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 2iuq_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 0.000 174.714 174.600 0.191 0.000 1.055 61 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 61 S CB 0.000 63.114 63.200 -0.144 0.000 0.593 62 L N 1.629 122.900 121.223 0.080 0.000 2.607 62 L HA 0.354 4.693 4.340 -0.000 0.000 0.228 62 L C -0.326 176.579 176.870 0.058 0.000 1.123 62 L CA 0.142 55.023 54.840 0.069 0.000 0.890 62 L CB 0.172 42.208 42.059 -0.039 0.000 1.103 62 L HN 0.241 nan 8.230 nan 0.000 0.468 63 N N 0.606 119.346 118.700 0.067 0.000 2.762 63 N HA 0.186 4.926 4.740 -0.000 0.000 0.252 63 N C -1.975 173.559 175.510 0.040 0.000 1.269 63 N CA -0.886 52.186 53.050 0.036 0.000 0.799 63 N CB 1.417 39.912 38.487 0.013 0.000 1.173 63 N HN -0.096 nan 8.380 nan 0.000 0.516 64 P HA -0.086 nan 4.420 nan 0.000 0.220 64 P C 0.455 177.730 177.300 -0.042 0.000 1.148 64 P CA 1.053 64.154 63.100 0.001 0.000 0.803 64 P CB 0.587 32.276 31.700 -0.019 0.000 0.782 65 D N -0.401 119.985 120.400 -0.023 0.000 2.264 65 D HA -0.044 4.595 4.640 -0.000 0.000 0.208 65 D C 1.865 178.150 176.300 -0.024 0.000 0.966 65 D CA 0.806 54.791 54.000 -0.026 0.000 0.864 65 D CB -0.408 40.382 40.800 -0.017 0.000 0.933 65 D HN 0.273 nan 8.370 nan 0.000 0.499 66 L N -0.418 120.795 121.223 -0.018 0.000 2.529 66 L HA 0.270 4.610 4.340 -0.000 0.000 0.223 66 L C 1.270 178.126 176.870 -0.023 0.000 1.113 66 L CA -0.230 54.600 54.840 -0.017 0.000 0.861 66 L CB -0.082 41.971 42.059 -0.011 0.000 1.012 66 L HN -0.120 nan 8.230 nan 0.000 0.461 67 A N 0.248 123.050 122.820 -0.031 0.000 2.249 67 A HA 0.173 4.492 4.320 -0.000 0.000 0.281 67 A C 0.007 177.560 177.584 -0.053 0.000 1.127 67 A CA -0.354 51.660 52.037 -0.039 0.000 0.833 67 A CB -0.032 18.941 19.000 -0.044 0.000 1.140 67 A HN 0.275 nan 8.150 nan 0.000 0.502 68 N N -0.969 117.701 118.700 -0.049 0.000 2.497 68 N HA 0.371 5.110 4.740 -0.000 0.000 0.268 68 N C 1.313 176.776 175.510 -0.078 0.000 1.171 68 N CA 0.726 53.748 53.050 -0.046 0.000 0.948 68 N CB 0.791 39.265 38.487 -0.022 0.000 1.069 68 N HN 0.716 nan 8.380 nan 0.000 0.460 69 E N 2.156 122.319 120.200 -0.061 0.000 2.085 69 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 69 E C 1.724 178.282 176.600 -0.070 0.000 0.994 69 E CA 2.193 58.552 56.400 -0.068 0.000 0.801 69 E CB -1.759 27.915 29.700 -0.044 0.000 0.743 69 E HN 0.865 nan 8.360 nan 0.000 0.453 70 D N -0.025 120.349 120.400 -0.043 0.000 2.218 70 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 70 D C 1.928 178.210 176.300 -0.029 0.000 0.976 70 D CA 1.360 55.345 54.000 -0.025 0.000 0.853 70 D CB -0.400 40.397 40.800 -0.006 0.000 0.939 70 D HN 0.681 nan 8.370 nan 0.000 0.481 71 E N -0.258 119.907 120.200 -0.059 0.000 2.046 71 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 71 E C 2.423 178.879 176.600 -0.239 0.000 0.982 71 E CA 1.536 57.900 56.400 -0.061 0.000 0.800 71 E CB 0.126 29.809 29.700 -0.028 0.000 0.756 71 E HN 0.516 nan 8.360 nan 0.000 0.449 72 V N -0.401 119.241 119.914 -0.453 0.000 2.809 72 V HA -0.034 4.086 4.120 -0.000 0.000 0.256 72 V C 1.098 177.098 176.094 -0.156 0.000 1.080 72 V CA 1.420 63.280 62.300 -0.733 0.000 1.102 72 V CB -0.388 31.066 31.823 -0.615 0.000 0.705 72 V HN 0.132 nan 8.190 nan 0.000 0.475 73 N N 1.095 119.750 118.700 -0.075 0.000 2.383 73 N HA 0.136 4.876 4.740 -0.000 0.000 0.192 73 N C 0.650 176.192 175.510 0.054 0.000 1.141 73 N CA 0.753 53.806 53.050 0.005 0.000 0.851 73 N CB 0.261 38.739 38.487 -0.015 0.000 0.976 73 N HN 0.605 nan 8.380 nan 0.000 0.465 74 S N -0.732 115.027 115.700 0.099 0.000 2.541 74 S HA 0.173 4.642 4.470 -0.000 0.000 0.283 74 S C 1.423 176.162 174.600 0.232 0.000 1.196 74 S CA -0.679 57.602 58.200 0.137 0.000 1.062 74 S CB 0.732 64.011 63.200 0.132 0.000 1.009 74 S HN 0.294 nan 8.310 nan 0.000 0.502 75 c N 2.762 121.455 118.600 0.155 0.000 2.419 75 c HA -0.015 4.555 4.570 -0.000 0.000 0.283 75 c C 1.815 176.025 174.090 0.200 0.000 1.373 75 c CA 0.380 56.802 56.329 0.155 0.000 1.781 75 c CB -1.150 41.404 