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 3k04_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDTPPPQT 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 0.000 176.710 176.600 0.184 0.000 1.382 23 E CA 0.000 56.478 56.400 0.129 0.000 0.976 23 E CB 0.000 29.772 29.700 0.120 0.000 0.812 24 F N 2.904 122.907 119.950 0.087 0.000 2.095 24 F HA -0.162 4.371 4.527 0.010 0.000 0.298 24 F C 2.291 178.222 175.800 0.217 0.000 1.104 24 F CA 2.600 60.687 58.000 0.145 0.000 1.232 24 F CB -0.067 38.975 39.000 0.070 0.000 0.987 24 F HN 0.170 nan 8.300 nan 0.000 0.475 25 Q N -0.354 119.637 119.800 0.319 0.000 2.135 25 Q HA -0.174 4.172 4.340 0.010 0.000 0.204 25 Q C 2.287 178.366 176.000 0.133 0.000 0.981 25 Q CA 1.837 57.746 55.803 0.176 0.000 0.856 25 Q CB -0.393 28.424 28.738 0.131 0.000 0.902 25 Q HN 0.394 nan 8.270 nan 0.000 0.425 26 V N 0.790 120.769 119.914 0.108 0.000 2.453 26 V HA -0.198 3.928 4.120 0.010 0.000 0.247 26 V C 2.063 178.182 176.094 0.041 0.000 1.048 26 V CA 1.265 63.610 62.300 0.074 0.000 1.049 26 V CB -0.334 31.527 31.823 0.065 0.000 0.672 26 V HN 0.342 nan 8.190 nan 0.000 0.457 27 L N -1.248 120.004 121.223 0.049 0.000 2.201 27 L HA -0.130 4.216 4.340 0.010 0.000 0.212 27 L C 2.304 179.070 176.870 -0.173 0.000 1.105 27 L CA 1.433 56.291 54.840 0.029 0.000 0.775 27 L CB -0.524 41.648 42.059 0.187 0.000 0.913 27 L HN 0.363 nan 8.230 nan 0.000 0.440 28 F N 0.509 120.245 119.950 -0.357 0.000 2.051 28 F HA -0.224 4.309 4.527 0.011 0.000 0.296 28 F C 2.280 177.830 175.800 -0.418 0.000 1.122 28 F CA 1.814 59.465 58.000 -0.581 0.000 1.201 28 F CB -0.270 38.529 39.000 -0.335 0.000 0.978 28 F HN -0.264 nan 8.300 nan 0.000 0.472 29 V N 0.933 120.850 119.914 0.005 0.000 2.295 29 V HA -0.316 3.810 4.120 0.010 0.000 0.246 29 V C 2.504 178.499 176.094 -0.164 0.000 1.049 29 V CA 2.038 64.305 62.300 -0.053 0.000 1.024 29 V CB -0.870 30.993 31.823 0.068 0.000 0.648 29 V HN 0.408 nan 8.190 nan 0.000 0.447 30 L N -0.279 120.859 121.223 -0.141 0.000 2.046 30 L HA -0.191 4.155 4.340 0.010 0.000 0.208 30 L C 2.658 179.403 176.870 -0.209 0.000 1.077 30 L CA 2.004 56.766 54.840 -0.131 0.000 0.747 30 L CB -0.875 41.134 42.059 -0.084 0.000 0.896 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 T N -0.080 114.257 114.554 -0.362 0.000 2.746 31 T HA -0.131 4.225 4.350 0.010 0.000 0.267 31 T C 1.960 176.429 174.700 -0.385 0.000 1.039 31 T CA 1.000 62.835 62.100 -0.442 0.000 1.142 31 T CB -0.042 68.336 68.868 -0.818 0.000 0.866 31 T HN 0.080 nan 8.240 nan 0.000 0.444 32 I N 1.242 121.535 120.570 -0.461 0.000 2.127 32 I HA -0.118 4.058 4.170 0.010 0.000 0.241 32 I C 2.392 178.407 176.117 -0.170 0.000 1.075 32 I CA 1.418 62.507 61.300 -0.352 0.000 1.334 32 I CB -1.262 36.503 38.000 -0.392 0.000 1.040 32 I HN 0.282 nan 8.210 nan 0.000 0.405 33 L N 0.032 121.179 121.223 -0.127 0.000 2.042 33 L HA -0.233 4.113 4.340 0.010 0.000 0.210 33 L C 2.561 179.434 176.870 0.005 0.000 1.076 33 L CA 1.612 56.425 54.840 -0.045 0.000 0.749 33 L CB -1.028 41.012 42.059 -0.031 0.000 