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 3h0l_1_I DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.059 176.094 -0.058 0.000 1.182 2 V CA 0.000 62.161 62.300 -0.232 0.000 1.235 2 V CB 0.000 31.458 31.823 -0.608 0.000 1.184 3 D N 2.777 123.185 120.400 0.012 0.000 2.406 3 D HA 0.125 4.765 4.640 0.000 0.000 0.234 3 D C 1.150 177.552 176.300 0.170 0.000 1.196 3 D CA 0.720 54.783 54.000 0.106 0.000 0.881 3 D CB 0.480 41.369 40.800 0.148 0.000 1.205 3 D HN 0.591 nan 8.370 nan 0.000 0.453 4 R N 0.960 121.535 120.500 0.125 0.000 2.075 4 R HA -0.168 4.172 4.340 0.000 0.000 0.232 4 R C 1.756 178.139 176.300 0.139 0.000 1.126 4 R CA 1.294 57.468 56.100 0.124 0.000 0.963 4 R CB 0.004 30.351 30.300 0.078 0.000 0.858 4 R HN 0.576 nan 8.270 nan 0.000 0.435 5 E N -0.602 119.675 120.200 0.129 0.000 2.097 5 E HA -0.269 4.081 4.350 0.000 0.000 0.196 5 E C 1.581 178.274 176.600 0.155 0.000 1.000 5 E CA 1.730 58.200 56.400 0.116 0.000 0.804 5 E CB -0.251 29.511 29.700 0.103 0.000 0.740 5 E HN 0.488 nan 8.360 nan 0.000 0.454 6 W N 0.388 121.700 121.300 0.021 0.000 2.379 6 W HA -0.198 4.462 4.660 0.000 0.000 0.307 6 W C 2.102 178.637 176.519 0.027 0.000 1.200 6 W CA 1.371 58.728 57.345 0.020 0.000 1.297 6 W CB -0.441 29.031 29.460 0.019 0.000 1.140 6 W HN -0.142 nan 8.180 nan 0.000 0.507 7 V N 1.316 121.435 119.914 0.342 0.000 2.287 7 V HA -0.353 3.767 4.120 0.000 0.000 0.248 7 V C 2.305 178.400 176.094 0.001 0.000 1.053 7 V CA 2.156 64.565 62.300 0.181 0.000 1.027 7 V CB -1.046 30.943 31.823 0.278 0.000 0.646 7 V HN 0.249 nan 8.190 nan 0.000 0.447 8 L N -0.396 120.842 121.223 0.025 0.000 2.093 8 L HA -0.186 4.154 4.340 0.000 0.000 0.208 8 L C 2.584 179.414 176.870 -0.068 0.000 1.085 8 L CA 1.825 56.661 54.840 -0.007 0.000 0.755 8 L CB -0.588 41.481 42.059 0.017 0.000 0.904 8 L HN 0.299 nan 8.230 nan 0.000 0.435 9 K N 0.443 120.777 120.400 -0.111 0.000 2.025 9 K HA -0.183 4.137 4.320 0.000 0.000 0.207 9 K C 2.116 178.572 176.600 -0.240 0.000 1.049 9 K CA 1.299 57.491 56.287 -0.158 0.000 0.933 9 K CB 0.080 32.480 32.500 -0.167 0.000 0.714 9 K HN 0.148 nan 8.250 nan 0.000 0.438 10 I N 1.427 121.752 120.570 -0.407 0.000 2.252 10 I HA -0.177 3.993 4.170 0.000 0.000 0.245 10 I C 2.546 178.518 176.117 -0.242 0.000 1.102 10 I CA 1.270 62.303 61.300 -0.444 0.000 1.385 10 I CB -1.420 36.091 38.000 -0.815 0.000 1.064 10 I HN 0.205 nan 8.210 nan 0.000 0.414 11 A N 0.633 123.352 122.820 -0.168 0.000 1.972 11 A HA -0.231 4.089 4.320 0.000 0.000 0.219 11 A C 2.457 180.003 177.584 -0.064 0.000 1.169 11 A CA 1.623 53.614 52.037 -0.076 0.000 0.635 11 A CB -0.502 18.491 19.000 -0.012 0.000 0.810 11 A HN 0.362 nan 8.150 nan 0.000 0.446 12 K N -0.262 120.093 120.400 -0.074 0.000 2.025 12 K HA -0.044 4.276 4.320 0.000 0.000 0.207 12 K C 1.868 178.432 176.600 -0.061 0.000 1.049 12 K CA 1.280 57.533 56.287 -0.056 0.000 0.933 12 K CB -0.309 32.158 32.500 -0.054 0.000 0.714 12 K HN 0.478 nan 8.250 nan 0.000 0.438 13 L N 0.348 121.520 121.223 -0.085 0.000 2.079 13 L HA -0.170 4.170 4.340 0.000 0.000 0.210 