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 3i3t_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.230 176.300 -0.117 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.081 0.000 0.000 2 Q N 3.814 123.518 119.800 -0.159 0.000 2.333 2 Q HA 0.830 5.170 4.340 -0.001 0.000 0.265 2 Q C -1.008 174.750 176.000 -0.402 0.000 0.989 2 Q CA -0.819 54.820 55.803 -0.273 0.000 0.842 2 Q CB 2.164 30.727 28.738 -0.293 0.000 1.262 2 Q HN 0.759 nan 8.270 nan 0.000 0.451 3 I N -1.486 118.837 120.570 -0.412 0.000 2.863 3 I HA 0.721 4.890 4.170 -0.001 0.000 0.311 3 I C -1.299 174.499 176.117 -0.532 0.000 1.026 3 I CA -1.358 59.697 61.300 -0.409 0.000 1.077 3 I CB 1.478 39.362 38.000 -0.194 0.000 1.262 3 I HN 0.417 nan 8.210 nan 0.000 0.461 4 F N 2.496 122.429 119.950 -0.028 0.000 2.532 4 F HA 0.676 5.202 4.527 -0.001 0.000 0.321 4 F C -0.300 175.467 175.800 -0.056 0.000 1.089 4 F CA -0.885 57.094 58.000 -0.035 0.000 0.926 4 F CB 2.182 41.163 39.000 -0.032 0.000 1.168 4 F HN 0.117 nan 8.300 nan 0.000 0.459 5 V N 2.847 122.848 119.914 0.144 0.000 2.444 5 V HA 0.347 4.466 4.120 -0.001 0.000 0.294 5 V C -0.344 175.771 176.094 0.035 0.000 1.022 5 V CA -1.214 61.114 62.300 0.047 0.000 0.850 5 V CB 1.741 33.581 31.823 0.028 0.000 0.992 5 V HN 0.612 nan 8.190 nan 0.000 0.426 6 K N 3.273 123.661 120.400 -0.020 0.000 2.248 6 K HA 0.503 4.822 4.320 -0.001 0.000 0.281 6 K C 0.430 177.055 176.600 0.041 0.000 1.054 6 K CA -0.253 56.038 56.287 0.007 0.000 0.903 6 K CB 1.002 33.503 32.500 0.000 0.000 1.077 6 K HN 0.945 nan 8.250 nan 0.000 0.474 7 T N 0.415 114.992 114.554 0.039 0.000 2.888 7 T HA 0.169 4.519 4.350 -0.001 0.000 0.283 7 T C 1.253 175.976 174.700 0.038 0.000 1.013 7 T CA -0.872 61.250 62.100 0.037 0.000 0.938 7 T CB 0.420 69.305 68.868 0.029 0.000 1.298 7 T HN 0.305 nan 8.240 nan 0.000 0.580 8 L N 1.285 122.526 121.223 0.030 0.000 2.127 8 L HA -0.002 4.337 4.340 -0.001 0.000 0.211 8 L C 2.915 179.798 176.870 0.022 0.000 1.089 8 L CA 2.449 57.305 54.840 0.026 0.000 0.757 8 L CB -1.353 40.718 42.059 0.020 0.000 0.899 8 L HN 1.073 nan 8.230 nan 0.000 0.434 9 T N -5.170 109.396 114.554 0.020 0.000 3.081 9 T HA 0.369 4.718 4.350 -0.001 0.000 0.250 9 T C 1.470 176.180 174.700 0.016 0.000 1.100 9 T CA 0.545 62.654 62.100 0.015 0.000 1.038 9 T CB 0.413 69.289 68.868 0.012 0.000 0.962 9 T HN 0.408 nan 8.240 nan 0.000 0.516 10 G N 1.241 110.054 108.800 0.023 0.000 2.213 10 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 10 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 10 G C 0.014 174.923 