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 1lcz_1_B DATA FIRST_RESID 216 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 216 G C 0.000 174.827 174.900 -0.122 0.000 0.946 216 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 217 I N 2.111 122.424 120.570 -0.429 0.000 2.286 217 I HA -0.017 4.167 4.170 0.024 0.000 0.245 217 I C 1.271 177.368 176.117 -0.033 0.000 1.104 217 I CA 0.981 62.078 61.300 -0.338 0.000 1.397 217 I CB -0.415 37.184 38.000 -0.669 0.000 1.072 217 I HN -0.006 nan 8.210 nan 0.000 0.417 218 T N 1.894 116.351 114.554 -0.161 0.000 2.905 218 T HA 0.350 4.714 4.350 0.024 0.000 0.299 218 T C 0.279 174.927 174.700 -0.088 0.000 1.024 218 T CA 0.865 62.878 62.100 -0.145 0.000 1.151 218 T CB 0.403 69.181 68.868 -0.151 0.000 0.987 218 T HN 0.697 nan 8.240 nan 0.000 0.535 219 G N 2.463 111.187 108.800 -0.128 0.000 2.350 219 G HA2 0.308 4.282 3.960 0.024 0.000 0.282 219 G HA3 0.308 4.282 3.960 0.024 0.000 0.282 219 G C -1.017 173.726 174.900 -0.262 0.000 1.314 219 G CA -0.950 44.019 45.100 -0.218 0.000 0.915 219 G HN 0.654 nan 8.290 nan 0.000 0.499 220 T N 0.760 115.079 114.554 -0.393 0.000 2.771 220 T HA 0.619 4.984 4.350 0.024 0.000 0.281 220 T C -1.114 173.221 174.700 -0.609 0.000 0.982 220 T CA 0.152 62.014 62.100 -0.396 0.000 0.978 220 T CB 0.814 69.491 68.868 -0.317 0.000 0.930 220 T HN 0.452 nan 8.240 nan 0.000 0.447 221 W N 1.947 122.971 121.300 -0.461 0.000 2.799 221 W HA 0.676 5.345 4.660 0.015 0.000 0.349 221 W C -1.155 175.092 176.519 -0.453 0.000 1.100 221 W CA -0.882 56.300 57.345 -0.271 0.000 1.174 221 W CB 1.207 30.732 29.460 0.108 0.000 1.427 221 W HN 0.538 nan 8.180 nan 0.000 0.547 222 Y N 1.853 122.460 120.300 0.512 0.000 2.477 222 Y HA 0.320 4.883 4.550 0.021 0.000 0.347 222 Y C 0.444 176.509 175.900 0.275 0.000 0.981 222 Y CA -1.387 56.910 58.100 0.329 0.000 1.033 222 Y CB 1.302 39.856 38.460 0.156 0.000 1.245 222 Y HN 0.432 nan 8.280 nan 0.000 0.455 223 N N 0.642 119.458 118.700 0.192 0.000 2.643 223 N HA 0.087 4.841 4.740 0.024 0.000 0.305 223 N C 0.714 176.216 175.510 -0.013 0.000 1.283 223 N CA -0.587 52.341 53.050 -0.203 0.000 0.946 223 N CB 0.331 38.444 38.487 -0.624 0.000 1.149 223 N HN 0.640 nan 8.380 nan 0.000 0.600 224 Q N -0.535 119.234 119.800 -0.052 0.000 2.435 224 Q HA 0.073 4.428 4.340 0.024 0.000 0.207 224 Q C 1.107 177.121 176.000 0.024 0.000 0.956 224 Q CA 1.126 56.936 55.803 0.012 0.000 0.917 224 Q CB -0.493 28.258 28.738 0.022 0.000 0.997 224 Q HN 0.718 nan 8.270 nan 0.000 0.497 225 L N -0.503 120.736 121.223 0.026 0.000 2.585 225 L HA 0.330 4.684 4.340 0.024 0.000 0.226 225 L C 1.050 177.950 176.870 0.050 0.000 1.113 225 L CA 0.503 55.367 54.840 0.039 0.000 0.876 225 L CB 0.265 42.352 42.059 0.047 0.000 1.072 225 L HN 0.444 nan 8.230 nan 0.000 0.468 226 G N -0.899 107.942 108.800 0.069 0.000 2.184 226 G HA2 -0.221 3.753 3.960 0.024 0.000 0.206 226 G HA3 -0.221 3.753 3.960 0.024 0.000 0.206 226 G C 0.238 175.214 174.900 0.127 0.000 0.995 226 G CA 0.026 45.175 45.100 0.081 0.000 0.651 226 G HN 0.227 nan 8.290 nan 0.000 0.511 227 S N 0.620 116.402 115.700 0.137 0.000 2.603 227 S HA 0.635 5.119 4.470 0.024 0.000 0.268 227 S C 0.315 174.989 174.600 0.123 0.000 1.317 227 S CA 0.520 58.779 58.200 0.099 0.000 1.012 227 S CB 1.471 64.738 63.200 0.111 0.000 0.926 227 S HN 0.490 nan 8.310 nan 0.000 0.539 228 T N 2.466 117.000 114.554 -0.033 0.000 2.841 228 T HA 0.522 4.886 4.350 0.024 0.000 0.283 228 T C -1.206 173.363 174.700 -0.217 0.000 1.000 228 T CA -0.373 61.701 62.100 -0.043 0.000 0.977 228 T CB 0.739 69.629 68.868 0.037 0.000 0.979 228 T HN 0.445 nan 8.240 nan 0.000 0.446 229 F N 4.013 123.757 119.950 -0.344 0.000 2.445 229 F HA 0.633 5.173 4.527 0.022 0.000 0.348 229 F C -1.316 174.326 175.800 -0.263 0.000 1.125 229 F CA -1.707 56.063 58.000 -0.384 0.000 0.983 229 F CB 0.506 39.235 39.000 -0.452 0.000 1.198 229 F HN 0.456 nan 8.300 nan 0.000 0.436 230 I N 8.048 128.364 120.570 -0.424 0.000 2.328 230 I HA 0.442 4.626 4.170 0.024 0.000 0.287 230 I C -0.752 174.988 176.117 -0.629 0.000 1.012 230 I CA -0.960 60.079 61.300 -0.435 0.000 1.195 230 I CB 1.167 39.017 