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 1uwe_1_U DATA FIRST_RESID 1 DATA SEQUENCE DNVMTQSPSF MSTSVGDRVS VTcAASQNVG TNVAWYQQKP GQPPKALIYS DATA SEQUENCE TSYRYSGVPD RFTGSGSGTD FTLTISNVNS EDLAEYFcQQ YNIYPVTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SAEQLASGTA SVVcLLNNFY PREAAVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSAD STYSLSSTLT LSKADYEAHA VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 N N 2.074 120.773 118.700 -0.002 0.000 2.421 2 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 2 N C -0.574 174.930 175.510 -0.010 0.000 1.173 2 N CA 0.053 53.095 53.050 -0.012 0.000 0.960 2 N CB 1.061 39.526 38.487 -0.035 0.000 1.273 2 N HN 0.093 nan 8.380 nan 0.000 0.497 3 V N 3.937 123.853 119.914 0.002 0.000 2.461 3 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 3 V C 0.593 176.692 176.094 0.009 0.000 1.047 3 V CA -0.285 62.022 62.300 0.011 0.000 0.955 3 V CB 1.135 32.970 31.823 0.020 0.000 0.988 3 V HN 0.479 nan 8.190 nan 0.000 0.471 4 M N 3.952 123.555 119.600 0.006 0.000 2.088 4 M HA 0.331 4.811 4.480 -0.000 0.000 0.346 4 M C -0.080 176.242 176.300 0.037 0.000 1.111 4 M CA -0.071 55.230 55.300 0.001 0.000 1.017 4 M CB 1.064 33.635 32.600 -0.050 0.000 1.568 4 M HN 0.523 nan 8.290 nan 0.000 0.445 5 T N 3.475 118.061 114.554 0.052 0.000 2.738 5 T HA 0.334 4.684 4.350 -0.000 0.000 0.298 5 T C 0.086 174.836 174.700 0.084 0.000 0.962 5 T CA -0.339 61.799 62.100 0.063 0.000 0.972 5 T CB 0.977 69.880 68.868 0.058 0.000 0.928 5 T HN 0.540 nan 8.240 nan 0.000 0.474 6 Q N 2.011 121.863 119.800 0.088 0.000 2.222 6 Q HA 0.645 4.985 4.340 -0.000 0.000 0.252 6 Q C -0.773 175.284 176.000 0.095 0.000 0.926 6 Q CA -0.433 55.441 55.803 0.120 0.000 0.899 6 Q CB 0.985 29.802 28.738 0.132 0.000 1.250 6 Q HN 0.599 nan 8.270 nan 0.000 0.441 7 S N 2.528 118.299 115.700 0.118 0.000 2.533 7 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 7 S C -2.702 171.949 174.600 0.084 0.000 1.143 7 S CA -0.978 57.270 58.200 0.080 0.000 0.891 7 S CB 1.727 64.973 63.200 0.076 0.000 1.105 7 S HN 0.549 nan 8.310 nan 0.000 0.468 8 P HA 0.415 nan 4.420 nan 0.000 0.297 8 P C 0.482 177.768 177.300 -0.023 0.000 1.307 8 P CA -0.404 62.713 63.100 0.029 0.000 0.773 8 P CB 0.840 32.569 31.700 0.048 0.000 1.265 9 S N -1.318 114.313 115.700 -0.115 0.000 2.368 9 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 9 S C 0.259 174.574 174.600 -0.475 0.000 1.029 9 S CA 1.183 59.166 58.200 -0.362 0.000 0.988 9 S CB -0.528 62.343 63.200 -0.549 0.000 0.838 9 S HN 0.345 nan 8.310 nan 0.000 0.462 10 F N 0.239 120.221 119.950 0.054 0.000 2.540 10 F HA 0.680 5.207 4.527 -0.000 0.000 0.317 10 F C -0.269 175.563 175.800 0.054 0.000 1.104 10 F CA -1.047 56.987 58.000 0.057 0.000 0.913 10 F CB 1.748 40.781 39.000 0.055 0.000 1.170 10 F HN -0.025 nan 8.300 nan 0.000 0.450 11 M N 3.266 123.022 119.600 0.260 0.000 2.326 11 M HA 0.587 5.067 4.480 -0.000 0.000 0.292 11 M C -1.176 175.208 176.300 0.140 0.000 1.081 11 M CA -0.269 55.124 55.300 0.155 0.000 0.919 11 M CB 2.009 34.665 32.600 0.094 0.000 1.634 11 M HN 0.460 nan 8.290 nan 0.000 0.451 12 S N 3.438 119.203 115.700 0.108 0.000 2.519 12 S HA 0.885 5.355 4.470 -0.000 0.000 0.309 12 S C -0.838 173.801 174.600 0.065 0.000 1.100 12 S CA -0.304 57.953 58.200 0.096 0.000 1.059 12 S CB 1.728 64.987 63.200 0.100 0.000 1.008 12 S HN 0.929 nan 8.310 nan 0.000 0.478 13 T N 2.150 116.734 114.554 0.050 0.000 2.865 13 T HA 0.701 5.051 4.350 -0.000 0.000 0.294 13 T C -0.901 173.804 174.700 0.008 0.000 1.119 13 T CA -0.492 61.621 62.100 0.022 0.000 1.007 13 T CB 1.637 70.505 68.868 0.001 0.000 1.225 13 T HN 0.744 nan 8.240 nan 0.000 0.515 14 S N 0.897 116.593 115.700 -0.007 0.000 2.608 14 S HA 0.544 5.014 4.470 -0.000 0.000 0.291 14 S C -0.229 174.350 174.600 -0.035 0.000 1.146 14 S CA -0.746 57.441 58.200 -0.022 0.000 1.043 14 S CB 1.490 64.679 63.200 -0.018 0.000 1.037 14 S HN 0.651 nan 8.310 nan 0.000 0.520 15 V N 2.430 122.317 119.914 -0.045 0.000 2.539 15 V HA 0.310 4.430 4.120 -0.000 0.000 0.300 15 V C 1.468 177.535 176.094 -0.045 0.000 1.019 15 V CA 1.910 64.182 62.300 -0.047 0.000 1.160 15 V CB -0.310 31.482 31.823 -0.051 0.000 0.901 15 V HN 1.333 nan 8.190 nan 0.000 0.481 16 G N 3.710 112.479 108.800 -0.052 0.000 2.218 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 16 G C -0.051 174.816 174.900 -0.056 0.000 0.994 16 G CA -0.001 45.068 45.100 -0.052 0.000 0.637 16 G HN 0.646 nan 8.290 nan 0.000 0.505 17 D N 0.060 120.427 120.400 -0.055 0.000 2.423 17 D HA 0.521 5.161 4.640 -0.000 0.000 0.255 17 D C 0.717 176.972 176.300 -0.074 0.000 1.174 17 D CA -0.266 53.701 54.000 -0.054 0.000 1.008 17 D CB 0.950 41.726 40.800 -0.040 0.000 1.101 17 D HN 0.529 nan 8.370 nan 0.000 0.516 18 R N -0.086 120.371 120.500 -0.072 0.000 2.407 18 R HA 0.585 4.925 4.340 -0.000 0.000 0.303 18 R C -1.554 174.695 176.300 -0.085 0.000 0.981 18 R CA -0.584 55.462 56.100 -0.090 0.000 0.905 18 R CB 1.026 31.277 30.300 -0.081 0.000 1.099 18 R HN 0.195 nan 8.270 nan 0.000 0.459 19 V N 2.731 122.579 119.914 -0.111 0.000 2.841 19 V HA 0.439 4.559 4.120 -0.000 0.000 0.310 19 V C -1.046 174.971 176.094 -0.129 0.000 1.090 19 V CA -0.550 61.689 62.300 -0.102 0.000 0.930 19 V CB 2.767 34.531 31.823 -0.098 0.000 1.014 19 V HN 0.938 nan 8.190 nan 0.000 0.425 20 S N 2.973 118.613 115.700 -0.100 0.000 2.519 20 S HA 0.676 5.146 4.470 -0.000 0.000 0.309 20 S C -0.774 173.771 174.600 -0.091 0.000 1.100 20 S CA -0.451 57.683 58.200 -0.110 0.000 1.059 20 S CB 1.755 64.915 63.200 -0.067 0.000 1.008 20 S HN 0.477 nan 8.310 nan 0.000 0.478 21 V N 3.689 123.517 119.914 -0.143 0.000 2.398 21 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 21 V C 0.288 176.421 176.094 0.066 0.000 1.026 21 V CA -0.448 61.824 62.300 -0.048 0.000 0.868 21 V CB 1.736 33.503 31.823 -0.094 0.000 0.982 21 V HN 0.875 nan 8.190 nan 0.000 0.443 22 T N 3.449 118.103 114.554 0.167 0.000 2.928 22 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 22 T C -0.597 174.314 174.700 0.352 0.000 1.008 22 T CA -0.336 61.906 62.100 0.237 0.000 1.057 22 T CB 1.396 70.350 68.868 0.143 0.000 1.018 22 T HN 0.803 nan 8.240 nan 0.000 0.493 23 c N 2.518 121.346 118.600 0.381 0.000 2.716 23 c HA 0.768 5.338 4.570 -0.000 0.000 0.366 23 c C -0.776 173.492 174.090 0.297 0.000 1.073 23 c CA -0.502 56.012 56.329 0.308 0.000 1.260 23 c CB -0.632 42.031 42.510 0.254 0.000 1.755 23 c HN 1.051 nan 8.230 nan 0.000 0.475 24 A N 4.516 127.455 122.820 0.198 0.000 2.304 24 A HA 0.856 5.176 4.320 -0.000 0.000 0.314 24 A C 0.083 177.752 177.584 0.143 0.000 1.187 24 A CA 0.125 52.273 52.037 0.185 0.000 0.810 24 A CB 0.942 20.015 19.000 0.121 0.000 1.183 24 A HN 1.865 nan 8.150 nan 0.000 0.487 25 A N 1.711 124.639 122.820 0.180 0.000 2.340 25 A HA 0.542 4.862 4.320 -0.000 0.000 0.268 25 A C 1.273 178.904 177.584 0.078 0.000 1.100 25 A CA 0.192 52.289 52.037 0.101 0.000 0.803 25 A CB 0.233 19.304 19.000 0.118 0.000 1.043 25 A HN 1.694 nan 8.150 nan 0.000 0.488 26 S N 0.791 116.518 115.700 0.044 0.000 2.527 26 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 26 S C 0.492 175.111 174.600 0.031 0.000 0.985 26 S CA 0.463 58.684 58.200 0.036 0.000 0.921 26 S CB -0.118 63.097 63.200 0.025 0.000 0.772 26 S HN 0.724 nan 8.310 nan 0.000 0.529 27 Q N 1.229 121.048 119.800 0.031 0.000 2.315 27 Q HA 0.340 4.680 4.340 -0.000 0.000 0.273 27 Q C -1.118 174.905 176.000 0.037 0.000 1.053 27 Q CA -0.784 55.034 