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 2zcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.229 176.300 -0.118 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.000 1 M CB 0.000 32.557 32.600 -0.072 0.000 0.000 2 Q N 1.687 121.392 119.800 -0.158 0.000 2.340 2 Q HA 0.874 5.210 4.340 -0.007 0.000 0.268 2 Q C -1.714 174.029 176.000 -0.428 0.000 1.031 2 Q CA -0.893 54.743 55.803 -0.278 0.000 0.804 2 Q CB 1.987 30.565 28.738 -0.267 0.000 1.286 2 Q HN 0.790 nan 8.270 nan 0.000 0.448 3 I N -0.830 119.429 120.570 -0.517 0.000 3.108 3 I HA 0.683 4.849 4.170 -0.007 0.000 0.312 3 I C -1.408 174.263 176.117 -0.742 0.000 1.095 3 I CA -1.248 59.729 61.300 -0.538 0.000 1.000 3 I CB 1.916 39.764 38.000 -0.254 0.000 1.229 3 I HN 0.466 nan 8.210 nan 0.000 0.454 4 F N 1.905 121.833 119.950 -0.036 0.000 2.546 4 F HA 0.756 5.281 4.527 -0.003 0.000 0.320 4 F C -0.359 175.404 175.800 -0.062 0.000 1.076 4 F CA -1.039 56.935 58.000 -0.042 0.000 0.928 4 F CB 2.225 41.202 39.000 -0.038 0.000 1.189 4 F HN 0.108 nan 8.300 nan 0.000 0.465 5 V N 1.971 121.950 119.914 0.109 0.000 2.577 5 V HA 0.381 4.497 4.120 -0.007 0.000 0.303 5 V C -0.645 175.440 176.094 -0.015 0.000 1.042 5 V CA -1.107 61.201 62.300 0.013 0.000 0.872 5 V CB 1.903 33.728 31.823 0.003 0.000 0.998 5 V HN 0.590 nan 8.190 nan 0.000 0.423 6 K N 3.023 123.361 120.400 -0.103 0.000 2.227 6 K HA 0.543 4.859 4.320 -0.007 0.000 0.280 6 K C 0.466 177.051 176.600 -0.025 0.000 1.041 6 K CA -0.181 56.051 56.287 -0.092 0.000 0.905 6 K CB 1.106 33.484 32.500 -0.204 0.000 1.068 6 K HN 0.956 nan 8.250 nan 0.000 0.470 7 T N 0.562 115.115 114.554 -0.001 0.000 2.810 7 T HA 0.189 4.535 4.350 -0.007 0.000 0.277 7 T C 1.422 176.136 174.700 0.024 0.000 0.973 7 T CA -0.695 61.413 62.100 0.013 0.000 0.949 7 T CB 0.424 69.298 68.868 0.011 0.000 1.075 7 T HN 0.503 nan 8.240 nan 0.000 0.537 8 L N 0.651 121.888 121.223 0.024 0.000 2.456 8 L HA 0.021 4.357 4.340 -0.007 0.000 0.224 8 L C 2.605 179.487 176.870 0.021 0.000 1.148 8 L CA 1.365 56.221 54.840 0.026 0.000 0.825 8 L CB -1.027 41.044 42.059 0.021 0.000 0.937 8 L HN 0.981 nan 8.230 nan 0.000 0.450 9 T N -4.801 109.763 114.554 0.017 0.000 3.069 9 T HA 0.300 4.646 4.350 -0.007 0.000 0.252 9 T C 1.403 176.111 174.700 0.013 0.000 1.053 9 T CA 0.468 62.576 62.100 0.013 0.000 0.964 9 T CB 0.873 69.746 68.868 0.009 0.000 1.005 9 T HN 0.406 nan 8.240 nan 0.000 0.532 10 G N 1.579 110.388 108.800 0.015 0.000 2.175 10 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.244 10 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.244 10 G C -0.027 174.874 174.900 0.001 0.000 0.982 10 G CA 0.125 45.233 45.100 0.012 0.000 0.641 10 G HN 0.836 nan 8.290 nan 0.000 0.527 11 K N 1.215 121.617 