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 2hkm_1_H DATA FIRST_RESID 61 DATA SEQUENCE SLNPDLANED EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI DATA SEQUENCE GTcHNPHDGK DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW DATA SEQUENCE cMANENSTFH 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.706 174.600 0.177 0.000 1.055 61 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 61 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 62 L N 1.823 123.086 121.223 0.068 0.000 2.607 62 L HA 0.350 4.690 4.340 -0.001 0.000 0.228 62 L C -0.416 176.492 176.870 0.063 0.000 1.123 62 L CA 0.088 54.967 54.840 0.064 0.000 0.890 62 L CB 0.145 42.172 42.059 -0.054 0.000 1.103 62 L HN 0.243 nan 8.230 nan 0.000 0.468 63 N N 0.987 119.732 118.700 0.074 0.000 2.746 63 N HA 0.198 4.937 4.740 -0.001 0.000 0.250 63 N C -1.969 173.576 175.510 0.059 0.000 1.146 63 N CA -0.952 52.127 53.050 0.048 0.000 0.828 63 N CB 1.463 39.963 38.487 0.021 0.000 1.158 63 N HN -0.080 nan 8.380 nan 0.000 0.519 64 P HA -0.073 nan 4.420 nan 0.000 0.220 64 P C 0.427 177.710 177.300 -0.028 0.000 1.148 64 P CA 1.042 64.161 63.100 0.032 0.000 0.803 64 P CB 0.573 32.292 31.700 0.031 0.000 0.782 65 D N -0.286 120.108 120.400 -0.011 0.000 2.264 65 D HA -0.050 4.590 4.640 -0.001 0.000 0.208 65 D C 1.867 178.155 176.300 -0.019 0.000 0.966 65 D CA 0.793 54.781 54.000 -0.019 0.000 0.864 65 D CB -0.446 40.348 40.800 -0.010 0.000 0.933 65 D HN 0.271 nan 8.370 nan 0.000 0.499 66 L N -0.384 120.832 121.223 -0.012 0.000 2.529 66 L HA 0.259 4.599 4.340 -0.001 0.000 0.223 66 L C 1.187 178.046 176.870 -0.019 0.000 1.113 66 L CA -0.228 54.605 54.840 -0.012 0.000 0.861 66 L CB -0.106 41.950 42.059 -0.005 0.000 1.012 66 L HN -0.109 nan 8.230 nan 0.000 0.461 67 A N 0.274 123.077 122.820 -0.029 0.000 2.257 67 A HA 0.167 4.487 4.320 -0.001 0.000 0.289 67 A C 0.162 177.710 177.584 -0.060 0.000 1.095 67 A CA -0.452 51.559 52.037 -0.042 0.000 0.836 67 A CB 0.115 19.085 19.000 -0.051 0.000 1.111 67 A HN 0.320 nan 8.150 nan 0.000 0.497 68 N N -0.131 118.536 118.700 -0.055 0.000 2.447 68 N HA 0.215 4.954 4.740 -0.001 0.000 0.263 68 N C 1.237 176.696 175.510 -0.084 0.000 1.226 68 N CA 0.626 53.645 53.050 -0.052 0.000 0.906 68 N CB 0.679 39.148 38.487 -0.030 0.000 1.060 68 N HN 0.733 nan 8.380 nan 0.000 0.468 69 E N 2.961 123.119 120.200 -0.070 0.000 2.130 69 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 69 E C 1.732 178.284 176.600 -0.080 0.000 0.998 69 E CA 2.322 58.674 56.400 -0.080 0.000 0.806 69 E CB -1.627 28.043 29.700 -0.050 0.000 0.738 69 E HN 0.911 nan 8.360 nan 0.000 0.459 70 D N 0.023 120.392 120.400 -0.051 0.000 2.178 70 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 70 D C 1.952 178.232 176.300 -0.033 0.000 0.980 70 D CA 1.414 55.397 54.000 -0.030 0.000 0.842 70 D CB -0.435 40.360 40.800 -0.010 0.000 0.948 70 D HN 0.696 nan 8.370 nan 0.000 0.472 71 E N -0.234 119.927 120.200 -0.064 0.000 2.046 71 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 71 E C 2.471 178.919 176.600 -0.253 0.000 0.982 71 E CA 1.645 58.004 56.400 -0.067 0.000 0.800 71 E CB 0.094 29.770 29.700 -0.040 0.000 0.756 71 E HN 0.537 nan 8.360 nan 0.000 0.449 72 V N -0.394 119.242 119.914 -0.464 0.000 2.719 72 V HA -0.042 4.078 4.120 -0.001 0.000 0.252 72 V C 1.207 177.192 176.094 -0.181 0.000 1.065 72 V CA 1.471 63.307 62.300 -0.774 0.000 1.086 72 V CB -0.408 31.029 31.823 -0.644 0.000 0.700 72 V HN 0.125 nan 8.190 nan 0.000 0.467 73 N N 1.218 119.869 118.700 -0.083 0.000 2.461 73 N HA 0.118 4.858 4.740 -0.001 0.000 0.188 73 N C 0.727 176.267 175.510 0.051 0.000 1.134 73 N CA 0.824 53.876 53.050 0.003 0.000 0.878 73 N CB 0.176 38.653 38.487 -0.016 0.000 0.972 73 N HN 0.620 nan 8.380 nan 0.000 0.456 74 S N -0.687 115.069 115.700 0.093 0.000 2.541 74 S HA 0.169 4.639 4.470 -0.001 0.000 0.283 74 S C 1.378 176.113 174.600 0.224 0.000 1.196 74 S CA -0.698 57.580 58.200 0.131 0.000 1.062 74 S CB 0.757 64.034 63.200 0.127 0.000 1.009 74 S HN 0.297 nan 8.310 nan 0.000 0.502 75 c N 2.744 121.435 118.600 0.151 