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_A DATA FIRST_RESID 169 DATA SEQUENCE HLDDTWVTVF GFPQASASYI LLQFAQYGNI LKHVMSNTGN WMHIRYQSKL DATA SEQUENCE QARKALSKDG RIFGESIMIG VKPCIDKNVM E 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 169 H HA 0.000 nan 4.556 nan 0.000 0.296 169 H C 0.000 175.376 175.328 0.080 0.000 0.993 169 H CA 0.000 56.082 56.048 0.057 0.000 1.023 169 H CB 0.000 29.790 29.762 0.047 0.000 1.292 170 L N -0.741 120.603 121.223 0.202 0.000 2.179 170 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 170 L C 2.108 179.129 176.870 0.251 0.000 1.096 170 L CA 1.216 56.169 54.840 0.190 0.000 0.779 170 L CB -0.400 41.755 42.059 0.159 0.000 0.922 170 L HN 0.185 nan 8.230 nan 0.000 0.443 171 D N -0.177 120.354 120.400 0.219 0.000 2.309 171 D HA -0.236 4.404 4.640 -0.000 0.000 0.212 171 D C 0.937 177.390 176.300 0.255 0.000 0.968 171 D CA 0.955 55.091 54.000 0.227 0.000 0.882 171 D CB -0.538 40.318 40.800 0.094 0.000 0.918 171 D HN 0.371 nan 8.370 nan 0.000 0.503 172 D N 0.094 120.611 120.400 0.196 0.000 2.352 172 D HA -0.037 4.603 4.640 -0.000 0.000 0.232 172 D C 1.317 177.725 176.300 0.179 0.000 1.055 172 D CA 0.811 54.901 54.000 0.150 0.000 0.891 172 D CB -0.037 40.813 40.800 0.082 0.000 0.897 172 D HN 0.480 nan 8.370 nan 0.000 0.529 173 T N -4.315 110.383 114.554 0.241 0.000 3.044 173 T HA 0.131 4.481 4.350 -0.000 0.000 0.260 173 T C 0.211 175.032 174.700 0.202 0.000 1.019 173 T CA -0.605 61.606 62.100 0.186 0.000 0.921 173 T CB -0.178 68.752 68.868 0.102 0.000 1.053 173 T HN -0.055 nan 8.240 nan 0.000 0.533 174 W N 2.430 123.823 121.300 0.155 0.000 2.433 174 W HA 0.631 5.291 4.660 0.000 0.000 0.315 174 W C -0.249 176.375 176.519 0.174 0.000 1.087 174 W CA -0.850 56.590 57.345 0.159 0.000 1.205 174 W CB 1.579 31.109 29.460 0.116 0.000 1.288 174 W HN 0.154 nan 8.180 nan 0.000 0.504 175 V N 0.161 120.340 119.914 0.443 0.000 3.046 175 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 175 V C -0.561 175.718 176.094 0.309 0.000 1.104 175 V CA -0.948 61.549 62.300 0.327 0.000 1.006 175 V CB 1.803 33.803 31.823 0.294 0.000 1.058 175 V HN 0.362 nan 8.190 nan 0.000 0.440 176 T N 2.158 116.844 114.554 0.220 0.000 2.815 176 T HA 0.617 4.967 4.350 -0.000 0.000 0.289 176 T C -0.431 174.342 174.700 0.122 0.000 1.000 176 T CA -0.249 61.939 62.100 0.148 0.000 0.958 176 T CB 1.171 70.113 68.868 0.122 0.000 0.944 176 T HN 0.719 nan 8.240 nan 0.000 0.442 177 V N 5.605 125.532 119.914 0.022 0.000 2.539 177 V HA 0.819 4.939 4.120 -0.000 0.000 0.292 177 V C -0.357 175.883 176.094 0.243 0.000 1.045 177 V CA -0.638 61.601 62.300 -0.101 0.000 0.945 177 V CB 0.696 32.223 31.823 -0.494 0.000 0.993 177 V HN 0.869 nan 8.190 nan 0.000 0.464 178 F N 0.276 120.306 119.950 0.133 0.000 2.713 178 F HA 0.860 5.387 4.527 -0.000 0.000 0.311 178 F C 0.385 176.233 175.800 0.080 0.000 1.141 178 F CA -0.388 57.696 58.000 0.140 0.000 0.939 178 F CB 1.401 