174.900 0.016 0.000 0.992 10 G CA -0.003 45.111 45.100 0.023 0.000 0.632 10 G HN 0.814 nan 8.290 nan 0.000 0.511 11 K N 1.923 122.332 120.400 0.014 0.000 2.412 11 K HA 0.469 4.789 4.320 -0.001 0.000 0.281 11 K C 0.140 176.750 176.600 0.017 0.000 1.027 11 K CA 0.496 56.790 56.287 0.011 0.000 0.989 11 K CB 0.255 32.764 32.500 0.014 0.000 0.935 11 K HN 0.099 nan 8.250 nan 0.000 0.475 12 T N 5.656 120.215 114.554 0.009 0.000 2.817 12 T HA 0.302 4.651 4.350 -0.001 0.000 0.293 12 T C 0.240 174.984 174.700 0.074 0.000 0.964 12 T CA -0.649 61.467 62.100 0.027 0.000 1.085 12 T CB 0.173 69.019 68.868 -0.038 0.000 0.921 12 T HN 0.571 nan 8.240 nan 0.000 0.502 13 I N -0.037 120.595 120.570 0.104 0.000 2.577 13 I HA 0.635 4.804 4.170 -0.001 0.000 0.305 13 I C -0.250 175.985 176.117 0.197 0.000 0.986 13 I CA -0.818 60.550 61.300 0.115 0.000 1.189 13 I CB 1.587 39.623 38.000 0.059 0.000 1.355 13 I HN 0.340 nan 8.210 nan 0.000 0.476 14 T N 6.481 121.122 114.554 0.145 0.000 2.799 14 T HA 0.633 4.982 4.350 -0.001 0.000 0.286 14 T C -0.103 174.564 174.700 -0.054 0.000 0.973 14 T CA -0.405 61.708 62.100 0.021 0.000 1.035 14 T CB 1.087 69.981 68.868 0.044 0.000 0.932 14 T HN 0.391 nan 8.240 nan 0.000 0.469 15 L N 2.079 123.224 121.223 -0.130 0.000 2.323 15 L HA 0.689 5.028 4.340 -0.001 0.000 0.265 15 L C -0.148 176.644 176.870 -0.131 0.000 1.012 15 L CA -1.200 53.580 54.840 -0.100 0.000 0.820 15 L CB 2.007 44.018 42.059 -0.080 0.000 1.334 15 L HN 0.465 nan 8.230 nan 0.000 0.427 16 E N 1.581 121.727 120.200 -0.090 0.000 2.129 16 E HA 0.548 4.897 4.350 -0.001 0.000 0.268 16 E C -1.248 175.309 176.600 -0.072 0.000 0.900 16 E CA -0.517 55.832 56.400 -0.085 0.000 0.755 16 E CB 1.482 31.144 29.700 -0.063 0.000 1.117 16 E HN 0.393 nan 8.360 nan 0.000 0.410 17 V N 0.922 120.788 119.914 -0.080 0.000 3.102 17 V HA 0.722 4.841 4.120 -0.001 0.000 0.312 17 V C -0.686 175.373 176.094 -0.059 0.000 1.135 17 V CA -1.010 61.249 62.300 -0.067 0.000 1.022 17 V CB 2.109 33.886 31.823 -0.078 0.000 1.056 17 V HN 0.479 nan 8.190 nan 0.000 0.436 18 E N 1.603 121.774 120.200 -0.048 0.000 2.235 18 E HA 0.488 4.837 4.350 -0.001 0.000 0.265 18 E C -2.380 174.195 176.600 -0.043 0.000 0.940 18 E CA -2.592 53.783 56.400 -0.042 0.000 0.819 18 E CB 1.521 31.202 29.700 -0.032 0.000 1.206 18 E HN 0.453 nan 8.360 nan 0.000 0.409 19 P HA -0.013 nan 4.420 nan 0.000 0.229 19 P C 0.567 177.847 177.300 -0.034 0.000 1.150 19 P CA 1.088 64.163 63.100 -0.040 0.000 0.765 19 P CB 0.377 32.057 31.700 -0.035 0.000 0.783 20 S N -1.965 113.718 115.700 -0.029 0.000 