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 1zc4_1_D DATA FIRST_RESID 171 DATA SEQUENCE GQYLVYNGDL VEYEADHMAQ LQRVHGFLMN DCLLVATWLP QRRGMYRYNA DATA SEQUENCE LYPLDRLAVV NVKDNPPMKD MFKLLMFPES RIFQAENAKI KREWLEVLEE DATA SEQUENCE TKRALSDKRR REQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G C 0.000 174.985 174.900 0.142 0.000 0.946 171 G CA 0.000 45.125 45.100 0.042 0.000 0.502 172 Q N -0.110 119.782 119.800 0.153 0.000 2.330 172 Q HA 0.537 4.877 4.340 -0.000 0.000 0.279 172 Q C -0.911 175.282 176.000 0.321 0.000 1.024 172 Q CA 0.353 56.283 55.803 0.212 0.000 0.900 172 Q CB 0.308 29.112 28.738 0.109 0.000 1.221 172 Q HN 0.961 nan 8.270 nan 0.000 0.396 173 Y N 1.001 121.318 120.300 0.028 0.000 2.662 173 Y HA 0.420 4.970 4.550 -0.000 0.000 0.334 173 Y C -2.143 173.785 175.900 0.047 0.000 1.185 173 Y CA -1.701 56.417 58.100 0.030 0.000 1.074 173 Y CB 0.164 38.638 38.460 0.024 0.000 1.330 173 Y HN 0.476 nan 8.280 nan 0.000 0.458 174 L N 3.113 124.318 121.223 -0.030 0.000 2.407 174 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 174 L C 0.268 177.025 176.870 -0.187 0.000 1.110 174 L CA 0.170 54.960 54.840 -0.084 0.000 0.863 174 L CB 0.525 42.611 42.059 0.045 0.000 1.207 174 L HN 0.824 nan 8.230 nan 0.000 0.454 175 V N 5.665 125.376 119.914 -0.338 0.000 2.407 175 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 175 V C 0.155 176.243 176.094 -0.011 0.000 1.041 175 V CA 0.967 63.117 62.300 -0.250 0.000 1.040 175 V CB -0.670 30.987 31.823 -0.277 0.000 0.671 175 V HN 0.779 nan 8.190 nan 0.000 0.455 176 Y N 0.414 120.605 120.300 -0.182 0.000 2.662 176 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 176 Y C -1.357 174.385 175.900 -0.264 0.000 1.185 176 Y CA -1.417 56.516 58.100 -0.280 0.000 1.074 176 Y CB 1.364 39.551 38.460 -0.455 0.000 1.330 176 Y HN 0.276 nan 8.280 nan 0.000 0.458 177 N N 1.982 120.269 118.700 -0.688 0.000 3.043 177 N HA 0.696 5.436 4.740 -0.000 0.000 0.243 177 N C -1.386 173.789 175.510 -0.558 0.000 1.347 177 N CA -0.084 52.726 53.050 -0.400 0.000 0.896 177 N CB 1.741 40.120 38.487 -0.180 0.000 1.501 177 N HN 1.237 nan 8.380 nan 0.000 0.504 178 G N 0.080 108.591 108.800 -0.482 0.000 2.328 178 G HA2 0.255 4.215 3.960 -0.000 0.000 0.295 178 G HA3 0.255 4.215 3.960 -0.000 0.000 0.295 178 G C -2.212 172.411 174.900 -0.462 0.000 1.413 178 G CA -0.694 44.200 45.100 -0.342 0.000 0.817 178 G HN 0.561 nan 8.290 nan 0.000 0.546 179 D N -0.141 120.219 120.400 -0.067 0.000 2.253 179 D HA 0.725 5.365 4.640 -0.000 0.000 0.249 179 D C 0.025 176.389 176.300 0.108 0.000 1.049 179 D CA 0.254 54.295 54.000 0.069 0.000 0.929 179 D CB 2.015 42.948 40.800 0.221 0.000 1.176 179 D HN 0.310 nan 8.370 nan 0.000 0.437 180 L N -0.002 121.255 121.223 0.056 0.000 2.600 180 L HA 0.427 4.767 4.340 -0.000 0.000 0.257 180 L C -1.007 175.898 176.870 0.058 0.000 1.048 180 L CA -1.091 53.785 54.840 0.060 0.000 0.869 180 L CB 2.275 44.300 42.059 -0.057 0.000 1.482 180 L HN 0.005 nan 8.230 nan 0.000 0.408 181 V N 0.682 120.658 119.914 0.104 0.000 2.409 181 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 181 V C -0.168 175.981 176.094 0.092 0.000 1.020 181 V CA -0.513 61.819 62.300 0.054 0.000 0.848 181 V CB 1.549 33.426 31.823 0.091 0.000 0.990 181 V HN 0.710 nan 8.190 nan 0.000 0.430 182 E N 3.344 123.515 120.200 -0.048 0.000 2.349 182 E HA 0.467 4.816 4.350 -0.000 0.000 0.265 182 E C -1.717 174.707 176.600 -0.293 0.000 1.064 182 E CA -0.298 55.986 56.400 -0.193 0.000 0.886 182 E CB 0.967 30.546 29.700 -0.202 0.000 1.036 182 E HN 0.591 nan 8.360 nan 0.000 0.413 183 Y N 0.708 120.804 120.300 -0.340 0.000 2.553 183 Y HA 0.171 4.721 4.550 -0.000 0.000 0.347 183 Y C -0.193 175.568 175.900 -0.232 0.000 1.019 183 Y CA -0.944 57.019 58.100 -0.228 0.000 1.032 183 Y CB 1.707 40.049 38.460 -0.197 0.000 1.284 183 Y HN 0.436 nan 8.280 nan 0.000 0.466 184 E N 1.641 121.838 120.200 -0.004 0.000 2.290 184 E HA 0.272 4.622 4.350 -0.000 0.000 0.277 184 E C 0.415 177.003 176.600 -0.021 0.000 1.035 184 E CA 