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 1f9e_1_I DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE D 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.863 176.870 -0.012 0.000 1.165 149 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 149 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 150 D N 1.948 122.339 120.400 -0.015 0.000 2.210 150 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 150 D C -0.032 176.245 176.300 -0.039 0.000 1.078 150 D CA -0.296 53.688 54.000 -0.026 0.000 0.875 150 D CB 1.342 42.127 40.800 -0.026 0.000 1.175 150 D HN 0.016 nan 8.370 nan 0.000 0.440 151 K N 0.762 121.127 120.400 -0.057 0.000 2.414 151 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 151 K C -0.131 176.397 176.600 -0.120 0.000 0.993 151 K CA -0.220 56.019 56.287 -0.080 0.000 0.964 151 K CB 0.864 33.303 32.500 -0.101 0.000 0.925 151 K HN 0.188 nan 8.250 nan 0.000 0.487 152 V N 2.450 122.298 119.914 -0.109 0.000 2.925 152 V HA 0.186 4.306 4.120 -0.000 0.000 0.311 152 V C -1.060 174.994 176.094 -0.067 0.000 1.104 152 V CA -1.076 61.160 62.300 -0.107 0.000 0.954 152 V CB 1.565 33.380 31.823 -0.012 0.000 1.022 152 V HN 0.509 nan 8.190 nan 0.000 0.427 153 Y N 2.016 122.344 120.300 0.045 0.000 2.465 153 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 153 Y C 0.796 176.726 175.900 0.051 0.000 1.102 153 Y CA 0.044 58.175 58.100 0.050 0.000 1.358 153 Y CB 0.431 38.928 38.460 0.062 0.000 1.213 153 Y HN 0.641 nan 8.280 nan 0.000 0.525 154 Q N 3.510 123.447 119.800 0.228 0.000 2.330 154 Q HA 0.132 4.472 4.340 -0.000 0.000 0.279 154 Q C -0.747 175.327 176.000 0.123 0.000 1.024 154 Q CA 0.274 56.158 55.803 0.135 0.000 0.900 154 Q CB 0.353 29.152 28.738 0.100 0.000 1.221 154 Q HN 0.612 nan 8.270 nan 0.000 0.396 155 M N 4.951 124.609 119.600 0.096 0.000 3.600 155 M HA 0.113 4.593 4.480 -0.000 0.000 0.397 155 M C -0.369 175.963 176.300 0.052 0.000 1.860 155 M CA -0.060 55.289 55.300 0.082 0.000 0.514 155 M CB 0.763 33.442 32.600 0.131 0.000 1.473 155 M HN 0.709 nan 8.290 nan 0.000 0.485 156 K N -0.967 119.446 120.400 0.021 0.000 2.344 156 K HA 0.212 4.532 4.320 -0.000 0.000 0.200 156 K C 1.056 177.632 176.600 -0.041 0.000 1.132 156 K CA 0.329 56.616 56.287 -0.000 0.000 0.935 156 K CB -0.044 32.458 32.500 0.002 0.000 1.089 156 K HN 0.233 nan 8.250 nan 0.000 0.496 161 P HA 0.285 nan 4.420 nan 0.000 0.274 161 P C -0.029 177.072 177.300 -0.330 0.000 1.352 161 P CA -0.126 62.855 63.100 -0.198 0.000 0.947 161 P CB 1.034 32.609 31.700 -0.208 0.000 1.437 162 R N -1.605 118.690 120.500 -0.341 0.000 1.242 162 R HA -0.160 4.180 4.340 -0.000 0.000 0.031 162 R C 0.884 176.882 176.300 -0.505 0.000 0.958 162 R CA 2.132 57.910 56.100 -0.536 0.000 1.982 162 R CB -2.319 27.308 30.300 -1.122 0.000 0.179 162 R HN 0.466 nan 8.270 nan 0.000 0.729 163 G N -2.127 106.339 108.800 -0.557 0.000 2.320 163 G HA2 0.397 4.357 3.960 -0.000 0.000 0.297 163 G HA3 0.397 4.357 3.960 -0.000 0.000 0.297 163 G C -1.418 173.382 174.900 -0.166 0.000 1.344 163 G CA -0.462 44.487 45.100 -0.251 0.000 0.851 163 G HN 0.055 nan 8.290 nan 0.000 0.567 164 Y N -1.118 119.358 120.300 0.294 0.000 2.300 164 Y HA 0.541 5.091 4.550 -0.000 0.000 0.328 164 Y C 0.992 176.921 175.900 0.048 0.000 1.270 164 Y CA -0.197 58.042 58.100 0.232 0.000 1.352 164 Y CB 1.649 40.312 38.460 0.339 0.000 1.286 164 Y HN 0.618 nan 8.280 nan 0.000 0.536 165 C N 5.412 124.758 119.300 0.077 0.000 2.801 165 C HA 0.518 4.978 4.460 -0.000 0.000 0.296 165 C C -0.452 174.374 174.990 -0.272 0.000 1.054 165 C CA -1.058 57.801 59.018 -0.266 0.000 1.442 165 C CB -1.770 25.813 27.740 -0.261 0.000 1.860 165 C HN 0.770 nan 8.230 nan 0.000 0.459 166 L N 4.277 125.243 121.223 -0.428 0.000 2.474 166 L HA 0.451 4.791 4.340 -0.000 0.000 0.259 166 L C 0.179 176.912 176.870 -0.229 0.000 1.232 166 L CA 0.142 54.801 54.840 -0.301 0.000 0.821 166 L CB 0.413 42.252 42.059 -0.367 0.000 1.108 166 L HN 0.526 nan 8.230 nan 0.000 0.495 167 I N 2.514 123.018 120.570 -0.109 0.000 2.602 167 I HA 0.144 4.314 4.170 -0.000 0.000 0.274 167 I C -0.846 175.228 176.117 -0.070 0.000 1.191 167 I CA -0.405 60.835 61.300 -0.100 0.000 1.068 167 I CB 1.627 39.573 38.000 -0.089 0.000 1.274 167 I HN 0.310 nan 8.210 nan 0.000 0.485 168 I N 4.511 125.045 120.570 -0.060 0.000 2.363 168 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 168 I C 0.470 176.560 176.117 -0.045 0.000 1.075 168 I CA 0.217 61.492 61.300 -0.041 0.000 1.333 168 I CB 0.131 38.111 38.000 -0.035 0.000 1.415 168 I HN 0.503 nan 8.210 nan 0.000 0.502 169 N N 6.815 125.466 118.700 -0.082 0.000 2.558 169 N HA 0.169 4.909 4.740 -0.000 0.000 0.242 169 N C -0.883 174.647 175.510 0.034 0.000 0.979 169 N CA -0.347 52.683 53.050 -0.033 0.000 0.931 169 N CB 0.521 38.975 38.487 -0.054 0.000 1.122 169 N HN 0.350 nan 8.380 nan 0.000 0.508 170 N N 1.722 120.452 118.700 0.051 0.000 2.422 