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 1ijj_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.748 174.700 0.081 0.000 1.109 5 T CA 0.000 62.115 62.100 0.026 0.000 1.349 5 T CB 0.000 68.879 68.868 0.018 0.000 0.612 6 T N 0.713 115.365 114.554 0.163 0.000 2.829 6 T HA 0.859 5.209 4.350 0.001 0.000 0.282 6 T C 0.240 175.094 174.700 0.257 0.000 0.990 6 T CA 0.099 62.323 62.100 0.208 0.000 1.028 6 T CB 1.820 70.825 68.868 0.228 0.000 0.951 6 T HN 0.978 nan 8.240 nan 0.000 0.460 7 A N 3.053 125.982 122.820 0.182 0.000 2.263 7 A HA 0.874 5.194 4.320 0.001 0.000 0.318 7 A C -0.386 177.255 177.584 0.094 0.000 1.111 7 A CA -1.146 50.957 52.037 0.109 0.000 0.901 7 A CB 0.710 19.780 19.000 0.116 0.000 1.280 7 A HN 0.907 nan 8.150 nan 0.000 0.503 8 L N -0.349 120.901 121.223 0.045 0.000 2.333 8 L HA 0.655 4.996 4.340 0.001 0.000 0.269 8 L C -1.130 175.760 176.870 0.032 0.000 1.010 8 L CA -0.920 53.911 54.840 -0.014 0.000 0.818 8 L CB 2.033 44.044 42.059 -0.079 0.000 1.306 8 L HN 0.350 nan 8.230 nan 0.000 0.430 9 V N 1.354 121.266 119.914 -0.004 0.000 2.419 9 V HA 0.200 4.321 4.120 0.001 0.000 0.287 9 V C -0.854 175.339 176.094 0.165 0.000 1.017 9 V CA -0.511 61.745 62.300 -0.073 0.000 0.844 9 V CB 1.691 33.200 31.823 -0.524 0.000 1.011 9 V HN 0.867 nan 8.190 nan 0.000 0.429 10 C N 4.552 123.900 119.300 0.080 0.000 2.271 10 C HA 0.587 5.047 4.460 0.001 0.000 0.323 10 C C -0.151 174.910 174.990 0.118 0.000 1.245 10 C CA -0.497 58.591 59.018 0.117 0.000 1.548 10 C CB 0.217 27.955 27.740 -0.003 0.000 2.214 10 C HN 0.912 nan 8.230 nan 0.000 0.477 11 D N 5.014 125.531 120.400 0.195 0.000 2.479 11 D HA 0.161 4.801 4.640 0.001 0.000 0.218 11 D C -0.070 176.266 176.300 0.061 0.000 1.131 11 D CA 0.030 54.109 54.000 0.131 0.000 0.916 11 D CB 0.243 41.162 40.800 0.198 0.000 1.022 11 D HN 0.655 nan 8.370 nan 0.000 0.515 12 N N 2.892 121.634 118.700 0.070 0.000 2.406 12 N HA 0.238 4.979 4.740 0.001 0.000 0.265 12 N C 0.392 175.898 175.510 -0.006 0.000 1.203 12 N CA 0.020 53.096 53.050 0.042 0.000 0.945 12 N CB 1.305 39.871 38.487 0.133 0.000 1.165 12 N HN 0.391 nan 8.380 nan 0.000 0.485 13 G N 0.499 109.272 108.800 -0.045 0.000 2.552 13 G HA2 0.246 4.207 3.960 0.001 0.000 0.324 13 G HA3 0.246 4.207 3.960 0.001 0.000 0.324 13 G C 0.598 175.462 174.900 -0.061 0.000 1.217 13 G CA -0.532 44.541 45.100 -0.044 0.000 0.989 13 G HN 0.372 nan 8.290 nan 0.000 0.490 14 S N -0.206 115.450 115.700 -0.073 0.000 2.371 14 S HA -0.046 4.425 4.470 0.001 0.000 0.224 14 S C 2.329 176.869 174.600 -0.099 0.000 1.029 14 S CA 1.320 59.450 58.200 -0.115 0.000 0.978 14 S CB -0.150 62.943 63.200 -0.178 0.000 0.833 14 S HN 0.774 nan 8.310 nan 0.000 0.466 15 G N 0.458 109.208 108.800 -0.082 0.000 2.490 15 G HA2 0.362 4.323 3.960 0.001 0.000 0.211 15 G HA3 0.362 4.323 3.960 0.001 0.000 0.211 15 G C 0.268 175.191 174.900 0.038 0.000 1.159 15 G CA 0.064 45.160 45.100 -0.007 0.000 0.819 15 G HN 0.343 nan 8.290 nan 0.000 0.539 16 L N 0.789 121.990 121.223 -0.038 0.000 2.431 16 L HA 0.474 4.815 4.340 0.001 0.000 0.266 16 L C -0.790 175.952 176.870 -0.212 0.000 0.978 16 L CA -0.989 53.788 54.840 -0.106 0.000 0.822 16 L CB 2.945 44.968 42.059 -0.060 0.000 1.310 16 L HN -0.191 nan 8.230 nan 0.000 0.409 17 V N 2.201 121.823 119.914 -0.486 0.000 2.686 17 V HA 0.419 4.540 4.120 0.001 0.000 0.295 17 V C -0.355 175.445 176.094 -0.491 0.000 1.057 17 V CA -0.583 61.366 62.300 -0.584 0.000 1.012 17 V CB 1.587 32.747 31.823 -1.105 0.000 1.006 17 V HN 0.631 nan 8.190 nan 0.000 0.477 18 K N 2.661 122.909 120.400 -0.254 0.000 2.541 18 K HA 0.832 5.153 4.320 0.001 0.000 0.250 18 K C -0.700 175.817 176.600 -0.139 0.000 0.950 18 K CA -0.032 56.116 56.287 -0.232 0.000 0.805 18 K CB 2.161 34.603 32.500 -0.097 0.000 1.166 18 K HN 0.917 nan 8.250 nan 0.000 0.430 19 A N 1.292 123.951 122.820 -0.268 0.000 2.532 19 A HA 0.988 5.308 4.320 0.001 0.000 0.290 19 A C -0.564 176.895 177.584 -0.208 0.000 1.143 19 A CA -0.316 51.698 52.037 -0.038 0.000 0.728 19 A CB 1.851 20.853 19.000 0.004 0.000 1.317 19 A HN 0.790 nan 8.150 nan 0.000 0.414 20 G N -1.234 107.621 108.800 0.092 0.000 2.315 20 G HA2 0.516 4.477 3.960 0.001 0.000 0.294 20 G HA3 0.516 4.477 3.960 0.001 0.000 0.294 20 G C -1.654 173.243 174.900 -0.006 0.000 1.300 20 G CA -0.786 44.330 45.100 0.028 0.000 0.843 20 G HN 0.707 nan 8.290 nan 0.000 0.527 21 F N 1.328 121.507 119.950 0.383 0.000 2.404 21 F HA 0.641 5.169 4.527 0.001 0.000 0.339 21 F C 1.104 177.000 175.800 0.159 0.000 1.105 21 F CA -0.080 58.036 58.000 0.193 0.000 1.087 21 F CB 1.935 40.992 39.000 0.095 0.000 1.143 21 F HN 0.695 nan 8.300 nan 0.000 0.491 22 A N 2.443 125.387 122.820 0.206 0.000 2.532 22 A HA 0.386 4.707 4.320 0.001 0.000 0.269 22 A C 1.220 178.873 177.584 0.115 0.000 1.079 22 A CA 1.103 53.186 52.037 0.078 0.000 0.800 22 A CB -1.205 17.866 19.000 0.119 0.000 1.000 22 A HN 1.442 nan 8.150 nan 0.000 0.522 23 G N 2.425 111.264 108.800 0.065 0.000 2.617 23 G HA2 -0.160 3.800 3.960 0.001 0.000 0.197 23 G HA3 -0.160 3.800 3.960 0.001 0.000 0.197 23 G C -0.087 174.903 174.900 0.149 0.000 1.017 23 G CA 0.031 45.186 45.100 0.092 0.000 0.713 23 G HN 0.740 nan 8.290 nan 0.000 0.481 24 D N 1.913 122.476 120.400 0.272 0.000 2.378 24 D HA 0.294 4.935 4.640 0.001 0.000 0.238 24 D C 1.154 177.637 176.300 0.305 0.000 1.180 24 D CA 0.542 54.714 54.000 0.288 0.000 0.895 24 D CB 0.660 41.675 40.800 0.357 0.000 1.192 24 D HN 0.427 nan 8.370 nan 0.000 0.438 25 D N -1.044 119.479 120.400 0.204 0.000 2.347 25 D HA 0.088 4.729 4.640 0.001 0.000 0.215 25 D C 0.080 176.518 176.300 0.230 0.000 0.976 25 D CA 0.019 54.129 54.000 0.183 0.000 0.884 25 D CB 0.209 41.072 40.800 0.105 0.000 0.915 25 D HN 0.379 nan 8.370 nan 0.000 0.526 26 A N 0.153 123.085 122.820 0.186 0.000 2.610 26 A HA 0.564 4.884 4.320 0.001 0.000 0.291 26 A C -2.929 174.152 177.584 -0.838 0.000 1.086 26 A CA -1.440 50.518 52.037 -0.132 0.000 0.677 26 A CB 1.326 20.208 19.000 -0.196 0.000 1.278 26 A HN -0.054 nan 8.150 nan 0.000 0.414 27 P HA 0.149 nan 4.420 nan 0.000 0.270 27 P C 0.176 176.916 177.300 -0.934 0.000 1.242 27 P CA 0.114 62.003 63.100 -2.019 0.000 0.768 27 P CB 0.965 31.543 31.700 -1.870 0.000 0.820 28 R N 2.953 123.081 120.500 -0.620 0.000 2.193 28 R HA 0.025 4.366 4.340 0.001 0.000 0.229 28 R C 0.632 176.812 176.300 -0.200 0.000 1.110 28 R CA 1.118 57.068 56.100 -0.251 0.000 0.988 28 R CB 0.080 30.368 30.300 -0.021 0.000 0.871 28 R HN 0.623 nan 8.270 nan 0.000 0.458 29 A N -0.615 122.050 122.820 -0.257 0.000 2.454 29 A HA 0.603 4.924 4.320 0.001 0.000 0.302 29 A C -1.429 176.075 177.584 -0.133 0.000 1.079 29 A CA -0.594 51.402 52.037 -0.069 0.000 0.731 29 A CB 2.450 21.520 19.000 0.117 0.000 1.299 29 A HN 0.026 nan 8.150 nan 0.000 0.413 30 V N 3.208 123.138 119.914 0.026 0.000 2.925 30 V HA 0.520 4.641 4.120 0.001 0.000 0.252 30 V C -1.787 174.368 176.094 0.103 0.000 0.913 30 V CA -0.469 61.804 62.300 -0.046 0.000 0.933 30 V CB -0.144 31.659 31.823 -0.034 0.000 1.039 30 V HN 1.178 nan 8.190 nan 0.000 0.507 31 F N 4.816 124.770 119.950 0.007 0.000 2.556 31 F HA 0.997 5.524 4.527 0.001 0.000 0.327 31 F C -2.598 173.206 175.800 0.005 0.000 1.059 31 F CA -3.318 54.691 58.000 0.015 0.000 0.953 31 F CB 0.850 39.871 39.000 0.035 0.000 1.227 31 F HN 0.193 nan 8.300 nan 0.000 0.478 32 P HA -0.061 nan 4.420 nan 0.000 0.264 32 P C -0.152 177.227 177.300 0.132 0.000 1.179 32 P CA 0.252 63.431 63.100 0.132 0.000 0.763 32 P CB 0.815 32.566 31.700 0.085 0.000 0.806 33 S N 2.985 118.718 115.700 0.055 0.000 2.738 33 S HA 0.298 4.769 4.470 0.001 0.000 0.227 33 S C 0.346 174.940 174.600 -0.011 0.000 1.311 33 S CA -0.714 57.504 58.200 0.029 0.000 1.249 33 S CB -1.449 61.770 63.200 0.031 0.000 1.030 33 S HN 0.321 nan 8.310 nan 0.000 0.512 34 I N -1.476 119.009 120.570 -0.142 0.000 3.067 34 I HA 0.802 4.973 4.170 0.001 0.000 0.312 34 I C -1.310 174.686 176.117 -0.202 0.000 1.073 34 I CA -1.089 60.007 61.300 -0.340 0.000 1.016 34 I CB 2.065 39.761 38.000 -0.507 0.000 1.227 34 I HN -0.094 nan 8.210 nan 0.000 0.456 35 V N 1.894 121.684 119.914 -0.207 0.000 2.655 35 V HA 0.625 4.746 4.120 0.001 0.000 0.301 35 V C 0.173 176.192 176.094 -0.126 0.000 1.082 35 V CA -0.312 61.901 62.300 -0.145 0.000 0.899 35 V CB 1.806 33.560 31.823 -0.115 0.000 1.014 35 V HN 1.063 nan 8.190 nan 0.000 0.429 36 G N 4.556 113.294 108.800 -0.105 0.000 2.343 36 G HA2 0.723 4.684 3.960 0.001 0.000 0.319 36 G HA3 0.723 4.684 3.960 0.001 0.000 0.319 36 G C -0.612 174.255 174.900 -0.054 0.000 1.126 36 G CA -0.558 44.495 45.100 -0.079 0.000 0.889 36 G HN 0.580 nan 8.290 nan 0.000 0.457 37 R N 2.612 123.086 120.500 -0.043 0.000 2.854 37 R HA 0.453 4.793 4.340 0.001 0.000 0.271 37 R C -2.237 174.049 176.300 -0.022 0.000 0.996 37 R CA -1.713 54.370 56.100 -0.028 0.000 0.961 37 R CB 2.255 32.541 30.300 -0.023 0.000 1.182 37 R HN 0.330 nan 8.270 nan 0.000 0.479 38 P HA -0.036 nan 4.420 nan 0.000 0.304 38 P C 0.326 177.620 177.300 -0.011 0.000 1.332 38 P CA 0.117 63.210 63.100 -0.012 0.000 0.807 38 P CB 0.464 32.160 31.700 -0.008 0.000 1.545 39 R N -1.716 118.780 120.500 -0.007 0.000 2.123 39 R HA 0.205 4.545 4.340 0.001 0.000 0.209 39 R C 1.499 177.797 176.300 -0.003 0.000 1.078 39 R CA 1.399 57.496 56.100 -0.005 0.000 1.028 39 R CB -0.672 29.626 30.300 -0.004 0.000 0.939 39 R HN 0.731 nan 8.270 nan 0.000 0.463 40 H N -1.565 117.504 119.070 -0.002 0.000 3.255 40 H HA 0.540 5.097 4.556 0.001 0.000 0.273 40 H C -0.626 174.702 175.328 0.001 0.000 1.573 40 H CA -0.222 55.826 56.048 -0.000 0.000 1.198 40 H CB -0.278 29.485 29.762 0.001 0.000 1.880 40 H HN 0.151 nan 8.280 nan 0.000 0.747 41 Q N -0.235 119.566 119.800 0.002 0.000 2.361 41 Q HA 0.542 4.882 4.340 0.001 0.000 0.276 41 Q C 0.829 176.830 176.000 0.002 0.000 1.022 41 Q CA 0.471 56.275 55.803 0.003 0.000 0.898 41 Q CB -0.183 28.557 28.738 0.004 0.000 1.246 41 Q HN 2.155 nan 8.270 nan 0.000 0.410 51 D N 0.539 120.937 120.400 -0.004 0.000 2.403 51 D HA -0.011 4.629 4.640 0.001 0.000 0.227 51 D C 0.373 176.667 176.300 -0.010 0.000 0.995 51 D CA 1.289 55.286 54.000 -0.006 0.000 0.928 51 D CB 0.402 41.199 40.800 -0.006 0.000 0.887 51 D HN 0.530 nan 8.370 nan 0.000 0.529 52 S N -1.850 113.845 115.700 -0.009 0.000 2.720 52 S HA 0.689 5.160 4.470 0.001 0.000 0.287 52 S C -0.479 174.112 174.600 -0.016 0.000 1.168 52 S CA -0.640 57.552 58.200 -0.015 0.000 0.832 52 S CB 2.180 65.376 63.200 -0.008 0.000 1.166 52 S HN 0.271 nan 8.310 nan 0.000 0.493 53 Y N -0.699 119.579 120.300 -0.036 0.000 2.101 53 Y HA 0.485 5.036 4.550 0.001 0.000 0.312 53 Y C -1.135 174.696 175.900 -0.116 0.000 1.256 53 Y CA -1.521 56.548 58.100 -0.052 0.000 1.540 53 Y CB -0.993 37.442 38.460 -0.042 0.000 1.304 53 Y HN 0.631 nan 8.280 nan 0.000 0.375 54 V N 3.357 123.146 119.914 -0.209 0.000 3.170 54 V HA 0.769 4.890 4.120 0.001 0.000 0.309 54 V C 1.804 177.669 176.094 -0.380 0.000 1.071 54 V CA 0.790 62.862 62.300 -0.380 0.000 1.063 54 V CB 1.319 32.666 31.823 -0.794 0.000 1.123 54 V HN 2.595 nan 8.190 nan 0.000 0.464 55 G N 1.444 110.085 108.800 -0.264 0.000 2.672 55 G HA2 -0.356 3.604 3.960 0.001 0.000 0.356 55 G HA3 -0.356 3.604 3.960 0.001 0.000 0.356 55 G C 0.760 175.622 174.900 -0.064 0.000 1.312 55 G CA 1.018 46.079 45.100 -0.066 0.000 0.980 55 G HN 0.757 nan 8.290 nan 0.000 0.540 56 D N 1.174 121.555 120.400 -0.030 0.000 2.097 56 D HA 0.017 4.658 4.640 0.001 0.000 0.195 56 D C 2.799 179.085 176.300 -0.024 0.000 0.989 56 D CA 2.396 56.391 54.000 -0.008 0.000 0.827 56 D CB -0.839 39.972 40.800 0.019 0.000 0.966 56 D HN 0.795 nan 8.370 nan 0.000 0.456 57 E N 1.704 121.885 120.200 -0.030 0.000 2.068 57 E HA -0.253 4.098 4.350 0.001 0.000 0.207 57 E C 2.184 178.762 176.600 -0.035 0.000 1.032 57 E CA 2.163 58.551 56.400 -0.020 0.000 0.839 57 E CB -1.159 28.535 29.700 -0.009 0.000 0.758 57 E HN 0.340 nan 8.360 nan 0.000 0.457 58 A N 0.125 122.908 122.820 -0.063 0.000 1.903 58 A HA -0.288 4.033 4.320 0.001 0.000 0.219 58 A C 2.424 179.973 177.584 -0.057 0.000 1.191 58 A CA 2.772 54.767 52.037 -0.069 0.000 0.638 58 A CB -0.569 18.368 19.000 -0.104 0.000 0.823 58 A HN 0.537 nan 8.150 nan 0.000 0.451 59 Q N 0.067 119.837 119.800 -0.050 0.000 2.020 59 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 59 Q C 2.323 178.310 176.000 -0.021 0.000 0.982 59 Q CA 2.334 58.115 55.803 -0.036 0.000 0.838 59 Q CB -0.738 27.988 28.738 -0.021 0.000 0.899 59 Q HN 0.572 nan 8.270 nan 0.000 0.423 60 S N -0.049 115.642 115.700 -0.015 0.000 2.365 60 S HA -0.183 4.288 4.470 