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 1wwh_1_C DATA FIRST_RESID 171 DATA SEQUENCE DDTWVTVFGF PQASASYILL QFAQYGNILK HVMSNTGNWM HIRYQSKLQA DATA SEQUENCE RKALSKDGRI FGESIMIGVK PCIDKNVME 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 171 D HA 0.000 nan 4.640 nan 0.000 0.175 171 D C 0.000 176.431 176.300 0.218 0.000 2.045 171 D CA 0.000 54.105 54.000 0.176 0.000 0.868 171 D CB 0.000 40.987 40.800 0.312 0.000 0.688 172 D N 1.046 121.541 120.400 0.158 0.000 2.358 172 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 172 D C 1.568 177.959 176.300 0.152 0.000 1.094 172 D CA 0.768 54.850 54.000 0.138 0.000 0.907 172 D CB 0.114 40.967 40.800 0.088 0.000 0.893 172 D HN 0.434 nan 8.370 nan 0.000 0.528 173 T N -4.723 109.952 114.554 0.201 0.000 3.003 173 T HA 0.101 4.451 4.350 -0.000 0.000 0.261 173 T C 0.359 175.155 174.700 0.161 0.000 1.003 173 T CA -0.555 61.632 62.100 0.145 0.000 0.917 173 T CB -0.101 68.805 68.868 0.062 0.000 1.084 173 T HN -0.030 nan 8.240 nan 0.000 0.522 174 W N 1.582 122.964 121.300 0.136 0.000 2.351 174 W HA 0.658 5.318 4.660 -0.000 0.000 0.311 174 W C -0.614 176.001 176.519 0.161 0.000 1.168 174 W CA -0.583 56.847 57.345 0.142 0.000 1.200 174 W CB 1.321 30.829 29.460 0.080 0.000 1.221 174 W HN -0.095 nan 8.180 nan 0.000 0.519 175 V N 2.131 122.328 119.914 0.472 0.000 3.040 175 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 175 V C -0.344 175.988 176.094 0.396 0.000 1.115 175 V CA -1.020 61.501 62.300 0.368 0.000 0.998 175 V CB 2.327 34.359 31.823 0.349 0.000 1.042 175 V HN 0.408 nan 8.190 nan 0.000 0.433 176 T N 1.795 116.555 114.554 0.343 0.000 2.840 176 T HA 0.698 5.048 4.350 -0.000 0.000 0.287 176 T C -1.075 173.797 174.700 0.286 0.000 0.991 176 T CA -0.393 61.940 62.100 0.388 0.000 0.964 176 T CB 1.293 70.471 68.868 0.517 0.000 0.954 176 T HN 0.391 nan 8.240 nan 0.000 0.438 177 V N 6.539 126.555 119.914 0.170 0.000 2.532 177 V HA 0.849 4.969 4.120 -0.000 0.000 0.295 177 V C -0.265 176.046 176.094 0.363 0.000 1.041 177 V CA -0.559 61.747 62.300 0.009 0.000 0.926 177 V CB 0.763 32.307 31.823 -0.466 0.000 0.992 177 V HN 0.929 nan 8.190 nan 0.000 0.457 178 F N 0.188 120.259 119.950 0.201 0.000 2.745 178 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 178 F C 0.486 176.370 175.800 0.141 0.000 1.155 178 F CA -0.436 57.674 58.000 0.183 0.000 0.937 178 F CB 1.534 40.605 39.000 0.118 0.000 1.361 178 F HN 0.824 nan 8.300 nan 0.000 0.472 179 G N 0.337 109.245 108.800 0.180 0.000 2.148 179 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.203 179 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.203 179 G C -0.703 174.248 174.900 0.085 0.000 0.993 179 G CA -0.090 45.092 45.100 0.135 0.000 0.661 179 G HN 1.414 nan 8.290 nan 0.000 0.518 180 F N -0.251 119.767 119.950 0.114 0.000 2.546 180 F HA 0.886 