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 1xb0_1_B DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMTGY EARLITFGTW MYSVNKEQLA RAGFYAIGQE DKVQCFHCGG DATA SEQUENCE GLANWKPKED PWEQHAKWYP GCKYLLEEKG HEYINNIHLT RSLEGALVQT DATA SEQUENCE T 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.713 176.870 -0.261 0.000 1.165 256 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 256 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 257 P HA 0.253 nan 4.420 nan 0.000 0.271 257 P C 0.137 177.297 177.300 -0.233 0.000 1.216 257 P CA -0.480 62.223 63.100 -0.662 0.000 0.776 257 P CB 1.087 32.465 31.700 -0.537 0.000 0.881 258 R N 1.775 122.176 120.500 -0.165 0.000 2.127 258 R HA -0.105 4.235 4.340 0.000 0.000 0.238 258 R C 0.801 177.097 176.300 -0.007 0.000 1.134 258 R CA 1.138 57.206 56.100 -0.052 0.000 0.975 258 R CB -0.683 29.605 30.300 -0.021 0.000 0.865 258 R HN 0.651 nan 8.270 nan 0.000 0.447 259 N N 0.415 119.133 118.700 0.029 0.000 2.762 259 N HA 0.135 4.875 4.740 0.000 0.000 0.252 259 N C -2.020 173.519 175.510 0.049 0.000 1.269 259 N CA -1.250 51.820 53.050 0.033 0.000 0.799 259 N CB 1.397 39.911 38.487 0.046 0.000 1.173 259 N HN -0.172 nan 8.380 nan 0.000 0.516 260 P HA -0.174 nan 4.420 nan 0.000 0.219 260 P C 1.194 178.456 177.300 -0.064 0.000 1.146 260 P CA 1.140 64.244 63.100 0.006 0.000 0.808 260 P CB 0.185 31.877 31.700 -0.013 0.000 0.779 261 S N -1.771 113.870 115.700 -0.097 0.000 2.507 261 S HA -0.004 4.466 4.470 0.000 0.000 0.235 261 S C 1.558 176.026 174.600 -0.220 0.000 0.988 261 S CA 0.634 58.749 58.200 -0.142 0.000 0.944 261 S CB -0.797 62.321 63.200 -0.138 0.000 0.762 261 S HN -0.032 nan 8.310 nan 0.000 0.526 262 M N 1.660 121.104 119.600 -0.261 0.000 2.560 262 M HA 0.256 4.737 4.480 0.000 0.000 0.297 262 M C 0.957 176.910 176.300 -0.577 0.000 1.201 262 M CA 0.173 55.247 55.300 -0.376 0.000 0.973 262 M CB -0.631 31.656 32.600 -0.521 0.000 1.401 262 M HN 0.253 nan 8.290 nan 0.000 0.497 263 T N 0.207 114.426 114.554 -0.559 0.000 2.867 263 T HA 0.005 4.355 4.350 0.000 0.000 0.268 263 T C 1.148 175.442 174.700 -0.676 0.000 1.057 263 T CA 0.995 62.557 62.100 -0.897 0.000 1.136 263 T CB -0.029 68.639 68.868 -0.333 0.000 0.874 263 T HN 0.564 nan 8.240 nan 0.000 0.466 264 G N -0.718 107.855 108.800 -0.378 0.000 2.395 264 G HA2 0.375 4.335 3.960 0.000 0.000 0.283 264 G HA3 0.375 4.335 3.960 0.000 0.000 0.283 264 G C 0.254 175.061 174.900 -0.154 0.000 1.178 264 G CA -0.588 44.390 45.100 -0.204 0.000 0.837 264 G HN 0.198 nan 8.290 nan 0.000 0.518 265 Y N 1.470 121.678 120.300 -0.152 0.000 2.097 265 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 265 Y C 2.570 178.426 175.900 -0.073 0.000 1.152 265 Y CA 2.567 60.609 58.100 -0.097 0.000 1.136 265 Y CB -0.025 38.407 38.460 -0.047 0.000 0.975 265 Y HN 0.605 nan 8.280 nan 0.000 0.498 266 E N 0.368 120.458 120.200 -0.182 0.000 2.077 266 E HA -0.164 4.187 4.350 0.000 0.000 0.193 266 E C 2.394 178.864 176.600 -0.216 0.000 0.989 266 E CA 1.431 57.686 56.400 -0.241 0.000 0.800 266 E CB -0.687 28.966 29.700 -0.077 0.000 0.746 266 E HN 0.559 nan 8.360 nan 0.000 0.452 267 A N 0.895 123.609 122.820 -0.175 0.000 1.940 267 A HA -0.226 4.094 4.320 0.000 0.000 0.219 267 A C 2.039 179.515 177.584 -0.180 0.000 1.176 267 A CA 1.658 53.592 52.037 -0.171 0.000 0.631 267 A CB -0.337 18.549 19.000 -0.189 0.000 0.814 267 A HN 0.094 nan 8.150 nan 0.000 0.446 268 R N -0.996 119.393 120.500 -0.187 0.000 2.075 268 R HA 0.115 4.455 4.340 0.000 0.000 0.226 268 R C 2.176 178.487 176.300 0.019 0.000 