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 1fee_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKHEFSVDMT CGGCAEAVSR VLNKLGGVKY DIDLPNKKVC IESEHSMDTL DATA SEQUENCE LATLKKTGKT VSYLGLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.169 177.300 -0.219 0.000 1.155 2 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 2 P CB 0.000 31.547 31.700 -0.256 0.000 0.726 3 K N 1.706 121.990 120.400 -0.193 0.000 2.334 3 K HA 0.311 4.631 4.320 0.000 0.000 0.265 3 K C -0.388 176.139 176.600 -0.122 0.000 1.039 3 K CA -0.553 55.677 56.287 -0.095 0.000 0.920 3 K CB 0.308 32.793 32.500 -0.026 0.000 1.160 3 K HN 0.415 nan 8.250 nan 0.000 0.451 4 H N 2.383 121.537 119.070 0.141 0.000 2.582 4 H HA 0.073 4.629 4.556 0.000 0.000 0.345 4 H C -0.582 174.764 175.328 0.029 0.000 1.104 4 H CA 0.096 56.213 56.048 0.116 0.000 1.390 4 H CB 1.475 31.432 29.762 0.326 0.000 1.461 4 H HN 0.649 nan 8.280 nan 0.000 0.551 5 E N 2.920 123.021 120.200 -0.166 0.000 2.187 5 E HA 0.374 4.724 4.350 0.000 0.000 0.268 5 E C -1.392 174.980 176.600 -0.381 0.000 0.896 5 E CA -0.549 55.767 56.400 -0.140 0.000 0.766 5 E CB 0.873 30.482 29.700 -0.152 0.000 1.142 5 E HN 0.266 nan 8.360 nan 0.000 0.408 6 F N 1.486 121.452 119.950 0.026 0.000 2.563 6 F HA 0.351 4.878 4.527 0.000 0.000 0.316 6 F C 0.273 176.082 175.800 0.016 0.000 1.076 6 F CA -0.920 57.105 58.000 0.042 0.000 0.921 6 F CB 2.242 41.297 39.000 0.091 0.000 1.209 6 F HN 0.261 nan 8.300 nan 0.000 0.462 7 S N 1.760 117.581 115.700 0.200 0.000 2.438 7 S HA 0.730 5.200 4.470 0.000 0.000 0.293 7 S C -1.188 173.487 174.600 0.125 0.000 1.141 7 S CA -0.396 57.874 58.200 0.116 0.000 1.080 7 S CB 0.379 63.619 63.200 0.067 0.000 0.978 7 S HN 0.419 nan 8.310 nan 0.000 0.479 8 V N 4.992 124.958 119.914 0.086 0.000 2.483 8 V HA 0.317 4.437 4.120 0.000 0.000 0.297 8 V C -0.356 175.757 176.094 0.031 0.000 1.027 8 V CA -0.994 61.337 62.300 0.051 0.000 0.855 8 V CB 1.810 33.647 31.823 0.023 0.000 0.995 8 V HN 0.860 nan 8.190 nan 0.000 0.424 9 D N 5.691 126.105 120.400 0.023 0.000 2.441 9 D HA 0.244 4.885 4.640 0.000 0.000 0.243 9 D C -0.227 176.078 176.300 0.009 0.000 1.257 9 D CA 0.334 54.344 54.000 0.016 0.000 1.027 9 D CB 0.163 40.971 40.800 0.014 0.000 1.084 9 D HN 0.417 nan 8.370 nan 0.000 0.514 10 M N 1.338 120.945 119.600 0.010 0.000 2.364 10 M HA 0.240 4.721 4.480 0.000 0.000 0.334 10 M C 0.892 177.197 176.300 0.008 0.000 1.107 10 M CA -0.558 54.746 55.300 0.006 0.000 0.988 10 M CB 2.181 34.786 32.600 0.008 0.000 1.673 10 M HN 0.106 nan 8.290 nan 0.000 0.441 11 T N -2.486 112.072 114.554 0.006 0.000 3.170 11 T HA 0.392 4.742 4.350 0.000 