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 3kmu_1_B DATA FIRST_RESID 249 DATA SEQUENCE AFDTLFDHAP DKLNVVKKTL ITFVNKHLNK LNLEVTELET QFADGVYLVL DATA SEQUENCE LXGLLEGYFV PLHSFFLTPD SFEQKVLNVS FAFELXQDGG LEKPKPRPED DATA SEQUENCE IVNCDLKSTL RVLYNLFTKY RNVE 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.646 177.584 0.104 0.000 1.274 249 A CA 0.000 52.092 52.037 0.091 0.000 0.836 249 A CB 0.000 19.063 19.000 0.105 0.000 0.831 250 F N 2.068 122.002 119.950 -0.026 0.000 2.416 250 F HA 0.095 4.622 4.527 0.001 0.000 0.296 250 F C 1.482 177.259 175.800 -0.040 0.000 1.099 250 F CA 1.792 59.736 58.000 -0.094 0.000 1.427 250 F CB 0.210 39.139 39.000 -0.118 0.000 1.079 250 F HN 0.214 nan 8.300 nan 0.000 0.536 251 D N -0.294 120.104 120.400 -0.003 0.000 2.117 251 D HA -0.153 4.487 4.640 0.001 0.000 0.197 251 D C 2.254 178.530 176.300 -0.039 0.000 0.987 251 D CA 1.976 55.956 54.000 -0.033 0.000 0.829 251 D CB -0.723 40.099 40.800 0.036 0.000 0.961 251 D HN 0.243 nan 8.370 nan 0.000 0.460 252 T N 1.043 115.597 114.554 0.000 0.000 2.821 252 T HA -0.034 4.316 4.350 0.001 0.000 0.267 252 T C 2.086 176.762 174.700 -0.040 0.000 1.046 252 T CA 0.570 62.706 62.100 0.061 0.000 1.139 252 T CB -0.186 68.723 68.868 0.067 0.000 0.871 252 T HN 0.161 nan 8.240 nan 0.000 0.454 253 L N -0.681 120.449 121.223 -0.154 0.000 2.478 253 L HA 0.187 4.527 4.340 0.001 0.000 0.223 253 L C 2.032 178.718 176.870 -0.306 0.000 1.140 253 L CA 0.684 55.386 54.840 -0.231 0.000 0.842 253 L CB -0.462 41.421 42.059 -0.293 0.000 0.953 253 L HN 0.154 nan 8.230 nan 0.000 0.452 254 F N 0.644 120.290 119.950 -0.507 0.000 2.343 254 F HA 0.010 4.537 4.527 0.000 0.000 0.286 254 F C 1.999 177.601 175.800 -0.329 0.000 1.057 254 F CA 0.990 58.713 58.000 -0.462 0.000 1.365 254 F CB 0.295 38.972 39.000 -0.538 0.000 1.114 254 F HN 0.002 nan 8.300 nan 0.000 0.545 255 D N -1.730 118.530 120.400 -0.234 0.000 2.271 255 D HA -0.003 4.637 4.640 0.001 0.000 0.206 255 D C 0.859 176.740 176.300 -0.698 0.000 0.967 255 D CA 1.032 54.735 54.000 -0.495 0.000 0.867 255 D CB -0.145 40.295 40.800 -0.599 0.000 0.960 255 D HN 0.428 nan 8.370 nan 0.000 0.509 256 H N -0.791 118.220 119.070 -0.098 0.000 2.649 256 H HA 0.599 5.156 4.556 0.001 0.000 0.258 256 H C -0.255 175.017 175.328 -0.093 0.000 1.165 256 H CA -0.127 55.872 56.048 -0.082 0.000 1.006 256 H CB 1.088 30.818 29.762 -0.054 0.000 1.743 256 H HN -0.029 nan 8.280 nan 0.000 0.609 257 A N 1.521 124.297 122.820 -0.074 0.000 3.422 257 A HA 0.374 4.694 4.320 0.001 0.000 0.271 257 A C -2.278 175.227 177.584 -0.131 0.000 1.104 257 A CA -0.881 51.108 52.037 -0.080 0.000 0.899 257 A CB 0.696 19.654 19.000 -0.070 0.000 1.309 257 A HN -0.092 nan 8.150 nan 0.000 0.580 258 P HA -0.152 nan 4.420 nan 0.000 0.218 258 P C 1.163 178.402 177.300 -0.101 0.000 1.149 258 P CA 1.585 64.599 63.100 -0.144 0.000 0.817 258 P CB 0.123 31.749 31.700 -0.123 0.000 0.785 259 D N 0.108 120.464 120.400 -0.073 0.000 2.149 259 D HA -0.196 4.445 4.640 0.001 0.000 0.198 259 D C 1.331 177.600 176.300 -0.051 0.000 0.990 259 D CA 1.305 55.274 54.000 -0.051 0.000 0.839 259 D CB -0.377 40.401 40.800 -0.036 0.000 0.948 259 D HN 0.155 nan 8.370 nan 0.000 0.460 260 K N 0.736 121.097 120.400 -0.065 0.000 2.044 260 K HA 0.092 4.412 4.320 0.001 0.000 0.204 260 K C 2.564 179.115 176.600 -0.081 0.000 1.045 260 K CA -0.097 56.152 56.287 -0.063 0.000 0.951 260 K CB -0.926 31.534 32.500 -0.067 0.000 0.738 260 K HN 0.196 nan 8.250 nan 0.000 0.443 261 L N 2.092 123.242 121.223 -0.122 0.000 2.197 261 L HA -0.245 4.096 4.340 0.001 0.000 0.215 261 L C 1.439 178.257 176.870 -0.087 0.000 1.095 261 L CA 1.330 56.086 54.840 -0.140 0.000 0.764 261 L CB -0.121 41.793 42.059 -0.241 0.000 0.897 261 L HN 0.242 nan 8.230 nan 0.000 0.436 262 N N -1.425 117.231 118.700 -0.073 0.000 2.402 262 N HA -0.050 4.690 4.740 0.001 0.000 0.174 262 N C 1.715 177.210 175.510 -0.026 0.000 1.027 262 N CA 1.070 54.093 53.050 -0.044 0.000 0.891 262 N CB -0.040 38.420 38.487 -0.045 0.000 1.016 262 N HN 0.180 nan 8.380 nan 0.000 0.439 263 V N 0.954 120.850 119.914 -0.029 0.000 2.427 263 V HA -0.115 4.005 4.120 