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 2iur_1_H DATA FIRST_RESID 59 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG LA 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 59 H HA 0.000 nan 4.556 nan 0.000 0.296 59 H C 0.000 175.318 175.328 -0.016 0.000 0.993 59 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 59 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 60 I N 0.791 121.348 120.570 -0.023 0.000 2.264 60 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 60 I C 2.826 178.939 176.117 -0.006 0.000 1.111 60 I CA 2.287 63.576 61.300 -0.019 0.000 1.382 60 I CB -1.338 36.642 38.000 -0.035 0.000 1.060 60 I HN 0.736 nan 8.210 nan 0.000 0.418 61 S N 0.685 116.353 115.700 -0.053 0.000 2.469 61 S HA -0.076 4.394 4.470 -0.000 0.000 0.238 61 S C 1.762 176.464 174.600 0.169 0.000 0.998 61 S CA 0.781 58.965 58.200 -0.026 0.000 0.957 61 S CB -0.587 62.504 63.200 -0.182 0.000 0.764 61 S HN 0.525 nan 8.310 nan 0.000 0.514 62 L N 0.416 121.673 121.223 0.057 0.000 2.585 62 L HA 0.342 4.682 4.340 -0.000 0.000 0.226 62 L C -0.029 176.864 176.870 0.038 0.000 1.113 62 L CA -0.046 54.817 54.840 0.039 0.000 0.876 62 L CB -0.186 41.834 42.059 -0.064 0.000 1.072 62 L HN 0.227 nan 8.230 nan 0.000 0.468 63 N N 0.469 119.201 118.700 0.053 0.000 2.762 63 N HA 0.198 4.938 4.740 -0.000 0.000 0.252 63 N C -2.059 173.476 175.510 0.042 0.000 1.269 63 N CA -1.018 52.050 53.050 0.031 0.000 0.799 63 N CB 1.469 39.962 38.487 0.011 0.000 1.173 63 N HN -0.136 nan 8.380 nan 0.000 0.516 64 P HA -0.084 nan 4.420 nan 0.000 0.219 64 P C 0.581 177.867 177.300 -0.025 0.000 1.146 64 P CA 1.140 64.259 63.100 0.033 0.000 0.808 64 P CB 0.532 32.250 31.700 0.030 0.000 0.779 65 D N -0.747 119.645 120.400 -0.014 0.000 2.264 65 D HA -0.046 4.593 4.640 -0.000 0.000 0.208 65 D C 1.740 178.027 176.300 -0.021 0.000 0.966 65 D CA 0.799 54.786 54.000 -0.021 0.000 0.864 65 D CB -0.397 40.394 40.800 -0.014 0.000 0.933 65 D HN 0.264 nan 8.370 nan 0.000 0.499 66 L N -0.326 120.888 121.223 -0.014 0.000 2.567 66 L HA 0.268 4.607 4.340 -0.000 0.000 0.225 66 L C 1.149 178.007 176.870 -0.020 0.000 1.119 66 L CA -0.250 54.582 54.840 -0.014 0.000 0.871 66 L CB -0.043 42.011 42.059 -0.008 0.000 1.036 66 L HN -0.118 nan 8.230 nan 0.000 0.459 67 A N 0.139 122.941 122.820 -0.030 0.000 2.242 67 A HA 0.268 4.588 4.320 -0.000 0.000 0.304 67 A C -0.109 177.440 177.584 -0.060 0.000 1.100 67 A CA -0.461 51.552 52.037 -0.042 0.000 0.860 67 A CB 0.163 19.135 19.000 -0.047 0.000 1.168 67 A HN 0.246 nan 8.150 nan 0.000 0.503 68 N N -0.484 118.182 118.700 -0.057 0.000 2.468 68 N HA 0.362 5.102 4.740 -0.000 0.000 0.265 68 N C 1.305 176.761 175.510 -0.090 0.000 1.199 68 N CA 0.790 53.807 53.050 -0.055 0.000 0.928 68 N CB 0.809 39.277 38.487 -0.032 0.000 1.059 68 N HN 0.724 nan 8.380 nan 0.000 0.467 69 E N 2.453 122.609 120.200 -0.073 0.000 2.097 69 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 69 E C 1.167 177.715 176.600 -0.086 0.000 1.000 69 E CA 2.011 58.362 56.400 -0.083 0.000 0.804 69 E CB -0.714 28.955 29.700 -0.052 0.000 0.740 69 E HN 0.772 nan 8.360 nan 0.000 0.454 70 D N -0.272 120.094 120.400 -0.056 0.000 2.178 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 70 D C 1.917 178.190 176.300 -0.045 0.000 0.980 70 D CA 1.462 55.441 54.000 -0.036 0.000 0.842 70 D CB -0.251 40.541 40.800 -0.013 0.000 0.948 70 D HN 0.763 nan 8.370 nan 0.000 0.472 71 E N 0.298 120.452 120.200 -0.077 0.000 2.072 71 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 71 E C 1.900 178.322 176.600 -0.297 0.000 0.982 71 E CA 0.591 56.941 56.400 -0.082 0.000 0.803 71 E CB 0.207 29.883 29.700 -0.040 0.000 0.755 71 E HN -0.015 nan 8.360 nan 0.000 0.453 72 V N 1.829 121.442 119.914 -0.501 0.000 2.548 72 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 72 V C 1.321 177.261 176.094 -0.256 0.000 1.055 72 V CA 1.456 63.256 62.300 -0.833 0.000 1.065 72 V CB -0.432 31.033 31.823 -0.596 0.000 0.681 72 V HN 0.289 nan 8.190 nan 0.000 0.462 73 N N 0.067 118.700 118.700 -0.112 0.000 2.370 73 N HA 0.055 4.795 4.740 -0.000 0.000 0.198 73 N C 0.505 176.039 175.510 0.040 0.000 1.156 73 N CA 0.240 53.285 