13 L C 2.291 179.122 176.870 -0.065 0.000 1.081 13 L CA 1.337 56.130 54.840 -0.078 0.000 0.752 13 L CB -0.339 41.659 42.059 -0.102 0.000 0.896 13 L HN 0.259 nan 8.230 nan 0.000 0.433 14 A N -1.447 121.330 122.820 -0.071 0.000 2.275 14 A HA 0.049 4.369 4.320 0.000 0.000 0.212 14 A C 0.621 178.184 177.584 -0.036 0.000 1.201 14 A CA -0.267 51.737 52.037 -0.055 0.000 0.843 14 A CB 0.023 18.984 19.000 -0.065 0.000 0.873 14 A HN 0.335 nan 8.150 nan 0.000 0.492 15 R N -1.063 119.417 120.500 -0.033 0.000 3.205 15 R HA -0.157 4.183 4.340 0.000 0.000 0.249 15 R C -1.165 175.130 176.300 -0.009 0.000 0.937 15 R CA 0.654 56.742 56.100 -0.020 0.000 0.641 15 R CB -2.676 27.613 30.300 -0.018 0.000 1.114 15 R HN 0.529 nan 8.270 nan 0.000 0.451 16 L N 0.328 121.548 121.223 -0.004 0.000 2.319 16 L HA 0.328 4.668 4.340 0.000 0.000 0.281 16 L C 0.876 177.758 176.870 0.020 0.000 1.005 16 L CA -0.369 54.482 54.840 0.018 0.000 0.828 16 L CB 1.969 44.051 42.059 0.039 0.000 1.227 16 L HN 0.094 nan 8.230 nan 0.000 0.415 17 E N 4.786 124.998 120.200 0.019 0.000 1.893 17 E HA 0.264 4.614 4.350 0.000 0.000 0.269 17 E C -0.666 175.947 176.600 0.022 0.000 1.129 17 E CA -0.494 55.915 56.400 0.015 0.000 0.904 17 E CB 0.504 30.209 29.700 0.008 0.000 1.077 17 E HN 0.511 nan 8.360 nan 0.000 0.407 18 L N 3.980 125.221 121.223 0.031 0.000 2.453 18 L HA 0.122 4.462 4.340 0.000 0.000 0.272 18 L C 0.699 177.567 176.870 -0.003 0.000 1.182 18 L CA 0.214 55.071 54.840 0.029 0.000 0.858 18 L CB 0.408 42.502 42.059 0.058 0.000 1.120 18 L HN 0.337 nan 8.230 nan 0.000 0.474 19 K N 1.608 121.991 120.400 -0.028 0.000 2.202 19 K HA 0.006 4.326 4.320 0.000 0.000 0.264 19 K C 0.753 177.322 176.600 -0.053 0.000 1.010 19 K CA -0.397 55.868 56.287 -0.038 0.000 0.940 19 K CB 0.920 33.393 32.500 -0.045 0.000 0.983 19 K HN 0.386 nan 8.250 nan 0.000 0.475 20 E N 2.054 122.231 120.200 -0.039 0.000 2.130 20 E HA -0.231 4.119 4.350 0.000 0.000 0.196 20 E C 0.911 177.477 176.600 -0.057 0.000 0.998 20 E CA 1.752 58.131 56.400 -0.036 0.000 0.806 20 E CB 0.111 29.797 29.700 -0.024 0.000 0.738 20 E HN 0.554 nan 8.360 nan 0.000 0.459 21 E N 0.227 120.382 120.200 -0.075 0.000 2.077 21 E HA -0.183 4.167 4.350 0.000 0.000 0.193 21 E C 2.042 178.538 176.600 -0.173 0.000 0.989 21 E CA 1.533 57.873 56.400 -0.100 0.000 0.800 21 E CB -0.161 29.483 29.700 -0.093 0.000 0.746 21 E HN 0.407 nan 8.360 nan 0.000 0.452 22 E N 0.473 120.527 120.200 -0.244 0.000 2.072 22 E HA -0.116 4.234 4.350 0.000 0.000 0.191 22 E C 2.139 178.519 176.600 -0.367 0.000 0.985 22 E CA 0.855 56.954 56.400 -0.502 0.000 0.801 22 E CB -0.162 29.226 29.700 -0.519 0.000 0.750 22 E HN 0.257 nan 8.360 nan 0.000 0.452 23 I N 1.305 121.799 120.570 -0.127 0.000 2.185 23 I HA -0.324 3.846 4.170 0.000 0.000 0.246 23 I C 2.568 178.701 176.117 0.026 0.000 1.088 23 I CA 1.363 62.669 61.300 0.008 0.000 1.347 23 I CB -0.374 37.640 38.000 0.025 0.000 1.041 23 I HN 0.166 nan 8.210 nan 0.000 0.415 24 E N 0.667 120.853 120.200 -0.023 0.000 2.046 24 E HA -0.144 4.206 4.350 0.000 0.000 0.190 24 E C 2.393 