55.803 0.024 0.000 0.817 27 Q CB 1.348 30.090 28.738 0.008 0.000 1.326 27 Q HN 0.232 nan 8.270 nan 0.000 0.423 28 N N 1.251 119.973 118.700 0.037 0.000 2.151 28 N HA -0.106 4.634 4.740 -0.000 0.000 0.265 28 N C -0.412 175.122 175.510 0.040 0.000 1.254 28 N CA 0.743 53.822 53.050 0.049 0.000 0.823 28 N CB 0.859 39.361 38.487 0.025 0.000 1.061 28 N HN 0.416 nan 8.380 nan 0.000 0.472 29 V N 2.547 122.510 119.914 0.081 0.000 3.382 29 V HA 0.222 4.342 4.120 -0.000 0.000 0.296 29 V C 1.072 177.173 176.094 0.012 0.000 1.529 29 V CA 0.726 63.034 62.300 0.013 0.000 1.048 29 V CB -0.395 31.407 31.823 -0.036 0.000 0.878 29 V HN 1.062 nan 8.190 nan 0.000 0.442 30 G N 1.825 110.671 108.800 0.076 0.000 2.531 30 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.274 30 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.274 30 G C 0.768 175.756 174.900 0.146 0.000 1.159 30 G CA 0.927 46.063 45.100 0.060 0.000 0.969 30 G HN 0.986 nan 8.290 nan 0.000 0.554 31 T N -2.136 112.467 114.554 0.083 0.000 3.084 31 T HA 0.290 4.640 4.350 -0.000 0.000 0.270 31 T C 0.706 175.417 174.700 0.018 0.000 1.008 31 T CA 0.594 62.786 62.100 0.153 0.000 0.900 31 T CB 0.179 69.128 68.868 0.135 0.000 1.084 31 T HN 0.431 nan 8.240 nan 0.000 0.538 32 N N 2.327 120.901 118.700 -0.210 0.000 3.193 32 N HA 0.271 5.011 4.740 -0.000 0.000 0.312 32 N C -0.850 174.121 175.510 -0.899 0.000 1.261 32 N CA 0.125 52.753 53.050 -0.703 0.000 1.208 32 N CB 0.474 38.450 38.487 -0.853 0.000 1.471 32 N HN 0.312 nan 8.380 nan 0.000 0.548 33 V N 0.084 119.792 119.914 -0.343 0.000 2.769 33 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 33 V C -0.171 175.993 176.094 0.116 0.000 1.061 33 V CA -0.939 61.194 62.300 -0.277 0.000 0.931 33 V CB 1.986 33.382 31.823 -0.712 0.000 1.010 33 V HN 0.358 nan 8.190 nan 0.000 0.433 34 A N 3.054 125.911 122.820 0.063 0.000 2.469 34 A HA 0.929 5.249 4.320 -0.000 0.000 0.299 34 A C -2.042 175.462 177.584 -0.133 0.000 1.098 34 A CA -0.588 51.513 52.037 0.106 0.000 0.737 34 A CB 1.392 20.479 19.000 0.144 0.000 1.312 34 A HN 0.776 nan 8.150 nan 0.000 0.414 35 W N -0.292 121.034 121.300 0.043 0.000 2.702 35 W HA 0.678 5.338 4.660 0.000 0.000 0.331 35 W C -1.161 175.330 176.519 -0.048 0.000 1.049 35 W CA 0.032 57.453 57.345 0.128 0.000 1.230 35 W CB 1.584 31.139 29.460 0.159 0.000 1.408 35 W HN 0.626 nan 8.180 nan 0.000 0.492 36 Y N 1.079 121.704 120.300 0.541 0.000 2.524 36 Y HA 0.437 4.987 4.550 0.000 0.000 0.344 36 Y C -0.127 175.979 175.900 0.344 0.000 1.012 36 Y CA -1.287 57.048 58.100 0.391 0.000 1.068 36 Y CB 2.315 40.990 38.460 0.359 0.000 1.249 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.551 122.514 119.800 0.271 0.000 2.310 37 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 37 Q C -1.707 174.283 176.000 -0.015 0.000 1.025 37 Q CA -0.853 54.886 55.803 -0.106 0.000 0.772 37 Q CB 1.906 30.512 28.738 -0.222 0.000 1.253 37 Q HN 0.791 nan 8.270 nan 0.000 0.450 38 Q N 4.125 123.902 119.800 -0.040 0.000 2.381 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.263 38 Q C -1.213 174.768 176.000 -0.031 0.000 1.030 38 Q CA -0.470 55.359 55.803 0.043 0.000 0.772 38 Q CB 1.160 30.027 28.738 0.215 0.000 1.232 38 Q HN 0.512 nan 8.270 nan 0.000 0.476 39 K N 3.711 124.094 120.400 -0.028 0.000 2.154 39 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 39 K C -2.407 174.195 176.600 0.004 0.000 1.008 39 K CA -1.829 54.447 56.287 -0.018 0.000 0.937 39 K CB 0.428 32.924 32.500 -0.008 0.000 1.002 39 K HN 0.425 nan 8.250 nan 0.000 0.469 40 P HA -0.096 nan 4.420 nan 0.000 0.261 40 P C 0.545 177.851 177.300 0.011 0.000 1.183 40 P CA 1.053 64.164 63.100 0.017 0.000 0.761 40 P CB 0.306 32.016 31.700 0.016 0.000 0.785 41 G N 1.783 110.589 108.800 0.011 0.000 2.205 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 41 G C 0.036 174.933 174.900 -0.004 0.000 0.980 41 G CA -0.173 44.929 45.100 0.003 0.000 0.632 41 G HN 0.593 nan 8.290 nan 0.000 0.533 42 Q N 0.143 119.941 119.800 -0.004 0.000 2.359 42 Q HA 0.548 4.888 4.340 -0.000 0.000 0.275 42 Q C -2.743 173.246 176.000 -0.018 0.000 1.082 42 Q CA -2.041 53.755 55.803 -0.010 0.000 0.849 42 Q CB 1.836 30.571 28.738 -0.006 0.000 1.377 42 Q HN 0.166 nan 8.270 nan 0.000 0.452 43 P HA 0.170 nan 4.420 nan 0.000 0.272 43 P C -2.479 174.804 177.300 -0.028 0.000 1.223 43 P CA -1.150 61.922 63.100 -0.047 0.000 0.784 43 P CB -0.419 31.253 31.700 -0.047 0.000 0.923 44 P HA 0.119 nan 4.420 nan 0.000 0.268 44 P C -0.523 176.838 177.300 0.101 0.000 1.205 44 P CA 0.146 63.260 63.100 0.024 0.000 0.771 44 P CB 0.395 32.020 31.700 -0.124 0.000 0.858 45 K N 2.066 122.560 120.400 0.157 0.000 2.292 45 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 45 K C -0.811 175.871 176.600 0.137 0.000 0.940 45 K CA -0.890 55.463 56.287 0.109 0.000 0.811 45 K CB 1.221 33.734 32.500 0.021 0.000 1.120 45 K HN 0.457 nan 8.250 nan 0.000 0.428 46 A N 5.266 128.084 122.820 -0.004 0.000 2.454 46 A HA 0.223 4.543 4.320 -0.000 0.000 0.260 46 A C 0.597 178.155 177.584 -0.044 0.000 1.106 46 A CA -0.288 51.589 52.037 -0.267 0.000 0.780 46 A CB 0.015 18.724 19.000 -0.486 0.000 1.044 46 A HN 0.917 nan 8.150 nan 0.000 0.498 47 L N 2.449 123.696 121.223 0.040 0.000 2.262 47 L HA 0.346 4.686 4.340 -0.000 0.000 0.197 47 L C 0.304 177.336 176.870 0.270 0.000 1.073 47 L CA 0.749 55.653 54.840 0.107 0.000 0.800 47 L CB -0.057 41.979 42.059 -0.038 0.000 0.987 47 L HN 0.587 nan 8.230 nan 0.000 0.470 48 I N -1.079 119.647 120.570 0.261 0.000 2.769 48 I HA 0.267 4.437 4.170 -0.000 0.000 0.298 48 I C -1.265 174.984 176.117 0.220 0.000 1.128 48 I CA -0.880 60.529 61.300 0.182 0.000 1.031 48 I CB 2.511 40.647 38.000 0.227 0.000 1.235 48 I HN -0.024 nan 8.210 nan 0.000 0.423 49 Y N 1.963 122.259 120.300 -0.007 0.000 2.634 49 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 49 Y C 0.656 176.666 175.900 0.183 0.000 1.058 49 Y CA -1.456 56.676 58.100 0.052 0.000 1.081 49 Y CB 1.257 39.631 38.460 -0.143 0.000 1.295 49 Y HN 0.555 nan 8.280 nan 0.000 0.487 50 S N 1.131 117.054 115.700 0.373 0.000 3.549 50 S HA -0.297 4.173 4.470 -0.000 0.000 0.366 50 S C 0.761 175.509 174.600 0.246 0.000 1.012 50 S CA 1.697 60.053 58.200 0.260 0.000 1.141 50 S CB -1.776 61.477 63.200 0.089 0.000 0.910 50 S HN 1.397 nan 8.310 nan 0.000 0.471 51 T N -1.177 113.529 114.554 0.253 0.000 12.788 51 T HA -0.301 4.049 4.350 -0.000 0.000 0.415 51 T C 0.831 175.677 174.700 0.243 0.000 1.469 51 T CA 2.579 64.864 62.100 0.308 0.000 2.411 51 T CB -1.858 67.196 68.868 0.309 0.000 2.796 51 T HN 1.716 nan 8.240 nan 0.000 0.707 52 S N -0.608 115.162 115.700 0.116 0.000 2.817 52 S HA 0.404 4.874 4.470 -0.000 0.000 0.262 52 S C -0.085 174.384 174.600 -0.218 0.000 1.051 52 S CA -0.665 57.508 58.200 -0.045 0.000 1.185 52 S CB 0.298 63.429 63.200 -0.116 0.000 1.152 52 S HN 0.589 nan 8.310 nan 0.000 0.653 53 Y N 2.259 122.337 120.300 -0.371 0.000 2.310 53 Y HA 0.593 5.143 4.550 -0.000 0.000 0.326 53 Y C 0.917 176.519 175.900 -0.497 0.000 1.151 53 Y CA -0.830 56.928 58.100 -0.569 0.000 1.195 53 Y CB 0.795 38.539 38.460 -1.193 0.000 1.210 53 Y HN -0.034 nan 8.280 nan 0.000 0.483 54 R N 2.046 122.478 120.500 -0.113 0.000 2.460 54 R HA 0.319 4.659 4.340 -0.000 0.000 0.303 54 R C -1.238 175.109 176.300 0.079 0.000 0.968 54 R CA -0.917 55.185 56.100 0.003 0.000 0.889 54 R CB 1.020 31.359 30.300 0.065 0.000 1.123 54 R HN 0.597 nan 8.270 nan 0.000 0.455 55 Y N 0.601 121.037 120.300 0.226 0.000 