53.050 -0.009 0.000 0.839 73 N CB 0.304 38.778 38.487 -0.023 0.000 0.989 73 N HN 0.386 nan 8.380 nan 0.000 0.468 74 S N -0.849 114.898 115.700 0.080 0.000 2.525 74 S HA 0.203 4.673 4.470 -0.000 0.000 0.290 74 S C 1.332 176.062 174.600 0.216 0.000 1.152 74 S CA -0.691 57.581 58.200 0.120 0.000 1.072 74 S CB 0.785 64.052 63.200 0.111 0.000 1.027 74 S HN 0.298 nan 8.310 nan 0.000 0.500 75 c N 2.507 121.197 118.600 0.150 0.000 2.437 75 c HA 0.022 4.592 4.570 -0.000 0.000 0.283 75 c C 1.684 175.892 174.090 0.196 0.000 1.424 75 c CA 0.205 56.627 56.329 0.155 0.000 1.782 75 c CB -1.174 41.381 42.510 0.075 0.000 1.833 75 c HN 0.803 nan 8.230 nan 0.000 0.532 76 D N -1.117 119.398 120.400 0.191 0.000 2.349 76 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 76 D C 0.555 177.003 176.300 0.247 0.000 1.016 76 D CA 0.031 54.142 54.000 0.185 0.000 0.870 76 D CB -0.239 40.652 40.800 0.150 0.000 0.917 76 D HN 0.631 nan 8.370 nan 0.000 0.524 77 Y N 2.318 122.682 120.300 0.107 0.000 2.811 77 Y HA -0.174 4.376 4.550 -0.000 0.000 0.334 77 Y C 1.851 177.721 175.900 -0.050 0.000 1.247 77 Y CA -0.707 57.399 58.100 0.009 0.000 1.526 77 Y CB 0.612 38.974 38.460 -0.163 0.000 1.284 77 Y HN 0.097 nan 8.280 nan 0.000 0.586 78 W N 6.590 127.684 121.300 -0.343 0.000 2.342 78 W HA -0.230 4.430 4.660 0.000 0.000 0.297 78 W C 1.277 177.652 176.519 -0.240 0.000 1.213 78 W CA 1.456 58.661 57.345 -0.234 0.000 1.251 78 W CB -0.568 28.764 29.460 -0.215 0.000 1.136 78 W HN 0.668 nan 8.180 nan 0.000 0.526 79 R N 0.024 119.638 120.500 -1.477 0.000 2.299 79 R HA -0.026 4.313 4.340 -0.000 0.000 0.197 79 R C 0.744 176.826 176.300 -0.365 0.000 0.971 79 R CA 0.967 56.345 56.100 -1.203 0.000 1.030 79 R CB -1.019 28.249 30.300 -1.720 0.000 0.932 79 R HN 0.059 nan 8.270 nan 0.000 0.477 80 H N 0.882 119.871 119.070 -0.135 0.000 2.727 80 H HA 0.112 4.668 4.556 -0.000 0.000 0.312 80 H C 0.948 176.337 175.328 0.102 0.000 1.204 80 H CA -0.917 55.182 56.048 0.084 0.000 1.122 80 H CB 0.116 29.937 29.762 0.098 0.000 1.453 80 H HN 0.452 nan 8.280 nan 0.000 0.514 81 c N -1.612 117.136 118.600 0.246 0.000 2.594 81 c HA 0.598 5.168 4.570 -0.000 0.000 0.265 81 c C 1.585 175.706 174.090 0.052 0.000 1.351 81 c CA 0.206 56.630 56.329 0.158 0.000 1.744 81 c CB -0.647 41.970 42.510 0.178 0.000 1.890 81 c HN 0.507 nan 8.230 nan 0.000 0.551 82 A N 0.622 123.382 122.820 -0.101 0.000 3.176 82 A HA 0.626 4.945 4.320 -0.000 0.000 0.265 82 A C -0.400 176.757 177.584 -0.711 0.000 0.936 82 A CA -0.056 51.730 52.037 -0.418 0.000 1.033 82 A CB -0.096 18.640 19.000 -0.441 0.000 1.158 82 A HN 0.296 nan 8.150 nan 0.000 0.485 83 V N 1.102 120.804 119.914 -0.354 0.000 2.407 83 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 83 V C -0.697 175.270 176.094 -0.211 0.000 1.037 83 V CA -0.347 61.798 62.300 -0.258 0.000 0.900 83 V CB 1.627 33.392 31.823 -0.096 0.000 0.983 83 V HN 0.577 nan 8.190 nan 0.000 0.459 84 D N 3.364 123.631 120.400 -0.221 0.000 2.462 84 D HA 0.669 5.309 4.640 -0.000 0.000 0.245 84 D C 0.044 176.183 176.300 -0.269 0.000 1.122 84 D CA 0.718 54.571 54.000 -0.247 0.000 0.864 84 D CB 1.189 41.818 40.800 -0.285 0.000 1.098 84 D HN 0.907 nan 8.370 nan 0.000 0.541 85 G N 1.752 110.381 108.800 -0.286 0.000 2.357 85 G HA2 0.084 4.044 3.960 -0.000 0.000 0.289 85 G HA3 0.084 4.044 3.960 -0.000 0.000 0.289 85 G C -1.266 173.470 174.900 -0.275 0.000 1.302 85 G CA -1.093 43.808 45.100 -0.332 0.000 0.936 85 G HN 0.235 nan 8.290 nan 0.000 0.513 86 F N 0.888 120.940 119.950 0.170 0.000 2.420 86 F HA 0.519 5.046 4.527 0.000 0.000 0.352 86 F C 1.309 177.079 175.800 -0.051 0.000 1.108 86 F CA -0.719 57.287 58.000 0.010 0.000 1.162 86 F CB 1.021 39.987 39.000 -0.055 0.000 1.118 86 F HN 0.204 nan 8.300 nan 0.000 0.510 87 L N 3.498 124.763 121.223 0.070 0.000 2.462 87 L HA -0.039 4.301 4.340 -0.000 0.000 0.272 87 L C 0.919 177.780 176.870 -0.015 0.000 1.166 87 L CA -0.416 54.403 54.840 -0.034 0.000 0.880 87 L CB 0.465 42.461 42.059 -0.105 0.000 1.142 87 L HN 0.944 nan 8.230 nan 0.000 0.473 88 c N 0.451 119.041 118.600 -0.017 0.000 2.419 88 c HA -0.147 4.423 4.570 -0.000 0.000 0.281 88 c C 2.772 176.854 174.090 -0.013 