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 2bq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 4.643 125.257 120.570 0.073 0.000 2.439 2 I HA 0.588 4.759 4.170 0.001 0.000 0.283 2 I C -1.536 174.676 176.117 0.159 0.000 1.023 2 I CA -0.653 60.722 61.300 0.126 0.000 1.100 2 I CB 1.491 39.539 38.000 0.080 0.000 1.238 2 I HN 0.471 nan 8.210 nan 0.000 0.445 3 V N 8.025 128.063 119.914 0.206 0.000 2.435 3 V HA 0.418 4.539 4.120 0.001 0.000 0.290 3 V C -0.313 175.923 176.094 0.237 0.000 1.030 3 V CA -0.636 61.797 62.300 0.223 0.000 0.881 3 V CB 1.779 33.753 31.823 0.252 0.000 0.983 3 V HN 0.556 nan 8.190 nan 0.000 0.445 4 L N 5.537 126.887 121.223 0.213 0.000 2.325 4 L HA 0.645 4.986 4.340 0.001 0.000 0.281 4 L C -1.173 175.805 176.870 0.180 0.000 1.004 4 L CA -0.411 54.528 54.840 0.165 0.000 0.823 4 L CB 1.207 43.320 42.059 0.090 0.000 1.236 4 L HN 0.621 nan 8.230 nan 0.000 0.415 5 F N 5.805 125.734 119.950 -0.036 0.000 2.436 5 F HA 0.666 5.195 4.527 0.002 0.000 0.340 5 F C -1.009 174.663 175.800 -0.213 0.000 1.113 5 F CA -0.614 57.263 58.000 -0.206 0.000 1.022 5 F CB 1.576 40.424 39.000 -0.253 0.000 1.128 5 F HN 0.117 nan 8.300 nan 0.000 0.466 6 V N 5.715 125.059 119.914 -0.950 0.000 2.409 6 V HA 0.303 4.424 4.120 0.001 0.000 0.291 6 V C -1.007 174.387 176.094 -1.166 0.000 1.020 6 V CA -0.762 61.072 62.300 -0.777 0.000 0.848 6 V CB 1.488 33.098 31.823 -0.356 0.000 0.990 6 V HN 0.691 nan 8.190 nan 0.000 0.430 7 D N 4.632 124.525 120.400 -0.845 0.000 2.462 7 D HA 0.332 4.973 4.640 0.001 0.000 0.245 7 D C -0.747 175.370 176.300 -0.306 0.000 1.122 7 D CA -0.437 53.139 54.000 -0.708 0.000 0.864 7 D CB 1.053 41.558 40.800 -0.491 0.000 1.098 7 D HN 0.181 nan 8.370 nan 0.000 0.541 8 F N 2.052 121.768 119.950 -0.389 0.000 2.543 8 F HA 0.130 4.658 4.527 0.002 0.000 0.375 8 F C 1.244 176.928 175.800 -0.194 0.000 1.075 8 F CA -0.709 57.123 58.000 -0.280 0.000 1.225 8 F CB 0.023 38.784 39.000 -0.398 0.000 1.099 8 F HN 0.149 nan 8.300 nan 0.000 0.561 9 D N 3.339 123.734 120.400 -0.008 0.000 2.425 9 D HA -0.026 4.615 4.640 0.001 0.000 0.247 9 D C 0.293 176.546 176.300 -0.079 0.000 1.147 9 D CA 0.114 53.961 54.000 -0.254 0.000 0.879 9 D CB 0.079 40.651 40.800 -0.380 0.000 1.179 9 D HN 0.579 nan 8.370 nan 0.000 0.456 10 Y N 0.344 120.679 120.300 0.058 0.000 2.968 10 Y HA -0.341 4.210 4.550 0.001 0.000 0.215 10 Y C 1.505 177.429 175.900 0.040 0.000 1.150 10 Y CA -0.602 57.510 58.100 0.020 0.000 1.044 10 Y CB -1.884 36.589 38.460 0.022 0.000 1.216 10 Y HN 0.369 nan 8.280 nan 0.000 0.537 11 F N 0.300 120.240 119.950 -0.016 0.000 2.053 11 F HA -0.413 4.115 4.527 0.002 0.000 0.295 11 F C 2.200 177.984 175.800 -0.027 0.000 1.102 11 F CA 2.222 60.222 58.000 0.001 0.000 1.225 11 F CB -0.686 38.339 39.000 0.041 0.000 0.961 11 F HN 0.248 nan 8.300 nan 0.000 0.495 12 Y N -0.057 120.000 120.300 -0.405 0.000 2.128 12 Y HA -0.128 4.423 4.550 0.002 0.000 0.284 12 Y C 2.648 178.162 175.900 -0.643 0.000 1.154 12 Y CA 0.780 58.299 58.100 -0.968 0.000 1.149 12 Y CB -1.847 36.195 38.460 -0.696 0.000 0.976 12 Y HN 0.167 nan 8.280 nan 0.000 0.505 13 A N -0.337 122.415 122.820 -0.113 0.000 1.898 13 A HA -0.218 4.103 4.320 0.001 0.000 0.216 13 A C 2.284 179.831 177.584 -0.063 0.000 1.181 13 A CA 1.573 53.574 52.037 -0.061 0.000 0.620 13 A CB -0.779 18.207 19.000 -0.022 0.000 0.819 13 A HN 0.497 nan 8.150 nan 0.000 0.442 14 Q N -0.379 119.398 119.800 -0.040 0.000 2.084 14 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 14 Q C 2.062 178.006 176.000 -0.093 0.000 0.978 14 Q CA 1.760 57.554 55.803 -0.014 0.000 0.844 14 Q CB -0.200 28.577 28.738 0.065 0.000 0.898 14 Q HN 0.469 nan 8.270 nan 0.000 0.426 15 V N 1.339 121.103 119.914 -0.251 0.000 2.343 15 V HA -0.239 3.882 4.120 0.001 0.000 0.247 15 V C 2.116 178.176 176.094 -0.057 0.000 1.051 15 V CA 1.726 63.902 62.300 -0.206 0.000 1.036 15 V CB -0.479 31.140 31.823 -0.340 0.000 0.654 15 V HN 0.345 nan 8.190 nan 0.000 0.451 16 E N -0.088 120.085 120.200 -0.045 0.000 2.153 16 E HA -0.242 4.109 4.350 0.001 0.000 0.194 16 E C 2.176 178.783 176.600 0.011 0.000 0.988 16 E CA 1.172 57.589 56.400 0.027 0.000 0.811 16 E CB -0.105 29.619 29.700 0.041 0.000 0.746 16 E HN 0.698 nan 8.360 nan 0.000 0.466 17 E N 0.089 120.286 120.200 -0.005 0.000 2.072 17 E HA -0.104 4.247 4.350 0.001 0.000 0.191 17 E C 2.161 178.764 176.600 0.005 0.000 0.985 17 E CA 0.770 57.173 56.400 0.003 0.000 0.801 17 E CB 0.172 29.877 29.700 0.007 0.000 0.750 17 E HN -0.019 nan 8.360 nan 0.000 0.452 18 V N 0.789 120.703 119.914 -0.001 0.000 2.343 18 V HA -0.241 3.880 4.120 0.001 0.000 0.247 18 V C 1.996 178.095 176.094 0.008 0.000 1.051 18 V CA 1.225 63.526 62.300 0.002 0.000 1.036 18 V CB -0.285 31.536 31.823 -0.003 0.000 0.654 18 V HN 0.266 nan 8.190 nan 0.000 0.451 19 L N 0.079 121.310 121.223 0.014 0.000 2.291 19 L HA 0.082 4.423 4.340 0.001 0.000 0.214 19 L C 1.037 177.917 176.870 0.017 0.000 1.120 19 L CA 1.339 56.191 54.840 0.019 0.000 0.799 19 L CB -0.719 41.358 42.059 0.030 0.000 0.925 19 L HN 0.438 nan 8.230 nan 0.000 0.446 20 N N -0.753 117.957 118.700 0.016 0.000 2.722 20 N HA 0.159 4.900 4.740 0.001 0.000 0.242 20 N C -2.124 173.393 175.510 0.012 0.000 1.398 20 N CA -1.435 51.624 53.050 0.014 0.000 0.755 20 N CB 1.031 39.528 38.487 0.017 0.000 1.268 20 N HN -0.176 nan 8.380 nan 0.000 0.522 21 P HA -0.150 nan 4.420 nan 0.000 0.222 21 P C 0.840 178.146 177.300 0.010 0.000 1.142 21 P CA 0.982 64.088 63.100 0.010 0.000 0.788 21 P CB 0.110 31.815 31.700 0.009 0.000 0.767 22 S N -1.269 114.437 115.700 0.010 0.000 2.603 22 S HA 0.016 4.487 4.470 0.001 0.000 0.229 22 S C 1.830 176.436 174.600 0.010 0.000 0.972 22 S CA 0.225 58.431 58.200 0.010 0.000 0.935 22 S CB -1.247 61.959 63.200 0.010 0.000 0.769 22 S HN 0.139 nan 8.310 nan 0.000 0.536 23 L N 0.027 121.256 121.223 0.010 0.000 2.341 23 L HA 0.166 4.507 4.340 0.001 0.000 0.214 23 L C 0.756 177.631 176.870 0.008 0.000 1.115 23 L CA 0.132 54.976 54.840 0.006 0.000 0.820 23 L CB -0.269 41.792 42.059 0.004 0.000 0.944 23 L HN 0.095 nan 8.230 nan 0.000 0.452 24 K N 1.209 121.617 120.400 0.012 0.000 2.530 24 K HA 0.005 4.326 4.320 0.001 0.000 0.280 24 K C 1.176 177.789 176.600 0.021 0.000 1.004 24 K CA 1.076 57.374 56.287 0.018 0.000 1.071 24 K CB 0.065 32.576 32.500 0.018 0.000 0.876 24 K HN 0.333 nan 8.250 nan 0.000 0.487 25 G N 2.587 111.405 108.800 0.029 0.000 2.253 25 G HA2 -0.310 3.651 3.960 0.001 0.000 0.251 25 G HA3 -0.310 3.651 3.960 0.001 0.000 0.251 25 G C 0.060 174.980 174.900 0.034 0.000 0.998 25 G CA 0.377 45.499 45.100 0.037 0.000 0.621 25 G HN 0.525 nan 8.290 nan 0.000 0.524 26 K N 1.633 122.043 120.400 0.017 0.000 2.087 26 K HA 0.520 4.841 4.320 0.001 0.000 0.255 26 K C -2.526 174.064 176.600 -0.016 0.000 0.988 26 K CA -1.752 54.537 56.287 0.004 0.000 0.915 26 K CB 1.596 34.092 32.500 -0.006 0.000 1.043 26 K HN 0.070 nan 8.250 nan 0.000 0.457 27 P HA 0.112 nan 4.420 nan 0.000 0.287 27 P C -0.849 176.369 177.300 -0.136 0.000 1.281 27 P CA -0.291 62.765 63.100 -0.074 0.000 0.781 27 P CB 0.902 32.567 31.700 -0.058 0.000 0.903 28 V N 4.765 124.592 119.914 -0.144 0.000 2.495 28 V HA 0.330 4.451 4.120 0.001 0.000 0.298 28 V C 0.153 176.132 176.094 -0.192 0.000 1.031 28 V CA -0.704 61.501 62.300 -0.158 0.000 0.871 28 V CB 2.303 34.076 31.823 -0.082 0.000 0.988 28 V HN 0.264 nan 8.190 nan 0.000 0.432 29 V N 5.364 125.121 119.914 -0.262 0.000 2.409 29 V HA 0.398 4.518 4.120 0.001 0.000 0.290 29 V C -0.203 175.863 176.094 -0.046 0.000 1.017 29 V CA -0.642 61.535 62.300 -0.206 0.000 0.841 29 V CB 1.828 33.402 31.823 -0.414 0.000 1.003 29 V HN 0.599 nan 8.190 nan 0.000 0.426 30 V N 4.448 124.377 119.914 0.026 0.000 2.406 30 V HA 0.397 4.518 4.120 0.001 0.000 0.272 30 V C 0.185 176.335 176.094 0.094 0.000 1.043 30 V CA -0.101 62.264 62.300 0.109 0.000 0.915 30 V CB 1.040 32.963 31.823 0.166 0.000 0.988 30 V HN 1.033 nan 8.190 nan 0.000 0.466 31 C N 4.128 123.464 119.300 0.060 0.000 2.771 31 C HA 0.736 5.197 4.460 0.001 0.000 0.333 31 C C 0.048 174.952 174.990 -0.142 0.000 1.267 31 C CA -0.893 58.046 59.018 -0.132 0.000 1.721 31 C CB 1.810 29.268 27.740 -0.470 0.000 2.222 31 C HN 0.536 nan 8.230 nan 0.000 0.485 32 V N 1.870 121.653 119.914 -0.218 0.000 2.304 32 V HA 0.306 4.427 4.120 0.001 0.000 0.278 32 V C -0.820 175.156 176.094 -0.198 0.000 1.018 32 V CA -0.030 62.215 62.300 -0.093 0.000 0.814 32 V CB -0.071 31.741 31.823 -0.017 0.000 1.021 32 V HN 0.675 nan 8.190 nan 0.000 0.440 33 F N 3.169 123.118 119.950 -0.002 0.000 2.471 33 F HA 0.173 4.701 4.527 0.002 0.000 0.365 33 F C 1.780 177.546 175.800 -0.056 0.000 1.095 33 F CA 0.097 58.072 58.000 -0.043 0.000 1.174 33 F CB 1.355 40.334 39.000 -0.035 0.000 1.105 33 F HN 0.587 nan 8.300 nan 0.000 0.535 34 S N 1.512 117.222 115.700 0.017 0.000 2.527 34 S HA 0.149 4.620 4.470 0.001 0.000 0.222 34 S C 1.827 176.420 174.600 -0.012 0.000 0.985 34 S CA 0.264 58.450 58.200 -0.023 0.000 0.921 34 S CB -0.344 62.797 63.200 -0.099 0.000 0.772 34 S HN 1.175 nan 8.310 nan 0.000 0.529 35 G N 1.867 110.664 108.800 -0.006 0.000 2.175 35 G HA2 -0.356 3.604 3.960 0.001 0.000 0.265 35 G HA3 -0.356 3.604 3.960 0.001 0.000 0.265 35 G C 0.945 175.836 174.900 -0.015 0.000 0.979 35 G CA 0.622 45.723 45.100 0.003 0.000 0.663 35 G HN 0.564 nan 8.290 nan 0.000 0.533 36 R N -0.899 119.542 120.500 -0.099 0.000 2.115 36 R HA 0.328 4.669 4.340 0.001 0.000 0.226 36 R C 1.004 177.394 176.300 0.151 0.000 1.100 36 R CA 1.615 57.715 56.100 0.001 0.000 0.980 36 R CB -0.060 30.236 30.300 -0.006 0.000 0.875 36 R HN 0.882 nan 8.270 nan 0.000 0.445 37 F N -2.750 117.227 119.950 0.046 0.000 2.773 37 F HA 0.286 4.813 4.527 0.001 0.000 0.314 37 F C -1.067 174.763 175.800 0.051 0.000 1.160 37 F CA -1.738 56.284 58.000 0.037 0.000 0.920 37 F CB 0.851 39.865 39.000 0.024 0.000 1.323 37 F HN -0.306 nan 8.300 nan 0.000 0.457 38 E N 1.450 121.830 120.200 0.299 0.000 2.694 38 E HA 0.003 4.354 4.350 0.001 0.000 0.250 38 E C -0.436 176.278 176.600 0.189 0.000 0.963 38 E CA 1.348 57.857 56.400 0.182 0.000 0.949 38 E CB -0.136 29.653 29.700 0.149 0.000 0.911 38 E HN 0.674 nan 8.360 nan 0.000 0.500 39 D N 1.863 122.341 120.400 0.130 0.000 3.012 39 D HA -0.187 4.453 4.640 0.001 0.000 0.222 39 D C -0.401 175.863 176.300 -0.061 0.000 1.167 39 D CA 1.368 55.461 54.000 0.154 0.000 0.854 39 D CB -1.627 39.239 40.800 0.110 0.000 1.107 39 D HN 0.463 nan 8.370 nan 0.000 0.421 40 S N -0.698 114.761 115.700 -0.402 0.000 2.564 40 S HA 0.602 5.073 4.470 0.001 0.000 0.278 40 S C 0.849 175.214 174.600 -0.391 0.000 1.333 40 S CA 0.523 58.185 58.200 -0.897 0.000 1.048 40 S CB 2.352 64.474 63.200 -1.797 0.000 0.900 40 S HN 0.995 nan 8.310 nan 0.000 0.505 41 G N 0.634 109.254 108.800 -0.300 0.000 2.346 41 G HA2 0.537 4.498 3.960 0.001 0.000 0.294 41 G HA3 0.537 4.498 3.960 0.001 0.000 0.294 41 G C -0.891 173.904 174.900 -0.175 0.000 1.294 41 G CA -0.365 44.600 45.100 -0.225 0.000 0.962 41 G HN 1.642 nan 8.290 nan 0.000 0.508 42 A N -1.372 121.351 122.820 -0.162 0.000 2.430 42 A HA 0.900 5.220 4.320 0.001 0.000 0.300 42 A C -0.296 177.227 177.584 -0.101 0.000 1.124 42 A CA -0.334 51.644 52.037 -0.098 0.000 0.766 42 A CB 1.770 20.742 19.000 -0.046 0.000 1.328 42 A HN 1.822 nan 8.150 nan 0.000 0.424 43 V N 1.232 121.121 119.914 -0.042 0.000 2.530 43 V HA 0.417 4.538 4.120 0.001 0.000 0.282 43 V C 1.252 177.358 176.094 0.019 0.000 1.048 43 V CA 0.724 63.018 62.300 -0.010 0.000 0.997 43 V CB 0.882 32.714 31.823 0.016 0.000 0.987 43 V HN 1.167 nan 8.190 nan 0.000 0.477 44 A N 4.170 127.025 122.820 0.059 0.000 1.924 44 A HA 0.341 4.662 4.320 0.001 0.000 0.211 44 A C 0.938 178.575 177.584 0.088 0.000 1.198 44 A CA 0.691 52.802 52.037 0.124 0.000 0.657 44 A CB 0.311 19.467 19.000 0.260 0.000 0.852 44 A HN 0.710 nan 8.150 nan 0.000 0.454 45 T N -1.061 113.542 114.554 0.081 0.000 3.012 45 T HA 0.609 4.960 4.350 0.001 