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 3g4s_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.442 174.600 -0.263 0.000 0.000 34 S CA 0.000 58.113 58.200 -0.145 0.000 0.000 34 S CB 0.000 63.138 63.200 -0.103 0.000 0.000 35 S N 1.749 117.211 115.700 -0.398 0.000 2.602 35 S HA 0.256 4.726 4.470 -0.000 0.000 0.246 35 S C 1.558 175.790 174.600 -0.613 0.000 1.009 35 S CA 0.240 57.932 58.200 -0.847 0.000 1.052 35 S CB 0.183 62.722 63.200 -1.102 0.000 0.778 35 S HN 0.629 nan 8.310 nan 0.000 0.455 36 G N 2.145 110.775 108.800 -0.283 0.000 2.848 36 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.208 36 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.208 36 G C 1.377 176.256 174.900 -0.034 0.000 1.152 36 G CA -0.192 44.837 45.100 -0.119 0.000 0.789 36 G HN 0.617 nan 8.290 nan 0.000 0.531 37 R N -0.789 119.686 120.500 -0.042 0.000 2.275 37 R HA 0.259 4.599 4.340 -0.000 0.000 0.199 37 R C 1.581 178.087 176.300 0.343 0.000 0.989 37 R CA 0.072 56.240 56.100 0.114 0.000 1.016 37 R CB -0.464 29.898 30.300 0.103 0.000 0.918 37 R HN 0.379 nan 8.270 nan 0.000 0.473 38 F N 2.052 122.069 119.950 0.112 0.000 2.407 38 F HA 0.083 4.610 4.527 0.000 0.000 0.299 38 F C 1.779 177.697 175.800 0.197 0.000 1.097 38 F CA 0.147 58.302 58.000 0.257 0.000 1.422 38 F CB -0.057 39.108 39.000 0.274 0.000 1.067 38 F HN 0.380 nan 8.300 nan 0.000 0.539 39 G N 1.179 110.145 108.800 0.277 0.000 2.566 39 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.280 39 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.280 39 G C 0.839 175.797 174.900 0.097 0.000 1.225 39 G CA 0.070 45.252 45.100 0.136 0.000 0.966 39 G HN 0.402 nan 8.290 nan 0.000 0.560 40 A N -0.005 122.832 122.820 0.029 0.000 2.206 40 A HA 0.390 4.710 4.320 -0.000 0.000 0.211 40 A C 1.625 179.179 177.584 -0.049 0.000 1.158 40 A CA 1.625 53.661 52.037 -0.002 0.000 0.761 40 A CB -0.136 18.854 19.000 -0.017 0.000 0.801 40 A HN 0.653 nan 8.150 nan 0.000 0.473 41 R N -3.316 117.110 120.500 -0.124 0.000 2.541 41 R HA 0.522 4.862 4.340 -0.000 0.000 0.254 41 R C 0.252 176.401 176.300 -0.251 0.000 1.130 41 R CA -0.136 55.744 56.100 -0.365 0.000 1.152 41 R CB 0.092 29.893 30.300 -0.832 0.000 1.222 41 R HN 0.365 nan 8.270 nan 0.000 0.579 42 Y N -1.654 118.636 120.300 -0.017 0.000 2.738 42 Y HA -0.380 4.170 4.550 -0.000 0.000 0.479 42 Y C 0.870 176.773 175.900 0.006 0.000 1.177 42 Y CA 1.315 59.391 58.100 -0.040 0.000 2.776 42 Y CB -1.639 36.732 38.460 -0.147 0.000 1.037 42 Y HN 0.937 nan 8.280 nan 0.000 0.572 43 G N -1.172 107.741 108.800 0.188 0.000 2.353 43 G HA2 0.172 4.132 3.960 -0.000 0.000 0.424 43 G HA3 0.172 4.132 3.960 -0.000 0.000 0.424 43 G C -0.182 174.801 174.900 0.138 0.000 1.320 43 G CA -0.341 44.835 45.100 0.126 0.000 0.995 43 G HN 0.248 nan 8.290 nan 0.000 0.580 44 R N -0.673 119.881 120.500 0.090 0.000 2.066 44 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 