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 2xmj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGH EVE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 I N 1.277 121.845 120.570 -0.003 0.000 2.377 3 I HA 0.524 4.701 4.170 0.012 0.000 0.293 3 I C -0.027 176.087 176.117 -0.004 0.000 0.987 3 I CA -0.646 60.652 61.300 -0.003 0.000 1.185 3 I CB 1.862 39.861 38.000 -0.002 0.000 1.341 3 I HN 0.676 nan 8.210 nan 0.000 0.455 4 Q N 6.764 126.561 119.800 -0.004 0.000 2.337 4 Q HA 0.722 5.069 4.340 0.012 0.000 0.266 4 Q C -1.807 174.190 176.000 -0.004 0.000 1.023 4 Q CA -0.624 55.175 55.803 -0.005 0.000 0.829 4 Q CB 2.144 30.878 28.738 -0.005 0.000 1.306 4 Q HN 0.603 nan 8.270 nan 0.000 0.449 5 L N 1.400 122.620 121.223 -0.006 0.000 2.327 5 L HA 0.643 4.991 4.340 0.012 0.000 0.258 5 L C -0.681 176.186 176.870 -0.006 0.000 1.024 5 L CA -0.917 53.921 54.840 -0.004 0.000 0.825 5 L CB 2.791 44.848 42.059 -0.003 0.000 1.386 5 L HN 0.585 nan 8.230 nan 0.000 0.417 6 T N 1.048 115.601 114.554 -0.002 0.000 2.792 6 T HA 0.510 4.867 4.350 0.012 0.000 0.280 6 T C -0.560 174.142 174.700 0.002 0.000 0.990 6 T CA -0.353 61.746 62.100 -0.002 0.000 0.960 6 T CB 1.637 70.505 68.868 0.001 0.000 0.939 6 T HN 0.221 nan 8.240 nan 0.000 0.439 7 V N 6.675 126.587 119.914 -0.003 0.000 2.315 7 V HA 0.249 4.376 4.120 0.012 0.000 0.265 7 V C -1.945 174.158 176.094 0.015 0.000 1.019 7 V CA -1.609 60.694 62.300 0.005 0.000 0.824 7 V CB 1.178 32.984 31.823 -0.028 0.000 1.072 7 V HN 0.598 nan 8.190 nan 0.000 0.448 8 P HA -0.090 nan 4.420 nan 0.000 0.222 8 P C 1.719 179.051 177.300 0.053 0.000 1.147 8 P CA 1.242 64.360 63.100 0.031 0.000 0.790 8 P CB 0.049 31.766 31.700 0.028 0.000 0.780 9 T N -3.267 111.351 114.554 0.106 0.000 3.035 9 T HA -0.005 4.352 4.350 0.012 0.000 0.268 9 T C 0.917 175.731 174.700 0.189 0.000 1.109 9 T CA 0.262 62.473 62.100 0.184 0.000 1.119 9 T CB -0.964 68.074 68.868 0.284 0.000 0.900 9 T HN 0.039 nan 8.240 nan 0.000 0.503 10 I N 2.097 122.696 120.570 0.049 0.000 2.483 10 I HA 0.237 4.414 4.170 0.012 0.000 0.291 10 I C 1.459 177.580 176.117 0.007 0.000 1.112 10 I CA -0.419 60.852 61.300 -0.048 0.000 1.350 10 I CB 0.609 38.524 38.000 -0.141 0.000 1.419 10 I HN 0.228 nan 8.210 nan 0.000 0.523 11 A N 6.272 129.113 122.820 0.036 0.000 2.115 11 A HA 0.180 4.507 4.320 0.012 0.000 0.211 11 A C 0.729 178.321 177.584 0.014 0.000 1.169 11 A CA 0.564 52.618 52.037 0.029 0.000 0.787 11 A CB -0.040 18.985 19.000 0.042 0.000 0.858 11 A HN 0.837 nan 8.150 nan 0.000 0.474 12 C N -4.018 115.286 119.300 0.007 0.000 3.249 12 C HA 0.669 5.137 4.460 0.012 0.000 0.350 12 C C 0.985 175.971 174.990 -0.006 0.000 1.431 12 C CA 0.107 59.126 59.018 0.002 0.000 1.209 12 C CB 0.842 28.588 27.740 0.010 0.000 1.546 12 C HN 0.280 nan 8.230 nan 0.000 0.450 13 E N 1.206 121.403 120.200 -0.005 0.000 2.153 13 E HA -0.005 4.352 4.350 0.012 0.000 0.194 13 E C 2.039 178.634 176.600 -0.008 0.000 0.988 13 E CA 2.459 58.853 56.400 -0.010 0.000 0.811 13 E CB -0.400 29.296 29.700 -0.006 0.000 0.746 13 E HN 0.922 nan 8.360 nan 0.000 0.466 14 A N -0.219 122.603 122.820 0.002 0.000 1.940 14 A HA -0.217 4.110 4.320 0.012 0.000 0.219 14 A C 2.516 180.107 177.584 0.012 0.000 1.176 14 A CA 1.564 53.607 52.037 0.010 0.000 0.631 14 A CB -0.972 18.039 19.000 0.018 0.000 0.814 14 A HN 0.507 nan 8.150 nan 0.000 0.446 15 C N -1.199 118.106 119.300 0.008 0.000 2.466 15 C HA 0.141 4.608 4.460 0.012 0.000 0.278 15 C C 3.301 178.229 174.990 -0.103 0.000 1.288 15 C CA 0.525 59.532 59.018 -0.017 0.000 1.722 15 C CB -1.325 26.402 27.740 -0.023 0.000 2.017 15 C HN 0.717 nan 8.230 nan 0.000 0.488 16 A N 0.769 123.541 122.820 -0.080 0.000 1.908 16 A HA -0.235 4.093 4.320 0.012 0.000 0.218 16 A C 2.038 179.589 177.584 -0.054 0.000 1.181 16 A CA 2.288 54.277 52.037 -0.079 0.000 0.627 16 A CB -0.587 18.382 19.000 -0.051 0.000 0.818 16 A HN 0.559 nan 8.150 nan 0.000 0.445 17 E N 0.259 120.441 120.200 -0.030 0.000 2.077 17 E HA -0.056 4.302 4.350 0.012 0.000 0.193 17 E C 2.026 178.620 176.600 -0.010 0.000 0.989 17 E CA 1.626 58.017 56.400 -0.016 0.000 0.800 17 E CB -0.517 29.179 29.700 -0.006 0.000 0.746 17 E HN 0.462 nan 8.360 nan 0.000 0.452 18 A N -0.015 122.804 122.820 -0.002 0.000 1.898 18 A HA -0.113 4.214 4.320 0.012 0.000 0.216 18 A C 2.524 180.114 177.584 0.010 0.000 1.181 18 A CA 1.577 53.626 52.037 0.020 0.000 0.620 18 A CB -0.767 18.270 19.000 0.062 0.000 0.819 18 A HN 0.191 nan 8.150 nan 0.000 0.442 19 V N -0.196 119.696 119.914 -0.037 0.000 2.343 19 V HA -0.231 3.897 4.120 0.012 0.000 0.247 19 V C 2.747 178.825 176.094 -0.027 0.000 1.051 19 V CA 2.469 64.741 62.300 -0.048 0.000 1.036 19 V CB -1.203 30.534 31.823 -0.144 0.000 0.654 19 V HN 0.612 nan 8.190 nan 0.000 0.451 20 T N -0.424 114.112 114.554 -0.029 0.000 2.708 20 T HA -0.229 4.128 4.350 0.012 0.000 0.266 20 T C 1.951 176.647 174.700 -0.007 0.000 1.037 20 T CA 