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 1ydn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEHVEIVEXA ARDGLQNEKR FVPTADKIAL INRLSDCGYA RIEATSFVSP DATA SEQUENCE KWVPQLADSR EVXAGIRRAD GVRYSVLVPN XKGYEAAAAA HADEIAVFIS DATA SEQUENCE ASEGFSKANI NCTIAESIER LSPVIGAAIN DGLAIRGYVS CVVECPYDGP DATA SEQUENCE VTPQAVASVT EQLFSLGCHE VSLGDTIGRG TPDTVAAXLD AVLAIAPAHS DATA SEQUENCE LAGHYHDTGG RALDNIRVSL EKGLRVFDAS VGGLGGCPFA PGAKGNVDTV DATA SEQUENCE AVVEXLHEXG FETGLDLDRL RSAGLFTQAL RQD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.442 177.584 -0.236 0.000 1.274 2 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 2 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 3 E N 0.756 120.865 120.200 -0.150 0.000 2.316 3 E HA 0.460 4.810 4.350 0.001 0.000 0.275 3 E C -0.500 176.192 176.600 0.152 0.000 1.029 3 E CA -0.253 56.121 56.400 -0.044 0.000 0.871 3 E CB 0.295 30.142 29.700 0.243 0.000 1.022 3 E HN 0.670 nan 8.360 nan 0.000 0.418 4 H N 1.735 120.933 119.070 0.214 0.000 2.502 4 H HA 0.516 5.072 4.556 0.001 0.000 0.327 4 H C -0.715 174.687 175.328 0.123 0.000 1.099 4 H CA -1.081 55.066 56.048 0.165 0.000 1.323 4 H CB 0.938 30.753 29.762 0.087 0.000 1.450 4 H HN 0.114 nan 8.280 nan 0.000 0.502 5 V N 2.517 122.568 119.914 0.229 0.000 2.531 5 V HA 0.243 4.364 4.120 0.001 0.000 0.301 5 V C -0.070 176.092 176.094 0.114 0.000 1.034 5 V CA -0.770 61.586 62.300 0.094 0.000 0.865 5 V CB 1.710 33.507 31.823 -0.045 0.000 0.995 5 V HN 0.758 nan 8.190 nan 0.000 0.424 6 E N 3.123 123.368 120.200 0.075 0.000 2.222 6 E HA 0.688 5.039 4.350 0.001 0.000 0.272 6 E C -1.056 175.610 176.600 0.109 0.000 0.982 6 E CA -0.411 56.038 56.400 0.081 0.000 0.842 6 E CB 2.063 31.788 29.700 0.041 0.000 1.144 6 E HN 0.676 nan 8.360 nan 0.000 0.397 7 I N 2.588 123.246 120.570 0.148 0.000 2.545 7 I HA 0.445 4.615 4.170 0.001 0.000 0.292 7 I C -1.473 174.760 176.117 0.193 0.000 1.040 7 I CA -1.028 60.381 61.300 0.182 0.000 1.068 7 I CB 1.561 39.690 38.000 0.215 0.000 1.251 7 I HN 0.261 nan 8.210 nan 0.000 0.424 8 V N 6.516 126.493 119.914 0.105 0.000 2.370 8 V HA 0.331 4.451 4.120 0.001 0.000 0.279 8 V C 0.233 176.303 176.094 -0.041 0.000 1.029 8 V CA -0.457 61.863 62.300 0.034 0.000 0.870 8 V CB 1.159 33.001 31.823 0.032 0.000 0.984 8 V HN 0.756 nan 8.190 nan 0.000 0.451 12 A N -0.098 122.693 122.820 -0.049 0.000 1.902 12 A HA -0.017 4.304 4.320 0.001 0.000 0.217 12 A C 2.164 179.715 177.584 -0.055 0.000 1.181 12 A CA 2.142 54.153 52.037 -0.044 0.000 0.623 12 A CB -0.341 18.639 19.000 -0.034 0.000 0.818 12 A HN 0.381 nan 8.150 nan 0.000 0.443 13 R N -1.137 119.332 120.500 -0.052 0.000 2.049 13 R HA 0.004 4.345 4.340 0.001 0.000 0.202 13 R C 1.640 177.897 176.300 -0.071 0.000 1.306 13 R CA 1.057 57.119 56.100 -0.064 0.000 1.107 13 R CB -0.808 29.461 30.300 -0.052 0.000 0.996 13 R HN 0.370 nan 8.270 nan 0.000 0.469 14 D N 0.016 120.378 120.400 -0.064 0.000 2.149 14 D HA -0.089 4.551 4.640 0.001 0.000 0.198 14 D C 1.539 177.808 176.300 -0.051 0.000 0.990 14 D CA 1.575 55.537 54.000 -0.063 0.000 0.839 14 D CB -0.256 40.536 40.800 -0.012 0.000 0.948 14 D HN 0.464 nan 8.370 nan 0.000 0.460 15 G N 0.235 109.005 108.800 -0.050 0.000 2.424 15 G HA2 -0.174 3.786 3.960 0.001 0.000 0.214 15 G HA3 -0.174 3.786 3.960 0.001 0.000 0.214 15 G C 1.587 176.455 174.900 -0.053 0.000 1.202 15 G CA 0.328 45.396 45.100 -0.052 0.000 0.793 15 G HN 0.256 nan 8.290 nan 0.000 0.534 16 L N 0.636 121.825 121.223 -0.058 0.000 2.131 16 L HA -0.049 4.292 4.340 0.001 0.000 0.210 16 L C 2.841 179.676 176.870 -0.058 0.000 1.092 16 L CA 1.664 56.464 54.840 -0.067 0.000 0.759 16 L CB -0.702 41.305 42.059 -0.088 0.000 0.903 16 L HN 0.361 nan 8.230 nan 0.000 0.435 17 Q N -0.497 119.269 119.800 -0.057 0.000 2.124 17 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 17 Q C 0.598 176.573 176.000 -0.042 0.000 0.977 17 Q CA 1.098 56.871 55.803 -0.049 0.000 0.850 17 Q CB 0.122 28.818 28.738 -0.069 0.000 0.901 17 Q HN 0.484 nan 8.270 nan 0.000 0.429 18 N N 1.589 120.263 118.700 -0.044 0.000 2.802 18 N HA 0.075 4.816 4.740 0.001 0.000 0.288 18 N C -1.232 174.254 175.510 -0.040 0.000 1.268 18 N CA 0.237 53.264 53.050 -0.039 0.000 1.035 18 N CB 0.739 39.208 38.487 -0.031 0.000 1.353 18 N HN 0.136 nan 8.380 nan 0.000 0.522 19 E N 0.032 120.210 120.200 -0.036 0.000 2.278 19 E HA 0.200 4.550 4.350 0.001 0.000 0.272 19 E C -0.583 176.006 176.600 -0.018 0.000 0.890 19 E CA -0.507 55.874 56.400 -0.032 0.000 0.770 19 E CB 1.128 30.805 29.700 -0.038 0.000 1.212 19 E HN -0.051 nan 8.360 nan 0.000 0.415 20 K N 3.884 124.274 120.400 -0.017 0.000 3.277 20 K HA 0.126 4.447 4.320 0.001 0.000 0.291 20 K C 0.134 176.743 176.600 0.014 0.000 0.994 20 K CA 0.090 56.374 56.287 -0.005 0.000 1.147 20 K CB -0.547 31.945 32.500 -0.013 0.000 1.185 20 K HN 0.351 nan 8.250 nan 0.000 0.422 21 R N -1.116 119.400 120.500 0.026 0.000 2.692 21 R HA 0.303 4.644 4.340 0.001 0.000 0.269 21 R C -1.696 174.659 176.300 0.093 0.000 1.030 21 R CA -0.949 55.185 56.100 0.057 0.000 0.882 21 R CB 0.552 30.867 30.300 0.025 0.000 1.250 21 R HN -0.028 nan 8.270 nan 0.000 0.465 22 F N 2.408 122.348 119.950 -0.016 0.000 2.385 22 F HA 0.469 4.996 4.527 0.001 0.000 0.360 22 F C -0.738 175.054 175.800 -0.014 0.000 1.122 22 F CA -0.653 57.339 58.000 -0.013 0.000 1.090 22 F CB 1.474 40.469 39.000 -0.009 0.000 1.150 22 F HN 0.277 nan 8.300 nan 0.000 0.472 23 V N 8.326 127.881 119.914 -0.598 0.000 2.461 23 V HA 0.241 4.361 4.120 0.001 0.000 0.275 23 V C -1.975 173.737 176.094 -0.636 0.000 1.047 23 V CA -1.825 60.214 62.300 -0.436 0.000 0.955 23 V CB 0.709 32.352 31.823 -0.300 0.000 0.988 23 V HN 0.674 nan 8.190 nan 0.000 0.471 24 P HA 0.026 nan 4.420 nan 0.000 0.264 24 P C 1.129 178.367 177.300 -0.104 0.000 1.183 24 P CA 0.442 63.511 63.100 -0.052 0.000 0.763 24 P CB 0.406 32.122 31.700 0.027 0.000 0.807 25 T N 2.381 116.935 114.554 -0.001 0.000 2.665 25 T HA -0.267 4.084 4.350 0.001 0.000 0.268 25 T C 1.768 176.468 174.700 -0.000 0.000 1.035 25 T CA 2.129 64.227 62.100 -0.002 0.000 1.151 25 T CB -0.660 68.255 68.868 0.078 0.000 0.862 25 T HN 0.484 nan 8.240 nan 0.000 0.438 26 A N 1.829 124.664 122.820 0.026 0.000 1.940 26 A HA -0.173 4.147 4.320 0.001 0.000 0.219 26 A C 2.114 179.728 177.584 0.050 0.000 1.176 26 A CA 1.813 53.870 52.037 0.034 0.000 0.631 26 A CB -0.573 18.453 19.000 0.043 0.000 0.814 26 A HN 0.377 nan 8.150 nan 0.000 0.446 27 D N -0.332 120.096 120.400 0.046 0.000 2.149 27 D HA -0.077 4.563 4.640 0.001 0.000 0.201 27 D C 1.928 178.296 176.300 0.114 0.000 0.972 27 D CA 1.118 55.181 54.000 0.105 0.000 0.835 27 D CB -0.228 40.587 40.800 0.024 0.000 0.966 27 D HN 0.485 nan 8.370 nan 0.000 0.476 28 K N 0.402 120.806 120.400 0.006 0.000 2.057 28 K HA -0.040 4.280 4.320 0.001 0.000 0.207 28 K C 2.307 178.907 176.600 -0.000 0.000 1.049 28 K CA 0.638 56.915 56.287 -0.016 0.000 0.931 28 K CB -0.045 32.404 32.500 -0.086 0.000 0.714 28 K HN 0.174 nan 8.250 nan 0.000 0.440 29 I N 1.041 121.607 120.570 -0.006 0.000 2.226 29 I HA -0.267 3.904 4.170 0.001 0.000 0.245 29 I C 2.518 178.616 176.117 -0.032 0.000 1.100 29 I CA 1.066 62.353 61.300 -0.021 0.000 1.374 29 I CB -0.408 37.582 38.000 -0.017 0.000 1.057 29 I HN 0.144 nan 8.210 nan 0.000 0.413 30 A N 0.677 123.491 122.820 -0.009 0.000 1.930 30 A HA -0.171 4.149 4.320 0.001 0.000 0.217 30 A C 2.369 179.791 177.584 -0.270 0.000 1.175 30 A CA 1.219 53.201 52.037 -0.093 0.000 0.627 30 A CB -0.720 18.298 19.000 0.030 0.000 0.815 30 A HN 0.450 nan 8.150 nan 0.000 0.443 31 L N -0.538 120.611 121.223 -0.122 0.000 2.093 31 L HA -0.100 4.241 4.340 0.001 0.000 0.208 31 L C 2.276 179.090 176.870 -0.093 0.000 1.085 31 L CA 1.328 56.089 54.840 -0.132 0.000 0.755 31 L CB -0.190 41.961 42.059 0.153 0.000 0.904 31 L HN 0.414 nan 8.230 nan 0.000 0.435 32 I N -0.270 120.274 120.570 -0.044 0.000 2.353 32 I HA -0.280 3.890 4.170 0.001 0.000 0.248 32 I C 1.931 178.057 176.117 0.015 0.000 1.119 32 I CA 1.398 62.697 61.300 -0.000 0.000 1.417 32 I CB -0.424 37.580 38.000 0.007 0.000 1.078 32 I HN 0.372 nan 8.210 nan 0.000 0.421 33 N N 0.605 119.281 118.700 -0.039 0.000 2.166 33 N HA -0.155 4.585 4.740 0.001 0.000 0.186 33 N C 1.943 177.432 175.510 -0.034 0.000 1.019 33 N CA 0.863 53.895 53.050 -0.030 0.000 0.856 33 N CB 0.002 38.451 38.487 -0.064 0.000 0.993 33 N HN 0.293 nan 8.380 nan 0.000 0.426 34 R N 0.751 121.187 120.500 -0.106 0.000 2.062 34 R HA 0.040 4.381 4.340 0.001 0.000 0.229 34 R C 2.188 178.497 176.300 0.014 0.000 1.128 34 R CA 0.763 56.805 56.100 -0.097 0.000 0.960 34 R CB -0.296 29.869 30.300 -0.224 0.000 0.855 34 R HN 0.191 nan 8.270 nan 0.000 0.432 35 L N 0.316 121.572 121.223 0.054 0.000 2.079 35 L HA -0.189 4.152 4.340 0.001 0.000 0.210 35 L C 2.172 179.201 176.870 0.264 0.000 1.081 35 L CA 1.170 56.127 54.840 0.196 0.000 0.752 35 L CB -0.486 41.630 42.059 0.096 0.000 0.896 35 L HN 0.166 nan 8.230 nan 0.000 0.433 36 S N -0.554 115.255 115.700 0.180 0.000 2.442 36 S HA -0.144 4.327 4.470 0.001 0.000 0.236 36 S C 1.077 175.755 174.600 0.131 0.000 1.007 36 S CA 1.092 59.407 58.200 0.191 0.000 0.965 36 S CB -0.210 63.132 63.200 0.236 0.000 0.773 36 S HN 0.427 nan 8.310 nan 0.000 0.504 37 D N -0.282 120.172 120.400 0.090 