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 1fzg_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIAKD 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 0.244 126 V C 0.000 176.099 176.094 0.009 0.000 1.182 126 V CA 0.000 62.304 62.300 0.007 0.000 1.235 126 V CB 0.000 31.826 31.823 0.004 0.000 1.184 127 I N -0.102 120.474 120.570 0.010 0.000 3.387 127 I HA 0.061 4.231 4.170 0.000 0.000 0.298 127 I C 1.816 177.946 176.117 0.022 0.000 1.311 127 I CA 1.063 62.371 61.300 0.013 0.000 1.318 127 I CB -0.600 37.408 38.000 0.014 0.000 1.023 127 I HN 0.223 nan 8.210 nan 0.000 0.540 128 E N 1.914 122.130 120.200 0.027 0.000 2.312 128 E HA -0.244 4.106 4.350 0.000 0.000 0.209 128 E C 0.777 177.417 176.600 0.066 0.000 1.047 128 E CA 1.491 57.922 56.400 0.050 0.000 0.840 128 E CB -0.211 29.522 29.700 0.054 0.000 0.738 128 E HN 0.560 nan 8.360 nan 0.000 0.478 129 K N 0.035 120.449 120.400 0.024 0.000 3.000 129 K HA 0.137 4.457 4.320 0.000 0.000 0.239 129 K C 0.574 177.186 176.600 0.019 0.000 1.269 129 K CA -0.099 56.191 56.287 0.004 0.000 1.220 129 K CB 0.395 32.855 32.500 -0.067 0.000 1.645 129 K HN -0.097 nan 8.250 nan 0.000 0.423 130 V N -1.439 118.503 119.914 0.048 0.000 3.671 130 V HA -0.053 4.067 4.120 0.000 0.000 0.202 130 V C 1.867 177.996 176.094 0.058 0.000 1.188 130 V CA -0.266 62.056 62.300 0.037 0.000 1.325 130 V CB -0.598 31.240 31.823 0.026 0.000 1.470 130 V HN 0.297 nan 8.190 nan 0.000 0.520 131 Q N 1.794 121.627 119.800 0.056 0.000 2.308 131 Q HA -0.302 4.038 4.340 0.000 0.000 0.209 131 Q C 1.818 177.870 176.000 0.087 0.000 0.985 131 Q CA 2.603 58.437 55.803 0.052 0.000 0.881 131 Q CB -1.342 27.417 28.738 0.035 0.000 0.917 131 Q HN 0.938 nan 8.270 nan 0.000 0.443 132 H N -0.655 118.416 119.070 0.001 0.000 2.372 132 H HA 0.090 4.646 4.556 0.000 0.000 0.301 132 H C 1.687 177.016 175.328 0.002 0.000 1.065 132 H CA 1.013 57.062 56.048 0.002 0.000 1.364 132 H CB 0.233 29.996 29.762 0.001 0.000 1.406 132 H HN 0.214 nan 8.280 nan 0.000 0.521 133 I N 0.971 121.650 120.570 0.182 0.000 2.270 133 I HA -0.209 3.961 4.170 0.000 0.000 0.239 133 I C 1.823 177.984 176.117 0.073 0.000 1.080 133 I CA 0.891 62.252 61.300 0.103 0.000 1.383 133 I CB -0.200 37.821 38.000 0.036 0.000 1.097 133 I HN 0.404 nan 8.210 nan 0.000 0.420 134 Q N 1.193 121.027 119.800 0.057 0.000 2.442 134 Q HA -0.115 4.225 4.340 0.000 0.000 0.185 134 Q C 0.482 176.502 176.000 0.034 0.000 0.869 134 Q CA 1.158 56.983 55.803 0.037 0.000 1.064 134 Q CB -0.283 28.472 28.738 0.028 0.000 1.087 134 Q HN 0.529 nan 8.270 nan 0.000 0.532 135 L N -2.540 118.708 121.223 0.042 0.000 2.726 135 L HA 0.011 4.351 4.340 0.000 0.000 0.287 135 L C 1.486 178.375 176.870 0.032 