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 3oj4_1_B 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 0.000 176.256 176.300 -0.073 0.000 0.000 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.000 1 M CB 0.000 32.580 32.600 -0.033 0.000 0.000 2 Q N 1.782 121.528 119.800 -0.089 0.000 2.337 2 Q HA 0.895 5.234 4.340 -0.001 0.000 0.266 2 Q C -1.511 174.372 176.000 -0.195 0.000 1.023 2 Q CA -0.915 54.789 55.803 -0.163 0.000 0.829 2 Q CB 2.240 30.869 28.738 -0.182 0.000 1.306 2 Q HN 0.705 nan 8.270 nan 0.000 0.449 3 I N -1.671 118.728 120.570 -0.285 0.000 3.174 3 I HA 0.643 4.812 4.170 -0.001 0.000 0.313 3 I C -1.429 174.422 176.117 -0.444 0.000 1.155 3 I CA -1.197 59.958 61.300 -0.243 0.000 0.977 3 I CB 1.921 39.858 38.000 -0.105 0.000 1.248 3 I HN 0.411 nan 8.210 nan 0.000 0.453 4 F N 2.022 121.963 119.950 -0.015 0.000 2.507 4 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 4 F C -0.385 175.396 175.800 -0.032 0.000 1.116 4 F CA -0.898 57.090 58.000 -0.021 0.000 0.930 4 F CB 2.233 41.222 39.000 -0.018 0.000 1.146 4 F HN 0.099 nan 8.300 nan 0.000 0.447 5 V N 3.287 123.272 119.914 0.119 0.000 2.378 5 V HA 0.375 4.495 4.120 -0.001 0.000 0.288 5 V C -0.410 175.695 176.094 0.019 0.000 1.016 5 V CA -1.079 61.248 62.300 0.045 0.000 0.840 5 V CB 1.511 33.342 31.823 0.013 0.000 0.994 5 V HN 0.630 nan 8.190 nan 0.000 0.431 6 K N 3.587 123.950 120.400 -0.060 0.000 2.316 6 K HA 0.516 4.835 4.320 -0.001 0.000 0.267 6 K C 0.385 176.942 176.600 -0.073 0.000 1.025 6 K CA -0.361 55.863 56.287 -0.105 0.000 0.896 6 K CB 1.205 33.556 32.500 -0.248 0.000 1.124 6 K HN 0.899 nan 8.250 nan 0.000 0.451 7 T N 0.619 115.163 114.554 -0.018 0.000 2.816 7 T HA 0.118 4.468 4.350 -0.001 0.000 0.282 7 T C 1.443 176.157 174.700 0.023 0.000 0.993 7 T CA -0.752 61.355 62.100 0.012 0.000 0.994 7 T CB 0.579 69.455 68.868 0.013 0.000 1.025 7 T HN 0.555 nan 8.240 nan 0.000 0.529 8 L N -0.907 120.339 121.223 0.037 0.000 2.376 8 L HA 0.106 4.445 4.340 -0.001 0.000 0.219 8 L C 2.319 179.204 176.870 0.025 0.000 1.133 8 L CA 1.482 56.346 54.840 0.041 0.000 0.816 8 L CB -1.670 40.413 42.059 0.040 0.000 0.933 8 L HN 0.896 nan 8.230 nan 0.000 0.449 9 T N -3.606 110.958 114.554 0.018 0.000 2.867 9 T HA 0.314 4.664 4.350 -0.001 0.000 0.268 9 T C 1.669 176.374 174.700 0.009 0.000 1.057 9 T CA 0.977 63.084 62.100 0.012 0.000 1.136 9 T CB -0.210 68.664 68.868 0.010 0.000 0.874 9 T HN 0.705 nan 8.240 nan 0.000 0.466 10 G N 0.895 109.699 108.800 0.007 0.000 2.617 10 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.197 10 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.197 10 G C -0.017 174.882 174.900 -0.002 0.000 1.017 10 G CA -0.383 44.718 45.100 0.001 0.000 0.713 10 G HN 0.587 nan 8.290 nan 0.000 0.481 11 K N 2.058 122.460 120.400 0.003 0.000 2.412 11 K HA 