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 1u3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAAGICRSDE DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RICKNPESNY CLKNDLGNPR GTLQDGTRRF TCSGKPIHHF VGVSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSVVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG QLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSINPMLLLT GRTWKGAIFG GFKSKESVPK LVADFMAKKF SLDALITNVL DATA SEQUENCE PFEKINEGFD LLRSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 T N 0.180 114.711 114.554 -0.038 0.000 3.040 2 T HA 0.531 4.881 4.350 0.000 0.000 0.250 2 T C 0.813 175.475 174.700 -0.063 0.000 1.058 2 T CA 0.548 62.608 62.100 -0.067 0.000 0.988 2 T CB -0.131 68.668 68.868 -0.115 0.000 0.993 2 T HN 1.076 nan 8.240 nan 0.000 0.519 3 A N 1.079 123.873 122.820 -0.043 0.000 2.567 3 A HA 0.495 4.815 4.320 0.000 0.000 0.240 3 A C 1.769 179.328 177.584 -0.041 0.000 1.053 3 A CA 0.393 52.406 52.037 -0.039 0.000 0.755 3 A CB -1.110 17.874 19.000 -0.027 0.000 0.978 3 A HN 1.427 nan 8.150 nan 0.000 0.507 4 G N 1.762 110.535 108.800 -0.045 0.000 2.179 4 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 4 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 4 G C 0.225 175.098 174.900 -0.044 0.000 0.977 4 G CA 0.964 46.039 45.100 -0.042 0.000 0.641 4 G HN 0.886 nan 8.290 nan 0.000 0.533 5 K N -0.164 120.203 120.400 -0.054 0.000 2.267 5 K HA 0.651 4.971 4.320 0.000 0.000 0.246 5 K C 0.377 176.935 176.600 -0.070 0.000 0.954 5 K CA -0.981 55.273 56.287 -0.054 0.000 0.824 5 K CB 2.678 35.146 32.500 -0.054 0.000 1.167 5 K HN 0.027 nan 8.250 nan 0.000 0.431 6 V N 3.253 123.133 119.914 -0.058 0.000 2.599 6 V HA 0.029 4.149 4.120 0.000 0.000 0.300 6 V C 0.347 176.388 176.094 -0.087 0.000 1.034 6 V CA 0.234 62.498 62.300 -0.061 0.000 1.115 6 V CB 0.012 31.815 31.823 -0.033 0.000 0.934 6 V HN 0.556 nan 8.190 nan 0.000 0.485 7 I N 5.400 125.896 120.570 -0.123 0.000 2.359 7 I HA 0.342 4.512 4.170 0.000 0.000 0.294 7 I C 0.266 176.331 176.117 -0.087 0.000 0.987 7 I CA -0.497 60.692 61.300 -0.185 0.000 1.225 7 I CB 1.215 38.960 38.000 -0.425 0.000 1.366 7 I HN 0.570 nan 8.210 nan 0.000 0.466 8 K N 6.229 126.598 120.400 -0.053 0.000 2.211 8 K HA 0.552 4.873 4.320 0.000 0.000 0.275 8 K C -0.645 175.986 176.600 0.052 0.000 1.024 8 K CA -0.481 55.817 56.287 0.018 0.000 0.887 8 K CB 1.294 33.810 32.500 0.026 0.000 1.084 8 K HN 0.778 nan 8.250 nan 0.000 0.463 9 C N -0.035 119.336 119.300 0.118 0.000 3.292 9 C HA 0.554 5.014 4.460 0.000 0.000 0.369 9 C C -1.562 173.544 174.990 0.192 0.000 1.664 9 C CA -1.294 57.834 59.018 0.184 0.000 1.204 9 C CB 1.218 29.142 27.740 0.307 0.000 1.978 9 C HN 0.518 nan 8.230 nan 0.000 0.435 10 K N 1.018 121.556 120.400 0.230 0.000 2.123 10 K HA 0.839 5.159 4.320 0.000 0.000 0.259 10 K C -0.202 176.582 176.600 0.307 0.000 0.960 10 K CA 0.185 56.629 56.287 0.263 0.000 0.872 10 K CB 1.709 34.404 32.500 0.325 0.000 1.079 10 K HN 1.218 nan 8.250 nan 0.000 0.440 11 A N 0.645 123.631 122.820 0.278 0.000 2.556 11 A HA 0.729 5.049 4.320 0.000 0.000 0.294 11 A C -1.280 176.454 177.584 0.250 0.000 1.091 11 A CA -0.761 51.446 52.037 0.285 0.000 0.704 11 A CB 1.619 20.629 19.000 0.016 0.000 1.300 11 A HN 0.607 nan 8.150 nan 0.000 0.406 12 A N 0.988 123.984 122.820 0.294 0.000 2.279 12 A HA 0.584 4.904 4.320 0.000 0.000 0.306 12 A C -0.365 177.187 177.584 -0.052 0.000 1.300 12 A CA -0.240 51.789 52.037 -0.012 0.000 0.925 12 A CB -0.241 18.595 19.000 -0.274 0.000 1.152 12 A HN 1.120 nan 8.150 nan 0.000 0.544 13 V N 3.554 123.373 119.914 -0.158 0.000 2.483 13 V HA 0.376 4.496 4.120 0.000 0.000 0.295 13 V C -0.277 175.575 176.094 -0.404 0.000 1.035 13 V CA -0.569 61.464 62.300 -0.445 0.000 0.896 13 V CB 1.531 32.745 31.823 -1.014 0.000 0.986 13 V HN 0.793 nan 8.190 nan 0.000 0.447 14 L N 3.907 124.920 121.223 -0.350 0.000 2.276 14 L HA 0.439 4.779 4.340 0.000 0.000 0.286 14 L C -0.102 176.592 176.870 -0.293 0.000 1.024 14 L CA 0.344 54.997 54.840 -0.312 0.000 0.826 14 L CB 0.928 42.840 42.059 -0.245 0.000 1.211 14 L HN 0.753 nan 8.230 nan 0.000 0.422 15 W N 2.467 123.729 121.300 -0.063 0.000 2.812 15 W HA 0.292 4.952 4.660 0.000 0.000 0.263 15 W C 0.493 176.983 176.519 -0.049 0.000 1.284 15 W CA -0.322 57.002 57.345 -0.035 0.000 1.430 15 W CB 0.630 30.072 29.460 -0.031 0.000 1.088 15 W HN 0.388 nan 8.180 nan 0.000 0.623 16 E N 0.006 120.278 120.200 0.121 0.000 2.372 16 E HA 0.215 4.565 4.350 0.000 0.000 0.279 16 E C -0.902 175.669 176.600 -0.049 0.000 0.946 16 E CA -0.743 55.682 56.400 0.042 0.000 0.769 16 E CB 2.356 32.085 29.700 0.048 0.000 1.230 16 E HN -0.244 nan 8.360 nan 0.000 0.442 17 L N 2.771 123.967 121.223 -0.045 0.000 2.514 17 L HA -0.007 4.333 4.340 0.000 0.000 0.280 17 L C 0.762 177.585 176.870 -0.079 0.000 1.223 17 L CA 0.651 55.449 54.840 -0.070 0.000 0.864 17 L CB -0.206 41.830 42.059 -0.038 0.000 1.118 17 L HN 0.701 nan 8.230 nan 0.000 0.494 18 K N -0.147 120.191 120.400 -0.104 0.000 3.209 18 K HA -0.172 4.148 4.320 0.000 0.000 0.289 18 K C -0.512 176.023 176.600 -0.109 0.000 1.191 18 K CA 0.828 57.060 56.287 -0.091 0.000 0.851 18 K CB -0.917 31.555 32.500 -0.046 0.000 1.242 18 K HN 0.448 nan 8.250 nan 0.000 0.480 19 K N -0.060 120.243 120.400 -0.161 0.000 2.350 19 K HA 0.484 4.804 4.320 0.000 0.000 0.241 19 K C -2.609 173.827 176.600 -0.273 0.000 0.994 19 K CA -2.224 53.972 56.287 -0.152 0.000 0.839 19 K CB 1.212 33.658 32.500 -0.090 0.000 1.244 19 K HN -0.253 nan 8.250 nan 0.000 0.443 20 P HA 0.174 nan 4.420 nan 0.000 0.272 20 P C -0.406 176.701 177.300 -0.322 0.000 1.223 20 P CA -0.149 62.795 63.100 -0.261 0.000 0.784 20 P CB 0.230 31.867 31.700 -0.106 0.000 0.923 21 F N -0.109 119.698 119.950 -0.239 0.000 2.496 21 F HA 0.191 4.718 4.527 0.000 0.000 0.344 21 F C 1.485 177.189 175.800 -0.160 0.000 1.155 21 F CA 0.652 58.501 58.000 -0.252 0.000 1.302 21 F CB 0.362 39.144 39.000 -0.363 0.000 1.159 21 F HN 0.132 nan 8.300 nan 0.000 0.595 22 S N 3.199 118.942 115.700 0.070 0.000 2.473 22 S HA 0.521 4.991 4.470 0.000 0.000 0.307 22 S C -0.703 173.917 174.600 0.033 0.000 1.094 22 S CA -0.911 57.346 58.200 0.095 0.000 1.070 22 S CB 0.304 63.685 63.200 0.301 0.000 1.019 22 S HN 0.359 nan 8.310 nan 0.000 0.480 23 I N 5.231 125.796 120.570 -0.008 0.000 2.347 23 I HA 0.343 4.513 4.170 0.000 0.000 0.294 23 I C 0.466 176.625 176.117 0.070 0.000 1.090 23 I CA 0.085 61.369 61.300 -0.027 0.000 1.314 23 I CB -0.032 37.902 38.000 -0.109 0.000 1.423 23 I HN 0.632 nan 8.210 nan 0.000 0.503 24 E N 5.523 125.787 120.200 0.107 0.000 2.244 24 E HA 0.365 4.715 4.350 0.000 0.000 0.266 24 E C -0.456 176.231 176.600 0.144 0.000 0.914 24 E CA -0.780 55.712 56.400 0.154 0.000 0.794 24 E CB 2.003 31.834 29.700 0.219 0.000 1.210 24 E HN 0.404 nan 8.360 nan 0.000 0.414 25 E N 1.324 121.608 120.200 0.140 0.000 2.257 25 E HA 0.229 4.579 4.350 0.000 0.000 0.278 25 E C -0.013 176.668 176.600 0.135 0.000 1.049 25 E CA -0.230 56.247 56.400 0.129 0.000 0.876 25 E CB 0.986 30.749 29.700 0.105 0.000 1.035 25 E HN 0.252 nan 8.360 nan 0.000 0.419 26 V N 0.276 120.273 119.914 0.139 0.000 3.046 26 V HA 0.535 4.655 4.120 0.000 0.000 0.316 26 V C -0.458 175.725 176.094 0.147 0.000 1.104 26 V CA -1.055 61.334 62.300 0.149 0.000 1.006 26 V CB 2.090 34.002 31.823 0.149 0.000 1.058 26 V HN 0.519 nan 8.190 nan 0.000 0.440 27 E N 0.876 121.165 120.200 0.149 0.000 2.158 27 E HA 0.655 5.005 4.350 0.000 0.000 0.271 27 E C -1.425 175.246 176.600 0.118 0.000 0.911 27 E CA -0.687 55.775 56.400 0.103 0.000 0.767 27 E CB 2.270 32.012 29.700 0.069 0.000 1.120 27 E HN 0.642 nan 8.360 nan 0.000 0.405 28 V N 2.801 122.749 119.914 0.057 0.000 2.357 28 V HA 0.442 4.562 4.120 0.000 0.000 0.284 28 V C 0.302 176.350 176.094 -0.078 0.000 1.018 28 V CA -0.828 61.458 62.300 -0.024 0.000 0.841 28 V CB 1.126 32.957 31.823 0.014 0.000 0.991 28 V HN 0.816 nan 8.190 nan 0.000 0.437 29 A N 8.407 131.168 122.820 -0.098 0.000 2.406 29 A HA 0.605 4.925 4.320 0.000 0.000 0.243 29 A C -2.066 175.467 177.584 -0.085 0.000 1.082 29 A CA -0.918 51.073 52.037 -0.075 0.000 0.786 29 A CB -0.178 18.784 19.000 -0.064 0.000 1.029 29 A HN 0.643 nan 8.150 nan 0.000 0.495 30 P HA 0.236 nan 4.420 nan 0.000 0.272 30 P C -2.668 174.595 177.300 -0.062 0.000 1.230 30 P CA -1.259 61.802 63.100 -0.066 0.000 0.788 30 P CB -0.369 31.297 31.700 -0.056 0.000 0.949 31 P HA 0.147 nan 4.420 nan 0.000 0.271 31 P C -0.048 177.219 177.300 -0.055 0.000 1.216 31 P CA 0.157 63.224 63.100 -0.054 0.000 0.776 31 P CB 0.851 32.524 31.700 -0.046 0.000 0.881 32 K N 1.223 121.592 120.400 -0.052 0.000 2.318 32 K HA 0.362 4.682 4.320 0.000 0.000 0.243 32 K C 1.727 178.282 176.600 -0.075 0.000 1.047 32 K CA -0.404 55.852 56.287 -0.052 0.000 0.937 32 K CB 0.039 32.517 32.500 -0.036 0.000 1.225 32 K HN 0.335 nan 8.250 nan 0.000 0.506 33 A N 0.530 123.288 122.820 -0.102 0.000 1.940 33 A HA -0.171 4.149 4.320 0.000 0.000 0.219 33 A C 0.900 178.236 177.584 -0.413 0.000 1.176 33 A CA 1.642 53.535 52.037 -0.239 0.000 0.631 33 A CB -0.647 18.195 19.000 -0.262 0.000 0.814 33 A HN 0.670 nan 8.150 nan 0.000 0.446 34 H N -0.456 118.595 119.070 -0.032 0.000 2.481 34 H HA 0.404 4.960 4.556 0.000 0.000 0.273 34 H C -0.583 174.721 175.328 -0.039 0.000 1.145 34 H CA -0.259 55.769 56.048 -0.034 0.000 0.964 34 H CB 0.242 29.984 29.762 -0.034 0.000 1.722 34 H HN 0.567 nan 8.280 nan 0.000 0.573 35 E N 0.175 120.382 120.200 0.011 0.000 2.359 35 E HA 0.603 4.953 4.350 0.000 0.000 0.266 35 E C -0.915 175.674 176.600 -0.019 0.000 0.920 35 E CA -1.205 55.190 56.400 -0.007 0.000 0.788 35 E CB 3.201 32.884 29.700 -0.029 0.000 1.279 35 E HN -0.079 nan 8.360 nan 0.000 0.438 36 V N 1.421 121.325 119.914 -0.017 0.000 2.623 36 V HA 0.389 4.509 4.120 0.000 0.000 0.304 36 V C -0.657 175.433 176.094 -0.008 0.000 1.054 36 V CA -0.775 61.518 62.300 -0.013 0.000 0.882 36 V CB 1.804 33.622 31.823 -0.009 0.000 1.002 36 V HN 0.537 nan 8.190 nan 0.000 0.424 37 R N 4.516 125.017 120.500 0.001 0.000 2.294 37 R HA 0.758 5.098 4.340 0.000 0.000 0.319 37 R C -1.267 175.068 176.300 0.057 0.000 0.984 37 R CA -0.384 55.733 56.100 0.028 0.000 0.861 37 R CB 1.002 31.316 30.300 0.023 0.000 1.104 37 R HN 0.725 nan 8.270 nan 0.000 0.451 38 I N 3.597 124.200 120.570 0.056 0.000 2.474 38 I HA 0.294 4.464 4.170 0.000 0.000 0.294 38 I C -0.326 175.736 176.117 -0.091 0.000 1.005 38 I CA -0.931 60.363 61.300 -0.009 0.000 1.113 38 I CB 2.089 40.056 38.000 -0.056 0.000 1.289 38 I HN 0.489 nan 8.210 nan 0.000 0.436 39 K N 6.079 126.348 120.400 -0.218 0.000 2.262 39 K HA 0.392 4.712 4.320 0.000 0.000 0.282 39 K C -0.547 175.744 176.600 -0.515 0.000 1.066 39 K CA -0.686 55.232 56.287 -0.615 0.000 0.901 39 K CB 0.889 33.080 32.500 -0.515 0.000 1.089 39 K HN 0.450 nan 8.250 nan 0.000 0.476 40 M N 4.168 123.336 119.600 -0.720 0.000 2.238 40 M HA 0.032 4.512 4.480 0.000 0.000 0.347 40 M C 0.150 176.079 176.300 -0.619 0.000 1.173 40 M CA 0.298 55.129 55.300 -0.782 0.000 1.147 40 M CB 1.516 33.212 32.600 -1.506 0.000 1.547 40 M HN 0.566 nan 8.290 nan 0.000 0.455 41 V N 2.134 121.867 119.914 -0.301 0.000 3.013 41 V HA 0.534 4.654 4.120 0.000 0.000 0.238 41 V C 0.074 176.293 176.094 0.208 0.000 1.161 41 V CA 0.702 62.982 62.300 -0.034 0.000 1.170 41 V CB 0.446 32.245 31.823 -0.041 0.000 0.917 41 V HN 0.880 nan 8.190 nan 0.000 0.478 42 A N -0.164 122.759 122.820 0.172 0.000 2.488 42 A HA 0.898 5.218 4.320 0.000 0.000 0.298 42 A C -0.927 176.812 177.584 0.258 0.000 1.044 42 A CA 0.144 52.322 52.037 0.235 0.000 0.693 42 A CB 1.678 20.738 19.000 0.101 0.000 1.272 42 A HN 0.640 nan 8.150 nan 0.000 0.402 43 A N 1.219 124.247 122.820 0.346 0.000 2.398 43 A HA 0.829 5.149 4.320 0.000 0.000 0.301 43 A C 0.201 177.931 177.584 0.243 0.000 1.041 43 A CA 0.033 52.262 52.037 0.320 0.000 0.711 43 A CB 1.275 20.621 19.000 0.578 0.000 1.240 43 A HN 2.007 nan 8.150 nan 0.000 0.420 44 G N 0.512 109.403 108.800 0.152 0.000 2.476 44 G HA2 0.549 4.509 3.960 0.000 0.000 0.286 44 G HA3 0.549 4.509 3.960 0.000 0.000 0.286 44 G C -0.447 174.536 174.900 0.139 0.000 1.177 44 G CA -0.560 44.596 45.100 0.093 0.000 0.870 44 G HN 0.688 nan 8.290 nan 0.000 0.528 45 I N 0.878 121.469 120.570 0.035 0.000 2.307 45 I HA 0.211 4.381 4.170 0.000 0.000 0.289 45 I C 0.163 176.220 176.117 -0.099 0.000 1.021 45 I CA -0.457 60.807 61.300 -0.061 0.000 1.224 45 I CB 1.161 38.935 38.000 -0.377 0.000 1.376 45 I HN 0.365 nan 8.210 nan 0.000 0.470 46 C N 6.225 125.516 119.300 -0.015 0.000 2.366 46 C HA 0.375 4.835 4.460 