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_A DATA FIRST_RESID 26 DATA SEQUENCE HMNLAVKLTR MEKTLKAYEL YIFSDYENFE NYVKKEGLKI EGMELLKEKK DATA SEQUENCE ARSLIAEGKD LFETANYGEA LVFFEKALNL SDNEEIKKIA SFYLEECRKK DATA SEQUENCE LAGD 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.329 175.328 0.002 0.000 0.993 26 H CA 0.000 56.049 56.048 0.001 0.000 1.023 26 H CB 0.000 29.762 29.762 0.001 0.000 1.292 27 M N 3.114 122.813 119.600 0.165 0.000 2.055 27 M HA 0.315 4.773 4.480 -0.037 0.000 0.346 27 M C 0.130 176.472 176.300 0.069 0.000 1.074 27 M CA -0.270 55.078 55.300 0.080 0.000 1.009 27 M CB 0.413 33.048 32.600 0.059 0.000 1.423 27 M HN 0.289 nan 8.290 nan 0.000 0.410 28 N N 3.192 121.915 118.700 0.038 0.000 2.133 28 N HA -0.226 4.492 4.740 -0.037 0.000 0.193 28 N C 1.302 176.830 175.510 0.030 0.000 1.012 28 N CA 1.167 54.231 53.050 0.023 0.000 0.871 28 N CB -0.183 38.308 38.487 0.006 0.000 1.011 28 N HN 0.591 nan 8.380 nan 0.000 0.435 29 L N 1.533 122.774 121.223 0.030 0.000 1.989 29 L HA -0.122 4.196 4.340 -0.037 0.000 0.211 29 L C 2.355 179.245 176.870 0.034 0.000 1.071 29 L CA 1.778 56.635 54.840 0.028 0.000 0.749 29 L CB -1.463 40.610 42.059 0.024 0.000 0.890 29 L HN 0.091 nan 8.230 nan 0.000 0.431 30 A N -0.562 122.283 122.820 0.041 0.000 1.908 30 A HA -0.186 4.112 4.320 -0.037 0.000 0.218 30 A C 2.339 179.952 177.584 0.048 0.000 1.181 30 A CA 2.468 54.529 52.037 0.041 0.000 0.627 30 A CB -1.046 17.978 19.000 0.039 0.000 0.818 30 A HN 0.474 nan 8.150 nan 0.000 0.445 31 V N -0.045 119.909 119.914 0.066 0.000 2.307 31 V HA -0.280 3.818 4.120 -0.037 0.000 0.245 31 V C 2.239 178.361 176.094 0.047 0.000 1.045 31 V CA 2.402 64.743 62.300 0.069 0.000 1.024 31 V CB -1.020 30.860 31.823 0.095 0.000 0.651 31 V HN 0.732 nan 8.190 nan 0.000 0.449 32 K N 0.444 120.868 120.400 0.039 0.000 2.148 32 K HA -0.147 4.151 4.320 -0.037 0.000 0.204 32 K C 2.202 178.824 176.600 0.038 0.000 1.050 32 K CA 1.859 58.166 56.287 0.034 0.000 0.942 32 K CB -0.764 31.754 32.500 0.029 0.000 0.724 32 K HN 0.472 nan 8.250 nan 0.000 0.446 33 L N 3.089 124.334 121.223 0.037 0.000 2.012 33 L HA -0.180 4.138 4.340 -0.037 0.000 0.210 33 L C 2.442 179.338 176.870 0.042 0.000 1.073 33 L CA 2.676 57.538 54.840 0.038 0.000 0.748 33 L CB -1.103 40.975 42.059 0.032 0.000 0.891 33 L HN 0.545 nan 8.230 nan 0.000 0.431 34 T N -1.517 113.061 114.554 0.041 0.000 2.708 34 T HA -0.253 4.075 4.350 -0.037 0.000 0.266 34 T C 1.918 176.646 174.700 0.048 0.000 1.037 34 T CA 1.327 63.453 62.100 0.042 0.000 1.146 34 T CB -0.721 68.169 68.868 0.035 0.000 0.865 34 T HN 0.591 nan 8.240 nan 0.000 0.435 35 R N 0.779 121.304 120.500 0.042 0.000 2.120 35 R HA 0.088 4.406 4.340 -0.037 0.000 0.234 35 R C 2.481 178.815 176.300 0.058 0.000 1.123 35 R CA 1.397 57.522 56.100 0.041 0.000 0.975 35 R CB -0.720 29.597 30.300 0.029 0.000 0.866 35 R HN 0.311 nan 8.270 nan 0.000 0.446 36 M N 1.339 120.976 119.600 0.061 0.000 2.067 36 M HA -0.134 4.324 4.480 -0.037 0.000 0.260 36 M C 2.066 178.420 176.300 0.091 0.000 1.069 36 M CA 2.009 57.355 55.300 0.077 0.000 1.117 36 M CB -0.038 32.601 32.600 0.065 0.000 1.334 36 M HN 0.234 nan 8.290 nan 0.000 0.407 37 E N -0.293 119.954 120.200 0.079 0.000 2.070 37 E HA -0.257 4.071 4.350 -0.037 0.000 0.197 37 E C 1.975 178.644 176.600 0.115 0.000 1.004 37 E CA 1.503 57.953 56.400 0.083 0.000 0.805 37 E CB -0.114 29.626 29.700 0.067 0.000 0.744 37 E HN 0.459 nan 8.360 nan 0.000 0.451 38 K N -0.149 120.329 120.400 0.131 0.000 2.026 38 K HA -0.149 4.149 4.320 -0.037 0.000 0.208 38 K C 2.468 179.200 176.600 0.220 0.000 1.048 38 K CA 1.619 58.033 56.287 0.211 0.000 0.929 38 