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 3fov_1_A DATA FIRST_RESID 23 DATA SEQUENCE SAEASAADYL ERQGYRILAR RFKTRCGEID LVAQRDALVA FVEVKARXXX DATA SEQUENCE XXXAYAVTPR QQSRIVAAAE AWLSRHPEHA XSELRFDAIL IAPNTAPRHL DATA SEQUENCE PGAFDATP 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.593 174.600 -0.011 0.000 1.055 23 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 23 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 24 A N 1.389 124.200 122.820 -0.016 0.000 1.933 24 A HA 0.022 4.342 4.320 0.001 0.000 0.218 24 A C 1.726 179.292 177.584 -0.030 0.000 1.175 24 A CA 2.061 54.082 52.037 -0.027 0.000 0.628 24 A CB -0.748 18.235 19.000 -0.029 0.000 0.814 24 A HN 0.614 nan 8.150 nan 0.000 0.444 25 E N -0.318 119.870 120.200 -0.019 0.000 2.072 25 E HA -0.009 4.342 4.350 0.001 0.000 0.191 25 E C 2.240 178.831 176.600 -0.016 0.000 0.985 25 E CA 1.227 57.616 56.400 -0.018 0.000 0.801 25 E CB -0.311 29.387 29.700 -0.004 0.000 0.750 25 E HN 0.566 nan 8.360 nan 0.000 0.452 26 A N 0.085 122.900 122.820 -0.008 0.000 1.898 26 A HA -0.200 4.121 4.320 0.001 0.000 0.216 26 A C 2.262 179.845 177.584 -0.002 0.000 1.181 26 A CA 1.824 53.858 52.037 -0.004 0.000 0.620 26 A CB -0.860 18.141 19.000 0.001 0.000 0.819 26 A HN 0.279 nan 8.150 nan 0.000 0.442 27 S N -0.167 115.529 115.700 -0.007 0.000 2.353 27 S HA -0.099 4.371 4.470 0.001 0.000 0.222 27 S C 2.222 176.825 174.600 0.006 0.000 1.035 27 S CA 1.816 60.014 58.200 -0.003 0.000 1.025 27 S CB -0.572 62.615 63.200 -0.021 0.000 0.902 27 S HN 0.878 nan 8.310 nan 0.000 0.440 28 A N 1.521 124.324 122.820 -0.028 0.000 1.883 28 A HA 0.113 4.434 4.320 0.001 0.000 0.217 28 A C 2.519 180.096 177.584 -0.012 0.000 1.186 28 A CA 2.158 54.167 52.037 -0.046 0.000 0.624 28 A CB -1.517 17.433 19.000 -0.083 0.000 0.822 28 A HN 0.849 nan 8.150 nan 0.000 0.444 29 A N -0.251 122.554 122.820 -0.025 0.000 1.898 29 A HA -0.154 4.167 4.320 0.001 0.000 0.216 29 A C 1.787 179.365 177.584 -0.011 0.000 1.181 29 A CA 1.924 53.940 52.037 -0.035 0.000 0.620 29 A CB -0.610 18.373 19.000 -0.028 0.000 0.819 29 A HN 0.455 nan 8.150 nan 0.000 0.442 30 D N -1.626 118.782 120.400 0.014 0.000 2.097 30 D HA -0.158 4.482 4.640 0.001 0.000 0.195 30 D C 1.679 177.995 176.300 0.028 0.000 0.989 30 D CA 1.581 55.591 54.000 0.017 0.000 0.827 30 D CB -0.521 40.295 40.800 0.026 0.000 0.966 30 D HN 0.601 nan 8.370 nan 0.000 0.456 31 Y N 1.365 121.626 120.300 -0.066 0.000 2.081 31 Y HA -0.221 4.329 4.550 0.000 0.000 0.280 31 Y C 2.163 178.014 175.900 -0.082 0.000 1.163 31 Y CA 1.545 59.602 58.100 -0.072 0.000 1.135 31 Y CB -0.465 37.938 38.460 -0.094 0.000 0.970 31 Y HN -0.068 nan 8.280 nan 0.000 0.498 32 L N 0.095 121.269 121.223 -0.081 0.000 2.079 32 L HA -0.235 4.105 4.340 0.001 0.000 0.210 32 L C 2.395 179.231 176.870 -0.057 0.000 1.081 32 L CA 1.817 56.534 54.840 -0.205 0.000 0.752 32 L CB -0.564 41.302 42.059 -0.322 0.000 0.896 32 L HN 0.349 nan 8.230 nan 0.000 0.433 33 E N -0.217 119.953 120.200 -0.050 0.000 2.110 33 E HA -0.203 4.147 4.350 0.001 0.000 0.193 33 E C 2.305 178.869 176.600 -0.060 0.000 0.988 33 E CA 0.836 57.221 56.400 -0.023 0.000 0.804 33 E CB -0.029 29.659 29.700 -0.021 0.000 0.745 33 E HN 0.415 nan 8.360 nan 0.000 0.458 34 R N 0.398 120.829 120.500 -0.114 0.000 2.152 34 R HA -0.078 4.263 4.340 0.001 0.000 0.232 34 