5.413 4.527 -0.000 0.000 0.320 180 F C -2.132 173.705 175.800 0.061 0.000 1.076 180 F CA -3.427 54.621 58.000 0.080 0.000 0.928 180 F CB 1.076 40.118 39.000 0.070 0.000 1.189 180 F HN -0.024 nan 8.300 nan 0.000 0.465 181 P HA 0.065 nan 4.420 nan 0.000 0.272 181 P C 0.071 177.476 177.300 0.174 0.000 1.223 181 P CA -0.161 62.991 63.100 0.086 0.000 0.784 181 P CB 1.156 32.904 31.700 0.082 0.000 0.923 182 Q N 1.923 121.768 119.800 0.076 0.000 2.156 182 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 182 Q C 2.007 178.082 176.000 0.125 0.000 0.995 182 Q CA 2.562 58.421 55.803 0.094 0.000 0.877 182 Q CB -1.175 27.577 28.738 0.023 0.000 0.920 182 Q HN 0.676 nan 8.270 nan 0.000 0.416 183 A N -0.038 122.838 122.820 0.094 0.000 2.172 183 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 183 A C 1.961 179.599 177.584 0.090 0.000 1.154 183 A CA 1.208 53.290 52.037 0.074 0.000 0.701 183 A CB -0.004 19.023 19.000 0.045 0.000 0.789 183 A HN 0.231 nan 8.150 nan 0.000 0.465 184 S N -1.205 114.584 115.700 0.149 0.000 2.539 184 S HA 0.390 4.860 4.470 -0.000 0.000 0.221 184 S C 1.900 176.543 174.600 0.070 0.000 0.987 184 S CA 0.314 58.595 58.200 0.136 0.000 0.929 184 S CB 0.247 63.548 63.200 0.168 0.000 0.832 184 S HN 0.721 nan 8.310 nan 0.000 0.492 185 A N 2.594 125.463 122.820 0.082 0.000 1.884 185 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 185 A C 2.341 179.831 177.584 -0.156 0.000 1.197 185 A CA 2.408 54.386 52.037 -0.098 0.000 0.637 185 A CB -1.217 17.853 19.000 0.116 0.000 0.827 185 A HN 0.640 nan 8.150 nan 0.000 0.450 186 S N -1.614 114.061 115.700 -0.041 0.000 2.368 186 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 186 S C 1.955 176.520 174.600 -0.058 0.000 1.030 186 S CA 1.520 59.685 58.200 -0.057 0.000 0.999 186 S CB -0.916 62.277 63.200 -0.012 0.000 0.844 186 S HN 0.711 nan 8.310 nan 0.000 0.459 187 Y N 2.169 122.408 120.300 -0.101 0.000 2.274 187 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 187 Y C 1.951 177.788 175.900 -0.105 0.000 1.145 187 Y CA 1.143 59.196 58.100 -0.078 0.000 1.203 187 Y CB -0.253 38.186 38.460 -0.034 0.000 0.984 187 Y HN 0.174 nan 8.280 nan 0.000 0.533 188 I N -0.285 120.192 120.570 -0.154 0.000 2.333 188 I HA -0.189 3.981 4.170 -0.000 0.000 0.246 188 I C 2.283 178.249 176.117 -0.251 0.000 1.106 188 I CA 0.897 62.031 61.300 -0.277 0.000 1.411 188 I CB -1.304 36.356 38.000 -0.567 0.000 1.082 188 I HN 0.377 nan 8.210 nan 0.000 0.420 189 L N 0.846 121.896 121.223 -0.288 0.000 2.017 189 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 189 L C 2.323 179.061 176.870 -0.220 0.000 1.073 189 L CA 1.664 56.357 54.840 -0.244 0.000 0.745 189 L CB -0.931 40.951 42.059 -0.295 0.000 0.894 189 L HN 0.106 nan 8.230 nan 0.000 0.432 190 L N -0.505 120.565 121.223 -0.255 0.000 2.042 190 