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 2c7n_1_J DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.218 176.300 -0.137 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 2 Q N 4.497 124.188 119.800 -0.181 0.000 2.222 2 Q HA 0.839 5.179 4.340 0.000 0.000 0.252 2 Q C -1.108 174.601 176.000 -0.486 0.000 0.926 2 Q CA -0.877 54.742 55.803 -0.306 0.000 0.899 2 Q CB 2.338 30.903 28.738 -0.288 0.000 1.250 2 Q HN 0.798 nan 8.270 nan 0.000 0.441 3 I N -0.641 119.576 120.570 -0.588 0.000 2.969 3 I HA 0.566 4.736 4.170 0.000 0.000 0.307 3 I C -1.813 173.839 176.117 -0.774 0.000 1.149 3 I CA -1.246 59.657 61.300 -0.662 0.000 1.008 3 I CB 1.836 39.643 38.000 -0.321 0.000 1.232 3 I HN 0.689 nan 8.210 nan 0.000 0.435 4 F N 2.953 122.875 119.950 -0.047 0.000 2.469 4 F HA 0.647 5.174 4.527 0.000 0.000 0.332 4 F C 0.133 175.889 175.800 -0.072 0.000 1.103 4 F CA -1.023 56.946 58.000 -0.052 0.000 0.979 4 F CB 1.888 40.861 39.000 -0.045 0.000 1.137 4 F HN 0.126 nan 8.300 nan 0.000 0.463 5 V N 3.445 123.403 119.914 0.074 0.000 2.350 5 V HA 0.313 4.434 4.120 0.000 0.000 0.285 5 V C -0.281 175.792 176.094 -0.036 0.000 1.014 5 V CA -1.212 61.085 62.300 -0.006 0.000 0.831 5 V CB 1.236 33.050 31.823 -0.014 0.000 1.000 5 V HN 0.630 nan 8.190 nan 0.000 0.433 6 K N 3.190 123.492 120.400 -0.163 0.000 2.258 6 K HA 0.490 4.810 4.320 0.000 0.000 0.284 6 K C 0.520 177.068 176.600 -0.087 0.000 1.051 6 K CA -0.273 55.904 56.287 -0.184 0.000 0.923 6 K CB 1.405 33.660 32.500 -0.408 0.000 1.046 6 K HN 0.833 nan 8.250 nan 0.000 0.474 7 T N -0.595 113.952 114.554 -0.011 0.000 2.912 7 T HA 0.288 4.638 4.350 0.000 0.000 0.280 7 T C 1.156 175.891 174.700 0.059 0.000 0.989 7 T CA -0.874 61.246 62.100 0.033 0.000 0.995 7 T CB 0.581 69.463 68.868 0.022 0.000 1.077 7 T HN 0.465 nan 8.240 nan 0.000 0.531 8 L N 0.776 122.037 121.223 0.063 0.000 2.554 8 L HA 0.081 4.421 4.340 0.000 0.000 0.226 8 L C 2.885 179.777 176.870 0.038 0.000 1.137 8 L CA 0.655 55.532 54.840 0.062 0.000 0.863 8 L CB -1.002 41.089 42.059 0.054 0.000 0.985 8 L HN 0.942 nan 8.230 nan 0.000 0.451 9 T N -2.750 111.821 114.554 0.029 0.000 2.788 9 T HA -0.023 4.327 4.350 0.000 0.000 0.268 9 T C 1.650 176.361 174.700 0.018 0.000 1.044 9 T CA 1.258 63.369 62.100 0.019 0.000 1.139 9 T CB -0.081 68.796 68.868 0.015 0.000 0.867 9 T HN 0.491 nan 8.240 nan 0.000 0.454 10 G N 0.610 109.422 108.800 0.021 0.000 2.336 10 G HA2 -0.160 3.800 