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 2agw_1_H DATA FIRST_RESID 61 DATA SEQUENCE SLNPDLANED EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI DATA SEQUENCE GTcHNPHDGK DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW DATA SEQUENCE cMANENSTFH cTTSVLVGL 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 0.000 174.686 174.600 0.143 0.000 1.055 61 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 61 S CB 0.000 63.051 63.200 -0.249 0.000 0.593 62 L N 1.481 122.731 121.223 0.046 0.000 2.640 62 L HA 0.372 4.711 4.340 -0.000 0.000 0.230 62 L C -0.231 176.660 176.870 0.036 0.000 1.123 62 L CA 0.090 54.953 54.840 0.038 0.000 0.900 62 L CB 0.215 42.237 42.059 -0.061 0.000 1.146 62 L HN 0.225 nan 8.230 nan 0.000 0.484 63 N N 0.690 119.418 118.700 0.048 0.000 2.841 63 N HA 0.191 4.931 4.740 -0.000 0.000 0.257 63 N C -1.988 173.542 175.510 0.033 0.000 1.396 63 N CA -0.935 52.131 53.050 0.026 0.000 0.823 63 N CB 1.430 39.921 38.487 0.007 0.000 1.162 63 N HN -0.111 nan 8.380 nan 0.000 0.503 64 P HA -0.121 nan 4.420 nan 0.000 0.217 64 P C 0.564 177.840 177.300 -0.041 0.000 1.148 64 P CA 1.224 64.329 63.100 0.008 0.000 0.828 64 P CB 0.507 32.204 31.700 -0.005 0.000 0.783 65 D N -0.629 119.756 120.400 -0.024 0.000 2.309 65 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 65 D C 1.790 178.074 176.300 -0.026 0.000 0.968 65 D CA 0.783 54.767 54.000 -0.028 0.000 0.882 65 D CB -0.415 40.373 40.800 -0.019 0.000 0.918 65 D HN 0.284 nan 8.370 nan 0.000 0.503 66 L N -0.430 120.781 121.223 -0.020 0.000 2.567 66 L HA 0.272 4.611 4.340 -0.000 0.000 0.225 66 L C 1.187 178.043 176.870 -0.024 0.000 1.119 66 L CA -0.251 54.578 54.840 -0.018 0.000 0.871 66 L CB -0.023 42.029 42.059 -0.012 0.000 1.036 66 L HN -0.122 nan 8.230 nan 0.000 0.459 67 A N 0.107 122.906 122.820 -0.035 0.000 2.240 67 A HA 0.265 4.585 4.320 -0.000 0.000 0.292 67 A C -0.103 177.445 177.584 -0.059 0.000 1.121 67 A CA -0.454 51.556 52.037 -0.045 0.000 0.851 67 A CB 0.115 19.080 19.000 -0.058 0.000 1.167 67 A HN 0.229 nan 8.150 nan 0.000 0.503 68 N N -0.368 118.299 118.700 -0.055 0.000 2.452 68 N HA 0.371 5.111 4.740 -0.000 0.000 0.266 68 N C 1.276 176.737 175.510 -0.082 0.000 1.175 68 N CA 0.851 53.871 53.050 -0.050 0.000 0.945 68 N CB 0.828 39.300 38.487 -0.025 0.000 1.063 68 N HN 0.712 nan 8.380 nan 0.000 0.472 69 E N 2.463 122.622 120.200 -0.068 0.000 2.114 69 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 69 E C 1.693 178.245 176.600 -0.080 0.000 1.008 69 E CA 2.359 58.713 56.400 -0.077 0.000 0.810 69 E CB -1.785 27.886 29.700 -0.049 0.000 0.739 69 E HN 0.866 nan 8.360 nan 0.000 0.456 70 D N 0.016 120.384 120.400 -0.052 0.000 2.219 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 70 D C 1.955 178.231 176.300 -0.040 0.000 0.970 70 D CA 1.452 55.432 54.000 -0.032 0.000 0.851 70 D CB -0.443 40.350 40.800 -0.010 0.000 0.943 70 D HN 0.729 nan 8.370 nan 0.000 0.488 71 E N 0.012 120.171 120.200 -0.069 0.000 2.047 71 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 71 E C 2.407 178.843 176.600 -0.273 0.000 0.987 71 E CA 1.847 58.201 56.400 -0.076 0.000 0.799 71 E CB 0.015 29.693 29.700 -0.037 0.000 0.752 71 E HN 0.521 nan 8.360 nan 0.000 0.449 72 V N -0.241 119.378 119.914 -0.493 0.000 2.809 72 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 72 V C 1.109 177.078 176.094 -0.208 0.000 1.080 72 V CA 1.567 63.382 62.300 -0.808 0.000 1.102 72 V CB -0.455 30.968 31.823 -0.666 0.000 0.705 72 V HN 0.147 nan 8.190 nan 0.000 0.475 73 N N 1.145 119.787 118.700 -0.097 0.000 2.383 73 N HA 0.149 4.889 4.740 -0.000 0.000 0.192 73 N C 0.580 176.118 175.510 0.048 0.000 1.141 73 N CA 0.727 53.776 53.050 -0.002 0.000 0.851 73 N CB 0.281 38.756 38.487 -0.019 0.000 0.976 73 N HN 0.601 nan 8.380 nan 0.000 0.465 74 S N -0.773 114.981 115.700 0.090 0.000 2.541 74 S HA 0.187 4.656 4.470 -0.000 0.000 0.283 74 S C 1.411 176.149 174.600 0.230 0.000 1.196 74 S CA -0.684 57.594 58.200 0.130 0.000 1.062 74 S CB 0.780 64.055 63.200 0.125 0.000 1.009 74 S HN 0.294 nan 8.310 nan 0.000 0.502 