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 2awb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 I N -0.483 120.082 120.570 -0.008 0.000 2.521 2 I HA 0.431 4.601 4.170 -0.000 0.000 0.303 2 I C 0.057 176.174 176.117 0.000 0.000 1.920 2 I CA -0.451 60.857 61.300 0.013 0.000 0.977 2 I CB 0.869 38.897 38.000 0.048 0.000 1.596 2 I HN 0.203 nan 8.210 nan 0.000 0.568 3 G N 6.111 114.921 108.800 0.016 0.000 2.855 3 G HA2 0.437 4.397 3.960 -0.000 0.000 0.248 3 G HA3 0.437 4.397 3.960 -0.000 0.000 0.248 3 G C -0.685 174.209 174.900 -0.010 0.000 1.243 3 G CA 0.018 45.121 45.100 0.006 0.000 0.881 3 G HN 1.012 nan 8.290 nan 0.000 0.598 4 L N -1.387 119.826 121.223 -0.016 0.000 2.676 4 L HA 0.601 4.941 4.340 -0.000 0.000 0.262 4 L C -0.883 175.976 176.870 -0.018 0.000 0.965 4 L CA -0.797 54.026 54.840 -0.027 0.000 0.920 4 L CB 0.485 42.512 42.059 -0.053 0.000 1.260 4 L HN 0.329 nan 8.230 nan 0.000 0.422 5 V N 0.037 119.943 119.914 -0.013 0.000 3.130 5 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 5 V C 0.908 176.995 176.094 -0.012 0.000 1.158 5 V CA -0.481 61.814 62.300 -0.009 0.000 1.029 5 V CB 2.171 33.993 31.823 -0.002 0.000 1.057 5 V HN 0.864 nan 8.190 nan 0.000 0.436 6 G N 1.150 109.945 108.800 -0.009 0.000 2.614 6 G HA2 0.416 4.376 3.960 -0.000 0.000 0.239 6 G HA3 0.416 4.376 3.960 -0.000 0.000 0.239 6 G C -0.284 174.609 174.900 -0.012 0.000 1.240 6 G CA -0.043 45.051 45.100 -0.010 0.000 0.842 6 G HN 0.925 nan 8.290 nan 0.000 0.584 7 K N -0.610 119.782 120.400 -0.013 0.000 2.416 7 K HA 0.782 5.102 4.320 -0.000 0.000 0.244 7 K C -0.485 176.108 176.600 -0.013 0.000 1.044 7 K CA -0.893 55.385 56.287 -0.015 0.000 0.972 7 K CB 1.239 33.728 32.500 -0.018 0.000 1.286 7 K HN 0.528 nan 8.250 nan 0.000 0.500 8 K N 0.341 120.733 120.400 -0.013 0.000 2.610 8 K HA 0.412 4.732 4.320 -0.000 0.000 0.274 8 K C -0.690 175.902 176.600 -0.012 0.000 1.049 8 K CA -0.526 55.754 56.287 -0.011 0.000 0.945 8 K CB 0.848 33.343 32.500 -0.009 0.000 1.313 8 K HN 1.014 nan 8.250 nan 0.000 0.463 9 V N -0.993 118.914 119.914 -0.012 0.000 3.864 9 V HA -0.108 4.012 4.120 -0.000 0.000 0.549 9 V C -0.128 175.957 176.094 -0.015 0.000 0.690 9 V CA 0.882 63.175 62.300 -0.012 0.000 2.117 9 V CB -1.289 30.528 31.823 -0.010 0.000 2.501 9 V HN 1.351 nan 8.190 nan 0.000 0.523 10 G N 0.492 109.283 108.800 -0.014 0.000 2.619 10 G HA2 0.907 4.867 3.960 -0.000 0.000 0.296 10 G HA3 0.907 4.867 3.960 -0.000 0.000 0.296 10 G C -1.105 173.787 174.900 -0.014 0.000 1.334 10 G CA -0.334 44.756 45.100 -0.016 0.000 0.934 10 G HN 1.498 nan 8.290 nan 0.000 0.476 11 M N -0.259 119.332 119.600 -0.015 0.000 3.022 11 M HA 0.807 5.287 4.480 -0.000 0.000 0.289 11 M C -0.343 175.952 176.300 -0.010 0.000 1.256 11 M CA -0.692 54.601 55.300 -0.012 0.000 0.750 11 M CB 2.115 34.707 32.600 -0.013 0.000 1.788 11 M HN 0.673 nan 8.290 nan 0.000 0.428 12 T N 0.619 115.170 114.554 -0.005 0.000 2.916 12 T HA 0.642 4.992 4.350 -0.000 0.000 0.298 12 T C -1.736 172.969 174.700 0.008 0.000 1.031 12 T CA -0.765 61.336 62.100 0.002 0.000 0.993 12 T CB 0.968 69.840 68.868 0.007 0.000 1.045 12 T HN 0.636 nan 8.240 nan 0.000 0.454 13 R N 5.851 126.360 120.500 0.014 0.000 2.320 13 R HA 0.480 4.820 4.340 -0.000 0.000 0.319 13 R C -0.746 175.595 176.300 0.069 0.000 0.969 13 R CA -0.629 55.486 56.100 0.025 0.000 0.857 13 R CB 0.237 30.539 30.300 0.003 0.000 1.160 13 R HN 0.713 nan 8.270 nan 0.000 0.491 14 I N 4.060 124.696 120.570 0.109 0.000 2.306 14 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 14 I C -1.009 175.297 176.117 0.315 0.000 1.036 14 I CA -0.548 60.838 61.300 0.143 0.000 1.221 14 I CB 0.459 38.514 38.000 0.092 0.000 1.385 14 I HN 0.374 nan 8.210 nan 0.000 0.472 15 F N 3.378 123.323 119.950 -0.010 0.000 2.628 15 F HA 0.300 4.827 4.527 -0.000 0.000 0.309 15 F C 1.009 176.804 175.800 -0.008 0.000 1.108 15 F CA -0.542 57.453 58.000 -0.008 0.000 0.971 15 F CB 2.134 41.129 39.000 -0.008 0.000 1.279 15 F HN 0.544 nan 8.300 nan 0.000 0.441 16 T N 1.734 116.184 114.554 -0.173 0.000 7.578 16 T HA -0.218 4.132 4.350 -0.000 0.000 0.299 16 T C 0.159 174.822 174.700 -0.061 0.000 2.097 16 T CA 1.652 63.695 62.100 -0.094 0.000 3.248 16 T CB -0.899 67.970 68.868 0.001 0.000 2.014 16 T HN 0.783 nan 8.240 nan 0.000 1.198 17 E N 0.522 120.689 120.200 -0.054 0.000 2.305 17 E HA -0.130 4.220 4.350 -0.000 0.000 0.242 17 E C 0.110 176.706 176.600 -0.007 0.000 1.143 17 E CA 1.165 57.547 56.400 -0.031 0.000 0.716 17 E CB -1.252 28.421 29.700 -0.044 0.000 1.255 17 E HN 0.744 nan 8.360 nan 0.000 0.391 18 D N -0.535 119.874 120.400 0.014 0.000 2.685 18 D HA 0.238 4.878 4.640 -0.000 0.000 0.257 18 D C 1.673 177.982 176.300 0.015 0.000 1.472 18 D CA 0.832 54.841 54.000 0.014 0.000 1.125 18 D CB -0.565 40.250 40.800 0.024 0.000 0.969 18 D HN 0.362 nan 8.370 nan 0.000 0.281 19 G N 0.474 109.290 108.800 0.027 0.000 2.284 19 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 19 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 19 G C 1.432 176.338 174.900 0.010 0.000 0.997 19 G CA 1.225 46.338 45.100 0.022 0.000 0.621 19 G HN 0.434 nan 8.290 nan 0.000 0.534 20 V N -1.174 118.744 119.914 0.006 0.000 2.548 20 V HA 0.232 4.352 4.120 -0.000 0.000 0.249 20 V C 1.696 177.789 176.094 -0.002 0.000 1.055 20 V CA 1.462 63.762 62.300 -0.001 0.000 1.065 20 V CB -0.796 31.025 31.823 -0.003 0.000 0.681 20 V HN 0.580 nan 8.190 nan 0.000 0.462 21 S N 2.220 117.921 115.700 0.002 0.000 2.811 21 S HA 0.188 4.658 4.470 -0.000 0.000 0.325 21 S C -0.109 174.487 174.600 -0.006 0.000 1.224 21 S CA 0.404 58.603 58.200 -0.003 0.000 1.125 21 S CB 0.019 63.221 63.200 0.003 0.000 0.867 21 S HN 0.559 nan 8.310 nan 0.000 0.512 22 I N 6.249 126.811 120.570 -0.013 0.000 2.692 22 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 22 I C -2.767 173.337 176.117 -0.021 0.000 1.191 22 I CA -2.900 58.391 61.300 -0.015 0.000 1.128 22 I CB 0.266 38.257 38.000 -0.015 0.000 1.585 22 I HN 0.236 nan 8.210 nan 0.000 0.558 23 P HA -0.014 nan 4.420 nan 0.000 0.265 23 P C 0.663 177.946 177.300 -0.028 0.000 1.187 23 P CA 0.257 63.339 63.100 -0.029 0.000 0.766 23 P CB 0.812 32.494 31.700 -0.029 0.000 0.820 24 V N 1.252 121.146 119.914 -0.034 0.000 3.431 24 V HA -0.030 4.090 4.120 -0.000 0.000 0.253 24 V C 0.993 177.069 176.094 -0.030 0.000 1.184 24 V CA 1.107 63.389 62.300 -0.031 0.000 1.104 24 V CB -0.897 30.905 31.823 -0.034 0.000 0.799 24 V HN 0.844 nan 8.190 nan 0.000 0.462 25 T N 1.330 115.864 114.554 -0.035 0.000 2.587 25 T HA -0.227 4.123 4.350 -0.000 0.000 0.493 25 T C -0.509 174.175 174.700 -0.027 0.000 0.797 25 T CA 0.789 62.870 62.100 -0.032 0.000 2.583 25 T CB -0.816 68.036 68.868 -0.027 0.000 1.650 25 T HN 0.598 nan 8.240 nan 0.000 0.477 26 V N 8.516 128.412 119.914 -0.029 0.000 2.277 26 V HA 0.501 4.621 4.120 -0.000 0.000 0.269 26 V C 0.790 176.874 176.094 -0.017 0.000 1.036 26 V CA -1.207 61.079 62.300 -0.023 0.000 0.821 26 V CB 0.772 32.579 31.823 -0.026 0.000 1.052 26 V HN 0.844 nan 8.190 nan 0.000 0.462 27 I N 5.386 125.949 120.570 -0.012 0.000 2.948 27 I HA 0.059 4.229 4.170 -0.000 0.000 0.303 27 I C 0.404 176.521 176.117 -0.001 0.000 1.224 27 I CA 1.058 62.355 61.300 -0.005 0.000 1.442 27 I CB 0.656 38.654 38.000 -0.003 0.000 1.328 27 I HN 0.857 nan 8.210 nan 0.000 0.578 28 E N 7.531 127.735 120.200 0.007 0.000 3.132 28 