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 3k06_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGNTPPPQT DATA SEQUENCE DFGKIFTILY IFIGIGLVFG FIHKLAVNVQ LPSILSNLVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.711 176.600 0.185 0.000 1.382 23 E CA 0.000 56.478 56.400 0.131 0.000 0.976 23 E CB 0.000 29.773 29.700 0.121 0.000 0.812 24 F N 2.987 122.990 119.950 0.089 0.000 2.126 24 F HA -0.152 4.380 4.527 0.008 0.000 0.299 24 F C 2.255 178.190 175.800 0.224 0.000 1.096 24 F CA 2.525 60.615 58.000 0.150 0.000 1.255 24 F CB 0.022 39.070 39.000 0.080 0.000 0.997 24 F HN 0.161 nan 8.300 nan 0.000 0.479 25 Q N -0.370 119.614 119.800 0.307 0.000 2.124 25 Q HA -0.167 4.178 4.340 0.008 0.000 0.202 25 Q C 2.324 178.399 176.000 0.124 0.000 0.977 25 Q CA 1.880 57.786 55.803 0.173 0.000 0.850 25 Q CB -0.429 28.380 28.738 0.118 0.000 0.901 25 Q HN 0.384 nan 8.270 nan 0.000 0.429 26 V N 1.155 121.130 119.914 0.102 0.000 2.307 26 V HA -0.246 3.880 4.120 0.008 0.000 0.245 26 V C 2.200 178.321 176.094 0.044 0.000 1.045 26 V CA 1.507 63.850 62.300 0.071 0.000 1.024 26 V CB -0.540 31.320 31.823 0.063 0.000 0.651 26 V HN 0.340 nan 8.190 nan 0.000 0.449 27 L N -1.107 120.147 121.223 0.051 0.000 2.131 27 L HA -0.197 4.148 4.340 0.008 0.000 0.210 27 L C 2.366 179.143 176.870 -0.155 0.000 1.092 27 L CA 1.767 56.626 54.840 0.031 0.000 0.759 27 L CB -0.633 41.531 42.059 0.176 0.000 0.903 27 L HN 0.353 nan 8.230 nan 0.000 0.435 28 F N 0.374 120.119 119.950 -0.341 0.000 2.075 28 F HA -0.234 4.298 4.527 0.010 0.000 0.297 28 F C 2.308 177.868 175.800 -0.399 0.000 1.113 28 F CA 1.790 59.451 58.000 -0.565 0.000 1.218 28 F CB -0.195 38.618 39.000 -0.312 0.000 0.984 28 F HN -0.270 nan 8.300 nan 0.000 0.472 29 V N 0.900 120.862 119.914 0.079 0.000 2.295 29 V HA -0.315 3.810 4.120 0.008 0.000 0.246 29 V C 2.459 178.484 176.094 -0.115 0.000 1.049 29 V CA 2.031 64.341 62.300 0.017 0.000 1.024 29 V CB -0.793 31.080 31.823 0.084 0.000 0.648 29 V HN 0.394 nan 8.190 nan 0.000 0.447 30 L N -0.296 120.862 121.223 -0.109 0.000 2.042 30 L HA -0.199 4.146 4.340 0.008 0.000 0.210 30 L C 2.619 179.379 176.870 -0.183 0.000 1.076 30 L CA 2.009 56.785 54.840 -0.108 0.000 0.749 30 L CB -0.938 41.079 42.059 -0.070 0.000 0.893 30 L HN 0.364 nan 8.230 nan 0.000 0.432 31 T N -0.111 114.245 114.554 -0.330 0.000 2.777 31 T HA -0.094 4.261 4.350 0.008 0.000 0.266 31 T C 1.963 176.443 174.700 -0.367 0.000 1.040 31 T CA 0.911 62.762 62.100 -0.416 0.000 1.141 31 T CB -0.011 68.396 68.868 -0.770 0.000 0.868 31 T HN 0.079 nan 8.240 nan 0.000 0.444 32 I N 1.315 121.631 120.570 -0.424 0.000 2.179 32 I HA -0.095 4.080 4.170 0.008 0.000 0.242 32 I C 2.371 178.400 176.117 -0.146 0.000 1.088 32 I CA 1.338 62.449 61.300 -0.315 0.000 1.357 32 I CB -1.312 36.496 38.000 -0.320 0.000 1.051 32 I HN 0.278 nan 8.210 nan 0.000 0.409 33 L N 0.066 121.226 121.223 -0.105 0.000 2.042 33 L HA -0.222 4.123 4.340 0.008 0.000 0.210 33 L C 2.567 179.445 176.870 0.012 0.000 1.076 33 L CA 1.561 56.382 54.840 -0.032 0.000 0.749 33 L CB -1.031 