0.475 4.794 4.320 -0.001 0.000 0.281 11 K C -0.327 176.281 176.600 0.013 0.000 1.027 11 K CA 0.698 56.991 56.287 0.009 0.000 0.989 11 K CB 0.672 33.179 32.500 0.011 0.000 0.935 11 K HN 0.194 nan 8.250 nan 0.000 0.475 12 T N 3.883 118.455 114.554 0.029 0.000 2.758 12 T HA 0.408 4.758 4.350 -0.001 0.000 0.285 12 T C 0.179 174.935 174.700 0.093 0.000 0.981 12 T CA -0.690 61.448 62.100 0.064 0.000 0.965 12 T CB 0.362 69.280 68.868 0.084 0.000 0.927 12 T HN 0.301 nan 8.240 nan 0.000 0.448 13 I N 2.628 123.243 120.570 0.075 0.000 2.385 13 I HA 0.338 4.508 4.170 -0.001 0.000 0.294 13 I C 0.513 176.641 176.117 0.018 0.000 0.988 13 I CA -0.590 60.733 61.300 0.039 0.000 1.265 13 I CB 1.367 39.373 38.000 0.010 0.000 1.388 13 I HN 0.498 nan 8.210 nan 0.000 0.480 14 T N 6.809 121.335 114.554 -0.046 0.000 2.767 14 T HA 0.634 4.984 4.350 -0.001 0.000 0.284 14 T C -0.523 174.072 174.700 -0.174 0.000 0.973 14 T CA -0.416 61.562 62.100 -0.204 0.000 0.996 14 T CB 1.128 69.852 68.868 -0.239 0.000 0.927 14 T HN 0.167 nan 8.240 nan 0.000 0.456 15 L N 2.746 123.841 121.223 -0.215 0.000 2.385 15 L HA 0.508 4.848 4.340 -0.001 0.000 0.273 15 L C -0.323 176.458 176.870 -0.148 0.000 0.990 15 L CA -0.739 54.015 54.840 -0.143 0.000 0.821 15 L CB 2.159 44.155 42.059 -0.105 0.000 1.279 15 L HN 0.516 nan 8.230 nan 0.000 0.412 16 E N 2.848 122.983 120.200 -0.108 0.000 2.105 16 E HA 0.524 4.874 4.350 -0.001 0.000 0.285 16 E C -0.941 175.616 176.600 -0.073 0.000 1.055 16 E CA -0.229 56.117 56.400 -0.091 0.000 0.843 16 E CB 0.688 30.346 29.700 -0.070 0.000 1.067 16 E HN 0.364 nan 8.360 nan 0.000 0.398 17 V N 0.481 120.351 119.914 -0.073 0.000 3.156 17 V HA 0.688 4.808 4.120 -0.001 0.000 0.311 17 V C -0.327 175.738 176.094 -0.048 0.000 1.208 17 V CA -0.917 61.348 62.300 -0.059 0.000 1.063 17 V CB 2.012 33.794 31.823 -0.068 0.000 1.098 17 V HN 0.591 nan 8.190 nan 0.000 0.452 18 E N 0.263 120.439 120.200 -0.040 0.000 2.336 18 E HA 0.465 4.815 4.350 -0.001 0.000 0.267 18 E C -2.347 174.236 176.600 -0.029 0.000 0.906 18 E CA -1.858 54.523 56.400 -0.031 0.000 0.781 18 E CB 2.715 32.401 29.700 -0.024 0.000 1.261 18 E HN 0.535 nan 8.360 nan 0.000 0.436 19 P HA -0.137 nan 4.420 nan 0.000 0.220 19 P C 0.947 178.240 177.300 -0.011 0.000 1.148 19 P CA 1.078 64.166 63.100 -0.019 0.000 0.803 19 P CB 0.203 31.895 31.700 -0.013 0.000 0.782 20 S N -2.730 112.964 115.700 -0.010 0.000 2.575 20 S HA 0.066 4.535 4.470 -0.001 0.000 0.215 20 S C 0.510 175.108 174.600 -0.003 0.000 0.966 20 S CA -0.296 57.901 58.200 -0.006 0.000 0.911 20 S CB -0.823 62.373 63.200 -0.006 0.000 0.780 20 S HN -0.011 nan 8.310 nan 0.000 0.514 21 D N 3.523 123.918 120.400 -0.008 0.000 2.414 21 D HA 0.317 4.956 4.640 -0.001 0.000 0.242 21 D C 0.818 177.120 176.300 0.003 0.000 1.129 21 D CA 0.490 54.486 54.000 -0.008 