0.000 1.047 135 L CA -0.284 54.572 54.840 0.028 0.000 1.304 135 L CB -0.847 41.219 42.059 0.012 0.000 2.440 135 L HN 0.221 nan 8.230 nan 0.000 0.569 136 L N 2.312 123.570 121.223 0.059 0.000 2.127 136 L HA -0.204 4.136 4.340 0.000 0.000 0.211 136 L C 2.621 179.517 176.870 0.043 0.000 1.089 136 L CA 2.434 57.311 54.840 0.063 0.000 0.757 136 L CB -0.544 41.580 42.059 0.109 0.000 0.899 136 L HN 0.607 nan 8.230 nan 0.000 0.434 137 Q N -0.430 119.393 119.800 0.038 0.000 2.123 137 Q HA -0.258 4.082 4.340 0.000 0.000 0.199 137 Q C 2.088 178.102 176.000 0.023 0.000 0.966 137 Q CA 1.430 57.250 55.803 0.027 0.000 0.845 137 Q CB -0.461 28.291 28.738 0.023 0.000 0.907 137 Q HN 0.427 nan 8.270 nan 0.000 0.439 138 K N 0.789 121.203 120.400 0.022 0.000 2.063 138 K HA -0.171 4.149 4.320 0.000 0.000 0.208 138 K C 1.662 178.272 176.600 0.017 0.000 1.048 138 K CA 1.675 57.972 56.287 0.017 0.000 0.928 138 K CB -0.017 32.491 32.500 0.013 0.000 0.713 138 K HN 0.207 nan 8.250 nan 0.000 0.442 139 N N 0.795 119.506 118.700 0.018 0.000 2.188 139 N HA -0.131 4.609 4.740 0.000 0.000 0.184 139 N C 1.892 177.415 175.510 0.022 0.000 1.018 139 N CA 1.549 54.609 53.050 0.018 0.000 0.858 139 N CB -0.338 38.159 38.487 0.016 0.000 0.989 139 N HN 0.301 nan 8.380 nan 0.000 0.426 140 V N 0.303 120.232 119.914 0.025 0.000 2.515 140 V HA -0.111 4.009 4.120 0.000 0.000 0.250 140 V C 2.409 178.522 176.094 0.031 0.000 1.058 140 V CA 1.543 63.859 62.300 0.027 0.000 1.064 140 V CB -0.700 31.138 31.823 0.024 0.000 0.675 140 V HN 0.174 nan 8.190 nan 0.000 0.461 141 R N 1.524 122.040 120.500 0.027 0.000 2.091 141 R HA -0.125 4.215 4.340 0.000 0.000 0.238 141 R C 2.181 178.500 176.300 0.031 0.000 1.136 141 R CA 2.091 58.209 56.100 0.029 0.000 0.959 141 R CB -0.685 29.629 30.300 0.023 0.000 0.856 141 R HN 0.555 nan 8.270 nan 0.000 0.437 142 A N 0.435 123.270 122.820 0.025 0.000 1.970 142 A HA -0.149 4.171 4.320 0.000 0.000 0.216 142 A C 2.084 179.685 177.584 0.027 0.000 1.170 142 A CA 1.161 53.211 52.037 0.021 0.000 0.645 142 A CB -0.429 18.580 19.000 0.015 0.000 0.816 142 A HN 0.601 nan 8.150 nan 0.000 0.447 143 Q N -0.378 119.441 119.800 0.033 0.000 2.119 143 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 143 Q C 1.894 177.932 176.000 0.063 0.000 0.972 143 Q CA 1.189 57.017 55.803 0.040 0.000 0.847 143 Q CB -0.226 28.534 28.738 0.036 0.000 0.903 143 Q HN 0.654 nan 8.270 nan 0.000 0.433 144 L N -0.319 120.948 121.223 0.074 0.000 2.042 144 L HA -0.205 4.135 4.340 0.000 0.000 0.210 144 L C 2.301 179.235 176.870 0.107 0.000 1.076 144 L CA 0.979 55.893 54.840 0.123 0.000 0.749 144 L CB -0.241 41.884 42.059 0.109 0.000 0.893 144 L HN 0.170 nan 8.230 nan 0.000 0.432 145 V N -0.694 119.251 119.914 0.052 0.000 2.453 145 V HA -0.246 3.874 4.120 0.000 0.000 0.247 145 V C 1.961 178.053 176.094 -0.004 0.000 1.048 145 V CA 1.600 63.906 62.300 0.011 0.000 1.049 145 V CB -0.538 31.287 31.823 0.004 0.000 0.672 145 V HN 0.433 nan 8.190 nan 0.000 0.457 146 D N -0.439 119.971 120.400 0.016 0.000 2.178 146 D HA -0.122 4.518 4.640 0.000 0.000 0.202 146 D C 2.167 178.470 176.300 0.005 0.000 0.974 146 D CA 1.087 55.091 54.000 0.007 0.000 0.841 146 D CB -0.124 40.684 40.800 0.015 0.000 0.953 146 D HN 0.250 nan 8.370 nan 0.000 0.478 147 M N 0.426 120.053 119.600 0.046 0.000 2.123 147 M HA -0.072 4.408 4.480 0.000 0.000 0.263 147 M C 2.103 178.367 176.300 -0.061 0.000 1.069 147 M CA 0.978 56.330 55.300 0.087 0.000 1.133 147 M CB -0.789 31.958 32.600 0.245 0.000 1.356 147 M HN -0.045 nan 8.290 nan 0.000 0.415 148 K N 0.263 120.488 120.400 -0.292 0.000 2.044 148 K HA -0.190 4.130 4.320 0.000 0.000 0.210 148 K C 2.088 178.484 176.600 -0.341 0.000 1.049 148 K CA 1.544 57.378 56.287 -0.756 0.000 0.927 148 K CB -0.029 32.080 32.500 -0.651 0.000 0.713 148 K HN 0.240 nan 8.250 nan 0.000 0.443 149 R N 0.373 120.764 120.500 -0.181 0.000 2.091 149 R HA -0.156 4.184 4.340 0.000 0.000 0.238 149 R C 2.503 178.753 176.300 -0.084 0.000 1.136 149 R CA 1.479 57.512 56.100 -0.111 0.000 0.959 149 R CB -0.415 29.846 30.300 -0.065 0.000 0.856 149 R HN 0.250 nan 8.270 nan 0.000 0.437 150 L N 1.150 122.335 121.223 -0.064 0.000 2.141 150 L HA -0.129 4.211 4.340 0.000 0.000 0.209 150 L C 2.193 179.044 176.870 -0.032 0.000 1.094 150 L CA 1.683 56.505 54.840 -0.030 0.000 0.763 150 L CB -0.198 41.858 42.059 -0.004 0.000 0.908 150 L HN 0.098 nan 8.230 nan 0.000 0.437 151 E N -0.815 119.350 120.200 -0.058 0.000 2.031 151 E HA -0.206 4.144 4.350 0.000 0.000 0.193 151 E C 2.080 178.652 176.600 -0.047 0.000 0.994 151 E CA 1.936 58.314 56.400 -0.036 0.000 0.800 151 E CB -0.119 29.550 29.700 -0.053 0.000 0.752 151 E HN 0.377 nan 8.360 nan 0.000 0.447 152 V N 1.073 120.935 119.914 -0.088 0.000 2.287 152 V HA -0.276 3.844 4.120 0.000 0.000 0.248 152 V C 2.038 178.109 176.094 -0.039 0.000 1.053 152 V CA 2.250 64.511 62.300 -0.065 0.000 1.027 152 V CB -0.644 31.128 31.823 -0.085 0.000 0.646 152 V HN 0.376 nan 8.190 nan 0.000 0.447 153 D N -0.279 120.099 120.400 -0.037 0.000 2.149 153 D HA -0.163 4.477 4.640 0.000 0.000 0.198 153 D C 1.925 178.217 176.300 -0.014 0.000 0.990 153 D CA 1.326 55.312 54.000 -0.023 0.000 0.839 153 D CB -0.131 40.656 40.800 -0.021 0.000 0.948 153 D HN 0.465 nan 8.370 nan 0.000 0.460 154 I N -0.112 120.451 120.570 -0.011 0.000 2.286 154 I HA -0.174 3.996 4.170 0.000 0.000 0.245 154 I C 1.975 178.091 176.117 -0.002 0.000 1.104 154 I