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 3emx_1_B DATA FIRST_RESID 224 DATA SEQUENCE SLSYVKEGLA VLEDGRLIYI TPEEFRQLLQ GDAILAVYSK TCPHCHRDWP DATA SEQUENCE QLIQASKEVD VPIVMFIWGS LIGERELSAA RLEMNKAGVE GTPTLVFYKE DATA SEQUENCE GRIVDKLVGA TPWSLKVEKA REIY 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 224 S HA 0.000 nan 4.470 nan 0.000 0.327 224 S C 0.000 174.525 174.600 -0.124 0.000 1.055 224 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 224 S CB 0.000 62.859 63.200 -0.568 0.000 0.593 225 L N 4.519 125.630 121.223 -0.186 0.000 2.261 225 L HA 0.126 4.466 4.340 -0.000 0.000 0.216 225 L C 2.071 178.735 176.870 -0.344 0.000 1.114 225 L CA 2.423 56.891 54.840 -0.619 0.000 0.777 225 L CB -0.772 40.691 42.059 -0.993 0.000 0.910 225 L HN 0.737 nan 8.230 nan 0.000 0.440 226 S N -1.247 114.380 115.700 -0.121 0.000 2.469 226 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 226 S C 1.284 175.971 174.600 0.145 0.000 0.998 226 S CA 0.771 59.006 58.200 0.058 0.000 0.957 226 S CB -0.364 62.908 63.200 0.120 0.000 0.764 226 S HN 0.530 nan 8.310 nan 0.000 0.514 227 Y N 0.627 120.938 120.300 0.017 0.000 2.466 227 Y HA 0.337 4.887 4.550 -0.000 0.000 0.272 227 Y C 0.728 176.627 175.900 -0.001 0.000 1.169 227 Y CA -1.289 56.824 58.100 0.022 0.000 1.285 227 Y CB -0.726 37.771 38.460 0.061 0.000 1.078 227 Y HN -0.037 nan 8.280 nan 0.000 0.523 228 V N 1.865 121.827 119.914 0.080 0.000 2.498 228 V HA 0.082 4.202 4.120 -0.000 0.000 0.279 228 V C 0.471 176.562 176.094 -0.005 0.000 1.048 228 V CA -1.371 60.943 62.300 0.022 0.000 0.967 228 V CB 1.325 33.041 31.823 -0.178 0.000 0.988 228 V HN 0.040 nan 8.190 nan 0.000 0.473 229 K N 5.278 125.695 120.400 0.028 0.000 2.412 229 K HA 0.114 4.434 4.320 -0.000 0.000 0.281 229 K C 0.594 177.182 176.600 -0.020 0.000 1.027 229 K CA -0.408 55.837 56.287 -0.071 0.000 0.989 229 K CB 0.546 32.893 32.500 -0.256 0.000 0.935 229 K HN 0.860 nan 8.250 nan 0.000 0.475 230 E N 2.979 123.109 120.200 -0.117 0.000 2.392 230 E HA 0.368 4.718 4.350 -0.000 0.000 0.259 230 E C 0.382 176.929 176.600 -0.088 0.000 1.108 230 E CA -0.249 56.056 56.400 -0.158 0.000 0.916 230 E CB 1.032 30.549 29.700 -0.305 0.000 0.989 230 E HN 0.836 nan 8.360 nan 0.000 0.432 231 G N 0.324 109.059 108.800 -0.107 0.000 2.320 231 G HA2 0.135 4.095 3.960 -0.000 0.000 0.274 231 G HA3 0.135 4.095 3.960 -0.000 0.000 0.274 231 G C -1.370 173.545 174.900 0.026 0.000 1.324 231 G CA -0.652 44.450 45.100 0.003 0.000 0.957 231 G HN 0.438 nan 8.290 nan 0.000 0.481 232 L N 0.466 121.748 121.223 0.098 0.000 2.325 232 L HA 0.844 5.184 4.340 -0.000 0.000 0.278 232 L C 0.570 177.463 176.870 0.038 0.000 1.023 232 L CA -0.339 54.549 54.840 0.079 0.000 0.811 232 L CB 1.487 43.569 42.059 0.038 0.000 1.249 232 L HN 1.448 nan 8.230 nan 0.000 0.431 233 A N 2.455 125.249 122.820 -0.043 0.000 2.586 233 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 233 A C -1.743 175.769 177.584 -0.120 0.000 1.086 233 A CA -0.462 51.438 52.037 -0.227 0.000 0.665 233 A CB 1.720 20.273 19.000 -0.746 0.000 1.279 233 A HN 0.296 nan 8.150 nan 0.000 0.423 234 V N 0.999 120.829 119.914 -0.141 0.000 2.417 234 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 234 V C -0.925 175.103 176.094 -0.110 0.000 1.024 234 V CA -0.450 61.793 62.300 -0.095 0.000 0.861 234 V CB 1.376 33.157 31.823 -0.071 0.000 0.985 234 V HN 0.804 nan 8.190 nan 0.000 0.436 235 L N 5.598 126.767 121.223 -0.089 0.000 2.259 235 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 235 L C -0.134 176.683 176.870 -0.088 0.000 1.051 235 L CA 0.437 55.227 54.840 -0.082 0.000 0.824 235 L CB 0.833 42.853 42.059 -0.066 0.000 1.206 235 L HN 0.739 nan 8.230 nan 0.000 0.429 236 E N 3.707 123.856 120.200 -0.085 0.000 2.185 236 E HA 0.249 4.599 4.350 -0.000 0.000 0.261 236 E C -0.798 175.750 176.600 -0.086 0.000 0.879 236 E CA -0.525 55.826 56.400 -0.081 0.000 0.756 236 E CB 0.726 30.386 29.700 -0.067 0.000 1.152 236 E HN 0.590 nan 8.360 nan 0.000 0.416 237 D N 3.805 124.146 120.400 -0.099 0.000 2.720 237 D HA -0.238 4.402 4.640 -0.000 0.000 0.229 237 D C 0.783 177.007 176.300 -0.127 0.000 1.198 237 D CA 1.684 55.616 54.000 -0.113 0.000 0.639 237 D CB -1.111 39.635 40.800 -0.090 0.000 1.003 237 D HN 0.973 nan 8.370 nan 0.000 0.411 238 G N -0.744 107.962 108.800 -0.156 0.000 2.217 238 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.246 238 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.246 238 G C 0.434 