0.000 0.288 11 T C -0.027 174.676 174.700 0.006 0.000 0.992 11 T CA -0.471 61.633 62.100 0.006 0.000 0.909 11 T CB -0.465 68.406 68.868 0.005 0.000 1.133 11 T HN 0.880 nan 8.240 nan 0.000 0.530 12 C N -1.731 117.573 119.300 0.006 0.000 3.306 12 C HA 0.859 5.319 4.460 0.000 0.000 0.335 12 C C 1.978 176.973 174.990 0.008 0.000 1.382 12 C CA -0.194 58.828 59.018 0.007 0.000 1.254 12 C CB 1.004 28.747 27.740 0.005 0.000 1.555 12 C HN 0.269 nan 8.230 nan 0.000 0.463 13 G N 0.725 109.531 108.800 0.010 0.000 2.450 13 G HA2 0.170 4.130 3.960 0.000 0.000 0.220 13 G HA3 0.170 4.130 3.960 0.000 0.000 0.220 13 G C 1.418 176.324 174.900 0.010 0.000 1.130 13 G CA 1.458 46.565 45.100 0.012 0.000 0.760 13 G HN 1.701 nan 8.290 nan 0.000 0.557 14 G N 0.002 108.805 108.800 0.006 0.000 2.422 14 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 14 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 14 G C 1.818 176.717 174.900 -0.001 0.000 1.140 14 G CA 1.218 46.319 45.100 0.003 0.000 0.775 14 G HN 0.446 nan 8.290 nan 0.000 0.545 15 C N 0.752 120.052 119.300 -0.001 0.000 2.429 15 C HA 0.176 4.636 4.460 0.000 0.000 0.277 15 C C 3.526 178.512 174.990 -0.008 0.000 1.262 15 C CA 0.942 59.956 59.018 -0.006 0.000 1.733 15 C CB -0.840 26.899 27.740 -0.003 0.000 2.010 15 C HN 0.565 nan 8.230 nan 0.000 0.483 16 A N 0.117 122.939 122.820 0.003 0.000 1.898 16 A HA -0.212 4.108 4.320 0.000 0.000 0.216 16 A C 2.137 179.726 177.584 0.008 0.000 1.181 16 A CA 1.797 53.840 52.037 0.009 0.000 0.620 16 A CB -0.700 18.316 19.000 0.027 0.000 0.819 16 A HN 0.724 nan 8.150 nan 0.000 0.442 17 E N 0.101 120.308 120.200 0.012 0.000 2.118 17 E HA -0.156 4.194 4.350 0.000 0.000 0.195 17 E C 2.077 178.674 176.600 -0.005 0.000 0.992 17 E CA 1.115 57.524 56.400 0.015 0.000 0.804 17 E CB -0.265 29.443 29.700 0.014 0.000 0.741 17 E HN 0.523 nan 8.360 nan 0.000 0.458 18 A N 0.579 123.388 122.820 -0.018 0.000 1.902 18 A HA -0.129 4.191 4.320 0.000 0.000 0.217 18 A C 2.408 179.954 177.584 -0.063 0.000 1.181 18 A CA 1.462 53.478 52.037 -0.034 0.000 0.623 18 A CB -0.640 18.341 19.000 -0.032 0.000 0.818 18 A HN 0.232 nan 8.150 nan 0.000 0.443 19 V N -0.429 119.440 119.914 -0.075 0.000 2.343 19 V HA -0.208 3.912 4.120 0.000 0.000 0.247 19 V C 2.812 178.785 176.094 -0.202 0.000 1.051 19 V CA 2.279 64.498 62.300 -0.134 0.000 1.036 19 V CB -0.757 30.994 31.823 -0.122 0.000 0.654 19 V HN 0.672 nan 8.190 nan 0.000 0.451 20 S N -0.371 115.248 115.700 -0.135 0.000 2.368 20 S HA -0.269 4.201 4.470 0.000 0.000 0.225 20 S C 2.219 176.776 174.600 -0.073 0.000 1.030 20 S CA 2.047 60.177 58.200 -0.116 0.000 0.999 20 S CB -0.308 