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 2i0r_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 0.000 175.316 175.328 -0.020 0.000 0.993 59 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 59 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 60 I N 3.507 123.857 120.570 -0.367 0.000 2.335 60 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 60 I C 2.169 178.296 176.117 0.016 0.000 1.129 60 I CA 2.372 63.571 61.300 -0.169 0.000 1.402 60 I CB -0.380 37.476 38.000 -0.241 0.000 1.069 60 I HN 0.567 nan 8.210 nan 0.000 0.424 61 S N -0.405 115.409 115.700 0.190 0.000 2.547 61 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 61 S C 1.676 176.443 174.600 0.278 0.000 0.980 61 S CA 0.916 59.231 58.200 0.192 0.000 0.941 61 S CB -0.788 62.460 63.200 0.080 0.000 0.763 61 S HN 0.554 nan 8.310 nan 0.000 0.532 62 L N 0.404 121.726 121.223 0.165 0.000 2.585 62 L HA 0.325 4.665 4.340 -0.000 0.000 0.226 62 L C 0.003 176.919 176.870 0.078 0.000 1.113 62 L CA -0.040 54.860 54.840 0.100 0.000 0.876 62 L CB -0.224 41.833 42.059 -0.003 0.000 1.072 62 L HN 0.220 nan 8.230 nan 0.000 0.468 63 N N 0.768 119.520 118.700 0.087 0.000 2.804 63 N HA 0.193 4.933 4.740 -0.000 0.000 0.251 63 N C -1.968 173.576 175.510 0.057 0.000 1.250 63 N CA -1.047 52.032 53.050 0.049 0.000 0.820 63 N CB 1.307 39.806 38.487 0.020 0.000 1.156 63 N HN -0.085 nan 8.380 nan 0.000 0.512 64 P HA -0.090 nan 4.420 nan 0.000 0.219 64 P C 0.483 177.771 177.300 -0.020 0.000 1.146 64 P CA 1.121 64.247 63.100 0.043 0.000 0.808 64 P CB 0.545 32.270 31.700 0.043 0.000 0.779 65 D N -0.566 119.828 120.400 -0.009 0.000 2.310 65 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 65 D C 1.793 178.079 176.300 -0.022 0.000 0.965 65 D CA 0.748 54.736 54.000 -0.020 0.000 0.879 65 D CB -0.367 40.426 40.800 -0.013 0.000 0.921 65 D HN 0.277 nan 8.370 nan 0.000 0.510 66 L N -0.277 120.936 121.223 -0.018 0.000 2.567 66 L HA 0.267 4.607 4.340 -0.000 0.000 0.225 66 L C 1.114 177.967 176.870 -0.029 0.000 1.119 66 L CA -0.251 54.576 54.840 -0.022 0.000 0.871 66 L CB 0.024 42.070 42.059 -0.022 0.000 1.036 66 L HN -0.119 nan 8.230 nan 0.000 0.459 67 A N 0.027 122.827 122.820 -0.033 0.000 2.257 67 A HA 0.234 4.554 4.320 -0.000 0.000 0.289 67 A C 0.176 177.724 177.584 -0.060 0.000 1.095 67 A CA -0.475 51.535 52.037 -0.044 0.000 0.836 67 A CB 0.276 19.247 19.000 -0.049 0.000 1.111 67 A HN 0.180 nan 8.150 nan 0.000 0.497 68 N N 0.042 118.709 118.700 -0.055 0.000 2.483 68 N HA -0.031 4.709 4.740 -0.000 0.000 0.264 68 N C 0.762 176.221 175.510 -0.085 0.000 1.197 68 N CA 0.294 53.312 53.050 -0.053 0.000 0.927 68 N CB 0.641 39.109 38.487 -0.032 0.000 1.065 68 N HN 0.675 nan 8.380 nan 0.000 0.461 69 E N 2.046 122.203 120.200 -0.071 0.000 2.130 69 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 69 E C 0.449 176.999 176.600 -0.084 0.000 0.998 69 E CA 1.244 57.595 56.400 -0.082 0.000 0.806 69 E CB 0.172 29.840 29.700 -0.053 0.000 0.738 69 E HN 0.604 nan 8.360 nan 0.000 0.459 70 D N 0.334 120.701 120.400 -0.055 0.000 2.178 70 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 70 D C 1.753 178.027 176.300 -0.043 0.000 0.980 70 D CA 0.874 54.853 54.000 -0.035 0.000 0.842 70 D CB -0.117 40.675 40.800 -0.012 0.000 0.948 70 D HN 0.304 nan 8.370 nan 0.000 0.472 71 E N 0.335 120.488 120.200 -0.078 0.000 2.051 71 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 71 E C 1.964 178.387 176.600 -0.296 0.000 0.979 71 E CA 0.538 56.886 56.400 -0.086 0.000 0.803 71 E CB 0.258 29.927 29.700 -0.051 0.000 0.761 71 E HN -0.012 nan 8.360 nan 0.000 0.451 72 V N 2.027 121.640 119.914 -0.503 0.000 2.515 72 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 72 V C 1.474 177.424 176.094 -0.240 0.000 1.058 72 V CA 1.451 63.257 62.300 -0.823 0.000 1.064 72 V CB -0.450 31.033 31.823 -0.566 0.000 0.675 72 V HN 0.271 nan 8.190 nan 0.000 0.461 73 N N -0.090 118.544 118.700 -0.109 0.000 2.398 73 N HA 0.040 4.779 4.740 -0.000 0.000 0.188 73 N C 0.698 176.231 175.510 0.038 0.000 1.122 73 N CA 0.273 53.316 53.050 -0.011 0.000 0.866 73 N CB 0.228 38.701 38.487 -0.025 0.000 0.970 73 N HN 0.389 nan 8.380 