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 3f22_1_C DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKIAV 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.633 174.600 0.056 0.000 1.055 134 S CA 0.000 58.229 58.200 0.048 0.000 1.107 134 S CB 0.000 63.242 63.200 0.070 0.000 0.593 135 I N 3.285 123.887 120.570 0.054 0.000 2.181 135 I HA -0.248 3.923 4.170 0.001 0.000 0.247 135 I C 2.065 178.222 176.117 0.067 0.000 1.081 135 I CA 2.080 63.408 61.300 0.048 0.000 1.340 135 I CB -0.354 37.674 38.000 0.048 0.000 1.036 135 I HN 0.862 nan 8.210 nan 0.000 0.417 136 Y N 1.583 121.876 120.300 -0.013 0.000 2.200 136 Y HA -0.290 4.261 4.550 0.001 0.000 0.290 136 Y C 2.601 178.492 175.900 -0.015 0.000 1.137 136 Y CA 1.701 59.792 58.100 -0.016 0.000 1.163 136 Y CB -0.277 38.175 38.460 -0.014 0.000 0.988 136 Y HN 0.138 nan 8.280 nan 0.000 0.518 137 Q N 0.321 120.142 119.800 0.035 0.000 2.124 137 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 137 Q C 1.810 177.755 176.000 -0.093 0.000 0.977 137 Q CA 1.801 57.579 55.803 -0.043 0.000 0.850 137 Q CB -0.221 28.537 28.738 0.033 0.000 0.901 137 Q HN 0.479 nan 8.270 nan 0.000 0.429 138 D N -0.323 120.039 120.400 -0.063 0.000 2.117 138 D HA -0.140 4.500 4.640 0.001 0.000 0.198 138 D C 1.853 178.093 176.300 -0.101 0.000 0.982 138 D CA 0.857 54.821 54.000 -0.060 0.000 0.828 138 D CB -0.033 40.748 40.800 -0.032 0.000 0.967 138 D HN 0.192 nan 8.370 nan 0.000 0.464 139 Q N 0.775 120.486 119.800 -0.149 0.000 2.124 139 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 139 Q C 2.041 177.901 176.000 -0.233 0.000 0.977 139 Q CA 0.898 56.590 55.803 -0.185 0.000 0.850 139 Q CB -0.227 28.385 28.738 -0.210 0.000 0.901 139 Q HN 0.542 nan 8.270 nan 0.000 0.429 140 E N 0.496 120.504 120.200 -0.319 0.000 2.051 140 E HA -0.188 4.163 4.350 0.001 0.000 0.192 140 E C 2.142 178.658 176.600 -0.140 0.000 0.991 140 E CA 0.895 57.133 56.400 -0.271 0.000 0.799 140 E CB -0.014 29.509 29.700 -0.294 0.000 0.748 140 E HN 0.434 nan 8.360 nan 0.000 0.449 141 Q N 0.359 120.097 119.800 -0.105 0.000 2.084 141 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 141 Q C 2.275 178.256 176.000 -0.032 0.000 0.978 141 Q CA 1.019 56.791 55.803 -0.053 0.000 0.844 141 Q CB -0.091 28.625 28.738 -0.038 0.000 0.898 141 Q HN 0.167 nan 8.270 nan 0.000 0.426 142 R N 0.385 120.860 120.500 -0.042 0.000 2.083 142 R HA -0.141 4.200 4.340 0.001 0.000 0.237 142 R C 2.290 178.604 176.300 0.022 0.000 1.137 142 R CA 1.291 57.386 56.100 -0.008 0.000 0.951 142 R CB -0.494 29.788 30.300 -0.031 0.000 0.851 142 R HN 0.333 nan 8.270 nan 0.000 0.434 143 I N 0.665 