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 2z3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 2 G N 0.356 109.188 108.800 0.054 0.000 2.662 2 G HA2 0.267 4.225 3.960 -0.003 0.000 0.686 2 G HA3 0.267 4.225 3.960 -0.003 0.000 0.686 2 G C -1.287 173.718 174.900 0.174 0.000 1.271 2 G CA -0.170 44.982 45.100 0.087 0.000 0.816 2 G HN 1.585 nan 8.290 nan 0.000 0.608 3 F N 1.411 121.346 119.950 -0.027 0.000 2.722 3 F HA 0.699 5.241 4.527 0.026 0.000 0.336 3 F C -0.170 175.639 175.800 0.016 0.000 1.216 3 F CA -0.824 57.144 58.000 -0.054 0.000 1.065 3 F CB 1.410 40.329 39.000 -0.135 0.000 1.325 3 F HN 0.635 nan 8.300 nan 0.000 0.524 4 R N 3.786 124.122 120.500 -0.273 0.000 2.750 4 R HA 0.406 4.744 4.340 -0.003 0.000 0.281 4 R C -0.831 175.456 176.300 -0.021 0.000 0.972 4 R CA -1.179 54.887 56.100 -0.057 0.000 0.912 4 R CB 2.534 32.803 30.300 -0.053 0.000 1.187 4 R HN 0.520 nan 8.270 nan 0.000 0.464 5 K N 2.515 123.003 120.400 0.146 0.000 2.412 5 K HA 0.089 4.407 4.320 -0.003 0.000 0.284 5 K C -0.014 176.541 176.600 -0.075 0.000 1.046 5 K CA 0.387 56.690 56.287 0.027 0.000 0.999 5 K CB 0.586 33.019 32.500 -0.112 0.000 0.941 5 K HN 0.485 nan 8.250 nan 0.000 0.474 6 M N 2.467 121.986 119.600 -0.134 0.000 2.327 6 M HA 0.370 4.848 4.480 -0.003 0.000 0.298 6 M C -1.212 174.934 176.300 -0.256 0.000 1.065 6 M CA -0.406 54.788 55.300 -0.177 0.000 0.916 6 M CB 1.853 34.329 32.600 -0.206 0.000 1.630 6 M HN 0.625 nan 8.290 nan 0.000 0.442 7 A N 3.407 126.100 122.820 -0.211 0.000 2.269 7 A HA 0.775 5.093 4.320 -0.003 0.000 0.319 7 A C -1.087 176.350 177.584 -0.246 0.000 1.110 7 A CA -0.508 51.391 52.037 -0.231 0.000 0.847 7 A CB 0.490 19.420 19.000 -0.118 0.000 1.161 7 A HN 0.765 nan 8.150 nan 0.000 0.497 8 F N 0.555 120.458 119.950 -0.079 0.000 2.418 8 F HA 0.391 4.929 4.527 0.017 0.000 0.341 8 F C -1.650 174.225 175.800 0.126 0.000 1.120 8 F CA -1.426 56.593 58.000 0.033 0.000 1.232 8 F CB 0.234 39.277 39.000 0.072 0.000 1.175 8 F HN 0.306 nan 8.300 nan 0.000 0.569 9 P HA 0.006 nan 4.420 nan 0.000 0.266 9 P C -0.009 177.466 177.300 0.292 0.000 1.193 9 P CA 0.304 63.543 63.100 0.231 0.000 0.770 9 P CB 0.543 32.348 31.700 0.175 0.000 0.836 10 S N 0.120 115.949 115.700 0.215 0.000 2.539 10 S HA 0.124 4.592 4.470 -0.003 0.000 0.221 10 S C 1.911 176.534 174.600 0.039 0.000 0.987 10 S CA 0.266 58.582 58.200 0.193 0.000 0.929 10 S CB -0.498 62.835 63.200 0.222 0.000 0.832 10 S HN 0.484 nan 8.310 nan 0.000 0.492 11 G N 2.564 111.392 108.800 0.046 0.000 2.432 11 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.219 11 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.219 11 G C 1.464 176.348 174.900 -0.026 0.000 1.135 11 G CA 0.559 45.668 45.100 0.014 0.000 0.767 11 G HN 0.541 nan 8.290 nan 0.000 0.550 12 K N -0.191 120.175 120.400 -0.056 0.000 2.217 12 K HA 0.058 4.376 4.320 -0.003 0.000 0.202 12 K C 2.405 178.937 176.600 -0.113 0.000 1.051 12 K CA 0.645 56.885 56.287 -0.077 0.000 0.952 12 K CB 0.035 32.482 32.500 -0.088 0.000 0.736 12 K HN 0.254 nan 8.250 nan 0.000 0.453 13 V N 1.305 121.089 119.914 -0.216 0.000 2.649 13 V HA -0.127 3.991 4.120 -0.003 0.000 0.248 13 V C 1.720 177.772 176.094 -0.070 0.000 1.054 13 V CA 1.365 63.544 62.300 -0.201 0.000 1.073 13 V CB -0.251 31.207 31.823 -0.609 0.000 0.699 13 V HN 0.272 nan 8.190 nan 0.000 0.463 14 E N 0.977 121.150 120.200 -0.047 0.000 2.110 14 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 14 E C 2.231 178.845 176.600 0.022 0.000 0.988 14 E CA 1.266 57.671 56.400 0.009 0.000 0.804 14 E CB -0.430 29.285 29.700 0.025 0.000 0.745 14 E HN 0.624 nan 8.360 nan 0.000 0.458 15 G N -0.062 108.740 108.800 0.003 0.000 2.708 15 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.210 15 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.210 15 G C 1.123 176.026 174.900 0.006 0.000 1.141 15 G CA 0.554 45.656 45.100 0.003 0.000 0.788 15 G HN 0.295 nan 8.290 nan 0.000 0.531 16 C N 0.331 119.643 119.300 0.020 0.000 3.183 16 C HA 0.452 4.910 4.460 -0.003 0.000 0.285 16 C C 0.492 175.545 174.990 0.106 0.000 1.313 16 C CA -0.898 58.144 59.018 0.039 0.000 1.711 16 C CB -0.671 27.053 27.740 -0.027 0.000 2.135 16 C HN 0.233 nan 8.230 nan 0.000 0.651 17 M N 2.483 122.138 119.600 0.092 0.000 2.146 17 M HA 0.476 4.954 4.480 -0.003 0.000 0.357 17 M C -0.004 176.353 176.300 0.095 0.000 1.261 17 M CA 0.161 55.505 55.300 0.073 0.000 1.106 17 M CB 0.587 33.216 32.600 0.049 0.000 1.612 17 M HN 0.225 nan 8.290 nan 0.000 0.470 18 V N 1.492 121.439 119.914 0.055 0.000 3.164 18 V HA 0.701 4.819 4.120 -0.003 0.000 0.313 18 V C -0.925 175.155 176.094 -0.024 0.000 1.188 18 V CA -0.972 61.331 62.300 0.005 0.000 1.058 18 V CB 2.100 33.880 31.823 -0.073 0.000 1.110 18 V HN 0.868 nan 8.190 nan 0.000 0.453 19 Q N 0.256 120.029 119.800 -0.045 0.000 2.337 19 Q HA 0.743 5.081 4.340 -0.003 0.000 0.266 19 Q C -1.878 174.091 176.000 -0.051 0.000 1.023 19 Q CA -0.657 55.126 55.803 -0.033 0.000 0.829 19 Q CB 2.212 30.943 28.738 -0.012 0.000 1.306 19 Q HN 0.794 nan 8.270 nan 0.000 0.449 20 V N 3.113 123.004 119.914 -0.040 0.000 2.487 20 V HA 0.497 4.615 4.120 -0.003 0.000 0.298 20 V C -0.587 175.510 176.094 0.005 0.000 1.028 20 V CA -0.578 61.707 62.300 -0.025 0.000 0.860 20 V CB 1.949 33.748 31.823 -0.041 0.000 0.991 20 V HN 0.861 nan 8.190 nan 0.000 0.427 21 T N 3.258 117.824 114.554 0.020 0.000 2.824 21 T HA 0.448 4.796 4.350 -0.003 0.000 0.282 21 T C -0.816 173.884 174.700 0.001 0.000 0.993 21 T CA -0.372 61.734 62.100 0.011 0.000 0.967 21 T CB 1.438 70.304 68.868 -0.004 0.000 0.960 21 T HN 0.764 nan 8.240 nan 0.000 0.441 22 C N 3.608 122.891 119.300 -0.028 0.000 2.383 22 C HA 0.744 5.202 4.460 -0.003 0.000 0.330 22 C C 1.332 176.261 174.990 -0.102 0.000 1.168 22 C CA 0.894 59.831 59.018 -0.134 0.000 1.374 22 C CB -0.892 26.741 27.740 -0.178 0.000 2.014 22 C HN 1.263 nan 8.230 nan 0.000 0.439 23 G N 5.312 114.041 108.800 -0.118 0.000 2.602 23 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.310 23 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.310 23 G C 0.946 175.821 174.900 -0.042 0.000 1.183 23 G CA 1.389 46.443 45.100 -0.077 0.000 0.979 23 G HN 1.711 nan 8.290 nan 0.000 0.545 24 T N -1.953 112.586 114.554 -0.025 0.000 3.069 24 T HA 0.475 4.823 4.350 -0.003 0.000 0.252 24 T C 0.810 175.514 174.700 0.008 0.000 1.053 24 T CA 1.337 63.432 62.100 -0.007 0.000 0.964 24 T CB 0.234 69.100 68.868 -0.004 0.000 1.005 24 T HN 0.734 nan 8.240 nan 0.000 0.532 25 T N 2.816 117.376 114.554 0.010 0.000 2.771 25 T HA 0.526 4.874 4.350 -0.003 0.000 0.291 25 T C -0.446 174.270 174.700 0.027 0.000 0.954 25 T CA -0.233 61.886 62.100 0.033 0.000 1.045 25 T CB 1.411 70.313 68.868 0.056 0.000 0.917 25 T HN 0.165 nan 8.240 nan 0.000 0.484 26 T N 4.502 119.077 114.554 0.036 0.000 2.861 26 T HA 0.727 5.075 4.350 -0.003 0.000 0.287 26 T C -0.886 173.834 174.700 0.034 0.000 1.003 26 T CA -0.680 61.437 62.100 0.030 0.000 0.977 26 T CB 0.912 69.799 68.868 0.032 0.000 0.996 26 T HN 0.522 nan 8.240 nan 0.000 0.448 27 L N 0.762 121.989 121.223 0.007 0.000 2.828 27 L HA 0.706 5.044 4.340 -0.003 0.000 0.264 27 L C -1.050 175.793 176.870 -0.045 0.000 1.106 27 L CA -1.138 53.691 54.840 -0.018 0.000 0.955 27 L CB 0.741 42.770 42.059 -0.049 0.000 1.558 27 L HN 0.314 nan 8.230 nan 0.000 0.386 28 N N -0.312 118.343 118.700 -0.075 0.000 2.508 28 N HA 0.736 5.474 4.740 -0.003 0.000 0.285 28 N C -0.463 174.988 175.510 -0.097 0.000 1.144 28 N CA 0.171 53.178 53.050 -0.072 0.000 0.978 28 N CB 1.929 40.370 38.487 -0.076 0.000 1.180 28 N HN 1.024 nan 8.380 nan 0.000 0.484 29 G N -0.166 108.589 108.800 -0.075 0.000 2.730 29 G HA2 0.585 4.543 3.960 -0.003 0.000 0.289 29 G HA3 0.585 4.543 3.960 -0.003 0.000 0.289 29 G C -1.611 173.267 174.900 -0.037 0.000 1.341 29 G CA -0.415 44.637 45.100 -0.079 0.000 0.932 29 G HN 0.386 nan 8.290 nan 0.000 0.481 30 L N 0.128 121.341 121.223 -0.017 0.000 2.325 30 L HA 0.725 5.063 4.340 -0.003 0.000 0.281 30 L C -1.600 175.356 176.870 0.143 0.000 1.004 30 L CA -0.846 53.981 54.840 -0.023 0.000 0.823 30 L CB 1.536 43.452 42.059 -0.239 0.000 1.236 30 L HN 0.564 nan 8.230 nan 0.000 0.415 31 W N 7.965 129.213 121.300 -0.087 0.000 2.282 31 W HA 0.609 5.265 4.660 -0.006 0.000 0.322 31 W C -1.933 174.539 176.519 -0.078 0.000 1.011 31 W CA -1.356 55.954 57.345 -0.058 0.000 1.392 31 W CB 0.648 30.076 29.460 -0.054 0.000 1.215 31 W HN 0.352 nan 8.180 nan 0.000 0.394 32 L N 7.545 128.800 121.223 0.053 0.000 2.346 32 L HA 0.318 4.656 4.340 -0.003 0.000 0.276 32 L C 0.904 177.741 176.870 -0.055 0.000 1.006 32 L CA -0.848 53.888 54.840 -0.173 0.000 0.817 32 L CB 1.679 43.496 42.059 -0.404 0.000 1.272 32 L HN 0.424 nan 8.230 nan 0.000 0.421 33 D N 1.853 122.173 120.400 -0.133 0.000 3.793 33 D HA -0.303 4.335 4.640 -0.003 0.000 0.154 33 D C 0.359 176.677 176.300 0.030 0.000 0.841 33 D CA 2.358 56.324 54.000 -0.057 0.000 0.960 33 D CB -0.256 40.573 40.800 0.047 0.000 0.443 33 D HN 0.964 nan 8.370 nan 0.000 0.401 34 D N 0.564 121.034 120.400 0.117 0.000 2.463 34 D HA 0.123 4.761 4.640 -0.003 0.000 0.224 34 D C -0.338 176.049 176.300 0.145 0.000 1.174 34 D CA 0.068 54.183 54.000 0.192 0.000 0.829 34 D CB 0.102 40.969 40.800 0.113 0.000 0.993 34 D HN 0.097 nan 8.370 nan 0.000 0.497 35 T N -0.193 114.441 114.554 0.133 0.000 2.856 35 T HA 0.507 4.855 4.350 -0.003 0.000 0.283 35 T C -0.408 174.292 174.700 -0.000 0.000 1.008 35 T CA -0.619 61.448 62.100 -0.056 0.000 0.997 35 T CB 2.514 71.234 68.868 -0.248 0.000 0.992 35 T HN -0.141 nan 8.240 nan 0.000 0.454 36 V N 3.198 123.003 119.914 -0.181 0.000 2.459 36 V HA 0.451 4.569 4.120 -0.003 0.000 0.295 36 V C -1.215 174.693 176.094 -0.309 0.000 1.029 36 V CA -0.879 61.341 62.300 -0.134 0.000 0.874 36 V CB 0.968 32.682 31.823 -0.182 0.000 0.985 36 V HN 0.815 nan 8.190 nan 0.000 0.438 37 Y N 3.632 123.860 120.300 -0.121 0.000 2.341 37 Y HA 0.671 5.220 4.550 -0.002 0.000 0.337 37 Y C 0.456 176.230 175.900 -0.210 0.000 1.014 37 Y CA -0.533 57.464 58.100 -0.172 0.000 1.111 37 Y CB 1.747 40.080 38.460 -0.211 0.000 1.194 37 Y HN 0.876 nan 8.280 nan 0.000 0.462 38 C N 1.514 120.752 119.300 -0.104 0.000 3.288 38 C HA 0.666 5.124 4.460 -0.003 0.000 0.318 38 C C -3.071 171.768 174.990 -0.250 0.000 1.356 38 C CA -2.954 55.951 59.018 -0.189 0.000 1.359 38 C CB 1.794 29.423 27.740 -0.185 0.000 1.688 38 C HN 0.505 nan 8.230 nan 0.000 0.467 39 P HA 0.212 nan 4.420 nan 0.000 0.267 39 P C 0.794 177.863 177.300 -0.385 0.000 1.205 39 P CA 0.111 62.889 63.100 -0.538 0.000 0.765 39 P CB 0.455 31.520 31.700 -1.057 0.000 0.828 40 R N 4.622 124.986 120.500 -0.227 0.000 2.193 40 R HA -0.172 4.166 4.340 -0.003 0.000 0.229 40 R C 1.578 177.903 176.300 0.042 0.000 1.110 40 R CA 1.354 