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 3osj_1_A DATA FIRST_RESID 265 DATA SEQUENCE QKYAXKPGLS ALEKNAVIKA AYRQIFERDI TKAYSQSISY LESQVRNGDI DATA SEQUENCE SXKEFVRRLA KSPLYRKQFF EPFINSRALE LAFRHILGRG PSSREEVQKY DATA SEQUENCE FSIVSSGGLP ALVDALVDSQ EYADYFGEET VPYLR 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 265 Q HA 0.000 nan 4.340 nan 0.000 0.214 265 Q C 0.000 175.788 176.000 -0.354 0.000 1.003 265 Q CA 0.000 55.642 55.803 -0.267 0.000 1.022 265 Q CB 0.000 28.646 28.738 -0.154 0.000 1.108 266 K N 2.042 122.192 120.400 -0.418 0.000 2.244 266 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 266 K C -1.179 175.219 176.600 -0.335 0.000 0.951 266 K CA -0.252 55.864 56.287 -0.285 0.000 0.826 266 K CB 1.392 33.776 32.500 -0.193 0.000 1.108 266 K HN 0.282 nan 8.250 nan 0.000 0.433 267 Y N 0.914 121.219 120.300 0.008 0.000 2.393 267 Y HA 0.721 5.271 4.550 -0.000 0.000 0.341 267 Y C 0.183 176.098 175.900 0.026 0.000 0.988 267 Y CA -0.914 57.192 58.100 0.010 0.000 1.078 267 Y CB 2.135 40.597 38.460 0.004 0.000 1.203 267 Y HN 0.617 nan 8.280 nan 0.000 0.453 271 P HA -0.117 nan 4.420 nan 0.000 0.219 271 P C 0.865 178.156 177.300 -0.015 0.000 1.146 271 P CA 1.125 64.214 63.100 -0.019 0.000 0.808 271 P CB 0.242 31.933 31.700 -0.015 0.000 0.779 272 G N -1.522 107.273 108.800 -0.009 0.000 3.233 272 G HA2 0.172 4.132 3.960 -0.000 0.000 0.234 272 G HA3 0.172 4.132 3.960 -0.000 0.000 0.234 272 G C 0.309 175.206 174.900 -0.005 0.000 1.137 272 G CA -0.263 44.833 45.100 -0.007 0.000 0.763 272 G HN 0.165 nan 8.290 nan 0.000 0.549 273 L N 2.275 123.495 121.223 -0.005 0.000 2.506 273 L HA 0.139 4.479 4.340 -0.000 0.000 0.281 273 L C 1.420 178.290 176.870 -0.000 0.000 1.228 273 L CA -0.368 54.471 54.840 -0.000 0.000 0.850 273 L CB 0.505 42.566 42.059 0.003 0.000 1.110 273 L HN 0.267 nan 8.230 nan 0.000 0.496 274 S N 1.672 117.374 115.700 0.004 0.000 2.572 274 S HA 0.099 4.569 4.470 -0.000 0.000 0.267 274 S C 1.114 175.717 174.600 0.005 0.000 1.361 274 S CA -0.174 58.029 58.200 0.005 0.000 1.009 274 S CB 1.150 64.355 63.200 0.008 0.000 0.888 274 S HN 0.706 nan 8.310 nan 0.000 0.553 275 A N 1.537 124.360 122.820 0.005 0.000 1.972 275 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 275 A C 2.156 179.748 177.584 0.013 0.000 1.169 275 A CA 1.232 53.273 52.037 0.006 0.000 0.635 275 A CB -0.950 18.054 19.000 0.007 0.000 0.810 275 A HN 0.834 nan 8.150 nan 0.000 0.446 276 L N -0.886 120.347 121.223 0.018 0.000 2.017 276 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 276 L C 2.695 179.587 176.870 0.036 0.000 1.073 276 L CA 1.868 56.723 54.840 0.026 0.000 0.745 276 L CB -0.347 41.727 42.059 0.025 0.000 0.894 276 L HN 0.479 nan 8.230 nan 0.000 0.432 277 E N 0.490 120.711 120.200 0.034 0.000 2.047 277 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 277 E C 2.098 178.726 176.600 0.047 0.000 0.987 277 E CA 1.453 57.882 56.400 0.050 0.000 0.799 277 E CB 0.010 29.732 29.700 0.037 0.000 0.752 277 E HN 0.195 nan 8.360 nan 0.000 0.449 278 K N 0.112 120.524 120.400 0.019 0.000 2.074 278 K HA -0.173 4.146 4.320 -0.000 0.000 0.209 278 K C 2.094 178.688 176.600 -0.011 0.000 1.048 278 K CA 1.755 58.039 56.287 -0.006 0.000 0.926 278 K CB -0.353 32.133 32.500 -0.022 0.000 0.713 278 K HN 0.271 nan 8.250 nan 0.000 0.444 279 N N 0.404 119.109 118.700 0.008 0.000 2.120 279 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 279 N C 1.896 177.413 175.510 0.011 0.000 1.024 279 N CA 0.902 53.962 53.050 0.016 0.000 0.852 279 N CB -0.149 38.356 38.487 0.031 0.000 1.003 279 N HN 0.188 nan 8.380 nan 0.000 0.424 280 A N 0.863 123.702 122.820 0.032 0.000 1.933 280 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 280 A C 2.411 179.954 177.584 -0.068 0.000 1.175 280 A CA 1.047 53.107 52.037 0.038 0.000 0.628 280 A CB -0.638 18.453 19.000 0.151 0.000 0.814 280 A HN 0.100 nan 8.150 nan 0.000 0.444 281 V N 0.536 120.449 119.914 -0.003 0.000 2.358 281 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 281 V C 2.415 178.414 176.094 -0.158 0.000 1.047 281 V CA 1.627 63.898 62.300 -0.049 0.000 1.035 281 V CB -0.578 31.268 31.823 0.037 0.000 0.658 281 V HN 0.508 nan 8.190 nan 0.000 0.452 282 I N 0.178 120.667 120.570 -0.135 0.000 2.252 282 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 282 I C 2.408 178.365 176.117 -0.268 0.000 1.102 282 I CA 1.686 62.864 61.300 -0.204 0.000 1.385 282 I CB -1.162 36.757 38.000 -0.136 0.000 1.064 282 I HN 0.371 nan 8.210 nan 0.000 0.414 283 K N 1.175 121.506 120.400 -0.114 0.000 2.057 283 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 283 K C 2.207 178.750 176.600 -0.096 0.000 1.049 283 K