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 2vwa_1_F DATA FIRST_RESID 130 DATA SEQUENCE NKINLNKPII ENKNNVDVSI KRYNNFVDIA RLSIQKHFEH LSNDQKDSHV DATA SEQUENCE NNXEYXQKFV QGLQENRNIS LSKYQENKAV XDLKYHLQKV YANYLSQEEN 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 130 N HA 0.000 nan 4.740 nan 0.000 0.220 130 N C 0.000 175.492 175.510 -0.030 0.000 1.280 130 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 130 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 131 K N 1.482 121.869 120.400 -0.022 0.000 2.368 131 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 131 K C 0.056 176.623 176.600 -0.055 0.000 1.035 131 K CA -0.200 56.076 56.287 -0.019 0.000 0.973 131 K CB 0.415 32.915 32.500 -0.000 0.000 0.957 131 K HN 0.129 nan 8.250 nan 0.000 0.474 132 I N 3.294 123.811 120.570 -0.089 0.000 2.474 132 I HA 0.124 4.293 4.170 -0.000 0.000 0.287 132 I C 0.219 176.278 176.117 -0.098 0.000 1.048 132 I CA -0.504 60.690 61.300 -0.178 0.000 1.383 132 I CB 0.681 38.432 38.000 -0.414 0.000 1.412 132 I HN 0.598 nan 8.210 nan 0.000 0.531 133 N N 6.389 125.036 118.700 -0.090 0.000 2.425 133 N HA 0.342 5.082 4.740 -0.000 0.000 0.268 133 N C -0.060 175.435 175.510 -0.025 0.000 0.991 133 N CA -0.340 52.689 53.050 -0.034 0.000 0.931 133 N CB 1.095 39.568 38.487 -0.025 0.000 1.130 133 N HN 0.564 nan 8.380 nan 0.000 0.493 134 L N 2.433 123.671 121.223 0.025 0.000 2.857 134 L HA 0.288 4.628 4.340 -0.000 0.000 0.249 134 L C 0.730 177.641 176.870 0.069 0.000 1.172 134 L CA -0.115 54.764 54.840 0.065 0.000 0.980 134 L CB 0.029 42.174 42.059 0.144 0.000 1.299 134 L HN 0.421 nan 8.230 nan 0.000 0.535 135 N N 0.412 119.140 118.700 0.046 0.000 2.392 135 N HA 0.035 4.775 4.740 -0.000 0.000 0.177 135 N C 0.313 175.840 175.510 0.029 0.000 1.066 135 N CA 0.243 53.317 53.050 0.041 0.000 0.895 135 N CB 0.389 38.897 38.487 0.036 0.000 0.988 135 N HN 0.312 nan 8.380 nan 0.000 0.457 136 K N 1.957 122.370 120.400 0.021 0.000 2.350 136 K HA 0.244 4.564 4.320 -0.000 0.000 0.279 136 K C -2.284 174.327 176.600 0.017 0.000 1.027 136 K CA -1.330 54.965 56.287 0.013 0.000 0.969 136 K CB 0.331 32.833 32.500 0.003 0.000 0.954 136 K HN -0.023 nan 8.250 nan 0.000 0.474 137 P HA 0.071 nan 4.420 nan 0.000 0.272 137 P C -0.390 176.919 177.300 0.015 0.000 1.230 137 P CA -0.278 62.832 63.100 0.016 0.000 0.788 137 P CB 0.421 32.129 31.700 0.013 0.000 0.949 138 I N 2.583 123.164 120.570 0.018 0.000 2.574 138 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 138 I C 0.543 176.667 176.117 0.012 0.000 1.131 138 I CA 0.141 61.451 61.300 0.017 0.000 1.352 138 I CB -0.406 37.606 38.000 0.021 0.000 1.431 138 I HN 0.089 nan 8.210 nan 0.000 0.543 139 I N 6.393 126.968 120.570 0.008 0.000 2.474 139 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 139 I C 0.883 177.004 176.117 0.006 0.000 1.048 139 I CA -0.014 61.289 61.300 0.005 0.000 1.383 139 I CB 0.828 38.829 38.000 0.002 0.000 1.412 139 I HN 0.629 nan 8.210 nan 0.000 0.531 140 E N 6.092 126.296 120.200 0.006 0.000 2.414 140 E HA -0.061 4.289 4.350 -0.000 0.000 0.263 140 E C -0.003 176.599 176.600 0.004 0.000 1.000 140 E CA -0.090 56.313 56.400 0.007 0.000 0.914 140 E CB 0.576 30.280 29.700 0.006 0.000 0.948 140 E HN 0.470 nan 8.360 nan 0.000 0.444 141 N N 4.514 123.217 118.700 0.006 0.000 2.469 141 N HA 0.024 