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 1h3l_1_B DATA FIRST_RESID 25 DATA SEQUENCE GAESTAERSA RFERDALEFL DQMYSAALRM TRNPADAEDL VQETYAKAYA DATA SEQUENCE SFHQFREGTN LKAWLYRILT NTFINSYR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.000 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 25 G C 0.000 174.913 174.900 0.022 0.000 0.000 25 G CA 0.000 45.112 45.100 0.021 0.000 0.000 26 A N -1.988 120.845 122.820 0.022 0.000 3.952 26 A HA 0.459 4.779 4.320 -0.000 0.000 0.215 26 A C 0.791 178.391 177.584 0.027 0.000 1.243 26 A CA 1.992 54.042 52.037 0.021 0.000 0.859 26 A CB -2.162 16.849 19.000 0.019 0.000 0.970 26 A HN 2.225 nan 8.150 nan 0.000 0.538 27 E N -0.006 120.213 120.200 0.031 0.000 2.275 27 E HA 0.636 4.986 4.350 -0.000 0.000 0.239 27 E C 1.129 177.752 176.600 0.039 0.000 0.897 27 E CA 1.198 57.623 56.400 0.042 0.000 1.044 27 E CB -0.867 28.864 29.700 0.051 0.000 1.416 27 E HN 2.467 nan 8.360 nan 0.000 0.513 28 S N -0.837 114.887 115.700 0.040 0.000 3.392 28 S HA -0.143 4.326 4.470 -0.000 0.000 0.693 28 S C 0.795 175.428 174.600 0.055 0.000 0.620 28 S CA 0.442 58.664 58.200 0.037 0.000 1.452 28 S CB -2.354 60.860 63.200 0.024 0.000 0.988 28 S HN 0.743 nan 8.310 nan 0.000 0.932 29 T N 2.046 116.646 114.554 0.076 0.000 2.760 29 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 29 T C 2.257 177.004 174.700 0.079 0.000 1.047 29 T CA 2.240 64.418 62.100 0.130 0.000 1.139 29 T CB -0.556 68.398 68.868 0.144 0.000 0.855 29 T HN 1.152 nan 8.240 nan 0.000 0.471 30 A N 1.242 124.085 122.820 0.037 0.000 1.877 30 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 30 A C 2.207 179.776 177.584 -0.026 0.000 1.186 30 A CA 1.829 53.865 52.037 -0.002 0.000 0.620 30 A CB -0.551 18.450 19.000 0.002 0.000 0.822 30 A HN 0.566 nan 8.150 nan 0.000 0.443 31 E N -1.092 119.105 120.200 -0.005 0.000 2.106 31 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 31 E C 2.339 178.933 176.600 -0.010 0.000 0.984 31 E CA 0.975 57.371 56.400 -0.007 0.000 0.806 31 E CB -0.103 29.602 29.700 0.009 0.000 0.750 31 E HN 0.557 nan 8.360 nan 0.000 0.458 32 R N 0.173 120.682 120.500 0.015 0.000 2.075 32 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 32 R C 2.472 178.709 176.300 -0.105 0.000 1.126 32 R CA 1.434 57.563 56.100 0.048 0.000 0.963 32 R CB -0.230 30.180 30.300 0.185 0.000 0.858 32 R HN 0.006 nan 8.270 nan 0.000 0.435 33 S N -0.545 114.964 115.700 -0.318 0.000 2.423 33 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 33 S C 1.728 176.155 174.600 -0.289 0.000 1.014 33 S CA 1.106 58.840 58.200 -0.777 0.000 0.965 33 S CB -0.035 62.759 63.200 -0.676 0.000 0.785 33 S HN 0.517 nan 8.310 nan 0.000 0.495 34 A N 1.216 123.954 122.820 -0.137 0.000 1.975 34 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 