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 2dko_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.588 177.584 0.007 0.000 1.274 175 A CA 0.000 52.041 52.037 0.006 0.000 0.836 175 A CB 0.000 19.004 19.000 0.007 0.000 0.831 176 S N -0.509 115.195 115.700 0.007 0.000 2.542 176 S HA 0.911 5.381 4.470 -0.000 0.000 0.276 176 S C -0.305 174.299 174.600 0.007 0.000 1.148 176 S CA 0.206 58.410 58.200 0.007 0.000 0.886 176 S CB 1.039 64.243 63.200 0.006 0.000 1.109 176 S HN 2.675 nan 8.310 nan 0.000 0.458 177 G N 0.015 108.819 108.800 0.007 0.000 2.619 177 G HA2 0.584 4.544 3.960 -0.000 0.000 0.305 177 G HA3 0.584 4.544 3.960 -0.000 0.000 0.305 177 G C 0.320 175.225 174.900 0.008 0.000 1.330 177 G CA -0.045 45.059 45.100 0.007 0.000 0.789 177 G HN 1.758 nan 8.290 nan 0.000 0.487 178 V N -2.228 117.691 119.914 0.007 0.000 3.406 178 V HA 0.230 4.350 4.120 -0.000 0.000 0.263 178 V C 1.003 177.102 176.094 0.008 0.000 1.172 178 V CA 1.949 64.253 62.300 0.007 0.000 1.140 178 V CB -0.011 31.816 31.823 0.006 0.000 0.784 178 V HN 0.627 nan 8.190 nan 0.000 0.467 179 D N -0.242 120.163 120.400 0.009 0.000 2.540 179 D HA 0.163 4.803 4.640 -0.000 0.000 0.229 179 D C -0.001 176.306 176.300 0.012 0.000 1.250 179 D CA 0.138 54.143 54.000 0.009 0.000 0.817 179 D CB -0.023 40.782 40.800 0.007 0.000 1.060 179 D HN 0.661 nan 8.370 nan 0.000 0.508 180 D N -1.220 119.189 120.400 0.014 0.000 2.493 180 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 180 D C -0.016 176.298 176.300 0.023 0.000 1.049 180 D CA -0.640 53.371 54.000 0.018 0.000 1.008 180 D CB 0.633 41.443 40.800 0.017 0.000 1.398 180 D HN -0.209 nan 8.370 nan 0.000 0.513 181 D N -0.468 119.950 120.400 0.031 0.000 2.699 181 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 181 D C -0.497 175.825 176.300 0.036 0.000 1.136 181 D CA 0.219 54.240 54.000 0.035 0.000 0.668 181 D CB -0.648 40.166 40.800 0.024 0.000 1.060 181 D HN 0.328 nan 8.370 nan 0.000 0.429 182 M N -0.047 119.580 119.600 0.045 0.000 2.252 182 M HA 0.265 4.745 4.480 -0.000 0.000 0.333 182 M C 1.983 178.311 176.300 0.046 0.000 1.111 182 M CA 0.639 55.964 55.300 0.043 0.000 1.140 182 M CB 0.060 32.689 32.600 0.047 0.000 1.538 182 M HN 0.173 nan 8.290 nan 0.000 0.448 183 A N 2.708 125.548 122.820 0.033 0.000 1.930 183 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 183 A C 0.826 178.431 177.584 0.034 0.000 1.175 183 A CA 1.109 53.161 52.037 0.025 0.000 0.627 183 A CB -0.457 18.553 19.000 0.016 0.000 0.815 183 A HN 0.899 nan 8.150 nan 0.000 0.443 184 C N -1.498 117.831 119.300 0.048 0.000 2.298 184 C HA 0.713 5.172 4.460 -0.000 0.000 0.323 184 C C -0.088 174.968 174.990 0.110 0.000 1.284 184 C CA -1.346 57.711 59.018 0.063 0.000 1.577 184 C CB -0.718 27.048 27.740 0.043 0.000 2.249 184 C HN 0.454 nan 8.230 nan 0.000 0.497 185 H N 2.643 121.715 119.070 0.004 0.000 2.767 185 H HA 0.430 4.985 4.556 -0.000 0.000 0.316 185 H C 0.034 175.366 175.328 0.007 0.000 1.059 185 H CA 0.847 56.898 56.048 0.005 0.000 1.461 185 H CB 0.532 30.296 29.762 0.003 0.000 1.475 185 H HN 0.707 nan 8.280 nan 0.000 0.531 186 K N 4.505 124.888 120.400 -0.029 0.000 2.340 186 K HA 0.431 4.750 4.320 -0.000 0.000 0.244 186 K C -0.783 175.732 176.600 -0.143 0.000 0.973 186 K CA -1.018 55.236 56.287 -0.055 0.000 0.828 186 K CB 2.785 35.274 32.500 -0.018 0.000 1.226 186 K HN 0.439 nan 8.250 nan 0.000 0.437 187 I N 2.027 122.539 120.570 -0.096 0.000 2.797 187 I HA 0.417 4.587 4.170 -0.000 0.000 0.307 187 I C -2.290 173.812 176.117 -0.025 0.000 1.033 187 I CA -2.535 58.716 61.300 -0.081 0.000 1.071 187 I CB 2.178 40.131 38.000 -0.079 0.000 1.255 187 I HN 0.452 nan 8.210 nan 