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 2pol_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAHQD DATA SEQUENCE VRYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AILSNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 K N 4.085 124.583 120.400 0.163 0.000 2.575 2 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 2 K C -2.360 174.386 176.600 0.244 0.000 0.953 2 K CA -0.492 55.859 56.287 0.106 0.000 0.840 2 K CB 1.545 34.084 32.500 0.064 0.000 1.303 2 K HN 0.601 nan 8.250 nan 0.000 0.438 3 F N -1.035 118.959 119.950 0.073 0.000 2.662 3 F HA 0.698 5.225 4.527 -0.000 0.000 0.312 3 F C -1.348 174.500 175.800 0.080 0.000 1.113 3 F CA -0.830 57.223 58.000 0.089 0.000 0.951 3 F CB 2.086 41.123 39.000 0.061 0.000 1.344 3 F HN 0.196 nan 8.300 nan 0.000 0.462 4 T N 1.908 116.639 114.554 0.295 0.000 2.991 4 T HA 0.677 5.027 4.350 -0.000 0.000 0.303 4 T C -1.087 173.756 174.700 0.239 0.000 1.015 4 T CA -0.632 61.563 62.100 0.159 0.000 1.007 4 T CB 1.633 70.559 68.868 0.096 0.000 1.034 4 T HN 0.942 nan 8.240 nan 0.000 0.446 5 V N 0.221 120.265 119.914 0.216 0.000 3.181 5 V HA 0.838 4.958 4.120 -0.000 0.000 0.308 5 V C -1.296 174.847 176.094 0.081 0.000 1.214 5 V CA -1.570 60.844 62.300 0.191 0.000 1.053 5 V CB 2.071 34.048 31.823 0.258 0.000 1.069 5 V HN 0.642 nan 8.190 nan 0.000 0.441 6 E N 0.862 121.055 120.200 -0.011 0.000 2.200 6 E HA 0.460 4.810 4.350 -0.000 0.000 0.283 6 E C 0.825 177.356 176.600 -0.116 0.000 1.015 6 E CA -0.512 55.801 56.400 -0.145 0.000 0.819 6 E CB 1.314 30.764 29.700 -0.416 0.000 1.081 6 E HN 0.687 nan 8.360 nan 0.000 0.397 7 R N 2.245 122.706 120.500 -0.064 0.000 2.165 7 R HA -0.311 4.029 4.340 -0.000 0.000 0.254 7 R C 0.687 176.970 176.300 -0.029 0.000 1.153 7 R CA 1.867 57.945 56.100 -0.036 0.000 0.971 7 R CB 0.176 30.453 30.300 -0.039 0.000 0.878 7 R HN 0.427 nan 8.270 nan 0.000 0.449 8 E N -0.744 119.412 120.200 -0.074 0.000 2.150 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 8 E C 1.702 178.353 176.600 0.086 0.000 0.985 8 E CA 1.476 57.866 56.400 -0.018 0.000 0.814 8 E CB -0.188 29.484 29.700 -0.047 0.000 0.752 8 E HN 0.668 nan 8.360 nan 0.000 0.466 9 H N -1.120 117.969 119.070 0.031 0.000 2.436 9 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 9 H C 1.674 177.018 175.328 0.027 0.000 1.048 9 H CA 0.407 56.469 56.048 0.023 0.000 1.353 9 H CB 0.255 30.025 29.762 0.015 0.000 1.414 9 H HN 0.037 nan 8.280 nan 0.000 0.536 10 L N 0.471 121.778 121.223 0.140 0.000 2.179 10 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 10 L C 1.948 178.862 176.870 0.073 0.000 1.096 10 L CA 0.997 55.895 54.840 0.097 0.000 0.779 10 L CB -0.380 41.732 42.059 0.087 0.000 0.922 10 L HN 0.168 nan 8.230 nan 0.000 0.443 11 L N -0.177 121.096 121.223 0.082 0.000 2.027 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 11 L C 2.608 179.544 176.870 0.111 0.000 1.074 11 L CA 1.869 56.779 54.840 0.116 0.000 0.745 11 L CB -0.706 41.421 42.059 0.113 0.000 0.898 11 L HN 0.294 nan 8.230 nan 0.000 0.433 12 K N -0.804 119.665 120.400 0.116 0.000 2.057 12 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 12 K C -0.442 176.246 176.600 0.146 0.000 1.049 12 K CA 1.306 57.659 56.287 0.110 0.000 0.931 12 K CB -0.993 31.605 32.500 0.163 0.000 0.714 12 K HN 0.233 nan 8.250 nan 0.000 0.440 13 P HA -0.217 nan 4.420 nan 0.000 0.214 13 P C 1.377 178.723 177.300 0.078 0.000 1.169 13 P CA 1.071 64.338 63.100 0.280 0.000 0.908 13 P CB -0.010 31.770 31.700 0.133 0.000 0.791 14 L N -0.404 120.805 121.223 -0.024 0.000 2.013 14 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 14 L C 2.612 179.193 176.870 -0.482 0.000 1.073 14 L CA 1.928 56.661 54.840 -0.179 0.000 0.753 14 L CB -1.572 40.407 42.059 -0.132 0.000 0.890 14 L HN 0.030 nan 8.230 nan 0.000 0.432 15 Q N -1.840 117.632 119.800 -0.546 0.000 2.046 15 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 15 Q C 2.127 177.927 176.000 -0.334 0.000 0.975 15 Q CA 1.266 56.693 55.803 -0.627 0.000 0.836 15 Q CB -0.033 28.499 28.738 -0.343 0.000 0.896 15 Q HN 0.462 nan 8.270 nan 0.000 0.428 16 Q N -0.162 119.497 119.800 -0.236 0.000 2.096 16 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 16 Q C 2.165 178.079 176.000 -0.144 0.000 0.982 16 Q CA 1.430 57.078 55.803 -0.259 0.000 0.850 16 Q CB -0.301 28.152 28.738 -0.476 0.000 0.901 16 Q HN 0.314 nan 8.270 nan 0.000 0.422 17 V N 0.183 120.053 119.914 -0.073 0.000 2.591 17 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 17 V C 2.188 178.261 176.094 -0.035 0.000 1.053 17 V CA 1.393 63.685 62.300 -0.012 0.000 1.068 17 V CB -0.273 31.572 31.823 0.037 0.000 0.689 17 V HN 0.237 nan 8.190 nan 0.000 0.462 18 S N 0.569 116.199 115.700 -0.117 0.000 2.357 18 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 18 S C 2.208 176.767 174.600 -0.069 0.000 1.031 18 S CA 1.090 59.232 58.200 -0.096 0.000 0.982 18 S CB -0.800 62.279 63.200 -0.202 0.000 0.853 18 S HN 0.646 nan 8.310 nan 0.000 0.458 19 G N 3.571 112.301 108.800 -0.117 0.000 2.863 19 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 19 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 19 G C -0.339 174.548 174.900 -0.023 0.000 1.155 19 G CA 1.796 46.851 45.100 -0.075 0.000 0.752 19 G HN 0.543 nan 8.290 nan 0.000 0.666 20 P HA 0.117 nan 4.420 nan 0.000 0.229 20 P C 0.335 177.658 177.300 0.038 0.000 1.160 20 P CA 0.160 63.275 63.100 0.025 0.000 0.777 20 P CB 0.000 31.728 31.700 0.047 0.000 0.814 21 L N 1.224 122.472 121.223 0.041 0.000 2.477 21 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 21 L C 1.457 178.356 176.870 0.050 0.000 1.157 21 L CA 0.131 55.003 54.840 0.054 0.000 0.889 21 L CB -0.431 41.668 42.059 0.067 0.000 1.158 21 L HN -0.079 nan 8.230 nan 0.000 0.473 22 G N 2.534 111.362 108.800 0.047 0.000 2.365 22 G HA2 0.322 4.282 3.960 -0.000 0.000 0.249 22 G HA3 0.322 4.282 3.960 -0.000 0.000 0.249 22 G C 1.065 175.993 174.900 0.048 0.000 1.288 22 G CA 0.036 45.162 45.100 0.042 0.000 0.887 22 G HN 0.902 nan 8.290 nan 0.000 0.524 23 G N 1.886 110.714 108.800 0.048 0.000 2.529 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 23 G C 1.061 175.991 174.900 0.050 0.000 1.177 23 G CA 0.901 46.033 45.100 0.052 0.000 0.773 23 G HN 0.756 nan 8.290 nan 0.000 0.573 24 R N 0.937 121.461 120.500 0.041 0.000 2.472 24 R HA 0.355 4.695 4.340 -0.000 0.000 0.294 24 R C -2.614 173.704 176.300 0.031 0.000 1.243 24 R CA -1.496 54.626 56.100 0.037 0.000 1.023 24 R CB 1.914 32.234 30.300 0.032 0.000 1.157 24 R HN 0.165 nan 8.270 nan 0.000 0.530 25 P HA 0.209 nan 4.420 nan 0.000 0.279 25 P C -0.052 177.257 177.300 0.015 0.000 1.282 25 P CA -0.352 62.760 63.100 0.021 0.000 0.788 25 P CB 1.147 32.858 31.700 0.019 0.000 1.139 26 T N -1.022 113.538 114.554 0.009 0.000 3.067 26 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 26 T C 0.851 175.552 174.700 0.002 0.000 1.110 26 T CA 0.343 62.447 62.100 0.006 0.000 1.113 26 T CB -0.198 68.672 68.868 0.004 0.000 0.917 26 T HN 0.227 nan 8.240 nan 0.000 0.499 27 L N 2.649 123.870 121.223 -0.003 0.000 2.335 27 L HA 0.314 4.654 4.340 -0.000 0.000 0.268 27 L C -2.021 174.847 176.870 -0.004 0.000 1.037 27 L CA -2.458 52.376 54.840 -0.010 0.000 0.895 27 L CB 1.930 43.973 42.059 -0.027 0.000 1.266 27 L HN -0.093 nan 8.230 nan 0.000 0.439 28 P HA -0.241 nan 4.420 nan 0.000 0.218 28 P C 1.560 178.882 177.300 0.037 0.000 1.150 28 P CA 1.330 64.445 63.100 0.024 0.000 0.841 28 P CB 0.082 31.798 31.700 0.027 0.000 0.784 29 I N -3.009 117.578 120.570 0.029 0.000 2.567 29 I HA -0.138 4.032 4.170 -0.000 0.000 0.257 29 I C 1.709 177.874 176.117 0.081 0.000 1.184 29 I CA 1.218 62.560 61.300 0.070 0.000 1.451 29 I CB -1.717 36.309 38.000 0.044 0.000 1.089 29 I HN -0.030 nan 8.210 nan 0.000 0.441 30 L N 1.644 122.873 121.223 0.010 0.000 2.622 30 L HA 0.107 4.447 4.340 -0.000 0.000 0.233 30 L C 2.131 179.045 176.870 0.074 0.000 1.156 30 L CA 0.955 55.802 54.840 0.013 0.000 0.866 30 L CB -0.979 41.061 42.059 -0.032 0.000 0.980 30 L HN 0.306 nan 8.230 nan 0.000 0.448 31 G N -2.066 106.786 108.800 0.087 0.000 3.159 31 G HA2 0.038 3.998 3.960 -0.000 0.000 0.232 31 G HA3 0.038 3.998 3.960 -0.000 0.000 0.232 31 G C 0.495 175.466 174.900 0.118 0.000 1.116 31 G CA -0.259 44.896 45.100 0.092 0.000 0.767 31 G HN 0.266 nan 8.290 nan 0.000 0.547 32 N N -0.150 118.646 118.700 0.159 0.000 2.483 32 N HA 0.635 5.375 4.740 -0.000 0.000 0.285 32 N C -0.776 174.850 175.510 0.194 0.000 1.210 32 N CA -0.526 52.621 53.050 0.162 0.000 0.931 32 N CB 1.705 40.284 38.487 0.152 0.000 1.220 32 N HN -0.089 nan 8.380 nan 0.000 0.542 33 L N 0.910 122.183 121.223 0.084 0.000 2.325 33 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 33 L C -0.486 176.246 176.870 -0.230 0.000 1.023 33 L CA -1.091 53.744 54.840 -0.010 0.000 0.811 33 L CB 1.380 43.468 42.059 0.048 0.000 1.249 33 L HN 0.249 nan 8.230 nan 0.000 0.431 34 L N 3.464 124.338 121.223 -0.582 0.000 2.305 34 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 34 L C -0.914 175.773 176.870 -0.304 0.000 1.085 34 L CA 0.165 54.614 54.840 -0.650 0.000 0.813 34 L CB 0.938 42.335 42.059 -1.102 0.000 1.157 34 L HN 0.373 nan 8.230 nan 0.000 0.436 35 L N 5.001 126.107 121.223 -0.194 0.000 2.341 35 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 35 L C -0.798 176.009 176.870 -0.105 0.000 1.005 35 L CA -0.033 54.739 54.840 -0.113 0.000 0.818 35 L CB 2.003 44.038 42.059 -0.040 0.000 1.259 35 L HN 0.679 nan 8.230 nan 0.000 0.418 36 Q N 2.569 122.299 119.800 -0.117 0.000 2.285 36 Q HA 0.665 5.005 4.340 -0.000 0.000 0.269 36 Q C -1.430 174.502 176.000 -0.113 0.000 1.030 36 Q CA -0.543 55.205 55.803 -0.091 0.000 0.788 36 Q CB 3.002 31.688 28.738 -0.086 0.000 1.266 36 Q HN 0.297 nan 8.270 nan 0.000 0.438 37 V N 1.580 121.455 119.914 -0.066 0.000 2.384 37 V HA 0.942 5.062 4.120 -0.000 0.000 0.287 37 V C -0.601 175.486 176.094 -0.011 0.000 1.020 37 V CA -0.404 61.855 62.300 -0.069 0.000 0.850 37 V CB 1.225 33.056 31.823 0.012 0.000 0.987 37 V HN 0.855 nan 8.190 nan 0.000 0.436 38 A N 3.425 126.228 122.820 -0.028 0.000 2.589 38 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 38 A C -0.449 177.132 177.584 -0.005 0.000 1.062 38 A CA -0.044 51.994 52.037 0.001 0.000 0.686 38 A CB 1.522 20.513 19.000 -0.016 0.000 1.282 38 A HN 0.941 nan 8.150 nan 0.000 0.404 39 D N 0.292 120.709 120.400 0.029 0.000 3.395 39 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 39 D C 0.841 177.165 176.300 0.041 0.000 1.741 39 D CA 2.502 56.520 54.000 0.030 0.000 1.135 39 D CB -1.030 39.765 40.800 -0.009 0.000 0.767 39 D HN 1.566 nan 8.370 nan 0.000 0.934 40 G N -0.118 108.675 108.800 -0.012 0.000 3.943 40 G HA2 0.506 4.466 3.960 -0.000 0.000 0.275 40 G HA3 0.506 4.466 3.960 -0.000 0.000 0.275 40 G C -0.413 174.342 174.900 -0.241 0.000 1.234 40 G CA 0.635 45.663 45.100 -0.120 0.000 1.522 40 G HN 0.409 nan 8.290 nan 0.000 0.636 41 T N 0.496 114.912 114.554 -0.231 0.000 2.933 41 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 41 T C -1.000 173.551 174.700 -0.248 0.000 1.092 41 T CA -0.508 61.462 62.100 -0.217 0.000 1.008 41 T CB 2.140 70.922 68.868 -0.145 0.000 1.102 41 T HN 0.076 nan 8.240 nan 0.000 0.469 42 L N 2.616 123.666 121.223 -0.289 0.000 2.282 42 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 42 L C -0.563 176.170 176.870 -0.229 0.000 1.033 42 L CA -0.329 54.303 54.840 -0.347 0.000 0.807 42 L CB 1.248 42.981 42.059 -0.544 0.000 1.209 42 L HN 0.636 nan 8.230 nan 0.000 0.423 43 S N 5.746 121.337 115.700 -0.181 0.000 2.473 43 S HA 0.651 5.121 4.470 -0.000 0.000 0.307 43 S C -0.791 173.739 174.600 -0.116 0.000 1.094 43 S CA -0.673 57.451 58.200 -0.127 0.000 1.070 43 S CB 1.779 64.918 63.200 -0.102 0.000 1.019 43 S HN 0.334 nan 8.310 nan 0.000 0.480 44 L N 2.950 124.128 121.223 -0.075 0.000 2.341 44 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 44 L C -0.027 176.820 176.870 -0.038 0.000 1.005 44 L CA -0.254 54.558 54.840 -0.045 0.000 0.818 44 L CB 1.269 43.339 42.059 0.017 0.000 1.259 44 L HN 0.619 nan 8.230 nan 0.000 0.418 45 T N 1.516 116.022 114.554 -0.079 0.000 2.879 45 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 45 T C 0.067 174.789 174.700 0.036 0.000 0.993 45 T CA -0.670 61.415 62.100 -0.025 0.000 0.975 45 T CB 2.137 70.965 68.868 -0.067 0.000 0.981 45 T HN 0.786 nan 8.240 nan 0.000 0.439 46 G N 0.835 109.718 108.800 0.139 0.000 2.495 46 G HA2 0.677 4.637 3.960 -0.000 0.000 0.318 46 G HA3 0.677 4.637 3.960 -0.000 0.000 0.318 46 G C -0.925 174.111 174.900 0.227 0.000 1.257 46 G CA -0.514 44.710 45.100 0.208 0.000 0.962 46 G HN 0.736 nan 8.290 nan 0.000 0.483 47 T N -0.867 113.823 114.554 0.227 0.000 2.841 47 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 47 T C -1.048 173.679 174.700 0.045 0.000 1.166 47 T CA -0.313 61.852 62.100 0.109 0.000 1.007 47 T CB 2.011 70.915 68.868 0.059 0.000 1.253 47 T HN 0.600 nan 8.240 nan 0.000 0.511 48 D N 1.900 