0.000 1.336 88 c CA 1.147 57.462 56.329 -0.023 0.000 1.770 88 c CB -0.923 41.590 42.510 0.006 0.000 1.929 88 c HN 1.034 nan 8.230 nan 0.000 0.509 89 S N -1.178 114.521 115.700 -0.003 0.000 2.507 89 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 89 S C 1.172 175.763 174.600 -0.015 0.000 0.988 89 S CA 1.317 59.514 58.200 -0.004 0.000 0.944 89 S CB -0.705 62.498 63.200 0.005 0.000 0.762 89 S HN 0.706 nan 8.310 nan 0.000 0.526 90 c N 0.214 118.802 118.600 -0.020 0.000 2.906 90 c HA 0.421 4.991 4.570 -0.000 0.000 0.274 90 c C 1.445 175.511 174.090 -0.040 0.000 1.257 90 c CA -0.654 55.660 56.329 -0.024 0.000 1.695 90 c CB -1.506 40.995 42.510 -0.015 0.000 1.958 90 c HN 0.689 nan 8.230 nan 0.000 0.619 91 c N 0.623 119.196 118.600 -0.045 0.000 2.994 91 c HA 0.497 5.067 4.570 -0.000 0.000 0.284 91 c C 1.819 175.908 174.090 -0.002 0.000 1.404 91 c CA 0.424 56.716 56.329 -0.062 0.000 1.775 91 c CB -1.366 41.050 42.510 -0.156 0.000 2.458 91 c HN 0.772 nan 8.230 nan 0.000 0.593 92 G N 0.753 109.551 108.800 -0.003 0.000 2.175 92 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.244 92 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.244 92 G C 0.359 175.265 174.900 0.010 0.000 0.982 92 G CA 0.177 45.281 45.100 0.006 0.000 0.641 92 G HN 0.786 nan 8.290 nan 0.000 0.527 93 G N -1.084 107.723 108.800 0.011 0.000 2.857 93 G HA2 0.920 4.879 3.960 -0.000 0.000 0.217 93 G HA3 0.920 4.879 3.960 -0.000 0.000 0.217 93 G C 0.203 175.104 174.900 0.002 0.000 1.357 93 G CA 0.901 46.007 45.100 0.010 0.000 1.033 93 G HN 1.425 nan 8.290 nan 0.000 0.571 94 T N -5.042 109.514 114.554 0.004 0.000 2.742 94 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 94 T C 1.192 175.902 174.700 0.017 0.000 1.025 94 T CA 0.411 62.513 62.100 0.002 0.000 1.020 94 T CB 1.080 69.945 68.868 -0.005 0.000 1.317 94 T HN 0.223 nan 8.240 nan 0.000 0.538 95 T N 1.344 115.912 114.554 0.024 0.000 2.803 95 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 95 T C 1.619 176.341 174.700 0.037 0.000 1.052 95 T CA 2.073 64.207 62.100 0.056 0.000 1.136 95 T CB -0.656 68.251 68.868 0.065 0.000 0.864 95 T HN 0.960 nan 8.240 nan 0.000 0.467 96 T N -0.226 114.334 114.554 0.011 0.000 3.145 96 T HA 0.285 4.635 4.350 -0.000 0.000 0.281 96 T C 0.303 174.995 174.700 -0.015 0.000 1.003 96 T CA -0.417 61.678 62.100 -0.008 0.000 0.901 96 T CB 0.096 68.952 68.868 -0.019 0.000 1.112 96 T HN 0.386 nan 8.240 nan 0.000 0.535 97 T N -0.613 113.939 114.554 -0.003 0.000 2.881 97 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 97 T C -0.056 174.650 174.700 0.009 0.000 1.000 97 T CA -0.681 61.417 62.100 -0.004 0.000 0.978 97 T CB 0.697 69.562 68.868 -0.006 0.000 0.997 97 T HN 0.221 nan 8.240 nan 0.000 0.443 98 c N 4.578 123.185 118.600 0.012 0.000 2.676 98 c HA 0.397 4.967 4.570 -0.000 0.000 0.416 98 c C -1.712 172.397 174.090 0.033 0.000 1.299 98 c CA -0.527 55.821 56.329 0.032 0.000 2.048 98 c CB -0.351 42.177 42.510 0.030 0.000 2.713 98 c HN 0.711 nan 8.230 nan 0.000 0.624 99 P HA 0.125 nan 4.420 nan 0.000 0.268 99 P C -2.483 174.823 177.300 0.010 0.000 1.208 99 P CA -0.604 62.530 63.100 0.057 0.000 0.777 99 P CB -0.314 31.481 31.700 0.158 0.000 0.875 100 P HA 0.004 nan 4.420 nan 0.000 0.261 100 P C 0.942 178.204 177.300 -0.063 0.000 1.173 100 P CA 1.586 64.668 63.100 -0.029 0.000 0.760 100 P CB -0.113 31.573 31.700 -0.025 0.000 0.783 101 G N 1.801 110.565 108.800 -0.061 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 0.181 175.014 174.900 -0.112 0.000 0.977 101 G CA 0.259 45.311 45.100 -0.080 0.000 0.652 101 G HN 0.821 nan 8.290 nan 0.000 0.531 102 S N -0.877 114.762 115.700 -0.101 0.000 2.568 102 S HA 0.847 5.316 4.470 -0.000 0.000 0.302 102 S C -0.384 174.205 174.600 -0.018 0.000 1.082 102 S CA 0.108 58.255 58.200 -0.087 0.000 1.009 102 S CB 2.686 65.823 63.200 -0.106 0.000 1.069 102 S HN 0.569 nan 8.310 nan 0.000 0.500 103 T N 3.408 117.966 114.554 0.006 0.000 2.829 103 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 103 T C -2.868 171.863 174.700 0.053 0.000 0.999 103 T CA -1.362 60.753 62.100 0.024 0.000 0.983 103 T CB 1.517 70.402 68.868 0.028 0.000 0.968 103 T HN 0.451 nan 