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 2vko_1_C DATA FIRST_RESID 27 DATA SEQUENCE MNLAVKLTRM EKTLKAYELY IFSDYENFEN YVKKEGLKIE GMELLKEKKA DATA SEQUENCE RSLIAEGKDL FETANYGEAL VFFEKALNLS DNEEIKKIAS FYLEECRKKL DATA SEQUENCE AGD 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.299 176.300 -0.001 0.000 1.140 27 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 0.000 0.000 1.302 28 N N 0.936 119.636 118.700 -0.001 0.000 2.205 28 N HA -0.102 4.641 4.740 0.006 0.000 0.186 28 N C 1.366 176.876 175.510 0.000 0.000 1.015 28 N CA 1.326 54.376 53.050 -0.001 0.000 0.862 28 N CB 0.205 38.692 38.487 0.000 0.000 0.986 28 N HN 0.460 nan 8.380 nan 0.000 0.429 29 L N 1.473 122.697 121.223 0.001 0.000 1.989 29 L HA -0.110 4.233 4.340 0.006 0.000 0.211 29 L C 2.503 179.374 176.870 0.001 0.000 1.071 29 L CA 1.391 56.233 54.840 0.002 0.000 0.749 29 L CB -1.384 40.677 42.059 0.002 0.000 0.890 29 L HN 0.112 nan 8.230 nan 0.000 0.431 30 A N -1.212 121.609 122.820 0.001 0.000 1.902 30 A HA -0.152 4.171 4.320 0.006 0.000 0.217 30 A C 2.400 179.983 177.584 -0.001 0.000 1.181 30 A CA 1.871 53.908 52.037 0.000 0.000 0.623 30 A CB -0.943 18.056 19.000 -0.000 0.000 0.818 30 A HN 0.226 nan 8.150 nan 0.000 0.443 31 V N 0.062 119.974 119.914 -0.002 0.000 2.332 31 V HA -0.309 3.814 4.120 0.006 0.000 0.248 31 V C 2.478 178.570 176.094 -0.004 0.000 1.055 31 V CA 2.477 64.774 62.300 -0.004 0.000 1.038 31 V CB -0.723 31.097 31.823 -0.005 0.000 0.651 31 V HN 0.559 nan 8.190 nan 0.000 0.450 32 K N -0.357 120.042 120.400 -0.002 0.000 2.009 32 K HA -0.171 4.152 4.320 0.006 0.000 0.210 32 K C 2.161 178.760 176.600 -0.001 0.000 1.049 32 K CA 1.576 57.862 56.287 -0.001 0.000 0.929 32 K CB -0.393 32.108 32.500 0.002 0.000 0.714 32 K HN 0.309 nan 8.250 nan 0.000 0.440 33 L N 0.698 121.922 121.223 0.001 0.000 2.013 33 L HA -0.277 4.066 4.340 0.006 0.000 0.212 33 L C 2.352 179.223 176.870 0.002 0.000 1.073 33 L CA 1.663 56.505 54.840 0.002 0.000 0.753 33 L CB -0.689 41.372 42.059 0.004 0.000 0.890 33 L HN 0.361 nan 8.230 nan 0.000 0.432 34 T N -1.272 113.283 114.554 0.001 0.000 2.708 34 T HA -0.257 4.096 4.350 0.006 0.000 0.266 34 T C 1.934 176.634 174.700 0.000 0.000 1.037 34 T CA 1.427 63.529 62.100 0.003 0.000 1.146 34 T CB -0.268 68.600 68.868 -0.000 0.000 0.865 34 T HN 0.284 nan 8.240 nan 0.000 0.435 35 R N 0.482 120.978 120.500 -0.007 0.000 2.105 35 R HA -0.063 4.280 4.340 0.006 0.000 0.239 35 R C 2.371 178.657 176.300 -0.022 0.000 1.135 35 R CA 1.330 57.421 56.100 -0.015 0.000 0.967 35 R CB -0.210 30.081 30.300 -0.015 0.000 0.861 35 R HN 0.335 nan 8.270 nan 0.000 0.442 36 M N 0.044 119.634 119.600 -0.017 0.000 2.156 36 M HA -0.099 4.384 4.480 0.006 0.000 0.264 36 M C 1.886 178.170 176.300 -0.026 0.000 1.067 36 M CA 1.567 56.851 55.300 -0.027 0.000 1.131 36 M CB -0.619 31.976 32.600 -0.009 0.000 1.368 36 M HN 0.207 nan 8.290 nan 0.000 0.416 37 E N 0.709 120.907 120.200 -0.003 0.000 2.051 37 E HA -0.169 4.185 4.350 0.006 0.000 0.192 37 E C 2.094 178.709 176.600 0.026 0.000 0.991 37 E CA 1.126 57.532 56.400 0.009 0.000 0.799 37 E CB -0.017 29.694 29.700 0.018 0.000 0.748 37 E HN 0.473 nan 8.360 nan 0.000 0.449 38 K N 0.068 120.500 120.400 0.052 0.000 2.057 38 K HA -0.097 4.226 4.320 0.006 0.000 0.207 38 K C 2.284 178.946 176.600 0.102 0.000 1.049 38 K CA 1.520 57.892 56.287 0.141 0.000 0.931 38 K CB -0.225 32.336 32.500 0.101 0.000 0.714 38 K HN 0.077 nan 8.250 nan 0.000 0.440 39 T N 2.562 117.092 114.554 -0.040 0.000 2.746 39 T HA -0.103 4.251 4.350 0.006 0.000 0.267 39 T C 1.670 176.163 174.700 -0.344 0.000 1.039 39 T