3.960 0.000 0.000 0.194 10 G HA3 -0.160 3.800 3.960 0.000 0.000 0.194 10 G C 0.080 174.983 174.900 0.004 0.000 0.999 10 G CA -0.062 45.047 45.100 0.016 0.000 0.669 10 G HN 0.659 nan 8.290 nan 0.000 0.482 11 K N 1.338 121.741 120.400 0.005 0.000 2.414 11 K HA 0.414 4.734 4.320 0.000 0.000 0.272 11 K C -0.658 175.942 176.600 -0.001 0.000 0.993 11 K CA 0.769 57.057 56.287 0.002 0.000 0.964 11 K CB 0.201 32.705 32.500 0.006 0.000 0.925 11 K HN 0.135 nan 8.250 nan 0.000 0.487 12 T N 4.885 119.441 114.554 0.003 0.000 2.809 12 T HA 0.342 4.692 4.350 0.000 0.000 0.284 12 T C -0.317 174.415 174.700 0.054 0.000 0.992 12 T CA -0.760 61.351 62.100 0.017 0.000 0.957 12 T CB 0.597 69.461 68.868 -0.007 0.000 0.942 12 T HN 0.307 nan 8.240 nan 0.000 0.439 13 I N 3.298 123.902 120.570 0.058 0.000 2.371 13 I HA 0.295 4.465 4.170 0.000 0.000 0.290 13 I C 0.805 176.981 176.117 0.098 0.000 1.028 13 I CA -0.502 60.832 61.300 0.056 0.000 1.345 13 I CB 0.235 38.248 38.000 0.021 0.000 1.407 13 I HN 0.479 nan 8.210 nan 0.000 0.501 14 T N 7.686 122.296 114.554 0.093 0.000 2.799 14 T HA 0.702 5.052 4.350 0.000 0.000 0.286 14 T C 0.111 174.781 174.700 -0.050 0.000 0.973 14 T CA -0.399 61.730 62.100 0.048 0.000 1.035 14 T CB 1.206 70.145 68.868 0.119 0.000 0.932 14 T HN 0.307 nan 8.240 nan 0.000 0.469 15 L N 2.361 123.501 121.223 -0.140 0.000 2.381 15 L HA 0.582 4.922 4.340 0.000 0.000 0.268 15 L C -0.164 176.619 176.870 -0.144 0.000 0.997 15 L CA -1.148 53.623 54.840 -0.116 0.000 0.818 15 L CB 2.104 44.102 42.059 -0.102 0.000 1.310 15 L HN 0.455 nan 8.230 nan 0.000 0.416 16 E N 2.591 122.733 120.200 -0.097 0.000 2.115 16 E HA 0.517 4.868 4.350 0.000 0.000 0.282 16 E C -0.991 175.561 176.600 -0.080 0.000 0.987 16 E CA -0.450 55.897 56.400 -0.090 0.000 0.797 16 E CB 1.139 30.803 29.700 -0.061 0.000 1.086 16 E HN 0.387 nan 8.360 nan 0.000 0.397 17 V N 0.905 120.764 119.914 -0.090 0.000 3.156 17 V HA 0.717 4.837 4.120 0.000 0.000 0.310 17 V C -0.784 175.270 176.094 -0.068 0.000 1.234 17 V CA -0.966 61.289 62.300 -0.076 0.000 1.065 17 V CB 2.176 33.946 31.823 -0.089 0.000 1.088 17 V HN 0.512 nan 8.190 nan 0.000 0.451 18 E N 0.720 120.887 120.200 -0.055 0.000 2.256 18 E HA 0.488 4.838 4.350 0.000 0.000 0.267 18 E C -2.347 174.226 176.600 -0.046 0.000 0.892 18 E CA -2.149 54.223 56.400 -0.047 0.000 0.775 18 E CB 2.044 31.724 29.700 -0.034 0.000 1.207 18 E HN 0.484 nan 8.360 nan 0.000 0.420 19 P HA -0.168 