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 1rxh_1_B DATA FIRST_RESID 215 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTR VGHDTFTKVK P 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 215 A HA 0.000 nan 4.320 nan 0.000 0.244 215 A C 0.000 177.373 177.584 -0.351 0.000 1.274 215 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 215 A CB 0.000 18.855 19.000 -0.241 0.000 0.831 216 G N 0.815 109.523 108.800 -0.153 0.000 2.621 216 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.215 216 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.215 216 G C 1.268 176.120 174.900 -0.078 0.000 1.127 216 G CA 1.285 46.383 45.100 -0.004 0.000 0.747 216 G HN 0.781 nan 8.290 nan 0.000 0.561 217 I N 0.670 120.911 120.570 -0.548 0.000 2.113 217 I HA -0.187 3.981 4.170 -0.003 0.000 0.242 217 I C 1.417 177.475 176.117 -0.099 0.000 1.057 217 I CA 1.014 62.056 61.300 -0.431 0.000 1.314 217 I CB -0.925 36.614 38.000 -0.768 0.000 1.022 217 I HN 0.018 nan 8.210 nan 0.000 0.408 218 T N 2.081 116.506 114.554 -0.215 0.000 2.754 218 T HA 0.396 4.745 4.350 -0.003 0.000 0.282 218 T C 0.282 174.867 174.700 -0.192 0.000 0.923 218 T CA 0.501 62.480 62.100 -0.202 0.000 1.164 218 T CB 0.298 69.051 68.868 -0.192 0.000 0.873 218 T HN 0.660 nan 8.240 nan 0.000 0.537 219 G N 2.379 111.028 108.800 -0.252 0.000 2.450 219 G HA2 0.505 4.464 3.960 -0.003 0.000 0.273 219 G HA3 0.505 4.464 3.960 -0.003 0.000 0.273 219 G C -1.235 173.348 174.900 -0.528 0.000 1.221 219 G CA -0.613 44.233 45.100 -0.424 0.000 0.900 219 G HN 0.447 nan 8.290 nan 0.000 0.483 220 T N 0.802 114.946 114.554 -0.684 0.000 2.840 220 T HA 0.591 4.939 4.350 -0.003 0.000 0.287 220 T C -1.362 172.857 174.700 -0.802 0.000 0.991 220 T CA -0.056 61.681 62.100 -0.605 0.000 0.964 220 T CB 0.871 69.490 68.868 -0.415 0.000 0.954 220 T HN 0.399 nan 8.240 nan 0.000 0.438 221 W N 1.882 122.877 121.300 -0.508 0.000 2.804 221 W HA 0.733 5.391 4.660 -0.003 0.000 0.352 221 W C -1.169 175.074 176.519 -0.461 0.000 1.153 221 W CA -0.899 56.309 57.345 -0.230 0.000 1.119 221 W CB 1.038 30.570 29.460 0.119 0.000 1.448 221 W HN 0.516 nan 8.180 nan 0.000 0.600 222 Y N 1.501 122.124 120.300 0.537 0.000 2.330 222 Y HA 0.191 4.739 4.550 -0.003 0.000 0.324 222 Y C 0.067 176.046 175.900 0.131 0.000 1.093 222 Y CA -1.498 56.778 58.100 0.294 0.000 1.103 222 Y CB 0.766 39.309 38.460 0.139 0.000 1.183 222 Y HN 0.376 nan 8.280 nan 0.000 0.433 223 N N 1.117 119.809 118.700 -0.014 0.000 2.408 223 N HA 0.056 4.795 4.740 -0.003 0.000 0.260 223 N C 0.923 176.385 175.510 -0.080 0.000 1.242 223 N CA -0.659 52.142 53.050 -0.416 0.000 0.959 223 N CB 0.656 38.631 38.487 -0.854 0.000 1.201 223 N HN 0.598 nan 8.380 nan 0.000 0.511 224 Q N 0.021 119.771 119.800 -0.084 0.000 2.508 224 Q HA -0.069 4.269 4.340 -0.003 0.000 0.214 224 Q C 0.838 176.838 176.000 0.000 0.000 0.979 224 Q CA 1.315 57.109 55.803 -0.015 0.000 0.911 224 Q CB -0.720 28.010 28.738 -0.014 0.000 0.969 224 Q HN 0.774 nan 8.270 nan 0.000 0.504 225 L N -0.190 121.035 121.223 0.003 0.000 2.592 225 L HA 0.281 4.619 4.340 -0.003 0.000 0.227 225 L C 0.878 177.776 176.870 0.047 0.000 1.127 225 L CA 0.203 55.058 54.840 0.024 0.000 0.884 225 L CB -0.265 41.814 42.059 0.034 0.000 1.065 225 L HN 0.372 nan 8.230 nan 0.000 0.457 226 G N 0.839 109.680 108.800 0.068 0.000 2.272 226 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.280 226 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.280 226 G C 0.065 175.050 174.900 0.141 0.000 1.067 226 G CA 0.309 45.478 45.100 0.114 0.000 0.902 226 G HN 0.307 nan 8.290 nan 0.000 0.500 227 S N -0.433 115.348 115.700 0.135 0.000 2.578 227 S HA 0.757 5.225 4.470 -0.003 0.000 0.283 227 S C 0.512 175.127 174.600 0.025 0.000 1.195 227 S CA -0.167 58.084 58.200 0.085 0.000 1.050 227 S CB 1.536 64.823 63.200 0.146 0.000 1.012 227 S HN 0.449 nan 8.310 nan 0.000 0.511 228 T N 3.082 117.573 114.554 -0.105 0.000 2.829 228 T HA 0.520 4.869 4.350 -0.003 0.000 0.282 228 T C -1.048 173.440 174.700 -0.353 0.000 0.990 228 T CA -0.278 61.705 62.100 -0.193 0.000 1.028 228 T CB 0.426 69.212 68.868 -0.137 0.000 0.951 228 T HN 0.420 nan 8.240 nan 0.000 0.460 229 F N 3.969 123.649 119.950 -0.451 0.000 2.507 229 F HA 0.653 5.179 4.527 -0.002 0.000 0.328 229 F C -1.520 174.114 175.800 -0.278 0.000 1.136 229 F CA -2.001 55.736 58.000 -0.440 0.000 0.930 229 F CB 0.668 39.449 39.000 -0.365 0.000 1.166 229 F HN 0.441 nan 8.300 nan 0.000 0.436 230 I N 8.015 128.330 120.570 -0.424 0.000 2.420 230 I HA 0.375 4.543 4.170 -0.003 0.000 0.282 230 I C -0.816 174.963 176.117 -0.562 0.000 1.019 230 I CA -0.872 60.129 61.300 -0.497 0.000 1.130 230 I CB 1.400 39.237 38.000 -0.272 0.000 1.262 230 I HN 0.391 nan 8.210 nan 0.000 0.454 231 V N 2.578 122.054 119.914 -0.730 0.000 2.975 231 V HA 0.701 4.820 4.120 -0.003 0.000 0.318 231 V C 0.028 175.917 176.094 -0.341 0.000 1.077 231 V CA -0.526 61.434 62.300 -0.567 0.000 1.000 231 V CB 1.843 33.214 31.823 -0.752 0.000 1.066 231 V HN 0.651 nan 8.190 nan 0.000 0.452 232 T N 1.729 116.124 114.554 -0.266 0.000 3.170 232 T HA 0.622 4.971 4.350 -0.003 0.000 0.315 232 T C -0.434 174.163 174.700 -0.172 0.000 0.967 232 T CA -0.030 61.954 62.100 -0.193 0.000 1.024 232 T CB 1.246 70.032 68.868 -0.136 0.000 1.018 232 T HN 1.191 nan 8.240 nan 0.000 0.449 233 A N 2.873 125.567 122.820 -0.209 0.000 2.294 233 A HA 0.728 5.047 4.320 -0.003 0.000 0.316 233 A C 0.901 178.502 177.584 0.028 0.000 1.359 233 A CA -0.452 51.474 52.037 -0.186 0.000 0.956 233 A CB 0.033 18.651 19.000 -0.636 0.000 1.155 233 A HN 0.920 nan 8.150 nan 0.000 0.544 234 G N 0.786 109.659 108.800 0.122 0.000 2.594 234 G HA2 0.434 4.393 3.960 -0.003 0.000 0.243 234 G HA3 0.434 4.393 3.960 -0.003 0.000 0.243 234 G C 1.054 176.051 174.900 0.163 0.000 1.229 234 G CA 0.086 45.249 45.100 0.105 0.000 0.843 234 G HN 1.364 nan 8.290 nan 0.000 0.578 235 A N 0.550 123.422 122.820 0.087 0.000 2.259 235 A HA -0.013 4.305 4.320 -0.003 0.000 0.212 235 A C 1.830 179.421 177.584 0.011 0.000 1.178 235 A CA 1.803 53.880 52.037 0.066 0.000 0.734 235 A CB -0.214 18.807 19.000 0.034 0.000 0.774 235 A HN 0.672 nan 8.150 nan 0.000 0.481 236 D N -2.236 118.167 120.400 0.004 0.000 2.271 236 D HA 0.235 4.874 4.640 -0.003 0.000 0.206 236 D C 1.207 177.431 176.300 -0.126 0.000 0.967 236 D CA 1.057 55.032 54.000 -0.042 0.000 0.867 236 D CB -0.470 40.322 40.800 -0.015 0.000 0.960 236 D HN 0.763 nan 8.370 nan 0.000 0.509 237 G N -0.411 108.283 108.800 -0.177 0.000 2.147 237 G HA2 0.183 4.141 3.960 -0.003 0.000 0.128 237 G HA3 0.183 4.141 3.960 -0.003 0.000 0.128 237 G C 0.048 174.905 174.900 -0.071 0.000 1.026 237 G CA -0.077 44.740 45.100 -0.473 0.000 0.693 237 G HN 0.709 nan 8.290 nan 0.000 0.499 238 A N 0.043 122.947 122.820 0.140 0.000 2.340 238 A HA 0.944 5.262 4.320 -0.003 0.000 0.331 238 A C -0.106 177.598 177.584 0.200 0.000 1.140 238 A CA -0.592 51.543 52.037 0.163 0.000 0.801 238 A CB 1.185 20.234 19.000 0.082 0.000 1.234 238 A HN 0.728 nan 8.150 nan 0.000 0.469 239 L N 1.199 122.505 121.223 0.139 0.000 2.333 239 L HA 0.806 5.145 4.340 -0.003 0.000 0.269 239 L C 0.433 177.316 176.870 0.021 0.000 1.010 239 L CA -0.561 54.304 54.840 0.040 0.000 0.818 239 L CB 2.420 44.494 42.059 0.025 0.000 1.306 239 L HN 0.992 nan 8.230 nan 0.000 0.430 240 T N -1.691 112.841 114.554 -0.036 0.000 2.731 240 T HA 0.913 5.261 4.350 -0.003 0.000 0.300 240 T C -0.212 174.448 174.700 -0.067 0.000 1.283 240 T CA -0.191 61.896 62.100 -0.022 0.000 1.005 240 T CB 2.028 70.887 68.868 -0.015 0.000 1.420 240 T HN 1.197 nan 8.240 nan 0.000 0.503 241 G N 0.101 108.877 108.800 -0.040 0.000 2.318 241 G HA2 0.416 4.374 3.960 -0.003 0.000 0.367 241 G HA3 0.416 4.374 3.960 -0.003 0.000 0.367 241 G C -0.313 174.591 174.900 0.006 0.000 1.260 241 G CA 0.379 45.442 45.100 -0.062 0.000 1.055 241 G HN 2.052 nan 8.290 nan 0.000 0.484 242 T N -2.966 111.595 114.554 0.011 0.000 2.888 242 T HA 0.761 5.109 4.350 -0.003 0.000 0.288 242 T C -1.256 173.574 174.700 0.215 0.000 1.063 242 T CA -0.600 61.565 62.100 0.107 0.000 1.010 242 T CB 2.585 71.496 68.868 0.072 0.000 1.214 242 T HN 1.787 nan 8.240 nan 0.000 0.533 243 Y N -0.332 120.068 120.300 0.167 0.000 2.441 243 Y HA 0.540 5.088 4.550 -0.003 0.000 0.334 243 Y C -0.948 175.157 175.900 0.342 0.000 1.061 243 Y CA -0.722 57.511 58.100 0.222 0.000 1.032 243 Y CB 2.026 40.576 38.460 0.150 0.000 1.266 243 Y HN 0.926 nan 8.280 nan 0.000 0.441 244 E N 4.464 124.716 120.200 0.086 0.000 2.331 244 E HA 0.275 4.623 4.350 -0.003 0.000 0.243 244 E C -1.101 175.624 176.600 0.208 0.000 0.925 244 E CA -0.338 