CA 0.673 62.637 62.100 -0.227 0.000 1.142 39 T CB -0.123 68.554 68.868 -0.319 0.000 0.866 39 T HN 0.114 nan 8.240 nan 0.000 0.444 40 L N 1.103 122.223 121.223 -0.172 0.000 2.042 40 L HA -0.081 4.263 4.340 0.006 0.000 0.210 40 L C 2.439 179.308 176.870 -0.001 0.000 1.076 40 L CA 1.823 56.627 54.840 -0.060 0.000 0.749 40 L CB -0.619 41.441 42.059 0.001 0.000 0.893 40 L HN 0.161 nan 8.230 nan 0.000 0.432 41 K N -0.111 120.263 120.400 -0.044 0.000 2.057 41 K HA -0.120 4.203 4.320 0.006 0.000 0.206 41 K C 1.981 178.485 176.600 -0.159 0.000 1.050 41 K CA 1.305 57.499 56.287 -0.155 0.000 0.935 41 K CB 0.017 32.319 32.500 -0.329 0.000 0.715 41 K HN 0.388 nan 8.250 nan 0.000 0.439 42 A N 0.260 123.075 122.820 -0.009 0.000 1.877 42 A HA -0.156 4.167 4.320 0.006 0.000 0.216 42 A C 2.145 180.022 177.584 0.489 0.000 1.186 42 A CA 1.198 53.413 52.037 0.296 0.000 0.620 42 A CB -0.920 18.326 19.000 0.411 0.000 0.822 42 A HN 0.424 nan 8.150 nan 0.000 0.443 43 Y N -0.072 120.355 120.300 0.211 0.000 2.224 43 Y HA -0.221 4.331 4.550 0.003 0.000 0.289 43 Y C 2.666 178.654 175.900 0.146 0.000 1.146 43 Y CA 1.109 59.291 58.100 0.137 0.000 1.182 43 Y CB -0.134 38.380 38.460 0.089 0.000 0.983 43 Y HN 0.446 nan 8.280 nan 0.000 0.524 44 E N 0.355 120.751 120.200 0.326 0.000 2.106 44 E HA -0.187 4.166 4.350 0.006 0.000 0.192 44 E C 2.120 178.908 176.600 0.313 0.000 0.984 44 E CA 0.890 57.505 56.400 0.359 0.000 0.806 44 E CB -0.166 29.690 29.700 0.260 0.000 0.750 44 E HN 0.506 nan 8.360 nan 0.000 0.458 45 L N -0.008 121.347 121.223 0.220 0.000 2.056 45 L HA -0.193 4.151 4.340 0.006 0.000 0.207 45 L C 2.523 179.503 176.870 0.183 0.000 1.078 45 L CA 1.198 56.157 54.840 0.197 0.000 0.749 45 L CB -0.456 41.711 42.059 0.179 0.000 0.901 45 L HN 0.181 nan 8.230 nan 0.000 0.433 46 Y N 0.592 120.910 120.300 0.029 0.000 2.181 46 Y HA -0.242 4.310 4.550 0.004 0.000 0.288 46 Y C 2.348 178.130 175.900 -0.195 0.000 1.146 46 Y CA 1.651 59.599 58.100 -0.254 0.000 1.164 46 Y CB 0.023 38.085 38.460 -0.663 0.000 0.982 46 Y HN 0.013 nan 8.280 nan 0.000 0.515 47 I N -1.319 119.097 120.570 -0.257 0.000 2.277 47 I HA -0.225 3.949 4.170 0.006 0.000 0.243 47 I C 1.347 177.117 176.117 -0.578 0.000 1.094 47 I CA 1.274 62.240 61.300 -0.556 0.000 1.393 47 I CB -0.254 37.310 38.000 -0.726 0.000 1.078 47 I HN 0.119 nan 8.210 nan 0.000 0.417 48 F N -0.807 119.107 119.950 -0.061 0.000 2.717 48 F HA 0.182 4.711 4.527 0.003 0.000 0.295 48 F C 1.523 177.291 175.800 -0.053 0.000 1.117 48 F CA -0.141 57.832 58.000 -0.046 0.000 1.361 48 F CB 0.275 39.264 39.000 -0.019 0.000 1.112 48 F HN -0.094 nan 8.300 nan 0.000 0.594 49 S N -1.228 114.526 115.700 0.090 0.000 2.795 49 S HA 0.317 4.791 4.470 0.006 0.000 0.308 49 S C -0.828 173.770 174.600 -0.004 0.000 1.098 49 S CA -0.826 57.404 58.200 0.050 0.000 0.934 49 S CB 0.560 63.805 63.200 0.076 0.000 1.300 49 S HN -0.137 nan 8.310 nan 0.000 0.566 50 D N 0.840 121.251 120.400 0.019 0.000 2.304 50 D HA 0.208 4.851 4.640 0.006 0.000 0.247 50 D C 0.465 176.835 176.300 0.117 0.000 1.089 50 D CA -0.000 54.022 54.000 0.037 0.000 0.910 50 D CB 0.441 41.264 40.800 0.038 0.000 1.199 50 D HN 0.586 nan 8.370 nan 0.000 0.426 51 Y N 1.932 122.260 120.300 0.045 0.000 2.096 51 Y HA -0.345 4.208 4.550 0.005 0.000 0.278 51 Y C 2.139 178.187 175.900 0.248 0.000 1.192 51 Y CA 2.010 60.218 58.100 0.180 0.000 1.143 51 Y CB 0.331 38.878 38.460 0.146 0.000 0.963 51 Y HN 0.446 nan 8.280 nan 0.000 0.505 52 E N -0.269 120.024 120.200 0.156 0.000 2.153 52 E HA -0.204 4.150 4.350 0.006 0.000 0.194 52 E C 1.523 178.130 176.600 0.011 0.000 0.988 52 