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 1lcv_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 3.975 3.960 0.025 0.000 0.244 216 G C 0.000 174.839 174.900 -0.102 0.000 0.946 216 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 217 I N 2.312 122.585 120.570 -0.494 0.000 2.286 217 I HA -0.039 4.146 4.170 0.025 0.000 0.248 217 I C 1.185 177.218 176.117 -0.140 0.000 1.115 217 I CA 1.022 62.019 61.300 -0.505 0.000 1.392 217 I CB -0.484 37.031 38.000 -0.808 0.000 1.065 217 I HN 0.045 nan 8.210 nan 0.000 0.418 218 T N 1.660 116.096 114.554 -0.198 0.000 2.902 218 T HA 0.400 4.765 4.350 0.025 0.000 0.301 218 T C 0.317 174.953 174.700 -0.107 0.000 1.012 218 T CA 0.725 62.722 62.100 -0.171 0.000 1.151 218 T CB 0.792 69.560 68.868 -0.166 0.000 0.946 218 T HN 0.681 nan 8.240 nan 0.000 0.542 219 G N 2.300 111.002 108.800 -0.163 0.000 2.339 219 G HA2 0.292 4.267 3.960 0.025 0.000 0.275 219 G HA3 0.292 4.267 3.960 0.025 0.000 0.275 219 G C -1.051 173.663 174.900 -0.309 0.000 1.323 219 G CA -0.918 44.035 45.100 -0.245 0.000 0.927 219 G HN 0.663 nan 8.290 nan 0.000 0.486 220 T N 0.876 115.175 114.554 -0.426 0.000 2.770 220 T HA 0.618 4.983 4.350 0.025 0.000 0.283 220 T C -1.120 173.207 174.700 -0.620 0.000 0.988 220 T CA 0.104 61.939 62.100 -0.440 0.000 0.957 220 T CB 0.798 69.446 68.868 -0.367 0.000 0.930 220 T HN 0.457 nan 8.240 nan 0.000 0.443 221 W N 1.949 122.956 121.300 -0.489 0.000 2.799 221 W HA 0.697 5.367 4.660 0.016 0.000 0.349 221 W C -1.076 175.238 176.519 -0.341 0.000 1.100 221 W CA -0.913 56.289 57.345 -0.240 0.000 1.174 221 W CB 1.087 30.601 29.460 0.090 0.000 1.427 221 W HN 0.536 nan 8.180 nan 0.000 0.547 222 Y N 1.660 122.292 120.300 0.553 0.000 2.477 222 Y HA 0.325 4.890 4.550 0.024 0.000 0.347 222 Y C 0.315 176.378 175.900 0.272 0.000 0.981 222 Y CA -1.360 56.955 58.100 0.358 0.000 1.033 222 Y CB 1.400 39.962 38.460 0.169 0.000 1.245 222 Y HN 0.415 nan 8.280 nan 0.000 0.455 223 N N 0.609 119.399 118.700 0.150 0.000 2.563 223 N HA 0.103 4.858 4.740 0.025 0.000 0.288 223 N C 0.792 176.283 175.510 -0.031 0.000 1.246 223 N CA -0.774 52.125 53.050 -0.252 0.000 0.946 223 N CB 0.513 38.517 38.487 -0.805 0.000 1.213 223 N HN 0.644 nan 8.380 nan 0.000 0.578 224 Q N -0.068 119.701 119.800 -0.051 0.000 2.368 224 Q HA -0.083 4.273 4.340 0.025 0.000 0.210 224 Q C 1.053 177.065 176.000 0.020 0.000 0.982 224 Q CA 1.466 57.275 55.803 0.010 0.000 0.884 224 Q CB -0.701 28.049 28.738 0.019 0.000 0.933 224 Q HN 0.767 nan 8.270 nan 0.000 0.460 225 L N -0.636 120.600 121.223 0.021 0.000 2.509 225 L HA 0.237 4.592 4.340 0.025 0.000 0.222 225 L C 1.315 178.216 176.870 0.053 0.000 1.123 225 L CA 0.505 55.367 54.840 0.038 0.000 0.856 225 L CB -0.094 41.994 42.059 0.048 0.000 0.985 225 L HN 0.469 nan 8.230 nan 0.000 0.456 226 G N -0.666 108.179 108.800 0.075 0.000 2.163 226 G HA2 -0.234 3.741 3.960 0.025 0.000 0.213 226 G HA3 -0.234 3.741 3.960 0.025 0.000 0.213 226 G C 0.270 175.265 174.900 0.158 0.000 0.991 226 G CA 0.085 45.243 45.100 0.097 0.000 0.653 226 G HN 0.252 nan 8.290 nan 0.000 0.518 227 S N 0.735 116.529 115.700 0.157 0.000 2.585 227 S HA 0.547 5.032 4.470 0.025 0.000 0.273 227 S C 0.475 175.157 174.600 0.137 0.000 1.339 227 S CA 0.590 58.869 58.200 0.131 0.000 1.028 227 S CB 1.241 64.541 63.200 0.166 0.000 0.906 227 S HN 0.443 nan 8.310 nan 0.000 0.528 228 T N 3.419 117.965 114.554 -0.013 0.000 2.758 228 T HA 0.421 4.786 4.350 0.025 0.000 0.285 228 T C -0.933 173.621 174.700 -0.244 0.000 0.981 228 T CA -0.291 61.766 62.100 -0.071 0.000 0.965 228 T CB 0.218 69.086 68.868 -0.000 0.000 0.927 228 T HN 0.421 nan 8.240 nan 0.000 0.448 229 F N 5.050 124.775 119.950 -0.375 0.000 2.402 229 F HA 0.619 5.159 4.527 0.023 0.000 0.355 229 F C -1.073 174.548 175.800 -0.299 0.000 1.123 229 F CA -2.068 55.679 58.000 -0.421 0.000 1.021 229 F CB 0.367 39.080 39.000 -0.480 0.000 1.160 229 F HN 0.439 nan 8.300 nan 0.000 0.451 230 I N 7.899 128.199 120.570 -0.449 0.000 2.382 230 I HA 0.411 4.596 4.170 0.025 0.000 0.285 230 I C -0.934 174.788 176.117 -0.659 0.000 1.007 230 I CA -0.898 60.106 61.300 -0.493 0.000 1.142 230 I CB 1.332 39.173 