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 1hta_1_A DATA FIRST_RESID 0 DATA SEQUENCE MGELPIAPIG RIIKNAGAER VSDDARIALA KVLEEMGEEI ASEAVKLAKH DATA SEQUENCE AGRKTIKAED IELARKMF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.294 176.300 -0.010 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 1 G N 1.272 110.065 108.800 -0.011 0.000 2.147 1 G HA2 -0.250 3.710 3.960 0.001 0.000 0.244 1 G HA3 -0.250 3.710 3.960 0.001 0.000 0.244 1 G C 0.375 175.270 174.900 -0.009 0.000 1.005 1 G CA 1.045 46.140 45.100 -0.009 0.000 0.713 1 G HN 0.756 nan 8.290 nan 0.000 0.515 2 E N -0.497 119.696 120.200 -0.011 0.000 2.158 2 E HA 0.227 4.577 4.350 0.001 0.000 0.191 2 E C 1.550 178.144 176.600 -0.010 0.000 0.982 2 E CA 0.422 56.816 56.400 -0.010 0.000 0.823 2 E CB 0.100 29.793 29.700 -0.011 0.000 0.766 2 E HN 0.661 nan 8.360 nan 0.000 0.468 3 L N 3.110 124.326 121.223 -0.011 0.000 2.326 3 L HA 0.282 4.623 4.340 0.001 0.000 0.278 3 L C -1.970 174.895 176.870 -0.009 0.000 1.092 3 L CA -2.122 52.711 54.840 -0.011 0.000 0.810 3 L CB 0.327 42.378 42.059 -0.013 0.000 1.153 3 L HN -0.018 nan 8.230 nan 0.000 0.439 4 P HA 0.065 nan 4.420 nan 0.000 0.275 4 P C 0.651 177.947 177.300 -0.007 0.000 1.228 4 P CA -0.326 62.770 63.100 -0.007 0.000 0.786 4 P CB 1.201 32.898 31.700 -0.006 0.000 0.927 5 I N 0.387 120.954 120.570 -0.006 0.000 2.500 5 I HA -0.060 4.110 4.170 0.001 0.000 0.252 5 I C 1.899 178.013 176.117 -0.006 0.000 1.142 5 I CA 1.265 62.562 61.300 -0.006 0.000 1.451 5 I CB -0.536 37.461 38.000 -0.006 0.000 1.093 5 I HN 0.252 nan 8.210 nan 0.000 0.430 6 A N 1.935 124.752 122.820 -0.005 0.000 1.902 6 A HA -0.014 4.307 4.320 0.001 0.000 0.217 6 A C 0.349 177.931 177.584 -0.005 0.000 1.181 6 A CA 1.778 53.812 52.037 -0.004 0.000 0.623 6 A CB -2.099 16.898 19.000 -0.004 0.000 0.818 6 A HN 0.440 nan 8.150 nan 0.000 0.443 7 P HA -0.134 nan 4.420 nan 0.000 0.216 7 P C 1.259 178.556 177.300 -0.006 0.000 1.150 7 P CA 0.796 63.892 63.100 -0.005 0.000 0.837 7 P CB -0.129 31.567 31.700 -0.006 0.000 0.786 8 I N -0.492 120.074 120.570 -0.007 0.000 2.286 8 I HA -0.121 4.050 4.170 0.001 0.000 0.248 8 I C 2.401 178.514 176.117 -0.006 0.000 1.115 8 I CA 1.896 63.191 61.300 -0.007 0.000 1.392 8 I CB -2.205 35.790 38.000 -0.008 0.000 1.065 8 I HN 0.019 nan 8.210 nan 0.000 0.418 9 G N 0.708 109.505 108.800 -0.005 0.000 2.432 9 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 9 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 9 G C 1.897 176.794 174.900 -0.004 0.000 1.135 9 G CA 0.186 45.283 45.100 -0.005 0.000 0.767 9 G HN 0.321 nan 8.290 nan 0.000 0.550 10 R N -0.231 120.266 120.500 -0.004 0.000 2.115 10 R HA 0.071 