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 1fwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.196 122.386 120.200 -0.017 0.000 2.271 2 E HA -0.131 4.219 4.350 0.000 0.000 0.223 2 E C -1.001 175.590 176.600 -0.016 0.000 1.223 2 E CA 0.459 56.850 56.400 -0.015 0.000 0.704 2 E CB -1.700 27.993 29.700 -0.013 0.000 1.194 2 E HN 0.475 nan 8.360 nan 0.000 0.375 3 L N 1.011 122.223 121.223 -0.018 0.000 2.418 3 L HA 0.164 4.504 4.340 0.000 0.000 0.274 3 L C 1.421 178.282 176.870 -0.014 0.000 1.135 3 L CA 0.239 55.068 54.840 -0.020 0.000 0.870 3 L CB 0.152 42.197 42.059 -0.024 0.000 1.154 3 L HN 0.284 nan 8.230 nan 0.000 0.462 4 T N 0.341 114.887 114.554 -0.013 0.000 2.788 4 T HA 0.216 4.566 4.350 0.000 0.000 0.287 4 T C -1.797 172.899 174.700 -0.007 0.000 1.007 4 T CA -1.620 60.475 62.100 -0.009 0.000 1.005 4 T CB 1.066 69.929 68.868 -0.007 0.000 1.012 4 T HN 0.320 nan 8.240 nan 0.000 0.530 5 P HA -0.103 nan 4.420 nan 0.000 0.217 5 P C 1.780 179.080 177.300 -0.001 0.000 1.150 5 P CA 0.952 64.051 63.100 -0.001 0.000 0.832 5 P CB -0.036 31.665 31.700 0.001 0.000 0.787 6 R N 0.367 120.866 120.500 -0.001 0.000 2.115 6 R HA -0.087 4.253 4.340 0.000 0.000 0.230 6 R C 1.633 177.930 176.300 -0.005 0.000 1.111 6 R CA 1.475 57.575 56.100 0.000 0.000 0.976 6 R CB -1.089 29.213 30.300 0.002 0.000 0.870 6 R HN 0.220 nan 8.270 nan 0.000 0.445 7 E N 1.146 121.339 120.200 -0.012 0.000 2.107 7 E HA -0.069 4.281 4.350 0.000 0.000 0.191 7 E C 1.882 178.469 176.600 -0.022 0.000 0.982 7 E CA 1.023 57.409 56.400 -0.024 0.000 0.809 7 E CB 0.111 29.792 29.700 -0.032 0.000 0.756 7 E HN 0.389 nan 8.360 nan 0.000 0.459 8 K N 0.666 121.058 120.400 -0.014 0.000 2.148 8 K HA -0.144 4.177 4.320 0.000 0.000 0.204 8 K C 1.745 178.348 176.600 0.004 0.000 1.050 8 K CA 1.188 57.471 56.287 -0.008 0.000 0.942 8 K CB -0.013 32.484 32.500 -0.004 0.000 0.724 8 K HN 0.011 nan 8.250 nan 0.000 0.446 9 D N 1.161 121.564 120.400 0.006 0.000 2.097 9 D HA -0.127 4.513 4.640 0.000 0.000 0.195 9 D C 1.658 177.970 176.300 0.021 0.000 0.989 9 D CA 1.181 55.189 54.000 0.013 0.000 0.827 9 D CB 0.207 41.013 40.800 0.011 0.000 0.966 9 D HN -0.077 nan 8.370 nan 0.000 0.456 10 K N 0.098 120.507 120.400 0.015 0.000 2.280 10 K HA -0.062 4.258 4.320 0.000 0.000 0.202 10 K C 2.228 178.860 176.600 0.053 0.000 1.047 10 K CA 0.214 56.516 56.287 0.026 0.000 0.942 10 K CB -0.287 32.215 32.500 0.003 0.000 0.739 10 K HN 0.337 nan 8.250 nan 0.000 0.457 11 L N 0.707 121.951 121.223 0.035 0.000 2.201 11 L HA -0.114 4.226 4.340 0.000 0.000 0.212 11 L C 2.387 179.334 176.870 0.128 0.000 1.105 11 L CA 0.490 55.370 54.840 0.067 0.000 0.775 11 L CB -0.260 41.811 42.059 0.020 0.000 0.913 11 L HN 0.145 nan 8.230 nan 0.000 0.440 12 L N -0.705 120.566 121.223 0.079 0.000 2.072 12 L HA -0.212 4.128 4.340 0.000 0.000 0.205 12 L C 2.436 179.346 176.870 0.067 0.000 1.079 12 L CA 0.941 55.819 54.840 0.064 0.000 0.752 12 L CB 0.007 42.089 42.059 0.038 0.000 0.906 12 L HN 0.192 nan 8.230 nan 0.000 0.436 13 L N -0.571 120.696 121.223 0.073 0.000 2.017 13 L HA -0.225 4.115 4.340 0.000 0.000 0.208 13 L C 2.255 179.177 176.870 0.086 0.000 1.073 13 L CA 1.893 56.769 54.840 0.060 0.000 0.745 13 L CB -0.909 41.183 42.059 0.055 0.000 0.894 13 L HN 0.329 nan 8.230 nan 0.000 0.432 14 F N 0.171 120.111 119.950 -0.016 0.000 2.065 14 F HA -0.280 4.247 4.527 0.000 