34 A C 2.086 179.646 177.584 -0.039 0.000 1.170 34 A CA 0.991 52.985 52.037 -0.072 0.000 0.656 34 A CB -0.522 18.442 19.000 -0.059 0.000 0.821 34 A HN 0.568 nan 8.150 nan 0.000 0.449 35 R N -1.177 119.311 120.500 -0.019 0.000 2.081 35 R HA -0.152 4.187 4.340 -0.000 0.000 0.235 35 R C 1.938 178.250 176.300 0.022 0.000 1.131 35 R CA 1.889 57.991 56.100 0.003 0.000 0.960 35 R CB -0.493 29.822 30.300 0.026 0.000 0.856 35 R HN 0.492 nan 8.270 nan 0.000 0.436 36 F N 1.821 121.685 119.950 -0.143 0.000 2.161 36 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 36 F C 1.676 177.412 175.800 -0.107 0.000 1.089 36 F CA 1.917 59.818 58.000 -0.165 0.000 1.282 36 F CB -0.040 38.802 39.000 -0.264 0.000 1.010 36 F HN 0.113 nan 8.300 nan 0.000 0.485 37 E N 0.119 120.263 120.200 -0.094 0.000 2.077 37 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 37 E C 2.320 178.854 176.600 -0.109 0.000 0.989 37 E CA 1.352 57.698 56.400 -0.090 0.000 0.800 37 E CB -0.153 29.556 29.700 0.015 0.000 0.746 37 E HN 0.436 nan 8.360 nan 0.000 0.452 38 R N 0.885 121.322 120.500 -0.105 0.000 2.070 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 38 R C 1.984 178.177 176.300 -0.178 0.000 1.138 38 R CA 1.580 57.613 56.100 -0.111 0.000 0.936 38 R CB -0.463 29.783 30.300 -0.089 0.000 0.839 38 R HN 0.170 nan 8.270 nan 0.000 0.429 39 D N 0.681 120.959 120.400 -0.202 0.000 2.133 39 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 39 D C 1.815 177.891 176.300 -0.372 0.000 1.001 39 D CA 1.843 55.676 54.000 -0.278 0.000 0.844 39 D CB -0.338 40.364 40.800 -0.162 0.000 0.944 39 D HN 0.310 nan 8.370 nan 0.000 0.447 40 A N 0.339 122.972 122.820 -0.312 0.000 1.873 40 A HA -0.096 4.223 4.320 -0.000 0.000 0.215 40 A C 2.405 180.027 177.584 0.064 0.000 1.186 40 A CA 0.887 52.826 52.037 -0.164 0.000 0.616 40 A CB -0.793 17.980 19.000 -0.380 0.000 0.823 40 A HN 0.232 nan 8.150 nan 0.000 0.442 41 L N -0.574 120.664 121.223 0.025 0.000 2.275 41 L HA -0.161 4.178 4.340 -0.000 0.000 0.215 41 L C 2.519 179.328 176.870 -0.101 0.000 1.119 41 L CA 1.402 56.251 54.840 0.015 0.000 0.790 41 L CB -0.321 41.726 42.059 -0.021 0.000 0.919 41 L HN 0.596 nan 8.230 nan 0.000 0.443 42 E N 0.274 120.326 120.200 -0.246 0.000 2.153 42 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 42 E C 1.488 177.913 176.600 -0.291 0.000 0.988 42 E CA 1.179 57.376 56.400 -0.338 0.000 0.811 42 E CB 0.099 29.467 29.700 -0.553 0.000 0.746 42 E HN 0.468 nan 8.360 nan 0.000 0.466 43 F N 0.059 120.026 119.950 0.028 0.000 2.765 43 F HA 0.126 4.652 4.527 -0.000 0.000 0.302 43 F C 1.652 177.503 175.800 0.085 0.000 1.111 43 F CA -0.175 57.846 58.000 0.036 0.000 1.359 43 F CB -0.215 38.776 39.000 -0.015 0.000 1.097 43 F HN 0.045 nan 8.300 nan 0.000 0.577 44 L N 