178.998 176.600 0.007 0.000 0.982 24 E CA 1.193 57.592 56.400 -0.002 0.000 0.800 24 E CB 0.195 29.883 29.700 -0.021 0.000 0.756 24 E HN 0.286 nan 8.360 nan 0.000 0.449 25 V N 0.900 120.781 119.914 -0.054 0.000 2.307 25 V HA -0.222 3.898 4.120 0.000 0.000 0.245 25 V C 2.055 178.234 176.094 0.142 0.000 1.045 25 V CA 1.390 63.675 62.300 -0.024 0.000 1.024 25 V CB -0.514 31.227 31.823 -0.137 0.000 0.651 25 V HN 0.251 nan 8.190 nan 0.000 0.449 26 F N 0.482 120.458 119.950 0.043 0.000 2.451 26 F HA -0.080 4.447 4.527 0.000 0.000 0.299 26 F C 2.436 178.289 175.800 0.089 0.000 1.101 26 F CA 0.571 58.610 58.000 0.066 0.000 1.436 26 F CB -1.027 38.019 39.000 0.076 0.000 1.074 26 F HN 0.272 nan 8.300 nan 0.000 0.553 27 Q N 0.011 119.960 119.800 0.247 0.000 2.046 27 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 27 Q C 2.402 178.462 176.000 0.099 0.000 0.975 27 Q CA 1.437 57.336 55.803 0.161 0.000 0.836 27 Q CB -0.170 28.635 28.738 0.111 0.000 0.896 27 Q HN 0.305 nan 8.270 nan 0.000 0.428 28 K N 0.693 121.146 120.400 0.089 0.000 2.007 28 K HA -0.164 4.156 4.320 0.000 0.000 0.206 28 K C 2.051 178.687 176.600 0.059 0.000 1.047 28 K CA 1.238 57.557 56.287 0.054 0.000 0.937 28 K CB 0.075 32.600 32.500 0.041 0.000 0.718 28 K HN 0.215 nan 8.250 nan 0.000 0.438 29 Q N 0.496 120.358 119.800 0.104 0.000 2.061 29 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 29 Q C 2.279 178.317 176.000 0.062 0.000 0.984 29 Q CA 1.631 57.490 55.803 0.093 0.000 0.846 29 Q CB -0.110 28.729 28.738 0.168 0.000 0.902 29 Q HN 0.314 nan 8.270 nan 0.000 0.421 30 L N 0.084 121.357 121.223 0.084 0.000 2.093 30 L HA -0.155 4.185 4.340 0.000 0.000 0.208 30 L C 2.475 179.340 176.870 -0.007 0.000 1.085 30 L CA 0.741 55.615 54.840 0.056 0.000 0.755 30 L CB -0.361 41.782 42.059 0.140 0.000 0.904 30 L HN 0.143 nan 8.230 nan 0.000 0.435 31 S N -0.054 115.625 115.700 -0.035 0.000 2.359 31 S HA -0.208 4.262 4.470 0.000 0.000 0.224 31 S C 1.527 176.111 174.600 -0.028 0.000 1.035 31 S CA 1.622 59.776 58.200 -0.077 0.000 1.018 31 S CB -0.345 62.815 63.200 -0.066 0.000 0.876 31 S HN 0.440 nan 8.310 nan 0.000 0.448 32 D N 1.341 121.742 120.400 0.001 0.000 2.097 32 D HA -0.025 4.615 4.640 0.000 0.000 0.195 32 D C 1.864 178.201 176.300 0.061 0.000 0.989 32 D CA 0.854 54.865 54.000 0.018 0.000 0.827 32 D CB -0.447 40.351 40.800 -0.002 0.000 0.966 32 D HN 0.344 nan 8.370 nan 0.000 0.456 33 I N 0.171 120.776 120.570 0.058 0.000 2.226 33 I HA -0.247 3.924 4.170 0.000 0.000 0.245 33 I C 2.013 178.218 176.117 0.147 0.000 1.100 33 I CA 0.536 61.913 61.300 0.129 0.000 1.374 33 I CB -0.064 37.985 38.000 0.081 0.000 1.057 33 I HN -0.016 nan 8.210 nan 0.000 0.413 34 L N 0.201 121.458 121.223 0.057 0.000 2.131 34 L HA -0.219 4.121 4.340 0.000 0.000 0.210 34 L C 1.975 178.856 176.870 0.018 0.000 1.092 34 L CA 1.765 56.615 54.840 0.016 0.000 0.759 34 L CB -0.906 41.114 42.059 -0.064 0.000 0.903 34 L HN 0.234 nan 8.230 nan 0.000 0.435 35 D N -1.525 118.897 120.400 0.037 0.000 2.149 35 D HA -0.190 4.450 4.640 0.000 0.000 0.201 35 D C 2.056 