0.000 0.445 188 P HA 0.045 nan 4.420 nan 0.000 0.268 188 P C 0.767 178.096 177.300 0.049 0.000 1.205 188 P CA -0.355 62.757 63.100 0.020 0.000 0.771 188 P CB 0.562 32.277 31.700 0.025 0.000 0.858 189 V N -0.281 119.666 119.914 0.055 0.000 2.759 189 V HA -0.124 3.996 4.120 -0.000 0.000 0.256 189 V C 1.252 177.442 176.094 0.161 0.000 1.080 189 V CA 1.461 63.817 62.300 0.093 0.000 1.101 189 V CB -0.873 30.991 31.823 0.068 0.000 0.698 189 V HN 0.393 nan 8.190 nan 0.000 0.477 190 E N 1.215 121.482 120.200 0.111 0.000 2.478 190 E HA 0.354 4.703 4.350 -0.000 0.000 0.194 190 E C 1.210 177.961 176.600 0.252 0.000 1.045 190 E CA 0.661 57.117 56.400 0.093 0.000 0.868 190 E CB 0.306 29.999 29.700 -0.011 0.000 0.885 190 E HN 0.784 nan 8.360 nan 0.000 0.505 191 A N 1.537 124.485 122.820 0.213 0.000 2.366 191 A HA 0.117 4.437 4.320 -0.000 0.000 0.249 191 A C 0.300 178.017 177.584 0.222 0.000 1.084 191 A CA 0.006 52.151 52.037 0.179 0.000 0.794 191 A CB 0.222 19.268 19.000 0.078 0.000 1.034 191 A HN 0.223 nan 8.150 nan 0.000 0.491 192 D N -1.625 118.846 120.400 0.119 0.000 3.017 192 D HA -0.148 4.492 4.640 -0.000 0.000 0.220 192 D C -0.770 175.460 176.300 -0.117 0.000 1.141 192 D CA 1.317 55.306 54.000 -0.017 0.000 0.848 192 D CB -1.779 38.968 40.800 -0.089 0.000 1.102 192 D HN 0.421 nan 8.370 nan 0.000 0.427 193 F N 0.022 119.923 119.950 -0.082 0.000 2.458 193 F HA 0.587 5.114 4.527 -0.000 0.000 0.330 193 F C 0.485 176.139 175.800 -0.244 0.000 1.082 193 F CA -1.092 56.775 58.000 -0.222 0.000 0.995 193 F CB 1.490 40.309 39.000 -0.301 0.000 1.170 193 F HN -0.147 nan 8.300 nan 0.000 0.478 194 L N 3.793 124.909 121.223 -0.179 0.000 2.410 194 L HA 0.531 4.870 4.340 -0.000 0.000 0.270 194 L C -1.919 174.768 176.870 -0.306 0.000 0.983 194 L CA -1.023 53.752 54.840 -0.109 0.000 0.822 194 L CB 1.137 43.221 42.059 0.041 0.000 1.285 194 L HN 0.416 nan 8.230 nan 0.000 0.409 195 Y N 4.075 124.399 120.300 0.040 0.000 2.328 195 Y HA 0.723 5.273 4.550 -0.000 0.000 0.333 195 Y C 0.371 176.179 175.900 -0.153 0.000 0.958 195 Y CA -0.799 57.208 58.100 -0.156 0.000 1.167 195 Y CB 1.794 40.059 38.460 -0.326 0.000 1.151 195 Y HN 0.736 nan 8.280 nan 0.000 0.470 196 A N 4.431 127.255 122.820 0.007 0.000 2.582 196 A HA 0.523 4.842 4.320 -0.000 0.000 0.336 196 A C -1.297 176.309 177.584 0.036 0.000 1.445 196 A CA -0.496 51.622 52.037 0.134 0.000 0.997 196 A CB -0.638 18.545 19.000 0.306 0.000 1.148 196 A HN 0.697 nan 8.150 nan 0.000 0.514 197 Y N 1.155 121.447 120.300 -0.013 0.000 2.301 197 Y HA 0.215 4.765 4.550 -0.000 0.000 0.325 197 Y C 1.893 177.379 175.900 -0.691 0.000 1.203 197 Y CA 0.553 58.535 58.100 -0.196 0.000 1.255 197 Y CB 1.426 39.818 38.460 -0.115 0.000 1.232 197 Y HN 0.762 nan 8.280 nan 0.000 0.501 198 S N -0.429 114.856 115.700 -0.692 0.000 2.453 198 S HA -0.011 4.458 4.470 -0.000 0.000 0.231 198 S C 0.683 175.023 174.600 -0.433 0.000 1.005 198 S CA 0.975 58.505 58.200 -1.116 0.000 0.949 198 S CB -0.065 62.856 63.200 -0.465 0.000 0.774 198 S HN 0.688 nan 8.310 nan 0.000 0.510 199 T N 0.071 114.506 114.554 -0.199 0.000 2.821 199 T HA 0.635 4.984 4.350 -0.000 0.000 0.306 199 T C -0.954 173.695 174.700 -0.084 0.000 1.313 199 T CA -0.222 61.825 62.100 -0.087 0.000 1.012 199 T CB 1.432 70.292 68.868 -0.013 0.000 1.298 199 T HN 0.487 nan 8.240 nan 0.000 0.502 200 A N 2.957 125.721 122.820 -0.094 0.000 2.425 200 A HA 0.615 4.934 4.320 -0.000 0.000 0.242 200 A C -2.403 175.188 177.584 0.011 0.000 1.077 200 A CA -0.927 51.057 52.037 -0.088 0.000 0.781 200 A CB -0.643 18.231 19.000 -0.211 0.000 1.020 200 A HN 0.621 nan 8.150 nan 0.000 0.494 201 P HA 0.242 nan 4.420 nan 0.000 0.262 201 P C 0.985 