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 190 L C 2.552 179.241 176.870 -0.302 0.000 1.076 190 L CA 1.897 56.583 54.840 -0.257 0.000 0.749 190 L CB -0.892 41.016 42.059 -0.252 0.000 0.893 190 L HN 0.450 nan 8.230 nan 0.000 0.432 191 Q N -1.346 118.230 119.800 -0.374 0.000 2.079 191 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 191 Q C 1.916 177.604 176.000 -0.520 0.000 0.974 191 Q CA 1.820 57.386 55.803 -0.396 0.000 0.840 191 Q CB -0.313 28.208 28.738 -0.362 0.000 0.898 191 Q HN 0.552 nan 8.270 nan 0.000 0.430 192 F N -0.892 118.820 119.950 -0.396 0.000 2.811 192 F HA 0.165 4.692 4.527 -0.000 0.000 0.301 192 F C 1.686 177.324 175.800 -0.270 0.000 1.151 192 F CA 0.428 58.239 58.000 -0.316 0.000 1.412 192 F CB 0.066 39.027 39.000 -0.065 0.000 1.113 192 F HN 0.099 nan 8.300 nan 0.000 0.579 193 A N -0.112 122.581 122.820 -0.211 0.000 2.206 193 A HA -0.105 4.215 4.320 -0.000 0.000 0.211 193 A C 1.941 179.414 177.584 -0.185 0.000 1.158 193 A CA 0.562 52.507 52.037 -0.153 0.000 0.761 193 A CB -0.612 18.286 19.000 -0.169 0.000 0.801 193 A HN 0.529 nan 8.150 nan 0.000 0.473 194 Q N -1.514 118.038 119.800 -0.413 0.000 2.247 194 Q HA 0.118 4.458 4.340 -0.000 0.000 0.205 194 Q C 0.169 175.999 176.000 -0.284 0.000 0.896 194 Q CA 0.191 55.782 55.803 -0.353 0.000 0.950 194 Q CB -0.350 28.162 28.738 -0.378 0.000 1.054 194 Q HN 0.806 nan 8.270 nan 0.000 0.482 195 Y N -0.481 119.845 120.300 0.044 0.000 2.453 195 Y HA 0.462 5.012 4.550 -0.000 0.000 0.247 195 Y C 1.040 176.943 175.900 0.005 0.000 1.124 195 Y CA -0.399 57.692 58.100 -0.014 0.000 1.243 195 Y CB 1.661 40.070 38.460 -0.085 0.000 1.213 195 Y HN 0.312 nan 8.280 nan 0.000 0.523 196 G N 0.164 109.126 108.800 0.269 0.000 2.317 196 G HA2 0.083 4.043 3.960 -0.000 0.000 0.293 196 G HA3 0.083 4.043 3.960 -0.000 0.000 0.293 196 G C -2.054 172.997 174.900 0.252 0.000 1.287 196 G CA -1.193 44.063 45.100 0.260 0.000 0.850 196 G HN -0.052 nan 8.290 nan 0.000 0.515 197 N N 0.150 118.966 118.700 0.193 0.000 2.426 197 N HA 0.502 5.242 4.740 -0.000 0.000 0.257 197 N C -0.031 175.471 175.510 -0.012 0.000 1.002 197 N CA -0.311 52.777 53.050 0.064 0.000 0.942 197 N CB 1.370 39.874 38.487 0.030 0.000 1.112 197 N HN 0.396 nan 8.380 nan 0.000 0.499 198 I N 3.931 124.417 120.570 -0.140 0.000 2.329 198 I HA -0.019 4.151 4.170 -0.000 0.000 0.295 198 I C 0.544 176.550 176.117 -0.184 0.000 1.109 198 I CA -0.341 60.775 61.300 -0.307 0.000 1.297 198 I CB 0.476 38.263 38.000 -0.355 0.000 1.433 198 I HN 0.451 nan 8.210 nan 0.000 0.509 199 L N 5.479 126.589 121.223 -0.189 0.000 2.156 199 L HA 0.086 4.425 4.340 -0.000 0.000 0.208 199 L C 0.903 177.706 176.870 -0.112 0.000 1.095 199 L CA 1.379 56.144 54.840 -0.127 0.000 0.770 199 L CB -0.972 41.013 42.059 -0.123 0.000 0.914 199 L HN 0.522 nan 8.230 nan 0.000 0.439 200 K N -0.733 119.560 120.400 -0.179 0.000 2.562 200 K HA 0.335 4.655 4.320 -0.000 0.000 0.267 200 K C -1.573 174.985 176.600 -0.071 0.000 0.938 200 K CA -0.666 55.562 56.287 -0.097 0.000 0.840 200 K CB 1.571 34.020 32.500 -0.086 0.000 1.390 200 K HN 0.175 nan 8.250 nan 0.000 0.428 201 H N 0.209 119.250 119.070 -0.048 0.000 2.974 201 H HA 0.526 5.082 4.556 -0.000 0.000 0.366 201 H C -1.796 173.598 175.328 0.110 0.000 1.155 201 H CA -0.731 55.322 56.048 0.008 0.000 1.186 201 H CB 1.538 31.263 29.762 -0.061 0.000 1.799 201 H HN 0.188 nan 8.280 nan 0.000 0.541 202 V N 4.684 124.696 119.914 0.163 0.000 2.443 202 V HA 0.247 4.367 4.120 -0.000 0.000 0.293 202 V C 0.208 176.383 176.094 0.135 0.000 1.021 202 V CA -0.740 61.633 62.300 0.121 0.000 0.848 202 V CB 1.296 33.284 31.823 0.275 0.000 0.998 202 V HN 0.713 nan 8.190 nan 0.000 0.424 203 M N 2.510 122.151 119.600 0.067 0.000 2.359 203 M HA 0.485 4.964 4.480 -0.000 0.000 0.322 203 M C 0.294 176.559 176.300 -0.060 0.000 1.166 203 M CA -0.006 55.314 55.300 0.034 0.000 1.067 203 M CB 1.541 34.176 32.600 0.058 0.000 1.523 203 M HN 0.612 nan 8.290 nan 0.000 0.467 204 S N 0.397 115.971 115.700 -0.211 0.000 2.451 204 S HA 0.317 4.787 4.470 -0.000 0.000 0.301 204 S C 0.932 175.365 174.600 -0.278 0.000 1.116 204 S CA -0.797 57.205 58.200 -0.329 0.000 1.093 204 S CB 0.436 63.139 63.200 -0.828 0.000 1.017 204 S HN 0.770 nan 8.310 nan 0.000 0.482 205 N N 2.602 121.190 118.700 -0.186 0.000 2.396 205 N HA -0.120 4.620 4.740 -0.000 0.000 0.180 205 N C 1.284 176.690 175.510 -0.173 0.000 1.028 205 N CA 1.280 54.248 53.050 -0.137 0.000 0.893 205 N CB -0.208 38.230 38.487 -0.081 0.000 0.967 205 N HN 0.665 nan 8.380 nan 0.000 0.440 206 T N -2.002 112.403 114.554 -0.248 0.000 3.082 206 T HA 0.219 4.569 4.350 -0.000 0.000 0.235 206 T C 1.341 175.797 174.700 -0.407 0.000 0.991 206 T CA 0.208 62.160 62.100 -0.246 0.000 1.220 206 T CB -0.740 68.031 68.868 -0.161 0.000 0.909 206 T HN 0.144 nan 8.240 nan 0.000 0.424 207 G N 2.663 110.969 108.800 -0.824 0.000 2.539 207 G HA2 0.353 4.313 3.960 -0.000 0.000 0.258 207 G HA3 0.353 4.313 3.960 -0.000 0.000 0.258 207 G C 0.270 174.580 174.900 -0.984 0.000 1.202 207 G CA -0.582 43.738 45.100 -1.299 0.000 0.851 207 G HN 0.597 nan 8.290 nan 0.000 0.556 208 N N -0.289 118.122 118.700 -0.482 0.000 2.652 208 N HA 0.114 4.854 4.740 -0.000 0.000 0.259 208 N C -0.680 174.544 175.510 -0.477 0.000 1.240 208 N CA -0.521 52.241 53.050 -0.479 0.000 0.951 208 N CB -0.444 37.882 38.487 -0.267 0.000 1.281 208 N HN 0.660 nan 8.380 nan 0.000 0.507 209 W N -0.086 121.004 121.300 -0.349 0.000 3.118 209 W HA 0.649 5.309 4.660 -0.000 0.000 0.328 209 W C -1.135 175.390 176.519 0.009 0.000 1.239 209 W CA -1.333 55.947 57.345 -0.108 0.000 1.176 209 W CB 0.661 30.090 29.460 -0.051 0.000 1.433 209 W HN -0.010 nan 8.180 nan 0.000 0.562 210 M N 1.722 