41.016 42.059 -0.019 0.000 0.893 33 L HN 0.244 nan 8.230 nan 0.000 0.432 34 T N 0.250 114.800 114.554 -0.006 0.000 2.746 34 T HA -0.137 4.218 4.350 0.008 0.000 0.267 34 T C 1.964 176.775 174.700 0.185 0.000 1.039 34 T CA 1.177 63.322 62.100 0.076 0.000 1.142 34 T CB -0.181 68.661 68.868 -0.043 0.000 0.866 34 T HN 0.204 nan 8.240 nan 0.000 0.444 35 L N 0.155 121.420 121.223 0.071 0.000 2.156 35 L HA 0.046 4.391 4.340 0.008 0.000 0.208 35 L C 2.386 179.328 176.870 0.120 0.000 1.095 35 L CA 0.928 55.838 54.840 0.117 0.000 0.770 35 L CB -0.517 41.536 42.059 -0.010 0.000 0.914 35 L HN 0.276 nan 8.230 nan 0.000 0.439 36 I N -0.945 119.663 120.570 0.063 0.000 2.252 36 I HA -0.287 3.888 4.170 0.008 0.000 0.245 36 I C 2.830 178.989 176.117 0.070 0.000 1.102 36 I CA 1.242 62.573 61.300 0.051 0.000 1.385 36 I CB -0.243 37.770 38.000 0.022 0.000 1.064 36 I HN 0.210 nan 8.210 nan 0.000 0.414 37 S N 0.828 116.589 115.700 0.102 0.000 2.368 37 S HA -0.139 4.336 4.470 0.008 0.000 0.225 37 S C 2.119 176.747 174.600 0.048 0.000 1.030 37 S CA 1.707 59.965 58.200 0.097 0.000 0.999 37 S CB -0.610 62.693 63.200 0.172 0.000 0.844 37 S HN 0.549 nan 8.310 nan 0.000 0.459 38 G N 0.150 109.023 108.800 0.121 0.000 2.418 38 G HA2 -0.141 3.824 3.960 0.008 0.000 0.217 38 G HA3 -0.141 3.824 3.960 0.008 0.000 0.217 38 G C 1.515 176.509 174.900 0.156 0.000 1.158 38 G CA 1.437 46.551 45.100 0.023 0.000 0.771 38 G HN 0.555 nan 8.290 nan 0.000 0.545 39 T N 1.367 116.020 114.554 0.166 0.000 2.708 39 T HA -0.065 4.290 4.350 0.008 0.000 0.266 39 T C 2.381 177.101 174.700 0.033 0.000 1.037 39 T CA 1.046 63.227 62.100 0.135 0.000 1.146 39 T CB -0.158 68.767 68.868 0.094 0.000 0.865 39 T HN 0.249 nan 8.240 nan 0.000 0.435 40 I N 0.139 120.698 120.570 -0.018 0.000 2.179 40 I HA -0.117 4.058 4.170 0.008 0.000 0.242 40 I C 2.121 178.116 176.117 -0.204 0.000 1.088 40 I CA 1.302 62.552 61.300 -0.083 0.000 1.357 40 I CB -0.377 37.586 38.000 -0.061 0.000 1.051 40 I HN 0.156 nan 8.210 nan 0.000 0.409 41 F N 1.259 120.932 119.950 -0.461 0.000 2.075 41 F HA -0.291 4.239 4.527 0.007 0.000 0.297 41 F C 2.355 177.721 175.800 -0.723 0.000 1.113 41 F CA 1.744 59.258 58.000 -0.811 0.000 1.218 41 F CB -0.629 37.428 39.000 -1.571 0.000 0.984 41 F HN -0.034 nan 8.300 nan 0.000 0.472 42 Y N 0.302 120.408 120.300 -0.324 0.000 2.293 42 Y HA -0.195 4.362 4.550 0.012 0.000 0.291 42 Y C 2.906 178.605 175.900 -0.336 0.000 1.137 42 Y CA 1.091 58.985 58.100 -0.343 0.000 1.202 42 Y CB -0.758 37.633 38.460 -0.114 0.000 0.990 42 Y HN 0.211 nan 8.280 nan 0.000 0.537 43 S N -1.417 114.210 115.700 -0.121 0.000 2.402 43 S HA -0.147 4.328 4.470 0.008 0.000 0.229 43 S C 1.809 176.290 174.600 -0.198 0.000 1.021 43 S CA 1.530 59.661 58.200 -0.116 0.000 0.974 43 S CB -0.795 62.363 63.200 -0.071 0.000 0.800 43 S HN 0.336 nan 8.310 nan 0.000 0.484 44 T N 1.946 116.313 114.554 -0.312 0.000 2.814 44 T HA 0.129 4.484 4.350 0.008 0.000 0.254 44 T C 1.937 176.399 174.700 -0.398 0.000 1.037 44 T CA 1.248 63.152 62.100 -0.326 0.000 1.143 44 T CB -0.401 68.258 68.868 -0.348 0.000 0.866 44 T HN 0.268 nan 8.240 nan 0.000 0.431 45 V N 1.430 120.929 119.914 -0.690 0.000 2.535 45 V HA 0.032 4.157 4.120 0.008 0.000 0.246 45 V C 2.221 178.072 176.094 -0.405 0.000 1.045 45 V CA 1.208 63.108 62.300 -0.666 0.000 1.058 45 V CB -0.305 30.719 31.823 -1.331 0.000 0.689 45 V HN 0.364 nan 8.190 nan 0.000 0.461 46 E N -0.002 119.978 120.200 -0.368 0.000 2.474 46 E HA 0.183 4.538 4.350 0.008 0.000 0.195 46 E C 1.664 178.174 176.600 -0.149 0.000 1.039 46 E CA 0.682 56.966 56.400 -0.193 0.000 0.881 46 E CB 0.410 30.027 29.700 -0.138 0.000 0.970 46 E HN 0.586 nan 8.360 nan 0.000 0.486 47 G N 2.031 110.733 108.800 -0.164 0.000 2.249 47 G HA2 -0.293 3.673 3.960 0.008 0.000 0.273 47 G HA3 -0.293 3.673 3.960 0.008 0.000 0.273 47 G C 0.252 175.100 174.900 -0.087 0.000 1.036 47 G CA 0.398 45.428 45.100 -0.116 0.000 0.824 47 G HN 0.193 nan 8.290 nan 0.000 0.504 48 L N -0.741 120.431 121.223 -0.084 0.000 2.399 48 L HA 0.505 4.850 4.340 0.008 0.000 0.266 48 L C 1.426 178.276 176.870 -0.033 0.000 1.114 48 L CA -1.073 53.736 54.840 -0.051 0.000 0.804 48 L CB 0.676 42.712 42.059 -0.039 0.000 1.146 48 L HN 0.147 nan 8.230 nan 0.000 0.451 49 R N 1.945 122.433 120.500 -0.019 0.000 2.643 49 R HA 0.062 4.407 4.340 0.008 0.000 0.270 49 R C -1.575 174.730 176.300 0.009 0.000 1.061 49 R CA -1.259 54.835 56.100 -0.010 0.000 1.107 49 R CB 0.062 30.357 30.300 -0.008 0.000 0.999 49 R HN 0.357 nan 8.270 nan 0.000 0.460 50 P HA -0.245 nan 4.420 nan 0.000 0.216 50 P C 1.107 178.440 177.300 0.056 0.000 1.154 50 P CA 1.134 64.251 63.100 0.028 0.000 0.865 50 P CB 0.064 31.774 31.700 0.017 0.000 0.789 51 I N -0.431 120.168 120.570 0.049 0.000 2.286 51 I HA -0.204 3.971 4.170 0.008 0.000 0.248 51 I C 1.381 177.565 176.117 0.111 0.000 1.115 51 I CA 1.881 63.223 61.300 0.070 0.000 1.392 51 I CB -0.793 37.233 38.000 0.044 0.000 1.065 51 I HN -0.161 nan 8.210 nan 0.000 0.418 52 D N 0.646 121.097 120.400 0.085 0.000 2.183 52 D HA -0.046 4.599 4.640 0.008 0.000 0.203 52 D C 2.236 178.643 176.300 0.178 0.000 0.969 52 D CA 1.350 55.419 54.000 0.116 0.000 0.842 52 D CB -0.162 40.664 40.800 0.044 0.000 0.957 52 D HN 0.479 nan 8.370 nan 0.000 0.484 53 A N 0.753 123.656 122.820 0.137 0.000 1.930 53 A HA -0.112 4.214 4.320 0.008 0.000 0.217 53 A C 2.129 179.862 177.584 0.248 0.000 1.175 53 A CA 0.813 52.962 52.037 0.187 0.000 0.627 53 A CB -0.541 18.552 19.000 0.156 0.000 0.815 53 A HN 0.234 nan 8.150 nan 0.000 0.443 54 L N -1.694 119.645 121.223 0.193 0.000 2.056 54 L HA -0.088 4.258 4.340 0.008 0.000 0.207 54 L C 2.267 179.232 176.870 0.157 0.000 1.078 54 L CA 2.248 57.188 54.840 0.167 0.000 0.749 54 L CB -0.933 41.196 42.059 0.117 0.000 0.901 54 L HN 0.504 nan 8.230 nan 0.000 0.433 55 Y N -0.800 119.548 120.300 0.080 0.000 2.128 55 Y HA -0.339 4.216 4.550 0.008 0.000 0.284 55 Y C 2.381 178.312 175.900 0.052 0.000 1.154 55 Y CA 2.241 60.373 58.100 0.053 0.000 1.149 55 Y CB -0.592 37.898 38.460 0.048 0.000 0.976 55 Y HN 0.296 nan 8.280 nan 0.000 0.505 56 F N 0.312 120.288 119.950 0.043 0.000 2.126 56 