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 2iup_1_H DATA FIRST_RESID 61 DATA SEQUENCE SLNPDLANED EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI DATA SEQUENCE GTcHNPHDGK DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW DATA SEQUENCE cMANENSTFH cTTSVLVGL 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.668 174.600 0.113 0.000 1.055 61 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 61 S CB 0.000 63.062 63.200 -0.230 0.000 0.593 62 L N 1.747 122.988 121.223 0.029 0.000 2.567 62 L HA 0.319 4.659 4.340 -0.000 0.000 0.225 62 L C -0.397 176.494 176.870 0.036 0.000 1.119 62 L CA 0.253 55.111 54.840 0.031 0.000 0.871 62 L CB 0.095 42.117 42.059 -0.062 0.000 1.036 62 L HN 0.274 nan 8.230 nan 0.000 0.459 63 N N 0.132 118.859 118.700 0.045 0.000 2.762 63 N HA 0.204 4.944 4.740 -0.000 0.000 0.252 63 N C -2.067 173.462 175.510 0.032 0.000 1.269 63 N CA -1.037 52.027 53.050 0.024 0.000 0.799 63 N CB 1.520 40.009 38.487 0.004 0.000 1.173 63 N HN -0.169 nan 8.380 nan 0.000 0.516 64 P HA -0.105 nan 4.420 nan 0.000 0.217 64 P C 0.641 177.915 177.300 -0.045 0.000 1.148 64 P CA 1.205 64.306 63.100 0.001 0.000 0.828 64 P CB 0.501 32.194 31.700 -0.013 0.000 0.783 65 D N -1.153 119.232 120.400 -0.026 0.000 2.264 65 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 65 D C 1.649 177.934 176.300 -0.026 0.000 0.966 65 D CA 0.848 54.831 54.000 -0.029 0.000 0.864 65 D CB -0.428 40.360 40.800 -0.019 0.000 0.933 65 D HN 0.240 nan 8.370 nan 0.000 0.499 66 L N -0.334 120.877 121.223 -0.020 0.000 2.567 66 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 66 L C 1.120 177.977 176.870 -0.022 0.000 1.119 66 L CA -0.279 54.551 54.840 -0.018 0.000 0.871 66 L CB -0.062 41.989 42.059 -0.012 0.000 1.036 66 L HN -0.111 nan 8.230 nan 0.000 0.459 67 A N 0.065 122.866 122.820 -0.032 0.000 2.242 67 A HA 0.236 4.556 4.320 -0.000 0.000 0.304 67 A C -0.038 177.514 177.584 -0.054 0.000 1.100 67 A CA -0.492 51.521 52.037 -0.039 0.000 0.860 67 A CB 0.124 19.098 19.000 -0.043 0.000 1.168 67 A HN 0.275 nan 8.150 nan 0.000 0.503 68 N N -0.429 118.243 118.700 -0.046 0.000 2.447 68 N HA 0.329 5.069 4.740 -0.000 0.000 0.263 68 N C 1.333 176.793 175.510 -0.084 0.000 1.226 68 N CA 0.641 53.664 53.050 -0.045 0.000 0.906 68 N CB 0.666 39.142 38.487 -0.017 0.000 1.060 68 N HN 0.736 nan 8.380 nan 0.000 0.468 69 E N 2.599 122.758 120.200 -0.069 0.000 2.058 69 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 69 E C 1.805 178.359 176.600 -0.078 0.000 0.997 69 E CA 2.234 58.586 56.400 -0.080 0.000 0.801 69 E CB -1.817 27.853 29.700 -0.051 0.000 0.746 69 E HN 0.878 nan 8.360 nan 0.000 0.450 70 D N 0.178 120.550 120.400 -0.046 0.000 2.158 70 D HA -0.238 4.401 4.640 -0.000 0.000 0.197 70 D C 1.965 178.248 176.300 -0.029 0.000 0.995 70 D CA 1.700 55.685 54.000 -0.025 0.000 0.846 70 D CB -0.488 40.309 40.800 -0.005 0.000 0.941 70 D HN 0.704 nan 8.370 nan 0.000 0.456 71 E N -0.471 119.694 120.200 -0.057 0.000 2.046 71 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 71 E C 2.441 178.898 176.600 -0.239 0.000 0.982 71 E CA 1.442 57.810 56.400 -0.054 0.000 0.800 71 E CB 0.115 29.809 29.700 -0.010 0.000 0.756 71 E HN 0.544 nan 8.360 nan 0.000 0.449 72 V N -0.116 119.517 119.914 -0.468 0.000 2.809 72 V HA -0.040 4.080 4.120 -0.000 0.000 0.256 72 V C 1.042 177.030 176.094 -0.176 0.000 1.080 72 V CA 1.461 63.297 62.300 -0.774 0.000 1.102 72 V CB -0.382 31.028 31.823 -0.688 0.000 0.705 72 V HN 0.143 nan 8.190 nan 0.000 0.475 73 N N 1.260 119.909 118.700 -0.084 0.000 2.398 73 N HA 0.127 4.867 4.740 -0.000 0.000 0.188 73 N C 0.672 176.210 175.510 0.048 0.000 1.122 73 N CA 0.835 53.885 53.050 -0.000 0.000 0.866 73 N CB 0.229 38.705 38.487 -0.018 0.000 0.970 73 N HN 0.636 nan 8.380 nan 0.000 0.462 74 S N -0.819 114.937 115.700 0.093 0.000 2.578 74 S HA 0.184 4.654 4.470 -0.000 0.000 0.283 74 S C 1.400 176.132 174.600 0.220 0.000 1.195 74 S CA -0.689 57.588 58.200 0.129 0.000 1.050 74 S CB 0.849 64.124 63.200 0.124 0.000 1.012 74 S HN 0.283 nan 8.310 nan 0.000 0.511 75 c N 2.589 