57.380 56.100 -0.124 0.000 0.988 40 R CB -0.990 29.175 30.300 -0.224 0.000 0.871 40 R HN 0.619 nan 8.270 nan 0.000 0.458 41 H N 0.065 119.211 119.070 0.126 0.000 2.567 41 H HA 0.029 4.582 4.556 -0.005 0.000 0.276 41 H C 1.626 177.045 175.328 0.153 0.000 1.016 41 H CA 0.686 56.900 56.048 0.277 0.000 1.186 41 H CB -0.044 29.873 29.762 0.259 0.000 1.351 41 H HN 0.144 nan 8.280 nan 0.000 0.605 42 V N 2.531 122.452 119.914 0.011 0.000 2.688 42 V HA -0.212 3.906 4.120 -0.003 0.000 0.256 42 V C 2.339 178.500 176.094 0.112 0.000 1.084 42 V CA 1.650 63.985 62.300 0.058 0.000 1.103 42 V CB -0.628 31.201 31.823 0.011 0.000 0.688 42 V HN 0.671 nan 8.190 nan 0.000 0.480 43 I N -2.644 118.022 120.570 0.161 0.000 3.684 43 I HA 0.155 4.323 4.170 -0.003 0.000 0.304 43 I C 0.866 177.020 176.117 0.063 0.000 1.278 43 I CA -0.206 61.153 61.300 0.098 0.000 1.272 43 I CB -0.703 37.385 38.000 0.146 0.000 1.029 43 I HN 0.159 nan 8.210 nan 0.000 0.458 44 C N 2.299 121.665 119.300 0.110 0.000 2.398 44 C HA 0.551 5.009 4.460 -0.003 0.000 0.364 44 C C 1.204 176.212 174.990 0.030 0.000 1.219 44 C CA -0.211 58.837 59.018 0.049 0.000 2.312 44 C CB 1.135 28.922 27.740 0.078 0.000 2.428 44 C HN 0.570 nan 8.230 nan 0.000 0.564 45 T N -0.289 114.263 114.554 -0.004 0.000 2.923 45 T HA 0.538 4.886 4.350 -0.003 0.000 0.281 45 T C 1.104 175.801 174.700 -0.005 0.000 0.995 45 T CA -0.043 62.055 62.100 -0.003 0.000 0.985 45 T CB 1.131 69.990 68.868 -0.015 0.000 1.114 45 T HN 0.773 nan 8.240 nan 0.000 0.548 46 A N 1.020 123.838 122.820 -0.003 0.000 1.917 46 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 46 A C 2.259 179.834 177.584 -0.015 0.000 1.182 46 A CA 1.930 53.963 52.037 -0.007 0.000 0.633 46 A CB -0.902 18.096 19.000 -0.003 0.000 0.819 46 A HN 0.965 nan 8.150 nan 0.000 0.448 47 E N -0.350 119.838 120.200 -0.019 0.000 2.285 47 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 47 E C 0.716 177.294 176.600 -0.037 0.000 0.997 47 E CA 1.151 57.537 56.400 -0.024 0.000 0.845 47 E CB -0.598 29.089 29.700 -0.021 0.000 0.782 47 E HN 0.489 nan 8.360 nan 0.000 0.491 48 D N 0.614 120.987 120.400 -0.045 0.000 2.178 48 D HA -0.092 4.546 4.640 -0.003 0.000 0.201 48 D C 1.696 177.945 176.300 -0.086 0.000 0.980 48 D CA 0.925 54.880 54.000 -0.075 0.000 0.842 48 D CB -0.009 40.743 40.800 -0.080 0.000 0.948 48 D HN 0.154 nan 8.370 nan 0.000 0.472 49 M N -0.134 119.436 119.600 -0.049 0.000 2.319 49 M HA -0.004 4.474 4.480 -0.003 0.000 0.265 49 M C 2.126 178.410 176.300 -0.028 0.000 1.068 49 M CA 0.544 55.824 55.300 -0.033 0.000 1.118 49 M CB -0.692 31.897 32.600 -0.018 0.000 1.395 49 M HN 0.066 nan 8.290 nan 0.000 0.435 50 L N -0.702 120.503 121.223 -0.030 0.000 2.083 50 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 50 L C 1.211 178.067 176.870 -0.022 0.000 1.083 50 L CA 1.128 55.955 54.840 -0.021 0.000 0.752 50 L CB -0.399 41.648 42.059 -0.020 0.000 0.899 50 L HN 0.432 nan 8.230 nan 0.000 0.433 51 N N -0.594 118.082 118.700 -0.039 0.000 2.635 51 N HA 0.156 4.894 4.740 -0.003 0.000 0.252 51 N C -2.634 172.828 175.510 -0.081 0.000 1.589 51 N CA -0.820 52.206 53.050 -0.040 0.000 0.828 51 N CB 0.981 39.450 38.487 -0.030 0.000 1.403 51 N HN -0.072 nan 8.380 nan 0.000 0.518 52 P HA 0.112 nan 4.420 nan 0.000 0.274 52 P C -1.216 175.923 177.300 -0.269 0.000 1.231 52 P CA -0.172 62.745 63.100 -0.306 0.000 0.790 52 P CB 0.912 32.234 31.700 -0.630 0.000 0.951 53 N N 1.656 120.202 118.700 -0.256 0.000 2.569 53 N HA 0.107 4.845 4.740 -0.003 0.000 0.254 53 N C 0.342 175.782 175.510 -0.117 0.000 1.004 53 N CA -0.334 52.645 53.050 -0.118 0.000 0.904 53 N CB 0.549 39.008 38.487 -0.046 0.000 1.165 53 N HN 0.235 nan 8.380 nan 0.000 0.513 54 Y N 1.699 122.022 120.300 0.039 0.000 2.200 54 Y HA -0.141 4.407 4.550 -0.003 0.000 0.290 54 Y C 2.248 178.176 175.900 0.046 0.000 1.137 54 Y CA 1.158 59.287 58.100 0.049 0.000 1.163 54 Y CB 0.292 38.788 38.460 0.060 0.000 0.988 54 Y HN 0.553 nan 8.280 nan 0.000 0.518 55 E N 0.239 120.548 120.200 0.182 0.000 2.085 55 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 55 E C 1.304 177.952 176.600 0.080 0.000 0.994 55 E CA 1.723 58.192 56.400 0.115 0.000 0.801 55 E CB -0.608 29.142 29.700 0.083 0.000 0.743 55 E HN 0.529 nan 8.360 nan 0.000 0.453 56 D N 0.716 121.146 120.400 0.051 0.000 2.120 56 D HA -0.022 4.616 4.640 -0.003 0.000 0.202 56 D C 2.249 178.557 176.300 0.015 0.000 0.972 56 D CA 0.622 54.635 54.000 0.022 0.000 0.837 56 D CB -0.032 40.768 40.800 0.000 0.000 0.989 56 D HN 0.085 nan 8.370 nan 0.000 0.469 57 L N -0.017 121.206 121.223 -0.000 0.000 2.079 57 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 57 L C 2.283 179.177 176.870 0.040 0.000 1.081 57 L CA 0.465 55.301 54.840 -0.007 0.000 0.752 57 L CB -0.339 41.686 42.059 -0.056 0.000 0.896 57 L HN 0.211 nan 8.230 nan 0.000 0.433 58 L N -0.296 120.986 121.223 0.097 0.000 2.095 58 L HA -0.120 4.217 4.340 -0.003 0.000 0.204 58 L C 2.252 179.199 176.870 0.127 0.000 1.080 58 L CA 1.344 56.267 54.840 0.139 0.000 0.759 58 L CB -0.328 41.847 42.059 0.193 0.000 0.914 58 L HN 0.069 nan 8.230 nan 0.000 0.439 59 I N -0.184 120.445 120.570 0.098 0.000 2.399 59 I HA -0.293 3.875 4.170 -0.003 0.000 0.254 59 I C 2.230 178.380 176.117 0.055 0.000 1.146 59 I CA 1.425 62.774 61.300 0.082 0.000 1.412 59 I CB -0.270 37.761 38.000 0.052 0.000 1.076 59 I HN 0.237 nan 8.210 nan 0.000 0.432 60 R N 0.325 120.841 120.500 0.026 0.000 2.323 60 R HA 0.052 4.390 4.340 -0.003 0.000 0.198 60 R C 0.077 176.346 176.300 -0.052 0.000 0.988 60 R CA 0.278 56.371 56.100 -0.011 0.000 1.041 60 R CB -0.096 30.190 30.300 -0.024 0.000 0.926 60 R HN 0.156 nan 8.270 nan 0.000 0.476 61 K N 1.011 121.381 120.400 -0.050 0.000 2.156 61 K HA 0.246 4.564 4.320 -0.003 0.000 0.254 61 K C 0.195 176.714 176.600 -0.136 0.000 0.950 61 K CA -0.308 55.874 56.287 -0.175 0.000 0.849 61 K CB 2.030 34.379 32.500 -0.251 0.000 1.100 61 K HN -0.024 nan 8.250 nan 0.000 0.434 62 S N 0.582 116.114 115.700 -0.280 0.000 2.745 62 S HA 0.290 4.758 4.470 -0.003 0.000 0.292 62 S C 0.857 175.349 174.600 -0.179 0.000 1.127 62 S CA -0.625 57.441 58.200 -0.225 0.000 1.007 62 S CB 0.774 63.671 63.200 -0.504 0.000 1.165 62 S HN 0.445 nan 8.310 nan 0.000 0.544 63 N N 1.634 120.347 118.700 0.023 0.000 2.120 63 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 63 N C 1.579 177.159 175.510 0.116 0.000 1.024 63 N CA 1.679 54.832 53.050 0.172 0.000 0.852 63 N CB -0.866 37.742 38.487 0.202 0.000 1.003 63 N HN 0.882 nan 8.380 nan 0.000 0.424 64 H N -1.092 118.013 119.070 0.058 0.000 2.556 64 H HA 0.278 4.831 4.556 -0.004 0.000 0.268 64 H C 0.781 176.064 175.328 -0.074 0.000 0.996 64 H CA 0.374 56.425 56.048 0.005 0.000 1.157 64 H CB -0.101 29.658 29.762 -0.006 0.000 1.355 64 H HN -0.015 nan 8.280 nan 0.000 0.597 65 S N 0.229 115.739 115.700 -0.317 0.000 2.489 65 S HA 0.058 4.526 4.470 -0.003 0.000 0.228 65 S C -0.001 174.249 174.600 -0.582 0.000 0.995 65 S CA 0.286 58.187 58.200 -0.497 0.000 0.934 65 S CB -0.141 62.592 63.200 -0.778 0.000 0.771 65 S HN 0.240 nan 8.310 nan 0.000 0.522 66 F N 1.040 120.918 119.950 -0.121 0.000 2.458 66 F HA 0.540 5.064 4.527 -0.004 0.000 0.336 66 F C -0.335 175.417 175.800 -0.080 0.000 1.114 66 F CA -0.947 56.987 58.000 -0.110 0.000 0.987 66 F CB 0.973 39.888 39.000 -0.143 0.000 1.130 66 F HN -0.164 nan 8.300 nan 0.000 0.458 67 L N 4.316 125.586 121.223 0.079 0.000 2.313 67 L HA 0.677 5.015 4.340 -0.003 0.000 0.283 67 L C -0.871 175.995 176.870 -0.007 0.000 1.013 67 L CA -0.819 54.033 54.840 0.020 0.000 0.816 67 L CB 1.652 43.708 42.059 -0.005 0.000 1.236 67 L HN 0.317 nan 8.230 nan 0.000 0.419 68 V N 3.202 123.080 119.914 -0.059 0.000 2.409 68 V HA 0.387 4.505 4.120 -0.003 0.000 0.291 68 V C -0.372 175.630 176.094 -0.155 0.000 1.020 68 V CA -0.564 61.658 62.300 -0.129 0.000 0.848 68 V CB 1.666 33.360 31.823 -0.215 0.000 0.990 68 V HN 0.784 nan 8.190 nan 0.000 0.430 69 Q N 3.554 123.274 119.800 -0.133 0.000 2.341 69 Q HA 0.742 5.080 4.340 -0.003 0.000 0.268 69 Q C -0.628 175.299 176.000 -0.122 0.000 1.013 69 Q CA -0.572 55.164 55.803 -0.112 0.000 0.798 69 Q CB 1.775 30.480 28.738 -0.055 0.000 1.253 69 Q HN 0.904 nan 8.270 nan 0.000 0.457 70 A N 3.898 126.630 122.820 -0.146 0.000 2.322 70 A HA 0.695 5.013 4.320 -0.003 0.000 0.327 70 A C 0.813 178.404 177.584 0.012 0.000 1.394 70 A CA 0.344 52.337 52.037 -0.074 0.000 0.921 70 A CB 0.044 18.950 19.000 -0.156 0.000 1.153 70 A HN 1.191 nan 8.150 nan 0.000 0.523 71 G N 3.516 112.337 108.800 0.035 0.000 2.602 71 G HA2 -0.456 3.502 3.960 -0.003 0.000 0.310 71 G HA3 -0.456 3.502 3.960 -0.003 0.000 0.310 71 G C 0.815 175.728 174.900 0.022 0.000 1.183 71 G CA 1.137 46.262 45.100 0.041 0.000 0.979 71 G HN 1.591 nan 8.290 nan 0.000 0.545 72 N N -0.531 118.182 118.700 0.023 0.000 2.299 72 N HA 0.375 5.113 4.740 -0.003 0.000 0.187 72 N C 0.348 175.859 175.510 0.002 0.000 1.099 72 N CA 0.491 53.548 53.050 0.013 0.000 0.867 72 N CB 0.674 39.172 38.487 0.018 0.000 0.974 72 N HN 0.568 nan 8.380 nan 0.000 0.477 73 V N 1.543 121.455 119.914 -0.003 0.000 2.481 73 V HA 0.168 4.286 4.120 -0.003 0.000 0.286 73 V C -0.126 175.934 176.094 -0.055 0.000 1.042 73 V CA -0.779 61.512 62.300 -0.015 0.000 0.928 73 V CB 1.556 33.382 31.823 0.006 0.000 0.986 73 V HN 0.285 nan 8.190 nan 0.000 0.462 74 Q N 4.188 123.956 119.800 -0.053 0.000 2.279 74 Q HA 0.460 4.798 4.340 -0.003 0.000 0.256 74 Q C -0.806 175.130 176.000 -0.107 0.000 0.937 74 Q CA -0.144 55.614 55.803 -0.075 0.000 0.933 74 Q CB 1.731 30.441 28.738 -0.046 0.000 1.189 74 Q HN 0.571 nan 8.270 nan 0.000 0.417 75 L N 2.664 123.783 121.223 -0.173 0.000 2.264 75 L HA 0.435 4.773 4.340 -0.003 0.000 0.289 75 L C 0.598 177.391 176.870 -0.129 0.000 1.044 75 L CA -0.496 54.219 54.840 -0.207 0.000 0.807 75 L CB 1.063 42.869 42.059 -0.422 0.000 1.192 75 L HN 0.321 nan 8.230 nan 0.000 0.425 76 R N 2.402 122.856 120.500 -0.076 0.000 2.347 76 R HA 0.333 4.671 4.340 -0.003 0.000 0.304 76 R C -0.813 175.468 176.300 -0.032 0.000 1.072 76 R CA -0.518 55.562 56.100 -0.033 0.000 0.980 76 R CB 0.918 31.213 30.300 -0.009 0.000 0.986 76 R HN 0.404 nan 8.270 nan 0.000 0.448 77 V N 7.561 127.471 119.914 -0.006 0.000 2.508 77 V HA 0.055 4.173 4.120 -0.003 0.000 0.281 77 V C 1.201 177.319 176.094 0.040 0.000 1.041 77 V CA 0.191 62.492 62.300 0.003 0.000 1.016 77 V CB 1.012 32.853 31.823 0.031 0.000 0.984 77 V HN 0.807 nan 8.190 nan 0.000 0.478 78 I N 1.476 122.059 120.570 0.022 0.000 4.147 78 I HA 0.755 4.923 4.170 -0.003 0.000 0.329 78 I C 0.565 176.696 176.117 0.024 0.000 1.424 78 I CA -0.030 61.289 61.300 0.031 0.000 1.127 78 I CB 0.729 38.739 38.000 0.017 0.000 1.128 78 I HN 0.635 nan 8.210 nan 0.000 0.417 79 G N 1.418 110.232 108.800 