40.458 39.000 0.096 0.000 1.325 178 F HN 0.852 nan 8.300 nan 0.000 0.453 179 G N 0.434 109.343 108.800 0.182 0.000 2.184 179 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.206 179 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.206 179 G C -0.480 174.428 174.900 0.014 0.000 0.995 179 G CA -0.138 45.038 45.100 0.127 0.000 0.651 179 G HN 1.376 nan 8.290 nan 0.000 0.511 180 F N 0.875 120.887 119.950 0.102 0.000 2.432 180 F HA 0.883 5.410 4.527 0.000 0.000 0.329 180 F C -1.817 174.021 175.800 0.063 0.000 1.076 180 F CA -3.349 54.697 58.000 0.077 0.000 1.018 180 F CB 0.678 39.712 39.000 0.056 0.000 1.201 180 F HN -0.019 nan 8.300 nan 0.000 0.489 181 P HA 0.102 nan 4.420 nan 0.000 0.277 181 P C -0.143 177.298 177.300 0.234 0.000 1.240 181 P CA -0.238 62.923 63.100 0.101 0.000 0.798 181 P CB 1.504 33.262 31.700 0.097 0.000 0.979 182 Q N 1.420 121.294 119.800 0.123 0.000 2.197 182 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 182 Q C 1.972 178.065 176.000 0.155 0.000 0.984 182 Q CA 2.072 57.969 55.803 0.158 0.000 0.869 182 Q CB -0.473 28.298 28.738 0.055 0.000 0.906 182 Q HN 0.623 nan 8.270 nan 0.000 0.426 183 A N -0.636 122.255 122.820 0.118 0.000 2.067 183 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 183 A C 1.912 179.557 177.584 0.102 0.000 1.158 183 A CA 1.439 53.528 52.037 0.087 0.000 0.661 183 A CB 0.028 19.063 19.000 0.059 0.000 0.801 183 A HN 0.262 nan 8.150 nan 0.000 0.452 184 S N -0.691 115.105 115.700 0.161 0.000 2.556 184 S HA 0.385 4.855 4.470 -0.000 0.000 0.216 184 S C 1.885 176.518 174.600 0.054 0.000 0.970 184 S CA 0.348 58.643 58.200 0.158 0.000 0.912 184 S CB 0.148 63.478 63.200 0.216 0.000 0.790 184 S HN 0.725 nan 8.310 nan 0.000 0.504 185 A N 2.638 125.470 122.820 0.020 0.000 1.884 185 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 185 A C 2.363 179.791 177.584 -0.260 0.000 1.197 185 A CA 2.376 54.251 52.037 -0.270 0.000 0.637 185 A CB -1.219 17.778 19.000 -0.005 0.000 0.827 185 A HN 0.654 nan 8.150 nan 0.000 0.450 186 S N -1.821 113.826 115.700 -0.089 0.000 2.402 186 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 186 S C 1.917 176.474 174.600 -0.072 0.000 1.021 186 S CA 1.393 59.545 58.200 -0.081 0.000 0.974 186 S CB -0.857 62.332 63.200 -0.018 0.000 0.800 186 S HN 0.698 nan 8.310 nan 0.000 0.484 187 Y N 2.275 122.509 120.300 -0.110 0.000 2.145 187 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 187 Y C 2.105 177.953 175.900 -0.087 0.000 1.145 187 Y CA 1.555 59.612 58.100 -0.072 0.000 1.148 187 Y CB -0.278 38.165 38.460 -0.029 0.000 0.981 187 Y HN 0.150 nan 8.280 nan 0.000 0.507 188 I N 0.168 120.527 120.570 -0.352 0.000 2.226 188 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 188 I C 2.374 178.312 176.117 -0.298 0.000 1.100 188 I CA 1.135 62.184 61.300 -0.419 0.000 1.374 188 I CB -1.431 36.265 38.000 -0.507 0.000 1.057 188 I HN 0.399 nan 8.210 nan 0.000 0.413 189 L N 