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 1lcw_1_B DATA FIRST_RESID 216 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 0.024 0.000 0.244 216 G C 0.000 174.813 174.900 -0.145 0.000 0.946 216 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 217 I N 1.621 121.904 120.570 -0.478 0.000 2.315 217 I HA -0.023 4.161 4.170 0.024 0.000 0.248 217 I C 1.368 177.420 176.117 -0.109 0.000 1.117 217 I CA 0.924 61.950 61.300 -0.457 0.000 1.404 217 I CB -0.325 37.217 38.000 -0.764 0.000 1.071 217 I HN -0.008 nan 8.210 nan 0.000 0.419 218 T N 1.783 116.223 114.554 -0.190 0.000 2.934 218 T HA 0.406 4.770 4.350 0.024 0.000 0.306 218 T C 0.318 174.940 174.700 -0.131 0.000 1.042 218 T CA 0.715 62.714 62.100 -0.168 0.000 1.145 218 T CB 0.731 69.501 68.868 -0.163 0.000 0.982 218 T HN 0.672 nan 8.240 nan 0.000 0.544 219 G N 2.108 110.798 108.800 -0.184 0.000 2.350 219 G HA2 0.294 4.269 3.960 0.024 0.000 0.282 219 G HA3 0.294 4.269 3.960 0.024 0.000 0.282 219 G C -1.024 173.662 174.900 -0.357 0.000 1.314 219 G CA -0.969 43.955 45.100 -0.294 0.000 0.915 219 G HN 0.676 nan 8.290 nan 0.000 0.499 220 T N 0.873 115.150 114.554 -0.462 0.000 2.758 220 T HA 0.618 4.982 4.350 0.024 0.000 0.285 220 T C -1.081 173.270 174.700 -0.583 0.000 0.981 220 T CA 0.126 61.963 62.100 -0.438 0.000 0.965 220 T CB 0.731 69.396 68.868 -0.338 0.000 0.927 220 T HN 0.464 nan 8.240 nan 0.000 0.448 221 W N 1.984 122.998 121.300 -0.477 0.000 2.799 221 W HA 0.685 5.354 4.660 0.015 0.000 0.349 221 W C -1.053 175.270 176.519 -0.327 0.000 1.100 221 W CA -0.965 56.244 57.345 -0.227 0.000 1.174 221 W CB 1.044 30.546 29.460 0.069 0.000 1.427 221 W HN 0.540 nan 8.180 nan 0.000 0.547 222 Y N 1.851 122.469 120.300 0.530 0.000 2.512 222 Y HA 0.352 4.917 4.550 0.023 0.000 0.348 222 Y C 0.377 176.435 175.900 0.263 0.000 0.990 222 Y CA -1.271 57.036 58.100 0.344 0.000 1.033 222 Y CB 1.458 40.020 38.460 0.170 0.000 1.259 222 Y HN 0.429 nan 8.280 nan 0.000 0.461 223 N N 0.404 119.196 118.700 0.154 0.000 2.563 223 N HA 0.102 4.857 4.740 0.024 0.000 0.288 223 N C 0.709 176.209 175.510 -0.018 0.000 1.246 223 N CA -0.797 52.120 53.050 -0.221 0.000 0.946 223 N CB 0.445 38.457 38.487 -0.792 0.000 1.213 223 N HN 0.619 nan 8.380 nan 0.000 0.578 224 Q N -0.212 119.565 119.800 -0.037 0.000 2.443 224 Q HA -0.062 4.293 4.340 0.024 0.000 0.213 224 Q C 0.873 176.893 176.000 0.033 0.000 0.982 224 Q CA 1.424 57.241 55.803 0.023 0.000 0.894 224 Q CB -0.653 28.105 28.738 0.034 0.000 0.947 224 Q HN 0.764 nan 8.270 nan 0.000 0.480 225 L N -0.853 120.391 121.223 0.036 0.000 2.554 225 L HA 0.295 4.650 4.340 0.024 0.000 0.225 225 L C 1.286 178.196 176.870 0.066 0.000 1.104 225 L CA 0.423 55.293 54.840 0.051 0.000 0.866 225 L CB 0.080 42.176 42.059 0.061 0.000 1.047 225 L HN 0.437 nan 8.230 nan 0.000 0.468 226 G N -0.701 108.154 108.800 0.091 0.000 2.176 226 G HA2 -0.248 3.727 3.960 0.024 0.000 0.232 226 G HA3 -0.248 3.727 3.960 0.024 0.000 0.232 226 G C 0.352 175.358 174.900 0.177 0.000 0.986 226 G CA 0.129 45.300 45.100 0.118 0.000 0.643 226 G HN 0.249 nan 8.290 nan 0.000 0.522 227 S N 0.844 116.641 115.700 0.162 0.000 2.573 227 S HA 0.499 4.983 4.470 0.024 0.000 0.277 227 S C 0.480 175.147 174.600 0.110 0.000 1.346 227 S CA 0.834 59.113 58.200 0.132 0.000 1.034 227 S CB 1.096 64.413 63.200 0.196 0.000 0.879 227 S HN 0.465 nan 8.310 nan 0.000 0.528 228 T N 3.535 118.055 114.554 -0.058 0.000 2.770 228 T HA 0.437 4.802 4.350 0.024 0.000 0.283 228 T C -0.975 173.548 174.700 -0.294 0.000 0.988 228 T CA -0.297 61.723 62.100 -0.133 0.000 0.957 228 T CB 0.309 69.146 68.868 -0.052 0.000 0.930 228 T HN 0.418 nan 8.240 nan 0.000 0.443 229 F N 5.052 124.757 119.950 -0.408 0.000 2.427 229 F HA 0.636 5.175 4.527 0.021 0.000 0.348 229 F C -1.169 174.452 175.800 -0.297 0.000 1.125 229 F CA -2.020 55.716 58.000 -0.440 0.000 0.989 229 F CB 0.410 39.104 39.000 -0.511 0.000 1.165 229 F HN 0.438 nan 8.300 nan 0.000 0.442 230 I N 8.082 128.391 120.570 -0.436 0.000 2.390 230 I HA 0.397 4.582 4.170 0.024 0.000 0.283 230 I C -0.877 174.880 176.117 -0.602 0.000 1.016 230 I CA -0.881 60.134 61.300 -0.475 0.000 1.151 230 I CB 1.217 39.064 38.000 -0.256 0.000 