nan 4.420 nan 0.000 0.217 19 P C 1.120 178.404 177.300 -0.027 0.000 1.148 19 P CA 1.473 64.550 63.100 -0.038 0.000 0.828 19 P CB 0.190 31.871 31.700 -0.032 0.000 0.783 20 S N -2.269 113.416 115.700 -0.025 0.000 2.515 20 S HA -0.054 4.416 4.470 0.000 0.000 0.231 20 S C 0.665 175.255 174.600 -0.016 0.000 0.987 20 S CA 0.276 58.464 58.200 -0.020 0.000 0.936 20 S CB -1.042 62.146 63.200 -0.019 0.000 0.766 20 S HN 0.083 nan 8.310 nan 0.000 0.528 21 D N 3.896 124.285 120.400 -0.019 0.000 2.450 21 D HA 0.170 4.810 4.640 0.000 0.000 0.247 21 D C 0.680 176.980 176.300 0.000 0.000 1.162 21 D CA 0.517 54.509 54.000 -0.014 0.000 0.879 21 D CB 1.015 41.800 40.800 -0.025 0.000 1.163 21 D HN 0.482 nan 8.370 nan 0.000 0.472 22 T N -0.174 114.383 114.554 0.005 0.000 2.900 22 T HA 0.039 4.389 4.350 0.000 0.000 0.307 22 T C 1.874 176.591 174.700 0.028 0.000 1.065 22 T CA -0.869 61.244 62.100 0.022 0.000 1.105 22 T CB 0.704 69.582 68.868 0.017 0.000 0.979 22 T HN 0.128 nan 8.240 nan 0.000 0.544 23 I N 1.090 121.694 120.570 0.056 0.000 2.151 23 I HA -0.177 3.993 4.170 0.000 0.000 0.243 23 I C 2.595 178.724 176.117 0.020 0.000 1.080 23 I CA 1.811 63.138 61.300 0.044 0.000 1.339 23 I CB -1.507 36.540 38.000 0.079 0.000 1.039 23 I HN 0.965 nan 8.210 nan 0.000 0.409 24 E N 1.118 121.332 120.200 0.023 0.000 2.097 24 E HA -0.320 4.030 4.350 0.000 0.000 0.196 24 E C 1.984 178.587 176.600 0.005 0.000 1.000 24 E CA 2.041 58.449 56.400 0.014 0.000 0.804 24 E CB -0.147 29.562 29.700 0.015 0.000 0.740 24 E HN 0.492 nan 8.360 nan 0.000 0.454 25 N N -0.272 118.430 118.700 0.003 0.000 2.188 25 N HA -0.136 4.604 4.740 0.000 0.000 0.184 25 N C 1.740 177.243 175.510 -0.011 0.000 1.018 25 N CA 1.390 54.437 53.050 -0.004 0.000 0.858 25 N CB -0.045 38.438 38.487 -0.006 0.000 0.989 25 N HN 0.035 nan 8.380 nan 0.000 0.426 26 V N 1.035 120.941 119.914 -0.013 0.000 2.261 26 V HA -0.228 3.892 4.120 0.000 0.000 0.246 26 V C 2.236 178.318 176.094 -0.019 0.000 1.047 26 V CA 1.737 64.023 62.300 -0.024 0.000 1.015 26 V CB -0.507 31.297 31.823 -0.032 0.000 0.642 26 V HN 0.384 nan 8.190 nan 0.000 0.446 27 K N 0.233 120.626 120.400 -0.011 0.000 2.074 27 K HA -0.208 4.112 4.320 0.000 0.000 0.209 27 K C 2.283 178.880 176.600 -0.006 0.000 1.048 27 K CA 1.602 57.885 56.287 -0.007 0.000 0.926 27 K CB -0.493 32.006 32.500 -0.001 0.000 0.713 27 K HN 0.491 nan 8.250 nan 0.000 0.444 28 A N 1.902 124.718 122.820 -0.005 0.000 