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 3b4d_1_A DATA FIRST_RESID 169 DATA SEQUENCE ADARSIYVGN VDYGATAEEL EAHFHGCGSV NRVTILCDKF SGHPKGFAYI DATA SEQUENCE EFSDKESVRT SLALDESLFR GRQIKVIPKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 169 A C 0.000 177.565 177.584 -0.032 0.000 1.274 169 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 169 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 170 D N 1.379 121.750 120.400 -0.049 0.000 2.178 170 D HA 0.124 4.764 4.640 0.000 0.000 0.202 170 D C 1.919 178.204 176.300 -0.024 0.000 0.974 170 D CA 1.516 55.477 54.000 -0.065 0.000 0.841 170 D CB -0.213 40.538 40.800 -0.082 0.000 0.953 170 D HN 0.563 nan 8.370 nan 0.000 0.478 171 A N 0.254 123.069 122.820 -0.009 0.000 2.119 171 A HA -0.064 4.257 4.320 0.000 0.000 0.217 171 A C 1.819 179.423 177.584 0.033 0.000 1.153 171 A CA 0.730 52.772 52.037 0.009 0.000 0.692 171 A CB -0.142 18.861 19.000 0.004 0.000 0.799 171 A HN 0.091 nan 8.150 nan 0.000 0.458 172 R N -0.362 120.163 120.500 0.042 0.000 2.427 172 R HA 0.261 4.601 4.340 0.000 0.000 0.262 172 R C -0.495 175.892 176.300 0.144 0.000 0.943 172 R CA 0.012 56.170 56.100 0.095 0.000 1.081 172 R CB 0.408 30.759 30.300 0.085 0.000 1.166 172 R HN 0.291 nan 8.270 nan 0.000 0.534 173 S N 1.069 116.819 115.700 0.083 0.000 2.532 173 S HA 0.558 5.028 4.470 0.000 0.000 0.301 173 S C -0.186 174.474 174.600 0.101 0.000 1.083 173 S CA -0.820 57.411 58.200 0.051 0.000 1.025 173 S CB 1.826 65.009 63.200 -0.028 0.000 1.056 173 S HN 0.235 nan 8.310 nan 0.000 0.494 174 I N 0.077 120.697 120.570 0.084 0.000 2.693 174 I HA 0.626 4.796 4.170 0.000 0.000 0.303 174 I C -1.032 175.219 176.117 0.224 0.000 1.025 174 I CA -1.147 60.229 61.300 0.126 0.000 1.086 174 I CB 1.267 39.303 38.000 0.061 0.000 1.268 174 I HN 0.665 nan 8.210 nan 0.000 0.440 175 Y N 4.843 125.236 120.300 0.155 0.000 2.308 175 Y HA 0.635 5.185 4.550 0.000 0.000 0.329 175 Y C -1.037 174.877 175.900 0.022 0.000 1.111 175 Y CA -0.449 57.736 58.100 0.143 0.000 1.179 175 Y CB 1.441 39.984 38.460 0.138 0.000 1.201 175 Y HN 0.426 nan 8.280 nan 0.000 0.483 176 V N 6.976 126.534 119.914 -0.593 0.000 2.376 176 V HA 0.501 4.621 4.120 0.000 0.000 0.287 176 V C 0.426 176.124 176.094 -0.659 0.000 1.015 176 V CA -0.490 61.556 62.300 -0.424 0.000 0.834 176 V CB 0.937 32.610 31.823 -0.250 0.000 1.001 176 V HN 1.043 nan 8.190 nan 0.000 0.428 177 G N 2.479 111.018 108.800 -0.435 0.000 2.451 177 G HA2 0.480 4.440 3.960 0.000 0.000 0.303 177 G HA3 0.480 4.440 3.960 0.000 0.000 0.303 177 G C 0.239 175.116 174.900 -0.038 0.000 1.166 177 G CA -0.324 44.655 45.100 -0.201 0.000 0.884 177 G HN 0.842 nan 8.290 nan 0.000 0.514 178 N N -1.212 117.498 118.700 0.016 0.000 2.806 178 N HA -0.187 4.553 4.740 0.000 0.000 0.248 178 N C -0.627 174.893 175.510 0.017 0.000 