175.253 174.900 -0.135 0.000 0.990 238 G CA 0.342 45.329 45.100 -0.188 0.000 0.627 238 G HN 0.539 nan 8.290 nan 0.000 0.522 239 R N -0.339 120.108 120.500 -0.087 0.000 2.532 239 R HA 0.721 5.061 4.340 -0.000 0.000 0.295 239 R C 0.092 176.369 176.300 -0.039 0.000 0.968 239 R CA -0.720 55.355 56.100 -0.040 0.000 0.916 239 R CB 1.207 31.489 30.300 -0.029 0.000 1.124 239 R HN 0.176 nan 8.270 nan 0.000 0.463 240 L N 4.346 125.563 121.223 -0.011 0.000 2.305 240 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 240 L C -0.417 176.394 176.870 -0.099 0.000 1.085 240 L CA -0.394 54.388 54.840 -0.096 0.000 0.813 240 L CB 0.902 42.890 42.059 -0.119 0.000 1.157 240 L HN 0.402 nan 8.230 nan 0.000 0.436 241 I N 3.673 124.146 120.570 -0.161 0.000 2.382 241 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 241 I C -0.312 175.716 176.117 -0.148 0.000 1.002 241 I CA -0.575 60.682 61.300 -0.072 0.000 1.135 241 I CB 1.073 39.050 38.000 -0.038 0.000 1.288 241 I HN 0.410 nan 8.210 nan 0.000 0.448 242 Y N 6.561 126.866 120.300 0.009 0.000 2.336 242 Y HA 0.460 5.010 4.550 -0.000 0.000 0.331 242 Y C 0.882 176.791 175.900 0.014 0.000 1.211 242 Y CA 0.026 58.130 58.100 0.007 0.000 1.346 242 Y CB 1.099 39.554 38.460 -0.008 0.000 1.271 242 Y HN 0.497 nan 8.280 nan 0.000 0.538 243 I N -1.645 119.015 120.570 0.150 0.000 3.264 243 I HA 0.716 4.886 4.170 -0.000 0.000 0.315 243 I C -0.486 175.695 176.117 0.105 0.000 1.154 243 I CA -1.177 60.185 61.300 0.104 0.000 0.962 243 I CB 2.284 40.335 38.000 0.085 0.000 1.265 243 I HN 0.511 nan 8.210 nan 0.000 0.463 244 T N -1.259 113.347 114.554 0.087 0.000 2.902 244 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 244 T C -2.095 172.662 174.700 0.095 0.000 0.992 244 T CA -1.727 60.416 62.100 0.072 0.000 1.015 244 T CB 1.258 70.157 68.868 0.053 0.000 1.044 244 T HN 0.469 nan 8.240 nan 0.000 0.520 245 P HA -0.108 nan 4.420 nan 0.000 0.216 245 P C 1.471 178.852 177.300 0.136 0.000 1.150 245 P CA 1.040 64.185 63.100 0.074 0.000 0.837 245 P CB 0.103 31.817 31.700 0.024 0.000 0.786 246 E N 0.128 120.380 120.200 0.087 0.000 2.106 246 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 246 E C 1.976 178.620 176.600 0.073 0.000 0.984 246 E CA 1.436 57.879 56.400 0.072 0.000 0.806 246 E CB -0.691 29.035 29.700 0.043 0.000 0.750 246 E HN 0.024 nan 8.360 nan 0.000 0.458 247 E N -0.636 119.613 120.200 0.080 0.000 2.107 247 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 247 E C 1.701 178.343 176.600 0.070 0.000 0.982 247 E CA 0.849 57.283 56.400 0.057 0.000 0.809 247 E CB -0.621 29.109 29.700 0.049 0.000 0.756 247 E HN 0.355 nan 8.360 nan 0.000 0.459 248 F N 1.511 121.446 119.950 -0.026 0.000 2.032 248 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 248 F C 2.187 177.944 175.800 -0.071 0.000 1.125 248 F CA 2.377 60.351 58.000 -0.043 0.000 1.202 248 F CB -0.248 38.743 39.000 -0.014 0.000 0.958 248 F HN -0.044 nan 8.300 nan 0.000 0.491 249 R N -0.309 120.243 120.500 0.087 0.000 2.096 249 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 249 R C 2.275 178.502 176.300 -0.122 0.000 1.139 249 R CA 1.699 57.773 56.100 -0.043 0.000 0.952 249 R CB -0.747 29.585 30.300 0.054 0.000 0.854 249 R HN 0.428 nan 8.270 nan 0.000 0.436 250 Q N 0.764 120.523 119.800 -0.068 0.000 2.045 250 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 250 Q C 2.341 178.268 176.000 -0.122 0.000 0.991 250 Q CA 1.553 57.314 55.803 -0.070 0.000 0.851 250 Q CB -0.350 28.366 28.738 -0.037 0.000 0.911 250 Q HN 0.410 nan 8.270 nan 0.000 0.418 251 L N 0.205 121.329 121.223 -0.165 0.000 2.083 251 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 251 L C 2.322 179.015 176.870 -0.295 0.000 1.083 251 L CA 0.695 55.413 54.840 -0.204 0.000 0.752 251 L CB -0.415 41.517 42.059 -0.210 0.000 0.899 251 L HN 0.186 nan 8.230 nan 0.000 0.433 252 L N -0.600 120.356 121.223 -0.446 0.000 2.465 252 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 252 L C 2.136 178.804 176.870 -0.336 0.000 1.145 252 L CA 0.664 55.126 54.840 -0.630 0.000 0.834 252 L CB -0.401 41.106 42.059 -0.919 0.000 0.944 252 L HN 0.412 nan 8.230 nan 0.000 0.451 253 Q N -0.293 119.397 119.800 -0.182 0.000 2.472 253 Q HA 0.048 4.388 4.340 -0.000 0.000 0.208 253 Q C 1.277 177.262 176.000 -0.024 0.000 0.958 253 Q CA 0.511 56.273 55.803 -0.067 0.000 0.932 253 Q CB 0.305 29.014 28.738 -0.048 0.000 1.007 253 Q HN 0.540 nan 8.270 nan 0.000 0.508 254 G N 0.099 108.871 108.800 -0.046 0.000 