38.000 -0.250 0.000 1.350 230 I HN 0.451 nan 8.210 nan 0.000 0.464 231 V N 1.716 121.204 119.914 -0.711 0.000 2.914 231 V HA 0.665 4.800 4.120 0.024 0.000 0.314 231 V C -0.298 175.549 176.094 -0.411 0.000 1.084 231 V CA -0.416 61.468 62.300 -0.693 0.000 0.963 231 V CB 1.937 33.115 31.823 -1.076 0.000 1.025 231 V HN 0.582 nan 8.190 nan 0.000 0.432 232 T N 2.776 117.132 114.554 -0.329 0.000 2.812 232 T HA 0.762 5.127 4.350 0.024 0.000 0.282 232 T C -0.144 174.422 174.700 -0.223 0.000 0.990 232 T CA 0.083 62.045 62.100 -0.230 0.000 0.960 232 T CB 1.284 70.057 68.868 -0.158 0.000 0.948 232 T HN 1.363 nan 8.240 nan 0.000 0.438 233 A N 3.010 125.690 122.820 -0.234 0.000 2.260 233 A HA 0.767 5.101 4.320 0.024 0.000 0.314 233 A C 0.720 178.289 177.584 -0.025 0.000 1.257 233 A CA -0.590 51.306 52.037 -0.235 0.000 0.871 233 A CB 0.454 19.095 19.000 -0.599 0.000 1.166 233 A HN 0.906 nan 8.150 nan 0.000 0.522 234 G N 0.305 109.166 108.800 0.102 0.000 2.537 234 G HA2 0.481 4.455 3.960 0.024 0.000 0.273 234 G HA3 0.481 4.455 3.960 0.024 0.000 0.273 234 G C 1.064 176.050 174.900 0.143 0.000 1.189 234 G CA 0.106 45.261 45.100 0.092 0.000 0.881 234 G HN 1.294 nan 8.290 nan 0.000 0.535 235 A N 0.070 122.932 122.820 0.070 0.000 1.978 235 A HA -0.040 4.294 4.320 0.024 0.000 0.220 235 A C 1.726 179.315 177.584 0.009 0.000 1.170 235 A CA 1.973 54.041 52.037 0.052 0.000 0.636 235 A CB -0.169 18.844 19.000 0.022 0.000 0.810 235 A HN 0.492 nan 8.150 nan 0.000 0.448 236 D N -2.102 118.292 120.400 -0.010 0.000 2.328 236 D HA 0.355 5.009 4.640 0.024 0.000 0.221 236 D C 1.132 177.345 176.300 -0.146 0.000 1.072 236 D CA 1.145 55.107 54.000 -0.063 0.000 0.850 236 D CB 0.312 41.090 40.800 -0.037 0.000 0.922 236 D HN 0.535 nan 8.370 nan 0.000 0.516 237 G N -0.562 108.105 108.800 -0.221 0.000 2.192 237 G HA2 -0.092 3.882 3.960 0.024 0.000 0.193 237 G HA3 -0.092 3.882 3.960 0.024 0.000 0.193 237 G C 0.441 175.312 174.900 -0.047 0.000 0.999 237 G CA -0.112 44.688 45.100 -0.499 0.000 0.659 237 G HN 0.505 nan 8.290 nan 0.000 0.503 238 A N 0.249 123.148 122.820 0.131 0.000 2.327 238 A HA 0.811 5.145 4.320 0.024 0.000 0.283 238 A C 0.065 177.779 177.584 0.216 0.000 1.127 238 A CA -0.053 52.075 52.037 0.152 0.000 0.810 238 A CB 0.671 19.714 19.000 0.072 0.000 1.066 238 A HN 0.795 nan 8.150 nan 0.000 0.492 239 L N 2.380 123.683 121.223 0.133 0.000 2.349 239 L HA 0.562 4.916 4.340 0.024 0.000 0.278 239 L C -0.145 176.703 176.870 -0.037 0.000 0.996 239 L CA -0.373 54.473 54.840 0.010 0.000 0.825 239 L CB 2.226 44.306 42.059 0.035 0.000 1.243 239 L HN 0.937 nan 8.230 nan 0.000 0.412 240 T N -0.329 114.157 114.554 -0.114 0.000 2.912 240 T HA 0.933 5.297 4.350 0.024 0.000 0.299 240 T C -0.203 174.383 174.700 -0.190 0.000 1.052 240 T CA -0.465 61.570 62.100 -0.107 0.000 0.996 240 T CB 2.646 71.475 68.868 -0.065 0.000 1.070 240 T HN 0.847 nan 8.240 nan 0.000 0.465 241 G N 1.018 109.721 108.800 -0.162 0.000 2.356 241 G HA2 0.592 4.566 3.960 0.024 0.000 0.281 241 G HA3 0.592 4.566 3.960 0.024 0.000 0.281 241 G C -0.952 173.882 174.900 -0.111 0.000 1.246 241 G CA -0.151 44.827 45.100 -0.202 0.000 0.889 241 G HN 1.494 nan 8.290 nan 0.000 0.486 242 T N -2.644 111.845 114.554 -0.109 0.000 2.900 242 T HA 0.698 5.062 4.350 0.024 0.000 0.295 242 T C -1.609 173.152 174.700 0.101 0.000 1.044 242 T CA -0.609 61.501 62.100 0.017 0.000 0.995 242 T CB 2.402 71.271 68.868 0.002 0.000 1.072 242 T HN 1.056 nan 8.240 nan 0.000 0.473 243 Y N 0.428 120.793 120.300 0.108 0.000 2.446 243 Y HA 0.590 5.154 4.550 0.022 0.000 0.345 243 Y C -0.526 175.571 175.900 0.328 0.000 0.984 243 Y CA -0.825 57.397 58.100 0.202 0.000 1.058 243 Y CB 2.038 40.602 38.460 0.174 0.000 1.220 243 Y HN 0.827 nan 8.280 nan 0.000 0.455 244 E N 3.129 123.368 120.200 0.064 0.000 2.216 244 E HA 0.280 4.644 4.350 0.024 0.000 0.260 244 E C -1.276 175.452 176.600 0.215 0.000 0.880 244 E CA -0.661 55.885 56.400 0.243 0.000 0.765 244 E CB 1.900 31.663 29.700 0.106 0.000 1.174 244 E HN 0.501 nan 8.360 nan 0.000 0.417 245 S N 1.581 117.575 115.700 0.489 0.000 2.610 245 S HA 0.479 4.963 4.470 0.024 0.000 0.273 245 S C 0.567 175.281 