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 1u41_1_B DATA FIRST_RESID 247 DATA SEQUENCE NLKIVRMDRT AGCVTGGEEI YLLCDKVQKD DIQIRFYEEE XXXGVWEGFG DATA SEQUENCE DFSPTDVHRQ FGIVFKTPKY 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 0.000 175.509 175.510 -0.002 0.000 1.280 247 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 247 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 248 L N 2.564 123.780 121.223 -0.011 0.000 2.380 248 L HA 0.375 4.716 4.340 0.001 0.000 0.273 248 L C -0.232 176.632 176.870 -0.011 0.000 1.138 248 L CA 0.310 55.142 54.840 -0.014 0.000 0.832 248 L CB 1.113 43.157 42.059 -0.025 0.000 1.124 248 L HN 0.212 nan 8.230 nan 0.000 0.454 249 K N 3.978 124.378 120.400 -0.001 0.000 2.553 249 K HA 0.452 4.773 4.320 0.001 0.000 0.250 249 K C -1.211 175.393 176.600 0.007 0.000 0.953 249 K CA -0.552 55.736 56.287 0.002 0.000 0.800 249 K CB 1.656 34.165 32.500 0.015 0.000 1.243 249 K HN 0.471 nan 8.250 nan 0.000 0.435 250 I N 5.282 125.848 120.570 -0.005 0.000 2.379 250 I HA 0.030 4.200 4.170 0.001 0.000 0.290 250 I C 1.116 177.245 176.117 0.020 0.000 1.063 250 I CA -0.356 60.947 61.300 0.005 0.000 1.351 250 I CB 1.323 39.316 38.000 -0.013 0.000 1.410 250 I HN 0.487 nan 8.210 nan 0.000 0.505 251 V N 6.347 126.283 119.914 0.038 0.000 2.426 251 V HA 0.082 4.202 4.120 0.001 0.000 0.242 251 V C 0.718 176.837 176.094 0.042 0.000 1.036 251 V CA 1.039 63.361 62.300 0.038 0.000 1.044 251 V CB -0.443 31.407 31.823 0.044 0.000 0.688 251 V HN 0.884 nan 8.190 nan 0.000 0.462 252 R N -0.726 119.808 120.500 0.058 0.000 2.709 252 R HA 0.606 4.946 4.340 0.001 0.000 0.270 252 R C -1.851 174.506 176.300 0.095 0.000 1.038 252 R CA -0.717 55.423 56.100 0.066 0.000 0.872 252 R CB 1.381 31.713 30.300 0.054 0.000 1.259 252 R HN 0.132 nan 8.270 nan 0.000 0.473 253 M N 1.502 121.166 119.600 0.107 0.000 2.457 253 M HA 0.236 4.716 4.480 0.001 0.000 0.300 253 M C -0.091 176.279 176.300 0.116 0.000 1.141 253 M CA -0.801 54.586 55.300 0.146 0.000 0.901 253 M CB 2.316 35.032 32.600 0.193 0.000 1.687 253 M HN 0.832 nan 8.290 nan 0.000 0.449 254 D N 0.830 121.298 120.400 0.113 0.000 2.312 254 D HA -0.036 4.604 4.640 0.001 0.000 0.211 254 D C -0.029 176.301 176.300 0.050 0.000 0.964 254 D CA 0.996 55.027 54.000 0.052 0.000 0.877 254 D CB 0.201 40.998 40.800 -0.005 0.000 0.924 254 D HN 0.393 nan 8.370 nan 0.000 0.515 255 R N -1.043 119.516 120.500 0.098 0.000 2.575 255 R HA 0.494 4.834 4.340 0.001 0.000 0.293 255 R C 0.134 176.542 176.300 0.180 0.000 0.983 255 R CA -0.123 56.041 56.100 0.106 0.000 0.887 255 R CB 1.953 32.319 30.300 0.109 0.000 1.184 255 R HN 0.047 nan 8.270 nan 0.000 0.445 256 T N -1.639 112.953 114.554 0.063 0.000 3.182 256 T HA 0.645 4.995 4.350 0.001 0.000 0.277 256 T C 0.207 174.622 174.700 -0.476 0.000 1.013 256 T CA -0.131 61.978 62.100 0.014 0.000 0.900 256 T CB 0.500 69.383 68.868 0.025 0.000 1.098 256 T HN 0.517 nan 8.240 nan 0.000 0.543 257 A N -0.426 122.066 122.820 -0.547 0.000 2.606 257 A HA 0.968 5.289 4.320 0.001 0.000 0.293 257 A C -0.244 177.045 177.584 -0.491 0.000 1.082 257 A CA -0.486 51.048 52.037 -0.838 0.000 0.685 257 A CB 1.393 20.259 19.000 -0.222 0.000 1.284 257 A HN 0.867 nan 8.150 nan 0.000 0.408 258 G N -1.250 107.172 108.800 -0.631 0.000 2.559 258 G HA2 0.519 4.479 3.960 0.001 0.000 0.291 258 G HA3 0.519 4.479 3.960 0.001 0.000 0.291 258 G C -0.880 173.434 174.900 -0.977 0.000 1.424 258 G CA 0.032 44.865 