E CA 1.427 57.867 56.400 0.066 0.000 0.811 52 E CB -0.789 28.971 29.700 0.099 0.000 0.746 52 E HN 0.562 nan 8.360 nan 0.000 0.466 53 N N 1.081 119.810 118.700 0.049 0.000 2.106 53 N HA -0.106 4.637 4.740 0.006 0.000 0.188 53 N C 1.602 177.162 175.510 0.082 0.000 1.029 53 N CA 1.112 54.198 53.050 0.060 0.000 0.848 53 N CB -0.799 37.729 38.487 0.069 0.000 1.007 53 N HN 0.279 nan 8.380 nan 0.000 0.423 54 F N 1.829 121.750 119.950 -0.049 0.000 2.069 54 F HA -0.156 4.374 4.527 0.005 0.000 0.298 54 F C 2.349 178.101 175.800 -0.080 0.000 1.113 54 F CA 1.509 59.492 58.000 -0.027 0.000 1.214 54 F CB -0.171 38.817 39.000 -0.019 0.000 0.978 54 F HN 0.049 nan 8.300 nan 0.000 0.474 55 E N 0.264 120.166 120.200 -0.498 0.000 2.058 55 E HA -0.267 4.086 4.350 0.006 0.000 0.194 55 E C 1.931 178.355 176.600 -0.293 0.000 0.997 55 E CA 1.529 57.616 56.400 -0.522 0.000 0.801 55 E CB -0.193 29.298 29.700 -0.349 0.000 0.746 55 E HN 0.449 nan 8.360 nan 0.000 0.450 56 N N -0.090 118.521 118.700 -0.149 0.000 2.084 56 N HA -0.199 4.545 4.740 0.006 0.000 0.190 56 N C 1.617 177.083 175.510 -0.073 0.000 1.030 56 N CA 1.153 54.157 53.050 -0.076 0.000 0.849 56 N CB -0.698 37.780 38.487 -0.014 0.000 1.012 56 N HN 0.306 nan 8.380 nan 0.000 0.423 57 Y N 1.566 121.766 120.300 -0.166 0.000 2.128 57 Y HA -0.201 4.352 4.550 0.006 0.000 0.284 57 Y C 2.288 178.070 175.900 -0.196 0.000 1.154 57 Y CA 1.358 59.372 58.100 -0.144 0.000 1.149 57 Y CB -0.314 38.088 38.460 -0.097 0.000 0.976 57 Y HN -0.188 nan 8.280 nan 0.000 0.505 58 V N 0.743 120.477 119.914 -0.300 0.000 2.287 58 V HA -0.346 3.777 4.120 0.006 0.000 0.248 58 V C 2.216 178.128 176.094 -0.304 0.000 1.053 58 V CA 2.408 64.489 62.300 -0.366 0.000 1.027 58 V CB -0.605 30.909 31.823 -0.516 0.000 0.646 58 V HN 0.367 nan 8.190 nan 0.000 0.447 59 K N 0.114 120.362 120.400 -0.253 0.000 2.063 59 K HA -0.260 4.064 4.320 0.006 0.000 0.208 59 K C 2.229 178.723 176.600 -0.177 0.000 1.048 59 K CA 1.860 58.042 56.287 -0.176 0.000 0.928 59 K CB -0.229 32.194 32.500 -0.129 0.000 0.713 59 K HN 0.292 nan 8.250 nan 0.000 0.442 60 K N 1.227 121.500 120.400 -0.210 0.000 2.097 60 K HA -0.111 4.213 4.320 0.006 0.000 0.205 60 K C 1.643 178.100 176.600 -0.238 0.000 1.050 60 K CA 1.356 57.528 56.287 -0.193 0.000 0.938 60 K CB 0.222 32.619 32.500 -0.172 0.000 0.718 60 K HN 0.000 nan 8.250 nan 0.000 0.442 61 E N -0.524 119.458 120.200 -0.364 0.000 2.385 61 E HA 0.080 4.434 4.350 0.006 0.000 0.194 61 E C 0.642 177.109 176.600 -0.222 0.000 1.013 61 E CA 0.826 57.017 56.400 -0.348 0.000 0.866 61 E CB 0.273 29.624 29.700 -0.582 0.000 0.832 61 E HN 0.498 nan 8.360 nan 0.000 0.500 62 G N 2.169 110.851 108.800 -0.196 0.000 2.246 62 G HA2 -0.274 3.690 3.960 0.006 0.000 0.273 62 G HA3 -0.274 3.690 3.960 0.006 0.000 0.273 62 G C -0.184 174.645 174.900 -0.118 0.000 1.055 62 G CA 0.427 45.448 45.100 -0.132 0.000 0.851 62 G HN 0.184 nan 8.290 nan 0.000 0.500 63 L N 0.319 121.455 121.223 -0.145 0.000 2.276 63 L HA 0.568 4.912 4.340 0.006 0.000 0.286 63 L C 0.630 177.462 176.870 -0.063 0.000 1.061 63 L CA -0.698 54.079 54.840 -0.104 0.000 0.807 63 L CB 0.943 42.930 42.059 -0.120 0.000 1.177 63 L HN 0.138 nan 8.230 nan 0.000 0.429 64 K N 6.086 126.466 120.400 -0.034 0.000 2.285 64 K HA 0.306 4.629 4.320 0.006 0.000 0.286 64 K C -1.013 175.600 176.600 0.023 0.000 1.072 64 K CA -0.479 55.804 56.287 -0.005 0.000 0.913 64 K CB 0.456 32.955 32.500 -0.002 0.000 1.067 64 K HN 0.520 nan 8.250 nan 0.000 0.479 65 I N 4.163 124.770 120.570 0.062 0.000 2.339 65 I HA 0.149 4.323 4.170 0.006 0.000 0.290 65 I C 0.525 176.712 176.117 