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 1ysd_1_B DATA FIRST_RESID 198 DATA SEQUENCE GSSMVTGGMA SKWDQKGMDI AYEEALLGYK EGGVPIGGCL INNKDGSVLG DATA SEQUENCE RGHNMRFQKG SATLHGEIST LENCGRLEGK VYKDTTLYTT LSPCDMCTGA DATA SEQUENCE IIMYGIPRCV VGENVNFKSK GEKYLQTRGH EVVVVDDERC KKLMKQFIDE DATA SEQUENCE RPQDWFEDIG E 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 198 G C 0.000 174.915 174.900 0.025 0.000 0.946 198 G CA 0.000 45.120 45.100 0.034 0.000 0.502 199 S N 0.103 115.818 115.700 0.025 0.000 2.610 199 S HA 0.616 5.086 4.470 -0.000 0.000 0.273 199 S C 1.739 176.347 174.600 0.013 0.000 1.274 199 S CA 0.446 58.657 58.200 0.018 0.000 1.023 199 S CB 1.287 64.497 63.200 0.017 0.000 0.962 199 S HN 1.168 nan 8.310 nan 0.000 0.523 200 S N 3.467 119.173 115.700 0.010 0.000 2.492 200 S HA 0.193 4.662 4.470 -0.000 0.000 0.218 200 S C 0.759 175.363 174.600 0.007 0.000 1.016 200 S CA -0.127 58.078 58.200 0.008 0.000 0.916 200 S CB -0.240 62.964 63.200 0.006 0.000 0.791 200 S HN 0.735 nan 8.310 nan 0.000 0.513 201 M N 3.400 123.004 119.600 0.007 0.000 3.157 201 M HA 0.398 4.877 4.480 -0.000 0.000 0.213 201 M C -0.613 175.690 176.300 0.005 0.000 1.177 201 M CA -0.575 54.728 55.300 0.005 0.000 1.109 201 M CB 0.501 33.104 32.600 0.004 0.000 1.262 201 M HN 0.301 nan 8.290 nan 0.000 0.570 202 V N -1.554 118.364 119.914 0.006 0.000 3.345 202 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 202 V C -0.317 175.781 176.094 0.006 0.000 1.168 202 V CA -0.459 61.845 62.300 0.006 0.000 1.024 202 V CB 1.740 33.569 31.823 0.010 0.000 1.211 202 V HN 0.465 nan 8.190 nan 0.000 0.461 203 T N -1.204 113.354 114.554 0.006 0.000 2.883 203 T HA 0.745 5.095 4.350 -0.000 0.000 0.301 203 T C 0.201 174.906 174.700 0.009 0.000 1.158 203 T CA 0.278 62.382 62.100 0.006 0.000 1.007 203 T CB 1.390 70.260 68.868 0.003 0.000 1.186 203 T HN 1.354 nan 8.240 nan 0.000 0.499 204 G N 1.039 109.844 108.800 0.010 0.000 3.387 204 G HA2 0.731 4.691 3.960 -0.000 0.000 0.195 204 G HA3 0.731 4.691 3.960 -0.000 0.000 0.195 204 G C 0.400 175.308 174.900 0.013 0.000 1.853 204 G CA 0.029 45.137 45.100 0.013 0.000 0.879 204 G HN 1.114 nan 8.290 nan 0.000 0.651 205 G N -1.905 106.904 108.800 0.015 0.000 2.695 205 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 205 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 205 G C 0.067 174.976 174.900 0.016 0.000 1.410 205 G CA -0.527 44.582 45.100 0.016 0.000 0.844 205 G HN 0.326 nan 8.290 nan 0.000 0.478 206 M N 0.206 119.816 119.600 0.016 0.000 2.018 206 M HA 0.592 5.072 4.480 -0.000 0.000 0.190 206 M C 0.685 176.996 176.300 0.018 0.000 1.341 206 M CA 0.652 55.960 55.300 0.013 0.000 1.140 206 M CB 0.272 32.878 32.600 0.010 0.000 0.956 206 M HN 0.800 nan 8.290 nan 0.000 0.429 207 A N 0.058 122.890 122.820 0.020 0.000 2.547 207 A HA 0.500 4.820 4.320 -0.000 0.000 0.300 207 A C -1.082 176.515 177.584 0.021 0.000 1.061 207 A CA -0.621 51.430 52.037 0.024 0.000 0.808 207 A CB 1.133 20.138 19.000 0.008 0.000 1.304 207 A HN 0.347 nan 8.150 nan 0.000 0.393 208 S N 0.800 116.530 115.700 0.050 0.000 2.608 208 S HA 0.465 4.935 4.470 -0.000 0.000 0.291 208 S C 1.249 175.836 174.600 -0.021 0.000 1.146 208 S CA 0.052 58.281 58.200 0.049 0.000 1.043 208 S CB 0.982 64.273 63.200 0.152 0.000 1.037 208 S HN 0.870 nan 8.310 nan 0.000 0.520 209 K N 1.701 121.994 120.400 -0.178 0.000 2.365 209 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 209 K C 0.636 176.971 176.600 -0.441 0.000 1.045 209 K CA 0.925 56.976 56.287 -0.393 0.000 0.962 209 K CB -0.138 31.974 32.500 -0.646 0.000 0.759 209 K HN 0.734 nan 8.250 nan 0.000 0.469 210 W N 1.659 122.995 121.300 0.061 0.000 3.278 210 W HA 0.147 4.807 4.660 -0.000 0.000 0.308 210 W C 0.844 177.372 176.519 0.015 0.000 1.253 210 W CA -0.670 56.699 57.345 0.041 0.000 1.759 210 W CB 0.412 29.918 29.460 0.076 0.000 1.093 210 W HN 0.025 nan 8.180 nan 0.000 0.648 211 D N 0.457 121.014 120.400 0.261 0.000 2.149 211 D HA -0.231 4.408 4.640 -0.000 0.000 0.198 211 D C 1.946 178.273 176.300 0.045 0.000 0.990 211 D CA 1.420 55.580 54.000 0.267 0.000 0.839 211 D CB -0.350 40.611 40.800 0.269 0.000 0.948 211 D HN 0.169 nan 8.370 nan 0.000 0.460 212 Q N 1.032 120.847 119.800 0.025 0.000 2.050 212 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 212 Q C 1.968 177.942 176.000 -0.044 0.000 0.980 212 Q CA 1.614 57.412 55.803 -0.009 0.000 0.840 212 Q CB -0.086 28.647 28.738 -0.009 0.000 0.898 212 Q HN 0.200 nan 8.270 nan 0.000 0.424 213 K N -1.161 119.224 120.400 -0.024 0.000 2.026 213 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 213 K C 1.934 178.414 176.600 -0.199 0.000 1.048 213 K CA 1.451 57.719 56.287 -0.033 0.000 0.929 213 K CB -0.635 31.930 32.500 0.107 0.000 0.713 213 K HN 0.344 nan 8.250 nan 0.000 0.439 214 G N 1.257 109.749 108.800 -0.513 0.000 2.446 214 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 214 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 214 G C 1.380 175.925 174.900 -0.591 0.000 1.168 214 G CA 1.042 45.469 45.100 -1.121 0.000 0.771 214 G HN 0.308 nan 8.290 nan 0.000 0.551 215 M N 0.801 120.207 119.600 -0.323 0.000 2.319 215 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 215 M C 1.650 177.964 176.300 0.024 0.000 1.068 215 M CA 1.036 56.327 55.300 -0.016 0.000 1.118 215 M CB -0.308 32.322 32.600 0.051 0.000 1.395 215 M HN 0.055 nan 8.290 nan 0.000 0.435 216 D N -0.069 120.323 120.400 -0.014 0.000 2.097 216 D HA -0.120 4.519 4.640 -0.000 0.000 0.197 216 D C 1.984 178.328 176.300 0.073 0.000 0.984 216 D CA 1.225 55.257 54.000 0.054 0.000 0.826 216 D CB -0.159 40.655 40.800 0.023 0.000 0.973 216 D HN 0.280 nan 8.370 nan 0.000 0.460 217 I N 1.222 121.795 120.570 0.004 0.000 2.179 217 I HA -0.204 3.965 4.170 -0.000 0.000 0.242 217 I C 2.467 178.609 176.117 0.042 0.000 1.088 217 I CA 