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 1kmc_1_A DATA FIRST_RESID 150 DATA SEQUENCE TYQYNMFXXX XELGKCIIIN NKNFDGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDXHTNAAC FACILLSHGE ENVIYGKDXX DATA SEQUENCE XXXXGVTPIK DLTAHFRGDR CKTLLEKPKL FFIQAARGTE LDDGIQXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXRY KIPVEADFLF AYSTVPGYYS WRSPGRGSWF DATA SEQUENCE VQALCSILEE HGKDLEIMQI LTRVNDRVAH FFEKKQIPCV VHSMLTKELY DATA SEQUENCE FSQ 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 150 T HA 0.000 nan 4.350 nan 0.000 0.228 150 T C 0.000 174.651 174.700 -0.082 0.000 1.109 150 T CA 0.000 62.102 62.100 0.004 0.000 1.349 150 T CB 0.000 68.879 68.868 0.018 0.000 0.612 151 Y N 2.065 122.348 120.300 -0.028 0.000 2.378 151 Y HA 0.695 5.245 4.550 -0.000 0.000 0.351 151 Y C 1.036 176.912 175.900 -0.041 0.000 1.351 151 Y CA -0.668 57.416 58.100 -0.026 0.000 1.616 151 Y CB 0.356 38.799 38.460 -0.028 0.000 1.622 151 Y HN 0.088 nan 8.280 nan 0.000 0.568 152 Q N -1.027 118.886 119.800 0.187 0.000 2.297 152 Q HA 0.341 4.681 4.340 -0.000 0.000 0.269 152 Q C -1.649 174.405 176.000 0.090 0.000 1.051 152 Q CA -1.041 54.839 55.803 0.128 0.000 0.869 152 Q CB 1.262 30.124 28.738 0.208 0.000 1.346 152 Q HN 0.440 nan 8.270 nan 0.000 0.457 153 Y N 1.309 121.679 120.300 0.118 0.000 2.511 153 Y HA -0.033 4.517 4.550 -0.000 0.000 0.332 153 Y C 0.601 176.580 175.900 0.132 0.000 1.177 153 Y CA 0.101 58.260 58.100 0.099 0.000 1.422 153 Y CB 0.299 38.791 38.460 0.053 0.000 1.271 153 Y HN 0.557 nan 8.280 nan 0.000 0.550 154 N N 3.703 122.597 118.700 0.324 0.000 2.438 154 N HA 0.022 4.761 4.740 -0.000 0.000 0.267 154 N C -1.191 174.577 175.510 0.430 0.000 1.222 154 N CA 0.008 53.241 53.050 0.305 0.000 0.930 154 N CB 0.239 38.886 38.487 0.266 0.000 1.083 154 N HN 0.344 nan 8.380 nan 0.000 0.476 155 M N 5.045 124.836 119.600 0.319 0.000 2.080 155 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 155 M C -1.000 175.527 176.300 0.378 0.000 1.143 155 M CA -0.177 55.320 55.300 0.328 0.000 1.064 155 M CB -0.977 31.738 32.600 0.191 0.000 1.429 155 M HN 0.565 nan 8.290 nan 0.000 0.418 162 L N 0.032 121.193 121.223 -0.104 0.000 2.349 162 L HA 0.485 4.825 4.340 -0.000 0.000 0.200 162 L C 0.855 177.595 176.870 -0.217 0.000 1.064 162 L CA 1.325 56.014 54.840 -0.251 0.000 0.821 162 L CB 0.982 42.705 42.059 -0.560 0.000 1.027 162 L HN 0.224 nan 8.230 nan 0.000 0.476 163 G N -0.115 108.627 108.800 -0.097 0.000 2.368 163 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.302 163 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.302 163 G C -1.642 173.427 174.900 0.282 0.000 1.329 163 G CA -0.719 44.455 45.100 0.123 0.000 0.935 163 G HN -0.024 nan 8.290 nan 0.000 0.590 164 K N -1.446 119.173 120.400 0.366 0.000 2.126 164 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 164 K C -0.697 175.982 176.600 0.130 0.000 1.007 164 K CA -0.316 56.160 56.287 0.316 0.000 0.928 164 K CB 1.318 34.078 32.500 0.434 0.000 1.013 164 K HN 0.908 nan 8.250 nan 0.000 0.473 165 C N 6.373 125.669 119.300 -0.008 0.000 2.949 165 C HA 0.403 4.863 4.460 -0.000 0.000 0.306 165 C C -0.935 173.918 174.990 -0.228 0.000 1.045 165 C CA -0.977 57.833 59.018 -0.347 0.000 1.414 165 C CB -0.736 26.730 27.740 -0.457 0.000 1.854 165 C HN 0.610 nan 8.230 nan 0.000 0.487 166 I N 6.270 126.713 120.570 -0.212 0.000 2.436 166 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 166 I C 0.367 176.446 176.117 -0.062 0.000 1.083 166 I CA 0.302 61.623 61.300 0.034 0.000 1.372 166 I CB 0.376 38.471 38.000 0.157 0.000 1.408 166 I HN 0.531 nan 8.210 nan 0.000 0.516 167 I N 7.482 128.059 120.570 0.012 0.000 2.339 167 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 167 I C 0.072 176.245 176.117 0.092 0.000 0.994 167 I CA -0.481 60.791 61.300 -0.047 0.000 1.191 167 I CB 1.654 39.588 38.000 -0.111 0.000 1.343 167 I HN 0.348 nan 8.210 nan 0.000 0.458 168 I N 6.367 126.978 120.570 0.069 0.000 2.330 168 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 168 I C 0.171 176.321 176.117 0.055 0.000 1.025 168 I CA -0.180 61.181 61.300 0.101 0.000 1.197 168 I CB 0.691 38.744 38.000 0.088 0.000 1.358 168 I HN 0.595 nan 8.210 nan 0.000 0.467 169 N N 6.172 124.895 118.700 0.039 0.000 2.645 169 N HA 0.182 4.922 4.740 -0.000 0.000 0.233 169 N C -0.758 174.742 175.510 -0.017 0.000 1.058 169 N CA -0.550 52.504 53.050 0.006 0.000 0.942 169 N CB 0.421 38.898 38.487 -0.016 0.000 1.210 169 N HN 0.485 nan 8.380 nan 0.000 0.512 170 N N 2.825 121.521 118.700 -0.007 0.000 2.414 170 N HA 0.067 4.807 4.740 -0.000 0.000 0.256 170 N C 0.392 175.861 175.510 -0.069 0.000 1.029 170 N CA -0.062 52.924 53.050 -0.106 0.000 0.948 170 N CB 1.881 40.352 38.487 -0.027 0.000 1.102 170 N HN 0.616 nan 8.380 nan 0.000 0.496 171 K N 1.760 122.058 120.400 -0.169 0.000 2.380 171 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 171 K C -0.484 176.136 176.600 0.034 0.000 1.201 171 K CA 0.172 56.458 56.287 -0.003 0.000 0.916 171 K CB 0.492 32.984 32.500 -0.014 0.000 1.187 171 K HN 0.345 nan 8.250 nan 0.000 0.498 172 N N 1.022 119.605 118.700 -0.195 0.000 2.408 172 N HA 0.237 4.976 4.740 -0.000 0.000 0.280 172 N C -1.372 173.956 175.510 -0.303 0.000 1.002 172 N CA -0.193 52.810 53.050 -0.078 0.000 0.907 172 N CB 1.133 39.590 38.487 -0.051 0.000 1.161 172 N HN -0.054 nan 8.380 nan 0.000 0.488 173 F N 0.334 120.318 119.950 0.055 0.000 2.492 173 F HA 0.306 4.833 4.527 -0.000 0.000 0.327 173 F C 1.656 177.483 175.800 0.046 0.000 1.079 173 F CA -1.012 57.028 58.000 0.066 0.000 0.967 173 F CB 1.112 40.163 39.000 0.085 0.000 1.169 173 F HN 0.258 nan 8.300 nan 0.000 0.472 174 D N 1.918 122.434 120.400 0.194 0.000 2.116 174 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 174 D C 2.153 178.524 176.300 0.119 0.000 0.998 174 D CA 1.733 55.806 54.000 0.123 0.000 0.836 174 D CB -0.380 40.481 40.800 0.102 0.000 0.951 174 D HN 0.792 nan 8.370 nan 0.000 0.449 175 G N -0.438 108.359 108.800 -0.004 0.000 2.920 175 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.208 175 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.208 175 G C 0.644 175.448 174.900 -0.160 0.000 1.159 175 G CA -0.181 44.884 45.100 -0.058 0.000 0.784 175 G HN 0.039 nan 8.290 nan 0.000 0.535 176 M N 1.285 120.736 119.600 -0.249 0.000 2.242 176 M HA 0.342 4.822 4.480 -0.000 0.000 0.344 176 M C 1.028 177.151 176.300 -0.296 0.000 1.140 176 M CA -0.977 53.982 55.300 -0.569 0.000 1.160 176 M CB 0.780 32.733 32.600 -1.079 0.000 1.491 176 M HN 0.031 nan 8.290 nan 0.000 0.459 177 G N 1.424 110.058 108.800 -0.276 0.000 2.599 177 G HA2 0.421 4.381 3.960 -0.000 0.000 0.264 177 G HA3 0.421 4.381 3.960 -0.000 0.000 0.264 177 G C -0.548 174.473 174.900 0.201 0.000 1.200 177 G CA -0.665 44.437 45.100 0.003 0.000 0.896 177 G HN 0.544 nan 8.290 nan 0.000 0.536 178 V N 1.531 121.538 119.914 0.155 0.000 2.403 178 V HA 0.063 4.183 4.120 -0.000 0.000 0.265 178 V C 1.130 177.293 176.094 0.115 0.000 1.034 178 V CA 0.058 62.462 62.300 0.173 0.000 1.036 178 V CB 0.276 32.162 31.823 0.105 0.000 1.032 178 V HN 0.627 nan 8.190 nan 0.000 0.478 179 R N 4.438 125.005 120.500 0.113 0.000 4.045 179 R HA 0.051 4.391 4.340 -0.000 0.000 0.174 179 R C 0.192 176.496 176.300 0.007 0.000 1.805 179 R CA -0.202 55.886 56.100 -0.018 0.000 1.368 179 R CB -0.618 29.621 30.300 -0.102 0.000 1.362 179 R HN 0.647 nan 8.270 nan 0.000 0.777 180 N N 0.762 119.476 118.700 0.023 0.000 2.411 180 N HA -0.036 4.704 4.740 -0.000 0.000 0.261 180 N C 1.279 176.804 175.510 0.025 0.000 1.248 180 N CA 1.273 54.341 53.050 0.029 0.000 0.885 180 N CB 1.352 39.862 38.487 0.038 0.000 1.062 180 N HN 0.690 nan 8.380 nan 0.000 0.471 181 G N 1.075 109.893 108.800 