4.411 4.340 0.001 0.000 0.230 10 R C 2.510 178.807 176.300 -0.004 0.000 1.111 10 R CA 0.795 56.892 56.100 -0.004 0.000 0.976 10 R CB -0.345 29.953 30.300 -0.004 0.000 0.870 10 R HN 0.392 nan 8.270 nan 0.000 0.445 11 I N 0.671 121.238 120.570 -0.005 0.000 2.163 11 I HA -0.315 3.855 4.170 0.001 0.000 0.243 11 I C 2.218 178.333 176.117 -0.005 0.000 1.085 11 I CA 1.556 62.853 61.300 -0.005 0.000 1.347 11 I CB -0.240 37.756 38.000 -0.007 0.000 1.044 11 I HN 0.131 nan 8.210 nan 0.000 0.408 12 I N 0.073 120.640 120.570 -0.005 0.000 2.286 12 I HA -0.239 3.932 4.170 0.001 0.000 0.245 12 I C 2.747 178.862 176.117 -0.003 0.000 1.104 12 I CA 0.914 62.212 61.300 -0.004 0.000 1.397 12 I CB -0.381 37.617 38.000 -0.004 0.000 1.072 12 I HN -0.013 nan 8.210 nan 0.000 0.417 13 K N 0.360 120.758 120.400 -0.003 0.000 2.097 13 K HA -0.113 4.207 4.320 0.001 0.000 0.206 13 K C 1.738 178.337 176.600 -0.002 0.000 1.049 13 K CA 1.308 57.593 56.287 -0.002 0.000 0.933 13 K CB -0.754 31.744 32.500 -0.002 0.000 0.717 13 K HN 0.413 nan 8.250 nan 0.000 0.442 14 N N 0.420 119.118 118.700 -0.002 0.000 2.396 14 N HA 0.025 4.766 4.740 0.001 0.000 0.180 14 N C 1.455 176.964 175.510 -0.002 0.000 1.028 14 N CA 1.109 54.157 53.050 -0.002 0.000 0.893 14 N CB -0.257 38.229 38.487 -0.002 0.000 0.967 14 N HN 0.387 nan 8.380 nan 0.000 0.440 15 A N -0.520 122.298 122.820 -0.002 0.000 2.208 15 A HA 0.426 4.746 4.320 0.001 0.000 0.209 15 A C 1.445 179.028 177.584 -0.002 0.000 1.161 15 A CA 0.947 52.983 52.037 -0.002 0.000 0.782 15 A CB -0.051 18.947 19.000 -0.002 0.000 0.816 15 A HN 0.300 nan 8.150 nan 0.000 0.477 16 G N -2.485 106.314 108.800 -0.002 0.000 2.198 16 G HA2 0.226 4.187 3.960 0.001 0.000 0.156 16 G HA3 0.226 4.187 3.960 0.001 0.000 0.156 16 G C 0.292 175.191 174.900 -0.001 0.000 1.012 16 G CA -0.025 45.074 45.100 -0.001 0.000 0.692 16 G HN 1.358 nan 8.290 nan 0.000 0.492 17 A N 0.276 123.095 122.820 -0.002 0.000 2.440 17 A HA 0.682 5.002 4.320 0.001 0.000 0.251 17 A C 1.090 178.673 177.584 -0.002 0.000 1.089 17 A CA 1.147 53.183 52.037 -0.002 0.000 0.779 17 A CB 0.632 19.631 19.000 -0.002 0.000 1.022 17 A HN 0.596 nan 8.150 nan 0.000 0.492 18 E N 1.836 122.035 120.200 -0.001 0.000 2.046 18 E HA -0.042 4.309 4.350 0.001 0.000 0.190 18 E C 0.473 177.072 176.600 -0.001 0.000 0.982 18 E CA 0.966 57.366 56.400 -0.001 0.000 0.800 18 E CB 0.128 29.827 29.700 -0.001 0.000 0.756 18 E HN 0.718 nan 8.360 nan 0.000 0.449 19 R N -0.584 119.915 120.500 -0.001 0.000 2.771 19 R HA 0.554 4.894 4.340 0.001 0.000 0.274 19 R C -1.643 174.655 176.300 -0.002 0.000 0.987 19 R CA -0.891 55.208 56.100 -0.002 0.000 0.908 19 R CB 2.723 33.022 30.300 -0.001 