1.639 63.728 62.100 -0.018 0.000 1.146 20 T CB -0.218 68.639 68.868 -0.018 0.000 0.865 20 T HN 0.461 nan 8.240 nan 0.000 0.435 21 K N 0.969 121.368 120.400 -0.002 0.000 2.097 21 K HA 0.053 4.380 4.320 0.012 0.000 0.206 21 K C 2.615 179.219 176.600 0.007 0.000 1.049 21 K CA 1.065 57.354 56.287 0.004 0.000 0.933 21 K CB -0.247 32.257 32.500 0.007 0.000 0.717 21 K HN 0.274 nan 8.250 nan 0.000 0.442 22 A N 0.898 123.725 122.820 0.012 0.000 1.933 22 A HA -0.125 4.202 4.320 0.012 0.000 0.218 22 A C 2.332 179.923 177.584 0.011 0.000 1.175 22 A CA 1.398 53.445 52.037 0.017 0.000 0.628 22 A CB -0.578 18.439 19.000 0.029 0.000 0.814 22 A HN 0.069 nan 8.150 nan 0.000 0.444 23 V N -0.169 119.748 119.914 0.005 0.000 2.307 23 V HA -0.297 3.831 4.120 0.012 0.000 0.245 23 V C 2.563 178.659 176.094 0.002 0.000 1.045 23 V CA 2.206 64.508 62.300 0.002 0.000 1.024 23 V CB -0.910 30.911 31.823 -0.003 0.000 0.651 23 V HN 0.646 nan 8.190 nan 0.000 0.449 24 Q N -0.140 119.661 119.800 0.001 0.000 2.291 24 Q HA -0.194 4.153 4.340 0.012 0.000 0.206 24 Q C 2.168 178.170 176.000 0.002 0.000 0.976 24 Q CA 1.354 57.158 55.803 0.001 0.000 0.875 24 Q CB -0.388 28.350 28.738 -0.000 0.000 0.927 24 Q HN 0.740 nan 8.270 nan 0.000 0.450 25 N N 0.225 118.927 118.700 0.004 0.000 2.289 25 N HA -0.176 4.571 4.740 0.012 0.000 0.184 25 N C 1.231 176.743 175.510 0.004 0.000 1.016 25 N CA 0.723 53.776 53.050 0.005 0.000 0.872 25 N CB 0.328 38.819 38.487 0.007 0.000 0.973 25 N HN 0.195 nan 8.380 nan 0.000 0.433 26 E N -0.124 120.079 120.200 0.004 0.000 2.251 26 E HA -0.005 4.352 4.350 0.012 0.000 0.194 26 E C -0.409 176.192 176.600 0.002 0.000 0.964 26 E CA 0.479 56.881 56.400 0.004 0.000 0.868 26 E CB 0.250 29.952 29.700 0.004 0.000 0.828 26 E HN 0.288 nan 8.360 nan 0.000 0.481 27 D N -0.456 119.945 120.400 0.002 0.000 2.386 27 D HA 0.304 4.951 4.640 0.012 0.000 0.247 27 D C 0.321 176.621 176.300 0.000 0.000 1.336 27 D CA -0.234 53.767 54.000 0.001 0.000 0.976 27 D CB 1.156 41.956 40.800 0.000 0.000 1.257 27 D HN -0.089 nan 8.370 nan 0.000 0.570 28 A N 3.132 125.952 122.820 0.001 0.000 2.070 28 A HA -0.168 4.160 4.320 0.012 0.000 0.220 28 A C 1.614 179.197 177.584 -0.000 0.000 1.159 28 A CA 1.269 53.306 52.037 0.000 0.000 0.656 28 A CB -0.101 18.899 19.000 0.001 0.000 0.800 28 A HN 0.516 nan 8.150 nan 0.000 0.453 29 Q N -0.278 119.522 119.800 -0.001 0.000 2.403 29 Q HA 0.405 4.753 4.340 0.012 0.000 0.203 29 Q C 0.803 176.802 