120.400 0.003 0.000 2.350 11 K HA 0.447 4.762 4.320 -0.007 0.000 0.279 11 K C -0.363 176.236 176.600 -0.000 0.000 1.027 11 K CA 0.377 56.665 56.287 0.001 0.000 0.969 11 K CB 0.251 32.754 32.500 0.006 0.000 0.954 11 K HN 0.060 nan 8.250 nan 0.000 0.474 12 T N 5.711 120.265 114.554 -0.001 0.000 2.758 12 T HA 0.361 4.706 4.350 -0.007 0.000 0.285 12 T C -0.066 174.668 174.700 0.056 0.000 0.981 12 T CA -0.689 61.419 62.100 0.013 0.000 0.965 12 T CB 0.199 69.051 68.868 -0.028 0.000 0.927 12 T HN 0.581 nan 8.240 nan 0.000 0.448 13 I N 0.123 120.743 120.570 0.083 0.000 2.562 13 I HA 0.727 4.893 4.170 -0.007 0.000 0.301 13 I C -0.417 175.786 176.117 0.143 0.000 1.003 13 I CA -0.792 60.561 61.300 0.088 0.000 1.127 13 I CB 2.110 40.135 38.000 0.042 0.000 1.304 13 I HN 0.309 nan 8.210 nan 0.000 0.446 14 T N 6.206 120.827 114.554 0.113 0.000 2.794 14 T HA 0.639 4.985 4.350 -0.007 0.000 0.280 14 T C -0.512 174.148 174.700 -0.066 0.000 0.987 14 T CA -0.343 61.777 62.100 0.034 0.000 0.993 14 T CB 1.316 70.243 68.868 0.098 0.000 0.939 14 T HN 0.281 nan 8.240 nan 0.000 0.449 15 L N 2.959 124.085 121.223 -0.162 0.000 2.365 15 L HA 0.564 4.900 4.340 -0.007 0.000 0.273 15 L C -0.128 176.650 176.870 -0.154 0.000 1.000 15 L CA -0.896 53.869 54.840 -0.126 0.000 0.819 15 L CB 1.829 43.823 42.059 -0.109 0.000 1.284 15 L HN 0.549 nan 8.230 nan 0.000 0.418 16 E N 2.534 122.672 120.200 -0.103 0.000 2.146 16 E HA 0.625 4.971 4.350 -0.007 0.000 0.282 16 E C -0.903 175.648 176.600 -0.082 0.000 0.989 16 E CA -0.334 56.009 56.400 -0.095 0.000 0.799 16 E CB 0.978 30.639 29.700 -0.065 0.000 1.088 16 E HN 0.378 nan 8.360 nan 0.000 0.397 17 V N 0.464 120.325 119.914 -0.089 0.000 3.076 17 V HA 0.712 4.828 4.120 -0.007 0.000 0.311 17 V C -0.577 175.479 176.094 -0.064 0.000 1.346 17 V CA -0.911 61.345 62.300 -0.073 0.000 1.056 17 V CB 1.787 33.559 31.823 -0.084 0.000 1.093 17 V HN 0.662 nan 8.190 nan 0.000 0.468 18 E N -0.323 119.845 120.200 -0.054 0.000 2.393 18 E HA 0.440 4.785 4.350 -0.007 0.000 0.273 18 E C -2.459 174.114 176.600 -0.046 0.000 0.918 18 E CA -1.763 54.609 56.400 -0.046 0.000 0.773 18 E CB 2.667 32.346 29.700 -0.035 0.000 1.275 18 E HN 0.451 nan 8.360 nan 0.000 0.451 19 P HA -0.225 nan 4.420 nan 0.000 0.216 19 P C 1.226 178.504 177.300 -0.036 0.000 1.150 19 P CA 1.581 64.656 63.100 -0.040 0.000 0.843 19 P CB 0.147 31.827 31.700 -0.033 0.000 0.787 20 S N -2.543 113.139 115.700 -0.031 0.000 2.603 20 S HA -0.008 4.458 4.470 -0.007 0.000 0.220 20 S C 0.715 175.301 174.600 -0.024 0.000 0.967 20 S CA -0.069 58.114 58.200 -0.028 0.000 0.920 20 S CB -0.934 62.251 63.200 -0.025 0.000 0.773 20 S HN 0.011 nan 8.310 nan 0.000 0.529 21 D N 3.665 124.050 120.400 -0.025 0.000 2.455 21 D HA 0.125 4.760 