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 1xao_1_B DATA FIRST_RESID 258 DATA SEQUENCE SFKRDGDDLV YEAEIDLLTA IAGGEFALEH VSGDWLKVGI VPGEVIAPGM DATA SEQUENCE RKVIEGKGMP XXXXXXYGNL IIKFTIKFPE NHFTSEENLK KLEEILPPRI DATA SEQUENCE VPAIPKKATV DECVLADFDP A 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 258 S HA 0.000 nan 4.470 nan 0.000 0.327 258 S C 0.000 174.605 174.600 0.009 0.000 1.055 258 S CA 0.000 58.252 58.200 0.087 0.000 1.107 258 S CB 0.000 63.246 63.200 0.076 0.000 0.593 259 F N 1.294 121.273 119.950 0.048 0.000 2.480 259 F HA 0.660 5.189 4.527 0.004 0.000 0.329 259 F C 0.586 176.393 175.800 0.011 0.000 1.091 259 F CA -0.675 57.361 58.000 0.061 0.000 0.972 259 F CB 1.668 40.683 39.000 0.024 0.000 1.150 259 F HN 0.377 nan 8.300 nan 0.000 0.467 260 K N 2.094 122.591 120.400 0.162 0.000 2.156 260 K HA 0.356 4.678 4.320 0.003 0.000 0.271 260 K C -0.333 176.329 176.600 0.103 0.000 0.995 260 K CA -0.711 55.628 56.287 0.087 0.000 0.890 260 K CB 1.959 34.477 32.500 0.030 0.000 1.073 260 K HN 0.632 nan 8.250 nan 0.000 0.454 261 R N 2.139 122.681 120.500 0.070 0.000 2.202 261 R HA 0.041 4.383 4.340 0.003 0.000 0.334 261 R C -0.758 175.568 176.300 0.043 0.000 1.036 261 R CA -0.204 55.931 56.100 0.057 0.000 0.878 261 R CB 0.447 30.770 30.300 0.037 0.000 1.067 261 R HN 0.450 nan 8.270 nan 0.000 0.457 262 D N 4.252 124.681 120.400 0.048 0.000 2.514 262 D HA 0.249 4.891 4.640 0.003 0.000 0.267 262 D C 0.856 177.175 176.300 0.032 0.000 1.165 262 D CA 0.610 54.632 54.000 0.037 0.000 0.958 262 D CB 0.598 41.422 40.800 0.041 0.000 0.992 262 D HN 0.817 nan 8.370 nan 0.000 0.506 263 G N 4.136 112.950 108.800 0.023 0.000 2.846 263 G HA2 -0.371 3.591 3.960 0.003 0.000 0.317 263 G HA3 -0.371 3.591 3.960 0.003 0.000 0.317 263 G C 0.752 175.663 174.900 0.018 0.000 1.210 263 G CA 0.658 45.768 45.100 0.017 0.000 0.972 263 G HN 0.557 nan 8.290 nan 0.000 0.567 264 D N 1.268 121.681 120.400 0.022 0.000 2.379 264 D HA 0.191 4.833 4.640 0.003 0.000 0.208 264 D C 0.060 176.390 176.300 0.050 0.000 1.065 264 D CA 0.644 54.659 54.000 0.025 0.000 0.848 264 D CB 0.265 41.074 40.800 0.015 0.000 0.949 264 D HN 0.479 nan 8.370 nan 0.000 0.509 265 D N 0.594 121.028 120.400 0.056 0.000 2.392 265 D HA 0.489 5.130 4.640 0.003 0.000 0.246 265 D C 0.007 176.361 176.300 0.090 0.000 1.013 265 D CA -0.524 53.522 54.000 0.078 0.000 0.993 265 D CB 2.427 43.271 40.800 0.074 0.000 1.219 265 D HN -0.011 nan 8.370 nan 0.000 0.538 266 L N 0.343 121.642 121.223 0.126 0.000 2.354 266 L HA 0.522 4.864 4.340 0.003 0.000 0.269 266 L C -0.698 176.298 176.870 0.210 0.000 1.005 266 L CA -1.055 53.891 54.840 0.176 0.000 0.819 266 L CB 2.296 44.475 42.059 0.200 0.000 1.311 266 L HN -0.015 nan 8.230 nan 0.000 0.423 267 V N 1.906 121.940 119.914 0.200 0.000 2.448 267 V HA 0.381 4.503 4.120 0.003 0.000 0.295 267 V C -1.317 174.833 176.094 0.094 0.000 1.025 267 V CA -0.665 61.711 62.300 0.126 0.000 0.859 267 V CB 1.731 33.581 31.823 0.045 0.000 0.988 267 V HN 0.498 nan 8.190 nan 0.000 0.431 268 Y N 3.140 123.362 120.300 -0.129 0.000 2.376 268 Y HA 0.549 5.102 4.550 0.004 0.000 0.340 268 Y C 0.079 175.787 175.900 -0.320 0.000 0.965 268 Y CA -0.784 57.101 58.100 -0.359 0.000 1.078 268 Y CB 1.847 40.023 38.460 -0.474 0.000 1.193 268 Y HN 0.593 nan 8.280 nan 0.000 0.452 269 E N 4.865 124.510 120.200 -0.924 0.000 2.044 269 E HA 0.461 4.813 4.350 0.003 0.000 0.282 269 E C -0.909 175.186 176.600 -0.841 0.000 1.031 269 E CA -0.240 55.746 56.400 -0.691 0.000 0.824 269 E CB 1.048 30.446 29.700 -0.503 0.000 1.076 269 E HN 0.655 nan 8.360 nan 0.000 0.395 270 A N 3.451 125.917 122.820 -0.590 0.000 2.324 270 A HA 0.445 4.767 4.320 0.003 0.000 0.330 270 A C -0.128 177.288 177.584 -0.280 0.000 1.165 270 A CA -0.636 51.155 52.037 -0.410 0.000 0.813 270 A CB 1.030 19.741 19.000 -0.481 0.000 1.197 270 A HN 0.542 nan 8.150 nan 0.000 0.484 271 E N 1.811 121.920 120.200 -0.151 