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 1i9h_1_B DATA FIRST_RESID 213 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 213 A HA 0.000 nan 4.320 nan 0.000 0.244 213 A C 0.000 177.648 177.584 0.107 0.000 1.274 213 A CA 0.000 52.099 52.037 0.104 0.000 0.836 213 A CB 0.000 19.089 19.000 0.149 0.000 0.831 214 E N -0.855 119.393 120.200 0.080 0.000 2.405 214 E HA -0.263 4.086 4.350 -0.003 0.000 0.240 214 E C 0.386 177.032 176.600 0.077 0.000 1.269 214 E CA 0.554 57.000 56.400 0.075 0.000 0.716 214 E CB -2.390 27.362 29.700 0.087 0.000 1.228 214 E HN 1.933 nan 8.360 nan 0.000 0.393 215 A N 1.002 123.844 122.820 0.036 0.000 2.512 215 A HA 0.310 4.628 4.320 -0.003 0.000 0.278 215 A C 1.428 178.929 177.584 -0.137 0.000 1.128 215 A CA 0.638 52.620 52.037 -0.092 0.000 0.818 215 A CB 0.014 18.918 19.000 -0.160 0.000 1.044 215 A HN 0.613 nan 8.150 nan 0.000 0.526 216 G N 2.102 110.843 108.800 -0.099 0.000 3.314 216 G HA2 0.197 4.156 3.960 -0.003 0.000 0.238 216 G HA3 0.197 4.156 3.960 -0.003 0.000 0.238 216 G C 0.999 175.847 174.900 -0.086 0.000 1.184 216 G CA 0.193 45.298 45.100 0.009 0.000 0.806 216 G HN 0.746 nan 8.290 nan 0.000 0.536 217 I N 0.874 121.153 120.570 -0.484 0.000 2.163 217 I HA -0.124 4.044 4.170 -0.003 0.000 0.243 217 I C 1.480 177.539 176.117 -0.097 0.000 1.085 217 I CA 0.628 61.630 61.300 -0.497 0.000 1.347 217 I CB -0.636 36.890 38.000 -0.790 0.000 1.044 217 I HN -0.015 nan 8.210 nan 0.000 0.408 218 T N 1.637 116.079 114.554 -0.187 0.000 2.933 218 T HA 0.364 4.712 4.350 -0.003 0.000 0.306 218 T C 0.286 174.937 174.700 -0.082 0.000 1.045 218 T CA 0.824 62.833 62.100 -0.153 0.000 1.143 218 T CB 0.553 69.327 68.868 -0.157 0.000 1.003 218 T HN 0.713 nan 8.240 nan 0.000 0.540 219 G N 2.216 110.936 108.800 -0.134 0.000 2.340 219 G HA2 0.279 4.238 3.960 -0.003 0.000 0.282 219 G HA3 0.279 4.238 3.960 -0.003 0.000 0.282 219 G C -0.973 173.751 174.900 -0.292 0.000 1.312 219 G CA -0.966 43.998 45.100 -0.227 0.000 0.942 219 G HN 0.682 nan 8.290 nan 0.000 0.495 220 T N 0.886 115.195 114.554 -0.409 0.000 2.771 220 T HA 0.621 4.969 4.350 -0.003 0.000 0.281 220 T C -0.976 173.386 174.700 -0.564 0.000 0.982 220 T CA 0.141 61.994 62.100 -0.411 0.000 0.978 220 T CB 0.726 69.389 68.868 -0.342 0.000 0.930 220 T HN 0.460 nan 8.240 nan 0.000 0.447 221 W N 1.862 122.917 121.300 -0.410 0.000 2.820 221 W HA 0.706 5.364 4.660 -0.003 0.000 0.350 221 W C -1.031 175.319 176.519 -0.282 0.000 1.116 221 W CA -0.920 56.341 57.345 -0.139 0.000 1.146 221 W CB 1.021 30.584 29.460 0.171 0.000 1.433 221 W HN 0.537 nan 8.180 nan 0.000 0.561 222 Y N 1.378 121.997 120.300 0.530 0.000 2.524 222 Y HA 0.318 4.866 4.550 -0.003 0.000 0.347 222 Y C 0.232 176.268 175.900 0.226 0.000 1.005 222 Y CA -1.329 56.967 58.100 0.327 0.000 1.025 222 Y CB 1.505 40.058 38.460 0.155 0.000 1.275 222 Y HN 0.425 nan 8.280 nan 0.000 0.460 223 N N 0.283 119.059 118.700 0.126 0.000 2.518 223 N HA 0.124 4.862 4.740 -0.003 0.000 0.284 223 N C 0.708 176.205 175.510 -0.022 0.000 1.230 223 N CA -0.825 52.093 53.050 -0.220 0.000 0.941 223 N CB 0.514 38.577 38.487 -0.706 0.000 1.219 223 N HN 0.617 nan 8.380 nan 0.000 0.560 224 Q N -0.055 119.722 119.800 -0.038 0.000 2.368 224 Q HA -0.088 4.250 4.340 -0.003 0.000 0.210 224 Q C 0.982 176.997 176.000 0.025 0.000 0.982 224 Q CA 1.486 57.299 55.803 0.017 0.000 0.884 224 Q CB -0.702 28.052 28.738 0.027 0.000 0.933 224 Q HN 0.775 nan 8.270 nan 0.000 0.460 225 L N -0.720 120.518 121.223 0.026 0.000 2.509 225 L HA 0.260 4.598 4.340 -0.003 0.000 0.222 225 L C 1.285 178.187 176.870 0.054 0.000 1.123 225 L CA 0.472 55.336 54.840 0.041 0.000 0.856 225 L CB -0.063 42.027 42.059 0.052 0.000 0.985 225 L HN 0.449 nan 8.230 nan 0.000 0.456 226 G N -0.518 108.328 108.800 0.076 0.000 2.163 226 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.213 226 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.213 226 G C 0.225 175.219 174.900 0.157 0.000 0.991 226 G CA 0.047 45.209 45.100 0.105 0.000 0.653 226 G HN 0.242 nan 8.290 nan 0.000 0.518 227 S N 0.619 116.405 115.700 0.143 0.000 2.576 227 S HA 0.567 5.035 4.470 -0.003 0.000 0.276 227 S C 0.442 175.097 174.600 0.092 0.000 1.339 227 S CA 0.449 58.711 58.200 0.104 0.000 1.039 227 S CB 1.351 64.631 63.200 0.134 0.000 0.902 227 S HN 0.399 nan 8.310 nan 0.000 0.516 228 T N 3.526 118.043 