CA 0.922 62.220 61.300 -0.003 0.000 1.397 154 I CB -0.187 37.816 38.000 0.005 0.000 1.072 154 I HN 0.011 nan 8.210 nan 0.000 0.417 155 D N 1.334 121.732 120.400 -0.004 0.000 2.116 155 D HA -0.202 4.438 4.640 0.000 0.000 0.193 155 D C 2.137 178.435 176.300 -0.004 0.000 0.998 155 D CA 1.658 55.656 54.000 -0.002 0.000 0.836 155 D CB -0.065 40.731 40.800 -0.006 0.000 0.951 155 D HN 0.274 nan 8.370 nan 0.000 0.449 156 I N 0.195 120.760 120.570 -0.008 0.000 2.179 156 I HA -0.233 3.937 4.170 0.000 0.000 0.242 156 I C 2.251 178.365 176.117 -0.005 0.000 1.088 156 I CA 1.046 62.342 61.300 -0.008 0.000 1.357 156 I CB -0.233 37.760 38.000 -0.011 0.000 1.051 156 I HN 0.016 nan 8.210 nan 0.000 0.409 157 K N 0.661 121.058 120.400 -0.005 0.000 2.217 157 K HA 0.012 4.332 4.320 0.000 0.000 0.202 157 K C 1.972 178.572 176.600 -0.001 0.000 1.051 157 K CA 1.112 57.398 56.287 -0.003 0.000 0.952 157 K CB -0.050 32.448 32.500 -0.003 0.000 0.736 157 K HN 0.417 nan 8.250 nan 0.000 0.453 158 I N 0.702 121.272 120.570 0.000 0.000 2.439 158 I HA -0.166 4.004 4.170 0.000 0.000 0.251 158 I C 2.625 178.743 176.117 0.001 0.000 1.139 158 I CA 0.792 62.093 61.300 0.002 0.000 1.438 158 I CB -0.212 37.790 38.000 0.004 0.000 1.085 158 I HN 0.133 nan 8.210 nan 0.000 0.427 159 R N 1.183 121.683 120.500 0.000 0.000 2.189 159 R HA -0.084 4.256 4.340 0.000 0.000 0.218 159 R C 2.004 178.304 176.300 -0.000 0.000 1.074 159 R CA 1.309 57.409 56.100 0.000 0.000 0.991 159 R CB 0.043 30.343 30.300 -0.000 0.000 0.883 159 R HN 0.347 nan 8.270 nan 0.000 0.457 160 S N -1.563 114.137 115.700 -0.001 0.000 2.710 160 S HA 0.022 4.492 4.470 0.000 0.000 0.224 160 S C 1.301 175.901 174.600 -0.001 0.000 0.948 160 S CA -0.339 57.860 58.200 -0.001 0.000 0.949 160 S CB -0.077 63.122 63.200 -0.002 0.000 0.778 160 S HN 0.338 nan 8.310 nan 0.000 0.498 161 C N 0.652 119.952 119.300 0.000 0.000 2.674 161 C HA 0.373 4.833 4.460 0.000 0.000 0.276 161 C C 2.650 177.641 174.990 0.001 0.000 1.300 161 C CA -0.189 58.830 59.018 0.000 0.000 1.732 161 C CB -1.019 26.721 27.740 0.001 0.000 2.076 161 C HN 0.746 nan 8.230 nan 0.000 0.548 162 R N 1.225 121.725 120.500 0.001 0.000 2.117 162 R HA -0.129 4.211 4.340 0.000 0.000 0.243 162 R C 1.849 178.150 176.300 0.000 0.000 1.143 162 R CA 1.836 57.937 56.100 0.001 0.000 0.968 162 R CB -0.452 29.848 30.300 0.001 0.000 0.863 162 R HN 0.547 nan 8.270 nan 0.000 0.444 163 G N -1.958 106.842 108.800 0.000 0.000 3.181 163 G HA2 -0.004 3.956 3.960 0.000 0.000 0.219 163 G HA3 -0.004 3.956 3.960 0.000 0.000 0.219 163 G C 0.693 175.593 174.900 0.000 0.000 1.182 163 G CA 0.188 45.288 45.100 -0.000 0.000 0.791 163 G HN 0.292 nan 8.290 nan 0.000 0.537 164 S N -1.791 113.910 