0.000 2.187 271 E HA 0.633 4.985 4.350 0.003 0.000 0.268 271 E C -0.994 175.593 176.600 -0.021 0.000 0.896 271 E CA -0.524 55.840 56.400 -0.060 0.000 0.766 271 E CB 1.039 30.709 29.700 -0.049 0.000 1.142 271 E HN 0.676 nan 8.360 nan 0.000 0.408 272 I N -0.116 120.463 120.570 0.015 0.000 2.934 272 I HA 0.580 4.751 4.170 0.003 0.000 0.306 272 I C -0.641 175.484 176.117 0.013 0.000 1.110 272 I CA -1.231 60.075 61.300 0.011 0.000 1.019 272 I CB 1.987 39.977 38.000 -0.017 0.000 1.227 272 I HN 0.265 nan 8.210 nan 0.000 0.434 273 D N 1.933 122.334 120.400 0.002 0.000 2.344 273 D HA 0.178 4.820 4.640 0.003 0.000 0.244 273 D C 0.831 177.084 176.300 -0.078 0.000 1.134 273 D CA -0.310 53.672 54.000 -0.029 0.000 0.930 273 D CB 1.384 42.163 40.800 -0.035 0.000 1.175 273 D HN 0.617 nan 8.370 nan 0.000 0.437 274 L N 2.343 123.469 121.223 -0.162 0.000 2.043 274 L HA -0.147 4.194 4.340 0.003 0.000 0.212 274 L C 1.875 178.622 176.870 -0.205 0.000 1.075 274 L CA 1.637 56.312 54.840 -0.275 0.000 0.752 274 L CB -0.607 41.093 42.059 -0.599 0.000 0.891 274 L HN 0.572 nan 8.230 nan 0.000 0.432 275 L N -1.193 119.927 121.223 -0.172 0.000 1.990 275 L HA -0.314 4.028 4.340 0.003 0.000 0.213 275 L C 2.302 179.127 176.870 -0.075 0.000 1.072 275 L CA 2.348 57.119 54.840 -0.114 0.000 0.755 275 L CB -0.582 41.428 42.059 -0.082 0.000 0.889 275 L HN 0.372 nan 8.230 nan 0.000 0.432 276 T N -0.331 114.192 114.554 -0.052 0.000 2.821 276 T HA -0.121 4.231 4.350 0.003 0.000 0.267 276 T C 1.841 176.509 174.700 -0.053 0.000 1.046 276 T CA 1.096 63.182 62.100 -0.022 0.000 1.139 276 T CB -0.248 68.633 68.868 0.023 0.000 0.871 276 T HN 0.542 nan 8.240 nan 0.000 0.454 277 A N 1.715 124.482 122.820 -0.087 0.000 1.908 277 A HA -0.029 4.293 4.320 0.003 0.000 0.218 277 A C 2.220 179.740 177.584 -0.105 0.000 1.181 277 A CA 1.623 53.588 52.037 -0.121 0.000 0.627 277 A CB -0.639 18.294 19.000 -0.111 0.000 0.818 277 A HN 0.743 nan 8.150 nan 0.000 0.445 278 I N -5.832 114.681 120.570 -0.095 0.000 4.070 278 I HA 0.521 4.693 4.170 0.003 0.000 0.328 278 I C 1.518 177.601 176.117 -0.057 0.000 1.298 278 I CA 0.831 62.085 61.300 -0.077 0.000 1.173 278 I CB 0.547 38.496 38.000 -0.084 0.000 1.051 278 I HN 0.112 nan 8.210 nan 0.000 0.409 279 A N 1.205 123.994 122.820 -0.051 0.000 2.469 279 A HA 0.691 5.013 4.320 0.003 0.000 0.245 279 A C 1.078 178.650 177.584 -0.020 0.000 1.221 279 A CA 0.233 52.250 52.037 -0.033 0.000 0.946 279 A CB -0.244 18.738 19.000 -0.031 0.000 1.049 279 A HN 0.740 nan 8.150 nan 0.000 0.529 280 G N -2.063 106.725 108.800 -0.020 0.000 2.746 280 G HA2 0.463 4.425 3.960 0.003 0.000 0.685 280 G HA3 0.463 4.425 3.960 0.003 0.000 0.685 280 G C 0.416 175.327 174.900 0.018 0.000 1.350 280 G CA -0.109 44.991 45.100 -0.000 0.000 0.837 280 G HN 2.250 nan 8.290 nan 0.000 0.564 281 G N -0.479 108.347 108.800 0.043 0.000 2.441 281 G HA2 0.776 4.738 3.960 0.003 0.000 0.222 281 G HA3 0.776 4.738 3.960 0.003 0.000 0.222 281 G C -0.627 174.329 174.900 0.094 0.000 1.254 281 G CA 0.705 45.841 45.100 0.060 0.000 0.959 281 G HN 2.331 nan 8.290 nan 0.000 0.474 282 E N -1.374 118.904 120.200 0.130 0.000 2.412 282 E HA 0.761 5.113 4.350 0.003 0.000 0.279 282 E C -1.189 175.569 176.600 0.263 0.000 0.984 282 E CA -1.167 55.314 56.400 0.136 0.000 0.788 282 E CB 2.418 32.141 29.700 0.038 0.000 1.277 282 E HN 1.517 nan 8.360 nan 0.000 0.455 283 F N -0.562 119.454 119.950 0.111 0.000 2.686 283 F HA 0.940 5.469 4.527 0.004 0.000 0.311 283 F C -1.646 174.247 175.800 0.154 0.000 1.128 283 F CA -0.804 57.280 58.000 0.140 0.000 0.946 283 F CB 1.404 40.509 39.000 0.176 0.000 1.336 283 F HN 0.777 nan 8.300 nan 0.000 0.457 284 A N 2.440 125.425 122.820 0.275 0.000 2.566 284 A HA 0.930 5.251 4.320 0.003 0.000 0.292 284 A C -1.853 175.916 177.584 0.309 0.000 1.112 284 A CA -0.727 51.435 52.037 0.208 0.000 0.707 284 A CB 2.164 21.363 19.000 0.331 0.000 1.302 284 A HN 1.632 nan 8.150 nan 