2.426 55 Y HA -0.040 4.510 4.550 0.000 0.000 0.344 55 Y C 1.019 176.993 175.900 0.123 0.000 1.256 55 Y CA 0.323 58.540 58.100 0.195 0.000 1.451 55 Y CB 0.606 39.137 38.460 0.117 0.000 1.342 55 Y HN 0.558 nan 8.280 nan 0.000 0.600 56 S N 0.391 116.259 115.700 0.280 0.000 2.563 56 S HA 0.322 4.792 4.470 -0.000 0.000 0.284 56 S C 1.154 175.840 174.600 0.144 0.000 1.331 56 S CA -0.081 58.221 58.200 0.170 0.000 1.047 56 S CB 0.307 63.585 63.200 0.130 0.000 0.859 56 S HN 1.293 nan 8.310 nan 0.000 0.514 57 G N 0.384 109.252 108.800 0.113 0.000 2.143 57 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 57 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 57 G C -0.083 174.884 174.900 0.111 0.000 0.991 57 G CA 0.037 45.195 45.100 0.097 0.000 0.689 57 G HN 0.901 nan 8.290 nan 0.000 0.522 58 V N 1.652 121.648 119.914 0.136 0.000 2.370 58 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 58 V C -1.458 174.761 176.094 0.208 0.000 1.023 58 V CA -1.653 60.738 62.300 0.152 0.000 0.857 58 V CB 1.615 33.517 31.823 0.131 0.000 0.985 58 V HN 0.140 nan 8.190 nan 0.000 0.443 59 P HA 0.100 nan 4.420 nan 0.000 0.266 59 P C 0.084 177.529 177.300 0.242 0.000 1.195 59 P CA -0.167 63.083 63.100 0.249 0.000 0.768 59 P CB 0.452 32.311 31.700 0.266 0.000 0.838 60 D N 2.003 122.467 120.400 0.107 0.000 2.352 60 D HA -0.101 4.539 4.640 -0.000 0.000 0.232 60 D C 1.183 177.478 176.300 -0.009 0.000 1.055 60 D CA 0.275 54.312 54.000 0.062 0.000 0.891 60 D CB -0.518 40.297 40.800 0.025 0.000 0.897 60 D HN 0.451 nan 8.370 nan 0.000 0.529 61 R N -0.322 120.127 120.500 -0.086 0.000 2.323 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.198 61 R C -0.400 175.671 176.300 -0.381 0.000 0.988 61 R CA 0.009 55.959 56.100 -0.250 0.000 1.041 61 R CB -0.421 29.680 30.300 -0.331 0.000 0.926 61 R HN -0.024 nan 8.270 nan 0.000 0.476 62 F N 1.927 121.854 119.950 -0.039 0.000 2.385 62 F HA 0.331 4.858 4.527 0.000 0.000 0.360 62 F C 0.087 175.840 175.800 -0.078 0.000 1.122 62 F CA -0.501 57.462 58.000 -0.063 0.000 1.090 62 F CB 1.862 40.857 39.000 -0.008 0.000 1.150 62 F HN -0.025 nan 8.300 nan 0.000 0.472 63 T N -0.059 114.515 114.554 0.033 0.000 2.900 63 T HA 0.845 5.195 4.350 -0.000 0.000 0.295 63 T C -0.287 174.365 174.700 -0.079 0.000 1.044 63 T CA -1.029 61.058 62.100 -0.021 0.000 0.995 63 T CB 1.842 70.679 68.868 -0.051 0.000 1.072 63 T HN 0.743 nan 8.240 nan 0.000 0.473 64 G N 0.593 109.368 108.800 -0.042 0.000 2.448 64 G HA2 0.695 4.655 3.960 -0.000 0.000 0.324 64 G HA3 0.695 4.655 3.960 -0.000 0.000 0.324 64 G C -0.639 174.291 174.900 0.050 0.000 1.203 64 G CA -0.654 44.444 45.100 -0.003 0.000 0.954 64 G HN 1.287 nan 8.290 nan 0.000 0.480 65 S N -0.559 115.201 115.700 0.100 0.000 2.705 65 S HA 0.971 5.441 4.470 -0.000 0.000 0.280 65 S C 0.035 174.692 174.600 0.095 0.000 1.174 65 S CA 0.022 58.264 58.200 0.069 0.000 0.823 65 S CB 1.684 64.883 63.200 -0.002 0.000 1.162 65 S HN 2.577 nan 8.310 nan 0.000 0.487 66 G N -0.108 108.674 108.800 -0.031 0.000 2.353 66 G HA2 0.458 4.418 3.960 -0.000 0.000 0.615 66 G HA3 0.458 4.418 3.960 -0.000 0.000 0.615 66 G C -0.841 173.868 174.900 -0.319 0.000 1.280 66 G CA -0.158 44.796 45.100 -0.243 0.000 1.000 66 G HN 2.316 nan 8.290 nan 0.000 0.516 67 S N -1.565 113.757 115.700 -0.631 0.000 2.604 67 S HA 0.758 5.228 4.470 -0.000 0.000 0.296 67 S C 0.891 175.263 174.600 -0.381 0.000 1.097 67 S CA 0.732 58.719 58.200 -0.354 0.000 0.883 67 S CB 1.134 64.244 63.200 -0.150 0.000 1.081 67 S HN 3.016 nan 8.310 nan 0.000 0.448 68 G N 2.596 111.349 108.800 -0.078 0.000 5.306 68 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.318 68 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.318 68 G C 0.956 175.949 174.900 0.155 0.000 1.413 68 G CA 1.463 46.585 45.100 0.036 0.000 0.981 68 G HN 2.188 nan 8.290 nan 0.000 0.788 69 T N -2.856 111.695 114.554 -0.004 0.000 2.969 69 T HA 0.397 4.747 4.350 -0.000 0.000 0.258 69 T C 0.053 174.809 174.700 0.093 0.000 0.962 69 T CA 0.967 63.156 62.100 0.148 0.000 0.903 69 T CB 0.848 69.759 68.868 0.072 0.000 1.177 69 T HN 0.413 nan 8.240 nan 0.000 0.511 70 D N 1.087 121.321 120.400 -0.276 0.000 2.344 70 D HA 0.562 5.202 4.640 -0.000 0.000 0.239 70 D C -1.338 174.655 176.300 -0.512 0.000 1.064 70 D CA -0.245 53.636 54.000 -0.198 0.000 0.829 70 D CB 1.388 42.109 40.800 -0.132 0.000 1.129 70 D HN 0.272 nan 8.370 nan 0.000 0.506 71 F N 0.213 120.248 119.950 0.141 0.000 2.577 71 F HA 0.475 5.002 4.527 0.000 0.000 0.318 71 F C 0.524 176.517 175.800 0.323 0.000 1.065 71 F CA -0.616 57.528 58.000 0.239 0.000 0.929 71 F CB 2.435 41.599 39.000 0.272 0.000 1.237 71 F HN -0.084 nan 8.300 nan 0.000 0.468 72 T N 2.702 117.525 114.554 0.447 0.000 2.933 72 T HA 0.524 4.874 4.350 -0.000 0.000 0.305 72 T C -1.836 172.789 174.700 -0.125 0.000 1.092 72 T CA -0.516 61.690 62.100 0.176 0.000 1.008 72 T CB 1.984 70.882 68.868 0.050 0.000 1.102 72 T HN 0.476 nan 8.240 nan 0.000 0.469 73 L N 2.786 123.678 121.223 -0.551 0.000 2.319 73 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 73 L C -0.380 176.230 176.870 -0.434 0.000 1.005 73 L CA 0.120 54.468 54.840 -0.820 0.000 0.828 73 L CB 1.407 42.484 42.059 -1.637 0.000 1.227 73 L HN 0.619 nan 8.230 nan 0.000 0.415 74 T N 6.362 120.749 114.554 -0.278 0.000 2.837 74 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 74 T C -0.154 174.421 174.700 -0.208 0.000 0.984 74 T CA -0.023 61.954 62.100 -0.206 0.000 1.049 74 T CB 0.765 69.547 68.868 -0.144 0.000 0.947 74 T HN 0.439 nan 8.240 nan 0.000 0.472 75 I N 2.527 122.955 120.570 -0.235 0.000 2.410 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 75 I C 0.200 176.161 176.117 -0.260 0.000 1.009 75 I CA -0.565 60.547 61.300 -0.314 0.000 1.111 75 I CB 1.679 39.468 38.000 -0.352 0.000 1.262 75 I HN 0.508 nan 8.210 nan 0.000 0.443 76 S N 4.619 120.161 115.700 -0.263 0.000 2.617 76 S HA 0.270 4.740 4.470 -0.000 0.000 0.283 76 S C 0.644 175.130 174.600 -0.190 0.000 1.189 76 S CA -0.622 57.466 58.200 -0.187 0.000 1.036 76 S CB 1.075 64.187 63.200 -0.148 0.000 1.014 76 S HN 0.878 nan 8.310 nan 0.000 0.522 77 N N 0.697 119.316 118.700 -0.134 0.000 2.714 77 N HA -0.176 4.564 4.740 -0.000 0.000 0.252 77 N C -0.588 174.844 175.510 -0.129 0.000 1.014 77 N CA -0.313 52.669 53.050 -0.113 0.000 0.735 77 N CB -0.875 37.550 38.487 -0.102 0.000 0.924 77 N HN 0.404 nan 8.380 nan 0.000 0.540 78 V N 1.421 121.257 119.914 -0.131 0.000 2.678 78 V HA -0.109 4.011 4.120 -0.000 0.000 0.304 78 V C 0.931 176.978 176.094 -0.078 0.000 1.086 78 V CA 0.711 62.940 62.300 -0.118 0.000 1.246 78 V CB 0.319 32.091 31.823 -0.085 0.000 0.861 78 V HN 0.379 nan 8.190 nan 0.000 0.491 79 N N 2.642 121.305 118.700 -0.061 0.000 2.404 79 N HA 0.244 4.984 4.740 -0.000 0.000 0.297 79 N C 1.191 176.698 175.510 -0.005 0.000 1.163 79 N CA 0.159 53.190 53.050 -0.031 0.000 0.864 79 N CB 1.939 40.413 38.487 -0.021 0.000 1.247 79 N HN 0.723 nan 8.380 nan 0.000 0.510 80 S N 0.379 116.071 115.700 -0.013 0.000 2.399 80 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 80 S C 0.984 175.591 174.600 0.013 0.000 1.022 80 S CA 0.911 59.101 58.200 -0.015 0.000 0.983 80 S CB -0.187 62.988 63.200 -0.041 0.000 0.803 80 S HN 0.567 nan 8.310 nan 0.000 0.480 81 E N 1.635 121.853 120.200 0.031 0.000 2.463 81 E HA -0.085 4.265 4.350 -0.000 0.000 0.201 81 E C 0.479 177.146 176.600 0.111 0.000 1.045 81 E CA 0.717 57.151 56.400 0.057 0.000 0.872 81 E CB -0.494 29.244 29.700 