0.023 0.000 2.519 79 G HA2 0.506 4.464 3.960 -0.003 0.000 0.292 79 G HA3 0.506 4.464 3.960 -0.003 0.000 0.292 79 G C -1.756 173.141 174.900 -0.006 0.000 1.507 79 G CA -0.488 44.602 45.100 -0.018 0.000 0.806 79 G HN 0.468 nan 8.290 nan 0.000 0.523 80 H N -1.698 117.305 119.070 -0.111 0.000 3.046 80 H HA 0.859 5.413 4.556 -0.004 0.000 0.361 80 H C -0.843 174.410 175.328 -0.125 0.000 1.235 80 H CA -0.486 55.451 56.048 -0.186 0.000 1.146 80 H CB 1.661 31.255 29.762 -0.280 0.000 1.859 80 H HN 1.296 nan 8.280 nan 0.000 0.548 81 S N 1.782 117.440 115.700 -0.071 0.000 2.565 81 S HA 0.461 4.929 4.470 -0.003 0.000 0.269 81 S C -0.839 173.739 174.600 -0.038 0.000 1.153 81 S CA -1.069 57.089 58.200 -0.070 0.000 0.835 81 S CB 2.423 65.569 63.200 -0.091 0.000 1.122 81 S HN 0.761 nan 8.310 nan 0.000 0.462 82 M N 2.146 121.739 119.600 -0.011 0.000 2.209 82 M HA 0.457 4.935 4.480 -0.003 0.000 0.355 82 M C -0.757 175.528 176.300 -0.025 0.000 1.171 82 M CA -0.138 55.152 55.300 -0.016 0.000 1.069 82 M CB 1.381 33.991 32.600 0.017 0.000 1.622 82 M HN 0.860 nan 8.290 nan 0.000 0.459 83 Q N 5.275 125.054 119.800 -0.035 0.000 2.464 83 Q HA 0.283 4.621 4.340 -0.003 0.000 0.256 83 Q C -0.582 175.388 176.000 -0.049 0.000 1.020 83 Q CA -0.400 55.388 55.803 -0.025 0.000 0.716 83 Q CB 0.622 29.363 28.738 0.005 0.000 1.230 83 Q HN 1.084 nan 8.270 nan 0.000 0.494 84 N N 1.135 119.805 118.700 -0.050 0.000 1.293 84 N HA -0.271 4.467 4.740 -0.003 0.000 0.140 84 N C 0.125 175.574 175.510 -0.101 0.000 0.753 84 N CA 1.888 54.899 53.050 -0.064 0.000 0.979 84 N CB -1.216 37.226 38.487 -0.075 0.000 1.228 84 N HN 0.689 nan 8.380 nan 0.000 0.509 85 C N 2.007 121.228 119.300 -0.131 0.000 2.625 85 C HA 0.478 4.936 4.460 -0.003 0.000 0.285 85 C C 1.004 175.926 174.990 -0.115 0.000 1.279 85 C CA -0.389 58.533 59.018 -0.160 0.000 1.698 85 C CB -1.677 25.967 27.740 -0.160 0.000 1.821 85 C HN 0.167 nan 8.230 nan 0.000 0.600 86 L N 0.169 121.326 121.223 -0.111 0.000 2.303 86 L HA 0.621 4.959 4.340 -0.003 0.000 0.266 86 L C -0.398 176.411 176.870 -0.101 0.000 1.011 86 L CA -0.662 54.120 54.840 -0.098 0.000 0.818 86 L CB 1.310 43.331 42.059 -0.063 0.000 1.326 86 L HN -0.008 nan 8.230 nan 0.000 0.435 87 L N 1.391 122.536 121.223 -0.130 0.000 2.331 87 L HA 0.545 4.883 4.340 -0.003 0.000 0.275 87 L C -0.268 176.473 176.870 -0.214 0.000 1.022 87 L CA -0.722 54.018 54.840 -0.167 0.000 0.812 87 L CB 1.566 43.481 42.059 -0.241 0.000 1.257 87 L HN 0.487 nan 8.230 nan 0.000 0.435 88 R N 3.608 123.963 120.500 -0.241 0.000 2.310 88 R HA 0.546 4.884 4.340 -0.003 0.000 0.324 88 R C -1.239 174.867 176.300 -0.325 0.000 0.955 88 R CA -0.635 55.242 56.100 -0.372 0.000 0.830 88 R CB 1.455 31.573 30.300 -0.304 0.000 1.154 88 R HN 0.507 nan 8.270 nan 0.000 0.458 89 L N 4.305 125.310 121.223 -0.364 0.000 2.282 89 L HA 0.413 4.751 4.340 -0.003 0.000 0.288 89 L C 0.005 176.743 176.870 -0.220 0.000 1.033 89 L CA -1.061 53.597 54.840 -0.303 0.000 0.807 89 L CB 1.148 42.987 42.059 -0.368 0.000 1.209 89 L HN 0.178 nan 8.230 nan 0.000 0.423 90 K N 3.757 124.071 120.400 -0.143 0.000 2.234 90 K HA 0.492 4.810 4.320 -0.003 0.000 0.282 90 K C -0.233 176.328 176.600 -0.064 0.000 1.039 90 K CA -0.423 55.811 56.287 -0.088 0.000 0.928 90 K CB 2.002 34.467 32.500 -0.058 0.000 1.039 90 K HN 0.450 nan 8.250 nan 0.000 0.470 91 V N -1.411 118.480 119.914 -0.038 0.000 2.994 91 V HA 0.345 4.463 4.120 -0.003 0.000 0.318 91 V C 0.694 176.800 176.094 0.019 0.000 1.085 91 V CA -0.846 61.428 62.300 -0.044 0.000 0.998 91 V CB 1.650 33.384 31.823 -0.149 0.000 1.063 91 V HN 0.695 nan 8.190 nan 0.000 0.447 92 D N -0.223 120.185 120.400 0.013 0.000 2.363 92 D HA 0.051 4.689 4.640 -0.003 0.000 0.226 92 D C 0.531 176.879 176.300 0.080 0.000 1.020 92 D CA 0.411 54.434 54.000 0.038 0.000 0.892 92 D CB -0.185 40.629 40.800 0.023 0.000 0.900 92 D HN 0.631 nan 8.370 nan 0.000 0.531 93 T N -0.167 114.473 114.554 0.143 0.000 2.881 93 T HA 0.393 4.741 4.350 -0.003 0.000 0.290 93 T C -0.578 174.342 174.700 0.365 0.000 1.000 93 T CA -0.672 61.570 62.100 0.236 0.000 0.978 93 T CB 1.922 70.962 68.868 0.286 0.000 0.997 93 T HN -0.155 nan 8.240 nan 0.000 0.443 94 S N 3.142 118.962 115.700 0.201 0.000 2.545 94 S HA 0.237 4.705 4.470 -0.003 0.000 0.275 94 S C 0.535 175.049 174.600 -0.144 0.000 1.299 94 S CA -0.656 57.592 58.200 0.079 0.000 1.048 94 S CB 0.286 63.488 63.200 0.003 0.000 0.938 94 S HN 0.649 nan 8.310 nan 0.000 0.496 95 N N 3.852 122.138 118.700 -0.691 0.000 2.438 95 N HA 0.090 4.828 4.740 -0.003 0.000 0.267 95 N C -1.539 173.612 175.510 -0.598 0.000 1.222 95 N CA -1.773 50.460 53.050 -1.361 0.000 0.930 95 N CB 0.859 38.198 38.487 -1.913 0.000 1.083 95 N HN 0.254 nan 8.380 nan 0.000 0.476 96 P HA -0.018 nan 4.420 nan 0.000 0.233 96 P C 0.074 177.264 177.300 -0.184 0.000 1.167 96 P CA 0.996 63.974 63.100 -0.203 0.000 0.770 96 P CB 0.328 31.962 31.700 -0.109 0.000 0.837 97 K N -0.657 119.593 120.400 -0.249 0.000 2.387 97 K HA 0.121 4.439 4.320 -0.003 0.000 0.198 97 K C 0.184 176.688 176.600 -0.159 0.000 1.022 97 K CA 0.017 56.205 56.287 -0.164 0.000 1.128 97 K CB -0.190 32.230 32.500 -0.132 0.000 0.853 97 K HN 0.024 nan 8.250 nan 0.000 0.523 98 T N 4.814 119.240 114.554 -0.212 0.000 2.750 98 T HA -0.003 4.345 4.350 -0.003 0.000 0.277 98 T C -1.854 172.833 174.700 -0.022 0.000 0.996 98 T CA -0.636 61.382 62.100 -0.137 0.000 1.195 98 T CB 0.106 68.898 68.868 -0.127 0.000 0.963 98 T HN 0.184 nan 8.240 nan 0.000 0.516 99 P HA 0.274 nan 4.420 nan 0.000 0.279 99 P C -0.163 177.232 177.300 0.159 0.000 1.276 99 P CA -0.897 62.240 63.100 0.062 0.000 0.801 99 P CB 0.859 32.583 31.700 0.039 0.000 1.127 100 K N 0.772 121.227 120.400 0.090 0.000 2.451 100 K HA 0.091 4.409 4.320 -0.003 0.000 0.280 100 K C -0.661 176.017 176.600 0.129 0.000 1.020 100 K CA 0.263 56.589 56.287 0.065 0.000 1.008 100 K CB -0.252 32.251 32.500 0.005 0.000 0.917 100 K HN 0.558 nan 8.250 nan 0.000 0.478 101 Y N 0.323 120.602 120.300 -0.035 0.000 2.638 101 Y HA 0.557 5.104 4.550 -0.004 0.000 0.335 101 Y C -1.523 174.343 175.900 -0.056 0.000 1.155 101 Y CA -1.271 56.819 58.100 -0.017 0.000 1.046 101 Y CB 1.306 39.861 38.460 0.158 0.000 1.303 101 Y HN 0.375 nan 8.280 nan 0.000 0.460 102 K N 1.485 121.916 120.400 0.051 0.000 2.482 102 K HA 0.536 4.854 4.320 -0.003 0.000 0.257 102 K C -1.962 174.839 176.600 0.335 0.000 0.969 102 K CA -0.840 55.423 56.287 -0.039 0.000 0.842 102 K CB 2.775 35.266 32.500 -0.016 0.000 1.359 102 K HN 0.671 nan 8.250 nan 0.000 0.441 103 F N 1.463 121.493 119.950 0.134 0.000 2.411 103 F HA 0.445 4.969 4.527 -0.005 0.000 0.352 103 F C -0.121 175.714 175.800 0.058 0.000 1.123 103 F CA -1.214 56.856 58.000 0.117 0.000 1.044 103 F CB 1.642 40.672 39.000 0.051 0.000 1.135 103 F HN -0.040 nan 8.300 nan 0.000 0.461 104 V N 3.818 123.882 119.914 0.251 0.000 2.769 104 V HA 0.444 4.562 4.120 -0.003 0.000 0.312 104 V C -0.455 175.716 176.094 0.129 0.000 1.061 104 V CA -1.015 61.370 62.300 0.143 0.000 0.931 104 V CB 2.323 34.204 31.823 0.096 0.000 1.010 104 V HN 0.665 nan 8.190 nan 0.000 0.433 105 R N 2.782 123.353 120.500 0.118 0.000 2.229 105 R HA 0.538 4.876 4.340 -0.003 0.000 0.332 105 R C -0.837 175.594 176.300 0.218 0.000 0.989 105 R CA -0.552 55.650 56.100 0.169 0.000 0.842 105 R CB 0.894 31.241 30.300 0.079 0.000 1.119 105 R HN 0.631 nan 8.270 nan 0.000 0.456 106 I N 2.855 123.600 120.570 0.291 0.000 2.662 106 I HA 0.067 4.235 4.170 -0.003 0.000 0.291 106 I C -0.123 176.124 176.117 0.216 0.000 1.046 106 I CA 0.191 61.589 61.300 0.163 0.000 1.361 106 I CB 1.338 39.356 38.000 0.030 0.000 1.429 106 I HN 0.569 nan 8.210 nan 0.000 0.558 107 Q N 6.792 126.681 119.800 0.149 0.000 2.214 107 Q HA 0.436 4.774 4.340 -0.003 0.000 0.251 107 Q C -2.268 173.805 176.000 0.122 0.000 0.936 107 Q CA -2.041 53.857 55.803 0.158 0.000 0.894 107 Q CB 0.612 29.427 28.738 0.127 0.000 1.252 107 Q HN 0.347 nan 8.270 nan 0.000 0.448 108 P HA 0.008 nan 4.420 nan 0.000 0.266 108 P C 0.614 177.930 177.300 0.026 0.000 1.193 108 P CA 1.078 64.211 63.100 0.056 0.000 0.770 108 P CB 0.388 32.094 31.700 0.010 0.000 0.836 109 G N 0.515 109.306 108.800 -0.014 0.000 2.234 109 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.260 109 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.260 109 G C 0.148 175.039 174.900 -0.016 0.000 0.987 109 G CA -0.166 44.914 45.100 -0.032 0.000 0.625 109 G HN 0.595 nan 8.290 nan 0.000 0.532 110 Q N 0.939 120.750 119.800 0.019 0.000 2.312 110 Q HA 0.540 4.878 4.340 -0.003 0.000 0.236 110 Q C 0.588 176.601 176.000 0.022 0.000 0.965 110 Q CA 0.476 56.302 55.803 0.038 0.000 0.894 110 Q CB 1.073 29.851 28.738 0.067 0.000 1.225 110 Q HN 0.536 nan 8.270 nan 0.000 0.478 111 T N -1.425 113.137 114.554 0.012 0.000 2.950 111 T HA 0.794 5.142 4.350 -0.003 0.000 0.288 111 T C -0.541 174.186 174.700 0.045 0.000 1.035 111 T CA -0.717 61.317 62.100 -0.110 0.000 1.028 111 T CB 0.797 69.575 68.868 -0.151 0.000 1.109 111 T HN 0.527 nan 8.240 nan 0.000 0.514 112 F N -2.097 117.771 119.950 -0.137 0.000 2.741 112 F HA 0.767 5.298 4.527 0.007 0.000 0.313 112 F C -0.926 174.714 175.800 -0.266 0.000 1.153 112 F CA -1.335 56.569 58.000 -0.159 0.000 0.931 112 F CB 0.952 39.863 39.000 -0.149 0.000 1.335 112 F HN 0.559 nan 8.300 nan 0.000 0.460 113 S N 0.872 116.438 115.700 -0.224 0.000 2.508 113 S HA 0.740 5.208 4.470 -0.003 0.000 0.284 113 S C -0.876 173.481 174.600 -0.405 0.000 1.192 113 S CA -0.689 57.213 58.200 -0.497 0.000 1.070 113 S CB 1.691 64.410 63.200 -0.801 0.000 1.004 113 S HN 0.534 nan 8.310 nan 0.000 0.493 114 V N 3.797 123.496 119.914 -0.358 0.000 2.448 114 V HA 0.376 4.494 4.120 -0.003 0.000 0.295 114 V C -0.600 175.377 176.094 -0.195 0.000 1.025 114 V CA -0.722 61.458 62.300 -0.201 0.000 0.859 114 V CB 1.459 32.948 31.823 -0.556 0.000 0.988 114 V HN 0.710 nan 8.190 nan 0.000 0.431 115 L N 5.596 126.933 121.223 0.190 0.000 2.288 115 L HA 0.690 5.028 4.340 -0.003 0.000 0.283 115 L C 0.730 177.666 176.870 0.112 0.000 1.072 115 L CA 0.064 55.005 54.840 0.168 0.000 0.862 115 L CB 0.530 42.755 42.059 0.276 0.000 1.245 115 L HN 0.760 nan 8.230 nan 0.000 0.432 116 A N 4.642 127.498 122.820 0.060 0.000 2.492 116 A HA 0.458 4.776 4.320 -0.003 0.000 0.254 116 A C -0.210 177.420 177.584 0.078 0.000 1.091 116 A CA -0.131 51.977 52.037 0.118 0.000 0.768 116 A CB -0.267 18.853 19.000 0.199 0.000 1.028 116 A HN 0.789 nan 8.150 nan 0.000 0.498 117 C N 1.434 120.665 119.300 -0.116 0.000 2.712 117 C HA 0.761 5.219 4.460 -0.003 0.000 0.308 117 C C -1.080 173.600 174.990 -0.517 0.000 1.201 117 C CA -0.581 58.363 59.018 -0.124 0.000 1.554 117 C CB 0.935 28.652 27.740 -0.038 0.000 2.117 117 C HN 0.802 nan 8.230 nan 0.000 0.480 118 Y N 1.473 121.831 