0.001 0.000 0.248 263 V C 2.453 178.528 176.094 -0.033 0.000 1.051 263 V CA 0.929 63.216 62.300 -0.021 0.000 1.048 263 V CB -0.470 31.343 31.823 -0.016 0.000 0.666 263 V HN 0.006 nan 8.190 nan 0.000 0.456 264 V N -0.020 119.870 119.914 -0.041 0.000 2.233 264 V HA -0.294 3.827 4.120 0.001 0.000 0.247 264 V C 2.569 178.649 176.094 -0.023 0.000 1.050 264 V CA 2.185 64.456 62.300 -0.048 0.000 1.010 264 V CB -0.605 31.199 31.823 -0.032 0.000 0.637 264 V HN 0.513 nan 8.190 nan 0.000 0.444 265 K N -0.295 120.112 120.400 0.012 0.000 2.057 265 K HA -0.203 4.117 4.320 0.001 0.000 0.207 265 K C 2.298 178.928 176.600 0.051 0.000 1.049 265 K CA 1.127 57.444 56.287 0.051 0.000 0.931 265 K CB -0.309 32.224 32.500 0.056 0.000 0.714 265 K HN 0.279 nan 8.250 nan 0.000 0.440 266 K N 0.995 121.412 120.400 0.028 0.000 2.044 266 K HA -0.150 4.170 4.320 0.001 0.000 0.210 266 K C 1.879 178.504 176.600 0.042 0.000 1.049 266 K CA 1.865 58.174 56.287 0.035 0.000 0.927 266 K CB -0.183 32.329 32.500 0.021 0.000 0.713 266 K HN 0.079 nan 8.250 nan 0.000 0.443 267 T N 2.045 116.600 114.554 0.001 0.000 2.857 267 T HA -0.029 4.321 4.350 0.001 0.000 0.266 267 T C 1.935 176.642 174.700 0.012 0.000 1.048 267 T CA 0.811 62.896 62.100 -0.026 0.000 1.139 267 T CB -0.033 68.737 68.868 -0.163 0.000 0.874 267 T HN 0.159 nan 8.240 nan 0.000 0.455 268 L N 0.457 121.680 121.223 0.001 0.000 2.083 268 L HA -0.034 4.306 4.340 0.001 0.000 0.209 268 L C 2.293 179.320 176.870 0.262 0.000 1.083 268 L CA 1.243 56.169 54.840 0.143 0.000 0.752 268 L CB -0.497 41.636 42.059 0.122 0.000 0.899 268 L HN 0.323 nan 8.230 nan 0.000 0.433 269 I N -1.408 119.277 120.570 0.192 0.000 2.353 269 I HA -0.204 3.966 4.170 0.001 0.000 0.248 269 I C 2.454 178.676 176.117 0.175 0.000 1.119 269 I CA 0.960 62.377 61.300 0.196 0.000 1.417 269 I CB -0.630 37.459 38.000 0.149 0.000 1.078 269 I HN 0.141 nan 8.210 nan 0.000 0.421 270 T N 1.383 116.035 114.554 0.164 0.000 2.684 270 T HA -0.217 4.133 4.350 0.001 0.000 0.267 270 T C 1.686 176.510 174.700 0.207 0.000 1.036 270 T CA 1.838 64.031 62.100 0.154 0.000 1.148 270 T CB -0.393 68.561 68.868 0.142 0.000 0.863 270 T HN 0.333 nan 8.240 nan 0.000 0.436 271 F N 2.537 122.582 119.950 0.159 0.000 2.075 271 F HA -0.154 4.374 4.527 0.001 0.000 0.297 271 F C 2.375 178.327 175.800 0.253 0.000 1.113 271 F CA 1.540 59.687 58.000 0.246 0.000 1.218 271 F CB -0.900 38.335 39.000 0.392 0.000 0.984 271 F HN 0.058 nan 8.300 nan 0.000 0.472 272 V N -0.716 119.217 119.914 0.031 0.000 2.515 272 V HA -0.213 3.908 4.120 0.001 0.000 0.250 272 V C 2.019 178.112 176.094 -0.002 0.000 1.058 272 V CA 2.280 64.558 62.300 -0.037 0.000 1.064 272 V CB -1.111 30.892 31.823 0.300 0.000 0.675 272 V HN 0.460 nan 8.190 nan 0.000 0.461 273 N N 0.814 119.531 118.700 0.028 0.000 2.354 273 N HA -0.108 4.632 4.740 0.001 0.000 0.179 273 N C 1.842 177.300 175.510 -0.085 0.000 1.021 273 N CA 1.420 54.464 53.050 -0.010 0.000 0.887 273 N CB -0.158 38.344 38.487 0.025 0.000 0.974 273 N HN 0.647 nan 8.380 nan 0.000 0.437 274 K N 0.624 120.933 120.400 -0.152 0.000 2.044 274 K HA -0.177 4.143 4.320 0.001 0.000 0.210 274 K C 1.568 177.922 176.600 -0.409 0.000 1.049 274 K CA 1.391 57.495 56.287 -0.305 0.000 0.927 274 K CB 0.049 32.288 32.500 -0.435 0.000 0.713 274 K HN 0.331 nan 8.250 nan 0.000 0.443 275 H N -0.229 118.740 119.070 -0.168 0.000 2.370 275 H HA 0.018 4.574 4.556 0.000 0.000 0.304 275 H C 2.292 177.526 175.328 -0.156 0.000 1.055 275 H CA 1.030 56.969 56.048 -0.181 0.000 1.373 275 H CB -0.134 29.464 29.762 -0.273 0.000 1.423 275 H HN 0.141 nan 8.280 nan 0.000 0.533 276 L N 1.199 122.390 121.223 -0.054 0.000 2.201 276 L HA -0.149 4.191 4.340 0.001 0.000 0.212 276 L C 1.997 178.789 176.870 -0.129 0.000 1.105 276 L CA 0.550 55.311 54.840 -0.132 0.000 0.775 276 L CB -0.300 41.633 42.059 -0.210 0.000 0.913 276 L HN 0.178 nan 8.230 nan 0.000 0.440 277 N N 0.525 119.169 118.700 -0.094 0.000 2.272 277 N HA -0.174 4.567 4.740 0.001 0.000 0.185 277 N C 1.634 177.106 175.510 -0.064 0.000 1.014 277 N CA 1.068 54.073 53.050 -0.074 0.000 0.870 277 N CB -0.151 38.301 38.487 -0.058 0.000 0.975 277 