0.000 0.298 14 F C 2.295 178.089 175.800 -0.011 0.000 1.112 14 F CA 2.456 60.448 58.000 -0.015 0.000 1.212 14 F CB -0.822 38.167 39.000 -0.018 0.000 0.975 14 F HN 0.113 nan 8.300 nan 0.000 0.476 15 T N 0.678 115.279 114.554 0.078 0.000 2.746 15 T HA -0.159 4.191 4.350 0.000 0.000 0.267 15 T C 2.202 176.844 174.700 -0.097 0.000 1.039 15 T CA 1.343 63.421 62.100 -0.038 0.000 1.142 15 T CB -0.893 68.018 68.868 0.071 0.000 0.866 15 T HN 0.398 nan 8.240 nan 0.000 0.444 16 A N 1.444 124.232 122.820 -0.053 0.000 1.933 16 A HA 0.145 4.465 4.320 0.000 0.000 0.218 16 A C 2.617 180.142 177.584 -0.097 0.000 1.175 16 A CA 1.773 53.775 52.037 -0.058 0.000 0.628 16 A CB -0.994 17.985 19.000 -0.036 0.000 0.814 16 A HN 0.519 nan 8.150 nan 0.000 0.444 17 A N -0.458 122.281 122.820 -0.135 0.000 1.968 17 A HA 0.078 4.398 4.320 0.000 0.000 0.217 17 A C 2.090 179.550 177.584 -0.206 0.000 1.169 17 A CA 1.183 53.127 52.037 -0.156 0.000 0.638 17 A CB -0.476 18.432 19.000 -0.152 0.000 0.812 17 A HN 0.468 nan 8.150 nan 0.000 0.446 18 L N -0.412 120.633 121.223 -0.298 0.000 2.083 18 L HA -0.156 4.184 4.340 0.000 0.000 0.209 18 L C 2.485 179.267 176.870 -0.145 0.000 1.083 18 L CA 0.977 55.657 54.840 -0.267 0.000 0.752 18 L CB -0.586 41.293 42.059 -0.301 0.000 0.899 18 L HN 0.264 nan 8.230 nan 0.000 0.433 19 V N 0.165 120.010 119.914 -0.116 0.000 2.261 19 V HA -0.298 3.822 4.120 0.000 0.000 0.246 19 V C 2.788 178.842 176.094 -0.065 0.000 1.047 19 V CA 1.918 64.174 62.300 -0.073 0.000 1.015 19 V CB -1.052 30.737 31.823 -0.057 0.000 0.642 19 V HN 0.477 nan 8.190 nan 0.000 0.446 20 A N -0.359 122.418 122.820 -0.071 0.000 1.902 20 A HA -0.294 4.026 4.320 0.000 0.000 0.217 20 A C 2.304 179.854 177.584 -0.057 0.000 1.181 20 A CA 2.078 54.078 52.037 -0.060 0.000 0.623 20 A CB -0.627 18.334 19.000 -0.066 0.000 0.818 20 A HN 0.645 nan 8.150 nan 0.000 0.443 21 E N -0.326 119.832 120.200 -0.071 0.000 2.097 21 E HA -0.262 4.088 4.350 0.000 0.000 0.196 21 E C 2.243 178.814 176.600 -0.049 0.000 1.000 21 E CA 1.481 57.844 56.400 -0.061 0.000 0.804 21 E CB -0.108 29.543 29.700 -0.082 0.000 0.740 21 E HN 0.614 nan 8.360 nan 0.000 0.454 22 R N -0.297 120.172 120.500 -0.051 0.000 2.090 22 R HA -0.015 4.325 4.340 0.000 0.000 0.228 22 R C 2.584 178.866 176.300 -0.030 0.000 1.110 22 R CA 1.235 57.312 56.100 -0.038 0.000 0.973 22 R CB -0.056 30.221 30.300 -0.038 0.000 0.869 22 R HN 0.113 nan 8.270 nan 0.000 0.440 23 R N 0.175 120.656 120.500 -0.031 0.000 2.092 23 R HA -0.094 4.246 4.340 0.000 0.000 0.231 23 R C 2.190 178.476 176.300 -0.022 0.000 1.119 23 R CA 0.915 57.000 56.100 -0.024 0.000 0.970 23 R CB -0.362 29.924 30.300 -0.024 0.000 0.864 23 R HN 0.108 nan 8.270 nan 0.000 0.440 24 L N 0.829 122.036 121.223 -0.027 0.000 2.093 24 L HA -0.042 4.298 4.340 0.000 0.000 0.208 24 L C 2.212 179.069 176.870 -0.021 0.000 1.085 24 L CA 1.729 56.554 54.840 -0.025 0.000 0.755 24 L CB -0.502 41.538 42.059 -0.031 0.000 0.904 24 L HN 0.106 nan 8.230 nan 0.000 0.435 25 A N -0.426 122.381 122.820 -0.021 0.000 1.933 25 A HA -0.193 4.127 4.320 0.000 0.000 0.218 25 A C 2.365 179.941 177.584 -0.014 0.000 1.175 25 A CA 1.575 53.602 52.037 -0.017 0.000 0.628 25 A CB -0.544 18.445 19.000 -0.017 0.000 0.814 25 A HN 0.504 nan 8.150 nan 0.000 0.444 26 R N -1.478 119.014 120.500 -0.014 0.000 2.280 26 R HA 0.074 4.414 4.340 0.000 0.000 0.207 26 R C 