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 2agx_1_H DATA FIRST_RESID 59 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG L 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 0.000 175.308 175.328 -0.033 0.000 0.993 59 H CA 0.000 56.030 56.048 -0.029 0.000 1.023 59 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 60 I N 0.507 121.055 120.570 -0.036 0.000 2.361 60 I HA 0.166 4.335 4.170 -0.001 0.000 0.251 60 I C 2.889 178.994 176.117 -0.020 0.000 1.133 60 I CA 2.950 64.233 61.300 -0.028 0.000 1.413 60 I CB -1.948 36.032 38.000 -0.033 0.000 1.073 60 I HN 1.758 nan 8.210 nan 0.000 0.424 61 S N 0.218 115.876 115.700 -0.071 0.000 2.441 61 S HA -0.121 4.349 4.470 -0.001 0.000 0.242 61 S C 1.960 176.650 174.600 0.150 0.000 1.018 61 S CA 1.939 60.106 58.200 -0.056 0.000 0.988 61 S CB -0.637 62.423 63.200 -0.232 0.000 0.778 61 S HN 0.746 nan 8.310 nan 0.000 0.498 62 L N -0.233 121.021 121.223 0.052 0.000 2.585 62 L HA 0.186 4.526 4.340 -0.001 0.000 0.226 62 L C 0.443 177.350 176.870 0.062 0.000 1.113 62 L CA -0.070 54.806 54.840 0.061 0.000 0.876 62 L CB -0.015 42.007 42.059 -0.062 0.000 1.072 62 L HN 0.230 nan 8.230 nan 0.000 0.468 63 N N 0.571 119.311 118.700 0.066 0.000 2.626 63 N HA 0.224 4.964 4.740 -0.001 0.000 0.242 63 N C -2.015 173.533 175.510 0.064 0.000 1.005 63 N CA -1.889 51.189 53.050 0.046 0.000 0.905 63 N CB 1.711 40.209 38.487 0.018 0.000 1.128 63 N HN -0.206 nan 8.380 nan 0.000 0.512 64 P HA -0.023 nan 4.420 nan 0.000 0.220 64 P C 0.454 177.741 177.300 -0.023 0.000 1.148 64 P CA 0.829 63.954 63.100 0.042 0.000 0.803 64 P CB 0.537 32.257 31.700 0.032 0.000 0.782 65 D N -0.491 119.903 120.400 -0.009 0.000 2.221 65 D HA -0.097 4.543 4.640 -0.001 0.000 0.204 65 D C 1.766 178.055 176.300 -0.019 0.000 0.982 65 D CA 0.986 54.975 54.000 -0.018 0.000 0.857 65 D CB -0.416 40.377 40.800 -0.010 0.000 0.934 65 D HN 0.259 nan 8.370 nan 0.000 0.475 66 L N -0.217 121.000 121.223 -0.011 0.000 2.509 66 L HA 0.224 4.564 4.340 -0.001 0.000 0.222 66 L C 1.191 178.050 176.870 -0.018 0.000 1.123 66 L CA -0.213 54.621 54.840 -0.011 0.000 0.856 66 L CB -0.191 41.865 42.059 -0.004 0.000 0.985 66 L HN -0.124 nan 8.230 nan 0.000 0.456 67 A N 0.656 123.459 122.820 -0.027 0.000 2.271 67 A HA 0.245 4.565 4.320 -0.001 0.000 0.288 67 A C 0.114 177.664 177.584 -0.058 0.000 1.094 67 A CA -0.421 51.591 52.037 -0.040 0.000 0.828 67 A CB 0.190 19.157 19.000 -0.054 0.000 1.091 67 A HN 0.284 nan 8.150 nan 0.000 0.493 68 N N 0.392 119.063 118.700 -0.049 0.000 2.412 68 N HA 0.282 5.021 4.740 -0.001 0.000 0.258 68 N C 1.144 176.605 175.510 -0.080 0.000 1.236 68 N CA 1.106 54.128 53.050 -0.048 0.000 0.882 68 N CB 0.734 39.206 38.487 -0.025 0.000 1.066 68 N HN 0.719 nan 8.380 nan 0.000 0.465 69 E N 2.592 122.751 120.200 -0.068 0.000 2.058 69 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 69 E C 1.835 178.388 176.600 -0.078 0.000 0.997 69 E CA 2.285 58.638 56.400 -0.078 0.000 0.801 69 E CB -1.961 27.708 29.700 -0.051 0.000 0.746 69 E HN 0.885 nan 8.360 nan 0.000 0.450 70 D N 0.152 120.524 120.400 -0.048 0.000 2.221 70 D HA -0.188 4.451 4.640 -0.001 0.000 0.204 70 D C 1.932 178.215 176.300 -0.030 0.000 0.982 70 D CA 1.631 55.614 54.000 -0.028 0.000 0.857 70 D CB -0.446 40.349 40.800 -0.008 0.000 0.934 70 D HN 0.729 nan 8.370 nan 0.000 0.475 71 E N -0.528 119.637 120.200 -0.058 0.000 2.086 71 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 71 E C 2.143 178.599 176.600 -0.240 0.000 0.975 71 E CA 0.820 57.188 56.400 -0.054 0.000 0.813 71 E CB 0.231 29.925 29.700 -0.008 0.000 0.768 71 E HN 0.352 nan 8.360 nan 0.000 0.457 72 V N 2.065 121.703 119.914 -0.460 0.000 2.626 72 V HA -0.146 3.973 4.120 -0.001 0.000 0.252 72 V C 1.182 177.134 176.094 -0.238 0.000 1.067 72 V CA 1.427 63.257 62.300 -0.785 0.000 1.081 72 V CB -0.431 31.057 31.823 -0.559 0.000 0.686 72 V HN 0.288 nan 8.190 nan 0.000 0.468 73 N N 0.066 118.705 118.700 -0.102 0.000 2.313 73 N HA 0.073 4.813 4.740 -0.001 0.000 0.207 73 N C 0.401 175.934 175.510 0.037 0.000 1.141 73 N CA 0.217 53.260 53.050 -0.011 0.000 0.830 73 N CB 