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 3mup_1_D DATA FIRST_RESID 254 DATA SEQUENCE SISNLSMQTH AARMRTFMYW PSSVPVQPEQ LASAGFYYVG RNDDVKCFCC DATA SEQUENCE DGGLRCWESG DDPWVEHAKW FPRCEFLIRM KGQEFVDEIQ GRYPHLLEQL DATA SEQUENCE LS 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 254 S HA 0.000 nan 4.470 nan 0.000 0.327 254 S C 0.000 174.615 174.600 0.025 0.000 1.055 254 S CA 0.000 58.219 58.200 0.032 0.000 1.107 254 S CB 0.000 63.214 63.200 0.024 0.000 0.593 255 I N 3.868 124.454 120.570 0.027 0.000 2.586 255 I HA 0.320 4.490 4.170 -0.001 0.000 0.288 255 I C 0.845 176.980 176.117 0.029 0.000 1.147 255 I CA -0.436 60.882 61.300 0.030 0.000 1.047 255 I CB 2.325 40.396 38.000 0.118 0.000 1.244 255 I HN 0.604 nan 8.210 nan 0.000 0.429 256 S N 2.964 118.668 115.700 0.007 0.000 2.414 256 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 256 S C 0.786 175.418 174.600 0.053 0.000 1.022 256 S CA 0.963 59.178 58.200 0.025 0.000 0.958 256 S CB -0.136 63.072 63.200 0.012 0.000 0.797 256 S HN 0.636 nan 8.310 nan 0.000 0.493 257 N N 0.623 119.374 118.700 0.085 0.000 2.617 257 N HA 0.306 5.046 4.740 -0.001 0.000 0.263 257 N C 0.168 175.705 175.510 0.044 0.000 1.074 257 N CA -0.118 52.959 53.050 0.045 0.000 0.841 257 N CB 0.814 39.303 38.487 0.003 0.000 1.221 257 N HN 0.078 nan 8.380 nan 0.000 0.529 258 L N 1.266 122.497 121.223 0.014 0.000 2.191 258 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 258 L C 2.097 178.929 176.870 -0.064 0.000 1.103 258 L CA 1.201 56.041 54.840 0.001 0.000 0.769 258 L CB -0.115 41.944 42.059 0.001 0.000 0.908 258 L HN 0.530 nan 8.230 nan 0.000 0.438 259 S N -1.392 114.247 115.700 -0.103 0.000 2.489 259 S HA -0.019 4.451 4.470 -0.001 0.000 0.228 259 S C 1.541 176.007 174.600 -0.223 0.000 0.995 259 S CA 0.472 58.585 58.200 -0.145 0.000 0.934 259 S CB 0.009 63.127 63.200 -0.136 0.000 0.771 259 S HN 0.283 nan 8.310 nan 0.000 0.522 260 M N 1.939 121.367 119.600 -0.287 0.000 2.475 260 M HA 0.186 4.665 4.480 -0.001 0.000 0.283 260 M C 1.724 177.695 176.300 -0.549 0.000 1.165 260 M CA 0.085 55.149 55.300 -0.394 0.000 0.976 260 M CB -0.209 32.001 32.600 -0.649 0.000 1.428 260 M HN 0.682 nan 8.290 nan 0.000 0.495 261 Q N 0.807 120.296 119.800 -0.519 0.000 2.364 261 Q HA -0.022 4.318 4.340 -0.001 0.000 0.207 261 Q C 0.296 175.858 176.000 -0.730 0.000 0.970 261 Q CA 0.978 56.278 55.803 -0.839 0.000 0.888 261 Q CB -0.372 28.177 28.738 -0.314 0.000 0.951 261 Q HN 0.394 nan 8.270 nan 0.000 0.469 262 T N -3.036 111.260 114.554 -0.430 0.000 2.824 262 T HA 0.146 4.496 4.350 -0.001 0.000 0.280 262 T C 0.564 175.161 174.700 -0.172 0.000 0.995 262 T CA -0.794 61.166 62.100 -0.234 0.000 1.009 262 T CB 1.521 70.312 68.868 -0.130 0.000 0.955 262 T HN 0.199 nan 8.240 nan 0.000 0.452 263 H N 2.619 121.595 119.070 -0.157 0.000 2.353 263 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 263 H C 2.169 177.461 175.328 -0.060 0.000 1.103 263 H CA 2.385 58.381 56.048 -0.087 0.000 1.293 263 H CB -0.369 29.370 29.762 -0.037 0.000 1.372 263 H HN 0.863 nan 8.280 nan 0.000 0.501 264 A N 0.971 123.834 122.820 0.071 0.000 1.908 264 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 264 A C 2.749 180.316 177.584 -0.029 0.000 1.181 264 A CA 2.141 54.197 52.037 0.032 0.000 0.627 264 A CB -1.087 17.926 19.000 0.021 0.000 0.818 264 A HN 0.577 nan 8.150 nan 0.000 0.445 265 A N -0.437 122.341 122.820 -0.071 0.000 1.930 265 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 265 A C 2.247 179.780 177.584 -0.085 0.000 1.175 265 A CA 1.365 53.347 52.037 -0.092 0.000 0.627 265 A CB -0.415 18.500 19.000 -0.142 0.000 0.815 265 A HN 