1.081 178 N CA 0.621 53.686 53.050 0.025 0.000 0.680 178 N CB -1.137 37.371 38.487 0.035 0.000 0.941 178 N HN 0.379 nan 8.380 nan 0.000 0.554 179 V N 1.454 121.367 119.914 -0.002 0.000 2.435 179 V HA 0.404 4.525 4.120 0.000 0.000 0.290 179 V C 0.574 176.634 176.094 -0.055 0.000 1.030 179 V CA -0.689 61.616 62.300 0.009 0.000 0.881 179 V CB 1.734 33.540 31.823 -0.028 0.000 0.983 179 V HN 0.382 nan 8.190 nan 0.000 0.445 180 D N 3.653 123.989 120.400 -0.107 0.000 2.437 180 D HA 0.126 4.766 4.640 0.000 0.000 0.259 180 D C 0.468 176.633 176.300 -0.225 0.000 1.118 180 D CA -0.470 53.354 54.000 -0.293 0.000 1.017 180 D CB 1.470 41.985 40.800 -0.474 0.000 1.120 180 D HN 0.535 nan 8.370 nan 0.000 0.541 181 Y N -2.103 118.192 120.300 -0.009 0.000 2.578 181 Y HA 0.319 4.869 4.550 0.000 0.000 0.297 181 Y C 1.847 177.770 175.900 0.037 0.000 1.176 181 Y CA -0.034 58.083 58.100 0.028 0.000 1.315 181 Y CB -0.521 37.967 38.460 0.046 0.000 1.031 181 Y HN 0.416 nan 8.280 nan 0.000 0.524 182 G N -0.009 108.820 108.800 0.048 0.000 3.088 182 G HA2 0.382 4.342 3.960 0.000 0.000 0.217 182 G HA3 0.382 4.342 3.960 0.000 0.000 0.217 182 G C 0.487 175.395 174.900 0.013 0.000 1.159 182 G CA 0.089 45.233 45.100 0.072 0.000 0.760 182 G HN 0.565 nan 8.290 nan 0.000 0.550 183 A N 0.864 123.689 122.820 0.008 0.000 2.425 183 A HA 0.602 4.922 4.320 0.000 0.000 0.249 183 A C 0.773 178.408 177.584 0.086 0.000 1.084 183 A CA 0.438 52.512 52.037 0.062 0.000 0.781 183 A CB 0.242 19.337 19.000 0.160 0.000 1.019 183 A HN 0.504 nan 8.150 nan 0.000 0.490 184 T N -1.564 113.056 114.554 0.109 0.000 2.950 184 T HA 0.619 4.969 4.350 0.000 0.000 0.288 184 T C 1.014 175.777 174.700 0.106 0.000 1.035 184 T CA -0.078 62.075 62.100 0.089 0.000 1.028 184 T CB 1.585 70.493 68.868 0.068 0.000 1.109 184 T HN 1.190 nan 8.240 nan 0.000 0.514 185 A N 0.378 123.237 122.820 0.065 0.000 1.969 185 A HA -0.036 4.284 4.320 0.000 0.000 0.218 185 A C 2.205 179.833 177.584 0.073 0.000 1.169 185 A CA 1.442 53.510 52.037 0.051 0.000 0.635 185 A CB -0.935 18.080 19.000 0.024 0.000 0.810 185 A HN 0.954 nan 8.150 nan 0.000 0.445 186 E N 0.505 120.751 120.200 0.075 0.000 2.077 186 E HA -0.218 4.132 4.350 0.000 0.000 0.193 186 E C 1.806 178.479 176.600 0.121 0.000 0.989 186 E CA 1.613 58.060 56.400 0.079 0.000 0.800 186 E CB -0.240 29.493 29.700 0.056 0.000 0.746 186 E HN 0.752 nan 8.360 nan 0.000 0.452 187 E N 0.352 120.650 120.200 0.164 0.000 2.077 187 E HA -0.164 4.186 4.350 0.000 0.000 0.193 187 E C 2.448 179.273 176.600 0.376 0.000 0.989 187 E CA 1.031 57.600 56.400 0.281 0.000 0.800 187 E CB -0.099 29.790 29.700 0.316 0.000 0.746 187 E HN 0.254 nan 8.360 nan 0.000 0.452 188 L N 1.075 122.446 121.223 0.246 0.000 2.017 188 L HA -0.201 4.140 4.340 0.000 0.000 0.208 188 L C 2.768 179.748 176.870 0.184 0.000 