178.310 177.300 0.041 0.000 1.182 201 P CA 1.836 64.888 63.100 -0.079 0.000 0.761 201 P CB 0.532 32.162 31.700 -0.117 0.000 0.795 202 G N 1.006 109.761 108.800 -0.074 0.000 2.199 202 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 202 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 202 G C -0.278 174.434 174.900 -0.313 0.000 0.982 202 G CA -0.299 44.687 45.100 -0.190 0.000 0.632 202 G HN 0.450 nan 8.290 nan 0.000 0.529 203 Y N -0.169 120.035 120.300 -0.160 0.000 2.457 203 Y HA 0.670 5.219 4.550 -0.000 0.000 0.333 203 Y C 1.043 176.852 175.900 -0.152 0.000 1.119 203 Y CA -1.201 56.817 58.100 -0.137 0.000 1.143 203 Y CB 0.706 39.144 38.460 -0.037 0.000 1.230 203 Y HN 0.183 nan 8.280 nan 0.000 0.469 204 Y N 0.431 120.723 120.300 -0.014 0.000 2.607 204 Y HA 0.119 4.669 4.550 -0.000 0.000 0.348 204 Y C 0.830 176.628 175.900 -0.170 0.000 1.261 204 Y CA 0.569 58.571 58.100 -0.163 0.000 1.480 204 Y CB 0.577 38.840 38.460 -0.329 0.000 1.358 204 Y HN 0.426 nan 8.280 nan 0.000 0.630 205 S N 1.291 116.939 115.700 -0.087 0.000 2.513 205 S HA 0.477 4.947 4.470 -0.000 0.000 0.299 205 S C -1.550 172.821 174.600 -0.381 0.000 1.087 205 S CA -0.763 57.347 58.200 -0.149 0.000 1.012 205 S CB 0.464 63.622 63.200 -0.070 0.000 1.044 205 S HN 0.520 nan 8.310 nan 0.000 0.485 206 W N 2.831 123.856 121.300 -0.457 0.000 2.496 206 W HA 0.669 5.328 4.660 -0.001 0.000 0.327 206 W C 0.435 176.476 176.519 -0.796 0.000 1.086 206 W CA -0.750 56.102 57.345 -0.821 0.000 1.222 206 W CB 1.076 29.495 29.460 -1.735 0.000 1.304 206 W HN 0.563 nan 8.180 nan 0.000 0.547 207 R N 2.970 123.321 120.500 -0.248 0.000 2.574 207 R HA 0.250 4.590 4.340 -0.000 0.000 0.288 207 R C -0.994 175.333 176.300 0.045 0.000 1.004 207 R CA -0.698 55.337 56.100 -0.108 0.000 0.895 207 R CB 1.198 31.469 30.300 -0.049 0.000 1.191 207 R HN 0.520 nan 8.270 nan 0.000 0.444 208 N N 1.913 120.708 118.700 0.158 0.000 2.419 208 N HA -0.006 4.734 4.740 -0.000 0.000 0.264 208 N C 0.483 176.077 175.510 0.141 0.000 1.031 208 N CA 0.094 53.279 53.050 0.225 0.000 0.951 208 N CB 1.714 40.404 38.487 0.339 0.000 1.101 208 N HN 0.765 nan 8.380 nan 0.000 0.488 209 S N 3.437 119.204 115.700 0.111 0.000 2.474 209 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 209 S C 1.112 175.754 174.600 0.071 0.000 0.997 209 S CA 0.900 59.145 58.200 0.074 0.000 0.949 209 S CB 0.177 63.413 63.200 0.060 0.000 0.766 209 S HN 0.523 nan 8.310 nan 0.000 0.517 210 K N 1.079 121.530 120.400 0.085 0.000 2.240 210 K HA 0.237 4.556 4.320 -0.000 0.000 0.202 210 K C 1.194 177.845 176.600 0.084 0.000 1.053 210 K CA 1.035 57.366 56.287 0.074 0.000 0.973 210 K CB 0.041 32.581 32.500 0.067 0.000 0.924 210 K HN 0.254 nan 8.250 nan 0.000 0.477 211 D N -0.195 120.274 120.400 0.116 0.000 2.360 211 D HA 0.194 4.834 4.640 -0.000 0.000 0.210 211 D C 0.675 177.057 176.300 0.136 0.000 1.047 211 D CA 0.759 54.836 54.000 0.127 0.000 0.854 211 D CB 0.774 41.674 40.800 0.166 0.000 0.936 211 D HN 0.251 nan 8.370 nan 0.000 0.514 212 G N 1.197 110.077 108.800 0.132 0.000 2.655 212 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.680 212 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.680 212 G C -0.084 174.907 174.900 0.153 0.000 1.302 212 G CA -0.347 44.825 45.100 0.119 0.000 0.872 212 G HN 0.333 nan 8.290 nan 0.000 0.540 213 S N -0.350 115.419 115.700 0.115 0.000 2.572 213 S HA 0.328 4.798 4.470 -0.000 0.000 0.279 213 S C 1.223 175.928 174.600 0.175 0.000 1.341 213 S CA 0.715 58.978 58.200 0.106 0.000 1.043 213 S CB 0.706 63.964 63.200 0.097 0.000 0.887 213 S HN 0.872 nan 8.310 nan 0.000 0.516 214 W N 1.682 122.894 121.300 -0.147 0.000 2.338 214 W HA -0.058 