178.410 176.300 0.089 0.000 0.972 35 D CA 0.816 54.841 54.000 0.042 0.000 0.835 35 D CB -0.167 40.657 40.800 0.041 0.000 0.966 35 D HN 0.239 nan 8.370 nan 0.000 0.476 36 F N 2.079 122.015 119.950 -0.022 0.000 2.134 36 F HA -0.110 4.417 4.527 0.000 0.000 0.299 36 F C 1.985 177.776 175.800 -0.014 0.000 1.097 36 F CA 1.099 59.090 58.000 -0.016 0.000 1.264 36 F CB -0.266 38.727 39.000 -0.012 0.000 1.001 36 F HN -0.052 nan 8.300 nan 0.000 0.479 37 I N -2.425 118.067 120.570 -0.130 0.000 3.793 37 I HA 0.149 4.319 4.170 0.000 0.000 0.315 37 I C 0.280 176.307 176.117 -0.150 0.000 1.275 37 I CA 0.288 61.449 61.300 -0.232 0.000 1.214 37 I CB -0.671 37.286 38.000 -0.071 0.000 1.018 37 I HN -0.090 nan 8.210 nan 0.000 0.439 38 D N 2.505 122.844 120.400 -0.102 0.000 2.801 38 D HA 0.053 4.693 4.640 0.000 0.000 0.232 38 D C 0.996 177.247 176.300 -0.081 0.000 1.128 38 D CA 0.171 54.129 54.000 -0.071 0.000 1.003 38 D CB 0.365 41.140 40.800 -0.042 0.000 1.110 38 D HN 0.417 nan 8.370 nan 0.000 0.477 39 Q N 0.551 120.289 119.800 -0.103 0.000 2.246 39 Q HA 0.129 4.469 4.340 0.000 0.000 0.222 39 Q C 1.673 177.634 176.000 -0.065 0.000 0.851 39 Q CA -0.026 55.724 55.803 -0.089 0.000 0.945 39 Q CB 0.599 29.266 28.738 -0.118 0.000 1.122 39 Q HN 0.476 nan 8.270 nan 0.000 0.508 40 L N 0.409 121.597 121.223 -0.058 0.000 2.418 40 L HA 0.051 4.391 4.340 0.000 0.000 0.218 40 L C 2.044 178.897 176.870 -0.029 0.000 1.125 40 L CA 0.478 55.292 54.840 -0.043 0.000 0.835 40 L CB -0.161 41.874 42.059 -0.040 0.000 0.953 40 L HN 0.094 nan 8.230 nan 0.000 0.454 41 K N 0.770 121.154 120.400 -0.027 0.000 2.160 41 K HA -0.212 4.108 4.320 0.000 0.000 0.206 41 K C 1.821 178.411 176.600 -0.017 0.000 1.047 41 K CA 1.500 57.775 56.287 -0.019 0.000 0.930 41 K CB -0.063 32.426 32.500 -0.018 0.000 0.720 41 K HN 0.400 nan 8.250 nan 0.000 0.450 42 E N 0.495 120.682 120.200 -0.021 0.000 2.171 42 E HA -0.151 4.199 4.350 0.000 0.000 0.197 42 E C 0.260 176.851 176.600 -0.015 0.000 0.997 42 E CA 0.588 56.977 56.400 -0.018 0.000 0.810 42 E CB -0.109 29.578 29.700 -0.023 0.000 0.738 42 E HN 0.261 nan 8.360 nan 0.000 0.467 43 L N 1.626 122.839 121.223 -0.015 0.000 2.334 43 L HA 0.216 4.556 4.340 0.000 0.000 0.277 43 L C -0.058 176.808 176.870 -0.007 0.000 1.075 43 L CA -0.741 54.093 54.840 -0.011 0.000 0.804 43 L CB 0.893 42.944 42.059 -0.012 0.000 1.174 43 L HN -0.081 nan 8.230 nan 0.000 0.438 44 D N 0.759 121.157 120.400 -0.004 0.000 2.316 44 D HA 0.169 4.809 4.640 0.000 0.000 0.245 44 D C 0.595 176.896 176.300 0.002 0.000 1.171 44 D CA -0.208 53.791 54.000 -0.001 0.000 0.856 44 D CB 1.035 41.835 40.800 -0.000 0.000 1.090 44 D HN 0.624 nan 8.370 nan 0.000 0.476 45 T N 0.068 114.624 114.554 0.004 0.000 3.111 45 T HA 0.128 4.478 4.350 0.000 0.000 0.284 45 T C 0.079 174.784 174.700 0.009 0.000 0.983 45 T CA -0.645 61.460 62.100 0.008 0.000 0.900 45 T CB 0.008 68.882 68.868 0.009 0.000 1.132 45 T HN 0.245 nan 8.240 nan 0.000 0.531 46 E N 3.524 123.728 120.200 0.006 0.000 2.558 46 E HA 0.018 4.368 4.350 0.000 0.000 0.255 46 E C 0.263 176.867 