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 1c9b_1_B DATA FIRST_RESID 158 DATA SEQUENCE GSGIVPQLQN IVSTVNLGCK LDLKTIALRA RNAEYNPKRF AAVIMRIREP DATA SEQUENCE RTTALIFSSG KMVCTGAKSE EQSRLAARKY ARVVQKLGFP AKFLDFKIQN DATA SEQUENCE MVGSCDVKFP IRLEGLVLTH QQFSSYEPEL FPGLIYRMIK PRIVLLIFVS DATA SEQUENCE GKVVLTGAKV RAEIYEAFEN IYPILKGFRK 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 158 G HA2 0.000 nan 3.960 nan 0.000 0.244 158 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 158 G C 0.000 174.915 174.900 0.026 0.000 0.946 158 G CA 0.000 45.110 45.100 0.017 0.000 0.502 159 S N 0.379 116.050 115.700 -0.048 0.000 2.414 159 S HA 0.321 4.790 4.470 -0.001 0.000 0.227 159 S C 2.058 176.540 174.600 -0.196 0.000 1.022 159 S CA 1.295 59.333 58.200 -0.270 0.000 0.958 159 S CB -0.033 62.783 63.200 -0.641 0.000 0.797 159 S HN 2.734 nan 8.310 nan 0.000 0.493 160 G N 1.066 109.802 108.800 -0.107 0.000 2.143 160 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.248 160 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.248 160 G C -0.050 174.795 174.900 -0.092 0.000 0.991 160 G CA 0.371 45.427 45.100 -0.074 0.000 0.689 160 G HN 0.611 nan 8.290 nan 0.000 0.522 161 I N 0.540 121.044 120.570 -0.109 0.000 2.465 161 I HA 0.468 4.637 4.170 -0.001 0.000 0.291 161 I C 0.036 176.064 176.117 -0.148 0.000 1.014 161 I CA -1.230 60.005 61.300 -0.109 0.000 1.093 161 I CB 2.175 40.132 38.000 -0.071 0.000 1.267 161 I HN -0.127 nan 8.210 nan 0.000 0.431 162 V N 6.837 126.637 119.914 -0.190 0.000 2.370 162 V HA 0.334 4.453 4.120 -0.001 0.000 0.283 162 V C -2.122 173.844 176.094 -0.213 0.000 1.023 162 V CA -1.786 60.372 62.300 -0.236 0.000 0.857 162 V CB 1.165 32.852 31.823 -0.225 0.000 0.985 162 V HN 0.581 nan 8.190 nan 0.000 0.443 163 P HA 0.180 nan 4.420 nan 0.000 0.271 163 P C -0.850 176.448 177.300 -0.004 0.000 1.216 163 P CA -0.291 62.690 63.100 -0.198 0.000 0.771 163 P CB 0.739 32.300 31.700 -0.232 0.000 0.864 164 Q N 2.103 121.873 119.800 -0.051 0.000 2.279 164 Q HA 0.263 4.602 4.340 -0.001 0.000 0.256 164 Q C -0.048 175.950 176.000 -0.004 0.000 0.937 164 Q CA -0.858 54.939 55.803 -0.009 0.000 0.933 164 Q CB 0.671 29.391 28.738 -0.030 0.000 1.189 164 Q HN 0.379 nan 8.270 nan 0.000 0.417 165 L N 3.322 124.552 121.223 0.012 0.000 2.455 165 L HA -0.036 4.303 4.340 -0.001 0.000 0.272 165 L C 1.283 178.153 176.870 -0.001 0.000 1.174 165 L CA 0.950 55.787 54.840 -0.004 0.000 0.869 165 L CB 0.491 42.547 42.059 -0.005 0.000 1.130 165 L HN 0.547 nan 8.230 nan 0.000 0.474 166 Q N 2.234 122.033 119.800 -0.002 0.000 2.369 166 Q HA 0.248 4.587 4.340 -0.001 0.000 0.254 166 Q C 0.073 176.079 176.000 0.009 0.000 0.858 166 Q CA 0.280 56.084 55.803 0.003 0.000 0.961 166 Q CB 0.873 29.612 28.738 0.002 0.000 1.119 166 Q HN 0.755 nan 8.270 nan 0.000 0.538 167 N N -0.060 118.645 118.700 0.009 0.000 2.431 167 N HA 0.364 5.104 4.740 -0.001 0.000 0.275 167 N C -1.656 173.861 175.510 0.012 0.000 1.091 167 N CA -0.156 52.902 53.050 0.014 0.000 0.922 167 N CB 1.754 40.248 38.487 0.011 0.000 1.666 167 N HN -0.107 nan 8.380 nan 0.000 0.484 168 I N 2.365 122.949 120.570 0.023 0.000 2.545 168 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 168 I C -0.701 175.429 176.117 0.022 0.000 1.040 168 I CA -0.977 60.336 61.300 0.022 0.000 1.068 168 I CB 2.283 40.311 38.000 0.046 0.000 1.251 168 I HN 0.174 nan 8.210 nan 0.000 0.424 169 V N 4.486 124.398 119.914 -0.004 0.000 2.444 169 V HA 0.521 4.640 4.120 -0.001 0.000 0.294 169 V C -0.183 175.869 176.094 -0.071 0.000 1.022 169 V CA -0.377 61.910 62.300 -0.022 0.000 0.850 169 V CB 1.682 33.489 31.823 -0.026 0.000 0.992 169 V HN 0.897 nan 8.190 nan 0.000 0.426 170 S N 2.511 118.153 115.700 -0.097 0.000 2.599 170 S HA 0.917 5.387 4.470 -0.001 0.000 0.287 170 S C -0.380 174.065 174.600 -0.258 0.000 1.105 170 S CA -0.636 57.404 58.200 -0.267 0.000 0.899 170 S CB 2.337 65.297 63.200 -0.401 0.000 1.100 170 S HN 0.879 nan 8.310 nan 0.000 0.482 171 T N -1.833 112.491 114.554 -0.384 0.000 2.908 171 T HA 0.832 5.182 4.350 -0.001 0.000 0.290 171 T C -0.839 173.648 174.700 -0.355 0.000 1.034 171 T CA -0.860 61.074 62.100 -0.276 0.000 1.010 171 T CB 1.462 70.203 68.868 -0.212 0.000 1.068 171 T HN 1.344 nan 8.240 nan 0.000 0.481 172 V N 1.249 121.021 119.914 -0.236 0.000 3.048 172 V HA 0.565 4.684 4.120 -0.001 0.000 0.303 172 V C -1.508 174.466 176.094 -0.200 0.000 1.214 172 V CA -1.010 61.119 62.300 -0.284 0.000 0.984 172 V CB 2.188 33.727 31.823 -0.475 0.000 1.054 172 V HN 1.152 nan 8.190 nan 0.000 0.430 173 N N 4.992 123.584 118.700 -0.179 0.000 2.437 173 N HA 0.390 5.129 4.740 -0.001 0.000 0.259 173 N C 0.758 176.230 175.510 -0.063 0.000 0.983 173 N CA -0.646 52.345 53.050 -0.100 0.000 0.937 173 N CB 1.281 39.724 38.487 -0.074 0.000 1.122 173 N HN 0.748 nan 8.380 nan 0.000 0.499 174 L N 3.235 124.441 121.223 -0.029 0.000 2.465 174 L HA 0.038 4.378 4.340 -0.001 0.000 0.224 174 L C 1.826 178.717 176.870 0.034 0.000 1.145 174 L CA 0.932 55.784 54.840 0.020 0.000 0.834 174 L CB -0.671 41.396 42.059 0.014 0.000 0.944 174 L HN 0.976 nan 8.230 nan 0.000 0.451 175 G N -0.163 108.645 108.800 0.015 0.000 2.396 175 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.242 175 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.242 175 G C 0.477 175.396 174.900 0.031 0.000 1.069 175 G CA 0.257 45.372 45.100 0.024 0.000 0.633 175 G HN 0.509 nan 8.290 nan 0.000 0.517 176 C N 0.638 119.964 119.300 0.044 0.000 2.435 176 C HA 0.867 5.327 4.460 -0.001 0.000 0.333 176 C C 0.651 175.670 174.990 0.049 0.000 1.202 176 C CA -1.668 57.387 59.018 0.062 0.000 1.830 176 C CB 1.471 29.276 27.740 0.108 0.000 2.326 176 C HN 0.519 nan 8.230 nan 0.000 0.507 177 K N 1.564 121.998 120.400 0.057 0.000 2.276 177 K HA 0.544 4.863 4.320 -0.001 0.000 0.259 177 K C -0.462 176.176 176.600 0.062 0.000 1.001 177 K CA 0.094 56.406 56.287 0.042 0.000 0.927 177 K CB 0.424 32.951 32.500 0.045 0.000 0.969 177 K HN 0.647 nan 8.250 nan 0.000 0.490 178 L N 0.349 121.570 121.223 -0.003 0.000 2.283 178 L HA 0.344 4.683 4.340 -0.001 0.000 0.259 178 L C -0.824 176.043 176.870 -0.005 0.000 1.027 178 L CA -0.903 53.894 54.840 -0.071 0.000 0.828 178 L CB 1.891 43.758 42.059 -0.320 0.000 1.380 178 L HN 0.572 nan 8.230 nan 0.000 0.425 179 D N 0.110 120.531 120.400 0.035 0.000 2.438 179 D HA 0.313 4.952 4.640 -0.001 0.000 0.257 179 D C 0.709 176.956 176.300 -0.089 0.000 1.148 179 D CA -0.454 53.572 54.000 0.043 0.000 0.902 179 D CB 0.925 41.829 40.800 0.173 0.000 1.062 179 D HN 0.222 nan 8.370 nan 0.000 0.518 180 L N 3.019 124.079 121.223 -0.271 0.000 2.081 180 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 180 L C 1.989 178.581 176.870 -0.464 0.000 1.080 180 L CA 1.606 56.097 54.840 -0.581 0.000 0.754 180 L CB -1.088 40.248 42.059 -1.205 0.000 0.893 180 L HN 0.402 nan 8.230 nan 0.000 0.433 181 K N -0.079 120.216 120.400 -0.174 0.000 2.009 181 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 181 K C 2.108 178.741 176.600 0.055 0.000 1.049 181 K CA 1.896 58.231 56.287 0.079 0.000 0.929 181 K CB -1.561 31.026 32.500 0.145 0.000 0.714 181 K HN 0.559 nan 8.250 nan 0.000 0.440 182 T N -0.086 114.503 114.554 0.059 0.000 2.652 182 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 182 T C 2.019 176.771 174.700 0.086 0.000 1.039 182 T CA 1.427 63.583 62.100 0.093 0.000 1.153 182 T CB -0.726 68.234 68.868 0.153 0.000 0.863 182 T HN 0.116 nan 8.240 nan 0.000 0.428 183 I N 2.359 122.965 120.570 0.061 0.000 2.113 183 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 183 I C 3.284 179.400 176.117 -0.001 0.000 1.064 183 I CA 1.587 62.893 61.300 0.009 0.000 1.320 183 I CB -0.826 37.095 38.000 -0.132 0.000 1.028 183 I HN 0.402 nan 8.210 nan 0.000 0.406 184 A N 0.467 123.268 122.820 -0.032 0.000 1.892 184 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 184 A C 2.195 179.814 177.584 0.058 0.000 1.188 184 A CA 1.756 53.810 52.037 0.028 0.000 0.631 184 A CB -0.832 18.233 19.000 0.107 0.000 0.822 184 A HN 0.319 nan 8.150 nan 0.000 0.447 185 L N -0.538 120.723 121.223 0.063 0.000 1.961 185 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 185 L C 2.721 179.622 176.870 0.052 0.000 1.072 185 L CA 2.005 56.881 54.840 0.060 0.000 0.749 185 L CB -0.766 41.329 42.059 0.061 0.000 0.889 185 L HN 0.341 nan 8.230 nan 0.000 0.432 186 R N -0.663 119.870 120.500 0.056 0.000 2.062 186 R HA 0.035 4.375 4.340 -0.001 0.000 0.231 186 R C 0.920 177.251 176.300 0.051 0.000 1.136 186 R CA 0.808 56.940 56.100 0.054 0.000 0.948 186 R CB -0.591 29.749 30.300 0.067 0.000 0.845 186 R HN 0.372 nan 8.270 nan 0.000 0.430 187 A N 1.839 124.691 122.820 0.053 0.000 2.511 187 A HA 0.031 4.351 4.320 -0.001 0.000 0.242 187 A C 0.937 178.548 177.584 0.045 0.000 1.069 187 A CA -0.122 51.944 52.037 0.049 0.000 0.763 187 A CB 0.406 19.435 19.000 0.047 0.000 1.001 187 A HN 0.229 nan 8.150 nan 0.000 0.498 188 R N 1.965 122.490 120.500 0.041 0.000 2.070 188 R HA -0.067 4.273 4.340 -0.001 0.000 0.227 188 R C 0.214 176.539 176.300 0.042 0.000 1.147 188 R CA 1.213 57.335 56.100 0.037 0.000 0.924 188 R CB -0.566 29.753 30.300 0.031 0.000 0.827 188 R HN 0.758 nan 8.270 nan 0.000 0.431 189 N N 1.343 120.071 118.700 0.048 0.000 2.441 189 N HA 0.121 4.861 4.740 -0.001 0.000 0.225 189 N C -0.241 175.308 175.510 0.065 0.000 1.208 189 N CA 0.055 53.139 53.050 0.056 0.000 0.847 189 N CB 0.246 38.770 38.487 0.062 0.000 1.121 189 N HN 0.238 nan 8.380 nan 0.000 0.479 190 A N 0.497 123.351 122.820 0.056 0.000 2.298 190 A HA 0.647 4.966 4.320 -0.001 0.000 0.302 190 A C 0.153 177.772 177.584 0.058 0.000 1.177 190 A CA -0.397 51.671 52.037 0.051 0.000 0.912 190 A CB 1.198 20.221 19.000 0.037 0.000 1.331 190 A HN 0.304 nan 8.150 nan 0.000 0.504 191 E N -1.393 118.850 120.200 0.072 0.000 2.537 191 E HA 0.387 4.737 4.350 -0.001 0.000 0.301 191 E C -2.432 174.272 176.600 0.174 0.000 0.990 191 E CA -0.408 56.050 56.400 0.096 0.000 0.828 191 E CB 1.063 30.804 29.700 0.068 0.000 1.243 191 E HN 0.782 nan 8.360 nan 0.000 0.414 192 Y N 4.539 124.837 120.300 -0.003 0.000 2.287 192 Y HA 0.396 4.946 4.550 -0.001 0.000 0.325 192 Y C -1.664 174.233 175.900 -0.004 0.000 1.139 192 Y CA -0.793 57.299 58.100 -0.014 0.000 1.167 192 Y CB 1.301 39.743 38.460 -0.030 0.000 1.158 192 Y HN 0.563 nan 8.280 nan 0.000 0.434 193 N N 8.821 127.375 118.700 -0.243 0.000 2.762 193 N HA 0.318 5.057 4.740 -0.001 0.000 0.252 193 N C -2.223 173.072 175.510 -0.359 0.000 1.269 193 N CA -2.598 50.259 53.050 -0.322 0.000 0.799 193 N CB 1.388 39.806 38.487 -0.114 0.000 1.173 193 N HN 0.340 nan 8.380 nan 0.000 0.516 194 P HA -0.239 nan 4.420 nan 0.000 0.218 194 P C 1.046 178.251 177.300 -0.159 0.000 1.146 194 P CA 1.056 63.924 63.100 -0.387 0.000 0.820 194 P CB 0.581 32.020 31.700 -0.435 0.000 0.778 195 K N -0.070 120.242 120.400 -0.147 0.000 2.097 195 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 195 K C 2.436 179.025 176.600 -0.019 0.000 1.050 195 K CA 0.937 57.183 56.287 -0.067 0.000 0.938 195 K CB -0.108 32.354 32.500 -0.064 0.000 0.718 195 K HN 0.027 nan 8.250 nan 0.000 0.442 196 R N -1.326 119.168 120.500 -0.011 0.000 2.057 196 R HA 0.040 4.379 4.340 -0.001 0.000 0.224 196 R C -0.014 176.391 176.300 0.175 0.000 1.136 196 R CA 0.652 56.783 56.100 0.052 0.000 0.968 196 R CB 0.333 30.654 30.300 0.035 0.000 0.863 196 R HN 0.054 nan 8.270 nan 0.000 0.433 197 F N -1.502 118.418 119.950 -0.049 0.000 2.615 197 F HA 0.370 4.896 4.527 -0.001 0.000 0.312 197 F C -0.123 175.675 175.800 -0.003 0.000 1.119 197 F CA -0.750 57.239 58.000 -0.019 0.000 0.979 197 F CB 1.882 40.867 39.000 -0.024 0.000 1.266 197 F HN 0.003 nan 8.300 nan 0.000 0.444 198 A N 3.912 126.426 122.820 -0.510 0.000 2.263 198 A HA 0.545 4.864 4.320 -0.001 0.000 0.205 198 A C 0.390 177.660 177.584 -0.523 0.000 1.226 198 A CA 1.023 52.836 52.037 -0.372 0.000 0.810 198 A CB -0.924 17.948 19.000 -0.213 0.000 0.784 198 A HN 0.900 nan 8.150 nan 0.000 0.486 199 A N -1.469 120.866 122.820 -0.808 0.000 2.527 199 A HA 0.632 4.952 4.320 -0.001 0.000 0.293 199 A C -0.542 176.881 177.584 -0.268 0.000 1.117 199 A CA -0.465 51.094 52.037 -0.796 0.000 0.723 199 A CB 0.937 18.901 19.000 -1.727 0.000 1.313 199 A HN 0.296 nan 8.150 nan 0.000 0.411 200 V N 1.494 121.209 119.914 -0.332 0.000 2.583 200 V HA 0.248 4.368 4.120 -0.001 0.000 0.287 200 V C -0.138 175.899 176.094 -0.095 0.000 1.051 200 V CA 0.223 62.424 62.300 -0.165 0.000 1.010 200 V CB 0.916 32.582 31.823 -0.261 0.000 0.988 200 V HN 0.580 nan 8.190 nan 0.000 0.478 201 I N 5.989 126.561 120.570 0.003 0.000 2.330 201 I HA 0.440 4.609 4.170 -0.001 0.000 0.289 201 I C -0.052 176.065 176.117 -0.001 0.000 1.001 201 I CA 0.079 61.379 61.300 -0.001 0.000 1.193 201 I CB 1.154 39.177 38.000 0.040 0.000 1.345 201 I HN 0.528 nan 8.210 nan 0.000 0.461 202 