E HA 0.181 4.531 4.350 -0.000 0.000 0.241 28 E C -0.787 175.824 176.600 0.019 0.000 1.196 28 E CA -0.357 56.051 56.400 0.014 0.000 0.869 28 E CB 1.105 30.819 29.700 0.024 0.000 1.387 28 E HN 0.583 nan 8.360 nan 0.000 0.393 29 V N 2.060 121.983 119.914 0.014 0.000 3.930 29 V HA 0.023 4.143 4.120 -0.000 0.000 0.279 29 V C 0.673 176.778 176.094 0.018 0.000 1.009 29 V CA 0.243 62.552 62.300 0.016 0.000 1.018 29 V CB 0.689 32.520 31.823 0.013 0.000 1.220 29 V HN 0.629 nan 8.190 nan 0.000 0.448 30 E N -0.175 120.036 120.200 0.019 0.000 2.485 30 E HA 0.076 4.426 4.350 -0.000 0.000 0.266 30 E C 0.569 177.182 176.600 0.021 0.000 1.090 30 E CA 0.486 56.898 56.400 0.020 0.000 0.987 30 E CB 0.325 30.038 29.700 0.022 0.000 0.974 30 E HN 0.727 nan 8.360 nan 0.000 0.455 31 A N 2.867 125.699 122.820 0.021 0.000 2.042 31 A HA 0.101 4.421 4.320 -0.000 0.000 0.207 31 A C -0.263 177.337 177.584 0.028 0.000 1.598 31 A CA 0.495 52.544 52.037 0.021 0.000 0.818 31 A CB -0.235 18.775 19.000 0.016 0.000 1.169 31 A HN 0.877 nan 8.150 nan 0.000 0.548 32 N N -1.352 117.365 118.700 0.029 0.000 3.886 32 N HA -0.170 4.570 4.740 -0.000 0.000 0.294 32 N C 0.203 175.730 175.510 0.028 0.000 2.109 32 N CA 0.517 53.589 53.050 0.037 0.000 2.630 32 N CB -0.084 38.435 38.487 0.053 0.000 0.502 32 N HN 0.555 nan 8.380 nan 0.000 0.624 33 R N 3.148 123.657 120.500 0.015 0.000 2.096 33 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 33 R C 1.996 178.258 176.300 -0.064 0.000 1.139 33 R CA 2.708 58.800 56.100 -0.015 0.000 0.952 33 R CB -0.186 30.096 30.300 -0.029 0.000 0.854 33 R HN 1.122 nan 8.270 nan 0.000 0.436 34 V N -4.729 115.121 119.914 -0.107 0.000 0.735 34 V HA -0.339 3.781 4.120 -0.000 0.000 0.053 34 V C -0.262 175.524 176.094 -0.514 0.000 2.562 34 V CA 2.149 64.331 62.300 -0.195 0.000 3.564 34 V CB -1.933 29.881 31.823 -0.014 0.000 1.229 34 V HN 0.436 nan 8.190 nan 0.000 1.090 35 T N 0.587 114.919 114.554 -0.371 0.000 2.977 35 T HA 0.678 5.028 4.350 -0.000 0.000 0.345 35 T C -1.533 173.061 174.700 -0.176 0.000 1.562 35 T CA 0.024 61.915 62.100 -0.349 0.000 1.090 35 T CB 1.819 70.584 68.868 -0.172 0.000 1.383 35 T HN 0.706 nan 8.240 nan 0.000 0.484 36 Q N 1.389 121.104 119.800 -0.141 0.000 2.337 36 Q HA 0.612 4.952 4.340 -0.000 0.000 0.264 36 Q C -0.631 175.341 176.000 -0.046 0.000 1.007 36 Q CA -0.656 55.115 55.803 -0.052 0.000 0.727 36 Q CB 1.571 30.293 28.738 -0.028 0.000 1.256 36 Q HN 0.468 nan 8.270 nan 0.000 0.467 37 V N 2.402 122.289 119.914 -0.046 0.000 2.775 37 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 37 V C 0.253 176.301 176.094 -0.077 0.000 1.062 37 V CA -0.027 62.218 62.300 -0.092 0.000 1.063 37 V CB 1.016 32.738 31.823 -0.168 0.000 0.994 37 V HN 0.657 nan 8.190 nan 0.000 0.483 38 K N 1.382 121.700 120.400 -0.137 0.000 2.466 38 K HA 0.336 4.656 4.320 -0.000 0.000 0.277 38 K C 0.022 176.459 176.600 -0.272 0.000 1.039 38 K CA -0.985 55.173 56.287 -0.215 0.000 0.904 38 K CB 1.370 33.775 32.500 -0.157 0.000 1.506 38 K HN 0.495 nan 8.250 nan 0.000 0.441 39 D N 0.685 120.873 120.400 -0.353 0.000 2.143 39 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 39 D C 0.614 176.807 176.300 -0.179 0.000 1.058 39 D CA 1.079 54.910 54.000 -0.282 0.000 0.947 39 D CB -0.049 40.586 40.800 -0.275 0.000 1.269 39 D HN 0.112 nan 8.370 nan 0.000 0.498 40 L N 1.059 122.198 121.223 -0.141 0.000 2.578 40 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 40 L C 0.289 177.104 176.870 -0.092 0.000 1.227 40 L CA 0.543 55.324 54.840 -0.098 0.000 0.900 40 L CB -0.973 41.040 42.059 -0.077 0.000 1.144 40 L HN 0.480 nan 8.230 nan 0.000 0.496 41 A N 4.865 127.639 122.820 -0.077 0.000 2.443 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.686 41 A C 0.970 178.500 177.584 -0.089 0.000 0.144 41 A CA 0.592 52.589 52.037 -0.068 0.000 0.033 41 A CB -0.905 18.065 19.000 -0.050 0.000 3.972 41 A HN 1.127 nan 8.150 nan 0.000 0.548 42 N N -0.067 118.583 118.700 -0.082 0.000 2.946 42 N HA -0.285 4.455 4.740 -0.000 0.000 0.228 42 N C 0.559 175.988 175.510 -0.135 0.000 0.873 42 N CA 2.457 55.443 53.050 -0.106 0.000 1.029 42 N CB -1.316 37.103 38.487 -0.114 0.000 1.047 42 N HN 1.507 nan 8.380 nan 0.000 0.612 43 D N -2.244 118.080 120.400 -0.126 0.000 5.007 43 D HA -0.140 4.500 4.640 -0.000 0.000 0.136 43 D C 0.952 177.150 176.300 -0.171 0.000 0.632 43 D CA 1.919 55.840 54.000 -0.131 0.000 1.164 43 D CB -1.599 39.125 40.800 -0.127 0.000 0.771 43 D HN 0.416 nan 8.370 nan 0.000 0.574 44 G N -1.057 107.612 108.800 -0.219 0.000 2.543 44 G HA2 0.412 4.372 3.960 -0.000 0.000 0.267 44 G HA3 0.412 4.372 3.960 -0.000 0.000 0.267 44 G C 0.356 175.033 174.900 -0.372 0.000 1.406 44 G CA 0.391 45.313 45.100 -0.298 0.000 1.048 44 G HN 0.310 nan 8.290 nan 0.000 0.548 45 Y N 0.386 120.322 120.300 -0.607 0.000 2.337 45 Y HA 0.101 4.651 4.550 -0.000 0.000 0.247 45 Y C 1.830 177.455 175.900 -0.459 0.000 1.036 45 Y CA 1.545 59.345 58.100 -0.500 0.000 1.041 45 Y CB -0.407 37.744 38.460 -0.516 0.000 1.021 45 Y HN 0.644 nan 8.280 nan 0.000 0.473 46 R N -1.539 118.792 120.500 -0.282 0.000 3.672 46 R HA -0.003 4.337 4.340 -0.000 0.000 0.560 46 R C -0.913 175.469 176.300 0.137 0.000 0.241 46 R CA 0.552 56.658 56.100 0.009 0.000 1.736 46 R CB -1.721 28.395 30.300 -0.307 0.000 0.986 46 R HN 0.673 nan 8.270 nan 0.000 0.574 47 A N 0.313 123.280 122.820 0.245 0.000 2.333 47 A HA 0.305 4.625 4.320 -0.000 0.000 0.298 47 A C -0.192 177.541 177.584 0.248 0.000 1.239 47 A CA -0.841 51.303 52.037 0.178 0.000 0.896 47 A CB 0.394 19.473 19.000 0.132 0.000 1.421 47 A HN 0.410 nan 8.150 nan 0.000 0.433 48 I N 1.618 122.319 120.570 0.218 0.000 3.245 48 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 48 I C 0.691 176.886 176.117 0.129 0.000 1.269 48 I CA 1.398 62.840 61.300 0.238 0.000 1.383 48 I CB 0.021 38.093 38.000 0.119 0.000 1.337 48 I HN 0.873 nan 8.210 nan 0.000 0.599 49 Q N 2.975 122.839 119.800 0.106 0.000 2.598 49 Q HA 0.234 4.574 4.340 -0.000 0.000 0.237 49 Q C -2.191 173.833 176.000 0.040 0.000 0.914 49 Q CA -0.538 55.296 55.803 0.052 0.000 1.065 49 Q CB 0.562 29.324 28.738 0.041 0.000 1.586 49 Q HN 0.289 nan 8.270 nan 0.000 0.484 50 V N 2.662 122.599 119.914 0.038 0.000 2.184 50 V HA 0.210 4.330 4.120 -0.000 0.000 0.262 50 V C 0.460 176.570 176.094 0.026 0.000 1.209 50 V CA -0.226 62.094 62.300 0.034 0.000 1.070 50 V CB 0.407 32.257 31.823 0.045 0.000 1.244 50 V HN 0.789 nan 8.190 nan 0.000 0.477 51 T N 3.639 118.202 114.554 0.015 0.000 4.622 51 T HA 0.209 4.559 4.350 -0.000 0.000 0.223 51 T C 0.939 175.646 174.700 0.013 0.000 0.939 51 T CA 0.691 62.799 62.100 0.014 0.000 1.070 51 T CB -0.488 68.383 68.868 0.006 0.000 1.391 51 T HN 0.939 nan 8.240 nan 0.000 1.063 52 T N -1.831 112.734 114.554 0.018 0.000 2.544 52 T HA 0.629 4.979 4.350 -0.000 0.000 0.192 52 T C 1.003 175.715 174.700 0.020 0.000 0.796 52 T CA -0.013 62.097 62.100 0.016 0.000 1.371 52 T CB 0.691 69.567 68.868 0.014 0.000 2.042 52 T HN 0.443 nan 8.240 nan 0.000 0.424 53 G N 0.718 109.530 108.800 0.019 0.000 2.155 53 G HA2 0.372 4.332 3.960 -0.000 0.000 0.130 53 G HA3 0.372 4.332 3.960 -0.000 0.000 0.130 53 G C 0.207 175.116 174.900 0.014 0.000 1.027 53 G CA 0.065 45.177 45.100 0.020 0.000 0.705 53 G HN 1.323 nan 8.290 nan 0.000 0.496 54 A N 0.796 123.623 122.820 0.011 0.000 2.548 54 A HA 0.487 4.807 4.320 -0.000 0.000 