0.464 38.935 38.487 -0.026 0.000 1.008 73 N HN 0.422 nan 8.380 nan 0.000 0.481 74 S N -0.896 114.858 115.700 0.091 0.000 2.509 74 S HA 0.219 4.689 4.470 -0.001 0.000 0.297 74 S C 1.303 176.036 174.600 0.221 0.000 1.118 74 S CA -0.666 57.610 58.200 0.127 0.000 1.074 74 S CB 0.884 64.156 63.200 0.121 0.000 1.038 74 S HN 0.280 nan 8.310 nan 0.000 0.498 75 c N 2.481 121.171 118.600 0.151 0.000 2.437 75 c HA 0.037 4.606 4.570 -0.001 0.000 0.283 75 c C 1.659 175.868 174.090 0.198 0.000 1.424 75 c CA 0.224 56.647 56.329 0.156 0.000 1.782 75 c CB -1.240 41.316 42.510 0.077 0.000 1.833 75 c HN 0.820 nan 8.230 nan 0.000 0.532 76 D N -0.965 119.550 120.400 0.192 0.000 2.355 76 D HA 0.009 4.648 4.640 -0.001 0.000 0.218 76 D C 0.524 176.966 176.300 0.237 0.000 1.004 76 D CA 0.065 54.175 54.000 0.183 0.000 0.880 76 D CB -0.307 40.582 40.800 0.147 0.000 0.911 76 D HN 0.638 nan 8.370 nan 0.000 0.528 77 Y N 2.267 122.637 120.300 0.117 0.000 2.717 77 Y HA -0.153 4.397 4.550 -0.000 0.000 0.330 77 Y C 1.819 177.675 175.900 -0.073 0.000 1.217 77 Y CA -0.749 57.366 58.100 0.024 0.000 1.506 77 Y CB 0.544 38.946 38.460 -0.098 0.000 1.268 77 Y HN 0.097 nan 8.280 nan 0.000 0.561 78 W N 6.680 127.722 121.300 -0.430 0.000 2.331 78 W HA -0.260 4.400 4.660 -0.001 0.000 0.291 78 W C 1.174 177.538 176.519 -0.257 0.000 1.214 78 W CA 1.610 58.794 57.345 -0.268 0.000 1.228 78 W CB -0.575 28.749 29.460 -0.227 0.000 1.135 78 W HN 0.685 nan 8.180 nan 0.000 0.537 79 R N -0.061 119.517 120.500 -1.538 0.000 2.297 79 R HA 0.013 4.352 4.340 -0.001 0.000 0.197 79 R C 0.852 176.903 176.300 -0.415 0.000 0.943 79 R CA 0.716 56.077 56.100 -1.231 0.000 1.038 79 R CB -1.030 28.176 30.300 -1.822 0.000 0.957 79 R HN 0.044 nan 8.270 nan 0.000 0.484 80 H N 0.899 119.873 119.070 -0.161 0.000 2.770 80 H HA 0.090 4.646 4.556 -0.001 0.000 0.315 80 H C 1.103 176.490 175.328 0.099 0.000 1.127 80 H CA -0.634 55.462 56.048 0.079 0.000 1.155 80 H CB 0.046 29.869 29.762 0.101 0.000 1.397 80 H HN 0.459 nan 8.280 nan 0.000 0.538 81 c N -1.462 117.275 118.600 0.228 0.000 2.539 81 c HA 0.537 5.106 4.570 -0.001 0.000 0.268 81 c C 1.647 175.764 174.090 0.045 0.000 1.395 81 c CA 0.225 56.641 56.329 0.146 0.000 1.757 81 c CB -0.670 41.937 42.510 0.163 0.000 1.851 81 c HN 0.493 nan 8.230 nan 0.000 0.545 82 A N 0.522 123.281 122.820 -0.102 0.000 2.959 82 A HA 0.623 4.943 4.320 -0.001 0.000 0.280 82 A C -0.362 176.791 177.584 -0.718 0.000 0.953 82 A CA -0.064 51.728 52.037 -0.407 0.000 1.047 82 A CB -0.081 18.685 19.000 -0.390 0.000 1.147 82 A HN 0.305 nan 8.150 nan 0.000 0.489 83 V N 1.199 120.893 119.914 -0.367 0.000 2.383 83 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 83 V C -0.711 175.254 176.094 -0.216 0.000 1.036 83 V CA -0.358 61.778 62.300 -0.273 0.000 0.889 83 V CB 1.543 33.313 31.823 -0.089 0.000 0.985 83 V HN 0.564 nan 8.190 nan 0.000 0.459 84 D N 3.715 123.977 120.400 -0.231 0.000 2.461 84 D HA 0.657 5.296 4.640 -0.001 0.000 0.240 84 D C 0.137 176.271 176.300 -0.277 0.000 1.094 84 D CA 0.840 54.689 54.000 -0.253 0.000 0.868 84 D CB 1.090 41.714 40.800 -0.294 0.000 1.062 84 D HN 0.897 nan 8.370 nan 0.000 0.530 85 G N 1.847 110.473 108.800 -0.289 0.000 2.315 85 G HA2 0.042 4.001 3.960 -0.001 0.000 0.296 85 G HA3 0.042 4.001 3.960 -0.001 0.000 0.296 85 G C -1.242 173.500 174.900 -0.263 0.000 1.289 85 G CA -1.077 43.817 45.100 -0.343 0.000 0.996 85 G HN 0.241 nan 8.290 nan 0.000 0.487 86 F N 0.966 121.027 119.950 0.184 0.000 2.411 86 F HA 0.535 5.061 4.527 -0.000 0.000 0.355 86 F C 1.259 177.020 175.800 -0.064 0.000 1.117 86 F CA -0.797 57.203 58.000 0.000 0.000 1.139 86 F CB 1.165 40.117 39.000 -0.080 0.000 1.120 86 F HN 0.225 nan 8.300 nan 0.000 0.493 87 L N 3.704 124.960 121.223 0.054 0.000 2.534 87 L HA -0.061 4.279 4.340 -0.001 0.000 0.271 87 L C 1.005 177.857 176.870 -0.030 0.000 1.178 87 L CA -0.398 54.409 54.840 -0.056 0.000 0.907 87 L CB 0.245 42.218 42.059 -0.144 0.000 1.164 87 L HN 0.952 nan 8.230 nan 0.000 0.482 88 c N 0.717 119.301 118.600 -0.026 0.000 2.403 88 c HA -0.182 4.388 4.570 -0.001 0.000 0.282 88 c C 2.761 176.837 