CA 1.480 57.767 56.287 -0.000 0.000 0.931 283 K CB 0.031 32.539 32.500 0.014 0.000 0.714 283 K HN 0.234 nan 8.250 nan 0.000 0.440 284 A N 1.063 123.692 122.820 -0.318 0.000 1.902 284 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 284 A C 2.315 179.760 177.584 -0.231 0.000 1.181 284 A CA 1.803 53.589 52.037 -0.420 0.000 0.623 284 A CB -0.779 17.589 19.000 -1.054 0.000 0.818 284 A HN 0.475 nan 8.150 nan 0.000 0.443 285 A N -1.038 121.641 122.820 -0.234 0.000 1.883 285 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 285 A C 2.086 179.573 177.584 -0.162 0.000 1.186 285 A CA 1.750 53.666 52.037 -0.201 0.000 0.624 285 A CB -0.856 18.054 19.000 -0.149 0.000 0.822 285 A HN 0.566 nan 8.150 nan 0.000 0.444 286 Y N -0.524 119.796 120.300 0.033 0.000 2.181 286 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 286 Y C 2.536 178.498 175.900 0.104 0.000 1.146 286 Y CA 1.356 59.542 58.100 0.144 0.000 1.164 286 Y CB -0.673 37.909 38.460 0.202 0.000 0.982 286 Y HN 0.355 nan 8.280 nan 0.000 0.515 287 R N 0.264 120.878 120.500 0.190 0.000 2.092 287 R HA -0.214 4.126 4.340 -0.000 0.000 0.231 287 R C 2.262 178.602 176.300 0.066 0.000 1.119 287 R CA 1.570 57.743 56.100 0.123 0.000 0.970 287 R CB -0.158 30.183 30.300 0.067 0.000 0.864 287 R HN 0.284 nan 8.270 nan 0.000 0.440 288 Q N 0.184 119.983 119.800 -0.002 0.000 2.119 288 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 288 Q C 1.591 177.558 176.000 -0.055 0.000 0.972 288 Q CA 1.492 57.280 55.803 -0.025 0.000 0.847 288 Q CB 0.119 28.809 28.738 -0.080 0.000 0.903 288 Q HN 0.350 nan 8.270 nan 0.000 0.433 289 I N -0.923 119.528 120.570 -0.198 0.000 2.628 289 I HA -0.023 4.147 4.170 -0.000 0.000 0.255 289 I C 1.015 176.783 176.117 -0.581 0.000 1.119 289 I CA 0.893 61.916 61.300 -0.462 0.000 1.448 289 I CB -0.646 36.900 38.000 -0.757 0.000 1.133 289 I HN 0.160 nan 8.210 nan 0.000 0.438 290 F N 0.731 120.674 119.950 -0.012 0.000 2.721 290 F HA 0.205 4.732 4.527 -0.000 0.000 0.301 290 F C 1.045 176.928 175.800 0.139 0.000 1.096 290 F CA -0.268 57.788 58.000 0.093 0.000 1.308 290 F CB -0.299 38.734 39.000 0.055 0.000 1.086 290 F HN 0.092 nan 8.300 nan 0.000 0.587 291 E N 0.590 120.910 120.200 0.200 0.000 2.971 291 E HA -0.269 4.081 4.350 -0.000 0.000 0.278 291 E C 0.222 176.939 176.600 0.194 0.000 1.009 291 E CA 0.683 57.203 56.400 0.200 0.000 0.862 291 E CB -1.114 28.745 29.700 0.264 0.000 1.436 291 E HN 0.653 nan 8.360 nan 0.000 0.434 292 R N -1.424 119.192 120.500 0.193 0.000 2.756 292 R HA 0.350 4.690 4.340 -0.000 0.000 0.273 292 R C -1.548 174.825 176.300 0.121 0.000 1.030 292 R CA -0.974 55.203 56.100 0.129 0.000 0.887 292 R CB 0.600 30.954 30.300 0.089 0.000 1.274 292 R HN -0.223 nan 8.270 nan 0.000 0.461 293 D N 1.837 122.281 120.400 0.073 0.000 2.845 293 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 293 D C 0.235 176.527 176.300 -0.013 0.000 1.158 293 D CA -0.024 54.017 54.000 0.069 0.000 0.990 293 D CB -0.029 40.808 40.800 0.061 0.000 1.094 293 D HN 0.257 nan 8.370 nan 0.000 0.486 294 I N 0.721 121.230 120.570 -0.101 0.000 2.948 294 I HA -0.012 4.158 4.170 -0.000 0.000 0.290 294 I C 1.267 177.112 176.117 -0.454 0.000 1.226 294 I CA 0.734 61.811 61.300 -0.373 0.000 1.413 294 I CB 0.158 37.749 38.000 -0.681 0.000 1.352 294 I HN -0.023 nan 8.210 nan 0.000 0.597 295 T N 4.368 118.701 114.554 -0.369 0.000 2.883 295 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 295 T C 1.015 175.623 174.700 -0.153 0.000 1.117 295 T CA -0.805 61.173 62.100 -0.203 0.000 1.006 295 T CB 1.897 70.746 68.868 -0.032 0.000 1.191 295 T HN 0.676 nan 8.240 nan 0.000 0.508 296 K N 0.710 121.118 120.400 0.013 0.000 2.286 296 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 296 K C 1.866 178.498 176.600 0.052 0.000 1.045 296 K CA 1.689 58.024 56.287 0.081 0.000 0.935 296 K CB -0.316 32.257 32.500 0.122 0.000 0.737 296 K HN 0.434 nan 8.250 nan 0.000 0.460 297 A N 0.759 123.596 122.820 0.028 0.000 2.121 297 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 297 A C 1.877 179.464 177.584 0.004 0.000 1.154 297 A CA 0.820 52.866 52.037 0.015 0.000 0.679 297 A CB -0.719 18.285 19.000 0.006 0.000 0.795 297 A HN 0.564 nan 8.150 nan 0.000 0.458 298 Y N 1.333 121.566 120.300 -0.111 0.000 2.293 298 Y HA -0.019 4.530 4.550 -0.000 0.000 0.291 298 Y C 1.060 176.904 175.900 -0.093 0.000 1.137 298 Y CA 1.273 59.293 58.100 -0.133 0.000 1.202 298 Y CB 0.110 38.433 38.460 -0.228 0.000 0.990 298 Y HN 0.458 nan 8.280 nan 0.000 0.537 299 S N -2.181 113.539 115.700 0.034 0.000 2.587 299 S HA 0.113 4.583 4.470 -0.000 0.000 0.269 299 S C 0.257 174.891 174.600 0.057 0.000 1.154 299 S CA -0.412 57.789 