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 1pih_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASEPRAEDGH AHDYVNEAAD ASGHPRYQEG QLCENCAFWG EAVQDGWGRC DATA SEQUENCE THPDFDEVLV KAEGWCSVYA PAS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.564 177.584 -0.034 0.000 0.000 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.000 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.000 2 S N 1.393 117.071 115.700 -0.036 0.000 4.051 2 S HA 0.381 5.081 4.470 0.383 0.000 0.215 2 S C -0.104 174.455 174.600 -0.069 0.000 1.289 2 S CA -0.024 58.148 58.200 -0.047 0.000 0.907 2 S CB -0.690 62.483 63.200 -0.046 0.000 1.603 2 S HN 0.513 nan 8.310 nan 0.000 0.453 3 E N 3.572 123.732 120.200 -0.066 0.000 2.459 3 E HA 0.119 4.699 4.350 0.383 0.000 0.264 3 E C -1.975 174.552 176.600 -0.121 0.000 1.055 3 E CA -1.204 55.148 56.400 -0.079 0.000 0.957 3 E CB -0.006 29.653 29.700 -0.068 0.000 0.952 3 E HN 0.358 nan 8.360 nan 0.000 0.448 4 P HA 0.008 nan 4.420 nan 0.000 0.268 4 P C -0.764 176.398 177.300 -0.231 0.000 1.205 4 P CA 0.124 63.121 63.100 -0.171 0.000 0.771 4 P CB 0.523 32.151 31.700 -0.119 0.000 0.858 5 R N 1.652 121.911 120.500 -0.401 0.000 2.502 5 R HA 0.259 4.829 4.340 0.383 0.000 0.292 5 R C 0.725 176.917 176.300 -0.179 0.000 0.998 5 R CA -0.122 55.607 56.100 -0.617 0.000 1.056 5 R CB -0.072 29.481 30.300 -1.246 0.000 0.939 5 R HN 0.535 nan 8.270 nan 0.000 0.411 6 A N 3.669 126.525 122.820 0.059 0.000 2.531 6 A HA 0.015 4.564 4.320 0.383 0.000 0.236 6 A C -0.189 177.549 177.584 0.256 0.000 1.062 6 A CA -0.263 51.797 52.037 0.039 0.000 0.760 6 A CB 0.196 19.083 19.000 -0.188 0.000 0.995 6 A HN 0.683 nan 8.150 nan 0.000 0.501 7 E N 1.558 121.899 120.200 0.235 0.000 2.354 7 E HA 0.196 4.776 4.350 0.383 0.000 0.269 7 E C -0.628 176.255 176.600 0.471 0.000 1.036 7 E CA -0.282 56.302 56.400 0.306 0.000 0.876 7 E CB 0.506 30.357 29.700 0.251 0.000 1.009 7 E HN 0.532 nan 8.360 nan 0.000 0.416 8 D N 2.245 122.882 120.400 0.395 0.000 2.412 8 D HA 0.135 5.005 4.640 0.383 0.000 0.257 8 D C 0.860 177.346 176.300 0.310 0.000 1.217 8 D CA 1.016 55.228 54.000 0.354 0.000 0.897 8 D CB 0.743 41.665 40.800 0.203 0.000 1.132 8 D HN 0.774 nan 8.370 nan 0.000 0.493 9 G N 2.847 111.872 108.800 0.375 0.000 2.136 9 G HA2 -0.351 3.839 3.960 0.383 0.000 0.242 9 G HA3 -0.351 3.839 3.960 0.383 0.000 0.242 9 G C 0.897 175.932 174.900 0.225 0.000 0.989 9 G CA 0.719 45.984 45.100 0.275 0.000 0.682 9 G HN 0.705 nan 8.290 nan 0.000 0.522 