45.100 -0.444 0.000 0.786 258 G HN 1.519 nan 8.290 nan 0.000 0.485 259 C N 0.773 119.687 119.300 -0.643 0.000 2.652 259 C HA 0.360 4.821 4.460 0.001 0.000 0.412 259 C C 2.494 177.473 174.990 -0.018 0.000 1.294 259 C CA 0.168 58.918 59.018 -0.446 0.000 2.127 259 C CB 0.067 27.759 27.740 -0.079 0.000 2.691 259 C HN 1.150 nan 8.230 nan 0.000 0.615 260 V N 3.538 123.438 119.914 -0.023 0.000 2.688 260 V HA -0.140 3.980 4.120 0.001 0.000 0.256 260 V C 2.002 178.086 176.094 -0.017 0.000 1.084 260 V CA 2.550 64.818 62.300 -0.053 0.000 1.103 260 V CB -1.964 29.823 31.823 -0.060 0.000 0.688 260 V HN 1.040 nan 8.190 nan 0.000 0.480 261 T N -2.073 112.495 114.554 0.022 0.000 2.881 261 T HA 0.297 4.647 4.350 0.001 0.000 0.270 261 T C 1.399 176.135 174.700 0.059 0.000 1.068 261 T CA 1.081 63.202 62.100 0.033 0.000 1.131 261 T CB -0.899 67.993 68.868 0.040 0.000 0.871 261 T HN 1.907 nan 8.240 nan 0.000 0.479 262 G N 0.344 109.205 108.800 0.101 0.000 2.782 262 G HA2 0.314 4.275 3.960 0.001 0.000 0.228 262 G HA3 0.314 4.275 3.960 0.001 0.000 0.228 262 G C 0.651 175.602 174.900 0.085 0.000 1.372 262 G CA 0.038 45.210 45.100 0.120 0.000 0.862 262 G HN 1.737 nan 8.290 nan 0.000 0.547 263 G N -1.255 107.594 108.800 0.081 0.000 2.143 263 G HA2 -0.119 3.841 3.960 0.001 0.000 0.248 263 G HA3 -0.119 3.841 3.960 0.001 0.000 0.248 263 G C 0.133 175.067 174.900 0.056 0.000 0.991 263 G CA 1.413 46.555 45.100 0.070 0.000 0.689 263 G HN 1.185 nan 8.290 nan 0.000 0.522 264 E N 0.277 120.505 120.200 0.047 0.000 2.197 264 E HA 0.401 4.751 4.350 0.001 0.000 0.281 264 E C 0.155 176.736 176.600 -0.031 0.000 0.995 264 E CA -0.572 55.845 56.400 0.030 0.000 0.808 264 E CB 1.389 31.120 29.700 0.052 0.000 1.093 264 E HN 0.445 nan 8.360 nan 0.000 0.394 265 E N 3.476 123.662 120.200 -0.025 0.000 2.338 265 E HA 0.233 4.583 4.350 0.001 0.000 0.272 265 E C -0.854 175.679 176.600 -0.112 0.000 1.029 265 E CA -0.102 56.257 56.400 -0.068 0.000 0.872 265 E CB 0.622 30.343 29.700 0.034 0.000 1.015 265 E HN 0.388 nan 8.360 nan 0.000 0.417 266 I N 3.864 124.243 120.570 -0.318 0.000 2.619 266 I HA 0.200 4.370 4.170 0.001 0.000 0.292 266 I C -1.284 174.813 176.117 -0.034 0.000 1.100 266 I CA -1.044 60.114 61.300 -0.237 0.000 1.043 266 I CB 1.413 39.142 38.000 -0.453 0.000 1.239 266 I HN 0.505 nan 8.210 nan 0.000 0.420 267 Y N 5.652 125.902 120.300 -0.083 0.000 2.367 267 Y HA 0.490 5.040 4.550 0.000 0.000 0.342 267 Y C -0.203 175.749 175.900 0.086 0.000 0.979 267 Y CA -0.686 57.421 58.100 0.011 0.000 1.161 267 Y CB 1.282 39.742 38.460 -0.000 0.000 1.155 267 Y HN 0.336 nan 8.280 nan 0.000 0.503 268 L N 5.395 126.769 121.223 0.252 0.000 2.305 268 L HA 0.576 4.917 4.340 0.001 0.000 0.284 268 L C -1.438 175.510 176.870 0.129 0.000 1.013 268 L CA -0.529 54.435 54.840 0.208 0.000 0.819 268 L CB 0.707 42.914 42.059 0.246 0.000 1.227 268 L HN 0.525 nan 8.230 nan 0.000 0.417 269 L N 5.614 126.910 121.223 0.122 0.000 2.289 269 L HA 0.567 4.907 4.340 0.001 0.000 0.285 269 L C -0.350 176.579 176.870 0.098 0.000 1.049 269 L CA -0.652 54.257 54.840 0.115 0.000 0.804 269 L CB 1.284 43.407 42.059 0.107 0.000 1.195 269 L HN 0.773 nan 8.230 nan 0.000 0.428 270 C N -0.645 118.729 119.300 0.123 0.000 3.236 270 C HA 0.612 5.072 4.460 0.001 0.000 0.312 270 C C -0.227 174.885 174.990 0.204 0.000 1.374 270 C CA -1.079 58.004 59.018 0.108 0.000 1.455 270 C CB 1.885 29.652 27.740 0.045 0.000 1.834 270 C HN 0.653 nan 8.230 