M N 6.213 125.795 119.600 -0.029 0.000 2.602 202 M HA 0.589 5.069 4.480 -0.001 0.000 0.312 202 M C -1.164 175.224 176.300 0.146 0.000 1.181 202 M CA -0.624 54.716 55.300 0.066 0.000 0.910 202 M CB 2.379 35.047 32.600 0.113 0.000 1.723 202 M HN 0.479 nan 8.290 nan 0.000 0.459 203 R N 3.696 124.330 120.500 0.224 0.000 2.515 203 R HA 0.565 4.904 4.340 -0.001 0.000 0.291 203 R C -1.051 175.362 176.300 0.189 0.000 1.046 203 R CA -0.648 55.596 56.100 0.239 0.000 0.914 203 R CB 1.955 32.328 30.300 0.122 0.000 1.191 203 R HN 0.737 nan 8.270 nan 0.000 0.435 204 I N -1.008 119.662 120.570 0.166 0.000 2.577 204 I HA 0.508 4.677 4.170 -0.001 0.000 0.305 204 I C 0.480 176.610 176.117 0.021 0.000 0.986 204 I CA -0.873 60.423 61.300 -0.007 0.000 1.189 204 I CB 1.910 39.773 38.000 -0.230 0.000 1.355 204 I HN 0.397 nan 8.210 nan 0.000 0.476 205 R N 1.882 122.382 120.500 -0.001 0.000 2.276 205 R HA 0.257 4.596 4.340 -0.001 0.000 0.196 205 R C -0.472 175.827 176.300 -0.001 0.000 0.961 205 R CA 0.464 56.568 56.100 0.007 0.000 1.024 205 R CB -0.393 29.910 30.300 0.004 0.000 0.940 205 R HN 0.836 nan 8.270 nan 0.000 0.480 206 E N -0.186 120.002 120.200 -0.020 0.000 2.404 206 E HA 0.288 4.638 4.350 -0.001 0.000 0.298 206 E C -2.738 173.836 176.600 -0.043 0.000 0.908 206 E CA -1.921 54.466 56.400 -0.022 0.000 0.808 206 E CB 1.329 31.015 29.700 -0.023 0.000 1.380 206 E HN -0.160 nan 8.360 nan 0.000 0.392 207 P HA 0.048 nan 4.420 nan 0.000 0.267 207 P C -0.809 176.509 177.300 0.031 0.000 1.209 207 P CA -0.221 62.885 63.100 0.009 0.000 0.763 207 P CB 0.444 32.160 31.700 0.027 0.000 0.816 208 R N 2.881 123.402 120.500 0.034 0.000 2.507 208 R HA 0.133 4.472 4.340 -0.001 0.000 0.341 208 R C -0.337 176.011 176.300 0.079 0.000 0.960 208 R CA 1.074 57.202 56.100 0.048 0.000 1.032 208 R CB -0.534 29.787 30.300 0.035 0.000 0.933 208 R HN 0.492 nan 8.270 nan 0.000 0.418 209 T N 1.449 116.075 114.554 0.121 0.000 2.762 209 T HA 0.385 4.735 4.350 -0.001 0.000 0.301 209 T C -1.208 173.614 174.700 0.203 0.000 1.299 209 T CA -0.431 61.773 62.100 0.175 0.000 1.005 209 T CB 2.227 71.254 68.868 0.264 0.000 1.377 209 T HN 0.391 nan 8.240 nan 0.000 0.504 210 T N 1.182 115.822 114.554 0.143 0.000 2.952 210 T HA 0.752 5.101 4.350 -0.001 0.000 0.305 210 T C -1.145 173.479 174.700 -0.127 0.000 1.064 210 T CA -0.501 61.629 62.100 0.050 0.000 1.008 210 T CB 1.546 70.425 68.868 0.018 0.000 1.078 210 T HN 0.849 nan 8.240 nan 0.000 0.459 211 A N 2.872 125.475 122.820 -0.363 0.000 2.380 211 A HA 0.928 5.247 4.320 -0.001 0.000 0.315 211 A C -1.208 176.218 177.584 -0.265 0.000 1.101 211 A CA -0.761 50.963 52.037 -0.521 0.000 0.771 211 A CB 1.014 19.247 19.000 -1.277 0.000 1.287 211 A HN 0.791 nan 8.150 nan 0.000 0.436 212 L N 2.151 123.277 121.223 -0.162 0.000 2.318 212 L HA 0.460 4.799 4.340 -0.001 0.000 0.277 212 L C -1.201 175.585 176.870 -0.140 0.000 1.008 212 L CA -0.142 54.641 54.840 -0.095 0.000 0.846 212 L CB 1.081 43.206 42.059 0.111 0.000 1.220 212 L HN 0.558 nan 8.230 nan 0.000 0.423 213 I N 3.079 123.489 120.570 -0.267 0.000 2.339 213 I HA 0.370 4.540 4.170 -0.001 0.000 0.290 213 I C -0.451 175.441 176.117 -0.374 0.000 0.994 213 I CA -0.115 61.057 61.300 -0.213 0.000 1.191 213 I CB 1.158 39.040 38.000 -0.196 0.000 1.343 213 I HN 0.264 nan 8.210 nan 0.000 0.458 214 F N 3.112 122.969 119.950 -0.155 0.000 2.425 214 F HA 0.219 4.745 4.527 -0.001 0.000 0.331 214 F C 1.655 177.359 175.800 -0.159 0.000 1.085 214 F CA -0.437 57.464 58.000 -0.164 0.000 1.028 214 F CB 1.709 40.626 39.000 -0.139 0.000 1.177 214 F HN 0.544 nan 8.300 nan 0.000 0.487 215 S N -0.922 114.785 115.700 0.010 0.000 2.493 215 S HA -0.197 4.273 4.470 -0.001 0.000 0.243 215 S C 1.835 176.437 174.600 0.003 0.000 0.991 215 S CA 1.029 59.209 58.200 -0.033 0.000 0.957 215 S CB -0.819 62.365 63.200 -0.026 0.000 0.756 215 S HN 0.699 nan 8.310 nan 0.000 0.521 216 S N 0.756 116.480 115.700 0.041 0.000 2.481 216 S HA 0.358 4.827 4.470 -0.001 0.000 0.231 216 S C 1.747 176.345 174.600 -0.004 0.000 0.996 216 S CA 0.714 58.919 58.200 0.009 0.000 0.942 216 S CB -0.616 62.573 63.200 -0.018 0.000 0.768 216 S HN 1.326 nan 8.310 nan 0.000 0.520 217 G N 0.613 109.411 108.800 -0.002 0.000 2.218 217 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 217 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 217 G C -0.046 174.844 174.900 -0.016 0.000 0.994 217 G CA -0.093 44.993 45.100 -0.022 0.000 0.637 217 G HN 0.558 nan 8.290 nan 0.000 0.505 218 K N 0.736 121.134 120.400 -0.004 0.000 2.144 218 K HA 0.686 5.005 4.320 -0.001 0.000 0.270 218 K C 0.502 177.139 176.600 0.061 0.000 1.005 218 K CA 0.070 56.344 56.287 -0.022 0.000 0.932 218 K CB 1.067 33.514 32.500 -0.089 0.000 1.021 218 K HN 0.561 nan 8.250 nan 0.000 0.462 219 M N -1.063 118.550 119.600 0.023 0.000 2.631 219 M HA 0.558 5.037 4.480 -0.001 0.000 0.288 219 M C -1.358 174.956 176.300 0.023 0.000 1.260 219 M CA -1.090 54.251 55.300 0.068 0.000 0.842 219 M CB 1.879 34.477 32.600 -0.003 0.000 1.743 219 M HN 0.137 nan 8.290 nan 0.000 0.461 220 V N 1.080 121.019 119.914 0.042 0.000 2.540 220 V HA 0.540 4.659 4.120 -0.001 0.000 0.302 220 V C -1.018 175.051 176.094 -0.042 0.000 1.035 220 V CA -0.680 61.624 62.300 0.007 0.000 0.873 220 V CB 1.557 33.427 31.823 0.079 0.000 0.992 220 V HN 1.044 nan 8.190 nan 0.000 0.428 221 C N 5.282 124.568 119.300 -0.024 0.000 2.329 221 C HA 0.900 5.360 4.460 -0.001 0.000 0.329 221 C C 0.495 175.502 174.990 0.029 0.000 1.275 221 C CA 0.149 59.174 59.018 0.011 0.000 1.726 221 C CB 0.292 28.124 27.740 0.153 0.000 2.291 221 C HN 1.103 nan 8.230 nan 0.000 0.514 222 T N 1.769 116.342 114.554 0.031 0.000 2.906 222 T HA 0.727 5.076 4.350 -0.001 0.000 0.295 222 T C 0.654 175.389 174.700 0.058 0.000 1.061 222 T CA 0.367 62.488 62.100 0.034 0.000 1.000 222 T CB 1.408 70.282 68.868 0.010 0.000 1.103 222 T HN 2.185 nan 8.240 nan 0.000 0.486 223 G N 0.774 109.603 108.800 0.050 0.000 2.254 223 G HA2 0.079 4.038 3.960 -0.001 0.000 0.225 223 G HA3 0.079 4.038 3.960 -0.001 0.000 0.225 223 G C 0.519 175.454 174.900 0.059 0.000 1.003 223 G CA -0.045 45.086 45.100 0.052 0.000 0.622 223 G HN 1.642 nan 8.290 nan 0.000 0.507 224 A N 0.386 123.252 122.820 0.077 0.000 2.483 224 A HA 0.580 4.899 4.320 -0.001 0.000 0.238 224 A C 1.086 178.702 177.584 0.052 0.000 1.070 224 A CA 1.036 53.118 52.037 0.075 0.000 0.770 224 A CB 0.233 19.295 19.000 