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 3k0g_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGETPPPQT 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 0.000 176.705 176.600 0.175 0.000 1.382 23 E CA 0.000 56.476 56.400 0.126 0.000 0.976 23 E CB 0.000 29.767 29.700 0.111 0.000 0.812 24 F N 2.702 122.699 119.950 0.077 0.000 2.161 24 F HA -0.172 4.364 4.527 0.014 0.000 0.300 24 F C 2.117 178.040 175.800 0.204 0.000 1.089 24 F CA 2.366 60.438 58.000 0.121 0.000 1.282 24 F CB 0.075 39.096 39.000 0.035 0.000 1.010 24 F HN 0.131 nan 8.300 nan 0.000 0.485 25 Q N 0.198 120.176 119.800 0.298 0.000 2.084 25 Q HA -0.143 4.206 4.340 0.014 0.000 0.202 25 Q C 2.378 178.468 176.000 0.150 0.000 0.978 25 Q CA 2.061 58.002 55.803 0.230 0.000 0.844 25 Q CB -0.947 27.908 28.738 0.195 0.000 0.898 25 Q HN 0.386 nan 8.270 nan 0.000 0.426 26 V N 0.343 120.320 119.914 0.105 0.000 2.261 26 V HA -0.238 3.890 4.120 0.014 0.000 0.246 26 V C 2.141 178.246 176.094 0.018 0.000 1.047 26 V CA 1.578 63.913 62.300 0.058 0.000 1.015 26 V CB -0.647 31.208 31.823 0.054 0.000 0.642 26 V HN 0.331 nan 8.190 nan 0.000 0.446 27 L N -1.094 120.151 121.223 0.037 0.000 2.127 27 L HA -0.215 4.133 4.340 0.014 0.000 0.211 27 L C 2.405 179.186 176.870 -0.147 0.000 1.089 27 L CA 1.748 56.606 54.840 0.030 0.000 0.757 27 L CB -0.613 41.562 42.059 0.194 0.000 0.899 27 L HN 0.377 nan 8.230 nan 0.000 0.434 28 F N 0.218 119.966 119.950 -0.336 0.000 2.134 28 F HA -0.190 4.345 4.527 0.014 0.000 0.299 28 F C 2.222 177.789 175.800 -0.388 0.000 1.097 28 F CA 1.472 59.131 58.000 -0.569 0.000 1.264 28 F CB -0.353 38.450 39.000 -0.329 0.000 1.001 28 F HN -0.252 nan 8.300 nan 0.000 0.479 29 V N 0.623 120.386 119.914 -0.252 0.000 2.307 29 V HA -0.299 3.830 4.120 0.014 0.000 0.245 29 V C 2.514 178.439 176.094 -0.280 0.000 1.045 29 V CA 2.023 64.159 62.300 -0.274 0.000 1.024 29 V CB -0.780 30.991 31.823 -0.087 0.000 0.651 29 V HN 0.348 nan 8.190 nan 0.000 0.449 30 L N -0.316 120.781 121.223 -0.210 0.000 2.083 30 L HA -0.174 4.174 4.340 0.014 0.000 0.209 30 L C 2.577 179.306 176.870 -0.235 0.000 1.083 30 L CA 1.909 56.647 54.840 -0.171 0.000 0.752 30 L CB -0.886 41.108 42.059 -0.108 0.000 0.899 30 L HN 0.352 nan 8.230 nan 0.000 0.433 31 T N -0.261 114.067 114.554 -0.377 0.000 2.812 31 T HA -0.061 4.297 4.350 0.014 0.000 0.264 31 T C 1.949 176.412 174.700 -0.395 0.000 1.042 31 T CA 0.845 62.687 62.100 -0.429 0.000 1.140 31 T CB 0.004 68.432 68.868 -0.734 0.000 0.870 31 T HN 0.058 nan 8.240 nan 0.000 0.445 32 I N 1.416 121.672 120.570 -0.523 0.000 2.226 32 I HA -0.073 4.106 4.170 0.014 0.000 0.245 32 I C 2.336 178.318 176.117 -0.225 0.000 1.100 32 I CA 1.237 62.278 61.300 -0.431 0.000 1.374 32 I CB -1.328 36.313 38.000 -0.598 0.000 1.057 32 I HN 0.273 nan 8.210 nan 0.000 0.413 33 L N 0.051 121.158 121.223 -0.192 0.000 2.083 33 L HA -0.208 4.141 4.340 0.014 0.000 0.209 33 L C 2.539 179.395 176.870 -0.023 0.000 1.083 33 L CA 1.488 56.273 54.840 -0.092 0.000 0.752 33 L CB -1.028 40.983 42.059 -0.080 0.000 0.899 33 L