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 1nfi_1_B DATA FIRST_RESID 249 DATA SEQUENCE SNLKIVRMDR TAGCVTGGEE IYLLCDKVQK DDIQIRFYEE EENGGVWEGF DATA SEQUENCE GDFSPTDVHR QFAIVFKTPK YKDINITKPA SVFVQLRRKS DLETSEPKPF DATA SEQUENCE LYYPEIK 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 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.608 174.600 0.014 0.000 1.055 249 S CA 0.000 58.207 58.200 0.011 0.000 1.107 249 S CB 0.000 63.207 63.200 0.012 0.000 0.593 250 N N 2.839 121.552 118.700 0.022 0.000 2.503 250 N HA 0.358 5.099 4.740 0.002 0.000 0.267 250 N C -0.635 174.891 175.510 0.027 0.000 1.214 250 N CA -0.068 52.995 53.050 0.023 0.000 0.959 250 N CB 0.588 39.092 38.487 0.028 0.000 1.142 250 N HN 0.530 nan 8.380 nan 0.000 0.455 251 L N 0.455 121.692 121.223 0.025 0.000 2.307 251 L HA 0.455 4.797 4.340 0.002 0.000 0.284 251 L C 0.297 177.188 176.870 0.035 0.000 1.023 251 L CA -0.574 54.283 54.840 0.027 0.000 0.810 251 L CB 1.279 43.350 42.059 0.020 0.000 1.231 251 L HN 0.619 nan 8.230 nan 0.000 0.423 252 K N 3.816 124.243 120.400 0.044 0.000 2.535 252 K HA 0.503 4.824 4.320 0.002 0.000 0.251 252 K C -1.400 175.232 176.600 0.055 0.000 0.942 252 K CA -0.512 55.804 56.287 0.049 0.000 0.798 252 K CB 2.035 34.567 32.500 0.054 0.000 1.267 252 K HN 0.493 nan 8.250 nan 0.000 0.434 253 I N 5.737 126.336 120.570 0.048 0.000 2.291 253 I HA 0.076 4.247 4.170 0.002 0.000 0.290 253 I C 1.255 177.408 176.117 0.059 0.000 1.050 253 I CA -0.416 60.916 61.300 0.054 0.000 1.245 253 I CB 1.387 39.412 38.000 0.043 0.000 1.405 253 I HN 0.508 nan 8.210 nan 0.000 0.478 254 V N 3.106 123.060 119.914 0.067 0.000 3.608 254 V HA 0.362 4.483 4.120 0.002 0.000 0.269 254 V C 0.645 176.773 176.094 0.057 0.000 1.245 254 V CA 0.224 62.559 62.300 0.058 0.000 1.138 254 V CB -0.392 31.464 31.823 0.056 0.000 0.841 254 V HN 0.875 nan 8.190 nan 0.000 0.451 255 R N -0.362 120.180 120.500 0.070 0.000 3.197 255 R HA 0.584 4.925 4.340 0.002 0.000 0.261 255 R C -1.997 174.362 176.300 0.098 0.000 1.015 255 R CA -0.470 55.673 56.100 0.072 0.000 0.949 255 R CB 1.309 31.646 30.300 0.061 0.000 1.256 255 R HN 0.335 nan 8.270 nan 0.000 0.514 256 M N 3.023 122.681 119.600 0.097 0.000 2.386 256 M HA 0.213 4.694 4.480 0.002 0.000 0.293 256 M C 0.179 176.536 176.300 0.095 0.000 1.120 256 M CA -0.800 54.578 55.300 0.129 0.000 0.909 256 M CB 2.080 34.779 32.600 0.164 0.000 1.661 256 M HN 0.766 nan 8.290 nan 0.000 0.452 257 D N 1.486 121.945 120.400 0.099 0.000 2.218 257 D HA -0.089 4.552 4.640 0.002 0.000 0.204 257 D C 0.365 176.685 176.300 0.032 0.000 0.976 257 D CA 1.313 55.338 54.000 0.041 0.000 0.853 257 D CB 0.528 41.332 40.800 0.007 0.000 0.939 257 D HN 0.515 nan 8.370 nan 0.000 0.481 258 R N -1.380 119.162 120.500 0.071 0.000 2.668 258 R HA 0.357 4.698 4.340 0.002 0.000 0.272 258 R C -0.538 175.816 176.300 0.091 0.000 1.019 258 R CA -0.099 56.032 56.100 0.053 0.000 0.894 258 R CB 1.691 32.024 30.300 0.055 0.000 1.228 258 R HN 0.043 nan 8.270 nan 0.000 0.460 259 T N -1.150 113.375 114.554 -0.048 0.000 3.170 259 T HA 0.504 4.856 4.350 0.002 0.000 0.288 259 T C -0.091 174.084 174.700 -0.875 0.000 0.992 259 T CA -0.085 61.901 62.100 -0.190 0.000 0.909 259 T CB 0.783 69.589 68.868 -0.103 0.000 1.133 259 T HN 0.455 nan 8.240 nan 0.000 0.530 260 A N -0.115 122.305 122.820 -0.666 0.000 2.430 260 A HA 1.023 5.345 4.320 0.002 0.000 0.300 260 A C -0.010 177.381 177.584 -0.322 0.000 1.124 260 A CA -0.588 51.043 52.037 -0.677 0.000 0.766 260 A CB 1.600 20.521 19.000 -0.131 0.000 1.328 260 A HN 0.855 nan 8.150 nan 0.000 0.424 261 G N -1.406 107.230 108.800 -0.274 0.000 2.601 261 G HA2 0.493 4.454 3.960 0.002 0.000 0.291 261 G HA3 0.493 4.454 3.960 0.002 0.000 0.291 261 