K CB -0.396 32.177 32.500 0.121 0.000 0.713 38 K HN 0.107 nan 8.250 nan 0.000 0.439 39 T N 1.186 115.820 114.554 0.133 0.000 2.746 39 T HA -0.134 4.194 4.350 -0.037 0.000 0.267 39 T C 1.870 176.668 174.700 0.163 0.000 1.039 39 T CA 0.873 63.033 62.100 0.101 0.000 1.142 39 T CB -0.113 68.814 68.868 0.097 0.000 0.866 39 T HN 0.016 nan 8.240 nan 0.000 0.444 40 L N 1.190 122.533 121.223 0.200 0.000 2.046 40 L HA 0.080 4.398 4.340 -0.037 0.000 0.208 40 L C 2.496 179.470 176.870 0.173 0.000 1.077 40 L CA 1.949 56.925 54.840 0.227 0.000 0.747 40 L CB -0.863 41.288 42.059 0.153 0.000 0.896 40 L HN 0.207 nan 8.230 nan 0.000 0.432 41 K N -0.343 120.107 120.400 0.085 0.000 2.063 41 K HA -0.138 4.160 4.320 -0.037 0.000 0.208 41 K C 2.004 178.537 176.600 -0.111 0.000 1.048 41 K CA 1.668 57.906 56.287 -0.082 0.000 0.928 41 K CB -0.591 31.750 32.500 -0.265 0.000 0.713 41 K HN 0.357 nan 8.250 nan 0.000 0.442 42 A N -0.404 122.444 122.820 0.047 0.000 1.865 42 A HA -0.172 4.126 4.320 -0.037 0.000 0.217 42 A C 2.221 179.996 177.584 0.319 0.000 1.191 42 A CA 1.749 53.910 52.037 0.207 0.000 0.623 42 A CB -1.088 18.018 19.000 0.177 0.000 0.826 42 A HN 0.483 nan 8.150 nan 0.000 0.444 43 Y N -0.131 120.328 120.300 0.265 0.000 2.224 43 Y HA -0.206 4.326 4.550 -0.029 0.000 0.289 43 Y C 2.588 178.594 175.900 0.175 0.000 1.146 43 Y CA 1.474 59.682 58.100 0.179 0.000 1.182 43 Y CB -0.171 38.353 38.460 0.107 0.000 0.983 43 Y HN 0.417 nan 8.280 nan 0.000 0.524 44 E N 0.246 120.638 120.200 0.321 0.000 2.085 44 E HA -0.221 4.107 4.350 -0.037 0.000 0.194 44 E C 2.077 178.857 176.600 0.301 0.000 0.994 44 E CA 1.260 57.858 56.400 0.330 0.000 0.801 44 E CB -0.259 29.570 29.700 0.215 0.000 0.743 44 E HN 0.476 nan 8.360 nan 0.000 0.453 45 L N -0.219 121.122 121.223 0.197 0.000 2.093 45 L HA -0.195 4.122 4.340 -0.037 0.000 0.208 45 L C 2.419 179.380 176.870 0.151 0.000 1.085 45 L CA 1.062 56.000 54.840 0.164 0.000 0.755 45 L CB -0.383 41.756 42.059 0.133 0.000 0.904 45 L HN 0.213 nan 8.230 nan 0.000 0.435 46 Y N 0.650 120.960 120.300 0.015 0.000 2.145 46 Y HA -0.252 4.276 4.550 -0.037 0.000 0.286 46 Y C 2.379 178.192 175.900 -0.146 0.000 1.145 46 Y CA 1.685 59.636 58.100 -0.249 0.000 1.148 46 Y CB 0.001 38.081 38.460 -0.634 0.000 0.981 46 Y HN 0.011 nan 8.280 nan 0.000 0.507 47 I N -1.484 119.072 120.570 -0.023 0.000 2.233 47 I HA -0.263 3.885 4.170 -0.037 0.000 0.243 47 I C 1.406 177.265 176.117 -0.430 0.000 1.093 47 I CA 1.419 62.556 61.300 -0.273 0.000 1.380 47 I CB -0.303 37.478 38.000 -0.365 0.000 1.067 47 I HN 0.119 nan 8.210 nan 0.000 0.413 48 F N -0.113 119.822 119.950 -0.025 0.000 2.717 48 F HA 0.092 4.596 4.527 -0.039 0.000 0.295 48 F C 1.800 177.578 175.800 -0.036 0.000 1.117 48 F CA 0.017 58.001 58.000 -0.027 0.000 1.361 48 F CB 0.067 39.061 39.000 -0.011 0.000 1.112 48 F HN 0.042 nan 8.300 nan 0.000 0.594 49 S N -0.722 115.038 115.700 0.100 0.000 3.831 49 S HA 0.471 4.919 4.470 -0.037 0.000 0.222 49 S C -0.745 173.841 174.600 -0.023 0.000 1.036 49 S CA -0.481 57.746 58.200 0.046 0.000 1.519 49 S CB 0.531 63.767 63.200 0.061 0.000 1.039 49 S HN 0.103 nan 8.310 nan 0.000 0.690 50 D N -1.367 119.038 120.400 0.008 0.000 2.467 50 D HA 0.369 4.987 4.640 -0.037 0.000 0.245 50 D C 0.546 176.886 176.300 0.066 0.000 1.038 50 D CA -0.902 53.103 54.000 0.008 0.000 1.038 50 D CB 0.172 41.001 40.800 0.048 0.000 1.278 50 D HN 0.392 nan 8.370 nan 0.000 0.564 51 Y N 0.102 120.401 120.300 -0.001 0.000 2.165 51 Y HA -0.174 4.355 4.550 -0.035 0.000 0.286 51 Y C 1.843 177.885 175.900 0.236 0.000 1.155 51 Y CA 1.893 60.085 58.100 0.153 0.000 1.164 51 Y CB 0.035 38.574 38.460 0.132 0.000 