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_D 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 0.000 174.606 174.600 0.011 0.000 1.055 249 S CA 0.000 58.204 58.200 0.007 0.000 1.107 249 S CB 0.000 63.206 63.200 0.009 0.000 0.593 250 N N 2.886 121.598 118.700 0.019 0.000 2.530 250 N HA 0.355 5.095 4.740 0.000 0.000 0.277 250 N C -0.655 174.869 175.510 0.024 0.000 1.168 250 N CA -0.071 52.992 53.050 0.020 0.000 0.979 250 N CB 0.605 39.107 38.487 0.026 0.000 1.141 250 N HN 0.532 nan 8.380 nan 0.000 0.459 251 L N 0.563 121.799 121.223 0.022 0.000 2.307 251 L HA 0.444 4.784 4.340 0.000 0.000 0.284 251 L C 0.317 177.206 176.870 0.032 0.000 1.023 251 L CA -0.552 54.302 54.840 0.024 0.000 0.810 251 L CB 1.220 43.289 42.059 0.016 0.000 1.231 251 L HN 0.613 nan 8.230 nan 0.000 0.423 252 K N 3.958 124.383 120.400 0.041 0.000 2.535 252 K HA 0.506 4.826 4.320 0.000 0.000 0.251 252 K C -1.364 175.267 176.600 0.052 0.000 0.942 252 K CA -0.522 55.793 56.287 0.046 0.000 0.798 252 K CB 2.022 34.554 32.500 0.053 0.000 1.267 252 K HN 0.497 nan 8.250 nan 0.000 0.434 253 I N 5.771 126.368 120.570 0.046 0.000 2.297 253 I HA 0.072 4.242 4.170 0.000 0.000 0.291 253 I C 1.260 177.411 176.117 0.058 0.000 1.033 253 I CA -0.412 60.918 61.300 0.051 0.000 1.253 253 I CB 1.406 39.430 38.000 0.040 0.000 1.396 253 I HN 0.515 nan 8.210 nan 0.000 0.476 254 V N 3.121 123.075 119.914 0.067 0.000 3.650 254 V HA 0.359 4.479 4.120 0.000 0.000 0.271 254 V C 0.648 176.777 176.094 0.057 0.000 1.281 254 V CA 0.211 62.546 62.300 0.058 0.000 1.120 254 V CB -0.400 31.458 31.823 0.057 0.000 0.856 254 V HN 0.877 nan 8.190 nan 0.000 0.443 255 R N -0.351 120.191 120.500 0.071 0.000 3.197 255 R HA 0.585 4.925 4.340 0.000 0.000 0.261 255 R C -1.994 174.366 176.300 0.100 0.000 1.015 255 R CA -0.467 55.677 56.100 0.073 0.000 0.949 255 R CB 1.311 31.648 30.300 0.062 0.000 1.256 255 R HN 0.334 nan 8.270 nan 0.000 0.514 256 M N 2.972 122.632 119.600 0.100 0.000 2.386 256 M HA 0.218 4.698 4.480 0.000 0.000 0.293 256 M C 0.196 176.555 176.300 0.098 0.000 1.120 256 M CA -0.807 54.574 55.300 0.134 0.000 0.909 256 M CB 2.078 34.781 32.600 0.172 0.000 1.661 256 M HN 0.764 nan 8.290 nan 0.000 0.452 257 D N 1.392 121.852 120.400 0.100 0.000 2.219 257 D HA -0.087 4.553 4.640 0.000 0.000 0.205 257 D C 0.357 176.676 176.300 0.031 0.000 0.970 257 D CA 1.300 55.325 54.000 0.041 0.000 0.851 257 D CB 0.531 41.333 40.800 0.003 0.000 0.943 257 D HN 0.517 nan 8.370 nan 0.000 0.488 258 R N -1.358 119.183 120.500 0.069 0.000 2.668 258 R HA 0.350 4.690 4.340 0.000 0.000 0.272 258 R C -0.587 175.771 176.300 0.096 0.000 1.019 258 R CA -0.102 56.029 56.100 0.052 0.000 0.894 258 R CB 1.673 32.004 30.300 0.052 0.000 1.228 258 R HN 0.039 nan 8.270 nan 0.000 0.460 259 T N -1.025 113.504 114.554 -0.041 0.000 3.170 259 T HA 0.517 4.867 4.350 0.000 0.000 0.288 259 T C -0.128 174.059 174.700 -0.854 0.000 0.992 259 T CA -0.070 61.925 62.100 -0.174 0.000 0.909 259 T CB 0.772 69.583 68.868 -0.095 0.000 1.133 259 T HN 0.459 nan 8.240 nan 0.000 0.530 260 A N -0.157 122.271 122.820 -0.654 0.000 2.479 260 A HA 1.028 5.348 4.320 0.000 0.000 0.296 260 A C -0.023 177.361 177.584 -0.333 0.000 1.121 260 A CA -0.589 51.034 52.037 -0.689 0.000 0.743 260 A CB 1.598 20.515 19.000 -0.139 0.000 1.323 260 A HN 0.887 nan 8.150 nan 0.000 0.415 261 G N -1.419 107.196 108.800 -0.309 0.000 2.601 261 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 261 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 261 G C -1.017 173.343 174.900 -0.900 0.000 1.456 261 G CA -0.008 44.935 45.100 -0.261 0.000 0.804 261 G HN 1.449 nan 8.290 nan 0.000 0.499 262 C N 1.156 120.054 119.300 -0.669 0.000 