N HN 0.362 nan 8.380 nan 0.000 0.433 278 K N 0.378 120.740 120.400 -0.063 0.000 2.211 278 K HA -0.011 4.309 4.320 0.001 0.000 0.204 278 K C 1.317 177.891 176.600 -0.043 0.000 1.047 278 K CA 0.700 56.959 56.287 -0.047 0.000 0.935 278 K CB -0.022 32.455 32.500 -0.038 0.000 0.728 278 K HN 0.216 nan 8.250 nan 0.000 0.452 279 L N 0.303 121.491 121.223 -0.058 0.000 2.628 279 L HA 0.111 4.452 4.340 0.001 0.000 0.229 279 L C -0.584 176.254 176.870 -0.053 0.000 1.137 279 L CA -0.094 54.716 54.840 -0.051 0.000 0.909 279 L CB -0.585 41.437 42.059 -0.062 0.000 1.137 279 L HN 0.294 nan 8.230 nan 0.000 0.470 280 N N 0.721 119.388 118.700 -0.055 0.000 2.756 280 N HA -0.164 4.576 4.740 0.001 0.000 0.248 280 N C -0.853 174.622 175.510 -0.058 0.000 1.062 280 N CA 0.075 53.099 53.050 -0.045 0.000 0.696 280 N CB -1.198 37.274 38.487 -0.025 0.000 0.946 280 N HN 0.247 nan 8.380 nan 0.000 0.548 281 L N 0.066 121.227 121.223 -0.104 0.000 2.385 281 L HA 0.480 4.820 4.340 0.001 0.000 0.273 281 L C -0.029 176.767 176.870 -0.124 0.000 0.990 281 L CA -0.574 54.176 54.840 -0.150 0.000 0.821 281 L CB 2.129 43.960 42.059 -0.381 0.000 1.279 281 L HN 0.130 nan 8.230 nan 0.000 0.412 282 E N 1.813 121.987 120.200 -0.043 0.000 2.212 282 E HA 0.516 4.866 4.350 0.001 0.000 0.268 282 E C -1.510 175.122 176.600 0.053 0.000 0.902 282 E CA -0.682 55.716 56.400 -0.003 0.000 0.779 282 E CB 2.929 32.639 29.700 0.016 0.000 1.172 282 E HN 0.232 nan 8.360 nan 0.000 0.409 283 V N 3.074 123.027 119.914 0.065 0.000 2.370 283 V HA 0.174 4.294 4.120 0.001 0.000 0.283 283 V C 1.016 177.170 176.094 0.100 0.000 1.023 283 V CA -0.132 62.231 62.300 0.105 0.000 0.857 283 V CB 1.326 33.242 31.823 0.155 0.000 0.985 283 V HN 0.925 nan 8.190 nan 0.000 0.443 284 T N 0.233 114.837 114.554 0.084 0.000 2.955 284 T HA 0.240 4.591 4.350 0.001 0.000 0.251 284 T C 0.408 175.159 174.700 0.085 0.000 1.002 284 T CA -0.008 62.138 62.100 0.076 0.000 0.970 284 T CB 0.345 69.245 68.868 0.053 0.000 1.091 284 T HN 0.542 nan 8.240 nan 0.000 0.495 285 E N 1.007 121.259 120.200 0.087 0.000 2.331 285 E HA 0.432 4.783 4.350 0.001 0.000 0.243 285 E C 0.585 177.271 176.600 0.144 0.000 0.925 285 E CA -0.352 56.105 56.400 0.094 0.000 0.760 285 E CB 0.803 30.538 29.700 0.058 0.000 1.254 285 E HN 0.223 nan 8.360 nan 0.000 0.419 286 L N 2.958 124.302 121.223 0.201 0.000 2.127 286 L HA -0.181 4.160 4.340 0.001 0.000 0.211 286 L C 1.464 178.491 176.870 0.262 0.000 1.089 286 L CA 1.181 56.201 54.840 0.300 0.000 0.757 286 L CB -0.171 42.044 42.059 0.261 0.000 0.899 286 L HN 0.549 nan 8.230 nan 0.000 0.434 287 E N -0.657 119.649 120.200 0.176 0.000 2.268 287 E HA -0.153 4.198 4.350 0.001 0.000 0.195 287 E C 1.826 178.503 176.600 0.129 0.000 0.995 287 E CA 1.681 58.170 56.400 0.149 0.000 0.836 287 E CB -0.056 29.713 29.700 0.114 0.000 0.763 287 E HN 0.590 nan 8.360 nan 0.000 0.491 288 T N -4.446 110.171 114.554 0.106 0.000 2.992 288 T HA 0.088 4.439 4.350 0.001 0.000 0.255 288 T C 1.517 176.209 174.700 -0.013 0.000 0.938 288 T CA -0.372 61.759 62.100 0.052 0.000 0.895 288 T CB -0.017 68.863 68.868 0.019 0.000 1.221 288 T HN -0.090 nan 8.240 nan 0.000 0.512 289 Q N -0.213 119.553 119.800 -0.057 0.000 2.472 289 Q HA 0.264 4.604 4.340 0.001 0.000 0.208 289 Q C 0.275 175.919 176.000 -0.593 0.000 0.958 289 Q CA 0.726 56.325 55.803 -0.340 0.000 0.932 289 Q CB -0.142 28.390 28.738 -0.343 0.000 1.007 289 Q HN 0.595 nan 8.270 nan 0.000 0.508 290 F N -1.593 118.325 119.950 -0.054 0.000 2.682 290 F HA 0.292 4.820 4.527 0.001 0.000 0.308 290 F C 1.760 177.542 175.800 -0.031 0.000 1.093 290 F CA -0.044 57.945 58.000 -0.019 0.000 1.244 290 F CB 0.211 39.255 39.000 0.072 0.000 1.052 290 F HN -0.017 nan 8.300 nan 0.000 0.573 291 A N 0.593 123.461 122.820 0.080 0.000 1.972 291 A HA -0.217 4.104 4.320 0.001 0.000 0.219 291 A C 1.887 179.466 177.584 -0.008 0.000 1.169 291 A CA 2.129 54.194 52.037 0.046 0.000 0.635 291 A CB -0.653 18.368 19.000 0.035 0.000 0.810 291 A HN 0.403 nan 8.150 nan 0.000 0.446 292 D N -2.412 117.961 120.400 -0.046 0.000 2.340 292 D HA 0.263 4.903 4.640 0.001 0.000 0.220 292 D C 1.228 177.527 176.300 -0.002 