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 2iwm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLGSSSLSIR TTDDKSLFAR TMDFTMEPDS KVIIVPRNYG IRLLEKENVV DATA SEQUENCE INNSYAFVGM GSTDITSPVL YDGVNEKGLM GAMLYYATFA TYADEPKKGT DATA SEQUENCE RGINPVYVIS QVLGNCVTVD DVIEKLTSYT LLNEANIILG FAPPLHYTFT DATA SEQUENCE DASGESIVIE PDKTGITIHR KTIGVMTNSP GYEWHQTNLR AYIGVTPNPP DATA SEQUENCE QDIMMGDLDL TPFGQGAGGL GLPGDFTPSA RFLRVAYWKK YTEKAKNETE DATA SEQUENCE GVTNLFHILS SVNIPKGVVL TNEGKTDYTI YTSAMCAQSK NYYFKLYDNS DATA SEQUENCE RISAVSLMAE NLNSQDLITF EWDRKQDIKQ LNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.124 176.300 -0.294 0.000 1.140 1 M CA 0.000 55.023 55.300 -0.462 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 2 L N 2.567 123.580 121.223 -0.349 0.000 3.584 2 L HA 0.613 4.953 4.340 0.000 0.000 0.354 2 L C -0.430 176.217 176.870 -0.373 0.000 1.345 2 L CA 1.018 55.503 54.840 -0.592 0.000 0.970 2 L CB 0.780 42.715 42.059 -0.206 0.000 1.374 2 L HN 0.955 nan 8.230 nan 0.000 0.612 3 G N -0.025 108.656 108.800 -0.197 0.000 2.453 3 G HA2 0.437 4.397 3.960 0.000 0.000 0.665 3 G HA3 0.437 4.397 3.960 0.000 0.000 0.665 3 G C -1.058 173.832 174.900 -0.017 0.000 1.411 3 G CA -0.146 44.940 45.100 -0.024 0.000 0.889 3 G HN 0.921 nan 8.290 nan 0.000 0.651 4 S N -1.052 114.672 115.700 0.039 0.000 2.614 4 S HA 0.831 5.301 4.470 0.000 0.000 0.280 4 S C -0.731 173.896 174.600 0.045 0.000 1.111 4 S CA -0.292 57.911 58.200 0.004 0.000 0.847 4 S CB 1.461 64.655 63.200 -0.010 0.000 1.079 4 S HN 1.814 nan 8.310 nan 0.000 0.452 5 S N 1.303 117.006 115.700 0.005 0.000 2.526 5 S HA 0.954 5.424 4.470 0.000 0.000 0.293 5 S C -0.606 173.965 174.600 -0.048 0.000 1.092 5 S CA -0.639 57.562 58.200 0.002 0.000 0.980 5 S CB 1.684 64.891 63.200 0.011 0.000 1.048 5 S HN 1.396 nan 8.310 nan 0.000 0.483 6 S N 1.824 117.488 115.700 -0.060 0.000 2.588 6 S HA 0.912 5.382 4.470 0.000 0.000 0.275 6 S C -1.025 173.510 174.600 -0.108 0.000 1.130 6 S CA -0.954 57.176 58.200 -0.116 0.000 0.855 6 S CB 1.287 64.514 63.200 0.045 0.000 1.116 6 S HN 1.135 nan 8.310 nan 0.000 0.472 7 L N -1.058 120.065 121.223 -0.166 0.000 2.775 7 L HA 0.926 5.266 4.340 0.000 0.000 0.263 7 L C -0.966 175.916 176.870 0.020 0.000 1.017 7 L CA -0.876 53.934 54.840 -0.049 0.000 0.891 7 L CB 1.527 43.535 42.059 -0.085 0.000 1.482 7 L HN 0.954 nan 8.230 nan 0.000 0.410 8 S N 1.027 116.802 115.700 0.125 0.000 2.638 8 S HA 0.933 5.403 4.470 0.000 0.000 0.302 8 S C -0.457 174.178 174.600 0.058 0.000 1.096 8 S CA -0.514 57.782 58.200 0.160 0.000 0.953 8 S CB 2.017 65.373 63.200 0.260 0.000 1.107 8 S HN 1.146 nan 8.310 nan 0.000 0.503 9 I N -1.913 118.684 120.570 0.044 0.000 3.095 9 I HA 0.817 4.987 4.170 0.000 0.000 0.310 9 I C -1.265 174.860 176.117 0.014 0.000 1.196 9 I CA -1.305 60.002 61.300 0.012 0.000 0.985 9 I CB 2.263 40.255 38.000 -0.013 0.000 1.250 9 I HN 0.718 nan 8.210 nan 0.000 0.446 10 R N 2.068 122.570 120.500 0.002 0.000 2.494 10 R HA 0.572 4.912 4.340 0.000 0.000 0.305 10 R C -0.513 175.783 176.300 -0.008 0.000 0.959 10 R CA -0.103 55.999 56.100 0.002 0.000 0.864 10 R CB 1.693 31.995 30.300 0.004 0.000 1.159 10 R HN 0.931 nan 8.270 nan 0.000 0.446 11 T N -0.082 114.467 114.554 -0.010 0.000 2.874 11 T HA 0.132 4.482 4.350 0.000 0.000 0.281 11 T C 1.278 175.971 174.700 -0.010 0.000 0.994 11 T CA -0.025 62.066 62.100 -0.016 0.000 1.015 11 T CB 1.379 70.234 68.868 -0.022 0.000 1.028 11 T HN 0.712 nan 8.240 nan 0.000 0.523 12 T N -1.557 112.989 114.554 -0.012 0.000 2.881 12 T HA -0.111 4.239 4.350 0.000 0.000 0.270 12 T C 1.424 176.120 174.700 -0.007 0.000 1.068 12 T CA 1.048 63.143 62.100 -0.008 0.000 1.131 12 T CB -0.629 68.233 68.868 -0.009 0.000 0.871 12 T HN 0.635 nan 8.240 nan 0.000 0.479 13 D N 1.382 121.777 120.400 -0.008 0.000 2.357 13 D HA -0.087 4.553 4.640 0.000 0.000 0.216 13 D C 0.536 176.835 176.300 -0.001 0.000 0.973 13 D CA 0.775 54.771 54.000 -0.005 0.000 0.912 13 D CB -0.469 40.327 40.800 -0.008 0.000 0.900 13 D HN 0.356 nan 8.370 nan 0.000 0.501 14 D N -1.040 119.360 120.400 -0.001 0.000 3.091 14 D HA -0.155 4.485 4.640 0.000 0.000 0.216 14 D C -0.422 175.882 176.300 0.007 0.000 1.129 14 D CA 0.604 54.605 54.000 0.003 0.000 0.913 14 D CB -0.992 39.810 40.800 0.003 0.000 1.101 14 D HN 0.341 nan 8.370 nan 0.000 0.426 15 K N -0.347 120.057 120.400 0.007 0.000 2.166 15 K HA 0.678 4.998 4.320 0.000 0.000 0.245 15 K C -0.275 176.335 176.600 0.017 0.000 0.967 15 K CA -0.559 55.736 56.287 0.014 0.000 0.863 15 K CB 1.777 34.286 32.500 0.015 0.000 1.107 15 K HN -0.167 nan 8.250 nan 0.000 0.436 16 S N 1.565 117.284 115.700 0.031 0.000 2.478 16 S HA 0.532 5.002 4.470 0.000 0.000 0.312 16 S C -1.195 173.446 174.600 0.068 0.000 1.094 16 S CA -0.705 57.521 58.200 0.044 0.000 1.081 16 S CB 0.468 63.697 63.200 0.048 0.000 1.007 16 S HN 0.269 nan 8.310 nan 0.000 0.475 17 L N 3.226 124.491 121.223 0.070 0.000 2.341 17 L HA 0.730 5.070 4.340 0.000 0.000 0.267 17 L C -0.795 176.178 176.870 0.173 0.000 1.009 17 L CA -0.528 54.367 54.840 0.093 0.000 0.819 17 L CB 1.447 43.504 42.059 -0.003 0.000 1.323 17 L HN 0.665 nan 8.230 nan 0.000 0.425 18 F N 1.436 121.407 119.950 0.035 0.000 2.576 18 F HA 0.897 5.424 4.527 -0.000 0.000 0.313 18 F C -0.867 174.976 175.800 0.072 0.000 1.078 18 F CA -0.500 57.528 58.000 0.046 0.000 0.921 18 F CB 1.766 40.804 39.000 0.063 0.000 1.232 18 F HN 0.569 nan 8.300 nan 0.000 0.459 19 A N 4.321 126.522 122.820 -1.031 0.000 2.587 19 A HA 0.937 5.257 4.320 0.000 0.000 0.293 19 A C -1.635 175.492 177.584 -0.763 0.000 1.087 19 A CA -0.929 50.734 52.037 -0.624 0.000 0.692 19 A CB 1.955 20.878 19.000 -0.129 0.000 1.291 19 A HN 1.049 nan 8.150 nan 0.000 0.407 20 R N -0.792 119.511 120.500 -0.328 0.000 2.594 20 R HA 0.657 4.997 4.340 0.000 0.000 0.265 20 R C -0.536 175.679 176.300 -0.142 0.000 1.070 20 R CA 0.165 56.142 56.100 -0.205 0.000 0.909 20 R CB 0.331 30.574 30.300 -0.095 0.000 1.243 20 R HN 0.918 nan 8.270 nan 0.000 0.455 21 T N -0.199 114.253 114.554 -0.169 0.000 2.849 21 T HA 0.579 4.929 4.350 0.000 0.000 0.284 21 T C 0.070 174.571 174.700 -0.331 0.000 1.004 21 T CA -0.781 61.166 62.100 -0.254 0.000 1.021 21 T CB 0.962 69.732 68.868 -0.165 0.000 1.013 21 T HN 0.689 nan 8.240 nan 0.000 0.527 22 M N 2.199 121.486 119.600 -0.521 0.000 2.204 22 M HA 0.443 4.923 4.480 0.000 0.000 0.293 22 M C -1.994 174.116 176.300 -0.317 0.000 0.994 22 M CA -0.455 54.560 55.300 -0.475 0.000 0.925 22 M CB 1.559 33.672 32.600 -0.813 0.000 1.577 22 M HN 0.591 nan 8.290 nan 0.000 0.439 23 D N 3.831 124.105 120.400 -0.210 0.000 2.217 23 D HA 0.704 5.344 4.640 0.000 0.000 0.248 23 D C -1.216 175.029 176.300 -0.091 0.000 1.008 23 D CA 0.218 54.110 54.000 -0.180 0.000 0.914 23 D CB 1.847 42.558 40.800 -0.148 0.000 1.182 23 D HN 0.530 nan 8.370 nan 0.000 0.451 24 F N -0.876 118.826 119.950 -0.413 0.000 3.031 24 F HA 0.129 4.656 4.527 -0.000 0.000 0.326 24 F C 0.096 175.627 175.800 -0.448 0.000 1.143 24 F CA -0.717 57.057 58.000 -0.378 0.000 0.871 24 F CB 0.717 39.529 39.000 -0.313 0.000 1.377 24 F HN 0.246 nan 8.300 nan 0.000 0.462 25 T N -0.281 113.616 114.554 -1.095 0.000 3.054 25 T HA 0.481 4.831 4.350 0.000 0.000 0.255 25 T C -0.016 174.400 174.700 -0.472 0.000 1.035 25 T CA 0.695 62.383 62.100 -0.687 0.000 0.941 25 T CB -0.237 68.268 68.868 -0.605 0.000 1.026 25 T HN 0.677 nan 8.240 nan 0.000 0.533 26 M N -1.175 118.115 119.600 -0.517 0.000 3.196 26 M HA 0.548 5.028 4.480 0.000 0.000 0.279 26 M C -2.159 174.202 176.300 0.101 0.000 1.173 26 M CA -1.093 54.162 55.300 -0.076 0.000 0.820 26 M CB 1.294 33.833 32.600 -0.102 0.000 1.621 26 M HN -0.266 nan 8.290 nan 0.000 0.521 27 E N 1.699 122.018 120.200 0.198 0.000 2.227 27 E HA 0.590 4.940 4.350 0.000 0.000 0.282 27 E C -2.627 174.070 176.600 0.161 0.000 1.015 27 E CA -1.513 55.036 56.400 0.247 0.000 0.823 27 E CB 1.020 30.897 29.700 0.295 0.000 1.081 27 E HN 0.465 nan 8.360 nan 0.000 0.396 28 P HA 0.192 nan 4.420 nan 0.000 0.284 28 P C -1.035 176.189 177.300 -0.126 0.000 1.287 28 P CA -0.758 62.376 63.100 0.057 0.000 0.824 28 P CB 0.593 32.344 31.700 0.085 0.000 1.180 29 D N -0.448 119.878 120.400 -0.123 0.000 2.336 29 D HA 0.335 4.975 4.640 0.000 0.000 0.249 29 D C -0.486 175.636 176.300 -0.296 0.000 1.213 29 D CA -0.114 53.755 54.000 -0.218 0.000 0.870 29 D CB -0.186 40.536 40.800 -0.129 0.000 1.076 29 D HN 0.029 nan 8.370 nan 0.000 0.483 30 S N 1.615 116.960 115.700 -0.592 0.000 2.547 30 S HA 0.545 5.015 4.470 0.000 0.000 0.281 30 S C -0.501 173.621 174.600 -0.795 0.000 1.118 30 S CA -1.059 56.801 58.200 -0.566 0.000 0.947 30 S CB 1.849 64.748 63.200 -0.502 0.000 1.053 30 S HN 0.512 nan 8.310 nan 0.000 0.482 31 K N 0.360 120.527 120.400 -0.389 0.000 2.409 31 K HA 0.666 4.986 4.320 0.000 0.000 0.252 31 K C -0.714 175.812 176.600 -0.123 0.000 1.036 31 K CA -0.876 55.271 56.287 -0.233 0.000 0.871 31 K CB 0.915 33.322 32.500 -0.155 0.000 1.374 31 K HN 0.412 nan 8.250 nan 0.000 0.459 32 V N 1.160 121.035 119.914 -0.065 0.000 2.498 32 V HA 0.488 4.608 4.120 0.000 0.000 0.279 32 V C -0.572 175.501 176.094 -0.035 0.000 1.048 32 V CA -0.511 61.699 62.300 -0.149 0.000 0.967 32 V CB 0.017 31.734 31.823 -0.176 0.000 0.988 32 V HN 0.646 nan 8.190 nan 0.000 0.473 33 I N 7.057 127.540 120.570 -0.145 0.000 2.465 33 I HA 0.474 4.644 4.170 0.000 0.000 0.291 33 I C -0.435 175.586 176.117 -0.160 0.000 1.014 33 I CA -0.546 60.668 61.300 -0.143 0.000 1.093 33 I CB 2.027 39.907 38.000 -0.200 0.000 1.267 33 I HN 0.455 nan 8.210 nan 0.000 0.431 34 I N 6.593 127.074 120.570 -0.149 0.000 2.330 34 I HA 0.297 4.467 4.170 0.000 0.000 0.289 34 I C -0.388 175.506 176.117 -0.373 0.000 1.001 34 I CA -0.720 60.460 61.300 -0.199 0.000 1.193 34 I CB 1.698 39.665 38.000 -0.055 0.000 1.345 34 I HN 0.189 nan 8.210 nan 0.000 0.461 35 V N 9.216 128.745 119.914 -0.642 0.000 2.364 35 V HA 0.268 4.388 4.120 0.000 0.000 0.272 35 V C -1.838 173.910 176.094 -0.577 0.000 1.036 35 V CA -1.487 60.328 62.300 -0.808 0.000 0.880 35 V CB 1.218 32.219 31.823 -1.369 0.000 0.991 35 V HN 0.583 nan 8.190 nan 0.000 0.460 36 P HA 0.254 nan 4.420 nan 0.000 0.274 36 P C -0.293 176.968 177.300 -0.063 0.000 1.246 36 P CA -0.653 62.367 63.100 -0.134 0.000 0.795 36 P CB 0.892 32.564 31.700 -0.047 0.000 1.006 37 R N 0.721 121.221 120.500 -0.001 0.000 2.756 37 R HA 0.003 4.343 4.340 0.000 0.000 0.264 37 R C 0.701 177.025 176.300 0.040 0.000 1.026 37 R CA 0.461 56.579 56.100 0.031 0.000 1.121 37 R CB -0.720 29.597 30.300 0.029 0.000 0.999 37 R HN 0.588 nan 8.270 nan 0.000 0.449 38 N N -0.395 118.326 118.700 0.034 0.000 2.741 38 N HA -0.296 4.444 4.740 0.000 0.000 0.250 38 N C -0.002 175.536 175.510 0.046 0.000 1.115 38 N CA 0.649 53.711 53.050 0.020 0.000 0.724 38 N CB -1.050 37.434 38.487 -0.005 0.000 1.090 38 N HN 0.637 nan 8.380 nan 0.000 0.558 39 Y N 1.058 121.326 120.300 -0.052 0.000 2.314 39 Y HA 0.164 4.714 4.550 -0.000 0.000 0.294 39 Y C 1.378 177.245 175.900 -0.055 0.000 1.119 39 Y CA 1.642 59.705 58.100 -0.062 0.000 1.179 39 Y CB 0.438 38.846 38.460 -0.087 0.000 1.025 39 Y HN 0.218 nan 8.280 nan 0.000 0.541 40 G N 1.313 110.161 108.800 0.080 0.000 3.409 40 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 40 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 40 G C -1.354 173.585 174.900 0.064 0.000 1.017 40 G CA -0.254 44.839 45.100 -0.013 0.000 0.854 40 G HN 0.297 nan 8.290 nan 0.000 0.508 41 I N 3.189 123.759 120.570 -0.000 0.000 2.466 41 I HA 0.472 4.642 4.170 0.000 0.000 0.289 41 I C 0.952 176.920 176.117 -0.249 0.000 1.026 41 I CA -1.079 60.160 61.300 -0.101 0.000 1.078 41 I CB 1.728 39.692 38.000 -0.061 