1.293 230 I HN 0.354 nan 8.210 nan 0.000 0.458 231 V N 1.936 121.383 119.914 -0.779 0.000 2.919 231 V HA 0.687 4.822 4.120 0.024 0.000 0.316 231 V C -0.075 175.783 176.094 -0.394 0.000 1.077 231 V CA -0.541 61.363 62.300 -0.659 0.000 0.977 231 V CB 1.872 33.128 31.823 -0.946 0.000 1.039 231 V HN 0.600 nan 8.190 nan 0.000 0.441 232 T N 2.219 116.596 114.554 -0.295 0.000 2.890 232 T HA 0.704 5.068 4.350 0.024 0.000 0.295 232 T C -0.167 174.421 174.700 -0.187 0.000 0.993 232 T CA -0.070 61.906 62.100 -0.206 0.000 0.979 232 T CB 1.329 70.114 68.868 -0.139 0.000 0.967 232 T HN 1.222 nan 8.240 nan 0.000 0.441 233 A N 2.890 125.583 122.820 -0.213 0.000 2.276 233 A HA 0.743 5.078 4.320 0.024 0.000 0.300 233 A C 0.816 178.406 177.584 0.009 0.000 1.235 233 A CA -0.547 51.371 52.037 -0.199 0.000 0.867 233 A CB 0.226 18.898 19.000 -0.546 0.000 1.137 233 A HN 0.909 nan 8.150 nan 0.000 0.527 234 G N 0.476 109.358 108.800 0.137 0.000 2.507 234 G HA2 0.477 4.451 3.960 0.024 0.000 0.271 234 G HA3 0.477 4.451 3.960 0.024 0.000 0.271 234 G C 1.069 176.063 174.900 0.158 0.000 1.189 234 G CA 0.109 45.275 45.100 0.110 0.000 0.859 234 G HN 1.277 nan 8.290 nan 0.000 0.542 235 A N 0.705 123.572 122.820 0.078 0.000 1.940 235 A HA -0.072 4.263 4.320 0.024 0.000 0.219 235 A C 1.718 179.306 177.584 0.006 0.000 1.176 235 A CA 2.018 54.088 52.037 0.056 0.000 0.631 235 A CB -0.242 18.774 19.000 0.026 0.000 0.814 235 A HN 0.547 nan 8.150 nan 0.000 0.446 236 D N -1.854 118.538 120.400 -0.013 0.000 2.319 236 D HA 0.367 5.022 4.640 0.024 0.000 0.230 236 D C 1.100 177.315 176.300 -0.142 0.000 1.094 236 D CA 1.143 55.105 54.000 -0.063 0.000 0.856 236 D CB 0.136 40.916 40.800 -0.034 0.000 0.915 236 D HN 0.562 nan 8.370 nan 0.000 0.517 237 G N -0.490 108.171 108.800 -0.232 0.000 2.144 237 G HA2 -0.127 3.847 3.960 0.024 0.000 0.218 237 G HA3 -0.127 3.847 3.960 0.024 0.000 0.218 237 G C 0.397 175.260 174.900 -0.061 0.000 0.988 237 G CA -0.119 44.671 45.100 -0.516 0.000 0.659 237 G HN 0.525 nan 8.290 nan 0.000 0.522 238 A N 0.047 122.941 122.820 0.124 0.000 2.304 238 A HA 0.852 5.187 4.320 0.024 0.000 0.301 238 A C 0.079 177.786 177.584 0.204 0.000 1.132 238 A CA -0.217 51.909 52.037 0.148 0.000 0.819 238 A CB 0.768 19.812 19.000 0.073 0.000 1.094 238 A HN 0.806 nan 8.150 nan 0.000 0.492 239 L N 1.880 123.185 121.223 0.137 0.000 2.362 239 L HA 0.673 5.027 4.340 0.024 0.000 0.275 239 L C -0.097 176.776 176.870 0.004 0.000 0.998 239 L CA -0.439 54.424 54.840 0.037 0.000 0.820 239 L CB 2.414 44.504 42.059 0.051 0.000 1.270 239 L HN 0.950 nan 8.230 nan 0.000 0.415 240 T N -0.623 113.894 114.554 -0.063 0.000 2.923 240 T HA 0.915 5.280 4.350 0.024 0.000 0.311 240 T C -0.317 174.316 174.700 -0.111 0.000 1.183 240 T CA -0.259 61.809 62.100 -0.053 0.000 1.020 240 T CB 2.607 71.455 68.868 -0.032 0.000 1.165 240 T HN 0.950 nan 8.240 nan 0.000 0.482 241 G N 0.930 109.683 108.800 -0.079 0.000 2.404 241 G HA2 0.573 4.548 3.960 0.024 0.000 0.253 241 G HA3 0.573 4.548 3.960 0.024 0.000 0.253 241 G C -0.826 174.057 174.900 -0.029 0.000 1.253 241 G CA -0.024 45.012 45.100 -0.106 0.000 0.917 241 G HN 1.682 nan 8.290 nan 0.000 0.480 242 T N -2.720 111.824 114.554 -0.017 0.000 2.896 242 T HA 0.715 5.079 4.350 0.024 0.000 0.297 242 T C -1.620 173.184 174.700 0.173 0.000 1.108 242 T CA -0.646 61.503 62.100 0.082 0.000 1.004 242 T CB 2.537 71.436 68.868 0.053 0.000 1.159 242 T HN 1.203 nan 8.240 nan 0.000 0.499 243 Y N 0.155 120.544 120.300 0.148 0.000 2.462 243 Y HA 0.627 5.191 4.550 0.023 0.000 0.346 243 Y C -0.565 175.548 175.900 0.356 0.000 0.976 243 Y CA -0.848 57.385 58.100 0.220 0.000 1.044 243 Y CB 2.110 40.665 38.460 0.160 0.000 1.230 243 Y HN 0.959 nan 8.280 nan 0.000 0.455 244 E N 3.613 123.887 120.200 0.125 0.000 2.244 244 E HA 0.332 4.697 4.350 0.024 0.000 0.260 244 E C -1.493 175.267 176.600 0.267 0.000 0.884 244 E CA -0.473 56.110 56.400 0.305 0.000 0.777 244 E CB 1.375 31.168 29.700 0.155 0.000 1.197 244 E HN 0.550 nan 8.360 nan 0.000 0.416 245 S N 2.642 118.628 115.700 0.475 0.000 2.562 245 S HA 0.461 4.945 4.470 0.024 0.000 0.275 245 S C 0.663 175.360 174.600 0.161 0.000 1.281 245 S CA 0.164 58.563 58.200 0.332 