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 2rda_1_E DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.308 177.300 0.013 0.000 1.155 26 P CA 0.000 63.106 63.100 0.010 0.000 0.800 26 P CB 0.000 31.706 31.700 0.010 0.000 0.726 27 P HA 0.133 nan 4.420 nan 0.000 0.272 27 P C -0.106 177.209 177.300 0.026 0.000 1.240 27 P CA -0.169 62.945 63.100 0.024 0.000 0.791 27 P CB 0.792 32.502 31.700 0.017 0.000 0.978 28 H N 0.079 119.128 119.070 -0.036 0.000 3.034 28 H HA -0.021 4.535 4.556 -0.000 0.000 0.324 28 H C 1.716 177.007 175.328 -0.061 0.000 1.015 28 H CA 0.827 56.824 56.048 -0.084 0.000 1.429 28 H CB 0.734 30.412 29.762 -0.139 0.000 1.429 28 H HN 0.704 nan 8.280 nan 0.000 0.585 29 G N 4.006 112.341 108.800 -0.776 0.000 2.717 29 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.224 29 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.224 29 G C 0.892 175.816 174.900 0.040 0.000 1.088 29 G CA 1.358 46.230 45.100 -0.381 0.000 0.734 29 G HN 0.813 nan 8.290 nan 0.000 0.616 30 E N -0.191 120.011 120.200 0.004 0.000 2.411 30 E HA 0.367 4.716 4.350 -0.000 0.000 0.228 30 E C 0.809 177.602 176.600 0.322 0.000 1.169 30 E CA -0.790 55.926 56.400 0.527 0.000 1.421 30 E CB -0.075 30.090 29.700 0.774 0.000 1.333 30 E HN 0.137 nan 8.360 nan 0.000 0.434 31 L N 1.534 122.844 121.223 0.144 0.000 4.583 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.279 31 L C -0.278 176.604 176.870 0.019 0.000 1.558 31 L CA 1.005 55.884 54.840 0.066 0.000 1.052 31 L CB -0.654 41.412 42.059 0.012 0.000 1.432 31 L HN 0.464 nan 8.230 nan 0.000 0.418 32 Q N 0.559 120.419 119.800 0.100 0.000 1.478 32 Q HA -0.125 4.215 4.340 -0.000 0.000 0.181 32 Q C 0.924 177.066 176.000 0.237 0.000 0.404 32 Q CA 0.266 56.107 55.803 0.064 0.000 0.738 32 Q CB -0.570 28.056 28.738 -0.186 0.000 0.720 32 Q HN 0.302 nan 8.270 nan 0.000 0.138 33 Y N 3.264 123.699 120.300 0.225 0.000 1.987 33 Y HA -0.478 4.072 4.550 -0.000 0.000 0.222 33 Y C 2.223 178.220 175.900 0.162 0.000 1.222 33 Y CA 3.226 61.469 58.100 0.240 0.000 1.007 33 Y CB -0.575 38.083 38.460 0.329 0.000 0.811 33 Y HN 0.434 nan 8.280 nan 0.000 0.530 34 L N -0.044 121.186 121.223 0.013 0.000 2.701 34 L HA -0.374 3.966 4.340 -0.000 0.000 0.245 34 L C 2.100 178.946 176.870 -0.041 0.000 2.082 34 L CA 2.558 57.358 54.840 -0.066 0.000 0.826 34 L CB -2.142 39.951 42.059 0.057 0.000 1.551 34 L HN 0.363 nan 8.230 nan 0.000 0.398 35 G N -2.217 106.604 108.800 0.035 0.000 2.534 35 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 35 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 35 G C 1.361 176.316 174.900 0.091 0.000 1.128 35 G CA 0.714 45.843 45.100 0.049 0.000 0.784 35 G HN 0.693 nan 8.290 nan 0.000 0.542 36 Q N -0.130 119.749 119.800 0.131 0.000 2.014 36 Q HA -0.151 4.189 4.340 -0.000 0.000 0.207 36 Q C 2.607 178.715 176.000 0.181 0.000 0.993 36 Q CA 1.431 57.342 55.803 0.179 0.000 0.850 36 Q CB -0.229 28.669 28.738 0.266 0.000 0.916 36 Q HN 0.454 nan 8.270 nan 0.000 0.417 37 I N 0.386 121.039 120.570 0.139 0.000 2.248 37 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 37 I C 2.318 178.482 176.117 0.079 0.000 1.107 37 I CA 1.571 62.928 61.300 0.095 0.000 1.373 37 I CB -0.969 37.032 38.000 0.001 0.000 1.055 37 I HN 0.414 nan 8.210 nan 0.000 0.418 38 Q N -0.188 119.655 119.800 0.071 0.000 2.230 38 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 38 Q C 2.237 178.295 176.000 0.097 0.000 0.963 38 Q CA 1.162 57.001 55.803 0.060 0.000 0.866 38 Q CB -0.029 28.736 28.738 0.046 0.000 0.931 38 Q HN 0.560 nan 8.270 nan 0.000 0.452 39 H N -0.024 119.062 119.070 0.028 0.000 2.403 39 H HA -0.003 4.553 4.556 -0.000 0.000 0.298 39 H C 1.654 177.002 175.328 0.033 0.000 1.059 39 H CA 1.667 57.731 56.048 0.027 0.000 1.363 39 H CB 0.094 29.871 29.762 0.024 0.000 1.410 39 H HN 0.224 nan 8.280 nan 0.000 0.528 40 I N -0.037 120.542 120.570 0.015 0.000 2.252 40 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 40 I C 2.115 178.214 176.117 -0.031 0.000 1.102 40 I CA 0.586 61.870 61.300 -0.027 0.000 1.385 40 I CB -0.518 37.514 38.000 0.053 0.000 1.064 40 I HN 0.257 nan 8.210 nan 0.000 0.414 41 L N 0.861 122.088 121.223 0.006 0.000 1.908 41 L HA -0.253 4.087 4.340 -0.000 0.000 0.227 41 L C 2.896 179.753 176.870 -0.022 0.000 1.087 41 L CA 1.817 56.662 54.840 0.008 0.000 0.797 41 L CB -0.848 41.225 42.059 0.023 0.000 0.893 41 L HN 0.224 nan 8.230 nan 0.000 0.432 42 R N -0.717 119.770 120.500 -0.021 0.000 2.112 42 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 42 R C 1.794 178.049 176.300 -0.076 0.000 1.137 42 R CA 2.121 58.203 56.100 -0.031 0.000 0.944 42 R CB -0.371 29.925 30.300 -0.005 0.000 0.857 42 R HN 0.532 nan 8.270 nan 0.000 0.435 43 C N -0.532 118.663 119.300 -0.175 0.000 2.778 43 C HA 0.342 4.802 4.460 -0.000 0.000 0.294 43 C C 0.832 175.682 174.990 -0.232 0.000 1.331 43 C CA -0.983 57.886 59.018 -0.248 0.000 1.741 43 C CB -0.231 27.254 27.740 -0.426 0.000 2.106 43 C HN 0.357 nan 8.230 nan 0.000 0.603 44 G N 1.274 109.987 108.800 -0.145 0.000 2.320 44 G HA2 0.478 4.438 3.960 -0.000 0.000 0.300 44 G HA3 0.478 4.438 3.960 -0.000 0.000 0.300 44 G C 0.048 174.929 174.900 -0.032 0.000 1.126 44 G CA 0.089 45.142 45.100 -0.077 0.000 0.896 44 G HN 0.381 nan 8.290 nan 0.000 0.436 45 V N 1.950 121.854 119.914 -0.017 0.000 3.264 45 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 45 V C 0.083 176.180 176.094 0.005 0.000 1.086 45 V CA -1.076 61.222 62.300 -0.003 0.000 1.090 45 V CB 1.295 33.119 31.823 0.002 0.000 1.112 45 V HN 0.551 nan 8.190 nan 0.000 0.472 46 R N 2.544 123.046 120.500 0.003 0.000 2.255 46 R HA 0.562 4.902 4.340 -0.000 0.000 0.326 46 R C -0.568 175.730 176.300 -0.002 0.000 0.986 46 R CA -0.316 55.785 56.100 0.002 0.000 0.847 46 R CB 1.087 31.388 30.300 0.002 0.000 1.111 46 R HN 0.992 nan 8.270 nan 0.000 0.452 47 K N 1.790 122.186 120.400 -0.007 0.000 2.533 47 K HA 0.328 4.648 4.320 -0.000 0.000 0.272 47 K C -1.267 175.312 176.600 -0.034 0.000 0.985 47 K CA -0.688 55.588 56.287 -0.018 0.000 0.876 47 K CB 1.579 34.070 32.500 -0.016 0.000 1.452 47 K HN 0.296 nan 8.250 nan 0.000 0.439 48 D N 0.324 120.702 120.400 -0.037 0.000 2.506 48 D HA 0.284 4.923 4.640 -0.000 0.000 0.254 48 D C -0.467 175.796 176.300 -0.063 0.000 1.089 48 D CA -0.253 53.726 54.000 -0.035 0.000 1.050 48 D CB 1.042 41.834 40.800 -0.013 0.000 1.221 48 D HN 0.619 nan 8.370 nan 0.000 0.589 49 D N -1.043 119.333 120.400 -0.040 0.000 2.707 49 D HA 0.279 4.918 4.640 -0.000 0.000 0.223 49 D C 0.801 177.102 176.300 0.002 0.000 1.208 49 D CA -0.403 53.575 54.000 -0.037 0.000 1.081 49 D CB 0.999 41.779 40.800 -0.033 0.000 1.216 49 D HN -0.019 nan 8.370 nan 0.000 0.633 50 R N 0.156 120.668 120.500 0.021 0.000 2.078 50 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 50 R C 2.566 178.883 176.300 0.028 0.000 1.149 50 R CA 2.770 58.887 56.100 0.027 0.000 0.916 50 R CB -1.470 28.854 30.300 0.040 0.000 0.821 50 R HN 0.723 nan 8.270 nan 0.000 0.434 51 T N -2.000 112.576 114.554 0.037 0.000 2.714 51 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 51 T C 1.418 176.133 174.700 0.025 0.000 1.036 51 T CA 1.705 63.824 62.100 0.031 0.000 1.148 51 T CB -0.614 68.273 68.868 0.032 0.000 0.856 51 T HN 0.586 nan 8.240 nan 0.000 0.462 52 G N 0.606 109.424 108.800 0.030 0.000 2.167 52 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.194 52 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.194 52 G C -0.043 174.879 174.900 0.036 0.000 1.027 52 G CA -0.013 45.103 45.100 0.026 0.000 0.717 52 G HN 0.933 nan 8.290 nan 0.000 0.501 53 T N 0.640 115.235 114.554 0.068 0.000 2.806 53 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 53 T C 0.984 175.772 174.700 0.147 0.000 0.966 53 T CA 0.134 62.295 62.100 0.101 0.000 1.060 53 T CB 2.020 70.951 68.868 0.104 0.000 0.927 53 T HN 1.197 nan 8.240 nan 0.000 0.485 54 G N 2.458 111.324 108.800 0.110 0.000 2.313 54 G HA2 0.436 4.396 3.960 -0.000 0.000 0.250 54 G HA3 0.436 4.396 3.960 -0.000 0.000 0.250 54 G C 0.214 175.156 174.900 0.070 0.000 1.281 54 G CA -0.445 44.698 45.100 0.071 0.000 0.917 54 G HN 0.883 nan 8.290 nan 0.000 0.501 55 T N 0.893 115.427 114.554 -0.034 0.000 2.848 55 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 55 T C 0.007 174.691 174.700 -0.027 0.000 0.995 55 T CA -0.911 61.126 62.100 -0.105 0.000 0.970 55 T CB 1.256 69.935 68.868 -0.315 0.000 0.976 55 T HN 0.326 nan 8.240 nan 0.000 0.441 56 L N 3.572 124.801 121.223 0.008 0.000 2.565 56 L HA 0.288 4.627 4.340 -0.000 0.000 0.275 56 L C 0.923 177.820 176.870 0.046 0.000 1.137 56 L CA -0.273 54.581 54.840 0.023 0.000 0.915 56 L CB 0.453 42.529 42.059 0.028 0.000 1.232 56 L HN 0.802 nan 8.230 nan 0.000 0.473 57 S N 3.301 119.029 115.700 0.048 0.000 2.541 57 S HA 0.631 5.101 4.470 -0.000 0.000 0.283 57 S C -0.493 174.159 174.600 0.086 0.000 1.196 57 S CA -0.559 57.695 58.200 0.090 0.000 1.062 57 S CB 1.342 64.589 63.200 0.079 0.000 1.009 57 S HN 0.284 nan 8.310 nan 0.000 0.502 58 V N 5.494 125.478 119.914 0.116 0.000 2.569 58 V HA 0.409 4.528 4.120 -0.000 0.000 0.301 58 V C -0.804 175.403 176.094 0.189 0.000 1.044 58 V CA -0.776 61.600 62.300 0.127 0.000 0.874 58 V CB 1.516 33.393 31.823 0.091 0.000 1.002 58 V HN 0.930 nan 8.190 nan 0.000 0.424 59 F N 4.192 124.160 119.950 0.030 0.000 2.396 59 F HA 0.663 5.189 4.527 -0.000 0.000 0.343 59 F C 0.830 176.636 175.800 0.011 0.000 1.104 59 F CA 1.046 59.058 58.000 0.020 0.000 1.161 59 F CB 1.195 40.209 39.000 0.023 0.000 1.146 59 F HN 0.829 nan 8.300 nan 0.000 0.522 60 G N 6.994 115.404 108.800 -0.649 0.000 3.391 60 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.675 60 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.675 60 G C -1.193 173.554 174.900 -0.254 0.000 0.899 60 G CA -0.150 44.638 45.100 -0.520 0.000 0.755 60 G HN 0.790 nan 8.290 nan 0.000 0.475 61 M N 1.085 120.523 119.600 -0.269 0.000 2.949 61 M HA 0.631 5.110 4.480 -0.000 0.000 