0.000 1.249 41 I HN 0.589 nan 8.210 nan 0.000 0.429 42 R N 4.442 124.707 120.500 -0.392 0.000 2.801 42 R HA 0.250 4.590 4.340 0.000 0.000 0.273 42 R C 0.084 176.089 176.300 -0.492 0.000 1.080 42 R CA -0.637 55.246 56.100 -0.363 0.000 1.197 42 R CB 0.738 30.894 30.300 -0.241 0.000 1.109 42 R HN 0.435 nan 8.270 nan 0.000 0.535 43 L N 0.011 121.090 121.223 -0.239 0.000 2.349 43 L HA 0.246 4.586 4.340 0.000 0.000 0.200 43 L C 0.199 177.103 176.870 0.058 0.000 1.064 43 L CA 0.999 55.743 54.840 -0.160 0.000 0.821 43 L CB -0.447 41.503 42.059 -0.182 0.000 1.027 43 L HN 0.366 nan 8.230 nan 0.000 0.476 44 L N -0.524 120.728 121.223 0.049 0.000 2.346 44 L HA 0.346 4.686 4.340 0.000 0.000 0.276 44 L C 1.086 178.043 176.870 0.143 0.000 1.006 44 L CA -0.091 54.812 54.840 0.104 0.000 0.817 44 L CB 1.445 43.527 42.059 0.039 0.000 1.272 44 L HN -0.026 nan 8.230 nan 0.000 0.421 45 E N 1.138 121.446 120.200 0.179 0.000 2.347 45 E HA -0.081 4.269 4.350 0.000 0.000 0.196 45 E C 1.242 177.889 176.600 0.079 0.000 1.008 45 E CA 1.072 57.565 56.400 0.155 0.000 0.852 45 E CB 0.260 30.025 29.700 0.110 0.000 0.783 45 E HN 0.415 nan 8.360 nan 0.000 0.505 46 K N -0.237 120.198 120.400 0.059 0.000 2.367 46 K HA 0.137 4.457 4.320 0.000 0.000 0.194 46 K C -0.205 176.412 176.600 0.028 0.000 1.027 46 K CA 0.194 56.504 56.287 0.038 0.000 1.075 46 K CB 0.535 33.056 32.500 0.034 0.000 0.845 46 K HN 0.047 nan 8.250 nan 0.000 0.529 47 E N -0.198 120.018 120.200 0.026 0.000 2.227 47 E HA 0.142 4.492 4.350 0.000 0.000 0.268 47 E C -0.981 175.620 176.600 0.003 0.000 0.907 47 E CA -0.520 55.886 56.400 0.011 0.000 0.786 47 E CB 1.693 31.398 29.700 0.007 0.000 1.191 47 E HN 0.042 nan 8.360 nan 0.000 0.411 48 N N 1.586 120.282 118.700 -0.006 0.000 2.758 48 N HA 0.123 4.863 4.740 0.000 0.000 0.293 48 N C -1.114 174.378 175.510 -0.029 0.000 1.273 48 N CA -0.160 52.879 53.050 -0.018 0.000 1.022 48 N CB 0.393 38.870 38.487 -0.018 0.000 1.334 48 N HN 0.107 nan 8.380 nan 0.000 0.519 49 V N 1.718 121.613 119.914 -0.032 0.000 2.364 49 V HA 0.274 4.394 4.120 0.000 0.000 0.272 49 V C 0.354 176.412 176.094 -0.059 0.000 1.036 49 V CA -0.651 61.627 62.300 -0.037 0.000 0.880 49 V CB 1.231 33.038 31.823 -0.026 0.000 0.991 49 V HN -0.066 nan 8.190 nan 0.000 0.460 50 V N 6.021 125.900 119.914 -0.058 0.000 2.472 50 V HA 0.461 4.581 4.120 0.000 0.000 0.290 50 V C 0.040 176.102 176.094 -0.052 0.000 1.037 50 V CA -0.544 61.714 62.300 -0.071 0.000 0.908 50 V CB 1.954 33.731 31.823 -0.076 0.000 0.985 50 V HN 0.608 nan 8.190 nan 0.000 0.454 51 I N 4.302 124.840 120.570 -0.052 0.000 2.312 51 I HA 0.250 4.420 4.170 0.000 0.000 0.290 51 I C 0.452 176.559 176.117 -0.016 0.000 1.008 51 I CA -0.199 61.089 61.300 -0.022 0.000 1.226 51 I CB 1.228 39.228 38.000 -0.001 0.000 1.371 51 I HN 0.683 nan 8.210 nan 0.000 0.468 52 N N 7.628 126.316 118.700 -0.020 0.000 2.440 52 N HA -0.029 4.711 4.740 0.000 0.000 0.265 52 N C -0.433 175.071 175.510 -0.011 0.000 1.239 52 N CA -0.040 52.999 53.050 -0.018 0.000 0.909 52 N CB 0.656 39.123 38.487 -0.033 0.000 1.066 52 N HN 0.589 nan 8.380 nan 0.000 0.474 53 N N 2.646 121.358 118.700 0.020 0.000 2.419 53 N HA 0.055 4.795 4.740 0.000 0.000 0.264 53 N C 0.296 175.772 175.510 -0.056 0.000 1.031 53 N CA -0.473 52.593 53.050 0.028 0.000 0.951 53 N CB 1.319 39.902 38.487 0.160 0.000 1.101 53 N HN 0.294 nan 8.380 nan 0.000 0.488 54 S N 1.667 117.233 115.700 -0.223 0.000 2.399 54 S HA -0.077 4.393 4.470 0.000 0.000 0.231 54 S C -0.047 174.298 174.600 -0.424 0.000 1.022 54 S CA 1.027 58.960 58.200 -0.446 0.000 0.983 54 S CB -0.402 62.297 63.200 -0.836 0.000 0.803 54 S HN 0.649 nan 8.310 nan 0.000 0.480 55 Y N 0.312 120.681 120.300 0.115 0.000 2.528 55 Y HA 0.724 5.274 4.550 0.000 0.000 0.335 55 Y C 0.277 176.294 175.900 0.196 0.000 1.093 55 Y CA -1.897 56.287 58.100 0.141 0.000 1.134 55 Y CB 0.657 39.203 38.460 0.143 0.000 1.253 55 Y HN 0.021 nan 8.280 nan 0.000 0.478 56 A N 2.151 125.161 122.820 0.317 0.000 2.295 56 A HA 0.888 5.208 4.320 0.000 0.000 0.318 56 A C -1.182 176.549 177.584 0.245 0.000 1.134 56 A CA -0.343 51.764 52.037 0.116 0.000 0.827 56 A CB 0.088 19.110 19.000 0.035 0.000 1.136 56 A HN 0.704 nan 8.150 nan 0.000 0.493 57 F N -1.001 118.969 119.950 0.034 0.000 2.741 57 F HA 0.681 5.208 4.527 0.000 0.000 0.311 57 F C -1.165 174.622 175.800 -0.023 0.000 1.149 57 F CA -1.202 56.810 58.000 0.020 0.000 0.930 57 F CB 1.237 40.258 39.000 0.035 0.000 1.312 57 F HN 0.618 nan 8.300 nan 0.000 0.450 58 V N 0.939 120.961 119.914 0.180 0.000 2.789 58 V HA 1.024 5.144 4.120 0.000 0.000 0.311 58 V C -0.550 175.475 176.094 -0.115 0.000 1.073 58 V CA 0.333 62.624 62.300 -0.014 0.000 0.921 58 V CB 1.422 33.233 31.823 -0.020 0.000 1.009 58 V HN 1.751 nan 8.190 nan 0.000 0.426 59 G N 4.553 113.124 108.800 -0.381 0.000 2.430 59 G HA2 0.497 4.457 3.960 0.000 0.000 0.300 59 G HA3 0.497 4.457 3.960 0.000 0.000 0.300 59 G C -1.769 172.775 174.900 -0.593 0.000 1.330 59 G CA -0.856 43.854 45.100 -0.651 0.000 0.813 59 G HN 0.890 nan 8.290 nan 0.000 0.487 60 M N 0.496 119.890 119.600 -0.343 0.000 2.277 60 M HA 0.732 5.212 4.480 0.000 0.000 0.350 60 M C 0.487 176.558 176.300 -0.382 0.000 1.180 60 M CA 0.592 55.768 55.300 -0.206 0.000 1.103 60 M CB 1.136 33.733 32.600 -0.005 0.000 1.577 60 M HN 1.407 nan 8.290 nan 0.000 0.459 61 G N 0.817 109.308 108.800 -0.515 0.000 2.427 61 G HA2 0.493 4.453 3.960 0.000 0.000 0.306 61 G HA3 0.493 4.453 3.960 0.000 0.000 0.306 61 G C -2.003 172.601 174.900 -0.493 0.000 1.280 61 G CA -0.491 44.046 45.100 -0.938 0.000 0.837 61 G HN 0.742 nan 8.290 nan 0.000 0.482 62 S N -1.588 113.891 115.700 -0.368 0.000 2.536 62 S HA 0.655 5.125 4.470 0.000 0.000 0.298 62 S C 0.792 175.332 174.600 -0.099 0.000 1.083 62 S CA 0.545 58.657 58.200 -0.145 0.000 0.995 62 S CB 1.618 64.806 63.200 -0.021 0.000 1.058 62 S HN 1.513 nan 8.310 nan 0.000 0.488 63 T N 0.040 114.549 114.554 -0.075 0.000 3.129 63 T HA 0.294 4.645 4.350 0.000 0.000 0.267 63 T C 0.142 174.835 174.700 -0.011 0.000 1.018 63 T CA -0.252 61.824 62.100 -0.041 0.000 0.903 63 T CB -0.079 68.754 68.868 -0.058 0.000 1.067 63 T HN 0.462 nan 8.240 nan 0.000 0.549 64 D N 1.810 122.204 120.400 -0.009 0.000 2.348 64 D HA 0.195 4.835 4.640 0.000 0.000 0.216 64 D C 1.099 177.410 176.300 0.019 0.000 0.970 64 D CA 0.381 54.381 54.000 0.001 0.000 0.889 64 D CB 0.187 40.986 40.800 -0.000 0.000 0.912 64 D HN 0.746 nan 8.370 nan 0.000 0.524 65 I N -4.486 116.108 120.570 0.040 0.000 3.690 65 I HA 0.304 4.474 4.170 0.000 0.000 0.280 65 I C 1.199 177.378 176.117 0.103 0.000 1.145 65 I CA -0.790 60.551 61.300 0.068 0.000 1.144 65 I CB 0.850 38.894 38.000 0.072 0.000 1.378 65 I HN -0.469 nan 8.210 nan 0.000 0.478 66 T N 0.226 114.862 114.554 0.137 0.000 2.812 66 T HA 0.043 4.394 4.350 0.000 0.000 0.264 66 T C 0.809 175.586 174.700 0.128 0.000 1.042 66 T CA 1.068 63.232 62.100 0.107 0.000 1.140 66 T CB -0.259 68.658 68.868 0.081 0.000 0.870 66 T HN 0.568 nan 8.240 nan 0.000 0.445 67 S N 1.784 117.594 115.700 0.183 0.000 2.578 67 S HA 0.460 4.931 4.470 0.000 0.000 0.301 67 S C -2.680 172.057 174.600 0.229 0.000 1.091 67 S CA -1.414 56.878 58.200 0.154 0.000 1.032 67 S CB 1.679 64.819 63.200 -0.100 0.000 1.064 67 S HN 0.154 nan 8.310 nan 0.000 0.508 68 P HA 0.109 nan 4.420 nan 0.000 0.268 68 P C -0.974 176.426 177.300 0.167 0.000 1.204 68 P CA -0.103 63.034 63.100 0.062 0.000 0.768 68 P CB 0.378 32.029 31.700 -0.081 0.000 0.842 69 V N 5.297 125.261 119.914 0.083 0.000 2.370 69 V HA 0.213 4.333 4.120 0.000 0.000 0.279 69 V C 0.437 176.457 176.094 -0.123 0.000 1.029 69 V CA -0.577 61.758 62.300 0.059 0.000 0.870 69 V CB 1.273 33.091 31.823 -0.007 0.000 0.984 69 V HN 0.422 nan 8.190 nan 0.000 0.451 70 L N 5.835 127.041 121.223 -0.029 0.000 2.296 70 L HA 0.418 4.758 4.340 0.000 0.000 0.286 70 L C 0.385 177.255 176.870 0.000 0.000 1.023 70 L CA -0.157 54.621 54.840 -0.102 0.000 0.812 70 L CB 1.525 43.628 42.059 0.074 0.000 1.223 70 L HN 0.671 nan 8.230 nan 0.000 0.421 71 Y N 0.780 121.172 120.300 0.153 0.000 2.457 71 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 71 Y C 0.574 176.607 175.900 0.221 0.000 1.125 71 Y CA -0.687 57.526 58.100 0.189 0.000 1.254 71 Y CB -0.083 38.520 38.460 0.238 0.000 1.012 71 Y HN 0.659 nan 8.280 nan 0.000 0.555 72 D N -3.299 117.306 120.400 0.341 0.000 2.755 72 D HA 0.550 5.190 4.640 0.000 0.000 0.277 72 D C -0.227 176.252 176.300 0.298 0.000 1.261 72 D CA -0.253 53.953 54.000 0.344 0.000 0.759 72 D CB 1.073 42.194 40.800 0.534 0.000 1.279 72 D HN 0.202 nan 8.370 nan 0.000 0.420 73 G N -1.644 107.346 108.800 0.318 0.000 2.317 73 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 73 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 73 G C -2.007 173.056 174.900 0.271 0.000 1.287 73 G CA -0.171 45.111 45.100 0.303 0.000 0.850 73 G HN 1.257 nan 8.290 nan 0.000 0.515 74 V N 0.765 120.837 119.914 0.264 0.000 2.760 74 V HA 0.745 4.865 4.120 0.000 0.000 0.309 74 V C -0.857 175.362 176.094 0.207 0.000 1.077 74 V CA -0.392 62.031 62.300 0.205 0.000 0.910 74 V CB 1.803 33.763 31.823 0.227 0.000 1.008 74 V HN 1.477 nan 8.190 nan 0.000 0.424 75 N N 3.451 122.237 118.700 0.142 0.000 2.502 75 N HA 0.328 5.068 4.740 0.000 0.000 0.280 75 N C 0.599 176.161 175.510 0.087 0.000 1.223 75 N CA -0.071 53.087 53.050 0.181 0.000 0.966 75 N CB 0.800 39.354 38.487 0.112 0.000 1.203 75 N HN 0.789 nan 8.380 nan 0.000 0.565 76 E N -1.295 118.954 120.200 0.081 0.000 2.478 76 E HA -0.050 4.300 4.350 0.000 0.000 0.198 76 E C 0.213 176.779 176.600 -0.057 0.000 1.046 76 E CA 0.637 57.058 56.400 0.035 0.000 0.870 76 E CB -0.073 29.676 29.700 0.081 0.000 0.818 76 E HN 0.302 nan 8.360 nan 0.000 0.527 77 K N 0.005 120.298 120.400 -0.180 0.000 2.372 77 K HA 0.172 4.492 4.320 0.000 0.000 0.200 77 K C 0.913 177.439 176.600 -0.123 0.000 1.022 77 K CA 0.461 56.621 56.287 -0.212 0.000 1.125 77 K CB 1.080 33.322 32.500 -0.431 0.000 0.855 77 K HN 0.341 nan 8.250 nan 0.000 0.524 78 G N 1.115 109.876 108.800 -0.064 0.000 2.176 78 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 78 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 78 G C -0.293 174.599 174.900 -0.014 0.000 0.986 78 G CA -0.177 44.912 45.100 -0.019 0.000 0.643 78 G HN 0.217 nan 8.290 nan 0.000 0.522 79 L N 1.393 122.591 121.223 -0.042 0.000 2.367 79 L HA 0.805 5.145 4.340 0.000 0.000 0.275 79 L C 0.533 177.413 176.870 0.018 0.000 1.129 79 L CA 0.152 54.975 54.840 -0.028 0.000 0.839 79 L CB 0.699 42.715 42.059 -0.072 0.000 1.133 79 L HN 0.268 nan 8.230 nan 0.000 0.453 80 M N 3.664 123.274 119.600 0.017 0.000 2.535 80 M HA 0.768 5.248 4.480 0.000 0.000 0.314 80 M C 0.033 176.267 176.300 -0.110 0.000 1.153 80 M CA -0.515 54.780 55.300 -0.009 0.000 0.924 80 M CB 2.279 34.873 32.600 -0.010 0.000 1.710 80 M HN 0.713 nan 8.290 nan 0.000 0.451 81 G N 0.714 109.394 108.800 -0.199 0.000 2.576 81 G HA2 0.846 4.806 3.960 0.000 0.000 0.290 81 G HA3 0.846 4.806 3.960 0.000 0.000 0.290 81 G C -2.426 172.289 174.900 -0.308 0.000 1.442 81 G CA -0.460 44.421 45.100 -0.366 0.000 0.792 81 G HN 0.934 nan 8.290 nan 0.000 0.491 82 A N -0.075 122.517 122.820 -0.380 0.000 2.609 82 A HA 0.866 5.186 4.320 0.000 0.000 0.291 82 A C -0.515 177.062 177.584 -0.011 0.000 1.096 82 A CA -0.464 51.566 52.037 -0.011 0.000 0.684 82 A CB 1.571 20.734 19.000 0.271 0.000 1.282 82 A HN 1.723 nan 8.150 nan 0.000 0.412 83 M N 0.360 120.052 119.600 0.153 0.000 2.436 83 M HA 0.903 5.383 4.480 0.000 0.000 0.331 83 M C -1.771 174.577 176.300 0.080 0.000 1.135 83 M CA -0.565 54.800 55.300 0.108 0.000 0.987 83 M CB 1.299 34.051 32.600 0.254 0.000 1.687 