4.764 4.740 -0.000 0.000 0.239 141 N C -1.046 174.466 175.510 0.003 0.000 1.053 141 N CA -0.196 52.856 53.050 0.002 0.000 0.937 141 N CB 0.390 38.878 38.487 0.003 0.000 1.163 141 N HN 0.242 nan 8.380 nan 0.000 0.509 142 K N 3.115 123.514 120.400 -0.002 0.000 2.296 142 K HA 0.214 4.534 4.320 -0.000 0.000 0.257 142 K C -0.868 175.729 176.600 -0.006 0.000 1.088 142 K CA -0.394 55.891 56.287 -0.002 0.000 0.980 142 K CB 0.057 32.555 32.500 -0.003 0.000 1.430 142 K HN 0.553 nan 8.250 nan 0.000 0.441 143 N N 2.232 120.930 118.700 -0.004 0.000 2.929 143 N HA 0.102 4.842 4.740 -0.000 0.000 0.245 143 N C -0.770 174.739 175.510 -0.001 0.000 1.081 143 N CA -0.258 52.788 53.050 -0.007 0.000 1.048 143 N CB 0.900 39.379 38.487 -0.013 0.000 1.629 143 N HN 0.216 nan 8.380 nan 0.000 0.598 144 N N 0.557 119.253 118.700 -0.006 0.000 2.220 144 N HA 0.188 4.928 4.740 -0.000 0.000 0.195 144 N C -0.577 174.926 175.510 -0.012 0.000 1.123 144 N CA 0.251 53.296 53.050 -0.008 0.000 0.874 144 N CB 0.956 39.433 38.487 -0.016 0.000 0.995 144 N HN 0.257 nan 8.380 nan 0.000 0.498 145 V N 2.011 121.918 119.914 -0.012 0.000 2.304 145 V HA 0.185 4.305 4.120 -0.000 0.000 0.269 145 V C -0.461 175.626 176.094 -0.012 0.000 1.036 145 V CA -1.015 61.277 62.300 -0.015 0.000 0.840 145 V CB 0.486 32.300 31.823 -0.015 0.000 1.036 145 V HN 0.099 nan 8.190 nan 0.000 0.466 146 D N 3.237 123.631 120.400 -0.009 0.000 2.571 146 D HA 0.088 4.728 4.640 -0.000 0.000 0.231 146 D C 0.587 176.883 176.300 -0.007 0.000 1.133 146 D CA 0.313 54.308 54.000 -0.008 0.000 0.862 146 D CB 1.184 41.978 40.800 -0.010 0.000 1.179 146 D HN 0.518 nan 8.370 nan 0.000 0.474 147 V N 0.576 120.488 119.914 -0.002 0.000 3.376 147 V HA 0.207 4.327 4.120 -0.000 0.000 0.303 147 V C 0.777 176.890 176.094 0.032 0.000 1.100 147 V CA -0.779 61.527 62.300 0.011 0.000 1.126 147 V CB 0.681 32.509 31.823 0.007 0.000 1.085 147 V HN 0.624 nan 8.190 nan 0.000 0.480 148 S N 1.777 117.500 115.700 0.038 0.000 2.569 148 S HA 0.196 4.666 4.470 -0.000 0.000 0.274 148 S C 0.883 175.535 174.600 0.085 0.000 1.353 148 S CA 0.222 58.450 58.200 0.046 0.000 1.023 148 S CB 0.036 63.260 63.200 0.040 0.000 0.876 148 S HN 0.681 nan 8.310 nan 0.000 0.540 149 I N 1.357 121.975 120.570 0.079 0.000 2.315 149 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 149 I C 2.632 178.838 176.117 0.148 0.000 1.117 149 I CA 1.271 62.642 61.300 0.119 0.000 1.404 149 I CB -0.344 37.703 38.000 0.080 0.000 1.071 149 I HN 0.764 nan 8.210 nan 0.000 0.419 150 K N 0.516 120.974 120.400 0.097 0.000 2.057 150 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 150 K C 2.289 178.942 176.600 0.088 0.000 1.049 150 K CA 1.318 57.653 56.287 0.080 0.000 0.931 150 K CB -0.079 32.453 32.500 0.053 0.000 0.714 150 K HN 0.246 nan 8.250 nan 0.000 0.440 151 R N -0.626 119.931 120.500 0.095 0.000 2.092 151 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 151 R C 2.269 178.648 176.300 0.133 0.000 1.119 151 R CA 1.355 57.511 56.100 0.094 0.000 0.970 151 R CB -0.292 30.048 30.300 0.065 0.000 0.864 151 R HN 0.279 nan 8.270 nan 0.000 0.440 152 Y N 1.747 122.074 120.300 0.045 0.000 2.114 152 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 152 Y C 1.526 177.498 175.900 0.119 0.000 1.143 152 Y CA 1.781 59.918 58.100 0.061 0.000 1.135 152 Y CB -0.396 38.078 38.460 