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 2hxc_1_H DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.456 176.600 -0.240 0.000 1.382 71 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 71 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 72 V N 0.350 119.987 119.914 -0.462 0.000 2.970 72 V HA 0.110 4.230 4.120 -0.001 0.000 0.260 72 V C 1.147 177.158 176.094 -0.139 0.000 1.100 72 V CA 1.607 63.469 62.300 -0.729 0.000 1.122 72 V CB -0.377 31.066 31.823 -0.633 0.000 0.721 72 V HN 0.134 nan 8.190 nan 0.000 0.483 73 N N 1.032 119.694 118.700 -0.064 0.000 2.398 73 N HA 0.133 4.873 4.740 -0.001 0.000 0.188 73 N C 0.683 176.230 175.510 0.062 0.000 1.122 73 N CA 0.736 53.794 53.050 0.013 0.000 0.866 73 N CB 0.305 38.786 38.487 -0.009 0.000 0.970 73 N HN 0.588 nan 8.380 nan 0.000 0.462 74 S N -0.609 115.155 115.700 0.107 0.000 2.541 74 S HA 0.167 4.637 4.470 -0.001 0.000 0.283 74 S C 1.397 176.138 174.600 0.235 0.000 1.196 74 S CA -0.682 57.603 58.200 0.142 0.000 1.062 74 S CB 0.697 63.980 63.200 0.139 0.000 1.009 74 S HN 0.298 nan 8.310 nan 0.000 0.502 75 c N 2.788 121.484 118.600 0.160 0.000 2.422 75 c HA -0.020 4.549 4.570 -0.001 0.000 0.286 75 c C 1.586 175.796 174.090 0.200 0.000 1.412 75 c CA 0.875 57.301 56.329 0.162 0.000 1.786 75 c CB -1.714 40.841 42.510 0.075 0.000 1.835 75 c HN 0.972 nan 8.230 nan 0.000 0.533 76 D N -1.881 118.634 120.400 0.192 0.000 2.340 76 D HA 0.003 4.643 4.640 -0.001 0.000 0.217 76 D C 0.453 176.887 176.300 0.223 0.000 1.081 76 D CA -0.474 53.631 54.000 0.176 0.000 0.842 76 D CB -0.740 40.140 40.800 0.133 0.000 0.934 76 D HN 0.578 nan 8.370 nan 0.000 0.511 77 Y N 2.382 122.746 120.300 0.107 0.000 2.810 77 Y HA -0.142 4.407 4.550 -0.001 0.000 0.332 77 Y C 1.821 177.687 175.900 -0.057 0.000 1.243 77 Y CA -0.674 57.430 58.100 0.008 0.000 1.537 77 Y CB 0.594 38.957 38.460 -0.161 0.000 1.265 77 Y HN 0.216 nan 8.280 nan 0.000 0.572 78 W N 6.770 127.757 121.300 -0.520 0.000 2.350 78 W HA -0.237 4.423 4.660 -0.000 0.000 0.289 78 W C 1.165 177.501 176.519 -0.305 0.000 1.215 78 W CA 1.512 58.653 57.345 -0.340 0.000 1.236 78 W CB -0.532 28.740 29.460 -0.313 0.000 1.130 78 W HN 0.690 nan 8.180 nan 0.000 0.541 79 R N 0.026 119.610 120.500 -1.527 0.000 2.310 79 R HA 0.002 4.342 4.340 -0.001 0.000 0.202 79 R C 0.794 176.911 176.300 -0.306 0.000 0.933 79 R CA 0.795 56.179 56.100 -1.193 0.000 1.054 79 R CB -0.982 28.346 30.300 -1.620 0.000 0.985 79 R HN 0.079 nan 8.270 nan 0.000 0.489 80 H N 0.709 119.721 119.070 -0.095 0.000 2.660 80 H HA 0.095 4.651 4.556 -0.000 0.000 0.310 80 H C 1.239 176.597 175.328 0.051 0.000 1.080 80 H CA -0.764 55.341 56.048 0.095 0.000 1.145 80 H CB 0.042 29.861 29.762 0.095 0.000 1.432 80 H HN 0.450 nan 8.280 nan 0.000 0.542 81 c N -1.083 117.630 118.600 0.188 0.000 2.472 81 c HA 0.473 5.043 4.570 -0.001 0.000 0.278 81 c C 1.734 175.839 174.090 0.025 0.000 1.447 81 c CA 0.337 56.737 56.329 0.118 0.000 1.773 81 c CB -0.793 41.809 42.510 0.153 0.000 1.793 81 c HN 0.483 nan 8.230 nan 0.000 0.544 82 A N 0.189 122.944 122.820 -0.108 0.000 2.585 82 A HA 0.581 4.901 4.320 -0.001 0.000 0.281 82 A C -0.094 177.041 177.584 -0.748 0.000 0.945 82 A CA -0.056 51.779 52.037 -0.337 0.000 1.031 82 A CB -0.128 18.763 19.000 -0.182 0.000 1.221 82 A HN 0.309 nan 8.150 nan 0.000 0.496 83 V N 1.596 121.152 119.914 -0.597 0.000 2.455 83 V HA 0.232 4.352 4.120 -0.001 0.000 0.273 83 V C -0.349 175.555 176.094 -0.317 0.000 1.045 83 V CA 0.012 62.014 62.300 -0.497 0.000 0.976 83 V CB 1.171 32.831 31.823 -0.273 0.000 0.993 83 V HN 0.522 nan 8.190 nan 0.000 0.475 84 D N 3.976 124.187 120.400 -0.315 0.000 2.464 84 D HA 0.640 5.280 4.640 -0.001 0.000 0.243 84 D C 0.132 