0.063 0.000 0.797 81 E HN 0.601 nan 8.360 nan 0.000 0.538 82 D N 0.782 121.264 120.400 0.136 0.000 2.340 82 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 82 D C 0.718 177.179 176.300 0.267 0.000 1.039 82 D CA -0.077 54.077 54.000 0.257 0.000 0.866 82 D CB -0.130 40.802 40.800 0.220 0.000 0.913 82 D HN 0.158 nan 8.370 nan 0.000 0.523 83 L N 0.698 122.009 121.223 0.147 0.000 2.534 83 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 83 L C -0.211 176.715 176.870 0.094 0.000 1.178 83 L CA 0.182 55.096 54.840 0.124 0.000 0.907 83 L CB 0.066 42.154 42.059 0.047 0.000 1.164 83 L HN -0.003 nan 8.230 nan 0.000 0.482 84 A N 3.498 126.377 122.820 0.099 0.000 2.415 84 A HA 0.539 4.859 4.320 -0.000 0.000 0.294 84 A C -1.427 176.103 177.584 -0.091 0.000 1.019 84 A CA -0.658 51.339 52.037 -0.067 0.000 0.603 84 A CB 0.190 19.026 19.000 -0.274 0.000 1.382 84 A HN 0.703 nan 8.150 nan 0.000 0.483 85 E N -0.096 119.984 120.200 -0.200 0.000 2.197 85 E HA 0.644 4.994 4.350 -0.000 0.000 0.281 85 E C -1.854 174.457 176.600 -0.481 0.000 0.995 85 E CA 0.013 56.263 56.400 -0.251 0.000 0.808 85 E CB 0.589 30.158 29.700 -0.218 0.000 1.093 85 E HN 0.400 nan 8.360 nan 0.000 0.394 86 Y N 3.680 123.839 120.300 -0.235 0.000 2.352 86 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 86 Y C -0.699 175.108 175.900 -0.154 0.000 0.992 86 Y CA -0.672 57.413 58.100 -0.026 0.000 1.100 86 Y CB 1.075 39.628 38.460 0.155 0.000 1.192 86 Y HN 0.398 nan 8.280 nan 0.000 0.458 87 F N 2.202 122.457 119.950 0.508 0.000 2.507 87 F HA 0.531 5.058 4.527 -0.000 0.000 0.325 87 F C 0.045 176.021 175.800 0.293 0.000 1.116 87 F CA -1.262 56.965 58.000 0.379 0.000 0.930 87 F CB 1.053 40.230 39.000 0.295 0.000 1.146 87 F HN 0.544 nan 8.300 nan 0.000 0.447 88 c N 1.903 120.512 118.600 0.015 0.000 2.382 88 c HA 0.806 5.376 4.570 -0.000 0.000 0.363 88 c C -0.446 173.520 174.090 -0.206 0.000 1.213 88 c CA -0.438 55.469 56.329 -0.704 0.000 2.363 88 c CB 1.330 43.073 42.510 -1.279 0.000 2.397 88 c HN 0.926 nan 8.230 nan 0.000 0.573 89 Q N 1.223 120.831 119.800 -0.320 0.000 2.340 89 Q HA 0.374 4.714 4.340 -0.000 0.000 0.276 89 Q C -1.744 174.095 176.000 -0.268 0.000 1.048 89 Q CA -0.181 55.446 55.803 -0.294 0.000 0.832 89 Q CB 2.142 30.718 28.738 -0.269 0.000 1.373 89 Q HN 0.953 nan 8.270 nan 0.000 0.409 90 Q N 3.154 122.791 119.800 -0.271 0.000 2.312 90 Q HA 0.233 4.573 4.340 -0.000 0.000 0.263 90 Q C -1.556 174.385 176.000 -0.098 0.000 0.995 90 Q CA -0.333 55.315 55.803 -0.259 0.000 0.853 90 Q CB 1.074 29.643 28.738 -0.281 0.000 1.300 90 Q HN 0.843 nan 8.270 nan 0.000 0.448 91 Y N 2.232 122.443 120.300 -0.148 0.000 2.742 91 Y HA 0.373 4.923 4.550 -0.000 0.000 0.248 91 Y C 0.510 176.338 175.900 -0.121 0.000 1.132 91 Y CA -0.693 57.355 58.100 -0.086 0.000 1.142 91 Y CB -0.307 38.134 38.460 -0.031 0.000 1.222 91 Y HN 0.587 nan 8.280 nan 0.000 0.575 92 N N 1.514 120.008 118.700 -0.344 0.000 2.051 92 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 92 N C 0.216 175.587 175.510 -0.231 0.000 1.049 92 N CA 1.582 54.456 53.050 -0.293 0.000 0.845 92 N CB 0.233 38.576 38.487 -0.241 0.000 1.031 92 N HN 0.295 nan 8.380 nan 0.000 0.425 93 I N 0.359 120.824 120.570 -0.175 0.000 2.603 93 I HA 0.191 4.361 4.170 -0.000 0.000 0.300 93 I C -0.722 175.360 176.117 -0.059 0.000 1.017 93 I CA -0.727 60.478 61.300 -0.159 0.000 1.098 93 I CB 1.099 39.051 38.000 -0.081 0.000 1.279 93 I HN 0.042 nan 8.210 nan 0.000 0.437 94 Y N 4.637 124.928 120.300 -0.015 0.000 2.304 94 Y HA 0.343 4.893 4.550 0.000 0.000 0.327 94 Y C -1.578 174.312 175.900 -0.017 0.000 1.209 94 Y CA -2.500 55.592 58.100 -0.014 0.000 1.299 94 Y CB -0.173 38.284 38.460 -0.005 0.000 1.249 94 Y HN 0.331 nan 8.280 nan 0.000 0.519 95 P HA 0.181 nan 4.420 nan 0.000 0.277 95 P C -0.702 176.680 177.300 0.136 0.000 1.240 95 P CA -0.375 62.807 63.100 0.137 0.000 0.798 95 P CB 1.215 32.938 31.700 0.039 0.000 0.979 96 V N 2.282 122.275 119.914 0.132 0.000 2.673 96 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 96 V C 0.990 177.030 176.094 -0.090 0.000 1.046 96 V CA 0.783 63.097 62.300 0.024 0.000 1.126 96 V CB 0.245 32.057 31.823 -0.019 0.000 0.934 96 V HN 0.906 nan 8.190 nan 0.000 0.487 97 T N 2.355 116.796 114.554 -0.188 0.000 2.900 97 T HA 0.741 5.091 4.350 -0.000 0.000 0.295 97 T C -0.990 173.531 174.700 -0.298 0.000 1.044 97 T CA -0.608 61.407 62.100 -0.141 0.000 0.995 97 T CB 1.452 70.294 68.868 -0.044 0.000 1.072 97 T HN 0.153 nan 8.240 nan 0.000 0.473 98 F N 0.470 120.395 119.950 -0.043 0.000 2.507 98 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 98 F C 1.258 177.066 175.800 0.013 0.000 1.068 98 F CA -0.599 57.381 58.000 -0.033 0.000 0.965 98 F CB 1.679 40.623 39.000 -0.094 0.000 1.192 98 F HN 0.996 nan 8.300 nan 0.000 0.476 99 G N 0.161 109.100 108.800 0.232 0.000 2.599 99 G HA2 0.366 4.326 3.960 -0.000 0.000 0.264 99 G HA3 0.366 4.326 3.960 -0.000 0.000 0.264 99 G C 0.987 176.048 174.900 0.268 0.000 1.200 99 G CA -0.245 44.962 45.100 0.177 0.000 0.896 99 G HN 0.935 nan 8.290 nan 0.000 0.536 100 G N -1.108 107.796 108.800 0.174 0.000 2.509 100 G HA2 0.438 4.398 3.960 -0.000 0.000 0.218 100 G HA3 0.438 4.398 3.960 -0.000 0.000 0.218 100 G C 1.004 176.001 174.900 0.162 0.000 1.124 100 G CA 1.031 46.225 45.100 0.157 0.000 0.776 100 G HN 2.005 nan 8.290 nan 0.000 0.547 101 G N -2.398 106.463 108.800 0.102 0.000 2.617 101 G HA2 0.238 4.198 3.960 -0.000 0.000 0.686 101 G HA3 0.238 4.198 3.960 -0.000 0.000 0.686 101 G C -0.702 174.106 174.900 -0.154 0.000 1.214 101 G CA -0.370 44.598 45.100 -0.220 0.000 0.796 101 G HN 0.607 nan 8.290 nan 0.000 0.654 102 T N 1.061 115.518 114.554 -0.162 0.000 2.881 102 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 102 T C -0.032 174.688 174.700 0.034 0.000 1.000 102 T CA -0.611 61.474 62.100 -0.023 0.000 0.978 102 T CB 1.765 70.692 68.868 0.099 0.000 0.997 102 T HN 0.719 nan 8.240 nan 0.000 0.443 103 K N 3.338 123.789 120.400 0.086 0.000 2.253 103 K HA 0.506 4.826 4.320 -0.000 0.000 0.277 103 K C -0.820 175.939 176.600 0.266 0.000 1.053 103 K CA -0.780 55.636 56.287 0.214 0.000 0.892 103 K CB 0.468 33.208 32.500 0.399 0.000 1.102 103 K HN 0.314 nan 8.250 nan 0.000 0.469 104 L N 4.486 125.870 121.223 0.268 0.000 2.265 104 L HA 0.297 4.637 4.340 -0.000 0.000 0.288 104 L C -0.945 176.038 176.870 0.187 0.000 1.058 104 L CA 0.376 55.357 54.840 0.234 0.000 0.809 104 L CB 0.957 43.200 42.059 0.306 0.000 1.179 104 L HN 0.670 nan 8.230 nan 0.000 0.429 105 E N 5.374 125.667 120.200 0.155 0.000 2.183 105 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 105 E C -0.972 175.686 176.600 0.097 0.000 0.919 105 E CA -0.801 55.678 56.400 0.131 0.000 0.781 105 E CB 2.065 31.851 29.700 0.143 0.000 1.140 105 E HN 0.408 nan 8.360 nan 0.000 0.402 106 I N 2.761 123.367 120.570 0.061 0.000 2.315 106 I HA 0.206 4.375 4.170 -0.000 0.000 0.291 106 I C 0.221 176.329 176.117 -0.016 0.000 1.006 106 I CA -0.463 60.838 61.300 0.002 0.000 1.265 106 I CB 0.801 38.767 38.000 -0.057 0.000 1.387 106 I HN 0.355 nan 8.210 nan 0.000 0.475 107 K N 6.962 127.359 120.400 -0.005 0.000 2.276 107 K HA 0.435 4.755 4.320 -0.000 0.000 0.283 107 K C 0.142 176.624 176.600 -0.195 0.000 1.044 107 K CA -0.417 55.869 56.287 -0.002 0.000 0.944 107 K CB 1.585 34.129 32.500 0.074 0.000 1.012 107 K HN 0.646 nan 8.250 nan 0.000 0.472 108 R N 0.174 120.394 120.500 -0.466 0.000 2.846 108 R HA 0.340 4.680 4.340 -0.000 0.000 0.263 