4.602 4.660 -0.001 0.000 0.304 214 W C 2.020 178.383 176.519 -0.260 0.000 1.212 214 W CA 0.135 57.133 57.345 -0.578 0.000 1.264 214 W CB -1.551 27.407 29.460 -0.836 0.000 1.142 214 W HN 0.898 nan 8.180 nan 0.000 0.512 215 F N 0.883 120.873 119.950 0.066 0.000 2.084 215 F HA -0.174 4.353 4.527 0.000 0.000 0.296 215 F C 2.102 177.952 175.800 0.083 0.000 1.111 215 F CA 1.500 59.546 58.000 0.078 0.000 1.224 215 F CB -0.761 38.292 39.000 0.088 0.000 0.991 215 F HN -0.334 nan 8.300 nan 0.000 0.471 216 I N 0.509 121.075 120.570 -0.007 0.000 2.252 216 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 216 I C 2.300 178.373 176.117 -0.074 0.000 1.102 216 I CA 1.036 62.253 61.300 -0.140 0.000 1.385 216 I CB -1.541 36.458 38.000 -0.001 0.000 1.064 216 I HN 0.261 nan 8.210 nan 0.000 0.414 217 Q N 0.189 120.006 119.800 0.029 0.000 2.061 217 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 217 Q C 2.449 178.490 176.000 0.069 0.000 0.984 217 Q CA 1.989 57.837 55.803 0.075 0.000 0.846 217 Q CB -0.751 28.078 28.738 0.151 0.000 0.902 217 Q HN 0.459 nan 8.270 nan 0.000 0.421 218 S N 0.361 116.107 115.700 0.075 0.000 2.383 218 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 218 S C 1.898 176.506 174.600 0.014 0.000 1.026 218 S CA 0.737 58.998 58.200 0.102 0.000 0.981 218 S CB -0.132 63.168 63.200 0.166 0.000 0.818 218 S HN 0.281 nan 8.310 nan 0.000 0.472 219 L N 1.669 122.806 121.223 -0.142 0.000 2.017 219 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 219 L C 2.493 179.329 176.870 -0.056 0.000 1.073 219 L CA 2.060 56.795 54.840 -0.174 0.000 0.745 219 L CB -1.238 40.539 42.059 -0.471 0.000 0.894 219 L HN 0.459 nan 8.230 nan 0.000 0.432 220 C N -0.356 118.907 119.300 -0.063 0.000 2.425 220 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 220 C C 3.009 177.997 174.990 -0.003 0.000 1.280 220 C CA 0.576 59.574 59.018 -0.033 0.000 1.744 220 C CB -1.643 26.078 27.740 -0.031 0.000 1.989 220 C HN 0.735 nan 8.230 nan 0.000 0.491 221 A N 0.125 122.957 122.820 0.020 0.000 1.902 221 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 221 A C 2.164 179.775 177.584 0.046 0.000 1.181 221 A CA 1.718 53.773 52.037 0.029 0.000 0.623 221 A CB -0.416 18.615 19.000 0.053 0.000 0.818 221 A HN 0.483 nan 8.150 nan 0.000 0.443 222 M N -0.656 119.007 119.600 0.104 0.000 2.200 222 M HA 0.067 4.547 4.480 -0.000 0.000 0.265 222 M C 2.113 178.542 176.300 0.215 0.000 1.066 222 M CA 1.024 56.455 55.300 0.219 0.000 1.127 222 M CB -1.305 31.447 32.600 0.253 0.000 1.379 222 M HN 0.371 nan 8.290 nan 0.000 0.420 223 L N -0.133 121.167 121.223 0.128 0.000 2.056 223 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 223 L C 2.593 179.481 176.870 0.029 0.000 1.078 223 L CA 1.197 56.090 54.840 0.088 0.000 0.749 223 L CB -0.628 41.417 42.059 -0.025 0.000 0.901 223 L HN 0.296 nan 8.230 nan 0.000 0.433 224 K N 0.072 120.465 120.400 -0.011 0.000 2.063 224 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 224 K C 2.202 178.756 176.600 -0.078 0.000 1.048 224 K CA 1.831 58.091 56.287 -0.044 0.000 0.928 224 K CB -0.030 32.441 32.500 -0.047 0.000 0.713 224 K HN 0.262 nan 8.250 nan 0.000 0.442 225 Q N -1.275 118.441 119.800 -0.139 0.000 2.137 225 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 225 Q C 0.685 176.442 176.000 -0.404 0.000 0.960 225 Q CA 1.287 56.863 55.803 -0.378 0.000 0.847 225 Q CB 0.236 28.575 28.738 -0.666 0.000 0.915 225 Q HN 0.413 nan 8.270 nan 0.000 0.448 226 Y N -2.000 118.350 120.300 0.083 0.000 2.471 226 Y HA 0.432 4.982 4.550 0.000 0.000 0.249 226 Y C 1.578 177.592 175.900 0.189 0.000 1.116 226 Y CA 0.039 58.215 58.100 0.126 0.000 1.240 226 Y CB 0.284 38.831 