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 1yjw_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.178 176.300 -0.203 0.000 0.000 10 R CA 0.000 56.035 56.100 -0.108 0.000 0.000 10 R CB 0.000 30.262 30.300 -0.064 0.000 0.000 11 S N 0.811 116.404 115.700 -0.179 0.000 2.710 11 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 11 S C 1.207 175.703 174.600 -0.173 0.000 0.948 11 S CA 0.267 58.300 58.200 -0.278 0.000 0.949 11 S CB 0.567 63.755 63.200 -0.021 0.000 0.778 11 S HN 0.583 nan 8.310 nan 0.000 0.498 12 G N 2.751 111.471 108.800 -0.133 0.000 2.484 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 12 G C 1.489 176.358 174.900 -0.051 0.000 1.130 12 G CA 0.154 45.221 45.100 -0.054 0.000 0.784 12 G HN 0.638 nan 8.290 nan 0.000 0.543 13 R N -0.495 119.909 120.500 -0.159 0.000 2.189 13 R HA 0.112 4.452 4.340 -0.000 0.000 0.223 13 R C 1.651 178.010 176.300 0.100 0.000 1.092 13 R CA 0.794 56.836 56.100 -0.096 0.000 0.989 13 R CB -0.683 29.497 30.300 -0.200 0.000 0.876 13 R HN 0.390 nan 8.270 nan 0.000 0.457 14 F N 2.125 122.136 119.950 0.101 0.000 2.816 14 F HA 0.151 4.678 4.527 0.000 0.000 0.302 14 F C 1.830 177.701 175.800 0.118 0.000 1.178 14 F CA -0.178 57.942 58.000 0.200 0.000 1.421 14 F CB -0.066 39.108 39.000 0.289 0.000 1.114 14 F HN 0.354 nan 8.300 nan 0.000 0.573 15 G N 1.547 110.478 108.800 0.219 0.000 2.632 15 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.322 15 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.322 15 G C 0.792 175.746 174.900 0.090 0.000 1.326 15 G CA 0.217 45.385 45.100 0.112 0.000 0.986 15 G HN 0.480 nan 8.290 nan 0.000 0.541 16 A N 0.186 123.021 122.820 0.024 0.000 2.532 16 A HA 0.563 4.883 4.320 -0.000 0.000 0.273 16 A C 1.207 178.745 177.584 -0.077 0.000 1.342 16 A CA 0.560 52.593 52.037 -0.006 0.000 0.929 16 A CB -0.114 18.876 19.000 -0.017 0.000 1.051 16 A HN 0.544 nan 8.150 nan 0.000 0.521 17 R N -2.183 118.233 120.500 -0.140 0.000 2.691 17 R HA 0.531 4.871 4.340 -0.000 0.000 0.259 17 R C -0.146 175.913 176.300 -0.401 0.000 1.048 17 R CA -0.704 55.112 56.100 -0.473 0.000 1.086 17 R CB 0.298 30.003 30.300 -0.992 0.000 1.166 17 R HN 0.392 nan 8.270 nan 0.000 0.526 18 Y N -1.131 119.113 120.300 -0.093 0.000 4.893 18 Y HA -0.317 4.233 4.550 -0.000 0.000 0.257 18 Y C 0.867 176.728 175.900 -0.065 0.000 0.958 18 Y CA 0.927 58.952 58.100 -0.125 0.000 1.897 18 Y CB -1.969 36.328 38.460 -0.271 0.000 1.352 18 Y HN 1.081 nan 8.280 nan 0.000 0.499 19 G N -0.088 108.737 108.800 0.042 0.000 2.785 19 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.685 19 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.685 19 G C 0.339 175.280 174.900 0.068 0.000 1.480 19 G CA 0.016 45.141 45.100 0.042 0.000 0.915 19 G HN 0.430 nan 8.290 nan 0.000 0.576 20 R N 0.152 120.682 120.500 0.050 0.000 2.326 20 R HA -0.207 4.133 4.340 -0.000 0.000 0.216 