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 3ejl_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIK 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 0.000 177.332 177.300 0.053 0.000 1.155 26 P CA 0.000 63.123 63.100 0.039 0.000 0.800 26 P CB 0.000 31.722 31.700 0.036 0.000 0.726 27 P HA 0.024 nan 4.420 nan 0.000 0.266 27 P C -0.258 177.115 177.300 0.123 0.000 1.193 27 P CA 0.209 63.361 63.100 0.086 0.000 0.770 27 P CB 0.940 32.681 31.700 0.067 0.000 0.836 28 H N 0.185 119.285 119.070 0.049 0.000 2.511 28 H HA 0.198 4.748 4.556 -0.011 0.000 0.346 28 H C 1.508 176.914 175.328 0.131 0.000 1.128 28 H CA 0.565 56.648 56.048 0.057 0.000 1.342 28 H CB 1.623 31.376 29.762 -0.014 0.000 1.470 28 H HN 0.606 nan 8.280 nan 0.000 0.546 29 G N 2.656 111.675 108.800 0.364 0.000 2.414 29 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.215 29 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.215 29 G C 1.270 176.624 174.900 0.756 0.000 1.188 29 G CA 0.338 45.829 45.100 0.650 0.000 0.783 29 G HN 0.752 nan 8.290 nan 0.000 0.537 30 E N -0.048 120.630 120.200 0.797 0.000 2.333 30 E HA -0.072 4.271 4.350 -0.011 0.000 0.200 30 E C 2.458 179.243 176.600 0.308 0.000 1.010 30 E CA 0.249 56.919 56.400 0.451 0.000 0.841 30 E CB -0.148 29.586 29.700 0.056 0.000 0.757 30 E HN 0.431 nan 8.360 nan 0.000 0.508 31 L N 0.421 121.780 121.223 0.227 0.000 2.201 31 L HA -0.196 4.138 4.340 -0.011 0.000 0.212 31 L C 2.552 179.514 176.870 0.153 0.000 1.105 31 L CA 0.753 55.672 54.840 0.132 0.000 0.775 31 L CB -0.379 41.736 42.059 0.094 0.000 0.913 31 L HN 0.164 nan 8.230 nan 0.000 0.440 32 Q N -0.579 119.347 119.800 0.209 0.000 2.050 32 Q HA -0.247 4.086 4.340 -0.011 0.000 0.202 32 Q C 2.101 178.216 176.000 0.191 0.000 0.980 32 Q CA 1.983 57.862 55.803 0.127 0.000 0.840 32 Q CB -0.340 28.412 28.738 0.023 0.000 0.898 32 Q HN 0.543 nan 8.270 nan 0.000 0.424 33 Y N 1.075 121.510 120.300 0.225 0.000 2.184 33 Y HA -0.151 4.393 4.550 -0.011 0.000 0.290 33 Y C 2.116 178.094 175.900 0.129 0.000 1.129 33 Y CA 1.162 59.398 58.100 0.227 0.000 1.144 33 Y CB -0.338 38.315 38.460 0.322 0.000 0.995 33 Y HN -0.029 nan 8.280 nan 0.000 0.513 34 L N 0.007 121.335 121.223 0.176 0.000 2.042 34 L HA -0.207 4.126 4.340 -0.011 0.000 0.210 34 L C 2.708 179.550 176.870 -0.048 0.000 1.076 34 L CA 1.388 56.231 54.840 0.006 0.000 0.749 34 L CB -1.285 40.819 42.059 0.076 0.000 0.893 34 L HN 0.487 nan 8.230 nan 0.000 0.432 35 G N -0.808 107.994 108.800 0.004 0.000 2.418 35 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.217 35 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.217 35 G C 1.470 176.359 174.900 -0.019 0.000 1.158 35 G CA 0.382 45.480 45.100 -0.004 0.000 0.771 35 G HN 0.416 nan 8.290 nan 0.000 0.545 36 Q N -0.250 119.521 119.800 -0.049 0.000 2.135 36 Q HA -0.029 4.304 4.340 -0.011 0.000 0.204 36 Q C 2.562 178.530 176.000 -0.052 0.000 0.981 36 Q CA 0.929 56.704 55.803 -0.048 0.000 0.856 36 Q CB -0.194 28.500 28.738 -0.074 0.000 0.902 36 Q HN 0.533 nan 8.270 nan 0.000 0.425 37 I N 0.412 120.892 120.570 -0.151 0.000 2.252 37 I HA -0.270 3.893 4.170 -0.011 0.000 0.245 37 I C 2.569 178.653 176.117 -0.055 0.000 1.102 37 I CA 0.818 62.033 61.300 -0.141 0.000 1.385 37 I CB -0.161 37.712 38.000 -0.213 0.000 1.064 37 I HN 0.193 nan 8.210 nan 0.000 0.414 38 Q N 0.178 119.960 119.800 -0.030 0.000 2.096 38 Q HA -0.296 4.038 4.340 -0.011 0.000 0.204 38 Q C 2.130 178.141 176.000 0.020 0.000 0.982 38 Q CA 1.937 57.739 55.803 -0.002 0.000 0.850 38 Q CB -0.488 28.258 28.738 0.013 0.000 0.901 38 Q HN 0.565 nan 8.270 nan 0.000 0.422 39 H N -0.490 118.550 119.070 -0.049 0.000 2.293 39 H HA -0.084 4.465 4.556 -0.011 0.000 0.300 39 H C 1.782 177.089 175.328 -0.034 0.000 1.082 39 H CA 1.727 57.751 56.048 -0.040 0.000 1.308 39 H CB -0.181 29.553 29.762 -0.046 0.000 1.375 39 H HN 0.146 nan 8.280 nan 0.000 0.495 40 I N 0.240 120.780 120.570 -0.049 0.000 2.151 40 I HA -0.267 3.897 4.170 -0.011 0.000 0.243 40 I C 2.460 178.515 176.117 -0.104 0.000 1.080 40 I CA 1.167 62.416 61.300 -0.085 0.000 1.339 40 I CB -0.696 37.285 38.000 -0.031 0.000 1.039 40 I HN 0.296 nan 8.210 nan 0.000 0.409 41 L N -0.501 120.678 121.223 -0.073 0.000 2.017 41 L HA -0.216 4.117 4.340 -0.011 0.000 0.208 41 L C 2.731 179.555 176.870 -0.077 0.000 1.073 41 L CA 1.462 56.269 54.840 -0.056 0.000 0.745 41 L CB -0.592 41.447 42.059 -0.033 0.000 0.894 41 L HN 0.216 nan 8.230 nan 0.000 0.432 42 R N -0.322 120.115 120.500 -0.106 0.000 2.090 42 R HA -0.121 4.212 4.340 -0.011 0.000 0.228 42 R C 1.638 177.849 176.300 -0.148 0.000 1.110 42 R CA 1.871 57.906 56.100 -0.108 0.000 0.973 42 R CB -0.021 30.224 30.300 -0.092 0.000 0.869 42 R HN 0.473 nan 8.270 nan 0.000 0.440 43 C N -0.774 118.370 119.300 -0.260 0.000 3.491 43 C HA 0.412 4.866 4.460 -0.011 0.000 0.298 43 C C 1.019 175.910 174.990 -0.164 0.000 1.424 43 C CA -0.732 58.148 59.018 -0.230 0.000 1.772 43 C CB -0.148 27.391 27.740 -0.334 0.000 2.447 43 C HN 0.442 nan 8.230 nan 0.000 0.670 44 G N 1.973 110.684 108.800 -0.149 0.000 2.340 44 G HA2 0.416 4.370 3.960 -0.011 0.000 0.245 44 G HA3 0.416 4.370 3.960 -0.011 0.000 0.245 44 G C 0.008 174.884 174.900 -0.041 0.000 1.294 44 G CA 0.538 45.595 45.100 -0.072 0.000 0.896 44 G HN 0.687 nan 8.290 nan 0.000 0.522 45 V N 1.711 121.612 119.914 -0.021 0.000 2.713 45 V HA 0.641 4.754 4.120 -0.011 0.000 0.307 45 V C 0.655 176.742 176.094 -0.013 0.000 1.052 45 V CA -1.663 60.627 62.300 -0.016 0.000 0.967 45 V CB 1.597 33.412 31.823 -0.012 0.000 1.019 45 V HN 0.733 nan 8.190 nan 0.000 0.459 46 R N 2.967 123.459 120.500 -0.014 0.000 2.585 46 R HA 0.316 4.650 4.340 -0.011 0.000 0.275 46 R C -0.494 175.793 176.300 -0.021 0.000 1.018 46 R CA 0.351 56.442 56.100 -0.014 0.000 1.072 46 R CB 0.160 30.454 30.300 -0.011 0.000 0.953 46 R HN 1.017 nan 8.270 nan 0.000 0.419 47 K N 3.106 123.488 120.400 -0.030 0.000 2.570 47 K HA 0.173 4.487 4.320 -0.011 0.000 0.256 47 K C -1.388 175.179 176.600 -0.054 0.000 0.939 47 K CA -0.681 55.581 56.287 -0.042 0.000 0.833 47 K CB 1.221 33.690 32.500 -0.051 0.000 1.318 47 K HN 0.526 nan 8.250 nan 0.000 0.433 48 D N 2.035 122.414 120.400 -0.035 0.000 2.432 48 D HA 0.158 4.791 4.640 -0.011 0.000 0.258 48 D C -0.062 176.219 176.300 -0.033 0.000 1.146 48 D CA -0.115 53.875 54.000 -0.017 0.000 1.015 48 D CB 1.095 41.895 40.800 -0.000 0.000 1.107 48 D HN 0.643 nan 8.370 nan 0.000 0.529 49 D N -0.893 119.511 120.400 0.006 0.000 2.577 49 D HA 0.161 4.795 4.640 -0.011 0.000 0.248 49 D C 0.907 177.224 176.300 0.028 0.000 1.181 49 D CA -0.574 53.432 54.000 0.009 0.000 1.083 49 D CB 1.218 42.059 40.800 0.069 0.000 1.198 49 D HN 0.024 nan 8.370 nan 0.000 0.626 50 R N -0.401 120.126 120.500 0.045 0.000 2.115 50 R HA -0.045 4.289 4.340 -0.011 0.000 0.226 50 R C 2.055 178.373 176.300 0.029 0.000 1.100 50 R CA 1.618 57.743 56.100 0.042 0.000 0.980 50 R CB -0.497 29.837 30.300 0.057 0.000 0.875 50 R HN 0.706 nan 8.270 nan 0.000 0.445 51 T N -2.957 111.613 114.554 0.027 0.000 3.129 51 T HA 0.112 4.456 4.350 -0.011 0.000 0.251 51 T C 1.299 176.002 174.700 0.006 0.000 1.117 51 T CA 0.840 62.942 62.100 0.003 0.000 1.034 51 T CB 0.352 69.204 68.868 -0.026 0.000 0.968 51 T HN 0.401 nan 8.240 nan 0.000 0.526 52 G N 1.091 109.902 108.800 0.019 0.000 2.245 52 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.264 52 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.264 52 G C 0.326 175.242 174.900 0.026 0.000 0.985 52 G CA 0.392 45.502 45.100 0.015 0.000 0.625 52 G HN 0.755 nan 8.290 nan 0.000 0.536 53 T N 1.844 116.424 114.554 0.043 0.000 2.905 53 T HA 0.445 4.788 4.350 -0.011 0.000 0.299 53 T C 1.156 175.929 174.700 0.121 0.000 1.024 53 T CA 0.456 62.598 62.100 0.071 0.000 1.151 53 T CB 1.275 70.173 68.868 0.049 0.000 0.987 53 T HN 1.111 nan 8.240 nan 0.000 0.535 54 G N 2.200 111.050 108.800 0.083 0.000 2.503 54 G HA2 0.527 4.480 3.960 -0.011 0.000 0.257 54 G HA3 0.527 4.480 3.960 -0.011 0.000 0.257 54 G C 0.078 175.027 174.900 0.081 0.000 1.214 54 G CA -0.438 44.695 45.100 0.055 0.000 0.839 54 G HN 0.936 nan 8.290 nan 0.000 0.559 55 T N -1.280 113.273 114.554 -0.001 0.000 2.853 55 T HA 0.544 4.888 4.350 -0.011 0.000 0.311 55 T C -1.041 173.643 174.700 -0.025 0.000 1.307 55 T CA -0.859 61.216 62.100 -0.042 0.000 1.019 55 T CB 1.534 70.252 68.868 -0.249 0.000 1.264 55 T HN 0.289 nan 8.240 nan 0.000 0.497 56 L N 2.405 123.628 121.223 -0.001 0.000 2.312 56 L HA 0.769 5.103 4.340 -0.011 0.000 0.281 56 L C 0.255 177.138 176.870 0.022 0.000 1.070 56 L CA 0.397 55.239 54.840 0.003 0.000 0.805 56 L CB 1.535 43.594 42.059 0.001 0.000 1.174 56 L HN 1.003 nan 8.230 nan 0.000 0.434 57 S N 3.007 118.721 115.700 0.022 0.000 2.543 57 S HA 0.825 5.288 4.470 -0.011 0.000 0.271 57 S C -1.313 173.326 174.600 0.066 0.000 1.148 57 S CA -0.632 57.605 58.200 0.062 0.000 0.914 57 S CB 1.302 64.552 63.200 0.083 0.000 1.096 57 S HN 0.239 nan 8.310 nan 0.000 0.471 58 V N 4.106 124.076 119.914 0.092 0.000 2.715 58 V HA 0.658 4.771 4.120 -0.011 0.000 0.310 58 V C -0.714 175.495 176.094 0.192 0.000 1.054 58 V CA -0.865 61.510 62.300 0.125 0.000 0.928 58 V CB 1.596 33.500 31.823 0.133 0.000 1.007 58 V HN 0.877 nan 8.190 nan 0.000 0.437 59 F N 2.381 122.347 119.950 0.025 0.000 2.444 59 F HA 0.737 5.257 4.527 -0.011 0.000 0.342 59 F C 0.519 176.319 175.800 -0.001 0.000 1.121 59 F CA 0.451 58.458 58.000 0.011 0.000 0.997 59 F CB 1.370 40.379 39.000 0.014 0.000 1.130 59 F HN 0.911 nan 8.300 nan 0.000 0.454 60 G N 7.239 115.591 108.800 -0.747 0.000 2.929 60 G HA2 -0.124 3.829 3.960 -0.011 0.000 0.335 60 G HA3 -0.124 3.829 3.960 -0.011 0.000 0.335 60 G C -1.180 173.524 174.900 -0.326 0.000 1.054 60 G CA -0.287 44.432 45.100 -0.634 0.000 1.067 60 G HN 0.731 nan 8.290 nan 0.000 0.472 61 M N 0.591 120.000 119.600 -0.318 0.000 2.719 61 M HA 0.755 5.228 4.480 -0.011 0.000 0.291 