44 R C 2.519 178.865 176.300 0.076 0.000 1.131 44 R CA 1.801 57.946 56.100 0.074 0.000 0.955 44 R CB -0.506 29.822 30.300 0.048 0.000 0.851 44 R HN 0.344 nan 8.270 nan 0.000 0.432 45 V N 0.722 120.678 119.914 0.070 0.000 2.913 45 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 45 V C 1.888 178.032 176.094 0.084 0.000 1.098 45 V CA 1.595 63.931 62.300 0.060 0.000 1.121 45 V CB -0.124 31.725 31.823 0.044 0.000 0.714 45 V HN 0.265 nan 8.190 nan 0.000 0.487 46 S N 0.808 116.590 115.700 0.137 0.000 2.406 46 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 46 S C 1.863 176.661 174.600 0.329 0.000 1.030 46 S CA 0.998 59.338 58.200 0.233 0.000 0.958 46 S CB -0.140 63.205 63.200 0.241 0.000 0.811 46 S HN 0.793 nan 8.310 nan 0.000 0.489 47 R N 0.822 121.452 120.500 0.216 0.000 2.359 47 R HA 0.354 4.694 4.340 -0.000 0.000 0.231 47 R C 1.769 178.070 176.300 0.002 0.000 0.913 47 R CA 0.008 56.141 56.100 0.055 0.000 1.075 47 R CB 0.065 30.392 30.300 0.045 0.000 1.087 47 R HN 0.174 nan 8.270 nan 0.000 0.515 48 R N 0.938 121.455 120.500 0.029 0.000 2.098 48 R HA 0.205 4.545 4.340 -0.000 0.000 0.203 48 R C 1.808 178.109 176.300 0.002 0.000 1.166 48 R CA -0.006 56.100 56.100 0.010 0.000 1.090 48 R CB 0.244 30.557 30.300 0.021 0.000 0.992 48 R HN 0.081 nan 8.270 nan 0.000 0.477 49 R N 0.224 120.732 120.500 0.013 0.000 2.061 49 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 49 R C 2.247 178.529 176.300 -0.031 0.000 1.140 49 R CA 1.700 57.798 56.100 -0.002 0.000 0.940 49 R CB -0.445 29.858 30.300 0.004 0.000 0.839 49 R HN 0.076 nan 8.270 nan 0.000 0.429 50 V N 1.139 121.040 119.914 -0.022 0.000 2.407 50 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 50 V C 2.408 178.444 176.094 -0.097 0.000 1.055 50 V CA 1.964 64.228 62.300 -0.061 0.000 1.049 50 V CB -0.714 31.140 31.823 0.051 0.000 0.662 50 V HN 0.432 nan 8.190 nan 0.000 0.455 51 A N -0.896 121.861 122.820 -0.106 0.000 1.969 51 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 51 A C 2.257 179.804 177.584 -0.061 0.000 1.169 51 A CA 1.721 53.688 52.037 -0.117 0.000 0.635 51 A CB -0.350 18.573 19.000 -0.129 0.000 0.810 51 A HN 0.596 nan 8.150 nan 0.000 0.445 52 E N -0.262 119.915 120.200 -0.039 0.000 2.028 52 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 52 E C 1.550 178.153 176.600 0.004 0.000 0.984 52 E CA 1.070 57.463 56.400 -0.011 0.000 0.800 52 E CB -0.152 29.546 29.700 -0.003 0.000 0.758 52 E HN 0.682 nan 8.360 nan 0.000 0.448 53 I N 0.578 121.140 120.570 -0.013 0.000 3.334 53 I HA -0.117 4.053 4.170 -0.000 0.000 0.282 53 I C 1.975 178.104 176.117 0.020 0.000 1.313 53 I CA 0.673 61.976 61.300 0.004 0.000 1.396 53 I CB -0.040 37.919 38.000 -0.067 0.000 1.054 53 I HN 0.105 nan 8.210 nan 0.000 0.495 54 E N 0.133 120.331 120.200 -0.004 0.000 2.330 54 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 54 E C 2.178 178.803 176.600 0.042 0.000 0.922 