8.240 nan 0.000 0.446 104 P HA 0.166 nan 4.420 nan 0.000 0.271 104 P C -0.248 177.128 177.300 0.126 0.000 1.218 104 P CA -0.484 62.657 63.100 0.068 0.000 0.780 104 P CB 0.318 32.015 31.700 -0.006 0.000 0.901 105 S N 3.090 118.921 115.700 0.218 0.000 2.548 105 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 105 S C -1.557 173.232 174.600 0.315 0.000 1.315 105 S CA -0.850 57.514 58.200 0.273 0.000 1.050 105 S CB 0.267 63.665 63.200 0.331 0.000 0.918 105 S HN 0.369 nan 8.310 nan 0.000 0.497 106 P HA 0.176 nan 4.420 nan 0.000 0.236 106 P C 0.377 177.807 177.300 0.217 0.000 1.177 106 P CA 0.303 63.526 63.100 0.205 0.000 0.773 106 P CB -0.267 31.521 31.700 0.146 0.000 0.878 107 I N -3.169 117.531 120.570 0.217 0.000 3.002 107 I HA 0.759 4.928 4.170 -0.000 0.000 0.310 107 I C -0.429 175.618 176.117 -0.116 0.000 1.087 107 I CA -1.215 60.156 61.300 0.118 0.000 1.017 107 I CB 2.432 40.640 38.000 0.347 0.000 1.226 107 I HN -0.200 nan 8.210 nan 0.000 0.443 111 G N 0.801 109.699 108.800 0.163 0.000 2.340 111 G HA2 0.605 4.565 3.960 -0.000 0.000 0.299 111 G HA3 0.605 4.565 3.960 -0.000 0.000 0.299 111 G C -1.297 173.682 174.900 0.131 0.000 1.291 111 G CA 0.019 45.226 45.100 0.178 0.000 0.841 111 G HN 1.149 nan 8.290 nan 0.000 0.500 112 T N -2.738 111.903 114.554 0.144 0.000 2.918 112 T HA 0.694 5.044 4.350 -0.000 0.000 0.286 112 T C -0.526 174.297 174.700 0.206 0.000 1.026 112 T CA -0.676 61.515 62.100 0.151 0.000 1.031 112 T CB 1.580 70.518 68.868 0.116 0.000 1.046 112 T HN 0.955 nan 8.240 nan 0.000 0.479 113 c N 1.622 120.388 118.600 0.276 0.000 2.626 113 c HA 0.627 5.197 4.570 -0.000 0.000 0.310 113 c C -0.303 174.046 174.090 0.431 0.000 1.191 113 c CA -0.826 55.714 56.329 0.353 0.000 1.517 113 c CB 0.762 43.489 42.510 0.361 0.000 2.102 113 c HN 1.150 nan 8.230 nan 0.000 0.479 114 H N 2.290 121.506 119.070 0.243 0.000 2.646 114 H HA 0.324 4.880 4.556 -0.000 0.000 0.325 114 H C 0.087 175.425 175.328 0.018 0.000 1.075 114 H CA 0.584 56.694 56.048 0.103 0.000 1.421 114 H CB 0.567 30.349 29.762 0.032 0.000 1.461 114 H HN 0.627 nan 8.280 nan 0.000 0.525 115 N N 6.640 124.823 118.700 -0.862 0.000 2.462 115 N HA 0.132 4.872 4.740 -0.000 0.000 0.242 115 N C -2.083 172.800 175.510 -1.045 0.000 1.010 115 N CA -2.412 49.863 53.050 -1.293 0.000 0.939 115 N CB 1.306 38.850 38.487 -1.571 0.000 1.127 115 N HN 0.479 nan 8.380 nan 0.000 0.509 116 P HA -0.061 nan 4.420 nan 0.000 0.233 116 P C 0.578 177.604 177.300 -0.457 0.000 1.167 116 P CA 1.006 63.829 63.100 -0.461 0.000 0.770 116 P CB 0.276 31.779 31.700 -0.330 0.000 0.837 117 H N 0.891 119.769 119.070 -0.320 0.000 2.403 117 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 117 H C 1.168 176.384 175.328 -0.187 0.000 1.059 117 H CA 1.754 57.677 56.048 -0.208 0.000 1.363 117 H CB -0.230 29.412 29.762 -0.200 0.000 1.410 117 H HN 0.349 nan 8.280 nan 0.000 0.528 118 D N -1.580 118.729 120.400 -0.151 0.000 2.469 118 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 118 D C 1.569 177.792 176.300 -0.127 0.000 1.135 118 D CA 0.536 54.473 54.000 -0.106 0.000 0.834 118 D CB 0.261 41.021 40.800 -0.067 0.000 1.009 118 D HN 0.334 nan 8.370 nan 0.000 0.507 119 G N 0.389 109.057 108.800 -0.220 0.000 2.162 119 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.260 119 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.260 119 G C 0.120 174.961 174.900 -0.099 0.000 0.976 119 G CA 0.508 45.535 45.100 -0.120 0.000 0.655 119 G HN 0.510 nan 8.290 nan 0.000 0.533 120 K N -0.231 120.019 120.400 -0.249 0.000 2.258 120 K HA 0.623 4.943 4.320 -0.000 0.000 0.236 120 K C -1.181 175.227 176.600 -0.320 0.000 1.008 120 K CA -0.973 55.163 56.287 -0.252 0.000 0.869 120 K CB 1.052 33.351 32.500 -0.334 0.000 1.171 120 K HN 0.033 nan 8.250 nan 0.000 0.447 121 D N 0.268 120.468 120.400 -0.334 0.000 2.256 121 D HA 0.345 4.985 4.640 -0.000 0.000 0.246 121 D C -1.381 174.691 176.300 -0.380 0.000 1.042 121 D CA -0.172 53.733 54.000 -0.158 0.000 0.841 121 D CB 0.840 41.630 40.800 -0.017 0.000 1.223 121 D HN 0.236 nan 8.370 nan 0.000 0.470 122 Y N 0.696 121.053 120.300 0.096 0.000 2.499 122 Y HA 0.401 4.951 4.550 -0.000 0.000 0.347 122 