121.279 118.600 0.150 0.000 2.422 75 c HA 0.011 4.581 4.570 -0.000 0.000 0.286 75 c C 1.759 175.968 174.090 0.198 0.000 1.412 75 c CA 0.304 56.723 56.329 0.150 0.000 1.786 75 c CB -1.247 41.306 42.510 0.071 0.000 1.835 75 c HN 0.822 nan 8.230 nan 0.000 0.533 76 D N -1.102 119.413 120.400 0.192 0.000 2.347 76 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 76 D C 0.589 177.030 176.300 0.236 0.000 0.985 76 D CA 0.077 54.186 54.000 0.182 0.000 0.879 76 D CB -0.330 40.560 40.800 0.149 0.000 0.919 76 D HN 0.632 nan 8.370 nan 0.000 0.526 77 Y N 2.270 122.637 120.300 0.113 0.000 2.810 77 Y HA -0.177 4.372 4.550 -0.000 0.000 0.332 77 Y C 1.861 177.734 175.900 -0.045 0.000 1.243 77 Y CA -0.672 57.436 58.100 0.014 0.000 1.537 77 Y CB 0.562 38.929 38.460 -0.156 0.000 1.265 77 Y HN 0.111 nan 8.280 nan 0.000 0.572 78 W N 6.741 127.769 121.300 -0.454 0.000 2.325 78 W HA -0.267 4.394 4.660 0.000 0.000 0.299 78 W C 1.169 177.527 176.519 -0.268 0.000 1.215 78 W CA 1.615 58.783 57.345 -0.296 0.000 1.244 78 W CB -0.549 28.754 29.460 -0.263 0.000 1.140 78 W HN 0.683 nan 8.180 nan 0.000 0.523 79 R N -0.006 119.641 120.500 -1.422 0.000 2.310 79 R HA 0.011 4.350 4.340 -0.000 0.000 0.202 79 R C 0.808 176.933 176.300 -0.292 0.000 0.933 79 R CA 0.783 56.204 56.100 -1.131 0.000 1.054 79 R CB -0.959 28.359 30.300 -1.636 0.000 0.985 79 R HN 0.083 nan 8.270 nan 0.000 0.489 80 H N 0.663 119.683 119.070 -0.083 0.000 2.660 80 H HA 0.099 4.655 4.556 -0.000 0.000 0.310 80 H C 1.215 176.578 175.328 0.058 0.000 1.080 80 H CA -0.806 55.300 56.048 0.097 0.000 1.145 80 H CB 0.091 29.913 29.762 0.098 0.000 1.432 80 H HN 0.454 nan 8.280 nan 0.000 0.542 81 c N -1.157 117.562 118.600 0.197 0.000 2.500 81 c HA 0.470 5.040 4.570 -0.000 0.000 0.273 81 c C 1.751 175.859 174.090 0.031 0.000 1.428 81 c CA 0.335 56.740 56.329 0.127 0.000 1.766 81 c CB -0.762 41.846 42.510 0.163 0.000 1.817 81 c HN 0.480 nan 8.230 nan 0.000 0.543 82 A N 0.243 122.998 122.820 -0.107 0.000 2.610 82 A HA 0.592 4.912 4.320 -0.000 0.000 0.290 82 A C -0.080 177.056 177.584 -0.747 0.000 1.001 82 A CA -0.054 51.777 52.037 -0.344 0.000 1.004 82 A CB -0.120 18.760 19.000 -0.200 0.000 1.220 82 A HN 0.309 nan 8.150 nan 0.000 0.507 83 V N 1.457 121.035 119.914 -0.560 0.000 2.488 83 V HA 0.267 4.387 4.120 -0.000 0.000 0.277 83 V C -0.422 175.490 176.094 -0.303 0.000 1.046 83 V CA -0.043 61.974 62.300 -0.471 0.000 0.986 83 V CB 1.302 32.975 31.823 -0.251 0.000 0.989 83 V HN 0.514 nan 8.190 nan 0.000 0.475 84 D N 3.750 123.972 120.400 -0.296 0.000 2.446 84 D HA 0.635 5.275 4.640 -0.000 0.000 0.251 84 D C 0.097 176.216 176.300 -0.301 0.000 1.137 84 D CA 0.716 54.551 54.000 -0.275 0.000 0.890 84 D CB 0.901 41.528 40.800 -0.289 0.000 1.071 84 D HN 0.843 nan 8.370 nan 0.000 0.528 85 G N 1.531 110.156 108.800 -0.292 0.000 2.350 85 G HA2 0.112 4.072 3.960 -0.000 0.000 0.282 85 G HA3 0.112 4.072 3.960 -0.000 0.000 0.282 85 G C -1.350 173.385 174.900 -0.275 0.000 1.314 85 G CA -1.049 43.855 45.100 -0.326 0.000 0.915 85 G HN 0.194 nan 8.290 nan 0.000 0.499 86 F N 0.933 120.987 119.950 0.174 0.000 2.404 86 F HA 0.566 5.093 4.527 -0.000 0.000 0.345 86 F C 1.138 176.898 175.800 -0.067 0.000 1.110 86 F CA -0.765 57.230 58.000 -0.007 0.000 1.130 86 F CB 1.273 40.216 39.000 -0.096 0.000 1.129 86 F HN 0.186 nan 8.300 nan 0.000 0.500 87 L N 3.363 124.620 121.223 0.057 0.000 2.462 87 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 87 L C 0.828 177.682 176.870 -0.026 0.000 1.166 87 L CA -0.405 54.404 54.840 -0.051 0.000 0.880 87 L CB 0.483 42.463 42.059 -0.132 0.000 1.142 87 L HN 0.940 nan 8.230 nan 0.000 0.473 88 c N 0.464 119.052 118.600 -0.019 0.000 2.419 88 c HA -0.133 4.436 4.570 -0.000 0.000 0.283 88 c C 2.745 176.825 174.090 -0.017 0.000 1.373 88 c CA 1.093 57.407 56.329 -0.025 0.000 1.781 88 c CB -0.946 41.573 42.510 0.014 0.000 1.886 88 c HN 1.029 nan 8.230 nan 0.000 0.520 89 S N -1.181 114.514 115.700 -0.008 0.000 2.515 89 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 89 S C 1.138 175.725 174.600 -0.022 0.000 0.987 89 S CA 