176.600 0.006 0.000 0.968 46 E CA 0.272 56.676 56.400 0.006 0.000 0.939 46 E CB -0.053 29.649 29.700 0.004 0.000 0.921 46 E HN 0.421 nan 8.360 nan 0.000 0.477 47 N N 0.205 118.909 118.700 0.007 0.000 2.829 47 N HA -0.164 4.576 4.740 0.000 0.000 0.250 47 N C -0.927 174.589 175.510 0.009 0.000 1.090 47 N CA 0.585 53.639 53.050 0.007 0.000 0.781 47 N CB -1.015 37.475 38.487 0.005 0.000 1.124 47 N HN 0.160 nan 8.380 nan 0.000 0.559 48 V N 1.156 121.077 119.914 0.013 0.000 2.384 48 V HA 0.216 4.336 4.120 0.000 0.000 0.287 48 V C 0.461 176.568 176.094 0.022 0.000 1.020 48 V CA -0.676 61.636 62.300 0.019 0.000 0.850 48 V CB 2.257 34.093 31.823 0.023 0.000 0.987 48 V HN -0.017 nan 8.190 nan 0.000 0.436 49 E N 5.793 126.006 120.200 0.022 0.000 2.316 49 E HA 0.271 4.621 4.350 0.000 0.000 0.275 49 E C -2.100 174.525 176.600 0.042 0.000 1.029 49 E CA -1.521 54.893 56.400 0.023 0.000 0.871 49 E CB 0.857 30.563 29.700 0.010 0.000 1.022 49 E HN 0.484 nan 8.360 nan 0.000 0.418 50 P HA -0.109 nan 4.420 nan 0.000 0.265 50 P C -0.355 177.006 177.300 0.102 0.000 1.187 50 P CA 0.185 63.332 63.100 0.078 0.000 0.766 50 P CB 0.160 31.897 31.700 0.061 0.000 0.820 51 Y N 3.686 123.996 120.300 0.018 0.000 2.632 51 Y HA 0.203 4.753 4.550 0.000 0.000 0.329 51 Y C 0.413 176.332 175.900 0.032 0.000 1.174 51 Y CA 0.254 58.368 58.100 0.023 0.000 1.469 51 Y CB -0.064 38.406 38.460 0.016 0.000 1.242 51 Y HN 0.160 nan 8.280 nan 0.000 0.540 52 I N 4.756 125.053 120.570 -0.455 0.000 2.785 52 I HA 0.342 4.512 4.170 0.000 0.000 0.302 52 I C -1.051 174.726 176.117 -0.567 0.000 1.069 52 I CA -1.558 59.557 61.300 -0.308 0.000 1.045 52 I CB 2.121 40.091 38.000 -0.050 0.000 1.236 52 I HN 0.543 nan 8.210 nan 0.000 0.429 53 Q N 1.984 121.644 119.800 -0.232 0.000 2.392 53 Q HA 0.303 4.643 4.340 0.000 0.000 0.262 53 Q C -0.727 175.303 176.000 0.051 0.000 1.003 53 Q CA -0.437 55.303 55.803 -0.105 0.000 0.888 53 Q CB 0.868 29.636 28.738 0.050 0.000 1.260 53 Q HN 0.484 nan 8.270 nan 0.000 0.435 54 E N 1.407 121.633 120.200 0.043 0.000 2.373 54 E HA 0.305 4.655 4.350 0.000 0.000 0.267 54 E C -0.965 175.783 176.600 0.246 0.000 1.032 54 E CA -0.147 56.310 56.400 0.095 0.000 0.889 54 E CB 0.412 30.113 29.700 0.001 0.000 0.984 54 E HN 0.494 nan 8.360 nan 0.000 0.425 55 F N 0.265 120.189 119.950 -0.043 0.000 2.665 55 F HA 0.345 4.872 4.527 0.000 0.000 0.308 55 F C 0.189 175.975 175.800 -0.024 0.000 1.112 55 F CA -1.031 56.953 58.000 -0.027 0.000 0.972 55 F CB 1.122 40.108 39.000 -0.023 0.000 1.295 55 F HN 0.255 nan 8.300 nan 0.000 0.440 56 E N 0.786 120.945 120.200 -0.069 0.000 2.030 56 E HA 0.164 4.514 4.350 0.000 0.000 0.189 56 E C -0.387 176.135 176.600 -0.131 0.000 0.974 56 E CA 1.351 57.661 56.400 -0.150 0.000 0.807 56 E CB 0.221 29.894 29.700 -0.046 0.000 0.771 56 E HN 0.723 nan 8.360 nan 0.000 0.451 57 E N -0.415 119.835 120.200 0.083 0.000 2.312 57 E HA 0.302 4.652 4.350 0.000 0.000 0.267 57 E C -1.138 175.678 176.600 0.360 0.000 0.894 57 E CA -0.624 55.870 56.400 0.157 0.000 0.773 57 E CB 1.966 31.716 29.700 0.083 0.000 