170 N HA 0.143 4.883 4.740 -0.000 0.000 0.266 170 N C 0.356 175.953 175.510 0.145 0.000 1.007 170 N CA -0.217 52.846 53.050 0.021 0.000 0.941 170 N CB 1.420 39.919 38.487 0.019 0.000 1.115 170 N HN 0.698 nan 8.380 nan 0.000 0.492 171 H N 1.841 120.894 119.070 -0.028 0.000 2.143 171 H HA 0.241 4.797 4.556 -0.000 0.000 0.238 171 H C -0.149 175.263 175.328 0.140 0.000 0.914 171 H CA 0.189 56.284 56.048 0.079 0.000 1.154 171 H CB 0.026 29.807 29.762 0.033 0.000 1.359 171 H HN 0.432 nan 8.280 nan 0.000 0.493 172 N N 1.079 119.681 118.700 -0.164 0.000 2.466 172 N HA 0.009 4.749 4.740 -0.000 0.000 0.263 172 N C -1.241 174.141 175.510 -0.214 0.000 1.178 172 N CA -0.099 52.847 53.050 -0.173 0.000 0.983 172 N CB -0.684 37.825 38.487 0.038 0.000 1.331 172 N HN 0.264 nan 8.380 nan 0.000 0.500 173 F N 1.788 121.686 119.950 -0.088 0.000 2.843 173 F HA 0.273 4.800 4.527 -0.000 0.000 0.290 173 F C 1.338 177.125 175.800 -0.021 0.000 1.221 173 F CA -0.534 57.454 58.000 -0.021 0.000 1.413 173 F CB -0.633 38.383 39.000 0.027 0.000 1.019 173 F HN 0.441 nan 8.300 nan 0.000 0.512 174 A N 0.343 123.191 122.820 0.047 0.000 2.594 174 A HA 0.019 4.339 4.320 -0.000 0.000 0.291 174 A C 1.464 179.069 177.584 0.035 0.000 1.374 174 A CA 0.434 52.494 52.037 0.038 0.000 1.025 174 A CB -0.438 18.573 19.000 0.018 0.000 1.072 174 A HN 0.273 nan 8.150 nan 0.000 0.555 175 S N 2.741 118.404 115.700 -0.062 0.000 2.768 175 S HA 0.168 4.638 4.470 -0.000 0.000 0.246 175 S C 0.488 175.037 174.600 -0.086 0.000 1.006 175 S CA -0.453 57.715 58.200 -0.054 0.000 1.075 175 S CB -1.011 62.166 63.200 -0.039 0.000 0.786 175 S HN 0.591 nan 8.310 nan 0.000 0.468 176 I N 3.310 123.797 120.570 -0.138 0.000 2.573 176 I HA 0.046 4.216 4.170 -0.000 0.000 0.295 176 I C 1.175 177.223 176.117 -0.115 0.000 1.141 176 I CA -0.057 61.096 61.300 -0.245 0.000 1.364 176 I CB -0.085 37.665 38.000 -0.416 0.000 1.447 176 I HN 0.194 nan 8.210 nan 0.000 0.571 177 R N 3.918 124.383 120.500 -0.058 0.000 2.944 177 R HA 0.015 4.355 4.340 -0.000 0.000 0.279 177 R C -0.049 176.306 176.300 0.093 0.000 1.048 177 R CA -0.208 55.905 56.100 0.023 0.000 1.196 177 R CB 0.370 30.683 30.300 0.022 0.000 1.134 177 R HN 0.463 nan 8.270 nan 0.000 0.525 178 D N 1.231 121.664 120.400 0.054 0.000 2.345 178 D HA 0.037 4.677 4.640 -0.000 0.000 0.247 178 D C 0.000 176.288 176.300 -0.020 0.000 1.108 178 D CA 0.194 54.184 54.000 -0.017 0.000 0.894 178 D CB 0.723 41.379 40.800 -0.240 0.000 1.203 178 D HN 0.258 nan 8.370 nan 0.000 0.430 179 R N 1.901 122.374 120.500 -0.045 0.000 4.576 179 R HA 0.069 4.409 4.340 -0.000 0.000 0.185 179 R C -0.118 176.303 176.300 0.201 0.000 1.837 179 R CA -0.133 55.963 56.100 -0.005 0.000 1.520 179 R CB -0.900 29.337 30.300 -0.105 0.000 1.403 179 R HN 0.264 nan 8.270 nan 0.000 0.831 180 N N 0.671 119.523 118.700 0.253 0.000 2.414 180 N HA -0.026 4.714 4.740 -0.000 0.000 0.268 180 N C 0.993 176.662 175.510 0.265 0.000 1.286 180 N CA 0.567 53.846 53.050 0.381 0.000 0.896 180 N CB 0.618 39.259 38.487 0.257 0.000 1.093 180 N HN 0.654 nan 8.380 nan 0.000 0.480 181 G N 1.287 110.303 108.800 0.360 0.000 2.380 181 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.197 181 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.197 181 G C 1.113 176.070 174.900 0.094 0.000 1.001 181 G CA 0.175 45.423 45.100 0.247 0.000 0.668 181 G HN 0.516 nan 8.290 nan 0.000 0.483 182 T N 1.424 115.893 114.554 -0.141 0.000 2.649 182 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 182 T C 1.789 176.384 174.700 -0.176 0.000 1.036 182 T CA 2.485 64.464 62.100 -0.202 0.000 1.157 182 T CB -0.695 68.013 68.868 -0.267 0.000 0.861 182 T HN 0.747 nan 8.240 nan 0.000 0.445 183 H N 1.334 120.424 119.070 0.033 0.000 2.330 183 H HA -0.100 4.456 4.556 -0.000 0.000 0.290 183 H C 2.107 177.443 175.328 0.013 0.000 1.111 183 H CA 1.337 57.391 56.048 0.010 0.000 1.226 183 H CB -0.831 28.901 29.762 -0.050 0.000 1.355 183 H HN 0.151 nan 8.280 nan 0.000 0.485 184 L N 0.837 122.143 121.223 0.139 0.000 2.083 184 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 184 L C 1.816 178.705 176.870 0.031 0.000 1.083 184 L CA 1.557 56.439 54.840 0.070 0.000 0.752 184 L CB -0.866 41.229 42.059 0.060 0.000 0.899 184 L HN 0.315 nan 8.230 nan 0.000 0.433 185 D N -0.361 120.049 120.400 0.016 0.000 2.078 185 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 185 D C 2.239 178.541 176.300 0.003 0.000 0.990 185 D CA 1.573 55.569 54.000 -0.006 0.000 0.827 185 D CB -0.157 40.634 40.800 -0.016 0.000 0.975 185 D HN 0.250 nan 8.370 nan 0.000 0.451 186 A N 1.007 123.837 122.820 0.016 0.000 1.884 186 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 186 A C 2.378 179.988 177.584 0.043 0.000 1.197 186 A CA 2.708 54.766 52.037 0.035 0.000 0.637 186 A CB -1.331 17.714 19.000 0.075 0.000 0.827 186 A HN 0.326 nan 8.150 nan 0.000 0.450 187 G N -0.737 108.092 108.800 0.048 