0.270 61 M C -0.587 175.571 176.300 -0.237 0.000 1.221 61 M CA -0.888 54.300 55.300 -0.186 0.000 0.818 61 M CB 2.482 35.016 32.600 -0.110 0.000 1.635 61 M HN 0.681 nan 8.290 nan 0.000 0.492 62 Q N 0.350 120.033 119.800 -0.195 0.000 2.391 62 Q HA 0.869 5.209 4.340 -0.000 0.000 0.279 62 Q C -2.237 173.650 176.000 -0.188 0.000 1.028 62 Q CA -0.606 55.061 55.803 -0.226 0.000 0.836 62 Q CB 3.346 31.951 28.738 -0.221 0.000 1.414 62 Q HN 0.865 nan 8.270 nan 0.000 0.397 63 A N 2.516 125.202 122.820 -0.224 0.000 2.520 63 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 63 A C -1.760 175.546 177.584 -0.463 0.000 1.051 63 A CA -0.644 51.214 52.037 -0.299 0.000 0.690 63 A CB 1.918 20.784 19.000 -0.224 0.000 1.281 63 A HN 0.692 nan 8.150 nan 0.000 0.402 64 R N 1.228 121.402 120.500 -0.543 0.000 2.393 64 R HA 0.660 5.000 4.340 -0.000 0.000 0.310 64 R C -1.884 174.034 176.300 -0.638 0.000 0.968 64 R CA -0.285 55.531 56.100 -0.473 0.000 0.867 64 R CB 0.807 30.947 30.300 -0.266 0.000 1.124 64 R HN 0.693 nan 8.270 nan 0.000 0.450 65 Y N 1.183 121.511 120.300 0.046 0.000 2.406 65 Y HA 0.243 4.793 4.550 -0.000 0.000 0.340 65 Y C 0.197 176.147 175.900 0.082 0.000 0.975 65 Y CA -0.720 57.440 58.100 0.100 0.000 1.056 65 Y CB 2.310 40.851 38.460 0.135 0.000 1.210 65 Y HN 0.493 nan 8.280 nan 0.000 0.448 66 S N 3.256 119.090 115.700 0.223 0.000 2.531 66 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 66 S C 0.579 175.259 174.600 0.134 0.000 1.305 66 S CA -0.312 57.973 58.200 0.141 0.000 1.058 66 S CB 0.205 63.468 63.200 0.105 0.000 0.899 66 S HN 0.774 nan 8.310 nan 0.000 0.493 67 L N 4.975 126.253 121.223 0.092 0.000 2.640 67 L HA 0.236 4.575 4.340 -0.000 0.000 0.230 67 L C 0.683 177.594 176.870 0.068 0.000 1.123 67 L CA 0.017 54.897 54.840 0.066 0.000 0.900 67 L CB -0.041 42.007 42.059 -0.019 0.000 1.146 67 L HN 0.526 nan 8.230 nan 0.000 0.484 68 R N 1.740 122.283 120.500 0.071 0.000 2.272 68 R HA 0.093 4.432 4.340 -0.000 0.000 0.334 68 R C -0.496 175.865 176.300 0.102 0.000 1.117 68 R CA -0.124 56.013 56.100 0.061 0.000 0.966 68 R CB 0.124 30.453 30.300 0.048 0.000 1.049 68 R HN 0.154 nan 8.270 nan 0.000 0.477 69 D N 1.408 121.888 120.400 0.133 0.000 3.017 69 D HA -0.157 4.483 4.640 -0.000 0.000 0.220 69 D C -0.310 176.102 176.300 0.187 0.000 1.141 69 D CA 1.689 55.780 54.000 0.152 0.000 0.848 69 D CB -0.476 40.387 40.800 0.104 0.000 1.102 69 D HN 0.854 nan 8.370 nan 0.000 0.427 70 E N -1.003 119.348 120.200 0.252 0.000 2.403 70 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 70 E C -1.638 175.124 176.600 0.269 0.000 1.101 70 E CA -0.995 55.557 56.400 0.253 0.000 0.856 70 E CB 1.129 30.977 29.700 0.247 0.000 1.303 70 E HN -0.054 nan 8.360 nan 0.000 0.441 71 F N 2.221 122.165 119.950 -0.010 0.000 2.539 71 F HA 0.495 5.022 4.527 -0.000 0.000 0.318 71 F C -2.249 173.238 175.800 -0.521 0.000 1.135 71 F CA -2.530 55.342 58.000 -0.213 0.000 0.915 71 F CB 2.491 41.255 39.000 -0.393 0.000 1.176 71 F HN 0.282 nan 8.300 nan 0.000 0.440 72 P HA 0.018 nan 4.420 nan 0.000 0.256 72 P C 0.127 176.675 177.300 -1.254 0.000 1.335 72 P CA 0.201 62.393 63.100 -1.513 0.000 0.808 72 P CB -0.097 30.960 31.700 -1.072 0.000 1.305 73 L N 0.641 121.519 121.223 -0.576 0.000 2.660 73 L HA -0.071 4.269 4.340 -0.000 0.000 0.272 73 L C 0.654 177.477 176.870 -0.078 0.000 1.194 73 L CA 0.484 55.149 54.840 -0.292 0.000 0.945 73 L CB -0.637 41.178 42.059 -0.406 0.000 1.212 73 L HN -0.100 nan 8.230 nan 0.000 0.490 74 L N 3.822 125.116 121.223 0.118 0.000 2.425 74 L HA 0.321 4.661 4.340 -0.000 0.000 0.225 74 L C 1.402 178.572 176.870 0.499 0.000 1.222 74 L CA 0.783 55.874 54.840 0.418 0.000 0.832 74 L CB 0.048 42.329 42.059 0.371 0.000 1.238 74 L HN 0.823 nan 8.230 nan 0.000 0.533 75 T N -7.345 107.420 114.554 0.351 0.000 3.207 75 T HA -0.024 4.325 4.350 -0.000 0.000 0.277 75 T C 1.230 175.934 174.700 0.008 0.000 0.865 75 T CA 0.332 62.558 62.100 0.210 0.000 0.857 75 T CB -0.478 68.491 68.868 0.168 0.000 1.240 75 T HN 0.572 nan 8.240 nan 0.000 0.618 76 T N 0.945 115.496 114.554 -0.005 0.000 2.833 76 T HA 0.125 4.475 4.350 -0.000 0.000 0.269 76 T C 0.616 175.344 174.700 0.047 0.000 1.054 76 T CA 0.961 63.025 62.100 -0.060 0.000 1.135 76 T CB -0.048 68.791 68.868 -0.050 0.000 0.869 76 T HN 0.598 nan 8.240 nan 0.000 0.466 77 K N 0.344 120.815 120.400 0.117 0.000 2.546 77 K HA 0.472 4.792 4.320 -0.000 0.000 0.264 77 K C -0.919 175.792 176.600 0.184 0.000 0.937 77 K CA -0.965 55.400 56.287 0.130 0.000 0.833 77 K CB 2.440 35.010 32.500 0.116 0.000 1.378 77 K HN 0.059 nan 8.250 nan 0.000 0.432 78 R N 1.407 122.007 120.500 0.167 0.000 2.726 78 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 78 R C -1.188 175.283 176.300 0.285 0.000 1.097 78 R CA -0.258 55.975 56.100 0.222 0.000 1.198 78 R CB 0.818 31.204 30.300 0.143 0.000 1.114 78 R HN 0.275 nan 8.270 nan 0.000 0.550 79 V N 3.585 123.722 119.914 0.372 0.000 2.610 79 V HA 0.137 4.257 4.120 -0.000 0.000 0.298 79 V C -0.726 175.603 176.094 0.392 0.000 1.067 79 V CA -0.743 61.763 62.300 0.343 0.000 0.894 79 V CB 1.345 33.320 31.823 0.252 0.000 1.015 79 V HN 0.736 nan 8.190 nan 0.000 0.432 80 F N 5.953 126.026 119.950 0.206 0.000 2.477 80 F HA -0.061 4.466 4.527 -0.000 0.000 0.356 80 F C 1.263 177.091 175.800 0.047 0.000 1.224 80 F CA -0.055 58.050 58.000 0.175 0.000 1.246 80 F CB -0.330 38.824 39.000 0.255 0.000 1.717 80 F HN 0.869 nan 8.300 nan 0.000 0.684 81 W N 4.375 125.673 121.300 -0.003 0.000 2.321 81 W HA -0.279 4.381 4.660 -0.000 0.000 0.306 81 W C 1.331 177.629 176.519 -0.369 0.000 1.217 81 W CA 1.873 59.068 57.345 -0.250 0.000 1.257 81 W CB 0.103 29.447 29.460 -0.193 0.000 1.145 81 W HN 0.309 nan 8.180 nan 0.000 0.509 82 K N 0.104 120.165 120.400 -0.566 0.000 2.057 82 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 82 K C 2.320 178.348 176.600 -0.952 0.000 1.050 82 K CA 1.380 57.289 56.287 -0.630 0.000 0.935 82 K CB -1.202 31.225 32.500 -0.121 0.000 0.715 82 K HN 0.251 nan 8.250 nan 0.000 0.439 83 G N 2.229 109.939 108.800 -1.818 0.000 2.812 83 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 83 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 83 G C 1.682 176.147 174.900 -0.724 0.000 1.287 83 G CA 1.873 45.994 45.100 -1.633 0.000 0.796 83 G HN 0.123 nan 8.290 nan 0.000 0.649 84 V N 0.978 120.300 119.914 -0.986 0.000 2.220 84 V HA -0.218 3.901 4.120 -0.000 0.000 0.250 84 V C 2.774 178.336 176.094 -0.886 0.000 1.056 84 V CA 2.201 63.890 62.300 -1.018 0.000 1.016 84 V CB -0.781 30.380 31.823 -1.103 0.000 0.639 84 V HN 0.421 nan 8.190 nan 0.000 0.446 85 L N -0.038 120.441 121.223 -1.241 0.000 2.083 85 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 85 L C 2.246 178.691 176.870 -0.707 0.000 1.083 85 L CA 2.306 56.465 54.840 -1.133 0.000 0.752 85 L CB -0.676 40.518 42.059 -1.442 0.000 0.899 85 L HN 0.379 nan 8.230 nan 0.000 0.433 86 E N -0.291 119.532 120.200 -0.627 0.000 2.076 86 E HA -0.205 4.144 4.350 -0.000 0.000 0.190 86 E C 2.162 178.555 176.600 -0.345 0.000 0.979 86 E CA 1.174 57.326 56.400 -0.413 0.000 0.807 86 E CB -0.157 29.324 29.700 -0.364 0.000 0.761 86 E HN 0.630 nan 8.360 nan 0.000 0.454 87 E N 0.042 120.014 120.200 -0.380 0.000 2.070 87 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 87 E C 2.129 178.400 176.600 -0.548 0.000 1.004 87 E CA 1.307 57.473 56.400 -0.390 0.000 0.805 87 E CB -0.215 29.311 29.700 -0.290 0.000 0.744 87 E HN 0.281 nan 8.360 nan 0.000 0.451 88 L N 0.507 121.441 121.223 -0.482 0.000 2.013 88 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 88 L C 2.349 179.083 176.870 -0.228 0.000 1.073 88 L CA 1.459 56.082 54.840 -0.362 0.000 0.753 88 L CB -0.176 41.704 42.059 -0.298 0.000 0.890 88 L HN 0.219 nan 8.230 nan 0.000 0.432 89 L N -2.224 118.872 121.223 -0.212 0.000 2.201 89 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 89 L C 2.188 179.054 176.870 -0.007 0.000 1.105 89 L CA 1.177 55.965 54.840 -0.087 0.000 0.775 89 L CB -0.733 41.282 42.059 -0.073 0.000 0.913 89 L HN 0.473 nan 8.230 nan 0.000 0.440 90 W N 0.899 122.040 121.300 -0.265 0.000 2.332 90 W HA -0.268 4.392 4.660 -0.000 0.000 0.321 90 W C 2.288 178.706 176.519 -0.168 0.000 1.219 90 W CA 1.517 58.713 57.345 -0.249 0.000 1.277 90 W CB -0.497 28.738 29.460 -0.375 0.000 1.161 90 W HN 0.037 nan 8.180 nan 0.000 0.476 91 F N 0.347 120.111 119.950 -0.310 0.000 2.192 91 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 91 F C 2.309 177.903 175.800 -0.344 0.000 1.079 91 F CA 1.208 58.843 58.000 -0.609 0.000 1.303 91 F CB -1.491 36.981 39.000 -0.880 0.000 1.024 91 F HN -0.039 nan 8.300 nan 0.000 0.494 92 I N -0.915 119.693 120.570 0.063 0.000 2.584 92 I HA -0.201 3.969 4.170 -0.000 0.000 0.255 92 I C 2.328 178.489 176.117 0.072 0.000 1.145 92 I CA 0.760 62.148 61.300 0.146 0.000 1.462 92 I CB -0.370 37.696 38.000 0.110 0.000 1.102 92 I HN 0.051 nan 8.210 nan 0.000 0.433 93 K N 0.956 121.364 120.400 0.014 0.000 2.002 93 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 93 K C 1.353 177.949 176.600 -0.007 0.000 1.048 93 K CA 1.836 58.131 56.287 0.014 0.000 0.930 93 K CB -0.167 32.340 32.500 0.012 0.000 0.714 93 K HN 0.404 nan 8.250 nan 0.000 0.438 94 G N 0.067 108.799 108.800 -0.113 0.000 2.184 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.206 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.206 94 G C 0.072 174.899 174.900 -0.122 0.000 0.995 94 G CA 0.319 45.353 45.100 -0.110 0.000 0.651 94 G HN 0.561 nan 8.290 nan 0.000 0.511 95 S N -0.601 114.986 115.700 -0.188 0.000 2.537 95 S HA 0.368 4.837 4.470 -0.000 0.000 0.280 95 S C 1.005 175.429 174.600 -0.294 0.000 1.335 95 S CA 1.772 59.885 58.200 -0.145 0.000 1.025 95 S CB 1.482 64.609 63.200 -0.122 0.000 0.836 95 S HN 1.516 nan 8.310 nan 0.000 0.523 96 T N 0.836 115.342 114.554 -0.079 0.000 3.275 96 T HA 0.246 4.595 4.350 -0.000 0.000 0.298 96 T C -0.211 174.538 174.700 0.081 0.000 0.988 96 T CA -0.549 61.491 