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 2z4e_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 0.000 176.100 176.094 0.010 0.000 1.182 126 V CA 0.000 62.305 62.300 0.008 0.000 1.235 126 V CB 0.000 31.826 31.823 0.005 0.000 1.184 127 I N 0.905 121.481 120.570 0.010 0.000 3.444 127 I HA 0.307 4.477 4.170 0.000 0.000 0.287 127 I C 1.084 177.212 176.117 0.018 0.000 1.302 127 I CA 0.335 61.643 61.300 0.012 0.000 1.368 127 I CB -1.469 36.537 38.000 0.010 0.000 1.048 127 I HN 0.455 nan 8.210 nan 0.000 0.487 128 E N 1.685 121.897 120.200 0.021 0.000 2.778 128 E HA -0.023 4.327 4.350 0.000 0.000 0.318 128 E C 0.877 177.506 176.600 0.047 0.000 1.309 128 E CA 0.004 56.423 56.400 0.032 0.000 1.419 128 E CB 0.129 29.847 29.700 0.029 0.000 1.150 128 E HN 0.324 nan 8.360 nan 0.000 0.492 129 K N -0.216 120.211 120.400 0.044 0.000 2.757 129 K HA -0.021 4.299 4.320 0.000 0.000 0.201 129 K C 1.520 178.150 176.600 0.050 0.000 1.495 129 K CA 0.682 56.995 56.287 0.044 0.000 1.090 129 K CB -0.229 32.279 32.500 0.014 0.000 1.796 129 K HN 0.142 nan 8.250 nan 0.000 0.523 130 V N 2.010 121.944 119.914 0.033 0.000 2.469 130 V HA -0.213 3.907 4.120 0.000 0.000 0.251 130 V C 2.031 178.156 176.094 0.052 0.000 1.064 130 V CA 1.943 64.262 62.300 0.031 0.000 1.066 130 V CB -1.123 30.712 31.823 0.019 0.000 0.667 130 V HN 0.466 nan 8.190 nan 0.000 0.461 131 Q N 0.947 120.782 119.800 0.059 0.000 2.364 131 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 131 Q C 2.004 178.063 176.000 0.098 0.000 0.977 131 Q CA 2.397 58.234 55.803 0.057 0.000 0.885 131 Q CB -1.130 27.631 28.738 0.037 0.000 0.941 131 Q HN 0.913 nan 8.270 nan 0.000 0.464 132 H N -0.781 118.290 119.070 0.001 0.000 2.418 132 H HA 0.104 4.660 4.556 -0.000 0.000 0.300 132 H C 1.528 176.857 175.328 0.001 0.000 1.041 132 H CA 0.385 56.434 56.048 0.001 0.000 1.364 132 H CB 0.427 30.189 29.762 0.001 0.000 1.439 132 H HN 0.141 nan 8.280 nan 0.000 0.540 133 I N 1.796 122.429 120.570 0.106 0.000 2.202 133 I HA -0.297 3.873 4.170 0.000 0.000 0.242 133 I C 2.703 178.846 176.117 0.044 0.000 1.091 133 I CA 1.545 62.852 61.300 0.012 0.000 1.368 133 I CB -0.692 37.292 38.000 -0.026 0.000 1.058 133 I HN 0.518 nan 8.210 nan 0.000 0.410 134 Q N 0.021 119.850 119.800 0.048 0.000 2.224 134 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 134 Q C 2.118 178.145 176.000 0.044 0.000 0.970 134 Q CA 1.267 57.092 55.803 0.037 0.000 0.865 134 Q CB -0.463 28.293 28.738 0.029 0.000 0.922 134 Q HN 0.459 nan 8.270 nan 0.000 0.445 135 L N 0.342 121.604 121.223 0.067 0.000 2.209 135 L HA 0.049 4.389 4.340 0.000 0.000 0.207 135 L C 2.065 178.976 176.870 0.067 0.000 1.094 135 L CA 0.901 55.775 54.840 0.056 