nan 0.000 0.462 74 S N -0.632 115.114 115.700 0.077 0.000 2.541 74 S HA 0.168 4.638 4.470 -0.000 0.000 0.283 74 S C 1.366 176.095 174.600 0.214 0.000 1.196 74 S CA -0.695 57.577 58.200 0.121 0.000 1.062 74 S CB 0.707 63.979 63.200 0.121 0.000 1.009 74 S HN 0.307 nan 8.310 nan 0.000 0.502 75 c N 2.760 121.449 118.600 0.148 0.000 2.449 75 c HA 0.038 4.607 4.570 -0.000 0.000 0.283 75 c C 1.701 175.910 174.090 0.199 0.000 1.453 75 c CA 0.040 56.462 56.329 0.155 0.000 1.779 75 c CB -1.239 41.315 42.510 0.075 0.000 1.779 75 c HN 0.800 nan 8.230 nan 0.000 0.546 76 D N -0.921 119.597 120.400 0.197 0.000 2.355 76 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 76 D C 0.565 177.021 176.300 0.259 0.000 1.004 76 D CA 0.074 54.191 54.000 0.194 0.000 0.880 76 D CB -0.256 40.641 40.800 0.161 0.000 0.911 76 D HN 0.634 nan 8.370 nan 0.000 0.528 77 Y N 2.148 122.525 120.300 0.129 0.000 2.712 77 Y HA -0.167 4.383 4.550 -0.000 0.000 0.333 77 Y C 1.827 177.707 175.900 -0.033 0.000 1.225 77 Y CA -0.682 57.441 58.100 0.037 0.000 1.499 77 Y CB 0.593 38.988 38.460 -0.109 0.000 1.288 77 Y HN 0.099 nan 8.280 nan 0.000 0.575 78 W N 6.611 127.710 121.300 -0.335 0.000 2.374 78 W HA -0.209 4.451 4.660 0.000 0.000 0.288 78 W C 1.208 177.593 176.519 -0.223 0.000 1.218 78 W CA 1.400 58.617 57.345 -0.213 0.000 1.245 78 W CB -0.519 28.836 29.460 -0.175 0.000 1.126 78 W HN 0.671 nan 8.180 nan 0.000 0.545 79 R N 0.003 119.573 120.500 -1.550 0.000 2.299 79 R HA -0.011 4.329 4.340 -0.000 0.000 0.197 79 R C 0.721 176.783 176.300 -0.397 0.000 0.971 79 R CA 0.846 56.178 56.100 -1.279 0.000 1.030 79 R CB -1.004 28.249 30.300 -1.744 0.000 0.932 79 R HN 0.061 nan 8.270 nan 0.000 0.477 80 H N 0.946 119.926 119.070 -0.150 0.000 2.727 80 H HA 0.106 4.662 4.556 0.000 0.000 0.312 80 H C 1.023 176.407 175.328 0.093 0.000 1.204 80 H CA -0.829 55.264 56.048 0.075 0.000 1.122 80 H CB 0.122 29.939 29.762 0.091 0.000 1.453 80 H HN 0.445 nan 8.280 nan 0.000 0.514 81 c N -1.501 117.239 118.600 0.234 0.000 2.539 81 c HA 0.566 5.136 4.570 -0.000 0.000 0.268 81 c C 1.618 175.737 174.090 0.050 0.000 1.395 81 c CA 0.236 56.657 56.329 0.154 0.000 1.757 81 c CB -0.642 41.975 42.510 0.179 0.000 1.851 81 c HN 0.506 nan 8.230 nan 0.000 0.545 82 A N 0.573 123.330 122.820 -0.106 0.000 2.992 82 A HA 0.621 4.941 4.320 -0.000 0.000 0.263 82 A C -0.361 176.801 177.584 -0.703 0.000 0.928 82 A CA -0.059 51.729 52.037 -0.415 0.000 1.061 82 A CB -0.096 18.643 19.000 -0.434 0.000 1.173 82 A HN 0.303 nan 8.150 nan 0.000 0.482 83 V N 1.187 120.886 119.914 -0.358 0.000 2.407 83 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 83 V C -0.668 175.298 176.094 -0.212 0.000 1.037 83 V CA -0.323 61.821 62.300 -0.260 0.000 0.900 83 V CB 1.543 33.309 31.823 -0.096 0.000 0.983 83 V HN 0.557 nan 8.190 nan 0.000 0.459 84 D N 3.640 123.905 120.400 -0.225 0.000 2.454 84 D HA 0.656 5.296 4.640 -0.000 0.000 0.247 84 D C 0.088 176.223 176.300 -0.276 0.000 1.129 84 D CA 0.711 54.562 54.000 -0.247 0.000 0.877 84 D CB 1.065 41.697 40.800 -0.281 0.000 1.082 84 D HN 0.882 nan 8.370 nan 0.000 0.537 85 G N 1.700 110.330 108.800 -0.283 0.000 2.357 85 G HA2 0.081 4.041 3.960 -0.000 0.000 0.289 85 G HA3 0.081 4.041 3.960 -0.000 0.000 0.289 85 G C -1.223 173.512 174.900 -0.274 0.000 1.302 85 G CA -1.091 43.800 45.100 -0.349 0.000 0.936 85 G HN 0.217 nan 8.290 nan 0.000 0.513 86 F N 0.842 120.898 119.950 0.178 0.000 2.438 86 F HA 0.519 5.046 4.527 0.000 0.000 0.356 86 F C 1.265 177.037 175.800 -0.048 0.000 1.099 86 F CA -0.684 57.324 58.000 0.015 0.000 1.185 86 F CB 0.967 39.935 39.000 -0.053 0.000 1.115 86 F HN 0.185 nan 8.300 nan 0.000 0.526 87 L N 3.568 124.834 121.223 0.073 0.000 2.462 87 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 87 L C 0.910 177.770 176.870 -0.017 0.000 1.166 87 L CA -0.477 54.343 54.840 -0.034 0.000 0.880 87 L CB 0.533 42.523 42.059 -0.115 0.000 1.142 87 L HN 0.945 nan 8.230 nan 0.000 0.473 88 c N 0.465 119.054 118.600 -0.018 0.000 2.411 88 c HA -0.172 4.398 4.570 -0.000 0.000 0.279 88 c C 2.821 176.902 174.090 -0.015 0.000 1.288 88 c CA 1.237 57.550 56.329 -0.025 0.000 1.764 88 c CB -0.956 41.558 42.510 0.006 0.000 1.974 88 c HN 1.041 nan 8.230 nan 0.000 0.498 89 S N -0.982 114.716 115.700 -0.003 0.000 2.507 89 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 89 S C 1.209 175.799 174.600 -0.017 0.000 0.988 89 S CA 1.518 59.715 58.200 -0.005 0.000 0.944 89 S CB -0.761 62.442 63.200 0.006 0.000 0.762 89 S HN 0.712 nan 8.310 nan 0.000 0.526 90 c N 0.252 118.838 118.600 -0.023 0.000 2.791 90 c HA 0.418 4.988 4.570 -0.000 0.000 0.270 90 c C 1.476 175.540 174.090 -0.044 0.000 1.257 90 c CA -0.665 55.646 56.329 -0.029 0.000 1.699 90 c CB -1.623 40.875 42.510 -0.021 0.000 1.904 90 c HN 0.688 nan 8.230 nan 0.000 0.603 91 c N 0.620 119.191 118.600 -0.049 0.000 2.994 91 c HA 0.494 5.064 4.570 -0.000 0.000 0.284 91 c C 1.836 175.925 174.090 -0.002 0.000 1.404 91 c CA 0.440 56.729 56.329 -0.066 0.000 1.775 91 c CB -1.364 41.048 42.510 -0.163 0.000 2.458 91 c HN 0.777 nan 8.230 nan 0.000 0.593 92 G N 0.728 109.526 108.800 -0.003 0.000 2.175 92 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.244 92 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.244 92 G C 0.370 175.277 174.900 0.011 0.000 0.982 92 G CA 0.181 45.286 45.100 0.008 0.000 0.641 92 G HN 0.784 nan 8.290 nan 0.000 0.527 93 G N -1.038 107.769 108.800 0.012 0.000 2.857 93 G HA2 0.905 4.864 3.960 -0.000 0.000 0.217 93 G HA3 0.905 4.864 3.960 -0.000 0.000 0.217 93 G C 0.216 175.118 174.900 0.003 0.000 1.357 93 G CA 0.931 46.038 45.100 0.011 0.000 1.033 93 G HN 1.407 nan 8.290 nan 0.000 0.571 94 T N -4.963 109.594 114.554 0.006 0.000 2.742 94 T HA 0.447 4.797 4.350 -0.000 0.000 0.282 94 T C 1.216 175.927 174.700 0.019 0.000 1.025 94 T CA 0.429 62.532 62.100 0.005 0.000 1.020 94 T CB 1.069 69.936 68.868 -0.002 0.000 1.317 94 T HN 0.223 nan 8.240 nan 0.000 0.538 95 T N 1.318 115.889 114.554 0.028 0.000 2.803 95 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 95 T C 1.607 176.333 174.700 0.043 0.000 1.052 95 T CA 2.002 64.138 62.100 0.060 0.000 1.136 95 T CB -0.640 68.271 68.868 0.071 0.000 0.864 95 T HN 0.960 nan 8.240 nan 0.000 0.467 96 T N -0.115 114.450 114.554 0.018 0.000 3.200 96 T HA 0.291 4.641 4.350 -0.000 0.000 0.284 96 T C 0.267 174.963 174.700 -0.007 0.000 1.009 96 T CA -0.434 61.666 62.100 0.001 0.000 0.907 96 T CB 0.066 68.928 68.868 -0.009 0.000 1.120 96 T HN 0.375 nan 8.240 nan 0.000 0.534 97 T N -0.597 113.959 114.554 0.002 0.000 2.928 97 T HA 0.562 4.911 4.350 -0.000 0.000 0.296 97 T C -0.060 174.646 174.700 0.012 0.000 1.000 97 T CA -0.665 61.435 62.100 -0.001 0.000 0.989 97 T CB 0.611 69.477 68.868 -0.003 0.000 1.005 97 T HN 0.229 nan 8.240 nan 0.000 0.442 98 c N 4.876 123.484 118.600 0.013 0.000 2.676 98 c HA 0.383 4.953 4.570 -0.000 0.000 0.416 98 c C -1.721 172.389 174.090 0.034 0.000 1.299 98 c CA -0.531 55.818 56.329 0.033 0.000 2.048 98 c CB -0.362 42.167 42.510 0.031 0.000 2.713 98 c HN 0.707 nan 8.230 nan 0.000 0.624 99 P HA 0.105 nan 4.420 nan 0.000 0.266 99 P C -2.462 174.846 177.300 0.014 0.000 1.193 99 P CA -0.541 62.596 63.100 0.061 0.000 0.770 99 P CB -0.303 31.498 31.700 0.169 0.000 0.836 100 P HA -0.005 nan 4.420 nan 0.000 0.261 100 P C 0.946 178.210 177.300 -0.060 0.000 1.173 100 P CA 1.594 64.678 63.100 -0.027 0.000 0.760 100 P CB -0.088 31.599 31.700 -0.023 0.000 0.783 101 G N 1.776 110.541 108.800 -0.058 0.000 2.148 101 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 101 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 101 G C 0.168 175.001 174.900 -0.113 0.000 0.981 101 G CA 0.270 45.323 45.100 -0.079 0.000 0.670 101 G HN 0.816 nan 8.290 nan 0.000 0.528 102 S N -0.960 114.679 115.700 -0.101 0.000 2.568 102 S HA 0.840 5.310 4.470 -0.000 0.000 0.302 102 S C -0.402 174.186 174.600 -0.020 0.000 1.082 102 S CA 0.040 58.186 58.200 -0.089 0.000 1.009 102 S CB 2.656 65.792 63.200 -0.107 0.000 1.069 102 S HN 0.563 nan 8.310 nan 0.000 0.500 103 T N 3.484 118.040 114.554 0.003 0.000 2.807 103 T HA 0.567 4.917 4.350 -0.000 0.000 0.279 103 T C -2.831 171.898 174.700 0.048 0.000 0.993 103 T CA -1.291 60.821 62.100 0.021 0.000 0.970 103 T CB 1.458 70.342 68.868 0.025 0.000 0.950 103 T HN 0.432 nan 8.240 nan 