58.200 0.002 0.000 0.824 299 S CB 1.264 64.510 63.200 0.077 0.000 1.118 299 S HN 0.338 nan 8.310 nan 0.000 0.462 300 Q N 1.035 120.862 119.800 0.044 0.000 2.096 300 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 300 Q C 1.964 178.048 176.000 0.141 0.000 0.982 300 Q CA 2.299 58.147 55.803 0.074 0.000 0.850 300 Q CB -0.505 28.258 28.738 0.041 0.000 0.901 300 Q HN 0.785 nan 8.270 nan 0.000 0.422 301 S N -0.010 115.775 115.700 0.141 0.000 2.353 301 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 301 S C 1.917 176.671 174.600 0.256 0.000 1.035 301 S CA 1.405 59.728 58.200 0.204 0.000 1.025 301 S CB -0.342 62.954 63.200 0.160 0.000 0.902 301 S HN 0.496 nan 8.310 nan 0.000 0.440 302 I N 0.877 121.575 120.570 0.214 0.000 2.286 302 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 302 I C 2.766 179.045 176.117 0.269 0.000 1.115 302 I CA 1.295 62.743 61.300 0.246 0.000 1.392 302 I CB -0.479 37.617 38.000 0.160 0.000 1.065 302 I HN 0.383 nan 8.210 nan 0.000 0.418 303 S N 0.348 116.172 115.700 0.206 0.000 2.356 303 S HA -0.280 4.190 4.470 -0.000 0.000 0.223 303 S C 2.226 176.936 174.600 0.183 0.000 1.032 303 S CA 1.469 59.777 58.200 0.180 0.000 1.005 303 S CB -0.500 62.782 63.200 0.135 0.000 0.867 303 S HN 0.505 nan 8.310 nan 0.000 0.449 304 Y N 2.131 122.495 120.300 0.108 0.000 2.114 304 Y HA -0.119 4.431 4.550 -0.000 0.000 0.282 304 Y C 1.923 177.893 175.900 0.117 0.000 1.165 304 Y CA 1.838 59.992 58.100 0.091 0.000 1.148 304 Y CB -0.680 37.826 38.460 0.076 0.000 0.972 304 Y HN 0.285 nan 8.280 nan 0.000 0.504 305 L N 0.163 121.365 121.223 -0.034 0.000 2.017 305 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 305 L C 2.621 179.487 176.870 -0.006 0.000 1.073 305 L CA 2.070 56.910 54.840 0.000 0.000 0.745 305 L CB -0.726 41.550 42.059 0.362 0.000 0.894 305 L HN 0.327 nan 8.230 nan 0.000 0.432 306 E N 0.300 120.576 120.200 0.127 0.000 2.077 306 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 306 E C 2.254 178.725 176.600 -0.215 0.000 0.989 306 E CA 1.650 58.004 56.400 -0.077 0.000 0.800 306 E CB 0.036 29.837 29.700 0.169 0.000 0.746 306 E HN 0.497 nan 8.360 nan 0.000 0.452 307 S N -0.052 115.563 115.700 -0.140 0.000 2.399 307 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 307 S C 1.978 176.452 174.600 -0.211 0.000 1.022 307 S CA 0.878 58.996 58.200 -0.136 0.000 0.983 307 S CB -0.172 62.996 63.200 -0.054 0.000 0.803 307 S HN 0.243 nan 8.310 nan 0.000 0.480 308 Q N 0.612 120.211 119.800 -0.335 0.000 2.016 308 Q HA 0.040 4.380 4.340 -0.000 0.000 0.200 308 Q C 2.508 178.352 176.000 -0.260 0.000 0.978 308 Q CA 1.483 57.100 55.803 -0.309 0.000 0.833 308 Q CB -1.020 27.473 28.738 -0.409 0.000 0.895 308 Q HN 0.529 nan 8.270 nan 0.000 0.427 309 V N 1.222 120.902 119.914 -0.392 0.000 2.515 309 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 309 V C 2.547 178.447 176.094 -0.324 0.000 1.058 309 V CA 1.802 63.840 62.300 -0.437 0.000 1.064 309 V CB -0.336 30.928 31.823 -0.931 0.000 0.675 309 V HN 0.297 nan 8.190 nan 0.000 0.461 310 R N 0.205 120.522 120.500 -0.305 0.000 2.092 310 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 310 R C 2.124 178.349 176.300 -0.125 0.000 1.119 310 R CA 2.065 58.050 56.100 -0.192 0.000 0.970 310 R CB -0.473 29.736 30.300 -0.152 0.000 0.864 310 R HN 0.667 nan 8.270 nan 0.000 0.440 311 N N -0.749 117.880 118.700 -0.118 0.000 2.412 311 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 311 N C 0.294 175.764 175.510 -0.065 0.000 1.101 311 N CA 0.758 53.763 53.050 -0.075 0.000 0.881 311 N CB 0.428 38.880 38.487 -0.060 0.000 0.969 311 N HN 0.456 nan 8.380 nan 0.000 0.459 312 G N 1.160 109.909 108.800 -0.085 0.000 2.143 312 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.249 312 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.249 312 G C 0.401 175.274 174.900 -0.046 0.000 0.981 312 G CA 0.392 45.456 45.100 -0.061 0.000 0.665 312 G HN 0.444 nan 8.290 nan 0.000 0.528 313 D N -0.104 120.262 120.400 -0.056 0.000 2.224 313 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 313 D C 1.669 177.951 176.300 -0.029 0.000 0.965 313 D CA 1.425 55.404 54.000 -0.034 0.000 0.852 313 D CB 0.355 41.135 40.800 -0.032 0.000 0.947 313 D HN 0.837 nan 8.370 nan 0.000 0.494 314 I N -2.001 118.538 120.570 -0.052 0.000 2.828 314 I HA 0.382 4.552 4.170 -0.000 0.000 0.302 314 I C 0.236 176.337 176.117 -0.027 0.000 1.101 314 I CA -1.031 60.255 61.300 -0.024 0.000 1.031 314 I CB 2.331 40.326 38.000 -0.009 0.000 1.231 314 I HN -0.273 nan 8.210 nan 0.000 0.427 318 E N 0.721 120.945 120.200 0.040 0.000 2.110 318 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 318 E C 1.469 178.118 