2.601 262 C HA 0.423 4.883 4.460 0.000 0.000 0.409 262 C C 2.424 177.372 174.990 -0.070 0.000 1.293 262 C CA 0.144 58.826 59.018 -0.561 0.000 2.101 262 C CB 0.134 27.754 27.740 -0.200 0.000 2.639 262 C HN 1.276 nan 8.230 nan 0.000 0.592 263 V N 3.605 123.489 119.914 -0.050 0.000 2.688 263 V HA -0.112 4.008 4.120 0.000 0.000 0.256 263 V C 1.971 178.058 176.094 -0.012 0.000 1.084 263 V CA 2.579 64.857 62.300 -0.035 0.000 1.103 263 V CB -1.843 29.927 31.823 -0.087 0.000 0.688 263 V HN 1.037 nan 8.190 nan 0.000 0.480 264 T N -2.111 112.445 114.554 0.003 0.000 3.051 264 T HA 0.297 4.647 4.350 0.000 0.000 0.269 264 T C 1.356 176.081 174.700 0.042 0.000 1.127 264 T CA 0.871 62.981 62.100 0.016 0.000 1.107 264 T CB -1.130 67.749 68.868 0.017 0.000 0.898 264 T HN 1.864 nan 8.240 nan 0.000 0.517 265 G N 0.409 109.257 108.800 0.080 0.000 2.806 265 G HA2 0.252 4.212 3.960 0.000 0.000 0.236 265 G HA3 0.252 4.212 3.960 0.000 0.000 0.236 265 G C 0.758 175.698 174.900 0.066 0.000 1.387 265 G CA 0.037 45.196 45.100 0.098 0.000 0.884 265 G HN 1.696 nan 8.290 nan 0.000 0.560 266 G N -1.601 107.239 108.800 0.067 0.000 2.195 266 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 266 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 266 G C 0.259 175.191 174.900 0.052 0.000 0.984 266 G CA 1.306 46.444 45.100 0.062 0.000 0.633 266 G HN 1.200 nan 8.290 nan 0.000 0.525 267 E N 0.771 120.998 120.200 0.046 0.000 2.331 267 E HA 0.417 4.767 4.350 0.000 0.000 0.272 267 E C 0.195 176.790 176.600 -0.008 0.000 1.036 267 E CA -0.311 56.108 56.400 0.033 0.000 0.864 267 E CB 1.002 30.731 29.700 0.049 0.000 1.035 267 E HN 0.455 nan 8.360 nan 0.000 0.408 268 E N 3.296 123.485 120.200 -0.019 0.000 2.259 268 E HA 0.270 4.620 4.350 0.000 0.000 0.281 268 E C -0.966 175.555 176.600 -0.131 0.000 1.027 268 E CA -0.221 56.131 56.400 -0.080 0.000 0.838 268 E CB 0.625 30.331 29.700 0.010 0.000 1.066 268 E HN 0.368 nan 8.360 nan 0.000 0.401 269 I N 4.173 124.496 120.570 -0.413 0.000 2.545 269 I HA 0.235 4.405 4.170 0.000 0.000 0.292 269 I C -1.199 174.769 176.117 -0.248 0.000 1.040 269 I CA -1.038 60.050 61.300 -0.353 0.000 1.068 269 I CB 1.364 39.055 38.000 -0.515 0.000 1.251 269 I HN 0.557 nan 8.210 nan 0.000 0.424 270 Y N 5.823 126.016 120.300 -0.179 0.000 2.320 270 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 270 Y C -0.254 175.663 175.900 0.028 0.000 1.055 270 Y CA -0.608 57.451 58.100 -0.068 0.000 1.143 270 Y CB 1.444 39.877 38.460 -0.045 0.000 1.193 270 Y HN 0.320 nan 8.280 nan 0.000 0.477 271 L N 5.043 126.363 121.223 0.162 0.000 2.386 271 L HA 0.648 4.988 4.340 0.000 0.000 0.271 271 L C -1.790 175.159 176.870 0.131 0.000 0.993 271 L CA -0.697 54.254 54.840 0.185 0.000 0.819 271 L CB 1.424 43.647 42.059 0.274 0.000 1.294 271 L HN 0.541 nan 8.230 nan 0.000 0.414 272 L N 5.036 126.336 121.223 0.128 0.000 2.317 272 L HA 0.673 5.013 4.340 0.000 0.000 0.281 272 L C -0.424 176.518 176.870 0.120 0.000 1.024 272 L CA -0.645 54.270 54.840 0.126 0.000 0.810 272 L CB 1.601 43.725 42.059 0.109 0.000 1.240 272 L HN 0.822 nan 8.230 nan 0.000 0.427 273 C N -1.141 118.252 119.300 0.155 0.000 3.323 273 C HA 0.599 5.059 4.460 0.000 0.000 0.324 273 C C -0.465 174.671 174.990 0.243 0.000 1.428 273 C CA -1.069 58.037 59.018 0.148 0.000 1.368 273 C CB 1.716 29.512 27.740 0.093 0.000 1.731 273 C HN 0.645 nan 8.230 nan 0.000 0.455 274 D N 0.648 121.163 120.400 0.190 0.000 2.377 274 D HA 0.235 4.875 4.640 0.000 0.000 0.245 274 D C -0.125 176.286 176.300 0.186 0.000 1.196 274 D CA 0.029 54.183 54.000 0.256 0.000 0.962 274 D CB 0.556 41.446 40.800 0.149 0.000 1.127 274 D HN 0.642 nan 8.370 nan 0.000 0.471 275 K N 0.245 120.733 120.400 0.148 0.000 