0.329 56.713 56.400 -0.027 0.000 0.873 184 E CB 1.641 31.349 29.700 0.014 0.000 1.029 184 E HN 0.915 nan 8.360 nan 0.000 0.419 185 A N 5.247 128.021 122.820 -0.076 0.000 1.940 185 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 185 A C 1.489 179.012 177.584 -0.103 0.000 1.176 185 A CA 1.820 53.800 52.037 -0.096 0.000 0.631 185 A CB -0.136 18.797 19.000 -0.112 0.000 0.814 185 A HN 0.623 nan 8.150 nan 0.000 0.446 186 D N -1.183 119.143 120.400 -0.124 0.000 2.123 186 D HA -0.036 4.603 4.640 -0.000 0.000 0.200 186 D C 1.104 177.171 176.300 -0.388 0.000 0.976 186 D CA 1.394 55.233 54.000 -0.269 0.000 0.831 186 D CB -0.319 40.268 40.800 -0.355 0.000 0.974 186 D HN 0.713 nan 8.370 nan 0.000 0.469 187 H N -0.714 118.341 119.070 -0.025 0.000 2.594 187 H HA 0.271 4.827 4.556 -0.000 0.000 0.279 187 H C 0.415 175.741 175.328 -0.002 0.000 1.042 187 H CA -0.159 55.880 56.048 -0.015 0.000 1.177 187 H CB 0.366 30.119 29.762 -0.015 0.000 1.524 187 H HN -0.205 nan 8.280 nan 0.000 0.537 188 M N -0.010 119.634 119.600 0.073 0.000 2.503 188 M HA -0.181 4.299 4.480 -0.000 0.000 0.199 188 M C 0.081 176.503 176.300 0.203 0.000 0.466 188 M CA 0.553 55.907 55.300 0.090 0.000 0.510 188 M CB -2.334 30.271 32.600 0.009 0.000 1.858 188 M HN 0.376 nan 8.290 nan 0.000 0.799 189 A N 0.809 123.722 122.820 0.154 0.000 2.354 189 A HA 0.424 4.744 4.320 -0.000 0.000 0.269 189 A C 0.615 178.195 177.584 -0.007 0.000 1.109 189 A CA -0.268 51.823 52.037 0.090 0.000 0.800 189 A CB 0.499 19.511 19.000 0.020 0.000 1.045 189 A HN 0.512 nan 8.150 nan 0.000 0.489 190 Q N 1.673 121.366 119.800 -0.179 0.000 2.313 190 Q HA 0.413 4.753 4.340 -0.000 0.000 0.266 190 Q C -0.340 175.402 176.000 -0.430 0.000 0.989 190 Q CA -0.114 55.273 55.803 -0.693 0.000 0.890 190 Q CB 0.461 28.844 28.738 -0.592 0.000 1.200 190 Q HN 0.772 nan 8.270 nan 0.000 0.396 191 L N 2.041 122.978 121.223 -0.477 0.000 2.611 191 L HA 0.297 4.636 4.340 -0.000 0.000 0.187 191 L C 0.365 177.081 176.870 -0.257 0.000 1.334 191 L CA -0.432 54.244 54.840 -0.273 0.000 2.722 191 L CB 0.034 41.965 42.059 -0.212 0.000 2.570 191 L HN 0.719 nan 8.230 nan 0.000 1.073 192 Q N -0.488 119.167 119.800 -0.241 0.000 2.605 192 Q HA 0.463 4.803 4.340 -0.000 0.000 0.296 192 Q C -1.154 174.657 176.000 -0.316 0.000 1.056 192 Q CA -1.071 54.579 55.803 -0.256 0.000 0.778 192 Q CB 1.772 30.372 28.738 -0.229 0.000 1.497 192 Q HN 0.098 nan 8.270 nan 0.000 0.443 193 R N 0.514 120.747 120.500 -0.445 0.000 2.643 193 R HA 0.426 4.765 4.340 -0.000 0.000 0.270 193 R C 0.031 175.864 176.300 -0.778 0.000 1.061 193 R CA 0.095 55.879 56.100 -0.528 0.000 1.107 193 R CB 0.978 30.916 30.300 -0.603 0.000 0.999 193 R HN 0.615 nan 8.270 nan 0.000 0.460 194 V N -1.087 118.598 119.914 -0.381 0.000 3.188 194 V HA 0.469 4.588 4.120 -0.000 0.000 0.305 194 V C -1.283 174.856 176.094 0.074 0.000 1.232 194 V CA -1.061 61.105 62.300 -0.222 0.000 1.043 194 V CB 2.332 34.101 31.823 -0.090 0.000 1.068 194 V HN 0.872 nan 8.190 nan 0.000 0.439 195 H N 0.299 119.439 119.070 0.117 0.000 2.529 195 H HA 0.806 5.361 4.556 -0.000 0.000 0.348 195 H C 0.088 175.329 175.328 -0.145 0.000 1.079 195 H CA 0.640 56.696 56.048 0.014 0.000 1.198 195 H CB 1.905 31.706 29.762 0.066 0.000 1.521 195 H HN 1.308 nan 8.280 nan 0.000 0.514 196 G N 3.497 112.013 108.800 -0.474 0.000 2.379 196 G HA2 0.472 4.432 3.960 -0.000 0.000 0.327 196 G HA3 0.472 4.432 3.960 -0.000 0.000 0.327 196 G C -1.456 173.360 174.900 -0.140 0.000 1.145 196 G CA -0.502 44.495 45.100 -0.172 0.000 0.905 196 G HN 0.417 nan 8.290 nan 0.000 0.466 197 F N 1.844 121.941 119.950 0.244 0.000 2.445 197 F HA 0.371 4.897 4.527 -0.000 0.000 0.348 197 F C 0.095 176.008 175.800 0.189 0.000 1.125 197 F CA -0.849 57.277 58.000 0.210 0.000 0.983 197 F CB 2.051 41.142 39.000 0.151 0.000 1.198 197 F HN 0.136 nan 8.300 nan 0.000 0.436 198 L N 5.159 126.582 121.223 0.334 0.000 2.276 198 L HA 0.588 4.928 4.340 -0.000 0.000 0.286 198 L C -0.700 176.211 176.870 0.068 0.000 1.061 198 L CA -0.140 54.831 54.840 