1.073 188 L CA 1.065 55.925 54.840 0.033 0.000 0.745 188 L CB -0.351 41.687 42.059 -0.034 0.000 0.894 188 L HN 0.152 nan 8.230 nan 0.000 0.432 189 E N 0.584 120.879 120.200 0.158 0.000 2.085 189 E HA -0.265 4.086 4.350 0.000 0.000 0.194 189 E C 2.126 178.871 176.600 0.242 0.000 0.994 189 E CA 1.621 58.134 56.400 0.188 0.000 0.801 189 E CB 0.021 29.801 29.700 0.133 0.000 0.743 189 E HN 0.447 nan 8.360 nan 0.000 0.453 190 A N 0.008 122.941 122.820 0.188 0.000 1.933 190 A HA -0.214 4.106 4.320 0.000 0.000 0.218 190 A C 2.054 179.734 177.584 0.162 0.000 1.175 190 A CA 1.927 54.053 52.037 0.148 0.000 0.628 190 A CB -0.873 18.192 19.000 0.109 0.000 0.814 190 A HN 0.438 nan 8.150 nan 0.000 0.444 191 H N -2.063 117.039 119.070 0.052 0.000 2.389 191 H HA -0.042 4.514 4.556 0.000 0.000 0.299 191 H C 0.981 176.119 175.328 -0.317 0.000 1.081 191 H CA 1.909 57.861 56.048 -0.159 0.000 1.345 191 H CB -0.129 29.408 29.762 -0.375 0.000 1.393 191 H HN 0.486 nan 8.280 nan 0.000 0.520 192 F N -1.745 118.286 119.950 0.134 0.000 2.695 192 F HA 0.122 4.649 4.527 0.000 0.000 0.303 192 F C 1.984 177.908 175.800 0.207 0.000 1.091 192 F CA 0.219 58.319 58.000 0.168 0.000 1.300 192 F CB -0.072 39.060 39.000 0.220 0.000 1.071 192 F HN 0.270 nan 8.300 nan 0.000 0.578 193 H N 0.295 119.483 119.070 0.197 0.000 2.387 193 H HA -0.118 4.438 4.556 0.001 0.000 0.299 193 H C 2.461 177.859 175.328 0.118 0.000 1.099 193 H CA 1.860 58.002 56.048 0.157 0.000 1.315 193 H CB -0.340 29.478 29.762 0.093 0.000 1.380 193 H HN 0.231 nan 8.280 nan 0.000 0.513 194 G N -1.188 107.666 108.800 0.091 0.000 2.559 194 G HA2 -0.198 3.763 3.960 0.000 0.000 0.216 194 G HA3 -0.198 3.763 3.960 0.000 0.000 0.216 194 G C 1.554 176.437 174.900 -0.028 0.000 1.126 194 G CA 0.779 45.883 45.100 0.006 0.000 0.778 194 G HN 0.545 nan 8.290 nan 0.000 0.543 195 C N -0.291 119.021 119.300 0.020 0.000 2.495 195 C HA 0.560 5.020 4.460 0.000 0.000 0.275 195 C C 1.524 176.403 174.990 -0.186 0.000 1.392 195 C CA 0.191 59.166 59.018 -0.070 0.000 1.766 195 C CB -1.094 26.626 27.740 -0.033 0.000 1.933 195 C HN 0.745 nan 8.230 nan 0.000 0.519 196 G N -0.403 108.346 108.800 -0.085 0.000 2.353 196 G HA2 0.272 4.233 3.960 0.000 0.000 0.308 196 G HA3 0.272 4.233 3.960 0.000 0.000 0.308 196 G C -0.823 174.126 174.900 0.082 0.000 1.418 196 G CA -0.119 44.939 45.100 -0.069 0.000 0.966 196 G HN 0.108 nan 8.290 nan 0.000 0.638 197 S N -1.041 114.697 115.700 0.062 0.000 2.544 197 S HA 0.397 4.867 4.470 0.000 0.000 0.290 197 S C 0.579 175.308 174.600 0.215 0.000 1.276 197 S CA -0.166 58.092 58.200 0.096 0.000 1.075 197 S CB 0.198 63.433 63.200 0.059 0.000 0.849 197 S HN 1.250 nan 8.310 nan 0.000 0.494 198 V N 6.893 126.896 119.914 0.148 0.000 2.439 198 V HA 0.293 4.413 4.120 0.000 0.000 0.282 198 V C 1.322 177.422 176.094 0.011 