0.000 0.000 0.345 46 C C 1.972 176.975 174.990 0.021 0.000 1.209 46 C CA -0.613 58.426 59.018 0.035 0.000 2.050 46 C CB 1.316 29.139 27.740 0.139 0.000 2.359 46 C HN 0.961 nan 8.230 nan 0.000 0.527 47 R N 2.339 122.818 120.500 -0.036 0.000 2.159 47 R HA -0.068 4.272 4.340 0.000 0.000 0.237 47 R C 2.056 178.195 176.300 -0.270 0.000 1.131 47 R CA 2.379 58.375 56.100 -0.172 0.000 0.982 47 R CB -0.577 29.601 30.300 -0.202 0.000 0.868 47 R HN 0.826 nan 8.270 nan 0.000 0.453 48 S N 0.580 116.258 115.700 -0.037 0.000 2.382 48 S HA -0.105 4.365 4.470 0.000 0.000 0.228 48 S C 1.134 175.870 174.600 0.228 0.000 1.027 48 S CA 1.378 59.632 58.200 0.090 0.000 0.991 48 S CB -0.238 62.991 63.200 0.048 0.000 0.823 48 S HN 0.461 nan 8.310 nan 0.000 0.469 49 D N 0.905 121.516 120.400 0.351 0.000 2.117 49 D HA -0.107 4.533 4.640 0.000 0.000 0.198 49 D C 2.039 178.588 176.300 0.415 0.000 0.982 49 D CA 1.049 55.300 54.000 0.418 0.000 0.828 49 D CB -0.265 40.963 40.800 0.714 0.000 0.967 49 D HN 0.348 nan 8.370 nan 0.000 0.464 50 E N 0.664 121.114 120.200 0.417 0.000 2.204 50 E HA -0.183 4.167 4.350 0.000 0.000 0.194 50 E C 1.809 178.535 176.600 0.210 0.000 0.989 50 E CA 1.084 57.709 56.400 0.376 0.000 0.824 50 E CB -0.194 29.657 29.700 0.252 0.000 0.756 50 E HN 0.295 nan 8.360 nan 0.000 0.477 51 H N -0.598 118.572 119.070 0.166 0.000 2.422 51 H HA -0.055 4.501 4.556 0.000 0.000 0.298 51 H C 2.032 177.398 175.328 0.063 0.000 1.098 51 H CA 1.456 57.565 56.048 0.102 0.000 1.315 51 H CB -0.280 29.541 29.762 0.097 0.000 1.382 51 H HN 0.121 nan 8.280 nan 0.000 0.523 52 V N 0.120 120.131 119.914 0.162 0.000 2.379 52 V HA -0.162 3.958 4.120 0.000 0.000 0.245 52 V C 2.694 178.782 176.094 -0.009 0.000 1.044 52 V CA 1.082 63.398 62.300 0.028 0.000 1.036 52 V CB -0.558 31.175 31.823 -0.150 0.000 0.664 52 V HN 0.185 nan 8.190 nan 0.000 0.453 53 V N 1.141 121.045 119.914 -0.016 0.000 2.332 53 V HA -0.218 3.902 4.120 0.000 0.000 0.248 53 V C 2.562 178.629 176.094 -0.046 0.000 1.055 53 V CA 2.319 64.552 62.300 -0.111 0.000 1.038 53 V CB -0.866 30.844 31.823 -0.189 0.000 0.651 53 V HN 0.750 nan 8.190 nan 0.000 0.450 54 S N -0.197 115.523 115.700 0.032 0.000 2.562 54 S HA 0.215 4.686 4.470 0.000 0.000 0.221 54 S C 1.692 176.312 174.600 0.033 0.000 0.975 54 S CA 0.812 59.038 58.200 0.043 0.000 0.918 54 S CB 0.332 63.592 63.200 0.100 0.000 0.772 54 S HN 1.227 nan 8.310 nan 0.000 0.531 55 G N 1.725 110.541 108.800 0.027 0.000 2.159 55 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 55 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 55 G C 0.794 175.705 174.900 0.019 0.000 0.977 55 G CA 0.333 45.444 45.100 0.017 0.000 0.652 55 G HN 0.501 nan 8.290 nan 0.000 0.531 56 N N -0.677 118.043 118.700 0.034 0.000 2.270 56 N HA 0.062 4.802 4.740 0.000 0.000 0.181 56 N C 0.726 176.209 175.510 -0.045 0.000 1.016 56 N CA 1.051 54.085 53.050 -0.027 0.000 0.870 56 N CB 0.088 38.531 38.487 -0.074 0.000 0.979 56 N HN 0.585 nan 8.380 nan 0.000 0.431 57 L N 1.231 122.474 121.223 0.034 0.000 2.343 57 L HA 0.393 4.733 4.340 0.000 0.000 0.278 57 L C -0.890 176.021 176.870 0.069 0.000 0.996 57 L CA -0.659 54.218 54.840 0.062 0.000 0.831 57 L CB 1.736 43.887 42.059 0.154 0.000 1.232 57 L HN -0.316 nan 8.230 nan 0.000 0.413 58 V N 4.487 124.432 119.914 0.052 0.000 2.530 58 V HA 0.602 4.722 4.120 0.000 0.000 0.282 58 V C 0.398 176.531 176.094 0.064 0.000 1.048 58 V CA -0.012 62.312 62.300 0.040 0.000 0.997 58 V CB 1.168 33.005 31.823 0.023 0.000 0.987 58 V HN 0.907 nan 8.190 nan 0.000 0.477 59 T N 5.735 120.314 114.554 0.042 0.000 2.932 59 T HA 0.485 4.835 4.350 0.000 0.000 0.318 59 T C -2.925 171.749 174.700 -0.044 0.000 1.265 59 T CA -1.105 61.025 62.100 0.051 0.000 1.036 59 T CB 2.096 71.067 68.868 0.173 0.000 1.209 59 T HN 0.448 nan 8.240 nan 0.000 0.484 60 P HA 0.359 nan 4.420 nan 0.000 0.267 60 P C -1.104 176.014 177.300 -0.304 0.000 1.205 60 P CA -0.404 62.482 63.100 -0.357 0.000 0.765 60 P CB 0.312 31.518 31.700 -0.823 0.000 0.828 61 L N 5.794 126.953 121.223 -0.107 0.000 2.334 61 L HA 0.595 4.935 4.340 0.000 0.000 0.270 61 L C -1.982 175.041 176.870 0.255 0.000 1.018 61 L CA -1.982 52.897 54.840 0.065 0.000 0.811 61 L CB 0.576 42.666 42.059 0.050 0.000 1.271 61 L HN 0.334 nan 8.230 nan 0.000 0.443 62 P HA 0.333 nan 4.420 nan 0.000 0.276 62 P C -1.279 176.102 177.300 0.135 0.000 1.244 62 P CA -0.264 62.946 63.100 0.183 0.000 0.801 62 P CB 1.882 33.731 31.700 0.249 0.000 1.006 63 V N 2.229 122.111 119.914 -0.054 0.000 3.087 63 V HA 0.435 4.555 4.120 0.000 0.000 0.306 63 V C -1.013 174.992 176.094 -0.147 0.000 1.187 63 V CA -1.040 61.245 62.300 -0.025 0.000 0.999 63 V CB 2.220 34.050 31.823 0.012 0.000 1.049 63 V HN 0.340 nan 8.190 nan 0.000 0.431 64 I N 6.351 126.820 120.570 -0.167 0.000 2.312 64 I HA 0.374 4.544 4.170 0.000 0.000 0.290 64 I C 0.195 176.295 176.117 -0.027 0.000 1.008 64 I CA -0.110 61.084 61.300 -0.178 0.000 1.226 64 I CB 1.237 38.952 38.000 -0.476 0.000 1.371 64 I HN 0.473 nan 8.210 nan 0.000 0.468 65 L N 5.023 126.259 121.223 0.022 0.000 2.855 65 L HA 0.762 5.102 4.340 0.000 0.000 0.204 65 L C 0.594 177.281 176.870 -0.305 0.000 1.206 65 L CA -0.670 54.119 54.840 -0.086 0.000 0.942 65 L CB 0.420 42.438 42.059 -0.070 0.000 1.832 65 L HN 0.771 nan 8.230 nan 0.000 0.522 66 G N 0.041 108.454 108.800 -0.646 0.000 3.209 66 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 66 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 66 G C -0.429 174.331 174.900 -0.233 0.000 1.065 66 G CA -0.055 44.235 45.100 -1.351 0.000 0.812 66 G HN 1.073 nan 8.290 nan 0.000 0.573 67 H N 0.173 119.111 119.070 -0.220 0.000 3.726 67 H HA 0.315 4.871 4.556 0.000 0.000 0.262 67 H C 0.104 175.449 175.328 0.027 0.000 1.181 67 H CA 0.447 56.454 56.048 -0.068 0.000 1.143 67 H CB 0.760 30.426 29.762 -0.159 0.000 1.627 67 H HN 0.623 nan 8.280 nan 0.000 0.750 68 E N 1.555 121.534 120.200 -0.367 0.000 2.149 68 E HA 0.641 4.991 4.350 0.000 0.000 0.255 68 E C -1.253 175.324 176.600 -0.038 0.000 0.888 68 E CA -0.623 55.688 56.400 -0.148 0.000 0.742 68 E CB 1.021 30.592 29.700 -0.215 0.000 1.164 68 E HN 0.494 nan 8.360 nan 0.000 0.422 69 A N 2.621 125.447 122.820 0.010 0.000 2.586 69 A HA 0.875 5.195 4.320 0.000 0.000 0.290 69 A C -1.694 175.887 177.584 -0.005 0.000 1.086 69 A CA -0.184 51.861 52.037 0.014 0.000 0.665 69 A CB 1.463 20.459 19.000 -0.008 0.000 1.279 69 A HN 0.630 nan 8.150 nan 0.000 0.423 70 A N -0.755 122.051 122.820 -0.023 0.000 2.572 70 A HA 1.002 5.322 4.320 0.000 0.000 0.295 70 A C -0.064 177.469 177.584 -0.085 0.000 1.072 70 A CA 0.071 52.081 52.037 -0.046 0.000 0.691 70 A CB 1.483 20.459 19.000 -0.040 0.000 1.291 70 A HN 2.615 nan 8.150 nan 0.000 0.404 71 G N -0.561 108.183 108.800 -0.094 0.000 2.634 71 G HA2 0.595 4.555 3.960 0.000 0.000 0.309 71 G HA3 0.595 4.555 3.960 0.000 0.000 0.309 71 G C -1.774 173.067 174.900 -0.098 0.000 1.299 71 G CA -0.506 44.514 45.100 -0.135 0.000 0.798 71 G HN 0.794 nan 8.290 nan 0.000 0.490 72 I N 0.535 121.039 120.570 -0.109 0.000 2.498 72 I HA 0.345 4.515 4.170 0.000 0.000 0.290 72 I C -0.046 176.040 176.117 -0.051 0.000 1.032 72 I CA -1.036 60.224 61.300 -0.067 0.000 1.073 72 I CB 2.324 40.290 38.000 -0.058 0.000 1.251 72 I HN 0.176 nan 8.210 nan 0.000 0.426 73 V N 5.991 125.889 119.914 -0.027 0.000 2.529 73 V HA -0.030 4.090 4.120 0.000 0.000 0.292 73 V C 1.316 177.419 176.094 0.016 0.000 1.028 73 V CA 0.332 62.627 62.300 -0.008 0.000 1.074 73 V CB 0.819 32.638 31.823 -0.007 0.000 0.958 73 V HN 0.862 nan 8.190 nan 0.000 0.481 74 E N 3.434 123.664 120.200 0.049 0.000 2.102 74 E HA 0.000 4.350 4.350 0.000 0.000 0.190 74 E C 0.681 177.303 176.600 0.036 0.000 0.971 74 E CA 1.114 57.562 56.400 0.080 0.000 0.821 74 E CB 0.713 30.529 29.700 0.194 0.000 0.777 74 E HN 0.847 nan 8.360 nan 0.000 0.460 75 S N -0.636 115.076 115.700 0.021 0.000 2.567 75 S HA 0.504 4.974 4.470 0.000 0.000 0.270 75 S C -0.687 173.907 174.600 -0.011 0.000 1.152 75 S CA -0.440 57.759 58.200 -0.002 0.000 0.835 75 S CB 1.529 64.721 63.200 -0.014 0.000 1.115 75 S HN 0.188 nan 8.310 nan 0.000 0.459 76 V N -0.515 119.386 119.914 -0.022 0.000 2.914 76 V HA 0.999 5.119 4.120 0.000 0.000 0.314 76 V C 0.638 176.703 176.094 -0.048 0.000 1.084 76 V CA -0.176 62.106 62.300 -0.030 0.000 0.963 76 V CB 1.064 32.872 31.823 -0.026 0.000 1.025 76 V HN 1.495 nan 8.190 nan 0.000 0.432 77 G N 2.102 110.863 108.800 -0.065 0.000 2.664 77 G HA2 0.301 4.262 3.960 0.000 0.000 0.242 77 G HA3 0.301 4.262 3.960 0.000 0.000 0.242 77 G C 0.731 175.557 174.900 -0.123 0.000 1.225 77 G CA 0.433 45.473 45.100 -0.100 0.000 0.849 77 G HN 1.157 nan 8.290 nan 0.000 0.581 78 E N 0.713 120.831 120.200 -0.137 0.000 2.268 78 E HA -0.068 4.282 4.350 0.000 0.000 0.195 78 E C 1.876 178.387 176.600 -0.148 0.000 0.995 78 E CA 1.145 57.473 56.400 -0.119 0.000 0.836 78 E CB -0.440 29.204 29.700 -0.094 0.000 0.763 78 E HN 0.491 nan 8.360 nan 0.000 0.491 79 G N 1.329 109.955 108.800 -0.289 0.000 2.985 79 G HA2 0.140 4.100 3.960 0.000 0.000 0.209 79 G HA3 0.140 4.100 3.960 0.000 0.000 0.209 79 G C 0.547 175.376 174.900 -0.117 0.000 1.165 79 G CA -0.189 44.717 45.100 -0.324 0.000 0.776 79 G HN 0.092 nan 8.290 nan 0.000 0.541 80 V N 1.635 121.494 119.914 -0.093 0.000 2.572 80 V HA 0.280 4.400 4.120 0.000 0.000 0.291 80 V C 1.455 177.558 176.094 0.016 0.000 1.039 80 V CA 1.184 63.490 62.300 0.010 0.000 1.055 80 V CB 1.228 33.044 31.823 -0.011 0.000 0.969 80 V HN 0.404 nan 8.190 nan 0.000 0.482 81 T N -1.620 112.956 114.554 0.037 0.000 2.986 81 T HA -0.005 4.345 4.350 0.000 0.000 0.264 81 T C 1.171 175.880 174.700 0.015 0.000 0.964 81 T CA 0.504 62.618 62.100 0.022 0.000 0.895 81 T CB 0.247 69.133 68.868 0.030 0.000 1.163 81 T HN 0.712 nan 8.240 nan 0.000 0.517 82 T N 0.403 114.965 114.554 0.015 0.000 3.001 82 T HA 0.492 4.842 4.350 0.000 0.000 0.251 82 T C 0.482 175.183 174.700 0.003 0.000 1.040 82 T CA 0.368 62.473 62.100 0.008 0.000 0.985 82 T CB -0.025 68.847 68.868 0.007 0.000 1.011 82 T HN 0.631 nan 8.240 nan 0.000 0.509 83 V N -2.309 117.606 119.914 0.001 0.000 3.159 83 V HA 0.811 4.931 4.120 0.000 0.000 0.308 83 V C -1.681 174.410 176.094 -0.005 0.000 1.190 83 V CA -1.420 60.879 62.300 -0.003 0.000 1.037 83 V CB 2.425 34.244 31.823 -0.006 0.000 1.060 83 V HN 0.157 nan 8.190 nan 0.000 0.437 84 K N 1.328 121.724 120.400 -0.006 0.000 2.482 84 K HA 0.635 4.955 4.320 0.000 0.000 0.257 84 K C -3.054 173.543 176.600 -0.006 0.000 0.969 84 K CA -2.092 54.191 56.287 -0.006 0.000 0.842 84 K CB 2.530 35.026 32.500 -0.006 0.000 1.359 84 K HN 0.488 nan 8.250 nan 0.000 0.441 85 P HA -0.091 nan 4.420 nan 0.000 0.261 85 P C 0.555 177.855 177.300 -0.001 0.000 1.173 85 P CA 1.270 64.370 63.100 -0.001 0.000 0.760 85 P CB 0.315 32.015 31.700 0.000 0.000 0.783 86 G N 2.089 110.889 108.800 -0.001 0.000 2.241 86 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 86 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 86 G C 0.012 174.907 174.900 -0.008 0.000 0.998 86 G CA -0.277 44.821 45.100 -0.003 0.000 0.621 86 G HN 0.502 nan 8.290 nan 0.000 0.519 87 D N 1.599 121.994 120.400 -0.009 0.000 2.414 87 D HA 0.382 5.022 4.640 0.000 0.000 0.242 87 D C 0.840 177.129 176.300 -0.018 0.000 1.129 87 D CA 0.345 54.338 54.000 -0.012 0.000 0.885 87 D CB 0.673 41.467 40.800 -0.010 0.000 1.198 87 D HN 0.375 nan 8.370 nan 0.000 0.437 88 K N 0.529 120.917 120.400 -0.019 0.000 2.270 88 K HA 0.438 4.758 4.320 0.000 0.000 0.276 88 K C -0.208 176.376 176.600 -0.026 0.000 1.023 88 K CA -0.580 55.691 56.287 -0.027 0.000 0.955 88 K CB 1.100 33.586 32.500 -0.024 0.000 0.975 88 K HN 0.277 nan 8.250 nan 0.000 0.471 89 V N -0.468 119.425 119.914 -0.034 0.000 3.178 89 V HA 0.559 4.679 4.120 0.000 0.000 0.302 89 V C -0.902 175.171 176.094 -0.034 0.000 1.262 89 V CA -1.126 61.156 62.300 -0.031 0.000 1.030 89 V CB 1.704 33.509 31.823 -0.031 0.000 1.074 89 V HN 0.631 nan 8.190 nan 0.000 0.438 90 I N 2.977 123.532 120.570 -0.025 0.000 2.418 90 I HA 0.534 4.704 4.170 0.000 0.000 0.287 90 I C -2.578 173.523 176.117 -0.026 0.000 1.008 90 I CA -2.135 59.154 61.300 -0.018 0.000 1.104 90 I CB 2.865 40.866 38.000 0.002 0.000 1.264 90 I HN 0.494 nan 8.210 nan 0.000 0.438 91 P HA 0.230 nan 4.420 nan 0.000 0.275 91 P C -1.025 176.239 177.300 -0.059 0.000 1.228 91 P CA -0.166 62.916 63.100 -0.031 0.000 0.786 91 P CB 0.570 32.266 31.700 -0.008 0.000 0.927 92 L N 3.762 124.917 121.223 -0.113 0.000 2.295 92 L HA 0.380 4.720 4.340 0.000 0.000 0.281 92 L C 1.305 178.015 176.870 -0.266 0.000 