0.000 0.191 182 E C 2.295 178.828 176.600 -0.112 0.000 0.978 182 E CA 0.733 57.163 56.400 0.050 0.000 0.839 182 E CB 0.042 29.888 29.700 0.243 0.000 0.787 182 E HN 0.437 nan 8.360 nan 0.000 0.473 183 A N 1.440 124.086 122.820 -0.290 0.000 1.898 183 A HA 0.013 4.333 4.320 0.000 0.000 0.214 183 A C 1.287 178.625 177.584 -0.410 0.000 1.183 183 A CA 0.231 51.891 52.037 -0.629 0.000 0.622 183 A CB -0.341 17.855 19.000 -1.340 0.000 0.824 183 A HN 0.071 nan 8.150 nan 0.000 0.444 184 I N 0.006 120.434 120.570 -0.237 0.000 2.683 184 I HA 0.252 4.422 4.170 0.000 0.000 0.286 184 I C 1.558 177.611 176.117 -0.106 0.000 1.175 184 I CA 1.234 62.459 61.300 -0.124 0.000 1.429 184 I CB 0.305 38.278 38.000 -0.045 0.000 1.371 184 I HN 0.534 nan 8.210 nan 0.000 0.569 185 G N 4.116 112.866 108.800 -0.084 0.000 2.195 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 185 G C 0.203 175.046 174.900 -0.096 0.000 0.984 185 G CA -0.474 44.587 45.100 -0.064 0.000 0.633 185 G HN 0.557 nan 8.290 nan 0.000 0.525 186 Q N 0.127 119.829 119.800 -0.162 0.000 2.214 186 Q HA 0.392 4.732 4.340 0.000 0.000 0.251 186 Q C 0.033 175.917 176.000 -0.193 0.000 0.936 186 Q CA -0.720 54.959 55.803 -0.206 0.000 0.894 186 Q CB 1.316 29.848 28.738 -0.344 0.000 1.252 186 Q HN 0.410 nan 8.270 nan 0.000 0.448 187 N N -0.394 118.203 118.700 -0.172 0.000 2.513 187 N HA -0.036 4.704 4.740 0.000 0.000 0.268 187 N C 0.990 176.372 175.510 -0.213 0.000 1.180 187 N CA -0.081 52.885 53.050 -0.141 0.000 0.948 187 N CB 0.865 39.289 38.487 -0.106 0.000 1.083 187 N HN 0.369 nan 8.380 nan 0.000 0.455 188 V N 3.312 123.111 119.914 -0.192 0.000 2.982 188 V HA -0.228 3.892 4.120 0.000 0.000 0.265 188 V C 1.515 177.406 176.094 -0.339 0.000 1.122 188 V CA 2.064 64.202 62.300 -0.269 0.000 1.143 188 V CB -1.084 30.602 31.823 -0.229 0.000 0.726 188 V HN 0.899 nan 8.190 nan 0.000 0.507 189 N N 1.523 120.056 118.700 -0.277 0.000 2.520 189 N HA -0.158 4.582 4.740 0.000 0.000 0.185 189 N C 1.563 176.955 175.510 -0.196 0.000 1.068 189 N CA 1.823 54.725 53.050 -0.246 0.000 0.911 189 N CB -1.029 37.373 38.487 -0.143 0.000 0.961 189 N HN 0.737 nan 8.380 nan 0.000 0.446 190 I N -2.909 117.512 120.570 -0.248 0.000 2.916 190 I HA 0.008 4.178 4.170 0.000 0.000 0.267 190 I C 0.921 176.938 176.117 -0.166 0.000 1.263 190 I CA 0.856 62.018 61.300 -0.230 0.000 1.471 190 I CB -0.215 37.510 38.000 -0.459 0.000 1.089 190 I HN 0.006 nan 8.210 nan 0.000 0.468 191 L N 1.741 122.825 121.223 -0.231 0.000 2.611 191 L HA 0.348 4.688 4.340 0.000 0.000 0.229 191 L C 0.609 177.490 176.870 0.018 0.000 1.137 191 L CA -0.092 54.658 54.840 -0.150 