10 H N 0.344 119.551 119.070 0.229 0.000 2.265 10 H HA 0.264 5.045 4.556 0.375 0.000 0.293 10 H C 1.449 176.773 175.328 -0.006 0.000 1.089 10 H CA 3.672 59.771 56.048 0.085 0.000 1.244 10 H CB 0.046 29.827 29.762 0.032 0.000 1.355 10 H HN 1.447 nan 8.280 nan 0.000 0.485 11 A N -2.296 120.479 122.820 -0.074 0.000 2.610 11 A HA 0.402 4.952 4.320 0.383 0.000 0.291 11 A C -0.919 176.781 177.584 0.194 0.000 1.086 11 A CA -0.106 51.805 52.037 -0.210 0.000 0.677 11 A CB 0.536 19.221 19.000 -0.526 0.000 1.278 11 A HN 0.678 nan 8.150 nan 0.000 0.414 12 H N 1.413 120.520 119.070 0.062 0.000 2.626 12 H HA -0.168 4.621 4.556 0.389 0.000 0.317 12 H C -0.451 175.042 175.328 0.275 0.000 1.140 12 H CA 1.167 57.326 56.048 0.184 0.000 1.134 12 H CB -1.429 28.482 29.762 0.250 0.000 1.486 12 H HN 0.889 nan 8.280 nan 0.000 0.417 13 D N -3.089 117.532 120.400 0.369 0.000 2.911 13 D HA -0.271 4.598 4.640 0.383 0.000 0.227 13 D C 0.226 176.766 176.300 0.399 0.000 1.164 13 D CA 1.213 55.436 54.000 0.371 0.000 0.782 13 D CB -1.885 39.195 40.800 0.467 0.000 1.094 13 D HN 0.700 nan 8.370 nan 0.000 0.425 14 Y N 1.279 121.789 120.300 0.350 0.000 2.597 14 Y HA 0.220 4.706 4.550 -0.107 0.000 0.336 14 Y C 0.408 176.483 175.900 0.292 0.000 1.216 14 Y CA -0.219 58.096 58.100 0.359 0.000 1.463 14 Y CB 0.722 39.496 38.460 0.524 0.000 1.303 14 Y HN 0.020 nan 8.280 nan 0.000 0.576 15 V N 3.322 122.924 119.914 -0.520 0.000 2.823 15 V HA 0.418 4.767 4.120 0.383 0.000 0.312 15 V C 0.156 175.739 176.094 -0.852 0.000 1.072 15 V CA -1.093 60.939 62.300 -0.448 0.000 0.937 15 V CB 2.058 33.763 31.823 -0.198 0.000 1.013 15 V HN 0.911 nan 8.190 nan 0.000 0.430 16 N N 1.242 119.728 118.700 -0.357 0.000 2.331 16 N HA -0.024 4.946 4.740 0.383 0.000 0.180 16 N C 0.393 175.798 175.510 -0.175 0.000 1.019 16 N CA 1.001 53.962 53.050 -0.148 0.000 0.881 16 N CB 0.421 38.997 38.487 0.149 0.000 0.972 16 N HN 0.930 nan 8.380 nan 0.000 0.435 17 E N -0.075 120.026 120.200 -0.166 0.000 2.155 17 E HA 0.415 4.994 4.350 0.383 0.000 0.264 17 E C 0.375 176.860 176.600 -0.191 0.000 0.886 17 E CA -0.466 55.843 56.400 -0.151 0.000 0.752 17 E CB 1.322 30.952 29.700 -0.115 0.000 1.133 17 E HN 0.073 nan 8.360 nan 0.000 0.414 18 A N 4.519 127.250 122.820 -0.150 0.000 1.915 18 A HA -0.323 4.227 4.320 0.383 0.000 0.220 18 A C 2.158 179.486 177.584 -0.426 0.000 1.198 18 A CA 2.414 54.354 52.037 -0.161 0.000 0.647 18 A CB -0.906 18.098 19.000 0.007 0.000 0.825 18 A HN 0.781 nan 8.150 nan 0.000 