1.018 92 L CA -0.594 54.079 54.840 -0.279 0.000 0.841 92 L CB 0.432 42.325 42.059 -0.276 0.000 1.218 92 L HN 0.425 nan 8.230 nan 0.000 0.424 93 F N -0.108 119.673 119.950 -0.282 0.000 2.502 93 F HA 0.095 4.622 4.527 0.000 0.000 0.298 93 F C 0.750 176.400 175.800 -0.250 0.000 1.111 93 F CA -0.102 57.754 58.000 -0.241 0.000 1.445 93 F CB -0.236 38.633 39.000 -0.219 0.000 1.081 93 F HN 0.250 nan 8.300 nan 0.000 0.558 94 T N 4.401 118.468 114.554 -0.813 0.000 2.770 94 T HA 0.350 4.700 4.350 0.000 0.000 0.297 94 T C -2.464 172.025 174.700 -0.353 0.000 0.997 94 T CA -1.516 60.298 62.100 -0.478 0.000 0.949 94 T CB 1.540 70.087 68.868 -0.536 0.000 0.941 94 T HN -0.093 nan 8.240 nan 0.000 0.457 95 P HA 0.225 nan 4.420 nan 0.000 0.275 95 P C -0.739 176.484 177.300 -0.130 0.000 1.266 95 P CA -0.615 62.385 63.100 -0.167 0.000 0.793 95 P CB 0.699 32.318 31.700 -0.134 0.000 1.074 96 Q N 0.040 119.785 119.800 -0.093 0.000 2.771 96 Q HA 0.237 4.577 4.340 0.000 0.000 0.247 96 Q C 0.755 176.722 176.000 -0.055 0.000 0.986 96 Q CA -0.456 55.313 55.803 -0.057 0.000 0.713 96 Q CB -0.042 28.679 28.738 -0.027 0.000 1.241 96 Q HN 0.611 nan 8.270 nan 0.000 0.488 97 C N 0.891 120.153 119.300 -0.064 0.000 2.432 97 C HA 0.282 4.742 4.460 0.000 0.000 0.280 97 C C 1.671 176.629 174.990 -0.052 0.000 1.353 97 C CA 0.929 59.907 59.018 -0.065 0.000 1.766 97 C CB -1.066 26.630 27.740 -0.074 0.000 1.924 97 C HN 1.046 nan 8.230 nan 0.000 0.509 98 G N 0.449 109.226 108.800 -0.039 0.000 2.179 98 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 98 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 98 G C 0.818 175.701 174.900 -0.027 0.000 0.977 98 G CA 0.816 45.900 45.100 -0.027 0.000 0.641 98 G HN 0.644 nan 8.290 nan 0.000 0.533 99 K N -0.832 119.547 120.400 -0.035 0.000 2.462 99 K HA 0.264 4.585 4.320 0.000 0.000 0.201 99 K C 1.813 178.396 176.600 -0.029 0.000 1.268 99 K CA 0.479 56.746 56.287 -0.033 0.000 0.933 99 K CB 0.390 32.864 32.500 -0.044 0.000 1.162 99 K HN 0.697 nan 8.250 nan 0.000 0.527 100 C N 0.700 119.981 119.300 -0.032 0.000 2.563 100 C HA 0.314 4.774 4.460 0.000 0.000 0.358 100 C C 1.911 176.891 174.990 -0.017 0.000 1.336 100 C CA -0.771 58.230 59.018 -0.028 0.000 2.454 100 C CB 1.086 28.803 27.740 -0.039 0.000 2.448 100 C HN 0.518 nan 8.230 nan 0.000 0.670 101 R N 0.137 120.630 120.500 -0.012 0.000 2.103 101 R HA -0.133 4.207 4.340 0.000 0.000 0.242 101 R C 1.807 178.109 176.300 0.003 0.000 1.142 101 R CA 2.067 58.166 56.100 -0.003 0.000 0.960 101 R CB -0.186 30.114 30.300 0.000 0.000 0.858 101 R HN 0.837 nan 8.270 nan 0.000 0.439 102 I N 0.359 120.931 120.570 0.004 0.000 2.333 102 I HA -0.213 3.957 4.170 0.000 0.000 0.246 102 I C 2.482 178.607 176.117 0.014 0.000 1.106 102 I CA 0.705 62.016 61.300 0.018 0.000 1.411 102 I CB -1.401 36.618 38.000 0.031 0.000 1.082 102 I HN 0.308 nan 8.210 nan 0.000 0.420 103 C N 1.091 120.391 119.300 0.000 0.000 2.422 103 C HA -0.097 4.364 4.460 0.000 0.000 0.279 103 C C 2.555 177.549 174.990 0.006 0.000 1.305 103 C CA 0.577 59.596 59.018 0.002 0.000 1.757 103 C CB -0.688 27.044 27.740 -0.013 0.000 1.962 103 C HN 0.399 nan 8.230 nan 0.000 0.499 104 K N 0.753 121.155 120.400 0.003 0.000 2.365 104 K HA 0.069 4.389 4.320 0.000 0.000 0.197 104 K C 0.554 177.160 176.600 0.010 0.000 1.042 104 K CA 0.204 56.494 56.287 0.005 0.000 0.987 104 K CB -0.502 31.998 32.500 0.000 0.000 0.779 104 K HN 0.434 nan 8.250 nan 0.000 0.484 105 N N 2.316 121.023 118.700 0.012 0.000 2.442 105 N HA 0.034 4.774 4.740 0.000 0.000 0.265 105 N C -2.085 173.436 175.510 0.018 0.000 1.138 105 N CA -1.627 51.431 53.050 0.014 0.000 0.956 105 N CB 1.492 39.988 38.487 0.016 0.000 1.067 105 N HN -0.162 nan 8.380 nan 0.000 0.474 106 P HA -0.046 nan 4.420 nan 0.000 0.222 106 P C 0.299 177.611 177.300 0.019 0.000 1.147 106 P CA 1.066 64.179 63.100 0.020 0.000 0.790 106 P CB 0.467 32.177 31.700 0.017 0.000 0.780 107 E N -0.779 119.429 120.200 0.014 0.000 2.474 107 E HA 0.100 4.450 4.350 0.000 0.000 0.195 107 E C 0.597 177.202 176.600 0.008 0.000 1.039 107 E CA 0.305 56.708 56.400 0.005 0.000 0.881 107 E CB 0.133 29.834 29.700 0.001 0.000 0.970 107 E HN 0.314 nan 8.360 nan 0.000 0.486 108 S N 0.846 116.560 115.700 0.023 0.000 2.634 108 S HA 0.523 4.993 4.470 0.000 0.000 0.296 108 S C 0.339 174.975 174.600 0.059 0.000 1.104 108 S CA -0.789 57.434 58.200 0.038 0.000 0.920 108 S CB 1.637 64.863 63.200 0.043 0.000 1.111 108 S HN 0.055 nan 8.310 nan 0.000 0.493 109 N N -0.575 118.179 118.700 0.091 0.000 2.036 109 N HA -0.019 4.721 4.740 0.000 0.000 0.228 109 N C -0.777 174.818 175.510 0.141 0.000 1.368 109 N CA -0.159 52.957 53.050 0.110 0.000 0.846 109 N CB -0.273 38.296 38.487 0.137 0.000 1.145 109 N HN 0.645 nan 8.380 nan 0.000 0.502 110 Y N 2.959 123.266 120.300 0.011 0.000 2.570 110 Y HA 0.330 4.880 4.550 0.000 0.000 0.336 110 Y C 0.483 176.377 175.900 -0.010 0.000 1.284 110 Y CA -1.339 56.763 58.100 0.003 0.000 1.761 110 Y CB -0.768 37.697 38.460 0.007 0.000 1.724 110 Y HN 0.262 nan 8.280 nan 0.000 0.455 111 C N 5.481 124.697 119.300 -0.141 0.000 2.597 111 C HA -0.012 4.448 4.460 0.000 0.000 0.412 111 C C 1.885 176.724 174.990 -0.252 0.000 1.348 111 C CA -0.246 58.680 59.018 -0.154 0.000 1.769 111 C CB -0.658 27.005 27.740 -0.128 0.000 2.641 111 C HN 0.986 nan 8.230 nan 0.000 0.612 112 L N 3.941 125.066 121.223 -0.163 0.000 2.456 112 L HA -0.038 4.302 4.340 0.000 0.000 0.224 112 L C 2.062 178.832 176.870 -0.167 0.000 1.148 112 L CA 0.985 55.726 54.840 -0.165 0.000 0.825 112 L CB -0.494 41.512 42.059 -0.088 0.000 0.937 112 L HN 0.705 nan 8.230 nan 0.000 0.450 113 K N 0.698 121.001 120.400 -0.161 0.000 2.444 113 K HA 0.047 4.367 4.320 0.000 0.000 0.193 113 K C 0.259 176.763 176.600 -0.160 0.000 1.024 113 K CA -0.087 56.119 56.287 -0.135 0.000 1.077 113 K CB -0.743 31.690 32.500 -0.111 0.000 0.833 113 K HN 0.502 nan 8.250 nan 0.000 0.517 114 N N 0.694 119.250 118.700 -0.240 0.000 2.416 114 N HA -0.079 4.661 4.740 0.000 0.000 0.246 114 N C -0.242 175.175 175.510 -0.156 0.000 1.260 114 N CA -0.014 52.889 53.050 -0.246 0.000 0.897 114 N CB 0.565 38.779 38.487 -0.455 0.000 1.110 114 N HN -0.205 nan 8.380 nan 0.000 0.439 115 D N 0.806 121.144 120.400 -0.104 0.000 2.892 115 D HA 0.216 4.856 4.640 0.000 0.000 0.291 115 D C -0.066 176.215 176.300 -0.031 0.000 1.341 115 D CA -0.242 53.727 54.000 -0.053 0.000 0.844 115 D CB -0.009 40.770 40.800 -0.034 0.000 1.093 115 D HN 0.431 nan 8.370 nan 0.000 0.480 116 L N -0.235 120.988 121.223 0.000 0.000 2.296 116 L HA 0.413 4.753 4.340 0.000 0.000 0.193 116 L C 1.717 178.654 176.870 0.113 0.000 1.123 116 L CA 0.710 55.594 54.840 0.073 0.000 0.805 116 L CB -1.124 41.066 42.059 0.218 0.000 1.004 116 L HN 0.153 nan 8.230 nan 0.000 0.478 117 G N 0.001 108.915 108.800 0.189 0.000 2.406 117 G HA2 0.191 4.151 3.960 0.000 0.000 0.251 117 G HA3 0.191 4.151 3.960 0.000 0.000 0.251 117 G C 0.182 175.131 174.900 0.081 0.000 1.271 117 G CA -0.095 45.090 45.100 0.142 0.000 0.859 117 G HN 0.451 nan 8.290 nan 0.000 0.540 118 N N 0.299 119.034 118.700 0.059 0.000 2.688 118 N HA -0.118 4.622 4.740 0.000 0.000 0.258 118 N C -1.954 173.579 175.510 0.039 0.000 1.016 118 N CA 0.534 53.610 53.050 0.043 0.000 0.747 118 N CB -0.473 38.036 38.487 0.036 0.000 0.895 118 N HN 0.460 nan 8.380 nan 0.000 0.543 119 P HA 0.062 nan 4.420 nan 0.000 0.268 119 P C 0.366 177.693 177.300 0.045 0.000 1.204 119 P CA 0.141 63.270 63.100 0.049 0.000 0.768 119 P CB 0.645 32.390 31.700 0.075 0.000 0.842 120 R N 1.836 122.370 120.500 0.057 0.000 2.237 120 R HA 0.186 4.526 4.340 0.000 0.000 0.195 120 R C 1.268 177.659 176.300 0.152 0.000 0.956 120 R CA 0.506 56.656 56.100 0.082 0.000 1.029 120 R CB -0.203 30.142 30.300 0.075 0.000 0.972 120 R HN 0.781 nan 8.270 nan 0.000 0.493 121 G N 2.227 111.129 108.800 0.170 0.000 2.246 121 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 121 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 121 G C 0.117 175.234 174.900 0.362 0.000 1.055 121 G CA 0.722 46.005 45.100 0.305 0.000 0.851 121 G HN 0.462 nan 8.290 nan 0.000 0.500 122 T N -3.019 111.639 114.554 0.173 0.000 2.831 122 T HA 0.802 5.152 4.350 0.000 0.000 0.287 122 T C 0.580 175.178 174.700 -0.170 0.000 1.070 122 T CA -1.049 61.073 62.100 0.038 0.000 1.010 122 T CB 2.135 71.026 68.868 0.039 0.000 1.264 122 T HN 0.375 nan 8.240 nan 0.000 0.532 123 L N 0.439 121.473 121.223 -0.316 0.000 2.567 123 L HA 0.355 4.695 4.340 0.000 0.000 0.238 123 L C 2.072 178.863 176.870 -0.132 0.000 1.168 123 L CA -0.787 53.893 54.840 -0.267 0.000 0.817 123 L CB 0.274 42.149 42.059 -0.306 0.000 1.409 123 L HN 0.832 nan 8.230 nan 0.000 0.502 124 Q N 0.040 119.777 119.800 -0.104 0.000 2.364 124 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 124 Q C 0.761 176.728 176.000 -0.056 0.000 0.970 124 Q CA 1.079 56.838 55.803 -0.074 0.000 0.888 124 Q CB -0.006 28.689 28.738 -0.071 0.000 0.951 124 Q HN 0.609 nan 8.270 nan 0.000 0.469 125 D N -1.377 118.990 120.400 -0.054 0.000 2.328 125 D HA 0.027 4.667 4.640 0.000 0.000 0.226 125 D C 1.021 177.305 176.300 -0.027 0.000 1.066 125 D CA 0.743 54.722 54.000 -0.035 0.000 0.861 125 D CB 0.045 40.828 40.800 -0.027 0.000 0.912 125 D HN 0.220 nan 8.370 nan 0.000 0.521 126 G N -0.138 108.643 108.800 -0.031 0.000 2.157 126 G HA2 -0.245 3.716 3.960 0.000 0.000 0.248 126 G HA3 -0.245 3.716 3.960 0.000 0.000 0.248 126 G C 0.422 175.324 174.900 0.003 0.000 0.979 126 G CA 0.651 45.747 45.100 -0.007 0.000 0.650 126 G HN 0.847 nan 8.290 nan 0.000 0.529 127 T N -2.708 111.836 114.554 -0.017 0.000 2.883 127 T HA 0.838 5.188 4.350 0.000 0.000 0.284 127 T C -0.109 174.586 174.700 -0.009 0.000 1.041 127 T CA -0.801 61.298 62.100 -0.001 0.000 1.007 127 T CB 2.361 71.227 68.868 -0.004 0.000 1.220 127 T HN 0.436 nan 8.240 nan 0.000 0.552 128 R N -0.476 120.057 120.500 0.055 0.000 2.803 128 R HA 0.582 4.922 4.340 0.000 0.000 0.276 128 R C 0.519 176.919 176.300 0.167 0.000 0.978 128 R CA -1.118 55.097 56.100 0.193 0.000 0.939 128 R CB 1.571 32.010 30.300 0.231 0.000 1.179 128 R HN 0.451 nan 8.270 nan 0.000 0.472 129 R N 0.788 121.451 120.500 0.271 0.000 2.437 129 R HA 0.216 4.556 4.340 0.000 0.000 0.257 129 R C -0.415 175.749 176.300 -0.227 0.000 0.927 129 R CA 0.208 56.262 56.100 -0.077 0.000 1.078 129 R CB 0.448 30.625 30.300 -0.205 0.000 1.161 129 R HN 0.320 nan 8.270 nan 0.000 0.529 130 F N 1.182 121.147 119.950 0.025 0.000 2.421 130 F HA 0.356 4.883 4.527 0.000 0.000 0.337 130 F C 0.866 176.664 175.800 -0.003 0.000 1.105 130 F CA -0.567 57.410 58.000 -0.038 0.000 1.049 130 F CB 1.716 40.627 39.000 -0.150 0.000 1.139 130 F HN -0.182 nan 8.300 nan 0.000 0.479 131 T N -0.871 113.820 114.554 0.229 0.000 2.896 131 T HA 0.589 4.939 4.350 0.000 0.000 0.297 131 T C -1.382 173.416 174.700 0.164 0.000 1.108 131 T CA -0.935 61.261 62.100 0.160 0.000 1.004 131 T CB 1.544 70.477 68.868 0.108 0.000 1.159 131 T HN 0.769 nan 8.240 nan 0.000 0.499 132 C N 1.797 121.199 119.300 0.169 0.000 2.397 132 C HA 0.675 5.135 4.460 0.000 0.000 0.325 132 C C 0.777 175.860 174.990 0.155 0.000 1.201 132 C CA 0.062 59.194 59.018 0.191 0.000 1.377 132 C CB -0.172 27.757 27.740 0.316 0.000 2.038 132 C HN 1.237 nan 8.230 nan 0.000 0.457 133 S N 3.635 119.404 115.700 0.116 0.000 3.549 133 S HA -0.160 4.310 4.470 0.000 0.000 0.366 133 S C 1.254 175.894 174.600 0.066 0.000 1.012 133 S CA 1.837 60.083 58.200 0.077 0.000 1.141 133 S CB -1.486 61.749 63.200 0.059 0.000 0.910 133 S HN 2.573 nan 8.310 nan 0.000 0.471 134 G N -0.411 108.432 108.800 0.073 0.000 2.212 134 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 134 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 134 G C -0.060 174.879 174.900 0.064 0.000 0.978 134 G CA 0.799 45.935 45.100 0.060 0.000 0.632 134 G HN 0.595 nan 8.290 nan 0.000 0.537 135 K N 1.483 121.932 120.400 0.083 0.000 2.130 135 K HA 0.439 4.759 4.320 0.000 0.000 0.268 135 K C -2.451 174.212 176.600 0.105 0.000 0.983 135 K CA -1.785 54.553 56.287 0.085 0.000 0.893 135 K CB 2.318 34.871 32.500 0.090 0.000 1.066 135 K HN 0.123 nan 8.250 nan 0.000 0.450 136 P HA 0.224 nan 4.420 nan 0.000 0.275 136 P C -0.468 176.857 177.300 0.042 0.000 1.228 136 P CA -0.238 62.896 63.100 0.056 0.000 0.786 136 P CB 0.763 32.465 31.700 0.004 0.000 0.927 137 I N 2.017 122.617 120.570 0.050 0.000 2.646 137 I HA 0.311 4.481 4.170 0.000 0.000 0.299 137 I C 0.692 176.808 176.117 -0.003 0.000 1.036 137 I CA -1.003 60.300 61.300 0.005 0.000 1.074 137 I CB 1.065 39.039 38.000 -0.042 0.000 1.258 137 I HN 