nan 0.000 0.460 271 D N 0.408 120.905 120.400 0.161 0.000 2.414 271 D HA 0.194 4.834 4.640 0.001 0.000 0.251 271 D C -0.231 176.151 176.300 0.138 0.000 1.252 271 D CA -0.084 54.063 54.000 0.245 0.000 0.999 271 D CB 0.511 41.397 40.800 0.143 0.000 1.093 271 D HN 0.690 nan 8.370 nan 0.000 0.515 272 K N 0.689 121.137 120.400 0.080 0.000 2.466 272 K HA 0.127 4.447 4.320 0.001 0.000 0.278 272 K C -0.443 176.048 176.600 -0.182 0.000 1.048 272 K CA -0.090 56.032 56.287 -0.276 0.000 1.088 272 K CB 0.035 32.410 32.500 -0.207 0.000 0.884 272 K HN 0.252 nan 8.250 nan 0.000 0.478 273 V N 1.027 120.800 119.914 -0.235 0.000 3.046 273 V HA 0.462 4.583 4.120 0.001 0.000 0.316 273 V C -1.175 174.833 176.094 -0.143 0.000 1.104 273 V CA -1.083 61.133 62.300 -0.140 0.000 1.006 273 V CB 2.039 33.804 31.823 -0.096 0.000 1.058 273 V HN 0.650 nan 8.190 nan 0.000 0.440 274 Q N 1.774 121.524 119.800 -0.082 0.000 2.325 274 Q HA 0.327 4.667 4.340 0.001 0.000 0.262 274 Q C 0.825 176.812 176.000 -0.022 0.000 0.968 274 Q CA -0.404 55.362 55.803 -0.062 0.000 0.877 274 Q CB 1.920 30.630 28.738 -0.046 0.000 1.253 274 Q HN 1.025 nan 8.270 nan 0.000 0.448 275 K N 1.169 121.560 120.400 -0.015 0.000 2.160 275 K HA -0.181 4.139 4.320 0.001 0.000 0.206 275 K C 0.100 176.737 176.600 0.062 0.000 1.047 275 K CA 1.662 57.973 56.287 0.040 0.000 0.930 275 K CB 0.258 32.778 32.500 0.033 0.000 0.720 275 K HN 0.318 nan 8.250 nan 0.000 0.450 276 D N 0.417 120.828 120.400 0.018 0.000 2.339 276 D HA -0.013 4.627 4.640 0.001 0.000 0.217 276 D C -0.096 176.201 176.300 -0.004 0.000 1.050 276 D CA 0.562 54.563 54.000 0.002 0.000 0.856 276 D CB 0.339 41.131 40.800 -0.013 0.000 0.922 276 D HN 0.226 nan 8.370 nan 0.000 0.518 277 D N 0.603 121.006 120.400 0.006 0.000 2.945 277 D HA 0.216 4.856 4.640 0.001 0.000 0.366 277 D C -1.166 175.146 176.300 0.021 0.000 1.352 277 D CA -0.382 53.618 54.000 -0.000 0.000 0.810 277 D CB 0.048 40.840 40.800 -0.013 0.000 1.170 277 D HN -0.071 nan 8.370 nan 0.000 0.461 278 I N 1.076 121.684 120.570 0.063 0.000 2.752 278 I HA 0.373 4.544 4.170 0.001 0.000 0.295 278 I C -1.730 174.512 176.117 0.209 0.000 1.219 278 I CA -0.375 60.989 61.300 0.106 0.000 1.030 278 I CB 1.738 39.791 38.000 0.088 0.000 1.259 278 I HN 0.064 nan 8.210 nan 0.000 0.423 279 Q N 6.553 126.464 119.800 0.185 0.000 2.456 279 Q HA 0.708 5.049 4.340 0.001 0.000 0.284 279 Q C -1.590 174.523 176.000 0.189 0.000 1.061 279 Q CA -0.972 54.998 55.803 0.279 0.000 0.799 279 Q CB 2.709 31.607 28.738 0.267 0.000 1.445 279 Q HN 0.564 nan 8.270 nan 0.000 0.411 280 I N 1.474 122.173 120.570 0.215 0.000 2.382 280 I HA 0.431 4.601 4.170 0.001 0.000 0.285 280 I C -0.567 175.507 176.117 -0.072 0.000 1.007 280 I CA -0.537 60.721 61.300 -0.070 0.000 1.142 280 I CB 1.505 39.286 38.000 -0.365 0.000 1.289 280 I HN 0.490 nan 8.210 nan 0.000 0.453 281 R N 6.280 126.651 120.500 -0.215 0.000 2.343 281 R HA 0.517 4.857 4.340 0.001 0.000 0.320 281 R C -1.504 174.677 176.300 -0.199 0.000 0.956 281 R CA -0.546 55.315 56.100 -0.400 0.000 0.836 281 R CB 0.998 31.010 30.300 -0.479 0.000 1.151 281 R HN 0.281 nan 8.270 nan 0.000 0.450 282 F N 5.458 125.275 119.950 -0.222 0.000 2.404 282 F HA 0.337 4.865 4.527 0.001 0.000 0.345 282 F C -0.199 175.605 175.800 0.007 0.000 1.110 282 F CA -0.228 57.765 58.000 -0.010 0.000 1.130 282 F CB 0.916 39.971 39.000 0.092 0.000 1.129 282 F HN 0.418 nan 8.300 nan 0.000 0.500 283 Y N -0.417 120.006 120.300 