0.000 2.437 75 c HA 0.039 4.608 4.570 -0.001 0.000 0.283 75 c C 1.648 175.853 174.090 0.192 0.000 1.424 75 c CA 0.138 56.557 56.329 0.151 0.000 1.782 75 c CB -1.281 41.269 42.510 0.066 0.000 1.833 75 c HN 0.813 nan 8.230 nan 0.000 0.532 76 D N -1.015 119.499 120.400 0.189 0.000 2.349 76 D HA 0.019 4.659 4.640 -0.001 0.000 0.215 76 D C 0.546 176.987 176.300 0.235 0.000 1.016 76 D CA 0.009 54.116 54.000 0.179 0.000 0.870 76 D CB -0.353 40.535 40.800 0.147 0.000 0.917 76 D HN 0.625 nan 8.370 nan 0.000 0.524 77 Y N 2.252 122.622 120.300 0.116 0.000 2.810 77 Y HA -0.178 4.372 4.550 -0.001 0.000 0.332 77 Y C 1.818 177.682 175.900 -0.061 0.000 1.243 77 Y CA -0.657 57.456 58.100 0.020 0.000 1.537 77 Y CB 0.552 38.930 38.460 -0.137 0.000 1.265 77 Y HN 0.121 nan 8.280 nan 0.000 0.572 78 W N 6.678 127.724 121.300 -0.423 0.000 2.350 78 W HA -0.237 4.423 4.660 -0.000 0.000 0.289 78 W C 1.163 177.532 176.519 -0.250 0.000 1.215 78 W CA 1.493 58.674 57.345 -0.273 0.000 1.236 78 W CB -0.549 28.759 29.460 -0.255 0.000 1.130 78 W HN 0.676 nan 8.180 nan 0.000 0.541 79 R N -0.103 119.500 120.500 -1.496 0.000 2.297 79 R HA 0.008 4.348 4.340 -0.001 0.000 0.197 79 R C 0.798 176.907 176.300 -0.318 0.000 0.943 79 R CA 0.777 56.154 56.100 -1.205 0.000 1.038 79 R CB -1.005 28.286 30.300 -1.681 0.000 0.957 79 R HN 0.056 nan 8.270 nan 0.000 0.484 80 H N 0.857 119.854 119.070 -0.123 0.000 2.704 80 H HA 0.103 4.659 4.556 -0.000 0.000 0.315 80 H C 1.058 176.410 175.328 0.040 0.000 1.117 80 H CA -0.817 55.279 56.048 0.081 0.000 1.129 80 H CB 0.085 29.895 29.762 0.080 0.000 1.439 80 H HN 0.453 nan 8.280 nan 0.000 0.528 81 c N -1.514 117.207 118.600 0.203 0.000 2.539 81 c HA 0.556 5.126 4.570 -0.001 0.000 0.268 81 c C 1.678 175.781 174.090 0.021 0.000 1.395 81 c CA 0.256 56.658 56.329 0.121 0.000 1.757 81 c CB -0.673 41.931 42.510 0.157 0.000 1.851 81 c HN 0.489 nan 8.230 nan 0.000 0.545 82 A N 0.476 123.212 122.820 -0.139 0.000 2.795 82 A HA 0.605 4.924 4.320 -0.001 0.000 0.282 82 A C -0.201 176.931 177.584 -0.754 0.000 0.964 82 A CA -0.052 51.776 52.037 -0.348 0.000 1.045 82 A CB -0.140 18.761 19.000 -0.165 0.000 1.174 82 A HN 0.304 nan 8.150 nan 0.000 0.493 83 V N 1.332 120.886 119.914 -0.599 0.000 2.461 83 V HA 0.295 4.415 4.120 -0.001 0.000 0.275 83 V C -0.454 175.449 176.094 -0.319 0.000 1.047 83 V CA -0.171 61.819 62.300 -0.516 0.000 0.955 83 V CB 1.368 33.004 31.823 -0.311 0.000 0.988 83 V HN 0.546 nan 8.190 nan 0.000 0.471 84 D N 3.732 123.949 120.400 -0.305 0.000 2.464 84 D HA 0.646 5.286 4.640 -0.001 0.000 0.243 84 D C 0.126 176.236 176.300 -0.317 0.000 1.104 84 D CA 0.716 54.544 54.000 -0.286 0.000 0.883 84 D CB 0.924 41.548 40.800 -0.294 0.000 1.050 84 D HN 0.850 nan 8.370 nan 0.000 0.524 85 G N 1.642 110.251 108.800 -0.318 0.000 2.339 85 G HA2 0.118 4.078 3.960 -0.001 0.000 0.275 85 G HA3 0.118 4.078 3.960 -0.001 0.000 0.275 85 G C -1.393 173.316 174.900 -0.317 0.000 1.323 85 G CA -1.041 43.840 45.100 -0.365 0.000 0.927 85 G HN 0.209 nan 8.290 nan 0.000 0.486 86 F N 0.998 121.045 119.950 0.161 0.000 2.410 86 F HA 0.569 5.096 4.527 -0.000 0.000 0.349 86 F C 1.078 176.838 175.800 -0.066 0.000 1.117 86 F CA -0.779 57.217 58.000 -0.006 0.000 1.104 86 F CB 1.374 40.327 39.000 -0.079 0.000 1.122 86 F HN 0.180 nan 8.300 nan 0.000 0.483 87 L N 3.475 124.730 121.223 0.053 0.000 2.477 87 L HA 0.001 4.340 4.340 -0.001 0.000 0.272 87 L C 0.895 177.752 176.870 -0.023 0.000 1.157 87 L CA -0.438 54.373 54.840 -0.048 0.000 0.889 87 L CB 0.486 42.468 42.059 -0.129 0.000 1.158 87 L HN 0.943 nan 8.230 nan 0.000 0.473 88 c N 0.508 119.098 118.600 -0.017 0.000 2.410 88 c HA -0.165 4.405 4.570 -0.001 0.000 0.281 88 c C 2.764 176.847 174.090 -0.012 0.000 1.318 88 c CA 1.215 57.531 56.329 -0.022 0.000 1.776 88 c CB -1.011 41.508 42.510 0.015 0.000 1.942 88 c HN 1.030 nan 8.230 nan 0.000 0.508 89 S N -1.131 114.568 115.700 -0.001 0.000 2.507 89 S HA -0.104 4.365 4.470 -0.001 0.000 0.235 89 S C 1.168 175.759 174.600 -0.015 0.000 0.988 89 S CA 1.325 59.524 58.200 -0.002 0.000 0.944 89 S CB -0.713 62.492 63.200 