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 3ehv_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 0.000 176.238 176.300 -0.103 0.000 0.000 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.000 1 M CB 0.000 32.566 32.600 -0.056 0.000 0.000 2 Q N 2.193 121.914 119.800 -0.131 0.000 2.333 2 Q HA 0.859 5.198 4.340 -0.002 0.000 0.267 2 Q C -1.608 174.195 176.000 -0.329 0.000 1.012 2 Q CA -0.832 54.826 55.803 -0.242 0.000 0.824 2 Q CB 2.078 30.660 28.738 -0.260 0.000 1.290 2 Q HN 0.717 nan 8.270 nan 0.000 0.449 3 I N -0.923 119.399 120.570 -0.414 0.000 3.108 3 I HA 0.684 4.852 4.170 -0.002 0.000 0.312 3 I C -1.352 174.414 176.117 -0.585 0.000 1.095 3 I CA -1.215 59.868 61.300 -0.361 0.000 1.000 3 I CB 1.795 39.691 38.000 -0.173 0.000 1.229 3 I HN 0.427 nan 8.210 nan 0.000 0.454 4 F N 1.783 121.703 119.950 -0.051 0.000 2.546 4 F HA 0.768 5.294 4.527 -0.001 0.000 0.320 4 F C -0.379 175.381 175.800 -0.067 0.000 1.076 4 F CA -0.996 56.975 58.000 -0.048 0.000 0.928 4 F CB 2.202 41.177 39.000 -0.042 0.000 1.189 4 F HN 0.114 nan 8.300 nan 0.000 0.465 5 V N 1.973 121.957 119.914 0.117 0.000 2.577 5 V HA 0.357 4.476 4.120 -0.002 0.000 0.303 5 V C -0.685 175.443 176.094 0.058 0.000 1.042 5 V CA -1.349 60.978 62.300 0.044 0.000 0.872 5 V CB 1.922 33.756 31.823 0.019 0.000 0.998 5 V HN 0.612 nan 8.190 nan 0.000 0.423 6 K N 3.209 123.636 120.400 0.044 0.000 2.262 6 K HA 0.480 4.799 4.320 -0.002 0.000 0.282 6 K C 0.529 177.194 176.600 0.108 0.000 1.066 6 K CA -0.333 56.014 56.287 0.100 0.000 0.901 6 K CB 1.479 34.098 32.500 0.198 0.000 1.089 6 K HN 0.901 nan 8.250 nan 0.000 0.476 7 T N -0.572 114.028 114.554 0.076 0.000 2.770 7 T HA 0.171 4.520 4.350 -0.002 0.000 0.281 7 T C 1.482 176.216 174.700 0.056 0.000 0.981 7 T CA -0.655 61.480 62.100 0.059 0.000 0.955 7 T CB 0.416 69.309 68.868 0.041 0.000 1.060 7 T HN 0.460 nan 8.240 nan 0.000 0.531 8 L N 0.616 121.863 121.223 0.039 0.000 2.362 8 L HA 0.017 4.356 4.340 -0.002 0.000 0.219 8 L C 2.791 179.675 176.870 0.024 0.000 1.134 8 L CA 1.395 56.253 54.840 0.029 0.000 0.807 8 L CB -0.860 41.212 42.059 0.021 0.000 0.927 8 L HN 0.990 nan 8.230 nan 0.000 0.447 9 T N -4.746 109.824 114.554 0.026 0.000 3.086 9 T HA 0.309 4.658 4.350 -0.002 0.000 0.250 9 T C 1.448 176.163 174.700 0.025 0.000 1.074 9 T CA 0.454 62.567 62.100 0.021 0.000 0.988 9 T CB 0.814 69.694 68.868 0.019 0.000 0.988 9 T HN 0.413 nan 8.240 nan 0.000 0.530 10 G N 2.304 111.125 108.800 0.035 0.000 2.194 10 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.236 10 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.236 10 G C 0.050 174.975 174.900 0.043 0.000 0.987 10 G CA 0.055 45.179 45.100 0.040 0.000 0.635 10 G HN 0.969 nan 8.290 nan 0.000 0.520 11 K N 0.833 121.257 120.400 0.039 0.000 2.295 11 K HA 0.548 4.867 4.320 -0.002 0.000 0.270 11 K C -0.739 175.892 176.600 0.052 0.000 1.011 11 K CA 0.096 56.407 56.287 0.039 0.000 0.953 11 K CB 0.918 33.438 32.500 0.033 0.000 0.956 11 K HN 0.025 nan 8.250 nan 0.000 0.477 12 T N 4.095 118.683 114.554 0.058 0.000 2.771 12 T HA 0.403 4.752 4.350 -0.002 0.000 0.281 12 T C 0.180 174.942 174.700 0.103 0.000 0.982 12 T CA -0.825 61.326 62.100 0.085 0.000 0.978 12 T CB 0.310 69.228 68.868 0.082 0.000 0.930 12 T HN 0.652 nan 8.240 nan 0.000 0.447 13 I N -0.029 120.601 120.570 0.101 0.000 2.750 13 I HA 0.773 4.942 4.170 -0.002 0.000 0.308 13 I C -0.390 175.765 176.117 0.064 0.000 1.016 13 I CA -0.828 60.515 61.300 0.071 0.000 1.098 13 I CB 2.092 40.111 38.000 0.031 0.000 1.279 13 I HN 0.318 nan 8.210 nan 0.000 0.454 14 T N 4.929 119.481 114.554 -0.004 0.000 2.823 14 T HA 0.689 5.038 4.350 -0.002 0.000 0.279 14 T C -0.613 173.998 174.700 -0.148 0.000 0.998 14 T CA -0.371 61.643 62.100 -0.144 0.000 0.994 14 T CB 1.556 70.344 68.868 -0.132 0.000 0.960 14 T HN 0.306 nan 8.240 nan 0.000 0.448 15 L N 2.584 123.677 121.223 -0.218 0.000 2.381 15 L HA 0.583 4.922 4.340 -0.002 0.000 0.268 15 L C -0.385 176.383 176.870 -0.170 0.000 0.997 15 L CA -0.806 53.942 54.840 -0.153 0.000 0.818 15 L CB 2.035 44.019 42.059 -0.124 0.000 1.310 15 L HN 0.552 nan 8.230 nan 0.000 0.416 16 E N 2.455 122.584 120.200 -0.117 0.000 2.109 16 E HA 0.618 4.967 4.350 -0.002 0.000 0.278 16 E C -1.213 175.337 176.600 -0.083 0.000 0.954 16 E CA -0.427 55.911 56.400 -0.103 0.000 0.779 16 E CB 0.986 30.640 29.700 -0.077 0.000 1.093 16 E HN 0.371 nan 8.360 nan 0.000 0.401 17 V N 0.534 120.396 119.914 -0.086 0.000 3.160 17 V HA 0.657 4.776 4.120 -0.002 0.000 0.310 17 V C -0.316 175.744 176.094 -0.058 0.000 1.181 17 V CA -1.012 61.246 62.300 -0.069 0.000 1.047 17 V CB 1.905 33.682 31.823 -0.076 0.000 1.068 17 V HN 0.608 nan 8.190 nan 0.000 0.441 18 E N 1.418 121.590 120.200 -0.046 0.000 2.222 18 E HA 0.390 4.739 4.350 -0.002 0.000 0.272 18 E C -2.108 174.469 176.600 -0.038 0.000 0.982 18 E CA -1.839 54.538 56.400 -0.038 0.000 0.842 18 E CB 2.090 31.773 29.700 -0.029 0.000 1.144 18 E HN 0.523 nan 8.360 nan 0.000 0.397 19 P HA -0.212 nan 4.420 nan 0.000 0.217 19 P C 1.007 178.291 177.300 -0.027 0.000 1.151 19 P CA 1.483 64.564 63.100 -0.033 0.000 0.849 19 P CB 0.184 31.868 31.700 -0.026 0.000 0.787 20 S N -2.962 112.725 115.700 -0.022 0.000 2.582 20 S HA 0.097 4.566 4.470 -0.002 0.000 0.234 20 S C 0.518 175.110 174.600 -0.013 0.000 0.961 20 S CA -0.492 57.698 58.200 -0.017 0.000 0.953 20 S CB -0.767 62.423 63.200 -0.017 0.000 0.800 20 S HN -0.058 nan 8.310 nan 0.000 0.471 21 D N 3.833 124.223 120.400 -0.017 0.000 2.443 21 D HA 0.137 4.776 4.640 -0.002 0.000 0.239 21 D C 0.676 176.976 176.300 0.000 0.000 1.136 21 D CA 0.706 54.698 54.000 -0.014 0.000 0.879 21 D CB 1.466 42.251 40.800 -0.025 0.000 1.195 21 D