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 3ktm_1_H DATA FIRST_RESID 26 DATA SEQUENCE AGLLAEPQIA MFcGRLNMHM NVQNGKWDSD PSGTKTcIDT KEGILQYcQE DATA SEQUENCE VYPELQITNV VEANQPVTIQ NWcKRGRKQc KTHPHFVIPY RcLVGEFVSD DATA SEQUENCE ALLVPDKcKF LHQERMDVcE THLHWHTVAK ETcSEKSTNL HDYGMLLPcG DATA SEQUENCE IDKFRGVEFV ccPLAIEGRK LAAAL 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.569 177.584 -0.025 0.000 1.274 26 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 26 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 27 G N 0.382 109.167 108.800 -0.025 0.000 3.943 27 G HA2 0.507 4.467 3.960 -0.000 0.000 0.275 27 G HA3 0.507 4.467 3.960 -0.000 0.000 0.275 27 G C -0.550 174.331 174.900 -0.031 0.000 1.234 27 G CA 0.040 45.124 45.100 -0.026 0.000 1.522 27 G HN 0.311 nan 8.290 nan 0.000 0.636 28 L N 1.126 122.328 121.223 -0.035 0.000 2.350 28 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 28 L C 0.213 177.055 176.870 -0.048 0.000 1.099 28 L CA -0.769 54.045 54.840 -0.043 0.000 0.808 28 L CB 1.443 43.475 42.059 -0.045 0.000 1.149 28 L HN 0.224 nan 8.230 nan 0.000 0.442 29 L N 1.018 122.207 121.223 -0.057 0.000 2.313 29 L HA 0.939 5.279 4.340 -0.000 0.000 0.268 29 L C 0.234 177.054 176.870 -0.083 0.000 1.010 29 L CA -1.215 53.587 54.840 -0.064 0.000 0.814 29 L CB 0.300 42.325 42.059 -0.057 0.000 1.304 29 L HN 0.566 nan 8.230 nan 0.000 0.441 30 A N -0.028 122.735 122.820 -0.094 0.000 2.498 30 A HA 0.214 4.533 4.320 -0.000 0.000 0.239 30 A C 0.382 177.883 177.584 -0.139 0.000 1.068 30 A CA -0.128 51.837 52.037 -0.120 0.000 0.766 30 A CB -0.368 18.542 19.000 -0.151 0.000 1.003 30 A HN 0.858 nan 8.150 nan 0.000 0.497 31 E N 3.577 123.695 120.200 -0.136 0.000 2.480 31 E HA 0.114 4.464 4.350 -0.000 0.000 0.258 31 E C -2.037 174.453 176.600 -0.183 0.000 0.984 31 E CA -1.362 54.950 56.400 -0.147 0.000 0.930 31 E CB 0.428 30.063 29.700 -0.109 0.000 0.936 31 E HN 0.457 nan 8.360 nan 0.000 0.466 32 P HA -0.047 nan 4.420 nan 0.000 0.268 32 P C -1.311 175.927 177.300 -0.104 0.000 1.204 32 P CA 0.350 63.180 63.100 -0.450 0.000 0.768 32 P CB 0.635 31.660 31.700 -1.125 0.000 0.842 33 Q N 2.054 121.959 119.800 0.176 0.000 2.527 33 Q HA 0.618 4.958 4.340 -0.000 0.000 0.280 33 Q C -1.313 175.013 176.000 0.544 0.000 0.977 33 Q CA -1.104 54.891 55.803 0.321 0.000 0.837 33 Q CB 1.158 30.039 28.738 0.239 0.000 1.454 33 Q HN 0.353 nan 8.270 nan 0.000 0.387 34 I N -1.541 119.368 120.570 0.565 0.000 2.646 34 I HA 0.965 5.135 4.170 -0.000 0.000 0.299 34 I C -1.166 175.257 176.117 0.511 0.000 1.036 34 I CA -0.841 60.819 61.300 0.600 0.000 1.074 34 I CB 2.221 40.560 38.000 0.565 0.000 1.258 34 I HN 0.802 nan 8.210 nan 0.000 0.430 35 A N 6.543 129.575 122.820 0.353 0.000 2.374 35 A HA 0.927 5.247 4.320 -0.000 0.000 0.305 35 A C -0.703 177.053 177.584 0.286 0.000 1.053 35 A CA -0.705 51.441 52.037 0.181 0.000 0.726 35 A CB 1.195 20.014 19.000 -0.302 0.000 1.229 35 A HN 0.806 nan 8.150 nan 0.000 0.431 36 M N 1.436 121.264 119.600 0.380 0.000 2.602 36 M HA 0.678 5.158 4.480 -0.000 0.000 0.312 36 M C -1.342 175.177 176.300 0.365 0.000 1.181 36 M CA -0.400 55.133 55.300 0.389 0.000 0.910 36 M CB 2.266 34.976 32.600 0.183 0.000 1.723 36 M HN 0.669 nan 8.290 nan 0.000 0.459 37 F N 1.617 121.586 119.950 0.031 0.000 3.361 37 F HA 0.401 4.928 4.527 -0.000 0.000 0.390 37 F C -0.817 174.859 175.800 -0.205 0.000 1.251 37 F CA -0.982 56.812 58.000 -0.344 0.000 1.260 37 F CB 0.563 38.826 39.000 -1.230 0.000 1.847 37 F HN 0.649 nan 8.300 nan 0.000 0.673 38 c N 3.585 121.834 118.600 -0.585 0.000 2.348 38 c HA 0.365 4.935 4.570 -0.000 0.000 0.391 38 c C 1.645 175.400 174.090 -0.558 0.000 1.463 38 c CA 1.839 57.892 56.329 -0.461 0.000 1.550 38 c CB -0.530 41.762 42.510 -0.364 0.000 2.539 38 c HN 1.424 nan 8.230 nan 0.000 0.588 39 G N 2.776 111.421 108.800 -0.258 0.000 2.176 39 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.232 39 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.232 39 G C -0.080 174.798 174.900 -0.036 0.000 0.986 39 G CA 0.154 45.162 45.100 -0.153 0.000 0.643 39 G HN 0.679 nan 8.290 nan 0.000 0.522 40 R N -0.882 119.621 120.500 0.005 0.000 2.817 40 R HA 0.655 4.995 4.340 -0.000 0.000 0.268 40 R C -0.070 176.341 176.300 0.184 0.000 1.027 40 R CA -0.948 55.251 56.100 0.165 0.000 0.928 40 R CB 0.562 31.071 30.300 0.347 0.000 1.228 40 R HN 0.165 nan 8.270 nan 0.000 0.469 41 L N 2.126 123.469 121.223 0.200 0.000 2.397 41 L HA 0.217 4.556 4.340 -0.000 0.000 0.271 41 L C 0.781 177.749 176.870 0.164 0.000 1.148 41 L CA -0.450 54.469 54.840 0.132 0.000 0.825 41 L CB 0.358 42.474 42.059 0.095 0.000 1.117 41 L HN 0.333 nan 8.230 nan 0.000 0.456 42 N N 2.866 121.611 118.700 0.076 0.000 2.307 42 N HA 0.137 4.877 4.740 -0.000 0.000 0.230 42 N C -0.411 175.142 175.510 0.072 0.000 1.297 42 N CA 0.350 53.443 53.050 0.071 0.000 0.884 42 N CB 0.613 38.999 38.487 -0.168 0.000 1.115 42 N HN 0.409 nan 8.380 nan 0.000 0.436 43 M N 0.960 120.575 119.600 0.026 0.000 2.602 43 M HA 0.287 4.767 4.480 -0.000 0.000 0.312 43 M C -0.133 176.393 176.300 0.376 0.000 1.181 43 M CA -0.527 54.771 55.300 -0.005 0.000 0.910 43 M CB 2.122 34.416 32.600 -0.510 0.000 1.723 43 M HN 0.637 nan 8.290 nan 0.000 0.459 44 H N 0.709 119.998 119.070 0.365 0.000 3.012 44 H HA 0.519 5.075 4.556 -0.000 0.000 0.367 44 H C -1.771 173.699 175.328 0.237 0.000 1.211 44 H CA -1.044 55.225 56.048 0.369 0.000 1.139 44 H CB 1.449 31.232 29.762 0.035 0.000 1.838 44 H HN 0.644 nan 8.280 nan 0.000 0.550 45 M N 2.810 122.364 119.600 -0.077 0.000 2.184 45 M HA 0.144 4.623 4.480 -0.000 0.000 0.351 45 M C -0.121 176.092 176.300 -0.146 0.000 1.395 45 M CA -0.051 54.957 55.300 -0.486 0.000 1.117 45 M CB -0.026 32.238 32.600 -0.560 0.000 1.708 45 M HN 0.619 nan 8.290 nan 0.000 0.468 46 N N 4.973 123.515 118.700 -0.263 0.000 2.402 46 N HA 0.026 4.766 4.740 -0.000 0.000 0.259 46 N C 0.959 176.437 175.510 -0.054 0.000 1.167 46 N CA 0.039 53.038 53.050 -0.085 0.000 0.949 46 N CB 0.564 38.977 38.487 -0.122 0.000 1.212 46 N HN 0.752 nan 8.380 nan 0.000 0.493 47 V N 2.060 122.003 119.914 0.049 0.000 2.828 47 V HA -0.230 3.890 4.120 -0.000 0.000 0.260 47 V C 