121.212 120.570 -0.039 0.000 2.179 143 I HA -0.297 3.874 4.170 0.001 0.000 0.242 143 I C 2.294 178.439 176.117 0.046 0.000 1.088 143 I CA 0.920 62.199 61.300 -0.035 0.000 1.357 143 I CB -0.297 37.630 38.000 -0.122 0.000 1.051 143 I HN 0.093 nan 8.210 nan 0.000 0.409 144 L N 1.119 122.348 121.223 0.009 0.000 1.989 144 L HA -0.253 4.088 4.340 0.001 0.000 0.211 144 L C 2.522 179.422 176.870 0.051 0.000 1.071 144 L CA 1.914 56.769 54.840 0.025 0.000 0.749 144 L CB -1.100 40.957 42.059 -0.002 0.000 0.890 144 L HN 0.215 nan 8.230 nan 0.000 0.431 145 K N -1.557 118.871 120.400 0.046 0.000 2.097 145 K HA -0.252 4.069 4.320 0.001 0.000 0.206 145 K C 2.272 178.902 176.600 0.049 0.000 1.049 145 K CA 1.405 57.713 56.287 0.035 0.000 0.933 145 K CB -0.346 32.169 32.500 0.025 0.000 0.717 145 K HN 0.153 nan 8.250 nan 0.000 0.442 146 F N 1.564 121.497 119.950 -0.028 0.000 2.075 146 F HA -0.155 4.373 4.527 0.001 0.000 0.297 146 F C 1.645 177.438 175.800 -0.011 0.000 1.113 146 F CA 1.494 59.481 58.000 -0.022 0.000 1.218 146 F CB -0.146 38.836 39.000 -0.031 0.000 0.984 146 F HN -0.051 nan 8.300 nan 0.000 0.472 147 L N -0.216 121.156 121.223 0.249 0.000 2.046 147 L HA -0.197 4.144 4.340 0.001 0.000 0.208 147 L C 2.330 179.214 176.870 0.023 0.000 1.077 147 L CA 1.654 56.588 54.840 0.157 0.000 0.747 147 L CB -0.955 41.201 42.059 0.161 0.000 0.896 147 L HN 0.167 nan 8.230 nan 0.000 0.432 148 E N 0.262 120.468 120.200 0.010 0.000 2.085 148 E HA -0.247 4.104 4.350 0.001 0.000 0.194 148 E C 2.121 178.684 176.600 -0.062 0.000 0.994 148 E CA 1.355 57.745 56.400 -0.017 0.000 0.801 148 E CB 0.011 29.705 29.700 -0.011 0.000 0.743 148 E HN 0.474 nan 8.360 nan 0.000 0.453 149 E N 0.066 120.196 120.200 -0.117 0.000 2.152 149 E HA -0.144 4.206 4.350 0.001 0.000 0.192 149 E C 1.955 178.433 176.600 -0.204 0.000 0.983 149 E CA 0.223 56.523 56.400 -0.167 0.000 0.818 149 E CB 0.070 29.638 29.700 -0.221 0.000 0.758 149 E HN 0.091 nan 8.360 nan 0.000 0.467 150 L N -0.047 121.026 121.223 -0.251 0.000 2.083 150 L HA 0.022 4.362 4.340 0.001 0.000 0.209 150 L C 0.723 177.542 176.870 -0.086 0.000 1.083 150 L CA 2.021 56.744 54.840 -0.195 0.000 0.752 150 L CB -0.167 41.821 42.059 -0.119 0.000 0.899 150 L HN 0.116 nan 8.230 nan 0.000 0.433 151 G N -0.156 108.610 108.800 -0.057 0.000 2.841 151 G HA2 -0.093 3.867 3.960 0.001 0.000 0.684 151 G HA3 -0.093 3.867 3.960 0.001 0.000 0.684 151 G C -0.810 174.086 174.900 -0.006 0.000 1.273 151 G CA -0.561 44.521 45.100 -0.030 0.000 0.811 151 G HN 0.238 nan 8.290 nan 0.000 0.631 152 E N 0.155 120.354 120.200 -0.002 0.000 2.442 152 E HA 0.378 4.728 4.350 0.001 0.000 0.262 