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 2h43_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIAKDLLP 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 126 V HA 0.000 nan 4.120 nan 0.000 0.000 126 V C 0.000 176.081 176.094 -0.022 0.000 0.000 126 V CA 0.000 62.288 62.300 -0.021 0.000 0.000 126 V CB 0.000 31.815 31.823 -0.013 0.000 0.000 127 I N 1.782 122.342 120.570 -0.016 0.000 3.883 127 I HA 0.276 4.446 4.170 0.000 0.000 0.326 127 I C 1.838 177.947 176.117 -0.013 0.000 1.283 127 I CA 1.090 62.384 61.300 -0.010 0.000 1.161 127 I CB -0.128 37.871 38.000 -0.002 0.000 1.012 127 I HN 0.711 nan 8.210 nan 0.000 0.421 128 E N 1.331 121.515 120.200 -0.027 0.000 2.461 128 E HA -0.142 4.208 4.350 0.000 0.000 0.196 128 E C 0.842 177.385 176.600 -0.095 0.000 1.129 128 E CA 0.493 56.870 56.400 -0.039 0.000 0.902 128 E CB 0.222 29.894 29.700 -0.046 0.000 0.963 128 E HN 0.050 nan 8.360 nan 0.000 0.503 129 K N -1.269 119.088 120.400 -0.072 0.000 2.517 129 K HA 0.067 4.387 4.320 0.000 0.000 0.210 129 K C 1.005 177.599 176.600 -0.010 0.000 1.166 129 K CA 0.295 56.522 56.287 -0.100 0.000 1.030 129 K CB 1.268 33.708 32.500 -0.099 0.000 0.974 129 K HN 0.080 nan 8.250 nan 0.000 0.585 130 V N -1.081 118.843 119.914 0.016 0.000 2.685 130 V HA -0.090 4.030 4.120 0.000 0.000 0.244 130 V C 2.091 178.223 176.094 0.063 0.000 1.054 130 V CA 0.556 62.876 62.300 0.034 0.000 1.076 130 V CB -0.392 31.444 31.823 0.020 0.000 0.725 130 V HN 0.160 nan 8.190 nan 0.000 0.467 131 Q N 1.491 121.340 119.800 0.083 0.000 2.030 131 Q HA -0.313 4.028 4.340 0.000 0.000 0.204 131 Q C 2.021 178.100 176.000 0.131 0.000 0.986 131 Q CA 2.745 58.607 55.803 0.098 0.000 0.843 131 Q CB -1.517 27.288 28.738 0.112 0.000 0.904 131 Q HN 0.694 nan 8.270 nan 0.000 0.420 132 H N 0.749 119.820 119.070 0.001 0.000 2.325 132 H HA -0.132 4.424 4.556 0.000 0.000 0.293 132 H C 2.038 177.367 175.328 0.001 0.000 1.106 132 H CA 1.987 58.036 56.048 0.001 0.000 1.247 132 H CB -0.338 29.424 29.762 0.001 0.000 1.359 132 H HN 0.222 nan 8.280 nan 0.000 0.488 133 I N 0.756 121.408 120.570 0.136 0.000 2.179 133 I HA -0.239 3.932 4.170 0.000 0.000 0.242 133 I C 2.335 178.476 176.117 0.040 0.000 1.088 133 I CA 1.515 62.856 61.300 0.069 0.000 1.357 133 I CB -0.736 37.294 38.000 0.050 0.000 1.051 133 I HN 0.467 nan 8.210 nan 0.000 0.409 134 Q N -0.129 119.695 119.800 0.039 0.000 2.482 134 Q HA -0.071 4.270 4.340 0.000 0.000 0.209 134 Q C 1.753 177.760 176.000 0.012 0.000 0.961 134 Q CA 0.716 56.532 55.803 0.023 0.000 0.945 134 Q CB -0.077 28.674 28.738 0.023 0.000 1.012 134 Q HN 0.448 nan 8.270 nan 0.000 0.515 135 L N -0.099 121.126 121.223 0.004 0.000 2.347 135 L HA 0.031 4.372 4.340 0.000 0.000 0.196 135 L C 1.960 178.820 176.870 -0.017 0.000 1.072 135 L CA 0.513 55.341 54.840 -0.019 0.000 0.817 135 L CB -0.444 41.579 42.059 -0.059 0.000 1.029 135 L HN 0.346 nan 8.230 nan 0.000 0.478 136 L N 0.576 121.792 121.223 -0.012 0.000 2.127 136 L HA -0.239 4.101 4.340 0.000 0.000 0.211 136 L C 2.520 179.391 176.870 0.002 0.000 1.089 136 L CA 1.610 56.447 54.840 -0.005 0.000 0.757 136 L CB -0.748 41.316 42.059 0.008 0.000 0.899 136 L HN 0.459 nan 8.230 nan 0.000 0.434 137 Q N -0.502 119.302 119.800 0.006 0.000 2.002 137 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 137 Q C 2.126 178.129 176.000 0.006 0.000 0.988 137 Q CA 1.892 57.699 55.803 0.008 0.000 0.843 137 Q CB -0.015 28.729 28.738 0.010 0.000 0.908 137 Q HN 0.484 nan 8.270 nan 0.000 0.420 138 K N 0.126 120.528 120.400 0.003 0.000 2.217 138 K HA -0.054 4.266 4.320 0.000 0.000 0.202 138 K C 1.733 178.334 176.600 0.002 0.000 1.051 138 K CA 0.651 56.940 56.287 0.003 0.000 0.952 138 K CB 0.023 32.523 32.500 0.001 0.000 0.736 138 K HN 0.131 nan 8.250 nan 0.000 0.453 139 N N 0.771 119.470 118.700 -0.002 0.000 2.142 139 N HA -0.130 4.611 4.740 0.000 0.000 0.186 139 N C 1.972 177.484 175.510 0.004 0.000 1.023 139 N CA 1.491 54.539 53.050 -0.002 0.000 0.852 139 N CB -0.234 38.247 38.487 -0.010 0.000 0.998 139 N HN 0.107 nan 8.380 nan 0.000 0.424 140 V N 0.963 120.880 119.914 0.006 0.000 2.283 140 V HA -0.184 3.936 4.120 0.000 0.000 0.243 140 V C 2.403 178.507 176.094 0.017 0.000 1.039 140 V CA 1.696 64.002 62.300 0.010 0.000 1.016 140 V CB -0.928 30.899 31.823 0.007 0.000 0.650 140 V HN 0.247 nan 8.190 nan 0.000 0.449 141 R N 2.690 123.199 120.500 0.016 0.000 2.113 141 R HA -0.161 4.179 4.340 0.000 0.000 0.244 141 R C 2.250 178.566 176.300 0.027 0.000 1.142 141 R CA 2.198 58.311 56.100 0.022 0.000 0.953 141 R CB -1.512 28.798 30.300 0.017 0.000 0.860 141 R HN 0.503 nan 8.270 nan 0.000 0.438 142 A N 0.809 123.641 122.820 0.019 0.000 1.908 142 A HA -0.274 4.047 4.320 0.000 0.000 0.218 142 A C 2.290 179.888 177.584 0.024 0.000 1.181 142 A CA 1.777 53.824 52.037 0.017 0.000 0.627 142 A CB -0.678 18.328 19.000 0.010 0.000 0.818 142 A HN 0.631 nan 8.150 nan 0.000 0.445 143 Q N -0.900 118.916 119.800 0.027 0.000 2.172 143 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 143 Q C 2.001 178.039 176.000 0.063 0.000 0.964 143 Q CA 0.771 56.595 55.803 0.036 0.000 0.855 143 Q CB -0.147 28.608 28.738 0.028 0.000 0.918 143 Q HN 0.655 nan 8.270 nan 0.000 0.444 144 L N -0.014 121.250 121.223 0.068 0.000 2.083 144 L HA -0.166 4.174 4.340 0.000 0.000 0.209 144 L C 2.111 179.066 176.870 0.143 0.000 1.083 144 L CA 0.986 55.897 54.840 0.118 0.000 0.752 144 L CB -0.196 41.915 42.059 0.087 0.000 0.899 144 L HN 0.222 nan 8.230 nan 0.000 0.433 145 V N -0.175 119.785 119.914 0.076 0.000 2.239 145 V HA -0.283 3.837 4.120 0.000 0.000 0.242 145 V C 2.230 178.336 176.094 0.020 0.000 1.038 145 V CA 1.986 64.312 62.300 0.043 0.000 