0.560 nan 8.150 nan 0.000 0.443 266 R N -1.257 119.183 120.500 -0.100 0.000 2.075 266 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 266 R C 2.025 178.389 176.300 0.106 0.000 1.126 266 R CA 1.345 57.443 56.100 -0.005 0.000 0.963 266 R CB -0.349 29.939 30.300 -0.020 0.000 0.858 266 R HN 0.372 nan 8.270 nan 0.000 0.435 267 M N 0.442 120.031 119.600 -0.018 0.000 2.213 267 M HA -0.127 4.353 4.480 -0.001 0.000 0.263 267 M C 1.971 178.344 176.300 0.121 0.000 1.062 267 M CA 1.497 56.819 55.300 0.036 0.000 1.105 267 M CB -0.661 31.898 32.600 -0.067 0.000 1.385 267 M HN 0.100 nan 8.290 nan 0.000 0.417 268 R N -0.438 120.101 120.500 0.065 0.000 2.148 268 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 268 R C 2.117 178.468 176.300 0.085 0.000 1.103 268 R CA 1.832 57.965 56.100 0.056 0.000 0.983 268 R CB -0.399 29.913 30.300 0.019 0.000 0.874 268 R HN 0.551 nan 8.270 nan 0.000 0.451 269 T N -2.229 112.370 114.554 0.075 0.000 2.995 269 T HA -0.055 4.295 4.350 -0.001 0.000 0.269 269 T C 1.286 176.038 174.700 0.088 0.000 1.091 269 T CA 0.711 62.838 62.100 0.046 0.000 1.128 269 T CB -0.186 68.662 68.868 -0.034 0.000 0.891 269 T HN 0.056 nan 8.240 nan 0.000 0.492 270 F N 0.733 120.752 119.950 0.115 0.000 2.769 270 F HA 0.449 4.975 4.527 -0.000 0.000 0.304 270 F C 2.005 177.858 175.800 0.088 0.000 1.158 270 F CA -0.382 57.644 58.000 0.044 0.000 1.398 270 F CB -0.564 38.279 39.000 -0.262 0.000 1.094 270 F HN 0.118 nan 8.300 nan 0.000 0.553 271 M N -0.504 119.209 119.600 0.188 0.000 2.080 271 M HA -0.247 4.232 4.480 -0.001 0.000 0.260 271 M C 0.586 176.802 176.300 -0.141 0.000 1.068 271 M CA 2.129 57.400 55.300 -0.048 0.000 1.109 271 M CB -0.237 32.251 32.600 -0.186 0.000 1.342 271 M HN 0.168 nan 8.290 nan 0.000 0.405 272 Y N -0.727 119.723 120.300 0.250 0.000 2.801 272 Y HA 0.150 4.700 4.550 -0.000 0.000 0.318 272 Y C -0.307 175.763 175.900 0.283 0.000 1.073 272 Y CA -0.914 57.328 58.100 0.237 0.000 1.360 272 Y CB -0.642 37.940 38.460 0.204 0.000 1.220 272 Y HN 0.316 nan 8.280 nan 0.000 0.536 273 W N 4.656 125.984 121.300 0.046 0.000 2.238 273 W HA 0.276 4.935 4.660 -0.001 0.000 0.321 273 W C -2.588 173.877 176.519 -0.091 0.000 1.293 273 W CA -2.205 54.995 57.345 -0.240 0.000 1.204 273 W CB 1.193 30.579 29.460 -0.124 0.000 1.167 273 W HN 0.118 nan 8.180 nan 0.000 0.553 274 P HA 0.011 nan 4.420 nan 0.000 0.271 274 P C 0.664 177.743 177.300 -0.369 0.000 1.216 274 P CA 0.214 63.064 63.100 -0.416 0.000 0.771 274 P CB 0.966 32.398 31.700 -0.446 0.000 0.864 275 S N 0.810 116.425 115.700 -0.142 0.000 2.423 275 S HA -0.158 4.311 4.470 -0.001 0.000 0.231 275 S C 1.764 176.320 174.600 -0.074 0.000 1.014 275 S CA 1.133 59.297 58.200 -0.060 0.000 0.965 275 S CB -1.121 62.067 63.200 -0.021 0.000 0.785 275 S HN 0.587 nan 8.310 nan 0.000 0.495 276 S N 1.551 117.184 115.700 -0.112 0.000 2.423 276 S HA 0.019 4.489 4.470 -0.001 0.000 0.231 276 S C 0.780 175.327 174.600 -0.089 0.000 1.014 276 S CA 0.233 58.381 58.200 -0.086 0.000 0.965 276 S CB -1.016 62.133 63.200 -0.086 0.000 0.785 276 S HN 0.317 nan 8.310 nan 0.000 0.495 277 V N 4.357 124.167 119.914 -0.174 0.000 2.493 277 V HA 0.113 4.233 4.120 -0.001 0.000 0.292 277 V C -1.066 175.052 176.094 0.040 0.000 1.016 277 V CA -1.002 61.230 62.300 -0.114 0.000 1.097 277 V CB 0.287 31.901 31.823 -0.349 0.000 0.947 277 V HN 0.292 nan 8.190 nan 0.000 0.479 278 P HA -0.030 nan 4.420 nan 0.000 0.219 278 P C 0.347 177.705 177.300 0.097 0.000 1.150 278 P CA 0.547 63.701 63.100 0.090 0.000 0.814 278 P CB 0.084 31.843 31.700 0.099 0.000 0.787 279 V N 1.658 121.644 119.914 0.121 0.000 2.530 279 V HA 0.045 4.164 