0.640 121.667 121.223 -0.326 0.000 2.042 189 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 189 L C 2.414 179.155 176.870 -0.215 0.000 1.076 189 L CA 1.696 56.378 54.840 -0.264 0.000 0.749 189 L CB -0.632 41.242 42.059 -0.308 0.000 0.893 189 L HN 0.109 nan 8.230 nan 0.000 0.432 190 L N -1.180 119.895 121.223 -0.248 0.000 2.017 190 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 190 L C 2.712 179.419 176.870 -0.272 0.000 1.073 190 L CA 1.051 55.753 54.840 -0.231 0.000 0.745 190 L CB -0.548 41.387 42.059 -0.205 0.000 0.894 190 L HN 0.355 nan 8.230 nan 0.000 0.432 191 Q N -0.577 119.010 119.800 -0.354 0.000 2.096 191 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 191 Q C 2.026 177.689 176.000 -0.563 0.000 0.982 191 Q CA 1.807 57.390 55.803 -0.367 0.000 0.850 191 Q CB -0.475 28.100 28.738 -0.271 0.000 0.901 191 Q HN 0.462 nan 8.270 nan 0.000 0.422 192 F N 0.061 119.780 119.950 -0.384 0.000 2.780 192 F HA 0.087 4.613 4.527 -0.000 0.000 0.299 192 F C 2.007 177.640 175.800 -0.278 0.000 1.146 192 F CA 0.406 58.210 58.000 -0.327 0.000 1.428 192 F CB -0.041 38.929 39.000 -0.051 0.000 1.115 192 F HN 0.016 nan 8.300 nan 0.000 0.583 193 A N -0.531 122.169 122.820 -0.200 0.000 2.119 193 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 193 A C 2.026 179.501 177.584 -0.180 0.000 1.152 193 A CA 0.756 52.712 52.037 -0.135 0.000 0.708 193 A CB -0.420 18.490 19.000 -0.150 0.000 0.805 193 A HN 0.401 nan 8.150 nan 0.000 0.460 194 Q N -1.404 118.147 119.800 -0.415 0.000 2.364 194 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 194 Q C 0.796 176.626 176.000 -0.283 0.000 0.970 194 Q CA 1.224 56.792 55.803 -0.391 0.000 0.888 194 Q CB -0.251 28.182 28.738 -0.509 0.000 0.951 194 Q HN 0.948 nan 8.270 nan 0.000 0.469 195 Y N -0.684 119.618 120.300 0.003 0.000 2.466 195 Y HA 0.262 4.812 4.550 -0.000 0.000 0.272 195 Y C 1.162 177.026 175.900 -0.060 0.000 1.169 195 Y CA -0.383 57.679 58.100 -0.064 0.000 1.285 195 Y CB 0.822 39.195 38.460 -0.144 0.000 1.078 195 Y HN 0.087 nan 8.280 nan 0.000 0.523 196 G N -0.028 108.881 108.800 0.182 0.000 2.351 196 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.279 196 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.279 196 G C -1.967 173.077 174.900 0.240 0.000 1.297 196 G CA -1.240 43.979 45.100 0.197 0.000 0.886 196 G HN -0.022 nan 8.290 nan 0.000 0.493 197 N N 0.414 119.245 118.700 0.218 0.000 2.439 197 N HA 0.523 5.263 4.740 -0.000 0.000 0.249 197 N C 0.022 175.549 175.510 0.028 0.000 1.003 197 N CA -0.279 52.828 53.050 0.094 0.000 0.942 197 N CB 1.075 39.592 38.487 0.050 0.000 1.115 197 N HN 0.430 nan 8.380 nan 0.000 0.505 198 I N 3.621 124.125 120.570 -0.109 0.000 2.347 198 I HA -0.005 4.165 4.170 -0.000 0.000 0.294 198 I C 0.609 176.618 176.117 -0.180 0.000 1.090 198 I CA -0.343 60.783 61.300 -0.289 0.000 1.314 198 I CB 0.633 38.431 38.000 -0.336 0.000 1.423 198 I HN 0.422 nan 8.210 nan 0.000 