0.117 0.000 0.994 65 I CA -0.633 60.743 61.300 0.127 0.000 1.191 65 I CB 1.445 39.591 38.000 0.244 0.000 1.343 65 I HN 0.447 nan 8.210 nan 0.000 0.458 66 E N 4.195 124.464 120.200 0.114 0.000 2.417 66 E HA 0.195 4.548 4.350 0.006 0.000 0.261 66 E C 1.078 177.720 176.600 0.070 0.000 1.000 66 E CA 0.553 57.002 56.400 0.082 0.000 0.919 66 E CB 0.794 30.539 29.700 0.075 0.000 0.955 66 E HN 0.907 nan 8.360 nan 0.000 0.455 67 G N 3.839 112.667 108.800 0.047 0.000 2.136 67 G HA2 -0.372 3.591 3.960 0.006 0.000 0.242 67 G HA3 -0.372 3.591 3.960 0.006 0.000 0.242 67 G C 0.863 175.782 174.900 0.033 0.000 0.989 67 G CA 0.658 45.772 45.100 0.024 0.000 0.682 67 G HN 0.570 nan 8.290 nan 0.000 0.522 68 M N 0.879 120.525 119.600 0.077 0.000 2.144 68 M HA -0.086 4.398 4.480 0.006 0.000 0.260 68 M C 2.302 178.679 176.300 0.128 0.000 1.067 68 M CA 2.999 58.380 55.300 0.134 0.000 1.095 68 M CB -0.245 32.445 32.600 0.150 0.000 1.365 68 M HN 0.461 nan 8.290 nan 0.000 0.406 69 E N -0.089 120.161 120.200 0.084 0.000 2.333 69 E HA -0.158 4.195 4.350 0.006 0.000 0.198 69 E C 1.628 178.259 176.600 0.052 0.000 1.007 69 E CA 1.449 57.891 56.400 0.071 0.000 0.845 69 E CB -0.960 28.769 29.700 0.048 0.000 0.766 69 E HN 0.629 nan 8.360 nan 0.000 0.507 70 L N -0.136 121.109 121.223 0.036 0.000 2.477 70 L HA 0.143 4.486 4.340 0.006 0.000 0.220 70 L C 1.977 178.854 176.870 0.012 0.000 1.106 70 L CA 0.198 55.045 54.840 0.012 0.000 0.851 70 L CB -0.215 41.840 42.059 -0.008 0.000 0.994 70 L HN 0.120 nan 8.230 nan 0.000 0.462 71 L N -0.054 121.191 121.223 0.036 0.000 2.240 71 L HA -0.112 4.232 4.340 0.006 0.000 0.211 71 L C 2.591 179.538 176.870 0.128 0.000 1.106 71 L CA 0.904 55.771 54.840 0.046 0.000 0.793 71 L CB -0.357 41.612 42.059 -0.150 0.000 0.927 71 L HN 0.232 nan 8.230 nan 0.000 0.446 72 K N 0.343 120.684 120.400 -0.098 0.000 2.002 72 K HA -0.176 4.148 4.320 0.006 0.000 0.209 72 K C 2.067 178.506 176.600 -0.268 0.000 1.048 72 K CA 1.295 57.230 56.287 -0.587 0.000 0.930 72 K CB 0.150 32.346 32.500 -0.506 0.000 0.714 72 K HN 0.149 nan 8.250 nan 0.000 0.438 73 E N 0.845 120.976 120.200 -0.115 0.000 2.106 73 E HA -0.159 4.195 4.350 0.006 0.000 0.192 73 E C 1.920 178.504 176.600 -0.027 0.000 0.984 73 E CA 1.008 57.372 56.400 -0.060 0.000 0.806 73 E CB 0.002 29.684 29.700 -0.030 0.000 0.750 73 E HN 0.317 nan 8.360 nan 0.000 0.458 74 K N 0.798 121.202 120.400 0.006 0.000 2.063 74 K HA -0.182 4.142 4.320 0.006 0.000 0.208 74 K C 2.168 178.792 176.600 0.040 0.000 1.048 74 K CA 1.267 57.580 56.287 0.044 0.000 0.928 74 K CB -0.061 32.493 32.500 0.091 0.000 0.713 74 K HN -0.130 nan 8.250 nan 0.000 0.442 75 K N 1.062 121.488 120.400 0.042 0.000 2.026 75 K HA -0.090 4.233 4.320 0.006 0.000 0.208 75 K C 1.838 178.393 176.600 -0.075 0.000 1.048 75 K CA 1.517 57.754 56.287 -0.084 0.000 0.929 75 K CB -0.360 32.074 32.500 -0.109 0.000 0.713 75 K HN 0.126 nan 8.250 nan 0.000 0.439 76 A N 0.779 123.561 122.820 -0.065 0.000 1.908 76 A HA -0.179 4.145 4.320 0.006 0.000 0.218 76 A C 2.183 179.771 177.584 0.006 0.000 1.181 76 A CA 1.800 53.821 52.037 -0.026 0.000 0.627 76 A CB -0.536 18.450 19.000 -0.024 0.000 0.818 76 A HN 0.349 nan 8.150 nan 0.000 0.445 77 R N 0.030 120.530 120.500 0.000 0.000 2.091 77 R HA -0.141 4.202 4.340 0.006 0.000 0.238 77 R C 2.687 178.986 176.300 -0.002 0.000 1.136 77 R CA 1.841 57.947 56.100 0.009 0.000 0.959 77 R CB -0.362 29.940 30.300 0.004 0.000 0.856 77 R HN 0.748 nan 8.270 nan 0.000 0.437 78 S N 0.572 116.259 115.700 -0.022 0.000 2.402 78 S HA -0.079 4.394 4.470 0.006 0.000 0.229 78 S C 2.042 176.634 174.600 -0.015 