0.000 1.039 198 V CA -0.649 61.671 62.300 0.034 0.000 0.913 198 V CB 1.587 33.393 31.823 -0.029 0.000 0.983 198 V HN 0.940 nan 8.190 nan 0.000 0.460 199 N N 2.898 121.580 118.700 -0.029 0.000 2.349 199 N HA 0.121 4.861 4.740 0.000 0.000 0.180 199 N C 0.690 176.181 175.510 -0.031 0.000 1.024 199 N CA 0.461 53.502 53.050 -0.015 0.000 0.869 199 N CB 0.590 39.071 38.487 -0.009 0.000 1.022 199 N HN 0.626 nan 8.380 nan 0.000 0.433 200 R N 0.398 120.857 120.500 -0.068 0.000 2.626 200 R HA 0.404 4.745 4.340 0.000 0.000 0.274 200 R C -1.878 174.369 176.300 -0.088 0.000 1.031 200 R CA -0.405 55.661 56.100 -0.055 0.000 0.898 200 R CB 1.789 32.068 30.300 -0.035 0.000 1.222 200 R HN -0.254 nan 8.270 nan 0.000 0.455 201 V N 2.825 122.703 119.914 -0.060 0.000 2.448 201 V HA 0.450 4.570 4.120 0.000 0.000 0.295 201 V C -0.536 175.538 176.094 -0.032 0.000 1.025 201 V CA -0.537 61.721 62.300 -0.069 0.000 0.859 201 V CB 2.055 33.842 31.823 -0.060 0.000 0.988 201 V HN 0.823 nan 8.190 nan 0.000 0.431 202 T N 6.425 120.969 114.554 -0.016 0.000 2.770 202 T HA 0.659 5.009 4.350 0.000 0.000 0.283 202 T C -0.325 174.319 174.700 -0.094 0.000 0.988 202 T CA -0.137 61.962 62.100 -0.003 0.000 0.957 202 T CB 0.931 69.867 68.868 0.113 0.000 0.930 202 T HN 0.371 nan 8.240 nan 0.000 0.443 203 I N 3.930 124.432 120.570 -0.112 0.000 2.354 203 I HA 0.432 4.603 4.170 0.000 0.000 0.292 203 I C -0.987 174.985 176.117 -0.243 0.000 0.989 203 I CA -0.925 60.264 61.300 -0.184 0.000 1.188 203 I CB 1.409 39.355 38.000 -0.090 0.000 1.342 203 I HN 0.345 nan 8.210 nan 0.000 0.457 204 L N 6.792 127.727 121.223 -0.481 0.000 2.343 204 L HA 0.497 4.838 4.340 0.000 0.000 0.278 204 L C -0.993 175.618 176.870 -0.433 0.000 0.996 204 L CA -0.084 54.441 54.840 -0.526 0.000 0.831 204 L CB 1.508 43.004 42.059 -0.938 0.000 1.232 204 L HN 0.566 nan 8.230 nan 0.000 0.413 205 C N 1.180 120.399 119.300 -0.135 0.000 2.455 205 C HA 0.458 4.918 4.460 0.000 0.000 0.320 205 C C 0.741 175.677 174.990 -0.090 0.000 1.226 205 C CA -0.645 58.325 59.018 -0.079 0.000 1.569 205 C CB 1.641 29.411 27.740 0.050 0.000 2.200 205 C HN 0.784 nan 8.230 nan 0.000 0.491 206 D N 0.488 120.758 120.400 -0.218 0.000 2.407 206 D HA 0.103 4.743 4.640 0.000 0.000 0.208 206 D C 0.360 176.313 176.300 -0.578 0.000 1.083 206 D CA 0.599 54.461 54.000 -0.230 0.000 0.844 206 D CB 0.494 41.272 40.800 -0.036 0.000 0.967 206 D HN 0.441 nan 8.370 nan 0.000 0.506 207 K N 0.227 120.153 120.400 -0.790 0.000 2.422 207 K HA 0.344 4.664 4.320 0.000 0.000 0.251 207 K C -0.417 175.581 176.600 -1.002 0.000 0.933 207 K CA -0.635 55.189 56.287 -0.771 0.000 0.798 207 K CB 1.801 34.192 32.500 -0.182 0.000 1.238 207 K HN -0.182 nan 8.250 nan 0.000 0.428 208 F N -0.606 119.290 119.950 -0.089 0.000 2.746 208 F HA 0.146 4.673 4.527 0.000 0.000 0.320 208 F C 0.673 