0.503 199 L N 5.916 127.021 121.223 -0.197 0.000 2.313 199 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 199 L C 0.752 177.547 176.870 -0.125 0.000 1.119 199 L CA 1.281 56.042 54.840 -0.133 0.000 0.809 199 L CB -0.795 41.186 42.059 -0.130 0.000 0.933 199 L HN 0.555 nan 8.230 nan 0.000 0.449 200 K N -1.225 119.058 120.400 -0.196 0.000 2.625 200 K HA 0.338 4.658 4.320 -0.000 0.000 0.284 200 K C -1.668 174.896 176.600 -0.060 0.000 0.984 200 K CA -0.751 55.476 56.287 -0.100 0.000 0.865 200 K CB 1.259 33.697 32.500 -0.104 0.000 1.468 200 K HN 0.133 nan 8.250 nan 0.000 0.407 201 H N -0.518 118.520 119.070 -0.053 0.000 3.079 201 H HA 0.503 5.059 4.556 -0.000 0.000 0.356 201 H C -1.924 173.488 175.328 0.139 0.000 1.221 201 H CA -0.700 55.362 56.048 0.024 0.000 1.185 201 H CB 1.383 31.111 29.762 -0.057 0.000 1.882 201 H HN 0.204 nan 8.280 nan 0.000 0.543 202 V N 4.511 124.557 119.914 0.220 0.000 2.447 202 V HA 0.220 4.339 4.120 -0.000 0.000 0.292 202 V C 0.372 176.606 176.094 0.233 0.000 1.021 202 V CA -0.715 61.685 62.300 0.167 0.000 0.850 202 V CB 1.227 33.214 31.823 0.273 0.000 1.005 202 V HN 0.700 nan 8.190 nan 0.000 0.426 203 M N 2.208 121.887 119.600 0.132 0.000 2.159 203 M HA 0.481 4.961 4.480 -0.000 0.000 0.293 203 M C 0.395 176.729 176.300 0.056 0.000 1.186 203 M CA 0.110 55.481 55.300 0.119 0.000 1.073 203 M CB 1.274 33.929 32.600 0.093 0.000 1.419 203 M HN 0.599 nan 8.290 nan 0.000 0.490 204 S N 0.247 115.903 115.700 -0.074 0.000 2.500 204 S HA 0.346 4.816 4.470 -0.000 0.000 0.301 204 S C 0.841 175.309 174.600 -0.220 0.000 1.092 204 S CA -0.846 57.221 58.200 -0.223 0.000 1.030 204 S CB 0.823 63.600 63.200 -0.704 0.000 1.031 204 S HN 0.723 nan 8.310 nan 0.000 0.483 205 N N 3.517 122.119 118.700 -0.163 0.000 2.109 205 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 205 N C 1.609 177.011 175.510 -0.180 0.000 1.034 205 N CA 2.135 55.110 53.050 -0.125 0.000 0.846 205 N CB -1.571 36.871 38.487 -0.074 0.000 1.010 205 N HN 0.697 nan 8.380 nan 0.000 0.425 206 T N -1.231 113.188 114.554 -0.226 0.000 2.623 206 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 206 T C 1.513 175.977 174.700 -0.393 0.000 1.075 206 T CA 0.875 62.832 62.100 -0.238 0.000 1.177 206 T CB -1.277 67.496 68.868 -0.159 0.000 0.869 206 T HN 0.314 nan 8.240 nan 0.000 0.403 207 G N 2.358 110.673 108.800 -0.809 0.000 2.651 207 G HA2 0.343 4.303 3.960 -0.000 0.000 0.260 207 G HA3 0.343 4.303 3.960 -0.000 0.000 0.260 207 G C 0.151 174.536 174.900 -0.859 0.000 1.216 207 G CA -0.478 43.961 45.100 -1.102 0.000 0.913 207 G HN 0.699 nan 8.290 nan 0.000 0.535 208 N N -0.564 117.858 118.700 -0.464 0.000 3.052 208 N HA 0.186 4.926 4.740 -0.000 0.000 0.302 208 N C -0.877 174.376 175.510 -0.428 0.000 1.332 208 N CA -0.637 52.103 53.050 -0.515 0.000 1.129 208 N CB -0.265 38.013 38.487 -0.349 0.000 1.436 208 N HN 0.661 nan 8.380 nan 0.000 0.536 209 W N 0.248 121.409 121.300 -0.232 