2.530 275 K HA 0.120 4.440 4.320 0.000 0.000 0.280 275 K C -0.499 175.988 176.600 -0.189 0.000 1.004 275 K CA 0.209 56.321 56.287 -0.291 0.000 1.071 275 K CB 0.021 32.406 32.500 -0.192 0.000 0.876 275 K HN 0.276 nan 8.250 nan 0.000 0.487 276 V N 0.456 120.214 119.914 -0.261 0.000 3.188 276 V HA 0.419 4.539 4.120 0.000 0.000 0.305 276 V C -1.422 174.586 176.094 -0.143 0.000 1.232 276 V CA -1.159 61.059 62.300 -0.137 0.000 1.043 276 V CB 1.890 33.669 31.823 -0.073 0.000 1.068 276 V HN 0.746 nan 8.190 nan 0.000 0.439 277 Q N 1.721 121.475 119.800 -0.076 0.000 2.322 277 Q HA 0.384 4.724 4.340 0.000 0.000 0.265 277 Q C 0.839 176.830 176.000 -0.015 0.000 0.985 277 Q CA -0.292 55.474 55.803 -0.060 0.000 0.849 277 Q CB 2.165 30.872 28.738 -0.051 0.000 1.274 277 Q HN 1.044 nan 8.270 nan 0.000 0.449 278 K N 2.482 122.879 120.400 -0.005 0.000 2.293 278 K HA -0.164 4.156 4.320 0.000 0.000 0.204 278 K C 0.166 176.795 176.600 0.048 0.000 1.045 278 K CA 1.932 58.248 56.287 0.049 0.000 0.933 278 K CB 0.297 32.823 32.500 0.044 0.000 0.736 278 K HN 0.398 nan 8.250 nan 0.000 0.463 279 D N 0.157 120.562 120.400 0.007 0.000 2.398 279 D HA -0.004 4.636 4.640 0.000 0.000 0.210 279 D C -0.185 176.100 176.300 -0.024 0.000 1.094 279 D CA 0.384 54.375 54.000 -0.015 0.000 0.839 279 D CB 0.446 41.231 40.800 -0.025 0.000 0.963 279 D HN 0.227 nan 8.370 nan 0.000 0.506 280 D N 0.756 121.151 120.400 -0.009 0.000 2.957 280 D HA 0.235 4.875 4.640 0.000 0.000 0.352 280 D C -1.042 175.263 176.300 0.008 0.000 1.352 280 D CA -0.323 53.669 54.000 -0.014 0.000 0.831 280 D CB 0.079 40.867 40.800 -0.020 0.000 1.147 280 D HN -0.061 nan 8.370 nan 0.000 0.467 281 I N 0.953 121.547 120.570 0.039 0.000 2.841 281 I HA 0.370 4.540 4.170 0.000 0.000 0.298 281 I C -1.935 174.282 176.117 0.167 0.000 1.304 281 I CA -0.333 61.022 61.300 0.091 0.000 1.019 281 I CB 1.715 39.780 38.000 0.107 0.000 1.282 281 I HN 0.110 nan 8.210 nan 0.000 0.432 282 Q N 6.488 126.393 119.800 0.175 0.000 2.435 282 Q HA 0.644 4.984 4.340 0.000 0.000 0.282 282 Q C -1.847 174.289 176.000 0.228 0.000 1.020 282 Q CA -0.935 55.019 55.803 0.250 0.000 0.820 282 Q CB 2.375 31.187 28.738 0.124 0.000 1.436 282 Q HN 0.585 nan 8.270 nan 0.000 0.395 283 I N 1.766 122.492 120.570 0.259 0.000 2.359 283 I HA 0.417 4.587 4.170 0.000 0.000 0.284 283 I C -0.345 175.811 176.117 0.065 0.000 1.018 283 I CA -0.566 60.734 61.300 -0.000 0.000 1.173 283 I CB 1.340 39.114 38.000 -0.376 0.000 1.326 283 I HN 0.500 nan 8.210 nan 0.000 0.462 284 R N 5.950 126.418 120.500 -0.054 0.000 2.229 284 R HA 0.481 4.821 4.340 0.000 0.000 0.328 284 R C -1.434 174.747 176.300 -0.199 0.000 1.009 284 R CA -0.473 55.463 56.100 -0.274 0.000 0.864 284 R CB 0.852 31.027 30.300 -0.208 0.000 1.085 284 R HN 0.297 nan 8.270 nan 0.000 0.453 285 F N 5.408 125.173 119.950 -0.307 0.000 2.415 285 F HA 0.334 4.861 4.527 0.000 0.000 0.348 285 F C -0.310 175.471 175.800 -0.032 0.000 1.119 285 F CA -0.237 57.718 58.000 -0.075 0.000 1.069 285 F CB 1.099 40.128 39.000 0.048 0.000 1.124 285 F HN 0.431 nan 8.300 nan 0.000 0.472 286 Y N 0.098 120.551 120.300 0.255 0.000 2.588 286 Y HA 0.713 5.263 4.550 0.000 0.000 0.343 286 Y C -1.454 174.787 175.900 0.568 0.000 1.065 286 Y CA -1.443 56.823 58.100 0.275 0.000 1.038 286 Y CB 1.659 40.157 38.460 0.063 0.000 1.297 286 Y HN 0.584 nan 8.280 nan 0.000 0.467 287 E N 2.091 122.750 120.200 0.764 0.000 2.287 287 E HA 0.230 4.580 4.350 0.000 0.000 0.274 287 E C -1.594 175.299 176.600 0.489 0.000 0.896 287 E CA -0.813 55.952 56.400 0.609 0.000 0.788 287 E CB 1.765 31.814 29.700 0.580 0.000 1.244 287 E HN 0.764 nan 8.360 nan 0.000 0.408 288 E N 3.188 123.639 120.200 0.419 0.000 2.414 288 E HA 0.004 