0.029 0.000 2.253 181 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.209 181 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.209 181 G C 1.043 175.958 174.900 0.027 0.000 0.997 181 G CA 0.430 45.552 45.100 0.037 0.000 0.640 181 G HN 0.561 nan 8.290 nan 0.000 0.496 182 T N 0.499 115.059 114.554 0.011 0.000 2.833 182 T HA -0.031 4.318 4.350 -0.000 0.000 0.269 182 T C 1.969 176.674 174.700 0.007 0.000 1.054 182 T CA 2.251 64.354 62.100 0.005 0.000 1.135 182 T CB -0.347 68.519 68.868 -0.003 0.000 0.869 182 T HN 0.353 nan 8.240 nan 0.000 0.466 183 D N 0.711 121.116 120.400 0.007 0.000 2.117 183 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 183 D C 2.106 178.414 176.300 0.014 0.000 0.987 183 D CA 1.026 55.027 54.000 0.002 0.000 0.829 183 D CB -0.253 40.547 40.800 -0.000 0.000 0.961 183 D HN 0.423 nan 8.370 nan 0.000 0.460 184 K N 0.556 120.971 120.400 0.026 0.000 2.057 184 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 184 K C 1.504 178.127 176.600 0.038 0.000 1.049 184 K CA 1.374 57.683 56.287 0.037 0.000 0.931 184 K CB 0.168 32.698 32.500 0.049 0.000 0.714 184 K HN -0.056 nan 8.250 nan 0.000 0.440 185 D N 0.233 120.653 120.400 0.033 0.000 2.092 185 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 185 D C 1.843 178.151 176.300 0.013 0.000 0.994 185 D CA 1.587 55.602 54.000 0.025 0.000 0.828 185 D CB -0.392 40.422 40.800 0.022 0.000 0.963 185 D HN 0.354 nan 8.370 nan 0.000 0.450 186 A N 0.914 123.739 122.820 0.008 0.000 1.908 186 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 186 A C 2.146 179.765 177.584 0.059 0.000 1.181 186 A CA 2.135 54.174 52.037 0.004 0.000 0.627 186 A CB -0.596 18.393 19.000 -0.017 0.000 0.818 186 A HN 0.176 nan 8.150 nan 0.000 0.445 187 E N 0.273 120.512 120.200 0.064 0.000 2.058 187 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 187 E C 2.026 178.713 176.600 0.145 0.000 0.997 187 E CA 1.805 58.283 56.400 0.130 0.000 0.801 187 E CB -0.536 29.213 29.700 0.082 0.000 0.746 187 E HN 0.470 nan 8.360 nan 0.000 0.450 188 A N 0.389 123.252 122.820 0.071 0.000 1.902 188 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 188 A C 2.369 179.965 177.584 0.019 0.000 1.181 188 A CA 1.414 53.472 52.037 0.036 0.000 0.623 188 A CB -0.689 18.326 19.000 0.025 0.000 0.818 188 A HN 0.340 nan 8.150 nan 0.000 0.443 189 L N -1.850 119.386 121.223 0.022 0.000 2.027 189 L HA -0.134 4.205 4.340 -0.000 0.000 0.206 189 L C 2.509 179.404 176.870 0.042 0.000 1.074 189 L CA 1.649 56.494 54.840 0.009 0.000 0.745 189 L CB -0.685 41.298 42.059 -0.127 0.000 0.898 189 L HN 0.525 nan 8.230 nan 0.000 0.433 190 F N 1.456 121.364 119.950 -0.070 0.000 2.087 190 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 190 F C 2.402 178.199 175.800 -0.006 0.000 1.100 190 F CA 1.813 59.777 58.000 -0.060 0.000 1.226 190 F CB -0.342 38.618 39.000 -0.067 0.000 0.983 190 F HN -0.106 nan 8.300 nan 0.000 0.479 191 K N -0.313 119.788 120.400 -0.497 0.000 2.025 191 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 191 K C 2.288 178.695 176.600 -0.322 0.000 1.049 191 K CA 1.591 57.551 56.287 -0.544 0.000 0.933 191 K CB -0.908 31.452 32.500 -0.233 0.000 0.714 191 K HN 0.344 nan 8.250 nan 0.000 0.438 192 C N 0.418 119.615 119.300 -0.172 0.000 2.393 192 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 192 C C 2.433 177.272 174.990 -0.252 0.000 1.215 192 C CA 0.763 59.672 59.018 -0.181 0.000 1.743 192 C CB -0.944 26.706 27.740 -0.150 0.000 2.044 192 C HN 0.357 nan 8.230 nan 0.000 0.464 193 F N 0.728 120.491 119.950 -0.313 0.000 2.293 193 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 193 F C 2.509 178.237 175.800 -0.121 0.000 1.086 193 F CA 1.425 59.264 58.000 -0.269 0.000 1.375 193 F CB -0.659 38.054 39.000 -0.478 0.000 1.045 193 F HN 0.198 nan 8.300 nan 0.000 0.516 194 R N 0.071 120.501 120.500 -0.117 0.000 2.066 194 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 194 R C 2.316 178.537 176.300 -0.132 0.000 1.131 194 R CA 1.758 57.762 56.100 -0.161 0.000 0.955 194 R CB -0.430 29.605 30.300 -0.441 0.000 0.851 194 R HN 0.110 nan 8.270 nan 0.000 0.432 195 S N 1.119 116.711 115.700 -0.180 0.000 2.400 195 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 195 S C 1.818 176.333 174.600 -0.141 0.000 1.025 195 S CA 1.138 59.248 58.200 -0.149 0.000 0.993 195 S CB -0.192 62.914 63.200 -0.156 0.000 0.808 195 S HN 0.323 nan 8.310 nan 0.000 0.478 196 L N 0.270 121.387 121.223 -0.176 0.000 2.275 196 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 196 L C 1.838 178.581 176.870 -0.211 0.000 1.119 196 L CA 0.858 55.565 54.840 -0.223 0.000 0.790 196 L CB -0.512 41.320 42.059 -0.378 0.000 0.919 196 L HN 0.583 nan 8.230 nan 0.000 0.443 197 G N -1.453 107.260 108.800 -0.144 0.000 2.154 197 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.186 197 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.186 197 G C 0.047 174.838 174.900 -0.181 0.000 1.000 197 G CA -0.681 44.324 45.100 -0.159 0.000 0.664 197 G HN 0.097 nan 8.290 nan 0.000 0.513 198 F N 1.383 121.275 119.950 -0.097 0.000 2.380 198 F HA 0.440 4.967 4.527 -0.000 0.000 0.325 198 F C 0.611 176.403 175.800 -0.014 0.000 1.136 198 F CA -0.283 57.688 58.000 -0.048 0.000 1.171 198 F CB 0.770 39.752 39.000 -0.030 0.000 1.230 198 F HN -0.083 nan 8.300 nan 0.000 0.554 199 D N 2.312 122.851 120.400 0.231 0.000 2.500 199 D HA 0.193 4.833 4.640 -0.000 0.000 0.219 199 D C -0.354 176.043 176.300 0.162 0.000 1.137 199 D CA 0.075 54.168 54.000 0.156 0.000 0.946 199 D CB 0.850 41.725 40.800 0.125 0.000 1.022 199 D HN 0.032 nan 8.370 nan 0.000 0.518 200 V N 2.855 122.870 119.914 0.170 0.000 2.775 200 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 200 V C 0.747 176.902 176.094 0.102 0.000 1.062 200 V CA -0.160 62.230 62.300 0.149 0.000 1.063 200 V CB 1.081 33.072 31.823 0.281 0.000 0.994 200 V HN 0.315 nan 8.190 nan 0.000 0.483 201 I N 3.631 124.210 120.570 0.016 0.000 2.607 201 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 201 I C -1.048 174.948 176.117 -0.203 0.000 1.129 201 I CA -0.666 60.561 61.300 -0.122 0.000 1.042 201 I CB 2.310 40.252 38.000 -0.097 0.000 1.242 201 I HN 0.249 nan 8.210 nan 0.000 0.421 202 V N 5.975 125.681 119.914 -0.347 0.000 2.448 202 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 202 V C -0.907 174.947 176.094 -0.399 0.000 1.025 202 V CA -0.669 61.469 62.300 -0.270 0.000 0.859 202 V CB 1.381 33.071 31.823 -0.222 0.000 0.988 202 V HN 0.423 nan 8.190 nan 0.000 0.431 203 Y N 2.713 122.980 120.300 -0.056 0.000 2.496 203 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 203 Y C 0.583 176.451 175.900 -0.053 0.000 1.140 203 Y CA -0.806 57.268 58.100 -0.043 0.000 1.166 203 Y CB 1.553 40.003 38.460 -0.017 0.000 1.249 203 Y HN 0.543 nan 8.280 nan 0.000 0.479 204 N N 0.925 119.675 118.700 0.084 0.000 2.229 204 N HA 0.151 4.891 4.740 -0.000 0.000 0.298 204 N C -1.793 173.704 175.510 -0.021 0.000 1.114 204 N CA -0.680 52.373 53.050 0.006 0.000 0.776 204 N CB 1.848 40.314 38.487 -0.035 0.000 1.501 204 N HN 0.654 nan 8.380 nan 0.000 0.474 205 D N 0.426 120.775 120.400 -0.085 0.000 2.810 205 D HA -0.156 4.483 4.640 -0.000 0.000 0.224 205 D C -0.394 175.847 176.300 -0.099 0.000 1.222 205 D CA 0.833 54.737 54.000 -0.159 0.000 0.698 205 D CB -1.262 39.448 40.800 -0.150 0.000 0.961 205 D HN 0.366 nan 8.370 nan 0.000 0.403 206 C N 1.190 120.452 119.300 -0.064 0.000 2.401 206 C HA 0.558 5.018 4.460 -0.000 0.000 0.365 206 C C 1.327 176.307 174.990 -0.017 0.000 1.250 206 C CA -0.780 58.226 59.018 -0.020 0.000 2.131 206 C CB 1.120 28.863 27.740 0.005 0.000 2.445 206 C HN 0.561 nan 8.230 nan 0.000 0.550 207 S N 1.082 116.781 115.700 -0.002 0.000 2.632 207 S HA 0.150 