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 3gdf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 P HA 0.279 nan 4.420 nan 0.000 0.218 2 P C 0.444 177.769 177.300 0.041 0.000 1.152 2 P CA 1.195 64.316 63.100 0.034 0.000 0.826 2 P CB 0.234 31.954 31.700 0.032 0.000 0.790 3 G N 0.792 109.629 108.800 0.063 0.000 2.750 3 G HA2 -0.182 3.702 3.960 -0.126 0.000 0.686 3 G HA3 -0.182 3.702 3.960 -0.126 0.000 0.686 3 G C -0.839 174.085 174.900 0.041 0.000 1.395 3 G CA -0.663 44.468 45.100 0.052 0.000 0.918 3 G HN 0.483 nan 8.290 nan 0.000 0.594 4 Q N 1.501 121.322 119.800 0.034 0.000 2.314 4 Q HA 0.355 4.619 4.340 -0.126 0.000 0.257 4 Q C 0.290 176.315 176.000 0.042 0.000 0.975 4 Q CA -0.418 55.401 55.803 0.027 0.000 0.933 4 Q CB 1.072 29.816 28.738 0.009 0.000 1.195 4 Q HN 0.535 nan 8.270 nan 0.000 0.426 5 Q N 0.655 120.474 119.800 0.032 0.000 2.240 5 Q HA 0.614 4.878 4.340 -0.126 0.000 0.260 5 Q C -0.601 175.421 176.000 0.037 0.000 1.018 5 Q CA -0.732 55.091 55.803 0.033 0.000 0.898 5 Q CB 1.301 30.045 28.738 0.010 0.000 1.301 5 Q HN 0.689 nan 8.270 nan 0.000 0.469 6 A N 0.641 123.477 122.820 0.027 0.000 2.371 6 A HA 0.284 4.528 4.320 -0.126 0.000 0.257 6 A C 0.359 177.941 177.584 -0.003 0.000 1.089 6 A CA -0.090 51.961 52.037 0.022 0.000 0.794 6 A CB 0.095 19.089 19.000 -0.010 0.000 1.029 6 A HN 0.602 nan 8.150 nan 0.000 0.488 7 T N 0.378 114.938 114.554 0.010 0.000 2.923 7 T HA 0.001 4.275 4.350 -0.126 0.000 0.304 7 T C 1.336 175.998 174.700 -0.063 0.000 1.044 7 T CA 0.950 63.049 62.100 -0.001 0.000 1.141 7 T CB 0.033 68.937 68.868 0.060 0.000 1.023 7 T HN 0.689 nan 8.240 nan 0.000 0.533 8 K N 3.407 123.694 120.400 -0.189 0.000 2.432 8 K HA 0.028 4.272 4.320 -0.126 0.000 0.196 8 K C 0.433 176.853 176.600 -0.299 0.000 1.038 8 K CA 0.523 56.651 56.287 -0.264 0.000 0.986 8 K CB 0.036 32.334 32.500 -0.338 0.000 0.782 8 K HN 0.622 nan 8.250 nan 0.000 0.485 9 H N 1.362 120.431 119.070 -0.002 0.000 2.487 9 H HA 0.172 4.649 4.556 -0.132 0.000 0.333 9 H C 0.494 175.822 175.328 -0.001 0.000 1.114 9 H CA -0.374 55.674 56.048 -0.000 0.000 1.310 9 H CB 1.788 31.550 29.762 0.001 0.000 1.462 9 H HN 0.121 nan 8.280 nan 0.000 0.516 10 E N 1.427 121.698 120.200 0.119 0.000 2.166 10 E HA -0.043 4.231 4.350 -0.126 0.000 0.192 10 E C 0.723 177.361 176.600 0.063 0.000 0.967 10 E CA 0.178 56.617 56.400 0.065 0.000 0.840 10 E CB 0.331 30.055 29.700 0.040 0.000 0.795 10 E HN 0.413 nan 8.360 nan 0.000 0.470 11 S N 1.060 116.801 115.700 0.069 0.000 2.549 11 S HA 0.046 4.441 4.470 -0.126 0.000 0.283 11 S C 1.294 175.910 174.600 0.027 0.000 1.320 11 S CA -0.322 57.900 58.200 0.037 0.000 1.058 11 S CB 0.552 63.764 63.200 0.021 0.000 0.882 11 S HN 0.209 nan 8.310 nan 0.000 0.498 12 L N 4.960 126.194 121.223 0.018 0.000 2.044 12 L HA -0.035 4.229 4.340 -0.126 0.000 0.205 12 L C 2.134 179.000 176.870 -0.006 0.000 1.075 12 L CA 1.223 56.072 54.840 0.016 0.000 0.747 12 L CB -0.366 41.705 42.059 0.020 0.000 0.903 12 L HN 0.795 nan 8.230 nan 0.000 0.435 13 L N -0.316 120.899 121.223 -0.014 0.000 2.081 13 L HA -0.305 3.959 4.340 -0.126 0.000 0.212 13 L C 2.155 178.982 176.870 -0.070 0.000 1.080 13 L CA 1.447 56.269 54.840 -0.029 0.000 0.754 13 L CB -0.701 41.345 42.059 -0.021 0.000 0.893 13 L HN 0.358 nan 8.230 nan 0.000 0.433 14 D N -0.621 119.714 120.400 -0.109 0.000 2.149 14 D HA -0.154 4.410 4.640 -0.126 0.000 0.201 14 D C 2.318 178.435 176.300 -0.305 0.000 0.972 14 D CA 0.910 54.749 54.000 -0.268 0.000 0.835 14 D CB -0.063 40.532 40.800 -0.342 0.000 0.966 14 D HN 0.377 nan 8.370 nan 0.000 0.476 15 Q N -0.083 119.646 119.800 -0.118 0.000 2.124 15 Q HA -0.022 4.242 4.340 -0.126 0.000 0.202 15 Q C 2.293 178.270 176.000 -0.038 0.000 0.977 15 Q CA 0.667 56.457 55.803 -0.023 0.000 0.850 15 Q CB 0.009 28.767 28.738 0.033 0.000 0.901 15 Q HN 0.293 nan 8.270 nan 0.000 0.429 16 L N 0.322 121.521 121.223 -0.040 0.000 2.291 16 L HA -0.005 4.259 4.340 -0.126 0.000 0.214 16 L C 1.261 178.108 176.870 -0.039 0.000 1.120 16 L CA -0.271 54.552 54.840 -0.028 0.000 0.799 16 L CB -0.034 42.019 42.059 -0.009 0.000 0.925 16 L HN 0.012 nan 8.230 nan 0.000 0.446 17 S N 0.294 115.953 115.700 -0.069 0.000 2.552 17 S HA 0.114 4.508 4.470 -0.126 0.000 0.289 17 S C 0.392 174.968 174.600 -0.041 0.000 1.304 17 S CA -0.153 58.009 58.200 -0.064 0.000 1.063 17 S CB 0.402 63.540 63.200 -0.104 0.000 0.848 17 S HN 0.237 nan 8.310 nan 0.000 0.499 18 L N 4.245 125.455 121.223 -0.022 0.000 3.255 18 L HA 0.314 4.578 4.340 -0.126 0.000 0.293 18 L C 0.023 176.899 176.870 0.009 0.000 1.302 18 L CA -0.205 54.631 54.840 -0.005 0.000 0.977 18 L CB 0.213 42.267 42.059 -0.008 0.000 1.390 18 L HN 0.527 nan 8.230 nan 0.000 0.588 19 K N 0.397 120.801 120.400 0.007 0.000 2.276 19 K HA 0.491 4.735 4.320 -0.126 0.000 0.283 19 K C 1.057 177.677 176.600 0.035 0.000 1.044 19 K CA 0.447 56.747 56.287 0.022 0.000 0.944 19 K CB 1.241 33.750 32.500 0.015 0.000 1.012 19 K HN 0.250 nan 8.250 nan 0.000 0.472 20 G N 2.303 111.132 108.800 0.048 0.000 2.157 20 G HA2 -0.264 3.620 3.960 -0.126 0.000 0.248 20 G HA3 -0.264 3.620 3.960 -0.126 0.000 0.248 20 G C -0.277 174.662 174.900 0.066 0.000 0.979 20 G CA -0.044 45.090 45.100 0.056 0.000 0.650 20 G HN 0.513 nan 8.290 nan 0.000 0.529 21 K N -0.496 119.943 120.400 0.064 0.000 2.328 21 K HA 0.722 4.967 4.320 -0.126 0.000 0.246 21 K C -0.521 176.124 176.600 0.076 0.000 0.955 21 K CA -0.927 55.401 56.287 0.067 0.000 0.817 21 K CB 3.037 35.564 32.500 0.045 0.000 1.208 21 K HN 0.035 nan 8.250 nan 0.000 0.432 22 V N 2.114 122.076 119.914 0.079 0.000 2.513 22 V HA 0.463 4.507 4.120 -0.126 0.000 0.299 22 V C -0.556 175.533 176.094 -0.008 0.000 1.035 22 V CA -0.821 61.503 62.300 0.040 0.000 0.889 22 V CB 1.764 33.626 31.823 0.064 0.000 0.988 22 V HN 0.456 nan 8.190 nan 0.000 0.440 23 V N 4.404 124.262 119.914 -0.093 0.000 2.876 23 V HA 0.644 4.689 4.120 -0.126 0.000 0.312 23 V C -0.616 175.333 176.094 -0.242 0.000 1.085 23 V CA -0.766 61.470 62.300 -0.107 0.000 0.945 23 V CB 2.261 34.033 31.823 -0.085 0.000 1.017 23 V HN 0.682 nan 8.190 nan 0.000 0.428 24 V N 5.014 124.742 119.914 -0.311 0.000 2.588 24 V HA 0.812 4.856 4.120 -0.126 0.000 0.304 24 V C -1.107 174.609 176.094 -0.629 0.000 1.042 24 V CA -0.250 61.748 62.300 -0.503 0.000 0.877 24 V CB 2.009 33.470 31.823 -0.602 0.000 0.996 24 V HN 0.647 nan 8.190 nan 0.000 0.425 25 V N 5.827 125.463 119.914 -0.463 0.000 2.487 25 V HA 0.413 4.458 4.120 -0.126 0.000 0.298 25 V C 1.173 177.081 176.094 -0.310 0.000 1.028 25 V CA 0.294 62.358 62.300 -0.392 0.000 0.860 25 V CB 1.615 33.270 31.823 -0.280 0.000 0.991 25 V HN 1.027 nan 8.190 nan 0.000 0.427 26 T N 0.276 114.666 114.554 -0.272 0.000 3.067 26 T HA 0.044 4.318 4.350 -0.126 0.000 0.257 26 T C 1.737 176.402 174.700 -0.059 0.000 1.105 26 T CA 0.940 62.959 62.100 -0.134 0.000 1.104 26 T CB 0.214 69.052 68.868 -0.050 0.000 0.925 26 T HN 0.733 nan 8.240 nan 0.000 0.498 27 G N 1.715 110.472 108.800 -0.072 0.000 2.408 27 G HA2 0.319 4.203 3.960 -0.126 0.000 0.213 27 G HA3 0.319 4.203 3.960 -0.126 0.000 0.213 27 G C 1.046 175.939 174.900 -0.010 0.000 1.177 27 G CA 0.010 45.093 45.100 -0.028 0.000 0.802 27 G HN 0.811 nan 8.290 nan 0.000 0.533 28 A N 0.724 123.522 122.820 -0.036 0.000 2.513 28 A HA 0.293 4.537 4.320 -0.126 0.000 0.293 28 A C 1.408 179.011 177.584 0.032 0.000 1.260 28 A CA 1.414 53.445 52.037 -0.010 0.000 1.059 28 A CB -0.457 18.527 19.000 -0.026 0.000 0.913 28 A HN 0.679 nan 8.150 nan 0.000 0.542 29 S N 1.047 116.766 115.700 0.032 0.000 2.612 29 S HA 0.389 4.783 4.470 -0.126 0.000 0.278 29 S C 0.865 175.474 174.600 0.015 0.000 1.082 29 S CA 0.877 59.101 58.200 0.040 0.000 1.185 29 S CB -0.166 63.075 63.200 0.069 0.000 1.077 29 S HN 1.321 nan 8.310 nan 0.000 0.585 30 G N 1.334 110.144 108.800 0.016 0.000 2.820 30 G HA2 0.579 4.463 3.960 -0.126 0.000 0.291 30 G HA3 0.579 4.463 3.960 -0.126 0.000 0.291 30 G C -2.248 172.663 174.900 0.019 0.000 1.323 30 G CA -1.297 43.811 45.100 0.014 0.000 1.055 30 G HN 0.134 nan 8.290 nan 0.000 0.520 31 P HA 0.080 nan 4.420 nan 0.000 0.214 31 P C 0.600 177.921 177.300 0.035 0.000 1.162 31 P CA 1.378 64.494 63.100 0.027 0.000 0.871 31 P CB 0.179 31.895 31.700 0.027 0.000 0.783 32 K N -0.954 119.468 120.400 0.037 0.000 3.237 32 K HA 0.569 4.813 4.320 -0.126 0.000 0.197 32 K C 0.206 176.834 176.600 0.046 0.000 1.133 32 K CA -0.560 55.754 56.287 0.045 0.000 0.944 32 K CB 0.604 33.133 32.500 0.048 0.000 0.952 32 K HN -0.091 nan 8.250 nan 0.000 0.515 33 G N 0.519 109.343 108.800 0.040 0.000 2.531 33 G HA2 0.266 4.151 3.960 -0.126 0.000 0.313 33 G HA3 0.266 4.151 3.960 -0.126 0.000 0.313 33 G C 0.671 175.602 174.900 0.051 0.000 1.238 33 G CA -1.007 44.117 45.100 0.041 0.000 0.994 33 G HN 0.234 nan 8.290 nan 0.000 0.493 34 M N 0.271 119.910 119.600 0.066 0.000 2.229 34 M HA -0.009 4.396 4.480 -0.126 0.000 0.264 34 M C 2.644 178.952 176.300 0.013 0.000 1.063 34 M CA 1.610 56.976 55.300 0.110 0.000 1.114 34 M CB -0.371 32.333 32.600 0.173 0.000 1.387 34 M HN 0.641 nan 8.290 nan 0.000 0.420 35 G N 0.955 109.736 108.800 -0.031 0.000 2.484 35 G HA2 -0.225 3.659 3.960 -0.126 0.000 0.215 35 G HA3 -0.225 3.659 3.960 -0.126 0.000 0.215 35 G C 1.347 176.188 174.900 -0.099 0.000 1.219 35 G CA 0.650 45.686 45.100 -0.108 0.000 0.791 35 G HN 0.353 nan 8.290 nan 0.000 