1.002 145 V CB -0.504 31.333 31.823 0.024 0.000 0.641 145 V HN 0.458 nan 8.190 nan 0.000 0.449 146 D N -0.609 119.804 120.400 0.021 0.000 2.254 146 D HA -0.275 4.366 4.640 0.000 0.000 0.201 146 D C 1.905 178.209 176.300 0.006 0.000 0.998 146 D CA 1.823 55.828 54.000 0.009 0.000 0.885 146 D CB -0.092 40.716 40.800 0.014 0.000 0.915 146 D HN 0.320 nan 8.370 nan 0.000 0.460 147 M N 0.144 119.770 119.600 0.042 0.000 2.160 147 M HA 0.013 4.494 4.480 0.000 0.000 0.264 147 M C 1.996 178.238 176.300 -0.098 0.000 1.073 147 M CA 1.470 56.810 55.300 0.067 0.000 1.142 147 M CB -0.288 32.455 32.600 0.237 0.000 1.358 147 M HN -0.125 nan 8.290 nan 0.000 0.422 148 K N -0.580 119.696 120.400 -0.208 0.000 2.074 148 K HA -0.226 4.094 4.320 0.000 0.000 0.209 148 K C 2.161 178.570 176.600 -0.318 0.000 1.048 148 K CA 1.739 57.682 56.287 -0.574 0.000 0.926 148 K CB -0.076 32.217 32.500 -0.345 0.000 0.713 148 K HN 0.293 nan 8.250 nan 0.000 0.444 149 R N 0.248 120.652 120.500 -0.159 0.000 2.073 149 R HA -0.152 4.188 4.340 0.000 0.000 0.234 149 R C 2.401 178.645 176.300 -0.093 0.000 1.134 149 R CA 1.484 57.522 56.100 -0.104 0.000 0.952 149 R CB -0.421 29.843 30.300 -0.059 0.000 0.850 149 R HN 0.187 nan 8.270 nan 0.000 0.433 150 L N 1.354 122.530 121.223 -0.077 0.000 2.012 150 L HA -0.191 4.149 4.340 0.000 0.000 0.210 150 L C 2.077 178.907 176.870 -0.066 0.000 1.073 150 L CA 2.021 56.830 54.840 -0.051 0.000 0.748 150 L CB -0.612 41.434 42.059 -0.022 0.000 0.891 150 L HN 0.089 nan 8.230 nan 0.000 0.431 151 E N -0.767 119.366 120.200 -0.112 0.000 2.086 151 E HA -0.214 4.136 4.350 0.000 0.000 0.200 151 E C 1.965 178.508 176.600 -0.096 0.000 1.012 151 E CA 2.220 58.553 56.400 -0.112 0.000 0.812 151 E CB -0.329 29.217 29.700 -0.256 0.000 0.743 151 E HN 0.408 nan 8.360 nan 0.000 0.453 152 V N 0.550 120.391 119.914 -0.121 0.000 2.283 152 V HA -0.197 3.923 4.120 0.000 0.000 0.243 152 V C 2.127 178.189 176.094 -0.054 0.000 1.039 152 V CA 1.967 64.216 62.300 -0.085 0.000 1.016 152 V CB -0.778 30.989 31.823 -0.093 0.000 0.650 152 V HN 0.358 nan 8.190 nan 0.000 0.449 153 D N 0.223 120.592 120.400 -0.052 0.000 2.158 153 D HA -0.204 4.436 4.640 0.000 0.000 0.197 153 D C 1.888 178.172 176.300 -0.026 0.000 0.995 153 D CA 1.579 55.558 54.000 -0.034 0.000 0.846 153 D CB -0.171 40.610 40.800 -0.031 0.000 0.941 153 D HN 0.463 nan 8.370 nan 0.000 0.456 154 I N -0.265 120.289 120.570 -0.027 0.000 2.439 154 I HA -0.141 4.029 4.170 0.000 0.000 0.251 154 I C 1.885 177.993 176.117 -0.014 0.000 1.139 154 I CA 0.930 62.220 61.300 -0.016 0.000 1.438 154 I CB -0.217 37.776 38.000 -0.011 0.000 1.085 154 I HN 0.042 nan 8.210 nan 0.000 0.427 155 D N 1.425 121.813 120.400 -0.020 0.000 2.097 155 D HA -0.147 4.493 4.640 0.000 0.000 0.197 155 D C 2.187 178.479 176.300 -0.013 0.000 0.984 155 D CA 1.358 55.349 