115.700 0.000 0.000 3.084 164 S HA 0.138 4.608 4.470 0.000 0.000 0.262 164 S C 0.774 175.375 174.600 0.001 0.000 1.081 164 S CA -0.079 58.121 58.200 0.000 0.000 0.855 164 S CB 0.241 63.441 63.200 0.000 0.000 0.857 164 S HN 0.301 nan 8.310 nan 0.000 0.449 165 C N 2.740 122.040 119.300 0.001 0.000 2.382 165 C HA 0.504 4.964 4.460 0.000 0.000 0.363 165 C C 2.296 177.286 174.990 0.001 0.000 1.213 165 C CA -0.053 58.966 59.018 0.001 0.000 2.363 165 C CB 1.138 28.879 27.740 0.001 0.000 2.397 165 C HN 0.716 nan 8.230 nan 0.000 0.573 166 S N 0.908 116.609 115.700 0.001 0.000 2.400 166 S HA -0.154 4.316 4.470 0.000 0.000 0.232 166 S C 0.505 175.106 174.600 0.001 0.000 1.025 166 S CA 1.141 59.341 58.200 0.001 0.000 0.993 166 S CB -0.203 62.997 63.200 0.001 0.000 0.808 166 S HN 0.921 nan 8.310 nan 0.000 0.478 167 R N -0.516 119.985 120.500 0.002 0.000 2.712 167 R HA 0.706 5.046 4.340 0.000 0.000 0.272 167 R C -1.974 174.328 176.300 0.002 0.000 1.032 167 R CA -0.507 55.594 56.100 0.002 0.000 0.874 167 R CB 0.678 30.979 30.300 0.002 0.000 1.256 167 R HN 0.164 nan 8.270 nan 0.000 0.468 168 A N 1.860 124.682 122.820 0.002 0.000 2.350 168 A HA 0.605 4.925 4.320 0.000 0.000 0.324 168 A C -1.111 176.475 177.584 0.003 0.000 1.118 168 A CA -0.861 51.178 52.037 0.003 0.000 0.783 168 A CB 1.436 20.438 19.000 0.002 0.000 1.236 168 A HN 0.723 nan 8.150 nan 0.000 0.457 169 L N 2.394 123.620 121.223 0.004 0.000 2.462 169 L HA 0.492 4.832 4.340 0.000 0.000 0.272 169 L C 0.690 177.563 176.870 0.005 0.000 1.166 169 L CA 0.397 55.240 54.840 0.005 0.000 0.880 169 L CB 0.597 42.660 42.059 0.006 0.000 1.142 169 L HN 0.817 nan 8.230 nan 0.000 0.473 170 A N 7.235 130.059 122.820 0.005 0.000 2.409 170 A HA 0.676 4.996 4.320 0.000 0.000 0.262 170 A C -0.127 177.462 177.584 0.008 0.000 1.113 170 A CA -0.257 51.783 52.037 0.006 0.000 0.790 170 A CB 0.074 19.077 19.000 0.005 0.000 1.046 170 A HN 0.885 nan 8.150 nan 0.000 0.496 171 R N 1.158 121.663 120.500 0.009 0.000 2.728 171 R HA 0.536 4.876 4.340 0.000 0.000 0.259 171 R C -1.865 174.442 176.300 0.012 0.000 1.057 171 R CA -0.756 55.351 56.100 0.012 0.000 0.908 171 R CB 0.870 31.178 30.300 0.013 0.000 1.259 171 R HN 0.470 nan 8.270 nan 0.000 0.472 172 E N 1.711 121.920 120.200 0.016 0.000 2.199 172 E HA 0.385 4.735 4.350 0.000 0.000 0.269 172 E C -1.043 175.574 176.600 0.027 0.000 0.899 172 E CA -0.892 55.519 56.400 0.018 0.000 0.772 172 E CB 2.280 31.991 29.700 0.017 0.000 1.155 172 E HN 0.475 nan 8.360 nan 0.000 0.408 173 V N 3.297 123.228 119.914 0.029 0.000 2.530 173 V HA 0.207 4.327 4.120 0.000 0.000 0.282 173 V C -0.003 176.130 176.094 0.063 0.000 1.048 173 V CA -0.455 61.873 62.300 0.047 0.000 0.997 173 V