174.600 0.189 0.000 1.274 245 S CA -0.015 58.425 58.200 0.399 0.000 1.023 245 S CB 1.300 64.660 63.200 0.267 0.000 0.962 245 S HN 0.619 nan 8.310 nan 0.000 0.523 246 A N 3.135 126.033 122.820 0.129 0.000 2.229 246 A HA 0.471 4.805 4.320 0.024 0.000 0.211 246 A C 0.542 178.142 177.584 0.026 0.000 1.193 246 A CA 0.538 52.619 52.037 0.072 0.000 0.879 246 A CB -0.209 18.833 19.000 0.069 0.000 0.911 246 A HN 1.090 nan 8.150 nan 0.000 0.492 247 V N -4.826 115.082 119.914 -0.009 0.000 3.155 247 V HA 0.919 5.053 4.120 0.024 0.000 0.313 247 V C 0.590 176.590 176.094 -0.156 0.000 1.162 247 V CA -0.542 61.719 62.300 -0.065 0.000 1.048 247 V CB 0.491 32.277 31.823 -0.062 0.000 1.092 247 V HN 1.799 nan 8.190 nan 0.000 0.447 248 G N 1.260 109.965 108.800 -0.159 0.000 2.750 248 G HA2 -0.239 3.735 3.960 0.024 0.000 0.228 248 G HA3 -0.239 3.735 3.960 0.024 0.000 0.228 248 G C -0.246 174.536 174.900 -0.197 0.000 1.367 248 G CA 0.250 45.215 45.100 -0.226 0.000 0.871 248 G HN 1.724 nan 8.290 nan 0.000 0.560 249 N N 1.237 119.803 118.700 -0.224 0.000 2.434 249 N HA 0.558 5.312 4.740 0.024 0.000 0.273 249 N C 0.080 175.506 175.510 -0.141 0.000 1.210 249 N CA 1.023 53.991 53.050 -0.137 0.000 0.992 249 N CB -0.382 38.037 38.487 -0.115 0.000 1.355 249 N HN 1.682 nan 8.380 nan 0.000 0.495 250 A N 2.724 125.522 122.820 -0.037 0.000 2.555 250 A HA 0.500 4.834 4.320 0.024 0.000 0.297 250 A C -1.256 176.469 177.584 0.235 0.000 1.060 250 A CA -0.858 51.258 52.037 0.132 0.000 0.710 250 A CB 1.079 20.033 19.000 -0.077 0.000 1.282 250 A HN 0.555 nan 8.150 nan 0.000 0.399 251 E N 1.767 122.190 120.200 0.371 0.000 2.294 251 E HA 0.587 4.952 4.350 0.024 0.000 0.272 251 E C -0.358 176.274 176.600 0.054 0.000 0.896 251 E CA 0.388 56.887 56.400 0.165 0.000 0.802 251 E CB 1.324 31.057 29.700 0.055 0.000 1.267 251 E HN 2.087 nan 8.360 nan 0.000 0.406 252 S N 2.643 118.362 115.700 0.031 0.000 4.041 252 S HA -0.144 4.340 4.470 0.024 0.000 0.639 252 S C -0.826 173.768 174.600 -0.011 0.000 1.523 252 S CA -0.033 58.126 58.200 -0.067 0.000 1.696 252 S CB -0.273 62.801 63.200 -0.209 0.000 0.327 252 S HN 0.720 nan 8.310 nan 0.000 1.784 253 R N -0.016 120.442 120.500 -0.069 0.000 2.500 253 R HA 0.674 5.028 4.340 0.024 0.000 0.275 253 R C -1.109 175.076 176.300 -0.192 0.000 1.051 253 R CA -0.158 55.953 56.100 0.018 0.000 1.088 253 R CB 0.483 30.802 30.300 0.032 0.000 1.063 253 R HN 0.463 nan 8.270 nan 0.000 0.511 254 Y N -0.397 120.003 120.300 0.167 0.000 2.462 254 Y HA 0.305 4.869 4.550 0.023 0.000 0.346 254 Y C -0.118 175.813 175.900 0.051 0.000 0.976 254 Y CA -1.077 57.082 58.100 0.099 0.000 1.044 254 Y CB 1.452 39.936 38.460 0.040 0.000 1.230 254 Y HN 0.177 nan 8.280 nan 0.000 0.455 255 V N 4.460 124.459 119.914 0.143 0.000 2.843 255 V HA 0.248 4.382 4.120 0.024 0.000 0.305 255 V C -0.288 175.847 176.094 0.069 0.000 1.065 255 V CA -0.108 62.235 62.300 0.073 0.000 1.116 255 V CB 0.609 32.457 31.823 0.042 0.000 0.968 255 V HN 0.577 nan 8.190 nan 0.000 0.487 256 L N 2.454 123.707 121.223 0.049 0.000 2.409 256 L HA 0.972 5.326 4.340 0.024 0.000 0.262 256 L C -0.633 176.269 176.870 0.054 0.000 0.992 256 L CA -0.269 54.616 54.840 0.075 0.000 0.817 256 L CB 2.191 44.306 42.059 0.094 0.000 1.350 256 L HN 0.561 nan 8.230 nan 0.000 0.411 257 T N 0.506 115.129 114.554 0.114 0.000 2.916 257 T HA 0.944 5.308 4.350 0.024 0.000 0.305 257 T C -0.487 174.327 174.700 0.191 0.000 1.119 257 T CA 0.196 62.357 62.100 0.101 0.000 1.008 257 T CB 1.512 70.421 68.868 0.069 0.000 1.129 257 T HN 1.433 nan 8.240 nan 0.000 0.480 258 G N 2.537 111.442 108.800 0.175 0.000 2.561 258 G HA2 0.702 4.677 3.960 0.024 0.000 0.310 258 G HA3 0.702 4.677 3.960 0.024 0.000 0.310 258 G C -2.006 173.010 174.900 0.193 0.000 1.292 258 G CA -0.774 44.470 45.100 0.240 0.000 0.811 258 G HN 0.726 nan 8.290 nan 0.000 0.482 259 R N -1.199 119.435 120.500 0.225 0.000 2.774 259 R HA 0.620 4.974 4.340 0.024 0.000 0.272 259 R C -1.666 174.809 176.300 0.292 0.000 1.000 259 R CA -0.660 55.562 56.100 0.204 0.000 0.906 259 R CB 1.726 32.087 30.300 0.102 0.000 1.227 259 R HN 0.926 nan 8.270 nan 0.000 0.468 260 Y N -2.315 118.016 120.300 