83 M HN 0.358 nan 8.290 nan 0.000 0.445 84 L N 2.536 123.781 121.223 0.036 0.000 2.422 84 L HA 0.510 4.850 4.340 0.000 0.000 0.264 84 L C -0.864 176.174 176.870 0.281 0.000 0.984 84 L CA -0.384 54.562 54.840 0.177 0.000 0.819 84 L CB 1.819 43.992 42.059 0.190 0.000 1.330 84 L HN 0.593 nan 8.230 nan 0.000 0.410 85 Y N 2.040 122.409 120.300 0.115 0.000 2.903 85 Y HA -0.102 4.448 4.550 0.000 0.000 0.338 85 Y C -0.131 175.826 175.900 0.094 0.000 1.265 85 Y CA 1.326 59.488 58.100 0.103 0.000 1.532 85 Y CB 0.164 38.669 38.460 0.076 0.000 1.293 85 Y HN 0.485 nan 8.280 nan 0.000 0.609 86 Y N 3.332 123.438 120.300 -0.324 0.000 2.885 86 Y HA 0.520 5.070 4.550 -0.000 0.000 0.258 86 Y C -0.223 175.548 175.900 -0.216 0.000 0.926 86 Y CA -0.882 56.987 58.100 -0.384 0.000 1.121 86 Y CB -0.416 37.743 38.460 -0.501 0.000 1.213 86 Y HN 0.682 nan 8.280 nan 0.000 0.648 87 A N 0.709 123.428 122.820 -0.168 0.000 2.483 87 A HA 0.424 4.744 4.320 0.000 0.000 0.238 87 A C 1.484 178.938 177.584 -0.215 0.000 1.070 87 A CA 1.208 53.139 52.037 -0.177 0.000 0.770 87 A CB -0.184 18.871 19.000 0.092 0.000 1.008 87 A HN 1.435 nan 8.150 nan 0.000 0.497 88 T N -1.367 113.009 114.554 -0.298 0.000 9.639 88 T HA -0.317 4.034 4.350 0.000 0.000 0.362 88 T C 0.711 174.956 174.700 -0.759 0.000 1.812 88 T CA 2.550 64.370 62.100 -0.467 0.000 2.782 88 T CB -2.409 66.170 68.868 -0.482 0.000 2.606 88 T HN 0.831 nan 8.240 nan 0.000 1.105 89 F N 2.158 121.743 119.950 -0.609 0.000 2.453 89 F HA 0.709 5.236 4.527 -0.000 0.000 0.284 89 F C 2.045 177.488 175.800 -0.595 0.000 1.065 89 F CA -0.018 57.541 58.000 -0.735 0.000 1.411 89 F CB -0.268 37.994 39.000 -1.230 0.000 1.131 89 F HN 0.516 nan 8.300 nan 0.000 0.582 90 A N 1.109 123.661 122.820 -0.447 0.000 2.566 90 A HA 0.361 4.681 4.320 0.000 0.000 0.245 90 A C -0.015 177.250 177.584 -0.530 0.000 1.056 90 A CA 0.618 52.482 52.037 -0.288 0.000 0.757 90 A CB -0.596 18.252 19.000 -0.254 0.000 0.979 90 A HN 0.220 nan 8.150 nan 0.000 0.508 91 T N 2.921 117.181 114.554 -0.490 0.000 2.881 91 T HA 0.603 4.953 4.350 0.000 0.000 0.290 91 T C -1.128 173.361 174.700 -0.352 0.000 1.000 91 T CA -0.118 61.727 62.100 -0.426 0.000 0.978 91 T CB 0.708 69.477 68.868 -0.165 0.000 0.997 91 T HN 0.446 nan 8.240 nan 0.000 0.443 92 Y N 0.620 120.940 120.300 0.033 0.000 2.630 92 Y HA 0.784 5.334 4.550 0.000 0.000 0.337 92 Y C 0.395 176.313 175.900 0.029 0.000 1.051 92 Y CA -1.659 56.470 58.100 0.048 0.000 1.121 92 Y CB 1.087 39.576 38.460 0.048 0.000 1.299 92 Y HN 0.799 nan 8.280 nan 0.000 0.498 93 A N 0.284 123.231 122.820 0.213 0.000 2.264 93 A HA 0.429 4.749 4.320 0.000 0.000 0.304 93 A C 0.261 177.902 177.584 0.095 0.000 1.100 93 A CA -0.401 51.707 52.037 0.119 0.000 0.839 93 A CB 0.284 19.342 19.000 0.097 0.000 1.121 93 A HN 0.811 nan 8.150 nan 0.000 0.496 94 D N -0.105 120.332 120.400 0.062 0.000 2.183 94 D HA 0.047 4.687 4.640 0.000 0.000 0.205 94 D C 0.018 176.346 176.300 0.046 0.000 0.962 94 D CA 1.177 55.205 54.000 0.048 0.000 0.849 94 D CB 0.305 41.125 40.800 0.033 0.000 0.978 94 D HN 0.612 nan 8.370 nan 0.000 0.488 95 E N 0.801 121.029 120.200 0.047 0.000 2.256 95 E HA 0.393 4.743 4.350 0.000 0.000 0.267 95 E C -2.503 174.127 176.600 0.052 0.000 0.892 95 E CA -2.064 54.362 56.400 0.043 0.000 0.775 95 E CB 1.894 31.615 29.700 0.035 0.000 1.207 95 E HN -0.089 nan 8.360 nan 0.000 0.420 96 P HA 0.024 nan 4.420 nan 0.000 0.269 96 P C -0.341 176.991 177.300 0.053 0.000 1.209 96 P CA -0.072 63.063 63.100 0.059 0.000 0.776 96 P CB 0.554 32.289 31.700 0.058 0.000 0.876 97 K N 2.173 122.607 120.400 0.057 0.000 2.326 97 K HA 0.097 4.417 4.320 0.000 0.000 0.275 97 K C 0.359 176.982 176.600 0.038 0.000 1.018 97 K CA -0.307 56.007 56.287 0.045 0.000 0.962 97 K CB 0.442 32.969 32.500 0.045 0.000 0.953 97 K HN 0.391 nan 8.250 nan 0.000 0.475 98 K N 0.246 120.664 120.400 0.029 0.000 2.511 98 K HA -0.154 4.166 4.320 0.000 0.000 0.277 98 K C 0.955 177.568 176.600 0.022 0.000 1.025 98 K CA 1.477 57.778 56.287 0.024 0.000 1.112 98 K CB -0.083 32.428 32.500 0.018 0.000 0.859 98 K HN 0.892 nan 8.250 nan 0.000 0.485 99 G N 2.002 110.814 108.800 0.021 0.000 2.195 99 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 99 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 99 G C 0.138 175.050 174.900 0.021 0.000 0.984 99 G CA 0.463 45.573 45.100 0.015 0.000 0.633 99 G HN 0.773 nan 8.290 nan 0.000 0.525 100 T N -1.843 112.735 114.554 0.041 0.000 2.950 100 T HA 0.789 5.139 4.350 0.000 0.000 0.288 100 T C 0.110 174.875 174.700 0.108 0.000 1.035 100 T CA -0.762 61.381 62.100 0.072 0.000 1.028 100 T CB 2.295 71.214 68.868 0.085 0.000 1.109 100 T HN 0.400 nan 8.240 nan 0.000 0.514 101 R N -0.015 120.601 120.500 0.193 0.000 2.573 101 R HA 0.594 4.934 4.340 0.000 0.000 0.272 101 R C 0.663 177.037 176.300 0.124 0.000 1.009 101 R CA -0.838 55.357 56.100 0.158 0.000 1.059 101 R CB 1.189 31.596 30.300 0.179 0.000 1.112 101 R HN 0.915 nan 8.270 nan 0.000 0.517 102 G N 1.353 110.183 108.800 0.049 0.000 2.403 102 G HA2 0.361 4.321 3.960 0.000 0.000 0.259 102 G HA3 0.361 4.321 3.960 0.000 0.000 0.259 102 G C -0.510 174.348 174.900 -0.070 0.000 1.244 102 G CA -0.334 44.774 45.100 0.014 0.000 0.849 102 G HN 0.455 nan 8.290 nan 0.000 0.532 103 I N 1.658 122.171 120.570 -0.095 0.000 2.647 103 I HA 0.279 4.449 4.170 0.000 0.000 0.295 103 I C -0.749 175.323 176.117 -0.074 0.000 1.078 103 I CA -1.150 60.055 61.300 -0.158 0.000 1.048 103 I CB 2.158 39.935 38.000 -0.371 0.000 1.239 103 I HN 0.386 nan 8.210 nan 0.000 0.421 104 N N 7.328 126.019 118.700 -0.014 0.000 2.520 104 N HA 0.214 4.954 4.740 0.000 0.000 0.273 104 N C -2.010 173.450 175.510 -0.083 0.000 1.155 104 N CA -1.371 51.639 53.050 -0.067 0.000 0.967 104 N CB 1.920 40.368 38.487 -0.064 0.000 1.092 104 N HN 0.337 nan 8.380 nan 0.000 0.457 105 P HA -0.164 nan 4.420 nan 0.000 0.217 105 P C 1.401 178.762 177.300 0.100 0.000 1.151 105 P CA 0.753 63.838 63.100 -0.025 0.000 0.849 105 P CB 0.345 31.913 31.700 -0.219 0.000 0.787 106 V N -2.083 117.803 119.914 -0.045 0.000 2.913 106 V HA -0.180 3.940 4.120 0.000 0.000 0.260 106 V C 1.296 177.339 176.094 -0.085 0.000 1.098 106 V CA 1.572 63.828 62.300 -0.074 0.000 1.121 106 V CB -1.087 30.600 31.823 -0.226 0.000 0.714 106 V HN 0.066 nan 8.190 nan 0.000 0.487 107 Y N -1.676 118.644 120.300 0.034 0.000 2.458 107 Y HA 0.223 4.772 4.550 -0.000 0.000 0.256 107 Y C 1.925 177.811 175.900 -0.023 0.000 1.159 107 Y CA -0.226 57.875 58.100 0.001 0.000 1.261 107 Y CB -0.133 38.301 38.460 -0.043 0.000 1.119 107 Y HN 0.054 nan 8.280 nan 0.000 0.524 108 V N -0.101 119.877 119.914 0.106 0.000 2.237 108 V HA -0.308 3.812 4.120 0.000 0.000 0.245 108 V C 2.245 178.356 176.094 0.028 0.000 1.046 108 V CA 1.541 63.819 62.300 -0.035 0.000 1.007 108 V CB -0.500 31.096 31.823 -0.378 0.000 0.638 108 V HN 0.237 nan 8.190 nan 0.000 0.445 109 I N 0.291 120.925 120.570 0.108 0.000 2.118 109 I HA -0.247 3.923 4.170 0.000 0.000 0.241 109 I C 2.636 178.739 176.117 -0.024 0.000 1.070 109 I CA 1.885 63.260 61.300 0.125 0.000 1.327 109 I CB -1.611 36.481 38.000 0.155 0.000 1.034 109 I HN 0.293 nan 8.210 nan 0.000 0.405 110 S N 0.358 116.071 115.700 0.023 0.000 2.353 110 S HA -0.213 4.257 4.470 0.000 0.000 0.222 110 S C 1.896 176.426 174.600 -0.116 0.000 1.035 110 S CA 1.201 59.381 58.200 -0.034 0.000 1.025 110 S CB -0.214 63.106 63.200 0.201 0.000 0.902 110 S HN 0.469 nan 8.310 nan 0.000 0.440 111 Q N 0.500 120.288 119.800 -0.019 0.000 2.061 111 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 111 Q C 2.482 178.457 176.000 -0.042 0.000 0.984 111 Q CA 1.182 56.978 55.803 -0.011 0.000 0.846 111 Q CB -0.941 27.798 28.738 0.002 0.000 0.902 111 Q HN 0.429 nan 8.270 nan 0.000 0.421 112 V N 1.102 120.969 119.914 -0.078 0.000 2.237 112 V HA -0.249 3.871 4.120 0.000 0.000 0.245 112 V C 2.424 178.410 176.094 -0.180 0.000 1.046 112 V CA 1.387 63.599 62.300 -0.148 0.000 1.007 112 V CB -0.625 31.041 31.823 -0.261 0.000 0.638 112 V HN 0.207 nan 8.190 nan 0.000 0.445 113 L N 1.028 122.075 121.223 -0.292 0.000 2.129 113 L HA -0.138 4.202 4.340 0.000 0.000 0.212 113 L C 2.285 178.944 176.870 -0.352 0.000 1.087 113 L CA 2.289 56.860 54.840 -0.447 0.000 0.757 113 L CB -1.316 40.207 42.059 -0.893 0.000 0.896 113 L HN 0.402 nan 8.230 nan 0.000 0.434 114 G N -2.140 106.492 108.800 -0.280 0.000 2.880 114 G HA2 -0.083 3.877 3.960 0.000 0.000 0.209 114 G HA3 -0.083 3.877 3.960 0.000 0.000 0.209 114 G C 1.020 176.069 174.900 0.248 0.000 1.157 114 G CA 0.163 45.387 45.100 0.207 0.000 0.779 114 G HN 0.440 nan 8.290 nan 0.000 0.539 115 N N -0.874 117.946 118.700 0.200 0.000 2.110 115 N HA 0.124 4.864 4.740 0.000 0.000 0.230 115 N C -0.911 174.727 175.510 0.212 0.000 1.353 115 N CA -0.140 52.998 53.050 0.147 0.000 0.807 115 N CB 1.124 39.632 38.487 0.036 0.000 1.244 115 N HN 0.087 nan 8.380 nan 0.000 0.504 116 C N 0.022 119.447 119.300 0.207 0.000 2.898 116 C HA 0.522 4.982 4.460 0.000 0.000 0.304 116 C C 1.746 176.698 174.990 -0.063 0.000 1.237 116 C CA -0.537 58.508 59.018 0.044 0.000 1.529 116 C CB 2.235 29.906 27.740 -0.115 0.000 2.021 116 C HN -0.013 nan 8.230 nan 0.000 0.474 117 V N 0.828 120.689 119.914 -0.087 0.000 2.743 117 V HA 0.136 4.256 4.120 0.000 0.000 0.237 117 V C 1.165 177.193 176.094 -0.111 0.000 1.113 117 V CA 1.180 63.390 62.300 -0.149 0.000 1.141 117 V CB -0.109 31.639 31.823 -0.125 0.000 0.873 117 V HN 0.972 nan 8.190 nan 0.000 0.486 118 T N -1.619 112.881 114.554 -0.090 0.000 2.938 118 T HA 0.449 4.799 4.350 0.000 0.000 0.285 118 T C 1.020 175.662 174.700 -0.097 0.000 1.028 118 T CA 0.256 62.310 62.100 -0.076 0.000 1.005 118 T CB 1.743 70.578 68.868 -0.055 0.000 1.157 118 T HN 0.152 nan 8.240 nan 0.000 0.550 119 V N -1.551 118.319 119.914 -0.073 0.000 2.626 119 V HA -0.012 4.108 4.120 0.000 0.000 0.252 119 V C 1.711 177.750 176.094 -0.092 0.000 1.067 119 V CA 1.710 63.961 62.300 -0.081 0.000 1.081 119 V CB -1.271 30.535 31.823 -0.029 0.000 0.686 119 V HN 0.816 nan 8.190 nan 0.000 0.468 120 D N 0.923 121.281 120.400 -0.071 0.000 2.117 120 D HA -0.123 4.517 4.640 0.000 0.000 0.198 120 D C 1.898 178.145 176.300 -0.087 0.000 0.982 120 D CA 1.511 55.471 54.000 -0.067 0.000 0.828 120 D CB -0.255 40.516 40.800 -0.047 0.000 0.967 120 D HN 0.447 nan 8.370 nan 0.000 0.464 121 D N 0.022 120.366 120.400 -0.093 0.000 2.116 121 D HA -0.141 4.499 4.640 0.000 0.000 0.193 121 D C 2.253 178.461 176.300 -0.154 0.000 0.998 121 D CA 0.693 54.632 54.000 -0.103 0.000 0.836 121 D CB -0.517 40.232 40.800 -0.084 0.000 0.951 121 D HN 0.109 nan 8.370 nan 0.000 0.449 122 V N 1.446 121.227 119.914 -0.222 0.000 2.233 122 V HA -0.256 3.864 4.120 0.000 0.000 0.247 122 V C 2.635 178.594 176.094 -0.226 0.000 1.050 122 V CA 1.356 63.455 62.300 -0.334 0.000 1.010 122 V CB -0.558 30.926 31.823 -0.566 0.000 0.637 122 V HN 0.178 nan 8.190 nan 0.000 0.444 123 I N -0.138 120.340 120.570 -0.155 0.000 2.185 123 I HA -0.316 3.854 4.170 0.000 0.000 0.246 123 I C 2.661 178.719 176.117 -0.099 0.000 1.088 123 I CA 1.964 63.206 61.300 -0.096 0.000 1.347 123 I CB -0.351 37.610 38.000 -0.065 0.000 1.041 123 I HN 0.355 nan 8.210 nan 0.000 0.415 124 E N 1.008 121.144 120.200 -0.107 0.000 2.047 124 E HA -0.245 4.105 4.350 0.000 0.000 0.191 124 E C 1.988 178.498 176.600 -0.151 0.000 0.987 124 E CA 1.354 57.689 56.400 -0.108 0.000 0.799 124 E CB -0.069 29.575 29.700 -0.093 0.000 0.752 124 E HN 0.098 nan 8.360 nan 0.000 0.449 125 K N -0.146 120.148 120.400 -0.177 0.000 2.026 125 K HA -0.084 4.236 4.320 0.000 0.000 0.208 125 K C 1.847 178.252 176.600 -0.325 0.000 1.048 125 K CA 0.848 56.986 56.287 -0.248 0.000 