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 3kac_1_B DATA FIRST_RESID 49 DATA SEQUENCE QGEPARVRCS HLLVKHSQSR RPSSWRQEQI TRTQEEALEL INGYIQKIKS DATA SEQUENCE GEEDFESLAS QFSDCSSAKA RGDLGAFSRG QMQKPFEDAS FALRTGEMSG DATA SEQUENCE PVFTDSGIHI ILRTE 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 176.004 176.000 0.007 0.000 1.003 49 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 49 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 50 G N 1.627 110.431 108.800 0.007 0.000 2.184 50 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.264 50 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.264 50 G C 0.074 174.988 174.900 0.023 0.000 0.975 50 G CA 0.759 45.866 45.100 0.012 0.000 0.642 50 G HN 0.554 nan 8.290 nan 0.000 0.536 51 E N 1.804 122.024 120.200 0.033 0.000 2.604 51 E HA 0.173 4.522 4.350 -0.001 0.000 0.267 51 E C -1.099 175.549 176.600 0.080 0.000 0.970 51 E CA -0.412 56.029 56.400 0.069 0.000 0.956 51 E CB 0.419 30.159 29.700 0.067 0.000 0.939 51 E HN 0.325 nan 8.360 nan 0.000 0.465 52 P HA -0.013 nan 4.420 nan 0.000 0.268 52 P C -0.187 177.195 177.300 0.138 0.000 1.205 52 P CA 0.128 63.275 63.100 0.078 0.000 0.771 52 P CB 1.276 32.990 31.700 0.024 0.000 0.858 53 A N 4.543 127.412 122.820 0.082 0.000 1.927 53 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 53 A C 1.053 178.724 177.584 0.146 0.000 1.185 53 A CA 1.350 53.441 52.037 0.090 0.000 0.639 53 A CB -0.314 18.715 19.000 0.048 0.000 0.820 53 A HN 0.640 nan 8.150 nan 0.000 0.451 54 R N -1.582 118.963 120.500 0.075 0.000 2.771 54 R HA 0.537 4.876 4.340 -0.001 0.000 0.274 54 R C -1.172 174.976 176.300 -0.253 0.000 0.987 54 R CA -0.301 55.782 56.100 -0.029 0.000 0.908 54 R CB 1.885 32.148 30.300 -0.062 0.000 1.213 54 R HN 0.249 nan 8.270 nan 0.000 0.468 55 V N -1.317 118.210 119.914 -0.646 0.000 2.919 55 V HA 0.670 4.790 4.120 -0.001 0.000 0.316 55 V C -0.182 175.459 176.094 -0.755 0.000 1.077 55 V CA -1.120 60.726 62.300 -0.757 0.000 0.977 55 V CB 2.090 33.283 31.823 -1.050 0.000 1.039 55 V HN 0.744 nan 8.190 nan 0.000 0.441 56 R N 1.307 121.528 120.500 -0.465 0.000 2.445 56 R HA 0.765 5.104 4.340 -0.001 0.000 0.308 56 R C -1.578 174.604 176.300 -0.198 0.000 0.961 56 R CA -0.268 55.650 56.100 -0.304 0.000 0.862 56 R CB 1.545 31.751 30.300 -0.157 0.000 1.144 56 R HN 0.980 nan 8.270 nan 0.000 0.447 57 C N 1.540 120.837 119.300 -0.006 0.000 2.712 57 C HA 0.559 5.019 4.460 -0.001 0.000 0.308 57 C C -0.180 174.927 174.990 0.195 0.000 1.201 57 C CA -0.605 58.477 59.018 0.107 0.000 1.554 57 C CB 2.227 30.116 27.740 0.248 0.000 2.117 57 C HN 0.832 nan 8.230 nan 0.000 0.480 58 S N 0.034 115.830 115.700 0.159 0.000 2.654 58 S HA 0.739 5.209 4.470 -0.001 0.000 0.283 58 S C -0.674 174.250 174.600 0.541 0.000 1.180 58 S CA -0.425 57.969 58.200 0.324 0.000 1.021 58 S CB 0.851 64.222 63.200 0.286 0.000 1.018 58 S HN 0.989 nan 8.310 nan 0.000 0.532 59 H N -0.951 118.424 119.070 0.508 0.000 3.016 59 H HA 0.717 5.273 4.556 -0.001 0.000 0.362 59 H C -1.634 173.934 175.328 0.400 0.000 1.233 59 H CA -1.158 55.245 56.048 0.591 0.000 1.124 59 H CB 0.889 31.018 29.762 0.612 0.000 1.850 59 H HN 0.497 nan 8.280 nan 0.000 0.549 60 L N 3.182 124.481 121.223 0.127 0.000 2.343 60 L HA 0.426 4.766 4.340 -0.001 0.000 0.278 60 L C -1.593 175.210 176.870 -0.112 0.000 0.996 60 L CA -1.244 53.486 54.840 -0.183 0.000 0.831 60 L CB 1.314 43.187 42.059 -0.310 0.000 1.232 60 L HN 0.646 nan 8.230 nan 0.000 0.413 61 L N 6.127 127.196 121.223 -0.257 0.000 2.295 61 L HA 0.584 4.923 4.340 -0.001 0.000 0.285 61 L C -1.039 175.756 176.870 -0.125 0.000 1.035 61 L CA -0.128 54.575 54.840 -0.228 0.000 0.806 61 L CB 1.791 43.678 42.059 -0.287 0.000 1.214 61 L HN 0.339 nan 8.230 nan 0.000 0.426 62 V N 5.556 125.413 119.914 -0.095 0.000 2.378 62 V HA 0.445 4.564 4.120 -0.001 0.000 0.288 62 V C 0.202 176.259 176.094 -0.063 0.000 1.016 62 V CA -0.861 61.418 62.300 -0.035 0.000 0.840 62 V CB 1.142 32.985 31.823 0.034 0.000 0.994 62 V HN 0.750 nan 8.190 nan 0.000 0.431 63 K N 3.102 123.447 120.400 -0.092 0.000 2.117 63 K HA 