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 1plf_1_A DATA FIRST_RESID 23 DATA SEQUENCE LQcVcLKTTS GINPRHISSL EVIGAGLHcP SPQLIATLKT GRKIcLDQQN DATA SEQUENCE PLYKKIIKRL LKS 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.887 176.870 0.029 0.000 1.165 23 L CA 0.000 54.849 54.840 0.014 0.000 0.813 23 L CB 0.000 42.063 42.059 0.006 0.000 0.961 24 Q N 1.440 121.272 119.800 0.052 0.000 3.150 24 Q HA 0.369 4.708 4.340 -0.003 0.000 0.297 24 Q C -1.073 174.969 176.000 0.069 0.000 1.382 24 Q CA -0.071 55.776 55.803 0.074 0.000 1.059 24 Q CB 0.582 29.401 28.738 0.136 0.000 1.559 24 Q HN 0.242 nan 8.270 nan 0.000 0.548 25 c N -0.069 118.554 118.600 0.038 0.000 2.366 25 c HA 0.306 4.874 4.570 -0.003 0.000 0.345 25 c C 1.839 175.934 174.090 0.007 0.000 1.209 25 c CA -0.670 55.672 56.329 0.022 0.000 2.050 25 c CB 1.281 43.800 42.510 0.015 0.000 2.359 25 c HN 0.538 nan 8.230 nan 0.000 0.527 26 V N 0.891 120.802 119.914 -0.005 0.000 2.500 26 V HA -0.062 4.056 4.120 -0.003 0.000 0.243 26 V C 0.976 177.066 176.094 -0.008 0.000 1.039 26 V CA 1.215 63.508 62.300 -0.010 0.000 1.053 26 V CB -0.113 31.698 31.823 -0.019 0.000 0.695 26 V HN 0.960 nan 8.190 nan 0.000 0.463 27 c N 1.730 120.324 118.600 -0.009 0.000 2.252 27 c HA 0.345 4.913 4.570 -0.003 0.000 0.342 27 c C 1.619 175.706 174.090 -0.006 0.000 1.110 27 c CA -0.289 56.035 56.329 -0.009 0.000 1.581 27 c CB -1.315 41.185 42.510 -0.016 0.000 2.087 27 c HN 0.454 nan 8.230 nan 0.000 0.500 28 L N 1.733 122.954 121.223 -0.003 0.000 2.470 28 L HA 0.201 4.539 4.340 -0.003 0.000 0.219 28 L C 0.761 177.630 176.870 -0.001 0.000 1.071 28 L CA 0.823 55.662 54.840 -0.001 0.000 0.850 28 L CB -0.098 41.961 42.059 0.000 0.000 1.040 28 L HN 0.541 nan 8.230 nan 0.000 0.475 29 K N 0.258 120.657 120.400 -0.002 0.000 2.535 29 K HA 0.358 4.677 4.320 -0.003 0.000 0.250 29 K C -0.499 176.101 176.600 -0.000 0.000 0.948 29 K CA -0.382 55.905 56.287 -0.000 0.000 0.796 29 K CB 2.402 34.903 32.500 0.001 0.000 1.216 29 K HN -0.100 nan 8.250 nan 0.000 0.432 30 T N -1.310 113.245 114.554 0.002 0.000 2.884 30 T HA 0.542 4.891 4.350 -0.003 0.000 0.277 30 T C 0.054 174.760 174.700 0.009 0.000 0.976 30 T CA -0.419 61.683 62.100 0.004 0.000 0.956 30 T CB 1.440 70.311 68.868 0.005 0.000 1.113 30 T HN 0.353 nan 8.240 nan 0.000 0.554 31 T N 0.400 114.963 114.554 0.014 0.000 2.993 31 T HA 0.533 4.882 4.350 -0.003 0.000 0.312 31 T C 0.273 174.989 174.700 0.028 0.000 1.115 31 T CA -0.701 61.410 62.100 0.018 0.000 1.027 31 T CB 1.942 70.820 68.868 0.017 0.000 1.116 31 T HN 0.588 nan 8.240 nan 0.000 0.464 32 S N 0.954 116.671 115.700 0.028 0.000 2.666 32 S HA 0.247 4.715 4.470 -0.003 0.000 0.239 32 S C 1.788 176.408 174.600 0.033 0.000 1.031 32 S CA 0.024 58.245 58.200 0.036 0.000 1.015 32 S CB 0.318 63.539 63.200 0.035 0.000 0.981 32 S HN 0.868 nan 8.310 nan 0.000 0.547 33 G N 1.972 