0.893 33 L HN 0.253 nan 8.230 nan 0.000 0.432 34 T N 0.255 114.802 114.554 -0.012 0.000 2.746 34 T HA -0.152 4.204 4.350 0.010 0.000 0.267 34 T C 1.957 176.775 174.700 0.196 0.000 1.039 34 T CA 1.229 63.375 62.100 0.077 0.000 1.142 34 T CB -0.209 68.631 68.868 -0.046 0.000 0.866 34 T HN 0.207 nan 8.240 nan 0.000 0.444 35 L N 0.107 121.378 121.223 0.079 0.000 2.156 35 L HA 0.049 4.395 4.340 0.010 0.000 0.208 35 L C 2.418 179.360 176.870 0.120 0.000 1.095 35 L CA 0.914 55.829 54.840 0.126 0.000 0.770 35 L CB -0.519 41.538 42.059 -0.003 0.000 0.914 35 L HN 0.266 nan 8.230 nan 0.000 0.439 36 I N -0.889 119.716 120.570 0.058 0.000 2.226 36 I HA -0.300 3.876 4.170 0.010 0.000 0.245 36 I C 2.834 178.992 176.117 0.068 0.000 1.100 36 I CA 1.325 62.653 61.300 0.046 0.000 1.374 36 I CB -0.232 37.777 38.000 0.014 0.000 1.057 36 I HN 0.217 nan 8.210 nan 0.000 0.413 37 S N 0.752 116.513 115.700 0.102 0.000 2.368 37 S HA -0.134 4.342 4.470 0.010 0.000 0.225 37 S C 2.112 176.748 174.600 0.059 0.000 1.030 37 S CA 1.654 59.914 58.200 0.101 0.000 0.999 37 S CB -0.598 62.708 63.200 0.177 0.000 0.844 37 S HN 0.552 nan 8.310 nan 0.000 0.459 38 G N 0.264 109.141 108.800 0.128 0.000 2.418 38 G HA2 -0.152 3.814 3.960 0.010 0.000 0.217 38 G HA3 -0.152 3.814 3.960 0.010 0.000 0.217 38 G C 1.517 176.514 174.900 0.162 0.000 1.158 38 G CA 1.467 46.589 45.100 0.037 0.000 0.771 38 G HN 0.558 nan 8.290 nan 0.000 0.545 39 T N 1.427 116.078 114.554 0.162 0.000 2.708 39 T HA -0.073 4.283 4.350 0.010 0.000 0.266 39 T C 2.386 177.105 174.700 0.031 0.000 1.037 39 T CA 1.104 63.282 62.100 0.131 0.000 1.146 39 T CB -0.170 68.753 68.868 0.090 0.000 0.865 39 T HN 0.254 nan 8.240 nan 0.000 0.435 40 I N 0.144 120.703 120.570 -0.019 0.000 2.179 40 I HA -0.122 4.054 4.170 0.010 0.000 0.242 40 I C 2.135 178.126 176.117 -0.210 0.000 1.088 40 I CA 1.315 62.563 61.300 -0.086 0.000 1.357 40 I CB -0.399 37.563 38.000 -0.064 0.000 1.051 40 I HN 0.145 nan 8.210 nan 0.000 0.409 41 F N 1.280 120.956 119.950 -0.457 0.000 2.075 41 F HA -0.292 4.239 4.527 0.008 0.000 0.297 41 F C 2.365 177.723 175.800 -0.736 0.000 1.113 41 F CA 1.757 59.269 58.000 -0.813 0.000 1.218 41 F CB -0.614 37.450 39.000 -1.560 0.000 0.984 41 F HN -0.039 nan 8.300 nan 0.000 0.472 42 Y N 0.275 120.392 120.300 -0.306 0.000 2.293 42 Y HA -0.192 4.365 4.550 0.013 0.000 0.291 42 Y C 2.906 178.606 175.900 -0.332 0.000 1.137 42 Y CA 1.117 59.017 58.100 -0.333 0.000 1.202 42 Y CB -0.803 37.577 38.460 -0.134 0.000 0.990 42 Y HN 0.203 nan 8.280 nan 0.000 0.537 43 S N -1.403 114.223 115.700 -0.124 0.000 2.383 43 S HA -0.151 4.324 4.470 0.010 0.000 0.227 43 S C 1.830 176.309 174.600 -0.201 0.000 1.026 43 S CA 1.547 59.676 58.200 -0.119 0.000 0.981 43 S CB -0.833 62.324 63.200 -0.073 0.000 0.818 43 S HN 0.342 nan 8.310 nan 0.000 0.472 44 T N 2.006 116.371 114.554 -0.315 0.000 2.770 44 T HA 0.113 4.469 4.350 0.010 0.000 0.258 44 T C 1.951 176.411 174.700 -0.399 0.000 1.039 44 T CA 1.312 63.213 62.100 -0.331 0.000 1.143 44 T CB -0.409 68.244 68.868 -0.359 0.000 