0.000 2.480 187 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 187 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 187 G C 1.841 176.749 174.900 0.013 0.000 1.200 187 G CA 1.961 47.083 45.100 0.036 0.000 0.782 187 G HN 0.964 nan 8.290 nan 0.000 0.554 188 A N 0.515 123.332 122.820 -0.004 0.000 1.892 188 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 188 A C 2.509 180.063 177.584 -0.050 0.000 1.188 188 A CA 1.665 53.679 52.037 -0.038 0.000 0.631 188 A CB -0.556 18.413 19.000 -0.051 0.000 0.822 188 A HN 0.377 nan 8.150 nan 0.000 0.447 189 L N -0.809 120.406 121.223 -0.013 0.000 1.989 189 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 189 L C 2.910 179.845 176.870 0.109 0.000 1.071 189 L CA 2.016 56.890 54.840 0.057 0.000 0.749 189 L CB -1.118 40.993 42.059 0.086 0.000 0.890 189 L HN 0.422 nan 8.230 nan 0.000 0.431 190 T N -1.177 113.423 114.554 0.076 0.000 2.624 190 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 190 T C 1.822 176.557 174.700 0.059 0.000 1.041 190 T CA 2.136 64.285 62.100 0.081 0.000 1.159 190 T CB -0.593 68.310 68.868 0.058 0.000 0.863 190 T HN 0.383 nan 8.240 nan 0.000 0.434 191 T N 2.049 116.610 114.554 0.011 0.000 2.652 191 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 191 T C 2.334 176.995 174.700 -0.065 0.000 1.039 191 T CA 1.873 63.962 62.100 -0.019 0.000 1.153 191 T CB -0.949 67.897 68.868 -0.036 0.000 0.863 191 T HN 0.459 nan 8.240 nan 0.000 0.428 192 T N 1.778 116.247 114.554 -0.142 0.000 2.622 192 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 192 T C 1.635 176.123 174.700 -0.355 0.000 1.047 192 T CA 1.309 63.226 62.100 -0.306 0.000 1.159 192 T CB -0.625 67.943 68.868 -0.500 0.000 0.863 192 T HN 0.275 nan 8.240 nan 0.000 0.422 193 F N 1.180 121.073 119.950 -0.096 0.000 2.407 193 F HA 0.127 4.654 4.527 0.000 0.000 0.299 193 F C 2.445 178.279 175.800 0.057 0.000 1.097 193 F CA 0.279 58.228 58.000 -0.084 0.000 1.422 193 F CB -0.384 38.499 39.000 -0.195 0.000 1.067 193 F HN 0.218 nan 8.300 nan 0.000 0.539 194 E N 0.531 120.830 120.200 0.166 0.000 2.047 194 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 194 E C 1.924 178.563 176.600 0.067 0.000 0.987 194 E CA 1.352 57.837 56.400 0.141 0.000 0.799 194 E CB -0.048 29.705 29.700 0.089 0.000 0.752 194 E HN 0.446 nan 8.360 nan 0.000 0.449 195 E N 0.107 120.292 120.200 -0.026 0.000 2.267 195 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 195 E C 1.674 178.100 176.600 -0.290 0.000 0.998 195 E CA 0.573 56.899 56.400 -0.123 0.000 0.830 195 E CB 0.012 29.638 29.700 -0.123 0.000 0.751 195 E HN 0.334 nan 8.360 nan 0.000 0.491 196 L N 0.421 121.560 121.223 -0.140 0.000 2.611 196 L HA 0.059 4.399 4.340 -0.000 0.000 0.229 196 L C -0.299 176.603 176.870 0.053 0.000 1.137 196 L CA -0.102 54.690 54.840 -0.080 0.000 0.901 196 L CB -0.243 41.904 42.059 0.147 0.000 1.098 196 L HN 0.254 nan 8.230 nan 0.000 0.456 197 H N -2.410 116.785 119.070 0.208 0.000 2.933 197 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 197 H C -0.582 174.743 175.328 -0.005 0.000 1.280 197 H CA 0.369 56.466 56.048 0.082 0.000 1.155 197 H CB -2.361 27.398 29.762 -0.005 0.000 1.379 197 H HN 0.115 nan 8.280 nan 0.000 0.419 198 F N 0.546 120.573 119.950 0.129 0.000 2.492 198 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 198 F C 0.985 176.816 175.800 0.052 0.000 1.079 198 F CA -0.772 57.272 58.000 0.073 0.000 0.967 198 F CB 1.435 40.484 39.000 0.081 0.000 1.169 198 F HN 0.084 nan 8.300 nan 0.000 0.472 199 E N 3.889 124.167 120.200 0.129 0.000 2.001 199 E HA 0.256 4.606 4.350 -0.000 0.000 0.279 199 E C -0.638 176.079 176.600 0.194 0.000 1.045 199 E CA -0.635 55.839 56.400 0.124 0.000 0.833 199 E CB 0.233 29.957 29.700 0.041 0.000 1.077 199 E HN 0.289 nan 8.360 nan 0.000 0.397 200 I N 4.027 124.695 120.570 0.163 0.000 2.752 200 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 200 I C 0.452 176.636 176.117 0.112 0.000 1.188 200 I CA 0.324 61.694 61.300 0.115 0.000 1.427 200 I CB 0.280 38.336 38.000 0.093 0.000 1.365 200 I HN 0.513 nan 8.210 nan 0.000 0.585 201 K N 6.262 126.699 120.400 0.062 0.000 2.895 201 K HA 0.335 4.655 4.320 -0.000 0.000 0.191 201 K C -2.554 174.022 176.600 -0.040 0.000 1.117 201 K CA -1.400 54.919 56.287 0.052 0.000 0.988 201 K CB 1.717 34.301 32.500 0.140 0.000 1.181 201 K HN 0.347 nan 8.250 nan 0.000 0.598 202 P HA 0.133 nan 4.420 nan 0.000 0.272 202 P C -0.626 176.368 177.300 -0.509 0.000 1.230 202 P CA 0.167 63.130 63.100 -0.228 0.000 0.788 202 P CB 1.045 32.659 31.700 -0.144 0.000 0.949 203 H N 0.028 118.882 119.070 -0.359 0.000 3.087 203 H HA 0.300 4.856 4.556 -0.000 0.000 0.348 203 H C -0.315 174.740 175.328 -0.455 0.000 1.092 203 H CA -0.331 55.568 56.048 -0.250 0.000 1.285 203 H CB 1.458 31.156 29.762 -0.106 0.000 1.875 203 H HN 0.598 nan 8.280 nan 0.000 0.512 204 H N 1.674 120.802 119.070 0.097 0.000 2.569 204 