0.102 0.000 1.008 224 A HN 0.353 nan 8.150 nan 0.000 0.497 225 K N 0.533 120.958 120.400 0.043 0.000 2.437 225 K HA 0.177 4.496 4.320 -0.001 0.000 0.205 225 K C -0.049 176.569 176.600 0.030 0.000 1.026 225 K CA 0.675 56.980 56.287 0.030 0.000 1.153 225 K CB 0.011 32.525 32.500 0.022 0.000 0.863 225 K HN 0.781 nan 8.250 nan 0.000 0.502 226 S N -0.333 115.392 115.700 0.042 0.000 2.552 226 S HA 0.082 4.551 4.470 -0.001 0.000 0.272 226 S C 0.732 175.372 174.600 0.066 0.000 1.150 226 S CA -0.816 57.409 58.200 0.042 0.000 0.849 226 S CB 1.504 64.725 63.200 0.035 0.000 1.113 226 S HN 0.166 nan 8.310 nan 0.000 0.458 227 E N 1.986 122.227 120.200 0.069 0.000 2.085 227 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 227 E C 1.449 178.116 176.600 0.112 0.000 0.994 227 E CA 1.384 57.853 56.400 0.115 0.000 0.801 227 E CB -0.504 29.256 29.700 0.100 0.000 0.743 227 E HN 0.807 nan 8.360 nan 0.000 0.453 228 E N 1.258 121.492 120.200 0.056 0.000 2.038 228 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 228 E C 2.112 178.720 176.600 0.014 0.000 1.000 228 E CA 1.244 57.653 56.400 0.015 0.000 0.803 228 E CB 0.011 29.717 29.700 0.010 0.000 0.750 228 E HN 0.249 nan 8.360 nan 0.000 0.448 229 Q N 0.247 120.069 119.800 0.037 0.000 2.167 229 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 229 Q C 2.261 178.312 176.000 0.086 0.000 0.970 229 Q CA 1.222 57.050 55.803 0.043 0.000 0.855 229 Q CB -0.410 28.352 28.738 0.041 0.000 0.911 229 Q HN 0.192 nan 8.270 nan 0.000 0.438 230 S N 0.379 116.162 115.700 0.138 0.000 2.383 230 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 230 S C 1.930 176.712 174.600 0.303 0.000 1.026 230 S CA 0.814 59.154 58.200 0.233 0.000 0.981 230 S CB 0.047 63.408 63.200 0.269 0.000 0.818 230 S HN 0.276 nan 8.310 nan 0.000 0.472 231 R N 0.300 120.888 120.500 0.148 0.000 2.090 231 R HA 0.080 4.419 4.340 -0.001 0.000 0.228 231 R C 2.376 178.626 176.300 -0.084 0.000 1.110 231 R CA 0.970 56.920 56.100 -0.249 0.000 0.973 231 R CB -0.387 29.546 30.300 -0.612 0.000 0.869 231 R HN 0.425 nan 8.270 nan 0.000 0.440 232 L N 0.393 121.587 121.223 -0.049 0.000 1.994 232 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 232 L C 2.368 179.228 176.870 -0.016 0.000 1.071 232 L CA 1.832 56.634 54.840 -0.064 0.000 0.745 232 L CB -0.676 41.352 42.059 -0.052 0.000 0.892 232 L HN 0.290 nan 8.230 nan 0.000 0.431 233 A N -0.175 122.675 122.820 0.049 0.000 1.883 233 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 233 A C 2.456 180.153 177.584 0.189 0.000 1.186 233 A CA 1.865 53.930 52.037 0.047 0.000 0.624 233 A CB -0.864 18.231 19.000 0.158 0.000 0.822 233 A HN 0.563 nan 8.150 nan 0.000 0.444 234 A N -0.258 122.794 122.820 0.385 0.000 1.917 234 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 234 A C 2.273 180.213 177.584 0.593 0.000 1.182 234 A CA 1.763 54.148 52.037 0.580 0.000 0.633 234 A CB -0.501 18.931 19.000 0.720 0.000 0.819 234 A HN 0.581 nan 8.150 nan 0.000 0.448 235 R N -0.550 120.129 120.500 0.299 0.000 2.073 235 R HA -0.050 4.290 4.340 -0.001 0.000 0.229 235 R C 2.178 178.483 176.300 0.009 0.000 1.120 235 R CA 1.345 57.434 56.100 -0.017 0.000 0.967 235 R CB -0.296 29.750 30.300 -0.423 0.000 0.862 235 R HN 0.511 nan 8.270 nan 0.000 0.436 236 K N -0.122 120.244 120.400 -0.057 0.000 2.103 236 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 236 K C 1.971 178.500 176.600 -0.120 0.000 1.048 236 K CA 1.482 57.687 56.287 -0.136 0.000 0.930 236 K CB -0.183 32.172 32.500 -0.242 0.000 0.716 236 K HN 0.158 nan 8.250 nan 0.000 0.444 237 Y N 0.789 121.139 120.300 0.083 0.000 2.145 237 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 237 Y C 2.516 178.465 175.900 0.081 0.000 1.145 237 Y CA 1.178 59.323 58.100 0.076 0.000 1.148 237 Y CB -0.764 37.751 38.460 0.091 0.000 0.981 237 Y HN 0.069 nan 8.280 nan 0.000 0.507 238 A N 0.085 123.081 122.820 0.293 0.000 1.978 238 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 238 A C 2.262 179.931 177.584 0.143 0.000 1.170 238 A CA 1.990 54.170 52.037 0.239 0.000 0.636 238 A CB -0.702 18.530 19.000 0.386 0.000 0.810 238 A HN 0.454 nan 8.150 nan 0.000 0.448 239 R N 0.159 120.714 120.500 0.091 0.000 2.061 239 R HA -0.098 4.242 4.340 -0.001 0.000 0.230 239 R C 2.100 178.436 176.300 0.060 0.000 1.140 239 R CA 2.195 58.325 56.100 0.050 0.000 0.940 239 R CB -1.021 29.279 30.300 -0.000 0.000 0.839 239 R HN 0.526 nan 8.270 nan 0.000 0.429 240 V N -0.249 119.696 119.914 0.052 0.000 2.380 240 V HA -0.191 3.928 4.120 -0.001 0.000 0.251 240 V C 1.945 178.091 176.094 0.087 0.000 1.063 240 V CA 2.198 64.534 62.300 0.061 0.000 1.055 240 V CB -0.576 31.280 31.823 0.056 0.000 0.657 240 V HN 0.243 nan 8.190 nan 0.000 0.455 241 V N 0.107 120.068 119.914 0.079 0.000 2.295 241 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 241 V C 2.743 178.947 176.094 0.183 0.000 1.049 241 V CA 2.632 64.958 62.300 0.043 0.000 1.024 241 V CB -0.789 30.995 31.823 -0.066 0.000 0.648 241 V HN 0.701 nan 8.190 nan 0.000 0.447 242 Q N -0.002 119.889 119.800 0.151 0.000 2.030 242 Q HA -0.295 4.045 4.340 -0.001 0.000 0.204 242 Q C 2.387 178.479 176.000 0.153 0.000 0.986 242 Q CA 2.132 58.033 55.803 0.164 0.000 0.843 242 Q CB -0.198 28.603 28.738 0.105 0.000 0.904 242 Q HN 0.511 nan 8.270 nan 0.000 0.420 243 K N 0.072 120.539 120.400 0.111 0.000 2.360 243 K HA -0.093 4.226 4.320 -0.001 0.000 0.201 243 K C 1.317 177.976 176.600 0.099 0.000 1.046 243 K CA 0.600 56.937 56.287 0.082 0.000 0.940 243 K CB 0.045 32.578 32.500 0.056 0.000 0.748 243 K HN 0.286 nan 8.250 nan 0.000 0.465 244 L N 0.041 121.370 121.223 0.177 0.000 2.629 244 L HA 0.147 4.487 4.340 -0.001 0.000 0.230 244 L C 0.485 177.421 176.870 0.110 0.000 1.151 244 L CA 0.179 55.135 54.840 0.194 0.000 0.924 244 L CB 0.317 42.570 42.059 0.324 0.000 1.137 244 L HN 0.346 nan 8.230 nan 0.000 0.457 245 G N 0.460 109.308 108.800 0.079 0.000 2.370 245 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.268 245 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.268 245 G C -0.517 174.226 174.900 -0.263 0.000 1.122 245 G CA -0.482 44.554 45.100 -0.107 0.000 0.963 245 G HN 0.163 nan 8.290 nan 0.000 0.500 246 F N -1.090 118.869 119.950 0.015 0.000 2.565 246 F HA 0.562 5.089 4.527 -0.001 0.000 0.313 246 F C -1.933 173.881 175.800 0.023 0.000 1.091 246 F CA -2.767 55.243 58.000 0.016 0.000 0.915 246 F CB 2.181 41.191 39.000 0.016 0.000 