0.866 44 T HN 0.275 nan 8.240 nan 0.000 0.428 45 V N 1.405 120.908 119.914 -0.684 0.000 2.535 45 V HA 0.030 4.156 4.120 0.010 0.000 0.246 45 V C 2.245 178.099 176.094 -0.400 0.000 1.045 45 V CA 1.200 63.105 62.300 -0.658 0.000 1.058 45 V CB -0.316 30.729 31.823 -1.297 0.000 0.689 45 V HN 0.360 nan 8.190 nan 0.000 0.461 46 E N 0.076 120.057 120.200 -0.365 0.000 2.474 46 E HA 0.176 4.532 4.350 0.010 0.000 0.195 46 E C 1.656 178.168 176.600 -0.146 0.000 1.039 46 E CA 0.694 56.980 56.400 -0.190 0.000 0.881 46 E CB 0.349 29.971 29.700 -0.131 0.000 0.970 46 E HN 0.600 nan 8.360 nan 0.000 0.486 47 G N 2.030 110.732 108.800 -0.163 0.000 2.249 47 G HA2 -0.291 3.675 3.960 0.010 0.000 0.273 47 G HA3 -0.291 3.675 3.960 0.010 0.000 0.273 47 G C 0.236 175.085 174.900 -0.085 0.000 1.036 47 G CA 0.360 45.391 45.100 -0.115 0.000 0.824 47 G HN 0.190 nan 8.290 nan 0.000 0.504 48 L N -0.776 120.399 121.223 -0.081 0.000 2.399 48 L HA 0.501 4.847 4.340 0.010 0.000 0.266 48 L C 1.456 178.307 176.870 -0.031 0.000 1.114 48 L CA -1.056 53.755 54.840 -0.048 0.000 0.804 48 L CB 0.676 42.716 42.059 -0.032 0.000 1.146 48 L HN 0.155 nan 8.230 nan 0.000 0.451 49 R N 1.863 122.353 120.500 -0.017 0.000 2.643 49 R HA 0.062 4.408 4.340 0.010 0.000 0.270 49 R C -1.574 174.731 176.300 0.009 0.000 1.061 49 R CA -1.265 54.829 56.100 -0.010 0.000 1.107 49 R CB 0.122 30.417 30.300 -0.008 0.000 0.999 49 R HN 0.355 nan 8.270 nan 0.000 0.460 50 P HA -0.238 nan 4.420 nan 0.000 0.216 50 P C 1.125 178.458 177.300 0.054 0.000 1.157 50 P CA 1.121 64.238 63.100 0.027 0.000 0.880 50 P CB 0.057 31.766 31.700 0.015 0.000 0.791 51 I N -0.355 120.244 120.570 0.047 0.000 2.286 51 I HA -0.213 3.962 4.170 0.010 0.000 0.248 51 I C 1.339 177.521 176.117 0.107 0.000 1.115 51 I CA 1.900 63.241 61.300 0.069 0.000 1.392 51 I CB -0.778 37.248 38.000 0.043 0.000 1.065 51 I HN -0.151 nan 8.210 nan 0.000 0.418 52 D N 0.666 121.114 120.400 0.081 0.000 2.183 52 D HA -0.045 4.601 4.640 0.010 0.000 0.203 52 D C 2.232 178.635 176.300 0.172 0.000 0.969 52 D CA 1.316 55.382 54.000 0.110 0.000 0.842 52 D CB -0.169 40.656 40.800 0.043 0.000 0.957 52 D HN 0.490 nan 8.370 nan 0.000 0.484 53 A N 0.869 123.769 122.820 0.134 0.000 1.930 53 A HA -0.108 4.218 4.320 0.010 0.000 0.217 53 A C 2.133 179.861 177.584 0.240 0.000 1.175 53 A CA 0.786 52.931 52.037 0.181 0.000 0.627 53 A CB -0.553 18.537 19.000 0.150 0.000 0.815 53 A HN 0.229 nan 8.150 nan 0.000 0.443 54 L N -1.703 119.633 121.223 0.189 0.000 2.056 54 L HA -0.095 4.251 4.340 0.010 0.000 0.207 54 L C 2.250 179.218 176.870 0.165 0.000 1.078 54 L CA 2.204 57.145 54.840 0.167 0.000 0.749 54 L CB -0.909 41.221 42.059 0.119 0.000 0.901 54 L HN 0.501 nan 8.230 nan 0.000 0.433 55 Y N -0.887 119.461 120.300 0.079 0.000 2.145 55 Y HA -0.324 4.231 4.550 0.009 0.000 0.286 55 Y C 2.387 178.315 175.900 0.046 0.000 1.145 55 Y CA 2.214 60.345 58.100 0.052 0.000 1.148 55 Y CB -0.536 37.951 38.460 0.046 0.000 0.981 55 Y HN 0.292 nan 8.280 nan 0.000 0.507 56 F N 0.254 120.238 119.950 0.056 0.000 2.126 56 F