61 M C -0.183 175.950 176.300 -0.279 0.000 1.264 61 M CA -0.921 54.226 55.300 -0.255 0.000 0.811 61 M CB 2.777 35.248 32.600 -0.214 0.000 1.756 61 M HN 0.483 nan 8.290 nan 0.000 0.464 62 Q N 0.803 120.455 119.800 -0.246 0.000 2.443 62 Q HA 0.625 4.958 4.340 -0.011 0.000 0.241 62 Q C -2.233 173.625 176.000 -0.237 0.000 0.880 62 Q CA -0.331 55.321 55.803 -0.252 0.000 0.974 62 Q CB 2.222 30.829 28.738 -0.218 0.000 1.482 62 Q HN 0.874 nan 8.270 nan 0.000 0.448 63 A N 3.391 126.054 122.820 -0.262 0.000 2.330 63 A HA 0.829 5.143 4.320 -0.011 0.000 0.329 63 A C -1.044 176.268 177.584 -0.454 0.000 1.135 63 A CA -0.654 51.170 52.037 -0.354 0.000 0.817 63 A CB 1.536 20.287 19.000 -0.416 0.000 1.269 63 A HN 0.674 nan 8.150 nan 0.000 0.469 64 R N 1.709 121.922 120.500 -0.479 0.000 2.407 64 R HA 0.442 4.775 4.340 -0.011 0.000 0.298 64 R C -1.933 174.183 176.300 -0.307 0.000 1.166 64 R CA -0.249 55.637 56.100 -0.357 0.000 1.006 64 R CB 0.405 30.577 30.300 -0.214 0.000 1.145 64 R HN 0.708 nan 8.270 nan 0.000 0.538 65 Y N 1.100 121.409 120.300 0.016 0.000 2.308 65 Y HA 0.230 4.773 4.550 -0.012 0.000 0.329 65 Y C 0.871 176.798 175.900 0.046 0.000 1.111 65 Y CA -0.319 57.814 58.100 0.055 0.000 1.179 65 Y CB 1.811 40.301 38.460 0.050 0.000 1.201 65 Y HN 0.399 nan 8.280 nan 0.000 0.483 66 S N 3.212 119.019 115.700 0.179 0.000 2.565 66 S HA 0.344 4.808 4.470 -0.011 0.000 0.274 66 S C 0.266 174.924 174.600 0.096 0.000 1.309 66 S CA -0.549 57.721 58.200 0.118 0.000 1.043 66 S CB 0.286 63.543 63.200 0.095 0.000 0.939 66 S HN 0.774 nan 8.310 nan 0.000 0.504 67 L N 3.971 125.257 121.223 0.106 0.000 2.728 67 L HA 0.319 4.653 4.340 -0.011 0.000 0.238 67 L C 0.771 177.732 176.870 0.151 0.000 1.143 67 L CA -0.141 54.794 54.840 0.157 0.000 0.937 67 L CB 0.011 42.136 42.059 0.109 0.000 1.225 67 L HN 0.538 nan 8.230 nan 0.000 0.507 68 R N 2.012 122.572 120.500 0.100 0.000 2.488 68 R HA 0.016 4.350 4.340 -0.011 0.000 0.306 68 R C 0.286 176.666 176.300 0.133 0.000 1.271 68 R CA 0.517 56.670 56.100 0.089 0.000 1.022 68 R CB -0.484 29.855 30.300 0.064 0.000 1.054 68 R HN 0.341 nan 8.270 nan 0.000 0.500 69 D N -0.343 120.171 120.400 0.190 0.000 2.983 69 D HA -0.258 4.376 4.640 -0.011 0.000 0.225 69 D C -0.672 175.738 176.300 0.184 0.000 1.174 69 D CA 1.444 55.561 54.000 0.195 0.000 0.831 69 D CB -0.859 40.013 40.800 0.121 0.000 1.104 69 D HN 0.604 nan 8.370 nan 0.000 0.421 70 E N -1.248 119.086 120.200 0.224 0.000 2.392 70 E HA 0.662 5.005 4.350 -0.011 0.000 0.269 70 E C -1.384 175.315 176.600 0.164 0.000 0.924 70 E CA -1.151 55.351 56.400 0.170 0.000 0.784 70 E CB 1.538 31.326 29.700 0.147 0.000 1.292 70 E HN 0.137 nan 8.360 nan 0.000 0.447 71 F N 2.966 122.811 119.950 -0.177 0.000 2.539 71 F HA 0.335 4.855 4.527 -0.012 0.000 0.328 71 F C -2.159 173.234 175.800 -0.678 0.000 1.148 71 F CA -2.270 55.507 58.000 -0.372 0.000 0.940 71 F CB 1.858 40.589 39.000 -0.447 0.000 1.194 71 F HN 0.154 nan 8.300 nan 0.000 0.438 72 P HA 0.021 nan 4.420 nan 0.000 0.235 72 P C -0.765 175.864 177.300 -1.119 0.000 1.765 72 P CA 0.109 62.175 63.100 -1.722 0.000 1.034 72 P CB 0.230 31.153 31.700 -1.295 0.000 1.984 73 L N 3.621 124.459 121.223 -0.642 0.000 2.283 73 L HA 0.236 4.569 4.340 -0.011 0.000 0.281 73 L C 0.305 177.225 176.870 0.084 0.000 1.033 73 L CA -0.878 53.771 54.840 -0.318 0.000 0.848 73 L CB 0.439 42.215 42.059 -0.472 0.000 1.226 73 L HN 0.094 nan 8.230 nan 0.000 0.429 74 L N 3.837 125.116 121.223 0.093 0.000 2.667 74 L HA -0.099 4.234 4.340 -0.011 0.000 0.296 74 L C 1.326 178.395 176.870 0.332 0.000 1.252 74 L CA 1.044 56.012 54.840 0.214 0.000 0.891 74 L CB -0.003 42.014 42.059 -0.069 0.000 1.141 74 L HN 0.795 nan 8.230 nan 0.000 0.501 75 T N -3.864 110.832 114.554 0.237 0.000 3.022 75 T HA -0.039 4.305 4.350 -0.011 0.000 0.250 75 T C 1.354 176.110 174.700 0.093 0.000 1.060 75 T CA 0.408 62.638 62.100 0.216 0.000 1.013 75 T CB -0.059 68.884 68.868 0.125 0.000 0.982 75 T HN 0.736 nan 8.240 nan 0.000 0.508 76 T N -0.819 113.717 114.554 -0.029 0.000 3.169 76 T HA 0.315 4.659 4.350 -0.011 0.000 0.250 76 T C 0.188 174.847 174.700 -0.070 0.000 1.111 76 T CA -0.329 61.645 62.100 -0.211 0.000 1.010 76 T CB -0.341 68.423 68.868 -0.174 0.000 0.984 76 T HN 0.551 nan 8.240 nan 0.000 0.537 77 K N 0.363 120.792 120.400 0.048 0.000 2.600 77 K HA 0.335 4.649 4.320 -0.011 0.000 0.262 77 K C -1.212 175.469 176.600 0.135 0.000 0.935 77 K CA -0.723 55.613 56.287 0.081 0.000 0.866 77 K CB 1.557 34.102 32.500 0.076 0.000 1.354 77 K HN 0.055 nan 8.250 nan 0.000 0.419 78 R N 2.379 122.945 120.500 0.109 0.000 2.538 78 R HA 0.167 4.500 4.340 -0.011 0.000 0.282 78 R C -0.950 175.505 176.300 0.259 0.000 1.009 78 R CA 0.057 56.248 56.100 0.152 0.000 1.063 78 R CB 0.495 30.841 30.300 0.076 0.000 0.945 78 R HN 0.318 nan 8.270 nan 0.000 0.414 79 V N 6.129 126.296 119.914 0.421 0.000 2.513 79 V HA 0.182 4.295 4.120 -0.011 0.000 0.299 79 V C -0.089 176.285 176.094 0.467 0.000 1.035 79 V CA -0.714 61.809 62.300 0.372 0.000 0.889 79 V CB 1.359 33.332 31.823 0.251 0.000 0.988 79 V HN 0.653 nan 8.190 nan 0.000 0.440 80 F N 5.559 125.674 119.950 0.275 0.000 2.659 80 F HA 0.030 4.551 4.527 -0.010 0.000 0.356 80 F C 1.096 176.975 175.800 0.132 0.000 1.273 80 F CA -0.687 57.471 58.000 0.264 0.000 1.243 80 F CB -0.432 38.803 39.000 0.391 0.000 1.683 80 F HN 0.817 nan 8.300 nan 0.000 0.679 81 W N 4.199 125.528 121.300 0.049 0.000 2.338 81 W HA -0.234 4.419 4.660 -0.011 0.000 0.304 81 W C 1.807 178.123 176.519 -0.338 0.000 1.212 81 W CA 1.469 58.702 57.345 -0.188 0.000 1.264 81 W CB -0.089 29.318 29.460 -0.087 0.000 1.142 81 W HN 0.352 nan 8.180 nan 0.000 0.512 82 K N 0.680 120.822 120.400 -0.429 0.000 2.280 82 K HA -0.122 4.192 4.320 -0.011 0.000 0.202 82 K C 2.021 178.071 176.600 -0.917 0.000 1.047 82 K CA 1.624 57.568 56.287 -0.572 0.000 0.942 82 K CB -0.599 31.808 32.500 -0.155 0.000 0.739 82 K HN 0.261 nan 8.250 nan 0.000 0.457 83 G N 0.360 108.251 108.800 -1.516 0.000 2.408 83 G HA2 -0.112 3.842 3.960 -0.011 0.000 0.213 83 G HA3 -0.112 3.842 3.960 -0.011 0.000 0.213 83 G C 1.552 176.128 174.900 -0.540 0.000 1.177 83 G CA 0.375 44.788 45.100 -1.145 0.000 0.802 83 G HN 0.126 nan 8.290 nan 0.000 0.533 84 V N 1.280 120.696 119.914 -0.830 0.000 2.231 84 V HA -0.216 3.898 4.120 -0.011 0.000 0.250 84 V C 2.685 178.318 176.094 -0.768 0.000 1.058 84 V CA 1.996 63.725 62.300 -0.952 0.000 1.022 84 V CB -0.695 30.485 31.823 -1.072 0.000 0.640 84 V HN 0.379 nan 8.190 nan 0.000 0.445 85 L N 0.353 120.931 121.223 -1.074 0.000 1.961 85 L HA -0.138 4.195 4.340 -0.011 0.000 0.210 85 L C 2.417 178.973 176.870 -0.525 0.000 1.072 85 L CA 2.439 56.717 54.840 -0.937 0.000 0.749 85 L CB -1.188 40.178 42.059 -1.155 0.000 0.889 85 L HN 0.330 nan 8.230 nan 0.000 0.432 86 E N 0.145 120.066 120.200 -0.465 0.000 2.108 86 E HA -0.327 4.016 4.350 -0.011 0.000 0.203 86 E C 2.213 178.693 176.600 -0.200 0.000 1.022 86 E CA 2.063 58.295 56.400 -0.280 0.000 0.823 86 E CB -0.377 29.153 29.700 -0.284 0.000 0.744 86 E HN 0.731 nan 8.360 nan 0.000 0.456 87 E N -0.815 119.260 120.200 -0.209 0.000 2.072 87 E HA -0.167 4.176 4.350 -0.011 0.000 0.190 87 E C 2.090 178.624 176.600 -0.111 0.000 0.982 87 E CA 0.822 57.130 56.400 -0.153 0.000 0.803 87 E CB -0.220 29.470 29.700 -0.016 0.000 0.755 87 E HN 0.256 nan 8.360 nan 0.000 0.453 88 L N 1.498 122.670 121.223 -0.084 0.000 1.989 88 L HA -0.202 4.131 4.340 -0.011 0.000 0.211 88 L C 2.286 179.203 176.870 0.078 0.000 1.071 88 L CA 1.679 56.539 54.840 0.033 0.000 0.749 88 L CB -0.835 41.137 42.059 -0.144 0.000 0.890 88 L HN 0.271 nan 8.230 nan 0.000 0.431 89 L N -2.321 118.902 121.223 -0.000 0.000 2.042 89 L HA -0.273 4.061 4.340 -0.011 0.000 0.210 89 L C 2.440 179.383 176.870 0.122 0.000 1.076 89 L CA 1.695 56.584 54.840 0.081 0.000 0.749 89 L CB -1.033 41.069 42.059 0.071 0.000 0.893 89 L HN 0.496 nan 8.230 nan 0.000 0.432 90 W N 0.946 122.152 121.300 -0.156 0.000 2.325 90 W HA -0.270 4.386 4.660 -0.007 0.000 0.299 90 W C 2.225 178.628 176.519 -0.194 0.000 1.215 90 W CA 1.513 58.723 57.345 -0.225 0.000 1.244 90 W CB -0.398 28.817 29.460 -0.408 0.000 1.140 90 W HN -0.009 nan 8.180 nan 0.000 0.523 91 F N 0.514 120.407 119.950 -0.096 0.000 2.113 91 F HA -0.202 4.319 4.527 -0.010 0.000 0.297 91 F C 2.363 178.106 175.800 -0.095 0.000 1.103 91 F CA 1.401 59.216 58.000 -0.309 0.000 1.248 91 F CB -1.379 37.379 39.000 -0.402 0.000 0.999 91 F HN -0.229 nan 8.300 nan 0.000 0.475 92 I N 0.430 121.165 120.570 0.274 0.000 2.194 92 I HA -0.314 3.849 4.170 -0.011 0.000 0.246 92 I C 1.862 178.075 176.117 0.160 0.000 1.093 92 I CA 1.549 63.007 61.300 0.263 0.000 1.355 92 I CB -1.685 36.463 38.000 0.246 0.000 1.046 92 I HN 0.228 nan 8.210 nan 0.000 0.413 93 K N 0.797 121.249 120.400 0.086 0.000 2.442 93 K HA 0.036 4.350 4.320 -0.011 0.000 0.198 93 K C 1.622 178.238 176.600 0.026 0.000 1.042 93 K CA 0.793 57.112 56.287 0.054 0.000 0.958 93 K CB -0.249 32.269 32.500 0.030 0.000 0.766 93 K HN 0.551 nan 8.250 nan 0.000 0.474 94 G N 1.403 110.198 108.800 -0.009 0.000 2.245 94 G HA2 -0.347 3.607 3.960 -0.011 0.000 0.264 94 G HA3 -0.347 3.607 3.960 -0.011 0.000 0.264 94 G C 0.331 175.143 174.900 -0.147 0.000 0.985 94 G CA 0.491 45.605 45.100 0.024 0.000 0.625 94 G HN 0.382 nan 8.290 nan 0.000 0.536 95 S N 0.855 116.352 115.700 -0.339 0.000 2.673 95 S HA 0.360 4.823 4.470 -0.011 0.000 0.308 95 S C 1.470 175.595 174.600 -0.793 0.000 1.246 95 S CA 1.664 59.591 58.200 -0.454 0.000 1.077 95 S CB 0.503 63.434 63.200 -0.448 0.000 0.814 95 S HN 1.526 nan 8.310 nan 0.000 0.503 96 T N 2.023 116.406 114.554 -0.286 0.000 3.228 96 T HA 0.263 4.606 4.350 -0.011 0.000 0.278 96 T C -0.179 174.582 174.700 0.101 0.000 1.014 96 T CA -0.611 61.364 62.100 -0.209 0.000 0.904 96 T CB -0.490 68.338 68.868 -0.067 0.000 1.110 96 T HN 0.574 nan 8.240 nan 0.000 0.541 97 N N 0.745 