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 1u3y_1_A DATA FIRST_RESID 247 DATA SEQUENCE NLKIVRMDRT AGCVTGGEEI ILLCDKVQKD DIQIRFYEXX XXXXVWEGFG DATA SEQUENCE DFSPTDVHRQ FAICFKTPKY KDVNITKPAS VFVQLRRKSD LETSEPKPFL DATA SEQUENCE YYPE 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 247 N HA 0.000 nan 4.740 nan 0.000 0.220 247 N C 0.000 175.514 175.510 0.007 0.000 1.280 247 N CA 0.000 53.051 53.050 0.002 0.000 0.885 247 N CB 0.000 38.488 38.487 0.001 0.000 1.341 248 L N 1.775 123.000 121.223 0.003 0.000 2.371 248 L HA 0.439 4.780 4.340 0.001 0.000 0.272 248 L C 0.183 177.060 176.870 0.011 0.000 1.124 248 L CA 0.128 54.971 54.840 0.004 0.000 0.816 248 L CB 0.852 42.909 42.059 -0.003 0.000 1.129 248 L HN 0.435 nan 8.230 nan 0.000 0.448 249 K N 3.376 123.787 120.400 0.018 0.000 2.565 249 K HA 0.450 4.771 4.320 0.001 0.000 0.251 249 K C -1.362 175.255 176.600 0.028 0.000 0.956 249 K CA -0.544 55.758 56.287 0.025 0.000 0.809 249 K CB 1.694 34.215 32.500 0.035 0.000 1.267 249 K HN 0.473 nan 8.250 nan 0.000 0.438 250 I N 5.183 125.766 120.570 0.022 0.000 2.322 250 I HA 0.052 4.223 4.170 0.001 0.000 0.292 250 I C 1.118 177.258 176.117 0.039 0.000 1.060 250 I CA -0.395 60.921 61.300 0.026 0.000 1.309 250 I CB 1.327 39.335 38.000 0.013 0.000 1.415 250 I HN 0.465 nan 8.210 nan 0.000 0.492 251 V N 5.869 125.812 119.914 0.049 0.000 2.599 251 V HA 0.087 4.207 4.120 0.001 0.000 0.245 251 V C 0.886 177.007 176.094 0.045 0.000 1.046 251 V CA 1.007 63.335 62.300 0.047 0.000 1.065 251 V CB -0.267 31.588 31.823 0.053 0.000 0.703 251 V HN 0.762 nan 8.190 nan 0.000 0.464 252 R N -0.932 119.601 120.500 0.054 0.000 2.664 252 R HA 0.593 4.934 4.340 0.001 0.000 0.266 252 R C -1.808 174.537 176.300 0.073 0.000 1.046 252 R CA -0.474 55.660 56.100 0.055 0.000 0.885 252 R CB 1.721 32.049 30.300 0.046 0.000 1.254 252 R HN 0.172 nan 8.270 nan 0.000 0.465 253 M N 2.319 121.967 119.600 0.080 0.000 2.457 253 M HA 0.230 4.711 4.480 0.001 0.000 0.300 253 M C -0.107 176.243 176.300 0.083 0.000 1.141 253 M CA -0.752 54.613 55.300 0.109 0.000 0.901 253 M CB 2.150 34.843 32.600 0.156 0.000 1.687 253 M HN 0.719 nan 8.290 nan 0.000 0.449 254 D N 0.569 121.011 120.400 0.070 0.000 2.317 254 D HA -0.011 4.630 4.640 0.001 0.000 0.211 254 D C 0.092 176.420 176.300 0.046 0.000 0.966 254 D CA 0.899 54.925 54.000 0.043 0.000 0.876 254 D CB 0.370 41.184 40.800 0.023 0.000 0.927 254 D HN 0.217 nan 8.370 nan 0.000 0.519 255 R N -0.412 120.137 120.500 0.082 0.000 2.621 255 R HA 0.364 4.705 4.340 0.001 0.000 0.284 255 R C -0.196 176.197 176.300 0.155 0.000 0.998 255 R CA -0.133 56.020 56.100 0.089 0.000 0.895 255 R CB 1.772 32.133 30.300 0.103 0.000 1.195 255 R HN 0.134 nan 8.270 nan 0.000 0.450 256 T N -1.785 112.781 114.554 0.021 0.000 3.228 256 T HA 0.582 4.932 4.350 0.001 0.000 0.278 256 T C 0.209 174.511 174.700 -0.664 0.000 1.014 256 T CA -0.295 61.769 62.100 -0.061 0.000 0.904 256 T CB 0.481 69.329 68.868 -0.034 0.000 1.110 256 T HN 0.537 nan 8.240 nan 0.000 0.541 257 A N -0.252 122.150 122.820 -0.696 0.000 2.594 257 A HA 0.999 5.320 4.320 0.001 0.000 0.291 257 A C -0.255 177.038 177.584 -0.484 0.000 1.105 257 A CA -0.545 50.922 52.037 -0.949 0.000 0.694 257 A CB 1.506 20.328 19.000 -0.298 0.000 1.291 257 A HN 0.854 nan 8.150 nan 0.000 0.410 258 G N -1.283 107.224 108.800 -0.487 0.000 