Y C -0.369 175.588 175.900 0.096 0.000 0.987 122 Y CA -1.302 56.868 58.100 0.117 0.000 1.044 122 Y CB 1.535 40.136 38.460 0.236 0.000 1.245 122 Y HN 0.197 nan 8.280 nan 0.000 0.461 123 L N 4.686 126.024 121.223 0.191 0.000 2.319 123 L HA 0.436 4.775 4.340 -0.000 0.000 0.280 123 L C -1.099 175.795 176.870 0.041 0.000 1.099 123 L CA -0.088 54.806 54.840 0.091 0.000 0.828 123 L CB -0.115 41.973 42.059 0.048 0.000 1.150 123 L HN 0.367 nan 8.230 nan 0.000 0.442 124 I N 3.729 124.258 120.570 -0.068 0.000 2.530 124 I HA 0.351 4.521 4.170 -0.000 0.000 0.297 124 I C -0.088 175.803 176.117 -0.377 0.000 1.011 124 I CA -0.435 60.694 61.300 -0.285 0.000 1.107 124 I CB 1.604 39.297 38.000 -0.512 0.000 1.285 124 I HN 0.584 nan 8.210 nan 0.000 0.436 125 S N 5.346 120.840 115.700 -0.343 0.000 2.456 125 S HA 0.517 4.987 4.470 -0.000 0.000 0.316 125 S C -1.062 173.367 174.600 -0.284 0.000 1.089 125 S CA -0.357 57.683 58.200 -0.267 0.000 1.101 125 S CB 0.223 63.392 63.200 -0.052 0.000 0.995 125 S HN 0.327 nan 8.310 nan 0.000 0.468 126 Y N 5.268 125.473 120.300 -0.157 0.000 2.802 126 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 126 Y C 1.187 177.006 175.900 -0.135 0.000 1.193 126 Y CA -0.662 57.387 58.100 -0.086 0.000 1.427 126 Y CB 0.108 38.520 38.460 -0.081 0.000 1.357 126 Y HN 0.593 nan 8.280 nan 0.000 0.501 127 H N 1.519 120.647 119.070 0.096 0.000 2.551 127 H HA 0.175 4.730 4.556 -0.001 0.000 0.358 127 H C -0.528 174.908 175.328 0.180 0.000 1.151 127 H CA -0.208 55.906 56.048 0.110 0.000 1.374 127 H CB 1.274 31.075 29.762 0.064 0.000 1.473 127 H HN 0.508 nan 8.280 nan 0.000 0.574 128 D N 0.596 121.204 120.400 0.348 0.000 2.326 128 D HA 0.237 4.877 4.640 -0.000 0.000 0.251 128 D C -0.240 176.191 176.300 0.218 0.000 1.023 128 D CA -0.238 53.957 54.000 0.325 0.000 0.966 128 D CB 1.513 42.589 40.800 0.459 0.000 1.156 128 D HN 0.375 nan 8.370 nan 0.000 0.494 129 c N 0.854 119.523 118.600 0.115 0.000 2.376 129 c HA 0.707 5.277 4.570 -0.000 0.000 0.335 129 c C 0.125 174.250 174.090 0.058 0.000 1.229 129 c CA -0.542 55.837 56.329 0.084 0.000 1.867 129 c CB 0.368 42.927 42.510 0.082 0.000 2.319 129 c HN 0.577 nan 8.230 nan 0.000 0.515 130 c N 0.630 119.272 118.600 0.071 0.000 3.080 130 c HA 0.885 5.455 4.570 -0.000 0.000 0.307 130 c C 0.967 175.071 174.090 0.023 0.000 1.311 130 c CA 0.370 56.743 56.329 0.072 0.000 1.533 130 c CB 0.907 43.485 42.510 0.113 0.000 1.970 130 c HN 1.301 nan 8.230 nan 0.000 0.467 131 G N 1.391 110.205 108.800 0.023 0.000 2.141 131 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.231 131 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.231 131 G C -0.433 174.428 174.900 -0.065 0.000 0.984 131 G CA 0.247 45.342 45.100 -0.009 0.000 0.660 131 G HN 0.741 nan 8.290 nan 0.000 0.525 132 K N 0.296 120.635 120.400 -0.102 0.000 2.482 132 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 132 K C 0.639 177.230 176.600 -0.015 0.000 0.969 132 K CA -0.259 55.927 56.287 -0.169 0.000 0.842 132 K CB 1.734 33.914 32.500 -0.534 0.000 1.359 132 K HN 0.242 nan 8.250 nan 0.000 0.441 133 T N -1.004 113.561 114.554 0.019 0.000 2.766 133 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 133 T C 0.551 175.346 174.700 0.158 0.000 1.024 133 T CA -0.876 61.274 62.100 0.084 0.000 1.018 133 T CB 0.668 69.563 68.868 0.045 0.000 1.002 133 T HN 0.607 nan 8.240 nan 0.000 0.532 134 A N 0.024 122.910 122.820 0.111 0.000 2.567 134 A HA 0.171 4.490 4.320 -0.000 0.000 0.240 134 A C 1.842 179.287 177.584 -0.232 0.000 1.053 134 A CA -0.113 51.945 52.037 0.035 0.000 0.755 134 A CB -0.776 18.305 19.000 0.135 0.000 0.978 134 A HN 1.175 nan 8.150 nan 0.000 0.507 135 c N 2.346 120.628 118.600 -0.530 0.000 2.446 135 c HA 0.281 4.851 4.570 -0.000 0.000 0.277 135 c C 2.223 175.872 174.090 -0.736 0.000 1.275 135 c CA 1.607 57.575 56.329 -0.603 0.000 1.727 135 c CB -1.450 40.632 42.510 -0.714 0.000 2.010 135 c HN 2.131 nan 8.230 nan 0.000 0.486 136 G N 0.278 108.134 108.800 -1.573 0.000 2.217 136 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 136 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 136 G C 0.169 174.735 174.900 -0.557 0.000 0.990 136 G