4.620 4.470 -0.000 0.000 0.267 207 S C 0.913 175.531 174.600 0.030 0.000 1.276 207 S CA -0.608 57.603 58.200 0.018 0.000 0.998 207 S CB 0.320 63.529 63.200 0.015 0.000 0.953 207 S HN 0.817 nan 8.310 nan 0.000 0.547 208 C N 0.836 120.161 119.300 0.042 0.000 2.411 208 C HA -0.037 4.423 4.460 -0.000 0.000 0.279 208 C C 3.048 178.057 174.990 0.031 0.000 1.288 208 C CA 1.054 60.096 59.018 0.041 0.000 1.764 208 C CB -2.159 25.599 27.740 0.029 0.000 1.974 208 C HN 0.984 nan 8.230 nan 0.000 0.498 209 A N 0.645 123.478 122.820 0.022 0.000 1.872 209 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 209 A C 2.098 179.684 177.584 0.003 0.000 1.187 209 A CA 2.080 54.126 52.037 0.014 0.000 0.614 209 A CB -0.496 18.510 19.000 0.010 0.000 0.826 209 A HN 0.510 nan 8.150 nan 0.000 0.442 210 K N -0.141 120.257 120.400 -0.003 0.000 2.032 210 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 210 K C 2.005 178.576 176.600 -0.048 0.000 1.048 210 K CA 2.096 58.367 56.287 -0.025 0.000 0.927 210 K CB -0.450 32.039 32.500 -0.019 0.000 0.712 210 K HN 0.492 nan 8.250 nan 0.000 0.441 211 M N 0.259 119.848 119.600 -0.019 0.000 2.080 211 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 211 M C 2.242 178.558 176.300 0.027 0.000 1.068 211 M CA 1.622 56.920 55.300 -0.004 0.000 1.109 211 M CB -0.420 32.209 32.600 0.048 0.000 1.342 211 M HN 0.166 nan 8.290 nan 0.000 0.405 212 Q N 0.236 120.067 119.800 0.051 0.000 2.050 212 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 212 Q C 1.636 177.620 176.000 -0.027 0.000 0.980 212 Q CA 1.850 57.709 55.803 0.093 0.000 0.840 212 Q CB -0.676 28.128 28.738 0.110 0.000 0.898 212 Q HN 0.549 nan 8.270 nan 0.000 0.424 213 D N 0.180 120.551 120.400 -0.048 0.000 2.092 213 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 213 D C 1.915 178.137 176.300 -0.129 0.000 0.994 213 D CA 0.646 54.591 54.000 -0.091 0.000 0.828 213 D CB -0.134 40.631 40.800 -0.057 0.000 0.963 213 D HN 0.039 nan 8.370 nan 0.000 0.450 214 L N 0.399 121.546 121.223 -0.126 0.000 1.976 214 L HA -0.208 4.132 4.340 -0.000 0.000 0.223 214 L C 2.424 179.239 176.870 -0.091 0.000 1.081 214 L CA 1.743 56.477 54.840 -0.176 0.000 0.784 214 L CB -0.914 40.952 42.059 -0.322 0.000 0.896 214 L HN 0.268 nan 8.230 nan 0.000 0.438 215 L N -1.178 120.033 121.223 -0.020 0.000 2.093 215 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 215 L C 2.562 179.291 176.870 -0.234 0.000 1.085 215 L CA 1.478 56.393 54.840 0.125 0.000 0.755 215 L CB -0.632 41.665 42.059 0.398 0.000 0.904 215 L HN 0.355 nan 8.230 nan 0.000 0.435 216 K N 0.420 120.478 120.400 -0.570 0.000 2.026 216 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 216 K C 2.248 178.621 176.600 -0.379 0.000 1.048 216 K CA 1.172 56.976 56.287 -0.805 0.000 0.929 216 K CB 0.132 32.216 32.500 -0.693 0.000 0.713 216 K HN 0.068 nan 8.250 nan 0.000 0.439 217 K N 0.459 120.724 120.400 -0.224 0.000 2.009 217 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 217 K C 2.224 178.774 176.600 -0.083 0.000 1.049 217 K CA 1.463 57.678 56.287 -0.120 0.000 0.929 217 K CB -0.558 31.902 32.500 -0.067 0.000 0.714 217 K HN 0.294 nan 8.250 nan 0.000 0.440 218 A N 1.904 124.702 122.820 -0.036 0.000 1.917 218 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 218 A C 2.323 179.929 177.584 0.037 0.000 1.182 218 A CA 2.685 54.771 52.037 0.082 0.000 0.633 218 A CB -0.800 18.345 19.000 0.242 0.000 0.819 218 A HN 0.490 nan 8.150 nan 0.000 0.448 219 S N -0.176 115.334 115.700 -0.316 0.000 2.474 219 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 219 S C 1.252 175.741 174.600 -0.186 0.000 0.997 219 S CA 1.309 59.184 58.200 -0.542 0.000 0.949 219 S CB -0.401 62.191 63.200 -1.013 0.000 0.766 219 S HN 0.716 nan 8.310 nan 0.000 0.517 220 E N 0.810 120.941 120.200 -0.115 0.000 2.472 220 E HA 0.150 4.500 4.350 -0.000 0.000 0.196 220 E C 0.278 176.866 176.600 -0.020 0.000 1.033 220 E CA -0.070 56.294 56.400 -0.060 0.000 0.886 220 E CB 0.202 29.858 29.700 -0.073 0.000 0.944 220 E HN 0.711 nan 8.360 nan 0.000 0.492 221 E N 1.409 121.603 120.200 -0.010 0.000 2.391 221 E HA 0.074 4.424 4.350 -0.000 0.000 0.255 221 E C -0.330 176.198 176.600 -0.120 0.000 1.187 221 E CA -0.256 56.090 56.400 -0.089 0.000 0.941 221 E CB 0.616 30.217 29.700 -0.165 0.000 1.010 221 E HN -0.059 nan 8.360 nan 0.000 0.458 225 T N 1.245 115.880 114.554 0.134 0.000 2.721 225 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 225 T C 1.598 176.447 174.700 0.248 0.000 1.038 225 T CA 1.536 63.734 62.100 0.163 0.000 1.145 225 T CB -0.031 68.909 68.868 0.120 0.000 0.858 225 T HN 0.351 nan 8.240 nan 0.000 0.459 226 N N 1.032 119.851 118.700 0.198 0.000 2.276 226 N HA 0.364 5.104 4.740 -0.000 0.000 0.212 226 N C -0.156 175.501 175.510 0.246 0.000 1.127 226 N CA -0.047 53.169 53.050 0.277 0.000 0.834 226 N CB 0.370 38.950 38.487 0.156 0.000 1.014 226 N HN 0.376 nan 8.380 nan 0.000 0.491 227 A N -0.286 122.579 122.820 0.074 0.000 2.325 227 A HA 0.734 5.054 4.320 -0.000 0.000 0.333 227 A C 0.987 178.202 177.584 -0.614 0.000 1.155 227 A CA -0.438 51.543 52.037 -0.094 0.000 0.814 227 A CB 1.145 20.182 19.000 0.062 0.000 1.206 227 A HN 0.141 nan 8.150 nan 0.000 0.482 228 A N 0.504 122.985 122.820 -0.565 0.000 1.975 228 A HA 0.359 4.678 4.320 -0.000 0.000 0.215 228 A C 1.125 178.441 177.584 -0.447 0.000 1.170 228 A CA 1.582 53.152 52.037 -0.778 0.000 0.656 228 A CB -0.971 17.866 19.000 -0.272 0.000 0.821 228 A HN 2.119 nan 8.150 nan 0.000 0.449 229 C N -5.299 113.868 119.300 -0.223 0.000 3.260 229 C HA 0.780 5.240 4.460 -0.000 0.000 0.366 229 C C -1.184 173.857 174.990 0.085 0.000 1.537 229 C CA -1.305 57.648 59.018 -0.110 0.000 1.160 229 C CB 0.494 28.187 27.740 -0.077 0.000 1.760 229 C HN 0.656 nan 8.230 nan 0.000 0.432 230 F N 1.095 120.975 119.950 -0.117 0.000 2.576 230 F HA 0.841 5.367 4.527 -0.000 0.000 0.313 230 F C -0.370 175.309 175.800 -0.203 0.000 1.078 230 F CA 0.068 57.984 58.000 -0.140 0.000 0.921 230 F CB 1.852 40.626 39.000 -0.377 0.000 1.232 230 F HN 1.328 nan 8.300 nan 0.000 0.459 231 A N 3.616 125.635 122.820 -1.336 0.000 2.427 231 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 231 A C -1.810 174.885 177.584 -1.483 0.000 1.036 231 A CA -0.610 50.720 52.037 -1.179 0.000 0.701 231 A CB 1.051 19.564 19.000 -0.812 0.000 1.250 231 A HN 1.067 nan 8.150 nan 0.000 0.412 232 C N 3.288 121.889 119.300 -1.165 0.000 2.547 232 C HA 0.833 5.293 4.460 -0.000 0.000 0.313 232 C C -1.061 173.729 174.990 -0.333 0.000 1.191 232 C CA -0.542 58.043 59.018 -0.721 0.000 1.474 232 C CB -0.196 27.183 27.740 -0.602 0.000 2.081 232 C HN 0.718 nan 8.230 nan 0.000 0.476 233 I N 6.076 126.503 120.570 -0.238 0.000 2.436 233 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 233 I C -0.739 175.373 176.117 -0.008 0.000 1.010 233 I CA -0.431 60.796 61.300 -0.122 0.000 1.098 233 I CB 1.600 39.392 38.000 -0.346 0.000 1.266 233 I HN 0.445 nan 8.210 nan 0.000 0.434 234 L N 7.281 128.551 121.223 0.079 0.000 2.298 234 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 234 L C -0.834 176.091 176.870 0.090 0.000 1.013 234 L CA -0.542 54.358 54.840 0.099 0.000 0.824 234 L CB 1.307 43.451 42.059 0.143 0.000 1.221 234 L HN 0.412 nan 8.230 nan 0.000 0.418 235 L N 3.372 124.637 121.223 0.071 0.000 2.324 235 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 235 L C -0.085 176.830 176.870 0.075 0.000 1.012 235 L CA 0.037 54.911 54.840 0.057 0.000 0.859 235 L CB 1.431 43.507 42.059 0.028 0.000 1.224 235 L HN 0.697 nan 8.230 nan 0.000 0.429 236 S N 0.445 116.191 115.700 0.076 0.000 2.694 236 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 236 S C -1.161 173.433 174.600 -0.010 0.000 1.180 236 S CA -0.690 