42.510 0.073 0.000 1.886 75 c HN 0.813 nan 8.230 nan 0.000 0.520 76 D N -1.304 119.212 120.400 0.192 0.000 2.349 76 D HA 0.018 4.658 4.640 -0.000 0.000 0.215 76 D C 0.526 176.963 176.300 0.228 0.000 1.016 76 D CA 0.048 54.154 54.000 0.178 0.000 0.870 76 D CB -0.231 40.655 40.800 0.143 0.000 0.917 76 D HN 0.633 nan 8.370 nan 0.000 0.524 77 Y N 2.125 122.489 120.300 0.107 0.000 2.712 77 Y HA -0.168 4.382 4.550 -0.000 0.000 0.333 77 Y C 1.828 177.690 175.900 -0.064 0.000 1.225 77 Y CA -0.636 57.466 58.100 0.003 0.000 1.499 77 Y CB 0.563 38.917 38.460 -0.177 0.000 1.288 77 Y HN 0.091 nan 8.280 nan 0.000 0.575 78 W N 6.631 127.633 121.300 -0.497 0.000 2.342 78 W HA -0.230 4.430 4.660 0.000 0.000 0.297 78 W C 1.198 177.545 176.519 -0.287 0.000 1.213 78 W CA 1.488 58.639 57.345 -0.323 0.000 1.251 78 W CB -0.569 28.707 29.460 -0.306 0.000 1.136 78 W HN 0.680 nan 8.180 nan 0.000 0.526 79 R N 0.090 119.690 120.500 -1.501 0.000 2.313 79 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 79 R C 0.818 176.940 176.300 -0.297 0.000 0.958 79 R CA 0.873 56.273 56.100 -1.166 0.000 1.047 79 R CB -0.966 28.375 30.300 -1.598 0.000 0.955 79 R HN 0.085 nan 8.270 nan 0.000 0.481 80 H N 0.555 119.575 119.070 -0.084 0.000 2.568 80 H HA 0.097 4.653 4.556 -0.000 0.000 0.302 80 H C 1.306 176.665 175.328 0.052 0.000 1.065 80 H CA -0.744 55.364 56.048 0.101 0.000 1.140 80 H CB 0.078 29.900 29.762 0.100 0.000 1.474 80 H HN 0.456 nan 8.280 nan 0.000 0.545 81 c N -0.956 117.757 118.600 0.189 0.000 2.472 81 c HA 0.434 5.004 4.570 -0.000 0.000 0.278 81 c C 1.790 175.893 174.090 0.021 0.000 1.447 81 c CA 0.370 56.770 56.329 0.118 0.000 1.773 81 c CB -0.796 41.806 42.510 0.155 0.000 1.793 81 c HN 0.472 nan 8.230 nan 0.000 0.544 82 A N 0.211 122.960 122.820 -0.118 0.000 2.610 82 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 82 A C -0.009 177.126 177.584 -0.749 0.000 1.001 82 A CA -0.059 51.770 52.037 -0.346 0.000 1.004 82 A CB -0.122 18.763 19.000 -0.191 0.000 1.220 82 A HN 0.319 nan 8.150 nan 0.000 0.507 83 V N 1.539 121.097 119.914 -0.594 0.000 2.508 83 V HA 0.241 4.360 4.120 -0.000 0.000 0.281 83 V C -0.379 175.534 176.094 -0.302 0.000 1.041 83 V CA 0.014 62.024 62.300 -0.482 0.000 1.016 83 V CB 1.218 32.889 31.823 -0.253 0.000 0.984 83 V HN 0.497 nan 8.190 nan 0.000 0.478 84 D N 3.751 123.975 120.400 -0.293 0.000 2.446 84 D HA 0.637 5.277 4.640 -0.000 0.000 0.251 84 D C 0.076 176.198 176.300 -0.296 0.000 1.137 84 D CA 0.598 54.435 54.000 -0.272 0.000 0.890 84 D CB 0.977 41.607 40.800 -0.282 0.000 1.071 84 D HN 0.812 nan 8.370 nan 0.000 0.528 85 G N 1.404 110.030 108.800 -0.291 0.000 2.345 85 G HA2 0.185 4.144 3.960 -0.000 0.000 0.285 85 G HA3 0.185 4.144 3.960 -0.000 0.000 0.285 85 G C -1.477 173.242 174.900 -0.303 0.000 1.297 85 G CA -0.993 43.935 45.100 -0.287 0.000 0.875 85 G HN 0.178 nan 8.290 nan 0.000 0.506 86 F N 0.830 120.880 119.950 0.166 0.000 2.408 86 F HA 0.573 5.100 4.527 -0.000 0.000 0.344 86 F C 1.008 176.762 175.800 -0.077 0.000 1.112 86 F CA -0.794 57.198 58.000 -0.013 0.000 1.096 86 F CB 1.461 40.401 39.000 -0.099 0.000 1.129 86 F HN 0.158 nan 8.300 nan 0.000 0.486 87 L N 3.272 124.524 121.223 0.048 0.000 2.477 87 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 87 L C 0.837 177.686 176.870 -0.035 0.000 1.157 87 L CA -0.411 54.392 54.840 -0.062 0.000 0.889 87 L CB 0.470 42.442 42.059 -0.145 0.000 1.158 87 L HN 0.937 nan 8.230 nan 0.000 0.473 88 c N 0.483 119.065 118.600 -0.029 0.000 2.419 88 c HA -0.145 4.425 4.570 -0.000 0.000 0.281 88 c C 2.765 176.840 174.090 -0.024 0.000 1.336 88 c CA 1.146 57.455 56.329 -0.035 0.000 1.770 88 c CB -0.956 41.556 42.510 0.003 0.000 1.929 88 c HN 1.036 nan 8.230 nan 0.000 0.509 89 S N -1.154 114.537 115.700 -0.014 0.000 2.507 89 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 89 S C 1.191 175.777 174.600 -0.024 0.000 0.988 89 S CA 1.379 59.571 58.200 -0.013 0.000 0.944 89 S CB -0.708 62.489 63.200 -0.005 0.000 0.762 89 S HN 0.708 nan 8.310 nan 0.000 0.526 90 c N 0.269 118.850 118.600 -0.032 0.000 2.791 90 c HA 0.424 4.994 4.570 -0.000 0.000 0.270 90 c C 1.406 175.464 174.090 -0.053 0.000 1.257 90 c CA -0.671 55.637 56.329 -0.036 0.000 1.699 90 c CB -1.554 40.939 42.510 -0.028 0.000 1.904 90 c HN 0.687 nan 8.230 nan 0.000 0.603 91 c N 0.569 119.134 118.600 -0.058 0.000 2.976 91 c HA 0.497 5.067 4.570 -0.000 0.000 0.274 91 c C 1.795 175.883 174.090 -0.004 0.000 1.487 91 c CA 0.371 56.656 56.329 -0.074 0.000 1.789 91 c CB -1.324 41.076 42.510 -0.183 0.000 2.771 91 c HN 0.760 nan 8.230 nan 0.000 0.551 92 G N 0.850 109.646 108.800 -0.007 0.000 2.157 92 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.248 92 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.248 92 G C 0.359 175.264 174.900 0.009 0.000 0.979 92 G CA 0.237 45.340 45.100 0.004 0.000 0.650 92 G HN 0.798 nan 8.290 nan 0.000 0.529 93 G N -1.168 107.637 108.800 0.008 0.000 2.990 93 G HA2 0.928 4.888 3.960 -0.000 0.000 0.208 93 G HA3 0.928 4.888 3.960 -0.000 0.000 0.208 93 G C 0.195 175.095 174.900 -0.000 0.000 1.334 93 G CA 0.885 45.990 45.100 0.009 0.000 1.024 93 G HN 1.433 nan 8.290 nan 0.000 0.574 94 T N -4.989 109.566 114.554 0.003 0.000 2.742 94 T HA 0.438 4.787 4.350 -0.000 0.000 0.282 94 T C 1.220 175.929 174.700 0.017 0.000 1.025 94 T CA 0.456 62.556 62.100 0.001 0.000 1.020 94 T CB 1.059 69.923 68.868 -0.006 0.000 1.317 94 T HN 0.229 nan 8.240 nan 0.000 0.538 95 T N 1.341 115.910 114.554 0.024 0.000 2.822 95 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 95 T C 1.561 176.288 174.700 0.045 0.000 1.064 95 T CA 2.109 64.246 62.100 0.061 0.000 1.131 95 T CB -0.668 68.236 68.868 0.061 0.000 0.858 95 T HN 0.966 nan 8.240 nan 0.000 0.483 96 T N -0.498 114.065 114.554 0.016 0.000 3.170 96 T HA 0.296 4.645 4.350 -0.000 0.000 0.288 96 T C 0.241 174.935 174.700 -0.010 0.000 0.992 96 T CA -0.415 61.684 62.100 -0.002 0.000 0.909 96 T CB 0.197 69.055 68.868 -0.016 0.000 1.133 96 T HN 0.387 nan 8.240 nan 0.000 0.530 97 T N -0.599 113.956 114.554 0.002 0.000 2.916 97 T HA 0.578 4.928 4.350 -0.000 0.000 0.298 97 T C -0.113 174.596 174.700 0.014 0.000 1.031 97 T CA -0.678 61.422 62.100 -0.000 0.000 0.993 97 T CB 0.766 69.632 68.868 -0.004 0.000 1.045 97 T HN 0.222 nan 8.240 nan 0.000 0.454 98 c N 4.377 122.988 118.600 0.018 0.000 2.644 98 c HA 0.421 4.991 4.570 -0.000 0.000 0.417 98 c C -1.710 172.401 174.090 0.035 0.000 1.304 98 c CA -0.549 55.803 56.329 0.039 0.000 2.035 98 c CB -0.365 42.169 42.510 0.039 0.000 2.673 98 c HN 0.713 nan 8.230 nan 0.000 0.602 99 P HA 0.137 nan 4.420 nan 0.000 0.268 99 P C -2.501 174.805 177.300 0.008 0.000 1.208 99 P CA -0.644 62.487 63.100 0.052 0.000 0.777 99 P CB -0.320 31.464 31.700 0.141 0.000 0.875 100 P HA 0.024 nan 4.420 nan 0.000 0.262 100 P C 0.931 178.195 177.300 -0.060 0.000 1.182 100 P CA 1.513 64.596 63.100 -0.029 0.000 0.761 100 P CB -0.078 31.607 31.700 -0.026 0.000 0.795 101 G N 1.731 110.498 108.800 -0.055 0.000 2.159 101 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.256 101 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.256 101 G C 0.163 175.004 174.900 -0.098 0.000 0.977 101 G CA 0.267 45.322 45.100 -0.073 0.000 0.652 101 G HN 0.826 nan 8.290 nan 0.000 0.531 102 S N -0.851 114.798 115.700 -0.085 0.000 2.568 102 S HA 0.826 5.296 4.470 -0.000 0.000 0.302 102 S C -0.444 174.152 174.600 -0.006 0.000 1.082 102 S CA 0.070 58.230 58.200 -0.068 0.000 1.009 102 S CB 2.670 65.822 63.200 -0.081 0.000 1.069 102 S HN 0.554 nan 8.310 nan 0.000 0.500 103 T N 3.731 118.296 114.554 0.018 0.000 2.807 103 T HA 0.563 4.913 4.350 -0.000 0.000 0.279 103 T C -2.850 171.888 174.700 0.064 0.000 0.993 103 T CA -1.332 60.788 62.100 0.033 0.000 0.970 103 T CB 1.422 70.311 68.868 0.036 0.000 0.950 103 T HN 0.452 nan 8.240 nan 0.000 0.441 104 P HA 0.111 nan 4.420 nan 0.000 0.266 104 P C -0.162 177.217 177.300 0.131 0.000 1.195 104 P CA -0.360 62.787 63.100 0.078 0.000 0.768 104 P CB 0.277 31.979 31.700 0.003 0.000 0.838 105 S N 3.703 119.534 115.700 0.217 0.000 2.548 105 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 