176.233 176.300 -0.331 0.000 1.104 84 D CA 0.609 54.434 54.000 -0.293 0.000 0.883 84 D CB 0.880 41.500 40.800 -0.299 0.000 1.050 84 D HN 0.800 nan 8.370 nan 0.000 0.524 85 G N 1.482 110.085 108.800 -0.329 0.000 2.351 85 G HA2 0.199 4.159 3.960 -0.001 0.000 0.279 85 G HA3 0.199 4.159 3.960 -0.001 0.000 0.279 85 G C -1.509 173.165 174.900 -0.377 0.000 1.297 85 G CA -0.987 43.912 45.100 -0.334 0.000 0.886 85 G HN 0.192 nan 8.290 nan 0.000 0.493 86 F N 0.804 120.852 119.950 0.163 0.000 2.420 86 F HA 0.587 5.114 4.527 -0.000 0.000 0.342 86 F C 0.930 176.687 175.800 -0.070 0.000 1.113 86 F CA -0.827 57.165 58.000 -0.012 0.000 1.059 86 F CB 1.612 40.553 39.000 -0.098 0.000 1.128 86 F HN 0.169 nan 8.300 nan 0.000 0.475 87 L N 3.163 124.413 121.223 0.044 0.000 2.462 87 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 87 L C 0.853 177.705 176.870 -0.029 0.000 1.166 87 L CA -0.409 54.393 54.840 -0.064 0.000 0.880 87 L CB 0.430 42.399 42.059 -0.150 0.000 1.142 87 L HN 0.933 nan 8.230 nan 0.000 0.473 88 c N 0.502 119.089 118.600 -0.022 0.000 2.410 88 c HA -0.152 4.417 4.570 -0.001 0.000 0.281 88 c C 2.780 176.860 174.090 -0.017 0.000 1.318 88 c CA 1.179 57.493 56.329 -0.026 0.000 1.776 88 c CB -0.991 41.526 42.510 0.012 0.000 1.942 88 c HN 1.041 nan 8.230 nan 0.000 0.508 89 S N -1.025 114.670 115.700 -0.008 0.000 2.474 89 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 89 S C 1.228 175.817 174.600 -0.019 0.000 0.997 89 S CA 1.418 59.613 58.200 -0.008 0.000 0.949 89 S CB -0.734 62.466 63.200 0.000 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.389 118.974 118.600 -0.026 0.000 2.697 90 c HA 0.400 4.970 4.570 -0.001 0.000 0.267 90 c C 1.505 175.568 174.090 -0.045 0.000 1.278 90 c CA -0.671 55.640 56.329 -0.030 0.000 1.708 90 c CB -1.698 40.798 42.510 -0.023 0.000 1.860 90 c HN 0.686 nan 8.230 nan 0.000 0.589 91 c N 0.568 119.139 118.600 -0.049 0.000 2.994 91 c HA 0.500 5.070 4.570 -0.001 0.000 0.284 91 c C 1.841 175.934 174.090 0.004 0.000 1.404 91 c CA 0.401 56.693 56.329 -0.061 0.000 1.775 91 c CB -1.350 41.064 42.510 -0.159 0.000 2.458 91 c HN 0.765 nan 8.230 nan 0.000 0.593 92 G N 0.752 109.551 108.800 -0.001 0.000 2.175 92 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.244 92 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.244 92 G C 0.360 175.267 174.900 0.012 0.000 0.982 92 G CA 0.202 45.307 45.100 0.008 0.000 0.641 92 G HN 0.787 nan 8.290 nan 0.000 0.527 93 G N -1.116 107.692 108.800 0.013 0.000 3.008 93 G HA2 0.925 4.885 3.960 -0.001 0.000 0.181 93 G HA3 0.925 4.885 3.960 -0.001 0.000 0.181 93 G C 0.190 175.093 174.900 0.005 0.000 1.309 93 G CA 0.920 46.028 45.100 0.014 0.000 1.009 93 G HN 1.444 nan 8.290 nan 0.000 0.584 94 T N -4.984 109.575 114.554 0.009 0.000 2.716 94 T HA 0.441 4.790 4.350 -0.001 0.000 0.286 94 T C 1.188 175.902 174.700 0.024 0.000 1.052 94 T CA 0.471 62.575 62.100 0.006 0.000 1.024 94 T CB 1.050 69.918 68.868 -0.001 0.000 1.349 94 T HN 0.237 nan 8.240 nan 0.000 0.525 95 T N 1.298 115.870 114.554 0.031 0.000 2.849 95 T HA -0.012 4.337 4.350 -0.001 0.000 0.270 95 T C 1.515 176.247 174.700 0.053 0.000 1.066 95 T CA 1.953 64.095 62.100 0.070 0.000 1.130 95 T CB -0.635 68.276 68.868 0.071 0.000 0.864 95 T HN 0.973 nan 8.240 nan 0.000 0.481 96 T N -0.376 114.192 114.554 0.024 0.000 3.231 96 T HA 0.318 4.668 4.350 -0.001 0.000 0.292 96 T C 0.174 174.874 174.700 -0.001 0.000 1.001 96 T CA -0.435 61.670 62.100 0.007 0.000 0.920 96 T CB 0.171 69.034 68.868 -0.009 0.000 1.140 96 T HN 0.384 nan 8.240 nan 0.000 0.525 97 T N -0.795 113.766 114.554 0.010 0.000 2.952 97 T HA 0.575 4.925 4.350 -0.001 0.000 0.305 97 T C -0.218 174.495 174.700 0.021 0.000 1.064 97 T CA -0.667 