1.208 246 F HN -0.114 nan 8.300 nan 0.000 0.453 247 P HA 0.068 nan 4.420 nan 0.000 0.277 247 P C -0.334 177.043 177.300 0.128 0.000 1.617 247 P CA 0.062 63.237 63.100 0.126 0.000 0.829 247 P CB -0.556 31.200 31.700 0.094 0.000 1.774 248 A N 1.193 124.103 122.820 0.150 0.000 2.524 248 A HA 0.158 4.477 4.320 -0.001 0.000 0.250 248 A C 0.874 178.531 177.584 0.123 0.000 1.078 248 A CA 0.353 52.465 52.037 0.126 0.000 0.761 248 A CB 0.198 19.274 19.000 0.127 0.000 1.012 248 A HN 0.058 nan 8.150 nan 0.000 0.500 249 K N 0.538 121.013 120.400 0.125 0.000 2.512 249 K HA 0.590 4.910 4.320 -0.001 0.000 0.272 249 K C -1.177 175.572 176.600 0.248 0.000 1.033 249 K CA -0.371 56.005 56.287 0.148 0.000 1.096 249 K CB 0.710 33.274 32.500 0.107 0.000 1.498 249 K HN 0.615 nan 8.250 nan 0.000 0.629 250 F N 1.555 121.535 119.950 0.050 0.000 2.706 250 F HA 0.298 4.824 4.527 -0.001 0.000 0.365 250 F C -1.189 174.657 175.800 0.076 0.000 1.469 250 F CA -0.381 57.660 58.000 0.068 0.000 1.110 250 F CB 0.158 39.189 39.000 0.052 0.000 1.893 250 F HN 0.153 nan 8.300 nan 0.000 0.573 251 L N 2.250 123.492 121.223 0.030 0.000 2.375 251 L HA 0.333 4.672 4.340 -0.001 0.000 0.271 251 L C 0.350 177.194 176.870 -0.043 0.000 1.107 251 L CA -0.682 54.170 54.840 0.020 0.000 0.806 251 L CB 0.453 42.521 42.059 0.016 0.000 1.146 251 L HN 0.268 nan 8.230 nan 0.000 0.447 252 D N 1.456 121.863 120.400 0.010 0.000 2.704 252 D HA -0.280 4.359 4.640 -0.001 0.000 0.232 252 D C -0.295 175.989 176.300 -0.026 0.000 1.183 252 D CA 0.790 54.789 54.000 -0.001 0.000 0.647 252 D CB -0.800 39.977 40.800 -0.037 0.000 1.013 252 D HN 0.313 nan 8.370 nan 0.000 0.415 253 F N 1.201 121.065 119.950 -0.143 0.000 2.572 253 F HA 0.186 4.713 4.527 -0.001 0.000 0.370 253 F C 0.601 176.366 175.800 -0.059 0.000 1.103 253 F CA 0.425 58.323 58.000 -0.171 0.000 1.286 253 F CB 0.581 39.532 39.000 -0.082 0.000 1.105 253 F HN -0.069 nan 8.300 nan 0.000 0.583 254 K N 7.530 127.445 120.400 -0.808 0.000 2.543 254 K HA 0.362 4.681 4.320 -0.001 0.000 0.255 254 K C -1.538 174.701 176.600 -0.602 0.000 0.934 254 K CA -0.807 55.186 56.287 -0.489 0.000 0.810 254 K CB 1.324 33.683 32.500 -0.234 0.000 1.315 254 K HN 0.576 nan 8.250 nan 0.000 0.433 255 I N 4.625 125.009 120.570 -0.310 0.000 2.416 255 I HA 0.040 4.210 4.170 -0.001 0.000 0.288 255 I C 0.989 177.018 176.117 -0.148 0.000 1.051 255 I CA 0.005 61.187 61.300 -0.196 0.000 1.375 255 I CB 1.450 39.424 38.000 -0.044 0.000 1.407 255 I HN 0.703 nan 8.210 nan 0.000 0.516 256 Q N 4.453 124.170 119.800 -0.138 0.000 2.394 256 Q HA 0.206 4.545 4.340 -0.001 0.000 0.218 256 Q C 0.356 176.317 176.000 -0.065 0.000 0.907 256 Q CA 0.486 56.228 55.803 -0.101 0.000 0.919 256 Q CB 0.937 29.610 28.738 -0.108 0.000 1.051 256 Q HN 0.720 nan 8.270 nan 0.000 0.538 257 N N -0.450 118.217 118.700 -0.054 0.000 2.504 257 N HA 0.371 5.111 4.740 -0.001 0.000 0.268 257 N C -1.562 173.931 175.510 -0.029 0.000 1.184 257 N CA -0.084 52.944 53.050 -0.037 0.000 0.875 257 N CB 1.603 40.072 38.487 -0.030 0.000 1.630 257 N HN -0.126 nan 8.380 nan 0.000 0.486 258 M N 2.275 121.858 119.600 -0.028 0.000 2.457 258 M HA 0.448 4.927 4.480 -0.001 0.000 0.300 258 M C -1.113 175.173 176.300 -0.024 0.000 1.141 258 M CA -0.947 54.336 55.300 -0.028 0.000 0.901 258 M CB 2.438 35.009 32.600 -0.048 0.000 1.687 258 M HN 0.113 nan 8.290 nan 0.000 0.449 259 V N 1.372 121.277 119.914 -0.016 0.000 2.495 259 V HA 0.890 5.009 4.120 -0.001 0.000 0.298 259 V C 0.125 176.212 176.094 -0.012 0.000 1.031 259 V CA -0.450 61.846 62.300 -0.006 0.000 0.871 259 V CB 1.949 33.776 31.823 0.005 0.000 0.988 259 V HN 1.030 nan 8.190 nan 0.000 0.432 260 G N 2.393 111.188 108.800 -0.009 0.000 2.569 260 G HA2 0.824 4.784 3.960 -0.001 0.000 0.300 260 G HA3 0.824 4.784 3.960 -0.001 0.000 0.300 260 G C -0.820 174.071 174.900 -0.016 0.000 1.269 260 G CA -0.227 44.862 45.100 -0.019 0.000 0.959 260 G HN 1.029 nan 8.290 nan 0.000 0.478 261 S N -2.072 113.601 115.700 -0.044 0.000 2.570 261 S HA 0.798 5.268 4.470 -0.001 0.000 0.270 261 S C -0.404 174.120 174.600 -0.127 0.000 1.149 261 S CA -0.174 57.996 58.200 -0.050 0.000 0.837 261 S CB 1.160 64.353 63.200 -0.012 0.000 1.124 261 S HN 2.225 nan 8.310 nan 0.000 0.465 262 C N -0.136 119.074 119.300 -0.149 0.000 3.259 262 C HA 0.834 5.293 4.460 -0.001 0.000 0.344 262 C C -2.040 172.872 174.990 -0.131 0.000 1.401 262 C CA -0.694 58.194 59.018 -0.216 0.000 1.219 262 C CB 0.731 28.185 27.740 -0.476 0.000 1.521 262 C HN 0.983 nan 8.230 nan 0.000 0.455 263 D N 0.605 120.934 120.400 -0.117 0.000 2.481 263 D HA 0.420 5.059 4.640 -0.001 0.000 0.246 263 D C 0.945 177.221 176.300 -0.040 0.000 1.109 263 D CA -0.190 53.776 54.000 -0.058 0.000 0.845 263 D CB 2.136 42.906 40.800 -0.050 0.000 1.160 263 D HN 1.156 nan 8.370 nan 0.000 0.534 264 V N 1.991 121.882 119.914 -0.039 0.000 3.305 264 V HA 0.069 4.189 4.120 -0.001 0.000 0.269 264 V C 1.050 177.033 176.094 -0.185 0.000 1.157 264 V CA 0.570 62.845 62.300 -0.042 0.000 1.157 264 V CB -0.858 30.834 31.823 -0.217 0.000 0.772 264 V HN 0.732 nan 8.190 nan 0.000 0.498 265 K N -0.390 119.918 120.400 -0.154 0.000 3.391 265 K HA -0.177 4.142 4.320 -0.001 0.000 0.307 265 K C -0.305 176.330 176.600 0.058 0.000 1.304 265 K CA 1.428 57.699 56.287 -0.026 0.000 0.904 265 K CB -1.926 30.622 32.500 0.080 0.000 1.293 265 K HN 1.011 nan 8.250 nan 0.000 0.470 266 F N -2.697 117.310 119.950 0.096 0.000 2.641 266 F HA 0.681 5.207 4.527 -0.001 0.000 0.308 266 F C -2.934 172.906 175.800 0.068 0.000 1.105 266 F CA -2.909 55.134 58.000 0.071 0.000 0.964 266 F CB 0.880 39.918 39.000 0.063 0.000 1.294 266 F HN -0.278 nan 8.300 nan 0.000 0.442 267 P HA 0.305 nan 4.420 nan 0.000 0.269 267 P C -0.642 176.831 177.300 0.288 0.000 1.209 267 P CA 0.177 63.397 63.100 0.201 0.000 0.776 267 P CB 1.551 33.340 31.700 0.149 0.000 0.876 268 I N 2.630 123.301 120.570 0.168 0.000 2.493 268 I HA 0.349 4.519 4.170 -0.001 0.000 0.298 268 I C 1.109 177.274 176.117 0.080 0.000 0.998 268 I CA -0.987 60.413 61.300 0.166 0.000 1.137 268 I CB 2.036 40.086 38.000 0.083 0.000 1.310 268 I HN 0.128 nan 8.210 nan 0.000 0.445 269 R N 5.332 125.890 120.500 0.097 0.000 2.870 269 R HA 0.295 4.635 4.340 -0.001 0.000 0.254 269 R C 0.965 177.187 176.300 -0.130 0.000 1.392 269 R CA -0.241 55.881 56.100 0.037 0.000 1.322 269 R CB 0.228 30.610 30.300 0.138 0.000 1.205 269 R HN 0.676 nan 8.270 nan 0.000 