0.418 nan 8.210 nan 0.000 0.430 138 H N 3.539 122.674 119.070 0.109 0.000 2.629 138 H HA 0.284 4.840 4.556 0.000 0.000 0.357 138 H C 0.115 175.559 175.328 0.194 0.000 1.121 138 H CA 0.093 56.255 56.048 0.191 0.000 1.406 138 H CB 0.626 30.485 29.762 0.161 0.000 1.456 138 H HN 0.371 nan 8.280 nan 0.000 0.579 139 H N 1.355 120.654 119.070 0.380 0.000 2.544 139 H HA 0.122 4.678 4.556 0.000 0.000 0.365 139 H C -0.689 174.854 175.328 0.358 0.000 1.268 139 H CA -0.150 56.120 56.048 0.369 0.000 1.400 139 H CB 1.187 31.134 29.762 0.308 0.000 1.538 139 H HN 0.469 nan 8.280 nan 0.000 0.597 140 F N 1.103 121.200 119.950 0.245 0.000 2.477 140 F HA 0.168 4.696 4.527 0.000 0.000 0.335 140 F C 0.555 176.427 175.800 0.121 0.000 1.130 140 F CA -0.807 57.275 58.000 0.135 0.000 0.948 140 F CB 0.671 39.713 39.000 0.070 0.000 1.154 140 F HN 0.417 nan 8.300 nan 0.000 0.439 141 V N 3.254 122.956 119.914 -0.355 0.000 4.766 141 V HA -0.225 3.895 4.120 0.000 0.000 0.260 141 V C 0.805 176.835 176.094 -0.107 0.000 0.542 141 V CA 1.239 63.325 62.300 -0.357 0.000 0.766 141 V CB -2.398 29.026 31.823 -0.664 0.000 0.697 141 V HN 2.147 nan 8.190 nan 0.000 1.171 142 G N -1.779 107.022 108.800 0.003 0.000 2.212 142 G HA2 -0.186 3.774 3.960 0.000 0.000 0.266 142 G HA3 -0.186 3.774 3.960 0.000 0.000 0.266 142 G C 1.059 176.016 174.900 0.095 0.000 0.978 142 G CA 1.239 46.350 45.100 0.018 0.000 0.632 142 G HN 2.295 nan 8.290 nan 0.000 0.537 143 V N -4.512 115.490 119.914 0.146 0.000 3.350 143 V HA 0.573 4.693 4.120 0.000 0.000 0.246 143 V C 1.363 177.589 176.094 0.219 0.000 1.363 143 V CA 1.175 63.569 62.300 0.157 0.000 1.162 143 V CB 0.011 31.886 31.823 0.087 0.000 0.947 143 V HN 1.312 nan 8.190 nan 0.000 0.454 144 S N 2.442 118.290 115.700 0.247 0.000 3.356 144 S HA -0.171 4.299 4.470 0.000 0.000 0.376 144 S C 1.082 175.735 174.600 0.088 0.000 0.924 144 S CA 1.194 59.513 58.200 0.199 0.000 1.316 144 S CB -1.525 61.833 63.200 0.263 0.000 0.922 144 S HN 1.252 nan 8.310 nan 0.000 0.553 145 T N -2.445 112.089 114.554 -0.033 0.000 3.129 145 T HA 0.227 4.577 4.350 0.000 0.000 0.251 145 T C 0.425 175.160 174.700 0.058 0.000 1.117 145 T CA -0.030 62.038 62.100 -0.054 0.000 1.034 145 T CB -0.320 68.498 68.868 -0.083 0.000 0.968 145 T HN 0.553 nan 8.240 nan 0.000 0.526 146 F N 2.616 122.623 119.950 0.094 0.000 2.733 146 F HA 0.502 5.029 4.527 0.000 0.000 0.344 146 F C 0.870 176.728 175.800 0.097 0.000 1.179 146 F CA -0.826 57.282 58.000 0.180 0.000 1.316 146 F CB -0.010 39.049 39.000 0.099 0.000 1.577 146 F HN 0.193 nan 8.300 nan 0.000 0.591 147 S N 0.005 115.743 115.700 0.062 0.000 2.537 147 S HA 0.191 4.661 4.470 0.000 0.000 0.271 147 S C 0.346 174.767 174.600 -0.299 0.000 1.148 147 S CA -0.646 57.527 58.200 -0.046 0.000 0.868 147 S CB 1.828 65.042 63.200 0.024 0.000 1.115 147 S HN 0.461 nan 8.310 nan 0.000 0.461 148 Q N 0.970 120.647 119.800 -0.204 0.000 2.224 148 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 148 Q C -0.724 174.953 176.000 -0.539 0.000 0.970 148 Q CA 1.284 56.864 55.803 -0.372 0.000 0.865 148 Q CB 0.074 28.797 28.738 -0.024 0.000 0.922 148 Q HN 0.662 nan 8.270 nan 0.000 0.445 149 Y N -1.515 118.724 120.300 -0.102 0.000 2.457 149 Y HA 0.409 4.959 4.550 0.000 0.000 0.343 149 Y C -0.125 175.817 175.900 0.070 0.000 0.994 149 Y CA -0.791 57.281 58.100 -0.048 0.000 1.031 149 Y CB 2.441 40.895 38.460 -0.010 0.000 1.246 149 Y HN -0.316 nan 8.280 nan 0.000 0.449 150 T N 1.556 116.211 114.554 0.169 0.000 2.887 150 T HA 0.793 5.143 4.350 0.000 0.000 0.292 150 T C -1.790 172.942 174.700 0.054 0.000 1.087 150 T CA -0.552 61.660 62.100 0.188 0.000 1.009 150 T CB 1.252 70.267 68.868 0.245 0.000 1.203 150 T HN 0.340 nan 8.240 nan 0.000 0.518 151 V N 3.190 123.090 119.914 -0.023 0.000 2.540 151 V HA 0.789 4.910 4.120 0.000 0.000 0.302 151 V C -0.150 175.955 176.094 0.019 0.000 1.035 151 V CA -0.603 61.680 62.300 -0.028 0.000 0.873 151 V CB 1.357 33.124 31.823 -0.093 0.000 0.992 151 V HN 0.874 nan 8.190 nan 0.000 0.428 152 V N 0.240 120.154 119.914 -0.001 0.000 3.078 152 V HA 0.657 4.777 4.120 0.000 0.000 0.311 152 V C -0.546 175.531 176.094 -0.028 0.000 1.138 152 V CA -0.932 61.364 62.300 -0.007 0.000 1.007 152 V CB 2.208 34.034 31.823 0.006 0.000 1.045 152 V HN 0.742 nan 8.190 nan 0.000 0.432 153 D N 1.959 122.334 120.400 -0.041 0.000 2.443 153 D HA 0.037 4.677 4.640 0.000 0.000 0.239 153 D C 0.954 177.242 176.300 -0.020 0.000 1.136 153 D CA 0.700 54.681 54.000 -0.032 0.000 0.879 153 D CB 1.921 42.691 40.800 -0.049 0.000 1.195 153 D HN 0.954 nan 8.370 nan 0.000 0.443 154 E N 2.272 122.475 120.200 0.004 0.000 2.097 154 E HA -0.279 4.072 4.350 0.000 0.000 0.196 154 E C 1.294 177.884 176.600 -0.016 0.000 1.000 154 E CA 1.392 57.796 56.400 0.008 0.000 0.804 154 E CB 0.074 29.803 29.700 0.050 0.000 0.740 154 E HN 0.460 nan 8.360 nan 0.000 0.454 155 N N 0.261 118.943 118.700 -0.031 0.000 2.609 155 N HA -0.089 4.651 4.740 0.000 0.000 0.190 155 N C 0.478 175.949 175.510 -0.064 0.000 1.157 155 N CA 1.090 54.111 53.050 -0.048 0.000 0.918 155 N CB 0.145 38.595 38.487 -0.061 0.000 0.978 155 N HN 0.146 nan 8.380 nan 0.000 0.448 156 A N -0.464 122.318 122.820 -0.063 0.000 2.701 156 A HA 0.536 4.856 4.320 0.000 0.000 0.297 156 A C -0.396 177.148 177.584 -0.065 0.000 1.197 156 A CA -0.498 51.491 52.037 -0.080 0.000 0.963 156 A CB 0.179 19.131 19.000 -0.079 0.000 1.175 156 A HN 0.144 nan 8.150 nan 0.000 0.531 157 V N -0.146 119.738 119.914 -0.050 0.000 2.851 157 V HA 0.760 4.880 4.120 0.000 0.000 0.307 157 V C -0.917 175.158 176.094 -0.032 0.000 1.129 157 V CA -0.131 62.145 62.300 -0.039 0.000 0.932 157 V CB 1.815 33.621 31.823 -0.027 0.000 1.024 157 V HN 0.762 nan 8.190 nan 0.000 0.426 158 A N 5.707 128.510 122.820 -0.028 0.000 2.330 158 A HA 0.720 5.040 4.320 0.000 0.000 0.327 158 A C -0.440 177.137 177.584 -0.013 0.000 1.155 158 A CA -0.735 51.292 52.037 -0.016 0.000 0.803 158 A CB 1.224 20.219 19.000 -0.008 0.000 1.208 158 A HN 0.862 nan 8.150 nan 0.000 0.477 159 K N 2.529 122.924 120.400 -0.009 0.000 2.322 159 K HA 0.495 4.815 4.320 0.000 0.000 0.283 159 K C -0.437 176.160 176.600 -0.006 0.000 1.042 159 K CA -0.142 56.141 56.287 -0.008 0.000 0.958 159 K CB 0.240 32.737 32.500 -0.005 0.000 0.984 159 K HN 0.705 nan 8.250 nan 0.000 0.473 160 I N -0.694 119.871 120.570 -0.009 0.000 3.170 160 I HA 0.363 4.533 4.170 0.000 0.000 0.312 160 I C -0.239 175.875 176.117 -0.005 0.000 1.085 160 I CA -1.179 60.117 61.300 -0.007 0.000 0.999 160 I CB 1.347 39.339 38.000 -0.014 0.000 1.233 160 I HN 0.462 nan 8.210 nan 0.000 0.467 161 D N 2.124 122.523 120.400 -0.000 0.000 2.581 161 D HA 0.009 4.649 4.640 0.000 0.000 0.238 161 D C 1.129 177.429 176.300 -0.001 0.000 1.145 161 D CA 0.769 54.771 54.000 0.003 0.000 0.866 161 D CB 1.572 42.379 40.800 0.012 0.000 1.151 161 D HN 0.740 nan 8.370 nan 0.000 0.500 162 A N 4.110 126.929 122.820 -0.002 0.000 2.070 162 A HA -0.064 4.256 4.320 0.000 0.000 0.220 162 A C 1.988 179.571 177.584 -0.001 0.000 1.159 162 A CA 1.680 53.714 52.037 -0.004 0.000 0.656 162 A CB -0.209 18.789 19.000 -0.004 0.000 0.800 162 A HN 0.633 nan 8.150 nan 0.000 0.453 163 A N 0.208 123.030 122.820 0.003 0.000 2.208 163 A HA 0.305 4.625 4.320 0.000 0.000 0.209 163 A C 1.368 178.964 177.584 0.019 0.000 1.161 163 A CA 0.683 52.724 52.037 0.007 0.000 0.782 163 A CB -0.670 18.332 19.000 0.003 0.000 0.816 163 A HN 0.717 nan 8.150 nan 0.000 0.477 164 S N 1.211 116.924 115.700 0.021 0.000 2.565 164 S HA 0.445 4.915 4.470 0.000 0.000 0.276 164 S C -2.630 171.981 174.600 0.019 0.000 1.326 164 S CA -1.407 56.816 58.200 0.039 0.000 1.045 164 S CB 0.750 63.959 63.200 0.015 0.000 0.918 164 S HN 0.260 nan 8.310 nan 0.000 0.505 165 P HA 0.224 nan 4.420 nan 0.000 0.279 165 P C 0.541 177.816 177.300 -0.041 0.000 1.318 165 P CA -0.462 62.649 63.100 0.019 0.000 0.819 165 P CB 0.631 32.374 31.700 0.072 0.000 0.927 166 L N 2.807 124.011 121.223 -0.032 0.000 2.201 166 L HA -0.142 4.198 4.340 0.000 0.000 0.212 166 L C 2.439 179.289 176.870 -0.034 0.000 1.105 166 L CA 1.316 56.130 54.840 -0.043 0.000 0.775 166 L CB -0.667 41.376 42.059 -0.027 0.000 0.913 166 L HN 0.398 nan 8.230 nan 0.000 0.440 167 E N 1.018 121.210 120.200 -0.013 0.000 2.409 167 E HA -0.196 4.154 4.350 0.000 0.000 0.198 167 E C 1.406 177.993 176.600 -0.021 0.000 1.024 167 E CA 1.037 57.438 56.400 0.002 0.000 0.861 167 E CB 0.100 29.810 29.700 0.016 0.000 0.788 167 E HN 0.508 nan 8.360 nan 0.000 0.521 168 K N 0.392 120.751 120.400 -0.069 0.000 2.286 168 K HA 0.060 4.380 4.320 0.000 0.000 0.203 168 K C 2.186 178.634 176.600 -0.254 0.000 1.078 168 K CA 0.859 57.072 56.287 -0.124 0.000 0.957 168 K CB 0.348 32.793 32.500 -0.091 0.000 1.018 168 K HN 0.091 nan 8.250 nan 0.000 0.484 169 V N 0.539 120.242 119.914 -0.351 0.000 3.380 169 V HA -0.148 3.972 4.120 0.000 0.000 0.268 169 V C 2.338 178.334 176.094 -0.163 0.000 1.168 169 V CA 0.973 63.033 62.300 -0.399 0.000 1.156 169 V CB -1.551 30.010 31.823 -0.438 0.000 0.785 169 V HN 0.452 nan 8.190 nan 0.000 0.487 170 C N 0.171 119.417 119.300 -0.090 0.000 2.403 170 C HA -0.159 4.301 4.460 0.000 0.000 0.279 170 C C 2.436 177.442 174.990 0.027 0.000 1.269 170 C CA 0.894 59.903 59.018 -0.015 0.000 1.774 170 C CB -1.959 25.788 27.740 0.011 0.000 1.993 170 C HN 0.584 nan 8.230 nan 0.000 0.496 171 L N 0.600 121.831 121.223 0.014 0.000 2.191 171 L HA -0.062 4.278 4.340 0.000 0.000 0.212 171 L C 2.679 179.658 176.870 0.182 0.000 1.103 171 L CA 1.428 56.322 54.840 0.091 0.000 0.769 171 L CB -0.619 41.488 42.059 0.081 0.000 0.908 171 L HN 0.361 nan 8.230 nan 0.000 0.438 172 I N 0.121 120.769 120.570 0.130 0.000 2.916 172 I HA -0.136 4.035 4.170 0.000 0.000 0.267 172 I C 2.328 178.629 176.117 0.307 0.000 1.263 172 I CA 0.902 62.331 61.300 0.214 0.000 1.471 172 I CB -0.479 37.585 38.000 0.105 0.000 1.089 172 I HN 0.230 nan 8.210 nan 0.000 0.468 173 G N -0.937 108.017 108.800 0.257 0.000 2.744 173 G HA2 -0.110 3.850 3.960 0.000 0.000 0.211 173 G HA3 -0.110 3.850 3.960 0.000 0.000 0.211 173 G C 1.095 176.306 174.900 0.517 0.000 1.143 173 G CA 0.776 46.050 45.100 0.290 0.000 0.788 173 G HN 0.499 nan 8.290 nan 0.000 0.534 174 C N -2.531 117.099 119.300 0.550 0.000 3.273 174 C HA 0.420 4.880 4.460 0.000 0.000 0.294 174 C C 2.848 178.129 174.990 0.484 0.000 2.302 174 C CA 1.512 60.964 59.018 0.723 0.000 1.481 174 C CB -0.466 27.597 27.740 0.537 0.000 1.652 174 C HN 0.326 nan 8.230 nan 0.000 0.650 175 G N 0.390 109.375 108.800 0.309 0.000 2.446 175 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 175 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 175 G C 1.367 176.378 174.900 0.185 0.000 1.168 175 G CA 1.479 46.714 45.100 0.226 0.000 0.771 175 G HN 0.649 nan 8.290 nan 0.000 0.551 176 F N 1.949 121.946 119.950 0.079 0.000 2.084 176 F HA -0.045 4.482 4.527 0.000 0.000 0.296 176 F C 2.940 178.737 175.800 -0.006 0.000 1.111 176 F CA 1.875 59.878 58.000 0.005 0.000 1.224 176 F CB -0.110 38.852 39.000 -0.063 0.000 0.991 176 F HN 0.154 nan 8.300 nan 0.000 0.471 177 S N -0.173 115.425 115.700 -0.169 0.000 2.382 177 S HA -0.197 4.274 4.470 0.000 0.000 0.228 177 S C 1.890 176.357 174.600 -0.222 0.000 1.027 177 S CA 1.759 59.764 58.200 -0.326 0.000 0.991 177 S CB -0.777 62.114 63.200 -0.513 0.000 0.823 177 S HN 0.484 nan 8.310 nan 0.000 0.469 178 T N 1.638 116.134 114.554 -0.097 0.000 2.708 178 T HA -0.048 4.302 4.350 0.000 0.000 0.266 178 T C 2.098 176.759 174.700 -0.066 0.000 1.037 178 T CA 1.429 63.532 62.100 0.005 0.000 1.146 178 T CB -0.861 68.143 68.868 0.226 0.000 0.865 178 T HN 0.558 nan 8.240 nan 0.000 0.435 179 G N -0.435 108.308 108.800 -0.096 0.000 2.404 179 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 179 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 179 G C 1.382 176.125 174.900 -0.261 0.000 1.174 179 G CA 0.607 45.617 45.100 -0.151 0.000 0.780 179 G HN 0.527 nan 8.290 nan 0.000 0.537 180 Y N 1.678 121.663 120.300 -0.526 0.000 2.128 180 Y HA -0.074 4.476 4.550 0.000 0.000 0.284 180 Y C 2.864 178.556 175.900 -0.347 0.000 1.154 180 Y CA 1.881 59.650 58.100 -0.552 0.000 1.149 180 Y CB -0.371 37.455 38.460 -1.057 0.000 0.976 180 Y HN 0.154 nan 8.280 nan 0.000 0.505 181 G N -1.350 107.339 108.800 -0.186 0.000 2.422 181 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 181 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 181 G C 1.800 176.453 174.900 -0.412 0.000 1.146 181 G CA 1.013 45.810 45.100 -0.504 0.000 0.769 181 G HN 0.435 nan 8.290 nan 0.000 0.547 182 S N 0.945 116.490 115.700 -0.258 0.000 2.400 182 S HA -0.050 4.420 4.470 0.000 0.000 0.232 182 S C 2.705 177.296 174.600 -0.015 0.000 1.025 182 S CA 1.250 59.392 58.200 -0.097 0.000 0.993 182 S CB -0.266 62.941 63.200 0.012 0.000 0.808 182 S HN 0.606 nan 8.310 nan 0.000 0.478 183 A N 1.169 123.818 122.820 -0.285 0.000 1.855 183 A HA 0.013 4.333 4.320 0.000 0.000 0.213 183 A C 2.428 179.829 177.584 -0.305 0.000 1.195 183 A CA 1.539 53.386 52.037 -0.317 0.000 0.610 183 A CB -0.836 17.825 19.000 -0.565 0.000 0.837 183 A HN 0.524 nan 8.150 nan 0.000 0.444 184 V N -2.346 117.312 119.914 -0.427 0.000 2.649 184 V HA 0.070 4.190 4.120 0.000 0.000 0.248 184 V C 1.970 177.902 176.094 -0.270 0.000 1.054 184 V CA 2.239 64.316 62.300 -0.370 0.000 1.073 184 V CB -0.412 31.135 31.823 -0.459 0.000 0.699 184 V HN 0.531 nan 8.190 nan 0.000 0.463 185 K N -0.223 119.992 120.400 -0.309 0.000 2.306 185 K HA 0.184 4.504 4.320 0.000 0.000 0.200 185 K C 1.884 178.368 176.600 -0.193 0.000 1.083 185 K CA 1.058 57.179 56.287 -0.276 0.000 0.959 185 K CB 0.727 32.952 32.500 -0.459 0.000 0.994 185 K HN 0.342 nan 8.250 nan 0.000 0.492 186 V N 1.327 121.137 119.914 -0.173 0.000 2.300 186 V HA -0.045 4.075 4.120 0.000 0.000 0.241 186 V C 2.385 178.467 176.094 -0.020 0.000 1.034 186 V CA 1.900 64.151 62.300 -0.081 0.000 1.021 186 V CB -0.334 31.461 31.823 -0.046 0.000 0.662 186 V HN 0.423 nan 8.190 nan 0.000 0.458 187 A N -1.140 121.692 122.820 0.021 0.000 1.930 187 A HA -0.126 4.194 4.320 0.000 0.000 0.217 187 A C 1.296 178.846 177.584 -0.057 0.000 1.175 187 A CA 1.189 53.248 52.037 0.037 0.000 0.627 187 A CB -0.384 18.654 19.000 0.065 0.000 0.815 187 A HN 0.590 nan 8.150 nan 0.000 0.443 188 K N -0.944 119.361 120.400 -0.157 0.000 3.393 188 K HA -0.107 4.213 4.320 0.000 0.000 0.272 188 K C -0.493 175.873 176.600 -0.390 0.000 1.004 188 K CA 0.296 56.469 56.287 -0.191 0.000 0.764 188 K CB -2.013 30.447 32.500 -0.068 0.000 1.373 188 K HN 0.258 nan 8.250 nan 0.000 0.458 189 V N 1.583 121.102 119.914 -0.659 0.000 2.720 189 V HA -0.069 4.051 4.120 0.000 0.000 0.307 189 V C 1.270 177.115 176.094 -0.414 0.000 1.071 189 V CA 0.987 62.675 62.300 -1.019 0.000 1.199 189 V CB 0.772 32.228 31.823 -0.613 0.000 0.900 189 V HN 0.516 nan 8.190 nan 0.000 0.494 190 T N 4.422 118.857 114.554 -0.199 0.000 2.929 190 T HA 0.537 4.887 4.350 0.000 0.000 0.284 190 T C -2.731 171.988 174.700 0.033 0.000 1.014 190 T CA -2.409 59.699 62.100 0.014 0.000 1.051 190 T CB 1.639 70.599 68.868 0.153 0.000 1.028 190 T HN 0.428 nan 8.240 nan 0.000 0.485 191 P HA 0.274 nan 4.420 nan 0.000 0.265 191 P C 1.150 178.477 177.300 0.045 0.000 1.193 191 P CA 1.059 64.174 63.100 0.024 0.000 0.765 191 P CB 0.157 31.868 31.700 0.017 0.000 0.823 192 G N 1.703 110.529 108.800 0.043 0.000 2.179 192 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 192 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 192 G C 0.402 175.342 174.900 0.066 0.000 0.977 192 G CA 0.344 45.471 45.100 0.045 0.000 0.641 192 G HN 0.778 nan 8.290 nan 0.000 0.533 193 S N -0.142 115.624 115.700 0.110 0.000 2.645 193 S HA 0.698 5.168 4.470 0.000 0.000 0.266 193 S C 0.332 175.022 174.600 0.150 0.000 1.258 193 S CA 0.558 58.859 58.200 0.168 0.000 0.990 193 S CB 1.611 65.037 63.200 0.377 0.000 0.967 193 S HN 1.498 nan 8.310 nan 0.000 0.556 194 T N -1.385 113.255 114.554 0.143 0.000 2.824 194 T HA 0.653 5.003 4.350 0.000 0.000 0.280 194 T C -0.332 174.486 174.700 0.196 0.000 0.995 194 T CA -0.811 61.364 62.100 0.124 0.000 1.009 194 T CB 0.057 68.964 68.868 0.065 0.000 0.955 194 T HN 0.740 nan 8.240 nan 0.000 0.452 195 C N 2.179 121.594 119.300 0.191 0.000 2.634 195 C HA 0.953 5.413 4.460 0.000 0.000 0.313 195 C C 0.363 175.466 174.990 0.189 0.000 1.198 195 C CA -0.793 58.389 59.018 0.274 0.000 1.605 195 C CB 0.987 28.924 27.740 0.329 0.000 2.196 195 C HN 1.222 nan 8.230 nan 0.000 0.486 196 A N 1.711 124.671 122.820 0.234 0.000 2.343 196 A HA 0.820 5.140 4.320 0.000 0.000 0.316 196 A C -1.138 176.617 177.584 0.284 0.000 1.104 196 A CA -0.307 51.815 52.037 0.141 0.000 0.768 196 A CB 0.906 19.960 19.000 0.091 0.000 1.213 196 A HN 0.752 nan 8.150 nan 0.000 0.456 197 V N 2.630 122.627 119.914 0.139 0.000 2.378 197 V HA 0.370 4.490 4.120 0.000 0.000 0.288 197 V C -1.059 175.101 176.094 0.109 0.000 1.016 197 V CA -0.193 62.242 62.300 0.224 0.000 0.840 197 V CB 0.789 32.670 31.823 0.098 0.000 0.994 197 V HN 0.736 nan 8.190 nan 0.000 0.431 198 F N 3.348 123.392 119.950 0.157 0.000 2.371 198 F HA 0.692 5.219 4.527 0.000 0.000 0.363 198 F C 0.942 176.819 175.800 0.128 0.000 1.122 198 F CA 0.235 58.312 58.000 0.128 0.000 1.129 198 F CB 1.446 40.517 39.000 0.118 0.000 1.173 198 F HN 0.769 nan 8.300 nan 0.000 0.489 199 G N 4.143 113.087 108.800 0.239 0.000 3.355 199 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 199 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 199 G C -0.971 174.017 174.900 0.147 0.000 1.097 199 G CA -1.124 44.091 45.100 0.191 0.000 0.881 199 G HN 0.674 nan 8.290 nan 0.000 0.550 200 L N 2.679 123.981 121.223 0.131 0.000 3.096 200 L HA 0.474 4.814 4.340 0.000 0.000 0.272 200 L C 1.484 178.410 176.870 0.093 0.000 1.311 200 L CA -0.030 54.879 54.840 0.115 0.000 0.943 200 L CB 0.364 42.513 42.059 0.149 0.000 1.348 200 L HN 0.796 nan 8.230 nan 0.000 0.562 201 G N -0.401 108.450 108.800 0.086 0.000 2.508 201 G HA2 0.332 4.292 3.960 0.000 0.000 0.278 201 G HA3 0.332 4.292 3.960 0.000 0.000 0.278 201 G C 1.047 175.991 174.900 0.073 0.000 1.389 201 G CA 0.233 45.375 45.100 0.069 0.000 1.050 201 G HN 0.268 nan 8.290 nan 0.000 0.522 202 G N -1.493 107.348 108.800 0.068 0.000 2.432 202 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 202 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 202 G C 1.551 176.510 174.900 0.098 0.000 1.135 202 G CA 1.454 46.605 45.100 0.086 0.000 0.767 202 G HN 0.405 nan 8.290 nan 0.000 0.550 203 V N 1.199 121.168 119.914 0.090 0.000 2.346 203 V HA 0.042 4.162 4.120 0.000 0.000 0.244 203 V C 3.096 179.221 176.094 0.052 0.000 1.037 203 V CA 1.766 64.116 62.300 0.082 0.000 1.029 203 V CB -0.988 30.896 31.823 0.102 0.000 0.663 203 V HN 0.394 nan 8.190 nan 0.000 0.454 204 G N 0.062 108.901 108.800 0.066 0.000 2.402 204 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 204 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 204 G C 1.605 176.520 174.900 0.024 0.000 1.162 204 G CA 0.766 45.897 45.100 0.051 0.000 0.777 204 G HN 0.445 nan 8.290 nan 0.000 0.539 205 L N 0.891 122.147 121.223 0.055 0.000 2.131 205 L HA -0.086 4.254 4.340 0.000 0.000 0.210 205 L C 3.102 180.007 176.870 0.058 0.000 1.092 205 L CA 1.152 56.029 54.840 0.062 0.000 0.759 205 L CB -0.264 41.849 42.059 0.089 0.000 0.903 205 L HN 0.171 nan 8.230 nan 0.000 0.435 206 S N -0.748 114.987 115.700 0.058 0.000 2.406 206 S HA -0.099 4.371 4.470 0.000 0.000 0.228 206 S C 2.032 176.579 174.600 -0.089 0.000 1.020 206 S CA 0.821 59.044 58.200 0.038 0.000 0.965 206 S CB -0.056 63.144 63.200 -0.001 0.000 0.798 206 S HN 0.164 nan 8.310 nan 0.000 0.488 207 V N 1.544 121.361 119.914 -0.161 0.000 2.343 207 V HA -0.143 3.977 4.120 0.000 0.000 0.247 207 V C 2.324 178.232 176.094 -0.310 0.000 1.051 207 V CA 1.356 63.444 62.300 -0.353 0.000 1.036 207 V CB -0.838 30.712 31.823 -0.456 0.000 0.654 207 V HN 0.332 nan 8.190 nan 0.000 0.451 208 V N -0.270 119.551 119.914 -0.155 0.000 2.282 208 V HA -0.390 3.730 4.120 0.000 0.000 0.249 208 V C 2.416 178.480 176.094 -0.049 0.000 1.057 208 V CA 2.692 64.940 62.300 -0.087 0.000 1.032 208 V CB -0.637 31.175 31.823 -0.018 0.000 0.645 208 V HN 0.466 nan 8.190 nan 0.000 0.447 209 M N 0.147 119.759 119.600 0.020 0.000 2.080 209 M HA -0.129 4.351 4.480 0.000 0.000 0.260 209 M C 2.319 178.660 176.300 0.068 0.000 1.068 209 M CA 2.282 57.655 55.300 0.121 0.000 1.109 209 M CB -1.024 31.740 32.600 0.274 0.000 1.342 209 M HN 0.495 nan 8.290 nan 0.000 0.405 210 G N -0.457 108.278 108.800 -0.110 0.000 2.418 210 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 210 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 210 G C 1.490 176.177 174.900 -0.356 0.000 1.158 210 G CA 1.116 45.907 45.100 -0.515 0.000 0.771 210 G HN 0.488 nan 8.290 nan 0.000 0.545 211 C N 0.006 119.141 119.300 -0.274 0.000 2.440 211 C HA 0.079 4.539 4.460 0.000 0.000 0.278 211 C C 2.707 177.637 174.990 -0.101 0.000 1.295 211 C CA 1.081 59.986 59.018 -0.190 0.000 1.738 211 C CB -0.572 27.087 27.740 -0.136 0.000 1.987 211 C HN 0.565 nan 8.230 nan 0.000 0.492 212 K N 1.335 121.701 120.400 -0.058 0.000 2.026 212 K HA -0.123 4.197 4.320 0.000 0.000 0.208 212 K C 2.137 178.740 176.600 0.005 0.000 1.048 212 K CA 1.618 57.901 56.287 -0.006 0.000 0.929 212 K CB -0.312 32.204 32.500 0.028 0.000 0.713 212 K HN 0.391 nan 8.250 nan 0.000 0.439 213 A N 0.926 123.754 122.820 0.013 0.000 1.972 213 A HA -0.061 4.259 4.320 0.000 0.000 0.219 213 A C 2.184 179.758 177.584 -0.017 0.000 1.169 213 A CA 1.730 53.797 52.037 0.049 0.000 0.635 213 A CB -0.593 18.495 19.000 0.148 0.000 0.810 213 A HN 0.477 nan 8.150 nan 0.000 0.446 214 A N -1.723 121.042 122.820 -0.091 0.000 2.206 214 A HA 0.390 4.711 4.320 0.000 0.000 0.211 214 A C 1.771 179.322 177.584 -0.055 0.000 1.158 214 A CA 1.234 53.210 52.037 -0.102 0.000 0.761 214 A CB -0.960 17.928 19.000 -0.186 0.000 0.801 214 A HN 1.919 nan 8.150 nan 0.000 0.473 215 G N -1.655 107.127 108.800 -0.029 0.000 2.149 215 G HA2 0.108 4.068 3.960 0.000 0.000 0.235 215 G HA3 0.108 4.068 3.960 0.000 0.000 0.235 215 G C 0.413 175.315 174.900 0.003 0.000 1.018 215 G CA 0.308 45.405 45.100 -0.006 0.000 0.728 215 G HN 1.589 nan 8.290 nan 0.000 0.508 216 A N -0.407 122.411 122.820 -0.003 0.000 2.520 216 A HA 0.707 5.027 4.320 0.000 0.000 0.235 216 A C 1.711 179.314 177.584 0.032 0.000 1.065 216 A CA 1.097 53.151 52.037 0.029 0.000 0.764 216 A CB 0.363 19.385 19.000 0.037 0.000 1.002 216 A HN 1.829 nan 8.150 nan 0.000 0.502 217 A N 2.378 125.224 122.820 0.043 0.000 1.935 217 A HA 0.195 4.515 4.320 0.000 0.000 0.214 217 A C 1.231 178.831 177.584 0.028 0.000 1.178 217 A CA 0.868 52.923 52.037 0.032 0.000 0.640 217 A CB 0.058 19.076 19.000 0.031 0.000 0.825 217 A HN 0.768 nan 8.150 nan 0.000 0.447 218 R N -1.089 119.434 120.500 0.038 0.000 2.628 218 R HA 0.692 5.032 4.340 0.000 0.000 0.288 218 R C -1.774 174.549 176.300 0.039 0.000 0.980 218 R CA -0.329 55.788 56.100 0.029 0.000 0.891 218 R CB 1.882 32.197 30.300 0.025 0.000 1.188 218 R HN 0.232 nan 8.270 nan 0.000 0.450 219 I N 4.648 125.229 120.570 0.018 0.000 2.517 219 I HA 0.329 4.499 4.170 0.000 0.000 0.280 219 I C -0.629 175.479 176.117 -0.016 0.000 1.061 219 I CA -0.404 60.907 61.300 0.019 0.000 1.091 219 I CB 1.721 39.725 38.000 0.006 0.000 1.205 219 I HN 0.436 nan 8.210 nan 0.000 0.459 220 I N 5.623 126.180 120.570 -0.022 0.000 2.297 220 I HA 0.455 4.625 4.170 0.000 0.000 0.291 220 I C 0.634 176.681 176.117 -0.118 0.000 1.033 220 I CA -0.291 60.960 61.300 -0.082 0.000 1.253 220 I CB 1.308 39.256 38.000 -0.087 0.000 1.396 220 I HN 0.573 nan 8.210 nan 0.000 0.476 221 A N 7.047 129.779 122.820 -0.146 0.000 2.289 221 A HA 0.668 4.988 4.320 0.000 0.000 0.298 221 A C -0.342 177.126 177.584 -0.192 0.000 1.208 221 A CA -0.361 51.599 52.037 -0.130 0.000 0.845 221 A CB 0.605 19.551 19.000 -0.090 0.000 1.125 221 A HN 0.482 nan 8.150 nan 0.000 0.517 222 V N 3.675 123.494 119.914 -0.160 0.000 2.448 222 V HA 0.554 4.674 4.120 0.000 0.000 0.295 222 V C -0.599 175.541 176.094 0.077 0.000 1.025 222 V CA -0.513 61.691 62.300 -0.160 0.000 0.859 222 V CB 1.593 33.069 31.823 -0.578 0.000 0.988 222 V HN 0.973 nan 8.190 nan 0.000 0.431 223 D N 2.543 123.114 120.400 0.285 0.000 2.803 223 D HA 0.340 4.980 4.640 0.000 0.000 0.218 223 D C 0.626 177.059 176.300 0.222 0.000 1.245 223 D CA -0.478 53.684 54.000 0.270 0.000 0.821 223 D CB 2.513 43.483 40.800 0.284 0.000 1.626 223 D HN 0.492 nan 8.370 nan 0.000 0.487 224 I N -0.125 120.521 120.570 0.127 0.000 3.111 224 I HA 0.148 4.318 4.170 0.000 0.000 0.272 224 I C 0.552 176.654 176.117 -0.024 0.000 1.268 224 I CA 0.225 61.571 61.300 0.077 0.000 1.467 224 I CB -0.059 37.990 38.000 0.082 0.000 1.087 224 I HN -0.029 nan 8.210 nan 0.000 0.467 225 N N 3.049 121.696 118.700 -0.087 0.000 2.527 225 N HA 0.097 4.837 4.740 0.000 0.000 0.236 225 N C 0.865 176.088 175.510 -0.477 0.000 0.999 225 N CA -0.412 52.526 53.050 -0.186 0.000 0.935 225 N CB 1.006 39.430 38.487 -0.104 0.000 1.132 225 N HN 0.403 nan 8.380 nan 0.000 0.511 226 K N 1.566 121.597 120.400 -0.616 0.000 2.442 226 K HA -0.034 4.287 4.320 0.000 