1.612 177.681 176.094 -0.040 0.000 1.101 47 V CA 1.437 63.723 62.300 -0.023 0.000 1.123 47 V CB -0.525 31.286 31.823 -0.021 0.000 0.704 47 V HN 0.581 nan 8.190 nan 0.000 0.493 48 Q N 1.901 121.687 119.800 -0.023 0.000 2.165 48 Q HA 0.003 4.343 4.340 -0.000 0.000 0.197 48 Q C 1.878 177.853 176.000 -0.043 0.000 0.952 48 Q CA 1.424 57.210 55.803 -0.028 0.000 0.848 48 Q CB -0.224 28.507 28.738 -0.011 0.000 0.931 48 Q HN 0.882 nan 8.270 nan 0.000 0.470 49 N N -1.078 117.589 118.700 -0.056 0.000 2.184 49 N HA 0.082 4.822 4.740 -0.000 0.000 0.206 49 N C 1.042 176.498 175.510 -0.089 0.000 1.151 49 N CA 0.868 53.881 53.050 -0.061 0.000 0.878 49 N CB 0.973 39.430 38.487 -0.051 0.000 1.014 49 N HN 0.262 nan 8.380 nan 0.000 0.512 50 G N 0.349 109.072 108.800 -0.127 0.000 2.212 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.266 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.266 50 G C -0.070 174.677 174.900 -0.254 0.000 0.978 50 G CA 0.731 45.724 45.100 -0.178 0.000 0.632 50 G HN 0.509 nan 8.290 nan 0.000 0.537 51 K N -0.896 119.375 120.400 -0.214 0.000 2.109 51 K HA 0.503 4.823 4.320 -0.000 0.000 0.243 51 K C -0.242 176.167 176.600 -0.318 0.000 1.006 51 K CA -0.846 55.317 56.287 -0.207 0.000 0.917 51 K CB 0.841 33.296 32.500 -0.075 0.000 1.081 51 K HN 0.165 nan 8.250 nan 0.000 0.468 52 W N 0.967 122.186 121.300 -0.135 0.000 2.313 52 W HA 0.185 4.845 4.660 -0.000 0.000 0.328 52 W C -0.010 176.345 176.519 -0.274 0.000 1.197 52 W CA -0.055 57.156 57.345 -0.223 0.000 1.235 52 W CB 0.755 30.077 29.460 -0.230 0.000 1.158 52 W HN 0.334 nan 8.180 nan 0.000 0.578 53 D N 0.574 120.866 120.400 -0.180 0.000 2.527 53 D HA 0.259 4.899 4.640 -0.000 0.000 0.233 53 D C -0.477 175.749 176.300 -0.122 0.000 1.063 53 D CA -0.603 53.278 54.000 -0.199 0.000 0.880 53 D CB 2.245 42.881 40.800 -0.275 0.000 1.457 53 D HN 0.164 nan 8.370 nan 0.000 0.475 54 S N -0.311 115.379 115.700 -0.016 0.000 2.652 54 S HA 0.084 4.554 4.470 -0.000 0.000 0.267 54 S C -0.332 174.378 174.600 0.184 0.000 1.201 54 S CA -0.437 57.784 58.200 0.036 0.000 0.996 54 S CB 0.747 63.950 63.200 0.004 0.000 1.054 54 S HN 0.421 nan 8.310 nan 0.000 0.561 55 D N 0.937 121.437 120.400 0.167 0.000 2.434 55 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 55 D C -1.669 174.692 176.300 0.101 0.000 1.185 55 D CA -1.188 52.925 54.000 0.188 0.000 0.886 55 D CB 1.064 41.969 40.800 0.174 0.000 1.148 55 D HN 0.136 nan 8.370 nan 0.000 0.483 56 P HA -0.154 nan 4.420 nan 0.000 0.216 56 P C 0.941 178.246 177.300 0.008 0.000 1.150 56 P CA 1.155 64.254 63.100 -0.002 0.000 0.837 56 P CB 0.103 31.747 31.700 -0.093 0.000 0.786 57 S N -2.151 113.561 115.700 0.019 0.000 2.558 57 S HA 0.235 4.705 4.470 -0.000 0.000 0.217 57 S C 1.612 176.231 174.600 0.033 0.000 0.975 57 S CA 0.415 58.628 58.200 0.022 0.000 0.912 57 S CB -1.214 62.001 63.200 0.025 0.000 0.776 57 S HN 0.270 nan 8.310 nan 0.000 0.526 58 G N 1.241 110.069 108.800 0.047 0.000 2.198 58 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 58 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 58 G C 0.568 175.493 174.900 0.041 0.000 1.025 58 G CA 1.093 46.220 45.100 0.045 0.000 0.769 58 G HN 1.395 nan 8.290 nan 0.000 0.507 59 T N -4.477 110.104 114.554 0.046 0.000 3.123 59 T HA 0.317 4.666 4.350 -0.000 0.000 0.266 59 T C 0.631 175.344 174.700 0.023 0.000 0.873 59 T CA 0.222 62.341 62.100 0.032 0.000 0.854 59 T CB 0.528 69.411 68.868 0.025 0.000 1.254 59 T HN 0.203 nan 8.240 nan 0.000 0.570 60 K N 2.565 122.988 120.400 0.037 0.000 2.368 60 K HA 0.545 4.865 4.320 -0.000 0.000 0.282 60 K C -0.056 176.492 176.600 -0.087 0.000 1.035 60 K CA 0.140 56.414 56.287 -0.021 0.000 0.973 60 K CB 1.444 33.968 32.500 0.040 0.000 0.957 60 K HN 0.345 nan 8.250 nan 0.000 0.474 61 T N -0.065 114.420 114.554 -0.115 0.000 2.858 61 T HA 0.215 4.565 4.350 -0.000 0.000 0.285 61 T C -0.191 174.424 174.700 -0.141 0.000 1.052 61 T CA -0.731 61.312 62.100 -0.095 0.000 1.009 61 T CB 0.563 69.400 68.868 -0.051 0.000 1.241 61 T HN 0.804 nan 8.240 nan 0.000 0.542 62 c N 3.550 122.094 118.600 -0.093 0.000 2.275 62 c HA 0.257 4.827 4.570 -0.000 0.000 0.391 62 c C 0.466 174.494 174.090 -0.104 0.000 1.503 62 c CA -1.153 55.123 56.329 -0.088 0.000 1.502 62 c CB -2.155 40.307 42.510 -0.080 0.000 2.529 62 c HN 0.573 nan 8.230 nan 0.000 0.588 63 I N 5.215 125.719 120.570 -0.111 0.000 2.577 63 I HA 0.404 4.573 4.170 -0.000 0.000 0.305 63 I C 0.809 176.886 176.117 -0.067 0.000 0.986 63 I CA -0.201 61.038 61.300 -0.102 0.000 1.189 63 I CB 1.448 39.370 38.000 -0.130 0.000 1.355 63 I HN 0.850 nan 8.210 nan 0.000 0.476 64 D N 1.493 121.863 120.400 -0.050 0.000 2.650 64 D HA 0.096 4.736 4.640 -0.000 0.000 0.265 64 D C -0.323 175.967 176.300 -0.018 0.000 1.339 64 D CA -0.065 53.920 54.000 -0.025 0.000 0.816 64 D CB 0.662 41.452 40.800 -0.017 0.000 1.091 64 D HN 0.584 nan 8.370 nan 0.000 0.483 65 T N -2.217 112.315 114.554 -0.037 0.000 2.933 65 T HA 0.316 4.666 4.350 -0.000 0.000 0.305 65 T C 0.636 175.306 174.700 -0.050 0.000 1.092 65 T CA -0.737 61.348 62.100 -0.026 0.000 1.008 65 T CB 2.957 71.814 68.868 -0.018 0.000 1.102 65 T HN -0.362 nan 8.240 nan 0.000 0.469 66 K N 1.213 121.599 120.400 -0.024 0.000 2.026 66 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 66 K C 2.079 178.659 176.600 -0.032 0.000 1.048 66 K CA 1.643 57.913 56.287 -0.029 0.000 0.929 66 K CB -0.366 32.149 32.500 0.025 0.000 0.713 66 K HN 0.810 nan 8.250 nan 0.000 0.439 67 E N -0.977 119.214 120.200 -0.015 0.000 2.097 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 67 E C 2.051 178.648 176.600 -0.004 0.000 1.000 67 E CA 1.290 57.686 56.400 -0.007 0.000 0.804 67 E CB -0.314 29.384 29.700 -0.004 0.000 0.740 67 E HN 0.479 nan 8.360 nan 0.000 0.454 68 G N 1.162 109.953 108.800 -0.015 0.000 2.422 68 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 68 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 68 G C 1.595 176.498 174.900 0.004 0.000 1.140 68 G CA 0.479 45.575 45.100 -0.006 0.000 0.775 68 G HN 0.122 nan 8.290 nan 0.000 0.545 69 I N 0.020 120.557 120.570 -0.054 0.000 2.353 69 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 69 I C 