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 1b67_1_A DATA FIRST_RESID 2 DATA SEQUENCE GELPIAPIGR IIKNAGAERV SDDARIALAK VLEEMGEEIA SEAVKLAKHA DATA SEQUENCE GRKTIKAEDI ELARKMFK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 E N -0.255 119.944 120.200 -0.001 0.000 2.158 3 E HA 0.089 4.437 4.350 -0.004 0.000 0.191 3 E C 1.020 177.619 176.600 -0.003 0.000 0.982 3 E CA 0.261 56.660 56.400 -0.001 0.000 0.823 3 E CB 0.067 29.767 29.700 0.001 0.000 0.766 3 E HN 0.311 nan 8.360 nan 0.000 0.468 4 L N 4.059 125.279 121.223 -0.005 0.000 2.410 4 L HA 0.131 4.469 4.340 -0.004 0.000 0.273 4 L C -1.874 174.993 176.870 -0.006 0.000 1.152 4 L CA -1.577 53.259 54.840 -0.006 0.000 0.855 4 L CB -0.015 42.038 42.059 -0.010 0.000 1.129 4 L HN -0.099 nan 8.230 nan 0.000 0.463 5 P HA 0.119 nan 4.420 nan 0.000 0.275 5 P C 0.558 177.854 177.300 -0.007 0.000 1.228 5 P CA -0.458 62.639 63.100 -0.005 0.000 0.786 5 P CB 1.276 32.974 31.700 -0.004 0.000 0.927 6 I N 1.034 121.601 120.570 -0.006 0.000 2.716 6 I HA -0.098 4.070 4.170 -0.004 0.000 0.259 6 I C 2.231 178.344 176.117 -0.007 0.000 1.172 6 I CA 0.932 62.227 61.300 -0.007 0.000 1.478 6 I CB -1.907 36.089 38.000 -0.007 0.000 1.104 6 I HN 0.355 nan 8.210 nan 0.000 0.439 7 A N 2.336 125.153 122.820 -0.006 0.000 1.858 7 A HA -0.109 4.209 4.320 -0.004 0.000 0.216 7 A C 0.115 177.696 177.584 -0.006 0.000 1.190 7 A CA 1.677 53.711 52.037 -0.005 0.000 0.617 7 A CB -2.078 16.920 19.000 -0.004 0.000 0.827 7 A HN 0.282 nan 8.150 nan 0.000 0.443 8 P HA -0.119 nan 4.420 nan 0.000 0.219 8 P C 1.199 178.494 177.300 -0.009 0.000 1.146 8 P CA 0.770 63.865 63.100 -0.007 0.000 0.808 8 P CB -0.101 31.595 31.700 -0.007 0.000 0.779 9 I N -0.798 119.766 120.570 -0.010 0.000 2.406 9 I HA -0.022 4.146 4.170 -0.004 0.000 0.249 9 I C 2.427 178.537 176.117 -0.012 0.000 1.122 9 I CA 1.545 62.838 61.300 -0.013 0.000 1.431 9 I CB -2.070 35.921 38.000 -0.014 0.000 1.087 9 I HN 0.001 nan 8.210 nan 0.000 0.424 10 G N 0.836 109.630 108.800 -0.010 0.000 2.432 10 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.219 10 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.219 10 G C 1.902 176.797 174.900 -0.008 0.000 1.135 10 G CA 0.237 45.331 45.100 -0.009 0.000 0.767 10 G HN 0.300 nan 8.290 nan 0.000 0.550 11 R N -0.278 120.218 120.500 -0.007 0.000 2.115 11 R HA 0.079 4.416 4.340 -0.004 0.000 0.230 11 R C 2.528 178.823 176.300 -0.008 0.000 1.111 11 R CA 0.783 56.879 56.100 -0.007 0.000 0.976 11 R CB -0.320 29.977 30.300 -0.006 0.000 0.870 11 R HN 0.395 nan 8.270 nan 0.000 0.445 12 I N 0.607 121.171 120.570 -0.009 0.000 2.208 12 I HA -0.306 3.862 4.170 -0.004 0.000 0.245 12 I C 2.138 178.249 176.117 -0.010 0.000 1.097 12 I CA 1.467 62.761 61.300 -0.010 0.000 1.363 12 I CB -0.217 37.775 38.000 -0.013 0.000 1.051 12 I HN 0.149 nan 8.210 nan 0.000 0.413 13 I N 0.408 120.972 120.570 -0.010 0.000 2.286 13 I HA -0.236 3.931 4.170 -0.004 0.000 0.245 13 I C 2.445 178.557 176.117 -0.008 0.000 1.104 13 I CA 1.248 62.542 61.300 -0.010 0.000 1.397 13 I CB -0.375 37.619 38.000 -0.010 0.000 1.072 13 I HN 0.120 nan 8.210 nan 0.000 0.417 14 K N 0.775 121.171 120.400 -0.007 0.000 2.097 14 K HA -0.135 4.183 4.320 -0.004 0.000 0.206 14 K C 1.671 178.268 176.600 -0.005 0.000 1.049 14 K CA 1.295 57.579 56.287 -0.006 0.000 0.933 14 K CB -0.165 32.332 32.500 -0.005 0.000 0.717 14 K HN 0.260 nan 8.250 nan 0.000 0.442 15 N N 0.438 119.135 118.700 -0.006 0.000 2.494 15 N HA -0.041 4.697 4.740 -0.004 0.000 0.182 15 N C 1.136 176.643 175.510 -0.005 0.000 1.076 15 N CA 0.603 53.650 53.050 -0.005 0.000 0.908 15 N CB 0.167 38.651 38.487 -0.005 0.000 0.967 15 N HN 0.148 nan 8.380 nan 0.000 0.449 16 A N -0.302 122.514 122.820 -0.006 0.000 2.208 16 A HA 0.411 4.729 4.320 -0.004 0.000 0.209 16 A C 1.498 179.079 177.584 -0.005 0.000 1.161 16 A CA 0.930 52.963 52.037 -0.006 0.000 0.782 16 A CB -0.076 18.919 19.000 -0.008 0.000 0.816 16 A HN 0.293 nan 8.150 nan 0.000 0.477 17 G N -2.426 106.371 108.800 -0.005 0.000 2.205 17 G HA2 0.194 4.151 3.960 -0.004 0.000 0.180 17 G HA3 0.194 4.151 3.960 -0.004 0.000 0.180 17 G C 0.341 175.238 174.900 -0.004 0.000 1.004 17 G CA -0.047 45.051 45.100 -0.004 0.000 0.670 17 G HN 1.428 nan 8.290 nan 0.000 0.496 18 A N 0.451 123.268 122.820 -0.005 0.000 2.492 18 A HA 0.612 4.930 4.320 -0.004 0.000 0.254 18 A C 1.105 178.686 177.584 -0.004 0.000 1.091 18 A CA 1.270 53.304 52.037 -0.005 0.000 0.768 18 A CB 0.329 19.326 19.000 -0.005 0.000 1.028 18 A HN 0.509 nan 8.150 nan 0.000 0.498 19 E N 1.572 121.770 120.200 -0.003 0.000 2.051 19 E HA -0.111 4.236 4.350 -0.004 0.000 0.192 19 E C 0.931 177.529 176.600 -0.003 0.000 0.991 19 E CA 1.149 57.547 56.400 -0.003 0.000 0.799 19 E CB 0.123 29.822 29.700 -0.003 0.000 0.748 19 E HN 0.672 nan 8.360 nan 0.000 0.449 20 R N -0.779 119.719 120.500 -0.003 0.000 2.651 20 R HA 0.428 4.765 4.340 -0.004 0.000 0.278 20 R C -1.961 174.336 176.300 -0.004 0.000 1.010 20 R CA -0.601 55.497 56.100 -0.004 0.000 0.896 20 R CB 2.165 32.463 30.300 -0.003 0.000 1.211 20 R HN -0.093 nan 8.270 nan 0.000 0.456 21 V N 3.159 123.070 119.914 -0.004 0.000 2.525 21 V HA 0.298 4.415 4.120 -0.004 0.000 0.299 21 V C 0.011 176.102 176.094 -0.005 0.000 1.034 21 V CA -0.824 61.473 62.300 -0.005 0.000 0.863 21 V CB 1.627 33.446 31.823 -0.006 0.000 0.999 21 V HN 0.972 nan 8.190 nan 0.000 0.423 22 S N 2.217 