0.051 0.000 2.625 260 Y HA 0.427 4.992 4.550 0.025 0.000 0.338 260 Y C -0.865 175.057 175.900 0.036 0.000 1.123 260 Y CA -1.674 56.458 58.100 0.053 0.000 1.046 260 Y CB 0.877 39.358 38.460 0.035 0.000 1.299 260 Y HN 0.429 nan 8.280 nan 0.000 0.464 261 D N 1.445 121.810 120.400 -0.059 0.000 2.346 261 D HA 0.130 4.784 4.640 0.024 0.000 0.260 261 D C 0.490 176.631 176.300 -0.265 0.000 1.252 261 D CA 0.465 54.387 54.000 -0.131 0.000 0.895 261 D CB 0.798 41.611 40.800 0.021 0.000 1.097 261 D HN 0.682 nan 8.370 nan 0.000 0.489 262 S N 2.302 117.738 115.700 -0.440 0.000 2.743 262 S HA 0.400 4.884 4.470 0.024 0.000 0.230 262 S C 0.544 175.086 174.600 -0.098 0.000 0.950 262 S CA -0.257 57.727 58.200 -0.359 0.000 0.976 262 S CB 0.160 63.102 63.200 -0.429 0.000 0.779 262 S HN 0.496 nan 8.310 nan 0.000 0.487 263 A N 2.034 124.825 122.820 -0.048 0.000 3.411 263 A HA 0.491 4.825 4.320 0.024 0.000 0.238 263 A C -2.687 174.910 177.584 0.022 0.000 1.140 263 A CA -0.966 51.069 52.037 -0.003 0.000 0.980 263 A CB 0.250 19.239 19.000 -0.018 0.000 1.371 263 A HN 0.417 nan 8.150 nan 0.000 0.700 264 P HA 0.427 nan 4.420 nan 0.000 0.273 264 P C 0.422 177.757 177.300 0.058 0.000 1.250 264 P CA 0.151 63.294 63.100 0.071 0.000 0.793 264 P CB 0.829 32.599 31.700 0.117 0.000 1.011 265 A N 0.935 123.787 122.820 0.054 0.000 2.366 265 A HA 0.312 4.646 4.320 0.024 0.000 0.249 265 A C 1.349 178.962 177.584 0.049 0.000 1.084 265 A CA 0.281 52.345 52.037 0.044 0.000 0.794 265 A CB -0.585 18.438 19.000 0.039 0.000 1.034 265 A HN 0.641 nan 8.150 nan 0.000 0.491 266 T N -1.575 113.004 114.554 0.041 0.000 3.107 266 T HA 0.083 4.447 4.350 0.024 0.000 0.249 266 T C 0.632 175.354 174.700 0.037 0.000 1.096 266 T CA 0.654 62.779 62.100 0.041 0.000 1.012 266 T CB -0.551 68.337 68.868 0.035 0.000 0.977 266 T HN 0.742 nan 8.240 nan 0.000 0.527 267 D N 3.140 123.561 120.400 0.035 0.000 2.084 267 D HA 0.142 4.796 4.640 0.024 0.000 0.231 267 D C 1.823 178.143 176.300 0.033 0.000 1.023 267 D CA 1.536 55.554 54.000 0.030 0.000 0.934 267 D CB -0.916 39.900 40.800 0.027 0.000 1.205 267 D HN 0.438 nan 8.370 nan 0.000 0.485 268 G N -1.895 106.926 108.800 0.035 0.000 3.941 268 G HA2 0.150 4.124 3.960 0.024 0.000 0.222 268 G HA3 0.150 4.124 3.960 0.024 0.000 0.222 268 G C -0.092 174.831 174.900 0.039 0.000 1.118 268 G CA -0.079 45.042 45.100 0.035 0.000 0.880 268 G HN 0.321 nan 8.290 nan 0.000 0.546 269 S N 0.619 116.345 115.700 0.043 0.000 2.566 269 S HA 0.465 4.949 4.470 0.024 0.000 0.280 269 S C 1.107 175.746 174.600 0.066 0.000 1.343 269 S CA 0.300 58.530 58.200 0.049 0.000 1.036 269 S CB 1.142 64.372 63.200 0.050 0.000 0.866 269 S HN 0.564 nan 8.310 nan 0.000 0.526 270 G N 0.664 109.503 108.800 0.066 0.000 2.616 270 G HA2 0.420 4.394 3.960 0.024 0.000 0.268 270 G HA3 0.420 4.394 3.960 0.024 0.000 0.268 270 G C -0.589 174.397 174.900 0.143 0.000 1.213 270 G CA -0.562 44.590 45.100 0.088 0.000 0.926 270 G HN 0.587 nan 8.290 nan 0.000 0.523 271 T N 0.889 115.579 114.554 0.226 0.000 2.733 271 T HA 0.529 4.893 4.350 0.024 0.000 0.294 271 T C 0.624 175.461 174.700 0.229 0.000 0.956 271 T CA -0.000 62.251 62.100 0.252 0.000 0.987 271 T CB 1.047 70.127 68.868 0.354 0.000 0.920 271 T HN 0.808 nan 8.240 nan 0.000 0.470 272 A N 4.189 127.113 122.820 0.174 0.000 2.477 272 A HA 0.590 4.924 4.320 0.024 0.000 0.246 272 A C -0.183 177.521 177.584 0.200 0.000 1.078 272 A CA -0.180 51.950 52.037 0.156 0.000 0.770 272 A CB -0.445 18.619 19.000 0.106 0.000 1.011 272 A HN 0.785 nan 8.150 nan 0.000 0.494 273 L N -0.511 120.834 121.223 0.203 0.000 2.720 273 L HA 1.028 5.383 4.340 0.024 0.000 0.261 273 L C -0.167 176.836 176.870 0.223 0.000 1.046 273 L CA -0.091 54.903 54.840 0.256 0.000 0.886 273 L CB 1.122 43.362 42.059 0.303 0.000 1.493 273 L HN 1.214 nan 8.230 nan 0.000 0.407 274 G N -1.203 107.762 108.800 0.275 0.000 2.673 274 G HA2 0.681 4.655 3.960 0.024 0.000 0.292 274 G HA3 0.681 4.655 3.960 0.024 0.000 0.292 274 G C -2.474 172.641 174.900 0.358 0.000 1.450 274 G CA -0.043 45.168 45.100 0.185 0.000 0.837 274 G HN 1.562 nan 8.290 nan 0.000 0.505 275 W N -0.539 120.833 121.300 0.120 0.000 3.066 