F HA -0.239 4.290 4.527 0.003 0.000 0.299 56 F C 2.444 178.157 175.800 -0.146 0.000 1.096 56 F CA 2.059 59.991 58.000 -0.112 0.000 1.255 56 F CB -0.687 38.165 39.000 -0.247 0.000 0.997 56 F HN -0.001 nan 8.300 nan 0.000 0.479 57 S N -0.182 115.585 115.700 0.111 0.000 2.368 57 S HA -0.179 4.296 4.470 0.008 0.000 0.225 57 S C 2.174 176.775 174.600 0.001 0.000 1.030 57 S CA 1.406 59.755 58.200 0.248 0.000 0.999 57 S CB -0.676 62.789 63.200 0.443 0.000 0.844 57 S HN 0.260 nan 8.310 nan 0.000 0.459 58 V N 2.064 121.907 119.914 -0.118 0.000 2.270 58 V HA -0.134 3.991 4.120 0.008 0.000 0.245 58 V C 2.490 178.394 176.094 -0.317 0.000 1.043 58 V CA 1.777 63.951 62.300 -0.211 0.000 1.014 58 V CB -0.876 30.816 31.823 -0.219 0.000 0.645 58 V HN 0.583 nan 8.190 nan 0.000 0.447 59 V N -2.617 117.010 119.914 -0.479 0.000 2.970 59 V HA -0.130 3.995 4.120 0.008 0.000 0.260 59 V C 2.002 177.875 176.094 -0.370 0.000 1.100 59 V CA 2.183 64.218 62.300 -0.442 0.000 1.122 59 V CB -0.989 30.502 31.823 -0.552 0.000 0.721 59 V HN 0.535 nan 8.190 nan 0.000 0.483 60 T N 1.134 115.420 114.554 -0.447 0.000 2.852 60 T HA 0.179 4.534 4.350 0.008 0.000 0.256 60 T C 1.830 176.397 174.700 -0.221 0.000 1.038 60 T CA 1.635 63.498 62.100 -0.395 0.000 1.141 60 T CB -0.257 68.288 68.868 -0.537 0.000 0.869 60 T HN 0.409 nan 8.240 nan 0.000 0.439 61 L N 1.629 122.728 121.223 -0.208 0.000 2.201 61 L HA -0.036 4.309 4.340 0.008 0.000 0.212 61 L C 2.682 179.471 176.870 -0.135 0.000 1.105 61 L CA 1.302 56.020 54.840 -0.202 0.000 0.775 61 L CB -0.924 40.964 42.059 -0.284 0.000 0.913 61 L HN 0.442 nan 8.230 nan 0.000 0.440 62 T N -4.962 109.486 114.554 -0.177 0.000 3.129 62 T HA -0.020 4.335 4.350 0.008 0.000 0.251 62 T C 1.176 175.939 174.700 0.105 0.000 1.117 62 T CA 0.693 62.689 62.100 -0.173 0.000 1.034 62 T CB -0.244 68.473 68.868 -0.252 0.000 0.968 62 T HN 0.464 nan 8.240 nan 0.000 0.526 63 T N -1.463 113.104 114.554 0.020 0.000 5.334 63 T HA -0.257 4.098 4.350 0.008 0.000 0.288 63 T C 1.058 175.741 174.700 -0.029 0.000 1.733 63 T CA 0.713 62.812 62.100 -0.002 0.000 2.925 63 T CB -2.765 66.124 68.868 0.034 0.000 1.649 63 T HN 0.359 nan 8.240 nan 0.000 1.007 64 V N 1.334 121.214 119.914 -0.058 0.000 2.307 64 V HA 0.251 4.376 4.120 0.008 0.000 0.245 64 V C 2.710 178.766 176.094 -0.063 0.000 1.045 64 V CA 1.978 64.246 62.300 -0.053 0.000 1.024 64 V CB -1.430 30.348 31.823 -0.075 0.000 0.651 64 V HN 1.927 nan 8.190 nan 0.000 0.449 65 G N 2.427 111.157 108.800 -0.118 0.000 2.323 65 G HA2 -0.287 3.678 3.960 0.008 0.000 0.292 65 G HA3 -0.287 3.678 3.960 0.008 0.000 0.292 65 G C 0.099 174.983 174.900 -0.028 0.000 1.040 65 G CA 0.555 45.592 45.100 -0.105 0.000 0.942 65 G HN 0.815 nan 8.290 nan 0.000 0.506 66 N N 0.081 118.783 118.700 0.004 0.000 2.802 66 N HA 0.341 5.087 4.740 0.008 0.000 0.288 66 N C 0.375 175.960 175.510 0.124 0.000 1.268 66 N CA 0.391 53.482 53.050 0.067 0.000 1.035 66 N CB 0.164 38.703 38.487 0.087 0.000 1.353 66 N HN 0.776 nan 8.380 nan 0.000 0.522 67 T N -3.940 110.687 114.554 0.121 0.000 2.841 67 T