0.795 62.100 61.300 0.009 0.000 1.357 217 I CB -1.369 36.616 38.000 -0.025 0.000 1.051 217 I HN -0.110 nan 8.210 nan 0.000 0.409 218 A N 0.174 123.033 122.820 0.066 0.000 1.908 218 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 218 A C 2.385 180.036 177.584 0.112 0.000 1.181 218 A CA 1.785 53.887 52.037 0.108 0.000 0.627 218 A CB -1.211 17.882 19.000 0.155 0.000 0.818 218 A HN 0.482 nan 8.150 nan 0.000 0.445 219 Y N 0.618 120.920 120.300 0.003 0.000 2.181 219 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 219 Y C 2.309 178.195 175.900 -0.023 0.000 1.146 219 Y CA 2.090 60.181 58.100 -0.014 0.000 1.164 219 Y CB -0.505 37.944 38.460 -0.018 0.000 0.982 219 Y HN 0.554 nan 8.280 nan 0.000 0.515 220 E N -0.245 119.893 120.200 -0.105 0.000 2.085 220 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 220 E C 1.977 178.466 176.600 -0.184 0.000 0.994 220 E CA 1.513 57.802 56.400 -0.185 0.000 0.801 220 E CB -0.074 29.593 29.700 -0.054 0.000 0.743 220 E HN 0.462 nan 8.360 nan 0.000 0.453 221 E N 0.189 120.334 120.200 -0.091 0.000 2.106 221 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 221 E C 1.975 178.471 176.600 -0.173 0.000 0.984 221 E CA 1.021 57.380 56.400 -0.067 0.000 0.806 221 E CB -0.256 29.492 29.700 0.082 0.000 0.750 221 E HN 0.406 nan 8.360 nan 0.000 0.458 222 A N 1.138 123.872 122.820 -0.144 0.000 1.902 222 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 222 A C 2.377 179.821 177.584 -0.234 0.000 1.181 222 A CA 0.960 52.903 52.037 -0.158 0.000 0.623 222 A CB -0.662 18.272 19.000 -0.110 0.000 0.818 222 A HN 0.172 nan 8.150 nan 0.000 0.443 223 L N -0.816 120.196 121.223 -0.352 0.000 2.083 223 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 223 L C 2.604 179.363 176.870 -0.186 0.000 1.083 223 L CA 1.084 55.753 54.840 -0.285 0.000 0.752 223 L CB -0.434 41.373 42.059 -0.419 0.000 0.899 223 L HN 0.468 nan 8.230 nan 0.000 0.433 224 L N -0.304 120.753 121.223 -0.276 0.000 2.017 224 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 224 L C 2.449 179.081 176.870 -0.397 0.000 1.073 224 L CA 1.724 56.373 54.840 -0.319 0.000 0.745 224 L CB -0.653 41.170 42.059 -0.394 0.000 0.894 224 L HN 0.301 nan 8.230 nan 0.000 0.432 225 G N -1.544 106.915 108.800 -0.568 0.000 2.418 225 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 225 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 225 G C 1.460 176.329 174.900 -0.051 0.000 1.158 225 G CA 0.952 45.873 45.100 -0.298 0.000 0.771 225 G HN 0.514 nan 8.290 nan 0.000 0.545 226 Y N 1.081 121.270 120.300 -0.185 0.000 2.181 226 Y HA -0.098 4.451 4.550 -0.001 0.000 0.288 226 Y C 2.880 178.729 175.900 -0.085 0.000 1.146 226 Y CA 1.895 59.922 58.100 -0.122 0.000 1.164 226 Y CB 0.074 38.463 38.460 -0.119 0.000 0.982 226 Y HN 0.100 nan 8.280 nan 0.000 0.515 227 K N 0.990 121.334 120.400 -0.094 0.000 2.147 227 K HA -0.213 4.106 4.320 -0.000 0.000 0.205 227 K C 1.163 177.682 176.600 -0.134 0.000 1.049 227 K CA 1.933 58.134 56.287 -0.144 0.000 0.936 227 K CB -0.180 32.267 32.500 -0.089 0.000 0.722 227 K HN 0.522 nan 8.250 nan 0.000 0.446 228 E N -0.812 119.334 120.200 -0.091 0.000 2.502 228 E HA 0.020 4.369 4.350 -0.000 0.000 0.194 228 E C 0.565 177.142 176.600 -0.038 0.000 1.062 228 E CA 0.349 56.728 56.400 -0.035 0.000 0.867 228 E CB 0.095 29.816 29.700 0.035 0.000 0.888 228 E HN 0.575 nan 8.360 nan 0.000 0.510 229 G N 0.952 109.684 108.800 -0.113 0.000 2.147 229 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.244 229 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.244 229 G C 0.344 175.193 174.900 -0.084 0.000 1.005 229 G CA -0.073 44.946 45.100 -0.134 0.000 0.713 229 G HN 0.489 nan 8.290 nan 0.000 0.515 230 G N -1.633 107.176 108.800 0.015 0.000 2.820 230 G HA2 0.707 4.666 3.960 -0.000 0.000 0.291 230 G HA3 0.707 4.666 3.960 -0.000 0.000 0.291 230 G C 0.083 175.001 174.900 0.031 0.000 1.323 230 G CA -0.127 45.053 45.100 0.133 0.000 1.055 230 G HN 0.916 nan 8.290 nan 0.000 0.520 231 V N 2.153 122.094 119.914 0.045 0.000 2.485 231 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 231 V C -1.468 174.432 176.094 -0.324 0.000 1.022 231 V CA -0.772 61.274 62.300 -0.422 0.000 1.067 231 V CB 1.129 32.877 31.823 -0.125 0.000 0.967 231 V HN 0.583 nan 8.190 nan 0.000 0.479 232 P HA 0.279 nan 4.420 nan 0.000 0.230 232 P C -0.516 176.663 177.300 -0.201 0.000 1.791 232 P CA 0.321 63.266 63.100 -0.258 0.000 1.020 232 P CB -0.125 31.391 31.700 -0.306 0.000 1.977 233 I N 0.837 121.340 120.570 -0.111 0.000 2.447 233 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 233 I C 0.615 176.756 176.117 0.040 0.000 1.023 233 I CA -0.571 60.700 61.300 -0.047 0.000 1.083 233 I CB 2.463 40.427 38.000 -0.061 0.000 1.245 233 I HN 0.106 nan 8.210 nan 0.000 0.434 234 G N 3.165 112.001 108.800 0.059 0.000 2.730 234 G HA2 0.905 4.864 3.960 -0.000 0.000 0.289 234 G HA3 0.905 4.864 3.960 -0.000 0.000 0.289 234 G C -0.937 174.031 174.900 0.114 0.000 1.341 234 G CA -0.839 44.322 45.100 0.103 0.000 0.932 234 G HN 0.851 nan 8.290 nan 0.000 0.481 235 G N -2.190 106.685 108.800 0.125 0.000 2.495 235 G HA2 0.679 4.638 3.960 -0.000 0.000 0.294 235 G HA3 0.679 4.638 3.960 -0.000 0.000 0.294 235 G C -0.962 174.023 174.900 0.142 0.000 1.397 235 G CA 0.309 45.498 45.100 0.148 0.000 0.790 235 G HN 2.058 nan 8.290 nan 0.000 0.486 236 C N -1.501 117.911 119.300 0.188 0.000 3.312 236 C HA 0.845 5.305 4.460 -0.000 0.000 0.332 236 C C -1.645 173.482 174.990 0.228 0.000 1.340 236 C CA -1.021 58.094 59.018 0.161 0.000 1.265 236 C CB 0.822 28.627 27.740 0.108 0.000 1.563 236 C HN 1.253 nan 8.230 nan 0.000 0.471 237 L N 2.067 123.381 121.223 0.151 0.000 2.349 237 L HA 0.827 5.167 4.340 -0.000 0.000 0.278 237 L C -0.764 176.166 176.870 0.101 0.000 0.996 237 L CA -0.646 54.275 54.840 0.136 0.000 0.825 237 L CB 1.088 43.191 