H HA 0.087 4.643 4.556 -0.000 0.000 0.357 204 H C -0.099 175.245 175.328 0.027 0.000 1.153 204 H CA -0.430 55.648 56.048 0.050 0.000 1.193 204 H CB 1.717 31.499 29.762 0.034 0.000 1.602 204 H HN 0.700 nan 8.280 nan 0.000 0.523 205 D N 1.029 121.490 120.400 0.102 0.000 2.692 205 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 205 D C -0.160 176.113 176.300 -0.046 0.000 1.172 205 D CA 0.576 54.558 54.000 -0.030 0.000 0.636 205 D CB -1.381 39.415 40.800 -0.007 0.000 1.028 205 D HN 0.346 nan 8.370 nan 0.000 0.419 206 C N 0.559 119.840 119.300 -0.031 0.000 2.605 206 C HA 0.420 4.880 4.460 -0.000 0.000 0.404 206 C C 1.659 176.617 174.990 -0.053 0.000 1.284 206 C CA -0.486 58.518 59.018 -0.022 0.000 2.199 206 C CB 0.897 28.627 27.740 -0.017 0.000 2.647 206 C HN 0.510 nan 8.230 nan 0.000 0.604 207 T N -0.531 114.005 114.554 -0.030 0.000 2.862 207 T HA 0.342 4.692 4.350 -0.000 0.000 0.276 207 T C 1.112 175.798 174.700 -0.024 0.000 0.974 207 T CA -0.617 61.471 62.100 -0.020 0.000 0.966 207 T CB 0.655 69.526 68.868 0.005 0.000 1.072 207 T HN 0.335 nan 8.240 nan 0.000 0.538 208 V N 0.849 120.756 119.914 -0.012 0.000 2.282 208 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 208 V C 2.882 178.952 176.094 -0.039 0.000 1.057 208 V CA 2.555 64.803 62.300 -0.086 0.000 1.032 208 V CB -1.163 30.654 31.823 -0.011 0.000 0.645 208 V HN 1.042 nan 8.190 nan 0.000 0.447 209 E N 0.405 120.651 120.200 0.075 0.000 2.048 209 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 209 E C 2.237 178.898 176.600 0.101 0.000 1.021 209 E CA 2.223 58.702 56.400 0.132 0.000 0.825 209 E CB -0.402 29.351 29.700 0.088 0.000 0.756 209 E HN 0.699 nan 8.360 nan 0.000 0.454 210 Q N -0.350 119.477 119.800 0.045 0.000 2.135 210 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 210 Q C 2.479 178.479 176.000 0.000 0.000 0.981 210 Q CA 1.610 57.429 55.803 0.027 0.000 0.856 210 Q CB -0.239 28.509 28.738 0.016 0.000 0.902 210 Q HN 0.409 nan 8.270 nan 0.000 0.425 211 I N -0.317 120.225 120.570 -0.046 0.000 2.142 211 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 211 I C 1.963 178.079 176.117 -0.000 0.000 1.078 211 I CA 1.270 62.518 61.300 -0.087 0.000 1.343 211 I CB -0.375 37.513 38.000 -0.186 0.000 1.046 211 I HN 0.166 nan 8.210 nan 0.000 0.405 212 Y N 1.293 121.611 120.300 0.031 0.000 2.114 212 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 212 Y C 2.582 178.495 175.900 0.021 0.000 1.165 212 Y CA 1.425 59.544 58.100 0.030 0.000 1.148 212 Y CB -0.843 37.626 38.460 0.016 0.000 0.972 212 Y HN 0.235 nan 8.280 nan 0.000 0.504 213 E N -0.085 120.221 120.200 0.177 0.000 2.049 213 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 213 E C 2.220 178.863 176.600 0.072 0.000 1.007 213 E CA 1.768 58.222 56.400 0.091 0.000 0.809 213 E CB -0.414 29.323 29.700 0.061 0.000 0.749 213 E HN 0.432 nan 8.360 nan 0.000 0.450 214 I N 0.961 121.559 120.570 0.047 0.000 2.208 214 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 214 I C 2.366 178.620 176.117 0.228 0.000 1.097 214 I CA 1.041 62.368 61.300 0.044 0.000 1.363 214 I CB -0.321 37.564 38.000 -0.190 0.000 1.051 214 I HN 0.144 nan 8.210 nan 0.000 0.413 215 L N 0.362 121.725 121.223 0.232 0.000 2.093 215 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 215 L C 2.609 179.602 176.870 0.205 0.000 1.085 215 L CA 1.006 56.070 54.840 0.373 0.000 0.755 215 L CB -0.562 41.738 42.059 0.401 0.000 0.904 215 L HN 0.151 nan 8.230 nan 0.000 0.435 216 K N 1.177 121.635 120.400 0.095 0.000 2.044 216 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 216 K C 1.839 178.417 176.600 -0.038 0.000 1.049 216 K CA 1.648 57.926 56.287 -0.015 0.000 0.927 216 K CB -0.406 32.088 32.500 -0.011 0.000 0.713 216 K HN 0.171 nan 8.250 nan 0.000 0.443 217 I N -0.517 120.041 120.570 -0.019 0.000 2.099 217 I HA -0.336 3.834 4.170 -0.000 0.000 0.239 217 I C 1.859 177.851 176.117 -0.208 0.000 1.066 217 I CA 1.728 62.938 61.300 -0.149 0.000 1.324 217 I CB -0.404 37.454 38.000 -0.236 0.000 1.037 217 I HN 0.172 nan 8.210 nan 0.000 0.401 218 Y N 0.464 120.781 120.300 0.029 0.000 2.352 218 Y HA -0.244 4.306 4.550 -0.000 0.000 0.292 218 Y C 2.701 178.670 175.900 0.115 0.000 1.136 218 Y CA 1.261 59.418 58.100 0.095 0.000 1.227 218 Y CB -0.449 38.152 38.460 0.234 0.000 0.991 218 Y HN 0.285 nan 8.280 nan 0.000 0.545 219 Q N 0.585 120.395 119.800 0.016 0.000 2.124 219 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 219 Q C 1.568 177.488 176.000 -0.133 0.000 0.977 219 Q CA 1.432 57.040 55.803 -0.326 0.000 0.850 219 Q CB -0.185 28.244 28.738 -0.516 0.000 0.901 219 Q HN 0.549 nan 8.270 nan 0.000 0.429 220 L N 0.225 121.388 121.223 -0.100 0.000 2.567 220 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 220 L C 1.260 178.078 176.870 -0.086 0.000 1.119 220 L CA -0.346 54.440 54.840 -0.090 0.000 0.871 220 L CB 0.053 42.051 42.059 -0.102 0.000 1.036 220 L HN 