176.000 -0.002 0.000 0.932 29 Q CA 0.577 56.379 55.803 -0.001 0.000 0.945 29 Q CB -0.288 28.449 28.738 -0.001 0.000 1.045 29 Q HN 0.607 nan 8.270 nan 0.000 0.511 30 A N 0.868 123.687 122.820 -0.002 0.000 2.445 30 A HA 0.429 4.757 4.320 0.012 0.000 0.242 30 A C 0.313 177.895 177.584 -0.004 0.000 1.075 30 A CA 0.107 52.142 52.037 -0.003 0.000 0.777 30 A CB 0.139 19.138 19.000 -0.003 0.000 1.013 30 A HN 0.271 nan 8.150 nan 0.000 0.493 31 T N -1.212 113.339 114.554 -0.005 0.000 2.893 31 T HA 0.685 5.043 4.350 0.012 0.000 0.291 31 T C -0.747 173.948 174.700 -0.008 0.000 1.028 31 T CA -0.703 61.393 62.100 -0.006 0.000 0.995 31 T CB 1.430 70.295 68.868 -0.005 0.000 1.051 31 T HN 0.801 nan 8.240 nan 0.000 0.470 32 V N 2.220 122.128 119.914 -0.010 0.000 2.686 32 V HA 0.612 4.739 4.120 0.012 0.000 0.306 32 V C -0.843 175.242 176.094 -0.015 0.000 1.065 32 V CA -0.772 61.520 62.300 -0.014 0.000 0.894 32 V CB 1.853 33.665 31.823 -0.018 0.000 1.004 32 V HN 0.998 nan 8.190 nan 0.000 0.424 33 Q N 2.773 122.564 119.800 -0.016 0.000 2.353 33 Q HA 0.735 5.083 4.340 0.012 0.000 0.268 33 Q C -1.973 174.015 176.000 -0.020 0.000 1.045 33 Q CA -0.414 55.379 55.803 -0.016 0.000 0.811 33 Q CB 2.446 31.177 28.738 -0.012 0.000 1.305 33 Q HN 0.602 nan 8.270 nan 0.000 0.447 34 V N 3.472 123.372 119.914 -0.023 0.000 2.588 34 V HA 0.314 4.441 4.120 0.012 0.000 0.304 34 V C -0.490 175.591 176.094 -0.022 0.000 1.042 34 V CA -0.879 61.404 62.300 -0.028 0.000 0.877 34 V CB 1.912 33.711 31.823 -0.041 0.000 0.996 34 V HN 0.735 nan 8.190 nan 0.000 0.425 35 D N 3.641 124.029 120.400 -0.020 0.000 2.280 35 D HA 0.335 4.982 4.640 0.012 0.000 0.236 35 D C 0.675 176.965 176.300 -0.016 0.000 1.082 35 D CA -0.359 53.632 54.000 -0.015 0.000 0.834 35 D CB 1.961 42.754 40.800 -0.011 0.000 1.100 35 D HN 0.473 nan 8.370 nan 0.000 0.486 36 L N 2.738 123.952 121.223 -0.014 0.000 2.552 36 L HA -0.033 4.314 4.340 0.012 0.000 0.227 36 L C 1.961 178.827 176.870 -0.007 0.000 1.146 36 L CA 0.554 55.386 54.840 -0.013 0.000 0.858 36 L CB 0.064 42.117 42.059 -0.010 0.000 0.969 36 L HN 0.394 nan 8.230 nan 0.000 0.451 37 T N -1.638 112.912 114.554 -0.006 0.000 3.046 37 T HA -0.052 4.305 4.350 0.012 0.000 0.242 37 T C 2.005 176.703 174.700 -0.003 0.000 1.018 37 T CA 1.117 63.215 62.100 -0.003 0.000 1.131 37 T CB 0.228 69.095 68.868 -0.002 0.000 0.904 37 T HN 0.413 nan 8.240 nan 0.000 0.459 38 S N 1.154 116.851 115.700 -0.005 0.000 2.461 38 S HA 0.018 