54.000 -0.015 0.000 0.826 155 D CB 0.038 40.827 40.800 -0.019 0.000 0.973 155 D HN 0.215 nan 8.370 nan 0.000 0.460 156 I N 0.385 120.945 120.570 -0.017 0.000 2.127 156 I HA -0.266 3.904 4.170 0.000 0.000 0.241 156 I C 2.325 178.435 176.117 -0.011 0.000 1.075 156 I CA 1.024 62.316 61.300 -0.014 0.000 1.334 156 I CB -0.213 37.777 38.000 -0.017 0.000 1.040 156 I HN 0.009 nan 8.210 nan 0.000 0.405 157 K N 0.672 121.065 120.400 -0.011 0.000 2.063 157 K HA -0.148 4.172 4.320 0.000 0.000 0.208 157 K C 2.002 178.599 176.600 -0.006 0.000 1.048 157 K CA 1.609 57.892 56.287 -0.008 0.000 0.928 157 K CB -0.550 31.945 32.500 -0.008 0.000 0.713 157 K HN 0.417 nan 8.250 nan 0.000 0.442 158 I N 0.391 120.957 120.570 -0.005 0.000 2.353 158 I HA -0.193 3.977 4.170 0.000 0.000 0.248 158 I C 2.741 178.856 176.117 -0.003 0.000 1.119 158 I CA 0.748 62.046 61.300 -0.003 0.000 1.417 158 I CB -0.154 37.844 38.000 -0.002 0.000 1.078 158 I HN 0.139 nan 8.210 nan 0.000 0.421 159 R N 0.994 121.492 120.500 -0.004 0.000 2.115 159 R HA -0.127 4.214 4.340 0.000 0.000 0.230 159 R C 2.098 178.396 176.300 -0.004 0.000 1.111 159 R CA 1.532 57.630 56.100 -0.004 0.000 0.976 159 R CB -0.063 30.234 30.300 -0.005 0.000 0.870 159 R HN 0.381 nan 8.270 nan 0.000 0.445 160 S N -1.382 114.315 115.700 -0.004 0.000 2.803 160 S HA -0.022 4.448 4.470 0.000 0.000 0.226 160 S C 1.188 175.786 174.600 -0.003 0.000 0.962 160 S CA 0.073 58.271 58.200 -0.004 0.000 0.968 160 S CB -0.243 62.954 63.200 -0.005 0.000 0.786 160 S HN 0.363 nan 8.310 nan 0.000 0.527 161 C N 0.284 119.583 119.300 -0.003 0.000 3.228 161 C HA 0.411 4.871 4.460 0.000 0.000 0.290 161 C C 2.460 177.449 174.990 -0.001 0.000 1.301 161 C CA -0.589 58.427 59.018 -0.002 0.000 1.703 161 C CB -1.006 26.733 27.740 -0.001 0.000 2.141 161 C HN 0.695 nan 8.230 nan 0.000 0.656 162 R N 1.453 121.953 120.500 -0.002 0.000 2.105 162 R HA -0.099 4.241 4.340 0.000 0.000 0.239 162 R C 1.707 178.006 176.300 -0.001 0.000 1.135 162 R CA 1.719 57.818 56.100 -0.001 0.000 0.967 162 R CB -0.284 30.015 30.300 -0.001 0.000 0.861 162 R HN 0.537 nan 8.270 nan 0.000 0.442 163 G N -1.763 107.036 108.800 -0.001 0.000 3.707 163 G HA2 0.067 4.027 3.960 0.000 0.000 0.286 163 G HA3 0.067 4.027 3.960 0.000 0.000 0.286 163 G C 0.364 175.263 174.900 -0.001 0.000 1.112 163 G CA -0.164 44.935 45.100 -0.001 0.000 0.861 163 G HN 0.250 nan 8.290 nan 0.000 0.534 164 S N -1.566 114.133 115.700 -0.001 0.000 2.784 164 S HA 0.204 4.675 4.470 0.000 0.000 0.266 164 S C 0.761 175.360 174.600 -0.001 0.000 1.079 164 S CA 0.142 58.341 58.200 -0.001 0.000 0.989 164 S CB 0.322 63.521 63.200 -0.001 0.000 0.926 164 S HN 0.311 nan 8.310 nan 0.000 0.497 165 C N 1.506 120.806 119.300 -0.001 0.000 2.710 165 C HA 0.629 5.089 4.460 0.000 0.000 0.367 165 C C 2.270 177.260 174.990 -0.000 0.000 1.315 165 