1.197 177.492 176.300 -0.010 0.000 1.043 26 R CA 0.647 56.741 56.100 -0.011 0.000 1.006 26 R CB -0.203 30.090 30.300 -0.011 0.000 0.885 26 R HN 0.771 nan 8.270 nan 0.000 0.467 27 G N 0.917 109.710 108.800 -0.011 0.000 2.130 27 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 27 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 27 G C -0.011 174.883 174.900 -0.009 0.000 0.999 27 G CA -0.401 44.693 45.100 -0.010 0.000 0.686 27 G HN 0.112 nan 8.290 nan 0.000 0.515 28 L N -0.240 120.977 121.223 -0.011 0.000 2.421 28 L HA 0.457 4.797 4.340 0.000 0.000 0.263 28 L C 0.993 177.857 176.870 -0.009 0.000 1.122 28 L CA -0.601 54.233 54.840 -0.009 0.000 0.804 28 L CB 0.814 42.868 42.059 -0.009 0.000 1.150 28 L HN -0.005 nan 8.230 nan 0.000 0.457 29 K N 2.613 123.009 120.400 -0.006 0.000 2.285 29 K HA 0.373 4.693 4.320 0.000 0.000 0.286 29 K C -0.653 175.945 176.600 -0.003 0.000 1.072 29 K CA -0.341 55.943 56.287 -0.005 0.000 0.913 29 K CB 0.709 33.209 32.500 -0.001 0.000 1.067 29 K HN 0.391 nan 8.250 nan 0.000 0.479 30 L N 3.349 124.567 121.223 -0.008 0.000 2.467 30 L HA 0.002 4.342 4.340 0.000 0.000 0.270 30 L C 0.907 177.781 176.870 0.007 0.000 1.205 30 L CA -0.355 54.480 54.840 -0.009 0.000 0.828 30 L CB -0.034 42.011 42.059 -0.023 0.000 1.101 30 L HN 0.748 nan 8.230 nan 0.000 0.479 31 N N 0.505 119.213 118.700 0.014 0.000 2.566 31 N HA 0.000 4.740 4.740 0.000 0.000 0.299 31 N C 0.637 176.190 175.510 0.071 0.000 1.277 31 N CA -0.362 52.717 53.050 0.049 0.000 0.965 31 N CB 0.004 38.524 38.487 0.055 0.000 1.142 31 N HN 0.557 nan 8.380 nan 0.000 0.596 32 Y N 0.483 120.777 120.300 -0.009 0.000 2.070 32 Y HA 0.027 4.577 4.550 0.000 0.000 0.279 32 Y C -0.894 175.002 175.900 -0.008 0.000 1.134 32 Y CA 2.277 60.373 58.100 -0.008 0.000 1.113 32 Y CB -1.412 37.045 38.460 -0.005 0.000 0.981 32 Y HN 0.466 nan 8.280 nan 0.000 0.487 33 P HA -0.185 nan 4.420 nan 0.000 0.216 33 P C 0.881 178.072 177.300 -0.182 0.000 1.150 33 P CA 2.224 65.184 63.100 -0.233 0.000 0.837 33 P CB -0.066 31.615 31.700 -0.031 0.000 0.786 34 E N 0.044 120.183 120.200 -0.102 0.000 2.051 34 E HA -0.105 4.245 4.350 0.000 0.000 0.192 34 E C 2.373 178.911 176.600 -0.103 0.000 0.991 34 E CA 1.338 57.689 56.400 -0.083 0.000 0.799 34 E CB -0.435 29.236 29.700 -0.048 0.000 0.748 34 E HN 0.206 nan 8.360 nan 0.000 0.449 35 S N 0.421 116.052 115.700 -0.114 0.000 2.359 35 S HA -0.152 4.318 4.470 0.000 0.000 0.224 35 S C 2.223 176.741 174.600 -0.137 0.000 1.035 35 S CA 1.088 59.223 58.200 -0.108 0.000 1.018 35 S CB -0.231 62.919 63.200 -0.083 0.000 0.876 35 S HN 0.059 nan 8.310 nan 0.000 0.448 36 V N 2.011 121.788 119.914 -0.228 0.000 2.295 36 V HA -0.224 3.896 4.120 0.000 0.000 0.246 36 V C 2.636 178.656 176.094 -0.124 0.000 1.049 36 V CA 1.771 63.945 62.300 -0.211 0.000 1.024 36 V CB -1.247 30.363 31.823 -0.354 0.000 0.648 36 V HN 0.548 nan 8.190 nan 0.000 0.447 37 A N -0.405 122.341 122.820 -0.123 0.000 1.902 37 A HA -0.194 4.126 4.320 0.000 0.000 0.217 37 A C 2.174 179.729 177.584 -0.048 0.000 1.181 37 A CA 2.081 54.073 52.037 -0.075 0.000 0.623 37 A CB -0.576 18.377 19.000 -0.078 0.000 0.818 37 A HN 0.440 nan 8.150 nan 0.000 0.443 38 L N 0.033 121.222 121.223 -0.056 0.000 1.994 38 L HA -0.123 4.217 4.340 0.000 0.000 0.208 38 L C 2.313 179.191 176.870 0.014 0.000 1.071 38 L CA 1.870 56.691 54.840 -0.033 0.000 0.745 38 L CB -0.344 41.685 42.059 -0.050 0.000 0.892 38 L HN 0.458 nan 8.230 nan 0.000 0.431 39 I N -1.596 118.971 120.570 -0.004 0.000 2.315 39 I HA -0.250 3.920 4.170 0.000 0.000 0.248 39 I C 2.368 178.556 176.117 0.119 0.000 1.117 39 I CA 1.105 62.428 61.300 0.039 0.000 1.404 39 I CB -0.480 37.509 38.000 -0.018 0.000 1.071 39 I HN 0.184 nan 8.210 nan 0.000 0.419 40 S N 1.041 116.773 115.700 0.054 0.000 2.356 40 S HA -0.182 4.288 4.470 0.000 0.000 0.223 40 S C 2.310 176.952 174.600 0.071 0.000 1.032 40 S CA 1.460 59.692 58.200 0.053 0.000 1.005 40 S CB -0.402 62.806 63.200 0.014 0.000 0.867 40 S HN 0.548 nan 8.310 nan 0.000 0.449 41 A N 1.003 123.866 122.820 0.071 0.000 1.933 41 A HA -0.089 4.231 4.320 0.000 0.000 0.218 41 A C 1.894 179.534 177.584 0.093 0.000 1.175 41 A CA 1.502 53.587 52.037 0.080 0.000 0.628 41 A CB -0.881 18.151 19.000 0.054 0.000 0.814 41 A HN 0.518 nan 8.150 nan 0.000 0.444 42 F N 0.802 120.749 119.950 -0.005 0.000 2.095 42 F HA -0.196 4.331 4.527 0.000 0.000 0.298 42 F C 1.892 177.690 175.800 -0.003 0.000 1.104 42 F CA 1.926 59.925 58.000 -0.002 0.000 1.232 42 F CB -0.277 38.721 39.000 -0.004 0.000 0.987 42 F HN 0.190 nan 8.300 nan 0.000 0.475 43 I N 0.018 120.565 120.570 -0.038 0.000 2.226 43 I HA -0.350 3.820 4.170 0.000 0.000 0.245 43 I C 2.474 178.469 176.117 -0.203 0.000 1.100 43 I CA 1.498 62.717 61.300 -0.136 0.000 1.374 43 I CB -0.474 37.559 38.000 0.055 0.000 1.057 43 I HN 0.237 nan 8.210 nan 0.000 0.413 44 M N -0.165 119.356 119.600 -0.132 0.000 2.159 44 M HA -0.187 4.293 4.480 0.000 0.000 0.263 44 M C 2.092 178.261 176.300 -0.218 0.000 1.063 44 M CA 1.519 56.724 55.300 -0.159 0.000 1.110 44 M CB -0.408 32.153 32.600 -0.066 0.000 1.374 44 M HN 0.147 nan 8.290 nan 0.000 0.411 45 E N 0.093 120.173 120.200 -0.199 0.000 2.208 45 E HA -0.047 4.303 4.350 0.000 0.000 0.193 45 E C 2.110 178.543 176.600 -0.279 0.000 0.988 45 E CA 1.170 57.452 56.400 -0.197 0.000 0.828 45 E CB -0.494 29.125 29.700 -0.134 0.000 0.763 45 E HN 0.579 nan 8.360 nan 0.000 0.478 46 G N 1.281 109.845 108.800 -0.394 0.000 2.402 46 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 46 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 46 G C 1.742 176.450 174.900 -0.320 0.000 1.162 46 G CA 1.116 45.995 45.100 -0.368 0.000 0.777 46 G HN 0.388 nan 8.290 nan 0.000 0.539 47 A N 0.730 123.248 122.820 -0.503 0.000 1.933 47 A HA -0.009 4.311 4.320 0.000 0.000 0.218 47 A C 2.333 179.617 177.584 -0.500 0.000 1.175 47 A CA 2.109 53.601 52.037 -0.908 0.000 0.628 47 A CB -0.385 17.644 19.000 -1.618 0.000 0.814 47 A HN 0.305 nan 8.150 nan 0.000 0.444 48 R N 0.574 120.868 120.500 -0.343 0.000 2.096 48 R HA -0.120 4.220 4.340 0.000 0.000 0.235 48 R C 1.085 177.296 176.300 -0.149 0.000 1.127 48 R CA 1.976 57.950 56.100 -0.211 0.000 0.968 48 R CB -0.674 29.527 30.300 -0.165 0.000 0.861 48 R HN 0.461 nan 8.270 nan 0.000 0.440 49 D N -1.238 119.073 120.400 -0.147 0.000 2.269 49 D HA 0.058 4.698 4.640 0.000 0.000 0.208 49 D C 0.895 177.158 176.300 -0.060 0.000 0.963 49 D CA 1.510 55.455 54.000 -0.092 0.000 0.864 49 D CB 0.124 40.869 40.800 -0.091 0.000 0.936 49 D HN 0.507 nan 8.370 nan 0.000 0.505 50 G N 0.533 109.292 108.800 -0.067 0.000 2.148 50 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 50 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 50 G C 0.242 175.183 174.900 0.068 0.000 0.993 