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 3d55_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSISASEARQ RLFPLIEQVN TDHQPVRITS RAGDAVLMSA DDYDAWQETV DATA SEQUENCE YLLRSPENAR RLMEAVXXXX XXXSAFTKSV DELREMAGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 2.297 117.995 115.700 -0.002 0.000 2.565 2 S HA 0.783 5.253 4.470 0.001 0.000 0.274 2 S C -0.008 174.592 174.600 -0.001 0.000 1.309 2 S CA -0.768 57.431 58.200 -0.001 0.000 1.043 2 S CB 0.865 64.064 63.200 -0.000 0.000 0.939 2 S HN 0.418 nan 8.310 nan 0.000 0.504 3 I N 0.569 121.138 120.570 -0.001 0.000 2.750 3 I HA 0.681 4.852 4.170 0.001 0.000 0.308 3 I C 0.113 176.230 176.117 0.000 0.000 1.016 3 I CA -1.022 60.278 61.300 0.000 0.000 1.098 3 I CB 2.062 40.062 38.000 -0.000 0.000 1.279 3 I HN 0.772 nan 8.210 nan 0.000 0.454 4 S N 3.417 119.117 115.700 0.001 0.000 2.585 4 S HA 0.377 4.848 4.470 0.001 0.000 0.273 4 S C 1.215 175.815 174.600 0.000 0.000 1.339 4 S CA -0.114 58.087 58.200 0.001 0.000 1.028 4 S CB 1.501 64.702 63.200 0.002 0.000 0.906 4 S HN 1.004 nan 8.310 nan 0.000 0.528 5 A N 2.058 124.877 122.820 -0.001 0.000 1.940 5 A HA -0.084 4.237 4.320 0.001 0.000 0.219 5 A C 2.489 180.073 177.584 0.000 0.000 1.176 5 A CA 2.071 54.106 52.037 -0.002 0.000 0.631 5 A CB -1.581 17.417 19.000 -0.003 0.000 0.814 5 A HN 1.175 nan 8.150 nan 0.000 0.446 6 S N -0.599 115.102 115.700 0.002 0.000 2.368 6 S HA -0.246 4.225 4.470 0.001 0.000 0.225 6 S C 1.944 176.548 174.600 0.007 0.000 1.030 6 S CA 1.816 60.019 58.200 0.005 0.000 0.999 6 S CB -0.331 62.872 63.200 0.005 0.000 0.844 6 S HN 0.668 nan 8.310 nan 0.000 0.459 7 E N 0.628 120.831 120.200 0.006 0.000 2.031 7 E HA -0.054 4.297 4.350 0.001 0.000 0.193 7 E C 2.325 178.931 176.600 0.009 0.000 0.994 7 E CA 1.082 57.486 56.400 0.008 0.000 0.800 7 E CB -0.551 29.152 29.700 0.006 0.000 0.752 7 E HN 0.636 nan 8.360 nan 0.000 0.447 8 A N 0.931 123.753 122.820 0.003 0.000 1.927 8 A HA -0.301 4.020 4.320 0.001 0.000 0.220 8 A C 2.141 179.726 177.584 0.001 0.000 1.185 8 A CA 2.070 54.106 52.037 -0.002 0.000 0.639 8 A CB -0.672 18.322 19.000 -0.010 0.000 0.820 8 A HN 0.167 nan 8.150 nan 0.000 0.451 9 R N -0.906 119.596 120.500 0.004 0.000 2.103 9 R HA -0.174 4.167 4.340 0.001 0.000 0.242 9 R C 2.480 178.801 176.300 0.036 0.000 1.142 9 R CA 1.935 58.043 56.100 0.012 0.000 0.960 9 R CB -0.261 30.047 30.300 0.012 0.000 0.858 9 R HN 0.574 nan 8.270 nan 0.000 0.439 10 Q N 0.211 120.032 119.800 0.035 0.000 2.050 10 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 10 Q C 0.717 176.759 176.000 0.070 0.000 0.980 10 Q CA 1.663 57.494 55.803 0.046 0.000 0.840 10 Q CB -0.004 28.752 28.738 0.031 0.000 0.898 10 Q HN 0.451 nan 8.270 nan 0.000 