0.000 1.021 78 S CA 0.735 58.911 58.200 -0.040 0.000 0.974 78 S CB -0.360 62.793 63.200 -0.078 0.000 0.800 78 S HN 0.210 nan 8.310 nan 0.000 0.484 79 L N 0.745 121.976 121.223 0.013 0.000 2.017 79 L HA -0.038 4.305 4.340 0.006 0.000 0.208 79 L C 2.640 179.541 176.870 0.052 0.000 1.073 79 L CA 1.514 56.415 54.840 0.102 0.000 0.745 79 L CB -0.558 41.532 42.059 0.052 0.000 0.894 79 L HN 0.317 nan 8.230 nan 0.000 0.432 80 I N -0.456 120.146 120.570 0.053 0.000 2.226 80 I HA -0.285 3.888 4.170 0.006 0.000 0.245 80 I C 2.790 178.892 176.117 -0.024 0.000 1.100 80 I CA 1.106 62.469 61.300 0.104 0.000 1.374 80 I CB -0.487 37.612 38.000 0.167 0.000 1.057 80 I HN 0.211 nan 8.210 nan 0.000 0.413 81 A N 0.586 123.377 122.820 -0.049 0.000 1.883 81 A HA -0.242 4.082 4.320 0.006 0.000 0.217 81 A C 2.235 179.714 177.584 -0.176 0.000 1.186 81 A CA 1.869 53.852 52.037 -0.090 0.000 0.624 81 A CB -0.598 18.364 19.000 -0.065 0.000 0.822 81 A HN 0.460 nan 8.150 nan 0.000 0.444 82 E N -0.902 119.158 120.200 -0.233 0.000 2.107 82 E HA -0.063 4.290 4.350 0.006 0.000 0.191 82 E C 2.191 178.328 176.600 -0.772 0.000 0.982 82 E CA 0.590 56.731 56.400 -0.431 0.000 0.809 82 E CB -0.376 29.103 29.700 -0.369 0.000 0.756 82 E HN 0.607 nan 8.360 nan 0.000 0.459 83 G N 2.019 110.309 108.800 -0.851 0.000 2.469 83 G HA2 -0.296 3.667 3.960 0.006 0.000 0.219 83 G HA3 -0.296 3.667 3.960 0.006 0.000 0.219 83 G C 1.538 176.124 174.900 -0.523 0.000 1.150 83 G CA 0.700 45.121 45.100 -1.131 0.000 0.763 83 G HN 0.105 nan 8.290 nan 0.000 0.561 84 K N 0.116 120.381 120.400 -0.225 0.000 2.097 84 K HA -0.076 4.247 4.320 0.006 0.000 0.205 84 K C 2.161 178.744 176.600 -0.030 0.000 1.050 84 K CA 1.252 57.499 56.287 -0.068 0.000 0.938 84 K CB -0.115 32.264 32.500 -0.200 0.000 0.718 84 K HN 0.172 nan 8.250 nan 0.000 0.442 85 D N 1.104 121.420 120.400 -0.139 0.000 2.117 85 D HA -0.145 4.498 4.640 0.006 0.000 0.197 85 D C 1.971 178.191 176.300 -0.134 0.000 0.987 85 D CA 0.975 54.901 54.000 -0.124 0.000 0.829 85 D CB -0.198 40.504 40.800 -0.164 0.000 0.961 85 D HN 0.120 nan 8.370 nan 0.000 0.460 86 L N -0.344 120.745 121.223 -0.223 0.000 2.046 86 L HA -0.138 4.205 4.340 0.006 0.000 0.208 86 L C 2.362 179.147 176.870 -0.141 0.000 1.077 86 L CA 0.701 55.414 54.840 -0.211 0.000 0.747 86 L CB -0.392 41.478 42.059 -0.314 0.000 0.896 86 L HN -0.043 nan 8.230 nan 0.000 0.432 87 F N 1.007 120.865 119.950 -0.155 0.000 2.091 87 F HA -0.259 4.271 4.527 0.005 0.000 0.299 87 F C 2.565 178.270 175.800 -0.157 0.000 1.103 87 F CA 1.707 59.658 58.000 -0.082 0.000 1.228 87 F CB -0.013 39.112 39.000 0.208 0.000 0.984 87 F HN 0.081 nan 8.300 nan 0.000 0.477 88 E N -0.842 119.435 120.200 0.128 0.000 2.358 88 E HA -0.091 4.263 4.350 0.006 0.000 0.195 88 E C 1.718 178.278 176.600 -0.066 0.000 1.010 88 E CA 1.319 57.764 56.400 0.075 0.000 0.856 88 E CB -0.555 29.212 29.700 0.112 0.000 0.795 88 E HN 0.486 nan 8.360 nan 0.000 0.504 89 T N -1.824 112.650 114.554 -0.132 0.000 3.244 89 T HA 0.512 4.865 4.350 0.006 0.000 0.254 89 T C 0.939 175.488 174.700 -0.251 0.000 1.024 89 T CA 0.296 62.305 62.100 -0.152 0.000 0.920 89 T CB 0.191 68.987 68.868 -0.119 0.000 1.042 89 T HN 0.133 nan 8.240 nan 0.000 0.572 90 A N 1.454 124.005 122.820 -0.449 0.000 2.822 90 A HA -0.169 4.155 4.320 0.006 0.000 0.287 90 A C 0.360 177.548 177.584 -0.659 0.000 1.479 90 A CA 0.452 52.047 52.037 -0.738 0.000 0.779 90 A CB -2.435 16.396 19.000 -0.281 0.000 1.022 90 A HN 0.625 nan 8.150 nan 0.000 0.532 91 N N -0.228 118.127 118.700 -0.574 0.000 3.091 91 N HA 0.423 5.166 4.740 0.006 0.000 0.255 91 N C 0.511 175.872 