1.257 59.452 58.200 -0.009 0.000 0.936 89 S CB -0.687 62.512 63.200 -0.001 0.000 0.766 89 S HN 0.703 nan 8.310 nan 0.000 0.528 90 c N 0.249 118.831 118.600 -0.030 0.000 2.906 90 c HA 0.438 5.008 4.570 -0.000 0.000 0.274 90 c C 1.397 175.455 174.090 -0.053 0.000 1.257 90 c CA -0.704 55.604 56.329 -0.035 0.000 1.695 90 c CB -1.589 40.903 42.510 -0.029 0.000 1.958 90 c HN 0.687 nan 8.230 nan 0.000 0.619 91 c N 0.670 119.236 118.600 -0.057 0.000 3.115 91 c HA 0.504 5.074 4.570 -0.000 0.000 0.277 91 c C 1.818 175.905 174.090 -0.006 0.000 1.460 91 c CA 0.428 56.713 56.329 -0.074 0.000 1.789 91 c CB -1.350 41.054 42.510 -0.177 0.000 2.674 91 c HN 0.773 nan 8.230 nan 0.000 0.582 92 G N 0.767 109.562 108.800 -0.008 0.000 2.157 92 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.239 92 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.239 92 G C 0.336 175.241 174.900 0.009 0.000 0.982 92 G CA 0.180 45.282 45.100 0.004 0.000 0.650 92 G HN 0.791 nan 8.290 nan 0.000 0.527 93 G N -1.154 107.652 108.800 0.009 0.000 2.990 93 G HA2 0.934 4.894 3.960 -0.000 0.000 0.208 93 G HA3 0.934 4.894 3.960 -0.000 0.000 0.208 93 G C 0.200 175.101 174.900 0.002 0.000 1.334 93 G CA 0.886 45.993 45.100 0.011 0.000 1.024 93 G HN 1.404 nan 8.290 nan 0.000 0.574 94 T N -4.957 109.600 114.554 0.006 0.000 2.742 94 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 94 T C 1.235 175.946 174.700 0.019 0.000 1.025 94 T CA 0.453 62.555 62.100 0.003 0.000 1.020 94 T CB 1.029 69.894 68.868 -0.005 0.000 1.317 94 T HN 0.224 nan 8.240 nan 0.000 0.538 95 T N 1.394 115.963 114.554 0.024 0.000 2.849 95 T HA -0.029 4.321 4.350 -0.000 0.000 0.270 95 T C 1.504 176.231 174.700 0.045 0.000 1.066 95 T CA 2.052 64.188 62.100 0.059 0.000 1.130 95 T CB -0.671 68.231 68.868 0.056 0.000 0.864 95 T HN 0.960 nan 8.240 nan 0.000 0.481 96 T N -0.386 114.179 114.554 0.018 0.000 3.231 96 T HA 0.319 4.669 4.350 -0.000 0.000 0.292 96 T C 0.173 174.871 174.700 -0.004 0.000 1.001 96 T CA -0.459 61.642 62.100 0.003 0.000 0.920 96 T CB 0.184 69.044 68.868 -0.013 0.000 1.140 96 T HN 0.381 nan 8.240 nan 0.000 0.525 97 T N -0.763 113.795 114.554 0.007 0.000 2.952 97 T HA 0.567 4.917 4.350 -0.000 0.000 0.305 97 T C -0.163 174.548 174.700 0.019 0.000 1.064 97 T CA -0.671 61.431 62.100 0.005 0.000 1.008 97 T CB 0.753 69.620 68.868 -0.001 0.000 1.078 97 T HN 0.223 nan 8.240 nan 0.000 0.459 98 c N 4.233 122.847 118.600 0.023 0.000 2.652 98 c HA 0.441 5.011 4.570 -0.000 0.000 0.412 98 c C -1.748 172.364 174.090 0.038 0.000 1.294 98 c CA -0.563 55.791 56.329 0.042 0.000 2.127 98 c CB -0.326 42.210 42.510 0.042 0.000 2.691 98 c HN 0.710 nan 8.230 nan 0.000 0.615 99 P HA 0.123 nan 4.420 nan 0.000 0.268 99 P C -2.498 174.809 177.300 0.012 0.000 1.208 99 P CA -0.593 62.541 63.100 0.057 0.000 0.777 99 P CB -0.303 31.488 31.700 0.151 0.000 0.875 100 P HA 0.027 nan 4.420 nan 0.000 0.262 100 P C 0.931 178.197 177.300 -0.058 0.000 1.182 100 P CA 1.529 64.613 63.100 -0.026 0.000 0.761 100 P CB -0.047 31.640 31.700 -0.023 0.000 0.795 101 G N 1.811 110.578 108.800 -0.055 0.000 2.159 101 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.256 101 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.256 101 G C 0.170 175.008 174.900 -0.104 0.000 0.977 101 G CA 0.251 45.306 45.100 -0.075 0.000 0.652 101 G HN 0.802 nan 8.290 nan 0.000 0.531 102 S N -0.674 114.969 115.700 -0.094 0.000 2.532 102 S HA 0.812 5.281 4.470 -0.000 0.000 0.301 102 S C -0.380 174.214 174.600 -0.010 0.000 1.083 102 S CA 0.078 58.229 58.200 -0.081 0.000 1.025 102 S CB 2.569 65.711 63.200 -0.097 0.000 1.056 102 S HN 0.545 nan 8.310 nan 0.000 0.494 103 T N 3.936 118.499 114.554 0.015 0.000 2.797 103 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 103 T C -2.812 171.928 174.700 0.067 0.000 0.991 103 T CA -1.371 60.750 62.100 0.034 0.000 0.979 103 T CB 1.332 70.222 68.868 0.036 0.000 0.943 103 T HN 0.467 nan 8.240 nan 0.000 0.444 104 P HA 0.123 nan 4.420 nan 0.000 0.268 104 P C -0.174 177.205 177.300 0.131 0.000 1.205 104 P CA -0.400 62.749 63.100 0.083 0.000 