HN 0.240 nan 8.230 nan 0.000 0.433 34 T N 0.318 114.850 114.554 -0.036 0.000 2.746 34 T HA -0.139 4.220 4.350 0.014 0.000 0.267 34 T C 1.984 176.797 174.700 0.189 0.000 1.039 34 T CA 1.172 63.308 62.100 0.059 0.000 1.142 34 T CB -0.202 68.629 68.868 -0.061 0.000 0.866 34 T HN 0.200 nan 8.240 nan 0.000 0.444 35 L N 0.164 121.435 121.223 0.080 0.000 2.093 35 L HA 0.032 4.381 4.340 0.014 0.000 0.208 35 L C 2.435 179.386 176.870 0.135 0.000 1.085 35 L CA 0.974 55.898 54.840 0.140 0.000 0.755 35 L CB -0.544 41.528 42.059 0.023 0.000 0.904 35 L HN 0.265 nan 8.230 nan 0.000 0.435 36 I N -0.899 119.708 120.570 0.060 0.000 2.226 36 I HA -0.306 3.873 4.170 0.014 0.000 0.245 36 I C 2.843 179.004 176.117 0.073 0.000 1.100 36 I CA 1.338 62.666 61.300 0.045 0.000 1.374 36 I CB -0.256 37.746 38.000 0.002 0.000 1.057 36 I HN 0.218 nan 8.210 nan 0.000 0.413 37 S N 0.760 116.525 115.700 0.108 0.000 2.368 37 S HA -0.141 4.338 4.470 0.014 0.000 0.225 37 S C 2.114 176.770 174.600 0.094 0.000 1.030 37 S CA 1.704 59.973 58.200 0.116 0.000 0.999 37 S CB -0.616 62.694 63.200 0.185 0.000 0.844 37 S HN 0.554 nan 8.310 nan 0.000 0.459 38 G N 0.135 109.035 108.800 0.167 0.000 2.408 38 G HA2 -0.136 3.833 3.960 0.014 0.000 0.217 38 G HA3 -0.136 3.833 3.960 0.014 0.000 0.217 38 G C 1.508 176.527 174.900 0.197 0.000 1.150 38 G CA 1.426 46.563 45.100 0.061 0.000 0.776 38 G HN 0.558 nan 8.290 nan 0.000 0.542 39 T N 1.407 116.074 114.554 0.189 0.000 2.708 39 T HA -0.068 4.291 4.350 0.014 0.000 0.266 39 T C 2.381 177.113 174.700 0.055 0.000 1.037 39 T CA 1.064 63.256 62.100 0.153 0.000 1.146 39 T CB -0.157 68.776 68.868 0.108 0.000 0.865 39 T HN 0.252 nan 8.240 nan 0.000 0.435 40 I N 0.161 120.732 120.570 0.001 0.000 2.179 40 I HA -0.117 4.062 4.170 0.014 0.000 0.242 40 I C 2.133 178.141 176.117 -0.181 0.000 1.088 40 I CA 1.301 62.559 61.300 -0.070 0.000 1.357 40 I CB -0.407 37.559 38.000 -0.056 0.000 1.051 40 I HN 0.144 nan 8.210 nan 0.000 0.409 41 F N 1.346 121.049 119.950 -0.412 0.000 2.046 41 F HA -0.314 4.220 4.527 0.012 0.000 0.297 41 F C 2.395 177.804 175.800 -0.651 0.000 1.123 41 F CA 1.808 59.364 58.000 -0.740 0.000 1.199 41 F CB -0.672 37.420 39.000 -1.513 0.000 0.972 41 F HN -0.033 nan 8.300 nan 0.000 0.474 42 Y N 0.375 120.500 120.300 -0.291 0.000 2.242 42 Y HA -0.212 4.348 4.550 0.017 0.000 0.291 42 Y C 2.941 178.660 175.900 -0.301 0.000 1.137 42 Y CA 1.252 59.169 58.100 -0.304 0.000 1.181 42 Y CB -0.847 37.540 38.460 -0.122 0.000 0.989 42 Y HN 0.210 nan 8.280 nan 0.000 0.527 43 S N -1.417 114.233 115.700 -0.083 0.000 2.402 43 S HA -0.158 4.321 4.470 0.014 0.000 0.229 43 S C 1.806 176.304 174.600 -0.171 0.000 1.021 43 S CA 1.598 59.744 58.200 -0.090 0.000 0.974 43 S CB -0.823 62.346 63.200 -0.052 0.000 0.800 43 S HN 0.354 nan 8.310 nan 0.000 0.484 44 T N 1.886 116.271 114.554 -0.282 0.000 2.814 44 T HA 0.135 4.494 4.350 0.014 0.000 0.254 44 T C 1.945 176.429 174.700 -0.360 0.000 1.037 44 T CA 1.187 63.105 62.100 -0.303 0.000 1.143 44 T CB -0.388 68.278 68.868 -0.337 0.000 0.866 44 T HN 0.269 