4.354 4.350 0.000 0.000 0.263 288 E C -0.725 176.010 176.600 0.224 0.000 1.000 288 E CA 0.474 57.046 56.400 0.287 0.000 0.914 288 E CB 0.621 30.472 29.700 0.251 0.000 0.948 288 E HN 0.328 nan 8.360 nan 0.000 0.444 289 E N 3.161 123.464 120.200 0.172 0.000 2.264 289 E HA 0.155 4.505 4.350 0.000 0.000 0.260 289 E C 0.602 177.260 176.600 0.097 0.000 0.961 289 E CA -0.574 55.905 56.400 0.132 0.000 0.834 289 E CB 0.813 30.586 29.700 0.122 0.000 1.230 289 E HN 0.617 nan 8.360 nan 0.000 0.412 290 E N 0.788 121.033 120.200 0.076 0.000 2.058 290 E HA -0.235 4.115 4.350 0.000 0.000 0.194 290 E C 1.122 177.753 176.600 0.052 0.000 0.997 290 E CA 1.661 58.096 56.400 0.059 0.000 0.801 290 E CB -0.118 29.610 29.700 0.046 0.000 0.746 290 E HN 0.403 nan 8.360 nan 0.000 0.450 291 N N -0.298 118.431 118.700 0.049 0.000 2.521 291 N HA -0.014 4.726 4.740 0.000 0.000 0.188 291 N C 1.093 176.628 175.510 0.042 0.000 1.146 291 N CA 1.044 54.118 53.050 0.041 0.000 0.893 291 N CB 0.506 39.015 38.487 0.036 0.000 0.975 291 N HN 0.254 nan 8.380 nan 0.000 0.451 292 G N -2.207 106.624 108.800 0.052 0.000 2.234 292 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 292 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 292 G C 0.470 175.399 174.900 0.049 0.000 0.997 292 G CA 0.032 45.161 45.100 0.047 0.000 0.623 292 G HN 0.802 nan 8.290 nan 0.000 0.514 293 G N -0.832 108.001 108.800 0.056 0.000 2.553 293 G HA2 0.711 4.671 3.960 0.000 0.000 0.278 293 G HA3 0.711 4.671 3.960 0.000 0.000 0.278 293 G C 0.065 175.018 174.900 0.089 0.000 1.349 293 G CA 0.709 45.843 45.100 0.057 0.000 1.037 293 G HN 1.720 nan 8.290 nan 0.000 0.508 294 V N -3.707 116.263 119.914 0.093 0.000 2.808 294 V HA 0.661 4.781 4.120 0.000 0.000 0.308 294 V C -1.222 174.977 176.094 0.175 0.000 1.099 294 V CA -1.370 61.022 62.300 0.153 0.000 0.920 294 V CB 1.457 33.341 31.823 0.102 0.000 1.014 294 V HN 0.886 nan 8.190 nan 0.000 0.425 295 W N 5.168 126.520 121.300 0.086 0.000 2.272 295 W HA 0.714 5.374 4.660 0.000 0.000 0.318 295 W C 0.045 176.619 176.519 0.091 0.000 1.255 295 W CA 0.209 57.582 57.345 0.047 0.000 1.200 295 W CB 1.045 30.502 29.460 -0.005 0.000 1.170 295 W HN 0.982 nan 8.180 nan 0.000 0.549 296 E N 4.733 124.215 120.200 -1.197 0.000 2.356 296 E HA 0.774 5.124 4.350 0.000 0.000 0.275 296 E C -0.929 174.749 176.600 -1.537 0.000 0.904 296 E CA -1.287 54.395 56.400 -1.195 0.000 0.757 296 E CB 1.754 31.109 29.700 -0.575 0.000 1.232 296 E HN 0.646 nan 8.360 nan 0.000 0.442 297 G N 1.481 109.517 108.800 -1.274 0.000 2.659 297 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 297 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 297 G C -1.710 172.880 174.900 -0.517 0.000 1.369 297 G CA -0.790 43.915 45.100 -0.657 0.000 0.937 297 G HN 0.321 nan 8.290 nan 0.000 0.485 298 F N 0.302 120.252 119.950 0.001 0.000 2.508 298 F HA 0.601 5.128 4.527 0.000 0.000 0.325 298 F C 1.022 176.902 175.800 0.134 0.000 1.090 298 F CA -0.582 57.470 58.000 0.086 0.000 0.945 298 F CB 2.305 41.311 39.000 0.010 0.000 1.156 298 F HN 0.634 nan 8.300 nan 0.000 0.463 299 G N 1.072 110.088 108.800 0.360 0.000 2.398 299 G HA2 0.218 4.178 3.960 0.000 0.000 0.246 299 G HA3 0.218 4.178 3.960 0.000 0.000 0.246 299 G C -1.057 174.110 174.900 0.444 0.000 1.289 299 G CA -0.274 45.026 45.100 0.333 0.000 0.869 299 G HN 0.638 nan 8.290 nan 0.000 0.543 300 D N 1.135 121.814 120.400 0.464 0.000 2.277 300 D HA 0.586 5.226 4.640 0.000 0.000 0.249 300 D C -0.206 176.402 176.300 0.513 0.000 1.134 300 D CA -0.089 54.117 54.000 0.343 0.000 0.863 300 D CB 0.333 41.267 40.800 0.223 0.000 1.143 300 D HN 0.349 nan 8.370 nan 0.000 0.458 301 F N 0.649 120.682 119.950 0.140 0.000 2.829 301 F HA 