122.309 120.400 0.015 0.000 2.636 48 D HA 0.214 4.854 4.640 -0.000 0.000 0.270 48 D C 1.076 177.361 176.300 -0.025 0.000 1.430 48 D CA -0.304 53.695 54.000 -0.001 0.000 0.796 48 D CB -0.100 40.715 40.800 0.024 0.000 1.117 48 D HN 0.326 nan 8.370 nan 0.000 0.480 49 L N -0.329 120.866 121.223 -0.047 0.000 5.259 49 L HA -0.263 4.077 4.340 -0.000 0.000 0.412 49 L C 1.564 178.410 176.870 -0.040 0.000 0.876 49 L CA 1.697 56.506 54.840 -0.052 0.000 1.762 49 L CB -1.392 40.634 42.059 -0.055 0.000 1.441 49 L HN 0.217 nan 8.230 nan 0.000 0.615 50 E N -0.515 119.669 120.200 -0.027 0.000 2.075 50 E HA 0.162 4.512 4.350 -0.000 0.000 0.190 50 E C 1.036 177.604 176.600 -0.054 0.000 0.969 50 E CA 1.407 57.788 56.400 -0.032 0.000 0.815 50 E CB 0.169 29.866 29.700 -0.006 0.000 0.776 50 E HN 0.661 nan 8.360 nan 0.000 0.457 51 M N -0.971 118.611 119.600 -0.030 0.000 2.755 51 M HA 0.600 5.080 4.480 -0.000 0.000 0.298 51 M C -0.565 175.724 176.300 -0.018 0.000 1.251 51 M CA -0.720 54.538 55.300 -0.071 0.000 0.817 51 M CB 2.826 35.433 32.600 0.012 0.000 1.760 51 M HN -0.306 nan 8.290 nan 0.000 0.473 52 E N 1.317 121.490 120.200 -0.046 0.000 2.321 52 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 52 E C -2.195 174.460 176.600 0.092 0.000 0.902 52 E CA -0.714 55.712 56.400 0.043 0.000 0.758 52 E CB 2.885 32.602 29.700 0.028 0.000 1.213 52 E HN 0.715 nan 8.360 nan 0.000 0.426 53 M N 3.896 123.584 119.600 0.148 0.000 2.393 53 M HA 0.460 4.940 4.480 -0.000 0.000 0.316 53 M C -2.086 174.294 176.300 0.133 0.000 1.087 53 M CA -0.826 54.586 55.300 0.187 0.000 0.937 53 M CB 1.819 34.528 32.600 0.181 0.000 1.668 53 M HN 0.259 nan 8.290 nan 0.000 0.438 54 V N 3.711 123.701 119.914 0.127 0.000 2.656 54 V HA 0.980 5.100 4.120 -0.000 0.000 0.307 54 V C -0.613 175.539 176.094 0.098 0.000 1.051 54 V CA -0.780 61.568 62.300 0.079 0.000 0.893 54 V CB 1.505 33.347 31.823 0.032 0.000 0.999 54 V HN 0.995 nan 8.190 nan 0.000 0.426 55 A N 5.177 128.026 122.820 0.049 0.000 2.374 55 A HA 0.948 5.268 4.320 -0.000 0.000 0.317 55 A C -0.548 176.965 177.584 -0.119 0.000 1.094 55 A CA -0.854 51.164 52.037 -0.032 0.000 0.765 55 A CB 1.584 20.615 19.000 0.052 0.000 1.268 55 A HN 0.803 nan 8.150 nan 0.000 0.438 56 R N 0.349 120.724 120.500 -0.209 0.000 2.670 56 R HA 0.685 5.025 4.340 -0.000 0.000 0.289 56 R C -1.404 174.770 176.300 -0.211 0.000 0.965 56 R CA -0.772 55.219 56.100 -0.182 0.000 0.899 56 R CB 2.167 32.372 30.300 -0.158 0.000 1.173 56 R HN 0.734 nan 8.270 nan 0.000 0.456 57 V N 0.246 120.051 119.914 -0.182 0.000 2.686 57 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 57 V C -0.655 175.338 176.094 -0.168 0.000 1.065 57 V CA -0.604 61.596 62.300 -0.167 0.000 0.894 57 V CB 1.726 33.482 31.823 -0.112 0.000 1.004 57 V HN 0.948 nan 8.190 nan 0.000 0.424 58 A N 6.199 128.924 122.820 -0.157 0.000 2.409 58 A HA 0.677 4.997 4.320 -0.000 0.000 0.262 58 A C -0.503 177.008 177.584 -0.122 0.000 1.113 58 A CA -0.271 51.680 52.037 -0.144 0.000 0.790 58 A CB 0.387 19.312 19.000 -0.126 0.000 1.046 58 A HN 1.054 nan 8.150 nan 0.000 0.496 59 L N 3.864 124.988 121.223 -0.164 0.000 2.270 59 L HA 0.224 4.564 4.340 -0.000 0.000 0.286 59 L C 1.121 177.952 176.870 -0.066 0.000 1.059 59 L CA 0.388 55.136 54.840 -0.154 0.000 0.839 59 L CB 1.216 43.041 42.059 -0.391 0.000 1.221 59 L HN 0.617 nan 8.230 nan 0.000 0.431 60 V N 3.901 123.829 119.914 0.023 0.000 3.406 60 V HA 0.120 4.240 4.120 -0.000 0.000 0.263 60 V C 0.868 177.027 176.094 0.108 0.000 1.172 60 V CA 0.795 63.132 62.300 0.060 0.000 1.140 60 V CB -0.076 31.780 31.823 0.054 0.000 0.784 60 V HN 0.825 nan 8.190 nan 0.000 0.467 61 Q N 0.430 120.315 119.800 0.142 0.000 2.306 61 Q HA 0.463 4.803 4.340 -0.000 0.000 0.269 61 Q C -2.558 173.591 176.000 0.248 0.000 1.053 61 Q CA -2.247 53.650 55.803 0.156 0.000 0.879 61 Q CB 1.116 29.933 28.738 0.131 0.000 1.344 61 Q HN 0.154 nan 8.270 nan 0.000 0.464 62 P HA -0.093 nan 4.420 nan 0.000 0.265 62 P C -1.279 176.151 177.300 0.216 0.000 1.187 62 P CA 0.766 63.936 63.100 0.116 0.000 0.766 62 P CB 0.374 32.097 31.700 0.039 0.000 0.820 63 H N 0.265 119.377 119.070 0.070 0.000 2.981 63 H HA 0.599 5.155 4.556 0.000 0.000 0.327 63 H C -1.412 173.956 175.328 0.067 0.000 1.342 63 H CA -0.961 55.144 56.048 0.095 0.000 1.123 63 H CB 1.850 31.674 29.762 0.104 0.000 1.851 63 H HN 0.417 nan 8.280 nan 0.000 0.531 64 E N 1.839 122.150 120.200 0.185 0.000 2.304 64 E HA 0.337 4.687 4.350 -0.000 0.000 0.277 64 E C -3.149 173.530 176.600 0.131 0.000 0.898 64 E CA -2.005 54.450 56.400 0.092 0.000 0.764 64 E CB 3.471 33.206 29.700 0.058 0.000 1.216 64 E HN 0.360 nan 8.360 nan 0.000 0.419 65 P HA 0.523 nan 4.420 nan 0.000 0.276 65 P C -0.191 177.147 177.300 0.064 0.000 1.252 65 P CA 0.103 63.256 63.100 0.088 0.000 0.802 65 P CB 1.496 33.236 31.700 0.066 0.000 1.035 66 G N -1.235 107.592 108.800 0.046 0.000 2.352 66 G HA2 0.503 4.463 3.960 -0.000 0.000 0.302 66 G HA3 0.503 4.463 3.960 -0.000 0.000 0.302 66 G C -2.180 172.732 174.900 0.020 0.000 1.370 66 G CA -0.025 45.096 45.100 0.034 0.000 0.918 66 G HN 0.593 nan 8.290 nan 0.000 0.610 67 A N -0.917 121.909 122.820 0.009 0.000 2.515 67 A HA 1.016 5.336 4.320 -0.000 0.000 0.298 67 A C -0.269 177.306 177.584 -0.014 0.000 1.059 67 A CA 0.299 52.328 52.037 -0.014 0.000 0.698 67 A CB 2.089 21.076 19.000 -0.022 0.000 1.289 67 A HN 1.941 nan 8.150 nan 0.000 0.404 68 T N -0.605 113.926 114.554 -0.038 0.000 2.693 68 T HA 0.690 5.040 4.350 -0.000 0.000 0.304 68 T C -1.469 173.187 174.700 -0.073 0.000 1.471 68 T CA -0.021 62.058 62.100 -0.035 0.000 0.993 68 T CB 1.798 70.650 68.868 -0.028 0.000 1.554 68 T HN 0.890 nan 8.240 nan 0.000 0.496 69 T N 1.485 116.008 114.554 -0.051 0.000 2.937 69 T HA 0.656 5.006 4.350 -0.000 0.000 0.297 69 T C -0.843 173.835 174.700 -0.037 0.000 0.991 69 T CA -0.455 61.616 62.100 -0.049 0.000 0.990 69 T CB 0.738 69.625 68.868 0.032 0.000 0.991 69 T HN 0.718 nan 8.240 nan 0.000 0.440 70 V N 2.612 122.490 119.914 -0.061 0.000 2.815 70 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 70 V C -2.887 173.215 176.094 0.014 0.000 1.064 70 V CA -3.395 58.863 62.300 -0.070 0.000 0.952 70 V CB 1.408 33.092 31.823 -0.232 0.000 1.020 70 V HN 0.522 nan 8.190 nan 0.000 0.439 71 P HA 0.169 nan 4.420 nan 0.000 0.261 71 P C 0.699 178.084 177.300 0.142 0.000 1.203 71 P CA 0.728 63.880 63.100 0.088 0.000 0.767 71 P CB 0.866 32.613 31.700 0.078 0.000 0.785 72 A N 5.070 127.980 122.820 0.149 0.000 1.851 72 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 72 A C 2.256 179.974 177.584 0.223 0.000 1.195 72 A CA 1.906 54.056 52.037 0.190 0.000 0.622 72 A CB -0.984 18.098 19.000 0.137 0.000 0.831 72 A HN 0.388 nan 8.150 nan 0.000 0.444 73 R N 0.230 120.837 120.500 0.178 0.000 2.080 73 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 73 R C 2.083 178.489 176.300 0.177 0.000 1.137 73 R CA 2.340 58.555 56.100 0.190 0.000 0.943 73 R CB -0.474 29.905 30.300 0.131 0.000 0.846 73 R HN 0.588 nan 8.270 nan 0.000 0.431 74 K N -0.920 119.566 120.400 0.142 0.000 2.103 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 74 K C 1.989 178.676 176.600 0.146 0.000 1.048 74 K CA 1.516 57.869 56.287 0.109 0.000 0.930 74 K CB -0.381 32.177 32.500 0.096 0.000 0.716 74 K HN 0.160 nan 8.250 nan 0.000 0.444 75 F N 1.016 120.990 119.950 0.040 0.000 2.206 75 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 75 F C 1.932 177.786 175.800 0.091 0.000 1.090 75 F CA 0.631 58.651 58.000 0.032 0.000 1.323 75 F CB -0.410 38.630 39.000 0.067 0.000 1.028 75 F HN -0.072 nan 8.300 nan 0.000 0.492 76 F N 1.561 121.473 119.950 -0.062 0.000 2.113 76 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 76 F C 2.182 177.891 175.800 -0.151 0.000 1.103 76 F CA 1.928 59.826 58.000 -0.171 0.000 1.248 76 F CB -0.960 38.000 39.000 -0.067 0.000 0.999 76 F HN -0.072 nan 8.300 nan 0.000 0.475 77 D N 0.586 120.837 120.400 -0.249 0.000 2.117 77 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 77 D C 2.564 178.679 176.300 -0.308 0.000 0.987 77 D CA 1.701 55.496 54.000 -0.342 0.000 0.829 77 D CB -0.450 40.251 40.800 -0.166 0.000 0.961 77 D HN 0.350 nan 8.370 nan 0.000 0.460 78 I N 0.583 120.989 120.570 -0.273 0.000 2.142 78 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 78 I C 2.482 178.394 176.117 -0.341 0.000 1.078 78 I CA 0.813 61.868 61.300 -0.408 0.000 1.343 78 I CB -0.188 37.485 38.000 -0.545 0.000 1.046 78 I HN 0.066 nan 8.210 nan 0.000 0.405 79 C N 0.103 119.209 119.300 -0.323 0.000 2.425 79 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 79 C C 2.932 177.785 174.990 -0.227 0.000 1.280 79 C CA 0.727 59.587 59.018 -0.264 0.000 1.744 79 C CB -1.239 26.319 27.740 -0.303 0.000 1.989 79 C HN 0.431 nan 8.230 nan 0.000 0.491 80 R N 0.763 121.057 120.500 -0.343 0.000 2.075 80 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 80 R C 2.286 178.452 176.300 -0.223 0.000 1.126 80 R CA 1.631 57.527 56.100 -0.340 0.000 0.963 80 R CB -0.605 29.308 30.300 -0.644 0.000 0.858 80 R HN 0.571 nan 8.270 nan 0.000 0.435 81 G N 0.670 109.342 108.800 -0.213 0.000 2.559 81 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 81 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 81 G C 0.642 175.498 174.900 -0.073 0.000 1.126 81 G CA 0.111 45.134 45.100 -0.128 0.000 0.778 81 G HN 0.111 nan 8.290 nan 0.000 0.543 82 L N 1.230 122.407 121.223 -0.077 0.000 2.456 82 L HA 0.296 4.636 4.340 -0.000 0.000 0.257 82 L C -1.499 175.357 176.870 -0.023 0.000 1.162 82 L CA -1.993 52.833 54.840 -0.023 0.000 0.808 82 L CB 1.074 43.122 42.059 -0.017 0.000 1.136 82 L HN -0.018 nan 8.230 nan 0.000 0.466 83 P HA 0.002 nan 4.420 nan 0.000 0.272 83 P C -0.886 176.405 177.300 -0.015 0.000 1.230 83 P CA -0.393 62.702 63.100 -0.009 0.000 0.788 83 P CB 0.560 32.260 31.700 0.000 0.000 0.949 84 E N 0.442 120.632 120.200 -0.016 0.000 2.415 84 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 84 E C 0.929 177.518 176.600 -0.018 0.000 0.995 84 E CA 0.614 57.004 56.400 -0.018 0.000 0.915 84 E CB -0.556 29.136 29.700 -0.013 0.000 0.951 84 E HN 0.794 nan 8.360 nan 0.000 0.449 85 G N 2.502 111.286 108.800 -0.028 0.000 2.175 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 85 G C 0.195 175.078 174.900 -0.028 0.000 0.982 85 G CA -0.033 45.048 45.100 -0.032 0.000 0.641 85 G HN 0.838 nan 8.290 nan 0.000 0.527 86 A N 0.101 122.908 122.820 -0.023 0.000 2.407 86 A HA 0.598 4.918 4.320 -0.000 0.000 0.248 86 A C 0.381 177.957 177.584 -0.015 0.000 1.082 86 A CA 0.057 52.088 52.037 -0.010 0.000 0.785 86 A CB 0.400 19.399 19.000 -0.001 0.000 1.020 86 A HN 0.240 nan 8.150 nan 0.000 0.489 87 E N 1.471 121.671 120.200 -0.000 0.000 2.115 87 E HA 0.311 4.661 4.350 -0.000 0.000 0.282 87 E C -0.598 176.016 176.600 0.023 0.000 0.987 87 E CA -0.102 56.303 56.400 0.008 0.000 0.797 87 E CB 1.463 31.171 29.700 0.015 0.000 1.086 87 E HN 0.631 nan 8.360 nan 0.000 0.397 88 I N 0.104 120.695 120.570 0.034 0.000 2.392 88 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 88 I C -0.673 175.446 176.117 0.003 0.000 0.985 88 I CA -0.642 60.680 61.300 0.036 0.000 1.221 88 I CB 1.436 39.468 38.000 0.054 0.000 1.366 88 I HN 0.355 nan 8.210 nan 0.000 0.467 89 A N 7.488 130.291 122.820 -0.029 0.000 2.256 89 A HA 0.665 4.985 4.320 -0.000 0.000 0.317 89 A C -0.697 176.777 177.584 -0.184 0.000 1.318 89 A CA -0.510 51.469 52.037 -0.097 0.000 0.894 89 A CB 0.818 19.788 19.000 -0.049 0.000 1.165 89 A HN 0.589 nan 8.150 nan 0.000 0.525 90 V N 2.873 122.516 119.914 -0.452 0.000 2.483 90 V HA 0.567 4.686 4.120 -0.000 0.000 0.295 90 V C 0.063 175.931 176.094 -0.377 0.000 1.035 90 V CA -0.390 61.609 62.300 -0.502 0.000 0.896 90 V CB 1.399 32.666 31.823 -0.927 0.000 0.986 90 V HN 0.964 nan 8.190 nan 0.000 0.447 91 Q N 3.139 122.825 119.800 -0.190 0.000 2.289 91 Q HA 0.551 4.891 4.340 -0.000 0.000 0.270 91 Q C -1.839 174.124 176.000 -0.061 0.000 1.038 91 Q CA -0.837 54.909 55.803 -0.095 0.000 0.812 91 Q CB 2.370 31.071 28.738 -0.062 0.000 1.300 91 Q HN 0.680 nan 8.270 nan 0.000 0.427 92 L N 3.236 124.441 121.223 -0.029 0.000 2.305 92 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 92 L C -0.957 175.905 176.870 -0.013 0.000 1.085 92 L CA 0.583 55.411 54.840 -0.020 0.000 0.813 92 L CB 1.261 43.320 42.059 -0.001 0.000 1.157 92 L HN 0.766 nan 8.230 nan 0.000 0.436 93 E N 4.486 124.679 120.200 -0.012 0.000 2.402 93 E HA 0.530 4.880 4.350 -0.000 0.000 0.244 93 E C 0.330 176.928 176.600 -0.003 0.000 0.945 93 E CA 0.238 56.633 56.400 -0.007 0.000 0.774 93 E CB 0.248 29.944 29.700 -0.008 0.000 1.296 93 E HN 0.976 nan 8.360 nan 0.000 0.414 94 G N 4.425 113.224 108.800 -0.001 0.000 2.536 94 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.277 94 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.277 94 G C 0.276 175.177 174.900 0.002 0.000 1.155 94 G CA 0.363 45.464 45.100 0.001 0.000 0.960 94 G HN 0.617 nan 8.290 nan 0.000 0.544 95 E