0.978 51 Y HN 0.421 nan 8.280 nan 0.000 0.513 52 E N 0.233 120.590 120.200 0.261 0.000 2.085 52 E HA -0.195 4.133 4.350 -0.037 0.000 0.194 52 E C 1.854 178.504 176.600 0.084 0.000 0.994 52 E CA 1.467 57.968 56.400 0.168 0.000 0.801 52 E CB -0.376 29.404 29.700 0.134 0.000 0.743 52 E HN 0.473 nan 8.360 nan 0.000 0.453 53 N N -0.140 118.616 118.700 0.093 0.000 2.106 53 N HA -0.144 4.574 4.740 -0.037 0.000 0.188 53 N C 1.646 177.221 175.510 0.108 0.000 1.029 53 N CA 0.879 53.980 53.050 0.086 0.000 0.848 53 N CB -0.569 37.966 38.487 0.080 0.000 1.007 53 N HN 0.182 nan 8.380 nan 0.000 0.423 54 F N 2.182 122.102 119.950 -0.049 0.000 2.069 54 F HA -0.183 4.330 4.527 -0.024 0.000 0.298 54 F C 2.446 178.181 175.800 -0.108 0.000 1.113 54 F CA 1.764 59.729 58.000 -0.059 0.000 1.214 54 F CB -0.457 38.498 39.000 -0.075 0.000 0.978 54 F HN 0.109 nan 8.300 nan 0.000 0.474 55 E N -0.018 119.932 120.200 -0.417 0.000 2.077 55 E HA -0.247 4.081 4.350 -0.037 0.000 0.193 55 E C 1.906 178.349 176.600 -0.262 0.000 0.989 55 E CA 1.498 57.609 56.400 -0.481 0.000 0.800 55 E CB -0.211 29.333 29.700 -0.260 0.000 0.746 55 E HN 0.441 nan 8.360 nan 0.000 0.452 56 N N -0.161 118.470 118.700 -0.115 0.000 2.188 56 N HA -0.175 4.543 4.740 -0.037 0.000 0.184 56 N C 1.562 177.038 175.510 -0.056 0.000 1.018 56 N CA 1.032 54.048 53.050 -0.056 0.000 0.858 56 N CB -0.607 37.882 38.487 0.003 0.000 0.989 56 N HN 0.302 nan 8.380 nan 0.000 0.426 57 Y N 1.906 122.112 120.300 -0.155 0.000 2.114 57 Y HA -0.150 4.391 4.550 -0.016 0.000 0.284 57 Y C 2.270 178.051 175.900 -0.199 0.000 1.143 57 Y CA 1.173 59.188 58.100 -0.142 0.000 1.135 57 Y CB -0.512 37.887 38.460 -0.103 0.000 0.980 57 Y HN -0.205 nan 8.280 nan 0.000 0.499 58 V N 1.104 120.823 119.914 -0.325 0.000 2.332 58 V HA -0.344 3.754 4.120 -0.037 0.000 0.248 58 V C 2.437 178.334 176.094 -0.329 0.000 1.055 58 V CA 2.220 64.272 62.300 -0.413 0.000 1.038 58 V CB -0.629 30.851 31.823 -0.572 0.000 0.651 58 V HN 0.329 nan 8.190 nan 0.000 0.450 59 K N 1.165 121.407 120.400 -0.264 0.000 1.985 59 K HA -0.189 4.109 4.320 -0.037 0.000 0.210 59 K C 2.084 178.576 176.600 -0.180 0.000 1.047 59 K CA 1.974 58.152 56.287 -0.182 0.000 0.932 59 K CB -0.554 31.870 32.500 -0.128 0.000 0.716 59 K HN 0.674 nan 8.250 nan 0.000 0.439 60 K N 0.607 120.891 120.400 -0.193 0.000 2.366 60 K HA 0.008 4.306 4.320 -0.037 0.000 0.198 60 K C 1.220 177.683 176.600 -0.229 0.000 1.044 60 K CA 0.837 57.021 56.287 -0.172 0.000 0.973 60 K CB 0.216 32.644 32.500 -0.120 0.000 0.767 60 K HN -0.047 nan 8.250 nan 0.000 0.475 61 E N 0.787 120.768 120.200 -0.364 0.000 2.452 61 E HA 0.041 4.369 4.350 -0.037 0.000 0.197 61 E C 0.740 177.188 176.600 -0.253 0.000 1.022 61 E CA 0.676 56.849 56.400 -0.377 0.000 0.890 61 E CB 0.570 29.862 29.700 -0.679 0.000 0.918 61 E HN 0.567 nan 8.360 nan 0.000 0.496 62 G N 2.128 110.794 108.800 -0.224 0.000 2.272 62 G HA2 -0.287 3.651 3.960 -0.037 0.000 0.280 62 G HA3 -0.287 3.651 3.960 -0.037 0.000 0.280 62 G C 0.052 174.866 174.900 -0.143 0.000 1.067 62 G CA 0.232 45.239 45.100 -0.155 0.000 0.902 62 G HN 0.170 nan 8.290 nan 0.000 0.500 63 L N -0.086 121.028 121.223 -0.181 0.000 2.350 63 L HA 0.426 4.744 4.340 -0.037 0.000 0.275 63 L C 0.947 177.749 176.870 -0.112 0.000 1.099 63 L CA -0.717 54.037 54.840 -0.144 0.000 0.808 63 L CB 1.168 43.125 42.059 -0.170 0.000 1.149 63 L HN 0.036 nan 8.230 nan 0.000 0.442 64 K N 4.725 125.082 120.400 -0.072 0.000 2.262 64 K HA 0.340 4.638 4.320 -0.037 0.000 0.282 64 K C -1.080 175.496 176.600 -0.040 0.000 1.066 64 K CA -0.427 55.833 56.287 -0.046 0.000 0.901 64 K CB 0.615 33.102 32.500 -0.022 0.000 1.089 64 