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 2q7q_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 0.000 175.322 175.328 -0.011 0.000 0.993 59 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 59 H CB 0.000 29.763 29.762 0.002 0.000 1.292 60 I N 2.234 122.794 120.570 -0.017 0.000 2.315 60 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 60 I C 2.470 178.580 176.117 -0.011 0.000 1.117 60 I CA 2.173 63.463 61.300 -0.016 0.000 1.404 60 I CB 0.072 38.057 38.000 -0.024 0.000 1.071 60 I HN 0.589 nan 8.210 nan 0.000 0.419 61 S N 0.212 115.888 115.700 -0.039 0.000 2.603 61 S HA -0.007 4.462 4.470 -0.001 0.000 0.229 61 S C 1.627 176.323 174.600 0.160 0.000 0.972 61 S CA 0.429 58.626 58.200 -0.004 0.000 0.935 61 S CB -0.589 62.515 63.200 -0.159 0.000 0.769 61 S HN 0.520 nan 8.310 nan 0.000 0.536 62 L N 0.667 121.930 121.223 0.066 0.000 2.558 62 L HA 0.292 4.631 4.340 -0.001 0.000 0.225 62 L C 0.621 177.533 176.870 0.069 0.000 1.128 62 L CA 0.022 54.903 54.840 0.068 0.000 0.868 62 L CB -0.381 41.652 42.059 -0.043 0.000 1.006 62 L HN 0.271 nan 8.230 nan 0.000 0.454 63 N N 0.431 119.174 118.700 0.072 0.000 2.569 63 N HA 0.218 4.958 4.740 -0.001 0.000 0.254 63 N C -2.016 173.531 175.510 0.062 0.000 1.004 63 N CA -1.978 51.101 53.050 0.048 0.000 0.904 63 N CB 1.726 40.225 38.487 0.020 0.000 1.165 63 N HN -0.227 nan 8.380 nan 0.000 0.513 64 P HA -0.027 nan 4.420 nan 0.000 0.220 64 P C 0.363 177.644 177.300 -0.032 0.000 1.148 64 P CA 0.896 64.013 63.100 0.028 0.000 0.803 64 P CB 0.486 32.191 31.700 0.007 0.000 0.782 65 D N -0.843 119.548 120.400 -0.015 0.000 2.309 65 D HA -0.053 4.586 4.640 -0.001 0.000 0.212 65 D C 1.647 177.933 176.300 -0.022 0.000 0.968 65 D CA 0.860 54.846 54.000 -0.022 0.000 0.882 65 D CB -0.270 40.522 40.800 -0.013 0.000 0.918 65 D HN 0.270 nan 8.370 nan 0.000 0.503 66 L N -0.427 120.788 121.223 -0.014 0.000 2.585 66 L HA 0.282 4.622 4.340 -0.001 0.000 0.226 66 L C 1.141 177.998 176.870 -0.021 0.000 1.113 66 L CA -0.255 54.577 54.840 -0.014 0.000 0.876 66 L CB -0.021 42.034 42.059 -0.006 0.000 1.072 66 L HN -0.148 nan 8.230 nan 0.000 0.468 67 A N 0.446 123.247 122.820 -0.032 0.000 2.287 67 A HA 0.255 4.575 4.320 -0.001 0.000 0.273 67 A C 0.072 177.620 177.584 -0.060 0.000 1.091 67 A CA -0.370 51.640 52.037 -0.045 0.000 0.817 67 A CB 0.194 19.155 19.000 -0.065 0.000 1.069 67 A HN 0.220 nan 8.150 nan 0.000 0.492 68 N N 0.300 118.971 118.700 -0.049 0.000 2.454 68 N HA 0.297 5.037 4.740 -0.001 0.000 0.260 68 N C 1.286 176.753 175.510 -0.072 0.000 1.218 68 N CA 1.016 54.039 53.050 -0.044 0.000 0.904 68 N CB 0.818 39.292 38.487 -0.021 0.000 1.065 68 N HN 0.717 nan 8.380 nan 0.000 0.462 69 E N 2.587 122.752 120.200 -0.059 0.000 2.118 69 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 69 E C 1.054 177.616 176.600 -0.063 0.000 0.992 69 E CA 1.842 58.202 56.400 -0.067 0.000 0.804 69 E CB -0.673 29.001 29.700 -0.043 0.000 0.741 69 E HN 0.775 nan 8.360 nan 0.000 0.458 70 D N -0.246 120.131 120.400 -0.038 0.000 2.219 70 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 70 D C 1.846 178.135 176.300 -0.018 0.000 0.970 70 D CA 1.218 55.207 54.000 -0.019 0.000 0.851 70 D CB -0.136 40.664 40.800 -0.001 0.000 0.943 70 D HN 0.705 nan 8.370 nan 0.000 0.488 71 E N 0.444 120.617 120.200 -0.045 0.000 2.046 71 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 71 E C 2.014 178.497 176.600 -0.195 0.000 0.982 71 E CA 0.563 56.938 56.400 -0.041 0.000 0.800 71 E CB 0.332 30.022 29.700 -0.017 0.000 0.756 71 E HN -0.005 nan 8.360 nan 0.000 0.449 72 V N 1.975 121.645 119.914 -0.407 0.000 2.667 72 V HA -0.139 3.981 4.120 -0.001 0.000 0.252 72 V C 1.391 177.402 176.094 -0.139 0.000 1.065 72 V CA 1.218 63.111 62.300 -0.678 0.000 1.083 72 V CB -0.421 31.047 31.823 -0.592 0.000 0.692 72 V HN 0.233 nan 8.190 nan 0.000 0.468 73 N N 0.065 118.728 118.700 -0.061 0.000 2.461 73 N HA 0.028 4.768 4.740 -0.001 0.000 0.188 73 N C 0.710 176.256 175.510 0.060 0.000 1.134 73 N CA 0.299 53.357 53.050 0.013 0.000 0.878 73 N CB 0.165 38.646 38.487 -0.010 0.000 0.972 73 N HN 0.392 nan 8.380 nan 0.000 0.456 74 S N -0.712 115.051 115.700 0.107 0.000 2.541 74 S HA 0.180 4.650 4.470 -0.001 0.000 0.283 74 S C 1.385 176.126 174.600 0.235 0.000 1.196 74 S CA -0.725 57.558 58.200 0.139 0.000 1.062 74 S CB 0.713 63.992 63.200 0.132 0.000 1.009 74 S HN 0.305 nan 8.310 nan 0.000 0.502 75 c N 2.562 121.260 118.600 0.164 0.000 2.422 75 c HA 0.004 4.574 4.570 -0.001 0.000 0.286 75 c C 1.585 175.801 174.090 0.209 0.000 1.412 75 c CA 0.238 56.669 56.329 0.170 0.000 1.786 75 c CB -1.168 41.390 42.510 0.081 0.000 1.835 75 c HN 0.797 nan 8.230 nan 0.000 0.533 76 D N -1.118 119.399 120.400 0.195 0.000 2.340 76 D HA 0.036 4.676 4.640 -0.001 0.000 0.220 76 D C 0.430 176.864 176.300 0.223 0.000 1.039 76 D CA -0.044 54.062 54.000 0.177 0.000 0.866 76 D CB -0.314 40.570 40.800 0.140 0.000 0.913 76 D HN 0.634 nan 8.370 nan 0.000 0.523 77 Y N 2.151 122.514 120.300 0.104 0.000 2.712 77 Y HA -0.151 4.398 4.550 -0.001 0.000 0.333 77 Y C 1.837 177.693 175.900 -0.073 0.000 1.225 77 Y CA -0.669 57.431 58.100 0.001 0.000 1.499 77 Y CB 0.616 38.970 38.460 -0.176 0.000 1.288 77 Y HN 0.098 nan 8.280 nan 0.000 0.575 78 W N 6.686 127.659 121.300 -0.545 0.000 2.342 78 W HA -0.238 4.422 4.660 -0.001 0.000 0.297 78 W C 1.131 177.458 176.519 -0.319 0.000 1.213 78 W CA 1.526 58.660 57.345 -0.352 0.000 1.251 78 W CB -0.540 28.733 29.460 -0.312 0.000 1.136 78 W HN 0.671 nan 8.180 nan 0.000 0.526 79 R N 0.005 119.562 120.500 -1.572 0.000 2.323 79 R HA -0.016 4.323 4.340 -0.001 0.000 0.198 79 R C 0.875 176.997 176.300 -0.298 0.000 0.988 79 R CA 0.960 56.357 56.100 -1.171 0.000 1.041 79 R CB -0.964 28.403 30.300 -1.555 0.000 0.926 79 R HN 0.130 nan 8.270 nan 0.000 0.476 80 H N 0.619 119.644 119.070 -0.074 0.000 2.610 80 H HA 0.093 4.649 4.556 -0.001 0.000 0.302 80 H C 1.368 176.733 175.328 0.062 0.000 1.063 80 H CA -0.815 55.293 56.048 0.100 0.000 1.159 80 H CB -0.022 29.800 29.762 0.101 0.000 1.427 80 H HN 0.447 nan 8.280 nan 0.000 0.553 81 c N -0.842 117.879 118.600 0.201 0.000 2.456 81 c HA 0.412 4.981 4.570 -0.001 0.000 0.279 81 c C 1.744 175.856 174.090 0.036 0.000 1.427 81 c CA 0.373 56.779 56.329 0.130 0.000 1.778 81 c CB -0.778 41.829 42.510 0.162 0.000 1.842 81 c HN 0.476 nan 8.230 nan 0.000 0.531 82 A N 0.262 123.024 122.820 -0.097 0.000 2.674 82 A HA 0.607 4.926 4.320 -0.001 0.000 0.286 82 A C -0.162 176.983 177.584 -0.731 0.000 0.980 82 A CA -0.075 51.769 52.037 -0.323 0.000 1.028 82 A CB -0.090 18.814 19.000 -0.159 0.000 1.199 82 A HN 0.315 nan 8.150 nan 0.000 0.499 83 V N 1.255 120.840 119.914 -0.548 0.000 2.432 83 V HA 0.313 4.433 4.120 -0.001 0.000 0.275 83 V C -0.479 175.428 176.094 -0.311 0.000 1.043 83 V CA -0.126 61.880 62.300 -0.489 0.000 0.925 83 V CB 1.427 33.093 31.823 -0.261 0.000 0.985 83 V HN 0.531 nan 8.190 nan 0.000 0.466 84 D N 3.727 123.940 120.400 -0.313 0.000 2.432 84 D HA 0.629 5.269 4.640 -0.001 0.000 0.265 84 D C 0.086 176.180 176.300 -0.343 0.000 1.160 84 D CA 0.580 54.404 54.000 -0.294 0.000 0.911 84 D CB 0.725 41.344 40.800 -0.302 0.000 1.052 84 D HN 0.821 nan 8.370 nan 0.000 0.508 85 G N 1.107 109.711 108.800 -0.328 0.000 2.345 85 G HA2 0.181 4.141 3.960 -0.001 0.000 0.285 85 G HA3 0.181 4.141 3.960 -0.001 0.000 0.285 85 G C -1.404 173.279 174.900 -0.362 0.000 1.297 85 G CA -1.019 43.842 45.100 -0.399 0.000 0.875 85 G HN 0.147 nan 8.290 nan 0.000 0.506 86 F N 0.895 120.946 119.950 0.167 0.000 2.404 86 F HA 0.558 5.085 4.527 -0.000 0.000 0.345 86 F C 1.073 176.833 175.800 -0.066 0.000 1.110 86 F CA -0.766 57.226 58.000 -0.013 0.000 1.130 86 F CB 1.320 40.257 39.000 -0.105 0.000 1.129 86 F HN 0.145 nan 8.300 nan 0.000 0.500 87 L N 3.421 124.675 121.223 0.051 0.000 2.477 87 L HA -0.015 4.324 4.340 -0.001 0.000 0.272 87 L C 0.866 177.721 176.870 -0.025 0.000 1.157 87 L CA -0.406 54.399 54.840 -0.058 0.000 0.889 87 L CB 0.361 42.338 42.059 -0.137 0.000 1.158 87 L HN 0.953 nan 8.230 nan 0.000 0.473 88 c N 0.578 119.168 118.600 -0.017 0.000 2.410 88 c HA -0.168 4.402 4.570 -0.001 0.000 0.281 88 c C 2.816 176.899 174.090 -0.012 0.000 1.318 88 c CA 1.201 57.519 56.329 -0.018 0.000 1.776 88 c CB -0.970 41.551 42.510 0.019 0.000 