0.024 0.000 0.980 152 Y HN 0.061 nan 8.280 nan 0.000 0.499 153 N N -0.025 118.698 118.700 0.038 0.000 2.166 153 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 153 N C 1.564 177.023 175.510 -0.085 0.000 1.019 153 N CA 1.185 54.198 53.050 -0.062 0.000 0.856 153 N CB -0.356 38.169 38.487 0.062 0.000 0.993 153 N HN 0.440 nan 8.380 nan 0.000 0.426 154 N N 0.723 119.416 118.700 -0.011 0.000 2.142 154 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 154 N C 1.537 177.033 175.510 -0.024 0.000 1.023 154 N CA 0.810 53.854 53.050 -0.009 0.000 0.852 154 N CB -0.218 38.285 38.487 0.027 0.000 0.998 154 N HN 0.207 nan 8.380 nan 0.000 0.424 155 F N 0.440 120.302 119.950 -0.146 0.000 2.146 155 F HA -0.052 4.475 4.527 0.000 0.000 0.298 155 F C 1.954 177.633 175.800 -0.202 0.000 1.096 155 F CA 1.016 58.926 58.000 -0.148 0.000 1.275 155 F CB -0.427 38.495 39.000 -0.132 0.000 1.008 155 F HN -0.086 nan 8.300 nan 0.000 0.480 156 V N 0.877 120.662 119.914 -0.214 0.000 2.392 156 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 156 V C 2.069 177.981 176.094 -0.303 0.000 1.059 156 V CA 2.217 64.324 62.300 -0.322 0.000 1.051 156 V CB -0.742 30.833 31.823 -0.414 0.000 0.658 156 V HN 0.358 nan 8.190 nan 0.000 0.455 157 D N 0.077 120.335 120.400 -0.237 0.000 2.084 157 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 157 D C 2.103 178.270 176.300 -0.223 0.000 0.990 157 D CA 1.485 55.365 54.000 -0.199 0.000 0.826 157 D CB -0.215 40.510 40.800 -0.126 0.000 0.971 157 D HN 0.399 nan 8.370 nan 0.000 0.453 158 I N 1.336 121.762 120.570 -0.241 0.000 2.208 158 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 158 I C 2.526 178.478 176.117 -0.276 0.000 1.097 158 I CA 1.153 62.310 61.300 -0.239 0.000 1.363 158 I CB -0.250 37.599 38.000 -0.252 0.000 1.051 158 I HN -0.074 nan 8.210 nan 0.000 0.413 159 A N 0.596 123.155 122.820 -0.435 0.000 1.930 159 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 159 A C 2.400 179.860 177.584 -0.207 0.000 1.175 159 A CA 1.305 53.157 52.037 -0.308 0.000 0.627 159 A CB -0.531 18.211 19.000 -0.430 0.000 0.815 159 A HN 0.281 nan 8.150 nan 0.000 0.443 160 R N -0.569 119.752 120.500 -0.299 0.000 2.103 160 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 160 R C 2.110 178.251 176.300 -0.265 0.000 1.132 160 R CA 1.866 57.704 56.100 -0.436 0.000 0.925 160 R CB -0.587 29.321 30.300 -0.653 0.000 0.842 160 R HN 0.516 nan 8.270 nan 0.000 0.430 161 L N 0.173 121.293 121.223 -0.172 0.000 2.083 161 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 161 L C 2.424 179.303 176.870 0.015 0.000 1.083 161 L CA 1.213 56.027 54.840 -0.043 0.000 0.752 161 L CB -0.381 41.654 42.059 -0.039 0.000 0.899 161 L HN 0.251 nan 8.230 nan 0.000 0.433 162 S N 0.126 115.840 115.700 0.024 0.000 2.355 162 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 162 S C 1.946 176.628 174.600 0.137 0.000 1.031 162 S CA 1.132 59.426 58.200 0.157 0.000 0.993 162 S CB -0.271 63.092 63.200 0.273 0.000 0.859 162 S HN 0.337 nan 8.310 nan 0.000 0.453 163 I N 1.346 121.805 120.570 -0.185 0.000 2.614 163 I HA -0.184 3.986 4.170 -0.000 0.000 0.258 163 I C 2.652 178.707 176.117 -0.103 0.000 1.189 163 I CA 1.026 61.943 61.300 -0.638 0.000 1.462 163 I CB -0.157 37.193 38.000 -1.083 0.000 1.092 163 I HN 0.379 nan 8.210 nan 0.000 0.442 164 Q N 0.716 120.527 