2.519 178.659 176.117 0.039 0.000 1.119 69 I CA 0.341 61.600 61.300 -0.068 0.000 1.417 69 I CB -0.185 37.615 38.000 -0.334 0.000 1.078 69 I HN 0.165 nan 8.210 nan 0.000 0.421 70 L N 0.974 122.211 121.223 0.022 0.000 2.012 70 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 70 L C 2.482 179.391 176.870 0.064 0.000 1.073 70 L CA 1.931 56.802 54.840 0.053 0.000 0.748 70 L CB -0.856 41.224 42.059 0.035 0.000 0.891 70 L HN 0.250 nan 8.230 nan 0.000 0.431 71 Q N -1.889 117.945 119.800 0.058 0.000 2.170 71 Q HA -0.256 4.084 4.340 -0.000 0.000 0.203 71 Q C 2.155 178.202 176.000 0.077 0.000 0.976 71 Q CA 1.907 57.743 55.803 0.056 0.000 0.858 71 Q CB -0.457 28.310 28.738 0.048 0.000 0.907 71 Q HN 0.639 nan 8.270 nan 0.000 0.433 72 Y N 0.427 120.722 120.300 -0.009 0.000 2.242 72 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 72 Y C 2.206 178.106 175.900 0.000 0.000 1.137 72 Y CA 0.579 58.670 58.100 -0.015 0.000 1.181 72 Y CB -0.379 38.073 38.460 -0.014 0.000 0.989 72 Y HN 0.115 nan 8.280 nan 0.000 0.527 73 c N 0.470 119.093 118.600 0.038 0.000 2.436 73 c HA -0.243 4.327 4.570 -0.000 0.000 0.277 73 c C 2.667 176.773 174.090 0.027 0.000 1.241 73 c CA 1.676 58.052 56.329 0.079 0.000 1.721 73 c CB -1.095 41.530 42.510 0.190 0.000 2.043 73 c HN 0.617 nan 8.230 nan 0.000 0.472 74 Q N 0.305 120.115 119.800 0.017 0.000 2.112 74 Q HA -0.236 4.103 4.340 -0.000 0.000 0.206 74 Q C 2.029 177.983 176.000 -0.077 0.000 0.987 74 Q CA 1.750 57.555 55.803 0.003 0.000 0.858 74 Q CB -0.258 28.483 28.738 0.006 0.000 0.905 74 Q HN 0.727 nan 8.270 nan 0.000 0.420 75 E N 0.118 120.219 120.200 -0.164 0.000 2.077 75 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 75 E C 2.036 178.423 176.600 -0.354 0.000 0.989 75 E CA 1.700 57.963 56.400 -0.229 0.000 0.800 75 E CB -0.054 29.505 29.700 -0.236 0.000 0.746 75 E HN 0.375 nan 8.360 nan 0.000 0.452 76 V N -2.213 117.347 119.914 -0.591 0.000 3.608 76 V HA 0.012 4.132 4.120 -0.000 0.000 0.269 76 V C 0.270 175.913 176.094 -0.750 0.000 1.245 76 V CA 0.488 62.304 62.300 -0.805 0.000 1.138 76 V CB -0.454 30.590 31.823 -1.297 0.000 0.841 76 V HN 0.117 nan 8.190 nan 0.000 0.451 77 Y N 1.509 121.684 120.300 -0.209 0.000 2.480 77 Y HA 0.474 5.024 4.550 -0.000 0.000 0.356 77 Y C -1.491 174.355 175.900 -0.090 0.000 0.922 77 Y CA -2.972 55.058 58.100 -0.118 0.000 1.146 77 Y CB 0.633 39.045 38.460 -0.080 0.000 1.185 77 Y HN 0.147 nan 8.280 nan 0.000 0.624 78 P HA -0.201 nan 4.420 nan 0.000 0.218 78 P C 0.322 177.632 177.300 0.017 0.000 1.148 78 P CA 1.616 64.714 63.100 -0.003 0.000 0.822 78 P CB 0.490 32.169 31.700 -0.035 0.000 0.784 79 E N -0.674 119.545 120.200 0.031 0.000 2.445 79 E HA 0.163 4.513 4.350 -0.000 0.000 0.189 79 E C 0.458 177.069 176.600 0.018 0.000 1.069 79 E CA -0.080 56.332 56.400 0.021 0.000 0.871 79 E CB -0.094 29.617 29.700 0.018 0.000 0.991 79 E HN 0.350 nan 8.360 nan 0.000 0.481 80 L N 0.789 122.029 121.223 0.028 0.000 2.354 80 L HA 0.294 4.633 4.340 -0.000 0.000 0.269 80 L C 0.011 176.885 176.870 0.007 0.000 1.005 80 L CA -0.820 54.021 54.840 0.001 0.000 0.819 80 L CB 2.048 44.085 42.059 -0.036 0.000 1.311 80 L HN -0.070 nan 8.230 nan 0.000 0.423 81 Q N 3.384 123.182 119.800 -0.003 0.000 2.566 81 Q HA 0.352 4.692 4.340 -0.000 0.000 0.221 81 Q C -0.851 175.156 176.000 0.011 0.000 1.195 81 Q CA -0.360 55.447 55.803 0.006 0.000 0.967 81 Q CB 0.258 28.999 28.738 0.004 0.000 1.337 81 Q HN 0.521 nan 8.270 nan 0.000 0.553 82 I N 3.398 123.981 120.570 0.021 0.000 2.436 82 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 82 I C 1.174 177.315 176.117 0.041 0.000 1.083 82 I CA 0.085 61.405 61.300 0.033 0.000 1.372 82 I CB 1.133 39.164 38.000 0.052 0.000 1.408 82 I HN 0.574 nan 8.210 nan 0.000 0.516 83 T N 0.877 115.462 114.554 0.052 0.000 3.085 83 T HA 0.287 4.637 4.350 -0.000 0.000 0.264 83 T C 0.365 175.100 174.700 0.059 0.000 1.019 83 T CA -0.366 61.764 62.100 0.051 0.000 0.910 83 T CB -0.016 68.885 68.868 0.054 0.000 1.059 83 T HN 0.582 nan 8.240 nan 0.000 0.542 84 N N 0.141 118.890 118.700 0.081 0.000 3.951 84 N HA 0.339 5.079 4.740 -0.000 0.000 0.222 84 N C -2.067 173.526 175.510 0.138 0.000 1.352 84 N CA -0.085 53.019 53.050 0.090 0.000 0.852 84 N CB 1.638 40.181 38.487 0.093 0.000 1.444 84 N HN 0.299 nan 8.380 nan 0.000 0.473 85 V N -1.783 118.230 119.914 0.165 0.000 3.078 85 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 85 V C -0.914 175.371 176.094 0.319 0.000 1.138 85 V CA -0.707 61.732 62.300 0.232 0.000 1.007 85 V CB 1.635 33.583 31.823 0.207 0.000 1.045 85 V HN 0.470 nan 8.190 nan 0.000 0.432 86 V N 1.080 121.184 119.914 0.317 0.000 3.000 86 V HA 0.579 4.699 4.120 -0.000 0.000 0.300 86 V C -0.688 175.397 176.094 -0.015 0.000 1.251 86 V CA -0.272 62.148 62.300 0.200 0.000 0.972 86 V CB 2.283 34.180 31.823 0.123 0.000 1.065 86 V HN 1.173 nan 8.190 nan 0.000 0.431 87 E N 3.440 123.455 120.200 -0.309 0.000 2.392 87 E HA 0.556 4.906 4.350 -0.000 0.000 0.264 87 E C 0.436 176.790 176.600 -0.411 0.000 1.024 87 E CA 0.694 56.780 56.400 -0.522 0.000 0.903 87 E CB 1.126 30.565 29.700 -0.434 0.000 0.963 87 E HN 1.011 nan 8.360 nan 0.000 0.432 88 A N 2.802 125.472 122.820 -0.251 0.000 2.346 88 A HA 0.080 4.400 4.320 -0.000 0.000 0.252 88 A C 0.705 178.214 177.584 -0.125 0.000 1.089 88 A CA -0.400 51.545 52.037 -0.154 0.000 0.797 88 A CB 0.295 19.256 19.000 -0.066 0.000 1.047 88 A HN 0.659 nan 8.150 nan 0.000 0.494 89 N N -0.323 118.300 118.700 -0.127 0.000 2.250 89 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 89 N C -0.003 175.497 175.510 -0.016 0.000 1.017 89 N CA 1.007 54.008 53.050 -0.082 0.000 0.866 89 N CB -0.012 38.343 38.487 -0.219 0.000 0.985 89 N HN 0.607 nan 8.380 nan 0.000 0.429 90 Q N 0.253 120.030 119.800 -0.038 0.000 2.377 90 Q HA 0.448 4.788 4.340 -0.000 0.000 0.271 90 Q C -2.364 173.566 176.000 -0.117 0.000 1.077 90 Q CA -1.874 53.906 55.803 -0.037 0.000 0.820 90 Q CB 2.018 30.758 28.738 0.002 0.000 1.347 90 Q HN 0.124 nan 8.270 nan 0.000 0.444 91 P HA 0.245 nan 4.420 nan 0.000 0.274 91 P C -0.678 176.300 177.300 -0.537 0.000 1.237 91 P CA -0.301 62.486 63.100 -0.522 0.000 0.793 91 P CB 1.174 32.296 31.700 -0.964 0.000 0.977 92 V N 0.292 119.968 119.914 -0.397 0.000 3.040 92 V HA 0.513 4.632 4.120 -0.000 0.000 0.312 92 V C -0.562 175.556 176.094 0.040 0.000 1.115 92 V CA -0.604 61.654 62.300 -0.071 0.000 0.998 92 V CB 2.286 34.177 31.823 0.113 0.000 1.042 92 V HN 0.796 nan 8.190 nan 0.000 0.433 93 T N 5.788 120.510 114.554 0.280 0.000 2.744 93 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 93 T C -0.680 174.122 174.700 0.170 0.000 0.957 93 T CA -0.304 61.986 62.100 0.316 0.000 1.002 93 T CB 0.028 69.100 68.868 0.341 0.000 0.919 93 T HN 0.505 nan 8.240 nan 0.000 0.468 94 I N 4.975 125.641 120.570 0.160 0.000 2.389 94 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 94 I C 0.317 176.590 176.117 0.260 0.000 0.999 94 I CA -0.917 60.411 61.300 0.047 0.000 1.129 94 I CB 1.971 39.789 38.000 -0.302 0.000 1.288 94 I HN 0.606 nan 8.210 nan 0.000 0.444 95 Q N 4.989 124.864 119.800 0.125 0.000 2.221 95 Q HA 0.383 4.723 4.340 -0.000 0.000 0.242 95 Q C -0.446 175.605 176.000 0.086 0.000 0.940 95 Q CA -0.903 54.994 55.803 0.157 0.000 0.896 95 Q CB 0.829 29.631 28.738 0.105 0.000 1.226 95 Q HN 0.474 nan 8.270 nan 0.000 0.463 96 N N 0.762 119.551 118.700 0.148 0.000 2.610 96 N HA -0.168 4.572 4.740 -0.000 0.000 0.271 96 N C -1.710 173.825 175.510 0.041 0.000 1.146 96 N CA 0.671 53.769 53.050 0.081 0.000 0.711 96 N CB -0.652 37.848 38.487 0.021 0.000 0.883 96 N HN 0.470 nan 8.380 nan 0.000 0.548 97 W N 0.502 121.743 121.300 -0.098 0.000 2.183 97 W HA 0.419 5.079 4.660 -0.000 0.000 0.348 97 W C 0.885 177.372 176.519 -0.055 0.000 1.257 97 W CA -0.251 57.039 57.345 -0.090 0.000 1.324 97 W CB 0.742 30.104 29.460 -0.163 0.000 1.144 97 W HN 0.233 nan 8.180 nan 0.000 0.622 98 c N 1.451 120.155 118.600 0.173 0.000 2.562 98 c HA 0.564 5.134 4.570 -0.000 0.000 0.332 98 c C 0.235 174.398 174.090 0.122 0.000 1.201 98 c CA -1.255 55.139 56.329 0.108 0.000 1.803 98 c CB 1.387 43.933 42.510 0.060 0.000 2.328 98 c HN 0.591 nan 8.230 nan 0.000 0.500 99 K N 1.004 121.455 120.400 0.086 0.000 2.095 99 K HA 0.419 4.739 4.320 -0.000 0.000 0.252 99 K C 0.245 176.879 176.600 0.056 0.000 0.977 99 K CA -0.530 55.800 56.287 0.073 0.000 0.900 99 K CB 0.711 33.248 32.500 0.062 0.000 1.060 99 K HN 0.778 nan 8.250 nan 0.000 0.449 100 R N 0.971 121.498 120.500 0.045 0.000 2.478 100 R HA -0.162 4.178 4.340 -0.000 0.000 0.281 100 R C 0.531 176.850 176.300 0.033 0.000 0.939 100 R CA 1.946 58.068 56.100 0.035 0.000 1.120 100 R CB -0.475 29.840 30.300 0.025 0.000 0.885 100 R HN 0.934 nan 8.270 nan 0.000 0.415 101 G N 3.493 112.311 108.800 0.031 0.000 2.195 101 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.246 101 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.246 101 G C 0.177 175.094 174.900 0.028 0.000 0.984 101 G CA 0.208 45.324 45.100 0.027 0.000 0.633 101 G HN 0.823 nan 8.290 nan 0.000 0.525 102 R N -0.971 119.550 120.500 0.034 0.000 3.405 102 R HA -0.229 4.111 4.340 -0.000 0.000 0.258 102 R C 1.351 177.667 176.300 0.027 0.000 1.030 102 R CA 1.552 57.671 56.100 0.032 0.000 0.691 102 R CB -1.224 29.094 30.300 0.030 0.000 1.093 102 R HN 0.602 nan 8.270 nan 0.000 0.448 103 K N 0.030 120.447 120.400 0.028 0.000 2.367 103 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 103 K C 0.279 176.895 176.600 0.027 0.000 1.060 103 K CA 0.428 56.730 56.287 0.025 0.000 1.022 103 K CB 0.582 33.096 32.500 0.023 0.000 0.894 103 K HN 0.233 nan 8.250 nan 0.000 0.540 104 Q N 0.137 119.956 119.800 0.032 0.000 2.394 104 Q HA 0.240 4.579 4.340 -0.000 0.000 0.261 104 Q C -0.720 175.302 176.000 0.036 0.000 1.023 104 Q CA -0.322 55.501 55.803 0.034 0.000 0.720 104 Q CB 1.643 30.404 28.738 0.039 0.000 1.241 104 Q HN 0.173 nan 8.270 nan 0.000 0.483 105 c N 1.863 120.481 118.600 0.030 0.000 3.255 105 c HA 0.212 4.782 4.570 -0.000 0.000 0.282 105 c C 0.413 174.516 174.090 0.021 0.000 1.441 105 c CA -0.399 55.948 56.329 0.030 0.000 1.785 105 c CB -0.130 42.393 42.510 0.022 0.000 2.583 105 c HN 0.539 nan 8.230 nan 0.000 0.615 106 K N 1.914 122.323 120.400 0.015 0.000 2.284 106 K HA 0.471 4.791 4.320 -0.000 0.000 0.287 106 K C -0.070 176.507 176.600 -0.038 0.000 1.081 106 K CA 0.605 56.897 56.287 0.008 0.000 0.910 106 K CB 0.937 33.449 32.500 0.021 0.000 1.088 106 K HN 0.187 nan 8.250 nan 0.000 0.478 107 T N 1.138 115.651 114.554 -0.069 0.000 2.816 107 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 107 T C -1.336 173.249 174.700 -0.193 0.000 1.230 107 T CA -0.936 60.984 62.100 -0.300 0.000 1.007 107 T CB 0.698 69.392 68.868 -0.291 0.000 1.289 107 T HN 0.571 nan 8.240 nan 0.000 0.508 108 H N 0.952 120.095 119.070 0.122 0.000 2.899 108 H HA 0.266 4.822 4.556 -0.000 0.000 0.303 108 H C -2.577 172.797 175.328 0.077 0.000 1.042 108 H CA -2.040 54.036 56.048 0.047 0.000 1.479 108 H CB -0.564 29.178 29.762 -0.033 0.000 1.493 108 H HN 0.247 nan 8.280 nan 0.000 0.534 109 P HA -0.046 nan 4.420 nan 0.000 0.269 109 P C -0.410 176.872 177.300 -0.030 0.000 1.205 109 P CA 0.765 63.948 63.100 0.137 0.000 0.780 109 P CB 0.450 32.195 31.700 0.075 0.000 0.858 110 H N -0.408 118.624 119.070 -0.063 0.000 2.771 110 H HA 0.425 4.981 4.556 -0.000 0.000 0.361 110 H C -1.209 174.131 175.328 0.019 0.000 1.108 110 H CA -0.400 55.492 56.048 -0.261 0.000 1.201 110 H CB 0.855 30.066 29.762 -0.917 0.000 1.681 110 H HN 0.283 nan 8.280 nan 0.000 0.534 111 F N 4.441 124.338 119.950 -0.089 0.000 2.350 111 F HA 0.441 4.968 4.527 -0.000 0.000 0.365 111 F C -0.299 175.508 175.800 0.012 0.000 1.122 111 F CA -0.644 57.344 58.000 -0.019 0.000 1.139 111 F CB 0.248 39.231 39.000 -0.029 0.000 1.220 111 F HN 0.327 nan 8.300 nan 0.000 0.499 112 V N 4.014 123.857 119.914 -0.119 0.000 2.962 112 V HA 0.559 4.679 4.120 -0.000 0.000 0.313 112 V C -0.516 175.477 176.094 -0.168 0.000 1.099 112 V CA -1.095 61.160 62.300 -0.075 0.000 0.971 112 V CB 2.148 34.019 31.823 0.081 0.000 1.028 112 V HN 0.523 nan 8.190 nan 0.000 0.430 113 I N 3.524 124.030 120.570 -0.105 0.000 2.291 113 I HA 0.425 4.594 4.170 -0.000 0.000 0.290 113 I C -2.184 173.884 176.117 -0.081 0.000 1.050 113 I CA -1.616 59.610 61.300 -0.124 0.000 1.245 113 I CB 1.473 39.400 38.000 -0.122 0.000 1.405 113 I HN 