0.001 0.000 0.221 60 S C 1.356 175.949 174.600 -0.011 0.000 1.037 60 S CA 1.718 59.913 58.200 -0.008 0.000 1.060 60 S CB -0.252 62.945 63.200 -0.005 0.000 0.974 60 S HN 0.498 nan 8.310 nan 0.000 0.427 61 K N 1.827 122.218 120.400 -0.015 0.000 2.591 61 K HA 0.044 4.364 4.320 0.001 0.000 0.197 61 K C 2.036 178.624 176.600 -0.019 0.000 1.026 61 K CA 0.110 56.389 56.287 -0.015 0.000 1.127 61 K CB -0.082 32.410 32.500 -0.014 0.000 0.871 61 K HN 0.506 nan 8.250 nan 0.000 0.507 62 R N 0.433 120.920 120.500 -0.022 0.000 2.119 62 R HA -0.168 4.172 4.340 0.001 0.000 0.246 62 R C 1.847 178.136 176.300 -0.018 0.000 1.146 62 R CA 1.984 58.069 56.100 -0.026 0.000 0.962 62 R CB -1.273 29.012 30.300 -0.025 0.000 0.863 62 R HN 0.199 nan 8.270 nan 0.000 0.442 63 G N 1.870 110.662 108.800 -0.012 0.000 2.564 63 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 63 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 63 G C 1.469 176.364 174.900 -0.009 0.000 1.120 63 G CA 1.044 46.139 45.100 -0.009 0.000 0.752 63 G HN 0.704 nan 8.290 nan 0.000 0.558 64 I N -3.730 116.833 120.570 -0.011 0.000 4.442 64 I HA 0.511 4.682 4.170 0.001 0.000 0.331 64 I C -0.358 175.752 176.117 -0.013 0.000 1.364 64 I CA -0.452 60.842 61.300 -0.010 0.000 1.207 64 I CB 0.406 38.401 38.000 -0.008 0.000 1.298 64 I HN -0.172 nan 8.210 nan 0.000 0.463 65 L N 1.324 122.536 121.223 -0.018 0.000 2.350 65 L HA 0.628 4.969 4.340 0.001 0.000 0.260 65 L C -0.290 176.564 176.870 -0.026 0.000 1.015 65 L CA -0.832 53.995 54.840 -0.023 0.000 0.821 65 L CB 2.208 44.249 42.059 -0.030 0.000 1.370 65 L HN 0.090 nan 8.230 nan 0.000 0.416 66 T N -0.208 114.329 114.554 -0.028 0.000 2.767 66 T HA 0.674 5.024 4.350 0.001 0.000 0.284 66 T C -0.414 174.257 174.700 -0.048 0.000 0.973 66 T CA -0.660 61.422 62.100 -0.030 0.000 0.996 66 T CB 0.855 69.712 68.868 -0.018 0.000 0.927 66 T HN 0.314 nan 8.240 nan 0.000 0.456 67 L N 3.086 124.271 121.223 -0.064 0.000 2.312 67 L HA 0.568 4.909 4.340 0.001 0.000 0.281 67 L C 0.373 177.172 176.870 -0.118 0.000 1.070 67 L CA -0.764 54.010 54.840 -0.110 0.000 0.805 67 L CB 1.035 43.007 42.059 -0.146 0.000 1.174 67 L HN 0.632 nan 8.230 nan 0.000 0.434 68 K N 2.445 122.758 120.400 -0.145 0.000 2.435 68 K HA 0.518 4.839 4.320 0.001 0.000 0.251 68 K C -1.612 174.887 176.600 -0.169 0.000 0.954 68 K CA -0.805 55.423 56.287 -0.097 0.000 0.820 68 K CB 2.175 34.646 32.500 -0.048 0.000 1.292 68 K HN 0.200 nan 8.250 nan 0.000 0.436 69 Y N 1.187 121.441 120.300 -0.076 0.000 2.326 69 Y HA 0.201 4.752 4.550 0.001 0.000 0.337 69 Y C -1.655 174.170 175.900 -0.126 0.000 1.023 69 Y CA -1.893 56.148 58.100 -0.098 0.000 1.143 69 Y CB 1.353 39.751 38.460 -0.103 0.000 1.183 69 Y HN 0.494 nan 8.280 nan 0.000 0.485 70 P HA 0.116 nan 4.420 nan 0.000 0.245 70 P C -0.405 176.790 177.300 -0.174 0.000 1.206 70 P CA 0.851 63.879 63.100 -0.121 0.000 0.781 70 P CB 0.591 32.176 31.700 -0.191 0.000 0.994 71 I N 0.261 120.765 120.570 -0.111 0.000 2.411 71 I HA 0.200 4.370 4.170 0.001 0.000 0.284 71 I C 0.024 176.060 176.117 -0.135 0.000 1.012 71 I CA -0.508 60.703 61.300 -0.148 0.000 1.119 71 I CB 1.842 39.759 38.000 -0.139 0.000 1.261 71 I HN -0.275 nan 8.210 nan 0.000 0.448 72 E N 5.233 125.354 120.200 -0.132 0.000 2.134 72 E HA 0.325 4.676 4.350 0.001 0.000 0.278 72 E C -0.686 175.883 176.600 -0.051 0.000 0.959 72 E CA -0.746 55.564 56.400 -0.149 0.000 0.783 72 E CB 0.657 30.317 29.700 -0.066 0.000 1.095 72 E HN 0.509 nan 8.360 nan 0.000 0.399 73 H N 1.980 120.992 119.070 -0.096 0.000 2.527 73 H HA -0.242 4.315 4.556 0.001 0.000 0.321 73 H C 1.134 176.447 175.328 -0.024 0.000 1.092 73 H CA 0.712 56.724 56.048 -0.060 0.000 1.118 73 H CB -1.291 28.441 29.762 -0.051 0.000 1.536 73 H HN 1.046 nan 8.280 nan 0.000 0.407 74 G N -0.664 108.157 108.800 0.035 0.000 2.212 74 G HA2 -0.314 3.646 3.960 0.001 0.000 0.266 74 G HA3 -0.314 3.646 3.960 0.001 0.000 0.266 74 G C 0.217 175.112 174.900 -0.008 0.000 0.978 74 G CA 0.354 45.466 45.100 0.020 0.000 0.632 74 G HN 0.491 nan 8.290 nan 0.000 0.537 75 I N 1.388 121.946 120.570 -0.020 0.000 2.378 75 I HA 0.409 4.580 4.170 0.001 0.000 0.291 75 I C 0.875 176.882 176.117 -0.182 0.000 0.992 75 I CA -1.532 59.728 61.300 -0.066 0.000 1.154 75 I CB 1.341 39.327 38.000 -0.024 0.000 1.315 75 I HN -0.020 nan 8.210 nan 0.000 0.448 76 I N 6.193 126.583 120.570 -0.300 0.000 2.680 76 I HA -0.091 4.079 4.170 0.001 0.000 0.286 76 I C 1.575 177.261 176.117 -0.718 0.000 1.144 76 I CA 0.445 61.382 61.300 -0.606 0.000 1.370 76 I CB 0.471 37.898 38.000 -0.954 0.000 1.420 76 I HN 0.777 nan 8.210 nan 0.000 0.540 77 T N 1.617 115.865 114.554 -0.511 0.000 3.056 77 T HA 0.017 4.368 4.350 0.001 0.000 0.243 77 T C 0.967 175.435 174.700 -0.387 0.000 0.995 77 T CA -0.150 61.733 62.100 -0.362 0.000 1.091 77 T CB 0.098 68.876 68.868 -0.151 0.000 0.990 77 T HN 0.436 nan 8.240 nan 0.000 0.464 78 N N 0.379 118.886 118.700 -0.321 0.000 2.521 78 N HA 0.132 4.873 4.740 0.001 0.000 0.236 78 N C -0.106 175.280 175.510 -0.207 0.000 1.067 78 N CA -0.479 52.461 53.050 -0.184 0.000 0.939 78 N CB 0.161 38.586 38.487 -0.104 0.000 1.201 78 N HN 0.506 nan 8.380 nan 0.000 0.511 79 W N 1.792 123.076 121.300 -0.027 0.000 2.354 79 W HA -0.155 4.505 4.660 0.001 0.000 0.315 79 W C 2.106 178.603 176.519 -0.037 0.000 1.206 79 W CA 0.752 58.079 57.345 -0.031 0.000 1.290 79 W CB -0.238 29.235 29.460 0.022 0.000 1.152 79 W HN 0.380 nan 8.180 nan 0.000 0.489 80 D N -0.434 120.098 120.400 0.220 0.000 2.144 80 D HA -0.181 4.460 4.640 0.001 0.000 0.199 80 D C 1.228 177.566 176.300 0.062 0.000 0.984 80 D CA 1.684 55.764 54.000 0.134 0.000 0.834 80 D CB -0.523 40.335 40.800 0.097 0.000 0.955 80 D HN 0.192 nan 8.370 nan 0.000 0.465 81 D N -0.627 119.779 120.400 0.010 0.000 2.144 81 D HA -0.095 4.545 4.640 0.001 0.000 0.199 81 D C 1.845 178.080 176.300 -0.107 0.000 0.984 81 D CA 0.704 54.676 54.000 -0.047 0.000 0.834 81 D CB -0.349 40.409 40.800 -0.071 0.000 0.955 81 D HN 0.157 nan 8.370 nan 0.000 0.465 82 M N 0.835 120.324 119.600 -0.186 0.000 2.067 82 M HA -0.136 4.345 4.480 0.001 0.000 0.260 82 M C 1.650 177.710 176.300 -0.401 0.000 1.069 82 M CA 1.559 56.588 55.300 -0.452 0.000 1.117 82 M CB -0.271 31.959 32.600 -0.616 0.000 1.334 82 M HN -0.027 nan 8.290 nan 0.000 0.407 83 E N -0.113 120.065 120.200 -0.037 0.000 2.086 83 E HA -0.301 4.050 4.350 0.001 0.000 0.200 83 E C 2.172 178.977 176.600 0.340 0.000 1.012 83 E CA 2.141 58.740 56.400 0.332 0.000 0.812 83 E CB -0.580 29.304 29.700 0.306 0.000 0.743 83 E HN 0.666 nan 8.360 nan 0.000 0.453 84 K N 1.813 122.303 120.400 0.150 0.000 1.987 84 K HA -0.193 4.127 4.320 0.001 0.000 0.216 84 K C 1.982 178.690 176.600 0.181 0.000 1.051 84 K CA 1.890 58.265 56.287 0.147 0.000 0.942 84 K CB -1.444 31.079 32.500 0.038 0.000 0.722 84 K HN 0.112 nan 8.250 nan 0.000 0.444 85 I N -1.258 119.317 120.570 0.010 0.000 2.185 85 I HA -0.332 3.839 4.170 0.001 0.000 0.246 85 I C 2.698 178.879 176.117 0.105 0.000 1.088 85 I CA 1.877 63.176 61.300 -0.000 0.000 1.347 85 I CB -0.642 37.254 38.000 -0.173 0.000 1.041 85 I HN 0.494 nan 8.210 nan 0.000 0.415 86 W N 0.824 122.130 121.300 0.008 0.000 2.379 86 W HA -0.184 4.477 4.660 0.001 0.000 0.307 86 W C 2.700 178.915 176.519 -0.507 0.000 1.200 86 W CA 1.481 58.573 57.345 -0.421 0.000 1.297 86 W CB -1.494 27.620 29.460 -0.577 0.000 1.140 86 W HN 0.315 nan 8.180 nan 0.000 0.507 87 H N -1.133 118.099 119.070 0.270 0.000 2.353 87 H HA -0.250 4.306 4.556 0.001 0.000 0.298 87 H C 2.510 178.049 175.328 0.352 0.000 1.103 87 H CA 2.617 58.986 56.048 0.534 0.000 1.293 87 H CB -0.547 29.614 29.762 0.666 0.000 1.372 87 H HN 0.029 nan 8.280 nan 0.000 0.501 88 H N -0.514 118.727 119.070 0.284 0.000 2.389 88 H HA -0.078 4.479 4.556 0.001 0.000 0.299 88 H C 1.622 176.940 175.328 -0.017 0.000 1.081 88 H CA 1.828 57.947 56.048 0.119 0.000 1.345 88 H CB -0.077 29.694 29.762 0.014 0.000 1.393 88 H HN 0.457 nan 8.280 nan 0.000 0.520 89 T N 1.010 115.639 114.554 0.124 0.000 2.674 89 T HA -0.120 4.231 4.350 0.001 0.000 0.265 89 T C 1.904 176.567 174.700 -0.063 0.000 1.039 89 T CA 1.628 63.764 62.100 0.059 0.000 1.150 89 T CB -0.789 68.125 68.868 0.078 0.000 0.864 89 T HN 0.214 nan 8.240 nan 0.000 0.427 90 F N 0.594 120.474 119.950 -0.117 0.000 1.980 90 F HA -0.106 4.422 4.527 0.001 0.000 0.298 90 F C 2.353 178.053 175.800 -0.166 0.000 1.255 90 F CA 1.154 58.995 58.000 -0.265 0.000 1.179 90 F CB -0.932 37.717 39.000 -0.584 0.000 0.957 90 F HN 0.071 nan 8.300 nan 0.000 0.507 91 Y N 0.557 120.965 120.300 0.179 0.000 2.405 91 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 91 Y C 1.604 177.484 175.900 -0.032 0.000 1.182 91 Y CA 0.890 58.999 58.100 0.016 0.000 1.312 91 Y CB -0.451 37.939 38.460 -0.117 0.000 0.971 91 Y HN 0.340 nan 8.280 nan 0.000 0.560 92 N N -2.683 116.029 118.700 0.019 0.000 2.039 92 N HA -0.035 4.706 4.740 0.001 0.000 0.228 92 N C 0.401 175.757 175.510 -0.258 0.000 1.369 92 N CA 0.189 53.170 53.050 -0.116 0.000 0.806 92 N CB -0.038 38.359 38.487 -0.150 0.000 1.190 92 N HN 0.100 nan 8.380 nan 0.000 0.506 93 E N 0.185 120.250 120.200 -0.225 0.000 2.434 93 E HA 0.356 4.707 4.350 0.001 0.000 0.207 93 E C 1.115 177.690 176.600 -0.041 0.000 0.929 93 E CA 0.289 56.575 56.400 -0.190 0.000 1.001 93 E CB 1.012 30.604 29.700 -0.181 0.000 1.016 93 E HN 0.346 nan 8.360 nan 0.000 0.502 94 L N -0.865 120.356 121.223 -0.004 0.000 2.803 94 L HA 0.281 4.622 4.340 0.001 0.000 0.246 94 L C 0.833 177.794 176.870 0.152 0.000 1.100 94 L CA 0.347 55.227 54.840 0.068 0.000 0.919 94 L CB 0.350 42.373 42.059 -0.060 0.000 1.285 94 L HN -0.082 nan 8.230 nan 0.000 0.522 95 R N 1.375 121.935 120.500 0.100 0.000 2.992 95 R HA -0.007 4.334 4.340 0.001 0.000 0.263 95 R C -0.500 175.901 176.300 0.168 0.000 0.902 95 R CA 0.911 57.087 56.100 0.127 0.000 0.667 95 R CB -3.210 27.148 30.300 0.097 0.000 1.504 95 R HN 0.451 nan 8.270 nan 0.000 0.489 96 V N -3.484 116.530 119.914 0.167 0.000 3.206 96 V HA 0.998 5.119 4.120 0.001 0.000 0.305 96 V C 0.240 176.408 176.094 0.123 0.000 1.257 96 V CA -0.889 61.518 62.300 0.178 0.000 1.057 96 V CB 2.311 34.198 31.823 0.106 0.000 1.075 96 V HN 1.956 nan 8.190 nan 0.000 0.443 97 A N 2.251 125.167 122.820 0.160 0.000 2.260 97 A HA 0.773 5.094 4.320 0.001 0.000 0.312 97 A C -1.277 176.213 177.584 -0.155 0.000 1.321 97 A CA -1.561 50.508 52.037 0.054 0.000 0.928 97 A CB 0.474 19.523 19.000 0.083 0.000 1.158 97 A HN 0.792 nan 8.150 nan 0.000 0.542 98 P HA -0.214 nan 4.420 nan 0.000 0.218 98 P C 0.575 177.666 177.300 -0.348 0.000 1.146 98 P CA 1.422 64.036 63.100 -0.809 0.000 0.813 98 P CB 0.248 31.152 31.700 -1.327 0.000 0.778 99 E N 0.093 120.181 120.200 -0.186 0.000 2.333 99 E HA -0.066 4.284 4.350 0.001 0.000 0.198 99 E C 1.637 178.149 176.600 -0.146 0.000 1.007 99 E CA 1.535 57.872 56.400 -0.105 0.000 0.845 99 E CB -0.879 28.801 29.700 -0.033 0.000 0.766 99 E HN 0.456 nan 8.360 nan 0.000 0.507 100 E N 0.545 120.611 120.200 -0.224 0.000 3.157 100 E HA 0.266 4.616 4.350 0.001 0.000 0.203 100 E C -0.931 175.334 176.600 -0.559 0.000 0.982 100 E CA -0.419 55.777 56.400 -0.340 0.000 1.217 100 E CB -0.390 29.099 29.700 -0.352 0.000 1.123 100 E HN 0.406 nan 8.360 nan 0.000 0.457 101 H N -0.513 118.435 119.070 -0.202 0.000 3.083 101 H HA 0.387 4.944 4.556 0.001 0.000 0.339 101 H C -2.939 172.202 175.328 -0.311 0.000 1.020 101 H CA -1.842 54.077 56.048 -0.214 0.000 1.360 101 H CB 2.831 32.492 29.762 -0.167 0.000 1.811 101 H HN 0.112 nan 8.280 nan 0.000 0.493 102 P HA 0.141 nan 4.420 nan 0.000 0.279 102 P C -0.777 176.258 177.300 -0.441 0.000 1.239 102 P CA -0.337 62.341 63.100 -0.703 0.000 0.789 102 P CB 1.066 31.941 31.700 -1.375 0.000 0.933 103 T N 3.621 118.025 114.554 -0.250 0.000 2.809 103 T HA 0.393 4.744 4.350 0.001 0.000 0.284 103 T C -0.570 174.397 174.700 0.444 0.000 0.992 103 T CA -0.392 61.771 62.100 0.105 0.000 0.957 103 T CB 0.475 69.317 68.868 -0.043 0.000 0.942 103 T HN 0.107 nan 8.240 nan 0.000 0.439 104 L N 4.843 126.297 121.223 0.386 0.000 2.257 104 L HA 0.540 4.881 4.340 0.001 0.000 0.290 104 L C -1.002 175.900 176.870 0.053 0.000 1.044 104 L CA -0.406 54.578 54.840 0.240 0.000 0.810 104 L CB 0.250 42.371 42.059 0.104 0.000 1.193 104 L HN 0.593 nan 8.230 nan 0.000 0.425 105 L N 4.435 125.674 121.223 0.027 0.000 2.322 105 L HA 0.508 4.849 4.340 0.001 0.000 0.281 105 L C 0.381 177.244 176.870 -0.011 0.000 1.014 105 L CA -0.764 54.056 54.840 -0.033 0.000 0.815 105 L CB 1.914 43.912 42.059 -0.100 0.000 1.247 105 L HN 0.652 nan 8.230 nan 0.000 0.421 