G C -1.015 173.379 174.900 -0.843 0.000 1.456 261 G CA -0.035 44.944 45.100 -0.202 0.000 0.804 261 G HN 1.413 nan 8.290 nan 0.000 0.499 262 C N 1.086 120.014 119.300 -0.620 0.000 2.605 262 C HA 0.427 4.888 4.460 0.002 0.000 0.404 262 C C 2.410 177.356 174.990 -0.073 0.000 1.284 262 C CA 0.137 58.823 59.018 -0.553 0.000 2.199 262 C CB 0.201 27.825 27.740 -0.194 0.000 2.647 262 C HN 1.245 nan 8.230 nan 0.000 0.604 263 V N 3.465 123.341 119.914 -0.062 0.000 2.720 263 V HA -0.104 4.017 4.120 0.002 0.000 0.256 263 V C 1.970 178.048 176.094 -0.026 0.000 1.082 263 V CA 2.554 64.823 62.300 -0.053 0.000 1.101 263 V CB -1.849 29.915 31.823 -0.098 0.000 0.693 263 V HN 1.037 nan 8.190 nan 0.000 0.479 264 T N -2.122 112.430 114.554 -0.004 0.000 3.051 264 T HA 0.300 4.652 4.350 0.002 0.000 0.269 264 T C 1.349 176.072 174.700 0.038 0.000 1.127 264 T CA 0.871 62.978 62.100 0.011 0.000 1.107 264 T CB -1.113 67.764 68.868 0.015 0.000 0.898 264 T HN 1.853 nan 8.240 nan 0.000 0.517 265 G N 0.395 109.241 108.800 0.078 0.000 2.806 265 G HA2 0.249 4.211 3.960 0.002 0.000 0.236 265 G HA3 0.249 4.211 3.960 0.002 0.000 0.236 265 G C 0.778 175.720 174.900 0.071 0.000 1.387 265 G CA 0.059 45.218 45.100 0.098 0.000 0.884 265 G HN 1.684 nan 8.290 nan 0.000 0.560 266 G N -1.609 107.235 108.800 0.073 0.000 2.199 266 G HA2 -0.204 3.757 3.960 0.002 0.000 0.254 266 G HA3 -0.204 3.757 3.960 0.002 0.000 0.254 266 G C 0.296 175.233 174.900 0.061 0.000 0.982 266 G CA 1.351 46.492 45.100 0.068 0.000 0.632 266 G HN 1.241 nan 8.290 nan 0.000 0.529 267 E N 0.887 121.123 120.200 0.060 0.000 2.338 267 E HA 0.404 4.755 4.350 0.002 0.000 0.272 267 E C 0.243 176.850 176.600 0.012 0.000 1.029 267 E CA -0.229 56.200 56.400 0.049 0.000 0.872 267 E CB 0.909 30.650 29.700 0.068 0.000 1.015 267 E HN 0.471 nan 8.360 nan 0.000 0.417 268 E N 3.367 123.565 120.200 -0.003 0.000 2.259 268 E HA 0.259 4.610 4.350 0.002 0.000 0.281 268 E C -0.943 175.587 176.600 -0.116 0.000 1.027 268 E CA -0.222 56.137 56.400 -0.068 0.000 0.838 268 E CB 0.619 30.327 29.700 0.013 0.000 1.066 268 E HN 0.370 nan 8.360 nan 0.000 0.401 269 I N 4.233 124.562 120.570 -0.402 0.000 2.545 269 I HA 0.235 4.406 4.170 0.002 0.000 0.292 269 I C -1.181 174.766 176.117 -0.283 0.000 1.040 269 I CA -1.040 60.050 61.300 -0.351 0.000 1.068 269 I CB 1.348 39.055 38.000 -0.488 0.000 1.251 269 I HN 0.560 nan 8.210 nan 0.000 0.424 270 Y N 5.838 126.026 120.300 -0.187 0.000 2.320 270 Y HA 0.580 5.131 4.550 0.002 0.000 0.334 270 Y C -0.250 175.656 175.900 0.011 0.000 1.055 270 Y CA -0.588 57.462 58.100 -0.083 0.000 1.143 270 Y CB 1.464 39.892 38.460 -0.053 0.000 1.193 270 Y HN 0.324 nan 8.280 nan 0.000 0.477 271 L N 5.034 126.346 121.223 0.147 0.000 2.410 271 L HA 0.649 4.990 4.340 0.002 0.000 0.270 271 L C -1.814 175.135 176.870 0.130 0.000 0.983 271 L CA -0.678 54.269 54.840 0.178 0.000 0.822 271 L CB 1.417 43.638 42.059 0.270 0.000 1.285 271 L HN 0.546 nan 8.230 nan 0.000 0.409 272 L N 5.034 126.334 121.223 0.128 0.000 2.317 272 L HA 0.690 5.031 4.340 0.002 0.000 0.281 272 L C -0.416 176.527 176.870 0.122 0.000 1.024 272 L CA -0.640 54.276 54.840 0.127 0.000 0.810 272 L CB 1.632 43.757 42.059 0.110 0.000 1.240 272 L HN 0.837 nan 8.230 nan 0.000 0.427 273 C N -1.163 118.231 119.300 0.156 0.000 3.323 273 C HA 0.588 5.049 4.460 0.002 0.000 0.324 273 C C -0.474 174.662 174.990 0.243 0.000 1.428 273 C CA -1.069 58.038 59.018 0.149 0.000 1.368 273 C CB 1.689 29.487 27.740 0.096 0.000 1.731 273 C HN 0.652 nan 8.230 nan 0.000 0.455 274 D N 0.673 121.188 120.400 0.192 0.000 2.371 274 D HA 0.228 4.869 4.640 0.002 0.000 0.242 274 D C -0.119 176.306 176.300 0.208 0.000 1.218 274 D CA 0.053 54.209 54.000 0.259 0.000 0.945 274 D CB 