2.601 258 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 258 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 258 G C -0.948 173.409 174.900 -0.906 0.000 1.456 258 G CA 0.033 44.946 45.100 -0.312 0.000 0.804 258 G HN 1.548 nan 8.290 nan 0.000 0.499 259 C N 1.103 119.936 119.300 -0.778 0.000 2.601 259 C HA 0.400 4.860 4.460 0.001 0.000 0.409 259 C C 2.435 177.367 174.990 -0.097 0.000 1.293 259 C CA 0.136 58.757 59.018 -0.662 0.000 2.101 259 C CB 0.108 27.724 27.740 -0.206 0.000 2.639 259 C HN 1.196 nan 8.230 nan 0.000 0.592 260 V N 3.437 123.309 119.914 -0.070 0.000 2.688 260 V HA -0.127 3.994 4.120 0.001 0.000 0.256 260 V C 1.905 177.970 176.094 -0.049 0.000 1.084 260 V CA 2.546 64.802 62.300 -0.073 0.000 1.103 260 V CB -1.935 29.846 31.823 -0.069 0.000 0.688 260 V HN 1.026 nan 8.190 nan 0.000 0.480 261 T N -2.401 112.147 114.554 -0.010 0.000 3.035 261 T HA 0.392 4.743 4.350 0.001 0.000 0.268 261 T C 1.318 176.034 174.700 0.027 0.000 1.109 261 T CA 0.803 62.905 62.100 0.003 0.000 1.119 261 T CB -0.627 68.248 68.868 0.012 0.000 0.900 261 T HN 1.769 nan 8.240 nan 0.000 0.503 262 G N 0.520 109.359 108.800 0.064 0.000 2.741 262 G HA2 0.287 4.248 3.960 0.001 0.000 0.222 262 G HA3 0.287 4.248 3.960 0.001 0.000 0.222 262 G C 0.661 175.592 174.900 0.052 0.000 1.364 262 G CA -0.007 45.142 45.100 0.082 0.000 0.866 262 G HN 1.660 nan 8.290 nan 0.000 0.555 263 G N -1.341 107.488 108.800 0.047 0.000 2.148 263 G HA2 -0.135 3.826 3.960 0.001 0.000 0.254 263 G HA3 -0.135 3.826 3.960 0.001 0.000 0.254 263 G C 0.154 175.066 174.900 0.021 0.000 0.981 263 G CA 1.460 46.583 45.100 0.039 0.000 0.670 263 G HN 1.216 nan 8.290 nan 0.000 0.528 264 E N 0.818 121.023 120.200 0.008 0.000 2.216 264 E HA 0.375 4.726 4.350 0.001 0.000 0.279 264 E C -0.029 176.521 176.600 -0.083 0.000 0.997 264 E CA -0.640 55.753 56.400 -0.011 0.000 0.817 264 E CB 1.009 30.720 29.700 0.020 0.000 1.096 264 E HN 0.340 nan 8.360 nan 0.000 0.393 265 E N 2.765 122.912 120.200 -0.088 0.000 2.316 265 E HA 0.229 4.580 4.350 0.001 0.000 0.275 265 E C -0.191 176.270 176.600 -0.232 0.000 1.029 265 E CA 0.192 56.495 56.400 -0.161 0.000 0.871 265 E CB 1.019 30.669 29.700 -0.083 0.000 1.022 265 E HN 0.383 nan 8.360 nan 0.000 0.418 266 I N 3.479 123.767 120.570 -0.469 0.000 2.608 266 I HA 0.364 4.535 4.170 0.001 0.000 0.295 266 I C -0.098 175.841 176.117 -0.297 0.000 1.049 266 I CA -0.866 60.182 61.300 -0.420 0.000 1.063 266 I CB 1.808 39.426 38.000 -0.637 0.000 1.248 266 I HN 0.260 nan 8.210 nan 0.000 0.424 267 I N 6.296 126.821 120.570 -0.075 0.000 2.339 267 I HA 0.377 4.548 4.170 0.001 0.000 0.290 267 I C -0.611 175.571 176.117 0.109 0.000 0.994 267 I CA -0.529 60.788 61.300 0.029 0.000 1.191 267 I CB 1.700 39.711 38.000 0.018 0.000 1.343 267 I HN 0.337 nan 8.210 nan 0.000 0.458 268 L N 7.633 128.966 121.223 0.185 0.000 2.322 268 L HA 0.579 4.919 4.340 0.001 0.000 0.281 268 L C -1.104 175.832 176.870 0.109 0.000 1.014 268 L CA -0.533 54.410 54.840 0.172 0.000 0.815 268 L CB 1.329 43.526 42.059 0.231 0.000 1.247 268 L HN 0.513 nan 8.230 nan 0.000 0.421 269 L N 5.409 126.689 121.223 0.095 0.000 2.295 269 L HA 0.560 4.901 4.340 0.001 0.000 0.285 269 L C -0.446 176.480 176.870 0.093 0.000 1.035 269 L CA -0.694 54.206 54.840 0.100 0.000 0.806 269 L CB 1.369 43.480 42.059 0.085 0.000 1.214 269 L HN 0.778 