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 1kxg_1_A DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.091 176.094 -0.005 0.000 1.182 142 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 142 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 143 T N 3.462 118.016 114.554 -0.001 0.000 2.932 143 T HA 0.548 4.898 4.350 -0.000 0.000 0.289 143 T C -0.664 174.040 174.700 0.006 0.000 1.039 143 T CA -0.645 61.456 62.100 0.002 0.000 1.024 143 T CB 2.104 70.976 68.868 0.006 0.000 1.090 143 T HN 0.671 nan 8.240 nan 0.000 0.496 144 Q N 1.909 121.717 119.800 0.012 0.000 2.368 144 Q HA 0.280 4.620 4.340 -0.000 0.000 0.256 144 Q C -0.909 175.127 176.000 0.061 0.000 0.980 144 Q CA -0.769 55.048 55.803 0.023 0.000 0.887 144 Q CB 0.793 29.545 28.738 0.023 0.000 1.221 144 Q HN 0.489 nan 8.270 nan 0.000 0.458 145 D N 1.863 122.304 120.400 0.068 0.000 2.382 145 D HA 0.229 4.869 4.640 -0.000 0.000 0.240 145 D C -0.165 176.237 176.300 0.170 0.000 1.146 145 D CA 0.024 54.093 54.000 0.114 0.000 0.897 145 D CB 0.718 41.583 40.800 0.108 0.000 1.197 145 D HN 0.588 nan 8.370 nan 0.000 0.432 146 C N 0.258 119.689 119.300 0.219 0.000 3.312 146 C HA 0.838 5.297 4.460 -0.000 0.000 0.332 146 C C -1.111 173.962 174.990 0.139 0.000 1.340 146 C CA -1.107 58.058 59.018 0.246 0.000 1.265 146 C CB 0.322 28.284 27.740 0.370 0.000 1.563 146 C HN 0.663 nan 8.230 nan 0.000 0.471 147 L N 1.049 122.190 121.223 -0.136 0.000 2.482 147 L HA 0.731 5.071 4.340 -0.000 0.000 0.263 147 L C -1.135 175.315 176.870 -0.700 0.000 0.957 147 L CA 0.018 54.561 54.840 -0.495 0.000 0.836 147 L CB 1.989 43.863 42.059 -0.308 0.000 1.324 147 L HN 1.032 nan 8.230 nan 0.000 0.406 148 Q N 3.965 123.163 119.800 -1.004 0.000 2.372 148 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 148 Q C -2.121 173.598 176.000 -0.468 0.000 1.078 148 Q CA -0.723 54.677 55.803 -0.672 0.000 0.806 148 Q CB 2.340 30.758 28.738 -0.534 0.000 1.332 148 Q HN 0.714 nan 8.270 nan 0.000 0.435 149 L N 4.722 125.705 121.223 -0.399 0.000 2.342 149 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 149 L C -0.406 176.437 176.870 -0.045 0.000 1.008 149 L CA -1.046 53.627 54.840 -0.279 0.000 0.818 149 L CB 1.875 43.569 42.059 -0.609 0.000 1.296 149 L HN 0.655 nan 8.230 nan 0.000 0.427 150 I N -0.538 120.186 120.570 0.256 0.000 2.689 150 I HA 0.790 4.960 4.170 -0.000 0.000 0.299 150 I C 0.121 176.596 176.117 0.596 0.000 1.059 150 I CA -1.001 60.566 61.300 0.444 0.000 1.055 150 I CB 2.009 40.172 38.000 0.271 0.000 1.243 150 I HN 0.616 nan 8.210 nan 0.000 0.425 151 A N 2.807 125.941 122.820 0.523 0.000 2.561 151 A HA 0.066 4.386 4.320 -0.000 0.000 0.234 151 A C -0.190 177.459 177.584 0.109 0.000 1.055 151 A CA 0.306 52.446 52.037 0.170 0.000 0.756 151 A CB -0.048 18.966 19.000 0.023 0.000 0.986 151 A HN 0.812 nan 8.150 nan 0.000 0.505 152 D N 1.676 122.085 120.400 0.016 0.000 2.412 152 D HA 0.262 4.902 4.640 -0.000 0.000 0.224 152 D C 1.323 177.613 176.300 -0.015 0.000 1.093 152 D CA 0.369 54.382 54.000 0.021 0.000 0.850 152 D CB 0.774 41.584 40.800 0.015 0.000 1.046 152 D HN 0.437 nan 8.370 nan 0.000 0.507 153 S N 2.689 118.391 115.700 0.004 0.000 2.474 153 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 153 S C 0.932 175.526 174.600 -0.010 0.000 0.997 153 S CA 0.552 58.748 58.200 -0.008 0.000 0.949 153 S CB -0.155 63.050 63.200 0.007 0.000 0.766 153 S HN 0.569 nan 8.310 nan 0.000 0.517 154 E N 1.068 121.265 120.200 -0.004 0.000 2.419 154 E HA 0.181 4.531 4.350 -0.000 0.000 0.190 154 E C -0.595 175.999 176.600 -0.011 0.000 1.040 154 E CA -0.046 56.352 56.400 -0.004 0.000 0.900 154 E CB 0.457 30.160 29.700 0.005 0.000 1.054 154 E HN 0.396 nan 8.360 nan 0.000 0.462 155 T N 2.135 116.675 114.554 -0.023 0.000 2.912 155 T HA 0.303 4.653 4.350 -0.000 0.000 0.299 155 T C -2.608 172.065 174.700 -0.045 0.000 1.052 155 T CA -1.455 60.627 62.100 -0.030 0.000 0.996 155 T CB 2.197 71.046 68.868 -0.032 0.000 1.070 155 T HN -0.060 nan 8.240 nan 0.000 0.465 156 P HA 0.226 nan 4.420 nan 0.000 0.274 156 P C 0.110 177.376 177.300 -0.056 0.000 1.231 156 P CA -0.387 62.687 63.100 -0.043 0.000 0.790 156 P CB 0.257 31.940 31.700 -0.028 0.000 0.951 157 T N -0.368 114.148 114.554 -0.063 0.000 2.855 157 T HA 0.267 4.617 4.350 -0.000 0.000 0.314 157 T C 0.642 175.328 174.700 -0.022 0.000 1.077 157 T CA -0.441 61.617 62.100 -0.070 0.000 1.095 157 T CB -0.092 68.730 68.868 -0.077 0.000 0.987 157 T HN 0.228 nan 8.240 nan 0.000 0.546 158 I N 2.353 122.932 120.570 0.015 0.000 2.315 158 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 158 I C 0.371 176.577 176.117 0.148 0.000 1.006 158 I CA -0.792 60.550 61.300 0.069 0.000 1.265 158 I CB 1.085 39.127 38.000 0.069 0.000 1.387 158 I HN 0.482 nan 8.210 nan 0.000 0.475 159 Q N 7.286 127.148 119.800 0.104 0.000 2.303 159 Q HA 0.458 4.798 4.340 -0.000 0.000 0.257 159 Q C -0.663 175.424 176.000 0.146 0.000 0.941 159 Q CA -0.325 55.549 55.803 0.119 0.000 0.931 159 Q CB 2.228 31.002 28.738 0.060 0.000 1.215 159 Q HN 0.539 nan 8.270 nan 0.000 0.437 160 K N -0.073 120.466 120.400 0.232 0.000 2.571 160 K HA 0.385 4.705 4.320 -0.000 0.000 0.252 160 K C 0.024 176.765 176.600 0.235 0.000 0.956 160 K CA 0.081 56.486 56.287 0.197 0.000 0.822 160 K CB 1.181 33.769 32.500 0.147 0.000 1.286 160 K HN 0.635 nan 8.250 nan 0.000 0.439 161 G N 2.462 111.343 108.800 0.135 0.000 2.225 161 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 161 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 161 G C 0.301 175.335 174.900 0.224 0.000 1.024 161 G CA 1.433 46.603 45.100 0.117 0.000 0.784 161 G HN 1.562 nan 8.290 nan 0.000 0.507 162 S N -3.850 111.973 115.700 0.206 0.000 3.018 162 S HA -0.241 4.229 4.470 -0.000 0.000 0.274 162 S C 0.473 175.201 174.600 0.214 0.000 1.300 162 S CA 1.785 60.097 58.200 0.187 0.000 1.179 162 S CB -1.470 61.833 63.200 0.171 0.000 1.427 162 S HN 1.517 nan 8.310 nan 0.000 0.668 163 Y N 1.136 121.420 120.300 -0.026 0.000 2.528 163 Y HA 0.664 5.214 4.550 -0.000 0.000 0.335 163 Y C 0.889 176.662 175.900 -0.212 0.000 1.093 163 Y CA -0.636 57.360 58.100 -0.173 0.000 1.134 163 Y CB 1.602 39.885 38.460 -0.295 0.000 1.253 163 Y HN 0.113 nan 8.280 nan 0.000 0.478 164 T N 3.147 117.561 114.554 -0.233 0.000 2.797 164 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 164 T C -1.275 173.184 174.700 -0.401 0.000 0.991 164 T CA -0.469 61.520 62.100 -0.186 0.000 0.979 164 T CB 0.036 68.823 68.868 -0.135 0.000 0.943 164 T HN 0.212 nan 8.240 nan 0.000 0.444 165 F N 1.781 121.702 119.950 -0.048 0.000 2.467 165 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 165 F C 0.268 175.918 175.800 -0.250 0.000 1.123 165 F CA -1.103 56.833 58.000 -0.108 0.000 0.964 165 F CB 1.295 40.256 39.000 -0.065 0.000 1.136 165 F HN 0.192 nan 8.300 nan 0.000 0.447 166 V N 5.579 125.327 119.914 -0.276 0.000 2.585 166 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 166 V C -1.888 173.701 176.094 -0.842 0.000 1.035 166 V CA -1.262 60.647 62.300 -0.653 0.000 1.084 166 V CB 0.440 31.586 31.823 -1.129 0.000 0.953 166 V HN 0.466 nan 8.190 nan 0.000 0.483 167 P HA 0.200 nan 4.420 nan 0.000 0.287 167 P C -1.053 176.006 177.300 -0.402 0.000 1.281 167 P CA -0.421 62.452 63.100 -0.378 0.000 0.781 167 P CB 0.557 32.147 31.700 -0.184 0.000 0.903 168 W N 3.392 124.714 121.300 0.036 0.000 2.509 168 W HA 0.565 5.225 4.660 -0.000 0.000 0.351 168 W C -0.302 176.235 176.519 0.029 0.000 1.107 168 W CA -0.901 56.470 57.345 0.043 0.000 1.264 168 W CB 1.053 30.551 29.460 0.063 0.000 1.312 168 W HN 0.147 nan 8.180 nan 0.000 0.608 169 L N 2.014 123.448 121.223 0.351 0.000 2.388 169 L HA 0.474 4.813 4.340 -0.000 0.000 0.264 169 L C -0.986 175.972 176.870 0.146 0.000 0.998 169 L CA -1.121 53.832 54.840 0.189 0.000 0.817 169 L CB 1.740 43.889 42.059 0.149 0.000 1.338 169 L HN 0.285 nan 8.230 nan 0.000 0.414 170 L N 1.668 122.938 121.223 0.078 0.000 2.360 170 L HA 0.282 4.621 4.340 -0.000 0.000 0.276 170 L C 1.152 178.041 176.870 0.031 0.000 1.121 170 L CA 0.929 55.778 54.840 0.016 0.000 0.845 170 L CB 1.145 43.207 42.059 0.004 0.000 1.143 170 L HN 0.818 nan 8.230 nan 0.000 0.452 171 S N 5.061 120.752 115.700 -0.015 0.000 2.371 171 S HA 0.226 4.696 4.470 -0.000 0.000 0.221 171 S C 0.049 174.755 174.600 0.177 0.000 1.036 171 S CA 0.676 58.919 58.200 0.071 0.000 0.965 171 S CB -0.045 63.187 63.200 0.053 0.000 0.845 171 S HN 0.660 nan 8.310 nan 0.000 0.475 172 F N -0.428 119.526 119.950 0.006 0.000 2.769 172 F HA 0.650 5.177 4.527 -0.000 0.000 0.313 172 F C -1.350 174.448 175.800 -0.004 0.000 1.146 172 F CA -1.293 56.710 58.000 0.005 0.000 0.934 172 F CB 1.032 40.038 39.000 0.009 0.000 1.283 172 F HN -0.058 nan 8.300 nan 0.000 0.443 173 K N 2.814 123.358 120.400 0.239 0.000 2.579 173 K HA 0.504 4.824 4.320 -0.000 0.000 0.250 173 K C -1.614 175.143 176.600 0.261 0.000 0.952 173 K CA -0.738 55.629 56.287 0.134 0.000 0.857 173 K CB 1.630 34.152 32.500 0.037 0.000 1.123 173 K HN 0.946 nan 8.250 nan 0.000 0.433 174 R N 3.474 124.164 120.500 0.317 0.000 2.343 174 R HA 0.474 4.813 4.340 -0.000 0.000 0.320 174 R C -0.232 176.150 176.300 0.138 0.000 0.956 174 R CA 0.555 56.785 56.100 0.216 0.000 0.836 174 R CB 1.167 31.603 30.300 0.226 0.000 1.151 174 R HN 0.945 nan 8.270 nan 0.000 0.450 175 G N 1.773 110.627 108.800 0.090 0.000 2.615 175 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 175 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 175 G C 0.121 175.057 174.900 0.061 0.000 1.339 175 G CA 0.010 45.151 45.100 0.069 0.000 0.884 175 G HN 0.726 nan 8.290 nan 0.000 0.559 176 S N -1.513 114.221 115.700 0.056 0.000 2.632 176 S HA 0.576 5.046 4.470 -0.000 0.000 0.237 176 S C 2.157 176.791 174.600 0.057 0.000 1.037 176 S CA 1.145 59.373 58.200 0.047 0.000 1.009 176 S CB 0.782 64.004 63.200 0.037 0.000 0.974 176 S HN 2.161 nan 8.310 nan 0.000 0.544 177 A N 1.445 124.317 122.820 0.087 0.000 2.067 177 A HA 0.406 4.725 4.320 -0.000 0.000 0.219 177 A C 0.726 178.379 177.584 0.115 0.000 1.158 177 A CA 0.699 52.817 52.037 0.134 0.000 0.661 177 A CB -0.341 18.782 19.000 0.205 0.000 0.801 177 A HN 0.579 nan 8.150 nan 0.000 0.452 178 L N -0.988 120.274 121.223 0.065 0.000 2.401 178 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 178 L C -0.634 176.209 176.870 -0.045 0.000 0.991 178 L CA -0.563 54.266 54.840 -0.018 0.000 0.818 178 L CB 2.290 44.328 42.059 -0.036 0.000 1.321 178 L HN 0.195 nan 8.230 nan 0.000 0.413 179 E N 0.677 120.829 120.200 -0.080 0.000 2.429 179 E HA 0.327 4.676 4.350 -0.000 0.000 0.276 179 E C -1.588 174.955 176.600 -0.096 0.000 0.953 179 E CA -0.858 55.500 56.400 -0.071 0.000 0.787 179 E CB 3.157 32.830 29.700 -0.045 0.000 1.307 179 E HN 0.517 nan 8.360 nan 0.000 0.458 180 E N 1.946 122.100 120.200 -0.077 0.000 2.216 180 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 180 E C -1.197 175.380 176.600 -0.038 0.000 0.997 180 E CA -0.502 55.857 56.400 -0.068 0.000 0.817 180 E CB 1.082 30.751 29.700 -0.051 0.000 1.096 180 E HN 0.308 nan 8.360 nan 0.000 0.393 181 K N 4.090 124.473 120.400 -0.028 0.000 2.619 181 K HA 0.091 4.411 4.320 -0.000 0.000 0.251 181 K C -1.153 175.441 176.600 -0.011 0.000 0.987 181 K CA -0.346 55.929 56.287 -0.021 0.000 0.844 181 K CB 0.934 33.413 32.500 -0.035 0.000 1.237 181 K HN 0.718 nan 8.250 nan 0.000 0.447 182 E N 3.373 123.570 120.200 -0.005 0.000 2.228 182 E HA -0.377 3.973 4.350 -0.000 0.000 0.213 182 E C -0.414 176.192 176.600 0.010 0.000 1.282 182 E CA 0.928 57.322 56.400 -0.011 0.000 0.707 182 E CB -1.286 28.391 29.700 -0.038 0.000 1.150 182 E HN 0.959 nan 8.360 nan 0.000 0.362 183 N N -0.682 118.060 118.700 0.071 0.000 2.800 183 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 183 N C -0.655 175.002 175.510 0.245 0.000 1.078 183 N CA 1.700 54.862 53.050 0.187 0.000 0.804 183 N CB -0.133 38.423 38.487 0.115 0.000 1.135 183 N HN 0.344 nan 8.380 nan 0.000 0.565 184 K N 0.082 120.553 120.400 0.118 0.000 2.433 184 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 184 K C -0.429 176.167 176.600 -0.005 0.000 1.015 184 K CA -0.699 55.649 56.287 0.102 0.000 0.860 184 K CB 1.555 34.080 32.500 0.041 0.000 1.359 184 K HN 0.017 nan 8.250 nan 0.000 0.452 185 I N 2.675 123.209 120.570 -0.059 0.000 2.312 185 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 185 I C -0.795 175.224 176.117 -0.163 0.000 1.008 185 I CA -0.834 60.351 61.300 -0.192 0.000 1.226 185 I CB 0.908 38.677 38.000 -0.386 0.000 1.371 185 I HN 0.257 nan 8.210 nan 0.000 0.468 186 L N 8.707 129.844 121.223 -0.143 0.000 2.276 186 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 186 L C -0.362 176.415 176.870 -0.156 0.000 1.061 186 L CA -0.161 54.601 54.840 -0.129 0.000 0.807 186 L CB 1.421 43.427 42.059 -0.088 0.000 1.177 186 L HN 0.274 nan 8.230 nan 0.000 0.429 187 V N 6.697 126.501 119.914 -0.182 0.000 2.432 187 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 187 V C 0.837 176.876 176.094 -0.092 0.000 1.046 187 V CA -0.456 61.723 62.300 -0.202 0.000 0.945 187 V CB 0.823 32.468 31.823 -0.296 0.000 0.992 187 V HN 0.775 nan 8.190 nan 0.000 0.471 188 K N 2.771 123.153 120.400 -0.029 0.000 2.354 188 K HA 0.310 4.630 4.320 -0.000 0.000 0.194 188 K C 0.206 176.832 176.600 0.044 0.000 1.045 188 K CA 0.275 56.565 56.287 0.005 0.000 1.026 188 K CB 0.885 33.393 32.500 0.014 0.000 0.866 188 K HN 0.691 nan 8.250 nan 0.000 0.530 189 E N 0.777 121.039 120.200 0.103 0.000 2.263 189 E HA 0.202 4.552 4.350 -0.000 0.000 0.268 189 E C -1.205 175.525 176.600 0.217 0.000 0.884 189 E CA -0.312 56.171 56.400 0.138 0.000 0.766 189 E CB 1.927 31.711 29.700 0.139 0.000 1.196 189 E HN -0.178 nan 8.360 nan 0.000 0.416 190 T N 1.762 116.397 114.554 0.136 0.000 2.928 190 T HA 0.478 4.828 4.350 -0.000 0.000 0.305 190 T C 0.296 175.086 174.700 0.150 0.000 1.035 190 T CA 0.476 62.658 62.100 0.137 0.000 1.145 190 T CB 0.746 69.654 68.868 0.067 0.000 0.963 190 T HN 0.728 nan 8.240 nan 0.000 0.545 191 G N 1.671 110.582 108.800 0.185 0.000 2.333 191 G HA2 0.326 4.286 3.960 -0.000 0.000 0.288 191 G HA3 0.326 4.286 3.960 -0.000 0.000 0.288 191 G C -2.133 172.743 174.900 -0.040 0.000 1.286 191 G CA -0.998 44.113 45.100 0.018 0.000 0.865 191 G HN 0.504 nan 8.290 nan 0.000 0.506 192 Y N -0.346 119.900 120.300 -0.090 0.000 2.323 192 Y HA 0.721 5.271 4.550 -0.000 0.000 0.331 192 Y C -0.170 175.618 175.900 -0.187 0.000 1.092 192 Y CA 0.073 58.184 58.100 0.018 0.000 1.150 192 Y CB 1.447 39.918 38.460 0.019 0.000 1.200 192 Y HN 0.356 nan 8.280 nan 0.000 0.472 193 F N 3.099 123.194 119.950 0.241 0.000 2.565 193 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 193 F C -0.823 175.143 175.800 0.276 0.000 1.091 193 F CA -1.340 56.787 58.000 0.211 0.000 0.915 193 F CB 1.247 40.311 39.000 0.107 0.000 1.208 193 F HN 0.270 nan 8.300 nan 0.000 0.453 194 F N 4.752 124.886 119.950 0.306 0.000 2.411 194 F HA 0.721 5.248 4.527 -0.000 0.000 0.350 194 F C -0.835 175.132 175.800 0.277 0.000 1.114 194 F CA -0.932 57.216 58.000 0.247 0.000 1.135 194 F CB 0.318 39.434 39.000 0.193 0.000 1.120 194 F HN 0.271 nan 8.300 nan 0.000 0.495 195 I N 7.773 128.125 120.570 -0.363 0.000 2.509 195 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 195 I C -1.304 174.533 176.117 -0.468 0.000 1.020 195 I CA -1.046 60.083 61.300 -0.285 0.000 1.088 195 I CB 1.833 39.838 38.000 0.008 0.000 1.267 195 I HN 0.620 nan 8.210 nan 0.000 0.430 196 Y N 