0.247 54 A C 0.862 178.450 177.584 0.006 0.000 1.067 54 A CA 0.706 52.748 52.037 0.008 0.000 0.757 54 A CB 0.034 19.038 19.000 0.006 0.000 0.996 54 A HN 0.607 nan 8.150 nan 0.000 0.504 55 K N 2.138 122.541 120.400 0.006 0.000 2.405 55 K HA -0.006 4.314 4.320 -0.000 0.000 0.273 55 K C 0.137 176.737 176.600 0.001 0.000 1.116 55 K CA 0.811 57.101 56.287 0.004 0.000 1.155 55 K CB 0.169 32.672 32.500 0.005 0.000 0.858 55 K HN 0.590 nan 8.250 nan 0.000 0.477 56 K N 3.139 123.537 120.400 -0.003 0.000 2.606 56 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 56 K C 0.621 177.215 176.600 -0.010 0.000 1.048 56 K CA -0.262 56.022 56.287 -0.006 0.000 1.017 56 K CB 0.460 32.956 32.500 -0.007 0.000 1.413 56 K HN 0.634 nan 8.250 nan 0.000 0.568 57 A N 2.663 125.479 122.820 -0.006 0.000 1.865 57 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 57 A C 0.364 177.943 177.584 -0.007 0.000 1.191 57 A CA 1.328 53.362 52.037 -0.006 0.000 0.623 57 A CB -0.331 18.669 19.000 -0.001 0.000 0.826 57 A HN 0.643 nan 8.150 nan 0.000 0.444 58 N N -0.077 118.620 118.700 -0.004 0.000 2.462 58 N HA 0.538 5.278 4.740 -0.000 0.000 0.242 58 N C -0.424 175.083 175.510 -0.005 0.000 1.010 58 N CA -0.139 52.909 53.050 -0.004 0.000 0.939 58 N CB 1.228 39.714 38.487 -0.000 0.000 1.127 58 N HN 0.415 nan 8.380 nan 0.000 0.509 59 R N 1.043 121.539 120.500 -0.007 0.000 2.698 59 R HA 0.469 4.809 4.340 -0.000 0.000 0.275 59 R C -1.187 175.111 176.300 -0.004 0.000 1.001 59 R CA -0.900 55.196 56.100 -0.007 0.000 0.896 59 R CB 0.744 31.035 30.300 -0.016 0.000 1.218 59 R HN 0.233 nan 8.270 nan 0.000 0.462 60 V N 1.423 121.338 119.914 0.002 0.000 2.901 60 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 60 V C 1.503 177.601 176.094 0.007 0.000 1.084 60 V CA 0.554 62.858 62.300 0.006 0.000 1.184 60 V CB 0.696 32.525 31.823 0.010 0.000 0.941 60 V HN 0.985 nan 8.190 nan 0.000 0.493 61 T N 2.675 117.235 114.554 0.009 0.000 2.607 61 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 61 T C 1.877 176.591 174.700 0.023 0.000 1.049 61 T CA 2.426 64.535 62.100 0.014 0.000 1.162 61 T CB -0.366 68.511 68.868 0.014 0.000 0.863 61 T HN 0.965 nan 8.240 nan 0.000 0.424 62 K N 1.006 121.422 120.400 0.026 0.000 2.089 62 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 62 K C -0.358 176.272 176.600 0.050 0.000 1.048 62 K CA 1.673 57.983 56.287 0.037 0.000 0.926 62 K CB -2.168 30.352 32.500 0.032 0.000 0.714 62 K HN 0.405 nan 8.250 nan 0.000 0.448 63 P HA -0.093 nan 4.420 nan 0.000 0.216 63 P C 1.461 178.775 177.300 0.023 0.000 1.153 63 P CA 1.119 64.243 63.100 0.039 0.000 0.844 63 P CB -0.034 31.680 31.700 0.024 0.000 0.787 64 E N -0.284 119.910 120.200 -0.011 0.000 2.267 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 64 E C 1.527 178.112 176.600 -0.026 0.000 0.998 64 E CA 1.051 57.400 56.400 -0.086 0.000 0.830 64 E CB -0.320 29.347 29.700 -0.056 0.000 0.751 64 E HN 0.108 nan 8.360 nan 0.000 0.491 65 A N -0.218 122.668 122.820 0.110 0.000 2.220 65 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 65 A C 2.108 179.876 177.584 0.307 0.000 1.176 65 A CA 0.511 52.685 52.037 0.228 0.000 0.834 65 A CB -0.124 18.942 19.000 0.110 0.000 0.868 65 A HN 0.346 nan 8.150 nan 0.000 0.488 66 G N 0.314 109.257 108.800 0.238 0.000 2.527 66 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 66 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 66 G C 0.711 175.852 174.900 0.403 0.000 1.117 66 G CA 0.941 46.191 45.100 0.250 0.000 0.759 66 G HN 0.805 nan 8.290 nan 0.000 0.556 67 H N -1.879 117.342 119.070 0.252 0.000 2.463 67 H HA 0.645 5.201 4.556 -0.000 0.000 0.332 67 H C -1.823 173.749 175.328 0.406 0.000 1.127 67 H CA -2.793 53.465 56.048 0.349 0.000 1.238 67 H CB 1.388 31.280 29.762 0.218 0.000 1.478 67 H HN -0.045 nan 8.280 nan 0.000 0.499 68 F N 2.050 121.981 119.950 -0.031 0.000 3.572 68 F HA 0.510 5.037 4.527 -0.000 0.000 0.375 68 F C -1.244 173.837 175.800 -1.198 0.000 1.152 68 F CA 0.264 57.856 58.000 -0.680 0.000 1.445 68 F CB 0.103 38.748 39.000 -0.592 0.000 1.917 68 F HN 1.049 nan 8.300 nan 0.000 0.797 69 A N 4.354 126.437 122.820 -1.228 0.000 1.790 69 A HA 0.458 4.778 4.320 -0.000 0.000 0.156 69 A C 0.172 177.391 177.584 -0.607 0.000 1.550 69 A CA -0.170 51.293 52.037 -0.956 0.000 2.855 69 A CB 0.432 19.192 19.000 -0.399 0.000 3.052 69 A HN 0.235 nan 8.150 nan 0.000 1.297 70 K N -0.029 120.192 120.400 -0.299 0.000 2.218 70 K HA 0.460 4.780 4.320 -0.000 0.000 0.222 70 K C 2.092 178.625 176.600 -0.112 0.000 1.030 70 K CA 1.187 57.362 56.287 -0.185 0.000 0.946 70 K CB -1.182 31.253 32.500 -0.109 0.000 1.000 70 K HN 0.607 nan 8.250 nan 0.000 0.461 71 A N 0.683 123.474 122.820 -0.048 0.000 2.015 71 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 71 A C 1.577 179.186 177.584 0.043 0.000 1.163 71 A CA 2.319 54.356 52.037 0.001 0.000 0.646 71 A CB -0.740 18.273 19.000 0.021 0.000 0.806 71 A HN 0.550 nan 8.150 nan 0.000 0.448 72 G N -1.835 106.991 108.800 0.044 0.000 4.933 72 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.285 72 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.285 72 G C 0.595 175.696 174.900 0.335 0.000 1.596 72 G CA 0.462 45.680 45.100 0.197 0.000 1.081 72 G HN 1.762 nan 8.290 nan 0.000 0.710 73 V N 0.187 120.248 119.914 0.244 0.000 3.718 73 V HA 0.045 4.165 4.120 -0.000 0.000 0.530 73 V C -0.042 176.121 176.094 0.115 0.000 0.682 73 V CA 2.066 64.453 62.300 0.144 0.000 2.090 73 V CB -0.348 31.541 31.823 0.110 0.000 2.494 73 V HN 1.506 nan 8.190 nan 0.000 0.517 74 E N 0.741 120.964 120.200 0.039 0.000 2.356 74 E HA 0.804 5.154 4.350 -0.000 0.000 0.275 74 E C 0.100 176.709 176.600 0.016 0.000 0.904 74 E CA 0.006 56.405 56.400 -0.001 0.000 0.757 74 E CB 2.319 31.976 29.700 -0.072 0.000 1.232 74 E HN 1.075 nan 8.360 nan 0.000 0.442 75 A N 1.911 124.742 122.820 0.019 0.000 2.446 75 A HA 0.849 5.169 4.320 -0.000 0.000 0.199 75 A C 0.726 178.319 177.584 0.015 0.000 1.677 75 A CA 0.712 52.761 52.037 0.020 0.000 1.600 75 A CB 0.394 19.412 19.000 0.030 0.000 1.583 75 A HN 0.756 nan 8.150 nan 0.000 0.551 76 G N -0.528 108.284 108.800 0.021 0.000 4.302 76 G HA2 0.246 4.206 3.960 -0.000 0.000 0.137 76 G HA3 0.246 4.206 3.960 -0.000 0.000 0.137 76 G C 0.607 175.523 174.900 0.026 0.000 1.147 76 G CA 0.465 45.576 45.100 0.019 0.000 1.041 76 G HN 0.872 nan 8.290 nan 0.000 0.344 77 R N 0.431 120.944 120.500 0.022 0.000 3.160 77 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 77 R C 0.368 176.692 176.300 0.039 0.000 1.167 77 R CA 0.598 56.713 56.100 0.025 0.000 1.124 77 R CB -0.099 30.207 30.300 0.011 0.000 1.034 77 R HN 1.166 nan 8.270 nan 0.000 0.536 78 G N -0.205 108.621 108.800 0.043 0.000 2.287 78 G HA2 0.359 4.319 3.960 -0.000 0.000 0.303 78 G HA3 0.359 4.319 3.960 -0.000 0.000 0.303 78 G C -1.645 173.309 174.900 0.090 0.000 2.212 78 G CA -0.663 44.482 45.100 0.075 0.000 0.928 78 G HN 0.410 nan 8.290 nan 0.000 0.440 79 L N 1.983 123.223 121.223 0.028 0.000 2.585 79 L HA 1.005 5.345 4.340 -0.000 0.000 0.260 79 L C -0.385 176.480 176.870 -0.008 0.000 1.085 79 L CA -0.778 53.976 54.840 -0.143 0.000 0.913 79 L CB 1.374 43.285 42.059 -0.247 0.000 1.638 79 L HN 0.667 nan 8.230 nan 0.000 0.531 80 W N -1.247 120.078 121.300 0.042 0.000 2.882 80 W HA 0.316 4.976 4.660 -0.000 0.000 0.382 80 W C -0.771 175.797 176.519 0.081 0.000 1.143 80 