1.942 88 c HN 1.037 nan 8.230 nan 0.000 0.508 89 S N -0.906 114.790 115.700 -0.007 0.000 2.469 89 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 89 S C 1.220 175.809 174.600 -0.018 0.000 0.998 89 S CA 1.587 59.783 58.200 -0.008 0.000 0.957 89 S CB -0.764 62.435 63.200 -0.002 0.000 0.764 89 S HN 0.714 nan 8.310 nan 0.000 0.514 90 c N 0.230 118.815 118.600 -0.024 0.000 2.791 90 c HA 0.420 4.989 4.570 -0.001 0.000 0.270 90 c C 1.546 175.610 174.090 -0.043 0.000 1.257 90 c CA -0.678 55.634 56.329 -0.029 0.000 1.699 90 c CB -1.615 40.881 42.510 -0.023 0.000 1.904 90 c HN 0.697 nan 8.230 nan 0.000 0.603 91 c N 0.546 119.119 118.600 -0.045 0.000 2.994 91 c HA 0.503 5.073 4.570 -0.001 0.000 0.284 91 c C 1.860 175.953 174.090 0.005 0.000 1.404 91 c CA 0.449 56.744 56.329 -0.057 0.000 1.775 91 c CB -1.311 41.112 42.510 -0.144 0.000 2.458 91 c HN 0.770 nan 8.230 nan 0.000 0.593 92 G N 0.663 109.463 108.800 0.000 0.000 2.176 92 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.232 92 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.232 92 G C 0.347 175.255 174.900 0.012 0.000 0.986 92 G CA 0.141 45.247 45.100 0.009 0.000 0.643 92 G HN 0.779 nan 8.290 nan 0.000 0.522 93 G N -1.024 107.784 108.800 0.014 0.000 2.990 93 G HA2 0.916 4.876 3.960 -0.001 0.000 0.208 93 G HA3 0.916 4.876 3.960 -0.001 0.000 0.208 93 G C 0.190 175.093 174.900 0.006 0.000 1.334 93 G CA 0.932 46.041 45.100 0.015 0.000 1.024 93 G HN 1.404 nan 8.290 nan 0.000 0.574 94 T N -4.984 109.576 114.554 0.009 0.000 2.742 94 T HA 0.440 4.789 4.350 -0.001 0.000 0.282 94 T C 1.167 175.879 174.700 0.021 0.000 1.025 94 T CA 0.383 62.486 62.100 0.005 0.000 1.020 94 T CB 1.061 69.928 68.868 -0.002 0.000 1.317 94 T HN 0.216 nan 8.240 nan 0.000 0.538 95 T N 1.361 115.930 114.554 0.026 0.000 2.849 95 T HA -0.022 4.327 4.350 -0.001 0.000 0.270 95 T C 1.523 176.254 174.700 0.052 0.000 1.066 95 T CA 2.019 64.158 62.100 0.065 0.000 1.130 95 T CB -0.639 68.268 68.868 0.065 0.000 0.864 95 T HN 0.965 nan 8.240 nan 0.000 0.481 96 T N -0.438 114.131 114.554 0.024 0.000 3.231 96 T HA 0.307 4.656 4.350 -0.001 0.000 0.292 96 T C 0.185 174.887 174.700 0.003 0.000 1.001 96 T CA -0.445 61.661 62.100 0.010 0.000 0.920 96 T CB 0.192 69.056 68.868 -0.006 0.000 1.140 96 T HN 0.368 nan 8.240 nan 0.000 0.525 97 T N -0.739 113.822 114.554 0.013 0.000 2.916 97 T HA 0.588 4.938 4.350 -0.001 0.000 0.298 97 T C -0.190 174.525 174.700 0.024 0.000 1.031 97 T CA -0.674 61.431 62.100 0.010 0.000 0.993 97 T CB 0.826 69.696 68.868 0.003 0.000 1.045 97 T HN 0.222 nan 8.240 nan 0.000 0.454 98 c N 4.031 122.647 118.600 0.027 0.000 2.605 98 c HA 0.476 5.046 4.570 -0.001 0.000 0.404 98 c C -1.761 172.353 174.090 0.040 0.000 1.284 98 c CA -0.615 55.742 56.329 0.046 0.000 2.199 98 c CB -0.195 42.342 42.510 0.046 0.000 2.647 98 c HN 0.717 nan 8.230 nan 0.000 0.604 99 P HA 0.135 nan 4.420 nan 0.000 0.268 99 P C -2.491 174.815 177.300 0.010 0.000 1.208 99 P CA -0.548 62.586 63.100 0.057 0.000 0.777 99 P CB -0.250 31.539 31.700 0.149 0.000 0.875 100 P HA 0.020 nan 4.420 nan 0.000 0.262 100 P C 0.922 178.186 177.300 -0.060 0.000 1.182 100 P CA 1.411 64.495 63.100 -0.027 0.000 0.761 100 P CB -0.030 31.655 31.700 -0.024 0.000 0.795 101 G N 1.755 110.520 108.800 -0.057 0.000 2.162 101 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.260 101 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.260 101 G C 0.171 175.006 174.900 -0.108 0.000 0.976 101 G CA 0.301 45.355 45.100 -0.077 0.000 0.655 101 G HN 0.819 nan 8.290 nan 0.000 0.533 102 S N -0.702 114.939 115.700 -0.098 0.000 2.537 102 S HA 0.804 5.273 4.470 -0.001 0.000 0.301 102 S C -0.317 174.275 174.600 -0.013 0.000 1.092 102 S CA 0.054 58.202 58.200 -0.086 0.000 1.048 102 S CB 2.531 65.668 63.200 -0.105 0.000 1.053 102 S HN 0.514 nan 8.310 nan 0.000 0.501 103 T N 3.938 118.499 114.554 0.012 0.000 2.794 103 T HA 0.539 4.889 4.350 -0.001 0.000 0.280 103 T C -2.759 171.980 174.700 0.066 0.000 0.987 103 T CA -1.311 60.809 62.100 0.033 0.000 0.993 103 T CB 1.304 70.192 68.868 0.034 0.000 0.939 103 T HN 0.444 nan 8.240 nan 0.000 0.449 104 P HA 