N 0.430 120.632 120.200 0.002 0.000 2.789 95 E HA 0.512 4.862 4.350 -0.000 0.000 0.208 95 E C 0.421 177.022 176.600 0.001 0.000 0.988 95 E CA -0.578 55.824 56.400 0.003 0.000 1.092 95 E CB 0.671 30.376 29.700 0.007 0.000 1.066 95 E HN 0.365 nan 8.360 nan 0.000 0.465 96 R N 1.153 121.651 120.500 -0.003 0.000 2.686 96 R HA 0.463 4.803 4.340 -0.000 0.000 0.286 96 R C -0.936 175.354 176.300 -0.016 0.000 0.969 96 R CA -0.783 55.315 56.100 -0.004 0.000 0.898 96 R CB 2.211 32.513 30.300 0.004 0.000 1.183 96 R HN 0.219 nan 8.270 nan 0.000 0.456 97 M N 3.217 122.800 119.600 -0.029 0.000 2.149 97 M HA 0.301 4.781 4.480 -0.000 0.000 0.342 97 M C -1.270 175.011 176.300 -0.031 0.000 1.068 97 M CA -1.041 54.225 55.300 -0.055 0.000 0.991 97 M CB 0.917 33.449 32.600 -0.112 0.000 1.596 97 M HN 0.263 nan 8.290 nan 0.000 0.439 98 L N 6.042 127.249 121.223 -0.028 0.000 2.265 98 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 98 L C -0.652 176.222 176.870 0.008 0.000 1.058 98 L CA -0.140 54.703 54.840 0.005 0.000 0.809 98 L CB 1.392 43.448 42.059 -0.006 0.000 1.179 98 L HN 0.398 nan 8.230 nan 0.000 0.429 99 V N 4.984 124.955 119.914 0.095 0.000 2.384 99 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 99 V C 0.116 176.316 176.094 0.178 0.000 1.020 99 V CA -0.747 61.626 62.300 0.123 0.000 0.850 99 V CB 1.473 33.409 31.823 0.190 0.000 0.987 99 V HN 0.634 nan 8.190 nan 0.000 0.436 100 R N 2.573 123.132 120.500 0.099 0.000 2.599 100 R HA 0.777 5.117 4.340 -0.000 0.000 0.295 100 R C -0.778 175.574 176.300 0.087 0.000 0.963 100 R CA -0.401 55.754 56.100 0.091 0.000 0.883 100 R CB 2.119 32.438 30.300 0.032 0.000 1.171 100 R HN 0.657 nan 8.270 nan 0.000 0.450 101 S N 1.153 116.915 115.700 0.103 0.000 2.649 101 S HA 0.522 4.992 4.470 -0.000 0.000 0.274 101 S C 0.271 174.907 174.600 0.060 0.000 1.176 101 S CA 0.365 58.612 58.200 0.079 0.000 0.988 101 S CB 1.257 64.519 63.200 0.103 0.000 1.071 101 S HN 0.945 nan 8.310 nan 0.000 0.478 102 G N 5.021 113.841 108.800 0.034 0.000 2.634 102 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.318 102 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.318 102 G C 0.239 175.144 174.900 0.008 0.000 1.207 102 G CA 1.101 46.212 45.100 0.019 0.000 0.987 102 G HN 1.118 nan 8.290 nan 0.000 0.547 103 R N 0.489 120.988 120.500 -0.001 0.000 2.437 103 R HA 0.533 4.873 4.340 -0.000 0.000 0.257 103 R C 0.876 177.140 176.300 -0.060 0.000 0.927 103 R CA 0.531 56.616 56.100 -0.026 0.000 1.078 103 R CB -0.642 29.643 30.300 -0.024 0.000 1.161 103 R HN 0.481 nan 8.270 nan 0.000 0.529 104 S N 1.369 117.043 115.700 -0.042 0.000 2.565 104 S HA 0.401 4.871 4.470 -0.000 0.000 0.276 104 S C -0.204 174.285 174.600 -0.186 0.000 1.326 104 S CA -0.543 57.579 58.200 -0.131 0.000 1.045 104 S CB 1.188 64.445 63.200 0.095 0.000 0.918 104 S HN 0.224 nan 8.310 nan 0.000 0.505 105 R N 1.430 121.633 120.500 -0.496 0.000 2.548 105 R HA 0.531 4.871 4.340 -0.000 0.000 0.280 105 R C -2.000 173.983 176.300 -0.528 0.000 1.061 105 R CA -0.376 55.559 56.100 -0.275 0.000 0.915 105 R CB 1.140 31.338 30.300 -0.170 0.000 1.210 105 R HN 0.612 nan 8.270 nan 0.000 0.442 106 F N -0.057 119.899 119.950 0.010 0.000 2.613 106 F HA 0.495 5.022 4.527 -0.000 0.000 0.314 106 F C 0.058 175.863 175.800 0.008 0.000 1.075 106 F CA -0.797 57.213 58.000 0.017 0.000 0.945 106 F CB 2.434 41.457 39.000 0.038 0.000 1.310 106 F HN 0.272 nan 8.300 nan 0.000 0.467 107 S N 2.340 118.158 115.700 0.197 0.000 2.720 107 S HA 0.713 5.183 4.470 -0.000 0.000 0.278 107 S C -2.058 172.595 174.600 0.088 0.000 1.172 107 S CA -0.389 57.870 58.200 0.098 0.000 1.019 107 S CB 0.659 63.892 63.200 0.054 0.000 1.049 107 S HN 0.504 nan 8.310 nan 0.000 0.483 108 L N 4.401 125.656 121.223 0.053 0.000 2.334 108 L HA 0.643 4.983 4.340 -0.000 0.000 0.276 108 L C 0.602 177.480 176.870 0.014 0.000 1.014 108 L CA -0.024 54.837 54.840 0.035 0.000 0.815 108 L CB 1.863 43.926 42.059 0.006 0.000 1.268 108 L HN 0.888 nan 8.230 nan 0.000 0.428 109 S N 1.382 117.094 115.700 0.020 0.000 2.589 109 S HA 0.546 5.016 4.470 -0.000 0.000 0.265 109 S C 0.128 174.730 174.600 0.004 0.000 1.342 109 S CA -0.474 57.735 58.200 0.015 0.000 1.005 109 S CB 0.756 63.971 63.200 0.023 0.000 0.909 109 S HN 0.669 nan 8.310 nan 0.000 0.555 110 T N 1.090 115.647 114.554 0.006 0.000 2.909 110 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 110 T C -1.471 173.240 174.700 0.018 0.000 1.073 110 T CA -0.509 61.592 62.100 0.001 0.000 0.999 110 T CB 1.179 70.042 68.868 -0.008 0.000 1.098 110 T HN 0.499 nan 8.240 nan 0.000 0.477 111 L N 4.111 125.352 121.223 0.030 0.000 2.354 111 L HA 0.721 5.061 4.340 -0.000 0.000 0.264 111 L C -2.557 174.345 176.870 0.053 0.000 1.008 111 L CA -2.364 52.503 54.840 0.046 0.000 0.819 111 L CB 2.015 44.113 42.059 0.065 0.000 1.339 111 L HN 0.380 nan 8.230 nan 0.000 0.420 112 P HA 0.297 nan 4.420 nan 0.000 0.282 112 P C -0.349 176.998 177.300 0.078 0.000 1.249 112 P CA -0.320 62.810 63.100 0.051 0.000 0.806 112 P CB 1.054 32.779 31.700 0.041 0.000 0.984 113 A N 3.177 126.030 122.820 0.056 0.000 1.972 113 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 113 A C 2.069 179.720 177.584 0.113 0.000 1.169 113 A CA 2.065 54.143 52.037 0.068 0.000 0.635 113 A CB -1.632 17.379 19.000 0.019 0.000 0.810 113 A HN 0.552 nan 8.150 nan 0.000 0.446 114 A N 0.099 122.966 122.820 0.078 0.000 1.978 114 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 114 A C 1.534 179.166 177.584 0.081 0.000 1.170 114 A CA 1.925 54.004 52.037 0.070 0.000 0.636 114 A CB -0.511 18.516 19.000 0.045 0.000 0.810 114 A HN 0.441 nan 8.150 nan 0.000 0.448 115 D N -1.871 118.583 120.400 0.090 0.000 2.349 115 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 115 D C 0.026 176.371 176.300 0.075 0.000 1.029 115 D CA 0.055 54.095 54.000 0.067 0.000 0.879 115 D CB -0.213 40.621 40.800 0.057 0.000 0.906 115 D HN 0.391 nan 8.370 nan 0.000 0.528 116 F N 1.736 121.691 119.950 0.008 0.000 2.456 116 F HA 0.239 4.766 4.527 0.000 0.000 0.358 116 F C -1.829 173.976 175.800 0.009 0.000 1.095 116 F CA -2.643 55.363 58.000 0.010 0.000 1.216 116 F CB 0.671 39.677 39.000 0.010 0.000 1.125 116 F HN -0.223 nan 8.300 nan 0.000 0.549 117 P HA -0.067 nan 4.420 nan 0.000 0.254 117 P C -0.970 176.272 177.300 -0.096 0.000 1.186 117 P CA 0.285 63.201 63.100 -0.307 0.000 0.868 117 P CB -0.086 31.382 31.700 -0.386 0.000 0.856 118 N N 3.488 122.192 118.700 0.007 0.000 2.416 118 N HA 0.071 4.811 4.740 -0.000 0.000 0.271 118 N C -0.113 175.415 175.510 0.030 0.000 1.245 118 N CA -0.455 52.628 53.050 0.056 0.000 0.940 118 N CB 0.038 38.553 38.487 0.047 0.000 1.175 118 N HN 0.138 nan 8.380 nan 0.000 0.483 119 L N 2.535 123.785 121.223 0.046 0.000 2.476 119 L HA 0.146 4.486 4.340 -0.000 0.000 0.255 119 L C 0.559 177.470 176.870 0.068 0.000 1.218 119 L CA 0.318 55.183 54.840 0.042 0.000 0.819 119 L CB 0.397 42.486 42.059 0.051 0.000 1.119 119 L HN 0.572 nan 8.230 nan 0.000 0.485 120 D N 0.088 120.542 120.400 0.090 0.000 2.302 120 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 120 D C -0.755 175.678 176.300 0.221 0.000 1.094 120 D CA -0.164 53.910 54.000 0.123 0.000 0.897 120 D CB 0.530 41.395 40.800 0.107 0.000 1.200 120 D HN 0.335 nan 8.370 nan 0.000 0.429 121 D N 3.008 123.479 120.400 0.120 0.000 2.302 121 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 121 D C -0.086 176.284 176.300 0.116 0.000 1.094 121 D CA -0.002 54.008 54.000 0.016 0.000 0.897 121 D CB 0.883 41.657 40.800 -0.043 0.000 1.200 121 D HN 0.410 nan 8.370 nan 0.000 0.429 122 W N 0.351 121.640 121.300 -0.019 0.000 3.075 122 W HA 0.351 5.011 4.660 0.000 0.000 0.334 122 W C -1.368 175.142 176.519 -0.016 0.000 1.243 122 W CA -0.886 56.448 57.345 -0.017 0.000 1.170 122 W CB 0.328 29.775 29.460 -0.023 0.000 1.452 122 W HN 0.090 nan 8.180 nan 0.000 0.572 123 Q N 1.600 121.504 119.800 0.172 0.000 2.278 123 Q HA 0.385 4.725 4.340 -0.000 0.000 0.257 123 Q C 0.194 176.274 176.000 0.134 0.000 0.928 123 Q CA -0.556 55.261 55.803 0.024 0.000 0.932 123 Q CB 1.816 30.577 28.738 0.037 0.000 1.221 123 Q HN 0.379 nan 8.270 nan 0.000 0.434 124 S N 1.912 117.596 115.700 -0.027 0.000 2.568 124 S HA 0.012 4.482 4.470 -0.000 0.000 0.282 124 S C 0.198 174.846 174.600 0.080 0.000 1.338 124 S CA 0.136 58.398 58.200 0.103 0.000 1.045 124 S CB 0.566 63.749 63.200 -0.027 0.000 0.873 124 S HN 0.744 nan 8.310 nan 0.000 0.516 125 E N 1.526 121.775 120.200 0.081 0.000 2.441 125 E HA 0.218 4.568 4.350 -0.000 0.000 0.207 125 E C -0.409 176.171 176.600 -0.033 0.000 0.803 125 E CA 0.138 56.544 56.400 0.011 0.000 1.240 125 E CB 1.346 31.032 29.700 -0.024 0.000 1.233 125 E HN 0.508 nan 8.360 nan 0.000 0.590 126 V N 1.037 120.932 119.914 -0.033 0.000 2.841 126 V HA 0.485 4.605 4.120 -0.000 0.000 0.310 126 V C -1.955 174.174 176.094 0.058 0.000 1.090 126 V CA -0.462 61.836 62.300 -0.003 0.000 0.930 126 V CB 2.090 33.862 31.823 -0.085 0.000 1.014 126 V HN 0.054 nan 8.190 nan 0.000 0.425 127 E N 5.111 125.368 120.200 0.094 0.000 2.367 127 E HA 0.791 5.141 4.350 -0.000 0.000 0.273 127 E C -1.752 174.939 176.600 0.152 0.000 0.903 127 E CA -0.458 55.955 56.400 0.022 0.000 0.764 127 E CB 2.816 32.506 29.700 -0.016 0.000 1.252 127 E HN 0.794 nan 8.360 nan 0.000 0.446 128 F N -1.847 118.111 119.950 0.013 0.000 2.799 128 F HA 0.562 5.089 4.527 -0.000 0.000 0.316 128 F C -0.987 174.826 175.800 0.021 0.000 1.155 128 F CA -0.994 57.015 58.000 0.014 0.000 0.916 128 F CB 0.965 39.978 39.000 0.022 0.000 1.294 128 F HN 0.339 nan 8.300 nan 0.000 0.447 129 T N 0.578 115.235 114.554 0.171 0.000 2.916 129 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 129 T C -1.002 173.814 174.700 0.194 0.000 1.064 129 T CA -0.644 61.503 62.100 0.078 0.000 1.011 129 T CB 2.050 70.935 68.868 0.029 0.000 1.152 129 T HN 1.587 nan 8.240 nan 0.000 0.510 130 L N -2.449 118.864 121.223 0.150 0.000 2.710 130 L HA 0.775 5.115 4.340 -0.000 0.000 0.260 130 L C -3.336 173.595 176.870 0.102 0.000 0.993 130 L CA -2.715 52.218 54.840 0.155 0.000 0.877 130 L CB 1.161 43.354 42.059 0.222 0.000 1.461 130 L HN 0.345 nan 8.230 nan 0.000 0.413 131 P HA 0.087 nan 4.420 nan 0.000 0.266 131 P C -0.031 177.309 177.300 0.067 0.000 1.195 131 P CA 0.106 63.243 63.100 0.062 0.000 0.768 131 P CB 0.695 32.425 31.700 0.049 0.000 0.838 132 Q N 2.413 122.247 119.800 0.057 0.000 2.096 132 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 132 Q C 1.960 177.989 176.000 0.048 0.000 0.982 132 Q CA 1.969 57.804 55.803 0.054 0.000 0.850 132 Q CB -0.462 28.303 28.738 0.045 0.000 0.901 132 Q HN 0.577 nan 8.270 nan 0.000 0.422 133 A N -0.253 122.592 122.820 0.041 0.000 2.070 133 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 133 A C 2.014 179.621 177.584 0.038 0.000 1.159 133 A CA 1.749 53.807 52.037 0.035 0.000 0.656 133 A CB -0.430 18.587 19.000 0.029 0.000 0.800 133 A HN 0.338 nan 8.150 nan 0.000 0.453 134 T N -0.944 113.639 114.554 0.049 0.000 2.937 134 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 134 T C 1.890 176.626 174.700 0.060 0.000 1.051 134 T CA 1.454 63.583 62.100 0.048 0.000 1.141 134 T CB -0.168 68.733 68.868 0.054 0.000 0.879 134 T HN 0.423 nan 8.240 nan 0.000 0.459 135 M N 1.963 121.614 119.600 0.085 0.000 2.067 135 M HA 0.033 4.513 4.480 -0.000 0.000 0.260 135 M C 2.056 178.402 176.300 0.076 0.000 1.069 135 M CA 1.693 57.060 55.300 0.112 0.000 1.117 135 M CB -0.452 32.227 32.600 0.131 0.000 1.334 135 M HN -0.001 nan 8.290 nan 0.000 0.407 136 K N -0.665 119.766 120.400 0.052 0.000 2.063 136 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 136 K C 2.183 178.801 176.600 0.029 0.000 1.048 136 K CA 2.020 58.328 56.287 0.034 0.000 0.928 136 K CB -0.251 32.263 32.500 0.022 0.000 0.713 136 K HN 0.359 nan 8.250 nan 0.000 0.442 137 R N 0.550 121.066 120.500 0.027 0.000 2.094 137 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 137 R C 2.084 178.388 176.300 0.006 0.000 1.137 137 R CA 1.736 57.848 56.100 0.021 0.000 0.943 137 R CB -0.782 29.528 30.300 0.017 0.000 0.850 137 R HN 0.185 nan 8.270 nan 0.000 0.433 138 L N 0.536 121.755 121.223 -0.007 0.000 2.042 138 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 138 L C 2.227 179.044 176.870 -0.088 0.000 1.076 138 L CA 1.710 56.514 54.840 -0.059 0.000 0.749 138 L CB -0.483 41.551 42.059 -0.042 0.000 0.893 138 L HN 0.368 nan 8.230 nan 0.000 0.432 139 I N -1.402 119.145 120.570 -0.038 0.000 2.277 139 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 139 I C 2.268 178.390 176.117 0.008 0.000 1.094 139 I CA 0.801 62.083 61.300 -0.030 0.000 1.393 139 I CB -0.350 37.668 38.000 0.031 0.000 1.078 139 I HN 0.276 nan 8.210 nan 0.000 0.417 140 E N 1.360 121.582 120.200 0.036 0.000 2.110 140 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 140 E C 2.253 178.939 176.600 0.144 0.000 0.988 140 E CA 1.342 57.786 56.400 0.075 0.000 0.804 140 E CB -0.191 29.542 29.700 0.055 0.000 0.745 