0.000 0.409 285 L N -1.531 119.743 121.223 0.085 0.000 2.506 285 L HA 0.665 5.007 4.340 0.003 0.000 0.257 285 L C -0.655 175.781 176.870 -0.723 0.000 0.964 285 L CA -0.435 54.238 54.840 -0.278 0.000 0.836 285 L CB 1.035 42.877 42.059 -0.362 0.000 1.384 285 L HN 0.980 nan 8.230 nan 0.000 0.410 286 E N 2.352 121.817 120.200 -1.226 0.000 2.316 286 E HA 0.172 4.524 4.350 0.003 0.000 0.275 286 E C -0.824 175.522 176.600 -0.423 0.000 1.029 286 E CA -0.323 55.315 56.400 -1.270 0.000 0.871 286 E CB 0.704 29.685 29.700 -1.198 0.000 1.022 286 E HN 0.726 nan 8.360 nan 0.000 0.418 287 H N 3.211 122.019 119.070 -0.436 0.000 2.508 287 H HA 0.048 4.606 4.556 0.003 0.000 0.358 287 H C 1.347 176.408 175.328 -0.445 0.000 1.212 287 H CA 0.032 55.833 56.048 -0.412 0.000 1.356 287 H CB 1.584 31.143 29.762 -0.338 0.000 1.525 287 H HN 0.519 nan 8.280 nan 0.000 0.578 288 V N 1.125 120.301 119.914 -1.230 0.000 2.828 288 V HA -0.203 3.919 4.120 0.003 0.000 0.260 288 V C 1.904 177.752 176.094 -0.411 0.000 1.101 288 V CA 1.909 63.745 62.300 -0.775 0.000 1.123 288 V CB -1.058 30.244 31.823 -0.869 0.000 0.704 288 V HN 0.673 nan 8.190 nan 0.000 0.493 289 S N -0.225 115.302 115.700 -0.288 0.000 2.496 289 S HA 0.387 4.859 4.470 0.003 0.000 0.224 289 S C 1.825 176.402 174.600 -0.037 0.000 0.996 289 S CA 0.960 59.123 58.200 -0.061 0.000 0.927 289 S CB 0.323 63.579 63.200 0.093 0.000 0.774 289 S HN 1.693 nan 8.310 nan 0.000 0.524 290 G N 0.736 109.502 108.800 -0.057 0.000 2.238 290 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 290 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 290 G C -0.435 174.490 174.900 0.042 0.000 0.996 290 G CA -0.015 45.080 45.100 -0.009 0.000 0.632 290 G HN 0.536 nan 8.290 nan 0.000 0.503 291 D N -0.075 120.343 120.400 0.031 0.000 2.341 291 D HA 0.474 5.115 4.640 0.003 0.000 0.245 291 D C -0.121 176.198 176.300 0.033 0.000 1.106 291 D CA 0.076 54.118 54.000 0.071 0.000 0.905 291 D CB 0.522 41.323 40.800 0.002 0.000 1.202 291 D HN 0.251 nan 8.370 nan 0.000 0.426 292 W N 1.279 122.567 121.300 -0.020 0.000 2.390 292 W HA 0.385 5.046 4.660 0.002 0.000 0.312 292 W C -0.224 176.261 176.519 -0.058 0.000 1.123 292 W CA -0.559 56.774 57.345 -0.019 0.000 1.202 292 W CB 0.644 30.095 29.460 -0.014 0.000 1.251 292 W HN 0.035 nan 8.180 nan 0.000 0.511 293 L N 4.146 125.406 121.223 0.061 0.000 2.275 293 L HA 0.420 4.761 4.340 0.003 0.000 0.288 293 L C 0.227 177.093 176.870 -0.007 0.000 1.046 293 L CA -0.884 53.942 54.840 -0.023 0.000 0.805 293 L CB 0.954 42.950 42.059 -0.105 0.000 1.193 293 L HN 0.295 nan 8.230 nan 0.000 0.426 294 K N 3.449 123.825 120.400 -0.040 0.000 2.316 294 K HA 0.518 4.839 4.320 0.003 0.000 0.267 294 K C -1.224 175.259 176.600 -0.196 0.000 1.025 294 K CA -0.517 55.721 56.287 -0.081 0.000 0.896 294 K CB 1.339 33.821 32.500 -0.030 0.000 1.124 294 K HN 0.396 nan 8.250 nan 0.000 0.451 295 V N 2.908 122.575 119.914 -0.412 0.000 2.435 295 V HA 0.478 4.600 4.120 0.003 0.000 0.290 295 V C 0.519 176.432 176.094 -0.303 0.000 1.030 295 V CA -0.976 61.038 62.300 -0.477 0.000 0.881 295 V CB 1.555 32.789 31.823 -0.983 0.000 0.983 295 V HN 0.883 nan 8.190 nan 0.000 0.445 296 G N 4.364 113.091 108.800 -0.120 0.000 2.335 296 G HA2 0.677 4.638 3.960 0.003 0.000 0.316 296 G HA3 0.677 4.638 3.960 0.003 0.000 0.316 296 G C -0.680 174.239 174.900 0.031 0.000 1.129 296 G CA -0.521 44.562 45.100 -0.029 0.000 0.899 296 G HN 0.660 nan 8.290 nan 0.000 0.448 297 I N 3.008 123.623 120.570 0.076 0.000 2.307 297 I HA 0.104 4.276 4.170 0.003 0.000 0.289 297 I C 0.186 176.322 176.117 0.032 0.000 1.021 297 I CA -0.694 60.651 61.300 0.075 0.000 1.224 297 I CB 1.675 39.733 38.000 0.095 0.000 1.376 297 I HN 0.052 nan 8.210 nan 0.000 0.470 298 V N 9.010 128.934 119.914 0.018 0.000 2.585 298 V HA 0.052 4.174 4.120 0.003 0.000 0.296 298 V C -1.961 174.133 176.094 -0.001 0.000 1.035 298 V CA -1.129 61.175 62.300 0.008 0.000 1.084 298 