57.598 58.200 0.145 0.000 0.864 236 S CB 1.218 64.599 63.200 0.302 0.000 1.198 236 S HN 0.568 nan 8.310 nan 0.000 0.499 237 H N -0.021 119.063 119.070 0.023 0.000 2.547 237 H HA 0.634 5.190 4.556 -0.000 0.000 0.362 237 H C 0.572 175.960 175.328 0.101 0.000 1.181 237 H CA 0.829 56.742 56.048 -0.225 0.000 1.376 237 H CB 1.038 30.286 29.762 -0.856 0.000 1.488 237 H HN 0.892 nan 8.280 nan 0.000 0.583 238 G N 0.226 109.172 108.800 0.243 0.000 2.623 238 G HA2 0.475 4.435 3.960 -0.000 0.000 0.290 238 G HA3 0.475 4.435 3.960 -0.000 0.000 0.290 238 G C -1.408 173.616 174.900 0.208 0.000 1.437 238 G CA -0.706 44.565 45.100 0.285 0.000 0.798 238 G HN 0.530 nan 8.290 nan 0.000 0.488 239 E N -0.450 119.834 120.200 0.139 0.000 2.413 239 E HA 0.244 4.593 4.350 -0.000 0.000 0.277 239 E C -1.010 175.597 176.600 0.012 0.000 0.958 239 E CA -0.924 55.519 56.400 0.071 0.000 0.779 239 E CB 2.706 32.453 29.700 0.079 0.000 1.278 239 E HN 0.557 nan 8.360 nan 0.000 0.456 240 E N 1.782 121.971 120.200 -0.019 0.000 2.966 240 E HA -0.196 4.154 4.350 -0.000 0.000 0.254 240 E C -0.159 176.404 176.600 -0.062 0.000 0.923 240 E CA 0.717 57.083 56.400 -0.057 0.000 0.960 240 E CB -0.089 29.574 29.700 -0.062 0.000 0.901 240 E HN 0.487 nan 8.360 nan 0.000 0.525 241 N N 0.590 119.243 118.700 -0.079 0.000 2.929 241 N HA -0.213 4.527 4.740 -0.000 0.000 0.234 241 N C -0.534 174.951 175.510 -0.041 0.000 0.908 241 N CA 1.060 54.067 53.050 -0.072 0.000 0.993 241 N CB -0.929 37.506 38.487 -0.085 0.000 1.075 241 N HN 0.263 nan 8.380 nan 0.000 0.603 242 V N 0.570 120.469 119.914 -0.026 0.000 3.001 242 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 242 V C -0.677 175.428 176.094 0.018 0.000 1.099 242 V CA -0.819 61.463 62.300 -0.031 0.000 0.989 242 V CB 2.781 34.551 31.823 -0.088 0.000 1.040 242 V HN 0.168 nan 8.190 nan 0.000 0.434 243 I N 2.627 123.207 120.570 0.017 0.000 2.730 243 I HA 0.525 4.695 4.170 -0.000 0.000 0.298 243 I C -1.621 174.555 176.117 0.098 0.000 1.089 243 I CA -0.742 60.626 61.300 0.113 0.000 1.041 243 I CB 2.300 40.384 38.000 0.140 0.000 1.235 243 I HN 0.650 nan 8.210 nan 0.000 0.423 244 Y N 4.064 124.457 120.300 0.154 0.000 2.316 244 Y HA 0.541 5.090 4.550 -0.000 0.000 0.331 244 Y C 0.846 176.941 175.900 0.324 0.000 1.083 244 Y CA 0.145 58.387 58.100 0.237 0.000 1.206 244 Y CB 1.608 40.224 38.460 0.260 0.000 1.195 244 Y HN 0.552 nan 8.280 nan 0.000 0.497 245 G N 2.291 111.318 108.800 0.378 0.000 2.521 245 G HA2 0.194 4.154 3.960 -0.000 0.000 0.323 245 G HA3 0.194 4.154 3.960 -0.000 0.000 0.323 245 G C 0.505 175.576 174.900 0.285 0.000 1.211 245 G CA -0.703 44.541 45.100 0.240 0.000 0.979 245 G HN 0.692 nan 8.290 nan 0.000 0.490 246 K N -0.702 119.729 120.400 0.052 0.000 2.044 246 K HA -0.123 4.196 4.320 -0.000 0.000 0.210 246 K C 0.757 177.453 176.600 0.160 0.000 1.049 246 K CA 1.854 58.124 56.287 -0.029 0.000 0.927 246 K CB -0.157 32.288 32.500 -0.090 0.000 0.713 246 K HN 0.693 nan 8.250 nan 0.000 0.443 255 V N 0.970 120.740 119.914 -0.240 0.000 2.735 255 V HA 0.825 4.945 4.120 -0.000 0.000 0.310 255 V C -0.476 175.522 176.094 -0.159 0.000 1.061 255 V CA 0.200 62.284 62.300 -0.361 0.000 0.913 255 V CB 2.099 33.585 31.823 -0.563 0.000 1.005 255 V HN 1.362 nan 8.190 nan 0.000 0.428 256 T N 4.093 118.583 114.554 -0.106 0.000 2.912 256 T HA 0.596 4.945 4.350 -0.000 0.000 0.299 256 T C -3.132 171.545 174.700 -0.038 0.000 1.052 256 T CA -1.990 60.082 62.100 -0.047 0.000 0.996 256 T CB 2.034 70.903 68.868 0.003 0.000 1.070 256 T HN 0.486 nan 8.240 nan 0.000 0.465 257 P HA 0.268 nan 4.420 nan 0.000 0.271 257 P C 0.861 178.147 177.300 -0.024 0.000 1.226 257 P CA -0.375 62.700 63.100 -0.042 0.000 0.765 257 P CB 0.805 32.471 31.700 -0.057 0.000 0.835 258 I N 2.686 123.248 120.570 -0.014 0.000 2.335 258 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 258 I C 2.515 178.601 176.117 -0.052 0.000 1.129 258 I CA 1.561 62.864 61.300 0.004 0.000 1.402 258 I CB -0.446 37.578 38.000 0.040 0.000 1.069 258 I HN 0.458 nan 8.210 nan 0.000 0.424 259 K N 1.070 121.412 120.400 -0.097 0.000 2.063 259 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 259 K C 1.600 178.128 176.600 -0.119 0.000 1.048 259 K CA 1.954 58.157 56.287 -0.140 0.000 0.928 259 K CB -0.020 32.392 32.500 -0.147 0.000 0.713 259 K HN 0.214 nan 8.250 nan 0.000 0.442 260 D N 0.869 121.213 120.400 -0.094 0.000 2.144 260 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 260 D C 1.962 178.197 176.300 -0.108 0.000 0.984 260 D CA 0.839 54.767 54.000 -0.120 0.000 0.834 260 D CB -0.077 40.680 40.800 -0.072 0.000 0.955 260 D HN 0.244 nan 8.370 nan 0.000 0.465 261 L N 0.650 121.890 121.223 0.028 0.000 2.046 261 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 261 L C 2.544 179.586 176.870 0.286 0.000 1.077 261 L CA 1.697 56.655 54.840 0.196 0.000 0.747 261 L CB -0.643 41.531 42.059 0.191 0.000 0.896 261 L HN 0.191 nan 8.230 nan 0.000 0.432 262 T N -3.678 110.918 114.554 0.071 0.000 3.043 262 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 262 T C 1.900 176.753 174.700 0.255 0.000 1.094 262 T CA 0.563 62.691 62.100 0.046 0.000 1.127 262 T CB -0.099 68.574 68.868 -0.326 0.000 0.905 262 T HN 0.252 nan 8.240 nan 0.000 0.490 263 A N 1.737 124.557 122.820 0.000 0.000 1.986 263 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 263 A C 1.946 179.547 177.584 0.029 0.000 1.171 263 A CA 1.802 53.808 52.037 -0.051 0.000 0.640 263 A CB -1.282 17.607 19.000 -0.185 0.000 0.811 263 A HN 0.774 nan 8.150 nan 0.000 0.451 264 H N -2.255 116.869 119.070 0.089 0.000 2.518 264 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 264 H C 0.700 175.825 175.328 -0.337 0.000 1.083 264 H CA 1.631 57.576 56.048 -0.170 0.000 1.264 264 H CB -0.225 29.324 29.762 -0.355 0.000 1.370 264 H HN 0.635 nan 8.280 nan 0.000 0.560 265 F N 0.187 120.313 119.950 0.293 0.000 2.641 265 F HA 0.193 4.720 4.527 -0.000 0.000 0.302 265 F C 0.765 176.758 175.800 0.322 0.000 1.098 265 F CA -0.451 57.678 58.000 0.216 0.000 1.318 265 F CB 0.242 39.333 39.000 0.151 0.000 1.035 265 F HN -0.134 nan 8.300 nan 0.000 0.551 266 R N 0.285 121.066 120.500 0.468 0.000 2.698 266 R HA 0.082 4.422 4.340 -0.000 0.000 0.266 266 R C 1.701 178.146 176.300 0.243 0.000 1.026 266 R CA 0.475 56.821 56.100 0.409 0.000 1.102 266 R CB 0.132 30.553 30.300 0.202 0.000 0.978 266 R HN 0.341 nan 8.270 nan 0.000 0.436 267 G N 1.793 110.731 108.800 0.230 0.000 2.532 267 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.222 267 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.222 267 G C 0.801 175.760 174.900 0.098 0.000 1.102 267 G CA 1.146 46.330 45.100 0.140 0.000 0.742 267 G HN 0.821 nan 8.290 nan 0.000 0.577 268 D N -0.796 119.661 120.400 0.094 0.000 2.340 268 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 268 D C 1.697 178.024 176.300 0.046 0.000 1.081 268 D CA -0.126 53.911 54.000 0.062 0.000 0.842 268 D CB -0.094 40.739 40.800 0.055 0.000 0.934 268 D HN 0.371 nan 8.370 nan 0.000 0.511 269 R N -0.874 119.654 120.500 0.047 0.000 2.549 269 R HA 0.259 4.599 4.340 -0.000 0.000 0.361 269 R C -0.197 176.091 176.300 -0.021 0.000 0.969 269 R CA -0.110 55.998 56.100 0.015 0.000 1.158 269 R CB 0.665 30.974 30.300 0.016 0.000 1.456 269 R HN 0.130 nan 8.270 nan 0.000 0.540 270 C N 2.224 121.523 119.300 -0.000 0.000 2.945 270 C HA 0.124 4.584 4.460 -0.000 0.000 0.216 270 C C 1.563 176.565 174.990 0.019 0.000 1.319 270 C CA -0.755 58.249 59.018 -0.023 0.000 1.036 270 C CB -0.378 27.307 27.740 -0.091 0.000 1.871 270 C HN 0.573 nan 8.230 nan 0.000 0.660 271 K N -0.182 120.238 120.400 0.033 0.000 2.189 271 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 271 K C 1.494 178.126 176.600 