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 1lnw_1_F DATA FIRST_RESID 3 DATA SEQUENCE YPVNPDLXPA LXAVFQHVRT RIQSELDCQR LDLTPPDVHV LKLIDEQRGL DATA SEQUENCE NLQDLGRQXC RDKALITRKI RELEGRNLVR RERXXXXXXX FQLFLTDEGL DATA SEQUENCE AIHQHAEAIX SRVHDELFAP LTPVEQATLV HLLDQCL 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.901 175.900 0.002 0.000 1.272 3 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 3 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 4 P HA 0.290 nan 4.420 nan 0.000 0.268 4 P C -0.758 176.593 177.300 0.085 0.000 1.204 4 P CA -0.213 62.943 63.100 0.093 0.000 0.768 4 P CB 1.003 32.747 31.700 0.072 0.000 0.842 5 V N 3.653 123.602 119.914 0.059 0.000 2.530 5 V HA 0.067 4.187 4.120 0.000 0.000 0.282 5 V C 1.137 177.251 176.094 0.033 0.000 1.048 5 V CA -0.732 61.596 62.300 0.047 0.000 0.997 5 V CB 0.638 32.484 31.823 0.038 0.000 0.987 5 V HN 0.687 nan 8.190 nan 0.000 0.477 6 N N 6.199 124.915 118.700 0.027 0.000 2.438 6 N HA 0.085 4.825 4.740 0.000 0.000 0.267 6 N C -1.598 173.922 175.510 0.018 0.000 1.222 6 N CA -1.156 51.905 53.050 0.018 0.000 0.930 6 N CB 1.669 40.162 38.487 0.011 0.000 1.083 6 N HN 0.342 nan 8.380 nan 0.000 0.476 7 P HA -0.101 nan 4.420 nan 0.000 0.217 7 P C 0.162 177.472 177.300 0.016 0.000 1.148 7 P CA 1.165 64.275 63.100 0.016 0.000 0.828 7 P CB 0.320 32.029 31.700 0.014 0.000 0.783 8 D N -1.703 118.705 120.400 0.014 0.000 2.349 8 D HA 0.023 4.663 4.640 0.000 0.000 0.224 8 D C 0.970 177.280 176.300 0.018 0.000 1.029 8 D CA 0.089 54.097 54.000 0.014 0.000 0.879 8 D CB -0.354 40.452 40.800 0.011 0.000 0.906 8 D HN 0.091 nan 8.370 nan 0.000 0.528 12 A N 0.505 123.345 122.820 0.034 0.000 1.892 12 A HA -0.060 4.260 4.320 0.000 0.000 0.218 12 A C 1.293 178.908 177.584 0.051 0.000 1.188 12 A CA 1.093 53.151 52.037 0.035 0.000 0.631 12 A CB -0.954 18.063 19.000 0.028 0.000 0.822 12 A HN 0.255 nan 8.150 nan 0.000 0.447 16 V N 0.610 120.598 119.914 0.122 0.000 2.407 16 V HA -0.199 3.921 4.120 0.000 0.000 0.248 16 V C 2.139 178.374 176.094 0.234 0.000 1.055 16 V CA 2.428 64.816 62.300 0.146 0.000 1.049 16 V CB -0.951 30.944 31.823 0.120 0.000 0.662 16 V HN 0.579 nan 8.190 nan 0.000 0.455 17 F N 0.104 120.077 119.950 0.040 0.000 2.113 17 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 17 F C 2.784 178.591 175.800 0.011 0.000 1.103 17 F CA 1.758 59.772 58.000 0.023 0.000 1.248 17 F CB 0.008 39.025 39.000 0.028 0.000 0.999 17 F HN 0.109 nan 8.300 nan 0.000 0.475 18 Q N -0.324 119.500 119.800 0.039 0.000 2.135 18 Q HA -0.342 3.998 4.340 0.000 0.000 0.204 18 Q C 2.015 177.986 176.000 -0.048 0.000 0.981 18 Q CA 2.152 57.894 55.803 -0.102 0.000 0.856 18 Q CB -0.419 28.298 28.738 -0.035 0.000 0.902 18 Q HN 0.588 nan 8.270 nan 0.000 0.425 19 H N -0.380 118.667 119.070 -0.038 0.000 2.321 19 H HA -0.093 4.462 4.556 -0.000 0.000 0.300 19 H C 1.878 177.166 175.328 -0.068 0.000 1.087 19 H CA 1.998 58.016 56.048 -0.050 0.000 1.319 19 H CB -0.210 29.526 29.762 -0.044 0.000 1.379 19 H HN 0.058 nan 8.280 nan 0.000 0.501 20 V N 1.269 121.077 119.914 -0.177 0.000 2.295 20 V HA -0.220 3.900 4.120 0.000 0.000 0.246 20 V C 2.797 178.786 176.094 -0.176 0.000 1.049 20 V CA 1.986 64.147 62.300 -0.231 0.000 1.024 20 V CB -0.599 31.175 31.823 -0.082 0.000 0.648 20 V HN 0.401 nan 8.190 nan 0.000 0.447 21 R N 0.463 120.877 120.500 -0.143 0.000 2.097 21 R HA -0.185 4.155 4.340 0.000 0.000 0.236 21 R C 2.339 178.539 176.300 -0.167 0.000 1.135 21 R CA 2.594 58.583 56.100 -0.184 0.000 0.934 21 R CB -1.075 29.009 30.300 -0.360 0.000 0.846 21 R HN 0.536 nan 8.270 nan 0.000 0.431 22 T N 1.681 116.125 114.554 -0.183 0.000 2.720 22 T HA -0.100 4.250 4.350 0.000 0.000 0.268 22 T C 1.940 176.539 174.700 -0.168 0.000 1.037 22 T CA 1.126 63.134 62.100 -0.152 0.000 1.144 22 T CB -0.120 68.672 68.868 -0.125 0.000 0.864 22 T HN 0.267 nan 8.240 nan 0.000 0.444 23 R N 0.570 120.913 120.500 -0.261 0.000 2.081 23 R HA 0.051 4.391 4.340 0.000 0.000 0.235 23 R C 2.464 178.678 176.300 -0.144 0.000 