174.090 -0.023 0.000 1.297 88 c CA 1.319 57.629 56.329 -0.032 0.000 1.785 88 c CB -1.001 41.510 42.510 0.002 0.000 1.963 88 c HN 1.031 nan 8.230 nan 0.000 0.507 89 S N -1.453 114.240 115.700 -0.012 0.000 2.547 89 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 89 S C 1.133 175.719 174.600 -0.024 0.000 0.980 89 S CA 1.267 59.461 58.200 -0.011 0.000 0.941 89 S CB -0.670 62.530 63.200 -0.001 0.000 0.763 89 S HN 0.715 nan 8.310 nan 0.000 0.532 90 c N 0.134 118.715 118.600 -0.031 0.000 2.906 90 c HA 0.420 4.989 4.570 -0.001 0.000 0.274 90 c C 1.482 175.540 174.090 -0.052 0.000 1.257 90 c CA -0.613 55.694 56.329 -0.036 0.000 1.695 90 c CB -1.420 41.072 42.510 -0.030 0.000 1.958 90 c HN 0.705 nan 8.230 nan 0.000 0.619 91 c N 0.396 118.962 118.600 -0.057 0.000 3.255 91 c HA 0.506 5.075 4.570 -0.001 0.000 0.282 91 c C 1.817 175.900 174.090 -0.010 0.000 1.441 91 c CA 0.457 56.740 56.329 -0.076 0.000 1.785 91 c CB -1.213 41.191 42.510 -0.177 0.000 2.583 91 c HN 0.763 nan 8.230 nan 0.000 0.615 92 G N 0.558 109.353 108.800 -0.008 0.000 2.179 92 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.220 92 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.220 92 G C 0.297 175.202 174.900 0.008 0.000 0.990 92 G CA 0.087 45.190 45.100 0.005 0.000 0.646 92 G HN 0.787 nan 8.290 nan 0.000 0.517 93 G N -1.035 107.768 108.800 0.006 0.000 3.107 93 G HA2 0.920 4.880 3.960 -0.001 0.000 0.232 93 G HA3 0.920 4.880 3.960 -0.001 0.000 0.232 93 G C 0.135 175.036 174.900 0.000 0.000 1.339 93 G CA 0.893 45.998 45.100 0.008 0.000 1.033 93 G HN 1.343 nan 8.290 nan 0.000 0.567 94 T N -4.712 109.844 114.554 0.004 0.000 2.773 94 T HA 0.450 4.800 4.350 -0.001 0.000 0.278 94 T C 1.266 175.977 174.700 0.018 0.000 1.011 94 T CA 0.431 62.532 62.100 0.002 0.000 1.014 94 T CB 1.058 69.924 68.868 -0.004 0.000 1.293 94 T HN 0.237 nan 8.240 nan 0.000 0.554 95 T N 1.367 115.938 114.554 0.028 0.000 2.778 95 T HA -0.065 4.285 4.350 -0.001 0.000 0.269 95 T C 1.642 176.366 174.700 0.041 0.000 1.050 95 T CA 2.139 64.276 62.100 0.062 0.000 1.137 95 T CB -0.703 68.208 68.868 0.071 0.000 0.860 95 T HN 0.956 nan 8.240 nan 0.000 0.468 96 T N -0.368 114.195 114.554 0.015 0.000 3.132 96 T HA 0.277 4.627 4.350 -0.001 0.000 0.274 96 T C 0.348 175.042 174.700 -0.009 0.000 1.011 96 T CA -0.392 61.706 62.100 -0.003 0.000 0.899 96 T CB 0.120 68.979 68.868 -0.015 0.000 1.089 96 T HN 0.404 nan 8.240 nan 0.000 0.543 97 T N -0.565 113.990 114.554 0.001 0.000 2.881 97 T HA 0.567 4.916 4.350 -0.001 0.000 0.290 97 T C -0.093 174.615 174.700 0.013 0.000 1.000 97 T CA -0.696 61.404 62.100 -0.000 0.000 0.978 97 T CB 0.751 69.618 68.868 -0.003 0.000 0.997 97 T HN 0.206 nan 8.240 nan 0.000 0.443 98 c N 4.608 123.218 118.600 0.017 0.000 2.662 98 c HA 0.370 4.940 4.570 -0.001 0.000 0.420 98 c C -1.711 172.401 174.090 0.037 0.000 1.314 98 c CA -0.504 55.847 56.329 0.037 0.000 1.963 98 c CB -0.420 42.111 42.510 0.036 0.000 2.686 98 c HN 0.707 nan 8.230 nan 0.000 0.609 99 P HA 0.110 nan 4.420 nan 0.000 0.267 99 P C -2.465 174.848 177.300 0.022 0.000 1.201 99 P CA -0.511 62.627 63.100 0.063 0.000 0.775 99 P CB -0.230 31.567 31.700 0.162 0.000 0.854 100 P HA 0.018 nan 4.420 nan 0.000 0.262 100 P C 0.926 178.194 177.300 -0.052 0.000 1.182 100 P CA 1.498 64.585 63.100 -0.021 0.000 0.761 100 P CB -0.015 31.674 31.700 -0.019 0.000 0.795 101 G N 1.710 110.478 108.800 -0.053 0.000 2.159 101 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.256 101 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.256 101 G C 0.183 175.018 174.900 -0.109 0.000 0.977 101 G CA 0.263 45.318 45.100 -0.076 0.000 0.652 101 G HN 0.823 nan 8.290 nan 0.000 0.531 102 S N -0.879 114.763 115.700 -0.096 0.000 2.568 102 S HA 0.845 5.315 4.470 -0.001 0.000 0.302 102 S C -0.418 174.174 174.600 -0.012 0.000 1.082 102 S CA 0.121 58.271 58.200 -0.082 0.000 1.009 102 S CB 2.727 65.871 63.200 -0.092 0.000 1.069 102 S HN 0.562 nan 8.310 nan 0.000 0.500 103 T N 3.430 117.991 114.554 0.012 0.000 2.829 103 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 103 T C -2.902 171.834 174.700 