0.000 0.198 226 K C -0.115 176.051 176.600 -0.723 0.000 1.042 226 K CA 0.833 56.397 56.287 -1.205 0.000 0.958 226 K CB 0.299 32.409 32.500 -0.650 0.000 0.766 226 K HN 0.213 nan 8.250 nan 0.000 0.474 227 D N 1.531 121.713 120.400 -0.364 0.000 2.350 227 D HA -0.056 4.584 4.640 0.000 0.000 0.216 227 D C 1.133 177.360 176.300 -0.121 0.000 0.968 227 D CA 0.726 54.620 54.000 -0.176 0.000 0.894 227 D CB 0.202 40.940 40.800 -0.104 0.000 0.909 227 D HN 0.213 nan 8.370 nan 0.000 0.520 228 K N -0.130 120.163 120.400 -0.178 0.000 2.426 228 K HA 0.037 4.357 4.320 0.000 0.000 0.193 228 K C 1.340 178.045 176.600 0.175 0.000 1.028 228 K CA 0.027 56.314 56.287 0.000 0.000 1.047 228 K CB 0.016 32.534 32.500 0.030 0.000 0.821 228 K HN 0.165 nan 8.250 nan 0.000 0.513 229 F N 1.327 121.290 119.950 0.020 0.000 2.206 229 F HA 0.025 4.552 4.527 0.000 0.000 0.298 229 F C 2.422 178.234 175.800 0.019 0.000 1.090 229 F CA 0.190 58.201 58.000 0.018 0.000 1.323 229 F CB -1.197 37.813 39.000 0.017 0.000 1.028 229 F HN -0.034 nan 8.300 nan 0.000 0.492 230 A N 0.137 123.082 122.820 0.207 0.000 1.902 230 A HA -0.182 4.139 4.320 0.000 0.000 0.217 230 A C 2.314 179.957 177.584 0.098 0.000 1.181 230 A CA 1.430 53.542 52.037 0.124 0.000 0.623 230 A CB -0.592 18.457 19.000 0.083 0.000 0.818 230 A HN 0.267 nan 8.150 nan 0.000 0.443 231 K N -0.386 120.071 120.400 0.096 0.000 2.097 231 K HA -0.041 4.279 4.320 0.000 0.000 0.205 231 K C 2.306 178.957 176.600 0.084 0.000 1.050 231 K CA 0.985 57.320 56.287 0.080 0.000 0.938 231 K CB -0.294 32.251 32.500 0.075 0.000 0.718 231 K HN 0.449 nan 8.250 nan 0.000 0.442 232 A N 2.039 124.921 122.820 0.103 0.000 1.902 232 A HA -0.178 4.143 4.320 0.000 0.000 0.217 232 A C 1.942 179.557 177.584 0.051 0.000 1.181 232 A CA 1.411 53.496 52.037 0.081 0.000 0.623 232 A CB -0.198 18.860 19.000 0.096 0.000 0.818 232 A HN 0.081 nan 8.150 nan 0.000 0.443 233 K N -0.219 120.211 120.400 0.051 0.000 2.057 233 K HA -0.188 4.132 4.320 0.000 0.000 0.207 233 K C 1.943 178.565 176.600 0.037 0.000 1.049 233 K CA 1.569 57.874 56.287 0.030 0.000 0.931 233 K CB -0.486 32.034 32.500 0.032 0.000 0.714 233 K HN 0.791 nan 8.250 nan 0.000 0.440 234 E N 0.860 121.088 120.200 0.048 0.000 2.118 234 E HA -0.160 4.190 4.350 0.000 0.000 0.195 234 E C 1.585 178.215 176.600 0.050 0.000 0.992 234 E CA 0.897 57.325 56.400 0.046 0.000 0.804 234 E CB 0.048 29.777 29.700 0.050 0.000 0.741 234 E HN 0.216 nan 8.360 nan 0.000 0.458 235 L N -1.075 120.181 121.223 0.056 0.000 2.592 235 L HA 0.246 4.586 4.340 0.000 0.000 0.227 235 L C 1.346 178.249 176.870 0.055 0.000 1.127 235 L CA 0.469 55.349 54.840 0.067 0.000 0.884 235 L CB 0.636 42.744 42.059 0.081 0.000 1.065 235 L HN 0.450 nan 8.230 nan 0.000 0.457 236 G N -0.668 108.155 108.800 0.039 0.000 2.367 236 G HA2 -0.155 3.805 3.960 0.000 0.000 0.181 236 G HA3 -0.155 3.805 3.960 0.000 0.000 0.181 236 G C 0.403 175.310 174.900 0.011 0.000 1.000 236 G CA -0.225 44.891 45.100 0.027 0.000 0.693 236 G HN 0.336 nan 8.290 nan 0.000 0.480 237 A N 0.964 123.787 122.820 0.005 0.000 2.498 237 A HA 0.559 4.879 4.320 0.000 0.000 0.239 237 A C 1.682 179.253 177.584 -0.021 0.000 1.068 237 A CA 1.674 53.702 52.037 -0.015 0.000 0.766 237 A CB 0.259 19.239 19.000 -0.034 0.000 1.003 237 A HN 1.331 nan 8.150 nan 0.000 0.497 238 T N -0.271 114.267 114.554 -0.026 0.000 3.054 238 T HA 0.237 4.587 4.350 0.000 0.000 0.259 238 T C 0.343 175.015 174.700 -0.046 0.000 1.092 238 T CA 1.058 63.143 62.100 -0.025 0.000 1.121 238 T CB -0.135 68.725 68.868 -0.013 0.000 0.912 238 T HN 0.732 nan 8.240 nan 0.000 0.489 239 E N -0.905 119.248 120.200 -0.079 0.000 2.372 239 E HA 0.597 4.947 4.350 0.000 0.000 0.279 239 E C -1.798 174.672 176.600 -0.217 0.000 0.946 239 E CA -0.906 55.423 56.400 -0.118 0.000 0.769 239 E CB 2.256 31.904 29.700 -0.088 0.000 1.230 239 E HN 0.159 nan 8.360 nan 0.000 0.442 240 C N 2.645 121.734 119.300 -0.352 0.000 2.431 240 C HA 0.700 5.160 4.460 0.000 0.000 0.321 240 C C -0.600 173.941 174.990 -0.748 0.000 1.202 240 C CA -0.700 57.873 59.018 -0.741 0.000 1.398 240 C CB -0.175 26.789 27.740 -1.293 0.000 2.047 240 C HN 0.667 nan 8.230 nan 0.000 0.465 241 I N 0.920 121.169 120.570 -0.536 0.000 2.730 241 I HA 0.647 4.817 4.170 0.000 0.000 0.298 241 I C -1.034 175.199 176.117 0.193 0.000 1.089 241 I CA -0.357 60.888 61.300 -0.092 0.000 1.041 241 I CB 1.946 39.983 38.000 0.061 0.000 1.235 241 I HN 0.480 nan 8.210 nan 0.000 0.423 242 N N 5.693 124.635 118.700 0.402 0.000 2.444 242 N HA 0.471 5.211 4.740 0.000 0.000 0.262 242 N C -2.147 173.572 175.510 0.348 0.000 0.974 242 N CA -2.541 50.744 53.050 0.393 0.000 0.933 242 N CB 1.866 40.555 38.487 0.336 0.000 1.137 242 N HN 0.360 nan 8.380 nan 0.000 0.498 243 P HA -0.141 nan 4.420 nan 0.000 0.218 243 P C 0.571 178.036 177.300 0.276 0.000 1.146 243 P CA 1.408 64.668 63.100 0.265 0.000 0.813 243 P CB 0.326 32.134 31.700 0.181 0.000 0.778 244 Q N -1.053 118.862 119.800 0.192 0.000 2.437 244 Q HA -0.114 4.227 4.340 0.000 0.000 0.210 244 Q C 1.010 177.064 176.000 0.090 0.000 0.972 244 Q CA 0.765 56.643 55.803 0.126 0.000 0.903 244 Q CB -0.412 28.376 28.738 0.083 0.000 0.967 244 Q HN 0.313 nan 8.270 nan 0.000 0.486 245 D N -0.692 119.751 120.400 0.072 0.000 2.363 245 D HA -0.026 4.614 4.640 0.000 0.000 0.220 245 D C -0.444 175.695 176.300 -0.268 0.000 0.994 245 D CA 0.730 54.648 54.000 -0.138 0.000 0.890 245 D CB 0.193 40.812 40.800 -0.302 0.000 0.906 245 D HN 0.177 nan 8.370 nan 0.000 0.530 246 Y N -0.138 120.184 120.300 0.036 0.000 2.487 246 Y HA 0.305 4.855 4.550 0.000 0.000 0.337 246 Y C 1.537 177.452 175.900 0.025 0.000 1.076 246 Y CA -0.820 57.296 58.100 0.028 0.000 1.115 246 Y CB 1.584 40.060 38.460 0.027 0.000 1.235 246 Y HN -0.414 nan 8.280 nan 0.000 0.468 247 K N 0.711 121.222 120.400 0.185 0.000 2.314 247 K HA 0.092 4.412 4.320 0.000 0.000 0.198 247 K C -0.095 176.566 176.600 0.101 0.000 1.045 247 K CA 0.699 57.051 56.287 0.108 0.000 0.988 247 K CB 0.287 32.832 32.500 0.074 0.000 0.783 247 K HN 0.495 nan 8.250 nan 0.000 0.484 248 K N 1.097 121.570 120.400 0.121 0.000 2.185 248 K HA 0.305 4.625 4.320 0.000 0.000 0.240 248 K C -2.660 173.971 176.600 0.052 0.000 0.983 248 K CA -2.252 54.074 56.287 0.065 0.000 0.873 248 K CB 0.973 33.496 32.500 0.040 0.000 1.118 248 K HN -0.249 nan 8.250 nan 0.000 0.441 249 P HA -0.022 nan 4.420 nan 0.000 0.267 249 P C 0.524 177.818 177.300 -0.010 0.000 1.200 249 P CA -0.136 62.977 63.100 0.021 0.000 0.772 249 P CB 0.400 32.105 31.700 0.008 0.000 0.855 250 I N 2.174 122.753 120.570 0.015 0.000 2.361 250 I HA -0.262 3.908 4.170 0.000 0.000 0.251 250 I C 2.099 178.209 176.117 -0.011 0.000 1.133 250 I CA 1.551 62.837 61.300 -0.023 0.000 1.413 250 I CB -0.718 37.342 38.000 0.100 0.000 1.073 250 I HN 0.383 nan 8.210 nan 0.000 0.424 251 Q N 0.125 119.945 119.800 0.034 0.000 2.135 251 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 251 Q C 1.603 177.578 176.000 -0.041 0.000 0.981 251 Q CA 1.651 57.461 55.803 0.011 0.000 0.856 251 Q CB -0.838 27.888 28.738 -0.021 0.000 0.902 251 Q HN 0.512 nan 8.270 nan 0.000 0.425 252 E N 0.879 121.047 120.200 -0.054 0.000 2.072 252 E HA -0.041 4.309 4.350 0.000 0.000 0.190 252 E C 2.449 178.997 176.600 -0.086 0.000 0.982 252 E CA 1.014 57.377 56.400 -0.062 0.000 0.803 252 E CB -0.295 29.379 29.700 -0.045 0.000 0.755 252 E HN 0.246 nan 8.360 nan 0.000 0.453 253 V N 1.766 121.596 119.914 -0.141 0.000 2.287 253 V HA -0.261 3.859 4.120 0.000 0.000 0.248 253 V C 2.580 178.560 176.094 -0.191 0.000 1.053 253 V CA 1.566 63.721 62.300 -0.241 0.000 1.027 253 V CB -0.607 30.864 31.823 -0.587 0.000 0.646 253 V HN 0.183 nan 8.190 nan 0.000 0.447 254 L N -0.774 120.354 121.223 -0.159 0.000 2.083 254 L HA -0.188 4.152 4.340 0.000 0.000 0.209 254 L C 2.586 179.419 176.870 -0.062 0.000 1.083 254 L CA 1.641 56.419 54.840 -0.103 0.000 0.752 254 L CB -0.525 41.501 42.059 -0.054 0.000 0.899 254 L HN 0.273 nan 8.230 nan 0.000 0.433 255 K N -0.064 120.301 120.400 -0.059 0.000 2.057 255 K HA -0.184 4.136 4.320 0.000 0.000 0.207 255 K C 1.970 178.546 176.600 -0.039 0.000 1.049 255 K CA 1.366 57.622 56.287 -0.051 0.000 0.931 255 K CB -0.040 32.416 32.500 -0.073 0.000 0.714 255 K HN 0.322 nan 8.250 nan 0.000 0.440 256 E N 0.106 120.279 120.200 -0.045 0.000 2.274 256 E HA -0.093 4.257 4.350 0.000 0.000 0.194 256 E C 1.765 178.354 176.600 -0.019 0.000 0.996 256 E CA 0.757 57.140 56.400 -0.028 0.000 0.840 256 E CB 0.079 29.764 29.700 -0.025 0.000 0.772 256 E HN 0.306 nan 8.360 nan 0.000 0.491 257 M N -0.196 119.386 119.600 -0.029 0.000 2.419 257 M HA -0.045 4.435 4.480 0.000 0.000 0.264 257 M C 1.206 177.501 176.300 -0.010 0.000 1.082 257 M CA 1.073 56.361 55.300 -0.020 0.000 1.119 257 M CB 0.401 32.978 32.600 -0.038 0.000 1.398 257 M HN 0.022 nan 8.290 nan 0.000 0.453 258 T N -4.432 110.119 114.554 -0.006 0.000 3.442 258 T HA 0.201 4.551 4.350 0.000 0.000 0.295 258 T C -0.061 174.654 174.700 0.025 0.000 1.007 258 T CA -0.478 61.626 62.100 0.008 0.000 0.962 258 T CB 0.000 68.874 68.868 0.009 0.000 1.187 258 T HN 0.252 nan 8.240 nan 0.000 0.490 259 D N 0.958 121.372 120.400 0.022 0.000 2.699 259 D HA -0.128 4.512 4.640 0.000 0.000 0.239 259 D C 1.279 177.635 176.300 0.094 0.000 1.136 259 D CA 2.049 56.073 54.000 0.040 0.000 0.668 259 D CB -1.486 39.332 40.800 0.030 0.000 1.060 259 D HN 1.216 nan 8.370 nan 0.000 0.429 260 G N -1.842 106.989 108.800 0.052 0.000 2.201 260 G HA2 0.325 4.285 3.960 0.000 0.000 0.212 260 G HA3 0.325 4.285 3.960 0.000 0.000 0.212 260 G C 0.925 175.802 174.900 -0.037 0.000 0.994 260 G CA 0.548 45.653 45.100 0.008 0.000 0.644 260 G HN 1.740 nan 8.290 nan 0.000 0.508 261 G N -1.919 106.908 108.800 0.044 0.000 2.317 261 G HA2 0.533 4.493 3.960 0.000 0.000 0.445 261 G HA3 0.533 4.493 3.960 0.000 0.000 0.445 261 G C -0.111 174.816 174.900 0.046 0.000 1.486 261 G CA 0.214 45.322 45.100 0.015 0.000 0.991 261 G HN 1.833 nan 8.290 nan 0.000 0.660 262 V N -0.825 119.097 119.914 0.014 0.000 3.051 262 V HA 0.470 4.590 4.120 0.000 0.000 0.306 262 V C 1.084 177.137 176.094 -0.068 0.000 1.083 262 V CA 0.659 62.962 62.300 0.006 0.000 1.104 262 V CB 1.347 33.197 31.823 0.044 0.000 1.027 262 V HN 0.698 nan 8.190 nan 0.000 0.483 263 D N 0.954 121.281 120.400 -0.122 0.000 2.149 263 D HA 0.059 4.699 4.640 0.000 0.000 0.201 263 D C 0.009 175.822 176.300 -0.813 0.000 0.972 263 D CA 1.894 55.633 54.000 -0.435 0.000 0.835 263 D CB 0.059 40.621 40.800 -0.397 0.000 0.966 263 D HN 0.598 nan 8.370 nan 0.000 0.476 264 F N 0.072 120.002 119.950 -0.034 0.000 2.562 264 F HA 0.229 4.756 4.527 0.000 0.000 0.319 264 F C -0.074 175.620 175.800 -0.177 0.000 1.154 264 F CA -1.011 56.898 58.000 -0.153 0.000 0.931 264 F CB 1.967 40.918 39.000 -0.082 0.000 1.198 264 F HN -0.333 nan 8.300 nan 0.000 0.444 265 S N 1.799 117.394 115.700 -0.175 0.000 2.532 265 S HA 0.868 5.339 4.470 0.000 0.000 0.301 265 S C -1.287 173.129 174.600 -0.307 0.000 1.083 265 S CA -0.700 57.471 58.200 -0.049 0.000 1.025 265 S CB 1.674 64.918 63.200 0.072 0.000 1.056 265 S HN 0.333 nan 8.310 nan 0.000 0.494 266 F N 0.585 120.681 119.950 0.243 0.000 2.547 266 F HA 0.498 5.025 4.527 0.000 0.000 0.316 266 F C 0.237 176.175 175.800 0.229 0.000 1.121 266 F CA -0.653 57.462 58.000 0.191 0.000 0.911 266 F CB 1.891 40.977 39.000 0.142 0.000 1.179 266 F HN 0.603 nan 8.300 nan 0.000 0.443 267 E N 2.886 123.248 120.200 0.272 0.000 2.109 267 E HA 0.456 4.806 4.350 0.000 0.000 0.278 267 E C -0.992 175.742 176.600 0.224 0.000 0.954 267 E CA -0.229 56.288 56.400 0.196 0.000 0.779 267 E CB 1.766 31.496 29.700 0.050 0.000 1.093 267 E HN 0.516 nan 8.360 nan 0.000 0.401 268 V N 6.531 126.592 119.914 0.246 0.000 2.727 268 V HA 0.254 4.374 4.120 0.000 0.000 0.336 268 V C 0.716 176.919 176.094 0.183 0.000 1.228 268 V CA -0.067 62.354 62.300 0.200 0.000 1.270 268 V CB -0.379 31.554 31.823 0.182 0.000 1.486 268 V HN 0.644 nan 8.190 nan 0.000 0.638 269 I N 0.403 121.079 120.570 0.178 0.000 3.878 269 I HA 0.531 4.702 4.170 0.000 0.000 0.273 269 I C 1.629 177.856 176.117 0.182 0.000 1.165 269 I CA 0.764 62.168 61.300 0.173 0.000 1.360 269 I CB 0.819 38.921 38.000 0.170 0.000 1.539 269 I HN 0.454 nan 8.210 nan 0.000 0.447 270 G N 2.123 111.006 108.800 0.137 0.000 2.181 270 G HA2 -0.139 3.821 3.960 0.000 0.000 0.152 270 G HA3 -0.139 3.821 3.960 0.000 0.000 0.152 270 G C -0.272 174.655 174.900 0.045 0.000 1.026 270 G CA -0.516 44.639 45.100 0.092 0.000 0.699 270 G HN 0.345 nan 8.290 nan 0.000 0.497 271 Q N -1.035 118.796 119.800 0.053 0.000 