0.218 0.000 0.807 198 L CB 1.181 43.368 42.059 0.213 0.000 1.177 198 L HN 0.749 nan 8.230 nan 0.000 0.429 199 M N 2.624 122.238 119.600 0.024 0.000 2.819 199 M HA 0.273 4.753 4.480 -0.000 0.000 0.300 199 M C 0.924 177.158 176.300 -0.109 0.000 1.237 199 M CA -0.749 54.500 55.300 -0.085 0.000 0.813 199 M CB 1.358 33.949 32.600 -0.016 0.000 1.755 199 M HN 0.556 nan 8.290 nan 0.000 0.484 200 N N 0.281 118.900 118.700 -0.136 0.000 2.519 200 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 200 N C 0.118 175.645 175.510 0.029 0.000 1.062 200 N CA 1.583 54.613 53.050 -0.033 0.000 0.910 200 N CB -0.285 38.272 38.487 0.117 0.000 0.958 200 N HN 0.702 nan 8.380 nan 0.000 0.445 201 D N -1.891 118.528 120.400 0.032 0.000 2.563 201 D HA 0.114 4.753 4.640 -0.000 0.000 0.256 201 D C -0.183 176.152 176.300 0.057 0.000 1.400 201 D CA -0.362 53.667 54.000 0.048 0.000 0.800 201 D CB -0.829 40.000 40.800 0.050 0.000 1.145 201 D HN 0.403 nan 8.370 nan 0.000 0.501 202 C N -0.984 118.354 119.300 0.063 0.000 3.312 202 C HA 0.829 5.289 4.460 -0.000 0.000 0.332 202 C C -1.719 173.342 174.990 0.118 0.000 1.340 202 C CA -1.176 57.895 59.018 0.090 0.000 1.265 202 C CB 0.859 28.640 27.740 0.069 0.000 1.563 202 C HN 0.203 nan 8.230 nan 0.000 0.471 203 L N 1.868 123.192 121.223 0.169 0.000 2.356 203 L HA 0.862 5.202 4.340 -0.000 0.000 0.277 203 L C -0.973 176.034 176.870 0.228 0.000 0.996 203 L CA -0.547 54.421 54.840 0.213 0.000 0.822 203 L CB 1.491 43.678 42.059 0.212 0.000 1.256 203 L HN 0.952 nan 8.230 nan 0.000 0.413 204 L N 6.322 127.683 121.223 0.231 0.000 2.296 204 L HA 0.722 5.062 4.340 -0.000 0.000 0.286 204 L C -1.242 175.781 176.870 0.256 0.000 1.023 204 L CA -0.213 54.747 54.840 0.199 0.000 0.812 204 L CB 1.737 43.905 42.059 0.181 0.000 1.223 204 L HN 0.414 nan 8.230 nan 0.000 0.421 205 V N 5.294 125.292 119.914 0.141 0.000 2.378 205 V HA 0.774 4.894 4.120 -0.000 0.000 0.288 205 V C 0.145 176.271 176.094 0.054 0.000 1.016 205 V CA -0.429 61.916 62.300 0.075 0.000 0.840 205 V CB 1.206 33.047 31.823 0.030 0.000 0.994 205 V HN 0.969 nan 8.190 nan 0.000 0.431 206 A N 3.832 126.772 122.820 0.201 0.000 2.271 206 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 206 A C 0.145 177.872 177.584 0.238 0.000 1.245 206 A CA -0.365 51.820 52.037 0.246 0.000 0.857 206 A CB 0.635 19.909 19.000 0.458 0.000 1.175 206 A HN 0.719 nan 8.150 nan 0.000 0.512 207 T N 3.439 118.066 114.554 0.121 0.000 2.829 207 T HA 0.592 4.942 4.350 -0.000 0.000 0.280 207 T C -0.842 173.951 174.700 0.154 0.000 0.999 207 T CA -0.252 61.833 62.100 -0.025 0.000 0.983 207 T CB 0.708 69.602 68.868 0.043 0.000 0.968 207 T HN 0.640 nan 8.240 nan 0.000 0.446 208 W N 3.621 124.955 121.300 0.057 0.000 2.413 208 W HA 0.504 5.164 4.660 -0.000 0.000 0.308 208 W C -1.143 175.408 176.519 0.055 0.000 0.997 208 W CA -1.668 55.696 57.345 0.032 0.000 1.447 208 W CB -0.331 29.147 29.460 0.030 0.000 1.263 208 W HN 0.438 nan 8.180 nan 0.000 0.416 209 L N 6.498 127.836 121.223 0.191 0.000 2.259 209 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 209 L C -2.190 174.790 176.870 0.183 0.000 1.051 209 L CA -1.707 53.233 54.840 0.166 0.000 0.824 209 L CB 1.255 43.438 42.059 0.207 0.000 1.206 209 L HN -0.124 nan 8.230 nan 0.000 0.429 210 P HA 0.157 nan 4.420 nan 0.000 0.271 210 P C -1.378 175.981 177.300 0.099 0.000 1.220 210 P CA -0.010 63.165 63.100 0.124 0.000 0.768 210 P CB 0.791 32.554 31.700 0.106 0.000 0.848 211 Q N 1.775 121.632 119.800 0.095 0.000 2.433 211 Q HA 0.336 4.675 4.340 -0.000 0.000 0.279 211 Q C 0.955 176.985 176.000 0.050 0.000 1.105 211 Q CA -0.956 54.887 55.803 0.068 0.000 0.815 211 Q CB 1.841 30.623 28.738 0.074 0.000 1.403 211 Q HN 0.209 nan 8.270 nan 0.000 0.435 212 R N 1.097 121.616 120.500 0.032 0.000 2.248 212 R HA -0.197 4.142 4.340 -0.000 0.000 0.236 212 R C 0.181 176.498 176.300 0.028 0.000 1.111 212 R CA 2.003 58.118 56.100 0.024 0.000 0.894 212 R CB -0.006 30.302 30.300 0.014 0.000 0.905 212 R HN 0.562 nan 8.270 nan 0.000 0.426 213 R N -0.979 119.538 120.500 0.028 0.000 2.835 213 R HA 0.289 4.629 4.340 -0.000 0.000 0.290 213 R C -0.487 175.837 176.300 0.040 0.000 1.410 213 R CA 0.464 56.582 56.100 0.030 0.000 1.590 213 R CB 0.995 31.308 30.300 0.021 0.000 1.288 213 R HN 0.526 nan 8.270 nan 0.000 0.637 214 G N 1.889 110.723 108.800 0.056 0.000 3.541 214 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.236 214 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.236 214 G C -0.350 174.621 174.900 0.118 0.000 3.926 214 G CA -0.948 44.199 45.100 0.079 0.000 0.465 214 G HN 0.314 nan 8.290 nan 0.000 0.274 215 M N 2.288 121.952 119.600 0.108 0.000 2.882 215 M HA 0.209 4.688 4.480 -0.000 0.000 0.389 215 M C -0.157 176.248 176.300 0.175 0.000 1.812 215 M CA -0.229 55.150 55.300 0.133 0.000 1.236 215 M CB -0.580 32.082 32.600 0.103 0.000 2.103 215 M HN 0.429 nan 8.290 nan 0.000 0.475 216 Y N 6.700 127.048 120.300 0.080 0.000 2.346 216 Y HA 0.471 5.021 4.550 -0.000 0.000 0.330 216 Y C 0.015 175.996 175.900 0.136 0.000 1.178 216 Y CA -0.337 57.815 58.100 0.088 0.000 1.331 216 Y CB 0.562 39.060 38.460 0.062 0.000 1.253 216 Y HN 0.727 nan 8.280 nan 0.000 0.529 217 R N 5.962 126.014 120.500 -0.745 0.000 2.562 217 R HA 0.409 4.749 4.340 -0.000 0.000 0.298 217 R C -2.116 173.799 176.300 -0.642 0.000 0.961 217 R CA -0.947 54.885 56.100 -0.447 0.000 0.881 217 R CB 1.709 31.916 30.300 -0.155 0.000 1.159 217 R HN 0.848 nan 8.270 nan 0.000 0.450 218 Y N 2.916 123.026 120.300 -0.318 0.000 2.331 218 Y HA 0.419 4.969 4.550 -0.000 0.000 0.334 218 Y C -1.360 174.531 175.900 -0.015 0.000 0.960 218 Y CA -1.091 56.924 58.100 -0.140 0.000 1.130 218 Y CB 1.878 40.352 38.460 0.024 0.000 1.164 218 Y HN 0.651 nan 8.280 nan 0.000 0.458 219 N N 5.120 123.722 118.700 -0.163 0.000 2.399 219 N HA 0.596 5.335 4.740 -0.000 0.000 0.280 219 N C -1.478 173.815 175.510 -0.361 0.000 1.008 219 N CA -0.419 52.471 53.050 -0.267 0.000 0.894 219 N CB 2.067 40.499 38.487 -0.091 0.000 1.273 219 N HN 0.687 nan 8.380 nan 0.000 0.486 220 A N 1.792 124.331 122.820 -0.469 0.000 2.386 220 A HA 0.680 5.000 4.320 -0.000 0.000 0.311 220 A C -1.136 176.167 177.584 -0.468 0.000 1.068 220 A CA -0.604 51.138 52.037 -0.492 0.000 0.743 220 A CB 1.239 19.859 19.000 -0.633 0.000 1.258 220 A HN 0.536 nan 8.150 nan 0.000 0.429 221 L N 1.802 122.734 121.223 -0.484 0.000 2.341 221 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 221 L C -1.745 174.873 176.870 -0.419 0.000 1.005 221 L CA -0.284 54.376 54.840 -0.300 0.000 0.818 221 L CB 1.103 43.082 42.059 -0.134 0.000 1.259 221 L HN 0.599 nan 8.230 nan 0.000 0.418 222 Y N 5.380 125.703 120.300 0.039 0.000 2.376 222 Y HA 0.473 5.023 4.550 -0.000 0.000 0.326 222 Y C -2.173 173.758 175.900 0.051 0.000 0.970 222 Y CA -2.459 55.671 58.100 0.050 0.000 1.248 222 Y CB 1.155 39.648 38.460 0.053 0.000 1.117 222 Y HN 0.538 nan 8.280 nan 0.000 0.476 223 P HA 0.060 nan 4.420 nan 0.000 0.267 223 P C 0.623 177.998 177.300 0.125 0.000 1.209 223 P CA 0.223 63.394 63.100 0.117 0.000 0.763 223 P CB 0.837 32.592 31.700 0.092 0.000 0.816 224 L N 2.339 123.621 121.223 0.099 0.000 2.353 224 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 224 L C 1.443 178.354 176.870 0.068 0.000 1.133 224 L CA 1.263 56.153 54.840 0.082 0.000 0.798 224 L CB -0.601 41.497 42.059 0.065 0.000 0.922 224 L HN 0.443 nan 8.230 nan 0.000 0.445 225 D N -1.138 119.302 120.400 0.066 0.000 2.328 225 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 225 D C 1.675 178.012 176.300 0.062 0.000 1.072 225 D CA 0.242 54.275 54.000 0.056 0.000 0.850 225 D CB 0.151 40.980 40.800 0.048 0.000 0.922 225 D HN 0.210 nan 8.370 nan 0.000 0.516 226 R N -0.991 119.557 120.500 0.080 0.000 2.568 226 R HA 0.210 4.549 4.340 -0.000 0.000 0.254 226 R C -0.222 176.138 176.300 0.101 0.000 0.925 226 R CA -0.526 55.629 56.100 0.092 0.000 1.025 226 R CB 0.758 31.125 30.300 0.113 0.000 1.428 226 R HN 0.067 nan 8.270 nan 0.000 0.573 227 L N 1.951 123.233 121.223 0.097 0.000 2.313 227 L HA 0.377 4.716 4.340 -0.000 0.000 