V CB 0.089 31.916 31.823 0.006 0.000 0.953 298 V HN 0.578 nan 8.190 nan 0.000 0.483 299 P HA 0.247 nan 4.420 nan 0.000 0.264 299 P C 0.928 178.223 177.300 -0.009 0.000 1.193 299 P CA 1.423 64.519 63.100 -0.006 0.000 0.763 299 P CB 0.625 32.323 31.700 -0.004 0.000 0.810 300 G N 2.540 111.332 108.800 -0.014 0.000 2.232 300 G HA2 -0.212 3.750 3.960 0.003 0.000 0.226 300 G HA3 -0.212 3.750 3.960 0.003 0.000 0.226 300 G C 0.037 174.927 174.900 -0.016 0.000 0.996 300 G CA -0.411 44.681 45.100 -0.013 0.000 0.626 300 G HN 0.557 nan 8.290 nan 0.000 0.509 301 E N 1.325 121.513 120.200 -0.020 0.000 2.167 301 E HA 0.473 4.825 4.350 0.003 0.000 0.247 301 E C 0.316 176.887 176.600 -0.048 0.000 0.961 301 E CA -0.533 55.852 56.400 -0.025 0.000 0.797 301 E CB 1.626 31.317 29.700 -0.015 0.000 1.182 301 E HN 0.219 nan 8.360 nan 0.000 0.437 302 V N 3.505 123.389 119.914 -0.050 0.000 2.763 302 V HA -0.049 4.073 4.120 0.003 0.000 0.306 302 V C 0.296 176.326 176.094 -0.106 0.000 1.059 302 V CA 0.359 62.617 62.300 -0.070 0.000 1.138 302 V CB 0.221 32.015 31.823 -0.048 0.000 0.940 302 V HN 0.471 nan 8.190 nan 0.000 0.489 303 I N 4.031 124.506 120.570 -0.158 0.000 2.378 303 I HA 0.638 4.809 4.170 0.003 0.000 0.291 303 I C 0.405 176.440 176.117 -0.138 0.000 0.992 303 I CA 0.169 61.322 61.300 -0.246 0.000 1.154 303 I CB 1.484 39.164 38.000 -0.534 0.000 1.315 303 I HN 0.734 nan 8.210 nan 0.000 0.448 304 A N 7.364 130.139 122.820 -0.074 0.000 2.311 304 A HA 0.890 5.211 4.320 0.003 0.000 0.334 304 A C -2.596 175.003 177.584 0.026 0.000 1.139 304 A CA -1.825 50.206 52.037 -0.010 0.000 0.830 304 A CB 0.289 19.290 19.000 0.003 0.000 1.234 304 A HN 0.478 nan 8.150 nan 0.000 0.483 305 P HA 0.221 nan 4.420 nan 0.000 0.261 305 P C 0.981 178.304 177.300 0.038 0.000 1.183 305 P CA 2.167 65.295 63.100 0.046 0.000 0.761 305 P CB 0.501 32.212 31.700 0.018 0.000 0.785 306 G N 2.658 111.490 108.800 0.053 0.000 2.184 306 G HA2 -0.346 3.615 3.960 0.003 0.000 0.264 306 G HA3 -0.346 3.615 3.960 0.003 0.000 0.264 306 G C 0.299 175.244 174.900 0.075 0.000 0.975 306 G CA 0.173 45.299 45.100 0.044 0.000 0.642 306 G HN 0.591 nan 8.290 nan 0.000 0.536 307 M N 0.790 120.455 119.600 0.108 0.000 2.252 307 M HA 0.462 4.943 4.480 0.003 0.000 0.333 307 M C 0.641 177.076 176.300 0.225 0.000 1.111 307 M CA 0.243 55.617 55.300 0.124 0.000 1.140 307 M CB 0.330 32.975 32.600 0.075 0.000 1.538 307 M HN 0.277 nan 8.290 nan 0.000 0.448 308 R N 3.307 123.912 120.500 0.175 0.000 2.664 308 R HA 0.582 4.924 4.340 0.003 0.000 0.286 308 R C -1.055 175.379 176.300 0.223 0.000 0.967 308 R CA -1.019 55.195 56.100 0.190 0.000 0.933 308 R CB 1.699 32.060 30.300 0.101 0.000 1.146 308 R HN 0.566 nan 8.270 nan 0.000 0.468 309 K N 1.171 121.739 120.400 0.279 0.000 2.482 309 K HA 0.482 4.804 4.320 0.003 0.000 0.257 309 K C -1.132 175.587 176.600 0.199 0.000 0.969 309 K CA -0.855 55.590 56.287 0.264 0.000 0.842 309 K CB 2.641 35.389 32.500 0.413 0.000 1.359 309 K HN 0.246 nan 8.250 nan 0.000 0.441 310 V N 2.564 122.572 119.914 0.156 0.000 2.495 310 V HA 0.504 4.626 4.120 0.003 0.000 0.298 310 V C -0.039 176.122 176.094 0.112 0.000 1.031 310 V CA -0.809 61.563 62.300 0.121 0.000 0.871 310 V CB 1.678 33.555 31.823 0.090 0.000 0.988 310 V HN 0.565 nan 8.190 nan 0.000 0.432 311 I N 3.843 124.474 120.570 0.101 0.000 2.388 311 I HA 0.324 4.496 4.170 0.003 0.000 0.281 311 I C 0.409 176.552 176.117 0.044 0.000 1.046 311 I CA -0.327 61.012 61.300 0.066 0.000 1.187 311 I CB 1.023 39.058 38.000 0.059 0.000 1.351 311 I HN 0.670 nan 8.210 nan 0.000 0.472 312 E N 4.451 124.671 120.200 0.034 0.000 2.414 312 E HA 0.203 4.554 4.350 0.003 0.000 0.263 312 E C 1.081 177.687 176.600 0.011 0.000 1.000 312 E CA 0.598 57.017 56.400 0.031 0.000 0.914 312 E CB 0.660 30.377 29.700 0.029 0.000 0.948 312 E HN 0.902 nan 8.360 nan 0.000 0.444 313 G N 3.015 111.834 108.800 0.031 0.000 2.179 313 G HA2 -0.261 3.700 3.960 