0.000 0.901 191 L CB -0.253 41.491 42.059 -0.525 0.000 1.098 191 L HN 0.421 nan 8.230 nan 0.000 0.456 192 M N -1.421 118.169 119.600 -0.017 0.000 2.658 192 M HA 0.695 5.175 4.480 0.000 0.000 0.295 192 M C -2.992 173.327 176.300 0.032 0.000 1.248 192 M CA -1.886 53.420 55.300 0.010 0.000 0.843 192 M CB 2.397 34.975 32.600 -0.037 0.000 1.749 192 M HN -0.349 nan 8.290 nan 0.000 0.464 193 P HA 0.345 nan 4.420 nan 0.000 0.283 193 P C -1.095 176.225 177.300 0.033 0.000 1.278 193 P CA -0.262 62.863 63.100 0.042 0.000 0.834 193 P CB 0.969 32.695 31.700 0.042 0.000 1.150 194 E N 1.057 121.275 120.200 0.030 0.000 2.392 194 E HA 0.104 4.454 4.350 0.000 0.000 0.259 194 E C -1.240 175.381 176.600 0.035 0.000 1.108 194 E CA -1.318 55.097 56.400 0.026 0.000 0.916 194 E CB 0.041 29.753 29.700 0.020 0.000 0.989 194 E HN 0.425 nan 8.360 nan 0.000 0.432 195 P HA -0.025 nan 4.420 nan 0.000 0.235 195 P C 0.338 177.660 177.300 0.038 0.000 1.177 195 P CA 0.457 63.579 63.100 0.036 0.000 0.785 195 P CB 0.488 32.215 31.700 0.045 0.000 0.885 196 D N 0.962 121.412 120.400 0.084 0.000 2.126 196 D HA -0.209 4.432 4.640 0.000 0.000 0.190 196 D C 2.062 178.370 176.300 0.014 0.000 1.001 196 D CA 1.138 55.214 54.000 0.127 0.000 0.841 196 D CB -0.469 40.459 40.800 0.212 0.000 0.949 196 D HN 0.201 nan 8.370 nan 0.000 0.446 197 R N 0.628 121.133 120.500 0.007 0.000 2.133 197 R HA -0.184 4.156 4.340 0.000 0.000 0.245 197 R C 2.231 178.496 176.300 -0.060 0.000 1.137 197 R CA 2.065 58.147 56.100 -0.030 0.000 0.947 197 R CB -0.245 30.043 30.300 -0.020 0.000 0.865 197 R HN 0.031 nan 8.270 nan 0.000 0.437 198 S N -0.384 115.279 115.700 -0.062 0.000 2.428 198 S HA -0.011 4.459 4.470 0.000 0.000 0.230 198 S C 1.583 176.097 174.600 -0.144 0.000 1.014 198 S CA 1.005 59.157 58.200 -0.080 0.000 0.957 198 S CB 0.006 63.175 63.200 -0.051 0.000 0.784 198 S HN 0.406 nan 8.310 nan 0.000 0.499 199 R N -0.502 119.855 120.500 -0.238 0.000 2.334 199 R HA 0.228 4.568 4.340 0.000 0.000 0.212 199 R C 1.820 177.551 176.300 -0.947 0.000 0.897 199 R CA -0.042 55.776 56.100 -0.469 0.000 1.056 199 R CB -0.130 29.922 30.300 -0.413 0.000 1.046 199 R HN 0.404 nan 8.270 nan 0.000 0.513 200 H N 1.479 120.085 119.070 -0.774 0.000 2.387 200 H HA -0.142 4.414 4.556 0.000 0.000 0.299 200 H C 0.715 175.829 175.328 -0.357 0.000 1.099 200 H CA 1.800 57.463 56.048 -0.642 0.000 1.315 200 H CB 0.407 30.038 29.762 -0.217 0.000 1.380 200 H HN 0.110 nan 8.280 nan 0.000 0.513 201 D N -0.419 119.875 120.400 -0.177 0.000 2.149 201 D HA -0.148 4.492 4.640 0.000 0.000 0.198 201 D C 2.456 178.676 176.300 -0.133 0.000 0.990 201 D CA 