1.114 268 R CA 0.937 56.995 56.100 -0.068 0.000 0.972 268 R CB -0.508 29.794 30.300 0.003 0.000 0.869 268 R HN 0.497 nan 8.270 nan 0.000 0.437 269 L N 1.139 122.248 121.223 -0.191 0.000 2.042 269 L HA -0.195 4.145 4.340 0.000 0.000 0.210 269 L C 2.364 179.242 176.870 0.013 0.000 1.076 269 L CA 1.471 56.200 54.840 -0.186 0.000 0.749 269 L CB -0.233 41.513 42.059 -0.523 0.000 0.893 269 L HN 0.259 nan 8.230 nan 0.000 0.432 270 I N -0.166 120.371 120.570 -0.056 0.000 2.567 270 I HA -0.292 3.879 4.170 0.000 0.000 0.257 270 I C 2.283 178.404 176.117 0.007 0.000 1.184 270 I CA 1.556 62.844 61.300 -0.021 0.000 1.451 270 I CB 0.045 38.014 38.000 -0.051 0.000 1.089 270 I HN 0.452 nan 8.210 nan 0.000 0.441 271 T N -2.311 112.230 114.554 -0.022 0.000 3.035 271 T HA -0.107 4.243 4.350 0.000 0.000 0.268 271 T C 1.312 175.906 174.700 -0.176 0.000 1.109 271 T CA 0.748 62.777 62.100 -0.118 0.000 1.119 271 T CB -0.637 68.105 68.868 -0.210 0.000 0.900 271 T HN 0.291 nan 8.240 nan 0.000 0.503 272 F N 2.139 122.023 119.950 -0.110 0.000 2.780 272 F HA 0.380 4.907 4.527 0.000 0.000 0.299 272 F C 2.219 178.100 175.800 0.135 0.000 1.146 272 F CA -0.172 57.776 58.000 -0.088 0.000 1.428 272 F CB -0.927 37.800 39.000 -0.456 0.000 1.115 272 F HN 0.440 nan 8.300 nan 0.000 0.583 273 G N 0.352 109.274 108.800 0.202 0.000 2.684 273 G HA2 -0.358 3.602 3.960 0.000 0.000 0.332 273 G HA3 -0.358 3.602 3.960 0.000 0.000 0.332 273 G C 0.247 175.268 174.900 0.202 0.000 1.306 273 G CA 0.641 45.837 45.100 0.159 0.000 1.002 273 G HN 0.209 nan 8.290 nan 0.000 0.545 274 T N 1.536 116.202 114.554 0.187 0.000 2.747 274 T HA 0.342 4.692 4.350 0.000 0.000 0.301 274 T C -0.107 174.756 174.700 0.273 0.000 0.952 274 T CA -0.058 62.146 62.100 0.173 0.000 0.983 274 T CB 0.486 69.407 68.868 0.088 0.000 0.930 274 T HN 0.419 nan 8.240 nan 0.000 0.494 275 W N 6.361 127.706 121.300 0.075 0.000 2.437 275 W HA 0.144 4.804 4.660 0.000 0.000 0.312 275 W C 0.058 176.579 176.519 0.003 0.000 1.242 275 W CA -1.046 56.368 57.345 0.115 0.000 1.340 275 W CB 0.623 30.170 29.460 0.145 0.000 1.327 275 W HN 0.516 nan 8.180 nan 0.000 0.476 276 M N 6.465 125.785 119.600 -0.467 0.000 2.453 276 M HA 0.083 4.563 4.480 0.000 0.000 0.239 276 M C -0.927 174.778 176.300 -0.992 0.000 1.151 276 M CA 0.153 55.056 55.300 -0.660 0.000 0.989 276 M CB -1.196 30.982 32.600 -0.704 0.000 1.548 276 M HN 0.275 nan 8.290 nan 0.000 0.479 277 Y N -0.579 119.181 120.300 -0.899 0.000 2.618 277 Y HA 0.336 4.886 4.550 0.000 0.000 0.326 277 Y C 2.019 177.761 175.900 -0.264 0.000 1.168 277 Y CA -0.494 57.225 58.100 -0.636 0.000 1.269 277 Y CB 0.345 38.302 38.460 -0.839 0.000 1.388 277 Y HN -0.023 nan 8.280 nan 0.000 0.528 278 S N -0.284 115.484 115.700 0.114 0.000 2.377 278 S HA -0.128 4.342 4.470 0.000 0.000 0.224 278 S C 0.491 175.196 174.600 0.176 0.000 1.042 278 S CA 1.151 59.436 58.200 0.143 0.000 1.086 278 S CB -0.429 62.888 63.200 0.194 0.000 0.995 278 S HN 0.318 nan 8.310 nan 0.000 0.428 279 V N 3.560 123.613 119.914 0.232 0.000 2.649 279 V HA 0.155 4.276 4.120 0.000 0.000 0.292 279 V C 0.590 176.786 176.094 0.169 0.000 1.055 279 V CA -0.848 61.541 62.300 0.149 0.000 1.023 279 V CB 0.804 32.606 31.823 -0.035 0.000 0.992 279 V HN 0.440 nan 8.190 nan 0.000 0.480 280 N N 4.109 122.835 118.700 0.044 0.000 2.411 280 N HA -0.039 4.701 4.740 0.000 0.000 0.265 280 N C 1.307 176.658 175.510 -0.266 0.000 1.266 280 N CA 0.146 53.179 53.050 -0.028 0.000 0.889 280 N CB 0.777 39.248 38.487 -0.026 0.000 1.069 280 N HN 0.849 nan 8.380 nan 0.000 0.476 281 K N 