114.554 -0.061 0.000 2.758 228 T HA 0.413 4.761 4.350 -0.003 0.000 0.285 228 T C -0.959 173.575 174.700 -0.275 0.000 0.981 228 T CA -0.264 61.746 62.100 -0.148 0.000 0.965 228 T CB 0.120 68.942 68.868 -0.076 0.000 0.927 228 T HN 0.426 nan 8.240 nan 0.000 0.448 229 F N 5.344 125.061 119.950 -0.389 0.000 2.402 229 F HA 0.637 5.163 4.527 -0.002 0.000 0.355 229 F C -1.111 174.518 175.800 -0.286 0.000 1.123 229 F CA -1.945 55.811 58.000 -0.408 0.000 1.021 229 F CB 0.364 39.100 39.000 -0.440 0.000 1.160 229 F HN 0.427 nan 8.300 nan 0.000 0.451 230 I N 7.892 128.163 120.570 -0.498 0.000 2.382 230 I HA 0.498 4.666 4.170 -0.003 0.000 0.286 230 I C -0.926 174.787 176.117 -0.674 0.000 1.002 230 I CA -0.971 60.019 61.300 -0.518 0.000 1.135 230 I CB 1.475 39.307 38.000 -0.280 0.000 1.288 230 I HN 0.426 nan 8.210 nan 0.000 0.448 231 V N 1.699 121.164 119.914 -0.748 0.000 3.040 231 V HA 0.718 4.836 4.120 -0.003 0.000 0.312 231 V C -0.337 175.525 176.094 -0.386 0.000 1.115 231 V CA -0.515 61.400 62.300 -0.641 0.000 0.998 231 V CB 1.946 33.209 31.823 -0.932 0.000 1.042 231 V HN 0.629 nan 8.190 nan 0.000 0.433 232 T N 1.947 116.325 114.554 -0.293 0.000 2.848 232 T HA 0.800 5.148 4.350 -0.003 0.000 0.285 232 T C -0.238 174.348 174.700 -0.191 0.000 0.995 232 T CA -0.072 61.905 62.100 -0.205 0.000 0.970 232 T CB 1.597 70.381 68.868 -0.140 0.000 0.976 232 T HN 1.337 nan 8.240 nan 0.000 0.441 233 A N 2.306 125.010 122.820 -0.193 0.000 2.271 233 A HA 0.788 5.106 4.320 -0.003 0.000 0.317 233 A C 0.644 178.225 177.584 -0.005 0.000 1.245 233 A CA -0.678 51.255 52.037 -0.174 0.000 0.857 233 A CB 0.477 19.194 19.000 -0.471 0.000 1.175 233 A HN 0.969 nan 8.150 nan 0.000 0.512 234 G N 0.476 109.341 108.800 0.108 0.000 2.503 234 G HA2 0.479 4.437 3.960 -0.003 0.000 0.257 234 G HA3 0.479 4.437 3.960 -0.003 0.000 0.257 234 G C 1.066 176.056 174.900 0.150 0.000 1.214 234 G CA 0.141 45.298 45.100 0.096 0.000 0.839 234 G HN 1.356 nan 8.290 nan 0.000 0.559 235 A N 0.829 123.697 122.820 0.080 0.000 1.978 235 A HA -0.068 4.250 4.320 -0.003 0.000 0.220 235 A C 1.760 179.363 177.584 0.031 0.000 1.170 235 A CA 2.033 54.112 52.037 0.069 0.000 0.636 235 A CB -0.196 18.824 19.000 0.033 0.000 0.810 235 A HN 0.566 nan 8.150 nan 0.000 0.448 236 D N -2.379 118.024 120.400 0.006 0.000 2.339 236 D HA 0.356 4.994 4.640 -0.003 0.000 0.217 236 D C 1.168 177.386 176.300 -0.137 0.000 1.050 236 D CA 1.188 55.157 54.000 -0.051 0.000 0.856 236 D CB 0.315 41.097 40.800 -0.029 0.000 0.922 236 D HN 0.533 nan 8.370 nan 0.000 0.518 237 G N -0.600 108.076 108.800 -0.207 0.000 2.192 237 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.193 237 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.193 237 G C 0.448 175.302 174.900 -0.077 0.000 0.999 237 G CA -0.157 44.652 45.100 -0.485 0.000 0.659 237 G HN 0.483 nan 8.290 nan 0.000 0.503 238 A N 0.379 123.261 122.820 0.103 0.000 2.340 238 A HA 0.816 5.134 4.320 -0.003 0.000 0.268 238 A C 0.064 177.769 177.584 0.202 0.000 1.100 238 A CA 0.047 52.166 52.037 0.136 0.000 0.803 238 A CB 0.608 19.648 19.000 0.068 0.000 1.043 238 A HN 0.790 nan 8.150 nan 0.000 0.488 239 L N 1.706 123.010 121.223 0.134 0.000 2.386 239 L HA 0.682 5.020 4.340 -0.003 0.000 0.271 239 L C -0.172 176.699 176.870 0.002 0.000 0.993 239 L CA -0.443 54.422 54.840 0.042 0.000 0.819 239 L CB 2.527 44.626 42.059 0.066 0.000 1.294 239 L HN 0.978 nan 8.230 nan 0.000 0.414 240 T N -0.657 113.854 114.554 -0.071 0.000 2.932 240 T HA 0.899 5.247 4.350 -0.003 0.000 0.318 240 T C -0.390 174.230 174.700 -0.133 0.000 1.265 240 T CA -0.293 61.768 62.100 -0.064 0.000 1.036 240 T CB 2.578 71.421 68.868 -0.041 0.000 1.209 240 T HN 0.979 nan 8.240 nan 0.000 0.484 241 G N 0.903 109.642 108.800 -0.101 0.000 2.336 241 G HA2 0.569 4.527 3.960 -0.003 0.000 0.286 241 G HA3 0.569 4.527 3.960 -0.003 0.000 0.286 241 G C -0.833 174.036 174.900 -0.051 0.000 1.269 241 G CA -0.075 44.943 45.100 -0.136 0.000 0.873 241 G HN 1.569 nan 8.290 nan 0.000 0.494 242 T N -2.610 111.916 114.554 -0.046 0.000 2.924 242 T HA 0.729 5.077 4.350 -0.003 0.000 0.291 242 T C -1.481 173.316 174.700 0.162 0.000 1.045 242 T CA -0.687 61.452 62.100 0.065 0.000 1.015 242 T CB 2.537 71.426 68.868 0.036 0.000 1.103 242 T HN 1.137 nan 8.240 nan 0.000 0.496 243 Y N 0.062 120.456 120.300 0.156 0.000 2.406 243 Y HA 0.582 5.130 4.550 -0.003 0.000 0.340 243 Y C -0.631 175.497 175.900 0.380 0.000 0.975 243 Y CA -0.821 57.422 58.100 0.238 0.000 1.056 243 Y CB 2.008 40.584 38.460 0.194 0.000 1.210 243 Y HN 0.948 nan 8.280 nan 0.000 0.448 244 E N 3.791 124.054 120.200 0.105 0.000 2.216 244 E HA 0.367 4.716 4.350 -0.003 0.000 0.260 244 E C -1.514 175.214 176.600 0.214 0.000 0.880 244 E CA -0.500 56.072 56.400 0.285 0.000 0.765 244 E CB 1.447 31.234 29.700 0.146 0.000 1.174 244 E HN 0.534 nan 8.360 nan 0.000 0.417 245 S N 2.705 118.655 115.700 0.417 0.000 2.508 245 S HA 0.486 4.955 4.470 -0.003 0.000 0.284 245 S C 0.588 175.270 174.600 0.137 0.000 1.192 245 S CA 0.041 58.415 58.200 0.289 0.000 1.070 245 S CB 1.362 64.668 63.200 0.177 0.000 1.004 245 S HN 0.626 nan 8.310 nan 0.000 0.493 246 A N 3.907 126.787 122.820 0.100 0.000 2.208 246 A HA 0.396 4.715 4.320 -0.003 0.000 0.209 246 A C 0.695 178.290 177.584 0.019 0.000 1.161 246 A CA 0.625 52.698 52.037 0.060 0.000 0.782 246 A CB -0.433 18.605 19.000 0.062 0.000 0.816 246 A HN 1.225 nan 8.150 nan 0.000 0.477 247 V N -5.396 114.510 119.914 -0.014 0.000 3.102 247 V HA 0.904 5.022 4.120 -0.003 0.000 0.312 247 V C 0.188 176.196 176.094 -0.143 0.000 1.135 247 V CA -0.372 61.892 62.300 -0.060 0.000 1.022 247 V CB 0.816 32.607 31.823 -0.053 0.000 1.056 247 V HN 1.857 nan 8.190 nan 0.000 0.436 248 G N 1.990 110.704 108.800 -0.143 0.000 2.757 248 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.638 248 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.638 248 G C -0.390 174.401 174.900 -0.180 0.000 1.344 248 G CA 0.047 45.022 45.100 -0.208 0.000 0.855 248 G HN 1.888 nan 8.290 nan 0.000 0.537 249 N N 1.056 119.637 118.700 -0.199 0.000 2.605 249 N HA 0.562 5.300 4.740 -0.003 0.000 0.282 249 N C 0.194 175.642 175.510 -0.103 0.000 1.206 249 N CA 1.295 54.275 53.050 -0.118 0.000 1.074 249 N CB -0.553 37.875 38.487 -0.097 0.000 1.434 249 N HN 1.662 nan 8.380 nan 0.000 0.506 250 A N 2.281 125.089 122.820 -0.019 0.000 2.608 250 A HA 0.641 4.960 4.320 -0.003 0.000 0.292 250 A C -1.505 176.221 177.584 0.236 0.000 1.066 250 A CA -0.901 51.238 52.037 0.170 0.000 0.676 250 A CB 1.086 20.066 19.000 -0.035 0.000 1.277 250 A HN 0.572 nan 8.150 nan 0.000 0.413 251 E N 0.600 121.032 120.200 0.387 0.000 2.363 251 E HA 0.649 4.997 4.350 -0.003 0.000 0.281 251 E C -0.201 176.494 176.600 0.157 0.000 0.953 251 E CA -0.135 56.378 56.400 0.188 0.000 0.778 251 E CB 1.448 31.163 29.700 0.026 0.000 1.220 251 E HN 2.164 nan 8.360 nan 0.000 0.431 252 S N 0.710 116.462 115.700 0.087 0.000 3.683 252 S HA -0.195 4.274 4.470 -0.003 0.000 0.636 252 S C -0.609 174.055 174.600 0.106 0.000 2.235 252 S CA 0.554 58.791 58.200 0.061 0.000 2.445 252 S CB -0.317 62.935 63.200 0.086 0.000 0.330 252 S HN 0.716 nan 8.310 nan 0.000 1.763 253 R N 0.155 120.680 120.500 0.041 0.000 2.457 253 R HA 0.596 4.934 4.340 -0.003 0.000 0.284 253 R C -1.128 175.111 176.300 -0.102 0.000 1.024 253 R CA -0.250 55.899 56.100 0.081 0.000 1.025 253 R CB 0.512 30.856 30.300 0.074 0.000 1.063 253 R HN 0.480 nan 8.270 nan 0.000 0.493 254 Y N -0.182 120.237 120.300 0.197 0.000 2.462 254 Y HA 0.256 4.804 4.550 -0.003 0.000 0.346 254 Y C 0.130 176.070 175.900 0.066 0.000 0.976 254 Y CA -1.059 57.115 58.100 0.124 0.000 1.044 254 Y CB 1.620 40.137 38.460 0.096 0.000 1.230 254 Y HN 0.198 nan 8.280 nan 0.000 0.455 255 V N 4.896 124.901 119.914 0.151 0.000 2.715 255 V HA 0.234 4.353 4.120 -0.003 0.000 0.299 255 V C -0.168 175.973 176.094 0.078 0.000 1.054 255 V CA -0.170 62.181 62.300 0.084 0.000 1.077 255 V CB 0.433 32.282 31.823 0.043 0.000 0.972 255 V HN 0.594 nan 8.190 nan 0.000 0.484 256 L N 2.801 124.071 121.223 0.079 0.000 2.371 256 L HA 1.009 5.347 4.340 -0.003 0.000 0.262 256 L C -0.525 176.398 176.870 0.088 0.000 1.006 256 L CA -0.254 54.649 54.840 0.106 0.000 0.818 256 L CB 2.375 44.532 42.059 0.163 0.000 1.354 256 L HN 0.529 nan 8.230 nan 0.000 0.415 257 T N 0.255 114.887 114.554 0.131 0.000 2.916 257 T HA 0.908 5.256 4.350 -0.003 0.000 0.305 257 T C -0.504 174.309 174.700 0.187 0.000 1.119 257 T CA 0.168 62.335 62.100 0.111 0.000 1.008 257 T CB 1.489 70.401 68.868 0.074 0.000 1.129 257 T HN 1.346 nan 8.240 nan 0.000 0.480 258 G N 2.568 111.472 108.800 0.173 0.000 2.634 258 G HA2 0.742 4.701 3.960 -0.003 0.000 0.309 258 G HA3 0.742 4.701 3.960 -0.003 0.000 0.309 258 G C -1.977 173.034 174.900 0.185 0.000 1.299 258 G CA -0.752 44.487 45.100 0.232 0.000 0.798 258 G HN 0.710 nan 8.290 nan 0.000 0.490 259 R N -1.230 119.400 120.500 0.216 0.000 2.707 259 R HA 0.572 4.910 4.340 -0.003 0.000 0.272 259 R C -1.738 174.719 176.300 0.263 0.000 1.011 259 R CA -0.649 55.561 56.100 0.183 0.000 0.893 259 R CB 1.627 31.980 30.300 0.088 0.000 1.233 259 R HN 0.933 nan 8.270 nan 0.000 0.464 260 Y N -2.201 118.130 120.300 0.052 0.000 2.625 260 Y HA 0.454 5.002 4.550 -0.003 0.000 0.338 260 Y C -0.919 175.004 175.900 0.037 0.000 1.123 260 Y CA -1.513 56.618 58.100 0.052 0.000 1.046 260 Y CB 1.080 39.558 38.460 0.029 0.000 1.299 260 Y HN 0.420 nan 8.280 nan 0.000 0.464 261 D N 1.498 121.885 120.400 -0.022 0.000 2.344 261 D HA 0.137 4.775 4.640 -0.003 0.000 0.253 261 D C 0.483 176.659 176.300 -0.206 0.000 1.255 261 D CA 0.376 54.308 54.000 -0.114 0.000 0.894 261 D CB 0.815 41.637 40.800 0.037 0.000 1.067 261 D HN 0.672 nan 8.370 nan 0.000 0.492 262 S N 2.313 117.749 115.700 -0.440 0.000 2.743 262 S HA 0.368 4.836 4.470 -0.003 0.000 0.230 262 S C 0.601 175.173 174.600 -0.047 0.000 0.950 262 S CA -0.237 57.792 58.200 -0.285 0.000 0.976 262 S CB 0.119 63.095 63.200 -0.373 0.000 0.779 262 S HN 0.490 nan 8.310 nan 0.000 0.487 263 A N 1.062 123.874 122.820 -0.014 0.000 3.411 263 A HA 0.563 4.881 4.320 -0.003 0.000 0.238 263 A C -2.995 174.611 177.584 0.038 0.000 1.140 263 A CA -0.997 51.052 52.037 0.019 0.000 0.980 263 A CB -0.014 18.983 19.000 -0.004 0.000 1.371 263 A HN 0.357 nan 8.150 nan 0.000 0.700 264 P HA 0.366 nan 4.420 nan 0.000 0.271 264 P C 0.622 177.958 177.300 0.060 0.000 1.238 264 P CA 0.167 63.315 63.100 0.080 0.000 0.794 264 P CB 0.597 32.369 31.700 0.120 0.000 0.959 265 A N 0.777 123.629 122.820 0.054 0.000 2.406 265 A HA 0.180 4.498 4.320 -0.003 0.000 0.243 265 A C 1.472 179.082 177.584 0.044 0.000 1.082 265 A CA 0.235 52.297 52.037 0.042 0.000 0.786 265 A CB -0.654 18.367 19.000 0.036 0.000 1.029 265 A HN 0.581 nan 8.150 nan 0.000 0.495 266 T N 0.920 115.496 114.554 0.036 0.000 2.867 266 T HA -0.082 4.266 4.350 -0.003 0.000 0.268 266 T C 0.775 175.495 174.700 0.033 0.000 1.057 266 T CA 1.625 63.746 62.100 0.035 0.000 1.136 266 T CB -0.653 68.232 68.868 0.028 0.000 0.874 266 T HN 0.956 nan 8.240 nan 0.000 0.466 267 D N 0.884 121.302 120.400 0.030 0.000 2.169 267 D HA 0.233 4.871 4.640 -0.003 0.000 0.253 267 D C 1.269 177.588 176.300 0.031 0.000 1.257 267 D CA -0.000 54.016 54.000 0.027 0.000 0.976 267 D CB -0.227 40.587 40.800 0.024 0.000 1.195 267 D HN 0.112 nan 8.370 nan 0.000 0.534 268 G N -1.217 107.599 108.800 0.027 0.000 3.562 268 G HA2 0.260 4.218 3.960 -0.003 0.000 0.279 268 G HA3 0.260 4.218 3.960 -0.003 0.000 0.279 268 G C -0.210 174.706 174.900 0.027 0.000 1.314 268 G CA -0.516 44.600 45.100 0.026 0.000 1.189 268 G HN 0.300 nan 8.290 nan 0.000 0.562 269 S N -0.426 115.295 115.700 0.035 0.000 2.601 269 S HA 0.581 5.049 4.470 -0.003 0.000 0.271 269 S C 1.062 175.692 174.600 0.050 0.000 1.305 269 S CA -0.205 58.018 58.200 0.039 0.000 1.022 269 S CB 1.565 64.791 63.200 0.043 0.000 0.940 269 S HN 0.460 nan 8.310 nan 0.000 0.525 270 G N 0.878 109.708 108.800 0.050 0.000 2.651 270 G HA2 0.395 4.353 3.960 -0.003 0.000 0.260 270 G HA3 0.395 4.353 3.960 -0.003 0.000 0.260 270 G C -0.639 174.334 174.900 0.121 0.000 1.216 270 G CA -0.439 44.699 45.100 0.064 0.000 0.913 270 G HN 0.579 nan 8.290 nan 0.000 0.535 271 T N 0.844 115.515 114.554 0.195 0.000 2.753 271 T HA 0.547 4.895 4.350 -0.003 0.000 0.297 271 T C 0.602 175.435 174.700 0.223 0.000 0.981 271 T CA -0.013 62.231 62.100 0.239 0.000 0.956 271 T CB 1.087 70.166 68.868 0.351 0.000 0.936 271 T HN 0.816 nan 8.240 nan 0.000 0.463 272 A N 4.062 126.985 122.820 0.172 0.000 2.462 272 A HA 0.624 4.942 4.320 -0.003 0.000 0.243 272 A C -0.165 177.539 177.584 0.199 0.000 1.076 272 A CA -0.181 51.949 52.037 0.155 0.000 0.773 272 A CB -0.350 18.714 19.000 0.107 0.000 1.010 272 A HN 0.805 nan 8.150 nan 0.000 0.493 273 L N -1.062 120.282 121.223 0.202 0.000 2.892 273 L HA 1.023 5.362 4.340 -0.003 0.000 0.269 273 L C -0.203 176.811 176.870 0.239 0.000 1.058 273 L CA -0.041 54.952 54.840 0.254 0.000 0.923 273 L CB 0.940 43.179 42.059 0.300 0.000 1.518 273 L HN 1.417 nan 8.230 nan 0.000 0.402 274 G N -1.479 107.503 108.800 0.303 0.000 2.632 274 G HA2 0.650 4.608 