2.539 20 S HA 0.072 4.541 4.470 -0.001 0.000 0.221 20 S C 0.439 175.027 174.600 -0.020 0.000 0.987 20 S CA -0.174 58.012 58.200 -0.024 0.000 0.929 20 S CB -0.273 62.914 63.200 -0.022 0.000 0.832 20 S HN 0.147 nan 8.310 nan 0.000 0.492 21 D N 3.863 124.249 120.400 -0.023 0.000 2.488 21 D HA 0.080 4.719 4.640 -0.001 0.000 0.238 21 D C 0.884 177.179 176.300 -0.009 0.000 1.138 21 D CA 0.561 54.550 54.000 -0.019 0.000 0.873 21 D CB 0.860 41.644 40.800 -0.027 0.000 1.183 21 D HN 0.329 nan 8.370 nan 0.000 0.458 22 T N -0.306 114.247 114.554 -0.003 0.000 2.667 22 T HA 0.127 4.476 4.350 -0.001 0.000 0.305 22 T C 1.687 176.395 174.700 0.014 0.000 1.022 22 T CA -0.511 61.596 62.100 0.010 0.000 0.995 22 T CB 0.514 69.388 68.868 0.010 0.000 1.026 22 T HN 0.212 nan 8.240 nan 0.000 0.527 23 I N 0.750 121.339 120.570 0.031 0.000 2.716 23 I HA 0.024 4.193 4.170 -0.001 0.000 0.259 23 I C 2.416 178.540 176.117 0.011 0.000 1.172 23 I CA 0.786 62.100 61.300 0.024 0.000 1.478 23 I CB -0.545 37.481 38.000 0.045 0.000 1.104 23 I HN 0.677 nan 8.210 nan 0.000 0.439 24 E N 0.610 120.818 120.200 0.013 0.000 2.085 24 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 24 E C 1.806 178.406 176.600 0.001 0.000 0.994 24 E CA 1.505 57.909 56.400 0.007 0.000 0.801 24 E CB -0.527 29.177 29.700 0.008 0.000 0.743 24 E HN 0.506 nan 8.360 nan 0.000 0.453 25 N N -0.130 118.569 118.700 -0.002 0.000 2.069 25 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 25 N C 1.670 177.172 175.510 -0.013 0.000 1.031 25 N CA 1.513 54.558 53.050 -0.008 0.000 0.852 25 N CB -0.033 38.448 38.487 -0.011 0.000 1.018 25 N HN -0.054 nan 8.380 nan 0.000 0.423 26 V N 1.441 121.345 119.914 -0.016 0.000 2.287 26 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 26 V C 1.989 178.074 176.094 -0.015 0.000 1.053 26 V CA 1.679 63.965 62.300 -0.022 0.000 1.027 26 V CB -0.486 31.319 31.823 -0.030 0.000 0.646 26 V HN 0.322 nan 8.190 nan 0.000 0.447 27 K N 0.379 120.774 120.400 -0.008 0.000 2.063 27 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 27 K C 2.370 178.968 176.600 -0.003 0.000 1.048 27 K CA 1.499 57.784 56.287 -0.003 0.000 0.928 27 K CB -0.548 31.953 32.500 0.001 0.000 0.713 27 K HN 0.470 nan 8.250 nan 0.000 0.442 28 A N 2.467 125.284 122.820 -0.004 0.000 1.903 28 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 28 A C 1.925 179.505 177.584 -0.006 0.000 1.191 28 A CA 1.827 53.862 52.037 -0.004 0.000 0.638 28 A CB -0.389 18.608 19.000 -0.005 0.000 0.823 28 A HN 0.208 nan 8.150 nan 0.000 0.451 29 K N -0.614 119.780 120.400 -0.010 0.000 