120.300 0.096 0.000 2.457 118 Y HA 0.375 4.918 4.550 -0.011 0.000 0.343 118 Y C 0.677 176.613 175.900 0.060 0.000 0.994 118 Y CA -0.617 57.533 58.100 0.083 0.000 1.031 118 Y CB 1.039 39.548 38.460 0.081 0.000 1.246 118 Y HN 0.802 nan 8.280 nan 0.000 0.449 119 N N 1.843 120.637 118.700 0.156 0.000 2.708 119 N HA -0.222 4.516 4.740 -0.003 0.000 0.249 119 N C 1.020 176.571 175.510 0.068 0.000 1.097 119 N CA 1.449 54.559 53.050 0.100 0.000 0.710 119 N CB -1.065 37.488 38.487 0.109 0.000 1.032 119 N HN 1.275 nan 8.380 nan 0.000 0.551 120 G N -0.923 107.905 108.800 0.047 0.000 2.168 120 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.263 120 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.263 120 G C 0.001 174.936 174.900 0.058 0.000 0.977 120 G CA 0.930 46.051 45.100 0.035 0.000 0.659 120 G HN 1.425 nan 8.290 nan 0.000 0.533 121 S N 0.195 115.945 115.700 0.084 0.000 2.552 121 S HA 0.741 5.209 4.470 -0.003 0.000 0.314 121 S C -2.504 172.168 174.600 0.120 0.000 1.099 121 S CA -1.455 56.803 58.200 0.096 0.000 1.070 121 S CB 3.093 66.353 63.200 0.100 0.000 0.998 121 S HN 0.057 nan 8.310 nan 0.000 0.474 122 P HA 0.184 nan 4.420 nan 0.000 0.268 122 P C 0.425 177.812 177.300 0.145 0.000 1.204 122 P CA -0.219 62.950 63.100 0.115 0.000 0.768 122 P CB 1.139 32.895 31.700 0.093 0.000 0.842 123 S N 1.732 117.544 115.700 0.187 0.000 2.593 123 S HA 0.479 4.947 4.470 -0.003 0.000 0.235 123 S C 0.581 175.278 174.600 0.162 0.000 1.059 123 S CA 0.473 58.790 58.200 0.195 0.000 0.953 123 S CB -0.057 63.319 63.200 0.293 0.000 0.897 123 S HN 0.613 nan 8.310 nan 0.000 0.507 124 G N 0.085 108.985 108.800 0.166 0.000 2.466 124 G HA2 0.487 4.445 3.960 -0.003 0.000 0.291 124 G HA3 0.487 4.445 3.960 -0.003 0.000 0.291 124 G C -2.191 172.794 174.900 0.142 0.000 1.460 124 G CA -0.028 45.162 45.100 0.150 0.000 0.791 124 G HN 0.761 nan 8.290 nan 0.000 0.505 125 V N 0.947 120.939 119.914 0.130 0.000 2.656 125 V HA 0.925 5.043 4.120 -0.003 0.000 0.307 125 V C -1.206 174.937 176.094 0.081 0.000 1.051 125 V CA -0.744 61.587 62.300 0.051 0.000 0.893 125 V CB 1.268 33.147 31.823 0.092 0.000 0.999 125 V HN 1.368 nan 8.190 nan 0.000 0.426 126 Y N 2.884 123.138 120.300 -0.077 0.000 2.655 126 Y HA 0.822 5.323 4.550 -0.081 0.000 0.336 126 Y C -0.872 174.902 175.900 -0.211 0.000 1.154 126 Y CA -1.337 56.675 58.100 -0.146 0.000 1.055 126 Y CB 1.483 39.840 38.460 -0.173 0.000 1.295 126 Y HN 0.530 nan 8.280 nan 0.000 0.465 127 Q N 0.810 120.558 119.800 -0.086 0.000 2.256 127 Q HA 0.716 5.054 4.340 -0.003 0.000 0.257 127 Q C -1.564 174.268 176.000 -0.279 0.000 0.936 127 Q CA -0.228 55.417 55.803 -0.263 0.000 0.903 127 Q CB 1.604 30.181 28.738 -0.268 0.000 1.263 127 Q HN 0.892 nan 8.270 nan 0.000 0.440 128 C N 1.769 120.748 119.300 -0.534 0.000 2.971 128 C HA 0.988 5.446 4.460 -0.003 0.000 0.310 128 C C -0.527 174.043 174.990 -0.699 0.000 1.285 128 C CA -0.802 57.872 59.018 -0.573 0.000 1.593 128 C CB 1.648 28.984 27.740 -0.673 0.000 2.076 128 C HN 0.931 nan 8.230 nan 0.000 0.472 129 A N 1.470 124.002 122.820 -0.481 0.000 2.325 129 A HA 0.748 5.066 4.320 -0.003 0.000 0.333 129 A C -0.382 177.036 177.584 -0.276 0.000 1.155 129 A CA -0.393 51.426 52.037 -0.363 0.000 0.814 129 A CB 0.601 19.456 19.000 -0.240 0.000 1.206 129 A HN 0.884 nan 8.150 nan 0.000 0.482 130 M N 3.062 122.596 119.600 -0.111 0.000 2.364 130 M HA 0.186 4.664 4.480 -0.003 0.000 0.342 130 M C 0.334 176.608 176.300 -0.044 0.000 1.601 130 M CA -0.306 54.993 55.300 -0.002 0.000 1.156 130 M CB -0.437 32.188 32.600 0.041 0.000 1.912 130 M HN 0.595 nan 8.290 nan 0.000 0.460 131 R N 5.859 126.336 120.500 -0.039 0.000 2.694 131 R HA 0.150 4.488 4.340 -0.003 0.000 0.268 131 R C -1.696 174.543 176.300 -0.100 0.000 1.061 131 R CA -1.901 54.163 56.100 -0.060 0.000 1.133 131 R CB -0.840 29.442 30.300 -0.029 0.000 1.020 131 R HN 0.448 nan 8.270 nan 0.000 0.475 132 P HA -0.126 nan 4.420 nan 0.000 0.219 132 P C 0.457 177.569 177.300 -0.314 0.000 1.146 132 P CA 1.266 64.256 63.100 -0.183 0.000 0.808 132 P CB 0.144 31.783 31.700 -0.103 0.000 0.779 133 N N -1.838 116.768 118.700 -0.155 0.000 2.370 133 N HA -0.100 4.638 4.740 -0.003 0.000 0.198 133 N C 0.004 175.585 175.510 0.118 0.000 1.156 133 N CA -0.081 52.940 53.050 -0.049 0.000 0.839 133 N CB -1.269 37.264 38.487 0.078 0.000 0.989 133 N HN 0.206 nan 8.380 nan 0.000 0.468 134 H N -1.710 117.483 119.070 0.206 0.000 3.022 134 H HA -0.145 4.408 4.556 -0.004 0.000 0.258 134 H C -0.281 175.292 175.328 0.410 0.000 1.212 134 H CA 1.274 57.506 56.048 0.306 0.000 1.126 134 H CB -2.512 27.457 29.762 0.344 0.000 1.267 134 H HN 0.661 nan 8.280 nan 0.000 0.345 135 T N -1.312 113.451 114.554 0.349 0.000 2.949 135 T HA 0.772 5.120 4.350 -0.003 0.000 0.287 135 T C 0.744 175.537 174.700 0.154 0.000 1.034 135 T CA -0.581 61.676 62.100 0.262 0.000 1.018 135 T CB 3.018 71.984 68.868 0.163 0.000 1.135 135 T HN 0.388 nan 8.240 nan 0.000 0.532 136 I N -2.085 118.579 120.570 0.157 0.000 2.785 136 I HA 0.623 4.791 4.170 -0.003 0.000 0.302 136 I C -0.902 175.299 176.117 0.139 0.000 1.069 136 I CA -1.457 59.891 61.300 0.079 0.000 1.045 136 I CB 2.388 40.398 38.000 0.017 0.000 1.236 136 I HN 0.527 nan 8.210 nan 0.000 0.429 137 K N 3.985 124.417 120.400 0.053 0.000 2.229 137 K HA 0.439 4.757 4.320 -0.003 0.000 0.247 137 K C 0.219 176.872 176.600 0.087 0.000 1.117 137 K CA -0.267 56.055 56.287 0.058 0.000 1.036 137 K CB 1.070 33.544 32.500 -0.043 0.000 1.654 137 K HN 0.869 nan 8.250 nan 0.000 0.405 138 G N 0.067 109.078 108.800 0.353 0.000 2.583 138 G HA2 0.263 4.221 3.960 -0.003 0.000 0.280 138 G HA3 0.263 4.221 3.960 -0.003 0.000 0.280 138 G C -0.918 173.839 174.900 -0.238 0.000 1.376 138 G CA -0.474 44.637 45.100 0.020 0.000 1.043 138 G HN 0.298 nan 8.290 nan 0.000 0.538 139 S N -0.733 114.503 115.700 -0.773 0.000 2.789 139 S HA 0.690 5.158 4.470 -0.003 0.000 0.286 139 S C -1.598 172.638 174.600 -0.607 0.000 1.153 139 S CA -0.678 57.205 58.200 -0.528 0.000 1.084 139 S CB -0.147 62.683 63.200 -0.617 0.000 1.036 139 S HN 0.337 nan 8.310 nan 0.000 0.484 140 F N 4.055 123.955 119.950 -0.083 0.000 2.581 140 F HA 0.584 5.122 4.527 0.018 0.000 0.311 140 F C -0.216 175.695 175.800 0.185 0.000 1.113 140 F CA -0.855 57.136 58.000 -0.015 0.000 0.935 140 F CB 1.687 40.475 39.000 -0.352 0.000 1.232 140 F HN 0.316 nan 8.300 nan 0.000 0.445 141 L N 1.194 122.737 121.223 0.534 0.000 2.267 141 L HA 0.539 4.877 4.340 -0.003 0.000 0.264 141 L C -0.323 176.811 176.870 0.438 0.000 1.021 141 L CA -1.448 53.623 54.840 0.386 0.000 0.861 141 L CB 0.943 43.120 42.059 0.198 0.000 1.443 141 L HN 0.477 nan 8.230 nan 0.000 0.475 142 N N 1.014 119.890 118.700 0.293 0.000 2.458 142 N HA 0.152 4.890 4.740 -0.003 0.000 0.258 142 N C 0.828 176.549 175.510 0.352 0.000 1.219 142 N CA 1.191 54.394 53.050 0.256 0.000 0.902 142 N CB 0.871 39.455 38.487 0.161 0.000 1.076 142 N HN 0.898 nan 8.380 nan 0.000 0.455 143 G N 0.130 109.090 108.800 0.268 0.000 2.175 143 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.244 143 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.244 143 G C 0.860 175.808 174.900 0.081 0.000 0.982 143 G CA 0.541 45.785 45.100 0.240 0.000 0.641 143 G HN 0.655 nan 8.290 nan 0.000 0.527 144 S N -1.097 114.630 115.700 0.045 0.000 2.527 144 S HA 0.255 4.723 4.470 -0.003 0.000 0.222 144 S C 1.358 175.924 174.600 -0.056 0.000 0.985 144 S CA 0.602 58.681 58.200 -0.202 0.000 0.921 144 S CB -0.162 63.083 63.200 0.074 0.000 0.772 144 S HN 0.793 nan 8.310 nan 0.000 0.529 145 C N 2.232 121.520 119.300 -0.021 0.000 2.665 145 C HA 0.535 4.993 4.460 -0.003 0.000 0.416 145 C C 2.000 176.876 174.990 -0.191 0.000 1.305 145 C CA 0.757 59.693 59.018 -0.137 0.000 1.903 145 C CB -0.473 27.209 27.740 -0.097 0.000 2.704 145 C HN 0.911 nan 8.230 nan 0.000 0.629 146 G N 2.619 111.246 108.800 -0.288 0.000 2.225 146 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.254 146 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.254 146 G C 0.287 175.109 174.900 -0.130 0.000 0.988 146 G CA 0.330 45.286 45.100 -0.239 0.000 0.625 146 G HN 0.798 nan 8.290 nan 0.000 0.527 147 S N 0.076 115.741 115.700 -0.059 0.000 2.568 147 S HA 0.486 4.954 4.470 -0.003 0.000 0.282 147 S C 0.658 175.335 174.600 0.128 0.000 1.338 147 S CA 0.242 58.479 58.200 0.062 0.000 1.045 147 S CB 1.712 65.020 63.200 0.180 0.000 0.873 147 S HN 1.599 nan 8.310 nan 0.000 0.516 148 V N 0.207 120.242 119.914 0.202 0.000 2.919 148 V HA 1.027 5.145 4.120 -0.003 0.000 0.316 148 V C 0.302 176.685 176.094 0.481 0.000 1.077 148 V CA -0.872 61.593 62.300 0.274 0.000 0.977 148 V CB 1.539 33.488 31.823 0.209 0.000 1.039 148 V HN 0.839 nan 8.190 nan 0.000 0.441 149 G N 1.667 110.756 108.800 0.482 0.000 2.420 149 G HA2 0.862 4.820 3.960 -0.003 0.000 0.331 149 G HA3 0.862 4.820 3.960 -0.003 0.000 0.331 149 G C -1.256 173.882 174.900 0.397 0.000 1.168 149 G CA -0.677 44.670 45.100 0.412 0.000 0.936 149 G HN 1.595 nan 8.290 nan 0.000 0.479 150 F N -0.827 119.199 119.950 0.126 0.000 2.719 150 F HA 0.599 5.129 4.527 0.006 0.000 0.309 150 F C -1.096 174.702 175.800 -0.003 0.000 1.138 150 F CA -1.518 56.458 58.000 -0.040 0.000 0.943 150 F CB 1.297 40.165 39.000 -0.219 0.000 1.304 150 F HN 0.345 nan 8.300 nan 0.000 0.445 151 N N 1.295 119.956 118.700 -0.066 0.000 2.381 151 N HA 0.704 5.442 4.740 -0.003 0.000 0.294 151 N C -1.533 173.621 175.510 -0.594 0.000 1.216 151 N CA -0.609 52.217 53.050 -0.374 0.000 0.803 151 N CB 2.845 41.203 38.487 -0.215 0.000 1.372 151 N HN 0.631 nan 8.380 nan 0.000 0.500 152 I N 0.849 120.615 120.570 -1.340 0.000 2.498 152 I HA 0.245 4.413 4.170 -0.003 0.000 0.290 152 I C -0.953 174.779 176.117 -0.641 0.000 1.032 152 I CA -0.791 60.032 61.300 -0.795 0.000 1.073 152 I CB 2.138 39.800 38.000 -0.562 0.000 1.251 152 I HN 0.428 nan 8.210 nan 0.000 0.426 153 D N 6.233 126.421 120.400 -0.352 0.000 2.620 153 D HA 0.355 4.993 4.640 -0.003 0.000 0.252 153 D C -0.146 175.974 176.300 -0.300 0.000 1.207 153 D CA -0.287 53.487 54.000 -0.377 0.000 0.884 153 D CB 1.433 42.032 40.800 -0.334 0.000 1.262 153 D HN 0.524 nan 8.370 nan 0.000 0.552 154 Y N 1.601 121.915 120.300 0.025 0.000 2.877 154 Y HA -0.316 4.236 4.550 0.003 0.000 0.467 154 Y C 0.996 176.897 175.900 0.000 0.000 1.185 154 Y CA 1.205 59.317 58.100 0.021 0.000 2.565 154 Y CB -1.286 37.182 38.460 0.014 0.000 1.217 154 Y HN 0.517 nan 8.280 nan 0.000 0.629 155 D N -0.316 120.187 120.400 0.171 0.000 2.501 155 D HA 0.219 4.857 4.640 -0.003 0.000 0.226 155 D C -0.539 175.777 176.300 0.027 0.000 1.198 155 D CA 0.379 54.420 54.000 0.069 0.000 0.830 155 D CB 0.164 41.002 40.800 0.063 0.000 1.014 155 D HN 0.296 nan 8.370 nan 0.000 0.496 156 C N 1.649 120.960 119.300 0.017 0.000 