0.550 36 I N 0.730 121.279 120.570 -0.035 0.000 2.264 36 I HA -0.100 3.994 4.170 -0.126 0.000 0.248 36 I C 2.382 178.494 176.117 -0.009 0.000 1.111 36 I CA 1.303 62.595 61.300 -0.014 0.000 1.382 36 I CB -0.145 37.865 38.000 0.018 0.000 1.060 36 I HN 0.073 nan 8.210 nan 0.000 0.418 37 E N 0.526 120.730 120.200 0.007 0.000 2.150 37 E HA -0.078 4.196 4.350 -0.126 0.000 0.193 37 E C 2.252 178.855 176.600 0.006 0.000 0.985 37 E CA 1.147 57.568 56.400 0.036 0.000 0.814 37 E CB -0.380 29.370 29.700 0.082 0.000 0.752 37 E HN 0.602 nan 8.360 nan 0.000 0.466 38 A N 0.972 123.738 122.820 -0.090 0.000 1.969 38 A HA -0.015 4.229 4.320 -0.126 0.000 0.218 38 A C 2.333 179.816 177.584 -0.170 0.000 1.169 38 A CA 1.722 53.623 52.037 -0.226 0.000 0.635 38 A CB -0.325 18.217 19.000 -0.762 0.000 0.810 38 A HN 0.251 nan 8.150 nan 0.000 0.445 39 A N -0.140 122.590 122.820 -0.150 0.000 1.872 39 A HA -0.057 4.187 4.320 -0.126 0.000 0.214 39 A C 2.205 179.698 177.584 -0.151 0.000 1.187 39 A CA 1.249 53.207 52.037 -0.132 0.000 0.614 39 A CB -0.416 18.528 19.000 -0.093 0.000 0.826 39 A HN 0.503 nan 8.150 nan 0.000 0.442 40 R N -0.627 119.805 120.500 -0.113 0.000 2.091 40 R HA -0.130 4.134 4.340 -0.126 0.000 0.238 40 R C 2.352 178.421 176.300 -0.384 0.000 1.136 40 R CA 1.345 57.326 56.100 -0.199 0.000 0.959 40 R CB -0.685 29.642 30.300 0.046 0.000 0.856 40 R HN 0.533 nan 8.270 nan 0.000 0.437 41 G N 0.284 108.982 108.800 -0.169 0.000 2.418 41 G HA2 -0.270 3.614 3.960 -0.126 0.000 0.217 41 G HA3 -0.270 3.614 3.960 -0.126 0.000 0.217 41 G C 1.473 176.275 174.900 -0.163 0.000 1.158 41 G CA 0.973 45.999 45.100 -0.124 0.000 0.771 41 G HN 0.354 nan 8.290 nan 0.000 0.545 42 C N 0.825 120.036 119.300 -0.148 0.000 2.440 42 C HA 0.234 4.619 4.460 -0.126 0.000 0.278 42 C C 3.533 178.415 174.990 -0.179 0.000 1.295 42 C CA 0.737 59.682 59.018 -0.122 0.000 1.738 42 C CB -0.866 26.818 27.740 -0.093 0.000 1.987 42 C HN 0.564 nan 8.230 nan 0.000 0.492 43 A N 0.143 122.781 122.820 -0.303 0.000 1.933 43 A HA -0.220 4.024 4.320 -0.126 0.000 0.218 43 A C 2.119 179.438 177.584 -0.443 0.000 1.175 43 A CA 1.784 53.610 52.037 -0.352 0.000 0.628 43 A CB -0.650 18.078 19.000 -0.454 0.000 0.814 43 A HN 0.704 nan 8.150 nan 0.000 0.444 44 E N -0.759 119.032 120.200 -0.683 0.000 2.110 44 E HA -0.175 4.099 4.350 -0.126 0.000 0.193 44 E C 1.390 177.943 176.600 -0.078 0.000 0.988 44 E CA 1.223 57.435 56.400 -0.313 0.000 0.804 44 E CB -0.114 29.469 29.700 -0.195 0.000 0.745 44 E HN 0.454 nan 8.360 nan 0.000 0.458 45 M N -0.380 119.163 119.600 -0.096 0.000 2.686 45 M HA 0.071 4.475 4.480 -0.126 0.000 0.246 45 M C 0.950 177.236 176.300 -0.023 0.000 1.096 45 M CA 1.021 56.296 55.300 -0.041 0.000 1.076 45 M CB -0.410 32.166 32.600 -0.039 0.000 1.504 45 M HN 0.235 nan 8.290 nan 0.000 0.524 46 G N 1.455 110.244 108.800 -0.019 0.000 2.401 46 G HA2 0.010 3.894 3.960 -0.126 0.000 0.283 46 G HA3 0.010 3.894 3.960 -0.126 0.000 0.283 46 G C -0.180 174.729 174.900 0.015 0.000 1.117 46 G CA 0.159 45.268 45.100 0.015 0.000 1.051 46 G HN 0.821 nan 8.290 nan 0.000 0.510 47 A N -0.413 122.409 122.820 0.003 0.000 2.435 47 A HA 1.071 5.315 4.320 -0.126 0.000 0.304 47 A C 0.383 177.994 177.584 0.046 0.000 1.064 47 A CA 0.270 52.319 52.037 0.019 0.000 0.727 47 A CB 1.556 20.552 19.000 -0.008 0.000 1.284 47 A HN 2.211 nan 8.150 nan 0.000 0.415 48 A N 0.946 123.822 122.820 0.094 0.000 2.409 48 A HA 0.577 4.822 4.320 -0.126 0.000 0.262 48 A C -0.214 177.397 177.584 0.044 0.000 1.113 48 A CA -0.115 52.031 52.037 0.182 0.000 0.790 48 A CB -0.087 19.131 19.000 0.364 0.000 1.046 48 A HN 1.287 nan 8.150 nan 0.000 0.496 49 V N 1.246 121.179 119.914 0.032 0.000 2.680 49 V HA 0.739 4.783 4.120 -0.126 0.000 0.309 49 V C 0.285 176.256 176.094 -0.204 0.000 1.052 49 V CA -0.330 61.896 62.300 -0.122 0.000 0.908 49 V CB 1.673 33.458 31.823 -0.062 0.000 1.001 49 V HN 1.213 nan 8.190 nan 0.000 0.431 50 A N 5.813 128.430 122.820 -0.338 0.000 2.311 50 A HA 0.866 5.110 4.320 -0.126 0.000 0.306 50 A C -0.623 176.880 177.584 -0.136 0.000 1.189 50 A CA -0.494 51.402 52.037 -0.236 0.000 0.791 50 A CB 0.804 19.494 19.000 -0.517 0.000 1.172 50 A HN 0.845 nan 8.150 nan 0.000 0.481 51 I N 0.583 121.167 120.570 0.022 0.000 2.648 51 I HA 0.870 4.964 4.170 -0.126 0.000 0.304 51 I C -0.081 176.093 176.117 0.095 0.000 1.009 51 I CA -0.464 60.836 61.300 0.001 0.000 1.114 51 I CB 1.206 39.218 38.000 0.021 0.000 1.293 51 I HN 0.608 nan 8.210 nan 0.000 0.449 52 T N 2.141 116.717 114.554 0.037 0.000 2.930 52 T HA 0.799 5.073 4.350 -0.126 0.000 0.290 52 T C -0.928 173.830 174.700 0.096 0.000 1.052 52 T CA -0.497 61.624 62.100 0.036 0.000 1.017 52 T CB 1.920 70.755 68.868 -0.055 0.000 1.137 52 T HN 0.851 nan 8.240 nan 0.000 0.511 53 Y N -1.377 118.944 120.300 0.034 0.000 2.562 53 Y HA 0.825 5.299 4.550 -0.126 0.000 0.345 53 Y C 0.743 176.659 175.900 0.027 0.000 1.045 53 Y CA -1.209 56.904 58.100 0.022 0.000 1.028 53 Y CB 1.120 39.590 38.460 0.017 0.000 1.297 53 Y HN 0.738 nan 8.280 nan 0.000 0.463 54 A N 1.622 124.555 122.820 0.189 0.000 1.930 54 A HA 0.205 4.449 4.320 -0.126 0.000 0.215 54 A C 1.104 178.805 177.584 0.195 0.000 1.176 54 A CA 1.647 53.752 52.037 0.113 0.000 0.632 54 A CB -0.753 18.306 19.000 0.098 0.000 0.819 54 A HN 1.408 nan 8.150 nan 0.000 0.445 55 S N -3.080 112.832 115.700 0.353 0.000 2.923 55 S HA 0.221 4.615 4.470 -0.126 0.000 0.193 55 S C -0.007 174.690 174.600 0.162 0.000 0.775 55 S CA -0.306 58.073 58.200 0.298 0.000 1.205 55 S CB -0.678 62.611 63.200 0.149 0.000 1.330 55 S HN 0.360 nan 8.310 nan 0.000 0.555 56 R N 1.700 122.261 120.500 0.101 0.000 3.463 56 R HA 0.712 4.976 4.340 -0.126 0.000 0.303 56 R C 1.410 177.379 176.300 -0.551 0.000 1.370 56 R CA 0.483 56.499 56.100 -0.139 0.000 1.524 56 R CB -0.352 29.924 30.300 -0.041 0.000 1.389 56 R HN 0.400 nan 8.270 nan 0.000 0.640 57 A N 0.975 123.282 122.820 -0.854 0.000 1.892 57 A HA -0.272 3.972 4.320 -0.126 0.000 0.218 57 A C 1.737 179.019 177.584 -0.503 0.000 1.188 57 A CA 1.446 52.815 52.037 -1.113 0.000 0.631 57 A CB -0.176 18.480 19.000 -0.572 0.000 0.822 57 A HN 0.594 nan 8.150 nan 0.000 0.447 58 Q N -0.304 119.325 119.800 -0.284 0.000 1.998 58 Q HA -0.121 4.144 4.340 -0.126 0.000 0.209 58 Q C 2.222 178.137 176.000 -0.143 0.000 1.002 58 Q CA 2.119 57.825 55.803 -0.162 0.000 0.858 58 Q CB -1.181 27.496 28.738 -0.103 0.000 0.932 58 Q HN 0.633 nan 8.270 nan 0.000 0.416 59 G N 0.207 108.925 108.800 -0.136 0.000 2.491 59 G HA2 -0.283 3.601 3.960 -0.126 0.000 0.218 59 G HA3 -0.283 3.601 3.960 -0.126 0.000 0.218 59 G C 1.519 176.372 174.900 -0.078 0.000 1.180 59 G CA 1.427 46.476 45.100 -0.085 0.000 0.774 59 G HN 0.492 nan 8.290 nan 0.000 0.562 60 A N 0.529 123.276 122.820 -0.122 0.000 1.908 60 A HA -0.055 4.189 4.320 -0.126 0.000 0.218 60 A C 2.243 179.806 177.584 -0.035 0.000 1.181 60 A CA 2.064 54.073 52.037 -0.047 0.000 0.627 60 A CB -0.380 18.623 19.000 0.005 0.000 0.818 60 A HN 0.320 nan 8.150 nan 0.000 0.445 61 E N 0.179 120.326 120.200 -0.088 0.000 2.118 61 E HA -0.207 4.067 4.350 -0.126 0.000 0.195 61 E C 1.860 178.443 176.600 -0.028 0.000 0.992 61 E CA 1.501 57.870 56.400 -0.052 0.000 0.804 61 E CB -0.381 29.273 29.700 -0.077 0.000 0.741 61 E HN 0.806 nan 8.360 nan 0.000 0.458 62 E N 0.470 120.650 120.200 -0.033 0.000 2.106 62 E HA -0.096 4.178 4.350 -0.126 0.000 0.192 62 E C 1.906 178.507 176.600 0.003 0.000 0.984 62 E CA 0.577 56.967 56.400 -0.016 0.000 0.806 62 E CB -0.172 29.516 29.700 -0.020 0.000 0.750 62 E HN 0.345 nan 8.360 nan 0.000 0.458 63 N N 0.337 119.042 118.700 0.008 0.000 2.120 63 N HA -0.140 4.524 4.740 -0.126 0.000 0.188 63 N C 1.955 177.493 175.510 0.047 0.000 1.024 63 N CA 1.013 54.081 53.050 0.030 0.000 0.852 63 N CB 0.097 38.603 38.487 0.031 0.000 1.003 63 N HN -0.051 nan 8.380 nan 0.000 0.424 64 V N 1.909 121.848 119.914 0.042 0.000 2.255 64 V HA -0.274 3.770 4.120 -0.126 0.000 0.247 64 V C 2.151 178.276 176.094 0.053 0.000 1.051 64 V CA 1.688 64.022 62.300 0.057 0.000 1.018 64 V CB -0.506 31.346 31.823 0.048 0.000 0.641 64 V HN 0.281 nan 8.190 nan 0.000 0.445 65 K N -0.069 120.349 120.400 0.030 0.000 2.009 65 K HA -0.233 4.011 4.320 -0.126 0.000 0.210 65 K C 2.190 178.803 176.600 0.021 0.000 1.049 65 K CA 2.054 58.353 56.287 0.020 0.000 0.929 65 K CB -0.302 32.200 32.500 0.005 0.000 0.714 65 K HN 0.594 nan 8.250 nan 0.000 0.440 66 E N 0.843 121.056 120.200 0.022 0.000 2.110 66 E HA -0.174 4.100 4.350 -0.126 0.000 0.193 66 E C 2.163 178.781 176.600 0.030 0.000 0.988 66 E CA 0.833 57.240 56.400 0.011 0.000 0.804 66 E CB -0.131 29.579 29.700 0.017 0.000 0.745 66 E HN 0.247 nan 8.360 nan 0.000 0.458 67 L N 1.056 122.339 121.223 0.100 0.000 2.046 67 L HA -0.214 4.050 4.340 -0.126 0.000 0.208 67 L C 2.432 179.421 176.870 0.198 0.000 1.077 67 L CA 1.308 56.280 54.840 0.221 0.000 0.747 67 L CB -0.301 41.876 42.059 0.197 0.000 0.896 67 L HN 0.149 nan 8.230 nan 0.000 0.432 68 E N -0.025 120.241 120.200 0.110 0.000 2.028 68 E HA -0.264 4.010 4.350 -0.126 0.000 0.191 68 E C 2.117 178.737 176.600 0.034 0.000 0.988 68 E CA 1.035 57.486 56.400 0.086 0.000 0.799 68 E CB -0.064 29.674 29.700 0.063 0.000 0.755 68 E HN 0.304 nan 8.360 nan 0.000 0.447 69 K N 0.722 121.120 120.400 -0.003 0.000 2.280 69 K HA -0.131 4.113 4.320 -0.126 0.000 0.202 69 K C 2.064 178.608 