0.000 0.790 135 L CB -0.534 41.553 42.059 0.045 0.000 0.932 135 L HN 0.475 nan 8.230 nan 0.000 0.447 136 L N 0.310 121.597 121.223 0.106 0.000 2.017 136 L HA -0.266 4.074 4.340 0.000 0.000 0.208 136 L C 2.815 179.714 176.870 0.049 0.000 1.073 136 L CA 1.699 56.595 54.840 0.093 0.000 0.745 136 L CB -0.213 41.907 42.059 0.102 0.000 0.894 136 L HN 0.476 nan 8.230 nan 0.000 0.432 137 Q N -0.631 119.190 119.800 0.036 0.000 2.291 137 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 137 Q C 1.900 177.913 176.000 0.023 0.000 0.976 137 Q CA 1.543 57.359 55.803 0.022 0.000 0.875 137 Q CB -0.300 28.447 28.738 0.014 0.000 0.927 137 Q HN 0.254 nan 8.270 nan 0.000 0.450 138 K N 1.060 121.476 120.400 0.027 0.000 2.155 138 K HA -0.027 4.293 4.320 0.000 0.000 0.203 138 K C 1.624 178.238 176.600 0.024 0.000 1.052 138 K CA 1.204 57.505 56.287 0.023 0.000 0.948 138 K CB 0.147 32.661 32.500 0.023 0.000 0.728 138 K HN 0.245 nan 8.250 nan 0.000 0.448 139 N N -0.105 118.612 118.700 0.028 0.000 2.333 139 N HA -0.095 4.645 4.740 0.000 0.000 0.178 139 N C 1.750 177.276 175.510 0.027 0.000 1.018 139 N CA 1.412 54.478 53.050 0.027 0.000 0.882 139 N CB 0.031 38.536 38.487 0.031 0.000 0.984 139 N HN 0.194 nan 8.380 nan 0.000 0.434 140 V N 1.615 121.544 119.914 0.026 0.000 2.295 140 V HA -0.228 3.892 4.120 0.000 0.000 0.246 140 V C 2.469 178.580 176.094 0.028 0.000 1.049 140 V CA 1.705 64.019 62.300 0.024 0.000 1.024 140 V CB -0.892 30.941 31.823 0.016 0.000 0.648 140 V HN 0.271 nan 8.190 nan 0.000 0.447 141 R N 2.226 122.742 120.500 0.026 0.000 2.139 141 R HA -0.070 4.270 4.340 0.000 0.000 0.243 141 R C 2.190 178.511 176.300 0.035 0.000 1.145 141 R CA 1.901 58.019 56.100 0.030 0.000 0.976 141 R CB -1.103 29.212 30.300 0.024 0.000 0.866 141 R HN 0.536 nan 8.270 nan 0.000 0.449 142 A N 0.998 123.836 122.820 0.030 0.000 1.968 142 A HA -0.155 4.165 4.320 0.000 0.000 0.217 142 A C 2.192 179.797 177.584 0.035 0.000 1.169 142 A CA 1.206 53.260 52.037 0.028 0.000 0.638 142 A CB -0.391 18.622 19.000 0.022 0.000 0.812 142 A HN 0.539 nan 8.150 nan 0.000 0.446 143 Q N -0.564 119.260 119.800 0.039 0.000 2.123 143 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 143 Q C 1.964 178.009 176.000 0.075 0.000 0.966 143 Q CA 1.011 56.842 55.803 0.047 0.000 0.845 143 Q CB -0.172 28.590 28.738 0.041 0.000 0.907 143 Q HN 0.662 nan 8.270 nan 0.000 0.439 144 L N -0.324 120.947 121.223 0.081 0.000 2.017 144 L HA -0.200 4.140 4.340 0.000 0.000 0.208 144 L C 2.281 179.240 176.870 0.149 0.000 1.073 144 L CA 0.986 55.906 54.840 0.133 0.000 0.745 144 L CB -0.196 41.920 42.059 0.094 0.000 0.894 144 L HN 0.165 nan 8.230 nan 0.000 0.432 145 V N -0.569 119.394 119.914 0.082 0.000 