nan 8.230 nan 0.000 0.426 270 C N -0.840 118.533 119.300 0.122 0.000 3.080 270 C HA 0.608 5.069 4.460 0.001 0.000 0.307 270 C C -0.162 174.943 174.990 0.191 0.000 1.311 270 C CA -1.133 57.946 59.018 0.102 0.000 1.533 270 C CB 1.784 29.549 27.740 0.041 0.000 1.970 270 C HN 0.652 nan 8.230 nan 0.000 0.467 271 D N 0.484 120.976 120.400 0.153 0.000 2.393 271 D HA 0.177 4.818 4.640 0.001 0.000 0.246 271 D C -0.154 176.194 176.300 0.081 0.000 1.275 271 D CA 0.020 54.154 54.000 0.223 0.000 0.979 271 D CB 0.500 41.385 40.800 0.143 0.000 1.101 271 D HN 0.651 nan 8.370 nan 0.000 0.505 272 K N 0.559 120.949 120.400 -0.016 0.000 2.447 272 K HA 0.180 4.500 4.320 0.001 0.000 0.281 272 K C -0.391 176.058 176.600 -0.252 0.000 1.031 272 K CA -0.214 55.802 56.287 -0.453 0.000 1.019 272 K CB 0.176 32.431 32.500 -0.410 0.000 0.918 272 K HN 0.255 nan 8.250 nan 0.000 0.476 273 V N 0.884 120.632 119.914 -0.278 0.000 3.113 273 V HA 0.447 4.567 4.120 0.001 0.000 0.316 273 V C -1.026 174.980 176.094 -0.146 0.000 1.125 273 V CA -1.119 61.090 62.300 -0.151 0.000 1.026 273 V CB 1.958 33.729 31.823 -0.087 0.000 1.080 273 V HN 0.619 nan 8.190 nan 0.000 0.444 274 Q N 1.663 121.415 119.800 -0.080 0.000 2.278 274 Q HA 0.306 4.646 4.340 0.001 0.000 0.257 274 Q C 0.862 176.854 176.000 -0.015 0.000 0.928 274 Q CA -0.304 55.465 55.803 -0.056 0.000 0.932 274 Q CB 1.800 30.514 28.738 -0.041 0.000 1.221 274 Q HN 1.013 nan 8.270 nan 0.000 0.434 275 K N 1.220 121.618 120.400 -0.004 0.000 2.209 275 K HA -0.132 4.189 4.320 0.001 0.000 0.204 275 K C 0.014 176.654 176.600 0.066 0.000 1.048 275 K CA 1.439 57.758 56.287 0.052 0.000 0.940 275 K CB 0.321 32.851 32.500 0.051 0.000 0.729 275 K HN 0.315 nan 8.250 nan 0.000 0.451 276 D N 0.623 121.036 120.400 0.021 0.000 2.339 276 D HA -0.016 4.624 4.640 0.001 0.000 0.217 276 D C -0.144 176.149 176.300 -0.011 0.000 1.050 276 D CA 0.546 54.546 54.000 0.000 0.000 0.856 276 D CB 0.387 41.180 40.800 -0.012 0.000 0.922 276 D HN 0.240 nan 8.370 nan 0.000 0.518 277 D N 0.575 120.976 120.400 0.002 0.000 2.945 277 D HA 0.202 4.842 4.640 0.001 0.000 0.366 277 D C -1.210 175.098 176.300 0.013 0.000 1.352 277 D CA -0.371 53.625 54.000 -0.008 0.000 0.810 277 D CB 0.121 40.911 40.800 -0.017 0.000 1.170 277 D HN -0.083 nan 8.370 nan 0.000 0.461 278 I N 1.168 121.769 120.570 0.051 0.000 2.692 278 I HA 0.369 4.540 4.170 0.001 0.000 0.293 278 I C -1.607 174.623 176.117 0.189 0.000 1.200 278 I CA -0.361 61.003 61.300 0.107 0.000 1.036 278 I CB 1.706 39.776 38.000 0.117 0.000 1.258 278 I HN 0.055 nan 8.210 nan 0.000 0.421 279 Q N 6.448 126.357 119.800 0.180 0.000 2.484 279 Q HA 0.761 5.102 4.340 0.001 0.000 0.285 279 Q C -1.484 174.665 176.000 0.247 0.000 1.097 279 Q CA -0.998 54.959 55.803 0.256 0.000 0.802 279 Q CB 2.730 31.557 28.738 0.148 0.000 1.444 279 Q HN 0.551 nan 8.270 nan 0.000 0.429 280 I N 1.167 121.915 120.570 0.297 0.000 2.411 280 I HA 0.425 4.595 4.170 0.001 0.000 0.284 280 I C -0.672 175.526 176.117 0.136 0.000 1.012 280 I CA -0.530 60.799 61.300 0.049 0.000 1.119 280 I CB 1.655 39.475 38.000 -0.299 0.000 1.261 280 I HN 0.484 nan 8.210 nan 0.000 0.448 281 R N 6.109 126.614 120.500 0.010 0.000 2.295 281 R HA 0.531 4.872 4.340 0.001 0.000 0.324 281 R C -1.529 174.708 176.300 -0.105 0.000 0.968 281 R CA -0.488 55.522 56.100 -0.151 0.000 0.837 281 R CB 0.899 