0.771 104 P CB 0.285 31.992 31.700 0.012 0.000 0.858 105 S N 3.193 119.022 115.700 0.216 0.000 2.545 105 S HA 0.286 4.755 4.470 -0.000 0.000 0.275 105 S C -1.578 173.207 174.600 0.309 0.000 1.299 105 S CA -1.006 57.352 58.200 0.263 0.000 1.048 105 S CB 0.478 63.870 63.200 0.320 0.000 0.938 105 S HN 0.355 nan 8.310 nan 0.000 0.496 106 P HA 0.147 nan 4.420 nan 0.000 0.236 106 P C 0.418 177.863 177.300 0.243 0.000 1.177 106 P CA 0.391 63.615 63.100 0.208 0.000 0.773 106 P CB -0.269 31.518 31.700 0.146 0.000 0.878 107 I N -3.162 117.557 120.570 0.247 0.000 2.957 107 I HA 0.751 4.921 4.170 -0.000 0.000 0.310 107 I C -0.341 175.722 176.117 -0.089 0.000 1.063 107 I CA -1.216 60.171 61.300 0.143 0.000 1.033 107 I CB 2.386 40.613 38.000 0.378 0.000 1.230 107 I HN -0.195 nan 8.210 nan 0.000 0.447 111 G N 2.513 111.427 108.800 0.190 0.000 2.498 111 G HA2 0.746 4.705 3.960 -0.000 0.000 0.312 111 G HA3 0.746 4.705 3.960 -0.000 0.000 0.312 111 G C -1.129 173.859 174.900 0.147 0.000 1.230 111 G CA -0.786 44.468 45.100 0.257 0.000 0.968 111 G HN 0.629 nan 8.290 nan 0.000 0.481 112 T N 0.333 114.975 114.554 0.147 0.000 2.772 112 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 112 T C -0.502 174.315 174.700 0.194 0.000 0.994 112 T CA -0.185 62.003 62.100 0.146 0.000 0.951 112 T CB 0.597 69.528 68.868 0.106 0.000 0.933 112 T HN 0.573 nan 8.240 nan 0.000 0.447 113 c N 2.607 121.369 118.600 0.270 0.000 2.561 113 c HA 0.539 5.108 4.570 -0.000 0.000 0.319 113 c C 0.129 174.484 174.090 0.441 0.000 1.198 113 c CA -0.991 55.551 56.329 0.356 0.000 1.665 113 c CB 0.531 43.266 42.510 0.375 0.000 2.258 113 c HN 0.991 nan 8.230 nan 0.000 0.493 114 H N 2.184 121.408 119.070 0.257 0.000 2.527 114 H HA 0.349 4.904 4.556 -0.000 0.000 0.321 114 H C 0.004 175.328 175.328 -0.006 0.000 1.087 114 H CA 0.381 56.492 56.048 0.105 0.000 1.337 114 H CB 0.553 30.336 29.762 0.034 0.000 1.440 114 H HN 0.640 nan 8.280 nan 0.000 0.490 115 N N 6.549 124.713 118.700 -0.894 0.000 2.439 115 N HA 0.133 4.872 4.740 -0.000 0.000 0.249 115 N C -2.058 172.850 175.510 -1.002 0.000 1.003 115 N CA -2.426 49.824 53.050 -1.334 0.000 0.942 115 N CB 1.388 38.919 38.487 -1.593 0.000 1.115 115 N HN 0.474 nan 8.380 nan 0.000 0.505 116 P HA -0.059 nan 4.420 nan 0.000 0.229 116 P C 0.622 177.669 177.300 -0.422 0.000 1.160 116 P CA 1.055 63.896 63.100 -0.431 0.000 0.777 116 P CB 0.314 31.817 31.700 -0.328 0.000 0.814 117 H N 0.818 119.700 119.070 -0.314 0.000 2.403 117 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 117 H C 1.237 176.457 175.328 -0.179 0.000 1.059 117 H CA 1.784 57.712 56.048 -0.199 0.000 1.363 117 H CB -0.149 29.500 29.762 -0.187 0.000 1.410 117 H HN 0.339 nan 8.280 nan 0.000 0.528 118 D N -1.398 118.922 120.400 -0.132 0.000 2.469 118 D HA 0.084 4.724 4.640 -0.000 0.000 0.213 118 D C 1.550 177.772 176.300 -0.130 0.000 1.135 118 D CA 0.564 54.504 54.000 -0.100 0.000 0.834 118 D CB 0.223 40.985 40.800 -0.063 0.000 1.009 118 D HN 0.343 nan 8.370 nan 0.000 0.507 119 G N 0.640 109.301 108.800 -0.232 0.000 2.155 119 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.257 119 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.257 119 G C 0.094 174.928 174.900 -0.111 0.000 0.983 119 G CA 0.598 45.613 45.100 -0.141 0.000 0.676 119 G HN 0.508 nan 8.290 nan 0.000 0.528 120 K N 0.192 120.436 120.400 -0.259 0.000 2.185 120 K HA 0.574 4.894 4.320 -0.000 0.000 0.240 120 K C -0.899 175.509 176.600 -0.320 0.000 0.983 120 K CA -0.957 55.175 56.287 -0.257 0.000 0.873 120 K CB 1.209 33.503 32.500 -0.344 0.000 1.118 120 K HN 0.063 nan 8.250 nan 0.000 0.441 121 D N 0.951 121.174 120.400 -0.295 0.000 2.192 121 D HA 0.296 4.935 4.640 -0.000 0.000 0.246 121 D C -0.968 175.139 176.300 -0.321 0.000 1.042 121 D CA -0.141 53.785 54.000 -0.123 0.000 0.847 121 D CB 1.116 41.927 40.800 0.019 0.000 1.186 121 D HN 0.306 nan 8.370 nan 0.000 0.461 122 Y N 0.187 120.560 120.300 0.121 0.000 2.462 122 Y HA 0.327 4.877 4.550 -0.000 0.000 0.346 122 Y C 0.230 176.199 175.900 0.116 0.000 0.976 122 Y CA -1.013 57.172 58.100 0.141 