2.427 145 V HA -0.282 3.838 4.120 0.000 0.000 0.248 145 V C 2.110 178.217 176.094 0.022 0.000 1.051 145 V CA 1.914 64.242 62.300 0.047 0.000 1.048 145 V CB -0.456 31.385 31.823 0.029 0.000 0.666 145 V HN 0.488 nan 8.190 nan 0.000 0.456 146 D N -0.469 119.949 120.400 0.031 0.000 2.144 146 D HA -0.162 4.478 4.640 0.000 0.000 0.199 146 D C 2.140 178.445 176.300 0.009 0.000 0.984 146 D CA 1.251 55.260 54.000 0.016 0.000 0.834 146 D CB -0.065 40.749 40.800 0.024 0.000 0.955 146 D HN 0.146 nan 8.370 nan 0.000 0.465 147 M N 0.172 119.804 119.600 0.053 0.000 2.132 147 M HA -0.083 4.397 4.480 0.000 0.000 0.263 147 M C 2.172 178.382 176.300 -0.149 0.000 1.065 147 M CA 1.078 56.421 55.300 0.071 0.000 1.122 147 M CB -0.752 32.029 32.600 0.302 0.000 1.365 147 M HN 0.050 nan 8.290 nan 0.000 0.411 148 K N -0.018 120.232 120.400 -0.249 0.000 2.032 148 K HA -0.162 4.158 4.320 0.000 0.000 0.209 148 K C 2.112 178.537 176.600 -0.292 0.000 1.048 148 K CA 1.362 57.333 56.287 -0.526 0.000 0.927 148 K CB 0.053 32.393 32.500 -0.267 0.000 0.712 148 K HN 0.237 nan 8.250 nan 0.000 0.441 149 R N 0.208 120.619 120.500 -0.148 0.000 2.081 149 R HA -0.153 4.187 4.340 0.000 0.000 0.235 149 R C 2.361 178.607 176.300 -0.090 0.000 1.131 149 R CA 1.279 57.321 56.100 -0.096 0.000 0.960 149 R CB -0.439 29.829 30.300 -0.053 0.000 0.856 149 R HN 0.190 nan 8.270 nan 0.000 0.436 150 L N 1.473 122.648 121.223 -0.080 0.000 2.093 150 L HA -0.131 4.209 4.340 0.000 0.000 0.208 150 L C 2.148 178.975 176.870 -0.072 0.000 1.085 150 L CA 1.850 56.657 54.840 -0.055 0.000 0.755 150 L CB -0.555 41.489 42.059 -0.025 0.000 0.904 150 L HN 0.035 nan 8.230 nan 0.000 0.435 151 E N -0.613 119.509 120.200 -0.130 0.000 2.049 151 E HA -0.203 4.147 4.350 0.000 0.000 0.198 151 E C 2.065 178.601 176.600 -0.107 0.000 1.007 151 E CA 2.238 58.555 56.400 -0.138 0.000 0.809 151 E CB -0.466 29.038 29.700 -0.327 0.000 0.749 151 E HN 0.318 nan 8.360 nan 0.000 0.450 152 V N 0.810 120.646 119.914 -0.130 0.000 2.427 152 V HA -0.220 3.900 4.120 0.000 0.000 0.248 152 V C 2.100 178.160 176.094 -0.057 0.000 1.051 152 V CA 2.118 64.365 62.300 -0.088 0.000 1.048 152 V CB -0.706 31.060 31.823 -0.094 0.000 0.666 152 V HN 0.393 nan 8.190 nan 0.000 0.456 153 D N 0.019 120.386 120.400 -0.054 0.000 2.144 153 D HA -0.150 4.490 4.640 0.000 0.000 0.199 153 D C 1.932 178.216 176.300 -0.027 0.000 0.984 153 D CA 1.384 55.363 54.000 -0.036 0.000 0.834 153 D CB -0.116 40.665 40.800 -0.031 0.000 0.955 153 D HN 0.450 nan 8.370 nan 0.000 0.465 154 I N -0.087 120.467 120.570 -0.028 0.000 2.439 154 I HA -0.120 4.050 4.170 0.000 0.000 0.251 154 I C 1.859 177.966 176.117 -0.016 0.000 1.139 154 I CA 0.999 62.288 61.300 -0.018 0.000 