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 1wu2_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLVPYREALK LLLDDINEIE DTEKVPLREA VGRVLAEDIV TEFDIPPFDR DATA SEQUENCE AAVDGYAIRA EDTFQAREYN PIELTVIEEV PAGNVAKEEV TTGKAIKVLT DATA SEQUENCE GTRIPKGANA VIXQEXVKRE GDKIYVLRPV APGQNIAFTG EDVKKGEVVL DATA SEQUENCE RKGTILRPQD VAXLKALGIK KVPVKVKPKV GIIITGSELI EEPSEEGFKE DATA SEQUENCE GKIVETNSIX LQGLVEKFFG EPILYGVLPD DESIIKETLE KAKNECDIVL DATA SEQUENCE ITXXXXXXXX DYAHKFVNLL FHGTTIKPGR PFGYGEKVFI XSGYPVSVFA DATA SEQUENCE QFNLFVKHAL AKXVGAQNYE VKVKAILQDD IPSQLGRYEF IKIYYENGIA DATA SEQUENCE RVIKKKGSGI LSSLLASNAY LEIPEDSEGY RRGEEVWITL Y 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.623 176.600 0.038 0.000 0.988 6 K CA 0.000 56.305 56.287 0.030 0.000 0.838 6 K CB 0.000 32.516 32.500 0.027 0.000 1.064 7 L N 4.134 125.383 121.223 0.043 0.000 2.462 7 L HA 0.168 4.508 4.340 0.001 0.000 0.272 7 L C 0.822 177.725 176.870 0.055 0.000 1.166 7 L CA -0.592 54.283 54.840 0.058 0.000 0.880 7 L CB 0.770 42.870 42.059 0.069 0.000 1.142 7 L HN 0.366 nan 8.230 nan 0.000 0.473 8 V N 4.673 124.618 119.914 0.052 0.000 2.530 8 V HA 0.381 4.501 4.120 0.001 0.000 0.282 8 V C -2.117 173.984 176.094 0.012 0.000 1.048 8 V CA -1.763 60.543 62.300 0.010 0.000 0.997 8 V CB 0.994 32.791 31.823 -0.043 0.000 0.987 8 V HN 0.536 nan 8.190 nan 0.000 0.477 9 P HA 0.009 nan 4.420 nan 0.000 0.267 9 P C -0.012 177.286 177.300 -0.003 0.000 1.201 9 P CA 0.333 63.452 63.100 0.031 0.000 0.775 9 P CB 0.188 31.897 31.700 0.015 0.000 0.854 10 Y N 3.421 123.637 120.300 -0.140 0.000 2.128 10 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 10 Y C 2.029 177.767 175.900 -0.269 0.000 1.154 10 Y CA 1.819 59.749 58.100 -0.283 0.000 1.149 10 Y CB -0.269 37.736 38.460 -0.758 0.000 0.976 10 Y HN 0.169 nan 8.280 nan 0.000 0.505 11 R N 0.541 120.763 120.500 -0.464 0.000 2.115 11 R HA -0.151 4.189 4.340 0.001 0.000 0.230 11 R C 2.256 178.352 176.300 -0.340 0.000 1.111 11 R CA 1.487 57.291 56.100 -0.493 0.000 0.976 11 R CB -0.659 29.497 30.300 -0.240 0.000 0.870 11 R HN 0.601 nan 8.270 nan 0.000 0.445 12 E N 0.469 120.529 120.200 -0.234 0.000 2.106 12 E HA -0.092 4.258 4.350 0.001 0.000 0.192 12 E C 1.777 178.219 176.600 -0.264 0.000 0.984 12 E CA 0.973 57.258 56.400 -0.190 0.000 0.806 12 E CB 0.062 29.684 29.700 -0.130 0.000 0.750 12 E HN 0.270 nan 8.360 nan 0.000 0.458 13 A N 0.872 123.474 122.820 -0.363 0.000 1.930 13 A HA -0.120 4.200 4.320 0.001 0.000 0.217 13 A C 2.074 179.495 177.584 -0.271 0.000 1.175 13 A CA 0.948 52.599 52.037 -0.643 0.000 0.627 13 A CB -0.457 18.174 19.000 -0.615 0.000 0.815 13 A HN 0.369 nan 8.150 nan 0.000 0.443 14 L N -0.358 120.738 121.223 -0.211 0.000 2.156 14 L HA -0.026 4.314 4.340 0.001 0.000 0.208 14 L C 2.199 179.006 176.870 -0.106 0.000 1.095 14 L CA 2.120 56.879 54.840 -0.134 0.000 0.770 14 L CB -0.368 41.338 42.059 -0.587 0.000 0.914 14 L HN 0.352 nan 8.230 nan 0.000 0.439 15 K N -0.561 119.746 120.400 -0.155 0.000 2.062 15 K HA -0.107 4.213 4.320 0.001 0.000 0.205 15 K C 2.096 178.681 176.600 -0.025 0.000 1.051 15 K CA 1.422 57.654 56.287 -0.091 0.000 0.941 15 K CB -0.152 32.287 32.500 -0.102 0.000 0.719 15 K HN 0.372 nan 8.250 nan 0.000 0.440 16 L N 1.049 122.265 121.223 -0.011 0.000 2.046 16 L HA -0.204 4.136 4.340 0.001 0.000 0.208 16 L C 2.604 179.572 176.870 0.162 0.000 1.077 16 L CA 0.850 55.745 54.840 0.092 0.000 0.747 16 L CB -0.352 41.795 42.059 0.146 0.000 0.896 16 L HN 0.232 nan 8.230 nan 0.000 0.432 17 L N -0.476 120.848 121.223 0.168 0.000 1.994 17 L HA -0.220 4.120 4.340 0.001 0.000 0.208 17 L C 2.381 179.193 176.870 -0.096 0.000 1.071 17 L CA 1.495 56.305 54.840 -0.050 0.000 0.745 17 L CB -0.085 41.946 42.059 -0.045 0.000 0.892 17 L HN 0.145 nan 8.230 nan 0.000 0.431 18 L N -0.722 120.496 121.223 -0.010 0.000 2.156 18 L HA -0.147 4.193 4.340 0.001 0.000 0.208 18 L C 2.026 178.908 176.870 0.019 0.000 1.095 18 L CA 0.620 55.465 54.840 0.007 0.000 0.770 18 L CB -0.665 41.400 42.059 0.010 0.000 0.914 18 L HN 0.276 nan 8.230 nan 0.000 0.439 19 D N -0.048 120.366 120.400 0.024 0.000 2.218 19 D HA -0.206 4.434 4.640 0.001 0.000 0.204 19 D C 1.650 177.982 176.300 0.053 0.000 0.976 19 D CA 1.176 55.195 54.000 0.032 0.000 0.853 19 D CB -0.067 40.751 40.800 0.030 0.000 0.939 19 D HN 0.261 nan 8.370 nan 0.000 0.481 20 D N -0.744 119.703 120.400 0.079 0.000 2.277 20 D HA -0.041 4.599 4.640 0.001 0.000 0.208 20 D C 0.157 176.524 176.300 0.112 0.000 0.962 20 D CA 0.325 54.396 54.000 0.119 0.000 0.865 20 D CB 0.337 41.283 40.800 0.242 0.000 0.939 20 D HN 0.014 nan 8.370 nan 0.000 0.510 21 I N 1.744 122.364 120.570 0.083 0.000 2.331 21 I HA 0.221 4.391 4.170 0.001 0.000 0.292 21 I C 0.036 176.190 176.117 0.061 0.000 0.998 21 I CA -0.470 60.883 61.300 0.088 0.000 1.267 21 I CB 0.969 39.020 38.000 0.086 0.000 1.386 21 I HN -0.055 nan 8.210 nan 0.000 0.476 22 N N 4.545 123.281 118.700 0.060 0.000 2.443 22 N HA 0.199 4.940 4.740 0.001 0.000 0.293 22 N C -0.278 175.252 175.510 0.033 0.000 1.159 22 N CA -0.607 52.468 53.050 0.040 0.000 0.904 22 N CB 1.693 40.202 38.487 0.037 0.000 1.214 22 N HN 0.499 nan 8.380 nan 0.000 0.513 23 E N 1.220 121.432 120.200 0.020 0.000 2.351 23 E HA 0.074 4.424 4.350 0.001 0.000 0.266 23 E C -0.044 176.564 176.600 0.014 0.000 1.031 23 E CA -0.267 56.138 56.400 0.009 0.000 0.911 23 E CB 0.401 30.101 29.700 -0.001 0.000 0.986 23 E HN 0.380 nan 8.360 nan 0.000 0.446 24 I N 4.838 125.417 120.570 0.015 0.000 2.775 24 I HA -0.168 4.003 4.170 0.001 0.000 0.290 24 I C 1.208 177.331 176.117 0.010 0.000 1.203 24 I CA 0.662 61.973 61.300 0.018 0.000 1.433 24 I CB 0.602 38.616 38.000 0.023 0.000 1.354 24 I HN 0.733 nan 8.210 nan 0.000 0.579 25 E N 2.882 123.090 120.200 0.013 0.000 2.140 25 E HA -0.047 4.303 4.350 0.001 0.000 0.191 25 E C -0.197 176.408 176.600 0.008 0.000 0.973 25 E CA 0.320 56.725 56.400 0.009 0.000 0.829 25 E CB 0.089 29.795 29.700 0.010 0.000 0.781 25 E HN 0.593 nan 8.360 nan 0.000 0.466 26 D N 1.780 122.187 120.400 0.012 0.000 2.455 26 D HA 0.030 4.671 4.640 0.001 0.000 0.241 26 D C 0.153 176.460 176.300 0.011 0.000 1.138 26 D CA 0.603 54.610 54.000 0.013 0.000 0.877 26 D CB 0.904 41.714 40.800 0.017 0.000 1.187 26 D HN 0.080 nan 8.370 nan 0.000 0.451 27 T N -1.189 113.371 114.554 0.010 0.000 2.907 27 T HA 0.764 5.114 4.350 0.001 0.000 0.290 27 T C -0.692 174.015 174.700 0.012 0.000 1.066 27 T CA -0.999 61.107 62.100 0.009 0.000 1.012 27 T CB 2.252 71.124 68.868 0.006 0.000 1.184 27 T HN 0.511 nan 8.240 nan 0.000 0.522 28 E N 0.049 120.256 120.200 0.012 0.000 2.392 28 E HA 0.516 4.867 4.350 0.001 0.000 0.279 28 E C -1.708 174.900 176.600 0.014 0.000 0.964 28 E CA -1.216 55.192 56.400 0.014 0.000 0.777 28 E CB 1.597 31.307 29.700 0.016 0.000 1.249 28 E HN 0.440 nan 8.360 nan 0.000 0.449 29 K N 1.356 121.765 120.400 0.014 0.000 2.262 29 K HA 0.332 4.652 4.320 0.001 0.000 0.282 29 K C -0.499 176.110 176.600 0.016 0.000 1.066 29 K CA -0.454 55.843 56.287 0.015 0.000 0.901 29 K CB 1.548 34.057 32.500 0.015 0.000 1.089 29 K HN 0.446 nan 8.250 nan 0.000 0.476 30 V N 1.446 121.370 119.914 0.017 0.000 2.667 30 V HA 0.707 4.827 4.120 0.001 0.000 0.308 30 V C -2.463 173.642 176.094 0.018 0.000 1.048 30 V CA -2.799 59.512 62.300 0.018 0.000 0.928 30 V CB 1.482 33.317 31.823 0.020 0.000 1.004 30 V HN 0.588 nan 8.190 nan 0.000 0.444 31 P HA 0.197 nan 4.420 nan 0.000 0.272 31 P C 0.673 177.982 177.300 0.016 0.000 1.230 31 P CA -0.338 62.771 63.100 0.015 0.000 0.788 31 P CB 1.116 32.823 31.700 0.013 0.000 0.949 32 L N 1.742 122.974 121.223 0.015 0.000 2.081 32 L HA -0.172 4.168 4.340 0.001 0.000 0.212 32 L C 2.660 179.539 176.870 0.015 0.000 1.080 32 L CA 1.944 56.793 54.840 0.015 0.000 0.754 32 L CB -1.545 40.521 42.059 0.013 0.000 0.893 32 L HN 0.397 nan 8.230 nan 0.000 0.433 33 R N 0.238 120.746 120.500 0.012 0.000 2.152 33 R HA -0.107 4.233 4.340 0.001 0.000 0.232 33 R C 1.306 177.614 176.300 0.014 0.000 1.117 33 R CA 1.249 57.356 56.100 0.012 0.000 0.981 33 R CB -0.082 30.223 30.300 0.009 0.000 0.870 33 R HN 0.495 nan 8.270 nan 0.000 0.451 34 E N -1.591 118.619 120.200 0.016 0.000 2.569 34 E HA 0.204 4.554 4.350 0.001 0.000 0.205 34 E C 0.441 177.055 176.600 0.023 0.000 1.006 34 E CA 0.293 56.704 56.400 0.018 0.000 0.985 34 E CB 1.097 30.807 29.700 0.017 0.000 1.060 34 E HN 0.312 nan 8.360 nan 0.000 0.460 35 A N 0.731 123.566 122.820 0.024 0.000 2.095 35 A HA 0.099 4.419 4.320 0.001 0.000 0.212 35 A C 1.177 178.781 177.584 0.035 0.000 1.162 35 A CA 0.011 52.065 52.037 0.028 0.000 0.753 35 A CB 0.313 19.328 19.000 0.025 0.000 0.840 35 A HN 0.078 nan 8.150 nan 0.000 0.468 36 V N 0.464 120.398 119.914 0.033 0.000 2.585 36 V HA 0.422 4.542 4.120 0.001 0.000 0.296 36 V C 1.593 177.717 176.094 0.050 0.000 1.035 36 V CA 1.284 63.607 62.300 0.038 0.000 1.084 36 V CB 0.191 32.032 31.823 0.030 0.000 0.953 36 V HN 1.062 nan 8.190 nan 0.000 0.483 37 G N 4.176 113.018 108.800 0.070 0.000 2.195 37 G HA2 -0.186 3.774 3.960 0.001 0.000 0.246 37 G HA3 -0.186 3.774 3.960 0.001 0.000 0.246 37 G C 0.405 175.393 174.900 0.147 0.000 0.984 37 G CA -0.248 44.914 45.100 0.103 0.000 0.633 37 G HN 0.524 nan 8.290 nan 0.000 0.525 38 R N -0.088 120.471 120.500 0.099 0.000 2.543 38 R HA 0.596 4.936 4.340 0.001 0.000 0.268 38 R C 0.027 176.353 176.300 0.043 0.000 1.067 38 R CA -0.382 55.768 56.100 0.083 0.000 1.142 38 R CB 1.278 31.610 30.300 0.053 0.000 1.110 38 R HN 0.201 nan 8.270 nan 0.000 0.549 39 V N 3.496 123.405 119.914 -0.009 0.000 2.370 39 V HA 0.266 4.387 4.120 0.001 0.000 0.283 39 V C 0.681 176.747 176.094 -0.047 0.000 1.023 39 V CA -0.738 61.514 62.300 -0.079 0.000 0.857 39 V CB 1.420 33.109 31.823 -0.223 0.000 0.985 39 V HN 0.508 nan 8.190 nan 0.000 0.443 40 L N 3.791 124.995 121.223 -0.031 0.000 2.540 40 L HA 0.100 4.440 4.340 0.001 0.000 0.276 40 L C 1.681 178.536 176.870 -0.024 0.000 1.212 40 L CA 0.263 55.094 54.840 -0.016 0.000 0.893 40 L CB 0.856 42.912 42.059 -0.005 0.000 1.138 40 L HN 0.862 nan 8.230 nan 0.000 0.491 41 A N 3.830 126.642 122.820 -0.014 0.000 2.014 41 A HA -0.024 4.297 4.320 0.001 0.000 0.218 41 A C 0.670 178.248 177.584 -0.010 0.000 1.163 41 A CA 0.990 53.019 52.037 -0.014 0.000 0.652 41 A CB -0.106 18.891 19.000 -0.006 0.000 0.808 41 A HN 0.855 nan 8.150 nan 0.000 0.449 42 E N -1.268 118.929 120.200 -0.005 0.000 2.445 42 E HA 0.357 4.708 4.350 0.001 0.000 0.279 42 E C -1.902 174.699 176.600 0.001 0.000 1.018 42 E CA -1.122 55.277 56.400 -0.002 0.000 0.816 42 E CB 0.280 29.980 29.700 0.001 0.000 1.356 42 E HN -0.052 nan 8.360 nan 0.000 0.462 43 D N 0.779 121.181 120.400 0.002 0.000 2.472 43 D HA 0.141 4.781 4.640 0.001 0.000 0.237 43 D C -0.162 176.143 176.300 0.008 0.000 1.141 43 D CA 0.302 54.305 54.000 0.005 0.000 0.875 43 D CB 0.532 41.334 40.800 0.004 0.000 1.192 43 D HN 0.269 nan 8.370 nan 0.000 0.450 44 I N 2.702 123.280 120.570 0.013 0.000 2.330 44 I HA 0.159 4.329 4.170 0.001 0.000 0.289 44 I C -0.028 176.100 176.117 0.019 0.000 1.001 44 I CA -0.626 60.685 61.300 0.018 0.000 1.193 44 I CB 1.032 39.046 38.000 0.024 0.000 1.345 44 I HN -0.040 nan 8.210 nan 0.000 0.461 45 V N 5.201 125.124 119.914 0.015 0.000 2.398 45 V HA 0.280 4.400 4.120 0.001 0.000 0.286 45 V C 0.651 176.755 176.094 0.017 0.000 1.026 45 V CA -0.646 61.660 62.300 0.011 0.000 0.868 45 V CB 1.771 33.593 31.823 -0.002 0.000 0.982 45 V HN 0.811 nan 8.190 nan 0.000 0.443 46 T N 2.971 117.542 114.554 0.029 0.000 2.919 46 T HA 0.130 4.480 4.350 0.001 0.000 0.302 46 T C 0.779 175.464 174.700 -0.025 0.000 1.031 46 T CA -0.170 61.961 62.100 0.052 0.000 1.127 46 T CB 0.556 69.479 68.868 0.090 0.000 0.952 46 T HN 0.762 nan 8.240 nan 0.000 0.540 47 E N 3.228 123.352 120.200 -0.125 0.000 2.481 47 E HA 0.190 4.540 4.350 0.001 0.000 0.198 47 E C -0.717 175.506 176.600 -0.628 0.000 1.027 47 E CA 0.151 56.311 56.400 -0.399 0.000 0.900 47 E CB 0.240 29.605 29.700 -0.558 0.000 0.993 47 E HN 0.608 nan 8.360 nan 0.000 0.482 48 F N 0.658 120.618 119.950 0.016 0.000 2.551 48 F HA 0.313 4.841 4.527 0.000 0.000 0.316 48 F C 0.573 176.383 175.800 0.017 0.000 1.089 48 F CA -1.185 56.826 58.000 0.019 0.000 0.915 48 F CB 1.417 40.427 39.000 0.018 0.000 1.186 48 F HN -0.333 nan 8.300 nan 0.000 0.456 49 D N 3.257 123.775 120.400 0.196 0.000 2.351 49 D HA 0.380 5.020 4.640 0.001 0.000 0.251 49 D C -0.356 176.005 176.300 0.103 0.000 1.137 49 D CA 0.424 54.498 54.000 0.122 0.000 0.879 49 D CB 1.660 42.520 40.800 0.100 0.000 1.181 49 D HN 0.341 nan 8.370 nan 0.000 0.448 50 I N 4.271 124.876 120.570 0.058 0.000 2.439 50 I HA 0.192 4.363 4.170 0.001 0.000 0.285 50 I C -2.259 