C CA -0.018 58.999 59.018 -0.000 0.000 1.764 165 C CB 1.166 28.906 27.740 -0.000 0.000 2.182 165 C HN 0.616 nan 8.230 nan 0.000 0.491 166 S N 0.942 116.642 115.700 0.000 0.000 2.359 166 S HA -0.122 4.348 4.470 0.000 0.000 0.224 166 S C 0.565 175.165 174.600 0.000 0.000 1.035 166 S CA 1.012 59.212 58.200 0.000 0.000 1.018 166 S CB -0.248 62.953 63.200 0.000 0.000 0.876 166 S HN 0.883 nan 8.310 nan 0.000 0.448 167 R N -0.145 120.355 120.500 0.000 0.000 2.781 167 R HA 0.799 5.139 4.340 0.000 0.000 0.269 167 R C -1.831 174.469 176.300 0.001 0.000 1.025 167 R CA -0.780 55.321 56.100 0.001 0.000 0.914 167 R CB 1.417 31.718 30.300 0.001 0.000 1.236 167 R HN 0.208 nan 8.270 nan 0.000 0.465 168 A N 1.742 124.562 122.820 0.001 0.000 2.335 168 A HA 0.342 4.663 4.320 0.000 0.000 0.304 168 A C -0.552 177.033 177.584 0.001 0.000 1.118 168 A CA -0.852 51.185 52.037 0.001 0.000 0.757 168 A CB 1.376 20.376 19.000 -0.000 0.000 1.188 168 A HN 0.640 nan 8.150 nan 0.000 0.460 169 L N 2.975 124.199 121.223 0.002 0.000 2.737 169 L HA 0.118 4.458 4.340 0.000 0.000 0.275 169 L C 0.767 177.639 176.870 0.003 0.000 1.179 169 L CA 0.719 55.560 54.840 0.003 0.000 0.970 169 L CB -0.344 41.717 42.059 0.004 0.000 1.268 169 L HN 0.849 nan 8.230 nan 0.000 0.485 170 A N 8.216 131.038 122.820 0.003 0.000 2.395 170 A HA 0.456 4.776 4.320 0.000 0.000 0.286 170 A C 0.468 178.055 177.584 0.006 0.000 1.193 170 A CA -0.393 51.646 52.037 0.004 0.000 0.852 170 A CB 0.035 19.037 19.000 0.004 0.000 1.118 170 A HN 0.847 nan 8.150 nan 0.000 0.524 171 R N 1.546 122.050 120.500 0.006 0.000 2.869 171 R HA 0.846 5.186 4.340 0.000 0.000 0.263 171 R C -1.536 174.770 176.300 0.010 0.000 1.066 171 R CA -0.973 55.132 56.100 0.009 0.000 0.960 171 R CB 1.143 31.449 30.300 0.010 0.000 1.221 171 R HN 0.449 nan 8.270 nan 0.000 0.474 172 E N 0.111 120.320 120.200 0.015 0.000 2.369 172 E HA 0.471 4.821 4.350 0.000 0.000 0.270 172 E C -1.347 175.269 176.600 0.026 0.000 0.909 172 E CA -1.086 55.324 56.400 0.017 0.000 0.775 172 E CB 2.535 32.246 29.700 0.019 0.000 1.270 172 E HN 0.342 nan 8.360 nan 0.000 0.445 173 V N 1.309 121.238 119.914 0.026 0.000 2.378 173 V HA 0.222 4.342 4.120 0.000 0.000 0.288 173 V C -0.381 175.752 176.094 0.066 0.000 1.016 173 V CA -0.828 61.496 62.300 0.038 0.000 0.840 173 V CB 1.626 33.450 31.823 0.002 0.000 0.994 173 V HN 0.687 nan 8.190 nan 0.000 0.431 174 D N 4.298 124.770 120.400 0.119 0.000 2.848 174 D HA 0.055 4.696 4.640 0.000 0.000 0.232 174 D C 1.437 177.866 176.300 0.214 0.000 1.107 174 D CA 0.134 54.218 54.000 0.140 0.000 1.020 174 D CB 0.189 41.065 40.800 0.127 0.000 1.148 174 D HN 0.320 nan 8.370 nan 0.000 0.453 175 L N 0.657 121.958 121.223 0.130 0.000 1.997 175 L HA -0.256 4.084 4.340 0.000 0.000 0.216 175 L C 2.278 179.234 176.870 0.144 0.000 1.074 175 L CA 1.541 56.449 