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 2p8o_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 0.000 174.700 174.700 -0.000 0.000 1.109 151 T CA 0.000 62.100 62.100 0.000 0.000 1.349 151 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 152 P HA 0.347 nan 4.420 nan 0.000 0.269 152 P C -0.043 177.255 177.300 -0.003 0.000 1.209 152 P CA -0.126 62.973 63.100 -0.002 0.000 0.776 152 P CB 0.714 32.412 31.700 -0.003 0.000 0.876 153 D N 0.991 121.388 120.400 -0.003 0.000 2.123 153 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 153 D C 0.682 176.978 176.300 -0.006 0.000 0.976 153 D CA 1.215 55.212 54.000 -0.004 0.000 0.831 153 D CB 0.171 40.969 40.800 -0.004 0.000 0.974 153 D HN 0.427 nan 8.370 nan 0.000 0.469 154 R N 0.378 120.873 120.500 -0.007 0.000 2.428 154 R HA 0.357 4.697 4.340 -0.000 0.000 0.294 154 R C -0.338 175.954 176.300 -0.013 0.000 1.000 154 R CA -1.036 55.058 56.100 -0.010 0.000 0.960 154 R CB 1.477 31.771 30.300 -0.010 0.000 1.076 154 R HN -0.048 nan 8.270 nan 0.000 0.475 155 L N 2.694 123.907 121.223 -0.017 0.000 2.540 155 L HA -0.054 4.286 4.340 -0.000 0.000 0.276 155 L C -0.391 176.465 176.870 -0.024 0.000 1.212 155 L CA 1.063 55.889 54.840 -0.022 0.000 0.893 155 L CB 0.337 42.378 42.059 -0.030 0.000 1.138 155 L HN 0.462 nan 8.230 nan 0.000 0.491 156 Q N 4.620 124.406 119.800 -0.023 0.000 2.248 156 Q HA 0.481 4.821 4.340 -0.000 0.000 0.263 156 Q C -1.037 174.944 176.000 -0.031 0.000 1.007 156 Q CA -0.585 55.205 55.803 -0.022 0.000 0.877 156 Q CB 1.973 30.704 28.738 -0.012 0.000 1.315 156 Q HN 0.764 nan 8.270 nan 0.000 0.454 157 Q N -0.973 118.808 119.800 -0.032 0.000 2.416 157 Q HA 0.888 5.228 4.340 -0.000 0.000 0.281 157 Q C -1.757 174.228 176.000 -0.025 0.000 1.067 157 Q CA -1.168 54.609 55.803 -0.043 0.000 0.809 157 Q CB 2.305 31.003 28.738 -0.067 0.000 1.418 157 Q HN 0.552 nan 8.270 nan 0.000 0.411 158 A N 1.056 123.862 122.820 -0.023 0.000 2.547 158 A HA 0.663 4.982 4.320 -0.000 0.000 0.297 158 A C -0.755 176.826 177.584 -0.005 0.000 1.056 158 A CA -0.452 51.581 52.037 -0.007 0.000 0.688 158 A CB 1.911 20.913 19.000 0.004 0.000 1.282 158 A HN 0.904 nan 8.150 nan 0.000 0.400 159 S N 1.551 117.255 115.700 0.007 0.000 2.586 159 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 159 S C -0.153 174.451 174.600 0.006 0.000 1.281 159 S CA -0.144 58.067 58.200 0.019 0.000 1.035 159 S CB 0.651 63.873 63.200 0.037 0.000 0.962 159 S HN 1.985 nan 8.310 nan 0.000 0.512 160 L N -1.242 119.978 121.223 -0.004 0.000 2.653 160 L HA 0.765 5.105 4.340 -0.000 0.000 0.257 160 L C -3.179 173.672 176.870 -0.032 0.000 0.969 160 L CA -1.826 53.003 54.840 -0.018 0.000 0.869 160 L CB 1.593 43.637 42.059 -0.026 0.000 1.439 160 L HN 0.514 nan 8.230 nan 0.000 0.414 161 P HA 0.490 nan 4.420 nan 0.000 0.287 161 P C -1.019 176.254 177.300 -0.045 0.000 1.270 161 P CA -0.571 62.512 63.100 -0.028 0.000 0.844 161 P CB 1.901 33.594 31.700 -0.011 0.000 1.068 162 L N 1.824 123.021 121.223 -0.044 0.000 2.380 162 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 162 L C 0.520 177.382 176.870 -0.013 0.000 1.138 162 L CA -0.664 54.149 54.840 -0.045 0.000 0.832 162 L CB 0.039 42.073 42.059 -0.042 0.000 1.124 162 L HN 0.237 nan 8.230 nan 0.000 0.454 163 L N 1.668 122.891 121.223 -0.001 0.000 2.365 163 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 163 L C 0.505 