0.008 0.000 0.762 89 S HN 0.715 nan 8.310 nan 0.000 0.526 90 c N 0.256 118.842 118.600 -0.023 0.000 2.791 90 c HA 0.409 4.978 4.570 -0.001 0.000 0.270 90 c C 1.490 175.555 174.090 -0.043 0.000 1.257 90 c CA -0.669 55.643 56.329 -0.028 0.000 1.699 90 c CB -1.576 40.921 42.510 -0.022 0.000 1.904 90 c HN 0.690 nan 8.230 nan 0.000 0.603 91 c N 0.613 119.185 118.600 -0.047 0.000 2.994 91 c HA 0.506 5.075 4.570 -0.001 0.000 0.284 91 c C 1.839 175.929 174.090 0.001 0.000 1.404 91 c CA 0.432 56.724 56.329 -0.061 0.000 1.775 91 c CB -1.356 41.060 42.510 -0.157 0.000 2.458 91 c HN 0.772 nan 8.230 nan 0.000 0.593 92 G N 0.684 109.483 108.800 -0.001 0.000 2.176 92 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.232 92 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.232 92 G C 0.342 175.250 174.900 0.013 0.000 0.986 92 G CA 0.137 45.242 45.100 0.009 0.000 0.643 92 G HN 0.784 nan 8.290 nan 0.000 0.522 93 G N -1.044 107.765 108.800 0.015 0.000 2.857 93 G HA2 0.914 4.873 3.960 -0.001 0.000 0.217 93 G HA3 0.914 4.873 3.960 -0.001 0.000 0.217 93 G C 0.220 175.124 174.900 0.007 0.000 1.357 93 G CA 0.921 46.030 45.100 0.015 0.000 1.033 93 G HN 1.382 nan 8.290 nan 0.000 0.571 94 T N -4.911 109.650 114.554 0.010 0.000 2.742 94 T HA 0.441 4.791 4.350 -0.001 0.000 0.282 94 T C 1.218 175.934 174.700 0.026 0.000 1.025 94 T CA 0.417 62.523 62.100 0.009 0.000 1.020 94 T CB 1.044 69.913 68.868 0.002 0.000 1.317 94 T HN 0.224 nan 8.240 nan 0.000 0.538 95 T N 1.291 115.865 114.554 0.035 0.000 2.849 95 T HA -0.008 4.341 4.350 -0.001 0.000 0.270 95 T C 1.536 176.269 174.700 0.054 0.000 1.066 95 T CA 1.908 64.051 62.100 0.071 0.000 1.130 95 T CB -0.630 68.286 68.868 0.080 0.000 0.864 95 T HN 0.958 nan 8.240 nan 0.000 0.481 96 T N -0.402 114.167 114.554 0.025 0.000 3.231 96 T HA 0.287 4.636 4.350 -0.001 0.000 0.292 96 T C 0.236 174.934 174.700 -0.003 0.000 1.001 96 T CA -0.440 61.665 62.100 0.007 0.000 0.920 96 T CB 0.166 69.030 68.868 -0.006 0.000 1.140 96 T HN 0.368 nan 8.240 nan 0.000 0.525 97 T N -0.548 114.011 114.554 0.008 0.000 2.921 97 T HA 0.561 4.910 4.350 -0.001 0.000 0.297 97 T C -0.075 174.636 174.700 0.018 0.000 1.013 97 T CA -0.650 61.453 62.100 0.005 0.000 0.990 97 T CB 0.616 69.485 68.868 0.001 0.000 1.023 97 T HN 0.228 nan 8.240 nan 0.000 0.447 98 c N 4.846 123.458 118.600 0.020 0.000 2.662 98 c HA 0.383 4.953 4.570 -0.001 0.000 0.420 98 c C -1.690 172.422 174.090 0.038 0.000 1.314 98 c CA -0.504 55.849 56.329 0.040 0.000 1.963 98 c CB -0.402 42.131 42.510 0.038 0.000 2.686 98 c HN 0.705 nan 8.230 nan 0.000 0.609 99 P HA 0.122 nan 4.420 nan 0.000 0.268 99 P C -2.479 174.828 177.300 0.012 0.000 1.208 99 P CA -0.637 62.498 63.100 0.058 0.000 0.777 99 P CB -0.328 31.462 31.700 0.150 0.000 0.875 100 P HA 0.020 nan 4.420 nan 0.000 0.262 100 P C 0.940 178.205 177.300 -0.059 0.000 1.182 100 P CA 1.520 64.604 63.100 -0.026 0.000 0.761 100 P CB -0.076 31.610 31.700 -0.023 0.000 0.795 101 G N 1.724 110.490 108.800 -0.057 0.000 2.159 101 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.256 101 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.256 101 G C 0.172 175.007 174.900 -0.108 0.000 0.977 101 G CA 0.248 45.302 45.100 -0.077 0.000 0.652 101 G HN 0.823 nan 8.290 nan 0.000 0.531 102 S N -0.782 114.859 115.700 -0.098 0.000 2.568 102 S HA 0.832 5.301 4.470 -0.001 0.000 0.302 102 S C -0.364 174.226 174.600 -0.016 0.000 1.082 102 S CA 0.117 58.264 58.200 -0.089 0.000 1.009 102 S CB 2.629 65.760 63.200 -0.115 0.000 1.069 102 S HN 0.563 nan 8.310 nan 0.000 0.500 103 T N 3.652 118.212 114.554 0.009 0.000 2.797 103 T HA 0.581 4.931 4.350 -0.001 0.000 0.279 103 T C -2.832 171.903 174.700 0.058 0.000 0.991 103 T CA -1.340 60.777 62.100 0.028 0.000 0.979 103 T CB 1.425 70.311 68.868 0.031 0.000 0.943 103 T HN 0.457 nan 8.240 nan 0.000 0.444 104 P HA 0.154 nan 4.420 nan 0.000 0.269 104 P C -0.202 177.173 177.300 0.123 0.000 1.209 104 P CA -0.480 62.661 63.100 0.069 0.000 0.776 104 P CB 0.312 32.006 31.700 -0.010 0.000 0.876 105 S N 3.185 119.013 115.700 0.214 0.000 2.549 