175.912 175.800 -0.935 0.000 1.097 208 F CA -0.442 57.346 58.000 -0.353 0.000 1.195 208 F CB 0.679 39.573 39.000 -0.177 0.000 1.056 208 F HN 0.410 nan 8.300 nan 0.000 0.562 209 S N -1.554 113.699 115.700 -0.745 0.000 2.611 209 S HA 0.741 5.211 4.470 0.000 0.000 0.268 209 S C 0.024 174.507 174.600 -0.195 0.000 1.156 209 S CA -0.547 57.258 58.200 -0.658 0.000 0.817 209 S CB 1.363 64.390 63.200 -0.288 0.000 1.122 209 S HN 0.916 nan 8.310 nan 0.000 0.466 210 G N 1.054 109.827 108.800 -0.044 0.000 2.552 210 G HA2 -0.168 3.792 3.960 0.000 0.000 0.265 210 G HA3 -0.168 3.792 3.960 0.000 0.000 0.265 210 G C -0.538 174.418 174.900 0.094 0.000 1.234 210 G CA 0.054 45.145 45.100 -0.015 0.000 0.944 210 G HN 1.213 nan 8.290 nan 0.000 0.568 211 H N 2.706 121.847 119.070 0.119 0.000 2.929 211 H HA 0.291 4.847 4.556 0.000 0.000 0.317 211 H C -1.449 173.954 175.328 0.125 0.000 1.031 211 H CA 0.150 56.253 56.048 0.091 0.000 1.466 211 H CB 0.728 30.514 29.762 0.041 0.000 1.482 211 H HN 0.413 nan 8.280 nan 0.000 0.561 212 P HA 0.206 nan 4.420 nan 0.000 0.276 212 P C -0.468 176.859 177.300 0.046 0.000 1.252 212 P CA -0.518 62.625 63.100 0.071 0.000 0.802 212 P CB 1.498 33.045 31.700 -0.255 0.000 1.035 213 K N 0.595 121.002 120.400 0.012 0.000 2.729 213 K HA 0.583 4.903 4.320 0.000 0.000 0.269 213 K C -1.101 175.506 176.600 0.012 0.000 1.065 213 K CA -0.352 55.945 56.287 0.018 0.000 1.000 213 K CB 0.602 33.108 32.500 0.009 0.000 1.283 213 K HN 0.865 nan 8.250 nan 0.000 0.491 214 G N 2.413 111.249 108.800 0.060 0.000 2.441 214 G HA2 0.625 4.585 3.960 0.000 0.000 0.294 214 G HA3 0.625 4.585 3.960 0.000 0.000 0.294 214 G C -1.766 173.203 174.900 0.114 0.000 1.393 214 G CA -0.770 44.351 45.100 0.035 0.000 0.796 214 G HN 0.453 nan 8.290 nan 0.000 0.494 215 F N -2.300 117.547 119.950 -0.172 0.000 2.831 215 F HA 0.941 5.468 4.527 -0.000 0.000 0.318 215 F C -0.345 175.218 175.800 -0.395 0.000 1.174 215 F CA -1.074 56.713 58.000 -0.354 0.000 0.918 215 F CB 1.233 39.943 39.000 -0.483 0.000 1.364 215 F HN 1.301 nan 8.300 nan 0.000 0.475 216 A N 0.131 122.716 122.820 -0.392 0.000 2.556 216 A HA 0.815 5.135 4.320 0.000 0.000 0.294 216 A C -2.513 174.788 177.584 -0.471 0.000 1.091 216 A CA -0.756 51.029 52.037 -0.420 0.000 0.704 216 A CB 1.258 20.095 19.000 -0.271 0.000 1.300 216 A HN 0.713 nan 8.150 nan 0.000 0.406 217 Y N 0.869 121.122 120.300 -0.079 0.000 2.352 217 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 217 Y C -0.028 175.748 175.900 -0.207 0.000 0.992 217 Y CA -1.178 56.871 58.100 -0.085 0.000 1.100 217 Y CB 1.555 40.015 38.460 -0.001 0.000 1.192 217 Y HN 0.370 nan 8.280 nan 0.000 0.458 218 I N 3.038 123.507 120.570 -0.169 0.000 2.362 218 I HA 0.236 4.406 4.170 0.000 0.000 0.289 218 I C -0.039 175.808 176.117 -0.450 0.000 0.994 218 I CA -0.958 60.084 