38.000 -0.266 0.000 1.289 230 I HN 0.294 nan 8.210 nan 0.000 0.453 231 V N 2.615 122.049 119.914 -0.800 0.000 2.864 231 V HA 0.657 4.792 4.120 0.025 0.000 0.314 231 V C -0.076 175.770 176.094 -0.415 0.000 1.073 231 V CA -0.565 61.306 62.300 -0.715 0.000 0.956 231 V CB 1.914 33.123 31.823 -1.022 0.000 1.023 231 V HN 0.638 nan 8.190 nan 0.000 0.435 232 T N 2.299 116.663 114.554 -0.316 0.000 2.840 232 T HA 0.711 5.076 4.350 0.025 0.000 0.287 232 T C -0.252 174.331 174.700 -0.195 0.000 0.991 232 T CA -0.165 61.807 62.100 -0.215 0.000 0.964 232 T CB 1.478 70.260 68.868 -0.145 0.000 0.954 232 T HN 1.167 nan 8.240 nan 0.000 0.438 233 A N 2.753 125.452 122.820 -0.202 0.000 2.258 233 A HA 0.767 5.102 4.320 0.025 0.000 0.316 233 A C 0.732 178.325 177.584 0.015 0.000 1.279 233 A CA -0.643 51.292 52.037 -0.169 0.000 0.876 233 A CB 0.327 19.028 19.000 -0.498 0.000 1.170 233 A HN 0.931 nan 8.150 nan 0.000 0.520 234 G N 0.588 109.458 108.800 0.117 0.000 2.503 234 G HA2 0.469 4.444 3.960 0.025 0.000 0.257 234 G HA3 0.469 4.444 3.960 0.025 0.000 0.257 234 G C 1.057 176.040 174.900 0.138 0.000 1.214 234 G CA 0.121 45.276 45.100 0.092 0.000 0.839 234 G HN 1.324 nan 8.290 nan 0.000 0.559 235 A N 0.708 123.569 122.820 0.069 0.000 2.070 235 A HA -0.078 4.257 4.320 0.025 0.000 0.220 235 A C 1.932 179.518 177.584 0.003 0.000 1.159 235 A CA 1.971 54.040 52.037 0.053 0.000 0.656 235 A CB -0.210 18.805 19.000 0.025 0.000 0.800 235 A HN 0.720 nan 8.150 nan 0.000 0.453 236 D N -2.039 118.353 120.400 -0.013 0.000 2.347 236 D HA 0.188 4.843 4.640 0.025 0.000 0.213 236 D C 1.128 177.343 176.300 -0.143 0.000 0.985 236 D CA 1.080 55.045 54.000 -0.058 0.000 0.879 236 D CB -0.334 40.447 40.800 -0.031 0.000 0.919 236 D HN 0.822 nan 8.370 nan 0.000 0.526 237 G N -0.064 108.611 108.800 -0.208 0.000 2.143 237 G HA2 0.036 4.012 3.960 0.025 0.000 0.175 237 G HA3 0.036 4.012 3.960 0.025 0.000 0.175 237 G C 0.210 175.042 174.900 -0.113 0.000 1.004 237 G CA -0.016 44.764 45.100 -0.533 0.000 0.671 237 G HN 0.726 nan 8.290 nan 0.000 0.512 238 A N 0.085 122.971 122.820 0.110 0.000 2.303 238 A HA 0.882 5.217 4.320 0.025 0.000 0.317 238 A C 0.007 177.714 177.584 0.205 0.000 1.149 238 A CA -0.394 51.728 52.037 0.142 0.000 0.822 238 A CB 0.920 19.960 19.000 0.067 0.000 1.131 238 A HN 0.756 nan 8.150 nan 0.000 0.493 239 L N 1.688 122.994 121.223 0.140 0.000 2.333 239 L HA 0.604 4.959 4.340 0.025 0.000 0.280 239 L C -0.477 176.393 176.870 0.000 0.000 1.004 239 L CA -0.266 54.598 54.840 0.039 0.000 0.820 239 L CB 2.304 44.400 42.059 0.062 0.000 1.247 239 L HN 0.770 nan 8.230 nan 0.000 0.416 240 T N 1.491 116.001 114.554 -0.073 0.000 2.933 240 T HA 0.832 5.197 4.350 0.025 0.000 0.305 240 T C -0.168 174.452 174.700 -0.132 0.000 1.092 240 T CA -0.499 61.562 62.100 -0.065 0.000 1.008 240 T CB 2.390 71.232 68.868 -0.043 0.000 1.102 240 T HN 0.936 nan 8.240 nan 0.000 0.469 241 G N 1.204 109.946 108.800 -0.097 0.000 2.336 241 G HA2 0.546 4.521 3.960 0.025 0.000 0.286 241 G HA3 0.546 4.521 3.960 0.025 0.000 0.286 241 G C -1.095 173.780 174.900 -0.042 0.000 1.269 241 G CA -0.106 44.917 45.100 -0.129 0.000 0.873 241 G HN 0.999 nan 8.290 nan 0.000 0.494 242 T N -2.621 111.914 114.554 -0.032 0.000 2.907 242 T HA 0.717 5.082 4.350 0.025 0.000 0.292 242 T C -1.541 173.256 174.700 0.162 0.000 1.043 242 T CA -0.671 61.471 62.100 0.070 0.000 1.003 242 T CB 2.500 71.391 68.868 0.039 0.000 1.084 242 T HN 1.091 nan 8.240 nan 0.000 0.483 243 Y N 0.289 120.671 120.300 0.136 0.000 2.391 243 Y HA 0.584 5.148 4.550 0.024 0.000 0.341 243 Y C -0.519 175.586 175.900 0.343 0.000 0.965 243 Y CA -0.856 57.367 58.100 0.206 0.000 1.067 243 Y CB 2.000 40.539 38.460 0.132 0.000 1.199 243 Y HN 0.944 nan 8.280 nan 0.000 0.450 244 E N 3.889 124.164 120.200 0.124 0.000 2.185 244 E HA 0.342 4.707 4.350 0.025 0.000 0.261 244 E C -1.378 175.381 176.600 0.264 0.000 0.879 244 E CA -0.491 56.088 56.400 0.299 0.000 0.756 244 E CB 1.297 31.087 29.700 0.150 0.000 1.152 244 E HN 0.553 nan 8.360 nan 0.000 0.416 245 S N 2.740 118.728 115.700 0.481 0.000 2.562 245 S HA 0.444 4.929 4.470 0.025 0.000 0.275 245 S C 0.671 175.372 