62.958 63.200 0.110 0.000 0.844 20 S HN 0.566 nan 8.310 nan 0.000 0.459 21 R N 0.470 120.943 120.500 -0.044 0.000 2.073 21 R HA -0.076 4.264 4.340 0.000 0.000 0.234 21 R C 2.301 178.566 176.300 -0.058 0.000 1.134 21 R CA 1.918 58.001 56.100 -0.027 0.000 0.952 21 R CB -0.506 29.781 30.300 -0.021 0.000 0.850 21 R HN 0.495 nan 8.270 nan 0.000 0.433 22 V N -1.155 118.701 119.914 -0.097 0.000 2.515 22 V HA -0.110 4.010 4.120 0.000 0.000 0.250 22 V C 2.097 178.107 176.094 -0.140 0.000 1.058 22 V CA 1.403 63.637 62.300 -0.110 0.000 1.064 22 V CB -0.576 31.174 31.823 -0.121 0.000 0.675 22 V HN 0.249 nan 8.190 nan 0.000 0.461 23 L N 0.649 121.746 121.223 -0.209 0.000 2.109 23 L HA -0.074 4.266 4.340 0.000 0.000 0.207 23 L C 2.628 179.454 176.870 -0.073 0.000 1.086 23 L CA 2.058 56.756 54.840 -0.237 0.000 0.760 23 L CB -0.816 40.905 42.059 -0.563 0.000 0.910 23 L HN 0.425 nan 8.230 nan 0.000 0.437 24 N N -0.049 118.644 118.700 -0.011 0.000 2.188 24 N HA -0.209 4.531 4.740 0.000 0.000 0.184 24 N C 1.828 177.358 175.510 0.034 0.000 1.018 24 N CA 0.741 53.839 53.050 0.080 0.000 0.858 24 N CB 0.059 38.605 38.487 0.097 0.000 0.989 24 N HN 0.264 nan 8.380 nan 0.000 0.426 25 K N 1.125 121.520 120.400 -0.008 0.000 2.097 25 K HA -0.121 4.199 4.320 0.000 0.000 0.205 25 K C 2.067 178.653 176.600 -0.025 0.000 1.050 25 K CA 0.717 56.994 56.287 -0.016 0.000 0.938 25 K CB -0.054 32.425 32.500 -0.035 0.000 0.718 25 K HN 0.033 nan 8.250 nan 0.000 0.442 26 L N 0.471 121.659 121.223 -0.057 0.000 2.046 26 L HA 0.029 4.369 4.340 0.000 0.000 0.208 26 L C 0.702 177.569 176.870 -0.006 0.000 1.077 26 L CA 2.142 56.920 54.840 -0.103 0.000 0.747 26 L CB -0.782 41.155 42.059 -0.203 0.000 0.896 26 L HN 0.454 nan 8.230 nan 0.000 0.432 27 G N -2.151 106.686 108.800 0.063 0.000 2.787 27 G HA2 0.253 4.213 3.960 0.000 0.000 0.685 27 G HA3 0.253 4.213 3.960 0.000 0.000 0.685 27 G C 0.637 175.688 174.900 0.253 0.000 1.437 27 G CA -0.430 44.751 45.100 0.136 0.000 0.872 27 G HN 1.523 nan 8.290 nan 0.000 0.566 28 G N -2.344 106.564 108.800 0.178 0.000 2.295 28 G HA2 0.285 4.246 3.960 0.000 0.000 0.287 28 G HA3 0.285 4.246 3.960 0.000 0.000 0.287 28 G C 0.730 175.732 174.900 0.170 0.000 1.055 28 G CA 1.353 46.535 45.100 0.137 0.000 0.922 28 G HN 2.513 nan 8.290 nan 0.000 0.503 29 V N -3.727 116.306 119.914 0.199 0.000 2.876 29 V HA 0.909 5.030 4.120 0.000 0.000 0.312 29 V C -0.269 175.952 176.094 0.212 0.000 1.085 29 V CA -1.362 61.086 62.300 0.246 0.000 0.945 29 V CB 2.246 34.261 31.823 0.320 0.000 1.017 29 V HN 0.495 nan 8.190 nan 0.000 0.428 30 K N 3.435 123.942 120.400 0.179 0.000 2.413 30 K HA 0.690 