0.060 0.000 0.999 103 T CA -1.370 60.747 62.100 0.029 0.000 0.983 103 T CB 1.551 70.438 68.868 0.031 0.000 0.968 103 T HN 0.455 nan 8.240 nan 0.000 0.446 104 P HA 0.149 nan 4.420 nan 0.000 0.268 104 P C -0.273 177.104 177.300 0.129 0.000 1.204 104 P CA -0.442 62.701 63.100 0.072 0.000 0.768 104 P CB 0.270 31.970 31.700 0.000 0.000 0.842 105 S N 3.823 119.654 115.700 0.218 0.000 2.531 105 S HA 0.217 4.687 4.470 -0.001 0.000 0.279 105 S C -1.535 173.258 174.600 0.320 0.000 1.305 105 S CA -0.889 57.472 58.200 0.267 0.000 1.058 105 S CB 0.265 63.653 63.200 0.313 0.000 0.899 105 S HN 0.357 nan 8.310 nan 0.000 0.493 106 P HA 0.086 nan 4.420 nan 0.000 0.229 106 P C 0.602 178.038 177.300 0.227 0.000 1.160 106 P CA 0.561 63.783 63.100 0.203 0.000 0.777 106 P CB -0.241 31.542 31.700 0.138 0.000 0.814 107 I N -3.299 117.387 120.570 0.193 0.000 3.133 107 I HA 0.746 4.916 4.170 -0.001 0.000 0.311 107 I C -0.197 175.788 176.117 -0.220 0.000 1.072 107 I CA -1.216 60.108 61.300 0.040 0.000 1.015 107 I CB 2.144 40.283 38.000 0.232 0.000 1.233 107 I HN -0.153 nan 8.210 nan 0.000 0.473 111 G N 0.825 109.752 108.800 0.212 0.000 2.430 111 G HA2 0.617 4.577 3.960 -0.001 0.000 0.300 111 G HA3 0.617 4.577 3.960 -0.001 0.000 0.300 111 G C -1.322 173.674 174.900 0.160 0.000 1.330 111 G CA 0.012 45.236 45.100 0.207 0.000 0.813 111 G HN 1.155 nan 8.290 nan 0.000 0.487 112 T N -2.597 112.050 114.554 0.155 0.000 2.888 112 T HA 0.658 5.008 4.350 -0.001 0.000 0.284 112 T C -0.511 174.312 174.700 0.206 0.000 1.017 112 T CA -0.629 61.566 62.100 0.158 0.000 1.022 112 T CB 1.397 70.335 68.868 0.117 0.000 1.013 112 T HN 0.870 nan 8.240 nan 0.000 0.465 113 c N 2.502 121.263 118.600 0.269 0.000 2.563 113 c HA 0.630 5.200 4.570 -0.001 0.000 0.314 113 c C -0.207 174.140 174.090 0.428 0.000 1.199 113 c CA -0.756 55.777 56.329 0.340 0.000 1.564 113 c CB 0.489 43.192 42.510 0.323 0.000 2.173 113 c HN 1.142 nan 8.230 nan 0.000 0.485 114 H N 2.358 121.581 119.070 0.256 0.000 2.580 114 H HA 0.315 4.871 4.556 -0.001 0.000 0.322 114 H C 0.098 175.504 175.328 0.131 0.000 1.082 114 H CA 0.499 56.637 56.048 0.150 0.000 1.383 114 H CB 0.590 30.389 29.762 0.061 0.000 1.450 114 H HN 0.637 nan 8.280 nan 0.000 0.505 115 N N 6.489 124.789 118.700 -0.667 0.000 2.462 115 N HA 0.128 4.868 4.740 -0.001 0.000 0.242 115 N C -2.047 172.930 175.510 -0.888 0.000 1.010 115 N CA -2.352 50.092 53.050 -1.010 0.000 0.939 115 N CB 1.300 39.013 38.487 -1.290 0.000 1.127 115 N HN 0.494 nan 8.380 nan 0.000 0.509 116 P HA -0.072 nan 4.420 nan 0.000 0.226 116 P C 0.254 177.262 177.300 -0.486 0.000 1.153 116 P CA 1.201 64.023 63.100 -0.463 0.000 0.777 116 P CB 0.417 31.883 31.700 -0.390 0.000 0.794 117 H N 0.906 119.779 119.070 -0.328 0.000 2.329 117 H HA -0.051 4.505 4.556 -0.001 0.000 0.306 117 H C 1.500 176.710 175.328 -0.197 0.000 1.062 117 H CA 1.757 57.667 56.048 -0.229 0.000 1.364 117 H CB -0.429 29.189 29.762 -0.241 0.000 1.409 117 H HN 0.227 nan 8.280 nan 0.000 0.519 118 D N -0.671 119.643 120.400 -0.144 0.000 2.363 118 D HA 0.103 4.742 4.640 -0.001 0.000 0.214 118 D C 1.573 177.794 176.300 -0.133 0.000 1.093 118 D CA 0.515 54.450 54.000 -0.108 0.000 0.837 118 D CB -0.024 40.728 40.800 -0.081 0.000 0.948 118 D HN 0.479 nan 8.370 nan 0.000 0.507 119 G N 0.272 108.943 108.800 -0.216 0.000 2.189 119 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.267 119 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.267 119 G C 0.264 175.060 174.900 -0.174 0.000 0.975 119 G CA 0.640 45.639 45.100 -0.168 0.000 0.644 119 G HN 0.500 nan 8.290 nan 0.000 0.537 120 K N 0.298 120.544 120.400 -0.258 0.000 2.168 120 K HA 0.535 4.854 4.320 -0.001 0.000 0.239 120 K C -0.839 175.569 176.600 -0.321 0.000 0.999 120 K CA -0.835 55.297 56.287 -0.259 0.000 0.900 120 K CB 0.964 33.263 32.500 -0.335 0.000 1.111 120 K HN 0.084 nan 8.250 nan 0.000 0.452 121 D N 0.748 120.960 120.400 -0.313 0.000 2.185 121 D HA 0.306 4.945 4.640 -0.001 0.000 0.247 121 D C -0.912 175.167 176.300 -0.369 0.000 1.027 121 D CA -0.159 53.759 54.000 -0.138 0.000 0.861 121 D CB 1.091 41.903 40.800 0.021 