50 G CA -0.345 44.761 45.100 0.010 0.000 0.661 50 G HN 0.237 nan 8.290 nan 0.000 0.518 51 K N 1.262 121.691 120.400 0.048 0.000 2.319 51 K HA 0.444 4.764 4.320 0.000 0.000 0.265 51 K C 1.240 177.986 176.600 0.243 0.000 1.000 51 K CA 0.475 56.820 56.287 0.098 0.000 0.943 51 K CB 0.761 33.288 32.500 0.045 0.000 0.950 51 K HN 0.513 nan 8.250 nan 0.000 0.485 52 S N 0.176 115.975 115.700 0.165 0.000 2.614 52 S HA 0.062 4.532 4.470 0.000 0.000 0.265 52 S C 1.432 176.098 174.600 0.110 0.000 1.303 52 S CA -0.965 57.304 58.200 0.115 0.000 1.000 52 S CB 1.189 64.412 63.200 0.038 0.000 0.935 52 S HN 0.336 nan 8.310 nan 0.000 0.551 53 V N 1.770 121.621 119.914 -0.106 0.000 2.287 53 V HA -0.193 3.927 4.120 0.000 0.000 0.248 53 V C 2.973 179.070 176.094 0.006 0.000 1.053 53 V CA 2.448 64.678 62.300 -0.116 0.000 1.027 53 V CB -1.730 29.926 31.823 -0.278 0.000 0.646 53 V HN 1.038 nan 8.190 nan 0.000 0.447 54 A N -0.544 122.273 122.820 -0.005 0.000 1.917 54 A HA -0.253 4.067 4.320 0.000 0.000 0.219 54 A C 2.480 180.101 177.584 0.061 0.000 1.182 54 A CA 2.502 54.555 52.037 0.027 0.000 0.633 54 A CB -0.779 18.230 19.000 0.016 0.000 0.819 54 A HN 0.528 nan 8.150 nan 0.000 0.448 55 S N -0.180 115.563 115.700 0.072 0.000 2.356 55 S HA -0.100 4.370 4.470 0.000 0.000 0.223 55 S C 1.832 176.510 174.600 0.129 0.000 1.032 55 S CA 1.527 59.783 58.200 0.095 0.000 1.005 55 S CB -0.486 62.768 63.200 0.090 0.000 0.867 55 S HN 0.512 nan 8.310 nan 0.000 0.449 56 L N 0.994 122.300 121.223 0.139 0.000 2.083 56 L HA -0.090 4.250 4.340 0.000 0.000 0.209 56 L C 2.454 179.421 176.870 0.161 0.000 1.083 56 L CA 1.045 55.986 54.840 0.168 0.000 0.752 56 L CB -0.581 41.578 42.059 0.166 0.000 0.899 56 L HN 0.344 nan 8.230 nan 0.000 0.433 57 M N -0.725 118.944 119.600 0.116 0.000 2.267 57 M HA -0.218 4.262 4.480 0.000 0.000 0.263 57 M C 2.077 178.434 176.300 0.095 0.000 1.063 57 M CA 1.458 56.811 55.300 0.089 0.000 1.090 57 M CB -0.251 32.394 32.600 0.074 0.000 1.392 57 M HN 0.200 nan 8.290 nan 0.000 0.422 58 E N 0.830 121.103 120.200 0.122 0.000 2.065 58 E HA -0.068 4.282 4.350 0.000 0.000 0.191 58 E C 1.586 178.305 176.600 0.198 0.000 0.960 58 E CA 1.147 57.632 56.400 0.142 0.000 0.824 58 E CB -0.077 29.712 29.700 0.149 0.000 0.793 58 E HN 0.398 nan 8.360 nan 0.000 0.459 59 E N -0.070 120.278 120.200 0.248 0.000 2.160 59 E HA -0.147 4.203 4.350 0.000 0.000 0.195 59 E C 1.835 178.573 176.600 0.229 0.000 0.991 59 E CA 0.910 57.503 56.400 0.323 0.000 0.810 59 E CB -0.291 29.651 29.700 0.403 0.000 0.742 59 E HN 0.443 nan 8.360 nan 0.000 0.466 60 G N 0.951 109.881 108.800 0.217 0.000 2.559 60 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 60 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 60 G C 1.378 176.224 174.900 -0.090 0.000 1.126 60 G CA 0.058 45.221 45.100 0.104 0.000 0.778 60 G HN 0.144 nan 8.290 nan 0.000 0.543 61 R N -0.277 120.111 120.500 -0.186 0.000 2.310 61 R HA 0.138 4.478 4.340 0.000 0.000 0.202 61 R C 0.357 176.296 176.300 -0.603 0.000 0.933 61 R CA 0.171 56.043 56.100 -0.379 0.000 1.054 61 R CB 0.161 30.203 30.300 -0.429 0.000 0.985 61 R HN 0.380 nan 8.270 nan 0.000 0.489 62 H N -0.529 118.481 119.070 -0.099 0.000 2.510 62 H HA 0.181 4.737 4.556 0.000 0.000 0.266 62 H C 1.095 176.297 175.328 -0.210 0.000 1.146 62 H CA -0.110 55.867 56.048 -0.118 0.000 0.993 62 H CB 0.831 30.548 29.762 -0.076 