CA 0.417 44.831 45.100 -1.144 0.000 0.627 136 G HN 0.685 nan 8.290 nan 0.000 0.522 137 R N -1.212 119.054 120.500 -0.390 0.000 2.604 137 R HA 0.617 4.957 4.340 -0.000 0.000 0.287 137 R C 0.913 177.284 176.300 0.119 0.000 0.970 137 R CA 0.027 56.085 56.100 -0.071 0.000 0.946 137 R CB 1.183 31.426 30.300 -0.094 0.000 1.127 137 R HN 0.672 nan 8.270 nan 0.000 0.473 138 c N 2.004 120.669 118.600 0.109 0.000 3.896 138 c HA -0.141 4.429 4.570 -0.000 0.000 0.300 138 c C 0.535 174.716 174.090 0.151 0.000 1.322 138 c CA 0.414 56.803 56.329 0.102 0.000 2.130 138 c CB -2.382 40.158 42.510 0.049 0.000 1.363 138 c HN 0.780 nan 8.230 nan 0.000 0.642 139 Q N -0.096 119.827 119.800 0.205 0.000 2.297 139 Q HA 0.434 4.774 4.340 -0.000 0.000 0.267 139 Q C 0.052 176.039 176.000 -0.021 0.000 1.006 139 Q CA 0.281 56.127 55.803 0.072 0.000 0.896 139 Q CB 0.495 29.279 28.738 0.076 0.000 1.186 139 Q HN 0.808 nan 8.270 nan 0.000 0.392 140 c N 3.524 122.069 118.600 -0.091 0.000 2.562 140 c HA 0.512 5.081 4.570 -0.000 0.000 0.332 140 c C 0.175 174.192 174.090 -0.121 0.000 1.201 140 c CA -0.742 55.540 56.329 -0.080 0.000 1.803 140 c CB 1.425 43.888 42.510 -0.078 0.000 2.328 140 c HN 0.985 nan 8.230 nan 0.000 0.500 141 N N 0.653 119.297 118.700 -0.092 0.000 2.636 141 N HA 0.151 4.891 4.740 -0.000 0.000 0.287 141 N C -0.391 175.069 175.510 -0.083 0.000 1.817 141 N CA -0.039 52.945 53.050 -0.111 0.000 0.842 141 N CB 0.492 38.917 38.487 -0.104 0.000 1.353 141 N HN 0.873 nan 8.380 nan 0.000 0.500 142 T N -1.647 112.860 114.554 -0.078 0.000 2.913 142 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 142 T C 0.454 175.102 174.700 -0.086 0.000 1.008 142 T CA -0.325 61.744 62.100 -0.051 0.000 1.067 142 T CB 1.720 70.584 68.868 -0.007 0.000 0.996 142 T HN 0.069 nan 8.240 nan 0.000 0.513 143 Q N 0.281 120.049 119.800 -0.053 0.000 2.023 143 Q HA 0.169 4.509 4.340 -0.000 0.000 0.211 143 Q C -0.247 175.737 176.000 -0.025 0.000 0.787 143 Q CA -0.185 55.583 55.803 -0.059 0.000 1.035 143 Q CB 0.800 29.511 28.738 -0.046 0.000 1.221 143 Q HN 0.777 nan 8.270 nan 0.000 0.443 144 T N 1.768 116.321 114.554 -0.002 0.000 2.829 144 T HA 0.100 4.450 4.350 -0.000 0.000 0.293 144 T C 0.778 175.499 174.700 0.035 0.000 0.970 144 T CA 0.329 62.448 62.100 0.031 0.000 1.168 144 T CB 0.190 69.097 68.868 0.066 0.000 0.911 144 T HN 0.336 nan 8.240 nan 0.000 0.535 145 R N 0.084 120.604 120.500 0.034 0.000 4.000 145 R HA -0.149 4.191 4.340 -0.000 0.000 0.362 145 R C 0.372 176.690 176.300 0.028 0.000 1.183 145 R CA 0.786 56.910 56.100 0.040 0.000 1.011 145 R CB -0.849 29.488 30.300 0.061 0.000 1.501 145 R HN 0.654 nan 8.270 nan 0.000 0.553 146 E N 1.656 121.859 120.200 0.004 0.000 2.373 146 E HA 0.118 4.468 4.350 -0.000 0.000 0.267 146 E C -0.220 176.383 176.600 0.005 0.000 1.032 146 E CA 0.362 56.757 56.400 -0.008 0.000 0.889 146 E CB 0.612 30.284 29.700 -0.047 0.000 0.984 146 E HN 0.048 nan 8.360 nan 0.000 0.425 147 R N 3.238 123.742 120.500 0.006 0.000 2.867 147 R HA 0.511 4.851 4.340 -0.000 0.000 0.268 147 R C -2.318 173.895 176.300 -0.146 0.000 1.014 147 R CA -2.204 53.858 56.100 -0.063 0.000 0.946 147 R CB 0.850 31.106 30.300 -0.073 0.000 1.208 147 R HN 0.406 nan 8.270 nan 0.000 0.477 148 P HA 0.113 nan 4.420 nan 0.000 0.277 148 P C 0.766 177.506 177.300 -0.933 0.000 1.276 148 P CA -0.154 62.524 63.100 -0.704 0.000 0.788 148 P CB 0.350 31.655 31.700 -0.658 0.000 1.114 149 G N -0.620 107.592 108.800 -0.981 0.000 2.559 149 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.216 149 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.216 149 G C 0.839 175.686 174.900 -0.089 0.000 1.126 149 G CA 0.516 45.358 45.100 -0.430 0.000 0.778 149 G HN 0.628 nan 8.290 nan 0.000 0.543 150 Y N -0.305 119.968 120.300 -0.045 0.000 2.578 150 Y HA 0.373 4.923 4.550 -0.000 0.000 0.297 150 Y C 0.740 176.671 175.900 0.053 0.000 1.176 150 Y CA -0.607 57.493 58.100 0.000 0.000 1.315 150 Y CB -0.127 38.321 38.460 -0.019 0.000 1.031 150 Y HN 0.207 nan 8.280 nan 0.000 0.524 151 E N 0.312 120.448 120.200 -0.107 0.000 3.167 151 E HA 0.114 4.464 4.350 -0.000 0.000 0.212 151 E C -0.170 176.493 176.600 0.104 0.000 1.143 151 