1.131 23 R CA 1.068 57.022 56.100 -0.244 0.000 0.960 23 R CB -0.752 29.314 30.300 -0.390 0.000 0.856 23 R HN 0.457 nan 8.270 nan 0.000 0.436 24 I N 0.871 121.367 120.570 -0.123 0.000 2.252 24 I HA -0.265 3.905 4.170 0.000 0.000 0.245 24 I C 2.727 178.808 176.117 -0.061 0.000 1.102 24 I CA 1.049 62.309 61.300 -0.067 0.000 1.385 24 I CB -0.350 37.630 38.000 -0.033 0.000 1.064 24 I HN 0.141 nan 8.210 nan 0.000 0.414 25 Q N 0.411 120.168 119.800 -0.072 0.000 2.014 25 Q HA -0.248 4.092 4.340 0.000 0.000 0.207 25 Q C 2.436 178.403 176.000 -0.055 0.000 0.993 25 Q CA 2.266 58.032 55.803 -0.061 0.000 0.850 25 Q CB -0.597 28.101 28.738 -0.067 0.000 0.916 25 Q HN 0.418 nan 8.270 nan 0.000 0.417 26 S N 0.477 116.140 115.700 -0.061 0.000 2.368 26 S HA -0.246 4.224 4.470 0.000 0.000 0.226 26 S C 1.805 176.380 174.600 -0.041 0.000 1.044 26 S CA 1.939 60.109 58.200 -0.049 0.000 1.062 26 S CB -0.125 63.042 63.200 -0.054 0.000 0.931 26 S HN 0.293 nan 8.310 nan 0.000 0.440 27 E N 0.502 120.675 120.200 -0.044 0.000 2.204 27 E HA 0.052 4.402 4.350 0.000 0.000 0.194 27 E C 1.908 178.483 176.600 -0.042 0.000 0.989 27 E CA 0.667 57.047 56.400 -0.033 0.000 0.824 27 E CB -0.223 29.460 29.700 -0.028 0.000 0.756 27 E HN 0.568 nan 8.360 nan 0.000 0.477 28 L N 0.333 121.524 121.223 -0.054 0.000 2.179 28 L HA -0.117 4.223 4.340 0.000 0.000 0.208 28 L C 1.406 178.237 176.870 -0.064 0.000 1.096 28 L CA 0.813 55.608 54.840 -0.074 0.000 0.779 28 L CB -0.133 41.888 42.059 -0.065 0.000 0.922 28 L HN 0.097 nan 8.230 nan 0.000 0.443 29 D N -0.620 119.754 120.400 -0.044 0.000 2.194 29 D HA -0.107 4.533 4.640 0.000 0.000 0.204 29 D C 2.252 178.537 176.300 -0.024 0.000 0.964 29 D CA 0.981 54.961 54.000 -0.033 0.000 0.846 29 D CB -0.140 40.644 40.800 -0.028 0.000 0.962 29 D HN 0.354 nan 8.370 nan 0.000 0.490 30 C N 0.996 120.283 119.300 -0.021 0.000 2.429 30 C HA -0.089 4.371 4.460 0.000 0.000 0.277 30 C C 2.175 177.167 174.990 0.003 0.000 1.262 30 C CA 0.470 59.483 59.018 -0.007 0.000 1.733 30 C CB -0.633 27.106 27.740 -0.003 0.000 2.010 30 C HN 0.321 nan 8.230 nan 0.000 0.483 31 Q N 0.071 119.868 119.800 -0.005 0.000 2.415 31 Q HA 0.091 4.431 4.340 0.000 0.000 0.206 31 Q C 0.778 176.778 176.000 -0.000 0.000 0.946 31 Q CA 0.284 56.099 55.803 0.020 0.000 0.951 31 Q CB -0.518 28.219 28.738 -0.002 0.000 1.026 31 Q HN 0.567 nan 8.270 nan 0.000 0.510 32 R N 0.104 120.594 120.500 -0.016 0.000 3.264 32 R HA -0.175 4.165 4.340 0.000 0.000 0.251 32 R C 0.087 176.370 176.300 -0.028 0.000 0.971 32 R CA 0.200 56.291 56.100 -0.013 0.000 0.658 32 R CB -1.758 28.546 30.300 0.006 0.000 1.095 32 R HN 0.299 nan 8.270 nan 0.000 0.443 33 L N -0.210 120.974 121.223 -0.065 0.000 2.477 33 L HA 0.090 4.430 4.340 0.000 0.000 0.220 33 L C 0.407 177.251 176.870 -0.042 0.000 1.106 33 L CA 0.196 54.990 54.840 -0.078 0.000 0.851 33 L CB 0.034 41.997 42.059 -0.159 0.000 0.994 33 L HN 0.344 nan 8.230 nan 0.000 0.462 34 D N 1.257 121.637 120.400 -0.034 0.000 2.708 34 D HA -0.179 4.461 4.640 0.000 0.000 0.236 34 D C -0.397 175.892 176.300 -0.019 0.000 1.146 34 D CA 0.981 54.968 54.000 -0.022 0.000 0.662 34 D CB -1.210 39.583 40.800 -0.012 0.000 1.059 34 D HN 0.228 nan 8.370 nan 0.000 0.428 35 L N -0.611 120.596 121.223 -0.026 0.000 2.354 35 L HA 0.578 4.918 4.340 0.000 0.000 0.264 35 L C 0.857 177.717 176.870 -0.016 0.000 1.008 35 L CA -0.764 54.066 54.840 -0.015 0.000 0.819 35 L CB 2.210 44.262 42.059 -0.012 0.000 1.339 35 L HN 0.036 nan 8.230 nan 0.000 0.420 36 T N -2.884 111.666 114.554 -0.005 0.000 2.918 36 T HA 0.418 4.768 4.350 0.000 0.000 0.286 36 T C -1.954 172.752 174.700 0.010 0.000 1.026 36 T CA -2.013 60.083 62.100 -0.007 0.000 1.031 36 T CB 1.910 70.773 68.868 -0.008 0.000 1.046 36 T HN 0.363 nan 8.240 nan 0.000 0.479 37 P HA -0.085 nan 4.420 nan 0.000 0.218 37 P C -1.546 175.802 177.300 0.080 0.000 1.152 37 P CA 1.680 64.800 63.100 0.033 0.000 0.857 37 P CB -1.412 30.295 31.700 0.012 0.000 0.787 38 P HA -0.081 nan 4.420 nan 0.000 0.221 38 P C 1.385 178.750 