4.640 -0.007 0.000 0.241 21 D C 0.656 176.952 176.300 -0.007 0.000 1.138 21 D CA 0.690 54.678 54.000 -0.019 0.000 0.877 21 D CB 1.388 42.172 40.800 -0.027 0.000 1.187 21 D HN 0.553 nan 8.370 nan 0.000 0.451 22 T N -0.317 114.237 114.554 0.001 0.000 2.849 22 T HA 0.178 4.524 4.350 -0.007 0.000 0.284 22 T C 1.858 176.576 174.700 0.031 0.000 1.004 22 T CA -0.924 61.187 62.100 0.019 0.000 1.021 22 T CB 0.939 69.816 68.868 0.015 0.000 1.013 22 T HN 0.143 nan 8.240 nan 0.000 0.527 23 I N 0.440 121.048 120.570 0.064 0.000 2.361 23 I HA -0.097 4.069 4.170 -0.007 0.000 0.251 23 I C 2.519 178.654 176.117 0.030 0.000 1.133 23 I CA 1.421 62.755 61.300 0.057 0.000 1.413 23 I CB -1.301 36.755 38.000 0.094 0.000 1.073 23 I HN 0.919 nan 8.210 nan 0.000 0.424 24 E N 1.040 121.258 120.200 0.029 0.000 2.077 24 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 24 E C 1.872 178.477 176.600 0.008 0.000 0.989 24 E CA 1.269 57.679 56.400 0.018 0.000 0.800 24 E CB 0.128 29.838 29.700 0.017 0.000 0.746 24 E HN 0.401 nan 8.360 nan 0.000 0.452 25 N N 0.066 118.769 118.700 0.005 0.000 2.120 25 N HA -0.140 4.596 4.740 -0.007 0.000 0.188 25 N C 1.824 177.329 175.510 -0.008 0.000 1.024 25 N CA 1.138 54.186 53.050 -0.003 0.000 0.852 25 N CB -0.341 38.141 38.487 -0.008 0.000 1.003 25 N HN 0.056 nan 8.380 nan 0.000 0.424 26 V N 1.459 121.368 119.914 -0.008 0.000 2.343 26 V HA -0.191 3.925 4.120 -0.007 0.000 0.247 26 V C 2.074 178.162 176.094 -0.010 0.000 1.051 26 V CA 1.461 63.752 62.300 -0.016 0.000 1.036 26 V CB -0.352 31.459 31.823 -0.019 0.000 0.654 26 V HN 0.324 nan 8.190 nan 0.000 0.451 27 K N 0.238 120.637 120.400 -0.002 0.000 2.147 27 K HA -0.101 4.215 4.320 -0.007 0.000 0.205 27 K C 2.257 178.856 176.600 -0.001 0.000 1.049 27 K CA 1.352 57.639 56.287 0.001 0.000 0.936 27 K CB -0.350 32.154 32.500 0.006 0.000 0.722 27 K HN 0.490 nan 8.250 nan 0.000 0.446 28 A N 1.828 124.647 122.820 -0.002 0.000 1.930 28 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 28 A C 1.825 179.405 177.584 -0.006 0.000 1.175 28 A CA 1.358 53.394 52.037 -0.003 0.000 0.627 28 A CB -0.185 18.813 19.000 -0.004 0.000 0.815 28 A HN 0.180 nan 8.150 nan 0.000 0.443 29 K N -0.448 119.946 120.400 -0.010 0.000 2.097 29 K HA 0.038 4.354 4.320 -0.007 0.000 0.205 29 K C 1.690 178.283 176.600 -0.011 0.000 1.050 29 K CA 1.289 57.568 56.287 -0.014 0.000 0.938 29 K CB -0.283 32.203 32.500 -0.023 0.000 0.718 29 K HN 0.509 nan 8.250 nan 0.000 0.442 30 I N 1.265 121.830 120.570 -0.009 0.000 2.315 30 I HA -0.284 3.881 4.170 -0.007 0.000 0.248 30 I C 2.803 178.919 176.117 -0.001 0.000 1.117 30 I CA 1.131 62.428 61.300 -0.004 0.000 1.404 30 I CB -0.181 37.817 38.000 -0.002 0.000 1.071 30 I HN 0.265 nan 8.210 nan 0.000 0.419 31 