0.000 3.074 209 W HA 0.669 5.329 4.660 0.000 0.000 0.332 209 W C -1.208 175.388 176.519 0.129 0.000 1.253 209 W CA -1.295 56.058 57.345 0.015 0.000 1.180 209 W CB 0.629 30.068 29.460 -0.035 0.000 1.445 209 W HN 0.021 nan 8.180 nan 0.000 0.573 210 M N 1.432 121.248 119.600 0.359 0.000 2.631 210 M HA 0.594 5.074 4.480 -0.000 0.000 0.288 210 M C -1.661 174.619 176.300 -0.034 0.000 1.260 210 M CA -0.912 54.487 55.300 0.164 0.000 0.842 210 M CB 2.875 35.562 32.600 0.146 0.000 1.743 210 M HN 0.509 nan 8.290 nan 0.000 0.461 211 H N 1.736 121.009 119.070 0.339 0.000 2.505 211 H HA 0.640 5.196 4.556 -0.000 0.000 0.338 211 H C -1.331 174.205 175.328 0.347 0.000 1.057 211 H CA -0.463 55.819 56.048 0.390 0.000 1.202 211 H CB 2.033 32.058 29.762 0.439 0.000 1.466 211 H HN 0.654 nan 8.280 nan 0.000 0.499 212 I N 2.640 123.385 120.570 0.292 0.000 2.433 212 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 212 I C 0.217 176.135 176.117 -0.331 0.000 1.001 212 I CA -0.601 60.657 61.300 -0.070 0.000 1.119 212 I CB 2.208 40.072 38.000 -0.226 0.000 1.289 212 I HN 0.261 nan 8.210 nan 0.000 0.438 213 R N 6.022 126.026 120.500 -0.825 0.000 2.288 213 R HA 0.417 4.757 4.340 -0.000 0.000 0.326 213 R C -1.464 174.432 176.300 -0.674 0.000 0.959 213 R CA -0.453 54.926 56.100 -1.201 0.000 0.834 213 R CB 0.899 29.921 30.300 -2.129 0.000 1.157 213 R HN 0.453 nan 8.270 nan 0.000 0.470 214 Y N 1.284 121.406 120.300 -0.296 0.000 2.340 214 Y HA 0.009 4.559 4.550 -0.000 0.000 0.327 214 Y C 1.789 177.613 175.900 -0.126 0.000 1.321 214 Y CA 0.049 58.065 58.100 -0.141 0.000 1.433 214 Y CB 0.942 39.378 38.460 -0.039 0.000 1.373 214 Y HN 0.566 nan 8.280 nan 0.000 0.538 215 Q N 0.353 120.237 119.800 0.140 0.000 2.212 215 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 215 Q C -0.343 175.697 176.000 0.067 0.000 0.950 215 Q CA 0.820 56.660 55.803 0.063 0.000 0.863 215 Q CB 0.264 29.035 28.738 0.056 0.000 0.944 215 Q HN 0.654 nan 8.270 nan 0.000 0.465 216 S N -1.381 114.370 115.700 0.084 0.000 2.570 216 S HA 0.271 4.741 4.470 -0.000 0.000 0.286 216 S C 0.050 174.680 174.600 0.050 0.000 1.099 216 S CA -0.873 57.361 58.200 0.056 0.000 0.913 216 S CB 1.644 64.865 63.200 0.034 0.000 1.085 216 S HN 0.276 nan 8.310 nan 0.000 0.480 217 K N 0.571 121.001 120.400 0.050 0.000 2.211 217 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 217 K C 1.542 178.144 176.600 0.003 0.000 1.047 217 K CA 1.041 57.355 56.287 0.045 0.000 0.935 217 K CB -0.238 32.294 32.500 0.054 0.000 0.728 217 K HN 0.673 nan 8.250 nan 0.000 0.452 218 L N 1.099 122.315 121.223 -0.011 0.000 2.156 218 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 218 L C 1.713 178.529 176.870 -0.089 0.000 1.095 218 L CA 1.717 56.535 54.840 -0.036 0.000 0.770 218 L CB -0.559 41.487 42.059 -0.021 0.000 0.914 218 L HN 0.368 nan 8.230 nan 0.000 0.439 219 Q N -0.336 119.388 119.800 -0.125 0.000 2.137 219 