121.518 119.600 0.327 0.000 2.593 210 M HA 0.585 5.065 4.480 -0.000 0.000 0.290 210 M C -1.625 174.708 176.300 0.055 0.000 1.244 210 M CA -0.916 54.453 55.300 0.115 0.000 0.857 210 M CB 2.733 35.441 32.600 0.180 0.000 1.738 210 M HN 0.504 nan 8.290 nan 0.000 0.461 211 H N 2.202 121.483 119.070 0.351 0.000 2.466 211 H HA 0.634 5.190 4.556 -0.000 0.000 0.338 211 H C -1.237 174.302 175.328 0.351 0.000 1.091 211 H CA -0.526 55.759 56.048 0.395 0.000 1.207 211 H CB 1.858 31.884 29.762 0.440 0.000 1.466 211 H HN 0.684 nan 8.280 nan 0.000 0.493 212 I N 2.775 123.549 120.570 0.339 0.000 2.418 212 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 212 I C 0.332 176.279 176.117 -0.283 0.000 1.008 212 I CA -0.553 60.739 61.300 -0.014 0.000 1.104 212 I CB 1.953 39.867 38.000 -0.145 0.000 1.264 212 I HN 0.251 nan 8.210 nan 0.000 0.438 213 R N 6.223 126.253 120.500 -0.784 0.000 2.229 213 R HA 0.410 4.750 4.340 -0.000 0.000 0.332 213 R C -1.377 174.553 176.300 -0.617 0.000 0.989 213 R CA -0.316 55.085 56.100 -1.165 0.000 0.842 213 R CB 0.751 29.900 30.300 -1.918 0.000 1.119 213 R HN 0.444 nan 8.270 nan 0.000 0.456 214 Y N 1.525 121.643 120.300 -0.304 0.000 2.418 214 Y HA 0.051 4.601 4.550 -0.000 0.000 0.327 214 Y C 1.738 177.562 175.900 -0.127 0.000 1.309 214 Y CA -0.087 57.929 58.100 -0.140 0.000 1.423 214 Y CB 0.955 39.391 38.460 -0.041 0.000 1.423 214 Y HN 0.585 nan 8.280 nan 0.000 0.532 215 Q N 0.177 120.070 119.800 0.154 0.000 1.961 215 Q HA -0.023 4.316 4.340 -0.000 0.000 0.197 215 Q C 0.184 176.221 176.000 0.063 0.000 0.977 215 Q CA 1.141 56.984 55.803 0.067 0.000 0.830 215 Q CB 0.001 28.778 28.738 0.065 0.000 0.896 215 Q HN 0.738 nan 8.270 nan 0.000 0.437 216 S N -0.820 114.921 115.700 0.069 0.000 2.690 216 S HA 0.214 4.684 4.470 -0.000 0.000 0.291 216 S C 0.482 175.102 174.600 0.033 0.000 1.138 216 S CA -0.557 57.668 58.200 0.041 0.000 1.013 216 S CB 1.481 64.694 63.200 0.022 0.000 1.053 216 S HN 0.418 nan 8.310 nan 0.000 0.539 217 K N 0.107 120.523 120.400 0.026 0.000 2.228 217 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 217 K C 1.699 178.289 176.600 -0.017 0.000 1.051 217 K CA 0.231 56.530 56.287 0.021 0.000 0.960 217 K CB -0.355 32.164 32.500 0.032 0.000 0.743 217 K HN 0.414 nan 8.250 nan 0.000 0.458 218 L N 2.001 123.211 121.223 -0.020 0.000 2.083 218 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 218 L C 2.108 178.928 176.870 -0.084 0.000 1.083 218 L CA 1.927 56.744 54.840 -0.038 0.000 0.752 218 L CB -0.668 41.378 42.059 -0.022 0.000 0.899 218 L HN 0.409 nan 8.230 nan 0.000 0.433 219 Q N -0.890 118.843 119.800 -0.111 0.000 2.083 219 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 219 Q C 2.261 177.985 176.000 -0.459 0.000 0.969 219 Q CA 1.446 57.110 55.803 -0.231 0.000 0.838 219 Q CB -0.170 28.461 28.738 -0.178 0.000 0.900 