0.000 1.213 19 R HN -0.100 nan 8.270 nan 0.000 0.468 20 V N 1.390 121.303 119.914 -0.002 0.000 2.638 20 V HA 0.302 4.422 4.120 0.001 0.000 0.306 20 V C -0.093 176.000 176.094 -0.002 0.000 1.052 20 V CA -0.901 61.397 62.300 -0.002 0.000 0.885 20 V CB 1.971 33.792 31.823 -0.003 0.000 0.999 20 V HN 0.974 nan 8.190 nan 0.000 0.424 21 S N 1.598 117.296 115.700 -0.003 0.000 2.580 21 S HA 0.220 4.690 4.470 0.001 0.000 0.274 21 S C 0.571 175.169 174.600 -0.003 0.000 1.329 21 S CA -0.453 57.746 58.200 -0.002 0.000 1.036 21 S CB 1.148 64.347 63.200 -0.002 0.000 0.919 21 S HN 0.682 nan 8.310 nan 0.000 0.515 22 D N 1.730 122.129 120.400 -0.003 0.000 2.263 22 D HA 0.001 4.642 4.640 0.001 0.000 0.208 22 D C 2.000 178.298 176.300 -0.003 0.000 0.971 22 D CA 1.583 55.581 54.000 -0.003 0.000 0.867 22 D CB -0.788 40.010 40.800 -0.003 0.000 0.929 22 D HN 0.908 nan 8.370 nan 0.000 0.492 23 D N 0.192 120.590 120.400 -0.003 0.000 2.219 23 D HA 0.022 4.663 4.640 0.001 0.000 0.205 23 D C 2.057 178.354 176.300 -0.004 0.000 0.970 23 D CA 1.472 55.470 54.000 -0.003 0.000 0.851 23 D CB -0.319 40.479 40.800 -0.003 0.000 0.943 23 D HN 0.285 nan 8.370 nan 0.000 0.488 24 A N 0.077 122.895 122.820 -0.004 0.000 1.970 24 A HA 0.059 4.380 4.320 0.001 0.000 0.216 24 A C 2.272 179.853 177.584 -0.005 0.000 1.170 24 A CA 1.202 53.237 52.037 -0.004 0.000 0.645 24 A CB -0.220 18.778 19.000 -0.004 0.000 0.816 24 A HN 0.393 nan 8.150 nan 0.000 0.447 25 R N -0.390 120.107 120.500 -0.005 0.000 2.081 25 R HA -0.035 4.306 4.340 0.001 0.000 0.235 25 R C 1.891 178.187 176.300 -0.007 0.000 1.131 25 R CA 1.611 57.708 56.100 -0.006 0.000 0.960 25 R CB -0.491 29.806 30.300 -0.005 0.000 0.856 25 R HN 0.534 nan 8.270 nan 0.000 0.436 26 I N 0.660 121.226 120.570 -0.006 0.000 2.226 26 I HA -0.256 3.915 4.170 0.001 0.000 0.245 26 I C 2.620 178.733 176.117 -0.008 0.000 1.100 26 I CA 1.220 62.516 61.300 -0.007 0.000 1.374 26 I CB -0.370 37.627 38.000 -0.006 0.000 1.057 26 I HN 0.192 nan 8.210 nan 0.000 0.413 27 A N 0.524 123.340 122.820 -0.007 0.000 1.902 27 A HA -0.221 4.099 4.320 0.001 0.000 0.217 27 A C 2.241 179.819 177.584 -0.010 0.000 1.181 27 A CA 1.656 53.689 52.037 -0.008 0.000 0.623 27 A CB -0.760 18.236 19.000 -0.006 0.000 0.818 27 A HN 0.390 nan 8.150 nan 0.000 0.443 28 L N -0.543 120.675 121.223 -0.009 0.000 2.109 28 L HA 0.099 4.439 4.340 0.001 0.000 0.207 28 L C 2.633 179.495 176.870 -0.014 0.000 1.086 28 L CA 1.868 56.701 54.840 -0.012 0.000 0.760 28 L CB -0.751 41.302 42.059 -0.010 0.000 0.910 28 L HN 0.325 nan 8.230 nan 0.000 0.437 29 A N -0.384 122.428 122.820 -0.013 0.000 1.908 29 A HA -0.253 4.067 4.320 0.001 0.000 0.218 29 A C 2.320 