56.217 56.400 0.259 0.000 0.760 244 E CB 1.118 30.889 29.700 0.118 0.000 1.254 244 E HN 0.592 nan 8.360 nan 0.000 0.419 245 S N 2.394 118.363 115.700 0.447 0.000 2.579 245 S HA 0.306 4.774 4.470 -0.003 0.000 0.275 245 S C 0.797 175.482 174.600 0.142 0.000 1.345 245 S CA 0.468 58.858 58.200 0.317 0.000 1.031 245 S CB 1.340 64.641 63.200 0.167 0.000 0.892 245 S HN 0.585 nan 8.310 nan 0.000 0.529 246 A N 2.971 125.845 122.820 0.090 0.000 2.303 246 A HA 0.459 4.777 4.320 -0.003 0.000 0.217 246 A C 0.536 178.123 177.584 0.004 0.000 1.205 246 A CA 0.426 52.491 52.037 0.047 0.000 0.875 246 A CB -0.219 18.811 19.000 0.050 0.000 0.910 246 A HN 1.297 nan 8.150 nan 0.000 0.501 247 V N -4.437 115.459 119.914 -0.031 0.000 3.001 247 V HA 0.910 5.029 4.120 -0.003 0.000 0.314 247 V C 0.245 176.236 176.094 -0.172 0.000 1.099 247 V CA -0.214 62.038 62.300 -0.080 0.000 0.989 247 V CB 0.774 32.551 31.823 -0.076 0.000 1.040 247 V HN 1.881 nan 8.190 nan 0.000 0.434 248 G N 2.208 110.908 108.800 -0.168 0.000 2.698 248 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.225 248 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.225 248 G C -0.301 174.470 174.900 -0.214 0.000 1.345 248 G CA 0.092 45.047 45.100 -0.241 0.000 0.871 248 G HN 1.632 nan 8.290 nan 0.000 0.540 249 N N 1.371 119.921 118.700 -0.249 0.000 3.103 249 N HA 0.552 5.290 4.740 -0.003 0.000 0.305 249 N C 0.254 175.676 175.510 -0.148 0.000 1.232 249 N CA 1.070 54.033 53.050 -0.146 0.000 1.190 249 N CB -0.599 37.820 38.487 -0.114 0.000 1.461 249 N HN 1.284 nan 8.380 nan 0.000 0.538 250 A N 1.037 123.805 122.820 -0.086 0.000 2.515 250 A HA 0.767 5.086 4.320 -0.003 0.000 0.296 250 A C -0.910 176.806 177.584 0.219 0.000 1.094 250 A CA -0.685 51.406 52.037 0.090 0.000 0.718 250 A CB 1.588 20.488 19.000 -0.167 0.000 1.307 250 A HN 0.409 nan 8.150 nan 0.000 0.408 251 E N 0.751 121.199 120.200 0.413 0.000 2.879 251 E HA 0.461 4.810 4.350 -0.003 0.000 0.345 251 E C -0.606 176.005 176.600 0.017 0.000 0.955 251 E CA 0.501 56.978 56.400 0.128 0.000 0.801 251 E CB 0.966 30.676 29.700 0.016 0.000 1.324 251 E HN 1.919 nan 8.360 nan 0.000 0.417 252 S N 2.120 117.796 115.700 -0.041 0.000 3.953 252 S HA -0.169 4.300 4.470 -0.003 0.000 0.640 252 S C -0.809 173.807 174.600 0.027 0.000 1.705 252 S CA 0.320 58.462 58.200 -0.098 0.000 1.870 252 S CB -0.093 62.963 63.200 -0.239 0.000 0.327 252 S HN 0.649 nan 8.310 nan 0.000 1.793 253 R N 0.637 121.139 120.500 0.003 0.000 2.340 253 R HA 0.522 4.860 4.340 -0.003 0.000 0.300 253 R C -0.938 175.336 176.300 -0.044 0.000 1.069 253 R CA 0.002 56.146 56.100 0.073 0.000 0.984 253 R CB 0.378 30.715 30.300 0.062 0.000 1.003 253 R HN 0.424 nan 8.270 nan 0.000 0.459 254 Y N 0.619 121.041 120.300 0.204 0.000 2.446 254 Y HA 0.313 4.861 4.550 -0.002 0.000 0.338 254 Y C 0.361 176.325 175.900 0.106 0.000 1.055 254 Y CA -0.948 57.247 58.100 0.158 0.000 1.101 254 Y CB 1.396 39.957 38.460 0.168 0.000 1.221 254 Y HN 0.208 nan 8.280 nan 0.000 0.460 255 V N 4.106 124.131 119.914 0.186 0.000 2.834 255 V HA 0.322 4.440 4.120 -0.003 0.000 0.301 255 V C -0.463 175.702 176.094 0.118 0.000 1.066 255 V CA -0.414 61.959 62.300 0.121 0.000 1.052 255 V CB 1.134 33.003 31.823 0.075 0.000 1.021 255 V HN 0.574 nan 8.190 nan 0.000 0.480 256 L N 2.076 123.370 121.223 0.117 0.000 2.431 256 L HA 0.837 5.175 4.340 -0.003 0.000 0.266 256 L C -0.600 176.346 176.870 0.128 0.000 0.978 256 L CA -0.125 54.806 54.840 0.152 0.000 0.822 256 L CB 2.194 44.389 42.059 0.227 0.000 1.310 256 L HN 0.450 nan 8.230 nan 0.000 0.409 257 T N 2.212 116.858 114.554 0.153 0.000 2.840 257 T HA 0.880 5.229 4.350 -0.003 0.000 0.287 257 T C -0.228 174.584 174.700 0.187 0.000 0.991 257 T CA -0.006 62.171 62.100 0.128 0.000 0.964 257 T CB 1.184 70.104 68.868 0.087 0.000 0.954 257 T HN 1.182 nan 8.240 nan 0.000 0.438 258 G N 2.941 111.848 108.800 0.178 0.000 2.766 258 G HA2 0.780 4.739 3.960 -0.003 0.000 0.288 258 G HA3 0.780 4.739 3.960 -0.003 0.000 0.288 258 G C -1.661 173.350 174.900 0.185 0.000 1.408 258 G CA -0.745 44.493 45.100 0.229 0.000 0.852 258 G HN 0.523 nan 8.290 nan 0.000 0.487 259 R N -0.958 119.664 120.500 0.203 0.000 2.744 259 R HA 0.591 4.929 4.340 -0.003 0.000 0.279 259 R C -1.629 174.813 176.300 0.237 0.000 0.977 259 R CA -0.720 55.479 56.100 