0.424 11 R N 0.601 121.136 120.500 0.058 0.000 2.935 11 R HA 0.221 4.562 4.340 0.001 0.000 0.354 11 R C 1.229 177.574 176.300 0.076 0.000 1.206 11 R CA -0.220 55.925 56.100 0.075 0.000 1.082 11 R CB -0.074 30.253 30.300 0.047 0.000 1.431 11 R HN -0.005 nan 8.270 nan 0.000 0.582 12 L N 0.398 121.667 121.223 0.077 0.000 2.046 12 L HA -0.020 4.321 4.340 0.001 0.000 0.208 12 L C 1.386 178.224 176.870 -0.054 0.000 1.077 12 L CA 1.813 56.636 54.840 -0.028 0.000 0.747 12 L CB -0.286 41.699 42.059 -0.124 0.000 0.896 12 L HN 0.163 nan 8.230 nan 0.000 0.432 13 F N 0.601 120.546 119.950 -0.009 0.000 2.075 13 F HA -0.083 4.443 4.527 -0.001 0.000 0.297 13 F C -0.152 175.641 175.800 -0.011 0.000 1.113 13 F CA 1.875 59.869 58.000 -0.009 0.000 1.218 13 F CB -2.300 36.696 39.000 -0.008 0.000 0.984 13 F HN 0.202 nan 8.300 nan 0.000 0.472 14 P HA -0.105 nan 4.420 nan 0.000 0.221 14 P C 1.859 179.183 177.300 0.040 0.000 1.150 14 P CA 1.055 64.206 63.100 0.085 0.000 0.800 14 P CB 0.061 31.800 31.700 0.066 0.000 0.787 15 L N -0.347 120.894 121.223 0.029 0.000 2.093 15 L HA -0.060 4.280 4.340 0.001 0.000 0.208 15 L C 2.578 179.436 176.870 -0.019 0.000 1.085 15 L CA 1.381 56.221 54.840 -0.001 0.000 0.755 15 L CB -1.414 40.640 42.059 -0.008 0.000 0.904 15 L HN -0.125 nan 8.230 nan 0.000 0.435 16 I N -0.839 119.713 120.570 -0.030 0.000 2.315 16 I HA -0.291 3.880 4.170 0.001 0.000 0.248 16 I C 2.482 178.582 176.117 -0.027 0.000 1.117 16 I CA 1.231 62.504 61.300 -0.044 0.000 1.404 16 I CB -0.054 37.897 38.000 -0.082 0.000 1.071 16 I HN 0.377 nan 8.210 nan 0.000 0.419 17 E N 0.855 121.052 120.200 -0.004 0.000 2.047 17 E HA -0.313 4.038 4.350 0.001 0.000 0.191 17 E C 2.193 178.772 176.600 -0.035 0.000 0.987 17 E CA 1.370 57.767 56.400 -0.006 0.000 0.799 17 E CB -0.169 29.546 29.700 0.025 0.000 0.752 17 E HN 0.434 nan 8.360 nan 0.000 0.449 18 Q N 0.377 120.161 119.800 -0.028 0.000 2.014 18 Q HA -0.208 4.133 4.340 0.001 0.000 0.207 18 Q C 2.300 178.255 176.000 -0.075 0.000 0.993 18 Q CA 2.300 58.077 55.803 -0.042 0.000 0.850 18 Q CB -0.264 28.459 28.738 -0.024 0.000 0.916 18 Q HN 0.316 nan 8.270 nan 0.000 0.417 19 V N 1.863 121.740 119.914 -0.062 0.000 2.324 19 V HA -0.293 3.827 4.120 0.001 0.000 0.250 19 V C 2.091 178.106 176.094 -0.132 0.000 1.060 19 V CA 2.127 64.388 62.300 -0.066 0.000 1.042 19 V CB -0.601 31.202 31.823 -0.034 0.000 0.650 19 V HN 0.475 nan 8.190 nan 0.000 0.450 20 N N -0.989 117.619 118.700 -0.153 0.000 2.354 20 N HA -0.081 4.660 4.740 0.001 0.000 0.179 20 N C 1.795 176.996 175.510 -0.515 0.000 1.021 20 N CA 1.592 54.491 53.050 -0.251 0.000 0.887 20 N CB 0.084 38.505 38.487 -0.111 0.000 0.974 20 N HN 0.464 nan 8.380 nan 0.000 0.437 21 T N 0.754 