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 2ldx_1_C DATA FIRST_RESID 1 DATA SEQUENCE STVKEQLIQN LVPEDKLSRC KITVVGVGDV GMACAISILL KGLADELALV DATA SEQUENCE DADTDKLRGE ALDLQHGSLF LSTPKIVFGK DYNVSANSKL VIITAGARMV DATA SEQUENCE SGQTRLDLLQ RNVAIMKAIV PGVIQNSPDC KIIVVTNPVD ILTYVVWKIS DATA SEQUENCE GFPVGRVIGS GCNLDSARFR YLIGEKLGVN PTSCHGWVLG EHGDSSVPIW DATA SEQUENCE SGVNVAGVTL KSLNPAIGTD KNKQHWKNVH KQVVEGGYEV LDMKGYTSWA DATA SEQUENCE IGLSVTDLAR SILKNLKRVH PVTTLVKGFH GIKEEVFLSI PCVLGESGIT DATA SEQUENCE DFVKVNMTAE EEGLLKKSAD TLWNMQKNLE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 T N 2.925 117.480 114.554 0.001 0.000 2.902 2 T HA 0.592 4.941 4.350 -0.002 0.000 0.280 2 T C 1.690 176.391 174.700 0.001 0.000 0.992 2 T CA 0.039 62.139 62.100 0.001 0.000 1.015 2 T CB 1.741 70.610 68.868 0.001 0.000 1.044 2 T HN 0.813 nan 8.240 nan 0.000 0.520 3 V N 0.886 120.801 119.914 0.001 0.000 2.287 3 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 3 V C 2.272 178.367 176.094 0.002 0.000 1.053 3 V CA 1.612 63.913 62.300 0.001 0.000 1.027 3 V CB -0.601 31.223 31.823 0.001 0.000 0.646 3 V HN 0.622 nan 8.190 nan 0.000 0.447 4 K N 0.734 121.135 120.400 0.002 0.000 1.988 4 K HA -0.208 4.112 4.320 -0.002 0.000 0.221 4 K C 2.123 178.724 176.600 0.002 0.000 1.053 4 K CA 2.519 58.807 56.287 0.002 0.000 0.959 4 K CB -0.993 31.509 32.500 0.003 0.000 0.728 4 K HN 0.784 nan 8.250 nan 0.000 0.447 5 E N 0.512 120.713 120.200 0.001 0.000 2.455 5 E HA -0.213 4.136 4.350 -0.002 0.000 0.202 5 E C 1.973 178.573 176.600 0.001 0.000 1.045 5 E CA 0.686 57.087 56.400 0.001 0.000 0.872 5 E CB 0.061 29.762 29.700 0.001 0.000 0.792 5 E HN 0.393 nan 8.360 nan 0.000 0.542 6 Q N -0.072 119.729 119.800 0.001 0.000 2.481 6 Q HA 0.124 4.463 4.340 -0.002 0.000 0.219 6 Q C 2.108 178.109 176.000 0.001 0.000 0.920 6 Q CA -0.108 55.695 55.803 0.001 0.000 0.915 6 Q CB 0.365 29.104 28.738 0.001 0.000 1.057 6 Q HN 0.250 nan 8.270 nan 0.000 0.581 7 L N 0.508 121.731 121.223 0.001 0.000 2.095 7 L HA 0.102 4.442 4.340 -0.002 0.000 0.204 7 L C 0.272 177.143 176.870 0.001 0.000 1.080 7 L CA 0.538 55.379 54.840 0.001 0.000 0.759 7 L CB 0.503 42.563 42.059 0.001 0.000 0.914 7 L HN 0.104 nan 8.230 nan 0.000 0.439 8 I N 0.330 120.901 120.570 0.001 0.000 2.412 8 I HA 0.225 4.394 4.170 -0.002 0.000 0.296 8 I C -0.363 175.755 176.117 0.001 0.000 0.987 8 I CA -0.176 61.125 61.300 0.001 0.000 1.180 8 I CB 1.635 39.636 38.000 0.002 0.000 1.340 8 I HN 0.145 nan 8.210 nan 0.000 0.455 9 Q N 5.054 124.854 119.800 0.001 0.000 2.341 9 Q HA 0.278 4.617 4.340 -0.002 0.000 0.268 9 Q C -0.505 175.496 176.000 0.001 0.000 1.013 9 Q CA -0.646 55.158 55.803 0.001 0.000 0.798 9 Q CB 0.849 29.587 28.738 0.001 0.000 1.253 9 Q HN 0.657 nan 8.270 nan 0.000 0.457 10 N N 3.963 122.664 118.700 0.001 0.000 2.454 10 N HA 0.003 4.742 4.740 -0.002 0.000 0.285 10 N C -0.475 175.035 175.510 0.001 0.000 1.233 10 N CA -0.087 52.964 53.050 0.001 0.000 1.036 10 N CB 0.340 38.828 38.487 0.001 0.000 1.423 10 N HN 0.577 nan 8.380 nan 0.000 0.495 11 L N 4.278 125.501 121.223 0.001 0.000 2.574 11 L HA -0.031 4.309 4.340 -0.002 0.000 0.281 11 L C 0.462 177.333 176.870 0.001 0.000 1.212 11 L CA -0.449 54.392 54.840 0.001 0.000 1.082 11 L CB -0.324 41.736 42.059 0.001 0.000 1.362 11 L HN 0.503 nan 8.230 nan 0.000 0.451 12 V N 3.363 123.277 119.914 0.001 0.000 2.645 12 V HA -0.318 3.802 4.120 -0.002 0.000 0.220 12 V C -1.724 174.370 176.094 0.001 0.000 0.828 12 V CA 0.346 62.646 62.300 0.001 0.000 0.955 12 V CB -2.064 29.759 31.823 0.001 0.000 0.895 12 V HN 0.771 nan 8.190 nan 0.000 0.487 13 P HA 0.158 nan 4.420 nan 0.000 0.264 13 P C 0.012 177.313 177.300 0.001 0.000 1.183 13 P CA 0.823 63.923 63.100 0.001 0.000 0.763 13 P CB 0.136 31.837 31.700 0.001 0.000 0.807 14 E N 2.405 122.606 120.200 0.001 0.000 4.167 14 E HA -0.117 4.232 4.350 -0.002 0.000 0.171 14 E C -1.095 175.507 176.600 0.002 0.000 1.429 14 E CA 0.450 56.851 56.400 0.002 0.000 0.966 14 E CB -1.607 28.094 29.700 0.002 0.000 1.061 14 E HN 0.742 nan 8.360 nan 0.000 0.379 15 D N 2.870 123.271 120.400 0.002 0.000 2.940 15 D HA 0.243 4.882 4.640 -0.002 0.000 0.366 15 D C -0.032 176.270 176.300 0.003 0.000 1.446 15 D CA -0.442 53.560 54.000 0.002 0.000 0.780 15 D CB 0.413 41.215 40.800 0.002 0.000 1.206 15 D HN 0.149 nan 8.370 nan 0.000 0.454 16 K N 0.462 120.864 120.400 0.003 0.000 2.675 16 K HA 0.445 4.764 4.320 -0.002 0.000 0.280 16 K C -1.418 175.184 176.600 0.004 0.000 0.993 16 K CA -0.643 55.646 56.287 0.003 0.000 0.863 16 K CB 1.970 34.471 32.500 0.003 0.000 1.438 16 K HN -0.055 nan 8.250 nan 0.000 0.389 17 L N -0.154 121.071 121.223 0.004 0.000 2.852 17 L HA 0.582 4.921 4.340 -0.002 0.000 0.268 17 L C -0.614 176.259 176.870 0.005 0.000 1.033 17 L CA -0.553 54.290 54.840 0.004 0.000 1.029 17 L CB 0.700 42.762 42.059 0.005 0.000 1.598 17 L HN 1.039 nan 8.230 nan 0.000 0.358 18 S N -0.695 115.008 115.700 0.006 0.000 2.712 18 S HA 0.761 5.230 4.470 -0.002 0.000 0.279 18 S C -0.880 173.724 174.600 0.006 0.000 1.025 18 S CA -0.592 57.612 58.200 0.007 0.000 0.861 18 S CB 2.562 65.767 63.200 0.007 0.000 1.091 18 S HN 0.736 nan 8.310 nan 0.000 0.457 19 R N 0.001 120.506 120.500 0.008 0.000 4.553 19 R HA 0.284 4.623 4.340 -0.002 0.000 0.091 19 R C -0.818 175.486 176.300 0.007 0.000 0.590 19 R CA 0.897 57.001 56.100 0.006 0.000 0.554 19 R CB -0.629 29.674 30.300 0.005 0.000 0.733 19 R HN 1.224 nan 8.270 nan 0.000 0.352 20 C N 2.999 122.304 119.300 0.008 0.000 2.242 20 C HA 0.675 5.134 4.460 -0.002 0.000 0.317 20 C C 0.256 175.254 174.990 0.013 0.000 1.087 20 C CA -1.163 57.860 59.018 0.009 0.000 1.535 20 C CB -0.047 27.696 27.740 0.006 0.000 1.893 20 C HN 0.260 nan 8.230 nan 0.000 0.426 21 K N 1.466 121.875 120.400 0.016 0.000 2.098 21 K HA 0.761 5.080 4.320 -0.002 0.000 0.244 21 K C -0.647 175.967 176.600 0.023 0.000 1.014 21 K CA -0.458 55.842 56.287 0.021 0.000 0.917 21 K CB 0.795 33.310 32.500 0.026 0.000 1.072 21 K HN 0.535 nan 8.250 nan 0.000 0.477 22 I N 0.330 120.916 120.570 0.027 0.000 2.608 22 I HA 0.309 4.478 4.170 -0.002 0.000 0.295 22 I C -0.720 175.420 176.117 0.038 0.000 1.049 22 I CA -0.133 61.185 61.300 0.030 0.000 1.063 22 I CB 2.409 40.424 38.000 0.025 0.000 1.248 22 I HN 0.481 nan 8.210 nan 0.000 0.424 23 T N 4.657 119.239 114.554 0.045 0.000 2.912 23 T HA 0.693 5.042 4.350 -0.002 0.000 0.299 23 T C -1.237 173.496 174.700 0.055 0.000 1.052 23 T CA -0.613 61.521 62.100 0.056 0.000 0.996 23 T CB 1.936 70.849 68.868 0.076 0.000 1.070 23 T HN 0.491 nan 8.240 nan 0.000 0.465 24 V N 0.718 120.662 119.914 0.050 0.000 2.525 24 V HA 0.743 4.862 4.120 -0.002 0.000 0.299 24 V C -0.591 175.532 176.094 0.048 0.000 1.034 24 V CA -0.789 61.537 62.300 0.043 0.000 0.863 24 V CB 1.388 33.226 31.823 0.024 0.000 0.999 24 V HN 0.649 nan 8.190 nan 0.000 0.423 25 V N 6.255 126.212 119.914 0.072 0.000 2.470 25 V HA 0.693 4.813 4.120 -0.002 0.000 0.276 25 V C 1.234 177.356 176.094 0.047 0.000 1.040 25 V CA 1.242 63.597 62.300 0.091 0.000 1.008 25 V CB 0.276 32.192 31.823 0.156 0.000 0.990 25 V HN 1.990 nan 8.190 nan 0.000 0.477 26 G N 3.915 112.727 108.800 0.021 0.000 2.892 26 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.686 26 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.686 26 G C -0.177 174.700 174.900 -0.038 0.000 1.244 26 G CA -0.259 44.832 45.100 -0.014 0.000 0.947 26 G HN 1.875 nan 8.290 nan 0.000 0.584 27 V N 1.073 120.943 119.914 -0.074 0.000 2.982 27 V HA 0.697 4.816 4.120 -0.002 0.000 0.368 27 V C 1.289 177.330 176.094 -0.089 0.000 1.350 27 V CA 0.534 62.783 62.300 -0.085 0.000 1.251 27 V CB 0.234 31.976 31.823 -0.135 0.000 1.284 27 V HN 1.934 nan 8.190 nan 0.000 0.533 28 G N 1.156 109.907 108.800 -0.082 0.000 2.432 28 G HA2 0.269 4.228 3.960 -0.002 0.000 0.239 28 G HA3 0.269 4.228 3.960 -0.002 0.000 0.239 28 G C 0.599 175.418 174.900 -0.135 0.000 1.291 28 G CA 0.549 45.577 45.100 -0.120 0.000 0.863 28 G HN 0.507 nan 8.290 nan 0.000 0.560 29 D N 1.358 121.626 120.400 -0.220 0.000 6.734 29 D HA -0.312 4.327 4.640 -0.002 0.000 0.249 29 D C 2.420 178.703 176.300 -0.029 0.000 1.914 29 D CA 2.065 55.935 54.000 -0.216 0.000 0.743 29 D CB -0.944 39.461 40.800 -0.659 0.000 0.703 29 D HN 0.258 nan 8.370 nan 0.000 0.928 30 V N 1.139 121.036 119.914 -0.028 0.000 2.223 30 V HA -0.147 3.972 4.120 -0.002 0.000 0.244 30 V C 2.819 178.935 176.094 0.037 0.000 1.045 30 V CA 2.481 64.806 62.300 0.042 0.000 1.000 30 V CB -1.394 30.446 31.823 0.029 0.000 0.635 30 V HN 0.410 nan 8.190 nan 0.000 0.445 31 G N -0.722 108.081 108.800 0.004 0.000 2.545 31 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.222 31 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.222 31 G C 1.567 176.471 174.900 0.005 0.000 1.126 31 G CA 1.837 46.937 45.100 0.001 0.000 0.754 31 G HN 0.402 nan 8.290 nan 0.000 0.583 32 M N 0.733 120.338 119.600 0.008 0.000 2.193 32 M HA 0.382 4.861 4.480 -0.002 0.000 0.265 32 M C 2.713 179.053 176.300 0.067 0.000 1.071 32 M CA 1.354 56.665 55.300 0.020 0.000 1.140 32 M CB -0.306 32.300 32.600 0.010 0.000 1.369 32 M HN 0.205 nan 8.290 nan 0.000 0.423 33 A N -1.489 121.416 122.820 0.143 0.000 2.014 33 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 33 A C 2.313 179.955 177.584 0.097 0.000 1.163 33 A CA 1.532 53.691 52.037 0.203 0.000 0.652 33 A CB -1.421 17.839 19.000 0.433 0.000 0.808 33 A HN 0.702 nan 8.150 nan 0.000 0.449 34 C N -1.192 118.155 119.300 0.078 0.000 2.562 34 C HA 0.510 4.969 4.460 -0.002 0.000 0.266 34 C C 2.523 177.526 174.990 0.022 0.000 1.382 34 C CA 0.397 59.441 59.018 0.043 0.000 1.742 34 C CB -1.437 26.329 27.740 0.044 0.000 1.812 34 C HN 0.627 nan 8.230 nan 0.000 0.559 35 A N 0.849 123.680 122.820 0.018 0.000 1.974 35 A HA 0.149 4.468 4.320 -0.002 0.000 0.219 35 A C 1.844 179.421 177.584 -0.011 0.000 1.479 35 A CA 0.914 52.952 52.037 0.001 0.000 0.615 35 A CB -1.147 17.848 19.000 -0.009 0.000 1.130 35 A HN 0.400 nan 8.150 nan 0.000 0.497 36 I N 0.317 120.871 120.570 -0.027 0.000 2.161 36 I HA -0.318 3.852 4.170 -0.002 0.000 0.246 36 I C 2.489 178.571 176.117 -0.058 0.000 1.048 36 I CA 2.459 63.723 61.300 -0.059 0.000 1.314 36 I CB -0.551 37.389 38.000 -0.100 0.000 1.014 36 I HN 0.316 nan 8.210 nan 0.000 0.418 37 S N -0.304 115.365 115.700 -0.052 0.000 2.368 37 S HA -0.100 4.369 4.470 -0.002 0.000 0.225 37 S C 2.095 176.687 174.600 -0.013 0.000 1.030 37 S CA 1.459 59.633 58.200 -0.042 0.000 0.999 37 S CB -0.487 62.689 63.200 -0.040 0.000 0.844 37 S HN 0.536 nan 8.310 nan 0.000 0.459 38 I N 1.190 121.757 120.570 -0.004 0.000 2.423 38 I HA -0.216 3.953 4.170 -0.002 0.000 0.254 38 I C 1.764 177.890 176.117 0.014 0.000 1.151 38 I CA 0.962 62.266 61.300 0.007 0.000 1.421 38 I CB -0.212 37.793 38.000 0.009 0.000 1.079 38 I HN 0.329 nan 8.210 nan 0.000 0.431 39 L N -0.505 120.724 121.223 0.011 0.000 2.095 39 L HA -0.096 4.243 4.340 -0.002 0.000 0.204 39 L C 1.454 178.361 176.870 0.062 0.000 1.080 39 L CA 0.536 55.394 54.840 0.031 0.000 0.759 39 L CB -0.342 41.725 42.059 0.014 0.000 0.914 39 L HN 0.134 nan 8.230 nan 0.000 0.439 40 L N 1.372 122.619 121.223 0.040 0.000 2.930 40 L HA 0.135 4.474 4.340 -0.002 0.000 0.250 40 L C 0.085 176.995 176.870 0.066 0.000 1.320 40 L CA 0.844 55.733 54.840 0.082 0.000 1.163 40 L CB -1.348 40.717 42.059 0.010 0.000 1.542 40 L HN 0.294 nan 8.230 nan 0.000 0.428 41 K N -0.717 119.721 120.400 0.062 0.000 2.842 41 K HA 0.359 4.678 4.320 -0.002 0.000 0.293 41 K C -0.397 176.225 176.600 0.037 0.000 1.068 41 K CA -0.413 55.898 56.287 0.039 0.000 0.827 41 K CB 1.586 34.101 32.500 0.025 0.000 1.524 41 K HN 0.001 nan 8.250 nan 0.000 0.368 42 G N 1.666 110.481 108.800 0.025 0.000 4.766 42 G HA2 0.405 4.364 