1.438 154 I CB -0.222 37.770 38.000 -0.012 0.000 1.085 154 I HN 0.047 nan 8.210 nan 0.000 0.427 155 D N 1.309 121.696 120.400 -0.022 0.000 2.178 155 D HA -0.166 4.474 4.640 0.000 0.000 0.201 155 D C 2.101 178.392 176.300 -0.015 0.000 0.980 155 D CA 1.293 55.282 54.000 -0.018 0.000 0.842 155 D CB 0.102 40.887 40.800 -0.024 0.000 0.948 155 D HN 0.300 nan 8.370 nan 0.000 0.472 156 I N -0.355 120.205 120.570 -0.018 0.000 2.703 156 I HA -0.077 4.093 4.170 0.000 0.000 0.259 156 I C 2.167 178.277 176.117 -0.011 0.000 1.151 156 I CA 0.308 61.599 61.300 -0.015 0.000 1.470 156 I CB 0.023 38.013 38.000 -0.018 0.000 1.112 156 I HN -0.072 nan 8.210 nan 0.000 0.437 157 K N 0.862 121.255 120.400 -0.012 0.000 2.103 157 K HA -0.008 4.312 4.320 0.000 0.000 0.204 157 K C 2.054 178.650 176.600 -0.006 0.000 1.052 157 K CA 1.257 57.539 56.287 -0.009 0.000 0.945 157 K CB -0.183 32.312 32.500 -0.009 0.000 0.722 157 K HN 0.325 nan 8.250 nan 0.000 0.443 158 I N 0.658 121.224 120.570 -0.006 0.000 2.179 158 I HA -0.270 3.900 4.170 0.000 0.000 0.242 158 I C 2.763 178.878 176.117 -0.004 0.000 1.088 158 I CA 1.097 62.395 61.300 -0.004 0.000 1.357 158 I CB -0.235 37.763 38.000 -0.003 0.000 1.051 158 I HN 0.157 nan 8.210 nan 0.000 0.409 159 R N 0.959 121.456 120.500 -0.005 0.000 2.127 159 R HA -0.184 4.156 4.340 0.000 0.000 0.238 159 R C 2.349 178.646 176.300 -0.004 0.000 1.134 159 R CA 1.786 57.884 56.100 -0.004 0.000 0.975 159 R CB -0.178 30.119 30.300 -0.005 0.000 0.865 159 R HN 0.453 nan 8.270 nan 0.000 0.447 160 S N -1.262 114.435 115.700 -0.004 0.000 2.595 160 S HA -0.089 4.381 4.470 0.000 0.000 0.235 160 S C 1.757 176.355 174.600 -0.003 0.000 0.974 160 S CA 0.784 58.982 58.200 -0.004 0.000 0.942 160 S CB -0.357 62.840 63.200 -0.005 0.000 0.766 160 S HN 0.427 nan 8.310 nan 0.000 0.536 161 C N 1.104 120.403 119.300 -0.003 0.000 2.533 161 C HA 0.305 4.765 4.460 0.000 0.000 0.272 161 C C 2.792 177.782 174.990 -0.001 0.000 1.371 161 C CA -0.290 58.727 59.018 -0.002 0.000 1.758 161 C CB -1.051 26.688 27.740 -0.001 0.000 1.972 161 C HN 0.636 nan 8.230 nan 0.000 0.522 162 R N 0.883 121.382 120.500 -0.001 0.000 2.113 162 R HA -0.141 4.199 4.340 0.000 0.000 0.244 162 R C 1.929 178.228 176.300 -0.001 0.000 1.142 162 R CA 1.778 57.877 56.100 -0.001 0.000 0.953 162 R CB -0.645 29.654 30.300 -0.001 0.000 0.860 162 R HN 0.567 nan 8.270 nan 0.000 0.438 163 G N -1.380 107.419 108.800 -0.001 0.000 3.424 163 G HA2 0.050 4.010 3.960 0.000 0.000 0.263 163 G HA3 0.050 4.010 3.960 0.000 0.000 0.263 163 G C 0.564 175.463 174.900 -0.001 0.000 1.310 163 G CA -0.028 45.072 45.100 -0.001 0.000 1.089 163 G HN 0.217 nan 8.290 nan 0.000 0.534 164 S N -1.751 113.949 115.700 -0.001 