115.110 114.554 -0.330 0.000 2.781 21 T HA -0.024 4.326 4.350 0.001 0.000 0.252 21 T C 0.996 175.520 174.700 -0.293 0.000 1.039 21 T CA 0.786 62.731 62.100 -0.258 0.000 1.147 21 T CB -0.150 68.657 68.868 -0.101 0.000 0.865 21 T HN 0.054 nan 8.240 nan 0.000 0.423 22 D N 0.482 120.765 120.400 -0.195 0.000 2.350 22 D HA -0.045 4.596 4.640 0.001 0.000 0.216 22 D C 0.326 176.609 176.300 -0.027 0.000 0.968 22 D CA 0.440 54.390 54.000 -0.083 0.000 0.894 22 D CB -0.325 40.447 40.800 -0.048 0.000 0.909 22 D HN 0.465 nan 8.370 nan 0.000 0.520 23 H N -0.278 118.794 119.070 0.003 0.000 2.636 23 H HA -0.195 4.361 4.556 0.001 0.000 0.312 23 H C -0.202 175.117 175.328 -0.015 0.000 1.106 23 H CA 0.740 56.788 56.048 -0.001 0.000 1.139 23 H CB -1.922 27.840 29.762 -0.000 0.000 1.423 23 H HN 0.427 nan 8.280 nan 0.000 0.407 24 Q N 0.298 120.118 119.800 0.032 0.000 2.353 24 Q HA 0.383 4.724 4.340 0.001 0.000 0.268 24 Q C -2.352 173.645 176.000 -0.006 0.000 1.045 24 Q CA -1.803 54.005 55.803 0.009 0.000 0.811 24 Q CB 2.509 31.247 28.738 -0.001 0.000 1.305 24 Q HN 0.078 nan 8.270 nan 0.000 0.447 25 P HA 0.175 nan 4.420 nan 0.000 0.276 25 P C -1.056 176.237 177.300 -0.011 0.000 1.244 25 P CA -0.428 62.666 63.100 -0.010 0.000 0.801 25 P CB 0.794 32.481 31.700 -0.022 0.000 1.006 26 V N 2.511 122.421 119.914 -0.007 0.000 2.417 26 V HA 0.358 4.479 4.120 0.001 0.000 0.291 26 V C 0.576 176.668 176.094 -0.003 0.000 1.024 26 V CA -0.701 61.595 62.300 -0.007 0.000 0.861 26 V CB 1.198 33.015 31.823 -0.009 0.000 0.985 26 V HN 0.455 nan 8.190 nan 0.000 0.436 27 R N 4.651 125.150 120.500 -0.003 0.000 2.298 27 R HA 0.533 4.874 4.340 0.001 0.000 0.310 27 R C -1.005 175.295 176.300 -0.000 0.000 1.068 27 R CA -0.318 55.783 56.100 0.001 0.000 0.957 27 R CB 0.494 30.795 30.300 0.001 0.000 1.003 27 R HN 0.671 nan 8.270 nan 0.000 0.454 28 I N 4.399 124.969 120.570 0.000 0.000 2.339 28 I HA 0.178 4.349 4.170 0.001 0.000 0.290 28 I C 0.241 176.359 176.117 0.001 0.000 0.994 28 I CA -0.516 60.783 61.300 -0.002 0.000 1.191 28 I CB 1.975 39.972 38.000 -0.006 0.000 1.343 28 I HN 0.662 nan 8.210 nan 0.000 0.458 29 T N 2.240 116.794 114.554 0.001 0.000 2.902 29 T HA 0.795 5.146 4.350 0.001 0.000 0.283 29 T C -0.193 174.508 174.700 0.001 0.000 1.009 29 T CA -0.676 61.425 62.100 0.002 0.000 1.051 29 T CB 1.762 70.632 68.868 0.002 0.000 0.999 29 T HN 0.652 nan 8.240 nan 0.000 0.474 30 S N 1.534 117.235 115.700 0.001 0.000 2.587 30 S HA 0.418 4.889 4.470 0.001 0.000 0.269 30 S C 0.471 175.072 174.600 0.001 0.000 1.154 30 S CA -1.213 56.988 58.200 0.001 0.000 0.824 30 S CB 1.547 64.746 63.200 -0.001 0.000 1.118 30 S HN 0.734 nan 8.310 nan 0.000 0.462 31 R N 0.594 121.094 120.500 0.001 0.000 