173.848 176.117 -0.018 0.000 1.021 50 I CA -2.048 59.255 61.300 0.006 0.000 1.091 50 I CB 2.495 40.500 38.000 0.009 0.000 1.242 50 I HN 0.013 nan 8.210 nan 0.000 0.439 51 P HA 0.185 nan 4.420 nan 0.000 0.274 51 P C -2.304 174.925 177.300 -0.120 0.000 1.246 51 P CA -1.456 61.550 63.100 -0.156 0.000 0.795 51 P CB 0.303 31.830 31.700 -0.289 0.000 1.006 52 P HA 0.022 nan 4.420 nan 0.000 0.229 52 P C -0.025 177.380 177.300 0.176 0.000 1.160 52 P CA 1.142 64.285 63.100 0.071 0.000 0.777 52 P CB -0.136 31.673 31.700 0.181 0.000 0.814 53 F N -2.744 117.233 119.950 0.046 0.000 2.685 53 F HA 0.589 5.117 4.527 0.001 0.000 0.315 53 F C -0.838 174.981 175.800 0.030 0.000 1.126 53 F CA -1.899 56.127 58.000 0.043 0.000 0.950 53 F CB 0.086 39.103 39.000 0.028 0.000 1.360 53 F HN -0.452 nan 8.300 nan 0.000 0.469 54 D N 2.352 122.905 120.400 0.255 0.000 2.417 54 D HA 0.239 4.880 4.640 0.001 0.000 0.250 54 D C -0.190 176.171 176.300 0.102 0.000 1.166 54 D CA 0.229 54.280 54.000 0.086 0.000 0.881 54 D CB 0.669 41.513 40.800 0.073 0.000 1.164 54 D HN 0.407 nan 8.370 nan 0.000 0.467 55 R N 0.872 121.329 120.500 -0.072 0.000 2.778 55 R HA 0.659 4.999 4.340 0.001 0.000 0.277 55 R C -0.506 175.743 176.300 -0.086 0.000 0.977 55 R CA -1.091 54.985 56.100 -0.041 0.000 0.950 55 R CB 1.901 32.116 30.300 -0.141 0.000 1.165 55 R HN 0.386 nan 8.270 nan 0.000 0.474 56 A N 1.094 123.889 122.820 -0.042 0.000 2.454 56 A HA 0.390 4.710 4.320 0.001 0.000 0.260 56 A C 0.940 178.485 177.584 -0.065 0.000 1.106 56 A CA 0.134 52.134 52.037 -0.061 0.000 0.780 56 A CB 0.501 19.476 19.000 -0.042 0.000 1.044 56 A HN 0.884 nan 8.150 nan 0.000 0.498 57 A N 2.552 125.328 122.820 -0.073 0.000 2.218 57 A HA 0.456 4.777 4.320 0.001 0.000 0.209 57 A C 0.669 178.227 177.584 -0.043 0.000 1.168 57 A CA 0.859 52.861 52.037 -0.059 0.000 0.804 57 A CB -0.125 18.840 19.000 -0.058 0.000 0.834 57 A HN 1.395 nan 8.150 nan 0.000 0.482 58 V N -0.195 119.692 119.914 -0.044 0.000 3.178 58 V HA 0.329 4.450 4.120 0.001 0.000 0.302 58 V C -1.940 174.121 176.094 -0.055 0.000 1.262 58 V CA -1.074 61.202 62.300 -0.040 0.000 1.030 58 V CB 2.219 34.025 31.823 -0.028 0.000 1.074 58 V HN 0.237 nan 8.190 nan 0.000 0.438 59 D N 3.533 123.896 120.400 -0.061 0.000 2.358 59 D HA 0.582 5.223 4.640 0.001 0.000 0.258 59 D C 0.390 176.611 176.300 -0.132 0.000 1.223 59 D CA 1.194 55.137 54.000 -0.096 0.000 0.886 59 D CB 1.232 41.981 40.800 -0.086 0.000 1.120 59 D HN 0.988 nan 8.370 nan 0.000 0.482 60 G N 0.892 109.570 108.800 -0.204 0.000 2.604 60 G HA2 0.391 4.352 3.960 0.001 0.000 0.242 60 G HA3 0.391 4.352 3.960 0.001 0.000 0.242 60 G C -1.792 172.829 174.900 -0.464 0.000 1.208 60 G CA -0.659 44.287 45.100 -0.256 0.000 0.912 60 G HN 0.294 nan 8.290 nan 0.000 0.502 61 Y N 0.676 120.970 120.300 -0.010 0.000 2.338 61 Y HA 0.642 5.192 4.550 0.000 0.000 0.333 61 Y C 0.539 176.429 175.900 -0.016 0.000 0.968 61 Y CA -0.541 57.550 58.100 -0.014 0.000 1.123 61 Y CB 2.245 40.694 38.460 -0.018 0.000 1.165 61 Y HN 0.701 nan 8.280 nan 0.000 0.452 62 A N 5.798 128.681 122.820 0.104 0.000 2.438 62 A HA 0.563 4.884 4.320 0.001 0.000 0.280 62 A C 0.021 177.640 177.584 0.059 0.000 1.160 62 A CA -0.087 51.984 52.037 0.057 0.000 0.821 62 A CB -0.920 18.096 19.000 0.027 0.000 1.101 62 A HN 0.797 nan 8.150 nan 0.000 0.515 63 I N -0.124 120.472 120.570 0.045 0.000 3.436 63 I HA 0.722 4.892 4.170 0.001 0.000 0.300 63 I C -0.290 175.828 176.117 0.003 0.000 1.131 63 I CA -1.537 59.774 61.300 0.019 0.000 1.001 63 I CB 1.345 39.354 38.000 0.014 0.000 1.305 63 I HN 0.322 nan 8.210 nan 0.000 0.494 64 R N 1.592 122.077 120.500 -0.026 0.000 2.265 64 R HA 0.448 4.788 4.340 0.001 0.000 0.319 64 R C 0.598 176.853 176.300 -0.076 0.000 1.006 64 R CA -0.136 55.934 56.100 -0.050 0.000 0.880 64 R CB 1.415 31.666 30.300 -0.081 0.000 1.077 64 R HN 0.930 nan 8.270 nan 0.000 0.454 65 A N 3.263 126.054 122.820 -0.049 0.000 1.940 65 A HA -0.210 4.111 4.320 0.001 0.000 0.219 65 A C 1.618 178.978 177.584 -0.372 0.000 1.176 65 A CA 1.453 53.476 52.037 -0.023 0.000 0.631 65 A CB -0.136 18.946 19.000 0.136 0.000 0.814 65 A HN 0.695 nan 8.150 nan 0.000 0.446 66 E N 0.523 120.370 120.200 -0.588 0.000 2.160 66 E HA -0.151 4.200 4.350 0.001 0.000 0.195 66 E C 1.192 177.343 176.600 -0.750 0.000 0.991 66 E CA 1.282 57.028 56.400 -1.090 0.000 0.810 66 E CB -0.237 29.150 29.700 -0.521 0.000 0.742 66 E HN 0.544 nan 8.360 nan 0.000 0.466 67 D N -0.872 119.309 120.400 -0.365 0.000 2.348 67 D HA -0.058 4.583 4.640 0.001 0.000 0.216 67 D C 1.126 177.356 176.300 -0.118 0.000 0.970 67 D CA 1.356 55.239 54.000 -0.195 0.000 0.889 67 D CB -0.019 40.707 40.800 -0.123 0.000 0.912 67 D HN 0.321 nan 8.370 nan 0.000 0.524 68 T N -3.190 111.306 114.554 -0.097 0.000 3.145 68 T HA 0.104 4.455 4.350 0.001 0.000 0.281 68 T C 1.258 176.096 174.700 0.229 0.000 1.003 68 T CA -0.425 61.710 62.100 0.058 0.000 0.901 68 T CB -0.358 68.553 68.868 0.072 0.000 1.112 68 T HN -0.202 nan 8.240 nan 0.000 0.535 69 F N 1.892 121.853 119.950 0.018 0.000 2.293 69 F HA 0.228 4.756 4.527 0.001 0.000 0.300 69 F C 1.676 177.489 175.800 0.021 0.000 1.086 69 F CA 0.499 58.511 58.000 0.020 0.000 1.375 69 F CB -0.577 38.434 39.000 0.018 0.000 1.045 69 F HN 0.284 nan 8.300 nan 0.000 0.516 70 Q N -0.037 119.886 119.800 0.206 0.000 2.286 70 Q HA 0.403 4.743 4.340 0.001 0.000 0.281 70 Q C -0.229 175.830 176.000 0.097 0.000 0.897 70 Q CA -0.146 55.732 55.803 0.124 0.000 1.023 70 Q CB 0.252 29.048 28.738 0.097 0.000 1.151 70 Q HN 0.134 nan 8.270 nan 0.000 0.445 71 A N 0.430 123.313 122.820 0.104 0.000 2.292 71 A HA 0.810 5.130 4.320 0.001 0.000 0.319 71 A C -0.148 177.482 177.584 0.076 0.000 1.206 71 A CA -0.396 51.691 52.037 0.084 0.000 0.835 71 A CB 0.749 19.799 19.000 0.083 0.000 1.164 71 A HN 0.343 nan 8.150 nan 0.000 0.505 72 R N 0.381 120.924 120.500 0.071 0.000 2.947 72 R HA 0.345 4.686 4.340 0.001 0.000 0.253 72 R C 0.400 176.731 176.300 0.052 0.000 1.208 72 R CA -0.726 55.418 56.100 0.074 0.000 1.012 72 R CB 0.629 30.988 30.300 0.098 0.000 1.267 72 R HN 0.709 nan 8.270 nan 0.000 0.473 73 E N 0.312 120.544 120.200 0.053 0.000 2.106 73 E HA -0.130 4.221 4.350 0.001 0.000 0.192 73 E C 0.129 176.586 176.600 -0.238 0.000 0.984 73 E CA 1.768 58.120 56.400 -0.080 0.000 0.806 73 E CB 0.096 29.759 29.700 -0.061 0.000 0.750 73 E HN 0.517 nan 8.360 nan 0.000 0.458 74 Y N -0.496 119.812 120.300 0.014 0.000 2.708 74 Y HA 0.371 4.922 4.550 0.000 0.000 0.287 74 Y C -0.081 175.829 175.900 0.017 0.000 1.145 74 Y CA -0.363 57.743 58.100 0.010 0.000 1.249 74 Y CB 0.220 38.684 38.460 0.006 0.000 1.152 74 Y HN -0.061 nan 8.280 nan 0.000 0.532 75 N N 0.943 119.707 118.700 0.107 0.000 2.732 75 N HA 0.241 4.982 4.740 0.001 0.000 0.235 75 N C -3.388 172.165 175.510 0.071 0.000 1.466 75 N CA -1.760 51.342 53.050 0.087 0.000 0.751 75 N CB 0.977 39.517 38.487 0.088 0.000 1.317 75 N HN -0.220 nan 8.380 nan 0.000 0.525 76 P HA 0.232 nan 4.420 nan 0.000 0.276 76 P C -0.255 177.127 177.300 0.136 0.000 1.264 76 P CA -0.278 62.889 63.100 0.112 0.000 0.769 76 P CB 0.438 32.218 31.700 0.133 0.000 0.840 77 I N 2.765 123.386 120.570 0.085 0.000 2.471 77 I HA 0.057 4.227 4.170 0.001 0.000 0.286 77 I C 1.126 177.222 176.117 -0.034 0.000 1.079 77 I CA 0.201 61.519 61.300 0.031 0.000 1.398 77 I CB 0.037 38.042 38.000 0.008 0.000 1.403 77 I HN 0.336 nan 8.210 nan 0.000 0.530 78 E N 6.884 127.028 120.200 -0.093 0.000 2.227 78 E HA 0.547 4.897 4.350 0.001 0.000 0.282 78 E C -1.290 175.159 176.600 -0.252 0.000 1.015 78 E CA -0.523 55.689 56.400 -0.313 0.000 0.823 78 E CB 0.848 30.399 29.700 -0.248 0.000 1.081 78 E HN 0.465 nan 8.360 nan 0.000 0.396 79 L N 2.212 123.240 121.223 -0.325 0.000 2.301 79 L HA 0.521 4.862 4.340 0.001 0.000 0.264 79 L C -0.309 176.415 176.870 -0.242 0.000 1.016 79 L CA -0.977 53.726 54.840 -0.229 0.000 0.821 79 L CB 2.346 44.288 42.059 -0.196 0.000 1.346 79 L HN 0.473 nan 8.230 nan 0.000 0.429 80 T N 0.638 115.094 114.554 -0.162 0.000 2.792 80 T HA 0.395 4.745 4.350 0.001 0.000 0.280 80 T C -0.306 174.335 174.700 -0.099 0.000 0.990 80 T CA -0.464 61.558 62.100 -0.130 0.000 0.960 80 T CB 1.822 70.638 68.868 -0.087 0.000 0.939 80 T HN 0.191 nan 8.240 nan 0.000 0.439 81 V N 5.692 125.550 119.914 -0.092 0.000 2.356 81 V HA 0.158 4.278 4.120 0.001 0.000 0.258 81 V C 1.649 177.741 176.094 -0.003 0.000 1.065 81 V CA -0.243 62.039 62.300 -0.030 0.000 0.935 81 V CB -0.301 31.519 31.823 -0.004 0.000 1.061 81 V HN 0.905 nan 8.190 nan 0.000 0.484 82 I N 1.041 121.614 120.570 0.004 0.000 3.030 82 I HA 0.376 4.546 4.170 0.001 0.000 0.270 82 I C 0.651 176.777 176.117 0.014 0.000 1.211 82 I CA 0.760 62.062 61.300 0.004 0.000 1.479 82 I CB 0.392 38.390 38.000 -0.003 0.000 1.105 82 I HN 0.652 nan 8.210 nan 0.000 0.447 83 E N 1.249 121.467 120.200 0.029 0.000 2.392 83 E HA 0.379 4.730 4.350 0.001 0.000 0.279 83 E C -1.433 175.191 176.600 0.041 0.000 0.964 83 E CA -0.614 55.802 56.400 0.027 0.000 0.777 83 E CB 2.090 31.799 29.700 0.014 0.000 1.249 83 E HN 0.261 nan 8.360 nan 0.000 0.449 84 E N 2.139 122.353 120.200 0.025 0.000 2.220 84 E HA 0.283 4.633 4.350 0.001 0.000 0.256 84 E C -1.018 175.579 176.600 -0.005 0.000 0.881 84 E CA -0.729 55.678 56.400 0.012 0.000 0.766 84 E CB 2.239 31.949 29.700 0.017 0.000 1.187 84 E HN 0.177 nan 8.360 nan 0.000 0.419 85 V N 4.853 124.757 119.914 -0.016 0.000 2.427 85 V HA 0.137 4.257 4.120 0.001 0.000 0.268 85 V C -1.813 174.267 176.094 -0.022 0.000 1.046 85 V CA -1.360 60.929 62.300 -0.019 0.000 0.970 85 V CB 0.016 31.826 31.823 -0.022 0.000 1.001 85 V HN 0.548 nan 8.190 nan 0.000 0.476 86 P HA 0.216 nan 4.420 nan 0.000 0.272 86 P C -0.252 177.038 177.300 -0.016 0.000 1.254 86 P CA -0.327 62.764 63.100 -0.016 0.000 0.795 86 P CB 0.442 32.135 31.700 -0.012 0.000 1.022 87 A N 0.721 123.533 122.820 -0.014 0.000 2.520 87 A HA 0.425 4.746 4.320 0.001 0.000 0.245 87 A C 1.404 178.985 177.584 -0.005 0.000 1.072 87 A CA 0.548 52.579 52.037 -0.010 0.000 0.761 87 A CB -1.521 17.474 19.000 -0.009 0.000 1.004 87 A HN 0.890 nan 8.150 nan 0.000 0.499 88 G N 2.159 110.960 108.800 0.002 0.000 2.153 88 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 88 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 88 G C 0.156 175.053 174.900 -0.006 0.000 0.994 88 G CA 0.575 45.679 45.100 0.007 0.000 0.698 88 G HN 0.901 nan 8.290 nan 0.000 0.521 89 N N -1.505 117.187 118.700 -0.014 0.000 2.563 89 N HA 0.667 5.407 4.740 0.001 0.000 0.288 89 N C -0.394 175.091 175.510 -0.040 0.000 1.246 89 N CA -0.507 52.527 53.050 -0.026 0.000 0.946 89 N CB 1.973 40.447 38.487 -0.022 0.000 1.213 89 N HN 0.020 nan 8.380 nan 0.000 0.578 90 V N 0.624 120.507 119.914 -0.051 0.000 2.715 90 V HA 0.470 4.591 4.120 0.001 0.000 0.310 90 V C -0.118 175.950 176.094 -0.043 0.000 1.054 90 V CA -0.939 61.322 62.300 -0.065 0.000 0.928 90 V CB 1.541 33.306 31.823 -0.095 0.000 1.007 90 V HN 0.783 nan 8.190 nan 0.000 0.437 91 A N 3.160 125.957 122.820 -0.038 0.000 2.492 91 A HA 0.332 4.653 4.320 0.001 0.000 0.254 91 A C 1.145 178.715 177.584 -0.024 0.000 1.091 91 A CA -0.174 51.849 52.037 -0.024 0.000 0.768 91 A CB 0.138 19.128 19.000 -0.016 0.000 1.028 91 A HN 0.811 nan 8.150 nan 0.000 0.498 92 K N 1.795 122.185 120.400 -0.018 0.000 2.167 92 K HA 0.013 4.333 4.320 0.001 0.000 0.203 92 K C 0.372 176.964 176.600 -0.012 0.000 1.052 92 K CA 0.952 57.229 56.287 -0.016 0.000 0.956 92 K CB -0.069 32.423 32.500 -0.013 0.000 0.735 92 K HN 0.795 nan 8.250 nan 0.000 0.451 93 E N 0.806 121.001 120.200 -0.009 0.000 2.250 93 E HA 0.172 4.522 4.350 0.001 0.000 0.269 93 E C -0.551 176.046 176.600 -0.005 0.000 1.018 93 E CA -0.250 56.147 56.400 -0.006 0.000 0.873 93 E CB 1.245 30.942 29.700 -0.003 0.000 1.134 93 E HN 0.020 nan 8.360 nan 0.000 0.403 94 E N 0.093 120.291 120.200 -0.005 0.000 2.254 94 E HA 0.417 4.767 4.350 0.001 0.000 0.261 94 E C -0.901 175.697 176.600 -0.003 0.000 1.051 94 E CA -0.857 55.541 56.400 -0.004 0.000 0.902 94 E CB 1.523 31.221 29.700 -0.004 0.000 1.168 94 E HN 0.105 nan 8.360 nan 0.000 0.423 95 V N 1.974 121.887 119.914 -0.002 0.000 2.357 95 V HA 0.242 4.363 4.120 0.001 0.000 0.284 95 V C 0.204 176.292 176.094 -0.010 0.000 1.018 95 V CA -0.410 61.887 62.300 -0.004 0.000 0.841 95 V CB 1.034 32.858 31.823 0.001 0.000 0.991 95 V HN 0.808 nan 8.190 nan 0.000 0.437 96 T N 0.919 115.463 114.554 -0.016 0.000 2.844 96 T HA 0.411 4.761 4.350 0.001 0.000 0.274 96 T C 0.205 174.887 174.700 -0.031 0.000 0.991 96 T CA -0.729 61.358 62.100 -0.021 0.000 0.983 96 T CB 1.088 69.944 68.868 -0.019 0.000 1.310 96 T HN 0.438 nan 8.240 nan 0.000 0.596 97 T N 1.224 115.757 