0.456 19 A N -0.408 122.260 122.820 -0.252 0.000 1.958 19 A HA -0.300 4.250 4.320 0.383 0.000 0.221 19 A C 1.777 179.125 177.584 -0.393 0.000 1.178 19 A CA 2.440 54.314 52.037 -0.271 0.000 0.642 19 A CB -0.993 17.926 19.000 -0.136 0.000 0.816 19 A HN 0.659 nan 8.150 nan 0.000 0.453 20 D N -0.233 119.972 120.400 -0.325 0.000 2.172 20 D HA -0.104 4.766 4.640 0.383 0.000 0.196 20 D C 1.712 177.777 176.300 -0.391 0.000 0.999 20 D CA 1.531 55.366 54.000 -0.274 0.000 0.856 20 D CB -0.170 40.519 40.800 -0.185 0.000 0.934 20 D HN 0.416 nan 8.370 nan 0.000 0.453 21 A N -0.530 121.878 122.820 -0.687 0.000 2.255 21 A HA 0.036 4.586 4.320 0.383 0.000 0.206 21 A C 2.079 179.057 177.584 -1.010 0.000 1.193 21 A CA 0.693 52.212 52.037 -0.862 0.000 0.794 21 A CB -0.373 17.885 19.000 -1.236 0.000 0.794 21 A HN 0.166 nan 8.150 nan 0.000 0.481 22 S N -0.124 115.111 115.700 -0.776 0.000 2.407 22 S HA -0.169 4.531 4.470 0.383 0.000 0.235 22 S C 1.981 176.497 174.600 -0.140 0.000 1.036 22 S CA 1.393 59.396 58.200 -0.327 0.000 1.013 22 S CB -0.331 62.759 63.200 -0.183 0.000 0.820 22 S HN 0.805 nan 8.310 nan 0.000 0.476 23 G N 0.388 109.102 108.800 -0.143 0.000 2.484 23 G HA2 -0.139 4.050 3.960 0.383 0.000 0.218 23 G HA3 -0.139 4.050 3.960 0.383 0.000 0.218 23 G C 0.465 175.361 174.900 -0.008 0.000 1.130 23 G CA 0.166 45.231 45.100 -0.057 0.000 0.784 23 G HN 0.500 nan 8.290 nan 0.000 0.543 24 H N 1.359 120.367 119.070 -0.103 0.000 2.819 24 H HA 0.175 4.978 4.556 0.411 0.000 0.303 24 H C -1.359 174.000 175.328 0.051 0.000 1.058 24 H CA -1.634 54.412 56.048 -0.003 0.000 1.471 24 H CB 1.898 31.654 29.762 -0.009 0.000 1.480 24 H HN -0.038 nan 8.280 nan 0.000 0.517 25 P HA -0.211 nan 4.420 nan 0.000 0.216 25 P C 1.647 179.088 177.300 0.235 0.000 1.157 25 P CA 1.181 64.323 63.100 0.070 0.000 0.880 25 P CB 0.173 31.868 31.700 -0.007 0.000 0.791 26 R N -1.213 119.577 120.500 0.484 0.000 2.241 26 R HA -0.106 4.464 4.340 0.383 0.000 0.224 26 R C 0.512 177.111 176.300 0.497 0.000 1.101 26 R CA 0.302 56.730 56.100 0.546 0.000 0.995 26 R CB -0.832 29.892 30.300 0.707 0.000 0.870 26 R HN 0.241 nan 8.270 nan 0.000 0.463 27 Y N 1.213 121.608 120.300 0.159 0.000 2.397 27 Y HA 0.060 4.825 4.550 0.358 0.000 0.335 27 Y C -0.445 175.339 175.900 -0.194 0.000 1.213 27 Y CA 0.122 58.016 58.100 -0.343 0.000 1.391 27 Y CB 0.667 38.636 38.460 -0.819 0.000 1.293 27 Y HN -0.004 nan 8.280 nan 0.000 0.557 28 Q N 3.112 122.390 119.800 -0.869 0.000 2.423 28 Q HA 0.317 4.887 