0.000 1.039 292 D CA 1.081 55.052 54.000 -0.048 0.000 0.866 292 D CB -0.413 40.346 40.800 -0.067 0.000 0.913 292 D HN 0.742 nan 8.370 nan 0.000 0.523 293 G N -0.214 108.601 108.800 0.025 0.000 2.284 293 G HA2 -0.383 3.577 3.960 0.001 0.000 0.247 293 G HA3 -0.383 3.577 3.960 0.001 0.000 0.247 293 G C 1.205 176.201 174.900 0.160 0.000 1.012 293 G CA 0.406 45.547 45.100 0.068 0.000 0.618 293 G HN 0.331 nan 8.290 nan 0.000 0.521 294 V N 0.511 120.539 119.914 0.190 0.000 2.237 294 V HA -0.183 3.938 4.120 0.001 0.000 0.245 294 V C 2.343 178.665 176.094 0.379 0.000 1.046 294 V CA 2.529 65.035 62.300 0.343 0.000 1.007 294 V CB -0.795 31.215 31.823 0.313 0.000 0.638 294 V HN 0.436 nan 8.190 nan 0.000 0.445 295 Y N -0.120 120.225 120.300 0.075 0.000 2.274 295 Y HA -0.094 4.455 4.550 -0.001 0.000 0.290 295 Y C 2.309 178.326 175.900 0.195 0.000 1.145 295 Y CA 0.493 58.632 58.100 0.066 0.000 1.203 295 Y CB -0.973 37.370 38.460 -0.195 0.000 0.984 295 Y HN 0.177 nan 8.280 nan 0.000 0.533 296 L N -1.458 120.006 121.223 0.402 0.000 2.046 296 L HA -0.200 4.140 4.340 0.001 0.000 0.208 296 L C 2.336 179.223 176.870 0.028 0.000 1.077 296 L CA 0.798 55.777 54.840 0.231 0.000 0.747 296 L CB -0.737 41.413 42.059 0.153 0.000 0.896 296 L HN 0.026 nan 8.230 nan 0.000 0.432 297 V N 0.249 120.140 119.914 -0.038 0.000 2.261 297 V HA -0.307 3.813 4.120 0.001 0.000 0.246 297 V C 2.400 178.352 176.094 -0.236 0.000 1.047 297 V CA 1.801 63.944 62.300 -0.262 0.000 1.015 297 V CB -0.426 31.062 31.823 -0.559 0.000 0.642 297 V HN 0.338 nan 8.190 nan 0.000 0.446 298 L N -0.926 120.224 121.223 -0.121 0.000 2.042 298 L HA -0.121 4.219 4.340 0.001 0.000 0.210 298 L C 1.574 178.365 176.870 -0.133 0.000 1.076 298 L CA 0.875 55.662 54.840 -0.089 0.000 0.749 298 L CB -0.468 41.588 42.059 -0.006 0.000 0.893 298 L HN 0.258 nan 8.230 nan 0.000 0.432 302 L N 0.831 121.795 121.223 -0.432 0.000 2.093 302 L HA 0.107 4.447 4.340 0.001 0.000 0.208 302 L C 2.548 179.156 176.870 -0.437 0.000 1.085 302 L CA 0.683 55.322 54.840 -0.334 0.000 0.755 302 L CB -0.254 41.666 42.059 -0.233 0.000 0.904 302 L HN 0.141 nan 8.230 nan 0.000 0.435 303 L N -0.800 120.052 121.223 -0.618 0.000 2.109 303 L HA -0.083 4.257 4.340 0.001 0.000 0.207 303 L C 2.095 178.648 176.870 -0.529 0.000 1.086 303 L CA 1.598 55.996 54.840 -0.736 0.000 0.760 303 L CB -0.614 40.728 42.059 -1.196 0.000 0.910 303 L HN 0.238 nan 8.230 nan 0.000 0.437 304 E N -0.903 118.976 120.200 -0.535 0.000 2.538 304 E HA 0.250 4.600 4.350 0.001 0.000 0.207 304 E C 0.766 177.203 176.600 -0.271 0.000 1.002 304 E CA 0.549 56.768 56.400 -0.301 0.000 0.952 304 E CB 0.425 30.042 29.700 -0.139 0.000 1.031 304 E HN 0.341 nan 8.360 nan 0.000 0.476 305 G N 2.222 110.810 108.800 -0.354 0.000 2.256 305 G HA2 -0.283 3.677 3.960 0.001 0.000 0.272 305 G HA3 -0.283 3.677 3.960 0.001 0.000 0.272 305 G C -0.301 174.570 174.900 -0.049 0.000 1.076 305 G CA 0.953 45.957 45.100 -0.161 0.000 0.882 305 G HN 0.294 nan 8.290 nan 0.000 0.497 306 Y N -2.810 117.483 120.300 -0.011 0.000 2.581 306 Y HA 0.809 5.359 4.550 -0.001 0.000 0.345 306 Y C -0.327 175.623 175.900 0.085 0.000 1.036 306 Y CA -3.531 54.588 58.100 0.033 0.000 1.042 306 Y CB 0.798 39.260 38.460 0.003 0.000 1.289 306 Y HN 0.304 nan 8.280 nan 0.000 0.471 307 F N 1.687 121.757 119.950 0.200 0.000 2.375 307 F HA 0.667 5.191 4.527 -0.005 0.000 0.333 307 F C -0.874 175.057 175.800 0.219 0.000 1.104 307 F CA -1.285 56.804 58.000 0.147 0.000 1.149 307 F CB 1.183 40.236 39.000 0.089 0.000 1.190 307 F HN 0.365 nan 8.300 nan 0.000 0.533 308 V N 7.331 126.853 119.914 -0.654 0.000 2.328 308 V HA 0.307 4.428 4.120 0.001 0.000 0.278 308 V C -2.144 173.372 176.094 -0.964 0.000 1.021 308 V CA -1.907 60.069 62.300 -0.540 0.000 0.838 308 V CB 0.900 32.546 31.823 -0.295 0.000 0.999 308 V HN 0.660 nan 8.190 nan 0.000 0.447 309 P HA 0.126 nan 4.420 nan 0.000 0.266 309 P C 0.948 177.992 177.300 -0.427 0.000 1.195 309 P CA 0.101 62.878 63.100 -0.540 0.000 0.768 309 P CB 0.676 32.048 31.700 -0.545 0.000 0.838 310 L N 1.921 123.009 121.223 -0.225 0.000 2.395 310 L HA -0.113 4.227 4.340 0.001 0.000 0.218 310 