0.000 0.330 45 T C -1.160 173.539 174.700 -0.001 0.000 1.321 45 T CA 0.172 62.282 62.100 0.017 0.000 1.067 45 T CB 1.708 70.551 68.868 -0.041 0.000 1.235 45 T HN 0.799 nan 8.240 nan 0.000 0.479 46 A N 2.896 125.693 122.820 -0.039 0.000 2.414 46 A HA 0.821 5.142 4.320 0.001 0.000 0.306 46 A C -0.084 177.364 177.584 -0.227 0.000 1.054 46 A CA -0.953 51.017 52.037 -0.111 0.000 0.724 46 A CB 1.005 19.936 19.000 -0.115 0.000 1.267 46 A HN 0.832 nan 8.150 nan 0.000 0.418 47 N N 0.394 118.927 118.700 -0.278 0.000 2.366 47 N HA 0.069 4.810 4.740 0.001 0.000 0.277 47 N C 0.695 175.772 175.510 -0.722 0.000 1.275 47 N CA -0.174 52.565 53.050 -0.518 0.000 0.964 47 N CB -0.169 38.193 38.487 -0.209 0.000 1.167 47 N HN 0.636 nan 8.380 nan 0.000 0.568 48 Y N -0.270 119.440 120.300 -0.983 0.000 2.165 48 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 48 Y C 1.934 177.674 175.900 -0.266 0.000 1.155 48 Y CA 1.929 59.688 58.100 -0.567 0.000 1.164 48 Y CB -0.081 38.250 38.460 -0.215 0.000 0.978 48 Y HN 0.510 nan 8.280 nan 0.000 0.513 49 E N 0.062 120.166 120.200 -0.160 0.000 2.118 49 E HA -0.226 4.125 4.350 0.001 0.000 0.195 49 E C 2.269 178.812 176.600 -0.096 0.000 0.992 49 E CA 1.289 57.627 56.400 -0.104 0.000 0.804 49 E CB -0.528 29.182 29.700 0.016 0.000 0.741 49 E HN 0.596 nan 8.360 nan 0.000 0.458 50 A N 0.472 123.208 122.820 -0.140 0.000 1.943 50 A HA -0.026 4.295 4.320 0.001 0.000 0.213 50 A C 2.157 179.676 177.584 -0.108 0.000 1.181 50 A CA 0.921 52.923 52.037 -0.058 0.000 0.653 50 A CB -0.252 18.678 19.000 -0.118 0.000 0.833 50 A HN 0.095 nan 8.150 nan 0.000 0.451 51 R N 0.948 121.286 120.500 -0.270 0.000 2.120 51 R HA -0.169 4.172 4.340 0.001 0.000 0.234 51 R C 2.063 178.160 176.300 -0.338 0.000 1.123 51 R CA 1.824 57.761 56.100 -0.272 0.000 0.975 51 R CB -0.245 29.869 30.300 -0.312 0.000 0.866 51 R HN 0.646 nan 8.270 nan 0.000 0.446 52 K N -0.923 119.113 120.400 -0.608 0.000 2.362 52 K HA -0.121 4.200 4.320 0.001 0.000 0.200 52 K C 0.685 176.913 176.600 -0.620 0.000 1.046 52 K CA 1.205 57.064 56.287 -0.713 0.000 0.952 52 K CB -0.008 31.864 32.500 -1.046 0.000 0.753 52 K HN 0.212 nan 8.250 nan 0.000 0.466 53 F N 0.557 120.400 119.950 -0.177 0.000 2.641 53 F HA 0.310 4.838 4.527 0.002 0.000 0.302 53 F C 1.287 177.043 175.800 -0.073 0.000 1.098 53 F CA 0.174 58.113 58.000 -0.102 0.000 1.318 53 F CB 1.243 40.193 39.000 -0.084 0.000 1.035 53 F HN 0.322 nan 8.300 nan 0.000 0.551 54 G N 0.004 108.821 108.800 0.027 0.000 2.176 54 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 54 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 54 G C 0.003 174.917 174.900 0.022 0.000 0.986 54 G CA -0.119 44.994 45.100 0.022 0.000 0.643 54 G HN 0.070 nan 8.290 nan 0.000 0.522 55 V N 2.796 122.725 119.914 0.025 0.000 2.387 55 V HA 0.518 4.639 4.120 0.001 0.000 0.260 55 V C 0.637 176.721 176.094 -0.017 0.000 1.054 55 V CA 0.895 63.206 62.300 0.019 0.000 0.967 55 V CB 0.515 32.354 31.823 0.027 0.000 1.036 55 V HN 0.699 nan 8.190 nan 0.000 0.481 56 K N 3.922 124.319 120.400 -0.004 0.000 2.439 56 K HA 0.913 5.234 4.320 0.001 0.000 0.260 56 K C -0.375 176.227 176.600 0.004 0.000 1.032 56 K CA -0.957 55.325 56.287 -0.008 0.000 0.882 56 K CB 1.827 34.324 32.500 -0.004 0.000 1.420 56 K HN 0.445 nan 8.250 nan 0.000 0.455 57 A N 0.054 122.878 122.820 0.006 0.000 2.531 57 A HA 0.408 4.729 4.320 0.001 0.000 0.236 57 A C 1.253 178.844 177.584 0.011 0.000 1.062 57 A CA 1.122 53.166 52.037 0.011 0.000 0.760 57 A CB -1.190 17.816 19.000 0.010 0.000 0.995 57 A HN 1.367 nan 8.150 nan 0.000 0.501 58 G N 0.975 109.782 108.800 0.011 0.000 2.284 58 G HA2 -0.239 3.722 3.960 0.001 0.000 0.230 58 G HA3 -0.239 3.722 3.960 0.001 0.000 0.230 58 G C 0.488 175.391 174.900 0.006 0.000 1.021 58 G CA 0.294 45.399 45.100 0.008 0.000 0.619 58 G HN 1.967 nan 8.290 nan 0.000 0.510 59 I N 0.271 120.847 120.570 0.009 0.000 2.720 59 I HA 0.649 4.820 4.170 0.001 0.000 0.287 59 I C -2.188 173.933 176.117 0.006 0.000 1.090 59 I CA -2.246 59.061 61.300 0.013 0.000 1.384 59 I CB 0.855 38.868 38.000 0.020 0.000 1.420 59 I HN -0.064 nan 8.210 nan 0.000 0.575 60 P HA 0.199 nan 4.420 nan 0.000 0.269 60 P C 0.633 177.930 177.300 -0.006 0.000 1.209 60 P CA -0.031 63.070 63.100 0.003 0.000 0.776 60 P CB 0.728 32.449 31.700 0.035 0.000 0.876 61 I N 1.848 122.387 120.570 -0.051 0.000 2.264 61 I HA -0.238 3.933 4.170 0.001 0.000 0.248 61 I C 2.035 178.122 176.117 -0.050 0.000 1.111 61 I CA 1.395 62.652 61.300 -0.072 0.000 1.382 61 I CB -0.357 37.527 38.000 -0.194 0.000 1.060 61 I HN 0.176 nan 8.210 nan 0.000 0.418 62 V N 0.493 120.405 119.914 -0.004 0.000 2.392 62 V HA -0.283 3.838 4.120 0.001 0.000 0.249 62 V C 2.471 178.571 176.094 0.011 0.000 1.059 62 V CA 1.912 64.223 62.300 0.019 0.000 1.051 62 V CB -0.575 31.307 31.823 0.098 0.000 0.658 62 V HN 0.374 nan 8.190 nan 0.000 0.455 63 E N 0.372 120.586 120.200 0.025 0.000 2.072 63 E HA -0.137 4.214 4.350 0.001 0.000 0.191 63 E C 2.249 178.872 176.600 0.039 0.000 0.985 63 E CA 1.495 57.912 56.400 0.029 0.000 0.801 63 E CB -0.579 29.139 29.700 0.031 0.000 0.750 63 E HN 0.530 nan 8.360 nan 0.000 0.452 64 A N 0.828 123.684 122.820 0.060 0.000 1.908 64 A HA -0.241 4.080 4.320 0.001 0.000 0.218 64 A C 1.985 179.655 177.584 0.144 0.000 1.181 64 A CA 1.855 53.971 52.037 0.131 0.000 0.627 64 A CB -0.433 18.713 19.000 0.244 0.000 0.818 64 A HN 0.154 nan 8.150 nan 0.000 0.445 65 K N -0.242 120.171 120.400 0.021 0.000 2.209 65 K HA -0.106 4.215 4.320 0.001 0.000 0.204 65 K C 1.890 178.492 176.600 0.004 0.000 1.048 65 K CA 1.358 57.619 56.287 -0.043 0.000 0.940 65 K CB -0.118 32.249 32.500 -0.221 0.000 0.729 65 K HN 0.467 nan 8.250 nan 0.000 0.451 66 K N 0.520 120.924 120.400 0.007 0.000 2.155 66 K HA -0.025 4.296 4.320 0.001 0.000 0.203 66 K C 2.036 178.639 176.600 0.005 0.000 1.052 66 K CA 0.911 57.200 56.287 0.003 0.000 0.948 66 K CB 0.021 32.524 32.500 0.005 0.000 0.728 66 K HN 0.121 nan 8.250 nan 0.000 0.448 67 I N 0.602 121.185 120.570 0.021 0.000 2.277 67 I HA -0.146 4.025 4.170 0.001 0.000 0.243 67 I C 0.926 177.023 176.117 -0.033 0.000 1.094 67 I CA 0.993 62.297 61.300 0.006 0.000 1.393 67 I CB 0.208 38.231 38.000 0.039 0.000 1.078 67 I HN 0.004 nan 8.210 nan 0.000 0.417 68 L N 2.195 123.431 121.223 0.022 0.000 2.488 68 L HA 0.260 4.601 4.340 0.001 0.000 0.250 68 L C -1.711 175.231 176.870 0.121 0.000 1.280 68 L CA -1.089 53.754 54.840 0.005 0.000 0.929 68 L CB 1.104 43.160 42.059 -0.006 0.000 1.200 68 L HN -0.076 nan 8.230 nan 0.000 0.495 69 P HA -0.115 nan 4.420 nan 0.000 0.225 69 P C 0.417 177.792 177.300 0.125 0.000 1.148 69 P CA 1.117 64.263 63.100 0.077 0.000 0.779 69 P CB 0.343 32.053 31.700 0.016 0.000 0.780 70 N N -0.374 118.378 118.700 0.087 0.000 2.270 70 N HA 0.153 4.894 4.740 0.001 0.000 0.198 70 N C 0.825 176.382 175.510 0.077 0.000 1.117 70 N CA -0.029 53.065 53.050 0.073 0.000 0.845 70 N CB 0.238 38.733 38.487 0.014 0.000 0.980 70 N HN 0.132 nan 8.380 nan 0.000 0.486 71 A N 0.478 123.364 122.820 0.109 0.000 2.346 71 A HA 0.354 4.675 4.320 0.001 0.000 0.252 71 A C 0.377 177.900 177.584 -0.100 0.000 1.089 71 A CA -0.236 51.753 52.037 -0.080 0.000 0.797 71 A CB 0.544 19.367 19.000 -0.296 0.000 1.047 71 A HN -0.005 nan 8.150 nan 0.000 0.494 72 V N 1.418 121.211 119.914 -0.202 0.000 2.385 72 V HA 0.224 4.344 4.120 0.001 0.000 0.269 72 V C -1.055 174.895 176.094 -0.240 0.000 1.043 72 V CA 0.143 62.386 62.300 -0.095 0.000 0.906 72 V CB -0.356 31.436 31.823 -0.051 0.000 0.995 72 V HN 0.624 nan 8.190 nan 0.000 0.467 73 Y N 5.732 126.080 120.300 0.080 0.000 2.331 73 Y HA 0.683 5.234 4.550 0.001 0.000 0.338 73 Y C 0.064 176.069 175.900 0.174 0.000 0.976 73 Y CA -0.530 57.647 58.100 0.130 0.000 1.137 73 Y CB 1.307 39.872 38.460 0.176 0.000 1.172 73 Y HN 0.437 nan 8.280 nan 0.000 0.478 74 L N 6.018 127.407 121.223 0.276 0.000 2.370 74 L HA 0.615 4.956 4.340 0.001 0.000 0.266 74 L C -2.504 174.574 176.870 0.347 0.000 1.002 74 L CA -2.407 52.588 54.840 0.258 0.000 0.818 74 L CB 2.690 44.842 42.059 0.156 0.000 1.325 74 L HN 0.371 nan 8.230 nan 0.000 0.418 75 P HA 0.103 nan 4.420 nan 0.000 0.279 75 P C -0.730 176.697 177.300 0.212 0.000 1.239 75 P CA -0.516 62.802 63.100 0.363 0.000 0.789 75 P CB 1.158 33.003 31.700 0.241 0.000 0.933 76 M N 3.942 123.652 119.600 0.183 0.000 2.252 76 M HA 0.025 4.506 4.480 0.001 0.000 0.348 76 M C 0.407 176.671 176.300 -0.061 0.000 1.334 76 M CA 0.704 56.084 55.300 0.133 0.000 1.071 76 M CB 0.067 32.733 32.600 0.110 0.000 1.763 76 M HN 0.247 nan 8.290 nan 0.000 0.452 77 R N 3.722 124.001 120.500 -0.369 0.000 2.724 77 R HA 0.105 4.446 4.340 0.001 0.000 0.284 77 R C 0.510 176.122 176.300 -1.147 0.000 1.481 77 R CA -0.459 55.270 56.100 -0.618 0.000 1.652 77 R CB 0.579 30.580 30.300 -0.500 0.000 1.175 77 R HN 0.635 nan 8.270 nan 0.000 0.613 78 K N 1.442 121.454 120.400 -0.647 0.000 2.059 78 K HA -0.207 4.114 4.320 0.001 0.000 0.212 78 K C 1.415 177.833 176.600 -0.303 0.000 1.050 78 K CA 1.788 57.807 56.287 -0.446 0.000 0.927 78 K CB 0.299 32.709 32.500 -0.151 0.000 0.714 78 K HN 0.284 nan 8.250 nan 0.000 0.447 79 E N -0.040 120.028 120.200 -0.219 0.000 2.153 79 E HA -0.136 4.215 4.350 0.001 0.000 0.194 79 E C 2.130 178.663 176.600 -0.112 0.000 0.988 79 E CA 1.224 57.563 56.400 -0.101 0.000 0.811 79 E CB -0.343 29.326 29.700 -0.052 0.000 0.746 79 E HN 0.190 nan 8.360 nan 0.000 0.466 80 V N 1.000 120.765 119.914 -0.248 0.000 2.307 80 V HA -0.243 3.878 4.120 0.001 0.000 0.245 80 V C 2.149 178.227 176.094 -0.026 0.000 1.045 80 V CA 1.582 63.785 62.300 -0.162 0.000 1.024 80 V CB -0.745 30.942 31.823 -0.228 0.000 0.651 80 V HN 0.148 nan 8.190 nan 0.000 0.449 81 Y N 0.449 120.723 120.300 -0.043 0.000 2.224 81 Y HA -0.224 4.327 4.550 0.002 0.000 0.289 81 Y C 2.583 178.632 175.900 0.249 0.000 1.146 81 Y CA 1.303 59.408 58.100 0.009 0.000 1.182 81 Y CB -1.179 37.229 38.460 -0.087 0.000 0.983 81 Y HN 0.294 nan 8.280 nan 0.000 0.524 82 Q N 0.591 120.561 119.800 0.284 0.000 2.119 82 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 82 Q C 1.977 178.105 176.000 0.213 0.000 0.972 82 Q CA 1.728 57.687 55.803 0.259 0.000 0.847 82 Q CB -0.259 28.571 28.738 0.153 0.000 0.903 82 Q HN 0.562 nan 8.270 nan 0.000 0.433 83 Q N -1.008 118.883 119.800 0.153 0.000 2.119 83 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 83 Q C 2.063 178.154 176.000 0.152 0.000 0.972 83 Q CA 1.472 57.347 55.803 0.120 0.000 0.847 83 Q CB 0.149 28.930 28.738 0.072 0.000 0.903 83 Q HN 0.272 nan 8.270 nan 0.000 0.433 84 V N 0.360 120.398 119.914 0.207 0.000 2.358 84 V HA -0.238 3.882 4.120 0.001 0.000 0.246 84 V C 2.352 178.617 176.094 0.286 0.000 1.047 84 V CA 1.862 64.297 62.300 0.224 0.000 1.035 84 V CB -0.512 31.457 31.823 0.243 0.000 0.658 84 V HN 0.345 nan 8.190 nan 0.000 0.452 85 S N -0.164 115.797 115.700 0.435 0.000 2.356 85 S HA -0.215 4.256 4.470 0.001 0.000 0.223 85 S C 2.253 176.981 174.600 0.213 0.000 1.032 85 S CA 2.126 60.541 58.200 0.359 0.000 1.005 85 S CB -0.333 63.099 63.200 0.387 0.000 0.867 85 S HN 0.602 nan 8.310 nan 0.000 0.449 86 S N 1.431 117.237 115.700 0.177 0.000 2.370 86 S HA -0.063 4.408 4.470 0.001 0.000 0.226 86 S C 1.979 176.635 174.600 0.094 0.000 1.033 86 S CA 1.138 59.410 58.200 0.120 0.000 1.011 86 S CB -0.354 62.905 63.200 0.098 0.000 0.852 86 S HN 0.536 nan 8.310 nan 0.000 0.457 87 R N 0.490 121.042 120.500 0.087 0.000 2.092 87 R HA 0.050 4.391 4.340 0.001 0.000 0.231 87 R C 2.171 178.493 176.300 0.037 0.000 1.119 87 R CA 1.163 57.297 56.100 0.056 0.000 0.970 87 R CB -0.484 29.845 30.300 0.048 0.000 0.864 87 R HN 0.429 nan 8.270 nan 0.000 0.440 88 I N 0.439 121.019 120.570 0.017 0.000 2.315 88 I HA -0.247 3.924 4.170 0.001 0.000 0.248 88 I C 2.302 178.446 176.117 0.045 0.000 1.117 88 I CA 0.911 62.177 61.300 -0.056 0.000 1.404 88 I CB -0.189 37.610 38.000 -0.333 0.000 1.071 88 I HN 0.107 nan 8.210 nan 0.000 0.419 89 