61.437 62.100 0.007 0.000 1.008 97 T CB 0.826 69.694 68.868 0.001 0.000 1.078 97 T HN 0.223 nan 8.240 nan 0.000 0.459 98 c N 4.299 122.913 118.600 0.025 0.000 2.644 98 c HA 0.462 5.032 4.570 -0.001 0.000 0.417 98 c C -1.767 172.348 174.090 0.041 0.000 1.304 98 c CA -0.599 55.758 56.329 0.045 0.000 2.035 98 c CB -0.263 42.274 42.510 0.045 0.000 2.673 98 c HN 0.717 nan 8.230 nan 0.000 0.602 99 P HA 0.109 nan 4.420 nan 0.000 0.267 99 P C -2.495 174.812 177.300 0.012 0.000 1.201 99 P CA -0.585 62.550 63.100 0.059 0.000 0.775 99 P CB -0.337 31.454 31.700 0.151 0.000 0.854 100 P HA 0.006 nan 4.420 nan 0.000 0.262 100 P C 0.950 178.215 177.300 -0.058 0.000 1.182 100 P CA 1.616 64.700 63.100 -0.026 0.000 0.761 100 P CB -0.096 31.590 31.700 -0.024 0.000 0.795 101 G N 1.834 110.602 108.800 -0.054 0.000 2.159 101 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.256 101 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.256 101 G C 0.189 175.029 174.900 -0.100 0.000 0.977 101 G CA 0.281 45.338 45.100 -0.072 0.000 0.652 101 G HN 0.810 nan 8.290 nan 0.000 0.531 102 S N -0.732 114.914 115.700 -0.090 0.000 2.537 102 S HA 0.809 5.278 4.470 -0.001 0.000 0.301 102 S C -0.343 174.252 174.600 -0.007 0.000 1.092 102 S CA 0.093 58.248 58.200 -0.076 0.000 1.048 102 S CB 2.548 65.693 63.200 -0.092 0.000 1.053 102 S HN 0.537 nan 8.310 nan 0.000 0.501 103 T N 3.888 118.452 114.554 0.016 0.000 2.779 103 T HA 0.545 4.895 4.350 -0.001 0.000 0.280 103 T C -2.800 171.939 174.700 0.066 0.000 0.987 103 T CA -1.320 60.801 62.100 0.034 0.000 0.966 103 T CB 1.319 70.208 68.868 0.036 0.000 0.933 103 T HN 0.455 nan 8.240 nan 0.000 0.442 104 P HA 0.134 nan 4.420 nan 0.000 0.268 104 P C -0.195 177.179 177.300 0.124 0.000 1.205 104 P CA -0.401 62.746 63.100 0.077 0.000 0.771 104 P CB 0.326 32.031 31.700 0.008 0.000 0.858 105 S N 3.413 119.237 115.700 0.207 0.000 2.545 105 S HA 0.286 4.756 4.470 -0.001 0.000 0.275 105 S C -1.550 173.232 174.600 0.302 0.000 1.299 105 S CA -0.983 57.373 58.200 0.259 0.000 1.048 105 S CB 0.476 63.867 63.200 0.319 0.000 0.938 105 S HN 0.358 nan 8.310 nan 0.000 0.496 106 P HA 0.151 nan 4.420 nan 0.000 0.236 106 P C 0.405 177.858 177.300 0.254 0.000 1.177 106 P CA 0.388 63.613 63.100 0.209 0.000 0.773 106 P CB -0.272 31.517 31.700 0.148 0.000 0.878 107 I N -3.171 117.556 120.570 0.262 0.000 2.957 107 I HA 0.749 4.919 4.170 -0.001 0.000 0.310 107 I C -0.393 175.682 176.117 -0.069 0.000 1.063 107 I CA -1.213 60.186 61.300 0.164 0.000 1.033 107 I CB 2.401 40.628 38.000 0.377 0.000 1.230 107 I HN -0.196 nan 8.210 nan 0.000 0.447 111 G N 2.712 111.636 108.800 0.208 0.000 2.453 111 G HA2 0.728 4.688 3.960 -0.001 0.000 0.323 111 G HA3 0.728 4.688 3.960 -0.001 0.000 0.323 111 G C -1.090 173.902 174.900 0.154 0.000 1.198 111 G CA -0.422 44.832 45.100 0.257 0.000 0.959 111 G HN 0.424 nan 8.290 nan 0.000 0.482 112 T N 0.542 115.183 114.554 0.147 0.000 2.788 112 T HA 0.448 4.797 4.350 -0.001 0.000 0.296 112 T C -0.518 174.294 174.700 0.187 0.000 1.009 112 T CA -0.174 62.012 62.100 0.143 0.000 0.949 112 T CB 0.398 69.327 68.868 0.102 0.000 0.946 112 T HN 0.563 nan 8.240 nan 0.000 0.453 113 c N 2.795 121.552 118.600 0.261 0.000 2.507 113 c HA 0.496 5.065 4.570 -0.001 0.000 0.319 113 c C 0.226 174.568 174.090 0.420 0.000 1.208 113 c CA -1.042 55.490 56.329 0.338 0.000 1.619 113 c CB 0.312 43.037 42.510 0.359 0.000 2.230 113 c HN 0.967 nan 8.230 nan 0.000 0.492 114 H N 2.438 121.648 119.070 0.233 0.000 2.690 114 H HA 0.284 4.839 4.556 -0.001 0.000 0.314 114 H C 0.144 175.469 175.328 -0.004 0.000 1.069 114 H CA 0.524 56.628 56.048 0.094 0.000 1.436 114 H CB 0.478 30.252 29.762 0.021 0.000 1.462 114 H HN 0.641 nan 8.280 nan 0.000 