nan 8.240 nan 0.000 0.431 45 V N 1.506 121.057 119.914 -0.605 0.000 2.488 45 V HA 0.013 4.142 4.120 0.014 0.000 0.246 45 V C 2.312 178.223 176.094 -0.305 0.000 1.046 45 V CA 1.262 63.236 62.300 -0.543 0.000 1.053 45 V CB -0.325 30.895 31.823 -1.005 0.000 0.679 45 V HN 0.360 nan 8.190 nan 0.000 0.458 46 E N -0.029 120.003 120.200 -0.280 0.000 2.472 46 E HA 0.171 4.529 4.350 0.014 0.000 0.196 46 E C 1.652 178.186 176.600 -0.110 0.000 1.033 46 E CA 0.713 57.033 56.400 -0.134 0.000 0.886 46 E CB 0.369 30.015 29.700 -0.089 0.000 0.944 46 E HN 0.596 nan 8.360 nan 0.000 0.492 47 G N 2.028 110.750 108.800 -0.131 0.000 2.246 47 G HA2 -0.282 3.686 3.960 0.014 0.000 0.273 47 G HA3 -0.282 3.686 3.960 0.014 0.000 0.273 47 G C 0.152 175.012 174.900 -0.066 0.000 1.055 47 G CA 0.350 45.394 45.100 -0.093 0.000 0.851 47 G HN 0.167 nan 8.290 nan 0.000 0.500 48 L N -0.813 120.374 121.223 -0.060 0.000 2.379 48 L HA 0.555 4.904 4.340 0.014 0.000 0.269 48 L C 1.390 178.250 176.870 -0.017 0.000 1.084 48 L CA -1.168 53.654 54.840 -0.030 0.000 0.802 48 L CB 0.820 42.870 42.059 -0.016 0.000 1.175 48 L HN 0.153 nan 8.230 nan 0.000 0.448 49 R N 1.867 122.364 120.500 -0.005 0.000 2.643 49 R HA 0.060 4.408 4.340 0.014 0.000 0.270 49 R C -1.575 174.736 176.300 0.019 0.000 1.061 49 R CA -1.213 54.887 56.100 -0.000 0.000 1.107 49 R CB 0.051 30.351 30.300 0.000 0.000 0.999 49 R HN 0.353 nan 8.270 nan 0.000 0.460 50 P HA -0.253 nan 4.420 nan 0.000 0.217 50 P C 1.108 178.446 177.300 0.063 0.000 1.158 50 P CA 1.152 64.273 63.100 0.036 0.000 0.887 50 P CB 0.054 31.768 31.700 0.023 0.000 0.792 51 I N -0.320 120.283 120.570 0.055 0.000 2.286 51 I HA -0.211 3.968 4.170 0.014 0.000 0.248 51 I C 1.391 177.576 176.117 0.112 0.000 1.115 51 I CA 1.873 63.217 61.300 0.074 0.000 1.392 51 I CB -0.851 37.176 38.000 0.045 0.000 1.065 51 I HN -0.143 nan 8.210 nan 0.000 0.418 52 D N 0.584 121.037 120.400 0.089 0.000 2.183 52 D HA -0.051 4.598 4.640 0.014 0.000 0.203 52 D C 2.208 178.627 176.300 0.199 0.000 0.969 52 D CA 1.301 55.377 54.000 0.126 0.000 0.842 52 D CB -0.113 40.724 40.800 0.061 0.000 0.957 52 D HN 0.486 nan 8.370 nan 0.000 0.484 53 A N 0.816 123.726 122.820 0.151 0.000 1.929 53 A HA -0.101 4.228 4.320 0.014 0.000 0.216 53 A C 2.126 179.857 177.584 0.244 0.000 1.176 53 A CA 0.733 52.882 52.037 0.186 0.000 0.628 53 A CB -0.485 18.610 19.000 0.158 0.000 0.816 53 A HN 0.228 nan 8.150 nan 0.000 0.444 54 L N -1.642 119.703 121.223 0.204 0.000 2.072 54 L HA -0.069 4.279 4.340 0.014 0.000 0.205 54 L C 2.255 179.239 176.870 0.190 0.000 1.079 54 L CA 2.211 57.163 54.840 0.188 0.000 0.752 54 L CB -0.890 41.253 42.059 0.141 0.000 0.906 54 L HN 0.512 nan 8.230 nan 0.000 0.436 55 Y N -0.863 119.494 120.300 0.095 0.000 2.181 55 Y HA -0.299 4.258 4.550 0.012 0.000 0.288 55 Y C 2.323 178.258 175.900 0.059 0.000 1.146 55 Y CA 2.048 60.188 58.100 0.067 0.000 1.164 55 Y CB -0.567 37.928 38.460 0.058 0.000 0.982 55 Y HN 0.277 nan 8.280 nan 0.000 0.515 56 F N 0.349 120.315 119.950 0.025 0.000 2.134 56 F HA -0.215 4.316 4.527 