HA -0.251 4.278 4.527 0.004 0.000 0.299 56 F C 2.441 178.153 175.800 -0.147 0.000 1.096 56 F CA 2.055 59.990 58.000 -0.108 0.000 1.255 56 F CB -0.666 38.173 39.000 -0.268 0.000 0.997 56 F HN -0.019 nan 8.300 nan 0.000 0.479 57 S N -0.187 115.585 115.700 0.121 0.000 2.370 57 S HA -0.182 4.294 4.470 0.010 0.000 0.226 57 S C 2.163 176.781 174.600 0.030 0.000 1.033 57 S CA 1.413 59.765 58.200 0.253 0.000 1.011 57 S CB -0.653 62.798 63.200 0.419 0.000 0.852 57 S HN 0.262 nan 8.310 nan 0.000 0.457 58 V N 2.050 121.902 119.914 -0.103 0.000 2.307 58 V HA -0.137 3.989 4.120 0.010 0.000 0.245 58 V C 2.490 178.400 176.094 -0.306 0.000 1.045 58 V CA 1.766 63.946 62.300 -0.201 0.000 1.024 58 V CB -0.889 30.799 31.823 -0.225 0.000 0.651 58 V HN 0.578 nan 8.190 nan 0.000 0.449 59 V N -2.673 116.963 119.914 -0.463 0.000 2.809 59 V HA -0.147 3.979 4.120 0.010 0.000 0.256 59 V C 2.080 177.962 176.094 -0.354 0.000 1.080 59 V CA 2.200 64.245 62.300 -0.426 0.000 1.102 59 V CB -1.145 30.370 31.823 -0.514 0.000 0.705 59 V HN 0.523 nan 8.190 nan 0.000 0.475 60 T N 1.316 115.611 114.554 -0.433 0.000 2.732 60 T HA 0.117 4.473 4.350 0.010 0.000 0.261 60 T C 1.854 176.434 174.700 -0.200 0.000 1.040 60 T CA 1.843 63.720 62.100 -0.373 0.000 1.145 60 T CB -0.321 68.277 68.868 -0.451 0.000 0.866 60 T HN 0.411 nan 8.240 nan 0.000 0.427 61 L N 1.536 122.651 121.223 -0.180 0.000 2.275 61 L HA -0.041 4.304 4.340 0.010 0.000 0.215 61 L C 2.676 179.483 176.870 -0.106 0.000 1.119 61 L CA 1.330 56.064 54.840 -0.177 0.000 0.790 61 L CB -0.935 40.971 42.059 -0.256 0.000 0.919 61 L HN 0.456 nan 8.230 nan 0.000 0.443 62 T N -5.210 109.257 114.554 -0.145 0.000 3.107 62 T HA -0.008 4.348 4.350 0.010 0.000 0.249 62 T C 1.195 175.974 174.700 0.131 0.000 1.096 62 T CA 0.711 62.745 62.100 -0.109 0.000 1.012 62 T CB -0.103 68.635 68.868 -0.218 0.000 0.977 62 T HN 0.457 nan 8.240 nan 0.000 0.527 63 T N -1.496 113.071 114.554 0.021 0.000 6.386 63 T HA -0.267 4.089 4.350 0.010 0.000 0.278 63 T C 1.122 175.800 174.700 -0.037 0.000 2.163 63 T CA 0.750 62.844 62.100 -0.010 0.000 3.541 63 T CB -2.709 66.169 68.868 0.017 0.000 1.383 63 T HN 0.353 nan 8.240 nan 0.000 1.186 64 V N 1.651 121.529 119.914 -0.060 0.000 2.343 64 V HA 0.180 4.306 4.120 0.010 0.000 0.247 64 V C 2.653 178.703 176.094 -0.072 0.000 1.051 64 V CA 2.010 64.274 62.300 -0.060 0.000 1.036 64 V CB -1.487 30.284 31.823 -0.086 0.000 0.654 64 V HN 1.849 nan 8.190 nan 0.000 0.451 65 G N 2.025 110.746 108.800 -0.133 0.000 2.395 65 G HA2 -0.290 3.676 3.960 0.010 0.000 0.292 65 G HA3 -0.290 3.676 3.960 0.010 0.000 0.292 65 G C 0.247 175.120 174.900 -0.045 0.000 0.953 65 G CA 0.840 45.861 45.100 -0.131 0.000 1.207 65 G HN 0.788 nan 8.290 nan 0.000 0.503 66 D N -0.626 119.769 120.400 -0.008 0.000 2.339 66 D HA 0.093 4.739 4.640 0.010 0.000 0.217 66 D C 1.257 177.621 176.300 0.105 0.000 1.050 66 D CA 0.707 54.743 54.000 0.060 0.000 0.856 66 D CB -0.143 40.715 40.800 0.096 0.000 0.922 66 D HN 0.605 nan 8.370 nan 0.000 0.518 67 T N -2.800 111.827 114.554 0.122 0.000 