0.205 0.000 2.597 283 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 283 Y C -1.405 174.729 175.900 0.390 0.000 1.097 283 Y CA -1.723 56.488 58.100 0.184 0.000 1.037 283 Y CB 1.632 40.112 38.460 0.034 0.000 1.305 283 Y HN 0.603 nan 8.280 nan 0.000 0.463 284 E N 1.640 122.154 120.200 0.523 0.000 2.313 284 E HA 0.247 4.597 4.350 0.001 0.000 0.280 284 E C -1.702 175.098 176.600 0.333 0.000 0.898 284 E CA -0.590 56.034 56.400 0.373 0.000 0.803 284 E CB 1.522 31.495 29.700 0.455 0.000 1.286 284 E HN 0.861 nan 8.360 nan 0.000 0.401 285 E N 3.020 123.367 120.200 0.245 0.000 2.384 285 E HA 0.089 4.439 4.350 0.001 0.000 0.266 285 E C -0.297 176.388 176.600 0.142 0.000 1.012 285 E CA 0.465 56.979 56.400 0.191 0.000 0.901 285 E CB 1.023 30.821 29.700 0.162 0.000 0.967 285 E HN 0.393 nan 8.360 nan 0.000 0.435 291 V N 1.522 121.505 119.914 0.115 0.000 2.567 291 V HA 0.507 4.627 4.120 0.001 0.000 0.298 291 V C -0.902 175.301 176.094 0.181 0.000 1.047 291 V CA -0.750 61.643 62.300 0.154 0.000 0.880 291 V CB 1.864 33.754 31.823 0.113 0.000 1.009 291 V HN 0.889 nan 8.190 nan 0.000 0.429 292 W N 5.907 127.259 121.300 0.087 0.000 2.287 292 W HA 0.623 5.284 4.660 0.001 0.000 0.313 292 W C 0.283 176.875 176.519 0.122 0.000 1.267 292 W CA -0.051 57.333 57.345 0.066 0.000 1.201 292 W CB 0.842 30.305 29.460 0.006 0.000 1.196 292 W HN 0.730 nan 8.180 nan 0.000 0.536 293 E N 4.949 124.567 120.200 -0.970 0.000 2.317 293 E HA 0.798 5.149 4.350 0.001 0.000 0.270 293 E C -0.702 175.038 176.600 -1.433 0.000 0.885 293 E CA -1.311 54.459 56.400 -1.051 0.000 0.760 293 E CB 1.914 31.328 29.700 -0.477 0.000 1.227 293 E HN 0.576 nan 8.360 nan 0.000 0.434 294 G N 1.738 109.823 108.800 -1.190 0.000 2.620 294 G HA2 0.593 4.553 3.960 0.001 0.000 0.301 294 G HA3 0.593 4.553 3.960 0.001 0.000 0.301 294 G C -1.661 173.055 174.900 -0.306 0.000 1.347 294 G CA -0.750 44.042 45.100 -0.513 0.000 0.971 294 G HN 0.331 nan 8.290 nan 0.000 0.488 295 F N 0.681 120.637 119.950 0.011 0.000 2.469 295 F HA 0.571 5.098 4.527 0.000 0.000 0.332 295 F C 1.094 176.986 175.800 0.153 0.000 1.103 295 F CA -0.579 57.479 58.000 0.096 0.000 0.979 295 F CB 2.166 41.169 39.000 0.005 0.000 1.137 295 F HN 0.643 nan 8.300 nan 0.000 0.463 296 G N 1.278 110.309 108.800 0.386 0.000 2.353 296 G HA2 0.127 4.087 3.960 0.001 0.000 0.239 296 G HA3 0.127 4.087 3.960 0.001 0.000 0.239 296 G C -0.894 174.272 174.900 0.443 0.000 1.295 296 G CA -0.262 45.077 45.100 0.400 0.000 0.884 296 G HN 0.647 nan 8.290 nan 0.000 0.537 297 D N 1.561 122.242 120.400 0.469 0.000 2.347 297 D HA 0.546 5.186 4.640 0.001 0.000 0.235 297 D C -0.262 176.293 176.300 0.426 0.000 1.149 297 D CA -0.343 53.833 54.000 0.295 0.000 0.850 297 D CB 0.108 41.031 40.800 0.205 0.000 1.061 297 D HN 0.307 nan 8.370 nan 0.000 0.487 298 F N 0.339 120.373 119.950 0.140 0.000 2.741 298 F HA 0.598 5.125 4.527 0.001 0.000 0.311 298 F C -1.203 174.633 175.800 0.060 0.000 1.149 298 F CA -1.100 56.970 58.000 0.116 0.000 0.930 298 F CB 0.661 39.750 39.000 0.148 0.000 1.312 298 F HN 0.036 nan 8.300 nan 0.000 0.450 299 S N 1.651 117.470 115.700 0.198 0.000 2.651 299 S HA 0.448 4.919 4.470 0.001 0.000 0.291 299 S C -2.107 172.629 174.600 0.226 0.000 1.141 299 S CA -1.216 57.037 58.200 0.088 0.000 1.027 299 S CB 1.855 65.099 63.200 0.072 0.000 1.043 299 S HN 0.580 nan 8.310 nan 0.000 0.530 300 P HA -0.167 nan 4.420 nan 0.000 0.217 300 P C 1.529 178.902 177.300 0.121 