4.120 -0.001 0.000 0.282 279 V C 0.696 176.771 176.094 -0.031 0.000 1.048 279 V CA -0.202 62.102 62.300 0.006 0.000 0.997 279 V CB 0.418 32.166 31.823 -0.125 0.000 0.987 279 V HN 0.084 nan 8.190 nan 0.000 0.477 280 Q N 5.919 125.642 119.800 -0.127 0.000 2.293 280 Q HA 0.191 4.530 4.340 -0.001 0.000 0.251 280 Q C -1.582 174.108 176.000 -0.516 0.000 0.930 280 Q CA -1.629 54.053 55.803 -0.201 0.000 0.893 280 Q CB 1.067 29.723 28.738 -0.137 0.000 1.215 280 Q HN 0.459 nan 8.270 nan 0.000 0.425 281 P HA -0.178 nan 4.420 nan 0.000 0.221 281 P C 0.609 177.344 177.300 -0.942 0.000 1.145 281 P CA 1.053 63.299 63.100 -1.424 0.000 0.795 281 P CB 0.406 31.259 31.700 -1.410 0.000 0.775 282 E N 0.311 120.215 120.200 -0.493 0.000 2.051 282 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 282 E C 2.191 178.669 176.600 -0.204 0.000 0.991 282 E CA 1.370 57.620 56.400 -0.249 0.000 0.799 282 E CB -0.675 28.955 29.700 -0.117 0.000 0.748 282 E HN 0.389 nan 8.360 nan 0.000 0.449 283 Q N -0.131 119.527 119.800 -0.237 0.000 2.170 283 Q HA -0.146 4.193 4.340 -0.001 0.000 0.203 283 Q C 2.216 178.056 176.000 -0.266 0.000 0.976 283 Q CA 1.205 56.895 55.803 -0.187 0.000 0.858 283 Q CB -0.356 28.301 28.738 -0.135 0.000 0.907 283 Q HN 0.276 nan 8.270 nan 0.000 0.433 284 L N 0.995 121.963 121.223 -0.425 0.000 1.988 284 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 284 L C 2.779 179.558 176.870 -0.152 0.000 1.071 284 L CA 1.116 55.748 54.840 -0.346 0.000 0.744 284 L CB -0.725 40.944 42.059 -0.650 0.000 0.893 284 L HN 0.317 nan 8.230 nan 0.000 0.433 285 A N -0.692 121.947 122.820 -0.303 0.000 1.940 285 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 285 A C 2.455 179.955 177.584 -0.140 0.000 1.176 285 A CA 2.188 54.082 52.037 -0.239 0.000 0.631 285 A CB -0.681 17.987 19.000 -0.552 0.000 0.814 285 A HN 0.413 nan 8.150 nan 0.000 0.446 286 S N -0.448 115.252 115.700 0.000 0.000 2.423 286 S HA 0.050 4.519 4.470 -0.001 0.000 0.231 286 S C 1.830 176.419 174.600 -0.019 0.000 1.014 286 S CA 0.928 59.249 58.200 0.202 0.000 0.965 286 S CB -0.240 63.067 63.200 0.179 0.000 0.785 286 S HN 0.787 nan 8.310 nan 0.000 0.495 287 A N 0.152 122.708 122.820 -0.440 0.000 2.337 287 A HA 0.541 4.861 4.320 -0.001 0.000 0.227 287 A C 1.528 178.824 177.584 -0.481 0.000 1.259 287 A CA 0.588 51.949 52.037 -1.127 0.000 0.870 287 A CB -0.706 17.682 19.000 -1.020 0.000 0.927 287 A HN 0.755 nan 8.150 nan 0.000 0.497 288 G N -1.711 107.035 108.800 -0.091 0.000 2.176 288 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.253 288 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.253 288 G C -0.085 174.736 174.900 -0.132 0.000 0.979 288 G CA 0.160 45.199 45.100 -0.103 0.000 0.641 288 G HN 0.349 nan 8.290 nan 0.000 0.530 289 F N 0.687 120.682 119.950 0.075 0.000 2.379 289 F HA 0.700 5.226 4.527 -0.001 0.000 0.332 289 F C 0.607 176.509 175.800 0.171 0.000 1.096 289 F CA -1.073 56.954 58.000 0.045 0.000 1.105 289 F CB 0.783 39.769 39.000 -0.023 0.000 1.189 289 F HN 0.285 nan 8.300 nan 0.000 0.515 290 Y N 0.385 120.808 120.300 0.207 0.000 2.499 290 Y HA 0.574 5.123 4.550 -0.001 0.000 0.347 290 Y C -1.276 174.499 175.900 -0.208 0.000 0.987 290 Y CA -2.102 55.979 58.100 -0.031 0.000 1.044 290 Y CB 0.449 38.887 38.460 -0.037 0.000 1.245 290 Y HN 0.550 nan 8.280 nan 0.000 0.461 291 Y N 2.520 122.375 120.300 -0.742 0.000 2.425 291 Y HA 0.329 4.879 4.550 -0.001 0.000 0.331 291 Y C 0.311 176.113 175.900 -0.164 0.000 1.157 291 Y CA -0.755 56.990 58.100 -0.592 0.000 1.372 291 Y CB 1.370 39.338 38.460 -0.820 0.000 1.253 291 Y HN 0.680 nan 8.280 nan 0.000 0.536 292 V N 4.420 124.090 119.914 -0.407 0.000 3.660 292 V HA 0.174 4.293 4.120 -0.001 0.000 0.276 292 V C 1.383 177.156 176.094 -0.536 0.000 1.317 292 V CA 0.928 63.020 62.300 -0.346 0.000 1.097 292 V CB -0.075 31.636 31.823 -0.187 0.000 0.863 292 V HN 1.186 nan 8.190 nan 0.000 0.438 293 G N 1.330 109.401 108.800 -1.216 0.000 2.176 293 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.232 293 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.232 293 G C 0.074 174.737 174.900 -0.395 0.000 0.986 293 G CA -0.096 44.490 45.100 -0.858 0.000 0.643 293 G HN 0.517 nan 8.290 nan 0.000 0.522 294 R N 0.644 120.993 120.500 -0.252 0.000 2.621 294 R HA 0.653 4.993 4.340 -0.001 0.000 0.292 294 R C 0.890 177.270 176.300 0.133 0.000 0.969 294 R CA -0.231 55.856 56.100 -0.022 0.000 0.887 294 R CB 1.068 31.344 30.300 -0.041 0.000 1.180 294 R HN 0.210 nan 8.270 nan 0.000 0.450 295 N N 1.566 120.335 118.700 0.115 0.000 1.156 295 N HA -0.270 4.469 4.740 -0.001 0.000 0.125 295 N C -0.119 175.463 175.510 0.120 0.000 0.726 295 N CA 1.956 55.054 53.050 0.081 0.000 0.887 295 N CB -0.669 37.845 38.487 0.045 0.000 1.163 295 N HN 0.873 nan 8.380 nan 0.000 0.564 296 D N 0.916 121.378 120.400 0.102 0.000 2.643 296 D HA 0.223 4.862 4.640 -0.001 0.000 0.244 296 D C -0.969 175.646 176.300 0.524 0.000 1.257 296 D CA -0.278 53.798 54.000 0.127 0.000 0.831 296 D CB -0.598 40.204 40.800 0.003 0.000 1.043 296 D HN 0.205 nan 8.370 nan 0.000 0.488 297 D N 0.979 121.637 120.400 0.429 0.000 2.401 297 D HA 0.206 4.845 4.640 -0.001 0.000 0.254 297 D C 0.487 176.989 176.300 0.337 0.000 1.192 297 D CA -0.047 54.126 54.000 0.289 0.000 0.885 297 D CB 1.595 42.465 40.800 0.117 0.000 1.147 297 D HN 0.200 nan 8.370 nan 0.000 0.478 298 V N -0.326 119.719 119.914 0.218 0.000 2.960 298 V HA 0.678 4.798 4.120 -0.001 0.000 0.315 298 V C -0.412 175.618 176.094 -0.106 0.000 1.087 298 V CA -0.880 61.450 62.300 0.050 0.000 0.982 298 V CB 2.484 34.352 31.823 0.075 0.000 1.039 298 V HN 0.258 nan 8.190 nan 0.000 0.437 299 K N 1.500 121.724 120.400 -0.294 0.000 2.426 299 K HA 0.578 4.898 4.320 -0.001 0.000 0.251 299 K C -1.465 175.031 176.600 -0.172 0.000 0.941 299 K CA -0.505 55.598 56.287 -0.307 0.000 0.808 299 K CB 2.232 34.423 32.500 -0.514 0.000 1.265 299 K HN 0.983 nan 8.250 nan 0.000 0.432 300 C N 4.048 123.339 119.300 -0.015 0.000 2.415 300 C HA 0.232 4.691 4.460 -0.001 0.000 0.369 300 C C 1.912 176.923 174.990 0.034 0.000 1.279 300 C CA -0.687 58.264 59.018 -0.111 0.000 1.886 300 C CB -1.410 26.165 27.740 -0.275 0.000 2.468 300 C HN 0.923 nan 8.230 nan 0.000 0.553 301 F N 3.857 123.882 119.950 0.126 0.000 2.307 301 F HA -0.020 4.507 4.527 -0.001 0.000 0.301 301 F C 1.754 177.557 175.800 0.004 0.000 1.076 301 F CA 1.631 59.706 58.000 0.125 0.000 1.383 301 F CB -0.828 38.130 39.000 -0.069 0.000 1.055 301 F HN 0.607 nan 8.300 nan 0.000 0.526 302 C N 0.830 119.608 119.300 -0.871 0.000 2.810 302 C HA 0.040 4.500 4.460 -0.001 0.000 0.283 302 C C 3.086 177.930 174.990 -0.244 0.000 1.408 302 C CA 0.710 59.322 59.018 -0.678 0.000 1.727 302 C CB -0.865 26.334 27.740 -0.901 0.000 2.089 302 C HN 0.747 nan 8.230 nan 0.000 0.608 303 C N 0.238 119.438 119.300 -0.166 0.000 2.626 303 C HA 0.303 4.763 4.460 -0.001 0.000 0.266 303 C C 1.302 176.221 174.990 -0.117 0.000 1.317 303 C CA 0.801 59.775 59.018 -0.074 0.000 1.716 303 C CB -1.461 26.293 27.740 0.024 0.000 1.819 303 C HN 0.769 nan 8.230 nan 0.000 0.578 304 D N 0.134 120.457 120.400 -0.127 0.000 3.077 304 D HA -0.087 4.552 4.640 -0.001 0.000 0.217 304 D C 0.635 176.789 176.300 -0.244 0.000 1.162 304 D CA 1.331 55.263 54.000 -0.113 0.000 0.943 304 D CB -1.352 39.421 40.800 -0.045 0.000 1.122 304 D HN 0.847 nan 8.370 nan 0.000 0.413 305 G N -0.163 108.331 108.800 -0.510 0.000 2.361 305 G HA2 0.514 4.474 3.960 -0.001 0.000 0.260 305 G HA3 0.514 4.474 3.960 -0.001 0.000 0.260 305 G C 0.545 175.039 174.900 -0.676 0.000 1.261 305 G CA 0.069 44.456 45.100 -1.187 0.000 0.897 305 G HN 0.409 nan 8.290 nan 0.000 0.499 306 G N 0.714 109.343 108.800 -0.285 0.000 2.371 306 G HA2 0.609 4.569 3.960 -0.001 0.000 0.326 306 G HA3 0.609 4.569 3.960 -0.001 0.000 0.326 306 G C -0.600 174.340 174.900 0.067 0.000 1.127 306 G CA -0.638 44.425 45.100 -0.062 0.000 0.885 306 G HN 0.626 nan 8.290 nan 0.000 0.477 307 L N 1.007 122.198 121.223 -0.053 0.000 2.371 307 L HA 0.804 5.143 4.340 -0.001 0.000 0.262 307 L C 0.195 176.946 176.870 -0.198 0.000 1.006 307 L CA -1.088 53.623 54.840 -0.215 0.000 0.818 307 L CB 2.702 44.556 42.059 -0.342 0.000 1.354 307 L HN 0.889 nan 8.230 nan 0.000 0.415 308 R N -0.073 120.173 120.500 -0.424 0.000 2.844 308 R HA 0.569 4.908 4.340 -0.001 0.000 0.264 308 R C -0.808 175.189 176.300 -0.504 0.000 1.077 308 R CA -0.789 55.124 56.100 -0.310 0.000 0.953 308 R CB 1.006 31.250 30.300 -0.093 0.000 1.272 308 R HN 0.562 nan 8.270 nan 0.000 0.447 309 C N -0.555 118.607 119.300 -0.229 0.000 4.300 309 C HA -0.091 4.369 4.460 -0.001 0.000 0.304 309 C C -0.464 174.431 174.990 -0.159 0.000 1.367 309 C CA 0.088 59.011 59.018 -0.158 0.000 2.032 309 C CB -2.613 25.030 27.740 -0.162 0.000 1.285 309 C HN 0.632 nan 8.230 nan 0.000 0.737 310 W N 1.338 122.647 121.300 0.014 0.000 2.308 310 W HA 0.446 5.105 4.660 -0.001 0.000 0.324 310 W C 0.736 177.275 176.519 0.033 0.000 1.387 310 W CA 0.259 57.632 57.345 0.046 0.000 1.250 310 W CB 0.335 29.863 29.460 0.113 0.000 1.257 310 W HN 0.434 nan 8.180 nan 0.000 0.554 311 E N 1.163 121.509 120.200 0.244 0.000 2.299 311 E HA 0.357 4.707 4.350 -0.001 0.000 0.260 311 E C -0.566 176.136 176.600 0.171 0.000 0.944 311 E CA -1.162 55.332 56.400 0.157 0.000 0.815 311 E CB 1.449 31.205 29.700 0.093 0.000 1.252 311 E HN 0.099 nan 8.360 nan 0.000 0.418 312 S N 0.355 116.127 115.700 0.120 0.000 2.544 312 S HA 0.275 4.745 4.470 -0.001 0.000 0.290 312 S C 0.956 175.625 174.600 0.116 0.000 1.276 312 S CA 1.010 59.274 58.200 0.107 0.000 1.075 312 S CB 0.217 63.463 63.200 0.076 0.000 0.849 312 S HN 0.844 nan 8.310 nan 0.000 0.494 313 G N 3.559 112.434 108.800 0.124 0.000 2.217 313 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.246 313 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.246 313 G C -0.323 174.679 174.900 0.170 0.000 0.990 313 G CA -0.220 44.958 45.100 0.129 0.000 0.627 313 G HN 0.646 nan 8.290 nan 0.000 0.522 314 D N 1.433 121.963 120.400 0.217 0.000 2.450 314 D HA 0.423 5.062 4.640 -0.001 0.000 0.247 314 D C -0.001 176.500 176.300 0.335 0.000 1.162 314 D CA 0.419 54.596 54.000 0.295 0.000 0.879 314 D CB 1.218 42.258 40.800 0.400 0.000 1.163 314 D HN 0.348 nan 8.370 nan 0.000 0.472 315 D N 2.532 123.133 120.400 0.336 0.000 2.280 315 D HA 0.239 4.878 4.640 -0.001 0.000 0.236 315 D C -1.823 174.745 176.300 0.448 0.000 1.082 315 D CA -2.082 52.119 54.000 0.335 0.000 0.834 315 D CB 1.675 42.668 40.800 0.321 0.000 1.100 315 D HN -0.046 nan 8.370 nan 0.000 0.486 316 P HA -0.085 nan 4.420 nan 0.000 0.218 316 P C 0.902 178.561 177.300 0.598 0.000 1.148 316 P CA 1.098 64.467 63.100 0.447 0.000 0.822 316 P CB 0.094 31.852 31.700 0.096 0.000 0.784 317 W N -0.927 120.649 121.300 0.461 0.000 2.409 317 W HA -0.108 4.552 4.660 -0.001 0.000 0.299 317 W C 2.194 179.057 176.519 0.574 0.000 1.203 317 W CA 0.166 57.778 57.345 0.444 0.000 1.298 317 W CB -0.704 28.860 29.460 0.172 