0.534 41.424 40.800 0.151 0.000 1.137 274 D HN 0.646 nan 8.370 nan 0.000 0.464 275 K N 0.221 120.732 120.400 0.186 0.000 2.530 275 K HA 0.132 4.453 4.320 0.002 0.000 0.280 275 K C -0.489 176.009 176.600 -0.171 0.000 1.004 275 K CA 0.159 56.293 56.287 -0.254 0.000 1.071 275 K CB 0.048 32.455 32.500 -0.156 0.000 0.876 275 K HN 0.274 nan 8.250 nan 0.000 0.487 276 V N 0.420 120.186 119.914 -0.246 0.000 3.159 276 V HA 0.422 4.543 4.120 0.002 0.000 0.308 276 V C -1.395 174.616 176.094 -0.138 0.000 1.190 276 V CA -1.159 61.064 62.300 -0.129 0.000 1.037 276 V CB 1.879 33.662 31.823 -0.067 0.000 1.060 276 V HN 0.749 nan 8.190 nan 0.000 0.437 277 Q N 1.625 121.382 119.800 -0.073 0.000 2.322 277 Q HA 0.384 4.725 4.340 0.002 0.000 0.265 277 Q C 0.834 176.826 176.000 -0.013 0.000 0.985 277 Q CA -0.301 55.467 55.803 -0.058 0.000 0.849 277 Q CB 2.173 30.883 28.738 -0.047 0.000 1.274 277 Q HN 1.038 nan 8.270 nan 0.000 0.449 278 K N 2.460 122.858 120.400 -0.004 0.000 2.293 278 K HA -0.161 4.161 4.320 0.002 0.000 0.204 278 K C 0.165 176.798 176.600 0.055 0.000 1.045 278 K CA 1.894 58.212 56.287 0.052 0.000 0.933 278 K CB 0.296 32.823 32.500 0.045 0.000 0.736 278 K HN 0.394 nan 8.250 nan 0.000 0.463 279 D N 0.203 120.611 120.400 0.013 0.000 2.398 279 D HA -0.005 4.636 4.640 0.002 0.000 0.210 279 D C -0.153 176.137 176.300 -0.017 0.000 1.094 279 D CA 0.400 54.395 54.000 -0.008 0.000 0.839 279 D CB 0.458 41.246 40.800 -0.020 0.000 0.963 279 D HN 0.228 nan 8.370 nan 0.000 0.506 280 D N 0.723 121.121 120.400 -0.003 0.000 2.891 280 D HA 0.218 4.859 4.640 0.002 0.000 0.332 280 D C -1.011 175.297 176.300 0.014 0.000 1.369 280 D CA -0.335 53.660 54.000 -0.008 0.000 0.827 280 D CB 0.084 40.874 40.800 -0.015 0.000 1.141 280 D HN -0.053 nan 8.370 nan 0.000 0.464 281 I N 0.974 121.572 120.570 0.047 0.000 2.841 281 I HA 0.381 4.552 4.170 0.002 0.000 0.298 281 I C -1.892 174.330 176.117 0.175 0.000 1.304 281 I CA -0.348 61.011 61.300 0.098 0.000 1.019 281 I CB 1.734 39.802 38.000 0.113 0.000 1.282 281 I HN 0.095 nan 8.210 nan 0.000 0.432 282 Q N 6.487 126.395 119.800 0.179 0.000 2.435 282 Q HA 0.643 4.984 4.340 0.002 0.000 0.282 282 Q C -1.851 174.290 176.000 0.235 0.000 1.020 282 Q CA -0.934 55.019 55.803 0.250 0.000 0.820 282 Q CB 2.391 31.199 28.738 0.117 0.000 1.436 282 Q HN 0.590 nan 8.270 nan 0.000 0.395 283 I N 1.760 122.491 120.570 0.270 0.000 2.359 283 I HA 0.417 4.588 4.170 0.002 0.000 0.284 283 I C -0.364 175.800 176.117 0.079 0.000 1.018 283 I CA -0.563 60.747 61.300 0.016 0.000 1.173 283 I CB 1.359 39.149 38.000 -0.349 0.000 1.326 283 I HN 0.501 nan 8.210 nan 0.000 0.462 284 R N 5.931 126.407 120.500 -0.040 0.000 2.229 284 R HA 0.481 4.822 4.340 0.002 0.000 0.328 284 R C -1.419 174.762 176.300 -0.199 0.000 1.009 284 R CA -0.472 55.469 56.100 -0.265 0.000 0.864 284 R CB 0.844 31.025 30.300 -0.200 0.000 1.085 284 R HN 0.293 nan 8.270 nan 0.000 0.453 285 F N 5.377 125.137 119.950 -0.317 0.000 2.420 285 F HA 0.335 4.863 4.527 0.002 0.000 0.342 285 F C -0.276 175.496 175.800 -0.047 0.000 1.113 285 F CA -0.216 57.729 58.000 -0.092 0.000 1.059 285 F CB 1.089 40.110 39.000 0.036 0.000 1.128 285 F HN 0.433 nan 8.300 nan 0.000 0.475 286 Y N 0.052 120.503 120.300 0.252 0.000 2.597 286 Y HA 0.719 5.270 4.550 0.002 0.000 0.340 286 Y C -1.470 174.769 175.900 0.565 0.000 1.097 286 Y CA -1.445 56.816 58.100 0.268 0.000 1.037 286 Y CB 1.677 40.171 38.460 0.056 0.000 1.305 286 Y HN 0.587 nan 8.280 nan 0.000 0.463 287 E N 1.990 122.651 120.200 0.767 0.000 2.291 287 E HA 0.228 4.579 4.350 0.002 0.000 0.276 287 E C -1.659 175.237 176.600 0.493 0.000 0.896 287 E CA -0.799 55.973 56.400 0.619 0.000 0.774 287 E CB 1.805 31.861 29.700 0.594 0.000 1.227 287 E HN 