0.000 2.342 37 D HA 0.209 4.849 4.640 0.001 0.000 0.221 37 D C 0.871 177.182 176.300 0.020 0.000 1.101 37 D CA 0.033 54.060 54.000 0.045 0.000 0.837 37 D CB -0.047 40.765 40.800 0.021 0.000 0.938 37 D HN 0.337 nan 8.370 nan 0.000 0.508 38 C N -0.585 118.732 119.300 0.028 0.000 2.533 38 C HA 0.367 4.828 4.460 0.001 0.000 0.272 38 C C 1.899 176.773 174.990 -0.194 0.000 1.371 38 C CA 0.643 59.605 59.018 -0.094 0.000 1.758 38 C CB -0.326 27.331 27.740 -0.139 0.000 1.972 38 C HN 0.554 nan 8.230 nan 0.000 0.522 39 G N -1.279 107.446 108.800 -0.124 0.000 2.175 39 G HA2 -0.168 3.792 3.960 0.001 0.000 0.182 39 G HA3 -0.168 3.792 3.960 0.001 0.000 0.182 39 G C -0.174 174.666 174.900 -0.100 0.000 1.003 39 G CA -0.502 44.532 45.100 -0.109 0.000 0.666 39 G HN 0.422 nan 8.290 nan 0.000 0.506 40 Y N 0.235 120.529 120.300 -0.010 0.000 2.457 40 Y HA 0.429 4.979 4.550 0.001 0.000 0.341 40 Y C 1.689 177.558 175.900 -0.052 0.000 1.240 40 Y CA 0.792 58.877 58.100 -0.025 0.000 1.437 40 Y CB 1.016 39.453 38.460 -0.038 0.000 1.328 40 Y HN 0.181 nan 8.280 nan 0.000 0.588 41 A N 2.846 125.740 122.820 0.124 0.000 2.014 41 A HA 0.217 4.537 4.320 0.001 0.000 0.210 41 A C 0.641 178.210 177.584 -0.026 0.000 1.188 41 A CA 0.338 52.392 52.037 0.028 0.000 0.731 41 A CB 0.203 19.218 19.000 0.025 0.000 0.858 41 A HN 0.685 nan 8.150 nan 0.000 0.464 42 R N -0.699 119.800 120.500 -0.002 0.000 2.621 42 R HA 0.736 5.076 4.340 0.001 0.000 0.292 42 R C -1.733 174.491 176.300 -0.126 0.000 0.969 42 R CA -0.362 55.696 56.100 -0.069 0.000 0.887 42 R CB 1.826 32.120 30.300 -0.011 0.000 1.180 42 R HN 0.211 nan 8.270 nan 0.000 0.450 43 I N 1.102 121.564 120.570 -0.180 0.000 2.569 43 I HA 0.182 4.352 4.170 0.001 0.000 0.290 43 I C -0.445 175.652 176.117 -0.032 0.000 1.088 43 I CA -0.577 60.619 61.300 -0.173 0.000 1.047 43 I CB 2.776 40.662 38.000 -0.190 0.000 1.237 43 I HN 0.528 nan 8.210 nan 0.000 0.421 44 E N 4.571 124.765 120.200 -0.010 0.000 1.963 44 E HA 0.368 4.718 4.350 0.001 0.000 0.274 44 E C 0.792 177.418 176.600 0.043 0.000 1.061 44 E CA -0.099 56.334 56.400 0.055 0.000 0.847 44 E CB 1.182 30.931 29.700 0.082 0.000 1.083 44 E HN 0.789 nan 8.360 nan 0.000 0.402 45 A N 3.576 126.449 122.820 0.089 0.000 1.933 45 A HA -0.066 4.255 4.320 0.001 0.000 0.218 45 A C 1.280 178.846 177.584 -0.029 0.000 1.175 45 A CA 1.684 53.756 52.037 0.060 0.000 0.628 45 A CB 0.131 19.194 19.000 0.105 0.000 0.814 45 A HN 0.600 nan 8.150 nan 0.000 0.444 46 T N -3.501 111.014 114.554 -0.065 0.000 2.669 46 T HA 0.464 4.814 4.350 0.001 0.000 0.302 46 T C -1.594 172.997 174.700 -0.182 0.000 1.659 46 T CA 0.329 62.335 62.100 -0.156 0.000 0.979 46 T CB 0.850 69.557 68.868 -0.268 0.000 1.895 46 T HN 0.488 nan 8.240 nan 0.000 0.466 47 S N -0.236 115.306 115.700 -0.264 0.000 2.541 47 S HA 0.712 5.183 4.470 0.001 0.000 0.280 47 S C -1.542 172.879 174.600 -0.297 0.000 1.112 47 S CA -0.479 57.609 58.200 -0.186 0.000 0.925 47 S CB 0.766 63.915 63.200 -0.085 0.000 1.067 47 S HN 0.473 nan 8.310 nan 0.000 0.479 48 F N 3.508 123.504 119.950 0.076 0.000 2.899 48 F HA 0.376 4.903 4.527 0.001 0.000 0.308 48 F C 0.343 176.194 175.800 0.084 0.000 1.221 48 F CA -0.319 57.721 58.000 0.068 0.000 1.265 48 F CB 0.820 39.855 39.000 0.058 0.000 1.253 48 F HN 0.344 nan 8.300 nan 0.000 0.534 49 V N 0.075 120.098 119.914 0.181 0.000 2.732 49 V HA 0.481 4.601 4.120 0.001 0.000 0.310 49 V C 0.451 176.626 176.094 0.136 0.000 1.053 49 V CA -0.712 61.696 62.300 0.181 0.000 0.957 49 V CB 1.921 33.855 31.823 0.185 0.000 1.018 49 V HN 0.288 nan 8.190 nan 0.000 0.452 50 S N 5.652 121.408 115.700 0.093 0.000 3.116 50 S HA 0.027 4.497 4.470 0.001 0.000 0.367 50 S C -1.531 173.113 174.600 0.074 0.000 1.202 50 S CA 0.378 58.586 58.200 0.013 0.000 1.018 50 S CB 0.367 63.457 63.200 -0.183 0.000 0.726 50 S HN 0.772 nan 8.310 nan 0.000 0.506 51 P HA -0.024 nan 4.420 nan 0.000 0.225 51 P C 1.064 178.410 177.300 0.075 0.000 1.148 51 P CA 0.731 63.871 63.100 0.066 0.000 0.779 51 P CB 0.184 31.909 31.700 0.042 0.000 0.780 52 K N -2.231 118.207 120.400 0.064 0.000 2.243 52 K HA -0.002 4.319 4.320 0.001 0.000 0.201 52 K C 1.442 178.202 176.600 0.267 0.000 1.051 52 K CA 0.828 57.176 56.287 0.102 0.000 0.970 52 K CB -0.450 32.070 32.500 0.033 0.000 0.755 52 K HN 0.262 nan 8.250 nan 0.000 0.465 53 W N 0.398 121.707 121.300 0.016 0.000 2.863 53 W HA 0.127 4.788 4.660 0.001 0.000 0.258 53 W C 0.445 176.966 176.519 0.004 0.000 1.298 53 W CA -0.192 57.160 57.345 0.011 0.000 1.451 53 W CB 0.359 29.833 29.460 0.023 0.000 1.107 53 W HN -0.314 nan 8.180 nan 0.000 0.641 54 V N 3.182 123.228 119.914 0.221 0.000 2.944 54 V HA 0.198 4.319 4.120 0.001 0.000 0.259 54 V C -1.678 174.483 176.094 0.112 0.000 0.849 54 V CA -1.187 61.187 62.300 0.123 0.000 0.976 54 V CB 1.432 33.308 31.823 0.089 0.000 0.997 54 V HN -0.247 nan 8.190 nan 0.000 0.498 55 P HA -0.136 nan 4.420 nan 0.000 0.223 55 P C 1.103 178.537 177.300 0.222 0.000 1.151 55 P CA 1.052 64.223 63.100 0.117 0.000 0.787 55 P CB 0.506 32.248 31.700 0.071 0.000 0.788 56 Q N 0.041 119.957 119.800 0.194 0.000 2.197 56 Q HA -0.070 4.271 4.340 0.001 0.000 0.207 56 Q C 1.718 177.801 176.000 0.137 0.000 0.984 56 Q CA 1.244 57.168 55.803 0.201 0.000 0.869 56 Q CB -0.667 28.105 28.738 0.057 0.000 0.906 56 Q HN 0.340 nan 8.270 nan 0.000 0.426 57 L N -1.031 120.253 121.223 0.101 0.000 2.965 57 L HA 0.401 4.742 4.340 0.001 0.000 0.254 57 L C 1.298 178.210 176.870 0.070 0.000 1.220 57 L CA -0.155 54.706 54.840 0.035 0.000 1.023 57 L CB 0.057 42.089 42.059 -0.044 0.000 1.355 57 L HN 0.062 nan 8.230 nan 0.000 0.545 58 A N 0.720 123.640 122.820 0.167 0.000 2.076 58 A HA -0.199 4.121 4.320 0.001 0.000 0.220 58 A C 1.517 179.175 177.584 0.123 0.000 1.160 58 A CA 1.725 53.837 52.037 0.126 0.000 0.653 58 A CB -0.374 18.685 19.000 0.099 0.000 0.801 58 A HN 0.598 nan 8.150 nan 0.000 0.455 59 D N -0.265 120.237 120.400 0.169 0.000 2.434 59 D HA 0.018 4.658 4.640 0.001 0.000 0.232 59 D C 1.357 177.678 176.300 0.035 0.000 1.166 59 D CA 0.692 54.770 54.000 0.130 0.000 0.830 59 D CB -0.829 40.093 40.800 0.203 0.000 0.960 59 D HN 0.400 nan 8.370 nan 0.000 0.497 60 S N 0.214 115.888 115.700 -0.043 0.000 2.402 60 S HA -0.301 4.169 4.470 0.001 0.000 0.233 60 S C 1.975 176.516 174.600 -0.099 0.000 1.030 60 S CA 0.771 58.833 58.200 -0.230 0.000 1.003 60 S CB -0.381 62.445 63.200 -0.624 0.000 0.813 60 S HN 0.312 nan 8.310 nan 0.000 0.477 61 R N 1.395 121.970 120.500 0.126 0.000 2.062 61 R HA -0.067 4.273 4.340 0.001 0.000 0.229 61 R C 2.359 178.735 176.300 0.127 0.000 1.128 61 R CA 1.562 57.809 56.100 0.245 0.000 0.960 61 R CB -0.163 30.279 30.300 0.237 0.000 0.855 61 R HN 0.555 nan 8.270 nan 0.000 0.432 62 E N 0.445 120.695 120.200 0.083 0.000 2.072 62 E HA -0.083 4.267 4.350 0.001 0.000 0.191 62 E C 1.374 177.993 176.600 0.032 0.000 0.985 62 E CA 0.494 56.928 56.400 0.057 0.000 0.801 62 E CB -0.780 28.955 29.700 0.058 0.000 0.750 62 E HN 0.113 nan 8.360 nan 0.000 0.452 66 G N 0.083 108.872 108.800 -0.017 0.000 2.603 66 G HA2 0.304 4.264 3.960 0.001 0.000 0.214 66 G HA3 0.304 4.264 3.960 0.001 0.000 0.214 66 G C 0.709 175.575 174.900 -0.056 0.000 1.140 66 G CA 0.581 45.665 45.100 -0.027 0.000 0.800 66 G HN 0.315 nan 8.290 nan 0.000 0.533 67 I N 1.363 121.877 120.570 -0.092 0.000 2.892 67 I HA 0.164 4.334 4.170 0.001 0.000 0.287 67 I C 0.639 176.656 176.117 -0.168 0.000 1.205 67 I CA -0.395 60.814 61.300 -0.151 0.000 1.409 67 I CB 0.764 38.609 38.000 -0.258 0.000 1.367 67 I HN 0.294 nan 8.210 nan 0.000 0.597 68 R N 5.259 125.668 120.500 -0.153 0.000 2.407 68 R HA 0.487 4.827 4.340 0.001 0.000 0.303 68 R C -0.713 175.499 176.300 -0.146 0.000 0.981 68 R CA -0.631 55.403 56.100 -0.110 0.000 0.905 68 R CB 0.814 31.087 30.300 -0.045 0.000 1.099 68 R HN 0.330 nan 8.270 nan 0.000 0.459 69 R N 3.071 123.516 120.500 -0.093 0.000 2.235 69 R HA 0.202 4.542 4.340 0.001 0.000 0.338 69 R C 0.349 176.737 176.300 0.146 0.000 1.087 69 R CA 0.053 56.169 56.100 0.027 0.000 0.948 69 R CB 1.298 31.617 30.300 0.032 0.000 1.099 69 R HN 0.944 nan 8.270 nan 0.000 0.483 70 A N 2.156 125.130 122.820 0.257 0.000 2.186 70 A HA -0.209 4.112 4.320 0.001 0.000 0.219 70 A C 1.240 178.896 177.584 0.120 0.000 1.159 70 A CA 1.322 53.456 52.037 0.161 0.000 0.680 70 A CB -0.298 18.799 19.000 0.163 0.000 0.787 70 A HN 0.907 nan 8.150 nan 0.000 0.467 71 D N -3.294 117.196 120.400 0.150 0.000 2.614 71 D HA -0.206 4.435 4.640 0.001 0.000 0.182 71 D C 1.126 177.464 176.300 0.064 0.000 1.067 71 D CA 1.706 55.764 54.000 0.097 0.000 1.053 71 D CB -1.444 39.392 40.800 0.060 0.000 1.117 71 D HN 0.595 nan 8.370 nan 0.000 0.438 72 G N -0.226 108.606 108.800 0.052 0.000 3.277 72 G HA2 0.424 4.384 3.960 0.001 0.000 0.243 72 G HA3 0.424 4.384 3.960 0.001 0.000 0.243 72 G C 0.276 175.171 174.900 -0.007 0.000 1.107 72 G CA 0.481 45.595 45.100 0.023 0.000 0.771 72 G HN 0.256 nan 8.290 nan 0.000 0.544 73 V N 0.335 120.230 119.914 -0.033 0.000 2.604 73 V HA 0.505 4.625 4.120 0.001 0.000 0.305 73 V C -0.497 175.416 176.094 -0.302 0.000 1.043 73 V CA -1.143 61.044 62.300 -0.190 0.000 0.888 73 V CB 1.917 33.554 31.823 -0.310 0.000 0.995 73 V HN 0.141 nan 8.190 nan 0.000 0.429 74 R N 2.932 123.264 120.500 -0.280 0.000 