0.282 227 L C -0.446 176.449 176.870 0.042 0.000 1.092 227 L CA -0.152 54.733 54.840 0.074 0.000 0.831 227 L CB 1.083 43.188 42.059 0.075 0.000 1.159 227 L HN 0.011 nan 8.230 nan 0.000 0.442 228 A N 5.815 128.654 122.820 0.031 0.000 2.269 228 A HA 0.618 4.938 4.320 -0.000 0.000 0.302 228 A C -0.678 176.916 177.584 0.018 0.000 1.266 228 A CA -0.517 51.535 52.037 0.025 0.000 0.894 228 A CB 0.349 19.367 19.000 0.029 0.000 1.147 228 A HN 0.526 nan 8.150 nan 0.000 0.537 229 V N 4.118 124.046 119.914 0.023 0.000 2.370 229 V HA 0.423 4.543 4.120 -0.000 0.000 0.283 229 V C -0.151 175.968 176.094 0.042 0.000 1.023 229 V CA -0.402 61.922 62.300 0.040 0.000 0.857 229 V CB 1.299 33.130 31.823 0.012 0.000 0.985 229 V HN 0.617 nan 8.190 nan 0.000 0.443 230 V N 3.923 123.880 119.914 0.071 0.000 2.555 230 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 230 V C 0.004 176.150 176.094 0.086 0.000 1.038 230 V CA -0.867 61.465 62.300 0.054 0.000 0.887 230 V CB 2.079 33.920 31.823 0.030 0.000 0.991 230 V HN 0.848 nan 8.190 nan 0.000 0.434 231 N N 3.382 122.115 118.700 0.055 0.000 2.406 231 N HA 0.206 4.945 4.740 -0.000 0.000 0.251 231 N C -0.732 174.803 175.510 0.042 0.000 1.069 231 N CA -0.081 53.007 53.050 0.063 0.000 0.947 231 N CB 1.482 39.987 38.487 0.030 0.000 1.111 231 N HN 0.436 nan 8.380 nan 0.000 0.497 232 V N 5.171 125.114 119.914 0.047 0.000 2.427 232 V HA 0.120 4.240 4.120 -0.000 0.000 0.268 232 V C 0.625 176.716 176.094 -0.003 0.000 1.046 232 V CA -0.611 61.690 62.300 0.001 0.000 0.970 232 V CB 0.412 32.215 31.823 -0.034 0.000 1.001 232 V HN 0.448 nan 8.190 nan 0.000 0.476 233 K N 3.218 123.612 120.400 -0.011 0.000 2.382 233 K HA 0.175 4.494 4.320 -0.000 0.000 0.275 233 K C -0.155 176.431 176.600 -0.024 0.000 1.009 233 K CA -0.269 56.011 56.287 -0.012 0.000 0.970 233 K CB 0.496 32.989 32.500 -0.012 0.000 0.934 233 K HN 0.607 nan 8.250 nan 0.000 0.479 234 D N 1.216 121.604 120.400 -0.020 0.000 2.449 234 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 234 D C 0.070 176.352 176.300 -0.031 0.000 1.149 234 D CA 0.892 54.875 54.000 -0.029 0.000 0.878 234 D CB 0.239 41.027 40.800 -0.019 0.000 1.198 234 D HN 0.402 nan 8.370 nan 0.000 0.446 235 N N 1.403 120.079 118.700 -0.040 0.000 3.507 235 N HA 0.126 4.866 4.740 -0.000 0.000 0.212 235 N C -2.503 172.982 175.510 -0.042 0.000 1.340 235 N CA -1.002 52.026 53.050 -0.036 0.000 0.844 235 N CB 0.992 39.456 38.487 -0.037 0.000 1.647 235 N HN 0.047 nan 8.380 nan 0.000 0.694 236 P HA -0.313 nan 4.420 nan 0.000 0.245 236 P C -1.694 175.582 177.300 -0.040 0.000 0.734 236 P CA 2.479 65.561 63.100 -0.029 0.000 1.071 236 P CB -0.966 30.722 31.700 -0.020 0.000 0.739 237 P HA -0.001 nan 4.420 nan 0.000 0.244 237 P C 0.158 177.391 177.300 -0.111 0.000 1.211 237 P CA 1.331 64.400 63.100 -0.052 0.000 0.760 237 P CB -0.099 31.581 31.700 -0.033 0.000 0.961 238 M N -0.395 119.135 119.600 -0.117 0.000 2.324 238 M HA 0.429 4.909 4.480 -0.000 0.000 0.288 238 M C -0.565 175.661 176.300 -0.123 0.000 1.097 238 M CA -0.516 54.682 55.300 -0.171 0.000 0.928 238 M CB 3.752 36.258 32.600 -0.156 0.000 1.648 238 M HN -0.315 nan 8.290 nan 0.000 0.460 239 K N 1.589 121.905 120.400 -0.140 0.000 2.542 239 K HA 0.256 4.576 4.320 -0.000 0.000 0.259 239 K C -1.251 175.313 176.600 -0.060 0.000 0.932 239 K CA -0.392 55.850 56.287 -0.075 0.000 0.820 239 K CB 1.481 33.951 32.500 -0.049 0.000 1.345 239 K HN 0.800 nan 8.250 nan 0.000 0.432 240 D N 2.516 122.910 120.400 -0.010 0.000 2.701 240 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 240 D C -0.531 175.801 176.300 0.054 0.000 1.155 240 D CA 1.341 55.366 54.000 0.041 0.000 0.649 240 D CB -0.835 40.001 40.800 0.060 0.000 1.050 240 D HN 0.467 nan 8.370 nan 0.000 0.425 241 M N -0.203 119.400 119.600 0.006 0.000 2.578 241 M HA 0.656 5.136 4.480 -0.000 0.000 0.321 241 M C 0.108 176.458 176.300 0.084 0.000 1.182 241 M CA -0.967 54.309 55.300 -0.040 0.000 0.965 241 M CB 1.890 34.376 32.600 -0.190 0.000 1.694 241 M HN 0.047 nan 8.290 nan 0.000 