4.340 0.383 0.000 0.278 28 Q C -0.927 174.259 176.000 -1.357 0.000 1.097 28 Q CA -0.970 54.376 55.803 -0.763 0.000 0.809 28 Q CB 1.624 30.133 28.738 -0.382 0.000 1.391 28 Q HN 0.590 nan 8.270 nan 0.000 0.428 29 E N 0.045 119.755 120.200 -0.817 0.000 2.410 29 E HA 0.272 4.852 4.350 0.383 0.000 0.255 29 E C 0.862 177.194 176.600 -0.447 0.000 1.194 29 E CA 1.290 57.332 56.400 -0.596 0.000 0.955 29 E CB 0.638 30.191 29.700 -0.244 0.000 0.988 29 E HN 0.758 nan 8.360 nan 0.000 0.461 30 G N 1.595 110.221 108.800 -0.289 0.000 2.347 30 G HA2 -0.348 3.842 3.960 0.383 0.000 0.247 30 G HA3 -0.348 3.842 3.960 0.383 0.000 0.247 30 G C 0.166 174.944 174.900 -0.203 0.000 1.037 30 G CA 0.560 45.542 45.100 -0.196 0.000 0.622 30 G HN 0.497 nan 8.290 nan 0.000 0.521 31 Q N 0.397 119.987 119.800 -0.350 0.000 2.263 31 Q HA 0.540 5.110 4.340 0.383 0.000 0.270 31 Q C -0.478 175.456 176.000 -0.110 0.000 1.104 31 Q CA 0.149 55.717 55.803 -0.392 0.000 0.909 31 Q CB 0.767 28.993 28.738 -0.854 0.000 1.214 31 Q HN 0.366 nan 8.270 nan 0.000 0.400 32 L N 1.134 122.371 121.223 0.025 0.000 2.354 32 L HA 0.253 4.823 4.340 0.383 0.000 0.269 32 L C 0.668 177.603 176.870 0.109 0.000 1.005 32 L CA -0.311 54.562 54.840 0.055 0.000 0.819 32 L CB 1.503 43.513 42.059 -0.082 0.000 1.311 32 L HN 0.766 nan 8.230 nan 0.000 0.423 33 C N 0.155 119.497 119.300 0.070 0.000 2.375 33 C HA -0.217 4.473 4.460 0.383 0.000 0.274 33 C C 2.420 177.158 174.990 -0.420 0.000 1.190 33 C CA 1.671 60.703 59.018 0.023 0.000 1.775 33 C CB -0.803 27.026 27.740 0.148 0.000 2.067 33 C HN 1.027 nan 8.230 nan 0.000 0.463 34 E N 1.991 121.651 120.200 -0.900 0.000 2.209 34 E HA -0.244 4.335 4.350 0.383 0.000 0.196 34 E C 0.959 177.056 176.600 -0.838 0.000 0.993 34 E CA 1.911 57.395 56.400 -1.526 0.000 0.819 34 E CB -0.569 28.529 29.700 -1.005 0.000 0.745 34 E HN 0.882 nan 8.360 nan 0.000 0.477 35 N N 0.208 118.701 118.700 -0.345 0.000 2.273 35 N HA 0.057 5.027 4.740 0.383 0.000 0.231 35 N C -0.802 174.691 175.510 -0.029 0.000 1.134 35 N CA -0.469 52.502 53.050 -0.133 0.000 0.856 35 N CB 0.286 38.741 38.487 -0.053 0.000 1.068 35 N HN 0.162 nan 8.380 nan 0.000 0.510 36 C N 0.136 119.377 119.300 -0.098 0.000 2.452 36 C HA 0.709 5.399 4.460 0.383 0.000 0.379 36 C C 1.951 176.742 174.990 -0.332 0.000 1.275 36 C CA -0.324 58.450 59.018 -0.407 0.000 2.056 36 C CB -0.343 27.258 27.740 -0.232 0.000 2.506 36 C HN 0.637 nan 8.230 nan 0.000 0.560 37 A N 3.782 126.250 122.820 -0.588 0.000 2.019 37 A HA -0.029 4.520 4.320 0.383 0.000 0.219 37 A C 1.201 178.503 177.584 -0.470 0.000 1.164 37 A CA 1.489 53.207 52.037 -0.532 0.000 0.644 37 A CB -0.450 18.119 19.000 -0.719 0.000 0.805 37 A HN 0.869 nan 8.150 nan 0.000 0.449 38 F N -1.685 118.207 119.950 -0.097 0.000 2.732 38 F HA 0.154 4.891 4.527 0.349 0.000 0.303 38 F C 0.904 176.740 175.800 0.060 0.000 1.110 38 F CA -1.340 56.649 58.000 -0.017 0.000 1.355 38 F CB -0.494 38.453 39.000 -0.089 0.000 1.081 38 F HN 0.409 nan 8.300 nan 0.000 0.565 39 W N 1.863 123.143 121.300 -0.033 0.000 2.257 39 W HA 0.170 4.999 4.660 0.283 0.000 0.337 39 W C 0.895 177.429 176.519 0.025 0.000 1.321 39 W CA 0.571 57.909 57.345 -0.012 0.000 1.267 39 W CB 0.827 30.266 29.460 -0.034 0.000 1.187 39 W HN 0.239 nan 8.180 nan 0.000 0.565 40 G N 2.836 111.300 108.800 -0.560 0.000 2.632 40 G HA2 0.011 4.201 3.960 0.383 0.000 0.220 40 G HA3 0.011 4.201 3.960 0.383 0.000 0.220 40 G C -0.444 174.060 174.900 -0.660 0.000 1.439 40 G CA 0.378 45.184 45.100 -0.489 0.000 0.934 40 G HN 0.580 nan 8.290 nan 0.000 0.536 41 E N -2.034 117.605 120.200 -0.936 0.000 2.401 41 E HA 0.515 5.095 4.350 0.383 0.000 0.280 41 E C -1.281 175.068 176.600 -0.418 0.000 1.039 41 E CA -0.821 55.298 56.400 -0.469 0.000 0.814 41 E CB 1.592 31.198 29.700 -0.157 0.000 1.275 41 E HN 0.456 nan 8.360 nan 0.000 0.448 42 A N 1.645 124.555 122.820 0.151 0.000 2.401 42 A HA 0.395 4.945 4.320 0.383 0.000 0.259 42 A C 0.387 178.038 177.584 0.110 0.000 1.103 42 A CA -0.205 51.997 52.037 0.275 0.000 0.789 42 A CB 0.779 20.014 19.000 0.391 0.000 1.035 42 A HN 0.365 nan 8.150 nan 0.000 0.491 43 V N 1.785 121.768 119.914 0.115 0.000 2.806 43 V HA 0.066 4.416 4.120 0.383 0.000 0.239 43 V C 1.122 177.285 176.094 0.115 0.000 1.113 43 V CA 1.864 64.211 62.300 0.079 0.000 1.137 43 V CB -0.599 31.258 31.823 0.056 0.000 0.865 43 V HN 1.084 nan 8.190 nan 0.000 0.482 44 Q N -0.051 119.859 119.800 0.184 0.000 2.634 44 Q HA 0.195 4.765 4.340 0.383 0.000 0.417 44 Q C -1.159 174.990 176.000 0.249 0.000 0.592 44 Q CA -0.323 55.592 55.803 0.185 0.000 0.952 44 Q CB -0.025 28.801 28.738 0.147 0.000 1.171 44 Q HN 0.299 nan 8.270 nan 0.000 0.369 45 D N 0.758 121.341 120.400 0.305 0.000 2.662 45 D HA 0.157 5.027 4.640 0.383 0.000 0.228 45 D C 0.537 176.992 176.300 0.258 0.000 1.090 45 D CA 0.815 54.982 54.000 0.278 0.000 1.118 45 D CB -0.543 40.417 40.800 0.267 0.000 1.129 45 D HN 0.922 nan 8.370 nan 0.000 0.472 46 G N 0.580 109.454 108.800 0.123 0.000 2.198 46 G