2.229 74 R HA 0.510 4.850 4.340 0.001 0.000 0.328 74 R C -1.476 174.645 176.300 -0.299 0.000 1.009 74 R CA -0.210 55.783 56.100 -0.179 0.000 0.864 74 R CB 0.693 30.957 30.300 -0.060 0.000 1.085 74 R HN 0.618 nan 8.270 nan 0.000 0.453 75 Y N 1.417 121.747 120.300 0.051 0.000 2.385 75 Y HA 0.280 4.830 4.550 0.001 0.000 0.341 75 Y C 0.524 176.466 175.900 0.071 0.000 0.965 75 Y CA -0.486 57.644 58.100 0.050 0.000 1.180 75 Y CB 1.301 39.790 38.460 0.047 0.000 1.139 75 Y HN 0.582 nan 8.280 nan 0.000 0.502 76 S N 2.244 118.047 115.700 0.171 0.000 2.681 76 S HA 0.849 5.319 4.470 0.001 0.000 0.299 76 S C -0.910 173.790 174.600 0.167 0.000 1.113 76 S CA -0.800 57.498 58.200 0.164 0.000 1.013 76 S CB 2.091 65.372 63.200 0.134 0.000 1.076 76 S HN 0.500 nan 8.310 nan 0.000 0.534 77 V N 1.302 121.329 119.914 0.188 0.000 2.925 77 V HA 0.624 4.745 4.120 0.001 0.000 0.311 77 V C -1.197 175.025 176.094 0.213 0.000 1.104 77 V CA -1.111 61.291 62.300 0.170 0.000 0.954 77 V CB 1.926 33.881 31.823 0.220 0.000 1.022 77 V HN 1.025 nan 8.190 nan 0.000 0.427 78 L N 6.090 127.416 121.223 0.172 0.000 2.380 78 L HA 0.640 4.980 4.340 0.001 0.000 0.273 78 L C -0.628 176.409 176.870 0.279 0.000 1.138 78 L CA 0.578 55.549 54.840 0.218 0.000 0.832 78 L CB 1.417 43.535 42.059 0.098 0.000 1.124 78 L HN 0.527 nan 8.230 nan 0.000 0.454 79 V N 7.323 127.441 119.914 0.341 0.000 2.443 79 V HA 0.394 4.514 4.120 0.001 0.000 0.293 79 V C -1.683 174.633 176.094 0.371 0.000 1.021 79 V CA -0.662 61.846 62.300 0.346 0.000 0.848 79 V CB 1.598 33.614 31.823 0.322 0.000 0.998 79 V HN 0.792 nan 8.190 nan 0.000 0.424 80 P HA 0.043 nan 4.420 nan 0.000 0.226 80 P C -0.119 177.265 177.300 0.141 0.000 1.161 80 P CA 0.859 64.171 63.100 0.353 0.000 0.804 80 P CB 0.607 32.554 31.700 0.413 0.000 0.829 84 G N 0.589 109.432 108.800 0.072 0.000 2.402 84 G HA2 -0.288 3.673 3.960 0.001 0.000 0.216 84 G HA3 -0.288 3.673 3.960 0.001 0.000 0.216 84 G C 1.355 176.282 174.900 0.044 0.000 1.162 84 G CA 1.235 46.397 45.100 0.102 0.000 0.777 84 G HN 0.224 nan 8.290 nan 0.000 0.539 85 Y N 1.651 121.949 120.300 -0.002 0.000 2.165 85 Y HA -0.119 4.431 4.550 0.001 0.000 0.286 85 Y C 2.744 178.586 175.900 -0.096 0.000 1.155 85 Y CA 1.849 59.939 58.100 -0.018 0.000 1.164 85 Y CB -0.052 38.409 38.460 0.001 0.000 0.978 85 Y HN 0.165 nan 8.280 nan 0.000 0.513 86 E N 0.217 120.268 120.200 -0.248 0.000 2.058 86 E HA -0.223 4.127 4.350 0.001 0.000 0.194 86 E C 2.436 178.770 176.600 -0.445 0.000 0.997 86 E CA 1.258 57.453 56.400 -0.340 0.000 0.801 86 E CB -0.724 28.876 29.700 -0.166 0.000 0.746 86 E HN 0.558 nan 8.360 nan 0.000 0.450 87 A N 1.368 123.888 122.820 -0.499 0.000 1.902 87 A HA -0.092 4.229 4.320 0.001 0.000 0.217 87 A C 2.415 179.360 177.584 -1.065 0.000 1.181 87 A CA 2.084 53.634 52.037 -0.812 0.000 0.623 87 A CB -0.543 17.822 19.000 -1.058 0.000 0.818 87 A HN 0.271 nan 8.150 nan 0.000 0.443 88 A N -0.239 122.070 122.820 -0.853 0.000 1.933 88 A HA 0.186 4.507 4.320 0.001 0.000 0.218 88 A C 2.453 179.845 177.584 -0.321 0.000 1.175 88 A CA 1.963 53.779 52.037 -0.368 0.000 0.628 88 A CB -0.872 18.123 19.000 -0.008 0.000 0.814 88 A HN 1.031 nan 8.150 nan 0.000 0.444 89 A N -0.381 122.129 122.820 -0.516 0.000 1.968 89 A HA 0.275 4.595 4.320 0.001 0.000 0.217 89 A C 2.407 179.741 177.584 -0.417 0.000 1.169 89 A CA 1.699 53.461 52.037 -0.459 0.000 0.638 89 A CB -0.748 17.892 19.000 -0.601 0.000 0.812 89 A HN 0.951 nan 8.150 nan 0.000 0.446 90 A N -0.259 122.305 122.820 -0.427 0.000 1.929 90 A HA 0.316 4.637 4.320 0.001 0.000 0.216 90 A C 2.214 179.547 177.584 -0.419 0.000 1.176 90 A CA 1.464 53.258 52.037 -0.405 0.000 0.628 90 A CB -0.679 18.135 19.000 -0.310 0.000 0.816 90 A HN 1.013 nan 8.150 nan 0.000 0.444 91 A N -1.565 121.094 122.820 -0.268 0.000 2.252 91 A HA 0.178 4.498 4.320 0.001 0.000 0.207 91 A C 0.548 178.172 177.584 0.067 0.000 1.194 91 A CA 0.403 52.430 52.037 -0.018 0.000 0.809 91 A CB -0.704 18.428 19.000 0.220 0.000 0.814 91 A HN 0.600 nan 8.150 nan 0.000 0.482 92 H N -2.006 117.063 119.070 -0.003 0.000 2.756 92 H HA -0.188 4.368 4.556 0.001 0.000 0.315 92 H C 0.589 175.953 175.328 0.060 0.000 1.210 92 H CA 0.540 56.597 56.048 0.016 0.000 1.150 92 H CB -2.034 27.737 29.762 0.015 0.000 1.463 92 H HN 0.744 nan 8.280 nan 0.000 0.427 93 A N 0.535 123.433 122.820 0.129 0.000 2.425 93 A HA 0.157 4.477 4.320 0.001 0.000 0.249 93 A C 1.275 178.955 177.584 0.159 0.000 1.084 93 A CA 0.034 52.174 52.037 0.172 0.000 0.781 93 A CB 0.541 19.650 19.000 0.182 0.000 1.019 93 A HN 0.276 nan 8.150 nan 0.000 0.490 94 D N 0.838 121.345 120.400 0.179 0.000 2.162 94 D HA 0.032 4.673 4.640 0.001 0.000 0.203 94 D C 0.412 176.782 176.300 0.117 0.000 0.967 94 D CA 1.368 55.452 54.000 0.141 0.000 0.840 94 D CB 0.375 41.259 40.800 0.140 0.000 0.972 94 D HN 0.780 nan 8.370 nan 0.000 0.482 95 E N -0.495 119.785 120.200 0.134 0.000 2.429 95 E HA 0.411 4.762 4.350 0.001 0.000 0.276 95 E C -0.708 175.995 176.600 0.172 0.000 0.953 95 E CA -0.773 55.706 56.400 0.130 0.000 0.787 95 E CB 2.591 32.352 29.700 0.102 0.000 1.307 95 E HN -0.192 nan 8.360 nan 0.000 0.458 96 I N 0.591 121.269 120.570 0.181 0.000 2.797 96 I HA 0.726 4.896 4.170 0.001 0.000 0.307 96 I C -0.592 175.631 176.117 0.177 0.000 1.033 96 I CA -0.887 60.539 61.300 0.210 0.000 1.071 96 I CB 1.542 39.684 38.000 0.237 0.000 1.255 96 I HN 0.618 nan 8.210 nan 0.000 0.445 97 A N 3.862 126.804 122.820 0.204 0.000 2.437 97 A HA 0.714 5.035 4.320 0.001 0.000 0.293 97 A C -0.802 176.950 177.584 0.280 0.000 1.038 97 A CA -0.511 51.643 52.037 0.195 0.000 0.708 97 A CB 1.480 20.636 19.000 0.261 0.000 1.251 97 A HN 0.560 nan 8.150 nan 0.000 0.409 98 V N -0.076 119.978 119.914 0.232 0.000 2.994 98 V HA 1.009 5.130 4.120 0.001 0.000 0.318 98 V C -0.547 175.793 176.094 0.411 0.000 1.085 98 V CA -1.012 61.458 62.300 0.283 0.000 0.998 98 V CB 1.345 33.226 31.823 0.096 0.000 1.063 98 V HN 1.419 nan 8.190 nan 0.000 0.447 99 F N 1.886 121.924 119.950 0.146 0.000 2.588 99 F HA 0.938 5.466 4.527 0.001 0.000 0.310 99 F C -0.861 174.996 175.800 0.095 0.000 1.082 99 F CA -1.327 56.765 58.000 0.154 0.000 0.929 99 F CB 1.400 40.491 39.000 0.152 0.000 1.254 99 F HN 0.853 nan 8.300 nan 0.000 0.455 100 I N -0.615 120.032 120.570 0.128 0.000 3.279 100 I HA 0.822 4.993 4.170 0.001 0.000 0.315 100 I C -1.404 174.782 176.117 0.115 0.000 1.225 100 I CA -0.975 60.339 61.300 0.023 0.000 0.947 100 I CB 2.036 40.013 38.000 -0.038 0.000 1.293 100 I HN 0.726 nan 8.210 nan 0.000 0.468 101 S N 0.590 116.350 115.700 0.099 0.000 2.568 101 S HA 0.785 5.256 4.470 0.001 0.000 0.302 101 S C 0.475 175.099 174.600 0.039 0.000 1.082 101 S CA -0.013 58.248 58.200 0.101 0.000 1.009 101 S CB 1.886 65.237 63.200 0.251 0.000 1.069 101 S HN 0.935 nan 8.310 nan 0.000 0.500 102 A N 2.324 125.144 122.820 0.000 0.000 2.178 102 A HA 0.333 4.654 4.320 0.001 0.000 0.211 102 A C 0.978 178.568 177.584 0.009 0.000 1.157 102 A CA 0.356 52.389 52.037 -0.006 0.000 0.780 102 A CB -0.270 18.714 19.000 -0.025 0.000 0.828 102 A HN 0.761 nan 8.150 nan 0.000 0.476 103 S N -0.258 115.461 115.700 0.033 0.000 2.437 103 S HA 0.320 4.790 4.470 0.001 0.000 0.305 103 S C 0.652 175.305 174.600 0.088 0.000 1.109 103 S CA -0.567 57.670 58.200 0.062 0.000 1.099 103 S CB 0.738 63.989 63.200 0.085 0.000 1.004 103 S HN 0.315 nan 8.310 nan 0.000 0.475 104 E N 4.025 124.255 120.200 0.050 0.000 2.085 104 E HA -0.094 4.256 4.350 0.001 0.000 0.194 104 E C 1.987 178.589 176.600 0.005 0.000 0.994 104 E CA 1.542 57.957 56.400 0.025 0.000 0.801 104 E CB -0.673 29.034 29.700 0.011 0.000 0.743 104 E HN 0.895 nan 8.360 nan 0.000 0.453 105 G N 0.158 108.969 108.800 0.019 0.000 2.408 105 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 105 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 105 G C 1.476 176.240 174.900 -0.227 0.000 1.150 105 G CA 0.360 45.421 45.100 -0.065 0.000 0.776 105 G HN 0.249 nan 8.290 nan 0.000 0.542 106 F N 1.301 121.152 119.950 -0.165 0.000 2.259 106 F HA 0.051 4.579 4.527 0.001 0.000 0.298 106 F C 2.867 178.588 175.800 -0.132 0.000 1.088 106 F CA 1.404 59.310 58.000 -0.156 0.000 1.358 106 F CB -0.046 38.991 39.000 0.062 0.000 1.040 106 F HN 0.195 nan 8.300 nan 0.000 0.505 107 S N 0.863 116.602 115.700 0.064 0.000 2.348 107 S HA -0.230 4.240 4.470 0.001 0.000 0.221 107 S C 1.966 176.500 174.600 -0.109 0.000 1.033 107 S CA 1.589 59.798 58.200 0.015 0.000 1.010 107 S CB -0.564 62.659 63.200 0.039 0.000 0.891 107 S HN 0.554 nan 8.310 nan 0.000 0.442 108 K N 0.341 120.663 120.400 -0.131 0.000 2.569 108 K HA 0.276 4.597 4.320 0.001 0.000 0.193 108 K C 1.071 177.534 176.600 -0.229 0.000 1.026 108 K CA 0.733 56.938 56.287 -0.137 0.000 1.093 108 K CB 0.012 32.452 32.500 -0.101 0.000 0.849 108 K HN 0.341 nan 8.250 nan 0.000 0.509 109 A N 0.572 123.167 122.820 -0.374 0.000 2.226 109 A HA 0.069 4.390 4.320 0.001 0.000 0.207 109 A C 1.576 178.848 177.584 -0.519 0.000 1.293 109 A CA 0.145 51.887 52.037 -0.491 0.000 0.968 109 A CB 0.014 18.512 19.000 -0.837 0.000 1.044 109 A HN 0.397 nan 8.150 nan 0.000 0.493 110 N N -0.651 117.726 118.700 -0.538 0.000 2.545 110 N HA 0.108 4.848 4.740 0.001 0.000 0.190 110 N C 0.924 176.281 175.510 -0.255 0.000 1.043 110 N CA 