275 W HA 0.795 5.466 4.660 0.019 0.000 0.330 275 W C -1.179 175.437 176.519 0.162 0.000 1.253 275 W CA -1.185 56.220 57.345 0.101 0.000 1.187 275 W CB 0.908 30.403 29.460 0.058 0.000 1.434 275 W HN 0.628 nan 8.180 nan 0.000 0.572 276 T N 1.656 116.406 114.554 0.326 0.000 2.893 276 T HA 0.670 5.034 4.350 0.024 0.000 0.291 276 T C -1.587 173.215 174.700 0.171 0.000 1.028 276 T CA -0.691 61.512 62.100 0.173 0.000 0.995 276 T CB 1.951 70.859 68.868 0.066 0.000 1.051 276 T HN 0.484 nan 8.240 nan 0.000 0.470 277 V N 1.931 121.834 119.914 -0.017 0.000 2.524 277 V HA 0.700 4.834 4.120 0.024 0.000 0.297 277 V C -0.202 175.527 176.094 -0.609 0.000 1.035 277 V CA -0.970 61.141 62.300 -0.316 0.000 0.867 277 V CB 1.579 33.038 31.823 -0.607 0.000 1.004 277 V HN 1.127 nan 8.190 nan 0.000 0.426 278 A N 4.043 126.628 122.820 -0.392 0.000 2.301 278 A HA 0.574 4.908 4.320 0.024 0.000 0.298 278 A C -0.471 176.887 177.584 -0.375 0.000 1.185 278 A CA -0.381 51.474 52.037 -0.303 0.000 0.830 278 A CB 0.243 19.197 19.000 -0.077 0.000 1.112 278 A HN 0.931 nan 8.150 nan 0.000 0.508 279 W N 2.620 123.882 121.300 -0.062 0.000 1.564 279 W HA 0.323 4.996 4.660 0.022 0.000 0.448 279 W C 0.775 177.355 176.519 0.102 0.000 0.601 279 W CA 0.063 57.308 57.345 -0.166 0.000 2.326 279 W CB 0.080 29.379 29.460 -0.267 0.000 1.355 279 W HN 0.594 nan 8.180 nan 0.000 0.382 280 K N 2.933 123.572 120.400 0.399 0.000 2.507 280 K HA 0.246 4.580 4.320 0.024 0.000 0.251 280 K C -0.704 176.072 176.600 0.294 0.000 0.943 280 K CA -0.529 55.948 56.287 0.317 0.000 0.794 280 K CB 1.006 33.590 32.500 0.141 0.000 1.188 280 K HN 0.195 nan 8.250 nan 0.000 0.428 281 N N 1.499 120.303 118.700 0.174 0.000 3.157 281 N HA 0.200 4.954 4.740 0.024 0.000 0.291 281 N C -0.224 175.266 175.510 -0.034 0.000 1.515 281 N CA -0.775 52.271 53.050 -0.007 0.000 0.807 281 N CB 0.124 38.459 38.487 -0.253 0.000 1.672 281 N HN 0.404 nan 8.380 nan 0.000 0.592 282 N N -0.869 117.746 118.700 -0.142 0.000 2.626 282 N HA -0.018 4.737 4.740 0.024 0.000 0.193 282 N C -0.125 175.071 175.510 -0.522 0.000 1.213 282 N CA 0.769 53.625 53.050 -0.324 0.000 0.914 282 N CB -0.205 38.019 38.487 -0.440 0.000 0.994 282 N HN 0.497 nan 8.380 nan 0.000 0.447 283 Y N -0.378 119.910 120.300 -0.020 0.000 2.638 283 Y HA 0.326 4.891 4.550 0.024 0.000 0.275 283 Y C 0.907 176.824 175.900 0.029 0.000 1.122 283 Y CA -0.133 57.967 58.100 0.001 0.000 1.266 283 Y CB 0.677 39.133 38.460 -0.007 0.000 1.317 283 Y HN -0.203 nan 8.280 nan 0.000 0.501 284 R N -0.058 120.565 120.500 0.205 0.000 2.799 284 R HA 0.423 4.777 4.340 0.024 0.000 0.270 284 R C -1.605 174.780 176.300 0.141 0.000 1.010 284 R CA -0.949 55.249 56.100 0.164 0.000 0.916 284 R CB 1.476 31.900 30.300 0.207 0.000 1.228 284 R HN -0.168 nan 8.270 nan 0.000 0.469 285 N N 0.135 118.851 118.700 0.027 0.000 2.571 285 N HA 0.260 5.014 4.740 0.024 0.000 0.286 285 N C -1.064 174.276 175.510 -0.284 0.000 1.138 285 N CA -0.225 52.758 53.050 -0.112 0.000 0.859 285 N CB 2.023 40.360 38.487 -0.251 0.000 1.414 285 N HN 0.725 nan 8.380 nan 0.000 0.529 286 A N 2.211 124.979 122.820 -0.088 0.000 2.278 286 A HA 0.132 4.466 4.320 0.024 0.000 0.212 286 A C 0.020 177.605 177.584 0.002 0.000 1.213 286 A CA 0.045 52.045 52.037 -0.061 0.000 0.840 286 A CB -0.572 18.409 19.000 -0.033 0.000 0.866 286 A HN 0.773 nan 8.150 nan 0.000 0.489 287 H N 0.542 119.677 119.070 0.109 0.000 2.604 287 H HA -0.149 4.421 4.556 0.024 0.000 0.324 287 H C 0.041 175.417 175.328 0.081 0.000 1.068 287 H CA 0.983 57.079 56.048 0.081 0.000 1.091 287 H CB -1.989 27.801 29.762 0.047 0.000 1.611 287 H HN 0.842 nan 8.280 nan 0.000 0.387 288 S N -1.658 114.166 115.700 0.206 0.000 2.595 288 S HA 0.859 5.343 4.470 0.024 0.000 0.270 288 S C -0.944 173.811 174.600 0.258 0.000 1.145 288 S CA -0.566 57.755 58.200 0.203 0.000 0.825 288 S CB 2.565 65.866 63.200 0.169 0.000 1.107 288 S HN 1.027 nan 8.310 nan 0.000 0.461 289 A N 0.701 123.627 122.820 0.176 0.000 2.520 289 A HA 0.861 5.195 4.320 0.024 0.000 0.298 289 A C -0.595 176.990 177.584 0.002 0.000 1.051 289 A CA -0.707 51.334 52.037 0.006 0.000 0.690 289 A CB 1.758 20.733 19.000 -0.042 