0.000 1.044 122 Y CB 1.651 40.274 38.460 0.271 0.000 1.230 122 Y HN 0.067 nan 8.280 nan 0.000 0.455 123 L N 5.004 126.346 121.223 0.198 0.000 2.410 123 L HA 0.247 4.587 4.340 -0.000 0.000 0.273 123 L C -0.631 176.266 176.870 0.046 0.000 1.144 123 L CA -0.075 54.822 54.840 0.095 0.000 0.863 123 L CB 0.068 42.156 42.059 0.048 0.000 1.140 123 L HN 0.420 nan 8.230 nan 0.000 0.463 124 I N 2.408 122.941 120.570 -0.061 0.000 2.474 124 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 124 I C 0.163 176.010 176.117 -0.450 0.000 1.005 124 I CA -0.179 60.949 61.300 -0.286 0.000 1.113 124 I CB 1.802 39.539 38.000 -0.439 0.000 1.289 124 I HN 0.474 nan 8.210 nan 0.000 0.436 125 S N 5.759 121.208 115.700 -0.417 0.000 2.433 125 S HA 0.470 4.940 4.470 -0.000 0.000 0.310 125 S C -0.835 173.496 174.600 -0.448 0.000 1.097 125 S CA -0.349 57.629 58.200 -0.369 0.000 1.103 125 S CB 0.131 63.260 63.200 -0.118 0.000 0.992 125 S HN 0.339 nan 8.310 nan 0.000 0.469 126 Y N 5.268 125.452 120.300 -0.194 0.000 2.817 126 Y HA 0.264 4.814 4.550 -0.000 0.000 0.339 126 Y C 1.157 176.966 175.900 -0.151 0.000 1.281 126 Y CA -0.723 57.310 58.100 -0.111 0.000 1.564 126 Y CB -0.077 38.327 38.460 -0.093 0.000 1.628 126 Y HN 0.601 nan 8.280 nan 0.000 0.489 127 H N 1.215 120.327 119.070 0.070 0.000 2.815 127 H HA 0.050 4.606 4.556 -0.001 0.000 0.350 127 H C -0.342 175.094 175.328 0.180 0.000 1.080 127 H CA 0.175 56.283 56.048 0.100 0.000 1.433 127 H CB 0.948 30.744 29.762 0.056 0.000 1.432 127 H HN 0.489 nan 8.280 nan 0.000 0.592 128 D N 1.130 121.735 120.400 0.341 0.000 2.340 128 D HA 0.203 4.842 4.640 -0.000 0.000 0.251 128 D C -0.132 176.320 176.300 0.252 0.000 1.080 128 D CA -0.223 53.987 54.000 0.350 0.000 0.971 128 D CB 1.272 42.355 40.800 0.473 0.000 1.137 128 D HN 0.394 nan 8.370 nan 0.000 0.475 129 c N 0.987 119.693 118.600 0.177 0.000 2.355 129 c HA 0.682 5.252 4.570 -0.000 0.000 0.332 129 c C 0.165 174.324 174.090 0.116 0.000 1.255 129 c CA -0.625 55.782 56.329 0.130 0.000 1.792 129 c CB 0.246 42.826 42.510 0.117 0.000 2.300 129 c HN 0.563 nan 8.230 nan 0.000 0.515 130 c N 0.695 119.357 118.600 0.104 0.000 2.971 130 c HA 0.888 5.458 4.570 -0.000 0.000 0.310 130 c C 1.048 175.161 174.090 0.038 0.000 1.285 130 c CA 0.407 56.797 56.329 0.102 0.000 1.593 130 c CB 0.906 43.498 42.510 0.138 0.000 2.076 130 c HN 1.298 nan 8.230 nan 0.000 0.472 131 G N 1.342 110.163 108.800 0.036 0.000 2.143 131 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.249 131 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.249 131 G C -0.403 174.460 174.900 -0.062 0.000 0.981 131 G CA 0.392 45.491 45.100 -0.002 0.000 0.665 131 G HN 0.750 nan 8.290 nan 0.000 0.528 132 K N 0.247 120.585 120.400 -0.102 0.000 2.477 132 K HA 0.600 4.920 4.320 -0.000 0.000 0.255 132 K C 0.691 177.271 176.600 -0.032 0.000 0.952 132 K CA -0.249 55.931 56.287 -0.178 0.000 0.826 132 K CB 1.669 33.843 32.500 -0.544 0.000 1.331 132 K HN 0.229 nan 8.250 nan 0.000 0.437 133 T N -0.914 113.642 114.554 0.004 0.000 2.766 133 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 133 T C 0.528 175.312 174.700 0.140 0.000 1.024 133 T CA -0.886 61.256 62.100 0.070 0.000 1.018 133 T CB 0.657 69.546 68.868 0.035 0.000 1.002 133 T HN 0.605 nan 8.240 nan 0.000 0.532 134 A N 0.053 122.924 122.820 0.085 0.000 2.566 134 A HA 0.159 4.479 4.320 -0.000 0.000 0.245 134 A C 1.855 179.262 177.584 -0.295 0.000 1.056 134 A CA -0.113 51.918 52.037 -0.011 0.000 0.757 134 A CB -0.844 18.228 19.000 0.119 0.000 0.979 134 A HN 1.170 nan 8.150 nan 0.000 0.508 135 c N 2.503 120.731 118.600 -0.621 0.000 2.429 135 c HA 0.230 4.800 4.570 -0.000 0.000 0.277 135 c C 2.233 175.855 174.090 -0.780 0.000 1.262 135 c CA 1.616 57.531 56.329 -0.689 0.000 1.733 135 c CB -1.538 40.471 42.510 -0.834 0.000 2.010 135 c HN 2.157 nan 8.230 nan 0.000 0.483 136 G N 0.265 108.101 108.800 -1.607 0.000 2.199 136 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.254 136 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.254 136 G C 0.150 174.724 174.900 -0.543 0.000 0.982 136 G