106 T N -0.494 114.061 114.554 0.002 0.000 2.868 106 T HA 0.378 4.729 4.350 0.001 0.000 0.292 106 T C -0.311 174.389 174.700 -0.000 0.000 1.028 106 T CA -0.637 61.455 62.100 -0.013 0.000 1.059 106 T CB 2.219 71.087 68.868 0.001 0.000 0.991 106 T HN 0.678 nan 8.240 nan 0.000 0.531 107 E N -0.266 119.914 120.200 -0.033 0.000 2.390 107 E HA 0.542 4.893 4.350 0.001 0.000 0.277 107 E C -1.303 175.256 176.600 -0.069 0.000 0.939 107 E CA -1.219 55.164 56.400 -0.028 0.000 0.769 107 E CB 2.181 31.857 29.700 -0.041 0.000 1.251 107 E HN 0.942 nan 8.360 nan 0.000 0.450 108 A N 3.465 126.247 122.820 -0.063 0.000 2.340 108 A HA 0.530 4.851 4.320 0.001 0.000 0.268 108 A C -2.438 175.044 177.584 -0.171 0.000 1.100 108 A CA -1.370 50.588 52.037 -0.132 0.000 0.803 108 A CB 0.249 19.205 19.000 -0.072 0.000 1.043 108 A HN 0.371 nan 8.150 nan 0.000 0.488 109 P HA 0.190 nan 4.420 nan 0.000 0.264 109 P C 0.086 177.329 177.300 -0.095 0.000 1.193 109 P CA 0.500 63.434 63.100 -0.277 0.000 0.763 109 P CB 0.143 31.515 31.700 -0.547 0.000 0.810 110 L N -0.892 120.316 121.223 -0.025 0.000 4.232 110 L HA -0.297 4.044 4.340 0.001 0.000 0.415 110 L C 0.522 177.415 176.870 0.039 0.000 1.168 110 L CA 0.044 54.901 54.840 0.028 0.000 0.966 110 L CB -2.324 39.772 42.059 0.060 0.000 2.052 110 L HN 0.483 nan 8.230 nan 0.000 0.887 111 N N 1.571 120.284 118.700 0.022 0.000 2.454 111 N HA 0.257 4.998 4.740 0.001 0.000 0.260 111 N C -1.983 173.577 175.510 0.083 0.000 1.218 111 N CA -0.747 52.334 53.050 0.052 0.000 0.904 111 N CB 0.759 39.270 38.487 0.042 0.000 1.065 111 N HN -0.068 nan 8.380 nan 0.000 0.462 112 P HA 0.018 nan 4.420 nan 0.000 0.267 112 P C 0.416 177.810 177.300 0.157 0.000 1.201 112 P CA 0.169 63.340 63.100 0.118 0.000 0.775 112 P CB 0.429 32.206 31.700 0.129 0.000 0.854 113 K N 2.144 122.630 120.400 0.144 0.000 2.032 113 K HA -0.190 4.130 4.320 0.001 0.000 0.209 113 K C 2.062 178.813 176.600 0.252 0.000 1.048 113 K CA 2.319 58.742 56.287 0.227 0.000 0.927 113 K CB -1.693 30.815 32.500 0.014 0.000 0.712 113 K HN 0.550 nan 8.250 nan 0.000 0.441 114 A N 1.760 124.681 122.820 0.167 0.000 1.842 114 A HA -0.287 4.034 4.320 0.001 0.000 0.217 114 A C 2.223 179.927 177.584 0.200 0.000 1.206 114 A CA 1.984 54.111 52.037 0.151 0.000 0.630 114 A CB -0.905 18.175 19.000 0.133 0.000 0.839 114 A HN 0.689 nan 8.150 nan 0.000 0.447 115 N N -0.648 118.231 118.700 0.298 0.000 2.405 115 N HA -0.217 4.524 4.740 0.001 0.000 0.189 115 N C 1.840 177.596 175.510 0.410 0.000 1.021 115 N CA 1.593 54.944 53.050 0.501 0.000 0.891 115 N CB -0.142 38.567 38.487 0.371 0.000 0.955 115 N HN 0.654 nan 8.380 nan 0.000 0.443 116 R N 0.467 121.117 120.500 0.251 0.000 2.087 116 R HA 0.079 4.420 4.340 0.001 0.000 0.213 116 R C 1.806 178.178 176.300 0.120 0.000 1.137 116 R CA 0.351 56.551 56.100 0.166 0.000 1.022 116 R CB 0.008 30.356 30.300 0.081 0.000 0.920 116 R HN 0.131 nan 8.270 nan 0.000 0.451 117 E N 0.614 120.891 120.200 0.128 0.000 2.160 117 E HA -0.263 4.088 4.350 0.001 0.000 0.195 117 E C 1.662 178.310 176.600 0.080 0.000 0.991 117 E CA 1.440 57.911 56.400 0.117 0.000 0.810 117 E CB 0.126 29.921 29.700 0.158 0.000 0.742 117 E HN 0.164 nan 8.360 nan 0.000 0.466 118 K N 0.784 121.184 120.400 -0.000 0.000 1.967 118 K HA -0.150 4.170 4.320 0.001 0.000 0.212 118 K C 2.055 178.642 176.600 -0.023 0.000 1.044 118 K CA 1.519 57.677 56.287 -0.215 0.000 0.942 118 K CB -0.111 31.897 32.500 -0.820 0.000 0.726 118 K HN -0.040 nan 8.250 nan 0.000 0.440 119 M N 0.495 120.210 119.600 0.192 0.000 2.190 119 M HA -0.317 4.164 4.480 0.001 0.000 0.252 119 M C 2.180 178.564 176.300 0.139 0.000 1.076 119 M CA 2.547 58.079 55.300 0.386 0.000 1.079 119 M CB -1.375 31.434 32.600 0.348 0.000 1.303 119 M HN 0.339 nan 8.290 nan 0.000 0.412 120 T N -0.255 114.352 114.554 0.088 0.000 2.580 120 T HA -0.272 4.079 4.350 0.001 0.000 0.265 120 T C 1.683 176.445 174.700 0.104 0.000 1.063 120 T CA 2.045 64.178 62.100 0.056 0.000 1.170 120 T CB -0.438 68.532 68.868 0.171 0.000 0.863 120 T HN 0.378 nan 8.240 nan 0.000 0.418 121 Q N 0.469 120.402 119.800 0.221 0.000 2.028 121 Q HA -0.179 4.161 4.340 0.001 0.000 0.213 121 Q C 2.122 178.230 176.000 0.179 0.000 1.017 121 Q CA 2.051 58.020 55.803 0.276 0.000 0.875 121 Q CB -0.652 28.198 28.738 0.187 0.000 0.962 121 Q HN 0.582 nan 8.270 nan 0.000 0.413 122 I N -0.470 120.206 120.570 0.176 0.000 2.064 122 I HA -0.463 3.708 4.170 0.001 0.000 0.234 122 I C 2.246 178.533 176.117 0.283 0.000 1.019 122 I CA 1.674 63.134 61.300 0.266 0.000 1.301 122 I CB -0.595 37.693 38.000 0.479 0.000 1.017 122 I HN 0.396 nan 8.210 nan 0.000 0.392 123 M N 0.013 119.728 119.600 0.192 0.000 2.345 123 M HA -0.302 4.179 4.480 0.001 0.000 0.253 123 M C 2.313 178.642 176.300 0.048 0.000 1.068 123 M CA 2.166 57.513 55.300 0.078 0.000 1.069 123 M CB -1.823 30.548 32.600 -0.381 0.000 1.292 123 M HN 0.211 nan 8.290 nan 0.000 0.430 124 F N 0.563 120.464 119.950 -0.080 0.000 1.983 124 F HA -0.203 4.324 4.527 0.001 0.000 0.295 124 F C 2.683 178.437 175.800 -0.077 0.000 1.197 124 F CA 1.138 59.014 58.000 -0.207 0.000 1.165 124 F CB -0.625 37.958 39.000 -0.696 0.000 0.970 124 F HN 0.228 nan 8.300 nan 0.000 0.488 125 E N -0.179 120.125 120.200 0.174 0.000 2.108 125 E HA -0.245 4.106 4.350 0.001 0.000 0.203 125 E C 2.033 178.664 176.600 0.051 0.000 1.022 125 E CA 2.282 58.754 56.400 0.120 0.000 0.823 125 E CB -0.927 28.848 29.700 0.125 0.000 0.744 125 E HN 0.438 nan 8.360 nan 0.000 0.456 126 T N -0.001 114.553 114.554 0.001 0.000 2.866 126 T HA 0.011 4.362 4.350 0.001 0.000 0.250 126 T C 1.469 175.968 174.700 -0.335 0.000 1.033 126 T CA 0.763 62.732 62.100 -0.219 0.000 1.145 126 T CB -0.158 68.461 68.868 -0.414 0.000 0.866 126 T HN 0.055 nan 8.240 nan 0.000 0.434 127 F N 1.308 121.342 119.950 0.141 0.000 2.746 127 F HA 0.378 4.905 4.527 0.001 0.000 0.297 127 F C 1.069 176.854 175.800 -0.026 0.000 1.113 127 F CA -0.440 57.599 58.000 0.065 0.000 1.367 127 F CB -0.572 38.453 39.000 0.042 0.000 1.111 127 F HN 0.101 nan 8.300 nan 0.000 0.590 128 N N 1.230 120.027 118.700 0.162 0.000 2.727 128 N HA -0.150 4.591 4.740 0.001 0.000 0.249 128 N C -0.185 175.358 175.510 0.054 0.000 1.048 128 N CA 0.334 53.458 53.050 0.123 0.000 0.714 128 N CB -1.430 37.109 38.487 0.087 0.000 0.959 128 N HN 0.187 nan 8.380 nan 0.000 0.544 129 V N -1.677 118.224 119.914 -0.021 0.000 3.096 129 V HA 0.141 4.261 4.120 0.001 0.000 0.306 129 V C -0.384 175.685 176.094 -0.043 0.000 1.088 129 V CA -0.799 61.411 62.300 -0.149 0.000 1.129 129 V CB 0.603 32.254 31.823 -0.286 0.000 1.014 129 V HN -0.002 nan 8.190 nan 0.000 0.486 130 P HA 0.104 nan 4.420 nan 0.000 0.216 130 P C 0.362 177.701 177.300 0.065 0.000 1.153 130 P CA 2.007 65.089 63.100 -0.029 0.000 0.844 130 P CB 0.312 31.935 31.700 -0.128 0.000 0.787 131 A N -1.060 121.717 122.820 -0.071 0.000 2.612 131 A HA 0.768 5.089 4.320 0.001 0.000 0.293 131 A C -0.711 176.799 177.584 -0.123 0.000 1.075 131 A CA -0.499 51.553 52.037 0.024 0.000 0.680 131 A CB 1.554 20.529 19.000 -0.042 0.000 1.279 131 A HN 0.122 nan 8.150 nan 0.000 0.411 132 M N 0.141 119.878 119.600 0.228 0.000 3.213 132 M HA 0.823 5.304 4.480 0.001 0.000 0.278 132 M C -2.331 174.383 176.300 0.690 0.000 1.332 132 M CA -0.439 55.129 55.300 0.447 0.000 0.810 132 M CB 1.522 34.052 32.600 -0.116 0.000 1.676 132 M HN 1.541 nan 8.290 nan 0.000 0.463 133 Y N -0.103 120.358 120.300 0.269 0.000 2.620 133 Y HA 0.620 5.171 4.550 0.001 0.000 0.331 133 Y C -2.243 173.627 175.900 -0.049 0.000 1.173 133 Y CA -0.643 57.450 58.100 -0.011 0.000 1.076 133 Y CB 1.507 39.780 38.460 -0.312 0.000 1.336 133 Y HN 0.589 nan 8.280 nan 0.000 0.459 134 V N 3.754 123.288 119.914 -0.634 0.000 2.487 134 V HA 0.971 5.092 4.120 0.001 0.000 0.298 134 V C -0.412 175.372 176.094 -0.517 0.000 1.028 134 V CA -0.253 61.813 62.300 -0.390 0.000 0.860 134 V CB 1.039 32.675 31.823 -0.311 0.000 0.991 134 V HN 0.989 nan 8.190 nan 0.000 0.427 135 A N 4.661 127.425 122.820 -0.092 0.000 2.413 135 A HA 0.852 5.173 4.320 0.001 0.000 0.307 135 A C -0.617 176.912 177.584 -0.093 0.000 1.087 135 A CA -0.767 51.277 52.037 0.011 0.000 0.750 135 A CB 1.246 20.334 19.000 0.146 0.000 1.296 135 A HN 0.666 nan 8.150 nan 0.000 0.423 136 I N 2.546 123.038 120.570 -0.128 0.000 2.517 136 I HA -0.032 4.138 4.170 0.001 0.000 0.285 136 I C 1.535 177.551 176.117 -0.168 0.000 1.106 136 I CA 0.605 61.816 61.300 -0.148 0.000 1.402 136 I CB 0.430 38.337 38.000 -0.156 0.000 1.399 136 I HN 0.911 nan 8.210 nan 0.000 0.535 137 Q N 5.540 125.255 119.800 -0.142 0.000 1.998 137 Q HA -0.265 4.076 4.340 0.001 0.000 0.209 137 Q C 2.175 178.092 176.000 -0.138 0.000 1.002 137 Q CA 2.553 58.279 55.803 -0.128 0.000 0.858 137 Q CB -0.099 28.576 28.738 -0.105 0.000 0.932 137 Q HN 0.875 nan 8.270 nan 0.000 0.416 138 A N 0.360 123.098 122.820 -0.135 0.000 1.917 138 A HA -0.196 4.125 4.320 0.001 0.000 0.219 138 A C 2.380 179.883 177.584 -0.136 0.000 1.182 138 A CA 1.758 53.731 52.037 -0.108 0.000 0.633 138 A CB -0.958 17.989 19.000 -0.089 0.000 0.819 138 A HN 0.241 nan 8.150 nan 0.000 0.448 139 V N 0.137 119.931 119.914 -0.200 0.000 2.231 139 V HA -0.329 3.792 4.120 0.001 0.000 0.248 139 V C 2.593 178.363 176.094 -0.540 0.000 1.054 139 V CA 2.242 64.342 62.300 -0.333 0.000 1.015 139 V CB -0.926 30.643 31.823 -0.423 0.000 0.638 139 V HN 0.605 nan 8.190 nan 0.000 0.444 140 L N -0.267 120.643 121.223 -0.521 0.000 1.971 140 L HA -0.243 4.098 4.340 0.001 0.000 0.215 140 L C 2.737 179.479 176.870 -0.214 0.000 1.072 140 L CA 2.062 56.625 54.840 -0.461 0.000 0.758 140 L CB -0.968 40.902 42.059 -0.315 0.000 0.889 140 L HN 0.343 nan 8.230 nan 0.000 0.433 141 S N -0.183 115.433 115.700 -0.141 0.000 2.399 141 S HA -0.262 4.209 4.470 0.001 0.000 0.235 141 S C 1.839 176.432 174.600 -0.012 0.000 1.063 141 S CA 2.074 60.243 58.200 -0.052 0.000 1.070 141 S CB -0.343 62.831 63.200 -0.044 0.000 0.904 141 S HN 0.299 nan 8.310 nan 0.000 0.456 142 L N 0.424 121.637 121.223 -0.018 0.000 2.023 142 L HA 0.031 4.372 4.340 0.001 0.000 0.205 142 L C 1.918 178.886 176.870 0.163 0.000 1.073 142 L CA 1.898 56.779 54.840 0.068 0.000 0.745 142 L CB -1.267 40.846 42.059 0.089 0.000 0.900 142 L HN 0.318 nan 8.230 nan 0.000 0.435 143 Y N 0.532 120.803 120.300 -0.048 0.000 2.193 143 Y HA -0.143 4.407 4.550 0.001 0.000 0.285 143 Y C 2.404 178.274 175.900 -0.051 0.000 1.166 143 Y CA 0.647 58.711 58.100 -0.060 0.000 1.181 143 Y CB -1.496 36.903 38.460 -0.102 0.000 0.976 143 Y HN 0.342 nan 8.280 nan 0.000 0.520 144 A N -0.646 122.238 122.820 0.108 0.000 2.268 144 A HA 0.197 4.517 4.320 0.001 0.000 0.221 144 A C 1.384 179.000 177.584 0.054 0.000 1.287 144 A CA 0.927 52.998 52.037 0.057 0.000 0.902 144 A CB -0.902 18.120 19.000 0.036 0.000 0.877 144 A HN 0.348 nan 8.150 nan 0.000 0.487 145 S N -4.104 111.632 115.700 0.060 0.000 2.993 145 S HA 0.461 4.932 4.470 0.001 0.000 0.257 145 S C 1.187 175.812 174.600 0.041 0.000 0.997 145 S CA 0.831 59.060 58.200 0.049 0.000 1.191 145 S CB -0.255 62.975 63.200 0.051 0.000 1.143 145 S HN 1.840 nan 8.310 nan 0.000 0.655 146 G N 2.530 111.352 108.800 0.035 0.000 4.365 146 G HA2 -0.312 3.649 3.960 0.001 0.000 0.214 146 G HA3 -0.312 3.649 3.960 0.001 0.000 0.214 146 G C 0.069 174.971 174.900 0.005 0.000 1.450 146 G CA -0.135 44.972 45.100 0.011 0.000 0.937 146 G HN 0.694 nan 8.290 nan 0.000 0.625 147 R N 0.906 121.425 120.500 0.031 0.000 2.547 147 R HA 0.348 4.688 4.340 0.001 0.000 0.269 147 R C 1.560 177.883 176.300 0.037 0.000 0.968 147 R CA 1.332 57.456 56.100 0.041 0.000 1.101 147 R CB 0.261 30.600 30.300 0.065 0.000 0.898 147 R HN 0.589 nan 8.270 nan 0.000 0.416 148 T N -0.461 114.103 114.554 0.016 0.000 2.971 148 T HA 0.148 4.498 4.350 0.001 0.000 0.252 148 T C 0.037 174.793 174.700 0.092 0.000 1.022 148 T CA 0.393 62.485 62.100 -0.014 0.000 0.980 148 T CB 0.471 69.288 68.868 -0.085 0.000 1.044 148 T HN 0.510 nan 8.240 nan 0.000 0.501 149 T N 0.841 115.461 114.554 0.111 0.000 2.886 149 T HA 0.722 5.073 4.350 0.001 0.000 0.292 149 T C -0.314 174.471 174.700 0.141 0.000 1.012 149 T CA -0.148 62.062 62.100 0.184 0.000 0.982 149 T CB 1.590 70.620 68.868 0.270 0.000 1.018 149 T HN 0.590 nan 8.240 nan 0.000 0.451 150 G N 1.345 110.222 108.800 0.128 0.000 2.324 150 G HA2 0.444 4.405 3.960 0.001 0.000 0.293 150 G HA3 0.444 4.405 3.960 0.001 0.000 0.293 150 G C -2.197 172.725 174.900 0.036 0.000 1.297 150 G CA -0.774 44.367 45.100 0.068 0.000 0.853 150 G HN 0.825 nan 8.290 nan 0.000 0.535 151 I N 0.934 121.503 120.570 -0.000 0.000 2.439 