31.149 30.300 -0.084 0.000 1.133 281 R HN 0.293 nan 8.270 nan 0.000 0.450 282 F N 5.382 125.176 119.950 -0.260 0.000 2.408 282 F HA 0.367 4.894 4.527 0.001 0.000 0.344 282 F C -0.198 175.551 175.800 -0.085 0.000 1.112 282 F CA -0.215 57.735 58.000 -0.084 0.000 1.096 282 F CB 1.065 40.096 39.000 0.051 0.000 1.129 282 F HN 0.446 nan 8.300 nan 0.000 0.486 283 Y N -0.092 120.339 120.300 0.217 0.000 2.638 283 Y HA 0.765 5.316 4.550 0.001 0.000 0.335 283 Y C -1.189 175.009 175.900 0.498 0.000 1.155 283 Y CA -1.352 56.872 58.100 0.207 0.000 1.046 283 Y CB 1.441 39.915 38.460 0.023 0.000 1.303 283 Y HN 0.617 nan 8.280 nan 0.000 0.460 292 W N 5.732 127.096 121.300 0.108 0.000 2.261 292 W HA 0.689 5.350 4.660 0.001 0.000 0.323 292 W C 0.248 176.839 176.519 0.119 0.000 1.243 292 W CA 0.231 57.622 57.345 0.077 0.000 1.210 292 W CB 0.944 30.428 29.460 0.041 0.000 1.149 292 W HN 0.761 nan 8.180 nan 0.000 0.562 293 E N 4.507 124.052 120.200 -1.091 0.000 2.356 293 E HA 0.781 5.132 4.350 0.001 0.000 0.275 293 E C -0.839 174.826 176.600 -1.558 0.000 0.904 293 E CA -1.288 54.379 56.400 -1.223 0.000 0.757 293 E CB 1.697 31.049 29.700 -0.580 0.000 1.232 293 E HN 0.633 nan 8.360 nan 0.000 0.442 294 G N 1.160 109.139 108.800 -1.368 0.000 2.660 294 G HA2 0.644 4.605 3.960 0.001 0.000 0.294 294 G HA3 0.644 4.605 3.960 0.001 0.000 0.294 294 G C -1.768 172.766 174.900 -0.610 0.000 1.369 294 G CA -0.831 43.852 45.100 -0.695 0.000 0.912 294 G HN 0.313 nan 8.290 nan 0.000 0.479 295 F N 0.187 120.138 119.950 0.002 0.000 2.520 295 F HA 0.581 5.108 4.527 0.001 0.000 0.322 295 F C 0.993 176.877 175.800 0.140 0.000 1.103 295 F CA -0.607 57.448 58.000 0.091 0.000 0.926 295 F CB 2.312 41.321 39.000 0.014 0.000 1.154 295 F HN 0.690 nan 8.300 nan 0.000 0.453 296 G N 1.129 110.176 108.800 0.411 0.000 2.321 296 G HA2 0.136 4.097 3.960 0.001 0.000 0.237 296 G HA3 0.136 4.097 3.960 0.001 0.000 0.237 296 G C -0.869 174.310 174.900 0.466 0.000 1.282 296 G CA -0.203 45.177 45.100 0.467 0.000 0.886 296 G HN 0.628 nan 8.290 nan 0.000 0.528 297 D N 1.801 122.476 120.400 0.458 0.000 2.396 297 D HA 0.525 5.166 4.640 0.001 0.000 0.225 297 D C -0.275 176.276 176.300 0.418 0.000 1.121 297 D CA -0.422 53.750 54.000 0.286 0.000 0.853 297 D CB 0.001 40.919 40.800 0.196 0.000 1.043 297 D HN 0.290 nan 8.370 nan 0.000 0.500 298 F N 0.746 120.787 119.950 0.151 0.000 2.741 298 F HA 0.591 5.118 4.527 0.001 0.000 0.311 298 F C -1.124 174.726 175.800 0.082 0.000 1.149 298 F CA -1.147 56.936 58.000 0.138 0.000 0.930 298 F CB 0.518 39.634 39.000 0.194 0.000 1.312 298 F HN 0.124 nan 8.300 nan 0.000 0.450 299 S N -0.272 115.530 115.700 0.170 0.000 2.689 299 S HA 0.695 5.165 4.470 0.001 0.000 0.306 299 S C -2.572 172.153 174.600 0.208 0.000 1.104 299 S CA -1.686 56.538 58.200 0.040 0.000 0.973 299 S CB 2.181 65.410 63.200 0.048 0.000 1.121 299 S HN 0.470 nan 8.310 nan 0.000 0.523 300 P HA -0.086 nan 4.420 nan 0.000 0.218 300 P C 1.554 178.943 177.300 0.149 0.000 1.148 300 P CA 1.871 65.058 63.100 0.146 0.000 0.822 300 P CB -0.441 31.296 31.700 0.062 0.000 0.784 301 T N -4.326 110.302 114.554 0.124 0.000 3.007 301 T HA -0.101 4.250 4.350 0.001 0.000 0.270 301 T C 1.213 175.998 174.700 0.143 0.000 1.107 301 T CA 1.039 63.207 62.100 0.113 0.000 1.118 301 T CB -0.776 68.144 68.868 0.086 0.000 0.889 301 T HN 0.069 nan 