176.600 0.082 0.000 0.988 318 E CA 1.593 58.011 56.400 0.030 0.000 0.804 318 E CB -0.204 29.518 29.700 0.037 0.000 0.745 318 E HN 0.347 nan 8.360 nan 0.000 0.458 319 F N 0.005 119.923 119.950 -0.054 0.000 2.102 319 F HA -0.135 4.392 4.527 0.000 0.000 0.298 319 F C 2.067 177.824 175.800 -0.072 0.000 1.105 319 F CA 1.128 59.095 58.000 -0.056 0.000 1.239 319 F CB -0.671 38.288 39.000 -0.067 0.000 0.991 319 F HN -0.064 nan 8.300 nan 0.000 0.474 320 V N 1.106 120.956 119.914 -0.106 0.000 2.343 320 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 320 V C 2.678 178.606 176.094 -0.277 0.000 1.051 320 V CA 2.247 64.396 62.300 -0.253 0.000 1.036 320 V CB -0.746 31.000 31.823 -0.127 0.000 0.654 320 V HN 0.318 nan 8.190 nan 0.000 0.451 321 R N 0.047 120.427 120.500 -0.200 0.000 2.080 321 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 321 R C 2.548 178.746 176.300 -0.170 0.000 1.137 321 R CA 1.970 57.951 56.100 -0.197 0.000 0.943 321 R CB -0.236 29.975 30.300 -0.147 0.000 0.846 321 R HN 0.426 nan 8.270 nan 0.000 0.431 322 R N 0.236 120.672 120.500 -0.106 0.000 2.092 322 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 322 R C 2.480 178.736 176.300 -0.074 0.000 1.119 322 R CA 1.354 57.424 56.100 -0.050 0.000 0.970 322 R CB -0.360 29.962 30.300 0.037 0.000 0.864 322 R HN 0.297 nan 8.270 nan 0.000 0.440 323 L N 0.245 121.359 121.223 -0.181 0.000 2.042 323 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 323 L C 2.567 179.326 176.870 -0.185 0.000 1.076 323 L CA 1.325 56.072 54.840 -0.156 0.000 0.749 323 L CB -0.551 41.246 42.059 -0.436 0.000 0.893 323 L HN 0.251 nan 8.230 nan 0.000 0.432 324 A N -0.548 122.035 122.820 -0.394 0.000 2.119 324 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 324 A C 2.166 179.490 177.584 -0.433 0.000 1.153 324 A CA 1.103 52.721 52.037 -0.699 0.000 0.692 324 A CB -0.204 18.349 19.000 -0.745 0.000 0.799 324 A HN 0.321 nan 8.150 nan 0.000 0.458 325 K N 0.674 120.962 120.400 -0.188 0.000 2.379 325 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 325 K C 0.747 177.366 176.600 0.031 0.000 1.031 325 K CA 0.460 56.694 56.287 -0.088 0.000 1.037 325 K CB 0.169 32.619 32.500 -0.084 0.000 0.824 325 K HN 0.582 nan 8.250 nan 0.000 0.516 326 S N 0.950 116.717 115.700 0.112 0.000 2.584 326 S HA 0.098 4.568 4.470 -0.000 0.000 0.270 326 S C -1.984 172.728 174.600 0.187 0.000 1.346 326 S CA -1.141 57.158 58.200 0.166 0.000 1.018 326 S CB 0.932 64.269 63.200 0.229 0.000 0.899 326 S HN -0.187 nan 8.310 nan 0.000 0.542 327 P HA -0.086 nan 4.420 nan 0.000 0.216 327 P C 1.662 179.035 177.300 0.121 0.000 1.150 327 P CA 0.401 63.573 63.100 0.119 0.000 0.837 327 P CB -0.047 31.711 31.700 0.096 0.000 0.786 328 L N -1.183 120.101 121.223 0.102 0.000 1.989 328 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 328 L C 2.318 179.268 176.870 0.133 0.000 1.071 328 L CA 1.888 56.716 54.840 -0.020 0.000 0.749 328 L CB -1.757 40.048 42.059 -0.423 0.000 0.890 328 L HN -0.040 nan 8.230 nan 0.000 0.431 329 Y N 0.201 120.678 120.300 0.294 0.000 2.224 329 Y HA -0.266 4.284 4.550 -0.000 0.000 0.289 329 Y C 2.916 178.975 175.900 0.265 0.000 1.146 329 Y CA 2.177 60.508 58.100 0.385 0.000 1.182 329 Y CB -0.153 38.479 38.460 0.287 0.000 0.983 329 Y HN 0.241 nan 8.280 nan 0.000 0.524 330 R N 1.108 121.812 120.500 0.340 0.000 2.096 330 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 330 R C 2.296 178.703 176.300 0.178 0.000 1.127 330 R CA 1.984 58.255 56.100 0.284 0.000 0.968 330 R CB -0.273 30.140 30.300 0.189 0.000 0.861 330 R HN 0.498 nan 8.270 nan 0.000 0.440 331 K N -0.487 119.952 120.400 0.065 0.000 2.243 331 K HA -0.076 4.244 4.320 -0.000 0.000 0.201 331 K C 1.787 178.311 176.600 -0.127 0.000 1.051 331 K CA 1.031 57.312 56.287 -0.011 0.000 0.970 331 K CB 0.083 32.572 32.500 -0.018 0.000 0.755 331 K HN 0.238 nan 8.250 nan 0.000 0.465 332 Q N -0.698 118.941 119.800 -0.268 0.000 2.204 332 Q HA 0.059 4.399 4.340 -0.000 0.000 0.198 332 Q C 0.501 176.153 176.000 -0.580 0.000 0.946 332 Q CA 0.972 56.410 55.803 -0.609 0.000 0.859 332 Q CB 0.318 28.410 28.738 -1.077 0.000 0.946 332 Q HN 0.351 nan 8.270 nan 0.000 0.474 333 F N -2.588 117.342 119.950 -0.032 0.000 2.729 333 F HA 0.220 4.747 4.527 -0.000 0.000 0.315 333 F C 0.701 176.688 175.800 0.311 0.000 1.102 333 F CA -0.388 57.626 58.000 0.023 0.000 1.204 333 F CB 0.558 39.203 39.000 -0.591 0.000 1.052 333 F HN -0.026 nan 8.300 nan 0.000 0.551 334 F N 0.285 120.432 119.950 0.328 0.000 2.102 334 F HA 0.199 4.726 4.527 0.000 0.000 0.254 334 F C 2.237 178.179 175.800 0.237 0.000 0.975 334 F CA 0.331 58.532 58.000 0.335 0.000 1.176 334 F CB -0.082 39.089 39.000 