HA2 -0.258 3.932 3.960 0.383 0.000 0.257 46 G HA3 -0.258 3.932 3.960 0.383 0.000 0.257 46 G C -0.681 174.055 174.900 -0.272 0.000 1.042 46 G CA -0.240 44.817 45.100 -0.071 0.000 0.791 46 G HN 0.464 nan 8.290 nan 0.000 0.502 47 W N -1.124 120.285 121.300 0.181 0.000 2.915 47 W HA 0.690 5.582 4.660 0.387 0.000 0.337 47 W C 0.436 177.084 176.519 0.216 0.000 1.102 47 W CA -0.048 57.421 57.345 0.206 0.000 1.224 47 W CB 2.214 31.748 29.460 0.122 0.000 1.416 47 W HN 0.645 nan 8.180 nan 0.000 0.503 48 G N 0.944 109.989 108.800 0.409 0.000 2.687 48 G HA2 0.688 4.877 3.960 0.383 0.000 0.291 48 G HA3 0.688 4.877 3.960 0.383 0.000 0.291 48 G C -1.379 173.351 174.900 -0.284 0.000 1.420 48 G CA -1.289 43.781 45.100 -0.050 0.000 0.796 48 G HN 0.333 nan 8.290 nan 0.000 0.485 49 R N -1.547 118.625 120.500 -0.547 0.000 2.528 49 R HA 0.579 5.148 4.340 0.383 0.000 0.271 49 R C -0.898 175.115 176.300 -0.478 0.000 1.056 49 R CA -0.374 55.498 56.100 -0.379 0.000 1.117 49 R CB 1.596 31.722 30.300 -0.290 0.000 1.085 49 R HN 0.466 nan 8.270 nan 0.000 0.530 50 C N 1.419 120.615 119.300 -0.173 0.000 2.397 50 C HA 0.269 4.959 4.460 0.383 0.000 0.325 50 C C 0.742 175.763 174.990 0.052 0.000 1.201 50 C CA -0.542 58.448 59.018 -0.046 0.000 1.377 50 C CB 0.613 28.325 27.740 -0.047 0.000 2.038 50 C HN 0.938 nan 8.230 nan 0.000 0.457 51 T N 2.119 116.736 114.554 0.105 0.000 4.578 51 T HA 0.304 4.883 4.350 0.383 0.000 0.236 51 T C -0.385 174.463 174.700 0.246 0.000 1.038 51 T CA 0.448 62.631 62.100 0.139 0.000 1.067 51 T CB -0.970 67.984 68.868 0.142 0.000 1.390 51 T HN 0.826 nan 8.240 nan 0.000 1.076 52 H N 1.605 120.677 119.070 0.004 0.000 2.947 52 H HA 0.337 5.141 4.556 0.414 0.000 0.354 52 H C -2.099 173.252 175.328 0.037 0.000 1.085 52 H CA -1.777 54.260 56.048 -0.019 0.000 1.253 52 H CB 2.350 32.123 29.762 0.018 0.000 1.757 52 H HN 0.003 nan 8.280 nan 0.000 0.523 53 P HA -0.141 nan 4.420 nan 0.000 0.215 53 P C 0.351 177.685 177.300 0.056 0.000 1.153 53 P CA 1.178 64.293 63.100 0.024 0.000 0.853 53 P CB 0.310 31.994 31.700 -0.026 0.000 0.788 54 D N -1.458 118.987 120.400 0.074 0.000 2.948 54 D HA -0.028 4.841 4.640 0.383 0.000 0.241 54 D C 0.314 176.571 176.300 -0.071 0.000 1.198 54 D CA -0.011 54.016 54.000 0.045 0.000 0.926 54 D CB -0.621 40.261 40.800 0.137 0.000 1.151 54 D HN 0.152 nan 8.370 nan 0.000 0.441 55 F N -0.639 119.396 119.950 0.142 0.000 1.705 55 F HA -0.006 4.914 4.527 0.656 0.000 0.276 55 F C 1.498 177.269 175.800 -0.048 0.000 1.197 