M N 0.398 120.065 119.600 0.113 0.000 2.117 89 M HA -0.165 4.315 4.480 0.001 0.000 0.262 89 M C 1.949 178.304 176.300 0.091 0.000 1.065 89 M CA 1.626 56.998 55.300 0.119 0.000 1.114 89 M CB -1.552 31.114 32.600 0.110 0.000 1.361 89 M HN 0.255 nan 8.290 nan 0.000 0.408 90 N N 0.745 119.491 118.700 0.076 0.000 2.364 90 N HA -0.111 4.630 4.740 0.001 0.000 0.183 90 N C 1.841 177.396 175.510 0.076 0.000 1.022 90 N CA 0.790 53.880 53.050 0.066 0.000 0.883 90 N CB -0.263 38.255 38.487 0.051 0.000 0.965 90 N HN 0.410 nan 8.380 nan 0.000 0.438 91 L N 0.361 121.634 121.223 0.084 0.000 2.095 91 L HA 0.027 4.368 4.340 0.001 0.000 0.204 91 L C 1.904 178.907 176.870 0.223 0.000 1.080 91 L CA 0.720 55.632 54.840 0.119 0.000 0.759 91 L CB -0.110 41.997 42.059 0.081 0.000 0.914 91 L HN 0.033 nan 8.230 nan 0.000 0.439 92 L N -0.252 121.073 121.223 0.170 0.000 2.201 92 L HA -0.174 4.167 4.340 0.001 0.000 0.212 92 L C 2.681 179.701 176.870 0.251 0.000 1.105 92 L CA 0.724 55.681 54.840 0.195 0.000 0.775 92 L CB -0.443 41.666 42.059 0.084 0.000 0.913 92 L HN 0.271 nan 8.230 nan 0.000 0.440 93 R N 1.210 121.807 120.500 0.162 0.000 2.127 93 R HA -0.223 4.117 4.340 0.001 0.000 0.238 93 R C 1.948 178.305 176.300 0.095 0.000 1.134 93 R CA 1.521 57.689 56.100 0.114 0.000 0.975 93 R CB -0.157 30.189 30.300 0.076 0.000 0.865 93 R HN 0.554 nan 8.270 nan 0.000 0.447 94 E N -1.616 118.631 120.200 0.079 0.000 2.494 94 E HA -0.136 4.215 4.350 0.001 0.000 0.193 94 E C 0.305 176.751 176.600 -0.255 0.000 1.074 94 E CA 0.689 57.032 56.400 -0.094 0.000 0.867 94 E CB 0.054 29.645 29.700 -0.182 0.000 0.924 94 E HN 0.481 nan 8.360 nan 0.000 0.502 95 Y N -0.536 119.775 120.300 0.019 0.000 2.430 95 Y HA 0.375 4.926 4.550 0.002 0.000 0.254 95 Y C 0.399 176.316 175.900 0.028 0.000 1.088 95 Y CA -0.231 57.882 58.100 0.020 0.000 1.267 95 Y CB 1.499 39.970 38.460 0.018 0.000 1.204 95 Y HN 0.034 nan 8.280 nan 0.000 0.515 96 S N -0.524 115.275 115.700 0.165 0.000 2.543 96 S HA 0.213 4.684 4.470 0.001 0.000 0.274 96 S C 0.064 174.714 174.600 0.083 0.000 1.149 96 S CA -0.664 57.604 58.200 0.113 0.000 0.866 96 S CB 0.963 64.238 63.200 0.125 0.000 1.111 96 S HN 0.228 nan 8.310 nan 0.000 0.457 97 E N 2.077 122.315 120.200 0.063 0.000 2.086 97 E HA 0.049 4.400 4.350 0.001 0.000 0.190 97 E C 0.017 176.652 176.600 0.057 0.000 0.975 97 E CA 0.479 56.909 56.400 0.049 0.000 0.813 97 E CB -0.135 29.587 29.700 0.037 0.000 0.768 97 E HN 0.278 nan 8.360 nan 0.000 0.457 98 K N 1.431 121.869 120.400 0.064 0.000 2.171 98 K HA 0.302 4.623 4.320 0.001 0.000 0.274 98 K C -0.669 175.985 176.600 0.090 0.000 1.110 98 K CA 0.000 56.328 56.287 0.069 0.000 0.952 98 K CB -0.085 32.455 32.500 0.067 0.000 1.309 98 K HN 0.081 nan 8.250 nan 0.000 0.414 99 I N 1.332 121.956 120.570 0.089 0.000 2.533 99 I HA 0.265 4.436 4.170 0.001 0.000 0.290 99 I C -1.256 174.929 176.117 0.113 0.000 1.056 99 I CA -0.638 60.728 61.300 0.109 0.000 1.057 99 I CB 1.640 39.698 38.000 0.097 0.000 1.240 99 I HN 0.457 nan 8.210 nan 0.000 0.423 100 E N 8.168 128.464 120.200 0.161 0.000 2.141 100 E HA 0.381 4.732 4.350 0.001 0.000 0.259 100 E C -1.199 175.516 176.600 0.192 0.000 0.883 100 E CA -0.622 55.878 56.400 0.167 0.000 0.744 100 E CB 1.081 30.886 29.700 0.176 0.000 1.150 100 E HN 0.577 nan 8.360 nan 0.000 0.420 101 I N 4.836 125.477 120.570 0.118 0.000 2.311 101 I HA 0.091 4.262 4.170 0.001 0.000 0.297 101 I C 1.149 177.321 176.117 0.091 0.000 1.131 101 I CA -0.021 61.325 61.300 0.077 0.000 1.289 101 I CB 0.970 39.001 38.000 0.052 0.000 1.446 101 I HN 0.664 nan 8.210 nan 0.000 0.524 102 A N 4.822 127.717 122.820 0.125 0.000 2.067 102 A HA 0.079 4.399 4.320 0.001 0.000 0.217 102 A C 1.003 178.625 177.584 0.063 0.000 1.156 102 A CA 1.171 53.295 52.037 0.145 0.000 0.683 102 A CB -0.043 19.139 19.000 0.304 0.000 0.808 102 A HN 0.723 nan 8.150 nan 0.000 0.455 103 S N -3.015 112.682 115.700 -0.003 0.000 2.669 103 S HA 0.323 4.794 4.470 0.001 0.000 0.266 103 S C 0.517 175.075 174.600 -0.070 0.000 1.149 103 S CA 0.074 58.265 58.200 -0.015 0.000 0.842 103 S CB -0.243 62.944 63.200 -0.021 0.000 1.160 103 S HN 0.413 nan 8.310 nan 0.000 0.487 104 I N 1.051 121.617 120.570 -0.006 0.000 2.423 104 I HA -0.142 4.029 4.170 0.001 0.000 0.254 104 I C 0.771 176.741 176.117 -0.245 0.000 1.151 104 I CA 2.394 63.711 61.300 0.028 0.000 1.421 104 I CB -0.187 37.970 38.000 0.262 0.000 1.079 104 I HN 0.803 nan 8.210 nan 0.000 0.431 105 D N -1.012 119.114 120.400 -0.457 0.000 2.563 105 D HA 0.172 4.813 4.640 0.001 0.000 0.237 105 D C -0.212 175.345 176.300 -1.238 0.000 1.282 105 D CA -0.233 53.125 54.000 -1.071 0.000 0.816 105 D CB -0.053 40.351 40.800 -0.661 0.000 1.066 105 D HN 0.333 nan 8.370 nan 0.000 0.501 106 E N -0.014 119.713 120.200 -0.788 0.000 2.292 106 E HA 0.747 5.098 4.350 0.001 0.000 0.272 106 E C -1.393 174.942 176.600 -0.441 0.000 0.881 106 E CA -1.173 54.840 56.400 -0.646 0.000 0.754 106 E CB 2.484 32.069 29.700 -0.191 0.000 1.201 106 E HN 0.185 nan 8.360 nan 0.000 0.425 107 A N 2.439 124.945 122.820 -0.523 0.000 2.520 107 A HA 0.638 4.959 4.320 0.001 0.000 0.298 107 A C -1.950 175.529 177.584 -0.175 0.000 1.051 107 A CA -0.615 51.296 52.037 -0.210 0.000 0.690 107 A CB 0.790 19.703 19.000 -0.145 0.000 1.281 107 A HN 0.531 nan 8.150 nan 0.000 0.402 108 Y N 1.046 121.437 120.300 0.152 0.000 2.377 108 Y HA 0.646 5.197 4.550 0.001 0.000 0.339 108 Y C -0.011 175.959 175.900 0.116 0.000 1.011 108 Y CA -0.607 57.615 58.100 0.203 0.000 1.093 108 Y CB 1.839 40.413 38.460 0.191 0.000 1.201 108 Y HN 0.529 nan 8.280 nan 0.000 0.455 109 L N 3.363 124.735 121.223 0.247 0.000 2.333 109 L HA 0.339 4.680 4.340 0.001 0.000 0.280 109 L C -0.790 176.182 176.870 0.170 0.000 1.004 109 L CA -0.852 54.090 54.840 0.170 0.000 0.820 109 L CB 1.673 43.801 42.059 0.115 0.000 1.247 109 L HN 0.583 nan 8.230 nan 0.000 0.416 110 D N 4.753 125.237 120.400 0.140 0.000 2.411 110 D HA 0.214 4.855 4.640 0.001 0.000 0.225 110 D C 0.392 176.753 176.300 0.102 0.000 1.156 110 D CA -0.244 53.826 54.000 0.116 0.000 0.874 110 D CB 0.797 41.650 40.800 0.088 0.000 1.034 110 D HN 0.501 nan 8.370 nan 0.000 0.502 111 I N 0.659 121.292 120.570 0.106 0.000 3.736 111 I HA 0.235 4.405 4.170 0.001 0.000 0.338 111 I C 0.872 177.034 176.117 0.076 0.000 1.558 111 I CA -0.569 60.788 61.300 0.095 0.000 1.147 111 I CB 0.426 38.491 38.000 0.108 0.000 1.275 111 I HN -0.048 nan 8.210 nan 0.000 0.454 112 S N 1.162 116.900 115.700 0.064 0.000 2.368 112 S HA -0.147 4.324 4.470 0.001 0.000 0.225 112 S C 1.363 175.980 174.600 0.029 0.000 1.030 112 S CA 1.635 59.859 58.200 0.040 0.000 0.999 112 S CB -0.213 63.007 63.200 0.034 0.000 0.844 112 S HN 0.618 nan 8.310 nan 0.000 0.459 113 D N 1.661 122.081 120.400 0.034 0.000 2.098 113 D HA -0.058 4.583 4.640 0.001 0.000 0.207 113 D C 1.359 177.677 176.300 0.030 0.000 0.979 113 D CA 0.898 54.914 54.000 0.027 0.000 0.878 113 D CB -0.342 40.476 40.800 0.030 0.000 1.028 113 D HN 0.345 nan 8.370 nan 0.000 0.452 114 K N 0.155 120.580 120.400 0.041 0.000 2.701 114 K HA -0.024 4.297 4.320 0.001 0.000 0.198 114 K C 0.031 176.662 176.600 0.053 0.000 1.018 114 K CA 0.224 56.540 56.287 0.048 0.000 0.945 114 K CB -0.145 32.394 32.500 0.064 0.000 0.783 114 K HN 0.001 nan 8.250 nan 0.000 0.490 115 V N -0.611 119.329 119.914 0.043 0.000 3.252 115 V HA 0.423 4.544 4.120 0.001 0.000 0.294 115 V C -1.553 174.552 176.094 0.019 0.000 1.661 115 V CA -1.261 61.065 62.300 0.044 0.000 1.030 115 V CB 2.306 34.168 31.823 0.066 0.000 1.131 115 V HN 0.131 nan 8.190 nan 0.000 0.480 116 R N 1.449 121.954 120.500 0.009 0.000 2.858 116 R HA 0.548 4.889 4.340 0.001 0.000 0.252 116 R C -1.706 174.574 176.300 -0.033 0.000 1.063 116 R CA -0.068 56.015 56.100 -0.028 0.000 0.955 116 R CB 1.111 31.398 30.300 -0.023 0.000 1.259 116 R HN 1.061 nan 8.270 nan 0.000 0.477 117 D N 1.323 121.665 120.400 -0.096 0.000 10.730 117 D HA -0.220 4.421 4.640 0.001 0.000 0.336 117 D C -0.574 175.711 176.300 -0.025 0.000 3.136 117 D CA 0.498 54.450 54.000 -0.080 0.000 2.711 117 D CB -0.176 40.619 40.800 -0.008 0.000 1.218 117 D HN 0.495 nan 8.370 nan 0.000 0.943 118 Y N 1.707 122.030 120.300 0.038 0.000 2.502 118 Y HA 0.174 4.725 4.550 0.001 0.000 0.295 118 Y C 2.348 178.292 175.900 0.073 0.000 1.193 118 Y CA 0.926 59.062 58.100 0.059 0.000 1.295 118 Y CB -0.035 38.451 38.460 0.043 0.000 1.059 118 Y HN 0.412 nan 8.280 nan 0.000 0.514 119 R N 0.362 120.971 120.500 0.183 0.000 2.075 119 R HA -0.055 4.286 4.340 0.001 0.000 0.220 119 R C 1.611 178.012 176.300 0.168 0.000 1.118 119 R CA 1.116 57.292 56.100 0.127 0.000 0.986 119 R CB 0.078 30.416 30.300 0.064 0.000 0.884 119 R HN 0.289 nan 8.270 nan 0.000 0.439 120 E N 0.196 120.474 120.200 0.130 0.000 2.150 120 E HA -0.123 4.228 4.350 0.001 0.000 0.193 120 E C 1.805 178.489 176.600 0.140 0.000 0.985 120 E CA 0.946 57.416 56.400 0.117 0.000 0.814 120 E CB 0.073 29.818 29.700 0.076 0.000 0.752 120 E HN 0.426 nan 8.360 nan 0.000 0.466 121 A N 0.928 123.853 122.820 0.176 0.000 1.872 121 A HA -0.187 4.134 4.320 0.001 0.000 0.214 121 A C 2.008 179.696 177.584 0.173 0.000 1.187 121 A CA 1.070 53.214 52.037 0.178 0.000 0.614 121 A CB -0.849 18.299 19.000 0.247 0.000 0.826 121 A HN 0.349 nan 8.150 nan 0.000 0.442 122 Y N 1.356 121.711 120.300 0.092 0.000 2.102 122 Y HA -0.317 4.233 4.550 0.001 0.000 0.280 122 Y C 2.220 178.139 175.900 0.033 0.000 1.178 122 Y CA 2.365 60.496 58.100 0.052 0.000 1.146 122 Y CB -0.525 37.964 38.460 0.048 0.000 0.968 122 Y HN 0.464 nan 8.280 nan 0.000 0.504 123 N N -0.415 118.413 118.700 0.214 0.000 2.120 123 N HA -0.209 4.532 4.740 0.001 0.000 0.188 123 N C 1.661 177.186 175.510 0.024 0.000 1.024 123 N CA 1.009 54.129 53.050 0.116 0.000 0.852 123 N CB -0.294 38.275 38.487 0.137 0.000 1.003 123 N HN 0.277 nan 8.380 nan 0.000 0.424 124 L N 1.134 122.382 121.223 0.043 0.000 2.191 124 L HA 0.001 4.342 4.340 0.001 0.000 0.212 124 L C 2.045 178.865 176.870 -0.084 0.000 1.103 124 L CA 1.370 56.227 54.840 0.029 0.000 0.769 124 L CB -0.937 41.166 42.059 0.074 0.000 0.908 124 L HN 0.072 nan 8.230 nan 0.000 0.438 125 G N -0.517 108.207 108.800 -0.126 0.000 2.434 125 G HA2 -0.215 3.745 3.960 0.001 0.000 0.214 125 G HA3 -0.215 3.745 3.960 0.001 0.000 0.214 125 G C 1.567 176.321 174.900 -0.242 0.000 1.202 125 G CA 0.870 45.843 45.100 -0.212 0.000 0.788 125 G HN 0.401 nan 8.290 nan 0.000 0.539 126 L N 0.364 121.417 121.223 -0.283 0.000 2.081 126 L HA -0.124 4.217 4.340 0.001 0.000 0.212 126 L C 2.861 179.654 176.870 -0.128 0.000 1.080 126 L CA 1.382 56.092 54.840 -0.217 0.000 0.754 126 L CB -0.348 41.597 42.059 -0.189 0.000 0.893 126 L HN 0.266 nan 8.230 nan 0.000 0.433 127 E N 1.059 121.202 120.200 -0.094 0.000 2.047 127 E HA -0.207 4.144 4.350 0.001 0.000 0.191 127 E C 2.243 178.785 176.600 -0.097 0.000 0.987 127 E CA 1.431 57.809 56.400 -0.037 0.000 0.799 127 E CB -0.093 29.636 29.700 0.048 0.000 0.752 127 E HN 0.502 nan 8.360 nan 0.000 0.449 128 I N 0.799 121.221 120.570 -0.246 0.000 2.208 128 I HA -0.298 3.872 4.170 0.001 0.000 0.245 128 I C 2.597 178.576 176.117 -0.229 0.000 1.097 128 I CA 1.293 62.353 61.300 -0.399 0.000 1.363 128 I CB -0.190 37.489 38.000 -0.535 0.000 1.051 128 I HN 0.044 nan 8.210 nan 0.000 0.413 129 K N 0.369 120.657 120.400 -0.187 0.000 2.063 129 K HA -0.231 4.090 4.320 0.001 0.000 0.208 129 K C 1.941 178.478 176.600 -0.105 0.000 1.048 129 K CA 1.826 58.026 56.287 -0.146 0.000 0.928 129 K CB -0.261 32.154 32.500 -0.142 0.000 0.713 129 K HN 0.192 nan 8.250 nan 0.000 0.442 130 N N 1.176 119.826 118.700 -0.083 0.000 2.106 130 N HA -0.170 4.571 4.740 0.001 0.000 0.188 130 N C 1.560 177.050 175.510 -0.034 0.000 1.029 130 N CA 1.421 54.442 53.050 -0.048 0.000 0.848 130 N CB 0.014 38.484 38.487 -0.028 0.000 1.007 130 N HN -0.071 nan 8.380 nan 0.000 0.423 131 K N 0.526 120.912 120.400 -0.024 0.000 2.044 131 K HA -0.003 4.318 4.320 0.001 