0.000 0.885 21 D CB 1.215 42.004 40.800 -0.019 0.000 1.198 21 D HN 0.460 nan 8.370 nan 0.000 0.437 22 T N -0.807 113.751 114.554 0.007 0.000 2.862 22 T HA 0.242 4.592 4.350 -0.001 0.000 0.276 22 T C 1.652 176.360 174.700 0.012 0.000 0.974 22 T CA -0.818 61.295 62.100 0.021 0.000 0.966 22 T CB 0.633 69.513 68.868 0.020 0.000 1.072 22 T HN 0.118 nan 8.240 nan 0.000 0.538 23 I N 0.567 121.150 120.570 0.022 0.000 2.252 23 I HA -0.075 4.095 4.170 -0.001 0.000 0.245 23 I C 2.462 178.576 176.117 -0.005 0.000 1.102 23 I CA 1.374 62.674 61.300 -0.000 0.000 1.385 23 I CB -1.773 36.230 38.000 0.005 0.000 1.064 23 I HN 0.704 nan 8.210 nan 0.000 0.414 24 E N 1.408 121.610 120.200 0.004 0.000 2.085 24 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 24 E C 1.938 178.535 176.600 -0.005 0.000 0.994 24 E CA 1.277 57.678 56.400 0.001 0.000 0.801 24 E CB -0.350 29.353 29.700 0.004 0.000 0.743 24 E HN 0.445 nan 8.360 nan 0.000 0.453 25 N N 0.006 118.703 118.700 -0.005 0.000 2.104 25 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 25 N C 1.802 177.302 175.510 -0.017 0.000 1.024 25 N CA 1.131 54.175 53.050 -0.011 0.000 0.853 25 N CB -0.491 37.990 38.487 -0.011 0.000 1.008 25 N HN 0.048 nan 8.380 nan 0.000 0.424 26 V N 1.323 121.224 119.914 -0.021 0.000 2.270 26 V HA -0.165 3.954 4.120 -0.001 0.000 0.245 26 V C 2.100 178.180 176.094 -0.024 0.000 1.043 26 V CA 1.466 63.749 62.300 -0.029 0.000 1.014 26 V CB -0.394 31.405 31.823 -0.040 0.000 0.645 26 V HN 0.278 nan 8.190 nan 0.000 0.447 27 K N 0.160 120.548 120.400 -0.019 0.000 2.211 27 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 27 K C 2.130 178.723 176.600 -0.012 0.000 1.047 27 K CA 1.347 57.626 56.287 -0.014 0.000 0.935 27 K CB -0.313 32.181 32.500 -0.010 0.000 0.728 27 K HN 0.504 nan 8.250 nan 0.000 0.452 28 A N 1.250 124.063 122.820 -0.012 0.000 1.970 28 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 28 A C 1.734 179.309 177.584 -0.014 0.000 1.170 28 A CA 1.030 53.060 52.037 -0.011 0.000 0.645 28 A CB -0.042 18.953 19.000 -0.010 0.000 0.816 28 A HN 0.122 nan 8.150 nan 0.000 0.447 29 K N -0.400 119.989 120.400 -0.019 0.000 2.155 29 K HA 0.058 4.378 4.320 -0.001 0.000 0.203 29 K C 1.531 178.117 176.600 -0.022 0.000 1.052 29 K CA 1.172 57.445 56.287 -0.023 0.000 0.948 29 K CB -0.223 32.259 32.500 -0.030 0.000 0.728 29 K HN 0.532 nan 8.250 nan 0.000 0.448 30 I N 0.877 121.435 120.570 -0.020 0.000 2.617 30 I HA -0.200 3.970 4.170 -0.001 0.000 0.256 30 I C 2.593 178.703 176.117 -0.012 0.000 1.167 30 I CA 0.768 62.059 61.300 -0.016 0.000 1.469 30 I CB -0.120 37.873 38.000 -0.013 0.000 1.098 30 I HN 0.198 nan 8.210 nan 0.000 0.436 31 Q N 1.199 120.993 119.800 -0.010 0.000 2.170 31 Q HA -0.250 4.090 4.340 -0.001 0.000 0.203 31 Q C 1.394 177.389 176.000 -0.009 0.000 0.976 31 Q CA 1.909 57.708 