1.241 57 E HN -0.051 nan 8.360 nan 0.000 0.432 58 T N 4.131 118.877 114.554 0.320 0.000 2.829 58 T HA 0.101 4.451 4.350 0.000 0.000 0.293 58 T C -2.106 172.646 174.700 0.087 0.000 0.970 58 T CA -0.914 61.297 62.100 0.185 0.000 1.168 58 T CB -0.067 68.876 68.868 0.125 0.000 0.911 58 T HN 0.192 nan 8.240 nan 0.000 0.535 59 P HA 0.224 nan 4.420 nan 0.000 0.265 59 P C -0.620 176.686 177.300 0.009 0.000 1.222 59 P CA 0.152 63.263 63.100 0.019 0.000 0.767 59 P CB 0.374 32.070 31.700 -0.007 0.000 0.801 60 M N 2.257 121.868 119.600 0.019 0.000 2.719 60 M HA 0.522 5.002 4.480 0.000 0.000 0.291 60 M C 0.093 176.404 176.300 0.019 0.000 1.264 60 M CA -0.919 54.390 55.300 0.015 0.000 0.811 60 M CB 3.312 35.922 32.600 0.016 0.000 1.756 60 M HN 0.188 nan 8.290 nan 0.000 0.464 61 R N 0.619 121.128 120.500 0.016 0.000 2.686 61 R HA 0.354 4.694 4.340 0.000 0.000 0.283 61 R C -1.118 175.185 176.300 0.006 0.000 0.978 61 R CA -0.616 55.498 56.100 0.023 0.000 0.897 61 R CB 1.705 32.024 30.300 0.032 0.000 1.192 61 R HN 0.569 nan 8.270 nan 0.000 0.457 62 E N 1.635 121.837 120.200 0.004 0.000 2.404 62 E HA -0.058 4.292 4.350 0.000 0.000 0.261 62 E C -0.591 175.981 176.600 -0.047 0.000 1.074 62 E CA 0.143 56.534 56.400 -0.015 0.000 0.917 62 E CB 0.700 30.393 29.700 -0.011 0.000 0.965 62 E HN 0.507 nan 8.360 nan 0.000 0.433 63 D N 2.135 122.507 120.400 -0.045 0.000 2.671 63 D HA 0.030 4.670 4.640 0.000 0.000 0.228 63 D C -0.853 175.396 176.300 -0.085 0.000 1.102 63 D CA 0.196 54.159 54.000 -0.061 0.000 1.044 63 D CB -0.309 40.468 40.800 -0.039 0.000 1.113 63 D HN 0.204 nan 8.370 nan 0.000 0.480 64 E N 1.536 121.649 120.200 -0.146 0.000 2.224 64 E HA 0.367 4.717 4.350 0.000 0.000 0.265 64 E C -2.235 174.181 176.600 -0.306 0.000 0.878 64 E CA -2.033 54.262 56.400 -0.175 0.000 0.759 64 E CB 1.504 31.116 29.700 -0.147 0.000 1.164 64 E HN 0.191 nan 8.360 nan 0.000 0.414 65 P HA -0.000 nan 4.420 nan 0.000 0.265 65 P C -1.067 176.131 177.300 -0.171 0.000 1.193 65 P CA 0.303 63.304 63.100 -0.164 0.000 0.765 65 P CB 0.451 32.112 31.700 -0.064 0.000 0.823 66 H N 1.839 120.908 119.070 -0.002 0.000 2.529 66 H HA 0.362 4.918 4.556 0.000 0.000 0.348 66 H C -1.839 173.488 175.328 -0.002 0.000 1.152 66 H CA -2.151 53.896 56.048 -0.002 0.000 1.202 66 H CB -0.034 29.727 29.762 -0.001 0.000 1.562 66 H HN 0.281 nan 8.280 nan 0.000 0.515 67 P HA 0.032 nan 4.420 nan 0.000 0.260 67 P C 0.071 177.404 177.300 0.056 0.000 1.185 67 P CA 0.273 63.412 63.100 0.065 0.000 0.763 67 P CB 0.538 32.263 31.700 0.041 0.000 0.776 68 S N 1.883 117.606 115.700 0.039 0.000 2.596 68 S HA 0.122 4.593 4.470 0.000 0.000 0.260 68 S C 0.278 174.890 174.600 0.020 0.000 1.336 68 S CA -0.487 57.731 58.200 0.030 0.000 0.993 68 S CB 0.138 63.349 63.200 0.019 0.000 0.923 68 S HN 0.370 nan 8.310 nan 0.000 0.567 69 L N 2.102 123.337 121.223 0.019 0.000 2.426 69 L HA 0.208 4.548 4.340 0.000 0.000 0.271 69 L C 0.083 176.957 176.870 0.006 0.000 1.169 69 L CA -0.102 54.746 54.840 0.014 0.000 0.836 69 L CB 0.378 42.450 42.059 0.022 0.000 1.112 69 L HN 0.655 nan 