0.003 0.000 0.260 313 G HA3 -0.261 3.700 3.960 0.003 0.000 0.260 313 G C 0.597 175.477 174.900 -0.033 0.000 0.977 313 G CA -0.068 45.046 45.100 0.024 0.000 0.641 313 G HN 0.399 nan 8.290 nan 0.000 0.533 314 K N 0.820 121.206 120.400 -0.024 0.000 2.498 314 K HA 0.360 4.681 4.320 0.003 0.000 0.207 314 K C 1.494 178.172 176.600 0.130 0.000 1.033 314 K CA 0.528 56.770 56.287 -0.074 0.000 1.138 314 K CB 0.579 32.976 32.500 -0.171 0.000 0.860 314 K HN 0.454 nan 8.250 nan 0.000 0.490 315 G N 0.452 109.340 108.800 0.146 0.000 2.829 315 G HA2 0.308 4.269 3.960 0.003 0.000 0.173 315 G HA3 0.308 4.269 3.960 0.003 0.000 0.173 315 G C 0.093 175.125 174.900 0.219 0.000 1.476 315 G CA -0.448 44.751 45.100 0.165 0.000 1.072 315 G HN -0.028 nan 8.290 nan 0.000 0.577 316 M N 0.881 120.583 119.600 0.170 0.000 2.359 316 M HA 0.321 4.803 4.480 0.003 0.000 0.322 316 M C -2.075 174.262 176.300 0.062 0.000 1.166 316 M CA -1.763 53.625 55.300 0.147 0.000 1.067 316 M CB 0.873 33.502 32.600 0.048 0.000 1.523 316 M HN 0.103 nan 8.290 nan 0.000 0.467 325 G N 0.697 109.596 108.800 0.164 0.000 2.525 325 G HA2 0.326 4.288 3.960 0.003 0.000 0.276 325 G HA3 0.326 4.288 3.960 0.003 0.000 0.276 325 G C -0.477 174.493 174.900 0.117 0.000 1.388 325 G CA -0.561 44.603 45.100 0.106 0.000 1.050 325 G HN 0.486 nan 8.290 nan 0.000 0.520 326 N N -1.112 117.643 118.700 0.093 0.000 2.459 326 N HA 0.358 5.100 4.740 0.003 0.000 0.288 326 N C -1.025 174.549 175.510 0.107 0.000 1.186 326 N CA -0.591 52.512 53.050 0.088 0.000 0.917 326 N CB 2.202 40.733 38.487 0.074 0.000 1.219 326 N HN 0.263 nan 8.380 nan 0.000 0.525 327 L N 1.717 123.007 121.223 0.112 0.000 2.282 327 L HA 0.520 4.862 4.340 0.003 0.000 0.288 327 L C -0.863 176.092 176.870 0.142 0.000 1.033 327 L CA -0.585 54.349 54.840 0.157 0.000 0.807 327 L CB 0.596 42.761 42.059 0.175 0.000 1.209 327 L HN 0.422 nan 8.230 nan 0.000 0.423 328 I N 5.982 126.638 120.570 0.143 0.000 2.339 328 I HA 0.356 4.527 4.170 0.003 0.000 0.290 328 I C -0.279 175.890 176.117 0.087 0.000 0.994 328 I CA -0.383 60.982 61.300 0.108 0.000 1.191 328 I CB 1.776 39.825 38.000 0.082 0.000 1.343 328 I HN 0.457 nan 8.210 nan 0.000 0.458 329 I N 6.512 127.112 120.570 0.050 0.000 2.354 329 I HA 0.328 4.500 4.170 0.003 0.000 0.292 329 I C -0.035 175.928 176.117 -0.257 0.000 0.989 329 I CA -0.644 60.577 61.300 -0.131 0.000 1.188 329 I CB 1.428 39.287 38.000 -0.235 0.000 1.342 329 I HN 0.499 nan 8.210 nan 0.000 0.457 330 K N 6.646 126.860 120.400 -0.311 0.000 2.240 330 K HA 0.500 4.822 4.320 0.003 0.000 0.271 330 K C -1.326 175.068 176.600 -0.342 0.000 1.018 330 K CA -0.467 55.702 56.287 -0.197 0.000 0.874 330 K CB 0.883 33.306 32.500 -0.128 0.000 1.098 330 K HN 0.285 nan 8.250 nan 0.000 0.458 331 F N 1.556 121.463 119.950 -0.072 0.000 2.399 331 F HA 0.297 4.825 4.527 0.002 0.000 0.334 331 F C 0.611 176.359 175.800 -0.088 0.000 1.097 331 F CA -0.326 57.611 58.000 -0.104 0.000 1.076 331 F CB 2.047 40.986 39.000 -0.101 0.000 1.162 331 F HN 0.305 nan 8.300 nan 0.000 0.495 332 T N 4.382 118.986 114.554 0.083 0.000 2.824 332 T HA 0.589 4.941 4.350 0.003 0.000 0.282 332 T C -0.409 174.334 174.700 0.070 0.000 0.993 332 T CA -0.501 61.620 62.100 0.033 0.000 0.967 332 T CB 0.951 69.798 68.868 -0.034 0.000 0.960 332 T HN 0.288 nan 8.240 nan 0.000 0.441 333 I N 3.114 123.738 120.570 0.089 0.000 2.330 333 I HA 0.378 4.550 4.170 0.003 0.000 0.289 333 I C 0.030 176.274 176.117 0.211 0.000 1.001 333 I CA -1.038 60.349 61.300 0.145 0.000 1.193 333 I CB 1.416 39.545 38.000 0.215 0.000 1.345 333 I HN 0.266 nan 8.210 nan 0.000 0.461 334 K N 6.981 127.470 120.400 0.149 0.000 2.297 334 K HA 0.378 4.700 4.320 0.003 0.000 0.286 334 K C -1.217 175.527 176.600 0.239 0.000 1.053 334 K CA 0.353 56.730 56.287 0.152 0.000 0.940 334 K CB 0.270 32.807 32.500 0.063 0.000 1.019 334 K HN 0.297 nan 8.250 nan 0.000 0.475 335 F N 4.784 124.685 119.950 -0.081 0.000 2.403 335 