61.300 -0.431 0.000 1.158 218 I CB 1.478 38.969 38.000 -0.848 0.000 1.315 218 I HN 0.670 nan 8.210 nan 0.000 0.451 219 E N 6.580 126.571 120.200 -0.350 0.000 2.081 219 E HA 0.367 4.718 4.350 0.000 0.000 0.276 219 E C -1.253 175.180 176.600 -0.279 0.000 0.950 219 E CA -0.518 55.743 56.400 -0.232 0.000 0.776 219 E CB 0.785 30.422 29.700 -0.104 0.000 1.094 219 E HN 0.252 nan 8.360 nan 0.000 0.402 220 F N 1.938 121.869 119.950 -0.032 0.000 2.382 220 F HA 0.098 4.625 4.527 0.000 0.000 0.331 220 F C 1.822 177.612 175.800 -0.015 0.000 1.121 220 F CA -0.206 57.780 58.000 -0.023 0.000 1.183 220 F CB 1.364 40.348 39.000 -0.026 0.000 1.207 220 F HN 0.468 nan 8.300 nan 0.000 0.555 221 S N -0.482 115.337 115.700 0.197 0.000 2.382 221 S HA -0.100 4.370 4.470 0.000 0.000 0.228 221 S C -0.017 174.634 174.600 0.085 0.000 1.027 221 S CA 1.026 59.288 58.200 0.103 0.000 0.991 221 S CB -0.228 63.019 63.200 0.078 0.000 0.823 221 S HN 0.519 nan 8.310 nan 0.000 0.469 222 D N -0.157 120.300 120.400 0.094 0.000 2.498 222 D HA 0.231 4.871 4.640 0.000 0.000 0.247 222 D C 0.391 176.711 176.300 0.033 0.000 1.070 222 D CA -0.390 53.635 54.000 0.041 0.000 0.842 222 D CB 1.767 42.569 40.800 0.003 0.000 1.361 222 D HN -0.051 nan 8.370 nan 0.000 0.484 223 K N 1.666 122.078 120.400 0.020 0.000 2.160 223 K HA -0.199 4.121 4.320 0.000 0.000 0.206 223 K C 1.667 178.246 176.600 -0.035 0.000 1.047 223 K CA 1.557 57.851 56.287 0.011 0.000 0.930 223 K CB 0.220 32.725 32.500 0.008 0.000 0.720 223 K HN 0.510 nan 8.250 nan 0.000 0.450 224 E N -0.471 119.695 120.200 -0.057 0.000 2.204 224 E HA -0.142 4.208 4.350 0.000 0.000 0.195 224 E C 1.512 178.010 176.600 -0.169 0.000 0.990 224 E CA 1.426 57.774 56.400 -0.086 0.000 0.821 224 E CB -0.068 29.590 29.700 -0.069 0.000 0.750 224 E HN 0.110 nan 8.360 nan 0.000 0.477 225 S N 0.618 116.153 115.700 -0.275 0.000 2.423 225 S HA -0.075 4.395 4.470 0.000 0.000 0.231 225 S C 2.021 176.206 174.600 -0.692 0.000 1.014 225 S CA 0.842 58.679 58.200 -0.604 0.000 0.965 225 S CB -0.050 62.544 63.200 -1.009 0.000 0.785 225 S HN 0.158 nan 8.310 nan 0.000 0.495 226 V N 2.481 122.190 119.914 -0.342 0.000 2.255 226 V HA -0.196 3.925 4.120 0.000 0.000 0.247 226 V C 2.649 178.701 176.094 -0.070 0.000 1.051 226 V CA 1.605 63.846 62.300 -0.098 0.000 1.018 226 V CB -0.544 31.307 31.823 0.046 0.000 0.641 226 V HN 0.391 nan 8.190 nan 0.000 0.445 227 R N 0.003 120.462 120.500 -0.069 0.000 2.083 227 R HA -0.144 4.196 4.340 0.000 0.000 0.237 227 R C 2.344 178.617 176.300 -0.045 0.000 1.137 227 R CA 2.007 58.084 56.100 -0.037 0.000 0.951 227 R CB -1.374 28.905 30.300 -0.035 0.000 0.851 227 R HN 0.550 nan 8.270 nan 0.000 0.434 228 T N 1.304 115.800 114.554 -0.098 0.000 2.720 228 T HA -0.161 4.189 4.350 0.000 0.000 0.268 228 T C 1.987 176.666 174.700 -0.035 0.000 1.037 