177.395 176.870 0.034 0.000 1.033 163 L CA 0.002 54.859 54.840 0.028 0.000 0.802 163 L CB 1.703 43.791 42.059 0.048 0.000 1.267 163 L HN 0.708 nan 8.230 nan 0.000 0.457 164 S N -0.372 115.355 115.700 0.045 0.000 2.592 164 S HA 0.187 4.657 4.470 -0.000 0.000 0.271 164 S C 0.741 175.380 174.600 0.066 0.000 1.326 164 S CA -0.499 57.730 58.200 0.047 0.000 1.024 164 S CB 0.575 63.802 63.200 0.044 0.000 0.921 164 S HN 0.560 nan 8.310 nan 0.000 0.527 165 N N 1.719 120.458 118.700 0.064 0.000 2.120 165 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 165 N C 1.717 177.285 175.510 0.097 0.000 1.024 165 N CA 1.778 54.878 53.050 0.083 0.000 0.852 165 N CB -1.083 37.448 38.487 0.073 0.000 1.003 165 N HN 0.783 nan 8.380 nan 0.000 0.424 166 T N 0.577 115.177 114.554 0.076 0.000 2.635 166 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 166 T C 1.717 176.465 174.700 0.080 0.000 1.040 166 T CA 1.562 63.703 62.100 0.070 0.000 1.156 166 T CB -0.523 68.374 68.868 0.049 0.000 0.863 166 T HN 0.287 nan 8.240 nan 0.000 0.430 167 N N 0.150 118.899 118.700 0.083 0.000 2.166 167 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 167 N C 2.018 177.632 175.510 0.174 0.000 1.019 167 N CA 1.004 54.114 53.050 0.101 0.000 0.856 167 N CB -0.802 37.743 38.487 0.096 0.000 0.993 167 N HN 0.428 nan 8.380 nan 0.000 0.426 168 c N 0.730 119.446 118.600 0.194 0.000 2.422 168 c HA 0.054 4.624 4.570 -0.000 0.000 0.279 168 c C 2.150 176.433 174.090 0.322 0.000 1.305 168 c CA 0.695 57.194 56.329 0.284 0.000 1.757 168 c CB -0.954 41.687 42.510 0.218 0.000 1.962 168 c HN 0.420 nan 8.230 nan 0.000 0.499 169 K N 0.303 120.837 120.400 0.223 0.000 2.362 169 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 169 K C 1.939 178.617 176.600 0.130 0.000 1.046 169 K CA 0.989 57.397 56.287 0.201 0.000 0.952 169 K CB -0.058 32.528 32.500 0.143 0.000 0.753 169 K HN 0.556 nan 8.250 nan 0.000 0.466 170 K N -0.444 120.001 120.400 0.075 0.000 2.283 170 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 170 K C 1.255 177.752 176.600 -0.171 0.000 1.048 170 K CA 1.260 57.501 56.287 -0.076 0.000 0.948 170 K CB 0.044 32.435 32.500 -0.182 0.000 0.742 170 K HN 0.236 nan 8.250 nan 0.000 0.458 171 Y N -2.407 117.837 120.300 -0.093 0.000 2.441 171 Y HA -0.013 4.537 4.550 0.000 0.000 0.288 171 Y C 1.315 177.004 175.900 -0.351 0.000 1.118 171 Y CA 0.408 58.319 58.100 -0.314 0.000 1.215 171 Y CB 0.286 38.420 38.460 -0.544 0.000 1.118 171 Y HN 0.062 nan 8.280 nan 0.000 0.547 172 W N -0.490 120.960 121.300 0.250 0.000 2.870 172 W HA 0.405 5.065 4.660 -0.000 0.000 0.358 172 W C 1.457 178.086 176.519 0.183 0.000 1.043 172 W CA 0.342 57.830 57.345 0.238 0.000 1.692 172 W CB 0.393 30.026 29.460 0.287 0.000 1.100 172 W HN 0.168 nan 8.180 nan 0.000 0.557 173 G N 1.590 110.579 108.800 0.316 0.000 2.614 173 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.303 173 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.303 173 G C 1.007 176.033 174.900 0.210 0.000 1.270 173 G CA 1.657 46.881 45.100 0.206 0.000 0.988 173 G HN 0.297 nan 8.290 nan 0.000 0.551 174 T N -1.082 113.563 114.554 0.152 0.000 3.163 174 T HA 0.141 4.491 4.350 -0.000 0.000 0.260 174 T C 1.841 176.615 174.700 0.124 0.000 1.156 174 T CA 1.709 63.879 62.100 0.117 0.000 1.072 174 T CB -0.078 68.834 68.868 0.073 0.000 0.937 174 T HN 0.683 nan 8.240 nan 0.000 0.528 175 