CA 0.491 44.936 45.100 -1.093 0.000 0.632 136 G HN 0.696 nan 8.290 nan 0.000 0.529 137 R N -1.359 118.882 120.500 -0.431 0.000 2.589 137 R HA 0.620 4.960 4.340 -0.000 0.000 0.293 137 R C 0.873 177.225 176.300 0.087 0.000 0.963 137 R CA -0.005 56.034 56.100 -0.102 0.000 0.905 137 R CB 1.255 31.486 30.300 -0.116 0.000 1.144 137 R HN 0.668 nan 8.270 nan 0.000 0.459 138 c N 2.004 120.660 118.600 0.094 0.000 3.896 138 c HA -0.139 4.431 4.570 -0.000 0.000 0.300 138 c C 0.546 174.728 174.090 0.153 0.000 1.322 138 c CA 0.411 56.796 56.329 0.093 0.000 2.130 138 c CB -2.376 40.157 42.510 0.038 0.000 1.363 138 c HN 0.796 nan 8.230 nan 0.000 0.642 139 Q N -0.071 119.857 119.800 0.213 0.000 2.297 139 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 139 Q C 0.017 176.004 176.000 -0.021 0.000 1.006 139 Q CA 0.303 56.154 55.803 0.080 0.000 0.896 139 Q CB 0.507 29.291 28.738 0.077 0.000 1.186 139 Q HN 0.806 nan 8.270 nan 0.000 0.392 140 c N 3.524 122.067 118.600 -0.095 0.000 2.667 140 c HA 0.515 5.085 4.570 -0.000 0.000 0.323 140 c C 0.052 174.065 174.090 -0.128 0.000 1.214 140 c CA -0.777 55.499 56.329 -0.087 0.000 1.721 140 c CB 1.532 43.990 42.510 -0.087 0.000 2.275 140 c HN 0.994 nan 8.230 nan 0.000 0.491 141 N N 0.464 119.104 118.700 -0.100 0.000 2.651 141 N HA 0.190 4.930 4.740 -0.000 0.000 0.277 141 N C -0.855 174.601 175.510 -0.090 0.000 1.787 141 N CA 0.048 53.028 53.050 -0.117 0.000 0.818 141 N CB 0.523 38.947 38.487 -0.105 0.000 1.316 141 N HN 0.726 nan 8.380 nan 0.000 0.503 142 T N 0.367 114.866 114.554 -0.092 0.000 2.909 142 T HA 0.321 4.670 4.350 -0.000 0.000 0.286 142 T C 0.574 175.225 174.700 -0.081 0.000 1.002 142 T CA -0.254 61.811 62.100 -0.058 0.000 1.074 142 T CB 1.548 70.404 68.868 -0.019 0.000 0.984 142 T HN 0.125 nan 8.240 nan 0.000 0.495 143 Q N 0.675 120.449 119.800 -0.043 0.000 2.055 143 Q HA 0.142 4.482 4.340 -0.000 0.000 0.226 143 Q C -0.137 175.859 176.000 -0.008 0.000 0.805 143 Q CA -0.118 55.661 55.803 -0.041 0.000 1.072 143 Q CB 0.610 29.327 28.738 -0.035 0.000 1.219 143 Q HN 0.617 nan 8.270 nan 0.000 0.451 144 T N 1.843 116.404 114.554 0.012 0.000 2.792 144 T HA 0.063 4.413 4.350 -0.000 0.000 0.286 144 T C 0.780 175.509 174.700 0.047 0.000 0.970 144 T CA 0.319 62.443 62.100 0.040 0.000 1.187 144 T CB 0.154 69.063 68.868 0.070 0.000 0.915 144 T HN 0.351 nan 8.240 nan 0.000 0.529 145 R N 0.051 120.577 120.500 0.043 0.000 4.000 145 R HA -0.157 4.183 4.340 -0.000 0.000 0.362 145 R C 0.378 176.702 176.300 0.041 0.000 1.183 145 R CA 0.821 56.949 56.100 0.046 0.000 1.011 145 R CB -0.857 29.480 30.300 0.062 0.000 1.501 145 R HN 0.664 nan 8.270 nan 0.000 0.553 146 E N 1.624 121.839 120.200 0.025 0.000 2.360 146 E HA 0.106 4.456 4.350 -0.000 0.000 0.269 146 E C -0.208 176.405 176.600 0.021 0.000 1.022 146 E CA 0.308 56.719 56.400 0.019 0.000 0.887 146 E CB 0.599 30.292 29.700 -0.012 0.000 0.990 146 E HN 0.048 nan 8.360 nan 0.000 0.426 147 R N 3.396 123.908 120.500 0.021 0.000 2.888 147 R HA 0.517 4.857 4.340 -0.000 0.000 0.266 147 R C -2.310 173.907 176.300 -0.139 0.000 1.020 147 R CA -2.266 53.802 56.100 -0.054 0.000 0.963 147 R CB 0.775 31.034 30.300 -0.069 0.000 1.197 147 R HN 0.407 nan 8.270 nan 0.000 0.481 148 P HA 0.096 nan 4.420 nan 0.000 0.275 148 P C 0.771 177.502 177.300 -0.948 0.000 1.270 148 P CA -0.116 62.553 63.100 -0.719 0.000 0.791 148 P CB 0.359 31.659 31.700 -0.666 0.000 1.089 149 G N -0.427 107.778 108.800 -0.991 0.000 2.509 149 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 149 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 149 G C 0.847 175.701 174.900 -0.077 0.000 1.124 149 G CA 0.528 45.378 45.100 -0.417 0.000 0.776 149 G HN 0.639 nan 8.290 nan 0.000 0.547 150 Y N -0.319 119.959 120.300 -0.036 0.000 2.578 150 Y HA 0.369 4.918 4.550 -0.000 0.000 0.297 150 Y C 0.750 176.684 175.900 0.057 0.000 1.176 150 Y CA -0.551 57.552 58.100 0.005 0.000 1.315 150 Y CB -0.135 38.315 38.460 -0.017 0.000 1.031 150 Y HN 0.204 nan 8.280 nan 0.000 0.524 151 E N 0.297 120.425 120.200 -0.120 0.000 3.167 151 E HA 0.113 4.463 