3.960 -0.002 0.000 0.331 42 G HA3 0.405 4.364 3.960 -0.002 0.000 0.331 42 G C 0.242 175.153 174.900 0.018 0.000 1.473 42 G CA -0.187 44.926 45.100 0.022 0.000 1.076 42 G HN 0.156 nan 8.290 nan 0.000 0.544 43 L N 0.722 121.957 121.223 0.020 0.000 2.298 43 L HA 0.485 4.824 4.340 -0.002 0.000 0.209 43 L C 1.463 178.343 176.870 0.016 0.000 1.084 43 L CA 1.044 55.893 54.840 0.016 0.000 0.816 43 L CB 0.061 42.129 42.059 0.014 0.000 0.967 43 L HN 0.416 nan 8.230 nan 0.000 0.460 44 A N -0.889 121.943 122.820 0.019 0.000 2.455 44 A HA 0.525 4.845 4.320 -0.002 0.000 0.300 44 A C -0.402 177.195 177.584 0.021 0.000 1.040 44 A CA -0.319 51.730 52.037 0.019 0.000 0.697 44 A CB 0.889 19.901 19.000 0.020 0.000 1.265 44 A HN 0.191 nan 8.150 nan 0.000 0.407 45 D N 0.778 121.189 120.400 0.019 0.000 2.354 45 D HA 0.090 4.730 4.640 -0.002 0.000 0.209 45 D C 0.339 176.652 176.300 0.022 0.000 1.015 45 D CA 0.594 54.606 54.000 0.020 0.000 0.867 45 D CB 0.509 41.319 40.800 0.015 0.000 0.933 45 D HN 0.577 nan 8.370 nan 0.000 0.520 46 E N 0.062 120.276 120.200 0.022 0.000 2.274 46 E HA 0.412 4.761 4.350 -0.002 0.000 0.269 46 E C -1.833 174.783 176.600 0.027 0.000 0.891 46 E CA -0.780 55.635 56.400 0.025 0.000 0.784 46 E CB 1.641 31.355 29.700 0.023 0.000 1.225 46 E HN 0.133 nan 8.360 nan 0.000 0.412 47 L N 3.918 125.159 121.223 0.030 0.000 2.406 47 L HA 0.793 5.132 4.340 -0.002 0.000 0.270 47 L C -1.387 175.507 176.870 0.040 0.000 0.982 47 L CA -0.403 54.456 54.840 0.032 0.000 0.843 47 L CB 1.239 43.314 42.059 0.026 0.000 1.225 47 L HN 0.623 nan 8.230 nan 0.000 0.412 48 A N 5.393 128.241 122.820 0.046 0.000 2.301 48 A HA 0.744 5.063 4.320 -0.002 0.000 0.312 48 A C -0.949 176.677 177.584 0.070 0.000 1.182 48 A CA -0.551 51.524 52.037 0.063 0.000 0.826 48 A CB 0.887 19.921 19.000 0.057 0.000 1.134 48 A HN 0.695 nan 8.150 nan 0.000 0.501 49 L N 1.621 122.905 121.223 0.101 0.000 2.342 49 L HA 0.665 5.004 4.340 -0.002 0.000 0.276 49 L C -0.657 176.299 176.870 0.144 0.000 0.997 49 L CA -0.707 54.171 54.840 0.065 0.000 0.838 49 L CB 1.101 43.149 42.059 -0.018 0.000 1.224 49 L HN 0.205 nan 8.230 nan 0.000 0.416 50 V N 2.180 122.145 119.914 0.085 0.000 2.350 50 V HA 0.571 4.690 4.120 -0.002 0.000 0.276 50 V C -0.565 175.542 176.094 0.021 0.000 1.028 50 V CA 0.089 62.420 62.300 0.053 0.000 0.860 50 V CB 1.231 33.001 31.823 -0.089 0.000 0.990 50 V HN 0.816 nan 8.190 nan 0.000 0.453 51 D N 3.071 123.512 120.400 0.069 0.000 2.552 51 D HA 0.751 5.390 4.640 -0.002 0.000 0.239 51 D C 0.299 176.639 176.300 0.066 0.000 1.139 51 D CA -0.161 53.854 54.000 0.025 0.000 0.914 51 D CB 2.623 43.379 40.800 -0.074 0.000 1.461 51 D HN 0.437 nan 8.370 nan 0.000 0.462 52 A N 0.671 123.516 122.820 0.041 0.000 2.343 52 A HA 0.157 4.476 4.320 -0.002 0.000 0.223 52 A C -0.045 177.567 177.584 0.047 0.000 1.214 52 A CA -0.050 52.014 52.037 0.044 0.000 0.900 52 A CB 0.134 19.162 19.000 0.047 0.000 0.942 52 A HN 0.424 nan 8.150 nan 0.000 0.507 53 D N -0.259 120.162 120.400 0.035 0.000 3.071 53 D HA 0.132 4.771 4.640 -0.002 0.000 0.259 53 D C 0.986 177.308 176.300 0.037 0.000 1.331 53 D CA 0.442 54.453 54.000 0.018 0.000 0.861 53 D CB -0.515 40.279 40.800 -0.011 0.000 1.059 53 D HN 0.057 nan 8.370 nan 0.000 0.486 54 T N 0.561 115.181 114.554 0.108 0.000 2.918 54 T HA -0.388 3.961 4.350 -0.002 0.000 0.249 54 T C 0.880 175.687 174.700 0.178 0.000 1.040 54 T CA 2.627 64.857 62.100 0.216 0.000 1.160 54 T CB -0.209 68.727 68.868 0.113 0.000 0.819 54 T HN 0.288 nan 8.240 nan 0.000 0.495 55 D N 0.166 120.609 120.400 0.073 0.000 2.120 55 D HA -0.024 4.615 4.640 -0.002 0.000 0.216 55 D C 2.063 178.362 176.300 -0.001 0.000 0.999 55 D CA 1.604 55.626 54.000 0.036 0.000 0.903 55 D CB -0.352 40.456 40.800 0.013 0.000 1.104 55 D HN 0.516 nan 8.370 nan 0.000 0.466 56 K N 0.265 120.641 120.400 -0.041 0.000 2.144 56 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 56 K C 1.980 178.480 176.600 -0.168 0.000 1.047 56 K CA 1.014 57.249 56.287 -0.086 0.000 0.927 56 K CB -0.245 32.201 32.500 -0.091 0.000 0.716 56 K HN 0.043 nan 8.250 nan 0.000 0.454 57 L N 1.809 122.878 121.223 -0.256 0.000 1.943 57 L HA -0.167 4.173 4.340 -0.002 0.000 0.215 57 L C 2.083 178.605 176.870 -0.580 0.000 1.074 57 L CA 1.942 56.394 54.840 -0.647 0.000 0.759 57 L CB -1.067 40.287 42.059 -1.176 0.000 0.888 57 L HN 0.295 nan 8.230 nan 0.000 0.433 58 R N -0.707 119.718 120.500 -0.124 0.000 2.397 58 R HA -0.108 4.232 4.340 -0.002 0.000 0.213 58 R C 1.926 178.234 176.300 0.015 0.000 1.102 58 R CA 0.619 56.854 56.100 0.225 0.000 1.040 58 R CB -0.524 30.000 30.300 0.374 0.000 0.844 58 R HN 0.563 nan 8.270 nan 0.000 0.478 59 G N 0.823 109.582 108.800 -0.070 0.000 2.564 59 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.212 59 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.212 59 G C 1.156 175.985 174.900 -0.118 0.000 1.199 59 G CA -0.155 44.898 45.100 -0.077 0.000 0.832 59 G HN 0.102 nan 8.290 nan 0.000 0.565 60 E N 1.032 121.144 120.200 -0.146 0.000 2.058 60 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 60 E C 2.942 179.450 176.600 -0.154 0.000 0.997 60 E CA 1.119 57.431 56.400 -0.147 0.000 0.801 60 E CB -0.391 29.209 29.700 -0.168 0.000 0.746 60 E HN 0.306 nan 8.360 nan 0.000 0.450 61 A N 1.480 124.181 122.820 -0.199 0.000 1.851 61 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 61 A C 2.362 179.891 177.584 -0.091 0.000 1.195 61 A CA 1.379 53.335 52.037 -0.135 0.000 0.622 61 A CB -0.944 17.988 19.000 -0.112 0.000 0.831 61 A HN 0.203 nan 8.150 nan 0.000 0.444 62 L N -0.558 120.598 121.223 -0.111 0.000 2.187 62 L HA -0.201 4.138 4.340 -0.002 0.000 0.213 62 L C 2.288 178.949 176.870 -0.348 0.000 1.100 62 L CA 1.435 56.151 54.840 -0.205 0.000 0.765 62 L CB -0.351 41.578 42.059 -0.217 0.000 0.904 62 L HN 0.453 nan 8.230 nan 0.000 0.437 63 D N 0.029 120.290 120.400 -0.231 0.000 2.084 63 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 63 D C 2.280 178.526 176.300 -0.089 0.000 0.985 63 D CA 1.289 55.189 54.000 -0.166 0.000 0.826 63 D CB -0.014 40.727 40.800 -0.098 0.000 0.978 63 D HN 0.204 nan 8.370 nan 0.000 0.456 64 L N 0.131 121.308 121.223 -0.076 0.000 2.079 64 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 64 L C 2.725 179.590 176.870 -0.007 0.000 1.081 64 L CA 1.119 55.935 54.840 -0.039 0.000 0.752 64 L CB -0.434 41.601 42.059 -0.040 0.000 0.896 64 L HN 0.150 nan 8.230 nan 0.000 0.433 65 Q N -0.649 119.137 119.800 -0.023 0.000 2.020 65 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 65 Q C 2.122 178.181 176.000 0.097 0.000 0.982 65 Q CA 1.635 57.452 55.803 0.023 0.000 0.838 65 Q CB -0.136 28.609 28.738 0.012 0.000 0.899 65 Q HN 0.595 nan 8.270 nan 0.000 0.423 66 H N -1.588 117.490 119.070 0.013 0.000 2.460 66 H HA -0.127 4.427 4.556 -0.003 0.000 0.297 66 H C 1.847 177.184 175.328 0.015 0.000 1.103 66 H CA 0.393 56.449 56.048 0.013 0.000 1.292 66 H CB 0.005 29.771 29.762 0.007 0.000 1.376 66 H HN 0.384 nan 8.280 nan 0.000 0.531 67 G N -0.497 108.382 108.800 0.132 0.000 2.572 67 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 67 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 67 G C 1.591 176.547 174.900 0.093 0.000 1.133 67 G CA 0.520 45.666 45.100 0.076 0.000 0.791 67 G HN 0.245 nan 8.290 nan 0.000 0.538 68 S N 0.310 116.065 115.700 0.092 0.000 2.420 68 S HA -0.287 4.182 4.470 -0.002 0.000 0.278 68 S C 1.418 176.087 174.600 0.116 0.000 1.111 68 S CA 1.390 59.645 58.200 0.092 0.000 1.315 68 S CB -0.714 62.531 63.200 0.075 0.000 1.226 68 S HN 0.368 nan 8.310 nan 0.000 0.444 69 L N 1.526 122.811 121.223 0.104 0.000 3.918 69 L HA 0.059 4.398 4.340 -0.002 0.000 0.293 69 L C 0.216 177.200 176.870 0.190 0.000 1.464 69 L CA 0.970 55.872 54.840 0.103 0.000 1.141 69 L CB -0.782 41.321 42.059 0.073 0.000 1.455 69 L HN 0.482 nan 8.230 nan 0.000 0.420 70 F N 0.277 120.229 119.950 0.004 0.000 1.999 70 F HA 0.063 4.587 4.527 -0.006 0.000 0.458 70 F C -0.215 175.584 175.800 -0.002 0.000 0.886 70 F CA -0.570 57.429 58.000 -0.001 0.000 0.732 70 F CB -0.064 38.934 39.000 -0.003 0.000 1.296 70 F HN -0.108 nan 8.300 nan 0.000 0.475 71 L N 2.073 123.484 121.223 0.313 0.000 2.464 71 L HA 0.298 4.637 4.340 -0.002 0.000 0.264 71 L C 0.716 177.637 176.870 0.085 0.000 1.199 71 L CA 0.067 55.032 54.840 0.208 0.000 0.818 71 L CB 0.632 42.778 42.059 0.145 0.000 1.102 71 L HN 0.084 nan 8.230 nan 0.000 0.473 72 S N -0.294 115.443 115.700 0.061 0.000 2.624 72 S HA 0.111 4.580 4.470 -0.002 0.000 0.246 72 S C 0.113 174.730 174.600 0.029 0.000 1.072 72 S CA -0.174 58.040 58.200 0.023 0.000 1.045 72 S CB 0.046 63.249 63.200 0.005 0.000 0.851 72 S HN 0.736 nan 8.310 nan 0.000 0.480 73 T N 1.688 116.266 114.554 0.039 0.000 3.078 73 T HA 0.345 4.694 4.350 -0.002 0.000 0.328 73 T C -2.098 172.623 174.700 0.036 0.000 0.987 73 T CA -1.583 60.538 62.100 0.034 0.000 1.049 73 T CB 1.364 70.254 68.868 0.036 0.000 1.011 73 T HN -0.049 nan 8.240 nan 0.000 0.463 74 P HA 0.018 nan 4.420 nan 0.000 0.216 74 P C 0.171 177.489 177.300 0.030 0.000 1.153 74 P CA 0.819 63.936 63.100 0.028 0.000 0.844 74 P CB 0.331 32.043 31.700 0.021 0.000 0.787 75 K N 0.434 120.850 120.400 0.028 0.000 2.235 75 K HA 0.483 4.802 4.320 -0.002 0.000 0.266 75 K C -0.949 175.670 176.600 0.032 0.000 0.980 75 K CA -0.633 55.671 56.287 0.028 0.000 0.849 75 K CB 0.733 33.247 32.500 0.024 0.000 1.098 75 K HN -0.053 nan 8.250 nan 0.000 0.445 76 I N 6.001 126.593 120.570 0.036 0.000 2.476 76 I HA 0.185 4.354 4.170 -0.002 0.000 0.281 76 I C -0.527 175.622 176.117 0.054 0.000 1.040 76 I CA -0.987 60.338 61.300 0.041 0.000 1.094 76 I CB 1.690 39.711 38.000 0.034 0.000 1.219 76 I HN 0.353 nan 8.210 nan 0.000 0.450 77 V N 3.072 123.025 119.914 0.064 0.000 2.994 77 V HA 0.663 4.783 4.120 -0.002 0.000 0.318 77 V C -0.870 175.322 176.094 0.163 0.000 1.085 77 V CA -0.927 61.422 62.300 0.082 0.000 0.998 77 V CB 2.408 34.257 31.823 0.042 0.000 1.063 77 V HN 0.522 nan 8.190 nan 0.000 0.447 78 F N 0.425 120.357 119.950 -0.031 0.000 2.608 78 F HA 0.930 5.456 4.527 -0.001 0.000 0.309 78 F C -0.179 175.587 175.800 -0.056 0.000 1.103 78 F CA -0.563 57.410 58.000 -0.045 0.000 0.954 78 F CB 1.653 40.626 39.000 -0.045 0.000 1.267 78 F HN 1.005 nan 8.300 nan 0.000 0.444 79 G N 3.698 112.377 108.800 -0.202 0.000 2.660 79 G HA2 0.420 4.379 3.960 -0.002 0.000 0.294 79 G HA3 0.420 4.379 3.960 -0.002 0.000 0.294 79 G C -0.970 173.758 174.900 -0.286 0.000 1.369 79 G CA -0.735 44.103 45.100 -0.437 0.000 0.912 79 G HN 0.831 nan 8.290 nan 0.000 0.479 80 K N -0.404 119.800 120.400 -0.327 0.000 2.356 80 K HA 0.205 4.524 4.320 -0.002 0.000 0.195 80 K C 0.106 176.571 176.600 -0.226 0.000 1.037 80 K CA 0.596 56.783 56.287 -0.166 0.000 1.014 80 K CB 0.287 32.697 32.500 -0.151 0.000 0.815 80 K HN 0.432 nan 8.250 nan 0.000 0.507 81 D N -2.268 117.963 120.400 -0.282 0.000 2.523 81 D HA 0.205 4.844 4.640 -0.002 0.000 0.236 81 D C -0.197 175.873 176.300 -0.384 0.000 1.094 81 D CA -0.721 53.087 54.000 -0.321 0.000 0.942 81 D CB 0.780 41.529 40.800 -0.085 0.000 1.447 81 D HN -0.007 nan 8.370 nan 0.000 0.479 82 Y N 0.276 120.585 120.300 0.014 0.000 2.571 82 Y HA 0.030 4.579 4.550 -0.002 0.000 0.294 82 Y C 2.082 177.991 175.900 0.015 0.000 1.141 82 Y CA 0.156 58.269 58.100 0.022 0.000 1.308 82 Y CB -0.266 38.208 38.460 0.024 0.000 1.002 82 Y HN 0.402 nan 8.280 nan 0.000 0.551 83 N N 0.708 119.459 118.700 0.085 0.000 2.272 83 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 83 N C 1.167 176.691 175.510 0.023 0.000 1.014 83 N CA 1.058 54.138 53.050 0.049 0.000 0.870 83 N CB -0.000 38.498 38.487 0.018 0.000 0.975 83 N HN 0.203 nan 8.380 nan 0.000 0.433 84 V N 0.084 119.994 119.914 -0.007 0.000 3.602 84 V HA 0.058 