0.008 0.000 0.299 56 F C 2.434 178.126 175.800 -0.180 0.000 1.097 56 F CA 2.032 59.942 58.000 -0.150 0.000 1.264 56 F CB -0.608 38.234 39.000 -0.264 0.000 1.001 56 F HN 0.003 nan 8.300 nan 0.000 0.479 57 S N -0.158 115.628 115.700 0.144 0.000 2.368 57 S HA -0.178 4.301 4.470 0.014 0.000 0.225 57 S C 2.148 176.800 174.600 0.087 0.000 1.030 57 S CA 1.406 59.786 58.200 0.300 0.000 0.999 57 S CB -0.630 62.840 63.200 0.450 0.000 0.844 57 S HN 0.256 nan 8.310 nan 0.000 0.459 58 V N 2.082 121.967 119.914 -0.048 0.000 2.307 58 V HA -0.139 3.990 4.120 0.014 0.000 0.245 58 V C 2.503 178.447 176.094 -0.251 0.000 1.045 58 V CA 1.767 63.986 62.300 -0.135 0.000 1.024 58 V CB -0.912 30.833 31.823 -0.129 0.000 0.651 58 V HN 0.580 nan 8.190 nan 0.000 0.449 59 V N -2.625 117.032 119.914 -0.428 0.000 2.809 59 V HA -0.151 3.977 4.120 0.014 0.000 0.256 59 V C 2.101 177.987 176.094 -0.346 0.000 1.080 59 V CA 2.221 64.267 62.300 -0.424 0.000 1.102 59 V CB -1.146 30.321 31.823 -0.593 0.000 0.705 59 V HN 0.521 nan 8.190 nan 0.000 0.475 60 T N 1.445 115.759 114.554 -0.400 0.000 2.732 60 T HA 0.075 4.434 4.350 0.014 0.000 0.261 60 T C 1.857 176.463 174.700 -0.156 0.000 1.040 60 T CA 1.997 63.907 62.100 -0.317 0.000 1.145 60 T CB -0.359 68.322 68.868 -0.311 0.000 0.866 60 T HN 0.424 nan 8.240 nan 0.000 0.427 61 L N 1.484 122.627 121.223 -0.134 0.000 2.275 61 L HA -0.037 4.311 4.340 0.014 0.000 0.215 61 L C 2.638 179.449 176.870 -0.098 0.000 1.119 61 L CA 1.285 56.036 54.840 -0.147 0.000 0.790 61 L CB -0.900 41.022 42.059 -0.228 0.000 0.919 61 L HN 0.458 nan 8.230 nan 0.000 0.443 62 T N -5.243 109.232 114.554 -0.133 0.000 3.107 62 T HA -0.005 4.354 4.350 0.014 0.000 0.249 62 T C 1.203 175.990 174.700 0.145 0.000 1.096 62 T CA 0.680 62.700 62.100 -0.132 0.000 1.012 62 T CB -0.125 68.622 68.868 -0.201 0.000 0.977 62 T HN 0.448 nan 8.240 nan 0.000 0.527 63 T N -1.348 113.236 114.554 0.050 0.000 6.885 63 T HA -0.271 4.088 4.350 0.014 0.000 0.286 63 T C 1.143 175.831 174.700 -0.021 0.000 2.119 63 T CA 0.769 62.878 62.100 0.015 0.000 3.358 63 T CB -2.736 66.162 68.868 0.050 0.000 1.764 63 T HN 0.357 nan 8.240 nan 0.000 1.202 64 V N 1.565 121.449 119.914 -0.049 0.000 2.343 64 V HA 0.171 4.299 4.120 0.014 0.000 0.247 64 V C 2.777 178.824 176.094 -0.079 0.000 1.051 64 V CA 2.264 64.529 62.300 -0.058 0.000 1.036 64 V CB -1.482 30.289 31.823 -0.087 0.000 0.654 64 V HN 1.899 nan 8.190 nan 0.000 0.451 65 G N 0.601 109.315 108.800 -0.143 0.000 2.283 65 G HA2 -0.316 3.652 3.960 0.014 0.000 0.280 65 G HA3 -0.316 3.652 3.960 0.014 0.000 0.280 65 G C 0.036 174.889 174.900 -0.079 0.000 1.029 65 G CA 0.557 45.571 45.100 -0.143 0.000 0.840 65 G HN 0.610 nan 8.290 nan 0.000 0.505 66 E N 0.463 120.627 120.200 -0.060 0.000 1.979 66 E HA 0.461 4.819 4.350 0.014 0.000 0.285 66 E C 0.432 177.116 176.600 0.141 0.000 1.188 66 E CA 0.547 56.980 56.400 0.055 0.000 1.214 66 E CB 0.500 30.268 29.700 0.112 0.000 1.210 66 E HN 0.307 nan 8.360 nan 0.000 0.477 67 T N 0.947 115.560 114.554 0.099 0.000 2.907 67 T HA 0.300 4.658 4.350 