0.461 242 F N -0.781 119.146 119.950 -0.040 0.000 2.613 242 F HA 0.855 5.382 4.527 -0.000 0.000 0.314 242 F C -1.197 174.585 175.800 -0.030 0.000 1.075 242 F CA -1.099 56.879 58.000 -0.036 0.000 0.945 242 F CB 1.405 40.385 39.000 -0.034 0.000 1.310 242 F HN 0.473 nan 8.300 nan 0.000 0.467 243 K N 2.344 122.805 120.400 0.101 0.000 2.318 243 K HA 0.721 5.041 4.320 -0.000 0.000 0.249 243 K C -1.930 174.712 176.600 0.071 0.000 0.942 243 K CA -0.752 55.520 56.287 -0.025 0.000 0.808 243 K CB 1.952 34.413 32.500 -0.065 0.000 1.189 243 K HN 0.895 nan 8.250 nan 0.000 0.428 244 L N 5.190 126.419 121.223 0.009 0.000 2.322 244 L HA 0.513 4.852 4.340 -0.000 0.000 0.281 244 L C -0.828 175.996 176.870 -0.076 0.000 1.014 244 L CA -1.029 53.792 54.840 -0.031 0.000 0.815 244 L CB 1.311 43.305 42.059 -0.108 0.000 1.247 244 L HN 0.505 nan 8.230 nan 0.000 0.421 245 L N 5.016 126.208 121.223 -0.052 0.000 2.376 245 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 245 L C -0.601 176.284 176.870 0.025 0.000 0.987 245 L CA -0.212 54.621 54.840 -0.012 0.000 0.828 245 L CB 2.063 44.130 42.059 0.013 0.000 1.249 245 L HN 0.658 nan 8.230 nan 0.000 0.409 246 M N 4.394 124.038 119.600 0.074 0.000 2.298 246 M HA 0.288 4.768 4.480 -0.000 0.000 0.255 246 M C -1.239 175.183 176.300 0.203 0.000 1.021 246 M CA -0.522 54.881 55.300 0.171 0.000 0.968 246 M CB 1.730 34.482 32.600 0.254 0.000 2.037 246 M HN 0.471 nan 8.290 nan 0.000 0.478 247 F N 8.131 128.138 119.950 0.095 0.000 2.537 247 F HA 0.078 4.605 4.527 -0.000 0.000 0.402 247 F C -1.324 174.539 175.800 0.104 0.000 1.005 247 F CA 0.365 58.414 58.000 0.082 0.000 1.203 247 F CB 0.761 39.798 39.000 0.061 0.000 0.955 247 F HN 0.424 nan 8.300 nan 0.000 0.547 248 P HA 0.129 nan 4.420 nan 0.000 0.259 248 P C -0.896 176.228 177.300 -0.293 0.000 1.530 248 P CA 0.154 62.667 63.100 -0.978 0.000 1.022 248 P CB 0.204 31.155 31.700 -1.248 0.000 1.514 249 E N 0.013 120.153 120.200 -0.100 0.000 2.248 249 E HA 0.481 4.830 4.350 -0.000 0.000 0.272 249 E C -0.572 176.031 176.600 0.004 0.000 1.008 249 E CA -0.670 55.728 56.400 -0.003 0.000 0.856 249 E CB 1.258 31.030 29.700 0.120 0.000 1.120 249 E HN -0.129 nan 8.360 nan 0.000 0.397 250 S N 2.077 117.764 115.700 -0.022 0.000 2.736 250 S HA 0.457 4.927 4.470 -0.000 0.000 0.285 250 S C -1.234 173.307 174.600 -0.099 0.000 1.163 250 S CA -0.731 57.438 58.200 -0.052 0.000 1.025 250 S CB 0.422 63.592 63.200 -0.049 0.000 1.030 250 S HN 0.444 nan 8.310 nan 0.000 0.486 251 R N 3.520 123.925 120.500 -0.158 0.000 2.686 251 R HA 0.618 4.958 4.340 -0.000 0.000 0.283 251 R C -1.092 174.887 176.300 -0.534 0.000 0.978 251 R CA -0.719 55.177 56.100 -0.341 0.000 0.897 251 R CB 1.936 32.050 30.300 -0.310 0.000 1.192 251 R HN 0.536 nan 8.270 nan 0.000 0.457 252 I N 2.719 122.868 120.570 -0.703 0.000 2.474 252 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 252 I C -1.042 174.484 176.117 -0.985 0.000 1.005 252 I CA -0.694 60.218 61.300 -0.647 0.000 1.113 252 I CB 1.317 39.113 38.000 -0.340 0.000 1.289 252 I HN 0.388 nan 8.210 nan 0.000 0.436 253 F N 3.521 123.137 119.950 -0.557 0.000 2.540 253 F HA 0.425 4.952 4.527 -0.000 0.000 0.317 253 F C 0.043 175.523 175.800 -0.532 0.000 1.104 253 F CA -0.666 56.983 58.000 -0.585 0.000 0.913 253 F CB 1.758 40.199 39.000 -0.931 0.000 1.170 253 F HN 0.340 nan 8.300 nan 0.000 0.450 254 Q N 2.409 122.184 119.800 -0.042 0.000 2.307 254 Q HA 0.783 5.123 4.340 -0.000 0.000 0.262 254 Q C -1.054 175.002 176.000 0.093 0.000 0.961 254 Q CA -0.786 55.011 55.803 -0.011 0.000 0.882 254 Q CB 1.772 30.517 28.738 0.011 0.000 1.264 254 Q HN 0.865 nan 8.270 nan 0.000 0.446 255 A N 3.089 126.004 122.820 0.158 0.000 2.286 255 A HA 0.129 4.449 4.320 -0.000 0.000 0.286 255 A C 0.702 178.388 177.584 0.170 0.000 1.097 255 A CA -0.262 51.919 52.037 0.241 0.000 0.821 255 A CB 0.764 19.974 19.000 0.349 0.000 1.076 255 A HN 1.095 nan 8.150 nan 0.000 0.490 256 E N 0.244 120.547 120.200 0.171 0.000 2.160 256 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 