0.055 0.000 1.046 271 K CA 2.439 58.754 56.287 0.046 0.000 0.928 271 K CB -0.570 31.956 32.500 0.044 0.000 0.720 271 K HN 0.505 nan 8.250 nan 0.000 0.458 272 T N 0.165 114.760 114.554 0.068 0.000 3.098 272 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 272 T C 1.135 175.884 174.700 0.082 0.000 1.145 272 T CA 0.585 62.745 62.100 0.101 0.000 1.092 272 T CB -0.096 68.864 68.868 0.154 0.000 0.908 272 T HN 0.312 nan 8.240 nan 0.000 0.526 273 L N 0.220 121.453 121.223 0.017 0.000 3.016 273 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 273 L C 0.280 177.132 176.870 -0.029 0.000 1.182 273 L CA -0.325 54.484 54.840 -0.052 0.000 0.997 273 L CB 0.396 42.361 42.059 -0.157 0.000 1.354 273 L HN 0.165 nan 8.230 nan 0.000 0.569 274 L N 1.417 122.653 121.223 0.022 0.000 2.540 274 L HA -0.073 4.267 4.340 -0.000 0.000 0.276 274 L C 0.780 177.687 176.870 0.060 0.000 1.212 274 L CA 0.801 55.670 54.840 0.048 0.000 0.893 274 L CB 0.271 42.368 42.059 0.064 0.000 1.138 274 L HN 0.392 nan 8.230 nan 0.000 0.491 275 E N 0.655 120.907 120.200 0.086 0.000 3.496 275 E HA -0.230 4.120 4.350 -0.000 0.000 0.300 275 E C -0.524 176.177 176.600 0.168 0.000 0.877 275 E CA 0.813 57.301 56.400 0.146 0.000 1.050 275 E CB -0.779 28.992 29.700 0.120 0.000 1.532 275 E HN 0.564 nan 8.360 nan 0.000 0.447 276 K N 0.892 121.297 120.400 0.008 0.000 2.259 276 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 276 K C -2.587 173.811 176.600 -0.337 0.000 0.936 276 K CA -2.111 54.076 56.287 -0.166 0.000 0.810 276 K CB 1.875 34.263 32.500 -0.185 0.000 1.143 276 K HN -0.161 nan 8.250 nan 0.000 0.427 277 P HA 0.060 nan 4.420 nan 0.000 0.271 277 P C -1.341 175.747 177.300 -0.354 0.000 1.220 277 P CA -0.217 62.532 63.100 -0.584 0.000 0.768 277 P CB 0.541 31.752 31.700 -0.815 0.000 0.848 278 K N 3.685 123.857 120.400 -0.380 0.000 2.449 278 K HA 0.413 4.733 4.320 -0.000 0.000 0.257 278 K C -0.512 175.871 176.600 -0.362 0.000 0.989 278 K CA -0.767 55.293 56.287 -0.378 0.000 0.916 278 K CB 0.875 33.004 32.500 -0.618 0.000 1.136 278 K HN 0.273 nan 8.250 nan 0.000 0.439 279 L N 3.427 124.396 121.223 -0.424 0.000 2.325 279 L HA 0.532 4.872 4.340 -0.000 0.000 0.279 279 L C -0.463 175.951 176.870 -0.761 0.000 1.054 279 L CA -0.504 54.062 54.840 -0.455 0.000 0.804 279 L CB -0.248 41.682 42.059 -0.213 0.000 1.200 279 L HN 0.464 nan 8.230 nan 0.000 0.436 280 F N 2.835 122.434 119.950 -0.585 0.000 2.539 280 F HA 0.490 5.017 4.527 -0.000 0.000 0.328 280 F C -0.445 175.097 175.800 -0.430 0.000 1.148 280 F CA -0.417 57.352 58.000 -0.385 0.000 0.940 280 F CB 1.375 40.190 39.000 -0.307 0.000 1.194 280 F HN 0.133 nan 8.300 nan 0.000 0.438 281 F N 4.592 124.526 119.950 -0.025 0.000 2.388 281 F HA 0.577 5.104 4.527 -0.000 0.000 0.358 281 F C -0.381 175.449 175.800 0.050 0.000 1.122 281 F CA -0.908 57.126 58.000 0.057 0.000 1.056 281 F CB 1.027 40.067 39.000 0.068 0.000 1.155 281 F HN 0.124 nan 8.300 nan 0.000 0.461 282 I N 3.122 123.757 120.570 0.108 0.000 2.354 282 I HA 0.250 4.419 4.170 -0.000 0.000 0.286 282 I C -0.392 175.770 176.117 0.075 0.000 1.007 282 I CA -0.657 60.683 61.300 0.066 0.000 1.167 282 I CB 1.464 39.432 38.000 -0.053 0.000 1.320 282 I HN 0.398 nan 8.210 nan 0.000 0.458 283 Q N 6.398 126.280 119.800 0.137 0.000 2.465 283 Q HA 0.831 5.170 4.340 -0.000 0.000 0.237 283 Q C -1.176 174.842 176.000 0.030 0.000 1.051 283 Q CA -0.326 55.544 55.803 0.112 0.000 0.874 283 Q CB 0.947 29.802 28.738 0.194 0.000 1.207 283 Q HN 0.760 nan 8.270 nan 0.000 0.508 284 A N 2.293 125.104 122.820 -0.016 0.000 2.590 284 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 284 A C -1.167 176.369 177.584 -0.080 0.000 1.046 284 A CA -0.390 51.622 52.037 -0.043 0.000 0.684 284 A CB 0.341 19.373 19.000 0.053 0.000 1.279 284 A HN 0.856 nan 8.150 nan 0.000 0.415 285 A N 0.474 123.204 122.820 -0.149 0.000 2.448 285 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 285 A C 0.647 178.215 177.584 -0.028 0.000 1.080 285 A CA 0.178 52.125 52.037 -0.151 0.000 0.779 285 A CB 0.059 18.952 19.000 -0.178 0.000 1.026 285 A HN 0.804 nan 8.150 nan 0.000 0.499 286 R N 0.564 121.055 120.500 -0.016 0.000 2.659 286 R HA 0.422 4.761 4.340 -0.000 0.000 0.418 286 R C 0.423 176.720 176.300 -0.004 0.000 1.076 286 R CA 0.420 56.507 56.100 -0.022 0.000 1.093 286 R CB 0.719 30.966 30.300 -0.087 0.000 1.400 286 R HN 1.222 nan 8.270 nan 0.000 0.583 287 G N -0.256 108.556 108.800 0.021 0.000 2.339 287 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.275 287 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.275 287 G C 0.061 174.981 174.900 0.033 0.000 1.323 287 G CA -0.089 45.014 45.100 0.004 0.000 0.927 287 G HN -0.017 nan 8.290 nan 0.000 0.486 288 T N -1.911 112.623 114.554 -0.033 0.000 3.043 288 T HA 0.401 4.751 4.350 -0.000 0.000 0.272 288 T C 0.447 175.085 174.700 -0.103 0.000 0.990 288 T CA 0.366 62.431 62.100 -0.059 0.000 0.897 288 T CB 0.439 69.242 68.868 -0.107 0.000 1.111 288 T HN 0.522 nan 8.240 nan 0.000 0.529 289 E N 1.458 121.535 120.200 -0.205 0.000 2.413 289 E HA 0.314 4.664 4.350 -0.000 0.000 0.263 289 E C -0.588 175.940 176.600 -0.120 0.000 1.015 289 E CA 0.118 56.297 56.400 -0.369 0.000 0.916 289 E CB 0.640 29.747 29.700 -0.989 0.000 0.947 289 E HN 0.428 nan 8.360 nan 0.000 0.440 290 L N 1.989 123.255 121.223 0.071 0.000 2.330 290 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 290 L C 0.021 177.179 176.870 0.481 0.000 1.013 290 L CA -0.790 54.274 54.840 0.373 0.000 0.816 290 L CB 1.539 43.814 42.059 0.360 0.000 1.287 290 L HN 0.458 nan 8.230 nan 0.000 0.435 291 D N 1.119 121.836 120.400 0.528 0.000 2.443 291 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 291 D C -0.089 176.365 176.300 0.255 0.000 1.097 291 D CA -0.248 53.981 54.000 0.383 0.000 0.865 291 D CB 1.435 42.373 40.800 0.231 0.000 1.034 291 D HN 0.509 nan 8.370 nan 0.000 0.511 292 D N 2.200 122.722 120.400 0.204 0.000 2.350 292 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 292 D C 1.279 177.638 176.300 0.098 0.000 0.968 292 D CA 0.955 55.039 54.000 0.140 0.000 0.894 292 D CB 0.054 40.923 40.800 0.114 0.000 0.909 292 D HN 0.716 nan 8.370 nan 0.000 0.520 293 G N 0.016 108.875 108.800 0.098 0.000 2.796 293 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.226 293 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.226 293 G C -0.660 174.270 174.900 0.050 0.000 1.381 293 G CA -0.262 44.876 45.100 0.064 0.000 0.867 293 G HN 0.309 nan 8.290 nan 0.000 0.552 294 I N -0.481 120.110 120.570 0.035 0.000 2.918 294 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 294 I C 0.715 176.844 176.117 0.020 0.000 1.312 294 I CA 0.136 61.454 61.300 0.029 0.000 1.007 294 I CB 1.719 39.737 38.000 0.030 0.000 1.281 294 I HN 1.492 nan 8.210 nan 0.000 0.440 319 Y N 2.275 122.586 120.300 0.019 0.000 2.853 319 Y HA 0.696 5.246 4.550 -0.000 0.000 0.332 319 Y C 0.082 175.998 175.900 0.027 0.000 1.229 319 Y CA -0.676 57.437 58.100 0.022 0.000 1.177 319 Y CB 1.061 39.535 38.460 0.024 0.000 1.435 319 Y HN 0.497 nan 8.280 nan 0.000 0.659 320 K N 1.015 121.554 120.400 0.232 0.000 2.707 320 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 320 K C -2.116 174.567 176.600 0.138 0.000 1.060 320 K CA -0.334 56.036 56.287 0.138 0.000 0.969 320 K CB 1.306 33.857 32.500 0.085 0.000 1.379 320 K HN 0.648 nan 8.250 nan 0.000 0.409 321 I N 0.667 121.309 120.570 0.121 0.000 2.785 321 I HA 0.677 4.847 4.170 -0.000 0.000 0.302 321 I C -2.468 173.713 176.117 0.107 0.000 1.069 321 I CA -2.458 58.914 61.300 0.120 0.000 1.045 321 I CB 1.970 40.047 38.000 0.128 0.000 1.236 321 I HN 0.391 nan 8.210 nan 0.000 0.429 322 P HA 0.017 nan 4.420 nan 0.000 0.263 322 P C 1.079 178.455 