0.000 1.202 121 D HN 0.286 nan 8.370 nan 0.000 0.453 122 Y N 0.142 120.515 120.300 0.122 0.000 2.499 122 Y HA 0.376 4.926 4.550 -0.001 0.000 0.347 122 Y C 0.183 176.146 175.900 0.105 0.000 0.987 122 Y CA -0.959 57.222 58.100 0.135 0.000 1.044 122 Y CB 1.700 40.320 38.460 0.266 0.000 1.245 122 Y HN 0.098 nan 8.280 nan 0.000 0.461 123 L N 4.493 125.832 121.223 0.194 0.000 2.319 123 L HA 0.319 4.658 4.340 -0.001 0.000 0.280 123 L C -0.777 176.118 176.870 0.041 0.000 1.099 123 L CA -0.218 54.679 54.840 0.095 0.000 0.828 123 L CB 0.283 42.373 42.059 0.050 0.000 1.150 123 L HN 0.423 nan 8.230 nan 0.000 0.442 124 I N 2.389 122.917 120.570 -0.069 0.000 2.441 124 I HA 0.265 4.435 4.170 -0.001 0.000 0.295 124 I C 0.111 175.989 176.117 -0.397 0.000 0.994 124 I CA -0.221 60.895 61.300 -0.307 0.000 1.144 124 I CB 1.853 39.522 38.000 -0.552 0.000 1.314 124 I HN 0.427 nan 8.210 nan 0.000 0.445 125 S N 5.415 120.904 115.700 -0.352 0.000 2.433 125 S HA 0.493 4.963 4.470 -0.001 0.000 0.310 125 S C -0.911 173.507 174.600 -0.304 0.000 1.097 125 S CA -0.360 57.678 58.200 -0.269 0.000 1.103 125 S CB 0.187 63.349 63.200 -0.063 0.000 0.992 125 S HN 0.308 nan 8.310 nan 0.000 0.469 126 Y N 5.020 125.241 120.300 -0.132 0.000 2.802 126 Y HA 0.293 4.842 4.550 -0.001 0.000 0.330 126 Y C 1.172 177.010 175.900 -0.104 0.000 1.193 126 Y CA -0.687 57.376 58.100 -0.062 0.000 1.427 126 Y CB 0.006 38.441 38.460 -0.042 0.000 1.357 126 Y HN 0.590 nan 8.280 nan 0.000 0.501 127 H N 1.495 120.622 119.070 0.095 0.000 2.615 127 H HA 0.136 4.692 4.556 -0.001 0.000 0.363 127 H C -0.489 174.947 175.328 0.180 0.000 1.148 127 H CA 0.011 56.124 56.048 0.109 0.000 1.401 127 H CB 1.157 30.954 29.762 0.058 0.000 1.461 127 H HN 0.503 nan 8.280 nan 0.000 0.588 128 D N 0.634 121.237 120.400 0.338 0.000 2.326 128 D HA 0.241 4.881 4.640 -0.001 0.000 0.251 128 D C -0.250 176.182 176.300 0.220 0.000 1.023 128 D CA -0.253 53.939 54.000 0.320 0.000 0.966 128 D CB 1.431 42.502 40.800 0.451 0.000 1.156 128 D HN 0.381 nan 8.370 nan 0.000 0.494 129 c N 0.800 119.476 118.600 0.126 0.000 2.376 129 c HA 0.706 5.276 4.570 -0.001 0.000 0.335 129 c C 0.092 174.232 174.090 0.083 0.000 1.229 129 c CA -0.571 55.818 56.329 0.100 0.000 1.867 129 c CB 0.377 42.946 42.510 0.098 0.000 2.319 129 c HN 0.569 nan 8.230 nan 0.000 0.515 130 c N 0.724 119.374 118.600 0.084 0.000 2.889 130 c HA 0.878 5.447 4.570 -0.001 0.000 0.307 130 c C 0.998 175.104 174.090 0.028 0.000 1.251 130 c CA 0.395 56.775 56.329 0.085 0.000 1.593 130 c CB 0.875 43.458 42.510 0.122 0.000 2.104 130 c HN 1.306 nan 8.230 nan 0.000 0.476 131 G N 1.519 110.336 108.800 0.028 0.000 2.141 131 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.242 131 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.242 131 G C -0.392 174.468 174.900 -0.067 0.000 0.982 131 G CA 0.259 45.355 45.100 -0.007 0.000 0.662 131 G HN 0.737 nan 8.290 nan 0.000 0.527 132 K N 0.154 120.485 120.400 -0.115 0.000 2.482 132 K HA 0.608 4.928 4.320 -0.001 0.000 0.257 132 K C 0.600 177.182 176.600 -0.030 0.000 0.969 132 K CA -0.269 55.908 56.287 -0.183 0.000 0.842 132 K CB 1.635 33.810 32.500 -0.541 0.000 1.359 132 K HN 0.248 nan 8.250 nan 0.000 0.441 133 T N -1.076 113.486 114.554 0.013 0.000 2.813 133 T HA 0.292 4.642 4.350 -0.001 0.000 0.297 133 T C 0.542 175.347 174.700 0.175 0.000 1.036 133 T CA -0.861 61.291 62.100 0.088 0.000 1.044 133 T CB 0.674 69.571 68.868 0.048 0.000 0.993 133 T HN 0.609 nan 8.240 nan 0.000 0.535 134 A N 0.450 123.351 122.820 0.135 0.000 2.580 134 A HA 0.133 4.452 4.320 -0.001 0.000 0.244 134 A C 1.883 179.348 177.584 -0.198 0.000 1.045 134 A CA -0.068 52.019 52.037 0.082 0.000 0.761 134 A CB -0.954 18.178 19.000 0.221 0.000 0.962 134 A HN 1.192 nan 8.150 nan 0.000 0.512 135 c N 2.661 120.990 118.600 -0.452 0.000 2.413 135 c HA 0.152 4.721 4.570 -0.001 0.000 0.276 135 c C 2.278 175.929 174.090 -0.733 0.000 1.236 135 c CA 1.778 57.759 56.329 -0.580 0.000 1.735 135 c CB -1.555 40.537 42.510 -0.697 0.000 2.031 135 c HN 2.239 nan 8.230 nan 0.000 0.474 136 G N 0.202 108.030 108.800 -1.620 0.000 2.179 