Q N 0.970 120.770 119.800 -0.001 0.000 2.084 31 Q HA -0.256 4.080 4.340 -0.007 0.000 0.202 31 Q C 1.610 177.610 176.000 -0.000 0.000 0.978 31 Q CA 1.960 57.764 55.803 0.001 0.000 0.844 31 Q CB 0.064 28.802 28.738 0.001 0.000 0.898 31 Q HN 0.429 nan 8.270 nan 0.000 0.426 32 D N 0.165 120.563 120.400 -0.002 0.000 2.117 32 D HA -0.131 4.505 4.640 -0.007 0.000 0.198 32 D C 1.817 178.116 176.300 -0.001 0.000 0.982 32 D CA 0.940 54.939 54.000 -0.002 0.000 0.828 32 D CB 0.010 40.808 40.800 -0.004 0.000 0.967 32 D HN 0.163 nan 8.370 nan 0.000 0.464 33 K N 0.493 120.893 120.400 -0.001 0.000 2.001 33 K HA -0.053 4.262 4.320 -0.007 0.000 0.208 33 K C 1.673 178.275 176.600 0.004 0.000 1.048 33 K CA 0.952 57.239 56.287 0.001 0.000 0.932 33 K CB 0.054 32.555 32.500 0.002 0.000 0.715 33 K HN 0.189 nan 8.250 nan 0.000 0.437 34 E N -1.322 118.880 120.200 0.004 0.000 2.473 34 E HA 0.099 4.445 4.350 -0.007 0.000 0.204 34 E C 0.887 177.490 176.600 0.004 0.000 0.994 34 E CA 0.521 56.924 56.400 0.005 0.000 0.945 34 E CB 0.961 30.665 29.700 0.006 0.000 0.990 34 E HN 0.453 nan 8.360 nan 0.000 0.493 35 G N 2.109 110.912 108.800 0.003 0.000 2.159 35 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.256 35 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.256 35 G C 0.333 175.235 174.900 0.004 0.000 0.977 35 G CA 0.205 45.306 45.100 0.003 0.000 0.652 35 G HN 0.247 nan 8.290 nan 0.000 0.531 36 I N 1.944 122.517 120.570 0.005 0.000 2.396 36 I HA 0.251 4.417 4.170 -0.007 0.000 0.289 36 I C -1.844 174.276 176.117 0.005 0.000 1.056 36 I CA -2.143 59.160 61.300 0.005 0.000 1.365 36 I CB 1.061 39.065 38.000 0.007 0.000 1.407 36 I HN -0.132 nan 8.210 nan 0.000 0.509 37 P HA 0.071 nan 4.420 nan 0.000 0.268 37 P C -2.048 175.256 177.300 0.006 0.000 1.204 37 P CA -0.941 62.162 63.100 0.005 0.000 0.768 37 P CB 0.224 31.927 31.700 0.005 0.000 0.842 38 P HA -0.218 nan 4.420 nan 0.000 0.216 38 P C 0.839 178.144 177.300 0.008 0.000 1.150 38 P CA 1.572 64.676 63.100 0.007 0.000 0.843 38 P CB -0.230 31.474 31.700 0.007 0.000 0.787 39 D N -1.123 119.282 120.400 0.008 0.000 2.371 39 D HA -0.154 4.482 4.640 -0.007 0.000 0.221 39 D C 1.350 177.655 176.300 0.009 0.000 0.986 39 D CA 0.929 54.934 54.000 0.009 0.000 0.899 39 D CB -0.959 39.846 40.800 0.008 0.000 0.902 39 D HN 0.297 nan 8.370 nan 0.000 0.530 40 Q N -0.649 119.156 119.800 0.008 0.000 2.247 40 Q HA 0.150 4.486 4.340 -0.007 0.000 0.211 40 Q C 0.096 176.102 176.000 0.010 0.000 0.861 40 Q CA -0.079 55.729 55.803 0.009 0.000 0.949 40 Q CB 0.684 29.427 28.738 0.008 0.000 1.115 40 Q HN 0.378 nan 8.270 nan 0.000 0.507 41 Q N 1.142 120.948 119.800 0.011 0.000 2.241 41 Q HA 0.436 4.772 4.340 -0.007 0.000 0.254 41 Q C -0.670 175.338 176.000 0.013 0.000 