3.247 254 G HA2 0.167 4.127 3.960 -0.000 0.000 0.163 254 G HA3 0.167 4.127 3.960 -0.000 0.000 0.163 254 G C -1.074 173.857 174.900 0.052 0.000 1.206 254 G CA -0.515 44.585 45.100 0.001 0.000 0.918 254 G HN -0.053 nan 8.290 nan 0.000 0.625 255 D N 1.311 121.731 120.400 0.034 0.000 2.313 255 D HA 0.633 5.273 4.640 -0.000 0.000 0.239 255 D C 0.119 176.381 176.300 -0.064 0.000 1.142 255 D CA 0.521 54.561 54.000 0.066 0.000 0.847 255 D CB 1.295 42.084 40.800 -0.020 0.000 1.082 255 D HN 0.588 nan 8.370 nan 0.000 0.480 256 A N 2.530 125.370 122.820 0.032 0.000 2.605 256 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 256 A C -1.163 176.466 177.584 0.074 0.000 1.062 256 A CA -0.707 51.292 52.037 -0.062 0.000 0.682 256 A CB 0.969 19.866 19.000 -0.172 0.000 1.278 256 A HN 0.456 nan 8.150 nan 0.000 0.410 257 I N 1.921 122.466 120.570 -0.041 0.000 2.328 257 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 257 I C -0.578 175.485 176.117 -0.089 0.000 1.012 257 I CA -0.659 60.568 61.300 -0.122 0.000 1.195 257 I CB 1.401 39.268 38.000 -0.222 0.000 1.350 257 I HN 0.586 nan 8.210 nan 0.000 0.464 258 L N 7.520 128.742 121.223 -0.003 0.000 2.290 258 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 258 L C 0.131 177.040 176.870 0.066 0.000 1.078 258 L CA 0.072 54.946 54.840 0.058 0.000 0.815 258 L CB 0.919 43.094 42.059 0.195 0.000 1.162 258 L HN 0.658 nan 8.230 nan 0.000 0.435 259 A N 5.795 128.677 122.820 0.104 0.000 2.256 259 A HA 0.629 4.949 4.320 -0.000 0.000 0.317 259 A C -0.802 176.952 177.584 0.283 0.000 1.318 259 A CA -0.580 51.544 52.037 0.146 0.000 0.894 259 A CB 0.571 19.592 19.000 0.036 0.000 1.165 259 A HN 0.514 nan 8.150 nan 0.000 0.525 260 V N 4.150 124.275 119.914 0.351 0.000 2.368 260 V HA 0.308 4.428 4.120 -0.000 0.000 0.266 260 V C -0.704 175.695 176.094 0.509 0.000 1.045 260 V CA -0.052 62.517 62.300 0.448 0.000 0.899 260 V CB -0.291 31.730 31.823 0.330 0.000 1.006 260 V HN 0.753 nan 8.190 nan 0.000 0.470 261 Y N 2.341 122.763 120.300 0.203 0.000 2.562 261 Y HA 0.717 5.267 4.550 -0.000 0.000 0.343 261 Y C 0.314 176.242 175.900 0.047 0.000 1.025 261 Y CA -0.942 57.202 58.100 0.072 0.000 1.082 261 Y CB 2.465 40.902 38.460 -0.040 0.000 1.264 261 Y HN 0.539 nan 8.280 nan 0.000 0.478 262 S N 0.794 116.539 115.700 0.075 0.000 2.548 262 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 262 S C -0.070 174.565 174.600 0.058 0.000 1.129 262 S CA -0.782 57.493 58.200 0.125 0.000 0.931 262 S CB 1.096 64.354 63.200 0.097 0.000 1.068 262 S HN 0.722 nan 8.310 nan 0.000 0.480 263 K N 1.340 121.806 120.400 0.111 0.000 2.439 263 K HA -0.020 4.300 4.320 -0.000 0.000 0.197 263 K C 1.760 178.489 176.600 0.215 0.000 1.041 263 K CA 1.415 57.737 56.287 0.058 0.000 0.970 263 K CB -0.165 32.352 32.500 0.028 0.000 0.773 263 K HN 0.802 nan 8.250 nan 0.000 0.479 264 T N -1.965 112.706 114.554 0.195 0.000 3.088 264 T HA -0.017 4.332 4.350 -0.000 0.000 0.259 264 T C 1.004 175.749 174.700 0.075 0.000 1.122 264 T CA -0.150 62.031 62.100 0.135 0.000 1.095 264 T CB -0.418 68.506 68.868 0.094 0.000 0.930 264 T HN 0.154 nan 8.240 nan 0.000 0.508 265 C N 4.020 123.373 119.300 0.088 0.000 2.347 265 C HA 0.541 5.001 4.460 -0.000 0.000 0.353 265 C C -0.895 174.127 174.990 0.053 0.000 1.273 265 C CA -2.191 56.839 59.018 0.020 0.000 1.861 265 C CB 1.283 29.012 27.740 -0.018 0.000 2.420 265 C HN 0.284 nan 8.230 nan 0.000 0.542 266 P HA -0.085 nan 4.420 nan 0.000 0.217 266 P C 0.835 178.047 177.300 -0.146 0.000 1.151 266 P CA 1.695 64.687 63.100 -0.180 0.000 0.828 266 P CB -0.047 31.456 31.700 -0.328 0.000 0.788 267 H N -1.232 117.845 119.070 0.011 0.000 2.423 267 H HA -0.044 4.512 4.556 -0.000 0.000 0.297 267 H C 2.198 177.493 175.328 -0.056 0.000 1.075 267 H CA 1.174 57.218 56.048 -0.006 0.000 1.342 267 H CB -0.897 28.852 29.762 -0.021 0.000 1.395 267 H HN 0.129 nan 8.280 nan 0.000 0.530 268 C N 0.159 119.415 119.300 -0.074 0.000 2.429 268 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 268 C C 2.510 177.410 174.990 -0.150 0.000 1.262 268 C CA 0.713 59.481 59.018 -0.417 0.000 1.733 268 C CB -0.679 26.659 27.740 -0.671 0.000 2.010 268 C HN 0.687 nan 8.230 nan 0.000 0.483 269 H N 0.210 119.246 119.070 -0.057 0.000 2.352 269 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 269 H C 2.537 177.942 175.328 0.129 0.000 1.097 269 H CA 1.327 57.398 56.048 0.039 0.000 1.311 269 H CB -0.180 29.571 29.762 -0.017 0.000 1.377 269 H HN 0.458 nan 8.280 