R C 1.565 177.767 176.300 -0.164 0.000 1.117 34 R CA 0.755 56.775 56.100 -0.133 0.000 0.981 34 R CB 0.068 30.277 30.300 -0.152 0.000 0.870 34 R HN 0.123 nan 8.270 nan 0.000 0.451 35 Q N -0.613 119.060 119.800 -0.211 0.000 2.280 35 Q HA 0.135 4.476 4.340 0.001 0.000 0.202 35 Q C 0.825 176.791 176.000 -0.056 0.000 0.903 35 Q CA 0.569 56.286 55.803 -0.145 0.000 0.948 35 Q CB 1.291 29.908 28.738 -0.201 0.000 1.058 35 Q HN 0.559 nan 8.270 nan 0.000 0.493 36 G N 0.077 108.836 108.800 -0.068 0.000 2.159 36 G HA2 -0.266 3.694 3.960 0.001 0.000 0.227 36 G HA3 -0.266 3.694 3.960 0.001 0.000 0.227 36 G C -0.338 174.442 174.900 -0.200 0.000 0.986 36 G CA -0.368 44.646 45.100 -0.142 0.000 0.651 36 G HN 0.286 nan 8.290 nan 0.000 0.523 37 Y N 0.281 120.512 120.300 -0.115 0.000 2.335 37 Y HA 0.673 5.223 4.550 0.001 0.000 0.323 37 Y C 1.097 176.939 175.900 -0.095 0.000 1.224 37 Y CA -0.658 57.375 58.100 -0.111 0.000 1.241 37 Y CB 0.825 39.201 38.460 -0.139 0.000 1.235 37 Y HN 0.106 nan 8.280 nan 0.000 0.492 38 R N 2.992 123.536 120.500 0.073 0.000 2.346 38 R HA 0.409 4.750 4.340 0.001 0.000 0.311 38 R C -1.245 175.063 176.300 0.014 0.000 0.983 38 R CA -0.711 55.407 56.100 0.030 0.000 0.880 38 R CB 0.595 30.903 30.300 0.014 0.000 1.100 38 R HN 0.575 nan 8.270 nan 0.000 0.453 39 I N 6.807 127.376 120.570 -0.001 0.000 2.352 39 I HA 0.038 4.209 4.170 0.001 0.000 0.290 39 I C 1.222 177.334 176.117 -0.009 0.000 1.036 39 I CA 0.095 61.376 61.300 -0.030 0.000 1.336 39 I CB 1.198 39.182 38.000 -0.026 0.000 1.407 39 I HN 0.712 nan 8.210 nan 0.000 0.497 40 L N 4.842 126.041 121.223 -0.040 0.000 2.357 40 L HA 0.364 4.705 4.340 0.001 0.000 0.211 40 L C 0.793 177.715 176.870 0.086 0.000 1.075 40 L CA 0.343 55.205 54.840 0.036 0.000 0.830 40 L CB 0.120 42.194 42.059 0.024 0.000 0.996 40 L HN 0.741 nan 8.230 nan 0.000 0.467 41 A N 0.241 123.070 122.820 0.015 0.000 2.589 41 A HA 0.724 5.045 4.320 0.001 0.000 0.296 41 A C -1.119 176.494 177.584 0.048 0.000 1.062 41 A CA -0.585 51.508 52.037 0.092 0.000 0.686 41 A CB 1.364 20.462 19.000 0.163 0.000 1.282 41 A HN 0.081 nan 8.150 nan 0.000 0.404 42 R N 1.288 121.849 120.500 0.100 0.000 2.534 42 R HA 0.675 5.016 4.340 0.001 0.000 0.301 42 R C -0.531 175.841 176.300 0.119 0.000 0.961 42 R CA -0.985 55.161 56.100 0.078 0.000 0.871 42 R CB 1.573 31.906 30.300 0.054 0.000 1.170 42 R HN 0.769 nan 8.270 nan 0.000 0.446 43 R N 1.719 122.282 120.500 0.106 0.000 3.264 43 R HA -0.212 4.129 4.340 0.001 0.000 0.251 43 R C -0.735 175.656 176.300 0.152 0.000 0.971 43 R CA 0.434 56.597 56.100 0.104 0.000 0.658 43 R CB -1.441 28.898 30.300 0.066 0.000 1.095 43 R HN 0.500 nan 8.270 nan 0.000 0.443 44 F N 1.878 121.869 119.950 0.069 0.000 2.467 44 F HA 0.216 4.751 4.527 0.012 0.000 0.362 44 F C 0.333 176.195 175.800 0.103 0.000 1.090 44 F CA -0.099 57.969 58.000 0.114 0.000 1.202 44 F CB 0.570 39.660 39.000 0.151 0.000 1.113 44 F HN -0.138 nan 8.300 nan 0.000 0.541 45 K N 4.588 124.607 120.400 -0.636 0.000 2.270 45 K HA 0.459 4.779 4.320 0.001 0.000 0.255 45 K C -0.424 175.759 176.600 -0.696 0.000 0.936 45 K CA -0.674 55.331 56.287 -0.468 0.000 0.809 45 K CB 1.790 34.154 32.500 -0.225 0.000 1.131 45 K HN 0.735 nan 8.250 nan 0.000 0.427 46 T N -0.204 114.122 114.554 -0.380 0.000 2.865 46 T HA 0.284 4.634 4.350 0.001 0.000 0.294 46 T C 0.883 