2.147 29 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 29 K C 1.808 178.403 176.600 -0.007 0.000 1.049 29 K CA 1.464 57.743 56.287 -0.012 0.000 0.936 29 K CB -0.383 32.105 32.500 -0.020 0.000 0.722 29 K HN 0.629 nan 8.250 nan 0.000 0.446 30 I N 1.178 121.745 120.570 -0.005 0.000 2.406 30 I HA -0.216 3.953 4.170 -0.001 0.000 0.249 30 I C 2.875 178.994 176.117 0.003 0.000 1.122 30 I CA 0.795 62.095 61.300 0.000 0.000 1.431 30 I CB -0.252 37.750 38.000 0.002 0.000 1.087 30 I HN 0.183 nan 8.210 nan 0.000 0.424 31 Q N 1.404 121.205 119.800 0.002 0.000 2.030 31 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 31 Q C 1.672 177.673 176.000 0.002 0.000 0.986 31 Q CA 2.254 58.059 55.803 0.002 0.000 0.843 31 Q CB -0.019 28.720 28.738 0.002 0.000 0.904 31 Q HN 0.455 nan 8.270 nan 0.000 0.420 32 D N 0.116 120.516 120.400 -0.000 0.000 2.149 32 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 32 D C 1.613 177.914 176.300 0.001 0.000 0.990 32 D CA 1.326 55.326 54.000 -0.000 0.000 0.839 32 D CB -0.067 40.731 40.800 -0.003 0.000 0.948 32 D HN 0.278 nan 8.370 nan 0.000 0.460 33 K N -0.395 120.006 120.400 0.002 0.000 2.211 33 K HA -0.034 4.286 4.320 -0.001 0.000 0.201 33 K C 1.627 178.231 176.600 0.007 0.000 1.052 33 K CA 0.621 56.911 56.287 0.005 0.000 0.973 33 K CB 0.494 32.997 32.500 0.006 0.000 0.766 33 K HN -0.174 nan 8.250 nan 0.000 0.466 34 E N -1.841 118.363 120.200 0.007 0.000 2.421 34 E HA 0.177 4.526 4.350 -0.001 0.000 0.209 34 E C 0.349 176.954 176.600 0.008 0.000 0.871 34 E CA 0.743 57.148 56.400 0.009 0.000 1.064 34 E CB 1.494 31.201 29.700 0.011 0.000 1.075 34 E HN 0.290 nan 8.360 nan 0.000 0.513 35 G N 0.774 109.577 108.800 0.006 0.000 2.144 35 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 35 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 35 G C 0.031 174.934 174.900 0.006 0.000 0.988 35 G CA 0.160 45.263 45.100 0.006 0.000 0.659 35 G HN 0.174 nan 8.290 nan 0.000 0.522 36 I N 1.754 122.328 120.570 0.007 0.000 2.312 36 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 36 I C -2.058 174.063 176.117 0.006 0.000 1.008 36 I CA -2.501 58.804 61.300 0.007 0.000 1.226 36 I CB 1.651 39.656 38.000 0.009 0.000 1.371 36 I HN -0.159 nan 8.210 nan 0.000 0.468 37 P HA 0.112 nan 4.420 nan 0.000 0.269 37 P C -2.109 175.195 177.300 0.006 0.000 1.209 37 P CA -1.118 61.985 63.100 0.005 0.000 0.776 37 P CB 0.119 31.822 31.700 0.005 0.000 0.876 38 P HA -0.225 nan 4.420 nan 0.000 0.215 38 P C 0.810 178.115 177.300 0.007 0.000 1.157 38 P CA 1.725 64.828 63.100 0.006 0.000 0.874 