0.929 125 K CB -0.622 31.761 32.500 -0.196 0.000 0.713 125 K HN 0.116 nan 8.250 nan 0.000 0.439 126 L N 1.078 122.185 121.223 -0.193 0.000 2.079 126 L HA -0.149 4.191 4.340 0.000 0.000 0.210 126 L C 2.238 179.043 176.870 -0.107 0.000 1.081 126 L CA 2.412 57.189 54.840 -0.106 0.000 0.752 126 L CB -1.591 40.444 42.059 -0.041 0.000 0.896 126 L HN 0.533 nan 8.230 nan 0.000 0.433 127 T N -3.951 110.534 114.554 -0.116 0.000 3.077 127 T HA -0.098 4.252 4.350 0.000 0.000 0.269 127 T C 1.569 176.196 174.700 -0.121 0.000 1.146 127 T CA 0.993 63.043 62.100 -0.084 0.000 1.091 127 T CB -0.549 68.279 68.868 -0.068 0.000 0.892 127 T HN 0.420 nan 8.240 nan 0.000 0.533 128 S N -0.780 114.761 115.700 -0.266 0.000 2.577 128 S HA 0.335 4.805 4.470 0.000 0.000 0.219 128 S C -0.491 173.970 174.600 -0.231 0.000 0.962 128 S CA -0.888 57.133 58.200 -0.299 0.000 0.921 128 S CB -0.361 62.612 63.200 -0.379 0.000 0.789 128 S HN 0.509 nan 8.310 nan 0.000 0.497 129 Y N 0.455 120.754 120.300 -0.002 0.000 2.553 129 Y HA 0.648 5.198 4.550 0.000 0.000 0.347 129 Y C -0.044 175.872 175.900 0.026 0.000 1.019 129 Y CA -1.641 56.463 58.100 0.008 0.000 1.032 129 Y CB 1.467 39.926 38.460 -0.000 0.000 1.284 129 Y HN -0.091 nan 8.280 nan 0.000 0.466 130 T N 3.219 117.902 114.554 0.216 0.000 2.812 130 T HA 0.468 4.818 4.350 0.000 0.000 0.282 130 T C -0.659 174.115 174.700 0.124 0.000 0.990 130 T CA -0.609 61.582 62.100 0.151 0.000 0.960 130 T CB 0.735 69.671 68.868 0.114 0.000 0.948 130 T HN 0.237 nan 8.240 nan 0.000 0.438 131 L N 3.781 125.092 121.223 0.146 0.000 2.455 131 L HA 0.360 4.700 4.340 0.000 0.000 0.272 131 L C -0.118 176.800 176.870 0.079 0.000 1.174 131 L CA 0.400 55.297 54.840 0.095 0.000 0.869 131 L CB 0.099 42.280 42.059 0.203 0.000 1.130 131 L HN 0.445 nan 8.230 nan 0.000 0.474 132 L N 3.238 124.434 121.223 -0.044 0.000 2.354 132 L HA 0.415 4.755 4.340 0.000 0.000 0.269 132 L C 0.363 177.208 176.870 -0.042 0.000 1.005 132 L CA -0.792 54.051 54.840 0.005 0.000 0.819 132 L CB 1.742 43.805 42.059 0.006 0.000 1.311 132 L HN 0.520 nan 8.230 nan 0.000 0.423 133 N N 2.241 120.980 118.700 0.065 0.000 3.210 133 N HA -0.031 4.709 4.740 0.000 0.000 0.314 133 N C -0.100 175.449 175.510 0.065 0.000 1.291 133 N CA 0.218 53.318 53.050 0.084 0.000 1.202 133 N CB -0.012 38.528 38.487 0.089 0.000 1.475 133 N HN 0.524 nan 8.380 nan 0.000 0.554 134 E N 0.705 120.918 120.200 0.021 0.000 2.166 134 E HA 0.255 4.605 4.350 0.000 0.000 0.279 134 E C -0.355 176.297 176.600 0.088 0.000 1.095 134 E CA -0.581 55.845 56.400 0.044 0.000 0.888 134 E CB 0.483 30.191 29.700 0.013 0.000 1.041 134 E HN 0.288 nan 8.360 nan 0.000 0.414 135 A N 5.250 128.154 122.820 0.141 0.000 2.440 135 A HA 0.243 4.563 4.320 0.000 0.000 0.251 135 A C 0.104 177.732 177.584 0.072 0.000 1.089 135 A CA -0.216 51.929 52.037 0.180 0.000 0.779 135 A CB 0.207 19.347 19.000 0.233 0.000 1.022 135 A HN 0.892 nan 8.150 nan 0.000 0.492 136 N N -0.217 118.503 118.700 0.032 0.000 3.222 136 N HA -0.141 4.599 4.740 0.000 0.000 0.251 136 N C -0.146 175.361 175.510 -0.005 0.000 1.091 136 N CA 0.824 53.872 53.050 -0.002 0.000 0.670 136 N CB -1.569 36.919 38.487 0.001 0.000 1.076 136 N HN 1.032 nan 8.380 nan 0.000 0.577 137 I N 1.218 121.779 120.570 -0.015 0.000 3.443 137 I HA 0.060 4.230 4.170 0.000 0.000 0.312 137 I C 1.449 177.556 176.117 -0.016 0.000 1.155 137 I CA 0.220 61.500 61.300 -0.033 0.000 1.210 137 I CB -0.877 37.097 38.000 -0.044 0.000 0.999 137 I HN 0.416 nan 8.210 nan 0.000 0.537 138 I N -1.437 119.125 120.570 -0.014 0.000 2.875 138 I HA -0.291 3.879 4.170 0.000 0.000 0.127 138 I C -0.184 175.927 176.117 -0.011 0.000 0.903 138 I CA 0.491 61.782 61.300 -0.015 0.000 2.778 138 I CB -1.090 36.906 38.000 -0.006 0.000 0.707 138 I HN 0.464 nan 8.210 nan 0.000 0.353 139 L N 1.108 122.324 121.223 -0.012 0.000 3.635 139 L HA 0.488 4.828 4.340 0.000 0.000 0.338 139 L C 0.854 177.721 176.870 -0.006 0.000 1.275 139 L CA 1.077 55.921 54.840 0.006 0.000 1.092 139 L CB 0.115 42.191 42.059 0.028 0.000 1.465 139 L HN 0.890 nan 8.230 nan 0.000 0.625 140 G N 0.068 108.837 108.800 -0.053 0.000 2.408 140 G HA2 -0.179 3.781 3.960 0.000 0.000 0.204 140 G HA3 -0.179 3.781 3.960 0.000 0.000 0.204 140 G C -0.357 174.487 174.900 -0.093 0.000 1.186 140 G CA -0.505 44.503 45.100 -0.154 0.000 1.139 140 G HN -0.036 nan 8.290 nan 0.000 0.563 141 F N 2.264 122.243 119.950 0.048 0.000 2.496 141 F HA 0.465 4.992 4.527 0.000 0.000 0.344 141 F C 1.555 177.388 175.800 0.054 0.000 1.155 141 F CA 0.028 58.060 58.000 0.053 0.000 1.302 141 F CB 0.796 39.836 39.000 0.067 0.000 1.159 141 F HN 0.782 nan 8.300 nan 0.000 0.595 142 A N 4.367 127.349 122.820 0.270 0.000 2.561 142 A HA 0.168 4.488 4.320 0.000 0.000 0.251 142 A C -2.140 175.577 177.584 0.222 0.000 1.062 142 A CA -1.181 50.931 52.037 0.124 0.000 0.761 142 A CB -0.942 18.020 19.000 -0.063 0.000 0.986 142 A HN 0.364 nan 8.150 nan 0.000 0.510 143 P HA 0.239 nan 4.420 nan 0.000 0.272 143 P C -2.846 174.536 177.300 0.137 0.000 1.223 143 P CA -1.572 61.615 63.100 0.145 0.000 0.784 143 P CB -0.096 31.697 31.700 0.155 0.000 0.923 144 P HA 0.267 nan 4.420 nan 0.000 0.279 144 P C -0.593 176.612 177.300 -0.160 0.000 1.318 144 P CA 0.429 63.442 63.100 -0.145 0.000 0.819 144 P CB 0.264 31.727 31.700 -0.395 0.000 0.927 145 L N 4.423 125.706 121.223 0.100 0.000 2.319 145 L HA 0.618 4.958 4.340 0.000 0.000 0.267 145 L C 0.855 177.647 176.870 -0.130 0.000 1.011 145 L CA -0.932 53.869 54.840 -0.065 0.000 0.818 145 L CB 1.824 43.770 42.059 -0.188 0.000 1.316 145 L HN 0.539 nan 8.230 nan 0.000 0.432 146 H N -1.017 117.734 119.070 -0.532 0.000 2.908 146 H HA 0.692 5.248 4.556 -0.000 0.000 0.350 146 H C -1.844 172.994 175.328 -0.816 0.000 1.217 146 H CA -1.020 54.593 56.048 -0.725 0.000 1.168 146 H CB 1.866 31.129 29.762 -0.831 0.000 1.891 146 H HN 0.361 nan 8.280 nan 0.000 0.566 147 Y N -0.568 119.625 120.300 -0.178 0.000 2.492 147 Y HA 0.455 5.005 4.550 -0.000 0.000 0.346 147 Y C -0.097 175.523 175.900 -0.467 0.000 0.997 147 Y CA -0.982 56.920 58.100 -0.330 0.000 1.025 147 Y CB 2.705 41.029 38.460 -0.226 0.000 1.263 147 Y HN 0.797 nan 8.280 nan 0.000 0.454 148 T N 2.692 116.951 114.554 -0.491 0.000 2.863 148 T HA 0.798 5.148 4.350 0.000 0.000 0.285 148 T C -1.652 172.562 174.700 -0.810 0.000 1.009 148 T CA -0.543 61.278 62.100 -0.466 0.000 0.989 148 T CB 0.407 69.104 68.868 -0.285 0.000 1.004 148 T HN 0.396 nan 8.240 nan 0.000 0.455 149 F N 1.343 121.183 119.950 -0.182 0.000 2.588 149 F HA 0.637 5.164 4.527 -0.000 0.000 0.310 149 F C 0.222 175.902 175.800 -0.199 0.000 1.082 149 F CA -0.717 57.153 58.000 -0.218 0.000 0.929 149 F CB 2.879 41.795 39.000 -0.140 0.000 1.254 149 F HN 0.394 nan 8.300 nan 0.000 0.455 150 T N 1.200 115.738 114.554 -0.027 0.000 2.991 150 T HA 0.412 4.762 4.350 0.000 0.000 0.303 150 T C -1.322 173.376 174.700 -0.004 0.000 1.015 150 T CA -0.919 61.167 62.100 -0.023 0.000 1.007 150 T CB 1.604 70.448 68.868 -0.039 0.000 1.034 150 T HN 0.584 nan 8.240 nan 0.000 0.446 151 D N 1.529 121.929 120.400 0.000 0.000 2.440 151 D HA 0.613 5.253 4.640 0.000 0.000 0.258 151 D C 1.544 177.844 176.300 -0.001 0.000 1.092 151 D CA -0.768 53.226 54.000 -0.010 0.000 1.016 151 D CB 0.463 41.246 40.800 -0.029 0.000 1.141 151 D HN 0.432 nan 8.370 nan 0.000 0.552 152 A N 0.206 123.021 122.820 -0.008 0.000 1.997 152 A HA -0.228 4.092 4.320 0.000 0.000 0.221 152 A C 2.047 179.634 177.584 0.005 0.000 1.172 152 A CA 2.737 54.775 52.037 0.001 0.000 0.645 152 A CB -1.236 17.759 19.000 -0.009 0.000 0.813 152 A HN 0.652 nan 8.150 nan 0.000 0.454 153 S N -1.751 113.949 115.700 -0.001 0.000 2.515 153 S HA 0.294 4.764 4.470 0.000 0.000 0.231 153 S C 1.484 176.088 174.600 0.007 0.000 0.987 153 S CA 1.372 59.572 58.200 0.001 0.000 0.936 153 S CB -0.355 62.843 63.200 -0.005 0.000 0.766 153 S HN 2.033 nan 8.310 nan 0.000 0.528 154 G N 0.181 108.988 108.800 0.012 0.000 2.176 154 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 154 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 154 G C -0.197 174.712 174.900 0.016 0.000 0.986 154 G CA 0.147 45.258 45.100 0.018 0.000 0.643 154 G HN 0.635 nan 8.290 nan 0.000 0.522 155 E N 0.915 121.121 120.200 0.009 0.000 2.338 155 E HA 0.547 4.897 4.350 0.000 0.000 0.272 155 E C -0.247 176.358 176.600 0.008 0.000 1.029 155 E CA 0.011 56.415 56.400 0.007 0.000 0.872 155 E CB 0.585 30.286 29.700 0.002 0.000 1.015 155 E HN 0.159 nan 8.360 nan 0.000 0.417 156 S N 3.168 118.870 115.700 0.004 0.000 2.532 156 S HA 0.561 5.031 4.470 0.000 0.000 0.301 156 S C -0.315 174.273 174.600 -0.020 0.000 1.083 156 S CA -0.730 57.466 58.200 -0.007 0.000 1.025 156 S CB 0.780 63.974 63.200 -0.010 0.000 1.056 156 S HN 0.506 nan 8.310 nan 0.000 0.494 157 I N -0.955 119.610 120.570 -0.008 0.000 3.239 157 I HA 0.880 5.050 4.170 0.000 0.000 0.314 157 I C -1.369 174.714 176.117 -0.057 0.000 1.126 157 I CA -1.188 60.101 61.300 -0.019 0.000 0.973 157 I CB 1.884 39.911 38.000 0.045 0.000 1.252 157 I HN 0.285 nan 8.210 nan 0.000 0.463 158 V N 3.065 122.937 119.914 -0.070 0.000 2.577 158 V HA 0.484 4.604 4.120 0.000 0.000 0.303 158 V C -0.627 175.523 176.094 0.093 0.000 1.042 158 V CA -0.299 61.959 62.300 -0.069 0.000 0.872 158 V CB 1.765 33.434 31.823 -0.257 0.000 0.998 158 V HN 0.489 nan 8.190 nan 0.000 0.423 159 I N 4.053 124.715 120.570 0.152 0.000 2.378 159 I HA 0.498 4.668 4.170 0.000 0.000 0.291 159 I C 0.022 176.281 176.117 0.237 0.000 0.992 159 I CA -0.017 61.423 61.300 0.233 0.000 1.154 159 I CB 1.588 39.790 38.000 0.337 0.000 1.315 159 I HN 0.581 nan 8.210 nan 0.000 0.448 160 E N 7.630 127.953 120.200 0.204 0.000 2.244 160 E HA 0.339 4.689 4.350 0.000 0.000 0.260 160 E C -2.480 174.276 176.600 0.261 0.000 0.884 160 E CA -1.858 54.631 56.400 0.149 0.000 0.777 160 E CB 2.081 31.823 29.700 0.071 0.000 1.197 160 E HN 0.249 nan 8.360 nan 0.000 0.416 161 P HA 0.151 nan 4.420 nan 0.000 0.256 161 P C -0.873 176.578 177.300 0.251 0.000 1.689 161 P CA -0.255 63.023 63.100 0.296 0.000 1.124 161 P CB 0.522 32.446 31.700 0.375 0.000 1.766 162 D N 2.007 122.546 120.400 0.232 0.000 2.451 162 D HA 0.092 4.732 4.640 0.000 0.000 0.259 162 D C 1.460 177.820 176.300 0.100 0.000 1.201 162 D CA -0.501 53.620 54.000 0.202 0.000 1.028 162 D CB 1.277 42.214 40.800 0.228 0.000 1.095 162 D HN 0.058 nan 8.370 nan 0.000 0.539 163 K N 0.066 120.507 120.400 0.069 0.000 2.113 163 K HA -0.120 4.200 4.320 0.000 0.000 0.208 163 K C 1.378 178.003 176.600 0.043 0.000 1.047 163 K CA 1.357 57.658 56.287 0.025 0.000 0.928 163 K CB -0.427 32.076 32.500 0.005 0.000 0.716 163 K HN 0.570 nan 8.250 nan 0.000 0.446 164 T N -1.939 112.654 114.554 0.065 0.000 3.219 164 T HA 0.356 4.706 4.350 0.000 0.000 0.249 164 T C 0.823 175.562 174.700 0.065 0.000 1.099 164 T CA 0.271 62.407 62.100 0.059 0.000 0.988 164 T CB 0.147 69.053 68.868 0.062 0.000 0.999 164 T HN 0.396 nan 8.240 nan 0.000 0.550 165 G N 1.333 110.179 108.800 0.078 0.000 2.422 165 G HA2 0.010 3.970 3.960 0.000 0.000 0.607 165 G HA3 0.010 3.970 3.960 0.000 0.000 0.607 165 G C -1.007 173.959 174.900 0.110 0.000 1.270 165 G CA -0.847 44.305 45.100 0.086 0.000 0.992 165 G HN 0.317 nan 8.290 nan 0.000 0.499 166 I N 1.431 122.066 120.570 0.108 0.000 2.496 166 I HA 0.314 4.484 4.170 0.000 0.000 0.285 166 I C 0.804 176.973 176.117 0.086 0.000 1.080 166 I CA 0.355 61.729 61.300 0.124 0.000 1.404 166 I CB 0.635 38.706 38.000 0.119 0.000 1.403 166 I HN 0.472 nan 8.210 nan 0.000 0.539 167 T N 7.141 121.754 114.554 0.098 0.000 2.771 167 T HA 0.504 4.854 4.350 0.000 0.000 0.281 167 T C 0.135 174.813 174.700 -0.037 0.000 0.982 167 T CA -0.454 