0.000 0.210 131 K C 1.860 178.446 176.600 -0.023 0.000 1.049 131 K CA 1.342 57.635 56.287 0.010 0.000 0.927 131 K CB -0.403 32.143 32.500 0.078 0.000 0.713 131 K HN 0.288 nan 8.250 nan 0.000 0.443 132 I N 0.054 120.582 120.570 -0.070 0.000 2.252 132 I HA -0.218 3.953 4.170 0.001 0.000 0.245 132 I C 2.086 178.151 176.117 -0.087 0.000 1.102 132 I CA 0.548 61.786 61.300 -0.104 0.000 1.385 132 I CB -0.305 37.589 38.000 -0.177 0.000 1.064 132 I HN 0.157 nan 8.210 nan 0.000 0.414 133 L N 1.158 122.335 121.223 -0.075 0.000 2.042 133 L HA -0.237 4.104 4.340 0.001 0.000 0.210 133 L C 2.419 179.267 176.870 -0.036 0.000 1.076 133 L CA 1.949 56.756 54.840 -0.055 0.000 0.749 133 L CB -0.789 41.241 42.059 -0.049 0.000 0.893 133 L HN 0.318 nan 8.230 nan 0.000 0.432 134 E N -0.499 119.683 120.200 -0.029 0.000 2.028 134 E HA -0.234 4.117 4.350 0.001 0.000 0.191 134 E C 2.059 178.651 176.600 -0.013 0.000 0.988 134 E CA 1.265 57.656 56.400 -0.015 0.000 0.799 134 E CB -0.090 29.606 29.700 -0.007 0.000 0.755 134 E HN 0.524 nan 8.360 nan 0.000 0.447 135 K N -0.522 119.869 120.400 -0.014 0.000 2.228 135 K HA -0.038 4.283 4.320 0.001 0.000 0.202 135 K C 1.261 177.852 176.600 -0.015 0.000 1.051 135 K CA 0.850 57.131 56.287 -0.010 0.000 0.960 135 K CB 0.293 32.791 32.500 -0.003 0.000 0.743 135 K HN 0.106 nan 8.250 nan 0.000 0.458 136 E N -0.240 119.942 120.200 -0.030 0.000 2.676 136 E HA 0.089 4.440 4.350 0.001 0.000 0.225 136 E C -0.427 176.158 176.600 -0.024 0.000 0.944 136 E CA 0.016 56.400 56.400 -0.027 0.000 1.156 136 E CB 1.003 30.675 29.700 -0.046 0.000 1.117 136 E HN 0.073 nan 8.360 nan 0.000 0.523 137 K N 0.866 121.249 120.400 -0.027 0.000 3.160 137 K HA -0.155 4.166 4.320 0.001 0.000 0.280 137 K C -0.211 176.376 176.600 -0.022 0.000 1.154 137 K CA 0.513 56.788 56.287 -0.020 0.000 0.822 137 K CB -0.748 31.746 32.500 -0.009 0.000 1.239 137 K HN 0.102 nan 8.250 nan 0.000 0.489 138 I N 1.652 122.195 120.570 -0.044 0.000 2.378 138 I HA 0.106 4.277 4.170 0.001 0.000 0.291 138 I C 1.071 177.148 176.117 -0.065 0.000 0.992 138 I CA -0.211 61.065 61.300 -0.040 0.000 1.154 138 I CB 1.538 39.501 38.000 -0.061 0.000 1.315 138 I HN 0.093 nan 8.210 nan 0.000 0.448 139 T N 4.625 119.160 114.554 -0.032 0.000 2.845 139 T HA 0.691 5.042 4.350 0.001 0.000 0.288 139 T C -0.137 174.529 174.700 -0.056 0.000 0.980 139 T CA -0.563 61.507 62.100 -0.050 0.000 1.071 139 T CB 1.619 70.466 68.868 -0.034 0.000 0.941 139 T HN 0.459 nan 8.240 nan 0.000 0.487 140 V N -0.016 119.850 119.914 -0.080 0.000 3.102 140 V HA 0.870 4.991 4.120 0.001 0.000 0.312 140 V C -0.361 175.664 176.094 -0.114 0.000 1.135 140 V CA -0.875 61.384 62.300 -0.068 0.000 1.022 140 V CB 1.822 33.631 31.823 -0.024 0.000 1.056 140 V HN 1.003 nan 8.190 nan 0.000 0.436 141 T N 1.785 116.253 114.554 -0.143 0.000 2.855 141 T HA 0.720 5.070 4.350 0.001 0.000 0.281 141 T C -0.611 173.988 174.700 -0.168 0.000 1.007 141 T CA -0.339 61.674 62.100 -0.144 0.000 1.009 141 T CB 1.553 70.340 68.868 -0.135 0.000 0.983 141 T HN 0.758 nan 8.240 nan 0.000 0.455 142 V N 2.048 121.882 119.914 -0.133 0.000 2.555 142 V HA 0.805 4.926 4.120 0.001 0.000 0.302 142 V C 0.478 176.551 176.094 -0.034 0.000 1.038 142 V CA -0.695 61.531 62.300 -0.123 0.000 0.887 142 V CB 1.932 33.666 31.823 -0.148 0.000 0.991 142 V HN 1.035 nan 8.190 nan 0.000 0.434 143 G N 4.322 113.152 108.800 0.050 0.000 2.513 143 G HA2 0.798 4.759 3.960 0.001 0.000 0.317 143 G HA3 0.798 4.759 3.960 0.001 0.000 0.317 143 G C -1.222 173.757 174.900 0.131 0.000 1.277 143 G CA -0.484 44.688 45.100 0.120 0.000 0.955 143 G HN 0.586 nan 8.290 nan 0.000 0.484 144 I N 1.194 121.819 120.570 0.092 0.000 2.533 144 I HA 0.669 4.840 4.170 0.001 0.000 0.290 144 I C 0.039 176.193 176.117 0.062 0.000 1.056 144 I CA -0.522 60.843 61.300 0.108 0.000 1.057 144 I CB 2.319 40.378 38.000 0.099 0.000 1.240 144 I HN 0.587 nan 8.210 nan 0.000 0.423 145 S N 2.935 118.742 115.700 0.177 0.000 2.714 145 S HA 0.278 4.748 4.470 0.001 0.000 0.280 145 S C 0.101 174.899 174.600 0.329 0.000 1.200 145 S CA -0.636 57.678 58.200 0.190 0.000 0.900 145 S CB 1.205 64.512 63.200 0.178 0.000 1.235 145 S HN 0.739 nan 8.310 nan 0.000 0.512 146 K N 0.329 120.904 120.400 0.293 0.000 2.366 146 K HA 0.122 4.442 4.320 0.001 0.000 0.198 146 K C 0.222 176.958 176.600 0.227 0.000 1.044 146 K CA 0.850 57.283 56.287 0.243 0.000 0.973 146 K CB -0.498 32.110 32.500 0.180 0.000 0.767 146 K HN 0.491 nan 8.250 nan 0.000 0.475 147 N N -0.574 118.294 118.700 0.280 0.000 2.732 147 N HA 0.156 4.897 4.740 0.001 0.000 0.259 147 N C -0.357 175.305 175.510 0.253 0.000 1.402 147 N CA -1.085 52.141 53.050 0.294 0.000 0.829 147 N CB 1.177 39.935 38.487 0.451 0.000 1.495 147 N HN -0.267 nan 8.380 nan 0.000 0.511 148 K N -0.420 120.106 120.400 0.211 0.000 2.063 148 K HA -0.091 4.230 4.320 0.001 0.000 0.208 148 K C 1.379 177.962 176.600 -0.029 0.000 1.048 148 K CA 1.765 58.081 56.287 0.047 0.000 0.928 148 K CB -0.444 31.860 32.500 -0.327 0.000 0.713 148 K HN 0.350 nan 8.250 nan 0.000 0.442 149 V N 0.779 120.572 119.914 -0.202 0.000 2.287 149 V HA -0.242 3.879 4.120 0.001 0.000 0.248 149 V C 1.993 177.840 176.094 -0.413 0.000 1.053 149 V CA 1.839 63.874 62.300 -0.442 0.000 1.027 149 V CB -0.548 30.765 31.823 -0.850 0.000 0.646 149 V HN 0.194 nan 8.190 nan 0.000 0.447 150 F N 0.272 120.165 119.950 -0.097 0.000 2.456 150 F HA 0.070 4.597 4.527 0.000 0.000 0.298 150 F C 2.340 178.126 175.800 -0.024 0.000 1.104 150 F CA 0.860 58.825 58.000 -0.058 0.000 1.435 150 F CB -0.504 38.477 39.000 -0.031 0.000 1.078 150 F HN 0.074 nan 8.300 nan 0.000 0.546 151 A N 0.093 123.003 122.820 0.149 0.000 1.930 151 A HA -0.202 4.119 4.320 0.001 0.000 0.217 151 A C 2.234 179.843 177.584 0.041 0.000 1.175 151 A CA 1.658 53.785 52.037 0.150 0.000 0.627 151 A CB -0.558 18.587 19.000 0.242 0.000 0.815 151 A HN 0.335 nan 8.150 nan 0.000 0.443 152 K N -0.188 120.084 120.400 -0.214 0.000 2.062 152 K HA -0.024 4.297 4.320 0.001 0.000 0.205 152 K C 1.802 178.320 176.600 -0.137 0.000 1.051 152 K CA 1.335 57.332 56.287 -0.482 0.000 0.941 152 K CB -0.295 31.802 32.500 -0.671 0.000 0.719 152 K HN 0.469 nan 8.250 nan 0.000 0.440 153 I N 1.331 121.832 120.570 -0.115 0.000 2.208 153 I HA -0.282 3.889 4.170 0.001 0.000 0.245 153 I C 2.515 178.648 176.117 0.027 0.000 1.097 153 I CA 1.172 62.442 61.300 -0.049 0.000 1.363 153 I CB -0.437 37.532 38.000 -0.052 0.000 1.051 153 I HN 0.281 nan 8.210 nan 0.000 0.413 154 A N 0.917 123.775 122.820 0.062 0.000 1.883 154 A HA -0.235 4.086 4.320 0.001 0.000 0.217 154 A C 2.572 180.195 177.584 0.064 0.000 1.186 154 A CA 2.157 54.235 52.037 0.068 0.000 0.624 154 A CB -0.933 18.113 19.000 0.077 0.000 0.822 154 A HN 0.445 nan 8.150 nan 0.000 0.444 155 A N -0.216 122.670 122.820 0.110 0.000 1.902 155 A HA -0.200 4.121 4.320 0.001 0.000 0.217 155 A C 1.799 179.418 177.584 0.059 0.000 1.181 155 A CA 1.903 54.008 52.037 0.113 0.000 0.623 155 A CB -0.663 18.509 19.000 0.287 0.000 0.818 155 A HN 0.479 nan 8.150 nan 0.000 0.443 156 D N -0.310 120.124 120.400 0.056 0.000 2.149 156 D HA -0.157 4.483 4.640 0.001 0.000 0.198 156 D C 1.997 178.307 176.300 0.017 0.000 0.990 156 D CA 1.489 55.504 54.000 0.026 0.000 0.839 156 D CB -0.314 40.490 40.800 0.007 0.000 0.948 156 D HN 0.524 nan 8.370 nan 0.000 0.460 157 M N -0.040 119.572 119.600 0.020 0.000 2.254 157 M HA -0.020 4.461 4.480 0.001 0.000 0.265 157 M C 2.092 178.398 176.300 0.010 0.000 1.066 157 M CA 0.996 56.306 55.300 0.017 0.000 1.123 157 M CB 0.068 32.680 32.600 0.021 0.000 1.388 157 M HN -0.059 nan 8.290 nan 0.000 0.425 158 A N 1.010 123.834 122.820 0.005 0.000 2.132 158 A HA 0.020 4.341 4.320 0.001 0.000 0.213 158 A C 0.832 178.397 177.584 -0.033 0.000 1.154 158 A CA -0.061 51.971 52.037 -0.009 0.000 0.753 158 A CB -0.381 18.614 19.000 -0.007 0.000 0.826 158 A HN 0.497 nan 8.150 nan 0.000 0.469 159 K N 1.368 121.744 120.400 -0.039 0.000 2.414 159 K HA 0.342 4.663 4.320 0.001 0.000 0.272 159 K C -2.526 174.040 176.600 -0.057 0.000 0.993 159 K CA -1.050 55.188 56.287 -0.082 0.000 0.964 159 K CB 0.042 32.478 32.500 -0.107 0.000 0.925 159 K HN 0.118 nan 8.250 nan 0.000 0.487 160 P HA 0.072 nan 4.420 nan 0.000 0.284 160 P C -0.929 176.291 177.300 -0.132 0.000 1.287 160 P CA -0.661 62.332 63.100 -0.179 0.000 0.824 160 P CB 0.389 31.982 31.700 -0.178 0.000 1.180 161 N N -1.037 117.581 118.700 -0.138 0.000 2.696 161 N HA -0.145 4.595 4.740 0.001 0.000 0.271 161 N C -0.247 175.210 175.510 -0.089 0.000 0.997 161 N CA 1.260 54.249 53.050 -0.102 0.000 0.801 161 N CB -1.205 37.236 38.487 -0.078 0.000 0.913 161 N HN 0.813 nan 8.380 nan 0.000 0.557 162 G N 0.139 108.885 108.800 -0.091 0.000 2.866 162 G HA2 0.759 4.720 3.960 0.001 0.000 0.289 162 G HA3 0.759 4.720 3.960 0.001 0.000 0.289 162 G C -1.253 173.597 174.900 -0.083 0.000 1.396 162 G CA -0.565 44.492 45.100 -0.071 0.000 0.848 162 G HN 0.534 nan 8.290 nan 0.000 0.515 163 I N -0.115 120.419 120.570 -0.061 0.000 2.627 163 I HA 0.627 4.798 4.170 0.001 0.000 0.288 163 I C -1.535 174.594 176.117 0.020 0.000 1.202 163 I CA -0.800 60.453 61.300 -0.079 0.000 1.050 163 I CB 2.023 39.886 38.000 -0.230 0.000 1.264 163 I HN 0.558 nan 8.210 nan 0.000 0.429 164 K N 6.093 126.511 120.400 0.031 0.000 2.426 164 K HA 0.783 5.104 4.320 0.001 0.000 0.251 164 K C -2.153 174.474 176.600 0.046 0.000 0.941 164 K CA -0.517 55.805 56.287 0.058 0.000 0.808 164 K CB 2.329 34.847 32.500 0.030 0.000 1.265 164 K HN 0.347 nan 8.250 nan 0.000 0.432 165 V N 4.999 124.921 119.914 0.014 0.000 2.604 165 V HA 0.504 4.625 4.120 0.001 0.000 0.305 165 V C -0.553 175.435 176.094 -0.177 0.000 1.043 165 V CA -0.730 61.503 62.300 -0.111 0.000 0.888 165 V CB 1.647 33.374 31.823 -0.159 0.000 0.995 165 V HN 0.722 nan 8.190 nan 0.000 0.429 166 I N 4.559 124.990 120.570 -0.232 0.000 2.405 166 I HA 0.297 4.468 4.170 0.001 0.000 0.280 166 I C -0.185 175.747 176.117 -0.308 0.000 1.027 166 I CA -0.590 60.599 61.300 -0.186 0.000 1.161 166 I CB 1.364 39.326 38.000 -0.063 0.000 1.300 166 I HN 0.782 nan 8.210 nan 0.000 0.463 167 D N 2.944 123.170 120.400 -0.290 0.000 2.384 167 D HA 0.036 4.676 4.640 0.001 0.000 0.244 167 D C 0.558 176.835 176.300 -0.039 0.000 1.251 167 D CA -0.342 53.564 54.000 -0.157 0.000 0.961 167 D CB 0.805 41.587 40.800 -0.031 0.000 1.116 167 D HN 0.312 nan 8.370 nan 0.000 0.484 168 D N -1.164 119.285 120.400 0.083 0.000 2.265 168 D HA -0.173 4.467 4.640 0.001 0.000 0.208 168 D C 1.445 177.710 176.300 -0.058 0.000 0.977 168 D CA 1.075 55.075 54.000 0.000 0.000 0.871 168 D CB -0.032 40.790 40.800 0.038 0.000 0.925 168 D HN 0.665 nan 8.370 nan 0.000 0.485 169 E N 0.626 120.802 120.200 -0.041 0.000 2.076 169 E HA -0.180 4.171 4.350 0.001 0.000 0.190 169 E C 1.777 178.330 176.600 -0.080 0.000 0.979 169 E CA 0.658 57.026 56.400 -0.052 0.000 0.807 169 E CB 0.092 29.774 29.700 -0.031 0.000 0.761 169 E HN 0.313 nan 8.360 nan 0.000 0.454 170 E N 0.062 120.205 120.200 -0.096 0.000 2.285 170 E HA -0.085 4.266 4.350 0.001 0.000 0.194 170 E C 2.045 178.547 176.600 -0.164 0.000 0.997 170 E CA 0.473 56.813 56.400 -0.101 0.000 0.845 170 E CB 0.318 29.967 29.700 -0.084 0.000 0.782 170 E HN 0.105 nan 8.360 nan 0.000 0.491 171 V N 1.720 121.469 119.914 -0.276 0.000 2.287 171 V HA -0.298 3.823 4.120 0.001 0.000 0.248 171 V C 2.161 178.056 176.094 -0.332 0.000 1.053 171 V CA 2.139 64.110 62.300 -0.548 0.000 1.027 171 V CB -0.393 31.020 31.823 -0.684 0.000 0.646 171 V HN 0.274 nan 8.190 nan 0.000 0.447 172 K N -0.272 120.009 120.400 -0.198 0.000 2.147 172 K HA -0.198 4.123 4.320 0.001 0.000 0.205 172 K C 2.341 178.899 176.600 -0.070 0.000 1.049 172 K CA 1.435 57.656 56.287 -0.111 0.000 0.936 172 K CB -0.223 32.230 32.500 -0.078 0.000 0.722 172 K HN 0.377 nan 8.250 nan 0.000 0.446 173 R N 1.438 121.897 120.500 -0.068 0.000 2.062 173 R HA -0.032 4.309 4.340 0.001 0.000 0.229 173 R C 2.236 178.524 176.300 -0.019 0.000 1.128 173 R CA 0.800 56.878 56.100 -0.037 0.000 0.960 173 R CB -0.182 30.098 30.300 -0.033 0.000 0.855 173 R HN 0.082 nan 8.270 nan 0.000 0.432 174 L N 0.750 121.961 121.223 -0.020 0.000 2.042 174 L HA -0.187 4.154 4.340 0.001 0.000 0.210 174 L C 2.449 179.361 176.870 0.070 0.000 1.076 174 L CA 1.262 56.128 54.840 0.043 0.000 0.749 174 L CB -0.417 41.705 42.059 0.106 0.000 0.893 174 L HN 0.279 nan 8.230 nan 0.000 0.432 175 I N -0.497 120.102 120.570 0.048 0.000 2.502 175 I HA -0.287 3.884 4.170 0.001 0.000 0.258 175 I C 2.498 178.636 176.117 0.034 0.000 1.172 175 I CA 1.177 62.517 61.300 0.067 0.000 1.430 175 I CB -0.233 37.784 38.000 0.029 0.000 1.086 175 I HN 0.321 nan 8.210 nan 0.000 0.440 176 R N -0.022 120.489 120.500 0.017 0.000 2.221 176 R HA 0.110 4.450 4.340 0.001 0.000 0.195 176 R C 1.374 177.680 176.300 0.011 0.000 0.956 176 R CA 0.440 56.547 56.100 0.010 0.000 1.064 176 R CB 0.136 30.437 30.300 0.001 0.000 1.049 176 R HN 0.406 nan 8.270 nan 0.000 0.534 177 E N 0.734 120.942 120.200 0.013 0.000 2.473 177 E HA 0.066 4.417 4.350 0.001 0.000 0.204 177 E C -0.022 176.588 176.600 0.017 0.000 0.994 177 E CA -0.260 56.147 56.400 0.012 0.000 0.945 177 E CB 0.428 30.132 29.700 0.007 0.000 0.990 177 E HN -0.078 nan 8.360 nan 0.000 0.493 178 L N 2.792 124.032 121.223 0.028 0.000 2.367 178 L HA 0.100 4.441 4.340 0.001 0.000 0.275 178 L C -0.145 176.733 176.870 0.013 0.000 1.129 178 L CA -0.191 54.666 54.840 0.028 0.000 0.839 178 L CB 0.594 42.685 42.059 0.053 0.000 1.133 178 L HN -0.176 nan 8.230 nan 0.000 0.453 179 D N 3.926 124.329 120.400 0.006 0.000 2.450 179 D HA -0.103 4.538 4.640 0.001 0.000 0.247 179 D C 1.280 177.575 176.300 -0.008 0.000 1.162 179 D CA 0.464 54.464 54.000 -0.000 0.000 0.879 179 D CB 0.543 41.343 40.800 -0.001 0.000 1.163 179 D HN 0.687 nan 8.370 nan 0.000 0.472 180 I N 3.439 124.003 120.570 -0.010 0.000 2.567 180 I HA -0.255 3.915 4.170 0.001 0.000 0.257 180 I C 1.865 177.969 176.117 -0.021 0.000 1.184 180 I CA 1.040 62.328 61.300 -0.020 0.000 1.451 180 I CB 0.109 38.100 38.000 -0.014 0.000 1.089 180 I HN 0.548 nan 8.210 nan 0.000 0.441 181 A N -0.149 122.662 122.820 -0.014 0.000 2.015 181 A HA -0.223 4.098 4.320 0.001 0.000 0.219 181 A C 1.580 179.152 177.584 -0.020 0.000 1.163 181 A CA 1.880 53.909 52.037 -0.013 0.000 0.646 181 A CB -0.545 18.450 19.000 -0.008 0.000 0.806 181 A HN 0.471 nan 8.150 nan 0.000 0.448 182 D N -0.879 119.506 120.400 -0.025 0.000 2.349 182 D HA 0.180 4.821 4.640 0.001 0.000 0.224 182 D C -0.038 176.225 176.300 -0.062 0.000 1.029 182 D CA 0.081 54.062 54.000 -0.033 0.000 0.879 182 D CB 0.216 41.003 40.800 -0.022 0.000 0.906 182 D HN 0.161 nan 8.370 nan 0.000 0.528 183 V N 2.125 121.996 119.914 -0.072 0.000 2.530 183 V HA 0.162 4.283 4.120 0.001 0.000 0.282 183 V C -1.942 174.108 176.094 -0.074 0.000 1.048 183 V CA -1.726 60.502 62.300 -0.120 0.000 0.997 183 V CB 1.104 32.850 31.823 -0.128 0.000 0.987 183 V HN -0.037 nan 8.190 nan 0.000 0.477 184 P HA 0.168 nan 4.420 nan 0.000 0.264 184 P C 0.911 178.204 177.300 -0.012 0.000 1.183 184 P CA 1.443 64.501 63.100 -0.069 0.000 0.763 184 P CB 0.480 32.109 31.700 -0.119 0.000 0.807 185 G N 2.524 111.296 108.800 -0.048 0.000 2.175 185 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 185 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 185 G C 0.012 174.892 174.900 -0.032 0.000 0.982 185 G CA -0.488 44.565 45.100 -0.079 0.000 0.641 185 G HN 0.474 nan 8.290 nan 0.000 0.527 186 I N 2.494 123.062 120.570 -0.004 0.000 2.388 186 I HA 0.508 4.679 4.170 0.001 0.000 0.281 186 I C 1.253 177.363 176.117 -0.011 0.000 1.046 186 I CA -0.572 60.730 61.300 0.002 0.000 1.187 186 I CB 0.126 38.134 38.000 0.014 0.000 1.351 186 I HN 0.148 nan 8.210 nan 0.000 0.472 187 G N 4.305 113.096 108.800 -0.015 0.000 2.535 187 G HA2 0.146 4.107 3.960 0.001 0.000 0.282 187 G HA3 0.146 4.107 3.960 0.001 0.000 0.282 187 G C 0.826 175.720 174.900 -0.011 0.000 1.350 187 G CA -0.290 44.802 45.100 -0.014 0.000 1.039 187 G HN 0.492 nan 8.290 nan 0.000 0.509 188 N N -0.522 118.173 118.700 -0.009 0.000 2.104 188 N HA -0.131 4.610 4.740 0.001 0.000 0.190 188 N C 2.209 177.714 175.510 -0.008 0.000 1.024 188 N CA 0.671 53.717 53.050 -0.007 0.000 0.853 188 N CB -0.157 38.327 38.487 -0.006 0.000 1.008 188 N HN 0.328 nan 8.380 nan 0.000 0.424 189 I N 0.878 121.442 120.570 -0.010 0.000 2.142 189 I HA -0.199 3.972 4.170 0.001 0.000 0.240 189 I C 1.899 178.009 176.117 -0.011 0.000 1.078 189 I CA 1.410 62.703 61.300 -0.011 0.000 1.343 189 I CB -1.658 36.333 38.000 -0.014 0.000 1.046 189 I HN 0.142 nan 8.210 nan 0.000 0.405 190 T N 1.408 115.955 114.554 -0.011 0.000 2.821 190 T HA -0.058 4.293 4.350 0.001 0.000 0.267 190 T C 2.071 176.768 174.700 -0.005 0.000 1.046 190 T CA 1.359 63.455 62.100 -0.008 0.000 1.139 190 T CB -0.350 68.516 68.868 -0.004 0.000 0.871 190 T HN 0.441 nan 8.240 nan 0.000 0.454 191 A N 1.776 124.593 122.820 -0.005 0.000 1.940 191 A HA -0.157 4.164 4.320 0.001 0.000 0.219 191 A C 2.333 179.914 177.584 -0.005 0.000 1.176 191 A CA 1.346 53.380 52.037 -0.004 0.000 0.631 191 A CB -0.363 18.634 19.000 -0.005 0.000 0.814 191 A HN 0.291 nan 8.150 nan 0.000 0.446 192 E N 0.114 120.310 120.200 -0.006 0.000 2.107 192 E HA -0.105 4.246 4.350 0.001 0.000 0.191 192 E C 1.945 178.540 176.600 -0.008 0.000 0.982 192 E CA 1.094 57.490 56.400 -0.007 0.000 0.809 192 E CB -0.291 29.405 29.700 -0.007 0.000 0.756 192 E HN 0.682 nan 8.360 nan 0.000 0.459 193 K N 0.408 120.802 120.400 -0.010 0.000 2.148 193 K HA -0.035 4.286 4.320 0.001 0.000 0.204 193 K C 2.309 178.902 176.600 -0.012 0.000 1.050 193 K CA 0.699 56.979 56.287 -0.012 0.000 0.942 193 K CB -0.080 32.411 32.500 -0.015 0.000 0.724 193 K HN 0.077 nan 8.250 nan 0.000 0.446 194 L N 0.674 121.892 121.223 -0.008 0.000 2.072 194 L HA -0.144 4.197 4.340 0.001 0.000 0.205 194 L C 2.223 179.090 176.870 -0.005 0.000 1.079 194 L CA 0.963 55.799 54.840 -0.006 0.000 0.752 194 L CB -0.256 41.802 42.059 -0.002 0.000 0.906 194 L HN -0.038 nan 8.230 nan 0.000 0.436 195 K N 0.830 121.227 120.400 -0.005 0.000 2.074 195 K HA -0.186 4.135 4.320 0.001 0.000 0.209 195 K C 1.841 178.438 176.600 -0.005 0.000 1.048 195 K CA 1.480 57.764 56.287 -0.004 0.000 0.926 195 K CB -0.164 32.333 32.500 -0.004 0.000 0.713 195 K HN 0.176 nan 8.250 nan 0.000 0.444 196 K N -0.021 120.375 120.400 -0.007 0.000 2.555 196 K HA 0.030 4.351 4.320 0.001 0.000 0.193 196 K C 1.018 177.613 176.600 -0.008 0.000 1.032 196 K CA 0.485 56.767 56.287 -0.008 0.000 1.004 196 K CB 0.151 32.645 32.500 -0.009 0.000 0.804 196 K HN 0.120 nan 8.250 nan 0.000 0.496 197 L N -1.116 120.102 121.223 -0.008 0.000 2.693 197 L HA 0.184 4.525 4.340 0.001 0.000 0.235 197 L C 1.209 178.077 176.870 -0.004 0.000 1.127 197 L CA 0.157 54.992 54.840 -0.008 0.000 0.914 197 L CB 0.643 42.696 42.059 -0.011 0.000 1.193 197 L HN 0.409 nan 8.230 nan 0.000 0.502 198 G N 0.706 109.504 108.800 -0.003 0.000 2.279 198 G HA2 -0.252 3.709 3.960 0.001 0.000 0.223 198 G HA3 -0.252 3.709 3.960 0.001 0.000 0.223 198 G C 0.392 175.292 174.900 0.000 0.000 1.015 198 G CA -0.348 44.752 45.100 -0.001 0.000 0.621 198 G HN 0.169 nan 8.290 nan 0.000 0.506 199 I N 2.425 122.995 120.570 0.000 0.000 2.671 199 I HA 0.098 4.269 4.170 0.001 0.000 0.285 199 I C 0.896 177.012 176.117 -0.000 0.000 1.148 199 I CA 0.383 61.684 61.300 0.001 0.000 1.386 199 I CB 0.267 38.268 38.000 0.002 0.000 1.406 199 I HN 0.187 nan 8.210 nan 0.000 0.540 200 N N 5.277 123.978 118.700 0.001 0.000 2.168 200 N HA 0.145 4.886 4.740 0.001 0.000 0.216 200 N C -0.093 175.417 175.510 0.000 0.000 1.259 200 N CA 0.097 53.147 53.050 -0.000 0.000 0.902 200 N CB 1.045 39.532 38.487 0.001 0.000 1.079 200 N HN 0.481 nan 8.380 nan 0.000 0.507 201 K N 0.407 120.808 120.400 0.002 0.000 2.482 201 K HA 0.375 4.696 4.320 0.001 0.000 0.257 201 K C 1.078 177.679 176.600 0.003 0.000 0.969 201 K CA -0.647 55.642 56.287 0.004 0.000 0.842 201 K CB 1.707 34.211 32.500 0.007 0.000 1.359 201 K HN -0.193 nan 8.250 nan 0.000 0.441 202 L N 0.836 122.062 121.223 0.004 0.000 2.012 202 L HA -0.201 4.140 4.340 0.001 0.000 0.210 202 L C 2.341 179.216 176.870 0.008 0.000 1.073 202 L CA 1.265 56.104 54.840 -0.000 0.000 0.748 202 L CB -0.303 41.763 42.059 0.011 0.000 0.891 202 L HN 0.477 nan 8.230 nan 0.000 0.431 203 V N 0.288 120.210 119.914 0.014 0.000 2.380 203 V HA -0.351 3.770 4.120 0.001 0.000 0.251 203 V C 1.964 178.066 176.094 0.012 0.000 1.063 203 V CA 2.359 64.667 62.300 0.013 0.000 1.055 203 V CB -0.446 31.383 31.823 0.010 0.000 0.657 203 V HN 0.518 nan 8.190 nan 0.000 0.455 204 D N 0.064 120.470 120.400 0.010 0.000 2.265 204 D HA -0.149 4.492 4.640 0.001 0.000 0.208 204 D C 2.223 178.532 176.300 0.016 0.000 0.977 204 D CA 1.830 55.837 54.000 0.011 0.000 0.871 204 D CB -0.406 40.398 40.800 0.007 0.000 0.925 204 D HN 0.765 nan 8.370 nan 0.000 0.485 205 T N -1.395 113.170 114.554 0.018 0.000 3.007 205 T HA -0.047 4.304 4.350 0.001 0.000 0.270 205 T C 2.024 176.750 174.700 0.044 0.000 1.107 205 T CA 0.402 62.519 62.100 0.030 0.000 1.118 205 T CB -0.325 68.561 68.868 0.030 0.000 0.889 205 T HN 0.174 nan 8.240 nan 0.000 0.506 206 L N 0.675 121.918 121.223 0.035 0.000 2.558 206 L HA 0.231 4.572 4.340 0.001 0.000 0.225 206 L C 2.159 179.050 176.870 0.034 0.000 1.128 206 L CA 0.212 55.075 54.840 0.038 0.000 0.868 206 L CB -0.145 41.930 42.059 0.026 0.000 1.006 206 L HN 0.245 nan 8.230 nan 0.000 0.454 207 S N -0.245 115.472 115.700 0.028 0.000 2.575 207 S HA 0.254 4.725 4.470 0.001 0.000 0.215 207 S C 0.683 175.299 174.600 0.027 0.000 0.966 207 S CA 0.038 58.252 58.200 0.023 0.000 0.911 207 S CB 0.294 63.504 63.200 0.016 0.000 0.780 207 S HN 0.050 nan 8.310 nan 0.000 0.514 208 I N 1.992 122.583 120.570 0.035 0.000 2.525 208 I HA 0.352 4.523 4.170 0.001 0.000 0.301 208 I C 0.382 176.532 176.117 0.056 0.000 0.992 208 I CA -1.200 60.120 61.300 0.034 0.000 1.162 208 I CB 0.772 38.786 38.000 0.023 0.000 1.332 208 I HN -0.017 nan 8.210 nan 0.000 0.458 209 E N 3.167 123.394 120.200 0.045 0.000 2.376 209 E HA -0.049 4.302 4.350 0.001 0.000 0.266 209 E C 0.610 177.265 176.600 0.091 0.000 1.009 209 E CA 0.035 56.476 56.400 0.070 0.000 0.902 209 E CB 0.735 30.460 29.700 0.041 0.000 0.972 209 E HN 0.470 nan 8.360 nan 0.000 0.439 210 F N 4.152 124.106 119.950 0.006 0.000 2.065 210 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 210 F C 1.323 177.128 175.800 0.008 0.000 1.112 210 F CA 2.103 60.108 58.000 0.008 0.000 1.212 210 F CB 0.014 39.019 39.000 0.009 0.000 0.975 210 F HN 0.446 nan 8.300 nan 0.000 0.476 211 D N -0.236 120.113 120.400 -0.085 0.000 2.311 211 D HA -0.171 4.470 4.640 0.001 0.000 0.212 211 D C 2.126 178.314 176.300 -0.187 0.000 0.972 211 D CA 1.070 54.960 54.000 -0.183 0.000 0.887 211 D CB -0.171 40.622 40.800 -0.012 0.000 0.915 211 D HN 0.366 nan 8.370 nan 0.000 0.497 212 K N -0.103 120.216 120.400 -0.135 0.000 2.067 212 K HA -0.029 4.292 4.320 0.001 0.000 0.203 212 K C 1.875 178.392 176.600 -0.138 0.000 1.048 212 K CA 0.194 56.420 56.287 -0.101 0.000 0.954 212 K CB -0.038 32.433 32.500 -0.049 0.000 0.737 212 K HN 0.018 nan 8.250 nan 0.000 0.444 213 L N 2.417 123.540 121.223 -0.166 0.000 2.042 213 L HA -0.176 4.165 4.340 0.001 0.000 0.210 213 L C 2.286 179.016 176.870 -0.233 0.000 1.076 213 L CA 1.883 56.628 54.840 -0.158 0.000 0.749 213 L CB -0.551 41.440 42.059 -0.113 0.000 0.893 213 L HN 0.145 nan 8.230 nan 0.000 0.432 214 K N -0.904 119.230 120.400 -0.443 0.000 2.032 214 K HA -0.153 4.167 4.320 0.001 0.000 0.209 214 K C 1.987 178.456 176.600 -0.219 0.000 1.048 214 K CA 1.570 57.602 56.287 -0.426 0.000 0.927 214 K CB -0.718 31.373 32.500 -0.682 0.000 0.712 214 K HN 0.461 nan 8.250 nan 0.000 0.441 215 G N 1.043 109.731 108.800 -0.186 0.000 2.432 215 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 215 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 