8.240 nan 0.000 0.506 302 D N 1.156 121.675 120.400 0.198 0.000 2.349 302 D HA 0.119 4.760 4.640 0.001 0.000 0.224 302 D C 0.176 176.569 176.300 0.155 0.000 1.029 302 D CA 0.157 54.274 54.000 0.196 0.000 0.879 302 D CB 0.212 41.180 40.800 0.281 0.000 0.906 302 D HN 0.329 nan 8.370 nan 0.000 0.528 303 V N 1.616 121.626 119.914 0.161 0.000 2.432 303 V HA 0.032 4.153 4.120 0.001 0.000 0.271 303 V C -0.006 176.165 176.094 0.127 0.000 1.046 303 V CA -0.563 61.797 62.300 0.101 0.000 0.945 303 V CB 0.834 32.712 31.823 0.093 0.000 0.992 303 V HN 0.097 nan 8.190 nan 0.000 0.471 304 H N 6.839 125.933 119.070 0.040 0.000 2.741 304 H HA 0.380 4.936 4.556 0.001 0.000 0.282 304 H C 0.781 176.155 175.328 0.077 0.000 1.122 304 H CA -0.522 55.562 56.048 0.059 0.000 1.293 304 H CB -0.038 29.763 29.762 0.065 0.000 1.415 304 H HN 0.520 nan 8.280 nan 0.000 0.472 305 R N 4.083 124.424 120.500 -0.265 0.000 3.627 305 R HA -0.285 4.056 4.340 0.001 0.000 0.281 305 R C 0.155 176.356 176.300 -0.165 0.000 1.140 305 R CA 1.167 57.124 56.100 -0.239 0.000 0.761 305 R CB -2.401 27.670 30.300 -0.381 0.000 1.181 305 R HN 1.067 nan 8.270 nan 0.000 0.472 306 Q N -3.341 116.342 119.800 -0.195 0.000 2.362 306 Q HA -0.255 4.086 4.340 0.001 0.000 0.220 306 Q C 0.050 175.733 176.000 -0.528 0.000 0.713 306 Q CA 1.782 57.367 55.803 -0.363 0.000 1.345 306 Q CB -1.330 27.106 28.738 -0.505 0.000 1.570 306 Q HN 0.435 nan 8.270 nan 0.000 0.701 307 F N -1.319 118.604 119.950 -0.045 0.000 2.798 307 F HA 0.557 5.084 4.527 0.001 0.000 0.328 307 F C 0.629 176.445 175.800 0.027 0.000 1.098 307 F CA 0.436 58.428 58.000 -0.013 0.000 1.172 307 F CB 1.431 40.417 39.000 -0.023 0.000 1.072 307 F HN 0.123 nan 8.300 nan 0.000 0.555 308 A N 0.389 123.321 122.820 0.186 0.000 2.606 308 A HA 0.823 5.144 4.320 0.001 0.000 0.293 308 A C -1.425 176.210 177.584 0.085 0.000 1.082 308 A CA -0.459 51.672 52.037 0.157 0.000 0.685 308 A CB 1.336 20.468 19.000 0.220 0.000 1.284 308 A HN 0.066 nan 8.150 nan 0.000 0.408 309 I N 0.516 121.106 120.570 0.033 0.000 2.512 309 I HA 0.320 4.491 4.170 0.001 0.000 0.287 309 I C -0.930 175.225 176.117 0.063 0.000 1.069 309 I CA -0.442 60.815 61.300 -0.071 0.000 1.056 309 I CB 1.927 39.713 38.000 -0.357 0.000 1.229 309 I HN 0.582 nan 8.210 nan 0.000 0.429 310 C N 6.792 126.128 119.300 0.060 0.000 2.285 310 C HA 0.731 5.192 4.460 0.001 0.000 0.335 310 C C -0.112 174.987 174.990 0.180 0.000 1.267 310 C CA -0.485 58.587 59.018 0.090 0.000 1.762 310 C CB -0.820 26.954 27.740 0.057 0.000 2.365 310 C HN 0.642 nan 8.230 nan 0.000 0.527 311 F N 0.596 120.555 119.950 0.015 0.000 2.685 311 F HA 0.752 5.279 4.527 0.001 0.000 0.315 311 F C -1.022 174.852 175.800 0.124 0.000 1.126 311 F CA -1.428 56.644 58.000 0.118 0.000 0.950 311 F CB 1.046 40.119 39.000 0.122 0.000 1.360 311 F HN 0.255 nan 8.300 nan 0.000 0.469 312 K N 1.210 121.732 120.400 0.203 0.000 2.207 312 K HA 0.476 4.796 4.320 0.001 0.000 0.255 312 K C -0.668 176.056 176.600 0.207 0.000 0.941 312 K CA -0.882 55.438 56.287 0.056 0.000 0.825 312 K CB 2.041 34.593 32.500 0.087 0.000 1.119 312 K HN 0.884 nan 8.250 nan 0.000 0.430 313 T N 0.554 115.130 114.554 0.038 0.000 2.926 313 T HA 0.165 4.516 4.350 0.001 0.000 0.307 313 T C -2.072 172.612 174.700 -0.027 0.000 1.059 313 T CA -1.335 60.742 62.100 -0.039 0.000 1.122 313 T CB 0.364 69.168 