61.652 62.100 0.010 0.000 0.978 167 T CB 1.322 70.218 68.868 0.047 0.000 0.930 167 T HN 0.161 nan 8.240 nan 0.000 0.447 168 I N 3.938 124.427 120.570 -0.136 0.000 2.359 168 I HA 0.329 4.499 4.170 0.000 0.000 0.294 168 I C 0.283 176.215 176.117 -0.308 0.000 0.987 168 I CA -0.729 60.502 61.300 -0.115 0.000 1.225 168 I CB 0.991 38.959 38.000 -0.053 0.000 1.366 168 I HN 0.601 nan 8.210 nan 0.000 0.466 169 H N 5.900 124.968 119.070 -0.002 0.000 2.547 169 H HA 0.479 5.035 4.556 0.000 0.000 0.342 169 H C -0.366 174.921 175.328 -0.068 0.000 1.048 169 H CA -0.645 55.389 56.048 -0.025 0.000 1.204 169 H CB 2.252 31.963 29.762 -0.086 0.000 1.493 169 H HN 0.411 nan 8.280 nan 0.000 0.511 170 R N 1.625 122.171 120.500 0.076 0.000 2.668 170 R HA 0.212 4.552 4.340 0.000 0.000 0.279 170 R C 0.130 176.455 176.300 0.042 0.000 0.976 170 R CA -0.911 55.209 56.100 0.035 0.000 0.978 170 R CB 1.420 31.734 30.300 0.024 0.000 1.133 170 R HN 0.628 nan 8.270 nan 0.000 0.484 171 K N 0.692 121.105 120.400 0.022 0.000 3.278 171 K HA -0.187 4.133 4.320 0.000 0.000 0.270 171 K C 0.105 176.734 176.600 0.047 0.000 0.955 171 K CA 1.092 57.397 56.287 0.029 0.000 0.723 171 K CB -1.558 30.964 32.500 0.037 0.000 1.382 171 K HN 0.903 nan 8.250 nan 0.000 0.461 172 T N -2.220 112.339 114.554 0.008 0.000 2.732 172 T HA 0.385 4.735 4.350 0.000 0.000 0.287 172 T C 1.663 176.422 174.700 0.099 0.000 0.993 172 T CA -0.240 61.885 62.100 0.043 0.000 0.966 172 T CB 0.733 69.450 68.868 -0.253 0.000 1.047 172 T HN 0.363 nan 8.240 nan 0.000 0.527 173 I N -2.157 118.533 120.570 0.200 0.000 3.334 173 I HA 0.349 4.519 4.170 0.000 0.000 0.282 173 I C 1.422 177.573 176.117 0.056 0.000 1.313 173 I CA 0.174 61.542 61.300 0.113 0.000 1.396 173 I CB -1.259 36.809 38.000 0.113 0.000 1.054 173 I HN 1.020 nan 8.210 nan 0.000 0.495 174 G N 1.359 110.194 108.800 0.058 0.000 2.225 174 G HA2 -0.171 3.789 3.960 0.000 0.000 0.264 174 G HA3 -0.171 3.789 3.960 0.000 0.000 0.264 174 G C -0.184 174.725 174.900 0.015 0.000 1.060 174 G CA 0.183 45.307 45.100 0.040 0.000 0.833 174 G HN 0.401 nan 8.290 nan 0.000 0.498 175 V N 0.389 120.301 119.914 -0.002 0.000 2.841 175 V HA 0.903 5.023 4.120 0.000 0.000 0.310 175 V C 0.093 176.140 176.094 -0.078 0.000 1.090 175 V CA -0.509 61.684 62.300 -0.178 0.000 0.930 175 V CB 2.309 33.817 31.823 -0.526 0.000 1.014 175 V HN 0.631 nan 8.190 nan 0.000 0.425 176 M N 3.485 123.020 119.600 -0.108 0.000 2.346 176 M HA 0.457 4.937 4.480 0.000 0.000 0.287 176 M C -0.265 176.079 176.300 0.074 0.000 1.100 176 M CA -0.104 55.262 55.300 0.110 0.000 0.950 176 M CB 2.314 34.933 32.600 0.031 0.000 1.815 176 M HN 0.957 nan 8.290 nan 0.000 0.497 177 T N 1.257 115.941 114.554 0.217 0.000 1.850 177 T HA 0.589 4.939 4.350 0.000 0.000 0.176 177 T C 0.170 175.088 174.700 0.363 0.000 0.702 177 T CA -0.137 62.090 62.100 0.213 0.000 1.184 177 T CB 0.304 69.290 68.868 0.198 0.000 3.221 177 T HN 0.712 nan 8.240 nan 0.000 0.405 178 N N 0.176 119.076 118.700 0.333 0.000 3.124 178 N HA 0.601 5.341 4.740 0.000 0.000 0.350 178 N C -0.847 174.857 175.510 0.323 0.000 1.411 178 N CA -0.871 52.376 53.050 0.329 0.000 0.729 178 N CB 0.726 39.383 38.487 0.283 0.000 1.379 178 N HN 0.450 nan 8.380 nan 0.000 0.599 179 S N 1.394 117.244 115.700 0.250 0.000 2.569 179 S HA 0.141 4.611 4.470 0.000 0.000 0.274 179 S C -2.127 172.544 174.600 0.118 0.000 1.353 179 S CA -0.539 57.767 58.200 0.176 0.000 1.023 179 S CB 0.283 63.592 63.200 0.181 0.000 0.876 179 S HN 0.322 nan 8.310 nan 0.000 0.540 180 P HA 0.316 nan 4.420 nan 0.000 0.323 180 P C 0.342 177.462 177.300 -0.300 0.000 1.309 180 P CA -0.544 62.126 63.100 -0.717 0.000 0.739 180 P CB -0.021 31.048 31.700 -1.052 0.000 1.454 181 G N -1.810 106.704 108.800 -0.476 0.000 2.684 181 G HA2 -0.065 3.895 3.960 0.000 0.000 0.255 181 G HA3 -0.065 3.895 3.960 0.000 0.000 0.255 181 G C 0.153 175.150 174.900 0.161 0.000 1.219 181 G CA -0.048 45.077 45.100 0.042 0.000 0.901 181 G HN 0.478 nan 8.290 nan 0.000 0.548 182 Y N -0.648 119.657 120.300 0.007 0.000 2.242 182 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 182 Y C 2.625 178.407 175.900 -0.197 0.000 1.137 182 Y CA 2.315 60.337 58.100 -0.130 0.000 1.181 182 Y CB 0.106 38.306 38.460 -0.434 0.000 0.989 182 Y HN 0.694 nan 8.280 nan 0.000 0.527 183 E N -1.051 118.988 120.200 -0.268 0.000 2.216 183 E HA -0.215 4.135 4.350 0.000 0.000 0.192 183 E C 1.944 178.401 176.600 -0.238 0.000 0.988 183 E CA 0.930 57.185 56.400 -0.242 0.000 0.834 183 E CB -0.607 29.123 29.700 0.051 0.000 0.772 183 E HN 0.610 nan 8.360 nan 0.000 0.479 184 W N 1.199 122.316 121.300 -0.304 0.000 2.355 184 W HA -0.211 4.449 4.660 0.000 0.000 0.309 184 W C 2.042 178.280 176.519 -0.468 0.000 1.206 184 W CA 2.124 59.257 57.345 -0.354 0.000 1.284 184 W CB -0.137 29.080 29.460 -0.405 0.000 1.145 184 W HN 0.221 nan 8.180 nan 0.000 0.502 185 H N -0.731 118.120 119.070 -0.366 0.000 2.363 185 H HA -0.156 4.400 4.556 0.000 0.000 0.301 185 H C 2.060 176.935 175.328 -0.754 0.000 1.074 185 H CA 1.794 57.381 56.048 -0.769 0.000 1.354 185 H CB -0.822 27.898 29.762 -1.737 0.000 1.397 185 H HN 0.352 nan 8.280 nan 0.000 0.516 186 Q N 0.517 119.938 119.800 -0.631 0.000 2.135 186 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 186 Q C 1.827 177.639 176.000 -0.313 0.000 0.981 186 Q CA 1.973 57.507 55.803 -0.448 0.000 0.856 186 Q CB 0.198 28.605 28.738 -0.552 0.000 0.902 186 Q HN 0.320 nan 8.270 nan 0.000 0.425 187 T N 0.154 114.464 114.554 -0.406 0.000 2.851 187 T HA -0.095 4.255 4.350 0.000 0.000 0.262 187 T C 1.457 175.926 174.700 -0.384 0.000 1.043 187 T CA 0.995 62.878 62.100 -0.363 0.000 1.140 187 T CB -0.332 68.283 68.868 -0.422 0.000 0.872 187 T HN 0.425 nan 8.240 nan 0.000 0.446 188 N N 0.993 119.329 118.700 -0.606 0.000 2.094 188 N HA -0.120 4.621 4.740 0.000 0.000 0.191 188 N C 1.861 177.359 175.510 -0.020 0.000 1.023 188 N CA 1.038 53.822 53.050 -0.444 0.000 0.857 188 N CB -0.243 37.828 38.487 -0.694 0.000 1.013 188 N HN 0.322 nan 8.380 nan 0.000 0.426 189 L N 0.785 122.012 121.223 0.006 0.000 2.103 189 L HA -0.244 4.096 4.340 0.000 0.000 0.215 189 L C 2.412 179.422 176.870 0.233 0.000 1.080 189 L CA 1.458 56.416 54.840 0.197 0.000 0.764 189 L CB -0.503 41.602 42.059 0.077 0.000 0.890 189 L HN 0.231 nan 8.230 nan 0.000 0.435 190 R N -0.092 120.449 120.500 0.067 0.000 2.193 190 R HA -0.070 4.270 4.340 0.000 0.000 0.229 190 R C 2.138 178.448 176.300 0.016 0.000 1.110 190 R CA 1.013 57.135 56.100 0.037 0.000 0.988 190 R CB -0.374 29.903 30.300 -0.039 0.000 0.871 190 R HN 0.367 nan 8.270 nan 0.000 0.458 191 A N -0.433 122.385 122.820 -0.004 0.000 2.238 191 A HA -0.016 4.304 4.320 0.000 0.000 0.208 191 A C 0.432 177.719 177.584 -0.496 0.000 1.177 191 A CA 0.563 52.446 52.037 -0.257 0.000 0.804 191 A CB 0.038 18.819 19.000 -0.365 0.000 0.823 191 A HN 0.345 nan 8.150 nan 0.000 0.482 192 Y N -1.133 119.156 120.300 -0.018 0.000 2.779 192 Y HA 0.199 4.749 4.550 0.000 0.000 0.251 192 Y C 1.469 177.305 175.900 -0.107 0.000 1.145 192 Y CA -0.558 57.462 58.100 -0.134 0.000 1.201 192 Y CB -0.055 38.242 38.460 -0.272 0.000 1.281 192 Y HN 0.387 nan 8.280 nan 0.000 0.563 193 I N -2.570 118.116 120.570 0.192 0.000 2.700 193 I HA -0.027 4.143 4.170 0.000 0.000 0.261 193 I C 1.914 178.127 176.117 0.160 0.000 1.219 193 I CA 1.686 63.145 61.300 0.264 0.000 1.463 193 I CB -0.302 37.807 38.000 0.181 0.000 1.092 193 I HN 0.224 nan 8.210 nan 0.000 0.452 194 G N 1.460 110.285 108.800 0.042 0.000 2.776 194 G HA2 0.110 4.070 3.960 0.000 0.000 0.209 194 G HA3 0.110 4.070 3.960 0.000 0.000 0.209 194 G C 0.652 175.548 174.900 -0.006 0.000 1.145 194 G CA -0.040 45.067 45.100 0.011 0.000 0.791 194 G HN 0.278 nan 8.290 nan 0.000 0.530 195 V N 2.437 122.323 119.914 -0.048 0.000 2.356 195 V HA 0.412 4.532 4.120 0.000 0.000 0.258 195 V C 0.539 176.661 176.094 0.046 0.000 1.065 195 V CA 0.017 62.261 62.300 -0.092 0.000 0.935 195 V CB 0.031 31.600 31.823 -0.424 0.000 1.061 195 V HN 0.381 nan 8.190 nan 0.000 0.484 196 T N 2.784 117.329 114.554 -0.015 0.000 2.887 196 T HA 0.538 4.888 4.350 0.000 0.000 0.292 196 T C -2.291 172.265 174.700 -0.240 0.000 1.087 196 T CA -2.061 59.900 62.100 -0.231 0.000 1.009 196 T CB 2.293 71.079 68.868 -0.136 0.000 1.203 196 T HN 0.250 nan 8.240 nan 0.000 0.518 197 P HA 0.078 nan 4.420 nan 0.000 0.226 197 P C -0.290 176.928 177.300 -0.137 0.000 1.153 197 P CA 0.414 63.372 63.100 -0.238 0.000 0.777 197 P CB -0.218 31.329 31.700 -0.255 0.000 0.794 198 N N 1.131 119.757 118.700 -0.123 0.000 2.472 198 N HA 0.207 4.947 4.740 0.000 0.000 0.277 198 N C -2.412 173.066 175.510 -0.053 0.000 1.081 198 N CA -1.687 51.320 53.050 -0.071 0.000 0.973 198 N CB -0.051 38.404 38.487 -0.053 0.000 1.105 198 N HN 0.101 nan 8.380 nan 0.000 0.470 199 P HA 0.105 nan 4.420 nan 0.000 0.269 199 P C -2.426 174.852 177.300 -0.038 0.000 1.215 199 P CA -0.851 62.225 63.100 -0.041 0.000 0.780 199 P CB -0.099 31.578 31.700 -0.037 0.000 0.898 200 P HA 0.175 nan 4.420 nan 0.000 0.274 200 P C -0.273 177.004 177.300 -0.038 0.000 1.237 200 P CA -0.257 62.819 63.100 -0.040 0.000 0.793 200 P CB 0.820 32.491 31.700 -0.048 0.000 0.977 201 Q N 0.968 120.749 119.800 -0.032 0.000 2.332 201 Q HA 0.083 4.423 4.340 0.000 0.000 0.263 201 Q C -0.097 175.884 176.000 -0.032 0.000 0.979 201 Q CA -0.199 55.588 55.803 -0.028 0.000 0.885 201 Q CB 0.450 29.175 28.738 -0.022 0.000 1.218 201 Q HN 0.413 nan 8.270 nan 0.000 0.405 202 D N 1.791 122.174 120.400 -0.029 0.000 2.390 202 D HA 0.161 4.801 4.640 0.000 0.000 0.236 202 D C 0.206 176.490 176.300 -0.026 0.000 1.189 202 D CA 0.559 54.541 54.000 -0.030 0.000 0.887 202 D CB 0.400 41.187 40.800 -0.022 0.000 1.198 202 D HN 0.433 nan 8.370 nan 0.000 0.444 203 I N -3.830 116.724 120.570 -0.027 0.000 3.354 203 I HA 0.542 4.712 4.170 0.000 0.000 0.316 203 I C -0.943 175.164 176.117 -0.017 0.000 1.182 203 I CA -1.146 60.141 61.300 -0.022 0.000 0.942 203 I CB 1.759 39.744 38.000 -0.026 0.000 1.299 203 I HN 0.049 nan 8.210 nan 0.000 0.473 204 M N 2.269 121.860 119.600 -0.014 0.000 2.395 204 M HA 0.523 5.003 4.480 0.000 0.000 0.307 204 M C -1.414 174.881 176.300 -0.010 0.000 1.091 204 M CA -0.466 54.828 55.300 -0.010 0.000 0.919 204 M CB 2.393 34.989 32.600 -0.007 0.000 1.662 204 M HN 0.523 nan 8.290 nan 0.000 0.440 205 M N 2.238 121.834 119.600 -0.007 0.000 2.044 205 M HA 0.416 4.896 4.480 0.000 0.000 0.333 205 M C 0.812 177.110 176.300 -0.003 0.000 1.004 205 M CA -0.114 55.183 55.300 -0.006 0.000 0.954 205 M CB 1.239 33.836 32.600 -0.005 0.000 1.468 205 M HN 1.066 nan 8.290 nan 0.000 0.414 206 G N 3.099 111.897 108.800 -0.003 0.000 2.651 206 G HA2 -0.317 3.643 3.960 0.000 0.000 0.315 206 G HA3 -0.317 3.643 3.960 0.000 0.000 0.315 206 G C 0.377 175.276 174.900 -0.002 0.000 1.258 206 G CA 0.661 45.760 45.100 -0.002 0.000 1.002 206 G HN 0.670 nan 8.290 nan 0.000 0.551 207 D N 0.575 120.974 120.400 -0.000 0.000 2.312 207 D HA 0.089 4.729 4.640 0.000 0.000 0.211 207 D C 1.373 177.674 176.300 0.001 0.000 0.964 207 D CA 0.212 54.212 54.000 0.000 0.000 0.877 207 D CB -0.011 40.789 40.800 0.001 0.000 0.924 207 D HN 0.261 nan 8.370 nan 0.000 0.515 208 L N 1.570 122.794 121.223 0.002 0.000 2.360 208 L HA 0.095 4.435 4.340 0.000 0.000 0.276 208 L C 0.072 176.943 176.870 0.001 0.000 1.121 208 L CA 0.178 55.020 54.840 0.003 0.000 0.845 208 L CB 0.916 42.978 42.059 0.005 0.000 1.143 208 L HN -0.162 nan 8.230 nan 0.000 0.452 209 D N 4.565 124.967 120.400 0.003 0.000 2.249 209 D HA 0.269 4.909 4.640 0.000 0.000 0.246 209 D C -0.889 175.411 176.300 0.000 0.000 1.114 209 D CA -0.442 53.559 54.000 0.000 0.000 0.854 209 D CB 1.697 