K N 0.449 120.955 120.400 0.177 0.000 2.280 175 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 175 K C 0.335 177.078 176.600 0.238 0.000 1.047 175 K CA 0.453 56.830 56.287 0.151 0.000 0.942 175 K CB -0.068 32.543 32.500 0.185 0.000 0.739 175 K HN 0.379 nan 8.250 nan 0.000 0.457 176 I N 3.046 123.775 120.570 0.265 0.000 2.363 176 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 176 I C 0.207 176.412 176.117 0.147 0.000 1.075 176 I CA -0.046 61.391 61.300 0.228 0.000 1.333 176 I CB 0.354 38.485 38.000 0.219 0.000 1.415 176 I HN -0.040 nan 8.210 nan 0.000 0.502 177 K N 4.768 125.245 120.400 0.128 0.000 2.168 177 K HA 0.285 4.605 4.320 -0.000 0.000 0.239 177 K C 0.530 177.173 176.600 0.071 0.000 0.999 177 K CA -0.776 55.560 56.287 0.083 0.000 0.900 177 K CB 1.114 33.651 32.500 0.062 0.000 1.111 177 K HN 0.259 nan 8.250 nan 0.000 0.452 178 D N 0.966 121.397 120.400 0.052 0.000 2.221 178 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 178 D C 0.969 177.294 176.300 0.042 0.000 0.982 178 D CA 1.192 55.219 54.000 0.044 0.000 0.857 178 D CB 0.055 40.876 40.800 0.035 0.000 0.934 178 D HN 0.603 nan 8.370 nan 0.000 0.475 179 A N -0.407 122.438 122.820 0.040 0.000 2.370 179 A HA 0.246 4.566 4.320 -0.000 0.000 0.238 179 A C 0.563 178.176 177.584 0.049 0.000 1.289 179 A CA -0.044 52.015 52.037 0.036 0.000 0.885 179 A CB -0.359 18.652 19.000 0.018 0.000 0.961 179 A HN 0.088 nan 8.150 nan 0.000 0.499 180 M N -0.399 119.237 119.600 0.059 0.000 2.528 180 M HA 0.605 5.084 4.480 -0.000 0.000 0.321 180 M C -0.751 175.577 176.300 0.047 0.000 1.153 180 M CA -0.395 54.940 55.300 0.058 0.000 0.951 180 M CB 2.387 35.032 32.600 0.075 0.000 1.705 180 M HN 0.245 nan 8.290 nan 0.000 0.451 181 I N 0.849 121.447 120.570 0.047 0.000 2.582 181 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 181 I C -1.346 174.809 176.117 0.063 0.000 1.066 181 I CA -0.481 60.845 61.300 0.044 0.000 1.053 181 I CB 1.344 39.361 38.000 0.029 0.000 1.241 181 I HN 0.754 nan 8.210 nan 0.000 0.421 182 c N 6.025 124.651 118.600 0.043 0.000 2.364 182 c HA 0.978 5.548 4.570 -0.000 0.000 0.356 182 c C 0.290 174.400 174.090 0.033 0.000 1.201 182 c CA -0.200 56.165 56.329 0.061 0.000 2.227 182 c CB 0.642 43.180 42.510 0.047 0.000 2.387 182 c HN 0.852 nan 8.230 nan 0.000 0.546 183 A N 1.462 124.327 122.820 0.074 0.000 2.589 183 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 183 A C -0.120 177.484 177.584 0.033 0.000 1.062 183 A CA 0.431 52.445 52.037 -0.038 0.000 0.686 183 A CB 0.911 19.730 19.000 -0.301 0.000 1.282 183 A HN 2.449 nan 8.150 nan 0.000 0.404 184 G N 0.069 108.861 108.800 -0.014 0.000 2.460 184 G HA2 0.507 4.467 3.960 -0.000 0.000 0.207 184 G HA3 0.507 4.467 3.960 -0.000 0.000 0.207 184 G C 0.850 175.727 174.900 -0.040 0.000 1.170 184 G CA 1.483 46.581 45.100 -0.004 0.000 1.151 184 G HN 2.653 nan 8.290 nan 0.000 0.575 185 A N -1.794 120.986 122.820 -0.067 0.000 2.832 185 A HA 0.127 4.446 4.320 -0.000 0.000 0.280 185 A C 1.620 179.185 177.584 -0.031 0.000 1.464 185 A CA 2.761 54.737 52.037 -0.102 0.000 0.804 185 A CB -2.089 16.772 19.000 -0.232 0.000 1.020 185 A HN 2.648 nan 8.150 nan 0.000 0.563 186 S N -2.794 112.898 115.700 -0.014 0.000 2.701 186 S HA 0.510 4.979 4.470 -0.000 0.000 0.242 186 S C 1.696 176.299 174.600 0.005 0.000 1.025 186 S CA 1.091 59.291 58.200 0.000 0.000 1.016 186 S CB 