75 c N 2.641 121.335 118.600 0.157 0.000 2.419 75 c HA -0.008 4.561 4.570 -0.000 0.000 0.283 75 c C 1.756 175.969 174.090 0.204 0.000 1.373 75 c CA 0.380 56.803 56.329 0.158 0.000 1.781 75 c CB -1.199 41.357 42.510 0.077 0.000 1.886 75 c HN 0.815 nan 8.230 nan 0.000 0.520 76 D N -1.186 119.330 120.400 0.194 0.000 2.355 76 D HA 0.019 4.658 4.640 -0.000 0.000 0.218 76 D C 0.557 177.001 176.300 0.241 0.000 1.004 76 D CA 0.043 54.154 54.000 0.185 0.000 0.880 76 D CB -0.346 40.544 40.800 0.151 0.000 0.911 76 D HN 0.633 nan 8.370 nan 0.000 0.528 77 Y N 2.023 122.388 120.300 0.108 0.000 2.811 77 Y HA -0.173 4.377 4.550 -0.000 0.000 0.334 77 Y C 1.849 177.715 175.900 -0.056 0.000 1.247 77 Y CA -0.673 57.426 58.100 -0.001 0.000 1.526 77 Y CB 0.585 38.928 38.460 -0.195 0.000 1.284 77 Y HN 0.110 nan 8.280 nan 0.000 0.586 78 W N 6.652 127.710 121.300 -0.403 0.000 2.342 78 W HA -0.241 4.419 4.660 0.000 0.000 0.297 78 W C 1.263 177.621 176.519 -0.268 0.000 1.213 78 W CA 1.512 58.692 57.345 -0.274 0.000 1.251 78 W CB -0.573 28.739 29.460 -0.247 0.000 1.136 78 W HN 0.680 nan 8.180 nan 0.000 0.526 79 R N 0.010 119.593 120.500 -1.528 0.000 2.299 79 R HA -0.026 4.313 4.340 -0.000 0.000 0.197 79 R C 0.865 176.952 176.300 -0.356 0.000 0.971 79 R CA 1.001 56.360 56.100 -1.235 0.000 1.030 79 R CB -0.999 28.291 30.300 -1.684 0.000 0.932 79 R HN 0.082 nan 8.270 nan 0.000 0.477 80 H N 0.704 119.702 119.070 -0.119 0.000 2.660 80 H HA 0.102 4.658 4.556 -0.000 0.000 0.310 80 H C 1.178 176.564 175.328 0.097 0.000 1.080 80 H CA -0.791 55.311 56.048 0.090 0.000 1.145 80 H CB 0.060 29.881 29.762 0.098 0.000 1.432 80 H HN 0.456 nan 8.280 nan 0.000 0.542 81 c N -1.273 117.464 118.600 0.228 0.000 2.500 81 c HA 0.495 5.065 4.570 -0.000 0.000 0.273 81 c C 1.725 175.838 174.090 0.038 0.000 1.428 81 c CA 0.304 56.721 56.329 0.147 0.000 1.766 81 c CB -0.748 41.866 42.510 0.173 0.000 1.817 81 c HN 0.480 nan 8.230 nan 0.000 0.543 82 A N 0.153 122.899 122.820 -0.124 0.000 2.674 82 A HA 0.542 4.861 4.320 -0.000 0.000 0.286 82 A C -0.040 177.109 177.584 -0.726 0.000 0.980 82 A CA -0.002 51.773 52.037 -0.437 0.000 1.028 82 A CB -0.263 18.464 19.000 -0.455 0.000 1.199 82 A HN 0.597 nan 8.150 nan 0.000 0.499 83 V N 0.803 120.478 119.914 -0.398 0.000 2.461 83 V HA 0.492 4.612 4.120 -0.000 0.000 0.275 83 V C -1.082 174.877 176.094 -0.224 0.000 1.047 83 V CA -0.116 62.015 62.300 -0.282 0.000 0.955 83 V CB 1.357 33.116 31.823 -0.108 0.000 0.988 83 V HN 0.438 nan 8.190 nan 0.000 0.471 84 D N 4.742 125.004 120.400 -0.230 0.000 2.420 84 D HA 0.726 5.366 4.640 -0.000 0.000 0.255 84 D C -0.052 176.086 176.300 -0.269 0.000 1.185 84 D CA 0.859 54.713 54.000 -0.243 0.000 0.904 84 D CB 0.862 41.500 40.800 -0.269 0.000 1.102 84 D HN 1.042 nan 8.370 nan 0.000 0.534 85 G N 1.463 110.100 108.800 -0.270 0.000 2.350 85 G HA2 0.146 4.105 3.960 -0.000 0.000 0.276 85 G HA3 0.146 4.105 3.960 -0.000 0.000 0.276 85 G C -1.392 173.331 174.900 -0.295 0.000 1.313 85 G CA -1.027 43.890 45.100 -0.306 0.000 0.903 85 G HN 0.189 nan 8.290 nan 0.000 0.490 86 F N 0.951 121.000 119.950 0.164 0.000 2.404 86 F HA 0.562 5.089 4.527 -0.000 0.000 0.345 86 F C 1.089 176.851 175.800 -0.064 0.000 1.110 86 F CA -0.729 57.270 58.000 -0.003 0.000 1.130 86 F CB 1.271 40.224 39.000 -0.079 0.000 1.129 86 F HN 0.162 nan 8.300 nan 0.000 0.500 87 L N 3.351 124.612 121.223 0.063 0.000 2.410 87 L HA 0.019 4.359 4.340 -0.000 0.000 0.273 87 L C 0.850 177.705 176.870 -0.025 0.000 1.144 87 L CA -0.454 54.359 54.840 -0.045 0.000 0.863 87 L CB 0.571 42.557 42.059 -0.121 0.000 1.140 87 L HN 0.934 nan 8.230 nan 0.000 0.463 88 c N 0.398 118.983 118.600 -0.025 0.000 2.419 88 c HA -0.150 4.419 4.570 -0.000 0.000 0.281 88 c C 2.791 176.869 174.090 -0.020 0.000 1.336 88 c CA 1.158 57.469 56.329 -0.030 0.000 1.770 88 c CB -0.948 41.564 42.510 0.003 0.000 1.929 88 c HN 1.038 nan 8.230 nan 0.000 0.509 89 S N -1.112 114.581 115.700 -0.011 0.000 2.507 89 S HA -0.116 4.353 4.470 -0.000 0.000 0.235 89 S C 1.183 175.770 174.600 -0.022 0.000 0.988 89 S CA 1.408 59.601 58.200 -0.011 0.000 0.944 89 S CB -0.710 62.488 63.200 -0.003 0.000 0.762 89 S HN 0.706 nan 8.310 nan 0.000 0.526 90 c N 0.247 118.831 118.600 -0.027 0.000 2.906 90 c HA 0.431 5.001 4.570 -0.000 0.000 0.274 90 c C 1.427 175.489 174.090 -0.048 0.000 1.257 90 c CA -0.679 55.631 56.329 -0.031 0.000 1.695 90 c CB -1.549 40.947 42.510 -0.023 0.000 1.958 90 c HN 0.690 nan 8.230 nan 0.000 0.619 91 c N 0.616 119.184 118.600 -0.053 0.000 2.994 91 c HA 0.500 5.070 4.570 -0.000 0.000 0.284 91 c C 1.826 175.913 174.090 -0.004 0.000 1.404 91 c CA 0.424 56.711 56.329 -0.070 0.000 1.775 91 c CB -1.353 41.053 42.510 -0.173 0.000 2.458 91 c HN 0.772 nan 8.230 nan 0.000 0.593 92 G N 0.744 109.541 108.800 -0.006 0.000 2.175 92 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.244 92 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.244 92 G C 0.355 175.260 174.900 0.009 0.000 0.982 92 G CA 0.186 45.289 45.100 0.006 0.000 0.641 92 G HN 0.789 nan 8.290 nan 0.000 0.527 93 G N -1.109 107.696 108.800 0.009 0.000 2.990 93 G HA2 0.927 4.887 3.960 -0.000 0.000 0.208 93 G HA3 0.927 4.887 3.960 -0.000 0.000 0.208 93 G C 0.175 175.075 174.900 -0.001 0.000 1.334 93 G CA 0.904 46.010 45.100 0.009 0.000 1.024 93 G HN 1.431 nan 8.290 nan 0.000 0.574 94 T N -5.030 109.525 114.554 0.002 0.000 2.716 94 T HA 0.439 4.788 4.350 -0.000 0.000 0.286 94 T C 1.198 175.905 174.700 0.012 0.000 1.052 94 T CA 0.434 62.533 62.100 -0.002 0.000 1.024 94 T CB 1.052 69.916 68.868 -0.008 0.000 1.349 94 T HN 0.228 nan 8.240 nan 0.000 0.525 95 T N 1.409 115.974 114.554 0.018 0.000 2.778 95 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 95 T C 1.565 176.284 174.700 0.033 0.000 1.050 95 T CA 2.143 64.273 62.100 0.050 0.000 1.137 95 T CB -0.679 68.220 68.868 0.052 0.000 0.860 95 T HN 0.968 nan 8.240 nan 0.000 0.468 96 T N -0.310 114.249 114.554 0.008 0.000 3.200 96 T HA 0.314 4.663 4.350 -0.000 0.000 0.284 96 T C 0.197 174.888 174.700 -0.015 0.000 1.009 96 T CA -0.435 61.660 62.100 -0.010 0.000 0.907 96 T CB 0.137 68.993 68.868 -0.021 0.000 1.120 96 T HN 0.380 nan 8.240 nan 0.000 0.534 97 T N -0.687 113.865 114.554 -0.003 0.000 2.971 97 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 97 T C -0.112 174.595 174.700 0.010 0.000 1.038 97 T CA -0.664 61.434 62.100 -0.004 0.000 1.007 97 T CB 0.567 69.432 68.868 -0.006 0.000 1.055 97 T HN 0.221 nan 8.240 nan 0.000 0.451 98 c N 4.649 123.258 118.600 0.015 0.000 2.662 98 c HA 0.381 4.951 4.570 -0.000 0.000 0.420 98 c C -1.685 172.426 174.090 0.034 0.000 1.314 98 c CA -0.468 55.882 56.329 0.035 0.000 1.963 98 c CB -0.407 42.123 42.510 0.034 0.000 2.686 98 c HN 0.705 nan 8.230 nan 0.000 0.609 99 P HA 0.109 nan 4.420 nan 0.000 0.267 99 P C -2.478 174.827 177.300 0.009 0.000 1.201 99 P CA -0.554 62.580 63.100 0.057 0.000 0.775 99 P CB -0.296 31.500 31.700 0.159 0.000 0.854 100 P HA 0.003 nan 4.420 nan 0.000 0.260 100 P C 0.934 178.196 177.300 -0.062 0.000 1.172 100 P CA 1.662 64.744 63.100 -0.029 0.000 0.760 100 P CB -0.118 31.566 31.700 -0.026 0.000 0.773 101 G N 1.849 110.614 108.800 -0.059 0.000 2.159 101 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 101 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 101 G C 0.183 175.019 174.900 -0.107 0.000 0.977 101 G CA 0.237 45.291 45.100 -0.078 0.000 0.652 101 G HN 0.810 nan 8.290 nan 0.000 0.531 102 S N -0.823 114.819 115.700 -0.096 0.000 2.568 102 S HA 0.834 5.303 4.470 -0.000 0.000 0.302 102 S C -0.403 174.189 174.600 -0.013 0.000 1.082 102 S CA 0.087 58.239 58.200 -0.080 0.000 1.009 102 S CB 2.667 65.811 63.200 -0.094 0.000 1.069 102 S HN 0.552 nan 8.310 nan 0.000 0.500 103 T N 3.673 118.234 114.554 0.011 0.000 2.807 103 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 103 T C -2.855 171.880 174.700 0.059 0.000 0.993 103 T CA -1.338 60.779 62.100 0.029 0.000 0.970 103 T CB 1.493 70.381 68.868 0.032 0.000 0.950 103 T HN 0.470 nan 8.240 nan 0.000 0.441 104 P HA 0.154 nan 4.420 nan 0.000 0.269 104 P C -0.185 177.196 177.300 0.134 0.000 1.209 104 P CA -0.485 62.664 63.100 0.081 0.000 0.776 104 P CB 