0.760 nan 8.360 nan 0.000 0.413 288 E N 3.226 123.679 120.200 0.422 0.000 2.414 288 E HA 0.014 4.366 4.350 0.002 0.000 0.263 288 E C -0.706 176.029 176.600 0.225 0.000 1.000 288 E CA 0.421 56.992 56.400 0.286 0.000 0.914 288 E CB 0.625 30.474 29.700 0.249 0.000 0.948 288 E HN 0.324 nan 8.360 nan 0.000 0.444 289 E N 3.232 123.536 120.200 0.173 0.000 2.243 289 E HA 0.151 4.502 4.350 0.002 0.000 0.260 289 E C 0.615 177.274 176.600 0.098 0.000 0.985 289 E CA -0.554 55.926 56.400 0.133 0.000 0.858 289 E CB 0.744 30.518 29.700 0.122 0.000 1.210 289 E HN 0.620 nan 8.360 nan 0.000 0.411 290 E N 0.787 121.034 120.200 0.077 0.000 2.058 290 E HA -0.228 4.124 4.350 0.002 0.000 0.194 290 E C 1.127 177.758 176.600 0.052 0.000 0.997 290 E CA 1.598 58.034 56.400 0.060 0.000 0.801 290 E CB -0.117 29.612 29.700 0.048 0.000 0.746 290 E HN 0.401 nan 8.360 nan 0.000 0.450 291 N N -0.247 118.482 118.700 0.049 0.000 2.521 291 N HA -0.016 4.726 4.740 0.002 0.000 0.188 291 N C 1.081 176.616 175.510 0.041 0.000 1.146 291 N CA 1.042 54.116 53.050 0.040 0.000 0.893 291 N CB 0.483 38.992 38.487 0.036 0.000 0.975 291 N HN 0.255 nan 8.380 nan 0.000 0.451 292 G N -2.243 106.587 108.800 0.050 0.000 2.217 292 G HA2 -0.199 3.762 3.960 0.002 0.000 0.246 292 G HA3 -0.199 3.762 3.960 0.002 0.000 0.246 292 G C 0.457 175.385 174.900 0.046 0.000 0.990 292 G CA 0.047 45.174 45.100 0.045 0.000 0.627 292 G HN 0.807 nan 8.290 nan 0.000 0.522 293 G N -0.869 107.962 108.800 0.053 0.000 2.588 293 G HA2 0.724 4.685 3.960 0.002 0.000 0.278 293 G HA3 0.724 4.685 3.960 0.002 0.000 0.278 293 G C 0.048 174.998 174.900 0.084 0.000 1.307 293 G CA 0.645 45.777 45.100 0.053 0.000 1.016 293 G HN 1.716 nan 8.290 nan 0.000 0.503 294 V N -3.614 116.352 119.914 0.087 0.000 2.808 294 V HA 0.680 4.801 4.120 0.002 0.000 0.308 294 V C -1.255 174.937 176.094 0.163 0.000 1.099 294 V CA -1.372 61.014 62.300 0.144 0.000 0.920 294 V CB 1.497 33.374 31.823 0.089 0.000 1.014 294 V HN 0.889 nan 8.190 nan 0.000 0.425 295 W N 5.123 126.473 121.300 0.083 0.000 2.315 295 W HA 0.727 5.388 4.660 0.002 0.000 0.316 295 W C 0.011 176.582 176.519 0.087 0.000 1.211 295 W CA 0.175 57.547 57.345 0.044 0.000 1.201 295 W CB 1.085 30.542 29.460 -0.006 0.000 1.184 295 W HN 0.988 nan 8.180 nan 0.000 0.544 296 E N 4.691 124.144 120.200 -1.245 0.000 2.356 296 E HA 0.774 5.126 4.350 0.002 0.000 0.275 296 E C -0.941 174.719 176.600 -1.566 0.000 0.904 296 E CA -1.290 54.370 56.400 -1.233 0.000 0.757 296 E CB 1.752 31.097 29.700 -0.591 0.000 1.232 296 E HN 0.651 nan 8.360 nan 0.000 0.442 297 G N 1.492 109.522 108.800 -1.283 0.000 2.659 297 G HA2 0.617 4.578 3.960 0.002 0.000 0.296 297 G HA3 0.617 4.578 3.960 0.002 0.000 0.296 297 G C -1.703 172.890 174.900 -0.512 0.000 1.369 297 G CA -0.792 43.922 45.100 -0.644 0.000 0.937 297 G HN 0.321 nan 8.290 nan 0.000 0.485 298 F N 0.319 120.262 119.950 -0.011 0.000 2.508 298 F HA 0.602 5.130 4.527 0.002 0.000 0.325 298 F C 1.029 176.893 175.800 0.108 0.000 1.090 298 F CA -0.579 57.463 58.000 0.070 0.000 0.945 298 F CB 2.295 41.294 39.000 -0.002 0.000 1.156 298 F HN 0.631 nan 8.300 nan 0.000 0.463 299 G N 1.028 110.032 108.800 0.340 0.000 2.398 299 G HA2 0.221 4.182 3.960 0.002 0.000 0.246 299 G HA3 0.221 4.182 3.960 0.002 0.000 0.246 299 G C -1.078 174.069 174.900 0.413 0.000 1.289 299 G CA -0.278 45.001 45.100 0.298 0.000 0.869 299 G HN 0.636 nan 8.290 nan 0.000 0.543 300 D N 1.164 121.828 120.400 0.441 0.000 2.277 300 D HA 0.582 5.223 4.640 0.002 0.000 0.249 300 D C -0.215 176.375 176.300 0.483 0.000 1.134 300 D CA -0.114 54.076 54.000 0.316 0.000 0.863 300 D CB 0.317 41.241 40.800 0.208 0.000 1.143 300 D HN 0.338 nan 8.370 nan 0.000 0.458 301 F N 0.657 120.691 119.950 0.139 