0.636 4.956 4.320 -0.001 0.000 0.240 63 K C -0.423 176.142 176.600 -0.058 0.000 1.031 63 K CA -0.536 55.660 56.287 -0.152 0.000 0.909 63 K CB 0.794 33.197 32.500 -0.162 0.000 1.097 63 K HN 1.000 nan 8.250 nan 0.000 0.492 64 H N -3.613 115.444 119.070 -0.022 0.000 2.966 64 H HA 0.165 4.721 4.556 -0.000 0.000 0.330 64 H C 0.316 175.641 175.328 -0.004 0.000 1.292 64 H CA -0.684 55.357 56.048 -0.011 0.000 1.127 64 H CB 0.695 30.462 29.762 0.008 0.000 1.863 64 H HN 0.450 nan 8.280 nan 0.000 0.543 65 S N -1.076 114.739 115.700 0.191 0.000 2.469 65 S HA -0.181 4.289 4.470 -0.001 0.000 0.238 65 S C 1.269 175.934 174.600 0.108 0.000 0.998 65 S CA 1.330 59.589 58.200 0.098 0.000 0.957 65 S CB -0.228 63.020 63.200 0.080 0.000 0.764 65 S HN 0.585 nan 8.310 nan 0.000 0.514 66 Q N 1.316 121.281 119.800 0.276 0.000 2.319 66 Q HA 0.424 4.764 4.340 -0.001 0.000 0.202 66 Q C 0.085 176.087 176.000 0.003 0.000 0.896 66 Q CA -0.133 55.794 55.803 0.207 0.000 0.942 66 Q CB 0.169 29.126 28.738 0.365 0.000 1.083 66 Q HN 0.497 nan 8.270 nan 0.000 0.510 67 S N 0.409 115.922 115.700 -0.312 0.000 2.558 67 S HA -0.055 4.414 4.470 -0.001 0.000 0.287 67 S C 1.226 175.769 174.600 -0.094 0.000 1.321 67 S CA -0.164 57.866 58.200 -0.283 0.000 1.048 67 S CB 0.832 63.847 63.200 -0.308 0.000 0.844 67 S HN 0.292 nan 8.310 nan 0.000 0.512 68 R N 2.083 122.553 120.500 -0.050 0.000 2.113 68 R HA -0.079 4.261 4.340 -0.001 0.000 0.244 68 R C 0.924 177.210 176.300 -0.024 0.000 1.142 68 R CA 1.795 57.885 56.100 -0.018 0.000 0.953 68 R CB -0.010 30.288 30.300 -0.004 0.000 0.860 68 R HN 0.587 nan 8.270 nan 0.000 0.438 69 R N 0.238 120.715 120.500 -0.038 0.000 2.415 69 R HA 0.274 4.614 4.340 -0.001 0.000 0.292 69 R C -2.333 173.937 176.300 -0.050 0.000 1.295 69 R CA -1.924 54.157 56.100 -0.032 0.000 1.137 69 R CB 1.466 31.755 30.300 -0.019 0.000 1.135 69 R HN 0.091 nan 8.270 nan 0.000 0.560 70 P HA 0.070 nan 4.420 nan 0.000 0.220 70 P C -1.212 176.057 177.300 -0.052 0.000 1.806 70 P CA 0.165 63.228 63.100 -0.063 0.000 0.976 70 P CB 0.165 31.838 31.700 -0.045 0.000 1.952 71 S N -0.553 115.114 115.700 -0.054 0.000 2.552 71 S HA 0.736 5.205 4.470 -0.001 0.000 0.272 71 S C -0.700 173.868 174.600 -0.053 0.000 1.150 71 S CA -0.560 57.609 58.200 -0.050 0.000 0.849 71 S CB 1.689 64.873 63.200 -0.027 0.000 1.113 71 S HN 0.271 nan 8.310 nan 0.000 0.458 72 S N 1.305 116.959 115.700 -0.077 0.000 2.705 72 S HA 0.556 5.025 4.470 -0.001 0.000 0.280 72 S C 0.813 175.391 174.600 -0.038 0.000 1.174 72 S CA -0.563 57.591 58.200 -0.077 0.000 0.823 72 S CB 0.179 63.245 63.200 -0.224 0.000 1.162 72 S HN 1.596 nan 8.310 nan 0.000 0.487 73 W N 1.072 122.361 121.300 -0.018 0.000 2.359 73 W HA -0.087 4.573 4.660 -0.001 0.000 0.275 73 W C 1.129 177.640 176.519 -0.013 0.000 1.217 73 W CA 1.032 58.367 57.345 -0.017 0.000 1.196 73 W CB -0.924 28.522 29.460 -0.024 0.000 1.129 73 W HN 0.670 nan 8.180 nan 0.000 0.566 74 R N 0.539 120.584 120.500 -0.758 0.000 2.127 74 R HA 0.092 4.432 4.340 -0.001 0.000 0.217 74 R C 0.482 176.601 176.300 -0.303 0.000 1.074 74 R CA 0.943 56.600 56.100 -0.738 0.000 0.991 74 R CB -0.067 29.660 30.300 -0.955 0.000 0.895 74 R HN 0.249 nan 8.270 nan 0.000 0.450 75 Q N -0.682 118.987 119.800 -0.218 0.000 2.352 75 Q HA 0.060 4.399 4.340 -0.001 0.000 0.270 75 Q C -0.253 175.700 176.000 -0.078 0.000 1.006 75 Q CA -0.327 55.404 55.803 -0.120 0.000 0.880 75 Q CB 2.271 30.939 28.738 -0.116 0.000 1.392 75 Q HN 0.155 nan 8.270 nan 0.000 0.401 76 E N 0.706 120.880 120.200 -0.043 0.000 2.204 76 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 76 E C 0.112 176.695 176.600 -0.029 0.000 0.989 76 E CA 0.959 57.344 56.400 -0.025 0.000 0.824 76 E CB 0.334 30.028 29.700 -0.011 0.000 0.756 76 E HN 0.340 nan 8.360 nan 0.000 0.477 77 Q N 0.759 120.538 119.800 -0.035 0.000 2.290 77 Q HA 0.413 4.753 4.340 -0.001 0.000 0.269 77 Q C -1.614 174.362 176.000 -0.041 0.000 1.016 77 Q CA -0.260 55.524 55.803 -0.032 0.000 0.754 77 Q CB 1.755 30.481 28.738 -0.020 0.000 1.247 77 Q HN 0.139 nan 8.270 nan 0.000 0.451 78 I N 3.190 123.733 