20 R C 2.770 179.104 176.300 0.056 0.000 1.064 20 R CA 2.653 58.785 56.100 0.052 0.000 0.827 20 R CB -1.108 29.213 30.300 0.035 0.000 0.809 20 R HN 0.608 nan 8.270 nan 0.000 0.430 21 V N 0.741 120.679 119.914 0.040 0.000 2.243 21 V HA -0.392 3.728 4.120 -0.000 0.000 0.258 21 V C 2.459 178.577 176.094 0.039 0.000 1.073 21 V CA 2.424 64.744 62.300 0.033 0.000 1.069 21 V CB -0.777 31.059 31.823 0.023 0.000 0.681 21 V HN 0.472 nan 8.190 nan 0.000 0.457 22 S N -0.206 115.518 115.700 0.040 0.000 2.377 22 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 22 S C 1.953 176.600 174.600 0.078 0.000 1.042 22 S CA 2.403 60.621 58.200 0.029 0.000 1.086 22 S CB -0.453 62.752 63.200 0.008 0.000 0.995 22 S HN 0.768 nan 8.310 nan 0.000 0.428 23 R N 1.300 121.891 120.500 0.151 0.000 2.148 23 R HA 0.069 4.409 4.340 -0.000 0.000 0.223 23 R C 2.355 178.740 176.300 0.142 0.000 1.088 23 R CA 1.122 57.377 56.100 0.258 0.000 0.985 23 R CB -0.427 30.111 30.300 0.398 0.000 0.880 23 R HN 0.311 nan 8.270 nan 0.000 0.451 24 R N 1.631 122.186 120.500 0.092 0.000 2.091 24 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 24 R C 2.100 178.423 176.300 0.039 0.000 1.136 24 R CA 1.555 57.688 56.100 0.056 0.000 0.959 24 R CB -0.086 30.240 30.300 0.042 0.000 0.856 24 R HN 0.243 nan 8.270 nan 0.000 0.437 25 R N -0.147 120.374 120.500 0.035 0.000 2.090 25 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 25 R C 2.295 178.592 176.300 -0.004 0.000 1.110 25 R CA 1.259 57.366 56.100 0.011 0.000 0.973 25 R CB -0.093 30.207 30.300 0.000 0.000 0.869 25 R HN 0.116 nan 8.270 nan 0.000 0.440 26 V N 1.028 120.959 119.914 0.028 0.000 2.295 26 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 26 V C 2.469 178.551 176.094 -0.019 0.000 1.049 26 V CA 1.990 64.299 62.300 0.015 0.000 1.024 26 V CB -0.770 31.147 31.823 0.156 0.000 0.648 26 V HN 0.379 nan 8.190 nan 0.000 0.447 27 A N -0.276 122.543 122.820 -0.003 0.000 1.865 27 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 27 A C 2.168 179.746 177.584 -0.009 0.000 1.191 27 A CA 2.159 54.184 52.037 -0.020 0.000 0.623 27 A CB -0.600 18.396 19.000 -0.005 0.000 0.826 27 A HN 0.615 nan 8.150 nan 0.000 0.444 28 E N -0.374 119.826 120.200 0.001 0.000 2.013 28 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 28 E C 1.968 178.574 176.600 0.011 0.000 1.018 28 E CA 1.559 57.964 56.400 0.009 0.000 0.834 28 E CB -0.411 29.296 29.700 0.012 0.000 0.770 28 E HN 0.662 nan 8.360 nan 0.000 0.459 29 I N 1.343 121.907 120.570 -0.010 0.000 2.113 29 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 29 I C 2.357 178.484 176.117 0.018 0.000 1.064 29 I CA 1.528 62.817 61.300 -0.018 0.000 1.320 29 I CB -0.460 37.452 38.000 -0.146 0.000 1.028 29 I HN 0.176 nan 8.210 nan 0.000 0.406 30 E N 0.020 120.213 120.200 -0.012 0.000 2.150 30 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 30 E C 