179.894 177.584 -0.017 0.000 1.181 29 A CA 2.031 54.059 52.037 -0.015 0.000 0.627 29 A CB -0.507 18.485 19.000 -0.012 0.000 0.818 29 A HN 0.509 nan 8.150 nan 0.000 0.445 30 K N -0.550 119.841 120.400 -0.015 0.000 2.026 30 K HA -0.083 4.238 4.320 0.001 0.000 0.208 30 K C 1.899 178.486 176.600 -0.022 0.000 1.048 30 K CA 1.447 57.724 56.287 -0.017 0.000 0.929 30 K CB -0.433 32.059 32.500 -0.013 0.000 0.713 30 K HN 0.312 nan 8.250 nan 0.000 0.439 31 V N 2.026 121.928 119.914 -0.021 0.000 2.295 31 V HA -0.240 3.880 4.120 0.001 0.000 0.246 31 V C 2.222 178.293 176.094 -0.037 0.000 1.049 31 V CA 1.647 63.930 62.300 -0.027 0.000 1.024 31 V CB -0.407 31.403 31.823 -0.022 0.000 0.648 31 V HN 0.287 nan 8.190 nan 0.000 0.447 32 L N -0.613 120.589 121.223 -0.034 0.000 2.156 32 L HA -0.132 4.208 4.340 0.001 0.000 0.208 32 L C 2.506 179.347 176.870 -0.047 0.000 1.095 32 L CA 1.389 56.204 54.840 -0.042 0.000 0.770 32 L CB -0.570 41.470 42.059 -0.032 0.000 0.914 32 L HN 0.383 nan 8.230 nan 0.000 0.439 33 E N -0.003 120.174 120.200 -0.038 0.000 2.106 33 E HA -0.248 4.103 4.350 0.001 0.000 0.192 33 E C 2.044 178.615 176.600 -0.049 0.000 0.984 33 E CA 0.969 57.346 56.400 -0.038 0.000 0.806 33 E CB 0.051 29.734 29.700 -0.027 0.000 0.750 33 E HN 0.426 nan 8.360 nan 0.000 0.458 34 E N 0.733 120.904 120.200 -0.050 0.000 2.077 34 E HA -0.212 4.139 4.350 0.001 0.000 0.193 34 E C 2.047 178.588 176.600 -0.099 0.000 0.989 34 E CA 1.004 57.369 56.400 -0.059 0.000 0.800 34 E CB 0.021 29.694 29.700 -0.045 0.000 0.746 34 E HN 0.232 nan 8.360 nan 0.000 0.452 35 M N 0.070 119.600 119.600 -0.116 0.000 2.132 35 M HA -0.057 4.424 4.480 0.001 0.000 0.263 35 M C 2.385 178.561 176.300 -0.206 0.000 1.065 35 M CA 1.540 56.725 55.300 -0.192 0.000 1.122 35 M CB -0.299 32.209 32.600 -0.154 0.000 1.365 35 M HN 0.251 nan 8.290 nan 0.000 0.411 36 G N -0.133 108.590 108.800 -0.128 0.000 2.418 36 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 36 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 36 G C 1.452 176.294 174.900 -0.097 0.000 1.158 36 G CA 0.746 45.785 45.100 -0.102 0.000 0.771 36 G HN 0.401 nan 8.290 nan 0.000 0.545 37 E N 0.955 121.106 120.200 -0.083 0.000 2.077 37 E HA -0.132 4.219 4.350 0.001 0.000 0.193 37 E C 2.302 178.859 176.600 -0.072 0.000 0.989 37 E CA 1.168 57.533 56.400 -0.058 0.000 0.800 37 E CB -0.259 29.416 29.700 -0.042 0.000 0.746 37 E HN 0.604 nan 8.360 nan 0.000 0.452 38 E N 0.202 120.320 120.200 -0.137 0.000 2.051 38 E HA -0.153 4.198 4.350 0.001 0.000 0.192 38 E C 2.393 178.899 176.600 -0.157 0.000 0.991 38 E CA 1.132 57.438 56.400 -0.155 0.000 0.799 38 E CB -0.111 29.383 29.700 -0.343 0.000 0.748 38 E HN 