0.496 63.696 63.200 -0.001 0.000 0.977 186 S HN 2.461 nan 8.310 nan 0.000 0.546 187 G N 0.611 109.414 108.800 0.005 0.000 2.184 187 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.206 187 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.206 187 G C 0.021 174.927 174.900 0.009 0.000 0.995 187 G CA 0.079 45.184 45.100 0.008 0.000 0.651 187 G HN 1.648 nan 8.290 nan 0.000 0.511 188 V N -2.677 117.243 119.914 0.010 0.000 3.102 188 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 188 V C -0.302 175.805 176.094 0.021 0.000 1.135 188 V CA -0.163 62.146 62.300 0.015 0.000 1.022 188 V CB 1.977 33.809 31.823 0.015 0.000 1.056 188 V HN 1.363 nan 8.190 nan 0.000 0.436 189 S N 0.954 116.670 115.700 0.027 0.000 2.543 189 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 189 S C -0.327 174.296 174.600 0.038 0.000 1.148 189 S CA -0.301 57.920 58.200 0.035 0.000 0.914 189 S CB 1.936 65.151 63.200 0.026 0.000 1.096 189 S HN 1.232 nan 8.310 nan 0.000 0.471 190 S N 1.877 117.607 115.700 0.051 0.000 2.580 190 S HA 0.535 5.005 4.470 -0.000 0.000 0.266 190 S C 0.002 174.601 174.600 -0.001 0.000 1.354 190 S CA -0.260 57.955 58.200 0.025 0.000 1.008 190 S CB 0.768 63.967 63.200 -0.001 0.000 0.898 190 S HN 0.877 nan 8.310 nan 0.000 0.555 191 c N 1.031 119.628 118.600 -0.005 0.000 3.314 191 c HA 0.537 5.107 4.570 -0.000 0.000 0.344 191 c C -1.167 172.921 174.090 -0.004 0.000 1.461 191 c CA -0.897 55.431 56.329 -0.001 0.000 1.249 191 c CB 0.602 43.117 42.510 0.009 0.000 1.632 191 c HN 0.846 nan 8.230 nan 0.000 0.452 192 M N 2.357 121.958 119.600 0.002 0.000 2.284 192 M HA 0.381 4.861 4.480 -0.000 0.000 0.351 192 M C 1.281 177.580 176.300 -0.001 0.000 1.443 192 M CA 2.184 57.484 55.300 0.000 0.000 1.031 192 M CB -0.129 32.474 32.600 0.005 0.000 1.893 192 M HN 1.177 nan 8.290 nan 0.000 0.456 193 G N 1.618 110.415 108.800 -0.004 0.000 2.213 193 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 193 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 193 G C 0.720 175.618 174.900 -0.003 0.000 0.992 193 G CA 0.093 45.191 45.100 -0.002 0.000 0.632 193 G HN 0.650 nan 8.290 nan 0.000 0.511 194 D N 0.854 121.250 120.400 -0.006 0.000 2.305 194 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 194 D C 1.418 177.714 176.300 -0.007 0.000 0.974 194 D CA 0.712 54.711 54.000 -0.002 0.000 0.871 194 D CB 0.052 40.853 40.800 0.001 0.000 0.947 194 D HN 0.323 nan 8.370 nan 0.000 0.516 195 S N -0.536 115.153 115.700 -0.019 0.000 2.642 195 S HA 0.207 4.677 4.470 -0.000 0.000 0.308 195 S C 1.513 176.110 174.600 -0.004 0.000 1.255 195 S CA 1.021 59.207 58.200 -0.023 0.000 1.057 195 S CB 0.587 63.776 63.200 -0.018 0.000 0.785 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.486 111.287 108.800 0.003 0.000 2.241 196 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G C 0.449 175.370 174.900 0.034 0.000 0.998 196 G CA 0.110 45.223 45.100 0.021 0.000 0.621 196 G HN 1.123 nan 8.290 nan 0.000 0.519 197 G N 0.652 109.472 108.800 0.033 0.000 2.563 197 G HA2 0.669 4.628 3.960 -0.000 0.000 0.283 197 G HA3 0.669 4.628 3.960 -0.000 0.000 0.283 197 G C -2.143 172.795 174.900 0.064 0.000 1.309 197 G CA -0.332 44.790 45.100 0.038 0.000 1.022 197 G HN 0.365 nan 8.290 nan 0.000 0.501 198 P HA 0.311 nan 4.420 nan 0.000 0.286 198 P C -1.136 176.193 177.300 0.049 0.000 1.261 198 P CA -0.517 62.611 63.100 0.047 