219 Q HN 0.590 nan 8.270 nan 0.000 0.436 220 A N 1.325 123.919 122.820 -0.375 0.000 1.972 220 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 220 A C 1.974 179.472 177.584 -0.144 0.000 1.169 220 A CA 1.178 53.041 52.037 -0.291 0.000 0.635 220 A CB -0.329 18.671 19.000 -0.001 0.000 0.810 220 A HN 0.178 nan 8.150 nan 0.000 0.446 221 R N -0.928 119.507 120.500 -0.108 0.000 2.148 221 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 221 R C 2.123 178.355 176.300 -0.113 0.000 1.088 221 R CA 1.395 57.453 56.100 -0.069 0.000 0.985 221 R CB -0.136 30.136 30.300 -0.047 0.000 0.880 221 R HN 0.429 nan 8.270 nan 0.000 0.451 222 K N 1.113 121.406 120.400 -0.178 0.000 2.155 222 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 222 K C 1.724 178.105 176.600 -0.366 0.000 1.052 222 K CA 1.345 57.485 56.287 -0.245 0.000 0.948 222 K CB -0.114 32.250 32.500 -0.227 0.000 0.728 222 K HN 0.098 nan 8.250 nan 0.000 0.448 223 A N 0.797 123.456 122.820 -0.268 0.000 1.855 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 223 A C 2.140 179.763 177.584 0.064 0.000 1.191 223 A CA 1.511 53.521 52.037 -0.044 0.000 0.613 223 A CB -0.811 18.325 19.000 0.226 0.000 0.829 223 A HN 0.296 nan 8.150 nan 0.000 0.442 224 L N 0.918 122.170 121.223 0.049 0.000 2.129 224 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 224 L C 2.759 179.647 176.870 0.030 0.000 1.087 224 L CA 1.562 56.443 54.840 0.069 0.000 0.757 224 L CB -0.542 41.549 42.059 0.052 0.000 0.896 224 L HN 0.610 nan 8.230 nan 0.000 0.434 225 S N -1.080 114.594 115.700 -0.043 0.000 2.547 225 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 225 S C 1.600 176.177 174.600 -0.039 0.000 0.980 225 S CA 0.523 58.690 58.200 -0.055 0.000 0.941 225 S CB -0.144 62.992 63.200 -0.106 0.000 0.763 225 S HN 0.298 nan 8.310 nan 0.000 0.532 226 K N 1.359 121.759 120.400 0.001 0.000 2.374 226 K HA 0.236 4.556 4.320 -0.000 0.000 0.196 226 K C -0.118 176.616 176.600 0.224 0.000 1.023 226 K CA -0.065 56.290 56.287 0.114 0.000 1.103 226 K CB -0.450 32.149 32.500 0.165 0.000 0.848 226 K HN 0.461 nan 8.250 nan 0.000 0.528 227 D N 0.712 121.196 120.400 0.140 0.000 2.493 227 D HA 0.109 4.749 4.640 -0.000 0.000 0.240 227 D C 1.228 177.586 176.300 0.097 0.000 1.142 227 D CA 1.681 55.744 54.000 0.104 0.000 0.872 227 D CB 0.434 41.280 40.800 0.077 0.000 1.173 227 D HN 0.392 nan 8.370 nan 0.000 0.467 228 G N 3.572 112.425 108.800 0.087 0.000 2.234 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 228 G C 0.466 175.430 174.900 0.106 0.000 0.987 228 G CA 0.158 45.309 45.100 0.085 0.000 0.625 228 G HN 0.582 nan 8.290 nan 0.000 0.532 229 R N 0.181 120.772 120.500 0.152 0.000 2.582 229 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 229 R C 0.651 177.039 176.300 0.146 0.000 1.078 229 R CA -0.592 55.561 56.100 0.088 0.000 1.127 229 R