119.613 118.700 0.281 0.000 2.511 97 N HA 0.609 5.343 4.740 -0.011 0.000 0.249 97 N C 1.240 176.985 175.510 0.393 0.000 0.971 97 N CA -0.076 53.153 53.050 0.298 0.000 0.938 97 N CB 1.329 39.939 38.487 0.206 0.000 1.131 97 N HN 0.140 nan 8.380 nan 0.000 0.505 98 A N 4.082 127.059 122.820 0.261 0.000 2.093 98 A HA -0.179 4.134 4.320 -0.011 0.000 0.222 98 A C 1.772 179.330 177.584 -0.044 0.000 1.162 98 A CA 1.292 53.341 52.037 0.019 0.000 0.655 98 A CB -0.350 18.728 19.000 0.131 0.000 0.805 98 A HN 0.734 nan 8.150 nan 0.000 0.461 99 K N -0.814 119.620 120.400 0.057 0.000 2.439 99 K HA -0.067 4.247 4.320 -0.011 0.000 0.197 99 K C 1.173 177.788 176.600 0.026 0.000 1.041 99 K CA 1.003 57.311 56.287 0.034 0.000 0.970 99 K CB 0.131 32.667 32.500 0.060 0.000 0.773 99 K HN 0.439 nan 8.250 nan 0.000 0.479 100 E N 0.595 120.838 120.200 0.073 0.000 2.444 100 E HA 0.010 4.353 4.350 -0.011 0.000 0.191 100 E C 0.823 177.384 176.600 -0.066 0.000 1.041 100 E CA 0.043 56.515 56.400 0.119 0.000 0.883 100 E CB 0.269 30.164 29.700 0.325 0.000 1.024 100 E HN 0.061 nan 8.360 nan 0.000 0.470 101 L N -1.204 119.807 121.223 -0.354 0.000 2.885 101 L HA 0.308 4.642 4.340 -0.011 0.000 0.251 101 L C 1.722 178.404 176.870 -0.313 0.000 1.071 101 L CA 1.014 55.489 54.840 -0.608 0.000 0.956 101 L CB -0.529 40.672 42.059 -1.430 0.000 1.483 101 L HN 0.069 nan 8.230 nan 0.000 0.525 102 S N -0.490 115.082 115.700 -0.214 0.000 2.442 102 S HA -0.123 4.341 4.470 -0.011 0.000 0.236 102 S C 1.680 176.244 174.600 -0.060 0.000 1.007 102 S CA 1.742 59.882 58.200 -0.099 0.000 0.965 102 S CB -0.303 62.868 63.200 -0.049 0.000 0.773 102 S HN 0.645 nan 8.310 nan 0.000 0.504 103 S N -0.044 115.620 115.700 -0.060 0.000 2.558 103 S HA 0.293 4.756 4.470 -0.011 0.000 0.217 103 S C 1.415 175.997 174.600 -0.031 0.000 0.975 103 S CA -0.250 57.933 58.200 -0.028 0.000 0.912 103 S CB -0.002 63.193 63.200 -0.009 0.000 0.776 103 S HN 0.258 nan 8.310 nan 0.000 0.526 104 K N 1.239 121.600 120.400 -0.065 0.000 2.487 104 K HA 0.233 4.546 4.320 -0.011 0.000 0.192 104 K C 1.345 177.919 176.600 -0.043 0.000 1.027 104 K CA 0.583 56.835 56.287 -0.059 0.000 1.054 104 K CB -0.225 32.213 32.500 -0.103 0.000 0.824 104 K HN 0.561 nan 8.250 nan 0.000 0.510 105 G N 0.293 109.076 108.800 -0.027 0.000 2.159 105 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.227 105 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.227 105 G C -0.188 174.747 174.900 0.058 0.000 0.986 105 G CA 0.017 45.127 45.100 0.017 0.000 0.651 105 G HN 0.072 nan 8.290 nan 0.000 0.523 106 V N 1.795 121.715 119.914 0.011 0.000 2.380 106 V HA 0.441 4.554 4.120 -0.011 0.000 0.286 106 V C 0.033 176.148 176.094 0.035 0.000 1.015 106 V CA -1.042 61.307 62.300 0.082 0.000 0.834 106 V CB 1.632 33.441 31.823 -0.022 0.000 1.009 106 V HN 0.179 nan 8.190 nan 0.000 0.428 107 K N 5.329 125.773 120.400 0.073 0.000 3.141 107 K HA 0.331 4.644 4.320 -0.011 0.000 0.248 107 K C 0.590 177.201 176.600 0.018 0.000 1.282 107 K CA 0.111 56.413 56.287 0.025 0.000 1.251 107 K CB 0.327 32.832 32.500 0.009 0.000 1.533 107 K HN 0.871 nan 8.250 nan 0.000 0.409 108 I N -4.377 116.218 120.570 0.042 0.000 3.856 108 I HA 0.330 4.493 4.170 -0.011 0.000 0.333 108 I C 0.048 176.044 176.117 -0.201 0.000 1.525 108 I CA -0.272 60.988 61.300 -0.067 0.000 1.173 108 I CB 0.044 38.005 38.000 -0.066 0.000 1.175 108 I HN 0.082 nan 8.210 nan 0.000 0.424 109 W N 0.542 121.782 121.300 -0.100 0.000 4.423 109 W HA 0.092 4.746 4.660 -0.009 0.000 0.172 109 W C 1.717 178.219 176.519 -0.028 0.000 1.081 109 W CA 0.278 57.584 57.345 -0.066 0.000 1.641 109 W CB 0.197 29.572 29.460 -0.142 0.000 0.580 109 W HN 0.047 nan 8.180 nan 0.000 0.989 110 D N 1.171 121.675 120.400 0.173 0.000 2.263 110 D HA -0.296 4.337 4.640 -0.011 0.000 0.193 110 D C 1.871 178.244 176.300 0.121 0.000 1.013 110 D CA 1.943 56.011 54.000 0.115 0.000 0.892 110 D CB -1.145 39.685 40.800 0.051 0.000 0.909 110 D HN 0.217 nan 8.370 nan 0.000 0.449 111 A N 0.271 123.139 122.820 0.080 0.000 2.239 111 A HA -0.092 4.222 4.320 -0.011 0.000 0.209 111 A C 1.786 179.462 177.584 0.153 0.000 1.171 111 A CA 0.519 52.593 52.037 0.063 0.000 0.768 111 A CB -0.297 18.682 19.000 -0.035 0.000 0.790 111 A HN 0.199 nan 8.150 nan 0.000 0.478 112 N N -0.795 118.056 118.700 0.251 0.000 2.282 112 N HA -0.008 4.726 4.740 -0.011 0.000 0.185 112 N C 1.522 177.281 175.510 0.415 0.000 1.099 112 N CA 0.865 54.192 53.050 0.462 0.000 0.878 112 N CB 0.382 39.158 38.487 0.482 0.000 0.993 112 N HN 0.481 nan 8.380 nan 0.000 0.481 113 G N 0.527 109.499 108.800 0.286 0.000 2.833 113 G HA2 -0.073 3.881 3.960 -0.011 0.000 0.210 113 G HA3 -0.073 3.881 3.960 -0.011 0.000 0.210 113 G C 0.544 175.542 174.900 0.162 0.000 1.139 113 G CA -0.031 45.194 45.100 0.208 0.000 0.771 113 G HN 0.237 nan 8.290 nan 0.000 0.535 114 S N 0.313 116.113 115.700 0.167 0.000 2.558 114 S HA 0.073 4.537 4.470 -0.011 0.000 0.293 114 S C 1.723 176.391 174.600 0.113 0.000 1.292 114 S CA -0.134 58.141 58.200 0.126 0.000 1.063 114 S CB 1.197 64.469 63.200 0.120 0.000 0.831 114 S HN 0.186 nan 8.310 nan 0.000 0.499 115 R N 2.851 123.398 120.500 0.078 0.000 2.134 115 R HA -0.156 4.178 4.340 -0.011 0.000 0.248 115 R C 1.672 178.001 176.300 0.049 0.000 1.143 115 R CA 2.587 58.721 56.100 0.055 0.000 0.957 115 R CB -1.037 29.288 30.300 0.041 0.000 0.867 115 R HN 0.944 nan 8.270 nan 0.000 0.441 116 D N -0.391 120.048 120.400 0.067 0.000 2.173 116 D HA -0.247 4.387 4.640 -0.011 0.000 0.205 116 D C 1.811 178.166 176.300 0.092 0.000 1.002 116 D CA 1.350 55.393 54.000 0.070 0.000 0.881 116 D CB -1.161 39.688 40.800 0.082 0.000 1.062 116 D HN 0.226 nan 8.370 nan 0.000 0.459 117 F N 1.442 121.394 119.950 0.003 0.000 2.154 117 F HA -0.163 4.357 4.527 -0.011 0.000 0.301 117 F C 2.396 178.197 175.800 0.002 0.000 1.087 117 F CA 0.896 58.894 58.000 -0.003 0.000 1.274 117 F CB -0.596 38.411 39.000 0.012 0.000 1.009 117 F HN 0.005 nan 8.300 nan 0.000 0.485 118 L N 0.447 121.610 121.223 -0.100 0.000 1.944 118 L HA -0.302 4.031 4.340 -0.011 0.000 0.218 118 L C 1.991 178.729 176.870 -0.220 0.000 1.075 118 L CA 2.604 57.358 54.840 -0.143 0.000 0.767 118 L CB -0.944 41.140 42.059 0.042 0.000 0.890 118 L HN 0.053 nan 8.230 nan 0.000 0.434 119 D N -0.599 119.732 120.400 -0.115 0.000 2.218 119 D HA -0.159 4.474 4.640 -0.011 0.000 0.204 119 D C 2.266 178.431 176.300 -0.224 0.000 0.976 119 D CA 1.273 55.196 54.000 -0.128 0.000 0.853 119 D CB -0.090 40.679 40.800 -0.052 0.000 0.939 119 D HN 0.316 nan 8.370 nan 0.000 0.481 120 S N 0.116 115.677 115.700 -0.231 0.000 2.383 120 S HA -0.111 4.352 4.470 -0.011 0.000 0.229 120 S C 1.865 176.250 174.600 -0.358 0.000 1.030 120 S CA 0.579 58.653 58.200 -0.210 0.000 1.002 120 S CB -0.226 62.931 63.200 -0.071 0.000 0.829 120 S HN 0.263 nan 8.310 nan 0.000 0.467 121 L N 0.303 121.132 121.223 -0.656 0.000 2.362 121 L HA 0.058 4.392 4.340 -0.011 0.000 0.219 121 L C 1.969 178.278 176.870 -0.936 0.000 1.134 121 L CA 0.880 55.199 54.840 -0.869 0.000 0.807 121 L CB -0.260 41.024 42.059 -1.292 0.000 0.927 121 L HN 0.567 nan 8.230 nan 0.000 0.447 122 G N -1.415 106.955 108.800 -0.717 0.000 2.481 122 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.200 122 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.200 122 G C 0.262 174.984 174.900 -0.297 0.000 1.012 122 G CA -0.221 44.610 45.100 -0.449 0.000 0.676 122 G HN 0.105 nan 8.290 nan 0.000 0.488 123 F N 3.507 123.396 119.950 -0.102 0.000 2.625 123 F HA 0.481 5.002 4.527 -0.009 0.000 0.373 123 F C 1.701 177.462 175.800 -0.066 0.000 1.158 123 F CA 0.146 58.098 58.000 -0.079 0.000 1.354 123 F CB -0.558 38.387 39.000 -0.092 0.000 1.692 123 F HN 0.049 nan 8.300 nan 0.000 0.634 124 S N -0.320 115.396 115.700 0.026 0.000 2.469 124 S HA -0.147 4.316 4.470 -0.011 0.000 0.238 124 S C 1.936 176.558 174.600 0.037 0.000 0.998 124 S CA 1.532 59.736 58.200 0.007 0.000 0.957 124 S CB -0.459 62.731 63.200 -0.017 0.000 0.764 124 S HN 0.676 nan 8.310 nan 0.000 0.514 125 T N -0.270 114.321 114.554 0.061 0.000 3.144 125 T HA 0.224 4.567 4.350 -0.011 0.000 0.249 125 T C 0.432 175.166 174.700 0.057 0.000 1.089 125 T CA -0.245 61.885 62.100 0.050 0.000 0.989 125 T CB 0.072 68.966 68.868 0.044 0.000 0.992 125 T HN 0.153 nan 8.240 nan 0.000 0.540 126 R N 1.850 122.399 120.500 0.082 0.000 2.404 126 R HA 0.214 4.548 4.340 -0.011 0.000 0.291 126 R C -0.246 176.090 176.300 0.061 0.000 1.025 126 R CA -0.567 55.578 56.100 0.075 0.000 0.991 126 R CB 0.608 30.973 30.300 0.110 0.000 1.053 126 R HN 0.233 nan 8.270 nan 0.000 0.479 127 E N 2.391 122.621 120.200 0.051 0.000 2.398 127 E HA -0.076 4.267 4.350 -0.011 0.000 0.263 127 E C -0.309 176.327 176.600 0.060 0.000 1.046 127 E CA 0.119 56.547 56.400 0.047 0.000 0.908 127 E CB 0.559 30.283 29.700 0.040 0.000 0.963 127 E HN 0.513 nan 8.360 nan 0.000 0.431 128 E N 0.425 120.658 120.200 0.055 0.000 2.366 128 E HA 0.083 4.426 4.350 -0.011 0.000 0.266 128 E C 0.644 177.289 176.600 0.074 0.000 1.015 128 E CA 0.827 57.266 56.400 0.064 0.000 0.906 128 E CB 0.254 29.986 29.700 0.053 0.000 0.979 128 E HN 0.725 nan 8.360 nan 0.000 0.443 129 G N 4.544 113.400 108.800 0.093 0.000 2.213 129 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.226 129 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.226 129 G C 0.125 175.100 174.900 0.124 0.000 0.992 129 G CA 0.139 45.303 45.100 0.106 0.000 0.632 129 G HN 0.632 nan 8.290 nan 0.000 0.511 130 D N 1.242 121.708 120.400 0.110 0.000 2.344 130 D HA 0.406 5.039 4.640 -0.011 0.000 0.253 130 D C 1.848 178.205 176.300 0.095 0.000 1.255 130 D CA -0.272 53.791 54.000 0.104 0.000 0.894 130 D CB 0.275 41.126 40.800 0.084 0.000 1.067 130 D HN 0.261 nan 8.370 nan 0.000 0.492 131 L N 2.893 124.177 121.223 0.102 0.000 2.270 131 L HA 0.217 4.550 4.340 -0.011 0.000 0.210 131 L C 1.632 178.453 176.870 -0.082 0.000 1.104 131 L