4.177 4.120 -0.002 0.000 0.289 84 V C 1.494 177.601 176.094 0.022 0.000 1.265 84 V CA 0.577 62.867 62.300 -0.017 0.000 1.202 84 V CB 0.037 31.817 31.823 -0.071 0.000 1.012 84 V HN 0.174 nan 8.190 nan 0.000 0.431 85 S N -0.058 115.674 115.700 0.053 0.000 2.666 85 S HA 0.414 4.883 4.470 -0.002 0.000 0.239 85 S C 1.140 175.779 174.600 0.064 0.000 1.031 85 S CA 0.191 58.436 58.200 0.076 0.000 1.015 85 S CB 0.116 63.395 63.200 0.132 0.000 0.981 85 S HN 0.572 nan 8.310 nan 0.000 0.547 86 A N 2.885 125.736 122.820 0.051 0.000 2.550 86 A HA 0.165 4.484 4.320 -0.002 0.000 0.263 86 A C 0.570 178.173 177.584 0.032 0.000 1.065 86 A CA 0.420 52.481 52.037 0.040 0.000 0.786 86 A CB -0.547 18.470 19.000 0.029 0.000 0.985 86 A HN 0.651 nan 8.150 nan 0.000 0.518 87 N N 1.086 119.804 118.700 0.030 0.000 2.816 87 N HA -0.128 4.611 4.740 -0.002 0.000 0.247 87 N C -0.231 175.290 175.510 0.019 0.000 1.100 87 N CA 0.983 54.044 53.050 0.019 0.000 0.687 87 N CB -1.416 37.079 38.487 0.013 0.000 1.003 87 N HN 0.625 nan 8.380 nan 0.000 0.554 88 S N -0.115 115.602 115.700 0.027 0.000 2.592 88 S HA 0.244 4.713 4.470 -0.002 0.000 0.271 88 S C 1.450 176.058 174.600 0.013 0.000 1.326 88 S CA -0.162 58.055 58.200 0.028 0.000 1.024 88 S CB 1.629 64.856 63.200 0.045 0.000 0.921 88 S HN 0.192 nan 8.310 nan 0.000 0.527 89 K N 0.753 121.160 120.400 0.011 0.000 2.242 89 K HA 0.361 4.680 4.320 -0.002 0.000 0.200 89 K C -0.151 176.450 176.600 0.003 0.000 1.050 89 K CA 0.378 56.664 56.287 -0.001 0.000 0.981 89 K CB 0.112 32.612 32.500 -0.001 0.000 0.795 89 K HN 0.428 nan 8.250 nan 0.000 0.477 90 L N 0.410 121.645 121.223 0.019 0.000 2.476 90 L HA 0.429 4.768 4.340 -0.002 0.000 0.269 90 L C -1.661 175.237 176.870 0.046 0.000 0.965 90 L CA -0.749 54.109 54.840 0.029 0.000 0.845 90 L CB 2.012 44.085 42.059 0.022 0.000 1.259 90 L HN -0.268 nan 8.230 nan 0.000 0.403 91 V N 6.001 125.953 119.914 0.064 0.000 2.459 91 V HA 0.516 4.635 4.120 -0.002 0.000 0.295 91 V C -0.358 175.780 176.094 0.074 0.000 1.029 91 V CA -0.560 61.787 62.300 0.079 0.000 0.874 91 V CB 1.775 33.662 31.823 0.106 0.000 0.985 91 V HN 0.636 nan 8.190 nan 0.000 0.438 92 I N 6.370 126.978 120.570 0.064 0.000 2.448 92 I HA 0.451 4.620 4.170 -0.002 0.000 0.281 92 I C -0.482 175.668 176.117 0.054 0.000 1.027 92 I CA -0.446 60.885 61.300 0.052 0.000 1.111 92 I CB 1.361 39.382 38.000 0.035 0.000 1.236 92 I HN 0.556 nan 8.210 nan 0.000 0.452 93 I N 7.638 128.241 120.570 0.054 0.000 2.421 93 I HA 0.127 4.296 4.170 -0.002 0.000 0.291 93 I C 0.524 176.663 176.117 0.038 0.000 1.089 93 I CA 0.077 61.408 61.300 0.052 0.000 1.354 93 I CB 0.508 38.534 38.000 0.043 0.000 1.413 93 I HN 0.664 nan 8.210 nan 0.000 0.513 94 T N 2.638 117.214 114.554 0.036 0.000 3.734 94 T HA 0.679 5.029 4.350 -0.002 0.000 0.238 94 T C -0.486 174.225 174.700 0.018 0.000 1.205 94 T CA -0.595 61.518 62.100 0.023 0.000 1.606 94 T CB 0.412 69.290 68.868 0.017 0.000 0.832 94 T HN 0.675 nan 8.240 nan 0.000 0.655 95 A N -0.127 122.708 122.820 0.025 0.000 2.455 95 A HA 1.037 5.356 4.320 -0.002 0.000 0.300 95 A C 0.545 178.142 177.584 0.022 0.000 1.040 95 A CA -0.177 51.874 52.037 0.024 0.000 0.697 95 A CB 1.457 20.483 19.000 0.044 0.000 1.265 95 A HN 1.363 nan 8.150 nan 0.000 0.407 96 G N 0.064 108.873 108.800 0.015 0.000 3.358 96 G HA2 0.608 4.567 3.960 -0.002 0.000 0.106 96 G HA3 0.608 4.567 3.960 -0.002 0.000 0.106 96 G C -0.067 174.839 174.900 0.009 0.000 1.614 96 G CA 0.851 45.960 45.100 0.014 0.000 1.046 96 G HN 2.479 nan 8.290 nan 0.000 0.320 97 A N -0.156 122.669 122.820 0.009 0.000 2.171 97 A HA 0.688 5.007 4.320 -0.002 0.000 0.303 97 A C -1.005 176.587 177.584 0.015 0.000 1.009 97 A CA -0.385 51.657 52.037 0.008 0.000 1.015 97 A CB 0.500 19.507 19.000 0.011 0.000 1.372 97 A HN 0.530 nan 8.150 nan 0.000 0.355 98 R N 3.506 124.010 120.500 0.008 0.000 2.239 98 R HA 0.703 5.042 4.340 -0.002 0.000 0.332 98 R C 0.402 176.720 176.300 0.031 0.000 0.988 98 R CA -0.208 55.902 56.100 0.018 0.000 0.859 98 R CB 0.690 30.988 30.300 -0.004 0.000 1.148 98 R HN 1.343 nan 8.270 nan 0.000 0.482 99 M N 0.114 119.743 119.600 0.049 0.000 7.110 99 M HA -0.178 4.301 4.480 -0.002 0.000 0.157 99 M C -1.526 174.804 176.300 0.050 0.000 0.634 99 M CA 0.350 55.689 55.300 0.065 0.000 1.295 99 M CB -1.455 31.195 32.600 0.085 0.000 0.556 99 M HN 0.346 nan 8.290 nan 0.000 0.190 100 V N 1.372 121.317 119.914 0.051 0.000 2.850 100 V HA 0.214 4.333 4.120 -0.002 0.000 0.276 100 V C 0.317 176.423 176.094 0.021 0.000 1.467 100 V CA -0.102 62.216 62.300 0.031 0.000 0.926 100 V CB 1.632 33.464 31.823 0.016 0.000 1.131 100 V HN 1.420 nan 8.190 nan 0.000 0.453 101 S N 4.081 119.791 115.700 0.016 0.000 3.448 101 S HA 0.327 4.796 4.470 -0.002 0.000 0.408 101 S C 1.347 175.924 174.600 -0.037 0.000 1.128 101 S CA 2.096 60.293 58.200 -0.005 0.000 1.339 101 S CB -0.609 62.587 63.200 -0.007 0.000 0.915 101 S HN 2.433 nan 8.310 nan 0.000 0.546 102 G N 4.290 113.042 108.800 -0.080 0.000 3.178 102 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.200 102 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.200 102 G C 0.701 175.535 174.900 -0.111 0.000 1.831 102 G CA 0.917 45.947 45.100 -0.117 0.000 1.470 102 G HN 0.890 nan 8.290 nan 0.000 0.591 103 Q N 1.131 120.901 119.800 -0.050 0.000 1.992 103 Q HA -0.152 4.187 4.340 -0.002 0.000 0.216 103 Q C 1.290 177.286 176.000 -0.007 0.000 1.047 103 Q CA 2.808 58.599 55.803 -0.021 0.000 0.899 103 Q CB -1.339 27.402 28.738 0.004 0.000 1.021 103 Q HN 0.710 nan 8.270 nan 0.000 0.421 104 T N 1.842 116.418 114.554 0.037 0.000 2.718 104 T HA -0.024 4.325 4.350 -0.002 0.000 0.265 104 T C -0.087 174.696 174.700 0.139 0.000 1.014 104 T CA 1.077 63.258 62.100 0.135 0.000 1.172 104 T CB -0.028 68.986 68.868 0.244 0.000 1.007 104 T HN 0.388 nan 8.240 nan 0.000 0.500 105 R N 1.734 122.314 120.500 0.132 0.000 4.217 105 R HA 0.201 4.540 4.340 -0.002 0.000 0.251 105 R C -0.790 175.558 176.300 0.081 0.000 0.929 105 R CA -0.908 55.260 56.100 0.114 0.000 0.710 105 R CB -0.104 30.228 30.300 0.053 0.000 1.905 105 R HN 0.293 nan 8.270 nan 0.000 0.380 106 L N 1.291 122.547 121.223 0.056 0.000 2.978 106 L HA 0.372 4.711 4.340 -0.002 0.000 0.239 106 L C 0.215 177.105 176.870 0.034 0.000 1.293 106 L CA 0.499 55.368 54.840 0.047 0.000 1.085 106 L CB 0.028 42.112 42.059 0.042 0.000 1.432 106 L HN 0.462 nan 8.230 nan 0.000 0.512 107 D N 0.619 121.039 120.400 0.034 0.000 2.137 107 D HA -0.024 4.615 4.640 -0.002 0.000 0.202 107 D C 1.392 177.705 176.300 0.022 0.000 0.970 107 D CA 0.965 54.978 54.000 0.022 0.000 0.837 107 D CB 0.007 40.818 40.800 0.017 0.000 0.981 107 D HN 0.373 nan 8.370 nan 0.000 0.475 108 L N 1.401 122.642 121.223 0.031 0.000 2.933 108 L HA 0.067 4.406 4.340 -0.002 0.000 0.258 108 L C 1.269 178.155 176.870 0.027 0.000 1.253 108 L CA -0.132 54.725 54.840 0.029 0.000 1.096 108 L CB -0.337 41.744 42.059 0.036 0.000 1.432 108 L HN 0.199 nan 8.230 nan 0.000 0.418 109 L N -0.300 120.937 121.223 0.023 0.000 2.379 109 L HA 0.015 4.354 4.340 -0.002 0.000 0.190 109 L C 2.209 179.088 176.870 0.016 0.000 1.111 109 L CA 1.182 56.035 54.840 0.023 0.000 0.820 109 L CB -0.076 41.997 42.059 0.024 0.000 1.046 109 L HN 0.344 nan 8.230 nan 0.000 0.485 110 Q N -0.065 119.741 119.800 0.009 0.000 2.226 110 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 110 Q C 2.101 178.104 176.000 0.004 0.000 0.975 110 Q CA 1.796 57.602 55.803 0.004 0.000 0.866 110 Q CB 0.002 28.739 28.738 -0.001 0.000 0.915 110 Q HN 0.287 nan 8.270 nan 0.000 0.440 111 R N 0.003 120.507 120.500 0.006 0.000 2.091 111 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 111 R C 1.411 177.716 176.300 0.007 0.000 1.136 111 R CA 1.810 57.914 56.100 0.006 0.000 0.959 111 R CB 0.070 30.376 30.300 0.009 0.000 0.856 111 R HN 0.241 nan 8.270 nan 0.000 0.437 112 N N -0.458 118.249 118.700 0.011 0.000 2.368 112 N HA -0.105 4.634 4.740 -0.002 0.000 0.178 112 N C 1.611 177.124 175.510 0.004 0.000 1.021 112 N CA 1.051 54.108 53.050 0.011 0.000 0.875 112 N CB -0.439 38.058 38.487 0.018 0.000 1.020 112 N HN 0.095 nan 8.380 nan 0.000 0.433 113 V N 1.601 121.518 119.914 0.005 0.000 2.428 113 V HA -0.302 3.817 4.120 -0.002 0.000 0.255 113 V C 2.028 178.112 176.094 -0.016 0.000 1.080 113 V CA 2.335 64.632 62.300 -0.005 0.000 1.083 113 V CB -0.787 31.039 31.823 0.004 0.000 0.665 113 V HN 0.298 nan 8.190 nan 0.000 0.461 114 A N -0.142 122.672 122.820 -0.010 0.000 1.845 114 A HA -0.197 4.122 4.320 -0.002 0.000 0.215 114 A C 2.160 179.737 177.584 -0.011 0.000 1.195 114 A CA 2.081 54.111 52.037 -0.012 0.000 0.616 114 A CB -0.862 18.134 19.000 -0.006 0.000 0.832 114 A HN 0.585 nan 8.150 nan 0.000 0.443 115 I N -0.675 119.893 120.570 -0.003 0.000 2.181 115 I HA -0.363 3.806 4.170 -0.002 0.000 0.247 115 I C 2.447 178.559 176.117 -0.009 0.000 1.081 115 I CA 1.842 63.144 61.300 0.003 0.000 1.340 115 I CB -0.107 37.899 38.000 0.010 0.000 1.036 115 I HN 0.297 nan 8.210 nan 0.000 0.417 116 M N -0.279 119.308 119.600 -0.021 0.000 2.101 116 M HA -0.210 4.269 4.480 -0.002 0.000 0.259 116 M C 2.258 178.518 176.300 -0.067 0.000 1.083 116 M CA 1.604 56.877 55.300 -0.044 0.000 1.114 116 M CB -1.745 30.825 32.600 -0.050 0.000 1.281 116 M HN 0.128 nan 8.290 nan 0.000 0.422 117 K N -0.143 120.217 120.400 -0.067 0.000 2.192 117 K HA -0.297 4.022 4.320 -0.002 0.000 0.214 117 K C 1.717 178.267 176.600 -0.084 0.000 1.046 117 K CA 2.342 58.583 56.287 -0.077 0.000 0.937 117 K CB -0.176 32.289 32.500 -0.058 0.000 0.734 117 K HN 0.371 nan 8.250 nan 0.000 0.473 118 A N 0.493 123.273 122.820 -0.066 0.000 1.832 118 A HA -0.079 4.240 4.320 -0.002 0.000 0.214 118 A C 1.976 179.487 177.584 -0.122 0.000 1.242 118 A CA 1.280 53.278 52.037 -0.065 0.000 0.603 118 A CB -0.617 18.373 19.000 -0.017 0.000 0.902 118 A HN 0.226 nan 8.150 nan 0.000 0.455 119 I N -0.482 120.035 120.570 -0.088 0.000 2.068 119 I HA -0.194 3.975 4.170 -0.002 0.000 0.238 119 I C 2.191 178.128 176.117 -0.301 0.000 1.046 119 I CA 1.305 62.534 61.300 -0.118 0.000 1.306 119 I CB -0.972 37.041 38.000 0.021 0.000 1.023 119 I HN 0.213 nan 8.210 nan 0.000 0.399 120 V N 0.965 120.770 119.914 -0.182 0.000 2.175 120 V HA -0.088 4.032 4.120 -0.002 0.000 0.125 120 V C -1.699 174.256 176.094 -0.231 0.000 0.740 120 V CA 0.113 62.310 62.300 -0.171 0.000 1.325 120 V CB -1.198 30.556 31.823 -0.114 0.000 0.794 120 V HN 0.186 nan 8.190 nan 0.000 0.417 121 P HA -0.024 nan 4.420 nan 0.000 0.255 121 P C 0.345 177.520 177.300 -0.209 0.000 1.114 121 P CA 2.056 65.041 63.100 -0.192 0.000 0.765 121 P CB -0.747 30.840 31.700 -0.188 0.000 0.694 122 G N 1.932 110.624 108.800 -0.179 0.000 3.131 122 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.198 122 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.198 122 G C 0.974 175.771 174.900 -0.171 0.000 1.435 122 G CA 0.296 45.280 45.100 -0.194 0.000 1.016 122 G HN 0.496 nan 8.290 nan 0.000 0.499 123 V N 1.852 121.585 119.914 -0.301 0.000 2.324 123 V HA -0.151 3.968 4.120 -0.002 0.000 0.250 123 V C 2.612 178.734 176.094 0.046 0.000 1.060 123 V CA 2.669 64.920 62.300 -0.081 0.000 1.042 123 V CB -0.776 31.021 31.823 -0.042 0.000 0.650 123 V HN 1.218 nan 8.190 nan 0.000 0.450 124 I N -0.492 120.100 120.570 0.036 0.000 2.315 124 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 124 I C 2.612 178.797 176.117 0.112 0.000 1.117 124 I CA 2.256 63.646 61.300 0.149 0.000 1.404 124 I CB -0.512 37.599 38.000 0.185 0.000 1.071 124 I HN 0.498 nan 8.210 nan 0.000 0.419 125 Q N 1.221 121.049 119.800 0.047 0.000 2.234 125 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 125 Q C 1.654 177.685 176.000 0.052 0.000 0.980 125 Q CA 1.762 57.590 55.803 0.040 0.000 0.869 125 Q CB -0.056 