42.059 0.074 0.000 1.243 237 L HN 0.788 nan 8.230 nan 0.000 0.412 238 I N 4.238 124.900 120.570 0.154 0.000 2.474 238 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 238 I C -0.193 175.919 176.117 -0.009 0.000 1.005 238 I CA -0.826 60.507 61.300 0.053 0.000 1.113 238 I CB 1.790 39.868 38.000 0.131 0.000 1.289 238 I HN 0.575 nan 8.210 nan 0.000 0.436 239 N N 5.177 123.810 118.700 -0.111 0.000 2.420 239 N HA 0.063 4.803 4.740 -0.000 0.000 0.262 239 N C 0.576 176.026 175.510 -0.100 0.000 1.144 239 N CA 0.158 53.148 53.050 -0.099 0.000 0.952 239 N CB 0.678 39.088 38.487 -0.129 0.000 1.081 239 N HN 0.497 nan 8.380 nan 0.000 0.480 240 N N 3.576 122.282 118.700 0.011 0.000 2.289 240 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 240 N C 0.983 176.569 175.510 0.126 0.000 1.016 240 N CA 0.930 54.049 53.050 0.114 0.000 0.872 240 N CB 0.190 38.756 38.487 0.131 0.000 0.973 240 N HN 0.598 nan 8.380 nan 0.000 0.433 241 K N 0.342 120.771 120.400 0.048 0.000 2.097 241 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 241 K C 0.442 177.083 176.600 0.067 0.000 1.049 241 K CA 1.611 57.931 56.287 0.056 0.000 0.933 241 K CB 0.112 32.622 32.500 0.016 0.000 0.717 241 K HN 0.345 nan 8.250 nan 0.000 0.442 242 D N -3.104 117.278 120.400 -0.030 0.000 2.497 242 D HA 0.088 4.728 4.640 -0.000 0.000 0.256 242 D C 0.719 176.783 176.300 -0.392 0.000 1.273 242 D CA 0.402 54.368 54.000 -0.056 0.000 0.812 242 D CB 0.317 41.078 40.800 -0.064 0.000 1.190 242 D HN 0.129 nan 8.370 nan 0.000 0.524 243 G N 0.358 108.649 108.800 -0.849 0.000 2.148 243 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 243 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 243 G C 0.225 174.558 174.900 -0.944 0.000 0.981 243 G CA 0.315 44.277 45.100 -1.896 0.000 0.670 243 G HN 0.417 nan 8.290 nan 0.000 0.528 244 S N -0.615 114.782 115.700 -0.505 0.000 2.549 244 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 244 S C 0.678 175.138 174.600 -0.234 0.000 1.321 244 S CA -0.302 57.717 58.200 -0.301 0.000 1.054 244 S CB 1.990 65.071 63.200 -0.198 0.000 0.899 244 S HN 0.594 nan 8.310 nan 0.000 0.497 245 V N 5.553 125.364 119.914 -0.171 0.000 2.372 245 V HA 0.123 4.243 4.120 -0.000 0.000 0.261 245 V C 1.094 177.139 176.094 -0.082 0.000 1.055 245 V CA -0.025 62.212 62.300 -0.106 0.000 0.930 245 V CB 0.302 32.077 31.823 -0.079 0.000 1.031 245 V HN 0.833 nan 8.190 nan 0.000 0.479 246 L N 4.115 125.294 121.223 -0.075 0.000 2.291 246 L HA 0.319 4.659 4.340 -0.000 0.000 0.214 246 L C 1.135 177.973 176.870 -0.054 0.000 1.120 246 L CA 1.073 55.864 54.840 -0.082 0.000 0.799 246 L CB -0.149 41.843 42.059 -0.111 0.000 0.925 246 L HN 0.811 nan 8.230 nan 0.000 0.446 247 G N -0.068 108.717 108.800 -0.024 0.000 2.387 247 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 247 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 247 G C -1.698 173.216 174.900 0.023 0.000 1.509 247 G CA -0.865 44.232 45.100 -0.005 0.000 0.806 247 G HN 0.100 nan 8.290 nan 0.000 0.546 248 R N -0.601 119.917 120.500 0.030 0.000 2.710 248 R HA 0.893 5.233 4.340 -0.000 0.000 0.270 248 R C -0.260 176.074 176.300 0.057 0.000 1.021 248 R CA -0.600 55.532 56.100 0.053 0.000 0.889 248 R CB 1.831 32.160 30.300 0.048 0.000 1.243 248 R HN 1.981 nan 8.270 nan 0.000 0.464 249 G N 0.711 109.561 108.800 0.083 0.000 2.441 249 G HA2 0.462 4.422 3.960 -0.000 0.000 0.294 249 G HA3 0.462 4.422 3.960 -0.000 0.000 0.294 249 G C -1.776 173.199 174.900 0.126 0.000 1.393 249 G CA -0.700 44.438 45.100 0.063 0.000 0.796 249 G HN 0.944 nan 8.290 nan 0.000 0.494 250 H N -0.824 118.263 119.070 0.027 0.000 2.977 250 H HA 0.534 5.090 4.556 -0.000 0.000 0.350 250 H C -0.644 174.704 175.328 0.034 0.000 1.238 250 H CA -0.948 55.113 56.048 0.022 0.000 1.124 250 H CB 1.181 30.944 29.762 0.003 0.000 1.866 250 H HN 0.536 nan 8.280 nan 0.000 0.550 251 N N 0.719 119.488 118.700 0.115 0.000 2.356 251 N HA -0.073 4.667 4.740 -0.000 0.000 0.252 251 N C 0.162 175.711 175.510 0.065 0.000 1.241 251 N CA 0.262 53.358 53.050 0.077 0.000 0.861 251 N CB 0.392 38.925 38.487 0.076 0.000 1.075 251 N HN 0.514 nan 8.380 nan 0.000 0.461 252 M N 3.326 122.942 119.600 0.027 0.000 2.502 252 M HA 0.078 4.558 4.480 -0.000 0.000 0.351 252 M C 1.497 177.814 176.300 0.029 0.000 1.118 252 M CA -0.203 55.108 55.300 0.019 0.000 0.952 252 M CB -0.482 32.087 32.600 -0.050 0.000 1.424 252 M HN 0.624 nan 8.290 nan 0.000 0.529 253 R N 0.642 121.152 120.500 0.017 0.000 2.094 253 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 253 R C 1.359 177.521 176.300 -0.229 0.000 1.137 253 R CA 2.181 58.196 56.100 -0.141 0.000 0.943 253 R CB -0.098 30.049 30.300 -0.255 0.000 0.850 253 R HN 0.181 nan 8.270 nan 0.000 0.433 254 F N 0.442 120.438 119.950 0.075 0.000 2.293 254 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 254 F C 2.534 178.365 175.800 0.053 0.000 1.089 254 F CA 0.778 58.821 58.000 0.071 0.000 1.377 254 F CB -0.231 38.823 39.000 0.089 0.000 1.051 254 F HN 0.058 nan 8.300 nan 0.000 0.511 255 Q N 0.463 120.388 119.800 0.209 0.000 2.119 255 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 255 Q C 1.272 177.315 176.000 0.072 0.000 0.972 255 Q CA 1.445 57.326 55.803 0.131 0.000 0.847 255 Q CB -0.127 28.681 28.738 0.116 0.000 0.903 255 Q HN 0.303 nan 8.270 nan 0.000 0.433 256 K N -1.447 118.977 120.400 0.040 0.000 2.447 256 K HA 0.289 4.609 4.320 -0.000 0.000 0.205 256 K C 0.109 176.705 176.600 -0.006 0.000 1.059 256 K CA 0.347 56.642 56.287 0.013 0.000 1.065 256 K CB 1.308 33.807 32.500 -0.002 0.000 0.885 256 K HN 0.212 nan 8.250 nan 0.000 0.545 257 G N 2.452 111.241 108.800 -0.019 0.000 2.323 257 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.292 257 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.292 257 G C -0.169 174.692 174.900 -0.065 0.000 1.040 257 G CA 0.731 