5.010 4.320 0.000 0.000 0.257 30 K C -1.638 175.039 176.600 0.128 0.000 0.946 30 K CA -0.576 55.740 56.287 0.048 0.000 0.823 30 K CB 1.633 34.150 32.500 0.028 0.000 1.109 30 K HN 0.975 nan 8.250 nan 0.000 0.427 31 Y N 0.472 120.805 120.300 0.056 0.000 2.655 31 Y HA 0.550 5.100 4.550 0.000 0.000 0.336 31 Y C -1.649 174.280 175.900 0.048 0.000 1.154 31 Y CA -1.312 56.826 58.100 0.063 0.000 1.055 31 Y CB 1.330 39.827 38.460 0.063 0.000 1.295 31 Y HN 0.535 nan 8.280 nan 0.000 0.465 32 D N 1.024 121.581 120.400 0.261 0.000 2.857 32 D HA 0.504 5.144 4.640 0.000 0.000 0.227 32 D C -1.424 175.004 176.300 0.213 0.000 1.192 32 D CA -0.342 53.758 54.000 0.166 0.000 0.857 32 D CB 2.787 43.633 40.800 0.077 0.000 1.645 32 D HN 0.717 nan 8.370 nan 0.000 0.482 33 I N 0.883 121.558 120.570 0.174 0.000 2.465 33 I HA 0.203 4.374 4.170 0.000 0.000 0.291 33 I C -0.704 175.463 176.117 0.083 0.000 1.014 33 I CA -0.738 60.640 61.300 0.130 0.000 1.093 33 I CB 2.093 40.169 38.000 0.126 0.000 1.267 33 I HN 0.304 nan 8.210 nan 0.000 0.431 34 D N 6.226 126.667 120.400 0.068 0.000 2.460 34 D HA 0.148 4.788 4.640 0.000 0.000 0.232 34 D C 0.402 176.726 176.300 0.040 0.000 1.079 34 D CA -0.476 53.553 54.000 0.048 0.000 0.864 34 D CB 1.701 42.526 40.800 0.043 0.000 1.048 34 D HN 0.376 nan 8.370 nan 0.000 0.523 35 L N 6.851 128.094 121.223 0.034 0.000 2.005 35 L HA 0.101 4.441 4.340 0.000 0.000 0.207 35 L C -1.023 175.860 176.870 0.022 0.000 1.072 35 L CA 1.722 56.579 54.840 0.027 0.000 0.744 35 L CB -1.222 40.851 42.059 0.024 0.000 0.895 35 L HN 0.308 nan 8.230 nan 0.000 0.433 36 P HA -0.126 nan 4.420 nan 0.000 0.216 36 P C 0.731 178.041 177.300 0.016 0.000 1.150 36 P CA 1.516 64.625 63.100 0.016 0.000 0.843 36 P CB -0.100 31.609 31.700 0.014 0.000 0.787 37 N N -1.174 117.537 118.700 0.019 0.000 2.336 37 N HA 0.043 4.783 4.740 0.000 0.000 0.189 37 N C -0.167 175.358 175.510 0.023 0.000 1.113 37 N CA 0.167 53.228 53.050 0.018 0.000 0.858 37 N CB -0.126 38.371 38.487 0.017 0.000 0.970 37 N HN 0.126 nan 8.380 nan 0.000 0.471 38 K N 0.738 121.154 120.400 0.027 0.000 3.278 38 K HA -0.203 4.118 4.320 0.000 0.000 0.270 38 K C -0.704 175.923 176.600 0.045 0.000 0.955 38 K CA 0.859 57.166 56.287 0.032 0.000 0.723 38 K CB -1.164 31.352 32.500 0.027 0.000 1.382 38 K HN 0.292 nan 8.250 nan 0.000 0.461 39 K N 0.221 120.653 120.400 0.053 0.000 2.426 39 K HA 0.594 4.914 4.320 0.000 0.000 0.251 39 K C -0.712 175.946 176.600 0.097 0.000 0.941 39 K CA -0.981 55.351 56.287 0.074 0.000 0.808 39 K CB 2.716 35.249 32.500 0.055 0.000 1.265 39 K HN -0.078 nan 8.250 nan 0.000 0.432 40 V N 1.858 121.859 119.914 0.145 