0.014 0.000 0.344 67 T C -2.743 172.056 174.700 0.165 0.000 1.675 67 T CA -1.473 60.733 62.100 0.178 0.000 1.076 67 T CB 0.939 69.955 68.868 0.246 0.000 1.483 67 T HN -0.016 nan 8.240 nan 0.000 0.487 68 P HA 0.444 nan 4.420 nan 0.000 0.274 68 P C -2.435 175.009 177.300 0.240 0.000 1.237 68 P CA -1.033 62.161 63.100 0.157 0.000 0.793 68 P CB 0.125 31.893 31.700 0.115 0.000 0.977 69 P HA 0.252 nan 4.420 nan 0.000 0.274 69 P C -2.546 174.850 177.300 0.161 0.000 1.256 69 P CA -1.318 61.927 63.100 0.243 0.000 0.795 69 P CB -0.655 31.148 31.700 0.171 0.000 1.038 70 P HA 0.157 nan 4.420 nan 0.000 0.269 70 P C 0.726 178.072 177.300 0.076 0.000 1.215 70 P CA 0.105 63.231 63.100 0.043 0.000 0.780 70 P CB 0.338 32.131 31.700 0.155 0.000 0.898 71 Q N -0.471 119.356 119.800 0.045 0.000 2.376 71 Q HA 0.041 4.390 4.340 0.014 0.000 0.206 71 Q C 0.659 176.691 176.000 0.053 0.000 0.921 71 Q CA 0.689 56.519 55.803 0.044 0.000 0.911 71 Q CB 0.044 28.794 28.738 0.020 0.000 1.032 71 Q HN 0.613 nan 8.270 nan 0.000 0.510 72 T N -1.964 112.634 114.554 0.074 0.000 2.934 72 T HA 0.164 4.523 4.350 0.014 0.000 0.283 72 T C 0.344 175.118 174.700 0.123 0.000 1.005 72 T CA -0.779 61.370 62.100 0.082 0.000 1.041 72 T CB 1.465 70.390 68.868 0.095 0.000 1.042 72 T HN -0.189 nan 8.240 nan 0.000 0.505 73 D N 0.236 120.678 120.400 0.070 0.000 2.178 73 D HA 0.012 4.661 4.640 0.014 0.000 0.202 73 D C 1.512 177.928 176.300 0.194 0.000 0.974 73 D CA 0.955 55.000 54.000 0.075 0.000 0.841 73 D CB -0.276 40.505 40.800 -0.032 0.000 0.953 73 D HN 0.656 nan 8.370 nan 0.000 0.478 74 F N 1.045 121.073 119.950 0.129 0.000 2.134 74 F HA -0.114 4.421 4.527 0.013 0.000 0.299 74 F C 2.541 178.547 175.800 0.342 0.000 1.097 74 F CA 0.807 58.929 58.000 0.202 0.000 1.264 74 F CB -0.063 39.033 39.000 0.161 0.000 1.001 74 F HN 0.048 nan 8.300 nan 0.000 0.479 75 G N 0.034 109.146 108.800 0.520 0.000 2.440 75 G HA2 -0.257 3.711 3.960 0.014 0.000 0.218 75 G HA3 -0.257 3.711 3.960 0.014 0.000 0.218 75 G C 1.566 176.738 174.900 0.453 0.000 1.154 75 G CA 0.758 46.177 45.100 0.532 0.000 0.767 75 G HN 0.252 nan 8.290 nan 0.000 0.552 76 K N -0.140 120.459 120.400 0.330 0.000 2.025 76 K HA 0.102 4.430 4.320 0.014 0.000 0.207 76 K C 2.453 179.203 176.600 0.251 0.000 1.049 76 K CA 0.854 57.303 56.287 0.271 0.000 0.933 76 K CB -0.219 32.397 32.500 0.194 0.000 0.714 76 K HN 0.309 nan 8.250 nan 0.000 0.438 77 I N 0.329 121.050 120.570 0.252 0.000 2.179 77 I HA -0.279 3.899 4.170 0.014 0.000 0.242 77 I C 2.263 178.477 176.117 0.161 0.000 1.088 77 I CA 1.230 62.654 61.300 0.207 0.000 1.357 77 I CB -0.261 37.885 38.000 0.242 0.000 1.051 77 I HN 0.084 nan 8.210 nan 0.000 0.409 78 F N 1.740 121.680 119.950 -0.017 0.000 2.134 78 F HA -0.253 4.281 4.527 0.012 0.000 0.299 78 F C 2.539 178.273 175.800 -0.111 0.000 1.097 78 F CA 2.064 59.886 58.000 -0.296 0.000 1.264 78 F CB -0.540 37.807 39.000 -1.088 0.000 1.001 78 F HN -0.058 nan 8.300 nan 0.000 0.479 79 T N 1.615 116.303 114.554 0.223 0.000 2.720 79 T HA -0.199 4.159 4.350 0.014 0.000 0.268 79 