152 E C 1.469 178.074 176.600 0.008 0.000 1.004 152 E CA 1.194 57.599 56.400 0.008 0.000 0.928 152 E CB 0.847 30.550 29.700 0.005 0.000 0.937 152 E HN 2.128 nan 8.360 nan 0.000 0.446 153 G N 2.519 111.327 108.800 0.014 0.000 2.253 153 G HA2 -0.297 3.664 3.960 0.001 0.000 0.251 153 G HA3 -0.297 3.664 3.960 0.001 0.000 0.251 153 G C 0.019 174.927 174.900 0.013 0.000 0.998 153 G CA 0.295 45.400 45.100 0.009 0.000 0.621 153 G HN 0.391 nan 8.290 nan 0.000 0.524 154 K N 1.136 121.549 120.400 0.021 0.000 2.183 154 K HA 0.778 5.098 4.320 0.001 0.000 0.274 154 K C 0.386 177.020 176.600 0.056 0.000 1.009 154 K CA 0.522 56.827 56.287 0.030 0.000 0.888 154 K CB 1.836 34.350 32.500 0.023 0.000 1.078 154 K HN 0.644 nan 8.250 nan 0.000 0.459 155 A N 1.766 124.619 122.820 0.055 0.000 2.311 155 A HA 0.795 5.115 4.320 0.001 0.000 0.334 155 A C -0.362 177.292 177.584 0.117 0.000 1.139 155 A CA -0.438 51.647 52.037 0.080 0.000 0.830 155 A CB 1.566 20.581 19.000 0.024 0.000 1.234 155 A HN 0.579 nan 8.150 nan 0.000 0.483 156 T N -0.808 113.849 114.554 0.172 0.000 2.816 156 T HA 0.655 5.006 4.350 0.001 0.000 0.299 156 T C -0.155 174.691 174.700 0.243 0.000 1.230 156 T CA 0.233 62.444 62.100 0.187 0.000 1.007 156 T CB 1.338 70.343 68.868 0.228 0.000 1.289 156 T HN 1.311 nan 8.240 nan 0.000 0.508 157 T N 0.230 114.908 114.554 0.207 0.000 2.902 157 T HA 0.675 5.025 4.350 0.001 0.000 0.280 157 T C 1.648 176.467 174.700 0.198 0.000 0.992 157 T CA -0.065 62.196 62.100 0.269 0.000 1.015 157 T CB 1.037 70.029 68.868 0.207 0.000 1.044 157 T HN 0.732 nan 8.240 nan 0.000 0.520 158 A N 0.135 123.082 122.820 0.212 0.000 1.933 158 A HA -0.128 4.193 4.320 0.001 0.000 0.218 158 A C 2.249 179.845 177.584 0.021 0.000 1.175 158 A CA 1.779 53.823 52.037 0.010 0.000 0.628 158 A CB -1.519 17.501 19.000 0.033 0.000 0.814 158 A HN 1.100 nan 8.150 nan 0.000 0.444 159 H N -0.318 118.762 119.070 0.017 0.000 2.289 159 H HA -0.223 4.333 4.556 0.001 0.000 0.296 159 H C 2.000 177.306 175.328 -0.036 0.000 1.091 159 H CA 2.319 58.365 56.048 -0.002 0.000 1.274 159 H CB -0.146 29.631 29.762 0.024 0.000 1.364 159 H HN 0.539 nan 8.280 nan 0.000 0.490 160 D N 0.041 120.401 120.400 -0.067 0.000 2.097 160 D HA -0.144 4.496 4.640 0.001 0.000 0.195 160 D C 2.430 178.564 176.300 -0.276 0.000 0.989 160 D CA 0.743 54.659 54.000 -0.140 0.000 0.827 160 D CB -0.207 40.594 40.800 0.001 0.000 0.966 160 D HN 0.209 nan 8.370 nan 0.000 0.456 161 L N 0.565 121.600 121.223 -0.314 0.000 2.013 161 L HA -0.166 4.174 4.340 0.001 0.000 0.212 161 L C 2.630 179.272 176.870 -0.380 0.000 1.073 161 L CA 1.824 56.363 54.840 -0.502 0.000 0.753 