42.498 40.800 0.002 0.000 1.132 209 D HN 0.163 nan 8.370 nan 0.000 0.461 210 L N 2.776 123.993 121.223 -0.010 0.000 2.343 210 L HA 0.359 4.699 4.340 0.000 0.000 0.278 210 L C 0.408 177.258 176.870 -0.034 0.000 0.996 210 L CA -0.379 54.449 54.840 -0.020 0.000 0.831 210 L CB 1.291 43.331 42.059 -0.032 0.000 1.232 210 L HN 0.294 nan 8.230 nan 0.000 0.413 211 T N 3.840 118.374 114.554 -0.033 0.000 2.906 211 T HA 0.798 5.148 4.350 0.000 0.000 0.295 211 T C -2.494 172.157 174.700 -0.082 0.000 1.075 211 T CA -1.317 60.758 62.100 -0.042 0.000 1.005 211 T CB 1.627 70.489 68.868 -0.010 0.000 1.136 211 T HN 0.337 nan 8.240 nan 0.000 0.498 212 P HA 0.256 nan 4.420 nan 0.000 0.271 212 P C 0.293 177.567 177.300 -0.044 0.000 1.244 212 P CA -0.362 62.635 63.100 -0.173 0.000 0.793 212 P CB 0.234 31.871 31.700 -0.104 0.000 0.984 213 F N -0.520 119.426 119.950 -0.007 0.000 2.259 213 F HA 0.140 4.667 4.527 0.000 0.000 0.298 213 F C 1.821 177.616 175.800 -0.009 0.000 1.088 213 F CA 1.453 59.449 58.000 -0.007 0.000 1.358 213 F CB -0.956 38.041 39.000 -0.005 0.000 1.040 213 F HN 0.496 nan 8.300 nan 0.000 0.505 214 G N -1.860 107.037 108.800 0.162 0.000 3.218 214 G HA2 0.316 4.276 3.960 0.000 0.000 0.143 214 G HA3 0.316 4.276 3.960 0.000 0.000 0.143 214 G C -0.772 174.151 174.900 0.037 0.000 1.220 214 G CA -0.419 44.734 45.100 0.088 0.000 1.382 214 G HN -0.098 nan 8.290 nan 0.000 0.682 215 Q N -0.590 119.224 119.800 0.023 0.000 2.552 215 Q HA 0.575 4.915 4.340 0.000 0.000 0.289 215 Q C 0.528 176.522 176.000 -0.009 0.000 1.097 215 Q CA -0.186 55.613 55.803 -0.006 0.000 0.812 215 Q CB 1.628 30.353 28.738 -0.022 0.000 1.460 215 Q HN 1.915 nan 8.270 nan 0.000 0.452 216 G N -0.047 108.736 108.800 -0.028 0.000 2.175 216 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 216 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 216 G C 0.786 175.683 174.900 -0.004 0.000 0.982 216 G CA 0.769 45.854 45.100 -0.026 0.000 0.641 216 G HN 0.725 nan 8.290 nan 0.000 0.527 217 A N 0.483 123.291 122.820 -0.019 0.000 2.067 217 A HA 0.370 4.690 4.320 0.000 0.000 0.219 217 A C 2.775 180.348 177.584 -0.020 0.000 1.158 217 A CA 1.974 53.994 52.037 -0.028 0.000 0.661 217 A CB -0.865 18.093 19.000 -0.069 0.000 0.801 217 A HN 1.692 nan 8.150 nan 0.000 0.452 218 G N -0.073 108.715 108.800 -0.020 0.000 2.550 218 G HA2 -0.114 3.846 3.960 0.000 0.000 0.222 218 G HA3 -0.114 3.846 3.960 0.000 0.000 0.222 218 G C 1.294 176.206 174.900 0.020 0.000 1.113 218 G CA 1.165 46.256 45.100 -0.015 0.000 0.748 218 G HN 0.791 nan 8.290 nan 0.000 0.585 219 G N -0.426 108.417 108.800 0.071 0.000 3.088 219 G HA2 0.312 4.272 3.960 0.000 0.000 0.212 219 G HA3 0.312 4.272 3.960 0.000 0.000 0.212 219 G C 0.529 175.465 174.900 0.059 0.000 1.173 219 G CA -0.314 44.865 45.100 0.132 0.000 0.779 219 G HN 0.451 nan 8.290 nan 0.000 0.540 220 L N 0.727 121.965 121.223 0.025 0.000 2.540 220 L HA 0.452 4.792 4.340 0.000 0.000 0.276 220 L C 1.332 178.206 176.870 0.006 0.000 1.212 220 L CA 1.797 56.643 54.840 0.010 0.000 0.893 220 L CB 0.596 42.646 42.059 -0.014 0.000 1.138 220 L HN 0.345 nan 8.230 nan 0.000 0.491 221 G N 3.471 112.284 108.800 0.022 0.000 2.284 221 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 221 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 221 G C 0.217 175.181 174.900 0.107 0.000 1.009 221 G CA 0.017 45.148 45.100 0.051 0.000 0.625 221 G HN 0.681 nan 8.290 nan 0.000 0.501 222 L N 3.680 124.917 121.223 0.025 0.000 2.462 222 L HA 0.328 4.668 4.340 0.000 0.000 0.272 222 L C -1.117 175.732 176.870 -0.035 0.000 1.166 222 L CA -0.964 53.831 54.840 -0.073 0.000 0.880 222 L CB 0.720 42.699 42.059 -0.134 0.000 1.142 222 L HN 0.179 nan 8.230 nan 0.000 0.473 223 P HA 0.178 nan 4.420 nan 0.000 0.284 223 P C 0.031 177.277 177.300 -0.091 0.000 1.253 223 P CA -0.401 62.669 63.100 -0.050 0.000 0.800 223 P CB 1.412 33.089 31.700 -0.038 0.000 0.961 224 G N 1.446 110.189 108.800 -0.095 0.000 3.502 224 G HA2 0.107 4.067 3.960 0.000 0.000 0.267 224 G HA3 0.107 4.067 3.960 0.000 0.000 0.267 224 G C 0.125 174.824 174.900 -0.335 0.000 1.090 224 G CA -0.265 44.734 45.100 -0.168 0.000 0.795 224 G HN 0.631 nan 8.290 nan 0.000 0.535 225 D N -1.247 118.998 120.400 -0.259 0.000 2.451 225 D HA 0.375 5.015 4.640 0.000 0.000 0.259 225 D C 0.068 176.143 176.300 -0.375 0.000 1.201 225 D CA -0.849 52.973 54.000 -0.296 0.000 1.028 225 D CB 0.593 41.347 40.800 -0.077 0.000 1.095 225 D HN -0.064 nan 8.370 nan 0.000 0.539 226 F N -1.080 118.902 119.950 0.054 0.000 2.647 226 F HA 0.199 4.726 4.527 0.000 0.000 0.300 226 F C 0.801 176.638 175.800 0.061 0.000 1.106 226 F CA -0.543 57.490 58.000 0.056 0.000 1.313 226 F CB -0.332 38.699 39.000 0.051 0.000 1.007 226 F HN 0.304 nan 8.300 nan 0.000 0.536 227 T N -2.155 112.503 114.554 0.174 0.000 2.855 227 T HA 0.051 4.401 4.350 0.000 0.000 0.314 227 T C -1.593 173.212 174.700 0.176 0.000 1.077 227 T CA -1.262 60.927 62.100 0.149 0.000 1.095 227 T CB 0.981 69.911 68.868 0.104 0.000 0.987 227 T HN -0.118 nan 8.240 nan 0.000 0.546 228 P HA -0.121 nan 4.420 nan 0.000 0.216 228 P C 1.901 179.399 177.300 0.329 0.000 1.150 228 P CA 1.403 64.650 63.100 0.244 0.000 0.837 228 P CB -0.163 31.687 31.700 0.250 0.000 0.786 229 S N -0.496 115.388 115.700 0.305 0.000 2.371 229 S HA -0.056 4.414 4.470 0.000 0.000 0.224 229 S C 2.141 176.907 174.600 0.276 0.000 1.029 229 S CA 1.019 59.457 58.200 0.398 0.000 0.978 229 S CB -1.487 61.913 63.200 0.333 0.000 0.833 229 S HN 0.113 nan 8.310 nan 0.000 0.466 230 A N 2.884 125.795 122.820 0.150 0.000 1.858 230 A HA -0.082 4.238 4.320 0.000 0.000 0.216 230 A C 2.393 180.005 177.584 0.047 0.000 1.190 230 A CA 1.485 53.545 52.037 0.038 0.000 0.617 230 A CB -0.714 18.283 19.000 -0.006 0.000 0.827 230 A HN 0.517 nan 8.150 nan 0.000 0.443 231 R N -2.008 118.557 120.500 0.109 0.000 2.103 231 R HA -0.178 4.162 4.340 0.000 0.000 0.242 231 R C 2.007 178.356 176.300 0.081 0.000 1.142 231 R CA 1.682 57.846 56.100 0.106 0.000 0.960 231 R CB -0.628 29.769 30.300 0.161 0.000 0.858 231 R HN 0.563 nan 8.270 nan 0.000 0.439 232 F N 1.534 121.499 119.950 0.025 0.000 2.065 232 F HA -0.238 4.289 4.527 0.000 0.000 0.298 232 F C 2.007 177.789 175.800 -0.030 0.000 1.112 232 F CA 1.657 59.647 58.000 -0.017 0.000 1.212 232 F CB -0.239 38.755 39.000 -0.011 0.000 0.975 232 F HN -0.091 nan 8.300 nan 0.000 0.476 233 L N -0.353 120.981 121.223 0.184 0.000 2.093 233 L HA -0.185 4.155 4.340 0.000 0.000 0.208 233 L C 2.593 179.396 176.870 -0.113 0.000 1.085 233 L CA 1.250 56.120 54.840 0.050 0.000 0.755 233 L CB -0.642 41.292 42.059 -0.208 0.000 0.904 233 L HN 0.029 nan 8.230 nan 0.000 0.435 234 R N -0.465 119.913 120.500 -0.204 0.000 2.075 234 R HA -0.090 4.250 4.340 0.000 0.000 0.232 234 R C 2.255 178.404 176.300 -0.252 0.000 1.126 234 R CA 1.271 57.146 56.100 -0.375 0.000 0.963 234 R CB -0.580 29.616 30.300 -0.173 0.000 0.858 234 R HN 0.204 nan 8.270 nan 0.000 0.435 235 V N 1.221 121.053 119.914 -0.137 0.000 2.407 235 V HA -0.235 3.885 4.120 0.000 0.000 0.248 235 V C 2.464 178.466 176.094 -0.154 0.000 1.055 235 V CA 1.979 64.214 62.300 -0.108 0.000 1.049 235 V CB -0.724 30.990 31.823 -0.181 0.000 0.662 235 V HN 0.377 nan 8.190 nan 0.000 0.455 236 A N -1.118 121.548 122.820 -0.256 0.000 1.854 236 A HA -0.147 4.174 4.320 0.000 0.000 0.214 236 A C 2.082 179.488 177.584 -0.296 0.000 1.192 236 A CA 1.471 53.326 52.037 -0.303 0.000 0.611 236 A CB -0.726 18.074 19.000 -0.334 0.000 0.832 236 A HN 0.505 nan 8.150 nan 0.000 0.442 237 Y N -1.485 118.690 120.300 -0.208 0.000 2.181 237 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 237 Y C 2.261 178.280 175.900 0.199 0.000 1.146 237 Y CA 1.558 59.570 58.100 -0.146 0.000 1.164 237 Y CB -0.399 37.792 38.460 -0.447 0.000 0.982 237 Y HN 0.508 nan 8.280 nan 0.000 0.515 238 W N -0.126 121.285 121.300 0.186 0.000 2.584 238 W HA -0.051 4.609 4.660 -0.000 0.000 0.264 238 W C 2.407 178.954 176.519 0.047 0.000 1.264 238 W CA 0.212 57.641 57.345 0.139 0.000 1.306 238 W CB -0.036 29.487 29.460 0.106 0.000 1.110 238 W HN -0.079 nan 8.180 nan 0.000 0.606 239 K N 1.865 122.369 120.400 0.173 0.000 2.025 239 K HA -0.213 4.107 4.320 0.000 0.000 0.207 239 K C 2.126 178.721 176.600 -0.008 0.000 1.049 239 K CA 1.342 57.655 56.287 0.044 0.000 0.933 239 K CB -0.269 32.203 32.500 -0.047 0.000 0.714 239 K HN -0.070 nan 8.250 nan 0.000 0.438 240 K N -0.451 119.888 120.400 -0.102 0.000 2.057 240 K HA -0.167 4.153 4.320 0.000 0.000 0.207 240 K C 1.336 177.767 176.600 -0.282 0.000 1.049 240 K CA 1.510 57.616 56.287 -0.301 0.000 0.931 240 K CB -0.013 32.130 32.500 -0.595 0.000 0.714 240 K HN 0.236 nan 8.250 nan 0.000 0.440 241 Y N 0.410 120.822 120.300 0.187 0.000 2.449 241 Y HA 0.143 4.693 4.550 0.000 0.000 0.254 241 Y C 0.542 176.496 175.900 0.090 0.000 1.140 241 Y CA 0.029 58.227 58.100 0.164 0.000 1.272 241 Y CB 0.441 39.054 38.460 0.256 0.000 1.114 241 Y HN -0.170 nan 8.280 nan 0.000 0.525 242 T N 1.716 116.388 114.554 0.196 0.000 2.901 242 T HA 0.022 4.372 4.350 0.000 0.000 0.301 242 T C 0.179 174.910 174.700 0.051 0.000 1.012 242 T CA -0.386 61.769 62.100 0.091 0.000 1.135 242 T CB 0.434 69.349 68.868 0.077 0.000 0.936 242 T HN 0.173 nan 8.240 nan 0.000 0.539 243 E N 2.074 122.286 120.200 0.021 0.000 2.452 243 E HA -0.010 4.340 4.350 0.000 0.000 0.261 243 E C 0.292 176.891 176.600 -0.002 0.000 0.987 243 E CA 0.233 56.637 56.400 0.008 0.000 0.926 243 E CB 0.504 30.197 29.700 -0.013 0.000 0.934 243 E HN 0.363 nan 8.360 nan 0.000 0.452 244 K N 1.432 121.831 120.400 -0.003 0.000 2.484 244 K HA 0.041 4.361 4.320 0.000 0.000 0.280 244 K C -0.434 176.154 176.600 -0.020 0.000 1.013 244 K CA -0.238 56.042 56.287 -0.011 0.000 1.029 244 K CB 0.557 33.052 32.500 -0.009 0.000 0.902 244 K HN 0.488 nan 8.250 nan 0.000 0.481 245 A N 3.903 126.707 122.820 -0.027 0.000 2.450 245 A HA 0.071 4.391 4.320 0.000 0.000 0.255 245 A C 0.392 177.956 177.584 -0.034 0.000 1.096 245 A CA -0.026 51.988 52.037 -0.039 0.000 0.778 245 A CB 0.293 19.260 19.000 -0.055 0.000 1.031 245 A HN 0.823 nan 8.150 nan 0.000 0.494 246 K N 0.999 121.378 120.400 -0.034 0.000 2.367 246 K HA 0.073 4.394 4.320 0.000 0.000 0.194 246 K C -0.293 176.290 176.600 -0.028 0.000 1.027 246 K CA 0.605 56.876 56.287 -0.027 0.000 1.075 246 K CB 0.042 32.529 32.500 -0.023 0.000 0.845 246 K HN 0.906 nan 8.250 nan 0.000 0.529 247 N N -1.295 117.382 118.700 -0.038 0.000 3.020 247 N HA -0.023 4.717 4.740 0.000 0.000 0.248 247 N C 0.130 175.605 175.510 -0.059 0.000 1.480 247 N CA -0.842 52.185 53.050 -0.037 0.000 0.874 247 N CB 0.725 39.194 38.487 -0.031 0.000 1.433 247 N HN -0.142 nan 8.380 nan 0.000 0.530 248 E N -0.494 119.675 120.200 -0.052 0.000 2.085 248 E HA -0.204 4.146 4.350 0.000 0.000 0.194 248 E C 0.683 177.178 176.600 -0.176 0.000 0.994 248 E CA 2.277 58.629 56.400 -0.080 0.000 0.801 248 E CB -0.195 29.497 29.700 -0.014 0.000 0.743 248 E HN 0.656 nan 8.360 nan 0.000 0.453 249 T N 0.814 115.279 114.554 -0.148 0.000 2.674 249 T HA -0.168 4.182 4.350 0.000 0.000 0.265 249 T C 1.570 176.139 174.700 -0.218 0.000 1.039 249 T CA 1.460 63.436 62.100 -0.205 0.000 1.150 249 T CB -0.297 68.502 68.868 -0.115 0.000 0.864 249 T HN 0.275 nan 8.240 nan 0.000 0.427 250 E N 0.291 120.406 120.200 -0.141 0.000 2.147 250 E HA -0.152 4.198 4.350 0.000 0.000 0.199 250 E C 2.421 178.928 176.600 -0.155 0.000 1.005 250 E CA 1.045 57.374 56.400 -0.118 0.000 0.810 250 E CB -0.373 29.282 29.700 -0.076 0.000 0.736 250 E HN 0.570 nan 8.360 nan 0.000 0.460 251 G N 0.684 109.374 108.800 -0.183 0.000 2.404 251 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 251 