0.000 1.727 62 H HN -0.069 nan 8.280 nan 0.000 0.590 63 V N 0.122 119.899 119.914 -0.230 0.000 2.492 63 V HA 0.068 4.188 4.120 0.000 0.000 0.241 63 V C 0.941 176.934 176.094 -0.168 0.000 1.041 63 V CA 0.998 63.109 62.300 -0.315 0.000 1.057 63 V CB 0.469 32.030 31.823 -0.436 0.000 0.711 63 V HN 0.144 nan 8.190 nan 0.000 0.468 64 L N 0.300 121.448 121.223 -0.126 0.000 2.381 64 L HA 0.542 4.882 4.340 0.000 0.000 0.268 64 L C -0.023 176.812 176.870 -0.058 0.000 0.997 64 L CA -0.311 54.481 54.840 -0.079 0.000 0.818 64 L CB 2.321 44.337 42.059 -0.072 0.000 1.310 64 L HN 0.249 nan 8.230 nan 0.000 0.416 65 T N -2.281 112.252 114.554 -0.036 0.000 2.923 65 T HA 0.330 4.680 4.350 0.000 0.000 0.281 65 T C 0.865 175.555 174.700 -0.017 0.000 0.995 65 T CA -0.708 61.379 62.100 -0.021 0.000 0.985 65 T CB 1.693 70.556 68.868 -0.007 0.000 1.114 65 T HN 0.638 nan 8.240 nan 0.000 0.548 66 R N 0.515 121.009 120.500 -0.009 0.000 2.152 66 R HA -0.095 4.245 4.340 0.000 0.000 0.232 66 R C 2.040 178.338 176.300 -0.003 0.000 1.117 66 R CA 1.648 57.745 56.100 -0.004 0.000 0.981 66 R CB -0.137 30.162 30.300 -0.001 0.000 0.870 66 R HN 0.859 nan 8.270 nan 0.000 0.451 67 E N -0.163 120.035 120.200 -0.004 0.000 2.489 67 E HA -0.136 4.214 4.350 0.000 0.000 0.193 67 E C 0.699 177.296 176.600 -0.006 0.000 1.057 67 E CA 0.543 56.940 56.400 -0.004 0.000 0.866 67 E CB 0.282 29.980 29.700 -0.003 0.000 0.916 67 E HN 0.510 nan 8.360 nan 0.000 0.500 68 Q N 0.818 120.612 119.800 -0.010 0.000 2.282 68 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 68 Q C 0.644 176.637 176.000 -0.012 0.000 0.878 68 Q CA 0.075 55.870 55.803 -0.013 0.000 0.944 68 Q CB 1.463 30.188 28.738 -0.021 0.000 1.100 68 Q HN 0.257 nan 8.270 nan 0.000 0.509 69 V N -3.231 116.679 119.914 -0.006 0.000 3.046 69 V HA 0.521 4.641 4.120 0.000 0.000 0.316 69 V C -0.081 176.017 176.094 0.007 0.000 1.104 69 V CA -1.329 60.971 62.300 0.000 0.000 1.006 69 V CB 1.722 33.547 31.823 0.003 0.000 1.058 69 V HN 0.022 nan 8.190 nan 0.000 0.440 70 M N 1.607 121.216 119.600 0.014 0.000 2.232 70 M HA 0.266 4.746 4.480 0.000 0.000 0.321 70 M C 0.503 176.813 176.300 0.017 0.000 1.101 70 M CA 0.278 55.587 55.300 0.016 0.000 1.181 70 M CB 0.208 32.821 32.600 0.022 0.000 1.432 70 M HN 0.946 nan 8.290 nan 0.000 0.457 71 E N 0.332 120.539 120.200 0.012 0.000 2.414 71 E HA 0.119 4.469 4.350 0.000 0.000 0.263 71 E C 0.954 177.561 176.600 0.012 0.000 1.000 71 E CA 0.944 57.350 56.400 0.010 0.000 0.914 71 E CB 0.291 29.994 29.700 0.005 0.000 0.948 71 E HN 0.794 nan 8.360 nan 0.000 0.444 72 G N 2.616 111.423 108.800 0.011 0.000 2.267 72 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 72 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 72 G C 0.940 175.854 174.900 0.022 0.000 0.998 72 G CA 0.300 45.405 45.100 0.009 0.000 0.620 72 G HN 0.491 nan 8.290 nan 0.000 0.529 73 V N 1.988 121.925 119.914 0.040 0.000 2.343 73 V HA -0.123 3.997 4.120 0.000 0.000 0.247 73 V C 0.774 176.915 176.094 0.078 0.000 1.051 73 V CA 2.839 65.186 62.300 0.079 0.000 1.036 73 V CB -1.066 30.806 31.823 0.082 0.000 0.654 73 V HN 0.412 nan 8.190 nan 0.000 0.451 74 P HA -0.135 nan 4.420 nan 0.000 0.216 74 P C 1.379 178.703 177.300 0.040 0.000 1.150 74 P CA 1.238 64.359 63.100 0.035 0.000 0.837 74 P CB 0.013 31.723 31.700 0.018 0.000 0.786 75 E N -1.507 118.712 120.200 0.032 0.000 2.285 75 E