2.273 156 C HA 0.420 4.878 4.460 -0.003 0.000 0.328 156 C C 0.247 175.178 174.990 -0.099 0.000 1.275 156 C CA -0.371 58.634 59.018 -0.021 0.000 1.704 156 C CB -0.112 27.628 27.740 0.000 0.000 2.326 156 C HN -0.047 nan 8.230 nan 0.000 0.517 157 V N 7.019 126.860 119.914 -0.120 0.000 2.432 157 V HA 0.279 4.397 4.120 -0.003 0.000 0.271 157 V C 0.535 176.462 176.094 -0.278 0.000 1.046 157 V CA 0.275 62.397 62.300 -0.296 0.000 0.945 157 V CB 1.365 32.870 31.823 -0.530 0.000 0.992 157 V HN 0.957 nan 8.190 nan 0.000 0.471 158 S N 5.887 121.441 115.700 -0.244 0.000 2.434 158 S HA 0.536 5.004 4.470 -0.003 0.000 0.318 158 S C -0.366 174.193 174.600 -0.070 0.000 1.062 158 S CA -0.356 57.795 58.200 -0.082 0.000 1.116 158 S CB -0.119 63.046 63.200 -0.058 0.000 0.977 158 S HN 0.450 nan 8.310 nan 0.000 0.480 159 F N 1.831 121.907 119.950 0.211 0.000 2.456 159 F HA 0.204 4.729 4.527 -0.003 0.000 0.358 159 F C 1.599 177.426 175.800 0.046 0.000 1.095 159 F CA -0.705 57.377 58.000 0.136 0.000 1.216 159 F CB 0.447 39.496 39.000 0.081 0.000 1.125 159 F HN 0.699 nan 8.300 nan 0.000 0.549 160 C N 1.302 120.685 119.300 0.138 0.000 3.919 160 C HA 0.406 4.864 4.460 -0.003 0.000 0.422 160 C C -0.431 174.581 174.990 0.036 0.000 1.533 160 C CA -0.688 58.347 59.018 0.028 0.000 2.014 160 C CB -1.017 26.666 27.740 -0.095 0.000 2.967 160 C HN 0.714 nan 8.230 nan 0.000 0.692 161 Y N 1.307 121.496 120.300 -0.186 0.000 2.504 161 Y HA 0.704 5.255 4.550 0.001 0.000 0.344 161 Y C -1.003 174.870 175.900 -0.045 0.000 1.023 161 Y CA -1.080 56.938 58.100 -0.137 0.000 1.020 161 Y CB 1.629 39.829 38.460 -0.433 0.000 1.282 161 Y HN 0.282 nan 8.280 nan 0.000 0.454 162 M N 5.765 125.009 119.600 -0.593 0.000 2.326 162 M HA 0.353 4.831 4.480 -0.003 0.000 0.306 162 M C -1.881 173.960 176.300 -0.765 0.000 1.054 162 M CA -0.735 54.256 55.300 -0.516 0.000 0.922 162 M CB 1.058 33.442 32.600 -0.359 0.000 1.632 162 M HN 0.932 nan 8.290 nan 0.000 0.436 163 H N 2.850 121.559 119.070 -0.601 0.000 2.582 163 H HA 0.342 4.901 4.556 0.005 0.000 0.345 163 H C -0.359 174.750 175.328 -0.365 0.000 1.104 163 H CA 0.883 56.634 56.048 -0.495 0.000 1.390 163 H CB 0.672 30.098 29.762 -0.560 0.000 1.461 163 H HN 0.749 nan 8.280 nan 0.000 0.551 164 H N 3.578 122.130 119.070 -0.863 0.000 2.602 164 H HA 0.164 4.717 4.556 -0.005 0.000 0.222 164 H C 0.183 175.250 175.328 -0.434 0.000 0.886 164 H CA 0.636 56.453 56.048 -0.384 0.000 1.008 164 H CB 0.864 30.595 29.762 -0.052 0.000 1.380 164 H HN 0.623 nan 8.280 nan 0.000 0.417 165 M N -0.263 119.099 119.600 -0.398 0.000 3.012 165 M HA 0.419 4.897 4.480 -0.003 0.000 0.272 165 M C -1.962 174.422 176.300 0.140 0.000 1.187 165 M CA -0.758 54.488 55.300 -0.090 0.000 0.813 165 M CB 3.583 36.193 32.600 0.018 0.000 1.626 165 M HN -0.069 nan 8.290 nan 0.000 0.507 166 E N 1.086 121.384 120.200 0.162 0.000 2.238 166 E HA 0.761 5.109 4.350 -0.003 0.000 0.267 166 E C -1.924 174.687 176.600 0.017 0.000 0.887 166 E CA -0.765 55.745 56.400 0.184 0.000 0.769 166 E CB 2.520 32.390 29.700 0.283 0.000 1.187 166 E HN 0.725 nan 8.360 nan 0.000 0.416 167 L N 4.137 125.321 121.223 -0.064 0.000 2.365 167 L HA 0.413 4.751 4.340 -0.003 0.000 0.267 167 L C -1.671 175.168 176.870 -0.051 0.000 1.033 167 L CA -2.154 52.635 54.840 -0.086 0.000 0.802 167 L CB 0.947 42.914 42.059 -0.153 0.000 1.267 167 L HN 0.549 nan 8.230 nan 0.000 0.457 168 P HA -0.124 nan 4.420 nan 0.000 0.219 168 P C 1.161 178.449 177.300 -0.020 0.000 1.146 168 P CA 1.090 64.182 63.100 -0.014 0.000 0.808 168 P CB -0.094 31.605 31.700 -0.002 0.000 0.779 169 T N -5.175 109.360 114.554 -0.031 0.000 3.160 169 T HA 0.279 4.627 4.350 -0.003 0.000 0.257 169 T C 1.506 176.169 174.700 -0.062 0.000 1.147 169 T CA 0.508 62.587 62.100 -0.035 0.000 1.064 169 T CB -0.975 67.877 68.868 -0.026 0.000 0.949 169 T HN 0.255 nan 8.240 nan 0.000 0.526 170 G N 0.738 109.485 108.800 -0.089 0.000 2.157 170 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.248 170 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.248 170 G C 0.147 174.851 174.900 -0.326 0.000 0.979 170 G CA 0.111 45.130 45.100 -0.136 0.000 0.650 170 G HN 1.346 nan 8.290 nan 0.000 0.529 171 V N -2.815 116.918 119.914 -0.301 0.000 3.234 171 V HA 0.937 5.055 4.120 -0.003 0.000 0.317 171 V C 0.232 176.072 176.094 -0.424 0.000 1.081 171 V CA -1.235 60.850 62.300 -0.359 0.000 1.037 171 V CB 1.382 33.134 31.823 -0.118 0.000 1.148 171 V HN 0.336 nan 8.190 nan 0.000 0.453 172 H N 0.145 119.320 119.070 0.175 0.000 2.622 172 H HA 0.901 5.456 4.556 -0.002 0.000 0.363 172 H C -0.114 175.389 175.328 0.292 0.000 1.151 172 H CA 0.133 56.369 56.048 0.312 0.000 1.184 172 H CB 1.941 31.996 29.762 0.489 0.000 1.643 172 H HN 1.181 nan 8.280 nan 0.000 0.531 173 A N 1.348 124.446 122.820 0.462 0.000 2.539 173 A HA 0.849 5.167 4.320 -0.003 0.000 0.296 173 A C -0.427 177.478 177.584 0.535 0.000 1.073 173 A CA -0.016 52.274 52.037 0.422 0.000 0.700 173 A CB 1.732 20.727 19.000 -0.008 0.000 1.296 173 A HN 0.903 nan 8.150 nan 0.000 0.405 174 G N -0.699 108.412 108.800 0.517 0.000 2.561 174 G HA2 0.751 4.708 3.960 -0.003 0.000 0.310 174 G HA3 0.751 4.708 3.960 -0.003 0.000 0.310 174 G C -0.520 174.132 174.900 -0.413 0.000 1.292 174 G CA 0.394 45.418 45.100 -0.127 0.000 0.811 174 G HN 1.660 nan 8.290 nan 0.000 0.482 175 T N -1.807 112.338 114.554 -0.682 0.000 2.926 175 T HA 0.673 5.021 4.350 -0.003 0.000 0.289 175 T C -0.388 174.113 174.700 -0.332 0.000 1.054 175 T CA -0.057 61.651 62.100 -0.654 0.000 1.015 175 T CB 1.885 70.242 68.868 -0.852 0.000 1.167 175 T HN 0.799 nan 8.240 nan 0.000 0.526 176 D N 0.343 120.476 120.400 -0.446 0.000 2.433 176 D HA 0.164 4.801 4.640 -0.003 0.000 0.255 176 D C 1.032 177.121 176.300 -0.352 0.000 1.226 176 D CA -1.000 52.838 54.000 -0.269 0.000 1.015 176 D CB 0.201 40.820 40.800 -0.302 0.000 1.091 176 D HN 0.283 nan 8.370 nan 0.000 0.527 177 L N -0.306 120.649 121.223 -0.447 0.000 2.645 177 L HA 0.062 4.400 4.340 -0.003 0.000 0.235 177 L C 1.085 177.620 176.870 -0.558 0.000 1.150 177 L CA 0.905 55.269 54.840 -0.793 0.000 0.911 177 L CB -1.138 39.877 42.059 -1.740 0.000 1.077 177 L HN 0.526 nan 8.230 nan 0.000 0.438 178 E N -0.479 119.549 120.200 -0.286 0.000 2.474 178 E HA 0.147 4.495 4.350 -0.003 0.000 0.195 178 E C 1.285 177.798 176.600 -0.145 0.000 1.039 178 E CA 0.431 56.755 56.400 -0.128 0.000 0.881 178 E CB 0.466 30.130 29.700 -0.059 0.000 0.970 178 E HN 0.475 nan 8.360 nan 0.000 0.486 179 G N 2.442 111.107 108.800 -0.226 0.000 2.143 179 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.249 179 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.249 179 G C 0.099 174.828 174.900 -0.284 0.000 0.981 179 G CA 0.035 44.990 45.100 -0.241 0.000 0.665 179 G HN 0.115 nan 8.290 nan 0.000 0.528 180 K N 0.157 120.383 120.400 -0.291 0.000 2.248 180 K HA 0.456 4.774 4.320 -0.003 0.000 0.281 180 K C 0.170 176.557 176.600 -0.354 0.000 1.054 180 K CA -0.710 55.426 56.287 -0.250 0.000 0.903 180 K CB 0.757 33.131 32.500 -0.210 0.000 1.077 180 K HN 0.095 nan 8.250 nan 0.000 0.474 181 F N 1.903 121.693 119.950 -0.267 0.000 2.628 181 F HA -0.088 4.437 4.527 -0.003 0.000 0.362 181 F C 0.625 176.286 175.800 -0.232 0.000 1.148 181 F CA 0.484 58.365 58.000 -0.198 0.000 1.352 181 F CB 0.202 39.161 39.000 -0.069 0.000 1.081 181 F HN 0.380 nan 8.300 nan 0.000 0.605 182 Y N 1.895 122.336 120.300 0.236 0.000 2.359 182 Y HA 0.453 5.004 4.550 0.002 0.000 0.334 182 Y C 0.812 176.863 175.900 0.252 0.000 1.058 182 Y CA 0.209 58.439 58.100 0.216 0.000 1.244 182 Y CB 0.502 39.163 38.460 0.335 0.000 1.187 182 Y HN 0.848 nan 8.280 nan 0.000 0.510 183 G N 4.218 112.967 108.800 -0.085 0.000 2.728 183 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.294 183 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.294 183 G C -2.452 172.178 174.900 -0.450 0.000 1.342 183 G CA -0.866 44.023 45.100 -0.351 0.000 0.866 183 G HN 0.517 nan 8.290 nan 0.000 0.534 184 P HA 0.321 nan 4.420 nan 0.000 0.249 184 P C -0.249 176.677 177.300 -0.624 0.000 1.593 184 P CA 0.105 62.859 63.100 -0.576 0.000 0.896 184 P CB -0.475 30.944 31.700 -0.468 0.000 1.581 185 F N 0.645 120.468 119.950 -0.213 0.000 2.403 185 F HA 0.414 4.939 4.527 -0.003 0.000 0.326 185 F C 1.060 176.359 175.800 -0.834 0.000 1.081 185 F CA -1.240 56.487 58.000 -0.454 0.000 1.041 185 F CB 1.008 39.745 39.000 -0.438 0.000 1.234 185 F HN -0.226 nan 8.300 nan 0.000 0.503 186 V N -1.606 117.997 119.914 -0.519 0.000 2.962 186 V HA 0.538 4.656 4.120 -0.003 0.000 0.313 186 V C -1.059 174.815 176.094 -0.368 0.000 1.099 186 V CA -1.163 60.851 62.300 -0.476 0.000 0.971 186 V CB 1.948 33.677 31.823 -0.157 0.000 1.028 186 V HN 0.703 nan 8.190 nan 0.000 0.430 187 D N 2.551 122.900 120.400 -0.085 0.000 2.619 187 D HA 0.328 4.966 4.640 -0.003 0.000 0.224 187 D C 0.208 176.630 176.300 0.204 0.000 1.133 187 D CA -0.227 53.873 54.000 0.167 0.000 1.017 187 D CB -0.195 40.850 40.800 0.409 0.000 1.077 187 D HN 0.864 nan 8.370 nan 0.000 0.503 188 R N -0.146 120.402 120.500 0.081 0.000 2.680 188 R HA 0.403 4.741 4.340 -0.003 0.000 0.269 188 R C -0.979 175.328 176.300 0.011 0.000 1.026 188 R CA -1.085 55.053 56.100 0.064 0.000 0.889 188 R CB 0.638 30.976 30.300 0.063 0.000 1.241 188 R HN 0.000 nan 8.270 nan 0.000 0.463 189 Q N 2.027 121.827 119.800 0.001 0.000 2.513 189 Q HA 0.229 4.567 4.340 -0.003 0.000 0.227 189 Q C -1.155 174.843 176.000 -0.004 0.000 1.257 189 Q CA 0.502 56.299 55.803 -0.009 0.000 0.915 189 Q CB 0.698 29.428 28.738 -0.014 0.000 1.507 189 Q HN 0.677 nan 8.270 nan 0.000 0.543 190 T N 1.482 116.035 114.554 -0.001 0.000 2.843 190 T HA 0.722 5.070 4.350 -0.003 0.000 0.302 190 T C -1.273 173.432 174.700 0.008 0.000 1.232 190 T CA -0.300 61.802 62.100 0.003 0.000 1.009 190 T CB 1.021 69.891 68.868 0.003 0.000 1.254 190 T HN 0.629 nan 8.240 nan 0.000 0.504 191 A N 2.888 125.715 122.820 0.011 0.000 2.515 191 A HA 0.518 4.836 4.320 -0.003 0.000 0.263 191 A C 0.011 177.616 177.584 0.034 0.000 1.096 191 A CA 0.314 52.362 52.037 0.019 0.000 0.769 191 A CB -0.348 18.663 19.000 0.017 0.000 1.040 191 A HN 0.717 nan 8.150 nan 0.000 0.505 192 Q N 0.535 120.365 119.800 0.050 0.000 2.359 192 Q HA 0.688 5.026 4.340 -0.003 0.000 0.274 192 Q C -0.935 175.132 176.000 0.112 0.000 1.074 192 Q CA -0.692 55.174 55.803 0.106 0.000 0.810 192 Q CB 2.582 31.410 28.738 0.150 0.000 1.342 192 Q HN 0.954 nan 8.270 nan 0.000 0.427 193 A N 0.910 123.836 122.820 0.176 0.000 2.455 193 A HA 0.814 5.132 4.320 -0.003 0.000 0.300 193 A C -0.878 176.869 177.584 0.272 0.000 1.040 193 A CA -0.550 51.578 52.037 0.151 0.000 0.697 193 A CB 1.448 20.503 19.000 0.092 0.000 1.265 193 A HN 0.773 nan 8.150 nan 0.000 0.407 194 A N 1.342 124.298 122.820 0.226 