2.952 67 T HA 0.637 4.993 4.350 0.010 0.000 0.286 67 T C -2.629 172.184 174.700 0.189 0.000 1.024 67 T CA -1.873 60.340 62.100 0.188 0.000 1.029 67 T CB 1.320 70.383 68.868 0.325 0.000 1.094 67 T HN -0.282 nan 8.240 nan 0.000 0.515 68 P HA 0.270 nan 4.420 nan 0.000 0.269 68 P C -2.177 175.243 177.300 0.200 0.000 1.209 68 P CA -0.941 62.240 63.100 0.134 0.000 0.776 68 P CB -0.240 31.508 31.700 0.080 0.000 0.876 69 P HA 0.242 nan 4.420 nan 0.000 0.274 69 P C -2.533 174.815 177.300 0.081 0.000 1.256 69 P CA -1.408 61.818 63.100 0.209 0.000 0.795 69 P CB -0.687 31.111 31.700 0.164 0.000 1.038 70 P HA 0.098 nan 4.420 nan 0.000 0.267 70 P C 0.599 177.925 177.300 0.043 0.000 1.200 70 P CA 0.258 63.353 63.100 -0.008 0.000 0.772 70 P CB 0.254 32.028 31.700 0.123 0.000 0.855 71 Q N -0.338 119.473 119.800 0.018 0.000 2.391 71 Q HA 0.053 4.399 4.340 0.010 0.000 0.211 71 Q C 0.624 176.655 176.000 0.053 0.000 0.908 71 Q CA 0.558 56.380 55.803 0.031 0.000 0.920 71 Q CB 0.018 28.760 28.738 0.007 0.000 1.056 71 Q HN 0.588 nan 8.270 nan 0.000 0.523 72 T N -1.751 112.844 114.554 0.068 0.000 2.928 72 T HA 0.168 4.523 4.350 0.010 0.000 0.284 72 T C 0.317 175.112 174.700 0.159 0.000 1.008 72 T CA -0.741 61.419 62.100 0.101 0.000 1.057 72 T CB 1.511 70.438 68.868 0.099 0.000 1.018 72 T HN -0.190 nan 8.240 nan 0.000 0.493 73 D N 0.288 120.786 120.400 0.163 0.000 2.144 73 D HA -0.046 4.600 4.640 0.010 0.000 0.199 73 D C 1.406 177.884 176.300 0.298 0.000 0.984 73 D CA 0.927 55.036 54.000 0.183 0.000 0.834 73 D CB -0.298 40.579 40.800 0.128 0.000 0.955 73 D HN 0.682 nan 8.370 nan 0.000 0.465 74 F N 1.099 121.125 119.950 0.128 0.000 2.134 74 F HA -0.161 4.372 4.527 0.010 0.000 0.299 74 F C 2.249 178.246 175.800 0.329 0.000 1.097 74 F CA 1.061 59.177 58.000 0.193 0.000 1.264 74 F CB 0.095 39.186 39.000 0.151 0.000 1.001 74 F HN 0.010 nan 8.300 nan 0.000 0.479 75 G N 0.393 109.431 108.800 0.396 0.000 2.418 75 G HA2 -0.275 3.691 3.960 0.010 0.000 0.217 75 G HA3 -0.275 3.691 3.960 0.010 0.000 0.217 75 G C 1.553 176.681 174.900 0.381 0.000 1.158 75 G CA 0.786 46.123 45.100 0.395 0.000 0.771 75 G HN 0.292 nan 8.290 nan 0.000 0.545 76 K N -0.088 120.492 120.400 0.299 0.000 2.025 76 K HA 0.080 4.405 4.320 0.010 0.000 0.207 76 K C 2.423 179.171 176.600 0.246 0.000 1.049 76 K CA 0.918 57.358 56.287 0.255 0.000 0.933 76 K CB -0.228 32.388 32.500 0.193 0.000 0.714 76 K HN 0.317 nan 8.250 nan 0.000 0.438 77 I N 0.256 120.984 120.570 0.264 0.000 2.179 77 I HA -0.271 3.904 4.170 0.010 0.000 0.242 77 I C 2.234 178.470 176.117 0.197 0.000 1.088 77 I CA 1.192 62.628 61.300 0.228 0.000 1.357 77 I CB -0.250 37.900 38.000 0.250 0.000 1.051 77 I HN 0.082 nan 8.210 nan 0.000 0.409 78 F N 1.695 121.666 119.950 0.036 0.000 2.095 78 F HA -0.265 4.267 4.527 0.008 0.000 0.298 78 F C 2.553 178.287 175.800 -0.110 0.000 1.104 78 F CA 2.123 59.975 58.000 -0.246 0.000 1.232 78 F CB -0.540 37.812 39.000 -1.080 0.000 0.987 78 F HN -0.062 nan 8.300 nan 0.000 0.475 79 T N 1.620 116.261 114.554 0.146 0.000 2.720 79 T HA -0.210 