176.600 -0.092 0.000 1.047 69 K CA 1.711 57.977 56.287 -0.035 0.000 0.942 69 K CB 0.046 32.525 32.500 -0.035 0.000 0.739 69 K HN 0.188 nan 8.250 nan 0.000 0.457 70 T N -3.084 111.364 114.554 -0.177 0.000 3.040 70 T HA 0.011 4.285 4.350 -0.126 0.000 0.252 70 T C 1.204 175.588 174.700 -0.527 0.000 1.064 70 T CA 0.172 62.032 62.100 -0.400 0.000 1.110 70 T CB -0.090 68.401 68.868 -0.629 0.000 0.921 70 T HN 0.163 nan 8.240 nan 0.000 0.480 71 Y N 1.261 121.572 120.300 0.019 0.000 2.481 71 Y HA 0.538 5.014 4.550 -0.122 0.000 0.247 71 Y C 1.777 177.690 175.900 0.023 0.000 1.151 71 Y CA -1.040 57.072 58.100 0.021 0.000 1.238 71 Y CB 0.104 38.579 38.460 0.024 0.000 1.179 71 Y HN 0.342 nan 8.280 nan 0.000 0.524 72 G N 2.016 110.880 108.800 0.107 0.000 2.366 72 G HA2 -0.278 3.606 3.960 -0.126 0.000 0.299 72 G HA3 -0.278 3.606 3.960 -0.126 0.000 0.299 72 G C -0.168 174.792 174.900 0.100 0.000 1.020 72 G CA 0.831 45.979 45.100 0.080 0.000 1.026 72 G HN 0.446 nan 8.290 nan 0.000 0.512 73 I N -4.152 116.494 120.570 0.127 0.000 3.042 73 I HA 0.811 4.905 4.170 -0.126 0.000 0.310 73 I C -0.091 176.101 176.117 0.125 0.000 1.117 73 I CA -2.338 59.035 61.300 0.121 0.000 1.003 73 I CB 1.639 39.717 38.000 0.130 0.000 1.228 73 I HN 0.093 nan 8.210 nan 0.000 0.443 74 K N 2.349 122.831 120.400 0.136 0.000 2.270 74 K HA 0.771 5.016 4.320 -0.126 0.000 0.276 74 K C -0.851 175.913 176.600 0.273 0.000 1.023 74 K CA -0.149 56.229 56.287 0.153 0.000 0.955 74 K CB 0.723 33.277 32.500 0.089 0.000 0.975 74 K HN 1.001 nan 8.250 nan 0.000 0.471 75 A N 3.767 126.737 122.820 0.251 0.000 2.572 75 A HA 0.592 4.836 4.320 -0.126 0.000 0.295 75 A C -1.568 176.184 177.584 0.280 0.000 1.072 75 A CA -0.802 51.404 52.037 0.282 0.000 0.691 75 A CB 1.690 20.789 19.000 0.165 0.000 1.291 75 A HN 0.723 nan 8.150 nan 0.000 0.404 76 K N 0.602 121.191 120.400 0.315 0.000 2.572 76 K HA 0.661 4.905 4.320 -0.126 0.000 0.263 76 K C -1.100 175.563 176.600 0.104 0.000 0.932 76 K CA -0.299 56.095 56.287 0.177 0.000 0.838 76 K CB 2.063 34.706 32.500 0.238 0.000 1.366 76 K HN 1.380 nan 8.250 nan 0.000 0.425 77 A N 2.661 125.455 122.820 -0.043 0.000 2.312 77 A HA 0.735 4.980 4.320 -0.126 0.000 0.328 77 A C -1.614 175.875 177.584 -0.158 0.000 1.158 77 A CA -0.333 51.746 52.037 0.069 0.000 0.821 77 A CB 0.345 19.456 19.000 0.185 0.000 1.170 77 A HN 0.561 nan 8.150 nan 0.000 0.490 78 Y N -0.101 120.222 120.300 0.037 0.000 2.553 78 Y HA 0.510 4.987 4.550 -0.122 0.000 0.347 78 Y C 0.139 175.734 175.900 -0.507 0.000 1.019 78 Y CA -0.870 57.158 58.100 -0.121 0.000 1.032 78 Y CB 2.049 40.450 38.460 -0.099 0.000 1.284 78 Y HN 0.687 nan 8.280 nan 0.000 0.466 79 K N 1.751 121.877 120.400 -0.457 0.000 2.248 79 K HA 0.625 4.869 4.320 -0.126 0.000 0.281 79 K C -1.404 175.000 176.600 -0.326 0.000 1.054 79 K CA -0.219 55.603 56.287 -0.775 0.000 0.903 79 K CB 0.584 32.785 32.500 -0.498 0.000 1.077 79 K HN 0.766 nan 8.250 nan 0.000 0.474 80 C N 4.430 123.564 119.300 -0.278 0.000 2.686 80 C HA 0.411 4.796 4.460 -0.126 0.000 0.318 80 C C -1.563 173.378 174.990 -0.082 0.000 1.160 80 C CA -0.589 58.346 59.018 -0.137 0.000 1.396 80 C CB 1.645 29.327 27.740 -0.097 0.000 1.924 80 C HN 0.797 nan 8.230 nan 0.000 0.471 81 Q N 4.285 124.049 119.800 -0.059 0.000 2.462 81 Q HA 0.189 4.453 4.340 -0.126 0.000 0.247 81 Q C 1.135 177.133 176.000 -0.003 0.000 1.044 81 Q CA -0.161 55.631 55.803 -0.019 0.000 0.803 81 Q CB 1.494 30.224 28.738 -0.014 0.000 1.190 81 Q HN 0.931 nan 8.270 nan 0.000 0.507 82 V N -0.095 119.836 119.914 0.028 0.000 2.469 82 V HA -0.248 3.796 4.120 -0.126 0.000 0.251 82 V C 1.384 177.588 176.094 0.184 0.000 1.064 82 V CA 2.185 64.532 62.300 0.078 0.000 1.066 82 V CB -0.539 31.328 31.823 0.073 0.000 0.667 82 V HN 0.598 nan 8.190 nan 0.000 0.461 83 D N 1.145 121.619 120.400 0.124 0.000 2.351 83 D HA -0.091 4.473 4.640 -0.126 0.000 0.216 83 D C 1.274 177.697 176.300 0.205 0.000 0.968 83 D CA 1.170 55.269 54.000 0.165 0.000 0.899 83 D CB -0.060 40.765 40.800 0.041 0.000 0.907 83 D HN 0.618 nan 8.370 nan 0.000 0.514 84 S N -0.702 115.031 115.700 0.054 0.000 2.530 84 S HA 0.181 4.576 4.470 -0.126 0.000 0.322 84 S C 0.256 174.627 174.600 -0.382 0.000 1.085 84 S CA -0.863 57.271 58.200 -0.109 0.000 1.096 84 S CB 0.804 63.963 63.200 -0.069 0.000 0.988 84 S HN 0.116 nan 8.310 nan 0.000 0.466 85 Y N 4.640 124.432 120.300 -0.847 0.000 2.256 85 Y HA -0.079 4.392 4.550 -0.130 0.000 0.288 85 Y C 1.919 177.605 175.900 -0.356 0.000 1.155 85 Y CA 2.018 59.622 58.100 -0.828 0.000 1.203 85 Y CB 0.040 38.117 38.460 -0.637 0.000 0.980 85 Y HN 0.710 nan 8.280 nan 0.000 0.530 86 E N -0.652 119.351 120.200 -0.328 0.000 2.072 86 E HA -0.193 4.082 4.350 -0.126 0.000 0.191 86 E C 2.485 178.906 176.600 -0.299 0.000 0.985 86 E CA 1.188 57.418 56.400 -0.284 0.000 0.801 86 E CB -0.780 28.846 29.700 -0.124 0.000 0.750 86 E HN 0.390 nan 8.360 nan 0.000 0.452 87 S N 0.042 115.597 115.700 -0.241 0.000 2.370 87 S HA -0.164 4.230 4.470 -0.126 0.000 0.226 87 S C 2.191 176.651 174.600 -0.232 0.000 1.033 87 S CA 1.406 59.493 58.200 -0.188 0.000 1.011 87 S CB -0.262 62.860 63.200 -0.130 0.000 0.852 87 S HN 0.357 nan 8.310 nan 0.000 0.457 88 C N 1.040 120.149 119.300 -0.319 0.000 2.466 88 C HA 0.044 4.428 4.460 -0.126 0.000 0.278 88 C C 2.631 177.377 174.990 -0.406 0.000 1.288 88 C CA 0.844 59.671 59.018 -0.319 0.000 1.722 88 C CB -1.400 26.146 27.740 -0.323 0.000 2.017 88 C HN 0.776 nan 8.230 nan 0.000 0.488 89 E N 1.334 121.157 120.200 -0.628 0.000 2.118 89 E HA -0.282 3.992 4.350 -0.126 0.000 0.195 89 E C 2.176 178.591 176.600 -0.308 0.000 0.992 89 E CA 1.342 57.423 56.400 -0.532 0.000 0.804 89 E CB -0.162 29.153 29.700 -0.642 0.000 0.741 89 E HN 0.609 nan 8.360 nan 0.000 0.458 90 K N 0.232 120.473 120.400 -0.265 0.000 2.025 90 K HA -0.173 4.071 4.320 -0.126 0.000 0.207 90 K C 2.346 178.846 176.600 -0.166 0.000 1.049 90 K CA 1.128 57.311 56.287 -0.173 0.000 0.933 90 K CB -0.223 32.197 32.500 -0.134 0.000 0.714 90 K HN 0.164 nan 8.250 nan 0.000 0.438 91 L N 1.155 122.266 121.223 -0.186 0.000 2.013 91 L HA -0.200 4.064 4.340 -0.126 0.000 0.212 91 L C 1.959 178.674 176.870 -0.259 0.000 1.073 91 L CA 1.681 56.390 54.840 -0.219 0.000 0.753 91 L CB -0.601 41.360 42.059 -0.164 0.000 0.890 91 L HN 0.026 nan 8.230 nan 0.000 0.432 92 V N 0.078 119.863 119.914 -0.216 0.000 2.295 92 V HA -0.328 3.717 4.120 -0.126 0.000 0.246 92 V C 2.675 178.633 176.094 -0.227 0.000 1.049 92 V CA 2.243 64.408 62.300 -0.225 0.000 1.024 92 V CB -0.896 30.784 31.823 -0.237 0.000 0.648 92 V HN 0.594 nan 8.190 nan 0.000 0.447 93 K N 0.026 120.315 120.400 -0.185 0.000 2.044 93 K HA -0.262 3.983 4.320 -0.126 0.000 0.210 93 K C 1.873 178.413 176.600 -0.100 0.000 1.049 93 K CA 2.169 58.375 56.287 -0.134 0.000 0.927 93 K CB -0.301 32.135 32.500 -0.107 0.000 0.713 93 K HN 0.508 nan 8.250 nan 0.000 0.443 94 D N 0.265 120.604 120.400 -0.102 0.000 2.097 94 D HA -0.144 4.420 4.640 -0.126 0.000 0.195 94 D C 2.086 178.371 176.300 -0.025 0.000 0.989 94 D CA 1.228 55.216 54.000 -0.021 0.000 0.827 94 D CB -0.330 40.494 40.800 0.040 0.000 0.966 94 D HN 0.077 nan 8.370 nan 0.000 0.456 95 V N 1.241 121.016 119.914 -0.231 0.000 2.287 95 V HA -0.210 3.834 4.120 -0.126 0.000 0.248 95 V C 2.738 178.848 176.094 0.026 0.000 1.053 95 V CA 1.119 63.322 62.300 -0.161 0.000 1.027 95 V CB -0.510 31.081 31.823 -0.387 0.000 0.646 95 V HN 0.043 nan 8.190 nan 0.000 0.447 96 V N 0.263 120.115 119.914 -0.104 0.000 2.568 96 V HA -0.251 3.793 4.120 -0.126 0.000 0.253 96 V C 2.570 178.677 176.094 0.021 0.000 1.072 96 V CA 1.855 64.102 62.300 -0.088 0.000 1.084 96 V CB -1.118 30.568 31.823 -0.229 0.000 0.676 96 V HN 0.566 nan 8.190 nan 0.000 0.469 97 A N 0.017 122.856 122.820 0.031 0.000 1.872 97 A HA -0.156 4.088 4.320 -0.126 0.000 0.214 97 A C 2.011 179.636 177.584 0.069 0.000 1.187 97 A CA 1.691 53.756 52.037 0.046 0.000 0.614 97 A CB -0.395 18.628 19.000 0.039 0.000 0.826 97 A HN 0.543 nan 8.150 nan 0.000 0.442 98 D N -1.063 119.417 120.400 0.134 0.000 2.162 98 D HA 0.008 4.572 4.640 -0.126 0.000 0.205 98 D C 1.284 177.525 176.300 -0.098 0.000 0.964 98 D CA 1.006 55.034 54.000 0.047 0.000 0.847 98 D CB -0.290 40.593 40.800 0.139 0.000 0.988 98 D HN 0.529 nan 8.370 nan 0.000 0.480 99 F N -0.218 119.756 119.950 0.040 0.000 2.746 99 F HA 0.271 4.724 4.527 -0.124 0.000 0.297 99 F C 1.939 177.758 175.800 0.032 0.000 1.113 99 F CA 0.289 58.311 58.000 0.037 0.000 1.367 99 F CB 0.629 39.649 39.000 0.034 0.000 1.111 99 F HN 0.049 nan 8.300 nan 0.000 0.590 100 G N 0.742 109.648 108.800 0.176 0.000 2.179 100 G HA2 -0.245 3.639 3.960 -0.126 0.000 0.260 100 G HA3 -0.245 3.639 3.960 -0.126 0.000 0.260 100 G C 0.068 175.058 174.900 0.151 0.000 0.977 100 G CA 0.455 45.630 45.100 0.124 0.000 0.641 100 G HN 0.516 nan 8.290 nan 0.000 0.533 101 Q N -1.687 118.213 119.800 0.165 0.000 3.083 101 Q HA 0.579 4.843 4.340 -0.126 0.000 0.310 101 Q C -1.898 174.211 176.000 0.182 0.000 0.880 101 Q CA -1.028 54.920 55.803 0.243 0.000 0.809 101 Q CB 0.522 29.429 28.738 0.282 0.000 1.596 101 Q HN 0.680 nan 8.270 nan 0.000 0.487 102 I N 1.264 122.035 120.570 0.336 0.000 2.534 102 I HA 0.274 4.369 4.170 -0.126 0.000 0.286 102 I C -0.418 175.968 176.117 0.448 0.000 1.094 102 I CA -0.627 60.846 61.300 0.287 0.000 1.055 102 I CB 1.885 40.025 38.000 0.233 