0.131 nan 4.420 nan 0.000 0.268 104 P C -0.306 177.068 177.300 0.124 0.000 1.205 104 P CA -0.390 62.758 63.100 0.081 0.000 0.771 104 P CB 0.345 32.058 31.700 0.022 0.000 0.858 105 S N 3.304 119.125 115.700 0.201 0.000 2.545 105 S HA 0.305 4.775 4.470 -0.001 0.000 0.275 105 S C -1.596 173.177 174.600 0.288 0.000 1.299 105 S CA -1.031 57.318 58.200 0.248 0.000 1.048 105 S CB 0.578 63.962 63.200 0.306 0.000 0.938 105 S HN 0.347 nan 8.310 nan 0.000 0.496 106 P HA 0.127 nan 4.420 nan 0.000 0.229 106 P C 0.468 177.921 177.300 0.255 0.000 1.160 106 P CA 0.452 63.673 63.100 0.201 0.000 0.777 106 P CB -0.256 31.529 31.700 0.141 0.000 0.814 107 I N -3.127 117.592 120.570 0.248 0.000 2.910 107 I HA 0.753 4.922 4.170 -0.001 0.000 0.310 107 I C -0.256 175.802 176.117 -0.097 0.000 1.043 107 I CA -1.182 60.202 61.300 0.139 0.000 1.053 107 I CB 2.319 40.518 38.000 0.332 0.000 1.242 107 I HN -0.170 nan 8.210 nan 0.000 0.452 111 G N 2.438 111.364 108.800 0.211 0.000 2.454 111 G HA2 0.724 4.683 3.960 -0.001 0.000 0.329 111 G HA3 0.724 4.683 3.960 -0.001 0.000 0.329 111 G C -0.967 174.024 174.900 0.152 0.000 1.177 111 G CA -0.387 44.873 45.100 0.266 0.000 0.951 111 G HN 0.431 nan 8.290 nan 0.000 0.485 112 T N 0.379 115.023 114.554 0.150 0.000 2.772 112 T HA 0.449 4.798 4.350 -0.001 0.000 0.288 112 T C -0.567 174.248 174.700 0.191 0.000 0.994 112 T CA -0.149 62.038 62.100 0.146 0.000 0.951 112 T CB 0.480 69.410 68.868 0.104 0.000 0.933 112 T HN 0.563 nan 8.240 nan 0.000 0.447 113 c N 2.894 121.654 118.600 0.266 0.000 2.455 113 c HA 0.493 5.062 4.570 -0.001 0.000 0.320 113 c C 0.201 174.543 174.090 0.420 0.000 1.226 113 c CA -1.035 55.501 56.329 0.345 0.000 1.569 113 c CB 0.287 43.019 42.510 0.370 0.000 2.200 113 c HN 0.968 nan 8.230 nan 0.000 0.491 114 H N 2.374 121.578 119.070 0.225 0.000 2.646 114 H HA 0.290 4.845 4.556 -0.001 0.000 0.325 114 H C 0.142 175.468 175.328 -0.002 0.000 1.075 114 H CA 0.598 56.698 56.048 0.086 0.000 1.421 114 H CB 0.518 30.290 29.762 0.016 0.000 1.461 114 H HN 0.645 nan 8.280 nan 0.000 0.525 115 N N 6.438 124.652 118.700 -0.810 0.000 2.462 115 N HA 0.131 4.870 4.740 -0.001 0.000 0.242 115 N C -2.108 172.819 175.510 -0.971 0.000 1.010 115 N CA -2.389 49.931 53.050 -1.217 0.000 0.939 115 N CB 1.304 38.879 38.487 -1.520 0.000 1.127 115 N HN 0.472 nan 8.380 nan 0.000 0.509 116 P HA 0.009 nan 4.420 nan 0.000 0.236 116 P C 0.186 177.234 177.300 -0.421 0.000 1.177 116 P CA 0.933 63.786 63.100 -0.412 0.000 0.773 116 P CB 0.297 31.826 31.700 -0.284 0.000 0.878 117 H N 0.590 119.484 119.070 -0.294 0.000 2.448 117 H HA -0.036 4.520 4.556 -0.001 0.000 0.292 117 H C 1.398 176.615 175.328 -0.185 0.000 1.035 117 H CA 1.623 57.552 56.048 -0.198 0.000 1.349 117 H CB -0.098 29.547 29.762 -0.194 0.000 1.425 117 H HN 0.248 nan 8.280 nan 0.000 0.539 118 D N -1.541 118.762 120.400 -0.161 0.000 2.469 118 D HA 0.112 4.751 4.640 -0.001 0.000 0.213 118 D C 1.608 177.820 176.300 -0.147 0.000 1.135 118 D CA 0.506 54.435 54.000 -0.119 0.000 0.834 118 D CB 0.158 40.909 40.800 -0.083 0.000 1.009 118 D HN 0.336 nan 8.370 nan 0.000 0.507 119 G N 0.586 109.237 108.800 -0.247 0.000 2.162 119 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 119 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 119 G C 0.125 174.920 174.900 -0.174 0.000 0.976 119 G CA 0.571 45.572 45.100 -0.165 0.000 0.655 119 G HN 0.504 nan 8.290 nan 0.000 0.533 120 K N 0.252 120.463 120.400 -0.316 0.000 2.185 120 K HA 0.573 4.892 4.320 -0.001 0.000 0.240 120 K C -0.920 175.435 176.600 -0.409 0.000 0.983 120 K CA -0.912 55.184 56.287 -0.318 0.000 0.873 120 K CB 1.202 33.473 32.500 -0.382 0.000 1.118 120 K HN 0.084 nan 8.250 nan 0.000 0.441 121 D N 0.990 121.167 120.400 -0.370 0.000 2.256 121 D HA 0.306 4.946 4.640 -0.001 0.000 0.246 121 D C -0.975 175.102 176.300 -0.372 0.000 1.042 121 D CA -0.190 53.707 54.000 -0.173 0.000 0.841 121 D CB 1.221 42.021 40.800 -0.001 0.000 1.223 121 D HN 0.310 nan 8.370 nan 0.000 0.470 122 Y N 0.129 120.493 120.300 0.107 0.000 2.512 122 Y HA 0.353 4.903 4.550 -0.001 0.000 0.348 122 Y C 0.171 176.141 175.900 0.116 0.000 