0.236 nan 8.230 nan 0.000 0.459 221 M N -0.172 119.366 119.600 -0.105 0.000 2.103 221 M HA 0.034 4.514 4.480 -0.000 0.000 0.291 221 M C 0.160 176.374 176.300 -0.142 0.000 1.216 221 M CA 0.522 55.703 55.300 -0.198 0.000 1.132 221 M CB 0.493 32.860 32.600 -0.388 0.000 1.396 221 M HN -0.055 nan 8.290 nan 0.000 0.479 225 S N 0.864 116.632 115.700 0.114 0.000 2.407 225 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 225 S C 1.434 176.065 174.600 0.051 0.000 1.036 225 S CA 1.475 59.718 58.200 0.072 0.000 1.013 225 S CB -0.207 63.019 63.200 0.043 0.000 0.820 225 S HN 0.507 nan 8.310 nan 0.000 0.476 226 N N 0.137 118.860 118.700 0.038 0.000 2.279 226 N HA 0.184 4.924 4.740 -0.000 0.000 0.226 226 N C -0.767 174.740 175.510 -0.006 0.000 1.126 226 N CA -0.090 52.966 53.050 0.009 0.000 0.846 226 N CB 0.249 38.731 38.487 -0.008 0.000 1.050 226 N HN 0.227 nan 8.380 nan 0.000 0.502 227 M N 0.028 119.647 119.600 0.031 0.000 2.528 227 M HA 0.257 4.737 4.480 -0.000 0.000 0.321 227 M C 0.022 176.337 176.300 0.024 0.000 1.153 227 M CA -0.428 54.880 55.300 0.014 0.000 0.951 227 M CB 1.730 34.393 32.600 0.105 0.000 1.705 227 M HN -0.116 nan 8.290 nan 0.000 0.451 228 D N 0.366 120.754 120.400 -0.021 0.000 2.366 228 D HA 0.153 4.793 4.640 -0.000 0.000 0.205 228 D C 0.058 176.362 176.300 0.007 0.000 1.022 228 D CA 0.568 54.568 54.000 -0.001 0.000 0.868 228 D CB 0.962 41.759 40.800 -0.006 0.000 0.953 228 D HN 0.584 nan 8.370 nan 0.000 0.514 229 C N -0.255 119.062 119.300 0.029 0.000 3.311 229 C HA 0.673 5.133 4.460 -0.000 0.000 0.325 229 C C -2.058 173.059 174.990 0.212 0.000 1.352 229 C CA -0.971 58.105 59.018 0.097 0.000 1.308 229 C CB 0.909 28.776 27.740 0.212 0.000 1.619 229 C HN 0.059 nan 8.230 nan 0.000 0.469 230 F N 3.809 123.739 119.950 -0.033 0.000 2.569 230 F HA 0.872 5.399 4.527 -0.000 0.000 0.312 230 F C -1.135 174.490 175.800 -0.291 0.000 1.109 230 F CA -0.998 56.933 58.000 -0.116 0.000 0.919 230 F CB 1.225 40.051 39.000 -0.290 0.000 1.211 230 F HN 0.573 nan 8.300 nan 0.000 0.446 231 I N 5.698 125.540 120.570 -1.215 0.000 2.582 231 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 231 I C -1.433 173.776 176.117 -1.513 0.000 1.066 231 I CA -0.875 59.676 61.300 -1.249 0.000 1.053 231 I CB 2.030 39.420 38.000 -1.018 0.000 1.241 231 I HN 0.738 nan 8.210 nan 0.000 0.421 232 C N 6.491 124.964 119.300 -1.378 0.000 2.381 232 C HA 0.686 5.146 4.460 -0.000 0.000 0.328 232 C C -0.261 174.406 174.990 -0.539 0.000 1.190 232 C CA -0.368 58.038 59.018 -1.020 0.000 1.369 232 C CB -0.381 26.630 27.740 -1.216 0.000 2.029 232 C HN 0.905 nan 8.230 nan 0.000 0.448 233 C N 6.214 125.326 119.300 -0.313 0.000 2.355 233 C HA 0.687 5.147 4.460 -0.000 0.000 0.332 233 C C -0.180 174.778 174.990 -0.054 0.000 1.255 233 C CA -0.524 58.438 59.018 -0.093 0.000 1.792 233 C CB 0.166 27.871 27.740 -0.058 0.000 2.300 233 C HN 0.805 nan 8.230 nan 0.000 0.515 234 I N 3.559 124.139 120.570 0.016 0.000 2.439 234 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 234 I C -0.843 175.296 176.117 0.038 0.000 1.021 234 I CA -0.226 61.088 61.300 0.023 0.000 1.091 234 I CB 1.105 39.133 38.000 0.047 0.000 1.242 234 I HN 0.443 nan 8.210 nan 0.000 0.439 235 L N 5.926 127.166 121.223 0.027 0.000 2.294 235 L HA 0.701 5.041 4.340 -0.000 0.000 0.283 235 L C -0.020 176.887 176.870 0.061 0.000 1.015 235 L CA -0.134 54.722 54.840 0.028 0.000 0.831 235 L CB 1.409 43.471 42.059 0.005 0.000 1.217 235 L HN 0.654 nan 8.230 nan 0.000 0.420 236 S N 0.625 116.365 115.700 0.067 0.000 2.671 236 S HA 0.425 4.895 4.470 -0.000 0.000 0.270 236 S C -1.278 173.334 174.600 0.020 0.000 1.166 236 S CA -0.719 57.570 58.200 0.149 0.000 0.868 236 S CB 1.132 64.492 63.200 0.267 0.000 1.190 236 S HN 0.606 nan 8.310 nan 0.000 0.494 237 H N -0.091 119.011 119.070 0.052 0.000 2.508 237 H HA 0.715 5.271 4.556 -0.000 0.000 0.358 237 H C 0.633 176.065 175.328 0.175 0.000 1.212 237 H CA 0.758 56.771 56.048 -0.058 0.000 1.356 237 H CB 1.097 30.634 29.762 -0.374 0.000 1.525 237 H HN 0.951 nan 8.280 nan 0.000 0.578 238 G N 0.079 109.092 108.800 0.355 0.000 2.550 238 G HA2 0.336 4.296 3.960 -0.000 0.000 0.293 238 G HA3 0.336 4.296 3.960 -0.000 0.000 0.293 238 G C -1.411 173.542 174.900 0.088 0.000 1.402 238 G CA -0.353 44.834 45.100 0.144 0.000 0.784 238 G HN 0.538 nan 8.290 nan 0.000 0.482 239 D N -0.946 119.397 120.400 -0.096 0.000 2.812 239 D HA 0.325 4.965 4.640 -0.000 0.000 0.318 239 D C -0.497 175.760 176.300 -0.071 0.000 1.234 239 D CA -0.654 53.317 54.000 -0.049 0.000 0.989 239 D CB 1.438 42.211 40.800 -0.045 0.000 1.442 239 D HN 0.323 nan 8.370 nan 0.000 0.537 240 K N 0.479 120.850 120.400 -0.049 0.000 2.405 240 K HA 0.289 4.609 4.320 -0.000 0.000 0.273 240 K C 0.907 177.475 176.600 -0.054 0.000 1.116 240 K CA 1.157 57.419 56.287 -0.042 0.000 1.155 240 K CB -0.421 32.060 32.500 -0.031 0.000 0.858 240 K HN 0.635 nan 8.250 