55.803 -0.008 0.000 0.858 31 Q CB 0.082 28.816 28.738 -0.007 0.000 0.907 31 Q HN 0.499 nan 8.270 nan 0.000 0.433 32 D N -0.513 119.880 120.400 -0.012 0.000 2.183 32 D HA -0.107 4.533 4.640 -0.001 0.000 0.203 32 D C 1.724 178.016 176.300 -0.012 0.000 0.969 32 D CA 0.873 54.866 54.000 -0.012 0.000 0.842 32 D CB 0.292 41.083 40.800 -0.015 0.000 0.957 32 D HN 0.074 nan 8.370 nan 0.000 0.484 33 K N 0.132 120.523 120.400 -0.014 0.000 2.078 33 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 33 K C 1.684 178.279 176.600 -0.008 0.000 1.043 33 K CA 0.821 57.100 56.287 -0.013 0.000 0.960 33 K CB 0.231 32.721 32.500 -0.018 0.000 0.761 33 K HN 0.122 nan 8.250 nan 0.000 0.448 34 E N -0.901 119.295 120.200 -0.007 0.000 2.228 34 E HA 0.075 4.424 4.350 -0.001 0.000 0.197 34 E C 0.584 177.183 176.600 -0.003 0.000 0.909 34 E CA 0.667 57.065 56.400 -0.003 0.000 0.911 34 E CB 0.703 30.402 29.700 -0.002 0.000 0.887 34 E HN 0.411 nan 8.360 nan 0.000 0.481 35 G N 1.980 110.778 108.800 -0.004 0.000 2.455 35 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.169 35 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.169 35 G C -0.157 174.742 174.900 -0.002 0.000 1.074 35 G CA -0.168 44.931 45.100 -0.003 0.000 0.796 35 G HN 0.107 nan 8.290 nan 0.000 0.489 36 I N 0.988 121.557 120.570 -0.002 0.000 2.428 36 I HA 0.269 4.439 4.170 -0.001 0.000 0.279 36 I C -2.091 174.025 176.117 -0.001 0.000 1.040 36 I CA -2.353 58.947 61.300 -0.000 0.000 1.171 36 I CB 1.596 39.597 38.000 0.001 0.000 1.312 36 I HN -0.137 nan 8.210 nan 0.000 0.470 37 P HA -0.064 nan 4.420 nan 0.000 0.261 37 P C -1.904 175.396 177.300 -0.001 0.000 1.158 37 P CA -0.514 62.586 63.100 -0.001 0.000 0.758 37 P CB 0.070 31.770 31.700 0.000 0.000 0.763 38 P HA -0.211 nan 4.420 nan 0.000 0.218 38 P C 0.986 178.286 177.300 0.000 0.000 1.146 38 P CA 1.466 64.565 63.100 -0.002 0.000 0.813 38 P CB -0.185 31.514 31.700 -0.002 0.000 0.778 39 D N -0.839 119.562 120.400 0.001 0.000 2.264 39 D HA -0.172 4.468 4.640 -0.001 0.000 0.208 39 D C 1.538 177.840 176.300 0.003 0.000 0.966 39 D CA 1.031 55.032 54.000 0.003 0.000 0.864 39 D CB -0.946 39.856 40.800 0.003 0.000 0.933 39 D HN 0.253 nan 8.370 nan 0.000 0.499 40 Q N -0.248 119.554 119.800 0.003 0.000 2.280 40 Q HA 0.121 4.460 4.340 -0.001 0.000 0.201 40 Q C 0.086 176.089 176.000 0.005 0.000 0.890 40 Q CA -0.065 55.740 55.803 0.004 0.000 0.947 40 Q CB 0.618 29.358 28.738 0.004 0.000 1.081 40 Q HN 0.442 nan 8.270 nan 0.000 0.502 41 Q N 0.445 120.247 119.800 0.003 0.000 2.230 41 Q HA 0.391 4.731 4.340 -0.001 0.000 0.248 41 Q C -0.559 175.444 176.000 0.004 0.000 0.915 41 Q CA -0.079 55.727 55.803 0.004 0.000 0.900 41 Q CB 1.457 30.196 28.738 0.000 0.000 1.229 41 Q HN -0.053 nan 8.270 nan 0.000 0.439 42 R N 2.386 122.891 120.500 0.008 0.000 2.473 42 R HA 0.412 