0.000 2.525 40 V HA 0.294 4.414 4.120 0.000 0.000 0.299 40 V C -0.769 175.479 176.094 0.256 0.000 1.034 40 V CA -0.880 61.520 62.300 0.167 0.000 0.863 40 V CB 1.586 33.472 31.823 0.105 0.000 0.999 40 V HN 0.891 nan 8.190 nan 0.000 0.423 41 C N 6.311 125.748 119.300 0.228 0.000 2.329 41 C HA 0.765 5.225 4.460 0.000 0.000 0.329 41 C C -0.008 175.157 174.990 0.291 0.000 1.275 41 C CA -0.585 58.579 59.018 0.242 0.000 1.726 41 C CB 0.230 28.057 27.740 0.145 0.000 2.291 41 C HN 0.738 nan 8.230 nan 0.000 0.514 42 I N 2.350 123.130 120.570 0.350 0.000 2.647 42 I HA 0.440 4.610 4.170 0.000 0.000 0.295 42 I C -0.548 175.752 176.117 0.305 0.000 1.078 42 I CA -0.387 61.120 61.300 0.345 0.000 1.048 42 I CB 1.927 40.143 38.000 0.359 0.000 1.239 42 I HN 0.598 nan 8.210 nan 0.000 0.421 43 E N 4.352 124.694 120.200 0.236 0.000 2.218 43 E HA 0.631 4.982 4.350 0.000 0.000 0.263 43 E C -1.163 175.542 176.600 0.175 0.000 0.879 43 E CA -0.511 55.991 56.400 0.170 0.000 0.762 43 E CB 2.250 32.007 29.700 0.095 0.000 1.166 43 E HN 0.714 nan 8.360 nan 0.000 0.415 44 S N 1.479 117.286 115.700 0.179 0.000 2.636 44 S HA 0.209 4.679 4.470 0.000 0.000 0.266 44 S C 0.068 174.702 174.600 0.057 0.000 1.147 44 S CA -0.816 57.457 58.200 0.121 0.000 0.815 44 S CB 1.443 64.772 63.200 0.216 0.000 1.119 44 S HN 0.366 nan 8.310 nan 0.000 0.470 45 E N 0.350 120.489 120.200 -0.101 0.000 2.481 45 E HA 0.168 4.518 4.350 0.000 0.000 0.195 45 E C 0.052 176.579 176.600 -0.122 0.000 1.047 45 E CA 0.391 56.719 56.400 -0.119 0.000 0.867 45 E CB -0.143 29.452 29.700 -0.176 0.000 0.858 45 E HN 0.588 nan 8.360 nan 0.000 0.513 46 H N 0.002 119.115 119.070 0.071 0.000 2.707 46 H HA 0.121 4.677 4.556 0.000 0.000 0.359 46 H C 0.589 175.943 175.328 0.044 0.000 1.113 46 H CA 0.294 56.369 56.048 0.045 0.000 1.422 46 H CB 0.806 30.586 29.762 0.030 0.000 1.443 46 H HN 0.113 nan 8.280 nan 0.000 0.591 47 S N 2.345 118.129 115.700 0.140 0.000 2.593 47 S HA -0.010 4.460 4.470 0.000 0.000 0.269 47 S C 1.598 176.173 174.600 -0.042 0.000 1.334 47 S CA -0.793 57.434 58.200 0.044 0.000 1.015 47 S CB 0.934 64.145 63.200 0.019 0.000 0.912 47 S HN 0.736 nan 8.310 nan 0.000 0.541 48 M N 0.757 120.253 119.600 -0.174 0.000 2.149 48 M HA -0.165 4.315 4.480 0.000 0.000 0.261 48 M C 0.861 177.064 176.300 -0.162 0.000 1.064 48 M CA 1.966 57.062 55.300 -0.339 0.000 1.102 48 M CB -1.221 31.055 32.600 -0.542 0.000 1.369 48 M HN 0.769 nan 8.290 nan 0.000 0.408 49 D N -0.202 120.125 120.400 -0.121 0.000 2.144 49 D HA -0.122 4.518 4.640 0.000 0.000 0.199 49 D C 1.807 178.068 176.300 -0.066 0.000 0.984 49 D CA 1.836 55.787 54.000 -0.081 0.000 0.834 