0.297 32.004 31.700 0.011 0.000 0.876 105 S N 3.111 118.942 115.700 0.219 0.000 2.549 105 S HA 0.214 4.683 4.470 -0.000 0.000 0.279 105 S C -1.501 173.287 174.600 0.313 0.000 1.321 105 S CA -0.809 57.551 58.200 0.266 0.000 1.054 105 S CB 0.199 63.588 63.200 0.315 0.000 0.899 105 S HN 0.380 nan 8.310 nan 0.000 0.497 106 P HA 0.163 nan 4.420 nan 0.000 0.236 106 P C 0.402 177.830 177.300 0.213 0.000 1.177 106 P CA 0.316 63.539 63.100 0.206 0.000 0.773 106 P CB -0.247 31.539 31.700 0.143 0.000 0.878 107 I N -2.962 117.731 120.570 0.204 0.000 2.957 107 I HA 0.749 4.918 4.170 -0.000 0.000 0.310 107 I C -0.331 175.696 176.117 -0.150 0.000 1.063 107 I CA -1.206 60.151 61.300 0.094 0.000 1.033 107 I CB 2.364 40.556 38.000 0.321 0.000 1.230 107 I HN -0.191 nan 8.210 nan 0.000 0.447 111 G N 0.576 109.462 108.800 0.143 0.000 2.341 111 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 111 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 111 G C -1.218 173.766 174.900 0.140 0.000 1.298 111 G CA -0.092 45.106 45.100 0.162 0.000 0.868 111 G HN 1.256 nan 8.290 nan 0.000 0.540 112 T N -2.553 112.090 114.554 0.149 0.000 2.888 112 T HA 0.699 5.048 4.350 -0.000 0.000 0.284 112 T C -0.301 174.529 174.700 0.217 0.000 1.017 112 T CA -0.637 61.560 62.100 0.162 0.000 1.022 112 T CB 1.579 70.523 68.868 0.127 0.000 1.013 112 T HN 1.059 nan 8.240 nan 0.000 0.465 113 c N 1.817 120.592 118.600 0.293 0.000 2.634 113 c HA 0.627 5.196 4.570 -0.000 0.000 0.313 113 c C -0.216 174.152 174.090 0.464 0.000 1.198 113 c CA -0.840 55.712 56.329 0.372 0.000 1.605 113 c CB 0.634 43.367 42.510 0.371 0.000 2.196 113 c HN 1.141 nan 8.230 nan 0.000 0.486 114 H N 2.271 121.500 119.070 0.265 0.000 2.620 114 H HA 0.314 4.870 4.556 -0.000 0.000 0.313 114 H C 0.090 175.417 175.328 -0.002 0.000 1.075 114 H CA 0.465 56.580 56.048 0.111 0.000 1.397 114 H CB 0.523 30.309 29.762 0.040 0.000 1.446 114 H HN 0.625 nan 8.280 nan 0.000 0.493 115 N N 6.762 124.936 118.700 -0.877 0.000 2.437 115 N HA 0.111 4.850 4.740 -0.000 0.000 0.243 115 N C -2.025 172.855 175.510 -1.049 0.000 1.041 115 N CA -2.362 49.860 53.050 -1.380 0.000 0.940 115 N CB 1.255 38.762 38.487 -1.632 0.000 1.133 115 N HN 0.500 nan 8.380 nan 0.000 0.506 116 P HA -0.063 nan 4.420 nan 0.000 0.229 116 P C 0.673 177.703 177.300 -0.450 0.000 1.160 116 P CA 0.999 63.820 63.100 -0.464 0.000 0.777 116 P CB 0.317 31.824 31.700 -0.322 0.000 0.814 117 H N 1.145 120.012 119.070 -0.337 0.000 2.333 117 H HA -0.059 4.496 4.556 -0.001 0.000 0.302 117 H C 1.285 176.499 175.328 -0.191 0.000 1.075 117 H CA 1.908 57.826 56.048 -0.218 0.000 1.348 117 H CB -0.346 29.290 29.762 -0.210 0.000 1.393 117 H HN 0.334 nan 8.280 nan 0.000 0.509 118 D N -1.273 119.041 120.400 -0.144 0.000 2.398 118 D HA 0.090 4.730 4.640 -0.000 0.000 0.210 118 D C 1.542 177.768 176.300 -0.124 0.000 1.094 118 D CA 0.569 54.508 54.000 -0.102 0.000 0.839 118 D CB 0.138 40.900 40.800 -0.065 0.000 0.963 118 D HN 0.382 nan 8.370 nan 0.000 0.506 119 G N 0.469 109.139 108.800 -0.216 0.000 2.155 119 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 119 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 119 G C 0.160 174.999 174.900 -0.102 0.000 0.983 119 G CA 0.610 45.632 45.100 -0.129 0.000 0.676 119 G HN 0.506 nan 8.290 nan 0.000 0.528 120 K N -0.075 120.190 120.400 -0.225 0.000 2.211 120 K HA 0.588 4.907 4.320 -0.000 0.000 0.237 120 K C -0.948 175.499 176.600 -0.254 0.000 1.002 120 K CA -0.955 55.203 56.287 -0.214 0.000 0.885 120 K CB 1.032 33.358 32.500 -0.291 0.000 1.136 120 K HN 0.033 nan 8.250 nan 0.000 0.448 121 D N 0.628 120.865 120.400 -0.271 0.000 2.256 121 D HA 0.318 4.958 4.640 -0.000 0.000 0.246 121 D C -1.124 174.984 176.300 -0.321 0.000 1.042 121 D CA -0.180 53.758 54.000 -0.103 0.000 0.841 121 D CB 1.114 41.925 40.800 0.019 0.000 1.223 121 D HN 0.281 nan 8.370 nan 0.000 0.470 122 Y N 0.265 120.634 120.300 0.116 0.000 2.462 122 Y HA 0.374 4.924 4.550 -0.000 0.000 0.346 122 Y C 0.176 176.141 175.900 0.109 0.000 0.976 122 Y CA -0.981 57.200 58.100 0.135 0.000 1.044 122 Y CB 