2.987 123.074 120.300 -0.355 0.000 2.553 196 Y HA 0.959 5.509 4.550 -0.000 0.000 0.347 196 Y C -0.427 175.429 175.900 -0.073 0.000 1.019 196 Y CA -1.233 56.669 58.100 -0.330 0.000 1.032 196 Y CB 1.957 40.288 38.460 -0.214 0.000 1.284 196 Y HN 0.595 nan 8.280 nan 0.000 0.466 197 G N 1.493 110.210 108.800 -0.139 0.000 2.759 197 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 197 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 197 G C -2.544 172.179 174.900 -0.294 0.000 1.434 197 G CA -0.942 44.086 45.100 -0.121 0.000 0.980 197 G HN 0.867 nan 8.290 nan 0.000 0.531 198 Q N 0.422 119.926 119.800 -0.492 0.000 2.345 198 Q HA 0.723 5.063 4.340 -0.000 0.000 0.275 198 Q C -1.830 173.891 176.000 -0.466 0.000 1.063 198 Q CA -0.714 54.833 55.803 -0.426 0.000 0.819 198 Q CB 3.049 31.433 28.738 -0.591 0.000 1.356 198 Q HN 0.515 nan 8.270 nan 0.000 0.418 199 V N 3.025 122.756 119.914 -0.305 0.000 2.888 199 V HA 0.462 4.581 4.120 -0.000 0.000 0.309 199 V C -1.341 174.505 176.094 -0.414 0.000 1.114 199 V CA -0.881 61.160 62.300 -0.431 0.000 0.940 199 V CB 1.939 33.374 31.823 -0.647 0.000 1.021 199 V HN 0.757 nan 8.190 nan 0.000 0.426 200 L N 4.627 125.601 121.223 -0.414 0.000 2.280 200 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 200 L C -1.195 175.432 176.870 -0.404 0.000 1.023 200 L CA -0.048 54.633 54.840 -0.266 0.000 0.819 200 L CB 0.626 42.622 42.059 -0.105 0.000 1.212 200 L HN 0.554 nan 8.230 nan 0.000 0.420 201 Y N 2.589 122.882 120.300 -0.012 0.000 2.320 201 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 201 Y C 1.238 177.123 175.900 -0.026 0.000 1.055 201 Y CA -0.129 57.953 58.100 -0.031 0.000 1.143 201 Y CB 1.604 40.039 38.460 -0.041 0.000 1.193 201 Y HN 0.679 nan 8.280 nan 0.000 0.477 202 T N -2.175 112.432 114.554 0.089 0.000 3.296 202 T HA 0.151 4.500 4.350 -0.000 0.000 0.285 202 T C -0.421 174.304 174.700 0.042 0.000 1.014 202 T CA -0.542 61.586 62.100 0.047 0.000 0.920 202 T CB -0.171 68.704 68.868 0.012 0.000 1.143 202 T HN 0.473 nan 8.240 nan 0.000 0.522 203 D N 1.200 121.638 120.400 0.063 0.000 2.175 203 D HA 0.343 4.983 4.640 -0.000 0.000 0.248 203 D C 0.745 177.041 176.300 -0.005 0.000 1.047 203 D CA -0.465 53.547 54.000 0.021 0.000 0.883 203 D CB 2.124 42.932 40.800 0.014 0.000 1.180 203 D HN -0.020 nan 8.370 nan 0.000 0.438 204 K N 0.733 121.126 120.400 -0.012 0.000 2.366 204 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 204 K C 0.267 176.854 176.600 -0.022 0.000 1.044 204 K CA 0.331 56.612 56.287 -0.010 0.000 0.973 204 K CB -0.227 32.273 32.500 0.001 0.000 0.767 204 K HN 0.345 nan 8.250 nan 0.000 0.475 205 T N 1.408 115.927 114.554 -0.058 0.000 2.934 205 T HA -0.117 4.233 4.350 -0.000 0.000 0.321 205 T C 0.927 175.543 174.700 -0.140 0.000 1.080 205 T CA 0.720 62.761 62.100 -0.097 0.000 1.132 205 T CB 0.089 68.829 68.868 -0.214 0.000 1.039 205 T HN 0.395 nan 8.240 nan 0.000 0.543 206 Y N 1.299 121.568 120.300 -0.051 0.000 2.132 206 Y HA 0.029 4.579 4.550 -0.000 0.000 0.280 206 Y C 0.689 176.549 175.900 -0.066 0.000 1.193 206 Y CA 0.697 58.767 58.100 -0.050 0.000 1.157 206 Y CB -0.327 38.105 38.460 -0.047 0.000 0.966 206 Y HN 0.692 nan 8.280 nan 0.000 0.511 207 A N 0.657 122.986 122.820 -0.819 0.000 2.566 207 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 207 A C -1.009 176.190 177.584 -0.642 0.000 1.059 207 A CA -0.998 50.700 52.037 -0.565 0.000 0.691 207 A CB 1.201 19.990 19.000 -0.353 0.000 1.282 207 A HN 0.171 nan 8.150 nan 0.000 0.401 208 M N 0.887 120.168 119.600 -0.532 0.000 2.572 208 M HA 0.818 5.298 4.480 -0.000 0.000 0.299 208 M C 0.235 176.043 176.300 -0.821 0.000 1.205 208 M CA -0.232 54.635 55.300 -0.721 0.000 0.876 208 M CB 1.794 33.858 32.600 -0.894 0.000 1.728 208 M HN 1.468 nan 8.290 nan 0.000 0.458 209 G N 0.503 108.816 108.800 -0.811 0.000 2.495 209 G HA2 0.649 4.609 3.960 -0.000 0.000 0.294 209 G HA3 0.649 4.609 3.960 -0.000 0.000 0.294 209 G C -2.078 172.756 174.900 -0.110 0.000 1.397 209 G CA -0.641 44.175 45.100 -0.472 0.000 0.790 209 G HN 1.001 nan 8.290 nan 0.000 0.486 210 H N -2.121 116.941 119.070 -0.014 0.000 2.946 210 H HA 0.816 5.372 4.556 -0.000 0.000 0.365 210 H C -1.252 174.064 175.328 -0.021 0.000 1.197 210 H CA -1.231 54.818 56.048 0.001 0.000 1.131 210 H CB 1.723 31.522 29.762 0.061 0.000 1.849 210 H HN 0.491 nan 8.280 nan 0.000 0.555 211 L N 2.005 123.298 121.223 0.118 0.000 2.356 211 L HA 0.452 4.792 4.340 -0.000 0.000 0.277 211 L C -0.644 176.285 176.870 0.099 0.000 0.996 211 L CA -0.812 54.073 54.840 0.074 0.000 0.822 211 L CB 1.927 44.030 42.059 0.074 0.000 1.256 211 L HN 0.545 nan 8.230 nan 0.000 0.413 212 I N 3.467 124.100 120.570 0.105 0.000 2.301 212 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 212 I C -0.128 176.027 176.117 0.062 0.000 1.046 212 I CA -0.108 61.252 61.300 0.099 0.000 1.282 212 I CB 0.905 39.051 38.000 0.242 0.000 1.409 212 I HN 0.641 nan 8.210 nan 0.000 0.484 213 Q N 6.102 125.937 119.800 0.058 0.000 2.351 213 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 213 Q C -0.530 175.486 176.000 0.027 0.000 1.077 213 Q CA -1.014 54.806 55.803 0.029 0.000 