108 R C -0.892 175.279 176.300 -0.214 0.000 1.080 108 R CA -0.763 55.089 56.100 -0.413 0.000 0.961 108 R CB 0.857 30.811 30.300 -0.577 0.000 1.231 108 R HN 0.602 nan 8.270 nan 0.000 0.465 109 T N -0.382 114.123 114.554 -0.083 0.000 2.898 109 T HA 0.276 4.626 4.350 -0.000 0.000 0.301 109 T C 0.928 175.753 174.700 0.208 0.000 1.049 109 T CA -0.491 61.649 62.100 0.067 0.000 1.095 109 T CB 0.722 69.615 68.868 0.042 0.000 0.976 109 T HN 0.502 nan 8.240 nan 0.000 0.539 110 V N -0.122 119.954 119.914 0.270 0.000 2.843 110 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 110 V C 0.513 176.762 176.094 0.258 0.000 1.120 110 V CA -0.348 62.143 62.300 0.319 0.000 1.254 110 V CB -1.416 30.535 31.823 0.214 0.000 0.901 110 V HN 1.367 nan 8.190 nan 0.000 0.503 111 A N 3.523 126.528 122.820 0.308 0.000 2.408 111 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 111 A C -0.042 177.626 177.584 0.139 0.000 1.040 111 A CA -0.208 51.947 52.037 0.196 0.000 0.707 111 A CB 1.311 20.418 19.000 0.177 0.000 1.235 111 A HN 2.063 nan 8.150 nan 0.000 0.418 112 A N 3.952 126.807 122.820 0.058 0.000 2.388 112 A HA 0.726 5.046 4.320 -0.000 0.000 0.257 112 A C -2.276 175.257 177.584 -0.085 0.000 1.095 112 A CA -1.273 50.725 52.037 -0.065 0.000 0.791 112 A CB -0.325 18.663 19.000 -0.020 0.000 1.029 112 A HN 0.582 nan 8.150 nan 0.000 0.489 113 P HA 0.185 nan 4.420 nan 0.000 0.275 113 P C -0.332 176.906 177.300 -0.103 0.000 1.228 113 P CA -0.136 62.900 63.100 -0.108 0.000 0.786 113 P CB 0.920 32.396 31.700 -0.373 0.000 0.927 114 S N 0.828 116.503 115.700 -0.042 0.000 2.499 114 S HA 0.344 4.814 4.470 -0.000 0.000 0.279 114 S C -0.109 174.273 174.600 -0.362 0.000 1.219 114 S CA -0.530 57.549 58.200 -0.202 0.000 1.062 114 S CB 0.247 63.405 63.200 -0.071 0.000 0.978 114 S HN 0.159 nan 8.310 nan 0.000 0.489 115 V N 5.406 124.976 119.914 -0.574 0.000 2.435 115 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 115 V C -0.857 174.802 176.094 -0.725 0.000 1.030 115 V CA -0.530 61.495 62.300 -0.459 0.000 0.881 115 V CB 0.586 32.237 31.823 -0.287 0.000 0.983 115 V HN 0.752 nan 8.190 nan 0.000 0.445 116 F N 4.235 124.163 119.950 -0.037 0.000 2.576 116 F HA 0.715 5.242 4.527 -0.000 0.000 0.313 116 F C -0.272 175.439 175.800 -0.148 0.000 1.078 116 F CA -0.745 57.176 58.000 -0.133 0.000 0.921 116 F CB 2.090 40.996 39.000 -0.156 0.000 1.232 116 F HN 0.330 nan 8.300 nan 0.000 0.459 117 I N 1.933 122.435 120.570 -0.114 0.000 2.608 117 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 117 I C -1.830 174.102 176.117 -0.308 0.000 1.049 117 I CA -0.700 60.595 61.300 -0.008 0.000 1.063 117 I CB 1.585 39.689 38.000 0.173 0.000 1.248 117 I HN 0.461 nan 8.210 nan 0.000 0.424 118 F N 7.126 127.150 119.950 0.124 0.000 2.507 118 F HA 0.561 5.088 4.527 -0.000 0.000 0.328 118 F C -2.307 173.412 175.800 -0.135 0.000 1.136 118 F CA -2.247 55.734 58.000 -0.032 0.000 0.930 118 F CB 1.213 40.210 39.000 -0.005 0.000 1.166 118 F HN 0.233 nan 8.300 nan 0.000 0.436 119 P HA 0.149 nan 4.420 nan 0.000 0.272 119 P C -2.520 174.676 177.300 -0.174 0.000 1.240 119 P CA -1.170 61.679 63.100 -0.420 0.000 0.791 119 P CB -0.103 31.163 31.700 -0.725 0.000 0.978 120 P HA -0.001 nan 4.420 nan 0.000 0.267 120 P C -0.020 177.184 177.300 -0.161 0.000 1.205 120 P CA 0.214 63.165 63.100 -0.248 0.000 0.765 120 P CB 0.142 31.555 31.700 -0.478 0.000 0.828 121 S N 2.288 117.922 115.700 -0.109 0.000 2.576 121 S HA 0.184 4.654 4.470 -0.000 0.000 0.272 121 S C 1.561 176.122 174.600 -0.065 0.000 1.352 121 S CA 0.069 58.226 58.200 -0.072 0.000 1.021 121 S CB 0.472 63.636 63.200 -0.060 0.000 0.887 121 S HN 0.521 nan 8.310 nan 0.000 0.542 122 A N 1.673 124.471 122.820 -0.037 0.000 1.969 122 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 122 A C 2.113 179.682 177.584 -0.026 0.000 1.169 122 A CA 1.329 53.353 52.037 -0.022 0.000 0.635 122 A CB -0.893 18.104 19.000 -0.005 0.000 0.810 122 A HN 0.976 nan 8.150 nan 0.000 0.445 123 E N -0.378 119.803 120.200 -0.031 0.000 2.150 123 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 123 E C 2.078 178.656 176.600 -0.037 0.000 0.985 123 E CA 1.175 57.558 56.400 -0.029 0.000 0.814 123 E CB -0.321 29.361 29.700 -0.030 0.000 0.752 123 E HN 0.825 nan 8.360 nan 0.000 0.466 124 Q N 1.083 120.852 119.800 -0.052 0.000 2.083 124 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 124 Q C 2.345 178.310 176.000 -0.059 0.000 0.969 124 Q CA 0.668 56.434 55.803 -0.062 0.000 0.838 124 Q CB 0.043 28.729 28.738 -0.086 0.000 0.900 124 Q HN 0.309 nan 8.270 nan 0.000 0.436 125 L N 0.321 121.507 121.223 -0.061 0.000 2.079 125 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 125 L C 2.410 179.270 176.870 -0.016 0.000 1.081 125 L CA 1.065 55.880 54.840 -0.041 0.000 0.752 125 L CB -0.495 41.552 42.059 -0.021 0.000 0.896 125 L HN 0.245 nan 8.230 nan 0.000 0.433 126 A N -0.545 122.266 122.820 -0.015 0.000 2.168 126 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 126 A C 2.411 179.988 177.584 -0.011 0.000 1.152 126 A CA 1.377 53.410 52.037 -0.008 0.000 0.716 126 A CB -0.410 18.586 19.000 -0.007 0.000 0.794 126 A HN 0.500 nan 8.150 nan 0.000 0.465 127 S N -2.409 113.280 115.700 -0.019 0.000 2.528 127 S HA 0.380 4.850 4.470 -0.000 0.000 0.219 127 S C 1.431 176.021 174.600 -0.017 0.000 0.985 127 S CA 1.189 59.377 58.200 -0.019 0.000 0.914 127 S CB 0.043 63.227 63.200 -0.027 0.000 0.776 127 S HN 1.722 nan 8.310 nan 0.000 0.526 128 G N 0.550 109.341 108.800 -0.015 0.000 2.231 128 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.206 128 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.206 128 G C 0.263 175.155 174.900 -0.013 0.000 0.996 128 G CA 0.253 45.348 45.100 -0.009 0.000 0.645 128 G HN 1.318 nan 8.290 nan 0.000 0.498 129 T N -1.886 112.649 114.554 -0.032 0.000 2.930 129 T HA 0.923 5.273 4.350 -0.000 0.000 0.290 129 T C -0.418 174.226 174.700 -0.093 0.000 1.052 129 T CA 0.342 62.413 62.100 -0.047 0.000 1.017 129 T CB 2.375 71.216 68.868 -0.046 0.000 1.137 129 T HN 1.900 nan 8.240 nan 0.000 0.511 130 A N 1.273 124.014 122.820 -0.131 0.000 2.402 130 A HA 0.686 5.006 4.320 -0.000 0.000 0.291 130 A C -0.456 176.977 177.584 -0.251 0.000 1.051 130 A CA -0.790 51.090 52.037 -0.262 0.000 0.716 130 A CB 1.511 20.240 19.000 -0.452 0.000 1.223 130 A HN 0.780 nan 8.150 nan 0.000 0.425 131 S N 1.191 116.750 115.700 -0.236 0.000 2.530 131 S HA 0.536 5.006 4.470 -0.000 0.000 0.322 131 S C -0.275 174.227 174.600 -0.163 0.000 1.085 131 S CA -0.471 57.623 58.200 -0.177 0.000 1.096 131 S CB 1.289 64.422 63.200 -0.112 0.000 0.988 131 S HN 0.664 nan 8.310 nan 0.000 0.466 132 V N 4.046 123.860 119.914 -0.166 0.000 2.407 132 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 132 V C -0.085 176.094 176.094 0.141 0.000 1.037 132 V CA -0.639 61.655 62.300 -0.010 0.000 0.900 132 V CB 1.275 33.084 31.823 -0.024 0.000 0.983 132 V HN 0.620 nan 8.190 nan 0.000 0.459 133 V N 4.117 124.242 119.914 0.352 0.000 2.459 133 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 133 V C -0.171 176.297 176.094 0.622 0.000 1.029 133 V CA -0.458 62.106 62.300 0.439 0.000 0.874 133 V CB 1.830 33.804 31.823 0.252 0.000 0.985 133 V HN 1.028 nan 8.190 nan 0.000 0.438 134 c N 6.946 125.896 118.600 0.584 0.000 2.345 134 c HA 0.795 5.365 4.570 -0.000 0.000 0.323 134 c C -0.569 173.698 174.090 0.295 0.000 1.276 134 c CA -0.625 55.910 56.329 0.344 0.000 1.543 134 c CB 0.433 42.952 42.510 0.014 0.000 2.211 