0.358 121.694 121.223 0.188 0.000 2.129 44 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 44 L C 2.111 179.041 176.870 0.100 0.000 1.087 44 L CA 1.873 56.746 54.840 0.055 0.000 0.757 44 L CB -0.405 41.497 42.059 -0.262 0.000 0.896 44 L HN 0.048 nan 8.230 nan 0.000 0.434 45 D N -1.297 119.166 120.400 0.105 0.000 2.103 45 D HA -0.228 4.411 4.640 -0.000 0.000 0.199 45 D C 2.127 178.540 176.300 0.188 0.000 0.978 45 D CA 1.137 55.218 54.000 0.135 0.000 0.829 45 D CB -0.007 40.848 40.800 0.091 0.000 0.981 45 D HN 0.419 nan 8.370 nan 0.000 0.464 46 Q N -0.355 119.556 119.800 0.185 0.000 2.096 46 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 46 Q C 1.990 178.103 176.000 0.187 0.000 0.982 46 Q CA 1.623 57.533 55.803 0.179 0.000 0.850 46 Q CB -0.311 28.547 28.738 0.198 0.000 0.901 46 Q HN 0.275 nan 8.270 nan 0.000 0.422 47 M N -1.106 118.623 119.600 0.215 0.000 2.200 47 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 47 M C 1.900 178.328 176.300 0.214 0.000 1.066 47 M CA 1.193 56.626 55.300 0.222 0.000 1.127 47 M CB -0.845 31.930 32.600 0.293 0.000 1.379 47 M HN 0.311 nan 8.290 nan 0.000 0.420 48 Y N 1.188 121.537 120.300 0.081 0.000 2.263 48 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 48 Y C 2.537 178.459 175.900 0.036 0.000 1.130 48 Y CA 1.366 59.493 58.100 0.045 0.000 1.179 48 Y CB -0.354 38.114 38.460 0.014 0.000 0.998 48 Y HN 0.140 nan 8.280 nan 0.000 0.532 49 S N 0.386 116.078 115.700 -0.013 0.000 2.348 49 S HA -0.198 4.271 4.470 -0.000 0.000 0.221 49 S C 2.335 176.851 174.600 -0.140 0.000 1.033 49 S CA 1.242 59.379 58.200 -0.105 0.000 1.010 49 S CB -0.961 62.253 63.200 0.022 0.000 0.891 49 S HN 0.624 nan 8.310 nan 0.000 0.442 50 A N 1.543 124.335 122.820 -0.047 0.000 1.917 50 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 50 A C 2.291 179.786 177.584 -0.148 0.000 1.182 50 A CA 1.960 53.955 52.037 -0.070 0.000 0.633 50 A CB -1.052 17.966 19.000 0.031 0.000 0.819 50 A HN 0.552 nan 8.150 nan 0.000 0.448 51 A N -0.982 121.749 122.820 -0.148 0.000 2.066 51 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 51 A C 2.082 179.520 177.584 -0.243 0.000 1.157 51 A CA 1.120 53.052 52.037 -0.176 0.000 0.670 51 A CB -0.431 18.528 19.000 -0.067 0.000 0.804 51 A HN 0.474 nan 8.150 nan 0.000 0.453 52 L N -1.118 119.896 121.223 -0.349 0.000 2.109 52 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 52 L C 2.774 179.535 176.870 -0.181 0.000 1.086 52 L CA 1.050 55.711 54.840 -0.298 0.000 0.760 52 L CB -0.317 41.533 42.059 -0.349 0.000 0.910 52 L HN 0.332 nan 8.230 nan 0.000 0.437 53 R N -0.452 119.940 120.500 -0.181 0.000 2.120 53 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 53 R C 2.154 178.341 176.300 -0.188 0.000 1.123 53 R CA 1.303 57.309 56.100 -0.156 0.000 