110.789 108.800 0.028 0.000 3.279 33 G HA2 0.307 4.265 3.960 -0.003 0.000 0.230 33 G HA3 0.307 4.265 3.960 -0.003 0.000 0.230 33 G C 0.297 175.219 174.900 0.037 0.000 1.230 33 G CA -0.098 45.019 45.100 0.028 0.000 0.891 33 G HN 0.442 nan 8.290 nan 0.000 0.518 34 I N -3.087 117.512 120.570 0.049 0.000 2.924 34 I HA 0.472 4.640 4.170 -0.003 0.000 0.316 34 I C -0.332 175.843 176.117 0.096 0.000 1.014 34 I CA -2.134 59.211 61.300 0.074 0.000 1.106 34 I CB 1.070 39.116 38.000 0.077 0.000 1.311 34 I HN -0.180 nan 8.210 nan 0.000 0.502 35 N N 2.585 121.393 118.700 0.180 0.000 2.437 35 N HA 0.384 5.122 4.740 -0.003 0.000 0.259 35 N C -2.112 173.446 175.510 0.079 0.000 0.983 35 N CA -2.228 50.910 53.050 0.146 0.000 0.937 35 N CB 1.582 40.189 38.487 0.200 0.000 1.122 35 N HN 0.331 nan 8.380 nan 0.000 0.499 36 P HA -0.124 nan 4.420 nan 0.000 0.222 36 P C 1.209 178.469 177.300 -0.067 0.000 1.142 36 P CA 0.899 63.992 63.100 -0.012 0.000 0.788 36 P CB 0.257 31.945 31.700 -0.021 0.000 0.767 37 R N -0.409 119.978 120.500 -0.187 0.000 2.096 37 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 37 R C 1.665 177.815 176.300 -0.250 0.000 1.127 37 R CA 1.551 57.487 56.100 -0.272 0.000 0.968 37 R CB -0.577 29.471 30.300 -0.421 0.000 0.861 37 R HN 0.316 nan 8.270 nan 0.000 0.440 38 H N -0.599 118.474 119.070 0.005 0.000 2.547 38 H HA 0.090 4.645 4.556 -0.002 0.000 0.272 38 H C -0.009 175.323 175.328 0.007 0.000 0.989 38 H CA -0.205 55.846 56.048 0.005 0.000 1.214 38 H CB 0.277 30.042 29.762 0.005 0.000 1.389 38 H HN 0.052 nan 8.280 nan 0.000 0.577 39 I N 1.414 122.036 120.570 0.087 0.000 2.371 39 I HA -0.021 4.147 4.170 -0.003 0.000 0.290 39 I C 1.385 177.524 176.117 0.037 0.000 1.028 39 I CA 0.200 61.536 61.300 0.061 0.000 1.345 39 I CB 1.231 39.261 38.000 0.051 0.000 1.407 39 I HN 0.197 nan 8.210 nan 0.000 0.501 40 S N 3.748 119.469 115.700 0.036 0.000 2.497 40 S HA 0.148 4.617 4.470 -0.003 0.000 0.218 40 S C 0.553 175.165 174.600 0.020 0.000 1.023 40 S CA 0.360 58.574 58.200 0.024 0.000 0.913 40 S CB 0.261 63.475 63.200 0.024 0.000 0.800 40 S HN 0.771 nan 8.310 nan 0.000 0.505 41 S N -0.018 115.695 115.700 0.023 0.000 2.565 41 S HA 0.711 5.180 4.470 -0.003 0.000 0.269 41 S C -1.649 172.965 174.600 0.024 0.000 1.153 41 S CA -0.893 57.319 58.200 0.020 0.000 0.835 41 S CB 1.356 64.565 63.200 0.014 0.000 1.122 41 S HN 0.538 nan 8.310 nan 0.000 0.462 42 L N 1.282 122.520 121.223 0.025 0.000 2.410 42 L HA 0.773 5.112 4.340 -0.003 0.000 0.270 42 L C -0.809 176.072 176.870 0.018 0.000 0.983 42 L CA -0.143 54.714 54.840 0.029 0.000 0.822 42 L CB 1.831 43.921 42.059 0.051 0.000 1.285 42 L HN 1.009 nan 8.230 nan 0.000 0.409 43 E N 3.876 124.079 120.200 0.005 0.000 2.210 43 E HA 0.607 4.956 4.350 -0.003 0.000 0.266 43 E C -1.825 174.763 176.600 -0.020 0.000 0.883 43 E CA -0.811 55.585 56.400 -0.006 0.000 0.761 43 E CB 1.905 