0.000 2.540 194 A HA 0.499 4.817 4.320 -0.003 0.000 0.239 194 A C 1.028 178.738 177.584 0.209 0.000 1.061 194 A CA 0.632 52.853 52.037 0.306 0.000 0.758 194 A CB -0.289 18.808 19.000 0.162 0.000 0.991 194 A HN 2.006 nan 8.150 nan 0.000 0.502 195 G N 1.319 110.243 108.800 0.206 0.000 2.684 195 G HA2 0.417 4.375 3.960 -0.003 0.000 0.255 195 G HA3 0.417 4.375 3.960 -0.003 0.000 0.255 195 G C 0.314 175.264 174.900 0.083 0.000 1.219 195 G CA 0.040 45.206 45.100 0.111 0.000 0.901 195 G HN 0.839 nan 8.290 nan 0.000 0.548 196 T N 0.627 115.213 114.554 0.053 0.000 2.934 196 T HA 0.175 4.523 4.350 -0.003 0.000 0.306 196 T C 0.107 174.823 174.700 0.027 0.000 1.042 196 T CA 0.402 62.523 62.100 0.035 0.000 1.145 196 T CB 0.978 69.861 68.868 0.026 0.000 0.982 196 T HN 0.527 nan 8.240 nan 0.000 0.544 197 D N 0.644 121.053 120.400 0.014 0.000 2.385 197 D HA 0.629 5.267 4.640 -0.003 0.000 0.254 197 D C -0.001 176.288 176.300 -0.018 0.000 1.053 197 D CA -0.304 53.692 54.000 -0.006 0.000 0.992 197 D CB 1.251 42.043 40.800 -0.014 0.000 1.145 197 D HN 0.642 nan 8.370 nan 0.000 0.523 198 T N -2.346 112.182 114.554 -0.043 0.000 2.865 198 T HA 0.539 4.887 4.350 -0.003 0.000 0.294 198 T C -0.389 174.233 174.700 -0.131 0.000 1.119 198 T CA -0.879 61.187 62.100 -0.057 0.000 1.007 198 T CB 1.081 69.934 68.868 -0.025 0.000 1.225 198 T HN 0.176 nan 8.240 nan 0.000 0.515 199 T N 1.666 116.076 114.554 -0.240 0.000 2.869 199 T HA 0.406 4.754 4.350 -0.003 0.000 0.295 199 T C 0.439 174.919 174.700 -0.367 0.000 0.987 199 T CA -0.425 61.416 62.100 -0.430 0.000 1.109 199 T CB -0.049 68.254 68.868 -0.942 0.000 0.932 199 T HN 0.495 nan 8.240 nan 0.000 0.518 200 I N 3.962 124.370 120.570 -0.269 0.000 2.357 200 I HA 0.035 4.203 4.170 -0.003 0.000 0.300 200 I C 1.768 177.804 176.117 -0.135 0.000 1.159 200 I CA -0.177 61.023 61.300 -0.166 0.000 1.339 200 I CB -0.085 37.837 38.000 -0.130 0.000 1.458 200 I HN 0.741 nan 8.210 nan 0.000 0.577 201 T N 4.663 119.187 114.554 -0.049 0.000 2.699 201 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 201 T C 1.834 176.587 174.700 0.090 0.000 1.036 201 T CA 1.388 63.578 62.100 0.151 0.000 1.147 201 T CB -0.109 68.972 68.868 0.354 0.000 0.862 201 T HN 0.498 nan 8.240 nan 0.000 0.446 202 L N 2.079 123.277 121.223 -0.043 0.000 2.012 202 L HA -0.101 4.236 4.340 -0.003 0.000 0.210 202 L C 1.903 178.791 176.870 0.030 0.000 1.073 202 L CA 1.796 56.593 54.840 -0.073 0.000 0.748 202 L CB -1.037 40.849 42.059 -0.287 0.000 0.891 202 L HN 0.110 nan 8.230 nan 0.000 0.431 203 N N -0.526 118.185 118.700 0.017 0.000 2.069 203 N HA -0.162 4.576 4.740 -0.003 0.000 0.191 203 N C 1.908 177.504 175.510 0.144 0.000 1.031 203 N CA 1.762 54.863 53.050 0.085 0.000 0.852 203 N CB -0.789 37.715 38.487 0.030 0.000 1.018 203 N HN 0.286 nan 8.380 nan 0.000 0.423 204 V N 1.515 121.489 119.914 0.100 0.000 2.282 204 V HA -0.213 3.905 4.120 -0.003 0.000 0.249 204 V C 2.343 178.582 176.094 0.242 0.000 1.057 204 V CA 1.374 63.777 62.300 0.171 0.000 1.032 204 V CB -0.677 31.262 31.823 0.195 0.000 0.645 204 V HN 0.249 nan 8.190 nan 0.000 0.447 205 L N 0.014 121.340 121.223 0.172 0.000 2.046 205 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 205 L C 2.774 179.775 176.870 0.219 0.000 1.077 205 L CA 1.586 56.503 54.840 0.128 0.000 0.747 205 L CB -0.859 41.272 42.059 0.121 0.000 0.896 205 L HN 0.363 nan 8.230 nan 0.000 0.432 206 A N -0.476 122.500 122.820 0.260 0.000 1.908 206 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 206 A C 2.032 179.748 177.584 0.220 0.000 1.181 206 A CA 1.925 54.129 52.037 0.279 0.000 0.627 206 A CB -1.140 17.999 19.000 0.232 0.000 0.818 206 A HN 0.681 nan 8.150 nan 0.000 0.445 207 W N 0.478 121.757 121.300 -0.035 0.000 2.467 207 W HA -0.012 4.643 4.660 -0.009 0.000 0.275 207 W C 1.547 177.887 176.519 -0.298 0.000 1.239 207 W CA 1.355 58.565 57.345 -0.225 0.000 1.266 207 W CB -0.151 29.242 29.460 -0.113 0.000 1.112 207 W HN 0.241 nan 8.180 nan 0.000 0.576 208 L N -0.393 120.699 121.223 -0.218 0.000 2.093 208 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 208 L C 2.270 178.905 176.870 -0.393 0.000 1.085 208 L CA 1.263 55.775 54.840 -0.548 0.000 0.755 208 L CB -1.227 40.524 42.059 -0.512 0.000 0.904 208 L HN -0.022 nan 8.230 nan 0.000 0.435 209 Y N 0.189 120.394 120.300 -0.159 0.000 2.165 209 Y HA -0.282 4.264 4.550 -0.006 0.000 0.286 209 Y C 2.694 178.465 175.900 -0.215 0.000 1.155 209 Y CA 1.224 59.245 58.100 -0.130 0.000 1.164 209 Y CB -0.877 37.538 38.460 -0.076 0.000 0.978 209 Y HN 0.136 nan 8.280 nan 0.000 0.513 210 A N 0.210 122.905 122.820 -0.208 0.000 1.903 210 A HA -0.279 4.039 4.320 -0.003 0.000 0.219 210 A C 2.481 179.779 177.584 -0.476 0.000 1.191 210 A CA 2.446 54.192 52.037 -0.485 0.000 0.638 210 A CB -1.376 16.976 19.000 -1.080 0.000 0.823 210 A HN 0.446 nan 8.150 nan 0.000 0.451 211 A N -0.912 121.582 122.820 -0.544 0.000 1.898 211 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 211 A C 2.247 179.744 177.584 -0.144 0.000 1.181 211 A CA 1.749 53.550 52.037 -0.393 0.000 0.620 211 A CB -0.901 17.802 19.000 -0.496 0.000 0.819 211 A HN 0.430 nan 8.150 nan 0.000 0.442 212 V N 0.374 120.233 119.914 -0.092 0.000 2.343 212 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 212 V C 2.411 178.483 176.094 -0.037 0.000 1.051 212 V CA 1.971 64.225 62.300 -0.077 0.000 1.036 212 V CB -0.689 31.091 31.823 -0.071 0.000 0.654 212 V HN 0.571 nan 8.190 nan 0.000 0.451 213 I N 0.366 120.922 120.570 -0.023 0.000 2.286 213 I HA -0.266 3.902 4.170 -0.003 0.000 0.248 213 I C 2.069 178.212 176.117 0.044 0.000 1.115 213 I CA 1.818 63.125 61.300 0.012 0.000 1.392 213 I CB -0.529 37.469 38.000 -0.003 0.000 1.065 213 I HN 0.428 nan 8.210 nan 0.000 0.418 214 N N 0.098 118.800 118.700 0.003 0.000 2.515 214 N HA 0.001 4.739 4.740 -0.003 0.000 0.185 214 N C 1.116 176.725 175.510 0.167 0.000 1.109 214 N CA 0.670 53.755 53.050 0.058 0.000 0.903 214 N CB 0.458 38.938 38.487 -0.012 0.000 0.969 214 N HN 0.502 nan 8.380 nan 0.000 0.450 215 G N 0.822 109.682 108.800 0.100 0.000 2.198 215 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.156 215 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.156 215 G C -0.776 174.084 174.900 -0.066 0.000 1.012 215 G CA -0.566 44.568 45.100 0.057 0.000 0.692 215 G HN 0.239 nan 8.290 nan 0.000 0.492 216 D N -0.007 120.359 120.400 -0.056 0.000 2.256 216 D HA 0.633 5.271 4.640 -0.003 0.000 0.240 216 D C 1.170 177.293 176.300 -0.294 0.000 1.062 216 D CA -0.602 53.357 54.000 -0.069 0.000 0.832 216 D CB 0.846 41.692 40.800 0.077 0.000 1.135 216 D HN 0.207 nan 8.370 nan 0.000 0.484 217 R N 2.900 123.176 120.500 -0.373 0.000 2.508 217 R HA 0.120 4.458 4.340 -0.003 0.000 0.300 217 R C 1.511 177.350 176.300 -0.769 0.000 0.970 217 R CA -0.347 55.371 56.100 -0.638 0.000 1.102 217 R CB 0.390 30.468 30.300 -0.370 0.000 1.246 217 R HN 0.620 nan 8.270 nan 0.000 0.539 218 W N 1.153 122.091 121.300 -0.602 0.000 2.392 218 W HA -0.178 4.478 4.660 -0.006 0.000 0.279 218 W C 0.430 176.778 176.519 -0.285 0.000 1.225 218 W CA 0.727 57.877 57.345 -0.326 0.000 1.233 218 W CB -0.554 28.835 29.460 -0.118 0.000 1.122 218 W HN 0.021 nan 8.180 nan 0.000 0.561 219 F N 0.323 119.788 119.950 -0.809 0.000 2.765 219 F HA 0.438 4.964 4.527 -0.002 0.000 0.302 219 F C 0.940 176.499 175.800 -0.403 0.000 1.111 219 F CA -1.111 56.367 58.000 -0.870 0.000 1.359 219 F CB -1.395 36.796 39.000 -1.348 0.000 1.097 219 F HN -0.350 nan 8.300 nan 0.000 0.577 220 L N 2.372 123.265 121.223 -0.549 0.000 2.464 220 L HA 0.217 4.555 4.340 -0.003 0.000 0.264 220 L C -0.201 176.579 176.870 -0.149 0.000 1.199 220 L CA -0.423 54.242 54.840 -0.292 0.000 0.818 220 L CB 0.523 42.368 42.059 -0.356 0.000 1.102 220 L HN 0.375 nan 8.230 nan 0.000 0.473 221 N N -0.373 118.267 118.700 -0.099 0.000 2.972 221 N HA 0.282 5.020 4.740 -0.003 0.000 0.262 221 N C -0.348 175.043 175.510 -0.199 0.000 1.478 221 N CA -1.141 51.846 53.050 -0.106 0.000 0.841 221 N CB 0.809 39.327 38.487 0.052 0.000 1.512 221 N HN 0.474 nan 8.380 nan 0.000 0.548 222 R N -0.854 119.383 120.500 -0.439 0.000 2.317 222 R HA 0.338 4.676 4.340 -0.003 0.000 0.208 222 R C -0.565 175.469 176.300 -0.442 0.000 0.914 222 R CA -0.146 55.681 56.100 -0.453 0.000 1.060 222 R CB -0.525 29.464 30.300 -0.518 0.000 1.015 222 R HN 0.329 nan 8.270 nan 0.000 0.498 223 F N 0.240 120.182 119.950 -0.013 0.000 2.380 223 F HA 0.396 4.920 4.527 -0.004 0.000 0.321 223 F C 0.967 176.765 175.800 -0.002 0.000 1.103 223 F CA -0.701 57.297 58.000 -0.003 0.000 1.067 223 F CB 1.573 40.577 39.000 0.005 0.000 1.265 223 F HN -0.203 nan 8.300 nan 0.000 0.517 224 T N -0.678 114.011 114.554 0.225 0.000 2.858 224 T HA 0.593 4.940 4.350 -0.003 0.000 0.285 224 T C -1.017 173.755 174.700 0.120 0.000 1.052 224 T CA -0.342 61.833 62.100 0.126 0.000 1.009 224 T CB 1.852 70.768 68.868 0.080 0.000 1.241 224 T HN 0.707 nan 8.240 nan 0.000 0.542 225 T N 0.570 115.177 114.554 0.089 0.000 2.868 225 T HA 0.625 4.973 4.350 -0.003 0.000 0.306 225 T C -0.553 174.195 174.700 0.081 0.000 1.224 225 T CA -0.402 61.754 62.100 0.093 0.000 1.012 225 T CB 1.287 70.234 68.868 0.132 0.000 1.221 225 T HN 0.959 nan 8.240 nan 0.000 0.499 226 T N 2.114 116.718 114.554 0.084 0.000 2.904 226 T HA 0.383 4.731 4.350 -0.003 0.000 0.290 226 T C 1.769 176.536 174.700 0.112 0.000 1.018 226 T CA -0.870 61.277 62.100 0.078 0.000 1.075 226 T CB 0.592 69.499 68.868 0.065 0.000 0.986 226 T HN 0.538 nan 8.240 nan 0.000 0.523 227 L N 1.323 122.604 121.223 0.097 0.000 1.990 227 L HA -0.203 4.135 4.340 -0.003 0.000 0.213 227 L C 2.838 179.813 176.870 0.175 0.000 1.072 227 L CA 1.962 56.881 54.840 0.132 0.000 0.755 227 L CB -0.666 41.447 42.059 0.090 0.000 0.889 227 L HN 0.868 nan 8.230 nan 0.000 0.432 228 N N -0.410 118.359 118.700 0.115 0.000 2.104 228 N HA -0.224 4.514 4.740 -0.003 0.000 0.190 228 N C 1.295 176.858 175.510 0.089 0.000 1.024 228 N CA 1.709 54.815 53.050 0.093 0.000 0.853 228 N CB 0.059 38.582 38.487 0.061 0.000 1.008 228 N HN 0.373 nan 8.380 nan 0.000 0.424 229 D N 0.026 120.482 120.400 0.094 0.000 2.144 229 D HA -0.123 4.515 4.640 -0.003 0.000 0.200 229 D C 1.585 177.935 176.300 0.083 0.000 0.978 229 D CA 0.446 54.489 54.000 0.071 0.000 0.833 229 D CB -0.420 40.416 40.800 0.061 0.000 0.961 229 D HN 0.276 nan 8.370 nan 0.000 0.470 230 F N 2.118 122.082 119.950 0.023 0.000 2.102 230 F HA -0.178 4.347 4.527 -0.004 0.000 0.298 230 F C 1.819 177.641 175.800 0.037 0.000 1.105 230 F CA 1.201 59.216 58.000 0.024 0.000 1.239 230 F CB -0.237 38.784 39.000 0.035 0.000 0.991 230 F HN -0.156 nan 8.300 nan 0.000 0.474 231 N N 0.814 119.535 118.700 0.034 0.000 2.289 231 N HA -0.147 4.591 4.740 -0.003 0.000 0.184 231 N C 1.973 177.423 175.510 -0.100 0.000 1.016 231 N CA 1.344 54.372 53.050 -0.037 0.000 0.872 231 N CB -0.508 38.048 38.487 0.114 0.000 0.973 231 N HN 0.379 nan 8.380 nan 0.000 0.433 232 L N -0.047 121.131 121.223 -0.075 0.000 2.093 232 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 232 L C 2.095 178.901 176.870 -0.106 0.000 1.085 232 L CA 0.581 55.380 54.840 -0.068 0.000 0.755 232 L CB -0.212 41.825 42.059 -0.037 0.000 0.904 232 L HN -0.031 nan 8.230 nan 0.000 0.435 233 V N -0.235 119.576 119.914 -0.171 0.000 2.283 233 V HA -0.248 3.870 4.120 -0.003 0.000 0.243 233 V C 2.752 178.730 176.094 -0.193 0.000 1.039 233 V CA 1.626 63.833 62.300 -0.154 0.000 1.016 233 V CB -0.950 30.754 31.823 -0.198 0.000 0.650 233 V HN 0.460 nan 8.190 nan 0.000 0.449 234 A N -0.293 122.239 122.820 -0.480 0.000 1.884 234 A HA -0.378 3.940 4.320 -0.003 0.000 0.219 234 A C 2.302 179.865 177.584 -0.035 0.000 1.197 234 A CA 2.878 54.723 52.037 -0.321 0.000 0.637 234 A CB -0.687 18.123 19.000 -0.317 0.000 0.827 234 A HN 0.505 nan 8.150 nan 0.000 0.450 235 M N -0.490 119.083 119.600 -0.045 0.000 2.149 235 M HA -0.231 4.247 4.480 -0.003 0.000 0.261 235 M C 2.107 178.389 176.300 -0.031 0.000 1.064 235 M CA 2.421 57.717 55.300 -0.007 0.000 1.102 235 M CB -0.154 32.435 32.600 -0.019 0.000 1.369 235 M HN 0.559 nan 8.290 nan 0.000 0.408 236 K N -0.875 119.472 120.400 -0.089 0.000 2.217 236 K HA -0.143 4.175 4.320 -0.003 0.000 0.202 236 K C 0.698 177.113 176.600 -0.310 0.000 1.051 236 K CA 1.520 57.679 56.287 -0.214 0.000 0.952 236 K CB -0.314 32.009 32.500 -0.295 0.000 0.736 236 K HN 0.419 nan 8.250 nan 0.000 0.453 237 Y N 0.799 121.070 120.300 -0.049 0.000 2.493 237 Y HA 0.210 4.758 4.550 -0.003 0.000 0.275 237 Y C -0.112 175.884 175.900 0.161 0.000 1.183 237 Y CA -0.187 57.914 58.100 0.002 0.000 1.258 237 Y CB 0.135 38.513 38.460 -0.137 0.000 1.108 237 Y HN 0.220 nan 8.280 nan 0.000 0.521 238 N N 0.009 118.834 118.700 0.208 0.000 2.756 238 N HA -0.267 4.471 4.740 -0.003 0.000 0.248 238 N C -1.567 174.100 175.510 0.262 0.000 1.062 238 N CA 0.381 53.540 53.050 0.182 0.000 0.696 238 N CB -1.734 36.822 38.487 0.114 0.000 0.946 238 N HN 0.266 nan 8.380 nan 0.000 0.548 239 Y N 0.601 120.929 120.300 0.048 0.000 2.387 239 Y HA 0.402 4.951 4.550 -0.001 0.000 0.330 239 Y C 1.068 177.007 175.900 0.065 0.000 1.133 239 Y CA -0.940 57.195 58.100 0.058 0.000 1.152 239 Y CB 0.972 39.472 38.460 0.066 0.000 1.215 239 Y HN 0.088 nan 8.280 nan 0.000 0.466 240 E N 4.398 124.689 120.200 0.152 0.000 2.413 240 E HA 0.071 4.419 4.350 -0.003 0.000 0.263 240 E C -2.329 174.415 176.600 0.241 0.000 1.015 240 E CA -1.572 54.922 56.400 0.157 0.000 0.916 240 E CB 0.116 29.892 29.700 0.125 0.000 0.947 240 E HN 0.285 nan 8.360 nan 0.000 0.440 241 P HA -0.017 nan 4.420 nan 0.000 0.269 241 P C -0.766 176.725 177.300 0.318 0.000 1.209 241 P CA -0.215 63.023 63.100 0.231 0.000 0.776 241 P CB 0.436 32.225 31.700 0.149 0.000 0.876 242 L N 3.388 124.847 121.223 0.392 0.000 2.326 242 L HA 0.470 4.808 4.340 -0.003 0.000 0.278 242 L C 0.384 177.365 176.870 0.184 0.000 1.092 242 L CA 0.441 55.499 54.840 0.364 0.000 0.810 242 L CB 0.664 42.896 42.059 0.288 0.000 1.153 242 L HN 0.487 nan 8.230 nan 0.000 0.439 243 T N 0.479 115.057 114.554 0.040 0.000 2.950 243 T HA 0.310 4.658 4.350 -0.003 0.000 0.288 243 T C 0.538 175.204 174.700 -0.057 0.000 1.035 243 T CA -0.495 61.543 62.100 -0.103 0.000 1.028 243 T CB 1.409 70.070 68.868 -0.346 0.000 1.109 243 T HN 0.549 nan 8.240 nan 0.000 0.514 244 Q N 0.311 120.088 119.800 -0.039 0.000 2.124 244 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 244 Q C 1.428 177.423 176.000 -0.008 0.000 0.977 244 Q CA 2.063 57.862 55.803 -0.008 0.000 0.850 244 Q CB -0.672 28.066 28.738 -0.000 0.000 0.901 244 Q HN 0.766 nan 8.270 nan 0.000 0.429 245 D N -0.988 119.381 120.400 -0.052 0.000 2.144 245 D HA -0.163 4.475 4.640 -0.003 0.000 0.199 245 D C 1.606 177.953 176.300 0.077 0.000 0.984 245 D CA 1.481 55.473 54.000 -0.014 0.000 0.834 245 D CB -0.331 40.440 40.800 -0.048 0.000 0.955 245 D HN 0.597 nan 8.370 nan 0.000 0.465 246 H N -0.211 118.888 119.070 0.049 0.000 2.357 246 H HA -0.030 4.525 4.556 -0.001 0.000 0.301 246 H C 2.283 177.635 175.328 0.039 0.000 1.082 246 H CA 0.611 56.691 56.048 0.052 0.000 1.342 246 H CB 0.138 29.939 29.762 0.064 0.000 1.389 246 H HN -0.070 nan 8.280 nan 0.000 0.511 247 V N 1.435 121.435 119.914 0.144 0.000 2.282 247 V HA -0.301 3.817 4.120 -0.003 0.000 0.249 247 V C 1.789 177.916 176.094 0.055 0.000 1.057 247 V CA 2.113 64.459 62.300 0.076 0.000 1.032 247 V CB -0.369 31.481 31.823 0.044 0.000 0.645 247 V HN 0.475 nan 8.190 nan 0.000 0.447 248 D N -0.111 120.321 120.400 0.053 0.000 2.104 248 D HA -0.139 4.499 4.640 -0.003 0.000 0.194 248 D C 2.047 178.370 176.300 0.039 0.000 0.994 248 D CA 1.405 55.428 54.000 0.038 0.000 0.830 248 D CB -0.361 40.462 40.800 0.037 0.000 0.959 248 D HN 0.409 nan 8.370 nan 0.000 0.452 249 I N 0.486 121.098 120.570 0.069 0.000 2.248 249 I HA -0.261 3.907 4.170 -0.003 0.000 0.248 249 I C 2.033 178.165 176.117 0.026 0.000 1.107 249 I CA 0.828 62.169 61.300 0.069 0.000 1.373 249 I CB -0.123 37.944 38.000 0.112 0.000 1.055 249 I HN -0.002 nan 8.210 nan 0.000 0.418 250 L N 0.242 121.469 121.223 0.008 0.000 2.610 250 L HA 0.024 4.362 4.340 -0.003 0.000 0.232 250 L C 2.437 179.207 176.870 -0.166 0.000 1.149 250 L CA 0.350 55.140 54.840 -0.084 0.000 0.872 250 L CB -0.803 41.239 42.059 -0.027 0.000 0.992 250 L HN 0.277 nan 8.230 nan 0.000 0.447 251 G N 1.700 110.450 108.800 -0.082 0.000 2.586 251 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 251 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 251 G C -0.630 174.201 174.900 -0.116 0.000 1.216 251 G CA 0.893 45.945 45.100 -0.080 0.000 0.786 251 G HN 0.309 nan 8.290 nan 0.000 0.583 252 P HA -0.044 nan 4.420 nan 0.000 0.216 252 P C 2.061 179.266 177.300 -0.158 0.000 1.150 252 P CA 0.772 63.816 63.100 -0.094 0.000 0.837 252 P CB -0.134 31.534 31.700 -0.054 0.000 0.786 253 L N -1.316 119.747 121.223 -0.267 0.000 2.109 253 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 253 L C 2.598 179.118 176.870 -0.584 0.000 1.086 253 L CA 1.395 55.980 54.840 -0.425 0.000 0.760 253 L CB -0.950 40.750 42.059 -0.597 0.000 0.910 253 L HN 0.042 nan 8.230 nan 0.000 0.437 254 S N -0.286 115.050 115.700 -0.607 0.000 2.368 254 S HA -0.177 4.291 4.470 -0.003 0.000 0.225 254 S C 2.083 176.620 174.600 -0.105 0.000 1.030 254 S CA 1.331 59.336 58.200 -0.325 0.000 0.999 254 S CB -0.017 63.076 63.200 -0.177 0.000 0.844 254 S HN 0.449 nan 8.310 nan 0.000 0.459 255 A N 0.593 123.348 122.820 -0.109 0.000 1.897 255 A HA -0.031 4.287 4.320 -0.003 0.000 0.215 255 A C 2.121 179.681 177.584 -0.039 0.000 1.181 255 A CA 1.467 53.471 52.037 -0.054 0.000 0.620 255 A CB -0.863 18.108 19.000 -0.049 0.000 0.821 255 A HN 0.678 nan 8.150 nan 0.000 0.443 256 Q N -0.264 119.503 119.800 -0.055 0.000 2.181 256 Q HA -0.168 4.170 4.340 -0.003 0.000 0.205 256 Q C 1.804 177.803 176.000 -0.002 0.000 0.980 256 Q CA 2.069 57.855 55.803 -0.028 0.000 0.862 256 Q CB -0.120 28.597 28.738 -0.035 0.000 0.905 256 Q HN 0.775 nan 8.270 nan 0.000 0.429 257 T N -5.318 109.246 114.554 0.017 0.000 3.040 257 T HA 0.293 4.641 4.350 -0.003 0.000 0.250 257 T C 1.201 175.926 174.700 0.042 0.000 1.058 257 T CA 0.446 62.581 62.100 0.058 0.000 0.988 257 T CB 0.664 69.634 68.868 0.170 0.000 0.993 257 T HN 0.419 nan 8.240 nan 0.000 0.519 258 G N 1.713 110.531 108.800 0.030 0.000 2.168 258 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.257 258 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.257 258 G C -0.050 174.871 174.900 0.036 0.000 0.997 258 G CA 0.382 45.493 45.100 0.018 0.000 0.708 258 G HN 0.680 nan 8.290 nan 0.000 0.520 259 I N 1.123 121.752 120.570 0.099 0.000 2.362 259 I HA 0.603 4.771 4.170 -0.003 0.000 0.289 259 I C 0.869 177.085 176.117 0.165 0.000 0.994 259 I CA -0.593 60.774 61.300 0.112 0.000 1.158 259 I CB 1.721 39.786 38.000 0.108 0.000 1.315 259 I HN 0.255 nan 8.210 nan 0.000 0.451 260 A N 5.549 128.421 122.820 0.087 0.000 2.511 260 A HA 0.211 4.529 4.320 -0.003 0.000 0.242 260 A C 1.370 179.027 177.584 0.120 0.000 1.069 260 A CA -0.288 51.797 52.037 0.080 0.000 0.763 260 A CB 0.406 19.430 19.000 0.040 0.000 1.001 260 A HN 0.672 nan 8.150 nan 0.000 0.498 261 V N 3.102 123.092 119.914 0.126 0.000 2.282 261 V HA -0.294 3.824 4.120 -0.003 0.000 0.249 261 V C 2.354 178.467 176.094 0.032 0.000 1.057 261 V CA 2.424 64.805 62.300 0.135 0.000 1.032 261 V CB -0.947 30.925 31.823 0.082 0.000 0.645 261 V HN 0.827 nan 8.190 nan 0.000 0.447 262 L N -0.471 120.759 121.223 0.012 0.000 2.291 262 L HA -0.116 4.222 4.340 -0.003 0.000 0.214 262 L C 2.284 179.152 176.870 -0.003 0.000 1.120 262 L CA 1.025 55.856 54.840 -0.016 0.000 0.799 262 L CB -0.606 41.459 42.059 0.010 0.000 0.925 262 L HN 0.367 nan 8.230 nan 0.000 0.446 263 D N -0.137 120.270 120.400 0.013 0.000 2.097 263 D HA -0.205 4.433 4.640 -0.003 0.000 0.197 263 D C 2.085 178.372 176.300 -0.023 0.000 0.984 263 D CA 1.234 55.239 54.000 0.009 0.000 0.826 263 D CB 0.041 40.844 40.800 0.004 0.000 0.973 263 D HN 0.165 nan 8.370 nan 0.000 0.460 264 M N 0.268 119.837 119.600 -0.052 0.000 2.213 264 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 264 M C 2.057 178.284 176.300 -0.122 0.000 1.062 264 M CA 1.097 56.316 55.300 -0.135 0.000 1.105 264 M CB -0.266 32.159 32.600 -0.291 0.000 1.385 264 M HN 0.010 nan 8.290 nan 0.000 0.417 265 C N -0.341 118.871 119.300 -0.148 0.000 2.425 265 C HA -0.049 4.409 4.460 -0.003 0.000 0.277 265 C C 2.871 177.849 174.990 -0.020 0.000 1.280 265 C CA 0.899 59.752 59.018 -0.275 0.000 1.744 265 C CB -1.743 25.698 27.740 -0.498 0.000 1.989 265 C HN 0.705 nan 8.230 nan 0.000 0.491 266 A N 0.550 123.390 122.820 0.033 0.000 1.902 266 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 266 A C 2.363 180.001 177.584 0.091 0.000 1.181 266 A CA 2.051 54.151 52.037 0.105 0.000 0.623 266 A CB -0.869 18.216 19.000 0.141 0.000 0.818 266 A HN 0.563 nan 8.150 nan 0.000 0.443 267 A N -0.253 122.594 122.820 0.045 0.000 1.877 267 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 267 A C 2.215 179.804 177.584 0.007 0.000 1.186 267 A CA 1.502 53.559 52.037 0.033 0.000 0.620 267 A CB -0.714 18.298 19.000 0.021 0.000 0.822 267 A HN 0.527 nan 8.150 nan 0.000 0.443 268 L N -0.344 120.876 121.223 -0.005 0.000 2.013 268 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 268 L C 2.690 179.569 176.870 0.014 0.000 1.073 268 L CA 2.470 57.316 54.840 0.010 0.000 0.753 268 L CB -0.373 41.737 42.059 0.084 0.000 0.890 268 L HN 0.575 nan 8.230 nan 0.000 0.432 269 K N 0.102 120.570 120.400 0.114 0.000 2.063 269 K HA -0.304 4.014 4.320 -0.003 