1.908 28 A HA -0.208 4.112 4.320 0.000 0.000 0.218 28 A C 1.926 179.505 177.584 -0.009 0.000 1.181 28 A CA 1.590 53.623 52.037 -0.006 0.000 0.627 28 A CB -0.321 18.676 19.000 -0.005 0.000 0.818 28 A HN 0.218 nan 8.150 nan 0.000 0.445 29 K N -0.715 119.677 120.400 -0.013 0.000 2.147 29 K HA -0.023 4.297 4.320 0.000 0.000 0.205 29 K C 1.685 178.275 176.600 -0.015 0.000 1.049 29 K CA 1.310 57.587 56.287 -0.017 0.000 0.936 29 K CB -0.282 32.202 32.500 -0.026 0.000 0.722 29 K HN 0.555 nan 8.250 nan 0.000 0.446 30 I N 0.786 121.348 120.570 -0.013 0.000 2.286 30 I HA -0.265 3.905 4.170 0.000 0.000 0.245 30 I C 2.721 178.835 176.117 -0.005 0.000 1.104 30 I CA 1.008 62.302 61.300 -0.009 0.000 1.397 30 I CB -0.112 37.883 38.000 -0.008 0.000 1.072 30 I HN 0.235 nan 8.210 nan 0.000 0.417 31 Q N 0.805 120.602 119.800 -0.004 0.000 2.096 31 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 31 Q C 1.543 177.542 176.000 -0.002 0.000 0.982 31 Q CA 1.886 57.688 55.803 -0.002 0.000 0.850 31 Q CB 0.031 28.768 28.738 -0.001 0.000 0.901 31 Q HN 0.427 nan 8.270 nan 0.000 0.422 32 D N -0.203 120.194 120.400 -0.005 0.000 2.264 32 D HA -0.090 4.550 4.640 0.000 0.000 0.208 32 D C 1.429 177.727 176.300 -0.004 0.000 0.966 32 D CA 0.981 54.978 54.000 -0.005 0.000 0.864 32 D CB 0.185 40.980 40.800 -0.007 0.000 0.933 32 D HN 0.305 nan 8.370 nan 0.000 0.499 33 K N -0.082 120.316 120.400 -0.004 0.000 2.190 33 K HA 0.049 4.369 4.320 0.000 0.000 0.202 33 K C 1.649 178.249 176.600 0.001 0.000 1.045 33 K CA 0.417 56.703 56.287 -0.002 0.000 0.976 33 K CB 0.523 33.022 32.500 -0.002 0.000 0.849 33 K HN -0.083 nan 8.250 nan 0.000 0.468 34 E N -0.619 119.582 120.200 0.001 0.000 2.340 34 E HA 0.054 4.404 4.350 0.000 0.000 0.198 34 E C 1.095 177.696 176.600 0.003 0.000 0.961 34 E CA 0.724 57.126 56.400 0.003 0.000 0.905 34 E CB 1.023 30.725 29.700 0.004 0.000 0.884 34 E HN 0.476 nan 8.360 nan 0.000 0.491 35 G N 1.671 110.473 108.800 0.002 0.000 2.175 35 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 35 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 35 G C 0.368 175.269 174.900 0.003 0.000 0.982 35 G CA 0.196 45.297 45.100 0.002 0.000 0.641 35 G HN 0.226 nan 8.290 nan 0.000 0.527 36 I N 2.652 123.224 120.570 0.003 0.000 2.517 36 I HA 0.237 4.407 4.170 0.000 0.000 0.285 36 I C -1.805 174.314 176.117 0.003 0.000 1.106 36 I CA -1.909 59.393 61.300 0.004 0.000 1.402 36 I CB 0.808 38.811 38.000 0.005 