114.554 -0.035 0.000 2.902 97 T HA 0.431 4.781 4.350 0.001 0.000 0.301 97 T C 1.433 176.105 174.700 -0.048 0.000 1.012 97 T CA 0.941 63.014 62.100 -0.046 0.000 1.151 97 T CB -0.155 68.688 68.868 -0.043 0.000 0.946 97 T HN 1.444 nan 8.240 nan 0.000 0.542 98 G N 2.348 111.113 108.800 -0.058 0.000 2.143 98 G HA2 -0.203 3.757 3.960 0.001 0.000 0.248 98 G HA3 -0.203 3.757 3.960 0.001 0.000 0.248 98 G C 0.097 174.953 174.900 -0.072 0.000 0.991 98 G CA -0.047 45.013 45.100 -0.067 0.000 0.689 98 G HN 0.587 nan 8.290 nan 0.000 0.522 99 K N -0.521 119.843 120.400 -0.060 0.000 2.346 99 K HA 0.955 5.275 4.320 0.001 0.000 0.238 99 K C -0.132 176.441 176.600 -0.044 0.000 1.039 99 K CA -0.104 56.152 56.287 -0.052 0.000 0.861 99 K CB 2.298 34.778 32.500 -0.033 0.000 1.278 99 K HN 1.139 nan 8.250 nan 0.000 0.460 100 A N 0.873 123.678 122.820 -0.025 0.000 2.594 100 A HA 0.656 4.976 4.320 0.001 0.000 0.296 100 A C -1.515 176.114 177.584 0.076 0.000 1.061 100 A CA -0.705 51.343 52.037 0.019 0.000 0.689 100 A CB 0.974 19.956 19.000 -0.030 0.000 1.280 100 A HN 0.565 nan 8.150 nan 0.000 0.406 101 I N 1.793 122.438 120.570 0.124 0.000 2.468 101 I HA 0.284 4.454 4.170 0.001 0.000 0.284 101 I C 0.101 176.289 176.117 0.119 0.000 1.038 101 I CA -0.544 60.822 61.300 0.110 0.000 1.083 101 I CB 1.915 39.942 38.000 0.045 0.000 1.223 101 I HN 0.755 nan 8.210 nan 0.000 0.443 102 K N 6.241 126.722 120.400 0.136 0.000 2.453 102 K HA 0.234 4.555 4.320 0.001 0.000 0.280 102 K C -0.470 176.052 176.600 -0.130 0.000 1.045 102 K CA 0.085 56.281 56.287 -0.152 0.000 1.059 102 K CB 0.487 32.899 32.500 -0.148 0.000 0.901 102 K HN 0.503 nan 8.250 nan 0.000 0.475 103 V N 1.801 121.607 119.914 -0.180 0.000 3.126 103 V HA 0.606 4.726 4.120 0.001 0.000 0.314 103 V C -0.531 175.489 176.094 -0.123 0.000 1.138 103 V CA -1.239 60.996 62.300 -0.108 0.000 1.034 103 V CB 1.502 33.287 31.823 -0.063 0.000 1.075 103 V HN 0.634 nan 8.190 nan 0.000 0.442 104 L N 0.103 121.282 121.223 -0.075 0.000 2.331 104 L HA 0.590 4.931 4.340 0.001 0.000 0.268 104 L C 0.537 177.382 176.870 -0.043 0.000 1.015 104 L CA -0.627 54.175 54.840 -0.063 0.000 0.807 104 L CB 1.956 43.988 42.059 -0.045 0.000 1.293 104 L HN 0.777 nan 8.230 nan 0.000 0.451 105 T N 0.747 115.278 114.554 -0.039 0.000 2.902 105 T HA 0.297 4.647 4.350 0.001 0.000 0.301 105 T C 0.911 175.603 174.700 -0.013 0.000 1.012 105 T CA 1.005 63.087 62.100 -0.030 0.000 1.151 105 T CB 0.753 69.602 68.868 -0.032 0.000 0.946 105 T HN 0.994 nan 8.240 nan 0.000 0.542 106 G N 3.162 111.958 108.800 -0.006 0.000 2.258 106 G HA2 -0.264 3.697 3.960 0.001 0.000 0.233 106 G HA3 -0.264 3.697 3.960 0.001 0.000 0.233 106 G C 0.411 175.379 174.900 0.112 0.000 1.006 106 G CA -0.042 45.072 45.100 0.024 0.000 0.620 106 G HN 0.833 nan 8.290 nan 0.000 0.511 107 T N 2.477 117.078 114.554 0.078 0.000 2.916 107 T HA 0.398 4.748 4.350 0.001 0.000 0.303 107 T C 0.700 175.490 174.700 0.150 0.000 1.025 107 T CA -0.009 62.147 62.100 0.093 0.000 1.142 107 T CB 1.292 70.173 68.868 0.022 0.000 0.947 107 T HN 0.514 nan 8.240 nan 0.000 0.544 108 R N 2.848 123.442 120.500 0.157 0.000 2.522 108 R HA 0.041 4.382 4.340 0.001 0.000 0.284 108 R C 0.087 176.423 176.300 0.060 0.000 1.032 108 R CA -0.597 55.592 56.100 0.147 0.000 1.049 108 R CB 0.142 30.334 30.300 -0.181 0.000 0.956 108 R HN 0.457 nan 8.270 nan 0.000 0.422 109 I N 7.390 128.004 120.570 0.072 0.000 2.662 109 I HA 0.033 4.203 4.170 0.001 0.000 0.285 109 I C -1.711 174.417 176.117 0.017 0.000 1.161 109 I CA -2.170 59.145 61.300 0.024 0.000 1.415 109 I CB 0.056 38.059 38.000 0.005 0.000 1.385 109 I HN 0.480 nan 8.210 nan 0.000 0.552 110 P HA 0.027 nan 4.420 nan 0.000 0.268 110 P C 0.009 177.314 177.300 0.009 0.000 1.208 110 P CA -0.330 62.771 63.100 0.001 0.000 0.777 110 P CB 0.529 32.230 31.700 0.002 0.000 0.875 111 K N 1.319 121.722 120.400 0.004 0.000 2.524 111 K HA 0.132 4.452 4.320 0.001 0.000 0.279 111 K C 1.349 177.955 176.600 0.010 0.000 0.993 111 K CA 1.425 57.718 56.287 0.010 0.000 1.030 111 K CB -0.523 31.979 32.500 0.003 0.000 0.891 111 K HN 0.767 nan 8.250 nan 0.000 0.488 112 G N 1.896 110.705 108.800 0.016 0.000 2.358 112 G HA2 -0.287 3.674 3.960 0.001 0.000 0.224 112 G HA3 -0.287 3.674 3.960 0.001 0.000 0.224 112 G C 0.004 174.913 174.900 0.015 0.000 1.073 112 G CA -0.026 45.080 45.100 0.011 0.000 0.635 112 G HN 0.913 nan 8.290 nan 0.000 0.509 113 A N 0.903 123.734 122.820 0.019 0.000 2.354 113 A HA 0.617 4.937 4.320 0.001 0.000 0.269 113 A C 0.875 178.483 177.584 0.041 0.000 1.109 113 A CA 0.787 52.837 52.037 0.023 0.000 0.800 113 A CB 0.346 19.357 19.000 0.019 0.000 1.045 113 A HN 1.192 nan 8.150 nan 0.000 0.489 114 N N 0.274 119.003 118.700 0.048 0.000 2.194 114 N HA 0.448 5.189 4.740 0.001 0.000 0.231 114 N C -0.425 175.135 175.510 0.083 0.000 1.247 114 N CA 0.562 53.666 53.050 0.090 0.000 0.884 114 N CB 0.632 39.184 38.487 0.110 0.000 1.146 114 N HN 0.857 nan 8.380 nan 0.000 0.516 115 A N -0.522 122.323 122.820 0.042 0.000 2.610 115 A HA 0.727 5.047 4.320 0.001 0.000 0.291 115 A C -1.839 175.756 177.584 0.019 0.000 1.086 115 A CA -0.576 51.482 52.037 0.034 0.000 0.677 115 A CB 1.453 20.492 19.000 0.065 0.000 1.278 115 A HN -0.019 nan 8.150 nan 0.000 0.414 116 V N 1.274 121.197 119.914 0.013 0.000 2.686 116 V HA 0.567 4.688 4.120 0.001 0.000 0.306 116 V C -0.429 175.688 176.094 0.039 0.000 1.065 116 V CA -0.261 62.051 62.300 0.020 0.000 0.894 116 V CB 1.489 33.303 31.823 -0.015 0.000 1.004 116 V HN 0.967 nan 8.190 nan 0.000 0.424 123 K N 2.107 122.564 120.400 0.094 0.000 2.248 123 K HA 0.565 4.885 4.320 0.001 0.000 0.281 123 K C -0.123 176.551 176.600 0.124 0.000 1.054 123 K CA -0.400 55.945 56.287 0.096 0.000 0.903 123 K CB 0.963 33.502 32.500 0.065 0.000 1.077 123 K HN 0.695 nan 8.250 nan 0.000 0.474 124 R N 3.630 124.181 120.500 0.085 0.000 2.391 124 R HA 0.088 4.429 4.340 0.001 0.000 0.310 124 R C -0.843 175.503 176.300 0.076 0.000 1.174 124 R CA -0.080 56.060 56.100 0.067 0.000 1.118 124 R CB 0.270 30.622 30.300 0.086 0.000 1.134 124 R HN 0.711 nan 8.270 nan 0.000 0.524 125 E N 2.097 122.367 120.200 0.116 0.000 2.079 125 E HA 0.282 4.632 4.350 0.001 0.000 0.252 125 E C 0.380 177.028 176.600 0.079 0.000 0.992 125 E CA 0.042 56.506 56.400 0.108 0.000 0.829 125 E CB 0.351 30.148 29.700 0.163 0.000 1.158 125 E HN 0.819 nan 8.360 nan 0.000 0.435 126 G N 4.882 113.710 108.800 0.047 0.000 2.609 126 G HA2 -0.321 3.639 3.960 0.001 0.000 0.288 126 G HA3 -0.321 3.639 3.960 0.001 0.000 0.288 126 G C 0.499 175.409 174.900 0.015 0.000 1.211 126 G CA 0.307 45.425 45.100 0.030 0.000 0.963 126 G HN 0.593 nan 8.290 nan 0.000 0.541 127 D N 1.879 122.278 120.400 -0.002 0.000 2.402 127 D HA 0.263 4.903 4.640 0.001 0.000 0.216 127 D C 0.514 176.767 176.300 -0.078 0.000 1.128 127 D CA 0.373 54.358 54.000 -0.025 0.000 0.833 127 D CB 0.294 41.084 40.800 -0.017 0.000 0.971 127 D HN 0.321 nan 8.370 nan 0.000 0.503 128 K N 0.789 121.132 120.400 -0.095 0.000 2.203 128 K HA 0.559 4.879 4.320 0.001 0.000 0.251 128 K C 0.360 176.784 176.600 -0.293 0.000 0.944 128 K CA -0.782 55.370 56.287 -0.226 0.000 0.829 128 K CB 2.511 34.868 32.500 -0.238 0.000 1.125 128 K HN 0.012 nan 8.250 nan 0.000 0.430 129 I N -1.834 118.451 120.570 -0.476 0.000 2.846 129 I HA 0.554 4.724 4.170 0.001 0.000 0.307 129 I C -1.169 174.594 176.117 -0.590 0.000 1.053 129 I CA -1.198 59.842 61.300 -0.433 0.000 1.050 129 I CB 1.450 39.112 38.000 -0.563 0.000 1.239 129 I HN 0.338 nan 8.210 nan 0.000 0.439 130 Y N 3.437 123.669 120.300 -0.115 0.000 2.338 130 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 130 Y C -0.379 175.487 175.900 -0.055 0.000 0.968 130 Y CA -0.937 57.118 58.100 -0.074 0.000 1.123 130 Y CB 2.194 40.618 38.460 -0.060 0.000 1.165 130 Y HN 0.480 nan 8.280 nan 0.000 0.452 131 V N 6.015 125.970 119.914 0.068 0.000 2.398 131 V HA 0.363 4.483 4.120 0.001 0.000 0.286 131 V C -0.277 175.854 176.094 0.062 0.000 1.026 131 V CA -0.362 61.968 62.300 0.049 0.000 0.868 131 V CB 1.076 32.912 31.823 0.022 0.000 0.982 131 V HN 0.910 nan 8.190 nan 0.000 0.443 132 L N 5.299 126.552 121.223 0.050 0.000 2.616 132 L HA 0.485 4.826 4.340 0.001 0.000 0.229 132 L C 0.824 177.719 176.870 0.040 0.000 1.110 132 L CA 0.047 54.907 54.840 0.034 0.000 0.884 132 L CB 0.003 42.066 42.059 0.006 0.000 1.115 132 L HN 0.519 nan 8.230 nan 0.000 0.481 133 R N -0.691 119.839 120.500 0.050 0.000 2.740 133 R HA 0.458 4.799 4.340 0.001 0.000 0.273 133 R C -2.760 173.587 176.300 0.077 0.000 0.998 133 R CA -1.765 54.369 56.100 0.057 0.000 0.900 133 R CB 1.451 31.779 30.300 0.046 0.000 1.223 133 R HN -0.332 nan 8.270 nan 0.000 0.466 134 P HA 0.069 nan 4.420 nan 0.000 0.267 134 P C -0.890 176.490 177.300 0.133 0.000 1.205 134 P CA -0.226 62.958 63.100 0.140 0.000 0.765 134 P CB 0.629 32.394 31.700 0.108 0.000 0.828 135 V N 3.259 123.282 119.914 0.182 0.000 2.427 135 V HA 0.507 4.628 4.120 0.001 0.000 0.286 135 V C 0.634 176.861 176.094 0.221 0.000 1.034 135 V CA -0.780 61.612 62.300 0.154 0.000 0.893 135 V CB 1.080 32.974 31.823 0.118 0.000 0.982 135 V HN 0.652 nan 8.190 nan 0.000 0.452 136 A N 7.368 130.281 122.820 0.157 0.000 2.371 136 A HA 0.635 4.956 4.320 0.001 0.000 0.257 136 A C -2.436 175.261 177.584 0.188 0.000 1.089 136 A CA -1.378 50.758 52.037 0.164 0.000 0.794 136 A CB -0.063 18.995 19.000 0.097 0.000 1.029 136 A HN 0.674 nan 8.150 nan 0.000 0.488 137 P HA 0.279 nan 4.420 nan 0.000 0.267 137 P C 0.859 178.288 177.300 0.216 0.000 1.209 137 P CA 1.771 64.992 63.100 0.200 0.000 0.763 137 P CB 0.635 32.454 31.700 0.199 0.000 0.816 138 G N 1.912 110.863 108.800 0.253 0.000 2.141 138 G HA2 -0.269 3.691 3.960 0.001 0.000 0.242 138 G HA3 -0.269 3.691 3.960 0.001 0.000 0.242 138 G C 0.164 175.159 174.900 0.159 0.000 0.982 138 G CA -0.245 45.071 45.100 0.359 0.000 0.662 138 G HN 0.647 nan 8.290 nan 0.000 0.527 139 Q N 0.535 120.396 119.800 0.102 0.000 2.311 139 Q HA 0.414 4.754 4.340 0.001 0.000 0.272 139 Q C 0.917 176.920 176.000 0.003 0.000 1.012 139 Q CA 0.219 56.058 55.803 0.060 0.000 0.891 139 Q CB 0.089 28.868 28.738 0.069 0.000 1.201 139 Q HN 0.328 nan 8.270 nan 0.000 0.391 140 N N 2.848 121.542 118.700 -0.010 0.000 2.735 140 N HA -0.211 4.529 4.740 0.001 0.000 0.248 140 N C -1.410 174.034 175.510 -0.111 0.000 1.083 140 N CA 1.147 54.172 53.050 -0.042 0.000 0.703 140 N CB -1.192 37.281 38.487 -0.024 0.000 1.005 140 N HN 0.564 nan 8.380 nan 0.000 0.550 141 I N 0.142 120.593 120.570 -0.198 0.000 2.410 141 I HA 0.374 4.545 4.170 0.001 0.000 0.286 141 I C 0.461 176.336 176.117 -0.404 0.000 1.009 141 I CA -0.810 60.244 61.300 -0.409 0.000 1.111 141 I CB 1.738 39.258 38.000 -0.799 0.000 1.262 141 I HN 0.120 nan 8.210 nan 0.000 0.443 142 A N 7.417 130.082 122.820 -0.259 0.000 2.544 142 A HA 0.408 4.728 4.320 0.001 0.000 0.301 142 A C -0.267 177.218 177.584 -0.164 0.000 1.368 142 A CA -0.036 51.909 52.037 -0.152 0.000 1.045 142 A CB -0.635 18.298 19.000 -0.112 0.000 1.129 142 A HN 0.514 nan 8.150 nan 0.000 0.540 143 F N 0.972 120.917 119.950 -0.008 0.000 2.485 143 F HA 0.141 4.669 4.527 0.001 0.000 0.327 143 F C 1.634 177.427 175.800 -0.011 0.000 1.203 143 F CA 0.660 58.662 58.000 0.003 0.000 1.295 143 F CB 0.532 39.540 39.000 0.013 0.000 1.191 143 F HN 0.430 nan 8.300 nan 0.000 0.588 144 T N 1.911 116.615 114.554 0.250 0.000 2.829 144 T HA 0.346 4.696 4.350 0.001 0.000 0.293 144 T C 0.822 175.586 174.700 0.106 0.000 0.970 144 T CA 1.030 63.210 62.100 0.133 0.000 1.168 144 T CB -0.240 68.717 68.868 0.150 0.000 0.911 144 T HN 1.014 nan 8.240 nan 0.000 0.535 145 G N 3.676 112.514 108.800 0.063 0.000 2.143 145 G HA2 -0.295 3.666 3.960 0.001 0.000 0.248 145 G HA3 -0.295 3.666 3.960 0.001 0.000 0.248 145 G C 0.821 175.752 174.900 0.051 0.000 0.991 145 G CA 0.553 45.685 45.100 0.053 0.000 0.689 145 G HN 0.879 nan 8.290 nan 0.000 0.522 146 E N -0.583 119.654 120.200 0.062 0.000 2.153 146 E HA -0.098 4.252 4.350 0.001 0.000 0.194 146 E C 1.627 178.249 176.600 0.036 0.000 0.988 146 E CA 1.194 57.631 56.400 0.063 0.000 0.811 146 E CB -0.081 29.672 29.700 0.087 0.000 0.746 146 E HN 0.379 nan 8.360 nan 0.000 0.466 147 D N 1.421 121.835 120.400 0.023 0.000 2.092 147 D HA -0.079 4.562 4.640 0.001 0.000 0.203 147 D C 0.520 176.833 176.300 0.023 0.000 0.978 147 D CA 1.982 55.992 54.000 0.017 0.000 0.861 147 D CB 0.349 41.152 40.800 0.005 0.000 1.005 147 D HN 0.144 nan 8.370 nan 0.000 0.450 148 V N -1.484 118.447 119.914 0.029 0.000 2.841 148 V HA 0.517 4.637 4.120 0.001 0.000 0.310 148 V C -0.587 175.533 176.094 0.043 0.000 1.090 148 V CA -1.109 61.212 62.300 0.036 0.000 0.930 148 V CB 1.871 33.719 31.823 