4.146 4.350 0.010 0.000 0.268 79 T C 2.082 176.861 174.700 0.132 0.000 1.037 79 T CA 1.988 64.242 62.100 0.257 0.000 1.144 79 T CB -0.511 68.635 68.868 0.462 0.000 0.864 79 T HN 0.300 nan 8.240 nan 0.000 0.444 80 I N 0.663 121.311 120.570 0.131 0.000 2.127 80 I HA -0.172 4.003 4.170 0.010 0.000 0.241 80 I C 2.266 178.497 176.117 0.190 0.000 1.075 80 I CA 1.378 62.778 61.300 0.166 0.000 1.334 80 I CB -0.390 37.723 38.000 0.189 0.000 1.040 80 I HN 0.207 nan 8.210 nan 0.000 0.405 81 L N -0.866 120.393 121.223 0.059 0.000 2.093 81 L HA -0.243 4.103 4.340 0.010 0.000 0.208 81 L C 2.627 179.468 176.870 -0.049 0.000 1.085 81 L CA 1.439 56.290 54.840 0.019 0.000 0.755 81 L CB -0.769 41.241 42.059 -0.082 0.000 0.904 81 L HN 0.251 nan 8.230 nan 0.000 0.435 82 Y N 0.755 120.801 120.300 -0.425 0.000 2.181 82 Y HA -0.274 4.281 4.550 0.009 0.000 0.288 82 Y C 2.487 178.280 175.900 -0.178 0.000 1.146 82 Y CA 1.467 59.304 58.100 -0.437 0.000 1.164 82 Y CB 0.057 38.128 38.460 -0.647 0.000 0.982 82 Y HN 0.015 nan 8.280 nan 0.000 0.515 83 I N -0.946 119.574 120.570 -0.083 0.000 2.142 83 I HA -0.346 3.830 4.170 0.010 0.000 0.240 83 I C 1.908 177.878 176.117 -0.245 0.000 1.078 83 I CA 1.463 62.637 61.300 -0.210 0.000 1.343 83 I CB -0.543 37.312 38.000 -0.242 0.000 1.046 83 I HN 0.143 nan 8.210 nan 0.000 0.405 84 F N 0.635 120.532 119.950 -0.088 0.000 2.171 84 F HA -0.185 4.349 4.527 0.010 0.000 0.300 84 F C 2.293 178.040 175.800 -0.089 0.000 1.090 84 F CA 1.501 59.456 58.000 -0.075 0.000 1.293 84 F CB -0.381 38.585 39.000 -0.056 0.000 1.013 84 F HN -0.012 nan 8.300 nan 0.000 0.486 85 I N -1.547 119.051 120.570 0.048 0.000 2.852 85 I HA -0.003 4.173 4.170 0.010 0.000 0.264 85 I C 2.435 178.494 176.117 -0.098 0.000 1.179 85 I CA 1.033 62.323 61.300 -0.016 0.000 1.480 85 I CB -0.626 37.359 38.000 -0.024 0.000 1.111 85 I HN 0.132 nan 8.210 nan 0.000 0.441 86 G N 0.615 109.285 108.800 -0.217 0.000 2.762 86 G HA2 -0.034 3.932 3.960 0.010 0.000 0.209 86 G HA3 -0.034 3.932 3.960 0.010 0.000 0.209 86 G C 1.603 176.387 174.900 -0.192 0.000 1.134 86 G CA -0.148 44.779 45.100 -0.288 0.000 0.781 86 G HN 0.164 nan 8.290 nan 0.000 0.528 87 I N 2.310 122.796 120.570 -0.141 0.000 2.163 87 I HA -0.089 4.087 4.170 0.010 0.000 0.243 87 I C 2.540 178.724 176.117 0.112 0.000 1.085 87 I CA 1.904 63.203 61.300 -0.001 0.000 1.347 87 I CB -1.023 36.953 38.000 -0.040 0.000 1.044 87 I HN 0.164 nan 8.210 nan 0.000 0.408 88 G N 1.198 110.023 108.800 0.042 0.000 2.446 88 G HA2 -0.301 3.665 3.960 0.010 0.000 0.217 88 G HA3 -0.301 3.665 3.960 0.010 0.000 0.217 88 G C 1.643 176.592 174.900 0.081 0.000 1.168 88 G CA 1.020 46.160 45.100 0.066 0.000 0.771 88 G HN 0.457 nan 8.290 nan 0.000 0.551 89 L N 0.852 122.090 121.223 0.026 0.000 2.017 89 L HA 0.011 4.357 4.340 0.010 0.000 0.208 89 L C 2.900 179.785 176.870 0.025 0.000 1.073 89 L CA 1.535 56.382 54.840 0.013 0.000 0.745 89 L CB -0.733 41.299 42.059 -0.046 0.000 0.894 89 L HN 0.076 nan 8.230 nan 0.000 0.432 90 V N -0.452 119.440 119.914 -0.036 0.000 2.332 90 V HA -0.306 3.820 4.120 0.010 0.000 0.248 90 V C 2.356 178.386 176.094 -0.107 0.000 1.055 90 V CA 2.225 64.462 62.300 -0.104 0.000 1.038 90 V CB -0.799 30.876 31.823 -0.246 0.000 0.651 90 V HN 0.387 nan 8.190 nan 0.000 0.450 91 F N 0.938 120.903 119.950 0.025 0.000 2.367 91 F HA 0.095 4.626 4.527 0.008 0.000 0.298 91 F C 2.289 178.132 175.800 0.072 0.000 1.094 91 F CA 1.128 59.146 58.000 0.031 0.000 1.409 91 F CB -0.911 38.076 39.000 -0.021 0.000 1.064 91 F HN 0.184 nan 8.300 nan 0.000 0.528 92 G N -0.507 108.427 108.800 0.222 0.000 2.402 92 G HA2 -0.305 3.661 3.960 0.010 0.000 0.216 92 G HA3 -0.305 3.661 3.960 0.010 0.000 0.216 92 G C 1.662 176.676 174.900 0.190 0.000 1.162 92 G CA 0.614 45.833 45.100 0.198 0.000 0.777 92 G HN 0.405 nan 8.290 nan 0.000 0.539 93 F N 1.252 121.206 119.950 0.008 0.000 2.134 93 F HA -0.004 4.528 4.527 0.009 0.000 0.299 93 F C 2.429 178.230 175.800 0.001 0.000 1.097 93 F CA 1.252 59.222 58.000 -0.050 0.000 1.264 93 F CB -0.051 38.865 39.000 -0.140 0.000 1.001 93 F HN 0.083 nan 8.300 nan 0.000 0.479 94 I N -0.210 120.268 120.570 -0.153 0.000 2.286 94 I HA -0.304 3.872 4.170 0.010 0.000 0.248 94 I C 1.690 177.770 176.117 -0.062 0.000 1.115 94 I CA 1.477 62.651 61.300 -0.210 0.000 1.392 94 I CB -0.721 37.210 38.000 -0.116 0.000 1.065 94 I HN 0.183 nan 8.210 nan 0.000 0.418 95 H N 1.416 120.465 119.070 -0.036 0.000 2.572 95 H HA 0.029 4.591 4.556 0.010 0.000 0.278 95 H C 1.269 176.593 175.328 -0.006 0.000 1.050 95 H CA 0.700 56.753 56.048 0.008 0.000 1.168 95 H CB 0.060 29.856 29.762 0.056 0.000 1.316 95 H HN 0.080 nan 8.280 nan 0.000 0.610 96 K N -1.131 119.198 120.400 -0.118 0.000 2.631 96 K HA 0.025 4.351 4.320 0.010 0.000 0.200 96 K C 1.545 178.147 176.600 0.003 0.000 1.481 96 K CA 0.174 56.423 56.287 -0.064 0.000 1.087 96 K CB -0.360 32.179 32.500 0.065 0.000 1.502 96 K HN 0.215 nan 8.250 nan 0.000 0.560 97 L N 1.595 122.748 121.223 -0.117 0.000 2.265 97 L HA 0.013 4.359 4.340 0.010 0.000 0.215 97 L C 1.576 178.409 176.870 -0.061 0.000 1.117 97 L CA 1.969 56.803 54.840 -0.011 0.000 0.782 97 L CB -0.231 41.618 42.059 -0.349 0.000 0.914 97 L HN 0.168 nan 8.230 nan 0.000 0.441 98 A N -2.719 120.048 122.820 -0.088 0.000 2.287 98 A HA 0.279 4.604 4.320 0.010 0.000 0.214 98 A C 1.793 179.326 177.584 -0.085 0.000 1.228 98 A CA 0.589 52.584 52.037 -0.069 0.000 0.939 98 A CB 0.028 19.005 19.000 -0.039 0.000 0.992 98 A HN 0.160 nan 8.150 nan 0.000 0.502 99 V N 0.385 120.221 119.914 -0.129 0.000 2.992 99 V HA -0.004 4.122 4.120 0.010 0.000 0.250 99 V C 1.184 177.197 176.094 -0.135 0.000 1.090 99 V CA 1.739 63.938 62.300 -0.168 0.000 1.101 99 V CB -0.420 31.181 31.823 -0.370 0.000 0.743 99 V HN 0.548 nan 8.190 nan 0.000 0.468 100 N N -1.471 117.158 118.700 -0.120 0.000 2.159 100 N HA 0.214 4.960 4.740 0.010 0.000 0.217 100 N C 0.657 176.067 175.510 -0.167 0.000 1.223 100 N CA 0.230 53.214 53.050 -0.109 0.000 0.896 100 N CB 1.646 40.096 38.487 -0.062 0.000 1.064 100 N HN 0.242 nan 8.380 nan 0.000 0.518 101 V N -0.737 119.063 119.914 -0.189 0.000 3.141 