nan 0.000 0.504 270 R N 0.556 121.184 120.500 0.213 0.000 2.075 270 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 270 R C 1.837 178.264 176.300 0.212 0.000 1.126 270 R CA 1.275 57.485 56.100 0.184 0.000 0.963 270 R CB -0.373 30.019 30.300 0.155 0.000 0.858 270 R HN 0.318 nan 8.270 nan 0.000 0.435 271 D N -0.211 120.323 120.400 0.223 0.000 2.269 271 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 271 D C 1.640 178.184 176.300 0.407 0.000 0.963 271 D CA 0.580 54.746 54.000 0.277 0.000 0.864 271 D CB -0.109 40.841 40.800 0.249 0.000 0.936 271 D HN 0.324 nan 8.370 nan 0.000 0.505 272 W N 1.358 122.789 121.300 0.219 0.000 2.355 272 W HA -0.109 4.551 4.660 -0.000 0.000 0.309 272 W C -1.025 175.566 176.519 0.120 0.000 1.206 272 W CA 0.671 58.157 57.345 0.236 0.000 1.284 272 W CB -0.981 28.586 29.460 0.179 0.000 1.145 272 W HN 0.075 nan 8.180 nan 0.000 0.502 273 P HA -0.195 nan 4.420 nan 0.000 0.218 273 P C 1.498 178.742 177.300 -0.093 0.000 1.149 273 P CA 1.649 64.635 63.100 -0.189 0.000 0.817 273 P CB -0.283 31.393 31.700 -0.040 0.000 0.785 274 Q N -0.538 119.308 119.800 0.078 0.000 2.084 274 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 274 Q C 2.191 178.252 176.000 0.102 0.000 0.978 274 Q CA 0.979 56.890 55.803 0.181 0.000 0.844 274 Q CB -1.240 27.648 28.738 0.250 0.000 0.898 274 Q HN 0.253 nan 8.270 nan 0.000 0.426 275 L N 0.293 121.557 121.223 0.069 0.000 2.109 275 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 275 L C 2.085 178.854 176.870 -0.169 0.000 1.086 275 L CA 1.109 55.967 54.840 0.029 0.000 0.760 275 L CB -0.457 41.679 42.059 0.129 0.000 0.910 275 L HN 0.091 nan 8.230 nan 0.000 0.437 276 I N -0.676 119.667 120.570 -0.379 0.000 2.163 276 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 276 I C 2.554 178.454 176.117 -0.362 0.000 1.085 276 I CA 1.535 62.544 61.300 -0.485 0.000 1.347 276 I CB -0.209 37.378 38.000 -0.687 0.000 1.044 276 I HN 0.387 nan 8.210 nan 0.000 0.408 277 Q N 1.045 120.614 119.800 -0.385 0.000 2.096 277 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 277 Q C 2.129 177.779 176.000 -0.584 0.000 0.982 277 Q CA 2.372 57.828 55.803 -0.577 0.000 0.850 277 Q CB -0.402 27.807 28.738 -0.882 0.000 0.901 277 Q HN 0.513 nan 8.270 nan 0.000 0.422 278 A N -0.150 122.480 122.820 -0.318 0.000 1.940 278 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 278 A C 2.214 179.727 177.584 -0.117 0.000 1.176 278 A CA 2.040 54.010 52.037 -0.111 0.000 0.631 278 A CB -1.054 18.013 19.000 0.112 0.000 0.814 278 A HN 0.592 nan 8.150 nan 0.000 0.446 279 S N -0.297 115.316 115.700 -0.145 0.000 2.469 279 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 279 S C 1.472 175.987 174.600 -0.142 0.000 0.998 279 S CA 1.429 59.555 58.200 -0.124 0.000 0.957 279 S CB -0.318 62.800 63.200 -0.137 0.000 0.764 279 S HN 0.611 nan 8.310 nan 0.000 0.514 280 K N 0.487 120.766 120.400 -0.201 0.000 2.426 280 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 280 K C 1.149 177.654 176.600 -0.157 0.000 1.028 280 K CA 0.525 56.699 56.287 -0.188 0.000 1.047 280 K CB 0.217 32.571 32.500 -0.243 0.000 0.821 280 K HN 0.384 nan 8.250 nan 0.000 0.513 281 E N 0.204 120.321 120.200 -0.138 0.000 2.562 281 E HA 0.040 4.390 4.350 -0.000 0.000 0.214 281 E C 0.197 176.802 176.600 0.008 0.000 0.979 281 E CA 0.169 56.529 56.400 -0.066 0.000 1.002 281 E CB 1.073 30.741 29.700 -0.053 0.000 1.048 281 E HN 0.105 nan 8.360 nan 0.000 0.488 282 V N -1.888 118.023 119.914 -0.005 0.000 3.001 282 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 282 V C 0.129 176.209 176.094 -0.024 0.000 1.099 282 V CA -0.758 61.552 62.300 0.018 0.000 0.989 282 V CB 2.445 34.301 31.823 0.055 0.000 1.040 282 V HN -0.300 nan 8.190 nan 0.000 0.434 283 D N 0.616 120.997 120.400 -0.031 0.000 2.388 283 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 283 D C 0.853 177.093 176.300 -0.099 0.000 1.035 283 D CA 0.743 54.710 54.000 -0.055 0.000 0.875 283 D CB 1.207 41.983 40.800 -0.039 0.000 0.984 283 D HN 0.452 nan 8.370 nan 0.000 0.508 284 V N 2.250 122.073 119.914 -0.152 0.000 2.843 284 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 284 V C -2.317 173.672 176.094 -0.175 0.000 1.065 284 V CA -1.256 60.892 62.300 -0.255 0.000 1.116 284 V CB 1.197 32.694 31.823 -0.544 0.000 0.968 284 V HN -0.098 nan 8.190 nan 0.000 0.487 285 P HA 0.351 nan 4.420 nan 0.000 0.276 285 P C -0.712 176.517 177.300 -0.119 0.000 1.230 285 P CA 0.039 63.063 63.100 -0.126 0.000 0.776 285 P CB 0.379 32.006 31.700 -0.121 0.000 0.888 286 I N 3.127 123.640 120.570 -0.095 0.000 2.297 286 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 286 I C -0.199 175.874 176.117 -0.073 0.000 1.033 286 I CA -0.709 60.542 61.300 -0.081 0.000 1.253 286 I CB 1.002 38.963 38.000 -0.066 0.000 1.396 286 I HN -0.026 nan 8.210 nan 0.000 0.476 287 V N 7.735 127.607 119.914 -0.070 0.000 2.370 287 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 287 V C 0.284 176.413 176.094 0.057 0.000 1.029 287 V CA -0.401 61.878 62.300 -0.036 0.000 0.870 287 V CB 1.398 33.140 31.823 -0.134 0.000 0.984 287 V HN 0.654 nan 8.190 nan 0.000 0.451 288 M N 5.299 124.948 119.600 0.081 0.000 2.364 288 M HA 0.509 4.989 4.480 -0.000 0.000 0.334 288 M C -1.066 175.370 176.300 0.227 0.000 1.107 288 M CA -0.410 54.947 55.300 0.095 0.000 0.988 288 M CB 2.232 34.798 32.600 -0.057 0.000 1.673 288 M HN 0.647 nan 8.290 nan 0.000 0.441 289 F N 4.707 124.723 119.950 0.110 0.000 2.402 289 F HA 0.604 5.131 4.527 -0.000 0.000 0.355 289 F C -1.315 174.548 175.800 0.105 0.000 1.123 289 F CA -0.666 57.385 58.000 0.085 0.000 1.021 289 F CB 0.604 39.673 39.000 0.115 0.000 1.160 289 F HN 0.435 nan 8.300 nan 0.000 0.451 290 I N 6.861 127.146 120.570 -0.475 0.000 2.359 290 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 290 I C -0.993 174.755 176.117 -0.614 0.000 1.018 290 I CA -0.664 60.400 61.300 -0.393 0.000 1.173 290 I CB 0.658 38.514 38.000 -0.240 0.000 1.326 290 I HN 0.672 nan 8.210 nan 0.000 0.462 291 W N 6.637 127.473 121.300 -0.773 0.000 2.251 291 W HA 0.499 5.159 4.660 -0.000 0.000 0.327 291 W C 0.485 176.855 176.519 -0.247 0.000 1.361 291 W CA 0.661 57.691 57.345 -0.525 0.000 1.234 291 W CB 0.978 30.289 29.460 -0.247 0.000 1.212 291 W HN 0.500 nan 8.180 nan 0.000 0.557 292 G N 1.807 110.024 108.800 -0.972 0.000 2.695 292 G HA2 0.303 4.263 3.960 -0.000 0.000 0.290 292 G HA3 0.303 4.263 3.960 -0.000 0.000 0.290 292 G C 0.188 174.296 174.900 -1.319 0.000 1.410 292 G CA -0.177 44.438 45.100 -0.808 0.000 0.844 292 G HN 0.602 nan 8.290 nan 0.000 0.478 293 S N -0.621 114.634 115.700 -0.741 0.000 2.474 293 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 293 S C 1.757 176.124 174.600 -0.389 0.000 0.997 293 S CA 0.805 58.690 58.200 -0.525 0.000 0.949 293 S CB -0.227 62.874 63.200 -0.165 0.000 0.766 293 S HN 0.365 nan 8.310 nan 0.000 0.517 294 L N 0.620 121.624 121.223 -0.365 0.000 2.592 294 L HA 0.461 4.801 4.340 -0.000 0.000 0.227 294 L C 0.763 177.477 176.870 -0.260 0.000 1.127 294 L CA -0.405 54.286 54.840 -0.249 0.000 0.884 294 L CB -0.332 41.612 42.059 -0.191 0.000 1.065 294 L HN 0.268 nan 8.230 nan 0.000 0.457 295 I N 0.939 121.279 120.570 -0.384 0.000 2.880 295 I HA 0.066 4.236 4.170 -0.000 0.000 0.296 295 I C 1.202 177.223 176.117 -0.160 0.000 1.220 295 I CA 0.371 61.489 61.300 -0.302 0.000 1.435 295 I CB 0.591 38.338 38.000 -0.422 0.000 1.339 295 I HN 0.021 nan 8.210 nan 0.000 0.583 296 G N 5.212 113.953 108.800 -0.098 0.000 2.476 296 G HA2 0.147 4.107 3.960 -0.000 0.000 0.269 296 G HA3 0.147 4.107 3.960 -0.000 0.000 0.269 296 G C 0.435 175.324 174.900 -0.019 0.000 1.195 296 G CA -0.384 44.683 45.100 -0.054 0.000 0.843 296 G HN 0.837 nan 8.290 nan 0.000 0.545 297 E N 0.451 120.646 120.200 -0.009 0.000 2.085 297 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 297 E C 2.533 179.137 176.600 0.007 0.000 0.994 297 E CA 0.874 57.280 56.400 0.010 0.000 0.801 297 E CB 0.097 29.802 29.700 0.008 0.000 0.743 297 E HN 0.466 nan 8.360 nan 0.000 0.453 298 R N 0.324 120.822 120.500 -0.004 0.000 2.161 298 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 298 R C 2.122 178.406 176.300 -0.027 0.000 1.055 298 R CA 0.545 56.639 56.100 -0.009 0.000 0.996 298 R CB 0.064 30.361 30.300 -0.005 0.000 0.901 298 R HN 0.197 nan 8.270 nan 0.000 0.456 299 E N 0.745 120.928 120.200 -0.027 0.000 2.031 299 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 299 E C 1.862 178.438 176.600 -0.041 0.000 0.994 299 E CA 1.089 57.459 56.400 -0.050 0.000 0.800 299 E CB -0.092 29.598 29.700 -0.017 0.000 0.752 299 E HN 0.066 nan 8.360 nan 0.000 0.447 300 L N 0.988 122.238 121.223 0.045 0.000 2.017 300 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 300 L C 2.448 179.304 176.870 -0.024 0.000 1.073 300 L CA 2.002 56.902 54.840 0.100 0.000 0.745 300 L CB -0.900 41.249 42.059 0.151 0.000 0.894 300 L HN 0.008 nan 8.230 nan 0.000 0.432 301 S N -0.817 114.874 115.700 -0.016 0.000 2.365 301 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 301 S C 2.160 176.728 174.600 -0.053 0.000 1.039 301 S CA 1.536 59.722 58.200 -0.023 0.000 1.033 301 S CB -0.560 62.638 63.200 -0.004 0.000 0.887 301 S HN 0.649 nan 8.310 nan 0.000 0.447 302 A N 1.070 123.839 122.820 -0.085 0.000 1.933 302 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 302 A C 2.441 179.957 177.584 -0.112 0.000 1.175 302 A CA 1.947 53.942 52.037 -0.070 0.000 0.628 302 A CB -1.267 17.671 19.000 -0.104 0.000 0.814 302 A HN 0.808 nan 8.150 nan 0.000 0.444 303 A N -0.814 121.780 122.820 -0.377 0.000 1.930 303 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 303 A C 2.205 179.618 177.584 -0.285 0.000 1.176 303 A CA 1.317 53.087 52.037 -0.445 0.000 0.632 303 A CB -0.415 17.995 19.000 -0.983 0.000 0.819 303 A HN 0.511 nan 8.150 nan 0.000 0.445 304 R N -0.728 119.621 120.500 -0.252 0.000 2.083 304 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 304 R C 2.062 178.333 176.300 -0.049 0.000 1.137 304 R CA 1.683 57.697 56.100 -0.142 0.000 0.951 304 R CB -0.457 29.799 30.300 -0.073 0.000 0.851 304 R HN 0.441 nan 8.270 nan 0.000 0.434 305 L N 1.470 122.686 121.223 -0.012 0.000 1.990 305 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 305 L C 1.888 178.794 176.870 0.061 0.000 1.072 305 L CA 1.983 56.842 54.840 0.032 0.000 0.755 305 L CB -0.433 41.657 42.059 0.052 0.000 0.889 305 L HN 0.184 nan 8.230 nan 0.000 0.432 306 E N -0.864 119.398 120.200 0.104 0.000 2.107 306 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 306 E C 2.245 178.915 176.600 0.117 0.000 0.982 306 E CA 1.541 58.036 56.400 0.158 0.000 0.809 306 E CB -0.346 29.506 29.700 0.254 0.000 0.756 306 E HN 0.568 nan 8.360 nan 0.000 0.459 307 M N 0.895 120.527 119.600 0.052 0.000 2.099 307 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 307 M C 1.804 178.116 176.300 0.021 0.000 1.067 307 M CA 1.143 56.458 55.300 0.024 0.000 1.124 307 M CB -0.183 32.381 32.600 -0.060 0.000 1.353 307 M HN -0.019 nan 8.290 nan 0.000 0.410 308 N N 0.463 119.168 118.700 0.008 0.000 2.120 308 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 308 N C 1.476 176.998 175.510 0.020 0.000 1.024 308 N CA 1.173 54.229 53.050 0.011 0.000 0.852 308 N CB -0.355 38.136 38.487 0.006 0.000 1.003 308 N HN 0.350 nan 8.380 nan 0.000 0.424 309 K N 0.668 121.087 120.400 0.032 0.000 2.074 309 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 309 K C 1.671 178.281 176.600 0.017 0.000 1.048 309 K CA 1.342 57.648 56.287 0.032 0.000 0.926 309 K CB -0.142 32.390 32.500 0.054 0.000 0.713 309 K HN 0.168 nan 8.250 nan 0.000 0.444 310 A N 0.332 123.163 122.820 0.020 0.000 2.238 310 A HA 0.164 4.484 4.320 -0.000 0.000 0.208 310 A C 1.217 178.804 177.584 0.005 0.000 1.177 310 A CA 0.810 52.845 52.037 -0.004 0.000 0.804 310 A CB -0.239 18.759 19.000 -0.004 0.000 0.823 310 A HN 0.423 nan 8.150 nan 0.000 0.482 311 G N -0.554 108.253 108.800 0.012 0.000 2.246 311 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.273 311 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.273 311 G C 0.107 175.017 174.900 0.017 0.000 1.055 311 G CA 0.165 45.272 45.100 0.011 0.000 0.851 311 G HN 0.736 nan 8.290 nan 0.000 0.500 312 V N -0.074 119.855 119.914 0.025 0.000 2.585 312 V HA 0.192 4.312 4.120 -0.000 0.000 0.296 312 V C 1.282 177.390 176.094 0.024 0.000 1.035 312 V CA 1.173 63.494 62.300 0.035 0.000 1.084 312 V CB 1.248 33.101 31.823 0.050 0.000 0.953 312 V HN 0.598 nan 8.190 nan 0.000 0.483 313 E N 2.746 122.960 120.200 0.023 0.000 2.514 313 E HA 0.343 4.693 4.350 -0.000 0.000 0.215 313 E C 0.683 177.290 176.600 0.012 0.000 0.946 313 E CA 0.450 56.857 56.400 0.012 0.000 1.038 313 E CB 1.466 31.171 29.700 0.008 0.000 1.069 313 E HN 0.843 nan 8.360 nan 0.000 0.503 314 G N 0.891 109.706 108.800 0.025 0.000 2.606 314 G HA2 0.445 4.405 3.960 -0.000 0.000 0.300 314 G HA3 0.445 4.405 3.960 -0.000 0.000 0.300 314 G C -1.065 173.863 174.900 0.045 0.000 1.360 314 G CA -0.317 44.798 45.100 0.026 0.000 0.783 314 G HN -0.006 nan 8.290 nan 0.000 0.484 315 T N -0.978 113.601 114.554 0.043 0.000 2.903 315 T HA 0.816 5.166 4.350 -0.000 0.000 0.299 315 T C -3.037 171.674 174.700 0.019 0.000 1.093 315 T CA -1.564 60.559 62.100 0.039 0.000 1.002 315 T CB 2.663 71.546 68.868 0.026 0.000 1.127 315 T HN 0.516 nan 8.240 nan 0.000 0.488 316 P HA 0.453 nan 4.420 nan 0.000 0.274 316 P C -0.737 176.626 177.300 0.105 0.000 1.237 316 P