0.000 1.151 300 P CA 1.530 64.711 63.100 0.135 0.000 0.849 300 P CB -0.339 31.392 31.700 0.053 0.000 0.787 301 T N -4.739 109.873 114.554 0.097 0.000 3.072 301 T HA -0.082 4.269 4.350 0.001 0.000 0.266 301 T C 1.218 175.973 174.700 0.090 0.000 1.127 301 T CA 0.930 63.076 62.100 0.076 0.000 1.107 301 T CB -0.724 68.180 68.868 0.059 0.000 0.910 301 T HN 0.071 nan 8.240 nan 0.000 0.513 302 D N 1.207 121.685 120.400 0.129 0.000 2.355 302 D HA 0.094 4.734 4.640 0.001 0.000 0.218 302 D C 0.224 176.548 176.300 0.039 0.000 1.004 302 D CA 0.192 54.250 54.000 0.097 0.000 0.880 302 D CB 0.166 41.068 40.800 0.170 0.000 0.911 302 D HN 0.323 nan 8.370 nan 0.000 0.528 303 V N 1.777 121.727 119.914 0.059 0.000 2.405 303 V HA 0.003 4.123 4.120 0.001 0.000 0.264 303 V C 0.015 176.128 176.094 0.032 0.000 1.048 303 V CA -0.405 61.898 62.300 0.004 0.000 0.966 303 V CB 0.344 32.175 31.823 0.013 0.000 1.015 303 V HN 0.100 nan 8.190 nan 0.000 0.477 304 H N 7.112 126.157 119.070 -0.042 0.000 2.741 304 H HA 0.371 4.927 4.556 0.001 0.000 0.282 304 H C 0.791 176.132 175.328 0.022 0.000 1.122 304 H CA -0.485 55.558 56.048 -0.008 0.000 1.293 304 H CB -0.078 29.678 29.762 -0.009 0.000 1.415 304 H HN 0.553 nan 8.280 nan 0.000 0.472 305 R N 4.162 124.446 120.500 -0.360 0.000 3.641 305 R HA -0.289 4.051 4.340 0.001 0.000 0.286 305 R C 0.198 176.369 176.300 -0.215 0.000 1.153 305 R CA 1.050 56.984 56.100 -0.277 0.000 0.775 305 R CB -2.709 27.391 30.300 -0.332 0.000 1.215 305 R HN 1.061 nan 8.270 nan 0.000 0.474 306 Q N -3.225 116.422 119.800 -0.256 0.000 2.305 306 Q HA -0.246 4.094 4.340 0.001 0.000 0.203 306 Q C -0.064 175.596 176.000 -0.567 0.000 0.663 306 Q CA 1.893 57.435 55.803 -0.436 0.000 1.389 306 Q CB -1.292 27.072 28.738 -0.624 0.000 1.566 306 Q HN 0.446 nan 8.270 nan 0.000 0.755 307 F N -0.748 119.199 119.950 -0.005 0.000 2.781 307 F HA 0.491 5.018 4.527 -0.001 0.000 0.322 307 F C 0.991 176.821 175.800 0.050 0.000 1.108 307 F CA 0.497 58.512 58.000 0.024 0.000 1.179 307 F CB 1.981 41.003 39.000 0.036 0.000 1.072 307 F HN 0.065 nan 8.300 nan 0.000 0.545 308 G N 0.536 109.434 108.800 0.163 0.000 2.702 308 G HA2 0.633 4.593 3.960 0.001 0.000 0.296 308 G HA3 0.633 4.593 3.960 0.001 0.000 0.296 308 G C -1.725 173.181 174.900 0.009 0.000 1.463 308 G CA -0.518 44.650 45.100 0.114 0.000 0.890 308 G HN -0.037 nan 8.290 nan 0.000 0.534 309 I N 0.888 121.425 120.570 -0.054 0.000 2.534 309 I HA 0.402 4.573 4.170 0.001 0.000 0.288 309 I C -0.523 175.543 176.117 -0.084 0.000 1.077 309 I CA -1.178 60.021 61.300 -0.168 0.000 1.051 309 I CB 2.457 40.208 38.000 -0.416 0.000 1.234 309 I HN 0.190 nan 8.210 nan 0.000 0.425 310 V N 6.816 126.634 119.914 -0.160 0.000 2.394 310 V HA 0.558 4.678 4.120 0.001 0.000 0.282 310 V C -0.450 175.689 176.094 0.075 0.000 1.031 310 V CA -0.378 61.803 62.300 -0.197 0.000 0.881 310 V CB 1.008 32.563 31.823 -0.446 0.000 0.982 310 V HN 0.629 nan 8.190 nan 0.000 0.451 311 F N 2.714 122.653 119.950 -0.018 0.000 2.745 311 F HA 0.787 5.314 4.527 0.001 0.000 0.316 311 F C -1.018 174.870 175.800 0.146 0.000 1.155 311 F CA -1.521 56.550 58.000 0.118 0.000 0.937 311 F CB 1.758 40.853 39.000 0.158 0.000 1.361 311 F HN 0.196 nan 8.300 nan 0.000 0.472 312 K N 1.274 121.843 120.400 0.281 0.000 2.221 312 K HA 0.486 4.807 4.320 0.001 0.000 0.258 312 K C -0.742 176.019 176.600 0.268 0.000 0.944 312 K CA -0.881 55.478 56.287 0.121 0.000 0.823 312 K CB 2.069 34.649 32.500 