CB 1.201 33.039 31.823 0.024 0.000 0.987 173 V HN 0.678 nan 8.190 nan 0.000 0.477 174 D N 4.202 124.662 120.400 0.100 0.000 2.473 174 D HA 0.305 4.945 4.640 0.000 0.000 0.226 174 D C 0.783 177.197 176.300 0.191 0.000 1.089 174 D CA -0.471 53.589 54.000 0.100 0.000 0.883 174 D CB 0.863 41.702 40.800 0.064 0.000 1.029 174 D HN 0.486 nan 8.370 nan 0.000 0.517 175 L N 1.197 122.517 121.223 0.162 0.000 2.529 175 L HA 0.344 4.684 4.340 0.000 0.000 0.223 175 L C 1.779 178.758 176.870 0.182 0.000 1.113 175 L CA -0.067 54.903 54.840 0.217 0.000 0.861 175 L CB -0.212 41.886 42.059 0.065 0.000 1.012 175 L HN 0.110 nan 8.230 nan 0.000 0.461 176 K N 1.768 122.232 120.400 0.107 0.000 2.026 176 K HA -0.245 4.075 4.320 0.000 0.000 0.208 176 K C 1.696 178.336 176.600 0.067 0.000 1.048 176 K CA 2.104 58.434 56.287 0.072 0.000 0.929 176 K CB -0.512 32.013 32.500 0.042 0.000 0.713 176 K HN 0.390 nan 8.250 nan 0.000 0.439 177 D N -1.244 119.185 120.400 0.048 0.000 2.265 177 D HA -0.186 4.454 4.640 0.000 0.000 0.208 177 D C 1.265 177.517 176.300 -0.080 0.000 0.977 177 D CA 1.163 55.145 54.000 -0.030 0.000 0.871 177 D CB -0.034 40.722 40.800 -0.074 0.000 0.925 177 D HN 0.376 nan 8.370 nan 0.000 0.485 178 Y N 0.363 120.664 120.300 0.001 0.000 2.397 178 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 178 Y C 2.132 178.033 175.900 0.002 0.000 1.115 178 Y CA 0.887 58.988 58.100 0.002 0.000 1.208 178 Y CB 0.210 38.671 38.460 0.001 0.000 1.046 178 Y HN 0.089 nan 8.280 nan 0.000 0.552 179 E N -0.388 119.908 120.200 0.161 0.000 2.086 179 E HA -0.124 4.226 4.350 0.000 0.000 0.190 179 E C 1.203 177.836 176.600 0.055 0.000 0.975 179 E CA 1.144 57.601 56.400 0.094 0.000 0.813 179 E CB -0.102 29.638 29.700 0.067 0.000 0.768 179 E HN 0.327 nan 8.360 nan 0.000 0.457 180 D N 1.579 122.002 120.400 0.038 0.000 2.087 180 D HA -0.181 4.459 4.640 0.000 0.000 0.192 180 D C 2.013 178.318 176.300 0.009 0.000 0.993 180 D CA 1.184 55.193 54.000 0.016 0.000 0.828 180 D CB -0.335 40.467 40.800 0.003 0.000 0.968 180 D HN 0.139 nan 8.370 nan 0.000 0.448 181 Q N -0.037 119.760 119.800 -0.006 0.000 2.112 181 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 181 Q C 2.291 178.299 176.000 0.012 0.000 0.987 181 Q CA 1.558 57.351 55.803 -0.017 0.000 0.858 181 Q CB -0.108 28.592 28.738 -0.064 0.000 0.905 181 Q HN 0.545 nan 8.270 nan 0.000 0.420 182 Q N 0.456 120.281 119.800 0.041 0.000 2.083 182 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 182 Q C 1.711 177.728 176.000 0.028 0.000 0.969 182 Q CA 1.169 56.998 55.803 0.044 0.000 0.838 182 Q CB -0.266 28.509 28.738 0.061 0.000 0.900 182 Q HN 0.217 nan 8.270 nan 0.000 0.436 183 K N 1.941 122.356 120.400 0.025 0.000 2.009 