0.000 0.821 198 P CB 1.979 33.682 31.700 0.005 0.000 1.013 199 L N 4.796 126.039 121.223 0.034 0.000 2.295 199 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 199 L C -0.633 176.228 176.870 -0.015 0.000 1.018 199 L CA -0.737 54.061 54.840 -0.070 0.000 0.841 199 L CB 0.885 42.770 42.059 -0.290 0.000 1.218 199 L HN 0.195 nan 8.230 nan 0.000 0.424 200 V N 1.561 121.495 119.914 0.033 0.000 2.715 200 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 200 V C -0.334 175.940 176.094 0.300 0.000 1.054 200 V CA -0.691 61.709 62.300 0.167 0.000 0.928 200 V CB 1.281 33.227 31.823 0.206 0.000 1.007 200 V HN 0.796 nan 8.190 nan 0.000 0.437 201 C N 3.336 122.790 119.300 0.257 0.000 2.455 201 C HA 0.592 5.051 4.460 -0.000 0.000 0.320 201 C C 0.054 175.011 174.990 -0.055 0.000 1.226 201 C CA -0.829 58.268 59.018 0.132 0.000 1.569 201 C CB 1.188 28.942 27.740 0.023 0.000 2.200 201 C HN 1.040 nan 8.230 nan 0.000 0.491 202 K N 2.773 122.913 120.400 -0.433 0.000 2.285 202 K HA 0.320 4.640 4.320 -0.000 0.000 0.286 202 K C -0.463 175.897 176.600 -0.399 0.000 1.072 202 K CA 0.070 55.880 56.287 -0.795 0.000 0.913 202 K CB 0.271 31.925 32.500 -1.411 0.000 1.067 202 K HN 0.556 nan 8.250 nan 0.000 0.479 203 K N 3.259 123.484 120.400 -0.291 0.000 2.482 203 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 203 K C -0.799 175.713 176.600 -0.147 0.000 0.936 203 K CA -0.604 55.578 56.287 -0.175 0.000 0.791 203 K CB 1.555 33.990 32.500 -0.107 0.000 1.213 203 K HN 0.710 nan 8.250 nan 0.000 0.428 204 N N 1.479 120.107 118.700 -0.120 0.000 2.721 204 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 204 N C 0.634 176.080 175.510 -0.107 0.000 1.072 204 N CA 1.550 54.545 53.050 -0.092 0.000 0.710 204 N CB -1.018 37.431 38.487 -0.063 0.000 0.993 204 N HN 1.079 nan 8.380 nan 0.000 0.547 205 G N -2.608 106.097 108.800 -0.158 0.000 2.179 205 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.260 205 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.260 205 G C 0.124 174.906 174.900 -0.196 0.000 0.977 205 G CA 0.823 45.824 45.100 -0.165 0.000 0.641 205 G HN 1.215 nan 8.290 nan 0.000 0.533 206 A N -0.957 121.738 122.820 -0.208 0.000 2.380 206 A HA 0.740 5.060 4.320 -0.000 0.000 0.315 206 A C -0.604 176.847 177.584 -0.220 0.000 1.101 206 A CA -0.733 51.218 52.037 -0.144 0.000 0.771 206 A CB 0.931 19.915 19.000 -0.027 0.000 1.287 206 A HN 0.649 nan 8.150 nan 0.000 0.436 207 W N 0.868 122.164 121.300 -0.007 0.000 2.316 207 W HA 0.533 5.193 4.660 -0.000 0.000 0.311 207 W C 0.070 176.584 176.519 -0.007 0.000 1.217 207 W CA 0.324 57.663 57.345 -0.009 0.000 1.199 207 W CB 1.590 31.045 29.460 -0.009 0.000 1.202 207 W HN 0.549 nan 8.180 nan 0.000 0.528 208 T N 4.109 118.781 114.554 0.197 0.000 2.841 208 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 208 T C -0.957 173.815 174.700 0.120 0.000 1.000 208 T CA -0.796 61.374 62.100 0.117 0.000 0.977 208 T CB 1.172 70.071 68.868 0.052 0.000 0.979 208 T HN 0.176 nan 8.240 nan 0.000 0.446 209 L N 4.947 126.226 121.223 0.092 0.000 2.433 209 L HA 0.250 4.590 4.340 -0.000 0.000 0.284 209 L C 0.780 177.685 176.870 0.059 0.000 1.120 209 L CA 0.528 55.413 54.840 0.075 0.000 0.879 209 L CB 0.015 42.115 42.059 0.068 0.000 1.232 209 L HN 0.590 nan 8.230 nan 0.000 0.454 210 V N 4.131 124.072 119.914 0.044 0.000 3.125 210 V HA 0.402 4.522 4.120 -0.000 0.000 0.249 