38.460 0.145 0.000 1.251 226 Y HN 0.166 nan 8.280 nan 0.000 0.527 227 A N 0.496 123.492 122.820 0.294 0.000 2.070 227 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 227 A C 1.452 179.279 177.584 0.404 0.000 1.159 227 A CA 1.995 54.247 52.037 0.358 0.000 0.656 227 A CB -0.548 18.547 19.000 0.157 0.000 0.800 227 A HN 0.446 nan 8.150 nan 0.000 0.453 228 D N -1.539 118.989 120.400 0.214 0.000 2.325 228 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 228 D C 0.948 177.127 176.300 -0.202 0.000 1.096 228 D CA 0.448 54.460 54.000 0.021 0.000 0.844 228 D CB 0.096 40.856 40.800 -0.068 0.000 0.925 228 D HN 0.508 nan 8.370 nan 0.000 0.513 229 K N -0.822 119.671 120.400 0.156 0.000 2.620 229 K HA 0.292 4.612 4.320 -0.000 0.000 0.208 229 K C 0.155 176.982 176.600 0.378 0.000 1.582 229 K CA -0.035 56.358 56.287 0.175 0.000 1.083 229 K CB 1.436 34.075 32.500 0.231 0.000 1.420 229 K HN 0.002 nan 8.250 nan 0.000 0.582 230 L N 1.349 122.859 121.223 0.478 0.000 2.371 230 L HA 0.356 4.695 4.340 -0.000 0.000 0.262 230 L C -0.198 176.887 176.870 0.357 0.000 1.006 230 L CA -0.993 54.089 54.840 0.403 0.000 0.818 230 L CB 2.220 44.435 42.059 0.260 0.000 1.354 230 L HN 0.031 nan 8.230 nan 0.000 0.415 231 E N 0.694 120.958 120.200 0.106 0.000 2.404 231 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 231 E C 0.303 176.823 176.600 -0.133 0.000 1.074 231 E CA 0.062 56.191 56.400 -0.453 0.000 0.917 231 E CB 0.808 30.074 29.700 -0.724 0.000 0.965 231 E HN 0.446 nan 8.360 nan 0.000 0.433 232 F N 3.991 123.726 119.950 -0.358 0.000 2.171 232 F HA -0.211 4.316 4.527 0.000 0.000 0.300 232 F C 1.932 177.700 175.800 -0.054 0.000 1.090 232 F CA 1.328 59.253 58.000 -0.125 0.000 1.293 232 F CB -0.071 38.796 39.000 -0.222 0.000 1.013 232 F HN 0.453 nan 8.300 nan 0.000 0.486 233 M N -0.683 118.801 119.600 -0.193 0.000 2.159 233 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 233 M C 2.248 178.542 176.300 -0.011 0.000 1.063 233 M CA 1.640 56.824 55.300 -0.193 0.000 1.110 233 M CB -1.791 30.723 32.600 -0.145 0.000 1.374 233 M HN 0.350 nan 8.290 nan 0.000 0.411 234 H N -0.445 118.576 119.070 -0.082 0.000 2.389 234 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 234 H C 2.230 177.519 175.328 -0.064 0.000 1.081 234 H CA 0.836 56.846 56.048 -0.063 0.000 1.345 234 H CB 0.176 29.914 29.762 -0.040 0.000 1.393 234 H HN 0.292 nan 8.280 nan 0.000 0.520 235 I N 0.877 121.522 120.570 0.125 0.000 2.179 235 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 235 I C 2.132 178.284 176.117 0.057 0.000 1.088 235 I CA 1.154 62.535 61.300 0.133 0.000 1.357 235 I CB -0.214 37.990 38.000 0.341 0.000 1.051 235 I HN 0.240 nan 8.210 nan 0.000 0.409 236 L N 0.006 121.187 121.223 -0.071 0.000 2.141 236 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 236 L C 2.582 179.456 176.870 0.007 0.000 1.094 236 L CA 1.309 56.097 54.840 -0.086 0.000 0.763 236 L CB -0.837 41.060 42.059 -0.271 0.000 0.908 236 L HN 0.273 nan 8.230 nan 0.000 0.437 237 T N -0.936 113.619 114.554 0.003 0.000 2.821 237 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 237 T C 2.034 176.744 174.700 0.017 0.000 1.046 237 T CA 0.850 62.957 62.100 0.013 0.000 1.139 237 T CB -0.086 68.781 68.868 -0.002 0.000 0.871 237 T HN 0.210 nan 8.240 nan 0.000 0.454 238 R N 0.840 121.342 120.500 0.004 0.000 2.096 238 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 238 R C 2.482 178.833 176.300 0.086 0.000 1.127 238 R CA 0.674 56.785 56.100 0.018 0.000 0.968 238 R CB -1.277 29.005 30.300 -0.030 0.000 0.861 238 R HN 0.333 nan 8.270 nan 0.000 0.440 239 V N 2.203 122.181 119.914 0.107 0.000 2.295 239 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 