W CA -0.339 57.040 57.345 0.057 0.000 1.155 80 W CB 1.053 30.557 29.460 0.073 0.000 1.466 80 W HN 0.484 nan 8.180 nan 0.000 0.570 81 E N 0.149 120.643 120.200 0.491 0.000 2.831 81 E HA 0.580 4.930 4.350 -0.000 0.000 0.254 81 E C -0.355 176.718 176.600 0.788 0.000 1.015 81 E CA 0.924 57.551 56.400 0.378 0.000 1.016 81 E CB 0.728 30.535 29.700 0.178 0.000 2.665 81 E HN 0.332 nan 8.360 nan 0.000 0.583 82 F N -1.425 118.652 119.950 0.212 0.000 4.171 82 F HA 0.143 4.670 4.527 -0.000 0.000 0.269 82 F C -1.227 174.445 175.800 -0.213 0.000 0.695 82 F CA 0.022 58.095 58.000 0.122 0.000 0.770 82 F CB -0.321 38.770 39.000 0.152 0.000 2.448 82 F HN 0.096 nan 8.300 nan 0.000 0.331 83 R N 2.408 122.846 120.500 -0.103 0.000 2.623 83 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 83 R C -0.656 175.428 176.300 -0.360 0.000 1.043 83 R CA 0.925 56.667 56.100 -0.596 0.000 1.083 83 R CB 0.665 30.856 30.300 -0.182 0.000 0.974 83 R HN 0.665 nan 8.270 nan 0.000 0.436 84 L N 2.206 123.160 121.223 -0.449 0.000 2.068 84 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 84 L C -1.376 175.405 176.870 -0.149 0.000 0.541 84 L CA 0.735 55.457 54.840 -0.197 0.000 1.205 84 L CB -0.517 41.473 42.059 -0.115 0.000 1.668 84 L HN 0.799 nan 8.230 nan 0.000 0.338 85 A N 0.147 122.921 122.820 -0.077 0.000 2.331 85 A HA 0.459 4.779 4.320 -0.000 0.000 0.222 85 A C -0.494 177.091 177.584 0.002 0.000 2.613 85 A CA -0.189 51.840 52.037 -0.012 0.000 1.791 85 A CB -0.560 18.438 19.000 -0.003 0.000 0.519 85 A HN 0.353 nan 8.150 nan 0.000 0.763 86 E N 0.370 120.571 120.200 0.001 0.000 2.408 86 E HA 0.503 4.853 4.350 -0.000 0.000 0.259 86 E C 1.388 178.001 176.600 0.023 0.000 1.110 86 E CA 1.279 57.685 56.400 0.011 0.000 0.929 86 E CB 0.600 30.310 29.700 0.016 0.000 0.971 86 E HN 0.590 nan 8.360 nan 0.000 0.438 87 G N 1.083 109.895 108.800 0.018 0.000 2.443 87 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.286 87 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.286 87 G C -0.269 174.647 174.900 0.027 0.000 1.393 87 G CA -0.122 44.992 45.100 0.023 0.000 1.080 87 G HN 0.539 nan 8.290 nan 0.000 0.566 88 E N -0.503 119.719 120.200 0.036 0.000 2.812 88 E HA 0.248 4.598 4.350 -0.000 0.000 0.211 88 E C 0.416 177.065 176.600 0.083 0.000 0.986 88 E CA -0.249 56.180 56.400 0.048 0.000 1.119 88 E CB 0.563 30.303 29.700 0.067 0.000 1.046 88 E HN 0.499 nan 8.360 nan 0.000 0.474 89 E N -0.416 119.819 120.200 0.060 0.000 2.849 89 E HA 0.165 4.515 4.350 -0.000 0.000 0.288 89 E C -0.084 176.610 176.600 0.156 0.000 1.469 89 E CA 0.588 57.050 56.400 0.104 0.000 1.339 89 E CB 0.279 30.014 29.700 0.058 0.000 0.972 89 E HN 0.039 nan 8.360 nan 0.000 0.619 90 F N -2.122 117.827 119.950 -0.002 0.000 3.754 90 F HA 0.233 4.760 4.527 -0.000 0.000 0.316 90 F C -0.187 175.632 175.800 0.032 0.000 1.326 90 F CA -0.526 57.484 58.000 0.017 0.000 0.958 90 F CB 0.482 39.467 39.000 -0.025 0.000 1.703 90 F HN 0.186 nan 8.300 nan 0.000 0.497 91 T N 2.158 116.872 114.554 0.267 0.000 3.579 91 T HA 0.593 4.943 4.350 -0.000 0.000 0.328 91 T C -0.743 174.034 174.700 0.128 0.000 1.481 91 T CA -0.199 61.997 62.100 0.160 0.000 1.144 91 T CB -1.050 67.918 68.868 0.166 0.000 1.205 91 T HN 0.657 nan 8.240 nan 0.000 0.812 92 V N -2.899 117.078 119.914 0.103 0.000 3.300 92 V HA 0.902 5.022 4.120 -0.000 0.000 0.289 92 V C 0.152 176.279 176.094 0.056 0.000 1.533 92 V CA -0.789 61.549 62.300 0.063 0.000 1.059 92 V CB 0.950 32.801 31.823 0.046 0.000 1.161 92 V HN 1.000 nan 8.190 nan 0.000 0.462 93 G N 1.086 109.907 108.800 0.034 0.000 2.438 93 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.272 93 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.272 93 G C -0.087 174.828 174.900 0.026 0.000 0.991 93 G CA 0.787 45.904 45.100 0.028 0.000 1.348 93 G HN 1.501 nan 8.290 nan 0.000 0.483 94 Q N 0.448 120.261 119.800 0.021 0.000 2.432 94 Q HA 0.460 4.800 4.340 -0.000 0.000 0.264 94 Q C 1.291 177.298 176.000 0.011 0.000 1.035 94 Q CA 0.425 56.239 55.803 0.019 0.000 0.908 94 Q CB 0.719 29.467 28.738 0.016 0.000 1.280 94 Q HN 0.638 nan 8.270 nan 0.000 0.455 95 S N 2.438 118.144 115.700 0.010 0.000 2.646 95 S HA 0.496 4.966 4.470 -0.000 0.000 0.192 95 S C 0.196 174.794 174.600 -0.003 0.000 1.218 95 S CA -0.157 58.044 58.200 0.002 0.000 1.545 95 S CB 0.247 63.450 63.200 0.005 0.000 0.737 95 S HN 0.592 nan 8.310 nan 0.000 0.467 96 I N -0.558 120.008 120.570 -0.006 0.000 3.149 96 I HA 0.305 4.475 4.170 -0.000 0.000 0.310 96 I C 0.218 176.343 176.117 0.013 0.000 1.343 96 I CA -0.457 60.839 61.300 -0.006 0.000 0.955 96 I CB 1.887 39.866 38.000 -0.034 0.000 1.309 96 I HN 0.505 nan 8.210 nan 0.000 0.478 97 S N 0.979 116.698 115.700 0.030 0.000 2.511 97 S HA 0.213 4.683 4.470 -0.000 0.000 0.214 97 S C 0.347 175.027 174.600 0.134 0.000 0.997 97 S CA 0.047 58.288 58.200 0.069 0.000 0.908 97 S CB 0.198 63.433 63.200 0.059 0.000 0.803 97 S HN 0.359 nan 8.310 nan 0.000 0.504 98 V N 2.999 122.950 119.914 0.062 0.000 2.219 98 V HA 0.381 4.501 4.120 -0.000 0.000 0.267 98 V C 0.052 175.930 176.094 -0.361 0.000 1.266 98 V CA -0.697 61.612 62.300 0.015 0.000 1.270 98 V CB 0.034 31.857 31.823 -0.001 0.000 1.356 98 V HN 0.308 nan 8.190 nan 0.000 0.490 99 E N 2.138 122.097 120.200 -0.403 0.000 2.442 99 E HA 0.067 4.417 4.350 -0.000 0.000 0.260 99 E C -0.001 175.942 176.600 -1.094 0.000 1.148 99 E CA -0.236 55.871 56.400 -0.489 0.000 0.976 99 E CB 0.540 30.157 29.700 -0.139 0.000 0.967 99 E HN 0.418 nan 8.360 nan 0.000 0.454 100 L N 5.348 126.219 121.223 -0.587 0.000 2.363 100 L HA 0.161 4.501 4.340 -0.000 0.000 0.286 100 L C -0.853 175.800 176.870 -0.362 0.000 1.106 100 L CA 0.317 54.859 54.840 -0.497 0.000 0.859 100 L CB -0.986 40.940 42.059 -0.221 0.000 1.223 100 L HN 0.697 nan 8.230 nan 0.000 0.446 101 F N 2.993 122.937 119.950 -0.009 0.000 2.936 101 F HA 0.645 5.172 4.527 -0.000 0.000 0.334 101 F C 0.701 176.496 175.800 -0.008 0.000 1.170 101 F CA -0.444 57.550 58.000 -0.010 0.000 1.104 101 F CB -1.485 37.508 39.000 -0.012 0.000 1.216 101 F HN 0.561 nan 8.300 nan 0.000 0.518 102 A N 1.231 124.198 122.820 0.245 0.000 5.700 102 A HA -0.321 3.999 4.320 -0.000 0.000 0.288 102 A C 0.877 178.621 177.584 0.266 0.000 2.009 102 A CA 2.031 54.178 52.037 0.183 0.000 0.716 102 A CB -1.792 17.272 19.000 0.106 0.000 1.208 102 A HN 0.397 nan 8.150 nan 0.000 0.371 103 D N -1.978 118.504 120.400 0.136 0.000 2.470 103 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 103 D C 0.549 176.866 176.300 0.027 0.000 1.054 103 D CA 1.320 55.370 54.000 0.082 0.000 0.896 103 D CB 0.477 41.310 40.800 0.054 0.000 1.118 103 D HN 1.115 nan 8.370 nan 0.000 0.497 104 V N -0.215 119.719 119.914 0.033 0.000 2.260 104 V HA 0.513 4.633 4.120 -0.000 0.000 0.263 104 V C -0.169 175.933 176.094 0.013 0.000 1.036 104 V CA -0.839 61.466 62.300 0.009 0.000 0.874 104 V CB 0.724 32.553 31.823 0.009 0.000 1.116 104 V HN -0.170 nan 8.190 nan 0.000 0.454 105 K N 1.970 122.373 120.400 0.004 0.000 2.444 105 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 105 K C -0.803 175.785 176.600 -0.020 0.000 0.993 105 K CA -0.937 55.358 56.287 0.012 0.000 0.847 105 K CB 2.049 34.585 32.500 0.060 0.000 1.340 105 K HN 0.421 nan 8.250 nan 0.000 0.446 106 K N 2.054 122.447 120.400 -0.012 0.000 2.211 106 K HA 0.281 4.601 4.320 -0.000 0.000 0.275 106 K C -0.142 176.443 