0.511 115 N N 6.744 124.958 118.700 -0.810 0.000 2.437 115 N HA 0.114 4.854 4.740 -0.001 0.000 0.243 115 N C -2.085 172.772 175.510 -1.088 0.000 1.041 115 N CA -2.374 49.871 53.050 -1.343 0.000 0.940 115 N CB 1.256 38.798 38.487 -1.575 0.000 1.133 115 N HN 0.486 nan 8.380 nan 0.000 0.506 116 P HA 0.002 nan 4.420 nan 0.000 0.241 116 P C 0.119 177.105 177.300 -0.523 0.000 1.191 116 P CA 0.927 63.710 63.100 -0.528 0.000 0.771 116 P CB 0.286 31.759 31.700 -0.379 0.000 0.929 117 H N 0.518 119.380 119.070 -0.346 0.000 2.465 117 H HA -0.024 4.531 4.556 -0.001 0.000 0.289 117 H C 1.436 176.648 175.328 -0.193 0.000 1.022 117 H CA 1.550 57.464 56.048 -0.223 0.000 1.340 117 H CB -0.095 29.538 29.762 -0.215 0.000 1.437 117 H HN 0.235 nan 8.280 nan 0.000 0.539 118 D N -1.300 119.001 120.400 -0.165 0.000 2.433 118 D HA 0.113 4.753 4.640 -0.001 0.000 0.211 118 D C 1.585 177.803 176.300 -0.136 0.000 1.114 118 D CA 0.514 54.448 54.000 -0.111 0.000 0.837 118 D CB 0.136 40.898 40.800 -0.062 0.000 0.984 118 D HN 0.340 nan 8.370 nan 0.000 0.505 119 G N 0.536 109.190 108.800 -0.244 0.000 2.143 119 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 119 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 119 G C 0.044 174.854 174.900 -0.150 0.000 0.991 119 G CA 0.434 45.437 45.100 -0.163 0.000 0.689 119 G HN 0.482 nan 8.290 nan 0.000 0.522 120 K N -0.000 120.228 120.400 -0.287 0.000 2.221 120 K HA 0.545 4.865 4.320 -0.001 0.000 0.243 120 K C -1.163 175.251 176.600 -0.310 0.000 0.968 120 K CA -1.034 55.097 56.287 -0.261 0.000 0.846 120 K CB 1.242 33.543 32.500 -0.331 0.000 1.141 120 K HN 0.013 nan 8.250 nan 0.000 0.434 121 D N 0.938 121.186 120.400 -0.255 0.000 2.177 121 D HA 0.304 4.944 4.640 -0.001 0.000 0.247 121 D C -1.011 175.115 176.300 -0.290 0.000 1.063 121 D CA 0.014 53.954 54.000 -0.100 0.000 0.867 121 D CB 0.718 41.528 40.800 0.017 0.000 1.168 121 D HN 0.248 nan 8.370 nan 0.000 0.445 122 Y N 0.291 120.659 120.300 0.112 0.000 2.499 122 Y HA 0.402 4.952 4.550 -0.001 0.000 0.347 122 Y C 0.088 176.055 175.900 0.112 0.000 0.987 122 Y CA -1.010 57.170 58.100 0.134 0.000 1.044 122 Y CB 1.485 40.104 38.460 0.264 0.000 1.245 122 Y HN 0.078 nan 8.280 nan 0.000 0.461 123 L N 4.701 126.046 121.223 0.203 0.000 2.290 123 L HA 0.344 4.683 4.340 -0.001 0.000 0.284 123 L C -0.828 176.069 176.870 0.045 0.000 1.078 123 L CA -0.346 54.552 54.840 0.098 0.000 0.815 123 L CB 0.347 42.435 42.059 0.048 0.000 1.162 123 L HN 0.412 nan 8.230 nan 0.000 0.435 124 I N 2.444 122.976 120.570 -0.063 0.000 2.433 124 I HA 0.229 4.399 4.170 -0.001 0.000 0.292 124 I C 0.134 175.981 176.117 -0.451 0.000 1.001 124 I CA -0.225 60.902 61.300 -0.288 0.000 1.119 124 I CB 1.724 39.453 38.000 -0.452 0.000 1.289 124 I HN 0.439 nan 8.210 nan 0.000 0.438 125 S N 6.152 121.609 115.700 -0.405 0.000 2.422 125 S HA 0.475 4.945 4.470 -0.001 0.000 0.308 125 S C -0.899 173.439 174.600 -0.436 0.000 1.097 125 S CA -0.331 57.654 58.200 -0.358 0.000 1.099 125 S CB 0.086 63.208 63.200 -0.130 0.000 0.976 125 S HN 0.326 nan 8.310 nan 0.000 0.471 126 Y N 5.398 125.580 120.300 -0.197 0.000 2.802 126 Y HA 0.272 4.822 4.550 -0.001 0.000 0.330 126 Y C 1.131 176.941 175.900 -0.151 0.000 1.193 126 Y CA -0.670 57.366 58.100 -0.107 0.000 1.427 126 Y CB 0.077 38.481 38.460 -0.092 0.000 1.357 126 Y HN 0.595 nan 8.280 nan 0.000 0.501 127 H N 1.817 120.939 119.070 0.086 0.000 2.582 127 H HA 0.114 4.669 4.556 -0.001 0.000 0.345 127 H C -0.440 175.001 175.328 0.190 0.000 1.104 127 H CA -0.131 55.983 56.048 0.110 0.000 1.390 127 H CB 1.101 30.900 29.762 0.063 0.000 1.461 127 H HN 0.528 nan 8.280 nan 0.000 0.551 128 D N 1.289 121.902 120.400 0.354 0.000 2.294 128 D HA 0.180 4.819 4.640 -0.001 0.000 0.250 128 D C -0.132 176.329 176.300 0.268 0.000 1.058 128 D CA -0.217 54.006 54.000 0.372 0.000 0.950 128 D CB 1.357 42.460 40.800 0.505 0.000 1.158 128 D HN 0.391 nan 8.370 nan 0.000 0.453 129 c N 1.280 119.993 118.600 0.189 0.000 2.355 129 c HA 0.640 5.210 4.570 -0.001 0.000 0.332 129 c C 0.291 174.453 174.090 0.120 0.000 1.255 129 c CA -0.646 55.764 56.329 0.136 0.000 1.792 129 c CB 0.054 42.638 42.510 0.123 0.000 2.300 129 c HN 0.559 nan 8.230 nan 0.000 0.515 130 c N 0.843 119.509 118.600 0.110 0.000 2.971 130 c HA 0.897 5.467 4.570 -0.001 0.000 0.310 130 c C 1.112 175.226 174.090 0.042 0.000 1.285 130 c CA 0.433 56.825 56.329 0.106 0.000 1.593 130 c CB 0.860 43.453 42.510 0.138 0.000 2.076 130 c HN 1.273 nan 8.230 nan 0.000 0.472 131 G N 1.242 110.064 108.800 0.037 0.000 2.157 131 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.248 131 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.248 131 G C -0.373 174.492 174.900 -0.057 0.000 0.979 131 G CA 0.352 45.451 45.100 -0.001 0.000 0.650 131 G HN 0.747 nan 8.290 nan 0.000 0.529 132 K N 0.328 120.672 120.400 -0.093 0.000 2.477 132 K HA 0.598 4.917 4.320 -0.001 0.000 0.255 132 K C 0.620 177.204 176.600 -0.027 0.000 0.952 132 K CA -0.255 55.931 56.287 -0.167 0.000 0.826 132 K CB 1.723 33.918 32.500 -0.509 0.000 1.331 132 K HN 0.240 nan 8.250 nan 0.000 0.437 133 T N -1.092 113.463 114.554 0.003 0.000 2.766 133 T HA 0.316 4.666 4.350 -0.001 0.000 0.295 133 T C 0.545 175.315 174.700 0.118 0.000 1.024 133 T CA -0.886 61.251 62.100 0.061 0.000 1.018 133 T CB 0.679 69.564 68.868 0.028 0.000 1.002 133 T HN 0.608 nan 8.240 nan 0.000 0.532 134 A N 0.118 122.978 122.820 0.066 0.000 2.566 134 A HA 0.150 4.469 4.320 -0.001 0.000 0.245 134 A C 1.857 179.253 177.584 -0.314 0.000 1.056 134 A CA -0.085 51.927 52.037 -0.041 0.000 0.757 134 A CB -0.885 18.157 19.000 0.070 0.000 0.979 134 A HN 1.169 nan 8.150 nan 0.000 0.508 135 c N 2.505 120.727 118.600 -0.629 0.000 2.429 135 c HA 0.230 4.800 4.570 -0.001 0.000 0.277 135 c C 2.248 175.880 174.090 -0.763 0.000 1.262 135 c CA 1.677 57.611 56.329 -0.658 0.000 1.733 135 c CB -1.497 40.542 42.510 -0.784 0.000 2.010 135 c HN 2.159 nan 8.230 nan 0.000 0.483 136 G N 0.201 108.052 108.800 -1.582 0.000 2.199 136 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.254 136 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.254 136 G C 0.141 174.756 174.900 -0.474 0.000 0.982 136 G CA 0.437 44.915 45.100 -1.037 0.000 0.632 136 G HN 0.695 nan 8.290 nan 0.000 0.529 137 R N -1.301 118.978 120.500 -0.369 0.000 2.589 137 R HA 0.616 4.956 4.340 -0.001 0.000 0.293 137 R C 0.833 177.188 176.300 0.092 0.000 0.963 137 R CA -0.005 56.047 56.100 -0.080 0.000 0.905 137 R CB 1.262 31.502 30.300 -0.101 0.000 1.144 137 R HN 0.668 nan 8.270 nan 0.000 0.459 138 c N 2.059 120.716 118.600 0.096 0.000 4.067 138 c HA -0.138 4.432 4.570 -0.001 0.000 0.305 138 c C 0.531 174.709 174.090 0.147 0.000 1.305 138 c CA 0.404 56.788 56.329 0.092 0.000 2.111 138 c CB -2.322 40.212 42.510 0.040 0.000 1.339 138 c HN 0.794 nan 8.230 nan 0.000 0.668 139 Q N -0.056 119.864 119.800 0.200 0.000 2.297 139 Q HA 0.460 4.800 4.340 -0.001 0.000 0.267 139 Q C 0.017 176.005 176.000 -0.020 0.000 1.006 139 Q CA 0.272 56.125 55.803 0.084 0.000 0.896 139 Q CB 0.518 29.319 28.738 0.104 0.000 1.186 139 Q HN 0.811 nan 8.270 nan 0.000 0.392 140 c N 3.445 121.986 118.600 -0.099 0.000 2.667 140 c HA 0.517 5.087 4.570 -0.001 0.000 0.323 140 c C 0.012 174.021 174.090 -0.134 0.000 1.214 140 c CA -0.821 55.454 56.329 -0.089 0.000 1.721 140 c CB 1.485 43.943 42.510 -0.086 0.000 2.275 140 c HN 0.977 nan 8.230 nan 0.000 0.491 141 N N 0.532 119.170 118.700 -0.103 0.000 