239 V C 1.899 178.100 176.094 0.178 0.000 1.049 239 V CA 1.833 64.222 62.300 0.149 0.000 1.024 239 V CB -0.591 31.322 31.823 0.149 0.000 0.648 239 V HN 0.248 nan 8.190 nan 0.000 0.447 240 N N 0.230 119.019 118.700 0.149 0.000 2.061 240 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 240 N C 1.959 177.537 175.510 0.112 0.000 1.030 240 N CA 1.780 54.909 53.050 0.132 0.000 0.856 240 N CB -0.477 38.060 38.487 0.083 0.000 1.023 240 N HN 0.439 nan 8.380 nan 0.000 0.424 241 R N 1.084 121.634 120.500 0.083 0.000 2.081 241 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 241 R C 2.087 178.439 176.300 0.087 0.000 1.131 241 R CA 1.455 57.593 56.100 0.064 0.000 0.960 241 R CB -0.052 30.269 30.300 0.036 0.000 0.856 241 R HN 0.169 nan 8.270 nan 0.000 0.436 242 K N -0.143 120.329 120.400 0.119 0.000 2.026 242 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 242 K C 1.856 178.599 176.600 0.238 0.000 1.048 242 K CA 1.667 58.042 56.287 0.147 0.000 0.929 242 K CB 0.015 32.620 32.500 0.175 0.000 0.713 242 K HN 0.060 nan 8.250 nan 0.000 0.439 243 V N 1.246 121.328 119.914 0.281 0.000 2.343 243 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 243 V C 2.428 178.681 176.094 0.265 0.000 1.051 243 V CA 2.003 64.510 62.300 0.345 0.000 1.036 243 V CB -0.713 31.286 31.823 0.292 0.000 0.654 243 V HN 0.509 nan 8.190 nan 0.000 0.451 244 A N 0.602 123.521 122.820 0.166 0.000 1.933 244 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 244 A C 2.442 180.059 177.584 0.054 0.000 1.175 244 A CA 2.535 54.633 52.037 0.103 0.000 0.628 244 A CB -0.730 18.311 19.000 0.068 0.000 0.814 244 A HN 0.650 nan 8.150 nan 0.000 0.444 245 T N -3.418 111.158 114.554 0.036 0.000 3.039 245 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 245 T C 1.478 176.121 174.700 -0.096 0.000 1.052 245 T CA 1.006 63.091 62.100 -0.024 0.000 1.125 245 T CB -0.076 68.779 68.868 -0.022 0.000 0.908 245 T HN 0.540 nan 8.240 nan 0.000 0.473 246 E N -0.207 119.910 120.200 -0.138 0.000 2.340 246 E HA 0.256 4.606 4.350 -0.000 0.000 0.194 246 E C -0.640 175.572 176.600 -0.646 0.000 0.996 246 E CA 0.115 56.276 56.400 -0.397 0.000 0.869 246 E CB 0.243 29.634 29.700 -0.516 0.000 0.835 246 E HN 0.473 nan 8.360 nan 0.000 0.493 247 F N 0.840 120.513 119.950 -0.462 0.000 2.480 247 F HA 0.407 4.934 4.527 -0.001 0.000 0.329 247 F C 0.067 175.423 175.800 -0.740 0.000 1.091 247 F CA -0.773 56.697 58.000 -0.884 0.000 0.972 247 F CB 1.837 39.809 39.000 -1.714 0.000 1.150 247 F HN -0.262 nan 8.300 nan 0.000 0.467 248 E N 1.063 120.979 120.200 -0.474 0.000 2.335 248 E HA 0.362 4.711 4.350 -0.000 0.000 0.280 248 E C -1.295 175.240 176.600 -0.109 0.000 0.918 248 E CA -0.681 55.583 56.400 -0.227 0.000 0.765 248 E CB 1.736 31.341 29.700 -0.158 0.000 1.218 248 E HN 0.646 nan 8.360 nan 0.000 0.425 249 S N 2.927 118.553 115.700 -0.122 0.000 2.585 249 S HA 0.376 4.846 4.470 -0.000 0.000 0.273 249 S C -0.358 174.207 174.600 -0.057 0.000 1.339 249 S CA -0.562 57.489 58.200 -0.247 0.000 1.028 249 S CB 0.541 63.108 63.200 -1.055 0.000 0.906 249 S HN 0.418 nan 8.310 nan 0.000 0.528 250 F N 1.237 121.163 119.950 -0.041 0.000 2.493 250 F HA 0.654 5.181 4.527 -0.000 0.000 0.329 250 F C -0.492 175.366 175.800 0.098 0.000 1.126 250 F CA -0.162 57.916 58.000 0.131 0.000 0.937 250 F CB 1.776 40.808 39.000 0.054 0.000 1.146 250 F HN 0.733 nan 8.300 nan 0.000 0.442 251 S N 5.800 121.259 115.700 -0.401 0.000 2.536 251 S HA 0.339 4.809 4.470 -0.000 0.000 0.271 251 S C 0.192 174.467 174.600 -0.540 0.000 1.134 251 S CA -0.601 57.399 58.200 -0.333 0.000 0.897 251 S CB 1.128 64.389 63.200 0.101 0.000 1.094 251 S HN 0.675 nan 