0.133 0.000 1.113 312 K HN 0.866 nan 8.250 nan 0.000 0.431 313 T N 0.513 115.119 114.554 0.086 0.000 2.926 313 T HA 0.205 4.555 4.350 0.001 0.000 0.307 313 T C -2.035 172.684 174.700 0.031 0.000 1.059 313 T CA -1.329 60.779 62.100 0.014 0.000 1.122 313 T CB 0.481 69.302 68.868 -0.080 0.000 0.972 313 T HN 0.296 nan 8.240 nan 0.000 0.545 314 P HA 0.278 nan 4.420 nan 0.000 0.278 314 P C -0.545 176.844 177.300 0.149 0.000 1.258 314 P CA -0.853 62.288 63.100 0.069 0.000 0.811 314 P CB 0.744 32.482 31.700 0.064 0.000 1.063 315 K N 1.454 121.939 120.400 0.142 0.000 2.368 315 K HA 0.057 4.378 4.320 0.001 0.000 0.282 315 K C -0.181 176.456 176.600 0.062 0.000 1.035 315 K CA -0.327 56.009 56.287 0.082 0.000 0.973 315 K CB -0.057 32.480 32.500 0.062 0.000 0.957 315 K HN 0.337 nan 8.250 nan 0.000 0.474 316 Y N 3.626 123.647 120.300 -0.463 0.000 2.385 316 Y HA -0.080 4.471 4.550 0.000 0.000 0.346 316 Y C 1.303 176.840 175.900 -0.604 0.000 1.270 316 Y CA 0.272 57.849 58.100 -0.873 0.000 1.472 316 Y CB 0.847 38.514 38.460 -1.321 0.000 1.354 316 Y HN 0.702 nan 8.280 nan 0.000 0.611 317 K N 0.348 119.591 120.400 -1.929 0.000 2.097 317 K HA -0.099 4.221 4.320 0.001 0.000 0.206 317 K C -0.287 175.863 176.600 -0.751 0.000 1.049 317 K CA 1.775 57.306 56.287 -1.259 0.000 0.933 317 K CB 0.034 31.555 32.500 -1.632 0.000 0.717 317 K HN 0.463 nan 8.250 nan 0.000 0.442 318 D N 0.526 120.433 120.400 -0.822 0.000 2.469 318 D HA 0.133 4.773 4.640 0.001 0.000 0.251 318 D C 0.270 176.515 176.300 -0.092 0.000 1.173 318 D CA -0.596 53.212 54.000 -0.321 0.000 0.882 318 D CB 2.095 42.755 40.800 -0.233 0.000 1.129 318 D HN -0.088 nan 8.370 nan 0.000 0.549 319 V N 3.476 123.344 119.914 -0.076 0.000 3.461 319 V HA -0.008 4.113 4.120 0.001 0.000 0.267 319 V C 1.241 177.333 176.094 -0.003 0.000 1.186 319 V CA 0.696 62.982 62.300 -0.024 0.000 1.154 319 V CB -0.389 31.418 31.823 -0.027 0.000 0.802 319 V HN 0.526 nan 8.190 nan 0.000 0.474 320 N N 1.184 119.878 118.700 -0.011 0.000 2.279 320 N HA 0.233 4.973 4.740 0.001 0.000 0.226 320 N C 0.466 175.980 175.510 0.007 0.000 1.126 320 N CA -0.041 53.008 53.050 -0.002 0.000 0.846 320 N CB 0.371 38.852 38.487 -0.010 0.000 1.050 320 N HN 0.603 nan 8.380 nan 0.000 0.502 321 I N -1.094 119.488 120.570 0.021 0.000 2.754 321 I HA 0.096 4.266 4.170 0.001 0.000 0.285 321 I C 1.433 177.561 176.117 0.018 0.000 1.166 321 I CA -0.138 61.176 61.300 0.024 0.000 1.417 321 I CB 0.804 38.828 38.000 0.040 0.000 1.382 321 I HN -0.140 nan 8.210 nan 0.000 0.588 322 T N 1.219 115.781 114.554 0.012 0.000 3.037 322 T HA 0.193 4.543 4.350 0.001 0.000 0.251 322 T C 0.473 175.180 174.700 0.011 0.000 1.079 322 T CA -0.055 62.052 62.100 0.012 0.000 1.067 322 T CB -0.096 68.776 68.868 0.006 0.000 0.948 322 T HN 0.831 nan 8.240 nan 0.000 0.496 323 K N 0.850 121.254 120.400 0.006 0.000 2.435 323 K HA 0.695 5.015 4.320 0.001 0.000 0.251 323 K C -3.455 173.141 176.600 -0.007 0.000 0.954 323 K CA -2.586 53.702 56.287 0.002 0.000 0.820 323 K CB 1.209 33.707 32.500 -0.004 0.000 1.292 323 K HN -0.214 nan 8.250 nan 0.000 0.436 324 P HA -0.017 nan 4.420 nan 0.000 0.265 324 P C -1.133 176.125 177.300 -0.071 0.000 1.187 324 P CA -0.065 63.023 63.100 -0.020 0.000 0.766 324 P CB 0.617 32.319 31.700 0.002 0.000 0.820 325 A N 2.576 125.305 122.820 -0.151 0.000 2.303 325 A HA 0.529 4.849 4.320 0.001 0.000 0.320 325 A C -0.010 177.491 177.584 -0.138 0.000 1.192 325 A CA -0.360 51.570 