1.682 55.621 54.000 -0.101 0.000 0.839 201 D CB -0.256 40.503 40.800 -0.069 0.000 0.948 201 D HN 0.456 nan 8.370 nan 0.000 0.460 202 S N -1.002 114.579 115.700 -0.197 0.000 2.428 202 S HA -0.136 4.335 4.470 0.000 0.000 0.230 202 S C 2.122 176.710 174.600 -0.022 0.000 1.014 202 S CA 0.426 58.563 58.200 -0.105 0.000 0.957 202 S CB -0.789 62.353 63.200 -0.096 0.000 0.784 202 S HN 0.452 nan 8.310 nan 0.000 0.499 203 Y N 1.348 121.536 120.300 -0.186 0.000 2.181 203 Y HA -0.025 4.526 4.550 0.001 0.000 0.288 203 Y C 2.443 178.189 175.900 -0.258 0.000 1.146 203 Y CA 0.953 58.898 58.100 -0.259 0.000 1.164 203 Y CB -0.324 37.869 38.460 -0.445 0.000 0.982 203 Y HN 0.275 nan 8.280 nan 0.000 0.515 204 I N -0.671 119.831 120.570 -0.114 0.000 2.252 204 I HA -0.279 3.891 4.170 0.000 0.000 0.245 204 I C 2.337 178.449 176.117 -0.008 0.000 1.102 204 I CA 1.046 62.275 61.300 -0.118 0.000 1.385 204 I CB -0.438 37.497 38.000 -0.108 0.000 1.064 204 I HN 0.084 nan 8.210 nan 0.000 0.414 205 S N 0.529 116.229 115.700 0.001 0.000 2.370 205 S HA -0.188 4.282 4.470 0.000 0.000 0.226 205 S C 2.103 176.708 174.600 0.008 0.000 1.033 205 S CA 1.067 59.278 58.200 0.018 0.000 1.011 205 S CB -0.331 62.872 63.200 0.006 0.000 0.852 205 S HN 0.313 nan 8.310 nan 0.000 0.457 206 R N 0.719 121.221 120.500 0.003 0.000 2.097 206 R HA -0.138 4.202 4.340 0.000 0.000 0.236 206 R C 2.054 178.339 176.300 -0.026 0.000 1.135 206 R CA 1.900 57.991 56.100 -0.015 0.000 0.934 206 R CB -1.254 29.033 30.300 -0.022 0.000 0.846 206 R HN 0.543 nan 8.270 nan 0.000 0.431 207 Y N 1.302 121.519 120.300 -0.138 0.000 2.274 207 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 207 Y C 2.251 178.130 175.900 -0.035 0.000 1.145 207 Y CA 1.741 59.766 58.100 -0.126 0.000 1.203 207 Y CB -0.048 38.308 38.460 -0.173 0.000 0.984 207 Y HN 0.052 nan 8.280 nan 0.000 0.533 208 R N -1.059 119.405 120.500 -0.061 0.000 2.115 208 R HA -0.062 4.278 4.340 0.000 0.000 0.226 208 R C 1.789 178.015 176.300 -0.123 0.000 1.100 208 R CA 1.592 57.643 56.100 -0.083 0.000 0.980 208 R CB -0.426 29.907 30.300 0.055 0.000 0.875 208 R HN 0.442 nan 8.270 nan 0.000 0.445 209 T N -2.861 111.636 114.554 -0.095 0.000 3.145 209 T HA 0.075 4.426 4.350 0.000 0.000 0.255 209 T C 1.127 175.772 174.700 -0.093 0.000 1.039 209 T CA 0.606 62.660 62.100 -0.077 0.000 0.928 209 T CB 0.510 69.355 68.868 -0.040 0.000 1.029 209 T HN 0.251 nan 8.240 nan 0.000 0.554 210 T N -3.590 110.875 114.554 -0.148 0.000 3.092 210 T HA 0.236 4.586 4.350 0.000 0.000 0.273 210 T C 0.976 175.569 174.700 -0.177 0.000 0.898 210 T CA 0.517 62.543 62.100 -0.123 0.000 0.868 210 T