0.000 1.225 102 I HN 0.685 nan 8.210 nan 0.000 0.435 103 D N 4.356 124.908 120.400 0.253 0.000 2.262 103 D HA 0.192 4.756 4.640 -0.126 0.000 0.212 103 D C 0.602 176.954 176.300 0.086 0.000 0.964 103 D CA 0.684 54.754 54.000 0.117 0.000 0.875 103 D CB 1.052 41.886 40.800 0.056 0.000 0.996 103 D HN 0.543 nan 8.370 nan 0.000 0.497 104 A N 0.451 123.400 122.820 0.215 0.000 2.455 104 A HA 0.551 4.795 4.320 -0.126 0.000 0.300 104 A C -1.804 175.983 177.584 0.338 0.000 1.040 104 A CA -0.552 51.646 52.037 0.267 0.000 0.697 104 A CB 1.526 20.602 19.000 0.127 0.000 1.265 104 A HN 0.072 nan 8.150 nan 0.000 0.407 105 F N 2.345 122.467 119.950 0.286 0.000 2.493 105 F HA 0.696 5.140 4.527 -0.138 0.000 0.329 105 F C -1.158 174.706 175.800 0.106 0.000 1.126 105 F CA -0.742 57.343 58.000 0.142 0.000 0.937 105 F CB 1.419 40.479 39.000 0.100 0.000 1.146 105 F HN 0.368 nan 8.300 nan 0.000 0.442 106 I N 5.991 126.506 120.570 -0.091 0.000 2.328 106 I HA 0.419 4.513 4.170 -0.126 0.000 0.287 106 I C -0.009 176.115 176.117 0.013 0.000 1.012 106 I CA -0.404 60.900 61.300 0.007 0.000 1.195 106 I CB 1.279 39.167 38.000 -0.187 0.000 1.350 106 I HN 0.621 nan 8.210 nan 0.000 0.464 107 A N 6.064 129.037 122.820 0.255 0.000 2.320 107 A HA 0.570 4.814 4.320 -0.126 0.000 0.287 107 A C 0.067 177.726 177.584 0.125 0.000 1.181 107 A CA -0.289 51.904 52.037 0.259 0.000 0.831 107 A CB 0.133 19.284 19.000 0.252 0.000 1.102 107 A HN 0.809 nan 8.150 nan 0.000 0.513 108 N N 1.230 119.977 118.700 0.079 0.000 2.599 108 N HA 0.506 5.170 4.740 -0.126 0.000 0.283 108 N C -1.323 174.216 175.510 0.049 0.000 1.160 108 N CA -0.052 53.031 53.050 0.056 0.000 0.869 108 N CB 1.242 39.734 38.487 0.007 0.000 1.448 108 N HN 0.799 nan 8.380 nan 0.000 0.535 109 A N 2.427 125.280 122.820 0.056 0.000 2.611 109 A HA 0.562 4.806 4.320 -0.126 0.000 0.282 109 A C -0.410 177.211 177.584 0.061 0.000 1.114 109 A CA -0.550 51.517 52.037 0.049 0.000 0.800 109 A CB 0.798 19.823 19.000 0.041 0.000 1.325 109 A HN 0.547 nan 8.150 nan 0.000 0.411 110 G N 1.189 110.035 108.800 0.077 0.000 2.335 110 G HA2 0.646 4.530 3.960 -0.126 0.000 0.314 110 G HA3 0.646 4.530 3.960 -0.126 0.000 0.314 110 G C -0.026 174.935 174.900 0.101 0.000 1.129 110 G CA 0.268 45.444 45.100 0.127 0.000 0.912 110 G HN 1.669 nan 8.290 nan 0.000 0.443 111 A N 3.327 126.235 122.820 0.146 0.000 2.664 111 A HA 0.626 4.870 4.320 -0.126 0.000 0.338 111 A C 0.786 178.441 177.584 0.117 0.000 1.280 111 A CA -0.437 51.668 52.037 0.113 0.000 0.809 111 A CB -0.245 18.797 19.000 0.069 0.000 1.114 111 A HN 1.140 nan 8.150 nan 0.000 0.479 112 T N -0.019 114.515 114.554 -0.034 0.000 2.939 112 T HA 0.408 4.682 4.350 -0.126 0.000 0.319 112 T C 0.468 175.136 174.700 -0.053 0.000 1.082 112 T CA 0.337 62.309 62.100 -0.213 0.000 1.133 112 T CB 0.709 69.447 68.868 -0.217 0.000 1.019 112 T HN 1.417 nan 8.240 nan 0.000 0.548 113 A N 2.308 125.088 122.820 -0.068 0.000 2.312 113 A HA 0.530 4.774 4.320 -0.126 0.000 0.326 113 A C 0.970 178.572 177.584 0.029 0.000 1.172 113 A CA -0.669 51.394 52.037 0.043 0.000 0.821 113 A CB 0.681 19.747 19.000 0.110 0.000 1.166 113 A HN 0.945 nan 8.150 nan 0.000 0.493 114 D N 0.278 120.711 120.400 0.055 0.000 2.363 114 D HA 0.163 4.728 4.640 -0.126 0.000 0.214 114 D C 0.217 176.556 176.300 0.065 0.000 1.093 114 D CA 0.766 54.797 54.000 0.052 0.000 0.837 114 D CB -0.060 40.768 40.800 0.045 0.000 0.948 114 D HN 0.650 nan 8.370 nan 0.000 0.507 115 S N -1.915 113.836 115.700 0.085 0.000 2.663 115 S HA 0.519 4.913 4.470 -0.126 0.000 0.264 115 S C -0.051 174.621 174.600 0.120 0.000 1.112 115 S CA -0.632 57.622 58.200 0.090 0.000 0.823 115 S CB 0.788 64.036 63.200 0.080 0.000 1.111 115 S HN 0.172 nan 8.310 nan 0.000 0.476 116 G N -0.007 108.860 108.800 0.111 0.000 2.580 116 G HA2 0.513 4.397 3.960 -0.126 0.000 0.278 116 G HA3 0.513 4.397 3.960 -0.126 0.000 0.278 116 G C 1.154 176.136 174.900 0.137 0.000 1.212 116 G CA -0.588 44.589 45.100 0.127 0.000 0.939 116 G HN 1.512 nan 8.290 nan 0.000 0.513 117 I N -1.890 118.764 120.570 0.141 0.000 2.700 117 I HA -0.023 4.071 4.170 -0.126 0.000 0.261 117 I C 1.743 177.887 176.117 0.044 0.000 1.219 117 I CA 0.830 62.193 61.300 0.104 0.000 1.463 117 I CB -0.143 37.857 38.000 0.001 0.000 1.092 117 I HN 0.231 nan 8.210 nan 0.000 0.452 118 L N 0.960 122.209 121.223 0.044 0.000 2.249 118 L HA 0.037 4.301 4.340 -0.126 0.000 0.207 118 L C 1.979 178.870 176.870 0.035 0.000 1.090 118 L CA 1.521 56.377 54.840 0.026 0.000 0.802 118 L CB -0.678 41.394 42.059 0.023 0.000 0.947 118 L HN 0.229 nan 8.230 nan 0.000 0.453 119 D N -0.772 119.657 120.400 0.050 0.000 2.240 119 D HA 0.049 4.613 4.640 -0.126 0.000 0.206 119 D C 1.136 177.470 176.300 0.057 0.000 0.963 119 D CA 0.699 54.727 54.000 0.048 0.000 0.863 119 D CB 0.162 40.991 40.800 0.048 0.000 0.973 119 D HN 0.268 nan 8.370 nan 0.000 0.501 120 G N 0.595 109.442 108.800 0.079 0.000 2.507 120 G HA2 0.356 4.240 3.960 -0.126 0.000 0.271 120 G HA3 0.356 4.240 3.960 -0.126 0.000 0.271 120 G C 0.244 175.198 174.900 0.090 0.000 1.189 120 G CA -0.267 44.890 45.100 0.096 0.000 0.859 120 G HN 0.144 nan 8.290 nan 0.000 0.542 121 S N -0.575 115.181 115.700 0.094 0.000 2.693 121 S HA 0.275 4.669 4.470 -0.126 0.000 0.276 121 S C 1.391 176.065 174.600 0.122 0.000 1.192 121 S CA -0.427 57.823 58.200 0.083 0.000 0.994 121 S CB 1.516 64.757 63.200 0.067 0.000 1.012 121 S HN 0.362 nan 8.310 nan 0.000 0.550 122 V N 1.266 121.236 119.914 0.094 0.000 2.392 122 V HA -0.165 3.880 4.120 -0.126 0.000 0.249 122 V C 2.665 178.875 176.094 0.194 0.000 1.059 122 V CA 2.192 64.564 62.300 0.121 0.000 1.051 122 V CB -1.297 30.563 31.823 0.062 0.000 0.658 122 V HN 0.906 nan 8.190 nan 0.000 0.455 123 E N 0.272 120.558 120.200 0.142 0.000 2.058 123 E HA -0.227 4.048 4.350 -0.126 0.000 0.194 123 E C 2.392 179.097 176.600 0.175 0.000 0.997 123 E CA 1.384 57.869 56.400 0.142 0.000 0.801 123 E CB -0.371 29.384 29.700 0.092 0.000 0.746 123 E HN 0.600 nan 8.360 nan 0.000 0.450 124 A N 1.941 124.857 122.820 0.161 0.000 1.892 124 A HA -0.220 4.025 4.320 -0.126 0.000 0.218 124 A C 1.955 179.671 177.584 0.221 0.000 1.188 124 A CA 1.466 53.600 52.037 0.162 0.000 0.631 124 A CB -1.132 17.951 19.000 0.138 0.000 0.822 124 A HN 0.624 nan 8.150 nan 0.000 0.447 125 W N 1.299 122.648 121.300 0.081 0.000 2.333 125 W HA -0.206 4.379 4.660 -0.125 0.000 0.316 125 W C 1.627 178.193 176.519 0.078 0.000 1.215 125 W CA 2.057 59.447 57.345 0.074 0.000 1.278 125 W CB -0.665 28.825 29.460 0.050 0.000 1.154 125 W HN 0.396 nan 8.180 nan 0.000 0.486 126 N N -0.300 118.573 118.700 0.287 0.000 2.149 126 N HA -0.247 4.417 4.740 -0.126 0.000 0.188 126 N C 1.845 177.384 175.510 0.048 0.000 1.019 126 N CA 1.818 54.964 53.050 0.161 0.000 0.857 126 N CB -1.366 37.248 38.487 0.212 0.000 0.997 126 N HN 0.405 nan 8.380 nan 0.000 0.426 127 H N 0.880 119.957 119.070 0.012 0.000 2.293 127 H HA -0.026 4.455 4.556 -0.125 0.000 0.300 127 H C 1.820 177.121 175.328 -0.045 0.000 1.082 127 H CA 1.466 57.516 56.048 0.002 0.000 1.308 127 H CB 0.051 29.829 29.762 0.026 0.000 1.375 127 H HN -0.069 nan 8.280 nan 0.000 0.495 128 V N 0.773 120.668 119.914 -0.032 0.000 2.287 128 V HA -0.242 3.802 4.120 -0.126 0.000 0.248 128 V C 3.003 178.953 176.094 -0.240 0.000 1.053 128 V CA 1.545 63.779 62.300 -0.111 0.000 1.027 128 V CB -0.716 31.050 31.823 -0.094 0.000 0.646 128 V HN 0.239 nan 8.190 nan 0.000 0.447 129 V N -0.336 119.361 119.914 -0.361 0.000 2.295 129 V HA -0.305 3.740 4.120 -0.126 0.000 0.246 129 V C 2.491 178.458 176.094 -0.212 0.000 1.049 129 V CA 2.253 64.342 62.300 -0.352 0.000 1.024 129 V CB -0.736 30.826 31.823 -0.434 0.000 0.648 129 V HN 0.549 nan 8.190 nan 0.000 0.447 130 Q N 0.103 119.800 119.800 -0.172 0.000 2.096 130 Q HA -0.155 4.109 4.340 -0.126 0.000 0.204 130 Q C 1.997 177.919 176.000 -0.129 0.000 0.982 130 Q CA 2.251 57.985 55.803 -0.115 0.000 0.850 130 Q CB -0.458 28.236 28.738 -0.073 0.000 0.901 130 Q HN 0.485 nan 8.270 nan 0.000 0.422 131 V N 0.537 120.327 119.914 -0.208 0.000 2.379 131 V HA -0.139 3.906 4.120 -0.126 0.000 0.243 131 V C 1.589 177.625 176.094 -0.097 0.000 1.035 131 V CA 1.896 64.099 62.300 -0.161 0.000 1.035 131 V CB -0.466 31.209 31.823 -0.246 0.000 0.673 131 V HN 0.329 nan 8.190 nan 0.000 0.457 132 D N -0.228 120.103 120.400 -0.116 0.000 2.120 132 D HA -0.055 4.509 4.640 -0.126 0.000 0.202 132 D C 1.838 178.065 176.300 -0.122 0.000 0.972 132 D CA 0.993 54.931 54.000 -0.103 0.000 0.837 132 D CB -0.031 40.690 40.800 -0.131 0.000 0.989 132 D HN 0.299 nan 8.370 nan 0.000 0.469 133 L N 1.147 122.280 121.223 -0.149 0.000 2.115 133 L HA 0.059 4.323 4.340 -0.126 0.000 0.200 133 L C 1.500 178.314 176.870 -0.093 0.000 1.094 133 L CA 1.391 56.151 54.840 -0.132 0.000 0.769 133 L CB -0.843 41.121 42.059 -0.159 0.000 0.931 133 L HN -0.180 nan 8.230 nan 0.000 0.455 134 N N 0.456 119.085 118.700 -0.119 0.000 2.272 134 N HA -0.137 4.527 4.740 -0.126 0.000 0.185 134 N C 1.719 177.058 175.510 -0.284 0.000 1.014 134 N CA 1.303 54.263 53.050 -0.151 0.000 0.870 134 N CB -0.814 37.569 38.487 -0.172 0.000 0.975 134 N HN 0.591 nan 8.380 nan 0.000 0.433 135 G N 0.299 109.022 108.800 -0.128 0.000 2.421 135 G HA2 -0.232 3.652 3.960 -0.126 0.000 0.216 135 G HA3 -0.232 3.652 3.960 -0.126 0.000 0.216 135 G C 1.595 176.495 174.900 -0.000 0.000 