175.531 174.700 -0.086 0.000 1.119 46 T CA -0.489 61.486 62.100 -0.208 0.000 1.007 46 T CB 1.685 70.506 68.868 -0.079 0.000 1.225 46 T HN 0.573 nan 8.240 nan 0.000 0.515 47 R N 0.664 121.141 120.500 -0.039 0.000 2.105 47 R HA 0.026 4.367 4.340 0.001 0.000 0.239 47 R C 1.689 177.982 176.300 -0.010 0.000 1.135 47 R CA 2.259 58.346 56.100 -0.020 0.000 0.967 47 R CB -1.115 29.181 30.300 -0.006 0.000 0.861 47 R HN 0.613 nan 8.270 nan 0.000 0.442 48 C N -0.538 118.764 119.300 0.004 0.000 2.974 48 C HA 0.680 5.140 4.460 0.001 0.000 0.282 48 C C 0.790 175.790 174.990 0.016 0.000 1.292 48 C CA 0.058 59.082 59.018 0.011 0.000 1.710 48 C CB -0.560 27.192 27.740 0.020 0.000 2.036 48 C HN 0.664 nan 8.230 nan 0.000 0.629 49 G N 0.660 109.469 108.800 0.015 0.000 2.340 49 G HA2 0.543 4.504 3.960 0.001 0.000 0.299 49 G HA3 0.543 4.504 3.960 0.001 0.000 0.299 49 G C -2.105 172.811 174.900 0.027 0.000 1.291 49 G CA -0.214 44.904 45.100 0.030 0.000 0.841 49 G HN 0.155 nan 8.290 nan 0.000 0.500 50 E N -1.047 119.194 120.200 0.069 0.000 2.423 50 E HA 0.625 4.975 4.350 0.001 0.000 0.280 50 E C -1.723 174.973 176.600 0.160 0.000 1.030 50 E CA -0.838 55.613 56.400 0.085 0.000 0.812 50 E CB 1.796 31.517 29.700 0.034 0.000 1.313 50 E HN 0.711 nan 8.360 nan 0.000 0.456 51 I N 1.182 121.883 120.570 0.218 0.000 2.534 51 I HA 0.240 4.411 4.170 0.001 0.000 0.288 51 I C 0.246 176.454 176.117 0.152 0.000 1.077 51 I CA -0.755 60.665 61.300 0.201 0.000 1.051 51 I CB 1.934 40.065 38.000 0.218 0.000 1.234 51 I HN 0.354 nan 8.210 nan 0.000 0.425 52 D N 4.745 125.205 120.400 0.100 0.000 2.097 52 D HA 0.097 4.737 4.640 0.001 0.000 0.197 52 D C 0.261 176.580 176.300 0.032 0.000 0.984 52 D CA 1.758 55.794 54.000 0.061 0.000 0.826 52 D CB 0.378 41.200 40.800 0.037 0.000 0.973 52 D HN 0.286 nan 8.370 nan 0.000 0.460 53 L N 0.226 121.445 121.223 -0.007 0.000 2.431 53 L HA 0.381 4.722 4.340 0.001 0.000 0.266 53 L C -0.958 175.816 176.870 -0.161 0.000 0.978 53 L CA -0.823 53.973 54.840 -0.074 0.000 0.822 53 L CB 3.224 45.218 42.059 -0.108 0.000 1.310 53 L HN -0.377 nan 8.230 nan 0.000 0.409 54 V N 1.859 121.617 119.914 -0.259 0.000 2.384 54 V HA 0.834 4.955 4.120 0.001 0.000 0.287 54 V C 0.043 175.879 176.094 -0.430 0.000 1.020 54 V CA -0.363 61.626 62.300 -0.520 0.000 0.850 54 V CB 1.331 32.625 31.823 -0.882 0.000 0.987 54 V HN 0.850 nan 8.190 nan 0.000 0.436 55 A N 4.410 126.952 122.820 -0.464 0.000 2.454 55 A HA 0.866 5.186 4.320 0.001 0.000 0.302 55 A C -0.903 176.550 177.584 -0.220 0.000 1.079 55 A CA -0.668 51.209 52.037 -0.267 0.000 0.731 55 A CB 2.134 20.966 19.000 -0.280 0.000 1.299 55 A HN 0.719 nan 8.150 nan 0.000 0.413 56 Q N 0.639 120.415 119.800 -0.041 0.000 2.347 56 Q HA 0.654 4.995 4.340 0.001 0.000 0.271 56 Q C -1.291 174.693 176.000 -0.028 0.000 1.064 56 Q CA -0.636 55.136 55.803 -0.051 0.000 0.800 56 Q CB 1.921 30.614 28.738 -0.074 0.000 1.304 56 Q HN 0.756 nan 8.270 nan 0.000 0.438 57 R N 3.599 124.015 120.500 -0.139 0.000 2.510 57 R HA 0.249 4.589 4.340 0.001 0.000 0.294 57 R C -0.964 175.229 176.300 -0.179 0.000 1.056 57 R CA -0.034 55.890 56.100 -0.293 0.000 0.918 57 R CB 0.787 30.639 30.300 -0.746 0.000 1.187 57 R HN 0.945 nan 8.270 nan 0.000 0.437 58 D N 2.058 122.386 120.400 -0.121 0.000 3.775 58 D HA -0.272 4.369 4.640 0.001 0.000 0.161 58 D C 0.101 176.381 