HN 0.551 nan 8.370 nan 0.000 0.443 22 T N -0.187 114.371 114.554 0.006 0.000 2.849 22 T HA 0.172 4.521 4.350 -0.002 0.000 0.284 22 T C 1.881 176.595 174.700 0.023 0.000 1.004 22 T CA -0.915 61.200 62.100 0.024 0.000 1.021 22 T CB 0.840 69.721 68.868 0.020 0.000 1.013 22 T HN 0.158 nan 8.240 nan 0.000 0.527 23 I N 0.542 121.139 120.570 0.044 0.000 2.361 23 I HA -0.103 4.066 4.170 -0.002 0.000 0.251 23 I C 2.509 178.632 176.117 0.009 0.000 1.133 23 I CA 1.415 62.729 61.300 0.023 0.000 1.413 23 I CB -1.438 36.582 38.000 0.034 0.000 1.073 23 I HN 0.938 nan 8.210 nan 0.000 0.424 24 E N 1.373 121.582 120.200 0.016 0.000 2.077 24 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 24 E C 1.923 178.524 176.600 0.001 0.000 0.989 24 E CA 1.511 57.916 56.400 0.009 0.000 0.800 24 E CB -0.053 29.654 29.700 0.012 0.000 0.746 24 E HN 0.568 nan 8.360 nan 0.000 0.452 25 N N -0.409 118.290 118.700 -0.001 0.000 2.120 25 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 25 N C 1.907 177.408 175.510 -0.014 0.000 1.024 25 N CA 1.181 54.227 53.050 -0.008 0.000 0.852 25 N CB 0.132 38.613 38.487 -0.010 0.000 1.003 25 N HN 0.024 nan 8.380 nan 0.000 0.424 26 V N 1.775 121.679 119.914 -0.017 0.000 2.343 26 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 26 V C 2.043 178.125 176.094 -0.020 0.000 1.051 26 V CA 1.602 63.887 62.300 -0.025 0.000 1.036 26 V CB -0.371 31.432 31.823 -0.033 0.000 0.654 26 V HN 0.273 nan 8.190 nan 0.000 0.451 27 K N 0.211 120.604 120.400 -0.013 0.000 2.097 27 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 27 K C 2.289 178.885 176.600 -0.007 0.000 1.049 27 K CA 1.422 57.704 56.287 -0.008 0.000 0.933 27 K CB -0.390 32.108 32.500 -0.003 0.000 0.717 27 K HN 0.488 nan 8.250 nan 0.000 0.442 28 A N 1.928 124.743 122.820 -0.008 0.000 1.902 28 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 28 A C 1.875 179.453 177.584 -0.011 0.000 1.181 28 A CA 1.492 53.524 52.037 -0.008 0.000 0.623 28 A CB -0.257 18.739 19.000 -0.008 0.000 0.818 28 A HN 0.194 nan 8.150 nan 0.000 0.443 29 K N -0.451 119.940 120.400 -0.016 0.000 2.097 29 K HA -0.014 4.304 4.320 -0.002 0.000 0.206 29 K C 1.722 178.311 176.600 -0.017 0.000 1.049 29 K CA 1.426 57.701 56.287 -0.020 0.000 0.933 29 K CB -0.332 32.151 32.500 -0.029 0.000 0.717 29 K HN 0.526 nan 8.250 nan 0.000 0.442 30 I N 1.193 121.755 120.570 -0.015 0.000 2.315 30 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 30 I C 2.793 178.907 176.117 -0.005 0.000 1.117 30 I CA 1.108 62.403 61.300 -0.009 0.000 1.404 30 I CB -0.195 37.802 38.000 -0.006 0.000 1.071 30 I HN 0.280 nan 8.210 nan 0.000 0.419 31 Q N 0.988 120.786 119.800 -0.005 0.000 2.084 31 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 31 Q C 1.646 177.644 176.000 -0.003 0.000 0.978 31 Q CA 1.975 57.777 55.803 -0.002 0.000 0.844 31 Q CB 0.076 28.812 