0.339 nan 8.360 nan 0.000 0.449 39 I N 1.055 121.446 120.570 -0.299 0.000 2.202 39 I HA -0.243 3.928 4.170 0.001 0.000 0.242 39 I C 2.563 178.684 176.117 0.007 0.000 1.091 39 I CA 0.956 62.184 61.300 -0.120 0.000 1.368 39 I CB -0.288 37.617 38.000 -0.159 0.000 1.058 39 I HN 0.062 nan 8.210 nan 0.000 0.410 40 A N -0.443 122.364 122.820 -0.022 0.000 1.969 40 A HA -0.211 4.110 4.320 0.001 0.000 0.218 40 A C 2.466 180.066 177.584 0.026 0.000 1.169 40 A CA 2.037 54.078 52.037 0.005 0.000 0.635 40 A CB -0.657 18.337 19.000 -0.009 0.000 0.810 40 A HN 0.392 nan 8.150 nan 0.000 0.445 41 S N -0.730 114.989 115.700 0.032 0.000 2.383 41 S HA -0.141 4.330 4.470 0.001 0.000 0.227 41 S C 1.926 176.566 174.600 0.067 0.000 1.026 41 S CA 1.390 59.617 58.200 0.046 0.000 0.981 41 S CB -0.320 62.909 63.200 0.049 0.000 0.818 41 S HN 0.559 nan 8.310 nan 0.000 0.472 42 E N 1.309 121.574 120.200 0.109 0.000 2.072 42 E HA -0.037 4.314 4.350 0.001 0.000 0.191 42 E C 2.360 179.003 176.600 0.072 0.000 0.985 42 E CA 1.104 57.568 56.400 0.107 0.000 0.801 42 E CB -0.680 29.130 29.700 0.184 0.000 0.750 42 E HN 0.594 nan 8.360 nan 0.000 0.452 43 A N 1.071 123.933 122.820 0.070 0.000 1.933 43 A HA -0.137 4.184 4.320 0.001 0.000 0.218 43 A C 2.609 180.219 177.584 0.042 0.000 1.175 43 A CA 1.334 53.402 52.037 0.051 0.000 0.628 43 A CB -0.625 18.400 19.000 0.042 0.000 0.814 43 A HN 0.132 nan 8.150 nan 0.000 0.444 44 V N 0.112 120.049 119.914 0.039 0.000 2.343 44 V HA -0.287 3.834 4.120 0.001 0.000 0.247 44 V C 2.447 178.566 176.094 0.041 0.000 1.051 44 V CA 2.406 64.726 62.300 0.035 0.000 1.036 44 V CB -0.644 31.196 31.823 0.029 0.000 0.654 44 V HN 0.571 nan 8.190 nan 0.000 0.451 45 K N -0.191 120.234 120.400 0.042 0.000 2.057 45 K HA -0.095 4.226 4.320 0.001 0.000 0.207 45 K C 2.086 178.722 176.600 0.061 0.000 1.049 45 K CA 1.271 57.584 56.287 0.045 0.000 0.931 45 K CB -0.311 32.206 32.500 0.028 0.000 0.714 45 K HN 0.357 nan 8.250 nan 0.000 0.440 46 L N 0.559 121.813 121.223 0.051 0.000 2.046 46 L HA -0.199 4.142 4.340 0.001 0.000 0.208 46 L C 2.616 179.543 176.870 0.095 0.000 1.077 46 L CA 1.212 56.093 54.840 0.067 0.000 0.747 46 L CB -0.630 41.456 42.059 0.044 0.000 0.896 46 L HN 0.211 nan 8.230 nan 0.000 0.432 47 A N 0.199 123.057 122.820 0.065 0.000 1.898 47 A HA -0.203 4.118 4.320 0.001 0.000 0.216 47 A C 2.332 179.949 177.584 0.055 0.000 1.181 47 A CA 1.637 53.706 52.037 0.053 0.000 0.620 47 A CB -0.319 18.703 19.000 0.036 0.000 0.819 47 A HN 0.310 nan 8.150 nan 0.000 0.442 48 K N -1.202 119.234 120.400 0.060 0.000 2.057 48 K HA -0.165 4.156 4.320 0.001 0.000 0.207 48 K C 2.101 178.742 176.600 0.068 0.000 1.049 48 K CA 1.271 