174.600 0.169 0.000 1.281 245 S CA 0.131 58.538 58.200 0.345 0.000 1.045 245 S CB 1.339 64.664 63.200 0.208 0.000 0.962 245 S HN 0.630 nan 8.310 nan 0.000 0.503 246 A N 3.854 126.747 122.820 0.121 0.000 2.218 246 A HA 0.424 4.759 4.320 0.025 0.000 0.209 246 A C 0.663 178.263 177.584 0.026 0.000 1.168 246 A CA 0.603 52.682 52.037 0.071 0.000 0.804 246 A CB -0.391 18.651 19.000 0.069 0.000 0.834 246 A HN 1.223 nan 8.150 nan 0.000 0.482 247 V N -5.594 114.316 119.914 -0.007 0.000 3.160 247 V HA 0.915 5.050 4.120 0.025 0.000 0.310 247 V C 0.263 176.272 176.094 -0.141 0.000 1.181 247 V CA -0.395 61.871 62.300 -0.058 0.000 1.047 247 V CB 0.789 32.578 31.823 -0.057 0.000 1.068 247 V HN 1.867 nan 8.190 nan 0.000 0.441 248 G N 1.711 110.424 108.800 -0.146 0.000 2.728 248 G HA2 -0.184 3.791 3.960 0.025 0.000 0.294 248 G HA3 -0.184 3.791 3.960 0.025 0.000 0.294 248 G C -0.377 174.418 174.900 -0.174 0.000 1.342 248 G CA 0.155 45.126 45.100 -0.214 0.000 0.866 248 G HN 1.892 nan 8.290 nan 0.000 0.534 249 N N 1.128 119.705 118.700 -0.204 0.000 3.050 249 N HA 0.576 5.332 4.740 0.025 0.000 0.289 249 N C 0.125 175.577 175.510 -0.096 0.000 1.209 249 N CA 1.163 54.143 53.050 -0.117 0.000 1.154 249 N CB -0.528 37.898 38.487 -0.101 0.000 1.444 249 N HN 1.564 nan 8.380 nan 0.000 0.529 250 A N 1.747 124.553 122.820 -0.023 0.000 2.589 250 A HA 0.620 4.955 4.320 0.025 0.000 0.296 250 A C -1.357 176.377 177.584 0.249 0.000 1.062 250 A CA -0.893 51.246 52.037 0.169 0.000 0.686 250 A CB 1.108 20.096 19.000 -0.020 0.000 1.282 250 A HN 0.541 nan 8.150 nan 0.000 0.404 251 E N 0.965 121.398 120.200 0.388 0.000 2.343 251 E HA 0.692 5.058 4.350 0.025 0.000 0.278 251 E C -0.112 176.549 176.600 0.101 0.000 0.910 251 E CA -0.153 56.352 56.400 0.174 0.000 0.757 251 E CB 1.698 31.409 29.700 0.018 0.000 1.218 251 E HN 1.987 nan 8.360 nan 0.000 0.435 252 S N 0.800 116.514 115.700 0.025 0.000 3.569 252 S HA -0.206 4.280 4.470 0.025 0.000 0.635 252 S C -0.456 174.171 174.600 0.046 0.000 2.396 252 S CA 0.577 58.757 58.200 -0.033 0.000 2.612 252 S CB -0.349 62.756 63.200 -0.158 0.000 0.331 252 S HN 0.725 nan 8.310 nan 0.000 1.764 253 R N 0.012 120.502 120.500 -0.016 0.000 2.500 253 R HA 0.603 4.958 4.340 0.025 0.000 0.275 253 R C -1.112 175.103 176.300 -0.143 0.000 1.051 253 R CA -0.186 55.942 56.100 0.048 0.000 1.088 253 R CB 0.496 30.828 30.300 0.053 0.000 1.063 253 R HN 0.489 nan 8.270 nan 0.000 0.511 254 Y N -0.420 119.983 120.300 0.171 0.000 2.477 254 Y HA 0.248 4.813 4.550 0.025 0.000 0.347 254 Y C 0.056 175.987 175.900 0.051 0.000 0.981 254 Y CA -1.029 57.132 58.100 0.102 0.000 1.033 254 Y CB 1.569 40.060 38.460 0.053 0.000 1.245 254 Y HN 0.192 nan 8.280 nan 0.000 0.455 255 V N 4.517 124.522 119.914 0.151 0.000 2.843 255 V HA 0.244 4.379 4.120 0.025 0.000 0.305 255 V C -0.230 175.910 176.094 0.077 0.000 1.065 255 V CA -0.083 62.268 62.300 0.086 0.000 1.116 255 V CB 0.596 32.449 31.823 0.049 0.000 0.968 255 V HN 0.587 nan 8.190 nan 0.000 0.487 256 L N 2.210 123.478 121.223 0.076 0.000 2.434 256 L HA 0.979 5.334 4.340 0.025 0.000 0.260 256 L C -0.652 176.274 176.870 0.093 0.000 0.983 256 L CA -0.267 54.637 54.840 0.106 0.000 0.820 256 L CB 2.278 44.434 42.059 0.161 0.000 1.361 256 L HN 0.552 nan 8.230 nan 0.000 0.410 257 T N 0.488 115.125 114.554 0.137 0.000 2.956 257 T HA 0.914 5.279 4.350 0.025 0.000 0.312 257 T C -0.516 174.300 174.700 0.193 0.000 1.151 257 T CA 0.209 62.380 62.100 0.119 0.000 1.024 257 T CB 1.455 70.369 68.868 0.077 0.000 1.140 257 T HN 1.403 nan 8.240 nan 0.000 0.473 258 G N 2.707 111.618 108.800 0.184 0.000 2.634 258 G HA2 0.732 4.707 3.960 0.025 0.000 0.309 258 G HA3 0.732 4.707 3.960 0.025 0.000 0.309 258 G C -1.943 173.072 174.900 0.191 0.000 1.299 258 G CA -0.745 44.495 45.100 0.235 0.000 0.798 258 G HN 0.713 nan 8.290 nan 0.000 0.490 259 R N -1.304 119.327 120.500 0.218 0.000 2.774 259 R HA 0.631 4.986 4.340 0.025 0.000 0.272 259 R C -1.686 174.784 176.300 0.283 0.000 1.000 259 R CA -0.667 55.550 56.100 0.194 0.000 0.906 259 R CB 1.691 32.050 30.300 0.099 0.000 1.227 259 R HN 0.953 nan 8.270 nan 0.000 0.468 260 Y N -2.345 117.985 120.300 