0.000 1.399 36 I HN -0.126 nan 8.210 nan 0.000 0.535 37 P HA 0.035 nan 4.420 nan 0.000 0.263 37 P C -2.026 175.277 177.300 0.004 0.000 1.195 37 P CA -0.913 62.190 63.100 0.004 0.000 0.762 37 P CB 0.133 31.835 31.700 0.004 0.000 0.799 38 P HA -0.194 nan 4.420 nan 0.000 0.216 38 P C 0.708 178.012 177.300 0.006 0.000 1.150 38 P CA 1.525 64.628 63.100 0.004 0.000 0.843 38 P CB -0.224 31.478 31.700 0.004 0.000 0.787 39 D N -1.337 119.067 120.400 0.006 0.000 2.332 39 D HA -0.108 4.532 4.640 0.000 0.000 0.244 39 D C 1.294 177.598 176.300 0.008 0.000 1.136 39 D CA 0.443 54.448 54.000 0.007 0.000 0.884 39 D CB -0.642 40.162 40.800 0.007 0.000 0.906 39 D HN 0.267 nan 8.370 nan 0.000 0.520 40 Q N -0.441 119.364 119.800 0.008 0.000 2.113 40 Q HA 0.076 4.416 4.340 0.000 0.000 0.225 40 Q C -0.337 175.668 176.000 0.009 0.000 0.786 40 Q CA -0.132 55.675 55.803 0.008 0.000 0.989 40 Q CB 0.758 29.501 28.738 0.007 0.000 1.174 40 Q HN 0.285 nan 8.270 nan 0.000 0.470 41 Q N 0.797 120.602 119.800 0.009 0.000 2.257 41 Q HA 0.420 4.760 4.340 0.000 0.000 0.255 41 Q C -0.913 175.094 176.000 0.011 0.000 0.920 41 Q CA -0.033 55.776 55.803 0.010 0.000 0.927 41 Q CB 1.628 30.370 28.738 0.008 0.000 1.229 41 Q HN -0.049 nan 8.270 nan 0.000 0.433 42 R N 2.473 122.981 120.500 0.014 0.000 2.409 42 R HA 0.446 4.786 4.340 0.000 0.000 0.313 42 R C -0.989 175.321 176.300 0.017 0.000 0.953 42 R CA -0.391 55.716 56.100 0.013 0.000 0.849 42 R CB 1.135 31.442 30.300 0.013 0.000 1.171 42 R HN 0.445 nan 8.270 nan 0.000 0.458 43 L N 4.851 126.078 121.223 0.006 0.000 2.295 43 L HA 0.528 4.868 4.340 0.000 0.000 0.285 43 L C -0.543 176.329 176.870 0.003 0.000 1.035 43 L CA -0.940 53.905 54.840 0.008 0.000 0.806 43 L CB 1.375 43.424 42.059 -0.016 0.000 1.214 43 L HN 0.421 nan 8.230 nan 0.000 0.426 44 I N 3.451 124.055 120.570 0.056 0.000 2.433 44 I HA 0.463 4.633 4.170 0.000 0.000 0.292 44 I C -0.835 175.376 176.117 0.158 0.000 1.001 44 I CA -0.146 61.190 61.300 0.061 0.000 1.119 44 I CB 1.843 39.875 38.000 0.053 0.000 1.289 44 I HN 0.274 nan 8.210 nan 0.000 0.438 45 F N 5.806 125.704 119.950 -0.085 0.000 2.588 45 F HA 0.648 5.175 4.527 0.000 0.000 0.318 45 F C 0.371 176.151 175.800 -0.034 0.000 1.155 45 F CA -0.511 57.460 58.000 -0.048 0.000 0.967 45 F CB 1.771 40.719 39.000 -0.086 0.000 1.236 45 F HN 0.678 nan 8.300 nan 0.000 0.455 46 A N 3.691 126.082 122.820 -0.714 0.000 2.791 46 A HA 0.189 4.509 4.320 0.000 