0.000 1.045 245 S CB 1.326 64.616 63.200 0.150 0.000 0.962 245 S HN 0.630 nan 8.310 nan 0.000 0.503 246 A N 3.827 126.717 122.820 0.117 0.000 2.218 246 A HA 0.411 4.746 4.320 0.024 0.000 0.209 246 A C 0.641 178.240 177.584 0.024 0.000 1.168 246 A CA 0.550 52.630 52.037 0.070 0.000 0.804 246 A CB -0.340 18.703 19.000 0.072 0.000 0.834 246 A HN 1.161 nan 8.150 nan 0.000 0.482 247 V N -5.260 114.648 119.914 -0.011 0.000 3.102 247 V HA 0.910 5.044 4.120 0.024 0.000 0.312 247 V C 0.297 176.304 176.094 -0.145 0.000 1.135 247 V CA -0.397 61.866 62.300 -0.061 0.000 1.022 247 V CB 0.746 32.534 31.823 -0.058 0.000 1.056 247 V HN 1.838 nan 8.190 nan 0.000 0.436 248 G N 1.966 110.680 108.800 -0.143 0.000 2.760 248 G HA2 -0.211 3.763 3.960 0.024 0.000 0.246 248 G HA3 -0.211 3.763 3.960 0.024 0.000 0.246 248 G C -0.266 174.532 174.900 -0.170 0.000 1.359 248 G CA 0.194 45.172 45.100 -0.202 0.000 0.861 248 G HN 1.906 nan 8.290 nan 0.000 0.541 249 N N 1.074 119.659 118.700 -0.192 0.000 3.103 249 N HA 0.543 5.298 4.740 0.024 0.000 0.305 249 N C 0.207 175.659 175.510 -0.097 0.000 1.232 249 N CA 1.123 54.106 53.050 -0.111 0.000 1.190 249 N CB -0.611 37.821 38.487 -0.092 0.000 1.461 249 N HN 1.365 nan 8.380 nan 0.000 0.538 250 A N 0.990 123.780 122.820 -0.050 0.000 2.475 250 A HA 0.686 5.020 4.320 0.024 0.000 0.301 250 A C -0.998 176.726 177.584 0.234 0.000 1.059 250 A CA -0.777 51.333 52.037 0.123 0.000 0.710 250 A CB 1.410 20.345 19.000 -0.110 0.000 1.288 250 A HN 0.468 nan 8.150 nan 0.000 0.408 251 E N 1.245 121.688 120.200 0.405 0.000 2.321 251 E HA 0.542 4.906 4.350 0.024 0.000 0.281 251 E C -0.174 176.500 176.600 0.122 0.000 0.910 251 E CA 0.275 56.783 56.400 0.180 0.000 0.770 251 E CB 1.599 31.332 29.700 0.055 0.000 1.225 251 E HN 1.692 nan 8.360 nan 0.000 0.417 252 S N 2.544 118.275 115.700 0.052 0.000 3.598 252 S HA -0.214 4.270 4.470 0.024 0.000 0.633 252 S C -0.635 174.021 174.600 0.093 0.000 2.409 252 S CA 0.708 58.917 58.200 0.014 0.000 2.818 252 S CB -0.327 62.845 63.200 -0.048 0.000 0.322 252 S HN 0.689 nan 8.310 nan 0.000 1.609 253 R N 0.064 120.574 120.500 0.017 0.000 2.486 253 R HA 0.630 4.985 4.340 0.024 0.000 0.286 253 R C -1.232 174.992 176.300 -0.126 0.000 0.999 253 R CA -0.291 55.848 56.100 0.066 0.000 0.993 253 R CB 0.742 31.080 30.300 0.065 0.000 1.084 253 R HN 0.483 nan 8.270 nan 0.000 0.487 254 Y N -0.160 120.249 120.300 0.183 0.000 2.462 254 Y HA 0.265 4.830 4.550 0.024 0.000 0.346 254 Y C 0.101 176.032 175.900 0.051 0.000 0.976 254 Y CA -1.039 57.123 58.100 0.104 0.000 1.044 254 Y CB 1.645 40.134 38.460 0.048 0.000 1.230 254 Y HN 0.190 nan 8.280 nan 0.000 0.455 255 V N 4.816 124.818 119.914 0.146 0.000 2.637 255 V HA 0.237 4.372 4.120 0.024 0.000 0.296 255 V C -0.215 175.921 176.094 0.070 0.000 1.046 255 V CA -0.158 62.191 62.300 0.081 0.000 1.066 255 V CB 0.518 32.368 31.823 0.044 0.000 0.968 255 V HN 0.584 nan 8.190 nan 0.000 0.483 256 L N 3.011 124.277 121.223 0.073 0.000 2.371 256 L HA 1.004 5.359 4.340 0.024 0.000 0.262 256 L C -0.554 176.367 176.870 0.085 0.000 1.006 256 L CA -0.216 54.682 54.840 0.096 0.000 0.818 256 L CB 2.374 44.520 42.059 0.145 0.000 1.354 256 L HN 0.539 nan 8.230 nan 0.000 0.415 257 T N 0.515 115.144 114.554 0.125 0.000 2.916 257 T HA 0.908 5.272 4.350 0.024 0.000 0.305 257 T C -0.512 174.297 174.700 0.182 0.000 1.119 257 T CA 0.182 62.347 62.100 0.110 0.000 1.008 257 T CB 1.431 70.342 68.868 0.072 0.000 1.129 257 T HN 1.367 nan 8.240 nan 0.000 0.480 258 G N 2.648 111.553 108.800 0.175 0.000 2.650 258 G HA2 0.734 4.708 3.960 0.024 0.000 0.310 258 G HA3 0.734 4.708 3.960 0.024 0.000 0.310 258 G C -1.926 173.086 174.900 0.187 0.000 1.270 258 G CA -0.737 44.500 45.100 0.227 0.000 0.810 258 G HN 0.712 nan 8.290 nan 0.000 0.493 259 R N -1.301 119.329 120.500 0.216 0.000 2.774 259 R HA 0.624 4.979 4.340 0.024 0.000 0.272 259 R C -1.684 174.787 176.300 0.285 0.000 1.000 259 R CA -0.661 55.556 56.100 0.195 0.000 0.906 259 R CB 1.666 32.028 30.300 0.102 0.000 1.227 259 R HN 0.934 nan 8.270 nan 0.000 0.468 260 Y N -2.295 118.038 120.300 0.054 0.000 2.638 260 Y HA 0.420 4.985 4.550 0.025 0.000 0.335 260 Y C -1.028 174.896 175.900 0.040 