3.112 123.252 120.400 -0.434 0.000 2.147 281 K HA -0.152 4.169 4.320 0.000 0.000 0.205 281 K C 0.903 177.009 176.600 -0.823 0.000 1.049 281 K CA 1.246 56.884 56.287 -1.082 0.000 0.936 281 K CB 0.063 31.879 32.500 -1.139 0.000 0.722 281 K HN 0.416 nan 8.250 nan 0.000 0.446 282 E N 1.464 121.438 120.200 -0.378 0.000 2.072 282 E HA -0.138 4.213 4.350 0.000 0.000 0.191 282 E C 2.170 178.715 176.600 -0.092 0.000 0.985 282 E CA 1.436 57.751 56.400 -0.143 0.000 0.801 282 E CB -0.039 29.658 29.700 -0.004 0.000 0.750 282 E HN 0.404 nan 8.360 nan 0.000 0.452 283 Q N -0.087 119.629 119.800 -0.141 0.000 2.079 283 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 283 Q C 2.258 178.156 176.000 -0.170 0.000 0.974 283 Q CA 0.931 56.674 55.803 -0.101 0.000 0.840 283 Q CB -0.100 28.604 28.738 -0.057 0.000 0.898 283 Q HN 0.286 nan 8.270 nan 0.000 0.430 284 L N 0.091 121.127 121.223 -0.312 0.000 2.017 284 L HA -0.214 4.126 4.340 0.000 0.000 0.208 284 L C 2.532 179.362 176.870 -0.066 0.000 1.073 284 L CA 1.146 55.831 54.840 -0.258 0.000 0.745 284 L CB -0.614 41.094 42.059 -0.585 0.000 0.894 284 L HN 0.221 nan 8.230 nan 0.000 0.432 285 A N -0.051 122.645 122.820 -0.207 0.000 1.902 285 A HA -0.211 4.110 4.320 0.000 0.000 0.217 285 A C 2.370 180.044 177.584 0.151 0.000 1.181 285 A CA 1.523 53.562 52.037 0.004 0.000 0.623 285 A CB -0.513 18.371 19.000 -0.193 0.000 0.818 285 A HN 0.328 nan 8.150 nan 0.000 0.443 286 R N -0.577 120.025 120.500 0.170 0.000 2.096 286 R HA -0.076 4.264 4.340 0.000 0.000 0.235 286 R C 2.053 178.286 176.300 -0.111 0.000 1.127 286 R CA 1.118 57.293 56.100 0.125 0.000 0.968 286 R CB -0.437 29.894 30.300 0.052 0.000 0.861 286 R HN 0.484 nan 8.270 nan 0.000 0.440 287 A N 0.144 122.682 122.820 -0.470 0.000 2.252 287 A HA 0.192 4.512 4.320 0.000 0.000 0.207 287 A C 1.355 178.646 177.584 -0.487 0.000 1.194 287 A CA 0.839 52.195 52.037 -1.136 0.000 0.809 287 A CB -0.224 18.323 19.000 -0.755 0.000 0.814 287 A HN 0.491 nan 8.150 nan 0.000 0.482 288 G N -2.239 106.500 108.800 -0.102 0.000 2.175 288 G HA2 -0.239 3.722 3.960 0.000 0.000 0.244 288 G HA3 -0.239 3.722 3.960 0.000 0.000 0.244 288 G C -0.062 174.794 174.900 -0.073 0.000 0.982 288 G CA 0.152 45.231 45.100 -0.035 0.000 0.641 288 G HN 0.325 nan 8.290 nan 0.000 0.527 289 F N 0.563 120.589 119.950 0.127 0.000 2.377 289 F HA 0.724 5.251 4.527 0.000 0.000 0.328 289 F C 0.565 176.488 175.800 0.206 0.000 1.094 289 F CA -0.952 57.097 58.000 0.081 0.000 1.093 289 F CB 0.906 39.913 39.000 0.013 0.000 1.214 289 F HN 0.299 nan 8.300 nan 0.000 0.518 290 Y N -0.226 120.178 120.300 0.175 0.000 2.504 290 Y HA 0.824 5.374 4.550 0.000 0.000 0.344 290 Y C -0.826 174.790 175.900 -0.475 0.000 1.023 290 Y CA -2.245 55.745 58.100 -0.184 0.000 1.020 290 Y CB 0.528 38.917 38.460 -0.118 0.000 1.282 290 Y HN 0.780 nan 8.280 nan 0.000 0.454 291 A N 3.610 125.830 122.820 -0.999 0.000 2.425 291 A HA 0.457 4.777 4.320 0.000 0.000 0.249 291 A C 0.757 178.197 177.584 -0.240 0.000 1.084 291 A CA -0.181 51.434 52.037 -0.703 0.000 0.781 291 A CB -0.273 18.206 19.000 -0.868 0.000 1.019 291 A HN 1.159 nan 8.150 nan 0.000 0.490 292 I N -0.380 120.101 120.570 -0.148 0.000 3.956 292 I HA 0.487 4.657 4.170 0.000 0.000 0.333 292 I C 0.974 177.087 176.117 -0.006 0.000 1.302 292 I CA 0.387 61.664 61.300 -0.039 0.000 1.122 292 I CB 0.142 38.106 38.000 -0.059 0.000 1.013 292 I HN 0.940 nan 8.210 nan 0.000 0.405 293 G N 1.686 110.489 108.800 0.005 0.000 2.130 293 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 293 