45.800 45.100 -0.052 0.000 0.942 257 G HN 0.295 nan 8.290 nan 0.000 0.506 258 S N -0.670 114.987 115.700 -0.072 0.000 2.480 258 S HA 0.724 5.194 4.470 -0.000 0.000 0.286 258 S C 1.276 175.831 174.600 -0.074 0.000 1.180 258 S CA 0.576 58.739 58.200 -0.060 0.000 1.075 258 S CB 1.368 64.545 63.200 -0.039 0.000 0.996 258 S HN 1.486 nan 8.310 nan 0.000 0.487 259 A N 3.399 126.177 122.820 -0.070 0.000 2.195 259 A HA 0.165 4.485 4.320 -0.000 0.000 0.210 259 A C 1.806 179.327 177.584 -0.105 0.000 1.165 259 A CA 0.974 52.965 52.037 -0.078 0.000 0.806 259 A CB -0.414 18.543 19.000 -0.072 0.000 0.847 259 A HN 0.942 nan 8.150 nan 0.000 0.482 260 T N -3.540 110.954 114.554 -0.099 0.000 2.955 260 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 260 T C 0.699 175.331 174.700 -0.113 0.000 1.002 260 T CA -0.122 61.890 62.100 -0.146 0.000 0.970 260 T CB -0.419 68.388 68.868 -0.103 0.000 1.091 260 T HN 0.127 nan 8.240 nan 0.000 0.495 261 L N 2.950 124.152 121.223 -0.034 0.000 2.544 261 L HA 0.258 4.597 4.340 -0.000 0.000 0.240 261 L C 0.607 177.543 176.870 0.110 0.000 1.421 261 L CA -0.247 54.602 54.840 0.014 0.000 1.206 261 L CB -0.945 41.111 42.059 -0.006 0.000 1.463 261 L HN 0.407 nan 8.230 nan 0.000 0.437 262 H N -0.325 118.738 119.070 -0.012 0.000 2.730 262 H HA 0.011 4.566 4.556 -0.000 0.000 0.376 262 H C 1.313 176.649 175.328 0.013 0.000 1.299 262 H CA -0.102 55.947 56.048 0.003 0.000 1.447 262 H CB 1.194 30.959 29.762 0.004 0.000 1.493 262 H HN 0.480 nan 8.280 nan 0.000 0.619 263 G N 1.003 109.880 108.800 0.129 0.000 2.476 263 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 263 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 263 G C 1.288 176.247 174.900 0.098 0.000 1.164 263 G CA 1.237 46.393 45.100 0.093 0.000 0.768 263 G HN 0.606 nan 8.290 nan 0.000 0.560 264 E N 0.205 120.476 120.200 0.117 0.000 2.072 264 E HA -0.050 4.299 4.350 -0.000 0.000 0.191 264 E C 2.573 179.228 176.600 0.091 0.000 0.985 264 E CA 0.613 57.076 56.400 0.105 0.000 0.801 264 E CB -0.139 29.627 29.700 0.110 0.000 0.750 264 E HN 0.351 nan 8.360 nan 0.000 0.452 265 I N 0.529 121.155 120.570 0.092 0.000 2.226 265 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 265 I C 2.378 178.524 176.117 0.049 0.000 1.100 265 I CA 1.236 62.574 61.300 0.063 0.000 1.374 265 I CB -1.374 36.645 38.000 0.031 0.000 1.057 265 I HN 0.106 nan 8.210 nan 0.000 0.413 266 S N 0.259 115.982 115.700 0.038 0.000 2.382 266 S HA -0.177 4.292 4.470 -0.000 0.000 0.228 266 S C 2.100 176.707 174.600 0.010 0.000 1.027 266 S CA 2.179 60.380 58.200 0.001 0.000 0.991 266 S CB -0.245 62.928 63.200 -0.045 0.000 0.823 266 S HN 0.487 nan 8.310 nan 0.000 0.469 267 T N 2.864 117.441 114.554 0.037 0.000 2.652 267 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 267 T C 1.736 176.465 174.700 0.048 0.000 1.039 267 T CA 1.617 63.747 62.100 0.049 0.000 1.153 267 T CB -0.468 68.446 68.868 0.077 0.000 0.863 267 T HN 0.338 nan 8.240 nan 0.000 0.428 268 L N 0.589 121.849 121.223 0.062 0.000 2.046 268 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 268 L C 2.786 179.689 176.870 0.054 0.000 1.077 268 L CA 1.350 56.231 54.840 0.068 0.000 0.747 268 L CB -0.509 41.602 42.059 0.087 0.000 0.896 268 L HN 0.243 nan 8.230 nan 0.000 0.432 269 E N 0.728 120.956 120.200 0.046 0.000 2.118 269 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 269 E C 1.802 178.413 176.600 0.018 0.000 0.992 269 E CA 1.332 57.753 56.400 0.034 0.000 0.804 269 E CB -0.027 29.685 29.700 0.020 0.000 0.741 269 E HN 0.344 nan 8.360 nan 0.000 0.458 270 N N -0.701 118.005 118.700 0.010 0.000 2.512 270 N HA -0.089 4.650 4.740 -0.000 0.000 0.183 270 N C 1.087 176.594 175.510 -0.006 0.000 1.073 270 N CA 0.841 53.891 53.050 0.000 0.000 0.911 270 N CB -0.355 38.132 38.487 -0.001 0.000 0.964 270 N HN 0.274 nan 8.380 nan 0.000 0.447 271 C N -0.119 119.178 119.300 -0.006 0.000 2.514 271 C HA 0.337 4.797 4.460 -0.000 0.000 0.271 271 C C 1.521 176.485 174.990 -0.042 0.000 1.399 271 C CA 0.293 59.290 59.018 -0.036 0.000 1.765 271 C CB -1.434 26.273 27.740 -0.055 0.000 1.893 271 C HN 0.595 nan 8.230 nan 0.000 0.531 272 G N 0.470 109.262 108.800 -0.014 0.000 2.782 272 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.228 272 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.228 272 G C -0.556 174.344 174.900 0.000 0.000 1.372 272 G CA -0.837 44.260 45.100 -0.007 0.000 0.862 272 G HN 0.527 nan 8.290 nan 0.000 0.547 273 R N -0.758 119.750 120.500 0.013 0.000 2.489 273 R HA 0.503 4.843 4.340 -0.000 0.000 0.287 273 R C 0.312 176.605 176.300 -0.011 0.000 1.053 273 R CA 0.215 56.336 56.100 0.035 0.000 1.036 273 R CB 0.185 30.509 30.300 0.041 0.000 0.966 273 R HN 0.450 nan 8.270 nan 0.000 0.432 274 L N 1.548 122.767 121.223 -0.008 0.000 2.393 274 L HA 0.335 4.675 4.340 -0.000 0.000 0.260 274 L C -0.100 176.760 176.870 -0.016 0.000 1.002 274 L CA -1.217 53.551 54.840 -0.120 0.000 0.818 274 L CB 2.125 43.912 42.059 -0.454 0.000 1.369 274 L HN 0.435 nan 8.230 nan 0.000 0.412 275 E N 0.918 121.089 120.200 -0.047 0.000 2.392 275 E HA 0.022 4.372 4.350 -0.000 0.000 0.264 275 E C 0.882 177.533 176.600 0.085 0.000 1.024 275 E CA 0.513 56.927 56.400 0.024 0.000 0.903 275 E CB 1.365 31.062 29.700 -0.004 0.000 0.963 275 E HN 0.808 nan 8.360 nan 0.000 0.432 276 G N 4.181 113.092 108.800 0.185 0.000 2.505 276 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 276 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 276 G C 1.294 176.345 174.900 0.251 0.000 1.145 276 G CA 1.430 46.711 45.100 0.303 0.000 0.761 276 G HN 0.582 nan 8.290 nan 0.000 0.571 277 K N 0.297 120.770 120.400 0.122 0.000 2.209 277 K HA 0.026 4.345 4.320 -0.000 0.000 0.204 277 K C 2.174 178.800 176.600 0.044 0.000 1.048 277 K CA 1.247 57.583 56.287 0.081 0.000 0.940 277 K CB -0.485 32.041 32.500 