0.051 0.000 2.609 260 Y HA 0.404 4.970 4.550 0.027 0.000 0.336 260 Y C -1.058 174.863 175.900 0.035 0.000 1.129 260 Y CA -1.486 56.644 58.100 0.050 0.000 1.040 260 Y CB 1.036 39.513 38.460 0.028 0.000 1.310 260 Y HN 0.427 nan 8.280 nan 0.000 0.460 261 D N 1.549 121.951 120.400 0.004 0.000 2.342 261 D HA 0.152 4.807 4.640 0.025 0.000 0.260 261 D C 0.546 176.731 176.300 -0.192 0.000 1.278 261 D CA 0.500 54.444 54.000 -0.092 0.000 0.910 261 D CB 0.891 41.718 40.800 0.045 0.000 1.079 261 D HN 0.670 nan 8.370 nan 0.000 0.496 262 S N 2.228 117.681 115.700 -0.411 0.000 2.671 262 S HA 0.335 4.820 4.470 0.025 0.000 0.220 262 S C 0.672 175.233 174.600 -0.064 0.000 0.951 262 S CA -0.271 57.746 58.200 -0.306 0.000 0.932 262 S CB 0.298 63.252 63.200 -0.411 0.000 0.777 262 S HN 0.470 nan 8.310 nan 0.000 0.508 263 A N 1.583 124.385 122.820 -0.030 0.000 3.422 263 A HA 0.617 4.952 4.320 0.025 0.000 0.271 263 A C -2.954 174.648 177.584 0.030 0.000 1.104 263 A CA -1.110 50.931 52.037 0.007 0.000 0.899 263 A CB 0.176 19.169 19.000 -0.011 0.000 1.309 263 A HN 0.309 nan 8.150 nan 0.000 0.580 264 P HA 0.403 nan 4.420 nan 0.000 0.271 264 P C 0.534 177.869 177.300 0.059 0.000 1.244 264 P CA -0.056 63.090 63.100 0.077 0.000 0.793 264 P CB 0.618 32.389 31.700 0.118 0.000 0.984 265 A N 0.445 123.299 122.820 0.056 0.000 2.425 265 A HA 0.256 4.591 4.320 0.025 0.000 0.242 265 A C 1.459 179.070 177.584 0.046 0.000 1.077 265 A CA 0.468 52.531 52.037 0.044 0.000 0.781 265 A CB -0.607 18.417 19.000 0.040 0.000 1.020 265 A HN 0.683 nan 8.150 nan 0.000 0.494 266 T N -0.937 113.639 114.554 0.037 0.000 3.055 266 T HA -0.013 4.352 4.350 0.025 0.000 0.265 266 T C 0.548 175.268 174.700 0.034 0.000 1.111 266 T CA 0.921 63.043 62.100 0.036 0.000 1.118 266 T CB -0.763 68.123 68.868 0.029 0.000 0.909 266 T HN 0.803 nan 8.240 nan 0.000 0.501 267 D N 1.971 122.390 120.400 0.032 0.000 2.181 267 D HA 0.316 4.971 4.640 0.025 0.000 0.262 267 D C 1.452 177.772 176.300 0.032 0.000 1.222 267 D CA 0.009 54.026 54.000 0.029 0.000 0.993 267 D CB -0.534 40.281 40.800 0.026 0.000 1.160 267 D HN 0.154 nan 8.370 nan 0.000 0.528 268 G N -1.357 107.460 108.800 0.029 0.000 3.440 268 G HA2 0.209 4.184 3.960 0.025 0.000 0.263 268 G HA3 0.209 4.184 3.960 0.025 0.000 0.263 268 G C -0.085 174.833 174.900 0.031 0.000 1.236 268 G CA -0.439 44.678 45.100 0.029 0.000 0.927 268 G HN 0.292 nan 8.290 nan 0.000 0.530 269 S N -0.321 115.402 115.700 0.039 0.000 2.592 269 S HA 0.529 5.014 4.470 0.025 0.000 0.271 269 S C 1.027 175.661 174.600 0.057 0.000 1.326 269 S CA -0.138 58.089 58.200 0.044 0.000 1.024 269 S CB 1.484 64.712 63.200 0.047 0.000 0.921 269 S HN 0.423 nan 8.310 nan 0.000 0.527 270 G N 0.432 109.268 108.800 0.059 0.000 2.580 270 G HA2 0.442 4.417 3.960 0.025 0.000 0.278 270 G HA3 0.442 4.417 3.960 0.025 0.000 0.278 270 G C -0.277 174.700 174.900 0.129 0.000 1.212 270 G CA -0.446 44.701 45.100 0.079 0.000 0.939 270 G HN 0.633 nan 8.290 nan 0.000 0.513 271 T N -0.984 113.691 114.554 0.202 0.000 2.770 271 T HA 0.581 4.946 4.350 0.025 0.000 0.297 271 T C 0.506 175.340 174.700 0.223 0.000 0.997 271 T CA -0.029 62.206 62.100 0.225 0.000 0.949 271 T CB 0.260 69.305 68.868 0.295 0.000 0.941 271 T HN 0.990 nan 8.240 nan 0.000 0.457 272 A N 4.767 127.690 122.820 0.172 0.000 2.531 272 A HA 0.565 4.900 4.320 0.025 0.000 0.236 272 A C -0.007 177.700 177.584 0.206 0.000 1.062 272 A CA -0.091 52.043 52.037 0.160 0.000 0.760 272 A CB -0.438 18.631 19.000 0.114 0.000 0.995 272 A HN 1.318 nan 8.150 nan 0.000 0.501 273 L N -1.024 120.325 121.223 0.211 0.000 2.600 273 L HA 1.026 5.381 4.340 0.025 0.000 0.257 273 L C -0.221 176.802 176.870 0.256 0.000 1.048 273 L CA -0.049 54.950 54.840 0.265 0.000 0.869 273 L CB 1.262 43.488 42.059 0.279 0.000 1.482 273 L HN 1.343 nan 8.230 nan 0.000 0.408 274 G N -0.767 108.224 108.800 0.317 0.000 2.733 274 G HA2 0.592 4.567 3.960 0.025 0.000 0.297 274 G HA3 0.592 4.567 3.960 0.025 0.000 0.297 274 G C -2.332 172.792 174.900 0.373 0.000 1.452 274 G CA -0.130 45.116 45.100 0.243 0.000 0.940 274 G HN 1.437 nan 8.290 nan 0.000 0.547 275 W N 0.167 121.526 121.300 0.098 0.000 3.062 