0.000 3.102 164 S HA 0.111 4.581 4.470 0.000 0.000 0.265 164 S C 0.587 175.187 174.600 -0.001 0.000 1.072 164 S CA 0.087 58.286 58.200 -0.001 0.000 0.946 164 S CB 0.280 63.479 63.200 -0.001 0.000 0.901 164 S HN 0.277 nan 8.310 nan 0.000 0.437 165 C N 3.102 122.401 119.300 -0.001 0.000 2.366 165 C HA 0.598 5.058 4.460 0.000 0.000 0.345 165 C C 2.090 177.080 174.990 -0.000 0.000 1.209 165 C CA -0.091 58.926 59.018 -0.000 0.000 2.050 165 C CB 1.032 28.771 27.740 -0.000 0.000 2.359 165 C HN 0.704 nan 8.230 nan 0.000 0.527 166 S N 0.726 116.426 115.700 0.000 0.000 2.493 166 S HA -0.135 4.335 4.470 0.000 0.000 0.243 166 S C 0.540 175.141 174.600 0.000 0.000 0.991 166 S CA 1.092 59.292 58.200 0.000 0.000 0.957 166 S CB -0.129 63.072 63.200 0.000 0.000 0.756 166 S HN 0.822 nan 8.310 nan 0.000 0.521 167 R N 0.167 120.667 120.500 0.000 0.000 2.739 167 R HA 0.726 5.066 4.340 0.000 0.000 0.271 167 R C -1.893 174.408 176.300 0.001 0.000 1.010 167 R CA 0.047 56.147 56.100 0.001 0.000 0.897 167 R CB 1.565 31.866 30.300 0.001 0.000 1.236 167 R HN 0.172 nan 8.270 nan 0.000 0.466 168 A N 3.086 125.907 122.820 0.001 0.000 2.374 168 A HA 0.576 4.896 4.320 0.000 0.000 0.305 168 A C -1.490 176.095 177.584 0.001 0.000 1.053 168 A CA -0.748 51.289 52.037 0.001 0.000 0.726 168 A CB 1.202 20.202 19.000 0.000 0.000 1.229 168 A HN 0.744 nan 8.150 nan 0.000 0.431 169 L N 2.964 124.188 121.223 0.002 0.000 2.433 169 L HA 0.570 4.910 4.340 0.000 0.000 0.275 169 L C 0.607 177.478 176.870 0.003 0.000 1.128 169 L CA 0.223 55.064 54.840 0.002 0.000 0.875 169 L CB 0.673 42.734 42.059 0.003 0.000 1.171 169 L HN 0.819 nan 8.230 nan 0.000 0.463 170 A N 7.206 130.027 122.820 0.003 0.000 2.404 170 A HA 0.594 4.914 4.320 0.000 0.000 0.273 170 A C 0.130 177.717 177.584 0.005 0.000 1.144 170 A CA -0.333 51.706 52.037 0.003 0.000 0.806 170 A CB 0.022 19.024 19.000 0.003 0.000 1.080 170 A HN 0.939 nan 8.150 nan 0.000 0.509 171 R N 0.848 121.351 120.500 0.005 0.000 2.962 171 R HA 0.915 5.255 4.340 0.000 0.000 0.256 171 R C -1.412 174.893 176.300 0.008 0.000 1.199 171 R CA -0.856 55.248 56.100 0.008 0.000 1.012 171 R CB 1.047 31.351 30.300 0.008 0.000 1.289 171 R HN 0.406 nan 8.270 nan 0.000 0.462 172 E N 0.185 120.392 120.200 0.012 0.000 2.347 172 E HA 0.308 4.658 4.350 0.000 0.000 0.285 172 E C -1.732 174.881 176.600 0.022 0.000 0.925 172 E CA -0.640 55.769 56.400 0.015 0.000 0.779 172 E CB 2.406 32.116 29.700 0.016 0.000 1.233 172 E HN 0.505 nan 8.360 nan 0.000 0.414 173 V N 2.878 122.803 119.914 0.018 0.000 2.644 173 V HA 0.413 4.533 4.120 0.000 0.000 0.295 173 V C -0.127 175.996 176.094 0.048 0.000 1.053 173 V CA -0.517 61.797 62.300 0.024 0.000 0.987 173 V CB 1.611 