38 P CB -0.355 31.348 31.700 0.005 0.000 0.790 39 D N -1.115 119.289 120.400 0.007 0.000 2.384 39 D HA -0.176 4.463 4.640 -0.001 0.000 0.222 39 D C 1.432 177.737 176.300 0.008 0.000 0.976 39 D CA 1.007 55.012 54.000 0.008 0.000 0.915 39 D CB -0.913 39.891 40.800 0.007 0.000 0.896 39 D HN 0.312 nan 8.370 nan 0.000 0.523 40 Q N -0.584 119.221 119.800 0.008 0.000 2.281 40 Q HA 0.108 4.447 4.340 -0.001 0.000 0.215 40 Q C 0.147 176.153 176.000 0.010 0.000 0.867 40 Q CA -0.059 55.749 55.803 0.009 0.000 0.940 40 Q CB 0.503 29.246 28.738 0.008 0.000 1.111 40 Q HN 0.440 nan 8.270 nan 0.000 0.513 41 Q N 1.545 121.351 119.800 0.010 0.000 2.286 41 Q HA 0.309 4.648 4.340 -0.001 0.000 0.257 41 Q C -0.593 175.414 176.000 0.012 0.000 0.941 41 Q CA 0.248 56.058 55.803 0.011 0.000 0.912 41 Q CB 0.918 29.662 28.738 0.010 0.000 1.192 41 Q HN 0.028 nan 8.270 nan 0.000 0.410 42 R N 1.895 122.404 120.500 0.014 0.000 2.494 42 R HA 0.499 4.838 4.340 -0.001 0.000 0.305 42 R C -1.065 175.246 176.300 0.019 0.000 0.959 42 R CA -0.797 55.311 56.100 0.013 0.000 0.864 42 R CB 1.261 31.568 30.300 0.013 0.000 1.159 42 R HN 0.317 nan 8.270 nan 0.000 0.446 43 L N 4.858 126.087 121.223 0.011 0.000 2.325 43 L HA 0.522 4.862 4.340 -0.001 0.000 0.281 43 L C -0.351 176.532 176.870 0.021 0.000 1.004 43 L CA -0.513 54.339 54.840 0.019 0.000 0.823 43 L CB 1.413 43.467 42.059 -0.008 0.000 1.236 43 L HN 0.616 nan 8.230 nan 0.000 0.415 44 I N 3.944 124.562 120.570 0.080 0.000 2.404 44 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 44 I C -0.792 175.450 176.117 0.208 0.000 0.992 44 I CA -0.432 60.925 61.300 0.095 0.000 1.149 44 I CB 1.986 40.024 38.000 0.064 0.000 1.315 44 I HN 0.369 nan 8.210 nan 0.000 0.446 45 F N 5.895 125.829 119.950 -0.027 0.000 2.561 45 F HA 0.645 5.171 4.527 -0.001 0.000 0.313 45 F C 0.608 176.409 175.800 0.002 0.000 1.126 45 F CA -0.681 57.319 58.000 0.000 0.000 0.918 45 F CB 1.800 40.756 39.000 -0.073 0.000 1.199 45 F HN 0.642 nan 8.300 nan 0.000 0.444 46 A N 3.804 126.199 122.820 -0.708 0.000 2.748 46 A HA 0.105 4.425 4.320 -0.001 0.000 0.297 46 A C 1.661 179.127 177.584 -0.197 0.000 1.508 46 A CA 1.674 53.394 52.037 -0.529 0.000 0.799 46 A CB -2.201 16.401 19.000 -0.663 0.000 1.011 46 A HN 2.733 nan 8.150 nan 0.000 0.500 47 G N -2.250 106.475 108.800 -0.125 0.000 2.179 47 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 47 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 47 G C 0.110 174.992 174.900 -0.029 0.000 0.977 47 G CA 1.078 46.136 45.100 -0.069 0.000 0.641 47 G HN 1.110 nan 8.290 nan 