L C 1.948 178.647 176.870 -0.285 0.000 1.130 310 L CA 0.993 55.713 54.840 -0.200 0.000 0.826 310 L CB -1.014 41.003 42.059 -0.070 0.000 0.941 310 L HN 0.609 nan 8.230 nan 0.000 0.451 311 H N -2.956 116.036 119.070 -0.130 0.000 2.559 311 H HA 0.064 4.618 4.556 -0.003 0.000 0.273 311 H C 1.949 177.125 175.328 -0.254 0.000 1.000 311 H CA 0.720 56.656 56.048 -0.186 0.000 1.195 311 H CB -0.290 29.402 29.762 -0.117 0.000 1.368 311 H HN 0.027 nan 8.280 nan 0.000 0.592 312 S N -0.203 115.245 115.700 -0.420 0.000 2.501 312 S HA 0.180 4.650 4.470 0.001 0.000 0.220 312 S C -0.177 174.134 174.600 -0.482 0.000 0.997 312 S CA 0.271 58.227 58.200 -0.405 0.000 0.919 312 S CB -0.095 62.861 63.200 -0.407 0.000 0.778 312 S HN 0.570 nan 8.310 nan 0.000 0.523 313 F N -1.583 117.996 119.950 -0.618 0.000 2.789 313 F HA 0.676 5.208 4.527 0.009 0.000 0.319 313 F C -1.875 173.593 175.800 -0.554 0.000 1.168 313 F CA -2.730 54.932 58.000 -0.564 0.000 0.934 313 F CB 0.309 39.189 39.000 -0.201 0.000 1.375 313 F HN -0.207 nan 8.300 nan 0.000 0.480 314 F N 2.829 122.658 119.950 -0.201 0.000 2.313 314 F HA 0.421 4.946 4.527 -0.004 0.000 0.369 314 F C 1.014 176.582 175.800 -0.387 0.000 1.109 314 F CA -0.576 57.255 58.000 -0.282 0.000 1.132 314 F CB 1.244 40.178 39.000 -0.111 0.000 1.291 314 F HN 0.521 nan 8.300 nan 0.000 0.496 315 L N 2.542 123.460 121.223 -0.509 0.000 2.191 315 L HA -0.078 4.263 4.340 0.001 0.000 0.212 315 L C 1.421 178.257 176.870 -0.056 0.000 1.103 315 L CA 1.756 56.387 54.840 -0.349 0.000 0.769 315 L CB -0.489 41.373 42.059 -0.329 0.000 0.908 315 L HN 0.637 nan 8.230 nan 0.000 0.438 316 T N -1.733 112.808 114.554 -0.021 0.000 3.327 316 T HA 0.454 4.805 4.350 0.001 0.000 0.373 316 T C -2.526 172.187 174.700 0.022 0.000 1.589 316 T CA -1.751 60.356 62.100 0.011 0.000 1.497 316 T CB 0.308 69.178 68.868 0.003 0.000 1.032 316 T HN 0.004 nan 8.240 nan 0.000 0.640 317 P HA 0.257 nan 4.420 nan 0.000 0.265 317 P C -0.206 177.047 177.300 -0.078 0.000 1.193 317 P CA 0.156 63.232 63.100 -0.040 0.000 0.765 317 P CB 0.951 32.627 31.700 -0.039 0.000 0.823 318 D N 0.222 120.541 120.400 -0.134 0.000 2.479 318 D HA 0.126 4.766 4.640 0.001 0.000 0.218 318 D C -0.260 175.986 176.300 -0.089 0.000 1.177 318 D CA -0.034 53.911 54.000 -0.090 0.000 0.830 318 D CB 0.337 41.092 40.800 -0.075 0.000 1.014 318 D HN 0.383 nan 8.370 nan 0.000 0.503 319 S N -2.122 113.509 115.700 -0.114 0.000 2.587 319 S HA 0.163 4.633 4.470 0.001 0.000 0.269 319 S C 0.347 174.929 174.600 -0.030 0.000 1.154 319 S CA -0.869 57.298 58.200 -0.055 0.000 0.824 319 S CB 0.024 63.176 63.200 -0.079 0.000 1.118 319 S HN -0.087 nan 8.310 nan 0.000 0.462 320 F N 1.742 121.642 119.950 -0.083 0.000 2.154 320 F HA -0.026 4.501 4.527 0.000 0.000 0.301 320 F C 1.997 177.751 175.800 -0.076 0.000 1.087 320 F CA 2.337 60.299 58.000 -0.063 0.000 1.274 320 F CB -0.296 38.679 39.000 -0.041 0.000 1.009 320 F HN 0.800 nan 8.300 nan 0.000 0.485 321 E N 0.029 120.201 120.200 -0.047 0.000 2.072 321 E HA -0.211 4.140 4.350 0.001 0.000 0.191 321 E C 2.234 178.680 176.600 -0.257 0.000 0.985 321 E CA 1.557 57.880 56.400 -0.129 0.000 0.801 321 E CB -0.294 29.378 29.700 -0.047 0.000 0.750 321 E HN 0.567 nan 8.360 nan 0.000 0.452 322 Q N 0.267 119.847 119.800 -0.367 0.000 2.079 322 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 322 Q C 1.981 177.834 176.000 -0.246 0.000 0.974 322 Q CA 1.098 56.551 55.803 -0.583 0.000 0.840 322 Q CB -0.051 28.092 28.738 -0.992 0.000 0.898 322 Q HN 0.172 nan 8.270 nan 0.000 0.430 323 K N 0.099 120.358 120.400 -0.236 0.000 2.063 323 K HA -0.127 4.193 4.320 0.001 0.000 0.208 323 K C 2.088 178.555 176.600 -0.222 0.000 1.048 323 K CA 1.350 57.528 56.287 -0.182 0.000 0.928 323 K CB -0.135 32.239 32.500 -0.209 0.000 0.713 323 K HN 0.017 nan 8.250 nan 0.000 0.442 324 V N 1.949 121.641 119.914 -0.369 0.000 2.358 324 V HA -0.218 3.902 4.120 0.001 0.000 0.246 324 V C 2.228 178.234 176.094 -0.146 0.000 1.047 324 V CA 1.504 63.608 62.300 -0.325 0.000 1.035 324 V CB -0.401 31.166 31.823 -0.426 0.000 0.658 324 V HN 0.279 nan 8.190 nan 0.000 0.452 325 L N 0.038 121.221 121.223 -0.067 