215 G C 1.375 176.224 174.900 -0.084 0.000 1.135 215 G CA 1.013 46.047 45.100 -0.110 0.000 0.767 215 G HN 0.343 nan 8.290 nan 0.000 0.550 216 M N 0.611 120.158 119.600 -0.088 0.000 2.160 216 M HA 0.225 4.706 4.480 0.001 0.000 0.264 216 M C 2.127 178.396 176.300 -0.052 0.000 1.073 216 M CA 1.357 56.620 55.300 -0.061 0.000 1.142 216 M CB -0.041 32.527 32.600 -0.054 0.000 1.358 216 M HN 0.352 nan 8.290 nan 0.000 0.422 217 I N -3.235 117.299 120.570 -0.060 0.000 4.154 217 I HA 0.569 4.740 4.170 0.001 0.000 0.334 217 I C 0.470 176.563 176.117 -0.040 0.000 1.371 217 I CA -0.033 61.243 61.300 -0.040 0.000 1.110 217 I CB -0.104 37.884 38.000 -0.021 0.000 1.085 217 I HN 0.321 nan 8.210 nan 0.000 0.398 218 G N 2.360 111.122 108.800 -0.062 0.000 2.712 218 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 218 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 218 G C 0.088 174.961 174.900 -0.045 0.000 1.181 218 G CA 0.103 45.174 45.100 -0.049 0.000 0.762 218 G HN 0.492 nan 8.290 nan 0.000 0.641 219 E N 0.652 120.839 120.200 -0.021 0.000 2.077 219 E HA -0.050 4.301 4.350 0.001 0.000 0.193 219 E C 2.705 179.386 176.600 0.135 0.000 0.989 219 E CA 2.116 58.550 56.400 0.057 0.000 0.800 219 E CB -0.196 29.567 29.700 0.105 0.000 0.746 219 E HN 1.172 nan 8.360 nan 0.000 0.452 220 A N 1.115 123.985 122.820 0.083 0.000 1.877 220 A HA -0.196 4.125 4.320 0.001 0.000 0.216 220 A C 2.151 179.803 177.584 0.113 0.000 1.186 220 A CA 1.900 53.987 52.037 0.085 0.000 0.620 220 A CB -0.466 18.550 19.000 0.026 0.000 0.822 220 A HN 0.176 nan 8.150 nan 0.000 0.443 221 K N -0.097 120.349 120.400 0.077 0.000 2.148 221 K HA 0.086 4.406 4.320 0.001 0.000 0.204 221 K C 1.953 178.665 176.600 0.187 0.000 1.050 221 K CA 1.338 57.694 56.287 0.115 0.000 0.942 221 K CB -0.396 32.133 32.500 0.047 0.000 0.724 221 K HN 0.345 nan 8.250 nan 0.000 0.446 222 A N 0.950 123.856 122.820 0.142 0.000 1.855 222 A HA -0.154 4.167 4.320 0.001 0.000 0.215 222 A C 1.895 179.658 177.584 0.299 0.000 1.191 222 A CA 1.715 53.855 52.037 0.171 0.000 0.613 222 A CB -0.429 18.593 19.000 0.037 0.000 0.829 222 A HN 0.305 nan 8.150 nan 0.000 0.442 223 K N -1.631 118.982 120.400 0.353 0.000 2.103 223 K HA -0.186 4.134 4.320 0.001 0.000 0.207 223 K C 1.952 178.689 176.600 0.228 0.000 1.048 223 K CA 1.723 58.169 56.287 0.265 0.000 0.930 223 K CB -0.400 32.221 32.500 0.200 0.000 0.716 223 K HN 0.629 nan 8.250 nan 0.000 0.444 224 Y N 1.813 122.182 120.300 0.115 0.000 2.089 224 Y HA -0.214 4.337 4.550 0.003 0.000 0.282 224 Y C 1.791 177.740 175.900 0.082 0.000 1.139 224 Y CA 1.446 59.613 58.100 0.112 0.000 1.123 224 Y CB -0.420 38.081 38.460 0.068 0.000 0.980 224 Y HN -0.089 nan 8.280 nan 0.000 0.493 225 L N -0.313 120.901 121.223 -0.015 0.000 2.046 225 L HA -0.241 4.100 4.340 0.001 0.000 0.208 225 L C 2.523 179.348 176.870 -0.075 0.000 1.077 225 L CA 1.552 56.299 54.840 -0.155 0.000 0.747 225 L CB -0.629 41.424 42.059 -0.010 0.000 0.896 225 L HN 0.324 nan 8.230 nan 0.000 0.432 226 I N -0.145 120.444 120.570 0.031 0.000 2.142 226 I HA -0.317 3.853 4.170 0.001 0.000 0.240 226 I C 2.832 178.964 176.117 0.025 0.000 1.078 226 I CA 1.729 63.057 61.300 0.047 0.000 1.343 226 I CB -0.337 37.719 38.000 0.094 0.000 1.046 226 I HN 0.358 nan 8.210 nan 0.000 0.405 227 S N 1.173 116.896 115.700 0.038 0.000 2.383 227 S HA -0.165 4.306 4.470 0.001 0.000 0.229 227 S C 1.990 176.634 174.600 0.073 0.000 1.030 227 S CA 1.047 59.284 58.200 0.061 0.000 1.002 227 S CB -0.883 62.382 63.200 0.107 0.000 0.829 227 S HN 0.398 nan 8.310 nan 0.000 0.467 228 L N 1.245 122.464 121.223 -0.007 0.000 2.027 228 L HA 0.015 4.355 4.340 0.001 0.000 0.206 228 L C 3.198 180.109 176.870 0.069 0.000 1.074 228 L CA 1.199 56.036 54.840 -0.005 0.000 0.745 228 L CB -0.801 41.083 42.059 -0.291 0.000 0.898 228 L HN 0.474 nan 8.230 nan 0.000 0.433 229 A N -0.105 122.725 122.820 0.017 0.000 2.019 229 A HA -0.166 4.155 4.320 0.001 0.000 0.219 229 A C 2.219 179.823 177.584 0.033 0.000 1.164 229 A CA 1.262 53.318 52.037 0.032 0.000 0.644 229 A CB -0.410 18.599 19.000 0.015 0.000 0.805 229 A HN 0.338 nan 8.150 nan 0.000 0.449 230 R N -1.093 119.427 120.500 0.033 0.000 2.310 230 R HA 0.045 4.386 4.340 0.001 0.000 0.202 230 R C 0.060 176.378 176.300 0.030 0.000 0.933 230 R CA 0.522 56.637 56.100 0.024 0.000 1.054 230 R CB 0.042 30.352 30.300 0.017 0.000 0.985 230 R HN 0.423 nan 8.270 nan 0.000 0.489 231 D N 0.896 121.328 120.400 0.053 0.000 2.870 231 D HA -0.188 4.453 4.640 0.001 0.000 0.228 231 D C -0.241 176.100 176.300 0.068 0.000 1.147 231 D CA 1.096 55.129 54.000 0.055 0.000 0.757 231 D CB -0.916 39.886 40.800 0.003 0.000 1.091 231 D HN 0.492 nan 8.370 nan 0.000 0.429 232 E N -1.128 119.123 120.200 0.085 0.000 2.562 232 E HA 0.055 4.406 4.350 0.001 0.000 0.214 232 E C 0.166 176.817 176.600 0.086 0.000 0.979 232 E CA -0.529 55.910 56.400 0.064 0.000 1.002 232 E CB 0.481 30.198 29.700 0.028 0.000 1.048 232 E HN 0.486 nan 8.360 nan 0.000 0.488 233 Y N 1.902 122.217 120.300 0.025 0.000 2.620 233 Y HA 0.024 4.574 4.550 0.000 0.000 0.330 233 Y C 0.235 176.157 175.900 0.036 0.000 1.186 233 Y CA 0.461 58.574 58.100 0.021 0.000 1.467 233 Y CB 0.357 38.816 38.460 -0.001 0.000 1.262 233 Y HN -0.115 nan 8.280 nan 0.000 0.550 234 N N 3.468 121.844 118.700 -0.540 0.000 2.581 234 N HA 0.043 4.784 4.740 0.001 0.000 0.274 234 N C -1.851 173.419 175.510 -0.400 0.000 1.629 234 N CA -0.227 52.636 53.050 -0.311 0.000 0.884 234 N CB 0.092 38.506 38.487 -0.122 0.000 1.423 234 N HN 0.527 nan 8.380 nan 0.000 0.507 235 E N 1.580 121.348 120.200 -0.720 0.000 2.344 235 E HA 0.196 4.546 4.350 0.001 0.000 0.270 235 E C -2.061 174.428 176.600 -0.184 0.000 1.021 235 E CA -1.287 54.869 56.400 -0.407 0.000 0.887 235 E CB 0.458 29.920 29.700 -0.396 0.000 0.997 235 E HN 0.417 nan 8.360 nan 0.000 0.429 236 P HA 0.129 nan 4.420 nan 0.000 0.272 236 P C -0.200 177.071 177.300 -0.048 0.000 1.230 236 P CA -0.429 62.635 63.100 -0.060 0.000 0.788 236 P CB 0.681 32.354 31.700 -0.045 0.000 0.949 237 I N 2.509 123.071 120.570 -0.012 0.000 2.337 237 I HA 0.333 4.504 4.170 0.001 0.000 0.291 237 I C 0.800 176.930 176.117 0.021 0.000 1.046 237 I CA 0.293 61.598 61.300 0.008 0.000 1.324 237 I CB -0.281 37.760 38.000 0.069 0.000 1.409 237 I HN 0.321 nan 8.210 nan 0.000 0.494 238 R N 3.916 124.426 120.500 0.016 0.000 2.522 238 R HA 0.382 4.723 4.340 0.001 0.000 0.273 238 R C -1.312 175.010 176.300 0.036 0.000 1.133 238 R CA -0.571 55.545 56.100 0.026 0.000 0.969 238 R CB 1.008 31.314 30.300 0.010 0.000 1.235 238 R HN 0.520 nan 8.270 nan 0.000 0.433 239 T N 5.075 119.659 114.554 0.051 0.000 2.799 239 T HA 0.290 4.641 4.350 0.001 0.000 0.296 239 T C 0.410 175.136 174.700 0.043 0.000 0.947 239 T CA -0.102 62.032 62.100 0.058 0.000 1.141 239 T CB 0.082 68.987 68.868 0.062 0.000 0.891 239 T HN 0.357 nan 8.240 nan 0.000 0.533 240 R N 1.663 122.187 120.500 0.040 0.000 2.827 240 R HA 0.303 4.644 4.340 0.001 0.000 0.269 240 R C -0.147 176.178 176.300 0.041 0.000 1.048 240 R CA -0.350 55.769 56.100 0.031 0.000 1.173 240 R CB 0.285 30.599 30.300 0.024 0.000 1.070 240 R HN 0.380 nan 8.270 nan 0.000 0.498 241 V N 1.920 121.858 119.914 0.040 0.000 2.427 241 V HA 0.250 4.371 4.120 0.001 0.000 0.286 241 V C 0.416 176.554 176.094 0.073 0.000 1.034 241 V CA -0.757 61.577 62.300 0.057 0.000 0.893 241 V CB 1.398 33.252 31.823 0.053 0.000 0.982 241 V HN 0.585 nan 8.190 nan 0.000 0.452 242 R N 2.752 123.315 120.500 0.105 0.000 2.507 242 R HA 0.053 4.394 4.340 0.001 0.000 0.341 242 R C 0.921 177.348 176.300 0.213 0.000 0.960 242 R CA 0.345 56.536 56.100 0.153 0.000 1.032 242 R CB 0.014 30.413 30.300 0.165 0.000 0.933 242 R HN 0.623 nan 8.270 nan 0.000 0.418 243 K N 0.483 120.942 120.400 0.099 0.000 2.284 243 K HA 0.054 4.375 4.320 0.001 0.000 0.198 243 K C 0.045 176.502 176.600 -0.239 0.000 1.048 243 K CA 0.626 56.875 56.287 -0.064 0.000 0.987 243 K CB 0.543 32.995 32.500 -0.080 0.000 0.800 243 K HN 0.642 nan 8.250 nan 0.000 0.486 244 S N -0.698 115.019 115.700 0.030 0.000 2.596 244 S HA 0.607 5.078 4.470 0.001 0.000 0.270 244 S C -0.978 173.813 174.600 0.319 0.000 1.155 244 S CA -1.062 57.201 58.200 0.104 0.000 0.827 244 S CB 1.603 64.795 63.200 -0.012 0.000 1.130 244 S HN -0.003 nan 8.310 nan 0.000 0.467 245 I N 0.580 121.380 120.570 0.383 0.000 2.656 245 I HA 0.766 4.936 4.170 0.001 0.000 0.292 245 I C 0.204 176.486 176.117 0.275 0.000 1.144 245 I CA -0.396 61.074 61.300 0.284 0.000 1.038 245 I CB 2.250 40.391 38.000 0.235 0.000 1.244 245 I HN 1.152 nan 8.210 nan 0.000 0.420 246 G N 3.766 112.684 108.800 0.197 0.000 2.434 246 G HA2 0.709 4.670 3.960 0.001 0.000 0.297 246 G HA3 0.709 4.670 3.960 0.001 0.000 0.297 246 G C -2.130 172.853 174.900 0.138 0.000 1.360 246 G CA -0.692 44.517 45.100 0.182 0.000 0.804 246 G HN 0.595 nan 8.290 nan 0.000 0.490 247 R N -1.200 119.373 120.500 0.122 0.000 2.680 247 R HA 0.781 5.122 4.340 0.001 0.000 0.269 247 R C -1.816 174.530 176.300 0.077 0.000 1.026 247 R CA -0.679 55.483 56.100 0.104 0.000 0.889 247 R CB 1.488 31.863 30.300 0.125 0.000 1.241 247 R HN 0.575 nan 8.270 nan 0.000 0.463 248 I N 3.732 124.339 120.570 0.063 0.000 2.619 248 I HA 0.525 4.696 4.170 0.001 0.000 0.292 248 I C -0.724 175.420 176.117 0.045 0.000 1.100 248 I CA -1.267 60.058 61.300 0.042 0.000 1.043 248 I CB 2.290 40.303 38.000 0.021 0.000 1.239 248 I HN 0.523 nan 8.210 nan 0.000 0.420 249 V N 0.900 120.838 119.914 0.040 0.000 2.823 249 V HA 0.610 4.731 4.120 0.001 0.000 0.312 249 V C -0.150 175.926 176.094 -0.030 0.000 1.072 249 V CA -0.463 61.864 62.300 0.046 0.000 0.937 249 V CB 1.631 33.530 31.823 0.127 0.000 1.013 249 V HN 0.695 nan 8.190 nan 0.000 0.430 250 T N 6.003 120.536 114.554 -0.036 0.000 2.832 250 T HA 0.506 4.857 4.350 0.001 0.000 0.296 250 T C 0.106 174.684 174.700 -0.203 0.000 0.968 250 T CA -0.098 61.940 62.100 -0.104 0.000 1.107 250 T CB 0.579 69.413 68.868 -0.057 0.000 0.916 250 T HN 0.702 nan 8.240 nan 0.000 0.517 251 M N 2.850 122.198 119.600 -0.419 0.000 2.255 251 M HA 0.282 4.763 4.480 0.001 0.000 0.336 251 M C 1.337 177.504 176.300 -0.222 0.000 1.135 251 M CA -0.858 53.991 55.300 -0.751 0.000 1.145 251 M CB 0.780 32.761 32.600 -1.032 0.000 1.473 251 M HN 0.342 nan 8.290 nan 0.000 0.462 252 K N 1.306 121.705 120.400 -0.001 0.000 2.218 252 K HA -0.125 4.196 4.320 0.001 0.000 0.205 252 K C 0.151 176.776 176.600 0.042 0.000 1.046 252 K CA 1.311 57.645 56.287 0.077 0.000 0.933 252 K CB -0.274 32.321 32.500 0.158 0.000 0.728 252 K HN 0.708 nan 8.250 nan 0.000 0.454 253 R N -1.167 119.333 120.500 -0.000 0.000 2.663 253 R HA 0.343 4.684 4.340 0.001 0.000 0.267 253 R C -1.259 175.018 176.300 -0.039 0.000 1.038 253 R CA -0.910 55.193 56.100 0.006 0.000 0.886 253 R CB 0.587 30.910 30.300 0.038 0.000 1.249 253 R HN -0.278 nan 8.270 nan 0.000 0.463 254 N N 0.777 119.461 118.700 -0.027 0.000 2.441 254 N HA 0.161 4.902 4.740 0.001 0.000 0.251 254 N C -0.718 174.774 175.510 -0.030 0.000 1.242 254 N CA 0.260 53.286 53.050 -0.041 0.000 0.898 254 N CB 1.357 39.831 38.487 -0.022 0.000 1.100 254 N HN 0.625 nan 8.380 nan 0.000 0.443 255 S N -0.082 115.595 115.700 -0.039 0.000 2.656 255 S HA 0.601 5.071 4.470 0.001 0.000 0.273 255 S C -0.031 174.557 174.600 -0.020 0.000 1.168 255 S CA -0.765 57.424 58.200 -0.019 0.000 0.817 255 S CB 1.419 64.614 63.200 -0.008 0.000 1.146 255 S HN 0.742 nan 8.310 nan 0.000 0.475 256 R N 1.231 121.726 120.500 -0.009 0.000 2.526 256 R HA 0.279 4.620 4.340 0.001 0.000 0.346 256 R C -0.545 175.753 176.300 -0.003 0.000 0.926 256 R CA -0.183 55.912 56.100 -0.008 0.000 1.147 256 R CB -0.078 30.219 30.300 -0.006 0.000 1.629 256 R HN 0.599 nan 8.270 nan 0.000 0.516 257 N N 1.621 120.322 118.700 0.003 0.000 2.422 257 N HA 0.010 4.751 4.740 0.001 0.000 0.266 257 N C 0.813 176.326 175.510 0.005 0.000 1.007 257 N CA -0.151 52.904 53.050 0.008 0.000 0.941 257 N CB 1.365 39.861 38.487 