2.249 178.880 176.600 0.052 0.000 0.985 30 E CA 1.346 57.757 56.400 0.018 0.000 0.814 30 E CB -0.138 29.547 29.700 -0.026 0.000 0.752 30 E HN 0.402 nan 8.360 nan 0.000 0.466 31 S N 1.132 116.853 115.700 0.035 0.000 2.343 31 S HA -0.253 4.217 4.470 -0.000 0.000 0.219 31 S C 2.063 176.707 174.600 0.073 0.000 1.033 31 S CA 1.652 59.875 58.200 0.038 0.000 1.014 31 S CB -0.130 63.083 63.200 0.022 0.000 0.915 31 S HN 0.304 nan 8.310 nan 0.000 0.435 32 E N 0.038 120.292 120.200 0.090 0.000 2.110 32 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 32 E C 2.157 178.908 176.600 0.252 0.000 0.988 32 E CA 1.328 57.808 56.400 0.134 0.000 0.804 32 E CB -0.274 29.500 29.700 0.123 0.000 0.745 32 E HN 0.689 nan 8.360 nan 0.000 0.458 33 M N 0.644 120.400 119.600 0.260 0.000 2.159 33 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 33 M C 0.985 177.568 176.300 0.472 0.000 1.063 33 M CA 1.545 57.085 55.300 0.399 0.000 1.110 33 M CB 0.064 32.858 32.600 0.323 0.000 1.374 33 M HN 0.005 nan 8.290 nan 0.000 0.411 34 N N 0.995 119.855 118.700 0.266 0.000 2.467 34 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 34 N C -0.190 175.379 175.510 0.099 0.000 1.106 34 N CA 0.322 53.488 53.050 0.194 0.000 0.892 34 N CB -0.189 38.356 38.487 0.095 0.000 0.969 34 N HN 0.575 nan 8.380 nan 0.000 0.454 35 E N 0.885 121.089 120.200 0.006 0.000 2.455 35 E HA -0.006 4.344 4.350 -0.000 0.000 0.259 35 E C -0.437 175.856 176.600 -0.512 0.000 1.245 35 E CA 0.123 56.381 56.400 -0.236 0.000 1.013 35 E CB 0.510 30.053 29.700 -0.262 0.000 0.978 35 E HN 0.084 nan 8.360 nan 0.000 0.479 36 D N 1.167 121.346 120.400 -0.369 0.000 2.312 36 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 36 D C -0.462 175.605 176.300 -0.388 0.000 1.150 36 D CA 0.306 54.150 54.000 -0.260 0.000 0.870 36 D CB 0.492 41.224 40.800 -0.112 0.000 1.153 36 D HN 0.271 nan 8.370 nan 0.000 0.457 37 H N 0.326 119.433 119.070 0.063 0.000 2.489 37 H HA 0.423 4.979 4.556 0.000 0.000 0.343 37 H C -0.205 175.156 175.328 0.055 0.000 1.086 37 H CA -0.815 55.256 56.048 0.039 0.000 1.198 37 H CB 1.690 31.463 29.762 0.018 0.000 1.490 37 H HN 0.349 nan 8.280 nan 0.000 0.504 38 A N 2.464 125.362 122.820 0.131 0.000 2.444 38 A HA 0.110 4.430 4.320 -0.000 0.000 0.273 38 A C 0.847 178.482 177.584 0.086 0.000 1.136 38 A CA -0.339 51.744 52.037 0.076 0.000 0.799 38 A CB -0.551 18.468 19.000 0.031 0.000 1.081 38 A HN 0.854 nan 8.150 nan 0.000 0.509 39 C N 5.530 124.888 119.300 0.097 0.000 2.596 39 C HA 0.242 4.702 4.460 -0.000 0.000 0.414 39 C C -0.697 174.262 174.990 -0.051 0.000 1.396 39 C CA -0.989 58.080 59.018 0.084 0.000 1.698 39 C CB -0.179 27.643 27.740 0.138 0.000 2.572 39 C HN 0.781 nan 8.230 nan 0.000 0.604 40 P HA -0.046 nan 4.420 nan 0.000 0.219 40 P C 1.006 178.123 177.300 -0.305 0.000 1.150 40 P CA 1.264 64.207 63.100 -0.261 0.000 0.814 40 P CB 0.099 31.564 