nan 0.000 0.477 241 G N 2.470 111.244 108.800 -0.043 0.000 2.196 241 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.268 241 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.268 241 G C 0.170 175.041 174.900 -0.049 0.000 0.975 241 G CA 1.030 46.108 45.100 -0.037 0.000 0.648 241 G HN 0.667 nan 8.290 nan 0.000 0.538 242 I N -2.796 117.716 120.570 -0.096 0.000 3.170 242 I HA 0.927 5.097 4.170 -0.000 0.000 0.312 242 I C -0.389 175.628 176.117 -0.167 0.000 1.085 242 I CA -2.490 58.725 61.300 -0.141 0.000 0.999 242 I CB 1.509 39.376 38.000 -0.222 0.000 1.233 242 I HN -0.075 nan 8.210 nan 0.000 0.467 243 I N 2.165 122.636 120.570 -0.165 0.000 2.509 243 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 243 I C -1.298 174.752 176.117 -0.110 0.000 1.020 243 I CA -0.457 60.791 61.300 -0.088 0.000 1.088 243 I CB 1.735 39.722 38.000 -0.022 0.000 1.267 243 I HN 0.407 nan 8.210 nan 0.000 0.430 244 Y N 3.951 124.318 120.300 0.112 0.000 2.313 244 Y HA 0.600 5.150 4.550 -0.000 0.000 0.332 244 Y C 0.939 176.973 175.900 0.223 0.000 1.071 244 Y CA -0.402 57.798 58.100 0.167 0.000 1.169 244 Y CB 1.418 40.003 38.460 0.209 0.000 1.192 244 Y HN 0.631 nan 8.280 nan 0.000 0.487 245 G N 0.900 109.910 108.800 0.350 0.000 2.444 245 G HA2 0.134 4.094 3.960 -0.000 0.000 0.268 245 G HA3 0.134 4.094 3.960 -0.000 0.000 0.268 245 G C 0.953 175.959 174.900 0.176 0.000 1.203 245 G CA -0.349 44.860 45.100 0.181 0.000 0.835 245 G HN 0.704 nan 8.290 nan 0.000 0.543 246 T N -0.125 114.370 114.554 -0.098 0.000 2.918 246 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 246 T C 1.629 176.236 174.700 -0.155 0.000 1.104 246 T CA 1.998 63.822 62.100 -0.461 0.000 1.114 246 T CB -0.261 68.327 68.868 -0.466 0.000 0.855 246 T HN 0.715 nan 8.240 nan 0.000 0.518 247 D N -0.818 119.581 120.400 -0.002 0.000 2.363 247 D HA 0.316 4.956 4.640 -0.000 0.000 0.214 247 D C 1.053 177.410 176.300 0.096 0.000 1.093 247 D CA 0.543 54.567 54.000 0.039 0.000 0.837 247 D CB -0.202 40.618 40.800 0.033 0.000 0.948 247 D HN 0.521 nan 8.370 nan 0.000 0.507 255 E N 0.576 120.848 120.200 0.121 0.000 2.216 255 E HA 0.741 5.091 4.350 -0.000 0.000 0.279 255 E C -0.909 175.690 176.600 -0.002 0.000 0.997 255 E CA -0.581 55.812 56.400 -0.011 0.000 0.817 255 E CB 1.631 31.293 29.700 -0.063 0.000 1.096 255 E HN 0.495 nan 8.360 nan 0.000 0.393 256 A N 4.656 127.436 122.820 -0.068 0.000 2.340 256 A HA 0.471 4.791 4.320 -0.000 0.000 0.297 256 A C -2.583 174.988 177.584 -0.022 0.000 1.195 256 A CA -1.730 50.277 52.037 -0.051 0.000 0.769 256 A CB 0.804 19.665 19.000 -0.231 0.000 1.163 256 A HN 0.340 nan 8.150 nan 0.000 0.472 257 P HA 0.137 nan 4.420 nan 0.000 0.267 257 P C 0.939 178.277 177.300 0.064 0.000 1.205 257 P CA -0.040 63.094 63.100 0.057 0.000 0.765 257 P CB 0.523 32.289 31.700 0.109 0.000 0.828 258 I N 2.064 122.655 120.570 0.034 0.000 2.423 258 I HA -0.286 3.884 4.170 -0.000 0.000 0.254 258 I C 1.872 178.004 176.117 0.025 0.000 1.151 258 I CA 1.530 62.837 61.300 0.012 0.000 1.421 258 I CB -0.446 37.550 38.000 -0.006 0.000 1.079 258 I HN 0.435 nan 8.210 nan 0.000 0.431 259 Y N 2.151 122.421 120.300 -0.051 0.000 2.181 259 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 259 Y C 2.528 178.416 175.900 -0.019 0.000 1.146 259 Y CA 1.499 59.567 58.100 -0.054 0.000 1.164 259 Y CB -0.168 38.271 38.460 -0.036 0.000 0.982 259 Y HN 0.133 nan 8.280 nan 0.000 0.515 260 E N 0.256 120.475 120.200 0.032 0.000 2.118 260 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 260 E C 2.306 178.935 176.600 0.048 0.000 0.992 260 E CA 1.517 57.932 56.400 0.025 0.000 0.804 260 E CB -0.449 29.383 29.700 0.220 0.000 0.741 260 E HN 0.529 nan 8.360 nan 0.000 0.458 261 L N 0.615 121.877 121.223 0.065 0.000 1.988 261 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 261 L C 2.900 179.796 176.870 0.043 0.000 1.071 261 L CA 1.895 56.806 54.840 0.117 0.000 0.744 261 L CB -1.317 40.794 42.059 0.086 0.000 0.893 261 L HN 0.215 nan 8.230 nan 0.000 0.433 262 T N -2.893 111.469 114.554 -0.319 0.000 2.915 262 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 262 T C 1.925 176.510 174.700 -0.191 0.000 1.071 262 T CA 1.126 62.876 62.100 -0.583 0.000 1.132 262 T CB -0.481 67.895 68.868 -0.819 0.000 0.878 262 T HN 0.411 nan 8.240 nan 0.000 0.479 263 S N 0.760 116.273 115.700 -0.311 0.000 2.555 263 S HA -0.030 4.439 4.470 -0.000 0.000 0.230 263 S C 1.963 176.461 174.600 -0.169 0.000 0.978 263 S CA 0.057 58.056 58.200 -0.335 0.000 0.934 263 S CB -0.483 62.312 63.200 -0.675 0.000 0.766 263 S HN 0.385 nan 8.310 nan 0.000 0.533 264 Q N 0.226 119.977 119.800 -0.082 0.000 2.291 264 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 264 Q C 0.099 175.762 176.000 -0.563 0.000 0.970 264 Q CA 0.890 56.515 55.803 -0.296 0.000 0.876 264 Q CB -0.289 28.255 28.738 -0.323 0.000 0.935 264 Q HN 0.789 nan 8.270 nan 0.000 0.455 265 F N 0.316 