0.843 213 Q CB 2.949 31.713 28.738 0.043 0.000 1.367 213 Q HN 0.476 nan 8.270 nan 0.000 0.449 214 R N 1.577 122.067 120.500 -0.017 0.000 2.310 214 R HA 0.277 4.617 4.340 -0.000 0.000 0.324 214 R C -1.103 175.175 176.300 -0.036 0.000 0.955 214 R CA -0.475 55.605 56.100 -0.033 0.000 0.830 214 R CB 0.749 31.012 30.300 -0.060 0.000 1.154 214 R HN 0.477 nan 8.270 nan 0.000 0.458 215 K N 4.253 124.630 120.400 -0.039 0.000 2.263 215 K HA 0.167 4.486 4.320 -0.000 0.000 0.282 215 K C -0.507 176.057 176.600 -0.062 0.000 1.089 215 K CA -0.327 55.932 56.287 -0.047 0.000 0.907 215 K CB 1.335 33.806 32.500 -0.049 0.000 1.148 215 K HN 0.328 nan 8.250 nan 0.000 0.470 216 K N 1.440 121.809 120.400 -0.053 0.000 2.401 216 K HA -0.012 4.308 4.320 -0.000 0.000 0.278 216 K C 1.015 177.569 176.600 -0.076 0.000 1.018 216 K CA -0.234 56.020 56.287 -0.057 0.000 0.981 216 K CB 1.244 33.734 32.500 -0.017 0.000 0.933 216 K HN 0.271 nan 8.250 nan 0.000 0.477 217 V N 3.702 123.534 119.914 -0.136 0.000 2.649 217 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 217 V C -0.021 176.015 176.094 -0.096 0.000 1.054 217 V CA 1.175 63.367 62.300 -0.181 0.000 1.073 217 V CB -0.197 31.428 31.823 -0.331 0.000 0.699 217 V HN 0.668 nan 8.190 nan 0.000 0.463 218 H N -1.137 117.909 119.070 -0.040 0.000 2.489 218 H HA 0.668 5.224 4.556 -0.000 0.000 0.343 218 H C -1.042 174.226 175.328 -0.100 0.000 1.086 218 H CA -0.900 55.096 56.048 -0.088 0.000 1.198 218 H CB 1.928 31.723 29.762 0.055 0.000 1.490 218 H HN 0.121 nan 8.280 nan 0.000 0.504 219 V N 4.184 123.988 119.914 -0.183 0.000 2.709 219 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 219 V C -0.968 174.889 176.094 -0.394 0.000 1.062 219 V CA -0.830 61.390 62.300 -0.133 0.000 0.901 219 V CB 1.425 33.198 31.823 -0.084 0.000 1.003 219 V HN 0.543 nan 8.190 nan 0.000 0.425 220 F N 1.402 121.360 119.950 0.013 0.000 2.563 220 F HA 0.806 5.333 4.527 -0.000 0.000 0.316 220 F C 1.143 176.943 175.800 0.000 0.000 1.076 220 F CA 0.373 58.374 58.000 0.002 0.000 0.921 220 F CB 1.932 40.931 39.000 -0.002 0.000 1.209 220 F HN 0.846 nan 8.300 nan 0.000 0.462 221 G N 2.048 110.956 108.800 0.180 0.000 2.685 221 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.329 221 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.329 221 G C 0.506 175.444 174.900 0.063 0.000 1.271 221 G CA 0.914 46.075 45.100 0.102 0.000 1.003 221 G HN 0.917 nan 8.290 nan 0.000 0.549 222 D N 1.764 122.197 120.400 0.056 0.000 2.395 222 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 222 D C 0.595 176.918 176.300 0.038 0.000 1.146 222 D CA 0.345 54.367 54.000 0.036 0.000 0.830 222 D CB -0.333 40.483 40.800 0.027 0.000 0.958 222 D HN 0.709 nan 8.370 nan 0.000 0.501 223 E N 0.387 120.621 120.200 0.056 0.000 2.404 223 E HA 0.215 4.565 4.350 -0.000 0.000 0.261 223 E C 0.096 176.714 176.600 0.030 0.000 1.074 223 E CA -0.343 56.088 56.400 0.053 0.000 0.917 223 E CB 1.374 31.128 29.700 0.089 0.000 0.965 223 E HN 0.235 nan 8.360 nan 0.000 0.433 224 L N 1.922 123.157 121.223 0.019 0.000 2.349 224 L HA 0.026 4.366 4.340 -0.000 0.000 0.275 224 L C 1.523 178.394 176.870 0.002 0.000 1.115 224 L CA -0.095 54.748 54.840 0.006 0.000 0.820 224 L CB 1.054 43.113 42.059 0.000 0.000 1.135 224 L HN 0.655 nan 8.230 nan 0.000 0.445 225 S N 2.533 118.227 115.700 -0.009 0.000 2.489 225 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 225 S C 0.241 174.827 174.600 -0.024 0.000 0.995 225 S CA -0.017 58.172 58.200 -0.017 0.000 0.934 225 S CB 0.029 63.212 63.200 -0.029 0.000 0.771 225 S HN 0.391 nan 8.310 nan 0.000 0.522 226 L N 2.454 123.663 121.223 -0.024 0.000 2.316 226 L HA 0.609 4.948 4.340 -0.000 0.000 0.280 226 L C -1.113 175.743 176.870 -0.023 0.000 1.006 226 L CA -0.699 54.124 54.840 -0.027 0.000 0.836 226 L CB 1.698 43.737 42.059 -0.033 0.000 1.221 226 L HN 0.019 nan 8.230 nan 0.000 0.418 227 V N 3.755 123.651 119.914 -0.031 0.000 2.427 227 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 227 V C 0.367 176.426 176.094 -0.058 0.000 1.034 227 V CA -0.470 61.804 62.300 -0.043 0.000 0.893 227 V CB 1.651 33.440 31.823 -0.056 0.000 0.982 227 V HN 0.769 nan 8.190 nan 0.000 0.452 228 T N 6.771 121.290 114.554 -0.059 0.000 2.727 228 T HA 0.367 4.717 4.350 -0.000 0.000 0.298 228 T C 1.176 175.774 174.700 -0.169 0.000 0.942 228 T CA -0.142 61.916 62.100 -0.070 0.000 0.997 228 T CB 0.619 69.470 68.868 -0.029 0.000 0.917 228 T HN 0.421 nan 8.240 nan 0.000 0.487 229 L N 2.691 123.743 121.223 -0.285 0.000 2.049 229 L HA 0.272 4.612 4.340 -0.000 0.000 0.203 229 L C -0.070 176.222 176.870 -0.962 0.000 1.074 229 L CA 1.123 55.538 54.840 -0.708 0.000 0.749 229 L CB 0.021 41.548 42.059 -0.887 0.000 0.907 229 L HN 0.519 nan 8.230 nan 0.000 0.439 230 F N -1.137 118.820 119.950 0.011 0.000 2.601 230 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 230 F C -0.171 175.607 175.800 -0.036 0.000 1.089 230 F CA -1.050 56.946 58.000 -0.006 0.000 0.940 230 F CB 1.482 40.477 39.000 -0.009 0.000 1.273 230 F HN -0.139 nan 8.300 nan 0.000 0.450 231 R N 0.414 120.980 120.500 0.109 0.000 2.774 231 R HA 0.895 5.234 4.340 -0.000 