105 S HA 0.214 4.684 4.470 -0.001 0.000 0.279 105 S C -1.525 173.260 174.600 0.309 0.000 1.321 105 S CA -0.819 57.543 58.200 0.271 0.000 1.054 105 S CB 0.186 63.587 63.200 0.335 0.000 0.899 105 S HN 0.375 nan 8.310 nan 0.000 0.497 106 P HA 0.154 nan 4.420 nan 0.000 0.236 106 P C 0.396 177.836 177.300 0.233 0.000 1.177 106 P CA 0.407 63.630 63.100 0.204 0.000 0.773 106 P CB -0.282 31.506 31.700 0.147 0.000 0.878 107 I N -3.414 117.300 120.570 0.240 0.000 3.002 107 I HA 0.761 4.930 4.170 -0.001 0.000 0.310 107 I C -0.458 175.608 176.117 -0.085 0.000 1.087 107 I CA -1.235 60.146 61.300 0.135 0.000 1.017 107 I CB 2.431 40.643 38.000 0.354 0.000 1.226 107 I HN -0.196 nan 8.210 nan 0.000 0.443 111 G N 0.684 109.510 108.800 0.044 0.000 2.313 111 G HA2 0.535 4.494 3.960 -0.001 0.000 0.296 111 G HA3 0.535 4.494 3.960 -0.001 0.000 0.296 111 G C -1.243 173.708 174.900 0.085 0.000 1.356 111 G CA -0.052 45.103 45.100 0.091 0.000 0.833 111 G HN 1.244 nan 8.290 nan 0.000 0.552 112 T N -2.555 112.064 114.554 0.109 0.000 2.888 112 T HA 0.693 5.042 4.350 -0.001 0.000 0.284 112 T C -0.324 174.486 174.700 0.183 0.000 1.017 112 T CA -0.641 61.536 62.100 0.130 0.000 1.022 112 T CB 1.494 70.423 68.868 0.102 0.000 1.013 112 T HN 1.027 nan 8.240 nan 0.000 0.465 113 c N 2.083 120.837 118.600 0.257 0.000 2.563 113 c HA 0.630 5.200 4.570 -0.001 0.000 0.314 113 c C -0.198 174.147 174.090 0.424 0.000 1.199 113 c CA -0.838 55.690 56.329 0.332 0.000 1.564 113 c CB 0.643 43.354 42.510 0.334 0.000 2.173 113 c HN 1.151 nan 8.230 nan 0.000 0.485 114 H N 2.187 121.404 119.070 0.245 0.000 2.580 114 H HA 0.330 4.885 4.556 -0.001 0.000 0.322 114 H C 0.078 175.430 175.328 0.041 0.000 1.082 114 H CA 0.503 56.621 56.048 0.116 0.000 1.383 114 H CB 0.581 30.363 29.762 0.034 0.000 1.450 114 H HN 0.637 nan 8.280 nan 0.000 0.505 115 N N 6.448 124.673 118.700 -0.792 0.000 2.462 115 N HA 0.126 4.866 4.740 -0.001 0.000 0.242 115 N C -2.063 172.868 175.510 -0.965 0.000 1.010 115 N CA -2.417 49.900 53.050 -1.222 0.000 0.939 115 N CB 1.338 38.918 38.487 -1.512 0.000 1.127 115 N HN 0.494 nan 8.380 nan 0.000 0.509 116 P HA -0.032 nan 4.420 nan 0.000 0.229 116 P C 0.278 177.316 177.300 -0.436 0.000 1.160 116 P CA 1.075 63.927 63.100 -0.413 0.000 0.777 116 P CB 0.374 31.872 31.700 -0.336 0.000 0.814 117 H N 0.782 119.664 119.070 -0.312 0.000 2.372 117 H HA -0.057 4.499 4.556 -0.001 0.000 0.301 117 H C 1.544 176.757 175.328 -0.192 0.000 1.065 117 H CA 1.729 57.649 56.048 -0.213 0.000 1.364 117 H CB -0.211 29.420 29.762 -0.218 0.000 1.406 117 H HN 0.256 nan 8.280 nan 0.000 0.521 118 D N -1.215 119.085 120.400 -0.167 0.000 2.433 118 D HA 0.100 4.740 4.640 -0.001 0.000 0.211 118 D C 1.599 177.812 176.300 -0.145 0.000 1.114 118 D CA 0.531 54.459 54.000 -0.120 0.000 0.837 118 D CB 0.140 40.891 40.800 -0.082 0.000 0.984 118 D HN 0.380 nan 8.370 nan 0.000 0.505 119 G N 0.502 109.152 108.800 -0.250 0.000 2.148 119 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.254 119 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.254 119 G C 0.108 174.890 174.900 -0.196 0.000 0.981 119 G CA 0.555 45.550 45.100 -0.175 0.000 0.670 119 G HN 0.507 nan 8.290 nan 0.000 0.528 120 K N 0.012 120.207 120.400 -0.342 0.000 2.238 120 K HA 0.568 4.888 4.320 -0.001 0.000 0.239 120 K C -1.036 175.340 176.600 -0.373 0.000 0.987 120 K CA -1.018 55.086 56.287 -0.305 0.000 0.857 120 K CB 1.118 33.400 32.500 -0.362 0.000 1.154 120 K HN 0.018 nan 8.250 nan 0.000 0.439 121 D N 0.849 121.067 120.400 -0.303 0.000 2.168 121 D HA 0.294 4.933 4.640 -0.001 0.000 0.246 121 D C -1.039 175.065 176.300 -0.326 0.000 1.050 121 D CA -0.037 53.886 54.000 -0.129 0.000 0.857 121 D CB 0.845 41.645 40.800 -0.001 0.000 1.169 121 D HN 0.268 nan 8.370 nan 0.000 0.453 122 Y N 0.349 120.710 120.300 0.102 0.000 2.462 122 Y HA 0.370 4.919 4.550 -0.001 0.000 0.346 122 Y C 0.161 176.116 175.900 0.091 0.000 0.976 122 Y CA -0.955 57.217 58.100 0.120 0.000 1.044 122 Y CB 1.663 40.271 38.460 0.246 0.000 1.230 122 Y HN 0.126 nan 8.280 nan 0.000 0.455 123 L N 4.658 125.990 