0.991 53.752 53.050 -0.482 0.000 0.879 110 N CB 0.108 38.258 38.487 -0.561 0.000 1.210 110 N HN 0.198 nan 8.380 nan 0.000 0.437 111 I N 0.227 120.746 120.570 -0.085 0.000 3.941 111 I HA 0.241 4.412 4.170 0.001 0.000 0.321 111 I C 0.063 176.243 176.117 0.105 0.000 1.284 111 I CA 0.062 61.414 61.300 0.086 0.000 1.226 111 I CB -0.454 37.567 38.000 0.036 0.000 1.045 111 I HN 0.159 nan 8.210 nan 0.000 0.420 112 N N 1.322 120.015 118.700 -0.012 0.000 2.746 112 N HA -0.190 4.551 4.740 0.001 0.000 0.250 112 N C -0.682 174.845 175.510 0.029 0.000 1.055 112 N CA 0.778 53.841 53.050 0.022 0.000 0.699 112 N CB -1.159 37.424 38.487 0.159 0.000 0.919 112 N HN 0.630 nan 8.380 nan 0.000 0.548 113 C N -2.683 116.612 119.300 -0.009 0.000 3.176 113 C HA 0.762 5.223 4.460 0.001 0.000 0.343 113 C C 0.723 175.699 174.990 -0.022 0.000 1.332 113 C CA -0.386 58.626 59.018 -0.009 0.000 1.200 113 C CB 0.639 28.379 27.740 0.000 0.000 1.440 113 C HN 0.711 nan 8.230 nan 0.000 0.458 114 T N -0.482 114.061 114.554 -0.019 0.000 2.828 114 T HA 0.430 4.780 4.350 0.001 0.000 0.290 114 T C 1.225 175.915 174.700 -0.017 0.000 1.019 114 T CA -0.152 61.937 62.100 -0.017 0.000 1.031 114 T CB 0.374 69.233 68.868 -0.014 0.000 1.001 114 T HN 0.686 nan 8.240 nan 0.000 0.531 115 I N 1.222 121.786 120.570 -0.010 0.000 2.163 115 I HA -0.163 4.008 4.170 0.001 0.000 0.243 115 I C 3.047 179.151 176.117 -0.021 0.000 1.085 115 I CA 1.762 63.055 61.300 -0.011 0.000 1.347 115 I CB -0.954 37.045 38.000 -0.002 0.000 1.044 115 I HN 0.882 nan 8.210 nan 0.000 0.408 116 A N 0.391 123.201 122.820 -0.017 0.000 1.940 116 A HA -0.237 4.084 4.320 0.001 0.000 0.219 116 A C 2.183 179.753 177.584 -0.024 0.000 1.176 116 A CA 1.802 53.828 52.037 -0.019 0.000 0.631 116 A CB -0.585 18.407 19.000 -0.013 0.000 0.814 116 A HN 0.476 nan 8.150 nan 0.000 0.446 117 E N 0.075 120.261 120.200 -0.023 0.000 2.152 117 E HA -0.123 4.227 4.350 0.001 0.000 0.192 117 E C 2.309 178.887 176.600 -0.037 0.000 0.983 117 E CA 1.233 57.618 56.400 -0.025 0.000 0.818 117 E CB -0.134 29.555 29.700 -0.019 0.000 0.758 117 E HN 0.812 nan 8.360 nan 0.000 0.467 118 S N 0.478 116.150 115.700 -0.048 0.000 2.428 118 S HA -0.066 4.404 4.470 0.001 0.000 0.230 118 S C 1.972 176.523 174.600 -0.082 0.000 1.014 118 S CA 0.494 58.647 58.200 -0.078 0.000 0.957 118 S CB -0.233 62.908 63.200 -0.097 0.000 0.784 118 S HN 0.158 nan 8.310 nan 0.000 0.499 119 I N 1.521 122.055 120.570 -0.060 0.000 2.333 119 I HA -0.064 4.107 4.170 0.001 0.000 0.246 119 I C 2.813 178.901 176.117 -0.048 0.000 1.106 119 I CA 1.164 62.430 61.300 -0.056 0.000 1.411 119 I CB -0.268 37.707 38.000 -0.043 0.000 1.082 119 I HN 0.324 nan 8.210 nan 0.000 0.420 120 E N 0.643 120.820 120.200 -0.039 0.000 2.051 120 E HA -0.259 4.091 4.350 0.001 0.000 0.192 120 E C 2.292 178.871 176.600 -0.036 0.000 0.991 120 E CA 1.005 57.386 56.400 -0.033 0.000 0.799 120 E CB -0.118 29.566 29.700 -0.026 0.000 0.748 120 E HN 0.287 nan 8.360 nan 0.000 0.449 121 R N 0.594 121.070 120.500 -0.040 0.000 2.120 121 R HA -0.137 4.203 4.340 0.001 0.000 0.234 121 R C 1.954 178.226 176.300 -0.047 0.000 1.123 121 R CA 0.842 56.919 56.100 -0.039 0.000 0.975 121 R CB -0.052 30.224 30.300 -0.040 0.000 0.866 121 R HN 0.126 nan 8.270 nan 0.000 0.446 122 L N 0.723 121.910 121.223 -0.060 0.000 2.395 122 L HA 0.008 4.348 4.340 0.001 0.000 0.218 122 L C 2.290 179.124 176.870 -0.060 0.000 1.130 122 L CA 1.156 55.957 54.840 -0.065 0.000 0.826 122 L CB -0.314 41.696 42.059 -0.082 0.000 0.941 122 L HN 0.129 nan 8.230 nan 0.000 0.451 123 S N 0.355 116.024 115.700 -0.051 0.000 2.359 123 S HA -0.082 4.388 4.470 0.001 0.000 0.224 123 S C -0.209 174.358 174.600 -0.055 0.000 1.035 123 S CA 1.806 59.977 58.200 -0.047 0.000 1.018 123 S CB -0.873 62.305 63.200 -0.036 0.000 0.876 123 S HN 0.358 nan 8.310 nan 0.000 0.448 124 P HA 0.011 nan 4.420 nan 0.000 0.218 124 P C 1.836 179.075 177.300 -0.101 0.000 1.152 124 P CA 1.508 64.571 63.100 -0.061 0.000 0.826 124 P CB -0.485 31.191 31.700 -0.041 0.000 0.790 125 V N -1.906 117.945 119.914 -0.106 0.000 2.358 125 V HA -0.189 3.931 4.120 0.001 0.000 0.246 125 V C 2.504 178.431 176.094 -0.279 0.000 1.047 125 V CA 1.450 63.641 62.300 -0.180 0.000 1.035 125 V CB -1.778 29.994 31.823 -0.085 0.000 0.658 125 V HN -0.079 nan 8.190 nan 0.000 0.452 126 I N 1.699 122.170 120.570 -0.164 0.000 2.394 126 I HA -0.040 4.130 4.170 0.001 0.000 0.251 126 I C 2.736 178.765 176.117 -0.148 0.000 1.136 126 I CA 1.494 62.710 61.300 -0.140 0.000 1.425 126 I CB -0.968 36.987 38.000 -0.075 0.000 1.079 126 I HN 0.460 nan 8.210 nan 0.000 0.425 127 G N 0.622 109.343 108.800 -0.132 0.000 2.402 127 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 127 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 127 G C 1.894 176.712 174.900 -0.136 0.000 1.162 127 G CA 0.751 45.790 45.100 -0.102 0.000 0.777 127 G HN 0.465 nan 8.290 nan 0.000 0.539 128 A N 1.216 123.903 122.820 -0.221 0.000 1.902 128 A HA 0.238 4.558 4.320 0.001 0.000 0.217 128 A C 2.809 180.201 177.584 -0.320 0.000 1.181 128 A CA 2.313 54.201 52.037 -0.248 0.000 0.623 128 A CB -0.791 18.015 19.000 -0.324 0.000 0.818 128 A HN 0.758 nan 8.150 nan 0.000 0.443 129 A N 0.030 122.516 122.820 -0.557 0.000 1.877 129 A HA -0.090 4.230 4.320 0.001 0.000 0.216 129 A C 2.118 179.669 177.584 -0.054 0.000 1.186 129 A CA 1.534 53.388 52.037 -0.306 0.000 0.620 129 A CB -0.641 18.198 19.000 -0.268 0.000 0.822 129 A HN 0.492 nan 8.150 nan 0.000 0.443 130 I N 0.031 120.561 120.570 -0.067 0.000 2.264 130 I HA -0.277 3.893 4.170 0.001 0.000 0.248 130 I C 2.423 178.540 176.117 0.001 0.000 1.111 130 I CA 1.714 63.004 61.300 -0.016 0.000 1.382 130 I CB -0.472 37.518 38.000 -0.017 0.000 1.060 130 I HN 0.498 nan 8.210 nan 0.000 0.418 131 N N 1.278 119.973 118.700 -0.008 0.000 2.120 131 N HA -0.211 4.529 4.740 0.001 0.000 0.188 131 N C 1.226 176.761 175.510 0.041 0.000 1.024 131 N CA 1.636 54.694 53.050 0.013 0.000 0.852 131 N CB -0.102 38.391 38.487 0.010 0.000 1.003 131 N HN 0.159 nan 8.380 nan 0.000 0.424 132 D N -0.893 119.552 120.400 0.075 0.000 2.352 132 D HA 0.162 4.802 4.640 0.001 0.000 0.232 132 D C 0.941 177.291 176.300 0.083 0.000 1.055 132 D CA 0.836 54.898 54.000 0.103 0.000 0.891 132 D CB -0.464 40.452 40.800 0.194 0.000 0.897 132 D HN 0.464 nan 8.370 nan 0.000 0.529 133 G N 0.335 109.171 108.800 0.059 0.000 2.153 133 G HA2 -0.297 3.663 3.960 0.001 0.000 0.252 133 G HA3 -0.297 3.663 3.960 0.001 0.000 0.252 133 G C 0.008 174.938 174.900 0.050 0.000 0.994 133 G CA -0.095 45.031 45.100 0.044 0.000 0.698 133 G HN 0.246 nan 8.290 nan 0.000 0.521 134 L N 0.849 122.119 121.223 0.079 0.000 2.350 134 L HA 0.746 5.086 4.340 0.001 0.000 0.275 134 L C 0.973 177.879 176.870 0.060 0.000 1.099 134 L CA 0.103 54.998 54.840 0.091 0.000 0.808 134 L CB 1.338 43.502 42.059 0.175 0.000 1.149 134 L HN 0.446 nan 8.230 nan 0.000 0.442 135 A N 3.704 126.542 122.820 0.030 0.000 2.401 135 A HA 0.568 4.888 4.320 0.001 0.000 0.259 135 A C -0.493 177.163 177.584 0.120 0.000 1.103 135 A CA -0.135 51.896 52.037 -0.009 0.000 0.789 135 A CB 0.096 18.975 19.000 -0.200 0.000 1.035 135 A HN 0.594 nan 8.150 nan 0.000 0.491 136 I N 2.171 122.871 120.570 0.216 0.000 2.466 136 I HA 0.598 4.769 4.170 0.001 0.000 0.289 136 I C -0.040 176.178 176.117 0.168 0.000 1.026 136 I CA -0.687 60.719 61.300 0.176 0.000 1.078 136 I CB 1.627 39.676 38.000 0.081 0.000 1.249 136 I HN 0.800 nan 8.210 nan 0.000 0.429 137 R N 5.666 126.186 120.500 0.032 0.000 2.664 137 R HA 0.925 5.265 4.340 0.001 0.000 0.286 137 R C -0.680 175.488 176.300 -0.221 0.000 0.967 137 R CA -0.869 55.114 56.100 -0.194 0.000 0.933 137 R CB 1.633 31.785 30.300 -0.246 0.000 1.146 137 R HN 0.760 nan 8.270 nan 0.000 0.468 138 G N 1.749 110.354 108.800 -0.325 0.000 2.452 138 G HA2 0.471 4.431 3.960 0.001 0.000 0.324 138 G HA3 0.471 4.431 3.960 0.001 0.000 0.324 138 G C -1.670 173.042 174.900 -0.314 0.000 1.214 138 G CA -0.620 44.331 45.100 -0.248 0.000 0.947 138 G HN 0.442 nan 8.290 nan 0.000 0.478 139 Y N 0.489 120.774 120.300 -0.024 0.000 2.342 139 Y HA 0.508 5.058 4.550 0.001 0.000 0.334 139 Y C 0.131 176.009 175.900 -0.037 0.000 1.067 139 Y CA -0.571 57.510 58.100 -0.031 0.000 1.128 139 Y CB 2.540 41.014 38.460 0.024 0.000 1.200 139 Y HN 0.283 nan 8.280 nan 0.000 0.464 140 V N 3.665 123.626 119.914 0.078 0.000 2.409 140 V HA 0.354 4.475 4.120 0.001 0.000 0.290 140 V C -0.439 175.633 176.094 -0.037 0.000 1.017 140 V CA -0.957 61.349 62.300 0.010 0.000 0.841 140 V CB 1.302 33.098 31.823 -0.045 0.000 1.003 140 V HN 0.861 nan 8.190 nan 0.000 0.426 141 S N 2.118 117.785 115.700 -0.055 0.000 2.652 141 S HA 0.393 4.864 4.470 0.001 0.000 0.270 141 S C 0.505 174.956 174.600 -0.247 0.000 1.243 141 S CA -0.318 57.759 58.200 -0.206 0.000 0.999 141 S CB 1.106 64.128 63.200 -0.297 0.000 0.973 141 S HN 1.167 nan 8.310 nan 0.000 0.544 142 C N 0.517 119.611 119.300 -0.344 0.000 4.167 142 C HA -0.113 4.347 4.460 0.001 0.000 0.302 142 C C 1.626 176.532 174.990 -0.140 0.000 1.384 142 C CA 0.319 59.173 59.018 -0.272 0.000 2.041 142 C CB -3.372 24.191 27.740 -0.294 0.000 1.303 142 C HN 1.141 nan 8.230 nan 0.000 0.718 143 V N -2.980 116.869 119.914 -0.109 0.000 3.141 143 V HA 0.019 4.139 4.120 