54 E CA 0.244 56.651 56.400 0.010 0.000 0.935 54 E CB 0.291 29.964 29.700 -0.044 0.000 0.917 54 E HN 0.179 nan 8.360 nan 0.000 0.491 55 S N -0.173 115.543 115.700 0.027 0.000 2.461 55 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 55 S C 1.591 176.233 174.600 0.070 0.000 1.005 55 S CA 0.753 58.972 58.200 0.032 0.000 0.942 55 S CB -0.031 63.173 63.200 0.007 0.000 0.776 55 S HN 0.249 nan 8.310 nan 0.000 0.514 56 E N 0.426 120.687 120.200 0.102 0.000 2.230 56 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 56 E C 1.992 178.777 176.600 0.309 0.000 0.987 56 E CA 1.040 57.536 56.400 0.160 0.000 0.841 56 E CB 0.020 29.802 29.700 0.136 0.000 0.783 56 E HN 0.790 nan 8.360 nan 0.000 0.481 57 M N -1.198 118.592 119.600 0.316 0.000 2.516 57 M HA 0.183 4.663 4.480 -0.000 0.000 0.259 57 M C 0.567 177.148 176.300 0.469 0.000 1.146 57 M CA 0.584 56.189 55.300 0.508 0.000 1.122 57 M CB 0.376 33.263 32.600 0.479 0.000 1.341 57 M HN -0.188 nan 8.290 nan 0.000 0.478 58 N N 2.068 120.918 118.700 0.251 0.000 2.370 58 N HA 0.152 4.892 4.740 -0.000 0.000 0.198 58 N C -0.216 175.360 175.510 0.110 0.000 1.156 58 N CA 0.188 53.334 53.050 0.159 0.000 0.839 58 N CB 0.212 38.748 38.487 0.082 0.000 0.989 58 N HN 0.627 nan 8.380 nan 0.000 0.468 59 E N 0.298 120.557 120.200 0.097 0.000 2.561 59 E HA 0.139 4.489 4.350 -0.000 0.000 0.254 59 E C -0.917 175.478 176.600 -0.341 0.000 1.213 59 E CA -0.567 55.758 56.400 -0.125 0.000 0.995 59 E CB 0.885 30.481 29.700 -0.173 0.000 1.233 59 E HN -0.022 nan 8.360 nan 0.000 0.556 60 D N 1.064 121.232 120.400 -0.387 0.000 2.317 60 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 60 D C -0.695 175.346 176.300 -0.430 0.000 1.112 60 D CA -0.060 53.766 54.000 -0.290 0.000 0.840 60 D CB 0.540 41.270 40.800 -0.117 0.000 1.078 60 D HN 0.316 nan 8.370 nan 0.000 0.486 61 H N -0.118 118.985 119.070 0.055 0.000 2.731 61 H HA 0.550 5.106 4.556 0.000 0.000 0.368 61 H C -0.139 175.216 175.328 0.045 0.000 1.168 61 H CA -0.995 55.064 56.048 0.020 0.000 1.181 61 H CB 1.599 31.335 29.762 -0.044 0.000 1.743 61 H HN 0.341 nan 8.280 nan 0.000 0.547 62 A N 0.925 123.833 122.820 0.146 0.000 2.462 62 A HA 0.244 4.564 4.320 -0.000 0.000 0.243 62 A C 0.210 177.855 177.584 0.102 0.000 1.076 62 A CA -0.206 51.879 52.037 0.081 0.000 0.773 62 A CB -0.083 18.936 19.000 0.032 0.000 1.010 62 A HN 0.710 nan 8.150 nan 0.000 0.493 63 C N 3.933 123.253 119.300 0.034 0.000 2.351 63 C HA 0.651 5.111 4.460 -0.000 0.000 0.326 63 C C -1.572 173.321 174.990 -0.161 0.000 1.272 63 C CA -1.478 57.519 59.018 -0.035 0.000 1.650 63 C CB 0.778 28.538 27.740 0.032 0.000 2.257 63 C HN 0.769 nan 8.230 nan 0.000 0.505 64 P HA 0.077 nan 4.420 nan 0.000 0.245 64 P C 0.391 177.421 177.300 -0.449 0.000 1.212 64 P CA 0.894 63.812 63.100 -0.303 0.000 0.774 64 P CB 0.008 31.565 31.700 -0.239 0.000 0.999 65 N N -1.839 116.534 118.700 -0.546 0.000 2.184 65 N HA 