2.189 31 R HA 0.080 4.421 4.340 0.001 0.000 0.223 31 R C 1.945 178.246 176.300 0.001 0.000 1.092 31 R CA 1.270 57.371 56.100 0.001 0.000 0.989 31 R CB -0.565 29.736 30.300 0.001 0.000 0.876 31 R HN 0.774 nan 8.270 nan 0.000 0.457 32 A N 0.911 123.731 122.820 0.001 0.000 2.252 32 A HA 0.286 4.606 4.320 0.001 0.000 0.207 32 A C 0.849 178.434 177.584 0.001 0.000 1.194 32 A CA 0.759 52.796 52.037 0.000 0.000 0.809 32 A CB -0.321 18.678 19.000 -0.002 0.000 0.814 32 A HN 0.440 nan 8.150 nan 0.000 0.482 33 G N -0.860 107.941 108.800 0.003 0.000 2.566 33 G HA2 0.013 3.974 3.960 0.001 0.000 0.599 33 G HA3 0.013 3.974 3.960 0.001 0.000 0.599 33 G C -1.448 173.455 174.900 0.005 0.000 1.292 33 G CA -0.294 44.809 45.100 0.005 0.000 0.922 33 G HN 0.248 nan 8.290 nan 0.000 0.514 34 D N 0.387 120.792 120.400 0.008 0.000 2.198 34 D HA 0.785 5.426 4.640 0.001 0.000 0.247 34 D C 0.547 176.854 176.300 0.012 0.000 1.010 34 D CA 0.775 54.781 54.000 0.009 0.000 0.880 34 D CB 1.726 42.533 40.800 0.011 0.000 1.209 34 D HN 1.201 nan 8.370 nan 0.000 0.451 35 A N 0.650 123.476 122.820 0.011 0.000 2.566 35 A HA 0.725 5.046 4.320 0.001 0.000 0.292 35 A C -1.357 176.237 177.584 0.017 0.000 1.112 35 A CA -0.620 51.425 52.037 0.014 0.000 0.707 35 A CB 1.621 20.623 19.000 0.003 0.000 1.302 35 A HN 0.295 nan 8.150 nan 0.000 0.409 36 V N 0.896 120.825 119.914 0.027 0.000 2.588 36 V HA 0.516 4.637 4.120 0.001 0.000 0.304 36 V C -1.080 175.029 176.094 0.024 0.000 1.042 36 V CA -0.447 61.870 62.300 0.028 0.000 0.877 36 V CB 1.533 33.384 31.823 0.046 0.000 0.996 36 V HN 0.825 nan 8.190 nan 0.000 0.425 37 L N 6.867 128.096 121.223 0.010 0.000 2.282 37 L HA 0.828 5.169 4.340 0.001 0.000 0.288 37 L C -0.337 176.543 176.870 0.017 0.000 1.033 37 L CA 0.058 54.898 54.840 0.001 0.000 0.807 37 L CB 1.237 43.285 42.059 -0.017 0.000 1.209 37 L HN 0.826 nan 8.230 nan 0.000 0.423 38 M N 2.579 122.200 119.600 0.035 0.000 2.484 38 M HA 0.506 4.987 4.480 0.001 0.000 0.289 38 M C -0.316 176.025 176.300 0.069 0.000 1.206 38 M CA -0.619 54.720 55.300 0.065 0.000 0.892 38 M CB 1.875 34.548 32.600 0.122 0.000 1.712 38 M HN 0.498 nan 8.290 nan 0.000 0.462 39 S N 1.421 117.163 115.700 0.070 0.000 2.715 39 S HA 0.125 4.595 4.470 0.001 0.000 0.318 39 S C 1.100 175.779 174.600 0.132 0.000 1.242 39 S CA 0.700 58.950 58.200 0.082 0.000 1.044 39 S CB 0.403 63.676 63.200 0.123 0.000 0.760 39 S HN 0.910 nan 8.310 nan 0.000 0.501 40 A N 4.879 127.759 122.820 0.100 0.000 1.872 40 A HA -0.018 4.303 4.320 0.001 0.000 0.214 40 A C 1.841 179.532 177.584 0.179 0.000 1.187 40 A CA 1.555 53.665 52.037 0.122 0.000 0.614 40 A CB -0.873 18.162 19.000 0.057 0.000 0.826 40 A HN 0.891 nan 8.150 nan 0.000 0.442 41 D N 0.881 