0.000 1.127 317 W HN -0.281 nan 8.180 nan 0.000 0.528 318 V N 0.369 120.747 119.914 0.774 0.000 2.358 318 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 318 V C 2.170 178.478 176.094 0.358 0.000 1.047 318 V CA 1.741 64.360 62.300 0.532 0.000 1.035 318 V CB -0.709 31.350 31.823 0.394 0.000 0.658 318 V HN 0.090 nan 8.190 nan 0.000 0.452 319 E N -0.604 119.846 120.200 0.416 0.000 2.106 319 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 319 E C 2.089 178.994 176.600 0.508 0.000 0.984 319 E CA 1.326 57.937 56.400 0.352 0.000 0.806 319 E CB -0.390 29.503 29.700 0.322 0.000 0.750 319 E HN 0.777 nan 8.360 nan 0.000 0.458 320 H N -0.038 119.407 119.070 0.625 0.000 2.387 320 H HA -0.044 4.512 4.556 -0.001 0.000 0.299 320 H C 1.899 177.529 175.328 0.503 0.000 1.090 320 H CA 1.133 57.633 56.048 0.753 0.000 1.332 320 H CB 0.308 30.554 29.762 0.806 0.000 1.386 320 H HN 0.179 nan 8.280 nan 0.000 0.516 321 A N 0.458 123.588 122.820 0.517 0.000 1.970 321 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 321 A C 2.191 179.791 177.584 0.027 0.000 1.170 321 A CA 1.055 53.245 52.037 0.255 0.000 0.645 321 A CB -0.231 18.898 19.000 0.215 0.000 0.816 321 A HN 0.358 nan 8.150 nan 0.000 0.447 322 K N -1.466 118.867 120.400 -0.112 0.000 2.062 322 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 322 K C 1.617 177.780 176.600 -0.728 0.000 1.051 322 K CA 1.610 57.586 56.287 -0.518 0.000 0.941 322 K CB -0.190 31.828 32.500 -0.804 0.000 0.719 322 K HN 0.666 nan 8.250 nan 0.000 0.440 323 W N -0.797 120.319 121.300 -0.306 0.000 2.640 323 W HA 0.182 4.842 4.660 -0.000 0.000 0.271 323 W C 0.180 176.260 176.519 -0.732 0.000 1.218 323 W CA -0.503 56.446 57.345 -0.660 0.000 1.382 323 W CB 0.413 29.217 29.460 -1.094 0.000 1.067 323 W HN -0.132 nan 8.180 nan 0.000 0.590 324 F N 1.274 121.458 119.950 0.390 0.000 2.530 324 F HA 0.358 4.885 4.527 -0.001 0.000 0.318 324 F C -1.734 174.208 175.800 0.237 0.000 1.356 324 F CA -2.900 55.299 58.000 0.332 0.000 1.135 324 F CB -0.116 39.145 39.000 0.435 0.000 1.315 324 F HN -0.264 nan 8.300 nan 0.000 0.549 325 P HA -0.119 nan 4.420 nan 0.000 0.223 325 P C 1.161 178.533 177.300 0.119 0.000 1.151 325 P CA 1.117 64.295 63.100 0.130 0.000 0.787 325 P CB 0.286 32.016 31.700 0.049 0.000 0.788 326 R N -1.244 119.342 120.500 0.144 0.000 2.334 326 R HA 0.119 4.458 4.340 -0.001 0.000 0.220 326 R C 0.515 176.883 176.300 0.114 0.000 0.917 326 R CA -0.279 55.887 56.100 0.110 0.000 1.073 326 R CB -0.579 29.782 30.300 0.101 0.000 1.056 326 R HN 0.147 nan 8.270 nan 0.000 0.506 327 C N 1.580 120.968 119.300 0.147 0.000 2.657 327 C HA 0.038 4.498 4.460 -0.001 0.000 0.404 327 C C 1.761 176.792 174.990 0.070 0.000 1.369 327 C CA -0.314 58.776 59.018 0.119 0.000 1.665 327 C CB -0.110 27.725 27.740 0.158 0.000 2.453 327 C HN 0.600 nan 8.230 nan 0.000 0.599 328 E N 2.893 123.132 120.200 0.066 0.000 2.085 328 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 328 E C 1.433 178.084 176.600 0.084 0.000 0.994 328 E CA 1.620 58.057 56.400 0.061 0.000 0.801 328 E CB -0.178 29.559 29.700 0.062 0.000 0.743 328 E HN 0.957 nan 8.360 nan 0.000 0.453 329 F N 1.539 121.465 119.950 -0.040 0.000 2.102 329 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 329 F C 2.175 178.004 175.800 0.050 0.000 1.105 329 F CA 1.127 59.133 58.000 0.011 0.000 1.239 329 F CB -0.353 38.607 39.000 -0.067 0.000 0.991 329 F HN -0.010 nan 8.300 nan 0.000 0.474 330 L N 0.848 122.036 121.223 -0.059 0.000 1.989 330 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 330 L C 2.242 178.969 176.870 -0.239 0.000 1.071 330 L CA 2.089 56.835 54.840 -0.156 0.000 0.749 