T C 2.112 176.907 174.700 0.158 0.000 1.037 79 T CA 1.963 64.259 62.100 0.326 0.000 1.144 79 T CB -0.502 68.663 68.868 0.495 0.000 0.864 79 T HN 0.291 nan 8.240 nan 0.000 0.444 80 I N 0.754 121.408 120.570 0.140 0.000 2.127 80 I HA -0.187 3.992 4.170 0.014 0.000 0.241 80 I C 2.293 178.514 176.117 0.172 0.000 1.075 80 I CA 1.440 62.833 61.300 0.156 0.000 1.334 80 I CB -0.418 37.689 38.000 0.178 0.000 1.040 80 I HN 0.211 nan 8.210 nan 0.000 0.405 81 L N -0.913 120.338 121.223 0.046 0.000 2.093 81 L HA -0.237 4.111 4.340 0.014 0.000 0.208 81 L C 2.633 179.462 176.870 -0.069 0.000 1.085 81 L CA 1.404 56.243 54.840 -0.002 0.000 0.755 81 L CB -0.751 41.236 42.059 -0.120 0.000 0.904 81 L HN 0.257 nan 8.230 nan 0.000 0.435 82 Y N 0.799 120.838 120.300 -0.434 0.000 2.181 82 Y HA -0.279 4.279 4.550 0.013 0.000 0.288 82 Y C 2.509 178.308 175.900 -0.168 0.000 1.146 82 Y CA 1.469 59.308 58.100 -0.436 0.000 1.164 82 Y CB 0.067 38.177 38.460 -0.583 0.000 0.982 82 Y HN 0.013 nan 8.280 nan 0.000 0.515 83 I N -0.953 119.575 120.570 -0.070 0.000 2.142 83 I HA -0.348 3.831 4.170 0.014 0.000 0.240 83 I C 1.909 177.890 176.117 -0.227 0.000 1.078 83 I CA 1.443 62.629 61.300 -0.190 0.000 1.343 83 I CB -0.533 37.332 38.000 -0.225 0.000 1.046 83 I HN 0.144 nan 8.210 nan 0.000 0.405 84 F N 0.628 120.530 119.950 -0.079 0.000 2.171 84 F HA -0.186 4.350 4.527 0.015 0.000 0.300 84 F C 2.297 178.046 175.800 -0.085 0.000 1.090 84 F CA 1.493 59.452 58.000 -0.069 0.000 1.293 84 F CB -0.383 38.584 39.000 -0.055 0.000 1.013 84 F HN -0.009 nan 8.300 nan 0.000 0.486 85 I N -1.593 119.007 120.570 0.051 0.000 2.703 85 I HA -0.014 4.165 4.170 0.014 0.000 0.259 85 I C 2.493 178.551 176.117 -0.097 0.000 1.151 85 I CA 1.077 62.366 61.300 -0.019 0.000 1.470 85 I CB -0.720 37.256 38.000 -0.039 0.000 1.112 85 I HN 0.124 nan 8.210 nan 0.000 0.437 86 G N 0.643 109.315 108.800 -0.214 0.000 2.656 86 G HA2 -0.038 3.931 3.960 0.014 0.000 0.211 86 G HA3 -0.038 3.931 3.960 0.014 0.000 0.211 86 G C 1.653 176.448 174.900 -0.175 0.000 1.137 86 G CA -0.107 44.824 45.100 -0.281 0.000 0.802 86 G HN 0.281 nan 8.290 nan 0.000 0.527 87 I N 1.243 121.744 120.570 -0.115 0.000 2.208 87 I HA -0.070 4.109 4.170 0.014 0.000 0.245 87 I C 2.695 178.902 176.117 0.149 0.000 1.097 87 I CA 1.633 62.958 61.300 0.042 0.000 1.363 87 I CB -0.201 37.816 38.000 0.028 0.000 1.051 87 I HN 0.169 nan 8.210 nan 0.000 0.413 88 G N 1.063 109.902 108.800 0.065 0.000 2.446 88 G HA2 -0.327 3.641 3.960 0.014 0.000 0.217 88 G HA3 -0.327 3.641 3.960 0.014 0.000 0.217 88 G C 1.564 176.519 174.900 0.092 0.000 1.168 88 G CA 1.149 46.297 45.100 0.080 0.000 0.771 88 G HN 0.446 nan 8.290 nan 0.000 0.551 89 L N 0.795 122.039 121.223 0.034 0.000 1.976 89 L HA -0.012 4.337 4.340 0.014 0.000 0.209 89 L C 2.928 179.821 176.870 0.039 0.000 1.071 89 L CA 1.664 56.516 54.840 0.020 0.000 0.746 89 L CB -0.787 41.245 42.059 -0.044 0.000 0.890 89 L HN 0.076 nan 8.230 nan 0.000 0.432 90 V N -0.325 119.572 119.914 -0.029 0.000 2.324 90 V HA -0.327 3.801 4.120 0.014 0.000 0.250 90 