101 V HA 0.106 4.232 4.120 0.010 0.000 0.225 101 V C 1.444 177.442 176.094 -0.160 0.000 1.352 101 V CA 0.375 62.521 62.300 -0.257 0.000 1.316 101 V CB 0.307 31.863 31.823 -0.446 0.000 1.126 101 V HN -0.001 nan 8.190 nan 0.000 0.493 102 Q N 0.543 120.274 119.800 -0.115 0.000 2.354 102 Q HA 0.141 4.487 4.340 0.010 0.000 0.203 102 Q C 1.838 177.801 176.000 -0.061 0.000 0.933 102 Q CA 1.103 56.861 55.803 -0.075 0.000 0.901 102 Q CB 0.068 28.776 28.738 -0.051 0.000 1.007 102 Q HN 0.642 nan 8.270 nan 0.000 0.495 103 L N 0.107 121.290 121.223 -0.067 0.000 1.988 103 L HA 0.004 4.350 4.340 0.010 0.000 0.207 103 L C -0.955 175.885 176.870 -0.050 0.000 1.071 103 L CA 1.169 55.977 54.840 -0.053 0.000 0.744 103 L CB -0.902 41.122 42.059 -0.058 0.000 0.893 103 L HN 0.156 nan 8.230 nan 0.000 0.433 104 P HA -0.197 nan 4.420 nan 0.000 0.213 104 P C 1.914 179.185 177.300 -0.048 0.000 1.170 104 P CA 1.901 64.968 63.100 -0.054 0.000 0.898 104 P CB -0.079 31.582 31.700 -0.065 0.000 0.787 105 S N -0.643 115.023 115.700 -0.057 0.000 2.400 105 S HA -0.224 4.252 4.470 0.010 0.000 0.234 105 S C 1.765 176.344 174.600 -0.035 0.000 1.049 105 S CA 1.898 60.069 58.200 -0.048 0.000 1.039 105 S CB -1.087 62.081 63.200 -0.053 0.000 0.856 105 S HN 0.192 nan 8.310 nan 0.000 0.465 106 I N -2.033 118.518 120.570 -0.033 0.000 2.731 106 I HA 0.176 4.352 4.170 0.010 0.000 0.260 106 I C 2.197 178.301 176.117 -0.022 0.000 1.138 106 I CA 0.465 61.751 61.300 -0.024 0.000 1.461 106 I CB -0.509 37.479 38.000 -0.021 0.000 1.128 106 I HN 0.264 nan 8.210 nan 0.000 0.438 107 L N 1.707 122.915 121.223 -0.025 0.000 1.976 107 L HA -0.115 4.231 4.340 0.010 0.000 0.209 107 L C 2.597 179.454 176.870 -0.021 0.000 1.071 107 L CA 2.202 57.029 54.840 -0.022 0.000 0.746 107 L CB -0.780 41.264 42.059 -0.025 0.000 0.890 107 L HN 0.238 nan 8.230 nan 0.000 0.432 108 S N -0.179 115.507 115.700 -0.024 0.000 2.383 108 S HA -0.224 4.251 4.470 0.010 0.000 0.229 108 S C 1.796 176.385 174.600 -0.019 0.000 1.030 108 S CA 1.563 59.750 58.200 -0.022 0.000 1.002 108 S CB -0.727 62.457 63.200 -0.026 0.000 0.829 108 S HN 0.634 nan 8.310 nan 0.000 0.467 109 N N 1.038 119.726 118.700 -0.020 0.000 2.396 109 N HA -0.007 4.739 4.740 0.010 0.000 0.180 109 N C 1.273 176.775 175.510 -0.013 0.000 1.028 109 N CA 0.299 53.339 53.050 -0.016 0.000 0.893 109 N CB -0.290 38.187 38.487 -0.017 0.000 0.967 109 N HN 0.221 nan 8.380 nan 0.000 0.440 110 L N 0.325 121.541 121.223 -0.013 0.000 2.622 110 L HA 0.217 4.563 4.340 0.010 0.000 0.233 110 L C -0.537 176.327 176.870 -0.010 0.000 1.156 110 L CA 0.336 55.169 54.840 -0.011 0.000 0.866 110 L CB -0.144 41.909 42.059 -0.011 0.000 0.980 110 L HN -0.110 nan 8.230 nan 0.000 0.448 111 V N 1.362 121.269 119.914 -0.011 0.000 2.348 111 V HA 0.289 4.415 4.120 0.010 0.000 0.270 111 V C -1.294 174.795 176.094 -0.009 0.000 1.037 111 V CA -1.517 60.777 62.300 -0.010 0.000 0.872 111 V CB 0.238 32.054 31.823 -0.011 0.000 1.002 111 V HN 0.255 nan 8.190 nan 0.000 0.464 112 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