0.000 2.046 325 L HA -0.192 4.149 4.340 0.001 0.000 0.208 325 L C 2.488 179.447 176.870 0.148 0.000 1.077 325 L CA 1.550 56.435 54.840 0.076 0.000 0.747 325 L CB -0.733 41.442 42.059 0.192 0.000 0.896 325 L HN 0.383 nan 8.230 nan 0.000 0.432 326 N N -0.259 118.548 118.700 0.178 0.000 2.084 326 N HA -0.150 4.591 4.740 0.001 0.000 0.190 326 N C 1.850 177.401 175.510 0.069 0.000 1.030 326 N CA 1.227 54.417 53.050 0.235 0.000 0.849 326 N CB -0.518 38.118 38.487 0.249 0.000 1.012 326 N HN 0.064 nan 8.380 nan 0.000 0.423 327 V N 0.626 120.477 119.914 -0.106 0.000 2.343 327 V HA -0.174 3.946 4.120 0.001 0.000 0.247 327 V C 2.218 177.982 176.094 -0.549 0.000 1.051 327 V CA 1.521 63.599 62.300 -0.371 0.000 1.036 327 V CB -0.645 30.909 31.823 -0.448 0.000 0.654 327 V HN 0.271 nan 8.190 nan 0.000 0.451 328 S N -0.205 115.331 115.700 -0.274 0.000 2.368 328 S HA -0.191 4.279 4.470 0.001 0.000 0.225 328 S C 1.798 176.415 174.600 0.028 0.000 1.030 328 S CA 1.792 59.921 58.200 -0.119 0.000 0.999 328 S CB -0.464 62.745 63.200 0.015 0.000 0.844 328 S HN 0.609 nan 8.310 nan 0.000 0.459 329 F N 2.725 122.625 119.950 -0.083 0.000 2.134 329 F HA -0.077 4.453 4.527 0.004 0.000 0.299 329 F C 2.272 178.035 175.800 -0.062 0.000 1.097 329 F CA 0.833 58.801 58.000 -0.053 0.000 1.264 329 F CB -0.899 38.074 39.000 -0.045 0.000 1.001 329 F HN 0.165 nan 8.300 nan 0.000 0.479 330 A N 0.122 122.795 122.820 -0.246 0.000 1.902 330 A HA -0.155 4.165 4.320 0.001 0.000 0.217 330 A C 2.099 179.653 177.584 -0.049 0.000 1.181 330 A CA 1.635 53.509 52.037 -0.273 0.000 0.623 330 A CB -1.396 17.493 19.000 -0.185 0.000 0.818 330 A HN 0.381 nan 8.150 nan 0.000 0.443 331 F N 0.593 120.494 119.950 -0.082 0.000 2.171 331 F HA -0.084 4.445 4.527 0.003 0.000 0.300 331 F C 2.427 178.184 175.800 -0.071 0.000 1.090 331 F CA 1.037 59.003 58.000 -0.056 0.000 1.293 331 F CB -0.908 38.080 39.000 -0.020 0.000 1.013 331 F HN 0.232 nan 8.300 nan 0.000 0.486 332 E N 0.674 120.935 120.200 0.102 0.000 2.051 332 E HA -0.128 4.222 4.350 0.001 0.000 0.192 332 E C 1.498 178.061 176.600 -0.061 0.000 0.991 332 E CA 0.439 56.854 56.400 0.025 0.000 0.799 332 E CB -0.710 29.017 29.700 0.045 0.000 0.748 332 E HN 0.277 nan 8.360 nan 0.000 0.449 336 D N 1.273 121.673 120.400 -0.000 0.000 2.158 336 D HA -0.122 4.519 4.640 0.001 0.000 0.197 336 D C 1.637 177.952 176.300 0.026 0.000 0.995 336 D CA 1.854 55.851 54.000 -0.004 0.000 0.846 336 D CB -0.346 40.429 40.800 -0.041 0.000 0.941 336 D HN 0.456 nan 8.370 nan 0.000 0.456 337 G N -1.417 107.418 108.800 0.059 0.000 2.920 337 G HA2 0.276 4.236 3.960 0.001 0.000 0.208 337 G HA3 0.276 4.236 3.960 0.001 0.000 0.208 337 G C 1.173 176.106 174.900 0.054 0.000 1.159 337 G CA 0.587 45.750 45.100 0.104 0.000 0.784 337 G HN 0.485 nan 8.290 nan 0.000 0.535 338 G N -0.738 108.071 108.800 0.016 0.000 2.184 338 G HA2 -0.220 3.740 3.960 0.001 0.000 0.206 338 G HA3 -0.220 3.740 3.960 0.001 0.000 0.206 338 G C 0.339 175.214 174.900 -0.041 0.000 0.995 338 G CA -0.116 44.972 45.100 -0.019 0.000 0.651 338 G HN 0.386 nan 8.290 nan 0.000 0.511 339 L N 2.247 123.452 121.223 -0.031 0.000 2.380 339 L HA 0.369 4.709 4.340 0.001 0.000 0.273 339 L C 1.347 178.186 176.870 -0.053 0.000 1.138 339 L CA -0.615 54.193 54.840 -0.053 0.000 0.832 339 L CB 0.643 42.678 42.059 -0.040 0.000 1.124 339 L HN 0.519 nan 8.230 nan 0.000 0.454 340 E N 3.432 123.592 120.200 -0.067 0.000 2.422 340 E HA 0.013 4.363 4.350 0.001 0.000 0.260 340 E C -0.380 176.169 176.600 -0.086 0.000 1.108 340 E CA -0.740 55.621 56.400 -0.065 0.000 0.943 340 E CB 0.579 30.241 29.700 -0.063 0.000 0.961 340 E HN 0.337 nan 8.360 nan 0.000 0.443 341 K N 2.158 122.510 120.400 -0.079 0.000 2.491 341 K HA 0.021 4.341 4.320 0.001 0.000 0.279 341 K C -2.097 174.392 176.600 -0.185 0.000 1.026 341 K CA -1.007 55.215 56.287 -0.108 0.000 1.070 341 K CB 0.017 32.477 32.500 -0.068 0.000 0.887 341 K HN 0.284 nan 8.250 nan 0.000 0.481 342 P HA -0.028 nan 4.420 nan 0.000 0.265 342 P C -0.337 176.752 177.300 -0.350 0.000 1.193 342 P CA 0.052 62.866 63.100 -0.475 0.000 0.765 342 P CB 0.738 31.776 31.700 -1.104 0.000 0.823 343 