0.000 0.441 104 P HA 0.128 nan 4.420 nan 0.000 0.269 104 P C -0.208 177.159 177.300 0.113 0.000 1.209 104 P CA -0.398 62.736 63.100 0.056 0.000 0.776 104 P CB 0.334 32.022 31.700 -0.020 0.000 0.876 105 S N 3.181 119.004 115.700 0.204 0.000 2.548 105 S HA 0.236 4.705 4.470 -0.000 0.000 0.277 105 S C -1.564 173.220 174.600 0.308 0.000 1.315 105 S CA -0.868 57.495 58.200 0.272 0.000 1.050 105 S CB 0.318 63.722 63.200 0.341 0.000 0.918 105 S HN 0.368 nan 8.310 nan 0.000 0.497 106 P HA 0.176 nan 4.420 nan 0.000 0.241 106 P C 0.335 177.774 177.300 0.231 0.000 1.191 106 P CA 0.314 63.537 63.100 0.204 0.000 0.771 106 P CB -0.297 31.491 31.700 0.147 0.000 0.929 107 I N -3.453 117.258 120.570 0.236 0.000 3.042 107 I HA 0.766 4.936 4.170 -0.000 0.000 0.310 107 I C -0.521 175.541 176.117 -0.091 0.000 1.117 107 I CA -1.234 60.141 61.300 0.125 0.000 1.003 107 I CB 2.442 40.648 38.000 0.343 0.000 1.228 107 I HN -0.199 nan 8.210 nan 0.000 0.443 111 G N 0.672 109.566 108.800 0.157 0.000 2.342 111 G HA2 0.577 4.536 3.960 -0.000 0.000 0.297 111 G HA3 0.577 4.536 3.960 -0.000 0.000 0.297 111 G C -1.256 173.723 174.900 0.131 0.000 1.313 111 G CA 0.006 45.215 45.100 0.182 0.000 0.830 111 G HN 1.148 nan 8.290 nan 0.000 0.506 112 T N -2.683 111.955 114.554 0.140 0.000 2.925 112 T HA 0.702 5.052 4.350 -0.000 0.000 0.285 112 T C -0.393 174.429 174.700 0.204 0.000 1.021 112 T CA -0.667 61.522 62.100 0.148 0.000 1.042 112 T CB 1.563 70.498 68.868 0.112 0.000 1.037 112 T HN 0.979 nan 8.240 nan 0.000 0.481 113 c N 1.577 120.340 118.600 0.272 0.000 2.626 113 c HA 0.622 5.192 4.570 -0.000 0.000 0.310 113 c C -0.312 174.034 174.090 0.427 0.000 1.191 113 c CA -0.852 55.687 56.329 0.351 0.000 1.517 113 c CB 0.757 43.487 42.510 0.367 0.000 2.102 113 c HN 1.153 nan 8.230 nan 0.000 0.479 114 H N 2.168 121.385 119.070 0.244 0.000 2.580 114 H HA 0.341 4.897 4.556 -0.000 0.000 0.322 114 H C 0.072 175.420 175.328 0.034 0.000 1.082 114 H CA 0.566 56.676 56.048 0.104 0.000 1.383 114 H CB 0.599 30.378 29.762 0.029 0.000 1.450 114 H HN 0.631 nan 8.280 nan 0.000 0.505 115 N N 6.465 124.671 118.700 -0.823 0.000 2.462 115 N HA 0.135 4.875 4.740 -0.000 0.000 0.242 115 N C -2.108 172.817 175.510 -0.975 0.000 1.010 115 N CA -2.423 49.884 53.050 -1.238 0.000 0.939 115 N CB 1.314 38.874 38.487 -1.545 0.000 1.127 115 N HN 0.483 nan 8.380 nan 0.000 0.509 116 P HA -0.020 nan 4.420 nan 0.000 0.236 116 P C 0.235 177.238 177.300 -0.495 0.000 1.177 116 P CA 0.968 63.812 63.100 -0.427 0.000 0.773 116 P CB 0.328 31.849 31.700 -0.299 0.000 0.878 117 H N 0.817 119.661 119.070 -0.376 0.000 2.436 117 H HA -0.055 4.501 4.556 -0.000 0.000 0.294 117 H C 1.399 176.450 175.328 -0.462 0.000 1.048 117 H CA 1.775 57.638 56.048 -0.308 0.000 1.353 117 H CB -0.181 29.447 29.762 -0.223 0.000 1.414 117 H HN 0.276 nan 8.280 nan 0.000 0.536 118 D N -1.832 118.295 120.400 -0.455 0.000 2.469 118 D HA 0.124 4.764 4.640 -0.000 0.000 0.213 118 D C 1.605 177.733 176.300 -0.287 0.000 1.135 118 D CA 0.503 54.252 54.000 -0.419 0.000 0.834 118 D CB 0.142 40.667 40.800 -0.458 0.000 1.009 118 D HN 0.327 nan 8.370 nan 0.000 0.507 119 G N 0.436 109.031 108.800 -0.341 0.000 2.162 119 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 119 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 119 G C 0.118 174.878 174.900 -0.232 0.000 0.976 119 G CA 0.531 45.494 45.100 -0.229 0.000 0.655 119 G HN 0.507 nan 8.290 nan 0.000 0.533 120 K N 0.265 120.445 120.400 -0.368 0.000 2.185 120 K HA 0.591 4.911 4.320 -0.000 0.000 0.240 120 K C -0.815 175.525 176.600 -0.434 0.000 0.983 120 K CA -0.885 55.193 56.287 -0.349 0.000 0.873 120 K CB 1.183 33.445 32.500 -0.396 0.000 1.118 120 K HN 0.103 nan 8.250 nan 0.000 0.441 121 D N 0.942 121.103 120.400 -0.399 0.000 2.256 121 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 121 D C -0.981 175.066 176.300 -0.421 0.000 1.042 121 D CA -0.226 53.650 54.000 -0.208 0.000 0.841 121 D CB 1.260 42.046 40.800 -0.023 0.000 1.223 121 D HN 0.316 nan 8.370 nan 0.000 0.470 122 Y N 0.385 120.736 120.300 0.084 0.000 2.499 122 Y HA 0.302 4.852 4.550 -0.000 0.000 0.347 122 Y C -0.101 175.854 175.900 