CB -0.432 68.388 68.868 -0.079 0.000 1.228 210 T HN 0.207 nan 8.240 nan 0.000 0.555 211 S N 1.257 116.735 115.700 -0.370 0.000 3.350 211 S HA -0.156 4.315 4.470 0.000 0.000 0.341 211 S C -0.314 174.179 174.600 -0.177 0.000 1.176 211 S CA 1.225 59.142 58.200 -0.471 0.000 0.972 211 S CB -1.602 61.451 63.200 -0.244 0.000 0.953 211 S HN 0.832 nan 8.310 nan 0.000 0.565 212 D N 2.029 122.395 120.400 -0.056 0.000 2.454 212 D HA 0.365 5.005 4.640 0.000 0.000 0.225 212 D C -1.946 174.517 176.300 0.272 0.000 1.081 212 D CA -1.777 52.294 54.000 0.118 0.000 0.864 212 D CB 0.974 41.827 40.800 0.089 0.000 1.040 212 D HN 0.101 nan 8.370 nan 0.000 0.517 213 P HA 0.091 nan 4.420 nan 0.000 0.271 213 P C -0.019 177.435 177.300 0.256 0.000 1.216 213 P CA 0.106 63.347 63.100 0.235 0.000 0.771 213 P CB 1.279 33.086 31.700 0.178 0.000 0.864 214 H N 2.003 121.041 119.070 -0.054 0.000 2.695 214 H HA 0.174 4.730 4.556 0.000 0.000 0.267 214 H C 1.571 176.841 175.328 -0.096 0.000 0.973 214 H CA 0.320 56.323 56.048 -0.076 0.000 1.223 214 H CB 0.763 30.456 29.762 -0.114 0.000 1.442 214 H HN 0.381 nan 8.280 nan 0.000 0.478 215 I N -1.857 118.709 120.570 -0.007 0.000 4.433 215 I HA 0.242 4.412 4.170 0.000 0.000 0.322 215 I C 0.216 176.303 176.117 -0.050 0.000 1.284 215 I CA -0.126 61.146 61.300 -0.047 0.000 1.269 215 I CB 0.692 38.644 38.000 -0.081 0.000 1.219 215 I HN -0.127 nan 8.210 nan 0.000 0.436 216 I N 4.073 124.584 120.570 -0.098 0.000 2.741 216 I HA 0.079 4.249 4.170 0.000 0.000 0.288 216 I C 1.560 177.679 176.117 0.003 0.000 1.192 216 I CA 1.690 62.951 61.300 -0.066 0.000 1.426 216 I CB 0.300 38.203 38.000 -0.162 0.000 1.367 216 I HN 0.652 nan 8.210 nan 0.000 0.563 217 G N 5.043 113.862 108.800 0.032 0.000 2.267 217 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 217 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 217 G C 0.723 175.647 174.900 0.041 0.000 0.998 217 G CA 0.619 45.744 45.100 0.043 0.000 0.620 217 G HN 0.609 nan 8.290 nan 0.000 0.529 218 I N 0.469 121.059 120.570 0.033 0.000 3.132 218 I HA 0.506 4.676 4.170 0.000 0.000 0.255 218 I C 1.556 177.707 176.117 0.057 0.000 1.118 218 I CA 0.964 62.286 61.300 0.037 0.000 1.463 218 I CB 0.218 38.229 38.000 0.020 0.000 1.356 218 I HN 1.124 nan 8.210 nan 0.000 0.463 219 G N 1.778 110.588 108.800 0.016 0.000 2.692 219 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 219 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 219 G C -0.743 174.098 174.900 -0.099 0.000 1.243 219 G CA -0.801 44.273 45.100 -0.044 0.000 0.782 219 G HN 0.310 nan 8.290 nan 0.000 0.625 220 R N -0.542 119.776 120.500 -0.303 