1.171 135 G CA 1.422 46.513 45.100 -0.015 0.000 0.775 135 G HN 0.276 nan 8.290 nan 0.000 0.543 136 T N 1.010 115.557 114.554 -0.011 0.000 2.746 136 T HA -0.135 4.140 4.350 -0.126 0.000 0.267 136 T C 1.934 176.634 174.700 -0.000 0.000 1.039 136 T CA 1.210 63.313 62.100 0.006 0.000 1.142 136 T CB -0.293 68.570 68.868 -0.008 0.000 0.866 136 T HN 0.294 nan 8.240 nan 0.000 0.444 137 F N 2.323 122.195 119.950 -0.129 0.000 2.134 137 F HA -0.184 4.267 4.527 -0.127 0.000 0.299 137 F C 2.273 178.079 175.800 0.010 0.000 1.097 137 F CA 1.346 59.275 58.000 -0.117 0.000 1.264 137 F CB -0.656 38.224 39.000 -0.199 0.000 1.001 137 F HN 0.203 nan 8.300 nan 0.000 0.479 138 H N -0.518 118.311 119.070 -0.403 0.000 2.353 138 H HA -0.136 4.343 4.556 -0.128 0.000 0.300 138 H C 2.604 177.777 175.328 -0.257 0.000 1.090 138 H CA 1.677 57.527 56.048 -0.330 0.000 1.327 138 H CB -1.184 28.547 29.762 -0.052 0.000 1.383 138 H HN 0.373 nan 8.280 nan 0.000 0.508 139 C N 0.564 119.793 119.300 -0.118 0.000 2.440 139 C HA 0.048 4.432 4.460 -0.126 0.000 0.278 139 C C 3.074 177.781 174.990 -0.472 0.000 1.295 139 C CA 0.607 59.416 59.018 -0.349 0.000 1.738 139 C CB -0.994 26.601 27.740 -0.243 0.000 1.987 139 C HN 0.630 nan 8.230 nan 0.000 0.492 140 A N 0.895 123.577 122.820 -0.229 0.000 1.858 140 A HA -0.233 4.011 4.320 -0.126 0.000 0.216 140 A C 2.206 179.838 177.584 0.080 0.000 1.190 140 A CA 2.095 54.118 52.037 -0.024 0.000 0.617 140 A CB -0.612 18.391 19.000 0.005 0.000 0.827 140 A HN 0.657 nan 8.150 nan 0.000 0.443 141 K N -0.359 120.010 120.400 -0.052 0.000 2.026 141 K HA -0.078 4.166 4.320 -0.126 0.000 0.208 141 K C 2.175 178.790 176.600 0.024 0.000 1.048 141 K CA 1.340 57.615 56.287 -0.020 0.000 0.929 141 K CB -0.398 31.981 32.500 -0.201 0.000 0.713 141 K HN 0.335 nan 8.250 nan 0.000 0.439 142 A N 0.809 123.642 122.820 0.022 0.000 1.859 142 A HA -0.179 4.065 4.320 -0.126 0.000 0.217 142 A C 2.279 179.734 177.584 -0.216 0.000 1.198 142 A CA 2.031 54.017 52.037 -0.084 0.000 0.629 142 A CB -1.071 17.738 19.000 -0.318 0.000 0.830 142 A HN 0.265 nan 8.150 nan 0.000 0.446 143 V N -0.030 119.609 119.914 -0.457 0.000 2.809 143 V HA -0.018 4.026 4.120 -0.126 0.000 0.256 143 V C 2.387 178.005 176.094 -0.793 0.000 1.080 143 V CA 1.939 63.853 62.300 -0.644 0.000 1.102 143 V CB -0.764 30.489 31.823 -0.950 0.000 0.705 143 V HN 0.610 nan 8.190 nan 0.000 0.475 144 G N -1.122 107.278 108.800 -0.667 0.000 2.440 144 G HA2 -0.285 3.599 3.960 -0.126 0.000 0.218 144 G HA3 -0.285 3.599 3.960 -0.126 0.000 0.218 144 G C 1.415 175.897 174.900 -0.696 0.000 1.154 144 G CA 1.029 45.533 45.100 -0.992 0.000 0.767 144 G HN 0.612 nan 8.290 nan 0.000 0.552 145 H N -0.466 118.394 119.070 -0.350 0.000 2.387 145 H HA -0.122 4.361 4.556 -0.122 0.000 0.299 145 H C 2.309 177.500 175.328 -0.229 0.000 1.099 145 H CA 1.747 57.642 56.048 -0.255 0.000 1.315 145 H CB -0.308 29.373 29.762 -0.136 0.000 1.380 145 H HN 0.543 nan 8.280 nan 0.000 0.513 146 H N 0.211 119.168 119.070 -0.188 0.000 2.326 146 H HA -0.104 4.381 4.556 -0.119 0.000 0.301 146 H C 1.897 177.216 175.328 -0.015 0.000 1.081 146 H CA 1.297 57.274 56.048 -0.119 0.000 1.334 146 H CB -0.285 29.396 29.762 -0.135 0.000 1.385 146 H HN 0.041 nan 8.280 nan 0.000 0.504 147 F N 1.294 121.079 119.950 -0.274 0.000 2.095 147 F HA -0.112 4.461 4.527 0.076 0.000 0.298 147 F C 2.601 178.139 175.800 -0.437 0.000 1.104 147 F CA 1.554 59.394 58.000 -0.266 0.000 1.232 147 F CB -1.016 37.920 39.000 -0.107 0.000 0.987 147 F HN 0.226 nan 8.300 nan 0.000 0.475 148 K N 0.440 120.459 120.400 -0.635 0.000 2.103 148 K HA -0.204 4.040 4.320 -0.126 0.000 0.207 148 K C 1.918 178.152 176.600 -0.610 0.000 1.048 148 K CA 1.700 57.215 56.287 -1.288 0.000 0.930 148 K CB -0.160 31.545 32.500 -1.325 0.000 0.716 148 K HN 0.254 nan 8.250 nan 0.000 0.444 149 E N -0.327 119.644 120.200 -0.381 0.000 2.208 149 E HA -0.108 4.167 4.350 -0.126 0.000 0.193 149 E C 1.812 178.279 176.600 -0.222 0.000 0.988 149 E CA 0.704 56.955 56.400 -0.249 0.000 0.828 149 E CB 0.233 29.832 29.700 -0.169 0.000 0.763 149 E HN 0.253 nan 8.360 nan 0.000 0.478 150 R N -0.926 119.418 120.500 -0.260 0.000 2.280 150 R HA 0.081 4.345 4.340 -0.126 0.000 0.195 150 R C 1.151 177.382 176.300 -0.115 0.000 0.935 150 R CA 0.543 56.530 56.100 -0.188 0.000 1.033 150 R CB 0.668 30.828 30.300 -0.233 0.000 0.964 150 R HN 0.177 nan 8.270 nan 0.000 0.489 151 G N 1.627 110.359 108.800 -0.114 0.000 2.179 151 G HA2 -0.288 3.596 3.960 -0.126 0.000 0.257 151 G HA3 -0.288 3.596 3.960 -0.126 0.000 0.257 151 G C 0.057 174.977 174.900 0.034 0.000 1.010 151 G CA 1.072 46.169 45.100 -0.005 0.000 0.736 151 G HN 0.415 nan 8.290 nan 0.000 0.513 152 T N -1.637 112.905 114.554 -0.020 0.000 3.097 152 T HA 0.773 5.047 4.350 -0.126 0.000 0.332 152 T C -0.195 174.294 174.700 -0.351 0.000 1.269 152 T CA 0.858 62.895 62.100 -0.105 0.000 1.076 152 T CB 1.351 70.161 68.868 -0.096 0.000 1.209 152 T HN 1.971 nan 8.240 nan 0.000 0.474 153 G N 1.262 109.726 108.800 -0.561 0.000 2.368 153 G HA2 0.552 4.436 3.960 -0.126 0.000 0.293 153 G HA3 0.552 4.436 3.960 -0.126 0.000 0.293 153 G C -1.531 172.898 174.900 -0.785 0.000 1.467 153 G CA -0.099 44.100 45.100 -1.502 0.000 0.804 153 G HN 0.979 nan 8.290 nan 0.000 0.535 154 S N -0.483 114.832 115.700 -0.642 0.000 2.706 154 S HA 0.541 4.935 4.470 -0.126 0.000 0.270 154 S C -1.415 173.371 174.600 0.310 0.000 1.163 154 S CA -0.530 57.652 58.200 -0.030 0.000 1.042 154 S CB 1.026 64.218 63.200 -0.012 0.000 1.079 154 S HN 1.352 nan 8.310 nan 0.000 0.474 155 L N 5.980 127.440 121.223 0.395 0.000 2.317 155 L HA 0.845 5.109 4.340 -0.126 0.000 0.281 155 L C -1.292 175.697 176.870 0.198 0.000 1.024 155 L CA -0.279 54.808 54.840 0.412 0.000 0.810 155 L CB 1.683 44.009 42.059 0.445 0.000 1.240 155 L HN 0.450 nan 8.230 nan 0.000 0.427 156 V N 6.906 126.948 119.914 0.213 0.000 2.419 156 V HA 0.374 4.418 4.120 -0.126 0.000 0.287 156 V C -0.179 176.009 176.094 0.157 0.000 1.017 156 V CA -0.644 61.732 62.300 0.127 0.000 0.844 156 V CB 1.283 33.254 31.823 0.247 0.000 1.011 156 V HN 0.713 nan 8.190 nan 0.000 0.429 157 I N 1.798 122.404 120.570 0.060 0.000 2.385 157 I HA 0.565 4.660 4.170 -0.126 0.000 0.294 157 I C 0.060 176.222 176.117 0.075 0.000 0.988 157 I CA 0.052 61.397 61.300 0.075 0.000 1.265 157 I CB 1.616 39.620 38.000 0.008 0.000 1.388 157 I HN 0.461 nan 8.210 nan 0.000 0.480 158 T N 7.237 121.865 114.554 0.122 0.000 2.794 158 T HA 0.559 4.833 4.350 -0.126 0.000 0.304 158 T C 0.896 175.620 174.700 0.040 0.000 0.973 158 T CA -0.157 62.018 62.100 0.125 0.000 0.972 158 T CB 0.708 69.705 68.868 0.215 0.000 0.952 158 T HN 0.851 nan 8.240 nan 0.000 0.509 159 A N 3.317 126.136 122.820 -0.003 0.000 3.983 159 A HA 0.846 5.091 4.320 -0.126 0.000 0.161 159 A C 0.776 178.330 177.584 -0.049 0.000 1.632 159 A CA -0.243 51.761 52.037 -0.055 0.000 1.257 159 A CB -0.052 18.906 19.000 -0.069 0.000 1.295 159 A HN 0.764 nan 8.150 nan 0.000 0.522 160 S N -3.336 112.338 115.700 -0.042 0.000 2.680 160 S HA 0.259 4.653 4.470 -0.126 0.000 0.284 160 S C 0.393 175.020 174.600 0.046 0.000 1.055 160 S CA 0.223 58.407 58.200 -0.027 0.000 0.849 160 S CB -0.061 63.104 63.200 -0.058 0.000 1.068 160 S HN 1.176 nan 8.310 nan 0.000 0.453 161 M N 1.992 121.596 119.600 0.006 0.000 2.358 161 M HA 0.117 4.521 4.480 -0.126 0.000 0.264 161 M C 1.356 177.708 176.300 0.086 0.000 1.064 161 M CA 2.025 57.369 55.300 0.074 0.000 1.093 161 M CB -0.668 31.848 32.600 -0.140 0.000 1.401 161 M HN 0.366 nan 8.290 nan 0.000 0.440 162 S N 1.076 116.759 115.700 -0.029 0.000 2.500 162 S HA 0.004 4.398 4.470 -0.126 0.000 0.239 162 S C 1.817 176.383 174.600 -0.057 0.000 0.989 162 S CA 1.071 59.257 58.200 -0.024 0.000 0.951 162 S CB -0.602 62.627 63.200 0.048 0.000 0.759 162 S HN 0.819 nan 8.310 nan 0.000 0.523 163 G N -0.207 108.538 108.800 -0.092 0.000 2.880 163 G HA2 -0.000 3.884 3.960 -0.126 0.000 0.209 163 G HA3 -0.000 3.884 3.960 -0.126 0.000 0.209 163 G C 1.007 175.746 174.900 -0.267 0.000 1.157 163 G CA -0.013 44.960 45.100 -0.213 0.000 0.779 163 G HN 0.528 nan 8.290 nan 0.000 0.539 164 H N -0.552 118.490 119.070 -0.046 0.000 2.460 164 H HA 0.224 4.704 4.556 -0.128 0.000 0.297 164 H C 1.122 176.455 175.328 0.009 0.000 1.023 164 H CA 0.703 56.740 56.048 -0.019 0.000 1.321 164 H CB 0.708 30.465 29.762 -0.008 0.000 1.455 164 H HN 0.373 nan 8.280 nan 0.000 0.539 165 I N -1.051 119.614 120.570 0.159 0.000 3.457 165 I HA 0.706 4.800 4.170 -0.126 0.000 0.307 165 I C -0.991 175.196 176.117 0.115 0.000 1.138 165 I CA -1.512 59.870 61.300 0.136 0.000 0.974 165 I CB 1.216 39.330 38.000 0.189 0.000 1.324 165 I HN -0.094 nan 8.210 nan 0.000 0.485 166 A N 2.089 124.994 122.820 0.142 0.000 2.287 166 A HA 0.631 4.876 4.320 -0.126 0.000 0.317 166 A C -0.488 177.221 177.584 0.209 0.000 1.220 166 A CA -0.543 51.585 52.037 0.152 0.000 0.835 166 A CB -0.431 18.660 19.000 0.152 0.000 1.180 166 A HN 0.775 nan 8.150 nan 0.000 0.500 167 N N 0.608 119.412 118.700 0.172 0.000 2.395 167 N HA 0.364 5.028 4.740 -0.126 0.000 0.246 167 N C -0.838 174.890 175.510 0.363 0.000 1.246 167 N CA 1.012 54.188 53.050 0.209 0.000 0.879 167 N CB 0.232 38.776 38.487 0.095 0.000 1.098 167 N HN 0.613 nan 8.380 nan 0.000 0.444 168 F N 2.423 122.546 119.950 0.289 0.000 2.578 168 F HA 0.472 4.923 4.527 -0.127 0.000 0.311 168 