62.100 -0.100 0.000 0.936 96 T CB -0.640 68.232 68.868 0.007 0.000 1.159 96 T HN 0.636 nan 8.240 nan 0.000 0.519 97 N N 1.479 120.310 118.700 0.218 0.000 2.609 97 N HA 0.502 5.242 4.740 -0.000 0.000 0.234 97 N C 1.155 176.905 175.510 0.400 0.000 1.001 97 N CA 0.013 53.228 53.050 0.276 0.000 0.926 97 N CB 1.293 39.910 38.487 0.217 0.000 1.130 97 N HN 0.301 nan 8.380 nan 0.000 0.510 98 A N 3.152 126.169 122.820 0.328 0.000 2.194 98 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 98 A C 2.053 179.661 177.584 0.039 0.000 1.162 98 A CA 1.225 53.359 52.037 0.162 0.000 0.674 98 A CB -0.098 19.016 19.000 0.190 0.000 0.789 98 A HN 0.504 nan 8.150 nan 0.000 0.470 99 K N 0.263 120.719 120.400 0.093 0.000 2.007 99 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 99 K C 1.928 178.542 176.600 0.024 0.000 1.047 99 K CA 1.630 57.948 56.287 0.051 0.000 0.937 99 K CB -0.418 32.122 32.500 0.067 0.000 0.718 99 K HN 0.533 nan 8.250 nan 0.000 0.438 100 E N 0.561 120.809 120.200 0.080 0.000 2.021 100 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 100 E C 1.778 178.330 176.600 -0.081 0.000 1.015 100 E CA 1.582 58.021 56.400 0.065 0.000 0.824 100 E CB -0.686 29.120 29.700 0.178 0.000 0.762 100 E HN 0.121 nan 8.360 nan 0.000 0.454 101 L N 1.158 122.182 121.223 -0.332 0.000 2.056 101 L HA -0.372 3.968 4.340 -0.000 0.000 0.245 101 L C 2.386 179.053 176.870 -0.339 0.000 1.099 101 L CA 3.388 57.811 54.840 -0.695 0.000 0.840 101 L CB -1.562 39.576 42.059 -1.535 0.000 0.929 101 L HN 0.464 nan 8.230 nan 0.000 0.440 102 S N -1.051 114.492 115.700 -0.262 0.000 2.476 102 S HA -0.296 4.174 4.470 -0.000 0.000 0.260 102 S C 1.955 176.517 174.600 -0.064 0.000 1.009 102 S CA 1.818 59.950 58.200 -0.114 0.000 0.980 102 S CB -1.562 61.595 63.200 -0.071 0.000 0.751 102 S HN 0.810 nan 8.310 nan 0.000 0.511 103 S N 2.584 118.246 115.700 -0.062 0.000 2.368 103 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 103 S C 1.877 176.460 174.600 -0.028 0.000 1.030 103 S CA 0.906 59.087 58.200 -0.031 0.000 0.999 103 S CB -0.503 62.686 63.200 -0.017 0.000 0.844 103 S HN 0.603 nan 8.310 nan 0.000 0.459 104 K N 1.327 121.699 120.400 -0.047 0.000 2.044 104 K HA -0.030 4.290 4.320 -0.000 0.000 0.210 104 K C 1.819 178.407 176.600 -0.020 0.000 1.049 104 K CA 1.507 57.769 56.287 -0.041 0.000 0.927 104 K CB -0.773 31.681 32.500 -0.076 0.000 0.713 104 K HN 0.693 nan 8.250 nan 0.000 0.443 105 G N -0.407 108.384 108.800 -0.015 0.000 3.732 105 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.220 105 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.220 105 G C -0.387 174.567 174.900 0.090 0.000 0.903 105 G CA -0.416 44.705 45.100 0.035 0.000 0.896 105 G HN 0.044 nan 8.290 nan 0.000 0.685 106 V N 3.650 123.585 119.914 0.036 0.000 2.385 106 V HA 0.469 4.589 4.120 -0.000 0.000 0.269 106 V C 0.068 176.181 176.094 0.032 0.000 1.043 106 V CA -0.534 61.813 62.300 0.078 0.000 0.906 106 V CB 1.346 33.109 31.823 -0.099 0.000 0.995 106 V HN 0.346 nan 8.190 nan 0.000 0.467 107 K N 6.897 127.361 120.400 0.107 0.000 2.526 107 K HA 0.441 4.761 4.320 -0.000 0.000 0.214 107 K C -0.142 176.458 176.600 0.001 0.000 1.088 107 K CA -0.148 56.155 56.287 0.026 0.000 1.058 107 K CB 0.578 33.075 32.500 -0.005 0.000 1.653 107 K HN 0.759 nan 8.250 nan 0.000 0.521 108 I N -5.166 115.388 120.570 -0.027 0.000 5.251 108 I HA 0.267 4.437 4.170 -0.000 0.000 0.340 108 I C -0.314 175.671 176.117 -0.219 0.000 1.201 108 I CA -0.617 60.599 61.300 -0.139 0.000 1.500 108 I CB 0.085 37.978 38.000 -0.179 0.000 1.636 108 I HN 0.022 nan 8.210 nan 0.000 0.561 109 W N 4.774 125.974 121.300 -0.165 0.000 1.496 109 W HA 0.388 5.047 4.660 -0.000 0.000 0.422 109 W C 0.422 176.876 176.519 -0.109 0.000 0.638 109 W CA -0.095 57.176 57.345 -0.123 0.000 2.105 109 W CB 0.019 29.390 29.460 -0.148 0.000 1.639 109 W HN 0.201 nan 8.180 nan 0.000 0.304 110 D N -0.364 120.032 120.400 -0.007 0.000 3.018 110 D HA 0.035 4.674 4.640 -0.000 0.000 0.198 110 D C 2.041 178.302 176.300 -0.066 0.000 1.474 110 D CA 0.382 54.372 54.000 -0.017 0.000 1.429 110 D CB -0.374 40.407 40.800 -0.032 0.000 1.289 110 D HN 0.104 nan 8.370 nan 0.000 0.310 111 A N 1.957 124.696 122.820 -0.135 0.000 1.859 111 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 111 A C 0.767 178.091 177.584 -0.433 0.000 1.209 111 A CA 1.756 53.666 52.037 -0.211 0.000 0.639 111 A CB -1.338 17.527 19.000 -0.225 0.000 0.835 111 A HN 0.447 nan 8.150 nan 0.000 0.450 112 N N 0.171 118.511 118.700 -0.600 0.000 2.402 112 N HA 0.441 5.181 4.740 -0.000 0.000 0.259 112 N C 0.129 175.559 175.510 -0.133 0.000 1.167 112 N CA 0.658 53.227 53.050 -0.802 0.000 0.949 112 N CB 0.172 38.306 38.487 -0.588 0.000 1.212 112 N HN 1.018 nan 8.380 nan 0.000 0.493 113 G N 0.394 109.268 108.800 0.123 0.000 2.860 113 G HA2 0.195 4.154 3.960 -0.000 0.000 0.547 113 G HA3 0.195 4.154 3.960 -0.000 0.000 0.547 113 G C -0.039 174.954 174.900 0.154 0.000 1.103 113 G CA -0.118 45.104 45.100 0.204 0.000 1.126 113 G HN 1.359 nan 8.290 nan 0.000 0.490 114 S N 0.543 116.351 115.700 0.180 0.000 5.604 114 S HA 0.605 5.075 4.470 -0.000 0.000 0.192 114 S C 1.119 175.813 174.600 0.157 0.000 1.289 114 S CA 0.933 59.215 58.200 0.138 0.000 1.049 114 S CB 0.232 63.497 63.200 0.108 0.000 1.752 114 S HN 1.605 nan 8.310 nan 0.000 0.478 115 R N 1.690 122.282 120.500 0.154 0.000 1.933 115 R HA 0.557 4.897 4.340 -0.000 0.000 0.167 115 R C 1.311 177.684 176.300 0.122 0.000 1.823 115 R CA 0.949 57.119 56.100 0.117 0.000 1.418 115 R CB -1.795 28.556 30.300 0.085 0.000 1.174 115 R HN 0.447 nan 8.270 nan 0.000 0.476 116 D N 0.523 120.994 120.400 0.119 0.000 2.144 116 D HA -0.092 4.547 4.640 -0.000 0.000 0.199 116 D C 1.631 178.002 176.300 0.118 0.000 0.984 116 D CA 1.027 55.085 54.000 0.097 0.000 0.834 116 D CB -0.244 40.614 40.800 0.096 0.000 0.955 116 D HN 0.092 nan 8.370 nan 0.000 0.465 117 F N 1.335 121.319 119.950 0.057 0.000 2.113 117 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 117 F C 2.217 178.087 175.800 0.118 0.000 1.103 117 F CA 0.897 58.941 58.000 0.073 0.000 1.248 117 F CB -0.194 38.849 39.000 0.071 0.000 0.999 117 F HN -0.140 nan 8.300 nan 0.000 0.475 118 L N -0.251 121.132 121.223 0.267 0.000 1.989 118 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 118 L C 2.056 178.996 176.870 0.116 0.000 1.071 118 L CA 1.768 56.769 54.840 0.269 0.000 0.749 118 L CB -0.971 41.249 42.059 0.267 0.000 0.890 118 L HN 0.110 nan 8.230 nan 0.000 0.431 119 D N -0.357 120.073 120.400 0.051 0.000 2.264 119 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 119 D C 2.343 178.583 176.300 -0.100 0.000 0.966 119 D CA 1.470 55.465 54.000 -0.008 0.000 0.864 119 D CB 0.064 40.872 40.800 0.013 0.000 0.933 119 D HN 0.364 nan 8.370 nan 0.000 0.499 120 S N 0.438 116.047 115.700 -0.150 0.000 2.382 120 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 120 S C 1.682 176.093 174.600 -0.316 0.000 1.027 120 S CA 0.743 58.794 58.200 -0.248 0.000 0.991 120 S CB -0.355 62.624 63.200 -0.367 0.000 0.823 120 S HN 0.280 nan 8.310 nan 0.000 0.469 121 L N 0.385 121.374 121.223 -0.390 0.000 3.017 121 L HA 0.602 4.941 4.340 -0.000 0.000 0.255 121 L C 1.318 177.697 176.870 -0.818 0.000 1.247 121 L CA 0.009 54.542 54.840 -0.512 0.000 1.038 121 L CB -0.024 41.778 42.059 -0.429 0.000 1.380 121 L HN 0.392 nan 8.230 nan 0.000 0.548 122 G N -0.047 108.443 108.800 -0.518 0.000 2.153 122 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.252 122 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.252 122 G C 0.037 174.695 174.900 -0.403 0.000 0.994 122 G CA -0.182 44.669 45.100 -0.415 0.000 0.698 122 G HN 0.301 nan 8.290 nan 0.000 0.521 123 F N 0.703 120.629 119.950 -0.040 0.000 2.445 123 F HA 0.577 5.104 4.527 -0.000 0.000 0.359 123 F C 1.412 177.210 175.800 -0.004 0.000 1.101 123 F CA 0.333 58.325 58.000 -0.013 0.000 1.177 123 F CB 1.783 40.785 39.000 0.004 0.000 1.110 123 F HN 0.020 nan 8.300 nan 0.000 0.522 124 S N -0.081 115.705 115.700 0.144 0.000 2.882 124 S HA -0.044 4.426 4.470 -0.000 0.000 0.258 124 S C 1.598 176.241 174.600 0.071 0.000 1.081 124 S CA 0.072 58.320 58.200 0.080 0.000 0.886 124 S CB 0.258 63.474 63.200 0.026 0.000 0.855 124 S HN 0.693 nan 8.310 nan 0.000 0.467 125 T N 2.441 117.037 114.554 0.069 0.000 3.320 125 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 125 T C 0.503 175.243 174.700 0.067 0.000 1.176 125 T CA 0.508 62.641 62.100 0.055 0.000 1.037 125 T CB -0.317 68.579 68.868 0.046 0.000 0.958 125 T HN 0.121 nan 8.240 nan 0.000 0.545 126 R N 3.114 123.672 120.500 0.096 0.000 2.229 126 R HA 0.166 4.505 4.340 -0.000 0.000 0.328 126 R C 0.395 176.744 176.300 0.083 0.000 1.009 126 R CA -0.450 55.708 56.100 0.096 0.000 0.864 126 R CB 0.832 31.210 30.300 0.130 0.000 1.085 126 R HN 0.499 nan 8.270 nan 0.000 0.453 127 E N 3.838 124.077 120.200 0.065 0.000 2.360 127 E HA 0.002 4.351 4.350 -0.000 0.000 0.269 127 E C -0.544 176.100 176.600 0.073 0.000 1.022 127 E CA -0.202 56.233 56.400 0.059 0.000 0.887 127 E CB 0.787 30.514 29.700 0.044 0.000 0.990 127 E HN 0.427 nan 8.360 nan 0.000 0.426 128 E N 0.981 121.225 120.200 0.074 0.000 3.142 128 E HA -0.142 4.208 4.350 -0.000 0.000 0.276 128 E C 0.940 177.594 176.600 0.090 0.000 0.887 128 E CA 1.528 57.977 56.400 0.083 0.000 0.975 128 E CB -0.127 29.614 29.700 0.069 0.000 0.937 128 E HN 0.882 nan 8.360 nan 0.000 0.516 129 G N 3.789 112.654 108.800 0.109 0.000 2.196 129 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 129 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 129 G C 0.119 175.101 174.900 0.136 0.000 0.975 129 G CA 0.452 45.626 45.100 0.124 0.000 0.648 129 G HN 0.705 nan 8.290 nan 0.000 0.538 130 D N 0.868 121.334 120.400 0.110 0.000 2.426 130 D HA 0.309 4.949 4.640 -0.000 0.000 0.261 130 D C 0.944 177.276 176.300 0.053 0.000 1.245 130 D CA 0.307 54.362 54.000 0.092 0.000 0.917 130 D CB -0.078 40.767 40.800 0.074 0.000 1.123 130 D HN 