134 c HN 0.827 nan 8.230 nan 0.000 0.493 135 L N 7.161 128.577 121.223 0.322 0.000 2.325 135 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 135 L C -1.324 175.707 176.870 0.269 0.000 1.004 135 L CA -0.127 54.920 54.840 0.344 0.000 0.823 135 L CB 1.238 43.594 42.059 0.494 0.000 1.236 135 L HN 0.550 nan 8.230 nan 0.000 0.415 136 L N 5.673 127.018 121.223 0.203 0.000 2.265 136 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 136 L C 0.074 177.156 176.870 0.353 0.000 1.033 136 L CA 0.126 55.038 54.840 0.121 0.000 0.814 136 L CB 0.938 42.907 42.059 -0.149 0.000 1.203 136 L HN 0.660 nan 8.230 nan 0.000 0.423 137 N N 3.143 122.052 118.700 0.349 0.000 2.372 137 N HA 0.236 4.976 4.740 -0.000 0.000 0.291 137 N C -0.670 175.046 175.510 0.344 0.000 1.024 137 N CA -0.493 52.782 53.050 0.376 0.000 0.873 137 N CB 0.881 39.618 38.487 0.417 0.000 1.206 137 N HN 0.535 nan 8.380 nan 0.000 0.486 138 N N 1.988 120.841 118.700 0.255 0.000 2.696 138 N HA -0.210 4.529 4.740 -0.000 0.000 0.256 138 N C -1.229 174.392 175.510 0.185 0.000 1.031 138 N CA 0.987 54.120 53.050 0.139 0.000 0.730 138 N CB -1.486 37.069 38.487 0.114 0.000 0.894 138 N HN 0.441 nan 8.380 nan 0.000 0.544 139 F N -1.487 118.524 119.950 0.102 0.000 2.594 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.335 139 F C -0.314 175.675 175.800 0.316 0.000 1.058 139 F CA -1.464 56.570 58.000 0.056 0.000 0.981 139 F CB 1.274 40.131 39.000 -0.238 0.000 1.289 139 F HN 0.036 nan 8.300 nan 0.000 0.490 140 Y N 1.633 122.138 120.300 0.340 0.000 2.480 140 Y HA 0.524 5.074 4.550 0.000 0.000 0.329 140 Y C -2.912 173.290 175.900 0.503 0.000 1.127 140 Y CA -2.160 56.164 58.100 0.373 0.000 1.037 140 Y CB 2.461 41.044 38.460 0.205 0.000 1.320 140 Y HN 0.502 nan 8.280 nan 0.000 0.446 141 P HA 0.224 nan 4.420 nan 0.000 0.307 141 P C 0.090 177.292 177.300 -0.164 0.000 1.306 141 P CA -0.026 62.603 63.100 -0.785 0.000 0.742 141 P CB 1.023 32.292 31.700 -0.718 0.000 1.349 142 R N -0.624 119.579 120.500 -0.495 0.000 2.090 142 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 142 R C 0.124 176.363 176.300 -0.102 0.000 1.110 142 R CA 0.963 56.680 56.100 -0.637 0.000 0.973 142 R CB -0.324 29.352 30.300 -1.040 0.000 0.869 142 R HN 0.438 nan 8.270 nan 0.000 0.440 143 E N 0.200 120.312 120.200 -0.148 0.000 2.415 143 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 143 E C -1.060 175.496 176.600 -0.075 0.000 0.995 143 E CA 0.580 56.914 56.400 -0.110 0.000 0.915 143 E CB 1.442 31.047 29.700 -0.159 0.000 0.951 143 E HN 0.379 nan 8.360 nan 0.000 0.449 144 A N 1.828 124.616 122.820 -0.054 0.000 2.532 144 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 144 A C -1.148 176.388 177.584 -0.080 0.000 1.058 144 A CA -0.395 51.593 52.037 -0.081 0.000 0.729 144 A CB 1.189 20.097 19.000 -0.153 0.000 1.285 144 A HN 0.589 nan 8.150 nan 0.000 0.396 145 A N 1.427 124.194 122.820 -0.088 0.000 2.274 145 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 145 A C -0.515 177.012 177.584 -0.095 0.000 1.226 145 A CA -0.382 51.612 52.037 -0.072 0.000 0.853 145 A CB 0.567 19.528 19.000 -0.064 0.000 1.146 145 A HN 1.472 nan 8.150 nan 0.000 0.518 146 V N 4.333 124.199 119.914 -0.081 0.000 2.407 146 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 146 V C -0.358 175.667 176.094 -0.115 0.000 1.018 146 V CA -0.416 61.802 62.300 -0.135 0.000 0.842 146 V CB 1.243 32.995 31.823 -0.119 0.000 0.996 146 V HN 0.974 nan 8.190 nan 0.000 0.426 147 Q N 3.290 122.989 119.800 -0.167 0.000 2.337 147 Q HA 0.448 4.788 4.340 -0.000 0.000 0.266 147 Q C -1.508 174.400 176.000 -0.153 0.000 1.023 147 Q CA -0.543 55.212 55.803 -0.079 0.000 0.829 147 Q CB 2.954 31.668 28.738 -0.040 0.000 1.306 147 Q HN 0.693 nan 8.270 nan 0.000 0.449 148 W N 1.795 123.101 121.300 0.011 0.000 2.469 148 W HA 0.409 5.069 4.660 0.000 0.000 0.320 148 W C -0.087 176.422 176.519 -0.017 0.000 1.086 148 W CA -0.367 56.990 57.345 0.020 0.000 1.211 148 W CB 1.295 30.787 29.460 0.053 0.000 1.298 148 W HN 0.271 nan 8.180 nan 0.000 0.525 149 K N 1.867 122.389 120.400 0.202 0.000 2.397 149 K HA 0.607 4.927 4.320 -0.000 0.000 0.253 149 K C -1.401 175.183 176.600 -0.026 0.000 0.932 149 K CA -0.840 55.477 56.287 0.050 0.000 0.795 149 K CB 2.321 34.809 32.500 -0.020 0.000 1.159 149 K HN 0.149 nan 8.250 nan 0.000 0.424 150 V N 3.644 123.459 119.914 -0.165 0.000 2.350 150 V HA 0.162 4.282 4.120 -0.000 0.000 0.285 150 V C -0.428 175.387 176.094 -0.466 0.000 1.014 150 V CA -0.579 61.459 62.300 -0.436 0.000 0.831 150 V CB 1.267 32.783 31.823 -0.511 0.000 1.000 150 V HN 0.899 nan 8.190 nan 0.000 0.433 151 D N 4.329 124.475 120.400 -0.424 0.000 2.723 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 151 D C 1.047 177.226 176.300 -0.202 0.000 1.138 151 D CA 1.271 55.097 54.000 -0.291 0.000 0.676 151 D CB -0.766 39.847 40.800 -0.311 0.000 1.069 151 D HN 0.910 nan 8.370 nan 0.000 0.430 152 N N -2.081 116.518 118.700 -0.168 0.000 2.900 152 N HA -0.258 4.482 4.740 -0.000 0.000 0.240 152 N C -0.191 175.257 175.510 -0.105 0.000 0.953 152 N CA 1.488 54.471 53.050 -0.113 0.000 0.950 152 N CB -0.886 37.548 38.487 -0.088 0.000 1.102 152 N HN 0.593 nan 8.380 nan 0.000 0.593 153 A N 0.477 123.212 122.820 -0.142 0.000 2.302 153 A HA 0.505 4.825 4.320 -0.000 0.000 0.295 153 A C 0.248 177.786 177.584 -0.077 0.000 1.235 153 A CA -0.425 51.542 52.037 -0.116 0.000 0.876 153 A CB 0.361 19.264 19.000 -0.162 0.000 1.133 153 A HN 0.442 nan 8.150 nan 0.000 0.533 154 L N 3.024 124.223 121.223 -0.039 0.000 2.562 154 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 154 L C 0.216 177.097 176.870 0.018 0.000 1.167 154 L CA 0.604 55.444 54.840 -0.001 0.000 0.917 154 L CB -0.097 41.962 42.059 -0.000 0.000 1.187 154 L HN 0.677 nan 8.230 nan 0.000 0.482 155 Q N 3.264 123.103 119.800 0.065 0.000 2.317 155 Q HA 0.589 4.929 4.340 -0.000 0.000 0.229 155 Q C -0.264 175.782 176.000 0.078 0.000 0.984 155 Q CA 0.025 55.872 55.803 0.072 0.000 0.911 155 Q CB 1.521 30.328 28.738 0.115 0.000 1.217 155 Q HN 0.856 nan 8.270 nan 0.000 0.501 156 S N -2.088 113.645 115.700 0.055 0.000 2.542 156 S HA 0.533 5.003 4.470 -0.000 0.000 0.276 156 S C 0.236 174.857 174.600 0.036 0.000 1.148 156 S CA 0.139 58.370 58.200 0.051 0.000 0.886 156 S CB 1.283 64.505 63.200 0.037 0.000 1.109 156 S HN 1.015 nan 8.310 nan 0.000 0.458 157 G N 2.750 111.573 108.800 0.038 0.000 2.166 157 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 157 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 157 G C 0.110 175.019 174.900 0.015 0.000 0.986 157 G CA 0.766 45.882 45.100 0.027 0.000 0.683 157 G HN 1.693 nan 8.290 nan 0.000 0.527 158 N N -0.513 118.191 118.700 0.006 0.000 2.241 158 N HA 0.367 5.107 4.740 -0.000 0.000 0.238 158 N C 0.166 175.636 175.510 -0.068 0.000 1.244 158 N CA 0.555 53.590 53.050 -0.026 0.000 0.880 158 N CB 0.333 38.801 38.487 -0.032 0.000 1.179 158 N HN 0.921 nan 8.380 nan 0.000 0.513 159 S N -0.310 115.377 115.700 -0.023 0.000 2.595 159 S HA 0.707 5.177 4.470 -0.000 0.000 0.281 159 S C -1.201 173.434 174.600 0.058 0.000 1.117 159 S CA -0.740 57.453 58.200 -0.013 0.000 0.873 159 S CB 2.267 65.488 63.200 0.035 0.000 1.108 159 S HN 0.312 nan 8.310 nan 0.000 0.477 160 Q N 0.542 120.390 119.800 0.079 0.000 2.416 160 Q HA 0.676 5.016 4.340 -0.000 0.000 0.281 160 Q C -1.590 174.482 176.000 0.120 0.000 1.067 160 Q CA -1.008 54.847 55.803 0.087 0.000 0.809 160 Q CB 1.992 30.763 28.738 0.055 0.000 1.418 160 Q HN 