V C 2.388 178.431 176.094 -0.085 0.000 1.060 90 V CA 2.329 64.576 62.300 -0.089 0.000 1.042 90 V CB -0.857 30.823 31.823 -0.238 0.000 0.650 90 V HN 0.404 nan 8.190 nan 0.000 0.450 91 F N 1.006 120.985 119.950 0.048 0.000 2.325 91 F HA 0.068 4.602 4.527 0.013 0.000 0.299 91 F C 2.306 178.163 175.800 0.095 0.000 1.090 91 F CA 1.210 59.242 58.000 0.053 0.000 1.392 91 F CB -0.964 38.035 39.000 -0.002 0.000 1.053 91 F HN 0.189 nan 8.300 nan 0.000 0.521 92 G N -0.725 108.219 108.800 0.240 0.000 2.408 92 G HA2 -0.296 3.673 3.960 0.014 0.000 0.217 92 G HA3 -0.296 3.673 3.960 0.014 0.000 0.217 92 G C 1.654 176.687 174.900 0.222 0.000 1.150 92 G CA 0.561 45.794 45.100 0.222 0.000 0.776 92 G HN 0.403 nan 8.290 nan 0.000 0.542 93 F N 1.224 121.194 119.950 0.034 0.000 2.113 93 F HA 0.035 4.570 4.527 0.013 0.000 0.297 93 F C 2.431 178.250 175.800 0.032 0.000 1.103 93 F CA 1.186 59.175 58.000 -0.019 0.000 1.248 93 F CB -0.037 38.909 39.000 -0.090 0.000 0.999 93 F HN 0.072 nan 8.300 nan 0.000 0.475 94 I N -0.095 120.425 120.570 -0.083 0.000 2.286 94 I HA -0.311 3.868 4.170 0.014 0.000 0.248 94 I C 2.200 178.293 176.117 -0.039 0.000 1.115 94 I CA 1.576 62.783 61.300 -0.155 0.000 1.392 94 I CB -0.782 37.178 38.000 -0.067 0.000 1.065 94 I HN 0.240 nan 8.210 nan 0.000 0.418 95 H N 1.500 120.559 119.070 -0.019 0.000 2.543 95 H HA -0.071 4.493 4.556 0.014 0.000 0.286 95 H C 1.771 177.094 175.328 -0.007 0.000 1.037 95 H CA 1.289 57.347 56.048 0.018 0.000 1.250 95 H CB 0.231 30.030 29.762 0.062 0.000 1.373 95 H HN 0.071 nan 8.280 nan 0.000 0.580 96 K N -0.654 119.662 120.400 -0.141 0.000 2.387 96 K HA 0.049 4.377 4.320 0.014 0.000 0.197 96 K C 1.946 178.516 176.600 -0.050 0.000 1.127 96 K CA 0.345 56.561 56.287 -0.119 0.000 0.950 96 K CB -0.393 32.127 32.500 0.033 0.000 1.017 96 K HN 0.231 nan 8.250 nan 0.000 0.519 97 L N 1.568 122.712 121.223 -0.131 0.000 2.127 97 L HA -0.085 4.264 4.340 0.014 0.000 0.211 97 L C 1.799 178.603 176.870 -0.110 0.000 1.089 97 L CA 2.067 56.869 54.840 -0.064 0.000 0.757 97 L CB -0.447 41.421 42.059 -0.319 0.000 0.899 97 L HN 0.136 nan 8.230 nan 0.000 0.434 98 A N -2.437 120.319 122.820 -0.106 0.000 2.140 98 A HA 0.223 4.552 4.320 0.014 0.000 0.209 98 A C 1.921 179.452 177.584 -0.089 0.000 1.181 98 A CA 0.768 52.757 52.037 -0.080 0.000 0.824 98 A CB -0.108 18.868 19.000 -0.040 0.000 0.879 98 A HN 0.231 nan 8.150 nan 0.000 0.480 99 V N 0.061 119.902 119.914 -0.123 0.000 2.949 99 V HA 0.003 4.132 4.120 0.014 0.000 0.245 99 V C 1.432 177.446 176.094 -0.133 0.000 1.086 99 V CA 1.587 63.807 62.300 -0.134 0.000 1.097 99 V CB -0.411 31.280 31.823 -0.220 0.000 0.762 99 V HN 0.490 nan 8.190 nan 0.000 0.470 100 N N -1.087 117.527 118.700 -0.143 0.000 2.205 100 N HA 0.152 4.901 4.740 0.014 0.000 0.201 100 N C 0.883 176.273 175.510 -0.200 0.000 1.128 100 N CA 0.377 53.346 53.050 -0.135 0.000 0.867 100 N CB 1.416 39.852 38.487 -0.085 0.000 0.996 100 N HN 0.283 nan 8.380 nan 0.000 0.503 101 V N -1.153 118.621 119.914 -0.234 0.000 3.177 101 V HA 0.098 4.226 4.120 0.014 0.000 