177.300 0.109 0.000 1.150 38 P CA 1.249 64.429 63.100 0.133 0.000 0.800 38 P CB -0.360 31.392 31.700 0.087 0.000 0.787 39 D N -0.839 119.600 120.400 0.065 0.000 2.117 39 D HA -0.094 4.546 4.640 0.000 0.000 0.198 39 D C 1.973 178.312 176.300 0.064 0.000 0.982 39 D CA 1.099 55.126 54.000 0.045 0.000 0.828 39 D CB -0.558 40.259 40.800 0.027 0.000 0.967 39 D HN 0.007 nan 8.370 nan 0.000 0.464 40 V N 0.739 120.707 119.914 0.091 0.000 2.343 40 V HA -0.242 3.878 4.120 0.000 0.000 0.247 40 V C 2.351 178.537 176.094 0.154 0.000 1.051 40 V CA 1.601 63.978 62.300 0.128 0.000 1.036 40 V CB -0.722 31.177 31.823 0.127 0.000 0.654 40 V HN 0.350 nan 8.190 nan 0.000 0.451 41 H N -0.443 118.650 119.070 0.037 0.000 2.352 41 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 41 H C 2.296 177.608 175.328 -0.026 0.000 1.097 41 H CA 1.679 57.740 56.048 0.023 0.000 1.311 41 H CB 0.239 30.024 29.762 0.039 0.000 1.377 41 H HN 0.258 nan 8.280 nan 0.000 0.504 42 V N 1.100 121.038 119.914 0.040 0.000 2.295 42 V HA -0.288 3.832 4.120 0.000 0.000 0.246 42 V C 2.649 178.684 176.094 -0.098 0.000 1.049 42 V CA 1.747 64.006 62.300 -0.067 0.000 1.024 42 V CB -0.517 31.277 31.823 -0.048 0.000 0.648 42 V HN 0.406 nan 8.190 nan 0.000 0.447 43 L N -0.197 120.963 121.223 -0.105 0.000 2.046 43 L HA -0.239 4.101 4.340 0.000 0.000 0.208 43 L C 2.573 179.159 176.870 -0.474 0.000 1.077 43 L CA 2.119 56.822 54.840 -0.229 0.000 0.747 43 L CB -0.766 41.189 42.059 -0.174 0.000 0.896 43 L HN 0.324 nan 8.230 nan 0.000 0.432 44 K N 0.873 120.975 120.400 -0.497 0.000 2.020 44 K HA -0.211 4.109 4.320 0.000 0.000 0.212 44 K C 2.177 178.677 176.600 -0.166 0.000 1.050 44 K CA 1.580 57.623 56.287 -0.407 0.000 0.929 44 K CB -0.199 32.325 32.500 0.040 0.000 0.714 44 K HN 0.171 nan 8.250 nan 0.000 0.443 45 L N 0.854 122.024 121.223 -0.088 0.000 2.042 45 L HA -0.215 4.125 4.340 0.000 0.000 0.210 45 L C 2.466 179.267 176.870 -0.115 0.000 1.076 45 L CA 1.297 56.090 54.840 -0.078 0.000 0.749 45 L CB -0.418 41.581 42.059 -0.100 0.000 0.893 45 L HN 0.269 nan 8.230 nan 0.000 0.432 46 I N -0.195 120.286 120.570 -0.148 0.000 2.286 46 I HA -0.296 3.874 4.170 0.000 0.000 0.248 46 I C 2.182 178.209 176.117 -0.150 0.000 1.115 46 I CA 1.586 62.786 61.300 -0.166 0.000 1.392 46 I CB -0.365 37.544 38.000 -0.153 0.000 1.065 46 I HN 0.333 nan 8.210 nan 0.000 0.418 47 D N 0.880 121.200 120.400 -0.133 0.000 2.117 47 D HA -0.187 4.453 4.640 0.000 0.000 0.198 47 D C 2.076 178.366 176.300 -0.018 0.000 0.982 47 D CA 1.360 55.326 54.000 -0.056 0.000 0.828 47 D CB 0.132 40.906 40.800 -0.043 0.000 0.967 47 D HN 0.309 nan 8.370 nan 0.000 0.464 48 E N -0.456 119.729 120.200 -0.024 0.000 2.072 48 E HA -0.066 4.284 4.350 0.000 0.000 0.190 48 E C 0.381 176.970 176.600 -0.019 0.000 0.982 48 E CA 0.550 56.950 56.400 -0.000 0.000 0.803 48 E CB 0.033 29.739 29.700 0.010 0.000 0.755 48 E HN 0.468 nan 8.360 nan 0.000 0.453 49 Q N 1.409 121.177 119.800 -0.054 0.000 2.303 49 Q HA 0.328 4.668 4.340 0.000 0.000 0.257 49 Q C -0.639 175.295 176.000 -0.110 0.000 0.941 49 Q CA -0.589 55.174 55.803 -0.067 0.000 0.931 49 Q CB 1.465 30.157 28.738 -0.077 0.000 1.215 49 Q HN -0.143 nan 8.270 nan 0.000 0.437 50 R N 0.793 121.253 120.500 -0.067 0.000 2.442 50 R HA 0.233 4.573 4.340 0.000 0.000 0.291 50 R C 0.844 177.068 176.300 -0.125 0.000 1.069 50 R CA 1.051 57.115 56.100 -0.059 0.000 1.022 50 R CB 0.257 30.583 30.300 0.043 0.000 0.976 50 R HN 0.936 nan 8.270 nan 0.000 0.443 51 G N 3.198 111.815 108.800 -0.304 0.000 2.225 51 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 51 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 51 G C -0.050 174.714 174.900 -0.227 0.000 1.024 51 G CA 0.383 45.334 45.100 -0.249 0.000 0.784 51 G HN 0.535 nan 8.290 nan 0.000 0.507 52 L N 0.777 121.821 121.223 -0.298 0.000 2.499 52 L HA 0.496 4.836 4.340 0.000 0.000 0.281 52 L C 0.469 177.253 176.870 -0.143 0.000 1.234 52 L CA 0.152 54.881 54.840 -0.184 0.000 0.839 52 L CB 0.531 42.476 42.059 -0.189 0.000 1.104 52 