31.599 29.700 -0.010 0.000 1.156 43 E HN 0.480 nan 8.360 nan 0.000 0.412 44 V N 6.416 126.317 119.914 -0.022 0.000 2.347 44 V HA 0.382 4.501 4.120 -0.003 0.000 0.280 44 V C -0.054 176.019 176.094 -0.035 0.000 1.021 44 V CA -0.547 61.728 62.300 -0.042 0.000 0.847 44 V CB 0.761 32.556 31.823 -0.047 0.000 0.990 44 V HN 0.631 nan 8.190 nan 0.000 0.444 45 I N 3.905 124.450 120.570 -0.041 0.000 2.404 45 I HA 0.605 4.774 4.170 -0.003 0.000 0.293 45 I C 1.014 177.113 176.117 -0.031 0.000 0.992 45 I CA -0.344 60.936 61.300 -0.033 0.000 1.149 45 I CB 1.733 39.711 38.000 -0.036 0.000 1.315 45 I HN 0.671 nan 8.210 nan 0.000 0.446 46 G N 3.694 112.483 108.800 -0.019 0.000 2.537 46 G HA2 0.561 4.519 3.960 -0.003 0.000 0.273 46 G HA3 0.561 4.519 3.960 -0.003 0.000 0.273 46 G C -0.055 174.845 174.900 -0.001 0.000 1.189 46 G CA -0.466 44.627 45.100 -0.012 0.000 0.881 46 G HN 0.798 nan 8.290 nan 0.000 0.535 47 A N -0.584 122.236 122.820 0.001 0.000 2.425 47 A HA 0.736 5.054 4.320 -0.003 0.000 0.242 47 A C 0.896 178.496 177.584 0.026 0.000 1.077 47 A CA 0.742 52.786 52.037 0.012 0.000 0.781 47 A CB 0.423 19.426 19.000 0.004 0.000 1.020 47 A HN 1.907 nan 8.150 nan 0.000 0.494 48 G N -1.004 107.821 108.800 0.042 0.000 2.578 48 G HA2 0.419 4.377 3.960 -0.003 0.000 0.302 48 G HA3 0.419 4.377 3.960 -0.003 0.000 0.302 48 G C 0.121 175.043 174.900 0.037 0.000 1.243 48 G CA 0.021 45.153 45.100 0.052 0.000 0.843 48 G HN 0.744 nan 8.290 nan 0.000 0.486 49 L N 0.225 121.455 121.223 0.012 0.000 2.093 49 L HA 0.120 4.459 4.340 -0.003 0.000 0.208 49 L C 2.599 179.385 176.870 -0.140 0.000 1.085 49 L CA 1.978 56.760 54.840 -0.096 0.000 0.755 49 L CB -0.702 41.246 42.059 -0.185 0.000 0.904 49 L HN 0.625 nan 8.230 nan 0.000 0.435 50 H N -2.607 116.459 119.070 -0.007 0.000 2.333 50 H HA 0.024 4.579 4.556 -0.002 0.000 0.302 50 H C 0.447 175.771 175.328 -0.008 0.000 1.075 50 H CA 1.165 57.209 56.048 -0.007 0.000 1.348 50 H CB -0.035 29.722 29.762 -0.007 0.000 1.393 50 H HN 0.322 nan 8.280 nan 0.000 0.509 51 c N 1.786 120.468 118.600 0.137 0.000 2.481 51 c HA 0.263 4.832 4.570 -0.003 0.000 0.324 51 c C -1.603 172.508 174.090 0.036 0.000 1.170 51 c CA -1.609 54.759 56.329 0.065 0.000 1.361 51 c CB 1.327 43.872 42.510 0.058 0.000 1.977 51 c HN 0.115 nan 8.230 nan 0.000 0.459 52 P HA 0.053 nan 4.420 nan 0.000 0.241 52 P C 0.026 177.328 177.300 0.003 0.000 1.191 52 P CA 0.824 63.929 63.100 0.008 0.000 0.771 52 P CB 0.079 31.781 31.700 0.003 0.000 0.929 53 S N -2.097 113.604 115.700 0.002 0.000 2.599 53 S HA 0.702 5.171 4.470 -0.003 0.000 0.294 53 S C -3.068 171.523 174.600 -0.016 0.000 1.094 53 S CA -2.263 55.932 58.200 -0.010 0.000 0.931 53 S CB 1.284 64.477 63.200 -0.012 0.000 1.093 53 S HN -0.237 nan 8.310 nan 0.000 0.488 54 P HA 0.247 nan 4.420 nan 0.000 0.268 54 P C -1.008 176.260 177.300 -0.053 0.000 1.208 54 P CA -0.136 62.937 