140 E HN 0.487 nan 8.360 nan 0.000 0.458 141 A N 0.327 123.221 122.820 0.123 0.000 2.125 141 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 141 A C 2.055 179.795 177.584 0.261 0.000 1.156 141 A CA 1.513 53.676 52.037 0.210 0.000 0.671 141 A CB -0.034 19.027 19.000 0.102 0.000 0.794 141 A HN 0.147 nan 8.150 nan 0.000 0.459 142 T N -1.711 112.891 114.554 0.080 0.000 3.010 142 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 142 T C 1.789 176.375 174.700 -0.190 0.000 0.939 142 T CA 0.608 62.638 62.100 -0.117 0.000 0.910 142 T CB 0.143 68.900 68.868 -0.185 0.000 1.226 142 T HN 0.697 nan 8.240 nan 0.000 0.508 143 Q N 1.474 121.256 119.800 -0.030 0.000 2.291 143 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 143 Q C 1.662 177.644 176.000 -0.030 0.000 0.970 143 Q CA 1.615 57.394 55.803 -0.039 0.000 0.876 143 Q CB -1.211 27.539 28.738 0.020 0.000 0.935 143 Q HN 0.677 nan 8.270 nan 0.000 0.455 144 F N -0.637 119.315 119.950 0.003 0.000 2.604 144 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 144 F C 1.149 176.958 175.800 0.016 0.000 1.131 144 F CA 0.436 58.444 58.000 0.014 0.000 1.457 144 F CB -0.435 38.577 39.000 0.021 0.000 1.095 144 F HN -0.012 nan 8.300 nan 0.000 0.574 145 S N 0.633 115.925 115.700 -0.679 0.000 2.575 145 S HA 0.228 4.698 4.470 -0.000 0.000 0.215 145 S C 0.736 175.211 174.600 -0.207 0.000 0.966 145 S CA -0.222 57.719 58.200 -0.432 0.000 0.911 145 S CB -0.450 62.444 63.200 -0.511 0.000 0.780 145 S HN 0.279 nan 8.310 nan 0.000 0.514 146 M N 1.866 121.370 119.600 -0.160 0.000 2.243 146 M HA 0.375 4.855 4.480 -0.000 0.000 0.341 146 M C 0.637 176.875 176.300 -0.104 0.000 1.130 146 M CA -0.352 54.885 55.300 -0.105 0.000 1.162 146 M CB 0.191 32.731 32.600 -0.099 0.000 1.497 146 M HN 0.143 nan 8.290 nan 0.000 0.456 147 A N 1.735 124.511 122.820 -0.073 0.000 2.366 147 A HA 0.145 4.465 4.320 -0.000 0.000 0.250 147 A C 0.560 178.123 177.584 -0.035 0.000 1.099 147 A CA -0.061 51.965 52.037 -0.017 0.000 0.794 147 A CB 0.144 19.112 19.000 -0.054 0.000 1.056 147 A HN 0.999 nan 8.150 nan 0.000 0.499 148 H N -0.836 118.243 119.070 0.015 0.000 2.373 148 H HA 0.187 4.743 4.556 0.000 0.000 0.290 148 H C -0.040 175.300 175.328 0.020 0.000 0.989 148 H CA 0.459 56.522 56.048 0.026 0.000 1.250 148 H CB 0.664 30.448 29.762 0.035 0.000 1.477 148 H HN 0.654 nan 8.280 nan 0.000 0.551 149 Q N 1.658 121.548 119.800 0.150 0.000 2.805 149 Q HA 0.133 4.473 4.340 -0.000 0.000 0.360 149 Q C -1.141 174.889 176.000 0.049 0.000 0.832 149 Q CA -0.095 55.759 55.803 0.085 0.000 1.020 149 Q CB 1.765 30.550 28.738 0.078 0.000 1.444 149 Q HN 0.301 nan 8.270 nan 0.000 0.391 150 D N 0.235 120.646 120.400 0.018 0.000 2.225 150 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 150 D C 1.017 177.296 176.300 -0.034 0.000 1.052 150 D CA -0.292 53.693 54.000 -0.025 0.000 0.909 150 D CB 2.472 43.217 40.800 -0.091 0.000 1.186 150 D HN -0.004 nan 8.370 nan 0.000 0.431 151 V N 3.370 123.265 119.914 -0.031 0.000 2.759 151 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 151 V C 1.019 177.106 176.094 -0.012 0.000 1.080 151 V CA 1.378 63.679 62.300 0.001 0.000 1.101 151 V CB -0.272 31.553 31.823 0.003 0.000 0.698 151 V HN 0.394 nan 8.190 nan 0.000 0.477 152 R N 0.298 120.677 120.500 -0.201 0.000 2.870 152 R HA 0.145 4.485 4.340 -0.000 0.000 0.254 152 R C 1.139 176.986 176.300 -0.755 0.000 1.392 152 R CA -0.244 55.511 56.100 -0.575 0.000 1.322 152 R CB -0.287 29.586 30.300 -0.713 0.000 1.205 152 R HN 0.629 nan 8.270 nan 0.000 0.597 153 Y N 0.069 120.165 120.300 -0.340 0.000 2.425 153 Y HA -0.319 4.231 4.550 -0.000 0.000 0.285 153 Y C 0.982 176.819 175.900 -0.106 0.000 1.170 153 Y CA 0.784 58.790 58.100 -0.158 0.000 1.304 153 Y CB -0.705 37.740 38.460 -0.025 0.000 0.972 153 Y HN 0.529 nan 8.280 nan 0.000 0.558 154 Y N -1.561 118.420 120.300 -0.530 0.000 2.466 154 Y HA 0.366 4.916 4.550 0.000 0.000 0.272 154 Y C 1.390 177.236 175.900 -0.090 0.000 1.169 154 Y CA -0.517 57.404 58.100 -0.298 0.000 1.285 154 Y CB -0.709 37.498 38.460 -0.423 0.000 1.078 154 Y HN 0.178 nan 8.280 nan 0.000 0.523 155 L N 0.426 121.441 121.223 -0.347 0.000 2.463 155 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 155 L C 0.259 177.094 176.870 -0.057 0.000 1.088 155 L CA 0.272 54.977 54.840 -0.224 0.000 0.849 155 L CB -0.277 41.554 42.059 -0.379 0.000 1.012 155 L HN 0.242 nan 8.230 nan 0.000 0.468 156 N N 1.202 119.870 118.700 -0.052 0.000 3.115 156 N HA 0.212 4.952 4.740 -0.000 0.000 0.305 156 N C 0.280 175.814 175.510 0.040 0.000 1.305 156 N CA -0.094 52.950 53.050 -0.010 0.000 1.154 156 N CB 0.140 38.633 38.487 0.011 0.000 1.454 156 N HN 0.290 nan 8.380 nan 0.000 0.551 157 G N 0.098 108.945 108.800 0.079 0.000 2.441 157 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 157 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 157 G C -1.869 173.110 174.900 0.133 0.000 1.393 157 G CA -0.817 44.352 45.100 0.116 0.000 0.796 157 G HN 0.155 nan 8.290 nan 0.000 0.494 158 M N 0.733 120.383 119.600 0.084 0.000 2.327 158 M HA 0.707 5.187 4.480 -0.000 0.000 0.298 158 M C -1.445 174.766 176.300 -0.149 0.000 1.065 158 M CA -0.980 54.285 55.300 -0.057 0.000 0.916 158 M CB 2.025 34.581 32.600 -0.072 0.000 1.630 158 M HN 0.633 nan 8.290 nan 0.000 0.442 159 L N 4.834 125.743 121.223 -0.522 0.000 2.305 159 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 159 L C -1.863 174.840 176.870 -0.278 0.000 1.085 159 L CA 0.389 54.918 54.840 -0.518 0.000 0.813 159 L CB 0.491 41.894 42.059 -1.094 0.000 1.157 159 L HN 0.613 nan 8.230 nan 0.000 0.436 160 F N 3.928 123.769 119.950 -0.182 0.000 2.427 160 F HA 0.496 5.023 4.527 0.000 0.000 0.346 160 F C 0.174 175.925 175.800 -0.081 0.000 1.120 160 F CA -0.453 57.491 58.000 -0.094 0.000 1.033 160 F CB 1.436 40.436 39.000 0.001 0.000 1.126 160 F HN 0.506 nan 8.300 nan 0.000 0.462 161 E N 1.710 121.932 120.200 0.037 0.000 2.234 161 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 161 E C -1.331 175.270 176.600 0.003 0.000 0.877 161 E CA -0.511 55.896 56.400 0.012 0.000 0.758 161 E CB 1.712 31.395 29.700 -0.028 0.000 1.170 161 E HN 0.516 nan 8.360 nan 0.000 0.415 162 T N 3.938 118.503 114.554 0.018 0.000 2.771 162 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 162 T C -1.137 173.555 174.700 -0.013 0.000 0.982 162 T CA -0.382 61.694 62.100 -0.039 0.000 0.978 162 T CB 0.882 69.749 68.868 -0.002 0.000 0.930 162 T HN 0.414 nan 8.240 nan 0.000 0.447 163 E N 2.491 122.669 120.200 -0.037 0.000 2.313 163 E HA 0.460 4.810 4.350 -0.000 0.000 0.280 163 E C 0.408 176.990 176.600 -0.030 0.000 0.898 163 E CA -0.187 56.203 56.400 -0.015 0.000 0.803 163 E CB 1.674 31.375 29.700 0.002 0.000 1.286 163 E HN 0.915 nan 8.360 nan 0.000 0.401 164 G N 3.894 112.679 108.800 -0.025 0.000 2.543 164 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 164 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 164 G C 0.417 175.290 174.900 -0.045 0.000 1.153 164 G CA 0.528 45.612 45.100 -0.026 0.000 0.968 164 G HN 0.607 nan 8.290 nan 0.000 0.544 165 E N 1.497 121.669 120.200 -0.047 0.000 2.548 165 E HA 0.209 4.559 4.350 -0.000 0.000 0.206 165 E C 0.184 176.736 176.600 -0.079 0.000 1.005 165 E CA -0.062 56.303 56.400 -0.059 0.000 0.951 165 E CB 0.861 30.540 29.700 -0.034 0.000 1.035 165 E HN 0.606 nan 8.360 nan 0.000 0.470 166 E N 1.420 121.571 120.200 -0.083 0.000 2.204 166 E HA 0.390 4.740 4.350 -0.000 0.000 0.276 166 E C -0.823 175.697 176.600 -0.134 0.000 0.974 166 E CA -0.453 55.894 56.400 -0.089 0.000 0.815 166 E CB 2.260 31.922 29.700 -0.062 0.000 1.119 166 E HN 0.011 nan 8.360 nan 0.000 0.393 167 L N 2.961 124.102 121.223 -0.137 0.000 2.329 167 L HA 0.538 4.878 4.340 -0.000 0.000 0.279 167 L C -0.638 176.168 176.870 -0.106 0.000 1.014 167 L CA -0.608 54.150 54.840 -0.137 0.000 0.814 167 L CB 1.545 43.527 42.059 -0.129 0.000 1.257 167 L HN 0.511 nan 8.230 nan 0.000 0.424 168 R N 1.873 122.300 120.500 -0.122 0.000 2.744 168 R HA 0.664 5.004 4.340 -0.000 0.000 0.279 168 R C -1.250 174.875 176.300 -0.290 0.000 0.977 168 R CA -0.351 55.628 56.100 -0.202 0.000 0.906 168 R CB 2.146 32.322 30.300 -0.206 0.000 1.197 168 R HN 0.706 nan 8.270 nan 0.000 0.463 169 T N -0.104 114.216 114.554 -0.390 0.000 2.893 169 T HA 0.621 4.971 4.350 -0.000 0.000 0.291 169 T C -0.825 173.609 174.700 -0.444 0.000 1.028 169 T CA -0.765 61.014 62.100 -0.536 0.000 0.995 169 T CB 1.748 70.216 68.868 -0.665 0.000 1.051 169 T HN 0.493 nan 8.240 nan 0.000 0.470 170 V N -0.299 119.362 119.914 -0.421 0.000 2.888 170 V HA 0.948 5.068 4.120 -0.000 0.000 0.309 170 V C -1.349 174.636 176.094 -0.182 0.000 1.114 170 V CA -0.645 61.477 62.300 -0.297 0.000 0.940 170 V CB 1.364 33.051 31.823 -0.228 0.000 1.021 170 V HN 1.622 nan 8.190 nan 0.000 0.426 171 A N 3.466 126.232 122.820 -0.090 0.000 2.449 171 A HA 0.968 5.288 4.320 -0.000 0.000 0.302 171 A C -0.403 177.181 177.584 -0.001 0.000 1.048 171 A CA -0.129 51.917 52.037 0.015 0.000 0.708 171 A CB 2.165 21.085 19.000 -0.134 0.000 1.274 171 A HN 1.721 nan 8.150 nan 0.000 0.410 172 T N -0.231 114.327 114.554 0.006 0.000 2.886 172 T HA 0.484 4.834 4.350 -0.000 0.000 0.330 172 T C -1.414 173.188 174.700 -0.162 0.000 1.488 172 T CA 0.212 62.245 62.100 -0.113 0.000 1.054 172 T CB 1.372 70.172 68.868 -0.114 0.000 1.348 172 T HN 0.812 nan 8.240 nan 0.000 0.489 173 D N 0.467 120.758 120.400 -0.181 0.000 2.469 173 D HA 0.387 5.027 4.640 -0.000 0.000 0.215 173 D C 1.405 177.522 176.300 -0.306 0.000 1.154 173 D CA 0.602 54.494 54.000 -0.180 0.000 0.832 173 D CB 0.219 40.981 40.800 -0.064 0.000 1.008 173 D HN 1.125 nan 8.370 nan 0.000 0.506 174 G N 0.154 108.751 108.800 -0.338 0.000 2.195 174 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 174 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 174 G C 0.827 175.428 174.900 -0.499 0.000 0.990 174 G CA 0.240 45.084 45.100 -0.428 0.000 0.639 174 G HN 0.433 nan 8.290 nan 0.000 0.514 175 H N -0.254 118.744 119.070 -0.120 0.000 3.091 175 H HA 0.241 4.797 4.556 0.000 0.000 0.249 175 H C 1.447 176.649 175.328 -0.211 0.000 0.985 175 H CA 1.262 57.234 56.048 -0.125 0.000 1.177 175 H CB 0.851 30.528 29.762 -0.142 0.000 1.456 175 H HN 0.739 nan 8.280 nan 0.000 0.467 176 R N 0.458 120.844 120.500 -0.190 0.000 2.710 176 R HA 0.505 4.845 4.340 -0.000 0.000 0.270 176 R C -1.812 174.405 176.300 -0.139 0.000 1.021 176 R CA -0.797 55.196 56.100 -0.178 0.000 0.889 176 R CB 1.821 31.907 30.300 -0.355 0.000 1.243 176 R HN 0.092 nan 8.270 nan 0.000 0.464 177 L N 0.668 121.843 121.223 -0.080 0.000 2.409 177 L HA 0.865 5.205 4.340 -0.000 0.000 0.262 177 L C -1.492 175.323 176.870 -0.092 0.000 0.992 177 L CA -0.512 54.275 54.840 -0.088 0.000 0.817 177 L CB 2.356 44.391 42.059 -0.039 0.000 1.350 177 L HN 1.010 nan 8.230 nan 0.000 0.411 178 A N 3.820 126.531 122.820 -0.182 0.000 2.355 178 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 178 A C -1.491 175.873 177.584 -0.366 0.000 1.094 178 A CA -0.531 51.324 52.037 -0.304 0.000 0.764 178 A CB 1.722 20.558 19.000 -0.275 0.000 1.230 178 A HN 0.503 nan 8.150 nan 0.000 0.448 179 V N 0.434 120.051 119.914 -0.495 0.000 2.656 179 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 179 V C -0.382 175.435 176.094 -0.462 0.000 1.051 179 V CA -0.725 61.276 62.300 -0.499 0.000 0.893 179 V CB 1.168 32.633 31.823 -0.597 0.000 0.999 179 V HN 1.111 nan 8.190 nan 0.000 0.426 180 C N 3.242 122.314 119.300 -0.381 0.000 2.609 180 C HA 0.840 5.300 4.460 -0.000 0.000 0.313 180 C C -0.108 174.735 174.990 -0.245 0.000 1.175 180 C CA 0.001 58.853 59.018 -0.277 0.000 1.434 180 C CB 1.422 29.042 27.740 -0.199 0.000 2.005 180 C HN 0.996 nan 8.230 nan 0.000 0.471 181 S N 5.591 121.180 115.700 -0.184 0.000 2.536 181 S HA 0.902 5.372 4.470 -0.000 0.000 0.287 181 S C -1.085 173.460 174.600 -0.093 0.000 1.101 181 S CA -0.503 57.609 58.200 -0.147 0.000 0.950 181 S CB 1.006 64.122 63.200 -0.139 0.000 1.056 181 S HN 0.774 nan 8.310 nan 0.000 0.481 182 M N 4.919 124.475 119.600 -0.074 0.000 2.378 182 M HA 0.407 4.887 4.480 -0.000 0.000 0.289 182 M C -2.854 173.420 176.300 -0.043 0.000 1.136 182 M CA -2.199 53.074 55.300 -0.046 0.000 0.917 182 M CB 2.031 34.614 32.600 -0.028 0.000 1.669 182 M HN 0.384 nan 8.290 nan 0.000 0.461 183 P HA 0.183 nan 4.420 nan 0.000 0.271 183 P C 0.083 177.373 177.300 -0.018 0.000 1.226 183 P CA -0.005 63.078 63.100 -0.028 0.000 0.765 183 P CB 1.191 32.880 31.700 -0.018 0.000 0.835 184 I N 2.380 122.931 120.570 -0.031 0.000 4.070 184 I HA 0.217 4.387 4.170 -0.000 0.000 0.328 184 I C 1.634 177.754 176.117 0.004 0.000 1.298 184 I CA 0.530 61.824 61.300 -0.011 0.000 1.173 184 I CB -0.423 37.531 38.000 -0.076 0.000 1.051 184 I HN 0.669 nan 8.210 nan 0.000 0.409 185 G N 1.432 110.227 108.800 -0.008 0.000 2.246 185 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 185 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 185 G C 0.111 175.016 