2.673 141 N HA 0.220 4.960 4.740 -0.001 0.000 0.265 141 N C -0.891 174.564 175.510 -0.093 0.000 1.709 141 N CA 0.065 53.043 53.050 -0.121 0.000 0.792 141 N CB 0.548 38.970 38.487 -0.108 0.000 1.286 141 N HN 0.735 nan 8.380 nan 0.000 0.506 142 T N 0.341 114.836 114.554 -0.097 0.000 2.907 142 T HA 0.346 4.695 4.350 -0.001 0.000 0.284 142 T C 0.529 175.178 174.700 -0.086 0.000 1.004 142 T CA -0.333 61.729 62.100 -0.063 0.000 1.063 142 T CB 1.648 70.501 68.868 -0.025 0.000 0.992 142 T HN 0.138 nan 8.240 nan 0.000 0.483 143 Q N 0.605 120.376 119.800 -0.048 0.000 2.057 143 Q HA 0.148 4.488 4.340 -0.001 0.000 0.216 143 Q C -0.140 175.854 176.000 -0.011 0.000 0.788 143 Q CA -0.109 55.668 55.803 -0.044 0.000 1.053 143 Q CB 0.666 29.383 28.738 -0.036 0.000 1.210 143 Q HN 0.613 nan 8.270 nan 0.000 0.455 144 T N 1.762 116.321 114.554 0.008 0.000 2.829 144 T HA 0.086 4.435 4.350 -0.001 0.000 0.293 144 T C 0.773 175.499 174.700 0.044 0.000 0.970 144 T CA 0.324 62.446 62.100 0.036 0.000 1.168 144 T CB 0.194 69.101 68.868 0.064 0.000 0.911 144 T HN 0.339 nan 8.240 nan 0.000 0.535 145 R N 0.078 120.602 120.500 0.041 0.000 4.000 145 R HA -0.149 4.191 4.340 -0.001 0.000 0.362 145 R C 0.340 176.665 176.300 0.041 0.000 1.183 145 R CA 0.768 56.896 56.100 0.046 0.000 1.011 145 R CB -0.818 29.519 30.300 0.062 0.000 1.501 145 R HN 0.659 nan 8.270 nan 0.000 0.553 146 E N 1.572 121.787 120.200 0.025 0.000 2.354 146 E HA 0.141 4.491 4.350 -0.001 0.000 0.269 146 E C -0.250 176.365 176.600 0.025 0.000 1.036 146 E CA 0.245 56.657 56.400 0.021 0.000 0.876 146 E CB 0.624 30.318 29.700 -0.010 0.000 1.009 146 E HN 0.049 nan 8.360 nan 0.000 0.416 147 R N 3.299 123.816 120.500 0.028 0.000 2.867 147 R HA 0.507 4.847 4.340 -0.001 0.000 0.268 147 R C -2.332 173.893 176.300 -0.124 0.000 1.014 147 R CA -2.225 53.850 56.100 -0.041 0.000 0.946 147 R CB 0.836 31.111 30.300 -0.041 0.000 1.208 147 R HN 0.406 nan 8.270 nan 0.000 0.477 148 P HA 0.106 nan 4.420 nan 0.000 0.286 148 P C 0.772 177.525 177.300 -0.911 0.000 1.293 148 P CA -0.129 62.544 63.100 -0.712 0.000 0.770 148 P CB 0.365 31.630 31.700 -0.726 0.000 1.206 149 G N -0.677 107.544 108.800 -0.966 0.000 2.559 149 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 149 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 149 G C 0.825 175.680 174.900 -0.076 0.000 1.126 149 G CA 0.485 45.337 45.100 -0.413 0.000 0.778 149 G HN 0.620 nan 8.290 nan 0.000 0.543 150 Y N -0.245 120.036 120.300 -0.030 0.000 2.583 150 Y HA 0.348 4.897 4.550 -0.001 0.000 0.293 150 Y C 0.820 176.763 175.900 0.071 0.000 1.157 150 Y CA -0.520 57.588 58.100 0.013 0.000 1.315 150 Y CB -0.127 38.327 38.460 -0.011 0.000 1.021 150 Y HN 0.214 nan 8.280 nan 0.000 0.536 151 E N 0.301 120.479 120.200 -0.038 0.000 3.170 151 E HA 0.104 4.453 4.350 -0.001 0.000 0.212 151 E C -0.112 176.582 176.600 0.158 0.000 1.143 151 E CA -0.445 56.020 56.400 0.108 0.000 1.139 151 E CB -0.136 29.596 29.700 0.053 0.000 1.346 151 E HN 0.269 nan 8.360 nan 0.000 0.432 152 F N 0.411 120.379 119.950 0.031 0.000 2.126 152 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 152 F C 1.183 176.988 175.800 0.008 0.000 1.096 152 F CA 1.421 59.393 58.000 -0.046 0.000 1.255 152 F CB 0.051 38.936 39.000 -0.192 0.000 0.997 152 F HN 0.303 nan 8.300 nan 0.000 0.479 153 F N -0.463 119.615 119.950 0.213 0.000 2.811 153 F HA 0.075 4.602 4.527 -0.000 0.000 0.301 153 F C 1.497 177.262 175.800 -0.058 0.000 1.151 153 F CA 0.356 58.347 58.000 -0.014 0.000 1.412 153 F CB -0.394 38.568 39.000 -0.063 0.000 1.113 153 F HN -0.105 nan 8.300 nan 0.000 0.579 154 L N -1.150 120.154 121.223 0.134 0.000 2.667 154 L HA 0.113 4.452 4.340 -0.001 0.000 0.232 154 L C 0.446 177.372 176.870 