0.917 41 Q CA -0.208 55.603 55.803 0.012 0.000 0.919 41 Q CB 1.696 30.441 28.738 0.011 0.000 1.237 41 Q HN -0.019 nan 8.270 nan 0.000 0.434 42 R N 3.168 123.677 120.500 0.015 0.000 2.514 42 R HA 0.451 4.787 4.340 -0.007 0.000 0.296 42 R C -1.694 174.617 176.300 0.019 0.000 1.012 42 R CA -0.364 55.744 56.100 0.014 0.000 0.897 42 R CB 0.860 31.168 30.300 0.013 0.000 1.184 42 R HN 0.582 nan 8.270 nan 0.000 0.440 43 L N 5.226 126.456 121.223 0.010 0.000 2.325 43 L HA 0.604 4.939 4.340 -0.007 0.000 0.278 43 L C -0.441 176.434 176.870 0.008 0.000 1.023 43 L CA -1.077 53.774 54.840 0.018 0.000 0.811 43 L CB 1.851 43.911 42.059 0.003 0.000 1.249 43 L HN 0.474 nan 8.230 nan 0.000 0.431 44 I N 2.451 123.057 120.570 0.060 0.000 2.545 44 I HA 0.425 4.591 4.170 -0.007 0.000 0.292 44 I C -1.072 175.144 176.117 0.166 0.000 1.040 44 I CA -0.446 60.886 61.300 0.054 0.000 1.068 44 I CB 1.995 40.013 38.000 0.029 0.000 1.251 44 I HN 0.377 nan 8.210 nan 0.000 0.424 45 F N 4.916 124.827 119.950 -0.065 0.000 2.562 45 F HA 0.658 5.183 4.527 -0.003 0.000 0.319 45 F C 0.589 176.374 175.800 -0.024 0.000 1.154 45 F CA -0.599 57.390 58.000 -0.019 0.000 0.931 45 F CB 1.706 40.669 39.000 -0.061 0.000 1.198 45 F HN 0.733 nan 8.300 nan 0.000 0.444 46 A N 3.967 126.339 122.820 -0.746 0.000 2.640 46 A HA 0.141 4.457 4.320 -0.007 0.000 0.300 46 A C 1.669 179.081 177.584 -0.287 0.000 1.499 46 A CA 1.582 53.255 52.037 -0.607 0.000 0.759 46 A CB -2.168 16.328 19.000 -0.839 0.000 1.048 46 A HN 2.749 nan 8.150 nan 0.000 0.450 47 G N -1.854 106.825 108.800 -0.201 0.000 2.168 47 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.263 47 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.263 47 G C 0.044 174.895 174.900 -0.082 0.000 0.977 47 G CA 1.152 46.177 45.100 -0.126 0.000 0.659 47 G HN 1.231 nan 8.290 nan 0.000 0.533 48 K N 0.266 120.618 120.400 -0.079 0.000 2.235 48 K HA 0.435 4.751 4.320 -0.007 0.000 0.266 48 K C 0.195 176.745 176.600 -0.083 0.000 0.980 48 K CA -0.593 55.664 56.287 -0.050 0.000 0.849 48 K CB 1.634 34.126 32.500 -0.013 0.000 1.098 48 K HN 0.299 nan 8.250 nan 0.000 0.445 49 Q N 4.239 124.004 119.800 -0.057 0.000 2.293 49 Q HA 0.159 4.495 4.340 -0.007 0.000 0.263 49 Q C -0.923 175.007 176.000 -0.115 0.000 1.002 49 Q CA -0.359 55.408 55.803 -0.060 0.000 0.910 49 Q CB 0.456 29.184 28.738 -0.016 0.000 1.185 49 Q HN 0.490 nan 8.270 nan 0.000 0.401 50 L N 4.192 125.302 121.223 -0.189 0.000 2.331 50 L HA 0.301 4.636 4.340 -0.007 0.000 0.278 50 L C 0.042 176.909 176.870 -0.005 0.000 1.106 50 L CA -0.312 54.353 54.840 -0.292 0.000 0.824 50 L CB 0.803 42.640 42.059 -0.369 0.000 1.142 50 L HN 0.642 nan 8.230 nan 0.000 0.443 51 E N 1.794 122.104 120.200 0.183 0.000 2.249 51 E HA 0.075 