0.000 2.799 301 F HA 0.405 4.933 4.527 0.002 0.000 0.316 301 F C -1.437 174.404 175.800 0.068 0.000 1.155 301 F CA -1.221 56.854 58.000 0.125 0.000 0.916 301 F CB 0.584 39.697 39.000 0.188 0.000 1.294 301 F HN 0.155 nan 8.300 nan 0.000 0.447 302 S N 1.772 117.583 115.700 0.186 0.000 2.549 302 S HA 0.576 5.047 4.470 0.002 0.000 0.297 302 S C -1.777 172.937 174.600 0.191 0.000 1.115 302 S CA -1.780 56.455 58.200 0.059 0.000 1.059 302 S CB 1.474 64.711 63.200 0.062 0.000 1.046 302 S HN 0.610 nan 8.310 nan 0.000 0.506 303 P HA -0.131 nan 4.420 nan 0.000 0.221 303 P C 1.170 178.551 177.300 0.135 0.000 1.141 303 P CA 1.394 64.578 63.100 0.140 0.000 0.794 303 P CB -0.609 31.122 31.700 0.050 0.000 0.764 304 T N -5.060 109.563 114.554 0.115 0.000 3.088 304 T HA 0.003 4.354 4.350 0.002 0.000 0.259 304 T C 1.279 176.048 174.700 0.115 0.000 1.122 304 T CA 0.450 62.605 62.100 0.093 0.000 1.095 304 T CB -0.554 68.356 68.868 0.069 0.000 0.930 304 T HN 0.026 nan 8.240 nan 0.000 0.508 305 D N 1.209 121.710 120.400 0.168 0.000 2.355 305 D HA 0.103 4.745 4.640 0.002 0.000 0.218 305 D C 0.108 176.457 176.300 0.081 0.000 1.004 305 D CA 0.207 54.286 54.000 0.132 0.000 0.880 305 D CB 0.376 41.300 40.800 0.207 0.000 0.911 305 D HN 0.309 nan 8.370 nan 0.000 0.528 306 V N 1.704 121.688 119.914 0.117 0.000 2.389 306 V HA 0.010 4.131 4.120 0.002 0.000 0.264 306 V C -0.076 176.064 176.094 0.078 0.000 1.049 306 V CA -0.446 61.892 62.300 0.062 0.000 0.932 306 V CB 0.577 32.449 31.823 0.082 0.000 1.011 306 V HN 0.098 nan 8.190 nan 0.000 0.475 307 H N 6.816 125.879 119.070 -0.011 0.000 2.705 307 H HA 0.335 4.892 4.556 0.002 0.000 0.291 307 H C 0.881 176.239 175.328 0.050 0.000 1.085 307 H CA -0.402 55.657 56.048 0.019 0.000 1.357 307 H CB 0.091 29.864 29.762 0.019 0.000 1.419 307 H HN 0.527 nan 8.280 nan 0.000 0.462 308 R N 4.440 124.714 120.500 -0.376 0.000 3.484 308 R HA -0.313 4.028 4.340 0.002 0.000 0.260 308 R C 0.151 176.376 176.300 -0.125 0.000 1.053 308 R CA 1.203 57.150 56.100 -0.255 0.000 0.703 308 R CB -2.081 28.016 30.300 -0.339 0.000 1.089 308 R HN 1.052 nan 8.270 nan 0.000 0.459 309 Q N -3.289 116.401 119.800 -0.183 0.000 2.305 309 Q HA -0.258 4.083 4.340 0.002 0.000 0.203 309 Q C -0.014 175.671 176.000 -0.526 0.000 0.663 309 Q CA 1.898 57.474 55.803 -0.378 0.000 1.389 309 Q CB -1.215 27.171 28.738 -0.587 0.000 1.566 309 Q HN 0.483 nan 8.270 nan 0.000 0.755 310 F N -1.315 118.651 119.950 0.028 0.000 2.798 310 F HA 0.558 5.086 4.527 0.002 0.000 0.328 310 F C 0.587 176.428 175.800 0.069 0.000 1.098 310 F CA 0.385 58.415 58.000 0.049 0.000 1.172 310 F CB 1.432 40.464 39.000 0.053 0.000 1.072 310 F HN 0.113 nan 8.300 nan 0.000 0.555 311 A N 0.440 123.390 122.820 0.216 0.000 2.594 311 A HA 0.832 5.153 4.320 0.002 0.000 0.295 311 A C -1.422 176.185 177.584 0.038 0.000 1.071 311 A CA -0.468 51.652 52.037 0.139 0.000 0.685 311 A CB 1.372 20.468 19.000 0.161 0.000 1.285 311 A HN 0.079 nan 8.150 nan 0.000 0.405 312 I N 1.056 121.603 120.570 -0.038 0.000 2.569 312 I HA 0.449 4.621 4.170 0.002 0.000 0.290 312 I C -0.972 175.046 176.117 -0.166 0.000 1.088 312 I CA -1.003 60.203 61.300 -0.157 0.000 1.047 312 I CB 2.202 40.006 38.000 -0.327 0.000 1.237 312 I HN 0.332 nan 8.210 nan 0.000 0.421 313 V N 6.823 126.580 119.914 -0.262 0.000 2.398 313 V HA 0.577 4.698 4.120 0.002 0.000 0.286 313 V C -0.530 175.486 176.094 -0.130 0.000 1.026 313 V CA -0.377 61.674 62.300 -0.414 0.000 0.868 313 V CB 1.161 32.640 31.823 -0.572 0.000 0.982 313 V HN 0.624 nan 8.190 nan 0.000 0.443 314 F N 2.730 122.616 119.950 -0.106 0.000 2.779 314 F HA 0.777 5.306 4.527 0.002 0.000 0.316 314 F C -1.016 174.852 175.800 0.113 0.000 1.164 314 F CA -1.546 56.491 58.000 0.061 0.000 