28.690 28.738 0.013 0.000 0.912 125 Q HN 0.705 nan 8.270 nan 0.000 0.436 126 N N 0.222 118.961 118.700 0.065 0.000 2.131 126 N HA -0.060 4.679 4.740 -0.002 0.000 0.190 126 N C 0.437 175.983 175.510 0.060 0.000 1.055 126 N CA 1.239 54.330 53.050 0.068 0.000 0.853 126 N CB -0.142 38.403 38.487 0.095 0.000 1.035 126 N HN 0.044 nan 8.380 nan 0.000 0.440 127 S N 3.088 118.830 115.700 0.070 0.000 3.170 127 S HA 0.192 4.661 4.470 -0.002 0.000 0.257 127 S C -1.642 172.980 174.600 0.037 0.000 1.284 127 S CA -1.216 57.011 58.200 0.045 0.000 0.973 127 S CB 1.242 64.466 63.200 0.040 0.000 1.330 127 S HN 0.244 nan 8.310 nan 0.000 0.493 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C 0.038 177.279 177.300 -0.098 0.000 1.150 128 P CA 1.400 64.519 63.100 0.031 0.000 0.843 128 P CB 0.091 31.806 31.700 0.026 0.000 0.787 129 D N -0.465 119.855 120.400 -0.134 0.000 2.427 129 D HA 0.057 4.696 4.640 -0.002 0.000 0.224 129 D C 0.985 177.126 176.300 -0.264 0.000 1.157 129 D CA -0.162 53.706 54.000 -0.221 0.000 0.828 129 D CB -0.787 39.942 40.800 -0.119 0.000 0.974 129 D HN 0.305 nan 8.370 nan 0.000 0.498 130 C N 0.495 119.638 119.300 -0.262 0.000 2.779 130 C HA 0.428 4.887 4.460 -0.002 0.000 0.334 130 C C 0.451 175.303 174.990 -0.230 0.000 1.406 130 C CA -0.786 58.138 59.018 -0.155 0.000 2.281 130 C CB 0.403 28.134 27.740 -0.015 0.000 2.437 130 C HN 0.188 nan 8.230 nan 0.000 0.748 131 K N 0.967 121.328 120.400 -0.065 0.000 2.471 131 K HA 0.731 5.050 4.320 -0.002 0.000 0.252 131 K C -1.401 175.252 176.600 0.089 0.000 0.938 131 K CA -0.596 55.688 56.287 -0.004 0.000 0.796 131 K CB 1.012 33.508 32.500 -0.006 0.000 1.161 131 K HN 0.809 nan 8.250 nan 0.000 0.425 132 I N 5.075 125.747 120.570 0.171 0.000 2.433 132 I HA 0.403 4.572 4.170 -0.002 0.000 0.292 132 I C -0.290 175.899 176.117 0.120 0.000 1.001 132 I CA -1.012 60.383 61.300 0.159 0.000 1.119 132 I CB 1.752 39.875 38.000 0.205 0.000 1.289 132 I HN 0.443 nan 8.210 nan 0.000 0.438 133 I N 5.981 126.599 120.570 0.081 0.000 2.336 133 I HA 0.366 4.535 4.170 -0.002 0.000 0.292 133 I C -0.462 175.685 176.117 0.049 0.000 0.991 133 I CA -0.864 60.468 61.300 0.053 0.000 1.227 133 I CB 1.715 39.730 38.000 0.025 0.000 1.366 133 I HN 0.236 nan 8.210 nan 0.000 0.466 134 V N 7.342 127.281 119.914 0.042 0.000 2.370 134 V HA 0.183 4.302 4.120 -0.002 0.000 0.283 134 V C 0.664 176.765 176.094 0.011 0.000 1.023 134 V CA -0.286 62.033 62.300 0.031 0.000 0.857 134 V CB 1.724 33.566 31.823 0.032 0.000 0.985 134 V HN 0.655 nan 8.190 nan 0.000 0.443 135 V N 2.859 122.778 119.914 0.009 0.000 3.085 135 V HA -0.059 4.061 4.120 -0.002 0.000 0.245 135 V C 2.355 178.449 176.094 0.001 0.000 1.114 135 V CA 1.347 63.642 62.300 -0.008 0.000 1.108 135 V CB -0.219 31.604 31.823 -0.001 0.000 0.798 135 V HN 1.014 nan 8.190 nan 0.000 0.471 136 T N 0.256 114.819 114.554 0.016 0.000 2.364 136 T HA -0.412 3.937 4.350 -0.002 0.000 0.234 136 T C 1.401 176.126 174.700 0.040 0.000 1.421 136 T CA 2.965 65.081 62.100 0.026 0.000 1.176 136 T CB -0.401 68.483 68.868 0.026 0.000 0.859 136 T HN 0.538 nan 8.240 nan 0.000 0.407 137 N N -1.521 117.211 118.700 0.053 0.000 2.297 137 N HA 0.136 4.875 4.740 -0.002 0.000 0.311 137 N C -2.232 173.366 175.510 0.147 0.000 0.755 137 N CA 0.188 53.294 53.050 0.093 0.000 0.725 137 N CB 0.825 39.365 38.487 0.088 0.000 2.195 137 N HN 0.291 nan 8.380 nan 0.000 1.138 138 P HA -0.220 nan 4.420 nan 0.000 0.121 138 P C 1.001 178.349 177.300 0.079 0.000 0.700 138 P CA 1.458 64.610 63.100 0.087 0.000 0.376 138 P CB -0.991 30.752 31.700 0.071 0.000 0.368 139 V N -3.079 116.886 119.914 0.085 0.000 2.278 139 V HA -0.321 3.798 4.120 -0.002 0.000 0.251 139 V C 1.922 178.058 176.094 0.070 0.000 1.062 139 V CA 2.591 64.925 62.300 0.057 0.000 1.038 139 V CB -1.058 30.778 31.823 0.022 0.000 0.646 139 V HN 0.106 nan 8.190 nan 0.000 0.447 140 D N 1.401 121.861 120.400 0.101 0.000 2.119 140 D HA -0.152 4.487 4.640 -0.002 0.000 0.199 140 D C 2.287 178.652 176.300 0.108 0.000 0.987 140 D CA 2.249 56.325 54.000 0.127 0.000 0.858 140 D CB -0.406 40.477 40.800 0.138 0.000 1.008 140 D HN 0.518 nan 8.370 nan 0.000 0.450 141 I N 0.825 121.460 120.570 0.108 0.000 2.399 141 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 141 I C 2.537 178.735 176.117 0.135 0.000 1.146 141 I CA 0.896 62.271 61.300 0.125 0.000 1.412 141 I CB -0.497 37.554 38.000 0.085 0.000 1.076 141 I HN 0.009 nan 8.210 nan 0.000 0.432 142 L N 0.012 121.278 121.223 0.072 0.000 2.102 142 L HA -0.084 4.255 4.340 -0.002 0.000 0.202 142 L C 2.697 179.556 176.870 -0.018 0.000 1.076 142 L CA 1.170 56.028 54.840 0.030 0.000 0.761 142 L CB -1.040 41.037 42.059 0.029 0.000 0.921 142 L HN 0.140 nan 8.230 nan 0.000 0.444 143 T N -0.509 114.027 114.554 -0.030 0.000 2.653 143 T HA -0.319 4.030 4.350 -0.002 0.000 0.268 143 T C 1.676 176.189 174.700 -0.312 0.000 1.035 143 T CA 2.189 64.224 62.100 -0.109 0.000 1.154 143 T CB -0.441 68.393 68.868 -0.057 0.000 0.862 143 T HN 0.363 nan 8.240 nan 0.000 0.441 144 Y N 1.605 121.597 120.300 -0.512 0.000 2.089 144 Y HA -0.211 4.338 4.550 -0.002 0.000 0.282 144 Y C 2.331 178.151 175.900 -0.134 0.000 1.139 144 Y CA 1.301 59.076 58.100 -0.543 0.000 1.123 144 Y CB -0.708 37.616 38.460 -0.226 0.000 0.980 144 Y HN -0.032 nan 8.280 nan 0.000 0.493 145 V N 0.702 120.523 119.914 -0.155 0.000 2.218 145 V HA -0.434 3.685 4.120 -0.002 0.000 0.251 145 V C 2.593 178.546 176.094 -0.234 0.000 1.057 145 V CA 2.781 64.962 62.300 -0.199 0.000 1.022 145 V CB -1.582 30.209 31.823 -0.052 0.000 0.645 145 V HN 0.600 nan 8.190 nan 0.000 0.451 146 V N -1.623 118.196 119.914 -0.157 0.000 2.252 146 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 146 V C 2.094 178.070 176.094 -0.196 0.000 1.056 146 V CA 2.474 64.679 62.300 -0.158 0.000 1.022 146 V CB -1.504 30.264 31.823 -0.091 0.000 0.641 146 V HN 0.689 nan 8.190 nan 0.000 0.445 147 W N 1.768 122.868 121.300 -0.334 0.000 2.290 147 W HA -0.291 4.368 4.660 -0.002 0.000 0.328 147 W C 2.533 178.893 176.519 -0.267 0.000 1.272 147 W CA 2.900 60.078 57.345 -0.277 0.000 1.262 147 W CB -0.593 28.669 29.460 -0.329 0.000 1.151 147 W HN 0.209 nan 8.180 nan 0.000 0.473 148 K N -0.170 119.925 120.400 -0.508 0.000 1.985 148 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 148 K C 2.083 178.385 176.600 -0.496 0.000 1.047 148 K CA 2.069 57.965 56.287 -0.651 0.000 0.932 148 K CB -1.070 31.083 32.500 -0.579 0.000 0.716 148 K HN 0.214 nan 8.250 nan 0.000 0.439 149 I N 0.373 120.716 120.570 -0.379 0.000 2.493 149 I HA -0.203 3.966 4.170 -0.002 0.000 0.254 149 I C 1.911 177.833 176.117 -0.326 0.000 1.160 149 I CA 1.178 62.301 61.300 -0.295 0.000 1.445 149 I CB -0.240 37.625 38.000 -0.224 0.000 1.086 149 I HN 0.342 nan 8.210 nan 0.000 0.433 150 S N -0.252 115.191 115.700 -0.428 0.000 2.339 150 S HA 0.256 4.725 4.470 -0.002 0.000 0.213 150 S C 1.793 176.067 174.600 -0.543 0.000 1.033 150 S CA 0.558 58.419 58.200 -0.565 0.000 0.950 150 S CB -0.389 62.280 63.200 -0.884 0.000 0.893 150 S HN 0.671 nan 8.310 nan 0.000 0.492 151 G N 1.008 109.456 108.800 -0.586 0.000 2.131 151 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.201 151 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.201 151 G C -0.170 174.618 174.900 -0.186 0.000 1.000 151 G CA -0.027 44.816 45.100 -0.429 0.000 0.680 151 G HN 0.834 nan 8.290 nan 0.000 0.514 152 F N -0.538 119.371 119.950 -0.068 0.000 2.483 152 F HA 0.822 5.348 4.527 -0.001 0.000 0.329 152 F C -1.835 174.082 175.800 0.196 0.000 1.064 152 F CA -4.024 54.005 58.000 0.050 0.000 0.986 152 F CB 0.058 39.090 39.000 0.053 0.000 1.218 152 F HN -0.077 nan 8.300 nan 0.000 0.484 153 P HA -0.070 nan 4.420 nan 0.000 0.258 153 P C -0.066 177.536 177.300 0.503 0.000 1.172 153 P CA 0.144 63.510 63.100 0.443 0.000 0.762 153 P CB 0.887 32.751 31.700 0.273 0.000 0.764 154 V N 3.639 123.896 119.914 0.571 0.000 2.788 154 V HA 0.277 4.396 4.120 -0.002 0.000 0.307 154 V C 1.361 177.622 176.094 0.278 0.000 1.069 154 V CA 2.133 64.660 62.300 0.379 0.000 1.173 154 V CB 0.085 31.997 31.823 0.148 0.000 0.925 154 V HN 1.018 nan 8.190 nan 0.000 0.492 155 G N 5.987 114.933 108.800 0.243 0.000 3.435 155 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.197 155 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.197 155 G C 1.008 176.004 174.900 0.160 0.000 1.497 155 G CA 0.309 45.508 45.100 0.166 0.000 1.043 155 G HN 0.627 nan 8.290 nan 0.000 0.466 156 R N 0.352 120.974 120.500 0.203 0.000 2.057 156 R HA 0.179 4.518 4.340 -0.002 0.000 0.229 156 R C 0.866 177.333 176.300 0.278 0.000 1.136 156 R CA 1.384 57.592 56.100 0.180 0.000 0.952 156 R CB -0.333 30.018 30.300 0.085 0.000 0.848 156 R HN 0.305 nan 8.270 nan 0.000 0.430 157 V N 4.046 124.195 119.914 0.392 0.000 2.356 157 V HA 0.199 4.318 4.120 -0.002 0.000 0.258 157 V C 0.253 176.503 176.094 0.260 0.000 1.065 157 V CA 0.200 62.708 62.300 0.347 0.000 0.935 157 V CB 0.141 32.214 31.823 0.416 0.000 1.061 157 V HN 0.136 nan 8.190 nan 0.000 0.484 158 I N 3.045 123.729 120.570 0.189 0.000 3.067 158 I HA 0.927 5.097 4.170 -0.002 0.000 0.312 158 I C 0.530 176.712 176.117 0.108 0.000 1.073 158 I CA -0.871 60.519 61.300 0.151 0.000 1.016 158 I CB 2.292 40.362 38.000 0.116 0.000 1.227 158 I HN 0.558 nan 8.210 nan 0.000 0.456 159 G N 0.065 108.920 108.800 0.092 0.000 2.682 159 G HA2 0.381 4.340 3.960 -0.002 0.000 0.300 159 G HA3 0.381 4.340 3.960 -0.002 0.000 0.300 159 G C 0.421 175.331 174.900 0.017 0.000 1.391 159 G CA 0.019 45.151 45.100 0.053 0.000 0.990 159 G HN 0.750 nan 8.290 nan 0.000 0.501 160 S N 1.114 116.797 115.700 -0.029 0.000 2.421 160 S HA -0.088 4.381 4.470 -0.002 0.000 0.239 160 S C 2.288 176.820 174.600 -0.113 0.000 1.054 160 S CA 1.841 59.989 58.200 -0.087 0.000 1.035 160 S CB -1.011 62.101 63.200 -0.146 0.000 0.840 160 S HN 2.544 nan 8.310 nan 0.000 0.475 161 G N 0.975 109.724 108.800 -0.086 0.000 2.660 161 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.338 161 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.338 161 G C 0.841 175.685 174.900 -0.093 0.000 1.336 161 G CA 0.898 45.976 45.100 -0.037 0.000 0.990 161 G HN 1.188 nan 8.290 nan 0.000 0.537 162 C N 0.309 119.605 119.300 -0.006 0.000 3.038 162 C HA 0.328 4.787 4.460 -0.002 0.000 0.279 162 C C 2.168 177.134 174.990 -0.040 0.000 1.276 162 C CA 0.333 59.362 59.018 0.017 0.000 1.697 162 C CB -1.128 26.625 27.740 0.022 0.000 2.032 162 C HN 0.807 nan 8.230 nan 0.000 0.636 163 N N 2.058 120.730 118.700 -0.046 0.000 2.069 163 N HA -0.195 4.544 4.740 -0.002 0.000 0.196 163 N C 1.463 176.945 175.510 -0.047 0.000 1.024 163 N CA 1.610 54.635 53.050 -0.040 0.000 0.869 163 N CB -0.345 38.145 38.487 0.005 0.000 1.035 163 N HN 0.568 nan 8.380 nan 0.000 0.434 164 L N 0.521 121.719 121.223 -0.042 0.000 1.934 164 L HA -0.307 4.032 4.340 -0.002 0.000 0.227 164 L C 1.771 178.658 176.870 0.028 0.000 1.084 164 L CA 2.185 57.018 54.840 -0.011 0.000 0.790 164 L CB -0.755 41.269 42.059 -0.058 0.000 0.896 164 L HN 0.383 nan 8.230 nan 0.000 0.437 165 D N -0.341 120.097 120.400 0.063 0.000 2.160 165 D HA -0.221 4.418 4.640 -0.002 0.000 0.189 165 D C 2.093 178.415 176.300 0.037 0.000 1.003 165 D CA 2.079 56.110 54.000 0.052 0.000 0.846 165 D CB -0.383 40.444 40.800 0.044 0.000 0.949 165 D HN 0.406 nan 8.370 nan 0.000 0.446 166 S N 1.207 116.887 115.700 -0.033 0.000 2.380 166 S HA -0.221 4.248 4.470 -0.002 0.000 0.229 166 S C 2.178 176.814 174.600 0.059 0.000 1.043 166 S CA 1.551 59.732 58.200 -0.032 0.000 1.038 166 S CB -0.383 62.642 63.200 -0.292 0.000 0.872 166 S HN 0.458 nan 8.310 nan 0.000 0.456 167 A N 1.648 124.473 122.820 0.008 0.000 1.897 167 A HA -0.007 4.312 4.320 -0.002 0.000 0.215 167 A C 2.171 179.824 