330 L CB -0.989 40.967 42.059 -0.171 0.000 0.890 330 L HN 0.283 nan 8.230 nan 0.000 0.431 331 I N -0.660 119.840 120.570 -0.117 0.000 2.208 331 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 331 I C 2.806 178.839 176.117 -0.140 0.000 1.097 331 I CA 1.615 62.859 61.300 -0.093 0.000 1.363 331 I CB -0.447 37.535 38.000 -0.029 0.000 1.051 331 I HN 0.336 nan 8.210 nan 0.000 0.413 332 R N 0.349 120.763 120.500 -0.143 0.000 2.096 332 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 332 R C 2.284 178.444 176.300 -0.234 0.000 1.127 332 R CA 1.377 57.394 56.100 -0.139 0.000 0.968 332 R CB 0.067 30.328 30.300 -0.064 0.000 0.861 332 R HN 0.263 nan 8.270 nan 0.000 0.440 333 M N -0.024 119.332 119.600 -0.408 0.000 2.216 333 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 333 M C 1.730 177.670 176.300 -0.599 0.000 1.080 333 M CA 1.391 56.378 55.300 -0.521 0.000 1.153 333 M CB -0.312 31.848 32.600 -0.733 0.000 1.356 333 M HN -0.090 nan 8.290 nan 0.000 0.432 334 K N -0.035 119.948 120.400 -0.694 0.000 2.334 334 K HA 0.320 4.640 4.320 -0.001 0.000 0.195 334 K C 0.784 177.198 176.600 -0.310 0.000 1.045 334 K CA 0.649 56.523 56.287 -0.689 0.000 1.004 334 K CB 0.058 31.987 32.500 -0.952 0.000 0.837 334 K HN 0.454 nan 8.250 nan 0.000 0.510 335 G N 1.646 110.327 108.800 -0.198 0.000 2.758 335 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.686 335 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.686 335 G C 0.269 175.161 174.900 -0.013 0.000 1.389 335 G CA 0.038 45.084 45.100 -0.089 0.000 0.845 335 G HN 0.124 nan 8.290 nan 0.000 0.572 336 Q N -0.246 119.548 119.800 -0.010 0.000 2.167 336 Q HA 0.025 4.364 4.340 -0.001 0.000 0.202 336 Q C 2.410 178.416 176.000 0.011 0.000 0.970 336 Q CA 2.634 58.438 55.803 0.003 0.000 0.855 336 Q CB -0.151 28.583 28.738 -0.007 0.000 0.911 336 Q HN 0.769 nan 8.270 nan 0.000 0.438 337 E N -0.993 119.217 120.200 0.018 0.000 2.051 337 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 337 E C 1.630 178.249 176.600 0.032 0.000 0.991 337 E CA 1.118 57.528 56.400 0.017 0.000 0.799 337 E CB -0.261 29.450 29.700 0.018 0.000 0.748 337 E HN 0.410 nan 8.360 nan 0.000 0.449 338 F N 1.289 121.199 119.950 -0.068 0.000 2.102 338 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 338 F C 2.105 177.883 175.800 -0.037 0.000 1.105 338 F CA 1.119 59.082 58.000 -0.062 0.000 1.239 338 F CB -0.195 38.739 39.000 -0.110 0.000 0.991 338 F HN -0.207 nan 8.300 nan 0.000 0.474 339 V N 0.480 120.393 119.914 -0.003 0.000 2.295 339 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 339 V C 2.089 178.115 176.094 -0.114 0.000 1.049 339 V CA 2.142 64.406 62.300 -0.060 0.000 1.024 339 V CB -0.815 31.031 31.823 0.039 0.000 0.648 339 V HN 0.260 nan 8.190 nan 0.000 0.447 340 D N 0.009 120.361 120.400 -0.080 0.000 2.123 340 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 340 D C 2.167 178.397 176.300 -0.117 0.000 0.992 340 D CA 1.731 55.683 54.000 -0.080 0.000 0.833 340 D CB -0.236 40.532 40.800 -0.054 0.000 0.954 340 D HN 0.639 nan 8.370 nan 0.000 0.455 341 E N 0.659 120.768 120.200 -0.152 0.000 2.077 341 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 341 E C 1.903 178.380 176.600 -0.205 0.000 0.989 341 E CA 0.998 57.295 56.400 -0.172 0.000 0.800 341 E CB -0.239 29.358 29.700 -0.171 0.000 0.746 341 E HN 0.123 nan 8.360 nan 0.000 0.452 342 I N 0.837 121.240 120.570 -0.278 0.000 2.353 342 I HA -0.156 4.014 4.170 -0.001 0.000 0.248 342 I C 2.248 178.341 176.117 -0.040 0.000 1.119 342 I CA 1.121 62.318 61.300 -0.172 0.000 1.417 342 I CB -1.348 36.481 38.000 -0.285 0.000 1.078 342 I HN 0.275 nan 8.210 nan 0.000 