0.000 2.664 220 R HA 0.464 4.804 4.340 0.000 0.000 0.266 220 R C -0.505 175.669 176.300 -0.211 0.000 1.046 220 R CA -1.040 54.958 56.100 -0.170 0.000 0.885 220 R CB 1.497 31.737 30.300 -0.101 0.000 1.254 220 R HN 0.539 nan 8.270 nan 0.000 0.465 221 I N 3.569 124.108 120.570 -0.051 0.000 2.325 221 I HA 0.279 4.449 4.170 0.000 0.000 0.291 221 I C 0.413 176.511 176.117 -0.032 0.000 1.019 221 I CA -0.385 60.911 61.300 -0.007 0.000 1.302 221 I CB 1.061 39.094 38.000 0.056 0.000 1.401 221 I HN 0.345 nan 8.210 nan 0.000 0.485 222 V N 2.333 122.220 119.914 -0.046 0.000 3.139 222 V HA 0.664 4.784 4.120 0.000 0.000 0.310 222 V C -0.243 175.801 176.094 -0.083 0.000 1.260 222 V CA -0.574 61.697 62.300 -0.049 0.000 1.064 222 V CB 1.949 33.748 31.823 -0.040 0.000 1.160 222 V HN 0.577 nan 8.190 nan 0.000 0.470 223 T N 0.953 115.450 114.554 -0.094 0.000 2.792 223 T HA 0.763 5.113 4.350 0.000 0.000 0.280 223 T C 0.093 174.653 174.700 -0.232 0.000 0.990 223 T CA 0.217 62.216 62.100 -0.168 0.000 0.960 223 T CB 1.045 69.861 68.868 -0.086 0.000 0.939 223 T HN 1.295 nan 8.240 nan 0.000 0.439 224 G N 1.593 110.063 108.800 -0.551 0.000 2.491 224 G HA2 0.677 4.637 3.960 0.000 0.000 0.327 224 G HA3 0.677 4.637 3.960 0.000 0.000 0.327 224 G C -1.129 173.636 174.900 -0.225 0.000 1.189 224 G CA -0.681 44.143 45.100 -0.460 0.000 0.956 224 G HN 0.632 nan 8.290 nan 0.000 0.491 225 K N 0.415 120.939 120.400 0.207 0.000 2.507 225 K HA 0.342 4.662 4.320 0.000 0.000 0.252 225 K C 0.038 176.978 176.600 0.566 0.000 0.943 225 K CA -0.646 55.837 56.287 0.327 0.000 0.808 225 K CB 1.459 34.088 32.500 0.214 0.000 1.142 225 K HN 0.537 nan 8.250 nan 0.000 0.426 226 R N 2.040 122.846 120.500 0.510 0.000 2.637 226 R HA 0.169 4.509 4.340 0.000 0.000 0.269 226 R C 1.302 177.791 176.300 0.315 0.000 1.089 226 R CA -0.371 55.986 56.100 0.429 0.000 1.177 226 R CB 0.542 30.957 30.300 0.191 0.000 1.091 226 R HN 0.634 nan 8.270 nan 0.000 0.540 227 R N 1.188 121.790 120.500 0.171 0.000 2.091 227 R HA -0.174 4.167 4.340 0.000 0.000 0.238 227 R C 0.944 177.190 176.300 -0.089 0.000 1.136 227 R CA 2.274 58.288 56.100 -0.143 0.000 0.959 227 R CB -0.261 29.570 30.300 -0.781 0.000 0.856 227 R HN 0.724 nan 8.270 nan 0.000 0.437 228 D N -1.347 119.021 120.400 -0.053 0.000 2.390 228 D HA 0.010 4.651 4.640 0.000 0.000 0.235 228 D C 1.079 177.390 176.300 0.019 0.000 1.040 228 D CA 0.960 54.939 54.000 -0.034 0.000 0.923 228 D CB -0.009 40.771 40.800 -0.033 0.000 0.886 228 D HN 0.459 nan 8.370 nan 0.000 0.532 229 G N -0.199 108.640 108.800 0.065 0.000 2.225 229 G HA2 -0.292 3.669 3.960 0.000 0.000 0.254 229 G HA3 -0.292 3.669 3.960 0.000 0.000 0.254 229 G C 0.533 175.493 174.900 0.100 0.000 0.988 229 G CA 0.513 45.664 45.100 0.084 0.000 0.625 229 G HN 0.860 nan 8.290 nan 0.000 0.527 230 T N 0.618 115.234 114.554 0.103 0.000 2.884 230 T HA 0.562 4.912 4.350 0.000 0.000 0.298 230 T C 0.607 175.428 174.700 0.202 0.000 0.998 230 T CA 0.769 62.940 62.100 0.118 0.000 1.124 230 T CB 1.591 70.510 68.868 0.085 0.000 0.931 230 T HN 1.259 nan 8.240 nan 0.000 0.531 231 T N 0.513 115.178 114.554 0.185 0.000 2.936 231 T HA 0.776 5.126 4.350 0.000 0.000 0.282 231 T C -0.488 174.392 174.700 0.300 0.000 1.003 231 T CA -1.022 61.201 62.100 0.205 0.000 1.005 231 T CB 0.946 69.867 68.868 0.089 0.000 1.097 231 T HN 1.011 nan 8.240 nan 0.000 0.532 232 F N -1.866 118.107 119.950 0.038 0.000 2.719 232 F HA 0.725 5.252 4.527 0.000 0.000 0.309 232 F C -3.280 172.536 175.800 0.027 0.000 1.138 232 F CA -2.407 55.603 58.000 0.017 0.000 0.943 232 F CB 0.874 39.865 39.000 -0.015 0.000 1.304 232 F HN 0.473 nan 8.300 nan 0.000 0.445 233 P HA 0.426 nan 4.420 nan 0.000 0.285 233 P C -1.322 176.020 177.300 0.070 0.000 1.259 233 P CA -0.228 62.877 63.100 0.009 0.000 0.794 233 P CB 1.752 33.491 31.700 0.066 0.000 0.940 234 M N 0.885 120.478 119.600 -0.012 0.000 2.470 234 M HA 0.429 4.909 4.480 0.000 0.000 0.285 234 M C -1.141 175.217 176.300 0.098 0.000 1.213 234 M CA -0.882 54.473 55.300 0.091 0.000 0.901 234 M CB 2.695 35.319 32.600 0.041 0.000 1.718 234 M HN 0.273 nan 8.290 nan 0.000 0.469 235 H N 2.678 121.792 119.070 0.074 0.000 2.502 235 H HA 0.672 5.228 4.556 0.000 0.000 0.327 235 H C -2.154 173.226 175.328 0.087 0.000 1.099 235 H CA -0.479 55.608 56.048 0.064 0.000 1.323 235 H CB 1.796 31.594 29.762 0.059 0.000 1.450 235 H HN 0.778 nan 8.280 nan 0.000 0.502 236 L N 3.988 124.942 121.223 -0.449 0.000 2.356 236 L HA 0.348 4.689 4.340 0.000 0.000 0.277 236 L C -1.114 175.636 176.870 -0.201 0.000 0.996 236 L CA -0.214 54.518 54.840 -0.179 0.000 0.822 236 L CB 1.925 43.932 42.059 -0.087 0.000 1.256 236 L HN 0.449 nan 8.230 nan 0.000 0.413 237 S N 5.907 121.646 115.700 0.066 0.000 2.473 237 S HA 0.753 5.223 4.470 0.000 0.000 0.307 237 S C -0.722 173.999 174.600 0.201 0.000 1.094 237 S CA -0.531 57.755 58.200 0.143 0.000 1.070 237 S CB 1.267 64.610 63.200 0.238 0.000 1.019 237 S HN 0.423 nan 8.310 nan 0.000 0.480 238 I N 2.251 122.901 120.570 0.133 0.000 2.569 238 I HA 0.664 4.835 4.170 0.000 0.000 0.296 238 I C 0.628 176.848 176.117 0.171 0.000 1.028 238 I CA -0.479 60.905 61.300 0.141 0.000 1.082 238 I CB 1.424 39.439 38.000 0.025 0.000 1.264 238 I HN 0.749 nan 8.210 nan 0.000 0.429 239 