4.495 4.470 0.012 0.000 0.228 38 S C 0.889 175.486 174.600 -0.005 0.000 1.005 38 S CA 0.391 58.588 58.200 -0.004 0.000 0.942 38 S CB -0.190 63.007 63.200 -0.005 0.000 0.776 38 S HN 0.311 nan 8.310 nan 0.000 0.514 39 K N -0.130 120.264 120.400 -0.009 0.000 3.391 39 K HA -0.129 4.198 4.320 0.012 0.000 0.307 39 K C -0.753 175.838 176.600 -0.016 0.000 1.304 39 K CA 0.959 57.238 56.287 -0.013 0.000 0.904 39 K CB -2.299 30.198 32.500 -0.006 0.000 1.293 39 K HN 0.598 nan 8.250 nan 0.000 0.470 40 K N 1.147 121.539 120.400 -0.014 0.000 2.322 40 K HA 0.335 4.662 4.320 0.012 0.000 0.283 40 K C 0.215 176.803 176.600 -0.020 0.000 1.042 40 K CA -0.286 55.993 56.287 -0.014 0.000 0.958 40 K CB 1.217 33.711 32.500 -0.010 0.000 0.984 40 K HN -0.128 nan 8.250 nan 0.000 0.473 41 V N 3.383 123.284 119.914 -0.021 0.000 2.357 41 V HA 0.174 4.301 4.120 0.012 0.000 0.284 41 V C -0.308 175.776 176.094 -0.017 0.000 1.018 41 V CA -0.705 61.580 62.300 -0.025 0.000 0.841 41 V CB 1.542 33.345 31.823 -0.033 0.000 0.991 41 V HN 0.746 nan 8.190 nan 0.000 0.437 42 T N 6.863 121.407 114.554 -0.016 0.000 2.772 42 T HA 0.671 5.028 4.350 0.012 0.000 0.288 42 T C -0.284 174.409 174.700 -0.011 0.000 0.994 42 T CA -0.069 62.024 62.100 -0.011 0.000 0.951 42 T CB 0.679 69.541 68.868 -0.010 0.000 0.933 42 T HN 0.385 nan 8.240 nan 0.000 0.447 43 I N 2.706 123.270 120.570 -0.009 0.000 2.406 43 I HA 0.346 4.523 4.170 0.012 0.000 0.290 43 I C 0.175 176.289 176.117 -0.006 0.000 0.999 43 I CA -0.659 60.636 61.300 -0.008 0.000 1.124 43 I CB 1.996 39.992 38.000 -0.008 0.000 1.289 43 I HN 0.448 nan 8.210 nan 0.000 0.441 44 T N 4.299 118.850 114.554 -0.005 0.000 2.821 44 T HA 0.521 4.878 4.350 0.012 0.000 0.307 44 T C -0.358 174.340 174.700 -0.003 0.000 1.034 44 T CA -0.444 61.653 62.100 -0.004 0.000 0.953 44 T CB 0.825 69.691 68.868 -0.004 0.000 0.968 44 T HN 0.625 nan 8.240 nan 0.000 0.462 45 S N 1.213 116.911 115.700 -0.003 0.000 2.615 45 S HA 0.642 5.119 4.470 0.012 0.000 0.269 45 S C 0.650 175.250 174.600 -0.001 0.000 1.161 45 S CA -0.098 58.101 58.200 -0.002 0.000 0.817 45 S CB 0.840 64.039 63.200 -0.002 0.000 1.131 45 S HN 0.614 nan 8.310 nan 0.000 0.467 46 A N 1.422 124.241 122.820 -0.001 0.000 2.208 46 A HA 0.396 4.724 4.320 0.012 0.000 0.209 46 A C 0.525 178.109 177.584 0.000 0.000 1.161 46 A CA 0.249 52.286 52.037 -0.000 0.000 0.782 46 A CB -0.637 18.363 19.000 -0.000 0.000 0.816 46 A HN 0.639 nan 8.150 nan 0.000 0.477 47 L N -0.084 121.139 121.223 0.000 0.000 2.395 47 L HA 0.477 4.824 4.340 0.012 0.000 0.269 47 L C 1.129 177.999 176.870 0.001 0.000 1.133 47 L CA -0.495 54.345 54.840 0.001 0.000 0.812 47 L CB 0.860 42.920 42.059 0.001 0.000 1.125 47 L HN 0.270 nan 8.230 nan 0.000 0.452 48 G N 0.279 109.080 108.800 0.001 0.000 2.557 48 G HA2 0.131 4.099 3.960 0.012 0.000 0.292 48 G HA3 0.131 4.099 3.960 0.012 0.000 0.292 48 G C 0.532 175.433 174.900 0.001 0.000 1.237 48 G CA -0.338 44.762 45.100 0.001 0.000 0.978 48 G HN 0.833 nan 8.290 nan 0.000 0.498 49 E N -0.748 119.453 120.200 0.001 0.000 2.110 49 E HA -0.147 4.211 4.350 0.012 0.000 0.193 49 E C 1.952 178.553 176.600 0.003 0.000 0.988 49 E CA 1.225 57.627 56.400 0.002 0.000 0.804 49 E CB 0.079 29.780 29.700 0.002 0.000 0.745 49 E HN 0.447 nan 8.360 nan 0.000 0.458 50 E N 0.636 120.838 120.200 0.003 0.000 2.072 50 E HA -0.183 4.175 4.350 0.012 0.000 0.191 50 E C 2.116 178.719 176.600 0.005 0.000 0.985 50 E CA 0.961 57.363 56.400 0.004 0.000 0.801 50 E CB -0.236 29.466 29.700 0.003 0.000 0.750 50 E HN 0.448 nan 8.360 nan 0.000 0.452 51 Q N 0.235 120.037 119.800 0.004 0.000 2.096 51 Q HA -0.099 4.248 4.340 0.012 0.000 0.204 51 Q C 2.434 178.437 176.000 0.006 0.000 0.982 51 Q CA 1.063 56.868 55.803 0.004 0.000 0.850 51 Q CB -0.139 28.601 28.738 0.003 0.000 0.901 51 Q HN 0.242 nan 8.270 nan 0.000 0.422 52 L N -0.111 121.115 121.223 0.005 0.000 2.072 52 L HA -0.151 4.196 4.340 0.012 0.000 0.205 52 L C 2.474 179.349 176.870 0.008 0.000 1.079 52 L CA 1.004 55.847 54.840 0.005 0.000 0.752 52 L CB -0.281 41.779 42.059 0.002 0.000 0.906 52 L HN 0.138 nan 8.230 nan 0.000 0.436 53 R N -0.641 119.864 120.500 0.008 0.000 2.091 53 R HA -0.144 4.203 4.340 0.012 0.000 0.238 53 R C 2.282 178.591 176.300 0.015 0.000 1.136 53 R CA 1.960 58.067 56.100 0.012 0.000 0.959 53 R CB -0.615 29.691 30.300 0.010 0.000 0.856 53 R HN 0.305 nan 8.270 nan 0.000 0.437 54 T N 0.613 115.174 114.554 0.012 0.000 2.777 54 T HA -0.088 4.269 4.350 0.012 0.000 0.266 54 T C 1.884 176.593 174.700 0.015 0.000 1.040 54 T CA 1.279 63.386 62.100 0.012 0.000 1.141 54 T CB -0.171 68.702 68.868 0.009 0.000 0.868 54 T HN 0.379 nan 8.240 nan 0.000 0.444 55 A N 1.240 124.069 122.820 0.015 0.000 1.902 55 A HA -0.001 4.326 4.320 0.012 0.000 0.217 55 A C 2.244 179.845 177.584 0.028 0.000 1.181 55 A CA 1.167 53.215 52.037 0.018 0.000 0.623 55 A CB -0.730 18.278 19.000 0.013 0.000 0.818 55 A HN 0.533 nan 8.150 