0.000 0.272 231 R C -2.091 174.139 176.300 -0.118 0.000 1.000 231 R CA -0.676 55.400 56.100 -0.040 0.000 0.906 231 R CB 1.690 31.963 30.300 -0.044 0.000 1.227 231 R HN 0.803 nan 8.270 nan 0.000 0.468 232 c N 2.355 120.771 118.600 -0.306 0.000 2.634 232 c HA 0.826 5.396 4.570 -0.000 0.000 0.313 232 c C -0.706 173.240 174.090 -0.241 0.000 1.198 232 c CA -0.556 55.601 56.329 -0.286 0.000 1.605 232 c CB 1.012 43.235 42.510 -0.479 0.000 2.196 232 c HN 0.866 nan 8.230 nan 0.000 0.486 233 I N 4.237 124.719 120.570 -0.146 0.000 2.722 233 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 233 I C -1.683 174.366 176.117 -0.115 0.000 1.267 233 I CA -0.103 61.099 61.300 -0.163 0.000 1.036 233 I CB 1.907 39.826 38.000 -0.135 0.000 1.281 233 I HN 0.594 nan 8.210 nan 0.000 0.423 234 Q N 5.496 125.200 119.800 -0.160 0.000 2.331 234 Q HA 0.433 4.772 4.340 -0.000 0.000 0.272 234 Q C -1.343 174.585 176.000 -0.120 0.000 1.062 234 Q CA -0.864 54.882 55.803 -0.096 0.000 0.806 234 Q CB 2.597 31.311 28.738 -0.041 0.000 1.312 234 Q HN 0.581 nan 8.270 nan 0.000 0.431 235 N N 2.061 120.726 118.700 -0.060 0.000 2.508 235 N HA 0.314 5.054 4.740 -0.000 0.000 0.264 235 N C -0.347 175.136 175.510 -0.045 0.000 1.216 235 N CA 0.201 53.224 53.050 -0.045 0.000 0.943 235 N CB 0.703 39.191 38.487 0.003 0.000 1.113 235 N HN 0.388 nan 8.380 nan 0.000 0.447 236 M N 2.167 121.736 119.600 -0.051 0.000 2.456 236 M HA 0.462 4.941 4.480 -0.000 0.000 0.324 236 M C -2.077 174.222 176.300 -0.003 0.000 1.124 236 M CA -2.056 53.226 55.300 -0.031 0.000 0.959 236 M CB 1.265 33.830 32.600 -0.059 0.000 1.692 236 M HN 0.286 nan 8.290 nan 0.000 0.444 237 P HA 0.306 nan 4.420 nan 0.000 0.279 237 P C -0.248 177.060 177.300 0.013 0.000 1.276 237 P CA -0.186 62.922 63.100 0.013 0.000 0.801 237 P CB 1.376 33.085 31.700 0.015 0.000 1.127 238 E N -1.490 118.719 120.200 0.015 0.000 2.474 238 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 238 E C -0.273 176.334 176.600 0.011 0.000 1.041 238 E CA 0.489 56.898 56.400 0.014 0.000 0.874 238 E CB 0.297 30.006 29.700 0.014 0.000 0.914 238 E HN 0.418 nan 8.360 nan 0.000 0.498 239 T N 0.201 114.762 114.554 0.012 0.000 2.848 239 T HA 0.322 4.672 4.350 -0.000 0.000 0.285 239 T C -0.338 174.369 174.700 0.013 0.000 0.995 239 T CA -0.686 61.421 62.100 0.011 0.000 0.970 239 T CB 1.380 70.254 68.868 0.010 0.000 0.976 239 T HN 0.092 nan 8.240 nan 0.000 0.441 240 L N 1.673 122.904 121.223 0.012 0.000 3.895 240 L HA -0.125 4.215 4.340 -0.000 0.000 0.511 240 L C -2.216 174.664 176.870 0.018 0.000 1.222 240 L CA -0.598 54.251 54.840 0.014 0.000 0.739 240 L CB -1.413 40.654 42.059 0.014 0.000 1.425 240 L HN 0.471 nan 8.230 nan 0.000 0.817 241 P HA 0.182 nan 4.420 nan 0.000 0.267 241 P C -0.158 177.163 177.300 0.035 0.000 1.205 241 P CA 0.203 63.319 63.100 0.026 0.000 0.765 241 P CB 0.591 32.306 31.700 0.024 0.000 0.828 242 N N 2.075 120.801 118.700 0.044 0.000 3.111 242 N HA 0.152 4.892 4.740 -0.000 0.000 0.200 242 N C -1.708 173.839 175.510 0.062 0.000 1.464 242 N CA -0.327 52.752 53.050 0.049 0.000 0.758 242 N CB -0.043 38.465 38.487 0.035 0.000 1.548 242 N HN 0.201 nan 8.380 nan 0.000 0.595 243 N N 0.371 119.127 118.700 0.093 0.000 2.399 243 N HA 0.339 5.079 4.740 -0.000 0.000 0.284 243 N C -0.748 174.852 175.510 0.151 0.000 1.025 243 N CA -0.369 52.746 53.050 0.109 0.000 0.885 243 N CB 1.720 40.270 38.487 0.104 0.000 1.339 243 N HN 0.422 nan 8.380 nan 0.000 0.487 244 S N 0.300 116.071 115.700 0.119 0.000 2.586 244 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 244 S C -0.011 174.699 174.600 0.184 0.000 1.281 244 S CA -0.588 57.683 58.200 0.119 0.000 1.035 244 S CB 1.256 64.514 63.200 0.097 0.000 0.962 244 S HN 0.551 nan 8.310 nan 0.000 0.512 245 c N 3.441 122.182 118.600 0.236 0.000 2.346 245 c HA 0.670 5.239 4.570 -0.000 0.000 0.326 245 c C -1.237 173.050 174.090 0.328 0.000 1.224 245 c CA -0.591 55.907 56.329 0.282 0.000 1.408 245 c CB -0.265 42.472 42.510 0.379 0.000 2.089 245 c HN 0.926 nan 8.230 nan 0.000 0.456 246 Y N 3.814 124.197 120.300 0.137 0.000 2.429 246 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 246 Y C -0.113 175.849 175.900 0.103 0.000 1.004 246 Y CA -0.004 58.176 58.100 0.134 0.000 1.075 246 Y CB 1.722 40.251 38.460 0.114 0.000 1.214 246 Y HN 0.631 nan 8.280 nan 0.000 0.455 247 S N 3.436 118.938 115.700 -0.331 0.000 2.550 247 S HA 0.936 5.406 4.470 -0.000 0.000 0.270 247 S C -1.767 172.566 174.600 -0.445 0.000 1.145 247 S CA 0.043 58.130 58.200 -0.188 0.000 0.852 247 S CB 1.098 64.251 63.200 -0.077 0.000 1.119 247 S HN 1.300 nan 8.310 nan 0.000 0.465 248 A N 1.474 124.089 122.820 -0.341 0.000 2.608 248 A HA 0.978 5.298 4.320 -0.000 0.000 0.292 248 A C -0.148 176.928 177.584 -0.846 0.000 1.066 248 A CA -0.103 51.597 52.037 -0.561 0.000 0.676 248 A CB 0.941 19.763 19.000 -0.297 0.000 1.277 248 A HN 1.754 nan 8.150 nan 0.000 0.413 249 G N -0.756 107.321 108.800 -1.204 0.000 2.489 249 G HA2 0.570 4.529 3.960 -0.000 0.000 0.305 249 G HA3 0.570 4.529 3.960 -0.000 0.000 0.305 249 G C -1.748 173.021 174.900 -0.218 0.000 1.311 249 G CA -0.495 44.040 45.100 -0.941 