0.990 122 Y CA -1.012 57.169 58.100 0.135 0.000 1.033 122 Y CB 1.714 40.334 38.460 0.267 0.000 1.259 122 Y HN 0.077 nan 8.280 nan 0.000 0.461 123 L N 4.799 126.149 121.223 0.211 0.000 2.319 123 L HA 0.319 4.659 4.340 -0.001 0.000 0.280 123 L C -0.785 176.113 176.870 0.048 0.000 1.099 123 L CA -0.223 54.679 54.840 0.102 0.000 0.828 123 L CB 0.218 42.310 42.059 0.054 0.000 1.150 123 L HN 0.406 nan 8.230 nan 0.000 0.442 124 I N 2.506 123.039 120.570 -0.063 0.000 2.406 124 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 124 I C 0.134 175.967 176.117 -0.473 0.000 0.999 124 I CA -0.162 60.964 61.300 -0.289 0.000 1.124 124 I CB 1.695 39.433 38.000 -0.436 0.000 1.289 124 I HN 0.452 nan 8.210 nan 0.000 0.441 125 S N 5.931 121.394 115.700 -0.395 0.000 2.438 125 S HA 0.433 4.903 4.470 -0.001 0.000 0.293 125 S C -0.632 173.697 174.600 -0.450 0.000 1.141 125 S CA -0.285 57.698 58.200 -0.361 0.000 1.080 125 S CB 0.049 63.185 63.200 -0.106 0.000 0.978 125 S HN 0.328 nan 8.310 nan 0.000 0.479 126 Y N 5.081 125.269 120.300 -0.188 0.000 2.817 126 Y HA 0.234 4.784 4.550 -0.001 0.000 0.339 126 Y C 1.060 176.884 175.900 -0.127 0.000 1.281 126 Y CA -0.641 57.398 58.100 -0.101 0.000 1.564 126 Y CB -0.056 38.354 38.460 -0.084 0.000 1.628 126 Y HN 0.594 nan 8.280 nan 0.000 0.489 127 H N 1.559 120.672 119.070 0.072 0.000 2.683 127 H HA 0.070 4.626 4.556 -0.001 0.000 0.339 127 H C -0.310 175.120 175.328 0.171 0.000 1.081 127 H CA -0.033 56.072 56.048 0.095 0.000 1.432 127 H CB 0.942 30.733 29.762 0.048 0.000 1.462 127 H HN 0.506 nan 8.280 nan 0.000 0.557 128 D N 1.625 122.222 120.400 0.329 0.000 2.348 128 D HA 0.164 4.803 4.640 -0.001 0.000 0.249 128 D C -0.056 176.393 176.300 0.249 0.000 1.110 128 D CA -0.171 54.032 54.000 0.339 0.000 0.967 128 D CB 1.179 42.251 40.800 0.452 0.000 1.139 128 D HN 0.400 nan 8.370 nan 0.000 0.466 129 c N 1.123 119.834 118.600 0.185 0.000 2.351 129 c HA 0.653 5.223 4.570 -0.001 0.000 0.326 129 c C 0.175 174.339 174.090 0.123 0.000 1.272 129 c CA -0.674 55.737 56.329 0.136 0.000 1.650 129 c CB 0.089 42.676 42.510 0.128 0.000 2.257 129 c HN 0.558 nan 8.230 nan 0.000 0.505 130 c N 0.766 119.430 118.600 0.107 0.000 3.044 130 c HA 0.900 5.469 4.570 -0.001 0.000 0.315 130 c C 1.085 175.199 174.090 0.040 0.000 1.320 130 c CA 0.407 56.798 56.329 0.104 0.000 1.582 130 c CB 0.898 43.491 42.510 0.138 0.000 2.039 130 c HN 1.294 nan 8.230 nan 0.000 0.466 131 G N 1.273 110.096 108.800 0.037 0.000 2.143 131 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.249 131 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.249 131 G C -0.388 174.477 174.900 -0.058 0.000 0.981 131 G CA 0.369 45.469 45.100 0.000 0.000 0.665 131 G HN 0.751 nan 8.290 nan 0.000 0.528 132 K N 0.222 120.566 120.400 -0.094 0.000 2.443 132 K HA 0.609 4.929 4.320 -0.001 0.000 0.251 132 K C 0.676 177.269 176.600 -0.010 0.000 0.972 132 K CA -0.260 55.932 56.287 -0.159 0.000 0.833 132 K CB 1.670 33.863 32.500 -0.512 0.000 1.317 132 K HN 0.244 nan 8.250 nan 0.000 0.441 133 T N -1.161 113.404 114.554 0.018 0.000 2.766 133 T HA 0.315 4.665 4.350 -0.001 0.000 0.295 133 T C 0.536 175.311 174.700 0.124 0.000 1.024 133 T CA -0.889 61.252 62.100 0.070 0.000 1.018 133 T CB 0.688 69.576 68.868 0.033 0.000 1.002 133 T HN 0.606 nan 8.240 nan 0.000 0.532 134 A N 0.131 122.990 122.820 0.065 0.000 2.566 134 A HA 0.155 4.475 4.320 -0.001 0.000 0.245 134 A C 1.857 179.255 177.584 -0.311 0.000 1.056 134 A CA -0.091 51.926 52.037 -0.034 0.000 0.757 134 A CB -0.868 18.184 19.000 0.087 0.000 0.979 134 A HN 1.174 nan 8.150 nan 0.000 0.508 135 c N 2.533 120.761 118.600 -0.622 0.000 2.425 135 c HA 0.227 4.796 4.570 -0.001 0.000 0.277 135 c C 2.242 175.880 174.090 -0.754 0.000 1.280 135 c CA 1.600 57.532 56.329 -0.663 0.000 1.744 135 c CB -1.583 40.462 42.510 -0.775 0.000 1.989 135 c HN 2.158 nan 8.230 nan 0.000 0.491 136 G N 0.360 108.230 108.800 -1.549 0.000 2.179 136 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.260 136 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.260 136 G C 0.136 174.707 174.900 -0.548 0.000 0.977 136 G CA 0.560 44.997 45.100 -1.106 0.000 0.641 136 G HN 0.704 nan 8.290 nan 0.000 0.533 137 R N -1.432 118.824 120.500 -0.408 0.000 2.664 137 R HA 0.625 4.964 4.340 -0.001 0.000 0.286 137 R C 0.931 177.283 176.300 0.087 0.000 0.967 137 R CA -0.079 55.964 56.100 -0.095 0.000 0.933 137 R CB 1.217 31.454 30.300 -0.104 0.000 1.146 137 R HN 0.642 nan 8.270 nan 0.000 0.468 138 c N 1.874 120.528 118.600 0.089 0.000 3.896 138 c HA -0.139 4.430 4.570 -0.001 0.000 0.300 138 c C 0.537 174.719 174.090 0.154 0.000 1.322 138 c CA 0.422 56.806 56.329 0.091 0.000 2.130 138 c CB -2.367 40.166 42.510 0.039 0.000 1.363 138 c HN 0.781 nan 8.230 nan 0.000 0.642 139 Q N -0.045 119.887 119.800 0.221 0.000 2.297 139 Q HA 0.437 4.776 4.340 -0.001 0.000 0.267 139 Q C 0.018 176.014 176.000 -0.007 0.000 1.006 139 Q CA 0.269 56.142 55.803 0.117 0.000 0.896 139 Q CB 0.491 29.321 28.738 0.154 0.000 1.186 139 Q HN 0.811 nan 8.270 nan 0.000 0.392 140 c N 3.560 122.107 118.600 -0.088 0.000 2.614 140 c HA 0.473 5.043 4.570 -0.001 0.000 0.320 140 c C 0.326 174.339 174.090 -0.127 0.000 1.200 140 c CA -0.787 55.492 56.329 -0.082 0.000 1.700 140 c CB 1.391 43.853 42.510 -0.079 0.000 2.275 140 c HN 0.964 nan 8.230 nan 0.000 0.492 141 N N 0.370 119.013 118.700 -0.095 0.000 2.628 141 N HA 0.160 4.899 4.740 -0.001 0.000 0.299 141 N C -0.621 174.836 175.510 -0.089 0.000 1.834 141 N CA 0.022 53.004 53.050 -0.113 0.000 0.871 141 N CB 0.442 38.871 38.487 -0.097 0.000 1.377 141 N HN 0.734 nan 8.380 nan 0.000 0.493 142 T N 0.353 114.856 114.554 -0.085 0.000 2.910 142 T HA 0.266 4.615 4.350 -0.001 0.000 0.293 142 T C 0.605 175.258 174.700 -0.079 0.000 1.015 142 T CA -0.151 61.917 62.100 -0.053 0.000 1.094 142 T CB 1.414 70.275 68.868 -0.012 0.000 0.968 142 T HN 0.113 nan 8.240 nan 0.000 0.521 143 Q N 0.633 120.408 119.800 -0.042 0.000 2.055 143 Q HA 0.142 4.481 4.340 -0.001 0.000 0.226 143 Q C -0.123 175.874 176.000 -0.005 0.000 0.805 143 Q CA -0.127 55.652 55.803 -0.039 0.000 1.072 143 Q CB 0.592 29.311 28.738 -0.032 0.000 1.219 143 Q HN 0.604 nan 8.270 nan 0.000 0.451 144 T N 1.833 116.396 114.554 0.015 0.000 2.792 144 T HA 0.072 4.421 4.350 -0.001 0.000 0.286 144 T C 0.780 175.511 174.700 0.051 0.000 0.970 144 T CA 0.396 62.522 62.100 0.042 0.000 1.187 144 T CB 0.129 69.038 68.868 0.070 0.000 0.915 144 T HN 0.360 nan 8.240 nan 0.000 0.529 145 R N 0.091 120.618 120.500 0.045 0.000 3.989 145 R HA -0.146 4.194 4.340 -0.001 0.000 0.377 145 R C 0.348 176.675 176.300 0.046 0.000 1.158 145 R CA 0.768 56.898 56.100 0.050 0.000 1.035 145 R CB -0.843 29.497 30.300 0.066 0.000 1.557 145 R HN 0.650 nan 8.270 nan 0.000 0.551 146 E N 1.669 121.887 120.200 0.031 0.000 2.373 146 E HA 0.110 4.460 4.350 -0.001 0.000 0.267 146 E C -0.212 176.404 176.600 0.026 0.000 1.032 146 E CA 0.390 56.806 56.400 0.027 0.000 0.889 146 E CB 0.596 30.295 29.700 -0.001 0.000 0.984 146 E HN 0.056 nan 8.360 nan 0.000 0.425 147 R N 3.298 123.813 120.500 0.026 0.000 2.867 147 R HA 0.502 4.842 4.340 -0.001 0.000 0.268 147 R C -2.320 173.889 176.300 -0.151 0.000 1.014 147 R CA -2.170 53.898 56.100 -0.052 0.000 0.946 147 R CB 0.798 31.063 30.300 -0.058 0.000 1.208 147 R HN 0.402 nan 8.270 nan 0.000 0.477 148 P HA 0.091 nan 4.420 nan 0.000 0.282 148 P C 0.789 177.526 177.300 -0.940 0.000 1.286 148 P CA -0.103 62.547 63.100 -0.751 0.000 0.777 148 P CB 0.327 31.593 31.700 -0.723 0.000 1.184 149 G N -0.618 107.610 108.800 -0.953 0.000 2.509 149 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 149 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 149 G C 0.871 175.730 174.900 -0.069 0.000 1.124 149 G CA 0.531 45.406 45.100 -0.374 0.000 0.776 149 G HN 0.634 nan 8.290 nan 0.000 0.547 150 Y N -0.317 119.961 120.300 -0.038 0.000 2.578 150 Y HA 0.372 4.922 4.550 -0.001 0.000 0.297 150 Y C 0.758 176.696 175.900 0.063 0.000 1.176 150 Y CA -0.525 57.578 58.100 0.005 0.000 1.315 150 Y CB -0.118 38.331 38.460 -0.017 0.000 1.031 150 Y HN 0.203 nan 8.280 nan 0.000 0.524 151 E N 0.219 120.376 120.200 -0.071 0.000 3.568 151 E HA 0.107 4.456 4.350 -0.001 0.000 0.213 151 E C -0.144 176.548 176.600 0.153 0.000 1.197 151 E CA -0.427 