8.310 nan 0.000 0.473 252 F N 0.786 120.585 119.950 -0.252 0.000 2.451 252 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 252 F C 1.382 177.119 175.800 -0.105 0.000 1.101 252 F CA 0.296 58.177 58.000 -0.199 0.000 1.436 252 F CB 0.282 39.238 39.000 -0.073 0.000 1.074 252 F HN 0.440 nan 8.300 nan 0.000 0.553 253 D N 0.634 121.111 120.400 0.129 0.000 2.313 253 D HA 0.248 4.888 4.640 -0.000 0.000 0.239 253 D C 0.992 177.401 176.300 0.182 0.000 1.142 253 D CA 0.094 54.193 54.000 0.166 0.000 0.847 253 D CB 1.612 42.547 40.800 0.224 0.000 1.082 253 D HN 0.098 nan 8.370 nan 0.000 0.480 254 A N 3.316 126.211 122.820 0.125 0.000 1.986 254 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 254 A C 2.047 179.718 177.584 0.145 0.000 1.171 254 A CA 1.809 53.920 52.037 0.124 0.000 0.640 254 A CB -0.561 18.486 19.000 0.077 0.000 0.811 254 A HN 0.655 nan 8.150 nan 0.000 0.451 255 T N -1.082 113.557 114.554 0.141 0.000 2.803 255 T HA -0.109 4.240 4.350 -0.000 0.000 0.269 255 T C 1.005 175.642 174.700 -0.104 0.000 1.052 255 T CA 1.570 63.673 62.100 0.006 0.000 1.136 255 T CB -0.356 68.501 68.868 -0.019 0.000 0.864 255 T HN 0.495 nan 8.240 nan 0.000 0.467 256 F N -0.603 119.436 119.950 0.148 0.000 2.695 256 F HA 0.314 4.841 4.527 -0.000 0.000 0.303 256 F C 0.817 176.765 175.800 0.247 0.000 1.091 256 F CA -0.744 57.398 58.000 0.238 0.000 1.300 256 F CB 0.025 39.156 39.000 0.219 0.000 1.071 256 F HN 0.125 nan 8.300 nan 0.000 0.578 257 H N 0.456 119.621 119.070 0.159 0.000 2.525 257 H HA 0.561 5.117 4.556 -0.000 0.000 0.339 257 H C 0.691 176.031 175.328 0.020 0.000 1.109 257 H CA -0.415 55.645 56.048 0.020 0.000 1.352 257 H CB 1.178 30.907 29.762 -0.056 0.000 1.461 257 H HN 0.144 nan 8.280 nan 0.000 0.533 258 A N 2.928 125.303 122.820 -0.742 0.000 2.930 258 A HA -0.167 4.153 4.320 -0.000 0.000 0.273 258 A C -0.166 177.308 177.584 -0.184 0.000 1.435 258 A CA 0.777 52.504 52.037 -0.517 0.000 0.780 258 A CB -2.083 16.636 19.000 -0.468 0.000 1.034 258 A HN 0.514 nan 8.150 nan 0.000 0.562 259 K N 0.030 120.351 120.400 -0.132 0.000 2.139 259 K HA 0.738 5.058 4.320 -0.000 0.000 0.243 259 K C 0.255 176.885 176.600 0.052 0.000 0.983 259 K CA -0.446 55.864 56.287 0.038 0.000 0.890 259 K CB 0.965 33.611 32.500 0.243 0.000 1.090 259 K HN 0.365 nan 8.250 nan 0.000 0.445 260 K N 1.069 121.574 120.400 0.176 0.000 2.352 260 K HA 0.403 4.723 4.320 -0.000 0.000 0.240 260 K C -0.770 176.033 176.600 0.337 0.000 1.017 260 K CA -0.770 55.647 56.287 0.217 0.000 0.851 260 K CB 2.017 34.581 32.500 0.107 0.000 1.261 260 K HN 0.560 nan 8.250 nan 0.000 0.451 261 Q N 0.938 120.947 119.800 0.348 0.000 2.309 261 Q HA 0.504 4.843 4.340 -0.000 0.000 0.273 261 Q C -1.793 174.311 176.000 0.174 0.000 1.040 261 Q CA -0.762 55.224 55.803 0.305 0.000 0.834 261 Q CB 2.016 31.061 28.738 0.512 0.000 1.345 261 Q HN 0.506 nan 8.270 nan 0.000 0.414 262 I N 4.927 125.523 120.570 0.044 0.000 2.436 262 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 262 I C -2.652 173.462 176.117 -0.005 0.000 1.010 262 I CA -2.323 58.992 61.300 0.024 0.000 1.098 262 I CB 1.881 39.863 38.000 -0.031 0.000 1.266 262 I HN 0.535 nan 8.210 nan 0.000 0.434 263 P HA 0.214 nan 4.420 nan 0.000 0.274 263 P C -1.376 175.911 177.300 -0.023 0.000 1.260 263 P CA -0.478 62.584 63.100 -0.063 0.000 0.793 263 P CB 0.535 32.231 31.700 -0.006 0.000 1.048 264 C N 2.013 121.304 119.300 -0.015 0.000 2.522 264 C HA 0.543 5.003 4.460 -0.000 0.000 0.344 264 C C -0.622 174.450 174.990 0.137 0.000 1.104 264 C CA -0.595 58.452 59.018 0.048 0.000 1.317 264 C CB -1.367 26.380 27.740 0.012 0.000 1.896 264 C HN 0.390 nan 8.230 nan 0.000 0.443 265 I N 6.156 126.789 