0.285 0.000 1.358 334 F HN -0.193 nan 8.300 nan 0.000 0.728 335 E N 1.628 122.013 120.200 0.308 0.000 2.085 335 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 335 E C -0.987 175.535 176.600 -0.130 0.000 0.994 335 E CA 1.959 58.422 56.400 0.106 0.000 0.801 335 E CB -1.369 28.400 29.700 0.115 0.000 0.743 335 E HN 0.301 nan 8.360 nan 0.000 0.453 336 P HA 0.062 nan 4.420 nan 0.000 0.245 336 P C -0.624 176.251 177.300 -0.707 0.000 1.212 336 P CA 0.437 63.184 63.100 -0.589 0.000 0.774 336 P CB -0.082 31.107 31.700 -0.852 0.000 0.999 337 F N 0.657 120.533 119.950 -0.123 0.000 2.538 337 F HA 0.402 4.929 4.527 -0.000 0.000 0.325 337 F C 1.270 176.959 175.800 -0.185 0.000 1.066 337 F CA -1.886 56.041 58.000 -0.121 0.000 0.946 337 F CB 1.090 40.042 39.000 -0.081 0.000 1.199 337 F HN -0.301 nan 8.300 nan 0.000 0.473 338 I N -0.151 120.473 120.570 0.090 0.000 2.696 338 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 338 I C 1.367 177.461 176.117 -0.037 0.000 1.129 338 I CA -0.603 60.702 61.300 0.009 0.000 1.410 338 I CB 0.516 38.556 38.000 0.067 0.000 1.399 338 I HN 0.713 nan 8.210 nan 0.000 0.579 339 N N 3.482 122.105 118.700 -0.128 0.000 2.106 339 N HA -0.310 4.430 4.740 -0.000 0.000 0.200 339 N C 1.652 177.142 175.510 -0.032 0.000 1.014 339 N CA 2.622 55.541 53.050 -0.217 0.000 0.891 339 N CB -0.460 37.688 38.487 -0.565 0.000 1.069 339 N HN 0.847 nan 8.380 nan 0.000 0.490 340 S N -0.267 115.529 115.700 0.161 0.000 2.372 340 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 340 S C 1.912 176.572 174.600 0.100 0.000 1.044 340 S CA 1.848 60.190 58.200 0.236 0.000 1.050 340 S CB -0.272 63.065 63.200 0.229 0.000 0.901 340 S HN 0.476 nan 8.310 nan 0.000 0.447 341 R N 1.141 121.674 120.500 0.056 0.000 2.093 341 R HA 0.280 4.620 4.340 -0.000 0.000 0.224 341 R C 2.089 178.341 176.300 -0.081 0.000 1.101 341 R CA 1.488 57.571 56.100 -0.027 0.000 0.979 341 R CB -0.986 29.311 30.300 -0.005 0.000 0.877 341 R HN 0.294 nan 8.270 nan 0.000 0.441 342 A N 0.913 123.726 122.820 -0.012 0.000 1.972 342 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 342 A C 1.981 179.678 177.584 0.188 0.000 1.169 342 A CA 1.599 53.675 52.037 0.065 0.000 0.635 342 A CB -0.641 18.310 19.000 -0.081 0.000 0.810 342 A HN 0.428 nan 8.150 nan 0.000 0.446 343 L N -0.510 120.815 121.223 0.171 0.000 2.179 343 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 343 L C 2.016 179.028 176.870 0.236 0.000 1.096 343 L CA 2.269 57.262 54.840 0.254 0.000 0.779 343 L CB -1.079 41.147 42.059 0.278 0.000 0.922 343 L HN 0.558 nan 8.230 nan 0.000 0.443 344 E N 0.727 120.970 120.200 0.072 0.000 2.107 344 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 344 E C 2.160 178.760 176.600 -0.001 0.000 0.982 344 E CA 1.277 57.666 56.400 -0.019 0.000 0.809 344 E CB -0.742 28.894 29.700 -0.106 0.000 0.756 344 E HN 0.586 nan 8.360 nan 0.000 0.459 345 L N 1.195 122.405 121.223 -0.021 0.000 2.012 345 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 345 L C 2.834 179.760 176.870 0.092 0.000 1.073 345 L CA 1.379 56.191 54.840 -0.047 0.000 0.748 345 L CB -0.563 41.501 42.059 0.009 0.000 0.891 345 L HN 0.265 nan 8.230 nan 0.000 0.431 346 A N -0.529 122.441 122.820 0.250 0.000 1.933 346 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 346 A C 2.075 179.690 177.584 0.052 0.000 1.175 346 A CA 1.352 53.522 52.037 0.223 0.000 0.628 346 A CB -0.805 18.309 19.000 0.190 0.000 0.814 346 A HN 0.279 nan 8.150 nan 0.000 0.444 347 F N 0.264 120.158 119.950 -0.093 0.000 2.065 347 F HA -0.228 4.299 4.527 0.000 0.000 0.298 347 F C 2.668 178.376 175.800 -0.153 0.000 1.112 347 F CA 2.223 60.131 58.000 -0.154 0.000 1.212 347 F CB -0.222 38.661 39.000 -0.194 0.000 0.975 347 F HN 0.145 nan 8.300 nan 0.000 0.476 348 R N -1.048 119.439 120.500 -0.022 0.000 2.081 348 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 348 R C 2.043 178.197 176.300 -0.243 0.000 1.131 348 R CA 1.465 57.456 56.100 -0.182 0.000 0.960 348 R CB -0.772 29.339 30.300 -0.315 0.000 0.856 348 R HN 0.424 nan 8.270 nan 0.000 0.436 349 H N 0.064 119.070 119.070 -0.107 0.000 2.403 349 H HA 0.046 4.602 4.556 -0.000 0.000 0.298 349 H C 2.087 177.310 175.328 -0.175 0.000 1.059 349 H CA 1.118 57.069 56.048 -0.162 0.000 1.363 349 H CB 0.189 29.852 29.762 -0.164 0.000 1.410 349 H HN 0.194 nan 8.280 nan 0.000 0.528 350 I N -0.541 120.008 120.570 -0.035 0.000 2.927 350 I HA -0.102 4.068 4.170 -0.000 0.000 0.268 350 I C 1.590 177.747 176.117 0.068 0.000 1.153 350 I CA 0.340 61.620 61.300 -0.033 0.000 1.459 350 I CB 0.397 38.343 38.000 -0.090 0.000 1.149 350 I HN 0.023 nan 8.210 nan 0.000 0.443 351 L N 0.113 121.340 121.223 