0.000 0.292 46 A C 1.479 178.935 177.584 -0.214 0.000 1.487 46 A CA 1.419 53.128 52.037 -0.546 0.000 0.760 46 A CB -2.243 16.397 19.000 -0.600 0.000 1.031 46 A HN 2.771 nan 8.150 nan 0.000 0.503 47 G N -1.948 106.757 108.800 -0.158 0.000 2.160 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 47 G C -0.075 174.797 174.900 -0.046 0.000 1.008 47 G CA 1.237 46.285 45.100 -0.087 0.000 0.724 47 G HN 1.385 nan 8.290 nan 0.000 0.514 48 K N -0.217 120.159 120.400 -0.039 0.000 2.464 48 K HA 0.450 4.770 4.320 0.000 0.000 0.253 48 K C -0.034 176.543 176.600 -0.039 0.000 0.933 48 K CA -0.828 55.452 56.287 -0.011 0.000 0.801 48 K CB 1.652 34.174 32.500 0.037 0.000 1.271 48 K HN 0.284 nan 8.250 nan 0.000 0.430 49 Q N 2.559 122.345 119.800 -0.023 0.000 2.286 49 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 49 Q C -0.386 175.567 176.000 -0.078 0.000 0.941 49 Q CA -0.333 55.447 55.803 -0.037 0.000 0.912 49 Q CB 0.786 29.521 28.738 -0.005 0.000 1.192 49 Q HN 0.329 nan 8.270 nan 0.000 0.410 50 L N 2.613 123.747 121.223 -0.148 0.000 2.331 50 L HA 0.190 4.530 4.340 0.000 0.000 0.278 50 L C 0.501 177.378 176.870 0.011 0.000 1.106 50 L CA -0.294 54.404 54.840 -0.238 0.000 0.824 50 L CB 0.345 42.200 42.059 -0.340 0.000 1.142 50 L HN 0.453 nan 8.230 nan 0.000 0.443 51 E N 2.487 122.801 120.200 0.190 0.000 2.174 51 E HA 0.071 4.421 4.350 0.000 0.000 0.282 51 E C -0.034 176.648 176.600 0.137 0.000 0.992 51 E CA -0.479 56.020 56.400 0.165 0.000 0.803 51 E CB 1.781 31.598 29.700 0.195 0.000 1.090 51 E HN 0.502 nan 8.360 nan 0.000 0.396 52 D N 3.076 123.523 120.400 0.079 0.000 2.126 52 D HA -0.163 4.477 4.640 0.000 0.000 0.190 52 D C 1.555 177.889 176.300 0.056 0.000 1.001 52 D CA 1.637 55.671 54.000 0.057 0.000 0.841 52 D CB -0.036 40.786 40.800 0.036 0.000 0.949 52 D HN 0.689 nan 8.370 nan 0.000 0.446 53 G N 0.508 109.337 108.800 0.049 0.000 2.956 53 G HA2 -0.086 3.874 3.960 0.000 0.000 0.207 53 G HA3 -0.086 3.874 3.960 0.000 0.000 0.207 53 G C 0.740 175.659 174.900 0.032 0.000 1.162 53 G CA -0.075 45.045 45.100 0.034 0.000 0.796 53 G HN 0.041 nan 8.290 nan 0.000 0.527 54 R N -0.063 120.475 120.500 0.063 0.000 2.691 54 R HA 0.552 4.892 4.340 0.000 0.000 0.259 54 R C 0.210 176.550 176.300 0.067 0.000 1.048 54 R CA -0.302 55.816 56.100 0.030 0.000 1.086 54 R CB 0.372 30.661 30.300 -0.019 0.000 1.166 54 R HN 0.173 nan 8.270 nan 0.000 0.526 55 T N -2.914 111.646 114.554 0.009 0.000 2.949 