174.900 0.009 0.000 1.055 185 G CA 0.142 45.243 45.100 0.002 0.000 0.851 185 G HN 0.438 nan 8.290 nan 0.000 0.500 186 Q N -0.732 119.068 119.800 -0.001 0.000 2.353 186 Q HA 0.526 4.866 4.340 -0.000 0.000 0.275 186 Q C -0.563 175.430 176.000 -0.012 0.000 1.029 186 Q CA -0.646 55.162 55.803 0.009 0.000 0.848 186 Q CB 1.886 30.648 28.738 0.040 0.000 1.390 186 Q HN 0.241 nan 8.270 nan 0.000 0.401 187 S N 2.550 118.248 115.700 -0.005 0.000 2.499 187 S HA 0.415 4.885 4.470 -0.000 0.000 0.275 187 S C -0.513 174.081 174.600 -0.009 0.000 1.257 187 S CA -0.536 57.657 58.200 -0.012 0.000 1.050 187 S CB 0.263 63.461 63.200 -0.003 0.000 0.937 187 S HN 0.267 nan 8.310 nan 0.000 0.490 188 L N 3.539 124.745 121.223 -0.028 0.000 2.322 188 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 188 L C -1.840 175.027 176.870 -0.005 0.000 1.012 188 L CA -2.531 52.295 54.840 -0.024 0.000 0.815 188 L CB -0.530 41.476 42.059 -0.089 0.000 1.295 188 L HN 0.332 nan 8.230 nan 0.000 0.438 189 P HA 0.042 nan 4.420 nan 0.000 0.277 189 P C -0.711 176.615 177.300 0.043 0.000 1.269 189 P CA -0.036 63.081 63.100 0.027 0.000 0.840 189 P CB 0.363 32.078 31.700 0.026 0.000 1.156 190 S N -1.008 114.733 115.700 0.069 0.000 2.530 190 S HA 0.489 4.959 4.470 -0.000 0.000 0.322 190 S C -0.801 173.885 174.600 0.143 0.000 1.085 190 S CA -0.175 58.068 58.200 0.072 0.000 1.096 190 S CB 0.142 63.366 63.200 0.040 0.000 0.988 190 S HN 0.494 nan 8.310 nan 0.000 0.466 191 H N 0.570 119.646 119.070 0.010 0.000 3.046 191 H HA 0.642 5.198 4.556 0.000 0.000 0.363 191 H C -1.226 174.114 175.328 0.020 0.000 1.203 191 H CA -0.177 55.883 56.048 0.020 0.000 1.169 191 H CB 1.534 31.319 29.762 0.038 0.000 1.851 191 H HN 0.545 nan 8.280 nan 0.000 0.546 192 S N 1.905 117.441 115.700 -0.274 0.000 2.549 192 S HA 0.714 5.184 4.470 -0.000 0.000 0.280 192 S C -1.497 172.970 174.600 -0.222 0.000 1.109 192 S CA -0.665 57.442 58.200 -0.154 0.000 0.905 192 S CB 1.990 65.111 63.200 -0.130 0.000 1.081 192 S HN 0.422 nan 8.310 nan 0.000 0.477 193 V N 2.844 122.713 119.914 -0.075 0.000 2.969 193 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 193 V C -1.625 174.465 176.094 -0.007 0.000 1.192 193 V CA -0.620 61.656 62.300 -0.040 0.000 0.962 193 V CB 1.976 33.819 31.823 0.035 0.000 1.045 193 V HN 0.858 nan 8.190 nan 0.000 0.428 194 I N 5.844 126.413 120.570 -0.002 0.000 2.307 194 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 194 I C -0.111 176.048 176.117 0.070 0.000 1.021 194 I CA -0.664 60.653 61.300 0.029 0.000 1.224 194 I CB 1.657 39.710 38.000 0.089 0.000 1.376 194 I HN 0.447 nan 8.210 nan 0.000 0.470 195 V N 7.327 127.314 119.914 0.121 0.000 2.539 195 V HA 0.606 4.726 4.120 -0.000 0.000 0.292 195 V C -2.412 173.754 176.094 0.119 0.000 1.045 195 V CA -2.176 60.173 62.300 0.082 0.000 0.945 195 V CB 1.331 33.160 31.823 0.010 0.000 0.993 195 V HN 0.449 nan 8.190 nan 0.000 0.464 196 P HA 0.143 nan 4.420 nan 0.000 0.268 196 P C 0.574 177.928 177.300 0.091 0.000 1.208 196 P CA 0.033 63.189 63.100 0.093 0.000 0.777 196 P CB 0.410 32.156 31.700 0.077 0.000 0.875 197 R N 3.033 123.571 120.500 0.063 0.000 2.113 197 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 197 R C 1.712 178.038 176.300 0.043 0.000 1.142 197 R CA 1.873 57.992 56.100 0.031 0.000 0.953 197 R CB -0.320 29.973 30.300 -0.012 0.000 0.860 197 R HN 0.339 nan 8.270 nan 0.000 0.438 198 K N -0.726 119.708 120.400 0.056 0.000 2.063 198 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 198 K C 2.075 178.734 176.600 0.098 0.000 1.048 198 K CA 1.518 57.844 56.287 0.065 0.000 0.928 198 K CB -0.362 32.181 32.500 0.070 0.000 0.713 198 K HN 0.487 nan 8.250 nan 0.000 0.442 199 G N 1.026 109.920 108.800 0.157 0.000 2.408 199 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 199 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 199 G C 1.510 176.512 174.900 0.171 0.000 1.150 199 G CA 0.868 46.157 45.100 0.316 0.000 0.776 199 G HN 0.282 nan 8.290 nan 0.000 0.542 200 V N 0.421 120.406 119.914 0.118 0.000 2.591 200 V HA -0.021 4.099 4.120 -0.000 0.000 0.249 200 V C 2.498 178.594 176.094 0.003 0.000 1.053 200 V CA 0.888 63.244 62.300 0.094 0.000 1.068 200 V CB -0.328 31.587 31.823 0.153 0.000 0.689 200 V HN 0.178 nan 8.190 nan 0.000 0.462 201 I N 0.935 121.501 120.570 -0.008 0.000 2.163 201 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 201 I C 2.593 178.644 176.117 -0.109 0.000 1.085 201 I CA 2.109 63.387 61.300 -0.037 0.000 1.347 201 I CB -1.456 36.538 38.000 -0.011 0.000 1.044 201 I HN 0.445 nan 8.210 nan 0.000 0.408 202 E N 0.780 120.877 120.200 -0.173 0.000 2.106 202 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 202 E C 2.309 178.573 176.600 -0.560 0.000 0.984 202 E CA 0.732 56.927 56.400 -0.342 0.000 0.806 202 E CB -0.283 29.207 29.700 -0.350 0.000 0.750 202 E HN 0.398 nan 8.360 nan 0.000 0.458 203 L N -0.139 120.711 121.223 -0.621 0.000 2.056 203 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 203 L C 2.431 179.159 176.870 -0.237 0.000 1.078 203 L CA 1.425 55.960 54.840 -0.507 0.000 0.749 203 L CB -0.221 41.688 42.059 -0.250 0.000 0.901 203 L HN 0.340 nan 8.230 nan 0.000 0.433 204 M N -0.629 118.886 119.600 -0.141 0.000 2.117 204 M HA -0.297 4.183 4.480 -0.000 0.000 0.262 204 M C 2.346 178.582 176.300 -0.106 0.000 1.065 204 M CA 1.696 56.950 55.300 -0.077 0.000 1.114 204 M CB -0.139 32.438 32.600 -0.038 0.000 1.361 204 M HN 0.112 nan 8.290 nan 0.000 0.408 205 R N 0.537 120.950 120.500 -0.145 0.000 2.105 205 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 205 R C 2.215 178.398 176.300 -0.195 0.000 1.135 205 R CA 2.213 58.220 56.100 -0.154 0.000 0.967 205 R CB -0.341 29.857 30.300 -0.170 0.000 0.861 205 R HN 0.654 nan 8.270 nan 0.000 0.442 206 M N -1.173 118.279 119.600 -0.247 0.000 2.556 206 M HA 0.123 4.603 4.480 -0.000 0.000 0.245 206 M C -0.359 175.835 176.300 -0.177 0.000 1.128 206 M CA 0.556 55.682 55.300 -0.290 0.000 1.069 206 M CB 0.558 32.953 32.600 -0.341 0.000 1.469 206 M HN -0.091 nan 8.290 nan 0.000 0.494 207 L N 4.393 125.548 121.223 -0.115 0.000 2.399 207 L HA 0.154 4.494 4.340 -0.000 0.000 0.257 207 L C -0.020 176.828 176.870 -0.036 0.000 1.236 207 L CA -0.146 54.663 54.840 -0.051 0.000 1.144 207 L CB -0.346 41.699 42.059 -0.024 0.000 1.379 207 L HN 0.341 nan 8.230 nan 0.000 0.414 208 D N 1.097 121.475 120.400 -0.036 0.000 2.598 208 D HA -0.051 4.589 4.640 -0.000 0.000 0.231 208 D C 1.080 177.385 176.300 0.008 0.000 1.127 208 D CA -0.093 53.897 54.000 -0.016 0.000 1.126 208 D CB 0.113 40.908 40.800 -0.007 0.000 1.124 208 D HN 0.519 nan 8.370 nan 0.000 0.485 209 G N 2.121 110.925 108.800 0.006 0.000 2.306 209 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.238 209 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.238 209 G C 0.815 175.728 174.900 0.022 0.000 0.692 209 G CA 0.243 45.352 45.100 0.015 0.000 1.064 209 G HN 0.641 nan 8.290 nan 0.000 0.519 210 G N -0.152 108.664 108.800 0.028 0.000 2.510 210 G HA2 0.399 4.359 3.960 -0.000 0.000 0.280 210 G HA3 0.399 4.359 3.960 -0.000 0.000 0.280 210 G C 0.789 175.707 174.900 0.030 0.000 1.386 210 G CA 0.331 45.448 45.100 0.029 0.000 1.047 210 G HN 0.311 nan 8.290 nan 0.000 0.527 211 D N -0.901 119.516 120.400 0.028 0.000 2.123 211 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 211 D C 1.063 177.381 176.300 0.030 0.000 0.976 211 D CA 0.352 54.368 54.000 0.027 0.000 0.831 211 D CB -0.548 40.265 40.800 0.022 0.000 0.974 211 D HN 0.366 nan 8.370 nan 0.000 0.469 212 N N 1.763 120.483 118.700 0.033 0.000 2.138 212 N HA -0.027 4.713 4.740 -0.000 0.000 0.271 212 N C -2.287 173.248 175.510 0.041 0.000 1.272 212 N CA -0.588 52.483 53.050 0.036 0.000 0.819 212 N CB 0.550 39.064 38.487 0.045 0.000 1.052 212 N HN 0.046 nan 8.380 nan 0.000 0.479 213 P HA 0.025 nan 4.420 nan 0.000 0.269 213 P C -1.050 176.280 177.300 0.049 0.000 1.215 213 P CA -0.229 62.895 63.100 0.040 0.000 0.780 213 P CB 0.747 32.463 31.700 0.027 0.000 0.898 214 L N 1.986 123.241 121.223 0.052 0.000 2.365 214 L HA 0.649 4.989 4.340 -0.000 0.000 0.273 214 L C -0.351 176.533 176.870 0.022 0.000 1.000 214 L CA -0.943 53.932 54.840 0.058 0.000 0.819 214 L CB 1.783 43.881 42.059 0.066 0.000 1.284 214 L HN 0.309 nan 8.230 nan 0.000 0.418 215 R N 3.965 124.478 120.500 0.021 0.000 2.445 215 R HA 0.804 5.144 4.340 -0.000 0.000 0.308 215 R C -1.733 174.522 176.300 -0.076 0.000 0.961 215 R CA -0.526 55.536 56.100 -0.063 0.000 0.862 215 R CB 1.775 32.007 30.300 -0.114 0.000 1.144 215 R HN 0.674 nan 8.270 nan 0.000 0.447 216 V N 3.359 123.073 119.914 -0.334 0.000 2.735 216 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 216 V C -1.472 174.420 176.094 -0.336 0.000 1.061 216 V CA -0.467 61.640 62.300 -0.322 0.000 0.913 216 V CB 2.121 33.678 31.823 -0.444 0.000 1.005 216 V HN 0.936 nan 8.190 nan 0.000 0.428 217 Q N 5.995 125.755 119.800 -0.066 0.000 2.327 217 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 217 Q C -1.075 175.014 176.000 0.148 0.000 1.022 217 Q CA -0.458 55.383 55.803 0.063 0.000 0.773 217 Q CB 2.519 31.368 28.738 0.184 0.000 1.251 217 Q HN 0.792 nan 8.270 nan 0.000 0.457 218 I N 1.119 121.746 120.570 0.096 0.000 2.437 218 I HA 0.591 4.761 4.170 -0.000 0.000 0.298 218 I C 0.610 176.804 176.117 0.127 0.000 0.984 218 I CA -0.616 60.715 61.300 0.052 0.000 1.214 218 I CB 1.632 39.663 38.000 0.051 0.000 1.365 218 I HN 0.652 nan 8.210 nan 0.000 0.469 219 G N 1.935 110.732 108.800 -0.006 0.000 3.119 219 G HA2 0.359 4.319 3.960 -0.000 0.000 0.206 219 G HA3 0.359 4.319 3.960 -0.000 0.000 0.206 219 G C 0.541 175.452 174.900 0.018 0.000 1.313 219 G CA -0.075 45.089 45.100 0.107 0.000 1.010 219 G HN 0.587 nan 8.290 nan 0.000 0.578 220 S N -1.239 114.479 115.700 0.030 0.000 2.458 220 S HA 0.017 4.487 4.470 -0.000 0.000 0.223 220 S C 1.055 175.630 174.600 -0.042 0.000 1.019 220 S CA 0.848 59.070 58.200 0.036 0.000 0.937 220 S CB 0.037 63.271 63.200 0.057 0.000 0.788 220 S HN 0.514 nan 8.310 nan 0.000 0.511 221 N N 0.687 119.299 118.700 -0.147 0.000 2.184 221 N HA 0.328 5.068 4.740 -0.000 0.000 0.234 221 N C -1.207 174.087 175.510 -0.360 0.000 1.282 221 N CA -0.271 52.667 53.050 -0.187 0.000 0.877 221 N CB 0.613 39.022 38.487 -0.129 0.000 1.184 221 N HN 0.257 nan 8.380 nan 0.000 0.510 222 N N 0.261 118.593 118.700 -0.613 0.000 2.610 222 N HA 0.542 5.282 4.740 -0.000 0.000 0.264 222 N C -1.857 173.180 175.510 -0.790 0.000 1.348 222 N CA -0.661 51.871 53.050 -0.863 0.000 0.819 222 N CB 2.316 39.850 38.487 -1.587 0.000 1.521 222 N HN -0.060 nan 8.380 nan 0.000 0.497 223 I N -0.221 120.000 120.570 -0.582 0.000 2.686 223 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 223 I C -1.400 174.575 176.117 -0.238 0.000 1.114 223 I CA -0.733 60.367 61.300 -0.333 0.000 1.038 223 I CB 1.814 39.658 38.000 -0.260 0.000 1.238 223 I HN 0.543 nan 8.210 nan 0.000 0.420 224 R N 5.826 126.322 120.500 -0.006 0.000 2.744 224 R HA 0.884 5.224 4.340 -0.000 0.000 0.279 224 R C -2.051 174.273 176.300 0.040 0.000 0.977 224 R CA -0.570 55.556 56.100 0.043 0.000 0.906 224 R CB 2.124 32.597 30.300 0.289 0.000 1.197 224 R HN 0.681 nan 8.270 nan 0.000 0.463 225 A N 3.752 126.594 122.820 0.036 0.000 2.359 225 A HA 0.458 4.778 4.320 -0.000 0.000 0.303 225 A C -1.501 176.102 177.584 0.032 0.000 1.066 225 A CA -0.710 51.380 52.037 0.088 0.000 0.730 225 A CB 1.041 20.129 19.000 0.146 0.000 1.211 225 A HN 0.853 nan 8.150 nan 0.000 0.439 226 H N 1.676 120.777 119.070 0.052 0.000 2.511 226 H HA 0.555 5.111 4.556 0.000 0.000 0.328 226 H C -1.177 174.186 175.328 0.058 0.000 1.044 226 H CA -0.552 55.530 56.048 0.056 0.000 1.212 226 H CB 1.794 31.563 29.762 0.012 0.000 1.428 226 H HN 0.378 nan 8.280 nan 0.000 0.483 227 V N 2.314 122.342 119.914 0.191 0.000 2.623 227 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 227 V C 0.846 177.044 176.094 0.173 0.000 1.054 227 V CA -0.186 62.211 62.300 0.162 0.000 0.882 227 V CB 1.329 33.250 31.823 0.163 0.000 1.002 227 V HN 1.174 nan 8.190 nan 0.000 0.424 228 G N 3.947 112.805 108.800 0.097 0.000 2.611 228 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.301 228 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.301 228 G C 0.135 174.994 174.900 -0.070 0.000 1.233 228 G CA 0.680 45.788 45.100 0.014 0.000 0.993 228 G HN 0.753 nan 8.290 nan 0.000 0.553 229 D N 0.815 121.048 120.400 -0.278 0.000 2.491 229 D HA 0.383 5.023 4.640 -0.000 0.000 0.228 229 D C -0.318 175.691 176.300 -0.485 0.000 1.183 229 D CA 0.336 54.123 54.000 -0.354 0.000 0.827 229 D CB 0.088 40.629 40.800 -0.432 0.000 0.989 229 D HN 0.117 nan 8.370 nan 0.000 0.494 230 F N 0.693 120.644 119.950 0.000 0.000 2.520 230 F HA 0.495 5.022 4.527 0.000 0.000 0.322 230 F C 0.217 176.011 175.800 -0.010 0.000 1.103 230 F CA -0.882 57.115 58.000 -0.004 0.000 0.926 230 F CB 1.802 40.799 39.000 -0.004 0.000 1.154 230 F HN -0.269 nan 8.300 nan 0.000 0.453 231 I N 3.704 124.354 