F C -2.001 174.058 175.800 0.433 0.000 1.094 168 F CA -1.989 56.189 58.000 0.297 0.000 0.923 168 F CB 2.256 41.402 39.000 0.243 0.000 1.230 168 F HN 0.399 nan 8.300 nan 0.000 0.450 169 P HA -0.006 nan 4.420 nan 0.000 0.240 169 P C -0.806 176.354 177.300 -0.233 0.000 1.190 169 P CA 0.409 62.895 63.100 -1.024 0.000 0.781 169 P CB 0.168 31.201 31.700 -1.112 0.000 0.931 170 Q N 1.259 121.077 119.800 0.031 0.000 2.286 170 Q HA 0.120 4.384 4.340 -0.126 0.000 0.290 170 Q C 0.174 176.243 176.000 0.115 0.000 1.049 170 Q CA 0.492 56.356 55.803 0.101 0.000 0.923 170 Q CB -0.093 28.777 28.738 0.219 0.000 1.183 170 Q HN 0.115 nan 8.270 nan 0.000 0.383 171 E N 2.598 122.855 120.200 0.095 0.000 2.227 171 E HA 0.104 4.378 4.350 -0.126 0.000 0.282 171 E C -0.361 176.314 176.600 0.125 0.000 1.015 171 E CA -0.333 56.138 56.400 0.118 0.000 0.823 171 E CB 1.187 30.949 29.700 0.104 0.000 1.081 171 E HN 0.752 nan 8.360 nan 0.000 0.396 172 Q N 0.342 120.231 119.800 0.147 0.000 2.601 172 Q HA 0.218 4.482 4.340 -0.126 0.000 0.284 172 Q C 0.147 176.261 176.000 0.190 0.000 0.736 172 Q CA -0.170 55.729 55.803 0.160 0.000 1.048 172 Q CB -0.381 28.440 28.738 0.139 0.000 1.438 172 Q HN 0.176 nan 8.270 nan 0.000 0.370 173 T N 0.475 115.147 114.554 0.198 0.000 2.737 173 T HA -0.258 4.016 4.350 -0.126 0.000 0.269 173 T C 1.993 176.822 174.700 0.215 0.000 1.040 173 T CA 2.433 64.665 62.100 0.220 0.000 1.142 173 T CB -0.098 68.927 68.868 0.261 0.000 0.861 173 T HN 0.677 nan 8.240 nan 0.000 0.456 174 S N 0.583 116.405 115.700 0.203 0.000 2.368 174 S HA -0.177 4.217 4.470 -0.126 0.000 0.225 174 S C 1.924 176.389 174.600 -0.225 0.000 1.030 174 S CA 1.087 59.142 58.200 -0.242 0.000 0.999 174 S CB -0.866 62.210 63.200 -0.207 0.000 0.844 174 S HN 0.602 nan 8.310 nan 0.000 0.459 175 Y N 3.604 123.825 120.300 -0.132 0.000 2.200 175 Y HA -0.020 4.455 4.550 -0.125 0.000 0.290 175 Y C 2.073 177.912 175.900 -0.102 0.000 1.137 175 Y CA 1.744 59.774 58.100 -0.117 0.000 1.163 175 Y CB -0.587 37.836 38.460 -0.062 0.000 0.988 175 Y HN 0.250 nan 8.280 nan 0.000 0.518 176 N N -0.177 118.497 118.700 -0.045 0.000 2.142 176 N HA -0.163 4.501 4.740 -0.126 0.000 0.186 176 N C 2.032 177.451 175.510 -0.152 0.000 1.023 176 N CA 1.668 54.655 53.050 -0.104 0.000 0.852 176 N CB -0.870 37.637 38.487 0.032 0.000 0.998 176 N HN 0.297 nan 8.380 nan 0.000 0.424 177 V N 1.853 121.709 119.914 -0.097 0.000 2.295 177 V HA -0.225 3.819 4.120 -0.126 0.000 0.246 177 V C 2.506 178.498 176.094 -0.171 0.000 1.049 177 V CA 1.873 64.127 62.300 -0.077 0.000 1.024 177 V CB -1.085 30.765 31.823 0.044 0.000 0.648 177 V HN 0.316 nan 8.190 nan 0.000 0.447 178 A N -0.191 122.465 122.820 -0.272 0.000 1.859 178 A HA -0.254 3.991 4.320 -0.126 0.000 0.217 178 A C 2.267 179.685 177.584 -0.276 0.000 1.198 178 A CA 2.021 53.886 52.037 -0.286 0.000 0.629 178 A CB -0.553 18.244 19.000 -0.338 0.000 0.830 178 A HN 0.411 nan 8.150 nan 0.000 0.446 179 K N -0.129 120.044 120.400 -0.378 0.000 2.103 179 K HA -0.094 4.150 4.320 -0.126 0.000 0.207 179 K C 2.215 178.668 176.600 -0.247 0.000 1.048 179 K CA 1.363 57.442 56.287 -0.347 0.000 0.930 179 K CB -0.899 31.316 32.500 -0.474 0.000 0.716 179 K HN 0.501 nan 8.250 nan 0.000 0.444 180 A N 0.891 123.577 122.820 -0.223 0.000 1.902 180 A HA -0.078 4.166 4.320 -0.126 0.000 0.217 180 A C 2.501 179.998 177.584 -0.145 0.000 1.181 180 A CA 2.058 53.980 52.037 -0.192 0.000 0.623 180 A CB -1.051 17.860 19.000 -0.148 0.000 0.818 180 A HN 0.380 nan 8.150 nan 0.000 0.443 181 G N -1.249 107.474 108.800 -0.128 0.000 2.432 181 G HA2 -0.227 3.657 3.960 -0.126 0.000 0.219 181 G HA3 -0.227 3.657 3.960 -0.126 0.000 0.219 181 G C 1.529 176.372 174.900 -0.096 0.000 1.135 181 G CA 1.223 46.267 45.100 -0.093 0.000 0.767 181 G HN 0.513 nan 8.290 nan 0.000 0.550 182 C N 0.174 119.399 119.300 -0.125 0.000 2.440 182 C HA 0.099 4.483 4.460 -0.126 0.000 0.278 182 C C 2.825 177.749 174.990 -0.110 0.000 1.295 182 C CA 0.326 59.275 59.018 -0.116 0.000 1.738 182 C CB -0.814 26.851 27.740 -0.125 0.000 1.987 182 C HN 0.488 nan 8.230 nan 0.000 0.492 183 I N -0.759 119.741 120.570 -0.118 0.000 2.252 183 I HA -0.215 3.880 4.170 -0.126 0.000 0.245 183 I C 2.537 178.628 176.117 -0.044 0.000 1.102 183 I CA 1.551 62.788 61.300 -0.106 0.000 1.385 183 I CB -0.693 37.201 38.000 -0.177 0.000 1.064 183 I HN 0.518 nan 8.210 nan 0.000 0.414 184 H N 0.396 119.375 119.070 -0.153 0.000 2.529 184 H HA -0.049 4.433 4.556 -0.123 0.000 0.277 184 H C 2.275 177.513 175.328 -0.151 0.000 0.999 184 H CA 0.462 56.427 56.048 -0.139 0.000 1.256 184 H CB 0.337 30.025 29.762 -0.124 0.000 1.402 184 H HN 0.285 nan 8.280 nan 0.000 0.566 185 M N 0.023 119.540 119.600 -0.138 0.000 2.175 185 M HA -0.116 4.288 4.480 -0.126 0.000 0.264 185 M C 2.393 178.529 176.300 -0.273 0.000 1.063 185 M CA 1.414 56.585 55.300 -0.214 0.000 1.119 185 M CB -0.058 32.451 32.600 -0.152 0.000 1.377 185 M HN 0.338 nan 8.290 nan 0.000 0.415 186 A N 0.772 123.459 122.820 -0.220 0.000 1.898 186 A HA -0.154 4.090 4.320 -0.126 0.000 0.216 186 A C 2.082 179.509 177.584 -0.261 0.000 1.181 186 A CA 1.453 53.347 52.037 -0.239 0.000 0.620 186 A CB -0.569 18.318 19.000 -0.188 0.000 0.819 186 A HN 0.545 nan 8.150 nan 0.000 0.442 187 R N -0.825 119.537 120.500 -0.229 0.000 2.066 187 R HA -0.074 4.190 4.340 -0.126 0.000 0.232 187 R C 2.582 178.690 176.300 -0.321 0.000 1.131 187 R CA 1.462 57.429 56.100 -0.222 0.000 0.955 187 R CB -0.606 29.623 30.300 -0.118 0.000 0.851 187 R HN 0.487 nan 8.270 nan 0.000 0.432 188 S N 0.985 116.411 115.700 -0.456 0.000 2.368 188 S HA -0.027 4.367 4.470 -0.126 0.000 0.225 188 S C 1.972 176.338 174.600 -0.389 0.000 1.030 188 S CA 0.957 58.903 58.200 -0.424 0.000 0.999 188 S CB -0.094 62.834 63.200 -0.454 0.000 0.844 188 S HN 0.187 nan 8.310 nan 0.000 0.459 189 L N 0.887 121.817 121.223 -0.487 0.000 2.141 189 L HA -0.054 4.211 4.340 -0.126 0.000 0.209 189 L C 2.779 179.284 176.870 -0.607 0.000 1.094 189 L CA 0.998 55.385 54.840 -0.755 0.000 0.763 189 L CB -0.690 40.716 42.059 -1.089 0.000 0.908 189 L HN 0.339 nan 8.230 nan 0.000 0.437 190 A N 0.557 123.139 122.820 -0.397 0.000 1.948 190 A HA -0.292 3.952 4.320 -0.126 0.000 0.220 190 A C 2.047 179.504 177.584 -0.211 0.000 1.177 190 A CA 2.464 54.346 52.037 -0.258 0.000 0.636 190 A CB -0.690 18.189 19.000 -0.202 0.000 0.815 190 A HN 0.496 nan 8.150 nan 0.000 0.449 191 N N -0.630 117.943 118.700 -0.212 0.000 2.173 191 N HA -0.127 4.537 4.740 -0.126 0.000 0.184 191 N C 1.778 177.214 175.510 -0.123 0.000 1.025 191 N CA 1.527 54.488 53.050 -0.149 0.000 0.852 191 N CB -0.303 38.103 38.487 -0.134 0.000 0.998 191 N HN 0.595 nan 8.380 nan 0.000 0.427 192 E N -0.988 119.115 120.200 -0.162 0.000 2.058 192 E HA -0.179 4.095 4.350 -0.126 0.000 0.194 192 E C 0.521 177.190 176.600 0.114 0.000 0.997 192 E CA 1.194 57.570 56.400 -0.041 0.000 0.801 192 E CB -0.128 29.517 29.700 -0.092 0.000 0.746 192 E HN 0.493 nan 8.360 nan 0.000 0.450 193 W N 1.794 122.906 121.300 -0.312 0.000 3.256 193 W HA 0.131 4.692 4.660 -0.165 0.000 0.269 193 W C 1.805 177.839 176.519 -0.809 0.000 1.310 193 W CA 0.103 56.967 57.345 -0.801 0.000 1.673 193 W CB -0.512 28.472 29.460 -0.793 0.000 1.115 193 W HN 0.234 nan 8.180 nan 0.000 0.686 194 R N 0.288 120.670 120.500 -0.197 0.000 2.208 194 R HA -0.258 4.007 4.340 -0.126 0.000 0.262 194 R C 0.844 177.061 176.300 -0.137 0.000 1.166 194 R CA 2.321 58.330 56.100 -0.151 0.000 0.987 194 R CB -1.050 29.199 30.300 -0.084 0.000 0.887 194 R HN -0.001 nan 8.270 nan 0.000 0.459 195 D N -0.191 120.145 120.400 -0.107 0.000 2.363 195 D HA -0.016 4.549 4.640 -0.126 0.000 0.220 195 D C 0.850 177.228 176.300 0.130 0.000 0.994 195 D CA 0.939 54.967 54.000 0.046 0.000 0.890 195 D CB 0.188 41.090 40.800 0.171 0.000 0.906 195 D HN 0.641 nan 8.370 nan 0.000 0.530 196 F N -2.680 117.289 119.950 0.032 0.000 3.021 196 F HA 0.613 5.041 4.527 -0.167 0.000 0.376 196 F C -0.123 175.662 175.800 -0.026 0.000 1.075 196 F CA -0.773 57.218 58.000 -0.014 0.000 1.073 196 F CB 0.346 39.314 39.000 -0.052 0.000 1.243 196 F HN -0.105 nan 8.300 nan 0.000 0.540 197 A N 0.972 123.659 122.820 -0.222 0.000 2.604 197 A HA 0.809 5.054 4.320 -0.126 0.000 0.295 197 A C -1.135 176.448 177.584 -0.002 0.000 1.067 197 A CA -0.990 51.019 52.037 -0.047 0.000 0.683 197 A CB 1.341 20.444 19.000 0.171 0.000 1.281 197 A HN 0.250 nan 8.150 nan 0.000 0.407 198 R N -0.156 120.353 120.500 0.015 0.000 2.536 198 R HA 0.739 5.003 4.340 -0.126 0.000 0.279 198 R C -1.088 175.244 176.300 0.054 0.000 1.001 198 R CA -0.567 55.537 56.100 0.007 0.000 1.027 198 R CB 1.890 32.186 30.300 -0.007 0.000 1.096 198 R HN 0.466 nan 8.270 nan 0.000 0.502 199 V N 2.213 122.102 119.914 -0.040 0.000 2.841 199 V HA 0.516 4.561 4.120 -0.126 0.000 0.310 199 V C -0.671 175.312 176.094 -0.185 0.000 1.090 199 V CA -0.967 61.277 62.300 -0.094 0.000 0.930 199 V CB 2.184 33.880 31.823 -0.211 0.000 1.014 199 V HN 0.827 nan 8.190 nan 0.000 0.425 200 N N 1.115 119.652 118.700 -0.271 0.000 2.823 200 N HA 0.586 5.250 4.740 -0.126 0.000 0.251 200 N C -1.306 173.926 175.510 -0.464 0.000 1.392 200 N CA -0.526 52.231 53.050 -0.489 0.000 0.864 200 N CB 2.471 40.324 38.487 -1.057 0.000 1.481 200 N HN 0.831 nan 8.380 nan 0.000 0.508 201 S N -0.290 115.148 115.700 -0.437 0.000 2.568 201 S HA 0.793 5.187 4.470 -0.126 