0.924 314 F CB 1.625 40.659 39.000 0.057 0.000 1.348 314 F HN 0.213 nan 8.300 nan 0.000 0.467 315 K N 1.048 121.642 120.400 0.323 0.000 2.207 315 K HA 0.528 4.849 4.320 0.002 0.000 0.255 315 K C -0.629 176.196 176.600 0.375 0.000 0.941 315 K CA -0.870 55.526 56.287 0.182 0.000 0.825 315 K CB 1.992 34.578 32.500 0.143 0.000 1.119 315 K HN 0.857 nan 8.250 nan 0.000 0.430 316 T N 0.225 114.891 114.554 0.187 0.000 2.926 316 T HA 0.203 4.554 4.350 0.002 0.000 0.307 316 T C -1.982 172.710 174.700 -0.014 0.000 1.059 316 T CA -1.276 60.835 62.100 0.018 0.000 1.122 316 T CB 0.563 69.379 68.868 -0.088 0.000 0.972 316 T HN 0.334 nan 8.240 nan 0.000 0.545 317 P HA 0.281 nan 4.420 nan 0.000 0.278 317 P C -0.691 176.665 177.300 0.094 0.000 1.258 317 P CA -0.851 62.255 63.100 0.011 0.000 0.811 317 P CB 0.948 32.640 31.700 -0.013 0.000 1.063 318 K N 1.562 122.029 120.400 0.111 0.000 2.298 318 K HA 0.085 4.406 4.320 0.002 0.000 0.280 318 K C -0.266 176.342 176.600 0.013 0.000 1.032 318 K CA -0.429 55.892 56.287 0.058 0.000 0.958 318 K CB 0.041 32.566 32.500 0.041 0.000 0.978 318 K HN 0.332 nan 8.250 nan 0.000 0.472 319 Y N 3.410 123.413 120.300 -0.495 0.000 2.385 319 Y HA -0.046 4.505 4.550 0.002 0.000 0.346 319 Y C 1.261 176.774 175.900 -0.645 0.000 1.270 319 Y CA 0.188 57.708 58.100 -0.967 0.000 1.472 319 Y CB 0.905 38.539 38.460 -1.376 0.000 1.354 319 Y HN 0.728 nan 8.280 nan 0.000 0.611 320 K N 0.556 119.821 120.400 -1.892 0.000 2.283 320 K HA -0.095 4.226 4.320 0.002 0.000 0.202 320 K C -0.417 175.749 176.600 -0.723 0.000 1.048 320 K CA 1.745 57.342 56.287 -1.150 0.000 0.948 320 K CB 0.108 31.802 32.500 -1.344 0.000 0.742 320 K HN 0.486 nan 8.250 nan 0.000 0.458 321 D N 1.206 121.146 120.400 -0.767 0.000 2.358 321 D HA 0.086 4.727 4.640 0.002 0.000 0.253 321 D C 0.267 176.537 176.300 -0.051 0.000 1.288 321 D CA -0.738 53.098 54.000 -0.274 0.000 0.950 321 D CB 0.998 41.679 40.800 -0.198 0.000 1.197 321 D HN 0.334 nan 8.370 nan 0.000 0.550 322 I N 0.304 120.836 120.570 -0.064 0.000 3.616 322 I HA 0.168 4.339 4.170 0.002 0.000 0.306 322 I C -0.021 176.091 176.117 -0.008 0.000 1.232 322 I CA 0.114 61.401 61.300 -0.022 0.000 1.182 322 I CB -0.114 37.869 38.000 -0.029 0.000 1.007 322 I HN 0.014 nan 8.210 nan 0.000 0.479 323 N N 1.960 120.657 118.700 -0.004 0.000 2.317 323 N HA 0.220 4.961 4.740 0.002 0.000 0.199 323 N C 1.054 176.570 175.510 0.011 0.000 1.145 323 N CA -0.028 53.023 53.050 0.001 0.000 0.882 323 N CB 0.610 39.093 38.487 -0.007 0.000 1.113 323 N HN 0.513 nan 8.380 nan 0.000 0.486 324 I N 1.125 121.709 120.570 0.023 0.000 3.115 324 I HA -0.164 4.008 4.170 0.002 0.000 0.315 324 I C 1.268 177.394 176.117 0.016 0.000 1.211 324 I CA 0.696 62.010 61.300 0.024 0.000 1.453 324 I CB 0.393 38.413 38.000 0.034 0.000 1.307 324 I HN -0.032 nan 8.210 nan 0.000 0.568 325 T N 0.417 114.980 114.554 0.015 0.000 2.985 325 T HA 0.341 4.692 4.350 0.002 0.000 0.254 325 T C 0.411 175.120 174.700 0.015 0.000 1.021 325 T CA -0.205 61.904 62.100 0.015 0.000 0.957 325 T CB 0.162 69.037 68.868 0.011 0.000 1.047 325 T HN 0.618 nan 8.240 nan 0.000 0.511 326 K N 1.993 122.399 120.400 0.011 0.000 2.318 326 K HA 0.678 4.999 4.320 0.002 0.000 0.249 326 K C -3.026 173.574 176.600 0.000 0.000 0.942 326 K CA -2.523 53.768 56.287 0.006 0.000 0.808 326 K CB 1.437 33.939 32.500 0.002 0.000 1.189 326 K HN -0.043 nan 8.250 nan 0.000 0.428 327 P HA 0.118 nan 4.420 nan 0.000 0.268 327 P C -1.377 175.892 177.300 -0.052 0.000 1.208 327 P CA -0.226 62.870 63.100 -0.005 0.000 0.777 327 P CB 0.699 32.406 31.700 0.012 0.000 0.875 328 A N 1.756 124.504 122.820 -0.120 0.000 2.319 328 A HA 0.511 4.833 4.320 0.002 0.000 0.310 328 A C -0.046 177.469 177.584 -0.116 0.000 1.152 