0.166 0.000 0.906 259 R CB 1.763 32.117 30.300 0.089 0.000 1.197 259 R HN 0.836 nan 8.270 nan 0.000 0.463 260 Y N -2.094 118.235 120.300 0.050 0.000 2.609 260 Y HA 0.393 4.941 4.550 -0.003 0.000 0.336 260 Y C -0.962 174.957 175.900 0.031 0.000 1.129 260 Y CA -1.356 56.772 58.100 0.046 0.000 1.040 260 Y CB 1.297 39.769 38.460 0.020 0.000 1.310 260 Y HN 0.383 nan 8.280 nan 0.000 0.460 261 D N 1.921 122.276 120.400 -0.075 0.000 2.342 261 D HA 0.103 4.741 4.640 -0.003 0.000 0.260 261 D C 0.911 177.038 176.300 -0.287 0.000 1.278 261 D CA 0.830 54.736 54.000 -0.156 0.000 0.910 261 D CB 1.168 41.986 40.800 0.030 0.000 1.079 261 D HN 0.723 nan 8.370 nan 0.000 0.496 262 S N 2.588 118.013 115.700 -0.459 0.000 2.428 262 S HA -0.003 4.466 4.470 -0.003 0.000 0.230 262 S C 1.075 175.639 174.600 -0.061 0.000 1.014 262 S CA 0.176 58.194 58.200 -0.302 0.000 0.957 262 S CB 0.325 63.354 63.200 -0.286 0.000 0.784 262 S HN 0.442 nan 8.310 nan 0.000 0.499 263 A N 3.305 126.093 122.820 -0.053 0.000 3.047 263 A HA 0.576 4.894 4.320 -0.003 0.000 0.337 263 A C -2.479 175.118 177.584 0.023 0.000 1.143 263 A CA -1.656 50.380 52.037 -0.002 0.000 0.905 263 A CB 0.189 19.182 19.000 -0.012 0.000 1.088 263 A HN 0.363 nan 8.150 nan 0.000 0.488 264 P HA 0.334 nan 4.420 nan 0.000 0.272 264 P C 0.323 177.659 177.300 0.059 0.000 1.223 264 P CA 0.017 63.161 63.100 0.072 0.000 0.784 264 P CB 0.993 32.763 31.700 0.117 0.000 0.923 265 A N 2.287 125.139 122.820 0.054 0.000 2.555 265 A HA 0.155 4.473 4.320 -0.003 0.000 0.233 265 A C 1.447 179.059 177.584 0.047 0.000 1.060 265 A CA 0.716 52.779 52.037 0.043 0.000 0.759 265 A CB -0.642 18.383 19.000 0.040 0.000 0.995 265 A HN 0.673 nan 8.150 nan 0.000 0.506 266 T N -0.987 113.590 114.554 0.039 0.000 3.086 266 T HA 0.091 4.439 4.350 -0.003 0.000 0.250 266 T C 0.635 175.357 174.700 0.035 0.000 1.074 266 T CA 0.497 62.620 62.100 0.039 0.000 0.988 266 T CB -0.452 68.436 68.868 0.034 0.000 0.988 266 T HN 0.808 nan 8.240 nan 0.000 0.530 267 D N 2.367 122.786 120.400 0.032 0.000 1.889 267 D HA 0.169 4.807 4.640 -0.003 0.000 0.278 267 D C 2.023 178.341 176.300 0.031 0.000 1.077 267 D CA 0.677 54.694 54.000 0.028 0.000 0.968 267 D CB -0.777 40.038 40.800 0.025 0.000 1.201 267 D HN 0.166 nan 8.370 nan 0.000 0.448 268 G N -1.190 107.628 108.800 0.029 0.000 2.447 268 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.211 268 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.211 268 G C 0.310 175.231 174.900 0.036 0.000 1.184 268 G CA 0.566 45.683 45.100 0.030 0.000 0.813 268 G HN 0.533 nan 8.290 nan 0.000 0.540 269 S N 0.692 116.414 115.700 0.036 0.000 3.722 269 S HA 0.104 4.573 4.470 -0.003 0.000 0.446 269 S C 0.908 175.542 174.600 0.057 0.000 1.120 269 S CA 0.287 58.514 58.200 0.044 0.000 0.854 269 S CB -0.109 63.118 63.200 0.045 0.000 0.669 269 S HN 0.715 nan 8.310 nan 0.000 0.454 270 G N 2.621 111.455 108.800 0.058 0.000 2.507 270 G HA2 0.458 4.417 3.960 -0.003 0.000 0.271 270 G HA3 0.458 4.417 3.960 -0.003 0.000 0.271 270 G C -0.179 174.790 174.900 0.116 0.000 1.189 270 G CA -0.733 44.411 45.100 0.074 0.000 0.859 270 G HN 0.662 nan 8.290 nan 0.000 0.542 271 T N 0.931 115.592 114.554 0.178 0.000 2.851 271 T HA 0.483 4.831 4.350 -0.003 0.000 0.298 271 T C 0.713 175.538 174.700 0.209 0.000 0.977 271 T CA 0.154 62.385 62.100 0.217 0.000 1.126 271 T CB 1.202 70.256 68.868 0.311 0.000 0.916 271 T HN 0.797 nan 8.240 nan 0.000 0.529 272 A N 3.440 126.365 122.820 0.176 0.000 2.302 272 A HA 0.793 5.112 4.320 -0.003 0.000 0.285 272 A C -0.396 177.314 177.584 0.210 0.000 1.105 272 A CA -0.630 51.506 52.037 0.165 0.000 0.816 272 A CB -0.004 19.067 19.000 0.118 0.000 1.067 272 A HN 0.816 nan 8.150 nan 0.000 0.489 273 L N -1.707 119.645 121.223 0.216 0.000 2.838 273 L HA 0.989 5.327 4.340 -0.003 0.000 0.266 273 L C -0.205 176.839 176.870 0.291 0.000 1.040 273 L CA -0.040 54.962 54.840 0.270 0.000 0.906 273 L CB 1.120 43.348 42.059 0.282 0.000 1.501 273 L HN 1.297 nan 8.230 nan 0.000 0.407 274 G N -1.308 107.709 108.800 0.362 0.000 2.646 274 G HA2 0.710 4.669 3.960 -0.003 0.000 0.291 274 G HA3 0.710 4.669 3.960 -0.003 0.000 0.291 274 G C -2.498 172.701 174.900 0.498 0.000 1.445 274 G CA -0.028 45.266 45.100 0.323 0.000 0.814 274 G HN 1.731 nan 8.290 nan 0.000 0.495 275 W N -0.739 120.621 121.300 0.100 0.000 3.173 275 W HA 0.708 5.366 4.660 -0.002 0.000 0.313 275 W C -1.372 175.229 176.519 0.137 0.000 1.228 275 W CA -1.068 56.328 57.345 0.085 0.000 1.185 275 W CB 0.720 30.200 29.460 0.033 0.000 1.390 275 W HN 0.630 nan 8.180 nan 0.000 0.568 276 T N 1.978 116.683 114.554 0.252 0.000 2.887 276 T HA 0.666 5.014 4.350 -0.003 0.000 0.288 276 T C -1.489 173.260 174.700 0.082 0.000 1.021 276 T CA -0.695 61.447 62.100 0.070 0.000 1.000 276 T CB 1.946 70.814 68.868 0.001 0.000 1.034 276 T HN 0.477 nan 8.240 nan 0.000 0.467 277 V N 2.161 122.000 119.914 -0.126 0.000 2.482 277 V HA 0.673 4.792 4.120 -0.003 0.000 0.295 277 V C -0.070 175.602 176.094 -0.703 0.000 1.026 277 V CA -1.019 61.052 62.300 -0.382 0.000 0.856 277 V CB 1.465 32.879 31.823 -0.683 0.000 1.001 277 V HN 1.107 nan 8.190 nan 0.000 0.424 278 A N 4.243 126.822 122.820 -0.401 0.000 2.309 278 A HA 0.480 4.798 4.320 -0.003 0.000 0.290 278 A C -0.254 177.169 177.584 -0.268 0.000 1.206 278 A CA -0.355 51.511 52.037 -0.285 0.000 0.850 278 A CB 0.062 19.018 19.000 -0.072 0.000 1.118 278 A HN 0.948 nan 8.150 nan 0.000 0.523 279 W N 2.732 124.012 121.300 -0.034 0.000 1.670 279 W HA 0.272 4.931 4.660 -0.003 0.000 0.472 279 W C 0.849 177.458 176.519 0.151 0.000 0.610 279 W CA 0.130 57.400 57.345 -0.125 0.000 2.501 279 W CB -0.049 29.256 29.460 -0.258 0.000 0.976 279 W HN 0.630 nan 8.180 nan 0.000 0.424 280 K N 2.381 123.060 120.400 0.465 0.000 2.468 280 K HA 0.309 4.627 4.320 -0.003 0.000 0.252 280 K C -0.405 176.362 176.600 0.279 0.000 0.932 280 K CA -0.516 55.979 56.287 0.347 0.000 0.794 280 K CB 1.109 33.698 32.500 0.149 0.000 1.241 280 K HN 0.168 nan 8.250 nan 0.000 0.428 281 N N 1.291 120.071 118.700 0.135 0.000 3.667 281 N HA 0.162 4.901 4.740 -0.003 0.000 0.347 281 N C -0.382 175.109 175.510 -0.032 0.000 1.550 281 N CA -0.582 52.457 53.050 -0.019 0.000 0.731 281 N CB -0.027 38.313 38.487 -0.244 0.000 2.741 281 N HN 0.417 nan 8.380 nan 0.000 0.555 282 N N -1.619 117.026 118.700 -0.090 0.000 2.415 282 N HA 0.093 4.831 4.740 -0.003 0.000 0.176 282 N C 0.413 175.787 175.510 -0.228 0.000 1.042 282 N CA 0.619 53.571 53.050 -0.165 0.000 0.902 282 N CB 0.027 38.369 38.487 -0.242 0.000 0.986 282 N HN 0.386 nan 8.380 nan 0.000 0.447 283 Y N 0.582 120.840 120.300 -0.069 0.000 2.397 283 Y HA 0.222 4.770 4.550 -0.003 0.000 0.292 283 Y C 0.777 176.687 175.900 0.016 0.000 1.115 283 Y CA 0.651 58.732 58.100 -0.033 0.000 1.208 283 Y CB 0.555 38.982 38.460 -0.055 0.000 1.046 283 Y HN -0.181 nan 8.280 nan 0.000 0.552 284 R N -1.079 119.534 120.500 0.189 0.000 2.728 284 R HA 0.274 4.612 4.340 -0.003 0.000 0.274 284 R C -1.737 174.671 176.300 0.181 0.000 1.030 284 R CA -0.939 55.269 56.100 0.181 0.000 0.876 284 R CB 1.083 31.523 30.300 0.235 0.000 1.259 284 R HN -0.203 nan 8.270 nan 0.000 0.468 285 N N 0.222 118.969 118.700 0.079 0.000 2.558 285 N HA 0.307 5.046 4.740 -0.003 0.000 0.285 285 N C -1.004 174.396 175.510 -0.182 0.000 1.112 285 N CA -0.126 52.897 53.050 -0.047 0.000 0.857 285 N CB 2.118 40.501 38.487 -0.174 0.000 1.376 285 N HN 0.746 nan 8.380 nan 0.000 0.526 286 A N 2.242 125.025 122.820 -0.062 0.000 2.308 286 A HA 0.151 4.470 4.320 -0.003 0.000 0.217 286 A C -0.009 177.578 177.584 0.004 0.000 1.216 286 A CA 0.021 52.030 52.037 -0.047 0.000 0.864 286 A CB -0.439 18.544 19.000 -0.027 0.000 0.902 286 A HN 0.778 nan 8.150 nan 0.000 0.499 287 H N 0.697 119.836 119.070 0.114 0.000 2.514 287 H HA -0.142 4.413 4.556 -0.003 0.000 0.318 287 H C 0.088 175.464 175.328 0.080 0.000 0.994 287 H CA 0.968 57.066 56.048 0.083 0.000 1.056 287 H CB -1.836 27.955 29.762 0.048 0.000 1.621 287 H HN 0.913 nan 8.280 nan 0.000 0.360 288 S N -1.547 114.275 115.700 0.204 0.000 2.645 288 S HA 0.833 5.301 4.470 -0.003 0.000 0.268 288 S C -1.062 173.685 174.600 0.245 0.000 1.110 288 S CA -0.581 57.739 58.200 0.199 0.000 0.823 288 S CB 2.216 65.525 63.200 0.182 0.000 1.091 288 S HN 1.156 nan 8.310 nan 0.000 0.466 289 A N 0.434 123.344 122.820 0.151 0.000 2.594 289 A HA 0.895 5.213 4.320 -0.003 0.000 0.295 289 A C -0.722 176.803 177.584 -0.099 0.000 1.071 289 A CA -0.736 51.251 52.037 -0.084 0.000 0.685 289 A CB 1.742 20.672 19.000 -0.117 0.000 1.285 289 A HN 1.045 nan 8.150 nan 0.000 0.405 290 T N 1.803 116.161 114.554 -0.328 