0.001 0.000 0.265 143 V C 1.453 177.536 176.094 -0.018 0.000 1.126 143 V CA 2.244 64.516 62.300 -0.047 0.000 1.141 143 V CB -0.261 31.549 31.823 -0.023 0.000 0.743 143 V HN 0.561 nan 8.190 nan 0.000 0.492 144 V N -0.542 119.352 119.914 -0.033 0.000 3.058 144 V HA 0.384 4.504 4.120 0.001 0.000 0.233 144 V C 0.616 176.687 176.094 -0.038 0.000 1.255 144 V CA 0.757 63.048 62.300 -0.014 0.000 1.267 144 V CB 0.760 32.590 31.823 0.013 0.000 1.049 144 V HN 0.654 nan 8.190 nan 0.000 0.486 145 E N -1.057 119.099 120.200 -0.074 0.000 2.372 145 E HA 0.424 4.774 4.350 0.001 0.000 0.279 145 E C -1.843 174.675 176.600 -0.137 0.000 0.946 145 E CA -0.460 55.889 56.400 -0.086 0.000 0.769 145 E CB 2.368 32.023 29.700 -0.076 0.000 1.230 145 E HN 0.268 nan 8.360 nan 0.000 0.442 146 C N 5.063 124.295 119.300 -0.113 0.000 2.351 146 C HA 0.597 5.058 4.460 0.001 0.000 0.326 146 C C -1.519 173.369 174.990 -0.169 0.000 1.272 146 C CA -2.158 56.790 59.018 -0.117 0.000 1.650 146 C CB 1.059 28.811 27.740 0.021 0.000 2.257 146 C HN 0.657 nan 8.230 nan 0.000 0.505 147 P HA -0.058 nan 4.420 nan 0.000 0.236 147 P C 0.113 177.069 177.300 -0.573 0.000 1.172 147 P CA 1.443 64.170 63.100 -0.622 0.000 0.759 147 P CB -0.019 30.873 31.700 -1.346 0.000 0.843 148 Y N -0.011 120.244 120.300 -0.076 0.000 2.576 148 Y HA 0.134 4.684 4.550 0.001 0.000 0.282 148 Y C 1.991 177.882 175.900 -0.015 0.000 1.139 148 Y CA 0.473 58.562 58.100 -0.018 0.000 1.265 148 Y CB -0.550 37.929 38.460 0.031 0.000 1.376 148 Y HN -0.154 nan 8.280 nan 0.000 0.511 149 D N -0.116 120.379 120.400 0.159 0.000 2.339 149 D HA 0.260 4.901 4.640 0.001 0.000 0.217 149 D C 1.279 177.595 176.300 0.026 0.000 1.050 149 D CA 1.031 55.079 54.000 0.080 0.000 0.856 149 D CB 0.209 41.053 40.800 0.075 0.000 0.922 149 D HN 0.435 nan 8.370 nan 0.000 0.518 150 G N 1.852 110.649 108.800 -0.005 0.000 2.553 150 G HA2 -0.230 3.731 3.960 0.001 0.000 0.242 150 G HA3 -0.230 3.731 3.960 0.001 0.000 0.242 150 G C -2.350 172.533 174.900 -0.028 0.000 1.277 150 G CA -0.646 44.436 45.100 -0.029 0.000 0.910 150 G HN 0.100 nan 8.290 nan 0.000 0.576 151 P HA 0.349 nan 4.420 nan 0.000 0.265 151 P C -0.237 177.055 177.300 -0.014 0.000 1.187 151 P CA 0.215 63.303 63.100 -0.021 0.000 0.766 151 P CB 0.918 32.610 31.700 -0.014 0.000 0.820 152 V N 3.420 123.324 119.914 -0.016 0.000 2.448 152 V HA 0.218 4.338 4.120 0.001 0.000 0.295 152 V C 1.051 177.143 176.094 -0.004 0.000 1.025 152 V CA -0.501 61.793 62.300 -0.010 0.000 0.859 152 V CB 1.414 33.225 31.823 -0.020 0.000 0.988 152 V HN 0.737 nan 8.190 nan 0.000 0.431 153 T N 3.320 117.874 114.554 0.000 0.000 2.932 153 T HA 0.133 4.483 4.350 0.001 0.000 0.312 153 T C -1.647 173.057 174.700 0.007 0.000 1.071 153 T CA -0.765 61.337 62.100 0.004 0.000 1.128 153 T CB 1.017 69.888 68.868 0.005 0.000 0.984 153 T HN 0.436 nan 8.240 nan 0.000 0.549 154 P HA -0.075 nan 4.420 nan 0.000 0.216 154 P C 1.650 178.959 177.300 0.015 0.000 1.150 154 P CA 0.986 64.096 63.100 0.016 0.000 0.837 154 P CB 0.030 31.741 31.700 0.019 0.000 0.786 155 Q N -0.489 119.318 119.800 0.012 0.000 2.096 155 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 155 Q C 2.250 178.256 176.000 0.009 0.000 0.982 155 Q CA 2.014 57.824 55.803 0.011 0.000 0.850 155 Q CB -1.338 27.405 28.738 0.009 0.000 0.901 155 Q HN 0.176 nan 8.270 nan 0.000 0.422 156 A N -0.033 122.791 122.820 0.007 0.000 1.902 156 A HA -0.158 4.163 4.320 0.001 0.000 0.217 156 A C 2.319 179.904 177.584 0.002 0.000 1.181 156 A CA 1.601 53.640 52.037 0.004 0.000 0.623 156 A CB -0.813 18.189 19.000 0.003 0.000 0.818 156 A HN 0.234 nan 8.150 nan 0.000 0.443 157 V N -0.227 119.688 119.914 0.002 0.000 2.358 157 V HA -0.219 3.902 4.120 0.001 0.000 0.246 157 V C 3.014 179.112 176.094 0.006 0.000 1.047 157 V CA 1.881 64.180 62.300 -0.001 0.000 1.035 157 V CB -1.167 30.658 31.823 0.003 0.000 0.658 157 V HN 0.609 nan 8.190 nan 0.000 0.452 158 A N -0.796 122.033 122.820 0.016 0.000 2.015 158 A HA -0.194 4.127 4.320 0.001 0.000 0.219 158 A C 2.523 180.122 177.584 0.025 0.000 1.163 158 A CA 1.970 54.024 52.037 0.028 0.000 0.646 158 A CB -0.592 18.425 19.000 0.029 0.000 0.806 158 A HN 0.482 nan 8.150 nan 0.000 0.448 159 S N -0.091 115.617 115.700 0.014 0.000 2.343 159 S HA -0.161 4.309 4.470 0.001 0.000 0.219 159 S C 2.109 176.712 174.600 0.004 0.000 1.033 159 S CA 2.258 60.464 58.200 0.011 0.000 1.014 159 S CB -0.854 62.349 63.200 0.005 0.000 0.915 159 S HN 1.014 nan 8.310 nan 0.000 0.435 160 V N -0.003 119.906 119.914 -0.008 0.000 2.490 160 V HA -0.065 4.055 4.120 0.001 0.000 0.250 160 V C 2.243 178.308 176.094 -0.049 0.000 1.061 160 V CA 2.399 64.683 62.300 -0.026 0.000 1.064 160 V CB -1.875 29.931 31.823 -0.029 0.000 0.670 160 V HN 0.502 nan 8.190 nan 0.000 0.461 161 T N 0.355 114.885 114.554 -0.040 0.000 2.777 161 T HA -0.153 4.198 4.350 0.001 0.000 0.266 161 T C 1.912 176.608 174.700 -0.007 0.000 1.040 161 T CA 1.801 63.854 62.100 -0.078 0.000 1.141 161 T CB -0.366 68.499 68.868 -0.005 0.000 0.868 161 T HN 0.714 nan 8.240 nan 0.000 0.444 162 E N 1.299 121.547 120.200 0.079 0.000 2.150 162 E HA -0.142 4.208 4.350 0.001 0.000 0.193 162 E C 2.018 178.673 176.600 0.092 0.000 0.985 162 E CA 1.220 57.703 56.400 0.139 0.000 0.814 162 E CB -0.097 29.652 29.700 0.082 0.000 0.752 162 E HN 0.557 nan 8.360 nan 0.000 0.466 163 Q N -0.084 119.731 119.800 0.025 0.000 2.187 163 Q HA 0.017 4.358 4.340 0.001 0.000 0.199 163 Q C 2.475 178.462 176.000 -0.022 0.000 0.957 163 Q CA 0.705 56.511 55.803 0.004 0.000 0.857 163 Q CB 0.151 28.881 28.738 -0.012 0.000 0.929 163 Q HN 0.291 nan 8.270 nan 0.000 0.453 164 L N -0.752 120.418 121.223 -0.088 0.000 2.027 164 L HA -0.161 4.179 4.340 0.001 0.000 0.206 164 L C 1.972 178.765 176.870 -0.129 0.000 1.074 164 L CA 1.015 55.755 54.840 -0.165 0.000 0.745 164 L CB -0.360 41.512 42.059 -0.311 0.000 0.898 164 L HN 0.203 nan 8.230 nan 0.000 0.433 165 F N 0.200 120.126 119.950 -0.040 0.000 2.134 165 F HA -0.213 4.315 4.527 0.001 0.000 0.299 165 F C 2.802 178.586 175.800 -0.026 0.000 1.097 165 F CA 1.444 59.422 58.000 -0.038 0.000 1.264 165 F CB -0.939 38.036 39.000 -0.042 0.000 1.001 165 F HN -0.029 nan 8.300 nan 0.000 0.479 166 S N 0.146 115.947 115.700 0.168 0.000 2.419 166 S HA -0.139 4.331 4.470 0.001 0.000 0.235 166 S C 2.130 176.760 174.600 0.050 0.000 1.019 166 S CA 0.881 59.132 58.200 0.086 0.000 0.982 166 S CB -0.466 62.767 63.200 0.055 0.000 0.789 166 S HN 0.302 nan 8.310 nan 0.000 0.490 167 L N -0.219 121.023 121.223 0.033 0.000 2.240 167 L HA 0.133 4.473 4.340 0.001 0.000 0.211 167 L C 2.026 178.905 176.870 0.015 0.000 1.106 167 L CA 0.952 55.796 54.840 0.007 0.000 0.793 167 L CB -0.209 41.838 42.059 -0.020 0.000 0.927 167 L HN 0.561 nan 8.230 nan 0.000 0.446 168 G N -2.219 106.608 108.800 0.045 0.000 3.033 168 G HA2 -0.171 3.789 3.960 0.001 0.000 0.208 168 G HA3 -0.171 3.789 3.960 0.001 0.000 0.208 168 G C 0.235 175.193 174.900 0.097 0.000 1.006 168 G CA -0.280 44.857 45.100 0.061 0.000 0.808 168 G HN 0.153 nan 8.290 nan 0.000 0.499 169 C N 2.292 121.626 119.300 0.056 0.000 2.502 169 C HA 0.362 4.823 4.460 0.001 0.000 0.404 169 C C 1.902 177.012 174.990 0.199 0.000 1.409 169 C CA 1.299 60.335 59.018 0.030 0.000 1.648 169 C CB -0.453 27.171 27.740 -0.193 0.000 2.571 169 C HN 0.749 nan 8.230 nan 0.000 0.601 170 H N -0.206 118.940 119.070 0.127 0.000 2.563 170 H HA 0.317 4.873 4.556 0.001 0.000 0.264 170 H C 0.426 175.919 175.328 0.275 0.000 0.957 170 H CA 0.647 56.802 56.048 0.179 0.000 1.173 170 H CB 0.319 30.130 29.762 0.081 0.000 1.420 170 H HN 0.794 nan 8.280 nan 0.000 0.551 171 E N 0.358 120.308 120.200 -0.417 0.000 2.375 171 E HA 0.457 4.807 4.350 0.001 0.000 0.280 171 E C -1.967 174.390 176.600 -0.406 0.000 0.972 171 E CA -0.998 55.218 56.400 -0.306 0.000 0.782 171 E CB 2.457 31.782 29.700 -0.626 0.000 1.229 171 E HN 0.078 nan 8.360 nan 0.000 0.439 172 V N 2.121 121.843 119.914 -0.320 0.000 2.588 172 V HA 0.422 4.542 4.120 0.001 0.000 0.304 172 V C -0.465 175.481 176.094 -0.247 0.000 1.042 172 V CA -0.739 61.315 62.300 -0.410 0.000 0.877 172 V CB 1.789 33.265 31.823 -0.578 0.000 0.996 172 V HN 0.610 nan 8.190 nan 0.000 0.425 173 S N 5.164 120.701 115.700 -0.272 0.000 2.422 173 S HA 0.636 5.106 4.470 0.001 0.000 0.308 173 S C -0.581 173.972 174.600 -0.078 0.000 1.097 173 S CA -0.544 57.562 58.200 -0.156 0.000 1.099 173 S CB 0.210 63.303 63.200 -0.177 0.000 0.976 173 S HN 0.556 nan 8.310 nan 0.000 0.471 174 L N 5.253 126.430 121.223 -0.077 0.000 2.282 174 L HA 0.477 4.817 4.340 0.001 0.000 0.287 174 L C 0.960 177.757 176.870 -0.121 0.000 1.075 174 L CA -0.541 54.252 54.840 -0.079 0.000 0.839 174 L CB 0.675 42.705 42.059 -0.048 0.000 1.219 174 L HN 0.715 nan 8.230 nan 0.000 0.434 175 G N 0.893 109.624 108.800 -0.116 0.000 2.335 175 G HA2 0.221 4.182 3.960 0.001 0.000 0.316 175 G HA3 0.221 4.182 3.960 0.001 0.000 0.316 175 G C -0.485 174.308 174.900 -0.178 0.000 1.129 175 G CA -0.348 44.652 45.100 -0.166 0.000 0.899 175 G HN 0.576 nan 8.290 nan 0.000 0.448 176 D N 2.520 122.848 120.400 -0.120 0.000 2.688 176 D HA 0.110 4.750 4.640 0.001 0.000 0.228 176 D C 1.848 177.941 176.300 -0.344 0.000 1.116 176 D CA -0.180 53.758 54.000 -0.103 0.000 1.023 176 D CB -0.107 