63.100 -0.045 0.000 0.777 54 P CB 0.234 31.895 31.700 -0.065 0.000 0.875 55 Q N 0.859 120.624 119.800 -0.057 0.000 2.347 55 Q HA 0.532 4.871 4.340 -0.003 0.000 0.271 55 Q C -1.191 174.766 176.000 -0.071 0.000 1.064 55 Q CA -0.709 55.060 55.803 -0.055 0.000 0.800 55 Q CB 1.699 30.414 28.738 -0.038 0.000 1.304 55 Q HN 0.289 nan 8.270 nan 0.000 0.438 56 L N 4.103 125.280 121.223 -0.076 0.000 2.324 56 L HA 0.492 4.830 4.340 -0.003 0.000 0.274 56 L C -0.915 175.933 176.870 -0.037 0.000 1.012 56 L CA 0.032 54.826 54.840 -0.078 0.000 0.859 56 L CB 0.899 42.880 42.059 -0.131 0.000 1.224 56 L HN 0.466 nan 8.230 nan 0.000 0.429 57 I N 2.729 123.284 120.570 -0.025 0.000 2.354 57 I HA 0.638 4.807 4.170 -0.003 0.000 0.292 57 I C 0.248 176.366 176.117 0.002 0.000 0.989 57 I CA -0.539 60.754 61.300 -0.011 0.000 1.188 57 I CB 1.739 39.730 38.000 -0.015 0.000 1.342 57 I HN 0.556 nan 8.210 nan 0.000 0.457 58 A N 4.555 127.382 122.820 0.011 0.000 2.304 58 A HA 0.741 5.060 4.320 -0.003 0.000 0.323 58 A C -0.193 177.402 177.584 0.019 0.000 1.195 58 A CA -0.433 51.617 52.037 0.022 0.000 0.826 58 A CB 0.884 19.905 19.000 0.035 0.000 1.184 58 A HN 0.661 nan 8.150 nan 0.000 0.496 59 T N 3.288 117.854 114.554 0.020 0.000 2.771 59 T HA 0.501 4.850 4.350 -0.003 0.000 0.281 59 T C -0.170 174.547 174.700 0.028 0.000 0.982 59 T CA -0.253 61.858 62.100 0.018 0.000 0.978 59 T CB 0.589 69.465 68.868 0.013 0.000 0.930 59 T HN 0.367 nan 8.240 nan 0.000 0.447 60 L N 2.886 124.126 121.223 0.028 0.000 2.439 60 L HA 0.432 4.770 4.340 -0.003 0.000 0.259 60 L C 1.721 178.613 176.870 0.037 0.000 1.129 60 L CA -0.112 54.754 54.840 0.043 0.000 0.803 60 L CB 0.427 42.505 42.059 0.032 0.000 1.161 60 L HN 0.562 nan 8.230 nan 0.000 0.462 61 K N -0.193 120.239 120.400 0.053 0.000 2.173 61 K HA -0.172 4.147 4.320 -0.003 0.000 0.207 61 K C 1.452 178.069 176.600 0.028 0.000 1.046 61 K CA 1.968 58.281 56.287 0.043 0.000 0.929 61 K CB -0.160 32.377 32.500 0.061 0.000 0.720 61 K HN 0.769 nan 8.250 nan 0.000 0.453 62 T N -1.590 112.978 114.554 0.022 0.000 3.055 62 T HA 0.076 4.424 4.350 -0.003 0.000 0.265 62 T C 1.336 176.040 174.700 0.007 0.000 1.111 62 T CA 0.899 63.005 62.100 0.010 0.000 1.118 62 T CB 0.314 69.181 68.868 -0.001 0.000 0.909 62 T HN 0.490 nan 8.240 nan 0.000 0.501 63 G N 1.192 109.997 108.800 0.009 0.000 2.231 63 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.206 63 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.206 63 G C 0.170 175.071 174.900 0.002 0.000 0.996 63 G CA -0.751 44.352 45.100 0.005 0.000 0.645 63 G HN 0.407 nan 8.290 nan 0.000 0.498 64 R N 1.151 121.652 120.500 0.001 0.000 2.539 64 R HA 0.678 5.017 4.340 -0.003 0.000 0.275 64 R C 0.470 176.772 176.300 0.003 0.000 1.077 64 R CA 0.243 56.342 56.100 -0.001 0.000 1.097 64 R CB 0.619 30.915 30.300 -0.007 0.000 1.018 64 R HN 0.246 nan 8.270 nan 0.000 0.483 