0.000 2.841 290 T HA 0.699 5.047 4.350 -0.003 0.000 0.283 290 T C -0.290 174.020 174.700 -0.650 0.000 1.000 290 T CA -0.138 61.652 62.100 -0.517 0.000 0.977 290 T CB 1.483 69.802 68.868 -0.915 0.000 0.979 290 T HN 1.048 nan 8.240 nan 0.000 0.446 291 T N 0.393 114.610 114.554 -0.561 0.000 2.786 291 T HA 0.539 4.888 4.350 -0.003 0.000 0.283 291 T C -0.773 173.589 174.700 -0.562 0.000 0.992 291 T CA -0.848 60.994 62.100 -0.430 0.000 0.954 291 T CB 0.807 69.547 68.868 -0.213 0.000 0.934 291 T HN 0.507 nan 8.240 nan 0.000 0.440 292 W N 2.077 122.912 121.300 -0.775 0.000 2.417 292 W HA 0.595 5.254 4.660 -0.002 0.000 0.317 292 W C 0.264 176.422 176.519 -0.601 0.000 1.121 292 W CA -0.731 56.079 57.345 -0.891 0.000 1.208 292 W CB 1.978 30.122 29.460 -2.192 0.000 1.253 292 W HN 0.722 nan 8.180 nan 0.000 0.533 293 S N 1.869 117.514 115.700 -0.091 0.000 2.619 293 S HA 0.825 5.293 4.470 -0.003 0.000 0.280 293 S C -0.289 174.362 174.600 0.085 0.000 1.150 293 S CA 0.079 58.284 58.200 0.007 0.000 0.978 293 S CB 1.270 64.463 63.200 -0.011 0.000 1.041 293 S HN 0.788 nan 8.310 nan 0.000 0.485 294 G N 2.922 111.806 108.800 0.140 0.000 2.393 294 G HA2 0.472 4.431 3.960 -0.003 0.000 0.264 294 G HA3 0.472 4.431 3.960 -0.003 0.000 0.264 294 G C -2.108 172.894 174.900 0.168 0.000 1.221 294 G CA -0.578 44.616 45.100 0.156 0.000 0.912 294 G HN 0.911 nan 8.290 nan 0.000 0.483 295 Q N -1.016 118.881 119.800 0.162 0.000 2.372 295 Q HA 0.632 4.970 4.340 -0.003 0.000 0.273 295 Q C -1.743 174.354 176.000 0.161 0.000 1.078 295 Q CA -1.044 54.855 55.803 0.159 0.000 0.806 295 Q CB 2.808 31.617 28.738 0.117 0.000 1.332 295 Q HN 0.662 nan 8.270 nan 0.000 0.435 296 Y N 1.928 122.251 120.300 0.038 0.000 2.335 296 Y HA 0.448 4.997 4.550 -0.002 0.000 0.331 296 Y C -1.272 174.650 175.900 0.036 0.000 1.094 296 Y CA -0.402 57.687 58.100 -0.019 0.000 1.253 296 Y CB 1.094 39.527 38.460 -0.045 0.000 1.203 296 Y HN 0.473 nan 8.280 nan 0.000 0.508 297 V N 7.164 126.772 119.914 -0.510 0.000 2.380 297 V HA 0.520 4.638 4.120 -0.003 0.000 0.286 297 V C 0.512 176.272 176.094 -0.556 0.000 1.015 297 V CA -0.572 61.496 62.300 -0.385 0.000 0.834 297 V CB 0.862 32.604 31.823 -0.134 0.000 1.009 297 V HN 1.061 nan 8.190 nan 0.000 0.428 298 G N 2.143 110.626 108.800 -0.527 0.000 2.504 298 G HA2 0.789 4.747 3.960 -0.003 0.000 0.288 298 G HA3 0.789 4.747 3.960 -0.003 0.000 0.288 298 G C 0.262 175.114 174.900 -0.081 0.000 1.182 298 G CA 0.305 45.233 45.100 -0.287 0.000 0.894 298 G HN 1.295 nan 8.290 nan 0.000 0.521 299 G N -1.063 107.730 108.800 -0.011 0.000 2.513 299 G HA2 0.538 4.496 3.960 -0.003 0.000 0.182 299 G HA3 0.538 4.496 3.960 -0.003 0.000 0.182 299 G C 0.893 175.811 174.900 0.030 0.000 1.190 299 G CA 0.628 45.735 45.100 0.013 0.000 0.987 299 G HN 1.344 nan 8.290 nan 0.000 0.479 300 A N -0.095 122.742 122.820 0.028 0.000 1.824 300 A HA 0.333 4.652 4.320 -0.003 0.000 0.215 300 A C 0.908 178.517 177.584 0.042 0.000 1.209 300 A CA 2.312 54.368 52.037 0.031 0.000 0.614 300 A CB -0.804 18.212 19.000 0.026 0.000 0.852 300 A HN 0.739 nan 8.150 nan 0.000 0.447 301 E N 0.050 120.278 120.200 0.048 0.000 2.200 301 E HA 0.590 4.939 4.350 -0.003 0.000 0.283 301 E C -0.496 176.158 176.600 0.092 0.000 1.015 301 E CA 0.199 56.641 56.400 0.071 0.000 0.819 301 E CB 1.035 30.778 29.700 0.072 0.000 1.081 301 E HN 0.467 nan 8.360 nan 0.000 0.397 302 A N 4.430 127.340 122.820 0.150 0.000 2.269 302 A HA 0.506 4.825 4.320 -0.003 0.000 0.302 302 A C -0.124 177.676 177.584 0.359 0.000 1.266 302 A CA -0.753 51.407 52.037 0.206 0.000 0.894 302 A CB 0.213 19.425 19.000 0.353 0.000 1.147 302 A HN 0.522 nan 8.150 nan 0.000 0.537 303 R N 3.195 123.788 120.500 0.155 0.000 2.670 303 R HA 0.650 4.988 4.340 -0.003 0.000 0.289 303 R C -2.022 174.293 176.300 0.025 0.000 0.965 303 R CA -0.632 55.583 56.100 0.192 0.000 0.899 303 R CB 0.944 31.337 30.300 0.156 0.000 1.173 303 R HN 0.504 nan 8.270 nan 0.000 0.456 304 I N 3.181 123.779 120.570 0.048 0.000 2.382 304 I HA 0.282 4.450 4.170 -0.003 0.000 0.285 304 I C -0.422 175.838 176.117 0.238 0.000 1.007 304 I CA -0.646 60.666 61.300 0.019 0.000 1.142 304 I CB 1.473 39.321 38.000 -0.253 0.000 1.289 304 I HN 0.562 nan 8.210 nan 0.000 0.453 305 N N 4.920 123.741 118.700 0.201 0.000 2.414 305 N HA 0.413 5.151 4.740 -0.003 0.000 0.256 305 N C -0.369 175.302 175.510 0.268 0.000 1.029 305 N CA -0.373 52.821 53.050 0.240 0.000 0.948 305 N CB 1.315 39.895 38.487 0.155 0.000 1.102 305 N HN 0.583 nan 8.380 nan 0.000 0.496 306 T N -0.681 114.090 114.554 0.361 0.000 2.887 306 T HA 0.381 4.730 4.350 -0.003 0.000 0.292 306 T C -0.955 173.927 174.700 0.303 0.000 1.087 306 T CA -0.913 61.388 62.100 0.336 0.000 1.009 306 T CB 2.066 71.199 68.868 0.442 0.000 1.203 306 T HN 0.190 nan 8.240 nan 0.000 0.518 307 Q N 0.693 120.599 119.800 0.177 0.000 2.399 307 Q HA 0.530 4.868 4.340 -0.003 0.000 0.276 307 Q C -1.204 174.785 176.000 -0.018 0.000 1.098 307 Q CA -0.854 54.959 55.803 0.016 0.000 0.827 307 Q CB 2.721 31.424 28.738 -0.058 0.000 1.386 307 Q HN 0.893 nan 8.270 nan 0.000 0.443 308 W N 1.034 122.240 121.300 -0.157 0.000 3.167 308 W HA 0.626 5.285 4.660 -0.002 0.000 0.324 308 W C -2.157 174.173 176.519 -0.314 0.000 1.230 308 W CA -0.885 56.230 57.345 -0.384 0.000 1.184 308 W CB 0.652 29.648 29.460 -0.773 0.000 1.414 308 W HN 0.419 nan 8.180 nan 0.000 0.551 309 L N 3.825 125.031 121.223 -0.028 0.000 2.343 309 L HA 0.470 4.808 4.340 -0.003 0.000 0.278 309 L C -0.455 176.438 176.870 0.039 0.000 0.996 309 L CA -0.865 53.960 54.840 -0.025 0.000 0.831 309 L CB 1.933 43.938 42.059 -0.091 0.000 1.232 309 L HN 0.421 nan 8.230 nan 0.000 0.413 310 L N 3.589 124.917 121.223 0.175 0.000 2.276 310 L HA 0.520 4.858 4.340 -0.003 0.000 0.286 310 L C -0.704 176.194 176.870 0.047 0.000 1.024 310 L CA 0.010 54.907 54.840 0.095 0.000 0.826 310 L CB 1.419 43.564 42.059 0.143 0.000 1.211 310 L HN 0.533 nan 8.230 nan 0.000 0.422 311 T N 2.783 117.348 114.554 0.017 0.000 2.772 311 T HA 0.351 4.699 4.350 -0.003 0.000 0.288 311 T C -0.125 174.589 174.700 0.023 0.000 0.994 311 T CA -0.488 61.613 62.100 0.003 0.000 0.951 311 T CB 1.249 70.109 68.868 -0.013 0.000 0.933 311 T HN 0.706 nan 8.240 nan 0.000 0.447 312 S N 2.196 117.900 115.700 0.007 0.000 2.541 312 S HA 0.706 5.175 4.470 -0.003 0.000 0.283 312 S C 0.687 175.295 174.600 0.014 0.000 1.196 312 S CA -1.044 57.173 58.200 0.028 0.000 1.062 312 S CB 1.391 64.596 63.200 0.007 0.000 1.009 312 S HN 0.811 nan 8.310 nan 0.000 0.502 313 G N 1.509 110.335 108.800 0.043 0.000 2.441 313 G HA2 0.477 4.435 3.960 -0.003 0.000 0.243 313 G HA3 0.477 4.435 3.960 -0.003 0.000 0.243 313 G C 0.096 174.984 174.900 -0.020 0.000 1.281 313 G CA 0.160 45.267 45.100 0.012 0.000 0.854 313 G HN 1.211 nan 8.290 nan 0.000 0.560 314 T N -1.898 112.636 114.554 -0.033 0.000 2.731 314 T HA 0.706 5.054 4.350 -0.003 0.000 0.300 314 T C 0.112 174.793 174.700 -0.032 0.000 1.283 314 T CA -0.183 61.891 62.100 -0.044 0.000 1.005 314 T CB 1.321 70.150 68.868 -0.065 0.000 1.420 314 T HN 0.939 nan 8.240 nan 0.000 0.503 315 T N -0.621 113.917 114.554 -0.026 0.000 2.902 315 T HA 0.444 4.792 4.350 -0.003 0.000 0.280 315 T C 1.169 175.877 174.700 0.012 0.000 0.992 315 T CA -0.673 61.422 62.100 -0.007 0.000 1.015 315 T CB 0.956 69.823 68.868 -0.002 0.000 1.044 315 T HN 0.647 nan 8.240 nan 0.000 0.520 316 E N 1.554 121.770 120.200 0.026 0.000 2.082 316 E HA -0.292 4.057 4.350 -0.003 0.000 0.215 316 E C 2.425 179.081 176.600 0.093 0.000 1.048 316 E CA 2.055 58.485 56.400 0.050 0.000 0.869 316 E CB -1.314 28.412 29.700 0.043 0.000 0.773 316 E HN 0.910 nan 8.360 nan 0.000 0.466 317 A N 1.137 124.013 122.820 0.093 0.000 2.139 317 A HA -0.187 4.132 4.320 -0.003 0.000 0.221 317 A C 1.642 179.356 177.584 0.217 0.000 1.159 317 A CA 1.589 53.717 52.037 0.152 0.000 0.662 317 A CB -0.256 18.808 19.000 0.107 0.000 0.796 317 A HN 0.197 nan 8.150 nan 0.000 0.463 318 N N -1.560 117.188 118.700 0.080 0.000 2.193 318 N HA 0.177 4.916 4.740 -0.003 0.000 0.210 318 N C 1.697 177.090 175.510 -0.196 0.000 1.215 318 N CA 0.771 53.761 53.050 -0.101 0.000 0.901 318 N CB -0.001 38.411 38.487 -0.126 0.000 1.060 318 N HN 0.347 nan 8.380 nan 0.000 0.508 319 A N 2.818 125.623 122.820 -0.025 0.000 1.909 319 A HA -0.216 4.103 4.320 -0.003 0.000 0.221 319 A C 1.948 179.514 177.584 -0.031 0.000 1.223 319 A CA 1.950 53.978 52.037 -0.015 0.000 0.658 319 A CB -1.595 17.435 19.000 0.050 0.000 0.831 319 A HN 0.701 nan 8.150 nan 0.000 0.462 320 W N 1.039 122.335 121.300 -0.006 0.000 2.321 320 W HA -0.237 4.422 4.660 -0.002 0.000 0.285 320 W C 1.031 177.545 