0.041 0.000 1.014 148 V HN 0.225 nan 8.190 nan 0.000 0.425 149 K N 2.969 123.391 120.400 0.037 0.000 2.098 149 K HA 0.525 4.846 4.320 0.001 0.000 0.258 149 K C -0.252 176.369 176.600 0.034 0.000 0.973 149 K CA -0.785 55.524 56.287 0.038 0.000 0.898 149 K CB 1.967 34.483 32.500 0.027 0.000 1.057 149 K HN 0.853 nan 8.250 nan 0.000 0.447 150 K N 1.037 121.455 120.400 0.031 0.000 2.451 150 K HA 0.066 4.386 4.320 0.001 0.000 0.280 150 K C 0.408 177.004 176.600 -0.006 0.000 1.020 150 K CA 1.372 57.664 56.287 0.009 0.000 1.008 150 K CB -0.020 32.478 32.500 -0.003 0.000 0.917 150 K HN 0.885 nan 8.250 nan 0.000 0.478 151 G N 2.541 111.330 108.800 -0.018 0.000 2.147 151 G HA2 -0.294 3.666 3.960 0.001 0.000 0.244 151 G HA3 -0.294 3.666 3.960 0.001 0.000 0.244 151 G C -0.198 174.698 174.900 -0.005 0.000 1.005 151 G CA 0.454 45.543 45.100 -0.018 0.000 0.713 151 G HN 0.673 nan 8.290 nan 0.000 0.515 152 E N -0.330 119.873 120.200 0.004 0.000 2.191 152 E HA 0.543 4.893 4.350 0.001 0.000 0.274 152 E C 0.345 176.952 176.600 0.012 0.000 0.948 152 E CA -0.882 55.523 56.400 0.009 0.000 0.802 152 E CB 1.565 31.274 29.700 0.015 0.000 1.137 152 E HN 0.079 nan 8.360 nan 0.000 0.397 153 V N 5.287 125.207 119.914 0.010 0.000 2.470 153 V HA -0.010 4.110 4.120 0.001 0.000 0.276 153 V C 1.203 177.307 176.094 0.016 0.000 1.040 153 V CA 0.174 62.481 62.300 0.012 0.000 1.008 153 V CB 0.793 32.621 31.823 0.009 0.000 0.990 153 V HN 0.705 nan 8.190 nan 0.000 0.477 154 V N 3.666 123.592 119.914 0.021 0.000 3.263 154 V HA 0.433 4.554 4.120 0.001 0.000 0.248 154 V C 0.388 176.495 176.094 0.022 0.000 1.145 154 V CA 0.567 62.881 62.300 0.024 0.000 1.107 154 V CB 0.020 31.862 31.823 0.031 0.000 0.797 154 V HN 0.526 nan 8.190 nan 0.000 0.467 155 L N 1.999 123.234 121.223 0.020 0.000 2.438 155 L HA 0.622 4.962 4.340 0.001 0.000 0.270 155 L C -0.360 176.519 176.870 0.015 0.000 0.972 155 L CA -0.764 54.088 54.840 0.019 0.000 0.831 155 L CB 2.216 44.288 42.059 0.021 0.000 1.273 155 L HN 0.098 nan 8.230 nan 0.000 0.405 156 R N 1.869 122.377 120.500 0.013 0.000 2.615 156 R HA 0.258 4.598 4.340 0.001 0.000 0.270 156 R C -0.096 176.207 176.300 0.006 0.000 1.081 156 R CA -0.696 55.410 56.100 0.010 0.000 1.154 156 R CB 0.826 31.133 30.300 0.011 0.000 1.063 156 R HN 0.499 nan 8.270 nan 0.000 0.519 157 K N 0.341 120.742 120.400 0.002 0.000 2.448 157 K HA 0.054 4.375 4.320 0.001 0.000 0.278 157 K C 0.614 177.207 176.600 -0.010 0.000 1.009 157 K CA 1.193 57.477 56.287 -0.006 0.000 0.995 157 K CB 0.211 32.707 32.500 -0.007 0.000 0.917 157 K HN 0.758 nan 8.250 nan 0.000 0.481 158 G N 2.439 111.223 108.800 -0.027 0.000 2.194 158 G HA2 -0.232 3.729 3.960 0.001 0.000 0.236 158 G HA3 -0.232 3.729 3.960 0.001 0.000 0.236 158 G C 0.134 175.015 174.900 -0.032 0.000 0.987 158 G CA 0.239 45.312 45.100 -0.045 0.000 0.635 158 G HN 0.675 nan 8.290 nan 0.000 0.520 159 T N 1.468 116.018 114.554 -0.007 0.000 2.928 159 T HA 0.416 4.766 4.350 0.001 0.000 0.305 159 T C 0.820 175.527 174.700 0.012 0.000 1.035 159 T CA 0.479 62.587 62.100 0.015 0.000 1.145 159 T CB 0.877 69.757 68.868 0.020 0.000 0.963 159 T HN 0.335 nan 8.240 nan 0.000 0.545 160 I N 4.251 124.849 120.570 0.047 0.000 2.297 160 I HA 0.229 4.399 4.170 0.001 0.000 0.291 160 I C 0.248 176.410 176.117 0.075 0.000 1.033 160 I CA -0.523 60.824 61.300 0.079 0.000 1.253 160 I CB 0.531 38.633 38.000 0.170 0.000 1.396 160 I HN 0.381 nan 8.210 nan 0.000 0.476 161 L N 7.246 128.506 121.223 0.061 0.000 2.455 161 L HA 0.228 4.568 4.340 0.001 0.000 0.272 161 L C 0.334 177.235 176.870 0.051 0.000 1.174 161 L CA 0.031 54.900 54.840 0.048 0.000 0.869 161 L CB 0.085 42.167 42.059 0.039 0.000 1.130 161 L HN 0.610 nan 8.230 nan 0.000 0.474 162 R N 3.301 123.827 120.500 0.043 0.000 2.875 162 R HA 0.435 4.775 4.340 0.001 0.000 0.251 162 R C -1.833 174.485 176.300 0.029 0.000 1.123 162 R CA -1.598 54.525 56.100 0.038 0.000 1.064 162 R CB -0.374 29.949 30.300 0.038 0.000 1.205 162 R HN 0.185 nan 8.270 nan 0.000 0.503 163 P HA -0.272 nan 4.420 nan 0.000 0.216 163 P C 0.814 178.124 177.300 0.017 0.000 1.153 163 P CA 1.396 64.507 63.100 0.019 0.000 0.858 163 P CB 0.171 31.882 31.700 0.017 0.000 0.789 164 Q N -0.609 119.202 119.800 0.018 0.000 2.167 164 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 164 Q C 1.111 177.122 176.000 0.018 0.000 0.970 164 Q CA 1.555 57.368 55.803 0.016 0.000 0.855 164 Q CB -1.133 27.615 28.738 0.016 0.000 0.911 164 Q HN 0.254 nan 8.270 nan 0.000 0.438 165 D N 1.365 121.778 120.400 0.022 0.000 2.117 165 D HA -0.074 4.566 4.640 0.001 0.000 0.198 165 D C 2.192 178.505 176.300 0.021 0.000 0.982 165 D CA 1.128 55.141 54.000 0.023 0.000 0.828 165 D CB -0.077 40.739 40.800 0.027 0.000 0.967 165 D HN 0.134 nan 8.370 nan 0.000 0.464 166 V N 1.321 121.248 119.914 0.021 0.000 2.626 166 V HA -0.069 4.051 4.120 0.001 0.000 0.252 166 V C 1.478 177.580 176.094 0.014 0.000 1.067 166 V CA 0.896 63.207 62.300 0.018 0.000 1.081 166 V CB -0.726 31.108 31.823 0.018 0.000 0.686 166 V HN 0.163 nan 8.190 nan 0.000 0.468 170 K N 1.508 121.913 120.400 0.009 0.000 2.148 170 K HA 0.004 4.324 4.320 0.001 0.000 0.204 170 K C 1.815 178.401 176.600 -0.023 0.000 1.050 170 K CA 1.310 57.594 56.287 -0.005 0.000 0.942 170 K CB 0.137 32.632 32.500 -0.008 0.000 0.724 170 K HN 0.344 nan 8.250 nan 0.000 0.446 171 A N 0.910 123.719 122.820 -0.019 0.000 2.015 171 A HA -0.067 4.253 4.320 0.001 0.000 0.219 171 A C 1.792 179.348 177.584 -0.046 0.000 1.163 171 A CA 0.963 52.977 52.037 -0.039 0.000 0.646 171 A CB -0.298 18.691 19.000 -0.018 0.000 0.806 171 A HN 0.279 nan 8.150 nan 0.000 0.448 172 L N -1.383 119.850 121.223 0.017 0.000 2.591 172 L HA 0.188 4.528 4.340 0.001 0.000 0.228 172 L C 1.526 178.464 176.870 0.114 0.000 1.133 172 L CA 0.584 55.489 54.840 0.109 0.000 0.880 172 L CB -0.517 41.625 42.059 0.137 0.000 1.033 172 L HN 0.576 nan 8.230 nan 0.000 0.450 173 G N 1.586 110.393 108.800 0.011 0.000 2.160 173 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 173 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 173 G C 0.039 174.975 174.900 0.060 0.000 1.022 173 G CA -0.203 44.907 45.100 0.017 0.000 0.741 173 G HN 0.325 nan 8.290 nan 0.000 0.508 174 I N 0.254 120.856 120.570 0.053 0.000 2.297 174 I HA 0.267 4.438 4.170 0.001 0.000 0.291 174 I C 1.453 177.588 176.117 0.030 0.000 1.033 174 I CA -0.560 60.769 61.300 0.048 0.000 1.253 174 I CB 1.211 39.240 38.000 0.048 0.000 1.396 174 I HN 0.042 nan 8.210 nan 0.000 0.476 175 K N 4.596 125.013 120.400 0.028 0.000 2.098 175 K HA 0.103 4.423 4.320 0.001 0.000 0.203 175 K C 0.092 176.703 176.600 0.019 0.000 1.051 175 K CA 0.967 57.266 56.287 0.020 0.000 0.957 175 K CB 0.172 32.683 32.500 0.019 0.000 0.738 175 K HN 0.440 nan 8.250 nan 0.000 0.447 176 K N 1.439 121.852 120.400 0.022 0.000 2.535 176 K HA 0.254 4.575 4.320 0.001 0.000 0.253 176 K C -1.470 175.142 176.600 0.021 0.000 0.953 176 K CA -0.375 55.924 56.287 0.020 0.000 0.863 176 K CB 2.790 35.301 32.500 0.018 0.000 1.111 176 K HN -0.176 nan 8.250 nan 0.000 0.431 177 V N 4.783 124.710 119.914 0.021 0.000 2.465 177 V HA 0.312 4.432 4.120 0.001 0.000 0.279 177 V C -2.223 173.881 176.094 0.018 0.000 1.045 177 V CA -2.357 59.955 62.300 0.021 0.000 0.938 177 V CB 1.170 33.006 31.823 0.022 0.000 0.986 177 V HN 0.586 nan 8.190 nan 0.000 0.467 178 P HA 0.218 nan 4.420 nan 0.000 0.271 178 P C -0.841 176.464 177.300 0.009 0.000 1.233 178 P CA 0.325 63.432 63.100 0.012 0.000 0.764 178 P CB 0.965 32.671 31.700 0.010 0.000 0.825 179 V N 0.872 120.791 119.914 0.009 0.000 3.102 179 V HA 0.564 4.684 4.120 0.001 0.000 0.312 179 V C -0.123 175.972 176.094 0.002 0.000 1.135 179 V CA -1.373 60.929 62.300 0.004 0.000 1.022 179 V CB 2.171 34.001 31.823 0.011 0.000 1.056 179 V HN 0.156 nan 8.190 nan 0.000 0.436 180 K N 1.358 121.753 120.400 -0.008 0.000 2.382 180 K HA 0.370 4.690 4.320 0.001 0.000 0.275 180 K C -0.264 176.343 176.600 0.012 0.000 1.009 180 K CA -0.152 56.132 56.287 -0.006 0.000 0.970 180 K CB 1.534 34.017 32.500 -0.027 0.000 0.934 180 K HN 0.626 nan 8.250 nan 0.000 0.479 181 V N 3.854 123.779 119.914 0.018 0.000 2.655 181 V HA -0.049 4.072 4.120 0.001 0.000 0.300 181 V C 0.849 176.968 176.094 0.041 0.000 1.044 181 V CA 0.055 62.372 62.300 0.029 0.000 1.095 181 V CB 0.166 32.005 31.823 0.027 0.000 0.952 181 V HN 0.548 nan 8.190 nan 0.000 0.485 182 K N 6.069 126.501 120.400 0.054 0.000 2.416 182 K HA 0.177 4.497 4.320 0.001 0.000 0.283 182 K C -2.377 174.266 176.600 0.071 0.000 1.037 182 K CA -1.237 55.097 56.287 0.078 0.000 0.995 182 K CB 0.155 32.703 32.500 0.080 0.000 0.938 182 K HN 0.432 nan 8.250 nan 0.000 0.475 183 P HA -0.027 nan 4.420 nan 0.000 0.263 183 P C -0.921 176.423 177.300 0.073 0.000 1.195 183 P CA 0.141 63.285 63.100 0.074 0.000 0.762 183 P CB 0.380 32.128 31.700 0.080 0.000 0.799 184 K N 2.048 122.489 120.400 0.068 0.000 2.349 184 K HA 0.315 4.635 4.320 0.001 0.000 0.288 184 K C -0.532 176.118 176.600 0.083 0.000 1.058 184 K CA -0.427 55.903 56.287 0.071 0.000 0.953 184 K CB 0.530 33.072 32.500 0.071 0.000 0.997 184 K HN 0.178 nan 8.250 nan 0.000 0.477 185 V N 3.134 123.097 119.914 0.082 0.000 2.350 185 V HA 0.273 4.393 4.120 0.001 0.000 0.285 185 V C 0.583 176.746 176.094 0.116 0.000 1.014 185 V CA -0.994 61.356 62.300 0.082 0.000 0.831 185 V CB 1.397 33.254 31.823 0.057 0.000 1.000 185 V HN 0.930 nan 8.190 nan 0.000 0.433 186 G N 4.763 113.658 108.800 0.158 0.000 2.483 186 G HA2 0.571 4.531 3.960 0.001 0.000 0.248 186 G HA3 0.571 4.531 3.960 0.001 0.000 0.248 186 G C -0.565 174.444 174.900 0.181 0.000 1.248 186 G CA -0.228 45.029 45.100 0.262 0.000 0.838 186 G HN 0.644 nan 8.290 nan 0.000 0.566 187 I N 1.809 122.524 120.570 0.240 0.000 2.503 187 I HA 0.269 4.439 4.170 0.001 0.000 0.282 187 I C -0.611 175.600 176.117 0.156 0.000 1.059 187 I CA -0.349 61.037 61.300 0.143 0.000 1.081 187 I CB 1.759 39.815 38.000 0.092 0.000 1.210 187 I HN 0.223 nan 8.210 nan 0.000 0.450 188 I N 6.712 127.327 120.570 0.075 0.000 2.362 188 I HA 0.387 4.557 4.170 0.001 0.000 0.289 188 I C -0.470 175.652 176.117 0.009 0.000 0.994 188 I CA -0.722 60.597 61.300 0.031 0.000 1.158 188 I CB 1.517 39.481 38.000 -0.059 0.000 1.315 188 I HN 0.302 nan 8.210 nan 0.000 0.451 189 I N 5.262 125.838 120.570 0.011 0.000 2.428 189 I HA 0.410 4.580 4.170 0.001 0.000 0.296 189 I C 0.434 176.537 176.117 -0.024 0.000 0.985 189 I CA -0.050 61.247 61.300 -0.005 0.000 1.260 189 I CB 1.679 39.680 38.000 0.002 0.000 1.389 189 I HN 0.457 nan 8.210 nan 0.000 0.484 190 T N 3.403 117.937 114.554 -0.034 0.000 2.893 190 T HA 0.821 5.172 4.350 0.001 0.000 0.293 190 T C -0.620 174.060 174.700 -0.032 0.000 1.027 190 T CA -0.655 61.420 62.100 -0.041 0.000 0.988 190 T CB 1.729 70.562 68.868 -0.058 0.000 1.043 190 T HN 0.989 nan 8.240 nan 0.000 0.461 191 G N 1.099 109.886 108.800 -0.022 0.000 2.380 191 G HA2 0.130 4.090 3.960 0.001 0.000 0.250 191 G HA3 0.130 4.090 3.960 0.001 0.000 0.250 191 G C 0.385 175.283 174.900 -0.003 0.000 1.578 191 G CA -0.249 44.843 45.100 -0.014 0.000 0.974 191 G HN 0.585 nan 8.290 nan 0.000 0.680 192 S N 1.099 116.803 115.700 0.006 0.000 2.428 192 S HA -0.069 4.402 4.470 0.001 0.000 0.230 192 S C 2.099 176.709 174.600 0.017 0.000 1.014 192 S CA 1.690 59.897 58.200 0.011 0.000 0.957 192 S CB -0.097 63.112 63.200 0.015 0.000 0.784 192 S HN 0.919 nan 8.310 nan 0.000 0.499 193 E N 1.693 121.905 120.200 0.020 0.000 2.130 193 E HA -0.119 4.231 4.350 0.001 0.000 0.196 193 E C 0.216 176.836 176.600 0.033 0.000 0.998 193 E CA 0.632 57.051 56.400 0.031 0.000 0.806 193 E CB -0.658 29.061 29.700 0.032 0.000 0.738 193 E HN 0.399 nan 8.360 nan 0.000 0.459 194 L N 0.976 122.211 121.223 0.019 0.000 2.439 194 L HA 0.314 4.655 4.340 0.001 0.000 0.269 194 L C 0.003 176.886 176.870 0.021 0.000 1.179 194 L CA -0.255 54.598 54.840 0.021 0.000 0.828 194 L CB 0.622 42.684 42.059 0.006 0.000 1.106 194 L HN 0.152 nan 8.230 nan 0.000 0.467 195 I N 0.499 121.085 120.570 0.027 0.000 2.802 195 I HA 0.104 4.274 4.170 0.001 0.000 0.298 195 I C 0.905 177.031 176.117 0.014 0.000 1.176 195 I CA -0.243 61.065 61.300 0.015 0.000 1.025 195 I CB 2.053 40.059 38.000 0.010 0.000 1.243 195 I HN 0.806 nan 8.210 nan 0.000 0.424 196 E N 3.702 123.902 120.200 0.000 0.000 2.158 196 E HA 0.013 4.364 4.350 0.001 0.000 0.191 196 E C -0.108 176.492 176.600 0.000 0.000 0.982 196 E CA 0.731 57.132 56.400 0.001 0.000 0.823 196 E CB 0.354 30.050 29.700 -0.006 0.000 0.766 196 E HN 0.589 nan 8.360 nan 0.000 0.468 197 E N 1.410 121.601 120.200 -0.015 0.000 2.266 197 E HA 0.314 4.664 4.350 0.001 0.000 0.268 197 E C -2.612 173.953 176.600 -0.058 