0.091 0.000 0.987 122 Y CA -1.220 56.945 58.100 0.109 0.000 1.044 122 Y CB 1.865 40.467 38.460 0.237 0.000 1.245 122 Y HN 0.201 nan 8.280 nan 0.000 0.461 123 L N 4.706 126.040 121.223 0.185 0.000 2.319 123 L HA 0.474 4.813 4.340 -0.000 0.000 0.280 123 L C -1.150 175.738 176.870 0.029 0.000 1.099 123 L CA -0.180 54.709 54.840 0.083 0.000 0.828 123 L CB -0.037 42.048 42.059 0.043 0.000 1.150 123 L HN 0.371 nan 8.230 nan 0.000 0.442 124 I N 3.738 124.257 120.570 -0.085 0.000 2.509 124 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 124 I C -0.194 175.678 176.117 -0.409 0.000 1.020 124 I CA -0.430 60.687 61.300 -0.305 0.000 1.088 124 I CB 1.742 39.415 38.000 -0.546 0.000 1.267 124 I HN 0.541 nan 8.210 nan 0.000 0.430 125 S N 5.399 120.878 115.700 -0.369 0.000 2.456 125 S HA 0.458 4.928 4.470 -0.000 0.000 0.316 125 S C -0.577 173.811 174.600 -0.352 0.000 1.089 125 S CA -0.374 57.633 58.200 -0.321 0.000 1.101 125 S CB 0.444 63.569 63.200 -0.125 0.000 0.995 125 S HN 0.321 nan 8.310 nan 0.000 0.468 126 Y N 3.291 123.481 120.300 -0.184 0.000 2.736 126 Y HA 0.188 4.738 4.550 -0.000 0.000 0.339 126 Y C 1.259 177.090 175.900 -0.114 0.000 1.301 126 Y CA -0.527 57.514 58.100 -0.098 0.000 1.676 126 Y CB -0.256 38.150 38.460 -0.090 0.000 1.725 126 Y HN 0.603 nan 8.280 nan 0.000 0.466 127 H N 0.956 120.075 119.070 0.081 0.000 2.690 127 H HA 0.073 4.629 4.556 -0.000 0.000 0.365 127 H C -0.362 175.068 175.328 0.170 0.000 1.142 127 H CA 0.213 56.321 56.048 0.100 0.000 1.417 127 H CB 0.997 30.792 29.762 0.056 0.000 1.446 127 H HN 0.457 nan 8.280 nan 0.000 0.599 128 D N 0.604 121.210 120.400 0.344 0.000 2.326 128 D HA 0.240 4.880 4.640 -0.000 0.000 0.251 128 D C -0.251 176.173 176.300 0.207 0.000 1.023 128 D CA -0.242 53.944 54.000 0.311 0.000 0.966 128 D CB 1.375 42.429 40.800 0.424 0.000 1.156 128 D HN 0.378 nan 8.370 nan 0.000 0.494 129 c N 0.852 119.518 118.600 0.110 0.000 2.411 129 c HA 0.720 5.289 4.570 -0.000 0.000 0.330 129 c C 0.089 174.214 174.090 0.058 0.000 1.224 129 c CA -0.576 55.803 56.329 0.083 0.000 1.770 129 c CB 0.283 42.845 42.510 0.086 0.000 2.297 129 c HN 0.577 nan 8.230 nan 0.000 0.507 130 c N 0.569 119.210 118.600 0.070 0.000 3.080 130 c HA 0.890 5.460 4.570 -0.000 0.000 0.307 130 c C 1.009 175.112 174.090 0.022 0.000 1.311 130 c CA 0.373 56.745 56.329 0.071 0.000 1.533 130 c CB 0.920 43.499 42.510 0.114 0.000 1.970 130 c HN 1.309 nan 8.230 nan 0.000 0.467 131 G N 1.276 110.091 108.800 0.024 0.000 2.141 131 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 131 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 131 G C -0.421 174.439 174.900 -0.066 0.000 0.982 131 G CA 0.367 45.462 45.100 -0.009 0.000 0.662 131 G HN 0.749 nan 8.290 nan 0.000 0.527 132 K N 0.275 120.612 120.400 -0.105 0.000 2.477 132 K HA 0.587 4.907 4.320 -0.000 0.000 0.255 132 K C 0.673 177.263 176.600 -0.017 0.000 0.952 132 K CA -0.248 55.933 56.287 -0.176 0.000 0.826 132 K CB 1.724 33.896 32.500 -0.547 0.000 1.331 132 K HN 0.247 nan 8.250 nan 0.000 0.437 133 T N -0.964 113.603 114.554 0.022 0.000 2.748 133 T HA 0.289 4.639 4.350 -0.000 0.000 0.304 133 T C 0.553 175.356 174.700 0.172 0.000 1.041 133 T CA -0.853 61.302 62.100 0.092 0.000 1.033 133 T CB 0.656 69.555 68.868 0.051 0.000 0.995 133 T HN 0.604 nan 8.240 nan 0.000 0.536 134 A N 0.138 123.035 122.820 0.128 0.000 2.566 134 A HA 0.169 4.489 4.320 -0.000 0.000 0.245 134 A C 1.852 179.313 177.584 -0.204 0.000 1.056 134 A CA -0.108 51.969 52.037 0.068 0.000 0.757 134 A CB -0.811 18.286 19.000 0.162 0.000 0.979 134 A HN 1.178 nan 8.150 nan 0.000 0.508 135 c N 2.453 120.762 118.600 -0.486 0.000 2.429 135 c HA 0.244 4.814 4.570 -0.000 0.000 0.277 135 c C 2.223 175.872 174.090 -0.736 0.000 1.262 135 c CA 1.629 57.605 56.329 -0.588 0.000 1.733 135 c CB -1.517 40.563 42.510 -0.717 0.000 2.010 135 c HN 2.157 nan 8.230 nan 0.000 0.483 136 G N 0.300 108.140 108.800 -1.600 0.000 2.176 136 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 136 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 136 G C 0.127 174.663 174.900 -0.607 0.000 0.979 136 G CA 0.475 44.831 45.100 -1.241 0.000 0.641 