136 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 136 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 136 G C 0.111 174.598 174.900 -0.689 0.000 0.977 136 G CA 0.536 44.823 45.100 -1.355 0.000 0.641 136 G HN 0.724 nan 8.290 nan 0.000 0.533 137 R N -1.407 118.799 120.500 -0.489 0.000 2.664 137 R HA 0.622 4.962 4.340 -0.001 0.000 0.286 137 R C 0.898 177.243 176.300 0.075 0.000 0.967 137 R CA -0.016 56.012 56.100 -0.121 0.000 0.933 137 R CB 1.245 31.473 30.300 -0.120 0.000 1.146 137 R HN 0.677 nan 8.270 nan 0.000 0.468 138 c N 2.014 120.666 118.600 0.087 0.000 3.690 138 c HA -0.139 4.431 4.570 -0.001 0.000 0.295 138 c C 0.490 174.678 174.090 0.163 0.000 1.283 138 c CA 0.361 56.747 56.329 0.095 0.000 2.212 138 c CB -2.288 40.244 42.510 0.037 0.000 1.407 138 c HN 0.764 nan 8.230 nan 0.000 0.595 139 Q N -0.011 119.922 119.800 0.222 0.000 2.297 139 Q HA 0.435 4.775 4.340 -0.001 0.000 0.267 139 Q C 0.003 176.008 176.000 0.008 0.000 1.006 139 Q CA 0.259 56.144 55.803 0.137 0.000 0.896 139 Q CB 0.531 29.371 28.738 0.170 0.000 1.186 139 Q HN 0.826 nan 8.270 nan 0.000 0.392 140 c N 3.641 122.200 118.600 -0.068 0.000 2.493 140 c HA 0.456 5.026 4.570 -0.001 0.000 0.326 140 c C 0.258 174.283 174.090 -0.108 0.000 1.200 140 c CA -0.740 55.549 56.329 -0.067 0.000 1.739 140 c CB 1.273 43.743 42.510 -0.067 0.000 2.300 140 c HN 0.939 nan 8.230 nan 0.000 0.500 141 N N 0.838 119.489 118.700 -0.082 0.000 2.646 141 N HA 0.166 4.905 4.740 -0.001 0.000 0.296 141 N C -0.220 175.243 175.510 -0.079 0.000 1.886 141 N CA -0.057 52.931 53.050 -0.103 0.000 0.855 141 N CB 0.517 38.945 38.487 -0.098 0.000 1.336 141 N HN 0.862 nan 8.380 nan 0.000 0.496 142 T N -1.742 112.766 114.554 -0.076 0.000 2.899 142 T HA 0.362 4.712 4.350 -0.001 0.000 0.284 142 T C 0.463 175.111 174.700 -0.086 0.000 1.004 142 T CA -0.310 61.759 62.100 -0.052 0.000 1.043 142 T CB 1.656 70.520 68.868 -0.005 0.000 1.013 142 T HN 0.093 nan 8.240 nan 0.000 0.518 143 Q N -0.068 119.701 119.800 -0.051 0.000 1.983 143 Q HA 0.156 4.496 4.340 -0.001 0.000 0.204 143 Q C -0.275 175.714 176.000 -0.019 0.000 0.789 143 Q CA -0.196 55.575 55.803 -0.054 0.000 1.007 143 Q CB 0.678 29.390 28.738 -0.042 0.000 1.229 143 Q HN 0.776 nan 8.270 nan 0.000 0.431 144 T N 2.063 116.619 114.554 0.003 0.000 2.792 144 T HA 0.060 4.410 4.350 -0.001 0.000 0.286 144 T C 0.776 175.501 174.700 0.041 0.000 0.970 144 T CA 0.496 62.617 62.100 0.036 0.000 1.187 144 T CB 0.041 68.952 68.868 0.070 0.000 0.915 144 T HN 0.340 nan 8.240 nan 0.000 0.529 145 R N 0.136 120.659 120.500 0.038 0.000 3.994 145 R HA -0.148 4.191 4.340 -0.001 0.000 0.403 145 R C 0.394 176.716 176.300 0.036 0.000 1.126 145 R CA 0.768 56.896 56.100 0.045 0.000 1.143 145 R CB -0.909 29.431 30.300 0.068 0.000 1.695 145 R HN 0.645 nan 8.270 nan 0.000 0.555 146 E N 1.671 121.878 120.200 0.011 0.000 2.398 146 E HA 0.096 4.446 4.350 -0.001 0.000 0.263 146 E C -0.189 176.418 176.600 0.011 0.000 1.046 146 E CA 0.479 56.880 56.400 0.002 0.000 0.908 146 E CB 0.597 30.276 29.700 -0.036 0.000 0.963 146 E HN 0.049 nan 8.360 nan 0.000 0.431 147 R N 3.040 123.546 120.500 0.010 0.000 2.836 147 R HA 0.485 4.825 4.340 -0.001 0.000 0.269 147 R C -2.345 173.858 176.300 -0.162 0.000 1.010 147 R CA -2.195 53.864 56.100 -0.068 0.000 0.930 147 R CB 0.878 31.135 30.300 -0.072 0.000 1.218 147 R HN 0.402 nan 8.270 nan 0.000 0.473 148 P HA 0.066 nan 4.420 nan 0.000 0.275 148 P C 0.802 177.549 177.300 -0.922 0.000 1.270 148 P CA -0.044 62.621 63.100 -0.725 0.000 0.791 148 P CB 0.354 31.629 31.700 -0.708 0.000 1.089 149 G N -0.477 107.732 108.800 -0.985 0.000 2.535 149 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 0.830 175.693 174.900 -0.062 0.000 1.122 149 G CA 0.506 45.379 45.100 -0.378 0.000 0.769 149 G HN 0.640 nan 8.290 nan 0.000 0.549 150 Y N -0.821 119.456 120.300 -0.039 0.000 2.578 150 Y HA 0.396 4.945 4.550 -0.001 0.000 0.297 150 Y C 0.946 176.879 175.900 0.055 0.000 1.176 150 Y CA -0.516 57.585 58.100 0.001 0.000 1.315 150 Y CB 0.012 38.459 38.460 -0.021 0.000 1.031 150 Y HN 0.194 nan 8.280 nan 0.000 0.524 151 E