0.092 0.000 1.138 154 L CA 0.094 54.988 54.840 0.090 0.000 0.921 154 L CB -0.275 41.835 42.059 0.085 0.000 1.180 154 L HN 0.159 nan 8.230 nan 0.000 0.487 155 H N 1.464 120.513 119.070 -0.036 0.000 2.467 155 H HA 0.153 4.708 4.556 -0.001 0.000 0.326 155 H C -0.049 175.277 175.328 -0.002 0.000 1.094 155 H CA -0.383 55.618 56.048 -0.077 0.000 1.253 155 H CB 1.395 31.058 29.762 -0.166 0.000 1.439 155 H HN 0.147 nan 8.280 nan 0.000 0.479 156 N N 3.038 121.477 118.700 -0.435 0.000 2.235 156 N HA -0.025 4.715 4.740 -0.001 0.000 0.231 156 N C -0.751 174.435 175.510 -0.541 0.000 1.177 156 N CA -0.367 52.465 53.050 -0.363 0.000 0.874 156 N CB 0.386 38.730 38.487 -0.238 0.000 1.097 156 N HN 0.455 nan 8.380 nan 0.000 0.518 157 D N 0.455 120.290 120.400 -0.941 0.000 2.358 157 D HA 0.082 4.722 4.640 -0.001 0.000 0.224 157 D C 0.348 176.347 176.300 -0.501 0.000 1.123 157 D CA 0.069 53.718 54.000 -0.585 0.000 0.833 157 D CB 0.905 41.508 40.800 -0.328 0.000 0.946 157 D HN 0.322 nan 8.370 nan 0.000 0.505 158 V N -1.545 117.985 119.914 -0.640 0.000 2.919 158 V HA 0.502 4.622 4.120 -0.001 0.000 0.316 158 V C 0.000 175.682 176.094 -0.688 0.000 1.077 158 V CA -1.293 60.651 62.300 -0.593 0.000 0.977 158 V CB 2.032 33.450 31.823 -0.676 0.000 1.039 158 V HN -0.223 nan 8.190 nan 0.000 0.441 159 N N 1.844 120.222 118.700 -0.536 0.000 2.402 159 N HA 0.218 4.958 4.740 -0.001 0.000 0.252 159 N C -0.015 175.254 175.510 -0.402 0.000 1.118 159 N CA -0.278 52.527 53.050 -0.409 0.000 0.945 159 N CB 0.331 38.686 38.487 -0.221 0.000 1.147 159 N HN 0.879 nan 8.380 nan 0.000 0.495 160 W N 2.209 123.444 121.300 -0.108 0.000 3.077 160 W HA 0.089 4.749 4.660 -0.000 0.000 0.245 160 W C 1.336 177.896 176.519 0.069 0.000 1.316 160 W CA -0.394 56.930 57.345 -0.035 0.000 1.537 160 W CB 0.162 29.587 29.460 -0.059 0.000 1.131 160 W HN 0.567 nan 8.180 nan 0.000 0.695 161 c N 1.019 119.757 118.600 0.230 0.000 2.576 161 c HA -0.063 4.506 4.570 -0.001 0.000 0.267 161 c C 2.681 176.854 174.090 0.138 0.000 1.364 161 c CA 0.330 56.788 56.329 0.216 0.000 1.723 161 c CB -1.802 40.854 42.510 0.243 0.000 1.778 161 c HN 0.516 nan 8.230 nan 0.000 0.572 162 M N 0.398 120.041 119.600 0.072 0.000 2.267 162 M HA -0.066 4.414 4.480 -0.001 0.000 0.263 162 M C 1.659 178.004 176.300 0.074 0.000 1.063 162 M CA 2.388 57.707 55.300 0.031 0.000 1.090 162 M CB -0.395 32.174 32.600 -0.053 0.000 1.392 162 M HN 0.213 nan 8.290 nan 0.000 0.422 163 A N 0.431 123.326 122.820 0.123 0.000 2.430 163 A HA 0.312 4.632 4.320 -0.001 0.000 0.243 163 A C 0.282 177.935 177.584 0.116 0.000 1.254 163 A CA -0.578 51.533 52.037 0.124 0.000 0.914 163 A CB -0.312 18.786 19.000 0.163 0.000 0.998 163 A HN 0.566 nan 8.150 nan 0.000 0.515 164 N N 0.069 118.840 118.700 0.118 0.000 2.399 164 N HA 0.004 4.744 4.740 -0.001 0.000 0.250 164 N C 0.805 176.361 175.510 0.077 0.000 1.272 164 N CA 0.022 53.135 53.050 0.104 0.000 0.928 164 N CB 0.697 39.253 38.487 0.114 0.000 1.158 164 N HN 0.480 nan 8.380 nan 0.000 0.463 165 E N 0.593 120.831 120.200 0.064 0.000 2.097 165 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 165 E C 0.058 176.685 176.600 0.045 0.000 1.000 165 E CA 1.087 57.517 56.400 0.049 0.000 0.804 165 E CB 0.210 29.934 29.700 0.039 0.000 0.740 165 E HN 0.410 nan 8.360 nan 0.000 0.454 166 N N -0.528 118.202 118.700 0.050 0.000 2.399 166 N HA 0.033 4.773 4.740 -0.001 0.000 0.284 166 N C -0.255 175.297 175.510 0.069 0.000 1.025 166 N CA 0.055 53.135 53.050 0.049 0.000 0.885 166 N CB 1.771 40.279 38.487 0.035 0.000 1.339 166 N HN -0.000 nan 8.380 nan 0.000 0.487 167 S N 0.948 116.691 115.700 0.072 0.000 2.593 167 S HA 0.027 4.497 4.470 -0.001 0.000 0.217 167 S C 0.491 175.163 174.600 0.120 0.000 