28.738 -0.002 0.000 0.898 31 Q HN 0.434 nan 8.270 nan 0.000 0.426 32 D N 0.095 120.492 120.400 -0.006 0.000 2.117 32 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 32 D C 1.820 178.117 176.300 -0.005 0.000 0.982 32 D CA 0.921 54.917 54.000 -0.006 0.000 0.828 32 D CB 0.011 40.806 40.800 -0.009 0.000 0.967 32 D HN 0.182 nan 8.370 nan 0.000 0.464 33 K N 0.495 120.891 120.400 -0.006 0.000 2.001 33 K HA -0.053 4.266 4.320 -0.002 0.000 0.208 33 K C 1.649 178.250 176.600 0.001 0.000 1.048 33 K CA 0.936 57.220 56.287 -0.004 0.000 0.932 33 K CB 0.064 32.560 32.500 -0.007 0.000 0.715 33 K HN 0.155 nan 8.250 nan 0.000 0.437 34 E N -1.322 118.879 120.200 0.002 0.000 2.511 34 E HA 0.106 4.455 4.350 -0.002 0.000 0.209 34 E C 0.936 177.539 176.600 0.005 0.000 0.986 34 E CA 0.507 56.911 56.400 0.006 0.000 0.974 34 E CB 1.062 30.767 29.700 0.009 0.000 1.030 34 E HN 0.478 nan 8.360 nan 0.000 0.490 35 G N 1.988 110.790 108.800 0.003 0.000 2.176 35 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.253 35 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.253 35 G C 0.392 175.294 174.900 0.003 0.000 0.979 35 G CA 0.192 45.294 45.100 0.003 0.000 0.641 35 G HN 0.261 nan 8.290 nan 0.000 0.530 36 I N 3.459 124.032 120.570 0.004 0.000 2.452 36 I HA 0.228 4.397 4.170 -0.002 0.000 0.287 36 I C -1.353 174.766 176.117 0.004 0.000 1.079 36 I CA -1.907 59.397 61.300 0.005 0.000 1.387 36 I CB 0.748 38.752 38.000 0.007 0.000 1.404 36 I HN -0.040 nan 8.210 nan 0.000 0.522 37 P HA 0.101 nan 4.420 nan 0.000 0.268 37 P C -2.315 174.987 177.300 0.003 0.000 1.204 37 P CA -1.316 61.786 63.100 0.003 0.000 0.768 37 P CB 0.477 32.179 31.700 0.003 0.000 0.842 38 P HA -0.225 nan 4.420 nan 0.000 0.216 38 P C 1.263 178.566 177.300 0.004 0.000 1.154 38 P CA 1.771 64.873 63.100 0.003 0.000 0.865 38 P CB -0.228 31.473 31.700 0.002 0.000 0.789 39 D N -0.575 119.828 120.400 0.005 0.000 2.263 39 D HA -0.200 4.439 4.640 -0.002 0.000 0.208 39 D C 1.329 177.633 176.300 0.006 0.000 0.971 39 D CA 1.130 55.133 54.000 0.005 0.000 0.867 39 D CB -0.792 40.011 40.800 0.005 0.000 0.929 39 D HN 0.329 nan 8.370 nan 0.000 0.492 40 Q N -0.322 119.481 119.800 0.005 0.000 2.247 40 Q HA 0.139 4.478 4.340 -0.002 0.000 0.204 40 Q C 0.119 176.124 176.000 0.007 0.000 0.872 40 Q CA -0.087 55.720 55.803 0.006 0.000 0.951 40 Q CB 0.662 29.403 28.738 0.006 0.000 1.099 40 Q HN 0.392 nan 8.270 nan 0.000 0.501 41 Q N 0.976 120.780 119.800 0.007 0.000 2.256 41 Q HA 0.465 4.804 4.340 -0.002 0.000 0.257 41 Q C -0.676 175.329 176.000 0.007 0.000 0.936 41 Q CA -0.323 55.485 55.803 0.008 0.000 0.903 41 Q CB 1.852 30.593 28.738 0.006 0.000 1.263 41 Q HN -0.015 nan 8.270 nan 0.000 0.440 42 R N 2.856 123.361 120.500 0.009 0.000 2.502 42 R HA 0.468 4.807 4.340 -0.002 0.000 0.300 42 R C -1.726 174.580 176.300 0.011 0.000 0.984 42 R CA -0.388 55.716 56.100 0.007 0.000 0.882 42 R CB 0.886 31.191 30.300 0.008 0.000 1.180 42 R HN 0.582 nan 8.270 nan 0.000 0.444 43 L N 5.503 126.725 121.223 -0.002 0.000 2.317 43 L HA 0.581 4.920 4.340 -0.002 0.000 0.281 43 L C -0.489 176.380 176.870 -0.002 0.000 1.024 43 L CA -1.005 53.836 54.840 0.002 0.000 0.810 43 L CB 1.804 43.849 42.059 -0.024 0.000 1.240 43 L HN 0.488 nan 8.230 nan 0.000 0.427 44 I N 2.901 123.502 120.570 0.052 0.000 2.545 44 I HA 0.415 4.584 4.170 -0.002 0.000 0.292 44 I C -0.999 175.214 176.117 0.160 0.000 1.040 44 I CA -0.473 60.867 61.300 0.066 0.000 1.068 44 I CB 1.968 40.008 38.000 0.067 0.000 1.251 44 I HN 0.380 nan 8.210 nan 0.000 0.424 45 F N 5.070 124.992 119.950 -0.046 0.000 2.562 45 F HA 0.662 5.189 4.527 -0.001 0.000 0.319 45 F C 0.610 176.418 175.800 0.014 0.000 1.154 45 F CA -0.656 57.333 58.000 -0.018 0.000 0.931 45 F CB 1.650 40.610 39.000 -0.066 0.000 1.198 45 F HN 0.736 nan 8.300 nan 0.000 0.444 46 A N 4.076 126.515 122.820 -0.636 0.000 2.640 46 A HA 0.143 4.462 4.320 -0.002 0.000 0.300 46 A C 1.694 179.142 177.584 -0.226 0.000 1.499 46 A CA 1.578 53.296 52.037 -0.532 0.000 0.759 46 A CB -2.139 16.355 19.000 -0.843 0.000 1.048 46 A HN 2.743 nan 8.150 nan 0.000 0.450 47 G N -1.822 106.909 108.800 -0.115 0.000 2.184 47 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.264 47 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.264 47 G C 0.086 174.972 174.900 -0.024 0.000 0.975 47 G CA 1.149 46.215 45.100 -0.056 0.000 0.642 47 G HN 1.232 nan 8.290 nan 0.000 0.536 48 K N 0.512 120.903 120.400 -0.015 0.000 2.213 48 K HA 0.443 4.762 4.320 -0.002 0.000 0.270 48 K C 0.223 176.812 176.600 -0.018 0.000 1.002 48 K CA -0.569 55.730 56.287 0.021 0.000 0.868 48 K CB 1.631 34.187 32.500 0.093 0.000 1.093 48 K HN 0.308 nan 8.250 nan 0.000 0.454 49 Q N 4.210 124.003 119.800 -0.011 0.000 2.296 49 Q HA 0.156 4.495 4.340 -0.002 0.000 0.262 49 Q C -0.935 174.999 176.000 -0.111 0.000 0.981 49 Q CA -0.355 55.427 55.803 -0.036 0.000 0.905 49 Q CB 0.525 29.263 28.738 0.000 0.000 1.186 49 Q HN 0.500 nan 8.270 nan 0.000 0.399 50 L N 4.078 125.176 121.223 -0.209 0.000 2.305 50 L HA 0.315 4.654 4.340 -0.002 0.000 0.281 50 L C -0.107 176.712 176.870 -0.084 0.000 1.085 50 L CA -0.385 54.219 54.840 -0.393 0.000 0.813 50 L CB 1.002 42.779 42.059 -0.470 0.000 1.157 50 L HN 0.650 nan 8.230 nan 0.000 0.436 51 E N 1.679 121.939 120.200 0.099 0.000 2.249 51 E HA 0.055 4.404 4.350 -0.002 0.000 0.280 51 E C -0.099 176.571 176.600 0.116 0.000 1.016 51 E CA -0.659 55.819 56.400 0.130 0.000 0.830 51 E CB 1.318 31.127 29.700 0.182 0.000 1.081 51 E HN 0.459 nan 8.360 nan 0.000 0.395 52 D N 2.810 123.249 120.400 0.065 0.000 2.149 52 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 52 D C 1.766 178.100 176.300 0.057 0.000 1.001 52 D CA 1.552 55.582 54.000 