121.223 0.180 0.000 2.360 123 L HA 0.307 4.647 4.340 -0.001 0.000 0.276 123 L C -0.860 176.026 176.870 0.027 0.000 1.121 123 L CA -0.151 54.736 54.840 0.078 0.000 0.845 123 L CB 0.221 42.302 42.059 0.037 0.000 1.143 123 L HN 0.453 nan 8.230 nan 0.000 0.452 124 I N 2.720 123.241 120.570 -0.082 0.000 2.474 124 I HA 0.256 4.425 4.170 -0.001 0.000 0.294 124 I C -0.021 175.863 176.117 -0.388 0.000 1.005 124 I CA -0.316 60.810 61.300 -0.290 0.000 1.113 124 I CB 1.834 39.538 38.000 -0.494 0.000 1.289 124 I HN 0.405 nan 8.210 nan 0.000 0.436 125 S N 5.697 121.170 115.700 -0.378 0.000 2.474 125 S HA 0.485 4.955 4.470 -0.001 0.000 0.321 125 S C -0.985 173.386 174.600 -0.381 0.000 1.080 125 S CA -0.354 57.649 58.200 -0.329 0.000 1.106 125 S CB 0.158 63.287 63.200 -0.119 0.000 0.984 125 S HN 0.346 nan 8.310 nan 0.000 0.464 126 Y N 5.471 125.660 120.300 -0.185 0.000 2.714 126 Y HA 0.270 4.820 4.550 -0.001 0.000 0.333 126 Y C 1.240 177.055 175.900 -0.142 0.000 1.220 126 Y CA -0.640 57.396 58.100 -0.105 0.000 1.513 126 Y CB 0.091 38.493 38.460 -0.095 0.000 1.435 126 Y HN 0.606 nan 8.280 nan 0.000 0.489 127 H N 1.514 120.640 119.070 0.094 0.000 2.551 127 H HA 0.137 4.693 4.556 -0.001 0.000 0.358 127 H C -0.488 174.954 175.328 0.189 0.000 1.151 127 H CA -0.094 56.019 56.048 0.108 0.000 1.374 127 H CB 1.191 30.992 29.762 0.064 0.000 1.473 127 H HN 0.509 nan 8.280 nan 0.000 0.574 128 D N 0.681 121.295 120.400 0.356 0.000 2.268 128 D HA 0.222 4.861 4.640 -0.001 0.000 0.249 128 D C -0.226 176.225 176.300 0.252 0.000 1.008 128 D CA -0.243 53.970 54.000 0.355 0.000 0.939 128 D CB 1.501 42.590 40.800 0.482 0.000 1.170 128 D HN 0.377 nan 8.370 nan 0.000 0.468 129 c N 0.981 119.680 118.600 0.165 0.000 2.376 129 c HA 0.698 5.267 4.570 -0.001 0.000 0.335 129 c C 0.222 174.374 174.090 0.104 0.000 1.229 129 c CA -0.600 55.803 56.329 0.122 0.000 1.867 129 c CB 0.270 42.847 42.510 0.113 0.000 2.319 129 c HN 0.570 nan 8.230 nan 0.000 0.515 130 c N 0.642 119.299 118.600 0.095 0.000 2.971 130 c HA 0.894 5.464 4.570 -0.001 0.000 0.310 130 c C 1.016 175.125 174.090 0.030 0.000 1.285 130 c CA 0.389 56.772 56.329 0.091 0.000 1.593 130 c CB 0.865 43.452 42.510 0.128 0.000 2.076 130 c HN 1.302 nan 8.230 nan 0.000 0.472 131 G N 1.300 110.117 108.800 0.028 0.000 2.141 131 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.231 131 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.231 131 G C -0.415 174.446 174.900 -0.065 0.000 0.984 131 G CA 0.270 45.366 45.100 -0.007 0.000 0.660 131 G HN 0.746 nan 8.290 nan 0.000 0.525 132 K N 0.366 120.702 120.400 -0.106 0.000 2.477 132 K HA 0.610 4.930 4.320 -0.001 0.000 0.255 132 K C 0.602 177.188 176.600 -0.023 0.000 0.952 132 K CA -0.255 55.927 56.287 -0.175 0.000 0.826 132 K CB 1.734 33.916 32.500 -0.529 0.000 1.331 132 K HN 0.243 nan 8.250 nan 0.000 0.437 133 T N -1.072 113.490 114.554 0.014 0.000 2.766 133 T HA 0.332 4.682 4.350 -0.001 0.000 0.295 133 T C 0.530 175.314 174.700 0.140 0.000 1.024 133 T CA -0.897 61.248 62.100 0.074 0.000 1.018 133 T CB 0.762 69.652 68.868 0.037 0.000 1.002 133 T HN 0.609 nan 8.240 nan 0.000 0.532 134 A N 0.240 123.112 122.820 0.087 0.000 2.580 134 A HA 0.144 4.463 4.320 -0.001 0.000 0.244 134 A C 1.872 179.297 177.584 -0.264 0.000 1.045 134 A CA -0.067 51.966 52.037 -0.006 0.000 0.761 134 A CB -0.862 18.203 19.000 0.108 0.000 0.962 134 A HN 1.193 nan 8.150 nan 0.000 0.512 135 c N 2.492 120.762 118.600 -0.550 0.000 2.429 135 c HA 0.227 4.797 4.570 -0.001 0.000 0.277 135 c C 2.240 175.894 174.090 -0.727 0.000 1.262 135 c CA 1.642 57.602 56.329 -0.615 0.000 1.733 135 c CB -1.541 40.525 42.510 -0.739 0.000 2.010 135 c HN 2.199 nan 8.230 nan 0.000 0.483 136 G N 0.293 108.166 108.800 -1.545 0.000 2.176 136 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 136 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 136 G C 0.137 174.684 174.900 -0.589 0.000 0.979 136 G CA 0.500 44.879 45.100 -1.203 0.000 0.641 136 G HN 0.711 nan 8.290 nan 0.000 0.530 137 R N -1.438 118.817 120.500 -0.409 0.000 2.664 137 R HA 0.620 4.960 4.340 -0.001 0.000 0.286 137 R C 0.847 177.204 176.300 0.093 0.000 0.967 137 R CA -0.110 55.938 56.100 -0.087 0.000 0.933 137 R CB 1.298 31.537 30.300 -0.103 0.000 1.146 137 R HN 0.648 nan 8.270 nan 0.000 0.468 138 c N 1.981 120.635 118.600 0.091 0.000 3.896 138 c HA -0.139 4.431 4.570 -0.001 0.000 0.300 138 c C 0.542 174.719 174.090 0.145 0.000 1.322 138 c CA 0.431 56.815 56.329 0.090 0.000 2.130 138 c CB -2.371 40.162 42.510 0.038 0.000 1.363 138 c HN 0.787 nan 8.230 nan 0.000 0.642 139 Q N 0.039 119.959 119.800 0.201 0.000 2.297 139 Q HA 0.466 4.806 4.340 -0.001 0.000 0.267 139 Q C -0.003 175.984 176.000 -0.022 0.000 1.006 139 Q CA 0.196 56.050 55.803 0.085 0.000 0.896 139 Q CB 0.518 29.321 28.738 0.108 0.000 1.186 139 Q HN 0.808 nan 8.270 nan 0.000 0.392 140 c N 3.495 122.035 118.600 -0.100 0.000 2.667 140 c HA 0.519 5.089 4.570 -0.001 0.000 0.323 140 c C 0.050 174.057 174.090 -0.139 0.000 1.214 140 c CA -0.800 55.472 56.329 -0.095 0.000 1.721 140 c CB 1.466 43.917 42.510 -0.099 0.000 2.275 140 c HN 0.993 nan 8.230 nan 0.000 0.491 141 N N 0.745 119.380 118.700 -0.109 0.000 2.651 141 N HA 0.168 4.907 4.740 -0.001 0.000 0.277 141 N C -0.408 175.045 175.510 -0.096 0.000 1.787 141 N CA -0.028 52.948 53.050 -0.124 0.000 0.818 141 N CB 0.521 38.942 38.487 -0.109 0.000 1.316 141 N HN 0.881 nan 8.380 nan 0.000 0.503 142 T N -1.560 112.933 114.554 -0.101 0.000 2.909 142 T HA 0.367 4.717 4.350 -0.001 0.000 0.289 142 T C 0.427 175.072 174.700 -0.090 0.000 1.005 142 T CA -0.362 61.697 62.100 -0.068 0.000 1.084 142 T CB 1.687 70.534 68.868 -0.036 0.000 0.975 142 T HN 0.075 nan 8.240 nan 0.000 0.509 143 Q N 0.636 120.407 119.800 -0.049 0.000 2.055 143 Q HA 0.170 4.509 4.340 -0.001 0.000 0.226 143 Q C -0.209 175.786 176.000 -0.008 0.000 0.805 143 Q CA -0.196 55.582 55.803 -0.042 0.000 1.072 143 Q CB 0.779 29.497 28.738 -0.033 0.000 1.219 143 Q HN 0.787 nan 8.270 nan 0.000 0.451 144 T N 1.816 116.376 114.554 0.011 0.000 2.793 144 T HA 0.082 4.431 4.350 -0.001 0.000 0.289 144 T C 0.780 175.509 174.700 0.049 0.000 0.956 144 T CA 0.315 62.439 62.100 0.040 0.000 1.177 144 T CB 0.164 69.073 68.868 0.067 0.000 0.897 144 T HN 0.349 nan 8.240 nan 0.000 0.533 145 R N 0.058 120.584 120.500 0.045 0.000 4.000 145 R HA -0.149 4.191 4.340 -0.001 0.000 0.362 145 R C 0.353 176.681 176.300 0.046 0.000 1.183 145 R CA 0.755 56.885 56.100 0.050 0.000 1.011 145 R CB -0.835 29.503 30.300 0.064 0.000 1.501 145 R HN 0.660 nan 8.270 nan 0.000 0.553 146 E N 1.646 121.865 120.200 0.031 0.000 2.373 146 E HA 0.122 4.472 4.350 -0.001 0.000 0.267 146 E C -0.224 176.393 176.600 0.029 0.000 1.032 146 E CA 0.317 56.733 56.400 0.028 0.000 0.889 146 E CB 0.612 30.312 29.700 -0.000 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.337 123.855 120.500 0.029 0.000 2.867 147 R HA 0.510 4.849 4.340 -0.001 0.000 0.268 147 R C -2.319 173.893 176.300 -0.146 0.000 1.014 147 R CA -2.223 53.848 56.100 -0.049 0.000 0.946 147 R CB 0.813 31.083 30.300 -0.050 0.000 1.208 147 R HN 0.406 nan 8.270 nan 0.000 0.477 148 P HA 0.094 nan 4.420 nan 0.000 0.275 148 P C 0.789 177.526 177.300 -0.938 0.000 1.270 148 P CA -0.109 62.542 63.100 -0.749 0.000 0.791 148 P CB 0.361 31.607 31.700 -0.756 0.000 1.089 149 G N -0.438 107.779 108.800 -0.971 0.000 2.498 149 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 149 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 149 G C 0.893 175.745 174.900 -0.080 0.000 1.119 149 G CA 0.562 45.436 45.100 -0.377 0.000 0.766 149 G HN 0.632 nan 8.290 nan 0.000 0.552 150 Y N -0.555 119.720 120.300 -0.041 0.000 2.616 150 Y HA 0.323 4.873 4.550 -0.000 0.000 0.296 150 Y C 0.953 176.888 175.900 0.058 0.000 1.154 150 Y CA -0.408 57.691 58.100 -0.001 0.000 1.325 150 Y CB 0.022 38.469 38.460 -0.021 0.000 1.007 150 Y HN 0.157 nan 8.280 nan 0.000 0.542 151 E N 0.441 120.618 120.200 -0.039 0.000 3.406 151 E HA 0.084 4.434 4.350 -0.001 0.000 0.210 151 E C -0.135 176.550 176.600 0.142 0.000 1.167 151 E CA -0.401 56.060 56.400 0.103 0.000 1.132 151 E CB -0.153 29.579 29.700 0.055 0.000 1.309 151 E HN 0.319 nan 