0.966 167 S CA -0.177 58.079 58.200 0.093 0.000 0.914 167 S CB -0.313 62.928 63.200 0.068 0.000 0.776 167 S HN 0.478 nan 8.310 nan 0.000 0.523 168 T N 3.834 118.452 114.554 0.107 0.000 2.867 168 T HA 0.192 4.542 4.350 -0.001 0.000 0.297 168 T C -0.517 174.299 174.700 0.194 0.000 0.989 168 T CA -0.082 62.096 62.100 0.131 0.000 1.159 168 T CB -0.185 68.734 68.868 0.084 0.000 0.928 168 T HN 0.374 nan 8.240 nan 0.000 0.538 169 F N 3.699 123.708 119.950 0.099 0.000 2.420 169 F HA 0.334 4.861 4.527 -0.001 0.000 0.352 169 F C 0.914 176.840 175.800 0.209 0.000 1.108 169 F CA -0.658 57.422 58.000 0.132 0.000 1.162 169 F CB 0.766 39.822 39.000 0.093 0.000 1.118 169 F HN 0.714 nan 8.300 nan 0.000 0.510 170 H N 4.955 123.593 119.070 -0.720 0.000 2.368 170 H HA 0.295 4.850 4.556 -0.001 0.000 0.311 170 H C -0.102 174.774 175.328 -0.753 0.000 1.042 170 H CA 1.150 56.858 56.048 -0.567 0.000 1.377 170 H CB 0.445 30.049 29.762 -0.262 0.000 1.473 170 H HN 0.706 nan 8.280 nan 0.000 0.593 171 c N -1.677 116.368 118.600 -0.926 0.000 3.306 171 c HA 0.705 5.275 4.570 -0.001 0.000 0.335 171 c C -0.767 173.289 174.090 -0.058 0.000 1.382 171 c CA -0.730 55.308 56.329 -0.485 0.000 1.254 171 c CB 1.359 43.665 42.510 -0.339 0.000 1.555 171 c HN 0.390 nan 8.230 nan 0.000 0.463 172 T N 2.080 116.733 114.554 0.166 0.000 2.829 172 T HA 0.765 5.115 4.350 -0.001 0.000 0.280 172 T C 0.197 174.991 174.700 0.156 0.000 0.999 172 T CA -0.037 62.213 62.100 0.250 0.000 0.983 172 T CB 1.577 70.591 68.868 0.242 0.000 0.968 172 T HN 1.143 nan 8.240 nan 0.000 0.446 173 T N -0.421 114.251 114.554 0.196 0.000 2.944 173 T HA 0.666 5.015 4.350 -0.001 0.000 0.284 173 T C -0.253 174.576 174.700 0.216 0.000 1.010 173 T CA -0.886 61.314 62.100 0.166 0.000 1.025 173 T CB 1.224 70.171 68.868 0.132 0.000 1.079 173 T HN 0.315 nan 8.240 nan 0.000 0.516 174 S N 1.172 116.968 115.700 0.159 0.000 2.542 174 S HA 0.459 4.929 4.470 -0.001 0.000 0.245 174 S C -0.501 174.043 174.600 -0.093 0.000 1.325 174 S CA -0.738 57.480 58.200 0.031 0.000 1.176 174 S CB 0.570 63.938 63.200 0.279 0.000 1.045 174 S HN 0.679 nan 8.310 nan 0.000 0.481 175 V N 3.924 123.758 119.914 -0.132 0.000 2.383 175 V HA 0.343 4.463 4.120 -0.001 0.000 0.275 175 V C 0.174 176.198 176.094 -0.117 0.000 1.036 175 V CA -0.752 61.505 62.300 -0.071 0.000 0.889 175 V CB 1.289 33.125 31.823 0.022 0.000 0.985 175 V HN 0.769 nan 8.190 nan 0.000 0.459 176 L N 5.605 126.773 121.223 -0.093 0.000 2.361 176 L HA 0.221 4.560 4.340 -0.001 0.000 0.278 176 L C 0.875 177.742 176.870 -0.004 0.000 1.113 176 L CA 0.360 55.164 54.840 -0.059 0.000 0.849 176 L CB 1.185 43.210 42.059 -0.056 0.000 1.155 176 L HN 0.548 nan 8.230 nan 0.000 0.452 177 V N 4.527 124.454 119.914 0.022 0.000 2.492 177 V HA 0.456 4.575 4.120 -0.001 0.000 0.241 177 V C 1.079 177.218 176.094 0.075 0.000 1.041 177 V CA 0.952 63.272 62.300 0.034 0.000 1.057 177 V CB -0.342 31.490 31.823 0.016 0.000 0.711 177 V HN 1.006 nan 8.190 nan 0.000 0.468 178 G N -1.163 107.722 108.800 0.141 0.000 2.333 178 G HA2 0.286 4.245 3.960 -0.001 0.000 0.288 178 G HA3 0.286 4.245 3.960 -0.001 0.000 0.288 178 G C -1.541 173.484 174.900 0.208 0.000 1.286 178 G CA -0.954 44.257 45.100 0.186 0.000 0.865 178 G HN 0.099 nan 8.290 nan 0.000 0.506 179 L N 1.091 122.348 121.223 0.057 0.000 2.456 179 L HA 0.492 4.831 4.340 -0.001 0.000 0.272 179 L C 1.453 178.265 176.870 -0.097 0.000 1.189 179 L CA 0.001 54.733 54.840 -0.179 0.000 0.846 179 L CB 0.839 42.775 42.059 -0.205 0.000 1.111 179 L HN 0.914 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.742 122.820 -0.130 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 180 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486