49 D CB -0.283 40.480 40.800 -0.062 0.000 0.955 49 D HN 0.404 nan 8.370 nan 0.000 0.465 50 T N 1.427 115.947 114.554 -0.056 0.000 2.746 50 T HA -0.062 4.288 4.350 0.000 0.000 0.267 50 T C 2.264 176.891 174.700 -0.121 0.000 1.039 50 T CA 0.521 62.576 62.100 -0.075 0.000 1.142 50 T CB -0.189 68.652 68.868 -0.045 0.000 0.866 50 T HN 0.115 nan 8.240 nan 0.000 0.444 51 L N 0.298 121.460 121.223 -0.102 0.000 2.046 51 L HA -0.047 4.293 4.340 0.000 0.000 0.208 51 L C 2.465 179.166 176.870 -0.281 0.000 1.077 51 L CA 0.799 55.531 54.840 -0.179 0.000 0.747 51 L CB -0.580 41.432 42.059 -0.077 0.000 0.896 51 L HN 0.221 nan 8.230 nan 0.000 0.432 52 L N 0.322 121.463 121.223 -0.136 0.000 2.017 52 L HA -0.161 4.180 4.340 0.000 0.000 0.208 52 L C 2.651 179.455 176.870 -0.110 0.000 1.073 52 L CA 2.057 56.849 54.840 -0.081 0.000 0.745 52 L CB -0.698 41.397 42.059 0.061 0.000 0.894 52 L HN 0.150 nan 8.230 nan 0.000 0.432 53 A N -1.752 121.011 122.820 -0.096 0.000 1.902 53 A HA -0.201 4.119 4.320 0.000 0.000 0.217 53 A C 2.265 179.781 177.584 -0.113 0.000 1.181 53 A CA 2.265 54.250 52.037 -0.087 0.000 0.623 53 A CB -1.205 17.751 19.000 -0.074 0.000 0.818 53 A HN 0.515 nan 8.150 nan 0.000 0.443 54 T N 0.494 114.957 114.554 -0.152 0.000 2.708 54 T HA -0.099 4.251 4.350 0.000 0.000 0.266 54 T C 1.802 176.397 174.700 -0.176 0.000 1.037 54 T CA 1.558 63.557 62.100 -0.168 0.000 1.146 54 T CB -0.373 68.370 68.868 -0.208 0.000 0.865 54 T HN 0.376 nan 8.240 nan 0.000 0.435 55 L N 0.255 121.342 121.223 -0.226 0.000 2.093 55 L HA -0.023 4.317 4.340 0.000 0.000 0.208 55 L C 2.608 179.399 176.870 -0.133 0.000 1.085 55 L CA 1.249 55.958 54.840 -0.218 0.000 0.755 55 L CB -0.402 41.460 42.059 -0.329 0.000 0.904 55 L HN 0.183 nan 8.230 nan 0.000 0.435 56 K N 0.173 120.510 120.400 -0.105 0.000 2.283 56 K HA -0.127 4.193 4.320 0.000 0.000 0.202 56 K C 1.958 178.524 176.600 -0.057 0.000 1.048 56 K CA 0.839 57.090 56.287 -0.061 0.000 0.948 56 K CB 0.033 32.509 32.500 -0.040 0.000 0.742 56 K HN 0.248 nan 8.250 nan 0.000 0.458 57 K N 0.322 120.680 120.400 -0.070 0.000 2.362 57 K HA -0.089 4.231 4.320 0.000 0.000 0.200 57 K C 1.955 178.522 176.600 -0.055 0.000 1.046 57 K CA 1.551 57.803 56.287 -0.059 0.000 0.952 57 K CB -0.073 32.387 32.500 -0.067 0.000 0.753 57 K HN 0.291 nan 8.250 nan 0.000 0.466 58 T N -2.752 111.765 114.554 -0.063 0.000 3.035 58 T HA 0.022 4.372 4.350 0.000 0.000 0.268 58 T C 1.512 176.188 174.700 -0.040 0.000 1.109 58 T CA 0.882 62.949 62.100 -0.055 0.000 1.119 58 T CB -0.028 68.801 68.868 -0.066 0.000 0.900 58 T HN 0.356 nan 8.240 nan 0.000 0.503 59 G N 1.082 109.861 108.800 -0.035 