176.600 -0.026 0.000 1.024 106 K CA -0.583 55.688 56.287 -0.026 0.000 0.887 106 K CB 1.303 33.793 32.500 -0.018 0.000 1.084 106 K HN 0.332 nan 8.250 nan 0.000 0.463 107 V N 0.782 120.667 119.914 -0.047 0.000 3.403 107 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 107 V C -0.119 175.954 176.094 -0.034 0.000 1.060 107 V CA -0.692 61.582 62.300 -0.044 0.000 1.053 107 V CB 0.655 32.433 31.823 -0.076 0.000 1.198 107 V HN 0.638 nan 8.190 nan 0.000 0.447 108 D N -0.286 120.095 120.400 -0.033 0.000 2.656 108 D HA 0.361 5.001 4.640 -0.000 0.000 0.303 108 D C -0.532 175.745 176.300 -0.037 0.000 1.199 108 D CA -0.171 53.809 54.000 -0.033 0.000 0.797 108 D CB 0.887 41.669 40.800 -0.031 0.000 1.170 108 D HN 0.310 nan 8.370 nan 0.000 0.509 109 V N 0.961 120.852 119.914 -0.038 0.000 2.681 109 V HA 0.077 4.197 4.120 -0.000 0.000 0.306 109 V C 0.738 176.809 176.094 -0.037 0.000 1.077 109 V CA 0.667 62.944 62.300 -0.038 0.000 1.224 109 V CB 0.507 32.308 31.823 -0.037 0.000 0.879 109 V HN 0.365 nan 8.190 nan 0.000 0.494 110 T N 4.054 118.584 114.554 -0.040 0.000 2.949 110 T HA 0.669 5.019 4.350 -0.000 0.000 0.300 110 T C 0.255 174.933 174.700 -0.037 0.000 0.988 110 T CA 0.054 62.130 62.100 -0.040 0.000 0.993 110 T CB 1.506 70.343 68.868 -0.052 0.000 0.984 110 T HN 1.090 nan 8.240 nan 0.000 0.442 111 G N 1.282 110.066 108.800 -0.028 0.000 3.022 111 G HA2 0.739 4.699 3.960 -0.000 0.000 0.284 111 G HA3 0.739 4.699 3.960 -0.000 0.000 0.284 111 G C -0.672 174.218 174.900 -0.017 0.000 1.375 111 G CA -0.784 44.302 45.100 -0.023 0.000 0.902 111 G HN 0.685 nan 8.290 nan 0.000 0.538 112 T N -1.021 113.525 114.554 -0.013 0.000 2.749 112 T HA 0.545 4.894 4.350 -0.000 0.000 0.287 112 T C 0.743 175.440 174.700 -0.004 0.000 0.970 112 T CA 0.114 62.210 62.100 -0.007 0.000 0.980 112 T CB 0.903 69.768 68.868 -0.005 0.000 0.924 112 T HN 1.297 nan 8.240 nan 0.000 0.456 113 S N 2.879 118.578 115.700 -0.002 0.000 2.550 113 S HA 0.080 4.550 4.470 -0.000 0.000 0.285 113 S C 0.444 175.046 174.600 0.003 0.000 1.326 113 S CA -0.584 57.616 58.200 0.001 0.000 1.037 113 S CB 0.154 63.358 63.200 0.006 0.000 0.838 113 S HN 0.897 nan 8.310 nan 0.000 0.519 114 K N 0.992 121.394 120.400 0.003 0.000 2.188 114 K HA 0.433 4.753 4.320 -0.000 0.000 0.246 114 K C 0.450 177.056 176.600 0.009 0.000 1.026 114 K CA 0.708 56.998 56.287 0.005 0.000 0.871 114 K CB -0.129 32.373 32.500 0.004 0.000 1.042 114 K HN 0.888 nan 8.250 nan 0.000 0.509 115 G N 1.899 110.706 108.800 0.012 0.000 2.660 115 G HA2 0.231 4.191 3.960 -0.000 0.000 0.305 115 G HA3 0.231 4.191 3.960 -0.000 0.000 0.305 115 G C -0.267 174.647 174.900 0.024 0.000 1.329 115 G CA -0.553 44.557 45.100 0.017 0.000 1.000 115 G HN 0.482 nan 8.290 nan 0.000 0.514 116 K N 1.531 121.949 120.400 0.031 0.000 1.985 116 K HA 0.368 4.688 4.320 -0.000 0.000 0.210 116 K C 1.711 178.345 176.600 0.056 0.000 1.047 116 K CA 1.656 57.968 56.287 0.042 0.000 0.932 116 K CB -0.363 32.168 32.500 0.052 0.000 0.716 116 K HN 1.109 nan 8.250 nan 0.000 0.439 117 G N -1.067 107.771 108.800 0.064 0.000 2.352 117 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.324 117 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.324 117 G C -0.928 174.056 174.900 0.140 0.000 1.249 117 G CA -0.586 44.562 45.100 0.081 0.000 1.053 117 G HN 0.172 nan 8.290 nan 0.000 0.492 118 F N 1.665 121.627 119.950 0.020 0.000 2.629 118 F HA 0.380 4.907 4.527 -0.000 0.000 0.377 118 F C 0.903 176.719 175.800 0.027 0.000 1.101 118 F CA 0.805 58.819 58.000 0.023 0.000 1.301 118 F CB 0.389 39.401 39.000 0.020 0.000 1.062 118 F HN 1.105 nan 8.300 nan 0.000 0.583 119 A N 4.668 127.832 122.820 0.573 0.000 2.486 119 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 119 A C -0.230 177.522 177.584 0.279 0.000 1.048 119 A CA -0.168 52.042 52.037 0.288 0.000 0.696 119 A CB 0.864 19.973 19.000 0.182 0.000 1.278 119 A HN 0.996 nan 8.150 nan 0.000 0.405 120 G N -0.280 108.606 108.800 0.144 0.000 2.683 120 G HA2 0.358 4.318 3.960 -0.000 0.000 0.260 120 G HA3 0.358 4.318 3.960 -0.000 0.000 0.260 120 G C 1.079 176.071 174.900 0.154 0.000 1.238 120 G CA 0.656 45.827 45.100 0.119 0.000 0.934 120 G HN 1.365 nan 8.290 nan 0.000 0.534 121 T N -1.668 112.972 114.554 0.143 0.000 3.085 121 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 121 T C 2.183 176.991 174.700 0.181 0.000 1.127 121 T CA 1.316 63.517 62.100 0.169 0.000 1.103 121 T CB -0.127 68.829 68.868 0.146 0.000 0.921 121 T HN 0.127 nan 8.240 nan 0.000 0.510 122 V N 0.955 120.957 119.914 0.147 0.000 2.346 122 V HA 0.048 4.168 4.120 -0.000 0.000 0.244 122 V C 2.611 178.770 176.094 0.108 0.000 1.037 122 V CA 1.958 64.341 62.300 0.139 0.000 1.029 122 V CB -0.452 31.451 31.823 0.133 0.000 0.663 122 V HN 0.467 nan 8.190 nan 0.000 0.454 123 K N -0.568 119.891 120.400 0.099 0.000 2.166 123 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 123 K C 2.443 179.096 176.600 0.088 0.000 1.052 123 K CA 0.343 56.673 56.287 0.071 0.000 0.969 123 K CB 0.002 32.541 32.500 0.065 0.000 0.761 123 K HN 0.113 nan 8.250 nan 0.000 0.459 124 R N -0.060 120.526 120.500 0.143 0.000 2.082 124 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 124 R C 0.462 176.917 176.300 0.259 0.000 1.136 124 R CA 1.165 57.377 56.100 0.187 0.000 0.935 124 R CB -0.270 30.156 30.300 0.210 0.000 0.842 124 R HN 0.346 nan 8.270 nan 0.000 0.430 125 W N 1.126 122.468 121.300 0.070 0.000 2.702 125 W HA 0.141 4.801 4.660 -0.000 0.000 0.331 125 W C -0.404 176.152 176.519 0.062 0.000 1.049 125 W CA -0.716 56.672 57.345 0.072 0.000 1.230 125 W CB 0.957 30.484 29.460 0.113 0.000 1.408 125 W HN 0.108 nan 8.180 nan 0.000 0.492 126 N N 2.833 121.263 118.700 -0.449 0.000 2.666 126 N HA -0.116 4.624 4.740 -0.000 0.000 0.194 126 N C -0.337 175.077 175.510 -0.160 0.000 1.220 126 N CA 0.713 53.574 53.050 -0.316 0.000 0.928 126 N CB -0.331 37.864 38.487 -0.487 0.000 0.997 126 N HN 0.089 nan 8.380 nan 0.000 0.447 127 F N 2.604 122.682 119.950 0.214 0.000 2.334 127 F HA 0.458 4.985 4.527 -0.000 0.000 0.367 127 F C 0.748 176.657 175.800 0.182 0.000 1.115 127 F CA -0.892 57.267 58.000 0.264 0.000 1.116 127 F CB 0.204 39.473 39.000 0.449 0.000 1.230 127 F HN 0.012 nan 8.300 nan 0.000 0.484 128 R N 2.034 122.744 120.500 0.350 0.000 3.086 128 R HA 0.469 4.809 4.340 -0.000 0.000 0.286 128 R C -1.178 175.165 176.300 0.072 0.000 0.958 128 R CA -0.001 56.208 56.100 0.181 0.000 0.822 128 R CB 0.969 31.368 30.300 0.165 0.000 1.382 128 R HN 0.522 nan 8.270 nan 0.000 0.519 129 T N -1.399 113.069 114.554 -0.145 0.000 2.521 129 T HA 0.142 4.492 4.350 -0.000 0.000 0.181 129 T C -1.531 172.536 174.700 -1.055 0.000 1.985 129 T CA 1.365 63.085 62.100 -0.634 0.000 0.911 129 T CB -0.891 67.850 68.868 -0.211 0.000 2.378 129 T HN 1.077 nan 8.240 nan 0.000 0.318 130 Q N 1.169 120.675 119.800 -0.491 0.000 2.934 130 Q HA 0.053 4.393 4.340 -0.000 0.000 0.027 130 Q C -1.506 174.414 176.000 -0.134 0.000 1.621 130 Q CA 0.989 56.648 55.803 -0.240 0.000 0.227 130 Q CB -0.544 28.097 28.738 -0.163 0.000 2.499 130 Q HN 0.931 nan 8.270 nan 0.000 0.316 131 D N 0.405 120.804 120.400 -0.002 0.000 2.539 131 D HA 0.692 5.332 4.640 -0.000 0.000 0.280 131 D C -0.050 176.303 176.300 0.088 0.000 1.208 131 D CA 0.057 54.096 54.000 0.066 0.000 1.088 131 D CB 0.849 41.680 40.800 0.050 0.000 1.149 131 D HN 0.802 nan 8.370 nan 