0.015 0.000 1.115 257 N HN 0.112 nan 8.380 nan 0.000 0.492 258 L N 4.587 125.811 121.223 0.001 0.000 1.978 258 L HA -0.190 4.151 4.340 0.001 0.000 0.218 258 L C 1.968 178.829 176.870 -0.015 0.000 1.075 258 L CA 1.955 56.791 54.840 -0.008 0.000 0.767 258 L CB -0.464 41.597 42.059 0.004 0.000 0.890 258 L HN 0.625 nan 8.230 nan 0.000 0.434 259 E N -0.515 119.687 120.200 0.003 0.000 2.265 259 E HA -0.245 4.106 4.350 0.001 0.000 0.196 259 E C 2.103 178.706 176.600 0.005 0.000 0.996 259 E CA 1.154 57.557 56.400 0.006 0.000 0.832 259 E CB -0.088 29.626 29.700 0.023 0.000 0.756 259 E HN 0.705 nan 8.360 nan 0.000 0.491 260 E N 0.145 120.359 120.200 0.023 0.000 2.170 260 E HA -0.042 4.309 4.350 0.001 0.000 0.191 260 E C 2.009 178.680 176.600 0.119 0.000 0.981 260 E CA 0.298 56.735 56.400 0.061 0.000 0.830 260 E CB 0.150 29.889 29.700 0.064 0.000 0.775 260 E HN 0.188 nan 8.360 nan 0.000 0.470 261 I N 0.540 121.150 120.570 0.066 0.000 2.480 261 I HA -0.158 4.013 4.170 0.001 0.000 0.251 261 I C 2.316 178.436 176.117 0.005 0.000 1.124 261 I CA 0.446 61.800 61.300 0.091 0.000 1.444 261 I CB -0.126 37.871 38.000 -0.004 0.000 1.098 261 I HN -0.016 nan 8.210 nan 0.000 0.428 262 K N 1.211 121.508 120.400 -0.172 0.000 2.032 262 K HA -0.215 4.106 4.320 0.001 0.000 0.218 262 K C -0.441 175.794 176.600 -0.609 0.000 1.054 262 K CA 2.261 58.227 56.287 -0.534 0.000 0.941 262 K CB -1.472 30.719 32.500 -0.514 0.000 0.720 262 K HN 0.287 nan 8.250 nan 0.000 0.449 263 P HA -0.208 nan 4.420 nan 0.000 0.217 263 P C 1.067 178.255 177.300 -0.186 0.000 1.148 263 P CA 1.716 64.705 63.100 -0.186 0.000 0.828 263 P CB -0.120 31.443 31.700 -0.228 0.000 0.783 264 Y N -0.493 119.746 120.300 -0.102 0.000 2.220 264 Y HA -0.071 4.480 4.550 0.002 0.000 0.291 264 Y C 2.678 178.537 175.900 -0.068 0.000 1.129 264 Y CA 0.615 58.682 58.100 -0.056 0.000 1.161 264 Y CB -1.353 37.075 38.460 -0.053 0.000 0.997 264 Y HN -0.156 nan 8.280 nan 0.000 0.522 265 L N -0.876 120.343 121.223 -0.006 0.000 2.017 265 L HA -0.206 4.135 4.340 0.001 0.000 0.208 265 L C 1.878 178.752 176.870 0.007 0.000 1.073 265 L CA 1.804 56.603 54.840 -0.069 0.000 0.745 265 L CB -0.898 41.028 42.059 -0.221 0.000 0.894 265 L HN 0.064 nan 8.230 nan 0.000 0.432 266 F N -0.088 119.817 119.950 -0.076 0.000 2.216 266 F HA -0.089 4.439 4.527 0.001 0.000 0.300 266 F C 2.765 178.543 175.800 -0.037 0.000 1.085 266 F CA 1.099 58.987 58.000 -0.187 0.000 1.326 266 F CB -1.050 37.895 39.000 -0.091 0.000 1.027 266 F HN 0.111 nan 8.300 nan 0.000 0.497 267 R N 0.095 120.712 120.500 0.195 0.000 2.081 267 R HA -0.106 4.235 4.340 0.001 0.000 0.235 267 R C 2.368 178.761 176.300 0.155 0.000 1.131 267 R CA 1.163 57.351 56.100 0.148 0.000 0.960 267 R CB -0.469 29.888 30.300 0.095 0.000 0.856 267 R HN 0.251 nan 8.270 nan 0.000 0.436 268 A N 0.971 123.882 122.820 0.152 0.000 1.902 268 A HA -0.155 4.166 4.320 0.001 0.000 0.217 268 A C 2.096 179.818 177.584 0.229 0.000 1.181 268 A CA 1.242 53.376 52.037 0.162 0.000 0.623 268 A CB -0.450 18.625 19.000 0.125 0.000 0.818 268 A HN 0.262 nan 8.150 nan 0.000 0.443 269 I N -0.417 120.296 120.570 0.239 0.000 2.179 269 I HA -0.217 3.954 4.170 0.001 0.000 0.242 269 I C 2.499 178.856 176.117 0.399 0.000 1.088 269 I CA 1.232 62.756 61.300 0.374 0.000 1.357 269 I CB -0.371 37.750 38.000 0.201 0.000 1.051 269 I HN 0.302 nan 8.210 nan 0.000 0.409 270 E N 0.945 121.311 120.200 0.276 0.000 2.058 270 E HA -0.251 4.100 4.350 0.001 0.000 0.194 270 E C 2.048 178.806 176.600 0.264 0.000 0.997 270 E CA 1.459 58.010 56.400 0.251 0.000 0.801 270 E CB -0.334 29.471 29.700 0.174 0.000 0.746 270 E HN 0.571 nan 8.360 nan 0.000 0.450 271 E N 0.544 120.878 120.200 0.224 0.000 2.077 271 E HA -0.104 4.246 4.350 0.001 0.000 0.193 271 E C 2.260 179.024 176.600 0.273 0.000 0.989 271 E CA 1.063 57.598 56.400 0.224 0.000 0.800 271 E CB -0.018 29.782 29.700 0.168 0.000 0.746 271 E HN 0.035 nan 8.360 nan 0.000 0.452 272 S N 0.163 116.038 115.700 0.291 0.000 2.356 272 S HA -0.169 4.302 4.470 0.001 0.000 0.223 272 S C 1.757 176.434 174.600 0.129 0.000 1.032 272 S CA 1.064 59.429 58.200 0.275 0.000 1.005 272 S CB -0.357 63.132 63.200 0.483 0.000 0.867 272 S HN 0.307 nan 8.310 nan 0.000 0.449 273 Y N -0.095 120.260 120.300 0.090 0.000 2.224 273 Y HA -0.179 4.372 4.550 0.002 0.000 0.289 273 Y C 2.303 178.230 175.900 0.046 0.000 1.146 273 Y CA 1.570 59.656 58.100 -0.024 0.000 1.182 273 Y CB -0.409 38.040 38.460 -0.018 0.000 0.983 273 Y HN 0.335 nan 8.280 nan 0.000 0.524 274 Y N 0.933 121.307 120.300 0.123 0.000 2.181 274 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 274 Y C 2.065 177.973 175.900 0.014 0.000 1.146 274 Y CA 1.604 59.742 58.100 0.064 0.000 1.164 274 Y CB -0.279 38.222 38.460 0.068 0.000 0.982 274 Y HN -0.063 nan 8.280 nan 0.000 0.515 275 K N -0.182 120.224 120.400 0.009 0.000 2.217 275 K HA -0.060 4.261 4.320 0.001 0.000 0.202 275 K C 1.975 178.480 176.600 -0.157 0.000 1.051 275 K CA 1.012 57.242 56.287 -0.095 0.000 0.952 275 K CB -0.173 32.346 32.500 0.031 0.000 0.736 275 K HN 0.359 nan 8.250 nan 0.000 0.453 276 L N 0.683 121.793 121.223 -0.189 0.000 2.191 276 L HA -0.205 4.136 4.340 0.001 0.000 0.212 276 L C 0.949 177.645 176.870 -0.290 0.000 1.103 276 L CA 0.719 55.378 54.840 -0.302 0.000 0.769 276 L CB -0.453 41.346 42.059 -0.433 0.000 0.908 276 L HN 0.289 nan 8.230 nan 0.000 0.438 277 D N -0.691 119.570 120.400 -0.231 0.000 4.100 277 D HA -0.274 4.366 4.640 0.001 0.000 0.138 277 D C 1.078 177.282 176.300 -0.160 0.000 0.819 277 D CA 1.927 55.809 54.000 -0.197 0.000 1.117 277 D CB -0.485 40.199 40.800 -0.193 0.000 0.537 277 D HN -0.040 nan 8.370 nan 0.000 0.539 278 K N 0.789 121.098 120.400 -0.151 0.000 2.444 278 K HA 0.142 4.463 4.320 0.001 0.000 0.193 278 K C 0.540 177.050 176.600 -0.151 0.000 1.024 278 K CA 0.185 56.401 56.287 -0.118 0.000 1.077 278 K CB 0.003 32.452 32.500 -0.086 0.000 0.833 278 K HN 0.304 nan 8.250 nan 0.000 0.517 279 R N 1.333 121.681 120.500 -0.252 0.000 2.491 279 R HA 0.181 4.522 4.340 0.001 0.000 0.283 279 R C -0.076 176.059 176.300 -0.275 0.000 1.072 279 R CA -0.021 55.867 56.100 -0.355 0.000 1.048 279 R CB 0.518 30.369 30.300 -0.749 0.000 0.983 279 R HN -0.105 nan 8.270 nan 0.000 0.450 280 I N 5.676 126.175 120.570 -0.118 0.000 2.382 280 I HA 0.293 4.464 4.170 0.001 0.000 0.285 280 I C -2.121 174.089 176.117 0.155 0.000 1.007 280 I CA -3.210 58.084 61.300 -0.011 0.000 1.142 280 I CB 1.212 39.231 38.000 0.032 0.000 1.289 280 I HN 0.395 nan 8.210 nan 0.000 0.453 281 P HA 0.364 nan 4.420 nan 0.000 0.284 281 P C -0.205 177.231 177.300 0.226 0.000 1.258 281 P CA -0.493 62.816 63.100 0.348 0.000 0.824 281 P CB 1.952 33.900 31.700 0.414 0.000 1.038 282 K N 0.387 120.910 120.400 0.204 0.000 2.360 282 K HA 0.377 4.698 4.320 0.001 0.000 0.196 282 K C 0.560 177.302 176.600 0.237 0.000 1.049 282 K CA 0.006 56.395 56.287 0.170 0.000 1.049 282 K CB 0.840 33.411 32.500 0.117 0.000 0.881 282 K HN 0.509 nan 8.250 nan 0.000 0.542 283 A N 1.449 124.410 122.820 0.235 0.000 2.401 283 A HA 0.702 5.023 4.320 0.001 0.000 0.310 283 A C -1.394 176.343 177.584 0.255 0.000 1.075 283 A CA -0.673 51.491 52.037 0.212 0.000 0.746 283 A CB 1.170 20.253 19.000 0.138 0.000 1.277 283 A HN 0.215 nan 8.150 nan 0.000 0.425 284 I N 0.964 121.600 120.570 0.110 0.000 2.619 284 I HA 0.654 4.825 4.170 0.001 0.000 0.292 284 I C -1.627 174.345 176.117 -0.242 0.000 1.100 284 I CA -0.545 60.723 61.300 -0.053 0.000 1.043 284 I CB 1.852 39.898 38.000 0.077 0.000 1.239 284 I HN 0.849 nan 8.210 nan 0.000 0.420 285 H N 4.922 123.869 119.070 -0.206 0.000 2.667 285 H HA 0.493 5.050 4.556 0.002 0.000 0.353 285 H C -1.058 174.181 175.328 -0.149 0.000 1.072 285 H CA -0.436 55.535 56.048 -0.129 0.000 1.214 285 H CB 2.287 31.988 29.762 -0.101 0.000 1.600 285 H HN 0.240 nan 8.280 nan 0.000 0.527 286 V N 4.443 124.359 119.914 0.004 0.000 2.407 286 V HA 0.293 4.414 4.120 0.001 0.000 0.278 286 V C -0.248 175.850 176.094 0.007 0.000 1.037 286 V CA -0.540 61.751 62.300 -0.016 0.000 0.900 286 V CB 1.276 33.090 31.823 -0.013 0.000 0.983 286 V HN 0.489 nan 8.190 nan 0.000 0.459 287 V N 4.213 124.123 119.914 -0.006 0.000 2.555 287 V HA 0.857 4.978 4.120 0.001 0.000 0.302 287 V C 0.200 176.284 176.094 -0.016 0.000 1.038 287 V CA -0.487 61.809 62.300 -0.007 0.000 0.887 287 V CB 1.770 33.585 31.823 -0.014 0.000 0.991 287 V HN 0.976 nan 8.190 nan 0.000 0.434 288 A N 4.065 126.875 122.820 -0.017 0.000 2.371 288 A HA 0.842 5.163 4.320 0.001 0.000 0.311 288 A C -0.972 176.597 177.584 -0.026 0.000 1.068 288 A CA -0.561 51.460 52.037 -0.026 0.000 0.744 288 A CB 1.815 20.799 19.000 -0.027 0.000 1.239 288 A HN 0.644 nan 8.150 nan 0.000 0.435 289 V N 3.338 123.232 119.914 -0.033 0.000 2.333 289 V HA 0.378 4.499 4.120 0.001 0.000 0.274 289 V C 0.883 176.957 176.094 -0.032 0.000 1.028 289 V CA -0.066 62.216 62.300 -0.029 0.000 0.851 289 V CB 0.842 32.647 31.823 -0.030 0.000 1.000 289 V HN 1.085 nan 8.190 nan 0.000 0.456 290 T N 1.212 115.751 114.554 -0.025 0.000 2.766 290 T HA 0.138 4.489 4.350 0.001 0.000 0.295 290 T C 1.274 175.961 174.700 -0.021 0.000 1.024 290 T CA 0.005 62.092 62.100 -0.023 0.000 1.018 290 T CB 0.655 69.513 68.868 -0.018 0.000 1.002 290 T HN 0.820 nan 8.240 nan 0.000 0.532 291 E N 0.701 120.890 120.200 -0.018 0.000 2.267 291 E HA -0.199 4.152 4.350 0.001 0.000 0.197 291 E C 0.704 177.300 176.600 -0.007 0.000 0.998 291 E CA 1.351 57.743 56.400 -0.013 0.000 0.830 291 E CB -0.371 29.323 29.700 -0.010 0.000 0.751 291 E HN 0.849 nan 8.360 nan 0.000 0.491 292 D N 1.260 121.655 120.400 -0.008 0.000 2.491 292 D HA 0.063 4.704 4.640 0.001 0.000 0.228 292 D C 0.836 177.132 176.300 -0.007 0.000 1.183 292 D CA -0.378 53.619 54.000 -0.006 0.000 0.827 292 D CB -0.041 40.755 40.800 -0.006 0.000 0.989 292 D HN 0.234 nan 8.370 nan 0.000 0.494 293 L N -0.629 120.589 121.223 -0.008 0.000 4.625 293 L HA -0.223 4.118 4.340 0.001 0.000 0.428 293 L C -0.001 176.863 176.870 -0.011 0.000 1.129 293 L CA 0.670 55.504 54.840 -0.009 0.000 0.978 293 L CB -1.380 40.676 42.059 -0.005 0.000 2.043 293 L HN 0.180 nan 8.230 nan 0.000 0.847 294 D N 0.845 121.238 120.400 -0.012 0.000 2.302 294 D HA 0.472 5.113 4.640 0.001 0.000 0.248 294 D C 0.087 176.378 176.300 -0.015 0.000 1.094 294 D CA -0.062 53.931 54.000 -0.013 0.000 0.897 294 D CB 0.816 41.609 40.800 -0.012 0.000 1.200 294 D HN 0.159 nan 8.370 nan 0.000 0.429 295 I N 3.677 124.238 120.570 -0.015 0.000 2.321 295 I HA 0.217 4.388 4.170 0.001 0.000 0.291 295 I C 0.008 176.116 176.117 -0.016 0.000 0.998 295 I CA -0.974 60.316 61.300 -0.017 0.000 1.227 295 I CB 1.352 39.340 38.000 -0.019 0.000 1.368 295 I HN 0.109 nan 8.210 nan 0.000 0.466 296 V N 2.947 122.853 119.914 -0.014 0.000 2.769 296 V HA 0.935 5.056 4.120 0.001 0.000 0.312 296 V C -0.201 175.891 176.094 -0.003 0.000 1.061 296 V CA -0.408 61.886 62.300 -0.009 0.000 0.931 296 V CB 1.691 33.508 31.823 -0.009 0.000 1.010 296 V HN 0.822 nan 8.190 nan 0.000 0.433 297 S N 3.080 118.785 115.700 0.008 0.000 2.550 297 S HA 0.854 5.324 4.470 0.001 0.000 0.270 297 S C -1.234 173.393 174.600 0.044 0.000 1.145 297 S CA -1.080 57.137 58.200 0.028 0.000 0.852 297 S CB 2.544 65.768 63.200 0.040 0.000 1.119 297 S HN 0.934 nan 8.310 nan 0.000 0.465 298 R N 0.511 121.038 120.500 0.045 0.000 2.574 298 R HA 0.814 5.154 4.340 0.001 0.000 0.288 298 R C -0.012 176.270 176.300 -0.030 0.000 1.004 298 R CA -0.327 55.782 56.100 0.016 0.000 0.895 298 R CB 1.625 31.920 30.300 -0.007 0.000 1.191 298 R HN 1.084 nan 8.270 nan 0.000 0.444 299 G N 0.630 109.349 108.800 -0.135 0.000 2.798 299 G HA2 0.751 4.712 3.960 0.001 0.000 0.286 299 G HA3 0.751 4.712 3.960 0.001 0.000 0.286 299 G C -1.398 173.272 174.900 -0.384 0.000 1.389 299 G CA -0.576 44.229 45.100 -0.493 0.000 0.894 299 G HN 0.363 nan 8.290 nan 0.000 0.488 300 R N -0.743 119.502 120.500 -0.425 0.000 2.561 300 R HA 0.540 4.881 4.340 