3.960 -0.003 0.000 0.292 274 G HA3 0.650 4.608 3.960 -0.003 0.000 0.292 274 G C -2.514 172.624 174.900 0.397 0.000 1.465 274 G CA 0.029 45.267 45.100 0.230 0.000 0.824 274 G HN 1.685 nan 8.290 nan 0.000 0.509 275 W N -0.461 120.901 121.300 0.104 0.000 3.066 275 W HA 0.802 5.461 4.660 -0.002 0.000 0.330 275 W C -0.999 175.609 176.519 0.147 0.000 1.253 275 W CA -1.125 56.272 57.345 0.087 0.000 1.187 275 W CB 0.893 30.371 29.460 0.030 0.000 1.434 275 W HN 0.637 nan 8.180 nan 0.000 0.572 276 T N 1.413 116.140 114.554 0.288 0.000 2.916 276 T HA 0.732 5.080 4.350 -0.003 0.000 0.292 276 T C -1.513 173.265 174.700 0.130 0.000 1.055 276 T CA -0.771 61.404 62.100 0.125 0.000 1.009 276 T CB 1.980 70.865 68.868 0.028 0.000 1.118 276 T HN 0.521 nan 8.240 nan 0.000 0.497 277 V N 1.336 121.198 119.914 -0.087 0.000 2.610 277 V HA 0.660 4.779 4.120 -0.003 0.000 0.298 277 V C -0.414 175.299 176.094 -0.635 0.000 1.067 277 V CA -1.040 61.045 62.300 -0.358 0.000 0.894 277 V CB 1.619 33.054 31.823 -0.645 0.000 1.015 277 V HN 1.153 nan 8.190 nan 0.000 0.432 278 A N 3.968 126.548 122.820 -0.401 0.000 2.301 278 A HA 0.624 4.942 4.320 -0.003 0.000 0.298 278 A C -0.616 176.755 177.584 -0.354 0.000 1.185 278 A CA -0.329 51.531 52.037 -0.296 0.000 0.830 278 A CB 0.283 19.232 19.000 -0.086 0.000 1.112 278 A HN 0.911 nan 8.150 nan 0.000 0.508 279 W N 2.547 123.809 121.300 -0.064 0.000 1.438 279 W HA 0.405 5.063 4.660 -0.003 0.000 0.455 279 W C 0.695 177.275 176.519 0.102 0.000 0.656 279 W CA 0.019 57.264 57.345 -0.167 0.000 2.049 279 W CB 0.132 29.414 29.460 -0.296 0.000 1.683 279 W HN 0.641 nan 8.180 nan 0.000 0.228 280 K N 3.197 123.866 120.400 0.449 0.000 2.581 280 K HA 0.201 4.520 4.320 -0.003 0.000 0.249 280 K C -0.718 176.033 176.600 0.252 0.000 0.966 280 K CA -0.481 56.006 56.287 0.333 0.000 0.811 280 K CB 0.734 33.315 32.500 0.135 0.000 1.223 280 K HN 0.240 nan 8.250 nan 0.000 0.438 281 N N 1.769 120.535 118.700 0.111 0.000 3.439 281 N HA 0.264 5.002 4.740 -0.003 0.000 0.343 281 N C 0.048 175.470 175.510 -0.146 0.000 1.597 281 N CA -0.729 52.257 53.050 -0.107 0.000 0.733 281 N CB -0.043 38.224 38.487 -0.367 0.000 1.973 281 N HN 0.379 nan 8.380 nan 0.000 0.646 282 N N -1.114 117.393 118.700 -0.323 0.000 2.512 282 N HA -0.013 4.725 4.740 -0.003 0.000 0.183 282 N C 0.477 175.736 175.510 -0.418 0.000 1.073 282 N CA 0.855 53.665 53.050 -0.401 0.000 0.911 282 N CB -0.206 37.952 38.487 -0.549 0.000 0.964 282 N HN 0.446 nan 8.380 nan 0.000 0.447 283 Y N 0.394 120.673 120.300 -0.036 0.000 2.343 283 Y HA 0.259 4.807 4.550 -0.003 0.000 0.294 283 Y C 1.081 176.997 175.900 0.028 0.000 1.122 283 Y CA 0.371 58.467 58.100 -0.007 0.000 1.173 283 Y CB 0.385 38.835 38.460 -0.017 0.000 1.077 283 Y HN -0.161 nan 8.280 nan 0.000 0.542 284 R N -0.740 119.878 120.500 0.197 0.000 2.795 284 R HA 0.381 4.719 4.340 -0.003 0.000 0.268 284 R C -1.553 174.835 176.300 0.147 0.000 1.041 284 R CA -1.035 55.163 56.100 0.164 0.000 0.927 284 R CB 1.263 31.685 30.300 0.203 0.000 1.235 284 R HN -0.170 nan 8.270 nan 0.000 0.463 285 N N -0.042 118.683 118.700 0.041 0.000 2.571 285 N HA 0.271 5.009 4.740 -0.003 0.000 0.286 285 N C -1.106 174.267 175.510 -0.227 0.000 1.138 285 N CA -0.170 52.825 53.050 -0.092 0.000 0.859 285 N CB 2.100 40.429 38.487 -0.264 0.000 1.414 285 N HN 0.741 nan 8.380 nan 0.000 0.529 286 A N 2.255 125.036 122.820 -0.065 0.000 2.307 286 A HA 0.150 4.469 4.320 -0.003 0.000 0.218 286 A C 0.072 177.667 177.584 0.019 0.000 1.228 286 A CA 0.014 52.025 52.037 -0.044 0.000 0.857 286 A CB -0.517 18.461 19.000 -0.037 0.000 0.897 286 A HN 0.779 nan 8.150 nan 0.000 0.495 287 H N -0.092 119.038 119.070 0.100 0.000 2.592 287 H HA -0.129 4.425 4.556 -0.003 0.000 0.323 287 H C -0.280 175.091 175.328 0.071 0.000 1.117 287 H CA 1.041 57.132 56.048 0.072 0.000 1.120 287 H CB -1.820 27.966 29.762 0.040 0.000 1.561 287 H HN 0.425 nan 8.280 nan 0.000 0.409 288 S N -1.110 114.706 115.700 0.193 0.000 2.625 288 S HA 0.866 5.334 4.470 -0.003 0.000 0.271 288 S C -0.751 173.976 174.600 0.211 0.000 1.161 288 S CA -0.183 58.133 58.200 0.194 0.000 0.820 288 S CB 2.878 66.193 63.200 0.191 0.000 1.137 288 S HN 0.682 nan 8.310 nan 0.000 0.470 289 A N 1.104 124.000 122.820 0.126 0.000 2.488 289 A HA 0.805 5.123 4.320 -0.003 0.000 0.298 289 A C -0.968 176.575 177.584 -0.068 0.000 1.044 289 A CA -0.583 