0.000 0.596 132 A N -1.214 121.653 122.820 0.079 0.000 2.624 132 A HA 0.201 4.521 4.320 -0.000 0.000 0.287 132 A C 1.249 178.866 177.584 0.054 0.000 1.087 132 A CA -0.193 51.883 52.037 0.064 0.000 0.964 132 A CB 0.052 19.087 19.000 0.057 0.000 1.231 132 A HN 0.510 nan 8.150 nan 0.000 0.551 133 T N -0.405 114.192 114.554 0.071 0.000 2.985 133 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 133 T C 0.487 175.279 174.700 0.154 0.000 1.076 133 T CA 1.201 63.355 62.100 0.089 0.000 1.135 133 T CB -0.159 68.760 68.868 0.084 0.000 0.890 133 T HN 0.650 nan 8.240 nan 0.000 0.480 134 H N -2.360 116.720 119.070 0.016 0.000 2.935 134 H HA 0.373 4.929 4.556 -0.000 0.000 0.297 134 H C -0.151 175.184 175.328 0.013 0.000 1.423 134 H CA 0.216 56.272 56.048 0.012 0.000 1.161 134 H CB 0.998 30.766 29.762 0.009 0.000 1.841 134 H HN 0.276 nan 8.280 nan 0.000 0.506 135 G N 2.498 111.355 108.800 0.095 0.000 2.381 135 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.281 135 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.281 135 G C 0.613 175.528 174.900 0.025 0.000 0.984 135 G CA 0.746 45.908 45.100 0.103 0.000 1.339 135 G HN 0.633 nan 8.290 nan 0.000 0.485 136 N N 0.189 118.870 118.700 -0.031 0.000 2.512 136 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 136 N C 2.463 177.972 175.510 -0.001 0.000 1.073 136 N CA 1.482 54.520 53.050 -0.019 0.000 0.911 136 N CB 0.015 38.475 38.487 -0.044 0.000 0.964 136 N HN 0.680 nan 8.380 nan 0.000 0.447 137 S N 0.016 115.718 115.700 0.003 0.000 2.354 137 S HA -0.175 4.295 4.470 -0.000 0.000 0.219 137 S C 1.179 175.787 174.600 0.013 0.000 1.035 137 S CA 0.601 58.806 58.200 0.007 0.000 1.037 137 S CB -0.488 62.719 63.200 0.011 0.000 0.956 137 S HN 0.324 nan 8.310 nan 0.000 0.428 138 L N 2.492 123.727 121.223 0.020 0.000 2.466 138 L HA 0.419 4.759 4.340 -0.000 0.000 0.248 138 L C 0.260 177.148 176.870 0.029 0.000 1.240 138 L CA -0.093 54.760 54.840 0.021 0.000 1.180 138 L CB -0.046 42.025 42.059 0.019 0.000 1.413 138 L HN 0.121 nan 8.230 nan 0.000 0.406 139 S N 0.331 116.053 115.700 0.037 0.000 2.632 139 S HA -0.000 4.470 4.470 -0.000 0.000 0.254 139 S C 0.369 175.023 174.600 0.090 0.000 1.291 139 S CA -0.408 57.828 58.200 0.060 0.000 0.974 139 S CB 0.205 63.439 63.200 0.057 0.000 1.016 139 S HN 0.625 nan 8.310 nan 0.000 0.579 140 H N 2.109 121.190 119.070 0.017 0.000 3.901 140 H HA 0.124 4.680 4.556 -0.000 0.000 0.233 140 H C 0.656 175.998 175.328 0.023 0.000 1.479 140 H CA 0.757 56.819 56.048 0.024 0.000 1.555 140 H CB -0.545 29.229 29.762 0.020 0.000 1.802 140 H HN 0.351 nan 8.280 nan 0.000 0.666 141 R N 1.379 121.958 120.500 0.132 0.000 5.346 141 R HA 0.003 4.343 4.340 -0.000 0.000 0.089 141 R C 0.038 176.374 176.300 0.060 0.000 0.653 141 R CA 0.566 56.739 56.100 0.122 0.000 0.754 141 R CB -0.247 30.107 30.300 0.091 0.000 0.957 141 R HN 0.173 nan 8.270 nan 0.000 0.374 142 V N 5.056 124.994 119.914 0.040 0.000 2.752 142 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 142 V C -1.470 174.638 176.094 0.023 0.000 1.099 142 V CA -0.551 61.767 62.300 0.029 0.000 1.240 142 V CB -0.559 31.275 31.823 0.018 0.000 0.887 142 V HN 0.378 nan 8.190 nan 0.000 0.499 143 P HA 0.290 nan 4.420 nan 0.000 0.307 143 P C 0.532 177.838 177.300 0.010 0.000 1.306 143 P CA 0.037 63.151 63.100 0.024 0.000 0.742 143 P CB 0.857 32.580 31.700 0.038 0.000 1.349 144 G N -1.978 106.824 108.800 0.003 0.000 3.993 144 G HA2 0.264 4.224 3.960 -0.000 0.000 0.294 144 G HA3 0.264 4.224 3.960 -0.000 0.000 0.294 144 G C 0.335 175.230 174.900 -0.007 0.000 1.043 144 G CA 0.299 45.396 45.100 -0.004 0.000 0.839 144 G HN 0.708 nan 8.290 nan 0.000 0.516 145 S N -0.929 114.769 115.700 -0.003 0.000 3.018 145 S HA -0.288 4.182 4.470 -0.000 0.000 0.636 145 S C 0.494 175.085 174.600 -0.015 0.000 2.973 145 S CA 0.386 58.581 58.200 -0.008 0.000 3.169 145 S CB -0.558 62.635 63.200 -0.012 0.000 0.332 145 S HN 0.507 nan 8.310 nan 0.000 1.796 146 I N 2.887 123.442 120.570 -0.024 0.000 2.668 146 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 146 I C 1.589 177.693 176.117 -0.020 0.000 1.168 146 I CA 1.318 62.603 61.300 -0.026 0.000 1.424 146 I CB -0.326 37.621 38.000 -0.088 0.000 1.377 146 I HN 0.709 nan 8.210 nan 0.000 0.560 147 G N 4.369 113.177 108.800 0.014 0.000 2.466 147 G HA2 0.224 4.184 3.960 -0.000 0.000 0.204 147 G HA3 0.224 4.184 3.960 -0.000 0.000 0.204 147 G C -0.148 174.761 174.900 0.014 0.000 1.600 147 G CA -0.040 45.071 45.100 0.018 0.000 1.038 147 G HN 0.614 nan 8.290 nan 0.000 0.515 148 Q N -2.203 117.621 119.800 0.041 0.000 0.503 148 Q HA -0.165 4.175 4.340 -0.000 0.000 0.219 148 Q C 0.019 176.018 176.000 -0.001 0.000 1.105 148 Q CA 1.115 56.938 55.803 0.032 0.000 0.198 148 Q CB -1.051 27.692 28.738 0.007 0.000 5.618 148 Q HN 0.750 nan 8.270 nan 0.000 0.294 149 N N -1.018 117.679 118.700 -0.005 0.000 2.476 149 N HA 0.020 4.760 4.740 -0.000 0.000 0.162 149 N C 0.863 176.363 175.510 -0.016 0.000 1.860 149 N CA 0.494 53.537 53.050 -0.012 0.000 1.352 149 N CB -0.526 37.958 38.487 -0.004 0.000 1.398 149 N HN 0.440 nan 8.380 nan 0.000 0.580 150 Q N 1.099 120.895 119.800 -0.007 0.000 2.325 150 Q HA -0.086 4.254 4.340 -0.000 0.000 0.211 150 Q C 0.057 176.052 176.000 -0.009 0.000 0.988 150 Q CA 1.513 57.312 55.803 -0.008 0.000 0.887 150 Q CB -0.778 27.959 28.738 -0.001 0.000 0.915 150 Q HN 0.523 nan 8.270 nan 0.000 0.440 151 T N -0.785 113.767 114.554 -0.003 0.000 2.771 151 T HA 0.146 4.496 4.350 -0.000 0.000 0.277 151 T C -1.832 172.843 174.700 -0.042 0.000 0.919 151 T CA -1.434 60.667 62.100 0.001 0.000 1.163 151 T CB 0.657 69.550 68.868 0.041 0.000 0.876 151 T HN 0.116 nan 8.240 nan 0.000 0.545 152 P HA -0.141 nan 4.420 nan 0.000 0.224 152 P C 0.821 178.062 177.300 -0.098 0.000 1.154 152 P CA 2.121 65.186 63.100 -0.058 0.000 0.847 152 P CB -0.422 31.251 31.700 -0.045 0.000 0.769 153 G N -1.659 107.046 108.800 -0.159 0.000 2.683 153 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.234 153 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.234 153 G C 0.448 175.159 174.900 -0.316 0.000 1.135 153 G CA -0.392 44.556 45.100 -0.253 0.000 0.975 153 G HN 0.106 nan 8.290 nan 0.000 0.511 154 K N 0.270 120.420 120.400 -0.417 0.000 2.589 154 K HA 0.236 4.556 4.320 -0.000 0.000 0.192 154 K C 2.197 178.530 176.600 -0.445 0.000 1.029 154 K CA 0.546 56.638 56.287 -0.324 0.000 1.031 154 K CB -0.053 32.342 32.500 -0.176 0.000 0.821 154 K HN 1.148 nan 8.250 nan 0.000 0.502 155 V N 0.283 119.799 119.914 -0.664 0.000 1.705 155 V HA -0.328 3.792 4.120 -0.000 0.000 0.053 155 V C 0.007 175.926 176.094 -0.291 0.000 0.495 155 V CA 1.761 63.770 62.300 -0.485 0.000 1.481 155 V CB -1.842 29.851 31.823 -0.217 0.000 1.731 155 V HN 0.424 nan 8.190 nan 0.000 0.795 156 F N -0.936 118.997 119.950 -0.029 0.000 3.067 156 F HA -0.231 4.296 4.527 -0.000 0.000 0.279 156 F C 1.161 176.938 175.800 -0.039 0.000 0.945 156 F CA 1.175 59.154 58.000 -0.034 0.000 0.948 156 F CB -2.151 36.825 39.000 -0.041 0.000 0.898 156 F HN 0.786 nan 8.300 nan 0.000 0.746 157 K N -0.485 119.964 120.400 0.082 0.000 4.444 157 K HA -0.082 4.238 4.320 -0.000 0.000 0.268 157 K C 0.862 177.476 176.600 0.023 0.000 0.708 157 K CA 1.117 57.423 56.287 0.032 0.000 0.558 157 K CB -1.291 31.223 32.500 0.023 0.000 2.122 157 K HN 0.832 nan 8.250 nan 0.000 0.395 158 G N 0.093 108.904 