nan 0.000 0.443 56 I N -0.297 120.292 120.570 0.030 0.000 2.394 56 I HA -0.230 3.947 4.170 0.012 0.000 0.251 56 I C 2.888 179.047 176.117 0.069 0.000 1.136 56 I CA 0.852 62.182 61.300 0.051 0.000 1.425 56 I CB -0.316 37.706 38.000 0.037 0.000 1.079 56 I HN 0.354 nan 8.210 nan 0.000 0.425 57 A N 0.827 123.674 122.820 0.045 0.000 1.933 57 A HA -0.231 4.096 4.320 0.012 0.000 0.218 57 A C 2.509 180.108 177.584 0.025 0.000 1.175 57 A CA 2.056 54.114 52.037 0.034 0.000 0.628 57 A CB -0.806 18.206 19.000 0.021 0.000 0.814 57 A HN 0.507 nan 8.150 nan 0.000 0.444 58 S N 0.031 115.746 115.700 0.025 0.000 2.419 58 S HA 0.073 4.550 4.470 0.012 0.000 0.233 58 S C 1.739 176.353 174.600 0.025 0.000 1.016 58 S CA 1.272 59.483 58.200 0.019 0.000 0.974 58 S CB -0.439 62.771 63.200 0.017 0.000 0.786 58 S HN 0.935 nan 8.310 nan 0.000 0.492 59 A N 0.219 123.069 122.820 0.049 0.000 2.251 59 A HA 0.573 4.901 4.320 0.012 0.000 0.209 59 A C 1.682 179.295 177.584 0.048 0.000 1.187 59 A CA 0.524 52.607 52.037 0.077 0.000 0.823 59 A CB -1.067 18.018 19.000 0.142 0.000 0.846 59 A HN 1.587 nan 8.150 nan 0.000 0.486 60 G N -1.243 107.551 108.800 -0.009 0.000 2.141 60 G HA2 -0.200 3.767 3.960 0.012 0.000 0.242 60 G HA3 -0.200 3.767 3.960 0.012 0.000 0.242 60 G C 0.030 174.777 174.900 -0.255 0.000 0.982 60 G CA 0.314 45.343 45.100 -0.118 0.000 0.662 60 G HN 0.663 nan 8.290 nan 0.000 0.527 61 H N -0.122 118.948 119.070 -0.000 0.000 2.567 61 H HA 0.644 5.200 4.556 -0.000 0.000 0.345 61 H C -0.710 174.618 175.328 -0.000 0.000 1.169 61 H CA -0.109 55.939 56.048 -0.000 0.000 1.227 61 H CB 1.956 31.718 29.762 -0.000 0.000 1.607 61 H HN 0.168 nan 8.280 nan 0.000 0.534 62 E N 0.888 121.161 120.200 0.123 0.000 2.183 62 E HA 0.368 4.726 4.350 0.012 0.000 0.271 62 E C -0.697 175.939 176.600 0.060 0.000 0.919 62 E CA -0.802 55.637 56.400 0.065 0.000 0.781 62 E CB 2.390 32.110 29.700 0.034 0.000 1.140 62 E HN 0.343 nan 8.360 nan 0.000 0.402 63 V N 2.545 122.484 119.914 0.040 0.000 2.398 63 V HA 0.310 4.437 4.120 0.012 0.000 0.286 63 V C 0.788 176.893 176.094 0.020 0.000 1.026 63 V CA -0.714 61.603 62.300 0.028 0.000 0.868 63 V CB 1.576 33.413 31.823 0.023 0.000 0.982 63 V HN 0.713 nan 8.190 nan 0.000 0.443 64 E N 0.000 120.209 120.200 0.016 0.000 2.725 64 E HA 0.000 4.357 4.350 0.012 0.000 0.291 64 E CA 0.000 56.407 56.400 0.011 0.000 0.976 64 E CB 0.000 29.705 29.700 0.009 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440