0.747 nan 8.270 nan 0.000 0.411 161 E N 0.579 120.845 120.200 0.110 0.000 2.244 161 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 161 E C -1.318 175.342 176.600 0.101 0.000 0.914 161 E CA -0.938 55.535 56.400 0.122 0.000 0.794 161 E CB 2.377 32.147 29.700 0.116 0.000 1.210 161 E HN 0.469 nan 8.360 nan 0.000 0.414 162 S N 1.130 116.897 115.700 0.113 0.000 2.557 162 S HA 0.490 4.960 4.470 -0.000 0.000 0.291 162 S C -1.123 173.552 174.600 0.124 0.000 1.116 162 S CA -0.600 57.661 58.200 0.101 0.000 0.992 162 S CB 1.181 64.433 63.200 0.087 0.000 1.028 162 S HN 0.261 nan 8.310 nan 0.000 0.484 163 V N 3.262 123.246 119.914 0.117 0.000 2.628 163 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 163 V C 0.753 176.932 176.094 0.141 0.000 1.045 163 V CA -0.720 61.667 62.300 0.146 0.000 0.905 163 V CB 1.977 33.877 31.823 0.129 0.000 0.997 163 V HN 0.857 nan 8.190 nan 0.000 0.436 164 T N 2.818 117.469 114.554 0.162 0.000 2.828 164 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 164 T C 0.146 174.944 174.700 0.164 0.000 1.019 164 T CA -0.264 61.913 62.100 0.129 0.000 1.031 164 T CB 0.457 69.383 68.868 0.095 0.000 1.001 164 T HN 0.727 nan 8.240 nan 0.000 0.531 165 E N 1.525 121.779 120.200 0.089 0.000 2.345 165 E HA 0.132 4.482 4.350 -0.000 0.000 0.259 165 E C 0.102 176.653 176.600 -0.082 0.000 1.117 165 E CA -0.423 56.019 56.400 0.069 0.000 0.913 165 E CB 0.580 30.308 29.700 0.047 0.000 1.057 165 E HN 0.552 nan 8.360 nan 0.000 0.432 166 Q N 1.455 121.122 119.800 -0.221 0.000 2.304 166 Q HA -0.085 4.255 4.340 -0.000 0.000 0.301 166 Q C -0.117 175.742 176.000 -0.235 0.000 1.063 166 Q CA 0.533 56.061 55.803 -0.458 0.000 0.947 166 Q CB 0.429 28.923 28.738 -0.406 0.000 1.201 166 Q HN 0.376 nan 8.270 nan 0.000 0.389 167 D N 1.131 121.388 120.400 -0.240 0.000 2.455 167 D HA -0.034 4.606 4.640 -0.000 0.000 0.241 167 D C 0.175 176.413 176.300 -0.103 0.000 1.138 167 D CA 0.170 54.090 54.000 -0.132 0.000 0.877 167 D CB 1.132 41.863 40.800 -0.116 0.000 1.187 167 D HN 0.480 nan 8.370 nan 0.000 0.451 168 S N 2.468 118.133 115.700 -0.059 0.000 2.423 168 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 168 S C 1.605 176.184 174.600 -0.034 0.000 1.014 168 S CA 1.055 59.234 58.200 -0.036 0.000 0.965 168 S CB 0.187 63.379 63.200 -0.013 0.000 0.785 168 S HN 0.636 nan 8.310 nan 0.000 0.495 169 A N 1.713 124.510 122.820 -0.039 0.000 1.924 169 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 169 A C 1.505 179.061 177.584 -0.047 0.000 1.198 169 A CA 1.287 53.305 52.037 -0.033 0.000 0.657 169 A CB -0.108 18.878 19.000 -0.022 0.000 0.852 169 A HN 0.557 nan 8.150 nan 0.000 0.454 170 D N -3.023 117.338 120.400 -0.064 0.000 2.500 170 D HA 0.186 4.826 4.640 -0.000 0.000 0.217 170 D C 0.440 176.664 176.300 -0.127 0.000 1.159 170 D CA 0.843 54.797 54.000 -0.077 0.000 0.828 170 D CB -0.044 40.726 40.800 -0.051 0.000 1.039 170 D HN 0.096 nan 8.370 nan 0.000 0.512 171 S N -0.917 114.689 115.700 -0.157 0.000 3.261 171 S HA -0.196 4.274 4.470 -0.000 0.000 0.287 171 S C 0.684 175.104 174.600 -0.300 0.000 1.281 171 S CA 1.141 59.197 58.200 -0.239 0.000 1.053 171 S CB -2.592 60.451 63.200 -0.263 0.000 1.251 171 S HN 0.830 nan 8.310 nan 0.000 0.659 172 T N -0.755 113.668 114.554 -0.219 0.000 2.816 172 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 172 T C -0.034 174.436 174.700 -0.384 0.000 0.993 172 T CA -0.398 61.596 62.100 -0.177 0.000 0.994 172 T CB 0.653 69.481 68.868 -0.066 0.000 1.025 172 T HN 0.218 nan 8.240 nan 0.000 0.529 173 Y N -0.841 119.249 120.300 -0.351 0.000 2.567 173 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 173 Y C 0.596 176.181 175.900 -0.524 0.000 1.106 173 Y CA -0.913 56.898 58.100 -0.481 0.000 1.157 173 Y CB 2.363 40.394 38.460 -0.715 0.000 1.277 173 Y HN 0.725 nan 8.280 nan 0.000 0.490 174 S N 1.587 117.283 115.700 -0.006 0.000 2.569 174 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 174 S C -1.752 173.055 174.600 0.347 0.000 1.111 174 S CA -0.790 57.547 58.200 0.229 0.000 0.887 174 S CB 1.835 65.140 63.200 0.176 0.000 1.095 174 S HN 0.569 nan 8.310 nan 0.000 0.476 175 L N 2.332 123.831 121.223 0.461 0.000 2.455 175 L HA 0.757 5.097 4.340 -0.000 0.000 0.264 175 L C -0.933 176.083 176.870 0.244 0.000 0.968 175 L CA -0.313 54.730 54.840 0.339 0.000 0.827 175 L CB 1.982 44.275 42.059 0.389 0.000 1.317 175 L HN 0.795 nan 8.230 nan 0.000 0.407 176 S N 2.050 117.870 115.700 0.199 0.000 2.482 176 S HA 0.658 5.128 4.470 -0.000 0.000 0.303 176 S C -0.678 174.046 174.600 0.207 0.000 1.091 176 S CA -0.599 57.720 58.200 0.198 0.000 1.057 176 S CB 1.816 65.113 63.200 0.163 0.000 1.031 176 S HN 0.601 nan 8.310 nan 0.000 0.485 177 S N 1.793 117.656 115.700 0.271 0.000 2.478 177 S HA 0.667 5.137 4.470 -0.000 0.000 0.312 177 S C -0.873 174.024 174.600 0.495 0.000 1.094 177 S CA -0.430 57.996 58.200 0.376 0.000 1.081 177 S CB 0.876 64.323 63.200 0.411 0.000 1.007 177 S HN 0.809 nan 8.310 nan 0.000 0.475 178 T N 5.304 120.041 114.554 0.305 0.000 2.815 178 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 178 T C -0.874 173.762 174.700 -0.107 0.000 1.000 178 T CA -0.387 61.790 62.100 0.128 0.000 0.958 178 T CB 0.935 69.844 68.868 0.068 0.000 0.944 178 T HN 0.521 nan 8.240 nan 0.000 0.442 179 L N 3.992 124.941 121.223 -0.457 0.000 2.275 179 L HA 0.604 4.944 4.340 -0.000 0.000 0.288 179 L C -0.207 176.457 176.870 -0.342 0.000 1.046 179 L CA 0.277 54.714 54.840 -0.671 0.000 0.805 179 L CB 1.158 42.364 42.059 -1.422 0.000 1.193 179 L HN 0.541 nan 8.230 nan 0.000 0.426 180 T N 6.602 121.031 114.554 -0.208 0.000 2.786 180 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 180 T C -0.387 174.271 174.700 -0.070 0.000 0.992 180 T CA -0.309 61.716 62.100 -0.124 0.000 0.954 180 T CB 0.637 69.456 68.868 -0.083 0.000 0.934 180 T HN 0.437 nan 8.240 nan 0.000 0.440 181 L N 1.865 123.062 121.223 -0.043 0.000 2.309 181 L HA 0.684 5.024 4.340 -0.000 0.000 0.261 181 L C 0.618 177.501 176.870 0.022 0.000 1.021 181 L CA -1.270 53.589 54.840 0.031 0.000 0.823 181 L CB 2.035 44.178 42.059 0.141 0.000 1.366 181 L HN 0.630 nan 8.230 nan 0.000 0.423 182 S N -0.128 115.601 115.700 0.048 0.000 2.580 182 S HA 0.136 4.606 4.470 -0.000 0.000 0.274 182 S C 0.876 175.518 174.600 0.070 0.000 1.329 182 S CA -0.458 57.765 58.200 0.038 0.000 1.036 182 S CB 1.290 64.511 63.200 0.034 0.000 0.919 182 S HN 0.721 nan 8.310 nan 0.000 0.515 183 K N 1.817 122.247 120.400 0.049 0.000 2.127 183 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 183 K C 2.072 178.742 176.600 0.117 0.000 1.047 183 K CA 1.707 58.044 56.287 0.085 0.000 0.927 183 K CB -0.964 31.564 32.500 0.048 0.000 0.716 183 K HN 0.836 nan 8.250 nan 0.000 0.450 184 A N 1.517 124.379 122.820 0.070 0.000 1.873 184 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 184 A C 1.711 179.316 177.584 0.035 0.000 1.186 184 A CA 1.868 53.931 52.037 0.043 0.000 0.616 184 A CB -0.403 18.610 19.000 0.020 0.000 0.823 184 A HN 0.347 nan 8.150 nan 0.000 0.442 185 D N -1.643 118.796 120.400 0.065 0.000 2.144 185 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 185 D C 1.670 178.056 176.300 0.142 0.000 0.978 185 D CA 1.415 55.454 54.000 0.064 0.000 0.833 185 D CB -0.476 40.397 40.800 0.121 0.000 0.961 185 D HN 0.579 nan 8.370 nan 0.000 0.470 186 Y N 2.172 122.533 120.300 0.102 0.000 2.145 186 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 186 Y C 2.036 178.034 175.900 0.163 0.000 1.145 186 