120.570 -0.044 0.000 2.312 78 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 78 I C 0.832 176.937 176.117 -0.020 0.000 1.031 78 I CA -0.043 61.230 61.300 -0.045 0.000 1.293 78 I CB 1.411 39.371 38.000 -0.065 0.000 1.403 78 I HN 0.820 nan 8.210 nan 0.000 0.484 79 T N 2.267 116.813 114.554 -0.013 0.000 3.044 79 T HA 0.136 4.485 4.350 -0.001 0.000 0.260 79 T C 0.785 175.492 174.700 0.012 0.000 1.019 79 T CA -0.537 61.564 62.100 0.000 0.000 0.921 79 T CB -0.017 68.847 68.868 -0.007 0.000 1.053 79 T HN 0.585 nan 8.240 nan 0.000 0.533 80 R N 2.046 122.555 120.500 0.015 0.000 2.594 80 R HA 0.432 4.771 4.340 -0.001 0.000 0.272 80 R C 0.180 176.513 176.300 0.055 0.000 1.074 80 R CA -0.291 55.821 56.100 0.020 0.000 1.105 80 R CB -0.070 30.235 30.300 0.008 0.000 1.008 80 R HN 0.217 nan 8.270 nan 0.000 0.472 81 T N -1.276 113.294 114.554 0.026 0.000 2.816 81 T HA -0.028 4.321 4.350 -0.001 0.000 0.282 81 T C 1.115 175.796 174.700 -0.030 0.000 0.993 81 T CA -0.626 61.480 62.100 0.010 0.000 0.994 81 T CB 1.366 70.223 68.868 -0.018 0.000 1.025 81 T HN 0.781 nan 8.240 nan 0.000 0.529 82 Q N 0.010 119.687 119.800 -0.206 0.000 2.135 82 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 82 Q C 2.097 178.031 176.000 -0.110 0.000 0.981 82 Q CA 2.031 57.598 55.803 -0.393 0.000 0.856 82 Q CB -0.198 28.164 28.738 -0.627 0.000 0.902 82 Q HN 0.950 nan 8.270 nan 0.000 0.425 83 E N 0.388 120.548 120.200 -0.067 0.000 2.058 83 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 83 E C 1.580 178.164 176.600 -0.027 0.000 0.997 83 E CA 1.541 57.926 56.400 -0.024 0.000 0.801 83 E CB -0.056 29.629 29.700 -0.025 0.000 0.746 83 E HN 0.478 nan 8.360 nan 0.000 0.450 84 E N 0.286 120.466 120.200 -0.034 0.000 2.077 84 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 84 E C 2.094 178.664 176.600 -0.049 0.000 0.989 84 E CA 0.968 57.342 56.400 -0.043 0.000 0.800 84 E CB -0.172 29.507 29.700 -0.035 0.000 0.746 84 E HN 0.402 nan 8.360 nan 0.000 0.452 85 A N 1.270 124.080 122.820 -0.017 0.000 1.902 85 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 85 A C 2.189 179.747 177.584 -0.043 0.000 1.181 85 A CA 1.196 53.229 52.037 -0.006 0.000 0.623 85 A CB -0.505 18.547 19.000 0.086 0.000 0.818 85 A HN 0.255 nan 8.150 nan 0.000 0.443 86 L N 0.125 121.330 121.223 -0.031 0.000 2.093 86 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 86 L C 2.228 179.062 176.870 -0.060 0.000 1.085 86 L CA 2.652 57.471 54.840 -0.036 0.000 0.755 86 L CB -0.557 41.535 42.059 0.056 0.000 0.904 86 L HN 0.616 nan 8.230 nan 0.000 0.435 87 E N -0.332 119.825 120.200 -0.071 0.000 2.051 87 E HA -0.236 4.114 4.350 -0.001 0.000 0.192 87 E C 2.168 178.650 176.600 -0.196 0.000 0.991 87 E CA 1.628 57.965 56.400 -0.105 0.000 0.799 87 E CB -0.326 29.321 29.700 -0.089 0.000 0.748 87 E HN 0.596 nan 8.360 nan 0.000 0.449 88 L N 0.807 121.882 121.223 -0.246 0.000 2.046 88 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 88 L C 2.613 179.128 176.870 -0.591 0.000 1.077 88 L CA 0.744 55.294 54.840 -0.484 0.000 0.747 88 L CB -0.364 41.454 42.059 -0.403 0.000 0.896 88 L HN 0.326 nan 8.230 nan 0.000 0.432 89 I N 0.087 120.514 120.570 -0.239 0.000 2.127 89 I HA -0.304 3.866 4.170 -0.001 0.000 0.241 89 I C 2.235 178.312 176.117 -0.068 0.000 1.075 89 I CA 1.556 62.817 61.300 -0.064 0.000 1.334 89 I CB -1.043 36.944 38.000 -0.022 0.000 1.040 89 I HN 0.407 nan 8.210 nan 0.000 0.405 90 N N 1.126 119.772 118.700 -0.090 0.000 2.205 90 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 90 N C 1.901 177.367 175.510 -0.073 0.000 1.015 90 N CA 1.511 54.530 53.050 -0.052 0.000 0.862 90 N CB -0.550 37.913 38.487 -0.041 0.000 0.986 90 N HN 0.441 nan 8.380 nan 0.000 0.429 91 G N -0.000 108.692 108.800 -0.180 0.000 2.404 91 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.215 91 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.215 91 G C 1.131 175.967 174.900 -0.107 0.000 1.174 91 G CA 0.470 45.450 45.100 -0.201 0.000 0.780 91 G HN 0.258 nan 8.290 nan 0.000 0.537 92 Y N 0.637 120.903 120.300 -0.057 0.000 2.224 92 Y HA 0.041 4.591 