121.365 120.400 0.140 0.000 2.126 41 D HA -0.181 4.460 4.640 0.001 0.000 0.190 41 D C 1.266 177.665 176.300 0.165 0.000 1.001 41 D CA 1.805 55.887 54.000 0.138 0.000 0.841 41 D CB -0.529 40.344 40.800 0.121 0.000 0.949 41 D HN 0.467 nan 8.370 nan 0.000 0.446 42 D N -0.814 119.704 120.400 0.195 0.000 2.183 42 D HA -0.135 4.506 4.640 0.001 0.000 0.203 42 D C 1.934 178.401 176.300 0.279 0.000 0.969 42 D CA 0.390 54.509 54.000 0.198 0.000 0.842 42 D CB -0.599 40.316 40.800 0.190 0.000 0.957 42 D HN 0.322 nan 8.370 nan 0.000 0.484 43 Y N 2.148 122.582 120.300 0.223 0.000 2.114 43 Y HA -0.226 4.324 4.550 0.001 0.000 0.284 43 Y C 1.601 177.645 175.900 0.239 0.000 1.143 43 Y CA 1.756 60.058 58.100 0.338 0.000 1.135 43 Y CB -0.172 38.417 38.460 0.215 0.000 0.980 43 Y HN -0.195 nan 8.280 nan 0.000 0.499 44 D N 0.264 120.824 120.400 0.266 0.000 2.104 44 D HA -0.224 4.416 4.640 0.001 0.000 0.194 44 D C 2.328 178.656 176.300 0.045 0.000 0.994 44 D CA 1.660 55.727 54.000 0.112 0.000 0.830 44 D CB -0.777 40.103 40.800 0.135 0.000 0.959 44 D HN 0.495 nan 8.370 nan 0.000 0.452 45 A N 0.460 123.339 122.820 0.099 0.000 1.908 45 A HA -0.200 4.121 4.320 0.001 0.000 0.218 45 A C 2.130 179.787 177.584 0.121 0.000 1.181 45 A CA 1.701 53.793 52.037 0.092 0.000 0.627 45 A CB -1.167 17.887 19.000 0.090 0.000 0.818 45 A HN 0.421 nan 8.150 nan 0.000 0.445 46 W N 0.641 121.887 121.300 -0.090 0.000 2.378 46 W HA -0.144 4.519 4.660 0.004 0.000 0.313 46 W C 2.081 178.507 176.519 -0.156 0.000 1.197 46 W CA 1.916 59.188 57.345 -0.121 0.000 1.304 46 W CB -0.600 28.765 29.460 -0.157 0.000 1.148 46 W HN 0.326 nan 8.180 nan 0.000 0.494 47 Q N 0.465 119.984 119.800 -0.469 0.000 2.084 47 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 47 Q C 2.013 177.893 176.000 -0.200 0.000 0.978 47 Q CA 2.244 57.713 55.803 -0.556 0.000 0.844 47 Q CB -0.872 27.526 28.738 -0.566 0.000 0.898 47 Q HN 0.500 nan 8.270 nan 0.000 0.426 48 E N -0.103 120.043 120.200 -0.090 0.000 2.072 48 E HA -0.090 4.261 4.350 0.001 0.000 0.191 48 E C 1.751 178.411 176.600 0.100 0.000 0.985 48 E CA 1.665 58.082 56.400 0.030 0.000 0.801 48 E CB -0.150 29.564 29.700 0.024 0.000 0.750 48 E HN 0.232 nan 8.360 nan 0.000 0.452 49 T N -0.215 114.378 114.554 0.065 0.000 2.904 49 T HA -0.055 4.296 4.350 0.001 0.000 0.267 49 T C 1.776 176.505 174.700 0.049 0.000 1.059 49 T CA 1.099 63.240 62.100 0.068 0.000 1.137 49 T CB -0.105 68.814 68.868 0.084 0.000 0.879 49 T HN 0.006 nan 8.240 nan 0.000 0.467 50 V N 0.628 120.560 119.914 0.030 0.000 2.379 50 V HA -0.120 4.001 4.120 0.001 0.000 0.245 50 V C 1.956 178.044 176.094 -0.012 0.000 1.044 50 V CA 1.289 63.592 62.300 0.004 0.000 1.036 50 V CB -0.746 31.046 31.823 -0.052 