176.519 -0.009 0.000 1.213 320 W CA 1.552 58.891 57.345 -0.009 0.000 1.205 320 W CB -0.526 28.929 29.460 -0.009 0.000 1.134 320 W HN 0.550 nan 8.180 nan 0.000 0.549 321 K N 1.136 121.007 120.400 -0.882 0.000 2.726 321 K HA 0.286 4.605 4.320 -0.003 0.000 0.209 321 K C 1.259 177.590 176.600 -0.448 0.000 1.082 321 K CA 0.550 56.316 56.287 -0.868 0.000 1.081 321 K CB 0.019 31.566 32.500 -1.588 0.000 0.830 321 K HN -0.019 nan 8.250 nan 0.000 0.470 322 S N -0.462 115.076 115.700 -0.271 0.000 2.446 322 S HA -0.027 4.441 4.470 -0.003 0.000 0.225 322 S C 0.651 175.190 174.600 -0.101 0.000 1.016 322 S CA 0.143 58.246 58.200 -0.162 0.000 0.943 322 S CB -0.318 62.819 63.200 -0.105 0.000 0.786 322 S HN 0.265 nan 8.310 nan 0.000 0.508 323 T N 2.673 117.176 114.554 -0.085 0.000 2.767 323 T HA 0.583 4.931 4.350 -0.003 0.000 0.284 323 T C -0.415 174.255 174.700 -0.050 0.000 0.973 323 T CA -0.579 61.491 62.100 -0.051 0.000 0.996 323 T CB 1.384 70.226 68.868 -0.045 0.000 0.927 323 T HN 0.175 nan 8.240 nan 0.000 0.456 324 R N 1.263 121.757 120.500 -0.010 0.000 2.604 324 R HA 0.731 5.070 4.340 -0.003 0.000 0.287 324 R C -0.774 175.474 176.300 -0.086 0.000 0.970 324 R CA -0.688 55.409 56.100 -0.005 0.000 0.946 324 R CB 1.723 32.083 30.300 0.099 0.000 1.127 324 R HN 0.478 nan 8.270 nan 0.000 0.473 325 V N 1.809 121.557 119.914 -0.277 0.000 2.680 325 V HA 0.959 5.077 4.120 -0.003 0.000 0.309 325 V C -0.421 175.053 176.094 -1.034 0.000 1.052 325 V CA -0.074 61.876 62.300 -0.583 0.000 0.908 325 V CB 1.647 33.262 31.823 -0.348 0.000 1.001 325 V HN 0.865 nan 8.190 nan 0.000 0.431 326 G N 4.125 111.839 108.800 -1.810 0.000 2.706 326 G HA2 0.703 4.661 3.960 -0.003 0.000 0.307 326 G HA3 0.703 4.661 3.960 -0.003 0.000 0.307 326 G C -1.525 172.737 174.900 -1.063 0.000 1.307 326 G CA -0.240 43.924 45.100 -1.559 0.000 0.790 326 G HN 1.540 nan 8.290 nan 0.000 0.503 327 H N -1.464 117.363 119.070 -0.404 0.000 2.947 327 H HA 0.747 5.301 4.556 -0.003 0.000 0.354 327 H C -2.029 173.515 175.328 0.361 0.000 1.085 327 H CA -0.943 55.095 56.048 -0.017 0.000 1.253 327 H CB 2.592 32.329 29.762 -0.042 0.000 1.757 327 H HN 0.292 nan 8.280 nan 0.000 0.523 328 D N 1.681 122.383 120.400 0.503 0.000 2.619 328 D HA 0.390 5.028 4.640 -0.003 0.000 0.241 328 D C -0.713 175.719 176.300 0.221 0.000 1.087 328 D CA -0.444 53.741 54.000 0.308 0.000 0.851 328 D CB 2.574 43.623 40.800 0.416 0.000 1.474 328 D HN 0.580 nan 8.370 nan 0.000 0.478 329 T N 1.592 116.126 114.554 -0.033 0.000 2.807 329 T HA 0.573 4.922 4.350 -0.003 0.000 0.279 329 T C -1.023 173.599 174.700 -0.132 0.000 0.993 329 T CA -0.422 61.725 62.100 0.079 0.000 0.970 329 T CB 0.232 69.168 68.868 0.113 0.000 0.950 329 T HN 0.055 nan 8.240 nan 0.000 0.441 330 F N 2.098 122.189 119.950 0.235 0.000 2.522 330 F HA 0.713 5.238 4.527 -0.003 0.000 0.324 330 F C 0.884 176.948 175.800 0.439 0.000 1.077 330 F CA -0.731 57.461 58.000 0.320 0.000 0.944 330 F CB 2.204 41.369 39.000 0.276 0.000 1.175 330 F HN 0.496 nan 8.300 nan 0.000 0.468 331 T N -1.544 113.453 114.554 0.738 0.000 2.883 331 T HA 0.364 4.713 4.350 -0.003 0.000 0.301 331 T C 0.427 175.462 174.700 0.559 0.000 1.158 331 T CA -1.009 61.497 62.100 0.676 0.000 1.007 331 T CB 2.062 71.151 68.868 0.368 0.000 1.186 331 T HN 0.350 nan 8.240 nan 0.000 0.499 332 K N 0.357 120.874 120.400 0.194 0.000 2.147 332 K HA 0.163 4.481 4.320 -0.003 0.000 0.205 332 K C 0.793 177.483 176.600 0.151 0.000 1.049 332 K CA 0.616 56.820 56.287 -0.137 0.000 0.936 332 K CB -0.358 31.956 32.500 -0.310 0.000 0.722 332 K HN 0.478 nan 8.250 nan 0.000 0.446 333 V N 0.668 120.678 119.914 0.160 0.000 3.040 333 V HA 0.493 4.611 4.120 -0.003 0.000 0.312 333 V C -1.655 174.397 176.094 -0.070 0.000 1.115 333 V CA -0.791 61.533 62.300 0.040 0.000 0.998 333 V CB 2.109 33.916 31.823 -0.026 0.000 1.042 333 V HN 0.553 nan 8.190 nan 0.000 0.433 334 K N 3.758 123.959 120.400 -0.331 0.000 7.595 334 K HA 0.060 4.379 4.320 -0.003 0.000 0.920 334 K C -3.151 173.067 176.600 -0.637 0.000 1.159 334 K CA -0.624 55.470 56.287 -0.323 0.000 0.868 334 K CB -1.230 31.186 32.500 -0.139 0.000 1.210 334 K HN 0.436 nan 8.250 nan 0.000 0.474 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 62.891 63.100 -0.349 0.000 0.800 335 P CB 0.000 31.602 31.700 -0.164 0.000 0.726