0.043 0.000 0.729 277 K HN 0.226 nan 8.250 nan 0.000 0.451 278 V N 1.226 121.119 119.914 -0.034 0.000 2.332 278 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 278 V C 1.951 177.968 176.094 -0.128 0.000 1.055 278 V CA 1.670 63.883 62.300 -0.144 0.000 1.038 278 V CB -0.841 30.799 31.823 -0.306 0.000 0.651 278 V HN 0.248 nan 8.190 nan 0.000 0.450 279 Y N 0.575 120.857 120.300 -0.030 0.000 2.274 279 Y HA -0.123 4.427 4.550 -0.001 0.000 0.290 279 Y C 2.386 178.298 175.900 0.019 0.000 1.145 279 Y CA 0.885 58.970 58.100 -0.024 0.000 1.203 279 Y CB -0.414 38.035 38.460 -0.019 0.000 0.984 279 Y HN 0.144 nan 8.280 nan 0.000 0.533 280 K N 0.042 120.554 120.400 0.187 0.000 2.442 280 K HA -0.168 4.152 4.320 -0.000 0.000 0.198 280 K C 0.074 176.718 176.600 0.074 0.000 1.044 280 K CA 1.236 57.594 56.287 0.119 0.000 0.948 280 K CB -0.266 32.289 32.500 0.091 0.000 0.762 280 K HN 0.362 nan 8.250 nan 0.000 0.472 281 D N 0.773 121.208 120.400 0.058 0.000 2.945 281 D HA 0.029 4.668 4.640 -0.000 0.000 0.366 281 D C -0.773 175.550 176.300 0.038 0.000 1.352 281 D CA -0.204 53.821 54.000 0.042 0.000 0.810 281 D CB 0.474 41.291 40.800 0.027 0.000 1.170 281 D HN 0.087 nan 8.370 nan 0.000 0.461 282 T N -3.507 111.079 114.554 0.053 0.000 2.888 282 T HA 0.737 5.086 4.350 -0.000 0.000 0.288 282 T C -0.200 174.524 174.700 0.040 0.000 1.063 282 T CA -0.645 61.482 62.100 0.046 0.000 1.010 282 T CB 2.036 70.931 68.868 0.045 0.000 1.214 282 T HN -0.155 nan 8.240 nan 0.000 0.533 283 T N 1.806 116.368 114.554 0.013 0.000 2.879 283 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 283 T C -1.032 173.544 174.700 -0.208 0.000 0.993 283 T CA -0.694 61.327 62.100 -0.130 0.000 0.975 283 T CB 1.131 69.862 68.868 -0.229 0.000 0.981 283 T HN 0.674 nan 8.240 nan 0.000 0.439 284 L N 4.444 125.542 121.223 -0.209 0.000 2.264 284 L HA 0.532 4.871 4.340 -0.000 0.000 0.289 284 L C -1.260 175.459 176.870 -0.251 0.000 1.044 284 L CA -0.717 54.059 54.840 -0.108 0.000 0.807 284 L CB 0.479 42.534 42.059 -0.008 0.000 1.192 284 L HN 0.697 nan 8.230 nan 0.000 0.425 285 Y N 2.877 123.221 120.300 0.074 0.000 2.330 285 Y HA 0.429 4.978 4.550 -0.000 0.000 0.336 285 Y C 0.526 176.471 175.900 0.075 0.000 1.036 285 Y CA -0.300 57.846 58.100 0.075 0.000 1.125 285 Y CB 2.009 40.514 38.460 0.076 0.000 1.194 285 Y HN 0.443 nan 8.280 nan 0.000 0.469 286 T N 0.204 114.875 114.554 0.195 0.000 2.933 286 T HA 0.217 4.566 4.350 -0.000 0.000 0.305 286 T C 0.758 175.543 174.700 0.141 0.000 1.092 286 T CA -0.227 61.963 62.100 0.149 0.000 1.008 286 T CB 0.995 69.933 68.868 0.116 0.000 1.102 286 T HN 0.770 nan 8.240 nan 0.000 0.469 287 T N 2.382 117.008 114.554 0.121 0.000 3.035 287 T HA 0.208 4.557 4.350 -0.000 0.000 0.268 287 T C 0.494 175.244 174.700 0.083 0.000 1.109 287 T CA 0.368 62.531 62.100 0.105 0.000 1.119 287 T CB -0.107 68.820 68.868 0.097 0.000 0.900 287 T HN 0.328 nan 8.240 nan 0.000 0.503 288 L N 0.726 122.004 121.223 0.092 0.000 2.422 288 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 288 L C -0.207 176.771 176.870 0.180 0.000 0.984 288 L CA -0.798 54.115 54.840 0.122 0.000 0.819 288 L CB 2.256 44.368 42.059 0.089 0.000 1.330 288 L HN 0.043 nan 8.230 nan 0.000 0.410 289 S N 5.634 121.465 115.700 0.219 0.000 2.575 289 S HA 0.194 4.664 4.470 -0.000 0.000 0.295 289 S C -2.241 172.559 174.600 0.332 0.000 1.267 289 S CA -0.712 57.617 58.200 0.214 0.000 1.074 289 S CB 0.012 63.301 63.200 0.148 0.000 0.829 289 S HN 0.486 nan 8.310 nan 0.000 0.497 290 P HA 0.088 nan 4.420 nan 0.000 0.266 290 P C 0.619 178.127 177.300 0.346 0.000 1.195 290 P CA -0.459 62.796 63.100 0.258 0.000 0.768 290 P CB -0.101 31.691 31.700 0.153 0.000 0.838 291 C N 2.338 121.872 119.300 0.390 0.000 2.711 291 C HA 0.229 4.688 4.460 -0.000 0.000 0.306 291 C C 1.883 176.997 174.990 0.207 0.000 1.479 291 C CA -0.317 58.938 59.018 0.396 0.000 2.271 291 C CB -0.663 27.284 27.740 0.345 0.000 2.155 291 C HN 0.551 nan 8.230 nan 0.000 0.674 292 D N -0.364 120.120 120.400 0.140 0.000 2.178 292 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 292 D C 1.906 178.235 176.300 0.048 0.000 0.980 292 D CA 1.850 55.889 54.000 0.064 0.000 0.842 292 D CB -0.265 40.539 40.800 0.007 0.000 0.948 292 D HN 0.755 nan 8.370 nan 0.000 0.472 293 M N 0.168 119.793 119.600 0.040 0.000 2.123 293 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 293 M C 2.162 178.471 176.300 0.016 0.000 1.069 293 M CA 1.362 56.658 55.300 -0.006 0.000 1.133 293 M CB -0.000 32.550 32.600 -0.083 0.000 1.356 293 M HN -0.000 nan 8.290 nan 0.000 0.415 294 C N 0.367 119.708 119.300 0.069 0.000 2.435 294 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 294 C C 2.623 177.644 174.990 0.052 0.000 1.321 294 C CA 1.390 60.455 59.018 0.079 0.000 1.752 294 C CB -1.292 26.533 27.740 0.143 0.000 1.959 294 C HN 0.623 nan 8.230 nan 0.000 0.500 295 T N 0.646 115.238 114.554 0.064 0.000 2.708 295 T HA -0.066 4.283 4.350 -0.000 0.000 0.266 295 T C 2.033 176.733 174.700 0.001 0.000 1.037 295 T CA 1.863 63.986 62.100 0.037 0.000 1.146 295 T CB -0.591 68.338 68.868 0.102 0.000 0.865 295 T HN 0.676 nan 8.240 nan 0.000 0.435 296 G N 0.957 109.775 108.800 0.030 0.000 2.442 296 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.219 296 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.219 296 G C 1.788 176.661 174.900 -0.046 0.000 1.141 296 G CA 0.972 46.078 45.100 0.010 0.000 0.763 296 G HN 0.580 nan 8.290 nan 0.000 0.554 297 A N 0.785 123.583 122.820 -0.036 0.000 1.873 297 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 297 A C 2.392 179.963 177.584 -0.021 0.000 1.186 297 A CA 1.239 53.256 52.037 -0.034 0.000 0.616 297 A CB -0.346 18.670 19.000 0.027 0.000 0.823 297 A HN 0.366 nan 8.150 nan 0.000 0.442 298 I N -0.242 120.302 120.570 -0.043 0.000 2.208 298 