0.000 1.155 260 Y CA -1.517 56.616 58.100 0.055 0.000 1.046 260 Y CB 1.039 39.520 38.460 0.035 0.000 1.303 260 Y HN 0.437 nan 8.280 nan 0.000 0.460 261 D N 1.451 121.858 120.400 0.012 0.000 2.344 261 D HA 0.157 4.811 4.640 0.024 0.000 0.253 261 D C 0.592 176.776 176.300 -0.193 0.000 1.255 261 D CA 0.490 54.438 54.000 -0.086 0.000 0.894 261 D CB 0.913 41.740 40.800 0.047 0.000 1.067 261 D HN 0.674 nan 8.370 nan 0.000 0.492 262 S N 2.271 117.730 115.700 -0.403 0.000 2.631 262 S HA 0.291 4.775 4.470 0.024 0.000 0.217 262 S C 0.745 175.304 174.600 -0.068 0.000 0.958 262 S CA -0.182 57.829 58.200 -0.315 0.000 0.920 262 S CB 0.303 63.259 63.200 -0.406 0.000 0.776 262 S HN 0.474 nan 8.310 nan 0.000 0.517 263 A N 2.359 125.159 122.820 -0.033 0.000 3.422 263 A HA 0.527 4.862 4.320 0.024 0.000 0.271 263 A C -2.600 175.001 177.584 0.028 0.000 1.104 263 A CA -1.117 50.924 52.037 0.007 0.000 0.899 263 A CB 0.368 19.362 19.000 -0.010 0.000 1.309 263 A HN 0.366 nan 8.150 nan 0.000 0.580 264 P HA 0.399 nan 4.420 nan 0.000 0.273 264 P C 0.474 177.809 177.300 0.058 0.000 1.250 264 P CA 0.081 63.224 63.100 0.072 0.000 0.793 264 P CB 0.772 32.541 31.700 0.115 0.000 1.011 265 A N 1.095 123.947 122.820 0.054 0.000 2.492 265 A HA 0.133 4.468 4.320 0.024 0.000 0.236 265 A C 1.559 179.170 177.584 0.045 0.000 1.078 265 A CA 0.432 52.495 52.037 0.043 0.000 0.773 265 A CB -0.827 18.196 19.000 0.039 0.000 1.023 265 A HN 0.599 nan 8.150 nan 0.000 0.504 266 T N 0.793 115.368 114.554 0.036 0.000 2.985 266 T HA -0.032 4.332 4.350 0.024 0.000 0.266 266 T C 0.772 175.492 174.700 0.034 0.000 1.076 266 T CA 1.305 63.426 62.100 0.035 0.000 1.135 266 T CB -0.544 68.341 68.868 0.028 0.000 0.890 266 T HN 0.944 nan 8.240 nan 0.000 0.480 267 D N 0.983 121.401 120.400 0.031 0.000 2.113 267 D HA 0.193 4.847 4.640 0.024 0.000 0.255 267 D C 1.531 177.849 176.300 0.031 0.000 1.225 267 D CA 0.165 54.182 54.000 0.028 0.000 0.972 267 D CB -0.401 40.414 40.800 0.024 0.000 1.208 267 D HN 0.112 nan 8.370 nan 0.000 0.526 268 G N -1.513 107.303 108.800 0.027 0.000 3.262 268 G HA2 0.150 4.125 3.960 0.024 0.000 0.228 268 G HA3 0.150 4.125 3.960 0.024 0.000 0.228 268 G C 0.018 174.935 174.900 0.029 0.000 1.197 268 G CA -0.374 44.741 45.100 0.026 0.000 0.819 268 G HN 0.317 nan 8.290 nan 0.000 0.531 269 S N -0.157 115.564 115.700 0.036 0.000 2.579 269 S HA 0.471 4.956 4.470 0.024 0.000 0.275 269 S C 1.097 175.729 174.600 0.053 0.000 1.345 269 S CA -0.065 58.160 58.200 0.042 0.000 1.031 269 S CB 1.354 64.581 63.200 0.045 0.000 0.892 269 S HN 0.422 nan 8.310 nan 0.000 0.529 270 G N 0.801 109.634 108.800 0.055 0.000 2.588 270 G HA2 0.436 4.410 3.960 0.024 0.000 0.281 270 G HA3 0.436 4.410 3.960 0.024 0.000 0.281 270 G C -0.708 174.268 174.900 0.127 0.000 1.236 270 G CA -0.550 44.592 45.100 0.070 0.000 0.969 270 G HN 0.584 nan 8.290 nan 0.000 0.504 271 T N 0.856 115.530 114.554 0.200 0.000 2.770 271 T HA 0.553 4.917 4.350 0.024 0.000 0.297 271 T C 0.573 175.408 174.700 0.226 0.000 0.997 271 T CA -0.044 62.201 62.100 0.242 0.000 0.949 271 T CB 1.028 70.105 68.868 0.348 0.000 0.941 271 T HN 0.813 nan 8.240 nan 0.000 0.457 272 A N 4.075 127.000 122.820 0.175 0.000 2.498 272 A HA 0.620 4.954 4.320 0.024 0.000 0.239 272 A C -0.121 177.585 177.584 0.204 0.000 1.068 272 A CA -0.149 51.984 52.037 0.160 0.000 0.766 272 A CB -0.364 18.703 19.000 0.113 0.000 1.003 272 A HN 0.822 nan 8.150 nan 0.000 0.497 273 L N -1.040 120.308 121.223 0.208 0.000 2.892 273 L HA 1.023 5.377 4.340 0.024 0.000 0.269 273 L C -0.192 176.825 176.870 0.246 0.000 1.058 273 L CA -0.009 54.987 54.840 0.260 0.000 0.923 273 L CB 1.023 43.258 42.059 0.294 0.000 1.518 273 L HN 1.399 nan 8.230 nan 0.000 0.402 274 G N -1.396 107.589 108.800 0.309 0.000 2.616 274 G HA2 0.625 4.600 3.960 0.024 0.000 0.294 274 G HA3 0.625 4.600 3.960 0.024 0.000 0.294 274 G C -2.493 172.640 174.900 0.389 0.000 1.489 274 G CA -0.030 45.209 45.100 0.232 0.000 0.836 274 G HN 1.586 nan 8.290 nan 0.000 0.527 275 W N -0.371 120.982 121.300 0.087 0.000 3.074 275 W HA 0.813 5.485 4.660 0.020 0.000 0.332 275 W C -0.939 175.656 176.519 0.126 0.000 1.253 275 W CA -1.202 56.181 57.345 0.063 0.000 1.180 