L HN 0.593 nan 8.230 nan 0.000 0.500 53 N N 3.391 122.045 118.700 -0.077 0.000 2.321 53 N HA 0.178 4.918 4.740 0.000 0.000 0.290 53 N C 0.641 176.132 175.510 -0.032 0.000 1.212 53 N CA -0.733 52.297 53.050 -0.033 0.000 0.767 53 N CB 0.822 39.311 38.487 0.003 0.000 1.494 53 N HN 0.706 nan 8.380 nan 0.000 0.479 54 L N 0.273 121.487 121.223 -0.015 0.000 2.030 54 L HA -0.329 4.011 4.340 0.000 0.000 0.222 54 L C 2.761 179.616 176.870 -0.025 0.000 1.082 54 L CA 2.336 57.163 54.840 -0.021 0.000 0.785 54 L CB -0.425 41.627 42.059 -0.012 0.000 0.895 54 L HN 0.761 nan 8.230 nan 0.000 0.439 55 Q N -0.095 119.695 119.800 -0.017 0.000 2.014 55 Q HA -0.281 4.059 4.340 0.000 0.000 0.207 55 Q C 1.763 177.748 176.000 -0.026 0.000 0.993 55 Q CA 2.434 58.227 55.803 -0.017 0.000 0.850 55 Q CB -0.049 28.683 28.738 -0.009 0.000 0.916 55 Q HN 0.474 nan 8.270 nan 0.000 0.417 56 D N 0.574 120.956 120.400 -0.030 0.000 2.144 56 D HA -0.164 4.476 4.640 0.000 0.000 0.199 56 D C 1.922 178.191 176.300 -0.051 0.000 0.984 56 D CA 0.780 54.758 54.000 -0.037 0.000 0.834 56 D CB -0.300 40.476 40.800 -0.041 0.000 0.955 56 D HN 0.286 nan 8.370 nan 0.000 0.465 57 L N 0.536 121.723 121.223 -0.060 0.000 2.012 57 L HA -0.123 4.217 4.340 0.000 0.000 0.210 57 L C 2.311 179.136 176.870 -0.074 0.000 1.073 57 L CA 1.713 56.506 54.840 -0.079 0.000 0.748 57 L CB -0.642 41.371 42.059 -0.077 0.000 0.891 57 L HN 0.124 nan 8.230 nan 0.000 0.431 58 G N -0.669 108.099 108.800 -0.053 0.000 2.418 58 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 58 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 58 G C 1.664 176.541 174.900 -0.039 0.000 1.158 58 G CA 0.848 45.922 45.100 -0.043 0.000 0.771 58 G HN 0.340 nan 8.290 nan 0.000 0.545 59 R N 0.389 120.868 120.500 -0.035 0.000 2.082 59 R HA -0.038 4.302 4.340 0.000 0.000 0.234 59 R C 1.536 177.817 176.300 -0.030 0.000 1.136 59 R CA 1.053 57.137 56.100 -0.027 0.000 0.935 59 R CB -0.366 29.921 30.300 -0.023 0.000 0.842 59 R HN 0.457 nan 8.270 nan 0.000 0.430 63 R N 1.847 122.340 120.500 -0.010 0.000 2.892 63 R HA 0.490 4.830 4.340 0.000 0.000 0.265 63 R C -0.659 175.634 176.300 -0.011 0.000 1.025 63 R CA -0.299 55.796 56.100 -0.008 0.000 0.982 63 R CB 1.225 31.516 30.300 -0.015 0.000 1.185 63 R HN 0.591 nan 8.270 nan 0.000 0.484 64 D N 1.702 122.097 120.400 -0.008 0.000 2.304 64 D HA 0.043 4.683 4.640 0.000 0.000 0.250 64 D C 0.351 176.644 176.300 -0.012 0.000 1.107 64 D CA -0.313 53.682 54.000 -0.009 0.000 0.885 64 D CB 1.147 41.944 40.800 -0.005 0.000 1.192 64 D HN 0.115 nan 8.370 nan 0.000 0.436 65 K N 2.986 123.378 120.400 -0.013 0.000 2.077 65 K HA -0.227 4.093 4.320 0.000 0.000 0.213 65 K C 1.851 178.442 176.600 -0.015 0.000 1.051 65 K CA 1.777 58.055 56.287 -0.015 0.000 0.929 65 K CB -1.180 31.311 32.500 -0.014 0.000 0.715 65 K HN 0.644 nan 8.250 nan 0.000 0.451 66 A N 1.415 124.228 122.820 -0.012 0.000 1.859 66 A HA -0.192 4.128 4.320 0.000 0.000 0.217 66 A C 2.366 179.943 177.584 -0.012 0.000 1.198 66 A CA 1.751 53.781 52.037 -0.012 0.000 0.629 66 A CB -0.721 18.273 19.000 -0.010 0.000 0.830 66 A HN 0.153 nan 8.150 nan 0.000 0.446 67 L N -0.481 120.736 121.223 -0.011 0.000 1.989 67 L HA -0.153 4.187 4.340 0.000 0.000 0.211 67 L C 2.474 179.336 176.870 -0.014 0.000 1.071 67 L CA 1.966 56.800 54.840 -0.011 0.000 0.749 67 L CB -0.729 41.325 42.059 -0.008 0.000 0.890 67 L HN 0.569 nan 8.230 nan 0.000 0.431 68 I N -1.094 119.465 120.570 -0.017 0.000 2.248 68 I HA -0.378 3.792 4.170 0.000 0.000 0.248 68 I C 2.166 178.271 176.117 -0.021 0.000 1.107 68 I CA 1.612 62.898 61.300 -0.023 0.000 1.373 68 I CB -0.091 37.891 38.000 -0.030 0.000 1.055 68 I HN 0.336 nan 8.210 nan 0.000 0.418 69 T N 0.801 115.344 114.554 -0.019 0.000 2.746 69 T HA -0.168 4.182 4.350 0.000 0.000 0.267 69 T C 1.938 176.629 174.700 -0.015 0.000 1.039 69 T CA 1.428 63.518 62.100 -0.018 0.000 1.142 69 T CB -0.236 68.621 68.868 -0.018 0.000 0.866 69 T HN 0.414 nan 8.240 nan 0.000 0.444 70 R N 0.718 121.210 120.500 -0.013 0.000 