51.425 52.037 -0.050 0.000 0.693 289 A CB 1.637 20.597 19.000 -0.067 0.000 1.272 289 A HN 0.530 nan 8.150 nan 0.000 0.402 290 T N 2.007 116.425 114.554 -0.228 0.000 2.841 290 T HA 0.717 5.065 4.350 -0.003 0.000 0.283 290 T C -0.183 174.208 174.700 -0.515 0.000 1.000 290 T CA -0.169 61.678 62.100 -0.421 0.000 0.977 290 T CB 1.487 69.926 68.868 -0.715 0.000 0.979 290 T HN 1.032 nan 8.240 nan 0.000 0.446 291 T N 0.278 114.543 114.554 -0.481 0.000 2.824 291 T HA 0.618 4.966 4.350 -0.003 0.000 0.282 291 T C -0.992 173.436 174.700 -0.453 0.000 0.993 291 T CA -0.855 61.044 62.100 -0.335 0.000 0.967 291 T CB 1.135 69.900 68.868 -0.170 0.000 0.960 291 T HN 0.536 nan 8.240 nan 0.000 0.441 292 W N 1.761 122.643 121.300 -0.696 0.000 2.529 292 W HA 0.603 5.261 4.660 -0.002 0.000 0.321 292 W C 0.040 176.203 176.519 -0.593 0.000 1.047 292 W CA -0.831 56.053 57.345 -0.769 0.000 1.216 292 W CB 2.253 30.694 29.460 -1.698 0.000 1.357 292 W HN 0.707 nan 8.180 nan 0.000 0.489 293 S N 1.713 117.359 115.700 -0.089 0.000 2.557 293 S HA 0.868 5.336 4.470 -0.003 0.000 0.291 293 S C -0.139 174.487 174.600 0.043 0.000 1.116 293 S CA 0.031 58.216 58.200 -0.025 0.000 0.992 293 S CB 1.424 64.614 63.200 -0.018 0.000 1.028 293 S HN 0.774 nan 8.310 nan 0.000 0.484 294 G N 2.703 111.555 108.800 0.087 0.000 2.450 294 G HA2 0.500 4.458 3.960 -0.003 0.000 0.273 294 G HA3 0.500 4.458 3.960 -0.003 0.000 0.273 294 G C -2.131 172.854 174.900 0.143 0.000 1.221 294 G CA -0.557 44.615 45.100 0.120 0.000 0.900 294 G HN 0.906 nan 8.290 nan 0.000 0.483 295 Q N -1.161 118.731 119.800 0.153 0.000 2.340 295 Q HA 0.600 4.938 4.340 -0.003 0.000 0.276 295 Q C -1.927 174.176 176.000 0.172 0.000 1.048 295 Q CA -1.029 54.870 55.803 0.160 0.000 0.832 295 Q CB 2.596 31.404 28.738 0.118 0.000 1.373 295 Q HN 0.754 nan 8.270 nan 0.000 0.409 296 Y N 1.990 122.324 120.300 0.055 0.000 2.304 296 Y HA 0.520 5.068 4.550 -0.003 0.000 0.328 296 Y C -1.324 174.615 175.900 0.065 0.000 1.123 296 Y CA -0.377 57.735 58.100 0.019 0.000 1.218 296 Y CB 1.293 39.738 38.460 -0.024 0.000 1.207 296 Y HN 0.502 nan 8.280 nan 0.000 0.495 297 V N 7.347 126.876 119.914 -0.640 0.000 2.409 297 V HA 0.497 4.615 4.120 -0.003 0.000 0.290 297 V C 0.578 176.245 176.094 -0.711 0.000 1.017 297 V CA -0.479 61.522 62.300 -0.497 0.000 0.841 297 V CB 0.851 32.572 31.823 -0.169 0.000 1.003 297 V HN 1.085 nan 8.190 nan 0.000 0.426 298 G N 2.500 110.907 108.800 -0.655 0.000 2.588 298 G HA2 0.741 4.699 3.960 -0.003 0.000 0.278 298 G HA3 0.741 4.699 3.960 -0.003 0.000 0.278 298 G C 0.291 175.145 174.900 -0.077 0.000 1.307 298 G CA 0.297 45.223 45.100 -0.290 0.000 1.016 298 G HN 1.548 nan 8.290 nan 0.000 0.503 299 G N -2.338 106.474 108.800 0.019 0.000 2.331 299 G HA2 0.435 4.393 3.960 -0.003 0.000 0.402 299 G HA3 0.435 4.393 3.960 -0.003 0.000 0.402 299 G C 0.941 175.865 174.900 0.039 0.000 1.275 299 G CA 0.533 45.648 45.100 0.025 0.000 1.003 299 G HN 1.639 nan 8.290 nan 0.000 0.500 300 A N -0.235 122.603 122.820 0.031 0.000 1.884 300 A HA 0.158 4.476 4.320 -0.003 0.000 0.219 300 A C 1.434 179.039 177.584 0.036 0.000 1.197 300 A CA 2.741 54.796 52.037 0.029 0.000 0.637 300 A CB -0.634 18.380 19.000 0.023 0.000 0.827 300 A HN 1.852 nan 8.150 nan 0.000 0.450 301 E N -0.347 119.879 120.200 0.044 0.000 2.751 301 E HA 0.646 4.994 4.350 -0.003 0.000 0.219 301 E C -0.224 176.434 176.600 0.097 0.000 1.060 301 E CA -0.087 56.351 56.400 0.063 0.000 0.893 301 E CB 0.292 30.028 29.700 0.059 0.000 1.300 301 E HN 0.459 nan 8.360 nan 0.000 0.433 302 A N 3.600 126.497 122.820 0.128 0.000 2.520 302 A HA 0.394 4.712 4.320 -0.003 0.000 0.235 302 A C 0.037 177.858 177.584 0.394 0.000 1.065 302 A CA 0.031 52.200 52.037 0.220 0.000 0.764 302 A CB 0.277 19.505 19.000 0.381 0.000 1.002 302 A HN 0.685 nan 8.150 nan 0.000 0.502 303 R N 0.302 120.994 120.500 0.319 0.000 2.710 303 R HA 0.569 4.907 4.340 -0.003 0.000 0.270 303 R C -1.615 174.792 176.300 0.177 0.000 1.021 303 R CA -0.700 55.616 56.100 0.359 0.000 0.889 303 R CB 1.916 32.350 30.300 0.224 0.000 1.243 303 R HN 0.647 nan 8.270 nan 0.000 0.464 304 I N 1.938 122.626 120.570 0.197 0.000 2.448 304 I HA 0.283 4.451 4.170 -0.003 0.000 0.281 304 I C -0.858 175.441 176.117 0.304 0.000 1.027 304 I CA -0.568 60.819 61.300 0.145 0.000 1.111 304 I CB 1.792 39.748 38.000 -0.073 0.000 1.236 304 I HN 0.475 