161 L CB -1.563 40.260 42.059 -0.392 0.000 0.890 161 L HN 0.145 nan 8.230 nan 0.000 0.432 162 S N -0.757 114.782 115.700 -0.267 0.000 2.359 162 S HA -0.160 4.310 4.470 0.001 0.000 0.224 162 S C 2.097 176.570 174.600 -0.212 0.000 1.035 162 S CA 1.495 59.570 58.200 -0.208 0.000 1.018 162 S CB -0.640 62.467 63.200 -0.155 0.000 0.876 162 S HN 0.525 nan 8.310 nan 0.000 0.448 163 G N 1.658 110.297 108.800 -0.268 0.000 2.404 163 G HA2 -0.129 3.831 3.960 0.001 0.000 0.215 163 G HA3 -0.129 3.831 3.960 0.001 0.000 0.215 163 G C 1.615 176.423 174.900 -0.154 0.000 1.174 163 G CA 0.630 45.599 45.100 -0.218 0.000 0.780 163 G HN 0.435 nan 8.290 nan 0.000 0.537 164 K N 0.261 120.551 120.400 -0.182 0.000 2.148 164 K HA 0.105 4.426 4.320 0.001 0.000 0.204 164 K C 2.300 178.845 176.600 -0.090 0.000 1.050 164 K CA 0.568 56.793 56.287 -0.103 0.000 0.942 164 K CB -0.299 32.147 32.500 -0.090 0.000 0.724 164 K HN 0.375 nan 8.250 nan 0.000 0.446 165 L N -0.343 120.781 121.223 -0.165 0.000 2.567 165 L HA 0.185 4.526 4.340 0.001 0.000 0.225 165 L C 0.892 177.713 176.870 -0.083 0.000 1.119 165 L CA 0.224 54.998 54.840 -0.109 0.000 0.871 165 L CB -0.231 41.738 42.059 -0.150 0.000 1.036 165 L HN 0.231 nan 8.230 nan 0.000 0.459 166 G N 1.235 109.981 108.800 -0.089 0.000 2.295 166 G HA2 -0.242 3.718 3.960 0.001 0.000 0.287 166 G HA3 -0.242 3.718 3.960 0.001 0.000 0.287 166 G C 0.060 174.922 174.900 -0.064 0.000 1.055 166 G CA 0.465 45.525 45.100 -0.066 0.000 0.922 166 G HN 0.290 nan 8.290 nan 0.000 0.503 167 T N 0.939 115.443 114.554 -0.083 0.000 2.841 167 T HA 0.583 4.934 4.350 0.001 0.000 0.283 167 T C -2.493 172.167 174.700 -0.066 0.000 1.000 167 T CA -1.105 60.953 62.100 -0.070 0.000 0.977 167 T CB 2.625 71.441 68.868 -0.086 0.000 0.979 167 T HN 0.034 nan 8.240 nan 0.000 0.446 168 P HA 0.104 nan 4.420 nan 0.000 0.264 168 P C 0.746 178.028 177.300 -0.030 0.000 1.183 168 P CA -0.145 62.939 63.100 -0.027 0.000 0.763 168 P CB 0.681 32.374 31.700 -0.011 0.000 0.807 169 K N 3.955 124.345 120.400 -0.016 0.000 2.113 169 K HA -0.256 4.064 4.320 0.001 0.000 0.208 169 K C 1.835 178.435 176.600 0.000 0.000 1.047 169 K CA 1.723 58.006 56.287 -0.006 0.000 0.928 169 K CB -0.120 32.407 32.500 0.046 0.000 0.716 169 K HN 0.281 nan 8.250 nan 0.000 0.446 170 K N 0.874 121.279 120.400 0.009 0.000 2.044 170 K HA -0.260 4.061 4.320 0.001 0.000 0.210 170 K C 2.046 178.651 176.600 0.009 0.000 1.049 170 K CA 2.093 58.387 56.287 0.011 0.000 0.927 170 K CB -0.100 32.405 32.500 0.009 0.000 0.713 170 K HN 0.260 nan 8.250 nan 0.000 0.443 171 E N 0.160 120.362 120.200 0.003 0.000 2.072 171 E HA -0.173 4.178 4.350 0.001 