177.584 0.115 0.000 1.181 167 A CA 1.166 53.219 52.037 0.027 0.000 0.620 167 A CB -0.535 18.469 19.000 0.006 0.000 0.821 167 A HN 0.379 nan 8.150 nan 0.000 0.443 168 R N -1.912 118.667 120.500 0.132 0.000 2.105 168 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 168 R C 1.894 178.368 176.300 0.290 0.000 1.135 168 R CA 1.745 57.960 56.100 0.192 0.000 0.967 168 R CB -0.376 30.003 30.300 0.132 0.000 0.861 168 R HN 0.571 nan 8.270 nan 0.000 0.442 169 F N 1.006 120.985 119.950 0.048 0.000 2.022 169 F HA -0.112 4.413 4.527 -0.002 0.000 0.293 169 F C 2.272 178.081 175.800 0.016 0.000 1.142 169 F CA 1.472 59.481 58.000 0.016 0.000 1.177 169 F CB -0.556 38.417 39.000 -0.044 0.000 0.982 169 F HN -0.220 nan 8.300 nan 0.000 0.473 170 R N -1.010 119.467 120.500 -0.039 0.000 2.174 170 R HA -0.279 4.060 4.340 -0.002 0.000 0.253 170 R C 2.111 178.384 176.300 -0.045 0.000 1.165 170 R CA 2.178 58.185 56.100 -0.155 0.000 0.984 170 R CB -1.071 29.159 30.300 -0.117 0.000 0.873 170 R HN 0.626 nan 8.270 nan 0.000 0.456 171 Y N 0.930 121.210 120.300 -0.033 0.000 2.122 171 Y HA -0.309 4.241 4.550 -0.000 0.000 0.249 171 Y C 1.886 177.794 175.900 0.012 0.000 1.070 171 Y CA 1.895 59.993 58.100 -0.004 0.000 1.059 171 Y CB -0.574 37.898 38.460 0.020 0.000 0.988 171 Y HN -0.079 nan 8.280 nan 0.000 0.480 172 L N 0.555 121.425 121.223 -0.588 0.000 2.011 172 L HA -0.367 3.972 4.340 -0.002 0.000 0.225 172 L C 2.639 179.359 176.870 -0.250 0.000 1.084 172 L CA 2.034 56.539 54.840 -0.559 0.000 0.791 172 L CB -1.066 40.908 42.059 -0.143 0.000 0.898 172 L HN 0.547 nan 8.230 nan 0.000 0.440 173 I N 0.007 120.503 120.570 -0.124 0.000 2.113 173 I HA -0.331 3.838 4.170 -0.002 0.000 0.242 173 I C 2.367 178.495 176.117 0.018 0.000 1.057 173 I CA 2.004 63.295 61.300 -0.015 0.000 1.314 173 I CB -0.440 37.367 38.000 -0.322 0.000 1.022 173 I HN 0.369 nan 8.210 nan 0.000 0.408 174 G N -0.794 107.963 108.800 -0.073 0.000 2.509 174 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 174 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 174 G C 1.461 176.335 174.900 -0.042 0.000 1.124 174 G CA 0.560 45.640 45.100 -0.034 0.000 0.776 174 G HN 0.552 nan 8.290 nan 0.000 0.547 175 E N 0.041 120.154 120.200 -0.145 0.000 2.333 175 E HA -0.108 4.241 4.350 -0.002 0.000 0.198 175 E C 2.096 178.656 176.600 -0.067 0.000 1.007 175 E CA 0.859 57.163 56.400 -0.160 0.000 0.845 175 E CB 0.009 29.492 29.700 -0.361 0.000 0.766 175 E HN 0.383 nan 8.360 nan 0.000 0.507 176 K N -0.653 119.738 120.400 -0.016 0.000 2.287 176 K HA 0.148 4.467 4.320 -0.002 0.000 0.199 176 K C 1.943 178.579 176.600 0.060 0.000 1.061 176 K CA 0.121 56.412 56.287 0.007 0.000 0.976 176 K CB 0.345 32.830 32.500 -0.025 0.000 0.898 176 K HN 0.064 nan 8.250 nan 0.000 0.492 177 L N -0.680 120.604 121.223 0.103 0.000 2.179 177 L HA 0.158 4.497 4.340 -0.002 0.000 0.208 177 L C 0.856 177.757 176.870 0.052 0.000 1.096 177 L CA 0.677 55.574 54.840 0.095 0.000 0.779 177 L CB -0.177 41.945 42.059 0.104 0.000 0.922 177 L HN 0.380 nan 8.230 nan 0.000 0.443 178 G N 0.859 109.681 108.800 0.037 0.000 2.414 178 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.256 178 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.256 178 G C -0.504 174.413 174.900 0.029 0.000 1.128 178 G CA -0.122 44.995 45.100 0.028 0.000 0.944 178 G HN 0.076 nan 8.290 nan 0.000 0.500 179 V N 0.261 120.192 119.914 0.028 0.000 2.888 179 V HA 0.409 4.528 4.120 -0.002 0.000 0.309 179 V C 0.515 176.618 176.094 0.014 0.000 1.114 179 V CA -1.213 61.101 62.300 0.023 0.000 0.940 179 V CB 2.013 33.852 31.823 0.026 0.000 1.021 179 V HN 0.487 nan 8.190 nan 0.000 0.426 180 N N 4.958 123.665 118.700 0.011 0.000 2.492 180 N HA 0.144 4.883 4.740 -0.002 0.000 0.260 180 N C -1.650 173.841 175.510 -0.031 0.000 1.215 180 N CA -1.195 51.858 53.050 0.006 0.000 0.923 180 N CB 1.568 40.061 38.487 0.010 0.000 1.092 180 N HN 0.458 nan 8.380 nan 0.000 0.448 181 P HA -0.076 nan 4.420 nan 0.000 0.239 181 P C 0.882 178.097 177.300 -0.143 0.000 1.184 181 P CA 0.952 64.014 63.100 -0.063 0.000 0.760 181 P CB 0.215 31.926 31.700 0.019 0.000 0.884 182 T N -3.180 111.296 114.554 -0.129 0.000 3.033 182 T HA 0.088 4.437 4.350 -0.002 0.000 0.248 182 T C 1.845 176.395 174.700 -0.250 0.000 1.040 182 T CA 0.842 62.853 62.100 -0.148 0.000 1.133 182 T CB -0.605 68.236 68.868 -0.046 0.000 0.895 182 T HN -0.071 nan 8.240 nan 0.000 0.465 183 S N -0.205 115.402 115.700 -0.155 0.000 2.575 183 S HA 0.318 4.787 4.470 -0.002 0.000 0.215 183 S C 0.253 174.819 174.600 -0.057 0.000 0.966 183 S CA -0.503 57.673 58.200 -0.040 0.000 0.911 183 S CB -0.500 62.711 63.200 0.018 0.000 0.780 183 S HN 0.704 nan 8.310 nan 0.000 0.514 184 C N 1.693 120.851 119.300 -0.237 0.000 2.529 184 C HA 0.672 5.131 4.460 -0.002 0.000 0.329 184 C C -0.381 174.382 174.990 -0.378 0.000 1.194 184 C CA -1.136 57.806 59.018 -0.127 0.000 1.779 184 C CB 0.988 28.661 27.740 -0.112 0.000 2.322 184 C HN 0.487 nan 8.230 nan 0.000 0.500 185 H N -0.024 119.035 119.070 -0.018 0.000 2.851 185 H HA 0.711 5.266 4.556 -0.002 0.000 0.372 185 H C -0.165 175.186 175.328 0.037 0.000 1.158 185 H CA -0.340 55.739 56.048 0.051 0.000 1.159 185 H CB 2.391 32.235 29.762 0.138 0.000 1.757 185 H HN 1.007 nan 8.280 nan 0.000 0.546 186 G N 0.926 109.856 108.800 0.217 0.000 2.616 186 G HA2 0.276 4.235 3.960 -0.002 0.000 0.294 186 G HA3 0.276 4.235 3.960 -0.002 0.000 0.294 186 G C -2.243 172.955 174.900 0.497 0.000 1.489 186 G CA -0.705 44.553 45.100 0.263 0.000 0.836 186 G HN 0.440 nan 8.290 nan 0.000 0.527 187 W N 1.373 122.828 121.300 0.258 0.000 2.785 187 W HA 0.589 5.248 4.660 -0.001 0.000 0.333 187 W C -1.081 175.358 176.519 -0.133 0.000 1.062 187 W CA -0.663 56.727 57.345 0.076 0.000 1.233 187 W CB 2.466 31.931 29.460 0.009 0.000 1.413 187 W HN 0.391 nan 8.180 nan 0.000 0.489 188 V N 6.962 126.771 119.914 -0.175 0.000 2.444 188 V HA 0.433 4.552 4.120 -0.002 0.000 0.294 188 V C 0.203 176.218 176.094 -0.132 0.000 1.022 188 V CA -0.647 61.445 62.300 -0.346 0.000 0.850 188 V CB 1.164 32.641 31.823 -0.577 0.000 0.992 188 V HN 0.340 nan 8.190 nan 0.000 0.426 189 L N 2.661 123.831 121.223 -0.088 0.000 2.192 189 L HA 1.067 5.406 4.340 -0.002 0.000 0.250 189 L C 0.778 177.629 176.870 -0.031 0.000 1.114 189 L CA -0.075 54.755 54.840 -0.018 0.000 1.065 189 L CB 0.283 42.369 42.059 0.045 0.000 1.609 189 L HN 0.873 nan 8.230 nan 0.000 0.495 190 G N 0.551 109.349 108.800 -0.003 0.000 2.669 190 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.250 190 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.250 190 G C -0.246 174.682 174.900 0.047 0.000 1.247 190 G CA 0.456 45.566 45.100 0.017 0.000 0.958 190 G HN 1.109 nan 8.290 nan 0.000 0.559 191 E N 0.233 120.461 120.200 0.046 0.000 2.250 191 E HA 0.562 4.911 4.350 -0.002 0.000 0.269 191 E C -0.493 176.144 176.600 0.062 0.000 1.018 191 E CA -0.589 55.849 56.400 0.064 0.000 0.873 191 E CB 0.944 30.673 29.700 0.049 0.000 1.134 191 E HN 0.698 nan 8.360 nan 0.000 0.403 192 H N 2.282 121.359 119.070 0.011 0.000 2.741 192 H HA 0.455 5.011 4.556 -0.001 0.000 0.261 192 H C -0.010 175.306 175.328 -0.020 0.000 1.365 192 H CA 0.774 56.815 56.048 -0.011 0.000 1.266 192 H CB 0.172 29.933 29.762 -0.003 0.000 1.485 192 H HN 0.696 nan 8.280 nan 0.000 0.529 193 G N 2.969 111.529 108.800 -0.400 0.000 2.060 193 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.060 193 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.060 193 G C -0.205 174.599 174.900 -0.161 0.000 0.724 193 G CA 0.124 45.037 45.100 -0.310 0.000 1.129 193 G HN 0.454 nan 8.290 nan 0.000 0.374 194 D N 0.703 121.080 120.400 -0.037 0.000 2.469 194 D HA 0.246 4.885 4.640 -0.002 0.000 0.213 194 D C 0.803 177.128 176.300 0.042 0.000 1.135 194 D CA 0.402 54.411 54.000 0.015 0.000 0.834 194 D CB 1.117 41.963 40.800 0.075 0.000 1.009 194 D HN 0.169 nan 8.370 nan 0.000 0.507 195 S N 0.459 116.181 115.700 0.035 0.000 2.537 195 S HA 0.120 4.589 4.470 -0.002 0.000 0.246 195 S C 0.486 175.116 174.600 0.050 0.000 1.036 195 S CA -0.317 57.913 58.200 0.050 0.000 1.041 195 S CB 0.452 63.679 63.200 0.045 0.000 0.799 195 S HN -0.051 nan 8.310 nan 0.000 0.456 196 S N 2.404 118.154 115.700 0.084 0.000 2.405 196 S HA 0.215 4.684 4.470 -0.002 0.000 0.291 196 S C 0.008 174.599 174.600 -0.014 0.000 1.137 196 S CA -0.300 57.946 58.200 0.076 0.000 1.061 196 S CB 0.862 64.139 63.200 0.127 0.000 1.001 196 S HN 0.372 nan 8.310 nan 0.000 0.507 197 V N 7.880 127.718 119.914 -0.127 0.000 2.389 197 V HA 0.341 4.460 4.120 -0.002 0.000 0.264 197 V C -1.905 173.947 176.094 -0.403 0.000 1.049 197 V CA -2.269 59.873 62.300 -0.263 0.000 0.932 197 V CB 0.808 32.550 31.823 -0.135 0.000 1.011 197 V HN 0.564 nan 8.190 nan 0.000 0.475 198 P HA 0.146 nan 4.420 nan 0.000 0.285 198 P C -0.259 176.754 177.300 -0.478 0.000 1.282 198 P CA 0.084 62.688 63.100 -0.827 0.000 0.778 198 P CB 0.600 31.522 31.700 -1.298 0.000 1.222 199 I N -5.895 114.468 120.570 -0.344 0.000 2.787 199 I HA 0.298 4.468 4.170 -0.002 0.000 0.275 199 I C 0.531 176.643 176.117 -0.009 0.000 1.371 199 I CA -0.757 60.470 61.300 -0.122 0.000 0.949 199 I CB -0.106 37.861 38.000 -0.055 0.000 1.407 199 I HN 0.186 nan 8.210 nan 0.000 0.557 200 W N 2.400 123.734 121.300 0.057 0.000 2.305 200 W HA -0.299 4.361 4.660 -0.000 0.000 0.308 200 W C 2.915 179.441 176.519 0.013 0.000 1.226 200 W CA 2.305 59.681 57.345 0.052 0.000 1.253 200 W CB -0.494 28.977 29.460 0.020 0.000 1.146 200 W HN 0.742 nan 8.180 nan 0.000 0.507 201 S N 0.181 116.006 115.700 0.209 0.000 2.414 201 S HA -0.202 4.267 4.470 -0.002 0.000 0.241 201 S C 1.415 176.059 174.600 0.074 0.000 1.079 201 S CA 1.631 59.893 58.200 0.103 0.000 1.087 201 S CB -1.019 62.210 63.200 0.048 0.000 0.927 201 S HN 0.225 nan 8.310 nan 0.000 0.456 202 G N 0.475 109.319 108.800 0.073 0.000 4.373 202 G HA2 0.587 4.546 3.960 -0.002 0.000 0.337 202 G HA3 0.587 4.546 3.960 -0.002 0.000 0.337 202 G C -1.167 173.789 174.900 0.094 0.000 1.442 202 G CA -0.392 44.736 45.100 0.047 0.000 1.150 202 G HN 0.365 nan 8.290 nan 0.000 0.517 203 V N 3.087 123.059 119.914 0.097 0.000 2.385 203 V HA 0.241 4.360 4.120 -0.002 0.000 0.277 203 V C 0.042 176.167 176.094 0.052 0.000 1.012 203 V CA -1.140 61.220 62.300 0.099 0.000 0.832 203 V CB 0.426 32.330 31.823 0.136 0.000 1.028 203 V HN 0.636 nan 8.190 nan 0.000 0.436 204 N N 2.818 121.562 118.700 0.072 0.000 2.366 204 N HA 0.642 5.381 4.740 -0.002 0.000 0.277 204 N C -0.537 175.030 175.510 0.095 0.000 1.275 204 N CA -0.557 52.525 53.050 0.055 0.000 0.964 204 N CB 1.635 40.125 38.487 0.005 0.000 1.167 204 N HN 0.315 nan 8.380 nan 0.000 0.568 205 V N -0.952 119.020 119.914 0.098 0.000 5.866 205 V HA 0.260 4.379 4.120 -0.002 0.000 0.824 205 V C -0.138 175.993 176.094 0.062 0.000 2.317 205 V CA 0.152 62.512 62.300 0.101 0.000 4.281 205 V CB -0.725 31.128 31.823 0.049 0.000 0.223 205 V HN 1.008 nan 8.190 nan 0.000 0.620 206 A N -0.232 122.613 122.820 0.043 0.000 3.545 206 A HA 0.648 4.967 4.320 -0.002 0.000 0.088 206 A C 0.490 178.042 177.584 -0.053 0.000 1.304 206 A CA 0.746 52.783 52.037 0.001 0.000 1.228 206 A CB -0.730 18.272 19.000 0.004 0.000 0.906 206 A HN 1.882 nan 8.150 nan 0.000 0.426 207 G N -0.910 107.862 108.800 -0.047 0.000 2.695 207 G HA2 0.642 4.601 3.960 -0.002 0.000 0.290 207 G HA3 0.642 4.601 3.960 -0.002 0.000 0.290 207 G C -0.987 173.881 174.900 -0.052 0.000 1.410 207 G CA 0.177 45.236 45.100 -0.067 0.000 0.844 207 G HN 1.264 nan 8.290 nan 0.000 0.478 208 V N 1.168 121.046 119.914 -0.061 0.000 2.470 208 V HA 0.430 4.549 4.120 -0.002 0.000 0.276 208 V C 1.317 177.389 176.094 -0.037 0.000 1.040 208 V CA 0.981 63.252 62.300 -0.048 0.000 1.008 208 V CB 0.021 31.808 31.823 -0.060 0.000 0.990 208 V HN 1.186 nan 8.190 nan 0.000 0.477 209 T N 1.857 116.394 114.554 -0.027 0.000 11.472 209 T HA -0.256 4.093 4.350 -0.002 0.000 0.387 209 T C 0.764 175.453 174.700 -0.020 0.000 1.670 209 T CA 1.564 63.651 62.100 -0.022 0.000 2.698 209 T CB -1.008 67.847 68.868 -0.022 0.000 2.581 209 T HN 0.508 nan 8.240 nan 0.000 0.809 210 L N 0.978 122.187 121.223 -0.023 0.000 2.460 210 L HA 0.162 4.502 4.340 -0.002 0.000 0.166 210 L C 0.719 177.579 176.870 -0.017 0.000 1.296 210 L CA 0.669 55.497 54.840 -0.020 0.000 2.800 210 L CB -0.062 41.983 42.059 -0.024 0.000 2.761 210 L HN 0.154 nan 8.230 nan 0.000 0.936 211 K N 1.397 121.787 120.400 -0.015 0.000 2.127 211 K HA 0.082 4.401 4.320 -0.002 0.000 0.261 211 K C -0.534 176.059 176.600 -0.012 0.000 1.129 211 K CA -0.091 56.190 56.287 -0.010 0.000 0.993 211 K CB 0.389 32.888 32.500 -0.001 0.000 1.410 211 K HN 0.282 nan 8.250 nan 0.000 0.380 212 S N 3.049 118.740 115.700 -0.015 0.000 2.525 212 S HA 0.171 4.640 4.470 -0.002 0.000 0.278 212 S C 1.227 175.813 174.600 -0.024 0.000 1.234 212 S CA -0.821 57.372 58.200 -0.011 0.000 1.058 212 S CB 0.624 63.818 63.200 -0.011 0.000 0.983 212 S HN 0.481 nan 8.310 nan 0.000 0.495 213 L N 4.794 125.996 121.223 -0.034 0.000 2.551 213 L HA 0.006 4.345 4.340 -0.002 0.000 0.228 213 L C 2.070 178.879 176.870 -0.102 0.000 1.153 213 L CA 1.077 55.855 54.840 -0.102 0.000 0.851 213 L CB -1.593 40.351 42.059 -0.192 0.000 0.959 213 L HN 0.812 nan 8.230 nan 0.000 0.451 214 N N 0.402 119.071 118.700 -0.052 0.000 2.109 214 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 214 N C -0.810 174.676 175.510 -0.038 0.000 1.034 214 N CA 1.043 54.066 53.050 -0.045 0.000 0.846 214 N CB -0.195 38.286 38.487 -0.010 0.000 1.010 214 N HN 0.214 nan 8.380 nan 0.000 0.425 215 P HA -0.084 nan 4.420 nan 0.000 0.223 215 P C 0.256 177.547 177.300 -0.016 0.000 1.144 215 P CA 1.233 64.322 63.100 -0.018 0.000 0.783 215 P CB 0.136 31.828 31.700 -0.014 0.000 0.771 216 A N -0.585 122.223 122.820 -0.021 0.000 2.229 216 A HA 0.222 4.541 4.320 -0.002 0.000 0.211 216 A C 1.122 178.703 177.584 -0.006 0.000 1.193 216 A CA -0.405 51.628 52.037 -0.007 0.000 0.879 216 A CB -0.668 18.333 19.000 0.002 0.000 0.911 216 A HN 0.112 nan 8.150 nan 0.000 0.492 217 I N 1.256 121.806 120.570 -0.033 0.000 2.831 217 I HA -0.283 3.886 4.170 -0.002 0.000 0.126 217 I C 0.950 177.066 176.117 -0.003 0.000 0.894 217 I CA 0.410 61.682 61.300 -0.046 0.000 2.782 217 I CB -0.357 37.617 38.000 -0.043 0.000 0.649 217 I HN 0.245 nan 8.210 nan 0.000 0.351 218 G N 4.184 113.015 108.800 0.052 0.000 3.295 218 G HA2 0.269 4.228 3.960 -0.002 0.000 0.231 218 G HA3 0.269 4.228 3.960 -0.002 0.000 0.231 218 G C 0.733 175.690 174.900 0.096 0.000 1.277 218 G CA 0.699 45.871 45.100 0.120 0.000 1.013 218 G HN 0.819 nan 8.290 nan 0.000 0.509 219 T N -0.478 114.076 114.554 0.001 0.000 14.199 219 T HA -0.225 4.124 4.350 -0.002 0.000 0.419 219 T C -0.288 174.274 174.700 -0.229 0.000 1.441 219 T CA 0.942 62.992 62.100 -0.083 0.000 2.331 219 T CB -1.241 67.580 68.868 -0.079 0.000 2.756 219 T HN 0.654 nan 8.240 nan 0.000 0.223 220 D N 0.951 121.134 120.400 -0.363 0.000 2.787 220 D HA 0.349 4.988 4.640 -0.002 0.000 0.144 220 D C -0.031 175.749 176.300 -0.867 0.000 1.103 220 D CA 1.230 54.663 54.000 -0.945 0.000 0.901 220 D CB -0.431 39.639 40.800 -1.217 0.000 0.610 220 D HN 0.947 nan 8.370 nan 0.000 0.408 221 K N 1.194 121.274 120.400 -0.533 0.000 8.183 221 K HA -0.180 4.139 4.320 -0.002 0.000 0.222 221 K C -0.200 176.343 176.600 -0.095 0.000 1.554 221 K CA 0.805 56.980 56.287 -0.185 0.000 1.022 221 K CB -1.511 30.941 32.500 -0.080 0.000 0.390 221 K HN 0.191 nan 8.250 nan 0.000 0.487 222 N N 2.392 121.041 118.700 -0.084 0.000 2.799 222 N HA -0.125 4.614 4.740 -0.002 0.000 0.202 222 N C -0.780 174.695 175.510 -0.059 0.000 1.502 222 N CA 1.470 54.488 53.050 -0.052 0.000 0.957 222 N CB -0.170 38.292 38.487 -0.041 0.000 1.148 222 N HN 0.335 nan 8.380 nan 0.000 0.455 223 K N -1.305 119.048 120.400 -0.079 0.000 10.133 223 K HA -0.103 4.216 4.320 -0.002 0.000 1.133 223 K C -0.718 175.830 176.600 -0.087 0.000 0.935 223 K CA -0.500 55.729 56.287 -0.097 0.000 0.773 223 K CB -0.968 31.488 32.500 -0.074 0.000 1.461 223 K HN 0.177 nan 8.250 nan 0.000 0.598 224 Q N 1.618 121.360 119.800 -0.097 0.000 2.423 224 Q HA -0.198 4.142 4.340 -0.002 0.000 0.368 224 Q C -1.140 174.922 176.000 0.103 0.000 1.371 224 Q CA 1.664 57.482 55.803 0.026 0.000 1.106 224 Q CB -1.672 27.135 28.738 0.114 0.000 1.263 224 Q HN 0.609 nan 8.270 nan 0.000 0.325 225 H N -2.106 116.929 119.070 -0.058 0.000 2.528 225 H HA -0.250 4.305 4.556 -0.002 0.000 0.265 225 H C 0.423 175.620 175.328 -0.218 0.000 0.713 225 H CA 1.896 57.871 56.048 -0.121 0.000 0.861 225 H CB -0.588 29.056 29.762 -0.197 0.000 1.422 225 H HN 0.769 nan 8.280 nan 0.000 0.257 226 W N -0.231 121.112 121.300 0.071 0.000 0.699 226 W HA -0.083 4.575 4.660 -0.003 0.000 0.135 226 W C 1.519 178.234 176.519 0.327 0.000 0.595 226 W CA 0.127 57.530 57.345 0.098 0.000 0.323 226 W CB -0.589 28.726 29.460 -0.242 0.000 0.608 226 W HN 0.464 nan 8.180 nan 0.000 0.357 227 K N 1.006 121.634 120.400 0.379 0.000 2.113 227 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 227 K C 1.015 177.881 176.600 0.443 0.000 1.047 227 K CA 2.197 58.751 56.287 0.445 0.000 0.928 227 K CB -1.439 31.199 32.500 0.231 0.000 0.716 227 K HN 0.377 nan 8.250 nan 0.000 0.446 228 N N 0.197 119.078 118.700 0.302 0.000 2.120 228 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 228 N C 1.631 177.303 175.510 0.271 0.000 1.024 228 N CA 0.980 54.159 53.050 0.216 0.000 0.852 228 N CB -0.026 38.541 38.487 0.133 0.000 1.003 228 N HN 0.058 nan 8.380 nan 0.000 0.424 229 V N 0.589 120.753 119.914 0.415 0.000 2.317 229 V HA -0.304 3.815 4.120 -0.002 0.000 0.251 229 V C 2.096 178.436 176.094 0.410 0.000 1.065 229 V CA 2.147 64.715 62.300 0.446 0.000 1.049 229 V CB -0.575 31.647 31.823 0.665 0.000 0.651 229 V HN 0.476 nan 8.190 nan 0.000 0.450 230 H N 0.046 119.351 119.070 0.391 0.000 2.389 230 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 230 H C 2.281 177.679 175.328 0.116 0.000 1.081 230 H CA 2.133 58.288 56.048 0.179 0.000 1.345 230 H CB -0.041 29.815 29.762 0.157 0.000 1.393 230 H HN 0.373 nan 8.280 nan 0.000 0.520 231 K N -0.302 120.105 120.400 0.011 0.000 2.217 231 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 231 K C 2.236 178.810 176.600 -0.043 0.000 1.051 231 K CA 1.118 57.373 56.287 -0.054 0.000 0.952 231 K CB 0.083 32.612 32.500 0.048 0.000 0.736 231 K HN 0.389 nan 8.250 nan 0.000 0.453 232 Q N 0.456 120.269 119.800 0.021 0.000 2.123 232 Q HA -0.100 4.239 4.340 -0.002 0.000 0.199 232 Q C 1.848 177.858 176.000 0.017 0.000 0.966 232 Q CA 0.873 56.701 55.803 0.042 0.000 0.845 232 Q CB 0.271 29.058 28.738 0.082 0.000 0.907 232 Q HN 0.048 nan 8.270 nan 0.000 0.439 233 V N -0.025 119.883 119.914 -0.010 0.000 2.214 233 V HA -0.279 3.840 4.120 -0.002 0.000 0.244 233 V C 2.179 178.200 176.094 -0.122 0.000 1.045 233 V CA 1.822 64.103 62.300 -0.031 0.000 0.993 233 V CB -0.920 30.881 31.823 -0.036 0.000 0.633 233 V HN 0.431 nan 8.190 nan 0.000 0.449 234 V N -0.143 119.619 119.914 -0.253 0.000 2.217 234 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 234 V C 2.592 178.586 176.094 -0.167 0.000 1.050 234 V CA 2.691 64.844 62.300 -0.243 0.000 1.007 234 V CB -0.677 30.986 31.823 -0.267 0.000 0.639 234 V HN 0.693 nan 8.190 nan 0.000 0.452 235 E N -0.008 120.162 120.200 -0.049 0.000 2.136 235 E HA -0.285 4.064 4.350 -0.002 0.000 0.208 235 E C 2.128 178.743 176.600 0.025 0.000 1.035 235 E CA 1.883 58.325 56.400 0.071 0.000 0.838 235 E CB -1.070 28.669 29.700 0.064 0.000 0.748 235 E HN 0.793 nan 8.360 nan 0.000 0.459 236 G N 0.420 109.210 108.800 -0.017 0.000 2.562 236 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.223 236 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.223 236 G C 1.577 176.447 174.900 -0.051 0.000 1.102 236 G CA 1.273 46.371 45.100 -0.004 0.000 0.742 236 G HN 0.427 nan 8.290 nan 0.000 0.587 237 G N -0.511 108.187 108.800 -0.170 0.000 2.403 237 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.216 237 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.216 237 G C 1.552 176.340 174.900 -0.187 0.000 1.154 237 G CA 0.853 45.804 45.100 -0.248 0.000 0.784 237 G HN 0.401 nan 8.290 nan 0.000 0.538 238 Y N 0.557 120.839 120.300 -0.029 0.000 2.153 238 Y HA 0.040 4.590 4.550 -0.000 0.000 0.289 238 Y C 2.733 178.617 175.900 -0.027 0.000 1.127 238 Y CA 1.058 59.141 58.100 -0.028 0.000 1.131 238 Y CB -0.783 37.659 38.460 -0.030 0.000 0.995 238 Y HN 0.223 nan 8.280 nan 0.000 0.505 239 E N 0.228 120.506 120.200 0.130 0.000 2.171 239 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 239 E C 2.043 178.653 176.600 0.017 0.000 0.997 239 E CA 1.511 57.948 56.400 0.061 0.000 0.810 239 E CB -0.280 29.446 29.700 0.044 0.000 0.738 239 E HN 0.240 nan 8.360 nan 0.000 0.467 240 V N 0.842 120.755 119.914 -0.003 0.000 2.220 240 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 240 V C 2.441 178.490 176.094 -0.074 0.000 1.049 240 V CA 1.943 64.210 62.300 -0.055 0.000 1.003 240 V CB -1.261 30.517 31.823 -0.075 0.000 0.634 240 V HN 0.438 nan 8.190 nan 0.000 0.444 241 L N 0.671 121.876 121.223 -0.030 0.000 2.017 241 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 241 L C 1.935 178.795 176.870 -0.017 0.000 1.073 241 L CA 2.136 56.963 54.840 -0.021 0.000 0.745 241 L CB -1.746 40.341 42.059 0.046 0.000 0.894 241 L HN 0.227 nan 8.230 nan 0.000 0.432 242 D N 0.083 120.488 120.400 0.009 0.000 2.191 242 D HA -0.241 4.399 4.640 -0.002 0.000 0.195 242 D C 2.078 178.364 176.300 -0.024 0.000 1.003 242 D CA 2.388 56.389 54.000 0.001 0.000 0.867 242 D CB -0.215 40.590 40.800 0.008 0.000 0.926 242 D HN 0.531 nan 8.370 nan 0.000 0.450 243 M N -0.314 119.257 119.600 -0.047 0.000 2.384 243 M HA 0.002 4.481 4.480 -0.002 0.000 0.258 243 M C 2.041 178.275 176.300 -0.110 0.000 1.130 243 M CA 0.776 56.036 55.300 -0.068 0.000 1.187 243 M CB -0.242 32.319 32.600 -0.065 0.000 1.307 243 M HN -0.044 nan 8.290 nan 0.000 0.468 244 K N 0.558 120.843 120.400 -0.192 0.000 2.418 244 K HA 0.196 4.515 4.320 -0.002 0.000 0.195 244 K C 0.845 177.281 176.600 -0.274 0.000 1.035 244 K CA 0.921 57.025 56.287 -0.306 0.000 1.003 244 K CB 0.007 32.194 32.500 -0.522 0.000 0.793 244 K HN 0.440 nan 8.250 nan 0.000 0.494 245 G N 1.434 110.141 108.800 -0.155 0.000 2.248 245 G HA2 -0.268 3.692 3.960 -0.002 0.000 0.263 245 G HA3 -0.268 3.692 3.960 -0.002 0.000 0.263 245 G C -0.431 174.560 174.900 0.151 0.000 1.082 245 G CA 0.420 45.523 45.100 0.006 0.000 0.863 245 G HN 0.713 nan 8.290 nan 0.000 0.495 246 Y N -4.873 115.383 120.300 -0.073 0.000 2.993 246 Y HA 0.541 5.089 4.550 -0.003 0.000 0.413 246 Y C -0.691 175.147 175.900 -0.104 0.000 1.115 246 Y CA -0.741 57.312 58.100 -0.078 0.000 1.316 246 Y CB 0.211 38.615 38.460 -0.093 0.000 1.601 246 Y HN 0.734 nan 8.280 nan 0.000 0.503 247 T N 2.128 116.772 114.554 0.150 0.000 2.963 247 T HA 0.581 4.930 4.350 -0.002 0.000 0.343 247 T C 0.081 174.853 174.700 0.120 0.000 1.146 247 T CA 0.347 62.472 62.100 0.042 0.000 1.016 247 T CB 0.007 68.904 68.868 0.048 0.000 1.046 247 T HN 1.061 nan 8.240 nan 0.000 0.496 248 S N 3.952 119.667 115.700 0.024 0.000 3.037 248 S HA 0.226 4.695 4.470 -0.002 0.000 0.173 248 S C 1.518 176.234 174.600 0.193 0.000 0.681 248 S CA -0.502 57.752 58.200 0.089 0.000 0.807 248 S CB -0.713 62.441 63.200 -0.075 0.000 0.789 248 S HN 0.792 nan 8.310 nan 0.000 0.637 249 W N 2.300 123.627 121.300 0.047 0.000 2.274 249 W HA -0.218 4.449 4.660 0.011 0.000 0.333 249 W C 3.077 179.593 176.519 -0.005 0.000 1.290 249 W CA 