120.570 0.134 0.000 2.466 231 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 231 I C -1.404 174.765 176.117 0.086 0.000 1.026 231 I CA -0.725 60.561 61.300 -0.023 0.000 1.078 231 I CB 2.001 39.917 38.000 -0.139 0.000 1.249 231 I HN 0.426 nan 8.210 nan 0.000 0.429 232 F N 6.221 126.126 119.950 -0.075 0.000 2.467 232 F HA 0.698 5.225 4.527 -0.000 0.000 0.336 232 F C -0.250 175.526 175.800 -0.039 0.000 1.123 232 F CA -0.355 57.622 58.000 -0.038 0.000 0.964 232 F CB 1.696 40.673 39.000 -0.037 0.000 1.136 232 F HN 0.407 nan 8.300 nan 0.000 0.447 233 T N 3.644 117.807 114.554 -0.651 0.000 2.893 233 T HA 0.672 5.022 4.350 -0.000 0.000 0.293 233 T C -1.397 172.790 174.700 -0.854 0.000 1.027 233 T CA -0.457 61.274 62.100 -0.615 0.000 0.988 233 T CB 1.464 70.253 68.868 -0.131 0.000 1.043 233 T HN 0.797 nan 8.240 nan 0.000 0.461 234 S N 2.449 117.707 115.700 -0.736 0.000 2.570 234 S HA 0.602 5.072 4.470 -0.000 0.000 0.286 234 S C -0.532 173.861 174.600 -0.345 0.000 1.099 234 S CA -0.861 57.045 58.200 -0.490 0.000 0.913 234 S CB 1.212 64.200 63.200 -0.355 0.000 1.085 234 S HN 0.816 nan 8.310 nan 0.000 0.480 235 K N 1.250 121.509 120.400 -0.235 0.000 2.118 235 K HA 0.422 4.742 4.320 -0.000 0.000 0.240 235 K C -0.880 175.629 176.600 -0.151 0.000 1.035 235 K CA -0.599 55.563 56.287 -0.207 0.000 0.899 235 K CB 0.260 32.682 32.500 -0.131 0.000 1.085 235 K HN 0.320 nan 8.250 nan 0.000 0.498 236 L N 0.295 121.445 121.223 -0.122 0.000 2.286 236 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 236 L C -0.646 176.224 176.870 0.001 0.000 1.012 236 L CA -0.759 54.041 54.840 -0.066 0.000 0.818 236 L CB 1.714 43.716 42.059 -0.095 0.000 1.337 236 L HN 0.440 nan 8.230 nan 0.000 0.438 237 V N 0.347 120.296 119.914 0.058 0.000 2.919 237 V HA 0.475 4.595 4.120 -0.000 0.000 0.316 237 V C 0.431 176.612 176.094 0.144 0.000 1.077 237 V CA -0.276 62.103 62.300 0.133 0.000 0.977 237 V CB 1.902 33.848 31.823 0.204 0.000 1.039 237 V HN 0.936 nan 8.190 nan 0.000 0.441 238 D N 3.334 123.868 120.400 0.223 0.000 2.146 238 D HA 0.082 4.722 4.640 -0.000 0.000 0.209 238 D C 1.223 177.593 176.300 0.116 0.000 0.973 238 D CA 0.890 54.991 54.000 0.170 0.000 0.860 238 D CB -0.895 40.011 40.800 0.177 0.000 1.015 238 D HN 1.007 nan 8.370 nan 0.000 0.465 239 G N 0.664 109.540 108.800 0.127 0.000 3.802 239 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.362 239 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.362 239 G C -0.118 174.563 174.900 -0.364 0.000 1.316 239 G CA -0.272 44.694 45.100 -0.223 0.000 0.992 239 G HN 0.344 nan 8.290 nan 0.000 0.672 240 R N -0.157 119.948 120.500 -0.658 0.000 2.287 240 R HA 0.223 4.562 4.340 -0.000 0.000 0.327 240 R C -0.395 175.601 176.300 -0.507 0.000 1.109 240 R CA -0.434 55.411 56.100 -0.425 0.000 1.013 240 R CB 0.492 30.604 30.300 -0.313 0.000 1.126 240 R HN 0.361 nan 8.270 nan 0.000 0.503 241 F N 4.769 124.510 119.950 -0.349 0.000 2.506 241 F HA 0.111 4.638 4.527 0.000 0.000 0.351 241 F C -1.123 174.614 175.800 -0.105 0.000 1.136 241 F CA -1.409 56.499 58.000 -0.153 0.000 1.298 241 F CB 0.466 39.437 39.000 -0.048 0.000 1.145 241 F HN 0.388 nan 8.300 nan 0.000 0.593 242 P HA -0.058 nan 4.420 nan 0.000 0.266 242 P C -1.151 176.268 177.300 0.197 0.000 1.195 242 P CA -0.071 63.031 63.100 0.004 0.000 0.768 242 P CB 0.505 32.117 31.700 -0.148 0.000 0.838 243 D N 1.887 122.331 120.400 0.073 0.000 2.365 243 D HA 0.003 4.643 4.640 -0.000 0.000 0.237 243 D C 1.077 177.387 176.300 0.017 0.000 1.190 243 D CA -0.476 53.544 54.000 0.034 0.000 0.867 243 D CB 0.086 40.852 40.800 -0.056 0.000 1.050 243 D HN 0.349 nan 8.370 nan 0.000 0.491 244 Y N 3.082 123.398 120.300 0.027 0.000 2.569 244 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 244 Y C 1.579 177.468 175.900 -0.018 0.000 1.144 244 Y CA 0.734 58.833 58.100 -0.002 0.000 1.321 244 Y CB -0.217 38.229 38.460 -0.022 0.000 0.982 244 Y HN 0.257 nan 8.280 nan 0.000 0.558 245 R N -0.032 120.120 120.500 -0.580 0.000 2.240 245 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 245 R C 1.779 177.967 176.300 -0.187 0.000 1.011 245 R CA 0.519 56.348 56.100 -0.451 0.000 1.007 245 R CB -0.017 29.959 30.300 -0.541 0.000 0.911 245 R HN 0.208 nan 8.270 nan 0.000 0.468 246 R N -0.533 119.887 120.500 -0.134 0.000 2.276 246 R HA 0.053 4.393 4.340 -0.000 0.000 0.196 246 R C 1.529 177.809 176.300 -0.033 0.000 0.961 246 R CA 0.405 56.463 56.100 -0.070 0.000 1.024 246 R CB 0.529 30.792 30.300 -0.061 0.000 0.940 246 R HN 0.005 nan 8.270 nan 0.000 0.480 247 V N -0.192 119.713 119.914 -0.015 0.000 2.825 247 V HA 0.076 4.196 4.120 -0.000 0.000 0.246 247 V C 0.513 176.623 176.094 0.028 0.000 1.068 247 V CA 0.056 62.364 62.300 0.013 0.000 1.088 247 V CB -0.144 31.697 31.823 0.030 0.000 0.733 247 V HN 0.082 nan 8.190 nan 0.000 0.468 248 L N 3.896 125.141 121.223 0.036 0.000 2.584 248 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 248 L C -1.685 175.205 176.870 0.034 0.000 1.195 248 L CA -1.510 53.358 54.840 0.047 0.000 0.920 248 L CB -0.230 41.865 42.059 0.060 0.000 1.173 248 L HN 0.156 nan 8.230 nan 0.000 0.489 249 P HA -0.058 nan 4.420 nan 0.000 0.261 249 P C 0.173 177.498 177.300 0.042 0.000 1.173 249 P CA 0.083 63.212 63.100 0.048 0.000 0.760 249 P CB 0.564 32.305 31.700 0.068 0.000 0.783 250 K N 2.335 122.754 120.400 0.032 0.000 2.000 250 K HA -0.157 4.163 4.320 -0.000 0.000 0.218 250 K C 1.227 177.847 176.600 0.034 0.000 1.053 250 K CA 1.429 57.730 56.287 0.024 0.000 0.946 250 K CB -0.119 32.392 32.500 0.017 0.000 0.723 250 K HN 0.530 nan 8.250 nan 0.000 0.446 251 N N 0.387 119.113 118.700 0.044 0.000 2.621 251 N HA 0.180 4.920 4.740 -0.000 0.000 0.271 251 N C -3.108 172.444 175.510 0.070 0.000 1.181 251 N CA -1.436 51.646 53.050 0.053 0.000 0.805 251 N CB 1.496 40.002 38.487 0.032 0.000 1.351 251 N HN -0.192 nan 8.380 nan 0.000 0.539 252 P HA 0.225 nan 4.420 nan 0.000 0.280 252 P C 0.659 178.026 177.300 0.112 0.000 1.300 252 P CA -0.227 62.964 63.100 0.151 0.000 0.785 252 P CB 0.837 32.667 31.700 0.217 0.000 0.874 253 D N 3.732 124.154 120.400 0.038 0.000 2.103 253 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 253 D C -0.156 176.060 176.300 -0.139 0.000 0.978 253 D CA 1.056 55.020 54.000 -0.060 0.000 0.829 253 D CB 0.031 40.818 40.800 -0.021 0.000 0.981 253 D HN 0.334 nan 8.370 nan 0.000 0.464 254 K N 0.460 120.883 120.400 0.038 0.000 2.205 254 K HA 0.333 4.653 4.320 -0.000 0.000 0.279 254 K C -0.631 176.174 176.600 0.342 0.000 1.027 254 K CA -0.382 55.990 56.287 0.142 0.000 0.932 254 K CB 1.080 33.755 32.500 0.292 0.000 1.032 254 K HN 0.155 nan 8.250 nan 0.000 0.466 255 H N 1.086 120.273 119.070 0.195 0.000 2.821 255 H HA 0.514 5.070 4.556 -0.000 0.000 0.373 255 H C -1.220 174.275 175.328 0.278 0.000 1.165 255 H CA -0.952 55.202 56.048 0.176 0.000 1.154 255 H CB 1.632 31.452 29.762 0.096 0.000 1.765 255 H HN 0.440 nan 8.280 nan 0.000 0.549 256 L N 1.517 122.936 121.223 0.327 0.000 2.464 256 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 256 L C -1.266 175.703 176.870 0.165 0.000 0.965 256 L CA -0.743 54.272 54.840 0.291 0.000 0.833 256 L CB 2.045 44.228 42.059 0.206 0.000 1.296 256 L HN 0.517 nan 8.230 nan 0.000 0.405 257 E N 3.207 123.490 120.200 0.138 0.000 2.256 257 E HA 0.923 5.273 4.350 -0.000 0.000 0.267 257 E C -1.096 175.552 176.600 0.081 0.000 0.892 257 E CA -0.439 56.014 56.400 0.090 0.000 0.775 257 E CB 2.288 32.032 29.700 0.073 0.000 1.207 257 E HN 0.812 nan 8.360 nan 0.000 0.420 258 A N 0.670 123.529 122.820 0.064 0.000 2.608 258 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 258 A C -0.339 177.271 177.584 0.043 0.000 1.066 258 A CA -0.415 51.655 52.037 0.055 0.000 0.676 258 A CB 1.239 20.275 19.000 0.061 0.000 1.277 258 A HN 0.591 nan 8.150 nan 0.000 0.413 259 G N -0.664 108.156 108.800 0.034 0.000 2.406 259 G HA2 0.388 4.348 3.960 -0.000 0.000 0.251 259 G HA3 0.388 4.348 3.960 -0.000 0.000 0.251 259 G C 1.039 175.956 174.900 0.029 0.000 1.271 259 G CA 0.425 45.541 45.100 0.026 0.000 0.859 259 G HN 1.566 nan 8.290 nan 0.000 0.540 260 C N 1.615 120.929 119.300 0.022 0.000 2.446 260 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 260 C C 2.208 177.212 174.990 0.023 0.000 1.275 260 C CA 1.427 60.457 59.018 0.021 0.000 1.727 260 C CB -0.705 27.037 27.740 0.003 0.000 2.010 260 C HN 0.745 nan 8.230 nan 0.000 0.486 261 D N 0.577 120.985 120.400 0.013 0.000 2.144 261 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 261 D C 1.987 178.297 176.300 0.017 0.000 0.978 261 D CA 0.829 54.836 54.000 0.011 0.000 0.833 261 D CB -0.484 40.319 40.800 0.004 0.000 0.961 261 D HN 0.345 nan 8.370 nan 0.000 0.470 262 L N 0.531 121.763 121.223 0.014 0.000 2.083 262 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 262 L C 2.197 179.072 176.870 0.008 0.000 1.083 262 L CA 0.996 55.839 54.840 0.005 0.000 0.752 262 L CB -0.717 41.343 42.059 0.001 0.000 0.899 262 L HN 0.028 nan 8.230 nan 0.000 0.433 263 L N -0.496 120.752 121.223 0.041 0.000 2.056 263 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 263 L C 2.548 179.533 176.870 0.192 0.000 1.078 263 L CA 1.776 56.670 54.840 0.089 0.000 0.749 263 L CB -0.654 41.492 42.059 0.146 0.000 0.901 263 L HN 0.272 nan 8.230 nan 0.000 0.433 264 K N -1.238 119.254 120.400 0.154 0.000 2.057 264 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 264 K C 2.048 178.714 176.600 0.110 0.000 1.050 264 K CA 1.312 57.691 56.287 0.154 0.000 0.935 264 K CB -0.073 32.461 32.500 0.056 0.000 0.715 264 K HN 0.415 nan 8.250 nan 0.000 0.439 265 Q N -0.418 119.412 119.800 0.050 0.000 2.224 265 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 265 Q C 1.961 177.967 176.000 0.010 0.000 0.970 265 Q CA 1.226 57.044 55.803 0.024 0.000 0.865 265 Q CB 0.035 28.777 28.738 0.006 0.000 0.922 265 Q HN 0.426 nan 8.270 nan 0.000 0.445 266 A N -0.054 122.754 122.820 -0.021 0.000 1.898 266 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 266 A C 1.637 179.155 177.584 -0.109 0.000 1.183 266 A CA 0.710 52.688 52.037 -0.099 0.000 0.622 266 A CB -0.499 18.384 19.000 -0.195 0.000 0.824 266 A HN 0.251 nan 8.150 nan 0.000 0.444 267 F N 0.394 120.347 119.950 0.004 0.000 2.186 267 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 267 F C 2.770 178.569 175.800 -0.001 0.000 1.090 267 F CA 0.895 58.900 58.000 0.008 0.000 1.307 267 F CB -0.496 38.504 39.000 0.001 0.000 1.019 267 F HN 0.250 nan 8.300 nan 0.000 0.489 268 A N 0.140 123.056 122.820 0.160 0.000 1.933 268 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 268 A C 2.333 179.949 177.584 0.055 0.000 1.175 268 A CA 1.469 53.556 52.037 0.084 0.000 0.628 268 A CB -0.567 18.462 19.000 0.049 0.000 0.814 268 A HN 0.299 nan 8.150 nan 0.000 0.444 269 R N -0.679 119.843 120.500 0.036 0.000 2.075 269 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 269 R C 2.453 178.766 176.300 0.022 0.000 1.126 269 R CA 1.112 57.222 56.100 0.017 0.000 0.963 269 R CB -0.435 29.863 30.300 -0.002 0.000 0.858 269 R HN 0.494 nan 8.270 nan 0.000 0.435 270 A N 1.319 124.156 122.820 0.027 0.000 2.019 270 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 270 A C 2.322 179.942 177.584 0.060 0.000 1.164 270 A CA 1.470 53.530 52.037 0.038 0.000 0.644 270 A CB -0.462 18.562 19.000 0.041 0.000 0.805 270 A HN 0.384 nan 8.150 nan 0.000 0.449 271 A N 0.083 122.949 122.820 0.077 0.000 2.024 271 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 271 A C 1.994 179.597 177.584 0.032 0.000 1.164 271 A CA 1.455 53.530 52.037 0.062 0.000 0.643 271 A CB -0.624 18.412 19.000 0.059 0.000 0.806 271 A HN 0.537 nan 8.150 nan 0.000 0.451 272 I N -1.206 119.379 120.570 0.025 0.000 2.361 272 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 272 I C 0.793 176.916 176.117 0.011 0.000 1.133 272 I CA 0.744 62.051 61.300 0.012 0.000 1.413 272 I CB -0.022 37.983 38.000 0.009 0.000 1.073 272 I HN 0.159 nan 8.210 nan 0.000 0.424 273 L N 0.664 121.897 121.223 0.017 0.000 3.062 273 L HA 0.213 4.553 4.340 -0.000 0.000 0.255 273 L C 0.603 177.487 176.870 0.023 0.000 1.274 273 L CA -0.012 54.837 54.840 0.015 0.000 1.047 273 L CB -0.730 41.337 42.059 0.014 0.000 1.402 273 L HN 0.077 nan 8.230 nan 0.000 0.550 274 S N -1.713 114.002 115.700 0.025 0.000 2.608 274 S HA 0.373 4.843 4.470 -0.000 0.000 0.291 274 S C 0.245 174.857 174.600 0.020 0.000 1.146 274 S CA -0.800 57.420 58.200 0.033 0.000 1.043 274 S CB 1.650 64.874 63.200 0.040 0.000 1.037 274 S HN 0.315 nan 8.310 nan 0.000 0.520 275 N N 1.149 119.870 118.700 0.035 0.000 2.294 275 N HA -0.083 4.657 4.740 -0.000 0.000 0.263 275 N C 0.691 176.185 175.510 -0.027 0.000 1.281 275 N CA 0.458 53.521 53.050 0.022 0.000 0.846 275 N CB 0.353 38.892 38.487 0.085 0.000 1.061 275 N HN 0.787 nan 8.380 nan 0.000 0.478 276 E N 3.049 123.212 120.200 -0.061 0.000 2.204 276 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 276 E C 1.297 177.795 176.600 -0.169 0.000 0.990 