0.511 nan 8.210 nan 0.000 0.478 114 P HA 0.103 nan 4.420 nan 0.000 0.273 114 P C -1.331 175.977 177.300 0.013 0.000 1.250 114 P CA -0.017 63.153 63.100 0.117 0.000 0.793 114 P CB 0.415 32.292 31.700 0.295 0.000 1.011 115 Y N 0.098 120.508 120.300 0.183 0.000 2.335 115 Y HA 0.378 4.927 4.550 -0.000 0.000 0.338 115 Y C 0.915 176.909 175.900 0.158 0.000 0.977 115 Y CA -0.424 57.764 58.100 0.146 0.000 1.114 115 Y CB 1.428 39.984 38.460 0.160 0.000 1.182 115 Y HN 0.074 nan 8.280 nan 0.000 0.463 116 R N 2.251 122.877 120.500 0.210 0.000 2.340 116 R HA 0.335 4.675 4.340 -0.000 0.000 0.300 116 R C -1.041 175.365 176.300 0.177 0.000 1.069 116 R CA -0.375 55.815 56.100 0.150 0.000 0.984 116 R CB 0.398 30.735 30.300 0.061 0.000 1.003 116 R HN 0.608 nan 8.270 nan 0.000 0.459 117 c N 5.614 124.294 118.600 0.133 0.000 2.322 117 c HA 0.248 4.818 4.570 -0.000 0.000 0.343 117 c C 0.552 174.670 174.090 0.046 0.000 1.190 117 c CA -0.775 55.620 56.329 0.109 0.000 1.704 117 c CB -1.045 41.514 42.510 0.081 0.000 2.293 117 c HN 0.626 nan 8.230 nan 0.000 0.523 118 L N 4.423 125.704 121.223 0.095 0.000 2.319 118 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 118 L C 0.046 176.947 176.870 0.053 0.000 1.099 118 L CA -0.047 54.847 54.840 0.090 0.000 0.828 118 L CB 0.422 42.604 42.059 0.205 0.000 1.150 118 L HN 0.394 nan 8.230 nan 0.000 0.442 119 V N 2.409 122.327 119.914 0.007 0.000 2.612 119 V HA 0.720 4.840 4.120 -0.000 0.000 0.301 119 V C 0.913 177.013 176.094 0.009 0.000 1.046 119 V CA 0.131 62.426 62.300 -0.008 0.000 0.946 119 V CB 0.986 32.776 31.823 -0.055 0.000 1.003 119 V HN 1.068 nan 8.190 nan 0.000 0.459 120 G N 3.355 112.164 108.800 0.015 0.000 2.611 120 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.301 120 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.301 120 G C 0.057 174.986 174.900 0.048 0.000 1.233 120 G CA 0.687 45.798 45.100 0.020 0.000 0.993 120 G HN 0.966 nan 8.290 nan 0.000 0.553 121 E N -0.059 120.165 120.200 0.040 0.000 2.259 121 E HA 0.493 4.843 4.350 -0.000 0.000 0.281 121 E C -0.391 176.265 176.600 0.092 0.000 1.027 121 E CA -0.781 55.661 56.400 0.072 0.000 0.838 121 E CB 0.446 30.172 29.700 0.043 0.000 1.066 121 E HN 0.429 nan 8.360 nan 0.000 0.401 122 F N 4.851 124.813 119.950 0.020 0.000 2.495 122 F HA 0.255 4.782 4.527 -0.000 0.000 0.365 122 F C -0.944 174.868 175.800 0.021 0.000 1.090 122 F CA -0.055 57.965 58.000 0.033 0.000 1.235 122 F CB 0.591 39.632 39.000 0.067 0.000 1.119 122 F HN 0.131 nan 8.300 nan 0.000 0.562 123 V N 4.953 124.453 119.914 -0.691 0.000 2.686 123 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 123 V C -0.455 175.199 176.094 -0.734 0.000 1.065 123 V CA -1.205 60.824 62.300 -0.453 0.000 0.894 123 V CB 1.822 33.506 31.823 -0.232 0.000 1.004 123 V HN 0.840 nan 8.190 nan 0.000 0.424 124 S N 2.977 118.476 115.700 -0.334 0.000 2.561 124 S HA 0.027 4.497 4.470 -0.000 0.000 0.294 124 S C -0.023 174.463 174.600 -0.190 0.000 1.294 124 S CA -0.133 57.965 58.200 -0.170 0.000 1.055 124 S CB 0.044 63.255 63.200 0.020 0.000 0.819 124 S HN 0.733 nan 8.310 nan 0.000 0.503 125 D N 1.354 121.669 120.400 -0.141 0.000 2.382 125 D HA 0.363 5.003 4.640 -0.000 0.000 0.240 125 D C 0.232 176.505 176.300 -0.046 0.000 1.146 125 D CA 0.111 54.044 54.000 -0.110 0.000 0.897 125 D CB 0.669 41.416 40.800 -0.088 0.000 1.197 125 D HN 0.634 nan 8.370 nan 0.000 0.432 126 A N 2.008 124.794 122.820 -0.057 0.000 2.301 126 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 126 A C -0.264 177.315 177.584 -0.007 0.000 1.185 126 A CA -0.509 51.500 52.037 -0.047 0.000 0.830 126 A CB 0.295 19.253 19.000 -0.069 0.000 1.112 126 A HN 0.483 nan 8.150 nan 0.000 0.508 127 L N 2.925 124.164 121.223 0.026 0.000 2.341 127 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 127 L C -0.450 176.456 176.870 0.060 0.000 1.005 127 L CA -0.524 54.372 54.840 0.093 0.000 0.818 127 L CB 1.630 43.847 42.059 0.263 0.000 1.259 127 L HN 0.598 nan 8.230 nan 0.000 0.418 128 L N 3.460 124.731 121.223 0.080 0.000 2.331 128 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 128 L C -0.297 176.651 176.870 0.131 0.000 1.106 128 L CA -0.417 54.468 54.840 0.075 0.000 0.824 128 L CB 1.520 43.628 42.059 0.081 0.000 1.142 128 L HN 0.339 nan 8.230 nan 0.000 0.443 129 V N 5.810 125.776 119.914 0.087 0.000 2.259 129 V HA 0.222 4.342 4.120 -0.000 0.000 0.267 129 V C -1.526 174.605 176.094 0.062 0.000 1.051 129 V CA -1.369 60.996 62.300 0.107 0.000 0.830 129 V CB 0.355 32.230 31.823 0.088 0.000 1.080 129 V HN 0.680 nan 8.190 nan 0.000 0.467 130 P HA 0.095 nan 4.420 nan 0.000 0.271 130 P C -0.240 177.053 177.300 -0.010 0.000 1.244 130 P CA -0.364 62.736 63.100 -0.000 0.000 0.793 130 P CB 0.683 32.346 31.700 -0.061 0.000 0.984 131 D N 1.038 121.429 120.400 -0.016 0.000 2.533 131 D HA -0.085 4.555 4.640 -0.000 0.000 0.236 131 D C 0.748 177.040 176.300 -0.014 0.000 1.137 131 D CA 0.704 54.697 54.000 -0.011 0.000 0.867 131 D CB 0.104 40.897 40.800 -0.011 0.000 1.170 131 D HN 0.270 nan 8.370 nan 0.000 0.474 132 K N 0.793 121.192 120.400 -0.002 0.000 3.547 132 K HA -0.163 4.157 4.320 -0.000 0.000 0.309 132 K C -0.172 176.433 176.600 0.008 0.000 1.324 132 K CA 0.723 57.011 56.287 0.002 0.000 0.988 132 K CB -2.388 30.109 32.500 -0.004 0.000 1.261 132 K HN 0.546 nan 8.250 nan 0.000 0.444 133 c N 1.326 119.934 118.600 0.013 0.000 2.325 133 c HA 0.639 5.209 4.570 -0.000 0.000 0.370 133 c C 0.634 174.756 174.090 0.054 0.000 1.217 133 c CA -0.754 55.595 56.329 0.033 0.000 2.254 133 c CB 1.387 43.919 42.510 0.037 0.000 2.282 133 c HN 0.349 nan 8.230 nan 0.000 0.564 134 K N 0.145 120.585 120.400 0.066 0.000 2.435 134 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 134 K C -1.396 175.256 176.600 0.087 0.000 0.954 134 K CA -0.366 55.964 56.287 0.072 0.000 0.820 134 K CB 1.663 34.184 32.500 0.035 0.000 1.292 134 K HN 0.573 nan 8.250 nan 0.000 0.436 135 F N 2.915 122.830 119.950 -0.058 0.000 2.410 135 F HA 0.480 5.006 4.527 -0.000 0.000 0.349 135 F C -1.264 174.415 175.800 -0.202 0.000 1.117 135 F CA -0.578 57.362 58.000 -0.099 0.000 1.104 135 F CB 0.695 39.672 39.000 -0.038 0.000 1.122 135 F HN 0.395 nan 