1.580 40.199 38.460 0.266 0.000 1.230 122 Y HN 0.080 nan 8.280 nan 0.000 0.455 123 L N 4.847 126.187 121.223 0.194 0.000 2.360 123 L HA 0.281 4.620 4.340 -0.000 0.000 0.276 123 L C -0.692 176.204 176.870 0.043 0.000 1.121 123 L CA -0.127 54.769 54.840 0.093 0.000 0.845 123 L CB 0.132 42.220 42.059 0.049 0.000 1.143 123 L HN 0.402 nan 8.230 nan 0.000 0.452 124 I N 2.295 122.822 120.570 -0.070 0.000 2.474 124 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 124 I C 0.035 175.896 176.117 -0.426 0.000 1.005 124 I CA -0.246 60.872 61.300 -0.302 0.000 1.113 124 I CB 1.855 39.563 38.000 -0.486 0.000 1.289 124 I HN 0.452 nan 8.210 nan 0.000 0.436 125 S N 5.515 120.980 115.700 -0.392 0.000 2.498 125 S HA 0.532 5.002 4.470 -0.000 0.000 0.317 125 S C -1.095 173.322 174.600 -0.304 0.000 1.090 125 S CA -0.363 57.660 58.200 -0.295 0.000 1.089 125 S CB 0.249 63.420 63.200 -0.049 0.000 0.997 125 S HN 0.321 nan 8.310 nan 0.000 0.470 126 Y N 5.062 125.271 120.300 -0.152 0.000 2.880 126 Y HA 0.317 4.866 4.550 -0.000 0.000 0.329 126 Y C 1.108 176.934 175.900 -0.124 0.000 1.156 126 Y CA -0.723 57.330 58.100 -0.078 0.000 1.348 126 Y CB 0.122 38.538 38.460 -0.074 0.000 1.280 126 Y HN 0.579 nan 8.280 nan 0.000 0.516 127 H N 1.750 120.876 119.070 0.093 0.000 2.562 127 H HA 0.158 4.713 4.556 -0.001 0.000 0.352 127 H C -0.506 174.927 175.328 0.176 0.000 1.125 127 H CA -0.249 55.864 56.048 0.107 0.000 1.379 127 H CB 1.257 31.055 29.762 0.060 0.000 1.464 127 H HN 0.526 nan 8.280 nan 0.000 0.563 128 D N 0.983 121.587 120.400 0.340 0.000 2.332 128 D HA 0.206 4.846 4.640 -0.000 0.000 0.252 128 D C -0.171 176.266 176.300 0.228 0.000 1.050 128 D CA -0.217 53.981 54.000 0.330 0.000 0.970 128 D CB 1.405 42.481 40.800 0.460 0.000 1.141 128 D HN 0.387 nan 8.370 nan 0.000 0.485 129 c N 0.981 119.662 118.600 0.135 0.000 2.376 129 c HA 0.656 5.226 4.570 -0.000 0.000 0.335 129 c C 0.220 174.359 174.090 0.082 0.000 1.229 129 c CA -0.612 55.779 56.329 0.102 0.000 1.867 129 c CB 0.315 42.883 42.510 0.097 0.000 2.319 129 c HN 0.561 nan 8.230 nan 0.000 0.515 130 c N 0.784 119.435 118.600 0.084 0.000 2.848 130 c HA 0.883 5.452 4.570 -0.000 0.000 0.317 130 c C 1.078 175.185 174.090 0.028 0.000 1.260 130 c CA 0.446 56.824 56.329 0.083 0.000 1.656 130 c CB 0.872 43.452 42.510 0.116 0.000 2.174 130 c HN 1.286 nan 8.230 nan 0.000 0.479 131 G N 1.434 110.251 108.800 0.028 0.000 2.143 131 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.249 131 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.249 131 G C -0.400 174.464 174.900 -0.061 0.000 0.981 131 G CA 0.316 45.413 45.100 -0.005 0.000 0.665 131 G HN 0.748 nan 8.290 nan 0.000 0.528 132 K N 0.275 120.617 120.400 -0.097 0.000 2.477 132 K HA 0.591 4.910 4.320 -0.000 0.000 0.255 132 K C 0.635 177.223 176.600 -0.021 0.000 0.952 132 K CA -0.274 55.912 56.287 -0.168 0.000 0.826 132 K CB 1.725 33.910 32.500 -0.524 0.000 1.331 132 K HN 0.241 nan 8.250 nan 0.000 0.437 133 T N -1.032 113.530 114.554 0.013 0.000 2.766 133 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 133 T C 0.554 175.341 174.700 0.146 0.000 1.024 133 T CA -0.884 61.263 62.100 0.078 0.000 1.018 133 T CB 0.662 69.555 68.868 0.042 0.000 1.002 133 T HN 0.606 nan 8.240 nan 0.000 0.532 134 A N 0.083 122.964 122.820 0.102 0.000 2.566 134 A HA 0.172 4.492 4.320 -0.000 0.000 0.245 134 A C 1.848 179.282 177.584 -0.249 0.000 1.056 134 A CA -0.125 51.925 52.037 0.023 0.000 0.757 134 A CB -0.829 18.259 19.000 0.146 0.000 0.979 134 A HN 1.169 nan 8.150 nan 0.000 0.508 135 c N 2.472 120.743 118.600 -0.548 0.000 2.429 135 c HA 0.241 4.811 4.570 -0.000 0.000 0.277 135 c C 2.196 175.832 174.090 -0.756 0.000 1.262 135 c CA 1.623 57.579 56.329 -0.622 0.000 1.733 135 c CB -1.510 40.541 42.510 -0.764 0.000 2.010 135 c HN 2.155 nan 8.230 nan 0.000 0.483 136 G N 0.277 108.113 108.800 -1.607 0.000 2.176 136 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 136 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 136 G C 0.094 174.661 174.900 -0.556 0.000 0.979 136 G CA 0.451 44.861 45.100 -1.150 