119.800 0.019 0.000 2.137 164 Q HA -0.230 4.109 4.340 -0.000 0.000 0.198 164 Q C 2.231 178.328 176.000 0.162 0.000 0.960 164 Q CA 1.061 56.930 55.803 0.111 0.000 0.847 164 Q CB -0.019 28.825 28.738 0.176 0.000 0.915 164 Q HN 0.305 nan 8.270 nan 0.000 0.448 165 K N 0.043 120.528 120.400 0.142 0.000 2.097 165 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 165 K C 2.082 178.796 176.600 0.190 0.000 1.049 165 K CA 1.327 57.700 56.287 0.143 0.000 0.933 165 K CB -0.332 32.237 32.500 0.115 0.000 0.717 165 K HN 0.447 nan 8.250 nan 0.000 0.442 166 H N -0.544 118.614 119.070 0.147 0.000 2.299 166 H HA -0.152 4.404 4.556 0.000 0.000 0.302 166 H C 2.059 177.504 175.328 0.196 0.000 1.078 166 H CA 1.843 58.008 56.048 0.195 0.000 1.323 166 H CB -0.358 29.562 29.762 0.264 0.000 1.381 166 H HN 0.179 nan 8.280 nan 0.000 0.498 167 F N 1.872 121.863 119.950 0.068 0.000 2.161 167 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 167 F C 2.418 178.140 175.800 -0.131 0.000 1.089 167 F CA 1.738 59.714 58.000 -0.041 0.000 1.282 167 F CB -0.081 38.940 39.000 0.034 0.000 1.010 167 F HN 0.219 nan 8.300 nan 0.000 0.485 168 E N -1.409 118.884 120.200 0.155 0.000 2.150 168 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 168 E C 1.701 178.251 176.600 -0.083 0.000 0.985 168 E CA 1.224 57.650 56.400 0.043 0.000 0.814 168 E CB -0.263 29.516 29.700 0.131 0.000 0.752 168 E HN 0.549 nan 8.360 nan 0.000 0.466 169 H N -0.236 118.736 119.070 -0.162 0.000 2.535 169 H HA 0.039 4.595 4.556 -0.000 0.000 0.273 169 H C 0.101 175.255 175.328 -0.289 0.000 0.983 169 H CA -0.014 55.924 56.048 -0.183 0.000 1.238 169 H CB 0.185 29.869 29.762 -0.130 0.000 1.412 169 H HN -0.079 nan 8.280 nan 0.000 0.562 170 L N 1.663 122.613 121.223 -0.455 0.000 2.506 170 L HA -0.006 4.334 4.340 -0.000 0.000 0.281 170 L C 0.866 177.420 176.870 -0.527 0.000 1.228 170 L CA 0.540 55.033 54.840 -0.577 0.000 0.850 170 L CB 0.466 42.050 42.059 -0.792 0.000 1.110 170 L HN 0.390 nan 8.230 nan 0.000 0.496 171 S N 2.771 118.211 115.700 -0.434 0.000 2.589 171 S HA 0.122 4.592 4.470 -0.000 0.000 0.265 171 S C 1.211 175.613 174.600 -0.329 0.000 1.342 171 S CA -0.397 57.608 58.200 -0.324 0.000 1.005 171 S CB 0.383 63.444 63.200 -0.233 0.000 0.909 171 S HN 0.606 nan 8.310 nan 0.000 0.555 172 N N 2.444 121.022 118.700 -0.202 0.000 2.061 172 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 172 N C 1.514 176.955 175.510 -0.115 0.000 1.030 172 N CA 1.910 54.888 53.050 -0.119 0.000 0.856 172 N CB -0.909 37.613 38.487 0.059 0.000 1.023 172 N HN 0.910 nan 8.380 nan 0.000 0.424 173 D N 0.727 121.064 120.400 -0.105 0.000 2.144 173 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 173 D C 1.559 177.777 176.300 -0.138 0.000 0.984 173 D CA 1.028 54.979 54.000 -0.081 0.000 0.834 173 D CB -0.485 40.279 40.800 -0.061 0.000 0.955 173 D HN 0.348 nan 8.370 nan 0.000 0.465 174 Q N 0.686 120.337 119.800 -0.248 0.000 2.084 174 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 174 Q C 2.309 178.003 176.000 -0.512 0.000 0.978 174 Q CA 1.069 56.640 55.803 -0.388 0.000 0.844 174 Q CB 0.032 28.424 28.738 -0.577 0.000 0.898 174 Q HN 0.332 nan 8.270 nan 0.000 0.426 175 K N 0.578 120.612 120.400 -0.610 0.000 2.044 175 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 175 K C 1.649 178.015 176.600 -0.390 0.000 