33.429 31.823 -0.008 0.000 1.006 173 V HN 0.663 nan 8.190 nan 0.000 0.472 174 D N 2.550 123.008 120.400 0.098 0.000 2.483 174 D HA 0.351 4.991 4.640 0.000 0.000 0.281 174 D C 0.881 177.295 176.300 0.190 0.000 1.174 174 D CA -0.175 53.900 54.000 0.124 0.000 0.938 174 D CB 0.686 41.560 40.800 0.125 0.000 1.002 174 D HN 0.433 nan 8.370 nan 0.000 0.501 175 L N 1.348 122.638 121.223 0.111 0.000 2.141 175 L HA -0.120 4.220 4.340 0.000 0.000 0.209 175 L C 2.298 179.243 176.870 0.125 0.000 1.094 175 L CA 0.742 55.647 54.840 0.108 0.000 0.763 175 L CB -0.280 41.800 42.059 0.035 0.000 0.908 175 L HN 0.160 nan 8.230 nan 0.000 0.437 176 K N 0.995 121.447 120.400 0.086 0.000 2.032 176 K HA -0.257 4.063 4.320 0.000 0.000 0.209 176 K C 1.664 178.302 176.600 0.065 0.000 1.048 176 K CA 2.088 58.411 56.287 0.061 0.000 0.927 176 K CB -0.401 32.123 32.500 0.039 0.000 0.712 176 K HN 0.146 nan 8.250 nan 0.000 0.441 177 D N -1.031 119.411 120.400 0.070 0.000 2.097 177 D HA -0.165 4.475 4.640 0.000 0.000 0.195 177 D C 1.654 177.942 176.300 -0.020 0.000 0.989 177 D CA 1.356 55.360 54.000 0.007 0.000 0.827 177 D CB -0.218 40.564 40.800 -0.031 0.000 0.966 177 D HN 0.337 nan 8.370 nan 0.000 0.456 178 Y N 1.085 121.386 120.300 0.001 0.000 2.145 178 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 178 Y C 2.394 178.295 175.900 0.001 0.000 1.145 178 Y CA 1.520 59.621 58.100 0.001 0.000 1.148 178 Y CB -0.254 38.207 38.460 0.001 0.000 0.981 178 Y HN 0.108 nan 8.280 nan 0.000 0.507 179 E N -0.434 119.862 120.200 0.160 0.000 2.268 179 E HA -0.182 4.168 4.350 0.000 0.000 0.195 179 E C 1.330 177.958 176.600 0.047 0.000 0.995 179 E CA 1.129 57.581 56.400 0.087 0.000 0.836 179 E CB -0.092 29.648 29.700 0.068 0.000 0.763 179 E HN 0.495 nan 8.360 nan 0.000 0.491 180 D N 0.764 121.183 120.400 0.031 0.000 2.120 180 D HA -0.096 4.544 4.640 0.000 0.000 0.202 180 D C 1.967 178.264 176.300 -0.005 0.000 0.972 180 D CA 0.939 54.944 54.000 0.008 0.000 0.837 180 D CB -0.047 40.751 40.800 -0.003 0.000 0.989 180 D HN 0.199 nan 8.370 nan 0.000 0.469 181 Q N 0.270 120.056 119.800 -0.022 0.000 2.083 181 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 181 Q C 2.201 178.196 176.000 -0.008 0.000 0.969 181 Q CA 0.935 56.717 55.803 -0.035 0.000 0.838 181 Q CB -0.208 28.478 28.738 -0.085 0.000 0.900 181 Q HN 0.476 nan 8.270 nan 0.000 0.436 182 Q N 0.770 120.580 119.800 0.017 0.000 2.364 182 Q HA -0.100 4.240 4.340 0.000 0.000 0.207 182 Q C 1.705 177.719 176.000 0.023 0.000 0.970 182 Q CA 1.041 56.863 55.803 0.032 0.000 0.888 182 Q CB -0.053 28.723 28.738 0.063 0.000 0.951 182 Q HN 0.160 nan 8.270 nan 0.000 0.469 183 K N 1.106 121.517 120.400 0.019 0.000 2.044 183 K HA -0.176 