175.510 -0.249 0.000 1.204 91 N CA -0.119 52.748 53.050 -0.304 0.000 0.990 91 N CB 0.187 38.572 38.487 -0.169 0.000 1.260 91 N HN 0.579 nan 8.380 nan 0.000 0.502 92 Y N 0.073 120.363 120.300 -0.015 0.000 2.263 92 Y HA -0.015 4.539 4.550 0.006 0.000 0.292 92 Y C 2.392 178.361 175.900 0.115 0.000 1.130 92 Y CA 0.858 58.990 58.100 0.054 0.000 1.179 92 Y CB 0.048 38.498 38.460 -0.018 0.000 0.998 92 Y HN 0.373 nan 8.280 nan 0.000 0.532 93 G N 0.095 109.023 108.800 0.213 0.000 2.421 93 G HA2 -0.216 3.747 3.960 0.006 0.000 0.216 93 G HA3 -0.216 3.747 3.960 0.006 0.000 0.216 93 G C 1.418 176.403 174.900 0.142 0.000 1.171 93 G CA 1.003 46.198 45.100 0.157 0.000 0.775 93 G HN 0.382 nan 8.290 nan 0.000 0.543 94 E N 0.558 120.821 120.200 0.106 0.000 2.051 94 E HA -0.060 4.293 4.350 0.006 0.000 0.192 94 E C 2.962 179.671 176.600 0.182 0.000 0.991 94 E CA 0.760 57.232 56.400 0.121 0.000 0.799 94 E CB -0.210 29.526 29.700 0.060 0.000 0.748 94 E HN 0.391 nan 8.360 nan 0.000 0.449 95 A N 1.611 124.499 122.820 0.115 0.000 1.940 95 A HA -0.189 4.134 4.320 0.006 0.000 0.219 95 A C 2.212 179.894 177.584 0.164 0.000 1.176 95 A CA 1.097 53.163 52.037 0.049 0.000 0.631 95 A CB -0.748 18.392 19.000 0.233 0.000 0.814 95 A HN 0.296 nan 8.150 nan 0.000 0.446 96 L N -0.069 121.352 121.223 0.328 0.000 2.051 96 L HA -0.211 4.132 4.340 0.006 0.000 0.214 96 L C 2.354 179.368 176.870 0.240 0.000 1.076 96 L CA 1.959 57.017 54.840 0.363 0.000 0.758 96 L CB -0.272 41.948 42.059 0.268 0.000 0.890 96 L HN 0.225 nan 8.230 nan 0.000 0.433 97 V N -0.369 119.641 119.914 0.159 0.000 2.332 97 V HA -0.322 3.802 4.120 0.006 0.000 0.248 97 V C 2.217 178.280 176.094 -0.052 0.000 1.055 97 V CA 2.204 64.522 62.300 0.030 0.000 1.038 97 V CB -0.818 30.967 31.823 -0.063 0.000 0.651 97 V HN 0.359 nan 8.190 nan 0.000 0.450 98 F N -0.600 119.245 119.950 -0.174 0.000 2.113 98 F HA -0.062 4.468 4.527 0.005 0.000 0.297 98 F C 2.120 177.793 175.800 -0.213 0.000 1.103 98 F CA 1.712 59.546 58.000 -0.277 0.000 1.248 98 F CB -0.761 37.935 39.000 -0.507 0.000 0.999 98 F HN 0.072 nan 8.300 nan 0.000 0.475 99 F N 0.154 120.246 119.950 0.237 0.000 2.102 99 F HA -0.172 4.358 4.527 0.006 0.000 0.298 99 F C 2.462 178.328 175.800 0.110 0.000 1.105 99 F CA 0.946 59.041 58.000 0.158 0.000 1.239 99 F CB -0.569 38.538 39.000 0.178 0.000 0.991 99 F HN -0.096 nan 8.300 nan 0.000 0.474 100 E N 0.884 121.242 120.200 0.263 0.000 2.070 100 E HA -0.248 4.105 4.350 0.006 0.000 0.197 100 E C 2.082 178.737 176.600 0.092 0.000 1.004 100 E CA 1.469 57.958 56.400 0.148 0.000 0.805 100 E CB -0.366 29.396 29.700 0.104 0.000 0.744 100 E HN 0.464 nan 8.360 nan 0.000 0.451 101 K N 0.111 120.538 120.400 0.045 0.000 2.097 101 K HA -0.089 4.235 4.320 0.006 0.000 0.206 101 K C 2.126 178.746 176.600 0.033 0.000 1.049 101 K CA 1.038 57.327 56.287 0.002 0.000 0.933 101 K CB -0.081 32.365 32.500 -0.089 0.000 0.717 101 K HN 0.041 nan 8.250 nan 0.000 0.442 102 A N 1.509 124.372 122.820 0.073 0.000 1.929 102 A HA -0.097 4.226 4.320 0.006 0.000 0.216 102 A C 2.028 179.663 177.584 0.086 0.000 1.176 102 A CA 0.795 52.881 52.037 0.082 0.000 0.628 102 A CB -0.492 18.590 19.000 0.138 0.000 0.816 102 A HN 0.251 nan 8.150 nan 0.000 0.444 103 L N -0.081 121.211 121.223 0.115 0.000 2.083 103 L HA -0.178 4.166 4.340 0.006 0.000 0.209 103 L C 1.751 178.660 176.870 0.064 0.000 1.083 103 L CA 1.765 56.663 54.840 0.096 0.000 0.752 103 L CB -0.495 41.631 42.059 0.112 0.000 0.899 103 L HN 0.455 nan 8.230 nan 0.000 0.433 104 N N -0.293 118.443 118.700 0.058 0.000 2.416 104 N HA -0.123 4.621 4.740 0.006 0.000 0.177 