0.000 0.533 48 K N 0.317 120.710 120.400 -0.012 0.000 2.164 48 K HA 0.493 4.812 4.320 -0.001 0.000 0.258 48 K C 0.034 176.618 176.600 -0.026 0.000 0.951 48 K CA -0.586 55.705 56.287 0.007 0.000 0.844 48 K CB 1.627 34.161 32.500 0.057 0.000 1.099 48 K HN 0.234 nan 8.250 nan 0.000 0.435 49 Q N 2.998 122.785 119.800 -0.021 0.000 2.267 49 Q HA 0.182 4.521 4.340 -0.001 0.000 0.255 49 Q C -0.964 174.981 176.000 -0.092 0.000 0.923 49 Q CA -0.814 54.967 55.803 -0.037 0.000 0.925 49 Q CB 0.695 29.430 28.738 -0.004 0.000 1.195 49 Q HN 0.275 nan 8.270 nan 0.000 0.417 50 L N 3.912 125.037 121.223 -0.163 0.000 2.349 50 L HA 0.220 4.560 4.340 -0.001 0.000 0.275 50 L C -0.022 176.840 176.870 -0.014 0.000 1.115 50 L CA 0.456 55.136 54.840 -0.266 0.000 0.820 50 L CB 1.189 43.065 42.059 -0.304 0.000 1.135 50 L HN 0.649 nan 8.230 nan 0.000 0.445 51 E N 2.053 122.342 120.200 0.148 0.000 2.216 51 E HA 0.212 4.561 4.350 -0.001 0.000 0.279 51 E C -0.999 175.671 176.600 0.117 0.000 0.997 51 E CA -0.958 55.522 56.400 0.133 0.000 0.817 51 E CB 1.093 30.883 29.700 0.149 0.000 1.096 51 E HN 0.396 nan 8.360 nan 0.000 0.393 52 D N 1.241 121.682 120.400 0.067 0.000 2.493 52 D HA 0.143 4.782 4.640 -0.001 0.000 0.240 52 D C 1.167 177.497 176.300 0.050 0.000 1.142 52 D CA 1.328 55.357 54.000 0.050 0.000 0.872 52 D CB 1.053 41.872 40.800 0.032 0.000 1.173 52 D HN 0.801 nan 8.370 nan 0.000 0.467 53 G N 2.240 111.065 108.800 0.043 0.000 2.307 53 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.210 53 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.210 53 G C 0.546 175.462 174.900 0.027 0.000 1.005 53 G CA -0.461 44.656 45.100 0.029 0.000 0.634 53 G HN 0.433 nan 8.290 nan 0.000 0.496 54 R N 1.213 121.746 120.500 0.056 0.000 2.541 54 R HA 0.691 5.030 4.340 -0.001 0.000 0.263 54 R C 0.632 176.961 176.300 0.049 0.000 1.112 54 R CA 0.508 56.627 56.100 0.031 0.000 1.170 54 R CB -0.293 30.026 30.300 0.032 0.000 1.167 54 R HN 0.635 nan 8.270 nan 0.000 0.582 55 T N -2.672 111.891 114.554 0.014 0.000 2.942 55 T HA 0.274 4.623 4.350 -0.001 0.000 0.289 55 T C 1.228 175.962 174.700 0.056 0.000 1.044 55 T CA -0.901 61.212 62.100 0.021 0.000 1.023 55 T CB 1.009 69.867 68.868 -0.017 0.000 1.123 55 T HN 0.105 nan 8.240 nan 0.000 0.512 56 L N 1.610 122.849 121.223 0.026 0.000 2.089 56 L HA -0.087 4.252 4.340 -0.001 0.000 0.213 56 L C 2.971 179.831 176.870 -0.015 0.000 1.079 56 L CA 2.039 56.876 54.840 -0.005 0.000 0.758 56 L CB -1.702 40.321 42.059 -0.059 0.000 0.891 56 L HN 0.986 nan 8.230 nan 0.000 0.433 57 S N -0.707 114.977 115.700 -0.027 0.000 2.365 57 S HA -0.226 4.243 4.470 -0.001 0.000 0.225 57 S C 1.742 176.310 174.600 -0.054 0.000 1.039 57 S CA 1.659 59.837 58.200 -0.037 0.000 1.033 57 S CB -0.254 62.922 63.200 -0.039 0.000 0.887 57 S HN 0.486 nan 8.310 nan 0.000 0.447 58 D N -0.571 119.766 120.400 -0.105 0.000 2.221 58 D HA -0.073 4.566 4.640 -0.001 0.000 0.204 58 D C 1.018 177.114 176.300 -0.340 0.000 0.982 58 D CA 1.089 54.942 54.000 -0.246 0.000 0.857 58 D CB -0.173 40.401 40.800 -0.377 0.000 0.934 58 D HN 0.583 nan 8.370 nan 0.000 0.475 59 Y N -0.272 120.012 120.300 -0.026 0.000 2.449 59 Y HA 0.125 4.674 4.550 -0.001 0.000 0.254 59 Y C 0.803 176.712 175.900 0.015 0.000 1.140 59 Y CA -0.268 57.834 58.100 0.003 0.000 1.272 59 Y CB 0.317 38.755 38.460 -0.037 0.000 1.114 59 Y HN -0.179 nan 8.280 nan 0.000 0.525 60 N N 0.773 119.521 118.700 0.081 0.000 2.862 60 N HA -0.200 4.539 4.740 -0.001 0.000 0.246 60 N C -0.937 174.568 175.510 -0.008 0.000 1.111 60 N CA 0.268 53.355 53.050 0.061 0.000 0.688 60 N CB -1.518 37.043 38.487 0.124 0.000 1.018 60 N HN 0.321 nan 8.380 nan 0.000 0.556 61 I N 1.860 122.336 120.570 -0.157 0.000 2.347 61 I HA 0.062 4.231 4.170 -0.001 0.000 0.294 61 I C 1.088 177.115 176.117 -0.149 0.000 1.090 61 I CA -0.044 61.042 61.300 -0.357 0.000 1.314 61 I CB 0.626 38.304 38.000 -0.537 0.000 1.423 61 I HN 0.037 nan 8.210 nan 0.000 0.503 62 Q N 5.737 125.498 119.800 -0.065 0.000 2.207 62 Q HA 0.316 4.655 4.340 -0.001 0.000 0.237 62 Q C -0.136 175.850 176.000 -0.023 0.000 0.998 62 Q CA -1.127 54.664 55.803 -0.020 0.000 0.951 62 Q CB 1.313 30.068 28.738 0.029 0.000 1.213 62 Q HN 0.461 nan 8.270 nan 0.000 0.499 63 K N 0.674 121.064 120.400 -0.018 0.000 2.550 63 K HA -0.176 4.144 4.320 -0.001 0.000 0.280 63 K C -0.416 176.199 176.600 0.026 0.000 0.987 63 K CA 0.976 57.249 56.287 -0.023 0.000 1.048 63 K CB 0.172 32.663 32.500 -0.014 0.000 0.879 63 K HN 0.682 nan 8.250 nan 0.000 0.491 64 E N 0.314 120.520 120.200 0.010 0.000 3.673 64 E HA -0.211 4.139 4.350 -0.001 0.000 0.309 64 E C -0.735 176.011 176.600 0.243 0.000 0.819 64 E CA 0.808 57.315 56.400 0.177 0.000 1.111 64 E CB -1.260 28.579 29.700 0.233 0.000 1.561 64 E HN 0.687 nan 8.360 nan 0.000 0.450 65 S N 0.708 116.498 115.700 0.150 0.000 2.568 65 S HA 0.147 4.616 4.470 -0.001 0.000 0.282 65 S C 0.258 175.009 174.600 0.252 0.000 1.338 65 S CA 0.305 58.648 58.200 0.238 0.000 1.045 65 S CB 0.895 64.176 63.200 0.136 0.000 0.873 65 S HN 0.176 nan 8.310 nan 0.000 0.516 66 T N 4.439 119.158 114.554 0.275 0.000 2.772 66 T HA 0.436 4.786 4.350 -0.001 0.000 