2.081 70 R HA -0.064 4.276 4.340 0.000 0.000 0.235 70 R C 2.525 178.819 176.300 -0.009 0.000 1.131 70 R CA 1.284 57.377 56.100 -0.011 0.000 0.960 70 R CB -0.191 30.104 30.300 -0.009 0.000 0.856 70 R HN 0.136 nan 8.270 nan 0.000 0.436 71 K N 1.163 121.557 120.400 -0.011 0.000 2.009 71 K HA -0.117 4.203 4.320 0.000 0.000 0.210 71 K C 1.820 178.415 176.600 -0.009 0.000 1.049 71 K CA 1.456 57.737 56.287 -0.010 0.000 0.929 71 K CB -0.356 32.136 32.500 -0.014 0.000 0.714 71 K HN -0.001 nan 8.250 nan 0.000 0.440 72 I N 1.096 121.659 120.570 -0.012 0.000 2.286 72 I HA -0.229 3.941 4.170 0.000 0.000 0.248 72 I C 2.220 178.336 176.117 -0.002 0.000 1.115 72 I CA 1.403 62.698 61.300 -0.009 0.000 1.392 72 I CB -0.824 37.169 38.000 -0.011 0.000 1.065 72 I HN 0.261 nan 8.210 nan 0.000 0.418 73 R N 0.220 120.717 120.500 -0.005 0.000 2.092 73 R HA -0.177 4.163 4.340 0.000 0.000 0.231 73 R C 2.182 178.483 176.300 0.001 0.000 1.119 73 R CA 1.173 57.271 56.100 -0.003 0.000 0.970 73 R CB -0.225 30.071 30.300 -0.007 0.000 0.864 73 R HN 0.453 nan 8.270 nan 0.000 0.440 74 E N 1.204 121.404 120.200 -0.000 0.000 2.017 74 E HA -0.199 4.151 4.350 0.000 0.000 0.193 74 E C 1.981 178.585 176.600 0.006 0.000 0.997 74 E CA 1.137 57.538 56.400 0.002 0.000 0.804 74 E CB -0.029 29.671 29.700 -0.000 0.000 0.757 74 E HN 0.259 nan 8.360 nan 0.000 0.448 75 L N 0.628 121.855 121.223 0.006 0.000 2.079 75 L HA -0.197 4.143 4.340 0.000 0.000 0.210 75 L C 2.541 179.422 176.870 0.017 0.000 1.081 75 L CA 1.384 56.231 54.840 0.011 0.000 0.752 75 L CB -0.447 41.616 42.059 0.007 0.000 0.896 75 L HN 0.212 nan 8.230 nan 0.000 0.433 76 E N 0.103 120.313 120.200 0.017 0.000 2.072 76 E HA -0.157 4.193 4.350 0.000 0.000 0.191 76 E C 2.268 178.881 176.600 0.021 0.000 0.985 76 E CA 0.964 57.378 56.400 0.024 0.000 0.801 76 E CB -0.308 29.407 29.700 0.023 0.000 0.750 76 E HN 0.549 nan 8.360 nan 0.000 0.452 77 G N 2.088 110.896 108.800 0.014 0.000 2.469 77 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 77 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 77 G C 1.446 176.355 174.900 0.015 0.000 1.150 77 G CA 1.048 46.156 45.100 0.012 0.000 0.763 77 G HN 0.266 nan 8.290 nan 0.000 0.561 78 R N -0.139 120.371 120.500 0.016 0.000 2.363 78 R HA 0.203 4.543 4.340 0.000 0.000 0.236 78 R C 0.797 177.111 176.300 0.024 0.000 0.966 78 R CA 0.336 56.447 56.100 0.018 0.000 1.100 78 R CB -0.436 29.874 30.300 0.017 0.000 1.125 78 R HN 0.155 nan 8.270 nan 0.000 0.514 79 N N 0.541 119.257 118.700 0.026 0.000 2.740 79 N HA -0.168 4.572 4.740 0.000 0.000 0.248 79 N C -0.117 175.416 175.510 0.038 0.000 1.062 79 N CA 0.558 53.627 53.050 0.032 0.000 0.704 79 N CB -1.034 37.470 38.487 0.029 0.000 0.968 79 N HN 0.530 nan 8.380 nan 0.000 0.547 80 L N -1.950 119.296 121.223 0.038 0.000 2.515 80 L HA 0.303 4.643 4.340 0.000 0.000 0.223 80 L C 0.393 177.291 176.870 0.047 0.000 1.079 80 L CA 0.300 55.166 54.840 0.043 0.000 0.857 80 L CB 0.382 42.463 42.059 0.036 0.000 1.050 80 L HN 0.044 nan 8.230 nan 0.000 0.476 81 V N -0.084 119.858 119.914 0.046 0.000 3.130 81 V HA 0.548 4.668 4.120 0.000 0.000 0.310 81 V C -1.035 175.102 176.094 0.072 0.000 1.158 81 V CA -0.786 61.547 62.300 0.056 0.000 1.029 81 V CB 2.504 34.347 31.823 0.032 0.000 1.057 81 V HN 0.302 nan 8.190 nan 0.000 0.436 82 R N 1.240 121.804 120.500 0.106 0.000 2.629 82 R HA 0.747 5.087 4.340 0.000 0.000 0.266 82 R C -1.414 174.996 176.300 0.184 0.000 1.051 82 R CA -1.063 55.111 56.100 0.124 0.000 0.895 82 R CB 2.203 32.570 30.300 0.112 0.000 1.246 82 R HN 0.560 nan 8.270 nan 0.000 0.459 83 R N 1.059 121.678 120.500 0.198 0.000 2.514 83 R HA 0.413 4.753 4.340 0.000 0.000 0.301 83 R C -0.664 175.848 176.300 0.353 0.000 0.962 83 R CA -0.853 55.420 56.100 0.290 0.000 0.882 83 R CB 1.700 32.165 30.300 0.275 0.000 1.143 83 R HN 0.584 nan 8.270 nan 0.000 0.452 84 E N 1.873 122.234 120.200 0.269 0.000 2.433 84 E HA 0.360 4.710 4.350 0.000 0.000 0.273 84 E C -0.323 175.967 176.600 -0.517 0.000 0.950 84 E CA -1.087 55.283 