0.437 nan 8.370 nan 0.000 0.508 131 L N 2.900 124.154 121.223 0.052 0.000 2.334 131 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 131 L C 1.809 178.549 176.870 -0.217 0.000 1.036 131 L CA -1.052 53.785 54.840 -0.006 0.000 0.807 131 L CB 1.432 43.581 42.059 0.150 0.000 1.231 131 L HN 0.361 nan 8.230 nan 0.000 0.438 132 G N 1.427 109.998 108.800 -0.381 0.000 2.224 132 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.357 132 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.357 132 G C -1.937 172.359 174.900 -1.006 0.000 1.436 132 G CA -0.202 44.494 45.100 -0.673 0.000 1.070 132 G HN 0.572 nan 8.290 nan 0.000 0.556 133 P HA 0.171 nan 4.420 nan 0.000 0.220 133 P C 0.866 177.875 177.300 -0.486 0.000 1.778 133 P CA -0.384 61.991 63.100 -1.208 0.000 0.912 133 P CB -0.536 30.304 31.700 -1.433 0.000 1.861 134 V N -1.719 117.936 119.914 -0.432 0.000 4.122 134 V HA -0.201 3.918 4.120 -0.000 0.000 0.297 134 V C 1.485 177.356 176.094 -0.371 0.000 1.052 134 V CA 0.257 62.313 62.300 -0.406 0.000 1.130 134 V CB -1.185 30.406 31.823 -0.388 0.000 1.165 134 V HN 0.069 nan 8.190 nan 0.000 0.472 135 Y N 1.951 121.981 120.300 -0.450 0.000 1.980 135 Y HA -0.271 4.278 4.550 -0.000 0.000 0.249 135 Y C 2.768 178.093 175.900 -0.959 0.000 1.215 135 Y CA 2.874 60.471 58.100 -0.838 0.000 1.075 135 Y CB -1.758 35.813 38.460 -1.482 0.000 0.894 135 Y HN 0.854 nan 8.280 nan 0.000 0.503 136 G N -1.126 107.257 108.800 -0.694 0.000 2.574 136 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.220 136 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.220 136 G C 1.712 176.438 174.900 -0.290 0.000 1.173 136 G CA 1.266 46.044 45.100 -0.537 0.000 0.772 136 G HN 0.459 nan 8.290 nan 0.000 0.585 137 F N 1.267 121.031 119.950 -0.311 0.000 2.102 137 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 137 F C 2.946 178.705 175.800 -0.068 0.000 1.105 137 F CA 2.043 59.943 58.000 -0.166 0.000 1.239 137 F CB -0.014 38.849 39.000 -0.229 0.000 0.991 137 F HN 0.102 nan 8.300 nan 0.000 0.474 138 Q N -0.695 119.095 119.800 -0.016 0.000 2.291 138 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 138 Q C 1.891 178.033 176.000 0.236 0.000 0.970 138 Q CA 1.115 56.975 55.803 0.095 0.000 0.876 138 Q CB -0.676 28.220 28.738 0.264 0.000 0.935 138 Q HN 0.566 nan 8.270 nan 0.000 0.455 139 W N 0.845 122.099 121.300 -0.077 0.000 2.476 139 W HA 0.010 4.669 4.660 -0.000 0.000 0.281 139 W C 1.844 178.260 176.519 -0.173 0.000 1.230 139 W CA 0.306 57.612 57.345 -0.066 0.000 1.287 139 W CB -0.092 29.343 29.460 -0.041 0.000 1.108 139 W HN 0.131 nan 8.180 nan 0.000 0.567 140 R N -1.130 119.298 120.500 -0.120 0.000 2.225 140 R HA 0.101 4.440 4.340 -0.000 0.000 0.194 140 R C 0.013 175.665 176.300 -1.080 0.000 0.957 140 R CA 0.709 56.502 56.100 -0.511 0.000 1.042 140 R CB -0.643 29.370 30.300 -0.479 0.000 1.004 140 R HN 0.234 nan 8.270 nan 0.000 0.509 141 H N -0.433 118.322 119.070 -0.525 0.000 2.490 141 H HA 0.191 4.747 4.556 -0.000 0.000 0.230 141 H C -1.001 174.043 175.328 -0.474 0.000 1.417 141 H CA -0.848 54.877 56.048 -0.539 0.000 1.449 141 H CB -0.110 29.227 29.762 -0.707 0.000 1.649 141 H HN -0.075 nan 8.280 nan 0.000 0.519 142 F N 1.468 121.316 119.950 -0.169 0.000 2.563 142 F HA 0.289 4.816 4.527 -0.000 0.000 0.363 142 F C 1.469 177.305 175.800 0.060 0.000 1.123 142 F CA 2.440 60.430 58.000 -0.017 0.000 1.307 142 F CB 0.637 39.651 39.000 0.024 0.000 1.115 142 F HN 0.747 nan 8.300 nan 0.000 0.592 143 G N 2.964 111.656 108.800 -0.181 0.000 5.005 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.251 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.251 143 G C 0.470 175.425 174.900 0.092 0.000 1.536 143 G CA -0.017 45.115 45.100 0.054 0.000 1.060 143 G HN 1.638 nan 8.290 nan 0.000 0.683 144 A N 0.885 123.811 122.820 0.176 0.000 2.627 144 A HA 0.298 4.617 4.320 -0.000 0.000 0.227 144 A C 0.424 178.170 177.584 0.269 0.000 1.068 144 A CA 2.003 54.185 52.037 0.241 0.000 0.825 144 A CB -0.134 19.035 19.000 0.281 0.000 0.938 144 A HN 1.200 nan 8.150 nan 0.000 0.488 145 E N 0.066 120.389 120.200 0.205 0.000 2.229 145 E HA 0.381 4.730 4.350 -0.000 0.000 0.283 145 E C -0.878 175.805 176.600 0.138 0.000 1.030 145 E CA -0.160 56.319 56.400 0.132 0.000 0.836 145 E CB 0.495 30.246 29.700 0.085 0.000 1.068 145 E HN 0.507 nan 8.360 nan 0.000 0.401 146 Y N 4.278 124.505 120.300 -0.121 0.000 2.436 146 Y HA 0.178 4.728 4.550 -0.000 0.000 0.343 146 Y C 0.722 176.591 175.900 -0.052 0.000 1.008 146 Y CA -0.034 57.928 58.100 -0.231 0.000 1.241 146 Y CB 0.513 38.621 38.460 -0.587 0.000 1.153 146 Y HN 0.601 nan 8.280 nan 0.000 0.521 147 R N 2.483 122.785 120.500 -0.330 0.000 1.967 147 R HA 0.115 4.454 4.340 -0.000 0.000 0.184 147 R C -0.208 175.813 176.300 -0.465 0.000 1.350 147 R CA 1.466 57.377 56.100 -0.315 0.000 1.232 147 R CB -0.020 30.118 30.300 -0.271 0.000 0.813 147 R HN 0.846 nan 8.270 nan 0.000 0.512 148 D N -1.182 118.916 120.400 -0.503 0.000 2.636 148 D HA 0.064 4.704 4.640 -0.000 0.000 0.275 148 D C 0.645 176.777 176.300 -0.280 0.000 1.130 148 D CA -0.513 53.308 54.000 -0.299 0.000 1.031 148 D CB 0.685 41.402 40.800 -0.139 0.000 1.451 148 D HN 0.268 nan 8.370 nan 0.000 0.505 149 M N -1.130 118.451 119.600 -0.032 0.000 2.446 149 M HA -0.044 4.435 4.480 -0.000 0.000 0.263 149 M C 0.478 176.805 176.300 0.045 0.000 1.066 149 M CA 1.605 56.945 55.300 0.067 0.000 1.087 149 M CB -0.241 32.423 32.600 0.107 0.000 1.406 149 M HN 0.308 nan 8.290 nan 0.000 0.459 150 E N 0.898 121.083 120.200 -0.025 0.000 2.562 150 E HA 0.151 4.500 4.350 -0.000 0.000 0.214 150 E C 0.080 176.614 176.600 -0.110 0.000 0.979 150 E CA -0.054 56.328 56.400 -0.031 0.000 1.002 150 E CB 0.713 30.401 29.700 -0.021 0.000 1.048 150 E HN 0.593 nan 8.360 nan 0.000 0.488 151 S N 1.049 116.611 115.700 -0.229 0.000 2.592 151 S HA 0.009 4.479 4.470 -0.000 0.000 0.256 151 S C 0.083 174.350 174.600 -0.556 0.000 1.369 151 S CA -0.369 57.569 58.200 -0.436 0.000 0.984 151 S CB 0.627 63.440 63.200 -0.645 0.000 0.919 151 S HN 0.019 nan 8.310 nan 0.000 0.576 152 D N -0.447 119.613 120.400 -0.567 0.000 2.392 152 D HA 0.361 5.000 4.640 -0.000 0.000 0.228 152 D C -0.569 175.438 176.300 -0.488 0.000 1.074 152 D CA -0.455 53.309 54.000 -0.393 0.000 0.838 152 D CB 0.298 40.981 40.800 -0.194 0.000 1.067 152 D HN 0.526 nan 8.370 nan 0.000 0.511 153 Y N 1.110 121.329 120.300 -0.135 0.000 2.497 153 Y HA 0.148 4.698 4.550 -0.000 0.000 0.265 153 Y C 1.429 177.194 175.900 -0.226 0.000 1.111 153 Y CA -0.363 57.557 58.100 -0.299 0.000 1.288 153 Y CB 0.263 38.352 38.460 -0.618 0.000 1.082 153 Y HN 0.240 nan 8.280 nan 0.000 0.536 154 S N 1.428 117.173 115.700 0.074 0.000 3.723 154 S HA 0.046 4.516 4.470 -0.000 0.000 0.440 154 S C 1.282 175.961 174.600 0.131 0.000 0.901 154 S CA 1.256 59.541 58.200 0.143 0.000 1.831 154 S CB -1.102 62.148 63.200 0.084 0.000 1.036 154 S HN 0.881 nan 8.310 nan 0.000 0.614 155 G N 2.425 111.346 108.800 0.202 0.000 2.253 155 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.209 155 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.209 155 G C -0.149 174.837 174.900 0.143 0.000 0.997 155 G CA -0.126 45.060 45.100 0.145 0.000 0.640 155 G HN 0.718 nan 8.290 nan 0.000 0.496 156 Q N 0.270 120.165 119.800 0.158 0.000 2.260 156 Q HA 0.581 4.921 4.340 -0.000 0.000 0.242 156 Q C 0.628 176.769 176.000 0.234 0.000 0.932 156 Q CA -0.369 55.530 55.803 0.159 0.000 0.891 156 Q CB 1.885 30.706 28.738 0.139 0.000 1.222 156 Q HN 1.847 nan 8.270 nan 0.000 0.453 157 G N -0.392 108.521 108.800 0.189 0.000 2.699 157 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 157 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 157 G C -0.887 174.102 174.900 0.149 0.000 1.301 157 G CA -0.627 44.589 45.100 0.194 0.000 0.816 157 G HN 0.582 nan 8.290 nan 0.000 0.595 158 V N 1.412 121.412 119.914 0.143 0.000 2.461 158 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 158 V C 0.313 176.414 176.094 0.012 0.000 1.047 158 V CA 0.036 62.389 62.300 0.089 0.000 0.955 158 V CB 1.629 33.515 31.823 0.104 0.000 0.988 158 V HN 0.782 nan 8.190 nan 0.000 0.471 159 D N 4.035 124.415 120.400 -0.035 0.000 2.411 159 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 159 D C 0.849 177.123 176.300 -0.043 0.000 1.156 159 D CA 0.095 54.040 54.000 -0.091 0.000 0.874 159 D CB 1.340 42.075 40.800 -0.109 0.000 1.034 159 D HN 0.574 nan 8.370 nan 0.000 0.502 160 Q N 2.251 122.035 119.800 -0.026 0.000 2.212 160 Q HA -0.050 4.289 4.340 -0.000 0.000 0.199 160 Q C 1.604 177.580 176.000 -0.040 0.000 0.950 160 Q CA 0.391 56.179 55.803 -0.025 0.000 0.863 160 Q CB 0.371 29.104 28.738 -0.008 0.000 0.944 160 Q HN 0.437 nan 8.270 nan 0.000 0.465 161 L N 0.727 121.924 121.223 -0.044 0.000 2.156 161 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 161 L C 2.103 178.944 176.870 -0.048 0.000 1.095 161 L CA 1.685 56.487 54.840 -0.064 0.000 0.770 161 L CB -0.173 41.866 42.059 -0.034 0.000 0.914 161 L HN 0.057 nan 8.230 nan 0.000 0.439 162 Q N -0.269 119.511 119.800 -0.033 0.000 2.311 162 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 162 Q C 2.001 177.985 176.000 -0.027 0.000 0.954 162 Q CA 1.372 57.160 55.803 -0.024 0.000 0.885 162 Q CB 0.004 28.734 28.738 -0.014 0.000 0.963 162 Q HN 0.476 nan 8.270 nan 0.000 0.471 163 K N -1.023 119.361 120.400 -0.028 0.000 2.167 163 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 163 K C 1.900 178.482 176.600 -0.029 0.000 1.052 163 K CA 0.914 57.188 56.287 -0.023 0.000 0.956 163 K CB 0.129 32.618 32.500 -0.018 0.000 0.735 163 K HN 0.048 nan 8.250 nan 0.000 0.451 164 V N 2.212 122.103 119.914 -0.038 0.000 2.343 164 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 164 V C 2.261 178.294 176.094 -0.102 0.000 1.051 164 V CA 1.447 63.717 62.300 -0.052 0.000 1.036 164 V CB -0.275 31.518 31.823 -0.051 0.000 0.654 164 V HN 0.296 nan 8.190 nan 0.000 0.451 165 I N 0.063 120.575 120.570 -0.097 0.000 