8.230 nan 0.000 0.465 70 D N 2.771 123.171 120.400 0.000 0.000 2.458 70 D HA -0.033 4.607 4.640 0.000 0.000 0.243 70 D C 1.297 177.587 176.300 -0.016 0.000 1.146 70 D CA 0.362 54.357 54.000 -0.009 0.000 0.877 70 D CB 0.702 41.496 40.800 -0.009 0.000 1.176 70 D HN 0.557 nan 8.370 nan 0.000 0.461 71 R N 2.834 123.315 120.500 -0.031 0.000 2.127 71 R HA -0.216 4.124 4.340 0.000 0.000 0.238 71 R C 1.716 177.977 176.300 -0.065 0.000 1.134 71 R CA 1.786 57.853 56.100 -0.055 0.000 0.975 71 R CB -0.020 30.232 30.300 -0.080 0.000 0.865 71 R HN 0.753 nan 8.270 nan 0.000 0.447 72 E N 0.266 120.436 120.200 -0.049 0.000 2.106 72 E HA -0.193 4.157 4.350 0.000 0.000 0.192 72 E C 1.593 178.175 176.600 -0.030 0.000 0.984 72 E CA 1.281 57.653 56.400 -0.045 0.000 0.806 72 E CB 0.183 29.864 29.700 -0.032 0.000 0.750 72 E HN 0.256 nan 8.360 nan 0.000 0.458 73 K N -0.388 120.003 120.400 -0.015 0.000 2.155 73 K HA -0.014 4.306 4.320 0.000 0.000 0.203 73 K C 1.928 178.538 176.600 0.017 0.000 1.052 73 K CA 0.804 57.091 56.287 0.001 0.000 0.948 73 K CB 0.062 32.565 32.500 0.005 0.000 0.728 73 K HN 0.118 nan 8.250 nan 0.000 0.448 74 A N 0.510 123.339 122.820 0.015 0.000 2.014 74 A HA -0.055 4.266 4.320 0.000 0.000 0.218 74 A C 1.760 179.388 177.584 0.074 0.000 1.163 74 A CA 0.986 53.060 52.037 0.063 0.000 0.652 74 A CB -0.034 19.003 19.000 0.062 0.000 0.808 74 A HN 0.105 nan 8.150 nan 0.000 0.449 75 L N -0.518 120.675 121.223 -0.050 0.000 2.515 75 L HA 0.035 4.375 4.340 0.000 0.000 0.223 75 L C 2.565 179.410 176.870 -0.041 0.000 1.079 75 L CA 1.341 56.093 54.840 -0.147 0.000 0.857 75 L CB -0.930 40.959 42.059 -0.283 0.000 1.050 75 L HN 0.714 nan 8.230 nan 0.000 0.476 76 M N -1.016 118.576 119.600 -0.014 0.000 2.192 76 M HA -0.251 4.229 4.480 0.000 0.000 0.256 76 M C 1.134 177.448 176.300 0.023 0.000 1.076 76 M CA 2.011 57.312 55.300 0.001 0.000 1.075 76 M CB -0.640 31.962 32.600 0.004 0.000 1.368 76 M HN 0.145 nan 8.290 nan 0.000 0.406 77 N N 1.229 119.960 118.700 0.052 0.000 2.412 77 N HA 0.240 4.980 4.740 0.000 0.000 0.184 77 N C 0.150 175.712 175.510 0.087 0.000 1.101 77 N CA 0.624 53.712 53.050 0.063 0.000 0.881 77 N CB 0.170 38.698 38.487 0.068 0.000 0.969 77 N HN 0.484 nan 8.380 nan 0.000 0.459 78 A N 2.116 125.003 122.820 0.112 0.000 2.492 78 A HA 0.207 4.527 4.320 0.000 0.000 0.254 78 A C -0.971 176.672 177.584 0.098 0.000 1.091 78 A CA -0.859 51.275 52.037 0.161 0.000 0.768 78 A CB 0.246 19.351 19.000 0.175 0.000 1.028 78 A HN 0.012 nan 8.150 nan 0.000 0.498 79 P HA -0.154 nan 4.420 nan 0.000 0.216 79 P C 0.303 177.638 177.300 0.058 0.000 1.154 79 P CA 1.554 64.694 63.100 0.066 0.000 0.865 79 P CB 0.317 32.055 31.700 0.064 0.000 0.789 80 E N -1.010 119.235 120.200 0.075 0.000 2.291 80 E HA 0.278 4.628 4.350 0.000 0.000 0.276 80 E C -0.754 175.881 176.600 0.058 0.000 0.896 80 E CA -0.859 55.574 56.400 0.056 0.000 0.774 80 E CB 1.416 31.149 29.700 0.054 0.000 1.227 80 E HN -0.051 nan 8.360 nan 0.000 0.413 81 R N 3.113 123.624 120.500 0.019 0.000 2.807 81 R HA 0.626 4.966 4.340 0.000 0.000 0.276 81 