176.300 -0.034 0.000 1.031 58 D CA 1.421 55.376 54.000 -0.074 0.000 1.081 58 D CB -0.881 39.868 40.800 -0.086 0.000 0.557 58 D HN 0.570 nan 8.370 nan 0.000 0.607 59 A N 0.416 123.221 122.820 -0.024 0.000 2.327 59 A HA 0.417 4.738 4.320 0.001 0.000 0.228 59 A C 0.660 178.243 177.584 -0.001 0.000 1.275 59 A CA 0.066 52.107 52.037 0.007 0.000 0.875 59 A CB -0.281 18.724 19.000 0.008 0.000 0.925 59 A HN 0.295 nan 8.150 nan 0.000 0.493 60 L N 0.531 121.729 121.223 -0.041 0.000 2.313 60 L HA 0.596 4.937 4.340 0.001 0.000 0.283 60 L C -1.241 175.538 176.870 -0.151 0.000 1.013 60 L CA -0.615 54.178 54.840 -0.077 0.000 0.816 60 L CB 1.987 44.006 42.059 -0.066 0.000 1.236 60 L HN -0.020 nan 8.230 nan 0.000 0.419 61 V N 4.626 124.377 119.914 -0.270 0.000 2.398 61 V HA 0.726 4.847 4.120 0.001 0.000 0.286 61 V C 0.185 175.824 176.094 -0.758 0.000 1.026 61 V CA -0.462 61.497 62.300 -0.567 0.000 0.868 61 V CB 1.341 32.702 31.823 -0.771 0.000 0.982 61 V HN 0.859 nan 8.190 nan 0.000 0.443 62 A N 5.033 127.403 122.820 -0.749 0.000 2.303 62 A HA 0.872 5.192 4.320 0.001 0.000 0.320 62 A C -1.061 175.987 177.584 -0.893 0.000 1.192 62 A CA -0.330 51.304 52.037 -0.672 0.000 0.821 62 A CB 0.446 19.258 19.000 -0.315 0.000 1.188 62 A HN 0.609 nan 8.150 nan 0.000 0.492 63 F N 2.258 121.890 119.950 -0.532 0.000 2.388 63 F HA 0.498 5.030 4.527 0.008 0.000 0.358 63 F C 0.002 175.673 175.800 -0.214 0.000 1.122 63 F CA -0.617 57.120 58.000 -0.439 0.000 1.056 63 F CB 1.957 40.629 39.000 -0.546 0.000 1.155 63 F HN 0.243 nan 8.300 nan 0.000 0.461 64 V N 3.011 122.926 119.914 0.001 0.000 2.409 64 V HA 0.299 4.419 4.120 0.001 0.000 0.291 64 V C -0.195 175.938 176.094 0.066 0.000 1.020 64 V CA -1.000 61.301 62.300 0.003 0.000 0.848 64 V CB 1.643 33.398 31.823 -0.113 0.000 0.990 64 V HN 0.675 nan 8.190 nan 0.000 0.430 65 E N 3.473 123.745 120.200 0.120 0.000 2.200 65 E HA 0.476 4.826 4.350 0.001 0.000 0.283 65 E C -1.301 175.320 176.600 0.036 0.000 1.015 65 E CA -0.399 56.069 56.400 0.114 0.000 0.819 65 E CB 1.802 31.619 29.700 0.195 0.000 1.081 65 E HN 0.511 nan 8.360 nan 0.000 0.397 66 V N 4.873 124.792 119.914 0.009 0.000 2.394 66 V HA 0.326 4.446 4.120 0.001 0.000 0.282 66 V C -0.097 175.977 176.094 -0.034 0.000 1.031 66 V CA -0.493 61.785 62.300 -0.036 0.000 0.881 66 V CB 1.358 33.158 31.823 -0.038 0.000 0.982 66 V HN 0.575 nan 8.190 nan 0.000 0.451 67 K N 3.363 123.715 120.400 -0.080 0.000 2.427 67 K HA 0.758 5.079 4.320 0.001 0.000 0.252 67 K C -0.281 176.268 176.600 -0.084 0.000 0.931 67 K CA -0.381 55.863 56.287 -0.073 0.000 0.793 67 K CB 1.890 34.311 32.500 -0.132 0.000 1.211 67 K HN 0.819 nan 8.250 nan 0.000 0.426 68 A N 3.540 126.332 122.820 -0.046 0.000 2.522 68 A HA 0.206 4.526 4.320 0.001 0.000 0.256 68 A C 0.253 177.810 177.584 -0.045 0.000 1.086 68 A CA 0.034 52.046 52.037 -0.043 0.000 0.763 68 A CB 0.069 19.056 19.000 -0.021 0.000 1.024 68 A HN 0.828 nan 8.150 nan 0.000 0.502 77 Y N -0.540 119.768 120.300 0.012 0.000 2.457 77 Y HA 0.554 5.103 4.550 -0.001 0.000 0.322 77 Y C -1.280 174.637 175.900 0.029 0.000 1.218 77 Y CA 0.132 58.242 58.100 0.018 0.000 1.116 77 Y CB 1.237 39.710 38.460 0.021 0.000 1.335 77 Y HN 1.655 nan 8.280 nan 0.000 0.452 78 A N 4.968 127.067 122.820 -1.203 0.000 2.402 78 A HA 0.616 4.936 4.320 0.001 0.000 0.291 78 A C -1.943 175.123 