2.375 271 Q HA 0.672 5.012 4.340 0.000 0.000 0.271 271 Q C 0.996 177.008 176.000 0.022 0.000 1.074 271 Q CA -1.088 54.736 55.803 0.036 0.000 0.808 271 Q CB 1.868 30.638 28.738 0.054 0.000 1.327 271 Q HN 0.072 nan 8.270 nan 0.000 0.441 272 L N 1.394 122.627 121.223 0.016 0.000 2.093 272 L HA -0.184 4.156 4.340 0.000 0.000 0.208 272 L C 1.693 178.566 176.870 0.005 0.000 1.085 272 L CA 1.946 56.797 54.840 0.018 0.000 0.755 272 L CB -0.213 41.857 42.059 0.019 0.000 0.904 272 L HN 0.782 nan 8.230 nan 0.000 0.435 273 D N -1.316 119.086 120.400 0.003 0.000 2.117 273 D HA -0.191 4.449 4.640 0.000 0.000 0.197 273 D C 2.078 178.350 176.300 -0.047 0.000 0.987 273 D CA 1.706 55.701 54.000 -0.008 0.000 0.829 273 D CB 0.148 40.957 40.800 0.015 0.000 0.961 273 D HN 0.407 nan 8.370 nan 0.000 0.460 274 T N -2.175 112.350 114.554 -0.048 0.000 2.985 274 T HA -0.036 4.315 4.350 0.000 0.000 0.266 274 T C 2.100 176.633 174.700 -0.278 0.000 1.076 274 T CA 0.500 62.502 62.100 -0.162 0.000 1.135 274 T CB -0.301 68.541 68.868 -0.044 0.000 0.890 274 T HN 0.122 nan 8.240 nan 0.000 0.480 275 M N 0.112 119.644 119.600 -0.113 0.000 2.159 275 M HA 0.063 4.543 4.480 0.000 0.000 0.263 275 M C 2.436 178.680 176.300 -0.094 0.000 1.063 275 M CA 1.588 56.858 55.300 -0.050 0.000 1.110 275 M CB -0.499 32.155 32.600 0.090 0.000 1.374 275 M HN 0.245 nan 8.290 nan 0.000 0.411 276 M N 0.759 120.298 119.600 -0.100 0.000 2.086 276 M HA -0.076 4.404 4.480 0.000 0.000 0.261 276 M C 2.229 178.394 176.300 -0.224 0.000 1.067 276 M CA 2.158 57.367 55.300 -0.150 0.000 1.116 276 M CB -0.549 31.996 32.600 -0.091 0.000 1.348 276 M HN 0.201 nan 8.290 nan 0.000 0.407 277 A N -1.375 121.304 122.820 -0.234 0.000 1.908 277 A HA -0.169 4.151 4.320 0.000 0.000 0.218 277 A C 2.346 179.726 177.584 -0.341 0.000 1.181 277 A CA 2.243 54.142 52.037 -0.230 0.000 0.627 277 A CB -1.377 17.525 19.000 -0.164 0.000 0.818 277 A HN 0.601 nan 8.150 nan 0.000 0.445 278 S N -0.835 114.484 115.700 -0.636 0.000 2.368 278 S HA -0.135 4.335 4.470 0.000 0.000 0.224 278 S C 1.937 176.375 174.600 -0.270 0.000 1.029 278 S CA 1.454 59.333 58.200 -0.535 0.000 0.988 278 S CB -0.472 62.380 63.200 -0.582 0.000 0.838 278 S HN 0.507 nan 8.310 nan 0.000 0.462 279 L N 1.808 122.822 121.223 -0.348 0.000 1.989 279 L HA 0.014 4.354 4.340 0.000 0.000 0.211 279 L C 2.081 178.740 176.870 -0.351 0.000 1.071 279 L CA 1.878 56.423 54.840 -0.491 0.000 0.749 279 L CB -0.718 40.801 42.059 -0.899 0.000 0.890 279 L HN 0.400 nan 8.230 nan 0.000 0.431 280 L N -0.599 120.453 121.223 -0.285 0.000 2.275 280 L HA -0.180 4.160 4.340 0.000 0.000 0.215 280 L C 2.594 179.378 176.870 -0.143 0.000 1.119 280 L CA 0.957 55.672 54.840 -0.208 0.000 0.790 280 L CB -0.743 41.215 42.059 -0.169 0.000 0.919 280 L HN 0.658 nan 8.230 nan 0.000 0.443 281 C N -1.928 117.317 119.300 -0.093 0.000 2.618 281 C HA 0.176 4.636 4.460 0.000 0.000 0.264 281 C C 1.694 176.661 174.990 -0.039 0.000 1.334 281 C CA -1.502 57.502 59.018 -0.025 0.000 1.731 281 C CB -1.885 25.916 27.740 0.103 0.000 1.852 281 C HN 0.610 nan 8.230 nan 0.000 0.566 282 C N 1.189 120.440 119.300 -0.082 0.000 2.459 282 C HA 0.444 4.904 4.460 0.000 0.000 0.374 282 C C 0.712 175.653 174.990 -0.082 0.000 1.241 282 C CA -0.698 58.271 59.018 -0.082 0.000 2.352 282 C CB -0.337 27.328 27.740 -0.126 0.000 2.490 282 C HN 0.688 nan 8.230 nan 0.000 0.583 283 H N 2.035 121.025 119.070 -0.134 0.000 2.928 283 H HA 0.047 4.603 4.556 0.000 0.000 0.338 283 H C 1.374 176.629 175.328 -0.122 0.000 1.047 283 H CA 1.513 57.492 56.048 -0.116 0.000 1.435 283 H CB 0.873 30.567 29.762 -0.114 0.000 1.428 283 H HN 0.985 nan 8.280 nan 0.000 0.590 284 E N 3.163 123.202 120.200 -0.268 0.000 2.265 284 E HA -0.102 4.248 4.350 0.000 0.000 0.196 284 E C 1.086 177.712 176.600 0.044 0.000 0.996 284 E CA 1.067 57.396 56.400 -0.119 0.000 0.832 284 E CB 0.137 29.724 29.700 -0.188 0.000 0.756 284 E HN 0.535 nan 8.360 nan 0.000 0.491 285 A N 0.534 123.543 122.820 0.315 0.000 2.197 285 A HA 0.165 4.486 4.320 0.000 0.000 0.210 285 A C 1.973 179.574 177.584 0.029 0.000 1.180 285 A CA 0.394 52.524 52.037 0.154 0.000 0.846 285 A CB 0.166 19.260 19.000 0.156 0.000 0.884 285 A HN 0.605 nan 8.150 nan 0.000 0.487 286 C N -2.836 116.469 119.300 0.009 0.000 3.772 286 C HA 0.582 5.043 4.460 0.000 0.000 0.293 286 C C 1.110 175.988 174.990 -0.186 0.000 1.659 286 C CA -0.290 58.650 59.018 -0.130 0.000 1.810 286 C CB -0.716 26.887 27.740 -0.228 0.000 3.059 286 C HN 0.492 nan 8.230 nan 0.000 0.617 287 G N 1.021 109.744 108.800 -0.129 0.000 2.448 287 G HA2 0.548 4.508 3.960 0.000 0.000 0.285 287 G HA3 0.548 4.508 3.960 0.000 0.000 0.285 287 G C -0.774 173.990 174.900 -0.226 0.000 1.176 287 G CA 0.140 45.108 45.100 -0.220 0.000 0.852 287 G HN 0.334 nan 8.290 nan 0.000 0.530 288 T N 0.212 114.584 114.554 -0.304 0.000 2.841 288 T HA 0.532 4.883 4.350 0.000 0.000 0.285 288 T C -0.389 174.233 174.700 -0.131 0.000 0.991 288 T CA -0.314 61.693 62.100 -0.155 0.000 0.966 288 T CB 1.528 70.357 68.868 -0.064 0.000 0.962 288 T HN 0.516 nan 8.240 nan 0.000 0.438 289 S N 2.510 118.176 115.700 -0.057 0.000 2.502 289 S HA 0.707 5.178 4.470 0.000 0.000 0.304 289 S C -0.711 173.934 174.600 0.075 0.000 1.097 289 S CA -0.548 57.616 58.200 -0.059 0.000 1.045 289 S CB 0.666 63.810 63.200 -0.093 0.000 1.019 289 S HN 0.472 nan 8.310 nan 0.000 0.481 290 V N 6.449 126.323 119.914 -0.066 0.000 2.417 290 V HA 0.490 4.610 4.120 0.000 0.000 0.291 290 V C -0.195 175.961 176.094 0.104 0.000 1.024 290 V CA -0.716 61.593 62.300 0.014 0.000 0.861 290 V CB 1.510 33.323 31.823 -0.018 0.000 0.985 290 V HN 0.816 nan 8.190 nan 0.000 0.436 291 I N 4.872 125.491 120.570 0.081 0.000 2.325 291 I HA 0.244 4.414 4.170 0.000 0.000 0.291 291 I C 0.736 176.901 176.117 0.080 0.000 1.019 291 I CA -0.039 61.306 61.300 0.075 0.000 1.302 291 I CB 1.461 39.451 38.000 -0.016 0.000 1.401 291 I HN 0.405 nan 8.210 nan 0.000 0.485 292 V N 5.074 125.065 119.914 0.129 0.000 2.908 292 V HA 0.138 4.258 4.120 0.000 0.000 0.240 292 V C 1.415 177.580 176.094 0.119 0.000 1.117 292 V CA 0.373 62.751 62.300 0.131 0.000 1.133 292 V CB -0.162 31.761 31.823 0.166 0.000 0.857 292 V HN 0.874 nan 8.190 nan 0.000 0.478 293 G N 0.931 109.807 108.800 0.127 0.000 2.484 293 G HA2 0.297 4.257 3.960 0.000 0.000 0.235 293 G HA3 0.297 4.257 3.960 0.000 0.000 0.235 293 G C -0.357 174.598 174.900 0.092 0.000 1.282 293 G CA 0.056 45.235 45.100 0.132 0.000 0.857 293 G HN 0.142 nan 8.290 nan 0.000 0.571 294 V N 5.822 125.806 119.914 0.116 0.000 2.408 294 V HA 0.211 4.331 4.120 0.000 0.000 0.267 294 V C -1.299 174.751 176.094 -0.072 0.000 1.047 294 V CA -1.172 61.148 62.300 0.034 0.000 0.937 294 V CB 1.121 32.995 31.823 0.085 0.000 0.999 294 V HN 0.694 nan 8.190 nan 0.000 0.472 295 P HA 0.330 nan 4.420 nan 0.000 0.274 295 P C -2.760 174.469 177.300 -0.119 0.000 1.237 295 P CA -1.719 61.335 63.100 -0.076 0.000 0.793 295 P CB 0.182 31.854 31.700 -0.047 0.000 0.977 296 P HA 0.094 nan 4.420 nan 0.000 0.274 296 P C 0.557 177.822 177.300 -0.060 0.000 1.231 296 P CA 0.079 63.119 63.100 -0.100 0.000 0.790 296 P CB 0.199 31.860 31.700 -0.065 0.000 0.951 297 D N 0.678 121.049 120.400 -0.047 0.000 2.149 297 D HA -0.126 4.514 4.640 0.000 0.000 0.198 297 D C 0.089 176.377 176.300 -0.020 0.000 0.990 297 D CA 1.356 55.340 54.000 -0.028 0.000 0.839 297 D CB 0.030 40.821 40.800 -0.016 0.000 0.948 297 D HN 0.223 nan 8.370 nan 0.000 0.460 298 S N -0.275 115.415 115.700 -0.017 0.000 2.383 298 S HA 0.377 4.847 4.470 0.000 0.000 0.227 298 S C -0.432 174.163 174.600 -0.008 0.000 1.261 298 S CA -0.648 57.546 58.200 -0.010 0.000 1.262 298 S CB 0.832 64.028 63.200 -0.006 0.000 0.992 298 S HN 0.187 nan 8.310 nan 0.000 0.491 299 Q N 1.062 120.856 119.800 -0.010 0.000 2.379 299 Q HA 0.467 4.807 4.340 0.000 0.000 0.278 299 Q C -1.324 174.674 176.000 -0.002 0.000 1.068 299 Q CA -0.841 54.959 55.803 -0.005 0.000 0.816 299 Q CB 1.661 30.397 28.738 -0.004 0.000 1.387 299 Q HN 0.226 nan 8.270 nan 0.000 0.413 300 N N 1.235 119.938 118.700 0.005 0.000 2.272 300 N HA 0.516 5.256 4.740 0.000 0.000 0.305 300 N C -1.123 174.404 175.510 0.027 0.000 1.103 300 N CA -0.499 52.559 53.050 0.013 0.000 0.791 300 N CB 1.664 40.158 38.487 0.012 0.000 1.356 300 N HN 0.400 nan 8.380 nan 0.000 0.486 301 L N 0.426 121.680 121.223 0.051 0.000 2.375 301 L HA 0.303 4.643 4.340 0.000 0.000 0.271 301 L C 0.939 177.845 176.870 0.061 0.000 1.107 301 L CA -0.314 54.569 54.840 0.072 0.000 0.806 301 L CB 1.061 43.211 42.059 0.152 0.000 1.146 301 L HN 0.376 nan 8.230 nan 0.000 0.447 302 S N 3.513 119.236 115.700 0.038 0.000 2.420 302 S HA 0.538 5.008 4.470 0.000 0.000 0.313 302 S C -0.469 174.141 174.600 0.017 0.000 1.079 302 S CA -0.616 57.599 58.200 0.025 0.000 1.104 302 S CB -0.046 63.158 63.200 0.008 0.000 0.969 302 S HN 0.301 nan 8.310 nan 0.000 0.471 303 I N 5.133 125.723 120.570 0.032 0.000 2.436 303 I HA 0.334 4.504 4.170 0.000 0.000 0.289 303 I C 0.008 176.128 176.117 0.004 0.000 1.010 303 I CA -0.827 60.483 61.300 0.017 0.000 1.098 303 I CB 1.686 39.749 38.000 0.105 0.000 1.266 303 I HN 0.570 nan 8.210 nan 0.000 0.434 304 N N 8.750 127.434 118.700 -0.027 0.000 2.430 304 N HA 0.240 4.980 4.740 0.000 0.000 0.265 304 N C -1.896 173.600 175.510 -0.024 0.000 1.100 304 N CA -1.608 51.427 53.050 -0.025 0.000 0.961 304 N CB 1.804 40.268 38.487 -0.039 0.000 1.075 304 N HN 0.229 nan 8.380 nan 0.000 0.478 305 P HA -0.087 nan 4.420 nan 0.000 0.221 305 P C 1.575 178.866 177.300 -0.016 0.000 1.145 305 P CA 0.895 63.997 63.100 0.003 0.000 0.795 305 P CB 0.213 31.919 31.700 0.010 0.000 0.775 306 M N -1.381 118.203 119.600 -0.027 0.000 2.267 306 M HA -0.102 4.378 4.480 0.000 0.000 0.263 306 M C 1.920 178.187 176.300 -0.054 0.000 1.063 306 M CA 1.331 56.609 55.300 -0.036 0.000 1.090 306 M CB -1.407 31.171 32.600 -0.037 0.000 1.392 306 M HN 0.058 nan 8.290 nan 0.000 0.422 307 L N -0.695 120.483 121.223 -0.075 0.000 2.187 307 L HA -0.223 4.117 4.340 0.000 0.000 0.213 307 L C 2.142 178.951 176.870 -0.101 0.000 1.100 307 L CA 0.971 55.743 54.840 -0.114 0.000 0.765 307 L CB -0.575 41.378 42.059 -0.176 0.000 0.904 307 L HN 0.304 nan 8.230 nan 0.000 0.437 308 L N -1.831 119.357 121.223 -0.058 0.000 2.357 308 L HA -0.040 4.300 4.340 0.000 0.000 0.211 308 L C 2.244 179.102 176.870 -0.020 0.000 1.075 308 L CA -0.083 54.740 54.840 -0.029 0.000 0.830 308 L CB -0.184 41.889 42.059 0.022 0.000 0.996 308 L HN 0.143 nan 8.230 nan 0.000 0.467 309 L N 0.636 121.847 121.223 -0.020 0.000 2.191 309 L HA -0.163 4.177 4.340 0.000 0.000 0.212 309 L C 2.551 179.412 176.870 -0.016 0.000 1.103 309 L CA 2.198 57.030 54.840 -0.014 0.000 0.769 309 L CB -0.593 41.457 42.059 -0.014 0.000 0.908 309 L HN 0.388 nan 8.230 nan 0.000 0.438 310 T N -4.364 110.176 114.554 -0.024 0.000 3.055 310 T HA 0.267 4.617 4.350 0.000 0.000 0.265 310 T C 1.382 176.076 174.700 -0.011 0.000 1.111 310 T CA 0.570 62.658 62.100 -0.019 0.000 1.118 310 T CB 0.026 68.878 68.868 -0.027 0.000 0.909 310 T HN 0.485 nan 8.240 nan 0.000 0.501 311 G N 0.613 109.403 108.800 -0.017 0.000 2.559 311 G HA2 -0.060 3.900 3.960 0.000 0.000 0.202 311 G HA3 -0.060 3.900 3.960 0.000 0.000 0.202 311 G C 0.070 174.954 174.900 -0.026 0.000 0.992 311 G CA -0.828 44.262 45.100 -0.016 0.000 0.764 311 G HN 0.484 nan 8.290 nan 0.000 0.525 312 R N 0.543 121.021 120.500 -0.036 0.000 2.582 312 R HA 0.558 4.898 4.340 0.000 0.000 0.271 312 R C -0.491 175.800 176.300 -0.016 0.000 1.078 312 R CA 0.395 56.464 56.100 -0.052 0.000 1.127 312 R CB 0.664 30.907 30.300 -0.094 0.000 1.038 312 R HN 0.109 nan 8.270 nan 0.000 0.500 313 T N 1.772 116.321 114.554 -0.008 0.000 2.812 313 T HA 0.264 4.614 4.350 0.000 0.000 0.282 313 T C -1.494 173.284 174.700 0.130 0.000 0.990 313 T CA -0.499 61.630 62.100 0.049 0.000 0.960 313 T CB 0.900 69.783 68.868 0.025 0.000 0.948 313 T HN 0.415 nan 8.240 nan 0.000 0.438 314 W N 5.715 126.979 121.300 -0.059 0.000 2.683 314 W HA 0.627 5.287 4.660 0.000 0.000 0.329 314 W C -0.921 175.565 176.519 -0.054 0.000 1.037 314 W CA -1.545 55.761 57.345 -0.065 0.000 1.232 314 W CB 0.902 30.325 29.460 -0.063 0.000 1.390 314 W HN 0.707 nan 8.180 nan 0.000 0.465 315 K N 3.973 124.408 120.400 0.059 0.000 2.548 315 K HA 0.923 5.243 4.320 0.000 0.000 0.282 315 K C -0.691 175.831 176.600 -0.130 0.000 1.006 315 K CA -1.063 55.168 56.287 -0.093 0.000 0.892 315 K CB 1.722 34.209 32.500 -0.022 0.000 1.499 315 K HN 0.553 nan 8.250 nan 0.000 0.433 316 G N -0.524 108.189 108.800 -0.146 0.000 2.730 316 G HA2 0.829 