0.392 4.919 4.527 0.000 0.000 0.319 301 F C -1.475 174.365 175.800 0.067 0.000 1.153 301 F CA -1.212 56.862 58.000 0.125 0.000 0.912 301 F CB 0.511 39.622 39.000 0.184 0.000 1.292 301 F HN 0.163 nan 8.300 nan 0.000 0.447 302 S N 1.678 117.485 115.700 0.178 0.000 2.593 302 S HA 0.598 5.068 4.470 0.000 0.000 0.297 302 S C -1.821 172.883 174.600 0.173 0.000 1.112 302 S CA -1.764 56.462 58.200 0.043 0.000 1.043 302 S CB 1.531 64.764 63.200 0.056 0.000 1.054 302 S HN 0.620 nan 8.310 nan 0.000 0.516 303 P HA -0.117 nan 4.420 nan 0.000 0.222 303 P C 1.188 178.567 177.300 0.130 0.000 1.142 303 P CA 1.362 64.538 63.100 0.127 0.000 0.788 303 P CB -0.593 31.131 31.700 0.040 0.000 0.767 304 T N -4.808 109.813 114.554 0.111 0.000 3.088 304 T HA -0.010 4.340 4.350 0.000 0.000 0.259 304 T C 1.315 176.086 174.700 0.118 0.000 1.122 304 T CA 0.519 62.675 62.100 0.093 0.000 1.095 304 T CB -0.595 68.315 68.868 0.070 0.000 0.930 304 T HN 0.030 nan 8.240 nan 0.000 0.508 305 D N 1.247 121.750 120.400 0.172 0.000 2.355 305 D HA 0.092 4.732 4.640 0.000 0.000 0.218 305 D C 0.125 176.482 176.300 0.094 0.000 1.004 305 D CA 0.230 54.314 54.000 0.140 0.000 0.880 305 D CB 0.314 41.242 40.800 0.213 0.000 0.911 305 D HN 0.313 nan 8.370 nan 0.000 0.528 306 V N 1.652 121.644 119.914 0.131 0.000 2.389 306 V HA 0.009 4.129 4.120 0.000 0.000 0.264 306 V C -0.055 176.093 176.094 0.089 0.000 1.049 306 V CA -0.456 61.890 62.300 0.077 0.000 0.932 306 V CB 0.634 32.513 31.823 0.094 0.000 1.011 306 V HN 0.097 nan 8.190 nan 0.000 0.475 307 H N 6.864 125.932 119.070 -0.004 0.000 2.705 307 H HA 0.340 4.896 4.556 0.000 0.000 0.291 307 H C 0.866 176.228 175.328 0.057 0.000 1.085 307 H CA -0.389 55.673 56.048 0.024 0.000 1.357 307 H CB 0.049 29.822 29.762 0.019 0.000 1.419 307 H HN 0.531 nan 8.280 nan 0.000 0.462 308 R N 4.374 124.661 120.500 -0.356 0.000 3.502 308 R HA -0.307 4.033 4.340 0.000 0.000 0.266 308 R C 0.142 176.379 176.300 -0.104 0.000 1.077 308 R CA 1.174 57.128 56.100 -0.244 0.000 0.718 308 R CB -2.171 27.925 30.300 -0.339 0.000 1.120 308 R HN 1.056 nan 8.270 nan 0.000 0.457 309 Q N -3.188 116.513 119.800 -0.165 0.000 2.348 309 Q HA -0.255 4.085 4.340 0.000 0.000 0.221 309 Q C -0.054 175.648 176.000 -0.496 0.000 0.735 309 Q CA 1.874 57.462 55.803 -0.357 0.000 1.351 309 Q CB -1.222 27.177 28.738 -0.566 0.000 1.640 309 Q HN 0.488 nan 8.270 nan 0.000 0.667 310 F N -1.315 118.651 119.950 0.026 0.000 2.838 310 F HA 0.564 5.091 4.527 0.000 0.000 0.329 310 F C 0.524 176.364 175.800 0.067 0.000 1.116 310 F CA 0.353 58.381 58.000 0.046 0.000 1.155 310 F CB 1.485 40.515 39.000 0.050 0.000 1.106 310 F HN 0.113 nan 8.300 nan 0.000 0.538 311 A N 0.503 123.453 122.820 0.217 0.000 2.604 311 A HA 0.825 5.145 4.320 0.000 0.000 0.295 311 A C -1.443 176.166 177.584 0.041 0.000 1.067 311 A CA -0.454 51.666 52.037 0.138 0.000 0.683 311 A CB 1.324 20.418 19.000 0.157 0.000 1.281 311 A HN 0.088 nan 8.150 nan 0.000 0.407 312 I N 1.051 121.599 120.570 -0.037 0.000 2.582 312 I HA 0.492 4.662 4.170 0.000 0.000 0.292 312 I C -0.962 175.068 176.117 -0.146 0.000 1.066 312 I CA -1.054 60.155 61.300 -0.152 0.000 1.053 312 I CB 2.240 40.038 38.000 -0.335 0.000 1.241 312 I HN 0.339 nan 8.210 nan 0.000 0.421 313 V N 6.631 126.407 119.914 -0.231 0.000 2.417 313 V HA 0.602 4.722 4.120 0.000 0.000 0.291 313 V C -0.594 175.452 176.094 -0.079 0.000 1.024 313 V CA -0.425 61.659 62.300 -0.360 0.000 0.861 313 V CB 1.295 32.795 31.823 -0.538 0.000 0.985 313 V HN 0.639 nan 8.190 nan 0.000 0.436 314 F N 2.611 122.499 119.950 -0.103 0.000 2.779 314 F HA 0.773 5.300 4.527 0.000 0.000 0.316 314 F C -1.086 174.779 175.800 0.109 0.000 1.164 314 F CA -1.489 56.542 58.000 0.051 