0.000 2.176 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 59 G C -0.003 174.885 174.900 -0.020 0.000 0.979 59 G CA 0.152 45.237 45.100 -0.025 0.000 0.641 59 G HN 0.678 nan 8.290 nan 0.000 0.530 60 K N 0.602 120.988 120.400 -0.024 0.000 2.087 60 K HA 0.524 4.844 4.320 0.000 0.000 0.255 60 K C 0.102 176.697 176.600 -0.008 0.000 0.988 60 K CA -0.307 55.970 56.287 -0.016 0.000 0.915 60 K CB 0.822 33.309 32.500 -0.022 0.000 1.043 60 K HN 0.062 nan 8.250 nan 0.000 0.457 61 T N 1.765 116.321 114.554 0.003 0.000 2.779 61 T HA 0.215 4.565 4.350 0.000 0.000 0.296 61 T C -0.237 174.480 174.700 0.029 0.000 0.938 61 T CA -0.412 61.697 62.100 0.015 0.000 1.119 61 T CB 0.286 69.164 68.868 0.017 0.000 0.891 61 T HN 0.163 nan 8.240 nan 0.000 0.526 62 V N 3.354 123.294 119.914 0.043 0.000 2.735 62 V HA 0.821 4.941 4.120 0.000 0.000 0.310 62 V C -0.227 175.943 176.094 0.126 0.000 1.061 62 V CA -0.917 61.433 62.300 0.084 0.000 0.913 62 V CB 2.282 34.143 31.823 0.062 0.000 1.005 62 V HN 1.028 nan 8.190 nan 0.000 0.428 63 S N 2.823 118.634 115.700 0.184 0.000 2.541 63 S HA 0.657 5.127 4.470 0.000 0.000 0.271 63 S C -1.450 173.296 174.600 0.243 0.000 1.133 63 S CA -0.684 57.625 58.200 0.181 0.000 0.876 63 S CB 1.607 64.867 63.200 0.100 0.000 1.105 63 S HN 0.692 nan 8.310 nan 0.000 0.470 64 Y N 2.620 122.945 120.300 0.040 0.000 2.316 64 Y HA 0.518 5.068 4.550 0.000 0.000 0.331 64 Y C 0.542 176.358 175.900 -0.141 0.000 1.083 64 Y CA -0.761 57.241 58.100 -0.162 0.000 1.206 64 Y CB 0.743 39.095 38.460 -0.181 0.000 1.195 64 Y HN 0.772 nan 8.280 nan 0.000 0.497 65 L N 4.635 125.450 121.223 -0.681 0.000 2.470 65 L HA 0.436 4.776 4.340 0.000 0.000 0.219 65 L C 1.101 177.599 176.870 -0.620 0.000 1.071 65 L CA 0.616 55.170 54.840 -0.478 0.000 0.850 65 L CB -0.082 41.800 42.059 -0.294 0.000 1.040 65 L HN 0.920 nan 8.230 nan 0.000 0.475 66 G N 0.582 108.675 108.800 -1.179 0.000 2.302 66 G HA2 0.161 4.121 3.960 0.000 0.000 0.264 66 G HA3 0.161 4.121 3.960 0.000 0.000 0.264 66 G C -1.868 172.740 174.900 -0.488 0.000 1.335 66 G CA -0.372 44.293 45.100 -0.726 0.000 0.982 66 G HN 0.052 nan 8.290 nan 0.000 0.473 67 L N -3.552 117.559 121.223 -0.187 0.000 2.518 67 L HA 0.999 5.339 4.340 0.000 0.000 0.257 67 L C -0.895 175.917 176.870 -0.095 0.000 0.980 67 L CA -1.203 53.565 54.840 -0.121 0.000 0.837 67 L CB 2.222 44.231 42.059 -0.083 0.000 1.410 67 L HN 0.601 nan 8.230 nan 0.000 0.410 68 E N 0.000 120.146 120.200 -0.089 0.000 2.725 68 E HA 0.000 4.350 4.350 0.000 0.000 0.291 68 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 68 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440