8.360 nan 0.000 0.424 152 F N 0.344 120.291 119.950 -0.005 0.000 2.161 152 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 152 F C 1.214 176.997 175.800 -0.029 0.000 1.089 152 F CA 1.339 59.285 58.000 -0.090 0.000 1.282 152 F CB 0.033 38.873 39.000 -0.266 0.000 1.010 152 F HN 0.278 nan 8.300 nan 0.000 0.485 153 F N -0.525 119.536 119.950 0.184 0.000 2.811 153 F HA 0.093 4.619 4.527 -0.000 0.000 0.301 153 F C 1.501 177.255 175.800 -0.077 0.000 1.151 153 F CA 0.313 58.288 58.000 -0.040 0.000 1.412 153 F CB -0.335 38.622 39.000 -0.072 0.000 1.113 153 F HN -0.111 nan 8.300 nan 0.000 0.579 154 L N -1.191 120.104 121.223 0.119 0.000 2.640 154 L HA 0.115 4.455 4.340 -0.001 0.000 0.230 154 L C 0.465 177.392 176.870 0.094 0.000 1.123 154 L CA 0.080 54.971 54.840 0.085 0.000 0.900 154 L CB -0.199 41.910 42.059 0.083 0.000 1.146 154 L HN 0.158 nan 8.230 nan 0.000 0.484 155 H N 1.320 120.369 119.070 -0.035 0.000 2.467 155 H HA 0.142 4.697 4.556 -0.001 0.000 0.326 155 H C -0.004 175.334 175.328 0.017 0.000 1.094 155 H CA -0.343 55.668 56.048 -0.062 0.000 1.253 155 H CB 1.345 31.025 29.762 -0.136 0.000 1.439 155 H HN 0.154 nan 8.280 nan 0.000 0.479 156 N N 2.908 121.365 118.700 -0.406 0.000 2.197 156 N HA -0.027 4.713 4.740 -0.001 0.000 0.228 156 N C -0.717 174.491 175.510 -0.503 0.000 1.212 156 N CA -0.345 52.511 53.050 -0.323 0.000 0.883 156 N CB 0.408 38.767 38.487 -0.213 0.000 1.107 156 N HN 0.458 nan 8.380 nan 0.000 0.519 157 D N 0.479 120.354 120.400 -0.876 0.000 2.342 157 D HA 0.080 4.720 4.640 -0.001 0.000 0.221 157 D C 0.412 176.417 176.300 -0.492 0.000 1.101 157 D CA 0.087 53.752 54.000 -0.559 0.000 0.837 157 D CB 0.947 41.560 40.800 -0.311 0.000 0.938 157 D HN 0.324 nan 8.370 nan 0.000 0.508 158 V N -1.461 118.077 119.914 -0.627 0.000 2.881 158 V HA 0.502 4.622 4.120 -0.001 0.000 0.316 158 V C 0.045 175.735 176.094 -0.673 0.000 1.070 158 V CA -1.259 60.697 62.300 -0.574 0.000 0.976 158 V CB 1.991 33.428 31.823 -0.643 0.000 1.038 158 V HN -0.224 nan 8.190 nan 0.000 0.446 159 N N 1.660 120.036 118.700 -0.541 0.000 2.415 159 N HA 0.234 4.974 4.740 -0.001 0.000 0.246 159 N C -0.044 175.224 175.510 -0.404 0.000 1.078 159 N CA -0.375 52.434 53.050 -0.401 0.000 0.942 159 N CB 0.292 38.650 38.487 -0.216 0.000 1.140 159 N HN 0.875 nan 8.380 nan 0.000 0.501 160 W N 2.174 123.427 121.300 -0.079 0.000 2.961 160 W HA 0.081 4.741 4.660 -0.000 0.000 0.240 160 W C 1.298 177.866 176.519 0.082 0.000 1.305 160 W CA -0.394 56.943 57.345 -0.014 0.000 1.465 160 W CB 0.131 29.567 29.460 -0.039 0.000 1.135 160 W HN 0.561 nan 8.180 nan 0.000 0.688 161 c N 1.000 119.742 118.600 0.236 0.000 2.573 161 c HA -0.053 4.516 4.570 -0.001 0.000 0.273 161 c C 2.669 176.841 174.090 0.137 0.000 1.346 161 c CA 0.293 56.752 56.329 0.217 0.000 1.702 161 c CB -1.808 40.847 42.510 0.242 0.000 1.751 161 c HN 0.518 nan 8.230 nan 0.000 0.583 162 M N 0.303 119.945 119.600 0.070 0.000 2.267 162 M HA -0.045 4.435 4.480 -0.001 0.000 0.263 162 M C 1.676 178.020 176.300 0.074 0.000 1.063 162 M CA 2.354 57.670 55.300 0.027 0.000 1.090 162 M CB -0.386 32.177 32.600 -0.061 0.000 1.392 162 M HN 0.206 nan 8.290 nan 0.000 0.422 163 A N 0.460 123.355 122.820 0.127 0.000 2.390 163 A HA 0.307 4.626 4.320 -0.001 0.000 0.232 163 A C 0.316 177.971 177.584 0.118 0.000 1.233 163 A CA -0.566 51.548 52.037 0.128 0.000 0.907 163 A CB -0.321 18.781 19.000 0.170 0.000 0.967 163 A HN 0.559 nan 8.150 nan 0.000 0.512 164 N N 0.099 118.870 118.700 0.119 0.000 2.399 164 N HA -0.004 4.736 4.740 -0.001 0.000 0.250 164 N C 0.802 176.358 175.510 0.076 0.000 1.272 164 N CA 0.059 53.170 53.050 0.103 0.000 0.928 164 N CB 0.669 39.223 38.487 0.112 0.000 1.158 164 N HN 0.484 nan 8.380 nan 0.000 0.463 165 E N 0.565 120.803 120.200 0.063 0.000 2.118 165 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 165 E C 0.063 176.689 176.600 0.043 0.000 0.992 165 E CA 1.018 57.447 56.400 0.047 0.000 0.804 165 E CB 0.218 29.941 29.700 0.037 0.000 0.741 165 E HN 0.410 nan 8.360 nan 0.000 0.458 166 N N -0.420 118.308 118.700 0.047 0.000 2.399 166 