8.300 nan 0.000 0.483 136 L N 6.313 126.889 121.223 -1.077 0.000 2.371 136 L HA 0.559 4.899 4.340 -0.000 0.000 0.262 136 L C -0.979 175.081 176.870 -1.349 0.000 1.006 136 L CA -0.950 53.209 54.840 -1.135 0.000 0.818 136 L CB 2.480 43.820 42.059 -1.198 0.000 1.354 136 L HN 0.640 nan 8.230 nan 0.000 0.415 137 H N 0.778 119.419 119.070 -0.715 0.000 2.996 137 H HA 0.507 5.063 4.556 -0.000 0.000 0.368 137 H C -2.005 173.300 175.328 -0.038 0.000 1.185 137 H CA -0.861 54.978 56.048 -0.348 0.000 1.160 137 H CB 2.535 32.148 29.762 -0.248 0.000 1.820 137 H HN 0.607 nan 8.280 nan 0.000 0.547 138 Q N 1.936 121.867 119.800 0.219 0.000 2.289 138 Q HA 0.229 4.569 4.340 -0.000 0.000 0.270 138 Q C -1.590 174.497 176.000 0.144 0.000 1.038 138 Q CA -0.752 55.174 55.803 0.206 0.000 0.812 138 Q CB 2.531 31.451 28.738 0.304 0.000 1.300 138 Q HN 0.842 nan 8.270 nan 0.000 0.427 139 E N 3.967 124.254 120.200 0.145 0.000 2.274 139 E HA 0.411 4.760 4.350 -0.000 0.000 0.269 139 E C -1.303 175.383 176.600 0.143 0.000 0.891 139 E CA -0.740 55.701 56.400 0.069 0.000 0.784 139 E CB 1.598 31.326 29.700 0.046 0.000 1.225 139 E HN 0.562 nan 8.360 nan 0.000 0.412 140 R N 3.202 123.829 120.500 0.212 0.000 2.275 140 R HA 0.338 4.678 4.340 -0.000 0.000 0.326 140 R C 0.945 177.348 176.300 0.171 0.000 0.973 140 R CA -0.702 55.530 56.100 0.220 0.000 0.854 140 R CB 1.031 31.514 30.300 0.306 0.000 1.156 140 R HN 0.465 nan 8.270 nan 0.000 0.487 141 M N 1.677 121.345 119.600 0.112 0.000 2.632 141 M HA -0.084 4.396 4.480 -0.000 0.000 0.256 141 M C 0.406 176.754 176.300 0.078 0.000 1.080 141 M CA 1.414 56.763 55.300 0.083 0.000 1.084 141 M CB -0.743 31.894 32.600 0.061 0.000 1.439 141 M HN 0.508 nan 8.290 nan 0.000 0.509 142 D N -1.222 119.231 120.400 0.089 0.000 2.360 142 D HA 0.144 4.784 4.640 -0.000 0.000 0.210 142 D C 0.630 176.973 176.300 0.071 0.000 1.047 142 D CA -0.092 53.949 54.000 0.069 0.000 0.854 142 D CB 0.393 41.229 40.800 0.059 0.000 0.936 142 D HN 0.122 nan 8.370 nan 0.000 0.514 143 V N -0.606 119.375 119.914 0.112 0.000 2.919 143 V HA 0.602 4.722 4.120 -0.000 0.000 0.316 143 V C -1.460 174.720 176.094 0.144 0.000 1.077 143 V CA -1.160 61.200 62.300 0.101 0.000 0.977 143 V CB 2.190 34.071 31.823 0.097 0.000 1.039 143 V HN 0.323 nan 8.190 nan 0.000 0.441 144 c N 5.643 124.295 118.600 0.086 0.000 3.123 144 c HA 0.607 5.177 4.570 -0.000 0.000 0.284 144 c C -0.408 173.725 174.090 0.070 0.000 1.076 144 c CA -0.570 55.827 56.329 0.113 0.000 1.416 144 c CB -0.577 41.958 42.510 0.040 0.000 1.841 144 c HN 0.980 nan 8.230 nan 0.000 0.501 145 E N 1.496 121.793 120.200 0.161 0.000 2.302 145 E HA 0.482 4.832 4.350 -0.000 0.000 0.255 145 E C 0.663 177.407 176.600 0.239 0.000 1.099 145 E CA 0.000 56.376 56.400 -0.041 0.000 0.929 145 E CB 1.526 30.769 29.700 -0.761 0.000 1.203 145 E HN 0.766 nan 8.360 nan 0.000 0.459 146 T N -2.899 111.751 114.554 0.160 0.000 2.810 146 T HA 0.084 4.434 4.350 -0.000 0.000 0.277 146 T C 1.252 176.289 174.700 0.561 0.000 0.973 146 T CA -0.300 62.005 62.100 0.343 0.000 0.949 146 T CB 0.764 69.771 68.868 0.231 0.000 1.075 146 T HN 0.546 nan 8.240 nan 0.000 0.537 147 H N -0.320 119.040 119.070 0.485 0.000 2.321 147 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 147 H C 2.001 177.555 175.328 0.378 0.000 1.087 147 H CA 1.742 58.063 56.048 0.454 0.000 1.319 147 H CB -0.053 29.910 29.762 0.334 0.000 1.379 147 H HN 0.443 nan 8.280 nan 0.000 0.501 148 L N 1.019 122.365 121.223 0.205 0.000 2.012 148 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 148 L C 2.548 179.427 176.870 0.015 0.000 1.073 148 L CA 2.485 57.370 54.840 0.075 0.000 0.748 148 L CB -1.247 40.873 42.059 0.101 0.000 0.891 148 L HN 0.377 nan 8.230 nan 0.000 0.431 149 H N -1.779 117.237 119.070 -0.090 0.000 2.289 149 H HA -0.265 4.290 4.556 -0.000 0.000 0.296 149 H C 1.885 177.023 175.328 -0.317 0.000 1.091 149 H CA 2.671 58.549 56.048 -0.283 0.000 1.274 149 H CB -0.552 28.929 29.762 -0.469 0.000 1.364 149 H HN 0.489 nan 8.280 nan 0.000 0.490 150 W N -0.326 121.054 121.300 0.134 0.000 2.425 150 W HA -0.102 4.558 4.660 -0.000 0.000 0.277 150 W C 2.723 179.167 176.519 -0.127 0.000 1.231 150 W CA 1.152 58.522 57.345 0.041 0.000 1.248 150 W CB -0.389 29.174 29.460 0.172 0.000 1.117 150 W HN 0.433 nan 8.180 nan 0.000 0.568 151 H N -0.373 118.612 119.070 -0.142 0.000 2.293 151 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 151 H C 1.982 177.032 175.328 -0.464 0.000 1.082 151 H CA 1.889 57.637 56.048 -0.499 0.000 1.308 151 H CB 0.001 29.500 29.762 -0.438 0.000 1.375 151 H HN -0.105 nan 8.280 nan 0.000 0.495 152 T N 0.435 114.788 114.554 -0.335 0.000 2.684 152 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 152 T C 2.194 176.661 174.700 -0.389 0.000 1.036 152 T CA 1.401 63.250 62.100 -0.417 0.000 1.148 152 T CB -0.419 68.215 68.868 -0.390 0.000 0.863 152 T HN 0.156 nan 8.240 nan 0.000 0.436 153 V N 1.681 121.354 119.914 -0.401 0.000 2.392 153 V HA -0.216 3.903 4.120 -0.000 0.000 0.249 153 V C 2.811 178.670 176.094 -0.391 0.000 1.059 153 V CA 1.798 63.898 62.300 -0.333 0.000 1.051 153 V CB -1.197 30.511 31.823 -0.191 0.000 0.658 153 V HN 0.548 nan 8.190 nan 0.000 0.455 154 A N -0.342 122.171 122.820 -0.511 0.000 1.872 154 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 154 A C 2.327 179.516 177.584 -0.659 0.000 1.187 154 A CA 1.937 53.381 52.037 -0.989 0.000 0.614 154 A CB -0.450 18.022 19.000 -0.880 0.000 0.826 154 A HN 0.501 nan 8.150 nan 0.000 0.442 155 K N -0.234 119.910 120.400 -0.427 0.000 2.032 155 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 155 K C 2.086 178.550 176.600 -0.226 0.000 1.048 155 K CA 1.852 57.968 56.287 -0.285 0.000 0.927 155 K CB -0.173 32.138 32.500 -0.315 0.000 0.712 155 K HN 0.612 nan 8.250 nan 0.000 0.441 156 E N -0.650 119.403 120.200 -0.246 0.000 2.077 156 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 156 E C 1.528 178.047 176.600 -0.135 0.000 0.989 156 E CA 1.665 57.959 56.400 -0.177 0.000 0.800 156 E CB 0.084 29.672 29.700 -0.187 0.000 0.746 156 E HN 0.306 nan 8.360 nan 0.000 0.452 157 T N -0.126 114.322 114.554 -0.176 0.000 2.788 157 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 