4.350 -0.000 0.000 0.212 151 E C -0.168 176.498 176.600 0.111 0.000 1.143 151 E CA -0.446 55.986 56.400 0.053 0.000 1.002 151 E CB -0.100 29.600 29.700 0.000 0.000 1.315 151 E HN 0.268 nan 8.360 nan 0.000 0.422 152 F N 0.376 120.317 119.950 -0.015 0.000 2.134 152 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 152 F C 1.132 176.928 175.800 -0.007 0.000 1.097 152 F CA 1.282 59.229 58.000 -0.088 0.000 1.264 152 F CB 0.094 38.945 39.000 -0.250 0.000 1.001 152 F HN 0.326 nan 8.300 nan 0.000 0.479 153 F N -0.470 119.619 119.950 0.231 0.000 2.811 153 F HA 0.083 4.610 4.527 -0.000 0.000 0.301 153 F C 1.480 177.260 175.800 -0.034 0.000 1.151 153 F CA 0.301 58.319 58.000 0.030 0.000 1.412 153 F CB -0.261 38.727 39.000 -0.019 0.000 1.113 153 F HN -0.104 nan 8.300 nan 0.000 0.579 154 L N -1.171 120.133 121.223 0.135 0.000 2.640 154 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 154 L C 0.411 177.335 176.870 0.090 0.000 1.123 154 L CA 0.118 55.012 54.840 0.092 0.000 0.900 154 L CB -0.218 41.888 42.059 0.079 0.000 1.146 154 L HN 0.155 nan 8.230 nan 0.000 0.484 155 H N 1.296 120.338 119.070 -0.047 0.000 2.457 155 H HA 0.154 4.709 4.556 -0.000 0.000 0.335 155 H C -0.043 175.275 175.328 -0.017 0.000 1.115 155 H CA -0.343 55.648 56.048 -0.096 0.000 1.219 155 H CB 1.487 31.124 29.762 -0.209 0.000 1.471 155 H HN 0.135 nan 8.280 nan 0.000 0.491 156 N N 2.806 121.239 118.700 -0.445 0.000 2.200 156 N HA -0.027 4.713 4.740 -0.000 0.000 0.224 156 N C -0.750 174.440 175.510 -0.534 0.000 1.179 156 N CA -0.339 52.496 53.050 -0.358 0.000 0.877 156 N CB 0.400 38.744 38.487 -0.239 0.000 1.072 156 N HN 0.444 nan 8.380 nan 0.000 0.519 157 D N 0.551 120.396 120.400 -0.924 0.000 2.358 157 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 157 D C 0.368 176.372 176.300 -0.493 0.000 1.123 157 D CA 0.074 53.724 54.000 -0.584 0.000 0.833 157 D CB 0.875 41.467 40.800 -0.347 0.000 0.946 157 D HN 0.327 nan 8.370 nan 0.000 0.505 158 V N -1.660 117.882 119.914 -0.620 0.000 2.919 158 V HA 0.518 4.638 4.120 -0.000 0.000 0.316 158 V C -0.077 175.622 176.094 -0.658 0.000 1.077 158 V CA -1.298 60.659 62.300 -0.572 0.000 0.977 158 V CB 2.061 33.487 31.823 -0.663 0.000 1.039 158 V HN -0.215 nan 8.190 nan 0.000 0.441 159 N N 1.620 120.005 118.700 -0.525 0.000 2.415 159 N HA 0.250 4.990 4.740 -0.000 0.000 0.246 159 N C -0.096 175.182 175.510 -0.387 0.000 1.078 159 N CA -0.332 52.479 53.050 -0.397 0.000 0.942 159 N CB 0.429 38.787 38.487 -0.215 0.000 1.140 159 N HN 0.874 nan 8.380 nan 0.000 0.501 160 W N 2.251 123.500 121.300 -0.085 0.000 3.077 160 W HA 0.106 4.766 4.660 -0.000 0.000 0.245 160 W C 1.319 177.892 176.519 0.089 0.000 1.316 160 W CA -0.417 56.925 57.345 -0.005 0.000 1.537 160 W CB 0.146 29.592 29.460 -0.024 0.000 1.131 160 W HN 0.575 nan 8.180 nan 0.000 0.695 161 c N 1.017 119.768 118.600 0.251 0.000 2.539 161 c HA -0.096 4.474 4.570 -0.000 0.000 0.271 161 c C 2.692 176.871 174.090 0.147 0.000 1.412 161 c CA 0.466 56.931 56.329 0.226 0.000 1.729 161 c CB -1.759 40.901 42.510 0.250 0.000 1.739 161 c HN 0.518 nan 8.230 nan 0.000 0.570 162 M N 0.346 119.995 119.600 0.082 0.000 2.346 162 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 162 M C 1.685 178.033 176.300 0.079 0.000 1.064 162 M CA 2.372 57.693 55.300 0.034 0.000 1.083 162 M CB -0.422 32.148 32.600 -0.051 0.000 1.399 162 M HN 0.219 nan 8.290 nan 0.000 0.435 163 A N 0.283 123.183 122.820 0.133 0.000 2.390 163 A HA 0.301 4.621 4.320 -0.000 0.000 0.232 163 A C 0.404 178.062 177.584 0.122 0.000 1.233 163 A CA -0.543 51.574 52.037 0.133 0.000 0.907 163 A CB -0.248 18.859 19.000 0.178 0.000 0.967 163 A HN 0.551 nan 8.150 nan 0.000 0.512 164 N N 0.217 118.992 118.700 0.125 0.000 2.371 164 N HA -0.016 4.723 4.740 -0.000 0.000 0.243 164 N C 0.883 176.441 175.510 0.080 0.000 1.287 164 N CA 0.248 53.363 53.050 0.107 0.000 0.911 164 N CB 0.636 39.193 38.487 0.117 0.000 1.142 164 N HN 0.525 nan 8.380 nan 0.000 0.451 165 E N 0.800 121.040 120.200 0.066 0.000 2.085 165 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 165 