40.767 40.800 0.124 0.000 1.100 176 D HN 0.216 nan 8.370 nan 0.000 0.487 177 T N 1.782 116.080 114.554 -0.427 0.000 2.656 177 T HA -0.279 4.071 4.350 0.001 0.000 0.262 177 T C 1.681 176.110 174.700 -0.452 0.000 1.070 177 T CA 2.063 63.846 62.100 -0.528 0.000 1.160 177 T CB -0.318 68.262 68.868 -0.479 0.000 0.855 177 T HN 0.712 nan 8.240 nan 0.000 0.456 178 I N -1.624 118.788 120.570 -0.264 0.000 3.928 178 I HA 0.535 4.705 4.170 0.001 0.000 0.335 178 I C 1.238 177.348 176.117 -0.012 0.000 1.325 178 I CA 0.044 61.292 61.300 -0.086 0.000 1.107 178 I CB -0.460 37.451 38.000 -0.149 0.000 1.014 178 I HN 0.295 nan 8.210 nan 0.000 0.400 179 G N 2.753 111.527 108.800 -0.043 0.000 2.323 179 G HA2 -0.259 3.701 3.960 0.001 0.000 0.292 179 G HA3 -0.259 3.701 3.960 0.001 0.000 0.292 179 G C 0.615 175.541 174.900 0.043 0.000 1.040 179 G CA 0.086 45.231 45.100 0.074 0.000 0.942 179 G HN 0.441 nan 8.290 nan 0.000 0.506 180 R N -0.135 120.367 120.500 0.003 0.000 2.432 180 R HA 0.202 4.542 4.340 0.001 0.000 0.260 180 R C 1.541 177.842 176.300 0.003 0.000 0.935 180 R CA 0.423 56.520 56.100 -0.004 0.000 1.080 180 R CB 0.289 30.569 30.300 -0.033 0.000 1.155 180 R HN 0.516 nan 8.270 nan 0.000 0.531 181 G N 1.034 109.848 108.800 0.024 0.000 2.432 181 G HA2 0.257 4.217 3.960 0.001 0.000 0.257 181 G HA3 0.257 4.217 3.960 0.001 0.000 0.257 181 G C 0.104 175.002 174.900 -0.004 0.000 1.238 181 G CA 0.077 45.192 45.100 0.026 0.000 0.838 181 G HN 0.152 nan 8.290 nan 0.000 0.547 182 T N -0.013 114.531 114.554 -0.017 0.000 2.926 182 T HA 0.565 4.915 4.350 0.001 0.000 0.289 182 T C -1.924 172.745 174.700 -0.051 0.000 1.054 182 T CA -1.772 60.307 62.100 -0.035 0.000 1.015 182 T CB 2.483 71.337 68.868 -0.022 0.000 1.167 182 T HN 0.102 nan 8.240 nan 0.000 0.526 183 P HA -0.111 nan 4.420 nan 0.000 0.217 183 P C 0.925 178.206 177.300 -0.032 0.000 1.151 183 P CA 1.174 64.237 63.100 -0.062 0.000 0.849 183 P CB 0.053 31.723 31.700 -0.050 0.000 0.787 184 D N -1.341 119.047 120.400 -0.019 0.000 2.085 184 D HA -0.118 4.523 4.640 0.001 0.000 0.199 184 D C 2.068 178.369 176.300 0.002 0.000 0.981 184 D CA 2.257 56.253 54.000 -0.006 0.000 0.834 184 D CB -1.142 39.655 40.800 -0.005 0.000 0.992 184 D HN 0.243 nan 8.370 nan 0.000 0.457 185 T N -0.127 114.428 114.554 0.001 0.000 2.720 185 T HA -0.136 4.215 4.350 0.001 0.000 0.268 185 T C 2.285 177.001 174.700 0.027 0.000 1.037 185 T CA 1.391 63.498 62.100 0.011 0.000 1.144 185 T CB -0.885 67.988 68.868 0.009 0.000 0.864 185 T HN -0.050 nan 8.240 nan 0.000 0.444 186 V N 2.418 122.348 119.914 0.026 0.000 2.332 186 V HA -0.100 4.021 4.120 0.001 0.000 0.248 186 V C 3.295 179.425 176.094 0.061 0.000 1.055 186 V CA 1.722 64.058 62.300 0.059 0.000 1.038 186 V CB -1.511 30.305 31.823 -0.012 0.000 0.651 186 V HN 0.727 nan 8.190 nan 0.000 0.450 187 A N -0.204 122.634 122.820 0.030 0.000 1.933 187 A HA 0.142 4.463 4.320 0.001 0.000 0.218 187 A C 1.667 179.275 177.584 0.039 0.000 1.175 187 A CA 1.314 53.373 52.037 0.036 0.000 0.628 187 A CB -0.545 18.467 19.000 0.020 0.000 0.814 187 A HN 0.605 nan 8.150 nan 0.000 0.444 191 D N 1.604 122.034 120.400 0.050 0.000 2.123 191 D HA -0.144 4.497 4.640 0.001 0.000 0.196 191 D C 1.996 178.314 176.300 0.031 0.000 0.992 191 D CA 1.838 55.861 54.000 0.037 0.000 0.833 191 D CB 0.025 40.844 40.800 0.031 0.000 0.954 191 D HN 0.434 nan 8.370 nan 0.000 0.455 192 A N 0.594 123.433 122.820 0.032 0.000 1.858 192 A HA -0.143 4.177 4.320 0.001 0.000 0.216 192 A C 2.579 180.182 177.584 0.031 0.000 1.190 192 A CA 1.496 53.549 52.037 0.027 0.000 0.617 192 A CB -0.837 18.178 19.000 0.026 0.000 0.827 192 A HN 0.149 nan 8.150 nan 0.000 0.443 193 V N 0.179 120.118 119.914 0.042 0.000 2.343 193 V HA -0.255 3.866 4.120 0.001 0.000 0.247 193 V C 2.499 178.619 176.094 0.042 0.000 1.051 193 V CA 1.905 64.237 62.300 0.054 0.000 1.036 193 V CB -0.817 31.046 31.823 0.068 0.000 0.654 193 V HN 0.555 nan 8.190 nan 0.000 0.451 194 L N 0.138 121.380 121.223 0.032 0.000 2.265 194 L HA -0.117 4.224 4.340 0.001 0.000 0.215 194 L C 2.539 179.404 176.870 -0.008 0.000 1.117 194 L CA 1.139 55.985 54.840 0.010 0.000 0.782 194 L CB -0.623 41.449 42.059 0.022 0.000 0.914 194 L HN 0.370 nan 8.230 nan 0.000 0.441 195 A N 0.455 123.277 122.820 0.003 0.000 2.066 195 A HA -0.056 4.264 4.320 0.001 0.000 0.218 195 A C 1.702 179.278 177.584 -0.014 0.000 1.157 195 A CA 1.249 53.284 52.037 -0.004 0.000 0.670 195 A CB -0.333 18.670 19.000 0.005 0.000 0.804 195 A HN 0.510 nan 8.150 nan 0.000 0.453 196 I N -5.494 115.071 120.570 -0.008 0.000 4.050 196 I HA 0.711 4.881 4.170 0.001 0.000 0.327 196 I C 0.138 176.225 176.117 -0.049 0.000 1.473 196 I CA -0.453 60.839 61.300 -0.013 0.000 1.124 196 I CB 0.223 38.235 38.000 0.021 0.000 1.129 196 I HN 0.172 nan 8.210 nan 0.000 0.428 197 A N 1.347 124.115 122.820 -0.086 0.000 2.582 197 A HA 0.762 5.083 4.320 0.001 0.000 0.297 197 A C -3.166 174.294 177.584 -0.207 0.000 1.059 197 A CA -0.889 51.019 52.037 -0.216 0.000 0.705 197 A CB 0.972 19.866 19.000 -0.177 0.000 1.279 197 A HN 0.000 nan 8.150 nan 0.000 0.404 198 P HA 0.325 nan 4.420 nan 0.000 0.275 198 P C 0.906 178.065 177.300 -0.236 0.000 1.228 198 P CA 0.461 63.335 63.100 -0.377 0.000 0.786 198 P CB 1.432 32.725 31.700 -0.677 0.000 0.927 199 A N 2.769 125.531 122.820 -0.097 0.000 2.024 199 A HA -0.231 4.090 4.320 0.001 0.000 0.220 199 A C 1.887 179.551 177.584 0.134 0.000 1.164 199 A CA 1.484 53.560 52.037 0.066 0.000 0.643 199 A CB -1.785 17.299 19.000 0.140 0.000 0.806 199 A HN 0.735 nan 8.150 nan 0.000 0.451 200 H N 0.108 119.151 119.070 -0.044 0.000 2.422 200 H HA -0.087 4.469 4.556 0.001 0.000 0.298 200 H C 2.010 177.310 175.328 -0.047 0.000 1.098 200 H CA 1.063 57.084 56.048 -0.046 0.000 1.315 200 H CB -0.041 29.695 29.762 -0.044 0.000 1.382 200 H HN 0.668 nan 8.280 nan 0.000 0.523 201 S N 0.474 116.200 115.700 0.044 0.000 2.572 201 S HA 0.170 4.641 4.470 0.001 0.000 0.228 201 S C 0.056 174.735 174.600 0.132 0.000 0.963 201 S CA -0.391 57.843 58.200 0.056 0.000 0.939 201 S CB 0.113 63.278 63.200 -0.058 0.000 0.804 201 S HN -0.019 nan 8.310 nan 0.000 0.480 202 L N 2.195 123.449 121.223 0.051 0.000 2.325 202 L HA 0.846 5.186 4.340 0.001 0.000 0.278 202 L C 0.027 176.830 176.870 -0.113 0.000 1.023 202 L CA -0.933 53.917 54.840 0.016 0.000 0.811 202 L CB 1.258 43.337 42.059 0.032 0.000 1.249 202 L HN 0.285 nan 8.230 nan 0.000 0.431 203 A N 1.474 124.209 122.820 -0.142 0.000 2.386 203 A HA 0.844 5.164 4.320 0.001 0.000 0.311 203 A C -0.124 177.352 177.584 -0.180 0.000 1.068 203 A CA -0.275 51.623 52.037 -0.233 0.000 0.743 203 A CB 1.411 20.305 19.000 -0.176 0.000 1.258 203 A HN 0.731 nan 8.150 nan 0.000 0.429 204 G N -0.231 108.444 108.800 -0.209 0.000 2.348 204 G HA2 0.514 4.474 3.960 0.001 0.000 0.312 204 G HA3 0.514 4.474 3.960 0.001 0.000 0.312 204 G C -0.722 174.103 174.900 -0.124 0.000 1.126 204 G CA -0.201 44.835 45.100 -0.107 0.000 0.865 204 G HN 0.912 nan 8.290 nan 0.000 0.474 205 H N 1.675 120.422 119.070 -0.538 0.000 2.448 205 H HA 0.401 4.958 4.556 0.001 0.000 0.237 205 H C -1.210 173.961 175.328 -0.261 0.000 1.391 205 H CA -0.630 55.292 56.048 -0.210 0.000 1.477 205 H CB 0.081 29.817 29.762 -0.044 0.000 1.520 205 H HN 0.500 nan 8.280 nan 0.000 0.502 206 Y N 1.732 122.187 120.300 0.259 0.000 2.335 206 Y HA 0.236 4.787 4.550 0.001 0.000 0.339 206 Y C 0.597 176.659 175.900 0.269 0.000 0.987 206 Y CA -0.867 57.367 58.100 0.222 0.000 1.140 206 Y CB 0.564 39.099 38.460 0.125 0.000 1.173 206 Y HN 0.521 nan 8.280 nan 0.000 0.486 207 H N 1.520 120.723 119.070 0.221 0.000 2.707 207 H HA -0.034 4.523 4.556 0.001 0.000 0.359 207 H C -0.139 175.255 175.328 0.110 0.000 1.113 207 H CA -0.047 56.085 56.048 0.139 0.000 1.422 207 H CB 1.224 31.055 29.762 0.116 0.000 1.443 207 H HN 0.730 nan 8.280 nan 0.000 0.591 208 D N 0.851 121.350 120.400 0.164 0.000 2.340 208 D HA -0.003 4.637 4.640 0.001 0.000 0.217 208 D C 1.180 177.528 176.300 0.081 0.000 1.081 208 D CA 0.083 54.139 54.000 0.092 0.000 0.842 208 D CB 0.227 41.053 40.800 0.042 0.000 0.934 208 D HN 0.530 nan 8.370 nan 0.000 0.511 209 T N -1.351 113.276 114.554 0.121 0.000 2.714 209 T HA -0.168 4.183 4.350 0.001 0.000 0.268 209 T C 1.723 176.464 174.700 0.067 0.000 1.036 209 T CA 1.495 63.655 62.100 0.100 0.000 1.148 209 T CB -0.248 68.709 68.868 0.148 0.000 0.856 209 T HN 0.307 nan 8.240 nan 0.000 0.462 210 G N -0.526 108.313 108.800 0.064 0.000 3.233 210 G HA2 0.430 4.390 3.960 0.001 0.000 0.234 210 G HA3 0.430 4.390 3.960 0.001 0.000 0.234 210 G C 1.064 175.978 174.900 0.025 0.000 1.137 210 G CA 0.181 45.303 45.100 0.038 0.000 0.763 210 G HN 0.812 nan 8.290 nan 0.000 0.549 211 G N 0.061 108.877 108.800 0.027 0.000 2.153 211 G HA2 -0.278 3.682 3.960 0.001 0.000 0.252 211 G HA3 -0.278 3.682 3.960 0.001 0.000 0.252 211 G C 0.989 175.890 174.900 0.001 0.000 0.994 211 G CA 0.563 45.671 45.100 0.013 0.000 0.698 211 G HN 0.478 nan 8.290 nan 0.000 0.521 212 R N -0.318 120.184 120.500 0.004 0.000 2.508 212 R HA 0.642 4.982 4.340 0.001 0.000 0.300 212 R C 2.463 178.736 176.300 -0.046 0.000 0.970 212 R CA 1.160 57.245 56.100 -0.024 0.000 1.102 212 R CB -0.322 29.961 30.300 -0.028 0.000 1.246 212 R HN 0.497 nan 8.270 nan 0.000 0.539 213 