HA 0.655 5.010 4.350 0.008 0.000 0.296 67 T C -2.916 171.882 174.700 0.163 0.000 1.166 67 T CA -1.345 60.862 62.100 0.179 0.000 1.007 67 T CB 1.019 70.074 68.868 0.311 0.000 1.253 67 T HN -0.109 nan 8.240 nan 0.000 0.511 68 P HA 0.468 nan 4.420 nan 0.000 0.274 68 P C -2.404 175.004 177.300 0.179 0.000 1.256 68 P CA -1.232 61.940 63.100 0.119 0.000 0.795 68 P CB -0.098 31.646 31.700 0.073 0.000 1.038 69 P HA 0.331 nan 4.420 nan 0.000 0.279 69 P C -2.586 174.758 177.300 0.074 0.000 1.276 69 P CA -1.623 61.584 63.100 0.178 0.000 0.801 69 P CB -0.647 31.137 31.700 0.141 0.000 1.127 70 P HA 0.124 nan 4.420 nan 0.000 0.269 70 P C 0.691 178.010 177.300 0.033 0.000 1.215 70 P CA 0.159 63.248 63.100 -0.019 0.000 0.780 70 P CB 0.309 32.073 31.700 0.106 0.000 0.898 71 Q N -0.417 119.388 119.800 0.009 0.000 2.339 71 Q HA 0.042 4.387 4.340 0.008 0.000 0.205 71 Q C 0.672 176.702 176.000 0.050 0.000 0.925 71 Q CA 0.698 56.516 55.803 0.025 0.000 0.898 71 Q CB -0.092 28.647 28.738 0.001 0.000 1.013 71 Q HN 0.604 nan 8.270 nan 0.000 0.504 72 T N -1.599 112.995 114.554 0.067 0.000 2.928 72 T HA 0.164 4.519 4.350 0.008 0.000 0.284 72 T C 0.305 175.103 174.700 0.163 0.000 1.008 72 T CA -0.740 61.422 62.100 0.103 0.000 1.057 72 T CB 1.490 70.421 68.868 0.105 0.000 1.018 72 T HN -0.187 nan 8.240 nan 0.000 0.493 73 D N 0.207 120.707 120.400 0.166 0.000 2.144 73 D HA -0.031 4.615 4.640 0.008 0.000 0.200 73 D C 1.421 177.902 176.300 0.302 0.000 0.978 73 D CA 0.878 54.989 54.000 0.185 0.000 0.833 73 D CB -0.300 40.577 40.800 0.128 0.000 0.961 73 D HN 0.675 nan 8.370 nan 0.000 0.470 74 F N 1.136 121.166 119.950 0.133 0.000 2.134 74 F HA -0.165 4.366 4.527 0.008 0.000 0.299 74 F C 2.252 178.261 175.800 0.350 0.000 1.097 74 F CA 1.072 59.193 58.000 0.202 0.000 1.264 74 F CB 0.100 39.193 39.000 0.155 0.000 1.001 74 F HN 0.015 nan 8.300 nan 0.000 0.479 75 G N 0.323 109.382 108.800 0.431 0.000 2.418 75 G HA2 -0.267 3.699 3.960 0.008 0.000 0.217 75 G HA3 -0.267 3.699 3.960 0.008 0.000 0.217 75 G C 1.560 176.709 174.900 0.414 0.000 1.158 75 G CA 0.727 46.090 45.100 0.437 0.000 0.771 75 G HN 0.291 nan 8.290 nan 0.000 0.545 76 K N -0.110 120.479 120.400 0.316 0.000 2.057 76 K HA 0.101 4.426 4.320 0.008 0.000 0.206 76 K C 2.423 179.175 176.600 0.253 0.000 1.050 76 K CA 0.839 57.285 56.287 0.265 0.000 0.935 76 K CB -0.207 32.411 32.500 0.198 0.000 0.715 76 K HN 0.313 nan 8.250 nan 0.000 0.439 77 I N 0.293 121.025 120.570 0.269 0.000 2.179 77 I HA -0.269 3.906 4.170 0.008 0.000 0.242 77 I C 2.249 178.483 176.117 0.195 0.000 1.088 77 I CA 1.191 62.628 61.300 0.227 0.000 1.357 77 I CB -0.260 37.888 38.000 0.247 0.000 1.051 77 I HN 0.077 nan 8.210 nan 0.000 0.409 78 F N 1.767 121.738 119.950 0.035 0.000 2.126 78 F HA -0.260 4.271 4.527 0.007 0.000 0.299 78 F C 2.545 178.282 175.800 -0.105 0.000 1.096 78 F CA 2.079 59.925 58.000 -0.256 0.000 1.255 78 F CB -0.509 37.829 39.000 -1.104 0.000 0.997 78 F HN -0.063 nan 8.300 nan 0.000 0.479 79 T N 1.511 116.168 114.554 0.171 0.000 2.759 79 T HA -0.197 4.159 4.350 0.008 0.000 