275 W HA 0.844 5.516 4.660 0.021 0.000 0.336 275 W C -0.846 175.759 176.519 0.143 0.000 1.224 275 W CA -1.264 56.127 57.345 0.077 0.000 1.159 275 W CB 1.185 30.651 29.460 0.010 0.000 1.454 275 W HN 0.577 nan 8.180 nan 0.000 0.569 276 T N 1.489 116.197 114.554 0.258 0.000 2.908 276 T HA 0.676 5.041 4.350 0.025 0.000 0.290 276 T C -1.477 173.296 174.700 0.122 0.000 1.034 276 T CA -0.700 61.469 62.100 0.116 0.000 1.010 276 T CB 1.889 70.782 68.868 0.041 0.000 1.068 276 T HN 0.455 nan 8.240 nan 0.000 0.481 277 V N 1.702 121.581 119.914 -0.059 0.000 2.577 277 V HA 0.636 4.771 4.120 0.025 0.000 0.294 277 V C -0.243 175.483 176.094 -0.614 0.000 1.052 277 V CA -1.063 61.037 62.300 -0.333 0.000 0.891 277 V CB 1.491 32.948 31.823 -0.610 0.000 1.017 277 V HN 1.134 nan 8.190 nan 0.000 0.436 278 A N 4.047 126.638 122.820 -0.381 0.000 2.320 278 A HA 0.553 4.888 4.320 0.025 0.000 0.287 278 A C -0.415 176.949 177.584 -0.366 0.000 1.181 278 A CA -0.286 51.582 52.037 -0.282 0.000 0.831 278 A CB 0.164 19.116 19.000 -0.079 0.000 1.102 278 A HN 0.915 nan 8.150 nan 0.000 0.513 279 W N 2.683 123.928 121.300 -0.092 0.000 1.303 279 W HA 0.343 5.017 4.660 0.023 0.000 0.478 279 W C 0.778 177.311 176.519 0.023 0.000 0.604 279 W CA 0.106 57.310 57.345 -0.234 0.000 2.319 279 W CB 0.041 29.309 29.460 -0.320 0.000 1.443 279 W HN 0.626 nan 8.180 nan 0.000 0.249 280 K N 2.869 123.485 120.400 0.361 0.000 2.507 280 K HA 0.325 4.660 4.320 0.025 0.000 0.251 280 K C -0.490 176.302 176.600 0.321 0.000 0.943 280 K CA -0.458 56.021 56.287 0.320 0.000 0.794 280 K CB 1.173 33.749 32.500 0.127 0.000 1.188 280 K HN 0.419 nan 8.250 nan 0.000 0.428 281 N N 1.000 119.818 118.700 0.197 0.000 3.418 281 N HA 0.146 4.901 4.740 0.025 0.000 0.316 281 N C -0.154 175.312 175.510 -0.074 0.000 1.601 281 N CA -1.031 52.010 53.050 -0.016 0.000 0.805 281 N CB 0.639 38.955 38.487 -0.284 0.000 1.873 281 N HN 0.453 nan 8.380 nan 0.000 0.615 282 N N -1.291 117.280 118.700 -0.216 0.000 2.364 282 N HA -0.097 4.658 4.740 0.025 0.000 0.183 282 N C 0.462 175.686 175.510 -0.477 0.000 1.022 282 N CA 1.229 54.047 53.050 -0.387 0.000 0.883 282 N CB -0.127 38.009 38.487 -0.585 0.000 0.965 282 N HN 0.394 nan 8.380 nan 0.000 0.438 283 Y N 0.033 120.315 120.300 -0.030 0.000 2.441 283 Y HA 0.280 4.846 4.550 0.026 0.000 0.288 283 Y C 0.789 176.711 175.900 0.036 0.000 1.118 283 Y CA 0.195 58.295 58.100 -0.000 0.000 1.215 283 Y CB 0.494 38.949 38.460 -0.009 0.000 1.118 283 Y HN -0.189 nan 8.280 nan 0.000 0.547 284 R N -0.463 120.161 120.500 0.206 0.000 2.752 284 R HA 0.365 4.720 4.340 0.025 0.000 0.271 284 R C -1.670 174.723 176.300 0.155 0.000 1.026 284 R CA -1.027 55.176 56.100 0.172 0.000 0.901 284 R CB 1.291 31.720 30.300 0.214 0.000 1.243 284 R HN -0.172 nan 8.270 nan 0.000 0.463 285 N N 0.021 118.741 118.700 0.034 0.000 2.581 285 N HA 0.273 5.028 4.740 0.025 0.000 0.279 285 N C -0.686 174.668 175.510 -0.260 0.000 1.124 285 N CA -0.206 52.776 53.050 -0.114 0.000 0.833 285 N CB 1.919 40.237 38.487 -0.282 0.000 1.338 285 N HN 0.732 nan 8.380 nan 0.000 0.533 286 A N 1.991 124.770 122.820 -0.069 0.000 2.235 286 A HA 0.079 4.414 4.320 0.025 0.000 0.208 286 A C 0.092 177.688 177.584 0.019 0.000 1.172 286 A CA 0.305 52.319 52.037 -0.037 0.000 0.786 286 A CB -0.590 18.393 19.000 -0.029 0.000 0.804 286 A HN 0.802 nan 8.150 nan 0.000 0.479 287 H N 0.118 119.246 119.070 0.097 0.000 2.750 287 H HA -0.141 4.430 4.556 0.025 0.000 0.327 287 H C 0.036 175.402 175.328 0.064 0.000 1.199 287 H CA 0.907 56.996 56.048 0.069 0.000 1.149 287 H CB -2.064 27.721 29.762 0.039 0.000 1.543 287 H HN 0.892 nan 8.280 nan 0.000 0.427 288 S N -1.805 114.004 115.700 0.181 0.000 2.595 288 S HA 0.863 5.348 4.470 0.025 0.000 0.270 288 S C -0.838 173.897 174.600 0.226 0.000 1.145 288 S CA -0.520 57.781 58.200 0.168 0.000 0.825 288 S CB 2.687 65.962 63.200 0.124 0.000 1.107 288 S HN 0.924 nan 8.310 nan 0.000 0.461 289 A N 0.628 123.533 122.820 0.141 0.000 2.454 289 A HA 0.929 5.265 4.320 0.025 0.000 0.302 289 A C -0.549 177.039 177.584 0.007 0.000 1.079 289 A CA -0.808 51.243 52.037 0.023 0.000 0.731 289 A CB 1.827 20.805 19.000 -0.038 0.000 