2.315 165 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 165 I C 2.069 178.149 176.117 -0.062 0.000 1.117 165 I CA 1.648 62.892 61.300 -0.094 0.000 1.404 165 I CB -0.589 37.378 38.000 -0.055 0.000 1.071 165 I HN 0.368 nan 8.210 nan 0.000 0.419 166 D N 0.062 120.436 120.400 -0.042 0.000 2.224 166 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 166 D C 2.072 178.353 176.300 -0.032 0.000 0.965 166 D CA 1.033 55.016 54.000 -0.029 0.000 0.852 166 D CB 0.044 40.833 40.800 -0.018 0.000 0.947 166 D HN 0.181 nan 8.370 nan 0.000 0.494 167 T N 0.664 115.195 114.554 -0.038 0.000 2.937 167 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 167 T C 1.999 176.674 174.700 -0.041 0.000 1.051 167 T CA 0.223 62.303 62.100 -0.032 0.000 1.141 167 T CB 0.127 68.983 68.868 -0.020 0.000 0.879 167 T HN 0.127 nan 8.240 nan 0.000 0.459 168 I N 1.222 121.755 120.570 -0.061 0.000 2.264 168 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 168 I C 2.362 178.446 176.117 -0.055 0.000 1.111 168 I CA 1.504 62.762 61.300 -0.070 0.000 1.382 168 I CB -0.731 37.204 38.000 -0.108 0.000 1.060 168 I HN 0.263 nan 8.210 nan 0.000 0.418 169 K N 0.646 121.018 120.400 -0.047 0.000 1.985 169 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 169 K C 2.330 178.911 176.600 -0.031 0.000 1.047 169 K CA 2.513 58.779 56.287 -0.034 0.000 0.932 169 K CB -0.196 32.289 32.500 -0.025 0.000 0.716 169 K HN 0.512 nan 8.250 nan 0.000 0.439 170 T N 0.173 114.710 114.554 -0.028 0.000 2.755 170 T HA -0.064 4.285 4.350 -0.000 0.000 0.251 170 T C 0.671 175.354 174.700 -0.029 0.000 1.044 170 T CA 0.610 62.696 62.100 -0.025 0.000 1.154 170 T CB -0.305 68.551 68.868 -0.019 0.000 0.866 170 T HN 0.149 nan 8.240 nan 0.000 0.416 171 N N 2.213 120.895 118.700 -0.030 0.000 2.558 171 N HA 0.333 5.073 4.740 -0.000 0.000 0.242 171 N C -2.734 172.748 175.510 -0.046 0.000 0.979 171 N CA -2.120 50.908 53.050 -0.036 0.000 0.931 171 N CB 1.711 40.179 38.487 -0.031 0.000 1.122 171 N HN 0.135 nan 8.380 nan 0.000 0.508 172 P HA -0.095 nan 4.420 nan 0.000 0.221 172 P C -0.351 176.885 177.300 -0.107 0.000 1.145 172 P CA 1.316 64.369 63.100 -0.077 0.000 0.795 172 P CB 0.096 31.749 31.700 -0.080 0.000 0.775 173 D N -0.156 120.186 120.400 -0.096 0.000 2.622 173 D HA 0.215 4.855 4.640 -0.000 0.000 0.262 173 D C -0.932 175.318 176.300 -0.083 0.000 1.189 173 D CA -0.463 53.464 54.000 -0.122 0.000 0.985 173 D CB -0.502 40.233 40.800 -0.107 0.000 0.994 173 D HN 0.037 nan 8.370 nan 0.000 0.513 174 D N 0.043 120.399 120.400 -0.074 0.000 2.936 174 D HA 0.276 4.916 4.640 -0.000 0.000 0.238 174 D C -0.121 176.176 176.300 -0.005 0.000 1.248 174 D CA -0.621 53.361 54.000 -0.032 0.000 0.903 174 D CB 1.287 42.074 40.800 -0.022 0.000 1.544 174 D HN -0.034 nan 8.370 nan 0.000 0.543 175 R N 2.627 123.133 120.500 0.010 0.000 2.568 175 R HA 0.317 4.656 4.340 -0.000 0.000 0.288 175 R C 0.748 177.070 176.300 0.035 0.000 1.077 175 R CA 0.148 56.271 56.100 0.040 0.000 1.102 175 R CB 0.387 30.713 30.300 0.042 0.000 1.278 175 R HN 0.225 nan 8.270 nan 0.000 0.560 176 R N -0.174 120.343 120.500 0.029 0.000 2.549 176 R HA 0.267 4.607 4.340 -0.000 0.000 0.344 176 R C -0.246 176.071 176.300 0.028 0.000 0.979 176 R CA -0.135 55.975 56.100 0.016 0.000 1.140 176 R CB 0.811 31.113 30.300 0.002 0.000 1.377 176 R HN 0.077 nan 8.270 nan 0.000 0.541 177 I N 2.148 122.758 120.570 0.067 0.000 2.278 177 I HA 0.160 4.330 4.170 -0.000 0.000 0.300 177 I C -0.276 175.927 176.117 0.143 0.000 1.174 177 I CA 0.522 61.894 61.300 0.119 0.000 1.347 177 I CB 0.099 38.210 38.000 0.184 0.000 1.473 177 I HN -0.016 nan 8.210 nan 0.000 0.595 178 I N 5.531 126.141 120.570 0.065 0.000 2.785 178 I HA 0.516 4.685 4.170 -0.000 0.000 0.302 178 I C -0.503 175.607 176.117 -0.012 0.000 1.069 178 I CA -0.800 60.499 61.300 -0.000 0.000 1.045 178 I CB 2.599 40.574 38.000 -0.040 0.000 1.236 178 I HN 0.433 nan 8.210 nan 0.000 0.429 179 M N 5.098 124.668 119.600 -0.050 0.000 2.378 179 M HA 0.429 4.909 4.480 -0.000 0.000 0.289 179 M C -1.946 174.337 176.300 -0.028 0.000 1.136 179 M CA -0.298 54.965 55.300 -0.062 0.000 0.917 179 M CB 2.113 34.639 32.600 -0.123 0.000 1.669 179 M HN 0.705 nan 8.290 nan 0.000 0.461 180 C N 2.986 122.299 119.300 0.021 0.000 2.498 180 C HA 0.905 5.364 4.460 -0.000 0.000 0.316 180 C C 0.756 175.940 174.990 0.322 0.000 1.209 180 C CA 0.065 59.145 59.018 0.104 0.000 1.518 180 C CB 1.285 28.998 27.740 -0.045 0.000 2.147 180 C HN 0.997 nan 8.230 nan 0.000 0.483 181 A N 3.915 126.992 122.820 0.429 0.000 2.358 181 A HA 0.275 4.595 4.320 -0.000 0.000 0.223 181 A C 0.452 178.333 177.584 0.495 0.000 1.218 181 A CA -0.208 52.145 52.037 0.526 0.000 0.942 181 A CB -0.018 19.357 19.000 0.624 0.000 1.005 181 A HN 0.874 nan 8.150 nan 0.000 0.514 182 W N 2.350 123.810 121.300 0.267 0.000 2.481 182 W HA 0.324 4.984 4.660 -0.000 0.000 0.320 182 W C -0.836 175.847 176.519 0.273 0.000 1.209 182 W CA -0.258 57.209 57.345 0.203 0.000 1.400 182 W CB 0.485 30.035 29.460 0.150 0.000 1.361 182 W HN 0.227 nan 8.180 nan 0.000 0.456 183 N N 7.807 126.520 118.700 0.023 0.000 2.706 183 N HA 0.218 4.957 4.740 -0.000 0.000 0.240 183 N C -1.939 173.417 175.510 -0.256 0.000 1.039 183 N CA -2.030 50.997 53.050 -0.038 0.000 0.888 183 N CB 1.485 39.759 38.487 -0.354 0.000 1.128 183 N HN 0.086 nan 8.380 nan 0.000 0.512 184 P HA -0.133 nan 4.420 nan 0.000 0.218 184 P C 1.292 178.513 177.300 -0.132 0.000 1.146 184 P CA 0.829 63.825 63.100 -0.172 0.000 0.813 184 P CB 0.459 32.200 31.700 0.068 0.000 0.778 185 R N 0.656 121.097 120.500 -0.099 0.000 2.083 185 R HA -0.135 4.204 4.340 -0.000 0.000 0.237 185 R C 1.251 177.466 176.300 -0.142 0.000 1.137 185 R CA 1.978 58.023 56.100 -0.091 0.000 0.951 185 R CB -1.445 28.811 30.300 -0.074 0.000 0.851 185 R HN 0.119 nan 8.270 nan 0.000 0.434 186 D N -0.171 120.099 120.400 -0.217 0.000 2.350 186 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 186 D C 1.698 177.833 176.300 -0.275 0.000 1.031 186 D CA -0.050 53.798 54.000 -0.254 0.000 0.861 186 D CB 0.077 40.686 40.800 -0.318 0.000 0.926 186 D HN 0.122 nan 8.370 nan 0.000 0.520 187 L N 1.846 122.885 121.223 -0.308 0.000 2.010 187 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 187 L C -0.347 176.415 176.870 -0.180 0.000 1.077 187 L CA 2.140 56.780 54.840 -0.334 0.000 0.773 187 L CB -1.893 39.906 42.059 -0.435 0.000 0.892 187 L HN 0.127 nan 8.230 nan 0.000 0.436 188 P HA -0.166 nan 4.420 nan 0.000 0.216 188 P C 1.767 179.128 177.300 0.102 0.000 1.153 188 P CA 0.968 64.067 63.100 -0.003 0.000 0.848 188 P CB -0.145 31.552 31.700 -0.005 0.000 0.787 189 L N -0.752 120.479 121.223 0.013 0.000 2.661 189 L HA -0.062 4.278 4.340 -0.000 0.000 0.236 189 L C 1.598 178.266 176.870 -0.337 0.000 1.176 189 L CA 1.391 56.181 54.840 -0.084 0.000 0.836 189 L CB -1.566 40.364 42.059 -0.215 0.000 0.960 189 L HN 0.201 nan 8.230 nan 0.000 0.455 190 M N -5.081 114.387 119.600 -0.220 0.000 2.535 190 M HA 0.622 5.102 4.480 -0.000 0.000 0.314 190 M C 1.130 177.367 176.300 -0.106 0.000 1.153 190 M CA -0.397 54.731 55.300 -0.287 0.000 0.924 190 M CB 1.383 33.816 32.600 -0.279 0.000 1.710 190 M HN -0.228 nan 8.290 nan 0.000 0.451 191 A N 2.063 124.841 122.820 -0.070 0.000 1.852 191 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 191 A C 0.905 178.628 177.584 0.230 0.000 1.215 191 A CA 1.950 54.096 52.037 0.181 0.000 0.641 191 A CB -0.672 18.464 19.000 0.228 0.000 0.838 191 A HN 0.823 nan 8.150 nan 0.000 0.450 192 L N -3.599 117.703 121.223 0.131 0.000 2.319 192 L HA 0.814 5.153 4.340 -0.000 0.000 0.267 192 L C -3.225 173.650 176.870 0.007 0.000 1.011 192 L CA -3.728 51.160 54.840 0.080 0.000 0.818 192 L CB 0.037 42.114 42.059 0.031 0.000 1.316 192 L HN -0.043 nan 8.230 nan 0.000 0.432 193 P HA 0.439 nan 4.420 nan 0.000 0.278 193 P C -2.688 174.634 177.300 0.037 0.000 1.238 193 P CA -1.437 61.635 63.100 -0.047 0.000 0.794 193 P CB -0.364 31.337 31.700 0.003 0.000 0.955 194 P HA -0.007 nan 4.420 nan 0.000 0.265 194 P C 0.364 177.847 177.300 0.305 0.000 1.187 194 P CA 0.218 63.384 63.100 0.110 0.000 0.766 194 P CB 0.157 32.005 31.700 0.246 0.000 0.820 195 C N 0.871 120.314 119.300 0.239 0.000 2.485 195 C HA -0.015 4.445 4.460 -0.000 0.000 0.278 195 C C 1.093 176.265 174.990 0.303 0.000 1.356 195 C CA 0.286 59.435 59.018 0.219 0.000 1.747 195 C CB -1.383 26.443 27.740 0.143 0.000 2.001 195 C HN 0.567 nan 8.230 nan 0.000 0.501 196 H N 1.365 120.736 119.070 0.501 0.000 3.045 196 H HA 0.407 4.963 4.556 -0.000 0.000 0.254 196 H C 1.201 176.795 175.328 0.443 0.000 1.747 196 H CA 0.080 56.354 56.048 0.377 0.000 1.444 196 H CB -0.373 29.590 29.762 0.335 0.000 1.778 196 H HN 0.380 nan 8.280 nan 0.000 0.544 197 A N 3.359 126.461 122.820 0.470 0.000 1.849 197 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 197 A C 0.967 178.752 177.584 0.334 0.000 1.202 197 A CA 1.816 54.102 52.037 0.415 0.000 0.629 197 A CB -0.171 18.971 19.000 0.236 0.000 0.834 197 A HN 0.570 nan 8.150 nan 0.000 0.447 198 L N -4.353 117.004 121.223 0.223 0.000 2.568 198 L HA 0.706 5.045 4.340 -0.000 0.000 0.257 198 L C -0.731 176.120 176.870 -0.032 0.000 1.024 198 L CA -0.972 53.928 54.840 0.101 0.000 0.854 198 L CB 1.546 43.628 42.059 0.038 0.000 1.460 198 L HN 0.701 nan 8.230 nan 0.000 0.409 199 C N 0.037 119.268 119.300 -0.115 0.000 2.994 199 C HA 0.877 5.337 4.460 -0.000 0.000 0.305 199 C C -0.780 173.989 174.990 -0.368 0.000 1.251 199 C CA -0.404 58.451 59.018 -0.271 0.000 1.478 199 C CB 1.395 28.923 27.740 -0.354 0.000 1.922 199 C HN 1.221 nan 8.230 nan 0.000 0.472 200 Q N 0.731 120.265 119.800 -0.443 0.000 2.394 200 Q HA 0.795 5.135 4.340 -0.000 0.000 0.273 200 Q C -1.796 173.871 176.000 -0.553 0.000 1.089 200 Q CA -0.408 55.171 55.803 -0.373 0.000 0.812 200 Q CB 1.801 30.439 28.738 -0.167 0.000 1.353 200 Q HN 0.748 nan 8.270 nan 0.000 0.438 201 F N 1.425 121.403 119.950 0.047 0.000 2.575 201 F HA 0.614 5.140 4.527 -0.001 0.000 0.330 201 F C -0.972 174.923 175.800 0.158 0.000 1.056 201 F CA -0.810 57.246 58.000 0.093 0.000 0.964 201 F CB 1.541 40.572 39.000 0.052 0.000 1.258 201 F HN 0.507 nan 8.300 nan 0.000 0.484 202 Y N 0.619 121.061 120.300 0.235 0.000 2.314 202 Y HA 0.557 5.107 4.550 -0.001 0.000 0.317 202 Y C -2.082 173.867 175.900 0.081 0.000 1.234 202 Y CA -1.025 57.137 58.100 0.103 0.000 1.111 202 Y CB 1.123 39.616 38.460 0.055 0.000 1.283 202 Y HN 0.391 nan 8.280 nan 0.000 0.418 203 V N 7.267 127.039 119.914 -0.237 0.000 2.350 203 V HA 0.668 4.788 4.120 -0.000 0.000 0.276 203 V C -0.737 175.095 176.094 -0.437 0.000 1.028 203 V CA -0.731 61.430 62.300 -0.230 0.000 0.860 203 V CB 1.077 32.806 31.823 -0.157 0.000 0.990 203 V HN 0.571 nan 8.190 nan 0.000 0.453 204 V N 5.004 124.781 119.914 -0.228 0.000 2.686 204 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 204 V C 0.180 176.250 176.094 -0.040 0.000 1.065 204 V CA -0.583 61.629 62.300 -0.147 0.000 0.894 204 V CB 1.683 33.476 31.823 -0.050 0.000 1.004 204 V HN 1.055 nan 8.190 nan 0.000 0.424 205 N N 4.125 122.799 118.700 -0.044 0.000 2.727 205 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 205 N C 0.426 175.925 175.510 -0.020 0.000 1.048 205 N CA 0.689 53.725 53.050 -0.022 0.000 0.714 205 N CB -0.964 37.520 38.487 -0.005 0.000 0.959 205 N HN 0.940 nan 8.380 nan 0.000 0.544 206 S N -1.928 113.753 115.700 -0.032 0.000 3.490 206 S HA -0.220 4.250 4.470 -0.000 0.000 0.301 206 S C -0.177 174.410 174.600 -0.021 0.000 1.233 206 S CA 1.377 59.559 58.200 -0.029 0.000 0.914 206 S CB -0.623 62.561 63.200 -0.026 0.000 1.047 206 S HN 0.621 nan 8.310 nan 0.000 0.602 207 E N -0.189 120.007 120.200 -0.008 0.000 2.195 207 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 207 E C -0.625 175.996 176.600 0.035 0.000 0.923 207 E CA -0.867 55.541 56.400 0.012 0.000 0.790 207 E CB 1.493 31.213 29.700 0.033 0.000 1.155 207 E HN 0.139 nan 8.360 nan 0.000 0.402 208 L N 1.932 123.182 121.223 0.043 0.000 2.298 208 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 208 L C -0.865 176.105 176.870 0.167 0.000 1.013 208 L CA 0.051 54.946 54.840 0.092 0.000 0.824 208 L CB 1.357 43.432 42.059 0.027 0.000 1.221 208 L HN 0.360 nan 8.230 nan 0.000 0.418 209 S N 3.163 119.025 115.700 0.269 0.000 2.704 209 S HA 0.753 5.222 4.470 -0.000 0.000 0.305 209 S C -1.279 173.503 174.600 0.303 0.000 1.107 209 S CA -0.554 57.793 58.200 0.244 0.000 0.993 209 S CB 1.661 64.969 63.200 0.179 0.000 1.110 209 S HN 0.820 nan 8.310 nan 0.000 0.534 210 C N 1.678 121.102 119.300 0.207 0.000 2.891 210 C HA 0.677 5.137 4.460 -0.000 0.000 0.342 210 C C -1.385 173.584 174.990 -0.035 0.000 1.126 210 C CA -0.294 58.806 59.018 0.137 0.000 1.322 210 C CB 0.901 28.863 27.740 0.371 0.000 1.763 210 C HN 0.950 nan 8.230 nan 0.000 0.491 211 Q N 3.604 123.273 119.800 -0.219 0.000 2.375 211 Q HA 0.781 5.120 4.340 -0.000 0.000 0.271 211 Q C -1.957 173.871 176.000 -0.286 0.000 1.074 211 Q CA -0.667 54.948 55.803 -0.314 0.000 0.808 211 Q CB 2.121 30.683 28.738 -0.293 0.000 1.327 211 Q HN 0.820 nan 8.270 nan 0.000 0.441 212 L N 3.458 124.500 121.223 -0.302 0.000 2.365 212 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 212 L C -1.925 174.811 176.870 -0.224 0.000 1.000 212 L CA -0.545 54.139 54.840 -0.260 0.000 0.819 212 L CB 1.640 43.536 42.059 -0.271 0.000 1.284 212 L HN 0.709 nan 8.230 nan 0.000 0.418 213 Y N 3.952 124.124 120.300 -0.212 0.000 2.342 213 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 213 Y C -0.455 175.398 175.900 -0.078 0.000 0.965 213 Y CA -0.105 57.888 58.100 -0.179 0.000 1.159 213 Y CB 1.048 39.419 38.460 -0.148 0.000 1.157 213 Y HN 0.647 nan 8.280 nan 0.000 0.486 214 Q N 5.633 125.208 119.800 -0.374 0.000 2.316 214 Q HA 0.293 4.633 4.340 -0.000 0.000 0.264 214 Q C 0.791 176.646 176.000 -0.242 0.000 0.987 214 Q CA -0.747 55.002 55.803 -0.090 0.000 0.852 214 Q CB 1.264 30.015 28.738 0.020 0.000 1.287 214 Q HN 0.933 nan 8.270 nan 0.000 0.448 215 R N 0.837 121.386 120.500 0.082 0.000 2.115 215 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 215 R C 0.475 176.860 176.300 0.142 0.000 1.100 215 R CA 0.553 56.751 56.100 0.165 0.000 0.980 215 R CB 0.244 30.669 30.300 0.208 0.000 0.875 215 R HN 0.251 nan 8.270 nan 0.000 0.445 216 S N -0.485 115.302 115.700 0.145 0.000 2.572 216 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 216 S C -1.191 173.490 174.600 0.136 0.000 1.150 216 S CA -0.489 57.824 58.200 0.188 0.000 0.944 216 S CB 2.009 65.367 63.200 0.264 0.000 1.071 216 S HN 0.451 nan 8.310 nan 0.000 0.479 217 G N 2.301 111.095 108.800 -0.010 0.000 2.732 217 G HA2 0.494 4.454 3.960 -0.000 0.000 0.295 217 G HA3 0.494 4.454 3.960 -0.000 0.000 0.295 217 G C -1.781 172.888 174.900 -0.386 0.000 1.456 217 G CA -0.630 44.430 45.100 -0.067 0.000 1.050 217 G HN 0.643 nan 8.290 nan 0.000 0.525 218 D N 2.945 123.263 120.400 -0.137 0.000 2.317 218 D HA 0.290 4.930 4.640 -0.000 0.000 0.234 218 D C 1.612 177.946 176.300 0.057 0.000 1.112 218 D CA -0.659 53.296 54.000 -0.075 0.000 0.840 218 D CB 0.893 41.855 40.800 0.271 0.000 1.078 218 D HN 0.059 nan 8.370 nan 0.000 0.486 219 M N 3.119 122.755 119.600 0.059 0.000 2.086 219 M HA 0.043 4.523 4.480 -0.000 0.000 0.261 219 M C 2.198 178.634 176.300 0.226 0.000 1.067 219 M CA 1.445 56.852 55.300 0.178 0.000 1.116 219 M CB -1.729 30.992 32.600 0.202 0.000 1.348 219 M HN 0.643 nan 8.290 nan 0.000 0.407 220 G N 1.583 110.499 108.800 0.194 0.000 2.853 220 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 220 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 220 G C 1.203 176.157 174.900 0.090 0.000 1.198 220 G CA 2.082 47.236 45.100 0.090 0.000 0.767 220 G HN 0.489 nan 8.290 nan 0.000 0.657 221 L N -1.692 119.607 121.223 0.127 0.000 3.500 221 L HA 0.363 4.703 4.340 -0.000 0.000 0.320 221 L C 2.161 179.125 176.870 0.156 0.000 1.205 221 L CA 1.133 56.053 54.840 0.133 0.000 1.117 221 L CB -0.819 41.294 42.059 0.091 0.000 1.542 221 L HN 0.322 nan 8.230 nan 0.000 0.622 222 G N 1.544 110.431 108.800 0.145 0.000 2.456 222 G HA2 0.015 3.975 3.960 -0.000 0.000 0.213 222 G HA3 0.015 3.975 3.960 -0.000 0.000 0.213 222 G C 1.442 176.444 174.900 0.169 0.000 1.215 222 G CA 1.347 46.535 45.100 0.147 0.000 0.805 222 G HN 0.020 nan 8.290 nan 0.000 0.537 223 V N 2.535 122.502 119.914 0.089 0.000 2.231 223 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 223 V C 0.413 176.426 176.094 -0.135 0.000 1.058 223 V CA 2.634 64.904 62.300 -0.050 0.000 1.022 223 V CB -1.440 30.290 31.823 -0.155 0.000 0.640 223 V HN 0.289 nan 8.190 nan 0.000 0.445 224 P HA -0.221 nan 4.420 nan 0.000 0.216 224 P C 1.737 179.038 177.300 0.000 0.000 1.154 224 P CA 1.754 64.808 63.100 -0.076 0.000 0.865 224 P CB -0.177 31.579 31.700 0.094 0.000 0.789 225 F N 0.550 120.500 119.950 -0.001 0.000 2.102 225 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 225 F C 1.803 177.615 175.800 0.021 0.000 1.105 225 F CA 1.734 59.755 58.000 0.035 0.000 1.239 225 F CB -0.720 38.332 39.000 0.087 0.000 0.991 225 F HN -0.108 nan 8.300 nan 0.000 0.474 226 N N 0.616 119.500 118.700 0.307 0.000 2.084 226 N HA -0.181 4.558 4.740 -0.000 0.000 0.190 226 N C 1.938 177.483 175.510 0.057 0.000 1.030 226 N CA 1.739 54.964 53.050 0.291 0.000 0.849 226 N CB -0.248 38.455 38.487 0.361 0.000 1.012 226 N HN 0.263 nan 8.380 nan 0.000 0.423 227 I N 1.313 121.797 120.570 -0.143 0.000 2.087 227 I HA -0.337 3.832 4.170 -0.000 0.000 0.240 227 I C 2.485 178.328 176.117 -0.458 0.000 1.054 227 I CA 1.418 62.529 61.300 -0.314 0.000 1.311 227 I CB -0.645 37.104 38.000 -0.419 0.000 1.024 227 I HN 0.213 nan 8.210 nan 0.000 0.402 228 A N -0.164 122.465 122.820 -0.317 0.000 1.933 228 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 228 A C 2.503 179.998 177.584 -0.148 0.000 1.175 228 A CA 2.115 54.042 52.037 -0.184 0.000 0.628 228 A CB -0.701 18.271 19.000 -0.048 0.000 0.814 228 A HN 0.462 nan 8.150 nan 0.000 0.444 229 S N -1.884 113.669 115.700 -0.245 0.000 2.383 229 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 229 S C 1.840 176.207 174.600 -0.388 0.000 1.026 229 S CA 1.480 59.505 58.200 -0.292 0.000 0.981 229 S CB -0.472 62.608 63.200 -0.199 0.000 0.818 229 S HN 0.614 nan 8.310 nan 0.000 0.472 230 Y N 1.270 121.365 120.300 -0.342 0.000 2.397 230 Y HA 0.342 4.892 4.550 -0.000 0.000 0.292 230 Y C 2.676 178.289 175.900 -0.479 0.000 1.115 230 Y CA 0.407 58.288 58.100 -0.366 0.000 1.208 230 Y CB -0.688 37.587 38.460 -0.309 0.000 1.046 230 Y HN 0.347 nan 8.280 nan 0.000 0.552 231 A N 0.338 122.742 122.820 -0.693 0.000 1.903 231 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 231 A C 2.142 179.730 177.584 0.006 0.000 1.191 231 A CA 2.233 53.960 52.037 -0.518 0.000 0.638 231 A CB -1.107 17.325 19.000 -0.946 0.000 0.823 231 A HN 0.449 nan 8.150 nan 0.000 0.451 232 L N -0.961 120.334 121.223 0.120 0.000 2.109 232 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 232 L C 2.157 179.077 176.870 0.085 0.000 1.086 232 L CA 2.088 57.087 54.840 0.264 0.000 0.760 232 L CB -0.821 41.311 42.059 0.122 0.000 0.910 232 L HN 0.326 nan 8.230 nan 0.000 0.437 233 L N -0.432 120.766 121.223 -0.042 0.000 2.046 233 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 233 L C 2.249 179.162 176.870 0.070 0.000 1.077 233 L CA 2.477 57.289 54.840 -0.046 0.000 0.747 233 L CB -1.236 40.765 42.059 -0.096 0.000 0.896 233 L HN 0.384 nan 8.230 nan 0.000 0.432 234 T N -1.037 113.613 114.554 0.160 0.000 2.580 234 T HA -0.280 4.070 4.350 -0.000 0.000 0.265 234 T C 1.728 176.517 174.700 0.149 0.000 1.063 234 T CA 2.300 64.516 62.100 0.192 0.000 1.170 234 T CB -0.839 68.149 68.868 0.201 0.000 0.863 234 T HN 0.403 nan 8.240 nan 0.000 0.418 235 Y N 1.382 121.753 120.300 0.117 0.000 2.151 235 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 235 Y C 2.738 178.753 175.900 0.191 0.000 1.166 235 Y CA 1.302 59.511 58.100 0.181 0.000 1.163 235 Y CB -0.607 38.014 38.460 0.267 0.000 0.974 235 Y HN 0.168 nan 8.280 nan 0.000 0.511 236 M N -0.431 119.326 119.600 0.262 0.000 2.080 236 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 236 M C 2.019 178.406 176.300 0.145 0.000 1.068 236 M CA 1.786 57.130 55.300 0.074 0.000 1.109 236 M CB -0.611 31.750 32.600 -0.399 0.000 1.342 236 M HN 0.296 nan 8.290 nan 0.000 0.405 237 I N -0.189 120.401 120.570 0.034 0.000 2.439 237 I HA -0.127 4.042 4.170 -0.000 0.000 0.251 237 I C 2.747 178.883 176.117 0.030 0.000 1.139 237 I CA 0.894 62.183 61.300 -0.018 0.000 1.438 237 I CB -1.046 36.820 38.000 -0.222 0.000 1.085 237 I HN 0.206 nan 8.210 nan 0.000 0.427 238 A N 1.118 123.968 122.820 0.049 0.000 1.858 238 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 238 A C 2.240 179.885 177.584 0.102 0.000 1.190 238 A CA 2.131 54.186 52.037 0.029 0.000 0.617 238 A CB -1.225 17.757 19.000 -0.030 0.000 0.827 238 A HN 0.505 nan 8.150 nan 0.000 0.443 239 H N -0.285 118.856 119.070 0.118 0.000 2.265 239 H HA -0.185 4.370 4.556 -0.000 0.000 0.293 239 H C 1.765 177.175 175.328 0.136 0.000 1.089 239 H CA 2.469 58.614 56.048 0.160 0.000 1.244 239 H CB -0.257 29.683 29.762 0.297 0.000 1.355 239 H HN 0.428 nan 8.280 nan 0.000 0.485 240 I N 0.081 120.911 120.570 0.434 0.000 2.567 240 I HA -0.211 3.958 4.170 -0.000 0.000 0.257 240 I C 1.976 178.165 176.117 0.120 0.000 1.184 240 I CA 1.714 63.189 61.300 0.290 0.000 1.451 240 I CB -0.120 38.049 38.000 0.282 0.000 1.089 240 I HN 0.499 nan 8.210 nan 0.000 0.441 241 T N -3.153 111.439 114.554 0.065 0.000 3.022 241 T HA 0.510 4.860 4.350 -0.000 0.000 0.250 241 T C 1.437 176.127 174.700 -0.018 0.000 1.060 241 T CA 0.366 62.469 62.100 0.005 0.000 1.013 241 T CB 0.887 69.738 68.868 -0.028 0.000 0.982 241 T HN 0.460 nan 8.240 nan 0.000 0.508 242 G N 1.808 110.591 108.800 -0.030 0.000 2.981 242 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.199 242 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.199 242 G C -0.069 174.799 174.900 -0.053 0.000 1.586 242 G CA -0.425 44.645 45.100 -0.050 0.000 1.162 242 G HN 0.531 nan 8.290 nan 0.000 0.538 243 L N 2.255 123.453 121.223 -0.041 0.000 2.498 243 L HA 0.333 4.672 4.340 -0.000 0.000 0.293 243 L C 1.177 178.021 176.870 -0.044 0.000 1.271 243 L CA 0.740 55.556 54.840 -0.040 0.000 0.831 243 L CB 0.124 42.160 42.059 -0.039 0.000 1.091 243 L HN 0.666 nan 8.230 nan 0.000 0.535 244 K N 0.494 120.866 120.400 -0.045 0.000 2.098 244 K HA 0.537 4.857 4.320 -0.000 0.000 0.258 244 K C -2.648 173.898 176.600 -0.089 0.000 0.973 244 K CA -2.123 54.127 56.287 -0.063 0.000 0.898 244 K CB 0.704 33.178 32.500 -0.042 0.000 1.057 244 K HN 0.109 nan 8.250 nan 0.000 0.447 245 P HA -0.152 nan 4.420 nan 0.000 0.261 245 P C -0.291 176.951 177.300 -0.096 0.000 1.158 245 P CA 0.648 63.599 63.100 -0.248 0.000 0.758 245 P CB 0.683 32.101 31.700 -0.470 0.000 0.763 246 G N 2.576 111.361 108.800 -0.025 0.000 2.667 246 G HA2 0.185 4.144 3.960 -0.000 0.000 0.209 246 G HA3 0.185 4.144 3.960 -0.000 0.000 0.209 246 G C -0.550 174.381 174.900 0.052 0.000 1.963 246 G CA 0.107 45.225 45.100 0.031 0.000 0.728 246 G HN 0.374 nan 8.290 nan 0.000 0.807 247 D N -0.904 119.546 120.400 0.082 0.000 2.423 247 D HA 0.605 5.245 4.640 -0.000 0.000 0.235 247 D C -1.682 174.730 176.300 0.188 0.000 1.011 247 D CA -0.283 53.778 54.000 0.102 0.000 0.963 247 D CB 2.708 43.527 40.800 0.031 0.000 1.349 247 D HN 0.094 nan 8.370 nan 0.000 0.508 248 F N 1.500 121.475 119.950 0.042 0.000 2.547 248 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 248 F C -1.657 174.177 175.800 0.056 0.000 1.121 248 F CA -0.828 57.204 58.000 0.054 0.000 0.911 248 F CB 0.970 40.014 39.000 0.074 0.000 1.179 248 F HN 0.047 nan 8.300 nan 0.000 0.443 249 I N 5.270 125.295 120.570 -0.909 0.000 2.436 249 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 249 I C -1.104 174.455 176.117 -0.930 0.000 1.010 249 I CA -0.622 60.251 61.300 -0.711 0.000 1.098 249 I CB 1.168 38.904 38.000 -0.440 0.000 1.266 249 I HN 0.712 nan 8.210 nan 0.000 0.434 250 H N 4.535 123.167 119.070 -0.730 0.000 2.638 250 H HA 0.532 5.087 4.556 -0.000 0.000 0.303 250 H C -0.903 174.226 175.328 -0.333 0.000 1.034 250 H CA -0.013 55.740 56.048 -0.491 0.000 1.225 250 H CB 0.882 30.586 29.762 -0.098 0.000 1.394 250 H HN 0.577 nan 8.280 nan 0.000 0.477 251 T N 6.478 120.620 114.554 -0.687 0.000 2.795 251 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 251 T C -0.029 174.157 174.700 -0.855 0.000 0.980 251 T CA -0.694 61.026 62.100 -0.632 0.000 1.012 251 T CB 0.748 69.345 68.868 -0.451 0.000 0.936 251 T HN 0.437 nan 8.240 nan 0.000 0.457 252 L N 1.925 122.722 121.223 -0.711 0.000 2.334 252 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 252 L C 1.304 177.770 176.870 -0.672 0.000 1.013 252 L CA -0.664 53.794 54.840 -0.637 0.000 0.816 252 L CB 1.701 43.547 42.059 -0.355 0.000 1.278 252 L HN 0.839 nan 8.230 nan 0.000 0.431 253 G N 0.227 108.675 108.800 -0.588 0.000 2.620 253 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.200 253 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.200 253 G C -0.099 174.725 174.900 -0.128 0.000 1.710 253 G CA 0.013 44.874 45.100 -0.399 0.000 0.919 253 G HN 0.585 nan 8.290 nan 0.000 0.455 254 D N 1.725 122.274 120.400 0.249 0.000 2.435 254 D HA 0.449 5.089 4.640 -0.000 0.000 0.230 254 D C 0.213 176.603 176.300 0.149 0.000 1.215 254 D CA -0.317 53.880 54.000 0.328 0.000 0.947 254 D CB 0.159 41.170 40.800 0.351 0.000 1.048 254 D HN 0.320 nan 8.370 nan 0.000 0.512 255 A N 5.485 128.340 122.820 0.057 0.000 2.350 255 A HA 0.364 4.683 4.320 -0.000 0.000 0.293 255 A C 0.095 177.684 177.584 0.008 0.000 1.231 255 A CA -0.454 51.565 52.037 -0.031 0.000 0.883 255 A CB 0.012 19.007 19.000 -0.009 0.000 1.133 255 A HN 0.717 nan 8.150 nan 0.000 0.533 256 H N 0.617 119.706 119.070 0.032 0.000 2.797 256 H HA 0.778 5.334 4.556 -0.000 0.000 0.372 256 H C -1.755 173.552 175.328 -0.035 0.000 1.168 256 H CA -1.262 54.766 56.048 -0.032 0.000 1.163 256 H CB 1.779 31.471 29.762 -0.117 0.000 1.778 256 H HN 0.429 nan 8.280 nan 0.000 0.551 257 I N 2.443 123.065 120.570 0.087 0.000 2.512 257 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 257 I C -0.851 175.327 176.117 0.102 0.000 1.069 257 I CA -0.641 60.736 61.300 0.130 0.000 1.056 257 I CB 1.381 39.462 38.000 0.135 0.000 1.229 257 I HN 0.521 nan 8.210 nan 0.000 0.429 258 Y N 4.904 125.359 120.300 0.258 0.000 2.469 258 Y HA -0.084 4.465 4.550 -0.000 0.000 0.353 258 Y C 0.955 176.869 175.900 0.024 0.000 1.269 258 Y CA 0.135 58.285 58.100 0.083 0.000 1.504 258 Y CB 0.419 38.818 38.460 -0.103 0.000 1.369 258 Y HN 0.528 nan 8.280 nan 0.000 0.654 259 L N 1.753 123.092 121.223 0.193 0.000 1.961 259 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 259 L C 1.833 178.732 176.870 0.047 0.000 1.075 259 L CA 1.704 56.598 54.840 0.091 0.000 0.749 259 L CB -0.947 41.153 42.059 0.068 0.000 0.890 259 L HN 0.810 nan 8.230 nan 0.000 0.433 260 N N -1.284 117.389 118.700 -0.045 0.000 2.668 260 N HA -0.178 4.562 4.740 -0.000 0.000 0.201 260 N C 0.492 175.979 175.510 -0.038 0.000 1.408 260 N CA 0.632 53.638 53.050 -0.073 0.000 0.905 260 N CB -0.674 37.725 38.487 -0.146 0.000 1.093 260 N HN 0.521 nan 8.380 nan 0.000 0.453 261 H N -0.371 118.772 119.070 0.121 0.000 3.058 261 H HA 0.299 4.855 4.556 -0.000 0.000 0.266 261 H C 1.779 177.163 175.328 0.093 0.000 1.135 261 H CA -0.611 55.506 56.048 0.115 0.000 1.174 261 H CB 0.703 30.565 29.762 0.167 0.000 1.581 261 H HN 0.086 nan 8.280 nan 0.000 0.553 262 I N 0.668 121.346 120.570 0.180 0.000 2.052 262 I HA -0.235 3.935 4.170 -0.000 0.000 0.235 262 I C 2.138 178.312 176.117 0.096 0.000 1.046 262 I CA 1.372 62.744 61.300 0.120 0.000 1.308 262 I CB -0.542 37.507 38.000 0.081 0.000 1.031 262 I HN 0.153 nan 8.210 nan 0.000 0.395 263 E N 0.799 121.049 120.200 0.083 0.000 2.051 263 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 263 E C 0.054 176.695 176.600 0.068 0.000 0.991 263 E CA 1.169 57.607 56.400 0.064 0.000 0.799 263 E CB -1.958 27.773 29.700 0.052 0.000 0.748 263 E HN 0.372 nan 8.360 nan 0.000 0.449 264 P HA -0.192 nan 4.420 nan 0.000 0.219 264 P C 1.113 178.444 177.300 0.052 0.000 1.159 264 P CA 1.402 64.549 63.100 0.079 0.000 0.944 264 P CB 0.048 31.819 31.700 0.119 0.000 0.792 265 L N -2.140 119.115 121.223 0.054 0.000 2.728 265 L HA 0.205 4.545 4.340 -0.000 0.000 0.238 265 L C 2.003 178.888 176.870 0.025 0.000 1.143 265 L CA 0.479 55.337 54.840 0.029 0.000 0.937 265 L CB -1.333 40.735 42.059 0.015 0.000 1.225 265 L HN -0.019 nan 8.230 nan 0.000 0.507 266 K N 0.332 120.755 120.400 0.039 0.000 2.211 266 K HA -0.187 4.132 4.320 -0.000 0.000 0.204 266 K C 1.942 178.553 176.600 0.018 0.000 1.047 266 K CA 1.182 57.486 56.287 0.028 0.000 0.935 266 K CB 0.207 32.727 32.500 0.034 0.000 0.728 266 K HN 0.051 nan 8.250 nan 0.000 0.452 267 I N 1.797 122.380 120.570 0.022 0.000 2.202 267 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 267 I C 2.413 178.539 176.117 0.014 0.000 1.091 267 I CA 1.347 62.659 61.300 0.020 0.000 1.368 267 I CB -0.932 37.084 38.000 0.027 0.000 1.058 267 I HN 0.369 nan 8.210 nan 0.000 0.410 268 Q N 0.263 120.069 119.800 0.009 0.000 2.135 268 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 268 Q C 2.359 178.339 176.000 -0.033 0.000 0.981 268 Q CA 1.487 57.286 55.803 -0.007 0.000 0.856 268 Q CB -0.127 28.604 28.738 -0.012 0.000 0.902 268 Q HN 0.469 nan 8.270 nan 0.000 0.425 269 L N 0.173 121.376 121.223 -0.032 0.000 2.051 269 L HA -0.294 4.045 4.340 -0.000 0.000 0.214 269 L C 2.361 179.212 176.870 -0.031 0.000 1.076 269 L CA 1.671 56.487 54.840 -0.040 0.000 0.758 269 L CB -0.287 41.759 42.059 -0.022 0.000 0.890 269 L HN 0.354 nan 8.230 nan 0.000 0.433 270 Q N -0.484 119.308 119.800 -0.013 0.000 2.245 270 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 270 Q C 0.553 176.550 176.000 -0.004 0.000 0.955 270 Q CA 0.354 