0.000 0.813 249 G HN 0.865 nan 8.290 nan 0.000 0.480 250 I N 0.696 121.436 120.570 0.283 0.000 2.441 250 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 250 I C 0.316 176.752 176.117 0.531 0.000 0.994 250 I CA -0.758 60.803 61.300 0.435 0.000 1.144 250 I CB 1.949 40.176 38.000 0.378 0.000 1.314 250 I HN 0.786 nan 8.210 nan 0.000 0.445 251 A N 4.718 127.811 122.820 0.454 0.000 2.539 251 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 251 A C -1.154 176.555 177.584 0.208 0.000 1.073 251 A CA -0.752 51.465 52.037 0.301 0.000 0.700 251 A CB 1.853 20.967 19.000 0.190 0.000 1.296 251 A HN 0.573 nan 8.150 nan 0.000 0.405 252 K N 1.534 121.941 120.400 0.011 0.000 2.262 252 K HA 0.662 4.982 4.320 -0.000 0.000 0.282 252 K C -1.344 175.209 176.600 -0.078 0.000 1.066 252 K CA 0.096 56.231 56.287 -0.254 0.000 0.901 252 K CB -0.044 32.212 32.500 -0.407 0.000 1.089 252 K HN 0.560 nan 8.250 nan 0.000 0.476 253 L N 2.423 123.653 121.223 0.010 0.000 2.333 253 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 253 L C -0.325 176.538 176.870 -0.012 0.000 1.010 253 L CA -1.270 53.548 54.840 -0.037 0.000 0.818 253 L CB 1.911 43.853 42.059 -0.196 0.000 1.306 253 L HN 0.605 nan 8.230 nan 0.000 0.430 254 E N 0.924 121.086 120.200 -0.063 0.000 2.207 254 E HA 0.161 4.511 4.350 -0.000 0.000 0.270 254 E C -0.743 175.805 176.600 -0.086 0.000 0.927 254 E CA -0.586 55.781 56.400 -0.055 0.000 0.799 254 E CB 1.458 31.108 29.700 -0.083 0.000 1.172 254 E HN 0.443 nan 8.360 nan 0.000 0.404 255 E N 2.389 122.560 120.200 -0.048 0.000 2.585 255 E HA 0.135 4.485 4.350 -0.000 0.000 0.252 255 E C 0.346 176.879 176.600 -0.111 0.000 0.981 255 E CA 1.279 57.648 56.400 -0.052 0.000 0.943 255 E CB -0.157 29.537 29.700 -0.011 0.000 0.923 255 E HN 0.805 nan 8.360 nan 0.000 0.486 256 G N 4.254 112.987 108.800 -0.112 0.000 2.307 256 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.210 256 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.210 256 G C -0.076 174.740 174.900 -0.139 0.000 1.005 256 G CA -0.026 44.998 45.100 -0.127 0.000 0.634 256 G HN 0.627 nan 8.290 nan 0.000 0.496 257 D N 1.650 121.957 120.400 -0.156 0.000 2.378 257 D HA 0.510 5.150 4.640 -0.000 0.000 0.238 257 D C 0.600 176.818 176.300 -0.138 0.000 1.180 257 D CA 0.583 54.496 54.000 -0.145 0.000 0.895 257 D CB 0.641 41.349 40.800 -0.153 0.000 1.192 257 D HN 0.578 nan 8.370 nan 0.000 0.438 258 E N 0.105 120.239 120.200 -0.110 0.000 2.317 258 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 258 E C -0.717 175.848 176.600 -0.059 0.000 0.885 258 E CA -0.733 55.612 56.400 -0.092 0.000 0.760 258 E CB 2.017 31.676 29.700 -0.068 0.000 1.227 258 E HN 0.191 nan 8.360 nan 0.000 0.434 259 L N 2.273 123.478 121.223 -0.031 0.000 2.346 259 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 259 L C -0.319 176.695 176.870 0.239 0.000 1.007 259 L CA -0.693 54.197 54.840 0.083 0.000 0.818 259 L CB 1.559 43.650 42.059 0.053 0.000 1.284 259 L HN 0.537 nan 8.230 nan 0.000 0.424 260 Q N 2.746 122.691 119.800 0.242 0.000 2.456 260 Q HA 0.697 5.037 4.340 -0.000 0.000 0.283 260 Q C -1.547 174.425 176.000 -0.047 0.000 1.084 260 Q CA -0.950 54.975 55.803 0.203 0.000 0.801 260 Q CB 3.084 31.935 28.738 0.188 0.000 1.434 260 Q HN 0.588 nan 8.270 nan 0.000 0.419 261 L N 1.540 122.634 121.223 -0.216 0.000 2.298 261 L HA 0.866 5.206 4.340 -0.000 0.000 0.284 261 L C -1.386 175.480 176.870 -0.006 0.000 1.013 261 L CA -0.473 54.163 54.840 -0.340 0.000 0.824 261 L CB 1.332 42.953 42.059 -0.731 0.000 1.221 261 L HN 0.907 nan 8.230 nan 0.000 0.418 262 A N 6.007 128.820 122.820 -0.012 0.000 2.355 262 A HA 0.762 5.082 4.320 -0.000 0.000 0.324 262 A C -0.858 176.649 177.584 -0.127 0.000 1.117 262 A CA -0.586 51.337 52.037 -0.190 0.000 0.785 262 A CB 1.161 20.148 19.000 -0.021 0.000 1.254 262 A HN 0.697 nan 8.150 nan 0.000 0.453 263 I N 3.308 123.712 120.570 -0.278 0.000 2.354 263 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 263 I C -1.929 173.937 176.117 -0.418 0.000 1.007 263 I CA -2.051 59.131 61.300 -0.197 0.000 1.167 263 I CB 2.290 40.224 38.000 -0.111 0.000 1.320 263 I HN 0.449 nan 8.210 nan 0.000 0.458 264 P HA 0.050 nan 4.420 nan 0.000 0.235 264 P C -0.375 176.564 177.300 -0.602 0.000 1.720 264 P CA 0.285 62.801 63.100 -0.973 0.000 1.003 264 P CB -0.105 31.206 31.700 -0.647 0.000 1.968 265 R N 0.640 120.860 120.500 -0.468 0.000 2.725 265 R HA 0.174 4.514 4.340 -0.000 0.000 0.254 265 R C -1.055 175.148 176.300 -0.163 0.000 1.076 265 R CA -0.573 55.371 56.100 -0.260 0.000 0.940 265 R CB 1.570 31.745 30.300 -0.209 0.000 1.260 265 R HN 0.041 nan 8.270 nan 0.000 0.466 266 E N 2.679 122.822 120.200 -0.096 0.000 2.360 266 E HA 0.076 4.426 4.350 -0.000 0.000 0.269 266 E C -0.398 176.176 176.600 -0.043 0.000 1.022 266 E CA -0.261 56.111 56.400 -0.046 0.000 0.887 266 E CB 0.425 30.113 29.700 -0.019 0.000 0.990 266 E HN 0.506 nan 8.360 nan 0.000 0.426 267 N N 0.695 119.376 118.700 -0.031 0.000 2.699 267 N HA -0.224 4.515 4.740 -0.000 0.000 0.256 267 N C -0.773 174.715 175.510 -0.036 0.000 0.993 267 N CA 0.842 53.874 53.050 -0.029 0.000 0.759 267 N CB -1.076 37.400 