nan 8.210 nan 0.000 0.452 305 N N 4.719 123.559 118.700 0.232 0.000 2.422 305 N HA 0.515 5.254 4.740 -0.003 0.000 0.266 305 N C -0.396 175.265 175.510 0.252 0.000 1.007 305 N CA -0.373 52.819 53.050 0.235 0.000 0.941 305 N CB 1.589 40.166 38.487 0.150 0.000 1.115 305 N HN 0.608 nan 8.380 nan 0.000 0.492 306 T N -0.804 113.943 114.554 0.321 0.000 2.865 306 T HA 0.430 4.778 4.350 -0.003 0.000 0.294 306 T C -1.023 173.845 174.700 0.280 0.000 1.119 306 T CA -0.911 61.371 62.100 0.303 0.000 1.007 306 T CB 1.986 71.101 68.868 0.412 0.000 1.225 306 T HN 0.298 nan 8.240 nan 0.000 0.515 307 Q N 0.563 120.463 119.800 0.167 0.000 2.397 307 Q HA 0.561 4.899 4.340 -0.003 0.000 0.275 307 Q C -1.334 174.649 176.000 -0.028 0.000 1.090 307 Q CA -0.984 54.818 55.803 -0.001 0.000 0.809 307 Q CB 2.644 31.345 28.738 -0.062 0.000 1.362 307 Q HN 0.841 nan 8.270 nan 0.000 0.431 308 W N 1.940 123.135 121.300 -0.176 0.000 2.975 308 W HA 0.743 5.402 4.660 -0.003 0.000 0.342 308 W C -1.951 174.375 176.519 -0.321 0.000 1.168 308 W CA -1.035 56.063 57.345 -0.412 0.000 1.141 308 W CB 0.740 29.671 29.460 -0.882 0.000 1.445 308 W HN 0.427 nan 8.180 nan 0.000 0.560 309 L N 2.931 124.175 121.223 0.035 0.000 2.381 309 L HA 0.510 4.848 4.340 -0.003 0.000 0.274 309 L C -0.669 176.230 176.870 0.048 0.000 0.988 309 L CA -0.922 53.936 54.840 0.029 0.000 0.824 309 L CB 2.214 44.241 42.059 -0.053 0.000 1.263 309 L HN 0.409 nan 8.230 nan 0.000 0.410 310 L N 3.188 124.494 121.223 0.138 0.000 2.294 310 L HA 0.531 4.869 4.340 -0.003 0.000 0.283 310 L C -0.651 176.229 176.870 0.017 0.000 1.015 310 L CA -0.018 54.843 54.840 0.034 0.000 0.831 310 L CB 1.546 43.617 42.059 0.021 0.000 1.217 310 L HN 0.567 nan 8.230 nan 0.000 0.420 311 T N 2.458 117.010 114.554 -0.003 0.000 2.771 311 T HA 0.396 4.744 4.350 -0.003 0.000 0.281 311 T C -0.149 174.556 174.700 0.008 0.000 0.982 311 T CA -0.372 61.724 62.100 -0.007 0.000 0.978 311 T CB 1.493 70.353 68.868 -0.013 0.000 0.930 311 T HN 0.552 nan 8.240 nan 0.000 0.447 312 S N 1.568 117.264 115.700 -0.007 0.000 2.565 312 S HA 0.629 5.097 4.470 -0.003 0.000 0.290 312 S C 0.748 175.349 174.600 0.002 0.000 1.150 312 S CA -0.914 57.291 58.200 0.008 0.000 1.058 312 S CB 1.347 64.536 63.200 -0.019 0.000 1.032 312 S HN 0.890 nan 8.310 nan 0.000 0.510 313 G N 1.886 110.701 108.800 0.027 0.000 2.358 313 G HA2 0.474 4.432 3.960 -0.003 0.000 0.273 313 G HA3 0.474 4.432 3.960 -0.003 0.000 0.273 313 G C 0.068 174.950 174.900 -0.031 0.000 1.215 313 G CA -0.249 44.851 45.100 0.001 0.000 0.910 313 G HN 0.719 nan 8.290 nan 0.000 0.467 314 T N -1.013 113.517 114.554 -0.040 0.000 2.838 314 T HA 0.743 5.092 4.350 -0.003 0.000 0.292 314 T C 0.388 175.065 174.700 -0.039 0.000 1.113 314 T CA -0.279 61.790 62.100 -0.052 0.000 1.008 314 T CB 1.468 70.290 68.868 -0.077 0.000 1.259 314 T HN 0.738 nan 8.240 nan 0.000 0.520 315 T N -0.462 114.071 114.554 -0.034 0.000 2.849 315 T HA 0.355 4.703 4.350 -0.003 0.000 0.284 315 T C 1.148 175.848 174.700 -0.000 0.000 1.004 315 T CA -0.718 61.373 62.100 -0.015 0.000 1.021 315 T CB 0.668 69.531 68.868 -0.008 0.000 1.013 315 T HN 0.653 nan 8.240 nan 0.000 0.527 316 E N 0.893 121.102 120.200 0.014 0.000 2.171 316 E HA -0.187 4.162 4.350 -0.003 0.000 0.197 316 E C 2.385 179.025 176.600 0.066 0.000 0.997 316 E CA 1.437 57.857 56.400 0.033 0.000 0.810 316 E CB -0.651 29.067 29.700 0.030 0.000 0.738 316 E HN 0.852 nan 8.360 nan 0.000 0.467 317 A N 1.575 124.435 122.820 0.066 0.000 2.019 317 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 317 A C 1.638 179.326 177.584 0.173 0.000 1.164 317 A CA 1.129 53.234 52.037 0.113 0.000 0.644 317 A CB -0.084 18.967 19.000 0.084 0.000 0.805 317 A HN 0.108 nan 8.150 nan 0.000 0.449 318 N N -0.799 117.932 118.700 0.052 0.000 2.187 318 N HA 0.248 4.986 4.740 -0.003 0.000 0.212 318 N C 1.391 176.766 175.510 -0.225 0.000 1.152 318 N CA 0.728 53.706 53.050 -0.119 0.000 0.872 318 N CB 0.256 38.651 38.487 -0.153 0.000 1.025 318 N HN 0.390 nan 8.380 nan 0.000 0.514 319 A N 1.572 124.367 122.820 -0.041 0.000 1.948 319 A HA -0.159 4.160 4.320 -0.003 0.000 0.220 319 A C 1.906 179.470 177.584 -0.033 0.000 1.177 319 A CA 1.143 53.162 52.037 -0.028 0.000 0.636 319 A CB -1.033 17.992 19.000 0.041 0.000 0.815 319 A HN 0.656 nan 8.150 nan 0.000 0.449 320 W N 1.000 122.296 121.300 -0.005 0.000 2.421 