65 K N 2.785 123.186 120.400 0.001 0.000 2.267 65 K HA 0.593 4.911 4.320 -0.003 0.000 0.246 65 K C -0.368 176.233 176.600 0.003 0.000 0.954 65 K CA -0.774 55.515 56.287 0.003 0.000 0.824 65 K CB 1.918 34.417 32.500 -0.001 0.000 1.167 65 K HN 0.590 nan 8.250 nan 0.000 0.431 66 I N -2.784 117.789 120.570 0.006 0.000 3.102 66 I HA 0.489 4.658 4.170 -0.003 0.000 0.310 66 I C -1.064 175.056 176.117 0.005 0.000 1.246 66 I CA -1.036 60.268 61.300 0.006 0.000 0.979 66 I CB 1.984 39.991 38.000 0.012 0.000 1.267 66 I HN 0.450 nan 8.210 nan 0.000 0.451 67 c N 3.448 122.049 118.600 0.003 0.000 2.376 67 c HA 0.752 5.320 4.570 -0.003 0.000 0.335 67 c C 0.179 174.271 174.090 0.004 0.000 1.229 67 c CA -0.347 55.981 56.329 -0.002 0.000 1.867 67 c CB 0.970 43.476 42.510 -0.006 0.000 2.319 67 c HN 0.543 nan 8.230 nan 0.000 0.515 68 L N 1.915 123.139 121.223 0.001 0.000 2.313 68 L HA 0.510 4.849 4.340 -0.003 0.000 0.268 68 L C -0.185 176.684 176.870 -0.003 0.000 1.010 68 L CA -0.426 54.424 54.840 0.017 0.000 0.814 68 L CB 0.797 42.883 42.059 0.045 0.000 1.304 68 L HN 0.522 nan 8.230 nan 0.000 0.441 69 D N 0.324 120.737 120.400 0.023 0.000 2.277 69 D HA 0.092 4.730 4.640 -0.003 0.000 0.249 69 D C 0.541 176.852 176.300 0.017 0.000 1.134 69 D CA -0.254 53.755 54.000 0.015 0.000 0.863 69 D CB 1.535 42.354 40.800 0.032 0.000 1.143 69 D HN 0.588 nan 8.370 nan 0.000 0.458 70 Q N 2.129 121.900 119.800 -0.047 0.000 2.435 70 Q HA -0.068 4.270 4.340 -0.003 0.000 0.207 70 Q C 1.263 177.303 176.000 0.067 0.000 0.956 70 Q CA 0.672 56.413 55.803 -0.103 0.000 0.917 70 Q CB 0.107 28.722 28.738 -0.206 0.000 0.997 70 Q HN 0.542 nan 8.270 nan 0.000 0.497 71 Q N 0.995 120.829 119.800 0.057 0.000 2.046 71 Q HA -0.039 4.299 4.340 -0.003 0.000 0.200 71 Q C 0.525 176.585 176.000 0.099 0.000 0.975 71 Q CA 0.630 56.474 55.803 0.067 0.000 0.836 71 Q CB 0.091 28.852 28.738 0.039 0.000 0.896 71 Q HN 0.302 nan 8.270 nan 0.000 0.428 72 N N 1.047 119.812 118.700 0.108 0.000 2.458 72 N HA 0.027 4.766 4.740 -0.003 0.000 0.270 72 N C -2.204 173.411 175.510 0.176 0.000 1.102 72 N CA -1.557 51.557 53.050 0.107 0.000 0.967 72 N CB 1.218 39.752 38.487 0.079 0.000 1.078 72 N HN -0.039 nan 8.380 nan 0.000 0.471 73 P HA 0.032 nan 4.420 nan 0.000 0.256 73 P C 1.305 178.505 177.300 -0.166 0.000 1.384 73 P CA -0.163 62.880 63.100 -0.096 0.000 0.879 73 P CB 0.212 31.843 31.700 -0.115 0.000 1.403 74 L N 0.874 122.083 121.223 -0.023 0.000 2.042 74 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 74 L C 2.506 179.367 176.870 -0.014 0.000 1.076 74 L CA 1.955 56.791 54.840 -0.006 0.000 0.749 74 L CB -1.792 40.295 42.059 0.048 0.000 0.893 74 L HN 0.024 nan 8.230 nan 0.000 0.432 75 Y N -0.451 119.852 120.300 0.005 0.000 2.207 75 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 75 Y C 2.302 178.203 175.900 0.002 0.000 1.156 75 Y CA 1.814 59.916 58.100 