A N 0.881 123.699 122.820 -0.003 0.000 1.873 213 A HA -0.185 4.135 4.320 0.001 0.000 0.218 213 A C 1.798 179.336 177.584 -0.078 0.000 1.193 213 A CA 1.455 53.499 52.037 0.012 0.000 0.629 213 A CB -0.576 18.472 19.000 0.080 0.000 0.826 213 A HN 0.271 nan 8.150 nan 0.000 0.447 214 L N -0.805 120.375 121.223 -0.072 0.000 2.131 214 L HA -0.174 4.166 4.340 0.001 0.000 0.210 214 L C 1.977 178.766 176.870 -0.136 0.000 1.092 214 L CA 1.269 56.046 54.840 -0.105 0.000 0.759 214 L CB -0.608 41.409 42.059 -0.070 0.000 0.903 214 L HN 0.332 nan 8.230 nan 0.000 0.435 215 D N -0.135 120.192 120.400 -0.122 0.000 2.123 215 D HA -0.120 4.520 4.640 0.001 0.000 0.200 215 D C 1.922 178.105 176.300 -0.195 0.000 0.976 215 D CA 0.868 54.794 54.000 -0.124 0.000 0.831 215 D CB -0.163 40.584 40.800 -0.089 0.000 0.974 215 D HN 0.258 nan 8.370 nan 0.000 0.469 216 N N 0.588 119.107 118.700 -0.301 0.000 2.309 216 N HA -0.044 4.696 4.740 0.001 0.000 0.182 216 N C 1.996 177.134 175.510 -0.620 0.000 1.018 216 N CA 0.285 53.013 53.050 -0.538 0.000 0.876 216 N CB 0.073 38.038 38.487 -0.870 0.000 0.972 216 N HN 0.320 nan 8.380 nan 0.000 0.434 217 I N 0.953 121.239 120.570 -0.473 0.000 2.286 217 I HA -0.155 4.016 4.170 0.001 0.000 0.245 217 I C 2.254 178.182 176.117 -0.314 0.000 1.104 217 I CA 0.718 61.746 61.300 -0.453 0.000 1.397 217 I CB -0.087 37.585 38.000 -0.547 0.000 1.072 217 I HN 0.046 nan 8.210 nan 0.000 0.417 218 R N 0.381 120.757 120.500 -0.207 0.000 2.083 218 R HA -0.136 4.205 4.340 0.001 0.000 0.237 218 R C 2.305 178.587 176.300 -0.031 0.000 1.137 218 R CA 1.394 57.441 56.100 -0.089 0.000 0.951 218 R CB -0.596 29.670 30.300 -0.057 0.000 0.851 218 R HN 0.204 nan 8.270 nan 0.000 0.434 219 V N 0.724 120.603 119.914 -0.058 0.000 2.332 219 V HA -0.257 3.863 4.120 0.001 0.000 0.248 219 V C 2.180 178.307 176.094 0.055 0.000 1.055 219 V CA 2.064 64.358 62.300 -0.011 0.000 1.038 219 V CB -0.423 31.372 31.823 -0.047 0.000 0.651 219 V HN 0.312 nan 8.190 nan 0.000 0.450 220 S N -0.058 115.695 115.700 0.089 0.000 2.382 220 S HA -0.082 4.389 4.470 0.001 0.000 0.228 220 S C 1.901 176.671 174.600 0.284 0.000 1.027 220 S CA 1.346 59.704 58.200 0.263 0.000 0.991 220 S CB -0.328 63.213 63.200 0.568 0.000 0.823 220 S HN 0.467 nan 8.310 nan 0.000 0.469 221 L N 1.238 122.599 121.223 0.230 0.000 2.056 221 L HA -0.111 4.229 4.340 0.001 0.000 0.207 221 L C 2.496 179.477 176.870 0.185 0.000 1.078 221 L CA 1.260 56.222 54.840 0.203 0.000 0.749 221 L CB -0.524 41.599 42.059 0.107 0.000 0.901 221 L HN 0.332 nan 8.230 nan 0.000 0.433 222 E N -0.259 120.027 120.200 0.143 0.000 2.204 222 E HA -0.178 4.173 4.350 0.001 0.000 0.194 222 E C 1.917 178.583 176.600 0.110 0.000 0.989 222 E CA 0.649 57.121 56.400 0.119 0.000 0.824 222 E CB 0.130 29.879 29.700 0.081 0.000 0.756 222 E HN 0.273 nan 8.360 nan 0.000 0.477 223 K N -0.901 119.569 120.400 0.117 0.000 2.365 223 K HA 0.041 4.361 4.320 0.001 0.000 0.197 223 K C 1.348 178.016 176.600 0.114 0.000 1.042 223 K CA 0.896 57.246 56.287 0.106 0.000 0.987 223 K CB 1.152 33.716 32.500 0.107 0.000 0.779 223 K HN 0.296 nan 8.250 nan 0.000 0.484 224 G N 0.470 109.352 108.800 0.136 0.000 2.296 224 G HA2 -0.179 3.782 3.960 0.001 0.000 0.188 224 G HA3 -0.179 3.782 3.960 0.001 0.000 0.188 224 G C -0.249 174.722 174.900 0.117 0.000 1.000 224 G CA -0.550 44.630 45.100 0.134 0.000 0.672 224 G HN 0.078 nan 8.290 nan 0.000 0.483 225 L N 1.342 122.635 121.223 0.116 0.000 2.490 225 L HA 0.478 4.819 4.340 0.001 0.000 0.274 225 L C 1.339 178.173 176.870 -0.060 0.000 1.201 225 L CA 0.575 55.414 54.840 -0.001 0.000 0.869 225 L CB 0.599 42.646 42.059 -0.020 0.000 1.123 225 L HN 0.109 nan 8.230 nan 0.000 0.484 226 R N 2.499 122.878 120.500 -0.202 0.000 2.659 226 R HA 0.417 4.757 4.340 0.001 0.000 0.418 226 R C -1.294 174.841 176.300 -0.275 0.000 1.076 226 R CA -0.033 55.976 56.100 -0.152 0.000 1.093 226 R CB 0.593 30.873 30.300 -0.034 0.000 1.400 226 R HN 0.360 nan 8.270 nan 0.000 0.583 227 V N 1.115 120.618 119.914 -0.686 0.000 2.851 227 V HA 0.572 4.692 4.120 0.001 0.000 0.307 227 V C -1.203 174.299 176.094 -0.986 0.000 1.129 227 V CA -0.778 61.207 62.300 -0.524 0.000 0.932 227 V CB 2.589 34.243 31.823 -0.280 0.000 1.024 227 V HN 0.001 nan 8.190 nan 0.000 0.426 228 F N 1.091 121.047 119.950 0.010 0.000 2.619 228 F HA 0.594 5.121 4.527 0.000 0.000 0.308 228 F C -0.463 175.327 175.800 -0.015 0.000 1.097 228 F CA -0.855 57.150 58.000 0.007 0.000 0.953 228 F CB 1.949 40.970 39.000 0.035 0.000 1.287 228 F HN 0.364 nan 8.300 nan 0.000 0.446 229 D N 1.755 122.211 120.400 0.094 0.000 2.168 229 D HA 0.735 5.375 4.640 0.001 0.000 0.246 229 D C -0.676 175.548 176.300 -0.127 0.000 1.050 229 D CA -0.077 53.884 54.000 -0.065 0.000 0.857 229 D CB 1.914 42.566 40.800 -0.246 0.000 1.169 229 D HN 0.762 nan 8.370 nan 0.000 0.453 230 A N 1.037 123.811 122.820 -0.076 0.000 2.610 230 A HA 0.665 4.986 4.320 0.001 0.000 0.291 230 A C -0.993 176.563 177.584 -0.046 0.000 1.086 230 A CA -0.726 51.275 52.037 -0.060 0.000 0.677 230 A CB 1.436 20.443 19.000 0.013 0.000 1.278 230 A HN 0.296 nan 8.150 nan 0.000 0.414 231 S N 0.183 115.856 115.700 -0.044 0.000 2.437 231 S HA 0.369 4.840 4.470 0.001 0.000 0.305 231 S C 1.272 175.877 174.600 0.008 0.000 1.109 231 S CA 0.002 58.184 58.200 -0.030 0.000 1.099 231 S CB 1.567 64.738 63.200 -0.050 0.000 1.004 231 S HN 1.511 nan 8.310 nan 0.000 0.475 232 V N 3.895 123.832 119.914 0.039 0.000 2.250 232 V HA -0.196 3.925 4.120 0.001 0.000 0.253 232 V C 1.480 177.602 176.094 0.045 0.000 1.065 232 V CA 2.711 65.056 62.300 0.075 0.000 1.039 232 V CB -0.643 31.244 31.823 0.106 0.000 0.647 232 V HN 0.992 nan 8.190 nan 0.000 0.446 233 G N -2.551 106.267 108.800 0.031 0.000 3.899 233 G HA2 0.459 4.419 3.960 0.001 0.000 0.293 233 G HA3 0.459 4.419 3.960 0.001 0.000 0.293 233 G C 0.873 175.772 174.900 -0.002 0.000 1.054 233 G CA 0.346 45.457 45.100 0.019 0.000 0.846 233 G HN 1.536 nan 8.290 nan 0.000 0.525 234 G N 0.204 108.996 108.800 -0.013 0.000 2.153 234 G HA2 -0.278 3.682 3.960 0.001 0.000 0.252 234 G HA3 -0.278 3.682 3.960 0.001 0.000 0.252 234 G C 0.527 175.400 174.900 -0.045 0.000 0.994 234 G CA 0.097 45.177 45.100 -0.034 0.000 0.698 234 G HN 0.546 nan 8.290 nan 0.000 0.521 235 L N 0.183 121.385 121.223 -0.036 0.000 2.543 235 L HA 0.388 4.728 4.340 0.001 0.000 0.285 235 L C 1.415 178.249 176.870 -0.061 0.000 1.236 235 L CA 1.476 56.292 54.840 -0.040 0.000 0.871 235 L CB 0.434 42.475 42.059 -0.029 0.000 1.121 235 L HN 1.396 nan 8.230 nan 0.000 0.501 236 G N 2.767 111.533 108.800 -0.058 0.000 3.129 236 G HA2 -0.062 3.898 3.960 0.001 0.000 0.385 236 G HA3 -0.062 3.898 3.960 0.001 0.000 0.385 236 G C 0.107 174.959 174.900 -0.080 0.000 1.046 236 G CA -0.359 44.703 45.100 -0.065 0.000 0.933 236 G HN 1.068 nan 8.290 nan 0.000 0.424 237 G N -0.290 108.478 108.800 -0.053 0.000 2.546 237 G HA2 0.565 4.525 3.960 0.001 0.000 0.239 237 G HA3 0.565 4.525 3.960 0.001 0.000 0.239 237 G C 0.440 175.337 174.900 -0.004 0.000 1.476 237 G CA 0.294 45.371 45.100 -0.039 0.000 1.064 237 G HN 1.843 nan 8.290 nan 0.000 0.561 238 C N 1.319 120.641 119.300 0.037 0.000 2.340 238 C HA 0.610 5.070 4.460 0.001 0.000 0.323 238 C C -0.869 174.127 174.990 0.010 0.000 1.260 238 C CA -1.716 57.364 59.018 0.103 0.000 1.464 238 C CB 1.487 29.350 27.740 0.205 0.000 2.156 238 C HN 0.499 nan 8.230 nan 0.000 0.476 239 P HA -0.109 nan 4.420 nan 0.000 0.218 239 P C 1.080 178.161 177.300 -0.366 0.000 1.148 239 P CA 1.650 64.563 63.100 -0.312 0.000 0.822 239 P CB -0.017 31.379 31.700 -0.506 0.000 0.784 240 F N 0.338 120.302 119.950 0.024 0.000 2.661 240 F HA 0.217 4.744 4.527 0.001 0.000 0.298 240 F C 1.604 177.404 175.800 -0.000 0.000 1.137 240 F CA 0.488 58.487 58.000 -0.002 0.000 1.454 240 F CB -0.475 38.516 39.000 -0.015 0.000 1.103 240 F HN -0.083 nan 8.300 nan 0.000 0.577 241 A N 1.079 123.978 122.820 0.132 0.000 3.216 241 A HA 0.391 4.711 4.320 0.001 0.000 0.321 241 A C -2.554 175.054 177.584 0.039 0.000 1.042 241 A CA -1.334 50.755 52.037 0.086 0.000 0.838 241 A CB -0.457 18.605 19.000 0.103 0.000 1.136 241 A HN -0.158 nan 8.150 nan 0.000 0.483 242 P HA 0.157 nan 4.420 nan 0.000 0.264 242 P C 1.173 178.473 177.300 -0.000 0.000 1.183 242 P CA 2.026 65.121 63.100 -0.008 0.000 0.763 242 P CB 1.029 32.718 31.700 -0.018 0.000 0.807 243 G N 2.008 110.804 108.800 -0.005 0.000 2.435 243 G HA2 -0.311 3.650 3.960 0.001 0.000 0.245 243 G HA3 -0.311 3.650 3.960 0.001 0.000 0.245 243 G C 0.527 175.428 174.900 0.002 0.000 1.073 243 G CA 0.371 45.468 45.100 -0.004 0.000 0.638 243 G HN 0.913 nan 8.290 nan 0.000 0.521 244 A N 0.511 123.338 122.820 0.012 0.000 2.448 244 A HA 0.530 4.850 4.320 0.001 0.000 0.239 244 A C 0.725 178.319 177.584 0.017 0.000 1.080 244 A CA 0.889 52.938 52.037 0.021 0.000 0.779 244 A CB 0.181 19.204 19.000 0.038 0.000 1.026 244 A HN 0.575 nan 8.150 nan 0.000 0.499 245 K N 0.316 120.726 120.400 0.017 0.000 2.451 245 K HA 0.237 4.558 4.320 0.001 0.000 0.280 245 K C 1.021 177.622 176.600 0.002 0.000 1.020 245 K CA 0.589 56.879 56.287 0.004 0.000 1.008 245 K CB 0.480 32.985 32.500 0.008 0.000 0.917 245 K HN 0.804 nan 8.250 nan 0.000 0.478 246 G N 3.100 111.870 108.800 -0.050 0.000 3.380 246 G HA2 0.003 