1.299 289 A HN 0.935 nan 8.150 nan 0.000 0.413 290 T N 1.623 116.096 114.554 -0.135 0.000 2.861 290 T HA 0.701 5.066 4.350 0.025 0.000 0.287 290 T C -0.425 174.009 174.700 -0.442 0.000 1.003 290 T CA -0.218 61.672 62.100 -0.350 0.000 0.977 290 T CB 1.522 70.012 68.868 -0.630 0.000 0.996 290 T HN 1.017 nan 8.240 nan 0.000 0.448 291 T N 0.149 114.432 114.554 -0.452 0.000 2.824 291 T HA 0.618 4.983 4.350 0.025 0.000 0.282 291 T C -1.069 173.377 174.700 -0.423 0.000 0.993 291 T CA -0.843 61.076 62.100 -0.302 0.000 0.967 291 T CB 1.172 69.950 68.868 -0.150 0.000 0.960 291 T HN 0.543 nan 8.240 nan 0.000 0.441 292 W N 1.916 122.816 121.300 -0.666 0.000 2.478 292 W HA 0.591 5.264 4.660 0.021 0.000 0.318 292 W C 0.051 176.239 176.519 -0.553 0.000 1.062 292 W CA -0.831 56.077 57.345 -0.728 0.000 1.210 292 W CB 2.190 30.674 29.460 -1.627 0.000 1.325 292 W HN 0.713 nan 8.180 nan 0.000 0.496 293 S N 2.100 117.762 115.700 -0.062 0.000 2.561 293 S HA 0.866 5.351 4.470 0.025 0.000 0.303 293 S C -0.128 174.507 174.600 0.058 0.000 1.110 293 S CA 0.000 58.197 58.200 -0.005 0.000 1.034 293 S CB 1.326 64.522 63.200 -0.007 0.000 1.010 293 S HN 0.758 nan 8.310 nan 0.000 0.482 294 G N 2.772 111.634 108.800 0.102 0.000 2.450 294 G HA2 0.533 4.509 3.960 0.025 0.000 0.273 294 G HA3 0.533 4.509 3.960 0.025 0.000 0.273 294 G C -2.071 172.920 174.900 0.152 0.000 1.221 294 G CA -0.566 44.614 45.100 0.133 0.000 0.900 294 G HN 0.912 nan 8.290 nan 0.000 0.483 295 Q N -1.235 118.661 119.800 0.160 0.000 2.340 295 Q HA 0.588 4.943 4.340 0.025 0.000 0.276 295 Q C -2.004 174.099 176.000 0.171 0.000 1.048 295 Q CA -1.022 54.879 55.803 0.164 0.000 0.832 295 Q CB 2.516 31.328 28.738 0.123 0.000 1.373 295 Q HN 0.728 nan 8.270 nan 0.000 0.409 296 Y N 2.036 122.367 120.300 0.052 0.000 2.316 296 Y HA 0.516 5.083 4.550 0.028 0.000 0.331 296 Y C -1.322 174.615 175.900 0.062 0.000 1.083 296 Y CA -0.334 57.775 58.100 0.016 0.000 1.206 296 Y CB 1.258 39.703 38.460 -0.025 0.000 1.195 296 Y HN 0.508 nan 8.280 nan 0.000 0.497 297 V N 7.415 126.955 119.914 -0.624 0.000 2.376 297 V HA 0.499 4.634 4.120 0.025 0.000 0.287 297 V C 0.585 176.261 176.094 -0.697 0.000 1.015 297 V CA -0.492 61.520 62.300 -0.479 0.000 0.834 297 V CB 0.893 32.617 31.823 -0.165 0.000 1.001 297 V HN 1.070 nan 8.190 nan 0.000 0.428 298 G N 2.532 110.969 108.800 -0.604 0.000 2.588 298 G HA2 0.743 4.718 3.960 0.025 0.000 0.278 298 G HA3 0.743 4.718 3.960 0.025 0.000 0.278 298 G C 0.252 175.106 174.900 -0.077 0.000 1.307 298 G CA 0.264 45.199 45.100 -0.275 0.000 1.016 298 G HN 1.523 nan 8.290 nan 0.000 0.503 299 G N -2.474 106.334 108.800 0.014 0.000 2.347 299 G HA2 0.456 4.431 3.960 0.025 0.000 0.341 299 G HA3 0.456 4.431 3.960 0.025 0.000 0.341 299 G C 0.868 175.789 174.900 0.036 0.000 1.287 299 G CA 0.454 45.568 45.100 0.022 0.000 0.984 299 G HN 1.605 nan 8.290 nan 0.000 0.526 300 A N -0.606 122.231 122.820 0.029 0.000 1.917 300 A HA 0.133 4.468 4.320 0.025 0.000 0.219 300 A C 1.211 178.814 177.584 0.032 0.000 1.182 300 A CA 2.449 54.502 52.037 0.027 0.000 0.633 300 A CB -0.264 18.749 19.000 0.022 0.000 0.819 300 A HN 0.672 nan 8.150 nan 0.000 0.448 301 E N -0.295 119.930 120.200 0.040 0.000 2.916 301 E HA 0.509 4.874 4.350 0.025 0.000 0.217 301 E C -0.404 176.250 176.600 0.089 0.000 1.100 301 E CA -0.443 55.992 56.400 0.058 0.000 0.891 301 E CB 0.974 30.708 29.700 0.056 0.000 1.311 301 E HN 0.550 nan 8.360 nan 0.000 0.421 302 A N 2.969 125.859 122.820 0.116 0.000 2.507 302 A HA 0.432 4.767 4.320 0.025 0.000 0.235 302 A C 0.248 178.058 177.584 0.377 0.000 1.070 302 A CA 0.209 52.363 52.037 0.194 0.000 0.768 302 A CB 0.272 19.477 19.000 0.342 0.000 1.011 302 A HN 0.648 nan 8.150 nan 0.000 0.502 303 R N -0.363 120.342 120.500 0.342 0.000 2.690 303 R HA 0.696 5.051 4.340 0.025 0.000 0.269 303 R C -1.737 174.654 176.300 0.152 0.000 1.037 303 R CA -0.729 55.609 56.100 0.397 0.000 0.877 303 R CB 1.041 31.495 30.300 0.256 0.000 1.255 303 R HN 0.409 nan 8.270 nan 0.000 0.467 304 I N 1.721 122.385 120.570 0.157 0.000 2.439 304 I HA 0.330 4.515 4.170 0.025 0.000 0.283 304 I C -1.063 175.233 176.117 0.298 0.000 1.023 