CA 0.513 55.412 54.840 0.098 0.000 0.804 131 L CB -0.638 41.519 42.059 0.163 0.000 0.937 131 L HN 0.641 nan 8.230 nan 0.000 0.450 132 G N 0.437 109.111 108.800 -0.211 0.000 2.472 132 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.205 132 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.205 132 G C -2.624 171.737 174.900 -0.898 0.000 1.270 132 G CA -0.416 44.266 45.100 -0.696 0.000 0.974 132 G HN -0.006 nan 8.290 nan 0.000 0.542 133 P HA 0.400 nan 4.420 nan 0.000 0.231 133 P C 0.773 177.911 177.300 -0.271 0.000 1.811 133 P CA 0.377 63.083 63.100 -0.657 0.000 1.051 133 P CB 0.057 31.377 31.700 -0.634 0.000 1.951 134 V N 0.180 119.969 119.914 -0.208 0.000 3.665 134 V HA 0.180 4.293 4.120 -0.011 0.000 0.279 134 V C 1.617 177.583 176.094 -0.214 0.000 1.000 134 V CA -0.310 61.862 62.300 -0.213 0.000 0.935 134 V CB -0.966 30.769 31.823 -0.146 0.000 1.240 134 V HN 0.101 nan 8.190 nan 0.000 0.418 135 Y N 1.500 121.659 120.300 -0.234 0.000 2.030 135 Y HA -0.141 4.401 4.550 -0.013 0.000 0.272 135 Y C 2.792 178.312 175.900 -0.633 0.000 1.185 135 Y CA 2.740 60.411 58.100 -0.716 0.000 1.120 135 Y CB -1.566 35.826 38.460 -1.780 0.000 0.955 135 Y HN 0.795 nan 8.280 nan 0.000 0.495 136 G N -0.335 108.369 108.800 -0.161 0.000 2.681 136 G HA2 -0.390 3.563 3.960 -0.011 0.000 0.220 136 G HA3 -0.390 3.563 3.960 -0.011 0.000 0.220 136 G C 1.626 176.575 174.900 0.083 0.000 1.210 136 G CA 1.435 46.510 45.100 -0.042 0.000 0.783 136 G HN 0.444 nan 8.290 nan 0.000 0.609 137 F N 1.175 121.096 119.950 -0.048 0.000 2.269 137 F HA -0.005 4.521 4.527 -0.003 0.000 0.301 137 F C 2.819 178.697 175.800 0.130 0.000 1.082 137 F CA 1.652 59.681 58.000 0.047 0.000 1.360 137 F CB 0.114 39.076 39.000 -0.063 0.000 1.041 137 F HN 0.113 nan 8.300 nan 0.000 0.512 138 Q N -1.389 118.509 119.800 0.164 0.000 2.311 138 Q HA -0.132 4.201 4.340 -0.011 0.000 0.203 138 Q C 1.573 177.838 176.000 0.442 0.000 0.954 138 Q CA 0.843 56.817 55.803 0.285 0.000 0.885 138 Q CB -0.582 28.344 28.738 0.313 0.000 0.963 138 Q HN 0.521 nan 8.270 nan 0.000 0.471 139 W N 0.458 121.798 121.300 0.065 0.000 3.139 139 W HA 0.116 4.773 4.660 -0.006 0.000 0.260 139 W C 1.397 177.869 176.519 -0.078 0.000 1.312 139 W CA 0.064 57.426 57.345 0.029 0.000 1.606 139 W CB 0.472 29.965 29.460 0.054 0.000 1.118 139 W HN 0.113 nan 8.180 nan 0.000 0.675 140 R N -1.655 118.838 120.500 -0.010 0.000 2.635 140 R HA 0.126 4.460 4.340 -0.011 0.000 0.241 140 R C -0.132 175.682 176.300 -0.811 0.000 0.941 140 R CA 0.397 56.263 56.100 -0.390 0.000 1.014 140 R CB 0.298 30.305 30.300 -0.488 0.000 1.517 140 R HN 0.192 nan 8.270 nan 0.000 0.594 141 H N -0.051 118.829 119.070 -0.316 0.000 2.511 141 H HA 0.227 4.779 4.556 -0.006 0.000 0.228 141 H C -1.016 173.974 175.328 -0.563 0.000 1.424 141 H CA -0.730 54.974 56.048 -0.573 0.000 1.321 141 H CB -0.080 28.985 29.762 -1.161 0.000 1.720 141 H HN -0.103 nan 8.280 nan 0.000 0.512 142 F N 1.361 121.171 119.950 -0.234 0.000 2.495 142 F HA 0.350 4.871 4.527 -0.010 0.000 0.365 142 F C 1.552 177.334 175.800 -0.031 0.000 1.090 142 F CA 1.682 59.625 58.000 -0.095 0.000 1.235 142 F CB 0.780 39.771 39.000 -0.015 0.000 1.119 142 F HN 0.652 nan 8.300 nan 0.000 0.562 143 G N 3.383 111.861 108.800 -0.537 0.000 2.245 143 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.264 143 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.264 143 G C 0.337 175.212 174.900 -0.041 0.000 0.985 143 G CA 0.068 45.008 45.100 -0.267 0.000 0.625 143 G HN 1.325 nan 8.290 nan 0.000 0.536 144 A N 0.347 123.172 122.820 0.009 0.000 2.522 144 A HA 0.508 4.821 4.320 -0.011 0.000 0.256 144 A C 0.658 178.454 177.584 0.354 0.000 1.086 144 A CA 0.844 52.982 52.037 0.169 0.000 0.763 144 A CB 0.256 19.317 19.000 0.102 0.000 1.024 144 A HN 0.750 nan 8.150 nan 0.000 0.502 145 E N 2.194 122.530 120.200 0.225 0.000 2.603 145 E HA -0.034 4.310 4.350 -0.011 0.000 0.242 145 E C -0.702 176.010 176.600 0.187 0.000 1.083 145 E CA 0.497 56.997 56.400 0.167 0.000 0.950 145 E CB -0.426 29.330 29.700 0.094 0.000 0.952 145 E HN 0.444 nan 8.360 nan 0.000 0.498 146 Y N 4.650 124.927 120.300 -0.039 0.000 2.569 146 Y HA 0.033 4.576 4.550 -0.013 0.000 0.332 146 Y C 0.986 176.791 175.900 -0.157 0.000 1.120 146 Y CA 0.467 58.365 58.100 -0.336 0.000 1.416 146 Y CB 0.508 38.623 38.460 -0.576 0.000 1.210 146 Y HN 0.575 nan 8.280 nan 0.000 0.528 147 R N 2.585 122.762 120.500 -0.538 0.000 1.950 147 R HA 0.199 4.533 4.340 -0.011 0.000 0.200 147 R C -0.566 175.445 176.300 -0.481 0.000 1.476 147 R CA 0.997 56.897 56.100 -0.333 0.000 1.145 147 R CB 0.144 30.307 30.300 -0.228 0.000 0.942 147 R HN 0.844 nan 8.270 nan 0.000 0.484 148 D N -1.816 118.250 120.400 -0.558 0.000 2.626 148 D HA 0.090 4.723 4.640 -0.011 0.000 0.278 148 D C 0.254 176.447 176.300 -0.179 0.000 1.211 148 D CA -0.694 53.118 54.000 -0.313 0.000 0.903 148 D CB 0.782 41.500 40.800 -0.137 0.000 1.408 148 D HN 0.122 nan 8.370 nan 0.000 0.454 149 M N -1.638 117.987 119.600 0.041 0.000 2.700 149 M HA 0.215 4.689 4.480 -0.011 0.000 0.249 149 M C 0.792 177.144 176.300 0.087 0.000 1.082 149 M CA 1.122 56.496 55.300 0.124 0.000 1.077 149 M CB -0.162 32.521 32.600 0.138 0.000 1.477 149 M HN 0.475 nan 8.290 nan 0.000 0.529 150 E N 0.294 120.491 120.200 -0.006 0.000 2.508 150 E HA 0.174 4.518 4.350 -0.011 0.000 0.217 150 E C 0.168 176.650 176.600 -0.198 0.000 0.896 150 E CA -0.219 56.150 56.400 -0.052 0.000 1.118 150 E CB 0.866 30.541 29.700 -0.043 0.000 1.133 150 E HN 0.467 nan 8.360 nan 0.000 0.526 151 S N 1.242 116.732 115.700 -0.349 0.000 2.558 151 S HA -0.073 4.391 4.470 -0.011 0.000 0.288 151 S C -0.134 173.796 174.600 -1.117 0.000 1.318 151 S CA -0.366 57.451 58.200 -0.639 0.000 1.056 151 S CB 0.626 63.425 63.200 -0.669 0.000 0.853 151 S HN 0.148 nan 8.310 nan 0.000 0.505 152 D N 2.472 122.438 120.400 -0.723 0.000 2.351 152 D HA 0.187 4.821 4.640 -0.011 0.000 0.251 152 D C -0.178 175.712 176.300 -0.683 0.000 1.137 152 D CA 0.128 53.792 54.000 -0.560 0.000 0.879 152 D CB 0.293 40.940 40.800 -0.255 0.000 1.181 152 D HN 0.666 nan 8.370 nan 0.000 0.448 153 Y N 0.567 120.784 120.300 -0.138 0.000 2.471 153 Y HA 0.214 4.757 4.550 -0.013 0.000 0.249 153 Y C 1.180 177.041 175.900 -0.065 0.000 1.116 153 Y CA -0.583 57.405 58.100 -0.187 0.000 1.240 153 Y CB 0.210 38.362 38.460 -0.514 0.000 1.251 153 Y HN 0.157 nan 8.280 nan 0.000 0.527 154 S N 0.918 116.702 115.700 0.139 0.000 2.573 154 S HA 0.199 4.663 4.470 -0.011 0.000 0.297 154 S C 1.501 176.193 174.600 0.153 0.000 1.280 154 S CA 1.126 59.446 58.200 0.201 0.000 1.061 154 S CB 0.171 63.444 63.200 0.122 0.000 0.812 154 S HN 0.854 nan 8.310 nan 0.000 0.500 155 G N 1.938 110.834 108.800 0.159 0.000 2.196 155 G HA2 -0.325 3.629 3.960 -0.011 0.000 0.268 155 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.268 155 G C 0.011 174.986 174.900 0.125 0.000 0.975 155 G CA 0.714 45.878 45.100 0.106 0.000 0.648 155 G HN 0.737 nan 8.290 nan 0.000 0.538 156 Q N 0.054 119.971 119.800 0.195 0.000 2.360 156 Q HA 0.506 4.840 4.340 -0.011 0.000 0.254 156 Q C 1.105 177.240 176.000 0.226 0.000 0.975 156 Q CA 0.872 56.791 55.803 0.194 0.000 0.912 156 Q CB 0.448 29.306 28.738 0.200 0.000 1.212 156 Q HN 1.521 nan 8.270 nan 0.000 0.452 157 G N 1.704 110.584 108.800 0.135 0.000 2.603 157 G HA2 -0.220 3.734 3.960 -0.011 0.000 0.245 157 G HA3 -0.220 3.734 3.960 -0.011 0.000 0.245 157 G C -1.118 173.823 174.900 0.069 0.000 1.195 157 G CA -0.354 44.801 45.100 0.092 0.000 0.953 157 G HN 0.750 nan 8.290 nan 0.000 0.566 158 V N 1.251 121.190 119.914 0.042 0.000 2.777 158 V HA 0.601 4.715 4.120 -0.011 0.000 0.306 158 V C -1.413 174.656 176.094 -0.043 0.000 1.112 158 V CA -0.325 61.994 62.300 0.033 0.000 0.917 158 V CB 1.919 33.809 31.823 0.113 0.000 1.018 158 V HN 0.858 nan 8.190 nan 0.000 0.426 159 D N 3.079 123.435 120.400 -0.073 0.000 2.460 159 D HA 0.359 4.992 4.640 -0.011 0.000 0.232 159 D C 0.804 177.065 176.300 -0.065 0.000 1.079 159 D CA -0.297 53.635 54.000 -0.114 0.000 0.864 159 D CB 1.859 42.578 40.800 -0.136 0.000 1.048 159 D HN 0.649 nan 8.370 nan 0.000 0.523 160 Q N 2.385 122.150 119.800 -0.057 0.000 2.269 160 Q HA -0.049 4.284 4.340 -0.011 0.000 0.201 160 Q C 1.748 177.689 176.000 -0.098 0.000 0.946 160 Q CA 0.210 55.964 55.803 -0.083 0.000 0.877 160 Q CB 0.339 29.005 28.738 -0.120 0.000 0.963 160 Q HN 0.348 nan 8.270 nan 0.000 0.472 161 L N 1.420 122.592 121.223 -0.086 0.000 2.043 161 L HA -0.249 4.084 4.340 -0.011 0.000 0.212 161 L C 2.339 179.160 176.870 -0.083 0.000 1.075 161 L CA 2.114 56.895 54.840 -0.099 0.000 0.752 161 L CB -0.636 41.426 42.059 0.006 0.000 0.891 161 L HN 0.193 nan 8.230 nan 0.000 0.432 162 Q N -0.369 119.399 119.800 -0.054 0.000 2.020 162 Q HA -0.158 4.176 4.340 -0.011 0.000 0.198 162 Q C 2.503 178.465 176.000 -0.063 0.000 0.974 162 Q CA 1.663 57.438 55.803 -0.048 0.000 0.829 162 Q CB -0.353 28.366 28.738 -0.030 0.000 0.894 162 Q HN 0.392 nan 8.270 nan 0.000 0.433 163 R N -0.689 119.776 120.500 -0.059 0.000 2.154 163 R HA -0.164 4.169 4.340 -0.011 0.000 0.248 163 R C 2.044 178.302 176.300 -0.070 0.000 1.155 163 R CA 1.397 57.463 56.100 -0.056 0.000 0.979 163 R CB -0.305 29.965 30.300 -0.049 0.000 0.869 163 R HN 0.219 nan 8.270 nan 0.000 0.452 164 V N 1.025 120.881 119.914 -0.096 0.000 2.244 164 V HA -0.275 3.838 4.120 -0.011 0.000 0.244 164 V C 2.296 178.295 176.094 -0.159 0.000 1.042 164 V CA 1.641 63.864 62.300 -0.127 0.000 1.006 164 V CB -0.341 31.368 31.823 -0.190 0.000 0.641 164 V HN 0.248 nan 8.190 nan 0.000 0.446 165 I N 0.677 121.148 120.570 -0.166 0.000 2.091 165 I HA -0.303 3.860 4.170 -0.011 0.000 0.240 165 I C 2.302 178.360 176.117 -0.099 0.000 1.046 165 I CA 2.103 63.320 61.300 -0.140 0.000 1.306 165 I CB -1.814 36.133 38.000 -0.088 0.000 1.018 165 I HN 0.358 nan 8.210 nan 0.000 0.404 166 D N 1.060 121.416 120.400 -0.074 0.000 2.156 166 D HA -0.192 4.441 4.640 -0.011 0.000 0.190 166 D C 2.152 178.419 176.300 -0.056 0.000 0.998 166 D CA 2.310 56.276 54.000 -0.056 0.000 0.842 166 D CB -0.999 39.775 40.800 -0.045 0.000 0.974 166 D HN 0.282 nan 8.370 nan 0.000 0.447 167 T N 1.697 116.219 114.554 -0.054 0.000 2.649 167 T HA -0.190 4.154 4.350 -0.011 0.000 0.268 167 T C 1.961 176.630 174.700 -0.051 0.000 1.036 167 T CA 1.313 63.386 62.100 -0.046 0.000 1.157 167 T CB -0.333 68.512 68.868 -0.038 0.000 0.861 167 T HN 0.101 nan 8.240 nan 0.000 0.445 168 I N 1.281 121.811 120.570 -0.067 0.000 2.145 168 I HA -0.214 3.950 4.170 -0.011 0.000 0.244 168 I C 2.284 178.364 176.117 -0.061 0.000 1.075 168 I CA 1.727 62.985 61.300 -0.070 0.000 1.332 168 I CB -1.082 36.859 38.000 -0.098 0.000 1.033 168 I HN 0.358 nan 8.210 nan 0.000 0.410 169 K N 0.344 120.708 120.400 -0.060 0.000 2.001 169 K HA -0.143 4.171 4.320 -0.011 0.000 0.208 169 K C 2.181 178.754 176.600 -0.045 0.000 1.048 169 K CA 2.179 58.435 56.287 -0.052 0.000 0.932 169 K CB -0.344 32.126 32.500 -0.051 0.000 0.715 169 K HN 0.547 nan 8.250 nan 0.000 0.437 170 T N 0.161 114.690 114.554 -0.042 0.000 2.770 170 T HA -0.087 4.256 4.350 -0.011 0.000 0.263 170 T C 0.740 175.418 174.700 -0.036 0.000 1.039 170 T CA 0.933 63.011 62.100 -0.035 0.000 1.142 170 T CB -0.179 68.671 68.868 -0.031 0.000 0.868 170 T HN 0.164 nan 8.240 nan 0.000 0.435 171 N N 0.967 119.644 118.700 -0.038 0.000 2.707 171 N HA 0.235 4.968 4.740 -0.011 0.000 0.249 171 N C -2.718 172.763 175.510 -0.048 0.000 1.299 171 N CA -1.763 51.263 53.050 -0.040 0.000 0.769 171 N CB 1.451 39.918 38.487 -0.033 0.000 1.236 171 N HN 0.191 nan 8.380 nan 0.000 0.524 172 P HA -0.050 nan 4.420 nan 0.000 0.231 172 P C 0.049 177.286 177.300 -0.106 0.000 1.158 172 P CA 0.722 63.775 63.100 -0.077 0.000 0.763 172 P CB 0.519 32.170 31.700 -0.082 0.000 0.805 173 D N -0.253 120.095 120.400 -0.087 0.000 2.347 173 D HA -0.041 4.592 4.640 -0.011 0.000 0.213 173 D C 0.449 176.710 176.300 -0.066 0.000 0.985 173 D CA 0.489 54.432 54.000 -0.095 0.000 0.879 173 D CB -0.359 40.401 40.800 -0.067 0.000 0.919 173 D HN 0.149 nan 8.370 nan 0.000 0.526 174 D N 1.684 122.057 120.400 -0.045 0.000 2.502 174 D HA -0.107 4.526 4.640 -0.011 0.000 0.249 174 D C 0.923 177.223 176.300 0.001 0.000 1.188 174 D CA 0.082 54.070 54.000 -0.020 0.000 0.890 174 D CB 0.433 41.224 40.800 -0.015 0.000 1.140 174 D HN 0.126 nan 8.370 nan 0.000 0.505 175 R N 3.939 124.449 120.500 0.016 0.000 2.978 175 R HA 0.119 4.452 4.340 -0.011 0.000 0.298 175 R C 0.238 176.562 176.300 0.040 0.000 1.296 175 R CA -0.314 55.817 56.100 0.052 0.000 1.181 175 R CB -0.233 30.105 30.300 0.062 0.000 1.348 175 R HN 0.414 nan 8.270 nan 0.000 0.585 176 R N 0.131 120.648 120.500 0.028 0.000 2.617 176 R HA 0.290 4.623 4.340 -0.011 0.000 0.432 176 R C -0.745 175.568 176.300 0.021 0.000 1.018 176 R CA -0.468 55.641 56.100 0.016 0.000 1.077 176 R CB -0.202 30.099 30.300 0.001 0.000 1.394 176 R HN 0.117 nan 8.270 nan 0.000 0.608 177 I N 2.584 123.185 120.570 0.051 0.000 2.213 177 I HA 0.259 4.422 4.170 -0.011 0.000 0.295 177 I C -0.097 176.086 176.117 0.111 0.000 1.172 177 I CA -0.097 61.251 61.300 0.080 0.000 1.443 177 I CB 0.035 38.108 38.000 0.122 0.000 1.491 177 I HN 0.205 nan 8.210 nan 0.000 0.652 178 I N 4.560 125.156 120.570 0.043 0.000 2.648 178 I HA 0.459 4.622 4.170 -0.011 0.000 0.304 178 I C -0.076 176.030 176.117 -0.018 0.000 1.009 178 I CA -0.750 60.554 61.300 0.007 0.000 1.114 178 I CB 2.260 40.240 38.000 -0.034 0.000 1.293 178 I HN 0.425 nan 8.210 nan 0.000 0.449 179 M N 5.621 125.195 119.600 -0.043 0.000 1.949 179 M HA 0.334 4.808 4.480 -0.011 0.000 0.234 179 M C -1.320 174.937 176.300 -0.072 0.000 0.855 179 M CA -0.222 55.018 55.300 -0.100 0.000 0.800 179 M CB 0.806 33.324 32.600 -0.137 0.000 1.697 179 M HN 0.668 nan 8.290 nan 0.000 0.357 180 C N 2.340 121.588 119.300 -0.087 0.000 2.662 180 C HA 0.586 5.040 4.460 -0.011 0.000 0.420 180 C C 1.484 176.579 174.990 0.174 0.000 1.314 180 C CA 0.711 59.742 59.018 0.023 0.000 1.963 180 C CB 0.488 28.177 27.740 -0.087 0.000 2.686 180 C HN 0.917 nan 8.230 nan 0.000 0.609 181 A N 4.814 127.895 122.820 0.434 0.000 2.358 181 A HA 0.219 4.532 4.320 -0.011 0.000 0.223 181 A C 0.502 178.386 177.584 0.501 0.000 1.218 181 A CA -0.276 52.104 52.037 0.573 0.000 0.942 181 A CB -0.092 19.384 19.000 0.794 0.000 1.005 181 A HN 0.911 nan 8.150 nan 0.000 0.514 182 W N 1.915 123.402 121.300 0.311 0.000 2.304 182 W HA 0.397 5.048 4.660 -0.014 0.000 0.313 182 W C -1.079 175.633 176.519 0.322 0.000 1.323 182 W CA 0.060 57.554 57.345 0.248 0.000 1.223 182 W CB 0.615 30.200 29.460 0.209 0.000 1.237 182 W HN 0.213 nan 8.180 nan 0.000 0.535 183 N N 7.784 126.445 118.700 -0.066 0.000 2.609 183 N HA 0.220 4.954 4.740 -0.011 0.000 0.268 183 N C -1.968 173.419 175.510 -0.205 0.000 1.106 183 N CA -1.880 51.147 53.050 -0.039 0.000 0.823 183 N CB 1.689 40.050 38.487 -0.210 0.000 1.263 183 N HN 0.026 nan 8.380 nan 0.000 0.533 184 P HA -0.209 nan 4.420 nan 0.000 0.219 184 P C 1.436 178.692 177.300 -0.074 0.000 1.153 184 P CA 1.192 64.273 63.100 -0.033 0.000 0.865 184 P CB 0.473 32.242 31.700 0.115 0.000 0.788 185 R N -0.193 120.261 120.500 -0.075 0.000 2.075 185 R HA -0.106 4.228 4.340 -0.011 0.000 0.230 185 R C 1.336 177.564 176.300 -0.121 0.000 1.140 185 R CA 1.809 57.861 56.100 -0.081 0.000 0.928 185 R CB -1.315 28.933 30.300 -0.086 0.000 0.834 185 R HN 0.203 nan 8.270 nan 0.000 0.429 186 D N 0.836 121.134 120.400 -0.170 0.000 2.378 186 D HA -0.027 4.606 4.640 -0.011 0.000 0.227 186 D C 1.826 177.981 176.300 -0.242 0.000 1.012 186 D CA 0.218 54.098 54.000 -0.200 0.000 0.905 186 D CB -0.068 40.614 40.800 -0.196 0.000 0.895 186 D HN 0.213 nan 8.370 nan 0.000 0.532 187 L N 0.508 121.577 121.223 -0.257 0.000 2.017 187 L HA -0.085 4.248 4.340 -0.011 0.000 0.208 187 L C -0.717 176.050 176.870 -0.172 0.000 1.073 187 L CA 1.100 55.759 54.840 -0.303 0.000 0.745 187 L CB -1.407 40.426 42.059 -0.378 0.000 0.894 187 L HN -0.001 nan 8.230 nan 0.000 0.432 188 P HA 0.032 nan 4.420 nan 0.000 0.253 188 P C 0.634 177.930 177.300 -0.006 0.000 1.508 188 P CA 0.794 63.885 63.100 -0.015 0.000 0.883 188 P CB 0.197 31.899 31.700 0.004 0.000 1.519 189 L N -1.816 119.322 121.223 -0.143 0.000 3.360 189 L HA 0.360 4.694 4.340 -0.011 0.000 0.303 189 L C 0.367 176.929 176.870 -0.513 0.000 1.218 189 L CA -0.096 54.529 54.840 -0.358 0.000 1.059 189 L CB 0.292 42.146 42.059 -0.341 0.000 1.468 189 L HN -0.102 nan 8.230 nan 0.000 0.614 190 M N -2.448 116.986 119.600 -0.276 0.000 2.528 190 M HA 0.575 5.048 4.480 -0.011 0.000 0.318 190 M C 1.261 177.567 176.300 0.009 0.000 1.195 190 M CA 0.062 55.227 55.300 -0.225 0.000 1.000 190 M CB 1.208 33.691 32.600 -0.195 0.000 1.615 190 M HN -0.098 nan 8.290 nan 0.000 0.469 191 A N 1.820 124.694 122.820 0.091 0.000 1.986 191 A HA 0.086 4.399 4.320 -0.011 0.000 0.220 191 A C 0.782 178.565 177.584 0.333 0.000 1.171 191 A CA 1.638 53.849 52.037 0.290 0.000 0.640 191 A CB -0.416 18.820 19.000 0.392 0.000 0.811 191 A HN 0.991 nan 8.150 nan 0.000 0.451 192 L N -5.717 115.649 121.223 0.238 0.000 2.830 192 L HA 0.490 4.823 4.340 -0.011 0.000 0.259 192 L C -3.587 173.353 176.870 0.116 0.000 0.926 192 L CA -2.325 52.634 54.840 0.199 0.000 0.993 192 L CB -0.319 41.877 42.059 0.228 0.000 1.589 192 L HN -0.157 nan 8.230 nan 0.000 0.460 193 P HA 0.233 nan 4.420 nan 0.000 0.264 193 P C -2.456 174.920 177.300 0.128 0.000 1.173 193 P CA 0.144 63.231 63.100 -0.021 0.000 0.761 193 P CB -0.165 31.562 31.700 0.045 0.000 0.794 194 P HA 0.092 nan 4.420 nan 0.000 0.276 194 P C 0.087 177.682 177.300 0.492 0.000 1.235 194 P CA 0.033 63.270 63.100 0.228 0.000 0.772 194 P CB 0.379 32.138 31.700 0.099 0.000 0.871 195 C N 1.141 120.662 119.300 0.369 0.000 2.562 195 C HA 0.016 4.469 4.460 -0.011 0.000 0.266 195 C C 0.880 176.139 174.990 0.448 0.000 1.382 195 C CA 0.202 59.422 59.018 0.337 0.000 1.742 195 C CB -1.864 26.018 27.740 0.237 0.000 1.812 195 C HN 0.616 nan 8.230 nan 0.000 0.559 196 H N -0.046 119.366 119.070 0.571 0.000 2.821 196 H HA 0.372 4.921 4.556 -0.011 0.000 0.262 196 H C 1.188 176.813 175.328 0.496 0.000 1.402 196 H CA -0.151 56.193 56.048 0.494 0.000 1.293 196 H CB 0.678 30.813 29.762 0.621 0.000 1.533 196 H HN 0.350 nan 8.280 nan 0.000 0.528 197 A N 4.001 127.104 122.820 0.473 0.000 1.827 197 A HA -0.063 4.250 4.320 -0.011 0.000 0.215 197 A C 0.647 178.437 177.584 0.342 0.000 1.212 197 A CA 1.384 53.643 52.037 0.370 0.000 0.624 197 A CB -0.178 19.000 19.000 0.297 0.000 0.853 197 A HN 0.586 nan 8.150 nan 0.000 0.450 198 L N -4.432 116.936 121.223 0.242 0.000 2.469 198 L HA 0.670 5.004 4.340 -0.011 0.000 0.256 198 L C -0.763 176.111 176.870 0.005 0.000 1.006 198 L CA -1.124 53.788 54.840 0.120 0.000 0.832 198 L CB 1.396 43.481 42.059 0.044 0.000 1.421 198 L HN 0.623 nan 8.230 nan 0.000 0.410 199 C N 1.084 120.325 119.300 -0.098 0.000 2.397 199 C HA 0.883 5.336 4.460 -0.011 0.000 0.325 199 C C -0.515 174.297 174.990 -0.297 0.000 1.201 199 C CA -0.320 58.539 59.018 -0.266 0.000 1.377 199 C CB 0.710 28.202 27.740 -0.414 0.000 2.038 199 C HN 1.100 nan 8.230 nan 0.000 0.457 200 Q N 2.573 122.200 119.800 -0.288 0.000 2.322 200 Q HA 0.728 5.062 4.340 -0.011 0.000 0.265 200 Q C -1.443 174.415 176.000 -0.236 0.000 0.985 200 Q CA -0.354 55.344 55.803 -0.176 0.000 0.849 200 Q CB 1.269 29.964 28.738 -0.072 0.000 1.274 200 Q HN 0.677 nan 8.270 nan 0.000 0.449 201 F N 2.180 122.143 119.950 0.023 0.000 2.371 201 F HA 0.430 4.951 4.527 -0.009 0.000 0.329 201 F C -0.355 175.525 175.800 0.134 0.000 1.107 201 F CA -0.413 57.625 58.000 0.064 0.000 1.137 201 F CB 0.829 39.847 39.000 0.029 0.000 1.214 201 F HN 0.614 nan 8.300 nan 0.000 0.536 202 Y N 1.160 121.553 120.300 0.155 0.000 2.492 202 Y HA 0.697 5.241 4.550 -0.010 0.000 0.346 202 Y C -1.801 174.144 175.900 0.074 0.000 0.997 