R C -1.322 174.985 176.300 0.012 0.000 0.979 81 R CA -0.992 55.099 56.100 -0.014 0.000 0.928 81 R CB 2.168 32.404 30.300 -0.106 0.000 1.191 81 R HN 0.332 nan 8.270 nan 0.000 0.471 82 K N 1.625 122.054 120.400 0.048 0.000 2.581 82 K HA 0.146 4.466 4.320 0.000 0.000 0.249 82 K C -1.090 175.611 176.600 0.168 0.000 0.966 82 K CA -0.395 55.935 56.287 0.071 0.000 0.811 82 K CB 1.131 33.658 32.500 0.045 0.000 1.223 82 K HN 0.798 nan 8.250 nan 0.000 0.438 83 D N 3.109 123.580 120.400 0.119 0.000 2.911 83 D HA -0.206 4.434 4.640 0.000 0.000 0.227 83 D C 0.580 176.973 176.300 0.155 0.000 1.164 83 D CA 1.956 56.056 54.000 0.166 0.000 0.782 83 D CB -0.952 39.978 40.800 0.217 0.000 1.094 83 D HN 1.118 nan 8.370 nan 0.000 0.425 84 G N -1.356 107.442 108.800 -0.003 0.000 2.176 84 G HA2 -0.290 3.670 3.960 0.000 0.000 0.232 84 G HA3 -0.290 3.670 3.960 0.000 0.000 0.232 84 G C 0.103 174.753 174.900 -0.416 0.000 0.986 84 G CA 0.110 45.072 45.100 -0.230 0.000 0.643 84 G HN 0.384 nan 8.290 nan 0.000 0.522 85 F N -0.144 119.721 119.950 -0.141 0.000 2.507 85 F HA 0.767 5.294 4.527 0.000 0.000 0.327 85 F C 0.585 176.279 175.800 -0.177 0.000 1.068 85 F CA -1.345 56.594 58.000 -0.101 0.000 0.965 85 F CB 1.032 40.029 39.000 -0.005 0.000 1.192 85 F HN -0.054 nan 8.300 nan 0.000 0.476 86 F N 1.423 121.486 119.950 0.188 0.000 2.443 86 F HA 0.452 4.979 4.527 0.000 0.000 0.353 86 F C 0.060 175.929 175.800 0.116 0.000 1.101 86 F CA -0.571 57.498 58.000 0.114 0.000 1.226 86 F CB 0.584 39.628 39.000 0.073 0.000 1.140 86 F HN -0.052 nan 8.300 nan 0.000 0.557 87 V N 4.293 124.347 119.914 0.233 0.000 2.448 87 V HA 0.650 4.770 4.120 0.000 0.000 0.295 87 V C -0.368 175.793 176.094 0.112 0.000 1.025 87 V CA -0.750 61.632 62.300 0.137 0.000 0.859 87 V CB 1.574 33.444 31.823 0.080 0.000 0.988 87 V HN 0.653 nan 8.190 nan 0.000 0.431 88 V N 2.895 122.857 119.914 0.080 0.000 3.102 88 V HA 0.794 4.914 4.120 0.000 0.000 0.312 88 V C -2.539 173.573 176.094 0.030 0.000 1.135 88 V CA -2.206 60.126 62.300 0.053 0.000 1.022 88 V CB 1.679 33.529 31.823 0.046 0.000 1.056 88 V HN 0.722 nan 8.190 nan 0.000 0.436 89 P HA 0.189 nan 4.420 nan 0.000 0.265 89 P C -0.129 177.176 177.300 0.007 0.000 1.193 89 P CA -0.191 62.916 63.100 0.011 0.000 0.765 89 P CB 0.370 32.075 31.700 0.009 0.000 0.823 90 R N 1.868 122.368 120.500 0.001 0.000 2.538 90 R HA 0.108 4.448 4.340 0.000 0.000 0.273 90 R C -0.031 176.268 176.300 -0.001 0.000 0.967 90 R CA 0.105 56.203 56.100 -0.003 0.000 1.101 90 R CB -0.035 30.260 30.300 -0.008 0.000 0.908 90 R HN 0.415 nan 8.270 nan 0.000 0.411 91 V N 3.490 123.404 119.914 -0.001 0.000 2.630 91 V HA 0.621 4.741 4.120 0.000 0.000 0.305 91 V C 0.274 176.366 176.094 -0.003 0.000 1.046 91 V CA -0.773 61.526 62.300 -0.001 0.000 0.934 91 V CB 1.447 33.271 31.823 0.001 0.000 1.003 91 V HN 0.701 nan 8.190 nan 0.000 0.451 92 V N 0.000 119.912 119.914 -0.003 0.000 2.409 92 V HA 0.000 4.120 4.120 0.000 0.000 0.244 92 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 92 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556