0.975 53 R CB -0.191 30.024 30.300 -0.142 0.000 0.866 53 R HN 0.401 nan 8.270 nan 0.000 0.446 54 M N -0.873 118.562 119.600 -0.274 0.000 2.388 54 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 54 M C 1.716 177.862 176.300 -0.257 0.000 1.088 54 M CA 1.381 56.418 55.300 -0.439 0.000 1.134 54 M CB 0.197 32.300 32.600 -0.829 0.000 1.384 54 M HN 0.115 nan 8.290 nan 0.000 0.447 55 T N -3.540 110.945 114.554 -0.116 0.000 2.971 55 T HA 0.278 4.628 4.350 -0.000 0.000 0.252 55 T C 0.547 175.301 174.700 0.090 0.000 1.022 55 T CA -0.423 61.699 62.100 0.036 0.000 0.980 55 T CB 0.038 68.973 68.868 0.112 0.000 1.044 55 T HN 0.214 nan 8.240 nan 0.000 0.501 56 R N 2.508 123.014 120.500 0.010 0.000 2.965 56 R HA -0.152 4.188 4.340 -0.000 0.000 0.245 56 R C -0.493 175.842 176.300 0.059 0.000 0.861 56 R CA 0.905 57.016 56.100 0.020 0.000 0.614 56 R CB -2.062 28.259 30.300 0.035 0.000 1.229 56 R HN 0.659 nan 8.270 nan 0.000 0.503 57 N N -0.458 118.270 118.700 0.048 0.000 4.868 57 N HA 0.011 4.751 4.740 -0.000 0.000 0.158 57 N C -2.497 173.057 175.510 0.074 0.000 1.236 57 N CA -1.123 51.970 53.050 0.071 0.000 0.953 57 N CB 0.975 39.525 38.487 0.106 0.000 1.653 57 N HN -0.186 nan 8.380 nan 0.000 0.933 58 P HA -0.204 nan 4.420 nan 0.000 0.217 58 P C 1.269 178.661 177.300 0.154 0.000 1.158 58 P CA 2.552 65.724 63.100 0.121 0.000 0.887 58 P CB 0.214 31.987 31.700 0.123 0.000 0.792 59 A N -0.178 122.712 122.820 0.116 0.000 1.865 59 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 59 A C 2.064 179.724 177.584 0.127 0.000 1.191 59 A CA 2.362 54.464 52.037 0.109 0.000 0.623 59 A CB -1.477 17.570 19.000 0.079 0.000 0.826 59 A HN 0.128 nan 8.150 nan 0.000 0.444 60 D N -0.137 120.344 120.400 0.135 0.000 2.178 60 D HA 0.002 4.642 4.640 -0.000 0.000 0.202 60 D C 2.180 178.587 176.300 0.178 0.000 0.974 60 D CA 1.366 55.469 54.000 0.172 0.000 0.841 60 D CB -0.408 40.535 40.800 0.239 0.000 0.953 60 D HN 0.440 nan 8.370 nan 0.000 0.478 61 A N 0.897 123.807 122.820 0.149 0.000 1.930 61 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 61 A C 2.123 179.866 177.584 0.266 0.000 1.175 61 A CA 1.622 53.735 52.037 0.126 0.000 0.627 61 A CB -0.484 18.484 19.000 -0.053 0.000 0.815 61 A HN 0.241 nan 8.150 nan 0.000 0.443 62 E N -0.086 120.304 120.200 0.317 0.000 2.031 62 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 62 E C 1.444 178.146 176.600 0.171 0.000 0.994 62 E CA 1.428 57.985 56.400 0.262 0.000 0.800 62 E CB -0.165 29.622 29.700 0.145 0.000 0.752 62 E HN 0.503 nan 8.360 nan 0.000 0.447 63 D N 0.528 121.016 120.400 0.146 0.000 2.133 63 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 63 D C 1.978 178.362 176.300 0.140 0.000 1.001 63 D CA 1.109 55.183 54.000 0.124 0.000 0.844 63 D CB -0.405 40.464 40.800 0.115 