202 Y CA -1.042 57.103 58.100 0.076 0.000 1.025 202 Y CB 1.628 40.103 38.460 0.025 0.000 1.263 202 Y HN 0.325 nan 8.280 nan 0.000 0.454 203 V N 6.555 126.278 119.914 -0.319 0.000 2.638 203 V HA 0.765 4.879 4.120 -0.011 0.000 0.306 203 V C -1.296 174.517 176.094 -0.469 0.000 1.052 203 V CA -0.857 61.288 62.300 -0.259 0.000 0.885 203 V CB 1.490 33.240 31.823 -0.121 0.000 0.999 203 V HN 0.655 nan 8.190 nan 0.000 0.424 204 V N 4.507 124.268 119.914 -0.254 0.000 2.852 204 V HA 0.523 4.636 4.120 -0.011 0.000 0.300 204 V C -0.658 175.401 176.094 -0.057 0.000 1.205 204 V CA -0.536 61.653 62.300 -0.186 0.000 0.940 204 V CB 2.108 33.832 31.823 -0.165 0.000 1.047 204 V HN 0.983 nan 8.190 nan 0.000 0.429 205 N N 4.051 122.722 118.700 -0.048 0.000 2.714 205 N HA -0.177 4.556 4.740 -0.011 0.000 0.253 205 N C 0.700 176.200 175.510 -0.018 0.000 1.024 205 N CA 1.972 55.009 53.050 -0.022 0.000 0.726 205 N CB -1.361 37.125 38.487 -0.001 0.000 0.908 205 N HN 1.991 nan 8.380 nan 0.000 0.542 206 S N -2.931 112.750 115.700 -0.032 0.000 3.364 206 S HA -0.333 4.131 4.470 -0.011 0.000 0.361 206 S C -0.032 174.560 174.600 -0.014 0.000 1.107 206 S CA 1.713 59.897 58.200 -0.027 0.000 1.029 206 S CB -1.345 61.842 63.200 -0.022 0.000 0.912 206 S HN 0.593 nan 8.310 nan 0.000 0.513 207 E N -0.271 119.927 120.200 -0.004 0.000 2.195 207 E HA 0.614 4.957 4.350 -0.011 0.000 0.271 207 E C -0.751 175.873 176.600 0.040 0.000 0.923 207 E CA -1.053 55.357 56.400 0.017 0.000 0.790 207 E CB 1.295 31.018 29.700 0.039 0.000 1.155 207 E HN 0.281 nan 8.360 nan 0.000 0.402 208 L N 2.486 123.738 121.223 0.048 0.000 2.283 208 L HA 0.303 4.636 4.340 -0.011 0.000 0.281 208 L C -0.803 176.165 176.870 0.163 0.000 1.033 208 L CA -0.028 54.874 54.840 0.104 0.000 0.848 208 L CB 1.004 43.111 42.059 0.080 0.000 1.226 208 L HN 0.288 nan 8.230 nan 0.000 0.429 209 S N 3.479 119.318 115.700 0.231 0.000 2.578 209 S HA 0.634 5.097 4.470 -0.011 0.000 0.283 209 S C -0.822 173.906 174.600 0.214 0.000 1.195 209 S CA -0.483 57.843 58.200 0.211 0.000 1.050 209 S CB 1.251 64.571 63.200 0.200 0.000 1.012 209 S HN 0.788 nan 8.310 nan 0.000 0.511 210 C N 2.771 122.154 119.300 0.140 0.000 2.712 210 C HA 0.735 5.188 4.460 -0.011 0.000 0.308 210 C C -1.075 173.855 174.990 -0.100 0.000 1.201 210 C CA -0.392 58.616 59.018 -0.017 0.000 1.554 210 C CB 1.269 29.050 27.740 0.067 0.000 2.117 210 C HN 0.954 nan 8.230 nan 0.000 0.480 211 Q N 3.563 123.219 119.800 -0.239 0.000 2.304 211 Q HA 0.700 5.034 4.340 -0.011 0.000 0.270 211 Q C -1.794 174.060 176.000 -0.243 0.000 1.035 211 Q CA -0.563 55.075 55.803 -0.274 0.000 0.781 211 Q CB 1.771 30.375 28.738 -0.224 0.000 1.261 211 Q HN 0.807 nan 8.270 nan 0.000 0.444 212 L N 4.223 125.313 121.223 -0.221 0.000 2.322 212 L HA 0.516 4.850 4.340 -0.011 0.000 0.281 212 L C -1.964 174.872 176.870 -0.057 0.000 1.014 212 L CA -0.487 54.250 54.840 -0.171 0.000 0.815 212 L CB 1.403 43.359 42.059 -0.172 0.000 1.247 212 L HN 0.736 nan 8.230 nan 0.000 0.421 213 Y N 4.279 124.511 120.300 -0.113 0.000 2.402 213 Y HA 0.440 4.984 4.550 -0.011 0.000 0.332 213 Y C -0.417 175.496 175.900 0.021 0.000 0.960 213 Y CA -0.261 57.796 58.100 -0.071 0.000 1.228 213 Y CB 0.899 39.303 38.460 -0.094 0.000 1.120 213 Y HN 0.701 nan 8.280 nan 0.000 0.491 214 Q N 6.056 125.630 119.800 -0.377 0.000 2.303 214 Q HA 0.255 4.588 4.340 -0.011 0.000 0.257 214 Q C 1.006 176.825 176.000 -0.301 0.000 0.941 214 Q CA -0.580 55.170 55.803 -0.089 0.000 0.931 214 Q CB 1.016 29.831 28.738 0.128 0.000 1.215 214 Q HN 0.960 nan 8.270 nan 0.000 0.437 215 R N 1.531 122.016 120.500 -0.025 0.000 2.066 215 R HA 0.035 4.368 4.340 -0.011 0.000 0.232 215 R C 0.723 177.065 176.300 0.070 0.000 1.131 215 R CA 0.912 57.029 56.100 0.028 0.000 0.955 215 R CB -0.060 30.285 30.300 0.075 0.000 0.851 215 R HN 0.342 nan 8.270 nan 0.000 0.432 216 S N -0.644 115.136 115.700 0.134 0.000 2.568 216 S HA 0.674 5.137 4.470 -0.011 0.000 0.302 216 S C -0.803 173.875 174.600 0.129 0.000 1.082 216 S CA -0.339 57.971 58.200 0.183 0.000 1.009 216 S CB 2.067 65.422 63.200 0.258 0.000 1.069 216 S HN 0.506 nan 8.310 nan 0.000 0.500 217 G N 2.021 110.838 108.800 0.030 0.000 2.513 217 G HA2 0.309 4.263 3.960 -0.011 0.000 0.282 217 G HA3 0.309 4.263 3.960 -0.011 0.000 0.282 217 G C -1.556 173.108 174.900 -0.392 0.000 1.397 217 G CA -0.562 44.498 45.100 -0.067 0.000 1.291 217 G HN 0.625 nan 8.290 nan 0.000 0.596 218 D N 4.054 124.329 120.400 -0.208 0.000 2.508 218 D HA 0.060 4.694 4.640 -0.011 0.000 0.224 218 D C 1.834 178.111 176.300 -0.038 0.000 1.171 218 D CA -0.580 53.298 54.000 -0.202 0.000 1.006 218 D CB 0.520 41.372 40.800 0.088 0.000 1.073 218 D HN 0.202 nan 8.370 nan 0.000 0.513 219 M N 1.559 121.105 119.600 -0.090 0.000 2.331 219 M HA -0.095 4.379 4.480 -0.011 0.000 0.260 219 M C 1.727 178.099 176.300 0.120 0.000 1.072 219 M CA 0.789 56.117 55.300 0.047 0.000 1.065 219 M CB -1.116 31.441 32.600 -0.072 0.000 1.392 219 M HN 0.357 nan 8.290 nan 0.000 0.427 220 G N 0.383 109.215 108.800 0.053 0.000 2.688 220 G HA2 0.007 3.960 3.960 -0.011 0.000 0.211 220 G HA3 0.007 3.960 3.960 -0.011 0.000 0.211 220 G C 0.893 175.781 174.900 -0.020 0.000 1.399 220 G CA -0.226 44.856 45.100 -0.030 0.000 0.901 220 G HN 0.423 nan 8.290 nan 0.000 0.555 221 L N 1.518 122.690 121.223 -0.086 0.000 3.029 221 L HA 0.475 4.809 4.340 -0.011 0.000 0.231 221 L C 1.204 178.111 176.870 0.062 0.000 1.327 221 L CA 0.231 55.063 54.840 -0.012 0.000 1.166 221 L CB 0.357 42.374 42.059 -0.069 0.000 1.532 221 L HN 0.547 nan 8.230 nan 0.000 0.473 222 G N -1.126 107.748 108.800 0.123 0.000 3.680 222 G HA2 -0.037 3.917 3.960 -0.011 0.000 0.211 222 G HA3 -0.037 3.917 3.960 -0.011 0.000 0.211 222 G C 0.854 175.898 174.900 0.241 0.000 1.509 222 G CA 0.163 45.352 45.100 0.149 0.000 0.868 222 G HN -0.067 nan 8.290 nan 0.000 0.759 223 V N 2.571 122.632 119.914 0.247 0.000 2.278 223 V HA -0.131 3.983 4.120 -0.011 0.000 0.251 223 V C 0.156 176.387 176.094 0.228 0.000 1.062 223 V CA 3.095 65.582 62.300 0.311 0.000 1.038 223 V CB -0.818 31.244 31.823 0.398 0.000 0.646 223 V HN 0.274 nan 8.190 nan 0.000 0.447 224 P HA -0.194 nan 4.420 nan 0.000 0.216 224 P C 1.675 178.984 177.300 0.015 0.000 1.150 224 P CA 1.490 64.544 63.100 -0.076 0.000 0.837 224 P CB -0.161 31.447 31.700 -0.152 0.000 0.786 225 F N 0.177 120.132 119.950 0.008 0.000 2.333 225 F HA -0.168 4.352 4.527 -0.012 0.000 0.300 225 F C 1.454 177.257 175.800 0.006 0.000 1.083 225 F CA 1.420 59.438 58.000 0.031 0.000 1.395 225 F CB -0.417 38.640 39.000 0.095 0.000 1.056 225 F HN -0.102 nan 8.300 nan 0.000 0.529 226 N N 0.325 119.177 118.700 0.253 0.000 2.251 226 N HA -0.023 4.711 4.740 -0.011 0.000 0.181 226 N C 1.802 177.266 175.510 -0.077 0.000 1.019 226 N CA 1.304 54.465 53.050 0.186 0.000 0.862 226 N CB -0.193 38.476 38.487 0.304 0.000 0.992 226 N HN 0.196 nan 8.380 nan 0.000 0.429 227 I N 1.171 121.630 120.570 -0.184 0.000 2.236 227 I HA -0.339 3.825 4.170 -0.011 0.000 0.249 227 I C 2.294 178.052 176.117 -0.598 0.000 1.102 227 I CA 1.122 62.208 61.300 -0.357 0.000 1.365 227 I CB -0.407 37.304 38.000 -0.482 0.000 1.051 227 I HN 0.202 nan 8.210 nan 0.000 0.420 228 A N 0.132 122.657 122.820 -0.492 0.000 1.825 228 A HA -0.241 4.073 4.320 -0.011 0.000 0.214 228 A C 2.489 179.837 177.584 -0.394 0.000 1.206 228 A CA 2.000 53.747 52.037 -0.483 0.000 0.609 228 A CB -1.195 17.612 19.000 -0.322 0.000 0.851 228 A HN 0.395 nan 8.150 nan 0.000 0.445 229 S N -1.412 114.043 115.700 -0.407 0.000 2.399 229 S HA -0.274 4.189 4.470 -0.011 0.000 0.235 229 S C 1.741 176.050 174.600 -0.486 0.000 1.063 229 S CA 2.319 60.261 58.200 -0.430 0.000 1.070 229 S CB -0.604 62.373 63.200 -0.371 0.000 0.904 229 S HN 0.576 nan 8.310 nan 0.000 0.456 230 Y N 0.574 120.645 120.300 -0.383 0.000 2.482 230 Y HA 0.537 5.079 4.550 -0.013 0.000 0.270 230 Y C 2.320 177.819 175.900 -0.669 0.000 1.152 230 Y CA 0.106 57.941 58.100 -0.441 0.000 1.292 230 Y CB -0.321 37.893 38.460 -0.411 0.000 1.070 230 Y HN 0.400 nan 8.280 nan 0.000 0.528 231 A N -0.517 121.910 122.820 -0.655 0.000 1.935 231 A HA -0.037 4.277 4.320 -0.011 0.000 0.214 231 A C 2.004 179.602 177.584 0.023 0.000 1.178 231 A CA 0.779 52.508 52.037 -0.512 0.000 0.640 231 A CB -0.674 17.842 19.000 -0.805 0.000 0.825 231 A HN 0.350 nan 8.150 nan 0.000 0.447 232 L N -0.217 121.029 121.223 0.038 0.000 1.955 232 L HA -0.136 4.198 4.340 -0.011 0.000 0.213 232 L C 2.255 179.153 176.870 0.048 0.000 1.072 232 L CA 2.327 57.234 54.840 0.111 0.000 0.755 232 L CB -0.872 41.118 42.059 -0.114 0.000 0.888 232 L HN 0.341 nan 8.230 nan 0.000 0.432 233 L N -0.679 120.535 121.223 -0.015 0.000 2.051 233 L HA -0.264 4.070 4.340 -0.011 0.000 0.214 233 L C 2.353 179.328 176.870 0.175 0.000 1.076 233 L CA 2.631 57.511 54.840 0.066 0.000 0.758 233 L CB -1.084 41.049 42.059 0.124 0.000 0.890 233 L HN 0.430 nan 8.230 nan 0.000 0.433 234 T N -1.592 113.106 114.554 0.240 0.000 2.720 234 T HA -0.238 4.105 4.350 -0.011 0.000 0.268 234 T C 1.662 176.479 174.700 0.195 0.000 1.037 234 T CA 1.954 64.227 62.100 0.288 0.000 1.144 234 T CB -0.493 68.528 68.868 0.254 0.000 0.864 234 T HN 0.395 nan 8.240 nan 0.000 0.444 235 Y N 0.905 121.280 120.300 0.126 0.000 2.242 235 Y HA -0.018 4.526 4.550 -0.010 0.000 0.291 235 Y C 2.441 178.439 175.900 0.164 0.000 1.137 235 Y CA 1.125 59.310 58.100 0.142 0.000 1.181 235 Y CB -0.337 38.207 38.460 0.140 0.000 0.989 235 Y HN 0.191 nan 8.280 nan 0.000 0.527 236 M N -1.076 118.677 119.600 0.255 0.000 2.132 236 M HA -0.191 4.283 4.480 -0.011 0.000 0.263 236 M C 1.932 178.458 176.300 0.377 0.000 1.065 236 M CA 1.688 57.132 55.300 0.241 0.000 1.122 236 M CB -0.357 32.221 32.600 -0.036 0.000 1.365 236 M HN 0.205 nan 8.290 nan 0.000 0.411 237 I N 0.018 120.703 120.570 0.191 0.000 2.353 237 I HA -0.160 4.004 4.170 -0.011 0.000 0.248 237 I C 2.679 178.840 176.117 0.072 