1.049 175 K CA 1.611 57.442 56.287 -0.761 0.000 0.927 175 K CB -0.078 31.929 32.500 -0.820 0.000 0.713 175 K HN 0.190 nan 8.250 nan 0.000 0.443 176 D N 0.198 120.489 120.400 -0.182 0.000 2.149 176 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 176 D C 1.925 178.171 176.300 -0.091 0.000 0.990 176 D CA 1.745 55.698 54.000 -0.078 0.000 0.839 176 D CB -0.185 40.657 40.800 0.070 0.000 0.948 176 D HN 0.259 nan 8.370 nan 0.000 0.460 177 S N -1.144 114.538 115.700 -0.030 0.000 2.548 177 S HA 0.010 4.480 4.470 -0.000 0.000 0.215 177 S C 1.348 175.969 174.600 0.035 0.000 0.976 177 S CA 0.033 58.244 58.200 0.018 0.000 0.908 177 S CB -0.099 63.121 63.200 0.034 0.000 0.781 177 S HN 0.193 nan 8.310 nan 0.000 0.519 178 H N 1.412 120.378 119.070 -0.173 0.000 2.520 178 H HA 0.274 4.830 4.556 -0.000 0.000 0.279 178 H C 2.139 177.520 175.328 0.088 0.000 0.990 178 H CA 0.808 56.772 56.048 -0.140 0.000 1.288 178 H CB -0.302 29.213 29.762 -0.411 0.000 1.446 178 H HN 0.304 nan 8.280 nan 0.000 0.538 179 V N 0.473 120.463 119.914 0.127 0.000 2.324 179 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 179 V C 1.121 177.228 176.094 0.022 0.000 1.060 179 V CA 1.955 64.258 62.300 0.005 0.000 1.042 179 V CB -0.279 31.383 31.823 -0.269 0.000 0.650 179 V HN 0.485 nan 8.190 nan 0.000 0.450 180 N N 0.146 118.862 118.700 0.026 0.000 2.282 180 N HA 0.159 4.899 4.740 -0.000 0.000 0.240 180 N C 0.254 175.797 175.510 0.054 0.000 1.182 180 N CA -0.089 52.985 53.050 0.040 0.000 0.874 180 N CB 0.077 38.583 38.487 0.032 0.000 1.126 180 N HN 0.500 nan 8.380 nan 0.000 0.516 187 K N 0.866 121.297 120.400 0.051 0.000 2.032 187 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 187 K C 1.693 178.312 176.600 0.031 0.000 1.048 187 K CA 1.824 58.141 56.287 0.049 0.000 0.927 187 K CB -0.153 32.398 32.500 0.084 0.000 0.712 187 K HN 0.027 nan 8.250 nan 0.000 0.441 188 F N 1.215 121.089 119.950 -0.126 0.000 2.102 188 F HA -0.215 4.312 4.527 0.000 0.000 0.298 188 F C 2.022 177.772 175.800 -0.083 0.000 1.105 188 F CA 1.126 59.029 58.000 -0.163 0.000 1.239 188 F CB -0.085 38.716 39.000 -0.332 0.000 0.991 188 F HN -0.265 nan 8.300 nan 0.000 0.474 189 V N -0.083 119.928 119.914 0.161 0.000 2.515 189 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 189 V C 2.179 178.335 176.094 0.103 0.000 1.058 189 V CA 1.984 64.385 62.300 0.168 0.000 1.064 189 V CB -0.640 31.288 31.823 0.175 0.000 0.675 189 V HN 0.399 nan 8.190 nan 0.000 0.461 190 Q N -0.205 119.616 119.800 0.035 0.000 2.123 190 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 190 Q C 2.378 178.362 176.000 -0.027 0.000 0.966 190 Q CA 1.413 57.221 55.803 0.009 0.000 0.845 190 Q CB -0.384 28.357 28.738 0.005 0.000 0.907 190 Q HN 0.704 nan 8.270 nan 0.000 0.439 191 G N 0.710 109.457 108.800 -0.087 0.000 2.422 191 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 191 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 191 G C 1.321 176.128 174.900 -0.154 0.000 1.140 191 G CA 0.309 45.326 45.100 -0.138 0.000 0.775 191 G HN 0.187 nan 8.290 nan 0.000 0.545 192 L N 0.460 121.577 121.223 -0.177 0.000 2.072 192 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 192 L C 2.937 179.887 176.870 0.134 0.000 1.079 192 L CA 1.636 56.421 54.840 -0.092 0.000 0.752 192 L CB -0.710 41.267 42.059 -0.138 0.000 0.906 192 L