0.269 79 T C 2.084 176.864 174.700 0.132 0.000 1.042 79 T CA 1.916 64.179 62.100 0.271 0.000 1.140 79 T CB -0.479 68.667 68.868 0.464 0.000 0.864 79 T HN 0.296 nan 8.240 nan 0.000 0.455 80 I N 0.637 121.283 120.570 0.126 0.000 2.163 80 I HA -0.161 4.014 4.170 0.008 0.000 0.243 80 I C 2.245 178.469 176.117 0.177 0.000 1.085 80 I CA 1.340 62.733 61.300 0.155 0.000 1.347 80 I CB -0.359 37.750 38.000 0.181 0.000 1.044 80 I HN 0.207 nan 8.210 nan 0.000 0.408 81 L N -0.874 120.380 121.223 0.053 0.000 2.093 81 L HA -0.241 4.104 4.340 0.008 0.000 0.208 81 L C 2.620 179.460 176.870 -0.051 0.000 1.085 81 L CA 1.437 56.285 54.840 0.014 0.000 0.755 81 L CB -0.753 41.252 42.059 -0.088 0.000 0.904 81 L HN 0.252 nan 8.230 nan 0.000 0.435 82 Y N 0.695 120.735 120.300 -0.433 0.000 2.181 82 Y HA -0.271 4.283 4.550 0.007 0.000 0.288 82 Y C 2.481 178.270 175.900 -0.185 0.000 1.146 82 Y CA 1.400 59.232 58.100 -0.447 0.000 1.164 82 Y CB 0.084 38.145 38.460 -0.665 0.000 0.982 82 Y HN 0.028 nan 8.280 nan 0.000 0.515 83 I N -1.040 119.476 120.570 -0.091 0.000 2.163 83 I HA -0.328 3.847 4.170 0.008 0.000 0.240 83 I C 1.856 177.833 176.117 -0.233 0.000 1.081 83 I CA 1.317 62.488 61.300 -0.213 0.000 1.353 83 I CB -0.496 37.358 38.000 -0.244 0.000 1.054 83 I HN 0.136 nan 8.210 nan 0.000 0.407 84 F N 0.657 120.555 119.950 -0.087 0.000 2.171 84 F HA -0.181 4.352 4.527 0.009 0.000 0.300 84 F C 2.279 178.028 175.800 -0.085 0.000 1.090 84 F CA 1.491 59.447 58.000 -0.073 0.000 1.293 84 F CB -0.370 38.597 39.000 -0.055 0.000 1.013 84 F HN -0.014 nan 8.300 nan 0.000 0.486 85 I N -1.600 119.005 120.570 0.058 0.000 2.852 85 I HA 0.004 4.179 4.170 0.008 0.000 0.264 85 I C 2.412 178.477 176.117 -0.086 0.000 1.179 85 I CA 1.028 62.324 61.300 -0.007 0.000 1.480 85 I CB -0.611 37.379 38.000 -0.016 0.000 1.111 85 I HN 0.129 nan 8.210 nan 0.000 0.441 86 G N 0.575 109.254 108.800 -0.201 0.000 2.762 86 G HA2 -0.021 3.944 3.960 0.008 0.000 0.209 86 G HA3 -0.021 3.944 3.960 0.008 0.000 0.209 86 G C 1.589 176.378 174.900 -0.185 0.000 1.134 86 G CA -0.150 44.788 45.100 -0.271 0.000 0.781 86 G HN 0.158 nan 8.290 nan 0.000 0.528 87 I N 2.290 122.780 120.570 -0.133 0.000 2.179 87 I HA -0.079 4.096 4.170 0.008 0.000 0.242 87 I C 2.546 178.731 176.117 0.113 0.000 1.088 87 I CA 1.902 63.204 61.300 0.004 0.000 1.357 87 I CB -1.032 36.950 38.000 -0.031 0.000 1.051 87 I HN 0.162 nan 8.210 nan 0.000 0.409 88 G N 1.291 110.117 108.800 0.044 0.000 2.446 88 G HA2 -0.312 3.653 3.960 0.008 0.000 0.217 88 G HA3 -0.312 3.653 3.960 0.008 0.000 0.217 88 G C 1.651 176.598 174.900 0.079 0.000 1.168 88 G CA 1.100 46.237 45.100 0.062 0.000 0.771 88 G HN 0.460 nan 8.290 nan 0.000 0.551 89 L N 0.811 122.050 121.223 0.027 0.000 1.994 89 L HA -0.003 4.342 4.340 0.008 0.000 0.208 89 L C 2.930 179.813 176.870 0.023 0.000 1.071 89 L CA 1.605 56.453 54.840 0.014 0.000 0.745 89 L CB -0.799 41.236 42.059 -0.040 0.000 0.892 89 L HN 0.078 nan 8.230 nan 0.000 0.431 90 V N -0.377 119.513 119.914 -0.041 0.000 2.324 90 V HA -0.326 3.799 4.120 0.008 0.000 0.250 