0.597 270 L N 1.208 122.307 121.223 -0.207 0.000 2.081 270 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 270 L C 1.544 178.240 176.870 -0.289 0.000 1.080 270 L CA 1.472 56.060 54.840 -0.420 0.000 0.754 270 L CB -0.229 41.326 42.059 -0.840 0.000 0.893 270 L HN 0.444 nan 8.230 nan 0.000 0.433 271 E N 0.481 120.644 120.200 -0.061 0.000 2.070 271 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 271 E C 2.243 178.821 176.600 -0.036 0.000 1.004 271 E CA 1.422 57.862 56.400 0.068 0.000 0.805 271 E CB -0.632 29.128 29.700 0.100 0.000 0.744 271 E HN 0.501 nan 8.360 nan 0.000 0.451 272 G N 0.876 109.599 108.800 -0.129 0.000 2.404 272 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.215 272 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.215 272 G C 1.493 175.956 174.900 -0.727 0.000 1.174 272 G CA 0.442 45.442 45.100 -0.167 0.000 0.780 272 G HN 0.196 nan 8.290 nan 0.000 0.537 273 L N 0.549 120.934 121.223 -1.397 0.000 2.079 273 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 273 L C 2.793 179.519 176.870 -0.239 0.000 1.081 273 L CA 1.343 55.520 54.840 -1.106 0.000 0.752 273 L CB -0.245 41.368 42.059 -0.744 0.000 0.896 273 L HN 0.186 nan 8.230 nan 0.000 0.433 274 V N -0.322 119.501 119.914 -0.153 0.000 2.667 274 V HA -0.237 3.882 4.120 -0.001 0.000 0.252 274 V C 2.334 178.460 176.094 0.054 0.000 1.065 274 V CA 1.272 63.587 62.300 0.026 0.000 1.083 274 V CB 0.180 32.073 31.823 0.115 0.000 0.692 274 V HN 0.398 nan 8.190 nan 0.000 0.468 275 L N 0.677 121.921 121.223 0.035 0.000 1.988 275 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 275 L C 2.801 179.720 176.870 0.082 0.000 1.071 275 L CA 3.006 57.884 54.840 0.064 0.000 0.744 275 L CB -0.874 41.235 42.059 0.084 0.000 0.893 275 L HN 0.597 nan 8.230 nan 0.000 0.433 276 T N -4.816 109.832 114.554 0.156 0.000 3.023 276 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 276 T C 1.096 175.761 174.700 -0.057 0.000 1.093 276 T CA 1.179 63.342 62.100 0.105 0.000 1.129 276 T CB -0.538 68.475 68.868 0.241 0.000 0.899 276 T HN 0.474 nan 8.240 nan 0.000 0.491 277 H N 1.165 120.321 119.070 0.143 0.000 2.486 277 H HA 0.307 4.863 4.556 -0.001 0.000 0.284 277 H C 1.919 177.258 175.328 0.018 0.000 1.103 277 H CA -0.360 55.795 56.048 0.179 0.000 1.089 277 H CB 0.079 30.059 29.762 0.362 0.000 1.603 277 H HN 0.548 nan 8.280 nan 0.000 0.557 278 Q N 0.404 120.220 119.800 0.027 0.000 2.197 278 Q HA -0.373 3.966 4.340 -0.001 0.000 0.211 278 Q C 1.813 177.715 176.000 -0.164 0.000 0.993 278 Q CA 1.937 57.714 55.803 -0.044 0.000 0.883 278 Q CB -0.183 28.526 28.738 -0.049 0.000 0.916 278 Q HN 0.571 nan 8.270 nan 0.000 0.418 279 Q N 0.132 119.728 119.800 -0.340 0.000 2.197 279 Q HA -0.185 4.154 4.340 -0.001 0.000 0.207 279 Q C 0.825 176.378 176.000 -0.745 0.000 0.984 279 Q CA 1.746 57.157 55.803 -0.653 0.000 0.869 279 Q CB 0.086 28.172 28.738 -1.087 0.000 0.906 279 Q HN 0.573 nan 8.270 nan 0.000 0.426 280 F N -1.503 118.339 119.950 -0.179 0.000 2.746 280 F HA 0.331 4.858 4.527 -0.000 0.000 0.313 280 F C 0.599 176.157 175.800 -0.402 0.000 1.095 280 F CA -0.529 57.247 58.000 -0.375 0.000 1.224 280 F CB 0.610 39.157 39.000 -0.755 0.000 1.060 280 F HN -0.226 nan 8.300 nan 0.000 0.584 281 S N -0.285 115.363 115.700 -0.087 0.000 2.687 281 S HA 0.601 5.070 4.470 -0.001 0.000 0.283 281 S C -0.155 174.453 174.600 0.014 0.000 1.170 281 S CA -0.646 57.541 58.200 -0.022 0.000 1.008 281 S CB 1.744 64.981 63.200 0.061 0.000 1.026 281 S HN 0.041 nan 8.310 nan 0.000 0.541 282 S N 1.329 117.067 115.700 0.063 0.000 2.706 282 S HA 0.429 4.898 4.470 -0.001 0.000 0.270 282 S C -1.815 172.897 174.600 0.186 0.000 1.163 282 S CA -0.571 57.682 58.200 0.087 0.000 1.042 282 S CB 0.410 63.642 63.200 0.055 0.000 1.079 282 S HN 0.749 nan 8.310 nan 0.000 0.474 283 Y N 3.944 124.254 120.300 0.017 0.000 2.594 283 Y HA 0.497 5.047 4.550 -0.001 0.000 0.338 283 Y C -0.828 175.088 175.900 0.027 0.000 1.019 283 Y CA -0.563 57.551 58.100 0.024 0.000 1.306 283 Y CB 0.643 39.103 38.460 0.000 0.000 1.094 283 Y HN 0.509 nan 8.280 nan 0.000 0.534 284 E N 7.079 127.240 120.200 -0.065 0.000 2.255 284 E HA 0.215 4.565 4.350 -0.001 0.000 0.245 284 E C -2.268 174.239 176.600 -0.156 0.000 0.909 284 E CA -2.112 54.188 56.400 -0.166 0.000 0.747 284 E CB 1.780 31.457 29.700 -0.037 0.000 1.215 284 E HN 0.575 nan 8.360 nan 0.000 0.424 285 P HA -0.196 nan 4.420 nan 0.000 0.218 285 P C 0.713 177.978 177.300 -0.058 0.000 1.146 285 P CA 1.353 64.351 63.100 -0.170 0.000 0.820 285 P CB 0.423 31.991 31.700 -0.220 0.000 0.778 286 E N -1.788 118.381 120.200 -0.051 0.000 2.358 286 E HA -0.058 4.291 4.350 -0.001 0.000 0.195 286 E C 1.349 177.967 176.600 0.030 0.000 1.010 286 E CA 0.504 56.896 56.400 -0.012 0.000 0.856 286 E CB -0.257 29.433 29.700 -0.018 0.000 0.795 286 E HN 0.197 nan 8.360 nan 0.000 0.504 287 L N -0.889 120.369 121.223 0.058 0.000 2.388 287 L HA 0.276 4.615 4.340 -0.001 0.000 0.209 287 L C -0.198 176.829 176.870 0.263 0.000 1.061 287 L CA 0.716 55.629 54.840 0.121 0.000 0.834 287 L CB 0.484 42.601 42.059 0.097 0.000 1.029 287 L HN -0.012 nan 8.230 nan 0.000 0.473 288 F N -0.123 119.861 119.950 0.057 0.000 2.652 288 F HA 0.338 4.864 4.527 -0.001 0.000 0.320 288 F C -2.071 173.825 175.800 0.160 0.000 1.115 288 F CA -1.549 56.515 58.000 0.107 0.000 1.053 288 F CB 1.208 40.274 39.000 0.109 0.000 1.297 288 F HN -0.215 nan 8.300 nan 0.000 0.471 289 P HA 0.141 nan 4.420 nan 0.000 0.234 289 P C 0.342 177.648 177.300 0.010 0.000 1.167 289 P CA 0.741 63.749 63.100 -0.154 0.000 0.763 289 P CB 0.285 31.874 31.700 -0.184 0.000 0.835 290 G N 0.127 108.841 108.800 -0.144 0.000 2.432 290 G HA2 0.504 4.463 3.960 -0.001 0.000 0.331 290 G HA3 0.504 4.463 3.960 -0.001 0.000 0.331 290 G C -1.409 173.527 174.900 0.059 0.000 1.170 290 G CA -0.745 44.244 45.100 -0.186 0.000 0.943 290 G HN 0.199 nan 8.290 nan 0.000 0.483 291 L N 1.291 122.386 121.223 -0.213 0.000 2.331 291 L HA 0.490 4.829 4.340 -0.001 0.000 0.278 291 L C -0.241 176.616 176.870 -0.022 0.000 1.106 291 L CA -0.580 54.206 54.840 -0.090 0.000 0.824 291 L CB 0.453 42.339 42.059 -0.289 0.000 1.142 291 L HN 0.323 nan 8.230 nan 0.000 0.443 292 I N 5.805 126.420 120.570 0.075 0.000 2.297 292 I HA 0.121 4.291 4.170 -0.001 0.000 0.291 292 I C -1.012 175.157 176.117 0.087 0.000 1.033 292 I CA -0.339 60.997 61.300 0.059 0.000 1.253 292 I CB 0.560 38.583 38.000 0.038 