HN 0.300 nan 8.230 nan 0.000 0.436 193 Q N -0.752 119.147 119.800 0.166 0.000 2.096 193 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 193 Q C 2.096 178.105 176.000 0.015 0.000 0.982 193 Q CA 2.051 57.891 55.803 0.061 0.000 0.850 193 Q CB -0.282 28.427 28.738 -0.049 0.000 0.901 193 Q HN 0.654 nan 8.270 nan 0.000 0.422 194 E N 0.934 121.131 120.200 -0.005 0.000 2.047 194 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 194 E C 1.691 178.282 176.600 -0.014 0.000 0.987 194 E CA 1.376 57.766 56.400 -0.017 0.000 0.799 194 E CB -0.087 29.597 29.700 -0.028 0.000 0.752 194 E HN 0.252 nan 8.360 nan 0.000 0.449 195 N N 0.109 118.796 118.700 -0.021 0.000 2.166 195 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 195 N C 1.533 177.044 175.510 0.001 0.000 1.019 195 N CA 1.220 54.255 53.050 -0.025 0.000 0.856 195 N CB 0.107 38.556 38.487 -0.062 0.000 0.993 195 N HN 0.080 nan 8.380 nan 0.000 0.426 196 R N -0.332 120.190 120.500 0.036 0.000 2.334 196 R HA 0.123 4.463 4.340 -0.000 0.000 0.216 196 R C 0.049 176.374 176.300 0.042 0.000 0.905 196 R CA 0.016 56.151 56.100 0.060 0.000 1.064 196 R CB -0.108 30.278 30.300 0.144 0.000 1.046 196 R HN 0.223 nan 8.270 nan 0.000 0.508 197 N N 1.259 119.969 118.700 0.017 0.000 2.727 197 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 197 N C -1.019 174.483 175.510 -0.013 0.000 1.048 197 N CA 0.527 53.577 53.050 -0.000 0.000 0.714 197 N CB -0.825 37.662 38.487 0.001 0.000 0.959 197 N HN 0.420 nan 8.380 nan 0.000 0.544 198 I N -0.491 120.059 120.570 -0.033 0.000 2.545 198 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 198 I C -0.734 175.299 176.117 -0.139 0.000 1.040 198 I CA -0.805 60.442 61.300 -0.088 0.000 1.068 198 I CB 1.735 39.664 38.000 -0.118 0.000 1.251 198 I HN 0.153 nan 8.210 nan 0.000 0.424 199 S N 7.771 123.397 115.700 -0.123 0.000 2.733 199 S HA 0.524 4.994 4.470 -0.000 0.000 0.307 199 S C -0.881 173.650 174.600 -0.115 0.000 1.127 199 S CA -0.635 57.498 58.200 -0.110 0.000 1.097 199 S CB 0.534 63.697 63.200 -0.063 0.000 1.003 199 S HN 0.456 nan 8.310 nan 0.000 0.477 200 L N 4.105 125.238 121.223 -0.150 0.000 2.439 200 L HA 0.490 4.830 4.340 -0.000 0.000 0.261 200 L C 1.130 177.969 176.870 -0.052 0.000 1.153 200 L CA 0.296 55.069 54.840 -0.112 0.000 0.808 200 L CB 1.148 43.122 42.059 -0.143 0.000 1.126 200 L HN 0.871 nan 8.230 nan 0.000 0.460 201 S N 1.226 116.913 115.700 -0.023 0.000 2.600 201 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 201 S C 1.123 175.735 174.600 0.020 0.000 1.325 201 S CA -0.261 57.944 58.200 0.007 0.000 1.002 201 S CB 0.464 63.687 63.200 0.037 0.000 0.921 201 S HN 0.624 nan 8.310 nan 0.000 0.554 202 K N -0.006 120.416 120.400 0.037 0.000 2.063 202 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 202 K C 1.940 178.580 176.600 0.066 0.000 1.048 202 K CA 1.671 57.984 56.287 0.043 0.000 0.928 202 K CB -0.486 32.041 32.500 0.045 0.000 0.713 202 K HN 0.774 nan 8.250 nan 0.000 0.442 203 Y N 1.695 121.971 120.300 -0.041 0.000 2.128 203 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 203 Y C 2.074 177.936 175.900 -0.063 0.000 1.154 203 Y CA 1.941 60.009 58.100 -0.053 0.000 1.149 203 Y CB -0.254 38.161 38.460 -0.075 0.000 0.976 203 Y HN 0.192 nan 8.280 nan 0.000 0.505 204 Q N -0.214 119.474 119.800 -0.185 0.000 2.079 204 