136 G HN 0.701 nan 8.290 nan 0.000 0.530 137 R N -1.342 118.899 120.500 -0.432 0.000 2.604 137 R HA 0.621 4.961 4.340 -0.000 0.000 0.287 137 R C 0.907 177.269 176.300 0.104 0.000 0.970 137 R CA -0.042 56.004 56.100 -0.090 0.000 0.946 137 R CB 1.222 31.460 30.300 -0.103 0.000 1.127 137 R HN 0.650 nan 8.270 nan 0.000 0.473 138 c N 2.026 120.686 118.600 0.099 0.000 3.896 138 c HA -0.140 4.430 4.570 -0.000 0.000 0.300 138 c C 0.551 174.732 174.090 0.153 0.000 1.322 138 c CA 0.409 56.796 56.329 0.096 0.000 2.130 138 c CB -2.373 40.163 42.510 0.043 0.000 1.363 138 c HN 0.788 nan 8.230 nan 0.000 0.642 139 Q N -0.072 119.852 119.800 0.207 0.000 2.297 139 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 139 Q C 0.052 176.045 176.000 -0.011 0.000 1.006 139 Q CA 0.288 56.144 55.803 0.089 0.000 0.896 139 Q CB 0.492 29.290 28.738 0.098 0.000 1.186 139 Q HN 0.812 nan 8.270 nan 0.000 0.392 140 c N 3.417 121.969 118.600 -0.081 0.000 2.667 140 c HA 0.515 5.084 4.570 -0.000 0.000 0.323 140 c C 0.116 174.138 174.090 -0.115 0.000 1.214 140 c CA -0.778 55.507 56.329 -0.074 0.000 1.721 140 c CB 1.522 43.989 42.510 -0.073 0.000 2.275 140 c HN 0.985 nan 8.230 nan 0.000 0.491 141 N N 0.645 119.292 118.700 -0.088 0.000 2.636 141 N HA 0.157 4.897 4.740 -0.000 0.000 0.287 141 N C -0.371 175.089 175.510 -0.083 0.000 1.817 141 N CA -0.027 52.959 53.050 -0.107 0.000 0.842 141 N CB 0.496 38.923 38.487 -0.100 0.000 1.353 141 N HN 0.885 nan 8.380 nan 0.000 0.500 142 T N -1.671 112.836 114.554 -0.078 0.000 2.913 142 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 142 T C 0.462 175.110 174.700 -0.087 0.000 1.008 142 T CA -0.322 61.748 62.100 -0.051 0.000 1.067 142 T CB 1.693 70.557 68.868 -0.007 0.000 0.996 142 T HN 0.061 nan 8.240 nan 0.000 0.513 143 Q N 0.339 120.107 119.800 -0.054 0.000 2.055 143 Q HA 0.170 4.510 4.340 -0.000 0.000 0.226 143 Q C -0.255 175.730 176.000 -0.025 0.000 0.805 143 Q CA -0.188 55.579 55.803 -0.059 0.000 1.072 143 Q CB 0.796 29.506 28.738 -0.046 0.000 1.219 143 Q HN 0.779 nan 8.270 nan 0.000 0.451 144 T N 1.718 116.271 114.554 -0.002 0.000 2.829 144 T HA 0.108 4.458 4.350 -0.000 0.000 0.293 144 T C 0.785 175.506 174.700 0.034 0.000 0.970 144 T CA 0.285 62.403 62.100 0.030 0.000 1.168 144 T CB 0.228 69.135 68.868 0.065 0.000 0.911 144 T HN 0.337 nan 8.240 nan 0.000 0.535 145 R N 0.042 120.562 120.500 0.033 0.000 4.000 145 R HA -0.149 4.191 4.340 -0.000 0.000 0.362 145 R C 0.377 176.695 176.300 0.030 0.000 1.183 145 R CA 0.788 56.912 56.100 0.040 0.000 1.011 145 R CB -0.833 29.504 30.300 0.061 0.000 1.501 145 R HN 0.657 nan 8.270 nan 0.000 0.553 146 E N 1.706 121.910 120.200 0.006 0.000 2.373 146 E HA 0.103 4.453 4.350 -0.000 0.000 0.267 146 E C -0.238 176.366 176.600 0.008 0.000 1.032 146 E CA 0.391 56.788 56.400 -0.005 0.000 0.889 146 E CB 0.601 30.273 29.700 -0.046 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.369 123.876 120.500 0.011 0.000 2.867 147 R HA 0.505 4.845 4.340 -0.000 0.000 0.268 147 R C -2.312 173.900 176.300 -0.146 0.000 1.014 147 R CA -2.225 53.840 56.100 -0.058 0.000 0.946 147 R CB 0.798 31.065 30.300 -0.054 0.000 1.208 147 R HN 0.404 nan 8.270 nan 0.000 0.477 148 P HA 0.089 nan 4.420 nan 0.000 0.275 148 P C 0.786 177.508 177.300 -0.962 0.000 1.270 148 P CA -0.095 62.564 63.100 -0.735 0.000 0.791 148 P CB 0.361 31.606 31.700 -0.758 0.000 1.089 149 G N -0.596 107.596 108.800 -1.014 0.000 2.559 149 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 149 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 149 G C 0.856 175.699 174.900 -0.096 0.000 1.126 149 G CA 0.484 45.313 45.100 -0.453 0.000 0.778 149 G HN 0.623 nan 8.290 nan 0.000 0.543 150 Y N -0.578 119.693 120.300 -0.047 0.000 2.616 150 Y HA 0.329 4.879 4.550 -0.000 0.000 0.296 150 Y C 0.917 176.848 175.900 0.051 0.000 1.154 150 Y CA -0.463 57.636 58.100 -0.001 0.000 1.325 150 Y CB 0.014 38.463 38.460 -0.019 0.000 1.007 150 Y HN 0.158 nan 8.280 nan 0.000 0.542 151 E N 0.431 120.608 120.200 -0.039 0.000 3.167 151 E HA 0.093 4.443 4.350 -0.000 0.000 0.212 151 E C -0.212 176.462 176.600 0.122 0.000 1.143 151 E CA -0.408 56.051 56.400 0.098 