177.300 0.127 0.000 1.195 322 P CA -0.380 62.782 63.100 0.103 0.000 0.762 322 P CB 0.873 32.634 31.700 0.102 0.000 0.799 323 V N 1.019 121.000 119.914 0.112 0.000 2.688 323 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 323 V C 1.440 177.653 176.094 0.199 0.000 1.084 323 V CA 1.748 64.130 62.300 0.136 0.000 1.103 323 V CB -0.942 30.938 31.823 0.095 0.000 0.688 323 V HN 0.394 nan 8.190 nan 0.000 0.480 324 E N 0.492 120.786 120.200 0.157 0.000 2.465 324 E HA 0.482 4.832 4.350 -0.000 0.000 0.191 324 E C 0.914 177.688 176.600 0.291 0.000 1.053 324 E CA 0.483 56.973 56.400 0.150 0.000 0.869 324 E CB 0.106 29.821 29.700 0.024 0.000 0.977 324 E HN 0.883 nan 8.360 nan 0.000 0.483 325 A N 0.562 123.564 122.820 0.303 0.000 2.287 325 A HA 0.305 4.625 4.320 -0.000 0.000 0.273 325 A C -0.049 177.747 177.584 0.353 0.000 1.091 325 A CA 0.040 52.256 52.037 0.297 0.000 0.817 325 A CB 0.318 19.440 19.000 0.204 0.000 1.069 325 A HN 0.332 nan 8.150 nan 0.000 0.492 326 D N -1.584 118.985 120.400 0.282 0.000 2.835 326 D HA -0.146 4.494 4.640 -0.000 0.000 0.230 326 D C -0.937 175.378 176.300 0.025 0.000 1.130 326 D CA 1.270 55.376 54.000 0.177 0.000 0.738 326 D CB -1.558 39.307 40.800 0.108 0.000 1.090 326 D HN 0.354 nan 8.370 nan 0.000 0.433 327 F N 0.215 120.200 119.950 0.058 0.000 2.492 327 F HA 0.594 5.120 4.527 -0.000 0.000 0.327 327 F C 0.415 176.158 175.800 -0.094 0.000 1.079 327 F CA -0.868 57.105 58.000 -0.045 0.000 0.967 327 F CB 1.869 40.878 39.000 0.016 0.000 1.169 327 F HN -0.117 nan 8.300 nan 0.000 0.472 328 L N 4.501 125.656 121.223 -0.113 0.000 2.439 328 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 328 L C -2.013 174.636 176.870 -0.368 0.000 0.972 328 L CA -0.432 54.336 54.840 -0.121 0.000 0.836 328 L CB 1.327 43.315 42.059 -0.118 0.000 1.255 328 L HN 0.455 nan 8.230 nan 0.000 0.404 329 F N 3.946 123.886 119.950 -0.017 0.000 2.402 329 F HA 0.621 5.148 4.527 -0.000 0.000 0.355 329 F C 0.714 176.385 175.800 -0.216 0.000 1.123 329 F CA -0.562 57.336 58.000 -0.169 0.000 1.021 329 F CB 1.956 40.834 39.000 -0.202 0.000 1.160 329 F HN 0.600 nan 8.300 nan 0.000 0.451 330 A N 4.490 127.186 122.820 -0.207 0.000 2.444 330 A HA 0.548 4.867 4.320 -0.000 0.000 0.332 330 A C -1.283 176.251 177.584 -0.085 0.000 1.430 330 A CA -0.405 51.605 52.037 -0.045 0.000 0.975 330 A CB -0.534 18.464 19.000 -0.003 0.000 1.147 330 A HN 0.653 nan 8.150 nan 0.000 0.524 331 Y N 1.326 121.579 120.300 -0.079 0.000 2.299 331 Y HA 0.204 4.754 4.550 -0.000 0.000 0.326 331 Y C 1.930 177.411 175.900 -0.697 0.000 1.164 331 Y CA 0.661 58.610 58.100 -0.253 0.000 1.234 331 Y CB 1.509 39.887 38.460 -0.136 0.000 1.219 331 Y HN 0.791 nan 8.280 nan 0.000 0.497 332 S N -0.326 114.921 115.700 -0.754 0.000 2.402 332 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 332 S C 0.789 175.178 174.600 -0.353 0.000 1.021 332 S CA 1.091 58.641 58.200 -1.084 0.000 0.974 332 S CB -0.090 62.783 63.200 -0.545 0.000 0.800 332 S HN 0.673 nan 8.310 nan 0.000 0.484 333 T N 0.021 114.474 114.554 -0.169 0.000 2.838 333 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 333 T C -0.962 173.687 174.700 -0.086 0.000 1.113 333 T CA -0.642 61.412 62.100 -0.077 0.000 1.008 333 T CB 1.683 70.532 68.868 -0.030 0.000 1.259 333 T HN 0.025 nan 8.240 nan 0.000 0.520 334 V N 3.455 123.317 119.914 -0.087 0.000 2.834 334 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 334 V C -2.060 174.016 176.094 -0.030 0.000 1.066 334 V CA -1.725 60.512 62.300 -0.105 0.000 1.052 334 V CB 1.116 32.831 31.823 -0.180 0.000 1.021 334 V HN 0.794 nan 8.190 nan 0.000 0.480 335 P HA 0.121 nan 4.420 nan 0.000 0.261 335 P C 0.864 178.223 177.300 0.099 0.000 1.173 335 P CA 1.714 64.775 63.100 -0.065 0.000 0.760 335 P CB 0.301 31.942 31.700 -0.099 0.000 0.783 336 G N 0.952 109.775 108.800 0.038 0.000 2.234 336 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 336 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 336 G C -0.108 174.781 174.900 -0.019 0.000 0.987 336 G CA -0.199 44.905 45.100 0.006 0.000 0.625 336 G HN 0.434 nan 8.290 nan 0.000 0.532 337 Y N -0.687 119.609 120.300 -0.006 0.000 2.519 337 Y HA 0.679 5.229 4.550 -0.000 0.000 0.324 337 Y C 0.787 176.719 175.900 0.054 0.000 1.214 337 Y CA -1.153 56.973 58.100 0.045 0.000 1.260 337 Y CB 0.539 39.039 38.460 0.066 0.000 1.311 337 Y HN 0.206 nan 8.280 nan 0.000 0.505 338 Y N -0.157 120.191 120.300 0.081 0.000 2.289 338 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 338 Y C 0.091 175.904 175.900 -0.144 0.000 1.324 338 Y CA 0.007 58.028 58.100 -0.132 0.000 1.478 338 Y CB 0.914 39.190 38.460 -0.307 0.000 1.378 338 Y HN 0.469 nan 8.280 nan 0.000 0.558 339 S N 2.518 117.648 115.700 -0.950 0.000 2.594 339 S HA 0.362 4.831 4.470 -0.000 0.000 0.296 339 S C -1.753 172.238 174.600 -1.015 0.000 1.124 339 S CA -0.629 57.172 58.200 -0.665 0.000 1.011 339 S CB 0.259 63.186 63.200 -0.455 0.000 1.016 339 S HN 0.591 nan 8.310 nan 0.000 0.485 340 W N 4.032 124.878 121.300 -0.757 0.000 2.375 340 W HA 0.712 5.372 4.660 -0.000 0.000 0.336 340 W C 0.742 176.690 176.519 -0.952 0.000 1.160 340 W CA -0.508 56.207 57.345 -1.050 0.000 1.266 340 W CB 0.796 29.010 29.460 -2.078 0.000 1.195 340 W HN 0.718 nan 8.180 nan 0.000 0.599 341 R N 0.077 120.343 120.500 -0.390 0.000 2.663 341 R HA 0.669 5.009 4.340 -0.000 0.000 0.267 341 R C -1.420 174.922 176.300 0.070 0.000 1.038 341 R CA -0.985 55.026 56.100 -0.148 0.000 0.886 341 R CB 1.397 31.628 30.300 -0.115 0.000 1.249 341 R HN 0.367 nan 8.270 nan 0.000 0.463 342 S N 0.971 116.784 115.700 0.189 0.000 2.498 342 S HA 0.393 4.862 4.470 -0.000 0.000 0.317 342 S C -1.736 172.954 174.600 0.149 0.000 1.090 342 S CA -1.427 56.906 58.200 0.222 0.000 1.089 342 S CB 1.863 65.250 63.200 0.312 0.000 0.997 342 S HN 0.650 nan 8.310 nan 0.000 0.470 343 P HA -0.095 nan 4.420 nan 0.000 0.221 343 P C 1.222 178.575 177.300 0.087 0.000 1.141 343 P CA 1.573 64.724 63.100 0.084 0.000 0.794 343 P CB -0.246 31.498 31.700 0.074 0.000 0.764 344 G N 0.499 109.365 108.800 0.109 0.000 2.615 344 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.213 344 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.213 344 G C 1.736 176.701 174.900 0.109 0.000 1.215 344 G CA 0.000 45.160 45.100 0.100 0.000 0.843 344 G HN 0.155 nan 8.290 nan 0.000 0.571 345 R N 0.144 120.732 120.500 0.146 0.000 2.148 345 R HA 0.309 4.649 4.340 -0.000 0.000 0.223 345 R C 1.298 177.698 176.300 0.167 0.000 1.088 345 R CA 0.576 56.773 56.100 0.162 0.000 0.985 345 R CB -0.202 30.228 30.300 0.216 0.000 0.880 345 R HN 0.572 nan 8.270 nan 0.000 0.451 346 G N -0.019 108.883 108.800 0.169 0.000 2.566 346 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.599 346 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.599 346 G C -0.688 174.316 174.900 0.173 0.000 1.292 346 G CA -0.660 44.522 45.100 0.136 0.000 0.922 346 G HN 0.144 nan 8.290 nan 0.000 0.514 347 S N 0.238 116.004 115.700 0.109 0.000 2.558 347 S HA 0.162 4.632 4.470 -0.000 0.000 0.288 347 S C 1.248 175.961 174.600 0.188 0.000 1.318 347 S CA 0.518 58.773 58.200 0.092 0.000 1.056 347 S CB 0.401 63.644 63.200 0.072 0.000 0.853 347 S HN 0.520 nan 8.310 nan 0.000 0.505 348 W N 2.372 123.604 121.300 -0.113 0.000 2.354 348 W HA -0.091 4.568 4.660 -0.000 0.000 0.315 348 W C 2.011 178.286 176.519 -0.407 0.000 1.206 348 W CA 0.033 57.030 57.345 -0.579 0.000 1.290 348 W CB -1.383 27.625 29.460 -0.753 0.000 1.152 348 W HN 0.848 nan 8.180 nan 0.000 0.489 349 F N 0.993 120.938 119.950 -0.009 0.000 2.095 349 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 349 F C 2.140 177.967 175.800 0.045 0.000 1.104 349 F CA 2.041 60.053 58.000 0.020 0.000 1.232 349 F CB -0.885 38.149 39.000 0.056 0.000 0.987 349 F HN -0.297 nan 8.300 nan 0.000 0.475 350 V N 0.437 120.326 119.914 -0.041 0.000 2.358 350 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 350 V C 2.369 178.417 176.094 -0.077 0.000 1.047 350 V CA 2.142 64.364 62.300 -0.130 0.000 1.035 350 V CB -0.936 30.890 31.823 0.006 0.000 0.658 350 V HN 0.398 nan 8.190 nan 0.000 0.452 351 Q N -0.129 119.688 119.800 0.028 0.000 2.061 351 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 351 Q C 2.467 178.525 176.000 0.096 0.000 0.984 351 Q CA 1.949 57.821 55.803 0.114 0.000 0.846 351 Q CB -0.405 28.503 28.738 0.282 0.000 0.902 351 Q HN 0.684 nan 8.270 nan 0.000 0.421 352 A N 0.857 123.713 122.820 0.061 0.000 1.858 352 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 352 A C 2.056 179.618 177.584 -0.037 0.000 1.190 352 A CA 1.290 53.371 52.037 0.073 0.000 0.617 352 A CB -0.855 18.189 19.000 0.073 0.000 0.827 352 A HN 0.359 nan 8.150 nan 0.000 0.443 353 L N 0.052 121.150 121.223 -0.208 0.000 2.021 353 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 353 L C 2.497 179.292 176.870 -0.125 0.000 1.074 353 L CA 2.364 57.063 54.840 -0.236 0.000 0.760 353 L CB -0.944 40.825 42.059 -0.483 0.000 0.889 353 L HN 0.497 nan 8.230 nan 0.000 0.433 354 C N -1.359 117.881 119.300 -0.099 0.000 2.446 354 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 354 C C 2.850 177.820 174.990 -0.033 0.000 1.275 354 C CA 0.966 59.946 59.018 -0.063 0.000 1.727 354 C CB -1.069 26.650 27.740 -0.035 0.000 2.010 354 C HN 0.670 nan 8.230 nan 0.000 0.486 355 S N 1.395 117.098 115.700 0.005 0.000 2.363 355 S HA -0.168 4.302 4.470 -0.000 0.000 0.218 355 S C 1.597 176.216 174.600 0.032 0.000 1.035 355 S CA 1.687 59.905 58.200 0.030 0.000 1.043 355 S CB -0.454 62.789 63.200 0.071 0.000 0.986 355 S HN 0.435 nan 8.310 nan 0.000 0.423 356 I N 1.802 122.401 120.570 0.049 0.000 2.194 356 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 356 I C 2.199 178.357 176.117 0.068 0.000 1.093 356 I CA 1.133 62.484 61.300 0.085 0.000 1.355 356 I CB -0.720 37.325 38.000 0.074 0.000 1.046 356 I HN 0.226 nan 8.210 nan 0.000 0.413 357 L N -0.269 120.953 121.223 -0.002 0.000 2.012 357 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 357 L C 2.556 179.392 176.870 -0.056 0.000 1.073 357 L CA 1.606 56.416 54.840 -0.050 0.000 0.748 357 L CB -0.607 41.344 42.059 -0.181 0.000 0.891 357 L HN 0.318 nan 8.230 nan 0.000 0.431 358 E N -0.417 119.745 120.200 -0.063 0.000 2.085 358 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 358 E C 2.015 178.572 176.600 -0.071 0.000 0.994 358 E CA 1.581 57.940 56.400 -0.069 0.000 0.801 358 E CB 0.020 29.688 29.700 -0.054 0.000 0.743 358 E HN 0.342 nan 8.360 nan 0.000 0.453 359 E N -0.358 119.810 120.200 -0.053 0.000 2.158 359 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 359 E C 0.750 177.133 176.600 -0.361 0.000 0.982 359 E CA 1.250 57.559 56.400 -0.151 0.000 0.823 359 E CB 0.188 29.865 29.700 -0.038 0.000 0.766 359 E HN 0.308 nan 8.360 nan 0.000 0.468 360 H N -2.491 116.587 119.070 0.014 0.000 3.367 360 H HA 0.337 4.893 4.556 -0.000 0.000 0.257 360 H C 1.284 176.646 175.328 0.058 0.000 1.201 360 H CA 0.206 56.276 56.048 0.036 0.000 1.102 360 H CB 0.962 30.749 29.762 0.041 0.000 1.656 360 H HN 0.192 nan 8.280 nan 0.000 0.662 361 G N 1.171 110.041 108.800 0.116 0.000 2.550 361 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 361 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 361 G C 1.401 176.427 174.900 0.209 0.000 1.113 361 G CA 1.036 46.216 45.100 0.134 0.000 0.748 361 G HN 0.303 nan 8.290 nan 0.000 0.585 362 K N -0.087 120.394 120.400 0.135 0.000 2.374 362 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 362 K C 1.076 177.776 176.600 0.167 0.000 1.023 362 K CA 0.804 57.179 56.287 0.147 0.000 1.103 362 K CB 0.501 33.040 32.500 0.066 0.000 0.848 362 K HN 0.532 nan 8.250 nan 0.000 0.528 363 D N -1.178 119.343 120.400 0.203 0.000 2.480 363 D HA 0.048 4.688 4.640 -0.000 0.000 0.243 363 D C 0.273 176.770 176.300 0.330 0.000 1.120 363 D CA -0.188 53.948 54.000 0.225 0.000 0.835 363 D CB 0.297 41.204 40.800 0.179 0.000 1.204 363 D HN -0.090 nan 8.370 nan 0.000 0.513 364 L N 0.919 122.310 121.223 0.280 0.000 2.344 364 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 364 L C 0.512 177.315 176.870 -0.112 0.000 1.035 364 L CA -1.064 53.873 54.840 0.162 0.000 0.807 364 L CB 1.665 43.757 42.059 0.056 0.000 1.237 364 L HN 0.063 nan 8.230 nan 0.000 0.442 365 E N 1.467 121.397 120.200 -0.451 0.000 2.383 365 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 365 E C 0.930 177.272 176.600 -0.429 0.000 1.050 365 E CA -0.209 55.622 56.400 -0.947 0.000 0.896 365 E CB 1.123 30.312 29.700 -0.853 0.000 0.982 365 E HN 0.457 nan 8.360 nan 0.000 0.424 366 I N 4.139 124.451 120.570 -0.430 0.000 2.181 366 I HA -0.325 3.844 4.170 -0.000 0.000 0.247 366 I C 1.781 177.848 176.117 -0.084 0.000 1.081 366 I CA 1.546 62.714 61.300 -0.220 0.000 1.340 366 I CB -0.325 37.535 38.000 -0.234 0.000 1.036 366 I HN 0.587 nan 8.210 nan 0.000 0.417 367 M N -0.555 118.985 119.600 -0.100 0.000 2.319 367 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 367 M C 2.108 178.393 176.300 -0.025 0.000 1.068 367 M CA 1.274 56.554 55.300 -0.034 0.000 1.118 367 M CB -1.024 31.558 32.600 -0.029 0.000 1.395 367 M HN 0.349 nan 8.290 nan 0.000 0.435 368 Q N -0.044 119.718 119.800 -0.064 0.000 2.046 368 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 368 Q C 2.130 178.116 176.000 -0.023 0.000 0.975 368 Q CA 1.205 56.979 55.803 -0.049 0.000 0.836 368 Q CB -0.069 28.625 28.738 -0.073 0.000 0.896 368 Q HN 0.464 nan 8.270 nan 0.000 0.428 369 I N 0.753 121.317 120.570 -0.010 0.000 2.127 369 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 369 I C 2.215 178.376 176.117 0.074 0.000 1.075 369 I CA 1.282 62.606 61.300 0.040 0.000 1.334 369 I CB -0.325 37.725 38.000 0.083 0.000 1.040 369 I HN 0.215 nan 8.210 nan 0.000 0.405 370 L N -0.105 121.177 121.223 0.099 0.000 2.131 370 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 370 L C 2.586 179.526 176.870 0.116 0.000 1.092 370 L CA 1.314 56.242 54.840 0.147 0.000 0.759 370 L CB -0.874 41.285 42.059 0.166 0.000 0.903 370 L HN 0.295 nan 8.230 nan 0.000 0.435 371 T N -0.694 113.901 114.554 0.068 0.000 2.777 371 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 371 T C 2.015 176.740 174.700 0.042 0.000 1.040 371 T CA 1.037 63.168 62.100 0.051 0.000 1.141 371 T CB -0.113 68.769 68.868 0.023 0.000 0.868 371 T HN 0.298 nan 8.240 nan 0.000 0.444 372 R N 0.492 121.008 120.500 0.027 0.000 2.120 372 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 372 R C 2.428 178.751 176.300 0.038 0.000 1.123 372 R CA 0.856 56.964 56.100 0.014 0.000 0.975 372 R CB -0.644 29.653 30.300 -0.004 0.000 0.866 372 R HN 0.262 nan 8.270 nan 0.000 0.446 373 V N 1.710 121.668 119.914 0.074 0.000 2.358 373 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 373 V C 1.829 178.002 176.094 0.131 0.000 1.047 373 V CA 1.598 63.958 62.300 0.101 0.000 1.035 373 V CB -0.529 31.368 31.823 0.124 0.000 0.658 373 V HN 0.312 nan 8.190 nan 0.000 0.452 374 N N 0.493 119.272 118.700 0.133 0.000 2.036 374 N HA -0.219 4.520 4.740 -0.000 0.000 0.195 374 N C 1.706 177.258 175.510 0.071 0.000 1.037 374 N CA 2.091 55.212 53.050 0.120 0.000 0.855 374 N CB -0.526 38.016 38.487 0.092 0.000 1.033 374 N HN 0.585 nan 8.380 nan 0.000 0.423 375 D N 0.069 120.485 120.400 0.027 0.000 2.117 375 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 375 D C 2.045 178.294 176.300 -0.085 0.000 0.987 375 D CA 0.862 54.846 54.000 -0.027 0.000 0.829 375 D CB 0.070 40.841 40.800 -0.048 0.000 0.961 375 D HN 