120.570 0.105 0.000 2.325 265 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 265 I C -0.213 175.988 176.117 0.141 0.000 1.019 265 I CA -0.097 61.267 61.300 0.107 0.000 1.302 265 I CB 1.319 39.340 38.000 0.036 0.000 1.401 265 I HN 0.328 nan 8.210 nan 0.000 0.485 266 V N 5.442 125.484 119.914 0.214 0.000 2.349 266 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 266 V C -0.039 176.204 176.094 0.248 0.000 1.014 266 V CA -0.350 62.100 62.300 0.250 0.000 0.826 266 V CB 1.392 33.439 31.823 0.374 0.000 1.009 266 V HN 0.767 nan 8.190 nan 0.000 0.431 267 S N 5.469 121.263 115.700 0.157 0.000 2.456 267 S HA 0.625 5.094 4.470 -0.000 0.000 0.316 267 S C 0.242 174.918 174.600 0.126 0.000 1.089 267 S CA -0.583 57.690 58.200 0.121 0.000 1.101 267 S CB 0.976 64.209 63.200 0.055 0.000 0.995 267 S HN 0.712 nan 8.310 nan 0.000 0.468 268 M N 5.124 124.815 119.600 0.151 0.000 2.576 268 M HA 0.310 4.790 4.480 -0.000 0.000 0.322 268 M C -0.573 175.785 176.300 0.097 0.000 1.184 268 M CA -0.085 55.298 55.300 0.138 0.000 0.967 268 M CB 0.174 32.896 32.600 0.203 0.000 1.372 268 M HN 0.397 nan 8.290 nan 0.000 0.509 269 L N -0.387 120.871 121.223 0.059 0.000 2.452 269 L HA 0.121 4.461 4.340 -0.000 0.000 0.267 269 L C 1.396 178.272 176.870 0.009 0.000 1.188 269 L CA 0.218 55.069 54.840 0.018 0.000 0.821 269 L CB 0.630 42.685 42.059 -0.007 0.000 1.102 269 L HN 0.084 nan 8.230 nan 0.000 0.470 270 T N 0.485 115.035 114.554 -0.007 0.000 3.040 270 T HA 0.234 4.584 4.350 -0.000 0.000 0.266 270 T C 0.247 174.938 174.700 -0.016 0.000 1.005 270 T CA 0.083 62.178 62.100 -0.007 0.000 0.906 270 T CB 0.014 68.879 68.868 -0.006 0.000 1.082 270 T HN 0.508 nan 8.240 nan 0.000 0.531 271 K N 0.936 121.317 120.400 -0.032 0.000 2.495 271 K HA 0.455 4.775 4.320 -0.000 0.000 0.268 271 K C -1.007 175.551 176.600 -0.070 0.000 1.008 271 K CA -0.926 55.338 56.287 -0.037 0.000 0.882 271 K CB 2.067 34.547 32.500 -0.034 0.000 1.443 271 K HN 0.133 nan 8.250 nan 0.000 0.447 272 E N 1.277 121.433 120.200 -0.074 0.000 2.398 272 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 272 E C -0.844 175.615 176.600 -0.235 0.000 1.046 272 E CA -0.172 56.124 56.400 -0.172 0.000 0.908 272 E CB 0.674 30.316 29.700 -0.097 0.000 0.963 272 E HN 0.111 nan 8.360 nan 0.000 0.431 273 L N 4.409 125.375 121.223 -0.429 0.000 2.343 273 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 273 L C -1.690 174.719 176.870 -0.769 0.000 0.996 273 L CA -0.557 54.002 54.840 -0.469 0.000 0.831 273 L CB 0.426 42.249 42.059 -0.393 0.000 1.232 273 L HN 0.614 nan 8.230 nan 0.000 0.413 274 Y N 4.172 124.206 120.300 -0.444 0.000 2.393 274 Y HA 0.302 4.851 4.550 -0.000 0.000 0.341 274 Y C 0.509 176.101 175.900 -0.514 0.000 0.988 274 Y CA -0.515 57.279 58.100 -0.511 0.000 1.078 274 Y CB 1.615 39.628 38.460 -0.744 0.000 1.203 274 Y HN 0.436 nan 8.280 nan 0.000 0.453 275 F N 0.544 120.494 119.950 -0.000 0.000 2.558 275 F HA -0.010 4.517 4.527 0.000 0.000 0.298 275 F C 0.463 176.335 175.800 0.120 0.000 1.119 275 F CA -0.252 57.764 58.000 0.026 0.000 1.451 275 F CB -0.428 38.589 39.000 0.029 0.000 1.091 275 F HN 0.460 nan 8.300 nan 0.000 0.563 276 Y N -0.700 119.754 120.300 0.258 0.000 2.519 276 Y HA 0.599 5.149 4.550 -0.000 0.000 0.324 276 Y C 0.280 176.281 175.900 0.169 0.000 1.214 276 Y CA -1.740 56.452 58.100 0.153 0.000 1.260 276 Y CB 0.364 38.874 38.460 0.082 0.000 1.311 276 Y HN 0.036 nan 8.280 nan 0.000 0.505 277 H N 0.000 119.179 119.070 0.182 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 277 H CA 0.000 56.092 56.048 0.073 0.000 1.023 277 H CB 0.000 29.770 29.762 0.013 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496