57.589 56.287 0.051 0.000 0.931 48 K CB -0.358 32.173 32.500 0.050 0.000 0.714 48 K HN 0.695 nan 8.250 nan 0.000 0.440 49 H N 0.344 119.417 119.070 0.006 0.000 2.457 49 H HA -0.043 4.514 4.556 0.002 0.000 0.297 49 H C 1.362 176.692 175.328 0.004 0.000 1.092 49 H CA 1.475 57.526 56.048 0.004 0.000 1.309 49 H CB 0.257 30.021 29.762 0.004 0.000 1.382 49 H HN 0.204 nan 8.280 nan 0.000 0.535 50 A N -0.277 122.546 122.820 0.004 0.000 2.251 50 A HA 0.246 4.567 4.320 0.001 0.000 0.209 50 A C 1.827 179.385 177.584 -0.043 0.000 1.187 50 A CA 0.898 52.918 52.037 -0.029 0.000 0.823 50 A CB -0.375 18.645 19.000 0.032 0.000 0.846 50 A HN 0.606 nan 8.150 nan 0.000 0.486 51 G N -0.737 108.039 108.800 -0.040 0.000 2.147 51 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 51 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 51 G C 0.189 175.083 174.900 -0.011 0.000 1.005 51 G CA 0.402 45.484 45.100 -0.030 0.000 0.713 51 G HN 0.638 nan 8.290 nan 0.000 0.515 52 R N -0.823 119.678 120.500 0.001 0.000 2.787 52 R HA 0.582 4.923 4.340 0.001 0.000 0.271 52 R C 0.781 177.086 176.300 0.009 0.000 0.993 52 R CA -0.976 55.128 56.100 0.005 0.000 0.993 52 R CB 0.935 31.241 30.300 0.010 0.000 1.155 52 R HN -0.035 nan 8.270 nan 0.000 0.486 53 K N 0.407 120.812 120.400 0.008 0.000 2.367 53 K HA 0.111 4.432 4.320 0.001 0.000 0.194 53 K C -0.038 176.568 176.600 0.010 0.000 1.027 53 K CA 0.545 56.837 56.287 0.009 0.000 1.075 53 K CB 0.862 33.366 32.500 0.006 0.000 0.845 53 K HN 0.503 nan 8.250 nan 0.000 0.529 54 T N 1.917 116.478 114.554 0.011 0.000 2.794 54 T HA 0.369 4.720 4.350 0.001 0.000 0.280 54 T C -0.088 174.621 174.700 0.014 0.000 0.987 54 T CA -0.584 61.522 62.100 0.011 0.000 0.993 54 T CB 1.332 70.205 68.868 0.008 0.000 0.939 54 T HN -0.182 nan 8.240 nan 0.000 0.449 55 I N 3.653 124.232 120.570 0.014 0.000 2.441 55 I HA 0.292 4.462 4.170 0.001 0.000 0.287 55 I C 0.610 176.736 176.117 0.015 0.000 1.049 55 I CA -0.025 61.285 61.300 0.017 0.000 1.381 55 I CB 0.499 38.508 38.000 0.016 0.000 1.409 55 I HN 0.441 nan 8.210 nan 0.000 0.523 56 K N 3.948 124.358 120.400 0.017 0.000 2.258 56 K HA 0.664 4.985 4.320 0.001 0.000 0.236 56 K C 0.911 177.521 176.600 0.016 0.000 1.008 56 K CA -0.618 55.678 56.287 0.015 0.000 0.869 56 K CB 1.406 33.916 32.500 0.015 0.000 1.171 56 K HN 0.547 nan 8.250 nan 0.000 0.447 57 A N 1.369 124.197 122.820 0.013 0.000 1.948 57 A HA -0.246 4.075 4.320 0.001 0.000 0.220 57 A C 1.884 179.478 177.584 0.017 0.000 1.177 57 A CA 2.157 54.203 52.037 0.014 0.000 0.636 57 A CB -0.789 18.218 19.000 0.011 0.000 0.815 57 A HN 0.924 nan 8.150 nan 0.000 0.449 58 E N -0.367 119.844 120.200 0.018 0.000 2.204 58 