4.550 -0.000 0.000 0.289 92 Y C 2.689 178.594 175.900 0.008 0.000 1.146 92 Y CA 0.049 58.128 58.100 -0.036 0.000 1.182 92 Y CB -0.691 37.739 38.460 -0.051 0.000 0.983 92 Y HN 0.138 nan 8.280 nan 0.000 0.524 93 I N -0.477 120.192 120.570 0.165 0.000 2.226 93 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 93 I C 2.434 178.611 176.117 0.101 0.000 1.100 93 I CA 1.449 62.830 61.300 0.134 0.000 1.374 93 I CB -0.288 37.772 38.000 0.101 0.000 1.057 93 I HN 0.125 nan 8.210 nan 0.000 0.413 94 Q N 0.959 120.799 119.800 0.066 0.000 2.119 94 Q HA -0.177 4.162 4.340 -0.001 0.000 0.201 94 Q C 2.061 178.098 176.000 0.062 0.000 0.972 94 Q CA 1.644 57.476 55.803 0.049 0.000 0.847 94 Q CB -0.018 28.733 28.738 0.021 0.000 0.903 94 Q HN 0.344 nan 8.270 nan 0.000 0.433 95 K N -0.563 119.886 120.400 0.081 0.000 2.103 95 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 95 K C 1.993 178.650 176.600 0.095 0.000 1.052 95 K CA 1.134 57.475 56.287 0.089 0.000 0.945 95 K CB -0.077 32.494 32.500 0.118 0.000 0.722 95 K HN 0.213 nan 8.250 nan 0.000 0.443 96 I N 1.315 121.955 120.570 0.117 0.000 2.142 96 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 96 I C 2.246 178.426 176.117 0.105 0.000 1.078 96 I CA 1.420 62.799 61.300 0.131 0.000 1.343 96 I CB -0.121 37.997 38.000 0.196 0.000 1.046 96 I HN 0.073 nan 8.210 nan 0.000 0.405 97 K N 0.411 120.867 120.400 0.093 0.000 2.147 97 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 97 K C 2.172 178.804 176.600 0.054 0.000 1.049 97 K CA 1.708 58.037 56.287 0.069 0.000 0.936 97 K CB -0.147 32.389 32.500 0.061 0.000 0.722 97 K HN 0.402 nan 8.250 nan 0.000 0.446 98 S N -0.837 114.895 115.700 0.053 0.000 2.522 98 S HA 0.025 4.495 4.470 -0.001 0.000 0.227 98 S C 1.451 176.077 174.600 0.042 0.000 0.986 98 S CA 0.780 59.005 58.200 0.042 0.000 0.929 98 S CB 0.180 63.404 63.200 0.038 0.000 0.769 98 S HN 0.448 nan 8.310 nan 0.000 0.529 99 G N 1.171 110.002 108.800 0.051 0.000 2.176 99 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.253 99 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.253 99 G C 0.587 175.517 174.900 0.049 0.000 0.979 99 G CA 0.445 45.574 45.100 0.048 0.000 0.641 99 G HN 0.555 nan 8.290 nan 0.000 0.530 100 E N 0.145 120.377 120.200 0.052 0.000 2.274 100 E HA -0.005 4.345 4.350 -0.001 0.000 0.194 100 E C 0.201 176.837 176.600 0.060 0.000 0.996 100 E CA 0.976 57.407 56.400 0.051 0.000 0.840 100 E CB 0.063 29.793 29.700 0.050 0.000 0.772 100 E HN 0.565 nan 8.360 nan 0.000 0.491 101 E N 0.538 120.780 120.200 0.070 0.000 2.392 101 E HA 0.197 4.546 4.350 -0.001 0.000 0.279 101 E C -1.443 175.203 176.600 0.076 0.000 0.964 101 E CA -0.631 55.812 56.400 0.071 0.000 0.777 101 E CB 1.419 31.172 29.700 0.089 0.000 1.249 101 E HN 0.006 nan 8.360 nan 0.000 0.449 102 D N 1.255 121.694 120.400 0.066 0.000 2.350 102 D HA 0.060 4.700 4.640 -0.001 0.000 0.249 102 D C 0.961 177.319 176.300 0.096 0.000 1.119 102 D CA -0.009 54.043 54.000 0.087 0.000 0.886 102 D CB 0.663 41.501 40.800 0.063 0.000 1.195 102 D HN 0.354 nan 8.370 nan 0.000 0.437 103 F N 3.170 123.136 119.950 0.027 0.000 2.063 103 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 103 F C 2.228 178.034 175.800 0.010 0.000 1.109 103 F CA 1.774 59.790 58.000 0.027 0.000 1.212 103 F CB 0.250 39.272 39.000 0.035 0.000 0.973 103 F HN 0.410 nan 8.300 nan 0.000 0.480 104 E N -0.401 119.938 120.200 0.233 0.000 2.208 104 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 104 E C 2.312 178.893 176.600 -0.033 0.000 0.988 104 E CA 1.128 57.605 56.400 0.127 0.000 0.828 104 E CB -1.211 28.588 29.700 0.164 0.000 0.763 104 E HN 0.455 nan 8.360 nan 0.000 0.478 105 S N 1.001 116.679 115.700 -0.037 0.000 2.368 105 S HA -0.062 4.408 4.470 -0.001 0.000 0.224 105 S C 2.150 176.648 174.600 -0.171 0.000 1.029 105 S CA 0.633 58.781 58.200 -0.087 0.000 0.988 105 S CB -0.276 62.897 63.200 -0.045 0.000 0.838 105 S HN 0.274 nan 8.310 nan 0.000 0.462 106 L N 1.056 122.173 121.223 -0.177 0.000 2.046 106 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 106 L C 3.062 179.739 176.870 -0.321 0.000 1.077 106 L CA 1.214 55.922 54.840 -0.219 0.000 0.747 106 L CB -0.820 41.103 42.059 -0.227 0.000 0.896 106 L HN 0.449 nan 8.230 nan 0.000 0.432 107 A N 0.333 122.930 122.820 -0.372 0.000 1.902 107 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 107 A C 2.547 180.035 177.584 -0.160 0.000 1.181 107 A CA 2.065 53.928 52.037 -0.289 0.000 0.623 107 A CB -0.729 18.115 19.000 -0.259 0.000 0.818 107 A HN 0.527 nan 8.150 nan 0.000 0.443 108 S N -0.356 115.240 115.700 -0.173 0.000 2.399 108 S HA -0.241 4.229 4.470 -0.001 0.000 0.231 108 S C 1.892 176.389 174.600 -0.171 0.000 1.022 108 S CA 1.515 59.613 58.200 -0.170 0.000 0.983 108 S CB -0.495 62.606 63.200 -0.165 0.000 0.803 108 S HN 0.715 nan 8.310 nan 0.000 0.480 109 Q N -0.685 118.917 119.800 -0.329 0.000 2.163 109 Q HA 0.197 4.536 4.340 -0.001 0.000 0.198 109 Q C 0.836 176.576 176.000 -0.432 0.000 0.954 109 Q CA 0.962 56.425 55.803 -0.567 0.000 0.851 109 Q CB -0.035 27.889 28.738 -1.356 0.000 0.928 109 Q HN 0.688 nan 8.270 nan 0.000 0.459 110 F N -0.664 119.282 119.950 -0.006 0.000 2.767 110 F HA 0.264 4.791 4.527 -0.000 0.000 0.323 110 F C 0.637 176.369 175.800 -0.114 0.000 1.091 110 F CA -0.555 57.368 58.000 -0.127 0.000 1.192 110 F CB 0.649 39.416 39.000 -0.389 0.000 1.056 110 F HN -0.236 nan 8.300 nan 0.000 0.571 111 S N 0.865 116.632 115.700 0.113 0.000 2.528 111 S HA 0.081 4.551 4.470 -0.001 0.000 0.277 111 S C 0.943 175.632 174.600 0.148 0.000 1.297 111 S CA -0.381 57.850 58.200 0.052 0.000 1.052 111 S CB 0.424 63.597 63.200 -0.045 0.000 0.917 111 S HN 0.149 nan 8.310 nan 0.000 0.492 112 D N 2.682 123.071 120.400 -0.019 0.000 2.349 112 D HA 0.046 4.686 4.640 -0.001 0.000 0.224 112 D C 0.509 176.848 176.300 0.065 0.000 1.029 112 D CA 0.206 54.148 54.000 -0.096 0.000 0.879 112 D CB -0.056 40.660 40.800 -0.139 0.000 0.906 112 D HN 0.459 nan 8.370 nan 0.000 0.528 113 C N 1.584 120.953 119.300 0.116 0.000 2.463 113 C HA 0.174 4.634 4.460 -0.001 0.000 0.380 113 C C 2.337 177.481 174.990 0.255 0.000 1.264 113 C CA -0.265 58.850 59.018 0.161 0.000 2.161 113 C CB 0.429 28.250 27.740 0.135 0.000 2.515 113 C HN 0.320 nan 8.230 nan 0.000 0.565 114 S N 2.925 118.746 115.700 0.202 0.000 2.469 114 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 114 S C 1.631 176.222 174.600 -0.015 0.000 0.998 114 S CA 1.402 59.650 58.200 0.081 0.000 0.957 114 S CB -0.618 62.614 63.200 0.054 0.000 0.764 114 S HN 1.211 nan 8.310 nan 0.000 0.514 115 S N 1.858 117.599 115.700 0.068 0.000 2.500 115 S HA 0.126 4.595 4.470 -0.001 0.000 0.239 115 S C 1.922 176.523 174.600 0.002 0.000 0.989 115 S CA 0.582 58.821 58.200 0.064 0.000 0.951 115 S CB -0.785 62.528 63.200 0.187 0.000 0.759 115 S HN 0.793 nan 8.310 nan 0.000 0.523 116 A N 3.356 126.154 122.820 -0.036 0.000 1.958 116 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 116 A C 2.244 179.685 177.584 -0.238 0.000 1.178 116 A CA 1.953 53.922 52.037 -0.114 0.000 0.642 116 A CB -0.817 18.147 19.000 -0.061 0.000 0.816 116 A HN 0.882 nan 8.150 nan 0.000 0.453 117 K N -0.764 119.451 120.400 -0.307 0.000 2.288 117 K HA 0.218 4.537 4.320 -0.001 0.000 0.201 117 K C 1.342 177.852 176.600 -0.150 0.000 1.048 117 K CA 1.122 57.239 56.287 -0.284 0.000 0.956 117 K CB -0.267 32.047 32.500 -0.311 0.000 0.746 117 K HN 0.276 nan 8.250 nan 0.000 0.461 118 A N 1.819 124.587 122.820 -0.088 0.000 2.411 118 A HA 0.207 4.526 4.320 -0.001 0.000 0.251 118 A C -0.109 177.472 177.584 -0.005 0.000 1.317 118 A CA -0.413 51.605 52.037 -0.032 0.000 0.904 118 A CB -0.455 18.548 19.000 0.004 0.000 0.993 118 A HN 0.427 nan 8.150 nan 0.000 0.504 119 R N -2.068 118.411 120.500 -0.035 0.000 3.651 119 R HA -0.239 4.101 4.340 -0.001 0.000 0.292 119 R C 1.098 177.442 176.300 0.073 0.000 1.161 119 R CA 0.592 56.688 56.100 -0.006 0.000 0.787 119 R CB -2.369 27.934 30.300 0.004 0.000 1.249 119 R HN 1.636 nan 8.270 nan 0.000 0.476 120 G N 0.107 108.955 108.800 0.079 0.000 2.199 120 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.254 120 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.254 120 G