120.262 119.950 -0.006 0.000 2.772 265 F HA 0.138 4.665 4.527 0.000 0.000 0.302 265 F C 1.211 176.994 175.800 -0.028 0.000 1.136 265 F CA -0.616 57.374 58.000 -0.017 0.000 1.322 265 F CB -0.290 38.742 39.000 0.053 0.000 0.967 265 F HN -0.185 nan 8.300 nan 0.000 0.513 266 T N -2.290 112.290 114.554 0.043 0.000 2.652 266 T HA 0.210 4.560 4.350 -0.000 0.000 0.345 266 T C 1.797 176.508 174.700 0.019 0.000 1.051 266 T CA 0.187 62.302 62.100 0.025 0.000 1.021 266 T CB 0.408 69.265 68.868 -0.017 0.000 1.141 266 T HN 0.256 nan 8.240 nan 0.000 0.518 267 G N -0.347 108.463 108.800 0.016 0.000 2.394 267 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 267 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 267 G C 1.571 176.469 174.900 -0.002 0.000 1.176 267 G CA 0.698 45.806 45.100 0.014 0.000 0.786 267 G HN 0.660 nan 8.290 nan 0.000 0.533 268 L N 0.099 121.314 121.223 -0.012 0.000 1.973 268 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 268 L C 2.914 179.758 176.870 -0.043 0.000 1.073 268 L CA 1.176 56.002 54.840 -0.023 0.000 0.746 268 L CB -0.555 41.489 42.059 -0.025 0.000 0.891 268 L HN 0.036 nan 8.230 nan 0.000 0.433 269 K N -0.350 120.010 120.400 -0.066 0.000 2.189 269 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 269 K C 0.832 177.360 176.600 -0.120 0.000 1.046 269 K CA 1.228 57.448 56.287 -0.113 0.000 0.928 269 K CB -0.431 31.972 32.500 -0.161 0.000 0.720 269 K HN 0.430 nan 8.250 nan 0.000 0.458 270 C N 0.616 119.871 119.300 -0.075 0.000 3.432 270 C HA 0.318 4.778 4.460 -0.000 0.000 0.242 270 C C -2.148 172.844 174.990 0.003 0.000 1.152 270 C CA -1.488 57.503 59.018 -0.045 0.000 1.242 270 C CB 0.422 28.118 27.740 -0.074 0.000 1.802 270 C HN 0.100 nan 8.230 nan 0.000 0.577 271 P HA -0.138 nan 4.420 nan 0.000 0.218 271 P C 1.631 178.955 177.300 0.040 0.000 1.146 271 P CA 1.802 64.913 63.100 0.020 0.000 0.820 271 P CB 0.169 31.877 31.700 0.013 0.000 0.778 272 S N -1.098 114.642 115.700 0.067 0.000 2.442 272 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 272 S C 1.624 176.284 174.600 0.101 0.000 1.007 272 S CA 0.947 59.212 58.200 0.107 0.000 0.965 272 S CB -0.832 62.480 63.200 0.187 0.000 0.773 272 S HN 0.204 nan 8.310 nan 0.000 0.504 273 L N 0.723 121.973 121.223 0.045 0.000 2.616 273 L HA 0.349 4.689 4.340 -0.000 0.000 0.229 273 L C 1.046 177.923 176.870 0.012 0.000 1.110 273 L CA -0.321 54.517 54.840 -0.004 0.000 0.884 273 L CB -0.318 41.681 42.059 -0.100 0.000 1.115 273 L HN 0.203 nan 8.230 nan 0.000 0.481 274 A N 0.730 123.566 122.820 0.027 0.000 2.583 274 A HA 0.266 4.586 4.320 -0.000 0.000 0.249 274 A C 1.475 179.084 177.584 0.042 0.000 1.035 274 A CA 0.974 53.031 52.037 0.034 0.000 0.777 274 A CB -0.658 18.363 19.000 0.034 0.000 0.942 274 A HN 0.662 nan 8.150 nan 0.000 0.516 275 G N 2.017 110.848 108.800 0.051 0.000 2.136 275 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 275 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 275 G C 0.043 174.974 174.900 0.052 0.000 0.989 275 G CA 0.791 45.943 45.100 0.085 0.000 0.682 275 G HN 0.917 nan 8.290 nan 0.000 0.522 276 K N 0.938 121.313 120.400 -0.041 0.000 2.316 276 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 276 K C -2.544 173.877 176.600 -0.298 0.000 0.934 276 K CA -2.205 53.984 56.287 -0.164 0.000 0.802 276 K CB 2.785 35.248 32.500 -0.061 0.000 1.171 276 K HN -0.014 nan 8.250 nan 0.000 0.426 277 P HA -0.044 nan 4.420 nan 0.000 0.261 277 P C -1.249 175.945 177.300 -0.176 0.000 1.183 277 P CA 0.196 63.006 63.100 -0.483 0.000 0.761 277 P CB 0.377 31.739 31.700 -0.564 0.000 0.785 278 K N 2.739 123.086 120.400 -0.087 0.000 2.464 278 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 278 K C -0.616 175.959 176.600 -0.042 0.000 1.000 278 K CA -0.843 55.445 56.287 0.002 0.000 0.951 278 K CB 1.539 34.130 32.500 0.153 0.000 1.183 278 K HN 0.206 nan 8.250 nan 0.000 0.445 279 V N 4.085 123.827 119.914 -0.288 0.000 2.427 279 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 279 V C -0.673 175.026 176.094 -0.658 0.000 1.034 279 V CA -0.661 61.387 62.300 -0.419 0.000 0.893 279 V CB 0.428 31.920 31.823 -0.552 0.000 0.982 279 V HN 0.493 nan 8.190 nan 0.000 0.452 280 F N 4.398 123.990 119.950 -0.597 0.000 2.477 280 F HA 0.638 5.165 4.527 -0.000 0.000 0.335 280 F C -0.481 174.990 175.800 -0.549 0.000 1.130 280 F CA -0.776 56.927 58.000 -0.495 0.000 0.948 280 F CB 1.589 40.426 39.000 -0.272 0.000 1.154 280 F HN 0.280 nan 8.300 nan 0.000 0.439 281 F N 4.533 124.467 119.950 -0.027 0.000 2.388 281 F HA 0.539 5.066 4.527 -0.000 0.000 0.358 281 F C -0.013 175.791 175.800 0.007 0.000 1.122 281 F CA -0.942 57.050 58.000 -0.014 0.000 1.056 281 F CB 1.093 40.060 39.000 -0.054 0.000 1.155 281 F HN 0.200 nan 8.300 nan 0.000 0.461 282 I N 3.524 124.208 120.570 0.190 0.000 2.355 282 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 282 I C -0.718 175.459 176.117 