108.800 0.018 0.000 3.507 158 G HA2 0.121 4.081 3.960 -0.000 0.000 0.162 158 G HA3 0.121 4.081 3.960 -0.000 0.000 0.162 158 G C -0.278 174.602 174.900 -0.034 0.000 1.230 158 G CA 0.138 45.227 45.100 -0.017 0.000 1.412 158 G HN 0.324 nan 8.290 nan 0.000 0.723 159 K N -1.370 118.998 120.400 -0.052 0.000 2.554 159 K HA -0.351 3.969 4.320 -0.000 0.000 0.167 159 K C 0.598 177.135 176.600 -0.106 0.000 0.814 159 K CA 2.384 58.627 56.287 -0.072 0.000 0.416 159 K CB -0.793 31.692 32.500 -0.025 0.000 0.752 159 K HN 0.495 nan 8.250 nan 0.000 0.770 160 K N -0.134 120.244 120.400 -0.036 0.000 3.020 160 K HA 0.296 4.616 4.320 -0.000 0.000 0.133 160 K C -0.794 175.845 176.600 0.066 0.000 1.033 160 K CA 0.221 56.510 56.287 0.002 0.000 1.091 160 K CB 0.018 32.530 32.500 0.020 0.000 0.737 160 K HN 0.335 nan 8.250 nan 0.000 0.374 161 M N 1.676 121.308 119.600 0.052 0.000 2.219 161 M HA -0.027 4.453 4.480 -0.000 0.000 0.340 161 M C 0.671 177.047 176.300 0.127 0.000 1.135 161 M CA 0.795 56.144 55.300 0.082 0.000 0.976 161 M CB 0.305 32.942 32.600 0.063 0.000 1.713 161 M HN 0.358 nan 8.290 nan 0.000 0.457 162 A N 2.641 125.575 122.820 0.189 0.000 2.561 162 A HA 0.495 4.815 4.320 -0.000 0.000 0.234 162 A C 0.560 178.357 177.584 0.356 0.000 1.055 162 A CA 0.553 52.783 52.037 0.322 0.000 0.756 162 A CB -0.311 18.908 19.000 0.364 0.000 0.986 162 A HN 0.987 nan 8.150 nan 0.000 0.505 163 G N 0.964 109.895 108.800 0.218 0.000 2.616 163 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 163 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 163 G C -1.084 173.697 174.900 -0.199 0.000 1.489 163 G CA -0.919 44.013 45.100 -0.280 0.000 0.836 163 G HN 0.902 nan 8.290 nan 0.000 0.527 164 Q N 1.169 120.731 119.800 -0.396 0.000 2.333 164 Q HA 0.058 4.398 4.340 -0.000 0.000 0.299 164 Q C 1.249 177.227 176.000 -0.036 0.000 1.067 164 Q CA -0.007 55.713 55.803 -0.138 0.000 0.943 164 Q CB 0.808 29.445 28.738 -0.168 0.000 1.233 164 Q HN 0.478 nan 8.270 nan 0.000 0.401 165 M N 0.995 120.610 119.600 0.025 0.000 2.358 165 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 165 M C 0.971 177.284 176.300 0.021 0.000 1.064 165 M CA 1.403 56.726 55.300 0.038 0.000 1.093 165 M CB -1.258 31.372 32.600 0.050 0.000 1.401 165 M HN 1.002 nan 8.290 nan 0.000 0.440 166 G N 1.122 109.925 108.800 0.005 0.000 2.796 166 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.571 166 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.571 166 G C -0.143 174.762 174.900 0.008 0.000 1.370 166 G CA -0.094 45.007 45.100 0.001 0.000 0.856 166 G HN 0.457 nan 8.290 nan 0.000 0.538 167 N N 0.512 119.215 118.700 0.005 0.000 2.118 167 N HA 0.167 4.907 4.740 -0.000 0.000 0.226 167 N C 0.610 176.123 175.510 0.004 0.000 1.305 167 N CA 0.550 53.603 53.050 0.005 0.000 0.890 167 N CB 0.391 38.880 38.487 0.003 0.000 1.118 167 N HN 0.947 nan 8.380 nan 0.000 0.511 168 E N 1.523 121.726 120.200 0.006 0.000 2.636 168 E HA -0.198 4.152 4.350 -0.000 0.000 0.278 168 E C -0.137 176.465 176.600 0.003 0.000 1.064 168 E CA 0.573 56.976 56.400 0.006 0.000 1.011 168 E CB 0.778 30.484 29.700 0.011 0.000 1.029 168 E HN 0.220 nan 8.360 nan 0.000 0.463 169 R N 0.743 121.243 120.500 0.000 0.000 2.944 169 R HA 0.189 4.529 4.340 -0.000 0.000 0.279 169 R C 0.947 177.245 176.300 -0.003 0.000 1.048 169 R CA 0.035 56.131 56.100 -0.006 0.000 1.196 169 R CB 0.187 30.480 30.300 -0.011 0.000 1.134 169 R HN 0.494 nan 8.270 nan 0.000 0.525 170 V N -1.460 118.448 119.914 -0.008 0.000 3.415 170 V HA -0.015 4.105 4.120 -0.000 0.000 0.204 170 V C -0.191 175.897 176.094 -0.011 0.000 1.365 170 V CA 0.355 62.651 62.300 -0.006 0.000 1.310 170 V CB 0.320 32.139 31.823 -0.007 0.000 1.231 170 V HN 1.001 nan 8.190 nan 0.000 0.538 171 T N 1.261 115.804 114.554 -0.019 0.000 2.553 171 T HA -0.146 4.204 4.350 -0.000 0.000 0.502 171 T C 0.818 175.507 174.700 -0.019 0.000 0.809 171 T CA 0.496 62.581 62.100 -0.024 0.000 2.657 171 T CB -1.060 67.792 68.868 -0.026 0.000 1.692 171 T HN 0.208 nan 8.240 nan 0.000 0.515 172 V N 1.985 121.887 119.914 -0.021 0.000 2.392 172 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 172 V C 1.303 177.386 176.094 -0.019 0.000 1.059 172 V CA 2.068 64.357 62.300 -0.019 0.000 1.051 172 V CB -0.685 31.124 31.823 -0.022 0.000 0.658 172 V HN 1.175 nan 8.190 nan 0.000 0.455 173 Q N 0.257 120.043 119.800 -0.022 0.000 3.209 173 Q HA -0.246 4.094 4.340 -0.000 0.000 0.030 173 Q C 0.008 175.996 176.000 -0.020 0.000 1.696 173 Q CA 0.496 56.286 55.803 -0.021 0.000 0.251 173 Q CB -0.723 28.006 28.738 -0.016 0.000 0.583 173 Q HN 0.967 nan 8.270 nan 0.000 0.322 174 S N 2.247 117.935 115.700 -0.020 0.000 3.388 174 S HA -0.077 4.393 4.470 -0.000 0.000 0.569 174 S C -1.182 173.403 174.600 -0.025 0.000 0.676 174 S CA 0.889 59.077 58.200 -0.020 0.000 1.373 174 S CB -0.663 62.528 63.200 -0.015 0.000 1.106 174 S HN 0.911 nan 8.310 nan 0.000 0.833 175 L N 6.166 127.370 121.223 -0.031 0.000 2.676 175 L HA 0.349 4.689 4.340 -0.000 0.000 0.262 175 L C -0.409 176.432 176.870 -0.048 0.000 0.965 175 L CA -0.558 54.260 54.840 -0.038 0.000 0.920 175 L CB 1.799 43.833 42.059 -0.041 0.000 1.260 175 L HN 0.671 nan 8.230 nan 0.000 0.422 176 D N 2.223 122.597 120.400 -0.043 0.000 2.450 176 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 176 D C 0.339 176.595 176.300 -0.072 0.000 1.162 176 D CA -0.196 53.773 54.000 -0.051 0.000 0.879 176 D CB 2.338 43.116 40.800 -0.036 0.000 1.163 176 D HN 0.219 nan 8.370 nan 0.000 0.472 177 V N 2.975 122.825 119.914 -0.107 0.000 2.498 177 V HA 0.044 4.164 4.120 -0.000 0.000 0.279 177 V C 1.159 177.179 176.094 -0.122 0.000 1.048 177 V CA -0.315 61.897 62.300 -0.147 0.000 0.967 177 V CB 1.227 32.890 31.823 -0.266 0.000 0.988 177 V HN 0.534 nan 8.190 nan 0.000 0.473 178 V N 5.109 124.963 119.914 -0.101 0.000 2.436 178 V HA 0.441 4.561 4.120 -0.000 0.000 0.240 178 V C 0.961 177.007 176.094 -0.080 0.000 1.040 178 V CA 0.346 62.603 62.300 -0.073 0.000 1.052 178 V CB -0.572 31.221 31.823 -0.051 0.000 0.707 178 V HN 0.827 nan 8.190 nan 0.000 0.469 179 R N -0.122 120.324 120.500 -0.091 0.000 2.905 179 R HA 0.715 5.055 4.340 -0.000 0.000 0.260 179 R C 0.294 176.533 176.300 -0.101 0.000 1.086 179 R CA 0.260 56.312 56.100 -0.080 0.000 0.978 179 R CB 1.933 32.198 30.300 -0.059 0.000 1.215 179 R HN 0.249 nan 8.270 nan 0.000 0.480 180 V N -3.809 116.070 119.914 -0.059 0.000 3.177 180 V HA 0.228 4.348 4.120 -0.000 0.000 0.219 180 V C 0.218 176.316 176.094 0.007 0.000 1.344 180 V CA 0.541 62.822 62.300 -0.031 0.000 1.324 180 V CB -0.196 31.649 31.823 0.037 0.000 1.165 180 V HN 0.753 nan 8.190 nan 0.000 0.510 181 D N 0.994 121.402 120.400 0.013 0.000 3.026 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.248 181 D C 1.273 177.589 176.300 0.027 0.000 1.100 181 D CA 0.967 54.974 54.000 0.011 0.000 0.855 181 D CB -0.815 39.983 40.800 -0.004 0.000 1.011 181 D HN 1.066 nan 8.370 nan 0.000 0.423 182 A N 2.247 125.091 122.820 0.041 0.000 1.886 182 A HA -0.338 3.982 4.320 -0.000 0.000 0.240 182 A C 1.941 179.543 177.584 0.029 0.000 1.875 182 A CA 2.269 54.331 52.037 0.043 0.000 0.760 182 A CB -0.268 18.751 19.000 0.032 0.000 0.849 182 A HN 0.601 nan 8.150 nan 0.000 0.505 183 E N -2.146 118.065 120.200 0.018 0.000 2.216 183 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 183 E C 1.052 177.658 176.600 0.010 0.000 