157 T C 1.921 176.630 174.700 0.016 0.000 1.044 157 T CA 1.175 63.233 62.100 -0.070 0.000 1.139 157 T CB -0.333 68.495 68.868 -0.066 0.000 0.867 157 T HN 0.337 nan 8.240 nan 0.000 0.454 158 c N 1.188 119.784 118.600 -0.008 0.000 2.457 158 c HA 0.013 4.583 4.570 -0.000 0.000 0.278 158 c C 3.186 177.289 174.090 0.022 0.000 1.309 158 c CA 0.470 56.837 56.329 0.063 0.000 1.735 158 c CB -1.109 41.444 42.510 0.072 0.000 1.992 158 c HN 0.524 nan 8.230 nan 0.000 0.493 159 S N 0.939 116.627 115.700 -0.020 0.000 2.356 159 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 159 S C 1.651 176.243 174.600 -0.013 0.000 1.032 159 S CA 1.413 59.600 58.200 -0.022 0.000 1.005 159 S CB -0.456 62.714 63.200 -0.049 0.000 0.867 159 S HN 0.686 nan 8.310 nan 0.000 0.449 160 E N 0.996 121.186 120.200 -0.017 0.000 2.187 160 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 160 E C 1.062 177.665 176.600 0.005 0.000 1.004 160 E CA 0.996 57.391 56.400 -0.008 0.000 0.813 160 E CB -0.137 29.559 29.700 -0.007 0.000 0.736 160 E HN 0.435 nan 8.360 nan 0.000 0.468 161 K N 0.374 120.784 120.400 0.017 0.000 2.570 161 K HA 0.175 4.495 4.320 -0.000 0.000 0.210 161 K C -0.229 176.383 176.600 0.020 0.000 1.048 161 K CA -0.098 56.202 56.287 0.022 0.000 1.167 161 K CB 0.802 33.324 32.500 0.035 0.000 0.892 161 K HN -0.137 nan 8.250 nan 0.000 0.480 162 S N 1.383 117.090 115.700 0.013 0.000 3.550 162 S HA -0.163 4.306 4.470 -0.000 0.000 0.372 162 S C 0.076 174.687 174.600 0.019 0.000 0.966 162 S CA 1.146 59.353 58.200 0.011 0.000 1.229 162 S CB -1.542 61.663 63.200 0.008 0.000 0.917 162 S HN 0.711 nan 8.310 nan 0.000 0.496 163 T N -1.558 113.012 114.554 0.027 0.000 2.778 163 T HA 0.632 4.982 4.350 -0.000 0.000 0.293 163 T C -0.743 173.983 174.700 0.044 0.000 1.144 163 T CA -0.940 61.183 62.100 0.039 0.000 1.010 163 T CB 1.859 70.760 68.868 0.055 0.000 1.325 163 T HN 0.298 nan 8.240 nan 0.000 0.515 164 N N -0.290 118.447 118.700 0.062 0.000 2.319 164 N HA 0.479 5.219 4.740 -0.000 0.000 0.305 164 N C -1.339 174.241 175.510 0.118 0.000 1.103 164 N CA -0.774 52.319 53.050 0.072 0.000 0.815 164 N CB 1.805 40.335 38.487 0.073 0.000 1.288 164 N HN 0.586 nan 8.380 nan 0.000 0.493 165 L N 3.321 124.607 121.223 0.104 0.000 2.369 165 L HA 0.155 4.495 4.340 -0.000 0.000 0.279 165 L C 0.866 177.862 176.870 0.210 0.000 1.108 165 L CA 0.391 55.317 54.840 0.142 0.000 0.852 165 L CB 0.282 42.362 42.059 0.034 0.000 1.169 165 L HN 0.697 nan 8.230 nan 0.000 0.452 166 H N 2.429 121.592 119.070 0.155 0.000 2.418 166 H HA 0.304 4.859 4.556 -0.000 0.000 0.300 166 H C -0.333 175.107 175.328 0.187 0.000 1.041 166 H CA 0.925 57.061 56.048 0.148 0.000 1.364 166 H CB 0.543 30.381 29.762 0.127 0.000 1.439 166 H HN 0.775 nan 8.280 nan 0.000 0.540 167 D N -1.818 118.678 120.400 0.160 0.000 2.622 167 D HA 0.250 4.890 4.640 -0.000 0.000 0.255 167 D C -1.682 174.853 176.300 0.391 0.000 1.246 167 D CA -0.464 53.631 54.000 0.159 0.000 0.795 167 D CB 1.215 42.016 40.800 0.001 0.000 1.369 167 D HN 0.120 nan 8.370 nan 0.000 0.425 168 Y N -1.105 119.235 120.300 0.067 0.000 2.713 168 Y HA 0.780 5.329 4.550 -0.000 0.000 0.335 168 Y C -0.921 175.025 175.900 0.077 0.000 1.222 168 Y CA -1.046 57.126 58.100 0.120 0.000 1.061 168 Y CB 0.978 39.512 38.460 0.124 0.000 1.314 168 Y HN 0.522 nan 8.280 nan 0.000 0.453 169 G N 1.749 110.586 108.800 0.062 0.000 2.704 169 G HA2 0.563 4.522 3.960 -0.000 0.000 0.293 169 G HA3 0.563 4.522 3.960 -0.000 0.000 0.293 169 G C -1.518 173.390 174.900 0.014 0.000 1.421 169 G CA -1.414 43.648 45.100 -0.063 0.000 0.870 169 G HN 0.526 nan 8.290 nan 0.000 0.492 170 M N 0.477 120.014 119.600 -0.106 0.000 2.241 170 M HA 0.476 4.956 4.480 -0.000 0.000 0.335 170 M C -0.139 176.137 176.300 -0.039 0.000 1.122 170 M CA -0.083 55.040 55.300 -0.294 0.000 1.164 170 M CB 0.727 32.641 32.600 -1.144 0.000 1.459 170 M HN 0.270 nan 8.290 nan 0.000 0.461 171 L N 1.378 122.518 121.223 -0.138 0.000 2.333 171 L HA 0.510 4.850 4.340 -0.000 0.000 0.263 171 L C -0.215 176.627 176.870 -0.048 0.000 1.014 171 L CA -1.222 53.622 54.840 0.007 0.000 0.820 171 L CB 1.814 43.843 42.059 -0.051 0.000 1.352 171 L HN 0.588 nan 8.230 nan 0.000 0.421 172 L N 2.074 123.295 121.223 -0.002 0.000 3.798 172 L HA -0.162 4.178 4.340 -0.000 0.000 0.582 172 L C -2.155 174.649 176.870 -0.110 0.000 1.096 172 L CA -0.607 54.204 54.840 -0.047 0.000 0.892 172 L CB -1.352 40.692 42.059 -0.025 0.000 1.181 172 L HN 0.381 nan 8.230 nan 0.000 0.772 173 P HA 0.027 nan 4.420 nan 0.000 0.269 173 P C 0.517 177.667 177.300 -0.249 0.000 1.209 173 P CA -0.100 62.771 63.100 -0.382 0.000 0.776 173 P CB 1.051 32.432 31.700 -0.531 0.000 0.876 174 c N 0.603 119.037 118.600 -0.276 0.000 3.626 174 c HA 0.760 5.330 4.570 -0.000 0.000 0.276 174 c C 0.564 174.558 174.090 -0.159 0.000 1.694 174 c CA 0.013 56.252 56.329 -0.151 0.000 1.785 174 c CB -0.107 42.361 42.510 -0.071 0.000 3.152 174 c HN 0.715 nan 8.230 nan 0.000 0.571 175 G N 0.589 109.243 108.800 -0.244 0.000 2.349 175 G HA2 0.447 4.407 3.960 -0.000 0.000 0.294 175 G HA3 0.447 4.407 3.960 -0.000 0.000 0.294 175 G C -1.460 173.302 174.900 -0.230 0.000 1.380 175 G CA -0.887 44.104 45.100 -0.182 0.000 0.811 175 G HN 0.275 nan 8.290 nan 0.000 0.519 176 I N 1.665 122.154 120.570 -0.135 0.000 2.483 176 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 176 I C 0.592 176.647 176.117 -0.104 0.000 1.112 176 I CA 0.542 61.782 61.300 -0.099 0.000 1.350 176 I CB 0.518 38.495 38.000 -0.038 0.000 1.419 176 I HN 0.624 nan 8.210 nan 0.000 0.523 177 D N 4.528 124.832 120.400 -0.160 0.000 2.800 177 D HA -0.161 4.479 4.640 -0.000 0.000 0.232 177 D C -0.543 175.646 176.300 -0.184 0.000 1.137 177 D CA 0.970 54.945 54.000 -0.041 0.000 0.718 177 D CB -0.199 40.722 40.800 0.202 0.000 1.084 177 D HN 0.396 nan 8.370 nan 0.000 0.432 178 K N 0.567 120.546 120.400 -0.702 0.000 2.471 178 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 178 K C -0.256 175.867 176.600 -0.796 0.000 0.938 178 K CA -0.467 55.575 56.287 -0.409 0.000 0.796 178 K CB 1.209 33.600 32.500 -0.183 0.000 1.161 178 K HN -0.049 nan 8.250 nan 0.000 0.425 179 F N 0.195 