0.000 0.641 136 G HN 0.699 nan 8.290 nan 0.000 0.530 137 R N -1.477 118.770 120.500 -0.422 0.000 2.711 137 R HA 0.630 4.970 4.340 -0.000 0.000 0.284 137 R C 0.865 177.228 176.300 0.106 0.000 0.968 137 R CA -0.057 55.991 56.100 -0.087 0.000 0.924 137 R CB 1.320 31.557 30.300 -0.106 0.000 1.162 137 R HN 0.654 nan 8.270 nan 0.000 0.465 138 c N 1.908 120.571 118.600 0.105 0.000 4.056 138 c HA -0.140 4.429 4.570 -0.000 0.000 0.302 138 c C 0.564 174.748 174.090 0.156 0.000 1.356 138 c CA 0.422 56.812 56.329 0.101 0.000 2.074 138 c CB -2.386 40.151 42.510 0.045 0.000 1.328 138 c HN 0.794 nan 8.230 nan 0.000 0.684 139 Q N -0.155 119.774 119.800 0.214 0.000 2.313 139 Q HA 0.436 4.776 4.340 -0.000 0.000 0.266 139 Q C -0.005 175.984 176.000 -0.019 0.000 0.989 139 Q CA 0.355 56.204 55.803 0.077 0.000 0.890 139 Q CB 0.488 29.274 28.738 0.080 0.000 1.200 139 Q HN 0.804 nan 8.270 nan 0.000 0.396 140 c N 3.579 122.124 118.600 -0.093 0.000 2.707 140 c HA 0.508 5.078 4.570 -0.000 0.000 0.313 140 c C 0.009 174.027 174.090 -0.121 0.000 1.209 140 c CA -0.784 55.497 56.329 -0.081 0.000 1.635 140 c CB 1.520 43.984 42.510 -0.077 0.000 2.206 140 c HN 0.996 nan 8.230 nan 0.000 0.485 141 N N 0.791 119.436 118.700 -0.091 0.000 2.651 141 N HA 0.169 4.908 4.740 -0.000 0.000 0.277 141 N C -0.439 175.022 175.510 -0.082 0.000 1.787 141 N CA -0.020 52.965 53.050 -0.109 0.000 0.818 141 N CB 0.545 38.970 38.487 -0.103 0.000 1.316 141 N HN 0.872 nan 8.380 nan 0.000 0.503 142 T N -1.654 112.853 114.554 -0.078 0.000 2.922 142 T HA 0.414 4.763 4.350 -0.000 0.000 0.285 142 T C 0.400 175.050 174.700 -0.083 0.000 1.005 142 T CA -0.406 61.664 62.100 -0.049 0.000 1.061 142 T CB 1.811 70.675 68.868 -0.007 0.000 1.007 142 T HN 0.058 nan 8.240 nan 0.000 0.502 143 Q N 0.424 120.195 119.800 -0.049 0.000 2.055 143 Q HA 0.175 4.514 4.340 -0.000 0.000 0.226 143 Q C -0.259 175.730 176.000 -0.019 0.000 0.805 143 Q CA -0.196 55.576 55.803 -0.052 0.000 1.072 143 Q CB 0.820 29.533 28.738 -0.041 0.000 1.219 143 Q HN 0.781 nan 8.270 nan 0.000 0.451 144 T N 1.694 116.250 114.554 0.004 0.000 2.829 144 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 144 T C 0.784 175.508 174.700 0.040 0.000 0.970 144 T CA 0.274 62.395 62.100 0.035 0.000 1.168 144 T CB 0.237 69.147 68.868 0.070 0.000 0.911 144 T HN 0.336 nan 8.240 nan 0.000 0.535 145 R N 0.064 120.588 120.500 0.039 0.000 4.000 145 R HA -0.150 4.190 4.340 -0.000 0.000 0.362 145 R C 0.345 176.666 176.300 0.035 0.000 1.183 145 R CA 0.773 56.899 56.100 0.044 0.000 1.011 145 R CB -0.835 29.504 30.300 0.065 0.000 1.501 145 R HN 0.658 nan 8.270 nan 0.000 0.553 146 E N 1.648 121.856 120.200 0.013 0.000 2.354 146 E HA 0.133 4.483 4.350 -0.000 0.000 0.269 146 E C -0.231 176.376 176.600 0.013 0.000 1.036 146 E CA 0.239 56.641 56.400 0.004 0.000 0.876 146 E CB 0.625 30.305 29.700 -0.033 0.000 1.009 146 E HN 0.050 nan 8.360 nan 0.000 0.416 147 R N 3.383 123.891 120.500 0.014 0.000 2.867 147 R HA 0.519 4.859 4.340 -0.000 0.000 0.268 147 R C -2.300 173.913 176.300 -0.144 0.000 1.014 147 R CA -2.237 53.828 56.100 -0.059 0.000 0.946 147 R CB 0.806 31.066 30.300 -0.067 0.000 1.208 147 R HN 0.409 nan 8.270 nan 0.000 0.477 148 P HA 0.101 nan 4.420 nan 0.000 0.277 148 P C 0.777 177.508 177.300 -0.948 0.000 1.276 148 P CA -0.138 62.532 63.100 -0.717 0.000 0.788 148 P CB 0.344 31.627 31.700 -0.696 0.000 1.114 149 G N -0.536 107.660 108.800 -1.007 0.000 2.535 149 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.218 149 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.218 149 G C 0.871 175.711 174.900 -0.100 0.000 1.122 149 G CA 0.527 45.363 45.100 -0.440 0.000 0.769 149 G HN 0.632 nan 8.290 nan 0.000 0.549 150 Y N -0.335 119.933 120.300 -0.054 0.000 2.583 150 Y HA 0.345 4.895 4.550 -0.000 0.000 0.293 150 Y C 0.838 176.767 175.900 0.048 0.000 1.157 150 Y CA -0.401 57.694 58.100 -0.008 0.000 1.315 150 Y CB -0.104 38.342 38.460 -0.024 0.000 1.021 150 Y HN 0.209 nan 8.280 nan 0.000 0.536 151 E N 0.344 120.489 120.200 -0.090 0.000 2.969 151 E HA 0.113 4.463 4.350 -0.000 0.000 