328 A CA -0.405 51.541 52.037 -0.152 0.000 0.783 328 A CB 0.716 19.505 19.000 -0.352 0.000 1.184 328 A HN 0.388 nan 8.150 nan 0.000 0.474 329 S N 1.369 117.027 115.700 -0.071 0.000 2.537 329 S HA 0.658 5.129 4.470 0.002 0.000 0.275 329 S C 0.224 174.774 174.600 -0.083 0.000 1.272 329 S CA 0.173 58.314 58.200 -0.098 0.000 1.050 329 S CB 0.434 63.547 63.200 -0.145 0.000 0.961 329 S HN 1.818 nan 8.310 nan 0.000 0.496 330 V N 2.368 122.226 119.914 -0.095 0.000 3.084 330 V HA 0.818 4.939 4.120 0.002 0.000 0.311 330 V C -1.509 174.326 176.094 -0.430 0.000 1.311 330 V CA -1.054 61.218 62.300 -0.046 0.000 1.062 330 V CB 1.126 33.191 31.823 0.404 0.000 1.113 330 V HN 0.720 nan 8.190 nan 0.000 0.468 331 F N -0.539 119.297 119.950 -0.190 0.000 2.561 331 F HA 0.886 5.414 4.527 0.002 0.000 0.321 331 F C -0.163 175.357 175.800 -0.467 0.000 1.065 331 F CA -0.823 56.912 58.000 -0.441 0.000 0.934 331 F CB 2.316 40.737 39.000 -0.964 0.000 1.215 331 F HN 0.413 nan 8.300 nan 0.000 0.471 332 V N 1.688 121.475 119.914 -0.213 0.000 2.789 332 V HA 0.653 4.774 4.120 0.002 0.000 0.311 332 V C -1.066 174.913 176.094 -0.191 0.000 1.073 332 V CA -0.741 61.276 62.300 -0.472 0.000 0.921 332 V CB 1.875 33.251 31.823 -0.745 0.000 1.009 332 V HN 0.811 nan 8.190 nan 0.000 0.426 333 Q N 3.070 122.773 119.800 -0.163 0.000 2.472 333 Q HA 0.656 4.997 4.340 0.002 0.000 0.281 333 Q C -2.182 173.790 176.000 -0.047 0.000 0.997 333 Q CA -1.030 54.753 55.803 -0.033 0.000 0.828 333 Q CB 2.130 30.927 28.738 0.099 0.000 1.443 333 Q HN 0.406 nan 8.270 nan 0.000 0.390 334 L N 1.829 123.040 121.223 -0.020 0.000 2.417 334 L HA 0.504 4.845 4.340 0.002 0.000 0.268 334 L C -0.027 176.858 176.870 0.025 0.000 1.158 334 L CA 0.489 55.327 54.840 -0.004 0.000 0.819 334 L CB 0.879 42.939 42.059 0.002 0.000 1.112 334 L HN 0.716 nan 8.230 nan 0.000 0.458 335 R N 3.013 123.543 120.500 0.049 0.000 2.515 335 R HA 0.385 4.726 4.340 0.002 0.000 0.291 335 R C -0.846 175.481 176.300 0.046 0.000 1.046 335 R CA -0.826 55.305 56.100 0.052 0.000 0.914 335 R CB 1.240 31.589 30.300 0.082 0.000 1.191 335 R HN 0.675 nan 8.270 nan 0.000 0.435 336 R N 3.063 123.577 120.500 0.023 0.000 2.390 336 R HA 0.156 4.497 4.340 0.002 0.000 0.291 336 R C 0.648 176.949 176.300 0.001 0.000 1.070 336 R CA 0.040 56.147 56.100 0.012 0.000 1.014 336 R CB 0.950 31.251 30.300 0.003 0.000 1.007 336 R HN 0.631 nan 8.270 nan 0.000 0.466 337 K N 0.930 121.323 120.400 -0.011 0.000 2.076 337 K HA -0.081 4.240 4.320 0.002 0.000 0.204 337 K C 1.841 178.424 176.600 -0.029 0.000 1.051 337 K CA 1.586 57.855 56.287 -0.029 0.000 0.949 337 K CB 0.126 32.597 32.500 -0.049 0.000 0.726 337 K HN 0.699 nan 8.250 nan 0.000 0.443 338 S N 1.643 117.329 115.700 -0.025 0.000 2.442 338 S HA -0.139 4.332 4.470 0.002 0.000 0.236 338 S C 0.973 175.561 174.600 -0.021 0.000 1.007 338 S CA 1.705 59.891 58.200 -0.024 0.000 0.965 338 S CB -0.228 62.960 63.200 -0.021 0.000 0.773 338 S HN 0.418 nan 8.310 nan 0.000 0.504 339 D N -0.514 119.876 120.400 -0.018 0.000 2.516 339 D HA 0.219 4.860 4.640 0.002 0.000 0.241 339 D C 0.608 176.898 176.300 -0.016 0.000 1.246 339 D CA -0.365 53.626 54.000 -0.016 0.000 0.808 339 D CB -0.909 39.883 40.800 -0.013 0.000 1.147 339 D HN 0.307 nan 8.370 nan 0.000 0.527 340 L N -0.404 120.810 121.223 -0.014 0.000 4.179 340 L HA -0.254 4.087 4.340 0.002 0.000 0.418 340 L C 0.095 176.957 176.870 -0.012 0.000 1.168 340 L CA 0.496 55.328 54.840 -0.012 0.000 0.972 340 L CB -1.537 40.511 42.059 -0.019 0.000 2.005 340 L HN 0.130 nan 8.230 nan 0.000 0.935 341 E N 0.791 120.986 120.200 -0.009 0.000 2.374 341 E HA 0.484 4.835 4.350 0.002 0.000 0.260 341 E C 0.507 177.105 176.600 -0.002 0.000 1.101 341 E CA 0.555 56.950 56.400 -0.009 