0.006 0.000 2.638 351 L HA 0.374 4.714 4.340 -0.000 0.000 0.232 351 L C 1.438 178.340 176.870 0.052 0.000 1.099 351 L CA 0.823 55.707 54.840 0.073 0.000 0.883 351 L CB 0.152 42.138 42.059 -0.121 0.000 1.136 351 L HN 0.337 nan 8.230 nan 0.000 0.492 352 G N 0.514 109.299 108.800 -0.025 0.000 2.148 352 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 352 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 352 G C 0.426 175.302 174.900 -0.039 0.000 0.981 352 G CA 0.565 45.637 45.100 -0.045 0.000 0.670 352 G HN 0.546 nan 8.290 nan 0.000 0.528 353 R N -1.333 119.153 120.500 -0.023 0.000 2.752 353 R HA 0.703 5.043 4.340 -0.000 0.000 0.271 353 R C 0.340 176.653 176.300 0.021 0.000 1.026 353 R CA -0.481 55.610 56.100 -0.016 0.000 0.901 353 R CB 0.369 30.646 30.300 -0.038 0.000 1.243 353 R HN 0.805 nan 8.270 nan 0.000 0.463 354 G N 1.010 109.780 108.800 -0.049 0.000 2.507 354 G HA2 0.473 4.433 3.960 -0.000 0.000 0.271 354 G HA3 0.473 4.433 3.960 -0.000 0.000 0.271 354 G C -2.347 172.384 174.900 -0.281 0.000 1.189 354 G CA -1.607 43.411 45.100 -0.136 0.000 0.859 354 G HN 0.401 nan 8.290 nan 0.000 0.542 355 P HA 0.050 nan 4.420 nan 0.000 0.266 355 P C 0.880 177.959 177.300 -0.369 0.000 1.195 355 P CA 0.091 62.649 63.100 -0.904 0.000 0.768 355 P CB 1.128 32.234 31.700 -0.988 0.000 0.838 356 S N 0.692 116.252 115.700 -0.234 0.000 2.486 356 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 356 S C 0.660 175.209 174.600 -0.086 0.000 1.011 356 S CA 0.517 58.649 58.200 -0.113 0.000 0.921 356 S CB -0.317 62.854 63.200 -0.049 0.000 0.785 356 S HN 0.588 nan 8.310 nan 0.000 0.517 357 S N -0.221 115.426 115.700 -0.088 0.000 2.625 357 S HA 0.542 5.012 4.470 -0.000 0.000 0.271 357 S C 0.128 174.697 174.600 -0.051 0.000 1.161 357 S CA -0.935 57.234 58.200 -0.053 0.000 0.820 357 S CB 1.570 64.759 63.200 -0.018 0.000 1.137 357 S HN 0.171 nan 8.310 nan 0.000 0.470 358 R N 0.081 120.559 120.500 -0.037 0.000 2.189 358 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 358 R C 1.073 177.368 176.300 -0.009 0.000 1.074 358 R CA 1.588 57.668 56.100 -0.034 0.000 0.991 358 R CB -0.271 30.006 30.300 -0.037 0.000 0.883 358 R HN 0.767 nan 8.270 nan 0.000 0.457 359 E N 0.127 120.332 120.200 0.007 0.000 2.152 359 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 359 E C 1.562 178.209 176.600 0.078 0.000 0.983 359 E CA 1.153 57.572 56.400 0.033 0.000 0.818 359 E CB 0.023 29.741 29.700 0.030 0.000 0.758 359 E HN 0.422 nan 8.360 nan 0.000 0.467 360 E N 0.333 120.583 120.200 0.084 0.000 2.076 360 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 360 E C 1.888 178.625 176.600 0.227 0.000 0.979 360 E CA 0.802 57.311 56.400 0.181 0.000 0.807 360 E CB 0.187 29.959 29.700 0.121 0.000 0.761 360 E HN 0.050 nan 8.360 nan 0.000 0.454 361 V N 1.408 121.363 119.914 0.069 0.000 2.324 361 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 361 V C 2.574 178.797 176.094 0.216 0.000 1.060 361 V CA 2.251 64.607 62.300 0.093 0.000 1.042 361 V CB -0.695 31.129 31.823 0.001 0.000 0.650 361 V HN 0.336 nan 8.190 nan 0.000 0.450 362 Q N 0.681 120.563 119.800 0.136 0.000 2.079 362 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 362 Q C 2.235 178.352 176.000 0.195 0.000 0.974 362 Q CA 2.095 57.974 55.803 0.125 0.000 0.840 362 Q CB -0.462 28.298 28.738 0.037 0.000 0.898 362 Q HN 0.609 nan 8.270 nan 0.000 0.430 363 K N -1.032 119.474 120.400 0.177 0.000 2.020 363 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 363 K C 1.775 178.415 176.600 0.067 0.000 1.050 363 K CA 1.801 58.146 56.287 0.097 0.000 0.929 363 K CB -0.329 32.219 32.500 0.080 0.000 0.714 363 K HN 0.325 nan 8.250 nan 0.000 0.443 364 Y N -0.640 119.781 120.300 0.202 0.000 2.395 364 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 364 Y C 1.965 177.991 175.900 0.211 0.000 1.123 364 Y CA 0.817 59.048 58.100 0.217 0.000 1.227 364 Y CB -0.212 38.448 38.460 0.333 0.000 1.012 364 Y HN 0.119 nan 8.280 nan 0.000 0.552 365 F N 0.236 120.318 119.950 0.220 0.000 2.075 365 F HA -0.260 4.267 4.527 0.000 0.000 0.297 365 F C 2.425 178.291 175.800 0.110 0.000 1.113 365 F CA 1.874 59.963 58.000 0.148 0.000 1.218 365 F CB -0.464 38.596 39.000 0.101 0.000 0.984 365 F HN -0.163 nan 8.300 nan 0.000 0.472 366 S N 0.821 116.709 115.700 0.313 0.000 2.368 366 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 366 S C 2.130 176.770 174.600 0.066 0.000 1.030 366 S CA 1.553 59.859 58.200 0.177 0.000 0.999 366 S CB -0.560 62.723 63.200 0.139 0.000 0.844 366 S HN 0.388 nan 8.310 nan 0.000 0.459 367 I N 1.167 121.763 120.570 0.043 0.000 2.208 367 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 367 I C 2.166 