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 298 I C 2.312 178.333 176.117 -0.159 0.000 1.097 298 I CA 1.375 62.625 61.300 -0.083 0.000 1.363 298 I CB -0.331 37.571 38.000 -0.164 0.000 1.051 298 I HN 0.320 nan 8.210 nan 0.000 0.413 299 I N -0.231 120.189 120.570 -0.249 0.000 2.179 299 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 299 I C 2.662 178.765 176.117 -0.024 0.000 1.088 299 I CA 1.197 62.395 61.300 -0.168 0.000 1.357 299 I CB -0.394 37.528 38.000 -0.129 0.000 1.051 299 I HN 0.327 nan 8.210 nan 0.000 0.409 300 M N 0.412 119.951 119.600 -0.101 0.000 2.065 300 M HA -0.272 4.208 4.480 -0.000 0.000 0.259 300 M C 2.225 178.390 176.300 -0.226 0.000 1.069 300 M CA 2.261 57.447 55.300 -0.190 0.000 1.110 300 M CB -0.660 31.749 32.600 -0.319 0.000 1.328 300 M HN 0.173 nan 8.290 nan 0.000 0.405 301 Y N 0.376 120.576 120.300 -0.168 0.000 2.583 301 Y HA 0.185 4.735 4.550 -0.000 0.000 0.293 301 Y C 1.613 177.458 175.900 -0.091 0.000 1.157 301 Y CA 0.735 58.664 58.100 -0.285 0.000 1.315 301 Y CB -0.717 37.342 38.460 -0.668 0.000 1.021 301 Y HN 0.577 nan 8.280 nan 0.000 0.536 302 G N 0.927 109.821 108.800 0.158 0.000 2.198 302 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.257 302 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.257 302 G C 0.077 175.116 174.900 0.232 0.000 1.042 302 G CA 0.066 45.292 45.100 0.210 0.000 0.791 302 G HN 0.336 nan 8.290 nan 0.000 0.502 303 I N 1.654 122.374 120.570 0.251 0.000 2.578 303 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 303 I C 0.194 176.465 176.117 0.256 0.000 1.126 303 I CA -1.536 59.888 61.300 0.207 0.000 1.380 303 I CB 0.977 39.069 38.000 0.152 0.000 1.408 303 I HN 0.029 nan 8.210 nan 0.000 0.532 304 P HA -0.126 nan 4.420 nan 0.000 0.220 304 P C 0.181 177.535 177.300 0.089 0.000 1.148 304 P CA 1.341 64.481 63.100 0.066 0.000 0.803 304 P CB 0.348 32.058 31.700 0.016 0.000 0.782 305 R N -1.364 119.178 120.500 0.070 0.000 2.686 305 R HA 0.560 4.899 4.340 -0.000 0.000 0.283 305 R C -1.209 175.069 176.300 -0.036 0.000 0.978 305 R CA -0.627 55.484 56.100 0.018 0.000 0.897 305 R CB 2.048 32.336 30.300 -0.021 0.000 1.192 305 R HN 0.006 nan 8.270 nan 0.000 0.457 306 C N 3.245 122.520 119.300 -0.042 0.000 2.381 306 C HA 0.537 4.997 4.460 -0.000 0.000 0.328 306 C C -0.719 174.222 174.990 -0.081 0.000 1.190 306 C CA -0.381 58.590 59.018 -0.079 0.000 1.369 306 C CB 0.731 28.457 27.740 -0.022 0.000 2.029 306 C HN 0.605 nan 8.230 nan 0.000 0.448 307 V N 7.184 127.002 119.914 -0.160 0.000 2.370 307 V HA 0.458 4.578 4.120 -0.000 0.000 0.279 307 V C 0.037 176.162 176.094 0.052 0.000 1.029 307 V CA -0.292 61.981 62.300 -0.044 0.000 0.870 307 V CB 1.482 33.288 31.823 -0.027 0.000 0.984 307 V HN 0.717 nan 8.190 nan 0.000 0.451 308 V N 4.380 124.336 119.914 0.070 0.000 2.435 308 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 308 V C 1.382 177.531 176.094 0.090 0.000 1.030 308 V CA 0.360 62.712 62.300 0.086 0.000 0.881 308 V CB 1.356 33.224 31.823 0.074 0.000 0.983 308 V HN 0.915 nan 8.190 nan 0.000 0.445 309 G N 4.108 112.966 108.800 0.097 0.000 2.421 309 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 309 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 309 G C 0.322 175.251 174.900 0.048 0.000 1.171 309 G CA 1.295 46.438 45.100 0.072 0.000 0.775 309 G HN 0.877 nan 8.290 nan 0.000 0.543 310 E N -1.852 118.382 120.200 0.057 0.000 2.409 310 E HA 0.396 4.746 4.350 -0.000 0.000 0.280 310 E C -1.006 175.636 176.600 0.069 0.000 1.079 310 E CA -0.869 55.559 56.400 0.047 0.000 0.840 310 E CB 0.547 30.263 29.700 0.028 0.000 1.309 310 E HN 0.092 nan 8.360 nan 0.000 0.447 311 N N 0.475 119.209 118.700 0.056 0.000 2.307 311 N HA 0.135 4.875 4.740 -0.000 0.000 0.248 311 N C -0.228 175.309 175.510 0.045 0.000 1.322 311 N CA -0.173 52.913 53.050 0.062 0.000 0.861 311 N CB 0.522 39.029 38.487 0.034 0.000 1.303 311 N HN 0.247 nan 8.380 nan 0.000 0.498 312 V N 0.553 120.494 119.914 0.045 0.000 2.599 312 V HA 0.021 4.141 4.120 -0.000 0.000 0.245 312 V C 1.426 177.554 176.094 0.056 0.000 1.046 312 V CA 1.408 63.730 62.300 0.036 0.000 1.065 312 V CB -0.600 31.235 31.823 0.021 0.000 0.703 312 V HN 0.336 nan 8.190 nan 0.000 0.464 313 N N -1.155 117.587 118.700 0.069 0.000 2.416 313 N HA 0.133 4.873 4.740 -0.000 0.000 0.177 313 N C -0.153 175.503 175.510 0.244 0.000 1.036 313 N CA 0.466 53.564 53.050 0.079 0.000 0.901 313 N CB 0.444 38.914 38.487 -0.029 0.000 0.976 313 N HN 0.483 nan 8.380 nan 0.000 0.444 314 F N 0.151 120.149 119.950 0.080 0.000 2.672 314 F HA 0.387 4.914 4.527 -0.001 0.000 0.311 314 F C -1.902 173.967 175.800 0.116 0.000 1.113 314 F CA -0.979 57.124 58.000 0.172 0.000 0.996 314 F CB 1.343 40.553 39.000 0.351 0.000 1.286 314 F HN -0.406 nan 8.300 nan 0.000 0.441 315 K N 4.126 124.029 120.400 -0.829 0.000 2.575 315 K HA 0.525 4.844 4.320 -0.000 0.000 0.255 315 K C -1.581 174.556 176.600 -0.771 0.000 0.953 315 K CA -0.398 55.531 56.287 -0.598 0.000 0.840 315 K CB 1.777 34.141 32.500 -0.226 0.000 1.303 315 K HN 0.820 nan 8.250 nan 0.000 0.438 316 S N 2.291 117.643 115.700 -0.581 0.000 2.768 316 S HA 0.389 4.859 4.470 -0.000 0.000 0.300 316 S C 0.705 175.222 174.600 -0.138 0.000 1.122 316 S CA -0.755 57.246 58.200 -0.332 0.000 0.995 316 S CB 1.435 64.561 63.200 -0.124 0.000 1.195 316 S HN 0.660 nan 8.310 nan 0.000 0.547 317 K N -0.042 120.310 120.400 -0.080 0.000 2.442 317 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 317 K C 1.972 178.588 176.600 0.027 0.000 1.042 317 K CA 0.805 57.069 56.287 -0.037 0.000 0.958 317 K CB -0.741 31.724 32.500 -0.060 0.000 0.766 317 K HN 0.766 nan 8.250 nan 0.000 0.474 318 G N 1.441 110.264 108.800 0.039 0.000 2.422 318 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 318 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 318 G C 1.289 176.256 174.900 0.111 0.000 