C -0.121 174.957 174.900 0.296 0.000 0.982 120 G CA 0.336 45.550 45.100 0.189 0.000 0.632 120 G HN 0.563 nan 8.290 nan 0.000 0.529 121 D N 0.424 120.942 120.400 0.196 0.000 2.383 121 D HA 0.431 5.071 4.640 -0.001 0.000 0.252 121 D C 1.589 177.991 176.300 0.170 0.000 1.166 121 D CA -0.243 53.862 54.000 0.175 0.000 0.879 121 D CB 0.359 41.221 40.800 0.103 0.000 1.164 121 D HN 0.169 nan 8.370 nan 0.000 0.462 122 L N 3.222 124.560 121.223 0.192 0.000 2.585 122 L HA 0.346 4.685 4.340 -0.001 0.000 0.226 122 L C 1.541 178.497 176.870 0.143 0.000 1.113 122 L CA 0.208 55.136 54.840 0.146 0.000 0.876 122 L CB -0.760 41.373 42.059 0.123 0.000 1.072 122 L HN 0.751 nan 8.230 nan 0.000 0.468 123 G N 0.470 109.347 108.800 0.128 0.000 2.741 123 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.222 123 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.222 123 G C -0.240 174.727 174.900 0.111 0.000 1.364 123 G CA -0.454 44.703 45.100 0.095 0.000 0.866 123 G HN 0.427 nan 8.290 nan 0.000 0.555 124 A N -0.336 122.513 122.820 0.048 0.000 2.316 124 A HA 0.943 5.263 4.320 -0.001 0.000 0.284 124 A C -0.183 177.447 177.584 0.075 0.000 1.115 124 A CA 0.594 52.599 52.037 -0.052 0.000 0.812 124 A CB 0.329 19.283 19.000 -0.077 0.000 1.064 124 A HN 2.103 nan 8.150 nan 0.000 0.489 125 F N -0.325 119.645 119.950 0.033 0.000 2.601 125 F HA 0.759 5.286 4.527 -0.001 0.000 0.309 125 F C -0.079 175.825 175.800 0.173 0.000 1.089 125 F CA -0.782 57.270 58.000 0.087 0.000 0.940 125 F CB 1.060 40.118 39.000 0.098 0.000 1.273 125 F HN 0.366 nan 8.300 nan 0.000 0.450 126 S N 0.931 116.861 115.700 0.383 0.000 2.707 126 S HA 0.497 4.966 4.470 -0.001 0.000 0.276 126 S C -0.080 174.785 174.600 0.442 0.000 1.179 126 S CA -0.968 57.452 58.200 0.367 0.000 0.992 126 S CB 0.678 63.993 63.200 0.191 0.000 1.030 126 S HN 0.522 nan 8.310 nan 0.000 0.554 127 R N 0.554 121.161 120.500 0.179 0.000 2.640 127 R HA 0.246 4.586 4.340 -0.001 0.000 0.270 127 R C 1.382 177.718 176.300 0.059 0.000 1.024 127 R CA 1.048 57.149 56.100 0.000 0.000 1.085 127 R CB -0.496 29.682 30.300 -0.204 0.000 0.963 127 R HN 1.064 nan 8.270 nan 0.000 0.426 128 G N 1.911 110.741 108.800 0.051 0.000 2.383 128 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.229 128 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.229 128 G C 0.923 175.850 174.900 0.045 0.000 1.089 128 G CA 0.321 45.444 45.100 0.038 0.000 0.640 128 G HN 0.598 nan 8.290 nan 0.000 0.510 129 Q N -0.129 119.722 119.800 0.084 0.000 2.224 129 Q HA 0.199 4.538 4.340 -0.001 0.000 0.203 129 Q C 1.307 177.269 176.000 -0.064 0.000 0.970 129 Q CA 0.747 56.575 55.803 0.043 0.000 0.865 129 Q CB 0.009 28.816 28.738 0.115 0.000 0.922 129 Q HN 0.502 nan 8.270 nan 0.000 0.445 130 M N 0.468 120.001 119.600 -0.110 0.000 2.705 130 M HA 0.251 4.730 4.480 -0.001 0.000 0.311 130 M C -0.252 175.999 176.300 -0.081 0.000 1.214 130 M CA -0.554 54.610 55.300 -0.226 0.000 0.920 130 M CB 1.399 33.726 32.600 -0.454 0.000 1.687 130 M HN -0.014 nan 8.290 nan 0.000 0.481 131 Q N 1.170 120.920 119.800 -0.084 0.000 2.349 131 Q HA -0.002 4.337 4.340 -0.001 0.000 0.287 131 Q C 1.052 177.091 176.000 0.065 0.000 1.044 131 Q CA 0.145 55.949 55.803 0.001 0.000 0.918 131 Q CB 1.094 29.839 28.738 0.013 0.000 1.242 131 Q HN 0.465 nan 8.270 nan 0.000 0.405 132 K N 3.149 123.585 120.400 0.060 0.000 2.034 132 K HA -0.198 4.122 4.320 -0.001 0.000 0.214 132 K C -0.928 175.728 176.600 0.093 0.000 1.051 132 K CA 2.021 58.350 56.287 0.069 0.000 0.931 132 K CB -1.040 31.488 32.500 0.048 0.000 0.715 132 K HN 0.510 nan 8.250 nan 0.000 0.446 133 P HA -0.149 nan 4.420 nan 0.000 0.218 133 P C 1.498 178.858 177.300 0.099 0.000 1.149 133 P CA 1.117 64.283 63.100 0.109 0.000 0.817 133 P CB -0.234 31.550 31.700 0.141 0.000 0.785 134 F N 1.404 121.327 119.950 -0.045 0.000 2.187 134 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 134 F C 2.508 178.300 175.800 -0.013 0.000 1.091 134 F CA 1.241 59.166 58.000 -0.124 0.000 1.308 134 F CB -0.272 38.556 39.000 -0.288 0.000 1.030 134 F HN -0.145 nan 8.300 nan 0.000 0.487 135 