K HN 0.385 nan 8.250 nan 0.000 0.476 65 I N 4.090 124.634 120.570 -0.043 0.000 2.389 65 I HA 0.202 4.350 4.170 -0.037 0.000 0.288 65 I C 0.284 176.427 176.117 0.044 0.000 0.999 65 I CA -0.749 60.524 61.300 -0.044 0.000 1.129 65 I CB 1.525 39.454 38.000 -0.118 0.000 1.288 65 I HN 0.553 nan 8.210 nan 0.000 0.444 66 E N 4.082 124.351 120.200 0.115 0.000 2.480 66 E HA 0.246 4.574 4.350 -0.037 0.000 0.258 66 E C 1.024 177.716 176.600 0.154 0.000 0.984 66 E CA 0.816 57.296 56.400 0.134 0.000 0.930 66 E CB 0.418 30.209 29.700 0.152 0.000 0.936 66 E HN 0.924 nan 8.360 nan 0.000 0.466 67 G N 3.439 112.296 108.800 0.094 0.000 2.159 67 G HA2 -0.353 3.585 3.960 -0.037 0.000 0.256 67 G HA3 -0.353 3.585 3.960 -0.037 0.000 0.256 67 G C 0.772 175.718 174.900 0.077 0.000 0.977 67 G CA 0.483 45.628 45.100 0.076 0.000 0.652 67 G HN 0.565 nan 8.290 nan 0.000 0.531 68 M N 0.692 120.345 119.600 0.089 0.000 2.149 68 M HA 0.056 4.514 4.480 -0.037 0.000 0.261 68 M C 2.112 178.483 176.300 0.117 0.000 1.064 68 M CA 2.835 58.204 55.300 0.116 0.000 1.102 68 M CB -0.482 32.166 32.600 0.080 0.000 1.369 68 M HN 0.480 nan 8.290 nan 0.000 0.408 69 E N -0.582 119.667 120.200 0.081 0.000 2.085 69 E HA -0.238 4.090 4.350 -0.037 0.000 0.194 69 E C 1.876 178.522 176.600 0.076 0.000 0.994 69 E CA 1.576 58.021 56.400 0.074 0.000 0.801 69 E CB -0.471 29.260 29.700 0.052 0.000 0.743 69 E HN 0.436 nan 8.360 nan 0.000 0.453 70 L N 0.778 122.039 121.223 0.064 0.000 2.093 70 L HA -0.125 4.193 4.340 -0.037 0.000 0.208 70 L C 1.939 178.852 176.870 0.071 0.000 1.085 70 L CA 1.472 56.344 54.840 0.053 0.000 0.755 70 L CB -0.214 41.865 42.059 0.034 0.000 0.904 70 L HN 0.131 nan 8.230 nan 0.000 0.435 71 L N -0.955 120.320 121.223 0.086 0.000 2.093 71 L HA -0.207 4.111 4.340 -0.037 0.000 0.208 71 L C 2.526 179.543 176.870 0.246 0.000 1.085 71 L CA 1.265 56.187 54.840 0.137 0.000 0.755 71 L CB -0.600 41.484 42.059 0.042 0.000 0.904 71 L HN 0.233 nan 8.230 nan 0.000 0.435 72 K N 0.132 120.674 120.400 0.237 0.000 2.097 72 K HA -0.167 4.131 4.320 -0.037 0.000 0.206 72 K C 1.998 178.641 176.600 0.071 0.000 1.049 72 K CA 1.295 57.697 56.287 0.193 0.000 0.933 72 K CB -0.048 32.560 32.500 0.180 0.000 0.717 72 K HN 0.367 nan 8.250 nan 0.000 0.442 73 E N 0.799 121.041 120.200 0.069 0.000 2.072 73 E HA -0.172 4.156 4.350 -0.037 0.000 0.191 73 E C 1.890 178.506 176.600 0.027 0.000 0.985 73 E CA 1.054 57.480 56.400 0.043 0.000 0.801 73 E CB 0.060 29.786 29.700 0.044 0.000 0.750 73 E HN 0.248 nan 8.360 nan 0.000 0.452 74 K N 0.907 121.330 120.400 0.038 0.000 2.057 74 K HA -0.177 4.121 4.320 -0.037 0.000 0.207 74 K C 2.182 178.768 176.600 -0.023 0.000 1.049 74 K CA 1.140 57.446 56.287 0.030 0.000 0.931 74 K CB -0.089 32.456 32.500 0.075 0.000 0.714 74 K HN -0.143 nan 8.250 nan 0.000 0.440 75 K N 1.448 121.786 120.400 -0.103 0.000 2.057 75 K HA -0.099 4.199 4.320 -0.037 0.000 0.207 75 K C 1.859 178.371 176.600 -0.147 0.000 1.049 75 K CA 1.597 57.716 56.287 -0.281 0.000 0.931 75 K CB -0.435 31.576 32.500 -0.816 0.000 0.714 75 K HN 0.130 nan 8.250 nan 0.000 0.440 76 A N 0.759 123.533 122.820 -0.077 0.000 1.902 76 A HA -0.174 4.124 4.320 -0.037 0.000 0.217 76 A C 2.280 179.876 177.584 0.020 0.000 1.181 76 A CA 1.821 53.850 52.037 -0.012 0.000 0.623 76 A CB -0.606 18.405 19.000 0.019 0.000 0.818 76 A HN 0.405 nan 8.150 nan 0.000 0.443 77 R N -0.561 119.948 120.500 0.016 0.000 2.081 77 R HA -0.119 4.199 4.340 -0.037 0.000 0.235 77 R C 2.520 178.830 176.300 0.017 0.000 1.131 77 R CA 1.613 57.729 56.100 0.027 0.000 0.960 77 R CB -0.374 29.939 30.300 0.022 0.000 0.856 77 R HN 0.506 nan 8.270 nan 0.000 0.436 78 S N 