F HA 0.417 4.946 4.527 0.002 0.000 0.326 335 F C -1.314 174.401 175.800 -0.142 0.000 1.081 335 F CA -2.380 55.546 58.000 -0.124 0.000 1.041 335 F CB 1.289 40.225 39.000 -0.106 0.000 1.234 335 F HN 0.528 nan 8.300 nan 0.000 0.503 336 P HA 0.094 nan 4.420 nan 0.000 0.272 336 P C -0.765 176.534 177.300 -0.001 0.000 1.230 336 P CA -0.339 62.651 63.100 -0.184 0.000 0.788 336 P CB 0.587 31.880 31.700 -0.679 0.000 0.949 337 E N 0.904 121.147 120.200 0.073 0.000 2.405 337 E HA 0.154 4.506 4.350 0.003 0.000 0.253 337 E C 0.106 176.811 176.600 0.174 0.000 1.257 337 E CA -0.290 56.176 56.400 0.110 0.000 0.960 337 E CB 0.122 29.883 29.700 0.102 0.000 1.077 337 E HN 0.381 nan 8.360 nan 0.000 0.512 338 N N 1.502 120.250 118.700 0.081 0.000 2.479 338 N HA -0.022 4.720 4.740 0.003 0.000 0.257 338 N C -0.173 175.296 175.510 -0.069 0.000 1.232 338 N CA 0.328 53.319 53.050 -0.098 0.000 0.920 338 N CB 0.071 38.367 38.487 -0.318 0.000 1.105 338 N HN 0.433 nan 8.380 nan 0.000 0.444 339 H N 0.010 119.122 119.070 0.071 0.000 2.826 339 H HA -0.180 4.373 4.556 -0.005 0.000 0.306 339 H C 0.786 176.098 175.328 -0.027 0.000 1.235 339 H CA 0.609 56.633 56.048 -0.039 0.000 1.150 339 H CB -2.158 27.600 29.762 -0.007 0.000 1.409 339 H HN 0.664 nan 8.280 nan 0.000 0.420 340 F N -0.872 119.114 119.950 0.060 0.000 2.661 340 F HA 0.354 4.880 4.527 -0.001 0.000 0.298 340 F C 1.027 176.848 175.800 0.036 0.000 1.137 340 F CA 0.864 58.890 58.000 0.042 0.000 1.454 340 F CB 0.514 39.523 39.000 0.014 0.000 1.103 340 F HN 0.169 nan 8.300 nan 0.000 0.577 341 T N -0.528 113.697 114.554 -0.548 0.000 2.731 341 T HA 0.445 4.797 4.350 0.003 0.000 0.300 341 T C -0.864 173.681 174.700 -0.259 0.000 1.283 341 T CA -0.276 61.626 62.100 -0.331 0.000 1.005 341 T CB 1.068 69.723 68.868 -0.356 0.000 1.420 341 T HN 0.315 nan 8.240 nan 0.000 0.503 342 S N 1.140 116.752 115.700 -0.147 0.000 2.592 342 S HA 0.262 4.734 4.470 0.003 0.000 0.271 342 S C 1.029 175.562 174.600 -0.111 0.000 1.326 342 S CA -0.151 57.989 58.200 -0.100 0.000 1.024 342 S CB 0.864 64.030 63.200 -0.056 0.000 0.921 342 S HN 0.736 nan 8.310 nan 0.000 0.527 343 E N 2.043 122.197 120.200 -0.076 0.000 2.097 343 E HA -0.206 4.145 4.350 0.003 0.000 0.196 343 E C 1.668 178.238 176.600 -0.051 0.000 1.000 343 E CA 2.090 58.453 56.400 -0.061 0.000 0.804 343 E CB -0.576 29.104 29.700 -0.034 0.000 0.740 343 E HN 0.890 nan 8.360 nan 0.000 0.454 344 E N 0.491 120.666 120.200 -0.041 0.000 2.077 344 E HA -0.140 4.212 4.350 0.003 0.000 0.193 344 E C 1.849 178.432 176.600 -0.030 0.000 0.989 344 E CA 0.997 57.380 56.400 -0.029 0.000 0.800 344 E CB -0.177 29.510 29.700 -0.022 0.000 0.746 344 E HN 0.234 nan 8.360 nan 0.000 0.452 345 N N 0.791 119.466 118.700 -0.042 0.000 2.188 345 N HA -0.095 4.646 4.740 0.003 0.000 0.184 345 N C 1.941 177.432 175.510 -0.032 0.000 1.018 345 N CA 0.750 53.780 53.050 -0.032 0.000 0.858 345 N CB -0.082 38.382 38.487 -0.038 0.000 0.989 345 N HN 0.175 nan 8.380 nan 0.000 0.426 346 L N 1.168 122.351 121.223 -0.066 0.000 2.131 346 L HA -0.135 4.207 4.340 0.003 0.000 0.210 346 L C 2.107 178.970 176.870 -0.011 0.000 1.092 346 L CA 1.153 55.965 54.840 -0.046 0.000 0.759 346 L CB -0.220 41.791 42.059 -0.081 0.000 0.903 346 L HN 0.112 nan 8.230 nan 0.000 0.435 347 K N -0.021 120.370 120.400 -0.015 0.000 2.217 347 K HA -0.122 4.199 4.320 0.003 0.000 0.202 347 K C 2.030 178.630 176.600 0.001 0.000 1.051 347 K CA 0.827 57.111 56.287 -0.005 0.000 0.952 347 K CB 0.041 32.536 32.500 -0.007 0.000 0.736 347 K HN 0.266 nan 8.250 nan 0.000 0.453 348 K N 0.853 121.254 120.400 0.001 0.000 2.148 348 K HA -0.040 4.282 4.320 0.003 0.000 0.204 348 K C 1.935 178.542 176.600 0.012 0.000 1.050 348 K CA 0.774 57.064 56.287 0.006 0.000 0.942 348 K CB -0.036 32.468 32.500 0.006 0.000 0.724 348 K HN 0.096 nan 8.250 nan 0.000 0.446 349 L N 1.286 122.521 121.223 0.019 0.000 2.131 349 L HA -0.186 4.156 4.340 0.003 0.000 