CA -0.152 62.956 63.100 0.013 0.000 0.793 316 P CB 0.646 32.344 31.700 -0.003 0.000 0.977 317 T N 1.361 116.017 114.554 0.169 0.000 2.971 317 T HA 0.440 4.790 4.350 -0.000 0.000 0.304 317 T C -0.438 174.360 174.700 0.163 0.000 1.038 317 T CA -0.467 61.721 62.100 0.148 0.000 1.007 317 T CB 0.690 69.630 68.868 0.120 0.000 1.055 317 T HN 0.182 nan 8.240 nan 0.000 0.451 318 L N 2.933 124.233 121.223 0.128 0.000 2.282 318 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 318 L C -0.519 176.340 176.870 -0.019 0.000 1.033 318 L CA -1.094 53.749 54.840 0.006 0.000 0.807 318 L CB 1.561 43.578 42.059 -0.071 0.000 1.209 318 L HN 0.318 nan 8.230 nan 0.000 0.423 319 V N 3.427 123.297 119.914 -0.073 0.000 2.384 319 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 319 V C -0.396 175.629 176.094 -0.115 0.000 1.020 319 V CA -0.402 61.889 62.300 -0.015 0.000 0.850 319 V CB 1.440 33.298 31.823 0.058 0.000 0.987 319 V HN 0.376 nan 8.190 nan 0.000 0.436 320 F N 4.516 124.479 119.950 0.021 0.000 2.391 320 F HA 0.529 5.056 4.527 0.000 0.000 0.359 320 F C -0.106 175.695 175.800 0.003 0.000 1.122 320 F CA -0.310 57.749 58.000 0.099 0.000 1.120 320 F CB 0.743 39.761 39.000 0.031 0.000 1.142 320 F HN 0.377 nan 8.300 nan 0.000 0.483 321 Y N 2.592 123.042 120.300 0.249 0.000 2.341 321 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 321 Y C -0.008 176.052 175.900 0.266 0.000 1.014 321 Y CA -0.832 57.370 58.100 0.170 0.000 1.111 321 Y CB 1.737 40.238 38.460 0.068 0.000 1.194 321 Y HN 0.400 nan 8.280 nan 0.000 0.462 322 K N 2.052 122.631 120.400 0.298 0.000 2.463 322 K HA 0.478 4.798 4.320 -0.000 0.000 0.255 322 K C 0.150 176.859 176.600 0.181 0.000 0.942 322 K CA 0.292 56.742 56.287 0.272 0.000 0.814 322 K CB 1.275 33.863 32.500 0.147 0.000 1.122 322 K HN 0.834 nan 8.250 nan 0.000 0.425 323 E N 2.064 122.361 120.200 0.163 0.000 2.494 323 E HA -0.233 4.117 4.350 -0.000 0.000 0.249 323 E C 0.670 177.336 176.600 0.109 0.000 1.184 323 E CA 1.593 58.056 56.400 0.105 0.000 0.727 323 E CB -2.613 27.135 29.700 0.079 0.000 1.281 323 E HN 1.400 nan 8.360 nan 0.000 0.405 324 G N -4.420 104.476 108.800 0.159 0.000 2.157 324 G HA2 0.257 4.217 3.960 -0.000 0.000 0.248 324 G HA3 0.257 4.217 3.960 -0.000 0.000 0.248 324 G C 0.483 175.533 174.900 0.250 0.000 0.979 324 G CA 1.453 46.662 45.100 0.181 0.000 0.650 324 G HN 2.171 nan 8.290 nan 0.000 0.529 325 R N -0.176 120.441 120.500 0.196 0.000 2.637 325 R HA 0.841 5.181 4.340 -0.000 0.000 0.291 325 R C 0.185 176.453 176.300 -0.054 0.000 0.963 325 R CA -0.419 55.732 56.100 0.086 0.000 0.901 325 R CB 0.771 31.096 30.300 0.042 0.000 1.160 325 R HN 0.676 nan 8.270 nan 0.000 0.457 326 I N 3.241 123.667 120.570 -0.240 0.000 2.581 326 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 326 I C 1.241 177.257 176.117 -0.168 0.000 1.129 326 I CA 0.216 61.271 61.300 -0.408 0.000 1.397 326 I CB 1.225 38.993 38.000 -0.386 0.000 1.399 326 I HN 0.656 nan 8.210 nan 0.000 0.537 327 V N 0.633 120.483 119.914 -0.108 0.000 3.556 327 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 327 V C 0.003 176.067 176.094 -0.051 0.000 1.422 327 V CA 0.148 62.410 62.300 -0.062 0.000 1.038 327 V CB 0.298 32.085 31.823 -0.060 0.000 0.850 327 V HN 0.760 nan 8.190 nan 0.000 0.437 328 D N -0.539 119.868 120.400 0.011 0.000 2.807 328 D HA 0.429 5.069 4.640 -0.000 0.000 0.279 328 D C -1.591 174.845 176.300 0.226 0.000 1.247 328 D CA -0.427 53.594 54.000 0.035 0.000 0.749 328 D CB 1.927 42.646 40.800 -0.135 0.000 1.264 328 D HN 0.255 nan 8.370 nan 0.000 0.421 329 K N 0.183 120.709 120.400 0.210 0.000 2.512 329 K HA 0.713 5.033 4.320 -0.000 0.000 0.263 329 K C -1.383 175.390 176.600 0.288 0.000 0.966 329 K CA -1.022 55.439 56.287 0.290 0.000 0.851 329 K CB 2.657 35.239 32.500 0.137 0.000 1.395 329 K HN 0.259 nan 8.250 nan 0.000 0.440 330 L N 1.379 122.800 121.223 0.331 0.000 2.441 330 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 330 L C -1.610 175.362 176.870 0.169 0.000 0.973 330 L CA -0.570 54.416 54.840 0.244 0.000 0.842 330 L CB 1.855 44.121 42.059 0.345 0.000 1.239 330 L HN 0.381 nan 8.230 nan 0.000 0.406 331 V N 4.734 124.711 119.914 0.106 0.000 2.532 331 V HA 0.962 5.082 4.120 -0.000 0.000 0.295 331 V C 0.695 176.814 176.094 0.043 0.000 1.041 331 V CA 0.213 62.555 62.300 0.071 0.000 0.926 331 V CB 0.920 32.768 31.823 0.041 0.000 0.992 331 V HN 1.162 nan 8.190 nan 0.000 0.457 332 G N 3.081 111.895 108.800 0.023 0.000 2.730 332 G