68.868 -0.105 0.000 0.972 313 T HN 0.299 nan 8.240 nan 0.000 0.545 314 P HA 0.220 nan 4.420 nan 0.000 0.277 314 P C -0.311 177.038 177.300 0.081 0.000 1.240 314 P CA -0.768 62.334 63.100 0.003 0.000 0.798 314 P CB 0.657 32.349 31.700 -0.012 0.000 0.979 315 K N 2.147 122.598 120.400 0.086 0.000 2.448 315 K HA -0.014 4.307 4.320 0.001 0.000 0.278 315 K C -0.308 176.296 176.600 0.007 0.000 1.009 315 K CA -0.183 56.126 56.287 0.036 0.000 0.995 315 K CB -0.060 32.457 32.500 0.029 0.000 0.917 315 K HN 0.356 nan 8.250 nan 0.000 0.481 316 Y N 3.518 123.519 120.300 -0.499 0.000 2.330 316 Y HA -0.014 4.536 4.550 0.001 0.000 0.341 316 Y C 1.245 176.767 175.900 -0.629 0.000 1.278 316 Y CA -0.035 57.501 58.100 -0.940 0.000 1.453 316 Y CB 0.921 38.517 38.460 -1.440 0.000 1.342 316 Y HN 0.711 nan 8.280 nan 0.000 0.590 317 K N 0.389 119.607 120.400 -1.970 0.000 2.209 317 K HA -0.094 4.227 4.320 0.001 0.000 0.204 317 K C -0.450 175.680 176.600 -0.783 0.000 1.048 317 K CA 1.774 57.324 56.287 -1.227 0.000 0.940 317 K CB 0.088 31.707 32.500 -1.470 0.000 0.729 317 K HN 0.469 nan 8.250 nan 0.000 0.451 318 D N 0.827 120.704 120.400 -0.872 0.000 2.402 318 D HA 0.033 4.674 4.640 0.001 0.000 0.252 318 D C 0.372 176.599 176.300 -0.123 0.000 1.294 318 D CA -0.727 53.061 54.000 -0.353 0.000 0.948 318 D CB 2.088 42.724 40.800 -0.273 0.000 1.202 318 D HN -0.020 nan 8.370 nan 0.000 0.561 319 V N 1.446 121.300 119.914 -0.099 0.000 3.573 319 V HA 0.223 4.344 4.120 0.001 0.000 0.270 319 V C 0.586 176.671 176.094 -0.015 0.000 1.221 319 V CA 0.391 62.666 62.300 -0.041 0.000 1.163 319 V CB -0.392 31.404 31.823 -0.045 0.000 0.847 319 V HN 0.382 nan 8.190 nan 0.000 0.468 320 N N 1.549 120.237 118.700 -0.019 0.000 2.214 320 N HA 0.313 5.054 4.740 0.001 0.000 0.214 320 N C 0.680 176.192 175.510 0.004 0.000 1.132 320 N CA 0.062 53.108 53.050 -0.008 0.000 0.856 320 N CB 0.634 39.111 38.487 -0.017 0.000 1.020 320 N HN 0.760 nan 8.380 nan 0.000 0.509 321 I N -0.516 120.066 120.570 0.020 0.000 2.948 321 I HA 0.005 4.176 4.170 0.001 0.000 0.290 321 I C 1.369 177.499 176.117 0.021 0.000 1.226 321 I CA 0.199 61.516 61.300 0.027 0.000 1.413 321 I CB 0.593 38.622 38.000 0.047 0.000 1.352 321 I HN -0.119 nan 8.210 nan 0.000 0.597 322 T N 0.625 115.188 114.554 0.016 0.000 3.010 322 T HA 0.279 4.630 4.350 0.001 0.000 0.257 322 T C 0.288 174.996 174.700 0.013 0.000 1.020 322 T CA -0.243 61.865 62.100 0.014 0.000 0.938 322 T CB -0.091 68.782 68.868 0.008 0.000 1.049 322 T HN 0.857 nan 8.240 nan 0.000 0.522 323 K N 0.312 120.718 120.400 0.011 0.000 2.509 323 K HA 0.705 5.026 4.320 0.001 0.000 0.266 323 K C -3.536 173.064 176.600 -0.000 0.000 0.987 323 K CA -2.512 53.778 56.287 0.005 0.000 0.868 323 K CB 0.793 33.291 32.500 -0.002 0.000 1.421 323 K HN -0.244 nan 8.250 nan 0.000 0.444 324 P HA 0.051 nan 4.420 nan 0.000 0.267 324 P C -1.238 176.024 177.300 -0.064 0.000 1.200 324 P CA -0.197 62.892 63.100 -0.018 0.000 0.772 324 P CB 0.696 32.386 31.700 -0.016 0.000 0.855 325 A N 2.160 124.903 122.820 -0.128 0.000 2.304 325 A HA 0.532 4.853 4.320 0.001 0.000 0.314 325 A C -0.236 177.260 177.584 -0.147 0.000 1.187 325 A CA -0.365 51.568 52.037 -0.174 0.000 0.810 325 A CB 0.591 19.334 19.000 -0.429 0.000 1.183 325 A HN 0.389 nan 8.150 nan 0.000 0.487 326 S N 1.293 116.927 115.700 -0.109 0.000 2.452 326 S HA 0.538 