177.584 -0.862 0.000 1.051 78 A CA -0.566 51.028 52.037 -0.737 0.000 0.716 78 A CB 1.341 20.134 19.000 -0.344 0.000 1.223 78 A HN 0.991 nan 8.150 nan 0.000 0.425 79 V N 3.497 123.121 119.914 -0.483 0.000 2.530 79 V HA 0.536 4.656 4.120 0.001 0.000 0.282 79 V C 0.904 176.846 176.094 -0.254 0.000 1.048 79 V CA 0.593 62.743 62.300 -0.250 0.000 0.997 79 V CB 1.287 33.068 31.823 -0.070 0.000 0.987 79 V HN 1.242 nan 8.190 nan 0.000 0.477 80 T N 5.214 119.658 114.554 -0.185 0.000 2.930 80 T HA 0.255 4.605 4.350 0.001 0.000 0.306 80 T C -1.708 172.871 174.700 -0.202 0.000 1.045 80 T CA -1.020 60.984 62.100 -0.160 0.000 1.134 80 T CB 0.950 69.759 68.868 -0.098 0.000 0.961 80 T HN 0.577 nan 8.240 nan 0.000 0.545 81 P HA -0.144 nan 4.420 nan 0.000 0.216 81 P C 1.678 178.879 177.300 -0.166 0.000 1.150 81 P CA 1.054 64.043 63.100 -0.185 0.000 0.843 81 P CB 0.041 31.663 31.700 -0.130 0.000 0.787 82 R N -0.412 120.016 120.500 -0.120 0.000 2.073 82 R HA -0.189 4.152 4.340 0.001 0.000 0.234 82 R C 2.296 178.537 176.300 -0.099 0.000 1.134 82 R CA 1.492 57.538 56.100 -0.091 0.000 0.952 82 R CB -0.677 29.587 30.300 -0.060 0.000 0.850 82 R HN 0.038 nan 8.270 nan 0.000 0.433 83 Q N 0.647 120.383 119.800 -0.106 0.000 2.079 83 Q HA -0.226 4.114 4.340 0.001 0.000 0.200 83 Q C 1.952 177.860 176.000 -0.153 0.000 0.974 83 Q CA 1.936 57.691 55.803 -0.081 0.000 0.840 83 Q CB -0.222 28.496 28.738 -0.033 0.000 0.898 83 Q HN 0.555 nan 8.270 nan 0.000 0.430 84 Q N 0.093 119.685 119.800 -0.348 0.000 2.061 84 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 84 Q C 2.009 177.827 176.000 -0.303 0.000 0.984 84 Q CA 2.514 57.948 55.803 -0.616 0.000 0.846 84 Q CB -0.141 28.089 28.738 -0.847 0.000 0.902 84 Q HN 0.400 nan 8.270 nan 0.000 0.421 85 S N -0.048 115.529 115.700 -0.205 0.000 2.370 85 S HA -0.195 4.275 4.470 0.001 0.000 0.226 85 S C 1.925 176.489 174.600 -0.060 0.000 1.033 85 S CA 1.221 59.351 58.200 -0.116 0.000 1.011 85 S CB -0.400 62.745 63.200 -0.091 0.000 0.852 85 S HN 0.440 nan 8.310 nan 0.000 0.457 86 R N 0.592 121.066 120.500 -0.044 0.000 2.090 86 R HA 0.212 4.553 4.340 0.001 0.000 0.228 86 R C 2.363 178.691 176.300 0.047 0.000 1.110 86 R CA 1.500 57.602 56.100 0.003 0.000 0.973 86 R CB -0.522 29.782 30.300 0.006 0.000 0.869 86 R HN 0.485 nan 8.270 nan 0.000 0.440 87 I N 0.145 120.757 120.570 0.070 0.000 2.353 87 I HA -0.206 3.965 4.170 0.001 0.000 0.248 87 I C 2.196 178.405 176.117 0.154 0.000 1.119 87 I CA 0.863 62.265 61.300 0.171 0.000 1.417 87 I CB -0.189 38.012 38.000 0.334 0.000 1.078 87 I HN -0.079 nan 8.210 nan 0.000 0.421 88 V N 1.139 121.086 119.914 0.055 0.000 2.343 88 V HA -0.289 3.831 4.120 0.001 0.000 0.247 88 V C 2.771 178.884 176.094 0.032 0.000 1.051 88 V CA 2.030 64.329 62.300 -0.002 0.000 1.036 88 V CB -1.036 30.731 31.823 -0.094 0.000 0.654 88 V HN 0.496 nan 8.190 nan 0.000 0.451 89 A N -0.030 122.810 122.820 0.033 0.000 1.902 89 A HA -0.122 4.199 4.320 0.001 0.000 0.217 89 A C 2.403 180.047 177.584 0.099 0.000 1.181 89 A CA 2.155 54.224 52.037 0.053 0.000 0.623 89 A CB -0.742 18.281 19.000 0.037 0.000 0.818 89 A HN 0.572 nan 8.150 nan 0.000 0.443 90 A N -0.275 122.619 122.820 0.122 0.000 1.930 90 A HA 0.237 4.557 4.320 0.001 0.000 0.217 90 A C 2.495 180.206 177.584 0.212 0.000 1.175 90 A CA 1.846 54.026 52.037 0.237 0.000 0.627 90 A