38.487 -0.019 0.000 0.906 267 N HN 0.572 nan 8.380 nan 0.000 0.541 268 A N 0.596 123.388 122.820 -0.047 0.000 2.498 268 A HA 0.136 4.456 4.320 -0.000 0.000 0.239 268 A C 0.811 178.384 177.584 -0.017 0.000 1.068 268 A CA 0.076 52.095 52.037 -0.031 0.000 0.766 268 A CB 0.462 19.451 19.000 -0.020 0.000 1.003 268 A HN 0.196 nan 8.150 nan 0.000 0.497 269 Q N 1.436 121.238 119.800 0.004 0.000 2.349 269 Q HA 0.502 4.842 4.340 -0.000 0.000 0.254 269 Q C -0.140 175.861 176.000 0.002 0.000 0.980 269 Q CA 0.245 56.046 55.803 -0.003 0.000 0.924 269 Q CB 0.721 29.460 28.738 0.002 0.000 1.209 269 Q HN 0.722 nan 8.270 nan 0.000 0.445 270 I N -2.143 118.392 120.570 -0.059 0.000 3.264 270 I HA 0.656 4.826 4.170 -0.000 0.000 0.315 270 I C -0.475 175.571 176.117 -0.117 0.000 1.154 270 I CA -1.160 60.061 61.300 -0.133 0.000 0.962 270 I CB 2.300 40.153 38.000 -0.245 0.000 1.265 270 I HN 0.241 nan 8.210 nan 0.000 0.463 271 S N 1.733 117.350 115.700 -0.137 0.000 2.462 271 S HA 0.572 5.041 4.470 -0.000 0.000 0.294 271 S C 0.020 174.564 174.600 -0.093 0.000 1.144 271 S CA -0.749 57.400 58.200 -0.086 0.000 1.088 271 S CB 0.780 63.947 63.200 -0.055 0.000 1.009 271 S HN 0.624 nan 8.310 nan 0.000 0.484 272 L N 3.414 124.598 121.223 -0.066 0.000 2.848 272 L HA 0.342 4.682 4.340 -0.000 0.000 0.240 272 L C -0.307 176.563 176.870 0.000 0.000 1.232 272 L CA -0.310 54.494 54.840 -0.060 0.000 1.031 272 L CB -0.168 41.846 42.059 -0.075 0.000 1.338 272 L HN 0.523 nan 8.230 nan 0.000 0.509 273 D N 0.710 121.124 120.400 0.023 0.000 2.351 273 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 273 D C 1.298 177.670 176.300 0.120 0.000 1.137 273 D CA 0.165 54.202 54.000 0.061 0.000 0.879 273 D CB 2.107 42.943 40.800 0.060 0.000 1.181 273 D HN 0.172 nan 8.370 nan 0.000 0.448 274 G N 2.070 110.952 108.800 0.135 0.000 2.498 274 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 274 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 274 G C 0.944 175.987 174.900 0.239 0.000 1.119 274 G CA 0.476 45.695 45.100 0.199 0.000 0.766 274 G HN 0.506 nan 8.290 nan 0.000 0.552 275 D N -0.667 119.846 120.400 0.189 0.000 2.340 275 D HA 0.061 4.700 4.640 -0.000 0.000 0.220 275 D C 1.559 178.055 176.300 0.326 0.000 1.039 275 D CA 0.157 54.271 54.000 0.189 0.000 0.866 275 D CB 0.324 41.191 40.800 0.111 0.000 0.913 275 D HN 0.185 nan 8.370 nan 0.000 0.523 276 V N -0.848 119.271 119.914 0.341 0.000 3.497 276 V HA 0.211 4.331 4.120 -0.000 0.000 0.272 276 V C -0.284 175.905 176.094 0.159 0.000 1.474 276 V CA 0.618 63.096 62.300 0.295 0.000 1.025 276 V CB 0.848 32.753 31.823 0.136 0.000 0.820 276 V HN 0.141 nan 8.190 nan 0.000 0.437 277 T N 3.174 117.856 114.554 0.214 0.000 2.892 277 T HA 0.648 4.998 4.350 -0.000 0.000 0.311 277 T C -0.927 174.014 174.700 0.402 0.000 1.033 277 T CA -0.175 61.971 62.100 0.077 0.000 0.991 277 T CB 0.610 69.475 68.868 -0.006 0.000 0.981 277 T HN 0.359 nan 8.240 nan 0.000 0.457 278 F N 1.231 121.371 119.950 0.315 0.000 2.715 278 F HA 0.924 5.451 4.527 -0.000 0.000 0.318 278 F C -1.854 173.956 175.800 0.018 0.000 1.141 278 F CA -1.967 56.169 58.000 0.225 0.000 0.950 278 F CB 1.413 40.533 39.000 0.199 0.000 1.374 278 F HN 0.371 nan 8.300 nan 0.000 0.477 279 F N 0.422 120.182 119.950 -0.317 0.000 2.622 279 F HA 0.791 5.318 4.527 -0.000 0.000 0.318 279 F C -0.804 174.573 175.800 -0.705 0.000 1.135 279 F CA -0.833 56.792 58.000 -0.625 0.000 1.015 279 F CB 1.766 40.142 39.000 -1.041 0.000 1.275 279 F HN 1.045 nan 8.300 nan 0.000 0.457 280 G N 2.136 110.156 108.800 -1.301 0.000 2.649 280 G HA2 0.892 4.852 3.960 -0.000 0.000 0.290 280 G HA3 0.892 4.852 3.960 -0.000 0.000 0.290 280 G C -2.387 171.823 174.900 -1.151 0.000 1.426 280 G CA -0.341 43.979 45.100 -1.301 0.000 0.794 280 G HN 1.330 nan 8.290 nan 0.000 0.483 281 A N -0.836 121.668 122.820 -0.526 0.000 2.549 281 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 281 A C -1.941 175.755 177.584 0.186 0.000 1.061 281 A CA -0.570 51.382 52.037 -0.142 0.000 0.690 281 A CB 2.079 20.943 19.000 -0.227 0.000 1.287 281 A HN 1.871 nan 8.150 nan 0.000 0.402 282 L N 0.839 122.293 121.223 0.385 0.000 2.409 282 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 282 L C -0.319 176.725 176.870 0.290 0.000 0.980 282 L CA -0.333 54.729 54.840 0.369 0.000 0.826 282 L CB 1.758 44.059 42.059 0.404 0.000 1.268 282 L HN 0.713 nan 8.230 nan 0.000 0.407 283 K N 5.201 125.661 120.400 0.100 0.000 2.349 283 K HA 0.433 4.753 4.320 -0.000 0.000 0.288 283 K C -1.023 175.463 176.600 -0.190 0.000 1.058 283 K CA -0.346 55.708 56.287 -0.388 0.000 0.953 283 K CB 0.399 32.654 32.500 -0.410 0.000 0.997 283 K HN 0.729 nan 8.250 nan 0.000 0.477 284 L N 5.855 126.963 121.223 -0.192 0.000 2.349 284 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 284 L C 0.556 177.382 176.870 -0.073 0.000 1.115 284 L CA -0.595 54.207 54.840 -0.063 0.000 0.820 284 L CB 0.554 42.617 42.059 0.008 0.000 1.135 284 L HN 0.586 nan 8.230 nan 0.000 0.445 285 L N 0.000 121.194 121.223 -0.048 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 285 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502