320 W HA -0.099 4.560 4.660 -0.003 0.000 0.270 320 W C 0.811 177.326 176.519 -0.007 0.000 1.233 320 W CA 1.226 58.567 57.345 -0.007 0.000 1.226 320 W CB -0.424 29.031 29.460 -0.007 0.000 1.121 320 W HN 0.524 nan 8.180 nan 0.000 0.579 321 K N 1.146 121.028 120.400 -0.864 0.000 2.758 321 K HA 0.264 4.582 4.320 -0.003 0.000 0.208 321 K C 1.055 177.405 176.600 -0.417 0.000 1.091 321 K CA 0.517 56.330 56.287 -0.791 0.000 1.059 321 K CB -0.029 31.605 32.500 -1.443 0.000 0.801 321 K HN -0.041 nan 8.250 nan 0.000 0.470 322 S N -0.488 115.056 115.700 -0.260 0.000 2.524 322 S HA 0.036 4.504 4.470 -0.003 0.000 0.216 322 S C 0.331 174.878 174.600 -0.089 0.000 0.987 322 S CA -0.071 58.036 58.200 -0.154 0.000 0.909 322 S CB -0.002 63.133 63.200 -0.108 0.000 0.781 322 S HN 0.203 nan 8.310 nan 0.000 0.521 323 T N 2.692 117.202 114.554 -0.073 0.000 2.809 323 T HA 0.574 4.922 4.350 -0.003 0.000 0.284 323 T C -0.618 174.067 174.700 -0.024 0.000 0.992 323 T CA -0.584 61.495 62.100 -0.035 0.000 0.957 323 T CB 1.425 70.277 68.868 -0.027 0.000 0.942 323 T HN 0.196 nan 8.240 nan 0.000 0.439 324 L N 2.787 124.021 121.223 0.019 0.000 2.360 324 L HA 0.802 5.140 4.340 -0.003 0.000 0.271 324 L C -0.171 176.692 176.870 -0.013 0.000 1.057 324 L CA -1.026 53.838 54.840 0.041 0.000 0.803 324 L CB 1.554 43.706 42.059 0.155 0.000 1.207 324 L HN 0.326 nan 8.230 nan 0.000 0.445 325 V N 1.261 121.046 119.914 -0.215 0.000 2.709 325 V HA 0.960 5.078 4.120 -0.003 0.000 0.308 325 V C -0.210 175.320 176.094 -0.940 0.000 1.062 325 V CA 0.144 62.142 62.300 -0.503 0.000 0.901 325 V CB 1.741 33.389 31.823 -0.292 0.000 1.003 325 V HN 0.878 nan 8.190 nan 0.000 0.425 326 G N 4.116 111.887 108.800 -1.716 0.000 2.706 326 G HA2 0.722 4.680 3.960 -0.003 0.000 0.307 326 G HA3 0.722 4.680 3.960 -0.003 0.000 0.307 326 G C -1.551 172.579 174.900 -1.283 0.000 1.307 326 G CA -0.161 43.973 45.100 -1.611 0.000 0.790 326 G HN 1.586 nan 8.290 nan 0.000 0.503 327 H N -1.471 117.218 119.070 -0.635 0.000 3.029 327 H HA 0.741 5.295 4.556 -0.003 0.000 0.358 327 H C -1.981 173.489 175.328 0.236 0.000 1.129 327 H CA -0.955 54.997 56.048 -0.160 0.000 1.230 327 H CB 2.293 31.989 29.762 -0.110 0.000 1.827 327 H HN 0.318 nan 8.280 nan 0.000 0.530 328 D N 1.965 122.631 120.400 0.444 0.000 2.527 328 D HA 0.434 5.072 4.640 -0.003 0.000 0.233 328 D C -0.559 175.873 176.300 0.220 0.000 1.063 328 D CA -0.555 53.617 54.000 0.287 0.000 0.880 328 D CB 2.409 43.383 40.800 0.291 0.000 1.457 328 D HN 0.635 nan 8.370 nan 0.000 0.475 329 T N 1.259 115.834 114.554 0.035 0.000 2.809 329 T HA 0.459 4.807 4.350 -0.003 0.000 0.284 329 T C -0.563 174.150 174.700 0.022 0.000 0.992 329 T CA -0.486 61.695 62.100 0.134 0.000 0.957 329 T CB 0.216 69.179 68.868 0.158 0.000 0.942 329 T HN 0.057 nan 8.240 nan 0.000 0.439 330 F N 2.635 122.748 119.950 0.271 0.000 2.420 330 F HA 0.615 5.140 4.527 -0.003 0.000 0.342 330 F C 1.189 177.311 175.800 0.536 0.000 1.113 330 F CA -0.729 57.492 58.000 0.368 0.000 1.059 330 F CB 1.630 40.817 39.000 0.311 0.000 1.128 330 F HN 0.518 nan 8.300 nan 0.000 0.475 331 T N -1.374 113.608 114.554 0.713 0.000 2.916 331 T HA 0.409 4.757 4.350 -0.003 0.000 0.292 331 T C 0.291 175.255 174.700 0.441 0.000 1.064 331 T CA -1.071 61.384 62.100 0.591 0.000 1.011 331 T CB 1.972 71.034 68.868 0.323 0.000 1.152 331 T HN 0.575 nan 8.240 nan 0.000 0.510 332 K N 0.346 120.777 120.400 0.052 0.000 2.487 332 K HA 0.257 4.575 4.320 -0.003 0.000 0.192 332 K C 0.059 176.709 176.600 0.083 0.000 1.027 332 K CA -0.007 56.175 56.287 -0.176 0.000 1.054 332 K CB 0.091 32.301 32.500 -0.484 0.000 0.824 332 K HN 0.389 nan 8.250 nan 0.000 0.510 333 V N 2.382 122.377 119.914 0.136 0.000 2.567 333 V HA 0.170 4.288 4.120 -0.003 0.000 0.289 333 V C 0.683 176.726 176.094 -0.085 0.000 1.049 333 V CA -0.797 61.528 62.300 0.042 0.000 0.969 333 V CB 1.017 32.854 31.823 0.023 0.000 0.995 333 V HN 0.271 nan 8.190 nan 0.000 0.471 334 K N 6.001 126.215 120.400 -0.311 0.000 2.584 334 K HA 0.052 4.370 4.320 -0.003 0.000 0.277 334 K C -1.493 174.831 176.600 -0.459 0.000 0.960 334 K CA -0.069 55.826 56.287 -0.654 0.000 0.975 334 K CB -1.343 30.937 32.500 -0.366 0.000 0.885 334 K HN 0.765 nan 8.250 nan 0.000 0.515 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 62.997 63.100 -0.171 0.000 0.800 335 P CB 0.000 31.634 31.700 -0.109 0.000 0.726