151 I HA 0.583 4.754 4.170 0.001 0.000 0.285 151 I C -0.393 175.713 176.117 -0.019 0.000 1.021 151 I CA -0.893 60.391 61.300 -0.027 0.000 1.091 151 I CB 1.427 39.380 38.000 -0.078 0.000 1.242 151 I HN 0.384 nan 8.210 nan 0.000 0.439 152 V N 7.400 127.305 119.914 -0.014 0.000 2.863 152 V HA 0.371 4.492 4.120 0.001 0.000 0.307 152 V C -0.405 175.681 176.094 -0.014 0.000 1.061 152 V CA -0.646 61.648 62.300 -0.009 0.000 1.024 152 V CB 1.798 33.614 31.823 -0.012 0.000 1.049 152 V HN 0.556 nan 8.190 nan 0.000 0.471 153 L N 3.028 124.247 121.223 -0.007 0.000 2.442 153 L HA 0.536 4.876 4.340 0.001 0.000 0.261 153 L C -0.875 175.996 176.870 0.002 0.000 1.000 153 L CA -0.027 54.807 54.840 -0.009 0.000 0.882 153 L CB 1.235 43.284 42.059 -0.016 0.000 1.207 153 L HN 0.662 nan 8.230 nan 0.000 0.443 154 D N 2.564 122.973 120.400 0.015 0.000 2.454 154 D HA 0.246 4.886 4.640 0.001 0.000 0.225 154 D C -1.007 175.312 176.300 0.032 0.000 1.081 154 D CA 0.214 54.226 54.000 0.020 0.000 0.864 154 D CB 1.300 42.109 40.800 0.015 0.000 1.040 154 D HN 0.377 nan 8.370 nan 0.000 0.517 155 S N 2.645 118.355 115.700 0.017 0.000 2.532 155 S HA 0.627 5.097 4.470 0.001 0.000 0.318 155 S C 0.553 175.163 174.600 0.016 0.000 1.083 155 S CA -0.549 57.660 58.200 0.015 0.000 1.131 155 S CB 0.587 63.792 63.200 0.009 0.000 0.973 155 S HN 0.511 nan 8.310 nan 0.000 0.468 156 G N 2.955 111.764 108.800 0.014 0.000 3.286 156 G HA2 0.152 4.112 3.960 0.001 0.000 0.173 156 G HA3 0.152 4.112 3.960 0.001 0.000 0.173 156 G C 0.419 175.309 174.900 -0.017 0.000 1.704 156 G CA 0.289 45.386 45.100 -0.006 0.000 1.041 156 G HN 0.629 nan 8.290 nan 0.000 0.561 157 D N -1.755 118.623 120.400 -0.038 0.000 2.431 157 D HA 0.131 4.772 4.640 0.001 0.000 0.235 157 D C 2.228 178.474 176.300 -0.090 0.000 0.980 157 D CA 1.151 55.113 54.000 -0.063 0.000 0.912 157 D CB -0.073 40.676 40.800 -0.084 0.000 1.056 157 D HN 0.361 nan 8.370 nan 0.000 0.494 158 G N -0.202 108.539 108.800 -0.098 0.000 3.020 158 G HA2 0.377 4.338 3.960 0.001 0.000 0.217 158 G HA3 0.377 4.338 3.960 0.001 0.000 0.217 158 G C -0.001 174.926 174.900 0.045 0.000 1.144 158 G CA 0.505 45.527 45.100 -0.131 0.000 0.760 158 G HN 0.287 nan 8.290 nan 0.000 0.548 159 V N -0.391 119.556 119.914 0.055 0.000 3.279 159 V HA 0.699 4.820 4.120 0.001 0.000 0.281 159 V C -1.753 174.370 176.094 0.047 0.000 1.601 159 V CA 0.083 62.426 62.300 0.071 0.000 1.044 159 V CB 1.817 33.708 31.823 0.113 0.000 1.205 159 V HN 0.518 nan 8.190 nan 0.000 0.464 160 T N 1.164 115.701 114.554 -0.029 0.000 2.916 160 T HA 0.841 5.192 4.350 0.001 0.000 0.298 160 T C -0.993 173.647 174.700 -0.100 0.000 1.031 160 T CA -0.365 61.730 62.100 -0.009 0.000 0.993 160 T CB 1.469 70.306 68.868 -0.052 0.000 1.045 160 T HN 0.948 nan 8.240 nan 0.000 0.454 161 H N 1.449 120.482 119.070 -0.062 0.000 2.771 161 H HA 0.704 5.261 4.556 0.001 0.000 0.344 161 H C -0.193 175.090 175.328 -0.076 0.000 1.260 161 H CA -0.882 55.125 56.048 -0.069 0.000 1.276 161 H CB 1.447 31.175 29.762 -0.058 0.000 1.881 161 H HN 0.558 nan 8.280 nan 0.000 0.615 162 N N 0.530 119.278 118.700 0.080 0.000 2.461 162 N HA 0.330 5.071 4.740 0.001 0.000 0.284 162 N C -1.704 173.804 175.510 -0.003 0.000 1.049 162 N CA -0.272 52.775 53.050 -0.005 0.000 0.889 162 N CB 2.253 40.701 38.487 -0.065 0.000 1.365 162 N HN 0.162 nan 8.380 nan 0.000 0.499 163 V N 3.795 123.698 119.914 -0.019 0.000 2.525 163 V HA 0.512 4.633 4.120 0.001 0.000 0.299 163 V C -2.358 173.714 176.094 -0.036 0.000 1.034 163 V CA -1.474 60.807 62.300 -0.030 0.000 0.863 163 V CB 2.445 34.250 31.823 -0.030 0.000 0.999 163 V HN 0.473 nan 8.190 nan 0.000 0.423 164 P HA 0.625 nan 4.420 nan 0.000 0.300 164 P C -1.133 176.179 177.300 0.020 0.000 1.326 164 P CA -0.415 62.661 63.100 -0.041 0.000 0.844 164 P CB 1.937 33.581 31.700 -0.093 0.000 0.992 165 I N 3.369 123.982 120.570 0.072 0.000 2.498 165 I HA 0.365 4.536 4.170 0.001 0.000 0.290 165 I C -0.583 175.698 176.117 0.273 0.000 1.032 165 I CA -1.095 60.297 61.300 0.154 0.000 1.073 165 I CB 2.630 40.708 38.000 0.131 0.000 1.251 165 I HN 0.355 nan 8.210 nan 0.000 0.426 166 Y N 3.950 124.332 120.300 0.136 0.000 2.369 166 Y HA 0.375 4.926 4.550 0.001 0.000 0.337 166 Y C 0.893 176.890 175.900 0.162 0.000 0.961 166 Y CA -0.214 57.958 58.100 0.121 0.000 1.186 166 Y CB 1.239 39.751 38.460 0.086 0.000 1.139 166 Y HN 0.881 nan 8.280 nan 0.000 0.494 167 E N 3.078 123.239 120.200 -0.064 0.000 2.228 167 E HA -0.211 4.139 4.350 0.001 0.000 0.213 167 E C 0.857 177.525 176.600 0.113 0.000 1.282 167 E CA 1.241 57.531 56.400 -0.184 0.000 0.707 167 E CB -2.398 26.955 29.700 -0.579 0.000 1.150 167 E HN 1.867 nan 8.360 nan 0.000 0.362 168 G N -2.015 106.916 108.800 0.218 0.000 2.143 168 G HA2 -0.146 3.814 3.960 0.001 0.000 0.248 168 G HA3 -0.146 3.814 3.960 0.001 0.000 0.248 168 G C -0.005 175.065 174.900 0.284 0.000 0.991 168 G CA 0.665 45.955 45.100 0.316 0.000 0.689 168 G HN 1.435 nan 8.290 nan 0.000 0.522 169 Y N 0.386 120.754 120.300 0.114 0.000 2.332 169 Y HA 0.674 5.225 4.550 0.001 0.000 0.326 169 Y C 0.572 176.538 175.900 0.110 0.000 0.978 169 Y CA -1.059 57.105 58.100 0.106 0.000 1.205 169 Y CB 1.444 39.959 38.460 0.092 0.000 1.131 169 Y HN 0.526 nan 8.280 nan 0.000 0.462 170 A N 4.053 126.956 122.820 0.137 0.000 2.511 170 A HA 0.311 4.631 4.320 0.001 0.000 0.242 170 A C -0.063 177.602 177.584 0.135 0.000 1.069 170 A CA -0.244 51.847 52.037 0.091 0.000 0.763 170 A CB 0.021 19.029 19.000 0.013 0.000 1.001 170 A HN 0.856 nan 8.150 nan 0.000 0.498 171 L N 5.894 127.172 121.223 0.091 0.000 2.399 171 L HA 0.156 4.496 4.340 0.001 0.000 0.257 171 L C -1.082 175.794 176.870 0.010 0.000 1.236 171 L CA -1.447 53.451 54.840 0.097 0.000 1.144 171 L CB 0.095 42.153 42.059 -0.002 0.000 1.379 171 L HN 0.664 nan 8.230 nan 0.000 0.414 172 P HA -0.358 nan 4.420 nan 0.000 0.214 172 P C 1.447 178.784 177.300 0.061 0.000 0.989 172 P CA 2.242 65.407 63.100 0.110 0.000 1.008 172 P CB -0.355 31.440 31.700 0.157 0.000 0.747 173 H N 0.513 119.594 119.070 0.019 0.000 2.368 173 H HA -0.124 4.432 4.556 0.001 0.000 0.292 173 H C 1.259 176.584 175.328 -0.005 0.000 1.117 173 H CA 2.037 58.088 56.048 0.005 0.000 1.231 173 H CB -1.601 28.162 29.762 0.001 0.000 1.359 173 H HN 0.240 nan 8.280 nan 0.000 0.490 174 A N 1.672 124.000 122.820 -0.819 0.000 2.840 174 A HA 0.439 4.760 4.320 0.001 0.000 0.269 174 A C 0.534 177.965 177.584 -0.254 0.000 1.439 174 A CA -0.422 51.294 52.037 -0.535 0.000 1.083 174 A CB -0.859 17.725 19.000 -0.694 0.000 1.019 174 A HN 0.321 nan 8.150 nan 0.000 0.607 175 I N 0.186 120.670 120.570 -0.144 0.000 2.525 175 I HA 0.389 4.559 4.170 0.001 0.000 0.301 175 I C -0.380 175.709 176.117 -0.047 0.000 0.992 175 I CA -0.630 60.632 61.300 -0.064 0.000 1.162 175 I CB 1.857 39.857 38.000 0.001 0.000 1.332 175 I HN 0.152 nan 8.210 nan 0.000 0.458 176 M N 5.644 125.220 119.600 -0.041 0.000 2.078 176 M HA 0.337 4.817 4.480 0.001 0.000 0.320 176 M C -0.436 175.757 176.300 -0.178 0.000 0.969 176 M CA -0.426 54.817 55.300 -0.095 0.000 0.929 176 M CB 1.093 33.625 32.600 -0.113 0.000 1.504 176 M HN 0.486 nan 8.290 nan 0.000 0.419 177 R N 3.779 124.125 120.500 -0.256 0.000 2.204 177 R HA 0.499 4.840 4.340 0.001 0.000 0.341 177 R C -1.476 174.597 176.300 -0.378 0.000 1.035 177 R CA -0.569 55.218 56.100 -0.522 0.000 0.887 177 R CB 0.569 30.638 30.300 -0.385 0.000 1.114 177 R HN 0.547 nan 8.270 nan 0.000 0.473 178 L N 4.741 125.735 121.223 -0.382 0.000 2.276 178 L HA 0.349 4.690 4.340 0.001 0.000 0.286 178 L C -0.591 176.148 176.870 -0.218 0.000 1.024 178 L CA -0.113 54.574 54.840 -0.255 0.000 0.826 178 L CB 1.496 43.428 42.059 -0.212 0.000 1.211 178 L HN 0.630 nan 8.230 nan 0.000 0.422 179 D N 3.457 123.732 120.400 -0.208 0.000 2.370 179 D HA 0.036 4.677 4.640 0.001 0.000 0.256 179 D C -0.288 175.989 176.300 -0.039 0.000 1.197 179 D CA 0.597 54.497 54.000 -0.166 0.000 0.922 179 D CB -0.284 40.316 40.800 -0.333 0.000 0.911 179 D HN 0.337 nan 8.370 nan 0.000 0.517 180 L N -0.174 121.006 121.223 -0.071 0.000 2.298 180 L HA 0.696 5.036 4.340 0.001 0.000 0.284 180 L C -0.495 176.348 176.870 -0.045 0.000 1.013 180 L CA -0.587 54.218 54.840 -0.058 0.000 0.824 180 L CB 0.908 42.903 42.059 -0.107 0.000 1.221 180 L HN -0.083 nan 8.230 nan 0.000 0.418 181 A N 3.527 126.336 122.820 -0.018 0.000 3.005 181 A HA 0.748 5.068 4.320 0.001 0.000 0.282 181 A C 0.972 178.559 177.584 0.006 0.000 1.218 181 A CA -0.078 51.954 52.037 -0.009 0.000 0.703 181 A CB -0.219 18.777 19.000 -0.007 0.000 1.387 181 A HN 0.880 nan 8.150 nan 0.000 0.592 182 G N 0.007 108.816 108.800 0.015 0.000 2.721 182 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 182 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 182 G C 1.461 176.370 174.900 0.014 0.000 1.265 182 G CA 1.591 46.709 45.100 0.031 0.000 0.796 182 G HN 0.755 nan 8.290 nan 0.000 0.620 183 R N 0.680 121.161 120.500 -0.032 0.000 2.148 183 R HA -0.154 4.186 4.340 0.001 0.000 0.230 183 R C 2.408 178.706 176.300 -0.004 0.000 1.120 183 R CA 2.098 58.177 56.100 -0.036 0.000 0.902 183 R CB -1.021 29.218 30.300 -0.102 0.000 0.839 183 R HN 0.404 nan 8.270 nan 0.000 0.431 184 D N 0.507 120.898 120.400 -0.015 0.000 2.263 184 D HA -0.236 4.404 4.640 0.001 0.000 0.193 184 D C 1.726 178.051 176.300 0.041 0.000 1.013 184 D CA 1.298 55.303 54.000 0.008 0.000 0.892 184 D CB -0.205 40.592 40.800 -0.006 0.000 0.909 184 D HN 0.084 nan 8.370 nan 0.000 0.449 185 L N 0.179 121.427 121.223 0.042 0.000 2.027 185 L HA -0.101 4.239 4.340 0.001 0.000 0.206 185 L C 2.185 179.129 176.870 0.123 0.000 1.074 185 L CA 1.741 56.631 54.840 0.084 0.000 0.745 185 L CB -0.863 41.252 42.059 0.093 0.000 0.898 185 L HN 0.005 nan 8.230 nan 0.000 0.433 186 T N -0.496 114.104 114.554 0.078 0.000 2.643 186 T HA -0.189 4.162 4.350 0.001 0.000 0.264 186 T C 1.462 176.186 174.700 0.041 0.000 1.045 186 T CA 1.579 63.706 62.100 0.045 0.000 1.155 186 T CB -0.416 68.464 68.868 0.019 0.000 0.863 186 T HN 0.339 nan 8.240 nan 0.000 0.420 187 D N -0.001 120.430 120.400 0.052 0.000 2.200 187 D HA -0.149 4.491 4.640 0.001 0.000 0.192 187 D C 1.650 178.009 176.300 0.099 0.000 1.008 187 D CA 1.247 55.283 54.000 0.060 0.000 0.872 187 D CB -0.472 40.366 40.800 0.063 0.000 0.923 187 D HN 0.425 nan 8.370 nan 0.000 0.447 188 Y N 0.719 121.010 120.300 -0.015 0.000 2.114 188 Y HA -0.161 4.390 4.550 0.001 0.000 0.284 188 Y C 2.152 178.026 175.900 -0.044 0.000 1.143 188 Y CA 0.929 59.021 58.100 -0.013 0.000 1.135 188 Y CB -0.744 37.722 38.460 0.011 0.000 0.980 188 Y HN -0.045 nan 8.280 nan 0.000 0.499 189 L N 1.287 122.511 121.223 0.003 0.000 1.956 189 L HA -0.285 4.056 4.340 0.001 0.000 0.216 189 L C 2.507 179.220 176.870 -0.261 0.000 1.073 189 L CA 2.766 57.505 54.840 -0.167 0.000 0.762 189 L CB -1.282 40.717 42.059 -0.100 0.000 0.889 189 L HN 0.536 nan 8.230 nan 0.000 0.433 190 M N -1.563 117.906 119.600 -0.219 0.000 2.763 190 M HA -0.135 4.345 4.480 0.001 0.000 0.244 190 M C 1.657 177.872 176.300 -0.142 0.000 1.065 190 M CA 1.544 56.678 55.300 -0.276 0.000 1.070 190 M CB -0.508 32.000 32.600 -0.153 0.000 1.494 190 M HN 0.347 nan 8.290 nan 0.000 0.546 191 K N 2.366 122.677 120.400 -0.148 0.000 2.214 191 K HA 0.069 4.390 4.320 0.001 0.000 0.210 191 K C 1.732 178.246 176.600 -0.143 0.000 1.036 191 K CA 0.824 57.054 56.287 -0.096 0.000 0.958 191 K CB -0.179 32.271 32.500 -0.082 0.000 0.973 191 K HN 0.609 nan 8.250 nan 0.000 0.466 192 I N 0.093 120.487 120.570 -0.294 0.000 3.241 192 I HA -0.017 4.153 4.170 0.001 0.000 0.280 192 I C 2.138 178.146 176.117 -0.182 0.000 1.320 192 I CA 0.626 61.753 61.300 -0.288 0.000 1.413 192 I CB -0.488 37.218 38.000 -0.490 0.000 1.060 192 I HN 0.023 nan 8.210 nan 0.000 0.500 193 L N 0.235 121.346 121.223 -0.187 0.000 2.408 193 L HA 0.381 4.722 4.340 0.001 0.000 0.215 193 L C 2.644 179.618 176.870 0.172 0.000 1.081 193 L CA 1.585 56.319 54.840 -0.177 0.000 0.840 193 L CB -1.920 39.783 42.059 -0.592 0.000 1.002 193 L HN 0.457 nan 8.230 nan 0.000 0.468 194 T N -1.277 113.388 114.554 0.185 0.000 3.043 194 T HA 0.242 4.593 4.350 0.001 0.000 0.263 194 T C 1.911 176.730 174.700 0.198 0.000 1.094 194 T CA 1.827 64.117 62.100 0.315 0.000 1.127 194 T CB -0.267 68.735 68.868 0.224 0.000 0.905 194 T HN 0.729 nan 8.240 nan 0.000 0.490 195 E N 0.896 121.161 120.200 0.109 0.000 2.442 195 E HA 0.176 4.527 4.350 0.001 0.000 0.195 195 E C 1.906 178.546 176.600 0.068 0.000 1.030 195 E CA 0.491 56.923 56.400 0.053 0.000 0.869 195 E CB -0.282 29.413 29.700 -0.008 0.000 0.857 195 E HN 