117.914 115.700 -0.005 0.000 2.584 22 S HA 0.323 4.791 4.470 -0.004 0.000 0.270 22 S C 1.167 175.764 174.600 -0.005 0.000 1.346 22 S CA 0.445 58.642 58.200 -0.005 0.000 1.018 22 S CB 1.082 64.279 63.200 -0.004 0.000 0.899 22 S HN 0.932 nan 8.310 nan 0.000 0.542 23 D N 0.728 121.126 120.400 -0.005 0.000 2.144 23 D HA -0.003 4.635 4.640 -0.004 0.000 0.200 23 D C 1.902 178.199 176.300 -0.005 0.000 0.978 23 D CA 1.820 55.817 54.000 -0.005 0.000 0.833 23 D CB -1.875 38.922 40.800 -0.004 0.000 0.961 23 D HN 0.922 nan 8.370 nan 0.000 0.470 24 D N 0.017 120.414 120.400 -0.005 0.000 2.158 24 D HA 0.133 4.771 4.640 -0.004 0.000 0.197 24 D C 2.424 178.719 176.300 -0.007 0.000 0.995 24 D CA 2.585 56.582 54.000 -0.006 0.000 0.846 24 D CB -0.646 40.151 40.800 -0.005 0.000 0.941 24 D HN 0.734 nan 8.370 nan 0.000 0.456 25 A N 0.202 123.017 122.820 -0.007 0.000 1.898 25 A HA -0.062 4.256 4.320 -0.004 0.000 0.216 25 A C 2.313 179.891 177.584 -0.011 0.000 1.181 25 A CA 1.669 53.701 52.037 -0.009 0.000 0.620 25 A CB -0.400 18.595 19.000 -0.008 0.000 0.819 25 A HN 0.459 nan 8.150 nan 0.000 0.442 26 R N -0.487 120.007 120.500 -0.010 0.000 2.083 26 R HA -0.118 4.219 4.340 -0.004 0.000 0.237 26 R C 1.986 178.279 176.300 -0.011 0.000 1.137 26 R CA 1.827 57.921 56.100 -0.010 0.000 0.951 26 R CB -0.577 29.717 30.300 -0.009 0.000 0.851 26 R HN 0.582 nan 8.270 nan 0.000 0.434 27 I N 0.522 121.086 120.570 -0.010 0.000 2.315 27 I HA -0.228 3.940 4.170 -0.004 0.000 0.248 27 I C 2.637 178.746 176.117 -0.012 0.000 1.117 27 I CA 1.142 62.437 61.300 -0.010 0.000 1.404 27 I CB -0.407 37.589 38.000 -0.007 0.000 1.071 27 I HN 0.190 nan 8.210 nan 0.000 0.419 28 A N 0.730 123.543 122.820 -0.012 0.000 1.908 28 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 28 A C 2.257 179.829 177.584 -0.021 0.000 1.181 28 A CA 1.656 53.684 52.037 -0.015 0.000 0.627 28 A CB -0.770 18.221 19.000 -0.013 0.000 0.818 28 A HN 0.381 nan 8.150 nan 0.000 0.445 29 L N -0.441 120.769 121.223 -0.021 0.000 2.072 29 L HA 0.052 4.390 4.340 -0.004 0.000 0.205 29 L C 2.664 179.516 176.870 -0.030 0.000 1.079 29 L CA 2.002 56.825 54.840 -0.028 0.000 0.752 29 L CB -0.856 41.188 42.059 -0.026 0.000 0.906 29 L HN 0.333 nan 8.230 nan 0.000 0.436 30 A N -0.632 122.174 122.820 -0.023 0.000 1.933 30 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 30 A C 2.355 179.925 177.584 -0.024 0.000 1.175 30 A CA 1.973 53.997 52.037 -0.022 0.000 0.628 30 A CB -0.484 18.507 19.000 -0.016 0.000 0.814 30 A HN 0.492 nan 8.150 nan 0.000 0.444 31 K N -0.630 119.757 120.400 -0.021 0.000 2.057 31 K HA -0.027 4.290 4.320 -0.004 0.000 0.206 31 K C 1.879 178.462 176.600 -0.029 0.000 1.050 31 K CA 1.246 