4.421 4.350 -0.007 0.000 0.280 51 E C -0.225 176.466 176.600 0.151 0.000 1.016 51 E CA -0.778 55.721 56.400 0.164 0.000 0.830 51 E CB 1.445 31.254 29.700 0.183 0.000 1.081 51 E HN 0.483 nan 8.360 nan 0.000 0.395 52 D N 2.763 123.215 120.400 0.086 0.000 2.149 52 D HA -0.152 4.484 4.640 -0.007 0.000 0.194 52 D C 1.780 178.117 176.300 0.062 0.000 1.001 52 D CA 1.526 55.565 54.000 0.064 0.000 0.849 52 D CB -0.268 40.556 40.800 0.040 0.000 0.939 52 D HN 0.721 nan 8.370 nan 0.000 0.449 53 G N -0.160 108.674 108.800 0.056 0.000 2.920 53 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.208 53 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.208 53 G C 0.807 175.718 174.900 0.020 0.000 1.159 53 G CA -0.107 45.012 45.100 0.032 0.000 0.784 53 G HN 0.054 nan 8.290 nan 0.000 0.535 54 R N 0.229 120.756 120.500 0.044 0.000 2.596 54 R HA 0.455 4.791 4.340 -0.007 0.000 0.267 54 R C 0.266 176.567 176.300 0.002 0.000 1.026 54 R CA -0.199 55.878 56.100 -0.040 0.000 1.087 54 R CB 0.878 31.067 30.300 -0.185 0.000 1.132 54 R HN 0.210 nan 8.270 nan 0.000 0.531 55 T N -2.309 112.200 114.554 -0.074 0.000 2.936 55 T HA 0.304 4.649 4.350 -0.007 0.000 0.282 55 T C 1.762 176.473 174.700 0.018 0.000 1.003 55 T CA -0.861 61.227 62.100 -0.020 0.000 1.005 55 T CB 0.761 69.602 68.868 -0.044 0.000 1.097 55 T HN 0.434 nan 8.240 nan 0.000 0.532 56 L N 0.874 122.112 121.223 0.025 0.000 2.042 56 L HA -0.093 4.243 4.340 -0.007 0.000 0.210 56 L C 3.164 180.029 176.870 -0.009 0.000 1.076 56 L CA 1.683 56.532 54.840 0.015 0.000 0.749 56 L CB -0.859 41.168 42.059 -0.055 0.000 0.893 56 L HN 0.895 nan 8.230 nan 0.000 0.432 57 S N -0.224 115.455 115.700 -0.034 0.000 2.370 57 S HA -0.221 4.245 4.470 -0.007 0.000 0.226 57 S C 1.639 176.209 174.600 -0.050 0.000 1.033 57 S CA 1.660 59.837 58.200 -0.037 0.000 1.011 57 S CB -0.271 62.906 63.200 -0.039 0.000 0.852 57 S HN 0.401 nan 8.310 nan 0.000 0.457 58 D N -0.092 120.237 120.400 -0.118 0.000 2.182 58 D HA -0.094 4.542 4.640 -0.007 0.000 0.201 58 D C 0.946 177.097 176.300 -0.248 0.000 0.986 58 D CA 1.210 55.070 54.000 -0.233 0.000 0.847 58 D CB -0.278 40.281 40.800 -0.403 0.000 0.942 58 D HN 0.647 nan 8.370 nan 0.000 0.467 59 Y N -0.342 119.966 120.300 0.014 0.000 2.468 59 Y HA 0.146 4.691 4.550 -0.009 0.000 0.268 59 Y C 0.597 176.562 175.900 0.108 0.000 1.177 59 Y CA -0.278 57.864 58.100 0.070 0.000 1.265 59 Y CB -0.076 38.424 38.460 0.065 0.000 1.103 59 Y HN -0.117 nan 8.280 nan 0.000 0.522 60 N N 0.554 119.346 118.700 0.155 0.000 2.776 60 N HA -0.215 4.521 4.740 -0.007 0.000 0.250 60 N C -0.719 174.834 175.510 0.072 0.000 1.112 60 N CA -0.076 53.059 53.050 0.141 0.000 0.733 60 N CB -0.927 37.693 38.487 0.222 0.000 1.097 60 N HN 0.236 nan 8.380 nan 0.000 