0.421 343 Q N 0.638 120.379 119.800 -0.098 0.000 2.170 343 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 343 Q C 2.291 178.228 176.000 -0.106 0.000 0.976 343 Q CA 1.530 57.282 55.803 -0.086 0.000 0.858 343 Q CB -0.480 28.205 28.738 -0.088 0.000 0.907 343 Q HN 0.579 nan 8.270 nan 0.000 0.433 344 G N 0.574 109.297 108.800 -0.127 0.000 2.403 344 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 344 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 344 G C 1.560 176.337 174.900 -0.204 0.000 1.154 344 G CA 0.007 45.019 45.100 -0.148 0.000 0.784 344 G HN 0.200 nan 8.290 nan 0.000 0.538 345 R N -0.746 119.591 120.500 -0.271 0.000 2.148 345 R HA -0.002 4.337 4.340 -0.001 0.000 0.227 345 R C -0.000 175.865 176.300 -0.725 0.000 1.103 345 R CA 0.650 56.447 56.100 -0.506 0.000 0.983 345 R CB -0.081 29.827 30.300 -0.653 0.000 0.874 345 R HN 0.488 nan 8.270 nan 0.000 0.451 346 Y N 0.275 120.465 120.300 -0.184 0.000 2.747 346 Y HA 0.264 4.814 4.550 -0.001 0.000 0.362 346 Y C -1.700 174.045 175.900 -0.258 0.000 1.026 346 Y CA -2.135 55.839 58.100 -0.210 0.000 1.135 346 Y CB 1.197 39.494 38.460 -0.273 0.000 1.175 346 Y HN -0.007 nan 8.280 nan 0.000 0.643 347 P HA -0.037 nan 4.420 nan 0.000 0.240 347 P C 0.049 177.021 177.300 -0.547 0.000 1.190 347 P CA 1.162 64.004 63.100 -0.430 0.000 0.781 347 P CB 0.505 31.865 31.700 -0.567 0.000 0.931 348 H N -0.260 118.800 119.070 -0.017 0.000 2.500 348 H HA 0.212 4.767 4.556 -0.001 0.000 0.243 348 H C 1.132 176.458 175.328 -0.003 0.000 1.318 348 H CA -0.661 55.383 56.048 -0.007 0.000 1.077 348 H CB 0.530 30.292 29.762 0.000 0.000 1.748 348 H HN -0.073 nan 8.280 nan 0.000 0.556 349 L N 0.372 121.602 121.223 0.011 0.000 1.976 349 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 349 L C 2.474 179.402 176.870 0.097 0.000 1.071 349 L CA 1.311 56.132 54.840 -0.030 0.000 0.746 349 L CB -1.035 40.873 42.059 -0.252 0.000 0.890 349 L HN 0.403 nan 8.230 nan 0.000 0.432 350 L N -0.659 120.618 121.223 0.089 0.000 1.971 350 L HA -0.299 4.041 4.340 -0.001 0.000 0.215 350 L C 2.596 179.523 176.870 0.096 0.000 1.072 350 L CA 1.522 56.424 54.840 0.102 0.000 0.758 350 L CB -0.223 41.884 42.059 0.080 0.000 0.889 350 L HN 0.291 nan 8.230 nan 0.000 0.433 351 E N -0.393 119.866 120.200 0.098 0.000 2.086 351 E HA -0.306 4.044 4.350 -0.001 0.000 0.200 351 E C 2.206 178.844 176.600 0.064 0.000 1.012 351 E CA 1.756 58.199 56.400 0.072 0.000 0.812 351 E CB -0.012 29.727 29.700 0.065 0.000 0.743 351 E HN 0.444 nan 8.360 nan 0.000 0.453 352 Q N -0.507 119.348 119.800 0.092 0.000 2.079 352 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 352 Q C 2.388 178.441 176.000 0.090 0.000 0.974 352 Q CA 0.917 56.774 55.803 0.089 0.000 0.840 352 Q CB -0.082 28.724 28.738 0.114 0.000 0.898 352 Q HN 0.361 nan 8.270 nan 0.000 0.430 353 L N 0.387 121.679 121.223 0.115 0.000 2.012 353 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 353 L C 2.282 179.183 176.870 0.053 0.000 1.073 353 L CA 1.195 56.093 54.840 0.095 0.000 0.748 353 L CB -0.321 41.809 42.059 0.117 0.000 0.891 353 L HN 0.290 nan 8.230 nan 0.000 0.431 354 L N -1.550 119.704 121.223 0.051 0.000 2.131 354 L HA -0.062 4.278 4.340 -0.001 0.000 0.206 354 L C 1.562 178.446 176.870 0.024 0.000 1.087 354 L CA 0.187 55.047 54.840 0.033 0.000 0.767 354 L CB -0.246 41.833 42.059 0.033 0.000 0.917 354 L HN 0.097 nan 8.230 nan 0.000 0.441 355 S N 0.000 115.716 115.700 0.026 0.000 2.498 355 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 355 S CA 0.000 58.210 58.200 0.016 0.000 1.107 355 S CB 0.000 63.206 63.200 0.010 0.000 0.593 355 S HN 0.000 nan 8.310 nan 0.000 0.517