276 E CA 1.219 57.563 56.400 -0.093 0.000 0.821 276 E CB 0.241 29.892 29.700 -0.082 0.000 0.750 276 E HN 0.610 nan 8.360 nan 0.000 0.477 277 K N -0.575 119.648 120.400 -0.294 0.000 2.067 277 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 277 K C 1.271 177.470 176.600 -0.670 0.000 1.048 277 K CA 0.832 56.776 56.287 -0.572 0.000 0.954 277 K CB 0.135 32.081 32.500 -0.924 0.000 0.737 277 K HN 0.025 nan 8.250 nan 0.000 0.444 278 F N 0.772 120.687 119.950 -0.058 0.000 2.619 278 F HA 0.181 4.708 4.527 -0.000 0.000 0.293 278 F C 0.420 176.163 175.800 -0.096 0.000 1.119 278 F CA 0.153 58.107 58.000 -0.077 0.000 1.445 278 F CB 0.205 39.172 39.000 -0.055 0.000 1.119 278 F HN -0.093 nan 8.300 nan 0.000 0.573 279 R N 0.355 120.881 120.500 0.044 0.000 3.516 279 R HA -0.165 4.175 4.340 -0.000 0.000 0.271 279 R C 0.411 176.731 176.300 0.033 0.000 1.098 279 R CA 0.715 56.819 56.100 0.005 0.000 0.732 279 R CB -2.589 27.670 30.300 -0.068 0.000 1.152 279 R HN 0.376 nan 8.270 nan 0.000 0.455 280 G N -0.270 108.575 108.800 0.076 0.000 2.395 280 G HA2 0.511 4.471 3.960 -0.000 0.000 0.283 280 G HA3 0.511 4.471 3.960 -0.000 0.000 0.283 280 G C -0.414 174.530 174.900 0.073 0.000 1.178 280 G CA -0.302 44.836 45.100 0.063 0.000 0.837 280 G HN 0.051 nan 8.290 nan 0.000 0.518 281 V N 2.199 122.167 119.914 0.090 0.000 3.040 281 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 281 V C -0.589 175.548 176.094 0.072 0.000 1.115 281 V CA -1.061 61.316 62.300 0.129 0.000 0.998 281 V CB 2.448 34.416 31.823 0.242 0.000 1.042 281 V HN 0.809 nan 8.190 nan 0.000 0.433 282 R N 3.389 123.927 120.500 0.065 0.000 2.534 282 R HA 0.651 4.991 4.340 -0.000 0.000 0.301 282 R C -1.889 174.379 176.300 -0.053 0.000 0.961 282 R CA -0.775 55.281 56.100 -0.075 0.000 0.871 282 R CB 1.928 32.179 30.300 -0.081 0.000 1.170 282 R HN 0.360 nan 8.270 nan 0.000 0.446 283 L N 3.310 124.425 121.223 -0.180 0.000 2.329 283 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 283 L C -1.032 175.645 176.870 -0.323 0.000 1.014 283 L CA -0.538 54.264 54.840 -0.064 0.000 0.814 283 L CB 0.970 43.068 42.059 0.064 0.000 1.257 283 L HN 0.438 nan 8.230 nan 0.000 0.424 284 Y N 2.044 122.326 120.300 -0.029 0.000 2.376 284 Y HA 0.706 5.256 4.550 -0.000 0.000 0.340 284 Y C -0.265 175.596 175.900 -0.064 0.000 0.965 284 Y CA -0.937 57.139 58.100 -0.039 0.000 1.078 284 Y CB 2.178 40.622 38.460 -0.027 0.000 1.193 284 Y HN 0.265 nan 8.280 nan 0.000 0.452 285 V N 3.716 123.632 119.914 0.003 0.000 2.656 285 V HA 0.885 5.005 4.120 -0.000 0.000 0.307 285 V C -0.826 175.240 176.094 -0.046 0.000 1.051 285 V CA -0.219 61.998 62.300 -0.139 0.000 0.893 285 V CB 1.764 33.349 31.823 -0.397 0.000 0.999 285 V HN 0.921 nan 8.190 nan 0.000 0.426 286 S N 3.597 119.334 115.700 0.061 0.000 2.776 286 S HA 0.522 4.992 4.470 -0.000 0.000 0.292 286 S C -0.504 174.302 174.600 0.344 0.000 1.187 286 S CA -0.746 57.590 58.200 0.226 0.000 0.834 286 S CB 1.444 64.725 63.200 0.134 0.000 1.199 286 S HN 0.906 nan 8.310 nan 0.000 0.514 287 E N 0.699 121.050 120.200 0.251 0.000 2.498 287 E HA 0.028 4.378 4.350 -0.000 0.000 0.252 287 E C -0.377 176.311 176.600 0.146 0.000 1.025 287 E CA 0.587 57.092 56.400 0.176 0.000 0.938 287 E CB -0.628 29.120 29.700 0.080 0.000 0.947 287 E HN 0.656 nan 8.360 nan 0.000 0.478 288 N N 2.568 121.373 118.700 0.176 0.000 2.678 288 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 288 N C -0.705 174.867 175.510 0.103 0.000 1.119 288 N CA 1.160 54.290 53.050 0.133 0.000 0.718 288 N CB -0.531 38.004 38.487 0.080 0.000 1.060 288 N HN 0.598 nan 8.380 nan 0.000 0.552 289 Q N 0.062 119.928 119.800 0.110 0.000 2.389 289 Q HA 0.672 5.012 4.340 -0.000 0.000 0.277 289 Q C -1.985 174.038 176.000 0.039 0.000 1.082 289 Q CA -0.962 54.877 55.803 0.061 0.000 0.810 289 Q CB 1.616 30.384 28.738 0.049 0.000 1.374 289 Q HN 0.188 nan 8.270 nan 0.000 0.422 290 L N 2.768 123.999 121.223 0.013 0.000 2.410 290 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 290 L C -1.744 175.127 176.870 0.001 0.000 0.983 290 L CA -0.165 54.673 54.840 -0.003 0.000 0.822 290 L CB 1.833 43.878 42.059 -0.023 0.000 1.285 290 L HN 0.590 nan 8.230 nan 0.000 0.409 291 K N 5.458 125.888 120.400 0.050 0.000 2.413 291 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 291 K C -1.563 175.110 176.600 0.121 0.000 0.946 291 K CA -0.515 55.801 56.287 0.048 0.000 0.823 291 K CB 1.163 33.676 32.500 0.022 0.000 1.109 291 K HN 0.705 nan 8.250 nan 0.000 0.427 292 I N 3.463 124.045 120.570 0.020 0.000 2.377 292 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 292 I C -0.145 176.014 176.117 0.070 0.000 0.987 292 I CA -0.470 60.841 61.300 0.018 0.000 1.185 292 I CB 2.062 39.948 38.000 -0.191 0.000 1.341 292 I HN 0.679 nan 8.210 nan 0.000 0.455 293 T N 2.725 117.368 114.554 0.148 0.000 2.900 293 T HA 0.926 5.276 4.350 -0.000 0.000 0.295 293 T C -0.711 174.054 174.700 0.107 0.000 1.044 293 T CA -0.827 61.345 62.100 0.120 0.000 0.995 293 T CB 2.090 71.061 68.868 0.171 0.000 1.072 293 T HN 0.722 nan 8.240 nan 0.000 0.473 294 A N 2.560 125.424 122.820 0.074 0.000 2.556 294 A HA 0.958 5.278 4.320 -0.000 0.000 0.294 294 A C -1.059 176.556 177.584 0.051 0.000 1.091 294 A CA -1.129 50.949 52.037 0.069 0.000 0.704 294 A CB 1.528 20.570 19.000 0.069 0.000 1.300 294 A HN 1.293 nan 8.150 nan 0.000 0.406 295 N N -0.219 118.509 118.700 0.047 0.000 2.823 295 N HA 0.607 5.347 4.740 -0.000 0.000 0.251 295 N C -1.225 174.307 175.510 0.037 0.000 1.392 295 N CA -0.719 52.352 53.050 0.036 0.000 0.864 295 N CB 0.866 39.373 38.487 0.033 0.000 1.481 295 N HN 0.708 nan 8.380 nan 0.000 0.508 296 N N -1.917 116.801 118.700 0.029 0.000 2.701 296 N HA 0.607 5.347 4.740 -0.000 0.000 0.290 296 N C -2.447 173.078 175.510 0.025 0.000 1.338 296 N CA -1.902 51.165 53.050 0.028 0.000 0.799 296 N CB 0.210 38.707 38.487 0.017 0.000 1.491 296 N HN 0.293 nan 8.380 nan 0.000 0.540 297 P HA -0.115 nan 4.420 nan 0.000 0.216 297 P C 0.359 177.666 177.300 0.013 0.000 1.153 297 P CA 1.506 64.618 63.100 0.020 0.000 0.858 297 P CB 0.153 31.863 31.700 0.018 0.000 0.789 298 E N -0.841 119.364 120.200 0.008 0.000 2.510 298 E HA -0.136 4.214 4.350 -0.000 0.000 0.202 298 E C 0.404 177.008 176.600 0.006 0.000 1.072 298 E CA 0.470 56.873 56.400 0.005 0.000 0.883 298 E CB -0.826 28.875 29.700 0.002 0.000 0.818 298 E HN 0.295 nan 8.360 nan 0.000 0.548 299 Q N -0.798 119.007 119.800 0.009 0.000 2.502 299 Q HA -0.219 4.121 4.340 -0.000 0.000 0.273 299 Q C -0.725 175.279 176.000 0.007 0.000 1.127 299 Q CA 0.673 56.481 55.803 0.009 0.000 0.952 299 Q CB -1.582 27.160 28.738 0.006 0.000 1.333 299 Q HN 0.410 nan 8.270 nan 0.000 0.494 300 E N 0.279 120.483 120.200 0.007 0.000 2.314 300 E HA 0.464 4.814 4.350 -0.000 0.000 0.262 300 E C -0.176 176.429 176.600 0.009 0.000 1.093 300 E CA -0.236 56.167 56.400 0.006 0.000 0.908 300 E CB 0.969 30.672 29.700 0.005 0.000 1.091 300 E HN 0.129 nan 8.360 nan 0.000 0.425 301 E N -0.400 119.804 120.200 0.007 0.000 2.390 301 E HA 0.610 4.960 4.350 -0.000 0.000 0.277 301 E C -1.698 174.905 176.600 0.006 0.000 0.939 301 E CA -0.833 55.572 56.400 0.009 0.000 0.769 301 E CB 2.147 31.849 29.700 0.004 0.000 1.251 301 E HN 0.462 nan 8.360 nan 0.000 0.450 302 A N 2.015 124.841 122.820 0.010 0.000 2.414 302 A HA 0.661 4.981 4.320 -0.000 0.000 0.306 302 A C -1.217 176.367 177.584 0.000 0.000 1.054 302 A CA -0.500 51.540 52.037 0.004 0.000 0.724 302 A CB 1.764 20.770 19.000 0.010 0.000 1.267 302 A HN 0.565 nan 8.150 nan 0.000 0.418 303 E N 1.307 121.498 120.200 -0.014 0.000 2.290 303 E HA 0.456 4.806 4.350 -0.000 0.000 0.274 303 E C -1.527 175.051 176.600 -0.037 0.000 0.889 303 E CA -0.404 55.980 56.400 -0.025 0.000 0.760 303 E CB 1.496 31.173 29.700 -0.039 0.000 1.206 303 E HN 0.651 nan 8.360 nan 0.000 0.419 304 E N 4.138 124.309 120.200 -0.049 0.000 2.256 304 E HA 0.441 4.791 4.350 -0.000 0.000 0.268 304 E C -0.660 175.900 176.600 -0.066 0.000 0.877 304 E CA -0.649 55.712 56.400 -0.065 0.000 0.757 304 E CB 2.283 31.923 29.700 -0.100 0.000 1.183 304 E HN 0.487 nan 8.360 nan 0.000 0.418 305 I N 3.858 124.395 120.570 -0.055 0.000 2.509 305 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 305 I C -0.205 175.886 176.117 -0.043 0.000 1.020 305 I CA -0.875 60.398 61.300 -0.045 0.000 1.088 305 I CB 1.300 39.277 38.000 -0.037 0.000 1.267 305 I HN 0.299 nan 8.210 nan 0.000 0.430 306 L N 1.987 123.188 121.223 -0.037 0.000 2.469 306 L HA 0.705 5.045 4.340 -0.000 0.000 0.256 306 L C -1.507 175.359 176.870 -0.006 0.000 1.006 306 L CA -1.096 53.727 54.840 -0.028 0.000 0.832 306 L CB 2.145 44.178 42.059 -0.044 0.000 1.421 306 L HN 0.303 nan 8.230 nan 0.000 0.410 307 D N 2.269 122.672 120.400 0.005 0.000 2.249 307 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 307 D C -0.138 176.182 176.300 0.033 0.000 1.114 307 D CA 0.053 54.066 54.000 0.022 0.000 0.854 307 D CB 2.620 43.432 40.800 0.021 0.000 1.132 307 D HN 0.565 nan 8.370 nan 0.000 0.461 308 V N -0.647 119.300 119.914 0.055 0.000 3.160 308 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 308 V C -0.027 176.129 176.094 0.103 0.000 1.181 308 V CA -0.873 61.471 62.300 0.073 0.000 1.047 308 V CB 1.840 33.709 31.823 0.077 0.000 1.068 308 V HN 0.361 nan 8.190 nan 0.000 0.441 309 T N 3.270 117.891 114.554 0.112 0.000 2.723 309 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 309 T C -1.121 173.700 174.700 0.202 0.000 0.925 309 T CA 0.462 62.633 62.100 0.120 0.000 1.030 309 T CB -0.451 68.472 68.868 0.091 0.000 0.905 309 T HN 0.855 nan 8.240 nan 0.000 0.502 310 Y N 2.230 122.560 120.300 0.050 0.000 2.401 310 Y HA 0.467 5.017 4.550 0.000 0.000 0.330 310 Y C -1.036 174.891 175.900 0.045 0.000 1.071 310 Y CA -1.059 57.076 58.100 0.058 0.000 1.049 310 Y CB 1.547 40.044 38.460 0.062 0.000 1.239 310 Y HN 0.534 nan 8.280 nan 0.000 0.437 311 S N 3.858 119.256 115.700 -0.504 0.000 2.561 311 S HA 0.948 5.418 4.470 -0.000 0.000 0.303 311 S C -0.304 173.901 174.600 -0.657 0.000 1.110 311 S CA -0.211 57.745 58.200 -0.408 0.000 1.034 311 S CB 1.462 64.549 63.200 -0.189 0.000 1.010 311 S HN 1.305 nan 8.310 nan 0.000 0.482 312 G N 1.130 109.601 108.800 -0.548 0.000 2.368 312 G HA2 0.502 4.462 3.960 -0.000 0.000 0.302 312 G HA3 0.502 4.462 3.960 -0.000 0.000 0.302 312 G C -0.901 173.919 174.900 -0.133 0.000 1.329 312 G CA -0.401 44.454 45.100 -0.409 0.000 0.935 312 G HN 0.985 nan 8.290 nan 0.000 0.590 313 A N -0.353 122.492 122.820 0.042 0.000 2.466 313 A HA 0.586 4.906 4.320 -0.000 0.000 0.238 313 A C 0.637 178.372 177.584 0.252 0.000 1.074 313 A CA 0.465 52.575 52.037 0.122 0.000 0.774 313 A CB 0.034 19.089 19.000 0.091 0.000 1.015 313 A HN 0.709 nan 8.150 nan 0.000 0.498 314 E N -0.111 120.197 120.200 0.181 0.000 2.392 314 E HA 0.489 4.839 4.350 -0.000 0.000 0.259 314 E C -0.519 176.150 176.600 0.114 0.000 1.108 314 E CA 0.312 56.815 56.400 0.171 0.000 0.916 314 E CB 0.692 30.465 29.700 0.122 0.000 0.989 314 E HN 0.630 nan 8.360 nan 0.000 0.432 315 M N 0.926 120.560 119.600 0.057 0.000 2.562 315 M HA 0.204 4.684 4.480 -0.000 0.000 0.281 315 M C -1.805 174.453 176.300 -0.069 0.000 1.195 315 M CA -0.620 54.681 55.300 0.003 0.000 0.888 315 M CB 2.534 35.133 32.600 -0.002 0.000 1.731 315 M HN 0.280 nan 8.290 nan 0.000 0.493 316 E N 2.041 122.161 120.200 -0.133 0.000 2.224 316 E HA 0.768 5.118 4.350 -0.000 0.000 0.265 316 E C -1.601 174.829 176.600 -0.284 0.000 0.878 316 E CA -0.394 55.818 56.400 -0.314 0.000 0.759 316 E CB 2.751 32.270 29.700 -0.301 0.000 1.164 316 E HN 0.555 nan 8.360 nan 0.000 0.414 317 I N 1.072 121.432 120.570 -0.350 0.000 2.752 317 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 317 I C -0.746 175.050 176.117 -0.535 0.000 1.219 317 I CA -0.587 60.478 61.300 -0.391 0.000 1.030 317 I CB 1.838 39.640 38.000 -0.331 0.000 1.259 317 I HN 0.576 nan 8.210 nan 0.000 0.423 318 G N 5.667 114.122 108.800 -0.574 0.000 2.379 318 G HA2 0.703 4.663 3.960 -0.000 0.000 0.327 318 G HA3 0.703 4.663 3.960 -0.000 0.000 0.327 318 G C -1.572 172.894 174.900 -0.722 0.000 1.145 318 G CA -0.227 44.580 45.100 -0.488 0.000 0.905 318 G HN 0.370 nan 8.290 nan 0.000 0.466 319 F N -0.136 119.816 119.950 0.003 0.000 2.650 319 F HA 0.431 4.958 4.527 0.000 0.000 0.320 319 F C 0.091 175.882 175.800 -0.016 0.000 1.091 319 F CA -1.406 56.600 58.000 0.009 0.000 0.962 319 F CB 1.943 40.944 39.000 0.003 0.000 1.363 319 F HN 0.358 nan 8.300 nan 0.000 0.482 320 N N 1.056 119.876 118.700 0.201 0.000 2.430 320 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 320 N C 0.550 176.037 175.510 -0.038 0.000 1.100 320 N CA 0.212 53.239 53.050 -0.040 0.000 0.961 320 N CB 1.709 39.978 38.487 -0.362 0.000 1.075 320 N HN 0.623 nan 8.380 nan 0.000 0.478 321 V N 3.721 123.619 119.914 -0.026 0.000 2.667 321 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 321 V C 1.765 177.797 176.094 -0.104 0.000 1.065 321 V CA 1.816 64.086 62.300 -0.050 