0.000 0.907 341 E CB 0.866 30.563 29.700 -0.005 0.000 1.014 341 E HN 0.239 nan 8.360 nan 0.000 0.427 342 T N -0.825 113.727 114.554 -0.004 0.000 2.883 342 T HA 0.610 4.961 4.350 0.002 0.000 0.296 342 T C -0.066 174.642 174.700 0.013 0.000 1.117 342 T CA -0.612 61.491 62.100 0.006 0.000 1.006 342 T CB 1.104 69.971 68.868 -0.002 0.000 1.191 342 T HN 0.428 nan 8.240 nan 0.000 0.508 343 S N 0.012 115.725 115.700 0.022 0.000 2.655 343 S HA 0.386 4.857 4.470 0.002 0.000 0.265 343 S C 0.136 174.758 174.600 0.036 0.000 1.240 343 S CA -0.810 57.407 58.200 0.028 0.000 0.986 343 S CB 0.339 63.556 63.200 0.028 0.000 0.985 343 S HN 1.000 nan 8.310 nan 0.000 0.562 344 E N 0.895 121.118 120.200 0.039 0.000 2.373 344 E HA 0.256 4.607 4.350 0.002 0.000 0.267 344 E C -2.404 174.239 176.600 0.072 0.000 1.032 344 E CA -1.967 54.461 56.400 0.047 0.000 0.889 344 E CB 0.114 29.841 29.700 0.044 0.000 0.984 344 E HN 0.369 nan 8.360 nan 0.000 0.425 345 P HA 0.020 nan 4.420 nan 0.000 0.266 345 P C -1.227 176.180 177.300 0.179 0.000 1.195 345 P CA 0.187 63.380 63.100 0.155 0.000 0.768 345 P CB 0.575 32.337 31.700 0.104 0.000 0.838 346 K N 3.714 124.207 120.400 0.155 0.000 2.267 346 K HA 0.645 4.966 4.320 0.002 0.000 0.246 346 K C -2.771 173.880 176.600 0.085 0.000 0.954 346 K CA -2.592 53.757 56.287 0.104 0.000 0.824 346 K CB 0.863 33.395 32.500 0.054 0.000 1.167 346 K HN 0.156 nan 8.250 nan 0.000 0.431 347 P HA 0.336 nan 4.420 nan 0.000 0.298 347 P C -1.439 175.819 177.300 -0.069 0.000 1.314 347 P CA -0.402 62.600 63.100 -0.164 0.000 0.854 347 P CB 0.601 32.192 31.700 -0.181 0.000 1.019 348 F N 3.448 123.253 119.950 -0.242 0.000 2.520 348 F HA 0.517 5.045 4.527 0.002 0.000 0.322 348 F C -1.245 174.452 175.800 -0.171 0.000 1.103 348 F CA -1.047 56.862 58.000 -0.151 0.000 0.926 348 F CB 1.444 40.395 39.000 -0.082 0.000 1.154 348 F HN 0.098 nan 8.300 nan 0.000 0.453 349 L N 7.239 128.068 121.223 -0.656 0.000 2.298 349 L HA 0.405 4.746 4.340 0.002 0.000 0.284 349 L C -1.743 174.917 176.870 -0.349 0.000 1.013 349 L CA -0.523 54.107 54.840 -0.351 0.000 0.824 349 L CB 0.898 42.809 42.059 -0.246 0.000 1.221 349 L HN 0.625 nan 8.230 nan 0.000 0.418 350 Y N 5.484 125.691 120.300 -0.155 0.000 2.367 350 Y HA 0.345 4.896 4.550 0.002 0.000 0.342 350 Y C 0.021 175.775 175.900 -0.244 0.000 0.979 350 Y CA -0.232 57.717 58.100 -0.252 0.000 1.161 350 Y CB 0.805 38.977 38.460 -0.481 0.000 1.155 350 Y HN 0.475 nan 8.280 nan 0.000 0.503 351 Y N 2.727 123.037 120.300 0.017 0.000 2.453 351 Y HA 0.761 5.312 4.550 0.002 0.000 0.326 351 Y C -2.805 173.095 175.900 0.000 0.000 1.186 351 Y CA -4.231 53.853 58.100 -0.025 0.000 1.200 351 Y CB -0.025 38.408 38.460 -0.044 0.000 1.247 351 Y HN 0.392 nan 8.280 nan 0.000 0.482 352 P HA -0.001 nan 4.420 nan 0.000 0.268 352 P C -0.748 176.613 177.300 0.102 0.000 1.208 352 P CA -0.279 62.866 63.100 0.074 0.000 0.777 352 P CB 0.553 32.293 31.700 0.068 0.000 0.875 353 E N 2.426 122.656 120.200 0.050 0.000 2.316 353 E HA 0.144 4.495 4.350 0.002 0.000 0.275 353 E C -0.558 176.080 176.600 0.064 0.000 1.029 353 E CA -0.440 55.994 56.400 0.056 0.000 0.871 353 E CB 0.212 29.928 29.700 0.027 0.000 1.022 353 E HN 0.388 nan 8.360 nan 0.000 0.418 354 I N 6.333 126.949 120.570 0.076 0.000 2.257 354 I HA 0.137 4.308 4.170 0.002 0.000 0.290 354 I C -0.430 175.710 176.117 0.037 0.000 1.137 354 I CA -0.219 61.113 61.300 0.054 0.000 1.255 354 I CB -0.475 37.557 38.000 0.054 0.000 1.485 354 I HN 0.467 nan 8.210 nan 0.000 0.534 355 K N 0.000 120.418 120.400 0.029 0.000 2.780 355 K HA 0.000 4.321 4.320 0.002 0.000 0.191 355 K CA 0.000 56.300 56.287 0.022 0.000 0.838 355 K CB 0.000 32.512 32.500 0.020 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543