0.973 183 E CA 0.334 56.741 56.400 0.012 0.000 0.851 183 E CB 0.122 29.827 29.700 0.008 0.000 0.804 183 E HN 0.376 nan 8.360 nan 0.000 0.477 184 R N 2.985 123.489 120.500 0.007 0.000 4.231 184 R HA 0.051 4.391 4.340 -0.000 0.000 0.250 184 R C -0.722 175.581 176.300 0.005 0.000 1.600 184 R CA -0.341 55.761 56.100 0.003 0.000 1.523 184 R CB -1.286 29.012 30.300 -0.003 0.000 1.422 184 R HN 0.052 nan 8.270 nan 0.000 0.759 185 N N 2.918 121.625 118.700 0.012 0.000 2.182 185 N HA -0.166 4.574 4.740 -0.000 0.000 0.283 185 N C -0.110 175.404 175.510 0.006 0.000 1.380 185 N CA 0.295 53.355 53.050 0.016 0.000 0.874 185 N CB 0.695 39.194 38.487 0.021 0.000 1.190 185 N HN 0.257 nan 8.380 nan 0.000 0.494 186 L N 2.425 123.647 121.223 -0.000 0.000 2.678 186 L HA 0.357 4.697 4.340 -0.000 0.000 0.187 186 L C 0.451 177.307 176.870 -0.024 0.000 1.073 186 L CA 0.060 54.893 54.840 -0.012 0.000 0.883 186 L CB -0.408 41.640 42.059 -0.018 0.000 1.501 186 L HN 0.649 nan 8.230 nan 0.000 0.488 187 L N 1.595 122.797 121.223 -0.035 0.000 2.912 187 L HA -0.195 4.145 4.340 -0.000 0.000 0.582 187 L C -1.697 175.127 176.870 -0.077 0.000 1.001 187 L CA -0.327 54.469 54.840 -0.072 0.000 1.305 187 L CB -0.094 41.919 42.059 -0.077 0.000 1.620 187 L HN 0.023 nan 8.230 nan 0.000 0.785 188 L N 6.017 127.188 121.223 -0.086 0.000 2.334 188 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 188 L C 0.468 177.286 176.870 -0.088 0.000 1.036 188 L CA -0.103 54.694 54.840 -0.073 0.000 0.807 188 L CB 1.667 43.690 42.059 -0.059 0.000 1.231 188 L HN 0.393 nan 8.230 nan 0.000 0.438 189 V N 0.369 120.240 119.914 -0.070 0.000 3.417 189 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 189 V C -0.311 175.752 176.094 -0.052 0.000 1.271 189 V CA -1.120 61.138 62.300 -0.070 0.000 1.012 189 V CB 1.547 33.331 31.823 -0.064 0.000 1.241 189 V HN 0.621 nan 8.190 nan 0.000 0.477 190 K N 0.440 120.813 120.400 -0.046 0.000 2.530 190 K HA 0.516 4.836 4.320 -0.000 0.000 0.230 190 K C 0.322 176.904 176.600 -0.030 0.000 1.002 190 K CA 0.575 56.841 56.287 -0.035 0.000 1.014 190 K CB 0.435 32.916 32.500 -0.033 0.000 1.286 190 K HN 1.111 nan 8.250 nan 0.000 0.480 191 G N 2.990 111.774 108.800 -0.027 0.000 2.591 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.278 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.278 191 G C 0.424 175.308 174.900 -0.026 0.000 1.293 191 G CA 0.112 45.197 45.100 -0.025 0.000 0.930 191 G HN 1.402 nan 8.290 nan 0.000 0.562 192 A N -2.476 120.329 122.820 -0.024 0.000 5.167 192 A HA 0.290 4.610 4.320 -0.000 0.000 0.301 192 A C 2.354 179.924 177.584 -0.023 0.000 2.015 192 A CA 3.275 55.298 52.037 -0.024 0.000 0.715 192 A CB -2.173 16.812 19.000 -0.025 0.000 1.256 192 A HN 3.534 nan 8.150 nan 0.000 0.360 193 V N -4.932 114.968 119.914 -0.024 0.000 4.079 193 V HA 0.090 4.210 4.120 -0.000 0.000 0.492 193 V C -1.645 174.437 176.094 -0.019 0.000 0.683 193 V CA 0.686 62.972 62.300 -0.024 0.000 1.948 193 V CB -2.219 29.589 31.823 -0.025 0.000 2.331 193 V HN 1.473 nan 8.190 nan 0.000 0.505 194 P HA 0.734 nan 4.420 nan 0.000 0.276 194 P C 0.793 178.086 177.300 -0.013 0.000 1.252 194 P CA 1.478 64.570 63.100 -0.014 0.000 0.802 194 P CB 1.248 32.941 31.700 -0.013 0.000 1.035 195 G N -0.636 108.159 108.800 -0.009 0.000 2.698 195 G HA2 0.275 4.235 3.960 -0.000 0.000 0.225 195 G HA3 0.275 4.235 3.960 -0.000 0.000 0.225 195 G C -0.658 174.238 174.900 -0.008 0.000 1.345 195 G CA -0.269 44.827 45.100 -0.008 0.000 0.871 195 G HN 0.725 nan 8.290 nan 0.000 0.540 196 A N -2.849 119.967 122.820 -0.007 0.000 3.434 196 A HA 1.026 5.346 4.320 -0.000 0.000 0.247 196 A C 1.845 179.425 177.584 -0.007 0.000 1.075 196 A CA 1.466 53.499 52.037 -0.007 0.000 0.737 196 A CB 0.226 19.223 19.000 -0.004 0.000 1.412 196 A HN 2.869 nan 8.150 nan 0.000 0.691 197 T N -1.047 113.503 114.554 -0.006 0.000 2.733 197 T HA -0.302 4.048 4.350 -0.000 0.000 0.146 197 T C 1.010 175.706 174.700 -0.006 0.000 1.745 197 T CA 3.794 65.891 62.100 -0.005 0.000 0.909 197 T CB -1.268 67.598 68.868 -0.003 0.000 0.877 197 T HN 2.481 nan 8.240 nan 0.000 0.458 198 G N 1.068 109.864 108.800 -0.006 0.000 4.379 198 G HA2 0.502 4.462 3.960 -0.000 0.000 0.243 198 G HA3 0.502 4.462 3.960 -0.000 0.000 0.243 198 G C -0.383 174.513 174.900 -0.007 0.000 1.009 198 G CA 0.450 45.546 45.100 -0.007 0.000 0.646 198 G HN 0.677 nan 8.290 nan 0.000 0.475 199 S N 0.036 115.731 115.700 -0.008 0.000 2.584 199 S HA 0.135 4.605 4.470 -0.000 0.000 0.270 199 S C 1.277 175.871 174.600 -0.011 0.000 1.346 199 S CA -0.309 57.886 58.200 -0.008 0.000 1.018 199 S CB 1.225 64.419 63.200 -0.010 0.000 0.899 199 S HN 0.440 nan 8.310 nan 0.000 0.542 200 D N 0.350 120.744 120.400 -0.011 0.000 2.126 200 D HA -0.072 4.568 4.640 -0.000 0.000 0.190 200 D C 0.449 176.737 176.300 -0.020 0.000 1.001 200 D CA 1.118 55.109 54.000 -0.014 0.000 0.841 200 D CB -0.385 40.406 40.800 -0.015 0.000 0.949 200 D HN 0.361 nan 8.370 nan 0.000 0.446 201 L N -2.181 119.027 121.223 -0.024 0.000 0.587 201 L HA -0.265 4.075 4.340 -0.000 0.000 0.356 201 L C 0.811 177.658 176.870 -0.039 0.000 0.984 201 L CA 0.480 55.302 54.840 -0.030 0.000 1.223 201 L CB -0.213 41.831 42.059 -0.026 0.000 0.012 201 L HN 0.101 nan 8.230 nan 0.000 0.092 202 I N -1.143 119.399 120.570 -0.046 0.000 4.399 202 I HA 0.130 4.300 4.170 -0.000 0.000 0.301 202 I C 0.090 176.177 176.117 -0.050 0.000 1.198 202 I CA 0.351 61.614 61.300 -0.060 0.000 1.315 202 I CB 0.671 38.620 38.000 -0.086 0.000 1.452 202 I HN 0.414 nan 8.210 nan 0.000 0.457 203 V N 3.994 123.882 119.914 -0.044 0.000 5.574 203 V HA -0.220 3.900 4.120 -0.000 0.000 0.296 203 V C 0.456 176.532 176.094 -0.030 0.000 0.678 203 V CA 0.683 62.961 62.300 -0.036 0.000 1.093 203 V CB -1.703 30.103 31.823 -0.028 0.000 1.279 203 V HN 0.304 nan 8.190 nan 0.000 0.446 204 K N 5.752 126.129 120.400 -0.037 0.000 2.525 204 K HA 0.453 4.773 4.320 -0.000 0.000 0.262 204 K C -0.775 175.824 176.600 -0.002 0.000 1.049 204 K CA -0.955 55.312 56.287 -0.034 0.000 0.961 204 K CB 0.306 32.774 32.500 -0.053 0.000 1.258 204 K HN 0.425 nan 8.250 nan 0.000 0.501 205 P HA 0.079 nan 4.420 nan 0.000 0.196 205 P C -0.184 177.130 177.300 0.023 0.000 1.166 205 P CA 0.903 64.025 63.100 0.038 0.000 0.854 205 P CB 0.400 32.119 31.700 0.033 0.000 0.701 206 A N -1.145 121.684 122.820 0.014 0.000 2.554 206 A HA 0.283 4.603 4.320 -0.000 0.000 0.266 206 A C 1.395 178.978 177.584 -0.001 0.000 0.938 206 A CA 0.359 52.400 52.037 0.007 0.000 1.045 206 A CB -0.989 18.022 19.000 0.018 0.000 1.198 206 A HN 0.079 nan 8.150 nan 0.000 0.528 207 V N 0.139 120.048 119.914 -0.008 0.000 2.495 207 V HA -0.408 3.712 4.120 -0.000 0.000 0.260 207 V C 2.232 178.320 176.094 -0.011 0.000 1.097 207 V CA 2.921 65.214 62.300 -0.012 0.000 1.105 207 V CB -1.210 30.599 31.823 -0.024 0.000 0.678 207 V HN 0.744 nan 8.190 nan 0.000 0.469 208 K N 2.385 122.779 120.400 -0.011 0.000 2.160 208 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 208 K C 0.946 177.543 176.600 -0.005 0.000 1.047 208 K CA 1.353 57.634 56.287 -0.010 0.000 0.930 208 K CB -1.099 31.395 32.500 -0.011 0.000 0.720 208 K HN 1.781 nan 8.250 nan 0.000 0.450 209 A N 0.000 122.818 122.820 -0.003 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 209 A CB 0.000 19.000 19.000 0.001 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486