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 204 Q C 2.306 178.295 176.000 -0.017 0.000 0.974 204 Q CA 1.668 57.311 55.803 -0.265 0.000 0.840 204 Q CB -0.226 28.412 28.738 -0.167 0.000 0.898 204 Q HN 0.645 nan 8.270 nan 0.000 0.430 205 E N 0.670 120.869 120.200 -0.002 0.000 2.058 205 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 205 E C 1.591 178.206 176.600 0.025 0.000 0.997 205 E CA 1.165 57.587 56.400 0.036 0.000 0.801 205 E CB 0.133 29.842 29.700 0.015 0.000 0.746 205 E HN 0.299 nan 8.360 nan 0.000 0.450 206 N N 0.741 119.424 118.700 -0.027 0.000 2.166 206 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 206 N C 1.636 177.105 175.510 -0.068 0.000 1.019 206 N CA 1.004 54.032 53.050 -0.036 0.000 0.856 206 N CB -0.247 38.219 38.487 -0.035 0.000 0.993 206 N HN 0.179 nan 8.380 nan 0.000 0.426 207 K N 0.807 121.108 120.400 -0.164 0.000 2.057 207 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 207 K C 1.941 178.575 176.600 0.056 0.000 1.050 207 K CA 1.042 57.249 56.287 -0.134 0.000 0.935 207 K CB -0.043 32.254 32.500 -0.339 0.000 0.715 207 K HN 0.085 nan 8.250 nan 0.000 0.439 208 A N 0.952 123.862 122.820 0.151 0.000 1.908 208 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 208 A C 1.280 178.913 177.584 0.081 0.000 1.181 208 A CA 1.089 53.221 52.037 0.159 0.000 0.627 208 A CB -0.566 18.580 19.000 0.243 0.000 0.818 208 A HN 0.136 nan 8.150 nan 0.000 0.445 212 L N 2.550 123.795 121.223 0.036 0.000 2.156 212 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 212 L C 2.515 179.395 176.870 0.016 0.000 1.095 212 L CA 1.406 56.246 54.840 0.002 0.000 0.770 212 L CB -0.832 41.181 42.059 -0.076 0.000 0.914 212 L HN 0.098 nan 8.230 nan 0.000 0.439 213 K N -1.080 119.340 120.400 0.034 0.000 2.059 213 K HA -0.292 4.028 4.320 -0.000 0.000 0.212 213 K C 2.342 178.994 176.600 0.087 0.000 1.050 213 K CA 2.074 58.389 56.287 0.047 0.000 0.927 213 K CB -0.369 32.171 32.500 0.066 0.000 0.714 213 K HN 0.307 nan 8.250 nan 0.000 0.447 214 Y N -0.143 120.157 120.300 0.001 0.000 2.220 214 Y HA -0.254 4.296 4.550 -0.000 0.000 0.291 214 Y C 2.483 178.387 175.900 0.008 0.000 1.129 214 Y CA 1.951 60.056 58.100 0.009 0.000 1.161 214 Y CB -0.180 38.294 38.460 0.023 0.000 0.997 214 Y HN 0.313 nan 8.280 nan 0.000 0.522 215 H N -0.318 118.702 119.070 -0.084 0.000 2.352 215 H HA -0.196 4.359 4.556 -0.000 0.000 0.299 215 H C 1.883 177.062 175.328 -0.249 0.000 1.097 215 H CA 2.242 58.181 56.048 -0.182 0.000 1.311 215 H CB -0.321 29.372 29.762 -0.114 0.000 1.377 215 H HN 0.304 nan 8.280 nan 0.000 0.504 216 L N 0.608 121.669 121.223 -0.270 0.000 2.093 216 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 216 L C 2.344 178.976 176.870 -0.397 0.000 1.085 216 L CA 1.552 56.109 54.840 -0.471 0.000 0.755 216 L CB -0.999 40.818 42.059 -0.404 0.000 0.904 216 L HN 0.419 nan 8.230 nan 0.000 0.435 217 Q N -0.888 118.773 119.800 -0.232 0.000 2.124 217 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 217 Q C 2.130 178.049 176.000 -0.135 0.000 0.977 217 Q CA 1.627 57.364 55.803 -0.109 0.000 0.850 217 Q CB -0.015 28.680 28.738 -0.072 0.000 0.901 217 Q HN 0.439 nan 8.270 nan 0.000 0.429 218 K N -0.453 119.767 120.400 -0.299 0.000 2.103 218 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 218 K C 1.995 178.457 176.600 -0.229 0.000 1.052 218 K CA 