N 0.318 120.452 120.200 -0.111 0.000 3.406 151 E HA 0.119 4.468 4.350 -0.001 0.000 0.210 151 E C -0.093 176.578 176.600 0.117 0.000 1.167 151 E CA -0.466 55.966 56.400 0.054 0.000 1.132 151 E CB -0.212 29.486 29.700 -0.004 0.000 1.309 151 E HN 0.298 nan 8.360 nan 0.000 0.424 152 F N 0.224 120.157 119.950 -0.028 0.000 2.161 152 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 152 F C 1.064 176.867 175.800 0.006 0.000 1.089 152 F CA 1.461 59.405 58.000 -0.094 0.000 1.282 152 F CB 0.093 38.937 39.000 -0.259 0.000 1.010 152 F HN 0.323 nan 8.300 nan 0.000 0.485 153 F N -0.662 119.420 119.950 0.220 0.000 2.797 153 F HA 0.086 4.612 4.527 -0.001 0.000 0.302 153 F C 1.528 177.317 175.800 -0.018 0.000 1.130 153 F CA 0.273 58.277 58.000 0.007 0.000 1.387 153 F CB -0.273 38.693 39.000 -0.058 0.000 1.107 153 F HN -0.124 nan 8.300 nan 0.000 0.577 154 L N -1.257 120.067 121.223 0.168 0.000 2.607 154 L HA 0.097 4.436 4.340 -0.001 0.000 0.228 154 L C 0.549 177.483 176.870 0.106 0.000 1.123 154 L CA 0.113 55.021 54.840 0.113 0.000 0.890 154 L CB -0.315 41.798 42.059 0.090 0.000 1.103 154 L HN 0.157 nan 8.230 nan 0.000 0.468 155 H N 1.623 120.679 119.070 -0.023 0.000 2.517 155 H HA 0.107 4.662 4.556 -0.001 0.000 0.317 155 H C 0.108 175.420 175.328 -0.026 0.000 1.080 155 H CA -0.315 55.677 56.048 -0.094 0.000 1.301 155 H CB 1.207 30.842 29.762 -0.210 0.000 1.425 155 H HN 0.175 nan 8.280 nan 0.000 0.471 156 N N 2.869 121.324 118.700 -0.408 0.000 2.204 156 N HA -0.041 4.698 4.740 -0.001 0.000 0.219 156 N C -0.638 174.521 175.510 -0.587 0.000 1.151 156 N CA -0.331 52.490 53.050 -0.382 0.000 0.867 156 N CB 0.400 38.733 38.487 -0.256 0.000 1.043 156 N HN 0.446 nan 8.380 nan 0.000 0.516 157 D N 0.497 120.309 120.400 -0.979 0.000 2.336 157 D HA 0.069 4.709 4.640 -0.001 0.000 0.228 157 D C 0.417 176.367 176.300 -0.583 0.000 1.120 157 D CA 0.090 53.695 54.000 -0.658 0.000 0.839 157 D CB 0.598 41.167 40.800 -0.385 0.000 0.932 157 D HN 0.335 nan 8.370 nan 0.000 0.509 158 V N -1.867 117.605 119.914 -0.737 0.000 3.019 158 V HA 0.501 4.620 4.120 -0.001 0.000 0.317 158 V C 0.023 175.686 176.094 -0.718 0.000 1.094 158 V CA -1.334 60.574 62.300 -0.654 0.000 1.000 158 V CB 1.950 33.303 31.823 -0.782 0.000 1.060 158 V HN -0.232 nan 8.190 nan 0.000 0.443 159 N N 1.181 119.553 118.700 -0.547 0.000 2.402 159 N HA 0.230 4.970 4.740 -0.001 0.000 0.252 159 N C 0.037 175.339 175.510 -0.347 0.000 1.118 159 N CA -0.324 52.492 53.050 -0.390 0.000 0.945 159 N CB 0.240 38.604 38.487 -0.205 0.000 1.147 159 N HN 0.867 nan 8.380 nan 0.000 0.495 160 W N 2.130 123.391 121.300 -0.065 0.000 2.961 160 W HA 0.040 4.700 4.660 -0.001 0.000 0.240 160 W C 1.419 177.991 176.519 0.089 0.000 1.305 160 W CA -0.408 56.936 57.345 -0.002 0.000 1.465 160 W CB 0.147 29.590 29.460 -0.028 0.000 1.135 160 W HN 0.562 nan 8.180 nan 0.000 0.688 161 c N 0.863 119.626 118.600 0.272 0.000 2.576 161 c HA -0.077 4.493 4.570 -0.001 0.000 0.267 161 c C 2.714 176.904 174.090 0.166 0.000 1.364 161 c CA 0.452 56.923 56.329 0.237 0.000 1.723 161 c CB -1.672 40.988 42.510 0.251 0.000 1.778 161 c HN 0.527 nan 8.230 nan 0.000 0.572 162 M N 0.571 120.242 119.600 0.118 0.000 2.260 162 M HA -0.100 4.380 4.480 -0.001 0.000 0.261 162 M C 1.693 178.057 176.300 0.107 0.000 1.066 162 M CA 2.480 57.823 55.300 0.071 0.000 1.082 162 M CB -0.434 32.166 32.600 0.001 0.000 1.388 162 M HN 0.209 nan 8.290 nan 0.000 0.419 163 A N 0.411 123.325 122.820 0.157 0.000 2.390 163 A HA 0.295 4.615 4.320 -0.001 0.000 0.232 163 A C 0.337 177.997 177.584 0.127 0.000 1.233 163 A CA -0.548 51.576 52.037 0.145 0.000 0.907 163 A CB -0.336 18.772 19.000 0.181 0.000 0.967 163 A HN 0.569 nan 8.150 nan 0.000 0.512 164 N N 0.206 118.984 118.700 0.129 0.000 2.415 164 N HA -0.016 4.724 4.740 -0.001 0.000 0.248 164 N C 0.854 176.413 175.510 0.082 0.000 1.271 164 N CA 0.152 53.267 53.050 0.109 0.000 0.913 164 N CB 0.664 39.221 38.487 0.117 0.000 1.129 164 N HN 0.516 nan 8.380 nan 0.000 0.444 165 E N 0.788 121.028 120.200 0.066 0.000 2.085 165 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 165 E C 