210 V C 1.067 177.175 176.094 0.023 0.000 1.113 210 V CA 0.808 63.123 62.300 0.025 0.000 1.106 210 V CB 0.052 31.876 31.823 0.001 0.000 0.768 210 V HN 0.827 nan 8.190 nan 0.000 0.468 211 G N -0.606 108.207 108.800 0.022 0.000 2.642 211 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 211 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 211 G C -1.579 173.403 174.900 0.137 0.000 1.341 211 G CA -0.567 44.578 45.100 0.076 0.000 0.916 211 G HN 0.050 nan 8.290 nan 0.000 0.474 212 I N 0.778 121.461 120.570 0.188 0.000 2.436 212 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 212 I C 0.036 176.244 176.117 0.152 0.000 1.010 212 I CA -1.036 60.357 61.300 0.155 0.000 1.098 212 I CB 2.331 40.388 38.000 0.095 0.000 1.266 212 I HN 0.130 nan 8.210 nan 0.000 0.434 213 V N 5.201 125.187 119.914 0.120 0.000 2.509 213 V HA -0.050 4.070 4.120 -0.000 0.000 0.297 213 V C 0.871 176.856 176.094 -0.182 0.000 1.014 213 V CA 0.854 63.077 62.300 -0.128 0.000 1.127 213 V CB 0.712 32.500 31.823 -0.057 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.086 120.578 115.700 -0.347 0.000 3.249 214 S HA 0.343 4.813 4.470 -0.000 0.000 0.237 214 S C -0.128 174.457 174.600 -0.026 0.000 1.007 214 S CA 0.014 58.138 58.200 -0.127 0.000 0.811 214 S CB 0.595 63.756 63.200 -0.066 0.000 0.832 214 S HN 0.882 nan 8.310 nan 0.000 0.573 215 W N -0.266 120.833 121.300 -0.335 0.000 2.989 215 W HA 0.613 5.273 4.660 -0.000 0.000 0.344 215 W C -0.382 175.920 176.519 -0.361 0.000 1.233 215 W CA -0.502 56.659 57.345 -0.307 0.000 1.187 215 W CB 0.249 29.531 29.460 -0.297 0.000 1.443 215 W HN 0.517 nan 8.180 nan 0.000 0.573 216 G N 0.287 109.064 108.800 -0.039 0.000 2.500 216 G HA2 0.366 4.326 3.960 -0.000 0.000 0.299 216 G HA3 0.366 4.326 3.960 -0.000 0.000 0.299 216 G C -1.112 173.905 174.900 0.195 0.000 1.242 216 G CA -0.214 44.804 45.100 -0.137 0.000 0.859 216 G HN 0.870 nan 8.290 nan 0.000 0.481 217 S N -0.120 115.803 115.700 0.371 0.000 2.563 217 S HA 0.244 4.714 4.470 -0.000 0.000 0.294 217 S C 1.899 176.623 174.600 0.208 0.000 1.279 217 S CA 0.866 59.295 58.200 0.382 0.000 1.069 217 S CB 0.611 63.968 63.200 0.262 0.000 0.828 217 S HN 1.775 nan 8.310 nan 0.000 0.497 218 S N 2.822 118.640 115.700 0.197 0.000 2.474 218 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 218 S C 1.341 175.992 174.600 0.085 0.000 0.997 218 S CA 1.045 59.316 58.200 0.118 0.000 0.949 218 S CB -0.738 62.525 63.200 0.106 0.000 0.766 218 S HN 0.996 nan 8.310 nan 0.000 0.517 219 T N -2.973 111.634 114.554 0.089 0.000 3.129 219 T HA 0.305 4.654 4.350 -0.000 0.000 0.267 219 T C 0.563 175.296 174.700 0.055 0.000 1.018 219 T CA 0.123 62.260 62.100 0.061 0.000 0.903 219 T CB -1.259 67.641 68.868 0.054 0.000 1.067 219 T HN 0.475 nan 8.240 nan 0.000 0.549 220 c N 1.856 120.495 118.600 0.065 0.000 4.235 220 c HA -0.152 4.418 4.570 -0.000 0.000 0.301 220 c C 1.037 175.154 174.090 0.044 0.000 1.409 220 c CA 0.273 56.633 56.329 0.050 0.000 2.024 220 c CB -3.398 39.132 42.510 0.032 0.000 1.286 220 c HN 0.907 nan 8.230 nan 0.000 0.746 221 S N 0.969 116.701 115.700 0.054 0.000 2.544 221 S HA 0.267 4.737 4.470 -0.000 0.000 0.290 221 S C 1.480 176.092 174.600 0.020 0.000 1.276 221 S CA 0.716 58.937 58.200 0.035 0.000 1.075 221 S CB 0.702 63.923 63.200 0.034 0.000 0.849 221 S HN 0.997 nan 8.310 nan 0.000 0.494 222 T N 1.361 115.923 114.554 