105 S C -1.535 173.254 174.600 0.315 0.000 1.315 105 S CA -0.875 57.484 58.200 0.264 0.000 1.050 105 S CB 0.347 63.738 63.200 0.318 0.000 0.918 105 S HN 0.361 nan 8.310 nan 0.000 0.497 106 P HA 0.143 nan 4.420 nan 0.000 0.231 106 P C 0.469 177.905 177.300 0.227 0.000 1.168 106 P CA 0.373 63.598 63.100 0.207 0.000 0.779 106 P CB -0.253 31.531 31.700 0.141 0.000 0.844 107 I N -2.891 117.811 120.570 0.219 0.000 2.910 107 I HA 0.738 4.907 4.170 -0.000 0.000 0.310 107 I C -0.224 175.810 176.117 -0.137 0.000 1.043 107 I CA -1.178 60.187 61.300 0.108 0.000 1.053 107 I CB 2.275 40.471 38.000 0.328 0.000 1.242 107 I HN -0.185 nan 8.210 nan 0.000 0.452 111 G N 2.437 111.375 108.800 0.229 0.000 2.473 111 G HA2 0.733 4.693 3.960 -0.000 0.000 0.321 111 G HA3 0.733 4.693 3.960 -0.000 0.000 0.321 111 G C -1.088 173.910 174.900 0.162 0.000 1.200 111 G CA -0.772 44.489 45.100 0.268 0.000 0.963 111 G HN 0.629 nan 8.290 nan 0.000 0.483 112 T N 0.355 115.000 114.554 0.152 0.000 2.758 112 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 112 T C -0.550 174.267 174.700 0.195 0.000 0.981 112 T CA -0.138 62.051 62.100 0.149 0.000 0.965 112 T CB 0.548 69.480 68.868 0.107 0.000 0.927 112 T HN 0.560 nan 8.240 nan 0.000 0.448 113 c N 2.808 121.570 118.600 0.271 0.000 2.507 113 c HA 0.513 5.082 4.570 -0.000 0.000 0.319 113 c C 0.066 174.421 174.090 0.442 0.000 1.208 113 c CA -0.999 55.543 56.329 0.356 0.000 1.619 113 c CB 0.507 43.241 42.510 0.372 0.000 2.230 113 c HN 0.985 nan 8.230 nan 0.000 0.492 114 H N 2.336 121.554 119.070 0.246 0.000 2.562 114 H HA 0.346 4.902 4.556 -0.001 0.000 0.314 114 H C 0.020 175.325 175.328 -0.039 0.000 1.079 114 H CA 0.412 56.512 56.048 0.087 0.000 1.349 114 H CB 0.545 30.319 29.762 0.018 0.000 1.432 114 H HN 0.639 nan 8.280 nan 0.000 0.479 115 N N 6.578 124.740 118.700 -0.897 0.000 2.439 115 N HA 0.136 4.876 4.740 -0.000 0.000 0.249 115 N C -2.060 172.792 175.510 -1.096 0.000 1.003 115 N CA -2.415 49.784 53.050 -1.418 0.000 0.942 115 N CB 1.375 38.864 38.487 -1.663 0.000 1.115 115 N HN 0.466 nan 8.380 nan 0.000 0.505 116 P HA -0.053 nan 4.420 nan 0.000 0.231 116 P C 0.622 177.629 177.300 -0.489 0.000 1.168 116 P CA 1.024 63.797 63.100 -0.545 0.000 0.779 116 P CB 0.304 31.757 31.700 -0.411 0.000 0.844 117 H N 0.882 119.748 119.070 -0.339 0.000 2.403 117 H HA -0.043 4.513 4.556 -0.001 0.000 0.298 117 H C 1.223 176.439 175.328 -0.188 0.000 1.059 117 H CA 1.816 57.736 56.048 -0.213 0.000 1.363 117 H CB -0.243 29.402 29.762 -0.195 0.000 1.410 117 H HN 0.350 nan 8.280 nan 0.000 0.528 118 D N -1.645 118.663 120.400 -0.153 0.000 2.469 118 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 118 D C 1.568 177.787 176.300 -0.135 0.000 1.135 118 D CA 0.590 54.526 54.000 -0.107 0.000 0.834 118 D CB 0.242 41.004 40.800 -0.063 0.000 1.009 118 D HN 0.330 nan 8.370 nan 0.000 0.507 119 G N 0.568 109.220 108.800 -0.248 0.000 2.148 119 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.254 119 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.254 119 G C 0.106 174.943 174.900 -0.106 0.000 0.981 119 G CA 0.502 45.509 45.100 -0.154 0.000 0.670 119 G HN 0.497 nan 8.290 nan 0.000 0.528 120 K N 0.289 120.551 120.400 -0.229 0.000 2.185 120 K HA 0.554 4.874 4.320 -0.000 0.000 0.240 120 K C -0.794 175.650 176.600 -0.260 0.000 0.983 120 K CA -0.902 55.250 56.287 -0.224 0.000 0.873 120 K CB 1.109 33.417 32.500 -0.321 0.000 1.118 120 K HN 0.082 nan 8.250 nan 0.000 0.441 121 D N 1.019 121.271 120.400 -0.247 0.000 2.192 121 D HA 0.275 4.915 4.640 -0.000 0.000 0.246 121 D C -0.920 175.200 176.300 -0.301 0.000 1.042 121 D CA -0.111 53.832 54.000 -0.094 0.000 0.847 121 D CB 1.087 41.901 40.800 0.025 0.000 1.186 121 D HN 0.295 nan 8.370 nan 0.000 0.461 122 Y N 0.226 120.605 120.300 0.132 0.000 2.499 122 Y HA 0.358 4.908 4.550 -0.000 0.000 0.347 122 Y C 0.188 176.160 175.900 0.120 0.000 0.987 122 Y CA -0.975 57.213 58.100 0.146 0.000 1.044 122 Y CB 1.646 40.267 38.460 0.268 0.000 1.245 122 Y HN 0.092 nan 8.280 nan 0.000 