G N 3.434 112.377 108.800 0.238 0.000 2.569 239 G HA2 0.634 4.594 3.960 0.000 0.000 0.300 239 G HA3 0.634 4.594 3.960 0.000 0.000 0.300 239 G C -1.493 173.555 174.900 0.246 0.000 1.269 239 G CA -0.397 44.835 45.100 0.220 0.000 0.959 239 G HN 0.598 nan 8.290 nan 0.000 0.478 240 E N -0.310 119.998 120.200 0.179 0.000 2.288 240 E HA 0.702 5.052 4.350 0.000 0.000 0.268 240 E C -0.437 176.173 176.600 0.017 0.000 0.885 240 E CA -0.831 55.619 56.400 0.083 0.000 0.767 240 E CB 1.926 31.726 29.700 0.167 0.000 1.220 240 E HN 0.681 nan 8.360 nan 0.000 0.427 241 M N 0.942 120.502 119.600 -0.066 0.000 2.721 241 M HA 0.484 4.964 4.480 0.000 0.000 0.271 241 M C -1.817 174.476 176.300 -0.012 0.000 1.259 241 M CA -0.990 54.303 55.300 -0.011 0.000 0.835 241 M CB 2.320 34.934 32.600 0.023 0.000 1.689 241 M HN 0.201 nan 8.290 nan 0.000 0.470 242 Q N 1.165 120.977 119.800 0.020 0.000 2.342 242 Q HA 0.693 5.033 4.340 0.000 0.000 0.267 242 Q C -1.490 174.553 176.000 0.072 0.000 1.038 242 Q CA -0.527 55.303 55.803 0.046 0.000 0.832 242 Q CB 2.264 31.009 28.738 0.011 0.000 1.323 242 Q HN 0.813 nan 8.270 nan 0.000 0.448 243 S N -0.145 115.639 115.700 0.139 0.000 2.720 243 S HA 0.526 4.996 4.470 0.000 0.000 0.278 243 S C 0.229 174.896 174.600 0.112 0.000 1.172 243 S CA 0.360 58.604 58.200 0.073 0.000 1.019 243 S CB 0.521 63.683 63.200 -0.063 0.000 1.049 243 S HN 0.917 nan 8.310 nan 0.000 0.483 244 G N 2.872 111.703 108.800 0.052 0.000 2.221 244 G HA2 -0.017 3.943 3.960 0.000 0.000 0.265 244 G HA3 -0.017 3.943 3.960 0.000 0.000 0.265 244 G C 1.266 176.191 174.900 0.041 0.000 1.041 244 G CA 0.763 45.890 45.100 0.046 0.000 0.807 244 G HN 2.239 nan 8.290 nan 0.000 0.502 245 G N -1.666 107.153 108.800 0.031 0.000 2.148 245 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 245 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 245 G C 0.006 174.899 174.900 -0.011 0.000 0.981 245 G CA 1.063 46.168 45.100 0.009 0.000 0.670 245 G HN 1.102 nan 8.290 nan 0.000 0.528 246 E N 0.742 120.944 120.200 0.003 0.000 2.238 246 E HA 0.459 4.809 4.350 0.000 0.000 0.267 246 E C -2.643 173.854 176.600 -0.173 0.000 0.887 246 E CA -2.143 54.194 56.400 -0.105 0.000 0.769 246 E CB 2.860 32.476 29.700 -0.139 0.000 1.187 246 E HN 0.165 nan 8.360 nan 0.000 0.416 247 P HA 0.189 nan 4.420 nan 0.000 0.284 247 P C -1.392 175.470 177.300 -0.730 0.000 1.253 247 P CA -0.141 62.709 63.100 -0.417 0.000 0.800 247 P CB 0.666 32.132 31.700 -0.390 0.000 0.961 248 Y N 0.796 120.810 120.300 -0.476 0.000 2.524 248 Y HA 0.500 5.050 4.550 0.000 0.000 0.347 248 Y C -0.187 175.397 175.900 -0.528 0.000 1.005 248 Y CA -0.543 57.342 58.100 -0.358 0.000 1.025 248 Y CB 1.905 40.271 38.460 -0.157 0.000 1.275 248 Y HN 0.193 nan 8.280 nan 0.000 0.460 249 F N 0.743 120.779 119.950 0.143 0.000 2.482 249 F HA 0.561 5.088 4.527 -0.000 0.000 0.331 249 F C -0.010 175.829 175.800 0.065 0.000 1.115 249 F CA -0.995 57.057 58.000 0.086 0.000 0.955 249 F CB 2.145 41.169 39.000 0.041 0.000 1.136 249 F HN 0.345 nan 8.300 nan 0.000 0.452 250 T N -0.149 114.533 114.554 0.215 0.000 2.758 250 T HA 0.746 5.096 4.350 0.000 0.000 0.285 250 T C -0.111 174.589 174.700 0.001 0.000 0.981 250 T CA -0.797 61.335 62.100 0.055 0.000 0.965 250 T CB 1.340 70.269 68.868 0.103 0.000 0.927 250 T HN 0.853 nan 8.240 nan 0.000 0.448 251 G N 2.280 110.964 108.800 -0.192 0.000 2.415 251 G HA2 0.642 4.602 3.960 0.000 0.000 0.327 251 G HA3 0.642 4.602 3.960 0.000 0.000 0.327 251 G C -1.266 173.381 174.900 -0.422 0.000 1.182 251 G CA -0.843 44.172 45.100 -0.142 0.000 0.924 251 G HN 0.651 nan 8.290 nan 0.000 0.470 252 F N 1.539 121.532 119.950 0.073 0.000 2.467 252 F HA 0.517 5.044 4.527 0.000 0.000 0.336 252 F C 0.082 175.946 175.800 0.107 0.000 1.123 252 F CA -0.816 57.232 58.000 0.081 0.000 0.964 252 F CB 2.626 41.673 39.000 0.078 0.000 1.136 252 F HN 0.197 nan 8.300 nan 0.000 0.447 253 V N 3.511 123.564 119.914 0.230 0.000 2.495 253 V HA 0.609 4.729 4.120 0.000 0.000 0.298 253 V C -0.627 175.592 176.094 0.208 0.000 1.031 253 V CA -0.877 61.559 62.300 0.227 0.000 0.871 253 V CB 1.934 33.918 31.823 0.267 0.000 0.988 253 V HN 0.525 nan 8.190 nan 0.000 0.432 254 R N 2.600 123.231 120.500 0.218 0.000 2.337 254 R HA 0.378 4.718 4.340 0.000 0.000 0.319 254 R C -0.705 175.700 176.300 0.174 0.000 0.954 254 R CA -0.657 55.544 56.100 0.169 0.000 0.840 254 R CB 0.755 31.151 30.300 0.161 0.000 1.164 254 R HN 0.819 nan 8.270 nan 0.000 0.472 255 D N 4.282 124.759 120.400 0.128 0.000 2.346 255 D HA -0.012 4.628 4.640 0.000 0.000 0.267 255 D C -0.108 176.262 176.300 0.118 0.000 1.320 255 D CA 0.098 54.188 54.000 0.150 0.000 0.951 255 D CB 0.457 41.215 40.800 -0.069 0.000 1.079 255 D HN 0.571 nan 8.370 nan 0.000 0.509 256 L N 4.894 126.219 121.223 0.169 0.000 2.511 256 L HA 0.129 4.469 4.340 0.000 0.000 0.239 256 L C 0.566 177.493 176.870 0.094 0.000 1.400 256 L CA -0.376 54.532 54.840 0.113 0.000 1.226 256 L CB -1.682 40.446 42.059 0.115 0.000 1.475 256 L HN 0.611 nan 8.230 nan 0.000 0.428 257 T N 0.000 114.586 114.554 0.054 0.000 3.816 257 T HA 0.000 4.350 4.350 0.000 0.000 0.228 257 T CA 0.000 62.113 62.100 0.022 0.000 1.349 257 T CB 0.000 68.882 68.868 0.023 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658