0.000 0.879 197 E CA -3.040 53.344 56.400 -0.027 0.000 0.762 197 E CB 2.231 31.906 29.700 -0.042 0.000 1.199 197 E HN 0.046 nan 8.360 nan 0.000 0.422 198 P HA 0.068 nan 4.420 nan 0.000 0.282 198 P C -1.106 176.014 177.300 -0.300 0.000 1.274 198 P CA -0.130 62.909 63.100 -0.101 0.000 0.770 198 P CB 0.878 32.668 31.700 0.149 0.000 0.867 199 S N 1.139 116.426 115.700 -0.689 0.000 2.638 199 S HA 0.298 4.769 4.470 0.001 0.000 0.274 199 S C 0.808 174.954 174.600 -0.756 0.000 1.157 199 S CA -0.715 57.172 58.200 -0.522 0.000 0.826 199 S CB 1.987 65.015 63.200 -0.287 0.000 1.139 199 S HN 0.332 nan 8.310 nan 0.000 0.474 200 E N 0.616 120.620 120.200 -0.327 0.000 2.028 200 E HA -0.158 4.193 4.350 0.001 0.000 0.191 200 E C 1.626 178.156 176.600 -0.118 0.000 0.988 200 E CA 1.354 57.667 56.400 -0.145 0.000 0.799 200 E CB -0.166 29.519 29.700 -0.025 0.000 0.755 200 E HN 0.838 nan 8.360 nan 0.000 0.447 201 E N -0.375 119.754 120.200 -0.118 0.000 2.204 201 E HA -0.123 4.228 4.350 0.001 0.000 0.194 201 E C 1.919 178.473 176.600 -0.076 0.000 0.989 201 E CA 1.063 57.423 56.400 -0.066 0.000 0.824 201 E CB -0.148 29.519 29.700 -0.055 0.000 0.756 201 E HN 0.279 nan 8.360 nan 0.000 0.477 202 G N -0.002 108.689 108.800 -0.182 0.000 2.418 202 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 202 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 202 G C 1.069 175.966 174.900 -0.005 0.000 1.158 202 G CA 0.611 45.620 45.100 -0.152 0.000 0.771 202 G HN 0.231 nan 8.290 nan 0.000 0.545 203 F N 1.379 121.337 119.950 0.013 0.000 2.234 203 F HA 0.136 4.664 4.527 0.001 0.000 0.299 203 F C 2.540 178.349 175.800 0.015 0.000 1.087 203 F CA 0.538 58.547 58.000 0.015 0.000 1.340 203 F CB -0.246 38.763 39.000 0.014 0.000 1.031 203 F HN 0.111 nan 8.300 nan 0.000 0.500 204 K N -0.259 120.248 120.400 0.177 0.000 2.365 204 K HA -0.089 4.231 4.320 0.001 0.000 0.199 204 K C 1.313 177.959 176.600 0.076 0.000 1.045 204 K CA 0.636 56.987 56.287 0.106 0.000 0.962 204 K CB -0.025 32.517 32.500 0.069 0.000 0.759 204 K HN 0.093 nan 8.250 nan 0.000 0.469 205 E N 0.267 120.510 120.200 0.072 0.000 2.463 205 E HA 0.040 4.390 4.350 0.001 0.000 0.193 205 E C 0.264 176.904 176.600 0.067 0.000 1.041 205 E CA -0.161 56.272 56.400 0.054 0.000 0.879 205 E CB 0.409 30.129 29.700 0.033 0.000 0.997 205 E HN 0.425 nan 8.360 nan 0.000 0.478 206 G N 2.228 111.086 108.800 0.096 0.000 2.256 206 G HA2 -0.227 3.733 3.960 0.001 0.000 0.272 206 G HA3 -0.227 3.733 3.960 0.001 0.000 0.272 206 G C -0.040 174.921 174.900 0.102 0.000 1.076 206 G CA 0.195 45.352 45.100 0.095 0.000 0.882 206 G HN -0.012 nan 8.290 nan 0.000 0.497 207 K N 0.147 120.629 120.400 0.137 0.000 2.156 207 K HA 0.738 5.058 4.320 0.001 0.000 0.254 207 K C 0.736 177.450 176.600 0.191 0.000 0.950 207 K CA -0.844 55.519 56.287 0.126 0.000 0.849 207 K CB 2.326 34.877 32.500 0.086 0.000 1.100 207 K HN 0.692 nan 8.250 nan 0.000 0.434 208 I N -1.648 119.010 120.570 0.146 0.000 2.603 208 I HA 0.398 4.569 4.170 0.001 0.000 0.300 208 I C -0.159 176.039 176.117 0.135 0.000 1.017 208 I CA -1.276 60.122 61.300 0.163 0.000 1.098 208 I CB 1.805 39.883 38.000 0.130 0.000 1.279 208 I HN 0.044 nan 8.210 nan 0.000 0.437 209 V N 4.062 124.069 119.914 0.156 0.000 2.637 209 V HA 0.076 4.196 4.120 0.001 0.000 0.296 209 V C 0.745 176.884 176.094 0.075 0.000 1.046 209 V CA -0.044 62.322 62.300 0.110 0.000 1.066 209 V CB 0.718 32.616 31.823 0.125 0.000 0.968 209 V HN 0.742 nan 8.190 nan 0.000 0.483 210 E N 2.781 123.010 120.200 0.049 0.000 2.338 210 E HA 0.223 4.573 4.350 0.001 0.000 0.272 210 E C 0.231 176.850 176.600 0.032 0.000 1.029 210 E CA 0.251 56.671 56.400 0.032 0.000 0.872 210 E CB 1.599 31.310 29.700 0.019 0.000 1.015 210 E HN 0.812 nan 8.360 nan 0.000 0.417 211 T N 3.313 117.885 114.554 0.031 0.000 3.098 211 T HA 0.048 4.398 4.350 0.001 0.000 0.256 211 T C 0.975 175.688 174.700 0.021 0.000 0.921 211 T CA -0.251 61.867 62.100 0.030 0.000 0.916 211 T CB 0.179 69.073 68.868 0.044 0.000 1.246 211 T HN 0.301 nan 8.240 nan 0.000 0.511 212 N N 1.577 120.290 118.700 0.022 0.000 2.381 212 N HA 0.005 4.746 4.740 0.001 0.000 0.182 212 N C 1.894 177.408 175.510 0.006 0.000 1.025 212 N CA 0.768 53.829 53.050 0.018 0.000 0.888 212 N CB -0.209 38.292 38.487 0.023 0.000 0.965 212 N HN 0.250 nan 8.380 nan 0.000 0.438 213 S N 0.348 116.052 115.700 0.006 0.000 2.338 213 S HA -0.047 4.424 4.470 0.001 0.000 0.218 213 S C 1.060 175.654 174.600 -0.009 0.000 1.032 213 S CA 0.233 58.435 58.200 0.003 0.000 0.999 213 S CB -0.249 62.955 63.200 0.006 0.000 0.905 213 S HN 0.197 nan 8.310 nan 0.000 0.439 217 Q N 0.815 120.575 119.800 -0.068 0.000 2.020 217 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 217 Q C 2.067 178.027 176.000 -0.066 0.000 0.982 217 Q CA 2.157 57.932 55.803 -0.047 0.000 0.838 217 Q CB -0.261 28.457 28.738 -0.033 0.000 0.899 217 Q HN 0.568 nan 8.270 nan 0.000 0.423 218 G N 0.541 109.292 108.800 -0.082 0.000 2.422 218 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 218 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 218 G C 1.361 176.180 174.900 -0.134 0.000 1.146 218 G CA 0.568 45.614 45.100 -0.090 0.000 0.769 218 G HN 0.173 nan 8.290 nan 0.000 0.547 219 L N 0.062 121.147 121.223 -0.230 0.000 2.109 219 L HA -0.026 4.314 4.340 0.001 0.000 0.207 219 L C 2.954 179.755 176.870 -0.115 0.000 1.086 219 L CA 0.263 54.873 54.840 -0.382 0.000 0.760 219 L CB -0.263 41.140 42.059 -1.094 0.000 0.910 219 L HN 0.088 nan 8.230 nan 0.000 0.437 220 V N -0.215 119.667 119.914 -0.053 0.000 2.358 220 V HA -0.245 3.876 4.120 0.001 0.000 0.246 220 V C 2.266 178.398 176.094 0.063 0.000 1.047 220 V CA 1.685 64.066 62.300 0.136 0.000 1.035 220 V CB -0.377 31.504 31.823 0.096 0.000 0.658 220 V HN 0.450 nan 8.190 nan 0.000 0.452 221 E N -0.131 120.060 120.200 -0.014 0.000 2.150 221 E HA -0.224 4.126 4.350 0.001 0.000 0.193 221 E C 2.240 178.769 176.600 -0.119 0.000 0.985 221 E CA 0.956 57.331 56.400 -0.041 0.000 0.814 221 E CB -0.108 29.567 29.700 -0.043 0.000 0.752 221 E HN 0.501 nan 8.360 nan 0.000 0.466 222 K N 0.286 120.571 120.400 -0.193 0.000 2.148 222 K HA -0.085 4.235 4.320 0.001 0.000 0.204 222 K C 0.045 176.189 176.600 -0.760 0.000 1.050 222 K CA 0.859 56.889 56.287 -0.428 0.000 0.942 222 K CB 0.144 32.353 32.500 -0.486 0.000 0.724 222 K HN 0.004 nan 8.250 nan 0.000 0.446 223 F N 0.757 120.490 119.950 -0.362 0.000 2.532 223 F HA 0.239 4.766 4.527 0.001 0.000 0.313 223 F C -0.631 174.778 175.800 -0.652 0.000 1.301 223 F CA -0.783 56.708 58.000 -0.848 0.000 1.154 223 F CB 0.161 38.929 39.000 -0.387 0.000 1.335 223 F HN -0.028 nan 8.300 nan 0.000 0.542 224 F N -1.925 118.097 119.950 0.120 0.000 2.619 224 F HA -0.211 4.317 4.527 0.000 0.000 0.425 224 F C 1.164 176.999 175.800 0.058 0.000 0.575 224 F CA 0.096 58.139 58.000 0.072 0.000 1.289 224 F CB -1.802 37.234 39.000 0.060 0.000 1.859 224 F HN 0.273 nan 8.300 nan 0.000 0.280 225 G N 0.083 108.986 108.800 0.172 0.000 2.491 225 G HA2 0.548 4.508 3.960 0.001 0.000 0.327 225 G HA3 0.548 4.508 3.960 0.001 0.000 0.327 225 G C -0.982 173.967 174.900 0.081 0.000 1.189 225 G CA -0.313 44.863 45.100 0.126 0.000 0.956 225 G HN 0.264 nan 8.290 nan 0.000 0.491 226 E N 1.163 121.403 120.200 0.067 0.000 2.102 226 E HA 0.333 4.683 4.350 0.001 0.000 0.263 226 E C -2.407 174.217 176.600 0.039 0.000 0.894 226 E CA -2.145 54.281 56.400 0.043 0.000 0.746 226 E CB 2.026 31.749 29.700 0.038 0.000 1.129 226 E HN 0.195 nan 8.360 nan 0.000 0.416 227 P HA 0.215 nan 4.420 nan 0.000 0.280 227 P C -0.621 176.679 177.300 0.000 0.000 1.244 227 P CA -0.123 62.992 63.100 0.024 0.000 0.784 227 P CB 1.035 32.741 31.700 0.010 0.000 0.913 228 I N 3.383 123.956 120.570 0.005 0.000 2.439 228 I HA 0.212 4.382 4.170 0.001 0.000 0.285 228 I C -0.163 175.868 176.117 -0.142 0.000 1.021 228 I CA -0.867 60.381 61.300 -0.087 0.000 1.091 228 I CB 1.467 39.418 38.000 -0.081 0.000 1.242 228 I HN 0.085 nan 8.210 nan 0.000 0.439 229 L N 6.883 127.986 121.223 -0.199 0.000 2.319 229 L HA 0.200 4.540 4.340 0.001 0.000 0.280 229 L C -0.010 176.665 176.870 -0.325 0.000 1.099 229 L CA 0.400 55.153 54.840 -0.145 0.000 0.828 229 L CB 0.072 42.077 42.059 -0.090 0.000 1.150 229 L HN 0.503 nan 8.230 nan 0.000 0.442 230 Y N 1.379 121.670 120.300 -0.015 0.000 2.467 230 Y HA 0.466 5.016 4.550 0.001 0.000 0.250 230 Y C 1.397 177.282 175.900 -0.024 0.000 1.155 230 Y CA 0.244 58.332 58.100 -0.021 0.000 1.249 230 Y CB 0.261 38.704 38.460 -0.027 0.000 1.146 230 Y HN 0.799 nan 8.280 nan 0.000 0.524 231 G N 0.281 109.129 108.800 0.080 0.000 2.757 231 G HA2 -0.179 3.781 3.960 0.001 0.000 0.638 231 G HA3 -0.179 3.781 3.960 0.001 0.000 0.638 231 G C -1.017 173.903 174.900 0.034 0.000 1.344 231 G CA -0.790 44.332 45.100 0.038 0.000 0.855 231 G HN -0.021 nan 8.290 nan 0.000 0.537 232 V N 0.673 120.596 119.914 0.015 0.000 2.498 232 V HA 0.593 4.713 4.120 0.001 0.000 0.279 232 V C 0.441 176.534 176.094 -0.001 0.000 1.048 232 V CA -0.381 61.922 62.300 0.005 0.000 0.967 232 V CB 1.118 32.942 31.823 0.002 0.000 0.988 232 V HN 0.701 nan 8.190 nan 0.000 0.473 233 L N 7.308 128.523 121.223 -0.012 0.000 2.333 233 L HA 0.702 5.043 4.340 0.001 0.000 0.269 233 L C -2.332 174.525 176.870 -0.021 0.000 1.010 233 L CA -2.040 52.787 54.840 -0.022 0.000 0.818 233 L CB 1.839 43.871 42.059 -0.045 0.000 1.306 233 L HN 0.413 nan 8.230 nan 0.000 0.430 234 P HA 0.167 nan 4.420 nan 0.000 0.276 234 P C -1.099 176.195 177.300 -0.009 0.000 1.252 234 P CA -0.550 62.545 63.100 -0.008 0.000 0.802 234 P CB 0.474 32.174 31.700 -0.001 0.000 1.035 235 D N 1.479 121.883 120.400 0.006 0.000 2.398 235 D HA 0.079 4.719 4.640 0.001 0.000 0.250 235 D C -0.362 175.958 176.300 0.034 0.000 1.287 235 D CA 1.262 55.275 54.000 0.022 0.000 0.992 235 D CB -0.472 40.348 40.800 0.033 0.000 1.071 235 D HN 0.297 nan 8.370 nan 0.000 0.514 236 D N 1.893 122.313 120.400 0.033 0.000 2.738 236 D HA -0.037 4.603 4.640 0.001 0.000 0.218 236 D C 0.696 177.036 176.300 0.067 0.000 1.345 236 D CA -0.359 53.667 54.000 0.044 0.000 0.943 236 D CB 1.310 42.122 40.800 0.020 0.000 1.514 236 D HN 0.189 nan 8.370 nan 0.000 0.585 237 E N 1.845 122.126 120.200 0.135 0.000 2.097 237 E HA -0.194 4.156 4.350 0.001 0.000 0.196 237 E C 1.313 178.010 176.600 0.163 0.000 1.000 237 E CA 1.217 57.770 56.400 0.255 0.000 0.804 237 E CB 0.336 30.163 29.700 0.213 0.000 0.740 237 E HN 0.343 nan 8.360 nan 0.000 0.454 238 S N -0.182 115.566 115.700 0.080 0.000 2.356 238 S HA -0.135 4.335 4.470 0.001 0.000 0.223 238 S C 1.897 176.498 174.600 0.003 0.000 1.032 238 S CA 1.147 59.372 58.200 0.042 0.000 1.005 238 S CB -0.161 63.055 63.200 0.026 0.000 0.867 238 S HN 0.273 nan 8.310 nan 0.000 0.449 239 I N 1.471 122.032 120.570 -0.015 0.000 2.546 239 I HA -0.061 4.109 4.170 0.001 0.000 0.255 239 I C 1.564 177.616 176.117 -0.108 0.000 1.163 239 I CA 0.629 61.902 61.300 -0.046 0.000 1.457 239 I CB -0.137 37.843 38.000 -0.033 0.000 1.092 239 I HN 0.318 nan 8.210 nan 0.000 0.434 240 I N 0.268 120.733 120.570 -0.174 0.000 3.111 240 I HA -0.140 4.030 4.170 0.001 0.000 0.272 240 I C 2.059 177.930 176.117 -0.410 0.000 1.268 240 I CA 0.962 62.030 61.300 -0.388 0.000 1.467 240 I CB -1.038 36.537 38.000 -0.709 0.000 1.087 240 I HN 0.122 nan 8.210 nan 0.000 0.467 241 K N 1.616 121.901 120.400 -0.190 0.000 2.504 241 K HA -0.143 4.177 4.320 0.001 0.000 0.195 241 K C 1.535 178.072 176.600 -0.105 0.000 1.036 241 K CA 0.435 56.669 56.287 -0.088 0.000 0.984 241 K CB -0.159 32.350 32.500 0.017 0.000 0.788 241 K HN 0.506 nan 8.250 nan 0.000 0.488 242 E N -1.678 118.444 120.200 -0.130 0.000 2.512 242 E HA -0.051 4.300 4.350 0.001 0.000 0.195 242 E C 0.855 177.333 176.600 -0.203 0.000 1.083 242 E CA 0.719 57.042 56.400 -0.129 0.000 0.873 242 E CB -0.093 29.550 29.700 -0.095 0.000 0.897 242 E HN -0.045 nan 8.360 nan 0.000 0.514 243 T N 0.956 115.372 114.554 -0.230 0.000 2.849 243 T HA -0.126 4.225 4.350 0.001 0.000 0.270 243 T C 1.436 176.019 174.700 -0.195 0.000 1.066 243 T CA 0.775 62.726 62.100 -0.248 0.000 1.130 243 T CB -0.164 68.558 68.868 -0.243 0.000 0.864 243 T HN 0.169 nan 8.240 nan 0.000 0.481 244 L N 1.109 122.248 121.223 -0.141 0.000 2.083 244 L HA -0.036 4.304 4.340 0.001 0.000 0.209 244 L C 2.517 179.325 176.870 -0.103 0.000 1.083 244 L CA 1.707 56.486 54.840 -0.101 0.000 0.752 244 L CB -0.390 41.628 42.059 -0.068 0.000 0.899 244 L HN 0.263 nan 8.230 nan 0.000 0.433 245 E N -0.823 119.305 120.200 -0.121 0.000 2.153 245 E HA -0.281 4.069 4.350 0.001 0.000 0.194 245 E C 1.933 178.448 176.600 -0.143 0.000 0.988 245 E CA 1.138 57.481 56.400 -0.096 0.000 0.811 245 E CB 0.171 29.832 29.700 -0.065 