CB -0.976 18.184 19.000 0.267 0.000 0.815 90 A HN 1.029 nan 8.150 nan 0.000 0.443 91 A N -0.074 122.711 122.820 -0.057 0.000 1.908 91 A HA -0.230 4.091 4.320 0.001 0.000 0.218 91 A C 2.042 179.604 177.584 -0.036 0.000 1.181 91 A CA 1.913 53.678 52.037 -0.453 0.000 0.627 91 A CB -0.615 17.884 19.000 -0.834 0.000 0.818 91 A HN 0.688 nan 8.150 nan 0.000 0.445 92 E N -0.102 120.135 120.200 0.061 0.000 2.058 92 E HA -0.176 4.174 4.350 0.001 0.000 0.194 92 E C 2.142 178.849 176.600 0.179 0.000 0.997 92 E CA 1.250 57.724 56.400 0.123 0.000 0.801 92 E CB -0.294 29.465 29.700 0.097 0.000 0.746 92 E HN 0.531 nan 8.360 nan 0.000 0.450 93 A N 0.466 123.420 122.820 0.224 0.000 1.902 93 A HA -0.193 4.128 4.320 0.001 0.000 0.217 93 A C 1.882 179.674 177.584 0.345 0.000 1.181 93 A CA 1.407 53.611 52.037 0.278 0.000 0.623 93 A CB -1.202 17.995 19.000 0.329 0.000 0.818 93 A HN 0.663 nan 8.150 nan 0.000 0.443 94 W N 0.514 121.915 121.300 0.168 0.000 2.354 94 W HA -0.144 4.512 4.660 -0.007 0.000 0.315 94 W C 1.898 178.549 176.519 0.221 0.000 1.206 94 W CA 1.951 59.319 57.345 0.038 0.000 1.290 94 W CB -0.352 28.910 29.460 -0.331 0.000 1.152 94 W HN 0.258 nan 8.180 nan 0.000 0.489 95 L N 0.639 122.146 121.223 0.473 0.000 2.079 95 L HA -0.307 4.033 4.340 0.001 0.000 0.210 95 L C 2.822 179.792 176.870 0.168 0.000 1.081 95 L CA 1.901 56.960 54.840 0.365 0.000 0.752 95 L CB -1.250 41.021 42.059 0.353 0.000 0.896 95 L HN 0.116 nan 8.230 nan 0.000 0.433 96 S N -0.134 115.645 115.700 0.133 0.000 2.399 96 S HA -0.188 4.283 4.470 0.001 0.000 0.231 96 S C 1.935 176.525 174.600 -0.016 0.000 1.022 96 S CA 0.850 59.089 58.200 0.064 0.000 0.983 96 S CB -0.333 62.909 63.200 0.070 0.000 0.803 96 S HN 0.427 nan 8.310 nan 0.000 0.480 97 R N 0.073 120.530 120.500 -0.072 0.000 2.317 97 R HA 0.238 4.579 4.340 0.001 0.000 0.208 97 R C -0.285 175.647 176.300 -0.614 0.000 0.914 97 R CA 0.303 56.245 56.100 -0.263 0.000 1.060 97 R CB 0.082 30.242 30.300 -0.234 0.000 1.015 97 R HN 0.544 nan 8.270 nan 0.000 0.498 98 H N -0.722 118.147 119.070 -0.335 0.000 2.348 98 H HA 0.194 4.749 4.556 -0.002 0.000 0.232 98 H C -2.024 173.204 175.328 -0.166 0.000 1.419 98 H CA -1.998 53.843 56.048 -0.346 0.000 1.416 98 H CB 1.116 30.469 29.762 -0.682 0.000 1.510 98 H HN -0.079 nan 8.280 nan 0.000 0.507 99 P HA -0.256 nan 4.420 nan 0.000 0.217 99 P C 1.639 178.909 177.300 -0.050 0.000 1.148 99 P CA 1.236 64.314 63.100 -0.035 0.000 0.828 99 P CB 0.441 32.108 31.700 -0.055 0.000 0.783 100 E N -0.758 119.363 120.200 -0.132 0.000 2.333 100 E HA -0.238 4.112 4.350 0.001 0.000 0.200 100 E C 0.843 177.253 176.600 -0.317 0.000 1.010 100 E CA 1.439 57.694 56.400 -0.243 0.000 0.841 100 E CB -1.130 28.360 29.700 -0.350 0.000 0.757 100 E HN 0.458 nan 8.360 nan 0.000 0.508 101 H N 0.189 119.309 119.070 0.082 0.000 2.594 101 H HA 0.476 5.032 4.556 -0.000 0.000 0.279 101 H C 1.001 176.407 175.328 0.130 0.000 1.042 101 H CA 0.188 56.314 56.048 0.130 0.000 1.177 101 H CB 0.207 30.122 29.762 0.255 0.000 1.524 101 H HN 0.245 nan 8.280 nan 0.000 0.537 105 E N 1.469 121.691 120.200 0.037 0.000 2.344 105 E HA 0.337 4.687 4.350 0.001 0.000 0.270 105 E C -1.126 175.459 176.600 -0.025 0.000 1.021 105 E CA -0.039 56.371 56.400 0.016 0.000 0.887 105 E CB 0.356 30.056 29.700 -0.001 0.000 0.997 105 E HN 0.421 nan 8.360 nan 0.000 