178.302 176.117 0.032 0.000 1.097 367 I CA 1.016 62.320 61.300 0.008 0.000 1.363 367 I CB -0.508 37.464 38.000 -0.047 0.000 1.051 367 I HN 0.164 nan 8.210 nan 0.000 0.413 368 V N -0.143 119.800 119.914 0.048 0.000 2.295 368 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 368 V C 2.517 178.618 176.094 0.012 0.000 1.049 368 V CA 2.101 64.438 62.300 0.062 0.000 1.024 368 V CB -0.590 31.261 31.823 0.047 0.000 0.648 368 V HN 0.357 nan 8.190 nan 0.000 0.447 369 S N -0.508 115.143 115.700 -0.083 0.000 2.370 369 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 369 S C 2.252 176.860 174.600 0.013 0.000 1.033 369 S CA 1.887 60.059 58.200 -0.046 0.000 1.011 369 S CB -0.307 62.875 63.200 -0.030 0.000 0.852 369 S HN 0.574 nan 8.310 nan 0.000 0.457 370 S N 0.007 115.718 115.700 0.018 0.000 2.335 370 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 370 S C 1.569 176.179 174.600 0.017 0.000 1.032 370 S CA 1.259 59.471 58.200 0.020 0.000 0.985 370 S CB -0.225 62.984 63.200 0.016 0.000 0.896 370 S HN 0.580 nan 8.310 nan 0.000 0.445 371 G N -0.669 108.140 108.800 0.015 0.000 3.839 371 G HA2 0.517 4.477 3.960 -0.000 0.000 0.286 371 G HA3 0.517 4.477 3.960 -0.000 0.000 0.286 371 G C 0.636 175.536 174.900 -0.000 0.000 1.005 371 G CA 0.359 45.461 45.100 0.004 0.000 0.824 371 G HN 0.901 nan 8.290 nan 0.000 0.489 372 G N 0.525 109.349 108.800 0.041 0.000 2.578 372 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.275 372 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.275 372 G C 1.007 175.847 174.900 -0.100 0.000 1.271 372 G CA 0.221 45.359 45.100 0.063 0.000 0.941 372 G HN 0.935 nan 8.290 nan 0.000 0.564 373 L N 2.049 122.947 121.223 -0.541 0.000 2.013 373 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 373 L C 0.522 177.219 176.870 -0.289 0.000 1.073 373 L CA 3.532 57.938 54.840 -0.723 0.000 0.753 373 L CB -1.474 39.916 42.059 -1.114 0.000 0.890 373 L HN 0.453 nan 8.230 nan 0.000 0.432 374 P HA -0.125 nan 4.420 nan 0.000 0.216 374 P C 1.482 178.724 177.300 -0.097 0.000 1.150 374 P CA 2.024 65.043 63.100 -0.134 0.000 0.837 374 P CB -0.205 31.437 31.700 -0.097 0.000 0.786 375 A N -0.833 121.945 122.820 -0.071 0.000 1.968 375 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 375 A C 2.060 179.633 177.584 -0.017 0.000 1.169 375 A CA 1.029 53.041 52.037 -0.041 0.000 0.638 375 A CB -1.530 17.455 19.000 -0.024 0.000 0.812 375 A HN 0.147 nan 8.150 nan 0.000 0.446 376 L N 0.109 121.339 121.223 0.011 0.000 2.017 376 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 376 L C 2.314 179.196 176.870 0.020 0.000 1.073 376 L CA 2.018 56.913 54.840 0.092 0.000 0.745 376 L CB -0.714 41.440 42.059 0.158 0.000 0.894 376 L HN 0.139 nan 8.230 nan 0.000 0.432 377 V N 0.081 119.949 119.914 -0.076 0.000 2.261 377 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 377 V C 2.374 178.383 176.094 -0.143 0.000 1.047 377 V CA 2.001 64.210 62.300 -0.152 0.000 1.015 377 V CB -0.889 30.806 31.823 -0.214 0.000 0.642 377 V HN 0.432 nan 8.190 nan 0.000 0.446 378 D N 0.448 120.780 120.400 -0.114 0.000 2.133 378 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 378 D C 2.198 178.443 176.300 -0.092 0.000 0.997 378 D CA 1.838 55.773 54.000 -0.108 0.000 0.840 378 D CB -0.381 40.371 40.800 -0.081 0.000 0.947 378 D HN 0.451 nan 8.370 nan 0.000 0.452 379 A N 0.322 123.114 122.820 -0.047 0.000 1.902 379 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 379 A C 2.428 180.039 177.584 0.044 0.000 1.181 379 A CA 0.880 52.910 52.037 -0.012 0.000 0.623 379 A CB -0.676 18.304 19.000 -0.034 0.000 0.818 379 A HN 0.203 nan 8.150 nan 0.000 0.443 380 L N -0.779 120.454 121.223 0.017 0.000 2.044 380 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 380 L C 2.517 179.300 176.870 -0.145 0.000 1.075 380 L CA 0.930 55.712 54.840 -0.097 0.000 0.747 380 L CB -0.441 41.470 42.059 -0.247 0.000 0.903 380 L HN 0.229 nan 8.230 nan 0.000 0.435 381 V N -0.420 119.322 119.914 -0.286 0.000 2.490 381 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 381 V C 1.449 177.288 176.094 -0.426 0.000 1.061 381 V CA 1.716 63.647 62.300 -0.616 0.000 1.064 381 V CB -0.432 31.080 31.823 -0.518 0.000 0.670 381 V HN 0.437 nan 8.190 nan 0.000 0.461 382 D N -0.197 120.092 120.400 -0.184 0.000 2.349 382 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 382 D C 1.172 177.465 176.300 -0.010 0.000 1.063 382 D CA 0.383 54.331 54.000 -0.087 0.000 0.847 382 D CB 0.123 40.882 40.800 -0.069 0.000 0.933 382 D HN 0.570 nan 8.370 nan 0.000 0.513 383 S N 0.220 115.933 115.700 0.020 0.000 2.573 383 S HA -0.029 4.441 4.470 -0.000 0.000 0.277 383 S C 1.298 175.950 174.600 0.087 0.000 