E CA -0.447 55.989 56.400 0.060 0.000 1.002 151 E CB -0.103 29.605 29.700 0.012 0.000 1.315 151 E HN 0.272 nan 8.360 nan 0.000 0.422 152 F N 0.416 120.350 119.950 -0.028 0.000 2.134 152 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 152 F C 1.134 176.902 175.800 -0.052 0.000 1.097 152 F CA 1.295 59.226 58.000 -0.115 0.000 1.264 152 F CB 0.092 38.926 39.000 -0.276 0.000 1.001 152 F HN 0.320 nan 8.300 nan 0.000 0.479 153 F N -0.468 119.605 119.950 0.204 0.000 2.811 153 F HA 0.070 4.597 4.527 -0.000 0.000 0.301 153 F C 1.505 177.280 175.800 -0.041 0.000 1.151 153 F CA 0.346 58.347 58.000 0.001 0.000 1.412 153 F CB -0.356 38.621 39.000 -0.039 0.000 1.113 153 F HN -0.104 nan 8.300 nan 0.000 0.579 154 L N -1.196 120.103 121.223 0.126 0.000 2.667 154 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 154 L C 0.468 177.381 176.870 0.072 0.000 1.138 154 L CA 0.083 54.973 54.840 0.083 0.000 0.921 154 L CB -0.213 41.890 42.059 0.073 0.000 1.180 154 L HN 0.161 nan 8.230 nan 0.000 0.487 155 H N 1.165 120.199 119.070 -0.060 0.000 2.458 155 H HA 0.155 4.711 4.556 -0.000 0.000 0.330 155 H C -0.033 175.273 175.328 -0.037 0.000 1.111 155 H CA -0.363 55.619 56.048 -0.110 0.000 1.245 155 H CB 1.424 31.059 29.762 -0.211 0.000 1.456 155 H HN 0.136 nan 8.280 nan 0.000 0.488 156 N N 2.815 121.238 118.700 -0.462 0.000 2.197 156 N HA -0.029 4.711 4.740 -0.000 0.000 0.228 156 N C -0.733 174.445 175.510 -0.554 0.000 1.212 156 N CA -0.336 52.487 53.050 -0.378 0.000 0.883 156 N CB 0.389 38.715 38.487 -0.268 0.000 1.107 156 N HN 0.448 nan 8.380 nan 0.000 0.519 157 D N 0.535 120.373 120.400 -0.936 0.000 2.325 157 D HA 0.080 4.719 4.640 -0.000 0.000 0.225 157 D C 0.454 176.449 176.300 -0.508 0.000 1.096 157 D CA 0.104 53.745 54.000 -0.599 0.000 0.844 157 D CB 0.825 41.407 40.800 -0.364 0.000 0.925 157 D HN 0.339 nan 8.370 nan 0.000 0.513 158 V N -1.805 117.725 119.914 -0.640 0.000 3.019 158 V HA 0.508 4.628 4.120 -0.000 0.000 0.317 158 V C 0.016 175.719 176.094 -0.652 0.000 1.094 158 V CA -1.290 60.668 62.300 -0.571 0.000 1.000 158 V CB 1.992 33.430 31.823 -0.641 0.000 1.060 158 V HN -0.238 nan 8.190 nan 0.000 0.443 159 N N 1.403 119.799 118.700 -0.507 0.000 2.402 159 N HA 0.228 4.967 4.740 -0.000 0.000 0.252 159 N C 0.011 175.310 175.510 -0.351 0.000 1.118 159 N CA -0.292 52.543 53.050 -0.358 0.000 0.945 159 N CB 0.221 38.600 38.487 -0.180 0.000 1.147 159 N HN 0.879 nan 8.380 nan 0.000 0.495 160 W N 2.129 123.404 121.300 -0.042 0.000 2.961 160 W HA 0.061 4.721 4.660 -0.000 0.000 0.240 160 W C 1.393 177.972 176.519 0.100 0.000 1.305 160 W CA -0.415 56.938 57.345 0.013 0.000 1.465 160 W CB 0.161 29.611 29.460 -0.017 0.000 1.135 160 W HN 0.561 nan 8.180 nan 0.000 0.688 161 c N 1.034 119.795 118.600 0.268 0.000 2.539 161 c HA -0.088 4.482 4.570 -0.000 0.000 0.271 161 c C 2.672 176.854 174.090 0.153 0.000 1.412 161 c CA 0.429 56.896 56.329 0.230 0.000 1.729 161 c CB -1.835 40.822 42.510 0.245 0.000 1.739 161 c HN 0.519 nan 8.230 nan 0.000 0.570 162 M N 0.264 119.922 119.600 0.097 0.000 2.346 162 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 162 M C 1.603 177.955 176.300 0.087 0.000 1.064 162 M CA 2.296 57.626 55.300 0.049 0.000 1.083 162 M CB -0.353 32.228 32.600 -0.032 0.000 1.399 162 M HN 0.208 nan 8.290 nan 0.000 0.435 163 A N 0.433 123.335 122.820 0.136 0.000 2.470 163 A HA 0.325 4.645 4.320 -0.000 0.000 0.251 163 A C 0.203 177.859 177.584 0.119 0.000 1.245 163 A CA -0.607 51.509 52.037 0.131 0.000 0.932 163 A CB -0.274 18.827 19.000 0.168 0.000 1.037 163 A HN 0.552 nan 8.150 nan 0.000 0.522 164 N N 0.139 118.911 118.700 0.120 0.000 2.399 164 N HA 0.003 4.743 4.740 -0.000 0.000 0.250 164 N C 0.864 176.420 175.510 0.077 0.000 1.272 164 N CA 0.098 53.209 53.050 0.103 0.000 0.928 164 N CB 0.726 39.280 38.487 0.111 0.000 1.158 164 N HN 0.509 nan 8.380 nan 0.000 0.463 165 E N 0.746 120.984 120.200 0.063 0.000 2.097 165 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 165 E C 0.093 176.719 176.600 0.043 0.000 1.000 165 E CA 1.141 57.569 56.400 0.047 0.000 0.804 165 E CB 0.200 29.923 29.700 0.037 0.000 0.740 165 E HN 0.418 nan 8.360 nan 0.000 0.454 166 