0.429 106 L N 4.781 126.003 121.223 -0.000 0.000 2.325 106 L HA 0.610 4.950 4.340 0.001 0.000 0.278 106 L C 0.195 177.007 176.870 -0.097 0.000 1.023 106 L CA -0.784 54.019 54.840 -0.061 0.000 0.811 106 L CB 1.664 43.798 42.059 0.125 0.000 1.249 106 L HN 0.486 nan 8.230 nan 0.000 0.431 107 R N 1.776 122.103 120.500 -0.287 0.000 2.651 107 R HA 0.567 4.907 4.340 0.001 0.000 0.278 107 R C -1.876 174.147 176.300 -0.461 0.000 1.010 107 R CA -0.598 55.370 56.100 -0.221 0.000 0.896 107 R CB 1.909 32.127 30.300 -0.136 0.000 1.211 107 R HN 0.378 nan 8.270 nan 0.000 0.456 108 F N 2.344 122.165 119.950 -0.215 0.000 2.411 108 F HA 0.376 4.902 4.527 -0.003 0.000 0.352 108 F C -0.062 175.575 175.800 -0.271 0.000 1.123 108 F CA -0.409 57.383 58.000 -0.348 0.000 1.044 108 F CB 1.659 40.029 39.000 -1.051 0.000 1.135 108 F HN 0.331 nan 8.300 nan 0.000 0.461 109 D N 1.465 121.878 120.400 0.021 0.000 2.423 109 D HA 0.752 5.393 4.640 0.001 0.000 0.235 109 D C -0.937 175.449 176.300 0.143 0.000 1.011 109 D CA -0.578 53.462 54.000 0.066 0.000 0.963 109 D CB 2.105 42.959 40.800 0.090 0.000 1.349 109 D HN 0.540 nan 8.370 nan 0.000 0.508 110 A N 0.621 123.520 122.820 0.132 0.000 2.374 110 A HA 0.798 5.118 4.320 0.001 0.000 0.317 110 A C -0.910 176.681 177.584 0.013 0.000 1.094 110 A CA -0.611 51.464 52.037 0.064 0.000 0.765 110 A CB 0.888 19.891 19.000 0.004 0.000 1.268 110 A HN 0.500 nan 8.150 nan 0.000 0.438 111 I N 2.032 122.559 120.570 -0.071 0.000 2.436 111 I HA 0.304 4.475 4.170 0.001 0.000 0.289 111 I C -0.934 175.069 176.117 -0.190 0.000 1.010 111 I CA -0.330 60.892 61.300 -0.131 0.000 1.098 111 I CB 1.716 39.616 38.000 -0.167 0.000 1.266 111 I HN 0.474 nan 8.210 nan 0.000 0.434 112 L N 6.487 127.578 121.223 -0.218 0.000 2.275 112 L HA 0.497 4.838 4.340 0.001 0.000 0.288 112 L C -0.471 176.298 176.870 -0.168 0.000 1.046 112 L CA -0.663 54.048 54.840 -0.215 0.000 0.805 112 L CB 1.260 43.185 42.059 -0.224 0.000 1.193 112 L HN 0.393 nan 8.230 nan 0.000 0.426 113 I N 3.281 123.772 120.570 -0.131 0.000 2.354 113 I HA 0.533 4.704 4.170 0.001 0.000 0.286 113 I C 0.319 176.391 176.117 -0.076 0.000 1.007 113 I CA -0.062 61.175 61.300 -0.104 0.000 1.167 113 I CB 1.315 39.264 38.000 -0.085 0.000 1.320 113 I HN 0.647 nan 8.210 nan 0.000 0.458 114 A N 8.335 131.113 122.820 -0.069 0.000 2.386 114 A HA 0.878 5.198 4.320 0.001 0.000 0.308 114 A C -1.897 175.665 177.584 -0.037 0.000 1.128 114 A CA -1.098 50.910 52.037 -0.048 0.000 0.789 114 A CB 1.069 20.042 19.000 -0.045 0.000 1.325 114 A HN 0.499 nan 8.150 nan 0.000 0.437 115 P HA -0.011 nan 4.420 nan 0.000 0.217 115 P C 0.402 177.692 177.300 -0.017 0.000 1.151 115 P CA 1.359 64.448 63.100 -0.019 0.000 0.828 115 P CB 0.230 31.922 31.700 -0.014 0.000 0.788 116 N N -0.850 117.841 118.700 -0.016 0.000 2.541 116 N HA 0.169 4.909 4.740 0.001 0.000 0.297 116 N C -1.106 174.396 175.510 -0.013 0.000 1.503 116 N CA -0.160 52.883 53.050 -0.011 0.000 0.919 116 N CB 0.136 38.618 38.487 -0.008 0.000 1.305 116 N HN -0.160 nan 8.380 nan 0.000 0.501 117 T N -1.514 113.028 114.554 -0.019 0.000 2.749 117 T HA 0.666 5.016 4.350 0.001 0.000 0.310 117 T C -1.298 173.382 174.700 -0.033 0.000 1.496 117 T CA -0.364 61.723 62.100 -0.022 0.000 1.006 117 T CB 0.744 69.597 68.868 -0.025 0.000 1.457 117 T HN 0.196 nan 8.240 nan 0.000 0.497 118 A N 