0.288 66 T C -0.692 174.054 174.700 0.076 0.000 0.994 66 T CA -0.666 61.510 62.100 0.126 0.000 0.951 66 T CB 0.471 69.329 68.868 -0.017 0.000 0.933 66 T HN 0.147 nan 8.240 nan 0.000 0.447 67 L N 3.968 125.202 121.223 0.018 0.000 2.325 67 L HA 0.378 4.718 4.340 -0.001 0.000 0.279 67 L C 0.520 177.314 176.870 -0.127 0.000 1.054 67 L CA -0.437 54.419 54.840 0.028 0.000 0.804 67 L CB 0.436 42.510 42.059 0.024 0.000 1.200 67 L HN 0.605 nan 8.230 nan 0.000 0.436 68 H N 3.353 122.472 119.070 0.082 0.000 2.476 68 H HA 0.375 4.930 4.556 -0.001 0.000 0.328 68 H C -0.767 174.580 175.328 0.030 0.000 1.073 68 H CA -0.816 55.260 56.048 0.047 0.000 1.229 68 H CB 2.369 32.147 29.762 0.028 0.000 1.432 68 H HN 0.330 nan 8.280 nan 0.000 0.477 69 L N 4.869 126.167 121.223 0.125 0.000 2.289 69 L HA 0.370 4.709 4.340 -0.001 0.000 0.285 69 L C -0.425 176.483 176.870 0.064 0.000 1.049 69 L CA -0.470 54.414 54.840 0.073 0.000 0.804 69 L CB 0.922 43.009 42.059 0.046 0.000 1.195 69 L HN 0.473 nan 8.230 nan 0.000 0.428 70 V N 3.099 123.040 119.914 0.045 0.000 3.147 70 V HA 0.620 4.739 4.120 -0.001 0.000 0.306 70 V C -0.631 175.475 176.094 0.020 0.000 1.209 70 V CA -0.907 61.410 62.300 0.029 0.000 1.023 70 V CB 1.564 33.401 31.823 0.022 0.000 1.059 70 V HN 0.789 nan 8.190 nan 0.000 0.435 71 L N 1.211 122.443 121.223 0.015 0.000 2.693 71 L HA 0.733 5.072 4.340 -0.001 0.000 0.253 71 L C 0.272 177.148 176.870 0.009 0.000 1.155 71 L CA -1.178 53.669 54.840 0.012 0.000 1.026 71 L CB 1.209 43.274 42.059 0.011 0.000 1.817 71 L HN 0.618 nan 8.230 nan 0.000 0.556 72 R N 0.273 120.778 120.500 0.008 0.000 2.589 72 R HA 0.561 4.900 4.340 -0.001 0.000 0.293 72 R C -1.436 174.867 176.300 0.005 0.000 0.963 72 R CA -0.749 55.355 56.100 0.006 0.000 0.905 72 R CB 1.926 32.230 30.300 0.006 0.000 1.144 72 R HN 0.176 nan 8.270 nan 0.000 0.459 73 L N 3.799 125.024 121.223 0.004 0.000 2.384 73 L HA 0.354 4.693 4.340 -0.001 0.000 0.261 73 L C -0.410 176.462 176.870 0.003 0.000 1.024 73 L CA -0.232 54.610 54.840 0.003 0.000 0.899 73 L CB 0.693 42.753 42.059 0.002 0.000 1.243 73 L HN 0.455 nan 8.230 nan 0.000 0.449 74 R N 2.281 122.783 120.500 0.003 0.000 2.537 74 R HA 0.585 4.924 4.340 -0.001 0.000 0.280 74 R C 0.289 176.590 176.300 0.002 0.000 1.058 74 R CA 0.203 56.305 56.100 0.003 0.000 1.057 74 R CB 0.672 30.974 30.300 0.004 0.000 0.973 74 R HN 0.744 nan 8.270 nan 0.000 0.438 75 G N 0.000 108.801 108.800 0.002 0.000 5.446 75 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 75 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925