54.840 0.113 0.000 0.763 175 L CB -1.044 41.039 42.059 0.039 0.000 0.890 175 L HN 0.263 nan 8.230 nan 0.000 0.434 176 K N 0.827 121.282 120.400 0.091 0.000 1.986 176 K HA -0.303 4.017 4.320 0.000 0.000 0.230 176 K C 1.839 178.484 176.600 0.075 0.000 1.048 176 K CA 2.402 58.728 56.287 0.066 0.000 1.008 176 K CB -0.884 31.642 32.500 0.043 0.000 0.737 176 K HN 0.243 nan 8.250 nan 0.000 0.447 177 D N -1.501 118.934 120.400 0.059 0.000 2.192 177 D HA -0.241 4.399 4.640 0.000 0.000 0.189 177 D C 1.909 178.200 176.300 -0.015 0.000 1.007 177 D CA 2.037 56.035 54.000 -0.003 0.000 0.859 177 D CB -0.362 40.404 40.800 -0.056 0.000 0.936 177 D HN 0.437 nan 8.370 nan 0.000 0.447 178 Y N 0.773 121.073 120.300 0.000 0.000 2.128 178 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 178 Y C 2.590 178.490 175.900 0.000 0.000 1.154 178 Y CA 1.786 59.886 58.100 0.000 0.000 1.149 178 Y CB -0.359 38.101 38.460 -0.000 0.000 0.976 178 Y HN 0.137 nan 8.280 nan 0.000 0.505 179 E N -0.280 120.017 120.200 0.162 0.000 2.051 179 E HA -0.241 4.109 4.350 0.000 0.000 0.192 179 E C 1.736 178.366 176.600 0.050 0.000 0.991 179 E CA 1.446 57.898 56.400 0.087 0.000 0.799 179 E CB -0.267 29.472 29.700 0.064 0.000 0.748 179 E HN 0.414 nan 8.360 nan 0.000 0.449 180 D N 0.449 120.871 120.400 0.036 0.000 2.172 180 D HA -0.174 4.466 4.640 0.000 0.000 0.196 180 D C 1.822 178.123 176.300 0.001 0.000 0.999 180 D CA 1.152 55.159 54.000 0.012 0.000 0.856 180 D CB 0.010 40.810 40.800 0.000 0.000 0.934 180 D HN 0.181 nan 8.370 nan 0.000 0.453 181 Q N -0.724 119.073 119.800 -0.005 0.000 2.302 181 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 181 Q C 2.039 178.043 176.000 0.007 0.000 0.936 181 Q CA 0.407 56.199 55.803 -0.017 0.000 0.886 181 Q CB 0.191 28.893 28.738 -0.060 0.000 0.986 181 Q HN 0.438 nan 8.270 nan 0.000 0.487 182 Q N 0.492 120.310 119.800 0.030 0.000 2.083 182 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 182 Q C 1.802 177.815 176.000 0.022 0.000 0.969 182 Q CA 0.910 56.734 55.803 0.035 0.000 0.838 182 Q CB 0.092 28.861 28.738 0.051 0.000 0.900 182 Q HN 0.201 nan 8.270 nan 0.000 0.436 183 K N 0.974 121.386 120.400 0.019 0.000 2.026 183 K HA -0.222 4.098 4.320 0.000 0.000 0.208 183 K C 2.220 178.825 176.600 0.008 0.000 1.048 183 K CA 1.452 57.747 56.287 0.013 0.000 0.929 183 K CB -0.180 32.327 32.500 0.012 0.000 0.713 183 K HN 0.221 nan 8.250 nan 0.000 0.439 184 Q N 1.388 121.191 119.800 0.005 0.000 2.030 184 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 184 Q C 2.187 178.188 176.000 0.002 0.000 0.986 184 Q CA 1.379 57.183 55.803 0.001 0.000 0.843 184 Q CB -0.125 28.610 28.738 -0.005 0.000 0.904 184 Q HN 0.363 nan 8.270 nan 0.000 0.420 185 L N 0.649 121.874 121.223 0.003 0.000 2.027 185 L HA -0.164 4.176 4.340 0.000 0.000 0.206 185 L C 2.570 179.445 176.870 