0.220 101 V C 1.448 177.423 176.094 -0.198 0.000 1.395 101 V CA 0.222 62.342 62.300 -0.300 0.000 1.317 101 V CB 0.205 31.702 31.823 -0.544 0.000 1.148 101 V HN -0.026 nan 8.190 nan 0.000 0.499 102 Q N 0.453 120.160 119.800 -0.155 0.000 2.269 102 Q HA 0.039 4.387 4.340 0.014 0.000 0.201 102 Q C 1.794 177.746 176.000 -0.080 0.000 0.946 102 Q CA 1.267 57.008 55.803 -0.104 0.000 0.877 102 Q CB -0.065 28.625 28.738 -0.079 0.000 0.963 102 Q HN 0.506 nan 8.270 nan 0.000 0.472 103 L N 0.615 121.789 121.223 -0.082 0.000 1.973 103 L HA 0.045 4.393 4.340 0.014 0.000 0.208 103 L C -1.034 175.801 176.870 -0.058 0.000 1.073 103 L CA 1.869 56.672 54.840 -0.062 0.000 0.746 103 L CB -1.418 40.604 42.059 -0.061 0.000 0.891 103 L HN 0.086 nan 8.230 nan 0.000 0.433 104 P HA -0.233 nan 4.420 nan 0.000 0.215 104 P C 2.026 179.293 177.300 -0.055 0.000 1.163 104 P CA 2.234 65.298 63.100 -0.059 0.000 0.894 104 P CB -0.196 31.462 31.700 -0.070 0.000 0.791 105 S N -0.556 115.105 115.700 -0.065 0.000 2.408 105 S HA -0.249 4.229 4.470 0.014 0.000 0.241 105 S C 1.721 176.295 174.600 -0.043 0.000 1.080 105 S CA 2.211 60.377 58.200 -0.057 0.000 1.109 105 S CB -1.091 62.070 63.200 -0.065 0.000 0.966 105 S HN 0.216 nan 8.310 nan 0.000 0.449 106 I N -2.000 118.547 120.570 -0.040 0.000 3.462 106 I HA 0.235 4.413 4.170 0.014 0.000 0.290 106 I C 2.121 178.222 176.117 -0.027 0.000 1.236 106 I CA 0.231 61.513 61.300 -0.030 0.000 1.418 106 I CB -0.325 37.660 38.000 -0.026 0.000 1.102 106 I HN 0.261 nan 8.210 nan 0.000 0.441 107 L N 1.561 122.766 121.223 -0.030 0.000 2.007 107 L HA 0.016 4.364 4.340 0.014 0.000 0.205 107 L C 2.490 179.346 176.870 -0.025 0.000 1.073 107 L CA 2.008 56.833 54.840 -0.026 0.000 0.744 107 L CB -0.738 41.303 42.059 -0.029 0.000 0.898 107 L HN 0.143 nan 8.230 nan 0.000 0.435 108 S N 0.052 115.734 115.700 -0.029 0.000 2.440 108 S HA -0.175 4.303 4.470 0.014 0.000 0.238 108 S C 1.677 176.263 174.600 -0.023 0.000 1.010 108 S CA 1.296 59.480 58.200 -0.027 0.000 0.972 108 S CB -0.717 62.465 63.200 -0.031 0.000 0.774 108 S HN 0.628 nan 8.310 nan 0.000 0.501 109 N N 1.036 119.722 118.700 -0.024 0.000 2.467 109 N HA 0.031 4.780 4.740 0.014 0.000 0.184 109 N C 1.120 176.620 175.510 -0.017 0.000 1.106 109 N CA 0.194 53.232 53.050 -0.021 0.000 0.892 109 N CB -0.217 38.257 38.487 -0.023 0.000 0.969 109 N HN 0.238 nan 8.380 nan 0.000 0.454 110 L N 0.307 121.520 121.223 -0.017 0.000 2.591 110 L HA 0.319 4.668 4.340 0.014 0.000 0.228 110 L C -0.544 176.319 176.870 -0.012 0.000 1.133 110 L CA 0.146 54.978 54.840 -0.014 0.000 0.880 110 L CB -0.012 42.039 42.059 -0.014 0.000 1.033 110 L HN -0.135 nan 8.230 nan 0.000 0.450 111 V N 1.498 121.403 119.914 -0.013 0.000 2.432 111 V HA 0.265 4.393 4.120 0.014 0.000 0.271 111 V C -1.199 174.889 176.094 -0.011 0.000 1.046 111 V CA -1.400 60.892 62.300 -0.012 0.000 0.945 111 V CB 0.185 32.001 31.823 -0.013 0.000 0.992 111 V HN 0.292 nan 8.190 nan 0.000 0.471 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 112 P CB 0.000 31.696 31.700 -0.007 0.000 0.726