275 W CB 1.045 30.498 29.460 -0.011 0.000 1.445 275 W HN 0.608 nan 8.180 nan 0.000 0.573 276 T N 1.540 116.249 114.554 0.259 0.000 2.908 276 T HA 0.699 5.063 4.350 0.024 0.000 0.290 276 T C -1.476 173.290 174.700 0.110 0.000 1.034 276 T CA -0.716 61.451 62.100 0.112 0.000 1.010 276 T CB 1.948 70.836 68.868 0.034 0.000 1.068 276 T HN 0.470 nan 8.240 nan 0.000 0.481 277 V N 1.602 121.470 119.914 -0.077 0.000 2.567 277 V HA 0.674 4.809 4.120 0.024 0.000 0.298 277 V C -0.398 175.335 176.094 -0.602 0.000 1.047 277 V CA -1.013 61.075 62.300 -0.354 0.000 0.880 277 V CB 1.625 33.052 31.823 -0.660 0.000 1.009 277 V HN 1.126 nan 8.190 nan 0.000 0.429 278 A N 4.081 126.663 122.820 -0.396 0.000 2.289 278 A HA 0.583 4.918 4.320 0.024 0.000 0.298 278 A C -0.519 176.857 177.584 -0.347 0.000 1.208 278 A CA -0.376 51.490 52.037 -0.285 0.000 0.845 278 A CB 0.197 19.146 19.000 -0.085 0.000 1.125 278 A HN 0.924 nan 8.150 nan 0.000 0.517 279 W N 2.818 124.065 121.300 -0.088 0.000 1.303 279 W HA 0.320 4.993 4.660 0.022 0.000 0.478 279 W C 0.802 177.365 176.519 0.075 0.000 0.604 279 W CA 0.140 57.356 57.345 -0.215 0.000 2.319 279 W CB 0.048 29.312 29.460 -0.327 0.000 1.443 279 W HN 0.619 nan 8.180 nan 0.000 0.249 280 K N 2.949 123.591 120.400 0.402 0.000 2.535 280 K HA 0.258 4.593 4.320 0.024 0.000 0.250 280 K C -0.604 176.169 176.600 0.288 0.000 0.948 280 K CA -0.534 55.947 56.287 0.323 0.000 0.796 280 K CB 0.991 33.568 32.500 0.128 0.000 1.216 280 K HN 0.202 nan 8.250 nan 0.000 0.432 281 N N 1.641 120.429 118.700 0.146 0.000 3.418 281 N HA 0.206 4.960 4.740 0.024 0.000 0.316 281 N C -0.046 175.398 175.510 -0.110 0.000 1.601 281 N CA -0.680 52.329 53.050 -0.067 0.000 0.805 281 N CB -0.038 38.245 38.487 -0.340 0.000 1.873 281 N HN 0.428 nan 8.380 nan 0.000 0.615 282 N N -0.934 117.607 118.700 -0.265 0.000 2.381 282 N HA -0.061 4.694 4.740 0.024 0.000 0.182 282 N C 0.630 175.879 175.510 -0.435 0.000 1.025 282 N CA 1.220 54.032 53.050 -0.396 0.000 0.888 282 N CB -0.228 37.904 38.487 -0.592 0.000 0.965 282 N HN 0.474 nan 8.380 nan 0.000 0.438 283 Y N 0.215 120.495 120.300 -0.034 0.000 2.389 283 Y HA 0.255 4.820 4.550 0.025 0.000 0.292 283 Y C 1.075 176.991 175.900 0.028 0.000 1.117 283 Y CA 0.326 58.423 58.100 -0.005 0.000 1.195 283 Y CB 0.406 38.859 38.460 -0.012 0.000 1.076 283 Y HN -0.168 nan 8.280 nan 0.000 0.548 284 R N -0.563 120.056 120.500 0.197 0.000 2.795 284 R HA 0.382 4.737 4.340 0.024 0.000 0.268 284 R C -1.633 174.755 176.300 0.146 0.000 1.041 284 R CA -1.047 55.151 56.100 0.163 0.000 0.927 284 R CB 1.305 31.726 30.300 0.201 0.000 1.235 284 R HN -0.164 nan 8.270 nan 0.000 0.463 285 N N -0.076 118.646 118.700 0.037 0.000 2.571 285 N HA 0.283 5.038 4.740 0.024 0.000 0.286 285 N C -0.997 174.361 175.510 -0.252 0.000 1.138 285 N CA -0.220 52.771 53.050 -0.098 0.000 0.859 285 N CB 2.053 40.391 38.487 -0.250 0.000 1.414 285 N HN 0.733 nan 8.380 nan 0.000 0.529 286 A N 2.201 124.970 122.820 -0.086 0.000 2.275 286 A HA 0.146 4.481 4.320 0.024 0.000 0.212 286 A C 0.013 177.597 177.584 0.001 0.000 1.201 286 A CA 0.071 52.074 52.037 -0.056 0.000 0.843 286 A CB -0.550 18.431 19.000 -0.033 0.000 0.873 286 A HN 0.786 nan 8.150 nan 0.000 0.492 287 H N 0.471 119.597 119.070 0.094 0.000 2.592 287 H HA -0.151 4.420 4.556 0.024 0.000 0.323 287 H C 0.093 175.458 175.328 0.061 0.000 1.117 287 H CA 0.962 57.049 56.048 0.066 0.000 1.120 287 H CB -2.024 27.760 29.762 0.037 0.000 1.561 287 H HN 0.837 nan 8.280 nan 0.000 0.409 288 S N -1.715 114.088 115.700 0.172 0.000 2.611 288 S HA 0.898 5.382 4.470 0.024 0.000 0.268 288 S C -0.889 173.826 174.600 0.192 0.000 1.156 288 S CA -0.532 57.762 58.200 0.158 0.000 0.817 288 S CB 2.784 66.059 63.200 0.125 0.000 1.122 288 S HN 1.007 nan 8.310 nan 0.000 0.466 289 A N 0.490 123.386 122.820 0.127 0.000 2.520 289 A HA 0.853 5.187 4.320 0.024 0.000 0.298 289 A C -0.697 176.869 177.584 -0.030 0.000 1.051 289 A CA -0.712 51.322 52.037 -0.005 0.000 0.690 289 A CB 1.700 20.666 19.000 -0.057 0.000 1.281 289 A HN 0.899 nan 8.150 nan 0.000 0.402 290 T N 1.888 116.348 114.554 -0.156 0.000 2.863 290 T HA 0.742 5.107 4.350 0.024 0.000 0.285 290 T C -0.189 174.254 174.700 -0.428 0.000 1.009 290 T CA -0.149 61.735 62.100 -0.360 0.000 0.989 290 T CB 1.522 69.984 68.868 -0.676 0.000 1.004 290 T HN 1.072 nan 8.240 nan 0.000 0.455 291 T N 0.022 114.325 114.554 -0.418 0.000 2.824 291 T HA 0.615 4.979 4.350 0.024 0.000 0.282 291 T C -1.108 173.363 174.700 -0.382 0.000 0.993 291 T CA -0.860 61.073 62.100 -0.278 0.000 0.967 291 T CB 1.185 69.968 68.868 -0.142 0.000 0.960 291 T HN 0.552 nan 8.240 nan 0.000 0.441 292 W N 1.780 122.685 121.300 -0.659 0.000 2.529 292 W HA 0.602 5.274 4.660 0.020 0.000 0.321 292 W C 0.017 176.198 176.519 -0.563 0.000 1.047 292 W CA -0.834 56.081 57.345 -0.717 0.000 1.216 292 W CB 2.267 30.779 29.460 -1.579 0.000 1.357 292 W HN 0.726 nan 8.180 nan 0.000 0.489 293 S N 1.938 117.598 115.700 -0.066 0.000 2.561 293 S HA 0.863 5.347 4.470 0.024 0.000 0.303 293 S C -0.147 174.483 174.600 0.050 0.000 1.110 293 S CA 0.033 58.225 58.200 -0.013 0.000 1.034 293 S CB 1.363 64.557 63.200 -0.010 0.000 1.010 293 S HN 0.764 nan 8.310 nan 0.000 0.482 294 G N 2.771 111.627 108.800 0.094 0.000 2.529 294 G HA2 0.548 4.523 3.960 0.024 0.000 0.238 294 G HA3 0.548 4.523 3.960 0.024 0.000 0.238 294 G C -2.029 172.959 174.900 0.147 0.000 1.207 294 G CA -0.499 44.676 45.100 0.126 0.000 0.928 294 G HN 0.940 nan 8.290 nan 0.000 0.495 295 Q N -1.276 118.620 119.800 0.160 0.000 2.353 295 Q HA 0.575 4.929 4.340 0.024 0.000 0.275 295 Q C -2.027 174.079 176.000 0.176 0.000 1.029 295 Q CA -1.019 54.883 55.803 0.165 0.000 0.848 295 Q CB 2.410 31.221 28.738 0.122 0.000 1.390 295 Q HN 0.770 nan 8.270 nan 0.000 0.401 296 Y N 1.896 122.232 120.300 0.061 0.000 2.316 296 Y HA 0.546 5.112 4.550 0.027 0.000 0.331 296 Y C -1.359 174.583 175.900 0.070 0.000 1.083 296 Y CA -0.419 57.697 58.100 0.027 0.000 1.206 296 Y CB 1.350 39.802 38.460 -0.014 0.000 1.195 296 Y HN 0.507 nan 8.280 nan 0.000 0.497 297 V N 7.364 126.916 119.914 -0.604 0.000 2.376 297 V HA 0.509 4.643 4.120 0.024 0.000 0.287 297 V C 0.559 176.243 176.094 -0.684 0.000 1.015 297 V CA -0.457 61.562 62.300 -0.468 0.000 0.834 297 V CB 0.877 32.602 31.823 -0.162 0.000 1.001 297 V HN 1.073 nan 8.190 nan 0.000 0.428 298 G N 2.522 110.956 108.800 -0.610 0.000 2.588 298 G HA2 0.773 4.747 3.960 0.024 0.000 0.281 298 G HA3 0.773 4.747 3.960 0.024 0.000 0.281 298 G C 0.214 175.069 174.900 -0.074 0.000 1.236 298 G CA 0.217 45.146 45.100 -0.285 0.000 0.969 298 G HN 1.465 nan 8.290 nan 0.000 0.504 299 G N -2.259 106.551 108.800 0.017 0.000 2.334 299 G HA2 0.468 4.442 3.960 0.024 0.000 0.315 299 G HA3 0.468 4.442 3.960 0.024 0.000 0.315 299 G C 0.887 175.810 174.900 0.038 0.000 1.284 299 G CA 0.453 45.568 45.100 0.025 0.000 0.985 299 G HN 1.589 nan 8.290 nan 0.000 0.504 300 A N -0.666 122.172 122.820 0.030 0.000 1.948 300 A HA 0.134 4.468 4.320 0.024 0.000 0.220 300 A C 1.121 178.726 177.584 0.034 0.000 1.177 300 A CA 2.451 54.505 52.037 0.028 0.000 0.636 300 A CB -0.288 18.726 19.000 0.022 0.000 0.815 300 A HN 0.652 nan 8.150 nan 0.000 0.449 301 E N -0.407 119.819 120.200 0.043 0.000 2.795 301 E HA 0.501 4.865 4.350 0.024 0.000 0.226 301 E C -0.558 176.097 176.600 0.092 0.000 1.088 301 E CA -0.417 56.020 56.400 0.061 0.000 0.812 301 E CB 1.160 30.895 29.700 0.058 0.000 1.328 301 E HN 0.512 nan 8.360 nan 0.000 0.410 302 A N 3.115 126.012 122.820 0.127 0.000 2.483 302 A HA 0.365 4.699 4.320 0.024 0.000 0.238 302 A C 0.185 177.991 177.584 0.371 0.000 1.070 302 A CA 0.378 52.539 52.037 0.206 0.000 0.770 302 A CB 0.440 19.667 19.000 0.378 0.000 1.008 302 A HN 0.569 nan 8.150 nan 0.000 0.497 303 R N 0.063 120.734 120.500 0.286 0.000 2.680 303 R HA 0.567 4.922 4.340 0.024 0.000 0.269 303 R C -1.627 174.764 176.300 0.151 0.000 1.026 303 R CA -0.646 55.646 56.100 0.320 0.000 0.889 303 R CB 1.965 32.386 30.300 0.203 0.000 1.241 303 R HN 0.650 nan 8.270 nan 0.000 0.463 304 I N 2.079 122.751 120.570 0.171 0.000 2.411 304 I HA 0.285 4.469 4.170 0.024 0.000 0.284 304 I C -0.927 175.367 176.117 0.295 0.000 1.012 304 I CA -0.623 60.759 61.300 0.136 0.000 1.119 304 I CB 1.835 39.797 38.000 -0.063 0.000 1.261 304 I HN 0.494 nan 8.210 nan 0.000 0.448 305 N N 4.523 123.358 118.700 0.226 0.000 2.422 305 N HA 0.502 5.257 4.740 