0.000 0.746 245 E HN 0.310 nan 8.360 nan 0.000 0.466 246 K N 0.316 120.525 120.400 -0.318 0.000 2.062 246 K HA -0.003 4.317 4.320 0.001 0.000 0.205 246 K C 1.837 178.362 176.600 -0.125 0.000 1.051 246 K CA 1.184 57.241 56.287 -0.382 0.000 0.941 246 K CB -0.415 31.750 32.500 -0.558 0.000 0.719 246 K HN 0.157 nan 8.250 nan 0.000 0.440 247 A N 1.266 124.021 122.820 -0.108 0.000 1.972 247 A HA -0.160 4.160 4.320 0.001 0.000 0.219 247 A C 1.713 179.287 177.584 -0.018 0.000 1.169 247 A CA 1.436 53.443 52.037 -0.050 0.000 0.635 247 A CB -0.234 18.728 19.000 -0.064 0.000 0.810 247 A HN 0.049 nan 8.150 nan 0.000 0.446 248 K N 0.260 120.647 120.400 -0.021 0.000 2.007 248 K HA -0.040 4.280 4.320 0.001 0.000 0.206 248 K C 1.479 178.095 176.600 0.027 0.000 1.047 248 K CA 1.304 57.592 56.287 0.001 0.000 0.937 248 K CB -0.710 31.789 32.500 -0.002 0.000 0.718 248 K HN 0.414 nan 8.250 nan 0.000 0.438 249 N N 0.972 119.701 118.700 0.048 0.000 2.309 249 N HA -0.075 4.665 4.740 0.001 0.000 0.182 249 N C 0.152 175.717 175.510 0.091 0.000 1.018 249 N CA 0.812 53.915 53.050 0.089 0.000 0.876 249 N CB 0.147 38.740 38.487 0.177 0.000 0.972 249 N HN 0.299 nan 8.380 nan 0.000 0.434 250 E N -2.116 118.132 120.200 0.080 0.000 2.378 250 E HA 0.332 4.682 4.350 0.001 0.000 0.265 250 E C 0.275 176.918 176.600 0.071 0.000 0.932 250 E CA -0.709 55.743 56.400 0.087 0.000 0.795 250 E CB 1.690 31.456 29.700 0.111 0.000 1.296 250 E HN -0.073 nan 8.360 nan 0.000 0.438 251 C N 0.060 119.408 119.300 0.080 0.000 2.522 251 C HA 0.079 4.540 4.460 0.001 0.000 0.280 251 C C 0.740 175.800 174.990 0.117 0.000 1.303 251 C CA 0.443 59.512 59.018 0.085 0.000 1.709 251 C CB -0.919 26.870 27.740 0.080 0.000 2.071 251 C HN 0.839 nan 8.230 nan 0.000 0.492 252 D N -0.384 120.096 120.400 0.133 0.000 2.531 252 D HA 0.601 5.241 4.640 0.001 0.000 0.244 252 D C -0.983 175.408 176.300 0.153 0.000 1.090 252 D CA -0.557 53.563 54.000 0.201 0.000 0.989 252 D CB 1.212 42.189 40.800 0.296 0.000 1.433 252 D HN 0.216 nan 8.370 nan 0.000 0.492 253 I N -0.173 120.517 120.570 0.199 0.000 2.656 253 I HA 0.646 4.816 4.170 0.001 0.000 0.292 253 I C -2.026 174.202 176.117 0.185 0.000 1.144 253 I CA -0.712 60.664 61.300 0.127 0.000 1.038 253 I CB 2.227 40.242 38.000 0.025 0.000 1.244 253 I HN 0.324 nan 8.210 nan 0.000 0.420 254 V N 7.354 127.337 119.914 0.115 0.000 2.459 254 V HA 0.674 4.794 4.120 0.001 0.000 0.295 254 V C -0.515 175.631 176.094 0.087 0.000 1.029 254 V CA -0.475 61.904 62.300 0.131 0.000 0.874 254 V CB 1.495 33.365 31.823 0.079 0.000 0.985 254 V HN 0.791 nan 8.190 nan 0.000 0.438 255 L N 4.673 125.945 121.223 0.082 0.000 2.388 255 L HA 0.784 5.124 4.340 0.001 0.000 0.264 255 L C -0.883 176.007 176.870 0.034 0.000 0.998 255 L CA -0.512 54.342 54.840 0.022 0.000 0.817 255 L CB 1.670 43.702 42.059 -0.046 0.000 1.338 255 L HN 0.230 nan 8.230 nan 0.000 0.414 256 I N 0.758 121.336 120.570 0.012 0.000 2.676 256 I HA 0.446 4.617 4.170 0.001 0.000 0.309 256 I C 0.953 177.062 176.117 -0.014 0.000 0.990 256 I CA -0.165 61.142 61.300 0.011 0.000 1.168 256 I CB 1.789 39.789 38.000 0.001 0.000 1.343 256 I HN 0.893 nan 8.210 nan 0.000 0.482 267 Y N -0.696 119.603 120.300 -0.001 0.000 2.620 267 Y HA 0.562 5.113 4.550 0.000 0.000 0.331 267 Y C -0.611 175.245 175.900 -0.073 0.000 1.173 267 Y CA -0.314 57.774 58.100 -0.020 0.000 1.076 267 Y CB 1.851 40.284 38.460 -0.047 0.000 1.336 267 Y HN 0.344 nan 8.280 nan 0.000 0.459 268 A N 0.760 123.368 122.820 -0.353 0.000 2.288 268 A HA 0.082 4.402 4.320 0.001 0.000 0.216 268 A C 1.120 178.555 177.584 -0.248 0.000 1.199 268 A CA 0.629 52.517 52.037 -0.248 0.000 0.891 268 A CB -0.390 18.377 19.000 -0.388 0.000 0.923 268 A HN 0.867 nan 8.150 nan 0.000 0.500 269 H N 0.701 119.593 119.070 -0.297 0.000 2.547 269 H HA 0.143 4.699 4.556 0.001 0.000 0.272 269 H C 1.596 176.839 175.328 -0.142 0.000 0.989 269 H CA 1.305 57.267 56.048 -0.144 0.000 1.214 269 H CB 0.117 29.918 29.762 0.065 0.000 1.389 269 H HN 0.356 nan 8.280 nan 0.000 0.577 270 K N -0.614 119.615 120.400 -0.286 0.000 2.288 270 K HA -0.052 4.269 4.320 0.001 0.000 0.201 270 K C 0.638 176.918 176.600 -0.534 0.000 1.048 270 K CA 0.783 56.787 56.287 -0.472 0.000 0.956 270 K CB 0.204 32.346 32.500 -0.596 0.000 0.746 270 K HN 0.312 nan 8.250 nan 0.000 0.461 271 F N 0.046 119.901 119.950 -0.159 0.000 2.678 271 F HA 0.104 4.632 4.527 0.001 0.000 0.291 271 F C 0.747 176.418 175.800 -0.214 0.000 1.123 271 F CA -0.163 57.737 58.000 -0.167 0.000 1.395 271 F CB 0.470 39.381 39.000 -0.148 0.000 1.121 271 F HN -0.364 nan 8.300 nan 0.000 0.592 272 V N 0.268 120.106 119.914 -0.126 0.000 2.841 272 V HA 0.258 4.379 4.120 0.001 0.000 0.310 272 V C -0.563 175.350 176.094 -0.300 0.000 1.090 272 V CA -1.301 60.875 62.300 -0.206 0.000 0.930 272 V CB 2.037 33.720 31.823 -0.234 0.000 1.014 272 V HN -0.007 nan 8.190 nan 0.000 0.425 273 N N 3.935 122.479 118.700 -0.260 0.000 2.439 273 N HA 0.337 5.077 4.740 0.001 0.000 0.243 273 N C -0.899 174.525 175.510 -0.143 0.000 1.088 273 N CA -0.106 52.829 53.050 -0.191 0.000 0.940 273 N CB 0.509 38.908 38.487 -0.147 0.000 1.180 273 N HN 0.568 nan 8.380 nan 0.000 0.505 274 L N 4.139 125.350 121.223 -0.020 0.000 2.305 274 L HA 0.250 4.591 4.340 0.001 0.000 0.281 274 L C 1.919 178.715 176.870 -0.122 0.000 1.085 274 L CA -0.498 54.239 54.840 -0.171 0.000 0.813 274 L CB 1.393 43.355 42.059 -0.161 0.000 1.157 274 L HN 0.340 nan 8.230 nan 0.000 0.436 275 L N 3.242 124.352 121.223 -0.189 0.000 2.056 275 L HA -0.023 4.317 4.340 0.001 0.000 0.207 275 L C 0.253 177.201 176.870 0.129 0.000 1.078 275 L CA 1.355 56.194 54.840 -0.002 0.000 0.749 275 L CB -0.113 42.012 42.059 0.110 0.000 0.901 275 L HN 0.566 nan 8.230 nan 0.000 0.433 276 F N -3.421 116.509 119.950 -0.033 0.000 2.685 276 F HA 0.687 5.214 4.527 0.001 0.000 0.315 276 F C -0.737 175.063 175.800 -0.000 0.000 1.126 276 F CA -1.309 56.685 58.000 -0.011 0.000 0.950 276 F CB 1.270 40.278 39.000 0.012 0.000 1.360 276 F HN -0.216 nan 8.300 nan 0.000 0.469 277 H N 0.056 119.179 119.070 0.089 0.000 3.163 277 H HA 0.509 5.066 4.556 0.001 0.000 0.322 277 H C -0.473 174.896 175.328 0.069 0.000 1.047 277 H CA -0.412 55.612 56.048 -0.041 0.000 1.418 277 H CB 1.309 30.973 29.762 -0.164 0.000 2.016 277 H HN 1.592 nan 8.280 nan 0.000 0.454 278 G N 2.875 111.594 108.800 -0.135 0.000 3.269 278 G HA2 0.119 4.080 3.960 0.001 0.000 0.668 278 G HA3 0.119 4.080 3.960 0.001 0.000 0.668 278 G C -0.493 174.477 174.900 0.116 0.000 1.100 278 G CA -0.052 45.005 45.100 -0.071 0.000 0.940 278 G HN 0.786 nan 8.290 nan 0.000 0.438 279 T N 0.502 115.166 114.554 0.183 0.000 2.910 279 T HA 0.735 5.085 4.350 0.001 0.000 0.287 279 T C 1.590 176.404 174.700 0.190 0.000 1.050 279 T CA 0.579 62.815 62.100 0.227 0.000 1.011 279 T CB 1.727 70.836 68.868 0.401 0.000 1.195 279 T HN 0.472 nan 8.240 nan 0.000 0.540 280 T N 1.796 116.464 114.554 0.190 0.000 3.067 280 T HA 0.212 4.562 4.350 0.001 0.000 0.261 280 T C 1.102 175.919 174.700 0.194 0.000 1.110 280 T CA 0.211 62.414 62.100 0.171 0.000 1.113 280 T CB -0.617 68.350 68.868 0.166 0.000 0.917 280 T HN 0.569 nan 8.240 nan 0.000 0.499 281 I N -0.363 120.331 120.570 0.206 0.000 2.938 281 I HA 0.347 4.517 4.170 0.001 0.000 0.285 281 I C -0.078 176.136 176.117 0.162 0.000 1.182 281 I CA -0.245 61.164 61.300 0.182 0.000 1.388 281 I CB 0.523 38.574 38.000 0.085 0.000 1.390 281 I HN -0.182 nan 8.210 nan 0.000 0.600 282 K N 6.023 126.516 120.400 0.156 0.000 2.619 282 K HA 0.498 4.818 4.320 0.001 0.000 0.251 282 K C -2.816 173.879 176.600 0.159 0.000 0.987 282 K CA -1.610 54.757 56.287 0.134 0.000 0.844 282 K CB 2.073 34.639 32.500 0.110 0.000 1.237 282 K HN 0.486 nan 8.250 nan 0.000 0.447 283 P HA 0.179 nan 4.420 nan 0.000 0.277 283 P C 0.330 177.688 177.300 0.096 0.000 1.276 283 P CA 0.539 63.709 63.100 0.117 0.000 0.788 283 P CB 0.539 32.309 31.700 0.117 0.000 1.114 284 G N -0.460 108.411 108.800 0.119 0.000 2.134 284 G HA2 -0.252 3.708 3.960 0.001 0.000 0.209 284 G HA3 -0.252 3.708 3.960 0.001 0.000 0.209 284 G C 1.112 176.139 174.900 0.213 0.000 0.993 284 G CA 0.416 45.605 45.100 0.148 0.000 0.669 284 G HN 0.733 nan 8.290 nan 0.000 0.519 285 R N 0.948 121.554 120.500 0.177 0.000 2.096 285 R HA -0.080 4.260 4.340 0.001 0.000 0.240 285 R C -0.759 175.645 176.300 0.173 0.000 1.139 285 R CA 2.029 58.233 56.100 0.173 0.000 0.952 285 R CB -0.809 29.564 30.300 0.122 0.000 0.854 285 R HN 0.401 nan 8.270 nan 0.000 0.436 286 P HA -0.023 nan 4.420 nan 0.000 0.252 286 P C -0.372 177.026 177.300 0.163 0.000 1.265 286 P CA 0.031 63.169 63.100 0.062 0.000 0.775 286 P CB -0.465 31.277 31.700 0.070 0.000 1.128 287 F N 1.302 121.326 119.950 0.124 0.000 2.572 287 F HA 0.429 4.956 4.527 0.000 0.000 0.370 287 F C 0.835 176.738 175.800 0.173 0.000 1.103 287 F CA 0.522 58.603 58.000 0.136 0.000 1.286 287 F CB 0.384 39.459 39.000 0.125 0.000 1.105 287 F HN -0.045 nan 8.300 nan 0.000 0.583 288 G N 4.129 112.435 108.800 -0.823 0.000 2.733 288 G HA2 0.538 4.498 3.960 0.001 0.000 0.288 288 G HA3 0.538 4.498 3.960 0.001 0.000 0.288 288 G C -2.513 171.510 174.900 -1.463 0.000 1.373 288 G CA -0.732 43.833 45.100 -0.891 0.000 0.895 288 G HN 0.807 nan 8.290 nan 0.000 0.479 289 Y N -0.929 118.448 120.300 -1.539 0.000 2.521 289 Y HA 0.600 5.151 4.550 0.000 0.000 0.332 289 Y C -0.388 175.001 175.900 -0.852 0.000 1.121 289 Y CA -0.157 57.209 58.100 -1.223 0.000 1.037 289 Y CB 1.981 39.674 38.460 -1.277 0.000 1.330 289 Y HN 1.263 nan 8.280 nan 0.000 0.452 290 G N 3.231 111.095 108.800 -1.559 0.000 2.633 290 G HA2 0.435 4.395 3.960 0.001 0.000 0.299 290 G HA3 0.435 4.395 3.960 0.001 0.000 0.299 290 G C -1.238 173.106 174.900 -0.927 0.000 1.501 290 G CA -0.409 44.007 45.100 -1.139 0.000 0.887 290 G HN 0.829 nan 8.290 nan 0.000 0.561 291 E N 1.233 121.045 120.200 -0.645 0.000 2.389 291 E HA -0.240 4.111 4.350 0.001 0.000 0.243 291 E C 0.436 176.866 176.600 -0.283 0.000 1.154 291 E CA 0.606 56.799 56.400 -0.345 0.000 0.723 291 E CB -0.613 28.939 29.700 -0.247 0.000 1.261 291 E HN 0.707 nan 8.360 nan 0.000 0.390 292 K N -3.611 116.615 120.400 -0.290 0.000 3.407 292 K HA -0.190 4.130 4.320 0.001 0.000 0.312 292 K C -0.312 176.366 176.600 0.130 0.000 1.302 292 K CA 1.246 57.589 56.287 0.093 0.000 0.931 292 K CB -2.158 30.416 32.500 0.124 0.000 1.257 292 K HN 0.280 nan 8.250 nan 0.000 0.454 293 V N 1.566 121.336 119.914 -0.240 0.000 2.384 293 V HA 0.491 4.612 4.120 0.001 0.000 0.287 293 V C 0.157 176.182 176.094 -0.114 0.000 1.020 293 V CA -0.583 61.670 62.300 -0.077 0.000 0.850 293 V CB 0.979 32.685 31.823 -0.195 0.000 0.987 293 V HN 0.108 nan 8.190 nan 0.000 0.436 294 F N 5.205 125.179 119.950 0.040 0.000 2.361 294 F HA 0.538 5.065 4.527 0.001 0.000 0.364 294 F C 0.450 176.216 175.800 -0.056 0.000 1.120 294 F CA -0.697 57.345 58.000 0.069 0.000 1.102 294 F CB 1.004 40.166 39.000 0.270 0.000 1.183 294 F HN 0.268 nan 8.300 nan 0.000 0.476 298 G N 0.548 109.343 108.800 -0.007 0.000 2.320 298 G HA2 -0.276 3.685 3.960 0.001 0.000 0.242 298 G HA3 -0.276 3.685 3.960 0.001 0.000 0.242 298 G C -0.068 174.711 174.900 -0.202 0.000 1.033 298 G CA 0.425 45.441 45.100 -0.141 0.000 0.620 298 G HN 0.720 nan 8.290 nan 0.000 0.517 299 Y N 1.262 121.601 120.300 0.065 0.000 2.326 299 Y HA 0.410 4.960 4.550 0.001 0.000 0.337 299 Y C -0.859 175.076 175.900 0.058 0.000 1.023 299 Y CA -1.844 56.289 58.100 0.056 0.000 1.143 299 Y CB 1.815 40.308 38.460 0.054 0.000 1.183 299 Y HN -0.021 nan 8.280 nan 0.000 0.485 300 P HA -0.256 nan 4.420 nan 0.000 0.216 300 P C 1.550 178.931 177.300 0.135 0.000 1.157 300 P CA 1.480 64.662 63.100 0.136 0.000 0.880 300 P CB 0.193 31.951 31.700 0.098 0.000 0.791 301 V N -0.493 119.496 119.914 0.126 0.000 2.343 301 V HA -0.230 3.891 4.120 0.001 0.000 0.247 301 V C 2.633 178.813 176.094 0.143 0.000 1.051 301 V CA 2.445 64.816 62.300 0.117 0.000 1.036 301 V CB -1.490 30.391 31.823 0.096 0.000 0.654 301 V HN 0.237 nan 8.190 nan 0.000 0.451 302 S N -0.615 115.173 115.700 0.147 0.000 2.383 302 S HA -0.126 4.344 4.470 0.001 0.000 0.227 302 S C 1.943 176.596 174.600 0.088 0.000 1.026 302 S CA 1.489 59.760 58.200 0.118 0.000 0.981 302 S CB -0.101 63.203 63.200 0.172 0.000 0.818 302 S HN 0.334 nan 8.310 nan 0.000 0.472 303 V N 1.186 121.174 119.914 0.122 0.000 2.427 303 V HA -0.072 4.048 4.120 0.001 0.000 0.248 303 V C 1.940 178.082 176.094 0.079 0.000 1.051 303 V CA 1.884 64.251 62.300 0.111 0.000 1.048 303 V CB -0.810 31.079 31.823 0.111 0.000 0.666 303 V HN 0.629 nan 8.190 nan 0.000 0.456 304 F N 1.452 121.353 119.950 -0.082 0.000 2.102 304 F HA -0.124 4.403 4.527 0.000 0.000 0.298 304 F C 