HA 0.001 4.351 4.350 0.000 0.000 0.194 75 E C 1.704 178.320 176.600 0.027 0.000 0.997 75 E CA 0.854 57.268 56.400 0.024 0.000 0.845 75 E CB -0.699 29.007 29.700 0.010 0.000 0.782 75 E HN 0.294 nan 8.360 nan 0.000 0.491 76 M N -0.220 119.404 119.600 0.041 0.000 2.595 76 M HA 0.127 4.607 4.480 0.000 0.000 0.248 76 M C 0.041 176.424 176.300 0.138 0.000 1.119 76 M CA 0.667 55.983 55.300 0.026 0.000 1.079 76 M CB 0.468 33.045 32.600 -0.039 0.000 1.472 76 M HN -0.053 nan 8.290 nan 0.000 0.501 77 I N 1.453 122.107 120.570 0.139 0.000 2.833 77 I HA 0.166 4.336 4.170 0.000 0.000 0.286 77 I C -1.652 174.511 176.117 0.076 0.000 1.287 77 I CA -1.315 60.068 61.300 0.139 0.000 1.046 77 I CB 0.868 38.937 38.000 0.115 0.000 1.612 77 I HN -0.092 nan 8.210 nan 0.000 0.585 78 P HA -0.087 nan 4.420 nan 0.000 0.225 78 P C -0.386 176.958 177.300 0.072 0.000 1.148 78 P CA 1.286 64.425 63.100 0.066 0.000 0.779 78 P CB -0.048 31.691 31.700 0.066 0.000 0.780 79 D N -2.371 118.054 120.400 0.043 0.000 2.694 79 D HA 0.466 5.106 4.640 0.000 0.000 0.260 79 D C -1.317 174.968 176.300 -0.026 0.000 1.250 79 D CA -0.794 53.196 54.000 -0.018 0.000 0.763 79 D CB 0.325 41.086 40.800 -0.066 0.000 1.311 79 D HN -0.182 nan 8.370 nan 0.000 0.420 80 I N 0.089 120.620 120.570 -0.065 0.000 2.619 80 I HA 0.356 4.526 4.170 0.000 0.000 0.292 80 I C -1.084 175.003 176.117 -0.050 0.000 1.100 80 I CA -0.602 60.673 61.300 -0.041 0.000 1.043 80 I CB 2.068 40.049 38.000 -0.031 0.000 1.239 80 I HN 0.363 nan 8.210 nan 0.000 0.420 81 Q N 4.503 124.288 119.800 -0.025 0.000 2.372 81 Q HA 0.800 5.140 4.340 0.000 0.000 0.273 81 Q C -1.547 174.458 176.000 0.010 0.000 1.078 81 Q CA -0.745 55.050 55.803 -0.014 0.000 0.806 81 Q CB 3.768 32.497 28.738 -0.015 0.000 1.332 81 Q HN 0.416 nan 8.270 nan 0.000 0.435 82 V N 1.182 121.112 119.914 0.028 0.000 3.098 82 V HA 0.349 4.469 4.120 0.000 0.000 0.294 82 V C -1.774 174.360 176.094 0.066 0.000 1.351 82 V CA -0.428 61.895 62.300 0.038 0.000 0.999 82 V CB 2.449 34.292 31.823 0.033 0.000 1.104 82 V HN 0.804 nan 8.190 nan 0.000 0.438 83 E N 3.287 123.526 120.200 0.064 0.000 2.221 83 E HA 0.865 5.215 4.350 0.000 0.000 0.268 83 E C -0.572 176.072 176.600 0.074 0.000 0.933 83 E CA -0.541 55.919 56.400 0.100 0.000 0.809 83 E CB 2.373 32.119 29.700 0.076 0.000 1.190 83 E HN 1.067 nan 8.360 nan 0.000 0.406 84 A N 1.084 123.970 122.820 0.110 0.000 2.610 84 A HA 0.489 4.809 4.320 0.000 0.000 0.291 84 A C -0.897 176.697 177.584 0.016 0.000 1.086 84 A CA -0.768 51.252 52.037 -0.028 0.000 0.677 84 A CB 1.652 20.526 19.000 -0.210 0.000 1.278 84 A HN 0.425 nan 8.150 nan 0.000 0.414 85 T N 2.001 116.518 114.554 -0.062 0.000 2.738 85 T HA 0.475 4.825 4.350 0.000 0.000 0.294 85 T C -0.387 174.269 174.700 -0.073 0.000 0.914 85 T CA 0.715 62.816 62.100 0.002 0.000 1.052 85 T CB -0.937 67.919 68.868 -0.020 0.000 0.897 85 T HN 0.310 nan 8.240 nan 0.000 0.522 86 F N 3.339 123.275 119.950 -0.022 0.000 2.362 86 F HA 0.320 4.847 4.527 0.000 0.000 0.311 86 F C -1.072 174.716 175.800 -0.020 0.000 1.161 86 F CA -2.425 55.561 58.000 -0.023 0.000 1.085 86 F CB 0.346 39.334 39.000 -0.019 0.000 1.311 86 F HN 0.344 nan 8.300 nan 0.000 0.524 87 P HA -0.141 nan 4.420 nan 0.000 0.219 87 P C 0.041 177.390 177.300 0.083 0.000 1.146 87 P CA 1.350 64.503 63.100 0.089 0.000 0.808 87 P CB -0.024 31.719 31.700 0.072 0.000 0.779 88 D N -1.343 119.122 120.400 0.108 0.000 2.587 88 D HA 0.291 4.931 4.640 0.000 0.000 0.233 88 D C 0.901 177.239 176.300 0.063 0.000 1.213 88 D CA -0.245 53.791 54.000 0.060 0.000 0.827 88 D CB -0.569 40.245 40.800 0.023 0.000 1.006 88 D HN 0.117 nan 8.370 nan 0.000 0.490 89 G N 0.032 108.889 108.800 0.094 0.000 2.728 89 G HA2 -0.176 3.784 3.960 0.000 0.000 0.294 89 G HA3 -0.176 3.784 3.960 0.000 0.000 0.294 89 G C -0.383 174.605 174.900 0.147 0.000 1.342 89 G CA -0.486 44.666 45.100 0.087 0.000 0.866 89 G HN 0.260 nan 8.290 nan 0.000 0.534 90 S N 1.344 117.110 115.700 0.110 0.000 2.549 90 S HA 0.523 4.993 4.470 0.000 0.000 0.286 90 S C 0.296 174.965 174.600 0.115 0.000 1.314 90 S CA 0.079 58.363 58.200 0.140 0.000 1.062 90 S CB 0.892 64.139 63.200 0.079 0.000 0.865 90 S HN 0.662 nan 8.310 nan 0.000 0.498 91 K N 1.293 121.799 120.400 0.177 0.000 2.536 91 K HA 0.447 4.767 4.320 0.000 0.000 0.269 91 K C -1.298 175.353 176.600 0.085 0.000 0.965 91 K CA -0.853 55.429 56.287 -0.008 0.000 0.860 91 K CB 1.853 34.098 32.500 -0.425 0.000 1.423 91 K HN 0.438 nan 8.250 nan 0.000 0.438 92 L N 1.258 122.486 121.223 0.008 0.000 2.282 92 L HA 0.447 4.787 4.340 0.000 0.000 0.288 92 L C -1.136 175.752 176.870 0.029 0.000 1.033 92 L CA -0.492 54.372 54.840 0.040 0.000 0.807 92 L CB 1.532 43.600 42.059 0.016 0.000 1.209 92 L HN 0.314 nan 8.230 nan 0.000 0.423 93 V N 4.217 124.177 119.914 0.075 0.000 2.398 93 V HA 0.538 4.658 4.120 0.000 0.000 0.286 93 V C 0.005 176.106 176.094 0.012 0.000 1.026 93 V CA -0.399 61.940 62.300 0.064 0.000 0.868 93 V CB 1.591 33.499 31.823 0.142 0.000 0.982 93 V HN 0.870 nan 8.190 nan 0.000 0.443 94 T N 4.499 119.032 114.554 -0.035 0.000 2.786 94 T HA 0.530 4.880 4.350 0.000 0.000 0.283 94 T C -0.414 174.163 174.700 -0.204 0.000 0.992 94 T CA -0.362 61.652 62.100 -0.142 0.000 0.954 94 T CB 1.495 70.252 68.868 -0.185 0.000 0.934 94 T HN 0.338 nan 8.240 nan 0.000 0.440 95 V N 5.259 125.049 119.914 -0.207 0.000 2.334 95 V HA 0.316 4.436 4.120 0.000 0.000 0.281 95 V C -0.009 175.951 176.094 -0.224 0.000 1.016 95 V CA -0.968 61.246 62.300 -0.144 0.000 0.832 95 V CB 0.609 32.404 31.823 -0.045 0.000 0.999 95 V HN 0.834 nan 8.190 nan 0.000 0.439 96 H N 4.982 124.056 119.070 0.005 0.000 2.548 96 H HA 0.274 4.830 4.556 0.000 0.000 0.331 96 H C 0.468 175.789 175.328 -0.012 0.000 1.093 96 H CA -0.249 55.800 56.048 0.001 0.000 1.367 96 H CB 0.827 30.590 29.762 0.003 0.000 1.455 96 H HN 0.678 nan 8.280 nan 0.000 0.519 97 N N 2.663 121.423 118.700 0.100 0.000 2.669 97 N HA -0.146 4.594 4.740 0.000 0.000 0.266 97 N C -1.693 173.814 175.510 -0.004 0.000 1.024 97 N CA 0.233 53.309 53.050 0.043 0.000 0.766 97 N CB -0.533 37.980 38.487 0.043 0.000 0.898 97 N HN 0.576 nan 8.380 nan 0.000 0.548 98 P HA -0.113 nan 4.420 nan 0.000 0.218 98 P C 0.670 177.921 177.300 -0.083 0.000 1.148 98 P CA 1.132 64.193 63.100 -0.064 0.000 0.822 98 P CB 0.404 32.073 31.700 -0.052 0.000 0.784 99 I N 0.672 121.213 120.570 -0.048 0.000 2.330 99 I HA 0.301 4.472 4.170 0.000 0.000 0.289 99 I C 0.575 176.675 176.117 -0.029 0.000 1.001 99 I CA -0.862 60.412 61.300 -0.043 0.000 1.193 99 I CB 1.069 39.055 38.000 -0.023 0.000 1.345 99 I HN -0.204 nan 8.210 nan 0.000 0.461 100 I N 0.000 120.549 120.570 -0.035 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 100 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494