56.154 55.803 -0.005 0.000 0.870 270 Q CB -0.057 28.685 28.738 0.006 0.000 0.945 270 Q HN 0.494 nan 8.270 nan 0.000 0.461 271 R N 1.279 121.777 120.500 -0.004 0.000 2.734 271 R HA 0.076 4.416 4.340 -0.000 0.000 0.266 271 R C -0.029 176.221 176.300 -0.083 0.000 1.044 271 R CA -0.007 56.094 56.100 0.002 0.000 1.128 271 R CB 0.218 30.572 30.300 0.090 0.000 1.010 271 R HN -0.030 nan 8.270 nan 0.000 0.461 272 E N 3.583 123.747 120.200 -0.060 0.000 2.046 272 E HA 0.187 4.537 4.350 -0.000 0.000 0.279 272 E C -1.988 174.446 176.600 -0.276 0.000 0.989 272 E CA -2.517 53.813 56.400 -0.118 0.000 0.798 272 E CB 0.778 30.455 29.700 -0.037 0.000 1.086 272 E HN 0.403 nan 8.360 nan 0.000 0.399 273 P HA -0.174 nan 4.420 nan 0.000 0.258 273 P C -0.820 176.147 177.300 -0.556 0.000 1.128 273 P CA 0.911 63.693 63.100 -0.530 0.000 0.760 273 P CB 0.143 31.458 31.700 -0.641 0.000 0.715 274 R N 5.230 125.501 120.500 -0.382 0.000 2.428 274 R HA 0.360 4.700 4.340 -0.000 0.000 0.294 274 R C -1.980 174.249 176.300 -0.118 0.000 1.000 274 R CA -2.066 53.934 56.100 -0.167 0.000 0.960 274 R CB 0.109 30.430 30.300 0.035 0.000 1.076 274 R HN 0.330 nan 8.270 nan 0.000 0.475 275 P HA -0.215 nan 4.420 nan 0.000 0.265 275 P C -0.612 176.848 177.300 0.267 0.000 1.151 275 P CA 0.855 64.073 63.100 0.196 0.000 0.755 275 P CB 0.221 32.002 31.700 0.133 0.000 0.756 276 F N 4.273 124.423 119.950 0.332 0.000 2.553 276 F HA 0.106 4.633 4.527 -0.000 0.000 0.356 276 F C -0.772 175.119 175.800 0.151 0.000 1.142 276 F CA -1.715 56.412 58.000 0.212 0.000 1.322 276 F CB -1.275 37.798 39.000 0.122 0.000 1.126 276 F HN 0.338 nan 8.300 nan 0.000 0.599 277 P HA 0.061 nan 4.420 nan 0.000 0.302 277 P C -0.559 176.810 177.300 0.114 0.000 1.301 277 P CA 0.023 63.219 63.100 0.161 0.000 0.770 277 P CB 0.741 32.436 31.700 -0.008 0.000 1.458 278 K N -2.223 118.171 120.400 -0.011 0.000 2.533 278 K HA 0.637 4.957 4.320 -0.000 0.000 0.284 278 K C -1.543 174.956 176.600 -0.169 0.000 1.025 278 K CA -0.790 55.499 56.287 0.002 0.000 0.900 278 K CB 1.748 34.266 32.500 0.030 0.000 1.519 278 K HN 0.305 nan 8.250 nan 0.000 0.432 279 L N 1.353 122.490 121.223 -0.142 0.000 2.562 279 L HA 0.454 4.793 4.340 -0.000 0.000 0.266 279 L C -1.469 175.353 176.870 -0.080 0.000 0.949 279 L CA -0.387 54.285 54.840 -0.280 0.000 0.879 279 L CB 1.501 43.171 42.059 -0.648 0.000 1.278 279 L HN 0.487 nan 8.230 nan 0.000 0.404 280 R N 5.873 126.340 120.500 -0.055 0.000 2.604 280 R HA 0.627 4.967 4.340 -0.000 0.000 0.287 280 R C -0.925 175.365 176.300 -0.017 0.000 0.970 280 R CA -0.965 55.143 56.100 0.012 0.000 0.946 280 R CB 1.787 32.086 30.300 -0.002 0.000 1.127 280 R HN 0.507 nan 8.270 nan 0.000 0.473 281 I N 4.023 124.610 120.570 0.029 0.000 2.287 281 I HA 0.082 4.251 4.170 -0.000 0.000 0.290 281 I C 1.486 177.533 176.117 -0.117 0.000 1.069 281 I CA -0.205 61.023 61.300 -0.120 0.000 1.237 281 I CB 0.451 38.428 38.000 -0.039 0.000 1.418 281 I HN 0.613 nan 8.210 nan 0.000 0.481 282 L N 5.368 126.472 121.223 -0.198 0.000 2.447 282 L HA -0.130 4.210 4.340 -0.000 0.000 0.225 282 L C 1.077 177.877 176.870 -0.117 0.000 1.148 282 L CA 1.319 56.082 54.840 -0.129 0.000 0.808 282 L CB -0.482 41.505 42.059 -0.120 0.000 0.928 282 L HN 0.702 nan 8.230 nan 0.000 0.448 283 R N -1.339 119.061 120.500 -0.166 0.000 2.810 283 R HA 0.417 4.757 4.340 -0.000 0.000 0.266 283 R C -0.845 175.403 176.300 -0.086 0.000 1.061 283 R CA -1.069 54.961 56.100 -0.117 0.000 0.943 283 R CB 0.854 31.070 30.300 -0.141 0.000 1.237 283 R HN -0.313 nan 8.270 nan 0.000 0.459 284 K N 1.925 122.311 120.400 -0.023 0.000 2.253 284 K HA 0.299 4.619 4.320 -0.000 0.000 0.277 284 K C -1.178 175.391 176.600 -0.052 0.000 1.053 284 K CA -0.321 56.026 56.287 0.101 0.000 0.892 284 K CB 1.286 33.824 32.500 0.064 0.000 1.102 284 K HN 0.508 nan 8.250 nan 0.000 0.469 285 V N 4.183 124.015 119.914 -0.137 0.000 2.667 285 V HA 0.252 4.371 4.120 -0.000 0.000 0.308 285 V C 0.701 176.734 176.094 -0.102 0.000 1.048 285 V CA -0.612 61.489 62.300 -0.331 0.000 0.928 285 V CB 1.604 32.827 31.823 -1.000 0.000 1.004 285 V HN 0.862 nan 8.190 nan 0.000 0.444 286 E N 1.639 121.799 120.200 -0.066 0.000 2.413 286 E HA 0.300 4.650 4.350 -0.000 0.000 0.203 286 E C 0.048 176.678 176.600 0.050 0.000 0.957 286 E CA -0.075 56.331 56.400 0.011 0.000 0.950 286 E CB 0.628 30.327 29.700 -0.002 0.000 0.957 286 E HN 0.389 nan 8.360 nan 0.000 0.497 287 K N 0.493 120.930 120.400 0.062 0.000 2.426 287 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 287 K C 0.206 176.937 176.600 0.218 0.000 0.941 287 K CA -0.675 55.677 56.287 0.107 0.000 0.808 287 K CB 2.560 35.104 32.500 0.074 0.000 1.265 287 K HN -0.037 nan 8.250 nan 0.000 0.432 288 I N 1.279 121.988 120.570 0.233 0.000 2.439 288 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 288 I C 0.512 176.832 176.117 0.338 0.000 1.139 288 I CA 1.665 63.159 61.300 0.324 0.000 1.438 288 I CB 0.156 38.235 38.000 0.133 0.000 1.085 288 I HN 0.545 nan 8.210 nan 0.000 0.427 289 D N -0.361 120.168 120.400 0.214 0.000 2.324 289 D HA -0.041 4.599 4.640 -0.000 0.000 0.235 289 D C 0.829 177.240 176.300 0.184 0.000 1.095 289 D CA 0.410 54.511 54.000 0.169 0.000 0.871 289 D CB -0.209 40.657 40.800 0.111 0.000 0.906 289 D HN 0.388 nan 8.370 nan 0.000 0.522 290 D N -0.901 119.648 120.400 0.248 0.000 2.540 290 D HA 0.074 4.714 4.640 -0.000 0.000 0.229 290 D C -0.723 175.648 176.300 0.118 0.000 1.250 290 D CA -0.491 53.589 54.000 0.133 0.000 0.817 290 D CB -0.006 40.832 40.800 0.063 0.000 1.060 290 D HN -0.002 nan 8.370 nan 0.000 0.508 291 F N 1.125 121.114 119.950 0.066 0.000 2.397 291 F HA 0.460 4.987 4.527 -0.000 0.000 0.331 291 F C 1.004 176.875 175.800 0.119 0.000 1.090 291 F CA -0.559 57.503 58.000 0.103 0.000 1.065 291 F CB 1.359 40.496 39.000 0.228 0.000 1.184 291 F HN -0.441 nan 8.300 nan 0.000 0.499 292 K N 0.872 121.451 120.400 0.298 0.000 2.211 292 K HA 0.584 4.904 4.320 -0.000 0.000 0.237 292 K C 0.480 177.254 176.600 0.289 0.000 1.002 292 K CA -0.643 55.770 56.287 0.210 0.000 0.885 292 K CB 1.437 33.999 32.500 0.103 0.000 1.136 292 K HN 0.632 nan 8.250 nan 0.000 0.448 293 A N 0.709 123.628 122.820 0.165 0.000 2.178 293 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 293 A C 1.767 179.493 177.584 0.237 0.000 1.157 293 A CA 1.519 53.636 52.037 0.133 0.000 0.689 293 A CB -0.371 18.642 19.000 0.021 0.000 0.787 293 A HN 0.720 nan 8.150 nan 0.000 0.465 294 E N 1.002 121.317 120.200 0.192 0.000 2.033 294 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 294 E C 0.711 177.366 176.600 0.091 0.000 0.979 294 E CA 0.928 57.402 56.400 0.124 0.000 0.802 294 E CB -0.319 29.412 29.700 0.051 0.000 0.763 294 E HN 0.502 nan 8.360 nan 0.000 0.449 295 D N 0.004 120.383 120.400 -0.034 0.000 2.404 295 D HA -0.119 4.521 4.640 -0.000 0.000 0.256 295 D C -0.586 175.337 176.300 -0.628 0.000 1.189 295 D CA 0.653 54.431 54.000 -0.370 0.000 0.965 295 D CB -0.646 39.816 40.800 -0.562 0.000 0.901 295 D HN 0.088 nan 8.370 nan 0.000 0.517 296 F N -0.006 119.981 119.950 0.061 0.000 2.585 296 F HA 0.295 4.822 4.527 -0.000 0.000 0.319 296 F C 0.156 175.975 175.800 0.032 0.000 1.165 296 F CA -1.030 57.009 58.000 0.065 0.000 0.949 296 F CB 1.875 40.972 39.000 0.161 0.000 1.218 296 F HN -0.376 nan 8.300 nan 0.000 0.453 297 Q N 3.159 122.986 119.800 0.045 0.000 2.323 297 Q HA 0.615 4.955 4.340 -0.000 0.000 0.271 297 Q C -1.672 174.181 176.000 -0.244 0.000 1.048 297 Q CA -0.694 55.074 55.803 -0.059 0.000 0.792 297 Q CB 1.854 30.563 28.738 -0.048 0.000 1.280 297 Q HN 0.547 nan 8.270 nan 0.000 0.441 298 I N 5.222 125.583 120.570 -0.349 0.000 2.347 298 I HA 0.146 4.316 4.170 -0.000 0.000 0.283 298 I C -0.030 175.960 176.117 -0.213 0.000 1.058 298 I CA -0.407 60.607 61.300 -0.478 0.000 1.202 298 I CB 0.565 38.060 38.000 -0.842 0.000 1.386 298 I HN 0.681 nan 8.210 nan 0.000 0.475 299 E N 4.971 125.091 120.200 -0.135 0.000 2.229 299 E HA 0.488 4.838 4.350 -0.000 0.000 0.283 299 E C 0.703 177.297 176.600 -0.010 0.000 1.030 299 E CA -0.089 56.283 56.400 -0.047 0.000 0.836 299 E CB 1.710 31.396 29.700 -0.023 0.000 1.068 299 E HN 0.786 nan 8.360 nan 0.000 0.401 300 G N 2.771 111.593 108.800 0.037 0.000 2.211 300 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.201 300 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.201 300 G C -0.455 174.535 174.900 0.150 0.000 0.997 300 G CA -0.121 45.026 45.100 0.080 0.000 0.652 300 G HN 0.576 nan 8.290 nan 0.000 0.500 301 Y N 2.018 122.299 120.300 -0.032 0.000 2.465 301 Y HA 0.539 5.088 4.550 -0.000 0.000 0.331 301 Y C 0.583 176.498 175.900 0.025 0.000 1.102 301 Y CA -0.392 57.701 58.100 -0.012 0.000 1.358 301 Y CB 0.403 38.811 38.460 -0.086 0.000 1.213 301 Y HN 0.193 nan 8.280 nan 0.000 0.525 302 N N 7.186 125.783 118.700 -0.171 0.000 2.646 302 N HA 0.269 5.008 4.740 -0.000 0.000 0.303 302 N C -2.930 172.477 175.510 -0.172 0.000 1.921 302 N CA -1.550 51.408 53.050 -0.155 0.000 0.872 302 N CB 0.494 38.994 38.487 0.021 0.000 1.327 302 N HN 0.287 nan 8.380 nan 0.000 0.492 303 P HA 0.070 nan 4.420 nan 0.000 0.279 303 P C -0.361 176.953 177.300 0.024 0.000 1.318 303 P CA 0.231 63.217 63.100 -0.190 0.000 0.819 303 P CB -0.092 31.389 31.700 -0.366 0.000 0.927 304 H N 4.055 123.086 119.070 -0.064 0.000 3.184 304 H HA -0.091 4.465 4.556 -0.000 0.000 0.318 304 H C -1.754 173.554 175.328 -0.033 0.000 1.012 304 H CA -0.545 55.478 56.048 -0.041 0.000 1.310 304 H CB -0.158 29.590 29.762 -0.022 0.000 1.204 304 H HN 0.381 nan 8.280 nan 0.000 0.597 305 P HA 0.142 nan 4.420 nan 0.000 0.284 305 P C -0.322 176.997 177.300 0.032 0.000 1.258 305 P CA -0.469 62.639 63.100 0.012 0.000 0.824 305 P CB 1.801 33.486 31.700 -0.025 0.000 1.038 306 T N 0.000 114.570 114.554 0.026 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T CA 0.000 62.119 62.100 0.032 0.000 1.349 306 T CB 0.000 68.895 68.868 0.045 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658