0.014 0.000 3.160 222 T HA 0.035 4.384 4.350 -0.000 0.000 0.257 222 T C 1.149 175.845 174.700 -0.006 0.000 1.147 222 T CA 0.576 62.680 62.100 0.006 0.000 1.064 222 T CB -0.351 68.523 68.868 0.010 0.000 0.949 222 T HN 0.639 nan 8.240 nan 0.000 0.526 223 S N -0.360 115.335 115.700 -0.008 0.000 2.593 223 S HA 0.275 4.745 4.470 -0.000 0.000 0.236 223 S C 0.289 174.848 174.600 -0.068 0.000 0.991 223 S CA -0.683 57.514 58.200 -0.007 0.000 0.963 223 S CB 0.111 63.331 63.200 0.034 0.000 0.865 223 S HN 0.363 nan 8.310 nan 0.000 0.488 224 T N 4.909 119.382 114.554 -0.134 0.000 2.855 224 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 224 T C -3.047 171.479 174.700 -0.291 0.000 1.007 224 T CA -1.682 60.226 62.100 -0.320 0.000 1.009 224 T CB 1.730 70.514 68.868 -0.139 0.000 0.983 224 T HN 0.055 nan 8.240 nan 0.000 0.455 225 P HA 0.324 nan 4.420 nan 0.000 0.275 225 P C 0.154 177.486 177.300 0.055 0.000 1.227 225 P CA -0.278 62.724 63.100 -0.162 0.000 0.781 225 P CB 0.474 32.058 31.700 -0.192 0.000 0.906 226 G N 1.329 110.149 108.800 0.033 0.000 2.507 226 G HA2 0.483 4.443 3.960 -0.000 0.000 0.271 226 G HA3 0.483 4.443 3.960 -0.000 0.000 0.271 226 G C -0.873 173.874 174.900 -0.255 0.000 1.189 226 G CA -0.451 44.582 45.100 -0.112 0.000 0.859 226 G HN 0.351 nan 8.290 nan 0.000 0.542 227 V N 0.895 120.339 119.914 -0.783 0.000 2.495 227 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 227 V C -1.136 174.472 176.094 -0.810 0.000 1.031 227 V CA -0.727 61.059 62.300 -0.857 0.000 0.871 227 V CB 1.017 31.744 31.823 -1.827 0.000 0.988 227 V HN 0.623 nan 8.190 nan 0.000 0.432 228 Y N 1.546 121.672 120.300 -0.290 0.000 2.446 228 Y HA 0.719 5.269 4.550 -0.001 0.000 0.345 228 Y C 0.536 176.387 175.900 -0.082 0.000 0.984 228 Y CA -0.835 57.178 58.100 -0.146 0.000 1.058 228 Y CB 1.881 40.283 38.460 -0.097 0.000 1.220 228 Y HN 0.761 nan 8.280 nan 0.000 0.455 229 A N 3.226 126.098 122.820 0.086 0.000 2.488 229 A HA 0.238 4.558 4.320 -0.000 0.000 0.249 229 A C 0.320 177.954 177.584 0.085 0.000 1.083 229 A CA -0.425 51.656 52.037 0.072 0.000 0.768 229 A CB -0.012 19.021 19.000 0.055 0.000 1.017 229 A HN 0.813 nan 8.150 nan 0.000 0.496 230 R N 3.513 124.053 120.500 0.065 0.000 2.248 230 R HA 0.273 4.613 4.340 -0.000 0.000 0.337 230 R C 0.335 176.671 176.300 0.059 0.000 1.085 230 R CA -0.336 55.798 56.100 0.058 0.000 0.934 230 R CB 0.250 30.579 30.300 0.048 0.000 1.034 230 R HN 0.548 nan 8.270 nan 0.000 0.465 231 V N 3.341 123.293 119.914 0.064 0.000 2.490 231 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 231 V C 2.321 178.457 176.094 0.071 0.000 1.061 231 V CA 2.305 64.650 62.300 0.076 0.000 1.064 231 V CB -0.577 31.291 31.823 0.075 0.000 0.670 231 V HN 0.932 nan 8.190 nan 0.000 0.461 232 T N -0.823 113.764 114.554 0.054 0.000 2.849 232 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 232 T C 1.755 176.488 174.700 0.056 0.000 1.066 232 T CA 1.446 63.576 62.100 0.050 0.000 1.130 232 T CB -0.409 68.480 68.868 0.036 0.000 0.864 232 T HN 0.499 nan 8.240 nan 0.000 0.481 233 A N 0.527 123.381 122.820 0.055 0.000 2.169 233 A HA 0.492 4.811 4.320 -0.000 0.000 0.212 233 A C 2.052 179.678 177.584 0.069 0.000 1.153 233 A CA 0.344 52.413 52.037 0.053 0.000 0.756 233 A CB -0.371 18.653 19.000 0.040 0.000 0.813 233 A HN 0.573 nan 8.150 nan 0.000 0.471 234 L N -1.819 119.462 121.223 0.096 0.000 2.817 