0.704 nan 8.360 nan 0.000 0.505 196 R N -0.328 120.265 120.500 0.156 0.000 2.356 196 R HA 0.283 4.624 4.340 0.001 0.000 0.234 196 R C 0.666 177.071 176.300 0.175 0.000 0.929 196 R CA 0.811 57.020 56.100 0.181 0.000 1.084 196 R CB -0.098 30.337 30.300 0.225 0.000 1.105 196 R HN 0.446 nan 8.270 nan 0.000 0.515 197 G N 0.268 109.112 108.800 0.073 0.000 2.683 197 G HA2 -0.212 3.748 3.960 0.001 0.000 0.234 197 G HA3 -0.212 3.748 3.960 0.001 0.000 0.234 197 G C -1.052 173.423 174.900 -0.710 0.000 1.135 197 G CA -0.308 44.634 45.100 -0.263 0.000 0.975 197 G HN 0.257 nan 8.290 nan 0.000 0.511 198 Y N -1.275 119.083 120.300 0.096 0.000 2.905 198 Y HA 0.813 5.364 4.550 0.001 0.000 0.322 198 Y C 0.243 176.194 175.900 0.085 0.000 1.455 198 Y CA -0.704 57.456 58.100 0.099 0.000 1.083 198 Y CB 1.258 39.893 38.460 0.291 0.000 1.473 198 Y HN 0.559 nan 8.280 nan 0.000 0.449 199 S N 0.668 116.479 115.700 0.184 0.000 2.737 199 S HA 0.688 5.158 4.470 0.001 0.000 0.269 199 S C -2.232 172.343 174.600 -0.042 0.000 1.150 199 S CA -0.361 57.899 58.200 0.100 0.000 1.077 199 S CB -0.310 62.899 63.200 0.014 0.000 1.075 199 S HN 0.419 nan 8.310 nan 0.000 0.476 200 F N 4.047 124.040 119.950 0.070 0.000 2.499 200 F HA 0.596 5.123 4.527 0.001 0.000 0.333 200 F C 0.609 176.430 175.800 0.036 0.000 1.138 200 F CA -0.485 57.542 58.000 0.045 0.000 0.945 200 F CB 2.098 41.113 39.000 0.026 0.000 1.181 200 F HN 0.359 nan 8.300 nan 0.000 0.435 201 V N -0.701 119.324 119.914 0.185 0.000 3.154 201 V HA -0.014 4.107 4.120 0.001 0.000 0.221 201 V C 0.639 176.789 176.094 0.094 0.000 1.504 201 V CA 0.452 62.825 62.300 0.123 0.000 1.243 201 V CB 0.574 32.449 31.823 0.085 0.000 1.115 201 V HN 0.700 nan 8.190 nan 0.000 0.481 202 T N 0.091 114.692 114.554 0.080 0.000 2.856 202 T HA 0.132 4.483 4.350 0.001 0.000 0.306 202 T C 1.547 176.294 174.700 0.078 0.000 1.062 202 T CA 0.661 62.798 62.100 0.062 0.000 1.083 202 T CB 1.086 69.980 68.868 0.043 0.000 0.984 202 T HN 0.554 nan 8.240 nan 0.000 0.542 203 T N -0.328 114.265 114.554 0.065 0.000 2.720 203 T HA -0.156 4.195 4.350 0.001 0.000 0.268 203 T C 2.346 177.091 174.700 0.076 0.000 1.037 203 T CA 1.013 63.155 62.100 0.070 0.000 1.144 203 T CB -1.061 67.842 68.868 0.058 0.000 0.864 203 T HN 0.849 nan 8.240 nan 0.000 0.444 204 A N 1.887 124.745 122.820 0.064 0.000 2.032 204 A HA 0.011 4.331 4.320 0.001 0.000 0.221 204 A C 2.532 180.175 177.584 0.098 0.000 1.165 204 A CA 2.375 54.451 52.037 0.065 0.000 0.645 204 A CB -1.405 17.621 19.000 0.043 0.000 0.807 204 A HN 0.826 nan 8.150 nan 0.000 0.453 205 E N -0.011 120.267 120.200 0.129 0.000 2.158 205 E HA -0.114 4.237 4.350 0.001 0.000 0.191 205 E C 2.010 178.759 176.600 0.248 0.000 0.982 205 E CA 1.300 57.844 56.400 0.241 0.000 0.823 205 E CB -0.587 29.291 29.700 0.296 0.000 0.766 205 E HN 0.778 nan 8.360 nan 0.000 0.468 206 R N 0.513 121.107 120.500 0.156 0.000 2.147 206 R HA -0.188 4.152 4.340 0.001 0.000 0.225 206 R C 2.312 178.662 176.300 0.085 0.000 1.120 206 R CA 2.005 58.162 56.100 0.096 0.000 0.891 206 R CB -0.277 30.070 30.300 0.080 0.000 0.822 206 R HN 0.344 nan 8.270 nan 0.000 0.433 207 E N 0.274 120.524 120.200 0.083 0.000 2.355 207 E HA -0.254 4.097 4.350 0.001 0.000 0.209 207 E C 1.837 178.489 176.600 0.087 0.000 1.050 207 E CA 1.462 57.907 56.400 0.075 0.000 0.843 207 E CB -0.198 29.545 29.700 0.072 0.000 0.742 207 E HN 0.479 nan 8.360 nan 0.000 0.489 208 I N -0.321 120.324 120.570 0.125 0.000 2.368 208 I HA -0.106 4.065 4.170 0.001 0.000 0.238 208 I C 2.520 178.706 176.117 0.116 0.000 1.076 208 I CA 0.386 61.793 61.300 0.177 0.000 1.397 208 I CB -1.619 36.543 38.000 0.270 0.000 1.141 208 I HN -0.053 nan 8.210 nan 0.000 0.430 209 V N 1.997 121.948 119.914 0.062 0.000 2.527 209 V HA -0.304 3.816 4.120 0.001 0.000 0.255 209 V C 2.833 178.860 176.094 -0.113 0.000 1.081 209 V CA 2.086 64.293 62.300 -0.155 0.000 1.092 209 V CB -0.523 31.117 31.823 -0.304 0.000 0.673 209 V HN 0.393 nan 8.190 nan 0.000 0.470 210 R N -0.338 120.141 120.500 -0.035 0.000 2.057 210 R HA -0.174 4.166 4.340 0.001 0.000 0.229 210 R C 2.129 178.399 176.300 -0.050 0.000 1.136 210 R CA 2.176 58.259 56.100 -0.028 0.000 0.952 210 R CB -0.527 29.776 30.300 0.006 0.000 0.848 210 R HN 0.692 nan 8.270 nan 0.000 0.430 211 D N -0.082 120.307 120.400 -0.017 0.000 2.264 211 D HA -0.079 4.562 4.640 0.001 0.000 0.208 211 D C 1.808 178.005 176.300 -0.172 0.000 0.966 211 D CA 0.714 54.698 54.000 -0.026 0.000 0.864 211 D CB 0.089 40.941 40.800 0.086 0.000 0.933 211 D HN 0.301 nan 8.370 nan 0.000 0.499 212 I N -0.059 120.349 120.570 -0.270 0.000 2.353 212 I HA -0.165 4.006 4.170 0.001 0.000 0.248 212 I C 2.401 178.316 176.117 -0.337 0.000 1.119 212 I CA 0.656 61.606 61.300 -0.582 0.000 1.417 212 I CB -0.276 37.437 38.000 -0.479 0.000 1.078 212 I HN 0.029 nan 8.210 nan 0.000 0.421 213 K N 1.702 121.991 120.400 -0.186 0.000 1.964 213 K HA -0.206 4.114 4.320 0.001 0.000 0.218 213 K C 1.920 178.463 176.600 -0.095 0.000 1.043 213 K CA 1.764 58.006 56.287 -0.075 0.000 0.966 213 K CB -0.195 32.297 32.500 -0.014 0.000 0.739 213 K HN 0.198 nan 8.250 nan 0.000 0.443 214 E N 0.539 120.657 120.200 -0.136 0.000 2.172 214 E HA -0.283 4.067 4.350 0.001 0.000 0.213 214 E C 2.132 178.643 176.600 -0.149 0.000 1.051 214 E CA 1.714 58.004 56.400 -0.184 0.000 0.860 214 E CB -0.069 29.551 29.700 -0.133 0.000 0.755 214 E HN 0.296 nan 8.360 nan 0.000 0.462 215 K N 0.358 120.678 120.400 -0.132 0.000 1.974 215 K HA -0.047 4.274 4.320 0.001 0.000 0.211 215 K C 2.382 178.928 176.600 -0.089 0.000 1.039 215 K CA 0.758 56.978 56.287 -0.111 0.000 0.947 215 K CB -0.535 31.877 32.500 -0.147 0.000 0.735 215 K HN 0.090 nan 8.250 nan 0.000 0.441 216 L N 1.452 122.594 121.223 -0.134 0.000 1.947 216 L HA -0.084 4.257 4.340 0.001 0.000 0.211 216 L C 1.529 178.415 176.870 0.027 0.000 1.098 216 L CA 0.426 55.218 54.840 -0.079 0.000 0.767 216 L CB -0.754 41.222 42.059 -0.137 0.000 0.891 216 L HN 0.355 nan 8.230 nan 0.000 0.436 217 C N 0.058 119.400 119.300 0.069 0.000 2.468 217 C HA -0.042 4.419 4.460 0.001 0.000 0.389 217 C C 0.433 175.686 174.990 0.439 0.000 1.384 217 C CA -1.104 58.061 59.018 0.245 0.000 1.617 217 C CB -1.717 26.136 27.740 0.188 0.000 2.572 217 C HN 0.539 nan 8.230 nan 0.000 0.592 218 Y N -0.569 119.864 120.300 0.222 0.000 3.168 218 Y HA 0.799 5.349 4.550 0.001 0.000 0.291 218 Y C -0.731 175.294 175.900 0.208 0.000 1.801 218 Y CA -1.548 56.709 58.100 0.261 0.000 1.060 218 Y CB 0.665 39.232 38.460 0.178 0.000 1.539 218 Y HN 0.464 nan 8.280 nan 0.000 0.500 219 V N 2.058 121.879 119.914 -0.155 0.000 2.394 219 V HA 0.668 4.789 4.120 0.001 0.000 0.282 219 V C 0.072 175.792 176.094 -0.623 0.000 1.031 219 V CA -0.525 61.581 62.300 -0.323 0.000 0.881 219 V CB 0.681 32.437 31.823 -0.111 0.000 0.982 219 V HN 0.813 nan 8.190 nan 0.000 0.451 220 A N 4.223 126.738 122.820 -0.509 0.000 2.328 220 A HA 0.592 4.912 4.320 0.001 0.000 0.284 220 A C 0.502 177.870 177.584 -0.359 0.000 1.160 220 A CA -0.293 51.448 52.037 -0.493 0.000 0.818 220 A CB 0.739 19.541 19.000 -0.330 0.000 1.087 220 A HN 0.769 nan 8.150 nan 0.000 0.504 221 L N 1.566 122.624 121.223 -0.275 0.000 1.947 221 L HA 0.080 4.420 4.340 0.001 0.000 0.211 221 L C 0.794 177.540 176.870 -0.207 0.000 1.098 221 L CA 1.897 56.607 54.840 -0.216 0.000 0.767 221 L CB -0.386 41.592 42.059 -0.135 0.000 0.891 221 L HN 0.736 nan 8.230 nan 0.000 0.436 222 D N -0.443 119.860 120.400 -0.162 0.000 2.422 222 D HA -0.018 4.622 4.640 0.001 0.000 0.227 222 D C 1.213 177.450 176.300 -0.104 0.000 1.190 222 D CA -0.207 53.723 54.000 -0.117 0.000 0.905 222 D CB 0.233 40.972 40.800 -0.101 0.000 1.034 222 D HN 0.202 nan 8.370 nan 0.000 0.507 223 F N 3.872 123.684 119.950 -0.230 0.000 2.082 223 F HA -0.290 4.237 4.527 0.001 0.000 0.298 223 F C 1.673 177.392 175.800 -0.136 0.000 1.091 223 F CA 1.774 59.662 58.000 -0.185 0.000 1.230 223 F CB 0.204 39.152 39.000 -0.086 0.000 0.983 223 F HN 0.387 nan 8.300 nan 0.000 0.485 224 E N 0.032 120.121 120.200 -0.185 0.000 2.016 224 E HA -0.156 4.195 4.350 0.001 0.000 0.190 224 E C 2.290 178.760 176.600 -0.217 0.000 0.985 224 E CA 1.412 57.664 56.400 -0.247 0.000 0.802 224 E CB -1.545 28.090 29.700 -0.108 0.000 0.762 224 E HN 0.603 nan 8.360 nan 0.000 0.448 225 N N 1.376 119.982 118.700 -0.157 0.000 2.520 225 N HA -0.173 4.568 4.740 0.001 0.000 0.185 225 N C 1.626 177.030 175.510 -0.177 0.000 1.068 225 N CA 1.543 54.512 53.050 -0.134 0.000 0.911 225 N CB -0.294 38.135 38.487 -0.098 0.000 0.961 225 N HN 0.113 nan 8.380 nan 0.000 0.446 226 E N -1.563 118.470 120.200 -0.278 0.000 2.498 226 E HA 0.229 4.580 4.350 0.001 0.000 0.203 226 E C 1.490 177.724 176.600 -0.612 0.000 1.013 226 E CA -0.009 56.143 56.400 -0.414 0.000 0.927 226 E CB 0.061 29.461 29.700 -0.500 0.000 1.012 226 E HN 0.549 nan 8.360 nan 0.000 0.482 227 M N 0.138 119.485 119.600 -0.423 0.000 2.369 227 M HA 0.367 4.848 4.480 0.001 0.000 0.254 227 M C 1.734 177.996 176.300 -0.062 0.000 1.136 227 M CA 1.873 57.031 55.300 -0.236 0.000 1.190 227 M CB -0.388 31.959 32.600 -0.422 0.000 1.289 227 M HN 0.053 nan 8.290 nan 0.000 0.468 228 A N -0.748 122.009 122.820 -0.106 0.000 2.238 228 A HA 0.281 4.602 4.320 0.001 0.000 0.208 228 A C 2.011 179.570 177.584 -0.042 0.000 1.177 228 A CA 1.345 53.350 52.037 -0.053 0.000 0.804 228 A CB -1.771 17.192 19.000 -0.061 0.000 0.823 228 A HN 0.706 nan 8.150 nan 0.000 0.482 229 T N -1.078 113.437 114.554 -0.065 0.000 2.777 229 T HA 0.237 4.587 4.350 0.001 0.000 0.266 229 T C 1.725 176.421 174.700 -0.006 0.000 1.040 229 T CA 1.933 64.004 62.100 -0.049 0.000 1.141 229 T CB -0.208 68.611 68.868 -0.082 0.000 0.868 229 T HN 0.669 nan 8.240 nan 0.000 0.444 230 A N -0.073 122.764 122.820 0.030 0.000 2.431 230 A HA 0.753 5.074 4.320 0.001 0.000 0.239 230 A C 2.329 179.959 177.584 0.077 0.000 1.230 230 A CA 1.007 53.087 52.037 0.072 0.000 0.928 230 A CB -0.090 18.994 19.000 0.140 0.000 1.006 230 A HN 0.598 nan 8.150 nan 0.000 0.520 231 A N 0.345 123.200 122.820 0.059 0.000 2.119 231 A HA 0.123 4.443 4.320 0.001 0.000 0.216 231 A C 1.748 179.346 177.584 0.024 0.000 1.152 231 A CA 1.545 53.609 52.037 0.045 0.000 0.708 231 A CB -0.351 18.665 19.000 0.027 0.000 0.805 231 A HN 1.032 nan 8.150 nan 0.000 0.460 232 S N -1.522 114.189 115.700 0.017 0.000 2.711 232 S HA 0.586 5.057 4.470 0.001 0.000 0.247 232 S C -0.040 174.568 174.600 0.013 0.000 1.079 232 S CA 0.123 58.329 58.200 0.010 0.000 1.050 232 S CB -0.072 63.128 63.200 0.001 0.000 0.885 232 S HN 0.163 nan 8.310 nan 0.000 0.498 233 S N -0.346 115.367 115.700 0.022 0.000 2.611 233 S HA 0.531 5.001 4.470 0.001 0.000 0.268 233 S C 0.061 174.680 174.600 0.032 0.000 1.156 233 S CA -0.723 57.491 58.200 0.022 0.000 0.817 233 S CB 1.705 64.917 63.200 0.019 0.000 1.122 233 S HN 0.179 nan 8.310 nan 0.000 0.466 234 S N 0.621 116.337 115.700 0.028 0.000 2.520 234 S HA 0.020 4.491 4.470 0.001 0.000 0.219 234 S C 1.868 176.486 174.600 0.029 0.000 1.028 234 S CA 0.437 58.655 58.200 0.031 0.000 0.921 234 S CB 0.114 63.329 63.200 0.025 0.000 0.844 234 S HN 0.799 nan 8.310 nan 0.000 0.495 235 S N 2.257 117.970 115.700 0.023 0.000 2.434 235 S HA -0.137 4.334 4.470 0.001 0.000 0.243 235 S C 1.061 175.670 174.600 0.015 0.000 1.045 235 S CA 1.218 59.427 58.200 0.016 0.000 1.019 235 S CB -0.488 62.719 63.200 0.012 0.000 0.811 235 S HN 0.422 nan 8.310 nan 0.000 0.485 236 L N 1.059 122.303 121.223 0.034 0.000 2.965 236 L HA 0.449 4.790 4.340 0.001 0.000 0.254 236 L C 0.887 177.782 176.870 0.043 0.000 1.220 236 L CA 0.287 55.148 54.840 0.036 0.000 1.023 236 L CB -0.452 41.664 42.059 0.095 0.000 1.355 236 L HN 0.418 nan 8.230 nan 0.000 0.545 237 E N 0.345 120.564 120.200 0.033 0.000 2.280 237 E HA 0.836 5.186 4.350 0.001 0.000 0.261 237 E C -0.004 176.606 176.600 0.017 0.000 1.088 237 E CA 0.132 56.552 56.400 0.032 0.000 0.915 237 E CB 0.828 30.549 29.700 0.036 0.000 1.141 237 E HN 0.158 nan 8.360 nan 0.000 0.433 238 K N -0.215 120.198 120.400 0.022 0.000 2.555 238 K HA 0.774 5.094 4.320 0.001 0.000 0.279 238 K C -0.445 176.186 176.600 0.052 0.000 0.986 238 K CA -0.125 56.177 56.287 0.026 0.000 0.880 238 K CB 1.281 33.785 32.500 0.008 0.000 1.474 238 K HN 1.312 nan 8.250 nan 0.000 0.433 239 S N -0.098 115.645 115.700 0.072 0.000 2.503 239 S HA 0.790 5.261 4.470 0.001 0.000 0.301 239 S C -1.083 173.624 174.600 0.178 0.000 1.087 239 S CA -0.779 57.481 58.200 0.100 0.000 1.042 239 S CB 1.163 64.404 63.200 0.069 0.000 1.043 239 S HN 1.121 nan 8.310 nan 0.000 0.489 240 Y N 0.503 120.810 