0.892 57.009 56.287 -0.283 0.000 0.945 218 K CB 0.099 32.367 32.500 -0.387 0.000 0.722 218 K HN -0.016 nan 8.250 nan 0.000 0.443 219 V N 0.553 120.264 119.914 -0.338 0.000 2.343 219 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 219 V C 1.976 178.090 176.094 0.032 0.000 1.051 219 V CA 1.596 63.751 62.300 -0.242 0.000 1.036 219 V CB -0.499 31.067 31.823 -0.429 0.000 0.654 219 V HN 0.266 nan 8.190 nan 0.000 0.451 220 Y N 1.372 121.599 120.300 -0.122 0.000 2.181 220 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 220 Y C 2.429 178.423 175.900 0.157 0.000 1.146 220 Y CA 1.106 59.302 58.100 0.160 0.000 1.164 220 Y CB -0.838 37.702 38.460 0.133 0.000 0.982 220 Y HN 0.158 nan 8.280 nan 0.000 0.515 221 A N 0.543 123.385 122.820 0.037 0.000 1.927 221 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 221 A C 2.347 179.890 177.584 -0.069 0.000 1.185 221 A CA 2.175 54.172 52.037 -0.068 0.000 0.639 221 A CB -1.203 17.762 19.000 -0.058 0.000 0.820 221 A HN 0.705 nan 8.150 nan 0.000 0.451 222 N N -1.768 116.921 118.700 -0.019 0.000 2.142 222 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 222 N C 1.859 177.376 175.510 0.012 0.000 1.023 222 N CA 1.775 54.818 53.050 -0.011 0.000 0.852 222 N CB -0.345 38.142 38.487 0.000 0.000 0.998 222 N HN 0.585 nan 8.380 nan 0.000 0.424 223 Y N 1.966 122.242 120.300 -0.041 0.000 2.097 223 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 223 Y C 2.389 178.215 175.900 -0.123 0.000 1.152 223 Y CA 1.517 59.596 58.100 -0.036 0.000 1.136 223 Y CB -0.609 37.893 38.460 0.071 0.000 0.975 223 Y HN 0.008 nan 8.280 nan 0.000 0.498 224 L N 0.118 121.113 121.223 -0.379 0.000 1.990 224 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 224 L C 2.728 179.385 176.870 -0.355 0.000 1.072 224 L CA 2.102 56.651 54.840 -0.486 0.000 0.755 224 L CB -1.026 40.785 42.059 -0.413 0.000 0.889 224 L HN 0.431 nan 8.230 nan 0.000 0.432 225 S N -1.272 114.289 115.700 -0.232 0.000 2.402 225 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 225 S C 1.844 176.344 174.600 -0.166 0.000 1.021 225 S CA 0.760 58.860 58.200 -0.166 0.000 0.974 225 S CB -0.311 62.823 63.200 -0.110 0.000 0.800 225 S HN 0.452 nan 8.310 nan 0.000 0.484 226 Q N 1.266 120.954 119.800 -0.186 0.000 2.079 226 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 226 Q C 2.249 178.127 176.000 -0.204 0.000 0.974 226 Q CA 1.733 57.441 55.803 -0.158 0.000 0.840 226 Q CB -0.238 28.432 28.738 -0.113 0.000 0.898 226 Q HN 0.948 nan 8.270 nan 0.000 0.430 227 E N 0.753 120.745 120.200 -0.346 0.000 2.347 227 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 227 E C -0.109 176.369 176.600 -0.203 0.000 1.008 227 E CA 0.555 56.770 56.400 -0.308 0.000 0.852 227 E CB 0.010 29.430 29.700 -0.467 0.000 0.783 227 E HN 0.171 nan 8.360 nan 0.000 0.505 228 E N 0.800 120.886 120.200 -0.191 0.000 2.217 228 E HA 0.413 4.763 4.350 -0.000 0.000 0.279 228 E C -0.194 176.349 176.600 -0.095 0.000 1.068 228 E CA 0.531 56.853 56.400 -0.129 0.000 0.882 228 E CB 0.445 30.072 29.700 -0.121 0.000 1.039 228 E HN 0.465 nan 8.360 nan 0.000 0.418 229 N N 0.000 118.654 118.700 -0.077 0.000 1.763 229 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 229 N CA 0.000 nan 53.050 nan 0.000 0.885 229 N CB 0.000 nan 38.487 nan 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667