E HA -0.218 4.133 4.350 0.001 0.000 0.195 58 E C 0.873 177.488 176.600 0.026 0.000 0.990 58 E CA 1.221 57.634 56.400 0.021 0.000 0.821 58 E CB -0.409 29.303 29.700 0.020 0.000 0.750 58 E HN 0.559 nan 8.360 nan 0.000 0.477 59 D N 1.328 121.744 120.400 0.028 0.000 2.117 59 D HA -0.098 4.542 4.640 0.001 0.000 0.198 59 D C 2.086 178.408 176.300 0.037 0.000 0.982 59 D CA 0.768 54.788 54.000 0.034 0.000 0.828 59 D CB -0.034 40.786 40.800 0.034 0.000 0.967 59 D HN 0.236 nan 8.370 nan 0.000 0.464 60 I N 1.621 122.209 120.570 0.031 0.000 2.226 60 I HA -0.166 4.004 4.170 0.001 0.000 0.245 60 I C 2.228 178.369 176.117 0.040 0.000 1.100 60 I CA 1.101 62.421 61.300 0.033 0.000 1.374 60 I CB -0.827 37.185 38.000 0.020 0.000 1.057 60 I HN -0.000 nan 8.210 nan 0.000 0.413 61 E N 0.325 120.545 120.200 0.032 0.000 2.106 61 E HA -0.184 4.166 4.350 0.001 0.000 0.192 61 E C 2.203 178.827 176.600 0.040 0.000 0.984 61 E CA 0.816 57.236 56.400 0.033 0.000 0.806 61 E CB -0.300 29.414 29.700 0.024 0.000 0.750 61 E HN 0.280 nan 8.360 nan 0.000 0.458 62 L N 0.962 122.206 121.223 0.036 0.000 2.072 62 L HA -0.013 4.327 4.340 0.001 0.000 0.205 62 L C 2.229 179.128 176.870 0.047 0.000 1.079 62 L CA 1.751 56.610 54.840 0.032 0.000 0.752 62 L CB -0.819 41.253 42.059 0.022 0.000 0.906 62 L HN 0.016 nan 8.230 nan 0.000 0.436 63 A N -0.527 122.337 122.820 0.072 0.000 1.908 63 A HA -0.259 4.061 4.320 0.001 0.000 0.218 63 A C 2.499 180.221 177.584 0.230 0.000 1.181 63 A CA 1.782 53.901 52.037 0.136 0.000 0.627 63 A CB -0.689 18.396 19.000 0.142 0.000 0.818 63 A HN 0.426 nan 8.150 nan 0.000 0.445 64 R N 0.263 120.866 120.500 0.171 0.000 2.120 64 R HA -0.089 4.251 4.340 0.001 0.000 0.234 64 R C 1.595 178.004 176.300 0.182 0.000 1.123 64 R CA 1.692 57.910 56.100 0.197 0.000 0.975 64 R CB -0.301 30.055 30.300 0.093 0.000 0.866 64 R HN 0.587 nan 8.270 nan 0.000 0.446 65 K N -0.248 120.211 120.400 0.098 0.000 2.365 65 K HA 0.003 4.324 4.320 0.001 0.000 0.199 65 K C 1.913 178.513 176.600 0.001 0.000 1.045 65 K CA 0.867 57.183 56.287 0.048 0.000 0.962 65 K CB 0.033 32.544 32.500 0.019 0.000 0.759 65 K HN 0.199 nan 8.250 nan 0.000 0.469 66 M N -0.034 119.530 119.600 -0.060 0.000 2.630 66 M HA 0.015 4.496 4.480 0.001 0.000 0.254 66 M C -0.102 175.867 176.300 -0.551 0.000 1.092 66 M CA 0.976 56.096 55.300 -0.300 0.000 1.087 66 M CB 0.089 32.404 32.600 -0.474 0.000 1.453 66 M HN -0.061 nan 8.290 nan 0.000 0.509 67 F N 0.000 119.946 119.950 -0.007 0.000 0.000 67 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 67 F CA 0.000 57.997 58.000 -0.006 0.000 0.000 67 F CB 0.000 38.997 39.000 -0.005 0.000 0.000 67 F HN 0.000 nan 8.300 nan 0.000 0.000