0.000 1.396 292 I HN 0.515 nan 8.210 nan 0.000 0.476 293 Y N 7.006 127.301 120.300 -0.008 0.000 2.353 293 Y HA 0.398 4.948 4.550 -0.001 0.000 0.340 293 Y C 0.047 175.967 175.900 0.033 0.000 0.972 293 Y CA -0.666 57.447 58.100 0.022 0.000 1.157 293 Y CB 0.669 39.112 38.460 -0.028 0.000 1.157 293 Y HN 0.418 nan 8.280 nan 0.000 0.495 294 R N 7.169 127.645 120.500 -0.041 0.000 2.369 294 R HA 0.259 4.599 4.340 -0.001 0.000 0.310 294 R C -0.404 175.924 176.300 0.045 0.000 1.141 294 R CA -0.502 55.626 56.100 0.047 0.000 1.116 294 R CB 0.773 31.093 30.300 0.032 0.000 1.135 294 R HN 0.714 nan 8.270 nan 0.000 0.529 295 M N 3.285 122.985 119.600 0.167 0.000 2.238 295 M HA 0.068 4.548 4.480 -0.001 0.000 0.347 295 M C 0.728 177.058 176.300 0.050 0.000 1.173 295 M CA 0.073 55.441 55.300 0.114 0.000 1.147 295 M CB 0.658 33.357 32.600 0.165 0.000 1.547 295 M HN 0.508 nan 8.290 nan 0.000 0.455 296 I N 2.545 123.123 120.570 0.013 0.000 2.585 296 I HA 0.058 4.228 4.170 -0.001 0.000 0.254 296 I C 0.358 176.496 176.117 0.035 0.000 1.129 296 I CA 1.252 62.584 61.300 0.053 0.000 1.455 296 I CB -0.477 37.581 38.000 0.096 0.000 1.111 296 I HN 0.637 nan 8.210 nan 0.000 0.433 297 K N 1.450 121.860 120.400 0.017 0.000 2.616 297 K HA 0.372 4.692 4.320 -0.001 0.000 0.241 297 K C -2.527 174.080 176.600 0.011 0.000 0.961 297 K CA -1.543 54.755 56.287 0.018 0.000 0.942 297 K CB 2.224 34.736 32.500 0.020 0.000 1.153 297 K HN -0.119 nan 8.250 nan 0.000 0.452 298 P HA 0.197 nan 4.420 nan 0.000 0.276 298 P C -0.804 176.513 177.300 0.029 0.000 1.244 298 P CA -0.807 62.307 63.100 0.023 0.000 0.801 298 P CB 0.666 32.381 31.700 0.025 0.000 1.006 299 R N 1.868 122.384 120.500 0.026 0.000 2.853 299 R HA 0.300 4.640 4.340 -0.001 0.000 0.238 299 R C -0.826 175.493 176.300 0.030 0.000 1.538 299 R CA 0.307 56.425 56.100 0.030 0.000 1.166 299 R CB -1.984 28.330 30.300 0.023 0.000 1.201 299 R HN 0.337 nan 8.270 nan 0.000 0.606 300 I N 1.907 122.504 120.570 0.044 0.000 2.730 300 I HA 0.314 4.484 4.170 -0.001 0.000 0.298 300 I C -0.808 175.353 176.117 0.073 0.000 1.089 300 I CA -0.880 60.449 61.300 0.047 0.000 1.041 300 I CB 2.483 40.511 38.000 0.046 0.000 1.235 300 I HN 0.006 nan 8.210 nan 0.000 0.423 301 V N 6.259 126.211 119.914 0.064 0.000 2.398 301 V HA 0.526 4.645 4.120 -0.001 0.000 0.286 301 V C -0.483 175.660 176.094 0.082 0.000 1.026 301 V CA -0.581 61.766 62.300 0.078 0.000 0.868 301 V CB 1.450 33.298 31.823 0.042 0.000 0.982 301 V HN 0.376 nan 8.190 nan 0.000 0.443 302 L N 5.522 126.815 121.223 0.115 0.000 2.330 302 L HA 0.617 4.956 4.340 -0.001 0.000 0.271 302 L C -0.454 176.449 176.870 0.054 0.000 1.013 302 L CA -0.282 54.608 54.840 0.083 0.000 0.816 302 L CB 1.671 43.762 42.059 0.054 0.000 1.287 302 L HN 0.392 nan 8.230 nan 0.000 0.435 303 L N 3.767 125.001 121.223 0.020 0.000 2.316 303 L HA 0.567 4.907 4.340 -0.001 0.000 0.280 303 L C -0.880 175.799 176.870 -0.318 0.000 1.006 303 L CA -0.299 54.477 54.840 -0.106 0.000 0.836 303 L CB 1.301 43.410 42.059 0.082 0.000 1.221 303 L HN 0.477 nan 8.230 nan 0.000 0.418 304 I N 2.904 123.187 120.570 -0.477 0.000 2.404 304 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 304 I C -0.704 174.994 176.117 -0.698 0.000 0.992 304 I CA -0.355 60.690 61.300 -0.425 0.000 1.149 304 I CB 1.451 39.322 38.000 -0.216 0.000 1.315 304 I HN 0.284 nan 8.210 nan 0.000 0.446 305 F N 3.898 123.832 119.950 -0.027 0.000 2.538 305 F HA 0.282 4.809 4.527 -0.001 0.000 0.325 305 F C 1.129 176.891 175.800 -0.063 0.000 1.066 305 F CA -0.854 57.115 58.000 -0.052 0.000 0.946 305 F CB 1.584 40.564 39.000 -0.033 0.000 1.199 305 F HN 0.293 nan 8.300 nan 0.000 0.473 306 V N -0.563 119.418 119.914 0.111 0.000 2.867 306 V HA -0.172 3.948 4.120 -0.001 0.000 0.260 306 V C 1.683 177.824 176.094 0.077 0.000 1.099 306 V CA 2.179 64.513 62.300 0.057 0.000 1.122 306 V CB -1.015 30.840 31.823 0.053 0.000 0.708 306 V HN 0.834 nan 8.190 nan 0.000 0.490 307 S N -0.078 115.681 115.700 0.099 0.000 2.489 307 S HA 0.322 4.791 4.470 -0.001 0.000 0.228 307 S C 1.854 176.473 174.600 0.031 0.000 0.995 307 S CA 1.017 59.252 58.200 0.058 0.000 0.934 307 S CB 0.119 63.338 63.200 0.033 0.000 0.771 307 S HN 1.845 nan 8.310 nan 0.000 0.522 308 G N 0.425 109.244 108.800 0.031 0.000 2.201 308 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.212 308 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.212 308 G C -0.067 174.828 174.900 -0.010 0.000 0.994 308 G CA -0.208 44.848 45.100 -0.072 0.000 0.644 308 G HN 0.403 nan 8.290 nan 0.000 0.508 309 K N 0.676 121.126 120.400 0.083 0.000 2.326 309 K HA 0.652 4.972 4.320 -0.001 0.000 0.275 309 K C 0.182 176.929 176.600 0.246 0.000 1.018 309 K CA -0.205 56.154 56.287 0.121 0.000 0.962 309 K CB 1.742 34.292 32.500 0.084 0.000 0.953 309 K HN 0.321 nan 8.250 nan 0.000 0.475 310 V N 2.277 122.297 119.914 0.177 0.000 2.760 310 V HA 0.392 4.511 4.120 -0.001 0.000 0.309 310 V C -0.494 175.694 176.094 0.157 0.000 1.077 310 V CA -1.039 61.373 62.300 0.187 0.000 0.910 310 V CB 2.400 34.337 31.823 0.190 0.000 1.008 310 V HN 0.391 nan 8.190 nan 0.000 0.424 311 V N 5.350 125.378 119.914 0.189 0.000 2.604 311 V HA 0.647 4.767 4.120 -0.001 0.000 0.305 311 V C -0.876 175.280 176.094 0.103 0.000 1.043 311 V CA -0.534 61.854 62.300 0.146 0.000 0.888 311 V CB 1.868 33.823 31.823 0.220 0.000 0.995 311 V HN 0.678 nan 8.190 nan 0.000 0.429 312 L N 3.760 125.023 121.223 0.068 0.000 2.386 312 L HA 0.884 5.224 4.340 -0.001 0.000 0.271 312 L C -0.154 176.738 176.870 0.036 0.000 0.993 312 L CA 0.010 54.886 54.840 0.059 0.000 0.819 312 L CB 2.173 44.271 42.059 0.065 0.000 1.294 312 L HN 0.732 nan 8.230 nan 0.000 0.414 313 T N 0.111 114.685 114.554 0.032 0.000 2.792 313 T HA 0.635 4.984 4.350 -0.001 0.000 0.303 313 T C 0.338 175.045 174.700 0.010 0.000 1.310 313 T CA 0.213 62.322 62.100 0.015 0.000 1.007 313 T CB 1.612 70.489 68.868 0.015 0.000 1.335 313 T HN 1.106 nan 8.240 nan 0.000 0.504 314 G N 0.504 109.303 108.800 -0.001 0.000 2.176 314 G HA2 0.127 4.086 3.960 -0.001 0.000 0.232 314 G HA3 0.127 4.086 3.960 -0.001 0.000 0.232 314 G C 0.341 175.235 174.900 -0.010 0.000 0.986 314 G CA 0.187 45.285 45.100 -0.004 0.000 0.643 314 G HN 1.332 nan 8.290 nan 0.000 0.522 315 A N 0.062 122.872 122.820 -0.017 0.000 2.388 315 A HA 0.705 5.024 4.320 -0.001 0.000 0.257 315 A C 1.297 178.861 177.584 -0.033 0.000 1.095 315 A CA 0.552 52.572 52.037 -0.027 0.000 0.791 315 A CB 0.544 19.516 19.000 -0.046 0.000 1.029 315 A HN 0.112 nan 8.150 nan 0.000 0.489 316 K N 0.387 120.768 120.400 -0.031 0.000 2.308 316 K HA 0.150 4.469 4.320 -0.001 0.000 0.197 316 K C 0.333 176.913 176.600 -0.033 0.000 1.049 316 K CA 1.241 57.508 56.287 -0.032 0.000 0.991 316 K CB 0.269 32.754 32.500 -0.025 0.000 0.836 316 K HN 0.839 nan 8.250 nan 0.000 0.500 317 V N -2.312 117.577 119.914 -0.041 0.000 2.971 317 V HA 0.402 4.521 4.120 -0.001 0.000 0.309 317 V C 1.037 177.069 176.094 -0.102 0.000 1.130 317 V CA -1.088 61.181 62.300 -0.050 0.000 0.964 317 V CB 2.404 34.210 31.823 -0.028 0.000 1.029 317 V HN 0.025 nan 8.190 nan 0.000 0.427 318 R N 2.290 122.704 120.500 -0.144 0.000 2.153 318 R HA -0.221 4.118 4.340 -0.001 0.000 0.252 318 R C 1.982 178.029 176.300 -0.423 0.000 1.158 318 R CA 2.622 58.533 56.100 -0.314 0.000 0.975 318 R CB -0.505 29.627 30.300 -0.280 0.000 0.871 318 R HN 1.099 nan 8.270 nan 0.000 0.450 319 A N 0.804 123.510 122.820 -0.191 0.000 1.902 319 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 319 A C 1.886 179.448 177.584 -0.037 0.000 1.181 319 A CA 1.738 53.735 52.037 -0.067 0.000 0.623 319 A CB -0.454 18.558 19.000 0.020 0.000 0.818 319 A HN 0.555 nan 8.150 nan 0.000 0.443 320 E N -0.346 119.823 120.200 -0.052 0.000 2.118 320 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 320 E C 1.857 178.452 176.600 -0.009 0.000 0.992 320 E CA 1.160 57.550 56.400 -0.016 0.000 0.804 320 E CB -0.219 29.468 29.700 -0.021 0.000 0.741 320 E HN 0.572 nan 8.360 nan 0.000 0.458 321 I N 0.308 120.828 120.570 -0.084 0.000 2.163 321 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 321 I C 2.162 178.347 176.117 0.115 0.000 1.081 321 I CA 1.624 62.898 61.300 -0.043 0.000 1.353 321 I CB -1.149 36.752 38.000 -0.165 0.000 1.054 321 I HN 0.249 nan 8.210 nan 0.000 0.407 322 Y N 0.964 121.296 120.300 0.053 0.000 2.145 322 Y HA -0.269 4.280 4.550 -0.001 0.000 0.286 322 Y C 2.827 178.785 175.900 0.096 0.000 1.145 322 Y CA 1.025 59.171 58.100 0.077 0.000 1.148 322 Y CB -0.210 38.277 38.460 0.046 0.000 0.981 322 Y HN 0.269 nan 8.280 nan 0.000 0.507 323 E N 0.591 120.928 120.200 0.229 0.000 2.038 323 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 323 E C 2.388 179.049 176.600 0.102 0.000 1.000 323 E CA 1.048 57.528 56.400 0.134 0.000 0.803 323 E CB -0.201 29.551 29.700 0.087 0.000 0.750 323 E HN 0.407 nan 8.360 nan 0.000 0.448 324 A N 0.479 123.358 122.820 0.098 0.000 1.940 324 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 324 A C 1.978 179.609 177.584 0.077 0.000 1.176 324 A CA 1.442 53.517 52.037 0.064 0.000 0.631 324 A CB -0.836 18.205 19.000 0.068 0.000 0.814 324 A HN 0.502 nan 8.150 nan 0.000 0.446 325 F N 0.416 120.381 119.950 0.025 0.000 2.206 325 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 325 F C 2.083 177.903 175.800 0.032 0.000 1.090 325 F CA 1.791 59.802 58.000 0.018 0.000 1.323 325 F CB -0.097 38.923 39.000 0.033 0.000 1.028 325 F HN 0.209 nan 8.300 nan 0.000 0.492 326 E N 0.577 120.767 120.200 -0.016 0.000 2.072 326 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 326 E C 1.919 178.462 176.600 -0.096 0.000 0.985 326 E CA 1.516 57.874 56.400 -0.071 0.000 0.801 326 E CB -0.602 29.113 29.700 0.025 0.000 0.750 326 E HN 0.544 nan 8.360 nan 0.000 0.452 327 N N -0.523 118.128 118.700 -0.080 0.000 2.166 327 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 327 N C 1.630 177.035 175.510 -0.174 0.000 1.019 327 N CA 0.857 53.849 53.050 -0.096 0.000 0.856 327 N CB -0.058 38.381 38.487 -0.080 0.000 0.993 327 N HN 0.090 nan 8.380 nan 0.000 0.426 328 I N -0.179 120.234 120.570 -0.261 0.000 2.852 328 I HA -0.131 4.039 4.170 -0.001 0.000 0.264 328 I C 1.754 177.690 176.117 -0.302 0.000 1.179 328 I CA 0.404 61.491 61.300 -0.354 0.000 1.480 328 I CB -0.128 37.625 38.000 -0.412 0.000 1.111 328 I HN 0.096 nan 8.210 nan 0.000 0.441 329 Y N 2.508 122.493 120.300 -0.525 0.000 2.081 329 Y HA -0.210 4.339 4.550 -0.001 0.000 0.280 329 Y C -0.690 175.105 175.900 -0.176 0.000 1.163 329 Y CA 1.922 59.753 58.100 -0.448 0.000 1.135 329 Y CB -2.000 36.129 38.460 -0.551 0.000 0.970 329 Y HN 0.198 nan 8.280 nan 0.000 0.498 330 P HA -0.211 nan 4.420 nan 0.000 0.214 330 P C 1.937 179.121 177.300 -0.194 0.000 1.163 330 P CA 2.408 65.371 63.100 -0.228 0.000 0.883 330 P CB -0.169 31.469 31.700 -0.105 0.000 0.788 331 I N -1.593 118.897 120.570 -0.133 0.000 2.118 331 I HA -0.270 3.900 4.170 -0.001 0.000 0.241 331 I C 2.109 178.242 176.117 0.026 0.000 1.070 331 I CA 1.420 62.691 61.300 -0.048 0.000 1.327 331 I CB -0.898 37.018 38.000 -0.140 0.000 1.034 331 I HN -0.087 nan 8.210 nan 0.000 0.405 332 L N 0.668 121.869 121.223 -0.037 0.000 2.042 332 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 332 L C 2.425 179.391 176.870 0.160 0.000 1.076 332 L CA 1.750 56.650 54.840 0.100 0.000 0.749 332 L CB -0.984 41.104 42.059 0.049 0.000 0.893 332 L HN 0.154 nan 8.230 nan 0.000 0.432 333 K N -0.779 119.577 120.400 -0.074 0.000 2.103 333 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 333 K C 1.855 178.294 176.600 -0.268 0.000 1.048 333 K CA 1.264 57.389 56.287 -0.270 0.000 0.930 333 K CB -0.495 31.737 32.500 -0.446 0.000 0.716 333 K HN 0.468 nan 8.250 nan 0.000 0.444 334 G N -0.796 107.864 108.800 -0.233 0.000 2.625 334 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.214 334 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.214 334 G C 0.746 175.348 174.900 -0.497 0.000 1.132 334 G CA 0.260 45.137 45.100 -0.372 0.000 0.782 334 G HN 0.212 nan 8.290 nan 0.000 0.538 335 F N -0.464 119.460 119.950 -0.044 0.000 2.791 335 F HA 0.376 4.903 4.527 -0.001 0.000 0.316 335 F C 1.113 176.924 175.800 0.020 0.000 1.134 335 F CA -1.037 56.963 58.000 -0.001 0.000 1.222 335 F CB 0.587 39.602 39.000 0.026 0.000 1.034 335 F HN -0.125 nan 8.300 nan 0.000 0.516 336 R N 2.283 122.822 120.500 0.064 0.000 2.585 336 R HA 0.109 4.448 4.340 -0.001 0.000 0.275 336 R C 0.058 176.384 176.300 0.043 0.000 1.018 336 R CA 0.258 56.350 56.100 -0.013 0.000 1.072 336 R CB 0.642 30.622 30.300 -0.532 0.000 0.953 336 R HN 0.174 nan 8.270 nan 0.000 0.419 337 K N 0.000 120.466 120.400 0.110 0.000 2.780 337 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 337 K CA 0.000 56.336 56.287 0.082 0.000 0.838 337 K CB 0.000 32.560 32.500 0.100 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543