0.000 0.208 269 K C 1.949 178.510 176.600 -0.066 0.000 1.048 269 K CA 2.134 58.434 56.287 0.022 0.000 0.928 269 K CB -0.189 32.387 32.500 0.127 0.000 0.713 269 K HN 0.430 nan 8.250 nan 0.000 0.442 270 E N 0.617 120.810 120.200 -0.011 0.000 2.085 270 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 270 E C 2.153 178.731 176.600 -0.037 0.000 0.994 270 E CA 1.123 57.519 56.400 -0.007 0.000 0.801 270 E CB -0.078 29.660 29.700 0.064 0.000 0.743 270 E HN 0.364 nan 8.360 nan 0.000 0.453 271 L N 0.496 121.684 121.223 -0.059 0.000 2.131 271 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 271 L C 2.505 179.284 176.870 -0.152 0.000 1.092 271 L CA 0.741 55.540 54.840 -0.068 0.000 0.759 271 L CB -0.232 41.774 42.059 -0.088 0.000 0.903 271 L HN 0.271 nan 8.230 nan 0.000 0.435 272 L N -1.109 119.928 121.223 -0.310 0.000 2.109 272 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 272 L C 2.582 179.055 176.870 -0.662 0.000 1.086 272 L CA 1.132 55.578 54.840 -0.657 0.000 0.760 272 L CB -0.288 41.144 42.059 -1.044 0.000 0.910 272 L HN 0.329 nan 8.230 nan 0.000 0.437 273 Q N -0.506 119.082 119.800 -0.354 0.000 2.187 273 Q HA -0.055 4.283 4.340 -0.003 0.000 0.199 273 Q C 1.285 177.274 176.000 -0.019 0.000 0.957 273 Q CA 0.911 56.650 55.803 -0.107 0.000 0.857 273 Q CB 0.211 28.928 28.738 -0.036 0.000 0.929 273 Q HN 0.497 nan 8.270 nan 0.000 0.453 274 N N -0.810 117.876 118.700 -0.023 0.000 2.227 274 N HA 0.133 4.871 4.740 -0.003 0.000 0.196 274 N C 0.429 175.968 175.510 0.048 0.000 1.142 274 N CA 0.907 53.975 53.050 0.030 0.000 0.887 274 N CB 1.579 40.097 38.487 0.051 0.000 1.022 274 N HN 0.198 nan 8.380 nan 0.000 0.500 275 G N 1.301 110.118 108.800 0.028 0.000 2.828 275 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.463 275 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.463 275 G C 0.570 175.555 174.900 0.141 0.000 1.394 275 G CA 0.102 45.239 45.100 0.063 0.000 0.862 275 G HN 0.102 nan 8.290 nan 0.000 0.540 276 M N 0.319 120.025 119.600 0.176 0.000 2.691 276 M HA 0.126 4.604 4.480 -0.003 0.000 0.261 276 M C 1.176 177.562 176.300 0.144 0.000 1.227 276 M CA 0.764 56.242 55.300 0.296 0.000 1.197 276 M CB -0.334 32.465 32.600 0.330 0.000 1.294 276 M HN 0.977 nan 8.290 nan 0.000 0.508 277 N N 2.013 120.770 118.700 0.094 0.000 1.604 277 N HA -0.135 4.603 4.740 -0.003 0.000 0.396 277 N C 0.590 176.101 175.510 0.001 0.000 1.139 277 N CA 0.800 53.878 53.050 0.046 0.000 0.747 277 N CB -0.578 37.933 38.487 0.040 0.000 0.960 277 N HN 0.600 nan 8.380 nan 0.000 0.563 278 G N 1.771 110.565 108.800 -0.010 0.000 2.490 278 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.214 278 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.214 278 G C 0.080 174.929 174.900 -0.084 0.000 1.151 278 G CA 0.155 45.226 45.100 -0.050 0.000 0.684 278 G HN 0.824 nan 8.290 nan 0.000 0.518 279 R N 1.388 121.812 120.500 -0.127 0.000 2.500 279 R HA 0.607 4.945 4.340 -0.003 0.000 0.277 279 R C 0.228 176.537 176.300 0.014 0.000 1.026 279 R CA 0.301 56.258 56.100 -0.238 0.000 1.058 279 R CB 1.192 31.011 30.300 -0.802 0.000 1.078 279 R HN 0.457 nan 8.270 nan 0.000 0.509 280 T N -1.267 113.319 114.554 0.054 0.000 2.912 280 T HA 0.635 4.983 4.350 -0.003 0.000 0.288 280 T C 0.071 175.009 174.700 0.397 0.000 1.030 280 T CA -0.823 61.405 62.100 0.213 0.000 1.020 280 T CB 1.132 70.082 68.868 0.137 0.000 1.056 280 T HN 0.353 nan 8.240 nan 0.000 0.480 281 I N 2.471 123.240 120.570 0.331 0.000 2.436 281 I HA 0.318 4.486 4.170 -0.003 0.000 0.289 281 I C 0.238 176.380 176.117 0.042 0.000 1.010 281 I CA -1.197 60.184 61.300 0.135 0.000 1.098 281 I CB 1.652 39.507 38.000 -0.241 0.000 1.266 281 I HN 0.761 nan 8.210 nan 0.000 0.434 282 L N 6.742 127.928 121.223 -0.062 0.000 3.829 282 L HA -0.317 4.021 4.340 -0.003 0.000 0.440 282 L C 1.247 178.213 176.870 0.161 0.000 1.192 282 L CA 0.893 55.724 54.840 -0.014 0.000 0.848 282 L CB -1.578 40.366 42.059 -0.192 0.000 1.744 282 L HN 1.177 nan 8.230 nan 0.000 0.920 283 G N -1.425 107.468 108.800 0.155 0.000 2.184 283 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.264 283 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.264 283 G C 0.271 175.283 174.900 0.187 0.000 0.975 283 G CA 0.503 45.696 45.100 0.156 0.000 0.642 283 G HN 0.602 nan 8.290 nan 0.000 0.536 284 S N -0.742 115.119 115.700 0.269 0.000 2.489 284 S HA 0.622 5.090 4.470 -0.003 0.000 0.291 284 S C 1.432 176.180 174.600 0.246 0.000 1.151 284 S CA 0.883 59.247 58.200 0.275 0.000 1.082 284 S CB 1.557 64.999 63.200 0.402 0.000 1.019 284 S HN 0.848 nan 8.310 nan 0.000 0.492 285 T N 3.360 118.014 114.554 0.166 0.000 3.043 285 T HA 0.157 4.504 4.350 -0.003 0.000 0.263 285 T C 0.564 175.347 174.700 0.139 0.000 1.094 285 T CA 0.759 62.942 62.100 0.137 0.000 1.127 285 T CB -0.586 68.333 68.868 0.086 0.000 0.905 285 T HN 0.619 nan 8.240 nan 0.000 0.490 286 I N -1.596 119.046 120.570 0.121 0.000 3.067 286 I HA 0.597 4.765 4.170 -0.003 0.000 0.312 286 I C -0.854 175.278 176.117 0.026 0.000 1.073 286 I CA -1.777 59.565 61.300 0.070 0.000 1.016 286 I CB 1.496 39.503 38.000 0.012 0.000 1.227 286 I HN -0.178 nan 8.210 nan 0.000 0.456 287 L N 2.103 123.309 121.223 -0.028 0.000 2.313 287 L HA 0.412 4.750 4.340 -0.003 0.000 0.282 287 L C 0.010 176.580 176.870 -0.499 0.000 1.092 287 L CA -0.096 54.642 54.840 -0.171 0.000 0.831 287 L CB 0.408 42.506 42.059 0.065 0.000 1.159 287 L HN 0.638 nan 8.230 nan 0.000 0.442 288 E N 2.966 122.411 120.200 -1.259 0.000 2.283 288 E HA 0.081 4.429 4.350 -0.003 0.000 0.278 288 E C -0.168 176.068 176.600 -0.606 0.000 1.027 288 E CA -0.338 55.456 56.400 -1.010 0.000 0.843 288 E CB 0.973 29.747 29.700 -1.542 0.000 1.062 288 E HN 0.565 nan 8.360 nan 0.000 0.401 289 D N 3.073 123.268 120.400 -0.342 0.000 2.540 289 D HA 0.013 4.651 4.640 -0.003 0.000 0.229 289 D C -0.181 176.012 176.300 -0.178 0.000 1.250 289 D CA -0.010 53.863 54.000 -0.211 0.000 0.817 289 D CB 0.121 40.783 40.800 -0.229 0.000 1.060 289 D HN 0.530 nan 8.370 nan 0.000 0.508 290 E N 0.029 120.081 120.200 -0.247 0.000 2.451 290 E HA 0.160 4.508 4.350 -0.003 0.000 0.194 290 E C -0.633 175.686 176.600 -0.468 0.000 1.027 290 E CA -0.225 55.967 56.400 -0.348 0.000 0.914 290 E CB 0.330 29.787 29.700 -0.405 0.000 1.054 290 E HN 0.213 nan 8.360 nan 0.000 0.461 291 F N 1.259 121.203 119.950 -0.010 0.000 2.426 291 F HA 0.159 4.681 4.527 -0.008 0.000 0.348 291 F C 1.082 176.954 175.800 0.120 0.000 1.124 291 F CA -1.043 57.023 58.000 0.110 0.000 1.008 291 F CB 1.332 40.522 39.000 0.316 0.000 1.139 291 F HN -0.221 nan 8.300 nan 0.000 0.452 292 T N 0.291 115.016 114.554 0.285 0.000 2.828 292 T HA 0.222 4.570 4.350 -0.003 0.000 0.290 292 T C -1.980 172.884 174.700 0.273 0.000 1.019 292 T CA -1.674 60.565 62.100 0.231 0.000 1.031 292 T CB 1.291 70.284 68.868 0.208 0.000 1.001 292 T HN 0.263 nan 8.240 nan 0.000 0.531 293 P HA -0.086 nan 4.420 nan 0.000 0.216 293 P C 1.224 178.642 177.300 0.197 0.000 1.153 293 P CA 0.933 64.138 63.100 0.176 0.000 0.858 293 P CB -0.157 31.620 31.700 0.129 0.000 0.789 294 F N 0.752 120.762 119.950 0.100 0.000 2.134 294 F HA -0.195 4.324 4.527 -0.014 0.000 0.299 294 F C 1.615 177.484 175.800 0.115 0.000 1.097 294 F CA 1.578 59.635 58.000 0.095 0.000 1.264 294 F CB -0.494 38.560 39.000 0.089 0.000 1.001 294 F HN -0.169 nan 8.300 nan 0.000 0.479 295 D N 0.225 120.837 120.400 0.353 0.000 2.144 295 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 295 D C 2.537 178.942 176.300 0.175 0.000 0.984 295 D CA 1.556 55.711 54.000 0.259 0.000 0.834 295 D CB -0.589 40.443 40.800 0.386 0.000 0.955 295 D HN 0.271 nan 8.370 nan 0.000 0.465 296 V N 0.738 120.798 119.914 0.243 0.000 2.270 296 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 296 V C 2.708 178.847 176.094 0.075 0.000 1.043 296 V CA 1.022 63.466 62.300 0.240 0.000 1.014 296 V CB -0.545 31.379 31.823 0.168 0.000 0.645 296 V HN 0.050 nan 8.190 nan 0.000 0.447 297 V N 0.220 120.111 119.914 -0.039 0.000 2.332 297 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 297 V C 2.607 178.589 176.094 -0.186 0.000 1.055 297 V CA 2.483 64.714 62.300 -0.114 0.000 1.038 297 V CB -0.854 30.885 31.823 -0.140 0.000 0.651 297 V HN 0.525 nan 8.190 nan 0.000 0.450 298 R N -0.237 120.057 120.500 -0.343 0.000 2.096 298 R HA -0.270 4.068 4.340 -0.003 0.000 0.240 298 R C 2.372 178.579 176.300 -0.155 0.000 1.139 298 R CA 2.491 58.394 56.100 -0.328 0.000 0.952 298 R CB -0.183 29.860 30.300 -0.428 0.000 0.854 298 R HN 0.643 nan 8.270 nan 0.000 0.436 299 Q N -0.750 118.992 119.800 -0.096 0.000 2.349 299 Q HA 0.061 4.399 4.340 -0.003 0.000 0.209 299 Q C -0.029 175.980 176.000 0.015 0.000 0.920 299 Q CA 0.192 55.952 55.803 -0.071 0.000 0.901 299 Q CB 0.480 29.110 28.738 -0.179 0.000 1.021 299 Q HN 0.349 nan 8.270 nan 0.000 0.519 300 C N 1.094 120.441 119.300 0.079 0.000 2.595 300 C HA 0.308 4.766 4.460 -0.003 0.000 0.384 300 C C 0.844 175.845 174.990 0.019 0.000 1.289 300 C CA -0.660 58.406 59.018 0.079 0.000 2.372 300 C CB 0.823 28.610 27.740 0.080 0.000 2.593 300 C HN 0.454 nan 8.230 nan 0.000 0.639 301 S N 0.819 116.528 115.700 0.015 0.000 2.568 301 S HA 0.224 4.692 4.470 -0.003 0.000 0.282 301 S C 1.262 175.861 174.600 -0.001 0.000 1.338 301 S CA 0.303 58.503 58.200 -0.001 0.000 1.045 301 S CB 0.551 63.748 63.200 -0.005 0.000 0.873 301 S HN 0.987 nan 8.310 nan 0.000 0.516 302 G N 2.684 111.480 108.800 -0.006 0.000 2.848 302 G HA2 0.232 4.190 3.960 -0.003 0.000 0.208 302 G HA3 0.232 4.190 3.960 -0.003 0.000 0.208 302 G C -0.159 174.741 174.900 0.000 0.000 1.152 302 G CA 0.084 45.180 45.100 -0.007 0.000 0.789 302 G HN 0.612 nan 8.290 nan 0.000 0.531 303 V N 0.905 120.823 119.914 0.006 0.000 2.444 303 V HA 0.312 4.430 4.120 -0.003 0.000 0.294 303 V C 0.102 176.219 176.094 0.037 0.000 1.022 303 V CA -0.802 61.508 62.300 0.017 0.000 0.850 303 V CB 1.510 33.342 31.823 0.014 0.000 0.992 303 V HN 0.032 nan 8.190 nan 0.000 0.426 304 T N 5.295 119.878 114.554 0.049 0.000 2.901 304 T HA 0.211 4.559 4.350 -0.003 0.000 0.301 304 T C -0.195 174.598 174.700 0.156 0.000 1.012 304 T CA 0.216 62.362 62.100 0.076 0.000 1.135 304 T CB 0.082 68.976 68.868 0.045 0.000 0.936 304 T HN 0.418 nan 8.240 nan 0.000 0.539 305 F N 4.594 124.527 119.950 -0.027 0.000 2.509 305 F HA 0.237 4.762 4.527 -0.003 0.000 0.350 305 F C 0.758 176.538 175.800 -0.034 0.000 1.220 305 F CA -1.124 56.859 58.000 -0.028 0.000 1.151 305 F CB -0.711 38.273 39.000 -0.027 0.000 1.379 305 F HN 0.554 nan 8.300 nan 0.000 0.610 306 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 306 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 306 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 306 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481