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 293 G C -0.165 174.754 174.900 0.031 0.000 0.999 293 G CA -0.159 44.963 45.100 0.036 0.000 0.686 293 G HN 0.600 nan 8.290 nan 0.000 0.515 294 Q N 0.014 119.822 119.800 0.013 0.000 2.490 294 Q HA 0.502 4.842 4.340 0.000 0.000 0.255 294 Q C 0.396 176.363 176.000 -0.054 0.000 0.997 294 Q CA -0.534 55.263 55.803 -0.009 0.000 0.709 294 Q CB 1.545 30.269 28.738 -0.023 0.000 1.255 294 Q HN 0.419 nan 8.270 nan 0.000 0.486 295 E N 0.642 120.813 120.200 -0.049 0.000 3.333 295 E HA -0.280 4.070 4.350 0.000 0.000 0.342 295 E C 0.017 176.202 176.600 -0.692 0.000 1.501 295 E CA 1.967 58.231 56.400 -0.227 0.000 1.770 295 E CB -0.568 29.010 29.700 -0.204 0.000 1.817 295 E HN 0.854 nan 8.360 nan 0.000 0.485 296 D N 1.177 120.983 120.400 -0.990 0.000 2.395 296 D HA 0.091 4.732 4.640 0.000 0.000 0.226 296 D C -0.535 175.777 176.300 0.021 0.000 1.146 296 D CA 0.023 53.578 54.000 -0.742 0.000 0.830 296 D CB -0.240 40.066 40.800 -0.824 0.000 0.958 296 D HN 0.200 nan 8.370 nan 0.000 0.501 297 K N 0.494 120.878 120.400 -0.027 0.000 2.379 297 K HA 0.332 4.652 4.320 0.000 0.000 0.284 297 K C 0.155 176.756 176.600 0.001 0.000 1.044 297 K CA -0.390 55.907 56.287 0.016 0.000 0.974 297 K CB 1.728 34.200 32.500 -0.047 0.000 0.962 297 K HN 0.119 nan 8.250 nan 0.000 0.474 298 V N -0.218 119.693 119.914 -0.005 0.000 3.102 298 V HA 0.519 4.639 4.120 0.000 0.000 0.312 298 V C -1.016 174.985 176.094 -0.154 0.000 1.135 298 V CA -1.018 61.195 62.300 -0.145 0.000 1.022 298 V CB 2.053 33.805 31.823 -0.119 0.000 1.056 298 V HN 0.746 nan 8.190 nan 0.000 0.436 299 Q N 0.664 120.287 119.800 -0.297 0.000 2.389 299 Q HA 0.495 4.835 4.340 0.000 0.000 0.277 299 Q C -1.336 174.588 176.000 -0.127 0.000 1.082 299 Q CA -0.529 55.136 55.803 -0.230 0.000 0.810 299 Q CB 2.556 31.042 28.738 -0.421 0.000 1.374 299 Q HN 1.082 nan 8.270 nan 0.000 0.422 300 C N 2.888 122.186 119.300 -0.004 0.000 2.585 300 C HA 0.246 4.706 4.460 0.000 0.000 0.406 300 C C 1.746 176.763 174.990 0.044 0.000 1.312 300 C CA -0.389 58.556 59.018 -0.123 0.000 1.924 300 C CB -1.053 26.533 27.740 -0.256 0.000 2.578 300 C HN 0.977 nan 8.230 nan 0.000 0.580 301 F N 3.629 123.656 119.950 0.129 0.000 2.269 301 F HA -0.026 4.502 4.527 0.000 0.000 0.301 301 F C 2.061 177.885 175.800 0.039 0.000 1.082 301 F CA 1.841 59.939 58.000 0.163 0.000 1.360 301 F CB -0.792 38.208 39.000 -0.001 0.000 1.041 301 F HN 0.801 nan 8.300 nan 0.000 0.512 302 H N 0.901 119.296 119.070 -1.125 0.000 2.316 302 H HA -0.024 4.532 4.556 0.000 0.000 0.314 302 H C 2.365 177.510 175.328 -0.305 0.000 1.057 302 H CA 2.055 57.607 56.048 -0.826 0.000 1.402 302 H CB -0.461 28.713 29.762 -0.979 0.000 1.443 302 H HN 0.442 nan 8.280 nan 0.000 0.559 303 C N -0.130 119.177 119.300 0.011 0.000 2.539 303 C HA 0.406 4.866 4.460 0.000 0.000 0.268 303 C C 1.903 176.854 174.990 -0.065 0.000 1.395 303 C CA 0.606 59.641 59.018 0.030 0.000 1.757 303 C CB -0.453 27.323 27.740 0.060 0.000 1.851 303 C HN 0.802 nan 8.230 nan 0.000 0.545 304 G N 0.377 109.120 108.800 -0.095 0.000 2.184 304 G HA2 -0.027 3.933 3.960 0.000 0.000 0.264 304 G HA3 -0.027 3.933 3.960 0.000 0.000 0.264 304 G C 0.496 175.269 174.900 -0.212 0.000 0.975 304 G CA 0.325 45.367 45.100 -0.097 0.000 0.642 304 G HN 1.331 nan 8.290 nan 0.000 0.536 305 G N 0.471 109.014 108.800 -0.428 0.000 2.313 305 G HA2 0.606 4.566 3.960 0.000 0.000 0.250 305 G HA3 0.606 4.566 3.960 0.000 0.000 0.250 305 G C 0.609 175.252 174.900 -0.428 0.000 1.281 305 G CA 0.735 45.261 45.100 -0.956 0.000 0.917 305 G HN 