0.000 0.944 63 D HN 0.188 nan 8.370 nan 0.000 0.447 64 L N 0.620 121.942 121.223 0.165 0.000 2.012 64 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 64 L C 2.302 179.274 176.870 0.169 0.000 1.073 64 L CA 1.457 56.398 54.840 0.167 0.000 0.748 64 L CB -0.519 41.650 42.059 0.184 0.000 0.891 64 L HN 0.098 nan 8.230 nan 0.000 0.431 65 V N -3.076 116.959 119.914 0.202 0.000 2.515 65 V HA -0.208 3.911 4.120 -0.000 0.000 0.250 65 V C 2.395 178.632 176.094 0.239 0.000 1.058 65 V CA 1.522 63.970 62.300 0.246 0.000 1.064 65 V CB -1.210 30.769 31.823 0.261 0.000 0.675 65 V HN 0.546 nan 8.190 nan 0.000 0.461 66 Q N 0.656 120.552 119.800 0.161 0.000 2.119 66 Q HA -0.194 4.145 4.340 -0.000 0.000 0.201 66 Q C 2.331 178.422 176.000 0.151 0.000 0.972 66 Q CA 2.006 57.894 55.803 0.142 0.000 0.847 66 Q CB -0.179 28.620 28.738 0.102 0.000 0.903 66 Q HN 0.883 nan 8.270 nan 0.000 0.433 67 E N -0.172 120.104 120.200 0.127 0.000 2.274 67 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 67 E C 1.286 177.930 176.600 0.072 0.000 0.996 67 E CA 1.015 57.474 56.400 0.098 0.000 0.840 67 E CB 0.341 30.094 29.700 0.087 0.000 0.772 67 E HN 0.206 nan 8.360 nan 0.000 0.491 68 T N -0.310 114.296 114.554 0.087 0.000 2.770 68 T HA -0.088 4.262 4.350 -0.000 0.000 0.258 68 T C 1.265 175.896 174.700 -0.116 0.000 1.039 68 T CA 0.955 63.053 62.100 -0.003 0.000 1.143 68 T CB -0.487 68.403 68.868 0.037 0.000 0.866 68 T HN 0.232 nan 8.240 nan 0.000 0.428 69 Y N 1.831 122.042 120.300 -0.150 0.000 2.151 69 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 69 Y C 2.747 178.277 175.900 -0.617 0.000 1.166 69 Y CA 1.052 58.913 58.100 -0.398 0.000 1.163 69 Y CB -0.807 37.503 38.460 -0.250 0.000 0.974 69 Y HN 0.209 nan 8.280 nan 0.000 0.511 70 A N -0.020 122.779 122.820 -0.036 0.000 1.908 70 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 70 A C 2.213 179.835 177.584 0.062 0.000 1.181 70 A CA 1.971 54.088 52.037 0.133 0.000 0.627 70 A CB -0.511 18.598 19.000 0.183 0.000 0.818 70 A HN 0.426 nan 8.150 nan 0.000 0.445 71 K N -0.449 119.948 120.400 -0.006 0.000 2.057 71 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 71 K C 2.367 178.966 176.600 -0.001 0.000 1.050 71 K CA 0.992 57.283 56.287 0.005 0.000 0.935 71 K CB -0.337 32.133 32.500 -0.050 0.000 0.715 71 K HN 0.436 nan 8.250 nan 0.000 0.439 72 A N 1.148 123.885 122.820 -0.138 0.000 1.883 72 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 72 A C 1.953 179.728 177.584 0.319 0.000 1.186 72 A CA 1.528 53.582 52.037 0.028 0.000 0.624 72 A CB -0.867 18.011 19.000 -0.203 0.000 0.822 72 A HN 0.247 nan 8.150 nan 0.000 0.444 73 Y N -0.171 120.336 120.300 0.345 0.000 2.070 73 Y HA -0.087 4.463 4.550 -0.000 0.000 0.280 73 Y C 2.919 179.026 175.900 0.345 0.000 1.148 73 Y CA 