2.628 125.430 122.820 -0.030 0.000 2.406 118 A HA 0.634 4.955 4.320 0.001 0.000 0.243 118 A C -2.356 175.147 177.584 -0.134 0.000 1.082 118 A CA -0.817 51.193 52.037 -0.045 0.000 0.786 118 A CB -0.705 18.298 19.000 0.006 0.000 1.029 118 A HN 0.622 nan 8.150 nan 0.000 0.495 119 P HA 0.185 nan 4.420 nan 0.000 0.266 119 P C -0.439 176.583 177.300 -0.464 0.000 1.195 119 P CA 0.202 63.067 63.100 -0.392 0.000 0.768 119 P CB 0.339 31.680 31.700 -0.598 0.000 0.838 120 R N 2.306 122.622 120.500 -0.307 0.000 2.229 120 R HA 0.232 4.572 4.340 0.001 0.000 0.332 120 R C -0.357 175.850 176.300 -0.155 0.000 0.989 120 R CA -0.400 55.576 56.100 -0.206 0.000 0.842 120 R CB 0.115 30.342 30.300 -0.121 0.000 1.119 120 R HN 0.585 nan 8.270 nan 0.000 0.456 121 H N 5.841 124.776 119.070 -0.225 0.000 2.604 121 H HA 0.228 4.784 4.556 0.000 0.000 0.306 121 H C -0.835 174.463 175.328 -0.050 0.000 1.075 121 H CA -0.670 55.306 56.048 -0.120 0.000 1.357 121 H CB 0.805 30.584 29.762 0.030 0.000 1.426 121 H HN 0.482 nan 8.280 nan 0.000 0.470 122 L N 9.081 130.277 121.223 -0.044 0.000 2.371 122 L HA 0.291 4.631 4.340 0.001 0.000 0.262 122 L C -2.241 174.527 176.870 -0.169 0.000 1.054 122 L CA -2.096 52.685 54.840 -0.098 0.000 0.924 122 L CB 0.956 43.025 42.059 0.018 0.000 1.295 122 L HN 0.542 nan 8.230 nan 0.000 0.441 123 P HA 0.026 nan 4.420 nan 0.000 0.268 123 P C 0.822 178.059 177.300 -0.105 0.000 1.204 123 P CA 0.547 63.472 63.100 -0.292 0.000 0.768 123 P CB 1.018 32.518 31.700 -0.333 0.000 0.842 124 G N 2.735 111.498 108.800 -0.061 0.000 2.323 124 G HA2 -0.227 3.733 3.960 0.001 0.000 0.292 124 G HA3 -0.227 3.733 3.960 0.001 0.000 0.292 124 G C 1.087 175.995 174.900 0.013 0.000 1.040 124 G CA 0.214 45.295 45.100 -0.031 0.000 0.942 124 G HN 0.714 nan 8.290 nan 0.000 0.506 125 A N -0.684 122.169 122.820 0.056 0.000 1.978 125 A HA 0.412 4.733 4.320 0.001 0.000 0.220 125 A C 0.974 178.719 177.584 0.269 0.000 1.170 125 A CA 1.811 53.963 52.037 0.192 0.000 0.636 125 A CB -0.258 18.937 19.000 0.326 0.000 0.810 125 A HN 1.823 nan 8.150 nan 0.000 0.448 126 F N -3.149 116.871 119.950 0.117 0.000 2.626 126 F HA 0.690 5.217 4.527 -0.001 0.000 0.311 126 F C -1.143 174.698 175.800 0.068 0.000 1.088 126 F CA -1.898 56.133 58.000 0.052 0.000 0.949 126 F CB 0.830 39.824 39.000 -0.010 0.000 1.322 126 F HN -0.125 nan 8.300 nan 0.000 0.461 127 D N 1.306 121.818 120.400 0.186 0.000 2.274 127 D HA 0.572 5.213 4.640 0.001 0.000 0.239 127 D C -0.112 176.257 176.300 0.114 0.000 1.104 127 D CA -0.317 53.740 54.000 0.096 0.000 0.840 127 D CB 1.804 42.655 40.800 0.085 0.000 1.100 127 D HN 0.887 nan 8.370 nan 0.000 0.477 128 A N 3.391 126.230 122.820 0.032 0.000 2.630 128 A HA 0.226 4.546 4.320 0.001 0.000 0.290 128 A C 0.783 178.410 177.584 0.071 0.000 1.267 128 A CA -0.469 51.565 52.037 -0.005 0.000 0.950 128 A CB -0.013 18.810 19.000 -0.294 0.000 1.144 128 A HN 0.483 nan 8.150 nan 0.000 0.527 129 T N 2.687 117.289 114.554 0.080 0.000 2.907 129 T HA 0.461 4.811 4.350 0.001 0.000 0.298 129 T C -1.487 173.248 174.700 0.058 0.000 1.017 129 T CA -0.778 61.369 62.100 0.079 0.000 1.118 129 T CB 0.516 69.425 68.868 0.070 0.000 0.948 129 T HN 0.485 nan 8.240 nan 0.000 0.531 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.127 63.100 0.044 0.000 0.800 130 P CB 0.000 31.729 31.700 0.048 0.000 0.726