0.000 0.191 171 E C 2.051 178.638 176.600 -0.023 0.000 0.985 171 E CA 0.921 57.329 56.400 0.014 0.000 0.801 171 E CB 0.066 29.775 29.700 0.014 0.000 0.750 171 E HN 0.251 nan 8.360 nan 0.000 0.452 172 I N 2.159 122.688 120.570 -0.068 0.000 2.151 172 I HA -0.304 3.867 4.170 0.001 0.000 0.243 172 I C 2.088 178.110 176.117 -0.159 0.000 1.080 172 I CA 1.305 62.521 61.300 -0.139 0.000 1.339 172 I CB -1.370 36.535 38.000 -0.159 0.000 1.039 172 I HN 0.228 nan 8.210 nan 0.000 0.409 173 N N 0.608 119.263 118.700 -0.075 0.000 2.188 173 N HA -0.203 4.538 4.740 0.001 0.000 0.184 173 N C 1.925 177.499 175.510 0.106 0.000 1.018 173 N CA 0.969 54.030 53.050 0.019 0.000 0.858 173 N CB -0.316 38.257 38.487 0.142 0.000 0.989 173 N HN 0.303 nan 8.380 nan 0.000 0.426 174 R N 1.309 121.845 120.500 0.059 0.000 2.073 174 R HA -0.022 4.319 4.340 0.001 0.000 0.234 174 R C 1.845 178.207 176.300 0.103 0.000 1.134 174 R CA 1.349 57.503 56.100 0.090 0.000 0.952 174 R CB -0.869 29.487 30.300 0.092 0.000 0.850 174 R HN -0.017 nan 8.270 nan 0.000 0.433 175 V N 0.968 120.905 119.914 0.037 0.000 2.358 175 V HA -0.180 3.940 4.120 0.001 0.000 0.246 175 V C 2.437 178.457 176.094 -0.124 0.000 1.047 175 V CA 1.838 64.122 62.300 -0.026 0.000 1.035 175 V CB -0.512 31.215 31.823 -0.160 0.000 0.658 175 V HN 0.278 nan 8.190 nan 0.000 0.452 176 L N -1.454 119.589 121.223 -0.300 0.000 2.017 176 L HA -0.201 4.139 4.340 0.001 0.000 0.208 176 L C 2.554 179.140 176.870 -0.474 0.000 1.073 176 L CA 1.958 56.412 54.840 -0.644 0.000 0.745 176 L CB -0.682 40.496 42.059 -1.469 0.000 0.894 176 L HN 0.280 nan 8.230 nan 0.000 0.432 177 Y N -0.840 119.317 120.300 -0.239 0.000 2.274 177 Y HA -0.252 4.298 4.550 0.001 0.000 0.290 177 Y C 3.052 178.986 175.900 0.058 0.000 1.145 177 Y CA 1.641 59.767 58.100 0.044 0.000 1.203 177 Y CB -0.409 38.099 38.460 0.080 0.000 0.984 177 Y HN 0.146 nan 8.280 nan 0.000 0.533 178 S N -0.050 115.743 115.700 0.154 0.000 2.355 178 S HA -0.136 4.334 4.470 0.001 0.000 0.222 178 S C 1.938 176.591 174.600 0.087 0.000 1.031 178 S CA 1.157 59.431 58.200 0.123 0.000 0.993 178 S CB -0.468 62.811 63.200 0.131 0.000 0.859 178 S HN 0.437 nan 8.310 nan 0.000 0.453 179 L N 1.056 122.306 121.223 0.044 0.000 2.201 179 L HA 0.025 4.365 4.340 0.001 0.000 0.212 179 L C 2.906 179.817 176.870 0.068 0.000 1.105 179 L CA 0.968 55.830 54.840 0.038 0.000 0.775 179 L CB -0.714 41.344 42.059 -0.003 0.000 0.913 179 L HN 0.402 nan 8.230 nan 0.000 0.440 180 A N 0.329 123.208 122.820 0.099 0.000 1.930 180 A HA -0.228 4.092 4.320 0.001 0.000 0.217 180 A C 2.411 180.064 177.584 0.114 0.000 1.175 180 A CA 1.714 53.838 