55 T HA 0.379 4.729 4.350 0.000 0.000 0.287 55 T C 1.590 176.346 174.700 0.094 0.000 1.034 55 T CA -0.906 61.215 62.100 0.035 0.000 1.018 55 T CB 0.920 69.782 68.868 -0.009 0.000 1.135 55 T HN 0.395 nan 8.240 nan 0.000 0.532 56 L N 1.132 122.397 121.223 0.071 0.000 2.046 56 L HA -0.092 4.248 4.340 0.000 0.000 0.208 56 L C 3.176 180.075 176.870 0.048 0.000 1.077 56 L CA 1.732 56.615 54.840 0.072 0.000 0.747 56 L CB -0.834 41.205 42.059 -0.033 0.000 0.896 56 L HN 0.952 nan 8.230 nan 0.000 0.432 57 S N -0.874 114.825 115.700 -0.002 0.000 2.402 57 S HA -0.221 4.249 4.470 0.000 0.000 0.233 57 S C 1.445 176.025 174.600 -0.033 0.000 1.030 57 S CA 1.495 59.685 58.200 -0.016 0.000 1.003 57 S CB -0.523 62.661 63.200 -0.026 0.000 0.813 57 S HN 0.392 nan 8.310 nan 0.000 0.477 58 D N 0.154 120.493 120.400 -0.103 0.000 2.350 58 D HA 0.023 4.663 4.640 0.000 0.000 0.216 58 D C 0.484 176.596 176.300 -0.313 0.000 0.968 58 D CA 0.842 54.694 54.000 -0.248 0.000 0.894 58 D CB -0.177 40.378 40.800 -0.410 0.000 0.909 58 D HN 0.622 nan 8.370 nan 0.000 0.520 59 Y N -0.745 119.578 120.300 0.038 0.000 2.527 59 Y HA 0.136 4.686 4.550 0.000 0.000 0.247 59 Y C 0.636 176.623 175.900 0.145 0.000 1.138 59 Y CA -0.492 57.671 58.100 0.104 0.000 1.228 59 Y CB 0.269 38.800 38.460 0.118 0.000 1.252 59 Y HN -0.221 nan 8.280 nan 0.000 0.531 60 N N 0.781 119.587 118.700 0.176 0.000 2.776 60 N HA -0.216 4.524 4.740 0.000 0.000 0.249 60 N C -0.878 174.685 175.510 0.088 0.000 1.111 60 N CA 0.310 53.443 53.050 0.138 0.000 0.711 60 N CB -1.549 37.046 38.487 0.180 0.000 1.065 60 N HN 0.363 nan 8.380 nan 0.000 0.556 61 I N 1.242 121.760 120.570 -0.087 0.000 2.406 61 I HA 0.012 4.182 4.170 0.000 0.000 0.293 61 I C 1.146 177.153 176.117 -0.183 0.000 1.101 61 I CA 0.312 61.384 61.300 -0.380 0.000 1.334 61 I CB 0.366 38.056 38.000 -0.516 0.000 1.421 61 I HN 0.216 nan 8.210 nan 0.000 0.513 62 Q N 5.684 125.411 119.800 -0.122 0.000 2.427 62 Q HA 0.371 4.711 4.340 0.000 0.000 0.232 62 Q C -0.291 175.669 176.000 -0.067 0.000 1.018 62 Q CA -1.164 54.605 55.803 -0.055 0.000 0.965 62 Q CB 1.527 30.269 28.738 0.007 0.000 1.232 62 Q HN 0.489 nan 8.270 nan 0.000 0.510 63 K N 0.494 120.870 120.400 -0.041 0.000 2.489 63 K HA -0.019 4.301 4.320 0.000 0.000 0.278 63 K C -0.319 176.274 176.600 -0.012 0.000 1.000 63 K CA 0.199 56.457 56.287 -0.049 0.000 1.012 63 K CB 0.592 33.075 32.500 -0.027 0.000 0.903 63 K HN 0.589 nan 8.250 