0.004 0.000 1.182 75 Y CB -0.966 37.496 38.460 0.004 0.000 0.979 75 Y HN 0.148 nan 8.280 nan 0.000 0.521 76 K N 0.608 120.502 120.400 -0.844 0.000 2.097 76 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 76 K C 2.135 178.589 176.600 -0.243 0.000 1.050 76 K CA 1.343 57.254 56.287 -0.625 0.000 0.938 76 K CB -0.077 32.060 32.500 -0.605 0.000 0.718 76 K HN 0.294 nan 8.250 nan 0.000 0.442 77 K N 0.551 120.843 120.400 -0.179 0.000 2.057 77 K HA -0.097 4.221 4.320 -0.003 0.000 0.207 77 K C 2.054 178.624 176.600 -0.051 0.000 1.049 77 K CA 1.164 57.396 56.287 -0.091 0.000 0.931 77 K CB -0.061 32.401 32.500 -0.064 0.000 0.714 77 K HN 0.170 nan 8.250 nan 0.000 0.440 78 I N 1.039 121.592 120.570 -0.029 0.000 2.233 78 I HA -0.250 3.918 4.170 -0.003 0.000 0.243 78 I C 2.339 178.464 176.117 0.013 0.000 1.093 78 I CA 0.984 62.289 61.300 0.009 0.000 1.380 78 I CB -0.259 37.770 38.000 0.049 0.000 1.067 78 I HN 0.112 nan 8.210 nan 0.000 0.413 79 I N 0.841 121.424 120.570 0.021 0.000 2.151 79 I HA -0.348 3.820 4.170 -0.003 0.000 0.243 79 I C 2.536 178.654 176.117 0.001 0.000 1.080 79 I CA 1.624 62.941 61.300 0.028 0.000 1.339 79 I CB -0.554 37.471 38.000 0.042 0.000 1.039 79 I HN 0.188 nan 8.210 nan 0.000 0.409 80 K N 0.728 121.115 120.400 -0.022 0.000 2.044 80 K HA -0.242 4.077 4.320 -0.003 0.000 0.210 80 K C 2.217 178.807 176.600 -0.017 0.000 1.049 80 K CA 1.686 57.958 56.287 -0.024 0.000 0.927 80 K CB -0.324 32.153 32.500 -0.038 0.000 0.713 80 K HN 0.188 nan 8.250 nan 0.000 0.443 81 R N 0.509 120.998 120.500 -0.018 0.000 2.096 81 R HA -0.101 4.237 4.340 -0.003 0.000 0.235 81 R C 1.973 178.267 176.300 -0.010 0.000 1.127 81 R CA 1.358 57.447 56.100 -0.017 0.000 0.968 81 R CB -0.217 30.071 30.300 -0.020 0.000 0.861 81 R HN 0.159 nan 8.270 nan 0.000 0.440 82 L N 0.344 121.565 121.223 -0.003 0.000 2.109 82 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 82 L C 2.326 179.196 176.870 0.001 0.000 1.086 82 L CA 0.828 55.670 54.840 0.002 0.000 0.760 82 L CB -0.231 41.835 42.059 0.011 0.000 0.910 82 L HN 0.273 nan 8.230 nan 0.000 0.437 83 L N -0.526 120.697 121.223 0.001 0.000 2.270 83 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 83 L C 0.622 177.490 176.870 -0.003 0.000 1.104 83 L CA 0.874 55.715 54.840 0.001 0.000 0.804 83 L CB 0.061 42.121 42.059 0.002 0.000 0.937 83 L HN 0.120 nan 8.230 nan 0.000 0.450 84 K N -0.405 119.991 120.400 -0.006 0.000 2.901 84 K HA 0.283 4.601 4.320 -0.003 0.000 0.199 84 K C -0.589 176.006 176.600 -0.010 0.000 1.140 84 K CA -0.042 56.240 56.287 -0.008 0.000 1.030 84 K CB 1.198 33.691 32.500 -0.011 0.000 1.437 84 K HN -0.078 nan 8.250 nan 0.000 0.552 85 S N 0.000 115.696 115.700 -0.007 0.000 2.498 85 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 85 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 85 S CB 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