55 F CA -0.210 57.823 58.000 0.055 0.000 1.299 55 F CB -0.277 38.740 39.000 0.028 0.000 1.873 55 F HN -0.002 nan 8.300 nan 0.000 0.260 56 D N 1.121 121.622 120.400 0.169 0.000 2.221 56 D HA -0.178 4.691 4.640 0.383 0.000 0.204 56 D C 1.727 178.026 176.300 -0.002 0.000 0.982 56 D CA 1.911 55.947 54.000 0.059 0.000 0.857 56 D CB 0.092 40.914 40.800 0.036 0.000 0.934 56 D HN 0.557 nan 8.370 nan 0.000 0.475 57 E N -0.254 119.939 120.200 -0.011 0.000 2.136 57 E HA -0.246 4.333 4.350 0.383 0.000 0.208 57 E C 0.961 177.500 176.600 -0.102 0.000 1.035 57 E CA 1.398 57.771 56.400 -0.045 0.000 0.838 57 E CB -0.696 28.991 29.700 -0.020 0.000 0.748 57 E HN 0.333 nan 8.360 nan 0.000 0.459 58 V N -1.142 118.665 119.914 -0.180 0.000 2.815 58 V HA 0.465 4.815 4.120 0.383 0.000 0.314 58 V C -0.411 175.625 176.094 -0.097 0.000 1.064 58 V CA -1.471 60.703 62.300 -0.210 0.000 0.952 58 V CB 1.835 33.389 31.823 -0.447 0.000 1.020 58 V HN 0.083 nan 8.190 nan 0.000 0.439 59 L N 4.726 125.921 121.223 -0.047 0.000 2.313 59 L HA 0.530 5.099 4.340 0.383 0.000 0.282 59 L C 0.194 177.233 176.870 0.282 0.000 1.092 59 L CA 0.267 55.152 54.840 0.076 0.000 0.831 59 L CB 1.153 43.233 42.059 0.036 0.000 1.159 59 L HN 0.836 nan 8.230 nan 0.000 0.442 60 V N 2.347 122.433 119.914 0.286 0.000 2.607 60 V HA 0.434 4.784 4.120 0.383 0.000 0.289 60 V C 0.300 176.716 176.094 0.537 0.000 1.053 60 V CA -1.092 61.435 62.300 0.378 0.000 0.996 60 V CB 0.885 32.825 31.823 0.195 0.000 0.995 60 V HN 0.780 nan 8.190 nan 0.000 0.476 61 K N 2.971 123.547 120.400 0.294 0.000 2.401 61 K HA 0.445 4.994 4.320 0.383 0.000 0.278 61 K C 1.354 177.921 176.600 -0.054 0.000 1.018 61 K CA 0.476 56.473 56.287 -0.484 0.000 0.981 61 K CB 1.136 33.116 32.500 -0.867 0.000 0.933 61 K HN 0.961 nan 8.250 nan 0.000 0.477 62 A N 4.238 127.006 122.820 -0.087 0.000 1.917 62 A HA -0.193 4.357 4.320 0.383 0.000 0.219 62 A C 1.225 178.665 177.584 -0.241 0.000 1.182 62 A CA 1.807 53.748 52.037 -0.161 0.000 0.633 62 A CB -0.436 18.479 19.000 -0.141 0.000 0.819 62 A HN 0.902 nan 8.150 nan 0.000 0.448 63 E N 0.229 120.297 120.200 -0.220 0.000 2.476 63 E HA 0.291 4.870 4.350 0.383 0.000 0.191 63 E C 1.108 177.636 176.600 -0.120 0.000 1.064 63 E CA 0.230 56.529 56.400 -0.167 0.000 0.866 63 E CB -0.198 29.403 29.700 -0.166 0.000 0.952 63 E HN 0.550 nan 8.360 nan 0.000 0.492 64 G N 0.493 109.242 108.800 -0.085 0.000 2.611 64 G HA2 0.229 4.418 3.960 0.383 0.000 0.273 64 G HA3 0.229 4.418 3.960 0.383 0.000 