0.210 349 L C 2.170 179.052 176.870 0.019 0.000 1.092 349 L CA 0.968 55.824 54.840 0.027 0.000 0.759 349 L CB -0.361 41.727 42.059 0.047 0.000 0.903 349 L HN 0.199 nan 8.230 nan 0.000 0.435 350 E N 0.072 120.282 120.200 0.016 0.000 2.160 350 E HA -0.280 4.072 4.350 0.003 0.000 0.195 350 E C 1.762 178.367 176.600 0.009 0.000 0.991 350 E CA 1.224 57.631 56.400 0.013 0.000 0.810 350 E CB -0.024 29.682 29.700 0.010 0.000 0.742 350 E HN 0.561 nan 8.360 nan 0.000 0.466 351 E N -0.333 119.872 120.200 0.008 0.000 2.474 351 E HA 0.057 4.409 4.350 0.003 0.000 0.194 351 E C 1.750 178.353 176.600 0.005 0.000 1.041 351 E CA -0.076 56.327 56.400 0.006 0.000 0.874 351 E CB 0.316 30.019 29.700 0.005 0.000 0.914 351 E HN 0.187 nan 8.360 nan 0.000 0.498 352 I N 0.059 120.633 120.570 0.006 0.000 3.039 352 I HA 0.043 4.215 4.170 0.003 0.000 0.270 352 I C 0.756 176.875 176.117 0.002 0.000 1.150 352 I CA 0.061 61.363 61.300 0.004 0.000 1.448 352 I CB 0.329 38.332 38.000 0.004 0.000 1.197 352 I HN -0.039 nan 8.210 nan 0.000 0.450 353 L N 1.495 122.720 121.223 0.005 0.000 2.439 353 L HA 0.299 4.641 4.340 0.003 0.000 0.261 353 L C -2.029 174.845 176.870 0.006 0.000 1.153 353 L CA -1.788 53.054 54.840 0.004 0.000 0.808 353 L CB -0.198 41.866 42.059 0.008 0.000 1.126 353 L HN -0.151 nan 8.230 nan 0.000 0.460 354 P HA 0.117 nan 4.420 nan 0.000 0.271 354 P C -2.422 174.883 177.300 0.008 0.000 1.233 354 P CA -0.749 62.355 63.100 0.006 0.000 0.789 354 P CB -0.373 31.330 31.700 0.005 0.000 0.951 355 P HA 0.053 nan 4.420 nan 0.000 0.264 355 P C 0.054 177.359 177.300 0.009 0.000 1.179 355 P CA 0.426 63.531 63.100 0.008 0.000 0.763 355 P CB 0.412 32.115 31.700 0.006 0.000 0.806 356 R N 1.734 122.240 120.500 0.010 0.000 2.707 356 R HA 0.378 4.720 4.340 0.003 0.000 0.270 356 R C 0.132 176.439 176.300 0.010 0.000 1.083 356 R CA -0.268 55.840 56.100 0.012 0.000 1.182 356 R CB 0.282 30.590 30.300 0.013 0.000 1.084 356 R HN 0.468 nan 8.270 nan 0.000 0.528 357 I N 2.432 123.008 120.570 0.011 0.000 2.406 357 I HA 0.268 4.439 4.170 0.003 0.000 0.290 357 I C -0.291 175.831 176.117 0.008 0.000 0.999 357 I CA -0.832 60.473 61.300 0.008 0.000 1.124 357 I CB 1.772 39.777 38.000 0.008 0.000 1.289 357 I HN 0.327 nan 8.210 nan 0.000 0.441 358 V N 3.688 123.606 119.914 0.007 0.000 2.960 358 V HA 0.699 4.820 4.120 0.003 0.000 0.315 358 V C -2.519 173.578 176.094 0.005 0.000 1.087 358 V CA -2.090 60.214 62.300 0.006 0.000 0.982 358 V CB 0.958 32.784 31.823 0.006 0.000 1.039 358 V HN 0.545 nan 8.190 nan 0.000 0.437 359 P HA 0.549 nan 4.420 nan 0.000 0.268 359 P C -0.597 176.704 177.300 0.003 0.000 1.204 359 P CA 0.130 63.232 63.100 0.003 0.000 0.768 359 P CB 0.862 32.564 31.700 0.003 0.000 0.842 360 A N 4.065 126.886 122.820 0.002 0.000 2.786 360 A HA 0.402 4.724 4.320 0.003 0.000 0.346 360 A C -0.038 177.547 177.584 0.001 0.000 1.265 360 A CA -0.604 51.434 52.037 0.002 0.000 0.858 360 A CB -0.376 18.625 19.000 0.002 0.000 1.118 360 A HN 0.519 nan 8.150 nan 0.000 0.482 361 I N 2.451 123.022 120.570 0.001 0.000 2.395 361 I HA 0.217 4.389 4.170 0.003 0.000 0.289 361 I C -1.830 174.288 176.117 0.001 0.000 1.023 361 I CA -1.785 59.515 61.300 0.001 0.000 1.350 361 I CB 1.230 39.230 38.000 0.002 0.000 1.409 361 I HN 0.407 nan 8.210 nan 0.000 0.507 362 P HA 0.025 nan 4.420 nan 0.000 0.262 362 P C -0.470 176.830 177.300 0.001 0.000 1.182 362 P CA -0.138 62.963 63.100 0.001 0.000 0.761 362 P CB 0.412 32.112 31.700 0.000 0.000 0.795 363 K N 2.608 123.009 120.400 0.001 0.000 2.295 363 K HA 0.054 4.376 4.320 0.003 0.000 0.270 363 K C 0.514 177.115 176.600 0.001 0.000 1.011 363 K CA -0.098 56.190 56.287 0.001 0.000 0.953 363 K CB 0.197 32.697 32.500 0.001 0.000 0.956 363 K HN 0.374 nan 8.250 nan 0.000 0.477 364 K N -0.963 119.438 120.400 0.001 0.000 3.583 364 K HA -0.188 4.134 4.320 0.003 0.000 0.287 364 K C -0.445 176.156 176.600 0.001 0.000 1.269 364 K CA 0.862 57.149 56.287 