120.300 0.011 0.000 2.307 240 Y HA 0.460 5.011 4.550 0.001 0.000 0.323 240 Y C -0.223 175.692 175.900 0.024 0.000 1.100 240 Y CA -0.410 57.696 58.100 0.011 0.000 1.140 240 Y CB 0.562 39.022 38.460 0.001 0.000 1.159 240 Y HN 0.953 nan 8.280 nan 0.000 0.436 241 E N 4.339 124.349 120.200 -0.316 0.000 2.417 241 E HA 0.516 4.867 4.350 0.001 0.000 0.261 241 E C 0.512 176.877 176.600 -0.391 0.000 1.000 241 E CA 0.440 56.677 56.400 -0.272 0.000 0.919 241 E CB -0.223 29.351 29.700 -0.210 0.000 0.955 241 E HN 1.204 nan 8.360 nan 0.000 0.455 242 L N 3.026 124.146 121.223 -0.171 0.000 2.309 242 L HA 0.279 4.620 4.340 0.001 0.000 0.225 242 L C -0.152 176.642 176.870 -0.126 0.000 1.209 242 L CA 0.400 55.178 54.840 -0.102 0.000 0.822 242 L CB -1.151 40.886 42.059 -0.038 0.000 1.148 242 L HN 0.706 nan 8.230 nan 0.000 0.591 243 P HA 0.113 nan 4.420 nan 0.000 0.218 243 P C 0.260 177.526 177.300 -0.057 0.000 1.148 243 P CA 1.820 64.893 63.100 -0.045 0.000 0.822 243 P CB -0.428 31.261 31.700 -0.018 0.000 0.784 244 D N -2.228 118.137 120.400 -0.057 0.000 2.365 244 D HA 0.469 5.109 4.640 0.001 0.000 0.235 244 D C 0.769 177.041 176.300 -0.046 0.000 1.368 244 D CA 0.045 54.016 54.000 -0.049 0.000 1.001 244 D CB 0.673 41.452 40.800 -0.034 0.000 1.364 244 D HN 0.184 nan 8.370 nan 0.000 0.577 245 G N 1.334 110.102 108.800 -0.053 0.000 4.677 245 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 245 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 245 G C 0.823 175.701 174.900 -0.038 0.000 1.506 245 G CA 0.294 45.370 45.100 -0.040 0.000 1.016 245 G HN 1.124 nan 8.290 nan 0.000 0.653 246 Q N 0.429 120.213 119.800 -0.025 0.000 2.410 246 Q HA 0.293 4.633 4.340 0.001 0.000 0.329 246 Q C 0.952 176.949 176.000 -0.005 0.000 1.211 246 Q CA 1.491 57.293 55.803 -0.001 0.000 1.015 246 Q CB 0.694 29.445 28.738 0.020 0.000 1.276 246 Q HN 1.578 nan 8.270 nan 0.000 0.436 247 V N -0.551 119.383 119.914 0.033 0.000 2.771 247 V HA 0.330 4.450 4.120 0.001 0.000 0.355 247 V C 0.140 176.291 176.094 0.095 0.000 1.289 247 V CA -0.723 61.603 62.300 0.042 0.000 1.231 247 V CB -0.105 31.738 31.823 0.033 0.000 1.396 247 V HN 0.795 nan 8.190 nan 0.000 0.628 248 I N 1.798 122.449 120.570 0.136 0.000 2.996 248 I HA 0.047 4.218 4.170 0.001 0.000 0.311 248 I C 0.526 176.722 176.117 0.131 0.000 1.219 248 I CA 1.452 62.863 61.300 0.184 0.000 1.452 248 I CB 1.172 39.250 38.000 0.131 0.000 1.319 248 I HN 0.576 nan 8.210 nan 0.000 0.564 249 T N 7.787 122.420 114.554 0.132 0.000 2.907 249 T HA 0.475 4.826 4.350 0.001 0.000 0.284 249 T C -0.365 174.365 174.700 0.051 0.000 1.004 249 T CA -0.664 61.490 62.100 0.090 0.000 1.063 249 T CB 0.781 69.700 68.868 0.085 0.000 0.992 249 T HN 0.525 nan 8.240 nan 0.000 0.483 250 I N 2.417 123.001 120.570 0.023 0.000 2.693 250 I HA 0.700 4.871 4.170 0.001 0.000 0.303 250 I C 0.656 176.774 176.117 0.000 0.000 1.025 250 I CA -0.083 61.206 61.300 -0.019 0.000 1.086 250 I CB 1.728 39.695 38.000 -0.055 0.000 1.268 250 I HN 0.839 nan 8.210 nan 0.000 0.440 251 G N 4.335 113.126 108.800 -0.016 0.000 3.584 251 G HA2 -0.086 3.875 3.960 0.001 0.000 0.152 251 G HA3 -0.086 3.875 3.960 0.001 0.000 0.152 251 G C 0.731 175.603 174.900 -0.046 0.000 1.298 251 G CA 0.530 45.639 45.100 0.015 0.000 0.935 251 G HN 0.638 nan 8.290 nan 0.000 0.516 252 N N 0.864 119.507 118.700 -0.095 0.000 2.022 252 N HA -0.055 4.685 4.740 0.001 0.000 0.194 252 N C 2.226 177.514 175.510 -0.369 0.000 1.057 252 N CA 2.447 55.362 53.050 -0.223 0.000 0.849 252 N CB -0.204 38.204 38.487 -0.132 0.000 1.044 252 N HN 0.318 nan 8.380 nan 0.000 0.424 253 E N 0.349 120.407 120.200 -0.238 0.000 2.279 253 E HA -0.322 4.029 4.350 0.001 0.000 0.205 253 E C 2.067 178.540 176.600 -0.211 0.000 1.028 253 E CA 2.349 58.609 56.400 -0.233 0.000 0.830 253 E CB -1.631 27.943 29.700 -0.210 0.000 0.736 253 E HN 0.728 nan 8.360 nan 0.000 0.478 254 R N 0.117 120.499 120.500 -0.196 0.000 2.177 254 R HA -0.013 4.327 4.340 0.001 0.000 0.221 254 R C 2.383 178.703 176.300 0.033 0.000 1.110 254 R CA 2.258 58.356 56.100 -0.004 0.000 0.875 254 R CB -1.895 28.524 30.300 0.200 0.000 0.810 254 R HN 1.127 nan 8.270 nan 0.000 0.437 255 F N -0.536 119.523 119.950 0.181 0.000 2.661 255 F HA 0.287 4.814 4.527 0.001 0.000 0.298 255 F C 2.688 178.525 175.800 0.062 0.000 1.137 255 F CA 0.775 58.734 58.000 -0.068 0.000 1.454 255 F CB -0.763 38.027 39.000 -0.351 0.000 1.103 255 F HN 0.394 nan 8.300 nan 0.000 0.577 256 R N 0.488 120.856 120.500 -0.219 0.000 2.115 256 R HA -0.038 4.303 4.340 0.001 0.000 0.226 256 R C 2.229 178.690 176.300 0.268 0.000 1.100 256 R CA 1.288 57.470 56.100 0.136 0.000 0.980 256 R CB -1.774 28.504 30.300 -0.037 0.000 0.875 256 R HN 0.661 nan 8.270 nan 0.000 0.445 257 C N 0.085 119.465 119.300 0.132 0.000 2.491 257 C HA 0.005 4.466 4.460 0.001 0.000 0.283 257 C C -0.367 174.663 174.990 0.067 0.000 1.238 257 C CA 1.501 60.653 59.018 0.224 0.000 1.735 257 C CB -0.359 27.450 27.740 0.115 0.000 2.080 257 C HN 0.484 nan 8.230 nan 0.000 0.463 258 P HA -0.144 nan 4.420 nan 0.000 0.215 258 P C 1.274 178.441 177.300 -0.220 0.000 1.157 258 P CA 2.163 64.989 63.100 -0.456 0.000 0.874 258 P CB -0.353 30.794 31.700 -0.923 0.000 0.790 259 E N -0.205 119.902 120.200 -0.156 0.000 2.312 259 E HA -0.243 4.108 4.350 0.001 0.000 0.209 259 E C 1.446 177.836 176.600 -0.350 0.000 1.047 259 E CA 2.265 58.515 56.400 -0.249 0.000 0.840 259 E CB -1.476 28.021 29.700 -0.338 0.000 0.738 259 E HN 0.221 nan 8.360 nan 0.000 0.478 260 T N 0.308 114.681 114.554 -0.302 0.000 2.897 260 T HA -0.120 4.231 4.350 0.001 0.000 0.271 260 T C 1.734 176.238 174.700 -0.326 0.000 1.084 260 T CA 1.176 63.023 62.100 -0.420 0.000 1.123 260 T CB -0.174 68.478 68.868 -0.360 0.000 0.865 260 T HN 0.191 nan 8.240 nan 0.000 0.496 261 L N -0.775 120.316 121.223 -0.220 0.000 2.217 261 L HA 0.082 4.423 4.340 0.001 0.000 0.211 261 L C 1.821 178.454 176.870 -0.396 0.000 1.107 261 L CA 1.230 55.907 54.840 -0.270 0.000 0.783 261 L CB -0.344 41.561 42.059 -0.256 0.000 0.919 261 L HN 0.280 nan 8.230 nan 0.000 0.442 262 F N -1.017 118.761 119.950 -0.287 0.000 2.714 262 F HA 0.115 4.642 4.527 0.001 0.000 0.294 262 F C 0.953 176.577 175.800 -0.293 0.000 1.120 262 F CA 0.043 57.910 58.000 -0.221 0.000 1.398 262 F CB 0.456 39.231 39.000 -0.375 0.000 1.120 262 F HN -0.025 nan 8.300 nan 0.000 0.589 263 Q N 0.550 120.133 119.800 -0.361 0.000 2.771 263 Q HA 0.194 4.535 4.340 0.001 0.000 0.247 263 Q C -2.135 173.529 176.000 -0.561 0.000 0.986 263 Q CA -1.645 53.813 55.803 -0.575 0.000 0.713 263 Q CB 1.464 29.528 28.738 -1.124 0.000 1.241 263 Q HN -0.002 nan 8.270 nan 0.000 0.488 264 P HA -0.220 nan 4.420 nan 0.000 0.220 264 P C 1.464 178.673 177.300 -0.151 0.000 1.148 264 P CA 1.236 64.198 63.100 -0.230 0.000 0.803 264 P CB 0.258 31.857 31.700 -0.168 0.000 0.782 265 S N 0.118 115.751 115.700 -0.111 0.000 2.393 265 S HA -0.313 4.158 4.470 0.001 0.000 0.235 265 S C 1.883 176.575 174.600 0.155 0.000 1.061 265 S CA 1.564 59.786 58.200 0.038 0.000 1.129 265 S CB -2.282 60.986 63.200 0.113 0.000 1.011 265 S HN 0.175 nan 8.310 nan 0.000 0.436 266 F N 0.985 120.851 119.950 -0.140 0.000 2.286 266 F HA -0.120 4.408 4.527 0.001 0.000 0.301 266 F C 1.326 176.979 175.800 -0.244 0.000 1.043 266 F CA 0.386 58.272 58.000 -0.191 0.000 1.380 266 F CB -0.278 38.471 39.000 -0.420 0.000 1.087 266 F HN 0.310 nan 8.300 nan 0.000 0.537 267 I N -0.677 119.873 120.570 -0.033 0.000 4.147 267 I HA 0.231 4.401 4.170 0.001 0.000 0.329 267 I C 1.452 177.568 176.117 -0.001 0.000 1.424 267 I CA 0.597 61.866 61.300 -0.052 0.000 1.127 267 I CB -0.252 37.674 38.000 -0.123 0.000 1.128 267 I HN 0.114 nan 8.210 nan 0.000 0.417 268 G N 2.116 110.926 108.800 0.018 0.000 2.182 268 G HA2 -0.256 3.705 3.960 0.001 0.000 0.248 268 G HA3 -0.256 3.705 3.960 0.001 0.000 0.248 268 G C 0.164 175.058 174.900 -0.011 0.000 1.042 268 G CA -0.069 45.040 45.100 0.015 0.000 0.775 268 G HN 0.261 nan 8.290 nan 0.000 0.501 269 M N 0.046 119.628 119.600 -0.030 0.000 2.149 269 M HA 0.294 4.775 4.480 0.001 0.000 0.342 269 M C 1.177 177.445 176.300 -0.053 0.000 1.068 269 M CA -0.483 54.784 55.300 -0.054 0.000 0.991 269 M CB 1.203 33.752 32.600 -0.086 0.000 1.596 269 M HN 0.277 nan 8.290 nan 0.000 0.439 270 E N 0.886 121.056 120.200 -0.050 0.000 2.158 270 E HA 0.007 4.358 4.350 0.001 0.000 0.191 270 E C 0.356 176.918 176.600 -0.062 0.000 0.982 270 E CA 0.335 56.708 56.400 -0.045 0.000 0.823 270 E CB 0.192 29.869 29.700 -0.037 0.000 0.766 270 E HN 0.601 nan 8.360 nan 0.000 0.468 271 S N 1.057 116.709 115.700 -0.080 0.000 2.553 271 S HA 0.138 4.609 4.470 0.001 0.000 0.271 271 S C 0.240 174.774 174.600 -0.110 0.000 1.362 271 S CA -0.118 58.022 58.200 -0.099 0.000 1.010 271 S CB 0.576 63.704 63.200 -0.120 0.000 0.865 271 S HN 0.345 nan 8.310 nan 0.000 0.543 272 A N 1.120 123.866 122.820 -0.124 0.000 2.286 272 A HA 0.652 4.972 4.320 0.001 0.000 0.286 272 A C 0.789 178.258 177.584 -0.191 0.000 1.097 272 A CA -0.159 51.792 52.037 -0.143 0.000 0.821 272 A CB -0.053 18.856 19.000 -0.152 0.000 1.076 272 A HN 0.899 nan 8.150 nan 0.000 0.490 273 G N -0.377 108.311 108.800 -0.187 0.000 2.599 273 G HA2 0.404 4.365 3.960 0.001 0.000 0.264 273 G HA3 0.404 4.365 3.960 0.001 0.000 0.264 273 G C 0.955 175.607 174.900 -0.414 0.000 1.200 273 G CA -0.286 44.710 45.100 -0.174 0.000 0.896 273 G HN 0.696 nan 8.290 nan 0.000 0.536 274 I N 0.693 121.028 120.570 -0.391 0.000 2.421 274 I HA -0.399 3.772 4.170 0.001 0.000 0.218 274 I C 2.861 178.775 176.117 -0.338 0.000 0.949 274 I CA 2.360 63.430 61.300 -0.383 0.000 1.269 274 I CB -0.564 37.067 38.000 -0.616 0.000 0.974 274 I HN 0.776 nan 8.210 nan 0.000 0.373 275 H N 1.025 119.953 119.070 -0.236 0.000 2.407 275 H HA -0.218 4.339 4.556 0.001 0.000 0.293 275 H C 1.757 177.077 175.328 -0.014 0.000 1.122 275 H CA 1.923 57.943 56.048 -0.046 0.000 1.232 275 H CB -1.226 28.570 29.762 0.057 0.000 1.361 275 H HN 0.536 nan 8.280 nan 0.000 0.498 276 E N 0.579 120.103 120.200 -1.126 0.000 2.001 276 E HA -0.134 4.217 4.350 0.001 0.000 0.195 276 E C 2.544 179.005 176.600 -0.232 0.000 1.002 276 E CA 2.289 58.348 56.400 -0.569 0.000 0.819 276 E CB -0.379 28.976 29.700 -0.576 0.000 0.769 276 E HN 0.748 nan 8.360 nan 0.000 0.454 277 T N -0.354 114.042 114.554 -0.262 0.000 2.699 277 T HA -0.195 4.155 4.350 0.001 0.000 0.268 277 T C 2.057 176.682 174.700 -0.125 0.000 1.036 277 T CA 2.202 64.201 62.100 -0.168 0.000 1.147 277 T CB -0.945 67.812 68.868 -0.185 0.000 0.862 277 T HN 0.036 nan 8.240 nan 0.000 0.446 278 T N 0.854 115.332 114.554 -0.126 0.000 2.622 278 T HA -0.133 4.218 4.350 0.001 0.000 0.266 278 T C 1.485 176.146 174.700 -0.065 0.000 1.047 278 T CA 1.652 63.698 62.100 -0.089 0.000 1.159 278 T CB -0.827 68.007 68.868 -0.056 0.000 0.863 278 T HN 0.514 nan 8.240 nan 0.000 0.422 279 Y N 2.900 123.117 120.300 -0.139 0.000 2.053 279 Y HA -0.276 4.274 4.550 0.001 0.000 0.277 279 Y C 2.239 178.081 175.900 -0.097 0.000 1.159 279 Y CA 1.743 59.783 58.100 -0.099 0.000 1.125 279 Y CB -0.847 37.589 38.460 -0.040 0.000 0.969 279 Y HN 0.137 nan 8.280 nan 0.000 0.492 280 N N -0.321 118.383 118.700 0.005 0.000 2.049 280 N HA -0.274 4.467 4.740 0.001 0.000 0.198 280 N C 2.180 177.576 175.510 -0.190 0.000 1.030 280 N CA 1.847 54.841 53.050 -0.093 0.000 0.870 280 N CB -0.986 37.471 38.487 -0.049 0.000 1.045 280 N HN 0.350 nan 8.380 nan 0.000 0.434 281 S N -0.181 115.418 115.700 -0.169 0.000 2.359 281 S HA -0.104 4.367 4.470 0.001 0.000 0.222 281 S C 1.877 176.336 174.600 -0.236 0.000 1.038 281 S CA 1.087 59.175 58.200 -0.186 0.000 1.051 281 S CB -0.386 62.719 63.200 -0.158 0.000 0.944 281 S HN 0.189 nan 8.310 nan 0.000 0.433 282 I N 1.912 122.302 120.570 -0.301 0.000 2.113 282 I HA -0.246 3.925 4.170 0.001 0.000 0.242 282 I C 2.501 178.437 176.117 -0.302 0.000 1.064 282 I CA 1.455 62.545 61.300 -0.350 0.000 1.320 282 I CB -0.466 37.190 38.000 -0.573 0.000 1.028 282 I HN 0.326 nan 8.210 nan 0.000 0.406 283 M N -0.207 119.141 119.600 -0.419 0.000 2.195 283 M HA -0.250 4.230 4.480 0.001 0.000 0.260 283 M C 2.133 178.323 176.300 -0.184 0.000 1.066 283 M CA 1.554 56.647 55.300 -0.345 0.000 1.089 283 M CB -1.208 31.082 32.600 -0.517 0.000 1.377 283 M HN 0.206 nan 8.290 nan 0.000 0.411 284 K N -0.604 119.696 120.400 -0.166 0.000 2.551 284 K HA -0.004 4.317 4.320 0.001 0.000 0.192 284 K C -0.471 176.106 176.600 -0.039 0.000 1.027 284 K CA -0.016 56.219 56.287 -0.087 0.000 1.059 284 K CB 0.169 32.609 32.500 -0.099 0.000 0.831 284 K HN 0.253 nan 8.250 nan 0.000 0.508 285 