52.037 0.145 0.000 0.627 180 A CB -0.331 18.817 19.000 0.246 0.000 0.815 180 A HN 0.295 nan 8.150 nan 0.000 0.443 181 K N -0.016 120.456 120.400 0.119 0.000 2.097 181 K HA -0.072 4.248 4.320 0.001 0.000 0.205 181 K C 1.411 178.055 176.600 0.073 0.000 1.050 181 K CA 1.371 57.718 56.287 0.100 0.000 0.938 181 K CB -0.085 32.480 32.500 0.108 0.000 0.718 181 K HN 0.419 nan 8.250 nan 0.000 0.442 182 K N -0.639 119.802 120.400 0.069 0.000 2.487 182 K HA 0.073 4.394 4.320 0.001 0.000 0.192 182 K C 0.756 177.384 176.600 0.048 0.000 1.027 182 K CA 0.520 56.840 56.287 0.054 0.000 1.054 182 K CB 0.407 32.938 32.500 0.051 0.000 0.824 182 K HN 0.396 nan 8.250 nan 0.000 0.510 183 G N 2.009 110.841 108.800 0.054 0.000 2.166 183 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 183 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 183 G C 0.907 175.833 174.900 0.044 0.000 0.986 183 G CA 0.641 45.769 45.100 0.047 0.000 0.683 183 G HN 0.210 nan 8.290 nan 0.000 0.527 184 K N -0.761 119.667 120.400 0.046 0.000 2.103 184 K HA 0.211 4.532 4.320 0.001 0.000 0.204 184 K C 1.550 178.180 176.600 0.051 0.000 1.052 184 K CA 0.755 57.066 56.287 0.039 0.000 0.945 184 K CB 0.053 32.572 32.500 0.031 0.000 0.722 184 K HN 0.516 nan 8.250 nan 0.000 0.443 185 L N 0.226 121.492 121.223 0.072 0.000 2.298 185 L HA 0.364 4.704 4.340 0.001 0.000 0.268 185 L C -0.161 176.774 176.870 0.109 0.000 1.010 185 L CA -0.865 54.039 54.840 0.107 0.000 0.812 185 L CB 1.580 43.735 42.059 0.160 0.000 1.331 185 L HN -0.023 nan 8.230 nan 0.000 0.450 186 Q N 1.500 121.365 119.800 0.108 0.000 2.323 186 Q HA 0.316 4.657 4.340 0.001 0.000 0.271 186 Q C -1.325 174.639 176.000 -0.060 0.000 1.048 186 Q CA -0.731 55.090 55.803 0.030 0.000 0.792 186 Q CB 2.411 31.150 28.738 0.001 0.000 1.280 186 Q HN 0.406 nan 8.270 nan 0.000 0.441 187 K N 2.861 123.141 120.400 -0.199 0.000 2.172 187 K HA 0.238 4.559 4.320 0.001 0.000 0.276 187 K C -0.941 175.398 176.600 -0.435 0.000 1.013 187 K CA -0.208 55.717 56.287 -0.603 0.000 0.913 187 K CB 0.970 33.048 32.500 -0.702 0.000 1.055 187 K HN 0.579 nan 8.250 nan 0.000 0.461 188 E N 2.577 122.466 120.200 -0.519 0.000 2.102 188 E HA 0.206 4.557 4.350 0.001 0.000 0.263 188 E C -0.749 175.677 176.600 -0.291 0.000 0.894 188 E CA -0.691 55.525 56.400 -0.307 0.000 0.746 188 E CB 1.586 31.149 29.700 -0.229 0.000 1.129 188 E HN 0.723 nan 8.360 nan 0.000 0.416 189 A N 3.044 125.745 122.820 -0.198 0.000 2.603 189 A HA 0.366 4.687 4.320 0.001 0.000 0.235 189 A C 0.674 178.187 177.584 -0.118 0.000 1.035 189 A CA 1.143 53.097 52.037 -0.139 0.000 0.755 189 A CB 0.100 19.050 19.000 -0.084 0.000 