0.024 0.000 0.266 305 N C -0.378 175.281 175.510 0.249 0.000 1.007 305 N CA -0.367 52.821 53.050 0.230 0.000 0.941 305 N CB 1.544 40.118 38.487 0.145 0.000 1.115 305 N HN 0.605 nan 8.380 nan 0.000 0.492 306 T N -0.773 113.972 114.554 0.318 0.000 2.865 306 T HA 0.470 4.835 4.350 0.024 0.000 0.294 306 T C -0.989 173.865 174.700 0.257 0.000 1.119 306 T CA -0.909 61.371 62.100 0.300 0.000 1.007 306 T CB 1.800 70.929 68.868 0.435 0.000 1.225 306 T HN 0.299 nan 8.240 nan 0.000 0.515 307 Q N 0.694 120.582 119.800 0.147 0.000 2.331 307 Q HA 0.508 4.863 4.340 0.024 0.000 0.272 307 Q C -1.335 174.629 176.000 -0.059 0.000 1.062 307 Q CA -0.935 54.853 55.803 -0.025 0.000 0.806 307 Q CB 2.554 31.252 28.738 -0.068 0.000 1.312 307 Q HN 0.836 nan 8.270 nan 0.000 0.431 308 W N 2.532 123.716 121.300 -0.195 0.000 2.902 308 W HA 0.764 5.435 4.660 0.019 0.000 0.346 308 W C -1.884 174.432 176.519 -0.338 0.000 1.139 308 W CA -1.105 55.981 57.345 -0.432 0.000 1.139 308 W CB 0.778 29.684 29.460 -0.924 0.000 1.439 308 W HN 0.423 nan 8.180 nan 0.000 0.558 309 L N 3.118 124.367 121.223 0.043 0.000 2.376 309 L HA 0.470 4.824 4.340 0.024 0.000 0.275 309 L C -0.582 176.316 176.870 0.047 0.000 0.987 309 L CA -0.874 53.989 54.840 0.038 0.000 0.828 309 L CB 2.149 44.178 42.059 -0.050 0.000 1.249 309 L HN 0.406 nan 8.230 nan 0.000 0.409 310 L N 3.408 124.715 121.223 0.139 0.000 2.295 310 L HA 0.494 4.849 4.340 0.024 0.000 0.281 310 L C -0.619 176.256 176.870 0.009 0.000 1.018 310 L CA -0.008 54.843 54.840 0.019 0.000 0.841 310 L CB 1.385 43.437 42.059 -0.011 0.000 1.218 310 L HN 0.583 nan 8.230 nan 0.000 0.424 311 T N 2.422 116.971 114.554 -0.007 0.000 2.767 311 T HA 0.372 4.736 4.350 0.024 0.000 0.284 311 T C -0.072 174.630 174.700 0.004 0.000 0.973 311 T CA -0.304 61.790 62.100 -0.010 0.000 0.996 311 T CB 1.469 70.329 68.868 -0.013 0.000 0.927 311 T HN 0.531 nan 8.240 nan 0.000 0.456 312 S N 1.564 117.258 115.700 -0.011 0.000 2.565 312 S HA 0.644 5.128 4.470 0.024 0.000 0.290 312 S C 0.745 175.347 174.600 0.002 0.000 1.150 312 S CA -0.898 57.305 58.200 0.005 0.000 1.058 312 S CB 1.379 64.567 63.200 -0.021 0.000 1.032 312 S HN 0.889 nan 8.310 nan 0.000 0.510 313 G N 1.802 110.619 108.800 0.028 0.000 2.378 313 G HA2 0.475 4.449 3.960 0.024 0.000 0.255 313 G HA3 0.475 4.449 3.960 0.024 0.000 0.255 313 G C 0.022 174.907 174.900 -0.025 0.000 1.270 313 G CA -0.223 44.880 45.100 0.005 0.000 0.876 313 G HN 0.722 nan 8.290 nan 0.000 0.521 314 T N -1.325 113.207 114.554 -0.035 0.000 2.812 314 T HA 0.720 5.085 4.350 0.024 0.000 0.294 314 T C 0.320 175.000 174.700 -0.034 0.000 1.159 314 T CA -0.326 61.746 62.100 -0.047 0.000 1.008 314 T CB 1.411 70.237 68.868 -0.071 0.000 1.289 314 T HN 0.787 nan 8.240 nan 0.000 0.514 315 T N -0.924 113.612 114.554 -0.029 0.000 2.868 315 T HA 0.337 4.702 4.350 0.024 0.000 0.292 315 T C 0.991 175.693 174.700 0.004 0.000 1.028 315 T CA -0.582 61.511 62.100 -0.011 0.000 1.059 315 T CB 0.520 69.386 68.868 -0.004 0.000 0.991 315 T HN 0.719 nan 8.240 nan 0.000 0.531 316 E N 0.708 120.918 120.200 0.015 0.000 2.396 316 E HA -0.081 4.284 4.350 0.024 0.000 0.200 316 E C 2.118 178.757 176.600 0.064 0.000 1.023 316 E CA 0.825 57.245 56.400 0.033 0.000 0.857 316 E CB -0.265 29.452 29.700 0.028 0.000 0.775 316 E HN 0.798 nan 8.360 nan 0.000 0.525 317 A N 1.153 124.013 122.820 0.066 0.000 2.072 317 A HA -0.027 4.308 4.320 0.024 0.000 0.216 317 A C 1.565 179.259 177.584 0.183 0.000 1.156 317 A CA 0.578 52.683 52.037 0.114 0.000 0.701 317 A CB 0.210 19.261 19.000 0.085 0.000 0.816 317 A HN 0.084 nan 8.150 nan 0.000 0.458 318 N N -0.278 118.464 118.700 0.069 0.000 2.203 318 N HA 0.209 4.963 4.740 0.024 0.000 0.207 318 N C 1.323 176.713 175.510 -0.200 0.000 1.130 318 N CA 0.738 53.740 53.050 -0.080 0.000 0.861 318 N CB 0.415 38.829 38.487 -0.122 0.000 1.005 318 N HN 0.394 nan 8.380 nan 0.000 0.507 319 A N 1.208 124.014 122.820 -0.023 0.000 2.076 319 A HA -0.129 4.206 4.320 0.024 0.000 0.220 319 A C 1.864 179.441 177.584 -0.011 0.000 1.160 319 A CA 0.717 52.742 52.037 -0.020 0.000 0.653 319 A CB -0.863 18.161 19.000 0.041 0.000 0.801 319 A HN 0.624 nan 8.150 nan 0.000 0.455 320 W N 0.849 