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 251 G C 1.733 176.441 174.900 -0.319 0.000 1.174 251 G CA 0.627 45.611 45.100 -0.193 0.000 0.780 251 G HN 0.133 nan 8.290 nan 0.000 0.537 252 V N 0.910 120.532 119.914 -0.486 0.000 2.343 252 V HA -0.186 3.934 4.120 0.000 0.000 0.247 252 V C 3.146 178.784 176.094 -0.761 0.000 1.051 252 V CA 2.356 64.168 62.300 -0.814 0.000 1.036 252 V CB -0.830 30.350 31.823 -1.073 0.000 0.654 252 V HN 0.371 nan 8.190 nan 0.000 0.451 253 T N -0.171 114.123 114.554 -0.434 0.000 2.777 253 T HA -0.163 4.187 4.350 0.000 0.000 0.266 253 T C 1.719 176.367 174.700 -0.087 0.000 1.040 253 T CA 1.913 63.864 62.100 -0.248 0.000 1.141 253 T CB -0.414 68.400 68.868 -0.091 0.000 0.868 253 T HN 0.603 nan 8.240 nan 0.000 0.444 254 N N 0.618 119.275 118.700 -0.071 0.000 2.142 254 N HA 0.048 4.788 4.740 0.000 0.000 0.186 254 N C 1.820 177.336 175.510 0.012 0.000 1.023 254 N CA 0.679 53.743 53.050 0.024 0.000 0.852 254 N CB -0.221 38.257 38.487 -0.016 0.000 0.998 254 N HN 0.245 nan 8.380 nan 0.000 0.424 255 L N 0.120 121.281 121.223 -0.104 0.000 2.042 255 L HA -0.180 4.160 4.340 0.000 0.000 0.210 255 L C 1.706 178.669 176.870 0.154 0.000 1.076 255 L CA 1.070 55.885 54.840 -0.042 0.000 0.749 255 L CB -0.389 41.581 42.059 -0.148 0.000 0.893 255 L HN 0.197 nan 8.230 nan 0.000 0.432 256 F N -1.266 118.615 119.950 -0.115 0.000 2.456 256 F HA -0.088 4.439 4.527 0.000 0.000 0.298 256 F C 2.665 178.373 175.800 -0.153 0.000 1.104 256 F CA 0.602 58.510 58.000 -0.152 0.000 1.435 256 F CB -1.071 37.802 39.000 -0.212 0.000 1.078 256 F HN 0.157 nan 8.300 nan 0.000 0.546 257 H N -0.222 118.928 119.070 0.132 0.000 2.363 257 H HA -0.007 4.549 4.556 0.000 0.000 0.301 257 H C 2.494 177.866 175.328 0.075 0.000 1.074 257 H CA 1.491 57.579 56.048 0.066 0.000 1.354 257 H CB -0.309 29.460 29.762 0.011 0.000 1.397 257 H HN 0.213 nan 8.280 nan 0.000 0.516 258 I N 0.637 121.333 120.570 0.210 0.000 2.179 258 I HA -0.253 3.917 4.170 0.000 0.000 0.242 258 I C 2.321 178.544 176.117 0.177 0.000 1.088 258 I CA 0.926 62.346 61.300 0.200 0.000 1.357 258 I CB -0.241 37.856 38.000 0.162 0.000 1.051 258 I HN 0.097 nan 8.210 nan 0.000 0.409 259 L N 0.434 121.735 121.223 0.130 0.000 2.362 259 L HA -0.148 4.192 4.340 0.000 0.000 0.219 259 L C 2.677 179.601 176.870 0.090 0.000 1.134 259 L CA 1.081 55.971 54.840 0.084 0.000 0.807 259 L CB -0.532 41.546 42.059 0.032 0.000 0.927 259 L HN 0.376 nan 8.230 nan 0.000 0.447 260 S N -0.544 115.219 115.700 0.106 0.000 2.423 260 S HA -0.164 4.306 4.470 0.000 0.000 0.231 260 S C 2.161 176.857 174.600 0.161 0.000 1.014 260 S CA 1.156 59.414 58.200 0.097 0.000 0.965 260 S CB -0.316 62.934 63.200 0.084 0.000 0.785 260 S HN 0.545 nan 8.310 nan 0.000 0.495 261 S N 1.164 116.989 115.700 0.208 0.000 2.507 261 S HA 0.003 4.473 4.470 0.000 0.000 0.235 261 S C 1.403 176.166 174.600 0.272 0.000 0.988 261 S CA 0.648 59.001 58.200 0.254 0.000 0.944 261 S CB -0.545 62.885 63.200 0.384 0.000 0.762 261 S HN 1.099 nan 8.310 nan 0.000 0.526 262 V N -1.630 118.443 119.914 0.265 0.000 3.253 262 V HA 0.427 4.547 4.120 0.000 0.000 0.320 262 V C 0.030 176.295 176.094 0.284 0.000 1.442 262 V CA -0.673 61.842 62.300 0.357 0.000 1.097 262 V CB -1.360 30.595 31.823 0.219 0.000 1.008 262 V HN 0.300 nan 8.190 nan 0.000 0.463 263 N N 1.872 120.689 118.700 0.196 0.000 2.497 263 N HA 0.340 5.080 4.740 0.000 0.000 0.268 263 N C -0.469 174.990 175.510 -0.085 0.000 1.171 263 N CA -0.080 52.998 53.050 0.045 0.000 0.948 263 N CB 0.448 38.960 38.487 0.041 0.000 1.069 263 N HN 0.529 nan 8.380 nan 0.000 0.460 264 I N 4.932 125.356 120.570 -0.243 0.000 2.307 264 I HA 0.333 4.503 4.170 0.000 0.000 0.289 264 I C -2.052 174.024 176.117 -0.068 0.000 1.021 264 I CA -2.232 58.769 61.300 -0.499 0.000 1.224 264 I CB 1.448 39.068 38.000 -0.634 0.000 1.376 264 I HN 0.423 nan 8.210 nan 0.000 0.470 265 P HA 0.108 nan 4.420 nan 0.000 0.275 265 P C -0.635 176.704 177.300 0.066 0.000 1.228 265 P CA -0.596 62.613 63.100 0.182 0.000 0.786 265 P CB 0.624 32.397 31.700 0.121 0.000 0.927 266 K N 1.533 121.928 120.400 -0.009 0.000 2.419 266 K HA 0.275 4.595 4.320 0.000 0.000 0.282 266 K C 1.179 177.706 176.600 -0.121 0.000 1.056 266 K CA 1.203 57.322 56.287 -0.280 0.000 1.035 266 K CB -0.710 31.457 32.500 -0.554 0.000 0.921 266 K HN 0.824 nan 8.250 nan 0.000 0.472 267 G N 1.391 110.141 108.800 -0.084 0.000 2.284 267 G HA2 -0.278 3.682 3.960 0.000 0.000 0.201 267 G HA3 -0.278 3.682 3.960 0.000 0.000 0.201 267 G C 0.589 175.488 174.900 -0.002 0.000 0.998 267 G CA 0.090 45.165 45.100 -0.041 0.000 0.651 267 G HN 0.597 nan 8.290 nan 0.000 0.489 268 V N -0.870 119.052 119.914 0.013 0.000 3.406 268 V HA 0.603 4.723 4.120 0.000 0.000 0.263 268 V C 0.757 176.895 176.094 0.072 0.000 1.172 268 V CA 0.821 63.157 62.300 0.061 0.000 1.140 268 V CB 0.488 32.384 31.823 0.121 0.000 0.784 268 V HN 0.574 nan 8.190 nan 0.000 0.467 269 V N 2.084 122.012 119.914 0.025 0.000 2.531 269 V HA 0.555 4.675 4.120 0.000 0.000 0.301 269 V C -0.356 175.742 176.094 0.008 0.000 1.034 269 V CA -0.525 61.795 62.300 0.034 0.000 0.865 269 V CB 1.671 33.506 31.823 0.019 0.000 0.995 269 V HN 0.329 nan 8.190 nan 0.000 0.424 270 L N 3.480 124.710 121.223 0.011 0.000 2.319 270 L HA 0.740 5.080 4.340 0.000 0.000 0.267 270 L C 0.627 177.493 176.870 -0.006 0.000 1.011 270 L CA -0.573 54.264 54.840 -0.005 0.000 0.818 270 L CB 2.558 44.614 42.059 -0.004 0.000 1.316 270 L HN 0.776 nan 8.230 nan 0.000 0.432 271 T N -3.145 111.397 114.554 -0.020 0.000 2.862 271 T HA 0.133 4.483 4.350 0.000 0.000 0.276 271 T C 1.011 175.706 174.700 -0.010 0.000 0.974 271 T CA -0.618 61.471 62.100 -0.018 0.000 0.966 271 T CB 0.717 69.564 68.868 -0.035 0.000 1.072 271 T HN 0.669 nan 8.240 nan 0.000 0.538 272 N N 0.607 119.305 118.700 -0.004 0.000 2.322 272 N HA -0.196 4.544 4.740 0.000 0.000 0.189 272 N C 0.889 176.396 175.510 -0.006 0.000 1.012 272 N CA 1.448 54.498 53.050 -0.001 0.000 0.880 272 N CB -0.672 37.816 38.487 0.002 0.000 0.967 272 N HN 0.898 nan 8.380 nan 0.000 0.439 273 E N -1.497 118.696 120.200 -0.012 0.000 2.481 273 E HA 0.309 4.659 4.350 0.000 0.000 0.198 273 E C 0.771 177.358 176.600 -0.020 0.000 1.027 273 E CA 0.226 56.617 56.400 -0.015 0.000 0.900 273 E CB 0.094 29.783 29.700 -0.018 0.000 0.993 273 E HN 0.355 nan 8.360 nan 0.000 0.482 274 G N 1.827 110.615 108.800 -0.021 0.000 2.137 274 G HA2 -0.325 3.635 3.960 0.000 0.000 0.237 274 G HA3 -0.325 3.635 3.960 0.000 0.000 0.237 274 G C -0.040 174.840 174.900 -0.033 0.000 1.002 274 G CA 0.100 45.187 45.100 -0.022 0.000 0.702 274 G HN 0.156 nan 8.290 nan 0.000 0.515 275 K N 0.741 121.114 120.400 -0.045 0.000 2.185 275 K HA 0.553 4.874 4.320 0.000 0.000 0.271 275 K C 0.855 177.421 176.600 -0.057 0.000 1.013 275 K CA 0.348 56.596 56.287 -0.065 0.000 0.943 275 K CB 1.033 33.473 32.500 -0.100 0.000 0.998 275 K HN 0.251 nan 8.250 nan 0.000 0.468 276 T N -0.113 114.414 114.554 -0.045 0.000 2.845 276 T HA 0.146 4.496 4.350 0.000 0.000 0.288 276 T C -0.648 174.064 174.700 0.020 0.000 0.980 276 T CA -0.804 61.289 62.100 -0.011 0.000 1.071 276 T CB 0.895 69.751 68.868 -0.020 0.000 0.941 276 T HN 0.449 nan 8.240 nan 0.000 0.487 277 D N 3.615 124.014 120.400 -0.001 0.000 2.414 277 D HA 0.409 5.049 4.640 0.000 0.000 0.232 277 D C -1.042 175.241 176.300 -0.027 0.000 1.070 277 D CA -0.437 53.523 54.000 -0.067 0.000 0.839 277 D CB 0.283 41.034 40.800 -0.082 0.000 1.079 277 D HN 0.662 nan 8.370 nan 0.000 0.521 278 Y N -0.546 119.649 120.300 -0.175 0.000 2.588 278 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 278 Y C -0.573 175.245 175.900 -0.136 0.000 1.065 278 Y CA -1.252 56.726 58.100 -0.202 0.000 1.038 278 Y CB 0.693 38.966 38.460 -0.312 0.000 1.297 278 Y HN -0.001 nan 8.280 nan 0.000 0.467 279 T N 4.413 118.964 114.554 -0.006 0.000 2.750 279 T HA 0.194 4.544 4.350 0.000 0.000 0.286 279 T C 1.589 176.325 174.700 0.060 0.000 0.911 279 T CA 0.070 62.147 62.100 -0.039 0.000 1.130 279 T CB -0.282 68.591 68.868 0.009 0.000 0.873 279 T HN 0.706 nan 8.240 nan 0.000 0.536 280 I N 1.106 121.628 120.570 -0.080 0.000 2.406 280 I HA 0.178 4.348 4.170 0.000 0.000 0.249 280 I C 0.497 176.717 176.117 0.172 0.000 1.122 280 I CA 0.397 61.770 61.300 0.122 0.000 1.431 280 I CB -0.173 37.967 38.000 0.233 0.000 1.087 280 I HN 0.596 nan 8.210 nan 0.000 0.424 281 Y N -0.227 120.060 120.300 -0.022 0.000 2.670 281 Y HA 0.750 5.301 4.550 0.000 0.000 0.334 281 Y C -1.157 174.673 175.900 -0.115 0.000 1.185 281 Y CA -1.356 56.661 58.100 -0.138 0.000 1.053 281 Y CB 0.938 39.225 38.460 -0.288 0.000 1.298 281 Y HN -0.199 nan 8.280 nan 0.000 0.459 282 T N 2.221 116.776 114.554 0.002 0.000 2.886 282 T HA 0.706 5.056 4.350 0.000 0.000 0.292 282 T C -1.007 173.693 174.700 -0.001 0.000 1.012 282 T CA -0.639 61.338 62.100 -0.204 0.000 0.982 282 T CB 1.361 69.865 68.868 -0.608 0.000 1.018 282 T HN 0.946 nan 8.240 nan 0.000 0.451 283 S N 0.892 116.680 115.700 0.146 0.000 2.661 283 S HA 0.978 5.448 4.470 0.000 0.000 0.285 283 S C -1.043 173.708 174.600 0.252 0.000 1.138 283 S CA -1.004 57.341 58.200 0.241 0.000 0.855 283 S CB 2.051 65.415 63.200 0.274 0.000 1.136 283 S HN 1.152 nan 8.310 nan 0.000 0.484 284 A N 1.342 124.249 122.820 0.145 0.000 2.594 284 A HA 0.902 5.222 4.320 0.000 0.000 0.291 284 A C -0.946 176.675 177.584 0.062 0.000 1.105 284 A CA -1.011 51.074 52.037 0.080 0.000 0.694 284 A CB 1.676 20.643 19.000 -0.055 0.000 1.291 284 A HN 1.519 nan 8.150 nan 0.000 0.410 285 M N -0.101 119.608 119.600 0.181 0.000 2.520 285 M HA 0.642 5.123 4.480 0.000 0.000 0.280 285 M C -1.475 174.978 176.300 0.254 0.000 1.232 285 M CA -0.453 55.006 55.300 0.266 0.000 0.892 285 M CB 1.387 34.203 32.600 0.360 0.000 1.728 285 M HN 0.882 nan 8.290 nan 0.000 0.475 286 C N 1.927 121.374 119.300 0.245 0.000 2.345 286 C HA 0.820 5.280 4.460 0.000 0.000 0.323 286 C C 1.532 176.606 174.990 0.139 0.000 1.276 286 C CA 0.444 59.569 59.018 0.178 0.000 1.543 286 C CB 0.980 28.831 27.740 0.186 0.000 2.211 286 C HN 1.083 nan 8.230 nan 0.000 0.493 287 A N 3.606 126.491 122.820 0.109 0.000 1.902 287 A HA -0.135 4.185 4.320 0.000 0.000 0.217 287 A C 1.929 179.547 177.584 0.057 0.000 1.181 287 A CA 1.767 53.850 52.037 0.078 0.000 0.623 287 A CB -0.401 18.632 19.000 0.056 0.000 0.818 287 A HN 0.917 nan 8.150 nan 0.000 0.443 288 Q N 0.153 119.985 119.800 0.054 0.000 2.083 288 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 288 Q C 2.469 178.497 176.000 0.046 0.000 0.969 288 Q CA 2.084 57.911 55.803 0.040 0.000 0.838 288 Q CB -0.317 28.441 28.738 0.034 0.000 0.900 288 Q HN 0.814 nan 8.270 nan 0.000 0.436 289 S N -0.588 115.150 115.700 0.063 0.000 2.446 289 S HA 0.046 4.516 4.470 0.000 0.000 0.225 289 S C 0.369 175.004 174.600 0.058 0.000 1.016 289 S CA 0.428 58.664 58.200 0.060 0.000 0.943 289 S CB 0.117 63.363 63.200 0.076 0.000 0.786 289 S HN 0.206 nan 8.310 nan 0.000 0.508 290 K N 0.930 121.377 120.400 0.078 0.000 3.167 290 K HA -0.130 4.190 4.320 0.000 0.000 0.272 290 K C -1.093 175.550 176.600 0.073 0.000 1.137 290 K CA 0.764 57.104 56.287 0.088 0.000 0.800 290 K CB -2.692 29.851 32.500 0.071 0.000 1.253 290 K HN 0.687 nan 8.250 nan 0.000 0.497 291 N N 0.254 118.984 118.700 0.050 0.000 2.455 291 N HA 0.313 5.053 4.740 0.000 0.000 0.280 291 N C -0.885 174.577 175.510 -0.079 0.000 1.055 291 N CA -0.711 52.279 53.050 -0.099 0.000 0.961 291 N CB 0.591 38.908 38.487 -0.282 0.000 1.121 291 N HN 0.159 nan 8.380 nan 0.000 0.476 292 Y N 2.576 122.735 120.300 -0.235 0.000 2.330 292 Y HA 0.331 4.881 4.550 0.000 0.000 0.336 292 Y C -1.170 174.595 175.900 -0.225 0.000 1.036 292 Y CA -0.476 