1.217 nan 8.290 nan 0.000 0.501 306 G N 0.220 108.907 108.800 -0.188 0.000 2.389 306 G HA2 0.577 4.537 3.960 0.000 0.000 0.328 306 G HA3 0.577 4.537 3.960 0.000 0.000 0.328 306 G C -1.214 173.703 174.900 0.028 0.000 1.133 306 G CA -0.493 44.581 45.100 -0.044 0.000 0.891 306 G HN 0.537 nan 8.290 nan 0.000 0.485 307 L N 0.492 121.677 121.223 -0.063 0.000 2.445 307 L HA 0.850 5.190 4.340 0.000 0.000 0.262 307 L C 0.077 176.852 176.870 -0.157 0.000 0.974 307 L CA -0.831 53.873 54.840 -0.227 0.000 0.822 307 L CB 1.735 43.576 42.059 -0.363 0.000 1.339 307 L HN 0.888 nan 8.230 nan 0.000 0.409 308 A N 2.145 124.767 122.820 -0.329 0.000 2.569 308 A HA 0.705 5.025 4.320 0.000 0.000 0.290 308 A C -0.375 177.045 177.584 -0.273 0.000 1.136 308 A CA -0.365 51.567 52.037 -0.176 0.000 0.710 308 A CB 0.973 19.892 19.000 -0.134 0.000 1.303 308 A HN 0.848 nan 8.150 nan 0.000 0.413 309 N N -0.880 117.763 118.700 -0.095 0.000 2.756 309 N HA -0.166 4.575 4.740 0.000 0.000 0.248 309 N C -1.215 174.269 175.510 -0.042 0.000 1.062 309 N CA 0.662 53.670 53.050 -0.069 0.000 0.696 309 N CB -1.086 37.332 38.487 -0.116 0.000 0.946 309 N HN 0.609 nan 8.380 nan 0.000 0.548 310 W N 1.580 122.859 121.300 -0.035 0.000 2.181 310 W HA 0.254 4.914 4.660 0.000 0.000 0.335 310 W C 1.094 177.641 176.519 0.047 0.000 1.310 310 W CA 0.005 57.363 57.345 0.021 0.000 1.226 310 W CB 0.442 29.938 29.460 0.059 0.000 1.155 310 W HN -0.042 nan 8.180 nan 0.000 0.565 311 K N 3.390 123.956 120.400 0.277 0.000 2.166 311 K HA 0.412 4.732 4.320 0.000 0.000 0.245 311 K C -2.324 174.401 176.600 0.209 0.000 0.967 311 K CA -1.905 54.496 56.287 0.191 0.000 0.863 311 K CB 0.736 33.311 32.500 0.125 0.000 1.107 311 K HN -0.008 nan 8.250 nan 0.000 0.436 312 P HA -0.076 nan 4.420 nan 0.000 0.265 312 P C -0.343 177.037 177.300 0.134 0.000 1.193 312 P CA 0.508 63.688 63.100 0.132 0.000 0.765 312 P CB 0.476 32.232 31.700 0.093 0.000 0.823 313 K N -0.038 120.442 120.400 0.133 0.000 3.547 313 K HA -0.224 4.097 4.320 0.000 0.000 0.309 313 K C -0.231 176.466 176.600 0.162 0.000 1.324 313 K CA 0.834 57.197 56.287 0.127 0.000 0.988 313 K CB -0.810 31.749 32.500 0.099 0.000 1.261 313 K HN 0.569 nan 8.250 nan 0.000 0.444 314 E N 1.236 121.566 120.200 0.218 0.000 2.404 314 E HA -0.017 4.333 4.350 0.000 0.000 0.261 314 E C -0.232 176.551 176.600 0.305 0.000 1.074 314 E CA 0.031 56.596 56.400 0.275 0.000 0.917 314 E CB 0.552 30.480 29.700 0.379 0.000 0.965 314 E HN 0.140 nan 8.360 nan 0.000 0.433 315 D N 2.985 123.575 120.400 0.316 0.000 2.373 315 D HA 0.148 4.788 4.640 0.000 0.000 0.227 315 D C -1.996 174.586 176.300 0.470 0.000 1.091 315 D CA -2.544 51.658 54.000 0.336 0.000 0.840 315 D CB 1.420 42.403 40.800 0.306 0.000 1.060 315 D HN 0.020 nan 8.370 nan 0.000 0.502 316 P HA -0.119 nan 4.420 nan 0.000 0.216 316 P C 1.139 178.839 177.300 0.666 0.000 1.154 316 P CA 1.289 64.718 63.100 0.549 0.000 0.865 316 P CB 0.088 31.893 31.700 0.176 0.000 0.789 317 W N -0.089 121.501 121.300 0.482 0.000 2.381 317 W HA -0.115 4.545 4.660 0.000 0.000 0.301 317 W C 2.622 179.445 176.519 0.507 0.000 1.205 317 W CA 0.410 58.016 57.345 0.434 0.000 1.285 317 W CB -0.291 29.297 29.460 0.213 0.000 1.133 317 W HN -0.030 nan 8.180 nan 0.000 0.521 318 E N 0.284 120.897 120.200 0.689 0.000 2.072 318 E HA -0.223 4.127 4.350 0.000 0.000 0.191 318 E C 1.945 178.750 176.600 0.343 0.000 0.985 318 E CA 1.290 57.950 56.400 0.433 0.000 0.801 318 E CB -0.191 29.680 29.700 0.285 0.000 0.750 318 E HN 0.277 nan 8.360 nan 0.000 0.452 319 Q N -0.441 119.618 119.800 