0.000 0.924 314 F CB 1.642 40.652 39.000 0.016 0.000 1.348 314 F HN 0.218 nan 8.300 nan 0.000 0.467 315 K N 1.138 121.727 120.400 0.314 0.000 2.207 315 K HA 0.517 4.837 4.320 0.000 0.000 0.255 315 K C -0.637 176.173 176.600 0.351 0.000 0.941 315 K CA -0.876 55.508 56.287 0.162 0.000 0.825 315 K CB 2.004 34.584 32.500 0.134 0.000 1.119 315 K HN 0.856 nan 8.250 nan 0.000 0.430 316 T N 0.354 115.003 114.554 0.157 0.000 2.926 316 T HA 0.179 4.529 4.350 0.000 0.000 0.307 316 T C -1.960 172.730 174.700 -0.016 0.000 1.059 316 T CA -1.222 60.877 62.100 -0.001 0.000 1.122 316 T CB 0.455 69.250 68.868 -0.121 0.000 0.972 316 T HN 0.327 nan 8.240 nan 0.000 0.545 317 P HA 0.280 nan 4.420 nan 0.000 0.278 317 P C -0.668 176.694 177.300 0.103 0.000 1.258 317 P CA -0.853 62.258 63.100 0.020 0.000 0.811 317 P CB 0.892 32.592 31.700 0.001 0.000 1.063 318 K N 1.537 122.009 120.400 0.119 0.000 2.298 318 K HA 0.081 4.401 4.320 0.000 0.000 0.280 318 K C -0.227 176.396 176.600 0.038 0.000 1.032 318 K CA -0.418 55.912 56.287 0.071 0.000 0.958 318 K CB 0.022 32.553 32.500 0.051 0.000 0.978 318 K HN 0.328 nan 8.250 nan 0.000 0.472 319 Y N 3.447 123.468 120.300 -0.466 0.000 2.385 319 Y HA -0.057 4.493 4.550 0.000 0.000 0.346 319 Y C 1.274 176.800 175.900 -0.624 0.000 1.270 319 Y CA 0.246 57.784 58.100 -0.937 0.000 1.472 319 Y CB 0.872 38.518 38.460 -1.356 0.000 1.354 319 Y HN 0.724 nan 8.280 nan 0.000 0.611 320 K N 0.502 119.780 120.400 -1.869 0.000 2.283 320 K HA -0.082 4.238 4.320 0.000 0.000 0.202 320 K C -0.430 175.743 176.600 -0.713 0.000 1.048 320 K CA 1.691 57.293 56.287 -1.142 0.000 0.948 320 K CB 0.119 31.802 32.500 -1.363 0.000 0.742 320 K HN 0.482 nan 8.250 nan 0.000 0.458 321 D N 1.236 121.186 120.400 -0.752 0.000 2.358 321 D HA 0.089 4.729 4.640 0.000 0.000 0.253 321 D C 0.279 176.551 176.300 -0.048 0.000 1.288 321 D CA -0.742 53.097 54.000 -0.268 0.000 0.950 321 D CB 1.028 41.708 40.800 -0.200 0.000 1.197 321 D HN 0.331 nan 8.370 nan 0.000 0.550 322 I N 0.311 120.847 120.570 -0.058 0.000 3.616 322 I HA 0.170 4.340 4.170 0.000 0.000 0.306 322 I C 0.031 176.145 176.117 -0.005 0.000 1.232 322 I CA 0.100 61.389 61.300 -0.018 0.000 1.182 322 I CB -0.112 37.874 38.000 -0.024 0.000 1.007 322 I HN 0.013 nan 8.210 nan 0.000 0.479 323 N N 1.979 120.678 118.700 -0.002 0.000 2.332 323 N HA 0.220 4.960 4.740 0.000 0.000 0.190 323 N C 1.068 176.585 175.510 0.012 0.000 1.117 323 N CA -0.002 53.049 53.050 0.002 0.000 0.883 323 N CB 0.575 39.059 38.487 -0.006 0.000 1.089 323 N HN 0.511 nan 8.380 nan 0.000 0.480 324 I N 1.140 121.724 120.570 0.023 0.000 3.173 324 I HA -0.171 3.999 4.170 0.000 0.000 0.323 324 I C 1.270 177.397 176.117 0.017 0.000 1.194 324 I CA 0.709 62.024 61.300 0.025 0.000 1.464 324 I CB 0.387 38.408 38.000 0.035 0.000 1.295 324 I HN -0.022 nan 8.210 nan 0.000 0.556 325 T N 0.423 114.986 114.554 0.015 0.000 2.985 325 T HA 0.336 4.687 4.350 0.000 0.000 0.254 325 T C 0.428 175.136 174.700 0.014 0.000 1.021 325 T CA -0.204 61.905 62.100 0.015 0.000 0.957 325 T CB 0.169 69.043 68.868 0.011 0.000 1.047 325 T HN 0.616 nan 8.240 nan 0.000 0.511 326 K N 2.045 122.451 120.400 0.010 0.000 2.259 326 K HA 0.677 4.997 4.320 0.000 0.000 0.249 326 K C -3.012 173.587 176.600 -0.001 0.000 0.942 326 K CA -2.538 53.752 56.287 0.005 0.000 0.816 326 K CB 1.395 33.895 32.500 0.001 0.000 1.155 326 K HN -0.032 nan 8.250 nan 0.000 0.428 327 P HA 0.113 nan 4.420 nan 0.000 0.268 327 P C -1.371 175.897 177.300 -0.052 0.000 1.208 327 P CA -0.220 62.877 63.100 -0.006 0.000 0.777 327 P CB 0.701 32.406 31.700 0.009 0.000 0.875 328 A N 1.748 124.497 122.820 -0.119 0.000 2.319 328 A HA 0.509 4.829 4.320 0.000 0.000 0.310 328 A C -0.069 177.447 