3.963 3.960 0.001 0.000 0.188 246 G HA3 0.003 3.963 3.960 0.001 0.000 0.188 246 G C -0.019 174.703 174.900 -0.296 0.000 1.892 246 G CA -0.291 44.722 45.100 -0.144 0.000 0.912 246 G HN 0.590 nan 8.290 nan 0.000 0.609 247 N N -0.047 118.413 118.700 -0.401 0.000 2.374 247 N HA 0.017 4.758 4.740 0.001 0.000 0.241 247 N C 0.039 175.471 175.510 -0.129 0.000 1.262 247 N CA -0.128 52.723 53.050 -0.332 0.000 0.880 247 N CB 1.423 39.776 38.487 -0.225 0.000 1.105 247 N HN 0.110 nan 8.380 nan 0.000 0.438 248 V N 1.815 121.695 119.914 -0.057 0.000 2.572 248 V HA -0.047 4.073 4.120 0.001 0.000 0.291 248 V C 0.419 176.499 176.094 -0.024 0.000 1.039 248 V CA -0.378 61.916 62.300 -0.011 0.000 1.055 248 V CB 0.688 32.531 31.823 0.033 0.000 0.969 248 V HN 0.556 nan 8.190 nan 0.000 0.482 249 D N 4.750 125.140 120.400 -0.017 0.000 2.434 249 D HA 0.003 4.643 4.640 0.001 0.000 0.252 249 D C 1.284 177.584 176.300 -0.000 0.000 1.185 249 D CA 0.552 54.546 54.000 -0.010 0.000 0.886 249 D CB 1.663 42.458 40.800 -0.008 0.000 1.148 249 D HN 0.769 nan 8.370 nan 0.000 0.483 250 T N 3.068 117.633 114.554 0.018 0.000 2.737 250 T HA -0.145 4.206 4.350 0.001 0.000 0.269 250 T C 2.022 176.729 174.700 0.012 0.000 1.040 250 T CA 0.980 63.106 62.100 0.043 0.000 1.142 250 T CB 0.043 68.979 68.868 0.112 0.000 0.861 250 T HN 0.340 nan 8.240 nan 0.000 0.456 251 V N 1.649 121.565 119.914 0.005 0.000 2.261 251 V HA -0.203 3.917 4.120 0.001 0.000 0.246 251 V C 2.903 178.973 176.094 -0.040 0.000 1.047 251 V CA 1.794 64.082 62.300 -0.021 0.000 1.015 251 V CB -1.291 30.527 31.823 -0.008 0.000 0.642 251 V HN 0.552 nan 8.190 nan 0.000 0.446 252 A N -0.276 122.527 122.820 -0.028 0.000 1.917 252 A HA -0.197 4.123 4.320 0.001 0.000 0.219 252 A C 2.379 179.933 177.584 -0.050 0.000 1.182 252 A CA 2.337 54.354 52.037 -0.034 0.000 0.633 252 A CB -0.752 18.234 19.000 -0.024 0.000 0.819 252 A HN 0.364 nan 8.150 nan 0.000 0.448 253 V N 0.217 120.100 119.914 -0.052 0.000 2.307 253 V HA -0.245 3.875 4.120 0.001 0.000 0.245 253 V C 2.744 178.781 176.094 -0.096 0.000 1.045 253 V CA 2.027 64.284 62.300 -0.071 0.000 1.024 253 V CB -1.048 30.747 31.823 -0.047 0.000 0.651 253 V HN 0.618 nan 8.190 nan 0.000 0.449 254 V N 0.607 120.444 119.914 -0.128 0.000 2.427 254 V HA -0.113 4.008 4.120 0.001 0.000 0.248 254 V C 1.398 177.266 176.094 -0.377 0.000 1.051 254 V CA 1.348 63.483 62.300 -0.275 0.000 1.048 254 V CB -1.038 30.599 31.823 -0.310 0.000 0.666 254 V HN 0.764 nan 8.190 nan 0.000 0.456 258 H N 0.988 120.129 119.070 0.118 0.000 2.353 258 H HA -0.023 4.534 4.556 0.001 0.000 0.300 258 H C 0.495 175.852 175.328 0.049 0.000 1.090 258 H CA 0.792 56.890 56.048 0.083 0.000 1.327 258 H CB 0.330 30.120 29.762 0.047 0.000 1.383 258 H HN 0.338 nan 8.280 nan 0.000 0.508 262 F N 1.484 121.465 119.950 0.051 0.000 2.384 262 F HA 0.667 5.194 4.527 0.000 0.000 0.338 262 F C 0.515 176.368 175.800 0.088 0.000 1.103 262 F CA -0.963 57.081 58.000 0.073 0.000 1.157 262 F CB 1.710 40.782 39.000 0.119 0.000 1.167 262 F HN -0.003 nan 8.300 nan 0.000 0.529 263 E N 0.286 120.650 120.200 0.273 0.000 2.156 263 E HA 0.284 4.634 4.350 0.001 0.000 0.279 263 E C 0.300 177.042 176.600 0.237 0.000 0.965 263 E CA -0.300 56.185 56.400 0.141 0.000 0.789 263 E CB 1.217 30.945 29.700 0.046 0.000 1.098 263 E HN 0.625 nan 8.360 nan 0.000 0.397 264 T N 0.905 115.633 114.554 0.289 0.000 2.990 264 T HA 0.281 4.632 4.350 0.001 0.000 0.249 264 T C 1.394 176.174 174.700 0.134 0.000 1.039 264 T CA 0.279 62.514 62.100 0.225 0.000 1.036 264 T CB 0.002 69.000 68.868 0.217 0.000 0.994 264 T HN 0.863 nan 8.240 nan 0.000 0.489 265 G N 1.545 110.417 108.800 0.120 0.000 2.143 265 G HA2 -0.189 3.772 3.960 0.001 0.000 0.248 265 G HA3 -0.189 3.772 3.960 0.001 0.000 0.248 265 G C -0.154 174.750 174.900 0.006 0.000 0.991 265 G CA 0.372 45.502 45.100 0.051 0.000 0.689 265 G HN 0.649 nan 8.290 nan 0.000 0.522 266 L N 0.006 121.240 121.223 0.018 0.000 2.334 266 L HA 0.546 4.887 4.340 0.001 0.000 0.272 266 L C -0.136 176.719 176.870 -0.024 0.000 1.020 266 L CA -1.067 53.719 54.840 -0.090 0.000 0.812 266 L CB 1.534 43.472 42.059 -0.201 0.000 1.264 266 L HN 0.077 nan 8.230 nan 0.000 0.439 267 D N 1.964 122.323 120.400 -0.069 0.000 2.347 267 D HA 0.104 4.744 4.640 0.001 0.000 0.235 267 D C 0.873 177.157 176.300 -0.026 0.000 1.149 267 D CA -0.392 53.594 54.000 -0.024 0.000 0.850 267 D CB 1.404 42.186 40.800 -0.029 0.000 1.061 267 D HN 0.352 nan 8.370 nan 0.000 0.487 268 L N 3.574 124.801 121.223 0.007 0.000 2.012 268 L HA -0.182 4.158 4.340 0.001 0.000 0.210 268 L C 1.658 178.527 176.870 -0.001 0.000 1.073 268 L CA 1.535 56.372 54.840 -0.004 0.000 0.748 268 L CB -0.669 41.401 42.059 0.019 0.000 0.891 268 L HN 0.494 nan 8.230 nan 0.000 0.431 269 D N -0.416 119.988 120.400 0.007 0.000 2.103 269 D HA -0.196 4.445 4.640 0.001 0.000 0.190 269 D C 2.263 178.568 176.300 0.007 0.000 0.997 269 D CA 1.056 55.061 54.000 0.009 0.000 0.833 269 D CB -0.103 40.703 40.800 0.009 0.000 0.961 269 D HN 0.265 nan 8.370 nan 0.000 0.447 270 R N 0.402 120.901 120.500 -0.001 0.000 2.083 270 R HA -0.097 4.243 4.340 0.001 0.000 0.237 270 R C 2.700 179.005 176.300 0.009 0.000 1.137 270 R CA 0.558 56.657 56.100 -0.001 0.000 0.951 270 R CB -0.945 29.347 30.300 -0.014 0.000 0.851 270 R HN 0.306 nan 8.270 nan 0.000 0.434 271 L N 0.411 121.631 121.223 -0.004 0.000 2.012 271 L HA -0.205 4.135 4.340 0.001 0.000 0.210 271 L C 2.821 179.711 176.870 0.034 0.000 1.073 271 L CA 1.553 56.402 54.840 0.015 0.000 0.748 271 L CB -0.439 41.610 42.059 -0.017 0.000 0.891 271 L HN 0.208 nan 8.230 nan 0.000 0.431 272 R N -0.911 119.602 120.500 0.023 0.000 2.081 272 R HA -0.146 4.194 4.340 0.001 0.000 0.235 272 R C 2.592 178.919 176.300 0.046 0.000 1.131 272 R CA 1.506 57.624 56.100 0.029 0.000 0.960 272 R CB -0.425 29.888 30.300 0.021 0.000 0.856 272 R HN 0.222 nan 8.270 nan 0.000 0.436 273 S N 0.353 116.080 115.700 0.044 0.000 2.368 273 S HA -0.145 4.326 4.470 0.001 0.000 0.225 273 S C 1.998 176.654 174.600 0.092 0.000 1.030 273 S CA 1.270 59.506 58.200 0.060 0.000 0.999 273 S CB -0.084 63.139 63.200 0.038 0.000 0.844 273 S HN 0.459 nan 8.310 nan 0.000 0.459 274 A N 0.828 123.693 122.820 0.075 0.000 1.898 274 A HA 0.136 4.457 4.320 0.001 0.000 0.216 274 A C 2.341 180.015 177.584 0.151 0.000 1.181 274 A CA 1.768 53.864 52.037 0.098 0.000 0.620 274 A CB -1.624 17.425 19.000 0.082 0.000 0.819 274 A HN 0.603 nan 8.150 nan 0.000 0.442 275 G N -0.203 108.660 108.800 0.105 0.000 2.446 275 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 275 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 275 G C 1.445 176.399 174.900 0.090 0.000 1.168 275 G CA 1.016 46.168 45.100 0.086 0.000 0.771 275 G HN 0.329 nan 8.290 nan 0.000 0.551 276 L N -0.428 120.849 121.223 0.091 0.000 2.079 276 L HA -0.043 4.297 4.340 0.001 0.000 0.210 276 L C 2.558 179.483 176.870 0.092 0.000 1.081 276 L CA 1.509 56.393 54.840 0.074 0.000 0.752 276 L CB -1.006 41.097 42.059 0.073 0.000 0.896 276 L HN 0.267 nan 8.230 nan 0.000 0.433 277 F N 1.215 121.166 119.950 0.002 0.000 2.069 277 F HA -0.299 4.228 4.527 0.001 0.000 0.298 277 F C 2.802 178.596 175.800 -0.009 0.000 1.113 277 F CA 2.385 60.385 58.000 -0.001 0.000 1.214 277 F CB -0.438 38.565 39.000 0.004 0.000 0.978 277 F HN 0.261 nan 8.300 nan 0.000 0.474 278 T N -1.848 112.807 114.554 0.169 0.000 2.759 278 T HA -0.282 4.069 4.350 0.001 0.000 0.269 278 T C 1.811 176.486 174.700 -0.041 0.000 1.042 278 T CA 1.728 63.860 62.100 0.054 0.000 1.140 278 T CB -0.780 68.135 68.868 0.077 0.000 0.864 278 T HN 0.481 nan 8.240 nan 0.000 0.455 279 Q N 0.862 120.645 119.800 -0.028 0.000 2.291 279 Q HA 0.134 4.474 4.340 0.001 0.000 0.206 279 Q C 2.452 178.401 176.000 -0.086 0.000 0.976 279 Q CA 1.143 56.919 55.803 -0.044 0.000 0.875 279 Q CB -0.397 28.328 28.738 -0.022 0.000 0.927 279 Q HN 0.782 nan 8.270 nan 0.000 0.450 280 A N -0.296 122.433 122.820 -0.151 0.000 2.239 280 A HA -0.025 4.295 4.320 0.001 0.000 0.209 280 A C 1.238 178.709 177.584 -0.189 0.000 1.171 280 A CA 0.711 52.631 52.037 -0.195 0.000 0.768 280 A CB 0.242 19.052 19.000 -0.317 0.000 0.790 280 A HN 0.218 nan 8.150 nan 0.000 0.478 281 L N -2.456 118.674 121.223 -0.156 0.000 3.076 281 L HA 0.225 4.566 4.340 0.001 0.000 0.271 281 L C 1.895 178.717 176.870 -0.079 0.000 1.152 281 L CA 0.682 55.449 54.840 -0.122 0.000 0.996 281 L CB -0.888 41.090 42.059 -0.136 0.000 1.453 281 L HN 0.493 nan 8.230 nan 0.000 0.571 282 R N 1.647 122.107 120.500 -0.068 0.000 2.057 282 R HA -0.144 4.197 4.340 0.001 0.000 0.229 282 R C 2.292 178.567 176.300 -0.041 0.000 1.136 282 R CA 2.154 58.226 56.100 -0.047 0.000 0.952 282 R CB -0.045 30.233 30.300 -0.038 0.000 0.848 282 R HN 0.520 nan 8.270 nan 0.000 0.430 283 Q N -0.111 119.663 119.800 -0.042 0.000 2.137 283 Q HA 0.014 4.355 4.340 0.001 0.000 0.198 283 Q C -0.559 175.420 176.000 -0.035 0.000 0.960 283 Q CA 1.176 56.958 55.803 -0.034 0.000 0.847 283 Q CB 0.034 28.753 28.738 -0.033 0.000 0.915 283 Q HN 0.464 nan 8.270 nan 0.000 0.448 284 D N 0.000 120.373 120.400 -0.044 0.000 6.856 284 D HA 0.000 4.640 4.640 0.001 0.000 0.175 284 D CA 0.000 53.976 54.000 -0.041 0.000 0.868 284 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683