0.213 151 E C -0.136 176.535 176.600 0.118 0.000 1.107 151 E CA -0.464 55.976 56.400 0.067 0.000 1.007 151 E CB -0.116 29.595 29.700 0.018 0.000 1.326 151 E HN 0.272 nan 8.360 nan 0.000 0.432 152 F N 0.409 120.346 119.950 -0.021 0.000 2.134 152 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 152 F C 1.118 176.899 175.800 -0.031 0.000 1.097 152 F CA 1.312 59.250 58.000 -0.103 0.000 1.264 152 F CB 0.091 38.928 39.000 -0.272 0.000 1.001 152 F HN 0.322 nan 8.300 nan 0.000 0.479 153 F N -0.492 119.588 119.950 0.216 0.000 2.811 153 F HA 0.083 4.610 4.527 -0.000 0.000 0.301 153 F C 1.486 177.264 175.800 -0.035 0.000 1.151 153 F CA 0.315 58.319 58.000 0.006 0.000 1.412 153 F CB -0.363 38.610 39.000 -0.045 0.000 1.113 153 F HN -0.107 nan 8.300 nan 0.000 0.579 154 L N -1.106 120.199 121.223 0.137 0.000 2.667 154 L HA 0.114 4.454 4.340 -0.000 0.000 0.232 154 L C 0.405 177.329 176.870 0.090 0.000 1.138 154 L CA 0.096 54.993 54.840 0.094 0.000 0.921 154 L CB -0.174 41.934 42.059 0.082 0.000 1.180 154 L HN 0.164 nan 8.230 nan 0.000 0.487 155 H N 1.074 120.121 119.070 -0.039 0.000 2.459 155 H HA 0.162 4.718 4.556 -0.000 0.000 0.332 155 H C -0.069 175.253 175.328 -0.010 0.000 1.094 155 H CA -0.389 55.610 56.048 -0.082 0.000 1.224 155 H CB 1.443 31.105 29.762 -0.166 0.000 1.449 155 H HN 0.137 nan 8.280 nan 0.000 0.484 156 N N 2.902 121.353 118.700 -0.415 0.000 2.200 156 N HA -0.031 4.709 4.740 -0.000 0.000 0.224 156 N C -0.658 174.536 175.510 -0.526 0.000 1.179 156 N CA -0.331 52.510 53.050 -0.348 0.000 0.877 156 N CB 0.393 38.728 38.487 -0.255 0.000 1.072 156 N HN 0.456 nan 8.380 nan 0.000 0.519 157 D N 0.477 120.339 120.400 -0.897 0.000 2.325 157 D HA 0.068 4.707 4.640 -0.000 0.000 0.225 157 D C 0.482 176.477 176.300 -0.508 0.000 1.096 157 D CA 0.134 53.781 54.000 -0.588 0.000 0.844 157 D CB 0.838 41.426 40.800 -0.353 0.000 0.925 157 D HN 0.339 nan 8.370 nan 0.000 0.513 158 V N -1.580 117.952 119.914 -0.636 0.000 3.019 158 V HA 0.506 4.626 4.120 -0.000 0.000 0.317 158 V C -0.036 175.658 176.094 -0.667 0.000 1.094 158 V CA -1.297 60.654 62.300 -0.582 0.000 1.000 158 V CB 1.989 33.418 31.823 -0.656 0.000 1.060 158 V HN -0.226 nan 8.190 nan 0.000 0.443 159 N N 1.432 119.808 118.700 -0.539 0.000 2.415 159 N HA 0.240 4.979 4.740 -0.000 0.000 0.246 159 N C -0.049 175.223 175.510 -0.397 0.000 1.078 159 N CA -0.336 52.478 53.050 -0.392 0.000 0.942 159 N CB 0.355 38.716 38.487 -0.210 0.000 1.140 159 N HN 0.876 nan 8.380 nan 0.000 0.501 160 W N 2.179 123.441 121.300 -0.063 0.000 3.077 160 W HA 0.087 4.747 4.660 -0.000 0.000 0.245 160 W C 1.305 177.875 176.519 0.085 0.000 1.316 160 W CA -0.406 56.936 57.345 -0.005 0.000 1.537 160 W CB 0.187 29.630 29.460 -0.029 0.000 1.131 160 W HN 0.563 nan 8.180 nan 0.000 0.695 161 c N 1.060 119.812 118.600 0.253 0.000 2.573 161 c HA -0.062 4.507 4.570 -0.000 0.000 0.273 161 c C 2.646 176.823 174.090 0.146 0.000 1.346 161 c CA 0.317 56.781 56.329 0.224 0.000 1.702 161 c CB -1.840 40.813 42.510 0.239 0.000 1.751 161 c HN 0.506 nan 8.230 nan 0.000 0.583 162 M N 0.114 119.764 119.600 0.083 0.000 2.346 162 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 162 M C 1.585 177.934 176.300 0.081 0.000 1.064 162 M CA 2.282 57.604 55.300 0.036 0.000 1.083 162 M CB -0.356 32.213 32.600 -0.052 0.000 1.399 162 M HN 0.213 nan 8.290 nan 0.000 0.435 163 A N 0.333 123.233 122.820 0.133 0.000 2.470 163 A HA 0.327 4.647 4.320 -0.000 0.000 0.251 163 A C 0.221 177.877 177.584 0.119 0.000 1.245 163 A CA -0.606 51.509 52.037 0.130 0.000 0.932 163 A CB -0.229 18.874 19.000 0.171 0.000 1.037 163 A HN 0.543 nan 8.150 nan 0.000 0.522 164 N N 0.149 118.921 118.700 0.120 0.000 2.399 164 N HA 0.001 4.741 4.740 -0.000 0.000 0.250 164 N C 0.791 176.347 175.510 0.077 0.000 1.272 164 N CA 0.046 53.158 53.050 0.103 0.000 0.928 164 N CB 0.701 39.255 38.487 0.112 0.000 1.158 164 N HN 0.481 nan 8.380 nan 0.000 0.463 165 E N 0.568 120.806 120.200 0.063 0.000 2.130 165 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 165 E C 0.057 176.684 176.600 0.044 0.000 0.998 