57.521 56.287 -0.020 0.000 0.935 31 K CB -0.291 32.200 32.500 -0.014 0.000 0.715 31 K HN 0.290 nan 8.250 nan 0.000 0.439 32 V N 1.857 121.748 119.914 -0.040 0.000 2.343 32 V HA -0.237 3.881 4.120 -0.004 0.000 0.247 32 V C 2.166 178.208 176.094 -0.087 0.000 1.051 32 V CA 1.605 63.868 62.300 -0.062 0.000 1.036 32 V CB -0.337 31.446 31.823 -0.066 0.000 0.654 32 V HN 0.283 nan 8.190 nan 0.000 0.451 33 L N -0.407 120.771 121.223 -0.075 0.000 2.093 33 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 33 L C 2.542 179.375 176.870 -0.062 0.000 1.085 33 L CA 1.771 56.561 54.840 -0.083 0.000 0.755 33 L CB -0.497 41.525 42.059 -0.061 0.000 0.904 33 L HN 0.400 nan 8.230 nan 0.000 0.435 34 E N 0.412 120.589 120.200 -0.039 0.000 2.072 34 E HA -0.288 4.060 4.350 -0.004 0.000 0.191 34 E C 2.019 178.611 176.600 -0.014 0.000 0.985 34 E CA 1.313 57.701 56.400 -0.021 0.000 0.801 34 E CB 0.168 29.860 29.700 -0.013 0.000 0.750 34 E HN 0.345 nan 8.360 nan 0.000 0.452 35 E N 0.381 120.569 120.200 -0.020 0.000 2.051 35 E HA -0.197 4.150 4.350 -0.004 0.000 0.192 35 E C 1.948 178.552 176.600 0.007 0.000 0.991 35 E CA 1.738 58.138 56.400 -0.000 0.000 0.799 35 E CB -0.189 29.509 29.700 -0.003 0.000 0.748 35 E HN 0.330 nan 8.360 nan 0.000 0.449 36 M N -0.278 119.275 119.600 -0.078 0.000 2.117 36 M HA -0.054 4.424 4.480 -0.004 0.000 0.262 36 M C 2.344 178.651 176.300 0.013 0.000 1.065 36 M CA 1.732 56.934 55.300 -0.163 0.000 1.114 36 M CB -0.618 31.681 32.600 -0.501 0.000 1.361 36 M HN 0.322 nan 8.290 nan 0.000 0.408 37 G N 0.203 108.997 108.800 -0.010 0.000 2.440 37 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.218 37 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.218 37 G C 1.347 176.279 174.900 0.054 0.000 1.154 37 G CA 0.950 46.065 45.100 0.026 0.000 0.767 37 G HN 0.508 nan 8.290 nan 0.000 0.552 38 E N 0.335 120.564 120.200 0.048 0.000 2.110 38 E HA -0.105 4.243 4.350 -0.004 0.000 0.193 38 E C 2.470 179.117 176.600 0.077 0.000 0.988 38 E CA 1.077 57.508 56.400 0.052 0.000 0.804 38 E CB -0.076 29.648 29.700 0.041 0.000 0.745 38 E HN 0.594 nan 8.360 nan 0.000 0.458 39 E N 0.565 120.839 120.200 0.123 0.000 2.072 39 E HA -0.147 4.200 4.350 -0.004 0.000 0.191 39 E C 2.140 178.818 176.600 0.131 0.000 0.985 39 E CA 0.726 57.212 56.400 0.144 0.000 0.801 39 E CB -0.056 29.794 29.700 0.250 0.000 0.750 39 E HN 0.249 nan 8.360 nan 0.000 0.452 40 I N 1.305 121.989 120.570 0.190 0.000 2.179 40 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 40 I C 2.538 178.700 176.117 0.076 0.000 1.088 40 I CA 1.097 62.481 61.300 0.140 0.000 1.357 40 I CB -0.289 37.814 38.000 0.171 0.000 1.051 40 I HN 0.090 nan 8.210 nan 0.000 0.409 41 A N -0.247 122.614 122.820 0.068 0.000 1.930 41 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 41 A C 2.471 180.078 177.584 0.039 0.000 1.175 41 A CA 2.002 54.066 52.037 0.046 0.000 0.627 41 A CB -0.649 18.374 19.000 0.039 0.000 0.815 41 A HN 0.369 nan 8.150 nan 0.000 0.443 42 S N -0.579 115.145 115.700 0.041 0.000 2.368 42 S HA -0.161 4.306 4.470 -0.004 0.000 0.225 42 S C 2.006 176.623 174.600 0.028 0.000 1.030 42 S CA 1.658 59.877 58.200 0.032 0.000 0.999 42 S CB -0.213 63.007 63.200 0.032 0.000 0.844 42 S HN 0.755 nan 8.310 nan 0.000 0.459 43 E N 1.867 122.080 120.200 0.023 0.000 2.107 43 E HA 0.032 4.380 4.350 -0.004 0.000 0.191 43 E C 1.924 178.538 176.600 0.022 0.000 0.982 43 E CA 1.190 57.597 56.400 0.012 0.000 0.809 43 E CB -0.487 29.205 29.700 -0.014 0.000 0.756 43 E HN 0.369 nan 8.360 nan 0.000 0.459 44 A N 0.242 123.078 122.820 0.027 0.000 1.940 44 A HA -0.142 4.176 4.320 -0.004 0.000 0.219 44 A C 2.454 180.059 177.584 0.034 0.000 1.176 44 A CA 1.620 53.675 52.037 0.030 0.000 0.631 44 A CB -0.764 18.255 19.000 0.030 0.000 0.814 44 A HN 0.214 nan 8.150 nan 0.000 0.446 45 V N 0.016 119.950 119.914 0.034 0.000 2.343 45 V HA -0.239 3.879 4.120 -0.004 0.000 0.247 45 V C 2.746 178.871 176.094 0.052 0.000 1.051 45 V CA 2.222 64.543 62.300 0.034 0.000 1.036 45 V CB -0.736 31.103 31.823 0.027 0.000 0.654 45 V HN 0.562 nan 8.190 nan 0.000 0.451 46 K N -0.462 119.982 120.400 0.073 0.000 2.097 46 K HA 0.024 4.342 4.320 -0.004 0.000 0.205 46 K C 2.042 178.767 176.600 0.210 0.000 1.050 46 K CA 1.078 57.455 56.287 0.151 0.000 0.938 46 K CB -0.619 31.949 32.500 0.114 0.000 0.718 46 K HN 0.522 nan 8.250 nan 0.000 0.442 47 L N 0.182 121.467 121.223 0.104 0.000 2.046 47 L HA -0.104 4.233 4.340 -0.004 0.000 0.208 47 L C 2.755 179.682 176.870 0.094 0.000 1.077 47 L CA 1.520 56.412 54.840 0.087 0.000 0.747 47 L CB -0.632 41.450 42.059 0.039 0.000 0.896 47 L HN 0.295 nan 8.230 nan 0.000 0.432 48 A N 0.380 123.237 122.820 0.063 0.000 1.898 48 A HA -0.210 4.107 4.320 -0.004 0.000 0.216 48 A C 2.639 180.236 177.584 0.023 0.000 1.181 48 A CA 2.206 54.266 52.037 0.038 0.000 0.620 48 A CB -0.730 18.284 19.000 0.022 0.000 0.819 48 A HN 0.328 nan 8.150 nan 0.000 0.442 49 K N -0.636 119.769 120.400 0.008 0.000 2.097 49 K HA -0.194 4.124 4.320 -0.004 0.000 0.206 49 K C 1.820 178.321 176.600 -0.165 0.000 1.049 49 K CA 1.771 58.000 56.287 -0.096 0.000 0.933 49 K CB -1.207 31.199 32.500 -0.157 0.000 0.717 49 K HN 0.821 nan 8.250 nan 0.000 0.442 50 H N -0.895 118.174 119.070 -0.002 0.000 2.529 50 H HA 0.255 4.810 4.556 -0.002 0.000 0.277 50 H C 2.190 177.517 175.328 -0.002 0.000 0.999 50 H CA 0.836 56.882 56.048 -0.002 0.000 1.256 