104 N C 1.694 177.227 175.510 0.038 0.000 1.036 104 N CA 0.730 53.807 53.050 0.046 0.000 0.901 104 N CB 0.298 38.812 38.487 0.045 0.000 0.976 104 N HN 0.276 nan 8.380 nan 0.000 0.444 105 L N 0.391 121.632 121.223 0.029 0.000 2.202 105 L HA 0.168 4.511 4.340 0.006 0.000 0.205 105 L C 0.952 177.810 176.870 -0.021 0.000 1.083 105 L CA 0.724 55.567 54.840 0.004 0.000 0.790 105 L CB -0.257 41.792 42.059 -0.017 0.000 0.942 105 L HN -0.180 nan 8.230 nan 0.000 0.452 106 S N -0.471 115.226 115.700 -0.005 0.000 2.580 106 S HA 0.063 4.537 4.470 0.006 0.000 0.274 106 S C 0.514 175.114 174.600 0.001 0.000 1.329 106 S CA -0.401 57.793 58.200 -0.011 0.000 1.036 106 S CB 0.362 63.567 63.200 0.008 0.000 0.919 106 S HN 0.360 nan 8.310 nan 0.000 0.515 107 D N 2.570 122.967 120.400 -0.004 0.000 2.369 107 D HA 0.080 4.723 4.640 0.006 0.000 0.211 107 D C -0.194 176.110 176.300 0.007 0.000 1.077 107 D CA 0.164 54.167 54.000 0.005 0.000 0.842 107 D CB -0.150 40.653 40.800 0.004 0.000 0.947 107 D HN 0.524 nan 8.370 nan 0.000 0.509 108 N N 1.316 120.020 118.700 0.006 0.000 2.437 108 N HA 0.029 4.773 4.740 0.006 0.000 0.243 108 N C 1.172 176.690 175.510 0.013 0.000 1.041 108 N CA -0.192 52.863 53.050 0.008 0.000 0.940 108 N CB 0.854 39.345 38.487 0.006 0.000 1.133 108 N HN -0.057 nan 8.380 nan 0.000 0.506 109 E N 1.893 122.099 120.200 0.011 0.000 2.113 109 E HA -0.425 3.928 4.350 0.006 0.000 0.210 109 E C 1.257 177.864 176.600 0.011 0.000 1.040 109 E CA 1.793 58.199 56.400 0.011 0.000 0.847 109 E CB -0.135 29.569 29.700 0.007 0.000 0.755 109 E HN 0.764 nan 8.360 nan 0.000 0.459 110 E N 1.347 121.551 120.200 0.007 0.000 2.047 110 E HA -0.196 4.158 4.350 0.006 0.000 0.191 110 E C 2.166 178.775 176.600 0.014 0.000 0.987 110 E CA 1.486 57.888 56.400 0.003 0.000 0.799 110 E CB -0.278 29.419 29.700 -0.004 0.000 0.752 110 E HN 0.556 nan 8.360 nan 0.000 0.449 111 I N -0.965 119.619 120.570 0.023 0.000 2.617 111 I HA -0.025 4.149 4.170 0.006 0.000 0.256 111 I C 1.930 178.083 176.117 0.060 0.000 1.167 111 I CA 1.017 62.342 61.300 0.042 0.000 1.469 111 I CB -0.147 37.876 38.000 0.039 0.000 1.098 111 I HN -0.066 nan 8.210 nan 0.000 0.436 112 K N 1.422 121.851 120.400 0.047 0.000 2.044 112 K HA -0.215 4.108 4.320 0.006 0.000 0.210 112 K C 2.120 178.755 176.600 0.060 0.000 1.049 112 K CA 2.235 58.554 56.287 0.055 0.000 0.927 112 K CB -0.235 32.288 32.500 0.039 0.000 0.713 112 K HN 0.446 nan 8.250 nan 0.000 0.443 113 K N 0.413 120.838 120.400 0.042 0.000 2.097 113 K HA -0.061 4.262 4.320 0.006 0.000 0.205 113 K C 2.129 178.761 176.600 0.053 0.000 1.050 113 K CA 1.010 57.319 56.287 0.037 0.000 0.938 113 K CB -0.071 32.435 32.500 0.011 0.000 0.718 113 K HN 0.125 nan 8.250 nan 0.000 0.442 114 I N 1.137 121.740 120.570 0.056 0.000 2.142 114 I HA -0.283 3.891 4.170 0.006 0.000 0.240 114 I C 2.567 178.795 176.117 0.185 0.000 1.078 114 I CA 1.125 62.480 61.300 0.091 0.000 1.343 114 I CB -0.484 37.582 38.000 0.110 0.000 1.046 114 I HN 0.127 nan 8.210 nan 0.000 0.405 115 A N 0.030 122.961 122.820 0.184 0.000 1.873 115 A HA -0.318 4.005 4.320 0.006 0.000 0.218 115 A C 2.506 180.162 177.584 0.120 0.000 1.193 115 A CA 2.617 54.786 52.037 0.221 0.000 0.629 115 A CB -1.111 18.023 19.000 0.222 0.000 0.826 115 A HN 0.425 nan 8.150 nan 0.000 0.447 116 S N -1.644 114.110 115.700 0.090 0.000 2.370 116 S HA -0.199 4.274 4.470 0.006 0.000 0.226 116 S C 1.748 176.336 174.600 -0.019 0.000 1.033 116 S CA 1.768 59.995 58.200 0.045 0.000 1.011 116 S CB -0.585 62.642 63.200 0.046 0.000 0.852 116 S HN 0.605 nan 8.310 nan 0.000 0.457 117 F N 1.072 120.918 119.950 -0.175 0.000 2.043 117 F HA -0.169 4.362 4.527 0.005 0.000 0.297 117 F C 1.909 177.451 175.800 -0.431 0.000 1.121 117 F CA 2.051 59.863 58.000 -0.313 0.000 1.199 117 F CB -0.970 37.761 39.000 -0.448 0.000 0.968 117 F HN 0.312 nan 8.300 nan 0.000 0.478 118 Y N -0.442 119.598 120.300 -0.433 0.000 2.181 118 Y HA -0.242 4.312 4.550 0.007 0.000 0.288 118 Y C 2.310 177.808 175.900 -0.670 0.000 1.146 118 Y CA 1.299 58.829 58.100 -0.949 0.000 1.164 118 Y CB -0.721 36.587 38.460 -1.921 0.000 0.982 118 Y HN 0.220 nan 8.280 nan 0.000 0.515 119 L N 0.529 121.614 121.223 -0.231 0.000 2.012 119 L HA -0.233 4.111 4.340 0.006 0.000 0.210 119 L C 2.079 178.943 176.870 -0.010 0.000 1.073 119 L CA 1.968 56.839 54.840 0.052 0.000 0.748 119 L CB -0.746 41.392 42.059 0.132 0.000 0.891 119 L HN 0.086 nan 8.230 nan 0.000 0.431 120 E N -0.419 119.705 120.200 -0.127 0.000 2.110 120 E HA -0.181 4.172 4.350 0.006 0.000 0.193 120 E C 2.127 178.622 176.600 -0.175 0.000 0.988 120 E CA 1.013 57.327 56.400 -0.144 0.000 0.804 120 E CB -0.107 29.485 29.700 -0.180 0.000 0.745 120 E HN 0.464 nan 8.360 nan 0.000 0.458 121 E N -0.381 119.648 120.200 -0.285 0.000 2.077 121 E HA -0.172 4.181 4.350 0.006 0.000 0.193 121 E C 2.265 178.878 176.600 0.023 0.000 0.989 121 E CA 1.023 57.325 56.400 -0.165 0.000 0.800 121 E CB -0.627 28.977 29.700 -0.161 0.000 0.746 121 E HN 0.344 nan 8.360 nan 0.000 0.452 122 C N 0.802 120.214 119.300 0.187 0.000 2.432 122 C HA -0.069 4.395 4.460 0.006 0.000 0.277 122 C C 2.624 177.654 174.990 0.067 0.000 1.249 122 C CA 0.387 59.546 59.018 0.235 0.000 1.725 122 C CB -0.813 27.188 27.740 0.435 0.000 2.028 122 C HN 0.427 nan 8.230 nan 0.000 0.477 123 R N 1.200 121.728 120.500 0.046 0.000 2.091 123 R HA -0.153 4.191 4.340 0.006 0.000 0.238 123 R C 2.135 178.410 176.300 -0.041 0.000 1.136 123 R CA 1.312 57.418 56.100 0.011 0.000 0.959 123 R CB -0.425 29.880 30.300 0.008 0.000 0.856 123 R HN 0.589 nan 8.270 nan 0.000 0.437 124 K N 0.661 121.013 120.400 -0.080 0.000 2.063 124 K HA -0.116 4.207 4.320 0.006 0.000 0.208 124 K C 2.137 178.649 176.600 -0.146 0.000 1.048 124 K CA 1.228 57.449 56.287 -0.109 0.000 0.928 124 K CB 0.062 32.484 32.500 -0.130 0.000 0.713 124 K HN 0.003 nan 8.250 nan 0.000 0.442 125 K N 0.717 120.979 120.400 -0.231 0.000 2.057 125 K HA -0.063 4.260 4.320 0.006 0.000 0.206 125 K C 2.114 178.626 176.600 -0.146 0.000 1.050 125 K CA 1.032 57.125 56.287 -0.323 0.000 0.935 125 K CB -0.259 31.759 32.500 -0.804 0.000 0.715 125 K HN 0.185 nan 8.250 nan 0.000 0.439 126 L N 0.574 121.756 121.223 -0.069 0.000 2.079 126 L HA -0.151 4.192 4.340 0.006 0.000 0.210 126 L C 2.222 179.080 176.870 -0.020 0.000 1.081 126 L CA 1.207 56.041 54.840 -0.010 0.000 0.752 126 L CB -0.463 41.610 42.059 0.023 0.000 0.896 126 L HN 0.087 nan 8.230 nan 0.000 0.433 127 A N -0.592 122.207 122.820 -0.036 0.000 2.238 127 A HA 0.294 4.617 4.320 0.006 0.000 0.208 127 A C 1.580 179.140 177.584 -0.039 0.000 1.177 127 A CA 0.660 52.678 52.037 -0.031 0.000 0.804 127 A CB -0.412 18.569 19.000 -0.032 0.000 0.823 127 A HN 0.524 nan 8.150 nan 0.000 0.482 128 G N -0.343 108.425 108.800 -0.053 0.000 2.182 128 G HA2 -0.169 3.795 3.960 0.006 0.000 0.248 128 G HA3 -0.169 3.795 3.960 0.006 0.000 0.248 128 G C -0.442 174.421 174.900 -0.062 0.000 1.042 128 G CA 0.273 45.341 45.100 -0.053 0.000 0.775 128 G HN 0.493 nan 8.290 nan 0.000 0.501 129 D N 0.000 120.350 120.400 -0.084 0.000 6.856 129 D HA 0.000 4.643 4.640 0.006 0.000 0.175 129 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 129 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683