31.700 -0.392 0.000 0.787 41 N N -0.560 117.889 118.700 -0.419 0.000 2.105 41 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 41 N C 1.136 176.540 175.510 -0.177 0.000 1.066 41 N CA 1.033 53.828 53.050 -0.425 0.000 0.861 41 N CB -1.157 37.006 38.487 -0.540 0.000 1.048 41 N HN 0.194 nan 8.380 nan 0.000 0.442 42 C N -1.736 117.526 119.300 -0.063 0.000 2.614 42 C HA 0.679 5.139 4.460 -0.000 0.000 0.288 42 C C 1.800 176.793 174.990 0.005 0.000 2.416 42 C CA 0.103 59.140 59.018 0.031 0.000 1.848 42 C CB -0.182 27.681 27.740 0.204 0.000 1.922 42 C HN 0.465 nan 8.230 nan 0.000 0.512 43 G N -0.928 107.882 108.800 0.017 0.000 3.342 43 G HA2 0.302 4.262 3.960 -0.000 0.000 0.252 43 G HA3 0.302 4.262 3.960 -0.000 0.000 0.252 43 G C -0.037 174.855 174.900 -0.014 0.000 1.011 43 G CA 0.048 45.143 45.100 -0.009 0.000 0.869 43 G HN 0.699 nan 8.290 nan 0.000 0.514 44 E N 1.908 122.094 120.200 -0.024 0.000 2.415 44 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 44 E C -0.376 176.221 176.600 -0.006 0.000 0.995 44 E CA -0.066 56.287 56.400 -0.079 0.000 0.915 44 E CB 0.582 30.130 29.700 -0.253 0.000 0.951 44 E HN 0.057 nan 8.360 nan 0.000 0.449 45 D N 4.456 124.845 120.400 -0.019 0.000 2.489 45 D HA 0.028 4.668 4.640 -0.000 0.000 0.237 45 D C 0.188 176.513 176.300 0.042 0.000 1.212 45 D CA 0.368 54.378 54.000 0.016 0.000 1.058 45 D CB 0.146 40.937 40.800 -0.016 0.000 1.098 45 D HN 0.260 nan 8.370 nan 0.000 0.509 46 R N 0.600 121.165 120.500 0.108 0.000 2.582 46 R HA 0.159 4.499 4.340 -0.000 0.000 0.453 46 R C -0.514 175.927 176.300 0.236 0.000 0.969 46 R CA -0.261 55.928 56.100 0.148 0.000 1.113 46 R CB 1.183 31.571 30.300 0.147 0.000 1.507 46 R HN 0.033 nan 8.270 nan 0.000 0.587 47 V N 1.921 122.017 119.914 0.303 0.000 2.465 47 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 47 V C -0.046 176.334 176.094 0.476 0.000 1.045 47 V CA -0.143 62.407 62.300 0.415 0.000 0.938 47 V CB 1.639 33.756 31.823 0.490 0.000 0.986 47 V HN 0.129 nan 8.190 nan 0.000 0.467 48 D N 3.122 123.769 120.400 0.411 0.000 2.671 48 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 48 D C -0.357 176.030 176.300 0.145 0.000 1.114 48 D CA -0.757 53.446 54.000 0.337 0.000 0.858 48 D CB 2.291 43.195 40.800 0.173 0.000 1.544 48 D HN 0.381 nan 8.370 nan 0.000 0.471 49 R N 1.134 121.527 120.500 -0.179 0.000 2.401 49 R HA 0.018 4.358 4.340 -0.000 0.000 0.299 49 R C 0.560 176.564 176.300 -0.493 0.000 1.064 49 R CA 0.075 55.631 56.100 -0.906 0.000 1.000 49 R CB 0.532 30.219 30.300 -1.021 0.000 0.973 49 R HN 0.286 nan 8.270 nan 0.000 0.438 50 Q N 2.058 121.544 119.800 -0.522 0.000 2.384 50 Q HA 0.239 4.579 4.340 -0.000 0.000 0.207 50 Q C 0.434 176.263 176.000 -0.286 0.000 0.904 50 Q CA 0.678 56.300 55.803 -0.302 0.000 0.933 50 Q CB 1.629 30.227 28.738 -0.233 0.000 1.077 50 Q HN 0.916 nan 8.270 nan 0.000 0.522 51 G N -0.656 107.911 