256 E C 0.247 176.909 176.600 0.102 0.000 0.991 256 E CA 1.676 58.151 56.400 0.126 0.000 0.810 256 E CB -0.069 29.703 29.700 0.120 0.000 0.742 256 E HN 0.833 nan 8.360 nan 0.000 0.466 257 N N -3.282 115.485 118.700 0.111 0.000 3.277 257 N HA 0.257 4.997 4.740 -0.000 0.000 0.278 257 N C 0.015 175.580 175.510 0.091 0.000 1.544 257 N CA -0.056 53.045 53.050 0.084 0.000 0.869 257 N CB 0.426 38.955 38.487 0.068 0.000 1.584 257 N HN -0.116 nan 8.380 nan 0.000 0.564 258 A N -0.285 122.575 122.820 0.066 0.000 1.969 258 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 258 A C 1.890 179.510 177.584 0.061 0.000 1.169 258 A CA 1.768 53.841 52.037 0.061 0.000 0.635 258 A CB -0.763 18.261 19.000 0.040 0.000 0.810 258 A HN 0.736 nan 8.150 nan 0.000 0.445 259 K N -0.210 120.224 120.400 0.056 0.000 2.002 259 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 259 K C 1.771 178.408 176.600 0.061 0.000 1.048 259 K CA 1.591 57.906 56.287 0.046 0.000 0.930 259 K CB -0.249 32.275 32.500 0.040 0.000 0.714 259 K HN 0.341 nan 8.250 nan 0.000 0.438 260 I N 2.066 122.699 120.570 0.105 0.000 2.163 260 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 260 I C 2.437 178.684 176.117 0.216 0.000 1.085 260 I CA 1.560 62.959 61.300 0.165 0.000 1.347 260 I CB -1.203 36.939 38.000 0.237 0.000 1.044 260 I HN 0.352 nan 8.210 nan 0.000 0.408 261 K N 1.179 121.711 120.400 0.220 0.000 2.032 261 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 261 K C 2.393 179.029 176.600 0.061 0.000 1.048 261 K CA 1.573 57.988 56.287 0.215 0.000 0.927 261 K CB -0.134 32.483 32.500 0.196 0.000 0.712 261 K HN 0.100 nan 8.250 nan 0.000 0.441 262 R N 0.688 121.205 120.500 0.028 0.000 2.105 262 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 262 R C 1.964 178.207 176.300 -0.095 0.000 1.135 262 R CA 1.929 58.012 56.100 -0.029 0.000 0.967 262 R CB -0.006 30.285 30.300 -0.015 0.000 0.861 262 R HN 0.383 nan 8.270 nan 0.000 0.442 263 E N -0.950 119.176 120.200 -0.124 0.000 2.047 263 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 263 E C 1.819 178.103 176.600 -0.527 0.000 0.987 263 E CA 1.393 57.617 56.400 -0.293 0.000 0.799 263 E CB -0.227 29.306 29.700 -0.279 0.000 0.752 263 E HN 0.457 nan 8.360 nan 0.000 0.449 264 W N 1.434 122.403 121.300 -0.553 0.000 2.333 264 W HA -0.161 4.499 4.660 -0.000 0.000 0.316 264 W C 2.230 178.396 176.519 -0.588 0.000 1.215 264 W CA 0.703 57.632 57.345 -0.692 0.000 1.278 264 W CB -0.314 28.703 29.460 -0.738 0.000 1.154 264 W HN 0.029 nan 8.180 nan 0.000 0.486 265 L N -0.181 120.895 121.223 -0.245 0.000 2.131 265 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 265 L C 2.173 178.948 176.870 -0.158 0.000 1.092 265 L CA 1.387 56.096 54.840 -0.218 0.000 0.759 265 L CB -0.773 41.187 42.059 -0.164 0.000 0.903 265 L HN 0.087 nan 8.230 nan 0.000 0.435 266 E N -0.259 119.839 120.200 -0.170 0.000 2.047 266 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 266 E C 2.214 178.726 176.600 -0.146 0.000 0.987 266 E CA 1.588 57.905 56.400 -0.138 0.000 0.799 266 E CB 0.011 29.631 29.700 -0.132 0.000 0.752 266 E HN 0.453 nan 8.360 nan 0.000 0.449 267 V N -0.658 119.117 119.914 -0.231 0.000 2.427 267 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 267 V C 2.192 178.219 176.094 -0.112 0.000 1.051 267 V CA 1.249 63.429 62.300 -0.199 0.000 1.048 267 V CB -0.713 30.897 31.823 -0.356 0.000 0.666 267 V HN 0.175 nan 8.190 nan 0.000 0.456 268 L N 0.095 121.258 121.223 -0.100 0.000 2.046 268 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 268 L C 2.865 179.714 176.870 -0.035 0.000 1.077 268 L CA 2.206 57.023 54.840 -0.038 0.000 0.747 268 L CB -0.503 41.525 42.059 -0.052 0.000 0.896 268 L HN 0.443 nan 8.230 nan 0.000 0.432 269 E N 0.311 120.479 120.200 -0.054 0.000 2.046 269 E HA -0.252 4.098 4.350 -0.000 0.000 0.190 269 E C 1.958 178.544 176.600 -0.022 0.000 0.982 269 E CA 1.335 57.714 56.400 -0.035 0.000 0.800 269 E CB 0.002 29.677 29.700 -0.043 0.000 0.756 269 E HN 0.248 nan 8.360 nan 0.000 0.449 270 E