177.584 -0.113 0.000 1.152 328 A CA -0.400 51.548 52.037 -0.150 0.000 0.783 328 A CB 0.716 19.511 19.000 -0.341 0.000 1.184 328 A HN 0.381 nan 8.150 nan 0.000 0.474 329 S N 1.348 117.006 115.700 -0.070 0.000 2.537 329 S HA 0.641 5.111 4.470 0.000 0.000 0.275 329 S C 0.198 174.746 174.600 -0.087 0.000 1.272 329 S CA 0.137 58.279 58.200 -0.098 0.000 1.050 329 S CB 0.366 63.480 63.200 -0.144 0.000 0.961 329 S HN 1.794 nan 8.310 nan 0.000 0.496 330 V N 2.543 122.404 119.914 -0.089 0.000 3.084 330 V HA 0.820 4.940 4.120 0.000 0.000 0.311 330 V C -1.499 174.354 176.094 -0.401 0.000 1.311 330 V CA -1.058 61.218 62.300 -0.040 0.000 1.062 330 V CB 1.181 33.255 31.823 0.417 0.000 1.113 330 V HN 0.706 nan 8.190 nan 0.000 0.468 331 F N -0.482 119.359 119.950 -0.181 0.000 2.561 331 F HA 0.882 5.409 4.527 0.000 0.000 0.321 331 F C -0.126 175.414 175.800 -0.434 0.000 1.065 331 F CA -0.836 56.914 58.000 -0.417 0.000 0.934 331 F CB 2.283 40.736 39.000 -0.912 0.000 1.215 331 F HN 0.409 nan 8.300 nan 0.000 0.471 332 V N 1.716 121.517 119.914 -0.188 0.000 2.735 332 V HA 0.650 4.770 4.120 0.000 0.000 0.310 332 V C -1.029 174.956 176.094 -0.182 0.000 1.061 332 V CA -0.730 61.291 62.300 -0.465 0.000 0.913 332 V CB 1.845 33.227 31.823 -0.735 0.000 1.005 332 V HN 0.814 nan 8.190 nan 0.000 0.428 333 Q N 3.111 122.815 119.800 -0.159 0.000 2.472 333 Q HA 0.647 4.987 4.340 0.000 0.000 0.281 333 Q C -2.170 173.797 176.000 -0.055 0.000 0.997 333 Q CA -1.037 54.744 55.803 -0.036 0.000 0.828 333 Q CB 2.116 30.910 28.738 0.094 0.000 1.443 333 Q HN 0.405 nan 8.270 nan 0.000 0.390 334 L N 1.865 123.072 121.223 -0.028 0.000 2.397 334 L HA 0.492 4.832 4.340 0.000 0.000 0.271 334 L C -0.017 176.864 176.870 0.018 0.000 1.148 334 L CA 0.540 55.372 54.840 -0.013 0.000 0.825 334 L CB 0.833 42.889 42.059 -0.006 0.000 1.117 334 L HN 0.709 nan 8.230 nan 0.000 0.456 335 R N 3.126 123.651 120.500 0.041 0.000 2.515 335 R HA 0.382 4.722 4.340 0.000 0.000 0.291 335 R C -0.841 175.483 176.300 0.041 0.000 1.046 335 R CA -0.828 55.298 56.100 0.045 0.000 0.914 335 R CB 1.251 31.594 30.300 0.073 0.000 1.191 335 R HN 0.675 nan 8.270 nan 0.000 0.435 336 R N 3.024 123.535 120.500 0.019 0.000 2.390 336 R HA 0.157 4.497 4.340 0.000 0.000 0.291 336 R C 0.649 176.947 176.300 -0.003 0.000 1.070 336 R CA 0.045 56.149 56.100 0.007 0.000 1.014 336 R CB 0.948 31.247 30.300 -0.002 0.000 1.007 336 R HN 0.626 nan 8.270 nan 0.000 0.466 337 K N 0.902 121.294 120.400 -0.015 0.000 2.116 337 K HA -0.076 4.244 4.320 0.000 0.000 0.203 337 K C 1.832 178.413 176.600 -0.033 0.000 1.052 337 K CA 1.535 57.802 56.287 -0.033 0.000 0.952 337 K CB 0.162 32.631 32.500 -0.052 0.000 0.729 337 K HN 0.694 nan 8.250 nan 0.000 0.446 338 S N 1.623 117.306 115.700 -0.028 0.000 2.442 338 S HA -0.132 4.338 4.470 0.000 0.000 0.236 338 S C 0.975 175.561 174.600 -0.023 0.000 1.007 338 S CA 1.650 59.835 58.200 -0.026 0.000 0.965 338 S CB -0.206 62.980 63.200 -0.024 0.000 0.773 338 S HN 0.405 nan 8.310 nan 0.000 0.504 339 D N -0.435 119.953 120.400 -0.020 0.000 2.538 339 D HA 0.232 4.872 4.640 0.000 0.000 0.241 339 D C 0.603 176.892 176.300 -0.019 0.000 1.297 339 D CA -0.390 53.599 54.000 -0.019 0.000 0.804 339 D CB -0.908 39.883 40.800 -0.016 0.000 1.122 339 D HN 0.304 nan 8.370 nan 0.000 0.519 340 L N -0.450 120.763 121.223 -0.018 0.000 4.179 340 L HA -0.261 4.079 4.340 0.000 0.000 0.418 340 L C 0.126 176.987 176.870 -0.016 0.000 1.168 340 L CA 0.521 55.352 54.840 -0.015 0.000 0.972 340 L CB -1.513 40.533 42.059 -0.021 0.000 2.005 340 L HN 0.133 nan 8.230 nan 0.000 0.935 341 E N 0.758 120.951 120.200 -0.012 0.000 2.392 341 E HA 0.475 4.825 4.350 0.000 0.000 0.259 341 E C 0.513 177.109 