E N 0.174 120.518 120.200 0.240 0.000 2.051 135 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 135 E C 1.707 178.497 176.600 0.316 0.000 0.991 135 E CA 1.814 58.419 56.400 0.341 0.000 0.799 135 E CB -0.255 29.600 29.700 0.258 0.000 0.748 135 E HN 0.339 nan 8.360 nan 0.000 0.449 136 D N 0.547 121.044 120.400 0.161 0.000 2.106 136 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 136 D C 1.873 178.225 176.300 0.087 0.000 0.997 136 D CA 1.872 55.942 54.000 0.117 0.000 0.834 136 D CB -0.533 40.308 40.800 0.069 0.000 0.956 136 D HN 0.340 nan 8.370 nan 0.000 0.448 137 A N 0.165 122.983 122.820 -0.003 0.000 2.019 137 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 137 A C 2.390 179.912 177.584 -0.104 0.000 1.164 137 A CA 1.807 53.803 52.037 -0.069 0.000 0.644 137 A CB -0.449 18.466 19.000 -0.140 0.000 0.805 137 A HN 0.154 nan 8.150 nan 0.000 0.449 138 S N -0.968 114.661 115.700 -0.118 0.000 2.345 138 S HA -0.045 4.425 4.470 -0.001 0.000 0.219 138 S C 1.520 176.051 174.600 -0.116 0.000 1.031 138 S CA 1.281 59.410 58.200 -0.118 0.000 0.984 138 S CB -0.506 62.732 63.200 0.064 0.000 0.874 138 S HN 0.567 nan 8.310 nan 0.000 0.451 139 F N 1.701 121.652 119.950 0.002 0.000 2.333 139 F HA 0.017 4.544 4.527 -0.001 0.000 0.300 139 F C 2.245 178.030 175.800 -0.026 0.000 1.083 139 F CA 0.716 58.708 58.000 -0.013 0.000 1.395 139 F CB -0.290 38.721 39.000 0.018 0.000 1.056 139 F HN 0.195 nan 8.300 nan 0.000 0.529 140 A N -0.312 122.577 122.820 0.114 0.000 2.218 140 A HA 0.206 4.526 4.320 -0.001 0.000 0.209 140 A C 0.863 178.449 177.584 0.004 0.000 1.168 140 A CA 0.039 52.109 52.037 0.055 0.000 0.804 140 A CB -0.604 18.424 19.000 0.045 0.000 0.834 140 A HN 0.193 nan 8.150 nan 0.000 0.482 141 L N 0.578 121.779 121.223 -0.036 0.000 2.375 141 L HA 0.335 4.675 4.340 -0.001 0.000 0.271 141 L C 0.531 177.362 176.870 -0.066 0.000 1.107 141 L CA -0.628 54.176 54.840 -0.061 0.000 0.806 141 L CB 0.874 42.875 42.059 -0.097 0.000 1.146 141 L HN 0.270 nan 8.230 nan 0.000 0.447 142 R N 0.150 120.617 120.500 -0.055 0.000 2.577 142 R HA 0.247 4.587 4.340 -0.001 0.000 0.269 142 R C 0.102 176.355 176.300 -0.078 0.000 1.084 142 R CA -0.530 55.536 56.100 -0.056 0.000 1.163 142 R CB 0.631 30.908 30.300 -0.038 0.000 1.100 142 R HN 0.664 nan 8.270 nan 0.000 0.547 143 T N -1.058 113.448 114.554 -0.079 0.000 2.916 143 T HA 0.258 4.607 4.350 -0.001 0.000 0.303 143 T C 1.214 175.867 174.700 -0.079 0.000 1.025 143 T CA 0.415 62.460 62.100 -0.091 0.000 1.142 143 T CB 0.848 69.662 68.868 -0.089 0.000 0.947 143 T HN 0.803 nan 8.240 nan 0.000 0.544 144 G N 2.212 110.957 108.800 -0.093 0.000 2.225 144 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.254 144 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.254 144 G C -0.028 174.818 174.900 -0.090 0.000 0.988 144 G CA 0.367 45.416 45.100 -0.086 0.000 0.625 144 G HN 1.042 nan 8.290 nan 0.000 0.527 145 E N 0.144 120.291 120.200 -0.089 0.000 2.349 145 E HA 0.609 4.959 4.350 -0.001 0.000 0.265 145 E C 0.230 176.767 176.600 -0.104 0.000 1.064 145 E CA -0.636 55.718 56.400 -0.077 0.000 0.886 145 E CB 0.506 30.171 29.700 -0.060 0.000 1.036 145 E HN 0.386 nan 8.360 nan 0.000 0.413 146 M N 2.872 122.426 119.600 -0.077 0.000 2.383 146 M HA 0.269 4.748 4.480 -0.001 0.000 0.325 146 M C -0.458 175.832 176.300 -0.017 0.000 1.092 146 M CA -0.511 54.745 55.300 -0.072 0.000 0.961 146 M CB 1.513 34.083 32.600 -0.049 0.000 1.672 146 M HN 0.568 nan 8.290 nan 0.000 0.438 147 S N 3.129 118.826 115.700 -0.005 0.000 2.624 147 S HA 0.720 5.189 4.470 -0.001 0.000 0.263 147 S C 0.380 175.011 174.600 0.052 0.000 1.287 147 S CA -0.353 57.855 58.200 0.013 0.000 0.990 147 S CB 1.015 64.211 63.200 -0.007 0.000 0.950 147 S HN 0.883 nan 8.310 nan 0.000 0.561 148 G N -0.162 108.668 108.800 0.050 0.000 2.509 148 G HA2 0.529 4.488 3.960 -0.001 0.000 0.269 148 G HA3 0.529 4.488 3.960 -0.001 0.000 0.269 148 G C -2.894 172.039 174.900 0.054 0.000 1.416 148 G CA -1.831 43.306 45.100 0.061 0.000 1.052 148 G HN 0.601 nan 8.290 nan 0.000 0.542 149 P HA 0.229 nan 4.420 nan 0.000 