228 T CA 2.051 64.099 62.100 -0.087 0.000 1.144 228 T CB -0.321 68.460 68.868 -0.146 0.000 0.864 228 T HN 0.476 nan 8.240 nan 0.000 0.444 229 S N 1.766 117.442 115.700 -0.040 0.000 2.474 229 S HA 0.047 4.518 4.470 0.000 0.000 0.235 229 S C 2.019 176.746 174.600 0.211 0.000 0.997 229 S CA 0.490 58.788 58.200 0.164 0.000 0.949 229 S CB -0.837 62.526 63.200 0.273 0.000 0.766 229 S HN 0.471 nan 8.310 nan 0.000 0.517 230 L N 0.982 122.275 121.223 0.117 0.000 2.265 230 L HA -0.042 4.298 4.340 0.000 0.000 0.215 230 L C 3.058 179.990 176.870 0.103 0.000 1.117 230 L CA 1.009 55.917 54.840 0.115 0.000 0.782 230 L CB -0.901 41.201 42.059 0.071 0.000 0.914 230 L HN 0.491 nan 8.230 nan 0.000 0.441 231 A N 0.072 122.938 122.820 0.078 0.000 2.070 231 A HA -0.106 4.215 4.320 0.000 0.000 0.220 231 A C 2.102 179.727 177.584 0.068 0.000 1.159 231 A CA 1.110 53.180 52.037 0.055 0.000 0.656 231 A CB -0.470 18.546 19.000 0.026 0.000 0.800 231 A HN 0.433 nan 8.150 nan 0.000 0.453 232 L N -0.235 121.056 121.223 0.113 0.000 2.591 232 L HA 0.040 4.380 4.340 0.000 0.000 0.228 232 L C 0.410 177.379 176.870 0.165 0.000 1.133 232 L CA -0.281 54.625 54.840 0.110 0.000 0.880 232 L CB -0.454 41.638 42.059 0.055 0.000 1.033 232 L HN 0.302 nan 8.230 nan 0.000 0.450 233 D N 1.090 121.585 120.400 0.159 0.000 2.488 233 D HA -0.073 4.567 4.640 0.000 0.000 0.238 233 D C 0.777 177.140 176.300 0.104 0.000 1.138 233 D CA 0.671 54.755 54.000 0.139 0.000 0.873 233 D CB 0.478 41.348 40.800 0.117 0.000 1.183 233 D HN 0.225 nan 8.370 nan 0.000 0.458 234 E N 0.015 120.275 120.200 0.099 0.000 3.916 234 E HA -0.242 4.109 4.350 0.000 0.000 0.331 234 E C -0.139 176.510 176.600 0.082 0.000 0.729 234 E CA 0.807 57.254 56.400 0.078 0.000 1.222 234 E CB -1.822 27.914 29.700 0.059 0.000 1.633 234 E HN 0.600 nan 8.360 nan 0.000 0.437 235 S N 0.618 116.383 115.700 0.108 0.000 2.576 235 S HA 0.309 4.779 4.470 0.000 0.000 0.272 235 S C 0.452 175.130 174.600 0.131 0.000 1.352 235 S CA -0.439 57.840 58.200 0.131 0.000 1.021 235 S CB 0.831 64.145 63.200 0.190 0.000 0.887 235 S HN 0.270 nan 8.310 nan 0.000 0.542 236 L N 2.453 123.756 121.223 0.132 0.000 2.281 236 L HA 0.508 4.849 4.340 0.000 0.000 0.285 236 L C -0.531 176.417 176.870 0.130 0.000 1.074 236 L CA -0.399 54.499 54.840 0.096 0.000 0.817 236 L CB 0.396 42.490 42.059 0.059 0.000 1.168 236 L HN 0.741 nan 8.230 nan 0.000 0.434 237 F N 3.870 123.726 119.950 -0.156 0.000 2.536 237 F HA 0.433 4.960 4.527 0.001 0.000 0.322 237 F C 0.416 176.118 175.800 -0.165 0.000 1.144 237 F CA -0.995 56.826 58.000 -0.299 0.000 0.924 237 F CB 0.855 39.492 39.000 -0.604 0.000 1.181 237 F HN 0.451 nan 8.300 nan 0.000 0.438 238 R N 4.061 124.112 120.500 -0.749 0.000 3.416 238 R HA -0.200 4.141 4.340 0.000 0.000 0.263 238 R C 0.969 177.105 176.300 -0.273 0.000 1.053 