0.432 0.000 2.167 319 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 319 Q C 2.115 178.469 176.000 0.589 0.000 0.970 319 Q CA 1.133 57.168 55.803 0.386 0.000 0.855 319 Q CB -0.499 28.408 28.738 0.281 0.000 0.911 319 Q HN 0.611 nan 8.270 nan 0.000 0.438 320 H N -0.001 119.472 119.070 0.671 0.000 2.321 320 H HA -0.076 4.480 4.556 0.000 0.000 0.300 320 H C 1.892 177.556 175.328 0.560 0.000 1.087 320 H CA 1.188 57.697 56.048 0.769 0.000 1.319 320 H CB 0.355 30.554 29.762 0.728 0.000 1.379 320 H HN 0.281 nan 8.280 nan 0.000 0.501 321 A N 0.863 124.040 122.820 0.596 0.000 1.930 321 A HA -0.148 4.172 4.320 0.000 0.000 0.217 321 A C 2.240 179.982 177.584 0.263 0.000 1.175 321 A CA 1.498 53.767 52.037 0.387 0.000 0.627 321 A CB -0.432 18.761 19.000 0.320 0.000 0.815 321 A HN 0.451 nan 8.150 nan 0.000 0.443 322 K N -1.271 119.135 120.400 0.010 0.000 2.002 322 K HA -0.192 4.128 4.320 0.000 0.000 0.209 322 K C 1.823 178.268 176.600 -0.258 0.000 1.048 322 K CA 1.817 57.887 56.287 -0.362 0.000 0.930 322 K CB -0.308 31.799 32.500 -0.655 0.000 0.714 322 K HN 0.654 nan 8.250 nan 0.000 0.438 323 W N -0.703 120.579 121.300 -0.030 0.000 2.494 323 W HA 0.021 4.681 4.660 0.000 0.000 0.286 323 W C 0.344 176.550 176.519 -0.522 0.000 1.218 323 W CA -0.068 57.067 57.345 -0.350 0.000 1.313 323 W CB 0.231 29.322 29.460 -0.615 0.000 1.105 323 W HN 0.001 nan 8.180 nan 0.000 0.561 324 Y N 0.826 121.412 120.300 0.477 0.000 2.495 324 Y HA 0.247 4.797 4.550 0.000 0.000 0.362 324 Y C -1.559 174.515 175.900 0.291 0.000 0.956 324 Y CA -2.148 56.177 58.100 0.375 0.000 1.127 324 Y CB 0.125 38.848 38.460 0.438 0.000 1.173 324 Y HN -0.190 nan 8.280 nan 0.000 0.639 325 P HA -0.130 nan 4.420 nan 0.000 0.225 325 P C 1.379 178.751 177.300 0.119 0.000 1.148 325 P CA 1.334 64.541 63.100 0.178 0.000 0.779 325 P CB 0.348 32.051 31.700 0.004 0.000 0.780 326 G N -0.582 108.310 108.800 0.154 0.000 2.985 326 G HA2 -0.072 3.888 3.960 0.000 0.000 0.209 326 G HA3 -0.072 3.888 3.960 0.000 0.000 0.209 326 G C 0.411 175.368 174.900 0.094 0.000 1.165 326 G CA -0.189 44.977 45.100 0.109 0.000 0.776 326 G HN 0.395 nan 8.290 nan 0.000 0.541 327 C N 1.842 121.219 119.300 0.128 0.000 2.633 327 C HA 0.306 4.766 4.460 0.000 0.000 0.415 327 C C 1.953 176.894 174.990 -0.081 0.000 1.393 327 C CA -0.615 58.440 59.018 0.062 0.000 1.700 327 C CB 0.321 28.138 27.740 0.129 0.000 2.541 327 C HN 0.364 nan 8.230 nan 0.000 0.603 328 K N 3.931 124.224 120.400 -0.178 0.000 2.148 328 K HA -0.129 4.192 4.320 0.000 0.000 0.204 328 K C 1.489 177.861 176.600 -0.379 0.000 1.050 328 K CA 1.591 57.706 56.287 -0.286 0.000 0.942 328 K CB -0.561 31.767 32.500 -0.286 0.000 0.724 328 K HN 0.961 nan 8.250 nan 0.000 0.446 329 Y N 1.848 121.747 120.300 -0.668 0.000 2.163 329 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 329 Y C 2.160 177.972 175.900 -0.147 0.000 1.136 329 Y CA 1.005 58.884 58.100 -0.368 0.000 1.147 329 Y CB -0.447 37.842 38.460 -0.285 0.000 0.987 329 Y HN -0.036 nan 8.280 nan 0.000 0.509 330 L N 0.066 121.157 121.223 -0.219 0.000 2.012 330 L HA -0.179 4.161 4.340 0.000 0.000 0.210 330 L C 2.289 178.963 176.870 -0.325 0.000 1.073 330 L CA 2.032 56.715 54.840 -0.262 0.000 0.748 330 L CB -1.303 40.631 42.059 -0.209 0.000 0.891 330 L HN 0.409 nan 8.230 nan 0.000 0.431 331 L N 0.491 121.555 121.223 -0.264 0.000 1.989 331 L HA -0.235 4.105 4.340 0.000 0.000 0.211 331 L C 2.597 179.293 176.870 -0.290 0.000 1.071 331 L CA 2.433 57.096 54.840 -0.295 0.000 0.749 331 L CB -1.159 40.725 42.059 -0.290 0.000 0.890 331 L HN 