CB 0.558 30.854 30.300 -0.006 0.000 1.038 229 R HN 0.338 nan 8.270 nan 0.000 0.500 230 I N 2.918 123.505 120.570 0.029 0.000 2.352 230 I HA 0.124 4.293 4.170 -0.000 0.000 0.290 230 I C -0.107 176.009 176.117 -0.001 0.000 1.036 230 I CA -0.087 61.263 61.300 0.082 0.000 1.336 230 I CB 0.228 38.251 38.000 0.038 0.000 1.407 230 I HN 0.183 nan 8.210 nan 0.000 0.497 231 F N 4.313 124.341 119.950 0.130 0.000 2.404 231 F HA 0.521 5.048 4.527 -0.000 0.000 0.339 231 F C 1.341 177.255 175.800 0.189 0.000 1.105 231 F CA 0.328 58.434 58.000 0.177 0.000 1.087 231 F CB 1.267 40.417 39.000 0.250 0.000 1.143 231 F HN 0.732 nan 8.300 nan 0.000 0.491 232 G N 3.404 112.398 108.800 0.323 0.000 2.698 232 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.337 232 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.337 232 G C 1.115 176.067 174.900 0.088 0.000 1.286 232 G CA 1.058 46.304 45.100 0.244 0.000 1.000 232 G HN 0.626 nan 8.290 nan 0.000 0.547 233 E N 0.291 120.495 120.200 0.006 0.000 1.937 233 E HA 0.154 4.504 4.350 -0.000 0.000 0.210 233 E C 1.949 178.565 176.600 0.027 0.000 0.961 233 E CA 2.034 58.426 56.400 -0.012 0.000 0.883 233 E CB -0.271 29.385 29.700 -0.074 0.000 0.819 233 E HN 0.926 nan 8.360 nan 0.000 0.560 234 S N -0.185 115.536 115.700 0.036 0.000 2.526 234 S HA 0.440 4.909 4.470 -0.000 0.000 0.220 234 S C -0.384 174.268 174.600 0.088 0.000 1.159 234 S CA -0.552 57.680 58.200 0.053 0.000 1.196 234 S CB -0.273 62.947 63.200 0.033 0.000 1.225 234 S HN 0.169 nan 8.310 nan 0.000 0.432 235 I N 1.873 122.526 120.570 0.138 0.000 2.448 235 I HA 0.385 4.555 4.170 -0.000 0.000 0.281 235 I C -0.328 175.933 176.117 0.240 0.000 1.027 235 I CA -0.545 60.870 61.300 0.192 0.000 1.111 235 I CB 1.671 39.816 38.000 0.242 0.000 1.236 235 I HN 0.365 nan 8.210 nan 0.000 0.452 236 M N 6.452 126.163 119.600 0.185 0.000 2.211 236 M HA 0.461 4.941 4.480 -0.000 0.000 0.356 236 M C -1.018 175.393 176.300 0.185 0.000 1.216 236 M CA 0.075 55.485 55.300 0.183 0.000 1.134 236 M CB 0.761 33.434 32.600 0.121 0.000 1.564 236 M HN 0.396 nan 8.290 nan 0.000 0.463 237 I N 3.502 124.201 120.570 0.215 0.000 2.530 237 I HA 0.515 4.685 4.170 -0.000 0.000 0.297 237 I C 0.367 176.402 176.117 -0.136 0.000 1.011 237 I CA -0.467 60.878 61.300 0.075 0.000 1.107 237 I CB 1.534 39.620 38.000 0.144 0.000 1.285 237 I HN 0.800 nan 8.210 nan 0.000 0.436 238 G N 4.656 113.073 108.800 -0.639 0.000 2.388 238 G HA2 0.644 4.603 3.960 -0.000 0.000 0.330 238 G HA3 0.644 4.603 3.960 -0.000 0.000 0.330 238 G C -1.169 173.213 174.900 -0.864 0.000 1.142 238 G CA -0.329 44.151 45.100 -1.033 0.000 0.908 238 G HN 0.332 nan 8.290 nan 0.000 0.473 239 V N 1.664 121.431 119.914 -0.244 0.000 2.623 239 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 239 V C -0.237 175.961 176.094 0.173 0.000 1.054 239 V CA -0.921 