56.400 -0.051 0.000 0.796 84 E CB 1.407 31.062 29.700 -0.075 0.000 1.330 84 E HN 0.281 nan 8.360 nan 0.000 0.455 94 Q N 1.914 121.839 119.800 0.208 0.000 2.297 94 Q HA 0.790 5.130 4.340 0.000 0.000 0.268 94 Q C -1.338 174.733 176.000 0.117 0.000 1.045 94 Q CA -1.197 54.680 55.803 0.123 0.000 0.861 94 Q CB 2.970 31.791 28.738 0.138 0.000 1.344 94 Q HN 0.513 nan 8.270 nan 0.000 0.452 95 L N 1.665 122.806 121.223 -0.137 0.000 2.307 95 L HA 0.543 4.883 4.340 0.000 0.000 0.282 95 L C -1.003 175.592 176.870 -0.457 0.000 1.051 95 L CA -0.207 54.550 54.840 -0.138 0.000 0.804 95 L CB 0.459 42.438 42.059 -0.133 0.000 1.197 95 L HN 0.483 nan 8.230 nan 0.000 0.431 96 F N 2.002 121.959 119.950 0.012 0.000 2.613 96 F HA 0.443 4.970 4.527 0.000 0.000 0.310 96 F C -0.451 175.352 175.800 0.006 0.000 1.085 96 F CA -0.781 57.222 58.000 0.005 0.000 0.945 96 F CB 1.638 40.641 39.000 0.005 0.000 1.298 96 F HN 0.086 nan 8.300 nan 0.000 0.455 97 L N 1.520 122.860 121.223 0.194 0.000 2.371 97 L HA 0.480 4.820 4.340 0.000 0.000 0.272 97 L C 0.611 177.556 176.870 0.124 0.000 1.124 97 L CA -0.096 54.815 54.840 0.117 0.000 0.816 97 L CB 1.159 43.270 42.059 0.086 0.000 1.129 97 L HN 0.802 nan 8.230 nan 0.000 0.448 98 T N -1.433 113.175 114.554 0.090 0.000 2.862 98 T HA 0.189 4.539 4.350 0.000 0.000 0.276 98 T C 0.852 175.591 174.700 0.065 0.000 0.974 98 T CA -0.275 61.868 62.100 0.072 0.000 0.966 98 T CB 0.692 69.595 68.868 0.058 0.000 1.072 98 T HN 0.604 nan 8.240 nan 0.000 0.538 99 D N -0.069 120.361 120.400 0.050 0.000 2.133 99 D HA -0.168 4.472 4.640 0.000 0.000 0.195 99 D C 1.877 178.209 176.300 0.053 0.000 0.997 99 D CA 1.768 55.795 54.000 0.046 0.000 0.840 99 D CB -0.126 40.694 40.800 0.034 0.000 0.947 99 D HN 0.754 nan 8.370 nan 0.000 0.452 100 E N -0.538 119.692 120.200 0.051 0.000 2.072 100 E HA -0.054 4.296 4.350 0.000 0.000 0.191 100 E C 2.249 178.889 176.600 0.068 0.000 0.985 100 E CA 0.888 57.321 56.400 0.054 0.000 0.801 100 E CB -0.324 29.404 29.700 0.046 0.000 0.750 100 E HN 0.435 nan 8.360 nan 0.000 0.452 101 G N 1.350 110.192 108.800 0.070 0.000 2.418 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 101 G C 1.549 176.517 174.900 0.115 0.000 1.158 101 G CA 0.406 45.555 45.100 0.081 0.000 0.771 101 G HN 0.085 nan 8.290 nan 0.000 0.545 102 L N 1.160 122.447 121.223 0.107 0.000 2.017 102 L HA 0.073 4.413 4.340 0.000 0.000 0.208 102 L C 3.189 180.132 176.870 0.121 0.000 1.073 102 L CA 2.065 56.981 54.840 0.127 0.000 0.745 102 L CB -0.570 41.547 42.059 0.096 0.000 0.894 102 L HN 0.258 nan 8.230 nan 0.000 0.432 103 A N -0.923 121.952 122.820 0.092 0.000 1.873 103 A HA -0.210 4.110 4.320 0.000 0.000 0.215 103 A C 2.253 179.905 177.584 0.113 0.000 1.186 103 A CA 1.851 53.937 52.037 0.081 0.000 0.616 103 A CB -0.873 18.166 19.000 0.065 0.000 0.823 103 A HN 0.397 nan 8.150 nan 0.000 0.442 104 I N -0.566 120.077 120.570 0.123 0.000 2.226 104 I HA -0.256 3.914 4.170 0.000 0.000 0.245 104 I C 2.317 178.524 176.117 0.149 0.000 1.100 104 I CA 2.215 63.593 61.300 0.130 0.000 1.374 104 I CB -0.564 37.491 38.000 0.092 0.000 1.057 104 I HN 0.611 nan 8.210 nan 0.000 0.413 105 H N -0.531 118.575 119.070 0.061 0.000 2.352 105 H HA -0.241 4.315 4.556 -0.000 0.000 0.299 105 H C 2.118 177.487 175.328 0.068 0.000 1.097 105 H CA 1.830 57.911 56.048 0.054 0.000 1.311 105 H CB 0.219 30.010 29.762 0.047 0.000 1.377 105 H HN 0.354 nan 8.280 nan 0.000 0.504 106 Q N 0.081 119.828 119.800 -0.088 0.000 2.119 106 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 106 Q C 2.221 178.213 176.000 -0.014 0.000 0.972 106 Q CA 1.858 57.580 55.803 -0.136 0.000 0.847 106 Q CB -0.432 28.282 28.738 -0.040 0.000 0.903 106 Q HN 0.692 nan 8.270 nan 0.000 0.433 107 H N -1.490 117.547 119.070 -0.055 0.000 2.389 107 H HA -0.028 4.528 4.556 0.000 0.000 0.299 107 H C 1.607 176.915 175.328 -0.033 0.000 1.081 107 H CA 0.909 56.939 56.048 -0.031 0.000 1.345 107 H CB 0.226 29.985 29.762 -0.005 0.000 1.393 107 H HN 0.361 nan 8.280 nan 0.000 0.520 108 A