0.263 149 P C -0.605 176.651 177.300 -0.072 0.000 1.195 149 P CA -0.016 63.039 63.100 -0.075 0.000 0.762 149 P CB 1.013 32.625 31.700 -0.147 0.000 0.799 150 V N 5.890 125.768 119.914 -0.060 0.000 2.384 150 V HA 0.342 4.462 4.120 -0.001 0.000 0.287 150 V C -0.159 175.974 176.094 0.066 0.000 1.020 150 V CA -0.386 61.945 62.300 0.051 0.000 0.850 150 V CB 0.517 32.367 31.823 0.046 0.000 0.987 150 V HN 0.335 nan 8.190 nan 0.000 0.436 151 F N 3.656 123.721 119.950 0.192 0.000 2.410 151 F HA 0.639 5.166 4.527 -0.001 0.000 0.349 151 F C 0.837 176.779 175.800 0.237 0.000 1.117 151 F CA -0.190 57.941 58.000 0.219 0.000 1.104 151 F CB 1.789 40.874 39.000 0.143 0.000 1.122 151 F HN 0.591 nan 8.300 nan 0.000 0.483 152 T N -1.732 113.088 114.554 0.444 0.000 2.831 152 T HA 0.247 4.597 4.350 -0.001 0.000 0.287 152 T C 0.549 175.415 174.700 0.278 0.000 1.070 152 T CA -0.672 61.635 62.100 0.345 0.000 1.010 152 T CB 1.455 70.548 68.868 0.375 0.000 1.264 152 T HN 0.431 nan 8.240 nan 0.000 0.532 153 D N 0.288 120.803 120.400 0.192 0.000 2.190 153 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 153 D C 1.919 178.265 176.300 0.076 0.000 0.992 153 D CA 1.742 55.817 54.000 0.125 0.000 0.854 153 D CB -0.260 40.590 40.800 0.085 0.000 0.936 153 D HN 0.448 nan 8.370 nan 0.000 0.462 154 S N -1.289 114.473 115.700 0.103 0.000 2.446 154 S HA 0.411 4.881 4.470 -0.001 0.000 0.225 154 S C 0.971 175.517 174.600 -0.089 0.000 1.016 154 S CA 0.517 58.731 58.200 0.023 0.000 0.943 154 S CB 0.650 63.903 63.200 0.088 0.000 0.786 154 S HN 0.605 nan 8.310 nan 0.000 0.508 155 G N 0.537 109.328 108.800 -0.015 0.000 2.334 155 G HA2 0.177 4.137 3.960 -0.001 0.000 0.249 155 G HA3 0.177 4.137 3.960 -0.001 0.000 0.249 155 G C -1.785 173.154 174.900 0.065 0.000 1.327 155 G CA -1.002 44.058 45.100 -0.066 0.000 0.979 155 G HN 0.172 nan 8.290 nan 0.000 0.471 156 I N 1.749 122.302 120.570 -0.028 0.000 2.404 156 I HA 0.486 4.655 4.170 -0.001 0.000 0.293 156 I C -0.181 175.884 176.117 -0.088 0.000 0.992 156 I CA -0.800 60.442 61.300 -0.097 0.000 1.149 156 I CB 1.746 39.615 38.000 -0.218 0.000 1.315 156 I HN 0.423 nan 8.210 nan 0.000 0.446 157 H N 5.915 125.014 119.070 0.048 0.000 2.621 157 H HA 0.608 5.163 4.556 -0.001 0.000 0.360 157 H C -0.885 174.528 175.328 0.141 0.000 1.163 157 H CA -0.819 55.341 56.048 0.186 0.000 1.194 157 H CB 2.763 32.779 29.762 0.424 0.000 1.649 157 H HN 0.343 nan 8.280 nan 0.000 0.532 158 I N 2.599 123.373 120.570 0.339 0.000 2.441 158 I HA 0.282 4.451 4.170 -0.001 0.000 0.295 158 I C -0.129 176.263 176.117 0.458 0.000 0.994 158 I CA -0.411 61.092 61.300 0.339 0.000 1.144 158 I CB 1.654 39.879 38.000 0.376 0.000 1.314 158 I HN 0.257 nan 8.210 nan 0.000 0.445 159 I N 6.291 127.018 120.570 0.262 0.000 2.465 159 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 159 I C -1.082 174.997 176.117 -0.063 0.000 1.014 159 I CA -0.826 60.562 61.300 0.146 0.000 1.093 159 I CB 2.160 40.090 38.000 -0.117 0.000 1.267 159 I HN 0.323 nan 8.210 nan 0.000 0.431 160 L N 6.884 127.955 121.223 -0.253 0.000 2.319 160 L HA 0.478 4.818 4.340 -0.001 0.000 0.281 160 L C -0.075 176.649 176.870 -0.244 0.000 1.005 160 L CA -0.295 54.275 54.840 -0.450 0.000 0.828 160 L CB 1.229 42.651 42.059 -1.061 0.000 1.227 160 L HN 0.565 nan 8.230 nan 0.000 0.415 161 R N 2.434 122.818 120.500 -0.194 0.000 2.248 161 R HA 0.248 4.588 4.340 -0.001 0.000 0.328 161 R C 0.530 176.735 176.300 -0.158 0.000 1.067 161 R CA 0.712 56.710 56.100 -0.170 0.000 0.924 161 R CB 0.738 30.931 30.300 -0.178 0.000 1.013 161 R HN 0.895 nan 8.270 nan 0.000 0.454 162 T N -0.014 114.456 114.554 -0.140 0.000 3.040 162 T HA 0.148 4.497 4.350 -0.001 0.000 0.252 162 T C 0.527 175.162 174.700 -0.108 0.000 1.064 162 T CA 0.103 62.136 62.100 -0.112 0.000 1.110 162 T CB 0.263 69.084 68.868 -0.079 0.000 0.921 162 T HN 0.626 nan 8.240 nan 0.000 0.480 163 E N 0.000 120.116 120.200 -0.139 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 163 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 163 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440