0.273 64 G C -1.043 173.894 174.900 0.062 0.000 1.305 64 G CA -0.401 44.643 45.100 -0.094 0.000 1.010 64 G HN 0.269 nan 8.290 nan 0.000 0.509 65 W N -1.194 119.943 121.300 -0.271 0.000 3.153 65 W HA 0.461 5.353 4.660 0.387 0.000 0.316 65 W C -0.628 175.857 176.519 -0.057 0.000 1.255 65 W CA -0.957 56.334 57.345 -0.091 0.000 1.192 65 W CB 0.943 30.351 29.460 -0.086 0.000 1.400 65 W HN 0.873 nan 8.180 nan 0.000 0.568 66 C N 1.730 120.657 119.300 -0.622 0.000 3.236 66 C HA 0.698 5.388 4.460 0.383 0.000 0.312 66 C C 1.303 175.423 174.990 -1.451 0.000 1.374 66 C CA 0.033 58.705 59.018 -0.577 0.000 1.455 66 C CB 1.390 29.051 27.740 -0.132 0.000 1.834 66 C HN 0.993 nan 8.230 nan 0.000 0.460 67 S N 0.698 115.967 115.700 -0.719 0.000 2.453 67 S HA -0.143 4.557 4.470 0.383 0.000 0.231 67 S C 1.433 175.891 174.600 -0.237 0.000 1.005 67 S CA 1.317 59.220 58.200 -0.494 0.000 0.949 67 S CB -0.829 62.392 63.200 0.035 0.000 0.774 67 S HN 2.035 nan 8.310 nan 0.000 0.510 68 V N -1.310 118.461 119.914 -0.239 0.000 3.305 68 V HA 0.167 4.517 4.120 0.383 0.000 0.269 68 V C 0.839 176.864 176.094 -0.114 0.000 1.157 68 V CA -0.187 61.989 62.300 -0.205 0.000 1.157 68 V CB -1.891 29.668 31.823 -0.440 0.000 0.772 68 V HN 0.479 nan 8.190 nan 0.000 0.498 69 Y N 2.101 122.170 120.300 -0.385 0.000 2.895 69 Y HA 0.312 5.049 4.550 0.312 0.000 0.334 69 Y C 0.462 176.307 175.900 -0.091 0.000 1.261 69 Y CA 0.273 58.193 58.100 -0.301 0.000 1.560 69 Y CB -0.103 38.009 38.460 -0.580 0.000 1.253 69 Y HN 0.492 nan 8.280 nan 0.000 0.582 70 A N 8.859 131.272 122.820 -0.679 0.000 2.393 70 A HA 0.648 5.198 4.320 0.383 0.000 0.306 70 A C -2.840 174.253 177.584 -0.819 0.000 1.050 70 A CA -1.953 49.786 52.037 -0.496 0.000 0.724 70 A CB 1.302 20.044 19.000 -0.429 0.000 1.248 70 A HN 0.574 nan 8.150 nan 0.000 0.424 71 P HA 0.298 nan 4.420 nan 0.000 0.274 71 P C 0.087 177.256 177.300 -0.218 0.000 1.231 71 P CA -0.005 63.016 63.100 -0.132 0.000 0.790 71 P CB 1.361 33.127 31.700 0.110 0.000 0.951 72 A N 1.438 124.160 122.820 -0.163 0.000 2.640 72 A HA 0.473 5.023 4.320 0.383 0.000 0.282 72 A C 0.299 177.838 177.584 -0.075 0.000 1.357 72 A CA 0.126 52.078 52.037 -0.142 0.000 0.946 72 A CB -0.599 18.325 19.000 -0.126 0.000 1.065 72 A HN 0.492 nan 8.150 nan 0.000 0.541 73 S N 0.000 115.666 115.700 -0.056 0.000 2.498 73 S HA 0.000 4.700 4.470 0.383 0.000 0.327 73 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 73 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517