0.681 nan 8.230 nan 0.000 0.431 332 E N -1.580 118.466 120.200 -0.256 0.000 2.110 332 E HA -0.223 4.127 4.350 0.000 0.000 0.193 332 E C 1.677 178.119 176.600 -0.264 0.000 0.988 332 E CA 1.335 57.613 56.400 -0.204 0.000 0.804 332 E CB -0.459 29.171 29.700 -0.116 0.000 0.745 332 E HN 0.545 nan 8.360 nan 0.000 0.458 333 E N 0.810 120.759 120.200 -0.418 0.000 2.086 333 E HA -0.021 4.329 4.350 0.000 0.000 0.190 333 E C 1.935 178.190 176.600 -0.575 0.000 0.975 333 E CA 0.838 56.944 56.400 -0.490 0.000 0.813 333 E CB 0.091 29.398 29.700 -0.655 0.000 0.768 333 E HN 0.205 nan 8.360 nan 0.000 0.457 334 K N -0.246 119.745 120.400 -0.681 0.000 2.276 334 K HA 0.214 4.535 4.320 0.000 0.000 0.198 334 K C 1.027 177.420 176.600 -0.344 0.000 1.052 334 K CA 0.772 56.640 56.287 -0.699 0.000 0.984 334 K CB 0.517 32.403 32.500 -1.025 0.000 0.836 334 K HN 0.174 nan 8.250 nan 0.000 0.490 335 G N 1.357 109.999 108.800 -0.263 0.000 2.699 335 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 335 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 335 G C 0.232 175.079 174.900 -0.089 0.000 1.301 335 G CA -0.224 44.781 45.100 -0.158 0.000 0.816 335 G HN 0.202 nan 8.290 nan 0.000 0.595 336 H N 0.697 119.757 119.070 -0.017 0.000 2.352 336 H HA -0.075 4.481 4.556 0.000 0.000 0.299 336 H C 2.604 177.940 175.328 0.013 0.000 1.097 336 H CA 2.136 58.183 56.048 -0.001 0.000 1.311 336 H CB 0.132 29.886 29.762 -0.012 0.000 1.377 336 H HN 0.763 nan 8.280 nan 0.000 0.504 337 E N -0.162 120.120 120.200 0.137 0.000 2.077 337 E HA -0.207 4.143 4.350 0.000 0.000 0.193 337 E C 2.104 178.743 176.600 0.066 0.000 0.989 337 E CA 0.883 57.330 56.400 0.079 0.000 0.800 337 E CB -0.335 29.396 29.700 0.053 0.000 0.746 337 E HN 0.447 nan 8.360 nan 0.000 0.452 338 Y N 1.812 122.088 120.300 -0.040 0.000 2.128 338 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 338 Y C 2.058 177.946 175.900 -0.021 0.000 1.154 338 Y CA 1.586 59.649 58.100 -0.062 0.000 1.149 338 Y CB -0.208 38.168 38.460 -0.140 0.000 0.976 338 Y HN -0.084 nan 8.280 nan 0.000 0.505 339 I N 0.412 121.022 120.570 0.068 0.000 2.226 339 I HA -0.359 3.811 4.170 0.000 0.000 0.245 339 I C 2.076 178.237 176.117 0.072 0.000 1.100 339 I CA 1.461 62.798 61.300 0.062 0.000 1.374 339 I CB -0.592 37.480 38.000 0.119 0.000 1.057 339 I HN 0.335 nan 8.210 nan 0.000 0.413 340 N N 1.154 119.888 118.700 0.056 0.000 2.120 340 N HA -0.155 4.585 4.740 0.000 0.000 0.188 340 N C 1.575 177.082 175.510 -0.004 0.000 1.024 340 N CA 1.252 54.331 53.050 0.049 0.000 0.852 340 N CB -0.530 37.979 38.487 0.036 0.000 1.003 340 N HN 0.409 nan 8.380 nan 0.000 0.424 341 N N 1.420 120.073 118.700 -0.078 0.000 2.120 341 N HA -0.071 4.669 4.740 0.000 0.000 0.188 341 N C 1.772 177.172 175.510 -0.183 0.000 1.024 341 N CA 0.503 53.479 53.050 -0.122 0.000 0.852 341 N CB -0.281 38.119 38.487 -0.145 0.000 1.003 341 N HN 0.208 nan 8.380 nan 0.000 0.424 342 I N 1.171 121.563 120.570 -0.297 0.000 2.208 342 I HA -0.229 3.941 4.170 0.000 0.000 0.245 342 I C 1.346 177.238 176.117 -0.375 0.000 1.097 342 I CA 1.407 62.481 61.300 -0.376 0.000 1.363 342 I CB -1.105 36.612 38.000 -0.472 0.000 1.051 342 I HN 0.278 nan 8.210 nan 0.000 0.413 343 H N 1.292 120.275 119.070 -0.145 0.000 2.538 343 H HA 0.255 4.811 4.556 0.000 0.000 0.286 343 H C 0.731 176.004 175.328 -0.093 0.000 1.035 343 H CA -0.215 55.763 56.048 -0.117 0.000 1.169 343 H CB 0.096 29.802 29.762 -0.094 0.000 1.417 343 H HN 0.250 nan 8.280 nan 0.000 0.567 344 L N 2.089 123.294 121.223 -0.031 0.000 3.854 344 L HA -0.273 4.067 