0.461 123 L N 4.676 126.021 121.223 0.204 0.000 2.319 123 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 123 L C -0.793 176.107 176.870 0.050 0.000 1.099 123 L CA -0.194 54.707 54.840 0.102 0.000 0.828 123 L CB 0.253 42.343 42.059 0.052 0.000 1.150 123 L HN 0.402 nan 8.230 nan 0.000 0.442 124 I N 2.492 123.030 120.570 -0.054 0.000 2.406 124 I HA 0.230 4.399 4.170 -0.000 0.000 0.290 124 I C 0.116 175.965 176.117 -0.446 0.000 0.999 124 I CA -0.206 60.928 61.300 -0.277 0.000 1.124 124 I CB 1.665 39.418 38.000 -0.412 0.000 1.289 124 I HN 0.441 nan 8.210 nan 0.000 0.441 125 S N 6.203 121.668 115.700 -0.391 0.000 2.438 125 S HA 0.487 4.957 4.470 -0.000 0.000 0.293 125 S C -0.942 173.396 174.600 -0.436 0.000 1.141 125 S CA -0.296 57.699 58.200 -0.341 0.000 1.080 125 S CB 0.125 63.267 63.200 -0.096 0.000 0.978 125 S HN 0.323 nan 8.310 nan 0.000 0.479 126 Y N 5.285 125.486 120.300 -0.166 0.000 2.804 126 Y HA 0.297 4.846 4.550 -0.000 0.000 0.330 126 Y C 1.000 176.817 175.900 -0.138 0.000 1.092 126 Y CA -0.710 57.339 58.100 -0.084 0.000 1.315 126 Y CB 0.239 38.660 38.460 -0.066 0.000 1.188 126 Y HN 0.599 nan 8.280 nan 0.000 0.512 127 H N 2.090 121.221 119.070 0.101 0.000 2.548 127 H HA 0.140 4.696 4.556 -0.001 0.000 0.331 127 H C -0.514 174.934 175.328 0.200 0.000 1.093 127 H CA -0.439 55.681 56.048 0.121 0.000 1.367 127 H CB 1.211 31.013 29.762 0.067 0.000 1.455 127 H HN 0.552 nan 8.280 nan 0.000 0.519 128 D N 1.474 122.094 120.400 0.366 0.000 2.312 128 D HA 0.143 4.782 4.640 -0.000 0.000 0.248 128 D C -0.104 176.354 176.300 0.264 0.000 1.086 128 D CA -0.152 54.077 54.000 0.383 0.000 0.948 128 D CB 1.245 42.363 40.800 0.530 0.000 1.162 128 D HN 0.396 nan 8.370 nan 0.000 0.446 129 c N 1.468 120.169 118.600 0.169 0.000 2.329 129 c HA 0.578 5.148 4.570 -0.000 0.000 0.329 129 c C 0.272 174.425 174.090 0.106 0.000 1.275 129 c CA -0.684 55.717 56.329 0.121 0.000 1.726 129 c CB 0.006 42.578 42.510 0.104 0.000 2.291 129 c HN 0.546 nan 8.230 nan 0.000 0.514 130 c N 1.191 119.852 118.600 0.103 0.000 2.667 130 c HA 0.891 5.461 4.570 -0.000 0.000 0.323 130 c C 1.118 175.233 174.090 0.041 0.000 1.214 130 c CA 0.476 56.867 56.329 0.102 0.000 1.721 130 c CB 0.800 43.388 42.510 0.131 0.000 2.275 130 c HN 1.259 nan 8.230 nan 0.000 0.491 131 G N 1.477 110.299 108.800 0.038 0.000 2.141 131 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.231 131 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.231 131 G C -0.391 174.476 174.900 -0.055 0.000 0.984 131 G CA 0.171 45.271 45.100 0.001 0.000 0.660 131 G HN 0.737 nan 8.290 nan 0.000 0.525 132 K N 0.337 120.684 120.400 -0.089 0.000 2.477 132 K HA 0.602 4.921 4.320 -0.000 0.000 0.255 132 K C 0.605 177.189 176.600 -0.028 0.000 0.952 132 K CA -0.267 55.923 56.287 -0.162 0.000 0.826 132 K CB 1.751 33.952 32.500 -0.499 0.000 1.331 132 K HN 0.239 nan 8.250 nan 0.000 0.437 133 T N -1.082 113.473 114.554 0.003 0.000 2.766 133 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 133 T C 0.549 175.327 174.700 0.130 0.000 1.024 133 T CA -0.892 61.249 62.100 0.069 0.000 1.018 133 T CB 0.667 69.555 68.868 0.035 0.000 1.002 133 T HN 0.608 nan 8.240 nan 0.000 0.532 134 A N 0.049 122.920 122.820 0.084 0.000 2.566 134 A HA 0.161 4.480 4.320 -0.000 0.000 0.245 134 A C 1.860 179.265 177.584 -0.299 0.000 1.056 134 A CA -0.114 51.913 52.037 -0.018 0.000 0.757 134 A CB -0.865 18.199 19.000 0.106 0.000 0.979 134 A HN 1.162 nan 8.150 nan 0.000 0.508 135 c N 2.520 120.740 118.600 -0.632 0.000 2.429 135 c HA 0.211 4.781 4.570 -0.000 0.000 0.277 135 c C 2.221 175.852 174.090 -0.766 0.000 1.262 135 c CA 1.690 57.610 56.329 -0.682 0.000 1.733 135 c CB -1.531 40.483 42.510 -0.827 0.000 2.010 135 c HN 2.183 nan 8.230 nan 0.000 0.483 136 G N 0.247 108.114 108.800 -1.555 0.000 2.176 136 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.253 136 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.253 136 G C 0.090 174.721 174.900 -0.447 0.000 0.979 136 G CA 0.474 44.981 45.100 -0.988 0.000 0.641 136 G HN 0.708 nan 8.290 