0.000 1.281 289 A HN 0.887 nan 8.150 nan 0.000 0.402 290 T N 1.891 116.370 114.554 -0.126 0.000 2.856 290 T HA 0.744 5.108 4.350 0.024 0.000 0.283 290 T C -0.128 174.341 174.700 -0.384 0.000 1.008 290 T CA -0.130 61.788 62.100 -0.303 0.000 0.997 290 T CB 1.496 70.040 68.868 -0.540 0.000 0.992 290 T HN 1.055 nan 8.240 nan 0.000 0.454 291 T N 0.042 114.352 114.554 -0.406 0.000 2.848 291 T HA 0.592 4.956 4.350 0.024 0.000 0.285 291 T C -1.051 173.421 174.700 -0.380 0.000 0.995 291 T CA -0.862 61.085 62.100 -0.254 0.000 0.970 291 T CB 1.071 69.865 68.868 -0.123 0.000 0.976 291 T HN 0.557 nan 8.240 nan 0.000 0.441 292 W N 1.787 122.702 121.300 -0.642 0.000 2.520 292 W HA 0.603 5.275 4.660 0.020 0.000 0.323 292 W C 0.114 176.308 176.519 -0.543 0.000 1.062 292 W CA -0.877 56.069 57.345 -0.666 0.000 1.215 292 W CB 2.241 30.864 29.460 -1.395 0.000 1.340 292 W HN 0.708 nan 8.180 nan 0.000 0.516 293 S N 1.701 117.367 115.700 -0.056 0.000 2.532 293 S HA 0.863 5.347 4.470 0.024 0.000 0.299 293 S C -0.131 174.494 174.600 0.042 0.000 1.105 293 S CA 0.020 58.210 58.200 -0.017 0.000 1.018 293 S CB 1.426 64.621 63.200 -0.008 0.000 1.021 293 S HN 0.768 nan 8.310 nan 0.000 0.483 294 G N 2.692 111.537 108.800 0.075 0.000 2.474 294 G HA2 0.537 4.511 3.960 0.024 0.000 0.234 294 G HA3 0.537 4.511 3.960 0.024 0.000 0.234 294 G C -2.022 172.958 174.900 0.133 0.000 1.204 294 G CA -0.467 44.700 45.100 0.111 0.000 0.939 294 G HN 0.936 nan 8.290 nan 0.000 0.491 295 Q N -1.313 118.576 119.800 0.148 0.000 2.391 295 Q HA 0.587 4.941 4.340 0.024 0.000 0.279 295 Q C -2.037 174.067 176.000 0.174 0.000 1.028 295 Q CA -1.029 54.872 55.803 0.162 0.000 0.836 295 Q CB 2.418 31.230 28.738 0.124 0.000 1.414 295 Q HN 0.801 nan 8.270 nan 0.000 0.397 296 Y N 1.595 121.937 120.300 0.069 0.000 2.308 296 Y HA 0.591 5.158 4.550 0.027 0.000 0.329 296 Y C -1.437 174.517 175.900 0.091 0.000 1.111 296 Y CA -0.475 57.653 58.100 0.047 0.000 1.179 296 Y CB 1.491 39.960 38.460 0.014 0.000 1.201 296 Y HN 0.504 nan 8.280 nan 0.000 0.483 297 V N 7.428 126.921 119.914 -0.702 0.000 2.443 297 V HA 0.469 4.603 4.120 0.024 0.000 0.293 297 V C 0.567 176.184 176.094 -0.796 0.000 1.021 297 V CA -0.298 61.689 62.300 -0.522 0.000 0.848 297 V CB 0.922 32.636 31.823 -0.181 0.000 0.998 297 V HN 1.109 nan 8.190 nan 0.000 0.424 298 G N 2.845 111.258 108.800 -0.645 0.000 2.514 298 G HA2 0.662 4.637 3.960 0.024 0.000 0.245 298 G HA3 0.662 4.637 3.960 0.024 0.000 0.245 298 G C 0.484 175.349 174.900 -0.058 0.000 1.488 298 G CA 0.400 45.351 45.100 -0.249 0.000 1.063 298 G HN 1.696 nan 8.290 nan 0.000 0.557 299 G N -2.471 106.353 108.800 0.040 0.000 2.610 299 G HA2 0.324 4.298 3.960 0.024 0.000 0.304 299 G HA3 0.324 4.298 3.960 0.024 0.000 0.304 299 G C 1.050 175.975 174.900 0.042 0.000 1.309 299 G CA 0.772 45.893 45.100 0.035 0.000 0.906 299 G HN 1.695 nan 8.290 nan 0.000 0.521 300 A N -0.414 122.425 122.820 0.032 0.000 1.849 300 A HA 0.086 4.420 4.320 0.024 0.000 0.217 300 A C 1.552 179.155 177.584 0.032 0.000 1.202 300 A CA 2.393 54.447 52.037 0.028 0.000 0.629 300 A CB -0.439 18.574 19.000 0.023 0.000 0.834 300 A HN 0.868 nan 8.150 nan 0.000 0.447 301 E N 0.568 120.790 120.200 0.036 0.000 2.232 301 E HA 0.458 4.822 4.350 0.024 0.000 0.296 301 E C -0.168 176.479 176.600 0.078 0.000 1.372 301 E CA -0.442 55.988 56.400 0.051 0.000 1.527 301 E CB -0.150 29.581 29.700 0.052 0.000 1.424 301 E HN 0.576 nan 8.360 nan 0.000 0.485 302 A N 2.814 125.689 122.820 0.092 0.000 2.603 302 A HA -0.000 4.334 4.320 0.024 0.000 0.235 302 A C 0.213 178.004 177.584 0.344 0.000 1.035 302 A CA 0.749 52.886 52.037 0.166 0.000 0.755 302 A CB 0.310 19.489 19.000 0.298 0.000 0.954 302 A HN 0.521 nan 8.150 nan 0.000 0.511 303 R N 0.794 121.460 120.500 0.276 0.000 2.774 303 R HA 0.646 5.001 4.340 0.024 0.000 0.272 303 R C -1.450 174.961 176.300 0.185 0.000 1.000 303 R CA -0.770 55.546 56.100 0.361 0.000 0.906 303 R CB 1.959 32.385 30.300 0.211 0.000 1.227 303 R HN 0.678 nan 8.270 nan 0.000 0.468 304 I N 2.051 122.740 120.570 0.199 0.000 2.439 304 I HA 0.283 4.467 4.170 0.024 0.000 0.283 304 I C -1.027 175.254 176.117 0.275 0.000 1.023 