108.800 -0.389 0.000 2.323 51 G HA2 0.039 3.999 3.960 -0.000 0.000 0.291 51 G HA3 0.039 3.999 3.960 -0.000 0.000 0.291 51 G C -1.234 173.461 174.900 -0.342 0.000 1.278 51 G CA -0.821 44.108 45.100 -0.284 0.000 0.860 51 G HN -0.160 nan 8.290 nan 0.000 0.504 52 T N 1.439 115.854 114.554 -0.233 0.000 2.759 52 T HA 0.408 4.758 4.350 -0.000 0.000 0.273 52 T C 1.561 176.109 174.700 -0.252 0.000 0.938 52 T CA 2.043 64.005 62.100 -0.231 0.000 1.197 52 T CB -0.043 68.735 68.868 -0.150 0.000 0.887 52 T HN 2.323 nan 8.240 nan 0.000 0.540 53 G N 3.692 112.311 108.800 -0.302 0.000 2.176 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 53 G C 0.141 174.894 174.900 -0.245 0.000 0.979 53 G CA -0.353 44.641 45.100 -0.176 0.000 0.641 53 G HN 0.696 nan 8.290 nan 0.000 0.530 54 I N -0.059 120.211 120.570 -0.500 0.000 2.354 54 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 54 I C -0.025 175.574 176.117 -0.864 0.000 0.989 54 I CA -0.970 60.036 61.300 -0.490 0.000 1.188 54 I CB 0.853 38.657 38.000 -0.327 0.000 1.342 54 I HN 0.100 nan 8.210 nan 0.000 0.457 55 W N 4.520 125.488 121.300 -0.553 0.000 2.799 55 W HA 0.700 5.360 4.660 -0.000 0.000 0.349 55 W C -0.434 175.827 176.519 -0.429 0.000 1.100 55 W CA -0.532 56.456 57.345 -0.595 0.000 1.174 55 W CB 1.335 30.192 29.460 -1.004 0.000 1.427 55 W HN 0.316 nan 8.180 nan 0.000 0.547 56 Q N 1.119 120.992 119.800 0.122 0.000 2.320 56 Q HA 0.394 4.734 4.340 -0.000 0.000 0.272 56 Q C -1.526 174.664 176.000 0.316 0.000 1.023 56 Q CA -0.708 55.226 55.803 0.218 0.000 0.855 56 Q CB 2.166 30.955 28.738 0.084 0.000 1.367 56 Q HN 0.703 nan 8.270 nan 0.000 0.406 57 C N 3.255 122.775 119.300 0.367 0.000 2.442 57 C HA 0.297 4.757 4.460 -0.000 0.000 0.362 57 C C 1.710 176.847 174.990 0.245 0.000 1.242 57 C CA 0.378 59.593 59.018 0.329 0.000 1.741 57 C CB -0.839 27.110 27.740 0.349 0.000 2.378 57 C HN 0.881 nan 8.230 nan 0.000 0.549 58 S N 4.223 120.056 115.700 0.222 0.000 2.595 58 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 58 S C 1.145 175.874 174.600 0.215 0.000 0.974 58 S CA 0.820 59.126 58.200 0.177 0.000 0.942 58 S CB -0.388 62.901 63.200 0.148 0.000 0.766 58 S HN 0.958 nan 8.310 nan 0.000 0.536 59 Y N 1.978 122.334 120.300 0.093 0.000 2.269 59 Y HA 0.136 4.686 4.550 -0.000 0.000 0.279 59 Y C 2.565 178.507 175.900 0.070 0.000 1.118 59 Y CA 0.580 58.723 58.100 0.070 0.000 1.145 59 Y CB -0.687 37.811 38.460 0.063 0.000 1.081 59 Y HN 0.460 nan 8.280 nan 0.000 0.501 60 C N -0.139 119.131 119.300 -0.051 0.000 2.697 60 C HA 0.291 4.751 4.460 -0.000 0.000 0.267 60 C C 0.535 175.538 174.990 0.022 0.000 1.278 60 C CA 0.247 59.180 59.018 -0.142 0.000 1.708 60 C CB -0.701 26.987 27.740 -0.088 0.000 1.860 60 C HN 0.678 nan 8.230 nan 0.000 0.589 61 D N -2.228 118.237 120.400 0.107 0.000 3.006 61 D HA -0.208 4.432 4.640 -0.000 0.000 0.205 61 D C -0.101 176.325 176.300 