1.346 383 S CA -0.349 57.890 58.200 0.064 0.000 1.034 383 S CB 2.004 65.257 63.200 0.088 0.000 0.879 383 S HN -0.131 nan 8.310 nan 0.000 0.528 384 Q N 0.853 120.696 119.800 0.070 0.000 2.170 384 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 384 Q C 2.009 178.056 176.000 0.078 0.000 0.976 384 Q CA 2.220 58.063 55.803 0.067 0.000 0.858 384 Q CB -0.421 28.347 28.738 0.050 0.000 0.907 384 Q HN 0.960 nan 8.270 nan 0.000 0.433 385 E N -1.415 118.831 120.200 0.077 0.000 2.051 385 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 385 E C 1.726 178.341 176.600 0.024 0.000 0.991 385 E CA 1.155 57.591 56.400 0.060 0.000 0.799 385 E CB -0.390 29.302 29.700 -0.013 0.000 0.748 385 E HN 0.536 nan 8.360 nan 0.000 0.449 386 Y N 0.831 121.089 120.300 -0.069 0.000 2.128 386 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 386 Y C 2.127 178.013 175.900 -0.022 0.000 1.154 386 Y CA 1.949 60.018 58.100 -0.053 0.000 1.149 386 Y CB -0.641 37.839 38.460 0.032 0.000 0.976 386 Y HN 0.185 nan 8.280 nan 0.000 0.505 387 A N 0.044 123.000 122.820 0.226 0.000 1.908 387 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 387 A C 1.978 179.573 177.584 0.019 0.000 1.181 387 A CA 2.127 54.251 52.037 0.144 0.000 0.627 387 A CB -0.875 18.189 19.000 0.107 0.000 0.818 387 A HN 0.547 nan 8.150 nan 0.000 0.445 388 D N -1.656 118.739 120.400 -0.009 0.000 2.117 388 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 388 D C 1.664 177.824 176.300 -0.234 0.000 0.987 388 D CA 1.461 55.407 54.000 -0.090 0.000 0.829 388 D CB -0.306 40.462 40.800 -0.054 0.000 0.961 388 D HN 0.615 nan 8.370 nan 0.000 0.460 389 Y N -1.208 118.808 120.300 -0.473 0.000 2.301 389 Y HA 0.026 4.576 4.550 -0.000 0.000 0.295 389 Y C 1.751 177.277 175.900 -0.623 0.000 1.119 389 Y CA 0.670 58.334 58.100 -0.726 0.000 1.162 389 Y CB 0.022 37.666 38.460 -1.359 0.000 1.046 389 Y HN -0.089 nan 8.280 nan 0.000 0.538 390 F N -1.899 117.938 119.950 -0.190 0.000 2.711 390 F HA 0.445 4.972 4.527 -0.000 0.000 0.296 390 F C 1.756 177.492 175.800 -0.106 0.000 1.096 390 F CA 0.009 57.853 58.000 -0.258 0.000 1.280 390 F CB -0.696 37.893 39.000 -0.685 0.000 1.060 390 F HN 0.028 nan 8.300 nan 0.000 0.608 391 G N 1.259 110.107 108.800 0.080 0.000 2.582 391 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.288 391 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.288 391 G C 1.084 176.133 174.900 0.247 0.000 1.247 391 G CA 0.668 45.863 45.100 0.157 0.000 0.972 391 G HN 0.227 nan 8.290 nan 0.000 0.557 392 E N 0.932 121.231 120.200 0.164 0.000 2.230 392 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 392 E C 2.333 179.016 176.600 0.140 0.000 0.987 392 E CA 1.511 58.000 56.400 0.148 0.000 0.841 392 E CB 0.140 29.893 29.700 0.089 0.000 0.783 392 E HN 0.781 nan 8.360 nan 0.000 0.481 393 E N -0.125 120.151 120.200 0.126 0.000 2.465 393 E HA 0.097 4.447 4.350 -0.000 0.000 0.209 393 E C -0.005 176.662 176.600 0.113 0.000 0.951 393 E CA 0.100 56.559 56.400 0.098 0.000 0.997 393 E CB 0.832 30.574 29.700 0.069 0.000 1.025 393 E HN -0.116 nan 8.360 nan 0.000 0.500 394 T N 2.067 116.708 114.554 0.144 0.000 2.799 394 T HA 0.253 4.603 4.350 -0.000 0.000 0.286 394 T C 0.103 174.855 174.700 0.087 0.000 0.973 394 T CA -0.502 61.690 62.100 0.154 0.000 1.035 394 T CB 2.021 71.028 68.868 0.231 0.000 0.932 394 T HN -0.177 nan 8.240 nan 0.000 0.469 395 V N 6.722 126.678 119.914 0.071 0.000 2.599 395 V HA 0.111 4.231 4.120 -0.000 0.000 0.300 395 V C -1.862 174.043 176.094 -0.314 0.000 1.034 395 V CA -1.430 60.837 62.300 -0.054 0.000 1.115 395 V CB -0.158 31.668 31.823 0.005 0.000 0.934 395 V HN 0.726 nan 8.190 nan 0.000 0.485 396 P HA 0.117 nan 4.420 nan 0.000 0.266 396 P C -1.120 175.783 177.300 -0.662 0.000 1.193 396 P CA 0.511 62.668 63.100 -1.572 0.000 0.770 396 P CB 0.139 31.243 31.700 -0.993 0.000 0.836 397 Y N -0.413 119.590 120.300 -0.494 0.000 2.588 397 Y HA 0.563 5.113 4.550 -0.000 0.000 0.343 397 Y C -0.891 175.024 175.900 0.024 0.000 1.065 397 Y CA -1.924 56.121 58.100 -0.091 0.000 1.038 397 Y CB 0.727 39.211 38.460 0.039 0.000 1.297 397 Y HN 0.120 nan 8.280 nan 0.000 0.467 398 L N 4.060 125.422 121.223 0.233 0.000 2.477 398 L HA 0.358 4.697 4.340 -0.000 0.000 0.272 398 L C -0.345 176.676 176.870 0.251 0.000 1.157 398 L CA 0.353 55.283 54.840 0.150 0.000 0.889 398 L CB 0.192 42.309 42.059 0.096 0.000 1.158 398 L HN 0.840 nan 8.230 nan 0.000 0.473 399 R N 0.000 120.587 120.500 0.145 0.000 2.786 399 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 399 R CA 0.000 56.193 56.100 0.154 0.000 0.921 399 R CB 0.000 30.336 30.300 0.059 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535