165 E CA 1.077 57.505 56.400 0.048 0.000 0.806 165 E CB 0.213 29.936 29.700 0.038 0.000 0.738 165 E HN 0.412 nan 8.360 nan 0.000 0.459 166 N N -0.568 118.161 118.700 0.048 0.000 2.399 166 N HA 0.033 4.773 4.740 -0.000 0.000 0.284 166 N C -0.287 175.262 175.510 0.066 0.000 1.025 166 N CA 0.043 53.121 53.050 0.047 0.000 0.885 166 N CB 1.774 40.281 38.487 0.033 0.000 1.339 166 N HN -0.010 nan 8.380 nan 0.000 0.487 167 S N 0.951 116.693 115.700 0.070 0.000 2.593 167 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 167 S C 0.509 175.179 174.600 0.116 0.000 0.966 167 S CA -0.179 58.075 58.200 0.090 0.000 0.914 167 S CB -0.303 62.938 63.200 0.067 0.000 0.776 167 S HN 0.477 nan 8.310 nan 0.000 0.523 168 T N 3.750 118.367 114.554 0.104 0.000 2.888 168 T HA 0.226 4.576 4.350 -0.000 0.000 0.301 168 T C -0.534 174.277 174.700 0.186 0.000 1.001 168 T CA -0.137 62.041 62.100 0.131 0.000 1.147 168 T CB -0.086 68.834 68.868 0.086 0.000 0.931 168 T HN 0.378 nan 8.240 nan 0.000 0.541 169 F N 3.697 123.706 119.950 0.097 0.000 2.424 169 F HA 0.339 4.865 4.527 -0.001 0.000 0.356 169 F C 0.929 176.852 175.800 0.206 0.000 1.110 169 F CA -0.685 57.393 58.000 0.129 0.000 1.161 169 F CB 0.740 39.793 39.000 0.088 0.000 1.115 169 F HN 0.726 nan 8.300 nan 0.000 0.507 170 H N 5.051 123.721 119.070 -0.667 0.000 2.393 170 H HA 0.276 4.832 4.556 -0.001 0.000 0.307 170 H C -0.046 174.891 175.328 -0.652 0.000 1.038 170 H CA 1.141 56.889 56.048 -0.499 0.000 1.351 170 H CB 0.425 30.041 29.762 -0.244 0.000 1.464 170 H HN 0.703 nan 8.280 nan 0.000 0.575 171 c N -1.490 116.587 118.600 -0.871 0.000 3.295 171 c HA 0.753 5.323 4.570 -0.000 0.000 0.341 171 c C -0.964 173.016 174.090 -0.183 0.000 1.418 171 c CA -0.564 55.467 56.329 -0.496 0.000 1.240 171 c CB 1.452 43.764 42.510 -0.330 0.000 1.562 171 c HN 0.412 nan 8.230 nan 0.000 0.457 172 T N 1.784 116.390 114.554 0.087 0.000 2.861 172 T HA 0.751 5.100 4.350 -0.000 0.000 0.287 172 T C -0.064 174.708 174.700 0.121 0.000 1.003 172 T CA -0.157 62.064 62.100 0.201 0.000 0.977 172 T CB 1.599 70.633 68.868 0.278 0.000 0.996 172 T HN 1.191 nan 8.240 nan 0.000 0.448 173 T N -0.510 114.139 114.554 0.158 0.000 2.945 173 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 173 T C -0.347 174.460 174.700 0.179 0.000 1.025 173 T CA -0.866 61.316 62.100 0.136 0.000 1.039 173 T CB 1.305 70.239 68.868 0.111 0.000 1.068 173 T HN 0.351 nan 8.240 nan 0.000 0.497 174 S N 1.277 117.067 115.700 0.151 0.000 2.718 174 S HA 0.524 4.994 4.470 -0.000 0.000 0.294 174 S C -0.617 173.962 174.600 -0.035 0.000 1.157 174 S CA -0.746 57.509 58.200 0.092 0.000 1.121 174 S CB 0.874 64.243 63.200 0.282 0.000 1.015 174 S HN 0.708 nan 8.310 nan 0.000 0.479 175 V N 4.205 124.064 119.914 -0.091 0.000 2.398 175 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 175 V C 0.052 176.075 176.094 -0.120 0.000 1.026 175 V CA -0.798 61.460 62.300 -0.070 0.000 0.868 175 V CB 1.527 33.348 31.823 -0.003 0.000 0.982 175 V HN 0.813 nan 8.190 nan 0.000 0.443 176 L N 5.298 126.459 121.223 -0.103 0.000 2.369 176 L HA 0.239 4.579 4.340 -0.000 0.000 0.279 176 L C 0.836 177.700 176.870 -0.010 0.000 1.108 176 L CA 0.230 55.028 54.840 -0.070 0.000 0.852 176 L CB 1.209 43.221 42.059 -0.077 0.000 1.169 176 L HN 0.570 nan 8.230 nan 0.000 0.452 177 V N 4.747 124.671 119.914 0.017 0.000 2.374 177 V HA 0.391 4.510 4.120 -0.000 0.000 0.241 177 V C 1.041 177.178 176.094 0.071 0.000 1.034 177 V CA 1.035 63.353 62.300 0.029 0.000 1.037 177 V CB 0.027 31.857 31.823 0.012 0.000 0.682 177 V HN 0.962 nan 8.190 nan 0.000 0.463 178 G N -1.666 107.214 108.800 0.132 0.000 2.342 178 G HA2 0.419 4.378 3.960 -0.000 0.000 0.297 178 G HA3 0.419 4.378 3.960 -0.000 0.000 0.297 178 G C -1.330 173.684 174.900 0.191 0.000 1.313 178 G CA -0.799 44.399 45.100 0.163 0.000 0.830 178 G HN 0.089 nan 8.290 nan 0.000 0.506 179 L N 0.000 121.251 121.223 0.046 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.701 54.840 -0.231 0.000 0.813 179 L CB 0.000 41.920 42.059 -0.231 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502