0.042 4.782 4.740 -0.000 0.000 0.206 65 N C 0.634 176.023 175.510 -0.202 0.000 1.151 65 N CA 0.192 52.941 53.050 -0.503 0.000 0.878 65 N CB 0.249 38.270 38.487 -0.777 0.000 1.014 65 N HN 0.177 nan 8.380 nan 0.000 0.512 66 C N -5.985 113.213 119.300 -0.169 0.000 3.692 66 C HA 0.659 5.119 4.460 -0.000 0.000 0.448 66 C C 1.333 176.226 174.990 -0.163 0.000 1.278 66 C CA 0.267 59.198 59.018 -0.146 0.000 2.229 66 C CB 0.607 28.207 27.740 -0.233 0.000 2.815 66 C HN 0.191 nan 8.230 nan 0.000 0.440 67 G N 1.249 109.954 108.800 -0.159 0.000 2.155 67 G HA2 0.057 4.017 3.960 -0.000 0.000 0.130 67 G HA3 0.057 4.017 3.960 -0.000 0.000 0.130 67 G C -0.667 174.161 174.900 -0.120 0.000 1.027 67 G CA 0.261 45.288 45.100 -0.122 0.000 0.705 67 G HN 0.687 nan 8.290 nan 0.000 0.496 68 E N 0.314 120.426 120.200 -0.148 0.000 2.250 68 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 68 E C 0.511 177.092 176.600 -0.031 0.000 1.018 68 E CA -0.704 55.621 56.400 -0.126 0.000 0.873 68 E CB 0.797 30.357 29.700 -0.234 0.000 1.134 68 E HN 0.051 nan 8.360 nan 0.000 0.403 69 D N 1.224 121.614 120.400 -0.017 0.000 2.363 69 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 69 D C 0.397 176.736 176.300 0.066 0.000 1.020 69 D CA 0.373 54.383 54.000 0.017 0.000 0.892 69 D CB 0.163 40.955 40.800 -0.014 0.000 0.900 69 D HN 0.187 nan 8.370 nan 0.000 0.531 70 R N 0.411 120.968 120.500 0.094 0.000 2.389 70 R HA 0.052 4.392 4.340 -0.000 0.000 0.210 70 R C 0.113 176.555 176.300 0.237 0.000 1.157 70 R CA -0.031 56.160 56.100 0.151 0.000 1.169 70 R CB -0.028 30.371 30.300 0.165 0.000 1.004 70 R HN -0.079 nan 8.270 nan 0.000 0.482 71 V N 1.996 122.089 119.914 0.298 0.000 2.408 71 V HA 0.069 4.189 4.120 -0.000 0.000 0.267 71 V C 0.089 176.493 176.094 0.517 0.000 1.047 71 V CA -0.086 62.483 62.300 0.447 0.000 0.937 71 V CB 0.851 32.984 31.823 0.516 0.000 0.999 71 V HN 0.192 nan 8.190 nan 0.000 0.472 72 D N 3.838 124.494 120.400 0.426 0.000 2.414 72 D HA 0.472 5.112 4.640 -0.000 0.000 0.241 72 D C -0.119 176.286 176.300 0.175 0.000 1.008 72 D CA -0.767 53.424 54.000 0.319 0.000 1.001 72 D CB 1.878 42.776 40.800 0.164 0.000 1.277 72 D HN 0.332 nan 8.370 nan 0.000 0.538 73 R N 0.226 120.642 120.500 -0.140 0.000 2.532 73 R HA 0.203 4.543 4.340 -0.000 0.000 0.272 73 R C 0.315 176.408 176.300 -0.345 0.000 1.032 73 R CA -0.246 55.482 56.100 -0.620 0.000 1.089 73 R CB 0.895 30.763 30.300 -0.720 0.000 1.098 73 R HN 0.286 nan 8.270 nan 0.000 0.526 74 Q N 0.335 119.891 119.800 -0.407 0.000 2.126 74 Q HA 0.248 4.588 4.340 -0.000 0.000 0.233 74 Q C -0.113 175.751 176.000 -0.228 0.000 0.788 74 Q CA 0.385 56.045 55.803 -0.238 0.000 0.968 74 Q CB 2.027 30.658 28.738 -0.178 0.000 1.163 74 Q HN 0.955 nan 8.270 nan 0.000 0.471 75 G N -0.227 108.387 108.800 -0.311 0.000 2.368 75 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.269 75 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.269 