304 I CA -0.701 60.672 61.300 0.122 0.000 1.100 304 I CB 1.954 39.897 38.000 -0.094 0.000 1.238 304 I HN 0.483 nan 8.210 nan 0.000 0.445 305 N N 4.259 123.086 118.700 0.211 0.000 2.419 305 N HA 0.605 5.359 4.740 0.024 0.000 0.277 305 N C -0.457 175.193 175.510 0.234 0.000 1.006 305 N CA -0.457 52.726 53.050 0.220 0.000 0.923 305 N CB 1.800 40.372 38.487 0.141 0.000 1.140 305 N HN 0.622 nan 8.380 nan 0.000 0.488 306 T N -1.117 113.617 114.554 0.301 0.000 2.841 306 T HA 0.485 4.849 4.350 0.024 0.000 0.296 306 T C -1.047 173.812 174.700 0.265 0.000 1.166 306 T CA -0.896 61.375 62.100 0.285 0.000 1.007 306 T CB 1.672 70.787 68.868 0.411 0.000 1.253 306 T HN 0.327 nan 8.240 nan 0.000 0.511 307 Q N 0.528 120.426 119.800 0.162 0.000 2.394 307 Q HA 0.601 4.956 4.340 0.024 0.000 0.273 307 Q C -1.341 174.663 176.000 0.008 0.000 1.089 307 Q CA -0.977 54.834 55.803 0.014 0.000 0.812 307 Q CB 2.497 31.201 28.738 -0.056 0.000 1.353 307 Q HN 0.821 nan 8.270 nan 0.000 0.438 308 W N 2.223 123.402 121.300 -0.203 0.000 2.962 308 W HA 0.737 5.407 4.660 0.018 0.000 0.341 308 W C -2.044 174.270 176.519 -0.342 0.000 1.155 308 W CA -1.036 56.044 57.345 -0.442 0.000 1.165 308 W CB 0.733 29.638 29.460 -0.924 0.000 1.435 308 W HN 0.430 nan 8.180 nan 0.000 0.546 309 L N 3.320 124.574 121.223 0.051 0.000 2.356 309 L HA 0.514 4.868 4.340 0.024 0.000 0.277 309 L C -0.671 176.230 176.870 0.051 0.000 0.996 309 L CA -0.943 53.919 54.840 0.037 0.000 0.822 309 L CB 2.201 44.233 42.059 -0.045 0.000 1.256 309 L HN 0.439 nan 8.230 nan 0.000 0.413 310 L N 3.244 124.548 121.223 0.135 0.000 2.294 310 L HA 0.551 4.905 4.340 0.024 0.000 0.283 310 L C -0.714 176.172 176.870 0.026 0.000 1.015 310 L CA 0.031 54.900 54.840 0.047 0.000 0.831 310 L CB 1.516 43.598 42.059 0.038 0.000 1.217 310 L HN 0.552 nan 8.230 nan 0.000 0.420 311 T N 2.595 117.158 114.554 0.015 0.000 2.794 311 T HA 0.411 4.775 4.350 0.024 0.000 0.280 311 T C -0.207 174.507 174.700 0.023 0.000 0.987 311 T CA -0.362 61.742 62.100 0.007 0.000 0.993 311 T CB 1.563 70.431 68.868 0.001 0.000 0.939 311 T HN 0.566 nan 8.240 nan 0.000 0.449 312 S N 1.490 117.192 115.700 0.004 0.000 2.565 312 S HA 0.642 5.126 4.470 0.024 0.000 0.290 312 S C 0.737 175.345 174.600 0.014 0.000 1.150 312 S CA -0.878 57.334 58.200 0.019 0.000 1.058 312 S CB 1.346 64.541 63.200 -0.009 0.000 1.032 312 S HN 0.899 nan 8.310 nan 0.000 0.510 313 G N 1.922 110.746 108.800 0.040 0.000 2.361 313 G HA2 0.458 4.432 3.960 0.024 0.000 0.260 313 G HA3 0.458 4.432 3.960 0.024 0.000 0.260 313 G C 0.077 174.965 174.900 -0.019 0.000 1.261 313 G CA -0.221 44.886 45.100 0.012 0.000 0.897 313 G HN 0.699 nan 8.290 nan 0.000 0.499 314 T N -0.969 113.567 114.554 -0.030 0.000 2.887 314 T HA 0.744 5.108 4.350 0.024 0.000 0.292 314 T C 0.486 175.167 174.700 -0.032 0.000 1.087 314 T CA -0.196 61.879 62.100 -0.043 0.000 1.009 314 T CB 1.562 70.392 68.868 -0.063 0.000 1.203 314 T HN 0.776 nan 8.240 nan 0.000 0.518 315 T N -0.954 113.583 114.554 -0.029 0.000 2.816 315 T HA 0.372 4.737 4.350 0.024 0.000 0.282 315 T C 1.065 175.764 174.700 -0.000 0.000 0.993 315 T CA -0.385 61.706 62.100 -0.014 0.000 0.994 315 T CB 0.561 69.424 68.868 -0.009 0.000 1.025 315 T HN 0.723 nan 8.240 nan 0.000 0.529 316 E N 0.572 120.779 120.200 0.012 0.000 2.110 316 E HA -0.036 4.328 4.350 0.024 0.000 0.193 316 E C 2.269 178.903 176.600 0.056 0.000 0.988 316 E CA 1.205 57.622 56.400 0.029 0.000 0.804 316 E CB -0.438 29.278 29.700 0.028 0.000 0.745 316 E HN 0.797 nan 8.360 nan 0.000 0.458 317 A N 0.611 123.466 122.820 0.058 0.000 2.209 317 A HA -0.056 4.278 4.320 0.024 0.000 0.212 317 A C 1.206 178.875 177.584 0.141 0.000 1.158 317 A CA 0.771 52.869 52.037 0.101 0.000 0.742 317 A CB 0.064 19.112 19.000 0.079 0.000 0.790 317 A HN 0.115 nan 8.150 nan 0.000 0.472 318 N N -1.053 117.676 118.700 0.048 0.000 2.170 318 N HA 0.220 4.974 4.740 0.024 0.000 0.222 318 N C 1.331 176.741 175.510 -0.165 0.000 1.218 318 N CA 0.722 53.722 53.050 -0.083 0.000 0.889 318 N CB 0.458 38.877 38.487 -0.113 0.000 1.083 318 N HN 0.350 nan 8.380 nan 0.000 0.520 319 A N 1.348 124.157 122.820 -0.018 0.000 1.978 319 