N 0.927 123.782 122.820 0.058 0.000 1.930 108 A HA -0.129 4.191 4.320 0.000 0.000 0.217 108 A C 2.203 179.786 177.584 -0.000 0.000 1.175 108 A CA 1.375 53.409 52.037 -0.006 0.000 0.627 108 A CB -0.167 18.849 19.000 0.027 0.000 0.815 108 A HN 0.463 nan 8.150 nan 0.000 0.443 109 E N 0.072 120.233 120.200 -0.066 0.000 2.106 109 E HA -0.104 4.246 4.350 0.000 0.000 0.192 109 E C 2.328 178.915 176.600 -0.021 0.000 0.984 109 E CA 1.124 57.479 56.400 -0.075 0.000 0.806 109 E CB -0.543 29.037 29.700 -0.200 0.000 0.750 109 E HN 0.573 nan 8.360 nan 0.000 0.458 110 A N 1.529 124.351 122.820 0.002 0.000 1.902 110 A HA -0.108 4.212 4.320 0.000 0.000 0.217 110 A C 1.726 179.337 177.584 0.046 0.000 1.181 110 A CA 0.624 52.677 52.037 0.026 0.000 0.623 110 A CB -0.515 18.510 19.000 0.041 0.000 0.818 110 A HN 0.113 nan 8.150 nan 0.000 0.443 114 R N 1.508 122.038 120.500 0.050 0.000 2.276 114 R HA 0.250 4.590 4.340 0.000 0.000 0.203 114 R C 1.422 177.739 176.300 0.029 0.000 1.017 114 R CA 1.311 57.436 56.100 0.042 0.000 1.010 114 R CB -0.396 29.922 30.300 0.030 0.000 0.900 114 R HN 0.331 nan 8.270 nan 0.000 0.469 115 V N 0.792 120.723 119.914 0.029 0.000 2.407 115 V HA -0.131 3.989 4.120 0.000 0.000 0.245 115 V C 1.800 177.850 176.094 -0.074 0.000 1.041 115 V CA 1.738 64.023 62.300 -0.025 0.000 1.040 115 V CB -0.573 31.229 31.823 -0.036 0.000 0.671 115 V HN 0.357 nan 8.190 nan 0.000 0.455 116 H N -0.008 119.003 119.070 -0.098 0.000 2.423 116 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 116 H C 2.117 177.345 175.328 -0.168 0.000 1.075 116 H CA 1.723 57.659 56.048 -0.186 0.000 1.342 116 H CB -0.032 29.713 29.762 -0.028 0.000 1.395 116 H HN 0.370 nan 8.280 nan 0.000 0.530 117 D N -0.085 120.370 120.400 0.092 0.000 2.117 117 D HA -0.163 4.477 4.640 0.000 0.000 0.197 117 D C 2.103 178.426 176.300 0.038 0.000 0.987 117 D CA 1.501 55.563 54.000 0.103 0.000 0.829 117 D CB -0.214 40.639 40.800 0.089 0.000 0.961 117 D HN 0.732 nan 8.370 nan 0.000 0.460 118 E N 0.215 120.407 120.200 -0.013 0.000 2.204 118 E HA -0.146 4.204 4.350 0.000 0.000 0.194 118 E C 2.085 178.653 176.600 -0.054 0.000 0.989 118 E CA 0.512 56.902 56.400 -0.017 0.000 0.824 118 E CB -0.337 29.353 29.700 -0.016 0.000 0.756 118 E HN 0.245 nan 8.360 nan 0.000 0.477 119 L N -0.227 120.886 121.223 -0.184 0.000 2.156 119 L HA 0.056 4.396 4.340 0.000 0.000 0.208 119 L C 1.691 178.419 176.870 -0.238 0.000 1.095 119 L CA 1.473 56.133 54.840 -0.299 0.000 0.770 119 L CB -0.092 41.587 42.059 -0.632 0.000 0.914 119 L HN 0.118 nan 8.230 nan 0.000 0.439 120 F N -1.564 118.408 119.950 0.036 0.000 2.678 120 F HA 0.238 4.765 4.527 -0.000 0.000 0.291 120 F C 2.375 178.192 175.800 0.029 0.000 1.123 120 F CA 0.190 58.211 58.000 0.036 0.000 1.395 120 F CB -0.354 38.679 39.000 0.054 0.000 1.121 120 F HN 0.082 nan 8.300 nan 0.000 0.592 121 A N 1.138 124.070 122.820 0.186 0.000 1.986 121 A HA -0.153 4.167 4.320 0.000 0.000 0.220 121 A C -0.460 177.175 177.584 0.084 0.000 1.171 121 A CA 1.529 53.636 52.037 0.116 0.000 0.640 121 A CB -1.834 17.213 19.000 0.078 0.000 0.811 121 A HN 0.231 nan 8.150 nan 0.000 0.451 122 P HA 0.083 nan 4.420 nan 0.000 0.229 122 P C -0.079 177.254 177.300 0.056 0.000 1.160 122 P CA 0.302 63.433 63.100 0.052 0.000 0.777 122 P CB 0.060 31.782 31.700 0.036 0.000 0.814 123 L N 0.388 121.661 121.223 0.084 0.000 2.371 123 L HA 0.202 4.542 4.340 0.000 0.000 0.272 123 L C 1.089 177.987 176.870 0.048 0.000 1.124 123 L CA -0.053 54.828 54.840 0.069 0.000 0.816 123 L CB 0.216 42.332 42.059 0.095 0.000 1.129 123 L HN -0.052 nan 8.230 nan 0.000 0.448 124 T N 0.566 115.138 114.554 0.029 0.000 2.900 124 T HA 0.160 4.510 4.350 0.000 0.000 0.307 124 T C -1.851 172.857 174.700 0.012 0.000 1.065 124 T CA -1.171 60.940 62.100 0.018 0.000 1.105 124 T CB 0.550 69.424 68.868 0.010 0.000 0.979 124 T HN 0.456 nan 8.240 nan 0.000 0.544 125 P HA -0.098 nan 4.420 nan 0.000 0.216 125 P C 1.763 179.056 177.300 -0.011 0.000 1.153 125 P CA 0.496 63.595 63.100 -0.001 0.000 0.858 