52.037 -0.179 0.000 0.821 325 A CB 0.589 19.392 19.000 -0.329 0.000 1.188 325 A HN 0.403 nan 8.150 nan 0.000 0.492 326 S N 0.815 116.462 115.700 -0.088 0.000 2.499 326 S HA 0.546 5.016 4.470 0.001 0.000 0.279 326 S C 0.366 174.925 174.600 -0.068 0.000 1.219 326 S CA -0.253 57.902 58.200 -0.075 0.000 1.062 326 S CB 0.860 64.000 63.200 -0.101 0.000 0.978 326 S HN 1.378 nan 8.310 nan 0.000 0.489 327 V N 0.917 120.840 119.914 0.016 0.000 3.145 327 V HA 0.795 4.916 4.120 0.001 0.000 0.311 327 V C -1.320 174.715 176.094 -0.098 0.000 1.238 327 V CA -0.931 61.373 62.300 0.007 0.000 1.066 327 V CB 1.156 33.202 31.823 0.372 0.000 1.144 327 V HN 0.550 nan 8.190 nan 0.000 0.465 328 F N -0.110 119.683 119.950 -0.262 0.000 2.507 328 F HA 0.869 5.397 4.527 0.002 0.000 0.327 328 F C 0.023 175.573 175.800 -0.416 0.000 1.068 328 F CA -1.338 56.399 58.000 -0.438 0.000 0.965 328 F CB 2.090 40.546 39.000 -0.907 0.000 1.192 328 F HN 0.426 nan 8.300 nan 0.000 0.476 329 V N 2.232 122.099 119.914 -0.078 0.000 2.656 329 V HA 0.570 4.690 4.120 0.001 0.000 0.307 329 V C -0.868 175.154 176.094 -0.120 0.000 1.051 329 V CA -0.823 61.278 62.300 -0.333 0.000 0.893 329 V CB 1.654 33.100 31.823 -0.628 0.000 0.999 329 V HN 0.771 nan 8.190 nan 0.000 0.426 330 Q N 3.881 123.634 119.800 -0.078 0.000 2.456 330 Q HA 0.798 5.138 4.340 0.001 0.000 0.283 330 Q C -1.680 174.251 176.000 -0.116 0.000 1.084 330 Q CA -0.980 54.789 55.803 -0.056 0.000 0.801 330 Q CB 2.738 31.492 28.738 0.027 0.000 1.434 330 Q HN 0.556 nan 8.270 nan 0.000 0.419 331 L N 1.239 122.407 121.223 -0.093 0.000 2.399 331 L HA 0.612 4.952 4.340 0.001 0.000 0.266 331 L C 0.035 176.875 176.870 -0.050 0.000 1.114 331 L CA -0.603 54.190 54.840 -0.077 0.000 0.804 331 L CB 1.149 43.170 42.059 -0.065 0.000 1.146 331 L HN 0.651 nan 8.230 nan 0.000 0.451 332 R N 1.998 122.488 120.500 -0.016 0.000 2.515 332 R HA 0.318 4.658 4.340 0.001 0.000 0.278 332 R C -1.156 175.155 176.300 0.019 0.000 1.107 332 R CA -0.883 55.216 56.100 -0.003 0.000 0.945 332 R CB 1.728 32.034 30.300 0.011 0.000 1.219 332 R HN 0.581 nan 8.270 nan 0.000 0.434 333 R N 2.819 123.319 120.500 0.001 0.000 2.347 333 R HA 0.111 4.452 4.340 0.001 0.000 0.304 333 R C 0.839 177.139 176.300 -0.000 0.000 1.072 333 R CA 0.244 56.344 56.100 -0.000 0.000 0.980 333 R CB 0.828 31.120 30.300 -0.012 0.000 0.986 333 R HN 0.582 nan 8.270 nan 0.000 0.448 334 K N 1.203 121.601 120.400 -0.003 0.000 2.097 334 K HA -0.134 4.186 4.320 0.001 0.000 0.205 334 K C 1.908 178.493 176.600 -0.024 0.000 1.050 334 K CA 1.720 57.996 56.287 -0.019 0.000 0.938 334 K CB 0.087 32.565 32.500 -0.036 0.000 0.718 334 K HN 0.702 nan 8.250 nan 0.000 0.442 335 S N 2.177 117.864 115.700 -0.022 0.000 2.344 335 S HA -0.173 4.297 4.470 0.001 0.000 0.217 335 S C 1.526 176.113 174.600 -0.022 0.000 1.033 335 S CA 1.749 59.935 58.200 -0.023 0.000 1.017 335 S CB -0.428 62.759 63.200 -0.022 0.000 0.941 335 S HN 0.411 nan 8.310 nan 0.000 0.430 336 D N 0.920 121.308 120.400 -0.020 0.000 2.431 336 D HA 0.233 4.874 4.640 0.001 0.000 0.213 336 D C 0.837 177.124 176.300 -0.021 0.000 1.130 336 D CA -0.203 53.785 54.000 -0.020 0.000 0.834 336 D CB -0.675 40.114 40.800 -0.019 0.000 0.985 336 D HN 0.478 nan 8.370 nan 0.000 0.504 337 L N -0.812 120.399 121.223 -0.020 0.000 4.555 337 L HA -0.230 4.110 4.340 0.001 0.000 0.431 337 L C 0.237 177.089 176.870 -0.030 0.000 1.136 337 L CA 0.842 55.669 54.840 -0.022 0.000 0.972 337 L