75 G C -1.160 173.569 174.900 -0.286 0.000 1.291 75 G CA -0.647 44.314 45.100 -0.233 0.000 0.903 75 G HN -0.121 nan 8.290 nan 0.000 0.483 76 T N 1.596 116.027 114.554 -0.206 0.000 2.848 76 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 76 T C 1.483 176.035 174.700 -0.247 0.000 0.919 76 T CA 1.684 63.649 62.100 -0.224 0.000 1.071 76 T CB 0.104 68.885 68.868 -0.144 0.000 0.912 76 T HN 2.354 nan 8.240 nan 0.000 0.570 77 G N 3.682 112.294 108.800 -0.314 0.000 2.284 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.230 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.230 77 G C 0.206 174.963 174.900 -0.238 0.000 1.021 77 G CA -0.532 44.439 45.100 -0.214 0.000 0.619 77 G HN 0.689 nan 8.290 nan 0.000 0.510 78 I N 0.677 121.035 120.570 -0.353 0.000 2.396 78 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 78 I C 0.040 175.782 176.117 -0.624 0.000 1.056 78 I CA -0.368 60.724 61.300 -0.346 0.000 1.365 78 I CB 0.367 38.222 38.000 -0.240 0.000 1.407 78 I HN 0.153 nan 8.210 nan 0.000 0.509 79 W N 5.625 126.682 121.300 -0.405 0.000 2.632 79 W HA 0.553 5.213 4.660 -0.000 0.000 0.328 79 W C -0.117 176.187 176.519 -0.357 0.000 1.044 79 W CA -0.399 56.641 57.345 -0.509 0.000 1.225 79 W CB 1.341 30.211 29.460 -0.985 0.000 1.396 79 W HN 0.385 nan 8.180 nan 0.000 0.499 80 Q N 2.463 122.325 119.800 0.104 0.000 2.372 80 Q HA 0.539 4.879 4.340 -0.000 0.000 0.273 80 Q C -1.130 175.080 176.000 0.350 0.000 1.078 80 Q CA -0.687 55.247 55.803 0.219 0.000 0.806 80 Q CB 2.637 31.434 28.738 0.099 0.000 1.332 80 Q HN 0.675 nan 8.270 nan 0.000 0.435 81 C N 1.559 121.099 119.300 0.400 0.000 2.370 81 C HA 0.549 5.009 4.460 -0.000 0.000 0.354 81 C C 1.268 176.416 174.990 0.264 0.000 1.218 81 C CA -0.002 59.240 59.018 0.373 0.000 2.154 81 C CB 0.544 28.532 27.740 0.413 0.000 2.391 81 C HN 0.906 nan 8.230 nan 0.000 0.540 82 S N 2.932 118.774 115.700 0.238 0.000 2.574 82 S HA 0.120 4.590 4.470 -0.000 0.000 0.242 82 S C 0.255 174.976 174.600 0.202 0.000 0.982 82 S CA -0.211 58.097 58.200 0.180 0.000 0.977 82 S CB -0.284 63.003 63.200 0.144 0.000 0.814 82 S HN 0.911 nan 8.310 nan 0.000 0.464 83 Y N 1.322 121.679 120.300 0.095 0.000 2.612 83 Y HA 0.345 4.895 4.550 -0.000 0.000 0.221 83 Y C 1.871 177.808 175.900 0.062 0.000 0.991 83 Y CA -0.006 58.133 58.100 0.067 0.000 1.165 83 Y CB -0.361 38.133 38.460 0.057 0.000 1.043 83 Y HN 0.351 nan 8.280 nan 0.000 0.474 84 C N 2.583 121.772 119.300 -0.186 0.000 2.435 84 C HA 0.283 4.743 4.460 -0.000 0.000 0.326 84 C C -0.397 174.618 174.990 0.042 0.000 1.328 84 C CA -0.136 58.767 59.018 -0.191 0.000 1.741 84 C CB -3.077 24.561 27.740 -0.170 0.000 1.998 84 C HN 0.726 nan 8.230 nan 0.000 0.585 85 D N 1.039 121.501 120.400 0.103 0.000 2.829 85 D HA -0.270 4.370 4.640 -0.000 0.000 0.219 85 D C -0.371 176.067 176.300 0.230 0.000 1.239 85 D CA 0.815 54.910 54.000 0.158 0.000 0.685 85 D CB -0.939 