122.146 121.300 -0.006 0.000 2.595 320 W HA -0.004 4.670 4.660 0.024 0.000 0.257 320 W C 0.668 177.183 176.519 -0.008 0.000 1.267 320 W CA 1.071 58.411 57.345 -0.008 0.000 1.300 320 W CB -0.409 29.046 29.460 -0.008 0.000 1.120 320 W HN 0.498 nan 8.180 nan 0.000 0.618 321 K N 1.218 121.109 120.400 -0.849 0.000 2.758 321 K HA 0.275 4.610 4.320 0.024 0.000 0.208 321 K C 1.036 177.392 176.600 -0.407 0.000 1.091 321 K CA 0.482 56.305 56.287 -0.773 0.000 1.059 321 K CB 0.041 31.728 32.500 -1.355 0.000 0.801 321 K HN -0.052 nan 8.250 nan 0.000 0.470 322 S N -0.484 115.066 115.700 -0.249 0.000 2.501 322 S HA 0.020 4.504 4.470 0.024 0.000 0.220 322 S C 0.462 175.007 174.600 -0.092 0.000 0.997 322 S CA -0.013 58.098 58.200 -0.149 0.000 0.919 322 S CB -0.055 63.085 63.200 -0.099 0.000 0.778 322 S HN 0.216 nan 8.310 nan 0.000 0.523 323 T N 2.759 117.266 114.554 -0.078 0.000 2.786 323 T HA 0.604 4.968 4.350 0.024 0.000 0.283 323 T C -0.595 174.086 174.700 -0.031 0.000 0.992 323 T CA -0.586 61.490 62.100 -0.041 0.000 0.954 323 T CB 1.463 70.313 68.868 -0.030 0.000 0.934 323 T HN 0.192 nan 8.240 nan 0.000 0.440 324 L N 2.850 124.081 121.223 0.013 0.000 2.360 324 L HA 0.821 5.176 4.340 0.024 0.000 0.271 324 L C -0.201 176.664 176.870 -0.009 0.000 1.057 324 L CA -1.041 53.823 54.840 0.040 0.000 0.803 324 L CB 1.629 43.782 42.059 0.156 0.000 1.207 324 L HN 0.343 nan 8.230 nan 0.000 0.445 325 V N 1.221 120.999 119.914 -0.226 0.000 2.789 325 V HA 0.977 5.111 4.120 0.024 0.000 0.311 325 V C -0.312 175.188 176.094 -0.989 0.000 1.073 325 V CA 0.161 62.145 62.300 -0.526 0.000 0.921 325 V CB 1.800 33.441 31.823 -0.303 0.000 1.009 325 V HN 0.868 nan 8.190 nan 0.000 0.426 326 G N 4.001 111.754 108.800 -1.746 0.000 2.634 326 G HA2 0.695 4.670 3.960 0.024 0.000 0.309 326 G HA3 0.695 4.670 3.960 0.024 0.000 0.309 326 G C -1.646 172.481 174.900 -1.288 0.000 1.299 326 G CA -0.206 43.927 45.100 -1.612 0.000 0.798 326 G HN 1.591 nan 8.290 nan 0.000 0.490 327 H N -1.354 117.352 119.070 -0.606 0.000 2.865 327 H HA 0.772 5.339 4.556 0.019 0.000 0.362 327 H C -1.897 173.551 175.328 0.201 0.000 1.114 327 H CA -0.968 54.977 56.048 -0.171 0.000 1.208 327 H CB 2.454 32.150 29.762 -0.109 0.000 1.727 327 H HN 0.285 nan 8.280 nan 0.000 0.534 328 D N 1.963 122.618 120.400 0.425 0.000 2.575 328 D HA 0.409 5.063 4.640 0.024 0.000 0.236 328 D C -0.576 175.858 176.300 0.222 0.000 1.075 328 D CA -0.532 53.652 54.000 0.306 0.000 0.860 328 D CB 2.408 43.441 40.800 0.388 0.000 1.475 328 D HN 0.643 nan 8.370 nan 0.000 0.474 329 T N 1.562 116.136 114.554 0.033 0.000 2.809 329 T HA 0.460 4.825 4.350 0.024 0.000 0.284 329 T C -0.528 174.170 174.700 -0.004 0.000 0.992 329 T CA -0.476 61.698 62.100 0.123 0.000 0.957 329 T CB 0.234 69.190 68.868 0.146 0.000 0.942 329 T HN 0.053 nan 8.240 nan 0.000 0.439 330 F N 2.471 122.578 119.950 0.262 0.000 2.421 330 F HA 0.669 5.214 4.527 0.031 0.000 0.337 330 F C 1.174 177.260 175.800 0.478 0.000 1.105 330 F CA -0.645 57.559 58.000 0.341 0.000 1.049 330 F CB 1.799 40.966 39.000 0.278 0.000 1.139 330 F HN 0.552 nan 8.300 nan 0.000 0.479 331 T N -1.661 113.321 114.554 0.714 0.000 2.838 331 T HA 0.415 4.779 4.350 0.024 0.000 0.292 331 T C 0.121 175.117 174.700 0.494 0.000 1.113 331 T CA -1.036 61.435 62.100 0.619 0.000 1.008 331 T CB 1.917 70.988 68.868 0.339 0.000 1.259 331 T HN 0.568 nan 8.240 nan 0.000 0.520 332 K N 0.167 120.652 120.400 0.141 0.000 2.458 332 K HA 0.315 4.649 4.320 0.024 0.000 0.194 332 K C -0.161 176.519 176.600 0.134 0.000 1.024 332 K CA -0.030 56.218 56.287 -0.064 0.000 1.108 332 K CB 0.269 32.557 32.500 -0.352 0.000 0.846 332 K HN 0.363 nan 8.250 nan 0.000 0.518 333 V N 3.977 123.995 119.914 0.173 0.000 2.348 333 V HA 0.057 4.192 4.120 0.024 0.000 0.270 333 V C 0.331 176.384 176.094 -0.068 0.000 1.037 333 V CA -0.858 61.478 62.300 0.059 0.000 0.872 333 V CB 0.511 32.356 31.823 0.036 0.000 1.002 333 V HN 0.269 nan 8.190 nan 0.000 0.464 334 K N 0.000 120.166 120.400 -0.391 0.000 2.780 334 K HA 0.000 4.335 4.320 0.024 0.000 0.191 334 K CA 0.000 55.665 56.287 -1.037 0.000 0.838 334 K CB 0.000 31.884 32.500 -1.027 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543