CB -1.498 40.546 42.059 -0.024 0.000 1.999 337 L HN 0.228 nan 8.230 nan 0.000 0.900 338 E N 1.183 121.367 120.200 -0.027 0.000 2.418 338 E HA 0.262 4.613 4.350 0.001 0.000 0.261 338 E C 0.701 177.278 176.600 -0.038 0.000 1.070 338 E CA 1.053 57.434 56.400 -0.032 0.000 0.931 338 E CB 1.008 30.692 29.700 -0.026 0.000 0.954 338 E HN 0.333 nan 8.360 nan 0.000 0.439 339 T N -1.847 112.678 114.554 -0.047 0.000 2.883 339 T HA 0.453 4.803 4.350 0.001 0.000 0.296 339 T C 0.122 174.792 174.700 -0.051 0.000 1.117 339 T CA -0.949 61.117 62.100 -0.057 0.000 1.006 339 T CB 1.463 70.280 68.868 -0.086 0.000 1.191 339 T HN 0.388 nan 8.240 nan 0.000 0.508 340 S N 0.549 116.216 115.700 -0.053 0.000 2.661 340 S HA 0.439 4.910 4.470 0.001 0.000 0.265 340 S C -0.056 174.506 174.600 -0.064 0.000 1.225 340 S CA -0.880 57.290 58.200 -0.050 0.000 0.986 340 S CB 0.129 63.300 63.200 -0.048 0.000 1.008 340 S HN 0.769 nan 8.310 nan 0.000 0.565 341 E N 2.197 122.357 120.200 -0.066 0.000 2.398 341 E HA 0.273 4.624 4.350 0.001 0.000 0.263 341 E C -2.077 174.445 176.600 -0.130 0.000 1.046 341 E CA -1.599 54.743 56.400 -0.096 0.000 0.908 341 E CB 0.047 29.699 29.700 -0.080 0.000 0.963 341 E HN 0.513 nan 8.360 nan 0.000 0.431 342 P HA 0.153 nan 4.420 nan 0.000 0.274 342 P C -0.428 176.725 177.300 -0.245 0.000 1.237 342 P CA -0.267 62.641 63.100 -0.320 0.000 0.793 342 P CB 0.955 32.118 31.700 -0.894 0.000 0.977 343 K N 1.257 121.586 120.400 -0.118 0.000 2.318 343 K HA 0.493 4.814 4.320 0.001 0.000 0.249 343 K C -2.469 174.252 176.600 0.202 0.000 0.942 343 K CA -2.230 54.067 56.287 0.017 0.000 0.808 343 K CB 1.778 34.298 32.500 0.033 0.000 1.189 343 K HN 0.349 nan 8.250 nan 0.000 0.428 344 P HA 0.295 nan 4.420 nan 0.000 0.278 344 P C -0.988 176.457 177.300 0.242 0.000 1.238 344 P CA -0.259 63.014 63.100 0.289 0.000 0.794 344 P CB 0.555 32.368 31.700 0.189 0.000 0.955 345 F N 2.871 122.847 119.950 0.044 0.000 2.581 345 F HA 0.472 5.000 4.527 0.000 0.000 0.311 345 F C -1.717 174.054 175.800 -0.049 0.000 1.113 345 F CA -1.184 56.823 58.000 0.012 0.000 0.935 345 F CB 1.722 40.762 39.000 0.067 0.000 1.232 345 F HN 0.096 nan 8.300 nan 0.000 0.445 346 L N 6.700 127.531 121.223 -0.653 0.000 2.287 346 L HA 0.494 4.835 4.340 0.001 0.000 0.287 346 L C -1.769 174.761 176.870 -0.566 0.000 1.022 346 L CA -0.389 54.202 54.840 -0.415 0.000 0.814 346 L CB 0.598 42.510 42.059 -0.245 0.000 1.217 346 L HN 0.538 nan 8.230 nan 0.000 0.420 347 Y N 5.281 125.405 120.300 -0.293 0.000 2.341 347 Y HA 0.409 4.959 4.550 0.001 0.000 0.340 347 Y C -0.400 175.304 175.900 -0.327 0.000 0.997 347 Y CA -0.082 57.795 58.100 -0.373 0.000 1.149 347 Y CB 0.655 38.815 38.460 -0.500 0.000 1.171 347 Y HN 0.565 nan 8.280 nan 0.000 0.494 348 Y N 2.750 123.050 120.300 -0.002 0.000 2.419 348 Y HA 0.741 5.292 4.550 0.000 0.000 0.328 348 Y C -2.819 173.079 175.900 -0.003 0.000 1.162 348 Y CA -4.417 53.663 58.100 -0.033 0.000 1.174 348 Y CB -0.024 38.404 38.460 -0.054 0.000 1.228 348 Y HN 0.399 nan 8.280 nan 0.000 0.473 349 P HA -0.060 nan 4.420 nan 0.000 0.266 349 P C -0.020 177.385 177.300 0.176 0.000 1.186 349 P CA 0.101 63.276 63.100 0.124 0.000 0.767 349 P CB 0.613 32.366 31.700 0.087 0.000 0.820 350 E N 0.000 120.261 120.200 0.102 0.000 2.725 350 E HA 0.000 4.350 4.350 0.001 0.000 0.291 350 E CA 0.000 56.459 56.400 0.098 0.000 0.976 350 E CB 0.000 29.733 29.700 0.056 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440