176.600 -0.006 0.000 1.108 341 E CA 0.559 56.952 56.400 -0.012 0.000 0.916 341 E CB 0.857 30.552 29.700 -0.008 0.000 0.989 341 E HN 0.241 nan 8.360 nan 0.000 0.432 342 T N -0.865 113.684 114.554 -0.008 0.000 2.883 342 T HA 0.617 4.967 4.350 0.000 0.000 0.296 342 T C -0.085 174.620 174.700 0.008 0.000 1.117 342 T CA -0.625 61.475 62.100 0.000 0.000 1.006 342 T CB 1.107 69.969 68.868 -0.009 0.000 1.191 342 T HN 0.423 nan 8.240 nan 0.000 0.508 343 S N -0.026 115.684 115.700 0.017 0.000 2.655 343 S HA 0.402 4.872 4.470 0.000 0.000 0.265 343 S C 0.123 174.743 174.600 0.032 0.000 1.240 343 S CA -0.829 57.385 58.200 0.023 0.000 0.986 343 S CB 0.385 63.599 63.200 0.024 0.000 0.985 343 S HN 1.003 nan 8.310 nan 0.000 0.562 344 E N 0.901 121.123 120.200 0.036 0.000 2.373 344 E HA 0.247 4.597 4.350 0.000 0.000 0.267 344 E C -2.409 174.232 176.600 0.069 0.000 1.032 344 E CA -1.950 54.477 56.400 0.044 0.000 0.889 344 E CB 0.098 29.823 29.700 0.042 0.000 0.984 344 E HN 0.361 nan 8.360 nan 0.000 0.425 345 P HA 0.018 nan 4.420 nan 0.000 0.266 345 P C -1.226 176.184 177.300 0.183 0.000 1.195 345 P CA 0.201 63.393 63.100 0.153 0.000 0.768 345 P CB 0.567 32.320 31.700 0.089 0.000 0.838 346 K N 4.024 124.520 120.400 0.160 0.000 2.267 346 K HA 0.629 4.949 4.320 0.000 0.000 0.246 346 K C -2.745 173.912 176.600 0.095 0.000 0.954 346 K CA -2.593 53.760 56.287 0.110 0.000 0.824 346 K CB 0.809 33.344 32.500 0.059 0.000 1.167 346 K HN 0.162 nan 8.250 nan 0.000 0.431 347 P HA 0.328 nan 4.420 nan 0.000 0.294 347 P C -1.417 175.848 177.300 -0.059 0.000 1.294 347 P CA -0.402 62.606 63.100 -0.153 0.000 0.827 347 P CB 0.589 32.182 31.700 -0.178 0.000 0.992 348 F N 3.417 123.234 119.950 -0.222 0.000 2.532 348 F HA 0.541 5.068 4.527 0.000 0.000 0.321 348 F C -1.293 174.413 175.800 -0.156 0.000 1.089 348 F CA -1.066 56.854 58.000 -0.133 0.000 0.926 348 F CB 1.483 40.453 39.000 -0.050 0.000 1.168 348 F HN 0.100 nan 8.300 nan 0.000 0.459 349 L N 7.040 127.855 121.223 -0.680 0.000 2.319 349 L HA 0.411 4.751 4.340 0.000 0.000 0.281 349 L C -1.795 174.855 176.870 -0.366 0.000 1.005 349 L CA -0.536 54.088 54.840 -0.361 0.000 0.828 349 L CB 0.974 42.881 42.059 -0.254 0.000 1.227 349 L HN 0.630 nan 8.230 nan 0.000 0.415 350 Y N 5.530 125.731 120.300 -0.166 0.000 2.367 350 Y HA 0.341 4.891 4.550 0.000 0.000 0.342 350 Y C 0.031 175.789 175.900 -0.236 0.000 0.979 350 Y CA -0.223 57.724 58.100 -0.255 0.000 1.161 350 Y CB 0.737 38.907 38.460 -0.485 0.000 1.155 350 Y HN 0.477 nan 8.280 nan 0.000 0.503 351 Y N 2.826 123.132 120.300 0.010 0.000 2.453 351 Y HA 0.752 5.302 4.550 0.000 0.000 0.326 351 Y C -2.781 173.118 175.900 -0.002 0.000 1.186 351 Y CA -4.216 53.867 58.100 -0.028 0.000 1.200 351 Y CB -0.071 38.361 38.460 -0.047 0.000 1.247 351 Y HN 0.390 nan 8.280 nan 0.000 0.482 352 P HA 0.004 nan 4.420 nan 0.000 0.269 352 P C -0.751 176.617 177.300 0.113 0.000 1.215 352 P CA -0.299 62.851 63.100 0.083 0.000 0.780 352 P CB 0.555 32.298 31.700 0.071 0.000 0.898 353 E N 2.473 122.707 120.200 0.057 0.000 2.316 353 E HA 0.137 4.487 4.350 0.000 0.000 0.275 353 E C -0.551 176.088 176.600 0.066 0.000 1.029 353 E CA -0.428 56.009 56.400 0.061 0.000 0.871 353 E CB 0.213 29.932 29.700 0.031 0.000 1.022 353 E HN 0.391 nan 8.360 nan 0.000 0.418 354 I N 6.326 126.942 120.570 0.077 0.000 2.257 354 I HA 0.137 4.307 4.170 0.000 0.000 0.290 354 I C -0.422 175.717 176.117 0.037 0.000 1.137 354 I CA -0.231 61.101 61.300 0.053 0.000 1.255 354 I CB -0.472 37.559 38.000 0.052 0.000 1.485 354 I HN 0.463 nan 8.210 nan 0.000 0.534 355 K N 0.000 120.417 120.400 0.029 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 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