0.044 nan 8.370 nan 0.000 0.460 376 R N 0.108 120.569 120.500 -0.065 0.000 2.080 376 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 376 R C 2.378 178.752 176.300 0.123 0.000 1.137 376 R CA 1.871 57.921 56.100 -0.084 0.000 0.943 376 R CB -1.027 29.309 30.300 0.059 0.000 0.846 376 R HN 0.269 nan 8.270 nan 0.000 0.431 377 V N -0.519 119.510 119.914 0.192 0.000 2.809 377 V HA 0.127 4.247 4.120 -0.000 0.000 0.256 377 V C 1.763 177.970 176.094 0.189 0.000 1.080 377 V CA 1.714 64.158 62.300 0.239 0.000 1.102 377 V CB -0.501 31.389 31.823 0.110 0.000 0.705 377 V HN 0.354 nan 8.190 nan 0.000 0.475 378 A N -0.704 122.179 122.820 0.104 0.000 2.239 378 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 378 A C 1.376 178.979 177.584 0.031 0.000 1.171 378 A CA 0.753 52.828 52.037 0.064 0.000 0.768 378 A CB -1.474 17.548 19.000 0.036 0.000 0.790 378 A HN 0.876 nan 8.150 nan 0.000 0.478 379 H N -2.300 116.721 119.070 -0.082 0.000 2.375 379 H HA -0.232 4.324 4.556 -0.000 0.000 0.333 379 H C -0.318 174.608 175.328 -0.670 0.000 0.933 379 H CA 0.668 56.534 56.048 -0.303 0.000 1.122 379 H CB -0.932 28.639 29.762 -0.318 0.000 1.433 379 H HN 0.611 nan 8.280 nan 0.000 0.440 380 F N -1.871 117.903 119.950 -0.293 0.000 2.824 380 F HA 0.250 4.777 4.527 -0.000 0.000 0.330 380 F C -0.164 175.210 175.800 -0.710 0.000 1.175 380 F CA -1.688 55.878 58.000 -0.723 0.000 0.974 380 F CB 0.321 38.566 39.000 -1.258 0.000 1.430 380 F HN -0.268 nan 8.300 nan 0.000 0.507 381 F N 1.661 121.727 119.950 0.193 0.000 2.116 381 F HA -0.084 4.443 4.527 -0.000 0.000 0.350 381 F C 1.367 177.324 175.800 0.261 0.000 1.045 381 F CA -0.099 58.085 58.000 0.307 0.000 0.835 381 F CB -1.713 37.538 39.000 0.419 0.000 0.725 381 F HN 0.375 nan 8.300 nan 0.000 0.490 382 E N 0.817 120.655 120.200 -0.604 0.000 1.041 382 E HA -0.273 4.077 4.350 -0.000 0.000 0.169 382 E C -0.193 176.324 176.600 -0.138 0.000 0.726 382 E CA 0.391 56.558 56.400 -0.389 0.000 0.364 382 E CB -0.657 28.822 29.700 -0.369 0.000 1.058 382 E HN 0.333 nan 8.360 nan 0.000 0.234 383 K N 1.551 121.879 120.400 -0.120 0.000 2.095 383 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 383 K C 0.326 176.942 176.600 0.026 0.000 0.977 383 K CA -0.747 55.544 56.287 0.008 0.000 0.900 383 K CB 1.382 33.948 32.500 0.111 0.000 1.060 383 K HN 0.082 nan 8.250 nan 0.000 0.449 384 K N 1.054 121.548 120.400 0.158 0.000 2.316 384 K HA 0.419 4.739 4.320 -0.000 0.000 0.234 384 K C -0.659 176.150 176.600 0.349 0.000 1.054 384 K CA -0.770 55.641 56.287 0.207 0.000 0.879 384 K CB 1.821 34.392 32.500 0.119 0.000 1.252 384 K HN 0.570 nan 8.250 nan 0.000 0.471 385 Q N 0.699 120.702 119.800 0.339 0.000 2.386 385 Q HA 0.485 4.825 4.340 -0.000 0.000 0.274 385 Q C -1.913 174.198 176.000 0.185 0.000 1.011 385 Q CA -0.722 55.273 55.803 0.320 0.000 0.867 385 Q CB 2.015 31.076 28.738 0.538 0.000 1.409 385 Q HN 0.478 nan 8.270 nan 0.000 0.395 386 I N 4.242 124.860 120.570 0.080 0.000 2.499 386 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 386 I C -2.746 173.388 176.117 0.028 0.000 1.048 386 I CA -2.245 59.084 61.300 0.047 0.000 1.062 386 I CB 2.038 40.030 38.000 -0.013 0.000 1.238 386 I HN 0.518 nan 8.210 nan 0.000 0.426 387 P HA 0.252 nan 4.420 nan 0.000 0.275 387 P C -1.397 175.917 177.300 0.024 0.000 1.270 387 P CA -0.444 62.671 63.100 0.025 0.000 0.791 387 P CB 0.518 32.296 31.700 0.130 0.000 1.089 388 C N 1.033 120.352 119.300 0.032 0.000 2.446 388 C HA 0.547 5.006 4.460 -0.000 0.000 0.329 388 C C -1.058 174.027 174.990 0.158 0.000 1.166 388 C CA -0.375 58.685 59.018 0.070 0.000 1.341 388 C CB -0.240 27.507 27.740 0.011 0.000 1.970 388 C HN 0.254 nan 8.230 nan 0.000 0.452 389 V N 7.112 127.108 119.914 0.137 0.000 2.398 389 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 389 V C 0.491 176.682 176.094 0.163 0.000 1.026 389 V CA -0.197 62.196 62.300 0.155 0.000 0.868 389 V CB 1.566 33.461 31.823 0.120 0.000 0.982 389 V HN 0.780 nan 8.190 nan 0.000 0.443 390 V N 2.346 122.395 119.914 0.225 0.000 3.604 390 V HA 0.077 4.196 4.120 -0.000 0.000 0.277 390 V C 1.327 177.569 176.094 0.246 0.000 1.399 390 V CA -0.081 62.360 62.300 0.236 0.000 1.034 390 V CB -0.586 31.413 31.823 0.293 0.000 0.824 390 V HN 1.008 nan 8.190 nan 0.000 0.439 391 H N 2.203 121.389 119.070 0.194 0.000 5.564 391 H HA 0.147 4.702 4.556 -0.000 0.000 0.132 391 H C 0.391 175.763 175.328 0.072 0.000 0.463 391 H CA 1.059 57.176 56.048 0.115 0.000 1.272 391 H CB -0.724 29.081 29.762 0.071 0.000 1.393 391 H HN 0.447 nan 8.280 nan 0.000 1.027 392 S N 1.470 117.275 115.700 0.174 0.000 2.602 392 S HA 0.263 4.733 4.470 -0.000 0.000 0.301 392 S C -0.420 174.281 174.600 0.168 0.000 1.091 392 S CA -0.812 57.483 58.200 0.157 0.000 0.895 392 S CB 0.274 63.538 63.200 0.107 0.000 1.090 392 S HN 0.286 nan 8.310 nan 0.000 0.449 393 M N 4.045 123.766 119.600 0.202 0.000 2.502 393 M HA 0.458 4.937 4.480 -0.000 0.000 0.351 393 M C -0.423 176.001 176.300 0.207 0.000 1.118 393 M CA 0.135 55.560 55.300 0.207 0.000 0.952 393 M CB 0.528 33.292 32.600 0.274 0.000 1.424 393 M HN 0.553 nan 8.290 nan 0.000 0.529 394 L N 0.234 121.573 121.223 0.193 0.000 2.467 394 L HA 0.205 4.545 4.340 -0.000 0.000 0.270 394 L C 1.278 178.255 176.870 0.178 0.000 1.205 394 L CA 0.220 55.212 54.840 0.252 0.000 0.828 394 L CB 0.510 42.729 42.059 0.267 0.000 1.101 394 L HN 0.399 nan 8.230 nan 0.000 0.479 395 T N -2.769 111.876 114.554 0.151 0.000 3.040 395 T HA 0.279 4.629 4.350 -0.000 0.000 0.266 395 T C 0.357 174.947 174.700 -0.183 0.000 1.005 395 T CA -0.319 61.783 62.100 0.003 0.000 0.906 395 T CB 0.319 69.208 68.868 0.034 0.000 1.082 395 T HN 0.395 nan 8.240 nan 0.000 0.531 396 K N 0.816 120.983 120.400 -0.387 0.000 2.548 396 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 396 K C -1.003 175.461 176.600 -0.225 0.000 1.006 396 K CA -0.604 55.393 56.287 -0.483 0.000 0.892 396 K CB 2.268 34.161 32.500 -1.013 0.000 1.499 396 K HN 0.179 nan 8.250 nan 0.000 0.433 397 E N 0.807 120.954 120.200 -0.088 0.000 2.383 397 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 397 E C -0.770 175.889 176.600 0.099 0.000 1.050 397 E CA -0.446 55.956 56.400 0.003 0.000 0.896 397 E CB 0.669 30.403 29.700 0.057 0.000 0.982 397 E HN 0.131 nan 8.360 nan 0.000 0.424 398 L N 4.057 125.259 121.223 -0.035 0.000 2.343 398 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 398 L C -1.928 174.709 176.870 -0.387 0.000 0.996 398 L CA -0.429 54.375 54.840 -0.060 0.000 0.831 398 L CB 0.616 42.609 42.059 -0.110 0.000 1.232 398 L HN 0.415 nan 8.230 nan 0.000 0.413 399 Y N 4.621 124.816 120.300 -0.175 0.000 2.350 399 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 399 Y C -0.313 175.471 175.900 -0.194 0.000 0.961 399 Y CA -0.370 57.612 58.100 -0.197 0.000 1.100 399 Y CB 1.556 39.984 38.460 -0.053 0.000 1.179 399 Y HN 0.436 nan 8.280 nan 0.000 0.454 400 F N 2.586 122.624 119.950 0.146 0.000 2.668 400 F HA 0.267 4.794 4.527 -0.000 0.000 0.365 400 F C 0.246 176.061 175.800 0.026 0.000 1.165 400 F CA -0.357 57.665 58.000 0.037 0.000 1.344 400 F CB -0.723 38.270 39.000 -0.012 0.000 1.658 400 F HN 0.330 nan 8.300 nan 0.000 0.620 401 S N -0.951 114.859 115.700 0.183 0.000 2.669 401 S HA 0.402 4.872 4.470 -0.000 0.000 0.304 401 S C -0.877 173.768 174.600 0.076 0.000 1.021 401 S CA -1.343 56.922 58.200 0.108 0.000 0.854 401 S CB 0.809 64.065 63.200 0.093 0.000 1.048 401 S HN 0.109 nan 8.310 nan 0.000 0.452 402 Q N 0.000 119.834 119.800 0.056 0.000 2.315 402 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 402 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 402 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 402 Q HN 0.000 nan 8.270 nan 0.000 0.481