0.000 1.083 321 V CB -0.365 31.498 31.823 0.068 0.000 0.692 321 V HN 0.749 nan 8.190 nan 0.000 0.468 322 S N -0.128 115.497 115.700 -0.124 0.000 2.370 322 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 322 S C 1.808 176.432 174.600 0.040 0.000 1.033 322 S CA 1.837 59.989 58.200 -0.081 0.000 1.011 322 S CB -0.534 62.593 63.200 -0.121 0.000 0.852 322 S HN 0.710 nan 8.310 nan 0.000 0.457 323 Y N 1.078 121.361 120.300 -0.029 0.000 2.274 323 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 323 Y C 2.691 178.512 175.900 -0.131 0.000 1.145 323 Y CA 0.255 58.340 58.100 -0.025 0.000 1.203 323 Y CB -1.182 37.283 38.460 0.009 0.000 0.984 323 Y HN 0.304 nan 8.280 nan 0.000 0.533 324 V N -1.599 118.238 119.914 -0.129 0.000 2.992 324 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 324 V C 1.963 177.860 176.094 -0.328 0.000 1.090 324 V CA 0.688 62.782 62.300 -0.343 0.000 1.101 324 V CB -0.401 31.004 31.823 -0.697 0.000 0.743 324 V HN 0.168 nan 8.190 nan 0.000 0.468 325 L N 1.161 122.231 121.223 -0.255 0.000 2.046 325 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 325 L C 2.275 179.020 176.870 -0.209 0.000 1.077 325 L CA 2.293 57.022 54.840 -0.184 0.000 0.747 325 L CB -1.296 40.701 42.059 -0.104 0.000 0.896 325 L HN 0.361 nan 8.230 nan 0.000 0.432 326 D N -1.224 119.059 120.400 -0.194 0.000 2.149 326 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 326 D C 2.320 178.220 176.300 -0.667 0.000 0.990 326 D CA 1.622 55.397 54.000 -0.375 0.000 0.839 326 D CB -0.181 40.536 40.800 -0.138 0.000 0.948 326 D HN 0.330 nan 8.370 nan 0.000 0.460 327 V N -0.593 119.077 119.914 -0.407 0.000 2.488 327 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 327 V C 1.989 177.796 176.094 -0.478 0.000 1.046 327 V CA 0.947 62.926 62.300 -0.535 0.000 1.053 327 V CB -0.333 31.206 31.823 -0.474 0.000 0.679 327 V HN 0.004 nan 8.190 nan 0.000 0.458 328 L N 1.480 122.508 121.223 -0.325 0.000 2.141 328 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 328 L C 2.314 179.062 176.870 -0.203 0.000 1.094 328 L CA 2.098 56.807 54.840 -0.217 0.000 0.763 328 L CB -1.796 40.179 42.059 -0.139 0.000 0.908 328 L HN 0.475 nan 8.230 nan 0.000 0.437 329 N N -1.020 117.528 118.700 -0.254 0.000 2.270 329 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 329 N C 1.848 177.209 175.510 -0.247 0.000 1.016 329 N CA 0.948 53.862 53.050 -0.226 0.000 0.870 329 N CB -0.036 38.311 38.487 -0.234 0.000 0.979 329 N HN 0.340 nan 8.380 nan 0.000 0.431 330 A N 0.465 123.060 122.820 -0.375 0.000 1.929 330 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 330 A C 0.799 178.301 177.584 -0.138 0.000 1.176 330 A CA 0.441 52.310 52.037 -0.281 0.000 0.628 330 A CB -0.345 18.451 19.000 -0.340 0.000 0.816 330 A HN 0.190 nan 8.150 nan 0.000 0.444 331 L N 1.564 122.680 121.223 -0.179 0.000 2.485 331 L HA 0.097 4.437 4.340 -0.000 0.000 0.279 331 L C 0.574 177.412 176.870 -0.053 0.000 1.124 331 L CA 0.279 55.073 54.840 -0.077 0.000 0.888 331 L CB 0.274 42.259 42.059 -0.123 0.000 1.217 331 L HN 0.358 nan 8.230 nan 0.000 0.464 332 K N 4.561 124.948 120.400 -0.021 0.000 2.535 332 K HA 0.404 4.724 4.320 -0.000 0.000 0.242 332 K C -0.393 176.202 176.600 -0.008 0.000 1.210 332 K CA -0.579 55.695 56.287 -0.021 0.000 1.178 332 K CB -0.119 32.373 32.500 -0.015 0.000 1.778 332 K HN 0.544 nan 8.250 nan 0.000 0.372 333 C N -2.024 117.270 119.300 -0.009 0.000 3.161 333 C HA 0.428 4.888 4.460 -0.000 0.000 0.330 333 C C 1.315 176.306 174.990 0.001 0.000 1.396 333 C CA -0.799 58.219 59.018 0.001 0.000 1.536 333 C CB 1.787 29.532 27.740 0.009 0.000 1.978 333 C HN 0.778 nan 8.230 nan 0.000 0.454 334 E N 0.393 120.597 120.200 0.007 0.000 2.127 334 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 334 E C -0.238 176.370 176.600 0.013 0.000 0.964 334 E CA 0.681 57.087 56.400 0.009 0.000 0.832 334 E CB 0.176 29.882 29.700 0.010 0.000 0.790 334 E HN 0.725 nan 8.360 nan 0.000 0.465 335 N N -0.452 118.258 118.700 0.016 0.000 2.240 335 N HA 0.298 5.038 4.740 -0.000 0.000 0.302 335 N C -1.471 174.053 175.510 0.023 0.000 1.106 335 N CA -0.445 52.618 53.050 0.022 0.000 0.778 335 N CB 2.821 41.323 38.487 0.026 0.000 1.431 335 N HN -0.073 nan 8.380 nan 0.000 0.479 336 V N 0.784 120.714 119.914 0.028 0.000 3.046 336 V HA 0.715 4.835 4.120 -0.000 0.000 0.316 336 V C -1.124 174.989 176.094 0.031 0.000 1.104 336 V CA -0.753 61.561 62.300 0.025 0.000 1.006 336 V CB 1.998 33.832 31.823 0.017 0.000 1.058 336 V HN 0.740 nan 8.190 nan 0.000 0.440 337 R N 4.719 125.232 120.500 0.022 0.000 2.575 337 R HA 0.676 5.016 4.340 -0.000 0.000 0.293 337 R C -1.360 174.946 176.300 0.009 0.000 0.983 337 R CA -0.597 55.512 56.100 0.014 0.000 0.887 337 R CB 1.865 32.150 30.300 -0.026 0.000 1.184 337 R HN 0.835 nan 8.270 nan 0.000 0.445 338 M N 5.232 124.854 119.600 0.037 0.000 2.268 338 M HA 0.406 4.886 4.480 -0.000 0.000 0.344 338 M C -0.890 175.456 176.300 0.076 0.000 1.106 338 M CA -0.589 54.740 55.300 0.049 0.000 1.010 338 M CB 2.243 34.888 32.600 0.075 0.000 1.649 338 M HN 0.487 nan 8.290 nan 0.000 0.443 339 M N 4.793 124.436 119.600 0.072 0.000 2.085 339 M HA 0.522 5.002 4.480 -0.000 0.000 0.309 339 M C -1.330 175.078 176.300 0.179 0.000 0.947 339 M CA -0.309 55.081 55.300 0.149 0.000 0.918 339 M CB 1.470 34.084 32.600 0.023 0.000 1.504 339 M HN 0.530 nan 8.290 nan 0.000 0.420 340 L N 1.242 122.598 121.223 0.222 0.000 2.319 340 L HA 0.709 5.049 4.340 -0.000 0.000 0.267 340 L C 0.635 177.600 176.870 0.158 0.000 1.011 340 L CA -0.356 54.591 54.840 0.178 0.000 0.818 340 L CB 2.068 44.231 42.059 0.173 0.000 1.316 340 L HN 0.610 nan 8.230 nan 0.000 0.432 341 T N -1.061 113.565 114.554 0.120 0.000 3.286 341 T HA 0.220 4.570 4.350 -0.000 0.000 0.237 341 T C -0.687 174.059 174.700 0.076 0.000 0.969 341 T CA 0.438 62.593 62.100 0.091 0.000 1.298 341 T CB 0.322 69.235 68.868 0.074 0.000 1.053 341 T HN 0.854 nan 8.240 nan 0.000 0.402 342 D N -0.790 119.647 120.400 0.061 0.000 2.768 342 D HA 0.358 4.998 4.640 -0.000 0.000 0.327 342 D C 0.299 176.608 176.300 0.016 0.000 1.302 342 D CA -0.569 53.454 54.000 0.038 0.000 0.897 342 D CB 0.325 41.142 40.800 0.027 0.000 1.420 342 D HN -0.079 nan 8.370 nan 0.000 0.494 343 S N -1.061 114.630 115.700 -0.015 0.000 2.474 343 S HA -0.022 4.448 4.470 -0.000 0.000 0.235 343 S C 1.646 176.212 174.600 -0.057 0.000 0.997 343 S CA 0.939 59.105 58.200 -0.057 0.000 0.949 343 S CB -0.433 62.724 63.200 -0.072 0.000 0.766 343 S HN 0.579 nan 8.310 nan 0.000 0.517 344 V N -1.724 118.177 119.914 -0.022 0.000 3.542 344 V HA 0.392 4.512 4.120 -0.000 0.000 0.296 344 V C 0.214 176.314 176.094 0.011 0.000 1.364 344 V CA -0.350 61.941 62.300 -0.015 0.000 1.118 344 V CB -0.302 31.515 31.823 -0.011 0.000 0.972 344 V HN 0.171 nan 8.190 nan 0.000 0.430 345 S N -0.028 115.690 115.700 0.030 0.000 2.570 345 S HA 0.603 5.073 4.470 -0.000 0.000 0.286 345 S C 0.119 174.776 174.600 0.096 0.000 1.099 345 S CA -0.416 57.818 58.200 0.055 0.000 0.913 345 S CB 1.932 65.163 63.200 0.052 0.000 1.085 345 S HN 0.394 nan 8.310 nan 0.000 0.480 346 S N 1.029 116.792 115.700 0.105 0.000 2.560 346 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 346 S C -0.088 174.603 174.600 0.152 0.000 1.350 346 S CA -0.368 57.916 58.200 0.139 0.000 1.024 346 S CB 0.483 63.741 63.200 0.096 0.000 0.864 346 S HN 0.628 nan 8.310 nan 0.000 0.536 347 V N 1.926 121.938 119.914 0.165 0.000 2.735 347 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 347 V C -0.707 175.428 176.094 0.068 0.000 1.061 347 V CA -0.704 61.676 62.300 0.135 0.000 0.913 347 V CB 1.924 33.865 31.823 0.196 0.000 1.005 347 V HN 0.901 nan 8.190 nan 0.000 0.428 348 Q N 4.378 124.216 119.800 0.063 0.000 2.245 348 Q HA 0.713 5.053 4.340 -0.000 0.000 0.256 348 Q C -1.393 174.629 176.000 0.036 0.000 0.942 348 Q CA -0.615 55.216 55.803 0.047 0.000 0.896 348 Q CB 1.776 30.538 28.738 0.040 0.000 1.272 348 Q HN 0.811 nan 8.270 nan 0.000 0.442 349 I N 3.054 123.663 120.570 0.066 0.000 2.582 349 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 349 I C -0.925 175.286 176.117 0.156 0.000 1.066 349 I CA -0.602 60.738 61.300 0.066 0.000 1.053 349 I CB 2.148 40.160 38.000 0.020 0.000 1.241 349 I HN 0.730 nan 8.210 nan 0.000 0.421 350 E N 3.091 123.353 120.200 0.104 0.000 2.423 350 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 350 E C -1.717 174.927 176.600 0.073 0.000 1.030 350 E CA -1.011 55.466 56.400 0.128 0.000 0.812 350 E CB 1.544 31.279 29.700 0.058 0.000 1.313 350 E HN 0.350 nan 8.360 nan 0.000 0.456 351 D N 0.358 120.805 120.400 0.079 0.000 2.533 351 D HA 0.025 4.665 4.640 -0.000 0.000 0.236 351 D C 0.752 177.067 176.300 0.026 0.000 1.137 351 D CA 0.754 54.782 54.000 0.045 0.000 0.867 351 D CB 1.482 42.310 40.800 0.047 0.000 1.170 351 D HN 0.589 nan 8.370 nan 0.000 0.474 352 A N 3.555 126.387 122.820 0.020 0.000 2.121 352 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 352 A C 1.665 179.257 177.584 0.014 0.000 1.154 352 A CA 1.525 53.570 52.037 0.014 0.000 0.679 352 A CB -0.011 19.001 19.000 0.020 0.000 0.795 352 A HN 0.572 nan 8.150 nan 0.000 0.458 353 A N -1.936 120.894 122.820 0.016 0.000 2.430 353 A HA 0.494 4.814 4.320 -0.000 0.000 0.243 353 A C 1.541 179.133 177.584 0.013 0.000 1.254 353 A CA 1.035 53.080 52.037 0.015 0.000 0.914 353 A CB -0.047 18.962 19.000 0.015 0.000 0.998 353 A HN 0.488 nan 8.150 nan 0.000 0.515 354 S N -2.463 113.245 115.700 0.012 0.000 2.918 354 S HA 0.081 4.551 4.470 -0.000 0.000 0.264 354 S C 1.086 175.687 174.600 0.002 0.000 1.078 354 S CA 0.930 59.136 58.200 0.009 0.000 0.918 354 S CB 0.076 63.285 63.200 0.014 0.000 0.882 354 S HN 0.217 nan 8.310 nan 0.000 0.466 355 Q N 0.718 120.518 119.800 0.000 0.000 2.196 355 Q HA -0.189 4.151 4.340 -0.000 0.000 0.191 355 Q C 1.196 177.178 176.000 -0.031 0.000 0.656 355 Q CA 1.494 57.288 55.803 -0.014 0.000 1.453 355 Q CB -2.274 26.458 28.738 -0.010 0.000 1.707 355 Q HN 0.631 nan 8.270 nan 0.000 0.731 356 S N -0.933 114.749 115.700 -0.030 0.000 2.419 356 S HA 0.123 4.593 4.470 -0.000 0.000 0.233 356 S C 0.824 175.364 174.600 -0.100 0.000 1.016 356 S CA 0.889 59.056 58.200 -0.054 0.000 0.974 356 S CB 0.085 63.260 63.200 -0.041 0.000 0.786 356 S HN 0.598 nan 8.310 nan 0.000 0.492 357 A N 0.374 123.134 122.820 -0.099 0.000 2.374 357 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 357 A C -0.653 176.765 177.584 -0.278 0.000 1.094 357 A CA -0.433 51.475 52.037 -0.216 0.000 0.765 357 A CB 1.576 20.514 19.000 -0.103 0.000 1.268 357 A HN 0.460 nan 8.150 nan 0.000 0.438 358 A N 0.671 123.171 122.820 -0.532 0.000 2.517 358 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 358 A C -1.870 175.339 177.584 -0.625 0.000 1.050 358 A CA -0.387 51.443 52.037 -0.345 0.000 0.694 358 A CB 0.892 19.784 19.000 -0.179 0.000 1.277 358 A HN 0.902 nan 8.150 nan 0.000 0.400 359 Y N 0.423 120.708 120.300 -0.025 0.000 2.425 359 Y HA 0.594 5.144 4.550 -0.000 0.000 0.344 359 Y C 0.092 175.973 175.900 -0.032 0.000 0.969 359 Y CA -0.923 57.161 58.100 -0.028 0.000 1.052 359 Y CB 2.418 40.884 38.460 0.010 0.000 1.215 359 Y HN 0.844 nan 8.280 nan 0.000 0.451 360 V N 3.896 123.862 119.914 0.086 0.000 2.588 360 V HA 0.915 5.035 4.120 -0.000 0.000 0.304 360 V C -1.274 174.840 176.094 0.033 0.000 1.042 360 V CA -0.790 61.542 62.300 0.053 0.000 0.877 360 V CB 1.464 33.313 31.823 0.043 0.000 0.996 360 V HN 0.718 nan 8.190 nan 0.000 0.425 361 V N 4.531 124.454 119.914 0.016 0.000 2.555 361 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 361 V C -0.068 176.114 176.094 0.148 0.000 1.038 361 V CA -0.831 61.486 62.300 0.029 0.000 0.887 361 V CB 1.692 33.474 31.823 -0.069 0.000 0.991 361 V HN 1.012 nan 8.190 nan 0.000 0.434 362 M N 6.650 126.365 119.600 0.191 0.000 2.250 362 M HA 0.433 4.913 4.480 -0.000 0.000 0.344 362 M C -2.120 174.388 176.300 0.348 0.000 1.150 362 M CA -1.441 53.994 55.300 0.225 0.000 1.147 362 M CB 1.438 34.138 32.600 0.167 0.000 1.498 362 M HN 0.599 nan 8.290 nan 0.000 0.461 363 P HA 0.248 nan 4.420 nan 0.000 0.276 363 P C -1.370 175.941 177.300 0.018 0.000 1.252 363 P CA -0.388 62.743 63.100 0.052 0.000 0.802 363 P CB 1.202 32.837 31.700 -0.109 0.000 1.035 364 M N 0.702 120.247 119.600 -0.091 0.000 2.716 364 M HA 0.454 4.934 4.480 -0.000 0.000 0.307 364 M C -0.629 175.593 176.300 -0.130 0.000 1.223 364 M CA -0.887 54.368 55.300 -0.076 0.000 0.871 364 M CB 2.371 34.935 32.600 -0.060 0.000 1.739 364 M HN 0.196 nan 8.290 nan 0.000 0.475 365 R N 2.905 123.332 120.500 -0.121 0.000 2.439 365 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 365 R C -1.308 174.909 176.300 -0.139 0.000 0.955 365 R CA -0.764 55.262 56.100 -0.124 0.000 0.853 365 R CB 1.356 31.595 30.300 -0.101 0.000 1.171 365 R HN 0.491 nan 8.270 nan 0.000 0.449 366 L N 0.000 121.152 121.223 -0.118 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 366 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502