50 H CB 0.253 30.013 29.762 -0.004 0.000 1.402 50 H HN 0.547 nan 8.280 nan 0.000 0.566 51 A N 0.305 123.175 122.820 0.084 0.000 2.238 51 A HA 0.251 4.568 4.320 -0.004 0.000 0.208 51 A C 1.857 179.451 177.584 0.017 0.000 1.177 51 A CA 0.817 52.880 52.037 0.045 0.000 0.804 51 A CB -0.208 18.814 19.000 0.037 0.000 0.823 51 A HN 0.449 nan 8.150 nan 0.000 0.482 52 G N -0.728 108.069 108.800 -0.004 0.000 2.149 52 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.235 52 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.235 52 G C 0.050 174.940 174.900 -0.017 0.000 1.018 52 G CA 0.258 45.345 45.100 -0.021 0.000 0.728 52 G HN 0.635 nan 8.290 nan 0.000 0.508 53 R N -0.870 119.622 120.500 -0.014 0.000 2.740 53 R HA 0.576 4.914 4.340 -0.004 0.000 0.282 53 R C 0.683 176.975 176.300 -0.012 0.000 0.969 53 R CA -1.023 55.071 56.100 -0.009 0.000 0.918 53 R CB 1.138 31.439 30.300 0.001 0.000 1.175 53 R HN -0.031 nan 8.270 nan 0.000 0.464 54 K N 0.420 120.814 120.400 -0.010 0.000 2.361 54 K HA 0.106 4.423 4.320 -0.004 0.000 0.194 54 K C 0.050 176.649 176.600 -0.002 0.000 1.032 54 K CA 0.529 56.810 56.287 -0.009 0.000 1.048 54 K CB 0.843 33.337 32.500 -0.010 0.000 0.842 54 K HN 0.509 nan 8.250 nan 0.000 0.526 55 T N 3.172 117.726 114.554 -0.000 0.000 2.780 55 T HA 0.259 4.607 4.350 -0.004 0.000 0.294 55 T C 0.303 175.007 174.700 0.007 0.000 0.949 55 T CA -0.441 61.661 62.100 0.003 0.000 1.074 55 T CB 0.961 69.831 68.868 0.003 0.000 0.910 55 T HN -0.129 nan 8.240 nan 0.000 0.501 56 I N 3.733 124.308 120.570 0.009 0.000 2.471 56 I HA 0.206 4.374 4.170 -0.004 0.000 0.286 56 I C 0.813 176.937 176.117 0.012 0.000 1.079 56 I CA -0.245 61.062 61.300 0.012 0.000 1.398 56 I CB 0.053 38.062 38.000 0.014 0.000 1.403 56 I HN 0.376 nan 8.210 nan 0.000 0.530 57 K N 3.640 124.048 120.400 0.013 0.000 2.185 57 K HA 0.645 4.962 4.320 -0.004 0.000 0.240 57 K C 1.035 177.643 176.600 0.014 0.000 0.983 57 K CA -0.113 56.181 56.287 0.012 0.000 0.873 57 K CB 1.805 34.311 32.500 0.011 0.000 1.118 57 K HN 0.688 nan 8.250 nan 0.000 0.441 58 A N 0.722 123.549 122.820 0.012 0.000 1.948 58 A HA -0.261 4.057 4.320 -0.004 0.000 0.220 58 A C 2.061 179.654 177.584 0.015 0.000 1.177 58 A CA 2.403 54.448 52.037 0.013 0.000 0.636 58 A CB -0.786 18.221 19.000 0.011 0.000 0.815 58 A HN 0.957 nan 8.150 nan 0.000 0.449 59 E N -0.336 119.872 120.200 0.013 0.000 2.204 59 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 59 E C 0.943 177.552 176.600 0.015 0.000 0.990 59 E CA 1.329 57.737 56.400 0.013 0.000 0.821 59 E CB -0.358 29.349 29.700 0.011 0.000 0.750 59 E HN 0.565 nan 8.360 nan 0.000 0.477 60 D N 1.164 121.575 120.400 0.017 0.000 2.123 60 D HA -0.102 