57.572 58.100 -0.087 0.000 1.125 292 Y CB 0.524 38.990 38.460 0.011 0.000 1.194 292 Y HN 0.463 nan 8.280 nan 0.000 0.469 293 Y N 6.640 126.797 120.300 -0.239 0.000 2.409 293 Y HA 0.543 5.093 4.550 0.000 0.000 0.343 293 Y C -0.938 174.982 175.900 0.034 0.000 0.973 293 Y CA -1.137 56.931 58.100 -0.053 0.000 1.064 293 Y CB 1.554 39.976 38.460 -0.064 0.000 1.207 293 Y HN 0.520 nan 8.280 nan 0.000 0.452 294 F N 0.889 120.908 119.950 0.114 0.000 2.678 294 F HA 0.785 5.312 4.527 -0.000 0.000 0.308 294 F C -1.721 174.061 175.800 -0.030 0.000 1.118 294 F CA -1.345 56.674 58.000 0.032 0.000 0.959 294 F CB 1.779 40.770 39.000 -0.015 0.000 1.305 294 F HN 0.416 nan 8.300 nan 0.000 0.443 295 K N 3.328 123.657 120.400 -0.118 0.000 2.509 295 K HA 0.859 5.180 4.320 0.000 0.000 0.266 295 K C -2.194 174.334 176.600 -0.120 0.000 0.987 295 K CA -0.933 55.211 56.287 -0.239 0.000 0.868 295 K CB 2.767 35.113 32.500 -0.256 0.000 1.421 295 K HN 0.916 nan 8.250 nan 0.000 0.444 296 L N 0.565 121.715 121.223 -0.121 0.000 2.235 296 L HA 0.402 4.742 4.340 0.000 0.000 0.260 296 L C 0.782 177.662 176.870 0.015 0.000 1.025 296 L CA -1.130 53.674 54.840 -0.060 0.000 0.836 296 L CB 0.708 42.720 42.059 -0.078 0.000 1.395 296 L HN 0.741 nan 8.230 nan 0.000 0.443 297 Y N 0.506 120.818 120.300 0.020 0.000 2.224 297 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 297 Y C 1.633 177.549 175.900 0.027 0.000 1.146 297 Y CA 1.872 60.004 58.100 0.054 0.000 1.182 297 Y CB 0.218 38.782 38.460 0.174 0.000 0.983 297 Y HN 0.545 nan 8.280 nan 0.000 0.524 298 D N -0.709 119.785 120.400 0.157 0.000 2.349 298 D HA 0.013 4.653 4.640 0.000 0.000 0.214 298 D C -0.271 176.033 176.300 0.008 0.000 1.063 298 D CA 0.297 54.347 54.000 0.084 0.000 0.847 298 D CB 0.005 40.905 40.800 0.167 0.000 0.933 298 D HN 0.173 nan 8.370 nan 0.000 0.513 299 N N 0.501 119.183 118.700 -0.030 0.000 2.621 299 N HA -0.028 4.712 4.740 0.000 0.000 0.271 299 N C 0.277 175.725 175.510 -0.104 0.000 1.181 299 N CA -0.140 52.877 53.050 -0.054 0.000 0.805 299 N CB 1.562 40.030 38.487 -0.032 0.000 1.351 299 N HN -0.303 nan 8.380 nan 0.000 0.539 300 S N 1.955 117.591 115.700 -0.106 0.000 2.507 300 S HA 0.024 4.494 4.470 0.000 0.000 0.235 300 S C 0.815 175.355 174.600 -0.100 0.000 0.988 300 S CA 0.404 58.535 58.200 -0.115 0.000 0.944 300 S CB 0.026 63.165 63.200 -0.101 0.000 0.762 300 S HN 0.515 nan 8.310 nan 0.000 0.526 301 R N 1.252 121.694 120.500 -0.096 0.000 2.347 301 R HA 0.288 4.628 4.340 0.000 0.000 0.304 301 R C -0.703 175.513 176.300 -0.140 0.000 1.072 301 R CA -0.246 55.799 56.100 -0.091 0.000 0.980 301 R CB 0.273 30.527 30.300 -0.076 0.000 0.986 301 R HN 0.357 nan 8.270 nan 0.000 0.448 302 I N 2.797 123.310 120.570 -0.094 0.000 2.496 302 I HA 0.039 4.209 4.170 0.000 0.000 0.285 302 I C 0.441 176.446 176.117 -0.186 0.000 1.080 302 I CA 0.323 61.558 61.300 -0.108 0.000 1.404 302 I CB 1.567 39.607 38.000 0.066 0.000 1.403 302 I HN 0.528 nan 8.210 nan 0.000 0.539 303 S N 4.132 119.576 115.700 -0.427 0.000 2.651 303 S HA 0.829 5.299 4.470 0.000 0.000 0.291 303 S C -0.328 174.153 174.600 -0.198 0.000 1.141 303 S CA -0.642 57.332 58.200 -0.377 0.000 1.027 303 S CB 1.793 64.614 63.200 -0.633 0.000 1.043 303 S HN 0.725 nan 8.310 nan 0.000 0.530 304 A N 1.616 124.353 122.820 -0.138 0.000 2.422 304 A HA 0.753 5.073 4.320 0.000 0.000 0.302 304 A C -1.348 176.100 177.584 -0.226 0.000 1.041 304 A CA -0.550 51.352 52.037 -0.224 0.000 0.708 304 A CB 1.210 20.033 19.000 -0.296 0.000 1.257 304 A HN 0.574 nan 8.150 nan 0.000 0.414 305 V N 1.579 121.351 119.914 -0.237 0.000 2.487 305 V HA 0.618 4.738 4.120 0.000 0.000 0.298 305 V C 0.259 176.240 176.094 -0.188 0.000 1.028 305 V CA -0.455 61.658 62.300 -0.313 0.000 0.860 305 V CB 1.897 33.477 31.823 -0.405 0.000 0.991 305 V HN 0.960 nan 8.190 nan 0.000 0.427 306 S N 4.235 119.851 115.700 -0.141 0.000 2.422 306 S HA 0.342 4.812 4.470 0.000 0.000 0.308 306 S C 0.674 175.270 174.600 -0.006 0.000 1.097 306 S CA -0.580 57.580 58.200 -0.067 0.000 1.099 306 S CB 1.057 64.228 63.200 -0.048 0.000 0.976 306 S HN 0.673 nan 8.310 nan 0.000 0.471 307 L N 5.910 127.144 121.223 0.018 0.000 2.017 307 L HA 0.044 4.384 4.340 0.000 0.000 0.208 307 L C 1.848 178.742 176.870 0.040 0.000 1.073 307 L CA 2.023 56.888 54.840 0.041 0.000 0.745 307 L CB -0.501 41.595 42.059 0.061 0.000 0.894 307 L HN 0.717 nan 8.230 nan 0.000 0.432 308 M N -0.782 118.839 119.600 0.034 0.000 2.618 308 M HA 0.145 4.625 4.480 0.000 0.000 0.240 308 M C 2.091 178.410 176.300 0.032 0.000 1.123 308 M CA 0.898 56.218 55.300 0.034 0.000 1.060 308 M CB -1.593 31.026 32.600 0.032 0.000 1.535 308 M HN 0.412 nan 8.290 nan 0.000 0.507 309 A N 0.079 122.919 122.820 0.033 0.000 2.015 309 A HA -0.038 4.282 4.320 0.000 0.000 0.219 309 A C 1.231 178.843 177.584 0.046 0.000 1.163 309 A CA 1.001 53.061 52.037 0.037 0.000 0.646 309 A CB -0.058 18.965 19.000 0.038 0.000 0.806 309 A HN 0.334 nan 8.150 nan 0.000 0.448 310 E N -0.017 120.214 120.200 0.051 0.000 2.280 310 E HA 0.166 4.516 4.350 0.000 0.000 0.261 310 E C -0.670 175.947 176.600 0.028 0.000 1.088 310 E CA -0.782 55.646 56.400 0.047 0.000 0.915 310 E CB 0.332 30.066 29.700 0.057 0.000 1.141 310 E HN 0.319 nan 8.360 nan 0.000 0.433 311 N N 1.224 119.934 118.700 0.017 0.000 2.399 311 N HA 0.010 4.750 4.740 0.000 0.000 0.259 311 N C 0.488 176.002 175.510 0.006 0.000 1.160 311 N CA 0.113 53.171 53.050 0.012 0.000 0.946 311 N CB 0.109 38.600 38.487 0.008 0.000 1.156 311 N HN 0.390 nan 8.380 nan 0.000 0.489 312 L N 2.315 123.545 121.223 0.013 0.000 2.551 312 L HA 0.009 4.349 4.340 0.000 0.000 0.228 312 L C 0.439 177.314 176.870 0.009 0.000 1.153 312 L CA 0.616 55.461 54.840 0.010 0.000 0.851 312 L CB -0.322 41.756 42.059 0.031 0.000 0.959 312 L HN 0.595 nan 8.230 nan 0.000 0.451 313 N N -1.273 117.433 118.700 0.010 0.000 2.238 313 N HA 0.052 4.792 4.740 0.000 0.000 0.222 313 N C 0.251 175.766 175.510 0.008 0.000 1.133 313 N CA -0.164 52.892 53.050 0.010 0.000 0.854 313 N CB 0.572 39.065 38.487 0.010 0.000 1.041 313 N HN -0.007 nan 8.380 nan 0.000 0.510 314 S N 0.668 116.370 115.700 0.003 0.000 2.558 314 S HA -0.037 4.433 4.470 0.000 0.000 0.287 314 S C 1.320 175.934 174.600 0.023 0.000 1.321 314 S CA 0.116 58.318 58.200 0.003 0.000 1.048 314 S CB 0.698 63.890 63.200 -0.012 0.000 0.844 314 S HN 0.326 nan 8.310 nan 0.000 0.512 315 Q N 0.928 120.742 119.800 0.022 0.000 2.245 315 Q HA 0.046 4.386 4.340 0.000 0.000 0.201 315 Q C -0.184 175.873 176.000 0.095 0.000 0.955 315 Q CA 0.757 56.581 55.803 0.035 0.000 0.870 315 Q CB 0.232 28.973 28.738 0.004 0.000 0.945 315 Q HN 0.574 nan 8.270 nan 0.000 0.461 316 D N -0.171 120.270 120.400 0.068 0.000 2.342 316 D HA 0.207 4.847 4.640 0.000 0.000 0.243 316 D C -0.865 175.431 176.300 -0.007 0.000 1.019 316 D CA -0.627 53.420 54.000 0.079 0.000 0.864 316 D CB 1.717 42.528 40.800 0.018 0.000 1.315 316 D HN -0.083 nan 8.370 nan 0.000 0.468 317 L N 2.325 123.516 121.223 -0.053 0.000 2.584 317 L HA 0.096 4.437 4.340 0.000 0.000 0.272 317 L C 0.133 176.891 176.870 -0.187 0.000 1.195 317 L CA 0.538 55.239 54.840 -0.232 0.000 0.920 317 L CB -0.317 41.578 42.059 -0.272 0.000 1.173 317 L HN 0.231 nan 8.230 nan 0.000 0.489 318 I N 2.954 123.401 120.570 -0.204 0.000 2.440 318 I HA 0.379 4.549 4.170 0.000 0.000 0.294 318 I C 0.573 176.501 176.117 -0.314 0.000 0.995 318 I CA -0.114 61.039 61.300 -0.245 0.000 1.306 318 I CB 1.285 39.170 38.000 -0.191 0.000 1.407 318 I HN 0.464 nan 8.210 nan 0.000 0.501 319 T N 5.313 119.556 114.554 -0.519 0.000 2.933 319 T HA 0.633 4.983 4.350 0.000 0.000 0.305 319 T C -1.177 173.106 174.700 -0.695 0.000 1.092 319 T CA -0.436 61.408 62.100 -0.427 0.000 1.008 319 T CB 0.819 69.538 68.868 -0.249 0.000 1.102 319 T HN 0.196 nan 8.240 nan 0.000 0.469 320 F N 2.251 122.186 119.950 -0.026 0.000 2.518 320 F HA 0.479 5.006 4.527 0.001 0.000 0.323 320 F C 0.444 176.282 175.800 0.063 0.000 1.129 320 F CA -1.143 56.882 58.000 0.042 0.000 0.920 320 F CB 1.512 40.568 39.000 0.093 0.000 1.160 320 F HN 0.262 nan 8.300 nan 0.000 0.440 321 E N 1.594 121.935 120.200 0.235 0.000 2.313 321 E HA 0.099 4.449 4.350 0.000 0.000 0.272 321 E C -0.752 176.098 176.600 0.417 0.000 1.038 321 E CA -0.587 55.934 56.400 0.202 0.000 0.863 321 E CB 0.821 30.591 29.700 0.116 0.000 1.060 321 E HN 0.412 nan 8.360 nan 0.000 0.402 322 W N 1.342 122.709 121.300 0.111 0.000 2.231 322 W HA -0.005 4.655 4.660 0.000 0.000 0.341 322 W C 0.699 177.335 176.519 0.196 0.000 1.298 322 W CA -0.036 57.429 57.345 0.199 0.000 1.266 322 W CB -0.062 29.493 29.460 0.160 0.000 1.172 322 W HN 0.313 nan 8.180 nan 0.000 0.568 323 D N 2.528 123.176 120.400 0.414 0.000 2.485 323 D HA 0.164 4.804 4.640 0.000 0.000 0.229 323 D C 0.132 176.560 176.300 0.214 0.000 1.101 323 D CA -0.418 53.736 54.000 0.257 0.000 0.906 323 D CB 0.163 41.070 40.800 0.179 0.000 1.019 323 D HN 0.225 nan 8.370 nan 0.000 0.516 324 R N 3.021 123.662 120.500 0.235 0.000 4.464 324 R HA 0.115 4.455 4.340 0.000 0.000 0.229 324 R C 0.124 176.510 176.300 0.144 0.000 1.916 324 R CA -0.034 56.196 56.100 0.216 0.000 1.601 324 R CB 0.015 30.475 30.300 0.266 0.000 1.315 324 R HN 0.230 nan 8.270 nan 0.000 0.725 325 K N 0.064 120.527 120.400 0.105 0.000 2.513 325 K HA 0.115 4.435 4.320 0.000 0.000 0.251 325 K C -1.119 175.505 176.600 0.041 0.000 0.939 325 K CA -0.870 55.460 56.287 0.071 0.000 0.793 325 K CB 1.721 34.261 32.500 0.068 0.000 1.241 325 K HN -0.179 nan 8.250 nan 0.000 0.431 326 Q N 2.609 122.423 119.800 0.023 0.000 2.292 326 Q HA -0.059 4.281 4.340 0.000 0.000 0.290 326 Q C -0.686 175.312 176.000 -0.003 0.000 1.161 326 Q CA 0.779 56.580 55.803 -0.003 0.000 0.974 326 Q CB 0.260 28.990 28.738 -0.013 0.000 1.136 326 Q HN 0.489 nan 8.270 nan 0.000 0.398 327 D N 4.933 125.326 120.400 -0.012 0.000 2.608 327 D HA 0.089 4.729 4.640 0.000 0.000 0.224 327 D C -0.617 175.675 176.300 -0.014 0.000 1.123 327 D CA -0.106 53.888 54.000 -0.009 0.000 1.030 327 D CB -0.422 40.367 40.800 -0.017 0.000 1.093 327 D HN 0.548 nan 8.370 nan 0.000 0.497 328 I N 2.197 122.762 120.570 -0.008 0.000 2.416 328 I HA 0.067 4.238 4.170 0.000 0.000 0.288 328 I C 1.098 177.211 176.117 -0.006 0.000 1.051 328 I CA -0.306 60.989 61.300 -0.009 0.000 1.375 328 I CB 0.827 38.822 38.000 -0.007 0.000 1.407 328 I HN -0.101 nan 8.210 nan 0.000 0.516 329 K N 6.478 126.874 120.400 -0.007 0.000 2.312 329 K HA 0.206 4.526 4.320 0.000 0.000 0.287 329 K C -0.534 176.064 176.600 -0.003 0.000 1.062 329 K CA -0.409 55.875 56.287 -0.004 0.000 0.934 329 K CB 0.544 33.041 32.500 -0.006 0.000 1.027 329 K HN 0.519 nan 8.250 nan 0.000 0.478 330 Q N 4.337 124.137 119.800 -0.001 0.000 2.314 330 Q HA 0.120 4.460 4.340 0.000 0.000 0.257 330 Q C 0.685 176.685 176.000 -0.000 0.000 0.975 330 Q CA -0.161 55.642 55.803 -0.000 0.000 0.933 330 Q CB 1.016 29.755 28.738 0.002 0.000 1.195 330 Q HN 0.624 nan 8.270 nan 0.000 0.426 331 L N 1.719 122.941 121.223 -0.001 0.000 2.418 331 L HA -0.016 4.324 4.340 0.000 0.000 0.218 331 L C 0.361 177.230 176.870 -0.000 0.000 1.125 331 L CA 0.388 55.227 54.840 -0.001 0.000 0.835 331 L CB -0.386 41.672 42.059 -0.002 0.000 0.953 331 L HN 0.661 nan 8.230 nan 0.000 0.454 332 N N -1.700 117.000 118.700 -0.000 0.000 3.204 332 N HA 0.199 4.939 4.740 0.000 0.000 0.285 332 N C -0.795 174.716 175.510 0.001 0.000 1.536 332 N CA -0.947 52.103 53.050 0.001 0.000 0.832 332 N CB 0.386 38.873 38.487 0.000 0.000 1.645 332 N HN -0.072 nan 8.380 nan 0.000 0.586 333 Q N 0.000 119.801 119.800 0.002 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 333 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481