0.443 116.141 115.700 -0.004 0.000 2.374 78 S HA -0.149 4.299 4.470 -0.037 0.000 0.227 78 S C 1.926 176.535 174.600 0.016 0.000 1.037 78 S CA 1.369 59.564 58.200 -0.008 0.000 1.024 78 S CB -0.201 62.982 63.200 -0.029 0.000 0.861 78 S HN 0.352 nan 8.310 nan 0.000 0.456 79 L N 0.737 121.986 121.223 0.043 0.000 2.027 79 L HA -0.075 4.243 4.340 -0.037 0.000 0.206 79 L C 2.400 179.318 176.870 0.081 0.000 1.074 79 L CA 1.291 56.214 54.840 0.138 0.000 0.745 79 L CB -0.552 41.566 42.059 0.099 0.000 0.898 79 L HN 0.360 nan 8.230 nan 0.000 0.433 80 I N 0.024 120.646 120.570 0.087 0.000 2.118 80 I HA -0.378 3.770 4.170 -0.037 0.000 0.241 80 I C 2.826 178.946 176.117 0.006 0.000 1.070 80 I CA 1.459 62.845 61.300 0.144 0.000 1.327 80 I CB -0.544 37.560 38.000 0.173 0.000 1.034 80 I HN 0.253 nan 8.210 nan 0.000 0.405 81 A N 0.297 123.102 122.820 -0.025 0.000 1.883 81 A HA -0.245 4.053 4.320 -0.037 0.000 0.217 81 A C 2.238 179.734 177.584 -0.146 0.000 1.186 81 A CA 1.892 53.890 52.037 -0.065 0.000 0.624 81 A CB -0.630 18.345 19.000 -0.043 0.000 0.822 81 A HN 0.483 nan 8.150 nan 0.000 0.444 82 E N -0.902 119.174 120.200 -0.206 0.000 2.047 82 E HA -0.115 4.213 4.350 -0.037 0.000 0.191 82 E C 2.211 178.448 176.600 -0.606 0.000 0.987 82 E CA 0.793 56.948 56.400 -0.408 0.000 0.799 82 E CB -0.422 28.977 29.700 -0.503 0.000 0.752 82 E HN 0.611 nan 8.360 nan 0.000 0.449 83 G N 1.828 110.230 108.800 -0.664 0.000 2.442 83 G HA2 -0.274 3.664 3.960 -0.037 0.000 0.219 83 G HA3 -0.274 3.664 3.960 -0.037 0.000 0.219 83 G C 1.591 176.180 174.900 -0.518 0.000 1.141 83 G CA 0.511 45.011 45.100 -1.000 0.000 0.763 83 G HN 0.044 nan 8.290 nan 0.000 0.554 84 K N 0.242 120.517 120.400 -0.208 0.000 2.026 84 K HA -0.085 4.213 4.320 -0.037 0.000 0.208 84 K C 2.115 178.735 176.600 0.033 0.000 1.048 84 K CA 1.403 57.669 56.287 -0.036 0.000 0.929 84 K CB -0.209 32.206 32.500 -0.141 0.000 0.713 84 K HN 0.153 nan 8.250 nan 0.000 0.439 85 D N 0.691 121.044 120.400 -0.079 0.000 2.178 85 D HA -0.115 4.503 4.640 -0.037 0.000 0.202 85 D C 1.835 178.078 176.300 -0.095 0.000 0.974 85 D CA 0.451 54.409 54.000 -0.069 0.000 0.841 85 D CB 0.009 40.743 40.800 -0.110 0.000 0.953 85 D HN -0.013 nan 8.370 nan 0.000 0.478 86 L N -0.024 121.096 121.223 -0.172 0.000 1.994 86 L HA -0.101 4.217 4.340 -0.037 0.000 0.208 86 L C 2.183 178.989 176.870 -0.107 0.000 1.071 86 L CA 1.234 55.964 54.840 -0.184 0.000 0.745 86 L CB -1.355 40.541 42.059 -0.271 0.000 0.892 86 L HN 0.051 nan 8.230 nan 0.000 0.431 87 F N 1.121 121.024 119.950 -0.078 0.000 2.091 87 F HA -0.256 4.249 4.527 -0.037 0.000 0.299 87 F C 2.359 178.151 175.800 -0.013 0.000 1.103 87 F CA 1.810 59.854 58.000 0.073 0.000 1.228 87 F CB -0.060 39.166 39.000 0.377 0.000 0.984 87 F HN 0.227 nan 8.300 nan 0.000 0.477 88 E N -0.967 119.362 120.200 0.215 0.000 2.478 88 E HA -0.091 4.237 4.350 -0.037 0.000 0.198 88 E C 1.308 177.875 176.600 -0.056 0.000 1.046 88 E CA 1.119 57.597 56.400 0.130 0.000 0.870 88 E CB -0.192 29.622 29.700 0.189 0.000 0.818 88 E HN 0.507 nan 8.360 nan 0.000 0.527 89 T N -3.127 111.333 114.554 -0.157 0.000 3.085 89 T HA 0.523 4.851 4.350 -0.037 0.000 0.264 89 T C 0.936 175.443 174.700 -0.322 0.000 1.019 89 T CA 0.119 62.108 62.100 -0.185 0.000 0.910 89 T CB 0.780 69.564 68.868 -0.140 0.000 1.059 89 T HN 0.100 nan 8.240 nan 0.000 0.542 90 A N 1.206 123.665 122.820 -0.603 0.000 2.905 90 A HA -0.202 4.096 4.320 -0.037 0.000 0.260 90 A C 0.320 177.364 177.584 -0.899 0.000 1.398 90 A CA 0.743 52.105 52.037 -1.125 0.000 0.840 90 A CB -2.832 15.835 19.000 -0.555 0.000 1.059 90 A HN 0.694 nan 8.150 nan 0.000 0.647 91 N N -0.007 118.331 