4.535 4.640 -0.004 0.000 0.200 60 D C 2.092 178.406 176.300 0.022 0.000 0.976 60 D CA 0.789 54.801 54.000 0.020 0.000 0.831 60 D CB -0.020 40.793 40.800 0.022 0.000 0.974 60 D HN 0.267 nan 8.370 nan 0.000 0.469 61 I N 1.643 122.228 120.570 0.024 0.000 2.226 61 I HA -0.167 4.001 4.170 -0.004 0.000 0.245 61 I C 2.184 178.319 176.117 0.031 0.000 1.100 61 I CA 1.122 62.440 61.300 0.030 0.000 1.374 61 I CB -0.850 37.166 38.000 0.028 0.000 1.057 61 I HN -0.004 nan 8.210 nan 0.000 0.413 62 E N 0.273 120.487 120.200 0.025 0.000 2.204 62 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 62 E C 2.152 178.764 176.600 0.021 0.000 0.989 62 E CA 0.707 57.121 56.400 0.024 0.000 0.824 62 E CB -0.200 29.511 29.700 0.018 0.000 0.756 62 E HN 0.288 nan 8.360 nan 0.000 0.477 63 L N 0.850 122.083 121.223 0.015 0.000 2.095 63 L HA 0.073 4.411 4.340 -0.004 0.000 0.204 63 L C 2.172 179.045 176.870 0.004 0.000 1.080 63 L CA 1.733 56.578 54.840 0.008 0.000 0.759 63 L CB -0.880 41.182 42.059 0.004 0.000 0.914 63 L HN -0.005 nan 8.230 nan 0.000 0.439 64 A N 0.524 123.350 122.820 0.010 0.000 1.972 64 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 64 A C 2.297 179.890 177.584 0.014 0.000 1.169 64 A CA 1.562 53.600 52.037 0.003 0.000 0.635 64 A CB -0.708 18.303 19.000 0.018 0.000 0.810 64 A HN 0.646 nan 8.150 nan 0.000 0.446 65 R N 0.137 120.668 120.500 0.052 0.000 2.241 65 R HA -0.088 4.249 4.340 -0.004 0.000 0.224 65 R C 1.391 177.738 176.300 0.078 0.000 1.101 65 R CA 1.604 57.768 56.100 0.107 0.000 0.995 65 R CB -0.450 29.909 30.300 0.099 0.000 0.870 65 R HN 0.421 nan 8.270 nan 0.000 0.463 66 K N 1.495 121.906 120.400 0.020 0.000 2.442 66 K HA -0.076 4.242 4.320 -0.004 0.000 0.198 66 K C 2.184 178.753 176.600 -0.053 0.000 1.042 66 K CA 1.583 57.870 56.287 0.000 0.000 0.958 66 K CB -0.228 32.265 32.500 -0.011 0.000 0.766 66 K HN 0.460 nan 8.250 nan 0.000 0.474 67 M N -1.095 118.421 119.600 -0.140 0.000 2.358 67 M HA -0.081 4.397 4.480 -0.004 0.000 0.264 67 M C 0.533 176.582 176.300 -0.418 0.000 1.064 67 M CA 1.677 56.785 55.300 -0.320 0.000 1.093 67 M CB -0.276 32.029 32.600 -0.492 0.000 1.401 67 M HN -0.077 nan 8.290 nan 0.000 0.440 68 F N 1.812 121.761 119.950 -0.001 0.000 2.639 68 F HA 0.407 4.933 4.527 -0.002 0.000 0.300 68 F C 0.592 176.391 175.800 -0.001 0.000 1.109 68 F CA -0.512 57.488 58.000 -0.001 0.000 1.335 68 F CB -0.073 38.926 39.000 -0.000 0.000 1.014 68 F HN 0.039 nan 8.300 nan 0.000 0.537 69 K N 0.000 120.460 120.400 0.100 0.000 0.000 69 K HA 0.000 4.318 4.320 -0.004 0.000 0.000 69 K CA 0.000 56.331 56.287 0.073 0.000 0.000 69 K CB 0.000 32.526 32.500 0.043 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000