0.000 1.119 237 I CA 0.880 62.222 61.300 0.072 0.000 1.417 237 I CB -0.507 37.394 38.000 -0.166 0.000 1.078 237 I HN 0.219 nan 8.210 nan 0.000 0.421 238 A N 0.089 122.963 122.820 0.090 0.000 1.972 238 A HA -0.277 4.037 4.320 -0.011 0.000 0.219 238 A C 2.084 179.730 177.584 0.103 0.000 1.169 238 A CA 1.855 53.924 52.037 0.054 0.000 0.635 238 A CB -0.834 18.166 19.000 -0.001 0.000 0.810 238 A HN 0.504 nan 8.150 nan 0.000 0.446 239 H N -0.258 118.882 119.070 0.116 0.000 2.312 239 H HA -0.096 4.454 4.556 -0.011 0.000 0.299 239 H C 1.723 177.105 175.328 0.089 0.000 1.051 239 H CA 2.137 58.276 56.048 0.152 0.000 1.227 239 H CB -0.461 29.493 29.762 0.321 0.000 1.389 239 H HN 0.238 nan 8.280 nan 0.000 0.524 240 I N 0.657 121.293 120.570 0.111 0.000 2.121 240 I HA -0.355 3.808 4.170 -0.011 0.000 0.243 240 I C 2.484 178.555 176.117 -0.076 0.000 1.047 240 I CA 2.463 63.750 61.300 -0.021 0.000 1.308 240 I CB -1.007 37.038 38.000 0.075 0.000 1.015 240 I HN 0.705 nan 8.210 nan 0.000 0.410 241 T N -1.987 112.543 114.554 -0.041 0.000 3.148 241 T HA 0.286 4.629 4.350 -0.011 0.000 0.253 241 T C 1.526 176.188 174.700 -0.063 0.000 1.134 241 T CA 0.363 62.428 62.100 -0.058 0.000 1.051 241 T CB -0.566 68.268 68.868 -0.057 0.000 0.959 241 T HN 0.644 nan 8.240 nan 0.000 0.525 242 G N 1.015 109.766 108.800 -0.081 0.000 2.168 242 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.257 242 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.257 242 G C -0.011 174.865 174.900 -0.040 0.000 0.997 242 G CA 0.510 45.566 45.100 -0.073 0.000 0.708 242 G HN 0.628 nan 8.290 nan 0.000 0.520 243 L N -0.361 120.846 121.223 -0.027 0.000 2.448 243 L HA 0.601 4.934 4.340 -0.011 0.000 0.258 243 L C 0.944 177.807 176.870 -0.012 0.000 1.104 243 L CA -0.796 54.033 54.840 -0.019 0.000 0.800 243 L CB 0.944 42.992 42.059 -0.017 0.000 1.241 243 L HN 0.317 nan 8.230 nan 0.000 0.472 244 K N 0.545 120.934 120.400 -0.017 0.000 2.292 244 K HA 0.524 4.838 4.320 -0.011 0.000 0.257 244 K C -2.820 173.739 176.600 -0.067 0.000 0.940 244 K CA -2.091 54.177 56.287 -0.032 0.000 0.811 244 K CB 1.462 33.955 32.500 -0.011 0.000 1.120 244 K HN 0.093 nan 8.250 nan 0.000 0.428 245 P HA -0.094 nan 4.420 nan 0.000 0.263 245 P C -0.182 177.059 177.300 -0.098 0.000 1.175 245 P CA 0.500 63.440 63.100 -0.267 0.000 0.761 245 P CB 0.842 32.102 31.700 -0.732 0.000 0.794 246 G N 2.174 110.958 108.800 -0.026 0.000 3.244 246 G HA2 0.192 4.146 3.960 -0.011 0.000 0.197 246 G HA3 0.192 4.146 3.960 -0.011 0.000 0.197 246 G C -0.881 174.057 174.900 0.064 0.000 1.531 246 G CA -0.127 44.993 45.100 0.034 0.000 0.747 246 G HN 0.345 nan 8.290 nan 0.000 0.763 247 D N 0.283 120.730 120.400 0.079 0.000 2.193 247 D HA 0.428 5.061 4.640 -0.011 0.000 0.244 247 D C -1.524 174.854 176.300 0.129 0.000 1.064 247 D CA -0.208 53.840 54.000 0.079 0.000 0.845 247 D CB 2.364 43.172 40.800 0.013 0.000 1.148 247 D HN 0.065 nan 8.370 nan 0.000 0.464 248 F N 4.295 124.257 119.950 0.021 0.000 2.325 248 F HA 0.322 4.841 4.527 -0.013 0.000 0.369 248 F C -0.670 175.148 175.800 0.029 0.000 1.095 248 F CA -0.886 57.129 58.000 0.025 0.000 1.082 248 F CB 0.308 39.334 39.000 0.042 0.000 1.289 248 F HN 0.126 nan 8.300 nan 0.000 0.462 249 I N 5.890 126.076 120.570 -0.639 0.000 2.441 249 I HA 0.098 4.261 4.170 -0.011 0.000 0.287 249 I C -0.059 175.544 176.117 -0.856 0.000 1.049 249 I CA -0.085 60.850 61.300 -0.608 0.000 1.381 249 I CB 0.768 38.544 38.000 -0.373 0.000 1.409 249 I HN 0.629 nan 8.210 nan 0.000 0.523 250 H N 5.036 123.691 119.070 -0.691 0.000 2.646 250 H HA 0.400 4.949 4.556 -0.011 0.000 0.328 250 H C -1.051 174.099 175.328 -0.297 0.000 0.998 250 H CA -0.401 55.363 56.048 -0.473 0.000 1.225 250 H CB 1.143 30.810 29.762 -0.157 0.000 1.457 250 H HN 0.534 nan 8.280 nan 0.000 0.505 251 T N 6.614 120.954 114.554 -0.357 0.000 2.807 251 T HA 0.372 4.715 4.350 -0.011 0.000 0.279 251 T C -0.200 174.096 174.700 -0.673 0.000 0.993 251 T CA -0.620 61.219 62.100 -0.436 0.000 0.970 251 T CB 1.095 69.835 68.868 -0.214 0.000 0.950 251 T HN 0.411 nan 8.240 nan 0.000 0.441 252 L N 1.706 122.553 121.223 -0.626 0.000 2.342 252 L HA 0.671 5.004 4.340 -0.011 0.000 0.271 252 L C 1.226 177.768 176.870 -0.547 0.000 1.008 252 L CA -0.797 53.688 54.840 -0.591 0.000 0.818 252 L CB 1.921 43.718 42.059 -0.436 0.000 1.296 252 L HN 0.826 nan 8.230 nan 0.000 0.427 253 G N -0.165 108.368 108.800 -0.446 0.000 2.549 253 G HA2 -0.069 3.885 3.960 -0.011 0.000 0.219 253 G HA3 -0.069 3.885 3.960 -0.011 0.000 0.219 253 G C -0.159 174.699 174.900 -0.069 0.000 1.677 253 G CA 0.073 44.962 45.100 -0.351 0.000 0.929 253 G HN 0.561 nan 8.290 nan 0.000 0.549 254 D N 1.762 122.326 120.400 0.273 0.000 2.402 254 D HA 0.493 5.127 4.640 -0.011 0.000 0.235 254 D C 0.001 176.415 176.300 0.190 0.000 1.226 254 D CA -0.251 53.959 54.000 0.350 0.000 0.918 254 D CB 0.553 41.541 40.800 0.313 0.000 1.043 254 D HN 0.287 nan 8.370 nan 0.000 0.506 255 A N 5.362 128.236 122.820 0.091 0.000 2.276 255 A HA 0.543 4.857 4.320 -0.011 0.000 0.300 255 A C -0.146 177.456 177.584 0.029 0.000 1.235 255 A CA -0.467 51.554 52.037 -0.027 0.000 0.867 255 A CB 0.380 19.341 19.000 -0.065 0.000 1.137 255 A HN 0.772 nan 8.150 nan 0.000 0.527 256 H N 0.305 119.357 119.070 -0.030 0.000 2.966 256 H HA 0.775 5.325 4.556 -0.011 0.000 0.330 256 H C -1.318 173.957 175.328 -0.088 0.000 1.292 256 H CA -0.895 55.108 56.048 -0.074 0.000 1.127 256 H CB 1.516 31.197 29.762 -0.134 0.000 1.863 256 H HN 0.819 nan 8.280 nan 0.000 0.543 257 I N -1.351 119.258 120.570 0.064 0.000 2.656 257 I HA 0.417 4.581 4.170 -0.011 0.000 0.292 257 I C -1.566 174.599 176.117 0.081 0.000 1.144 257 I CA -1.100 60.249 61.300 0.082 0.000 1.038 257 I CB 2.035 40.087 38.000 0.088 0.000 1.244 257 I HN 0.348 nan 8.210 nan 0.000 0.420 258 Y N 4.213 124.683 120.300 0.283 0.000 2.385 258 Y HA 0.277 4.820 4.550 -0.011 0.000 0.346 258 Y C 1.344 177.234 175.900 -0.015 0.000 1.270 258 Y CA -0.107 58.039 58.100 0.076 0.000 1.472 258 Y CB 0.728 39.153 38.460 -0.057 0.000 1.354 258 Y HN 0.571 nan 8.280 nan 0.000 0.611 259 L N 0.619 121.916 121.223 0.124 0.000 2.217 259 L HA -0.172 4.162 4.340 -0.011 0.000 0.211 259 L C 1.754 178.615 176.870 -0.015 0.000 1.107 259 L CA 0.805 55.670 54.840 0.043 0.000 0.783 259 L CB -0.413 41.666 42.059 0.033 0.000 0.919 259 L HN 0.685 nan 8.230 nan 0.000 0.442 260 N N -0.168 118.458 118.700 -0.124 0.000 2.069 260 N HA -0.210 4.524 4.740 -0.011 0.000 0.191 260 N C 1.667 177.138 175.510 -0.065 0.000 1.031 260 N CA 1.472 54.424 53.050 -0.163 0.000 0.852 260 N CB -0.479 37.814 38.487 -0.322 0.000 1.018 260 N HN 0.501 nan 8.380 nan 0.000 0.423 261 H N 1.135 120.262 119.070 0.096 0.000 2.491 261 H HA 0.099 4.648 4.556 -0.011 0.000 0.290 261 H C 2.324 177.688 175.328 0.060 0.000 1.050 261 H CA 0.184 56.282 56.048 0.083 0.000 1.309 261 H CB -0.311 29.518 29.762 0.112 0.000 1.392 261 H HN 0.271 nan 8.280 nan 0.000 0.554 262 I N 0.992 121.652 120.570 0.149 0.000 2.087 262 I HA -0.348 3.815 4.170 -0.011 0.000 0.240 262 I C 2.750 178.910 176.117 0.071 0.000 1.054 262 I CA 1.941 63.294 61.300 0.089 0.000 1.311 262 I CB -0.232 37.800 38.000 0.053 0.000 1.024 262 I HN 0.180 nan 8.210 nan 0.000 0.402 263 E N 1.376 121.613 120.200 0.062 0.000 2.033 263 E HA -0.199 4.144 4.350 -0.011 0.000 0.199 263 E C -0.407 176.227 176.600 0.056 0.000 1.011 263 E CA 2.074 58.503 56.400 0.048 0.000 0.815 263 E CB -1.398 28.325 29.700 0.040 0.000 0.755 263 E HN 0.257 nan 8.360 nan 0.000 0.451 264 P HA -0.143 nan 4.420 nan 0.000 0.215 264 P C 1.537 178.874 177.300 0.062 0.000 1.157 264 P CA 1.225 64.368 63.100 0.073 0.000 0.868 264 P CB -0.120 31.641 31.700 0.102 0.000 0.788 265 L N -1.037 120.230 121.223 0.073 0.000 2.265 265 L HA -0.185 4.149 4.340 -0.011 0.000 0.215 265 L C 2.152 179.041 176.870 0.031 0.000 1.117 265 L CA 1.510 56.382 54.840 0.053 0.000 0.782 265 L CB -0.369 41.724 42.059 0.056 0.000 0.914 265 L HN -0.012 nan 8.230 nan 0.000 0.441 266 K N -0.417 120.002 120.400 0.032 0.000 2.057 266 K HA -0.156 4.157 4.320 -0.011 0.000 0.206 266 K C 1.959 178.568 176.600 0.016 0.000 1.050 266 K CA 1.067 57.365 56.287 0.019 0.000 0.935 266 K CB 0.051 32.563 32.500 0.020 0.000 0.715 266 K HN 0.151 nan 8.250 nan 0.000 0.439 267 I N 1.409 121.991 120.570 0.021 0.000 2.133 267 I HA -0.245 3.918 4.170 -0.011 0.000 0.238 267 I C 2.542 178.664 176.117 0.009 0.000 1.074 267 I CA 1.445 62.755 61.300 0.018 0.000 1.342 267 I CB -1.204 36.811 38.000 0.025 0.000 1.053 267 I HN 0.329 nan 8.210 nan 0.000 0.404 268 Q N 0.457 120.265 119.800 0.013 0.000 2.248 268 Q HA -0.245 4.088 4.340 -0.011 0.000 0.208 268 Q C 2.177 178.171 176.000 -0.010 0.000 0.984 268 Q CA 1.386 57.188 55.803 -0.002 0.000 0.875 268 Q CB -0.139 28.617 28.738 0.030 0.000 0.910 268 Q HN 0.297 nan 8.270 nan 0.000 0.433 269 L N 0.807 122.031 121.223 0.001 0.000 2.265 269 L HA -0.171 4.163 4.340 -0.011 0.000 0.215 269 L C 1.949 178.810 176.870 -0.015 0.000 1.117 269 L CA 1.721 56.558 54.840 -0.006 0.000 0.782 269 L CB -0.336 41.719 42.059 -0.005 0.000 0.914 269 L HN 0.225 nan 8.230 nan 0.000 0.441 270 Q N -0.961 118.830 119.800 -0.015 0.000 2.165 270 Q HA 0.051 4.384 4.340 -0.011 0.000 0.197 270 Q C 0.393 176.375 176.000 -0.031 0.000 0.952 270 Q CA 0.130 55.924 55.803 -0.014 0.000 0.848 270 Q CB 0.188 28.926 28.738 -0.000 0.000 0.931 270 Q HN 0.377 nan 8.270 nan 0.000 0.470 271 R N 1.876 122.340 120.500 -0.061 0.000 2.566 271 R HA -0.055 4.278 4.340 -0.011 0.000 0.273 271 R C -0.187 176.025 176.300 -0.146 0.000 0.981 271 R CA 0.387 56.411 56.100 -0.127 0.000 1.091 271 R CB 0.125 30.205 30.300 -0.367 0.000 0.924 271 R HN 0.211 nan 8.270 nan 0.000 0.411 272 E N 3.823 123.986 120.200 -0.061 0.000 2.313 272 E HA 0.151 4.494 4.350 -0.011 0.000 0.276 272 E C -2.160 174.378 176.600 -0.103 0.000 1.031 272 E CA -2.093 54.271 56.400 -0.060 0.000 