234 L HA 0.161 4.500 4.340 -0.000 0.000 0.248 234 L C 1.899 178.912 176.870 0.239 0.000 1.133 234 L CA 0.095 55.027 54.840 0.155 0.000 0.935 234 L CB 0.555 42.691 42.059 0.128 0.000 1.266 234 L HN 0.181 nan 8.230 nan 0.000 0.535 235 V N 0.625 120.632 119.914 0.156 0.000 2.667 235 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 235 V C 2.052 178.213 176.094 0.113 0.000 1.065 235 V CA 1.657 64.035 62.300 0.130 0.000 1.083 235 V CB -0.172 31.699 31.823 0.080 0.000 0.692 235 V HN 0.483 nan 8.190 nan 0.000 0.468 236 N N -0.366 118.406 118.700 0.120 0.000 2.166 236 N HA -0.216 4.523 4.740 -0.000 0.000 0.186 236 N C 1.365 176.952 175.510 0.128 0.000 1.019 236 N CA 1.931 55.040 53.050 0.097 0.000 0.856 236 N CB -0.552 37.989 38.487 0.090 0.000 0.993 236 N HN 0.825 nan 8.380 nan 0.000 0.426 237 W N 1.830 123.137 121.300 0.011 0.000 2.381 237 W HA -0.090 4.570 4.660 0.000 0.000 0.301 237 W C 1.833 178.359 176.519 0.010 0.000 1.205 237 W CA 0.833 58.184 57.345 0.010 0.000 1.285 237 W CB -0.380 29.087 29.460 0.011 0.000 1.133 237 W HN -0.229 nan 8.180 nan 0.000 0.521 238 V N 1.409 121.285 119.914 -0.064 0.000 2.287 238 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 238 V C 2.615 178.526 176.094 -0.306 0.000 1.053 238 V CA 2.229 64.318 62.300 -0.353 0.000 1.027 238 V CB -1.078 30.714 31.823 -0.050 0.000 0.646 238 V HN 0.232 nan 8.190 nan 0.000 0.447 239 Q N -0.494 119.220 119.800 -0.144 0.000 2.084 239 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 239 Q C 2.358 178.272 176.000 -0.142 0.000 0.978 239 Q CA 1.448 57.185 55.803 -0.110 0.000 0.844 239 Q CB -0.417 28.293 28.738 -0.045 0.000 0.898 239 Q HN 0.640 nan 8.270 nan 0.000 0.426 240 Q N -0.271 119.431 119.800 -0.162 0.000 2.084 240 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 240 Q C 2.078 177.943 176.000 -0.225 0.000 0.978 240 Q CA 1.556 57.270 55.803 -0.149 0.000 0.844 240 Q CB -0.392 28.289 28.738 -0.094 0.000 0.898 240 Q HN 0.408 nan 8.270 nan 0.000 0.426 241 T N 1.569 115.870 114.554 -0.423 0.000 2.777 241 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 241 T C 1.942 176.484 174.700 -0.263 0.000 1.040 241 T CA 0.712 62.556 62.100 -0.426 0.000 1.141 241 T CB -0.149 68.235 68.868 -0.807 0.000 0.868 241 T HN 0.028 nan 8.240 nan 0.000 0.444 242 L N 1.195 122.271 121.223 -0.244 0.000 2.093 242 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 242 L C 2.776 179.582 176.870 -0.107 0.000 1.085 242 L CA 1.371 56.120 54.840 -0.151 0.000 0.755 242 L CB -1.085 40.898 42.059 -0.126 0.000 0.904 242 L HN 0.234 nan 8.230 nan 0.000 0.435 243 A N -0.832 121.925 122.820 -0.105 0.000 1.933 243 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 243 A C 2.264 179.812 177.584 -0.060 0.000 1.175 243 A CA 1.721 53.715 52.037 -0.071 0.000 0.628 243 A CB -0.702 18.260 19.000 -0.062 0.000 0.814 243 A HN 0.369 nan 8.150 nan 0.000 0.444 244 A N -1.334 121.443 122.820 -0.072 0.000 2.275 244 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 244 A C 0.673 178.229 177.584 -0.047 0.000 1.201 244 A CA -0.131 51.875 52.037 -0.052 0.000 0.843 244 A CB -0.050 18.920 19.000 -0.050 0.000 0.873 244 A HN 0.522 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.665 118.700 -0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 245 N CB 0.000 38.454 38.487 -0.054 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667