238 R CA 0.914 56.672 56.100 -0.569 0.000 0.705 238 R CB -1.967 27.888 30.300 -0.741 0.000 1.124 238 R HN 1.565 nan 8.270 nan 0.000 0.444 239 G N -0.105 108.592 108.800 -0.172 0.000 2.162 239 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 239 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 239 G C 0.055 174.918 174.900 -0.061 0.000 0.976 239 G CA 0.668 45.711 45.100 -0.094 0.000 0.655 239 G HN 0.658 nan 8.290 nan 0.000 0.533 240 R N -0.736 119.732 120.500 -0.053 0.000 2.808 240 R HA 0.629 4.969 4.340 0.000 0.000 0.272 240 R C -0.677 175.635 176.300 0.021 0.000 0.995 240 R CA -1.054 55.038 56.100 -0.014 0.000 0.917 240 R CB 1.022 31.309 30.300 -0.020 0.000 1.217 240 R HN 0.195 nan 8.270 nan 0.000 0.471 241 Q N 2.225 122.043 119.800 0.030 0.000 2.296 241 Q HA 0.265 4.605 4.340 0.000 0.000 0.262 241 Q C 0.226 176.261 176.000 0.059 0.000 0.981 241 Q CA -0.243 55.589 55.803 0.049 0.000 0.905 241 Q CB 1.037 29.801 28.738 0.044 0.000 1.186 241 Q HN 0.496 nan 8.270 nan 0.000 0.399 242 I N -0.881 119.733 120.570 0.073 0.000 2.577 242 I HA 0.451 4.621 4.170 0.000 0.000 0.300 242 I C -0.300 175.874 176.117 0.095 0.000 0.990 242 I CA -0.852 60.493 61.300 0.075 0.000 1.283 242 I CB 1.052 39.087 38.000 0.059 0.000 1.411 242 I HN 0.334 nan 8.210 nan 0.000 0.515 243 K N 4.727 125.185 120.400 0.097 0.000 2.234 243 K HA 0.589 4.909 4.320 0.000 0.000 0.277 243 K C -1.549 175.149 176.600 0.163 0.000 1.038 243 K CA -0.573 55.795 56.287 0.135 0.000 0.888 243 K CB 1.451 34.053 32.500 0.169 0.000 1.091 243 K HN 0.653 nan 8.250 nan 0.000 0.467 244 V N 7.125 127.148 119.914 0.182 0.000 2.444 244 V HA 0.471 4.591 4.120 0.000 0.000 0.294 244 V C -0.214 175.991 176.094 0.185 0.000 1.022 244 V CA -0.739 61.681 62.300 0.201 0.000 0.850 244 V CB 0.857 32.837 31.823 0.261 0.000 0.992 244 V HN 0.781 nan 8.190 nan 0.000 0.426 245 I N 2.461 123.157 120.570 0.209 0.000 2.994 245 I HA 0.744 4.915 4.170 0.000 0.000 0.306 245 I C -2.979 173.230 176.117 0.154 0.000 1.195 245 I CA -2.969 58.422 61.300 0.153 0.000 1.001 245 I CB 2.703 40.769 38.000 0.110 0.000 1.244 245 I HN 0.307 nan 8.210 nan 0.000 0.437 246 P HA 0.009 nan 4.420 nan 0.000 0.266 246 P C -0.996 176.366 177.300 0.103 0.000 1.195 246 P CA -0.121 63.037 63.100 0.095 0.000 0.768 246 P CB 0.429 32.162 31.700 0.056 0.000 0.838 247 K N 4.409 124.880 120.400 0.118 0.000 2.453 247 K HA -0.031 4.289 4.320 0.000 0.000 0.280 247 K C 0.300 176.917 176.600 0.027 0.000 1.045 247 K CA 0.152 56.510 56.287 0.117 0.000 1.059 247 K CB 0.258 32.777 32.500 0.031 0.000 0.901 247 K HN 0.337 nan 8.250 nan 0.000 0.475 248 R N 0.000 120.503 120.500 0.005 0.000 2.786 248 R HA 0.000 4.340 4.340 0.000 0.000 0.208 248 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 248 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535