5.009 4.470 0.001 0.000 0.284 326 S C 0.407 174.912 174.600 -0.158 0.000 1.171 326 S CA -0.315 57.792 58.200 -0.155 0.000 1.064 326 S CB 0.818 63.911 63.200 -0.178 0.000 0.967 326 S HN 1.394 nan 8.310 nan 0.000 0.484 327 V N 0.784 120.601 119.914 -0.162 0.000 3.145 327 V HA 0.830 4.950 4.120 0.001 0.000 0.311 327 V C -1.243 174.546 176.094 -0.509 0.000 1.238 327 V CA -1.057 61.179 62.300 -0.108 0.000 1.066 327 V CB 1.141 33.170 31.823 0.344 0.000 1.144 327 V HN 0.588 nan 8.190 nan 0.000 0.465 328 F N -0.200 119.599 119.950 -0.252 0.000 2.556 328 F HA 0.840 5.367 4.527 0.001 0.000 0.327 328 F C -0.031 175.471 175.800 -0.496 0.000 1.059 328 F CA -0.772 56.968 58.000 -0.433 0.000 0.953 328 F CB 2.136 40.686 39.000 -0.750 0.000 1.227 328 F HN 0.520 nan 8.300 nan 0.000 0.478 329 V N 2.877 122.674 119.914 -0.196 0.000 2.656 329 V HA 0.629 4.750 4.120 0.001 0.000 0.307 329 V C -1.452 174.562 176.094 -0.134 0.000 1.051 329 V CA -0.205 61.835 62.300 -0.434 0.000 0.893 329 V CB 1.807 33.080 31.823 -0.915 0.000 0.999 329 V HN 0.875 nan 8.190 nan 0.000 0.426 330 Q N 5.397 125.152 119.800 -0.075 0.000 2.421 330 Q HA 0.659 5.000 4.340 0.001 0.000 0.280 330 Q C -1.689 174.282 176.000 -0.048 0.000 1.085 330 Q CA -1.011 54.793 55.803 0.002 0.000 0.807 330 Q CB 2.536 31.341 28.738 0.112 0.000 1.405 330 Q HN 0.661 nan 8.270 nan 0.000 0.419 331 L N 1.388 122.589 121.223 -0.036 0.000 2.417 331 L HA 0.524 4.865 4.340 0.001 0.000 0.268 331 L C 0.122 176.998 176.870 0.010 0.000 1.158 331 L CA -0.266 54.562 54.840 -0.020 0.000 0.819 331 L CB 0.656 42.702 42.059 -0.022 0.000 1.112 331 L HN 0.664 nan 8.230 nan 0.000 0.458 332 R N 1.869 122.391 120.500 0.036 0.000 2.564 332 R HA 0.346 4.687 4.340 0.001 0.000 0.284 332 R C -0.913 175.408 176.300 0.034 0.000 1.031 332 R CA -0.831 55.291 56.100 0.037 0.000 0.904 332 R CB 1.560 31.899 30.300 0.065 0.000 1.199 332 R HN 0.558 nan 8.270 nan 0.000 0.443 333 R N 2.918 123.424 120.500 0.011 0.000 2.389 333 R HA 0.097 4.438 4.340 0.001 0.000 0.295 333 R C 0.363 176.658 176.300 -0.008 0.000 1.075 333 R CA 0.142 56.243 56.100 0.002 0.000 1.005 333 R CB 0.804 31.098 30.300 -0.009 0.000 0.987 333 R HN 0.631 nan 8.270 nan 0.000 0.452 334 K N 1.058 121.447 120.400 -0.019 0.000 2.148 334 K HA -0.115 4.205 4.320 0.001 0.000 0.204 334 K C 1.913 178.489 176.600 -0.041 0.000 1.050 334 K CA 1.708 57.969 56.287 -0.042 0.000 0.942 334 K CB 0.158 32.619 32.500 -0.065 0.000 0.724 334 K HN 0.685 nan 8.250 nan 0.000 0.446 335 S N 1.644 117.324 115.700 -0.033 0.000 2.357 335 S HA -0.134 4.337 4.470 0.001 0.000 0.221 335 S C 1.448 176.031 174.600 -0.028 0.000 1.031 335 S CA 1.486 59.667 58.200 -0.032 0.000 0.982 335 S CB -0.192 62.992 63.200 -0.027 0.000 0.853 335 S HN 0.396 nan 8.310 nan 0.000 0.458 336 D N 0.499 120.884 120.400 -0.024 0.000 2.503 336 D HA 0.213 4.854 4.640 0.001 0.000 0.218 336 D C 0.748 177.034 176.300 -0.022 0.000 1.183 336 D CA -0.269 53.717 54.000 -0.023 0.000 0.827 336 D CB -0.648 40.140 40.800 -0.020 0.000 1.034 336 D HN 0.418 nan 8.370 nan 0.000 0.510 337 L N -0.507 120.703 121.223 -0.021 0.000 4.367 337 L HA -0.258 4.083 4.340 0.001 0.000 0.424 337 L C 0.137 176.994 176.870 -0.022 0.000 1.152 337 L CA 0.471 55.299 54.840 -0.020 0.000 0.974 337 L CB -1.799 40.245 42.059 -0.025 0.000 2.012 337 L HN 0.143 nan 8.230 nan 0.000 0.922 