118.700 -0.604 0.000 3.331 91 N HA 0.451 5.169 4.740 -0.037 0.000 0.303 91 N C 0.629 176.008 175.510 -0.219 0.000 1.326 91 N CA -0.209 52.651 53.050 -0.316 0.000 1.207 91 N CB -0.115 38.256 38.487 -0.194 0.000 1.477 91 N HN 0.542 nan 8.380 nan 0.000 0.541 92 Y N -0.060 120.226 120.300 -0.024 0.000 2.242 92 Y HA -0.043 4.485 4.550 -0.037 0.000 0.291 92 Y C 2.397 178.355 175.900 0.096 0.000 1.137 92 Y CA 0.949 59.073 58.100 0.040 0.000 1.181 92 Y CB -0.576 37.880 38.460 -0.007 0.000 0.989 92 Y HN 0.360 nan 8.280 nan 0.000 0.527 93 G N -0.456 108.461 108.800 0.195 0.000 2.421 93 G HA2 -0.283 3.655 3.960 -0.037 0.000 0.216 93 G HA3 -0.283 3.655 3.960 -0.037 0.000 0.216 93 G C 1.565 176.545 174.900 0.133 0.000 1.171 93 G CA 1.198 46.385 45.100 0.145 0.000 0.775 93 G HN 0.318 nan 8.290 nan 0.000 0.543 94 E N 0.793 121.055 120.200 0.103 0.000 2.072 94 E HA 0.115 4.443 4.350 -0.037 0.000 0.190 94 E C 2.735 179.438 176.600 0.173 0.000 0.982 94 E CA 1.188 57.669 56.400 0.136 0.000 0.803 94 E CB -0.546 29.209 29.700 0.092 0.000 0.755 94 E HN 0.264 nan 8.360 nan 0.000 0.453 95 A N 1.008 123.881 122.820 0.087 0.000 1.883 95 A HA -0.200 4.098 4.320 -0.037 0.000 0.217 95 A C 2.336 179.981 177.584 0.101 0.000 1.186 95 A CA 1.633 53.671 52.037 0.001 0.000 0.624 95 A CB -0.991 18.146 19.000 0.228 0.000 0.822 95 A HN 0.425 nan 8.150 nan 0.000 0.444 96 L N -0.207 121.193 121.223 0.294 0.000 2.013 96 L HA -0.191 4.127 4.340 -0.037 0.000 0.212 96 L C 2.409 179.414 176.870 0.226 0.000 1.073 96 L CA 1.910 56.948 54.840 0.331 0.000 0.753 96 L CB -0.287 41.921 42.059 0.248 0.000 0.890 96 L HN 0.230 nan 8.230 nan 0.000 0.432 97 V N -0.234 119.776 119.914 0.160 0.000 2.287 97 V HA -0.328 3.770 4.120 -0.037 0.000 0.248 97 V C 2.256 178.348 176.094 -0.003 0.000 1.053 97 V CA 2.237 64.580 62.300 0.071 0.000 1.027 97 V CB -0.757 31.089 31.823 0.039 0.000 0.646 97 V HN 0.356 nan 8.190 nan 0.000 0.447 98 F N -0.625 119.246 119.950 -0.132 0.000 2.134 98 F HA -0.109 4.397 4.527 -0.034 0.000 0.299 98 F C 2.115 177.823 175.800 -0.152 0.000 1.097 98 F CA 1.774 59.648 58.000 -0.210 0.000 1.264 98 F CB -0.744 38.026 39.000 -0.383 0.000 1.001 98 F HN 0.078 nan 8.300 nan 0.000 0.479 99 F N 0.018 120.094 119.950 0.211 0.000 2.102 99 F HA -0.200 4.304 4.527 -0.037 0.000 0.298 99 F C 2.540 178.394 175.800 0.090 0.000 1.105 99 F CA 1.357 59.435 58.000 0.131 0.000 1.239 99 F CB -0.646 38.436 39.000 0.137 0.000 0.991 99 F HN -0.037 nan 8.300 nan 0.000 0.474 100 E N 0.922 121.277 120.200 0.259 0.000 2.049 100 E HA -0.280 4.048 4.350 -0.037 0.000 0.198 100 E C 2.276 178.926 176.600 0.084 0.000 1.007 100 E CA 1.497 57.983 56.400 0.143 0.000 0.809 100 E CB -0.105 29.657 29.700 0.102 0.000 0.749 100 E HN 0.223 nan 8.360 nan 0.000 0.450 101 K N -0.226 120.193 120.400 0.031 0.000 2.032 101 K HA -0.184 4.114 4.320 -0.037 0.000 0.209 101 K C 2.121 178.735 176.600 0.023 0.000 1.048 101 K CA 1.120 57.398 56.287 -0.015 0.000 0.927 101 K CB -0.227 32.199 32.500 -0.123 0.000 0.712 101 K HN 0.201 nan 8.250 nan 0.000 0.441 102 A N 1.842 124.699 122.820 0.063 0.000 1.883 102 A HA -0.204 4.094 4.320 -0.037 0.000 0.217 102 A C 2.140 179.779 177.584 0.093 0.000 1.186 102 A CA 1.364 53.454 52.037 0.088 0.000 0.624 102 A CB -0.747 18.346 19.000 0.154 0.000 0.822 102 A HN 0.390 nan 8.150 nan 0.000 0.444 103 L N -0.089 121.204 121.223 0.116 0.000 1.990 103 L HA -0.238 4.080 4.340 -0.037 0.000 0.213 103 L C 1.869 178.779 176.870 0.067 0.000 1.072 103 L CA 2.125 57.022 54.840 0.096 0.000 0.755 103 L CB -0.497 41.623 42.059 0.102 0.000 0.889 103 L HN 0.491 nan 8.230 nan 0.000 0.432 104 N N -0.398 118.337 118.700 