0.531 58.857 58.100 0.376 0.000 1.125 73 Y CB -1.294 37.311 38.460 0.241 0.000 0.975 73 Y HN 0.282 nan 8.280 nan 0.000 0.492 74 A N -0.837 122.229 122.820 0.409 0.000 2.186 74 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 74 A C 1.862 179.683 177.584 0.394 0.000 1.159 74 A CA 1.790 54.030 52.037 0.338 0.000 0.680 74 A CB -0.705 18.442 19.000 0.246 0.000 0.787 74 A HN 0.373 nan 8.150 nan 0.000 0.467 75 S N -1.515 114.422 115.700 0.396 0.000 2.593 75 S HA 0.160 4.630 4.470 -0.000 0.000 0.236 75 S C 0.915 175.684 174.600 0.281 0.000 0.991 75 S CA -0.329 58.057 58.200 0.309 0.000 0.963 75 S CB -0.340 63.042 63.200 0.304 0.000 0.865 75 S HN 0.586 nan 8.310 nan 0.000 0.488 76 F N 4.862 124.901 119.950 0.147 0.000 2.141 76 F HA -0.313 4.214 4.527 -0.000 0.000 0.300 76 F C 2.471 178.181 175.800 -0.149 0.000 1.079 76 F CA 2.268 60.108 58.000 -0.267 0.000 1.264 76 F CB -0.688 38.144 39.000 -0.280 0.000 1.011 76 F HN 0.531 nan 8.300 nan 0.000 0.487 77 H N -0.019 118.872 119.070 -0.298 0.000 2.426 77 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 77 H C 1.403 176.559 175.328 -0.286 0.000 1.107 77 H CA 1.843 57.681 56.048 -0.351 0.000 1.298 77 H CB -1.204 28.492 29.762 -0.111 0.000 1.377 77 H HN 0.523 nan 8.280 nan 0.000 0.519 78 Q N -0.195 119.294 119.800 -0.520 0.000 2.425 78 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 78 Q C 0.004 175.879 176.000 -0.209 0.000 0.933 78 Q CA -0.333 55.298 55.803 -0.287 0.000 0.939 78 Q CB 0.184 28.830 28.738 -0.152 0.000 1.044 78 Q HN 0.280 nan 8.270 nan 0.000 0.513 79 F N 1.586 121.214 119.950 -0.536 0.000 2.418 79 F HA 0.135 4.662 4.527 0.000 0.000 0.341 79 F C 0.819 176.317 175.800 -0.504 0.000 1.120 79 F CA -0.360 57.206 58.000 -0.724 0.000 1.232 79 F CB 0.598 38.945 39.000 -1.089 0.000 1.175 79 F HN -0.199 nan 8.300 nan 0.000 0.569 80 R N 3.013 122.812 120.500 -1.168 0.000 1.996 80 R HA 0.403 4.743 4.340 -0.000 0.000 0.120 80 R C 1.405 177.413 176.300 -0.487 0.000 1.829 80 R CA 0.721 56.431 56.100 -0.651 0.000 1.637 80 R CB -1.188 28.830 30.300 -0.471 0.000 1.313 80 R HN 0.691 nan 8.270 nan 0.000 0.487 81 E N -0.297 119.678 120.200 -0.374 0.000 2.101 81 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 81 E C 1.682 178.192 176.600 -0.149 0.000 0.950 81 E CA 0.634 56.919 56.400 -0.191 0.000 0.917 81 E CB -0.952 28.674 29.700 -0.123 0.000 0.963 81 E HN 0.532 nan 8.360 nan 0.000 0.476 82 G N 0.574 109.286 108.800 -0.147 0.000 3.020 82 G HA2 0.216 4.176 3.960 -0.000 0.000 0.217 82 G HA3 0.216 4.176 3.960 -0.000 0.000 0.217 82 G C 0.728 175.583 174.900 -0.075 0.000 1.144 82 G CA 0.795 45.860 45.100 -0.058 0.000 0.760 82 G HN 0.406 nan 8.290 nan 0.000 0.548 83 T N 2.144 116.545 114.554 -0.256 0.000 2.437 83 T HA -0.183 4.167 4.350 -0.000 0.000 