A HA -0.134 4.200 4.320 0.024 0.000 0.220 319 A C 1.926 179.514 177.584 0.006 0.000 1.170 319 A CA 0.964 52.996 52.037 -0.009 0.000 0.636 319 A CB -0.948 18.080 19.000 0.046 0.000 0.810 319 A HN 0.628 nan 8.150 nan 0.000 0.448 320 W N 1.304 122.602 121.300 -0.005 0.000 2.392 320 W HA -0.118 4.556 4.660 0.023 0.000 0.279 320 W C 0.822 177.337 176.519 -0.007 0.000 1.225 320 W CA 1.253 58.593 57.345 -0.007 0.000 1.233 320 W CB -0.467 28.989 29.460 -0.008 0.000 1.122 320 W HN 0.490 nan 8.180 nan 0.000 0.561 321 K N 1.545 121.447 120.400 -0.831 0.000 2.832 321 K HA 0.268 4.603 4.320 0.024 0.000 0.211 321 K C 1.105 177.460 176.600 -0.408 0.000 1.112 321 K CA 0.535 56.331 56.287 -0.817 0.000 1.108 321 K CB 0.024 31.654 32.500 -1.451 0.000 0.899 321 K HN -0.017 nan 8.250 nan 0.000 0.464 322 S N -0.486 115.075 115.700 -0.232 0.000 2.501 322 S HA 0.015 4.500 4.470 0.024 0.000 0.220 322 S C 0.359 174.908 174.600 -0.086 0.000 0.997 322 S CA -0.024 58.093 58.200 -0.137 0.000 0.919 322 S CB -0.046 63.105 63.200 -0.080 0.000 0.778 322 S HN 0.244 nan 8.310 nan 0.000 0.523 323 T N 2.383 116.892 114.554 -0.075 0.000 2.841 323 T HA 0.604 4.968 4.350 0.024 0.000 0.285 323 T C -0.692 173.987 174.700 -0.034 0.000 0.991 323 T CA -0.608 61.469 62.100 -0.039 0.000 0.966 323 T CB 1.620 70.473 68.868 -0.025 0.000 0.962 323 T HN 0.178 nan 8.240 nan 0.000 0.438 324 L N 2.608 123.833 121.223 0.004 0.000 2.375 324 L HA 0.852 5.206 4.340 0.024 0.000 0.268 324 L C -0.303 176.543 176.870 -0.039 0.000 1.058 324 L CA -1.065 53.784 54.840 0.015 0.000 0.803 324 L CB 1.684 43.818 42.059 0.125 0.000 1.212 324 L HN 0.353 nan 8.230 nan 0.000 0.451 325 V N 0.973 120.736 119.914 -0.253 0.000 2.760 325 V HA 0.951 5.085 4.120 0.024 0.000 0.309 325 V C -0.354 175.117 176.094 -1.038 0.000 1.077 325 V CA 0.144 62.123 62.300 -0.537 0.000 0.910 325 V CB 1.771 33.408 31.823 -0.311 0.000 1.008 325 V HN 0.850 nan 8.190 nan 0.000 0.424 326 G N 4.092 111.758 108.800 -1.890 0.000 2.782 326 G HA2 0.743 4.717 3.960 0.024 0.000 0.304 326 G HA3 0.743 4.717 3.960 0.024 0.000 0.304 326 G C -1.559 172.534 174.900 -1.345 0.000 1.315 326 G CA -0.243 43.762 45.100 -1.824 0.000 0.791 326 G HN 1.521 nan 8.290 nan 0.000 0.519 327 H N -1.511 117.160 119.070 -0.665 0.000 2.865 327 H HA 0.774 5.340 4.556 0.017 0.000 0.362 327 H C -1.986 173.489 175.328 0.246 0.000 1.114 327 H CA -0.949 55.007 56.048 -0.154 0.000 1.208 327 H CB 2.554 32.254 29.762 -0.105 0.000 1.727 327 H HN 0.285 nan 8.280 nan 0.000 0.534 328 D N 1.845 122.521 120.400 0.460 0.000 2.738 328 D HA 0.384 5.038 4.640 0.024 0.000 0.237 328 D C -0.679 175.740 176.300 0.199 0.000 1.123 328 D CA -0.513 53.665 54.000 0.296 0.000 0.856 328 D CB 2.463 43.469 40.800 0.343 0.000 1.552 328 D HN 0.650 nan 8.370 nan 0.000 0.480 329 T N 1.660 116.225 114.554 0.017 0.000 2.792 329 T HA 0.516 4.880 4.350 0.024 0.000 0.280 329 T C -0.537 174.137 174.700 -0.043 0.000 0.990 329 T CA -0.445 61.716 62.100 0.102 0.000 0.960 329 T CB 0.312 69.260 68.868 0.133 0.000 0.939 329 T HN 0.059 nan 8.240 nan 0.000 0.439 330 F N 2.300 122.398 119.950 0.245 0.000 2.469 330 F HA 0.652 5.197 4.527 0.030 0.000 0.332 330 F C 1.066 177.170 175.800 0.508 0.000 1.103 330 F CA -0.700 57.501 58.000 0.334 0.000 0.979 330 F CB 1.973 41.119 39.000 0.243 0.000 1.137 330 F HN 0.557 nan 8.300 nan 0.000 0.463 331 T N -1.650 113.323 114.554 0.698 0.000 2.887 331 T HA 0.412 4.776 4.350 0.024 0.000 0.292 331 T C 0.095 175.021 174.700 0.377 0.000 1.087 331 T CA -1.064 61.368 62.100 0.554 0.000 1.009 331 T CB 1.945 70.997 68.868 0.306 0.000 1.203 331 T HN 0.579 nan 8.240 nan 0.000 0.518 332 K N 0.500 120.888 120.400 -0.019 0.000 2.476 332 K HA 0.338 4.672 4.320 0.024 0.000 0.196 332 K C 0.221 176.884 176.600 0.105 0.000 1.025 332 K CA -0.105 56.047 56.287 -0.224 0.000 1.138 332 K CB 0.012 32.197 32.500 -0.525 0.000 0.860 332 K HN 0.354 nan 8.250 nan 0.000 0.515 333 V N 0.000 120.040 119.914 0.210 0.000 2.409 333 V HA 0.000 4.134 4.120 0.024 0.000 0.244 333 V CA 0.000 62.384 62.300 0.139 0.000 1.235 333 V CB 0.000 31.864 31.823 0.069 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556