4.751 4.340 -0.001 0.000 0.303 42 R C -1.278 175.030 176.300 0.012 0.000 1.002 42 R CA -0.388 55.716 56.100 0.008 0.000 0.884 42 R CB 0.964 31.270 30.300 0.011 0.000 1.173 42 R HN 0.491 nan 8.270 nan 0.000 0.464 43 L N 5.373 126.596 121.223 -0.001 0.000 2.309 43 L HA 0.594 4.933 4.340 -0.001 0.000 0.282 43 L C -0.264 176.606 176.870 0.001 0.000 1.036 43 L CA -0.594 54.247 54.840 0.002 0.000 0.806 43 L CB 1.488 43.529 42.059 -0.030 0.000 1.220 43 L HN 0.455 nan 8.230 nan 0.000 0.429 44 I N 2.097 122.701 120.570 0.056 0.000 2.740 44 I HA 0.455 4.624 4.170 -0.001 0.000 0.303 44 I C -1.195 175.032 176.117 0.183 0.000 1.044 44 I CA -0.660 60.679 61.300 0.065 0.000 1.064 44 I CB 2.430 40.451 38.000 0.034 0.000 1.249 44 I HN 0.330 nan 8.210 nan 0.000 0.433 45 F N 4.256 124.184 119.950 -0.037 0.000 2.562 45 F HA 0.621 5.148 4.527 -0.000 0.000 0.319 45 F C 0.626 176.442 175.800 0.028 0.000 1.154 45 F CA -0.802 57.206 58.000 0.013 0.000 0.931 45 F CB 1.640 40.626 39.000 -0.024 0.000 1.198 45 F HN 0.691 nan 8.300 nan 0.000 0.444 46 A N 3.875 126.402 122.820 -0.489 0.000 2.744 46 A HA 0.113 4.432 4.320 -0.001 0.000 0.300 46 A C 1.631 179.063 177.584 -0.254 0.000 1.512 46 A CA 1.829 53.571 52.037 -0.492 0.000 0.851 46 A CB -2.054 16.437 19.000 -0.849 0.000 0.987 46 A HN 2.647 nan 8.150 nan 0.000 0.507 47 G N -2.296 106.408 108.800 -0.159 0.000 2.184 47 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.206 47 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.206 47 G C -0.053 174.827 174.900 -0.033 0.000 0.995 47 G CA 0.868 45.911 45.100 -0.094 0.000 0.651 47 G HN 1.536 nan 8.290 nan 0.000 0.511 48 K N 0.769 121.172 120.400 0.004 0.000 2.376 48 K HA 0.580 4.900 4.320 -0.001 0.000 0.257 48 K C 0.122 176.747 176.600 0.042 0.000 0.939 48 K CA -0.696 55.632 56.287 0.068 0.000 0.809 48 K CB 1.163 33.768 32.500 0.176 0.000 1.121 48 K HN 0.173 nan 8.250 nan 0.000 0.425 49 Q N 4.624 124.444 119.800 0.033 0.000 2.297 49 Q HA 0.147 4.487 4.340 -0.001 0.000 0.267 49 Q C -0.754 175.220 176.000 -0.044 0.000 1.006 49 Q CA -0.298 55.503 55.803 -0.002 0.000 0.896 49 Q CB 0.569 29.316 28.738 0.015 0.000 1.186 49 Q HN 0.564 nan 8.270 nan 0.000 0.392 50 L N 4.012 125.127 121.223 -0.181 0.000 2.380 50 L HA 0.230 4.570 4.340 -0.001 0.000 0.273 50 L C -0.085 176.744 176.870 -0.069 0.000 1.138 50 L CA 0.071 54.689 54.840 -0.369 0.000 0.832 50 L CB 0.610 42.396 42.059 -0.454 0.000 1.124 50 L HN 0.644 nan 8.230 nan 0.000 0.454 51 E N 2.431 122.693 120.200 0.103 0.000 2.133 51 E HA 0.178 4.528 4.350 -0.001 0.000 0.274 51 E C -1.057 175.610 176.600 0.111 0.000 0.930 51 E CA -0.774 55.700 56.400 0.122 0.000 0.770 51 E CB 1.414 31.212 29.700 0.163 0.000 1.104 51 E HN 0.437 nan 8.360 nan 0.000 0.403 52 D N 1.881 122.316 120.400 0.058 0.000 2.583 52 D HA -0.003 4.637 4.640 -0.001 0.000 0.232 52 D C 1.111 177.445 176.300 0.057 0.000 1.128 52 D CA 1.572 55.600 54.000 0.047 0.000 0.859 52 D CB 1.054 41.871 40.800 0.027 0.000 1.169 52 D HN 0.885 nan 8.370 nan 0.000 0.481 53 G N 2.693 111.525 108.800 0.055 0.000 2.184 53 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.206 53 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.206 53 G C 0.415 175.348 174.900 0.055 0.000 0.995 53 G CA -0.382 44.745 45.100 0.046 0.000 0.651 53 G HN 0.521 nan 8.290 nan 0.000 0.511 54 R N 0.827 121.386 120.500 0.098 0.000 2.740 54 R HA 0.630 4.970 4.340 -0.001 0.000 0.282 54 R C 0.695 177.082 176.300 0.144 0.000 0.969 54 R CA 0.026 56.191 56.100 0.107 0.000 0.918 54 R CB 1.432 31.810 30.300 0.129 0.000 1.175 54 R HN 0.320 nan 8.270 nan 0.000 0.464 55 T N -0.936 113.669 114.554 0.086 0.000 2.788 55 T HA 0.149 4.499 4.350 -0.001 0.000 0.280 55 T C 1.209 175.995 174.700 0.143 0.000 0.984 55 T CA -0.705 61.442 62.100 0.078 0.000 0.972 55 T CB 0.570 69.454 68.868 0.027 0.000 1.039 55 T HN 0.233 nan 8.240 nan 0.000 0.530 56 L N 1.277 122.550 121.223 0.084 0.000 2.217 56 L HA 0.032 4.371 4.340 -0.001 0.000 0.211 56 L C 3.019 179.921 176.870 0.053 0.000 1.107 56 L CA 1.824 56.706 54.840 0.071 0.000 0.783 56 L CB -1.207 40.835 42.059 -0.029 0.000 0.919 56 L HN 0.974 nan 8.230 nan 0.000 0.442 57 S N -1.488 114.225 115.700 0.022 0.000 2.419 57 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 57 S C 1.631 176.224 174.600 -0.011 0.000 1.016 57 S CA 1.151 59.353 58.200 0.004 0.000 0.974 57 S CB -0.443 62.754 63.200 -0.005 0.000 0.786 57 S HN 0.402 nan 8.310 nan 0.000 0.492 58 D N 1.249 121.619 120.400 -0.049 0.000 2.097 58 D HA -0.065 4.575 4.640 -0.001 0.000 0.195 58 D C 1.336 177.520 176.300 -0.193 0.000 0.989 58 D CA 1.305 55.196 54.000 -0.183 0.000 0.827 58 D CB -0.517 40.061 40.800 -0.370 0.000 0.966 58 D HN 0.603 nan 8.370 nan 0.000 0.456 59 Y N 0.052 120.369 120.300 0.028 0.000 2.529 59 Y HA 0.025 4.575 4.550 -0.001 0.000 0.290 59 Y C 0.688 176.673 175.900 0.141 0.000 1.177 59 Y CA 0.175 58.331 58.100 0.093 0.000 1.305 59 Y CB -0.367 38.147 38.460 0.090 0.000 1.047 59 Y HN -0.090 nan 8.280 nan 0.000 0.522 60 N N 0.320 119.116 118.700 0.160 0.000 2.747 60 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 60 N C -0.981 174.588 175.510 0.099 0.000 1.107 60 N CA 0.265 53.400 53.050 0.142 0.000 0.707 60 N CB -1.548 37.051 38.487 0.186 0.000 1.054 60 N HN 0.352 nan 8.380 nan 0.000 0.555 61 I N 1.020 121.517 120.570 -0.121 0.000 2.421 61 I HA 0.047 4.217 4.170 -0.001 0.000 0.291 61 I C 1.181 177.218 176.117 -0.134 0.000 1.089 61 I CA 0.171 61.240 61.300 -0.384 0.000 1.354 61 I CB 0.551 38.188 38.000 -0.605 0.000 1.413 61 I HN 0.249 nan 8.210 nan 0.000 0.513 62 Q N 5.533 125.308 119.800 -0.041 0.000 3.184 62 Q HA 0.391 4.731 