0.057 0.000 2.494 104 N HA -0.115 4.603 4.740 -0.037 0.000 0.182 104 N C 1.639 177.173 175.510 0.040 0.000 1.076 104 N CA 0.544 53.620 53.050 0.043 0.000 0.908 104 N CB 0.252 38.761 38.487 0.035 0.000 0.967 104 N HN 0.262 nan 8.380 nan 0.000 0.449 105 L N 0.120 121.368 121.223 0.042 0.000 2.095 105 L HA 0.150 4.468 4.340 -0.037 0.000 0.204 105 L C 0.962 177.862 176.870 0.050 0.000 1.080 105 L CA 1.096 55.962 54.840 0.045 0.000 0.759 105 L CB -0.272 41.807 42.059 0.033 0.000 0.914 105 L HN -0.169 nan 8.230 nan 0.000 0.439 106 S N -1.100 114.628 115.700 0.047 0.000 2.690 106 S HA 0.259 4.707 4.470 -0.037 0.000 0.291 106 S C 0.043 174.668 174.600 0.043 0.000 1.138 106 S CA -0.603 57.625 58.200 0.047 0.000 1.013 106 S CB 0.842 64.070 63.200 0.046 0.000 1.053 106 S HN 0.306 nan 8.310 nan 0.000 0.539 107 D N 1.232 121.656 120.400 0.039 0.000 2.440 107 D HA 0.110 4.728 4.640 -0.037 0.000 0.216 107 D C -0.164 176.155 176.300 0.032 0.000 1.150 107 D CA -0.055 53.966 54.000 0.034 0.000 0.832 107 D CB -0.084 40.734 40.800 0.030 0.000 0.992 107 D HN 0.391 nan 8.370 nan 0.000 0.502 108 N N 1.915 120.635 118.700 0.035 0.000 2.452 108 N HA -0.049 4.669 4.740 -0.037 0.000 0.266 108 N C 0.981 176.510 175.510 0.031 0.000 1.175 108 N CA 0.353 53.422 53.050 0.032 0.000 0.945 108 N CB 1.098 39.605 38.487 0.034 0.000 1.063 108 N HN 0.084 nan 8.380 nan 0.000 0.472 109 E N 2.628 122.843 120.200 0.025 0.000 2.058 109 E HA -0.262 4.066 4.350 -0.037 0.000 0.194 109 E C 1.202 177.816 176.600 0.023 0.000 0.997 109 E CA 1.228 57.642 56.400 0.022 0.000 0.801 109 E CB 0.100 29.809 29.700 0.014 0.000 0.746 109 E HN 0.759 nan 8.360 nan 0.000 0.450 110 E N 0.936 121.149 120.200 0.022 0.000 2.058 110 E HA -0.219 4.109 4.350 -0.037 0.000 0.194 110 E C 2.170 178.793 176.600 0.039 0.000 0.997 110 E CA 1.070 57.484 56.400 0.023 0.000 0.801 110 E CB -0.101 29.611 29.700 0.020 0.000 0.746 110 E HN 0.220 nan 8.360 nan 0.000 0.450 111 I N 0.875 121.473 120.570 0.046 0.000 2.179 111 I HA -0.283 3.865 4.170 -0.037 0.000 0.242 111 I C 2.624 178.786 176.117 0.076 0.000 1.088 111 I CA 1.276 62.615 61.300 0.064 0.000 1.357 111 I CB -0.244 37.791 38.000 0.059 0.000 1.051 111 I HN 0.085 nan 8.210 nan 0.000 0.409 112 K N 0.615 121.052 120.400 0.062 0.000 2.152 112 K HA -0.186 4.112 4.320 -0.037 0.000 0.206 112 K C 2.130 178.768 176.600 0.063 0.000 1.048 112 K CA 1.193 57.518 56.287 0.063 0.000 0.933 112 K CB -0.075 32.454 32.500 0.048 0.000 0.721 112 K HN 0.321 nan 8.250 nan 0.000 0.447 113 K N 0.643 121.074 120.400 0.052 0.000 2.031 113 K HA -0.030 4.268 4.320 -0.037 0.000 0.205 113 K C 2.193 178.839 176.600 0.077 0.000 1.049 113 K CA 0.955 57.269 56.287 0.045 0.000 0.939 113 K CB -0.094 32.414 32.500 0.013 0.000 0.717 113 K HN 0.107 nan 8.250 nan 0.000 0.438 114 I N 1.189 121.814 120.570 0.091 0.000 2.179 114 I HA -0.272 3.876 4.170 -0.037 0.000 0.242 114 I C 2.580 178.799 176.117 0.170 0.000 1.088 114 I CA 1.076 62.474 61.300 0.164 0.000 1.357 114 I CB -0.486 37.603 38.000 0.149 0.000 1.051 114 I HN 0.109 nan 8.210 nan 0.000 0.409 115 A N 0.359 123.249 122.820 0.117 0.000 1.873 115 A HA -0.260 4.038 4.320 -0.037 0.000 0.218 115 A C 2.500 180.090 177.584 0.010 0.000 1.193 115 A CA 2.561 54.653 52.037 0.091 0.000 0.629 115 A CB -0.964 18.148 19.000 0.186 0.000 0.826 115 A HN 0.398 nan 8.150 nan 0.000 0.447 116 S N -1.312 114.421 115.700 0.055 0.000 2.370 116 S HA -0.138 4.310 4.470 -0.037 0.000 0.226 116 S C 1.653 176.255 174.600 0.004 0.000 1.033 116 S CA 1.497 59.719 58.200 0.037 0.000 1.011 116 S CB -0.516 62.715 63.200 0.052 0.000 0.852 116 S HN 0.633 nan 8.310 nan 0.000 0.457 117 F N 