90 V C 2.378 178.410 176.094 -0.103 0.000 1.060 90 V CA 2.301 64.535 62.300 -0.111 0.000 1.042 90 V CB -0.818 30.856 31.823 -0.249 0.000 0.650 90 V HN 0.403 nan 8.190 nan 0.000 0.450 91 F N 0.903 120.861 119.950 0.014 0.000 2.407 91 F HA 0.090 4.621 4.527 0.007 0.000 0.299 91 F C 2.251 178.090 175.800 0.066 0.000 1.097 91 F CA 1.102 59.116 58.000 0.024 0.000 1.422 91 F CB -0.854 38.131 39.000 -0.026 0.000 1.067 91 F HN 0.185 nan 8.300 nan 0.000 0.539 92 G N -0.678 108.250 108.800 0.214 0.000 2.402 92 G HA2 -0.295 3.670 3.960 0.008 0.000 0.216 92 G HA3 -0.295 3.670 3.960 0.008 0.000 0.216 92 G C 1.648 176.659 174.900 0.185 0.000 1.162 92 G CA 0.516 45.730 45.100 0.191 0.000 0.777 92 G HN 0.406 nan 8.290 nan 0.000 0.539 93 F N 1.215 121.164 119.950 -0.002 0.000 2.146 93 F HA 0.045 4.576 4.527 0.008 0.000 0.298 93 F C 2.389 178.185 175.800 -0.008 0.000 1.096 93 F CA 1.115 59.076 58.000 -0.064 0.000 1.275 93 F CB -0.006 38.897 39.000 -0.162 0.000 1.008 93 F HN 0.077 nan 8.300 nan 0.000 0.480 94 I N -0.281 120.221 120.570 -0.112 0.000 2.315 94 I HA -0.288 3.887 4.170 0.008 0.000 0.248 94 I C 1.815 177.905 176.117 -0.045 0.000 1.117 94 I CA 1.412 62.609 61.300 -0.172 0.000 1.404 94 I CB -0.712 37.233 38.000 -0.093 0.000 1.071 94 I HN 0.168 nan 8.210 nan 0.000 0.419 95 H N 1.280 120.336 119.070 -0.023 0.000 2.562 95 H HA 0.014 4.575 4.556 0.008 0.000 0.272 95 H C 1.473 176.799 175.328 -0.004 0.000 1.019 95 H CA 0.848 56.904 56.048 0.014 0.000 1.160 95 H CB 0.159 29.956 29.762 0.059 0.000 1.334 95 H HN 0.048 nan 8.280 nan 0.000 0.611 96 K N -1.024 119.313 120.400 -0.106 0.000 2.504 96 K HA 0.045 4.370 4.320 0.008 0.000 0.203 96 K C 1.614 178.213 176.600 -0.002 0.000 1.350 96 K CA 0.158 56.410 56.287 -0.058 0.000 0.953 96 K CB -0.205 32.336 32.500 0.068 0.000 1.243 96 K HN 0.217 nan 8.250 nan 0.000 0.534 97 L N 1.426 122.571 121.223 -0.130 0.000 2.191 97 L HA 0.036 4.381 4.340 0.008 0.000 0.212 97 L C 1.573 178.400 176.870 -0.071 0.000 1.103 97 L CA 1.921 56.739 54.840 -0.038 0.000 0.769 97 L CB -0.264 41.577 42.059 -0.362 0.000 0.908 97 L HN 0.120 nan 8.230 nan 0.000 0.438 98 A N -2.651 120.113 122.820 -0.093 0.000 2.382 98 A HA 0.330 4.656 4.320 0.008 0.000 0.228 98 A C 1.706 179.238 177.584 -0.087 0.000 1.217 98 A CA 0.563 52.557 52.037 -0.072 0.000 0.923 98 A CB 0.081 19.055 19.000 -0.042 0.000 0.979 98 A HN 0.195 nan 8.150 nan 0.000 0.515 99 V N -0.030 119.807 119.914 -0.129 0.000 3.085 99 V HA 0.062 4.187 4.120 0.008 0.000 0.245 99 V C 1.051 177.070 176.094 -0.125 0.000 1.114 99 V CA 1.065 63.271 62.300 -0.157 0.000 1.108 99 V CB -0.152 31.481 31.823 -0.317 0.000 0.798 99 V HN 0.494 nan 8.190 nan 0.000 0.471 100 N N -0.789 117.842 118.700 -0.114 0.000 2.200 100 N HA 0.258 5.003 4.740 0.008 0.000 0.224 100 N C 0.561 175.976 175.510 -0.158 0.000 1.179 100 N CA 0.382 53.370 53.050 -0.104 0.000 0.877 100 N CB 2.035 40.486 38.487 -0.060 0.000 1.072 100 N HN 0.317 nan 8.380 nan 0.000 0.519 101 V N -0.651 119.159 119.914 -0.173 0.000 3.219 101 V HA 0.057 4.182 4.120 0.008 0.000 0.214 