0.209 0.000 1.075 61 D CA 1.345 55.424 54.000 0.131 0.000 1.000 61 D CB -1.985 38.858 40.800 0.071 0.000 1.097 61 D HN 0.723 nan 8.370 nan 0.000 0.426 62 Y N 1.973 122.340 120.300 0.112 0.000 2.805 62 Y HA 0.111 4.661 4.550 0.000 0.000 0.331 62 Y C 0.654 176.728 175.900 0.290 0.000 1.241 62 Y CA 0.492 58.684 58.100 0.152 0.000 1.546 62 Y CB 0.367 38.886 38.460 0.099 0.000 1.248 62 Y HN -0.125 nan 8.280 nan 0.000 0.559 63 K N 7.880 128.233 120.400 -0.079 0.000 2.358 63 K HA 0.490 4.810 4.320 -0.000 0.000 0.260 63 K C -1.618 174.870 176.600 -0.185 0.000 0.956 63 K CA -0.581 55.670 56.287 -0.060 0.000 0.834 63 K CB 0.655 33.128 32.500 -0.045 0.000 1.102 63 K HN 0.598 nan 8.250 nan 0.000 0.431 64 F N -0.645 119.108 119.950 -0.328 0.000 2.662 64 F HA 0.465 4.992 4.527 -0.000 0.000 0.312 64 F C -0.277 175.511 175.800 -0.019 0.000 1.113 64 F CA -1.204 56.630 58.000 -0.276 0.000 0.951 64 F CB 1.015 39.757 39.000 -0.430 0.000 1.344 64 F HN 0.357 nan 8.300 nan 0.000 0.462 65 T N -0.597 113.983 114.554 0.043 0.000 2.910 65 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 65 T C -0.054 174.700 174.700 0.091 0.000 1.015 65 T CA 0.265 62.380 62.100 0.026 0.000 1.094 65 T CB 1.083 69.977 68.868 0.043 0.000 0.968 65 T HN 1.435 nan 8.240 nan 0.000 0.521 66 G N 0.599 109.464 108.800 0.108 0.000 2.650 66 G HA2 0.664 4.624 3.960 -0.000 0.000 0.310 66 G HA3 0.664 4.624 3.960 -0.000 0.000 0.310 66 G C 0.115 175.071 174.900 0.094 0.000 1.270 66 G CA -0.476 44.645 45.100 0.035 0.000 0.810 66 G HN 0.968 nan 8.290 nan 0.000 0.493 67 G N -0.836 107.972 108.800 0.013 0.000 2.680 67 G HA2 0.339 4.299 3.960 -0.000 0.000 0.274 67 G HA3 0.339 4.299 3.960 -0.000 0.000 0.274 67 G C 1.183 176.144 174.900 0.102 0.000 1.292 67 G CA 0.911 46.033 45.100 0.037 0.000 1.007 67 G HN 0.967 nan 8.290 nan 0.000 0.578 68 S N -1.821 113.808 115.700 -0.119 0.000 2.439 68 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 68 S C 1.430 175.716 174.600 -0.522 0.000 1.029 68 S CA 0.658 58.594 58.200 -0.441 0.000 0.946 68 S CB -0.100 62.622 63.200 -0.798 0.000 0.797 68 S HN 0.558 nan 8.310 nan 0.000 0.504 69 Y N 0.376 120.809 120.300 0.222 0.000 2.471 69 Y HA 0.459 5.009 4.550 -0.000 0.000 0.249 69 Y C 0.421 176.529 175.900 0.348 0.000 1.116 69 Y CA -0.632 57.621 58.100 0.255 0.000 1.240 69 Y CB 0.651 39.191 38.460 0.133 0.000 1.251 69 Y HN -0.081 nan 8.280 nan 0.000 0.527 70 K N 0.989 121.555 120.400 0.277 0.000 2.350 70 K HA 0.308 4.628 4.320 -0.000 0.000 0.241 70 K C -2.263 173.968 176.600 -0.615 0.000 0.994 70 K CA -2.007 54.198 56.287 -0.137 0.000 0.839 70 K CB 2.012 34.460 32.500 -0.086 0.000 1.244 70 K HN -0.326 nan 8.250 nan 0.000 0.443 71 P HA 0.009 nan 4.420 nan 0.000 0.228 71 P C -0.648 176.339 177.300 -0.523 0.000 1.166 71 P CA 0.831 63.015 63.100 -1.526 0.000 0.812 71 P CB 0.723 31.540 31.700 -1.471 0.000 0.857 72 E