N -0.346 119.836 120.200 -0.031 0.000 2.072 270 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 270 E C 2.039 178.642 176.600 0.006 0.000 0.985 270 E CA 1.999 58.392 56.400 -0.013 0.000 0.801 270 E CB -0.740 28.949 29.700 -0.019 0.000 0.750 270 E HN 0.375 nan 8.360 nan 0.000 0.452 271 T N -1.658 112.898 114.554 0.004 0.000 3.035 271 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 271 T C 1.834 176.551 174.700 0.028 0.000 1.109 271 T CA 1.268 63.382 62.100 0.024 0.000 1.119 271 T CB -0.163 68.710 68.868 0.009 0.000 0.900 271 T HN 0.153 nan 8.240 nan 0.000 0.503 272 K N 0.531 120.942 120.400 0.018 0.000 2.076 272 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 272 K C 2.701 179.314 176.600 0.022 0.000 1.051 272 K CA 0.265 56.566 56.287 0.023 0.000 0.949 272 K CB -0.205 32.306 32.500 0.017 0.000 0.726 272 K HN 0.109 nan 8.250 nan 0.000 0.443 273 R N 1.179 121.689 120.500 0.016 0.000 2.080 273 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 273 R C 2.011 178.325 176.300 0.023 0.000 1.137 273 R CA 1.855 57.965 56.100 0.016 0.000 0.943 273 R CB -0.812 29.494 30.300 0.010 0.000 0.846 273 R HN 0.301 nan 8.270 nan 0.000 0.431 274 A N 1.301 124.139 122.820 0.029 0.000 1.940 274 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 274 A C 2.220 179.829 177.584 0.042 0.000 1.176 274 A CA 1.485 53.545 52.037 0.039 0.000 0.631 274 A CB -0.624 18.410 19.000 0.057 0.000 0.814 274 A HN 0.381 nan 8.150 nan 0.000 0.446 275 L N -0.356 120.893 121.223 0.042 0.000 2.093 275 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 275 L C 2.477 179.367 176.870 0.034 0.000 1.085 275 L CA 2.449 57.315 54.840 0.043 0.000 0.755 275 L CB -0.558 41.527 42.059 0.043 0.000 0.904 275 L HN 0.274 nan 8.230 nan 0.000 0.435 276 S N 0.047 115.765 115.700 0.029 0.000 2.345 276 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 276 S C 1.509 176.121 174.600 0.022 0.000 1.031 276 S CA 1.288 59.503 58.200 0.024 0.000 0.996 276 S CB -0.573 62.640 63.200 0.020 0.000 0.882 276 S HN 0.820 nan 8.310 nan 0.000 0.445 277 D N 1.525 121.937 120.400 0.021 0.000 2.264 277 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 277 D C 1.635 177.946 176.300 0.019 0.000 0.966 277 D CA 0.933 54.944 54.000 0.018 0.000 0.864 277 D CB -0.261 40.548 40.800 0.016 0.000 0.933 277 D HN 0.381 nan 8.370 nan 0.000 0.499 278 K N 0.521 120.936 120.400 0.024 0.000 2.097 278 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 278 K C 2.032 178.645 176.600 0.023 0.000 1.050 278 K CA 0.703 57.005 56.287 0.025 0.000 0.938 278 K CB 0.061 32.582 32.500 0.034 0.000 0.718 278 K HN 0.065 nan 8.250 nan 0.000 0.442 279 R N -0.102 120.412 120.500 0.023 0.000 2.161 279 R HA 0.051 4.391 4.340 -0.000 0.000 0.213 279 R C 2.391 178.701 176.300 0.017 0.000 1.055 279 R CA 0.607 56.720 56.100 0.021 0.000 0.996 279 R CB 0.014 30.328 30.300 0.022 0.000 0.901 279 R HN 0.165 nan 8.270 nan 0.000 0.456 280 R N 0.298 120.807 120.500 0.016 0.000 2.066 280 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 280 R C 2.175 178.481 176.300 0.011 0.000 1.131 280 R CA 1.238 57.346 56.100 0.013 0.000 0.955 280 R CB -0.125 30.182 30.300 0.012 0.000 0.851 280 R HN -0.020 nan 8.270 nan 0.000 0.432 281 R N 0.958 121.465 120.500 0.012 0.000 2.073 281 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 281 R C 2.074 178.379 176.300 0.010 0.000 1.134 281 R CA 1.506 57.612 56.100 0.010 0.000 0.952 281 R CB -0.334 29.972 30.300 0.010 0.000 0.850 281 R HN 0.319 nan 8.270 nan 0.000 0.433 282 E N 0.167 120.374 120.200 0.012 0.000 2.049 282 E HA -0.208 4.141 4.350 -0.000 0.000 0.198 282 E C 0.417 177.023 176.600 0.011 0.000 1.007 282 E CA 1.399 57.806 56.400 0.012 0.000 0.809 282 E CB 0.011 29.720 29.700 0.014 0.000 0.749 282 E HN 0.401 nan 8.360 nan 0.000 0.450 283 Q N 0.000 119.807 119.800 0.011 0.000 2.315 283 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 283 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 283 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481