183 K HA -0.215 4.105 4.320 0.000 0.000 0.210 183 K C 1.982 178.589 176.600 0.012 0.000 1.049 183 K CA 1.599 57.896 56.287 0.018 0.000 0.929 183 K CB -0.384 32.125 32.500 0.016 0.000 0.714 183 K HN 0.192 nan 8.250 nan 0.000 0.440 184 Q N 0.248 120.054 119.800 0.009 0.000 2.585 184 Q HA -0.132 4.208 4.340 0.000 0.000 0.219 184 Q C 1.300 177.303 176.000 0.005 0.000 0.984 184 Q CA 0.714 56.519 55.803 0.004 0.000 0.915 184 Q CB 0.060 28.797 28.738 -0.002 0.000 0.967 184 Q HN 0.286 nan 8.270 nan 0.000 0.530 185 L N -1.044 120.184 121.223 0.010 0.000 2.609 185 L HA 0.115 4.455 4.340 0.000 0.000 0.230 185 L C 1.633 178.510 176.870 0.012 0.000 1.064 185 L CA 0.507 55.354 54.840 0.011 0.000 0.873 185 L CB 0.290 42.359 42.059 0.015 0.000 1.139 185 L HN 0.046 nan 8.230 nan 0.000 0.490 186 E N -0.481 119.727 120.200 0.012 0.000 2.028 186 E HA -0.239 4.111 4.350 0.000 0.000 0.191 186 E C 1.748 178.353 176.600 0.009 0.000 0.988 186 E CA 1.076 57.483 56.400 0.011 0.000 0.799 186 E CB -0.108 29.598 29.700 0.011 0.000 0.755 186 E HN 0.535 nan 8.360 nan 0.000 0.447 187 Q N 0.576 120.380 119.800 0.007 0.000 2.045 187 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 187 Q C 2.324 178.327 176.000 0.005 0.000 1.026 187 Q CA 2.088 57.895 55.803 0.005 0.000 0.885 187 Q CB -0.460 28.280 28.738 0.004 0.000 0.984 187 Q HN 0.146 nan 8.270 nan 0.000 0.414 188 V N 0.666 120.583 119.914 0.006 0.000 2.909 188 V HA -0.206 3.914 4.120 0.000 0.000 0.265 188 V C 1.013 177.111 176.094 0.007 0.000 1.128 188 V CA 1.230 63.533 62.300 0.006 0.000 1.149 188 V CB -0.530 31.296 31.823 0.006 0.000 0.725 188 V HN 0.214 nan 8.190 nan 0.000 0.511 189 I N -1.214 119.361 120.570 0.008 0.000 2.447 189 I HA 0.663 4.833 4.170 0.000 0.000 0.287 189 I C 0.117 176.238 176.117 0.007 0.000 1.023 189 I CA 0.170 61.474 61.300 0.008 0.000 1.083 189 I CB 1.692 39.697 38.000 0.010 0.000 1.245 189 I HN -0.097 nan 8.210 nan 0.000 0.434 190 A N 4.343 127.167 122.820 0.006 0.000 2.405 190 A HA -0.003 4.317 4.320 0.000 0.000 0.220 190 A C 1.057 178.644 177.584 0.005 0.000 2.887 190 A CA -0.396 51.644 52.037 0.005 0.000 1.579 190 A CB -0.360 18.643 19.000 0.005 0.000 0.170 190 A HN 0.512 nan 8.150 nan 0.000 0.557 191 K N 1.256 121.659 120.400 0.005 0.000 2.011 191 K HA 0.102 4.422 4.320 0.000 0.000 0.216 191 K C 0.386 176.989 176.600 0.005 0.000 1.026 191 K CA 0.742 57.032 56.287 0.005 0.000 0.987 191 K CB -0.972 31.531 32.500 0.005 0.000 0.907 191 K HN 0.450 nan 8.250 nan 0.000 0.448 192 D N 0.000 120.404 120.400 0.006 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.004 54.000 0.007 0.000 0.868 192 D CB 0.000 40.805 40.800 0.008 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683