N 0.224 120.229 120.200 -0.326 0.000 2.199 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.265 72 E C -0.343 176.208 176.600 -0.082 0.000 0.882 72 E CA -0.479 55.843 56.400 -0.130 0.000 0.759 72 E CB 1.944 31.596 29.700 -0.081 0.000 1.148 72 E HN -0.016 nan 8.360 nan 0.000 0.412 73 T N -0.110 114.420 114.554 -0.040 0.000 2.859 73 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 73 T C -2.109 172.589 174.700 -0.004 0.000 1.005 73 T CA -2.303 59.788 62.100 -0.014 0.000 1.025 73 T CB 1.767 70.633 68.868 -0.004 0.000 0.977 73 T HN 0.019 nan 8.240 nan 0.000 0.458 74 P HA -0.114 nan 4.420 nan 0.000 0.218 74 P C 1.764 179.067 177.300 0.006 0.000 1.152 74 P CA 1.584 64.687 63.100 0.006 0.000 0.857 74 P CB -0.270 31.437 31.700 0.011 0.000 0.787 75 G N -0.639 108.166 108.800 0.007 0.000 2.421 75 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 75 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 75 G C 1.823 176.727 174.900 0.007 0.000 1.171 75 G CA 0.906 46.011 45.100 0.008 0.000 0.775 75 G HN 0.368 nan 8.290 nan 0.000 0.543 76 G N 0.899 109.702 108.800 0.006 0.000 2.440 76 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 76 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 76 G C 1.779 176.683 174.900 0.007 0.000 1.154 76 G CA 1.113 46.218 45.100 0.009 0.000 0.767 76 G HN 0.495 nan 8.290 nan 0.000 0.552 77 K N 0.002 120.403 120.400 0.002 0.000 2.281 77 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 77 K C 2.579 179.180 176.600 0.002 0.000 1.046 77 K CA 1.341 57.628 56.287 0.000 0.000 0.938 77 K CB -0.175 32.323 32.500 -0.002 0.000 0.737 77 K HN 0.237 nan 8.250 nan 0.000 0.458 78 T N 0.929 115.485 114.554 0.004 0.000 2.770 78 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 78 T C 2.056 176.759 174.700 0.004 0.000 1.039 78 T CA 0.987 63.089 62.100 0.004 0.000 1.142 78 T CB -0.177 68.694 68.868 0.005 0.000 0.868 78 T HN -0.071 nan 8.240 nan 0.000 0.435 79 V N 2.006 121.924 119.914 0.006 0.000 2.233 79 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 79 V C 2.536 178.634 176.094 0.006 0.000 1.063 79 V CA 2.066 64.371 62.300 0.007 0.000 1.032 79 V CB -0.743 31.087 31.823 0.011 0.000 0.645 79 V HN 0.424 nan 8.190 nan 0.000 0.446 80 R N -0.513 119.990 120.500 0.005 0.000 2.206 80 R HA -0.287 4.053 4.340 -0.000 0.000 0.240 80 R C 2.309 178.610 176.300 0.000 0.000 1.117 80 R CA 2.477 58.578 56.100 0.002 0.000 0.915 80 R CB -0.631 29.668 30.300 -0.001 0.000 0.888 80 R HN 0.529 nan 8.270 nan 0.000 0.432 81 R N 0.863 121.364 120.500 0.000 0.000 2.581 81 R HA -0.155 4.185 4.340 -0.000 0.000 0.185 81 R C 1.446 177.746 176.300 0.000 0.000 0.856 81 R CA 1.577 57.676 56.100 -0.000 0.000 0.824 81 R CB -1.078 29.223 30.300 0.000 0.000 0.653 81 R HN 0.362 nan 8.270 nan 0.000 0.474 82 S N 0.000 115.701 115.700 0.001 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517