0.954 189 A HN 0.761 nan 8.150 nan 0.000 0.511 190 G N -0.633 108.113 108.800 -0.090 0.000 2.316 190 G HA2 0.524 4.485 3.960 0.001 0.000 0.296 190 G HA3 0.524 4.485 3.960 0.001 0.000 0.296 190 G C -0.697 174.185 174.900 -0.030 0.000 1.399 190 G CA 0.204 45.267 45.100 -0.061 0.000 0.833 190 G HN 1.448 nan 8.290 nan 0.000 0.565 191 T N 1.987 116.534 114.554 -0.012 0.000 3.077 191 T HA 0.645 4.996 4.350 0.001 0.000 0.359 191 T C -1.891 172.815 174.700 0.010 0.000 1.108 191 T CA -0.721 61.383 62.100 0.008 0.000 1.170 191 T CB 0.561 69.433 68.868 0.007 0.000 1.045 191 T HN 0.697 nan 8.240 nan 0.000 0.505 192 P HA 0.544 nan 4.420 nan 0.000 0.276 192 P C -2.948 174.365 177.300 0.022 0.000 1.252 192 P CA -1.545 61.587 63.100 0.055 0.000 0.802 192 P CB 0.134 31.888 31.700 0.091 0.000 1.035 193 P HA 0.205 nan 4.420 nan 0.000 0.270 193 P C -0.512 176.617 177.300 -0.284 0.000 1.223 193 P CA 0.149 63.132 63.100 -0.194 0.000 0.785 193 P CB 0.395 31.947 31.700 -0.247 0.000 0.923 194 L N 1.041 121.947 121.223 -0.528 0.000 2.333 194 L HA 0.585 4.925 4.340 0.001 0.000 0.269 194 L C -0.784 175.642 176.870 -0.741 0.000 1.010 194 L CA -0.538 54.072 54.840 -0.383 0.000 0.818 194 L CB 1.427 43.382 42.059 -0.173 0.000 1.306 194 L HN 0.428 nan 8.230 nan 0.000 0.430 195 W N 1.859 123.143 121.300 -0.028 0.000 2.936 195 W HA 0.717 5.378 4.660 0.000 0.000 0.338 195 W C -0.751 175.765 176.519 -0.005 0.000 1.121 195 W CA -0.598 56.724 57.345 -0.038 0.000 1.209 195 W CB 1.705 31.129 29.460 -0.059 0.000 1.420 195 W HN 0.320 nan 8.180 nan 0.000 0.516 196 K N 0.527 121.054 120.400 0.212 0.000 2.660 196 K HA 0.543 4.863 4.320 0.001 0.000 0.285 196 K C -1.516 175.146 176.600 0.103 0.000 0.997 196 K CA -0.942 55.426 56.287 0.135 0.000 0.861 196 K CB 1.098 33.643 32.500 0.074 0.000 1.469 196 K HN 0.508 nan 8.250 nan 0.000 0.395 197 I N 2.089 122.707 120.570 0.079 0.000 2.396 197 I HA 0.256 4.427 4.170 0.001 0.000 0.289 197 I C 0.524 176.663 176.117 0.037 0.000 1.056 197 I CA -0.574 60.759 61.300 0.056 0.000 1.365 197 I CB 1.339 39.365 38.000 0.044 0.000 1.407 197 I HN 0.767 nan 8.210 nan 0.000 0.509 198 A N 6.796 129.635 122.820 0.031 0.000 2.407 198 A HA 0.471 4.791 4.320 0.001 0.000 0.248 198 A C 0.330 177.923 177.584 0.014 0.000 1.082 198 A CA -0.510 51.538 52.037 0.018 0.000 0.785 198 A CB 0.460 19.469 19.000 0.015 0.000 1.020 198 A HN 0.643 nan 8.150 nan 0.000 0.489 199 V N 0.000 119.919 119.914 0.008 0.000 2.409 199 V HA 0.000 4.121 4.120 0.001 0.000 0.244 199 V CA 0.000 62.303 62.300 0.006 0.000 1.235 199 V CB 0.000 31.825 31.823 0.003 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556