K N 2.914 123.166 120.400 -0.247 0.000 2.026 343 K HA -0.040 4.280 4.320 0.001 0.000 0.208 343 K C -1.129 175.396 176.600 -0.126 0.000 1.048 343 K CA 1.059 57.256 56.287 -0.149 0.000 0.929 343 K CB -1.621 30.816 32.500 -0.105 0.000 0.713 343 K HN 0.570 nan 8.250 nan 0.000 0.439 344 P HA 0.038 nan 4.420 nan 0.000 0.269 344 P C -0.622 176.698 177.300 0.034 0.000 1.209 344 P CA 0.163 63.242 63.100 -0.036 0.000 0.776 344 P CB 0.634 32.336 31.700 0.003 0.000 0.876 345 R N 3.616 124.178 120.500 0.104 0.000 2.694 345 R HA 0.071 4.411 4.340 0.001 0.000 0.268 345 R C -1.054 175.428 176.300 0.304 0.000 1.061 345 R CA -1.070 55.139 56.100 0.182 0.000 1.133 345 R CB -0.105 30.271 30.300 0.127 0.000 1.020 345 R HN 0.439 nan 8.270 nan 0.000 0.475 346 P HA -0.198 nan 4.420 nan 0.000 0.216 346 P C 0.202 177.533 177.300 0.051 0.000 1.153 346 P CA 1.526 64.704 63.100 0.130 0.000 0.858 346 P CB 0.259 31.930 31.700 -0.048 0.000 0.789 347 E N 0.040 120.289 120.200 0.081 0.000 2.160 347 E HA -0.171 4.179 4.350 0.001 0.000 0.195 347 E C 1.719 178.404 176.600 0.142 0.000 0.991 347 E CA 1.292 57.765 56.400 0.123 0.000 0.810 347 E CB -0.857 28.977 29.700 0.224 0.000 0.742 347 E HN 0.330 nan 8.360 nan 0.000 0.466 348 D N -0.020 120.459 120.400 0.133 0.000 2.178 348 D HA -0.121 4.519 4.640 0.001 0.000 0.201 348 D C 1.709 178.077 176.300 0.114 0.000 0.980 348 D CA 0.687 54.756 54.000 0.116 0.000 0.842 348 D CB -0.026 40.833 40.800 0.099 0.000 0.948 348 D HN 0.176 nan 8.370 nan 0.000 0.472 349 I N 0.577 121.222 120.570 0.126 0.000 2.233 349 I HA -0.145 4.026 4.170 0.001 0.000 0.243 349 I C 2.442 178.608 176.117 0.082 0.000 1.093 349 I CA 0.594 61.963 61.300 0.115 0.000 1.380 349 I CB -0.884 37.187 38.000 0.117 0.000 1.067 349 I HN -0.082 nan 8.210 nan 0.000 0.413 350 V N 1.544 121.485 119.914 0.045 0.000 2.427 350 V HA -0.200 3.921 4.120 0.001 0.000 0.248 350 V C 1.789 177.952 176.094 0.115 0.000 1.051 350 V CA 1.417 63.735 62.300 0.029 0.000 1.048 350 V CB -0.859 30.901 31.823 -0.106 0.000 0.666 350 V HN 0.432 nan 8.190 nan 0.000 0.456 351 N N -0.747 118.042 118.700 0.149 0.000 2.521 351 N HA -0.041 4.699 4.740 0.001 0.000 0.188 351 N C 0.765 176.335 175.510 0.100 0.000 1.146 351 N CA 0.828 53.961 53.050 0.138 0.000 0.893 351 N CB -0.401 38.168 38.487 0.136 0.000 0.975 351 N HN 0.580 nan 8.380 nan 0.000 0.451 352 C N 1.072 120.430 119.300 0.097 0.000 4.432 352 C HA -0.162 4.298 4.460 0.001 0.000 0.294 352 C C 0.281 175.327 174.990 0.092 0.000 1.398 352 C CA -0.892 58.183 59.018 0.095 0.000 1.988 352 C CB -2.581 25.210 27.740 0.084 0.000 1.251 352 C HN 0.447 nan 8.230 nan 0.000 0.791 353 D N 0.468 120.919 120.400 0.084 0.000 2.346 353 D HA 0.198 4.838 4.640 0.001 0.000 0.267 353 D C 0.783 177.117 176.300 0.057 0.000 1.320 353 D CA 0.026 54.063 54.000 0.062 0.000 0.951 353 D CB 0.462 41.290 40.800 0.046 0.000 1.079 353 D HN 0.408 nan 8.370 nan 0.000 0.509 354 L N 5.514 126.788 121.223 0.084 0.000 2.042 354 L HA -0.139 4.202 4.340 0.001 0.000 0.210 354 L C 2.249 179.132 176.870 0.021 0.000 1.076 354 L CA 1.812 56.731 54.840 0.132 0.000 0.749 354 L CB -0.481 41.736 42.059 0.263 0.000 0.893 354 L HN 0.450 nan 8.230 nan 0.000 0.432 355 K N -1.097 119.124 120.400 -0.297 0.000 2.026 355 K HA -0.164 4.156 4.320 0.001 0.000 0.208 355 K C 2.072 178.591 176.600 -0.134 0.000 1.048 355 K CA 1.687 57.577 56.287 -0.662 0.000 0.929 355 K CB -0.140 31.742 32.500 -1.029 0.000 0.713 355 K HN 0.404 nan 8.250 nan 0.000 0.439 356 S N 0.371 116.014 115.700 -0.094 0.000 2.354 356 S HA -0.159 4.311 4.470 0.001 0.000 0.219 356 S C 1.943 176.534 174.600 -0.014 0.000 1.035 356 S CA 2.063 60.239 58.200 -0.039 0.000 1.037 356 S CB -0.694 62.511 63.200 0.008 0.000 0.956 356 S HN 0.479 nan 8.310 nan 0.000 0.428 357 T N 3.163 117.740 114.554 0.038 0.000 2.624 357 T HA -0.116 4.235 4.350 0.001 0.000 0.268 357 T C 1.734 176.448 174.700 0.022 0.000 1.041 357 T CA 1.365 63.498 62.100 0.055 0.000 1.159 357 T CB -0.606 68.330 68.868 0.112 0.000 0.863 357 T HN 0.247 nan 8.240 nan 0.000 0.434 358 L N 0.260 121.534 121.223 0.085 0.000 2.201 358 L HA -0.011 4.329 4.340 0.001 0.000 0.212 