4.144 4.320 0.000 0.000 0.204 183 K C 2.295 178.899 176.600 0.007 0.000 1.049 183 K CA 1.194 57.489 56.287 0.014 0.000 0.945 183 K CB 0.052 32.560 32.500 0.014 0.000 0.724 183 K HN 0.328 nan 8.250 nan 0.000 0.440 184 Q N 0.740 120.541 119.800 0.002 0.000 2.135 184 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 184 Q C 2.073 178.072 176.000 -0.001 0.000 0.981 184 Q CA 1.361 57.163 55.803 -0.002 0.000 0.856 184 Q CB -0.130 28.603 28.738 -0.009 0.000 0.902 184 Q HN 0.278 nan 8.270 nan 0.000 0.425 185 L N 1.445 122.668 121.223 0.000 0.000 2.012 185 L HA -0.189 4.151 4.340 0.000 0.000 0.210 185 L C 2.020 178.893 176.870 0.005 0.000 1.073 185 L CA 1.989 56.830 54.840 0.002 0.000 0.748 185 L CB -0.650 41.412 42.059 0.006 0.000 0.891 185 L HN 0.229 nan 8.230 nan 0.000 0.431 186 E N -0.373 119.832 120.200 0.007 0.000 2.273 186 E HA -0.298 4.052 4.350 0.000 0.000 0.198 186 E C 2.019 178.623 176.600 0.005 0.000 1.002 186 E CA 1.179 57.584 56.400 0.008 0.000 0.828 186 E CB -0.296 29.410 29.700 0.009 0.000 0.747 186 E HN 0.711 nan 8.360 nan 0.000 0.491 187 Q N 0.572 120.374 119.800 0.004 0.000 2.079 187 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 187 Q C 2.175 178.176 176.000 0.001 0.000 0.974 187 Q CA 1.125 56.929 55.803 0.002 0.000 0.840 187 Q CB 0.265 29.003 28.738 0.000 0.000 0.898 187 Q HN 0.133 nan 8.270 nan 0.000 0.430 188 V N 0.949 120.864 119.914 0.001 0.000 2.323 188 V HA -0.235 3.885 4.120 0.000 0.000 0.244 188 V C 2.294 178.389 176.094 0.002 0.000 1.041 188 V CA 1.305 63.605 62.300 0.000 0.000 1.025 188 V CB -0.390 31.432 31.823 -0.002 0.000 0.656 188 V HN 0.374 nan 8.190 nan 0.000 0.451 189 I N 0.714 121.287 120.570 0.005 0.000 2.315 189 I HA -0.191 3.979 4.170 0.000 0.000 0.251 189 I C 1.685 177.806 176.117 0.007 0.000 1.125 189 I CA 1.385 62.689 61.300 0.007 0.000 1.392 189 I CB -0.295 37.710 38.000 0.009 0.000 1.065 189 I HN 0.294 nan 8.210 nan 0.000 0.424 190 A N 0.723 123.546 122.820 0.005 0.000 3.215 190 A HA 0.199 4.519 4.320 0.000 0.000 0.269 190 A C 1.095 178.681 177.584 0.004 0.000 1.517 190 A CA -0.308 51.732 52.037 0.005 0.000 1.221 190 A CB -0.221 18.782 19.000 0.005 0.000 1.160 190 A HN 0.052 nan 8.150 nan 0.000 0.620 191 K N 0.316 120.718 120.400 0.004 0.000 2.253 191 K HA 0.154 4.474 4.320 0.000 0.000 0.225 191 K C -0.070 176.532 176.600 0.003 0.000 1.037 191 K CA 0.569 56.858 56.287 0.003 0.000 0.928 191 K CB -0.587 31.915 32.500 0.002 0.000 1.057 191 K HN 0.523 nan 8.250 nan 0.000 0.462 192 D N 0.000 120.403 120.400 0.004 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.003 54.000 0.005 0.000 0.868 192 D CB 0.000 40.803 40.800 0.006 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683