0.099 0.000 0.999 282 I CA -0.895 60.477 61.300 0.120 0.000 1.163 282 I CB 1.737 39.787 38.000 0.083 0.000 1.316 282 I HN 0.419 nan 8.210 nan 0.000 0.454 283 Q N 6.934 126.780 119.800 0.076 0.000 2.425 283 Q HA 0.797 5.137 4.340 -0.000 0.000 0.254 283 Q C -1.314 174.710 176.000 0.039 0.000 1.032 283 Q CA -0.331 55.503 55.803 0.050 0.000 0.798 283 Q CB 1.427 30.184 28.738 0.032 0.000 1.210 283 Q HN 0.782 nan 8.270 nan 0.000 0.491 284 A N 1.987 124.831 122.820 0.040 0.000 2.511 284 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 284 A C -1.035 176.575 177.584 0.044 0.000 1.098 284 A CA -0.686 51.380 52.037 0.049 0.000 0.643 284 A CB 0.437 19.477 19.000 0.067 0.000 1.302 284 A HN 0.680 nan 8.150 nan 0.000 0.446 285 C N -0.037 119.299 119.300 0.061 0.000 2.443 285 C HA 0.631 5.091 4.460 -0.000 0.000 0.369 285 C C 0.774 175.773 174.990 0.016 0.000 1.241 285 C CA -0.107 58.926 59.018 0.025 0.000 2.413 285 C CB 0.977 28.727 27.740 0.016 0.000 2.451 285 C HN 0.740 nan 8.230 nan 0.000 0.595 286 Q N 0.565 120.360 119.800 -0.008 0.000 2.110 286 Q HA 0.350 4.690 4.340 -0.000 0.000 0.232 286 Q C 0.245 176.232 176.000 -0.023 0.000 0.810 286 Q CA 0.198 55.992 55.803 -0.015 0.000 1.083 286 Q CB 1.070 29.801 28.738 -0.013 0.000 1.193 286 Q HN 1.114 nan 8.270 nan 0.000 0.471 287 G N 0.747 109.530 108.800 -0.028 0.000 2.337 287 G HA2 0.035 3.995 3.960 -0.000 0.000 0.298 287 G HA3 0.035 3.995 3.960 -0.000 0.000 0.298 287 G C -1.042 173.812 174.900 -0.076 0.000 1.335 287 G CA -0.285 44.792 45.100 -0.038 0.000 0.875 287 G HN 0.063 nan 8.290 nan 0.000 0.579 288 D N -0.565 119.784 120.400 -0.084 0.000 2.402 288 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 288 D C 0.022 176.206 176.300 -0.193 0.000 1.128 288 D CA -0.289 53.626 54.000 -0.142 0.000 0.833 288 D CB 0.120 40.869 40.800 -0.085 0.000 0.971 288 D HN 0.153 nan 8.370 nan 0.000 0.503 289 N N 0.529 119.147 118.700 -0.138 0.000 2.515 289 N HA 0.187 4.927 4.740 -0.000 0.000 0.279 289 N C -0.972 174.445 175.510 -0.155 0.000 1.164 289 N CA -0.217 52.786 53.050 -0.078 0.000 0.982 289 N CB 0.450 38.934 38.487 -0.006 0.000 1.170 289 N HN 0.083 nan 8.380 nan 0.000 0.474 290 Y N 0.208 120.510 120.300 0.003 0.000 2.328 290 Y HA 0.175 4.725 4.550 -0.000 0.000 0.337 290 Y C 0.614 176.516 175.900 0.004 0.000 1.008 290 Y CA -0.727 57.375 58.100 0.004 0.000 1.129 290 Y CB 1.093 39.554 38.460 0.003 0.000 1.185 290 Y HN 0.365 nan 8.280 nan 0.000 0.476 291 Q N 4.017 123.899 119.800 0.137 0.000 2.271 291 Q HA 0.134 4.474 4.340 -0.000 0.000 0.273 291 Q C -0.902 175.155 176.000 0.095 0.000 1.051 291 Q CA 0.029 55.884 55.803 0.086 0.000 0.901 291 Q CB 0.383 29.154 28.738 0.056 0.000 1.174 291 Q HN 0.501 nan 8.270 nan 0.000 0.385 292 K N 2.195 122.637 120.400 0.070 0.000 2.154 292 K HA 0.538 4.858 4.320 -0.000 0.000 0.264 292 K C 0.124 176.745 176.600 0.034 0.000 1.008 292 K CA -0.198 56.118 56.287 0.049 0.000 0.937 292 K CB 0.896 33.418 32.500 0.035 0.000 1.002 292 K HN 0.765 nan 8.250 nan 0.000 0.469 293 G N 1.393 110.207 108.800 0.024 0.000 2.410 293 G HA2 0.599 4.559 3.960 -0.000 0.000 0.330 293 G HA3 0.599 4.559 3.960 -0.000 0.000 0.330 293 G C -0.518 174.389 174.900 0.012 0.000 1.142 293 G CA -0.800 44.311 45.100 0.018 0.000 0.902 293 G HN 0.679 nan 8.290 nan 0.000 0.491 294 I N -0.068 120.508 120.570 0.011 0.000 2.647 294 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 294 I C -2.201 173.920 176.117 0.006 0.000 1.078 294 I CA -2.343 58.962 61.300 0.008 0.000 1.048 294 I CB 2.505 40.511 38.000 0.009 0.000 1.239 294 I HN 0.337 nan 8.210 nan 0.000 0.421 295 P HA 0.487 nan 4.420 nan 0.000 0.279 295 P C -0.624 176.678 177.300 0.004 0.000 1.239 295 P CA -0.125 62.977 63.100 0.004 0.000 0.789 295 P CB 1.947 33.648 31.700 0.002 0.000 0.933 296 V N -1.552 118.364 119.914 0.004 0.000 3.130 296 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 296 V C -0.763 175.333 176.094 0.003 0.000 1.413 296 V CA -1.157 61.145 62.300 0.003 0.000 1.053 296 V CB 1.471 33.297 31.823 0.004 0.000 1.075 296 V HN 0.520 nan 8.190 nan 0.000 0.465 297 E N 0.781 120.983 120.200 0.003 0.000 2.249 297 E HA 0.504 4.854 4.350 -0.000 0.000 0.280 297 E C -0.106 176.495 176.600 0.002 0.000 1.016 297 E CA -0.058 56.343 56.400 0.002 0.000 0.830 297 E CB 1.239 30.940 29.700 0.002 0.000 1.081 297 E HN 0.880 nan 8.360 nan 0.000 0.395 298 T N 4.968 119.523 114.554 0.002 0.000 2.819 298 T HA -0.072 4.278 4.350 -0.000 0.000 0.282 298 T C -0.078 174.624 174.700 0.002 0.000 1.013 298 T CA 0.342 62.443 62.100 0.002 0.000 1.159 298 T CB -0.003 68.866 68.868 0.001 0.000 1.007 298 T HN 0.421 nan 8.240 nan 0.000 0.514 299 D N 0.000 120.401 120.400 0.002 0.000 6.856 299 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 299 D CA 0.000 54.002 54.000 0.003 0.000 0.868 299 D CB 0.000 40.802 40.800 0.004 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683