120.263 119.950 0.196 0.000 2.611 179 F HA 0.501 5.028 4.527 -0.000 0.000 0.324 179 F C 1.493 177.382 175.800 0.148 0.000 1.061 179 F CA -1.025 57.002 58.000 0.046 0.000 0.954 179 F CB 1.457 40.380 39.000 -0.130 0.000 1.301 179 F HN 0.235 nan 8.300 nan 0.000 0.482 180 R N 0.397 120.946 120.500 0.082 0.000 2.334 180 R HA 0.435 4.775 4.340 -0.000 0.000 0.216 180 R C 0.189 176.259 176.300 -0.383 0.000 0.905 180 R CA 0.116 56.254 56.100 0.064 0.000 1.064 180 R CB 0.484 30.809 30.300 0.043 0.000 1.046 180 R HN 0.876 nan 8.270 nan 0.000 0.508 181 G N -0.410 107.747 108.800 -1.071 0.000 2.489 181 G HA2 0.390 4.350 3.960 -0.000 0.000 0.305 181 G HA3 0.390 4.350 3.960 -0.000 0.000 0.305 181 G C -1.927 172.296 174.900 -1.129 0.000 1.311 181 G CA -0.353 43.965 45.100 -1.304 0.000 0.813 181 G HN -0.039 nan 8.290 nan 0.000 0.480 182 V N -0.263 119.396 119.914 -0.426 0.000 3.077 182 V HA 0.751 4.871 4.120 -0.000 0.000 0.299 182 V C -1.645 174.579 176.094 0.217 0.000 1.276 182 V CA -0.609 61.681 62.300 -0.017 0.000 0.993 182 V CB 2.057 34.019 31.823 0.230 0.000 1.076 182 V HN 1.181 nan 8.190 nan 0.000 0.434 183 E N 5.566 125.903 120.200 0.228 0.000 2.222 183 E HA 0.806 5.156 4.350 -0.000 0.000 0.267 183 E C -1.320 175.408 176.600 0.213 0.000 0.884 183 E CA -0.605 55.838 56.400 0.073 0.000 0.764 183 E CB 2.223 31.962 29.700 0.065 0.000 1.169 183 E HN 0.682 nan 8.360 nan 0.000 0.413 184 F N -0.547 119.289 119.950 -0.190 0.000 2.745 184 F HA 0.715 5.242 4.527 -0.000 0.000 0.316 184 F C -1.675 174.087 175.800 -0.063 0.000 1.155 184 F CA -1.466 56.523 58.000 -0.018 0.000 0.937 184 F CB 0.959 39.988 39.000 0.049 0.000 1.361 184 F HN 0.211 nan 8.300 nan 0.000 0.472 185 V N 1.252 121.308 119.914 0.236 0.000 2.483 185 V HA 0.435 4.554 4.120 -0.000 0.000 0.297 185 V C -0.693 175.562 176.094 0.268 0.000 1.027 185 V CA -0.723 61.694 62.300 0.194 0.000 0.855 185 V CB 1.283 33.276 31.823 0.283 0.000 0.995 185 V HN 1.061 nan 8.190 nan 0.000 0.424 186 c N 4.133 122.851 118.600 0.196 0.000 2.365 186 c HA 0.766 5.336 4.570 -0.000 0.000 0.351 186 c C 0.531 174.696 174.090 0.125 0.000 1.240 186 c CA -0.451 55.992 56.329 0.191 0.000 2.062 186 c CB 0.383 42.997 42.510 0.174 0.000 2.387 186 c HN 0.968 nan 8.230 nan 0.000 0.537 187 c N 2.226 120.889 118.600 0.105 0.000 3.044 187 c HA 0.588 5.158 4.570 -0.000 0.000 0.315 187 c C -2.655 171.456 174.090 0.034 0.000 1.320 187 c CA -0.974 55.382 56.329 0.044 0.000 1.582 187 c CB 1.715 44.217 42.510 -0.012 0.000 2.039 187 c HN 0.615 nan 8.230 nan 0.000 0.466 188 P HA 0.153 nan 4.420 nan 0.000 0.267 188 P C 0.531 177.841 177.300 0.017 0.000 1.205 188 P CA 0.368 63.475 63.100 0.013 0.000 0.765 188 P CB 0.342 32.044 31.700 0.003 0.000 0.828 189 L N 4.045 125.280 121.223 0.020 0.000 1.989 189 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 189 L C 1.415 178.297 176.870 0.019 0.000 1.071 189 L CA 1.679 56.533 54.840 0.023 0.000 0.749 189 L CB -0.903 41.167 42.059 0.018 0.000 0.890 189 L HN 0.521 nan 8.230 nan 0.000 0.431 190 A N -0.014 122.814 122.820 0.014 0.000 2.739 190 A HA -0.213 4.106 4.320 -0.000 0.000 0.296 190 A C 0.052 177.645 177.584 0.014 0.000 1.488 190 A CA 0.628 52.672 52.037 0.012 0.000 0.746 190 A CB -2.232 16.774 19.000 0.010 0.000 1.047 190 A HN 0.328 nan 8.150 nan 0.000 0.477 191 I N -0.719 119.859 120.570 0.013 0.000 2.608 191 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 191 I C 0.193 176.316 176.117 0.009 0.000 1.049 191 I CA -0.824 60.483 61.300 0.013 0.000 1.063 191 I CB 1.942 39.950 38.000 0.014 0.000 1.248 191 I HN 0.414 nan 8.210 nan 0.000 0.424 192 E N 4.263 124.468 120.200 0.008 0.000 2.070 192 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 192 E C 0.140 176.742 176.600 0.004 0.000 1.104 192 E CA -0.054 56.349 56.400 0.006 0.000 0.876 192 E CB 0.784 30.488 29.700 0.005 0.000 1.055 192 E HN 0.667 nan 8.360 nan 0.000 0.401 193 G N 4.068 112.870 108.800 0.003 0.000 2.508 193 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 193 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 193 G C -0.576 174.324 174.900 0.001 0.000 1.389 193 G CA -0.442 44.659 45.100 0.002 0.000 1.050 193 G HN 0.701 nan 8.290 nan 0.000 0.522 194 R N -2.087 118.413 120.500 -0.000 0.000 2.728 194 R HA 0.575 4.915 4.340 -0.000 0.000 0.274 194 R C -1.509 174.790 176.300 -0.002 0.000 1.032 194 R CA -1.007 55.093 56.100 -0.001 0.000 0.866 194 R CB 1.094 31.394 30.300 -0.001 0.000 1.263 194 R HN 0.479 nan 8.270 nan 0.000 0.475 195 K N 0.396 120.795 120.400 -0.002 0.000 2.409 195 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 195 K C -1.548 175.051 176.600 -0.002 0.000 1.036 195 K CA -1.113 55.173 56.287 -0.002 0.000 0.871 195 K CB 1.984 34.483 32.500 -0.002 0.000 1.374 195 K HN 0.366 nan 8.250 nan 0.000 0.459 196 L N 0.905 122.126 121.223 -0.002 0.000 2.341 196 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 196 L C -1.287 175.581 176.870 -0.002 0.000 1.005 196 L CA -0.159 54.680 54.840 -0.002 0.000 0.818 196 L CB 1.630 43.687 42.059 -0.003 0.000 1.259 196 L HN 0.743 nan 8.230 nan 0.000 0.418 197 A N 4.733 127.552 122.820 -0.002 0.000 2.280 197 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 197 A C -0.374 177.209 177.584 -0.002 0.000 1.366 197 A CA 0.138 52.174 52.037 -0.002 0.000 0.938 197 A CB 0.109 19.108 19.000 -0.002 0.000 1.157 197 A HN 0.985 nan 8.150 nan 0.000 0.536 198 A N 1.639 124.458 122.820 -0.002 0.000 2.454 198 A HA 0.774 5.093 4.320 -0.000 0.000 0.302 198 A C 1.051 178.634 177.584 -0.002 0.000 1.079 198 A CA -0.016 52.019 52.037 -0.002 0.000 0.731 198 A CB 0.723 19.721 19.000 -0.003 0.000 1.299 198 A HN 1.944 nan 8.150 nan 0.000 0.413 199 A N 1.153 123.972 122.820 -0.002 0.000 1.863 199 A HA 0.050 4.369 4.320 -0.000 0.000 0.218 199 A C 1.333 178.915 177.584 -0.002 0.000 1.233 199 A CA 1.829 53.865 52.037 -0.002 0.000 0.655 199 A CB -1.522 17.476 19.000 -0.002 0.000 0.839 199 A HN 1.560 nan 8.150 nan 0.000 0.454 200 L N 0.000 121.222 121.223 -0.002 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 200 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 200 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502