0.212 83 T C 0.544 175.277 174.700 0.056 0.000 1.046 83 T CA 0.049 61.994 62.100 -0.259 0.000 1.191 83 T CB -0.026 68.249 68.868 -0.988 0.000 1.010 83 T HN 0.436 nan 8.240 nan 0.000 0.462 84 N N 2.508 121.282 118.700 0.124 0.000 2.447 84 N HA -0.048 4.692 4.740 -0.000 0.000 0.263 84 N C 0.976 176.660 175.510 0.290 0.000 1.226 84 N CA -0.470 52.685 53.050 0.176 0.000 0.906 84 N CB 0.580 39.134 38.487 0.111 0.000 1.060 84 N HN 0.505 nan 8.380 nan 0.000 0.468 85 L N 5.828 127.221 121.223 0.283 0.000 2.056 85 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 85 L C 2.168 179.106 176.870 0.113 0.000 1.078 85 L CA 1.741 56.743 54.840 0.271 0.000 0.749 85 L CB -0.605 41.598 42.059 0.241 0.000 0.901 85 L HN 0.613 nan 8.230 nan 0.000 0.433 86 K N -0.679 119.629 120.400 -0.154 0.000 2.032 86 K HA -0.172 4.147 4.320 -0.000 0.000 0.209 86 K C 2.034 178.502 176.600 -0.219 0.000 1.048 86 K CA 1.538 57.539 56.287 -0.477 0.000 0.927 86 K CB -0.347 31.799 32.500 -0.591 0.000 0.712 86 K HN 0.484 nan 8.250 nan 0.000 0.441 87 A N 0.331 123.190 122.820 0.064 0.000 1.902 87 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 87 A C 1.905 179.616 177.584 0.210 0.000 1.181 87 A CA 1.292 53.443 52.037 0.190 0.000 0.623 87 A CB -0.905 18.198 19.000 0.171 0.000 0.818 87 A HN 0.578 nan 8.150 nan 0.000 0.443 88 W N 0.543 121.882 121.300 0.066 0.000 2.358 88 W HA -0.134 4.526 4.660 -0.001 0.000 0.303 88 W C 1.821 178.341 176.519 0.001 0.000 1.208 88 W CA 1.933 59.337 57.345 0.100 0.000 1.274 88 W CB -0.193 29.439 29.460 0.288 0.000 1.138 88 W HN 0.270 nan 8.180 nan 0.000 0.515 89 L N -1.139 120.129 121.223 0.076 0.000 2.072 89 L HA -0.248 4.091 4.340 -0.000 0.000 0.205 89 L C 2.314 179.075 176.870 -0.181 0.000 1.079 89 L CA 0.948 55.679 54.840 -0.181 0.000 0.752 89 L CB -1.270 40.631 42.059 -0.263 0.000 0.906 89 L HN -0.039 nan 8.230 nan 0.000 0.436 90 Y N 0.365 120.619 120.300 -0.077 0.000 2.081 90 Y HA -0.328 4.222 4.550 -0.001 0.000 0.280 90 Y C 2.871 178.706 175.900 -0.107 0.000 1.163 90 Y CA 1.543 59.591 58.100 -0.088 0.000 1.135 90 Y CB -0.854 37.561 38.460 -0.075 0.000 0.970 90 Y HN 0.108 nan 8.280 nan 0.000 0.498 91 R N 0.428 120.948 120.500 0.035 0.000 2.113 91 R HA -0.208 4.131 4.340 -0.000 0.000 0.244 91 R C 2.141 178.356 176.300 -0.142 0.000 1.142 91 R CA 2.272 58.329 56.100 -0.071 0.000 0.953 91 R CB -0.610 29.624 30.300 -0.109 0.000 0.860 91 R HN 0.385 nan 8.270 nan 0.000 0.438 92 I N 0.516 120.931 120.570 -0.259 0.000 2.252 92 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 92 I C 2.346 178.387 176.117 -0.126 0.000 1.102 92 I CA 0.564 61.707 61.300 -0.261 0.000 1.385 92 I CB -0.282 37.472 38.000 -0.410 0.000 1.064 92 I HN 0.264 nan 8.210 nan 0.000 0.414 93 L N 0.942 122.111 121.223 -0.091 0.000 