0.007 0.000 1.074 185 L CA 1.747 56.589 54.840 0.005 0.000 0.745 185 L CB -0.410 41.653 42.059 0.007 0.000 0.898 185 L HN 0.455 nan 8.230 nan 0.000 0.433 186 E N -0.536 119.670 120.200 0.010 0.000 2.273 186 E HA -0.336 4.015 4.350 0.000 0.000 0.198 186 E C 1.952 178.556 176.600 0.007 0.000 1.002 186 E CA 1.347 57.752 56.400 0.010 0.000 0.828 186 E CB 0.146 29.852 29.700 0.011 0.000 0.747 186 E HN 0.473 nan 8.360 nan 0.000 0.491 187 Q N 0.192 119.995 119.800 0.006 0.000 1.969 187 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 187 Q C 2.164 178.167 176.000 0.005 0.000 0.978 187 Q CA 2.040 57.846 55.803 0.005 0.000 0.830 187 Q CB -0.351 28.389 28.738 0.004 0.000 0.896 187 Q HN 0.207 nan 8.270 nan 0.000 0.431 188 V N 1.072 120.988 119.914 0.004 0.000 2.660 188 V HA -0.201 3.919 4.120 0.000 0.000 0.257 188 V C 1.168 177.266 176.094 0.006 0.000 1.088 188 V CA 1.192 63.495 62.300 0.005 0.000 1.106 188 V CB -0.794 31.032 31.823 0.004 0.000 0.686 188 V HN 0.327 nan 8.190 nan 0.000 0.481 189 I N 0.925 121.499 120.570 0.006 0.000 2.213 189 I HA 0.398 4.568 4.170 0.000 0.000 0.295 189 I C 0.678 176.799 176.117 0.006 0.000 1.172 189 I CA 0.614 61.918 61.300 0.007 0.000 1.443 189 I CB -0.132 37.873 38.000 0.008 0.000 1.491 189 I HN 0.210 nan 8.210 nan 0.000 0.652 190 A N 4.264 127.088 122.820 0.006 0.000 2.353 190 A HA 0.042 4.363 4.320 0.000 0.000 0.211 190 A C 0.705 178.292 177.584 0.005 0.000 2.295 190 A CA -0.562 51.479 52.037 0.005 0.000 1.379 190 A CB -0.022 18.981 19.000 0.005 0.000 0.809 190 A HN 0.404 nan 8.150 nan 0.000 0.491 191 K N 0.832 121.236 120.400 0.006 0.000 2.244 191 K HA 0.318 4.639 4.320 0.000 0.000 0.242 191 K C -0.620 175.983 176.600 0.006 0.000 1.082 191 K CA 0.623 56.914 56.287 0.006 0.000 0.841 191 K CB 0.220 32.724 32.500 0.007 0.000 1.129 191 K HN 0.101 nan 8.250 nan 0.000 0.516 192 D N -1.957 118.446 120.400 0.005 0.000 2.689 192 D HA 0.498 5.138 4.640 0.000 0.000 0.255 192 D C 0.274 176.577 176.300 0.006 0.000 1.113 192 D CA -0.599 53.404 54.000 0.005 0.000 1.115 192 D CB 0.942 41.745 40.800 0.004 0.000 1.334 192 D HN 0.441 nan 8.370 nan 0.000 0.621 193 L N -0.512 120.714 121.223 0.005 0.000 3.679 193 L HA 0.370 4.710 4.340 0.000 0.000 0.342 193 L C -0.224 176.649 176.870 0.003 0.000 1.170 193 L CA -0.230 54.613 54.840 0.005 0.000 1.221 193 L CB 0.706 42.769 42.059 0.007 0.000 1.654 193 L HN 0.332 nan 8.230 nan 0.000 0.628 194 L N 0.620 121.845 121.223 0.003 0.000 3.146 194 L HA -0.096 4.244 4.340 0.000 0.000 0.581 194 L C -2.137 174.734 176.870 0.002 0.000 1.325 194 L CA -0.707 54.135 54.840 0.002 0.000 1.015 194 L CB -1.915 40.145 42.059 0.001 0.000 1.847 194 L HN 0.218 nan 8.230 nan 0.000 0.806 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.102 63.100 0.003 0.000 0.800 195 P CB 0.000 31.702 31.700 0.003 0.000 0.726