56.026 56.400 0.087 0.000 1.126 151 E CB -0.145 29.570 29.700 0.024 0.000 1.285 151 E HN 0.267 nan 8.360 nan 0.000 0.418 152 F N 0.342 120.304 119.950 0.020 0.000 2.161 152 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 152 F C 1.121 176.911 175.800 -0.017 0.000 1.089 152 F CA 1.309 59.276 58.000 -0.055 0.000 1.282 152 F CB 0.077 38.956 39.000 -0.202 0.000 1.010 152 F HN 0.307 nan 8.300 nan 0.000 0.485 153 F N -0.499 119.581 119.950 0.217 0.000 2.811 153 F HA 0.089 4.615 4.527 -0.001 0.000 0.301 153 F C 1.487 177.255 175.800 -0.053 0.000 1.151 153 F CA 0.328 58.315 58.000 -0.021 0.000 1.412 153 F CB -0.378 38.581 39.000 -0.070 0.000 1.113 153 F HN -0.110 nan 8.300 nan 0.000 0.579 154 L N -1.077 120.228 121.223 0.136 0.000 2.667 154 L HA 0.141 4.480 4.340 -0.001 0.000 0.232 154 L C -0.145 176.788 176.870 0.105 0.000 1.138 154 L CA -0.065 54.833 54.840 0.097 0.000 0.921 154 L CB -0.278 41.832 42.059 0.086 0.000 1.180 154 L HN 0.039 nan 8.230 nan 0.000 0.487 155 H N 0.993 120.049 119.070 -0.024 0.000 2.476 155 H HA 0.229 4.784 4.556 -0.001 0.000 0.328 155 H C 0.514 175.845 175.328 0.006 0.000 1.073 155 H CA -0.849 55.160 56.048 -0.064 0.000 1.229 155 H CB 1.018 30.695 29.762 -0.143 0.000 1.432 155 H HN 0.039 nan 8.280 nan 0.000 0.477 156 N N 2.343 120.816 118.700 -0.379 0.000 2.204 156 N HA -0.005 4.735 4.740 -0.001 0.000 0.219 156 N C -0.526 174.653 175.510 -0.552 0.000 1.151 156 N CA -0.201 52.638 53.050 -0.351 0.000 0.867 156 N CB 0.370 38.718 38.487 -0.232 0.000 1.043 156 N HN 0.430 nan 8.380 nan 0.000 0.516 157 D N 0.553 120.406 120.400 -0.912 0.000 2.319 157 D HA 0.055 4.694 4.640 -0.001 0.000 0.230 157 D C 0.482 176.472 176.300 -0.517 0.000 1.094 157 D CA 0.125 53.775 54.000 -0.584 0.000 0.856 157 D CB 0.673 41.281 40.800 -0.319 0.000 0.915 157 D HN 0.336 nan 8.370 nan 0.000 0.517 158 V N -1.705 117.804 119.914 -0.675 0.000 3.019 158 V HA 0.493 4.613 4.120 -0.001 0.000 0.317 158 V C 0.041 175.701 176.094 -0.723 0.000 1.094 158 V CA -1.281 60.645 62.300 -0.623 0.000 1.000 158 V CB 1.990 33.382 31.823 -0.719 0.000 1.060 158 V HN -0.243 nan 8.190 nan 0.000 0.443 159 N N 1.479 119.831 118.700 -0.580 0.000 2.402 159 N HA 0.241 4.980 4.740 -0.001 0.000 0.252 159 N C -0.030 175.208 175.510 -0.454 0.000 1.118 159 N CA -0.344 52.439 53.050 -0.445 0.000 0.945 159 N CB 0.309 38.652 38.487 -0.240 0.000 1.147 159 N HN 0.879 nan 8.380 nan 0.000 0.495 160 W N 2.129 123.357 121.300 -0.120 0.000 3.077 160 W HA 0.077 4.737 4.660 -0.001 0.000 0.245 160 W C 1.374 177.929 176.519 0.060 0.000 1.316 160 W CA -0.397 56.920 57.345 -0.045 0.000 1.537 160 W CB 0.160 29.581 29.460 -0.064 0.000 1.131 160 W HN 0.563 nan 8.180 nan 0.000 0.695 161 c N 0.946 119.680 118.600 0.222 0.000 2.576 161 c HA -0.073 4.496 4.570 -0.001 0.000 0.267 161 c C 2.668 176.840 174.090 0.137 0.000 1.364 161 c CA 0.364 56.819 56.329 0.211 0.000 1.723 161 c CB -1.786 40.867 42.510 0.237 0.000 1.778 161 c HN 0.520 nan 8.230 nan 0.000 0.572 162 M N 0.542 120.186 119.600 0.073 0.000 2.267 162 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 162 M C 1.691 178.040 176.300 0.082 0.000 1.063 162 M CA 2.436 57.757 55.300 0.034 0.000 1.090 162 M CB -0.428 32.142 32.600 -0.051 0.000 1.392 162 M HN 0.212 nan 8.290 nan 0.000 0.422 163 A N 0.355 123.255 122.820 0.134 0.000 2.390 163 A HA 0.310 4.630 4.320 -0.001 0.000 0.232 163 A C 0.295 177.952 177.584 0.122 0.000 1.233 163 A CA -0.573 51.544 52.037 0.134 0.000 0.907 163 A CB -0.312 18.796 19.000 0.180 0.000 0.967 163 A HN 0.563 nan 8.150 nan 0.000 0.512 164 N N 0.080 118.852 118.700 0.121 0.000 2.399 164 N HA 0.004 4.743 4.740 -0.001 0.000 0.250 164 N C 0.784 176.340 175.510 0.077 0.000 1.272 164 N CA 0.055 53.167 53.050 0.104 0.000 0.928 164 N CB 0.700 39.255 38.487 0.112 0.000 1.158 164 N HN 0.484 nan 8.380 nan 0.000 0.463 165 E N 0.575 120.813 120.200 0.064 0.000 2.118 165 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 165 E C 0.029 176.655 176.600 0.044 0.000 0.992 165 E CA 1.006 57.435 56.400 0.048 0.000 0.804 165 E CB 0.228 29.951 29.700 0.039 0.000 0.741 165 E HN 0.403 nan 8.360 nan 0.000 