0.000 0.293 201 S C -0.927 173.573 174.600 -0.167 0.000 1.089 201 S CA -0.619 57.438 58.200 -0.238 0.000 0.945 201 S CB 1.612 64.735 63.200 -0.127 0.000 1.077 201 S HN 0.367 nan 8.310 nan 0.000 0.485 202 I N 1.557 122.089 120.570 -0.063 0.000 2.474 202 I HA 0.466 4.560 4.170 -0.126 0.000 0.294 202 I C -0.322 175.792 176.117 -0.005 0.000 1.005 202 I CA -0.203 61.086 61.300 -0.017 0.000 1.113 202 I CB 2.315 40.236 38.000 -0.133 0.000 1.289 202 I HN 0.752 nan 8.210 nan 0.000 0.436 203 S N 7.133 122.841 115.700 0.013 0.000 2.426 203 S HA 0.435 4.829 4.470 -0.126 0.000 0.236 203 S C -2.543 172.039 174.600 -0.030 0.000 1.368 203 S CA -1.166 57.050 58.200 0.028 0.000 1.154 203 S CB 0.445 63.734 63.200 0.148 0.000 1.037 203 S HN 0.286 nan 8.310 nan 0.000 0.481 204 P HA 0.218 nan 4.420 nan 0.000 0.271 204 P C 0.694 177.913 177.300 -0.134 0.000 1.216 204 P CA 0.103 63.164 63.100 -0.064 0.000 0.771 204 P CB 0.643 32.327 31.700 -0.026 0.000 0.864 205 G N 1.865 110.570 108.800 -0.159 0.000 2.928 205 G HA2 0.123 4.007 3.960 -0.126 0.000 0.163 205 G HA3 0.123 4.007 3.960 -0.126 0.000 0.163 205 G C -0.865 173.806 174.900 -0.380 0.000 1.573 205 G CA -0.235 44.679 45.100 -0.310 0.000 1.084 205 G HN 0.355 nan 8.290 nan 0.000 0.569 206 Y N 0.213 120.408 120.300 -0.176 0.000 2.624 206 Y HA 0.382 4.857 4.550 -0.125 0.000 0.354 206 Y C -0.008 175.875 175.900 -0.029 0.000 1.051 206 Y CA -0.075 57.939 58.100 -0.143 0.000 1.377 206 Y CB 0.145 38.521 38.460 -0.140 0.000 1.168 206 Y HN -0.024 nan 8.280 nan 0.000 0.525 207 I N 3.026 123.648 120.570 0.087 0.000 2.404 207 I HA 0.157 4.251 4.170 -0.126 0.000 0.293 207 I C -0.306 175.880 176.117 0.115 0.000 0.992 207 I CA -0.913 60.442 61.300 0.092 0.000 1.149 207 I CB 1.485 39.517 38.000 0.054 0.000 1.315 207 I HN 0.372 nan 8.210 nan 0.000 0.446 208 D N 3.804 124.276 120.400 0.121 0.000 2.347 208 D HA 0.206 4.770 4.640 -0.126 0.000 0.235 208 D C 0.694 177.048 176.300 0.089 0.000 1.149 208 D CA -0.186 53.886 54.000 0.121 0.000 0.850 208 D CB 0.844 41.723 40.800 0.131 0.000 1.061 208 D HN 0.633 nan 8.370 nan 0.000 0.487 209 T N 0.611 115.211 114.554 0.076 0.000 3.176 209 T HA 0.420 4.694 4.350 -0.126 0.000 0.263 209 T C 1.173 175.906 174.700 0.054 0.000 1.021 209 T CA -0.060 62.075 62.100 0.058 0.000 0.905 209 T CB 0.012 68.905 68.868 0.042 0.000 1.057 209 T HN 0.578 nan 8.240 nan 0.000 0.558 210 G N 1.301 110.143 108.800 0.071 0.000 2.164 210 G HA2 -0.159 3.725 3.960 -0.126 0.000 0.212 210 G HA3 -0.159 3.725 3.960 -0.126 0.000 0.212 210 G C 0.220 175.175 174.900 0.092 0.000 1.031 210 G CA 0.076 45.222 45.100 0.077 0.000 0.730 210 G HN 0.580 nan 8.290 nan 0.000 0.501 211 L N 0.703 121.985 121.223 0.098 0.000 3.298 211 L HA 0.178 4.443 4.340 -0.126 0.000 0.296 211 L C 2.381 179.389 176.870 0.230 0.000 1.237 211 L CA 0.666 55.581 54.840 0.124 0.000 1.038 211 L CB 0.402 42.407 42.059 -0.090 0.000 1.423 211 L HN 0.350 nan 8.230 nan 0.000 0.605 212 S N -1.500 114.312 115.700 0.187 0.000 2.462 212 S HA -0.201 4.193 4.470 -0.126 0.000 0.243 212 S C 1.150 175.853 174.600 0.172 0.000 1.003 212 S CA 1.453 59.762 58.200 0.182 0.000 0.970 212 S CB -0.274 63.014 63.200 0.148 0.000 0.762 212 S HN 0.351 nan 8.310 nan 0.000 0.510 213 D N 0.258 120.784 120.400 0.210 0.000 2.347 213 D HA 0.168 4.732 4.640 -0.126 0.000 0.215 213 D C 0.790 177.128 176.300 0.062 0.000 0.976 213 D CA 0.434 54.500 54.000 0.111 0.000 0.884 213 D CB -0.283 40.554 40.800 0.063 0.000 0.915 213 D HN 0.468 nan 8.370 nan 0.000 0.526 214 F N -0.048 119.909 119.950 0.012 0.000 2.615 214 F HA 0.078 4.530 4.527 -0.125 0.000 0.297 214 F C 0.831 176.623 175.800 -0.012 0.000 1.124 214 F CA 0.186 58.190 58.000 0.007 0.000 1.451 214 F CB 0.106 39.121 39.000 0.025 0.000 1.103 214 F HN -0.266 nan 8.300 nan 0.000 0.569 215 V N 1.479 121.476 119.914 0.138 0.000 2.427 215 V HA 0.280 4.324 4.120 -0.126 0.000 0.286 215 V C -2.118 173.909 176.094 -0.112 0.000 1.034 215 V CA -2.360 59.933 62.300 -0.012 0.000 0.893 215 V CB 1.033 32.827 31.823 -0.049 0.000 0.982 215 V HN -0.169 nan 8.190 nan 0.000 0.452 216 P HA 0.080 nan 4.420 nan 0.000 0.262 216 P C 0.725 177.898 177.300 -0.212 0.000 1.182 216 P CA -0.128 62.870 63.100 -0.170 0.000 0.761 216 P CB 0.493 32.088 31.700 -0.175 0.000 0.795 217 K N 2.952 123.259 120.400 -0.154 0.000 2.127 217 K HA -0.212 4.032 4.320 -0.126 0.000 0.208 217 K C 1.422 177.906 176.600 -0.194 0.000 1.047 217 K CA 1.802 57.999 56.287 -0.150 0.000 0.927 217 K CB -0.238 32.205 32.500 -0.096 0.000 0.716 217 K HN 0.598 nan 8.250 nan 0.000 0.450 218 E N -0.177 119.911 120.200 -0.186 0.000 2.204 218 E HA -0.095 4.179 4.350 -0.126 0.000 0.194 218 E C 1.642 178.070 176.600 -0.287 0.000 0.989 218 E CA 1.196 57.483 56.400 -0.189 0.000 0.824 218 E CB -0.040 29.571 29.700 -0.147 0.000 0.756 218 E HN 0.277 nan 8.360 nan 0.000 0.477 219 T N 0.874 115.181 114.554 -0.412 0.000 3.014 219 T HA -0.058 4.216 4.350 -0.126 0.000 0.263 219 T C 1.713 175.826 174.700 -0.980 0.000 1.078 219 T CA 0.533 62.213 62.100 -0.700 0.000 1.135 219 T CB 0.047 68.433 68.868 -0.803 0.000 0.895 219 T HN 0.148 nan 8.240 nan 0.000 0.480 220 Q N 0.908 120.292 119.800 -0.694 0.000 2.119 220 Q HA -0.085 4.180 4.340 -0.126 0.000 0.201 220 Q C 2.444 178.069 176.000 -0.626 0.000 0.972 220 Q CA 1.141 56.564 55.803 -0.632 0.000 0.847 220 Q CB -0.126 28.362 28.738 -0.417 0.000 0.903 220 Q HN 0.588 nan 8.270 nan 0.000 0.433 221 Q N 0.185 119.749 119.800 -0.393 0.000 2.079 221 Q HA -0.147 4.117 4.340 -0.126 0.000 0.200 221 Q C 2.084 178.026 176.000 -0.096 0.000 0.974 221 Q CA 0.803 56.485 55.803 -0.201 0.000 0.840 221 Q CB -0.069 28.603 28.738 -0.110 0.000 0.898 221 Q HN 0.209 nan 8.270 nan 0.000 0.430 222 L N -0.091 121.045 121.223 -0.145 0.000 2.012 222 L HA -0.193 4.071 4.340 -0.126 0.000 0.210 222 L C 1.745 178.717 176.870 0.170 0.000 1.073 222 L CA 1.738 56.572 54.840 -0.009 0.000 0.748 222 L CB -0.562 41.449 42.059 -0.080 0.000 0.891 222 L HN 0.348 nan 8.230 nan 0.000 0.431 223 W N -0.121 121.130 121.300 -0.082 0.000 2.354 223 W HA -0.169 4.416 4.660 -0.124 0.000 0.315 223 W C 2.871 179.452 176.519 0.102 0.000 1.206 223 W CA 1.627 58.929 57.345 -0.072 0.000 1.290 223 W CB -1.544 27.636 29.460 -0.466 0.000 1.152 223 W HN 0.433 nan 8.180 nan 0.000 0.489 224 H N -0.152 119.048 119.070 0.218 0.000 2.426 224 H HA -0.157 4.323 4.556 -0.127 0.000 0.298 224 H C 2.375 177.781 175.328 0.130 0.000 1.107 224 H CA 1.658 57.797 56.048 0.151 0.000 1.298 224 H CB -0.170 29.651 29.762 0.098 0.000 1.377 224 H HN 0.045 nan 8.280 nan 0.000 0.519 225 S N 0.413 116.260 115.700 0.245 0.000 2.428 225 S HA -0.107 4.287 4.470 -0.126 0.000 0.230 225 S C 1.923 176.603 174.600 0.132 0.000 1.014 225 S CA 0.780 59.073 58.200 0.154 0.000 0.957 225 S CB -0.133 63.137 63.200 0.118 0.000 0.784 225 S HN 0.341 nan 8.310 nan 0.000 0.499 226 M N 1.056 120.768 119.600 0.188 0.000 2.541 226 M HA 0.275 4.679 4.480 -0.126 0.000 0.252 226 M C -0.384 175.930 176.300 0.024 0.000 1.125 226 M CA 0.382 55.734 55.300 0.087 0.000 1.091 226 M CB 0.027 32.741 32.600 0.191 0.000 1.420 226 M HN 0.222 nan 8.290 nan 0.000 0.486 227 I N 2.282 122.974 120.570 0.204 0.000 2.297 227 I HA 0.153 4.247 4.170 -0.126 0.000 0.291 227 I C -1.527 174.652 176.117 0.103 0.000 1.033 227 I CA -2.005 59.429 61.300 0.224 0.000 1.253 227 I CB 0.312 38.482 38.000 0.283 0.000 1.396 227 I HN -0.090 nan 8.210 nan 0.000 0.476 228 P HA -0.170 nan 4.420 nan 0.000 0.218 228 P C 1.525 178.843 177.300 0.030 0.000 1.148 228 P CA 1.353 64.469 63.100 0.026 0.000 0.822 228 P CB 0.461 32.165 31.700 0.007 0.000 0.784 229 M N -1.228 118.396 119.600 0.040 0.000 2.619 229 M HA 0.125 4.529 4.480 -0.126 0.000 0.251 229 M C 0.847 177.150 176.300 0.004 0.000 1.106 229 M CA 0.905 56.217 55.300 0.020 0.000 1.086 229 M CB -0.736 31.877 32.600 0.022 0.000 1.465 229 M HN 0.010 nan 8.290 nan 0.000 0.506 230 G N 2.773 111.586 108.800 0.021 0.000 2.341 230 G HA2 -0.304 3.580 3.960 -0.126 0.000 0.292 230 G HA3 -0.304 3.580 3.960 -0.126 0.000 0.292 230 G C -0.076 174.723 174.900 -0.168 0.000 1.021 230 G CA 0.975 46.071 45.100 -0.007 0.000 0.905 230 G HN 0.637 nan 8.290 nan 0.000 0.508 231 R N -2.065 118.307 120.500 -0.213 0.000 2.728 231 R HA 0.598 4.862 4.340 -0.126 0.000 0.274 231 R C -1.564 174.627 176.300 -0.182 0.000 1.030 231 R CA -1.121 54.739 56.100 -0.400 0.000 0.876 231 R CB 0.626 30.816 30.300 -0.185 0.000 1.259 231 R HN -0.022 nan 8.270 nan 0.000 0.468 232 D N -0.093 120.248 120.400 -0.098 0.000 2.312 232 D HA 0.337 4.901 4.640 -0.126 0.000 0.248 232 D C 0.039 176.387 176.300 0.080 0.000 1.086 232 D CA 0.027 54.097 54.000 0.118 0.000 0.948 232 D CB 1.668 42.602 40.800 0.223 0.000 1.162 232 D HN 0.630 nan 8.370 nan 0.000 0.446 233 G N -0.069 108.792 108.800 0.101 0.000 2.502 233 G HA2 0.583 4.467 3.960 -0.126 0.000 0.305 233 G HA3 0.583 4.467 3.960 -0.126 0.000 0.305 233 G C -0.561 174.380 174.900 0.069 0.000 1.190 233 G CA -0.489 44.651 45.100 0.067 0.000 0.933 233 G HN 0.341 nan 8.290 nan 0.000 0.503 234 L N 0.292 121.549 121.223 0.056 0.000 2.346 234 L HA 0.420 4.684 4.340 -0.126 0.000 0.274 234 L C 1.602 178.509 176.870 0.063 0.000 1.007 234 L CA -0.976 53.900 54.840 0.060 0.000 0.818 234 L CB 2.107 44.197 42.059 0.052 0.000 1.284 234 L HN 0.673 nan 8.230 nan 0.000 0.424 235 A N 2.658 125.521 