0.001 0.000 0.998 364 K CB -1.470 31.030 32.500 0.001 0.000 1.284 364 K HN 0.709 nan 8.250 nan 0.000 0.472 365 A N 1.437 124.257 122.820 0.001 0.000 2.351 365 A HA 0.392 4.714 4.320 0.003 0.000 0.257 365 A C 0.365 177.949 177.584 0.001 0.000 1.087 365 A CA 0.276 52.313 52.037 0.001 0.000 0.798 365 A CB 0.399 19.400 19.000 0.001 0.000 1.033 365 A HN 0.143 nan 8.150 nan 0.000 0.488 366 T N 1.577 116.132 114.554 0.001 0.000 2.814 366 T HA 0.432 4.784 4.350 0.003 0.000 0.297 366 T C -0.184 174.517 174.700 0.002 0.000 0.956 366 T CA -0.009 62.092 62.100 0.002 0.000 1.123 366 T CB 0.401 69.270 68.868 0.002 0.000 0.902 366 T HN 0.404 nan 8.240 nan 0.000 0.528 367 V N 4.338 124.253 119.914 0.002 0.000 2.448 367 V HA 0.341 4.463 4.120 0.003 0.000 0.295 367 V C -0.479 175.617 176.094 0.003 0.000 1.025 367 V CA -0.951 61.351 62.300 0.002 0.000 0.859 367 V CB 1.848 33.673 31.823 0.003 0.000 0.988 367 V HN 0.810 nan 8.190 nan 0.000 0.431 368 D N 3.558 123.960 120.400 0.003 0.000 2.441 368 D HA 0.263 4.905 4.640 0.003 0.000 0.231 368 D C -0.023 176.280 176.300 0.005 0.000 1.073 368 D CA -0.434 53.568 54.000 0.004 0.000 0.850 368 D CB 1.565 42.368 40.800 0.004 0.000 1.062 368 D HN 0.429 nan 8.370 nan 0.000 0.524 369 E N 1.487 121.690 120.200 0.005 0.000 2.265 369 E HA 0.115 4.467 4.350 0.003 0.000 0.272 369 E C -0.209 176.396 176.600 0.007 0.000 1.067 369 E CA 0.059 56.463 56.400 0.006 0.000 0.900 369 E CB 0.762 30.466 29.700 0.006 0.000 1.017 369 E HN 0.395 nan 8.360 nan 0.000 0.431 370 C N 2.566 121.871 119.300 0.008 0.000 2.562 370 C HA 0.642 5.103 4.460 0.003 0.000 0.332 370 C C 0.400 175.397 174.990 0.011 0.000 1.201 370 C CA -0.808 58.216 59.018 0.009 0.000 1.803 370 C CB 1.650 29.395 27.740 0.008 0.000 2.328 370 C HN 0.421 nan 8.230 nan 0.000 0.500 371 V N 1.871 121.793 119.914 0.013 0.000 2.815 371 V HA 0.501 4.623 4.120 0.003 0.000 0.314 371 V C -0.400 175.705 176.094 0.019 0.000 1.064 371 V CA -0.494 61.816 62.300 0.016 0.000 0.952 371 V CB 1.824 33.657 31.823 0.017 0.000 1.020 371 V HN 0.649 nan 8.190 nan 0.000 0.439 372 L N 3.436 124.671 121.223 0.021 0.000 2.275 372 L HA 0.761 5.103 4.340 0.003 0.000 0.288 372 L C 0.284 177.173 176.870 0.032 0.000 1.046 372 L CA -0.200 54.655 54.840 0.024 0.000 0.805 372 L CB 1.459 43.530 42.059 0.020 0.000 1.193 372 L HN 0.775 nan 8.230 nan 0.000 0.426 373 A N 2.744 125.588 122.820 0.040 0.000 2.337 373 A HA 0.493 4.815 4.320 0.003 0.000 0.331 373 A C -0.652 176.972 177.584 0.067 0.000 1.137 373 A CA -0.772 51.293 52.037 0.046 0.000 0.807 373 A CB 0.794 19.819 19.000 0.042 0.000 1.250 373 A HN 0.649 nan 8.150 nan 0.000 0.468 374 D N 0.160 120.598 120.400 0.063 0.000 2.382 374 D HA 0.190 4.832 4.640 0.003 0.000 0.240 374 D C -1.009 175.368 176.300 0.128 0.000 1.146 374 D CA 0.899 54.950 54.000 0.085 0.000 0.897 374 D CB 0.662 41.495 40.800 0.055 0.000 1.197 374 D HN 0.339 nan 8.370 nan 0.000 0.432 375 F N 2.063 122.008 119.950 -0.007 0.000 2.361 375 F HA 0.109 4.642 4.527 0.011 0.000 0.364 375 F C 0.021 175.816 175.800 -0.008 0.000 1.120 375 F CA -0.833 57.162 58.000 -0.009 0.000 1.102 375 F CB 0.672 39.663 39.000 -0.015 0.000 1.183 375 F HN 0.026 nan 8.300 nan 0.000 0.476 376 D N 8.733 128.827 120.400 -0.510 0.000 2.380 376 D HA 0.213 4.854 4.640 0.003 0.000 0.230 376 D C -1.655 174.235 176.300 -0.684 0.000 1.154 376 D CA -1.767 51.978 54.000 -0.426 0.000 0.859 376 D CB 1.785 42.440 40.800 -0.243 0.000 1.045 376 D HN 0.356 nan 8.370 nan 0.000 0.495 377 P HA -0.169 nan 4.420 nan 0.000 0.218 377 P C 0.263 177.416 177.300 -0.244 0.000 1.154 377 P CA 1.059 63.957 63.100 -0.336 0.000 0.872 377 P CB 0.112 31.761 31.700 -0.086 0.000 0.790 378 A N 0.000 122.708 122.820 -0.187 0.000 2.254 378 A HA 0.000 4.322 4.320 0.003 0.000 0.244 378 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 378 A CB 0.000 18.943 19.000 -0.096 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486