0.458 166 N N -0.336 118.392 118.700 0.048 0.000 2.448 166 N HA 0.027 4.767 4.740 -0.001 0.000 0.279 166 N C -0.323 175.227 175.510 0.066 0.000 1.025 166 N CA 0.028 53.106 53.050 0.047 0.000 0.898 166 N CB 1.730 40.236 38.487 0.033 0.000 1.303 166 N HN 0.003 nan 8.380 nan 0.000 0.495 167 S N 1.001 116.743 115.700 0.069 0.000 2.650 167 S HA 0.023 4.493 4.470 -0.001 0.000 0.219 167 S C 0.501 175.170 174.600 0.114 0.000 0.960 167 S CA -0.184 58.069 58.200 0.089 0.000 0.925 167 S CB -0.380 62.859 63.200 0.066 0.000 0.775 167 S HN 0.470 nan 8.310 nan 0.000 0.525 168 T N 3.666 118.281 114.554 0.101 0.000 2.902 168 T HA 0.193 4.542 4.350 -0.001 0.000 0.301 168 T C -0.508 174.306 174.700 0.188 0.000 1.012 168 T CA -0.112 62.065 62.100 0.127 0.000 1.151 168 T CB -0.098 68.819 68.868 0.082 0.000 0.946 168 T HN 0.376 nan 8.240 nan 0.000 0.542 169 F N 3.648 123.655 119.950 0.096 0.000 2.424 169 F HA 0.331 4.858 4.527 -0.001 0.000 0.356 169 F C 0.902 176.825 175.800 0.206 0.000 1.110 169 F CA -0.754 57.322 58.000 0.126 0.000 1.161 169 F CB 0.668 39.716 39.000 0.080 0.000 1.115 169 F HN 0.720 nan 8.300 nan 0.000 0.507 170 H N 5.112 123.799 119.070 -0.638 0.000 2.355 170 H HA 0.277 4.833 4.556 -0.001 0.000 0.312 170 H C 0.040 174.937 175.328 -0.717 0.000 1.051 170 H CA 1.269 57.000 56.048 -0.530 0.000 1.389 170 H CB 0.416 30.031 29.762 -0.245 0.000 1.455 170 H HN 0.698 nan 8.280 nan 0.000 0.575 171 c N -1.825 116.270 118.600 -0.840 0.000 3.295 171 c HA 0.721 5.291 4.570 -0.001 0.000 0.341 171 c C -0.850 173.212 174.090 -0.047 0.000 1.418 171 c CA -0.664 55.390 56.329 -0.457 0.000 1.240 171 c CB 1.403 43.726 42.510 -0.312 0.000 1.562 171 c HN 0.401 nan 8.230 nan 0.000 0.457 172 T N 1.936 116.579 114.554 0.149 0.000 2.841 172 T HA 0.768 5.117 4.350 -0.001 0.000 0.283 172 T C 0.099 174.889 174.700 0.150 0.000 1.000 172 T CA -0.071 62.170 62.100 0.235 0.000 0.977 172 T CB 1.619 70.633 68.868 0.244 0.000 0.979 172 T HN 1.163 nan 8.240 nan 0.000 0.446 173 T N -0.540 114.127 114.554 0.187 0.000 2.952 173 T HA 0.701 5.051 4.350 -0.001 0.000 0.286 173 T C -0.326 174.499 174.700 0.208 0.000 1.024 173 T CA -0.897 61.298 62.100 0.159 0.000 1.029 173 T CB 1.286 70.230 68.868 0.126 0.000 1.094 173 T HN 0.331 nan 8.240 nan 0.000 0.515 174 S N 1.046 116.841 115.700 0.159 0.000 2.653 174 S HA 0.482 4.951 4.470 -0.001 0.000 0.272 174 S C -0.535 174.016 174.600 -0.082 0.000 1.221 174 S CA -0.742 57.486 58.200 0.048 0.000 1.149 174 S CB 0.687 64.060 63.200 0.288 0.000 1.029 174 S HN 0.686 nan 8.310 nan 0.000 0.481 175 V N 3.816 123.654 119.914 -0.128 0.000 2.407 175 V HA 0.359 4.479 4.120 -0.001 0.000 0.278 175 V C 0.022 176.048 176.094 -0.114 0.000 1.037 175 V CA -0.835 61.423 62.300 -0.070 0.000 0.900 175 V CB 1.315 33.151 31.823 0.023 0.000 0.983 175 V HN 0.724 nan 8.190 nan 0.000 0.459 176 L N 6.090 127.260 121.223 -0.089 0.000 2.369 176 L HA 0.266 4.605 4.340 -0.001 0.000 0.279 176 L C 0.763 177.628 176.870 -0.008 0.000 1.108 176 L CA 0.818 55.622 54.840 -0.060 0.000 0.852 176 L CB 1.226 43.251 42.059 -0.057 0.000 1.169 176 L HN 0.499 nan 8.230 nan 0.000 0.452 177 V N 4.568 124.492 119.914 0.017 0.000 2.436 177 V HA 0.546 4.666 4.120 -0.001 0.000 0.240 177 V C 1.169 177.305 176.094 0.070 0.000 1.040 177 V CA 1.022 63.340 62.300 0.030 0.000 1.052 177 V CB -0.571 31.261 31.823 0.015 0.000 0.707 177 V HN 1.026 nan 8.190 nan 0.000 0.469 178 G N -1.138 107.743 108.800 0.136 0.000 2.351 178 G HA2 0.232 4.192 3.960 -0.001 0.000 0.279 178 G HA3 0.232 4.192 3.960 -0.001 0.000 0.279 178 G C -1.487 173.556 174.900 0.239 0.000 1.297 178 G CA -0.911 44.306 45.100 0.195 0.000 0.886 178 G HN 0.105 nan 8.290 nan 0.000 0.493 179 L N 1.174 122.462 121.223 0.108 0.000 2.485 179 L HA 0.483 4.823 4.340 -0.001 0.000 0.275 179 L C 1.438 178.268 176.870 -0.066 0.000 1.207 179 L CA 0.128 54.903 54.840 -0.108 0.000 0.855 179 L CB 0.804 42.776 42.059 -0.144 0.000 1.114 179 L HN 0.932 nan 8.230 nan 0.000 0.485 180 A N 0.000 122.752 122.820 -0.113 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 180 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486