nan 0.000 0.485 64 E N 0.011 120.187 120.200 -0.040 0.000 4.047 64 E HA -0.146 4.204 4.350 0.000 0.000 0.340 64 E C -1.063 175.647 176.600 0.183 0.000 0.720 64 E CA 1.067 57.537 56.400 0.116 0.000 1.320 64 E CB -1.461 28.339 29.700 0.167 0.000 1.685 64 E HN 0.677 nan 8.360 nan 0.000 0.416 65 S N 0.299 116.029 115.700 0.050 0.000 2.562 65 S HA 0.362 4.832 4.470 0.000 0.000 0.281 65 S C 0.250 174.950 174.600 0.167 0.000 1.333 65 S CA 0.452 58.712 58.200 0.100 0.000 1.052 65 S CB 1.123 64.237 63.200 -0.144 0.000 0.884 65 S HN 0.344 nan 8.310 nan 0.000 0.506 66 T N 2.989 117.719 114.554 0.294 0.000 2.807 66 T HA 0.659 5.009 4.350 0.000 0.000 0.279 66 T C -0.721 174.150 174.700 0.285 0.000 0.993 66 T CA -0.816 61.434 62.100 0.250 0.000 0.970 66 T CB 0.283 69.282 68.868 0.219 0.000 0.950 66 T HN 0.177 nan 8.240 nan 0.000 0.441 67 L N 3.265 124.572 121.223 0.141 0.000 2.331 67 L HA 0.650 4.990 4.340 0.000 0.000 0.268 67 L C -0.061 176.791 176.870 -0.030 0.000 1.015 67 L CA -0.704 54.234 54.840 0.162 0.000 0.807 67 L CB 1.435 43.536 42.059 0.069 0.000 1.293 67 L HN 0.784 nan 8.230 nan 0.000 0.451 68 H N -0.029 119.091 119.070 0.084 0.000 2.621 68 H HA 0.723 5.279 4.556 0.000 0.000 0.360 68 H C -1.212 174.135 175.328 0.030 0.000 1.163 68 H CA -0.607 55.472 56.048 0.051 0.000 1.194 68 H CB 2.010 31.794 29.762 0.037 0.000 1.649 68 H HN 0.378 nan 8.280 nan 0.000 0.532 69 L N 2.752 124.050 121.223 0.125 0.000 2.333 69 L HA 0.548 4.888 4.340 0.000 0.000 0.280 69 L C -1.478 175.437 176.870 0.075 0.000 1.004 69 L CA -0.602 54.282 54.840 0.072 0.000 0.820 69 L CB 1.325 43.406 42.059 0.037 0.000 1.247 69 L HN 0.440 nan 8.230 nan 0.000 0.416 70 V N 6.074 126.020 119.914 0.053 0.000 2.435 70 V HA 0.395 4.515 4.120 0.000 0.000 0.290 70 V C -0.171 175.938 176.094 0.026 0.000 1.030 70 V CA -0.604 61.719 62.300 0.037 0.000 0.881 70 V CB 1.578 33.417 31.823 0.027 0.000 0.983 70 V HN 0.567 nan 8.190 nan 0.000 0.445 71 L N 6.341 127.578 121.223 0.022 0.000 2.325 71 L HA 0.768 5.108 4.340 0.000 0.000 0.284 71 L C 0.487 177.364 176.870 0.013 0.000 1.089 71 L CA 1.091 55.941 54.840 0.016 0.000 0.836 71 L CB 0.264 42.331 42.059 0.015 0.000 1.184 71 L HN 0.963 nan 8.230 nan 0.000 0.444 72 R N 0.000 120.507 120.500 0.011 0.000 2.786 72 R HA 0.000 4.340 4.340 0.000 0.000 0.208 72 R CA 0.000 nan 56.100 nan 0.000 0.921 72 R CB 0.000 nan 30.300 nan 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535