101 V C 1.640 177.646 176.094 -0.146 0.000 1.433 101 V CA 0.247 62.410 62.300 -0.230 0.000 1.301 101 V CB 0.395 31.983 31.823 -0.392 0.000 1.160 101 V HN -0.025 nan 8.190 nan 0.000 0.505 102 Q N 0.718 120.453 119.800 -0.108 0.000 2.302 102 Q HA 0.101 4.446 4.340 0.008 0.000 0.202 102 Q C 1.943 177.908 176.000 -0.059 0.000 0.936 102 Q CA 1.454 57.215 55.803 -0.071 0.000 0.886 102 Q CB -0.048 28.660 28.738 -0.050 0.000 0.986 102 Q HN 0.631 nan 8.270 nan 0.000 0.487 103 L N 0.226 121.410 121.223 -0.065 0.000 1.976 103 L HA -0.063 4.282 4.340 0.008 0.000 0.209 103 L C -0.924 175.917 176.870 -0.049 0.000 1.071 103 L CA 1.379 56.188 54.840 -0.053 0.000 0.746 103 L CB -0.990 41.035 42.059 -0.058 0.000 0.890 103 L HN 0.179 nan 8.230 nan 0.000 0.432 104 P HA -0.199 nan 4.420 nan 0.000 0.215 104 P C 1.935 179.207 177.300 -0.047 0.000 1.157 104 P CA 1.899 64.968 63.100 -0.052 0.000 0.868 104 P CB -0.062 31.600 31.700 -0.064 0.000 0.788 105 S N -0.626 115.042 115.700 -0.053 0.000 2.389 105 S HA -0.217 4.258 4.470 0.008 0.000 0.231 105 S C 1.781 176.362 174.600 -0.032 0.000 1.052 105 S CA 1.935 60.109 58.200 -0.044 0.000 1.053 105 S CB -1.061 62.110 63.200 -0.047 0.000 0.886 105 S HN 0.164 nan 8.310 nan 0.000 0.456 106 I N -1.659 118.893 120.570 -0.030 0.000 2.628 106 I HA 0.156 4.331 4.170 0.008 0.000 0.255 106 I C 2.270 178.374 176.117 -0.021 0.000 1.119 106 I CA 0.509 61.796 61.300 -0.023 0.000 1.448 106 I CB -0.611 37.377 38.000 -0.020 0.000 1.133 106 I HN 0.263 nan 8.210 nan 0.000 0.438 107 L N 1.745 122.954 121.223 -0.024 0.000 1.955 107 L HA -0.140 4.206 4.340 0.008 0.000 0.213 107 L C 2.607 179.465 176.870 -0.020 0.000 1.072 107 L CA 2.229 57.056 54.840 -0.021 0.000 0.755 107 L CB -0.827 41.218 42.059 -0.024 0.000 0.888 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 S N -0.220 115.465 115.700 -0.024 0.000 2.383 108 S HA -0.216 4.259 4.470 0.008 0.000 0.229 108 S C 1.785 176.373 174.600 -0.019 0.000 1.030 108 S CA 1.493 59.679 58.200 -0.022 0.000 1.002 108 S CB -0.750 62.435 63.200 -0.026 0.000 0.829 108 S HN 0.638 nan 8.310 nan 0.000 0.467 109 N N 1.069 119.757 118.700 -0.019 0.000 2.453 109 N HA -0.023 4.722 4.740 0.008 0.000 0.183 109 N C 1.135 176.637 175.510 -0.013 0.000 1.041 109 N CA 0.315 53.355 53.050 -0.016 0.000 0.900 109 N CB -0.270 38.207 38.487 -0.017 0.000 0.961 109 N HN 0.222 nan 8.380 nan 0.000 0.443 110 L N 0.512 121.727 121.223 -0.013 0.000 2.660 110 L HA 0.267 4.612 4.340 0.008 0.000 0.238 110 L C -0.749 176.115 176.870 -0.010 0.000 1.161 110 L CA 0.175 55.009 54.840 -0.011 0.000 0.937 110 L CB -0.132 41.920 42.059 -0.010 0.000 1.122 110 L HN -0.117 nan 8.230 nan 0.000 0.435 111 V N 1.001 120.909 119.914 -0.011 0.000 2.294 111 V HA 0.347 4.472 4.120 0.008 0.000 0.272 111 V C -1.334 174.755 176.094 -0.009 0.000 1.027 111 V CA -1.434 60.860 62.300 -0.010 0.000 0.823 111 V CB 0.315 32.132 31.823 -0.011 0.000 1.030 111 V HN 0.289 nan 8.190 nan 0.000 0.457 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 112 P CB 0.000 31.697 31.700 -0.006 0.000 0.726