Y CA 1.511 59.716 58.100 0.175 0.000 1.148 186 Y CB 0.017 38.496 38.460 0.031 0.000 0.981 186 Y HN -0.128 nan 8.280 nan 0.000 0.507 187 E N -0.068 120.161 120.200 0.048 0.000 2.268 187 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 187 E C 2.202 178.737 176.600 -0.109 0.000 0.995 187 E CA 0.902 57.273 56.400 -0.049 0.000 0.836 187 E CB -0.360 29.359 29.700 0.032 0.000 0.763 187 E HN 0.568 nan 8.360 nan 0.000 0.491 188 A N 1.208 123.923 122.820 -0.174 0.000 2.119 188 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 188 A C 0.812 178.145 177.584 -0.417 0.000 1.152 188 A CA 0.669 52.518 52.037 -0.313 0.000 0.708 188 A CB -0.116 18.634 19.000 -0.417 0.000 0.805 188 A HN 0.112 nan 8.150 nan 0.000 0.460 189 H N -3.290 115.752 119.070 -0.047 0.000 2.737 189 H HA 0.691 5.247 4.556 -0.000 0.000 0.358 189 H C 0.767 176.039 175.328 -0.092 0.000 1.187 189 H CA -0.122 55.856 56.048 -0.117 0.000 1.221 189 H CB 1.870 31.483 29.762 -0.248 0.000 1.799 189 H HN 0.089 nan 8.280 nan 0.000 0.568 190 A N 0.739 123.556 122.820 -0.004 0.000 1.964 190 A HA 0.222 4.542 4.320 -0.000 0.000 0.198 190 A C 0.073 177.634 177.584 -0.037 0.000 1.599 190 A CA 0.179 52.221 52.037 0.009 0.000 0.968 190 A CB 0.171 19.167 19.000 -0.006 0.000 1.029 190 A HN 0.266 nan 8.150 nan 0.000 0.508 191 V N 1.835 121.616 119.914 -0.221 0.000 2.348 191 V HA 0.365 4.485 4.120 -0.000 0.000 0.270 191 V C -1.295 174.520 176.094 -0.465 0.000 1.037 191 V CA -0.275 61.871 62.300 -0.257 0.000 0.872 191 V CB -0.228 31.483 31.823 -0.186 0.000 1.002 191 V HN 0.372 nan 8.190 nan 0.000 0.464 192 Y N 3.119 123.140 120.300 -0.465 0.000 2.331 192 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 192 Y C 0.401 176.189 175.900 -0.188 0.000 0.976 192 Y CA -0.520 57.385 58.100 -0.325 0.000 1.137 192 Y CB 1.880 40.091 38.460 -0.415 0.000 1.172 192 Y HN 0.677 nan 8.280 nan 0.000 0.478 193 A N 2.197 125.091 122.820 0.123 0.000 2.393 193 A HA 0.655 4.975 4.320 -0.000 0.000 0.306 193 A C -1.292 176.275 177.584 -0.029 0.000 1.050 193 A CA -0.767 51.294 52.037 0.041 0.000 0.724 193 A CB 0.838 19.815 19.000 -0.038 0.000 1.248 193 A HN 0.906 nan 8.150 nan 0.000 0.424 194 c N 2.651 121.091 118.600 -0.268 0.000 2.301 194 c HA 0.755 5.325 4.570 -0.000 0.000 0.323 194 c C -0.269 173.588 174.090 -0.388 0.000 1.265 194 c CA -0.384 55.545 56.329 -0.667 0.000 1.503 194 c CB -0.241 41.577 42.510 -1.153 0.000 2.195 194 c HN 0.964 nan 8.230 nan 0.000 0.477 195 E N 4.213 124.221 120.200 -0.320 0.000 2.134 195 E HA 0.578 4.928 4.350 -0.000 0.000 0.278 195 E C -0.854 175.622 176.600 -0.207 0.000 0.959 195 E CA -0.537 55.737 56.400 -0.209 0.000 0.783 195 E CB 1.737 31.353 29.700 -0.141 0.000 1.095 195 E HN 0.845 nan 8.360 nan 0.000 0.399 196 V N 3.204 123.008 119.914 -0.183 0.000 2.495 196 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 196 V C -0.830 175.191 176.094 -0.121 0.000 1.031 196 V CA -0.192 62.007 62.300 -0.169 0.000 0.871 196 V CB 1.870 33.570 31.823 -0.205 0.000 0.988 196 V HN 0.732 nan 8.190 nan 0.000 0.432 197 T N 5.714 120.208 114.554 -0.100 0.000 2.771 197 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 197 T C -1.146 173.531 174.700 -0.039 0.000 0.982 197 T CA 0.041 62.100 62.100 -0.067 0.000 0.978 197 T CB 0.274 69.100 68.868 -0.070 0.000 0.930 197 T HN 1.051 nan 8.240 nan 0.000 0.447 198 H N 1.352 120.347 119.070 -0.125 0.000 3.012 198 H HA 0.335 4.891 4.556 -0.000 0.000 0.367 198 H C 0.814 176.103 175.328 -0.066 0.000 1.211 198 H CA -0.641 55.335 56.048 -0.120 0.000 1.139 198 H CB 1.744 31.401 29.762 -0.175 0.000 1.838 198 H HN 0.513 nan 8.280 nan 0.000 0.550 199 Q N 2.506 122.058 119.800 -0.413 0.000 2.291 199 Q HA 0.013 4.353 4.340 -0.000 0.000 0.205 199 Q C 1.477 177.527 176.000 0.082 0.000 0.970 199 Q CA 2.068 57.778 55.803 -0.154 0.000 0.876 199 Q CB -0.163 28.437 28.738 -0.230 0.000 0.935 199 Q HN 0.815 nan 8.270 nan 0.000 0.455 200 G N 0.561 109.611 108.800 0.416 0.000 2.448 200 G HA2 0.030 3.990 3.960 -0.000 0.000 0.218 200 G HA3 0.030 3.990 3.960 -0.000 0.000 0.218 200 G C 0.229 175.215 174.900 0.144 0.000 1.135 200 G CA 0.152 45.429 45.100 0.295 0.000 0.784 200 G HN 0.288 nan 8.290 nan 0.000 0.543 201 L N 0.815 122.113 121.223 0.126 0.000 2.292 201 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 201 L C 1.628 178.511 176.870 0.022 0.000 1.065 201 L CA -0.404 54.462 54.840 0.042 0.000 0.806 201 L CB 1.939 44.005 42.059 0.012 0.000 1.175 201 L HN 0.045 nan 8.230 nan 0.000 0.431 202 S N 0.882 116.587 115.700 0.008 0.000 2.562 202 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 202 S C 0.474 175.068 174.600 -0.011 0.000 0.975 202 S CA 0.459 58.659 58.200 0.000 0.000 0.918 202 S CB 0.041 63.242 63.200 0.000 0.000 0.772 202 S HN 0.765 nan 8.310 nan 0.000 0.531 203 S N 0.540 116.231 115.700 -0.016 0.000 2.535 203 S HA 0.596 5.066 4.470 -0.000 0.000 0.272 203 S C -3.355 171.224 174.600 -0.036 0.000 1.149 203 S CA -1.190 56.995 58.200 -0.026 0.000 0.888 203 S CB 1.041 64.225 63.200 -0.026 0.000 1.110 203 S HN 0.022 nan 8.310 nan 0.000 0.463 204 P HA 0.183 nan 4.420 nan 0.000 0.266 204 P C -1.086 176.173 177.300 -0.068 0.000 1.186 204 P CA -0.284 62.782 63.100 -0.058 0.000 0.767 204 P CB 0.364 32.029 31.700 -0.060 0.000 0.820 205 V N 3.362 123.223 119.914 -0.089 0.000 2.409 205 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 205 V C 0.133 176.156 176.094 -0.118 0.000 1.020 205 V CA -0.205 62.035 62.300 -0.101 0.000 0.848 205 V CB 1.901 33.653 31.823 -0.118 0.000 0.990 205 V HN 0.520 nan 8.190 nan 0.000 0.430 206 T N 5.401 119.892 114.554 -0.104 0.000 2.859 206 T HA 0.482 4.832 4.350 -0.000 0.000 0.281 206 T C -0.389 174.251 174.700 -0.099 0.000 1.005 206 T CA -0.701 61.334 62.100 -0.109 0.000 1.025 206 T CB 1.263 70.079 68.868 -0.087 0.000 0.977 206 T HN 0.329 nan 8.240 nan 0.000 0.458 207 K N 2.643 122.980 120.400 -0.105 0.000 2.413 207 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 207 K C -0.674 175.929 176.600 0.006 0.000 0.946 207 K CA -0.461 55.790 56.287 -0.060 0.000 0.823 207 K CB 1.793 34.243 32.500 -0.084 0.000 1.109 207 K HN 0.859 nan 8.250 nan 0.000 0.427 208 S N 2.020 117.753 115.700 0.054 0.000 2.697 208 S HA 0.847 5.317 4.470 -0.000 0.000 0.289 208 S C -0.693 174.038 174.600 0.220 0.000 1.149 208 S CA -0.898 57.356 58.200 0.090 0.000 0.850 208 S CB 1.429 64.624 63.200 -0.008 0.000 1.151 208 S HN 0.481 nan 8.310 nan 0.000 0.491 209 F N -1.582 118.445 119.950 0.128 0.000 2.713 209 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 209 F C -1.820 174.076 175.800 0.160 0.000 1.141 209 F CA -1.046 57.027 58.000 0.122 0.000 0.939 209 F CB 0.808 39.882 39.000 0.123 0.000 1.325 209 F HN 0.451 nan 8.300 nan 0.000 0.453 210 N N 1.124 120.011 118.700 0.313 0.000 2.405 210 N HA 0.339 5.079 4.740 -0.000 0.000 0.299 210 N C -0.933 174.814 175.510 0.395 0.000 1.075 210 N CA -0.831 52.344 53.050 0.208 0.000 0.884 210 N CB 2.039 40.600 38.487 0.124 0.000 1.194 210 N HN 0.592 nan 8.380 nan 0.000 0.491 211 R N 1.418 122.096 120.500 0.296 0.000 2.723 211 R HA 0.170 4.510 4.340 -0.000 0.000 0.358 211 R C 0.912 177.327 176.300 0.192 0.000 0.966 211 R CA 0.480 56.741 56.100 0.267 0.000 1.022 211 R CB -0.952 29.380 30.300 0.054 0.000 0.945 211 R HN 0.873 nan 8.270 nan 0.000 0.420 212 G N 0.000 108.924 108.800 0.206 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.177 45.100 0.129 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925