1.265 121.130 119.950 -0.140 0.000 2.102 117 F HA -0.136 4.369 4.527 -0.037 0.000 0.298 117 F C 1.918 177.487 175.800 -0.385 0.000 1.105 117 F CA 1.270 59.125 58.000 -0.241 0.000 1.239 117 F CB -0.722 38.114 39.000 -0.272 0.000 0.991 117 F HN 0.183 nan 8.300 nan 0.000 0.474 118 Y N -0.022 119.855 120.300 -0.706 0.000 2.263 118 Y HA -0.137 4.391 4.550 -0.037 0.000 0.292 118 Y C 2.530 178.017 175.900 -0.689 0.000 1.130 118 Y CA 1.346 58.780 58.100 -1.110 0.000 1.179 118 Y CB -0.472 36.843 38.460 -1.909 0.000 0.998 118 Y HN 0.063 nan 8.280 nan 0.000 0.532 119 L N -0.013 121.038 121.223 -0.287 0.000 2.043 119 L HA -0.262 4.056 4.340 -0.037 0.000 0.212 119 L C 2.065 178.918 176.870 -0.028 0.000 1.075 119 L CA 1.456 56.301 54.840 0.008 0.000 0.752 119 L CB -0.244 41.855 42.059 0.067 0.000 0.891 119 L HN 0.310 nan 8.230 nan 0.000 0.432 120 E N -0.613 119.506 120.200 -0.136 0.000 2.158 120 E HA -0.129 4.199 4.350 -0.037 0.000 0.191 120 E C 2.006 178.513 176.600 -0.156 0.000 0.982 120 E CA 0.518 56.849 56.400 -0.115 0.000 0.823 120 E CB -0.179 29.458 29.700 -0.104 0.000 0.766 120 E HN 0.458 nan 8.360 nan 0.000 0.468 121 E N 0.630 120.651 120.200 -0.299 0.000 2.077 121 E HA -0.119 4.209 4.350 -0.037 0.000 0.193 121 E C 2.248 178.855 176.600 0.012 0.000 0.989 121 E CA 0.749 57.012 56.400 -0.228 0.000 0.800 121 E CB -0.521 28.893 29.700 -0.476 0.000 0.746 121 E HN 0.231 nan 8.360 nan 0.000 0.452 122 C N 0.651 120.036 119.300 0.142 0.000 2.425 122 C HA -0.070 4.368 4.460 -0.037 0.000 0.277 122 C C 2.726 177.762 174.990 0.075 0.000 1.280 122 C CA 0.442 59.601 59.018 0.235 0.000 1.744 122 C CB -0.897 27.081 27.740 0.398 0.000 1.989 122 C HN 0.404 nan 8.230 nan 0.000 0.491 123 R N 0.837 121.364 120.500 0.044 0.000 2.096 123 R HA -0.092 4.226 4.340 -0.037 0.000 0.235 123 R C 2.308 178.591 176.300 -0.027 0.000 1.127 123 R CA 1.058 57.167 56.100 0.016 0.000 0.968 123 R CB -0.151 30.156 30.300 0.012 0.000 0.861 123 R HN 0.577 nan 8.270 nan 0.000 0.440 124 K N 0.397 120.761 120.400 -0.059 0.000 2.057 124 K HA -0.077 4.221 4.320 -0.037 0.000 0.206 124 K C 1.854 178.377 176.600 -0.127 0.000 1.050 124 K CA 0.861 57.098 56.287 -0.083 0.000 0.935 124 K CB 0.052 32.499 32.500 -0.089 0.000 0.715 124 K HN 0.010 nan 8.250 nan 0.000 0.439 125 K N 0.880 121.148 120.400 -0.220 0.000 2.211 125 K HA -0.045 4.253 4.320 -0.037 0.000 0.203 125 K C 1.904 178.374 176.600 -0.216 0.000 1.050 125 K CA 0.901 56.950 56.287 -0.397 0.000 0.945 125 K CB 0.000 31.869 32.500 -1.052 0.000 0.732 125 K HN 0.201 nan 8.250 nan 0.000 0.451 126 L N -0.289 120.874 121.223 -0.099 0.000 2.640 126 L HA 0.169 4.487 4.340 -0.037 0.000 0.230 126 L C 2.038 178.901 176.870 -0.013 0.000 1.123 126 L CA -0.044 54.785 54.840 -0.017 0.000 0.900 126 L CB -0.057 42.025 42.059 0.037 0.000 1.146 126 L HN -0.051 nan 8.230 nan 0.000 0.484 127 A N 0.351 123.153 122.820 -0.031 0.000 1.902 127 A HA 0.029 4.327 4.320 -0.037 0.000 0.217 127 A C 2.165 179.741 177.584 -0.014 0.000 1.181 127 A CA 1.692 53.718 52.037 -0.019 0.000 0.623 127 A CB -0.626 18.358 19.000 -0.027 0.000 0.818 127 A HN 0.496 nan 8.150 nan 0.000 0.443 128 G N -0.757 108.030 108.800 -0.021 0.000 2.609 128 G HA2 -0.344 3.594 3.960 -0.037 0.000 0.235 128 G HA3 -0.344 3.594 3.960 -0.037 0.000 0.235 128 G C 0.111 175.002 174.900 -0.015 0.000 1.177 128 G CA 0.930 46.021 45.100 -0.014 0.000 0.707 128 G HN 0.629 nan 8.290 nan 0.000 0.513 129 D N 0.000 120.391 120.400 -0.015 0.000 6.856 129 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 129 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 129 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683