nan 0.000 0.530 137 R N -1.476 118.798 120.500 -0.376 0.000 2.637 137 R HA 0.622 4.962 4.340 -0.000 0.000 0.291 137 R C 0.868 177.225 176.300 0.094 0.000 0.963 137 R CA -0.032 56.019 56.100 -0.082 0.000 0.901 137 R CB 1.304 31.540 30.300 -0.107 0.000 1.160 137 R HN 0.659 nan 8.270 nan 0.000 0.457 138 c N 1.971 120.630 118.600 0.098 0.000 4.056 138 c HA -0.141 4.429 4.570 -0.000 0.000 0.302 138 c C 0.563 174.741 174.090 0.146 0.000 1.356 138 c CA 0.409 56.794 56.329 0.093 0.000 2.074 138 c CB -2.329 40.204 42.510 0.038 0.000 1.328 138 c HN 0.786 nan 8.230 nan 0.000 0.684 139 Q N -0.173 119.749 119.800 0.203 0.000 2.297 139 Q HA 0.430 4.770 4.340 -0.000 0.000 0.267 139 Q C -0.001 175.983 176.000 -0.028 0.000 1.006 139 Q CA 0.389 56.233 55.803 0.068 0.000 0.896 139 Q CB 0.493 29.274 28.738 0.071 0.000 1.186 139 Q HN 0.813 nan 8.270 nan 0.000 0.392 140 c N 3.561 122.099 118.600 -0.103 0.000 2.707 140 c HA 0.490 5.060 4.570 -0.000 0.000 0.313 140 c C 0.023 174.034 174.090 -0.132 0.000 1.209 140 c CA -0.802 55.472 56.329 -0.090 0.000 1.635 140 c CB 1.510 43.968 42.510 -0.087 0.000 2.206 140 c HN 0.966 nan 8.230 nan 0.000 0.485 141 N N 0.627 119.266 118.700 -0.101 0.000 2.664 141 N HA 0.217 4.957 4.740 -0.000 0.000 0.287 141 N C -0.865 174.591 175.510 -0.090 0.000 1.869 141 N CA 0.060 53.040 53.050 -0.118 0.000 0.832 141 N CB 0.572 38.995 38.487 -0.106 0.000 1.293 141 N HN 0.724 nan 8.380 nan 0.000 0.498 142 T N 0.384 114.883 114.554 -0.092 0.000 2.909 142 T HA 0.333 4.683 4.350 -0.000 0.000 0.286 142 T C 0.514 175.164 174.700 -0.082 0.000 1.002 142 T CA -0.307 61.758 62.100 -0.059 0.000 1.074 142 T CB 1.592 70.447 68.868 -0.022 0.000 0.984 142 T HN 0.131 nan 8.240 nan 0.000 0.495 143 Q N 0.770 120.543 119.800 -0.044 0.000 2.084 143 Q HA 0.152 4.492 4.340 -0.000 0.000 0.230 143 Q C -0.151 175.844 176.000 -0.009 0.000 0.806 143 Q CA -0.121 55.657 55.803 -0.041 0.000 1.083 143 Q CB 0.665 29.383 28.738 -0.034 0.000 1.208 143 Q HN 0.606 nan 8.270 nan 0.000 0.462 144 T N 1.706 116.267 114.554 0.010 0.000 2.793 144 T HA 0.099 4.448 4.350 -0.000 0.000 0.289 144 T C 0.769 175.496 174.700 0.046 0.000 0.956 144 T CA 0.279 62.402 62.100 0.038 0.000 1.177 144 T CB 0.189 69.096 68.868 0.066 0.000 0.897 144 T HN 0.347 nan 8.240 nan 0.000 0.533 145 R N 0.134 120.659 120.500 0.042 0.000 4.000 145 R HA -0.148 4.192 4.340 -0.000 0.000 0.362 145 R C 0.329 176.655 176.300 0.043 0.000 1.183 145 R CA 0.739 56.867 56.100 0.047 0.000 1.011 145 R CB -0.837 29.500 30.300 0.062 0.000 1.501 145 R HN 0.653 nan 8.270 nan 0.000 0.553 146 E N 1.575 121.792 120.200 0.027 0.000 2.354 146 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 146 E C -0.225 176.390 176.600 0.025 0.000 1.036 146 E CA 0.230 56.644 56.400 0.022 0.000 0.876 146 E CB 0.629 30.324 29.700 -0.008 0.000 1.009 146 E HN 0.048 nan 8.360 nan 0.000 0.416 147 R N 3.270 123.787 120.500 0.029 0.000 2.867 147 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 147 R C -2.325 173.903 176.300 -0.120 0.000 1.014 147 R CA -2.231 53.842 56.100 -0.044 0.000 0.946 147 R CB 0.855 31.123 30.300 -0.054 0.000 1.208 147 R HN 0.408 nan 8.270 nan 0.000 0.477 148 P HA 0.105 nan 4.420 nan 0.000 0.275 148 P C 0.759 177.500 177.300 -0.932 0.000 1.270 148 P CA -0.150 62.529 63.100 -0.701 0.000 0.791 148 P CB 0.348 31.633 31.700 -0.692 0.000 1.089 149 G N -0.649 107.557 108.800 -0.990 0.000 2.559 149 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 149 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 149 G C 0.796 175.640 174.900 -0.094 0.000 1.126 149 G CA 0.448 45.287 45.100 -0.435 0.000 0.778 149 G HN 0.625 nan 8.290 nan 0.000 0.543 150 Y N -0.433 119.837 120.300 -0.050 0.000 2.578 150 Y HA 0.375 4.924 4.550 -0.000 0.000 0.297 150 Y C 0.797 176.729 175.900 0.053 0.000 1.176 150 Y CA -0.628 57.469 58.100 -0.004 0.000 1.315 150 Y CB -0.097 38.349 38.460 -0.022 0.000 1.031 150 Y HN 0.203 nan 8.280 nan 0.000 0.524 151 E N 0.341 120.498 120.200 -0.071 0.000 3.167 151 E HA 0.112 4.462 4.350 -0.000 0.000 0.212 