0.857 272 E CB 0.980 30.683 29.700 0.004 0.000 1.040 272 E HN 0.248 nan 8.360 nan 0.000 0.408 273 P HA 0.054 nan 4.420 nan 0.000 0.271 273 P C -0.819 176.318 177.300 -0.272 0.000 1.220 273 P CA 0.292 63.166 63.100 -0.377 0.000 0.768 273 P CB 0.572 31.792 31.700 -0.800 0.000 0.848 274 R N 4.309 124.757 120.500 -0.086 0.000 2.549 274 R HA 0.393 4.727 4.340 -0.011 0.000 0.267 274 R C -2.279 174.079 176.300 0.096 0.000 1.045 274 R CA -2.092 54.032 56.100 0.040 0.000 1.115 274 R CB -0.294 30.066 30.300 0.099 0.000 1.121 274 R HN 0.300 nan 8.270 nan 0.000 0.543 275 P HA -0.078 nan 4.420 nan 0.000 0.262 275 P C -0.719 176.648 177.300 0.110 0.000 1.199 275 P CA 0.432 63.584 63.100 0.087 0.000 0.763 275 P CB 0.124 31.872 31.700 0.080 0.000 0.790 276 F N 6.188 126.198 119.950 0.099 0.000 2.578 276 F HA 0.060 4.581 4.527 -0.009 0.000 0.376 276 F C -0.901 174.927 175.800 0.046 0.000 1.085 276 F CA -1.650 56.387 58.000 0.061 0.000 1.260 276 F CB -0.818 38.170 39.000 -0.020 0.000 1.095 276 F HN 0.342 nan 8.300 nan 0.000 0.573 277 P HA 0.016 nan 4.420 nan 0.000 0.286 277 P C -0.987 176.344 177.300 0.053 0.000 1.278 277 P CA -0.072 63.092 63.100 0.107 0.000 0.785 277 P CB 0.741 32.446 31.700 0.009 0.000 1.269 278 K N -0.938 119.428 120.400 -0.057 0.000 2.422 278 K HA 0.511 4.824 4.320 -0.011 0.000 0.251 278 K C -0.978 175.457 176.600 -0.276 0.000 0.933 278 K CA -0.948 55.288 56.287 -0.084 0.000 0.798 278 K CB 1.833 34.317 32.500 -0.027 0.000 1.238 278 K HN 0.228 nan 8.250 nan 0.000 0.428 279 L N 2.476 123.461 121.223 -0.397 0.000 2.287 279 L HA 0.477 4.810 4.340 -0.011 0.000 0.287 279 L C -1.115 175.567 176.870 -0.313 0.000 1.022 279 L CA -0.172 54.298 54.840 -0.617 0.000 0.814 279 L CB 0.873 42.224 42.059 -1.180 0.000 1.217 279 L HN 0.431 nan 8.230 nan 0.000 0.420 280 R N 5.215 125.592 120.500 -0.205 0.000 2.561 280 R HA 0.564 4.897 4.340 -0.011 0.000 0.297 280 R C -1.242 175.027 176.300 -0.051 0.000 0.969 280 R CA -0.774 55.280 56.100 -0.076 0.000 0.879 280 R CB 1.564 31.832 30.300 -0.054 0.000 1.178 280 R HN 0.596 nan 8.270 nan 0.000 0.445 281 I N 3.920 124.469 120.570 -0.035 0.000 2.331 281 I HA 0.189 4.353 4.170 -0.011 0.000 0.292 281 I C 1.438 177.501 176.117 -0.090 0.000 0.998 281 I CA -0.040 61.178 61.300 -0.136 0.000 1.267 281 I CB 1.150 39.015 38.000 -0.225 0.000 1.386 281 I HN 0.508 nan 8.210 nan 0.000 0.476 282 L N 4.155 125.311 121.223 -0.112 0.000 2.168 282 L HA 0.259 4.593 4.340 -0.011 0.000 0.203 282 L C 1.334 178.175 176.870 -0.050 0.000 1.078 282 L CA 0.394 55.198 54.840 -0.061 0.000 0.780 282 L CB -0.315 41.709 42.059 -0.058 0.000 0.939 282 L HN 0.466 nan 8.230 nan 0.000 0.451 283 R N 2.181 122.630 120.500 -0.085 0.000 2.229 283 R HA 0.196 4.529 4.340 -0.011 0.000 0.328 283 R C -0.303 175.976 176.300 -0.035 0.000 1.009 283 R CA -0.674 55.389 56.100 -0.062 0.000 0.864 283 R CB 0.952 31.203 30.300 -0.082 0.000 1.085 283 R HN -0.112 nan 8.270 nan 0.000 0.453 284 K N 3.526 123.941 120.400 0.025 0.000 2.378 284 K HA 0.122 4.435 4.320 -0.011 0.000 0.288 284 K C -1.250 175.368 176.600 0.030 0.000 1.057 284 K CA -0.170 56.186 56.287 0.114 0.000 0.971 284 K CB 1.041 33.569 32.500 0.046 0.000 0.975 284 K HN 0.239 nan 8.250 nan 0.000 0.475 285 V N 4.321 124.291 119.914 0.092 0.000 2.769 285 V HA 0.285 4.398 4.120 -0.011 0.000 0.312 285 V C 0.644 176.629 176.094 -0.180 0.000 1.058 285 V CA -0.611 61.570 62.300 -0.198 0.000 0.952 285 V CB 1.621 33.032 31.823 -0.685 0.000 1.019 285 V HN 0.969 nan 8.190 nan 0.000 0.445 286 E N 1.044 121.138 120.200 -0.175 0.000 2.332 286 E HA 0.180 4.524 4.350 -0.011 0.000 0.202 286 E C 0.082 176.617 176.600 -0.108 0.000 0.877 286 E CA 0.013 56.335 56.400 -0.130 0.000 0.979 286 E CB 0.691 30.334 29.700 -0.094 0.000 0.969 286 E HN 0.460 nan 8.360 nan 0.000 0.495 287 K N 1.736 122.068 120.400 -0.113 0.000 2.253 287 K HA 0.267 4.581 4.320 -0.011 0.000 0.277 287 K C 0.719 177.288 176.600 -0.053 0.000 1.053 287 K CA -0.182 56.069 56.287 -0.060 0.000 0.892 287 K CB 1.616 34.095 32.500 -0.035 0.000 1.102 287 K HN 0.017 nan 8.250 nan 0.000 0.469 288 I N 2.699 123.292 120.570 0.039 0.000 2.423 288 I HA -0.295 3.869 4.170 -0.011 0.000 0.254 288 I C 0.506 176.764 176.117 0.235 0.000 1.151 288 I CA 1.789 63.211 61.300 0.203 0.000 1.421 288 I CB 0.179 38.311 38.000 0.221 0.000 1.079 288 I HN 0.661 nan 8.210 nan 0.000 0.431 289 D N -0.426 120.053 120.400 0.132 0.000 2.371 289 D HA -0.176 4.458 4.640 -0.011 0.000 0.221 289 D C 1.477 177.850 176.300 0.122 0.000 0.986 289 D CA 0.619 54.700 54.000 0.134 0.000 0.899 289 D CB -0.082 40.773 40.800 0.092 0.000 0.902 289 D HN 0.361 nan 8.370 nan 0.000 0.530 290 D N -0.943 119.502 120.400 0.076 0.000 2.327 290 D HA -0.013 4.620 4.640 -0.011 0.000 0.205 290 D C 0.064 176.417 176.300 0.090 0.000 0.989 290 D CA -0.216 53.808 54.000 0.040 0.000 0.873 290 D CB 0.079 40.854 40.800 -0.042 0.000 0.955 290 D HN -0.069 nan 8.370 nan 0.000 0.515 291 F N 1.467 121.461 119.950 0.074 0.000 2.613 291 F HA 0.038 4.557 4.527 -0.013 0.000 0.373 291 F C 1.096 176.952 175.800 0.094 0.000 1.085 291 F CA 0.768 58.816 58.000 0.079 0.000 1.309 291 F CB 0.395 39.515 39.000 0.199 0.000 0.986 291 F HN -0.250 nan 8.300 nan 0.000 0.592 292 K N 1.843 122.447 120.400 0.340 0.000 2.426 292 K HA 0.564 4.878 4.320 -0.011 0.000 0.251 292 K C 0.454 177.202 176.600 0.245 0.000 0.941 292 K CA -0.114 56.303 56.287 0.218 0.000 0.808 292 K CB 1.915 34.482 32.500 0.111 0.000 1.265 292 K HN 0.497 nan 8.250 nan 0.000 0.432 293 A N 2.460 125.401 122.820 0.201 0.000 1.927 293 A HA -0.217 4.096 4.320 -0.011 0.000 0.220 293 A C 1.033 178.740 177.584 0.206 0.000 1.185 293 A CA 2.115 54.269 52.037 0.196 0.000 0.639 293 A CB -0.423 18.621 19.000 0.073 0.000 0.820 293 A HN 0.770 nan 8.150 nan 0.000 0.451 294 E N 0.600 120.867 120.200 0.110 0.000 2.526 294 E HA -0.016 4.328 4.350 -0.011 0.000 0.198 294 E C 0.366 176.965 176.600 -0.000 0.000 1.091 294 E CA 0.775 57.213 56.400 0.063 0.000 0.880 294 E CB -0.134 29.588 29.700 0.037 0.000 0.873 294 E HN 0.569 nan 8.360 nan 0.000 0.527 295 D N -0.610 119.743 120.400 -0.079 0.000 2.360 295 D HA 0.077 4.710 4.640 -0.011 0.000 0.210 295 D C -0.377 175.521 176.300 -0.670 0.000 1.047 295 D CA 0.311 54.074 54.000 -0.395 0.000 0.854 295 D CB 0.256 40.752 40.800 -0.507 0.000 0.936 295 D HN 0.112 nan 8.370 nan 0.000 0.514 296 F N 0.163 120.123 119.950 0.015 0.000 2.577 296 F HA 0.479 4.998 4.527 -0.013 0.000 0.318 296 F C 0.105 175.900 175.800 -0.008 0.000 1.065 296 F CA -1.049 56.939 58.000 -0.021 0.000 0.929 296 F CB 1.791 40.787 39.000 -0.006 0.000 1.237 296 F HN -0.446 nan 8.300 nan 0.000 0.468 297 Q N 2.681 122.526 119.800 0.075 0.000 2.275 297 Q HA 0.345 4.678 4.340 -0.011 0.000 0.258 297 Q C -1.700 174.165 176.000 -0.225 0.000 0.960 297 Q CA -0.441 55.341 55.803 -0.035 0.000 0.801 297 Q CB 2.271 30.991 28.738 -0.030 0.000 1.302 297 Q HN 0.596 nan 8.270 nan 0.000 0.433 298 I N 3.946 124.256 120.570 -0.434 0.000 2.441 298 I HA 0.122 4.286 4.170 -0.011 0.000 0.287 298 I C 0.529 176.454 176.117 -0.320 0.000 1.049 298 I CA 0.288 61.216 61.300 -0.619 0.000 1.381 298 I CB 0.873 38.240 38.000 -1.055 0.000 1.409 298 I HN 0.582 nan 8.210 nan 0.000 0.523 299 E N 4.632 124.690 120.200 -0.236 0.000 2.185 299 E HA 0.618 4.961 4.350 -0.011 0.000 0.261 299 E C 0.352 176.915 176.600 -0.062 0.000 0.879 299 E CA -0.782 55.549 56.400 -0.116 0.000 0.756 299 E CB 1.614 31.265 29.700 -0.082 0.000 1.152 299 E HN 0.813 nan 8.360 nan 0.000 0.416 300 G N 2.590 111.382 108.800 -0.013 0.000 2.154 300 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.186 300 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.186 300 G C -0.735 174.237 174.900 0.119 0.000 1.000 300 G CA -0.252 44.871 45.100 0.037 0.000 0.664 300 G HN 0.546 nan 8.290 nan 0.000 0.513 301 Y N 2.336 122.595 120.300 -0.068 0.000 2.624 301 Y HA 0.474 5.018 4.550 -0.010 0.000 0.354 301 Y C 0.405 176.301 175.900 -0.007 0.000 1.051 301 Y CA -1.101 56.976 58.100 -0.038 0.000 1.377 301 Y CB -0.048 38.356 38.460 -0.094 0.000 1.168 301 Y HN 0.238 nan 8.280 nan 0.000 0.525 302 N N 9.004 127.702 118.700 -0.003 0.000 2.904 302 N HA 0.232 4.966 4.740 -0.011 0.000 0.257 302 N C -2.966 172.444 175.510 -0.166 0.000 1.363 302 N CA -1.646 51.320 53.050 -0.141 0.000 0.856 302 N CB 1.091 39.549 38.487 -0.048 0.000 1.166 302 N HN 0.330 nan 8.380 nan 0.000 0.499 303 P HA 0.112 nan 4.420 nan 0.000 0.277 303 P C -0.595 176.696 177.300 -0.014 0.000 1.271 303 P CA -0.027 62.977 63.100 -0.159 0.000 0.795 303 P CB 1.333 32.811 31.700 -0.371 0.000 1.101 304 H N 0.340 119.368 119.070 -0.071 0.000 2.551 304 H HA 0.103 4.652 4.556 -0.011 0.000 0.358 304 H C -1.061 174.241 175.328 -0.044 0.000 1.151 304 H CA -1.225 54.795 56.048 -0.046 0.000 1.374 304 H CB 0.368 30.119 29.762 -0.019 0.000 1.473 304 H HN 0.432 nan 8.280 nan 0.000 0.574 305 P HA -0.158 nan 4.420 nan 0.000 0.216 305 P C 0.326 177.650 177.300 0.040 0.000 1.057 305 P CA 1.131 64.246 63.100 0.025 0.000 0.932 305 P CB 0.037 31.745 31.700 0.013 0.000 0.567 306 T N -3.721 110.856 114.554 0.039 0.000 2.896 306 T HA 0.654 4.998 4.350 -0.011 0.000 0.297 306 T C -0.843 173.881 174.700 0.040 0.000 1.108 306 T CA -0.728 61.394 62.100 0.036 0.000 1.004 306 T CB 1.552 70.433 68.868 0.022 0.000 1.159 306 T HN 0.170 nan 8.240 nan 0.000 0.499 307 I N 1.505 122.099 120.570 0.039 0.000 2.534 307 I HA 0.888 5.052 4.170 -0.011 0.000 0.288 307 I C -0.727 175.414 176.117 0.039 0.000 1.077 307 I CA -0.094 61.230 61.300 0.039 0.000 1.051 307 I CB 1.812 39.837 38.000 0.042 0.000 1.234 307 I HN 1.050 nan 8.210 nan 0.000 0.425 308 K N 0.000 120.421 120.400 0.036 0.000 2.780 308 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 308 K CA 0.000 56.309 56.287 0.037 0.000 0.838 308 K CB 0.000 32.519 32.500 0.032 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543