C N 1.624 120.877 119.300 -0.078 0.000 2.303 285 C HA 0.202 4.663 4.460 0.001 0.000 0.326 285 C C -0.248 174.720 174.990 -0.037 0.000 1.285 285 C CA -1.544 57.452 59.018 -0.037 0.000 1.675 285 C CB 0.578 28.255 27.740 -0.106 0.000 2.289 285 C HN 0.430 nan 8.230 nan 0.000 0.512 286 D N 2.044 122.441 120.400 -0.005 0.000 2.752 286 D HA -0.111 4.530 4.640 0.001 0.000 0.225 286 D C 1.263 177.523 176.300 -0.066 0.000 1.104 286 D CA 0.548 54.528 54.000 -0.035 0.000 0.832 286 D CB 0.504 41.282 40.800 -0.037 0.000 1.161 286 D HN 0.719 nan 8.370 nan 0.000 0.505 287 I N 3.613 124.157 120.570 -0.043 0.000 2.290 287 I HA -0.356 3.815 4.170 0.001 0.000 0.253 287 I C 1.416 177.509 176.117 -0.039 0.000 1.112 287 I CA 1.569 62.850 61.300 -0.032 0.000 1.377 287 I CB 0.105 38.095 38.000 -0.017 0.000 1.060 287 I HN 0.404 nan 8.210 nan 0.000 0.428 288 D N 1.048 121.413 120.400 -0.058 0.000 2.158 288 D HA -0.224 4.416 4.640 0.001 0.000 0.197 288 D C 2.092 178.345 176.300 -0.079 0.000 0.995 288 D CA 2.375 56.341 54.000 -0.057 0.000 0.846 288 D CB -0.152 40.613 40.800 -0.059 0.000 0.941 288 D HN 0.708 nan 8.370 nan 0.000 0.456 289 I N -1.528 118.949 120.570 -0.156 0.000 2.731 289 I HA -0.001 4.169 4.170 0.001 0.000 0.260 289 I C 2.219 178.290 176.117 -0.076 0.000 1.138 289 I CA 0.084 61.268 61.300 -0.194 0.000 1.461 289 I CB -0.264 37.472 38.000 -0.440 0.000 1.128 289 I HN -0.258 nan 8.210 nan 0.000 0.438 290 R N 2.334 122.811 120.500 -0.039 0.000 2.190 290 R HA -0.288 4.052 4.340 0.001 0.000 0.255 290 R C 2.583 179.023 176.300 0.233 0.000 1.143 290 R CA 3.111 59.248 56.100 0.062 0.000 0.965 290 R CB -1.385 29.021 30.300 0.177 0.000 0.889 290 R HN 0.590 nan 8.270 nan 0.000 0.448 291 K N 1.507 122.014 120.400 0.178 0.000 2.127 291 K HA -0.286 4.035 4.320 0.001 0.000 0.212 291 K C 1.639 178.338 176.600 0.166 0.000 1.050 291 K CA 2.381 58.763 56.287 0.158 0.000 0.929 291 K CB -0.941 31.600 32.500 0.068 0.000 0.715 291 K HN 0.395 nan 8.250 nan 0.000 0.457 292 D N 0.224 120.686 120.400 0.104 0.000 2.107 292 D HA -0.008 4.633 4.640 0.001 0.000 0.204 292 D C 2.205 178.545 176.300 0.067 0.000 0.978 292 D CA 1.169 55.218 54.000 0.081 0.000 0.852 292 D CB -0.281 40.557 40.800 0.063 0.000 1.008 292 D HN 0.348 nan 8.370 nan 0.000 0.458 293 L N 0.394 121.620 121.223 0.005 0.000 2.030 293 L HA -0.290 4.051 4.340 0.001 0.000 0.222 293 L C 2.714 179.518 176.870 -0.110 0.000 1.082 293 L CA 1.602 56.387 54.840 -0.091 0.000 0.785 293 L CB -0.813 41.120 42.059 -0.210 0.000 0.895 293 L HN 0.114 nan 8.230 nan 0.000 0.439 294 Y N -0.412 119.895 120.300 0.012 0.000 2.207 294 Y HA -0.268 4.283 4.550 0.001 0.000 0.287 294 Y C 2.586 178.506 175.900 0.033 0.000 1.156 294 Y CA 1.453 59.571 58.100 0.030 0.000 1.182 294 Y CB -0.580 37.901 38.460 0.034 0.000 0.979 294 Y HN 0.182 nan 8.280 nan 0.000 0.521 295 A N -0.646 122.280 122.820 0.177 0.000 2.016 295 A HA -0.053 4.267 4.320 0.001 0.000 0.217 295 A C 0.842 178.471 177.584 0.076 0.000 1.162 295 A CA 0.976 53.081 52.037 0.114 0.000 0.662 295 A CB -0.186 18.873 19.000 0.098 0.000 0.812 295 A HN 0.311 nan 8.150 nan 0.000 0.450 296 N N 0.975 119.709 118.700 0.057 0.000 2.904 296 N HA 0.166 4.906 4.740 0.001 0.000 0.257 296 N C -1.551 173.976 175.510 0.028 0.000 1.363 296 N CA -0.139 52.939 53.050 0.046 0.000 0.856 296 N CB 0.519 39.037 38.487 0.051 0.000 1.166 296 N HN 0.294 nan 8.380 nan 0.000 0.499 297 N N 0.700 119.419 118.700 0.031 0.000 2.485 297 N HA 0.260 5.001 4.740 0.001 0.000 0.243 297 N C -0.838 174.688 175.510 0.027 0.000 0.987 297 N CA -0.335 52.726 53.050 0.017 0.000 0.940 297 N CB 1.029 39.528 38.487 0.020 0.000 1.122 297 N HN -0.010 nan 8.380 nan 0.000 0.509 298 V N 3.379 123.306 119.914 0.021 0.000 2.532 298 V HA 0.489 4.610 4.120 0.001 0.000 0.295 298 V C 0.247 176.354 176.094 0.021 0.000 1.041 298 V CA -0.656 61.660 62.300 0.026 0.000 0.926 298 V CB 1.629 33.469 31.823 0.028 0.000 0.992 298 V HN 0.551 nan 8.190 nan 0.000 0.457 299 M N 4.297 123.914 119.600 0.028 0.000 2.227 299 M HA 0.596 5.077 4.480 0.001 0.000 0.335 299 M C -0.371 175.943 176.300 0.023 0.000 1.053 299 M CA -0.110 55.207 55.300 0.027 0.000 0.973 299 M CB 1.874 34.499 32.600 0.041 0.000 1.623 299 M HN 0.884 nan 8.290 nan 0.000 0.434 300 S N 1.522 117.231 115.700 0.015 0.000 2.564 300 S HA 0.998 5.469 4.470 0.001 0.000 0.274 300 S C -0.397 174.205 174.600 0.003 0.000 1.124 300 S CA -0.256 57.950 58.200 0.009 0.000 0.869 300 S CB 2.476 65.680 63.200 0.007 0.000 1.105 300 S HN 1.268 nan 8.310 nan 0.000 0.472 301 G N 0.036 108.829 108.800 -0.011 0.000 2.592 301 G HA2 0.424 4.384 3.960 0.001 0.000 0.685 301 G HA3 0.424 4.384 3.960 0.001 0.000 0.685 301 G C 0.589 175.463 174.900 -0.044 0.000 1.278 301 G CA -0.079 45.008 45.100 -0.021 0.000 0.822 301 G HN 1.601 nan 8.290 nan 0.000 0.652 302 G N 0.296 109.052 108.800 -0.073 0.000 2.628 302 G HA2 -0.040 3.921 3.960 0.001 0.000 0.217 302 G HA3 -0.040 3.921 3.960 0.001 0.000 0.217 302 G C 2.182 177.032 174.900 -0.083 0.000 1.240 302 G CA 2.800 47.835 45.100 -0.109 0.000 0.792 302 G HN 2.216 nan 8.290 nan 0.000 0.593 303 T N -0.645 113.900 114.554 -0.014 0.000 3.052 303 T HA -0.099 4.252 4.350 0.001 0.000 0.270 303 T C 1.926 176.762 174.700 0.227 0.000 1.147 303 T CA 1.934 64.103 62.100 0.114 0.000 1.089 303 T CB -0.683 68.308 68.868 0.205 0.000 0.875 303 T HN 0.510 nan 8.240 nan 0.000 0.541 304 T N -1.606 113.011 114.554 0.106 0.000 3.235 304 T HA 0.336 4.687 4.350 0.001 0.000 0.251 304 T C 1.321 176.083 174.700 0.103 0.000 1.060 304 T CA -0.485 61.692 62.100 0.128 0.000 0.949 304 T CB -0.278 68.628 68.868 0.063 0.000 1.020 304 T HN 0.118 nan 8.240 nan 0.000 0.564 305 M N 0.504 120.124 119.600 0.034 0.000 2.441 305 M HA 0.330 4.810 4.480 0.001 0.000 0.244 305 M C -0.319 175.949 176.300 -0.052 0.000 1.122 305 M CA -0.318 54.947 55.300 -0.057 0.000 1.041 305 M CB -0.486 32.014 32.600 -0.167 0.000 1.438 305 M HN 0.334 nan 8.290 nan 0.000 0.484 306 Y N 1.409 121.734 120.300 0.042 0.000 2.469 306 Y HA 0.030 4.581 4.550 0.001 0.000 0.353 306 Y C -1.820 174.127 175.900 0.078 0.000 1.269 306 Y CA -0.876 57.265 58.100 0.068 0.000 1.504 306 Y CB -0.686 37.821 38.460 0.079 0.000 1.369 306 Y HN 0.073 nan 8.280 nan 0.000 0.654 307 P HA 0.283 nan 4.420 nan 0.000 0.298 307 P C 0.198 177.605 177.300 0.177 0.000 1.314 307 P CA 0.298 63.516 63.100 0.197 0.000 0.854 307 P CB 1.578 33.395 31.700 0.194 0.000 1.019 308 G N 2.874 111.744 108.800 0.117 0.000 2.184 308 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 308 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 308 G C 0.911 175.830 174.900 0.031 0.000 0.975 308 G CA 0.334 45.476 45.100 0.069 0.000 0.642 308 G HN 0.588 nan 8.290 nan 0.000 0.536 309 I N 0.542 121.159 120.570 0.079 0.000 2.361 309 I HA 0.065 4.236 4.170 0.001 0.000 0.251 309 I C 2.771 178.957 176.117 0.116 0.000 1.133 309 I CA 2.053 63.414 61.300 0.102 0.000 1.413 309 I CB -0.417 37.709 38.000 0.210 0.000 1.073 309 I HN 0.403 nan 8.210 nan 0.000 0.424 310 A N 1.394 124.272 122.820 0.098 0.000 1.852 310 A HA -0.320 4.001 4.320 0.001 0.000 0.217 310 A C 1.994 179.617 177.584 0.065 0.000 1.215 310 A CA 2.456 54.544 52.037 0.083 0.000 0.641 310 A CB -1.169 17.872 19.000 0.068 0.000 0.838 310 A HN 0.571 nan 8.150 nan 0.000 0.450 311 D N -0.981 119.440 120.400 0.036 0.000 2.087 311 D HA -0.209 4.432 4.640 0.001 0.000 0.192 311 D C 2.071 178.362 176.300 -0.015 0.000 0.993 311 D CA 1.784 55.790 54.000 0.011 0.000 0.828 311 D CB -0.411 40.387 40.800 -0.004 0.000 0.968 311 D HN 0.319 nan 8.370 nan 0.000 0.448 312 R N 0.888 121.343 120.500 -0.075 0.000 2.159 312 R HA -0.204 4.136 4.340 0.001 0.000 0.249 312 R C 2.251 178.523 176.300 -0.046 0.000 1.136 312 R CA 1.506 57.492 56.100 -0.191 0.000 0.951 312 R CB -0.756 29.269 30.300 -0.459 0.000 0.876 312 R HN 0.135 nan 8.270 nan 0.000 0.440 313 M N 0.085 119.755 119.600 0.117 0.000 2.086 313 M HA -0.177 4.303 4.480 0.001 0.000 0.261 313 M C 2.187 178.562 176.300 0.126 0.000 1.067 313 M CA 2.084 57.507 55.300 0.206 0.000 1.116 313 M CB -1.039 31.686 32.600 0.207 0.000 1.348 313 M HN 0.303 nan 8.290 nan 0.000 0.407 314 Q N 1.019 120.870 119.800 0.084 0.000 1.978 314 Q HA -0.233 4.107 4.340 0.001 0.000 0.211 314 Q C 2.122 178.158 176.000 0.059 0.000 1.013 314 Q CA 3.793 59.638 55.803 0.070 0.000 0.869 314 Q CB -0.662 28.104 28.738 0.046 0.000 0.953 314 Q HN 0.435 nan 8.270 nan 0.000 0.415 315 K N 0.475 120.888 120.400 0.023 0.000 1.980 315 K HA -0.239 4.081 4.320 0.001 0.000 0.223 315 K C 1.997 178.607 176.600 0.016 0.000 1.052 315 K CA 1.884 58.171 56.287 -0.000 0.000 0.974 315 K CB -1.684 30.790 32.500 -0.044 0.000 0.734 315 K HN 0.494 nan 8.250 nan 0.000 0.447 316 E N 0.326 120.531 120.200 0.008 0.000 2.172 316 E HA -0.205 4.145 4.350 0.001 0.000 0.213 316 E C 1.953 178.629 176.600 0.127 0.000 1.051 316 E CA 1.606 58.030 56.400 0.041 0.000 0.860 316 E CB -0.347 29.399 29.700 0.077 0.000 0.755 316 E HN 0.579 nan 8.360 nan 0.000 0.462 317 I N 0.479 121.140 120.570 0.150 0.000 2.102 317 I HA -0.244 3.926 4.170 0.001 0.000 0.228 317 I C 2.506 178.694 176.117 0.117 0.000 1.057 317 I CA 1.827 63.226 61.300 0.166 0.000 1.334 317 I CB -2.077 36.039 38.000 0.193 0.000 1.096 317 I HN 0.214 nan 8.210 nan 0.000 0.396 318 T N 1.190 115.811 114.554 0.111 0.000 2.777 318 T HA -0.354 3.996 4.350 0.001 0.000 0.259 318 T C 1.873 176.582 174.700 0.015 0.000 1.034 318 T CA 2.221 64.358 62.100 0.061 0.000 1.161 318 T CB -1.241 67.650 68.868 0.038 0.000 0.843 318 T HN 0.430 nan 8.240 nan 0.000 0.477 319 A N 1.603 124.426 122.820 0.005 0.000 1.940 319 A HA 0.169 4.490 4.320 0.001 0.000 0.219 319 A C 2.389 179.927 177.584 -0.076 0.000 1.176 319 A CA 1.667 53.688 52.037 -0.026 0.000 0.631 319 A CB -0.672 18.318 19.000 -0.018 0.000 0.814 319 A HN 0.664 nan 8.150 nan 0.000 0.446 320 L N -1.747 119.400 121.223 -0.126 0.000 2.607 320 L HA 0.398 4.739 4.340 0.001 0.000 0.228 320 L C 0.935 177.563 176.870 -0.403 0.000 1.123 320 L CA 0.139 54.758 54.840 -0.368 0.000 0.890 320 L CB -0.201 41.504 42.059 -0.590 0.000 1.103 320 L HN 0.330 nan 8.230 nan 0.000 0.468 321 A N -0.177 122.606 122.820 -0.061 0.000 2.350 321 A HA 0.757 5.077 4.320 0.001 0.000 0.318 321 A C -2.440 175.125 177.584 -0.031 0.000 1.132 321 A CA -1.647 50.453 52.037 0.104 0.000 0.811 321 A CB 0.353 19.486 19.000 0.222 0.000 1.313 321 A HN -0.149 nan 8.150 nan 0.000 0.454 322 P HA -0.039 nan 4.420 nan 0.000 0.257 322 P C 0.843 178.075 177.300 -0.114 0.000 1.162 322 P CA 0.784 63.822 63.100 -0.103 0.000 0.762 322 P CB 0.357 31.963 31.700 -0.156 0.000 0.753 323 S N 0.948 116.609 115.700 -0.066 0.000 2.641 323 S HA -0.090 4.381 4.470 0.001 0.000 0.239 323 S C 0.935 175.502 174.600 -0.055 0.000 0.972 323 S CA 1.010 59.179 58.200 -0.052 0.000 0.954 323 S CB -1.135 62.045 63.200 -0.034 0.000 0.767 323 S HN 0.576 nan 8.310 nan 0.000 0.539 324 T N -2.328 112.180 114.554 -0.077 0.000 3.288 324 T HA 0.475 4.826 4.350 0.001 0.000 0.293 324 T C 0.006 174.649 174.700 -0.094 0.000 1.008 324 T CA -0.677 61.383 62.100 -0.067 0.000 0.929 324 T CB -0.092 68.745 68.868 -0.052 0.000 1.152 324 T HN 0.079 nan 8.240 nan 0.000 0.517 325 M N 2.347 121.859 119.600 -0.147 0.000 2.233 325 M HA 0.474 4.955 4.480 0.001 0.000 0.355 325 M C 0.041 176.295 176.300 -0.077 0.000 1.191 325 M CA -1.409 53.770 55.300 -0.201 0.000 1.101 325 M CB 1.327 33.629 32.600 -0.497 0.000 1.592 325 M HN 0.007 nan 8.290 nan 0.000 0.461 326 K N 4.628 125.018 120.400 -0.015 0.000 2.267 326 K HA 0.456 4.777 4.320 0.001 0.000 0.282 326 K C -1.176 175.477 176.600 0.089 0.000 1.078 326 K CA -0.185 56.120 56.287 0.031 0.000 0.903 326 K CB 0.110 32.631 32.500 0.035 0.000 1.111 326 K HN 0.667 nan 8.250 nan 0.000 0.475 327 I N 3.383 124.012 120.570 0.098 0.000 2.339 327 I HA 0.264 4.435 4.170 0.001 0.000 0.290 327 I C 0.356 176.540 176.117 0.111 0.000 0.994 327 I CA -0.456 60.939 61.300 0.158 0.000 1.191 327 I CB 1.610 39.721 38.000 0.186 0.000 1.343 327 I HN 0.401 nan 8.210 nan 0.000 0.458 328 K N 7.326 127.791 120.400 0.108 0.000 2.259 328 K HA 0.839 5.160 4.320 0.001 0.000 0.252 328 K C -0.915 175.728 176.600 0.071 0.000 0.936 328 K CA -0.592 55.742 56.287 0.078 0.000 0.810 328 K CB 1.975 34.515 32.500 0.067 0.000 1.143 328 K HN 0.613 nan 8.250 nan 0.000 0.427 329 I N -0.286 120.321 120.570 0.063 0.000 2.433 329 I HA 0.651 4.822 4.170 0.001 0.000 0.292 329 I C -0.529 175.618 176.117 0.051 0.000 1.001 329 I CA -1.748 59.587 61.300 0.059 0.000 1.119 329 I CB 0.841 38.879 38.000 0.063 