2.042 93 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 93 L C 2.723 179.610 176.870 0.028 0.000 1.076 93 L CA 2.685 57.524 54.840 -0.003 0.000 0.749 93 L CB -1.021 41.066 42.059 0.046 0.000 0.893 93 L HN 0.458 nan 8.230 nan 0.000 0.432 94 T N -2.651 111.910 114.554 0.011 0.000 2.777 94 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 94 T C 1.973 176.721 174.700 0.080 0.000 1.040 94 T CA 1.411 63.531 62.100 0.032 0.000 1.141 94 T CB -0.943 67.925 68.868 -0.001 0.000 0.868 94 T HN 0.581 nan 8.240 nan 0.000 0.444 95 N N 1.053 119.767 118.700 0.023 0.000 2.166 95 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 95 N C 1.717 177.255 175.510 0.046 0.000 1.019 95 N CA 1.917 54.979 53.050 0.020 0.000 0.856 95 N CB -0.480 37.989 38.487 -0.030 0.000 0.993 95 N HN 0.516 nan 8.380 nan 0.000 0.426 96 T N 0.295 114.881 114.554 0.055 0.000 2.809 96 T HA -0.050 4.300 4.350 -0.000 0.000 0.260 96 T C 1.528 176.303 174.700 0.124 0.000 1.039 96 T CA 0.624 62.766 62.100 0.069 0.000 1.141 96 T CB -0.521 68.387 68.868 0.066 0.000 0.869 96 T HN 0.240 nan 8.240 nan 0.000 0.437 97 F N 1.987 121.931 119.950 -0.009 0.000 2.091 97 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 97 F C 1.919 177.736 175.800 0.027 0.000 1.103 97 F CA 1.115 59.099 58.000 -0.027 0.000 1.228 97 F CB -0.514 38.420 39.000 -0.109 0.000 0.984 97 F HN 0.091 nan 8.300 nan 0.000 0.477 98 I N 0.258 120.898 120.570 0.117 0.000 2.142 98 I HA -0.345 3.825 4.170 -0.000 0.000 0.240 98 I C 2.177 178.269 176.117 -0.042 0.000 1.078 98 I CA 1.582 62.882 61.300 -0.001 0.000 1.343 98 I CB -0.667 37.377 38.000 0.074 0.000 1.046 98 I HN 0.207 nan 8.210 nan 0.000 0.405 99 N N 0.380 119.079 118.700 -0.002 0.000 2.216 99 N HA -0.086 4.653 4.740 -0.000 0.000 0.183 99 N C 1.915 177.417 175.510 -0.013 0.000 1.017 99 N CA 1.591 54.637 53.050 -0.007 0.000 0.861 99 N CB -0.058 38.431 38.487 0.004 0.000 0.986 99 N HN 0.283 nan 8.380 nan 0.000 0.428 100 S N -0.505 115.197 115.700 0.004 0.000 2.456 100 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 100 S C 0.891 175.495 174.600 0.005 0.000 1.035 100 S CA 0.081 58.289 58.200 0.013 0.000 0.940 100 S CB 0.104 63.330 63.200 0.042 0.000 0.799 100 S HN 0.371 nan 8.310 nan 0.000 0.508 101 Y N 1.911 122.094 120.300 -0.194 0.000 3.045 101 Y HA 0.634 5.184 4.550 -0.000 0.000 0.391 101 Y C 0.659 176.344 175.900 -0.358 0.000 1.234 101 Y CA -0.965 56.969 58.100 -0.277 0.000 1.281 101 Y CB 0.152 38.374 38.460 -0.397 0.000 1.401 101 Y HN -0.020 nan 8.280 nan 0.000 0.837 102 R N 0.000 120.748 120.500 0.413 0.000 2.786 102 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 102 R CA 0.000 56.188 56.100 0.147 0.000 0.921 102 R CB 0.000 30.253 30.300 -0.077 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535