0.049 0.000 0.849 52 D CB -0.204 40.615 40.800 0.031 0.000 0.939 52 D HN 0.706 nan 8.370 nan 0.000 0.449 53 G N -0.348 108.488 108.800 0.060 0.000 2.920 53 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.208 53 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.208 53 G C 0.862 175.792 174.900 0.051 0.000 1.159 53 G CA -0.123 45.005 45.100 0.046 0.000 0.784 53 G HN 0.002 nan 8.290 nan 0.000 0.535 54 R N 0.180 120.737 120.500 0.096 0.000 2.607 54 R HA 0.512 4.851 4.340 -0.002 0.000 0.261 54 R C 0.471 176.834 176.300 0.104 0.000 1.051 54 R CA -0.270 55.877 56.100 0.078 0.000 1.110 54 R CB 0.548 30.901 30.300 0.089 0.000 1.158 54 R HN 0.199 nan 8.270 nan 0.000 0.543 55 T N -2.678 111.902 114.554 0.043 0.000 2.936 55 T HA 0.357 4.706 4.350 -0.002 0.000 0.282 55 T C 1.742 176.507 174.700 0.107 0.000 1.003 55 T CA -0.856 61.274 62.100 0.051 0.000 1.005 55 T CB 0.762 69.630 68.868 -0.000 0.000 1.097 55 T HN 0.384 nan 8.240 nan 0.000 0.532 56 L N 1.042 122.304 121.223 0.065 0.000 2.042 56 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 56 L C 3.118 180.007 176.870 0.031 0.000 1.076 56 L CA 1.762 56.630 54.840 0.047 0.000 0.749 56 L CB -0.868 41.165 42.059 -0.043 0.000 0.893 56 L HN 0.929 nan 8.230 nan 0.000 0.432 57 S N -1.310 114.388 115.700 -0.005 0.000 2.423 57 S HA -0.168 4.301 4.470 -0.002 0.000 0.231 57 S C 1.477 176.053 174.600 -0.040 0.000 1.014 57 S CA 1.053 59.242 58.200 -0.019 0.000 0.965 57 S CB -0.397 62.788 63.200 -0.025 0.000 0.785 57 S HN 0.370 nan 8.310 nan 0.000 0.495 58 D N 0.908 121.250 120.400 -0.098 0.000 2.218 58 D HA -0.053 4.586 4.640 -0.002 0.000 0.204 58 D C 0.720 176.819 176.300 -0.336 0.000 0.976 58 D CA 1.075 54.922 54.000 -0.255 0.000 0.853 58 D CB -0.260 40.292 40.800 -0.413 0.000 0.939 58 D HN 0.645 nan 8.370 nan 0.000 0.481 59 Y N -0.191 120.119 120.300 0.016 0.000 2.485 59 Y HA 0.208 4.757 4.550 -0.002 0.000 0.260 59 Y C 0.353 176.316 175.900 0.105 0.000 1.173 59 Y CA -0.324 57.820 58.100 0.073 0.000 1.252 59 Y CB -0.298 38.212 38.460 0.083 0.000 1.123 59 Y HN -0.148 nan 8.280 nan 0.000 0.524 60 N N 0.914 119.695 118.700 0.136 0.000 2.735 60 N HA -0.210 4.529 4.740 -0.002 0.000 0.248 60 N C -0.825 174.735 175.510 0.083 0.000 1.083 60 N CA -0.014 53.109 53.050 0.121 0.000 0.703 60 N CB -1.007 37.583 38.487 0.171 0.000 1.005 60 N HN 0.280 nan 8.380 nan 0.000 0.550 61 I N 1.762 122.262 120.570 -0.117 0.000 2.379 61 I HA 0.024 4.193 4.170 -0.002 0.000 0.290 61 I C 0.979 176.991 176.117 -0.174 0.000 1.063 61 I CA -0.195 60.846 61.300 -0.431 0.000 1.351 61 I CB 0.610 38.244 38.000 -0.610 0.000 1.410 61 I HN 0.145 nan 8.210 nan 0.000 0.505 62 Q N 8.024 127.775 119.800 -0.082 0.000 2.169 62 Q HA 0.349 4.688 4.340 -0.002 0.000 0.234 62 Q C -0.637 175.355 176.000 -0.013 0.000 0.980 62 Q CA -1.022 54.774 55.803 -0.013 0.000 