151 E C -0.144 176.539 176.600 0.139 0.000 1.143 151 E CA -0.451 55.999 56.400 0.084 0.000 1.002 151 E CB -0.121 29.598 29.700 0.032 0.000 1.315 151 E HN 0.266 nan 8.360 nan 0.000 0.422 152 F N 0.347 120.299 119.950 0.002 0.000 2.171 152 F HA -0.122 4.405 4.527 -0.001 0.000 0.300 152 F C 1.098 176.887 175.800 -0.018 0.000 1.090 152 F CA 1.257 59.209 58.000 -0.080 0.000 1.293 152 F CB 0.101 38.959 39.000 -0.237 0.000 1.013 152 F HN 0.316 nan 8.300 nan 0.000 0.486 153 F N -0.489 119.587 119.950 0.212 0.000 2.804 153 F HA 0.105 4.632 4.527 -0.000 0.000 0.303 153 F C 1.424 177.200 175.800 -0.040 0.000 1.154 153 F CA 0.306 58.303 58.000 -0.004 0.000 1.401 153 F CB -0.334 38.629 39.000 -0.061 0.000 1.106 153 F HN -0.115 nan 8.300 nan 0.000 0.568 154 L N -1.132 120.175 121.223 0.140 0.000 2.667 154 L HA 0.128 4.468 4.340 -0.000 0.000 0.232 154 L C 0.376 177.309 176.870 0.105 0.000 1.138 154 L CA 0.096 54.996 54.840 0.099 0.000 0.921 154 L CB -0.165 41.947 42.059 0.088 0.000 1.180 154 L HN 0.158 nan 8.230 nan 0.000 0.487 155 H N 1.289 120.345 119.070 -0.024 0.000 2.476 155 H HA 0.153 4.709 4.556 -0.000 0.000 0.328 155 H C -0.030 175.299 175.328 0.002 0.000 1.073 155 H CA -0.377 55.629 56.048 -0.070 0.000 1.229 155 H CB 1.413 31.081 29.762 -0.157 0.000 1.432 155 H HN 0.149 nan 8.280 nan 0.000 0.477 156 N N 2.927 121.391 118.700 -0.394 0.000 2.204 156 N HA -0.033 4.707 4.740 -0.000 0.000 0.219 156 N C -0.608 174.588 175.510 -0.522 0.000 1.151 156 N CA -0.321 52.531 53.050 -0.331 0.000 0.867 156 N CB 0.407 38.761 38.487 -0.223 0.000 1.043 156 N HN 0.457 nan 8.380 nan 0.000 0.516 157 D N 0.419 120.280 120.400 -0.899 0.000 2.325 157 D HA 0.069 4.709 4.640 -0.000 0.000 0.225 157 D C 0.483 176.482 176.300 -0.502 0.000 1.096 157 D CA 0.117 53.764 54.000 -0.587 0.000 0.844 157 D CB 0.815 41.394 40.800 -0.367 0.000 0.925 157 D HN 0.332 nan 8.370 nan 0.000 0.513 158 V N -1.641 117.891 119.914 -0.636 0.000 3.103 158 V HA 0.510 4.630 4.120 -0.000 0.000 0.318 158 V C 0.003 175.687 176.094 -0.683 0.000 1.114 158 V CA -1.288 60.662 62.300 -0.582 0.000 1.020 158 V CB 1.925 33.359 31.823 -0.648 0.000 1.085 158 V HN -0.228 nan 8.190 nan 0.000 0.446 159 N N 1.055 119.420 118.700 -0.558 0.000 2.415 159 N HA 0.246 4.985 4.740 -0.000 0.000 0.246 159 N C -0.072 175.182 175.510 -0.427 0.000 1.078 159 N CA -0.364 52.432 53.050 -0.424 0.000 0.942 159 N CB 0.376 38.726 38.487 -0.228 0.000 1.140 159 N HN 0.871 nan 8.380 nan 0.000 0.501 160 W N 2.152 123.398 121.300 -0.089 0.000 3.077 160 W HA 0.093 4.753 4.660 -0.000 0.000 0.245 160 W C 1.348 177.913 176.519 0.078 0.000 1.316 160 W CA -0.413 56.921 57.345 -0.019 0.000 1.537 160 W CB 0.198 29.635 29.460 -0.039 0.000 1.131 160 W HN 0.561 nan 8.180 nan 0.000 0.695 161 c N 1.115 119.862 118.600 0.245 0.000 2.539 161 c HA -0.073 4.496 4.570 -0.000 0.000 0.271 161 c C 2.659 176.835 174.090 0.143 0.000 1.412 161 c CA 0.374 56.835 56.329 0.220 0.000 1.729 161 c CB -1.836 40.818 42.510 0.239 0.000 1.739 161 c HN 0.506 nan 8.230 nan 0.000 0.570 162 M N 0.138 119.788 119.600 0.083 0.000 2.346 162 M HA -0.044 4.435 4.480 -0.000 0.000 0.263 162 M C 1.615 177.965 176.300 0.083 0.000 1.064 162 M CA 2.303 57.626 55.300 0.038 0.000 1.083 162 M CB -0.372 32.202 32.600 -0.044 0.000 1.399 162 M HN 0.215 nan 8.290 nan 0.000 0.435 163 A N 0.310 123.211 122.820 0.134 0.000 2.431 163 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 163 A C 0.299 177.955 177.584 0.120 0.000 1.230 163 A CA -0.585 51.531 52.037 0.132 0.000 0.928 163 A CB -0.235 18.869 19.000 0.174 0.000 1.006 163 A HN 0.551 nan 8.150 nan 0.000 0.520 164 N N 0.052 118.825 118.700 0.122 0.000 2.399 164 N HA 0.011 4.751 4.740 -0.000 0.000 0.250 164 N C 0.836 176.393 175.510 0.079 0.000 1.272 164 N CA 0.120 53.234 53.050 0.106 0.000 0.928 164 N CB 0.699 39.255 38.487 0.116 0.000 1.158 164 N HN 0.491 nan 8.380 nan 0.000 0.463 165 E N 0.592 120.832 120.200 0.065 0.000 2.118 165 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 165 E C 0.078 176.706 176.600 0.046 