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 219 Q C 2.326 178.012 176.000 -0.524 0.000 0.960 219 Q CA 1.325 56.954 55.803 -0.290 0.000 0.847 219 Q CB -0.051 28.531 28.738 -0.260 0.000 0.915 219 Q HN 0.644 nan 8.270 nan 0.000 0.448 220 A N 1.338 123.969 122.820 -0.316 0.000 1.902 220 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 220 A C 1.981 179.505 177.584 -0.100 0.000 1.181 220 A CA 1.125 53.062 52.037 -0.166 0.000 0.623 220 A CB -0.324 18.725 19.000 0.081 0.000 0.818 220 A HN 0.171 nan 8.150 nan 0.000 0.443 221 R N -0.697 119.752 120.500 -0.085 0.000 2.120 221 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 221 R C 2.169 178.402 176.300 -0.111 0.000 1.123 221 R CA 1.224 57.286 56.100 -0.063 0.000 0.975 221 R CB -0.214 30.057 30.300 -0.049 0.000 0.866 221 R HN 0.329 nan 8.270 nan 0.000 0.446 222 K N 0.896 121.191 120.400 -0.175 0.000 2.097 222 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 222 K C 1.883 178.268 176.600 -0.359 0.000 1.050 222 K CA 1.410 57.550 56.287 -0.245 0.000 0.938 222 K CB -0.094 32.270 32.500 -0.227 0.000 0.718 222 K HN 0.122 nan 8.250 nan 0.000 0.442 223 A N 1.280 123.950 122.820 -0.250 0.000 1.877 223 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 223 A C 2.094 179.729 177.584 0.084 0.000 1.186 223 A CA 1.037 53.070 52.037 -0.008 0.000 0.620 223 A CB -0.526 18.678 19.000 0.339 0.000 0.822 223 A HN 0.238 nan 8.150 nan 0.000 0.443 224 L N 1.020 122.272 121.223 0.048 0.000 2.079 224 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 224 L C 2.916 179.795 176.870 0.016 0.000 1.081 224 L CA 2.451 57.326 54.840 0.059 0.000 0.752 224 L CB -1.160 40.924 42.059 0.041 0.000 0.896 224 L HN 0.634 nan 8.230 nan 0.000 0.433 225 S N -1.424 114.243 115.700 -0.054 0.000 2.465 225 S HA -0.160 4.310 4.470 -0.000 0.000 0.241 225 S C 1.601 176.166 174.600 -0.057 0.000 1.000 225 S CA 0.721 58.879 58.200 -0.070 0.000 0.964 225 S CB -0.321 62.806 63.200 -0.122 0.000 0.763 225 S HN 0.334 nan 8.310 nan 0.000 0.512 226 K N 1.464 121.844 120.400 -0.033 0.000 2.444 226 K HA 0.208 4.528 4.320 -0.000 0.000 0.193 226 K C -0.041 176.658 176.600 0.166 0.000 1.024 226 K CA 0.044 56.367 56.287 0.060 0.000 1.077 226 K CB -0.696 31.880 32.500 0.126 0.000 0.833 226 K HN 0.583 nan 8.250 nan 0.000 0.517 227 D N 0.507 120.968 120.400 0.102 0.000 2.487 227 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 227 D C 1.166 177.507 176.300 0.069 0.000 1.154 227 D CA 1.525 55.569 54.000 0.074 0.000 0.876 227 D CB 0.333 41.164 40.800 0.051 0.000 1.161 227 D HN 0.364 nan 8.370 nan 0.000 0.478 228 G N 3.479 112.320 108.800 0.068 0.000 2.195 228 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 228 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 228 G C 0.513 175.468 174.900 0.092 0.000 0.984 228 G CA -0.076 45.066 45.100 0.070 0.000 0.633 228 G HN 0.578 nan 8.290 nan 0.000 0.525 229 R N 0.052 120.631 120.500 0.132 0.000 2.560 229 R HA 0.544 