39.917 40.800 0.092 0.000 0.950 85 D HN 0.752 nan 8.370 nan 0.000 0.398 86 Y N 1.404 121.786 120.300 0.137 0.000 2.640 86 Y HA 0.149 4.699 4.550 0.000 0.000 0.355 86 Y C 0.515 176.593 175.900 0.297 0.000 1.088 86 Y CA -0.673 57.511 58.100 0.140 0.000 1.443 86 Y CB 0.314 38.797 38.460 0.037 0.000 1.224 86 Y HN -0.046 nan 8.280 nan 0.000 0.516 87 K N 8.508 128.957 120.400 0.082 0.000 2.273 87 K HA 0.242 4.562 4.320 -0.000 0.000 0.287 87 K C -0.970 175.602 176.600 -0.046 0.000 1.089 87 K CA -0.231 56.093 56.287 0.062 0.000 0.909 87 K CB -0.139 32.379 32.500 0.031 0.000 1.123 87 K HN 0.647 nan 8.250 nan 0.000 0.473 88 F N 0.129 119.892 119.950 -0.312 0.000 2.697 88 F HA 0.594 5.121 4.527 -0.000 0.000 0.386 88 F C 0.059 175.820 175.800 -0.065 0.000 1.154 88 F CA -1.181 56.626 58.000 -0.321 0.000 1.108 88 F CB 0.595 39.264 39.000 -0.551 0.000 1.429 88 F HN 0.248 nan 8.300 nan 0.000 0.509 89 T N -1.487 113.085 114.554 0.029 0.000 2.944 89 T HA 0.861 5.211 4.350 -0.000 0.000 0.284 89 T C -0.236 174.439 174.700 -0.042 0.000 1.010 89 T CA -0.260 61.829 62.100 -0.018 0.000 1.025 89 T CB 1.263 70.150 68.868 0.031 0.000 1.079 89 T HN 1.504 nan 8.240 nan 0.000 0.516 90 G N -0.989 107.834 108.800 0.038 0.000 2.328 90 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 90 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 90 G C -0.249 174.697 174.900 0.076 0.000 1.413 90 G CA -0.498 44.592 45.100 -0.017 0.000 0.817 90 G HN 0.968 nan 8.290 nan 0.000 0.546 91 G N 0.171 108.968 108.800 -0.005 0.000 2.272 91 G HA2 0.437 4.397 3.960 -0.000 0.000 0.247 91 G HA3 0.437 4.397 3.960 -0.000 0.000 0.247 91 G C 1.343 176.310 174.900 0.112 0.000 1.272 91 G CA 1.122 46.233 45.100 0.017 0.000 0.921 91 G HN 1.321 nan 8.290 nan 0.000 0.495 92 S N 1.949 117.584 115.700 -0.109 0.000 2.490 92 S HA -0.299 4.171 4.470 -0.000 0.000 0.291 92 S C 1.640 176.000 174.600 -0.400 0.000 1.182 92 S CA 2.684 60.623 58.200 -0.435 0.000 1.215 92 S CB -0.382 62.275 63.200 -0.904 0.000 1.176 92 S HN 0.766 nan 8.310 nan 0.000 0.440 93 Y N -0.787 119.637 120.300 0.207 0.000 2.526 93 Y HA 0.436 4.986 4.550 -0.000 0.000 0.265 93 Y C 0.770 176.901 175.900 0.384 0.000 1.092 93 Y CA -0.355 57.901 58.100 0.261 0.000 1.277 93 Y CB 0.406 38.940 38.460 0.124 0.000 1.228 93 Y HN -0.017 nan 8.280 nan 0.000 0.507 94 K N 3.734 124.309 120.400 0.291 0.000 2.265 94 K HA 0.209 4.529 4.320 -0.000 0.000 0.267 94 K C -2.113 174.306 176.600 -0.303 0.000 0.994 94 K CA -2.239 54.052 56.287 0.006 0.000 0.860 94 K CB 1.348 33.862 32.500 0.022 0.000 1.099 94 K HN -0.157 nan 8.250 nan 0.000 0.448 95 P HA -0.209 nan 4.420 nan 0.000 0.216 95 P C -0.658 176.285 177.300 -0.594 0.000 1.157 95 P CA 1.492 63.776 63.100 -1.359 0.000 0.880 95 P CB 0.267 31.112 31.700 -1.424 0.000 0.791 96 E N -0.182 119.815 120.200 -0.338 0.000 2.182 96 E HA 0.258 4.608 4.350 -0.000 0.000 0.258 96 E C -0.166 176.377 176.600 -0.096 0.000 0.879 96 E CA -0.482 55.826 56.400 -0.154 0.000 0.754 96 E CB 1.275 30.921 29.700 -0.091 0.000 1.162 96 E HN 0.114 nan 8.360 nan 0.000 0.419 97 T N -0.177 114.339 114.554 -0.064 0.000 2.913 97 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 97 T C -1.947 172.743 174.700 -0.017 0.000 1.008 97 T CA -1.909 60.173 62.100 -0.030 0.000 1.067 97 T CB 1.418 70.276 68.868 -0.018 0.000 0.996 97 T HN 0.072 nan 8.240 nan 0.000 0.513 98 P HA 0.097 nan 4.420 nan 0.000 0.231 98 P C 1.421 178.720 177.300 -0.001 0.000 1.158 98 P CA 0.566 63.665 63.100 -0.003 0.000 0.763 98 P CB -0.192 31.510 31.700 0.002 0.000 0.805 99 G N -0.891 107.908 108.800 -0.001 0.000 2.595 99 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.213 99 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.213 99 G C 1.490 176.391 174.900 0.001 0.000 1.141 99 G CA 0.459 45.560 45.100 0.001 0.000 0.806 99 G HN 0.338 nan 8.290 nan 0.000 0.530 100 G N 0.059 108.858 108.800 -0.002 0.000 2.985 100 G HA2 0.107 4.067 3.960 -0.000 0.000 0.209 100 G HA3 0.107 4.067 3.960 -0.000 0.000 0.209 100 G C 1.407 176.311 174.900 0.006 0.000 1.165 100 G CA 0.121 45.222 45.100 0.002 0.000 0.776 100 G HN 0.404 nan 8.290 nan 0.000 0.541 101 K N -0.211 120.190 120.400 0.001 0.000 2.355 101 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 101 K C 1.908 178.510 176.600 0.004 0.000 1.039 101 K CA 0.330 56.619 56.287 0.002 0.000 1.075 101 K CB 0.528 33.027 32.500 -0.002 0.000 0.870 101 K HN 0.138 nan 8.250 nan 0.000 0.540 102 T N 0.464 115.020 114.554 0.004 0.000 3.055 102 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 102 T C 1.751 176.454 174.700 0.006 0.000 1.111 102 T CA 0.625 62.727 62.100 0.004 0.000 1.118 102 T CB 0.081 68.951 68.868 0.004 0.000 0.909 102 T HN -0.068 nan 8.240 nan 0.000 0.501 103 V N 1.286 121.205 119.914 0.008 0.000 2.970 103 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 103 V C 2.342 178.442 176.094 0.010 0.000 1.100 103 V CA 1.065 63.371 62.300 0.010 0.000 1.122 103 V CB -0.776 31.056 31.823 0.015 0.000 0.721 103 V HN 0.397 nan 8.190 nan 0.000 0.483 104 R N 0.217 120.722 120.500 0.008 0.000 2.140 104 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 104 R C 2.513 178.815 176.300 0.003 0.000 1.059 104 R CA 0.527 56.630 56.100 0.006 0.000 1.000 104 R CB -0.186 30.117 30.300 0.005 0.000 0.910 104 R HN 0.465 nan 8.270 nan 0.000 0.455 105 R N 0.583 121.085 120.500 0.003 0.000 2.092 105 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 105 R C 1.039 177.340 176.300 0.002 0.000 1.119 105 R CA 1.375 57.476 56.100 0.002 0.000 0.970 105 R CB -0.039 30.263 30.300 0.002 0.000 0.864 105 R HN 0.162 nan 8.270 nan 0.000 0.440 106 S N 0.000 115.702 115.700 0.003 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.202 58.200 0.003 0.000 1.107 106 S CB 0.000 63.202 63.200 0.003 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517