125 P CB -0.132 31.567 31.700 -0.001 0.000 0.789 126 V N -0.069 119.839 119.914 -0.010 0.000 2.295 126 V HA -0.256 3.864 4.120 0.000 0.000 0.246 126 V C 2.295 178.379 176.094 -0.016 0.000 1.049 126 V CA 1.882 64.172 62.300 -0.016 0.000 1.024 126 V CB -1.120 30.694 31.823 -0.015 0.000 0.648 126 V HN 0.173 nan 8.190 nan 0.000 0.447 127 E N -0.473 119.722 120.200 -0.008 0.000 2.085 127 E HA -0.281 4.069 4.350 0.000 0.000 0.194 127 E C 2.353 178.942 176.600 -0.018 0.000 0.994 127 E CA 1.474 57.871 56.400 -0.005 0.000 0.801 127 E CB -0.142 29.563 29.700 0.009 0.000 0.743 127 E HN 0.669 nan 8.360 nan 0.000 0.453 128 Q N 0.025 119.807 119.800 -0.029 0.000 2.050 128 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 128 Q C 2.267 178.217 176.000 -0.083 0.000 0.980 128 Q CA 1.323 57.078 55.803 -0.080 0.000 0.840 128 Q CB -0.177 28.514 28.738 -0.079 0.000 0.898 128 Q HN 0.242 nan 8.270 nan 0.000 0.424 129 A N 0.476 123.267 122.820 -0.049 0.000 1.933 129 A HA -0.182 4.138 4.320 0.000 0.000 0.218 129 A C 2.212 179.791 177.584 -0.009 0.000 1.175 129 A CA 1.895 53.911 52.037 -0.035 0.000 0.628 129 A CB -0.794 18.187 19.000 -0.032 0.000 0.814 129 A HN 0.327 nan 8.150 nan 0.000 0.444 130 T N 0.007 114.556 114.554 -0.009 0.000 2.857 130 T HA -0.020 4.330 4.350 0.000 0.000 0.266 130 T C 1.830 176.559 174.700 0.049 0.000 1.048 130 T CA 1.063 63.178 62.100 0.024 0.000 1.139 130 T CB -0.280 68.592 68.868 0.006 0.000 0.874 130 T HN 0.353 nan 8.240 nan 0.000 0.455 131 L N 0.999 122.221 121.223 -0.002 0.000 1.994 131 L HA -0.122 4.218 4.340 0.000 0.000 0.208 131 L C 2.559 179.407 176.870 -0.036 0.000 1.071 131 L CA 1.335 56.160 54.840 -0.024 0.000 0.745 131 L CB -0.455 41.562 42.059 -0.071 0.000 0.892 131 L HN 0.123 nan 8.230 nan 0.000 0.431 132 V N -0.354 119.524 119.914 -0.060 0.000 2.282 132 V HA -0.409 3.711 4.120 0.000 0.000 0.249 132 V C 2.527 178.619 176.094 -0.004 0.000 1.057 132 V CA 2.314 64.580 62.300 -0.056 0.000 1.032 132 V CB -0.999 30.789 31.823 -0.057 0.000 0.645 132 V HN 0.615 nan 8.190 nan 0.000 0.447 133 H N -0.152 118.887 119.070 -0.051 0.000 2.293 133 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 133 H C 2.295 177.607 175.328 -0.027 0.000 1.082 133 H CA 2.192 58.219 56.048 -0.034 0.000 1.308 133 H CB -0.115 29.629 29.762 -0.030 0.000 1.375 133 H HN 0.352 nan 8.280 nan 0.000 0.495 134 L N 0.522 121.719 121.223 -0.043 0.000 2.127 134 L HA -0.207 4.133 4.340 0.000 0.000 0.211 134 L C 2.994 179.800 176.870 -0.108 0.000 1.089 134 L CA 0.659 55.444 54.840 -0.092 0.000 0.757 134 L CB -0.363 41.702 42.059 0.010 0.000 0.899 134 L HN 0.268 nan 8.230 nan 0.000 0.434 135 L N -0.573 120.603 121.223 -0.077 0.000 2.017 135 L HA -0.229 4.111 4.340 0.000 0.000 0.208 135 L C 2.220 179.039 176.870 -0.086 0.000 1.073 135 L CA 1.191 55.993 54.840 -0.064 0.000 0.745 135 L CB -0.592 41.438 42.059 -0.048 0.000 0.894 135 L HN 0.268 nan 8.230 nan 0.000 0.432 136 D N -0.636 119.695 120.400 -0.115 0.000 2.178 136 D HA -0.171 4.469 4.640 0.000 0.000 0.201 136 D C 2.356 178.571 176.300 -0.143 0.000 0.980 136 D CA 0.777 54.708 54.000 -0.115 0.000 0.842 136 D CB -0.100 40.634 40.800 -0.110 0.000 0.948 136 D HN 0.256 nan 8.370 nan 0.000 0.472 137 Q N -0.050 119.616 119.800 -0.223 0.000 2.124 137 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 137 Q C 2.458 178.403 176.000 -0.091 0.000 0.977 137 Q CA 0.590 56.279 55.803 -0.190 0.000 0.850 137 Q CB -0.679 27.915 28.738 -0.240 0.000 0.901 137 Q HN 0.372 nan 8.270 nan 0.000 0.429 138 C N 0.211 119.466 119.300 -0.074 0.000 2.413 138 C HA -0.062 4.398 4.460 0.000 0.000 0.277 138 C C 1.822 176.793 174.990 -0.032 0.000 1.265 138 C CA 0.176 59.171 59.018 -0.038 0.000 1.752 138 C CB -0.997 26.724 27.740 -0.032 0.000 1.998 138 C HN 0.274 nan 8.230 nan 0.000 0.489 139 L N 0.000 121.198 121.223 -0.041 0.000 2.949 139 L HA 0.000 4.340 4.340 0.000 0.000 0.249 139 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 139 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502