HA2 0.293 4.253 3.960 -0.000 0.000 0.686 332 G HA3 0.293 4.253 3.960 -0.000 0.000 0.686 332 G C -0.127 174.791 174.900 0.030 0.000 1.343 332 G CA -0.426 44.657 45.100 -0.027 0.000 0.826 332 G HN 1.643 nan 8.290 nan 0.000 0.582 333 A N 0.486 123.317 122.820 0.019 0.000 2.511 333 A HA 0.786 5.106 4.320 -0.000 0.000 0.242 333 A C 1.098 178.728 177.584 0.078 0.000 1.069 333 A CA 1.756 53.844 52.037 0.085 0.000 0.763 333 A CB 0.172 19.237 19.000 0.109 0.000 1.001 333 A HN 2.569 nan 8.150 nan 0.000 0.498 334 T N 0.438 115.059 114.554 0.111 0.000 2.868 334 T HA 0.753 5.103 4.350 -0.000 0.000 0.306 334 T C -3.246 171.518 174.700 0.106 0.000 1.224 334 T CA -1.741 60.413 62.100 0.090 0.000 1.012 334 T CB 1.871 70.790 68.868 0.086 0.000 1.221 334 T HN 0.412 nan 8.240 nan 0.000 0.499 335 P HA 0.080 nan 4.420 nan 0.000 0.270 335 P C 1.230 178.570 177.300 0.067 0.000 1.223 335 P CA -0.488 62.624 63.100 0.021 0.000 0.785 335 P CB 0.431 32.072 31.700 -0.098 0.000 0.923 336 W N 1.253 122.579 121.300 0.045 0.000 2.595 336 W HA -0.085 4.575 4.660 -0.000 0.000 0.257 336 W C 1.052 177.600 176.519 0.048 0.000 1.267 336 W CA 0.926 58.299 57.345 0.047 0.000 1.300 336 W CB -1.979 27.496 29.460 0.025 0.000 1.120 336 W HN 0.304 nan 8.180 nan 0.000 0.618 337 S N 1.440 116.955 115.700 -0.308 0.000 2.383 337 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 337 S C 1.866 176.442 174.600 -0.040 0.000 1.026 337 S CA 1.022 59.051 58.200 -0.286 0.000 0.981 337 S CB -0.942 61.978 63.200 -0.466 0.000 0.818 337 S HN 0.128 nan 8.310 nan 0.000 0.472 338 L N 2.088 123.303 121.223 -0.013 0.000 2.046 338 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 338 L C 2.481 179.418 176.870 0.112 0.000 1.077 338 L CA 1.626 56.488 54.840 0.036 0.000 0.747 338 L CB -0.687 41.395 42.059 0.038 0.000 0.896 338 L HN 0.292 nan 8.230 nan 0.000 0.432 339 K N -1.295 119.216 120.400 0.184 0.000 2.063 339 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 339 K C 1.935 178.695 176.600 0.267 0.000 1.048 339 K CA 1.536 57.981 56.287 0.265 0.000 0.928 339 K CB -0.481 32.188 32.500 0.282 0.000 0.713 339 K HN 0.191 nan 8.250 nan 0.000 0.442 340 V N 1.845 121.911 119.914 0.254 0.000 2.427 340 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 340 V C 1.966 178.156 176.094 0.160 0.000 1.051 340 V CA 1.693 64.135 62.300 0.238 0.000 1.048 340 V CB -0.448 31.555 31.823 0.299 0.000 0.666 340 V HN 0.316 nan 8.190 nan 0.000 0.456 341 E N -0.008 120.253 120.200 0.102 0.000 2.150 341 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 341 E C 2.198 178.798 176.600 0.001 0.000 0.985 341 E CA 1.163 57.587 56.400 0.040 0.000 0.814 341 E CB -0.076 29.627 29.700 0.005 0.000 0.752 341 E HN 0.503 nan 8.360 nan 0.000 0.466 342 K N 0.763 121.160 120.400 -0.005 0.000 2.103 342 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 342 K C 1.971 178.457 176.600 -0.189 0.000 1.052 342 K CA 1.076 57.258 56.287 -0.176 0.000 0.945 342 K CB -0.037 32.315 32.500 -0.248 0.000 0.722 342 K HN 0.079 nan 8.250 nan 0.000 0.443 343 A N 0.955 123.849 122.820 0.123 0.000 1.898 343 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 343 A C 2.068 179.794 177.584 0.238 0.000 1.181 343 A CA 1.452 53.700 52.037 0.352 0.000 0.620 343 A CB -0.413 18.851 19.000 0.440 0.000 0.819 343 A HN 0.292 nan 8.150 nan 0.000 0.442 344 R N -0.735 119.844 120.500 0.130 0.000 2.075 344 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 344 R C 2.529 178.832 176.300 0.005 0.000 1.126 344 R CA 1.673 57.824 56.100 0.085 0.000 0.963 344 R CB -0.528 29.811 30.300 0.065 0.000 0.858 344 R HN 0.655 nan 8.270 nan 0.000 0.435 345 E N 0.864 121.027 120.200 -0.061 0.000 2.160 345 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 345 E C 1.776 178.273 176.600 -0.173 0.000 0.991 345 E CA 1.543 57.875 56.400 -0.113 0.000 0.810 345 E CB -0.503 29.108 29.700 -0.147 0.000 0.742 345 E HN 0.421 nan 8.360 nan 0.000 0.466 346 I N -1.843 118.557 120.570 -0.282 0.000 3.265 346 I HA 0.163 4.333 4.170 -0.000 0.000 0.282 346 I C 0.324 176.131 176.117 -0.517 0.000 1.207 346 I CA 0.127 61.137 61.300 -0.483 0.000 1.449 346 I CB 0.462 37.986 38.000 -0.793 0.000 1.121 346 I HN 0.275 nan 8.210 nan 0.000 0.442 347 Y N 0.000 120.315 120.300 0.024 0.000 2.660 347 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 347 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 347 Y CB 0.000 38.500 38.460 0.067 0.000 1.050 347 Y HN 0.000 nan 8.280 nan 0.000 0.758