4.884 4.340 -0.000 0.000 0.270 229 R C 0.516 176.901 176.300 0.141 0.000 1.074 229 R CA -0.493 55.650 56.100 0.071 0.000 1.140 229 R CB 0.654 30.928 30.300 -0.043 0.000 1.073 229 R HN 0.318 nan 8.270 nan 0.000 0.527 230 I N 2.790 123.378 120.570 0.030 0.000 2.325 230 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 230 I C -0.236 175.897 176.117 0.027 0.000 1.019 230 I CA -0.118 61.241 61.300 0.098 0.000 1.302 230 I CB 0.364 38.398 38.000 0.056 0.000 1.401 230 I HN 0.193 nan 8.210 nan 0.000 0.485 231 F N 2.733 122.763 119.950 0.134 0.000 2.425 231 F HA 0.408 4.935 4.527 -0.000 0.000 0.331 231 F C 1.500 177.436 175.800 0.226 0.000 1.085 231 F CA -0.413 57.698 58.000 0.185 0.000 1.028 231 F CB 1.560 40.704 39.000 0.239 0.000 1.177 231 F HN 0.656 nan 8.300 nan 0.000 0.487 232 G N 1.259 110.335 108.800 0.460 0.000 2.362 232 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.308 232 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.308 232 G C 0.389 175.347 174.900 0.097 0.000 0.986 232 G CA 1.723 47.021 45.100 0.330 0.000 0.739 232 G HN 0.940 nan 8.290 nan 0.000 0.517 233 E N -4.819 115.445 120.200 0.107 0.000 2.160 233 E HA -0.117 4.233 4.350 -0.000 0.000 0.286 233 E C 0.796 177.435 176.600 0.065 0.000 1.074 233 E CA 0.286 56.718 56.400 0.053 0.000 2.170 233 E CB -1.180 28.528 29.700 0.013 0.000 2.585 233 E HN 0.931 nan 8.360 nan 0.000 1.154 234 S N 0.699 116.447 115.700 0.080 0.000 2.902 234 S HA 0.550 5.020 4.470 -0.000 0.000 0.250 234 S C -0.098 174.571 174.600 0.116 0.000 1.046 234 S CA -0.530 57.718 58.200 0.080 0.000 1.069 234 S CB -0.198 63.035 63.200 0.056 0.000 0.967 234 S HN 0.317 nan 8.310 nan 0.000 0.530 235 I N 2.020 122.693 120.570 0.172 0.000 2.464 235 I HA 0.360 4.530 4.170 -0.000 0.000 0.277 235 I C -0.284 175.988 176.117 0.258 0.000 1.040 235 I CA -0.427 61.002 61.300 0.215 0.000 1.153 235 I CB 1.398 39.560 38.000 0.270 0.000 1.274 235 I HN 0.274 nan 8.210 nan 0.000 0.469 236 M N 6.053 125.767 119.600 0.190 0.000 2.219 236 M HA 0.361 4.841 4.480 -0.000 0.000 0.353 236 M C -0.875 175.528 176.300 0.172 0.000 1.304 236 M CA 0.322 55.733 55.300 0.185 0.000 1.115 236 M CB 0.615 33.288 32.600 0.122 0.000 1.664 236 M HN 0.393 nan 8.290 nan 0.000 0.459 237 I N 3.728 124.417 120.570 0.199 0.000 2.530 237 I HA 0.501 4.671 4.170 -0.000 0.000 0.297 237 I C 0.418 176.435 176.117 -0.168 0.000 1.011 237 I CA -0.422 60.898 61.300 0.033 0.000 1.107 237 I CB 1.579 39.607 38.000 0.046 0.000 1.285 237 I HN 0.771 nan 8.210 nan 0.000 0.436 238 G N 4.757 113.141 108.800 -0.693 0.000 2.388 238 G HA2 0.629 4.589 3.960 -0.000 0.000 0.330 238 G HA3 0.629 4.589 3.960 -0.000 0.000 0.330 238 G C -1.181 173.236 174.900 -0.806 0.000 1.142 238 G CA -0.322 44.174 45.100 -1.007 0.000 0.908 238 G HN 0.322 nan 8.290 nan 0.000 0.473 239 V N 2.556 122.322 119.914 -0.248 0.000 2.525 239 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 239 V C -0.674 