2.298 177.889 175.800 -0.348 0.000 1.105 304 F CA 1.521 59.433 58.000 -0.146 0.000 1.239 304 F CB -0.434 38.497 39.000 -0.115 0.000 0.991 304 F HN 0.079 nan 8.300 nan 0.000 0.474 305 A N -0.225 122.313 122.820 -0.470 0.000 1.933 305 A HA -0.220 4.100 4.320 0.001 0.000 0.218 305 A C 2.112 179.232 177.584 -0.773 0.000 1.175 305 A CA 1.769 53.011 52.037 -1.325 0.000 0.628 305 A CB -0.821 17.476 19.000 -1.173 0.000 0.814 305 A HN 0.593 nan 8.150 nan 0.000 0.444 306 Q N -2.054 117.539 119.800 -0.345 0.000 2.167 306 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 306 Q C 1.825 177.723 176.000 -0.170 0.000 0.970 306 Q CA 1.445 57.139 55.803 -0.181 0.000 0.855 306 Q CB -0.223 28.511 28.738 -0.007 0.000 0.911 306 Q HN 0.781 nan 8.270 nan 0.000 0.438 307 F N 1.448 121.202 119.950 -0.328 0.000 2.128 307 F HA -0.119 4.409 4.527 0.000 0.000 0.295 307 F C 1.847 177.376 175.800 -0.452 0.000 1.100 307 F CA 1.129 58.929 58.000 -0.333 0.000 1.260 307 F CB -0.033 38.765 39.000 -0.338 0.000 1.009 307 F HN 0.024 nan 8.300 nan 0.000 0.476 308 N N 0.621 119.051 118.700 -0.450 0.000 2.244 308 N HA -0.117 4.623 4.740 0.001 0.000 0.183 308 N C 1.875 177.125 175.510 -0.432 0.000 1.016 308 N CA 1.445 54.189 53.050 -0.510 0.000 0.866 308 N CB -0.211 37.924 38.487 -0.588 0.000 0.980 308 N HN 0.368 nan 8.380 nan 0.000 0.430 309 L N -1.312 119.642 121.223 -0.448 0.000 2.446 309 L HA 0.095 4.435 4.340 0.001 0.000 0.219 309 L C 1.118 177.728 176.870 -0.434 0.000 1.116 309 L CA 0.526 55.121 54.840 -0.408 0.000 0.844 309 L CB 0.031 41.632 42.059 -0.765 0.000 0.970 309 L HN 0.047 nan 8.230 nan 0.000 0.457 310 F N -2.844 117.006 119.950 -0.167 0.000 2.182 310 F HA 0.066 4.593 4.527 0.000 0.000 0.254 310 F C 1.988 177.683 175.800 -0.175 0.000 0.972 310 F CA 0.025 57.974 58.000 -0.085 0.000 1.182 310 F CB -0.018 38.842 39.000 -0.233 0.000 1.382 310 F HN -0.434 nan 8.300 nan 0.000 0.718 311 V N 1.320 121.089 119.914 -0.242 0.000 2.287 311 V HA -0.329 3.792 4.120 0.001 0.000 0.248 311 V C 2.270 177.863 176.094 -0.834 0.000 1.053 311 V CA 2.352 64.266 62.300 -0.644 0.000 1.027 311 V CB -0.734 30.518 31.823 -0.951 0.000 0.646 311 V HN 0.287 nan 8.190 nan 0.000 0.447 312 K N -0.599 119.069 120.400 -1.220 0.000 2.074 312 K HA -0.259 4.061 4.320 0.001 0.000 0.209 312 K C 2.188 178.364 176.600 -0.706 0.000 1.048 312 K CA 2.041 57.623 56.287 -1.176 0.000 0.926 312 K CB -0.247 31.465 32.500 -1.313 0.000 0.713 312 K HN 0.586 nan 8.250 nan 0.000 0.444 313 H N -0.611 118.298 119.070 -0.268 0.000 2.470 313 H HA 0.063 4.620 4.556 0.001 0.000 0.289 313 H C 2.010 177.275 175.328 -0.105 0.000 1.033 313 H CA 1.097 57.084 56.048 -0.103 0.000 1.331 313 H CB -0.054 29.716 29.762 0.014 0.000 1.414 313 H HN 0.394 nan 8.280 nan 0.000 0.545 314 A N 1.289 124.113 122.820 0.007 0.000 1.873 314 A HA -0.075 4.245 4.320 0.001 0.000 0.215 314 A C 2.621 180.194 177.584 -0.018 0.000 1.186 314 A CA 0.823 52.883 52.037 0.038 0.000 0.616 314 A CB -0.839 18.249 19.000 0.147 0.000 0.823 314 A HN 0.242 nan 8.150 nan 0.000 0.442 315 L N -0.624 120.545 121.223 -0.090 0.000 2.042 315 L HA -0.217 4.123 4.340 0.001 0.000 0.210 315 L C 3.077 179.975 176.870 0.047 0.000 1.076 315 L CA 1.145 55.985 54.840 -0.000 0.000 0.749 315 L CB -0.495 41.571 42.059 0.013 0.000 0.893 315 L HN 0.439 nan 8.230 nan 0.000 0.432 316 A N -0.646 122.121 122.820 -0.087 0.000 1.933 316 A HA -0.145 4.175 4.320 0.001 0.000 0.218 316 A C 1.674 179.132 177.584 -0.209 0.000 1.175 316 A CA 0.966 52.830 52.037 -0.290 0.000 0.628 316 A CB -0.266 18.114 19.000 -1.033 0.000 0.814 316 A HN 0.236 nan 8.150 nan 0.000 0.444 320 G N 1.342 110.062 108.800 -0.132 0.000 2.249 320 G HA2 0.071 4.031 3.960 0.001 0.000 0.273 320 G HA3 0.071 4.031 3.960 0.001 0.000 0.273 320 G C 0.544 175.368 174.900 -0.127 0.000 1.036 320 G CA 0.387 45.428 45.100 -0.097 0.000 0.824 320 G HN 2.326 nan 8.290 nan 0.000 0.504 321 A N -0.851 121.819 122.820 -0.251 0.000 2.511 321 A HA 0.588 4.908 4.320 0.001 0.000 0.242 321 A C 0.474 178.098 177.584 0.067 0.000 1.069 321 A CA 0.786 52.667 52.037 -0.259 0.000 0.763 321 A CB 0.417 19.018 19.000 -0.665 0.000 1.001 321 A HN 0.648 nan 8.150 nan 0.000 0.498 322 Q N 0.849 120.718 119.800 0.115 0.000 2.337 322 Q HA 0.449 4.789 4.340 0.001 0.000 0.266 322 Q C -0.367 175.760 176.000 0.213 0.000 1.023 322 Q CA -0.068 55.842 55.803 0.178 0.000 0.829 322 Q CB 1.043 29.831 28.738 0.083 0.000 1.306 322 Q HN 0.834 nan 8.270 nan 0.000 0.449 323 N N 1.651 120.453 118.700 0.169 0.000 2.727 323 N HA -0.261 4.479 4.740 0.001 0.000 0.251 323 N C -0.835 174.789 175.510 0.189 0.000 1.040 323 N CA 0.827 53.932 53.050 0.092 0.000 0.712 323 N CB -1.049 37.483 38.487 0.076 0.000 0.912 323 N HN 0.624 nan 8.380 nan 0.000 0.545 324 Y N -0.644 119.792 120.300 0.227 0.000 2.468 324 Y HA 0.331 4.881 4.550 0.000 0.000 0.268 324 Y C 0.408 176.513 175.900 0.342 0.000 1.177 324 Y CA -0.336 57.984 58.100 0.368 0.000 1.265 324 Y CB 0.139 38.946 38.460 0.579 0.000 1.103 324 Y HN 0.328 nan 8.280 nan 0.000 0.522 325 E N -0.608 119.566 120.200 -0.043 0.000 2.392 325 E HA 0.594 4.945 4.350 0.001 0.000 0.279 325 E C -1.949 174.633 176.600 -0.029 0.000 0.964 325 E CA -1.256 55.150 56.400 0.009 0.000 0.777 325 E CB 2.213 31.880 29.700 -0.056 0.000 1.249 325 E HN -0.045 nan 8.360 nan 0.000 0.449 326 V N 1.824 121.739 119.914 0.000 0.000 2.417 326 V HA 0.401 4.521 4.120 0.001 0.000 0.291 326 V C -0.180 175.881 176.094 -0.056 0.000 1.024 326 V CA -0.846 61.439 62.300 -0.025 0.000 0.861 326 V CB 1.325 33.137 31.823 -0.018 0.000 0.985 326 V HN 0.560 nan 8.190 nan 0.000 0.436 327 K N 3.261 123.640 120.400 -0.036 0.000 2.185 327 K HA 0.753 5.074 4.320 0.001 0.000 0.269 327 K C -1.228 175.405 176.600 0.054 0.000 0.987 327 K CA -0.535 55.756 56.287 0.005 0.000 0.865 327 K CB 2.217 34.738 32.500 0.035 0.000 1.090 327 K HN 0.477 nan 8.250 nan 0.000 0.450 328 V N 3.047 122.948 119.914 -0.021 0.000 2.656 328 V HA 0.276 4.396 4.120 0.001 0.000 0.307 328 V C -0.228 175.702 176.094 -0.273 0.000 1.051 328 V CA -1.044 61.151 62.300 -0.175 0.000 0.893 328 V CB 1.902 33.433 31.823 -0.486 0.000 0.999 328 V HN 0.650 nan 8.190 nan 0.000 0.426 329 K N 2.901 123.049 120.400 -0.421 0.000 2.276 329 K HA 0.757 5.077 4.320 0.001 0.000 0.283 329 K C -0.512 175.850 176.600 -0.398 0.000 1.044 329 K CA -0.067 55.773 56.287 -0.745 0.000 0.944 329 K CB 1.197 33.211 32.500 -0.811 0.000 1.012 329 K HN 0.951 nan 8.250 nan 0.000 0.472 330 A N 4.550 127.150 122.820 -0.366 0.000 2.574 330 A HA 0.472 4.793 4.320 0.001 0.000 0.297 330 A C -1.252 176.238 177.584 -0.157 0.000 1.062 330 A CA -0.886 51.074 52.037 -0.128 0.000 0.686 330 A CB 0.733 19.749 19.000 0.028 0.000 1.285 330 A HN 0.677 nan 8.150 nan 0.000 0.403 331 I N 1.479 121.992 120.570 -0.094 0.000 2.395 331 I HA 0.272 4.442 4.170 0.001 0.000 0.289 331 I C -0.058 176.022 176.117 -0.061 0.000 1.023 331 I CA -0.274 60.970 61.300 -0.093 0.000 1.350 331 I CB 1.161 39.115 38.000 -0.076 0.000 1.409 331 I HN 0.574 nan 8.210 nan 0.000 0.507 332 L N 6.396 127.583 121.223 -0.060 0.000 2.319 332 L HA 0.163 4.503 4.340 0.001 0.000 0.280 332 L C 1.205 178.067 176.870 -0.013 0.000 1.099 332 L CA 0.627 55.452 54.840 -0.025 0.000 0.828 332 L CB 0.832 42.886 42.059 -0.008 0.000 1.150 332 L HN 0.718 nan 8.230 nan 0.000 0.442 333 Q N 1.833 121.631 119.800 -0.004 0.000 2.137 333 Q HA -0.000 4.340 4.340 0.001 0.000 0.198 333 Q C -0.509 175.493 176.000 0.003 0.000 0.960 333 Q CA 1.070 56.871 55.803 -0.004 0.000 0.847 333 Q CB 0.453 29.189 28.738 -0.002 0.000 0.915 333 Q HN 0.714 nan 8.270 nan 0.000 0.448 334 D N 0.320 120.728 120.400 0.013 0.000 2.477 334 D HA 0.197 4.837 4.640 0.001 0.000 0.234 334 D C -1.190 175.126 176.300 0.027 0.000 1.048 334 D CA -0.575 53.434 54.000 0.016 0.000 0.959 334 D CB 1.259 42.068 40.800 0.015 0.000 1.408 334 D HN 0.024 nan 8.370 nan 0.000 0.496 335 D N 0.739 121.153 120.400 0.023 0.000 2.389 335 D HA 0.253 4.893 4.640 0.001 0.000 0.247 335 D C 0.121 176.434 176.300 0.020 0.000 1.128 335 D CA 0.209 54.226 54.000 0.028 0.000 0.884 335 D CB 1.240 42.050 40.800 0.017 0.000 1.194 335 D HN 0.231 nan 8.370 nan 0.000 0.441 336 I N 3.851 124.432 120.570 0.018 0.000 2.460 336 I HA 0.171 4.341 4.170 0.001 0.000 0.277 336 I C -2.236 173.843 176.117 -0.062 0.000 1.057 336 I CA -1.936 59.353 61.300 -0.019 0.000 1.179 336 I CB 1.411 39.397 38.000 -0.024 0.000 1.329 336 I HN -0.035 nan 8.210 nan 0.000 0.478 337 P HA 0.179 nan 4.420 nan 0.000 0.271 337 P C -0.598 176.659 177.300 -0.072 0.000 1.216 337 P CA -0.026 63.042 63.100 -0.053 0.000 0.776 337 P CB 1.127 32.811 31.700 -0.027 0.000 0.881 338 S N 1.006 116.653 115.700 -0.087 0.000 2.548 338 S HA 0.264 4.735 4.470 0.001 0.000 0.276 338 S C -0.664 173.900 174.600 -0.059 0.000 1.129 338 S CA -0.703 57.441 58.200 -0.093 0.000 0.931 338 S CB 1.663 64.760 63.200 -0.172 0.000 1.068 338 S HN 0.459 nan 8.310 nan 0.000 0.480 339 Q N 2.226 122.006 119.800 -0.034 0.000 2.313 339 Q HA 0.346 4.686 4.340 0.001 0.000 0.266 339 Q C -0.887 175.108 176.000 -0.009 0.000 0.989 339 Q CA -0.182 55.614 55.803 -0.011 0.000 0.890 339 Q CB 0.425 29.168 28.738 0.008 0.000 1.200 339 Q HN 0.589 nan 8.270 nan 0.000 0.396 340 L N 2.849 124.071 121.223 -0.002 0.000 2.426 340 L HA 0.174 4.515 4.340 0.001 0.000 0.271 340 L C 1.310 178.197 176.870 0.028 0.000 1.169 340 L CA 0.890 55.736 54.840 0.010 0.000 0.836 340 L CB 0.523 42.588 42.059 0.010 0.000 1.112 340 L HN 1.111 nan 8.230 nan 0.000 0.465 341 G N 1.775 110.602 108.800 0.044 0.000 2.176 341 G HA2 -0.207 3.753 3.960 0.001 0.000 0.253 341 G HA3 -0.207 3.753 3.960 0.001 0.000 0.253 341 G C 0.146 175.097 174.900 0.084 0.000 0.979 341 G CA -0.390 44.747 45.100 0.061 0.000 0.641 341 G HN 0.455 nan 8.290 nan 0.000 0.530 342 R N -0.638 119.910 120.500 0.080 0.000 2.534 342 R HA 0.461 4.802 4.340 0.001 0.000 0.301 342 R C -1.253 175.121 176.300 0.123 0.000 0.961 342 R CA -1.062 55.102 56.100 0.107 0.000 0.871 342 R CB 1.143 31.489 30.300 0.076 0.000 1.170 342 R HN 0.213 nan 8.270 nan 0.000 0.446 343 Y N 3.123 123.449 120.300 0.044 0.000 2.504 343 Y HA 0.106 4.656 4.550 0.000 0.000 0.351 343 Y C 0.012 175.923 175.900 0.019 0.000 0.988 343 Y CA -0.192 57.924 58.100 0.027 0.000 1.239 343 Y CB 0.767 39.239 38.460 0.019 0.000 1.128 343 Y HN 0.347 nan 8.280 nan 0.000 0.525 344 E N 6.840 126.951 120.200 -0.148 0.000 2.223 344 E HA 0.021 4.372 4.350 0.001 0.000 0.282 344 E C -1.272 175.343 176.600 0.024 0.000 1.046 344 E CA -0.318 56.060 56.400 -0.037 0.000 0.857 344 E CB 0.883 30.528 29.700 -0.090 0.000 1.055 344 E HN 0.607 nan 8.360 nan 0.000 0.409 345 F N 4.830 124.785 119.950 0.007 0.000 2.350 345 F HA 0.245 4.772 4.527 0.000 0.000 0.365 345 F C -0.603 175.253 175.800 0.094 0.000 1.122 345 F CA -0.790 57.242 58.000 0.053 0.000 1.139 345 F CB 0.378 39.387 39.000 0.015 0.000 1.220 345 F HN 0.242 nan 8.300 nan 0.000 0.499 346 I N 6.263 126.731 120.570 -0.171 0.000 2.362 346 I HA 0.261 4.431 4.170 0.001 0.000 0.289 346 I C -0.266 175.785 176.117 -0.110 0.000 0.994 346 I CA -0.926 60.335 61.300 -0.066 0.000 1.158 346 I CB 1.615 39.598 38.000 -0.028 0.000 1.315 346 I HN 0.514 nan 8.210 nan 0.000 0.451 347 K N 6.064 126.475 120.400 0.019 0.000 2.322 347 K HA 0.518 4.838 4.320 0.001 0.000 0.283 347 K C -0.614 176.020 176.600 0.057 0.000 1.042 347 K CA -0.260 56.081 56.287 0.089 0.000 0.958 347 K CB 1.289 33.900 32.500 0.184 0.000 0.984 347 K HN 0.343 nan 8.250 nan 0.000 0.473 348 I N 3.036 123.622 120.570 0.026 0.000 2.545 348 I HA 0.159 4.330 4.170 0.001 0.000 0.292 348 I C -0.941 175.194 176.117 0.029 0.000 1.040 348 I CA -0.830 60.480 61.300 0.017 0.000 1.068 348 I CB 1.450 39.433 38.000 -0.028 0.000 1.251 348 I HN 0.605 nan 8.210 nan 0.000 0.424 349 Y N 6.471 126.752 120.300 -0.031 0.000 2.385 349 Y HA 0.299 4.849 4.550 0.000 0.000 0.341 349 Y C -0.791 175.109 175.900 0.001 0.000 0.965 349 Y CA -0.556 57.526 58.100 -0.030 0.000 1.180 349 Y CB 0.820 39.262 38.460 -0.031 0.000 1.139 349 Y HN 0.498 nan 8.280 nan 0.000 0.502 350 Y N 7.001 126.987 120.300 -0.524 0.000 2.350 350 Y HA 0.391 4.941 4.550 0.000 0.000 0.340 350 Y C -0.789 174.830 175.900 -0.469 0.000 1.006 350 Y CA -0.539 57.333 58.100 -0.380 0.000 1.166 350 Y CB 0.504 38.780 38.460 -0.307 0.000 1.168 350 Y HN 0.690 nan 8.280 nan 0.000 0.502 351 E N 3.889 123.576 120.200 -0.854 0.000 2.352 351 E HA 0.310 4.661 4.350 0.001 0.000 0.280 351 E C -1.131 175.098 176.600 -0.619 0.000 0.930 351 E CA -1.050 54.930 56.400 -0.701 0.000 0.765 351 E CB 0.966 30.529 29.700 -0.228 0.000 1.219 351 E HN 0.812 nan 8.360 nan 0.000 0.434 352 N N 1.652 120.052 118.700 -0.500 0.000 2.738 352 N HA -0.226 4.514 4.740 0.001 0.000 0.249 352 N C 0.604 175.939 175.510 -0.291 0.000 1.047 352 N CA 0.434 53.309 53.050 -0.293 0.000 0.707 352 N CB -1.181 37.203 38.487 -0.172 0.000 0.937 352 N HN 1.115 nan 8.380 nan 0.000 0.545 353 G N -0.578 107.989 108.800 -0.389 0.000 2.203 353 G HA2 -0.304 3.656 3.960 0.001 0.000 0.263 353 G HA3 -0.304 3.656 3.960 0.001 0.000 0.263 353 G C -0.009 174.837 174.900 -0.090 0.000 1.012 353 G CA 0.766 45.809 45.100 -0.096 0.000 0.749 353 G HN 0.561 nan 8.290 nan 0.000 0.512 354 I N 0.220 120.634 120.570 -0.261 0.000 2.499 354 I HA 0.604 4.774 4.170 0.001 0.000 0.288 354 I C 0.330 176.404 176.117 -0.071 0.000 1.048 354 I CA -0.763 60.465 61.300 -0.121 0.000 1.062 354 I CB 2.164 40.093 38.000 -0.118 0.000 1.238 354 I HN 0.209 nan 8.210 nan 0.000 0.426 355 A N 6.633 129.470 122.820 0.027 0.000 2.391 355 A HA 0.484 4.804 4.320 0.001 0.000 0.316 355 A C -0.000 177.602 177.584 0.030 0.000 1.381 355 A CA -0.368 51.702 52.037 0.055 0.000 0.998 355 A CB 0.091 19.116 19.000 0.041 0.000 1.147 355 A HN 0.763 nan 8.150 nan 0.000 0.545 356 R N 3.230 123.759 120.500 0.049 0.000 2.221 356 R HA 0.442 4.782 4.340 0.001 0.000 0.327 356 R C -1.027 175.312 176.300 0.065 0.000 1.033 356 R CA -0.346 55.788 56.100 0.056 0.000 0.887 356 R CB 0.680 31.027 30.300 0.078 0.000 1.057 356 R HN 0.426 nan 8.270 nan 0.000 0.455 357 V N 7.158 127.099 119.914 0.044 0.000 2.470 357 V HA 0.114 4.234 4.120 0.001 0.000 0.276 357 V C 0.361 176.480 176.094 0.042 0.000 1.040 357 V CA -0.166 62.159 62.300 0.042 0.000 1.008 357 V CB 0.878 32.720 31.823 0.033 0.000 0.990 357 V HN 0.650 nan 8.190 nan 0.000 0.477 358 I N 7.436 128.038 120.570 0.052 0.000 2.322 358 I HA 0.266 4.437 4.170 0.001 0.000 0.292 358 I C 0.523 176.665 176.117 0.042 0.000 1.060 358 I CA -0.006 61.321 61.300 0.045 0.000 1.309 358 I CB 0.546 38.581 38.000 0.059 0.000 1.415 358 I HN 0.536 nan 8.210 nan 0.000 0.492 359 K N 6.655 127.072 120.400 0.028 0.000 2.185 359 K HA 0.733 5.053 4.320 0.001 0.000 0.269 359 K C -0.614 175.999 176.600 0.020 0.000 0.987 359 K CA -0.870 55.433 56.287 0.026 0.000 0.865 359 K CB 2.601 35.111 32.500 0.017 0.000 1.090 359 K HN 0.450 nan 8.250 nan 0.000 0.450 360 K N 1.225 121.640 120.400 0.025 0.000 2.078 360 K HA 0.379 4.699 4.320 0.001 0.000 0.250 360 K C -1.069 175.538 176.600 0.012 0.000 0.774 360 K CA -0.616 55.679 56.287 0.013 0.000 0.630 360 K CB 1.477 33.984 32.500 0.011 0.000 1.548 360 K HN 0.496 nan 8.250 nan 0.000 0.424 361 K N -1.834 118.566 120.400 -0.001 0.000 2.208 361 K HA 0.615 4.936 4.320 0.001 0.000 0.240 361 K C -0.502 176.082 176.600 -0.027 0.000 1.088 361 K CA -0.269 56.008 56.287 -0.016 0.000 0.902 361 K CB 1.759 34.239 32.500 -0.033 0.000 1.355 361 K HN 0.688 nan 8.250 nan 0.000 0.526 362 G N -0.411 108.345 108.800 -0.073 0.000 2.613 362 G HA2 -0.139 3.822 3.960 0.001 0.000 0.199 362 G HA3 -0.139 3.822 3.960 0.001 0.000 0.199 362 G C 0.046 174.832 174.900 -0.189 0.000 0.991 362 G CA 0.334 45.375 45.100 -0.097 0.000 0.756 362 G HN 0.427 nan 8.290 nan 0.000 0.515 363 S N -0.193 115.342 115.700 -0.274 0.000 3.078 363 S HA 0.473 4.943 4.470 0.001 0.000 0.248 363 S C 1.085 175.279 174.600 -0.676 0.000 0.857 363 S CA 1.305 59.201 58.200 -0.506 0.000 1.139 363 S CB -0.403 62.635 63.200 -0.271 0.000 1.186 363 S HN 2.206 nan 8.310 nan 0.000 0.567 364 G N 3.070 111.595 108.800 -0.459 0.000 2.351 364 G HA2 -0.214 3.746 3.960 0.001 0.000 0.297 364 G HA3 -0.214 3.746 3.960 0.001 0.000 0.297 364 G C -0.072 174.825 174.900 -0.005 0.000 1.054 364 G CA 0.350 45.414 45.100 -0.059 0.000 1.123 364 G HN 1.271 nan 8.290 nan 0.000 0.512 365 I N -1.327 119.222 120.570 -0.035 0.000 2.282 365 I HA 0.388 4.558 4.170 0.001 0.000 0.290 365 I C 1.366 177.481 176.117 -0.002 0.000 1.090 365 I CA -1.208 60.081 61.300 -0.019 0.000 1.231 365 I CB 0.877 38.855 38.000 -0.037 0.000 1.434 365 I HN 0.110 nan 8.210 nan 0.000 0.487 366 L N 4.768 125.995 121.223 0.007 0.000 2.263 366 L HA -0.183 4.157 4.340 0.001 0.000 0.216 366 L C 2.465 179.324 176.870 -0.018 0.000 1.111 366 L CA 2.330 57.168 54.840 -0.004 0.000 0.773 366 L CB -0.173 41.890 42.059 0.006 0.000 0.906 366 L HN 0.955 nan 8.230 nan 0.000 0.439 367 S N -1.248 114.445 115.700 -0.012 0.000 2.423 367 S HA -0.150 4.321 4.470 0.001 0.000 0.231 367 S C 2.106 176.701 174.600 -0.008 0.000 1.014 367 S CA 1.084 59.277 58.200 -0.012 0.000 0.965 367 S CB -0.476 62.717 63.200 -0.013 0.000 0.785 367 S HN 0.659 nan 8.310 nan 0.000 0.495 368 S N 1.906 117.605 115.700 -0.002 0.000 2.402 368 S HA 0.042 4.512 4.470 0.001 0.000 0.229 368 S C 1.725 176.339 174.600 0.022 0.000 1.021 368 S CA 0.690 58.900 58.200 0.017 0.000 0.974 368 S CB -0.729 62.490 63.200 0.032 0.000 0.800 368 S HN 0.328 nan 8.310 nan 0.000 0.484 369 L N 0.682 121.883 121.223 -0.037 0.000 2.083 369 L HA 0.097 4.438 4.340 0.001 0.000 0.209 369 L C 2.310 179.160 176.870 -0.033 0.000 1.083 369 L CA 1.192 55.948 54.840 -0.139 0.000 0.752 369 L CB -1.075 40.794 42.059 -0.317 0.000 0.899 369 L HN 0.288 nan 8.230 nan 0.000 0.433 370 L N -0.943 120.274 121.223 -0.011 0.000 2.093 370 L HA -0.057 4.283 4.340 0.001 0.000 0.208 370 L C 2.390 179.299 176.870 0.064 0.000 1.085 370 L CA 1.792 56.648 54.840 0.027 0.000 0.755 370 L CB -1.182 40.880 42.059 0.006 0.000 0.904 370 L HN 0.226 nan 8.230 nan 0.000 0.435 371 A N -1.547 121.299 122.820 0.044 0.000 2.208 371 A HA 0.133 4.453 4.320 0.001 0.000 0.209 371 A C 1.180 178.836 177.584 0.120 0.000 1.161 371 A CA 0.577 52.624 52.037 0.016 0.000 0.782 371 A CB -0.545 18.436 19.000 -0.032 0.000 0.816 371 A HN 0.414 nan 8.150 nan 0.000 0.477 372 S N -1.337 114.482 115.700 0.199 0.000 2.651 372 S HA 0.510 4.980 4.470 0.001 0.000 0.291 372 S C 0.235 174.915 174.600 0.133 0.000 1.141 372 S CA -0.614 57.719 58.200 0.222 0.000 1.027 372 S CB 1.434 64.764 63.200 0.217 0.000 1.043 372 S HN 0.159 nan 8.310 nan 0.000 0.530 373 N N -0.146 118.418 118.700 -0.226 0.000 2.193 373 N HA 0.467 5.207 4.740 0.001 0.000 0.210 373 N C -0.262 174.655 175.510 -0.988 0.000 1.215 373 N CA 0.592 53.368 53.050 -0.457 0.000 0.901 373 N CB 1.152 39.375 38.487 -0.440 0.000 1.060 373 N HN 0.936 nan 8.380 nan 0.000 0.508 374 A N -0.532 121.544 122.820 -1.241 0.000 2.483 374 A HA 0.553 4.873 4.320 0.001 0.000 0.294 374 A C -2.159 175.326 177.584 -0.165 0.000 1.077 374 A CA -0.701 50.947 52.037 -0.648 0.000 0.633 374 A CB 0.382 19.173 19.000 -0.349 0.000 1.318 374 A HN 0.140 nan 8.150 nan 0.000 0.455 375 Y N -1.703 118.535 120.300 -0.104 0.000 2.571 375 Y HA 0.827 5.378 4.550 0.000 0.000 0.341 375 Y C -1.286 174.509 175.900 -0.174 0.000 1.076 375 Y CA -1.416 56.555 58.100 -0.215 0.000 1.029 375 Y CB 1.354 39.492 38.460 -0.537 0.000 1.308 375 Y HN 1.031 nan 8.280 nan 0.000 0.461 376 L N 2.003 123.192 121.223 -0.058 0.000 2.346 376 L HA 0.637 4.977 4.340 0.001 0.000 0.276 376 L C -1.186 175.697 176.870 0.021 0.000 1.006 376 L CA -0.629 54.200 54.840 -0.019 0.000 0.817 376 L CB 2.142 44.211 42.059 0.017 0.000 1.272 376 L HN 0.829 nan 8.230 nan 0.000 0.421 377 E N 5.410 125.644 120.200 0.055 0.000 2.158 377 E HA 0.498 4.849 4.350 0.001 0.000 0.271 377 E C -1.119 175.384 176.600 -0.161 0.000 0.911 377 E CA -0.271 56.095 56.400 -0.057 0.000 0.767 377 E CB 1.948 31.711 29.700 0.105 0.000 1.120 377 E HN 0.529 nan 8.360 nan 0.000 0.405 378 I N 5.132 125.480 120.570 -0.371 0.000 2.354 378 I HA 0.289 4.460 4.170 0.001 0.000 0.286 378 I C -2.251 173.557 176.117 -0.515 0.000 1.007 378 I CA -2.471 58.633 61.300 -0.327 0.000 1.167 378 I CB 1.134 38.917 38.000 -0.361 0.000 1.320 378 I HN 0.217 nan 8.210 nan 0.000 0.458 379 P HA 0.050 nan 4.420 nan 0.000 0.271 379 P C 0.245 177.536 177.300 -0.015 0.000 1.238 379 P CA -0.031 63.014 63.100 -0.092 0.000 0.794 379 P CB 0.751 32.511 31.700 0.101 0.000 0.959 380 E N 0.357 120.634 120.200 0.129 0.000 2.150 380 E HA -0.165 4.185 4.350 0.001 0.000 0.193 380 E C 1.021 177.650 176.600 0.049 0.000 0.985 380 E CA 1.378 57.838 56.400 0.099 0.000 0.814 380 E CB -0.495 29.290 29.700 0.141 0.000 0.752 380 E HN 0.562 nan 8.360 nan 0.000 0.466 381 D N -0.150 120.282 120.400 0.054 0.000 2.324 381 D HA -0.016 4.625 4.640 0.001 0.000 0.235 381 D C -0.129 176.183 176.300 0.020 0.000 1.095 381 D CA 0.051 54.074 54.000 0.038 0.000 0.871 381 D CB 0.096 40.926 40.800 0.049 0.000 0.906 381 D HN -0.049 nan 8.370 nan 0.000 0.522 382 S N -0.346 115.347 115.700 -0.011 0.000 2.473 382 S HA 0.297 4.767 4.470 0.001 0.000 0.307 382 S C 0.368 174.913 174.600 -0.091 0.000 1.094 382 S CA -0.654 57.517 58.200 -0.048 0.000 1.070 382 S CB 1.580 64.723 63.200 -0.094 0.000 1.019 382 S HN -0.032 nan 8.310 nan 0.000 0.480 383 E N 2.716 122.873 120.200 -0.072 0.000 2.478 383 E HA 0.398 4.748 4.350 0.001 0.000 0.194 383 E C 0.858 177.385 176.600 -0.123 0.000 1.045 383 E CA 0.524 56.880 56.400 -0.073 0.000 0.868 383 E CB 0.372 30.053 29.700 -0.031 0.000 0.885 383 E HN 0.919 nan 8.360 nan 0.000 0.505 384 G N -0.423 108.245 108.800 -0.221 0.000 2.347 384 G HA2 -0.006 3.954 3.960 0.001 0.000 0.477 384 G HA3 -0.006 3.954 3.960 0.001 0.000 0.477 384 G C -1.769 172.989 174.900 -0.238 0.000 1.349 384 G CA -1.192 43.709 45.100 -0.332 0.000 1.000 384 G HN -0.015 nan 8.290 nan 0.000 0.605 385 Y N -0.046 120.247 120.300 -0.012 0.000 2.446 385 Y HA 0.818 5.368 4.550 0.001 0.000 0.338 385 Y C 1.009 176.902 175.900 -0.012 0.000 1.055 385 Y CA -1.194 56.899 58.100 -0.012 0.000 1.101 385 Y CB 1.594 40.044 38.460 -0.017 0.000 1.221 385 Y HN 0.678 nan 8.280 nan 0.000 0.460 386 R N 1.081 121.678 120.500 0.162 0.000 2.532 386 R HA 0.503 4.844 4.340 0.001 0.000 0.272 386 R C -0.147 176.187 176.300 0.056 0.000 1.032 386 R CA -1.111 55.035 56.100 0.078 0.000 1.089 386 R CB 0.695 31.025 30.300 0.050 0.000 1.098 386 R HN 0.656 nan 8.270 nan 0.000 0.526 387 R N 0.654 121.172 120.500 0.031 0.000 2.537 387 R HA 0.287 4.628 4.340 0.001 0.000 0.280 387 R C 0.216 176.515 176.300 -0.003 0.000 1.058 387 R CA 0.544 56.651 56.100 0.012 0.000 1.057 387 R CB 0.326 30.630 30.300 0.006 0.000 0.973 387 R HN 0.815 nan 8.270 nan 0.000 0.438 388 G N 1.550 110.338 108.800 -0.020 0.000 2.313 388 G HA2 -0.267 3.694 3.960 0.001 0.000 0.215 388 G HA3 -0.267 3.694 3.960 0.001 0.000 0.215 388 G C -0.099 174.770 174.900 -0.052 0.000 1.023 388 G CA -0.049 45.032 45.100 -0.032 0.000 0.626 388 G HN 0.665 nan 8.290 nan 0.000 0.503 389 E N 1.848 122.017 120.200 -0.052 0.000 2.414 389 E HA 0.282 4.632 4.350 0.001 0.000 0.263 389 E C 0.092 176.601 176.600 -0.151 0.000 1.000 389 E CA 0.131 56.475 56.400 -0.095 0.000 0.914 389 E CB 0.468 30.110 29.700 -0.097 0.000 0.948 389 E HN 0.548 nan 8.360 nan 0.000 0.444 390 E N 1.526 121.613 120.200 -0.188 0.000 2.338 390 E HA 0.198 4.549 4.350 0.001 0.000 0.272 390 E C -0.341 176.042 176.600 -0.363 0.000 1.029 390 E CA -0.350 55.889 56.400 -0.269 0.000 0.872 390 E CB 1.208 30.739 29.700 -0.282 0.000 1.015 390 E HN 0.242 nan 8.360 nan 0.000 0.417 391 V N -0.391 119.276 119.914 -0.412 0.000 3.040 391 V HA 0.565 4.685 4.120 0.001 0.000 0.312 391 V C -1.432 174.371 176.094 -0.485 0.000 1.115 391 V CA -1.235 60.831 62.300 -0.389 0.000 0.998 391 V CB 1.176 32.849 31.823 -0.249 0.000 1.042 391 V HN 0.606 nan 8.190 nan 0.000 0.433 392 W N 3.230 124.440 121.300 -0.150 0.000 2.391 392 W HA 0.843 5.503 4.660 0.000 0.000 0.311 392 W C -0.013 176.413 176.519 -0.155 0.000 1.087 392 W CA -0.489 56.771 57.345 -0.141 0.000 1.209 392 W CB 1.553 30.944 29.460 -0.115 0.000 1.273 392 W HN 0.848 nan 8.180 nan 0.000 0.482 393 I N -0.523 120.033 120.570 -0.023 0.000 2.892 393 I HA 0.786 4.956 4.170 0.001 0.000 0.306 393 I C -0.522 175.451 176.117 -0.240 0.000 1.078 393 I CA -1.050 60.151 61.300 -0.164 0.000 1.032 393 I CB 2.395 40.269 38.000 -0.210 0.000 1.229 393 I HN 0.055 nan 8.210 nan 0.000 0.435 394 T N 5.025 119.312 114.554 -0.445 0.000 2.779 394 T HA 0.517 4.867 4.350 0.001 0.000 0.280 394 T C -0.016 174.491 174.700 -0.321 0.000 0.987 394 T CA -0.479 61.353 62.100 -0.445 0.000 0.966 394 T CB 1.119 69.534 68.868 -0.756 0.000 0.933 394 T HN 0.365 nan 8.240 nan 0.000 0.442 395 L N 3.406 124.542 121.223 -0.145 0.000 2.439 395 L HA 0.270 4.610 4.340 0.001 0.000 0.269 395 L C 0.471 177.487 176.870 0.243 0.000 1.179 395 L CA -0.808 54.009 54.840 -0.038 0.000 0.828 395 L CB 0.127 42.162 42.059 -0.039 0.000 1.106 395 L HN 0.553 nan 8.230 nan 0.000 0.467 396 Y N 0.000 120.418 120.300 0.196 0.000 2.660 396 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 396 Y CA 0.000 58.292 58.100 0.320 0.000 1.940 396 Y CB 0.000 38.665 38.460 0.342 0.000 1.050 396 Y HN 0.000 nan 8.280 nan 0.000 0.758