0.725 58.076 57.345 0.009 0.000 1.208 249 W CB -0.874 28.576 29.460 -0.016 0.000 1.155 249 W HN 0.565 nan 8.180 nan 0.000 0.462 250 A N 0.073 123.043 122.820 0.249 0.000 2.042 250 A HA -0.270 4.049 4.320 -0.002 0.000 0.222 250 A C 1.802 179.434 177.584 0.080 0.000 1.167 250 A CA 2.099 54.206 52.037 0.116 0.000 0.649 250 A CB -0.841 18.197 19.000 0.063 0.000 0.809 250 A HN 0.384 nan 8.150 nan 0.000 0.457 251 I N -0.178 120.446 120.570 0.089 0.000 2.439 251 I HA 0.003 4.172 4.170 -0.002 0.000 0.251 251 I C 2.155 178.302 176.117 0.050 0.000 1.139 251 I CA 1.235 62.565 61.300 0.050 0.000 1.438 251 I CB -0.981 37.046 38.000 0.045 0.000 1.085 251 I HN 0.166 nan 8.210 nan 0.000 0.427 252 G N 0.753 109.608 108.800 0.092 0.000 2.484 252 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.215 252 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.215 252 G C 1.676 176.601 174.900 0.042 0.000 1.219 252 G CA 1.044 46.191 45.100 0.079 0.000 0.791 252 G HN 0.430 nan 8.290 nan 0.000 0.550 253 L N 0.882 122.132 121.223 0.046 0.000 1.997 253 L HA -0.209 4.130 4.340 -0.002 0.000 0.216 253 L C 3.156 180.033 176.870 0.011 0.000 1.074 253 L CA 1.821 56.673 54.840 0.019 0.000 0.763 253 L CB -0.617 41.452 42.059 0.017 0.000 0.890 253 L HN 0.403 nan 8.230 nan 0.000 0.434 254 S N -0.342 115.366 115.700 0.012 0.000 2.369 254 S HA -0.238 4.231 4.470 -0.002 0.000 0.225 254 S C 1.988 176.574 174.600 -0.024 0.000 1.043 254 S CA 2.131 60.328 58.200 -0.004 0.000 1.074 254 S CB -0.521 62.670 63.200 -0.014 0.000 0.962 254 S HN 0.189 nan 8.310 nan 0.000 0.433 255 V N 1.508 121.409 119.914 -0.022 0.000 2.287 255 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 255 V C 2.945 179.018 176.094 -0.035 0.000 1.053 255 V CA 2.429 64.710 62.300 -0.032 0.000 1.027 255 V CB -1.735 30.080 31.823 -0.012 0.000 0.646 255 V HN 0.840 nan 8.190 nan 0.000 0.447 256 T N -1.021 113.523 114.554 -0.016 0.000 2.929 256 T HA -0.268 4.081 4.350 -0.002 0.000 0.271 256 T C 1.767 176.457 174.700 -0.017 0.000 1.085 256 T CA 1.802 63.895 62.100 -0.011 0.000 1.125 256 T CB -0.501 68.366 68.868 -0.002 0.000 0.874 256 T HN 0.674 nan 8.240 nan 0.000 0.494 257 D N -0.409 119.977 120.400 -0.023 0.000 2.277 257 D HA -0.046 4.593 4.640 -0.002 0.000 0.208 257 D C 1.859 178.099 176.300 -0.101 0.000 0.962 257 D CA 0.387 54.378 54.000 -0.016 0.000 0.865 257 D CB 0.080 40.892 40.800 0.019 0.000 0.939 257 D HN 0.339 nan 8.370 nan 0.000 0.510 258 L N 0.894 122.024 121.223 -0.155 0.000 2.102 258 L HA 0.072 4.411 4.340 -0.002 0.000 0.202 258 L C 2.757 179.549 176.870 -0.131 0.000 1.076 258 L CA 1.053 55.739 54.840 -0.256 0.000 0.761 258 L CB -1.451 40.489 42.059 -0.199 0.000 0.921 258 L HN -0.023 nan 8.230 nan 0.000 0.444 259 A N -0.047 122.733 122.820 -0.067 0.000 1.851 259 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 259 A C 2.415 179.989 177.584 -0.016 0.000 1.195 259 A CA 1.764 53.784 52.037 -0.028 0.000 0.622 259 A CB -0.665 18.328 19.000 -0.012 0.000 0.831 259 A HN 0.264 nan 8.150 nan 0.000 0.444 260 R N 0.521 121.015 120.500 -0.010 0.000 2.134 260 R HA -0.210 4.129 4.340 -0.002 0.000 0.248 260 R C 2.551 178.864 176.300 0.022 0.000 1.143 260 R CA 2.645 58.751 56.100 0.010 0.000 0.957 260 R CB -0.977 29.335 30.300 0.020 0.000 0.867 260 R HN 0.652 nan 8.270 nan 0.000 0.441 261 S N -0.192 115.520 115.700 0.019 0.000 2.345 261 S HA -0.087 4.382 4.470 -0.002 0.000 0.219 261 S C 2.313 176.934 174.600 0.035 0.000 1.031 261 S CA 1.172 59.405 58.200 0.055 0.000 0.984 261 S CB -0.403 62.850 63.200 0.089 0.000 0.874 261 S HN 0.340 nan 8.310 nan 0.000 0.451 262 I N 1.851 122.425 120.570 0.006 0.000 2.052 262 I HA -0.167 4.002 4.170 -0.002 0.000 0.235 262 I C 2.473 178.598 176.117 0.013 0.000 1.046 262 I CA 1.056 62.361 61.300 0.010 0.000 1.308 262 I CB -0.773 37.227 38.000 -0.000 0.000 1.031 262 I HN 0.258 nan 8.210 nan 0.000 0.395 263 L N 0.757 121.985 121.223 0.009 0.000 2.021 263 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 263 L C 2.087 178.966 176.870 0.014 0.000 1.074 263 L CA 1.988 56.834 54.840 0.010 0.000 0.760 263 L CB -1.356 40.708 42.059 0.009 0.000 0.889 263 L HN 0.364 nan 8.230 nan 0.000 0.433 264 K N -0.465 119.946 120.400 0.019 0.000 2.437 264 K HA 0.043 4.362 4.320 -0.002 0.000 0.198 264 K C 0.498 177.112 176.600 0.023 0.000 1.024 264 K CA -0.061 56.238 56.287 0.020 0.000 1.148 264 K CB -0.195 32.319 32.500 0.023 0.000 0.860 264 K HN 0.127 nan 8.250 nan 0.000 0.515 265 N N 1.079 119.793 118.700 0.023 0.000 2.710 265 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 265 N C 0.331 175.861 175.510 0.033 0.000 1.059 265 N CA 0.169 53.234 53.050 0.025 0.000 0.720 265 N CB -1.000 37.497 38.487 0.017 0.000 0.983 265 N HN 0.159 nan 8.380 nan 0.000 0.544 266 L N 0.239 121.489 121.223 0.045 0.000 2.263 266 L HA -0.077 4.262 4.340 -0.002 0.000 0.216 266 L C 1.323 178.228 176.870 0.058 0.000 1.111 266 L CA 1.646 56.518 54.840 0.054 0.000 0.773 266 L CB -0.378 41.726 42.059 0.074 0.000 0.906 266 L HN 0.364 nan 8.230 nan 0.000 0.439 267 K N -0.160 120.278 120.400 0.063 0.000 3.012 267 K HA -0.250 4.069 4.320 -0.002 0.000 0.259 267 K C 0.041 176.684 176.600 0.070 0.000 0.989 267 K CA 0.496 56.819 56.287 0.060 0.000 0.728 267 K CB -1.187 31.333 32.500 0.034 0.000 1.260 267 K HN 0.293 nan 8.250 nan 0.000 0.480 268 R N 0.896 121.461 120.500 0.108 0.000 2.316 268 R HA 0.181 4.520 4.340 -0.002 0.000 0.314 268 R C 0.312 176.670 176.300 0.096 0.000 1.069 268 R CA -0.283 55.870 56.100 0.089 0.000 0.959 268 R CB 1.205 31.582 30.300 0.128 0.000 0.987 268 R HN 0.042 nan 8.270 nan 0.000 0.446 269 V N 4.801 124.720 119.914 0.008 0.000 2.924 269 V HA 0.095 4.214 4.120 -0.002 0.000 0.305 269 V C -0.195 175.810 176.094 -0.149 0.000 1.073 269 V CA 0.390 62.716 62.300 0.043 0.000 1.098 269 V CB 0.795 32.655 31.823 0.061 0.000 1.000 269 V HN 0.720 nan 8.190 nan 0.000 0.484 270 H N 4.528 123.730 119.070 0.219 0.000 3.046 270 H HA 0.416 4.969 4.556 -0.005 0.000 0.361 270 H C -2.800 172.665 175.328 0.229 0.000 1.235 270 H CA -1.327 54.836 56.048 0.191 0.000 1.146 270 H CB 2.525 32.344 29.762 0.096 0.000 1.859 270 H HN 0.405 nan 8.280 nan 0.000 0.548 271 P HA 0.191 nan 4.420 nan 0.000 0.295 271 P C -0.592 176.790 177.300 0.137 0.000 1.354 271 P CA -0.453 62.772 63.100 0.208 0.000 0.814 271 P CB 1.271 32.994 31.700 0.038 0.000 0.935 272 V N 0.747 120.744 119.914 0.138 0.000 3.181 272 V HA 0.788 4.907 4.120 -0.002 0.000 0.308 272 V C -0.214 175.942 176.094 0.102 0.000 1.214 272 V CA -1.086 61.275 62.300 0.101 0.000 1.053 272 V CB 1.587 33.477 31.823 0.112 0.000 1.069 272 V HN 0.510 nan 8.190 nan 0.000 0.441 273 T N 0.372 114.991 114.554 0.107 0.000 2.845 273 T HA 0.838 5.187 4.350 -0.002 0.000 0.288 273 T C 0.025 174.842 174.700 0.195 0.000 0.980 273 T CA 0.319 62.504 62.100 0.143 0.000 1.071 273 T CB 0.957 69.923 68.868 0.163 0.000 0.941 273 T HN 1.857 nan 8.240 nan 0.000 0.487 274 T N 0.190 114.836 114.554 0.154 0.000 2.693 274 T HA 0.460 4.809 4.350 -0.002 0.000 0.304 274 T C -0.941 173.512 174.700 -0.411 0.000 1.471 274 T CA -1.121 61.001 62.100 0.037 0.000 0.993 274 T CB 0.783 69.659 68.868 0.013 0.000 1.554 274 T HN 0.641 nan 8.240 nan 0.000 0.496 275 L N 2.891 123.520 121.223 -0.989 0.000 2.515 275 L HA 0.409 4.748 4.340 -0.002 0.000 0.281 275 L C 1.169 177.667 176.870 -0.619 0.000 1.131 275 L CA -0.236 53.863 54.840 -1.234 0.000 0.905 275 L CB 0.112 41.313 42.059 -1.430 0.000 1.246 275 L HN 0.745 nan 8.230 nan 0.000 0.463 276 V N 2.698 122.357 119.914 -0.425 0.000 3.563 276 V HA 0.024 4.143 4.120 -0.002 0.000 0.299 276 V C 1.873 177.853 176.094 -0.189 0.000 1.290 276 V CA 0.605 62.774 62.300 -0.219 0.000 1.201 276 V CB -1.484 30.264 31.823 -0.126 0.000 1.045 276 V HN 0.938 nan 8.190 nan 0.000 0.425 277 K N 1.641 121.862 120.400 -0.298 0.000 2.192 277 K HA -0.202 4.117 4.320 -0.002 0.000 0.214 277 K C 1.250 177.707 176.600 -0.239 0.000 1.046 277 K CA 2.493 58.611 56.287 -0.280 0.000 0.937 277 K CB -0.983 31.360 32.500 -0.262 0.000 0.734 277 K HN 0.804 nan 8.250 nan 0.000 0.473 278 G N -0.420 108.251 108.800 -0.215 0.000 4.831 278 G HA2 0.407 4.366 3.960 -0.002 0.000 0.231 278 G HA3 0.407 4.366 3.960 -0.002 0.000 0.231 278 G C -1.258 173.468 174.900 -0.289 0.000 1.006 278 G CA -0.715 44.239 45.100 -0.242 0.000 0.792 278 G HN 0.116 nan 8.290 nan 0.000 0.546 279 F N 0.253 120.047 119.950 -0.259 0.000 2.541 279 F HA 0.420 4.946 4.527 -0.001 0.000 0.331 279 F C 1.348 176.977 175.800 -0.286 0.000 1.057 279 F CA -0.830 57.061 58.000 -0.182 0.000 0.975 279 F CB 1.286 40.217 39.000 -0.115 0.000 1.246 279 F HN 0.602 nan 8.300 nan 0.000 0.484 280 H N 0.322 119.486 119.070 0.157 0.000 2.038 280 H HA -0.106 4.449 4.556 -0.001 0.000 0.333 280 H C 0.848 176.180 175.328 0.008 0.000 0.914 280 H CA 0.511 56.596 56.048 0.062 0.000 1.094 280 H CB -1.428 28.369 29.762 0.058 0.000 1.569 280 H HN 1.056 nan 8.280 nan 0.000 0.345 281 G N -0.443 108.227 108.800 -0.217 0.000 2.317 281 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.227 281 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.227 281 G C 0.504 175.244 174.900 -0.267 0.000 1.042 281 G CA -0.081 44.901 45.100 -0.197 0.000 0.623 281 G HN 0.708 nan 8.290 nan 0.000 0.509 282 I N 1.544 121.854 120.570 -0.433 0.000 2.668 282 I HA 0.290 4.459 4.170 -0.002 0.000 0.285 282 I C 0.431 176.373 176.117 -0.293 0.000 1.168 282 I CA 0.823 61.911 61.300 -0.354 0.000 1.424 282 I CB 0.584 38.359 38.000 -0.376 0.000 1.377 282 I HN 0.062 nan 8.210 nan 0.000 0.560 283 K N 6.027 126.253 120.400 -0.289 0.000 2.895 283 K HA 0.545 4.864 4.320 -0.002 0.000 0.191 283 K C -1.106 175.280 176.600 -0.357 0.000 1.117 283 K CA -0.488 55.636 56.287 -0.270 0.000 0.988 283 K CB 1.134 33.511 32.500 -0.205 0.000 1.181 283 K HN 0.475 nan 8.250 nan 0.000 0.598 284 E N 1.410 121.348 120.200 -0.438 0.000 3.538 284 E HA -0.024 4.325 4.350 -0.002 0.000 0.363 284 E C -0.818 175.426 176.600 -0.592 0.000 1.052 284 E CA -0.211 55.778 56.400 -0.685 0.000 0.848 284 E CB 0.707 29.647 29.700 -1.266 0.000 1.255 284 E HN 0.277 nan 8.360 nan 0.000 0.483 285 E N 1.840 121.839 120.200 -0.335 0.000 3.747 285 E HA -0.067 4.282 4.350 -0.002 0.000 0.229 285 E C 0.025 176.682 176.600 0.095 0.000 1.361 285 E CA 0.421 56.799 56.400 -0.036 0.000 1.220 285 E CB -0.787 29.129 29.700 0.361 0.000 1.147 285 E HN 0.103 nan 8.360 nan 0.000 0.421 286 V N 1.575 121.442 119.914 -0.078 0.000 2.461 286 V HA 0.108 4.228 4.120 -0.002 0.000 0.275 286 V C 0.076 176.193 176.094 0.037 0.000 1.047 286 V CA -0.189 62.152 62.300 0.068 0.000 0.955 286 V CB -0.035 31.793 31.823 0.007 0.000 0.988 286 V HN 0.109 nan 8.190 nan 0.000 0.471 287 F N 6.848 126.792 119.950 -0.010 0.000 2.361 287 F HA 0.635 5.160 4.527 -0.002 0.000 0.364 287 F C 0.128 175.940 175.800 0.021 0.000 1.117 287 F CA -0.716 57.282 58.000 -0.004 0.000 1.071 287 F CB 1.329 40.357 39.000 0.046 0.000 1.188 287 F HN 0.318 nan 8.300 nan 0.000 0.464 288 L N 0.518 121.828 121.223 0.144 0.000 2.194 288 L HA 0.794 5.133 4.340 -0.002 0.000 0.248 288 L C -0.450 176.468 176.870 0.081 0.000 1.071 288 L CA -0.904 54.005 54.840 0.115 0.000 0.901 288 L CB 1.147 43.260 42.059 0.090 0.000 1.497 288 L HN 0.434 nan 8.230 nan 0.000 0.442 289 S N 0.048 115.790 115.700 0.070 0.000 2.565 289 S HA 0.837 5.306 4.470 -0.002 0.000 0.290 289 S C -0.602 174.019 174.600 0.035 0.000 1.150 289 S CA -0.386 57.851 58.200 0.061 0.000 1.058 289 S CB 1.420 64.665 63.200 0.075 0.000 1.032 289 S HN 0.572 nan 8.310 nan 0.000 0.510 290 I N 2.071 122.664 120.570 0.038 0.000 2.913 290 I HA 0.483 4.652 4.170 -0.002 0.000 0.302 290 I C -2.551 173.634 176.117 0.114 0.000 1.246 290 I CA -2.110 59.199 61.300 0.015 0.000 