304 I CA -0.795 60.575 61.300 0.117 0.000 1.100 304 I CB 1.935 39.873 38.000 -0.104 0.000 1.238 304 I HN 0.606 nan 8.210 nan 0.000 0.445 305 N N 4.386 123.224 118.700 0.231 0.000 2.426 305 N HA 0.552 5.307 4.740 0.025 0.000 0.275 305 N C -0.293 175.372 175.510 0.258 0.000 1.019 305 N CA -0.413 52.782 53.050 0.241 0.000 0.941 305 N CB 1.621 40.202 38.487 0.157 0.000 1.123 305 N HN 0.630 nan 8.380 nan 0.000 0.486 306 T N -0.808 113.942 114.554 0.326 0.000 2.838 306 T HA 0.483 4.848 4.350 0.025 0.000 0.292 306 T C -1.078 173.778 174.700 0.260 0.000 1.113 306 T CA -0.877 61.406 62.100 0.305 0.000 1.008 306 T CB 1.735 70.863 68.868 0.435 0.000 1.259 306 T HN 0.329 nan 8.240 nan 0.000 0.520 307 Q N 0.525 120.422 119.800 0.162 0.000 2.331 307 Q HA 0.491 4.846 4.340 0.025 0.000 0.272 307 Q C -1.416 174.562 176.000 -0.038 0.000 1.062 307 Q CA -0.938 54.864 55.803 -0.001 0.000 0.806 307 Q CB 2.567 31.271 28.738 -0.056 0.000 1.312 307 Q HN 0.838 nan 8.270 nan 0.000 0.431 308 W N 2.499 123.684 121.300 -0.192 0.000 2.902 308 W HA 0.778 5.450 4.660 0.020 0.000 0.346 308 W C -1.860 174.464 176.519 -0.324 0.000 1.139 308 W CA -1.113 55.980 57.345 -0.421 0.000 1.139 308 W CB 0.773 29.703 29.460 -0.883 0.000 1.439 308 W HN 0.432 nan 8.180 nan 0.000 0.558 309 L N 3.031 124.278 121.223 0.040 0.000 2.404 309 L HA 0.447 4.802 4.340 0.025 0.000 0.272 309 L C -0.631 176.273 176.870 0.057 0.000 0.980 309 L CA -0.822 54.037 54.840 0.031 0.000 0.836 309 L CB 2.133 44.160 42.059 -0.054 0.000 1.238 309 L HN 0.406 nan 8.230 nan 0.000 0.408 310 L N 3.435 124.757 121.223 0.164 0.000 2.277 310 L HA 0.493 4.848 4.340 0.025 0.000 0.284 310 L C -0.497 176.384 176.870 0.018 0.000 1.028 310 L CA 0.015 54.878 54.840 0.039 0.000 0.835 310 L CB 1.294 43.361 42.059 0.014 0.000 1.215 310 L HN 0.582 nan 8.230 nan 0.000 0.425 311 T N 2.415 116.969 114.554 0.000 0.000 2.795 311 T HA 0.379 4.745 4.350 0.025 0.000 0.282 311 T C -0.106 174.599 174.700 0.009 0.000 0.980 311 T CA -0.347 61.750 62.100 -0.005 0.000 1.012 311 T CB 1.458 70.320 68.868 -0.009 0.000 0.936 311 T HN 0.550 nan 8.240 nan 0.000 0.457 312 S N 1.489 117.184 115.700 -0.009 0.000 2.549 312 S HA 0.642 5.127 4.470 0.025 0.000 0.297 312 S C 0.717 175.318 174.600 0.002 0.000 1.115 312 S CA -0.933 57.269 58.200 0.004 0.000 1.059 312 S CB 1.464 64.649 63.200 -0.025 0.000 1.046 312 S HN 0.902 nan 8.310 nan 0.000 0.506 313 G N 1.791 110.609 108.800 0.029 0.000 2.378 313 G HA2 0.472 4.447 3.960 0.025 0.000 0.255 313 G HA3 0.472 4.447 3.960 0.025 0.000 0.255 313 G C 0.035 174.920 174.900 -0.024 0.000 1.270 313 G CA -0.167 44.938 45.100 0.008 0.000 0.876 313 G HN 0.746 nan 8.290 nan 0.000 0.521 314 T N -1.365 113.169 114.554 -0.033 0.000 2.816 314 T HA 0.698 5.063 4.350 0.025 0.000 0.299 314 T C 0.281 174.961 174.700 -0.033 0.000 1.230 314 T CA -0.239 61.833 62.100 -0.046 0.000 1.007 314 T CB 1.364 70.191 68.868 -0.069 0.000 1.289 314 T HN 0.854 nan 8.240 nan 0.000 0.508 315 T N -1.242 113.294 114.554 -0.029 0.000 2.868 315 T HA 0.302 4.667 4.350 0.025 0.000 0.292 315 T C 1.100 175.802 174.700 0.003 0.000 1.028 315 T CA -0.323 61.770 62.100 -0.012 0.000 1.059 315 T CB 0.875 69.739 68.868 -0.006 0.000 0.991 315 T HN 0.873 nan 8.240 nan 0.000 0.531 316 E N 0.828 121.037 120.200 0.015 0.000 2.267 316 E HA -0.176 4.189 4.350 0.025 0.000 0.197 316 E C 2.090 178.727 176.600 0.061 0.000 0.998 316 E CA 1.021 57.440 56.400 0.031 0.000 0.830 316 E CB -0.463 29.253 29.700 0.028 0.000 0.751 316 E HN 0.838 nan 8.360 nan 0.000 0.491 317 A N 0.400 123.258 122.820 0.063 0.000 2.119 317 A HA -0.044 4.291 4.320 0.025 0.000 0.216 317 A C 1.449 179.133 177.584 0.167 0.000 1.152 317 A CA 0.865 52.967 52.037 0.109 0.000 0.708 317 A CB -0.134 18.915 19.000 0.082 0.000 0.805 317 A HN 0.286 nan 8.150 nan 0.000 0.460 318 N N -0.854 117.882 118.700 0.061 0.000 2.187 318 N HA 0.269 5.024 4.740 0.025 0.000 0.212 318 N C 1.436 176.837 175.510 -0.182 0.000 1.152 318 N CA 0.383 53.384 53.050 -0.081 0.000 0.872 318 N CB 0.313 38.725 38.487 -0.125 0.000 1.025 318 N HN 0.392 nan 8.380 nan 0.000 0.514 319 A N 1.929 124.739 122.820 -0.016 0.000 1.986 319 