0.001 0.000 0.266 300 R C -1.550 174.587 176.300 -0.272 0.000 1.091 300 R CA -0.456 55.448 56.100 -0.327 0.000 0.927 300 R CB 1.899 31.991 30.300 -0.346 0.000 1.240 300 R HN 0.563 nan 8.270 nan 0.000 0.449 301 T N 4.141 118.531 114.554 -0.273 0.000 2.794 301 T HA 0.506 4.857 4.350 0.001 0.000 0.280 301 T C -0.860 173.691 174.700 -0.248 0.000 0.987 301 T CA -0.202 61.821 62.100 -0.128 0.000 0.993 301 T CB 0.433 69.261 68.868 -0.066 0.000 0.939 301 T HN 0.236 nan 8.240 nan 0.000 0.449 302 F N 3.487 123.365 119.950 -0.120 0.000 2.483 302 F HA 0.421 4.949 4.527 0.001 0.000 0.329 302 F C -1.252 174.420 175.800 -0.214 0.000 1.064 302 F CA -2.427 55.432 58.000 -0.234 0.000 0.986 302 F CB 1.205 39.912 39.000 -0.488 0.000 1.218 302 F HN 0.341 nan 8.300 nan 0.000 0.484 303 P HA -0.004 nan 4.420 nan 0.000 0.253 303 P C -0.662 176.716 177.300 0.130 0.000 1.260 303 P CA 0.937 64.081 63.100 0.073 0.000 0.800 303 P CB -0.129 31.646 31.700 0.126 0.000 1.162 304 H N -3.204 115.971 119.070 0.175 0.000 2.942 304 H HA 0.540 5.097 4.556 0.002 0.000 0.316 304 H C -0.305 175.085 175.328 0.104 0.000 1.323 304 H CA -0.971 55.146 56.048 0.114 0.000 1.144 304 H CB 0.536 30.347 29.762 0.083 0.000 1.866 304 H HN -0.146 nan 8.280 nan 0.000 0.545 305 G N 0.230 109.173 108.800 0.239 0.000 2.594 305 G HA2 0.408 4.369 3.960 0.001 0.000 0.243 305 G HA3 0.408 4.369 3.960 0.001 0.000 0.243 305 G C -0.204 174.783 174.900 0.145 0.000 1.229 305 G CA -0.682 44.509 45.100 0.153 0.000 0.843 305 G HN 0.491 nan 8.290 nan 0.000 0.578 306 I N 1.593 122.201 120.570 0.063 0.000 2.312 306 I HA 0.184 4.355 4.170 0.001 0.000 0.290 306 I C 0.890 177.066 176.117 0.097 0.000 1.008 306 I CA -0.486 60.813 61.300 -0.001 0.000 1.226 306 I CB 1.410 39.430 38.000 0.033 0.000 1.371 306 I HN 0.551 nan 8.210 nan 0.000 0.468 307 S N 5.319 121.042 115.700 0.038 0.000 2.614 307 S HA 0.188 4.659 4.470 0.001 0.000 0.265 307 S C 1.056 175.620 174.600 -0.059 0.000 1.303 307 S CA -0.569 57.638 58.200 0.012 0.000 1.000 307 S CB 1.613 64.792 63.200 -0.035 0.000 0.935 307 S HN 0.740 nan 8.310 nan 0.000 0.551 308 K N 0.503 120.741 120.400 -0.270 0.000 2.097 308 K HA -0.161 4.160 4.320 0.001 0.000 0.206 308 K C 1.652 178.168 176.600 -0.140 0.000 1.049 308 K CA 1.767 57.756 56.287 -0.496 0.000 0.933 308 K CB -0.279 31.846 32.500 -0.626 0.000 0.717 308 K HN 0.724 nan 8.250 nan 0.000 0.442 309 E N -0.301 119.812 120.200 -0.146 0.000 2.077 309 E HA -0.132 4.219 4.350 0.001 0.000 0.193 309 E C 1.914 178.521 176.600 0.012 0.000 0.989 309 E CA 1.823 58.158 56.400 -0.107 0.000 0.800 309 E CB -0.386 29.243 29.700 -0.118 0.000 0.746 309 E HN 0.244 nan 8.360 nan 0.000 0.452 310 T N 0.436 114.992 114.554 0.002 0.000 2.821 310 T HA -0.112 4.239 4.350 0.001 0.000 0.267 310 T C 1.918 176.680 174.700 0.103 0.000 1.046 310 T CA 1.196 63.305 62.100 0.015 0.000 1.139 310 T CB -0.341 68.462 68.868 -0.109 0.000 0.871 310 T HN 0.291 nan 8.240 nan 0.000 0.454 311 A N 0.344 123.264 122.820 0.167 0.000 1.877 311 A HA -0.094 4.227 4.320 0.001 0.000 0.216 311 A C 2.034 179.794 177.584 0.293 0.000 1.186 311 A CA 1.384 53.617 52.037 0.327 0.000 0.620 311 A CB -1.084 18.210 19.000 0.491 0.000 0.822 311 A HN 0.571 nan 8.150 nan 0.000 0.443 312 Y N -0.180 120.172 120.300 0.087 0.000 2.128 312 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 312 Y C 3.267 179.259 175.900 0.152 0.000 1.154 312 Y CA 1.909 60.054 58.100 0.074 0.000 1.149 312 Y CB -0.190 38.169 38.460 -0.167 0.000 0.976 312 Y HN 0.401 nan 8.280 nan 0.000 0.505 313 S N -0.379 115.479 115.700 0.264 0.000 2.355 313 S HA -0.225 4.246 4.470 0.001 0.000 0.222 313 S C 2.010 176.729 174.600 0.198 0.000 1.031 313 S CA 1.619 59.941 58.200 0.203 0.000 0.993 313 S CB -0.314 62.974 63.200 0.147 0.000 0.859 313 S HN 0.460 nan 8.310 nan 0.000 0.453 314 E N 1.460 121.789 120.200 0.216 0.000 2.106 314 E HA -0.087 4.264 4.350 0.001 0.000 0.192 314 E C 2.197 178.901 176.600 0.172 0.000 0.984 314 E CA 1.708 58.244 56.400 0.227 0.000 0.806 314 E CB -0.558 29.348 29.700 0.343 0.000 0.750 314 E HN 0.646 nan 8.360 nan 0.000 0.458 315 S N -0.771 115.034 115.700 0.176 0.000 2.383 315 S HA -0.147 4.324 4.470 0.001 0.000 0.229 315 S C 2.099 176.761 174.600 0.102 0.000 1.030 315 S CA 1.319 59.592 58.200 0.122 0.000 1.002 315 S CB -0.685 62.592 63.200 0.128 0.000 0.829 315 S HN 0.128 nan 8.310 nan 0.000 0.467 316 V N 2.192 122.195 119.914 0.148 0.000 2.427 316 V HA -0.119 4.002 4.120 0.001 0.000 0.248 316 V C 2.705 178.847 176.094 0.080 0.000 1.051 316 V CA 1.951 64.321 62.300 0.117 0.000 1.048 316 V CB -0.688 31.242 31.823 0.178 0.000 0.666 316 V HN 0.507 nan 8.190 nan 0.000 0.456 317 K N -0.060 120.395 120.400 0.090 0.000 2.057 317 K HA -0.081 4.240 4.320 0.001 0.000 0.206 317 K C 2.115 178.739 176.600 0.040 0.000 1.050 317 K CA 1.290 57.616 56.287 0.065 0.000 0.935 317 K CB -0.299 32.246 32.500 0.074 0.000 0.715 317 K HN 0.358 nan 8.250 nan 0.000 0.439 318 L N 0.720 121.967 121.223 0.039 0.000 2.046 318 L HA -0.186 4.155 4.340 0.001 0.000 0.208 318 L C 2.446 179.321 176.870 0.008 0.000 1.077 318 L CA 0.509 55.357 54.840 0.014 0.000 0.747 318 L CB -0.468 41.594 42.059 0.005 0.000 0.896 318 L HN 0.162 nan 8.230 nan 0.000 0.432 319 L N -0.149 121.080 121.223 0.010 0.000 2.046 319 L HA -0.236 4.105 4.340 0.001 0.000 0.208 319 L C 2.517 179.387 176.870 0.001 0.000 1.077 319 L CA 1.771 56.610 54.840 -0.002 0.000 0.747 319 L CB -0.569 41.481 42.059 -0.015 0.000 0.896 319 L HN 0.246 nan 8.230 nan 0.000 0.432 320 Q N -0.583 119.223 119.800 0.011 0.000 2.124 320 Q HA -0.260 4.081 4.340 0.001 0.000 0.202 320 Q C 2.261 178.265 176.000 0.007 0.000 0.977 320 Q CA 1.850 57.660 55.803 0.011 0.000 0.850 320 Q CB -0.195 28.555 28.738 0.022 0.000 0.901 320 Q HN 0.526 nan 8.270 nan 0.000 0.429 321 K N 0.977 121.381 120.400 0.007 0.000 2.026 321 K HA -0.161 4.160 4.320 0.001 0.000 0.208 321 K C 1.923 178.523 176.600 -0.001 0.000 1.048 321 K CA 1.139 57.427 56.287 0.002 0.000 0.929 321 K CB -0.063 32.436 32.500 -0.002 0.000 0.713 321 K HN 0.130 nan 8.250 nan 0.000 0.439 322 I N 1.087 121.656 120.570 -0.002 0.000 2.127 322 I HA -0.330 3.841 4.170 0.001 0.000 0.241 322 I C 2.213 178.327 176.117 -0.006 0.000 1.075 322 I CA 1.342 62.639 61.300 -0.005 0.000 1.334 322 I CB -0.319 37.676 38.000 -0.008 0.000 1.040 322 I HN 0.206 nan 8.210 nan 0.000 0.405 323 L N 0.396 121.616 121.223 -0.006 0.000 2.127 323 L HA -0.226 4.115 4.340 0.001 0.000 0.211 323 L C 2.598 179.466 176.870 -0.003 0.000 1.089 323 L CA 1.480 56.317 54.840 -0.005 0.000 0.757 323 L CB -0.626 41.430 42.059 -0.004 0.000 0.899 323 L HN 0.402 nan 8.230 nan 0.000 0.434 324 E N 0.601 120.801 120.200 -0.001 0.000 2.216 324 E HA -0.170 4.181 4.350 0.001 0.000 0.192 324 E C 1.442 178.042 176.600 -0.001 0.000 0.988 324 E CA 0.829 57.229 56.400 0.001 0.000 0.834 324 E CB 0.217 29.918 29.700 0.003 0.000 0.772 324 E HN 0.581 nan 8.360 nan 0.000 0.479 325 E N 0.136 120.335 120.200 -0.002 0.000 2.476 325 E HA 0.076 4.426 4.350 0.001 0.000 0.199 325 E C -0.166 176.432 176.600 -0.004 0.000 1.021 325 E CA -0.083 56.315 56.400 -0.003 0.000 0.907 325 E CB 0.625 30.323 29.700 -0.004 0.000 0.974 325 E HN 0.130 nan 8.360 nan 0.000 0.489 326 D N 0.107 120.504 120.400 -0.005 0.000 2.646 326 D HA 0.104 4.745 4.640 0.001 0.000 0.245 326 D C -0.151 176.146 176.300 -0.006 0.000 1.099 326 D CA -0.136 53.860 54.000 -0.006 0.000 0.849 326 D CB 1.813 42.608 40.800 -0.008 0.000 1.448 326 D HN -0.196 nan 8.370 nan 0.000 0.489 327 E N 1.072 121.269 120.200 -0.006 0.000 2.276 327 E HA 0.101 4.451 4.350 0.001 0.000 0.193 327 E C 0.335 176.931 176.600 -0.007 0.000 0.983 327 E CA 0.224 56.621 56.400 -0.005 0.000 0.861 327 E CB 0.222 29.919 29.700 -0.004 0.000 0.817 327 E HN 0.241 nan 8.360 nan 0.000 0.485 328 R N 1.738 122.234 120.500 -0.008 0.000 2.698 328 R HA 0.088 4.429 4.340 0.001 0.000 0.266 328 R C 0.158 176.450 176.300 -0.013 0.000 1.026 328 R CA 0.354 56.449 56.100 -0.010 0.000 1.102 328 R CB 0.335 30.628 30.300 -0.011 0.000 0.978 328 R HN 0.032 nan 8.270 nan 0.000 0.436 329 K N 1.716 122.108 120.400 -0.013 0.000 2.180 329 K HA 0.237 4.558 4.320 0.001 0.000 0.251 329 K C 0.174 176.758 176.600 -0.026 0.000 1.014 329 K CA -0.111 56.165 56.287 -0.018 0.000 0.913 329 K CB 0.574 33.065 32.500 -0.015 0.000 1.008 329 K HN 0.387 nan 8.250 nan 0.000 0.490 330 I N 1.856 122.404 120.570 -0.037 0.000 2.377 330 I HA 0.219 4.390 4.170 0.001 0.000 0.293 330 I C 1.257 177.330 176.117 -0.074 0.000 0.987 330 I CA -0.329 60.940 61.300 -0.052 0.000 1.185 330 I CB 1.717 39.683 38.000 -0.058 0.000 1.341 330 I HN 0.667 nan 8.210 nan 0.000 0.455 331 R N 4.965 125.422 120.500 -0.072 0.000 2.103 331 R HA 0.278 4.619 4.340 0.001 0.000 0.212 331 R C 0.245 176.470 176.300 -0.125 0.000 1.107 331 R CA 0.375 56.424 56.100 -0.085 0.000 1.025 331 R CB 0.580 30.850 30.300 -0.050 0.000 0.929 331 R HN 0.561 nan 8.270 nan 0.000 0.456 332 R N 0.062 120.501 120.500 -0.101 0.000 2.686 332 R HA 0.439 4.780 4.340 0.001 0.000 0.286 332 R C -1.452 174.795 176.300 -0.089 0.000 0.969 332 R CA -0.830 55.207 56.100 -0.104 0.000 0.898 332 R CB 2.284 32.548 30.300 -0.059 0.000 1.183 332 R HN 0.024 nan 8.270 nan 0.000 0.456 333 I N 0.300 120.819 120.570 -0.086 0.000 2.686 333 I HA 0.752 4.923 4.170 0.001 0.000 0.295 333 I C -0.658 175.452 176.117 -0.011 0.000 1.114 333 I CA -0.106 61.163 61.300 -0.050 0.000 1.038 333 I CB 2.378 40.342 38.000 -0.061 0.000 1.238 333 I HN 0.764 nan 8.210 nan 0.000 0.420 334 G N 4.853 113.650 108.800 -0.004 0.000 2.561 334 G HA2 0.656 4.617 3.960 0.001 0.000 0.310 334 G HA3 0.656 4.617 3.960 0.001 0.000 0.310 334 G C -1.794 173.102 174.900 -0.006 0.000 1.292 334 G CA 0.020 45.129 45.100 0.015 0.000 0.811 334 G HN 1.264 nan 8.290 nan 0.000 0.482 335 V N -2.706 117.201 119.914 -0.011 0.000 3.114 335 V HA 0.964 5.085 4.120 0.001 0.000 0.308 335 V C -0.792 175.219 176.094 -0.138 0.000 1.168 335 V CA -1.234 61.001 62.300 -0.108 0.000 1.015 335 V CB 1.968 33.686 31.823 -0.175 0.000 1.050 335 V HN 1.112 nan 8.190 nan 0.000 0.433 336 R N 1.406 121.756 120.500 -0.251 0.000 2.574 336 R HA 0.745 5.086 4.340 0.001 0.000 0.288 336 R C -2.162 173.965 176.300 -0.288 0.000 1.004 336 R CA -0.461 55.547 56.100 -0.154 0.000 0.895 336 R CB 1.898 32.160 30.300 -0.063 0.000 1.191 336 R HN 0.721 nan 8.270 nan 0.000 0.444 337 F N 2.251 122.284 119.950 0.138 0.000 2.469 337 F HA 0.586 5.114 4.527 0.002 0.000 0.332 337 F C 0.359 176.225 175.800 0.110 0.000 1.103 337 F CA -0.057 58.038 58.000 0.158 0.000 0.979 337 F CB 2.267 41.349 39.000 0.138 0.000 1.137 337 F HN 0.705 nan 8.300 nan 0.000 0.463 338 S N 0.425 116.223 115.700 0.164 0.000 2.819 338 S HA 0.583 5.054 4.470 0.001 0.000 0.299 338 S C -1.041 173.377 174.600 -0.304 0.000 1.192 338 S CA -1.315 56.704 58.200 -0.302 0.000 0.847 338 S CB 1.539 64.621 63.200 -0.197 0.000 1.224 338 S HN 0.595 nan 8.310 nan 0.000 0.537 339 K N 0.471 120.607 120.400 -0.439 0.000 3.393 339 K HA -0.130 4.191 4.320 0.001 0.000 0.272 339 K C -1.133 175.426 176.600 -0.069 0.000 1.004 339 K CA 0.290 56.457 56.287 -0.201 0.000 0.764 339 K CB -2.008 30.469 32.500 -0.039 0.000 1.373 339 K HN 0.408 nan 8.250 nan 0.000 0.458 340 F N 0.846 120.827 119.950 0.052 0.000 2.545 340 F HA 0.177 4.705 4.527 0.002 0.000 0.348 340 F C 1.698 177.517 175.800 0.032 0.000 1.163 340 F CA -0.800 57.220 58.000 0.034 0.000 1.331 340 F CB 0.201 39.212 39.000 0.018 0.000 1.138 340 F HN 0.038 nan 8.300 nan 0.000 0.602 341 I N 1.430 122.142 120.570 0.236 0.000 2.581 341 I HA 0.547 4.718 4.170 0.001 0.000 0.288 341 I C 0.330 176.516 176.117 0.115 0.000 1.047 341 I CA 0.359 61.741 61.300 0.137 0.000 1.374 341 I CB 0.798 38.861 38.000 0.104 0.000 1.423 341 I HN 0.809 nan 8.210 nan 0.000 0.549 342 E N 0.000 120.252 120.200 0.086 0.000 2.725 342 E HA 0.000 4.351 4.350 0.001 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440