0.000 0.664 50 V HN 0.490 nan 8.190 nan 0.000 0.453 51 Y N 1.288 121.538 120.300 -0.084 0.000 2.014 51 Y HA -0.318 4.233 4.550 0.001 0.000 0.272 51 Y C 2.220 178.098 175.900 -0.038 0.000 1.164 51 Y CA 2.037 60.098 58.100 -0.065 0.000 1.114 51 Y CB -0.639 37.778 38.460 -0.073 0.000 0.961 51 Y HN 0.165 nan 8.280 nan 0.000 0.489 52 L N -0.158 120.921 121.223 -0.240 0.000 2.137 52 L HA -0.283 4.058 4.340 0.001 0.000 0.213 52 L C 2.440 179.187 176.870 -0.206 0.000 1.085 52 L CA 1.395 56.087 54.840 -0.248 0.000 0.760 52 L CB -0.687 41.355 42.059 -0.028 0.000 0.893 52 L HN 0.341 nan 8.230 nan 0.000 0.434 53 L N -0.317 120.824 121.223 -0.136 0.000 2.478 53 L HA -0.091 4.250 4.340 0.001 0.000 0.223 53 L C 2.670 179.476 176.870 -0.105 0.000 1.140 53 L CA 0.380 55.168 54.840 -0.088 0.000 0.842 53 L CB -0.371 41.664 42.059 -0.039 0.000 0.953 53 L HN 0.331 nan 8.230 nan 0.000 0.452 54 R N -0.525 119.876 120.500 -0.165 0.000 2.119 54 R HA -0.156 4.185 4.340 0.001 0.000 0.246 54 R C 1.284 177.518 176.300 -0.111 0.000 1.146 54 R CA 1.431 57.446 56.100 -0.142 0.000 0.962 54 R CB -0.723 29.463 30.300 -0.190 0.000 0.863 54 R HN 0.174 nan 8.270 nan 0.000 0.442 55 S N 1.160 116.783 115.700 -0.128 0.000 2.457 55 S HA 0.292 4.763 4.470 0.001 0.000 0.289 55 S C -1.696 172.865 174.600 -0.066 0.000 1.163 55 S CA -2.116 56.028 58.200 -0.093 0.000 1.078 55 S CB 1.628 64.762 63.200 -0.109 0.000 0.987 55 S HN 0.124 nan 8.310 nan 0.000 0.482 56 P HA -0.083 nan 4.420 nan 0.000 0.222 56 P C 1.159 178.442 177.300 -0.029 0.000 1.153 56 P CA 0.702 63.782 63.100 -0.034 0.000 0.798 56 P CB 0.150 31.834 31.700 -0.027 0.000 0.796 57 E N 0.743 120.925 120.200 -0.030 0.000 2.085 57 E HA -0.215 4.136 4.350 0.001 0.000 0.194 57 E C 1.729 178.314 176.600 -0.025 0.000 0.994 57 E CA 1.355 57.741 56.400 -0.024 0.000 0.801 57 E CB -0.399 29.287 29.700 -0.024 0.000 0.743 57 E HN 0.308 nan 8.360 nan 0.000 0.453 58 N N -0.435 118.243 118.700 -0.037 0.000 2.270 58 N HA -0.069 4.672 4.740 0.001 0.000 0.181 58 N C 1.754 177.248 175.510 -0.027 0.000 1.016 58 N CA 0.642 53.671 53.050 -0.035 0.000 0.870 58 N CB -0.029 38.421 38.487 -0.061 0.000 0.979 58 N HN 0.158 nan 8.380 nan 0.000 0.431 59 A N 1.592 124.394 122.820 -0.030 0.000 1.898 59 A HA -0.133 4.188 4.320 0.001 0.000 0.216 59 A C 2.091 179.667 177.584 -0.013 0.000 1.181 59 A CA 0.995 53.020 52.037 -0.021 0.000 0.620 59 A CB -0.452 18.534 19.000 -0.023 0.000 0.819 59 A HN 0.185 nan 8.150 nan 0.000 0.442 60 R N -0.294 120.198 120.500 -0.014 0.000 2.081 60 R HA -0.125 4.216 4.340 0.001 0.000 0.235 60 R C 2.268 178.565 176.300 -0.006 0.000 1.131 60 R CA 1.631 57.725 56.100 -0.009 0.000 0.960 60 R CB -0.275 30.020 30.300 -0.009 0.000 0.856 