A HA -0.172 4.163 4.320 0.025 0.000 0.220 319 A C 1.909 179.491 177.584 -0.004 0.000 1.171 319 A CA 1.111 53.142 52.037 -0.010 0.000 0.640 319 A CB -0.923 18.106 19.000 0.049 0.000 0.811 319 A HN 0.724 nan 8.150 nan 0.000 0.451 320 W N 1.153 122.449 121.300 -0.007 0.000 2.364 320 W HA -0.124 4.551 4.660 0.025 0.000 0.281 320 W C 0.852 177.366 176.519 -0.009 0.000 1.219 320 W CA 1.266 58.606 57.345 -0.008 0.000 1.220 320 W CB -0.504 28.951 29.460 -0.009 0.000 1.127 320 W HN 0.506 nan 8.180 nan 0.000 0.556 321 K N 1.373 121.252 120.400 -0.868 0.000 3.010 321 K HA 0.305 4.640 4.320 0.025 0.000 0.211 321 K C 0.880 177.226 176.600 -0.423 0.000 1.146 321 K CA 0.456 56.263 56.287 -0.799 0.000 1.070 321 K CB 0.037 31.678 32.500 -1.431 0.000 0.908 321 K HN -0.032 nan 8.250 nan 0.000 0.463 322 S N -0.776 114.773 115.700 -0.250 0.000 2.535 322 S HA 0.058 4.543 4.470 0.025 0.000 0.214 322 S C 0.166 174.711 174.600 -0.091 0.000 0.980 322 S CA -0.254 57.854 58.200 -0.152 0.000 0.907 322 S CB 0.098 63.236 63.200 -0.103 0.000 0.790 322 S HN 0.214 nan 8.310 nan 0.000 0.510 323 T N 2.706 117.212 114.554 -0.080 0.000 2.847 323 T HA 0.572 4.937 4.350 0.025 0.000 0.291 323 T C -0.639 174.041 174.700 -0.033 0.000 0.998 323 T CA -0.553 61.523 62.100 -0.041 0.000 0.967 323 T CB 1.410 70.260 68.868 -0.031 0.000 0.954 323 T HN 0.192 nan 8.240 nan 0.000 0.441 324 L N 2.763 123.992 121.223 0.010 0.000 2.379 324 L HA 0.812 5.167 4.340 0.025 0.000 0.269 324 L C -0.134 176.710 176.870 -0.043 0.000 1.084 324 L CA -1.011 53.846 54.840 0.028 0.000 0.802 324 L CB 1.514 43.665 42.059 0.154 0.000 1.175 324 L HN 0.344 nan 8.230 nan 0.000 0.448 325 V N 1.382 121.132 119.914 -0.272 0.000 2.709 325 V HA 0.952 5.087 4.120 0.025 0.000 0.308 325 V C -0.258 175.213 176.094 -1.038 0.000 1.062 325 V CA 0.151 62.106 62.300 -0.576 0.000 0.901 325 V CB 1.652 33.282 31.823 -0.323 0.000 1.003 325 V HN 0.843 nan 8.190 nan 0.000 0.425 326 G N 4.271 111.927 108.800 -1.905 0.000 2.782 326 G HA2 0.746 4.722 3.960 0.025 0.000 0.304 326 G HA3 0.746 4.722 3.960 0.025 0.000 0.304 326 G C -1.515 172.671 174.900 -1.192 0.000 1.315 326 G CA -0.273 43.816 45.100 -1.685 0.000 0.791 326 G HN 1.541 nan 8.290 nan 0.000 0.519 327 H N -1.395 117.352 119.070 -0.539 0.000 2.966 327 H HA 0.712 5.279 4.556 0.019 0.000 0.347 327 H C -1.999 173.465 175.328 0.226 0.000 1.048 327 H CA -0.939 55.041 56.048 -0.114 0.000 1.295 327 H CB 2.242 31.950 29.762 -0.090 0.000 1.744 327 H HN 0.256 nan 8.280 nan 0.000 0.513 328 D N 2.458 123.105 120.400 0.411 0.000 2.481 328 D HA 0.387 5.043 4.640 0.025 0.000 0.244 328 D C -0.494 175.922 176.300 0.194 0.000 1.057 328 D CA -0.493 53.666 54.000 0.264 0.000 0.848 328 D CB 2.415 43.404 40.800 0.316 0.000 1.388 328 D HN 0.615 nan 8.370 nan 0.000 0.475 329 T N 1.754 116.316 114.554 0.014 0.000 2.786 329 T HA 0.477 4.842 4.350 0.025 0.000 0.283 329 T C -0.546 174.147 174.700 -0.012 0.000 0.992 329 T CA -0.455 61.715 62.100 0.118 0.000 0.954 329 T CB 0.285 69.242 68.868 0.148 0.000 0.934 329 T HN 0.056 nan 8.240 nan 0.000 0.440 330 F N 2.343 122.457 119.950 0.272 0.000 2.443 330 F HA 0.662 5.207 4.527 0.031 0.000 0.335 330 F C 1.083 177.206 175.800 0.538 0.000 1.104 330 F CA -0.710 57.513 58.000 0.371 0.000 1.013 330 F CB 1.921 41.111 39.000 0.316 0.000 1.136 330 F HN 0.539 nan 8.300 nan 0.000 0.470 331 T N -1.687 113.312 114.554 0.742 0.000 2.865 331 T HA 0.417 4.782 4.350 0.025 0.000 0.294 331 T C 0.097 175.047 174.700 0.418 0.000 1.119 331 T CA -1.045 61.417 62.100 0.602 0.000 1.007 331 T CB 1.964 71.028 68.868 0.327 0.000 1.225 331 T HN 0.579 nan 8.240 nan 0.000 0.515 332 K N 0.436 120.848 120.400 0.020 0.000 2.458 332 K HA 0.339 4.675 4.320 0.025 0.000 0.194 332 K C 0.293 176.958 176.600 0.109 0.000 1.024 332 K CA -0.113 56.072 56.287 -0.169 0.000 1.108 332 K CB 0.069 32.275 32.500 -0.490 0.000 0.846 332 K HN 0.363 nan 8.250 nan 0.000 0.518 333 V N 0.000 120.017 119.914 0.171 0.000 2.409 333 V HA 0.000 4.135 4.120 0.025 0.000 0.244 333 V CA 0.000 62.343 62.300 0.072 0.000 1.235 333 V CB 0.000 31.845 31.823 0.037 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556