N HA 0.030 4.770 4.740 -0.001 0.000 0.280 166 N C -0.182 175.367 175.510 0.065 0.000 1.008 166 N CA 0.050 53.127 53.050 0.046 0.000 0.894 166 N CB 1.744 40.249 38.487 0.031 0.000 1.273 166 N HN -0.002 nan 8.380 nan 0.000 0.486 167 S N 1.038 116.778 115.700 0.068 0.000 2.603 167 S HA 0.015 4.485 4.470 -0.001 0.000 0.220 167 S C 0.519 175.188 174.600 0.114 0.000 0.967 167 S CA -0.145 58.108 58.200 0.088 0.000 0.920 167 S CB -0.335 62.905 63.200 0.066 0.000 0.773 167 S HN 0.484 nan 8.310 nan 0.000 0.529 168 T N 3.852 118.466 114.554 0.101 0.000 2.871 168 T HA 0.175 4.525 4.350 -0.001 0.000 0.296 168 T C -0.494 174.317 174.700 0.185 0.000 0.998 168 T CA -0.047 62.128 62.100 0.125 0.000 1.162 168 T CB -0.209 68.707 68.868 0.081 0.000 0.947 168 T HN 0.380 nan 8.240 nan 0.000 0.536 169 F N 3.641 123.649 119.950 0.096 0.000 2.420 169 F HA 0.346 4.872 4.527 -0.001 0.000 0.352 169 F C 0.893 176.817 175.800 0.206 0.000 1.108 169 F CA -0.635 57.442 58.000 0.129 0.000 1.162 169 F CB 0.810 39.862 39.000 0.086 0.000 1.118 169 F HN 0.713 nan 8.300 nan 0.000 0.510 170 H N 4.847 123.470 119.070 -0.746 0.000 2.367 170 H HA 0.300 4.855 4.556 -0.001 0.000 0.304 170 H C -0.107 174.777 175.328 -0.741 0.000 1.023 170 H CA 1.176 56.887 56.048 -0.563 0.000 1.342 170 H CB 0.420 30.025 29.762 -0.262 0.000 1.486 170 H HN 0.709 nan 8.280 nan 0.000 0.596 171 c N -1.399 116.668 118.600 -0.889 0.000 3.320 171 c HA 0.759 5.329 4.570 -0.001 0.000 0.335 171 c C -0.900 173.129 174.090 -0.103 0.000 1.430 171 c CA -0.614 55.413 56.329 -0.503 0.000 1.271 171 c CB 1.466 43.786 42.510 -0.317 0.000 1.609 171 c HN 0.432 nan 8.230 nan 0.000 0.457 172 T N 1.767 116.410 114.554 0.149 0.000 2.861 172 T HA 0.756 5.106 4.350 -0.001 0.000 0.287 172 T C -0.004 174.786 174.700 0.148 0.000 1.003 172 T CA -0.134 62.113 62.100 0.244 0.000 0.977 172 T CB 1.585 70.612 68.868 0.265 0.000 0.996 172 T HN 1.196 nan 8.240 nan 0.000 0.448 173 T N -0.639 114.033 114.554 0.196 0.000 2.952 173 T HA 0.716 5.066 4.350 -0.001 0.000 0.286 173 T C -0.416 174.433 174.700 0.248 0.000 1.024 173 T CA -0.872 61.334 62.100 0.177 0.000 1.029 173 T CB 1.336 70.291 68.868 0.145 0.000 1.094 173 T HN 0.358 nan 8.240 nan 0.000 0.515 174 S N 1.177 117.002 115.700 0.209 0.000 2.653 174 S HA 0.502 4.972 4.470 -0.001 0.000 0.272 174 S C -0.627 173.948 174.600 -0.041 0.000 1.221 174 S CA -0.752 57.525 58.200 0.130 0.000 1.149 174 S CB 0.814 64.240 63.200 0.376 0.000 1.029 174 S HN 0.708 nan 8.310 nan 0.000 0.481 175 V N 4.102 123.951 119.914 -0.109 0.000 2.370 175 V HA 0.364 4.484 4.120 -0.001 0.000 0.279 175 V C 0.114 176.141 176.094 -0.112 0.000 1.029 175 V CA -0.771 61.493 62.300 -0.059 0.000 0.870 175 V CB 1.437 33.280 31.823 0.034 0.000 0.984 175 V HN 0.818 nan 8.190 nan 0.000 0.451 176 L N 5.424 126.593 121.223 -0.090 0.000 2.361 176 L HA 0.227 4.567 4.340 -0.001 0.000 0.278 176 L C 0.844 177.709 176.870 -0.008 0.000 1.113 176 L CA 0.249 55.052 54.840 -0.062 0.000 0.849 176 L CB 1.215 43.237 42.059 -0.061 0.000 1.155 176 L HN 0.558 nan 8.230 nan 0.000 0.452 177 V N 4.565 124.489 119.914 0.016 0.000 2.492 177 V HA 0.432 4.552 4.120 -0.001 0.000 0.241 177 V C 1.013 177.148 176.094 0.068 0.000 1.041 177 V CA 0.918 63.234 62.300 0.028 0.000 1.057 177 V CB 0.005 31.833 31.823 0.008 0.000 0.711 177 V HN 0.993 nan 8.190 nan 0.000 0.468 178 G N -1.161 107.719 108.800 0.132 0.000 2.317 178 G HA2 0.309 4.269 3.960 -0.001 0.000 0.293 178 G HA3 0.309 4.269 3.960 -0.001 0.000 0.293 178 G C -1.545 173.478 174.900 0.205 0.000 1.287 178 G CA -0.969 44.231 45.100 0.168 0.000 0.850 178 G HN 0.079 nan 8.290 nan 0.000 0.515 179 L N 1.119 122.382 121.223 0.066 0.000 2.456 179 L HA 0.472 4.812 4.340 -0.001 0.000 0.272 179 L C 1.578 178.388 176.870 -0.100 0.000 1.189 179 L CA 0.021 54.755 54.840 -0.176 0.000 0.846 179 L CB 0.762 42.694 42.059 -0.212 0.000 1.111 179 L HN 0.939 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.737 122.820 -0.138 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 180 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486