0.941 62 Q CB 0.925 29.692 28.738 0.048 0.000 1.199 62 Q HN 0.583 nan 8.270 nan 0.000 0.496 63 K N 0.211 120.615 120.400 0.005 0.000 2.485 63 K HA -0.010 4.309 4.320 -0.002 0.000 0.277 63 K C -0.549 176.098 176.600 0.079 0.000 0.990 63 K CA 0.205 56.500 56.287 0.013 0.000 0.994 63 K CB 0.310 32.818 32.500 0.014 0.000 0.906 63 K HN 0.651 nan 8.250 nan 0.000 0.488 64 E N -0.660 119.616 120.200 0.127 0.000 3.916 64 E HA -0.173 4.176 4.350 -0.002 0.000 0.331 64 E C -0.861 175.949 176.600 0.351 0.000 0.729 64 E CA 1.385 58.010 56.400 0.375 0.000 1.222 64 E CB -1.636 28.233 29.700 0.282 0.000 1.633 64 E HN 0.675 nan 8.360 nan 0.000 0.437 65 S N 0.104 115.921 115.700 0.196 0.000 2.579 65 S HA 0.369 4.838 4.470 -0.002 0.000 0.275 65 S C 0.329 175.069 174.600 0.234 0.000 1.345 65 S CA 0.264 58.578 58.200 0.190 0.000 1.031 65 S CB 1.052 64.263 63.200 0.018 0.000 0.892 65 S HN 0.173 nan 8.310 nan 0.000 0.529 66 T N 3.249 117.929 114.554 0.210 0.000 2.786 66 T HA 0.481 4.830 4.350 -0.002 0.000 0.283 66 T C -0.389 174.314 174.700 0.004 0.000 0.992 66 T CA -0.500 61.652 62.100 0.086 0.000 0.954 66 T CB 0.361 69.194 68.868 -0.059 0.000 0.934 66 T HN 0.328 nan 8.240 nan 0.000 0.440 67 L N 3.291 124.489 121.223 -0.041 0.000 2.334 67 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 67 L C 0.203 176.987 176.870 -0.143 0.000 1.036 67 L CA -1.168 53.666 54.840 -0.010 0.000 0.807 67 L CB 1.022 43.087 42.059 0.010 0.000 1.231 67 L HN 0.519 nan 8.230 nan 0.000 0.438 68 H N 2.058 121.183 119.070 0.093 0.000 2.479 68 H HA 0.436 4.991 4.556 -0.002 0.000 0.335 68 H C -0.886 174.462 175.328 0.034 0.000 1.142 68 H CA -0.650 55.431 56.048 0.055 0.000 1.234 68 H CB 2.612 32.398 29.762 0.040 0.000 1.503 68 H HN 0.212 nan 8.280 nan 0.000 0.510 69 L N 3.779 125.087 121.223 0.141 0.000 2.307 69 L HA 0.411 4.750 4.340 -0.002 0.000 0.284 69 L C -0.505 176.403 176.870 0.063 0.000 1.023 69 L CA -0.552 54.334 54.840 0.077 0.000 0.810 69 L CB 0.957 43.049 42.059 0.056 0.000 1.231 69 L HN 0.447 nan 8.230 nan 0.000 0.423 70 V N 2.357 122.296 119.914 0.041 0.000 3.167 70 V HA 0.593 4.712 4.120 -0.002 0.000 0.310 70 V C -0.415 175.689 176.094 0.016 0.000 1.207 70 V CA -1.237 61.078 62.300 0.025 0.000 1.059 70 V CB 1.761 33.594 31.823 0.017 0.000 1.079 70 V HN 0.561 nan 8.190 nan 0.000 0.446 71 L N 1.723 122.952 121.223 0.010 0.000 2.483 71 L HA 0.473 4.812 4.340 -0.002 0.000 0.275 71 L C 0.970 177.844 176.870 0.007 0.000 1.220 71 L CA 0.813 55.657 54.840 0.007 0.000 0.833 71 L CB -0.090 41.971 42.059 0.004 0.000 1.102 71 L HN 1.008 nan 8.230 nan 0.000 0.490 72 R N 0.000 120.504 120.500 0.006 0.000 2.786 72 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 72 R CA 0.000 56.104 56.100 0.006 0.000 0.921 72 R CB 0.000 30.303 30.300 0.005 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535