122.820 0.072 0.000 1.927 235 A HA -0.228 4.017 4.320 -0.126 0.000 0.220 235 A C 1.952 179.591 177.584 0.092 0.000 1.185 235 A CA 2.199 54.288 52.037 0.088 0.000 0.639 235 A CB -0.577 18.473 19.000 0.084 0.000 0.820 235 A HN 0.900 nan 8.150 nan 0.000 0.451 236 K N -0.055 120.390 120.400 0.075 0.000 2.519 236 K HA -0.084 4.160 4.320 -0.126 0.000 0.196 236 K C 0.766 177.403 176.600 0.061 0.000 1.041 236 K CA 1.464 57.794 56.287 0.071 0.000 0.954 236 K CB -0.190 32.346 32.500 0.061 0.000 0.774 236 K HN 0.595 nan 8.250 nan 0.000 0.480 237 E N 0.669 120.900 120.200 0.052 0.000 2.465 237 E HA 0.085 4.359 4.350 -0.126 0.000 0.191 237 E C 0.919 177.529 176.600 0.018 0.000 1.053 237 E CA 0.040 56.458 56.400 0.030 0.000 0.869 237 E CB 0.155 29.869 29.700 0.022 0.000 0.977 237 E HN 0.374 nan 8.360 nan 0.000 0.483 238 L N 0.213 121.464 121.223 0.046 0.000 2.749 238 L HA 0.084 4.349 4.340 -0.126 0.000 0.242 238 L C 2.218 179.135 176.870 0.078 0.000 1.103 238 L CA -0.012 54.831 54.840 0.006 0.000 0.906 238 L CB 0.047 42.118 42.059 0.019 0.000 1.228 238 L HN -0.020 nan 8.230 nan 0.000 0.517 239 K N 1.133 121.633 120.400 0.168 0.000 2.113 239 K HA -0.124 4.120 4.320 -0.126 0.000 0.208 239 K C 1.872 178.559 176.600 0.144 0.000 1.047 239 K CA 1.779 58.193 56.287 0.210 0.000 0.928 239 K CB -0.692 31.883 32.500 0.124 0.000 0.716 239 K HN 0.211 nan 8.250 nan 0.000 0.446 240 G N 1.152 109.993 108.800 0.068 0.000 2.418 240 G HA2 -0.212 3.672 3.960 -0.126 0.000 0.217 240 G HA3 -0.212 3.672 3.960 -0.126 0.000 0.217 240 G C 1.739 176.663 174.900 0.040 0.000 1.158 240 G CA 0.982 46.106 45.100 0.040 0.000 0.771 240 G HN 0.491 nan 8.290 nan 0.000 0.545 241 A N -0.078 122.730 122.820 -0.019 0.000 1.898 241 A HA 0.072 4.316 4.320 -0.126 0.000 0.216 241 A C 2.181 179.822 177.584 0.095 0.000 1.181 241 A CA 1.299 53.300 52.037 -0.059 0.000 0.620 241 A CB -0.621 18.302 19.000 -0.128 0.000 0.819 241 A HN 0.452 nan 8.150 nan 0.000 0.442 242 Y N -0.558 119.838 120.300 0.160 0.000 2.114 242 Y HA -0.207 4.263 4.550 -0.133 0.000 0.284 242 Y C 2.644 178.625 175.900 0.135 0.000 1.143 242 Y CA 1.362 59.568 58.100 0.176 0.000 1.135 242 Y CB -0.210 38.309 38.460 0.099 0.000 0.980 242 Y HN 0.125 nan 8.280 nan 0.000 0.499 243 V N -0.758 119.303 119.914 0.245 0.000 2.427 243 V HA -0.318 3.726 4.120 -0.126 0.000 0.248 243 V C 1.925 178.072 176.094 0.087 0.000 1.051 243 V CA 1.865 64.243 62.300 0.130 0.000 1.048 243 V CB -0.830 31.040 31.823 0.078 0.000 0.666 243 V HN 0.492 nan 8.190 nan 0.000 0.456 244 Y N 0.501 120.775 120.300 -0.044 0.000 2.097 244 Y HA -0.281 4.206 4.550 -0.105 0.000 0.282 244 Y C 2.115 177.935 175.900 -0.134 0.000 1.152 244 Y CA 1.946 59.946 58.100 -0.167 0.000 1.136 244 Y CB -0.504 37.735 38.460 -0.369 0.000 0.975 244 Y HN 0.259 nan 8.280 nan 0.000 0.498 245 F N -0.171 119.746 119.950 -0.055 0.000 2.259 245 F HA 0.030 4.472 4.527 -0.140 0.000 0.298 245 F C 2.540 178.298 175.800 -0.071 0.000 1.088 245 F CA 0.986 58.916 58.000 -0.117 0.000 1.358 245 F CB -1.110 37.935 39.000 0.076 0.000 1.040 245 F HN 0.171 nan 8.300 nan 0.000 0.505 246 A N -0.654 122.268 122.820 0.170 0.000 2.067 246 A HA 0.026 4.270 4.320 -0.126 0.000 0.217 246 A C 1.627 179.228 177.584 0.029 0.000 1.156 246 A CA 0.901 53.004 52.037 0.110 0.000 0.683 246 A CB -0.796 18.273 19.000 0.114 0.000 0.808 246 A HN 0.330 nan 8.150 nan 0.000 0.455 247 S N -0.971 114.716 115.700 -0.021 0.000 2.690 247 S HA 0.353 4.747 4.470 -0.126 0.000 0.285 247 S C 0.137 174.697 174.600 -0.066 0.000 1.135 247 S CA 0.029 58.205 58.200 -0.040 0.000 1.020 247 S CB 0.598 63.774 63.200 -0.041 0.000 1.159 247 S HN 0.099 nan 8.310 nan 0.000 0.534 248 D N 0.073 120.453 120.400 -0.033 0.000 2.328 248 D HA 0.373 4.937 4.640 -0.126 0.000 0.226 248 D C 1.325 177.606 176.300 -0.030 0.000 1.066 248 D CA 0.487 54.483 54.000 -0.007 0.000 0.861 248 D CB -0.197 40.647 40.800 0.073 0.000 0.912 248 D HN 0.626 nan 8.370 nan 0.000 0.521 249 A N -0.004 122.758 122.820 -0.096 0.000 2.259 249 A HA 0.130 4.374 4.320 -0.126 0.000 0.208 249 A C 0.991 178.449 177.584 -0.210 0.000 1.201 249 A CA 0.331 52.312 52.037 -0.092 0.000 0.824 249 A CB -0.026 18.944 19.000 -0.050 0.000 0.838 249 A HN 0.127 nan 8.150 nan 0.000 0.485 250 S N -2.077 113.458 115.700 -0.274 0.000 2.801 250 S HA 0.056 4.450 4.470 -0.126 0.000 0.236 250 S C 0.658 175.227 174.600 -0.052 0.000 0.852 250 S CA 0.375 58.417 58.200 -0.264 0.000 1.089 250 S CB -0.995 61.734 63.200 -0.785 0.000 1.376 250 S HN 0.510 nan 8.310 nan 0.000 0.470 251 T N -2.186 112.375 114.554 0.012 0.000 3.155 251 T HA -0.005 4.269 4.350 -0.126 0.000 0.264 251 T C 0.685 175.475 174.700 0.150 0.000 1.160 251 T CA 0.767 62.902 62.100 0.058 0.000 1.075 251 T CB -0.578 68.323 68.868 0.054 0.000 0.921 251 T HN 0.551 nan 8.240 nan 0.000 0.533 252 Y N 1.409 121.716 120.300 0.012 0.000 2.527 252 Y HA 0.367 4.838 4.550 -0.132 0.000 0.247 252 Y C 0.660 176.590 175.900 0.050 0.000 1.138 252 Y CA -0.839 57.276 58.100 0.025 0.000 1.228 252 Y CB 0.714 39.190 38.460 0.028 0.000 1.252 252 Y HN 0.254 nan 8.280 nan 0.000 0.531 253 T N 0.139 114.738 114.554 0.075 0.000 2.770 253 T HA 0.524 4.799 4.350 -0.126 0.000 0.297 253 T C -0.621 174.107 174.700 0.047 0.000 0.997 253 T CA -0.078 62.071 62.100 0.081 0.000 0.949 253 T CB 0.848 69.874 68.868 0.262 0.000 0.941 253 T HN 0.172 nan 8.240 nan 0.000 0.457 254 T N 2.635 117.160 114.554 -0.049 0.000 2.993 254 T HA 0.584 4.858 4.350 -0.126 0.000 0.312 254 T C 0.683 175.324 174.700 -0.100 0.000 1.115 254 T CA 0.586 62.639 62.100 -0.078 0.000 1.027 254 T CB 0.691 69.492 68.868 -0.111 0.000 1.116 254 T HN 1.678 nan 8.240 nan 0.000 0.464 255 G N 2.015 110.743 108.800 -0.120 0.000 2.149 255 G HA2 0.169 4.053 3.960 -0.126 0.000 0.235 255 G HA3 0.169 4.053 3.960 -0.126 0.000 0.235 255 G C 0.146 175.002 174.900 -0.074 0.000 1.018 255 G CA 0.161 45.190 45.100 -0.119 0.000 0.728 255 G HN 1.229 nan 8.290 nan 0.000 0.508 256 A N -0.843 121.938 122.820 -0.065 0.000 2.350 256 A HA 0.865 5.109 4.320 -0.126 0.000 0.318 256 A C -0.400 177.163 177.584 -0.035 0.000 1.132 256 A CA 0.159 52.199 52.037 0.004 0.000 0.811 256 A CB 1.609 20.683 19.000 0.123 0.000 1.313 256 A HN 0.686 nan 8.150 nan 0.000 0.454 257 D N -0.518 119.909 120.400 0.046 0.000 2.780 257 D HA 0.516 5.080 4.640 -0.126 0.000 0.242 257 D C -1.596 174.780 176.300 0.125 0.000 1.135 257 D CA -0.268 53.764 54.000 0.053 0.000 0.859 257 D CB 1.474 42.322 40.800 0.081 0.000 1.530 257 D HN 0.357 nan 8.370 nan 0.000 0.493 258 L N 4.495 125.809 121.223 0.151 0.000 2.319 258 L HA 0.513 4.777 4.340 -0.126 0.000 0.281 258 L C -1.603 175.289 176.870 0.038 0.000 1.005 258 L CA -0.507 54.412 54.840 0.130 0.000 0.828 258 L CB 1.279 43.482 42.059 0.239 0.000 1.227 258 L HN 0.542 nan 8.230 nan 0.000 0.415 259 L N 6.128 127.334 121.223 -0.028 0.000 2.290 259 L HA 0.385 4.649 4.340 -0.126 0.000 0.284 259 L C -0.688 176.144 176.870 -0.064 0.000 1.078 259 L CA -0.151 54.638 54.840 -0.085 0.000 0.815 259 L CB 0.977 42.933 42.059 -0.172 0.000 1.162 259 L HN 0.553 nan 8.230 nan 0.000 0.435 260 I N 3.179 123.712 120.570 -0.061 0.000 2.750 260 I HA 0.164 4.258 4.170 -0.126 0.000 0.279 260 I C -0.283 175.809 176.117 -0.042 0.000 1.206 260 I CA -0.121 61.150 61.300 -0.049 0.000 1.101 260 I CB 0.743 38.711 38.000 -0.054 0.000 1.431 260 I HN 0.464 nan 8.210 nan 0.000 0.551 261 D N 2.065 122.449 120.400 -0.026 0.000 2.673 261 D HA 0.213 4.777 4.640 -0.126 0.000 0.278 261 D C 1.183 177.529 176.300 0.076 0.000 1.393 261 D CA -0.123 53.878 54.000 0.001 0.000 0.805 261 D CB 0.273 41.060 40.800 -0.020 0.000 1.110 261 D HN 0.450 nan 8.370 nan 0.000 0.476 262 G N 0.239 109.069 108.800 0.051 0.000 2.212 262 G HA2 -0.115 3.769 3.960 -0.126 0.000 0.267 262 G HA3 -0.115 3.769 3.960 -0.126 0.000 0.267 262 G C 1.248 176.190 174.900 0.071 0.000 1.002 262 G CA 0.700 45.837 45.100 0.063 0.000 0.729 262 G HN 1.517 nan 8.290 nan 0.000 0.517 263 G N -2.053 106.783 108.800 0.061 0.000 2.157 263 G HA2 -0.286 3.598 3.960 -0.126 0.000 0.248 263 G HA3 -0.286 3.598 3.960 -0.126 0.000 0.248 263 G C 0.856 175.800 174.900 0.074 0.000 0.979 263 G CA 1.198 46.325 45.100 0.044 0.000 0.650 263 G HN 1.459 nan 8.290 nan 0.000 0.529 264 Y N 2.104 122.408 120.300 0.006 0.000 2.193 264 Y HA -0.196 4.279 4.550 -0.126 0.000 0.285 264 Y C 3.005 178.907 175.900 0.003 0.000 1.166 264 Y CA 3.231 61.347 58.100 0.027 0.000 1.181 264 Y CB -0.166 38.321 38.460 0.046 0.000 0.976 264 Y HN 0.507 nan 8.280 nan 0.000 0.520 265 T N -4.686 109.975 114.554 0.178 0.000 3.085 265 T HA -0.068 4.206 4.350 -0.126 0.000 0.263 265 T C 1.742 176.442 174.700 -0.001 0.000 1.127 265 T CA 1.148 63.300 62.100 0.086 0.000 1.103 265 T CB -0.625 68.239 68.868 -0.006 0.000 0.921 265 T HN 0.249 nan 8.240 nan 0.000 0.510 266 T N 1.617 116.160 114.554 -0.019 0.000 2.788 266 T HA 0.026 4.301 4.350 -0.126 0.000 0.268 266 T C 1.238 175.910 174.700 -0.047 0.000 1.044 266 T CA 0.939 63.020 62.100 -0.031 0.000 1.139 266 T CB -0.072 68.779 68.868 -0.028 0.000 0.867 266 T HN 0.493 nan 8.240 nan 0.000 0.454 267 R N 0.000 120.449 120.500 -0.084 0.000 2.786 267 R HA 0.000 4.264 4.340 -0.126 0.000 0.208 267 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 267 R CB 0.000 30.213 30.300 -0.146 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535