4.340 0.000 0.000 0.460 344 L C 0.310 177.176 176.870 -0.006 0.000 1.228 344 L CA 0.924 55.745 54.840 -0.031 0.000 0.760 344 L CB -2.093 39.941 42.059 -0.042 0.000 1.597 344 L HN 0.449 nan 8.230 nan 0.000 0.852 345 T N -3.327 111.231 114.554 0.006 0.000 2.645 345 T HA 0.858 5.208 4.350 0.000 0.000 0.300 345 T C -0.438 174.260 174.700 -0.003 0.000 1.210 345 T CA -1.193 60.908 62.100 0.002 0.000 1.034 345 T CB 2.652 71.523 68.868 0.007 0.000 1.537 345 T HN 0.279 nan 8.240 nan 0.000 0.492 346 R N -0.587 119.907 120.500 -0.010 0.000 2.680 346 R HA 0.806 5.146 4.340 0.000 0.000 0.269 346 R C -1.375 174.909 176.300 -0.027 0.000 1.026 346 R CA -0.809 55.282 56.100 -0.015 0.000 0.889 346 R CB 2.538 32.827 30.300 -0.018 0.000 1.241 346 R HN 0.817 nan 8.270 nan 0.000 0.463 347 S N 0.561 116.236 115.700 -0.041 0.000 2.705 347 S HA 0.536 5.006 4.470 0.000 0.000 0.280 347 S C -0.681 173.865 174.600 -0.090 0.000 1.174 347 S CA -0.931 57.233 58.200 -0.060 0.000 0.823 347 S CB 1.053 64.217 63.200 -0.060 0.000 1.162 347 S HN 0.338 nan 8.310 nan 0.000 0.487 348 L N 1.258 122.424 121.223 -0.096 0.000 2.476 348 L HA 0.317 4.657 4.340 0.000 0.000 0.264 348 L C 0.715 177.474 176.870 -0.185 0.000 1.224 348 L CA -0.259 54.517 54.840 -0.107 0.000 0.821 348 L CB -0.004 42.008 42.059 -0.079 0.000 1.101 348 L HN 0.631 nan 8.230 nan 0.000 0.488 349 E N 0.957 121.058 120.200 -0.166 0.000 2.357 349 E HA 0.098 4.448 4.350 0.000 0.000 0.194 349 E C 0.734 177.202 176.600 -0.219 0.000 1.177 349 E CA 0.232 56.499 56.400 -0.222 0.000 0.998 349 E CB -0.171 29.459 29.700 -0.118 0.000 1.106 349 E HN 0.752 nan 8.360 nan 0.000 0.470 350 G N -0.855 107.823 108.800 -0.204 0.000 5.542 350 G HA2 0.458 4.418 3.960 0.000 0.000 0.207 350 G HA3 0.458 4.418 3.960 0.000 0.000 0.207 350 G C -0.440 174.417 174.900 -0.072 0.000 0.764 350 G CA 0.094 45.130 45.100 -0.106 0.000 0.692 350 G HN 0.211 nan 8.290 nan 0.000 0.330 351 A N 0.474 123.225 122.820 -0.115 0.000 2.374 351 A HA 0.810 5.131 4.320 0.000 0.000 0.305 351 A C -0.989 176.610 177.584 0.024 0.000 1.053 351 A CA -0.491 51.522 52.037 -0.039 0.000 0.726 351 A CB 1.594 20.562 19.000 -0.054 0.000 1.229 351 A HN 0.207 nan 8.150 nan 0.000 0.431 352 L N 1.609 122.866 121.223 0.058 0.000 2.395 352 L HA 0.324 4.664 4.340 0.000 0.000 0.269 352 L C 0.356 177.231 176.870 0.009 0.000 1.133 352 L CA 0.035 54.920 54.840 0.075 0.000 0.812 352 L CB 1.447 43.540 42.059 0.057 0.000 1.125 352 L HN 0.442 nan 8.230 nan 0.000 0.452 353 V N 3.605 123.502 119.914 -0.028 0.000 2.352 353 V HA 0.116 4.236 4.120 0.000 0.000 0.253 353 V C 0.677 176.680 176.094 -0.152 0.000 1.083 353 V CA -0.094 62.130 62.300 -0.128 0.000 0.993 353 V CB -0.332 31.333 31.823 -0.263 0.000 1.111 353 V HN 0.941 nan 8.190 nan 0.000 0.490 354 Q N 2.098 121.845 119.800 -0.089 0.000 2.164 354 Q HA 0.103 4.443 4.340 0.000 0.000 0.226 354 Q C 1.059 177.030 176.000 -0.049 0.000 0.813 354 Q CA 0.411 56.179 55.803 -0.059 0.000 0.978 354 Q CB 0.522 29.251 28.738 -0.015 0.000 1.149 354 Q HN 0.728 nan 8.270 nan 0.000 0.489 355 T N -3.504 111.013 114.554 -0.061 0.000 3.003 355 T HA 0.190 4.540 4.350 0.000 0.000 0.261 355 T C 0.495 175.170 174.700 -0.041 0.000 1.003 355 T CA 0.508 62.584 62.100 -0.039 0.000 0.917 355 T CB 1.087 69.938 68.868 -0.029 0.000 1.084 355 T HN 0.125 nan 8.240 nan 0.000 0.522 356 T N 0.000 114.514 114.554 -0.066 0.000 3.816 356 T HA 0.000 4.350 4.350 0.000 0.000 0.228 356 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 356 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658