0.098 176.726 176.600 0.046 0.000 0.994 165 E CA 1.031 57.462 56.400 0.050 0.000 0.801 165 E CB 0.207 29.931 29.700 0.040 0.000 0.743 165 E HN 0.421 nan 8.360 nan 0.000 0.453 166 N N -0.207 118.522 118.700 0.049 0.000 2.442 166 N HA 0.024 4.763 4.740 -0.001 0.000 0.274 166 N C -0.109 175.442 175.510 0.069 0.000 1.002 166 N CA 0.089 53.168 53.050 0.049 0.000 0.910 166 N CB 1.678 40.185 38.487 0.033 0.000 1.244 166 N HN 0.033 nan 8.380 nan 0.000 0.492 167 S N 1.245 116.989 115.700 0.074 0.000 2.603 167 S HA -0.002 4.467 4.470 -0.001 0.000 0.220 167 S C 0.507 175.180 174.600 0.122 0.000 0.967 167 S CA -0.107 58.151 58.200 0.097 0.000 0.920 167 S CB -0.373 62.874 63.200 0.078 0.000 0.773 167 S HN 0.483 nan 8.310 nan 0.000 0.529 168 T N 3.839 118.457 114.554 0.107 0.000 2.871 168 T HA 0.134 4.484 4.350 -0.001 0.000 0.296 168 T C -0.475 174.341 174.700 0.193 0.000 0.998 168 T CA 0.003 62.184 62.100 0.134 0.000 1.162 168 T CB -0.324 68.596 68.868 0.087 0.000 0.947 168 T HN 0.394 nan 8.240 nan 0.000 0.536 169 F N 3.896 123.905 119.950 0.097 0.000 2.438 169 F HA 0.330 4.857 4.527 -0.001 0.000 0.356 169 F C 0.944 176.873 175.800 0.215 0.000 1.099 169 F CA -0.523 57.554 58.000 0.129 0.000 1.185 169 F CB 0.760 39.807 39.000 0.078 0.000 1.115 169 F HN 0.713 nan 8.300 nan 0.000 0.526 170 H N 5.010 123.685 119.070 -0.658 0.000 2.367 170 H HA 0.290 4.846 4.556 -0.001 0.000 0.304 170 H C -0.125 174.783 175.328 -0.700 0.000 1.023 170 H CA 1.094 56.846 56.048 -0.493 0.000 1.342 170 H CB 0.440 30.058 29.762 -0.240 0.000 1.486 170 H HN 0.713 nan 8.280 nan 0.000 0.596 171 c N -1.801 116.249 118.600 -0.917 0.000 3.306 171 c HA 0.675 5.245 4.570 -0.001 0.000 0.335 171 c C -0.308 173.645 174.090 -0.229 0.000 1.382 171 c CA -0.377 55.613 56.329 -0.565 0.000 1.254 171 c CB 1.325 43.623 42.510 -0.353 0.000 1.555 171 c HN 0.496 nan 8.230 nan 0.000 0.463 172 T N -0.136 114.459 114.554 0.069 0.000 2.906 172 T HA 0.850 5.199 4.350 -0.001 0.000 0.295 172 T C -0.613 174.164 174.700 0.128 0.000 1.075 172 T CA 0.271 62.497 62.100 0.209 0.000 1.005 172 T CB 2.050 71.120 68.868 0.338 0.000 1.136 172 T HN 1.395 nan 8.240 nan 0.000 0.498 173 T N 0.456 115.117 114.554 0.177 0.000 2.671 173 T HA 0.642 4.991 4.350 -0.001 0.000 0.300 173 T C -1.617 173.218 174.700 0.225 0.000 1.238 173 T CA -0.500 61.696 62.100 0.160 0.000 1.020 173 T CB 1.356 70.294 68.868 0.117 0.000 1.503 173 T HN 0.525 nan 8.240 nan 0.000 0.497 174 S N 1.361 117.171 115.700 0.183 0.000 2.733 174 S HA 0.561 5.030 4.470 -0.001 0.000 0.307 174 S C -0.845 173.709 174.600 -0.078 0.000 1.127 174 S CA -0.547 57.670 58.200 0.029 0.000 1.097 174 S CB 1.107 64.408 63.200 0.168 0.000 1.003 174 S HN 0.570 nan 8.310 nan 0.000 0.477 175 V N 4.165 124.006 119.914 -0.121 0.000 2.370 175 V HA 0.328 4.447 4.120 -0.001 0.000 0.279 175 V C 0.027 176.049 176.094 -0.119 0.000 1.029 175 V CA -0.799 61.457 62.300 -0.074 0.000 0.870 175 V CB 1.206 33.036 31.823 0.012 0.000 0.984 175 V HN 0.759 nan 8.190 nan 0.000 0.451 176 L N 6.251 127.415 121.223 -0.098 0.000 2.456 176 L HA 0.176 4.515 4.340 -0.001 0.000 0.277 176 L C 0.930 177.794 176.870 -0.010 0.000 1.124 176 L CA 0.871 55.673 54.840 -0.065 0.000 0.880 176 L CB 1.010 43.033 42.059 -0.060 0.000 1.192 176 L HN 0.521 nan 8.230 nan 0.000 0.463 177 V N 4.579 124.498 119.914 0.008 0.000 2.379 177 V HA 0.444 4.564 4.120 -0.001 0.000 0.243 177 V C 1.216 177.349 176.094 0.066 0.000 1.035 177 V CA 1.093 63.407 62.300 0.024 0.000 1.035 177 V CB -0.753 31.074 31.823 0.006 0.000 0.673 177 V HN 1.017 nan 8.190 nan 0.000 0.457 178 G N -1.630 107.250 108.800 0.133 0.000 2.343 178 G HA2 0.240 4.199 3.960 -0.001 0.000 0.289 178 G HA3 0.240 4.199 3.960 -0.001 0.000 0.289 178 G C -1.065 173.960 174.900 0.209 0.000 1.295 178 G CA -0.739 44.473 45.100 0.186 0.000 0.869 178 G HN 0.092 nan 8.290 nan 0.000 0.522 179 L N 0.000 121.277 121.223 0.090 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 179 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 179 L CB 0.000 41.962 42.059 -0.162 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502