1.010 290 I CB 2.921 40.831 38.000 -0.150 0.000 1.259 290 I HN 0.527 nan 8.210 nan 0.000 0.434 291 P HA 0.176 nan 4.420 nan 0.000 0.270 291 P C -1.242 176.138 177.300 0.132 0.000 1.242 291 P CA -0.037 63.215 63.100 0.254 0.000 0.768 291 P CB -0.065 31.712 31.700 0.128 0.000 0.820 292 C N 2.962 122.374 119.300 0.186 0.000 2.889 292 C HA 0.595 5.054 4.460 -0.002 0.000 0.307 292 C C 0.199 175.282 174.990 0.154 0.000 1.251 292 C CA -0.887 58.230 59.018 0.165 0.000 1.593 292 C CB 1.539 29.401 27.740 0.202 0.000 2.104 292 C HN 0.327 nan 8.230 nan 0.000 0.476 293 V N 2.413 122.383 119.914 0.094 0.000 2.407 293 V HA 0.493 4.613 4.120 -0.002 0.000 0.278 293 V C -0.175 175.971 176.094 0.086 0.000 1.037 293 V CA -0.193 62.157 62.300 0.085 0.000 0.900 293 V CB 0.882 32.724 31.823 0.032 0.000 0.983 293 V HN 0.689 nan 8.190 nan 0.000 0.459 294 L N 4.551 125.853 121.223 0.131 0.000 2.322 294 L HA 0.957 5.296 4.340 -0.002 0.000 0.281 294 L C 0.559 177.474 176.870 0.076 0.000 1.014 294 L CA -0.180 54.722 54.840 0.104 0.000 0.815 294 L CB 1.702 43.838 42.059 0.127 0.000 1.247 294 L HN 0.811 nan 8.230 nan 0.000 0.421 295 G N 0.346 109.173 108.800 0.045 0.000 2.788 295 G HA2 0.241 4.200 3.960 -0.002 0.000 0.293 295 G HA3 0.241 4.200 3.960 -0.002 0.000 0.293 295 G C 0.105 175.017 174.900 0.021 0.000 1.392 295 G CA -0.327 44.792 45.100 0.032 0.000 0.810 295 G HN 0.623 nan 8.290 nan 0.000 0.508 296 E N -0.498 119.711 120.200 0.015 0.000 2.132 296 E HA -0.293 4.056 4.350 -0.002 0.000 0.218 296 E C 2.280 178.882 176.600 0.003 0.000 1.058 296 E CA 2.342 58.746 56.400 0.007 0.000 0.882 296 E CB -0.104 29.599 29.700 0.004 0.000 0.774 296 E HN 0.437 nan 8.360 nan 0.000 0.467 297 S N -0.804 114.898 115.700 0.003 0.000 2.671 297 S HA 0.329 4.798 4.470 -0.002 0.000 0.220 297 S C 0.609 175.216 174.600 0.011 0.000 0.951 297 S CA 0.465 58.665 58.200 0.000 0.000 0.932 297 S CB 0.586 63.785 63.200 -0.002 0.000 0.777 297 S HN 0.584 nan 8.310 nan 0.000 0.508 298 G N 1.097 109.911 108.800 0.022 0.000 2.408 298 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.204 298 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.204 298 G C -0.996 173.933 174.900 0.047 0.000 1.186 298 G CA -0.522 44.604 45.100 0.044 0.000 1.139 298 G HN 0.418 nan 8.290 nan 0.000 0.563 299 I N 1.285 121.894 120.570 0.064 0.000 2.395 299 I HA 0.492 4.661 4.170 -0.002 0.000 0.289 299 I C 1.479 177.579 176.117 -0.028 0.000 1.023 299 I CA 0.517 61.846 61.300 0.049 0.000 1.350 299 I CB 1.501 39.567 38.000 0.110 0.000 1.409 299 I HN 0.578 nan 8.210 nan 0.000 0.507 300 T N 3.229 117.742 114.554 -0.068 0.000 3.004 300 T HA 0.074 4.423 4.350 -0.002 0.000 0.243 300 T C 0.139 174.690 174.700 -0.248 0.000 1.020 300 T CA 0.700 62.735 62.100 -0.109 0.000 1.145 300 T CB 0.089 68.922 68.868 -0.057 0.000 0.876 300 T HN 0.860 nan 8.240 nan 0.000 0.449 301 D N -0.490 119.737 120.400 -0.288 0.000 2.599 301 D HA 0.285 4.924 4.640 -0.002 0.000 0.252 301 D C -1.412 174.676 176.300 -0.353 0.000 1.232 301 D CA -0.665 53.058 54.000 -0.461 0.000 0.819 301 D CB 0.874 41.543 40.800 -0.218 0.000 1.401 301 D HN 0.223 nan 8.370 nan 0.000 0.429 302 F N -0.506 119.458 119.950 0.024 0.000 2.483 302 F HA 0.601 5.127 4.527 -0.002 0.000 0.329 302 F C 0.259 176.021 175.800 -0.065 0.000 1.064 302 F CA -1.340 56.631 58.000 -0.047 0.000 0.986 302 F CB 1.962 40.890 39.000 -0.120 0.000 1.218 302 F HN 0.064 nan 8.300 nan 0.000 0.484 303 V N 2.469 122.424 119.914 0.068 0.000 2.407 303 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 303 V C -0.760 175.262 176.094 -0.119 0.000 1.018 303 V CA -0.964 61.317 62.300 -0.032 0.000 0.842 303 V CB 1.526 33.299 31.823 -0.084 0.000 0.996 303 V HN 0.734 nan 8.190 nan 0.000 0.426 304 K N 6.767 127.130 120.400 -0.062 0.000 2.257 304 K HA 0.478 4.797 4.320 -0.002 0.000 0.270 304 K C -0.136 176.425 176.600 -0.065 0.000 1.098 304 K CA -0.422 55.830 56.287 -0.058 0.000 0.943 304 K CB 1.262 33.867 32.500 0.175 0.000 1.316 304 K HN 0.510 nan 8.250 nan 0.000 0.447 305 V N 0.776 120.611 119.914 -0.132 0.000 3.503 305 V HA 0.052 4.171 4.120 -0.002 0.000 0.300 305 V C 0.114 176.152 176.094 -0.092 0.000 1.099 305 V CA -0.426 61.787 62.300 -0.146 0.000 1.117 305 V CB 0.321 32.023 31.823 -0.202 0.000 1.122 305 V HN 0.925 nan 8.190 nan 0.000 0.476 306 N N 1.032 119.678 118.700 -0.089 0.000 3.091 306 N HA 0.518 5.257 4.740 -0.002 0.000 0.255 306 N C -0.784 174.693 175.510 -0.056 0.000 1.204 306 N CA -0.716 52.300 53.050 -0.056 0.000 0.990 306 N CB 0.682 39.143 38.487 -0.044 0.000 1.260 306 N HN 0.656 nan 8.380 nan 0.000 0.502 307 M N 0.833 120.391 119.600 -0.070 0.000 2.233 307 M HA 0.161 4.640 4.480 -0.002 0.000 0.350 307 M C 1.049 177.332 176.300 -0.029 0.000 1.176 307 M CA -0.286 54.974 55.300 -0.067 0.000 1.150 307 M CB 0.960 33.489 32.600 -0.119 0.000 1.530 307 M HN 0.314 nan 8.290 nan 0.000 0.459 308 T N 1.483 116.031 114.554 -0.009 0.000 2.856 308 T HA 0.413 4.762 4.350 -0.002 0.000 0.306 308 T C 1.449 176.153 174.700 0.007 0.000 1.062 308 T CA 0.156 62.260 62.100 0.006 0.000 1.083 308 T CB 0.501 69.381 68.868 0.019 0.000 0.984 308 T HN 0.751 nan 8.240 nan 0.000 0.542 309 A N 2.969 125.796 122.820 0.012 0.000 1.899 309 A HA -0.271 4.048 4.320 -0.002 0.000 0.230 309 A C 2.199 179.795 177.584 0.020 0.000 1.593 309 A CA 2.794 54.841 52.037 0.017 0.000 0.728 309 A CB -1.148 17.861 19.000 0.016 0.000 0.848 309 A HN 1.014 nan 8.150 nan 0.000 0.490 310 E N -0.120 120.092 120.200 0.020 0.000 2.170 310 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 310 E C 1.633 178.240 176.600 0.012 0.000 0.981 310 E CA 1.225 57.638 56.400 0.022 0.000 0.830 310 E CB -0.753 28.963 29.700 0.026 0.000 0.775 310 E HN 0.754 nan 8.360 nan 0.000 0.470 311 E N 1.042 121.244 120.200 0.004 0.000 2.114 311 E HA -0.244 4.105 4.350 -0.002 0.000 0.199 311 E C 2.009 178.575 176.600 -0.057 0.000 1.008 311 E CA 1.697 58.082 56.400 -0.026 0.000 0.810 311 E CB -0.115 29.570 29.700 -0.026 0.000 0.739 311 E HN 0.454 nan 8.360 nan 0.000 0.456 312 E N -0.129 120.046 120.200 -0.042 0.000 2.152 312 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 312 E C 2.034 178.672 176.600 0.063 0.000 0.983 312 E CA 0.750 57.138 56.400 -0.021 0.000 0.818 312 E CB -0.061 29.662 29.700 0.039 0.000 0.758 312 E HN 0.284 nan 8.360 nan 0.000 0.467 313 G N 1.385 110.210 108.800 0.041 0.000 2.604 313 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 313 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 313 G C 1.389 176.320 174.900 0.052 0.000 1.265 313 G CA 0.991 46.119 45.100 0.048 0.000 0.804 313 G HN 0.151 nan 8.290 nan 0.000 0.579 314 L N 0.267 121.509 121.223 0.032 0.000 1.963 314 L HA -0.140 4.199 4.340 -0.002 0.000 0.220 314 L C 2.921 179.816 176.870 0.041 0.000 1.076 314 L CA 1.435 56.292 54.840 0.029 0.000 0.772 314 L CB -0.938 41.126 42.059 0.008 0.000 0.892 314 L HN 0.208 nan 8.230 nan 0.000 0.435 315 L N -0.855 120.379 121.223 0.020 0.000 1.997 315 L HA -0.339 4.001 4.340 -0.002 0.000 0.216 315 L C 2.689 179.680 176.870 0.200 0.000 1.074 315 L CA 1.665 56.538 54.840 0.056 0.000 0.763 315 L CB -0.378 41.601 42.059 -0.133 0.000 0.890 315 L HN 0.265 nan 8.230 nan 0.000 0.434 316 K N -0.554 119.997 120.400 0.253 0.000 2.127 316 K HA -0.298 4.021 4.320 -0.002 0.000 0.208 316 K C 2.137 178.790 176.600 0.087 0.000 1.047 316 K CA 1.833 58.222 56.287 0.169 0.000 0.927 316 K CB -0.175 32.390 32.500 0.108 0.000 0.716 316 K HN 0.290 nan 8.250 nan 0.000 0.450 317 K N 0.651 121.099 120.400 0.080 0.000 1.984 317 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 317 K C 2.190 178.833 176.600 0.071 0.000 1.046 317 K CA 1.646 57.972 56.287 0.065 0.000 0.934 317 K CB -0.087 32.445 32.500 0.055 0.000 0.717 317 K HN -0.059 nan 8.250 nan 0.000 0.438 318 S N 0.887 116.629 115.700 0.072 0.000 2.404 318 S HA -0.277 4.192 4.470 -0.002 0.000 0.230 318 S C 2.021 176.675 174.600 0.089 0.000 1.046 318 S CA 1.712 59.956 58.200 0.073 0.000 1.135 318 S CB -0.760 62.481 63.200 0.068 0.000 1.056 318 S HN 0.587 nan 8.310 nan 0.000 0.426 319 A N 1.958 124.833 122.820 0.091 0.000 1.913 319 A HA -0.381 3.939 4.320 -0.002 0.000 0.236 319 A C 1.852 179.514 177.584 0.129 0.000 1.760 319 A CA 2.612 54.698 52.037 0.081 0.000 0.740 319 A CB -1.474 17.543 19.000 0.028 0.000 0.847 319 A HN 0.526 nan 8.150 nan 0.000 0.508 320 D N -1.444 119.030 120.400 0.123 0.000 2.077 320 D HA -0.061 4.578 4.640 -0.002 0.000 0.196 320 D C 2.206 178.615 176.300 0.182 0.000 0.986 320 D CA 1.863 55.978 54.000 0.191 0.000 0.829 320 D CB -0.993 39.881 40.800 0.124 0.000 0.983 320 D HN 0.510 nan 8.370 nan 0.000 0.453 321 T N 2.008 116.628 114.554 0.110 0.000 2.531 321 T HA -0.242 4.107 4.350 -0.002 0.000 0.261 321 T C 2.192 176.935 174.700 0.071 0.000 1.141 321 T CA 1.114 63.259 62.100 0.074 0.000 1.176 321 T CB -0.856 68.046 68.868 0.058 0.000 0.863 321 T HN 0.130 nan 8.240 nan 0.000 0.424 322 L N -0.261 121.017 121.223 0.091 0.000 2.151 322 L HA -0.204 4.135 4.340 -0.002 0.000 0.215 322 L C 2.436 179.367 176.870 0.101 0.000 1.084 322 L CA 1.650 56.543 54.840 0.089 0.000 0.764 322 L CB -0.370 41.756 42.059 0.112 0.000 0.891 322 L HN 0.559 nan 8.230 nan 0.000 0.435 323 W N 0.721 121.993 121.300 -0.047 0.000 2.381 323 W HA -0.242 4.417 4.660 -0.002 0.000 0.323 323 W C 2.283 178.766 176.519 -0.061 0.000 1.194 323 W CA 1.838 59.140 57.345 -0.071 0.000 1.296 323 W CB -0.508 28.921 29.460 -0.052 0.000 1.175 323 W HN 0.222 nan 8.180 nan 0.000 0.465 324 N N 0.377 118.810 118.700 -0.444 0.000 2.061 324 N HA -0.320 4.419 4.740 -0.002 0.000 0.193 324 N C 2.039 177.246 175.510 -0.504 0.000 1.030 324 N CA 2.120 54.801 53.050 -0.615 0.000 0.856 324 N CB -0.466 37.851 38.487 -0.283 0.000 1.023 324 N HN 0.038 nan 8.380 nan 0.000 0.424 325 M N 1.267 120.702 119.600 -0.275 0.000 2.168 325 M HA -0.313 4.166 4.480 -0.002 0.000 0.248 325 M C 1.379 177.539 176.300 -0.232 0.000 1.086 325 M CA 1.823 57.012 55.300 -0.184 0.000 1.070 325 M CB -0.147 32.398 32.600 -0.092 0.000 1.332 325 M HN 0.247 nan 8.290 nan 0.000 0.399 326 Q N 0.566 120.136 119.800 -0.384 0.000 2.515 326 Q HA -0.065 4.274 4.340 -0.002 0.000 0.214 326 Q C 0.062 175.815 176.000 -0.412 0.000 0.971 326 Q CA 0.290 55.848 55.803 -0.409 0.000 0.952 326 Q CB -0.515 27.821 28.738 -0.670 0.000 0.999 326 Q HN 0.406 nan 8.270 nan 0.000 0.524 327 K N 1.477 121.619 120.400 -0.429 0.000 2.121 327 K HA 0.123 4.442 4.320 -0.002 0.000 0.235 327 K C -0.934 175.600 176.600 -0.111 0.000 1.200 327 K CA 0.230 56.355 56.287 -0.270 0.000 1.115 327 K CB -0.464 31.885 32.500 -0.250 0.000 1.474 327 K HN 0.121 nan 8.250 nan 0.000 0.295 328 N N 1.406 120.089 118.700 -0.028 0.000 2.525 328 N HA 0.680 5.419 4.740 -0.002 0.000 0.288 328 N C -1.030 174.496 175.510 0.028 0.000 1.242 328 N CA -0.860 52.204 53.050 0.023 0.000 0.905 328 N CB 0.778 39.326 38.487 0.101 0.000 1.258 328 N HN 0.277 nan 8.380 nan 0.000 0.551 329 L N -0.190 121.042 121.223 0.015 0.000 3.105 329 L HA -0.073 4.266 4.340 -0.002 0.000 0.261 329 L C 0.106 176.971 176.870 -0.008 0.000 0.911 329 L CA -0.265 54.574 54.840 -0.002 0.000 1.082 329 L CB 0.436 42.492 42.059 -0.005 0.000 1.647 329 L HN 0.630 nan 8.230 nan 0.000 0.388 330 E N 0.520 120.712 120.200 -0.014 0.000 2.427 330 E HA 0.052 4.402 4.350 -0.002 0.000 0.196 330 E C 0.996 177.589 176.600 -0.012 0.000 1.028 330 E CA 0.137 56.529 56.400 -0.013 0.000 0.864 330 E CB 0.218 29.909 29.700 -0.016 0.000 0.813 330 E HN 0.452 nan 8.360 nan 0.000 0.514 331 L N 0.000 121.216 121.223 -0.012 0.000 2.949 331 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 331 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 331 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502