0.000 0.992 165 E CA 1.080 57.509 56.400 0.050 0.000 0.804 165 E CB 0.222 29.946 29.700 0.040 0.000 0.741 165 E HN 0.405 nan 8.360 nan 0.000 0.458 166 N N -0.566 118.164 118.700 0.051 0.000 2.354 166 N HA 0.036 4.775 4.740 -0.000 0.000 0.287 166 N C -0.246 175.307 175.510 0.071 0.000 1.016 166 N CA 0.095 53.176 53.050 0.051 0.000 0.871 166 N CB 1.800 40.309 38.487 0.037 0.000 1.299 166 N HN 0.037 nan 8.380 nan 0.000 0.482 167 S N 0.927 116.670 115.700 0.072 0.000 2.593 167 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 167 S C 0.537 175.209 174.600 0.119 0.000 0.966 167 S CA -0.147 58.108 58.200 0.091 0.000 0.914 167 S CB -0.281 62.959 63.200 0.067 0.000 0.776 167 S HN 0.493 nan 8.310 nan 0.000 0.523 168 T N 3.658 118.277 114.554 0.109 0.000 2.902 168 T HA 0.233 4.582 4.350 -0.000 0.000 0.301 168 T C -0.568 174.253 174.700 0.202 0.000 1.012 168 T CA -0.055 62.128 62.100 0.137 0.000 1.151 168 T CB -0.048 68.874 68.868 0.091 0.000 0.946 168 T HN 0.373 nan 8.240 nan 0.000 0.542 169 F N 3.144 123.155 119.950 0.100 0.000 2.404 169 F HA 0.404 4.930 4.527 -0.001 0.000 0.345 169 F C 0.833 176.761 175.800 0.214 0.000 1.110 169 F CA -0.735 57.347 58.000 0.136 0.000 1.130 169 F CB 1.024 40.083 39.000 0.099 0.000 1.129 169 F HN 0.722 nan 8.300 nan 0.000 0.500 170 H N 4.627 123.290 119.070 -0.679 0.000 2.373 170 H HA 0.312 4.867 4.556 -0.001 0.000 0.290 170 H C -0.209 174.692 175.328 -0.711 0.000 0.989 170 H CA 1.021 56.757 56.048 -0.520 0.000 1.250 170 H CB 0.474 30.083 29.762 -0.255 0.000 1.477 170 H HN 0.727 nan 8.280 nan 0.000 0.551 171 c N -1.574 116.476 118.600 -0.918 0.000 3.295 171 c HA 0.726 5.296 4.570 -0.000 0.000 0.341 171 c C -0.795 173.204 174.090 -0.152 0.000 1.418 171 c CA -0.670 55.347 56.329 -0.521 0.000 1.240 171 c CB 1.379 43.681 42.510 -0.347 0.000 1.562 171 c HN 0.383 nan 8.230 nan 0.000 0.457 172 T N 1.950 116.575 114.554 0.117 0.000 2.829 172 T HA 0.772 5.122 4.350 -0.000 0.000 0.280 172 T C 0.141 174.933 174.700 0.154 0.000 0.999 172 T CA -0.062 62.180 62.100 0.236 0.000 0.983 172 T CB 1.626 70.656 68.868 0.271 0.000 0.968 172 T HN 1.150 nan 8.240 nan 0.000 0.446 173 T N -0.498 114.173 114.554 0.195 0.000 2.944 173 T HA 0.673 5.022 4.350 -0.000 0.000 0.284 173 T C -0.256 174.575 174.700 0.219 0.000 1.010 173 T CA -0.877 61.322 62.100 0.165 0.000 1.025 173 T CB 1.233 70.176 68.868 0.125 0.000 1.079 173 T HN 0.317 nan 8.240 nan 0.000 0.516 174 S N 1.185 116.984 115.700 0.165 0.000 2.542 174 S HA 0.466 4.936 4.470 -0.000 0.000 0.245 174 S C -0.529 174.023 174.600 -0.081 0.000 1.325 174 S CA -0.734 57.501 58.200 0.059 0.000 1.176 174 S CB 0.579 63.972 63.200 0.322 0.000 1.045 174 S HN 0.679 nan 8.310 nan 0.000 0.481 175 V N 4.013 123.847 119.914 -0.133 0.000 2.383 175 V HA 0.350 4.469 4.120 -0.000 0.000 0.275 175 V C 0.198 176.218 176.094 -0.125 0.000 1.036 175 V CA -0.755 61.495 62.300 -0.082 0.000 0.889 175 V CB 1.313 33.133 31.823 -0.006 0.000 0.985 175 V HN 0.772 nan 8.190 nan 0.000 0.459 176 L N 5.468 126.630 121.223 -0.102 0.000 2.418 176 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 176 L C 0.881 177.745 176.870 -0.011 0.000 1.135 176 L CA 0.304 55.103 54.840 -0.069 0.000 0.870 176 L CB 1.164 43.178 42.059 -0.075 0.000 1.154 176 L HN 0.557 nan 8.230 nan 0.000 0.462 177 V N 4.599 124.525 119.914 0.020 0.000 2.436 177 V HA 0.432 4.552 4.120 -0.000 0.000 0.240 177 V C 1.048 177.190 176.094 0.080 0.000 1.040 177 V CA 0.980 63.300 62.300 0.034 0.000 1.052 177 V CB -0.103 31.730 31.823 0.017 0.000 0.707 177 V HN 0.996 nan 8.190 nan 0.000 0.469 178 G N -1.419 107.473 108.800 0.153 0.000 2.323 178 G HA2 0.334 4.293 3.960 -0.000 0.000 0.291 178 G HA3 0.334 4.293 3.960 -0.000 0.000 0.291 178 G C -1.320 173.716 174.900 0.227 0.000 1.278 178 G CA -0.806 44.413 45.100 0.198 0.000 0.860 178 G HN 0.097 nan 8.290 nan 0.000 0.504 179 L N 0.000 121.257 121.223 0.056 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 179 L CB 0.000 41.931 42.059 -0.213 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502