0.000 1.289 329 I HN 0.650 nan 8.210 nan 0.000 0.438 330 I N 5.167 125.766 120.570 0.048 0.000 2.476 330 I HA 0.595 4.765 4.170 0.001 0.000 0.281 330 I C -0.126 176.017 176.117 0.043 0.000 1.040 330 I CA -0.565 60.761 61.300 0.044 0.000 1.094 330 I CB 1.981 40.006 38.000 0.041 0.000 1.219 330 I HN 0.792 nan 8.210 nan 0.000 0.450 331 A N 8.152 130.998 122.820 0.044 0.000 2.842 331 A HA 0.671 4.992 4.320 0.001 0.000 0.339 331 A C -2.392 175.215 177.584 0.038 0.000 1.177 331 A CA -1.291 50.772 52.037 0.043 0.000 0.797 331 A CB 0.021 19.052 19.000 0.052 0.000 1.094 331 A HN 0.426 nan 8.150 nan 0.000 0.474 332 P HA 0.203 nan 4.420 nan 0.000 0.271 332 P C -2.176 175.142 177.300 0.030 0.000 1.233 332 P CA -0.878 62.243 63.100 0.036 0.000 0.789 332 P CB 0.802 32.526 31.700 0.040 0.000 0.951 333 P HA -0.087 nan 4.420 nan 0.000 0.217 333 P C 1.270 178.583 177.300 0.023 0.000 1.154 333 P CA 1.343 64.457 63.100 0.025 0.000 0.841 333 P CB -0.200 31.519 31.700 0.031 0.000 0.788 334 E N 0.576 120.804 120.200 0.047 0.000 2.515 334 E HA -0.143 4.208 4.350 0.001 0.000 0.201 334 E C 1.609 178.241 176.600 0.053 0.000 1.071 334 E CA 0.135 56.581 56.400 0.076 0.000 0.880 334 E CB -0.500 29.267 29.700 0.112 0.000 0.828 334 E HN 0.134 nan 8.360 nan 0.000 0.540 335 R N 1.034 121.542 120.500 0.014 0.000 2.189 335 R HA -0.271 4.070 4.340 0.001 0.000 0.252 335 R C 2.755 179.026 176.300 -0.047 0.000 1.134 335 R CA 3.365 59.462 56.100 -0.005 0.000 0.954 335 R CB -0.931 29.359 30.300 -0.017 0.000 0.890 335 R HN 0.386 nan 8.270 nan 0.000 0.443 336 K N -0.050 120.254 120.400 -0.160 0.000 2.366 336 K HA -0.196 4.125 4.320 0.001 0.000 0.202 336 K C 1.228 177.604 176.600 -0.375 0.000 1.045 336 K CA 2.066 58.142 56.287 -0.353 0.000 0.934 336 K CB -0.500 31.643 32.500 -0.595 0.000 0.746 336 K HN 0.459 nan 8.250 nan 0.000 0.470 337 Y N -1.921 118.399 120.300 0.033 0.000 2.666 337 Y HA 0.282 4.832 4.550 0.001 0.000 0.260 337 Y C 2.376 178.347 175.900 0.120 0.000 1.089 337 Y CA -0.751 57.393 58.100 0.074 0.000 1.246 337 Y CB -0.082 38.415 38.460 0.062 0.000 1.353 337 Y HN 0.150 nan 8.280 nan 0.000 0.558 338 S N 0.500 116.315 115.700 0.191 0.000 2.425 338 S HA -0.276 4.195 4.470 0.001 0.000 0.256 338 S C 2.064 176.729 174.600 0.108 0.000 1.101 338 S CA 2.599 60.873 58.200 0.123 0.000 1.188 338 S CB -0.622 62.615 63.200 0.061 0.000 1.085 338 S HN 0.230 nan 8.310 nan 0.000 0.439 339 V N 0.120 120.091 119.914 0.096 0.000 2.219 339 V HA -0.230 3.891 4.120 0.001 0.000 0.248 339 V C 1.889 178.011 176.094 0.046 0.000 1.053 339 V CA 2.409 64.735 62.300 0.043 0.000 1.009 339 V CB -1.335 30.514 31.823 0.043 0.000 0.636 339 V HN 0.797 nan 8.190 nan 0.000 0.445 340 W N 0.598 121.897 121.300 -0.001 0.000 2.290 340 W HA -0.286 4.375 4.660 0.001 0.000 0.323 340 W C 2.365 178.864 176.519 -0.035 0.000 1.260 340 W CA 2.603 59.932 57.345 -0.026 0.000 1.266 340 W CB -0.424 29.020 29.460 -0.027 0.000 1.149 340 W HN 0.204 nan 8.180 nan 0.000 0.482 341 I N 0.271 120.934 120.570 0.155 0.000 2.118 341 I HA -0.315 3.856 4.170 0.001 0.000 0.241 341 I C 2.646 178.666 176.117 -0.161 0.000 1.070 341 I CA 1.750 63.059 61.300 0.016 0.000 1.327 341 I CB -1.610 36.480 38.000 0.150 0.000 1.034 341 I HN 0.230 nan 8.210 nan 0.000 0.405 342 G N 0.774 109.509 108.800 -0.109 0.000 2.491 342 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 342 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 342 G C 1.715 176.451 174.900 -0.273 0.000 1.180 342 G CA 1.046 46.062 45.100 -0.141 0.000 0.774 342 G HN 0.515 nan 8.290 nan 0.000 0.562 343 G N 0.232 108.815 108.800 -0.362 0.000 2.469 343 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 343 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 343 G C 2.088 176.663 174.900 -0.543 0.000 1.150 343 G CA 1.742 46.562 45.100 -0.467 0.000 0.763 343 G HN 0.528 nan 8.290 nan 0.000 0.561 344 S N 0.282 115.569 115.700 -0.688 0.000 2.365 344 S HA -0.135 4.335 4.470 0.001 0.000 0.221 344 S C 2.400 176.804 174.600 -0.327 0.000 1.037 344 S CA 1.415 59.245 58.200 -0.617 0.000 1.060 344 S CB -0.365 62.413 63.200 -0.703 0.000 0.974 344 S HN 0.378 nan 8.310 nan 0.000 0.427 345 I N 1.303 121.723 120.570 -0.250 0.000 2.069 345 I HA -0.226 3.944 4.170 0.001 0.000 0.237 345 I C 2.513 178.497 176.117 -0.222 0.000 1.053 345 I CA 1.720 62.922 61.300 -0.163 0.000 1.311 345 I CB -0.704 37.233 38.000 -0.103 0.000 1.030 345 I HN 0.359 nan 8.210 nan 0.000 0.398 346 L N 1.041 122.088 121.223 -0.294 0.000 2.051 346 L HA -0.284 4.056 4.340 0.001 0.000 0.214 346 L C 2.721 179.118 176.870 -0.789 0.000 1.076 346 L CA 2.004 56.565 54.840 -0.465 0.000 0.758 346 L CB -0.373 41.377 42.059 -0.514 0.000 0.890 346 L HN 0.290 nan 8.230 nan 0.000 0.433 347 A N -0.590 121.813 122.820 -0.695 0.000 1.908 347 A HA -0.221 4.100 4.320 0.001 0.000 0.218 347 A C 2.229 179.812 177.584 -0.002 0.000 1.181 347 A CA 1.905 53.636 52.037 -0.509 0.000 0.627 347 A CB -0.929 17.967 19.000 -0.174 0.000 0.818 347 A HN 0.666 nan 8.150 nan 0.000 0.445 348 S N -0.610 115.068 115.700 -0.036 0.000 2.701 348 S HA 0.351 4.822 4.470 0.001 0.000 0.220 348 S C 0.301 174.949 174.600 0.080 0.000 0.954 348 S CA -0.323 57.920 58.200 0.072 0.000 0.936 348 S CB -0.596 62.621 63.200 0.028 0.000 0.777 348 S HN 0.353 nan 8.310 nan 0.000 0.518 349 L N 2.774 124.039 121.223 0.069 0.000 2.290 349 L HA 0.245 4.586 4.340 0.001 0.000 0.284 349 L C 1.794 178.761 176.870 0.161 0.000 1.078 349 L CA -0.465 54.424 54.840 0.081 0.000 0.815 349 L CB 0.993 43.062 42.059 0.017 0.000 1.162 349 L HN 0.359 nan 8.230 nan 0.000 0.435 350 S N 1.338 117.099 115.700 0.101 0.000 2.460 350 S HA -0.352 4.118 4.470 0.001 0.000 0.241 350 S C 1.884 176.542 174.600 0.097 0.000 1.051 350 S CA 2.173 60.428 58.200 0.092 0.000 1.223 350 S CB -0.803 62.429 63.200 0.053 0.000 1.160 350 S HN 0.825 nan 8.310 nan 0.000 0.424 351 T N 0.662 115.258 114.554 0.070 0.000 2.751 351 T HA -0.218 4.133 4.350 0.001 0.000 0.268 351 T C 1.379 176.112 174.700 0.054 0.000 1.045 351 T CA 1.840 63.971 62.100 0.051 0.000 1.142 351 T CB -0.885 68.004 68.868 0.034 0.000 0.851 351 T HN 0.456 nan 8.240 nan 0.000 0.474 352 F N 2.299 122.202 119.950 -0.078 0.000 2.216 352 F HA 0.010 4.538 4.527 0.001 0.000 0.300 352 F C 2.754 178.479 175.800 -0.125 0.000 1.085 352 F CA 1.893 59.786 58.000 -0.179 0.000 1.326 352 F CB -1.247 37.606 39.000 -0.244 0.000 1.027 352 F HN 0.376 nan 8.300 nan 0.000 0.497 353 Q N 0.171 119.940 119.800 -0.051 0.000 2.458 353 Q HA -0.237 4.104 4.340 0.001 0.000 0.215 353 Q C 1.655 177.640 176.000 -0.025 0.000 0.989 353 Q CA 1.964 57.795 55.803 0.048 0.000 0.895 353 Q CB -1.000 27.811 28.738 0.122 0.000 0.934 353 Q HN 0.623 nan 8.270 nan 0.000 0.475 354 Q N -1.778 117.944 119.800 -0.131 0.000 2.396 354 Q HA 0.196 4.537 4.340 0.001 0.000 0.209 354 Q C 1.674 177.590 176.000 -0.141 0.000 0.906 354 Q CA 0.649 56.406 55.803 -0.077 0.000 0.927 354 Q CB 0.267 28.983 28.738 -0.037 0.000 1.069 354 Q HN 0.594 nan 8.270 nan 0.000 0.523 355 M N -0.850 118.512 119.600 -0.395 0.000 2.200 355 M HA -0.001 4.479 4.480 0.001 0.000 0.265 355 M C 0.031 176.122 176.300 -0.348 0.000 1.066 355 M CA 0.211 55.257 55.300 -0.423 0.000 1.127 355 M CB -0.492 31.686 32.600 -0.703 0.000 1.379 355 M HN 0.102 nan 8.290 nan 0.000 0.420 356 W N 0.916 121.924 121.300 -0.487 0.000 2.377 356 W HA -0.010 4.650 4.660 0.001 0.000 0.341 356 W C -0.021 176.485 176.519 -0.021 0.000 1.240 356 W CA -0.049 57.167 57.345 -0.214 0.000 1.311 356 W CB -0.094 29.235 29.460 -0.218 0.000 1.175 356 W HN 0.008 nan 8.180 nan 0.000 0.571 357 I N 4.156 124.986 120.570 0.432 0.000 2.337 357 I HA 0.085 4.256 4.170 0.001 0.000 0.285 357 I C 0.832 177.214 176.117 0.443 0.000 1.041 357 I CA -0.642 60.870 61.300 0.355 0.000 1.199 357 I CB 0.237 38.440 38.000 0.338 0.000 1.370 357 I HN 0.352 nan 8.210 nan 0.000 0.470 358 T N 2.007 116.741 114.554 0.300 0.000 2.860 358 T HA 0.247 4.598 4.350 0.001 0.000 0.299 358 T C 1.358 176.166 174.700 0.179 0.000 1.045 358 T CA 0.089 62.332 62.100 0.239 0.000 1.071 358 T CB 1.455 70.389 68.868 0.110 0.000 0.985 358 T HN 0.671 nan 8.240 nan 0.000 0.537 359 K N 0.743 121.193 120.400 0.083 0.000 2.009 359 K HA -0.163 4.158 4.320 0.001 0.000 0.210 359 K C 2.383 178.847 176.600 -0.226 0.000 1.049 359 K CA 2.251 58.299 56.287 -0.400 0.000 0.929 359 K CB -1.624 30.786 32.500 -0.149 0.000 0.714 359 K HN 0.858 nan 8.250 nan 0.000 0.440 360 Q N 0.207 119.965 119.800 -0.071 0.000 2.047 360 Q HA -0.299 4.042 4.340 0.001 0.000 0.211 360 Q C 2.218 178.199 176.000 -0.032 0.000 1.005 360 Q CA 2.674 58.453 55.803 -0.040 0.000 0.866 360 Q CB -0.257 28.474 28.738 -0.012 0.000 0.938 360 Q HN 0.813 nan 8.270 nan 0.000 0.414 361 E N -0.607 119.595 120.200 0.002 0.000 2.068 361 E HA -0.277 4.074 4.350 0.001 0.000 0.207 361 E C 1.865 178.465 176.600 0.001 0.000 1.032 361 E CA 1.771 58.185 56.400 0.023 0.000 0.839 361 E CB -0.603 29.144 29.700 0.078 0.000 0.758 361 E HN 0.505 nan 8.360 nan 0.000 0.457 362 Y N 2.026 122.210 120.300 -0.194 0.000 2.315 362 Y HA -0.244 4.307 4.550 0.001 0.000 0.288 362 Y C 1.747 177.504 175.900 -0.239 0.000 1.154 362 Y CA 1.714 59.647 58.100 -0.280 0.000 1.229 362 Y CB 0.056 38.053 38.460 -0.772 0.000 0.980 362 Y HN -0.007 nan 8.280 nan 0.000 0.540 363 D N -0.139 120.206 120.400 -0.091 0.000 2.123 363 D HA -0.117 4.524 4.640 0.001 0.000 0.200 363 D C 1.788 178.011 176.300 -0.129 0.000 0.976 363 D CA 1.568 55.507 54.000 -0.103 0.000 0.831 363 D CB -0.068 40.701 40.800 -0.051 0.000 0.974 363 D HN 0.582 nan 8.370 nan 0.000 0.469 364 E N 1.348 121.491 120.200 -0.095 0.000 1.998 364 E HA 0.086 4.437 4.350 0.001 0.000 0.195 364 E C 1.061 177.599 176.600 -0.104 0.000 0.994 364 E CA 0.624 56.978 56.400 -0.077 0.000 0.835 364 E CB -0.131 29.542 29.700 -0.046 0.000 0.786 364 E HN 0.089 nan 8.360 nan 0.000 0.467 365 A N 1.057 123.821 122.820 -0.094 0.000 2.296 365 A HA 0.502 4.823 4.320 0.001 0.000 0.264 365 A C 0.625 178.089 177.584 -0.200 0.000 1.097 365 A CA 0.100 52.078 52.037 -0.100 0.000 0.811 365 A CB 0.226 19.197 19.000 -0.049 0.000 1.072 365 A HN 0.267 nan 8.150 nan 0.000 0.495 366 G N -1.190 107.493 108.800 -0.196 0.000 2.574 366 G HA2 0.483 4.443 3.960 0.001 0.000 0.248 366 G HA3 0.483 4.443 3.960 0.001 0.000 0.248 366 G C -1.527 173.181 174.900 -0.320 0.000 1.422 366 G CA -0.312 44.582 45.100 -0.345 0.000 1.051 366 G HN 0.487 nan 8.290 nan 0.000 0.560 367 P HA -0.081 nan 4.420 nan 0.000 0.228 367 P C 1.637 179.009 177.300 0.119 0.000 1.151 367 P CA 1.525 64.684 63.100 0.097 0.000 0.770 367 P CB 0.000 31.815 31.700 0.191 0.000 0.786 368 S N -0.157 115.602 115.700 0.099 0.000 2.447 368 S HA -0.144 4.327 4.470 0.001 0.000 0.233 368 S C 1.889 176.609 174.600 0.201 0.000 1.006 368 S CA 0.588 58.927 58.200 0.232 0.000 0.957 368 S CB -1.466 61.819 63.200 0.142 0.000 0.773 368 S HN 0.064 nan 8.310 nan 0.000 0.507 369 I N 2.762 123.390 120.570 0.098 0.000 2.315 369 I HA -0.183 3.988 4.170 0.001 0.000 0.251 369 I C 2.006 178.150 176.117 0.045 0.000 1.125 369 I CA 0.983 62.334 61.300 0.086 0.000 1.392 369 I CB -0.550 37.509 38.000 0.098 0.000 1.065 369 I HN 0.187 nan 8.210 nan 0.000 0.424 370 V N 0.728 120.610 119.914 -0.053 0.000 2.332 370 V HA -0.363 3.758 4.120 0.001 0.000 0.248 370 V C 2.391 178.324 176.094 -0.268 0.000 1.055 370 V CA 2.502 64.679 62.300 -0.206 0.000 1.038 370 V CB -1.721 29.897 31.823 -0.342 0.000 0.651 370 V HN 0.537 nan 8.190 nan 0.000 0.450 371 H N -0.127 118.942 119.070 -0.002 0.000 2.426 371 H HA -0.070 4.487 4.556 0.001 0.000 0.298 371 H C 1.319 176.649 175.328 0.004 0.000 1.107 371 H CA 0.834 56.879 56.048 -0.006 0.000 1.298 371 H CB -0.207 29.563 29.762 0.013 0.000 1.377 371 H HN 0.248 nan 8.280 nan 0.000 0.519 372 R N 2.604 123.170 120.500 0.110 0.000 2.345 372 R HA 0.117 4.457 4.340 0.001 0.000 0.331 372 R C -0.059 176.283 176.300 0.070 0.000 1.067 372 R CA 0.290 56.448 56.100 0.095 0.000 0.962 372 R CB 0.291 30.645 30.300 0.090 0.000 0.987 372 R HN 0.409 nan 8.270 nan 0.000 0.451 373 K N 0.962 121.409 120.400 0.079 0.000 2.303 373 K HA 0.330 4.651 4.320 0.001 0.000 0.233 373 K C 0.405 177.088 176.600 0.139 0.000 1.046 373 K CA -0.808 55.537 56.287 0.096 0.000 0.895 373 K CB 1.172 33.679 32.500 0.011 0.000 1.220 373 K HN 0.530 nan 8.250 nan 0.000 0.470 374 C N 0.000 119.411 119.300 0.185 0.000 2.653 374 C HA 0.000 4.461 4.460 0.001 0.000 0.325 374 C CA 0.000 59.092 59.018 0.123 0.000 1.963 374 C CB 0.000 27.744 27.740 0.007 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568