0.000 1.002 151 E CB -0.111 29.624 29.700 0.060 0.000 1.315 151 E HN 0.319 nan 8.360 nan 0.000 0.422 152 F N 0.357 120.296 119.950 -0.018 0.000 2.171 152 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 152 F C 1.221 177.003 175.800 -0.030 0.000 1.090 152 F CA 1.317 59.252 58.000 -0.107 0.000 1.293 152 F CB 0.072 38.898 39.000 -0.291 0.000 1.013 152 F HN 0.299 nan 8.300 nan 0.000 0.486 153 F N -0.511 119.575 119.950 0.227 0.000 2.811 153 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 153 F C 1.460 177.249 175.800 -0.020 0.000 1.151 153 F CA 0.321 58.344 58.000 0.038 0.000 1.412 153 F CB -0.344 38.651 39.000 -0.009 0.000 1.113 153 F HN -0.112 nan 8.300 nan 0.000 0.579 154 L N -1.181 120.130 121.223 0.148 0.000 2.667 154 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 154 L C 0.483 177.402 176.870 0.082 0.000 1.138 154 L CA 0.072 54.970 54.840 0.097 0.000 0.921 154 L CB -0.200 41.910 42.059 0.086 0.000 1.180 154 L HN 0.158 nan 8.230 nan 0.000 0.487 155 H N 1.289 120.326 119.070 -0.055 0.000 2.467 155 H HA 0.156 4.712 4.556 -0.000 0.000 0.326 155 H C -0.007 175.300 175.328 -0.035 0.000 1.094 155 H CA -0.210 55.771 56.048 -0.111 0.000 1.253 155 H CB 1.202 30.831 29.762 -0.223 0.000 1.439 155 H HN 0.286 nan 8.280 nan 0.000 0.479 156 N N 2.925 121.342 118.700 -0.470 0.000 2.235 156 N HA -0.008 4.732 4.740 -0.000 0.000 0.231 156 N C -0.836 174.341 175.510 -0.554 0.000 1.177 156 N CA -0.460 52.356 53.050 -0.391 0.000 0.874 156 N CB 0.578 38.902 38.487 -0.272 0.000 1.097 156 N HN 0.396 nan 8.380 nan 0.000 0.518 157 D N 1.595 121.433 120.400 -0.937 0.000 2.358 157 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 157 D C 0.454 176.442 176.300 -0.520 0.000 1.123 157 D CA 0.160 53.802 54.000 -0.597 0.000 0.833 157 D CB 0.942 41.530 40.800 -0.353 0.000 0.946 157 D HN 0.311 nan 8.370 nan 0.000 0.505 158 V N -1.862 117.663 119.914 -0.649 0.000 2.960 158 V HA 0.518 4.638 4.120 -0.000 0.000 0.315 158 V C -0.040 175.659 176.094 -0.658 0.000 1.087 158 V CA -1.303 60.648 62.300 -0.582 0.000 0.982 158 V CB 2.087 33.518 31.823 -0.653 0.000 1.039 158 V HN -0.227 nan 8.190 nan 0.000 0.437 159 N N 1.495 119.890 118.700 -0.509 0.000 2.402 159 N HA 0.232 4.972 4.740 -0.000 0.000 0.252 159 N C -0.043 175.264 175.510 -0.340 0.000 1.118 159 N CA -0.337 52.501 53.050 -0.355 0.000 0.945 159 N CB 0.306 38.684 38.487 -0.182 0.000 1.147 159 N HN 0.883 nan 8.380 nan 0.000 0.495 160 W N 2.205 123.483 121.300 -0.035 0.000 3.077 160 W HA 0.084 4.744 4.660 0.000 0.000 0.245 160 W C 1.293 177.879 176.519 0.111 0.000 1.316 160 W CA -0.425 56.935 57.345 0.024 0.000 1.537 160 W CB 0.175 29.634 29.460 -0.001 0.000 1.131 160 W HN 0.564 nan 8.180 nan 0.000 0.695 161 c N 0.962 119.729 118.600 0.278 0.000 2.576 161 c HA -0.059 4.511 4.570 -0.000 0.000 0.267 161 c C 2.687 176.873 174.090 0.160 0.000 1.364 161 c CA 0.273 56.746 56.329 0.240 0.000 1.723 161 c CB -1.769 40.892 42.510 0.251 0.000 1.778 161 c HN 0.522 nan 8.230 nan 0.000 0.572 162 M N 0.422 120.082 119.600 0.100 0.000 2.346 162 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 162 M C 1.606 177.961 176.300 0.093 0.000 1.064 162 M CA 2.388 57.719 55.300 0.052 0.000 1.083 162 M CB -0.391 32.190 32.600 -0.032 0.000 1.399 162 M HN 0.221 nan 8.290 nan 0.000 0.435 163 A N 0.460 123.367 122.820 0.145 0.000 2.503 163 A HA 0.325 4.645 4.320 -0.000 0.000 0.263 163 A C 0.172 177.832 177.584 0.126 0.000 1.258 163 A CA -0.615 51.505 52.037 0.138 0.000 0.936 163 A CB -0.290 18.816 19.000 0.177 0.000 1.070 163 A HN 0.549 nan 8.150 nan 0.000 0.522 164 N N 0.144 118.920 118.700 0.126 0.000 2.399 164 N HA 0.003 4.742 4.740 -0.000 0.000 0.250 164 N C 0.835 176.392 175.510 0.079 0.000 1.272 164 N CA 0.049 53.163 53.050 0.107 0.000 0.928 164 N CB 0.735 39.291 38.487 0.115 0.000 1.158 164 N HN 0.503 nan 8.380 nan 0.000 0.463 165 E N 0.663 120.901 120.200 0.064 0.000 2.085 165 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 165 E C 0.066 176.693 176.600 0.044 0.000 0.994 165 E CA 1.090 57.519 56.400 0.048 0.000 0.801 165 E CB 0.208 29.931 29.700 0.038 0.000 0.743 165 E HN 0.411 nan 8.360 nan 0.000 0.453 