4.340 -0.001 0.000 0.236 62 Q C -0.376 175.633 176.000 0.015 0.000 1.038 62 Q CA -1.185 54.622 55.803 0.007 0.000 0.857 62 Q CB 0.986 29.755 28.738 0.052 0.000 1.957 62 Q HN 0.510 nan 8.270 nan 0.000 0.453 63 K N 0.496 120.916 120.400 0.033 0.000 2.401 63 K HA 0.073 4.393 4.320 -0.001 0.000 0.278 63 K C -0.573 176.084 176.600 0.095 0.000 1.018 63 K CA 0.210 56.521 56.287 0.041 0.000 0.981 63 K CB 0.610 33.131 32.500 0.035 0.000 0.933 63 K HN 0.621 nan 8.250 nan 0.000 0.477 64 E N -0.252 120.025 120.200 0.129 0.000 3.916 64 E HA -0.204 4.146 4.350 -0.001 0.000 0.331 64 E C -0.763 176.030 176.600 0.321 0.000 0.729 64 E CA 1.023 57.599 56.400 0.294 0.000 1.222 64 E CB -1.285 28.562 29.700 0.245 0.000 1.633 64 E HN 0.715 nan 8.360 nan 0.000 0.437 65 S N 0.660 116.493 115.700 0.221 0.000 2.572 65 S HA 0.271 4.740 4.470 -0.001 0.000 0.279 65 S C 0.189 174.966 174.600 0.295 0.000 1.341 65 S CA 0.172 58.532 58.200 0.267 0.000 1.043 65 S CB 1.041 64.345 63.200 0.173 0.000 0.887 65 S HN 0.185 nan 8.310 nan 0.000 0.516 66 T N 3.637 118.411 114.554 0.367 0.000 2.809 66 T HA 0.465 4.815 4.350 -0.001 0.000 0.284 66 T C -0.480 174.414 174.700 0.324 0.000 0.992 66 T CA -0.568 61.698 62.100 0.277 0.000 0.957 66 T CB 0.422 69.377 68.868 0.144 0.000 0.942 66 T HN 0.356 nan 8.240 nan 0.000 0.439 67 L N 3.590 124.931 121.223 0.197 0.000 2.282 67 L HA 0.485 4.825 4.340 -0.001 0.000 0.288 67 L C 0.041 176.972 176.870 0.101 0.000 1.033 67 L CA -1.042 53.921 54.840 0.205 0.000 0.807 67 L CB 0.574 42.686 42.059 0.088 0.000 1.209 67 L HN 0.647 nan 8.230 nan 0.000 0.423 68 H N 2.778 121.905 119.070 0.095 0.000 2.652 68 H HA 0.413 4.969 4.556 -0.001 0.000 0.349 68 H C -0.584 174.765 175.328 0.035 0.000 1.099 68 H CA -0.089 55.991 56.048 0.053 0.000 1.417 68 H CB 1.379 31.162 29.762 0.035 0.000 1.457 68 H HN 0.304 nan 8.280 nan 0.000 0.568 69 L N 3.988 125.282 121.223 0.119 0.000 2.372 69 L HA 0.362 4.702 4.340 -0.001 0.000 0.273 69 L C -1.339 175.568 176.870 0.062 0.000 0.989 69 L CA -0.610 54.271 54.840 0.069 0.000 0.841 69 L CB 1.103 43.183 42.059 0.035 0.000 1.225 69 L HN 0.407 nan 8.230 nan 0.000 0.414 70 V N 5.935 125.880 119.914 0.052 0.000 2.498 70 V HA 0.269 4.388 4.120 -0.001 0.000 0.279 70 V C 0.078 176.186 176.094 0.024 0.000 1.048 70 V CA -0.486 61.836 62.300 0.037 0.000 0.967 70 V CB 1.199 33.039 31.823 0.028 0.000 0.988 70 V HN 0.513 nan 8.190 nan 0.000 0.473 71 L N 6.782 128.017 121.223 0.021 0.000 2.312 71 L HA 0.357 4.697 4.340 -0.001 0.000 0.287 71 L C 1.022 177.899 176.870 0.012 0.000 1.091 71 L CA 0.346 55.195 54.840 0.014 0.000 0.846 71 L CB -0.108 41.959 42.059 0.013 0.000 1.219 71 L HN 0.529 nan 8.230 nan 0.000 0.439 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.304 30.300 0.007 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535