358 L C 2.857 179.694 176.870 -0.056 0.000 1.105 358 L CA 1.020 55.957 54.840 0.162 0.000 0.775 358 L CB -0.539 41.771 42.059 0.418 0.000 0.913 358 L HN 0.219 nan 8.230 nan 0.000 0.440 359 R N 0.366 120.652 120.500 -0.357 0.000 2.070 359 R HA -0.141 4.200 4.340 0.001 0.000 0.232 359 R C 2.298 178.386 176.300 -0.353 0.000 1.138 359 R CA 1.629 57.218 56.100 -0.852 0.000 0.936 359 R CB -0.299 29.626 30.300 -0.625 0.000 0.839 359 R HN 0.062 nan 8.270 nan 0.000 0.429 360 V N 1.867 121.663 119.914 -0.196 0.000 2.250 360 V HA -0.326 3.794 4.120 0.001 0.000 0.250 360 V C 2.461 178.521 176.094 -0.055 0.000 1.060 360 V CA 2.179 64.416 62.300 -0.104 0.000 1.030 360 V CB -0.494 31.323 31.823 -0.009 0.000 0.643 360 V HN 0.385 nan 8.190 nan 0.000 0.445 361 L N -1.579 119.615 121.223 -0.049 0.000 2.131 361 L HA -0.211 4.130 4.340 0.001 0.000 0.210 361 L C 2.431 179.350 176.870 0.082 0.000 1.092 361 L CA 2.030 56.880 54.840 0.017 0.000 0.759 361 L CB -0.668 41.371 42.059 -0.033 0.000 0.903 361 L HN 0.467 nan 8.230 nan 0.000 0.435 362 Y N 0.833 121.071 120.300 -0.102 0.000 2.220 362 Y HA -0.181 4.370 4.550 0.000 0.000 0.291 362 Y C 2.284 178.142 175.900 -0.069 0.000 1.129 362 Y CA 1.673 59.724 58.100 -0.083 0.000 1.161 362 Y CB -0.200 38.161 38.460 -0.165 0.000 0.997 362 Y HN 0.184 nan 8.280 nan 0.000 0.522 363 N N 0.069 118.677 118.700 -0.153 0.000 2.309 363 N HA -0.152 4.588 4.740 0.001 0.000 0.182 363 N C 1.692 177.113 175.510 -0.149 0.000 1.018 363 N CA 1.010 53.936 53.050 -0.206 0.000 0.876 363 N CB -0.082 38.315 38.487 -0.150 0.000 0.972 363 N HN 0.363 nan 8.380 nan 0.000 0.434 364 L N -0.116 121.091 121.223 -0.026 0.000 2.027 364 L HA -0.155 4.185 4.340 0.001 0.000 0.206 364 L C 2.195 179.027 176.870 -0.064 0.000 1.074 364 L CA 1.124 56.052 54.840 0.146 0.000 0.745 364 L CB -0.581 41.672 42.059 0.324 0.000 0.898 364 L HN 0.175 nan 8.230 nan 0.000 0.433 365 F N 1.193 120.839 119.950 -0.507 0.000 2.095 365 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 365 F C 2.504 177.963 175.800 -0.569 0.000 1.104 365 F CA 2.213 59.672 58.000 -0.902 0.000 1.232 365 F CB -0.383 38.156 39.000 -0.767 0.000 0.987 365 F HN -0.020 nan 8.300 nan 0.000 0.475 366 T N 0.177 114.434 114.554 -0.494 0.000 2.759 366 T HA -0.254 4.096 4.350 0.001 0.000 0.269 366 T C 1.921 176.340 174.700 -0.468 0.000 1.042 366 T CA 1.835 63.641 62.100 -0.490 0.000 1.140 366 T CB -0.307 68.295 68.868 -0.444 0.000 0.864 366 T HN 0.275 nan 8.240 nan 0.000 0.455 367 K N 0.021 120.140 120.400 -0.468 0.000 2.021 367 K HA 0.009 4.330 4.320 0.001 0.000 0.205 367 K C 1.151 177.388 176.600 -0.604 0.000 1.047 367 K CA 1.055 56.986 56.287 -0.593 0.000 0.943 367 K CB -0.037 31.968 32.500 -0.825 0.000 0.725 367 K HN 0.393 nan 8.250 nan 0.000 0.439 368 Y N 0.586 120.752 120.300 -0.225 0.000 2.532 368 Y HA 0.222 4.773 4.550 0.002 0.000 0.283 368 Y C 1.599 177.444 175.900 -0.091 0.000 1.181 368 Y CA -0.524 57.525 58.100 -0.085 0.000 1.256 368 Y CB 0.315 38.824 38.460 0.082 0.000 1.112 368 Y HN 0.019 nan 8.280 nan 0.000 0.521 369 R N 0.730 121.026 120.500 -0.341 0.000 2.179 369 R HA -0.255 4.085 4.340 0.001 0.000 0.238 369 R C 1.176 177.422 176.300 -0.091 0.000 1.119 369 R CA 2.178 58.000 56.100 -0.464 0.000 0.915 369 R CB -0.335 29.584 30.300 -0.636 0.000 0.870 369 R HN 0.373 nan 8.270 nan 0.000 0.432 370 N N 0.137 118.793 118.700 -0.072 0.000 2.515 370 N HA -0.000 4.740 4.740 0.001 0.000 0.185 370 N C -0.080 175.471 175.510 0.068 0.000 1.109 370 N CA 0.253 53.302 53.050 -0.003 0.000 0.903 370 N CB 0.002 38.470 38.487 -0.031 0.000 0.969 370 N HN -0.029 nan 8.380 nan 0.000 0.450 371 V N 1.869 121.863 119.914 0.134 0.000 2.655 371 V HA -0.014 4.106 4.120 0.001 0.000 0.300 371 V C 0.816 177.052 176.094 0.236 0.000 1.044 371 V CA 0.098 62.507 62.300 0.181 0.000 1.095 371 V CB 0.754 32.702 31.823 0.209 0.000 0.952 371 V HN 0.107 nan 8.190 nan 0.000 0.485 372 E N 0.000 120.298 120.200 0.163 0.000 2.725 372 E HA 0.000 4.350 4.350 0.001 0.000 0.291 372 E CA 0.000 56.466 56.400 0.110 0.000 0.976 372 E CB 0.000 29.729 29.700 0.049 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440