N N -0.458 118.270 118.700 0.046 0.000 2.399 166 N HA 0.036 4.776 4.740 -0.000 0.000 0.280 166 N C -0.350 175.199 175.510 0.065 0.000 1.008 166 N CA 0.061 53.138 53.050 0.046 0.000 0.894 166 N CB 1.764 40.270 38.487 0.031 0.000 1.273 166 N HN 0.028 nan 8.380 nan 0.000 0.486 167 S N 0.965 116.707 115.700 0.071 0.000 2.631 167 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 167 S C 0.502 175.173 174.600 0.118 0.000 0.958 167 S CA -0.223 58.033 58.200 0.093 0.000 0.920 167 S CB -0.343 62.901 63.200 0.073 0.000 0.776 167 S HN 0.475 nan 8.310 nan 0.000 0.517 168 T N 3.745 118.360 114.554 0.103 0.000 2.867 168 T HA 0.202 4.551 4.350 -0.000 0.000 0.297 168 T C -0.485 174.325 174.700 0.183 0.000 0.989 168 T CA -0.124 62.053 62.100 0.128 0.000 1.159 168 T CB -0.139 68.780 68.868 0.085 0.000 0.928 168 T HN 0.380 nan 8.240 nan 0.000 0.538 169 F N 3.690 123.699 119.950 0.099 0.000 2.438 169 F HA 0.315 4.841 4.527 -0.001 0.000 0.356 169 F C 0.956 176.881 175.800 0.209 0.000 1.099 169 F CA -0.513 57.565 58.000 0.131 0.000 1.185 169 F CB 0.722 39.774 39.000 0.087 0.000 1.115 169 F HN 0.717 nan 8.300 nan 0.000 0.526 170 H N 5.016 123.663 119.070 -0.705 0.000 2.367 170 H HA 0.284 4.839 4.556 -0.001 0.000 0.304 170 H C -0.026 174.900 175.328 -0.669 0.000 1.023 170 H CA 1.131 56.877 56.048 -0.503 0.000 1.342 170 H CB 0.398 30.007 29.762 -0.255 0.000 1.486 170 H HN 0.707 nan 8.280 nan 0.000 0.596 171 c N -2.123 115.926 118.600 -0.919 0.000 3.295 171 c HA 0.703 5.272 4.570 -0.000 0.000 0.341 171 c C -0.302 173.659 174.090 -0.214 0.000 1.418 171 c CA -0.317 55.699 56.329 -0.521 0.000 1.240 171 c CB 1.417 43.724 42.510 -0.339 0.000 1.562 171 c HN 0.494 nan 8.230 nan 0.000 0.457 172 T N -0.408 114.195 114.554 0.082 0.000 2.883 172 T HA 0.844 5.194 4.350 -0.000 0.000 0.296 172 T C -0.736 174.032 174.700 0.113 0.000 1.117 172 T CA 0.338 62.556 62.100 0.197 0.000 1.006 172 T CB 2.086 71.145 68.868 0.320 0.000 1.191 172 T HN 1.418 nan 8.240 nan 0.000 0.508 173 T N 0.313 114.961 114.554 0.157 0.000 2.671 173 T HA 0.655 5.005 4.350 -0.000 0.000 0.300 173 T C -1.693 173.135 174.700 0.214 0.000 1.238 173 T CA -0.462 61.721 62.100 0.138 0.000 1.020 173 T CB 1.325 70.259 68.868 0.111 0.000 1.503 173 T HN 0.534 nan 8.240 nan 0.000 0.497 174 S N 1.233 117.050 115.700 0.195 0.000 2.733 174 S HA 0.586 5.056 4.470 -0.000 0.000 0.307 174 S C -0.898 173.667 174.600 -0.058 0.000 1.127 174 S CA -0.558 57.671 58.200 0.049 0.000 1.097 174 S CB 1.249 64.555 63.200 0.177 0.000 1.003 174 S HN 0.580 nan 8.310 nan 0.000 0.477 175 V N 4.295 124.151 119.914 -0.096 0.000 2.394 175 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 175 V C 0.052 176.078 176.094 -0.112 0.000 1.031 175 V CA -0.750 61.513 62.300 -0.063 0.000 0.881 175 V CB 1.419 33.251 31.823 0.014 0.000 0.982 175 V HN 0.812 nan 8.190 nan 0.000 0.451 176 L N 5.469 126.633 121.223 -0.099 0.000 2.315 176 L HA 0.269 4.609 4.340 -0.000 0.000 0.283 176 L C 0.821 177.683 176.870 -0.013 0.000 1.089 176 L CA 0.164 54.960 54.840 -0.072 0.000 0.833 176 L CB 1.239 43.246 42.059 -0.086 0.000 1.170 176 L HN 0.560 nan 8.230 nan 0.000 0.442 177 V N 4.630 124.552 119.914 0.014 0.000 2.426 177 V HA 0.407 4.527 4.120 -0.000 0.000 0.242 177 V C 1.062 177.198 176.094 0.070 0.000 1.036 177 V CA 0.993 63.311 62.300 0.029 0.000 1.044 177 V CB -0.163 31.668 31.823 0.014 0.000 0.688 177 V HN 0.970 nan 8.190 nan 0.000 0.462 178 G N -1.361 107.520 108.800 0.135 0.000 2.320 178 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 178 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 178 G C -1.552 173.483 174.900 0.225 0.000 1.306 178 G CA -0.953 44.252 45.100 0.176 0.000 0.836 178 G HN 0.081 nan 8.290 nan 0.000 0.517 179 L N 0.946 122.224 121.223 0.091 0.000 2.485 179 L HA 0.457 4.796 4.340 -0.000 0.000 0.275 179 L C 1.423 178.236 176.870 -0.095 0.000 1.207 179 L CA 0.040 54.786 54.840 -0.157 0.000 0.855 179 L CB 0.794 42.747 42.059 -0.177 0.000 1.114 179 L HN 0.884 nan 8.230 nan 0.000 0.485 180 A N 0.000 122.734 122.820 -0.143 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 180 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486