61.386 62.300 0.011 0.000 0.882 239 V CB 1.508 33.390 31.823 0.098 0.000 1.002 239 V HN 1.095 nan 8.190 nan 0.000 0.424 240 K N 3.532 124.082 120.400 0.250 0.000 2.495 240 K HA 0.794 5.114 4.320 -0.000 0.000 0.268 240 K C -3.338 173.370 176.600 0.181 0.000 1.008 240 K CA -2.224 54.190 56.287 0.211 0.000 0.882 240 K CB 2.479 35.118 32.500 0.231 0.000 1.443 240 K HN 0.313 nan 8.250 nan 0.000 0.447 241 P HA 0.052 nan 4.420 nan 0.000 0.271 241 P C -0.403 176.974 177.300 0.129 0.000 1.216 241 P CA -0.561 62.622 63.100 0.138 0.000 0.776 241 P CB 0.612 32.369 31.700 0.096 0.000 0.881 242 C N 5.015 124.418 119.300 0.171 0.000 2.648 242 C HA 0.203 4.663 4.460 -0.000 0.000 0.419 242 C C 1.634 176.612 174.990 -0.021 0.000 1.352 242 C CA 0.104 59.184 59.018 0.103 0.000 1.816 242 C CB -1.995 25.835 27.740 0.149 0.000 2.598 242 C HN 0.647 nan 8.230 nan 0.000 0.598 243 I N 1.318 121.836 120.570 -0.087 0.000 4.240 243 I HA 0.322 4.492 4.170 -0.000 0.000 0.331 243 I C 0.210 176.224 176.117 -0.173 0.000 1.381 243 I CA -0.052 61.181 61.300 -0.111 0.000 1.136 243 I CB -0.272 37.676 38.000 -0.088 0.000 1.137 243 I HN 0.427 nan 8.210 nan 0.000 0.411 244 D N 3.112 123.353 120.400 -0.265 0.000 2.374 244 D HA 0.131 4.771 4.640 -0.000 0.000 0.240 244 D C 0.876 176.975 176.300 -0.335 0.000 1.229 244 D CA 0.150 53.968 54.000 -0.304 0.000 0.895 244 D CB 1.255 41.790 40.800 -0.442 0.000 1.046 244 D HN 0.260 nan 8.370 nan 0.000 0.498 245 K N 2.517 122.778 120.400 -0.231 0.000 2.097 245 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 245 K C 1.727 178.198 176.600 -0.216 0.000 1.050 245 K CA 0.594 56.752 56.287 -0.215 0.000 0.938 245 K CB 0.171 32.588 32.500 -0.139 0.000 0.718 245 K HN 0.412 nan 8.250 nan 0.000 0.442 246 N N 0.639 119.234 118.700 -0.175 0.000 2.025 246 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 246 N C 1.822 177.223 175.510 -0.183 0.000 1.044 246 N CA 1.398 54.365 53.050 -0.138 0.000 0.851 246 N CB 0.011 38.446 38.487 -0.087 0.000 1.036 246 N HN -0.076 nan 8.380 nan 0.000 0.422 247 V N 1.677 121.441 119.914 -0.250 0.000 2.324 247 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 247 V C 1.805 177.602 176.094 -0.495 0.000 1.060 247 V CA 1.483 63.598 62.300 -0.308 0.000 1.042 247 V CB -0.347 31.228 31.823 -0.412 0.000 0.650 247 V HN 0.395 nan 8.190 nan 0.000 0.450 248 M N 0.696 119.896 119.600 -0.668 0.000 2.726 248 M HA 0.056 4.536 4.480 -0.000 0.000 0.211 248 M C 1.037 177.153 176.300 -0.306 0.000 1.190 248 M CA 0.129 54.963 55.300 -0.777 0.000 1.000 248 M CB -0.457 31.643 32.600 -0.833 0.000 1.790 248 M HN 0.452 nan 8.290 nan 0.000 0.467 249 E N 0.000 120.084 120.200 -0.193 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 249 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 249 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440