166 N N -0.397 118.331 118.700 0.048 0.000 2.448 166 N HA 0.028 4.768 4.740 -0.000 0.000 0.279 166 N C -0.253 175.297 175.510 0.067 0.000 1.025 166 N CA 0.058 53.136 53.050 0.047 0.000 0.898 166 N CB 1.737 40.243 38.487 0.032 0.000 1.303 166 N HN 0.012 nan 8.380 nan 0.000 0.495 167 S N 1.046 116.789 115.700 0.072 0.000 2.603 167 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 167 S C 0.495 175.166 174.600 0.120 0.000 0.967 167 S CA -0.141 58.116 58.200 0.095 0.000 0.920 167 S CB -0.389 62.856 63.200 0.075 0.000 0.773 167 S HN 0.479 nan 8.310 nan 0.000 0.529 168 T N 3.783 118.400 114.554 0.105 0.000 2.867 168 T HA 0.169 4.518 4.350 -0.000 0.000 0.297 168 T C -0.450 174.363 174.700 0.188 0.000 0.989 168 T CA -0.140 62.039 62.100 0.131 0.000 1.159 168 T CB -0.236 68.685 68.868 0.088 0.000 0.928 168 T HN 0.382 nan 8.240 nan 0.000 0.538 169 F N 3.845 123.855 119.950 0.099 0.000 2.472 169 F HA 0.275 4.802 4.527 -0.001 0.000 0.364 169 F C 1.035 176.962 175.800 0.212 0.000 1.090 169 F CA -0.427 57.652 58.000 0.131 0.000 1.188 169 F CB 0.623 39.675 39.000 0.087 0.000 1.105 169 F HN 0.722 nan 8.300 nan 0.000 0.536 170 H N 5.097 123.764 119.070 -0.672 0.000 2.393 170 H HA 0.264 4.820 4.556 -0.001 0.000 0.307 170 H C 0.022 174.947 175.328 -0.671 0.000 1.038 170 H CA 1.163 56.910 56.048 -0.502 0.000 1.351 170 H CB 0.405 30.018 29.762 -0.247 0.000 1.464 170 H HN 0.697 nan 8.280 nan 0.000 0.575 171 c N -2.190 115.856 118.600 -0.924 0.000 3.295 171 c HA 0.699 5.268 4.570 -0.000 0.000 0.341 171 c C -0.297 173.660 174.090 -0.222 0.000 1.418 171 c CA -0.353 55.647 56.329 -0.548 0.000 1.240 171 c CB 1.410 43.715 42.510 -0.342 0.000 1.562 171 c HN 0.479 nan 8.230 nan 0.000 0.457 172 T N -0.412 114.197 114.554 0.091 0.000 2.883 172 T HA 0.847 5.197 4.350 -0.000 0.000 0.296 172 T C -0.700 174.074 174.700 0.124 0.000 1.117 172 T CA 0.316 62.543 62.100 0.213 0.000 1.006 172 T CB 2.101 71.174 68.868 0.341 0.000 1.191 172 T HN 1.388 nan 8.240 nan 0.000 0.508 173 T N 0.267 114.922 114.554 0.167 0.000 2.671 173 T HA 0.659 5.009 4.350 -0.000 0.000 0.300 173 T C -1.696 173.137 174.700 0.222 0.000 1.238 173 T CA -0.460 61.730 62.100 0.149 0.000 1.020 173 T CB 1.315 70.254 68.868 0.119 0.000 1.503 173 T HN 0.534 nan 8.240 nan 0.000 0.497 174 S N 1.197 117.014 115.700 0.196 0.000 2.774 174 S HA 0.576 5.045 4.470 -0.000 0.000 0.297 174 S C -0.953 173.611 174.600 -0.060 0.000 1.143 174 S CA -0.545 57.681 58.200 0.043 0.000 1.090 174 S CB 1.246 64.554 63.200 0.180 0.000 1.019 174 S HN 0.574 nan 8.310 nan 0.000 0.482 175 V N 4.119 123.973 119.914 -0.099 0.000 2.394 175 V HA 0.378 4.498 4.120 -0.000 0.000 0.282 175 V C -0.179 175.854 176.094 -0.102 0.000 1.031 175 V CA -0.803 61.467 62.300 -0.050 0.000 0.881 175 V CB 1.322 33.175 31.823 0.051 0.000 0.982 175 V HN 0.726 nan 8.190 nan 0.000 0.451 176 L N 6.384 127.557 121.223 -0.084 0.000 2.315 176 L HA 0.315 4.655 4.340 -0.000 0.000 0.283 176 L C 0.760 177.628 176.870 -0.004 0.000 1.089 176 L CA 0.747 55.551 54.840 -0.061 0.000 0.833 176 L CB 1.243 43.260 42.059 -0.070 0.000 1.170 176 L HN 0.483 nan 8.230 nan 0.000 0.442 177 V N 4.626 124.551 119.914 0.019 0.000 2.426 177 V HA 0.498 4.618 4.120 -0.000 0.000 0.242 177 V C 1.186 177.324 176.094 0.072 0.000 1.036 177 V CA 1.096 63.416 62.300 0.033 0.000 1.044 177 V CB -0.640 31.192 31.823 0.016 0.000 0.688 177 V HN 0.997 nan 8.190 nan 0.000 0.462 178 G N -1.350 107.531 108.800 0.136 0.000 2.317 178 G HA2 0.320 4.280 3.960 -0.000 0.000 0.293 178 G HA3 0.320 4.280 3.960 -0.000 0.000 0.293 178 G C -1.519 173.520 174.900 0.231 0.000 1.287 178 G CA -0.960 44.248 45.100 0.180 0.000 0.850 178 G HN 0.088 nan 8.290 nan 0.000 0.515 179 L N 1.015 122.294 121.223 0.093 0.000 2.461 179 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 179 L C 1.489 178.303 176.870 -0.094 0.000 1.197 179 L CA 0.021 54.766 54.840 -0.158 0.000 0.836 179 L CB 0.778 42.720 42.059 -0.194 0.000 1.105 179 L HN 0.909 nan 8.230 nan 0.000 0.477 180 A N 0.000 122.735 122.820 -0.141 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 180 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486