1.146 318 G CA 0.562 45.731 45.100 0.115 0.000 0.769 318 G HN 0.360 nan 8.290 nan 0.000 0.547 319 E N 0.026 120.261 120.200 0.060 0.000 2.058 319 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 319 E C 2.395 179.029 176.600 0.056 0.000 0.997 319 E CA 1.443 57.872 56.400 0.048 0.000 0.801 319 E CB -0.040 29.674 29.700 0.022 0.000 0.746 319 E HN 0.296 nan 8.360 nan 0.000 0.450 320 K N -0.307 120.130 120.400 0.063 0.000 2.062 320 K HA -0.166 4.153 4.320 -0.000 0.000 0.205 320 K C 1.970 178.639 176.600 0.115 0.000 1.051 320 K CA 1.164 57.493 56.287 0.071 0.000 0.941 320 K CB -0.593 31.943 32.500 0.060 0.000 0.719 320 K HN 0.171 nan 8.250 nan 0.000 0.440 321 Y N 0.962 121.263 120.300 0.002 0.000 2.207 321 Y HA -0.161 4.388 4.550 -0.001 0.000 0.287 321 Y C 1.510 177.425 175.900 0.025 0.000 1.156 321 Y CA 1.442 59.547 58.100 0.008 0.000 1.182 321 Y CB -0.215 38.243 38.460 -0.004 0.000 0.979 321 Y HN 0.016 nan 8.280 nan 0.000 0.521 322 L N -0.359 120.858 121.223 -0.010 0.000 2.012 322 L HA -0.315 4.024 4.340 -0.000 0.000 0.210 322 L C 2.471 179.347 176.870 0.009 0.000 1.073 322 L CA 1.954 56.752 54.840 -0.069 0.000 0.748 322 L CB -0.575 41.468 42.059 -0.026 0.000 0.891 322 L HN 0.279 nan 8.230 nan 0.000 0.431 323 Q N -1.122 118.687 119.800 0.016 0.000 2.119 323 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 323 Q C 2.119 178.110 176.000 -0.016 0.000 0.972 323 Q CA 1.802 57.615 55.803 0.016 0.000 0.847 323 Q CB -0.212 28.538 28.738 0.021 0.000 0.903 323 Q HN 0.459 nan 8.270 nan 0.000 0.433 324 T N 0.733 115.265 114.554 -0.037 0.000 2.788 324 T HA -0.074 4.275 4.350 -0.000 0.000 0.268 324 T C 1.508 176.141 174.700 -0.112 0.000 1.044 324 T CA 0.874 62.945 62.100 -0.048 0.000 1.139 324 T CB 0.016 68.887 68.868 0.006 0.000 0.867 324 T HN 0.111 nan 8.240 nan 0.000 0.454 325 R N 0.388 120.770 120.500 -0.198 0.000 2.313 325 R HA 0.234 4.573 4.340 -0.000 0.000 0.199 325 R C 1.764 178.021 176.300 -0.072 0.000 0.958 325 R CA 0.569 56.572 56.100 -0.161 0.000 1.047 325 R CB -0.379 29.774 30.300 -0.244 0.000 0.955 325 R HN 0.564 nan 8.270 nan 0.000 0.481 326 G N 0.578 109.337 108.800 -0.067 0.000 2.176 326 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 326 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 326 G C 0.068 174.864 174.900 -0.174 0.000 0.986 326 G CA -0.197 44.829 45.100 -0.123 0.000 0.643 326 G HN 0.430 nan 8.290 nan 0.000 0.522 327 H N 0.826 119.856 119.070 -0.067 0.000 2.629 327 H HA 0.370 4.925 4.556 -0.001 0.000 0.357 327 H C 0.269 175.578 175.328 -0.031 0.000 1.121 327 H CA 0.258 56.279 56.048 -0.045 0.000 1.406 327 H CB 1.269 31.002 29.762 -0.048 0.000 1.456 327 H HN 0.469 nan 8.280 nan 0.000 0.579 328 E N 2.290 122.533 120.200 0.072 0.000 2.229 328 E HA 0.280 4.630 4.350 -0.000 0.000 0.283 328 E C -1.202 175.425 176.600 0.045 0.000 1.030 328 E CA -0.607 55.817 56.400 0.039 0.000 0.836 328 E CB 0.683 30.393 29.700 0.018 0.000 1.068 328 E HN 0.215 nan 8.360 nan 0.000 0.401 329 V N 5.260 125.195 119.914 0.035 0.000 2.448 329 V HA 0.310 4.429 4.120 -0.000 0.000 0.295 329 V C -0.474 175.635 176.094 0.024 0.000 1.025 329 V CA -0.828 61.489 62.300 0.029 0.000 0.859 329 V CB 1.715 33.558 31.823 0.033 0.000 0.988 329 V HN 0.495 nan 8.190 nan 0.000 0.431 330 V N 5.588 125.516 119.914 0.023 0.000 2.407 330 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 330 V C -0.242 175.876 176.094 0.039 0.000 1.018 330 V CA -0.610 61.709 62.300 0.030 0.000 0.842 330 V CB 1.928 33.773 31.823 0.036 0.000 0.996 330 V HN 0.608 nan 8.190 nan 0.000 0.426 331 V N 6.107 126.043 119.914 0.036 0.000 2.333 331 V HA 0.178 4.298 4.120 -0.000 0.000 0.274 331 V C 0.959 177.075 176.094 0.037 0.000 1.028 331 V CA -0.050 62.273 62.300 0.040 0.000 0.851 331 V CB 1.509 33.352 31.823 0.032 0.000 1.000 331 V HN 0.808 nan 8.190 nan 0.000 0.456 332 V N 0.615 120.555 119.914 0.044 0.000 3.406 332 V HA 0.165 4.285 4.120 -0.000 0.000 0.263 332 V C 0.945 177.049 176.094 0.017 0.000 1.172 332 V CA 0.733 63.054 62.300 0.034 0.000 1.140 332 V CB -0.762 31.088 31.823 0.046 0.000 0.784 332 V HN 0.944 nan 8.190 nan 0.000 0.467 333 D N 1.428 121.838 120.400 0.017 0.000 2.705 333 D HA -0.207 4.433 4.640 -0.000 0.000 0.240 333 D C -0.081 176.211 176.300 -0.014 0.000 1.137 333 D CA 1.030 55.033 54.000 0.004 0.000 0.677 333 D CB -1.675 39.126 40.800 0.002 0.000 1.049 333 D HN 0.785 nan 8.370 nan 0.000 0.427 334 D N 0.703 121.091 120.400 -0.019 0.000 2.382 334 D HA -0.036 4.603 4.640 -0.000 0.000 0.259 334 D C 1.233 177.485 176.300 -0.080 0.000 1.224 334 D CA -0.023 53.941 54.000 -0.059 0.000 0.894 334 D CB 0.787 41.547 40.800 -0.067 0.000 1.127 334 D HN 0.241 nan 8.370 nan 0.000 0.487 335 E N 3.920 124.065 120.200 -0.093 0.000 2.204 335 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 335 E C 1.867 178.394 176.600 -0.123 0.000 0.989 335 E CA 0.677 57.026 56.400 -0.086 0.000 0.824 335 E CB 0.107 29.764 29.700 -0.072 0.000 0.756 335 E HN 0.581 nan 8.360 nan 0.000 0.477 336 R N 0.099 120.462 120.500 -0.228 0.000 2.073 336 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 336 R C 2.609 178.802 176.300 -0.177 0.000 1.134 336 R CA 1.576 57.464 56.100 -0.353 0.000 0.952 336 R CB -0.579 29.141 30.300 -0.967 0.000 0.850 336 R HN 0.170 nan 8.270 nan 0.000 0.433 337 C N 0.986 120.197 119.300 -0.148 0.000 2.453 337 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 337 C C 2.421 177.404 174.990 -0.011 0.000 1.262 337 C CA 0.579 59.606 59.018 0.016 0.000 1.718 337 C CB -0.578 27.176 27.740 0.023 0.000 2.031 337 C HN 0.460 nan 8.230 nan 0.000 0.480 338 K N 1.090 121.470 120.400 -0.034 0.000 2.032 338 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 338 K C 2.084 178.659 176.600 -0.040 0.000 1.048 338 K CA 1.377 57.644 56.287 -0.033 0.000 0.927 338 K CB -0.234 32.250 32.500 -0.027 0.000 0.712 338 K HN 0.562 nan 8.250 nan 0.000 0.441 339 K N 0.714 121.090 120.400 -0.040 0.000 2.026 339 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 339 K C 2.186 178.750 176.600 -0.059 0.000 1.048 339 K CA 1.015 57.279 56.287 -0.039 0.000 0.929 339 K CB -0.269 32.214 32.500 -0.030 0.000 0.713 339 K HN 0.017 nan 8.250 nan 0.000 0.439 340 L N 1.001 122.188 121.223 -0.060 0.000 2.017 340 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 340 L C 2.387 179.148 176.870 -0.181 0.000 1.073 340 L CA 1.650 56.397 54.840 -0.154 0.000 0.745 340 L CB -0.400 41.597 42.059 -0.103 0.000 0.894 340 L HN 0.116 nan 8.230 nan 0.000 0.432 341 M N -0.401 119.122 119.600 -0.127 0.000 2.175 341 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 341 M C 2.277 178.516 176.300 -0.101 0.000 1.063 341 M CA 1.764 56.980 55.300 -0.139 0.000 1.119 341 M CB -0.502 31.997 32.600 -0.168 0.000 1.377 341 M HN 0.272 nan 8.290 nan 0.000 0.415 342 K N -0.679 119.670 120.400 -0.085 0.000 2.063 342 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 342 K C 2.157 178.727 176.600 -0.049 0.000 1.048 342 K CA 1.935 58.184 56.287 -0.064 0.000 0.928 342 K CB -0.266 32.210 32.500 -0.041 0.000 0.713 342 K HN 0.580 nan 8.250 nan 0.000 0.442 343 Q N -0.379 119.393 119.800 -0.046 0.000 2.079 343 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 343 Q C 1.972 177.975 176.000 0.006 0.000 0.974 343 Q CA 1.632 57.420 55.803 -0.026 0.000 0.840 343 Q CB -0.222 28.491 28.738 -0.042 0.000 0.898 343 Q HN 0.406 nan 8.270 nan 0.000 0.430 344 F N 0.863 120.732 119.950 -0.135 0.000 2.102 344 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 344 F C 1.750 177.520 175.800 -0.049 0.000 1.105 344 F CA 1.459 59.423 58.000 -0.060 0.000 1.239 344 F CB -0.185 38.745 39.000 -0.116 0.000 0.991 344 F HN 0.070 nan 8.300 nan 0.000 0.474 345 I N 0.215 120.673 120.570 -0.186 0.000 2.286 345 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 345 I C 2.331 178.362 176.117 -0.144 0.000 1.115 345 I CA 1.613 62.766 61.300 -0.244 0.000 1.392 345 I CB -0.648 37.216 38.000 -0.226 0.000 1.065 345 I HN 0.235 nan 8.210 nan 0.000 0.418 346 D N 1.252 121.592 120.400 -0.100 0.000 2.078 346 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 346 D C 2.002 178.251 176.300 -0.085 0.000 0.990 346 D CA 1.710 55.676 54.000 -0.056 0.000 0.827 346 D CB -0.005 40.776 40.800 -0.032 0.000 0.975 346 D HN 0.388 nan 8.370 nan 0.000 0.451 347 E N -0.357 119.775 120.200 -0.112 0.000 2.077 347 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 347 E C 0.825 177.317 176.600 -0.180 0.000 0.989 347 E CA 0.737 57.069 56.400 -0.112 0.000 0.800 347 E CB 0.070 29.736 29.700 -0.056 0.000 0.746 347 E HN 0.214 nan 8.360 nan 0.000 0.452 348 R N 0.755 121.042 120.500 -0.355 0.000 2.835 348 R HA 0.147 4.487 4.340 -0.000 0.000 0.290 348 R C -2.066 174.101 176.300 -0.222 0.000 1.410 348 R CA -1.071 54.823 56.100 -0.343 0.000 1.590 348 R CB 0.822 30.814 30.300 -0.512 0.000 1.288 348 R HN 0.079 nan 8.270 nan 0.000 0.637 349 P HA -0.234 nan 4.420 nan 0.000 0.216 349 P C 0.770 178.158 177.300 0.147 0.000 1.153 349 P CA 1.291 64.454 63.100 0.105 0.000 0.858 349 P CB 0.423 32.119 31.700 -0.006 0.000 0.789 350 Q N -0.196 119.610 119.800 0.011 0.000 2.224 350 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 350 Q C 1.723 177.850 176.000 0.212 0.000 0.970 350 Q CA 1.260 57.084 55.803 0.036 0.000 0.865 350 Q CB -0.731 28.006 28.738 -0.000 0.000 0.922 350 Q HN 0.361 nan 8.270 nan 0.000 0.445 351 D N -0.688 119.869 120.400 0.261 0.000 2.194 351 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 351 D C 1.469 178.136 176.300 0.613 0.000 0.964 351 D CA 0.308 54.592 54.000 0.472 0.000 0.846 351 D CB -0.346 40.719 40.800 0.442 0.000 0.962 351 D HN 0.384 nan 8.370 nan 0.000 0.490 352 W N 0.532 122.043 121.300 0.351 0.000 2.355 352 W HA -0.253 4.407 4.660 -0.000 0.000 0.309 352 W C 1.392 178.089 176.519 0.297 0.000 1.206 352 W CA 0.637 58.223 57.345 0.402 0.000 1.284 352 W CB -0.306 29.353 29.460 0.332 0.000 1.145 352 W HN -0.144 nan 8.180 nan 0.000 0.502 353 F N 1.494 121.404 119.950 -0.067 0.000 2.171 353 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 353 F C 2.569 178.273 175.800 -0.160 0.000 1.090 353 F CA 2.078 59.936 58.000 -0.236 0.000 1.293 353 F CB -1.278 37.678 39.000 -0.073 0.000 1.013 353 F HN 0.047 nan 8.300 nan 0.000 0.486 354 E N 0.222 120.521 120.200 0.165 0.000 2.110 354 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 354 E C 1.721 178.327 176.600 0.010 0.000 0.988 354 E CA 1.528 57.980 56.400 0.087 0.000 0.804 354 E CB -0.229 29.543 29.700 0.120 0.000 0.745 354 E HN 0.332 nan 8.360 nan 0.000 0.458 355 D N 0.265 120.672 120.400 0.012 0.000 2.218 355 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 355 D C 1.605 177.841 176.300 -0.106 0.000 0.976 355 D CA 1.278 55.267 54.000 -0.018 0.000 0.853 355 D CB -0.035 40.774 40.800 0.015 0.000 0.939 355 D HN 0.469 nan 8.370 nan 0.000 0.481 356 I N -4.427 115.942 120.570 -0.334 0.000 3.736 356 I HA 0.468 4.637 4.170 -0.000 0.000 0.338 356 I C 0.924 176.941 176.117 -0.168 0.000 1.558 356 I CA -0.184 60.925 61.300 -0.318 0.000 1.147 356 I CB 0.083 37.697 38.000 -0.644 0.000 1.275 356 I HN -0.020 nan 8.210 nan 0.000 0.454 357 G N 1.423 110.171 108.800 -0.087 0.000 2.356 357 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.296 357 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.296 357 G C -0.117 174.769 174.900 -0.024 0.000 1.022 357 G CA 0.552 45.626 45.100 -0.042 0.000 0.961 357 G HN 0.718 nan 8.290 nan 0.000 0.510 358 E N 0.000 120.199 120.200 -0.002 0.000 2.725 358 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 358 E CA 0.000 56.453 56.400 0.088 0.000 0.976 358 E CB 0.000 29.772 29.700 0.120 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440