0.558 61 I N 1.602 122.083 120.570 -0.149 0.000 2.452 61 I HA 0.039 4.204 4.170 -0.007 0.000 0.287 61 I C 0.845 176.847 176.117 -0.190 0.000 1.079 61 I CA 0.188 61.207 61.300 -0.467 0.000 1.387 61 I CB 0.731 38.380 38.000 -0.586 0.000 1.404 61 I HN 0.129 nan 8.210 nan 0.000 0.522 62 Q N 5.717 125.450 119.800 -0.112 0.000 2.427 62 Q HA 0.440 4.776 4.340 -0.007 0.000 0.232 62 Q C -0.413 175.562 176.000 -0.042 0.000 1.018 62 Q CA -1.078 54.703 55.803 -0.036 0.000 0.965 62 Q CB 1.062 29.820 28.738 0.032 0.000 1.232 62 Q HN 0.424 nan 8.270 nan 0.000 0.510 63 K N 1.805 122.193 120.400 -0.020 0.000 2.489 63 K HA -0.057 4.258 4.320 -0.007 0.000 0.278 63 K C -0.122 176.487 176.600 0.015 0.000 1.000 63 K CA 0.339 56.611 56.287 -0.025 0.000 1.012 63 K CB 0.290 32.786 32.500 -0.008 0.000 0.903 63 K HN 0.438 nan 8.250 nan 0.000 0.485 64 E N -0.810 119.382 120.200 -0.012 0.000 3.496 64 E HA -0.183 4.163 4.350 -0.007 0.000 0.300 64 E C -0.650 176.091 176.600 0.235 0.000 0.877 64 E CA 0.758 57.241 56.400 0.138 0.000 1.050 64 E CB -1.893 27.948 29.700 0.236 0.000 1.532 64 E HN 0.555 nan 8.360 nan 0.000 0.447 65 S N 0.402 116.162 115.700 0.100 0.000 2.593 65 S HA 0.348 4.814 4.470 -0.007 0.000 0.269 65 S C 0.451 175.183 174.600 0.219 0.000 1.334 65 S CA 0.103 58.400 58.200 0.162 0.000 1.015 65 S CB 1.157 64.358 63.200 0.000 0.000 0.912 65 S HN 0.168 nan 8.310 nan 0.000 0.541 66 T N 2.950 117.683 114.554 0.298 0.000 2.779 66 T HA 0.540 4.886 4.350 -0.007 0.000 0.280 66 T C -0.811 174.035 174.700 0.244 0.000 0.987 66 T CA -0.474 61.769 62.100 0.238 0.000 0.966 66 T CB 0.626 69.590 68.868 0.160 0.000 0.933 66 T HN 0.164 nan 8.240 nan 0.000 0.442 67 L N 2.998 124.285 121.223 0.106 0.000 2.334 67 L HA 0.547 4.883 4.340 -0.007 0.000 0.272 67 L C -0.341 176.505 176.870 -0.039 0.000 1.020 67 L CA -0.614 54.311 54.840 0.141 0.000 0.812 67 L CB 1.252 43.350 42.059 0.066 0.000 1.264 67 L HN 0.650 nan 8.230 nan 0.000 0.439 68 H N 1.423 120.545 119.070 0.086 0.000 2.505 68 H HA 0.559 5.112 4.556 -0.006 0.000 0.338 68 H C -0.950 174.396 175.328 0.030 0.000 1.057 68 H CA -0.634 55.445 56.048 0.050 0.000 1.202 68 H CB 1.592 31.375 29.762 0.035 0.000 1.466 68 H HN 0.235 nan 8.280 nan 0.000 0.499 69 L N 4.690 125.977 121.223 0.107 0.000 2.292 69 L HA 0.483 4.819 4.340 -0.007 0.000 0.284 69 L C -0.367 176.546 176.870 0.073 0.000 1.065 69 L CA -0.320 54.560 54.840 0.067 0.000 0.806 69 L CB 0.689 42.771 42.059 0.037 0.000 1.175 69 L HN 0.601 nan 8.230 nan 0.000 0.431 70 V N 0.000 119.945 119.914 0.051 0.000 2.409 70 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 70 V CA 0.000 62.323 62.300 0.039 0.000 1.235 70 V CB 0.000 31.842 31.823 0.031 0.000 1.184 70 V HN 0.000 nan 8.190 nan 0.000 0.556