E C 0.082 176.709 176.600 0.045 0.000 0.994 165 E CA 1.066 57.496 56.400 0.049 0.000 0.801 165 E CB 0.213 29.936 29.700 0.040 0.000 0.743 165 E HN 0.416 nan 8.360 nan 0.000 0.453 166 N N -0.303 118.426 118.700 0.050 0.000 2.399 166 N HA 0.034 4.773 4.740 -0.000 0.000 0.280 166 N C -0.229 175.323 175.510 0.070 0.000 1.008 166 N CA 0.081 53.160 53.050 0.049 0.000 0.894 166 N CB 1.777 40.285 38.487 0.035 0.000 1.273 166 N HN 0.044 nan 8.380 nan 0.000 0.486 167 S N 1.019 116.763 115.700 0.073 0.000 2.603 167 S HA 0.014 4.483 4.470 -0.000 0.000 0.220 167 S C 0.564 175.238 174.600 0.122 0.000 0.967 167 S CA -0.150 58.107 58.200 0.095 0.000 0.920 167 S CB -0.324 62.918 63.200 0.071 0.000 0.773 167 S HN 0.488 nan 8.310 nan 0.000 0.529 168 T N 3.869 118.488 114.554 0.109 0.000 2.871 168 T HA 0.165 4.515 4.350 -0.000 0.000 0.296 168 T C -0.502 174.319 174.700 0.202 0.000 0.998 168 T CA -0.012 62.169 62.100 0.135 0.000 1.162 168 T CB -0.218 68.703 68.868 0.087 0.000 0.947 168 T HN 0.381 nan 8.240 nan 0.000 0.536 169 F N 3.764 123.775 119.950 0.102 0.000 2.420 169 F HA 0.346 4.872 4.527 -0.001 0.000 0.352 169 F C 0.895 176.824 175.800 0.215 0.000 1.108 169 F CA -0.653 57.429 58.000 0.136 0.000 1.162 169 F CB 0.790 39.847 39.000 0.095 0.000 1.118 169 F HN 0.718 nan 8.300 nan 0.000 0.510 170 H N 4.963 123.640 119.070 -0.654 0.000 2.368 170 H HA 0.292 4.848 4.556 -0.001 0.000 0.311 170 H C -0.097 174.791 175.328 -0.734 0.000 1.042 170 H CA 1.151 56.881 56.048 -0.530 0.000 1.377 170 H CB 0.451 30.062 29.762 -0.251 0.000 1.473 170 H HN 0.712 nan 8.280 nan 0.000 0.593 171 c N -1.479 116.604 118.600 -0.861 0.000 3.306 171 c HA 0.729 5.299 4.570 -0.000 0.000 0.335 171 c C -0.767 173.267 174.090 -0.093 0.000 1.382 171 c CA -0.649 55.380 56.329 -0.501 0.000 1.254 171 c CB 1.388 43.700 42.510 -0.330 0.000 1.555 171 c HN 0.412 nan 8.230 nan 0.000 0.463 172 T N 1.886 116.529 114.554 0.148 0.000 2.856 172 T HA 0.802 5.152 4.350 -0.000 0.000 0.283 172 T C 0.142 174.934 174.700 0.154 0.000 1.008 172 T CA -0.101 62.144 62.100 0.243 0.000 0.997 172 T CB 1.664 70.686 68.868 0.258 0.000 0.992 172 T HN 1.173 nan 8.240 nan 0.000 0.454 173 T N -0.971 113.701 114.554 0.197 0.000 2.949 173 T HA 0.703 5.052 4.350 -0.000 0.000 0.287 173 T C -0.423 174.417 174.700 0.234 0.000 1.034 173 T CA -0.908 61.297 62.100 0.174 0.000 1.018 173 T CB 1.356 70.307 68.868 0.139 0.000 1.135 173 T HN 0.337 nan 8.240 nan 0.000 0.532 174 S N 1.043 116.852 115.700 0.183 0.000 2.539 174 S HA 0.465 4.935 4.470 -0.000 0.000 0.235 174 S C -0.511 174.038 174.600 -0.084 0.000 1.326 174 S CA -0.741 57.489 58.200 0.050 0.000 1.183 174 S CB 0.618 63.992 63.200 0.290 0.000 1.073 174 S HN 0.694 nan 8.310 nan 0.000 0.480 175 V N 3.869 123.711 119.914 -0.120 0.000 2.406 175 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 175 V C 0.219 176.241 176.094 -0.121 0.000 1.043 175 V CA -0.741 61.516 62.300 -0.071 0.000 0.915 175 V CB 1.253 33.086 31.823 0.017 0.000 0.988 175 V HN 0.787 nan 8.190 nan 0.000 0.466 176 L N 5.476 126.638 121.223 -0.102 0.000 2.361 176 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 176 L C 0.817 177.679 176.870 -0.014 0.000 1.113 176 L CA 0.271 55.066 54.840 -0.075 0.000 0.849 176 L CB 1.187 43.195 42.059 -0.084 0.000 1.155 176 L HN 0.544 nan 8.230 nan 0.000 0.452 177 V N 4.597 124.521 119.914 0.016 0.000 2.492 177 V HA 0.458 4.578 4.120 -0.000 0.000 0.241 177 V C 1.035 177.173 176.094 0.074 0.000 1.041 177 V CA 0.951 63.269 62.300 0.030 0.000 1.057 177 V CB 0.015 31.845 31.823 0.012 0.000 0.711 177 V HN 0.995 nan 8.190 nan 0.000 0.468 178 G N -1.437 107.449 108.800 0.143 0.000 2.317 178 G HA2 0.327 4.287 3.960 -0.000 0.000 0.293 178 G HA3 0.327 4.287 3.960 -0.000 0.000 0.293 178 G C -1.320 173.714 174.900 0.223 0.000 1.287 178 G CA -0.798 44.418 45.100 0.193 0.000 0.850 178 G HN 0.091 nan 8.290 nan 0.000 0.515 179 L N 0.000 121.268 121.223 0.075 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 179 L CB 0.000 41.937 42.059 -0.203 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502