175.486 176.094 0.110 0.000 1.034 239 V CA -1.072 61.210 62.300 -0.029 0.000 0.863 239 V CB 1.623 33.493 31.823 0.079 0.000 0.999 239 V HN 0.623 nan 8.190 nan 0.000 0.423 240 K N 3.686 124.197 120.400 0.186 0.000 2.443 240 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 240 K C -3.007 173.683 176.600 0.150 0.000 0.972 240 K CA -2.405 53.986 56.287 0.173 0.000 0.833 240 K CB 2.751 35.369 32.500 0.197 0.000 1.317 240 K HN 0.261 nan 8.250 nan 0.000 0.441 241 P HA 0.046 nan 4.420 nan 0.000 0.267 241 P C -0.098 177.278 177.300 0.127 0.000 1.205 241 P CA -0.292 62.882 63.100 0.124 0.000 0.765 241 P CB 0.395 32.142 31.700 0.080 0.000 0.828 242 C N 5.178 124.587 119.300 0.182 0.000 2.653 242 C HA 0.255 4.715 4.460 -0.000 0.000 0.421 242 C C 1.514 176.527 174.990 0.038 0.000 1.334 242 C CA 0.104 59.219 59.018 0.162 0.000 1.885 242 C CB -1.889 26.006 27.740 0.258 0.000 2.645 242 C HN 0.679 nan 8.230 nan 0.000 0.601 243 I N 1.430 121.987 120.570 -0.021 0.000 4.160 243 I HA 0.338 4.508 4.170 -0.000 0.000 0.325 243 I C 0.055 176.099 176.117 -0.121 0.000 1.455 243 I CA -0.062 61.197 61.300 -0.067 0.000 1.142 243 I CB -0.262 37.705 38.000 -0.055 0.000 1.262 243 I HN 0.454 nan 8.210 nan 0.000 0.483 244 D N 3.243 123.534 120.400 -0.182 0.000 2.365 244 D HA 0.158 4.798 4.640 -0.000 0.000 0.237 244 D C 0.743 176.871 176.300 -0.286 0.000 1.190 244 D CA 0.013 53.871 54.000 -0.236 0.000 0.867 244 D CB 1.280 41.872 40.800 -0.346 0.000 1.050 244 D HN 0.307 nan 8.370 nan 0.000 0.491 245 K N 3.040 123.318 120.400 -0.204 0.000 2.103 245 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 245 K C 1.604 178.082 176.600 -0.204 0.000 1.052 245 K CA 0.581 56.751 56.287 -0.196 0.000 0.945 245 K CB -0.003 32.422 32.500 -0.123 0.000 0.722 245 K HN 0.313 nan 8.250 nan 0.000 0.443 246 N N 1.412 120.009 118.700 -0.172 0.000 2.069 246 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 246 N C 1.670 177.064 175.510 -0.193 0.000 1.031 246 N CA 1.238 54.201 53.050 -0.145 0.000 0.852 246 N CB -0.059 38.365 38.487 -0.106 0.000 1.018 246 N HN -0.096 nan 8.380 nan 0.000 0.423 247 V N 0.555 120.296 119.914 -0.289 0.000 2.358 247 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 247 V C 2.117 177.906 176.094 -0.509 0.000 1.047 247 V CA 1.644 63.719 62.300 -0.374 0.000 1.035 247 V CB -0.443 31.043 31.823 -0.561 0.000 0.658 247 V HN 0.443 nan 8.190 nan 0.000 0.452 248 M N -1.142 118.054 119.600 -0.673 0.000 2.630 248 M HA 0.022 4.502 4.480 -0.000 0.000 0.254 248 M C 0.670 176.797 176.300 -0.289 0.000 1.092 248 M CA 0.627 55.458 55.300 -0.781 0.000 1.087 248 M CB -0.403 31.706 32.600 -0.818 0.000 1.453 248 M HN 0.405 nan 8.290 nan 0.000 0.509 249 E N 0.000 120.074 120.200 -0.211 0.000 0.000 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 249 E CA 0.000 56.341 56.400 -0.099 0.000 0.000 249 E CB 0.000 29.672 29.700 -0.046 0.000 0.000 249 E HN 0.000 nan 8.360 nan 0.000 0.000