60 R HN 0.501 nan 8.270 nan 0.000 0.436 61 R N -0.007 120.489 120.500 -0.006 0.000 2.152 61 R HA -0.077 4.264 4.340 0.001 0.000 0.232 61 R C 2.085 178.385 176.300 0.002 0.000 1.117 61 R CA 0.723 56.822 56.100 -0.001 0.000 0.981 61 R CB -0.086 30.214 30.300 -0.000 0.000 0.870 61 R HN 0.187 nan 8.270 nan 0.000 0.451 62 L N 0.181 121.404 121.223 -0.000 0.000 2.072 62 L HA -0.069 4.271 4.340 0.001 0.000 0.205 62 L C 2.250 179.121 176.870 0.002 0.000 1.079 62 L CA 1.548 56.390 54.840 0.003 0.000 0.752 62 L CB -0.854 41.207 42.059 0.002 0.000 0.906 62 L HN 0.241 nan 8.230 nan 0.000 0.436 63 M N -0.357 119.243 119.600 -0.000 0.000 2.064 63 M HA -0.148 4.332 4.480 0.001 0.000 0.260 63 M C 0.431 176.732 176.300 0.001 0.000 1.073 63 M CA 1.592 56.892 55.300 -0.001 0.000 1.124 63 M CB 0.059 32.658 32.600 -0.002 0.000 1.326 63 M HN 0.084 nan 8.290 nan 0.000 0.410 64 E N 0.764 120.964 120.200 0.001 0.000 1.964 64 E HA 0.201 4.552 4.350 0.001 0.000 0.264 64 E C 0.364 176.967 176.600 0.005 0.000 1.120 64 E CA -0.211 56.190 56.400 0.002 0.000 1.061 64 E CB 0.470 30.171 29.700 0.001 0.000 1.190 64 E HN 0.487 nan 8.360 nan 0.000 0.459 65 A N 2.137 124.960 122.820 0.006 0.000 2.167 65 A HA 0.036 4.357 4.320 0.001 0.000 0.214 65 A C 1.125 178.716 177.584 0.012 0.000 1.151 65 A CA 0.255 52.297 52.037 0.009 0.000 0.735 65 A CB 0.339 19.344 19.000 0.008 0.000 0.802 65 A HN 0.276 nan 8.150 nan 0.000 0.467 75 A N 0.772 123.636 122.820 0.072 0.000 1.908 75 A HA 0.012 4.332 4.320 0.001 0.000 0.218 75 A C 1.741 179.382 177.584 0.095 0.000 1.181 75 A CA 2.178 54.255 52.037 0.066 0.000 0.627 75 A CB -0.839 18.202 19.000 0.068 0.000 0.818 75 A HN 0.765 nan 8.150 nan 0.000 0.445 76 F N 1.703 121.653 119.950 0.001 0.000 2.025 76 F HA -0.211 4.316 4.527 0.001 0.000 0.297 76 F C 2.557 178.357 175.800 0.001 0.000 1.132 76 F CA 2.558 60.558 58.000 0.001 0.000 1.191 76 F CB -1.022 37.978 39.000 0.000 0.000 0.963 76 F HN 0.241 nan 8.300 nan 0.000 0.481 77 T N 0.125 114.651 114.554 -0.047 0.000 2.803 77 T HA -0.261 4.090 4.350 0.001 0.000 0.269 77 T C 1.816 176.419 174.700 -0.161 0.000 1.052 77 T CA 1.680 63.689 62.100 -0.152 0.000 1.136 77 T CB -0.388 68.489 68.868 0.015 0.000 0.864 77 T HN 0.138 nan 8.240 nan 0.000 0.467 78 K N 2.015 122.361 120.400 -0.090 0.000 2.001 78 K HA -0.161 4.160 4.320 0.001 0.000 0.214 78 K C 2.464 178.987 176.600 -0.128 0.000 1.050 78 K CA 2.095 58.335 56.287 -0.078 0.000 0.934 78 K CB -0.525 31.953 32.500 -0.037 0.000 0.718 78 K HN 0.461 nan 8.250 nan 0.000 0.443 79 S N -0.587 115.008 115.700 -0.176 0.000 2.453 79 S HA -0.067 4.404 4.470 0.001 0.000 0.231 79 S C 2.021 176.480 174.600 -0.234 0.000 1.005 79 S CA 0.959 59.055 58.200 -0.173 0.000 