338 E N 1.492 121.681 120.200 -0.019 0.000 2.413 338 E HA 0.285 4.635 4.350 0.001 0.000 0.263 338 E C 0.526 177.116 176.600 -0.016 0.000 1.015 338 E CA 0.761 57.150 56.400 -0.019 0.000 0.916 338 E CB 0.739 30.429 29.700 -0.016 0.000 0.947 338 E HN 0.243 nan 8.360 nan 0.000 0.440 339 T N 0.693 115.234 114.554 -0.021 0.000 2.924 339 T HA 0.608 4.958 4.350 0.001 0.000 0.291 339 T C 0.009 174.702 174.700 -0.011 0.000 1.045 339 T CA -0.634 61.456 62.100 -0.018 0.000 1.015 339 T CB 1.305 70.153 68.868 -0.035 0.000 1.103 339 T HN 0.443 nan 8.240 nan 0.000 0.496 340 S N 1.074 116.772 115.700 -0.003 0.000 2.645 340 S HA 0.367 4.838 4.470 0.001 0.000 0.266 340 S C 0.022 174.626 174.600 0.006 0.000 1.258 340 S CA -0.853 57.348 58.200 0.002 0.000 0.990 340 S CB 0.115 63.317 63.200 0.004 0.000 0.967 340 S HN 0.750 nan 8.310 nan 0.000 0.556 341 E N 2.279 122.484 120.200 0.008 0.000 2.413 341 E HA 0.225 4.576 4.350 0.001 0.000 0.263 341 E C -2.065 174.554 176.600 0.031 0.000 1.015 341 E CA -1.436 54.969 56.400 0.010 0.000 0.916 341 E CB -0.062 29.645 29.700 0.012 0.000 0.947 341 E HN 0.523 nan 8.360 nan 0.000 0.440 342 P HA 0.185 nan 4.420 nan 0.000 0.277 342 P C -0.521 176.868 177.300 0.148 0.000 1.240 342 P CA -0.392 62.767 63.100 0.098 0.000 0.798 342 P CB 0.950 32.673 31.700 0.037 0.000 0.979 343 K N 2.243 122.743 120.400 0.167 0.000 2.221 343 K HA 0.464 4.785 4.320 0.001 0.000 0.258 343 K C -2.416 174.295 176.600 0.185 0.000 0.944 343 K CA -2.376 54.004 56.287 0.154 0.000 0.823 343 K CB 1.386 33.930 32.500 0.073 0.000 1.113 343 K HN 0.342 nan 8.250 nan 0.000 0.431 344 P HA 0.201 nan 4.420 nan 0.000 0.271 344 P C -0.861 176.420 177.300 -0.031 0.000 1.218 344 P CA -0.142 62.879 63.100 -0.132 0.000 0.780 344 P CB 0.426 32.045 31.700 -0.135 0.000 0.901 345 F N 2.648 122.433 119.950 -0.274 0.000 2.574 345 F HA 0.422 4.950 4.527 0.001 0.000 0.313 345 F C -1.704 173.962 175.800 -0.224 0.000 1.130 345 F CA -1.100 56.783 58.000 -0.196 0.000 0.936 345 F CB 1.521 40.429 39.000 -0.154 0.000 1.219 345 F HN 0.009 nan 8.300 nan 0.000 0.445 346 L N 6.779 127.584 121.223 -0.697 0.000 2.280 346 L HA 0.425 4.765 4.340 0.001 0.000 0.287 346 L C -1.297 175.263 176.870 -0.518 0.000 1.023 346 L CA -0.624 53.950 54.840 -0.444 0.000 0.819 346 L CB 0.441 42.318 42.059 -0.304 0.000 1.212 346 L HN 0.479 nan 8.230 nan 0.000 0.420 347 Y N 4.659 124.809 120.300 -0.251 0.000 2.319 347 Y HA 0.391 4.942 4.550 0.001 0.000 0.328 347 Y C -0.175 175.582 175.900 -0.239 0.000 1.133 347 Y CA 0.052 57.969 58.100 -0.304 0.000 1.265 347 Y CB 0.683 38.843 38.460 -0.501 0.000 1.218 347 Y HN 0.533 nan 8.280 nan 0.000 0.508 348 Y N 1.782 122.095 120.300 0.021 0.000 2.524 348 Y HA 0.769 5.319 4.550 0.001 0.000 0.344 348 Y C -3.084 172.818 175.900 0.004 0.000 1.012 348 Y CA -4.218 53.866 58.100 -0.026 0.000 1.068 348 Y CB 0.542 38.969 38.460 -0.054 0.000 1.249 348 Y HN 0.345 nan 8.280 nan 0.000 0.468 349 P HA 0.045 nan 4.420 nan 0.000 0.269 349 P C -0.164 177.244 177.300 0.181 0.000 1.215 349 P CA -0.158 63.017 63.100 0.126 0.000 0.780 349 P CB 0.813 32.563 31.700 0.084 0.000 0.898 350 E N 0.000 120.260 120.200 0.100 0.000 2.725 350 E HA 0.000 4.351 4.350 0.001 0.000 0.291 350 E CA 0.000 56.458 56.400 0.097 0.000 0.976 350 E CB 0.000 29.732 29.700 0.053 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440