0.949 79 S CB -0.458 62.668 63.200 -0.123 0.000 0.774 79 S HN 0.091 nan 8.310 nan 0.000 0.510 80 V N 3.398 123.090 119.914 -0.371 0.000 2.233 80 V HA -0.222 3.898 4.120 0.001 0.000 0.247 80 V C 2.455 178.451 176.094 -0.164 0.000 1.050 80 V CA 2.284 64.400 62.300 -0.306 0.000 1.010 80 V CB -0.877 30.723 31.823 -0.372 0.000 0.637 80 V HN 0.442 nan 8.190 nan 0.000 0.444 81 D N 0.005 120.323 120.400 -0.137 0.000 2.116 81 D HA -0.224 4.417 4.640 0.001 0.000 0.193 81 D C 2.094 178.352 176.300 -0.070 0.000 0.998 81 D CA 1.745 55.694 54.000 -0.084 0.000 0.836 81 D CB -0.328 40.431 40.800 -0.068 0.000 0.951 81 D HN 0.618 nan 8.370 nan 0.000 0.449 82 E N 0.237 120.391 120.200 -0.077 0.000 2.038 82 E HA -0.165 4.186 4.350 0.001 0.000 0.195 82 E C 2.154 178.722 176.600 -0.054 0.000 1.000 82 E CA 0.507 56.873 56.400 -0.057 0.000 0.803 82 E CB -0.184 29.483 29.700 -0.055 0.000 0.750 82 E HN 0.098 nan 8.360 nan 0.000 0.448 83 L N 1.337 122.518 121.223 -0.069 0.000 2.017 83 L HA -0.158 4.183 4.340 0.001 0.000 0.208 83 L C 2.394 179.237 176.870 -0.044 0.000 1.073 83 L CA 1.735 56.542 54.840 -0.054 0.000 0.745 83 L CB -0.402 41.620 42.059 -0.062 0.000 0.894 83 L HN -0.040 nan 8.230 nan 0.000 0.432 84 R N -0.257 120.212 120.500 -0.051 0.000 2.136 84 R HA -0.308 4.033 4.340 0.001 0.000 0.242 84 R C 2.352 178.635 176.300 -0.028 0.000 1.131 84 R CA 2.477 58.554 56.100 -0.038 0.000 0.937 84 R CB -0.559 29.715 30.300 -0.043 0.000 0.863 84 R HN 0.657 nan 8.270 nan 0.000 0.435 85 E N -0.009 120.173 120.200 -0.030 0.000 2.038 85 E HA -0.260 4.091 4.350 0.001 0.000 0.195 85 E C 2.108 178.696 176.600 -0.019 0.000 1.000 85 E CA 1.941 58.327 56.400 -0.023 0.000 0.803 85 E CB -0.151 29.534 29.700 -0.024 0.000 0.750 85 E HN 0.438 nan 8.360 nan 0.000 0.448 86 M N 0.424 120.012 119.600 -0.021 0.000 2.106 86 M HA -0.207 4.274 4.480 0.001 0.000 0.259 86 M C 2.462 178.753 176.300 -0.015 0.000 1.068 86 M CA 1.855 57.145 55.300 -0.017 0.000 1.100 86 M CB -0.334 32.254 32.600 -0.019 0.000 1.351 86 M HN 0.258 nan 8.290 nan 0.000 0.404 87 A N -0.336 122.474 122.820 -0.017 0.000 2.067 87 A HA 0.140 4.461 4.320 0.001 0.000 0.217 87 A C 2.187 179.765 177.584 -0.010 0.000 1.156 87 A CA 1.476 53.506 52.037 -0.013 0.000 0.683 87 A CB -0.699 18.292 19.000 -0.014 0.000 0.808 87 A HN 0.580 nan 8.150 nan 0.000 0.455 88 G N -1.073 107.720 108.800 -0.011 0.000 2.944 88 G HA2 0.408 4.369 3.960 0.001 0.000 0.220 88 G HA3 0.408 4.369 3.960 0.001 0.000 0.220 88 G C 0.816 175.712 174.900 -0.008 0.000 1.100 88 G CA 0.617 45.712 45.100 -0.009 0.000 0.780 88 G HN 0.683 nan 8.290 nan 0.000 0.539 89 G N 0.000 108.795 108.800 -0.009 0.000 5.446 89 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925