4.789 3.960 0.000 0.000 0.289 316 G HA3 0.829 4.789 3.960 0.000 0.000 0.289 316 G C -1.662 173.193 174.900 -0.075 0.000 1.341 316 G CA -0.660 44.375 45.100 -0.109 0.000 0.932 316 G HN 0.805 nan 8.290 nan 0.000 0.481 317 A N -0.455 122.342 122.820 -0.039 0.000 2.608 317 A HA 0.674 4.994 4.320 0.000 0.000 0.292 317 A C -1.467 176.140 177.584 0.038 0.000 1.066 317 A CA -0.544 51.480 52.037 -0.021 0.000 0.676 317 A CB 1.268 20.260 19.000 -0.014 0.000 1.277 317 A HN 0.618 nan 8.150 nan 0.000 0.413 318 I N 1.083 121.703 120.570 0.084 0.000 2.437 318 I HA 0.407 4.577 4.170 0.000 0.000 0.298 318 I C 0.594 176.913 176.117 0.337 0.000 0.984 318 I CA -0.101 61.338 61.300 0.232 0.000 1.214 318 I CB 0.812 38.981 38.000 0.281 0.000 1.365 318 I HN 0.929 nan 8.210 nan 0.000 0.469 319 F N 5.573 125.664 119.950 0.236 0.000 3.090 319 F HA -0.254 4.273 4.527 0.000 0.000 0.282 319 F C 1.224 177.118 175.800 0.156 0.000 0.923 319 F CA 0.965 59.096 58.000 0.219 0.000 0.977 319 F CB -1.220 37.779 39.000 -0.001 0.000 0.954 319 F HN 0.891 nan 8.300 nan 0.000 0.695 320 G N -0.080 108.722 108.800 0.004 0.000 2.168 320 G HA2 0.079 4.039 3.960 0.000 0.000 0.257 320 G HA3 0.079 4.039 3.960 0.000 0.000 0.257 320 G C 2.189 176.859 174.900 -0.384 0.000 0.997 320 G CA 1.142 46.109 45.100 -0.222 0.000 0.708 320 G HN 2.340 nan 8.290 nan 0.000 0.520 321 G N -1.944 106.762 108.800 -0.158 0.000 2.168 321 G HA2 -0.229 3.732 3.960 0.000 0.000 0.263 321 G HA3 -0.229 3.732 3.960 0.000 0.000 0.263 321 G C 0.360 175.170 174.900 -0.150 0.000 0.977 321 G CA 0.536 45.550 45.100 -0.144 0.000 0.659 321 G HN 1.196 nan 8.290 nan 0.000 0.533 322 F N 1.408 121.345 119.950 -0.022 0.000 2.495 322 F HA 0.381 4.908 4.527 0.000 0.000 0.365 322 F C 1.345 177.230 175.800 0.141 0.000 1.090 322 F CA -0.213 57.788 58.000 0.002 0.000 1.235 322 F CB 0.776 39.670 39.000 -0.177 0.000 1.119 322 F HN -0.076 nan 8.300 nan 0.000 0.562 323 K N 2.509 123.087 120.400 0.297 0.000 2.382 323 K HA 0.050 4.370 4.320 0.000 0.000 0.286 323 K C 1.165 177.899 176.600 0.222 0.000 1.062 323 K CA 0.136 56.545 56.287 0.202 0.000 1.000 323 K CB 0.594 33.172 32.500 0.130 0.000 0.954 323 K HN 0.793 nan 8.250 nan 0.000 0.470 324 S N 3.388 119.197 115.700 0.182 0.000 2.355 324 S HA -0.215 4.255 4.470 0.000 0.000 0.222 324 S C 1.906 176.562 174.600 0.092 0.000 1.031 324 S CA 0.934 59.244 58.200 0.183 0.000 0.993 324 S CB -0.062 63.068 63.200 -0.117 0.000 0.859 324 S HN 0.630 nan 8.310 nan 0.000 0.453 325 K N 1.819 122.237 120.400 0.029 0.000 2.103 325 K HA -0.096 4.224 4.320 0.000 0.000 0.204 325 K C 2.410 179.026 176.600 0.028 0.000 1.052 325 K CA 1.358 57.652 56.287 0.011 0.000 0.945 325 K CB -0.143 32.351 32.500 -0.009 0.000 0.722 325 K HN 0.781 nan 8.250 nan 0.000 0.443 326 E N -0.741 119.485 120.200 0.044 0.000 2.158 326 E HA -0.067 4.283 4.350 0.000 0.000 0.191 326 E C 1.506 178.132 176.600 0.044 0.000 0.982 326 E CA 1.216 57.642 56.400 0.044 0.000 0.823 326 E CB 0.120 29.852 29.700 0.052 0.000 0.766 326 E HN 0.067 nan 8.360 nan 0.000 0.468 327 S N 0.660 116.393 115.700 0.055 0.000 2.421 327 S HA -0.006 4.464 4.470 0.000 0.000 0.224 327 S C 2.090 176.635 174.600 -0.093 0.000 1.035 327 S CA 0.526 58.713 58.200 -0.023 0.000 0.953 327 S CB 0.120 63.286 63.200 -0.057 0.000 0.810 327 S HN 0.094 nan 8.310 nan 0.000 0.497 328 V N 3.106 123.013 119.914 -0.013 0.000 2.332 328 V HA -0.102 4.018 4.120 0.000 0.000 0.248 328 V C -0.862 175.231 176.094 -0.002 0.000 1.055 328 V CA 1.801 64.104 62.300 0.006 0.000 1.038 328 V CB -1.528 30.344 31.823 0.082 0.000 0.651 328 V HN 0.327 nan 8.190 nan 0.000 0.450 329 P HA -0.130 nan 4.420 nan 0.000 0.217 329 P C 1.513 178.820 177.300 0.012 0.000 1.150 329 P CA 1.349 64.453 63.100 0.008 0.000 0.832 329 P CB -0.038 31.667 31.700 0.009 0.000 0.787 330 K N -0.725 119.678 120.400 0.006 0.000 2.103 330 K HA -0.018 4.302 4.320 0.000 0.000 0.204 330 K C 2.026 178.650 176.600 0.039 0.000 1.052 330 K CA 1.001 57.300 56.287 0.021 0.000 0.945 330 K CB -0.607 31.907 32.500 0.024 0.000 0.722 330 K HN 0.161 nan 8.250 nan 0.000 0.443 331 L N 0.598 121.826 121.223 0.008 0.000 2.109 331 L HA -0.151 4.189 4.340 0.000 0.000 0.207 331 L C 2.307 179.284 176.870 0.177 0.000 1.086 331 L CA 0.681 55.581 54.840 0.099 0.000 0.760 331 L CB -0.367 41.674 42.059 -0.030 0.000 0.910 331 L HN -0.038 nan 8.230 nan 0.000 0.437 332 V N 0.178 120.141 119.914 0.081 0.000 2.295 332 V HA -0.319 3.801 4.120 0.000 0.000 0.246 332 V C 2.765 178.902 176.094 0.073 0.000 1.049 332 V CA 1.894 64.226 62.300 0.053 0.000 1.024 332 V CB -0.908 30.917 31.823 0.004 0.000 0.648 332 V HN 0.493 nan 8.190 nan 0.000 0.447 333 A N -0.212 122.636 122.820 0.048 0.000 1.940 333 A HA -0.259 4.061 4.320 0.000 0.000 0.219 333 A C 1.962 179.548 177.584 0.004 0.000 1.176 333 A CA 2.034 54.087 52.037 0.025 0.000 0.631 333 A CB -0.589 18.424 19.000 0.021 0.000 0.814 333 A HN 0.561 nan 8.150 nan 0.000 0.446 334 D N -1.146 119.275 120.400 0.036 0.000 2.144 334 D HA -0.120 4.520 4.640 0.000 0.000 0.200 334 D C 1.589 177.736 176.300 -0.256 0.000 0.978 334 D CA 1.150 55.152 54.000 0.004 0.000 0.833 334 D CB -0.448 40.477 40.800 0.208 0.000 0.961 334 D HN 0.531 nan 8.370 nan 0.000 0.470 335 F N 1.065 120.683 119.950 -0.554 0.000 2.134 335 F HA -0.191 4.336 4.527 0.000 0.000 0.299 335 F C 2.124 177.645 175.800 -0.465 0.000 1.097 335 F CA 1.185 58.655 58.000 -0.883 0.000 1.264 335 F CB -0.021 38.559 39.000 -0.698 0.000 1.001 335 F HN -0.187 nan 8.300 nan 0.000 0.479 336 M N 0.195 119.697 119.600 -0.164 0.000 2.319 336 M HA 0.013 4.494 4.480 0.000 0.000 0.265 336 M C 2.158 178.324 176.300 -0.224 0.000 1.068 336 M CA 1.238 56.433 55.300 -0.174 0.000 1.118 336 M CB -1.779 30.808 32.600 -0.022 0.000 1.395 336 M HN 0.320 nan 8.290 nan 0.000 0.435 337 A N 0.053 122.751 122.820 -0.202 0.000 2.278 337 A HA 0.055 4.375 4.320 0.000 0.000 0.212 337 A C 0.931 178.390 177.584 -0.209 0.000 1.213 337 A CA 0.190 52.131 52.037 -0.159 0.000 0.840 337 A CB -0.416 18.529 19.000 -0.092 0.000 0.866 337 A HN 0.573 nan 8.150 nan 0.000 0.489 338 K N -1.497 118.693 120.400 -0.350 0.000 3.339 338 K HA -0.205 4.115 4.320 0.000 0.000 0.299 338 K C 0.706 177.139 176.600 -0.278 0.000 1.270 338 K CA 1.224 57.290 56.287 -0.369 0.000 0.875 338 K CB -1.510 30.836 32.500 -0.256 0.000 1.298 338 K HN 0.571 nan 8.250 nan 0.000 0.485 339 K N 0.082 120.320 120.400 -0.270 0.000 2.217 339 K HA -0.033 4.287 4.320 0.000 0.000 0.202 339 K C 0.714 177.337 176.600 0.038 0.000 1.051 339 K CA 1.489 57.735 56.287 -0.068 0.000 0.952 339 K CB 0.004 32.536 32.500 0.053 0.000 0.736 339 K HN 0.371 nan 8.250 nan 0.000 0.453 340 F N -2.942 116.932 119.950 -0.126 0.000 2.711 340 F HA 0.523 5.050 4.527 0.000 0.000 0.313 340 F C -0.803 174.890 175.800 -0.179 0.000 1.141 340 F CA -1.370 56.559 58.000 -0.120 0.000 0.941 340 F CB 1.389 40.313 39.000 -0.127 0.000 1.349 340 F HN -0.369 nan 8.300 nan 0.000 0.464 341 S N 0.551 116.312 115.700 0.102 0.000 2.568 341 S HA 0.684 5.154 4.470 0.000 0.000 0.293 341 S C -0.526 174.186 174.600 0.187 0.000 1.089 341 S CA -0.746 57.471 58.200 0.028 0.000 0.945 341 S CB 1.687 64.877 63.200 -0.016 0.000 1.077 341 S HN 0.842 nan 8.310 nan 0.000 0.485 342 L N 2.172 123.532 121.223 0.228 0.000 2.766 342 L HA 0.301 4.641 4.340 0.000 0.000 0.242 342 L C 0.991 177.920 176.870 0.098 0.000 1.136 342 L CA -0.029 54.889 54.840 0.130 0.000 0.933 342 L CB -0.013 42.088 42.059 0.069 0.000 1.241 342 L HN 0.557 nan 8.230 nan 0.000 0.522 343 D N 1.398 121.855 120.400 0.095 0.000 2.149 343 D HA -0.168 4.472 4.640 0.000 0.000 0.198 343 D C 2.214 178.547 176.300 0.056 0.000 0.990 343 D CA 1.475 55.514 54.000 0.065 0.000 0.839 343 D CB 0.175 41.004 40.800 0.048 0.000 0.948 343 D HN 0.305 nan 8.370 nan 0.000 0.460 344 A N 0.310 123.168 122.820 0.062 0.000 2.019 344 A HA -0.079 4.241 4.320 0.000 0.000 0.219 344 A C 2.225 179.846 177.584 0.063 0.000 1.164 344 A CA 0.724 52.797 52.037 0.060 0.000 0.644 344 A CB -0.536 18.505 19.000 0.068 0.000 0.805 344 A HN 0.245 nan 8.150 nan 0.000 0.449 345 L N -0.795 120.471 121.223 0.072 0.000 2.492 345 L HA 0.177 4.517 4.340 0.000 0.000 0.223 345 L C 0.042 176.944 176.870 0.052 0.000 1.132 345 L CA 0.181 55.065 54.840 0.073 0.000 0.850 345 L CB -0.195 41.923 42.059 0.098 0.000 0.966 345 L HN 0.238 nan 8.230 nan 0.000 0.454 346 I N 0.434 121.030 120.570 0.043 0.000 2.307 346 I HA 0.047 4.217 4.170 0.000 0.000 0.287 346 I C 1.227 177.357 176.117 0.022 0.000 1.054 346 I CA -0.070 61.247 61.300 0.029 0.000 1.218 346 I CB 1.327 39.343 38.000 0.027 0.000 1.398 346 I HN 0.053 nan 8.210 nan 0.000 0.475 347 T N 0.753 115.315 114.554 0.014 0.000 3.015 347 T HA 0.252 4.602 4.350 0.000 0.000 0.250 347 T C 0.517 175.218 174.700 0.001 0.000 1.057 347 T CA 0.065 62.171 62.100 0.010 0.000 1.066 347 T CB -0.092 68.780 68.868 0.008 0.000 0.959 347 T HN 0.467 nan 8.240 nan 0.000 0.488 348 N N -0.153 118.544 118.700 -0.005 0.000 2.264 348 N HA 0.641 5.381 4.740 0.000 0.000 0.288 348 N C -2.019 173.483 175.510 -0.013 0.000 1.094 348 N CA -0.703 52.340 53.050 -0.012 0.000 0.817 348 N CB 2.840 41.315 38.487 -0.021 0.000 1.604 348 N HN -0.006 nan 8.380 nan 0.000 0.473 349 V N 2.191 122.096 119.914 -0.014 0.000 2.577 349 V HA 0.590 4.710 4.120 0.000 0.000 0.303 349 V C -0.743 175.335 176.094 -0.027 0.000 1.042 349 V CA -0.549 61.741 62.300 -0.016 0.000 0.872 349 V CB 1.436 33.255 31.823 -0.006 0.000 0.998 349 V HN 0.486 nan 8.190 nan 0.000 0.423 350 L N 5.861 127.059 121.223 -0.041 0.000 2.393 350 L HA 0.630 4.970 4.340 0.000 0.000 0.260 350 L C -2.566 174.260 176.870 -0.074 0.000 1.002 350 L CA -1.956 52.851 54.840 -0.056 0.000 0.818 350 L CB 3.571 45.588 42.059 -0.069 0.000 1.369 350 L HN 0.401 nan 8.230 nan 0.000 0.412 351 P HA 0.014 nan 4.420 nan 0.000 0.275 351 P C 0.698 177.912 177.300 -0.144 0.000 1.228 351 P CA -0.150 62.896 63.100 -0.091 0.000 0.786 351 P CB 0.658 32.321 31.700 -0.061 0.000 0.927 352 F N 2.427 122.135 119.950 -0.404 0.000 2.111 352 F HA -0.314 4.213 4.527 0.000 0.000 0.300 352 F C 1.724 177.327 175.800 -0.328 0.000 1.088 352 F CA 1.840 59.513 58.000 -0.545 0.000 1.243 352 F CB -0.154 38.336 39.000 -0.850 0.000 0.996 352 F HN 0.282 nan 8.300 nan 0.000 0.483 353 E N 0.362 120.315 120.200 -0.411 0.000 2.265 353 E HA -0.167 4.183 4.350 0.000 0.000 0.196 353 E C 1.187 177.580 176.600 -0.346 0.000 0.996 353 E CA 1.146 57.287 56.400 -0.431 0.000 0.832 353 E CB -0.202 29.385 29.700 -0.189 0.000 0.756 353 E HN 0.417 nan 8.360 nan 0.000 0.491 354 K N 0.380 120.621 120.400 -0.266 0.000 2.577 354 K HA 0.190 4.510 4.320 0.000 0.000 0.210 354 K C 1.330 177.817 176.600 -0.187 0.000 1.048 354 K CA -0.163 56.016 56.287 -0.180 0.000 1.188 354 K CB 0.069 32.500 32.500 -0.114 0.000 0.910 354 K HN 0.160 nan 8.250 nan 0.000 0.483 355 I N 1.144 121.524 120.570 -0.316 0.000 2.194 355 I HA -0.400 3.770 4.170 0.000 0.000 0.246 355 I C 1.450 177.553 176.117 -0.023 0.000 1.093 355 I CA 1.538 62.667 61.300 -0.286 0.000 1.355 355 I CB 0.126 37.749 38.000 -0.628 0.000 1.046 355 I HN 0.348 nan 8.210 nan 0.000 0.413 356 N N 0.760 119.441 118.700 -0.032 0.000 2.188 356 N HA -0.180 4.560 4.740 0.000 0.000 0.184 356 N C 1.633 177.199 175.510 0.095 0.000 1.018 356 N CA 1.356 54.453 53.050 0.079 0.000 0.858 356 N CB -0.248 38.250 38.487 0.018 0.000 0.989 356 N HN 0.542 nan 8.380 nan 0.000 0.426 357 E N 0.295 120.510 120.200 0.025 0.000 2.085 357 E HA -0.127 4.224 4.350 0.000 0.000 0.194 357 E C 2.028 178.649 176.600 0.034 0.000 0.994 357 E CA 1.099 57.510 56.400 0.019 0.000 0.801 357 E CB -0.275 29.416 29.700 -0.016 0.000 0.743 357 E HN 0.378 nan 8.360 nan 0.000 0.453 358 G N 0.595 109.411 108.800 0.027 0.000 2.442 358 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 358 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 358 G C 1.238 176.127 174.900 -0.017 0.000 1.141 358 G CA 0.520 45.613 45.100 -0.012 0.000 0.763 358 G HN 0.128 nan 8.290 nan 0.000 0.554 359 F N 1.252 121.190 119.950 -0.020 0.000 2.259 359 F HA 0.064 4.591 4.527 0.000 0.000 0.298 359 F C 2.360 178.171 175.800 0.018 0.000 1.088 359 F CA 1.091 59.111 58.000 0.033 0.000 1.358 359 F CB -0.043 39.025 39.000 0.113 0.000 1.040 359 F HN 0.057 nan 8.300 nan 0.000 0.505 360 D N 0.124 120.626 120.400 0.171 0.000 2.144 360 D HA -0.127 4.513 4.640 0.000 0.000 0.199 360 D C 2.469 178.794 176.300 0.040 0.000 0.984 360 D CA 0.995 55.048 54.000 0.087 0.000 0.834 360 D CB -0.409 40.426 40.800 0.058 0.000 0.955 360 D HN 0.226 nan 8.370 nan 0.000 0.465 361 L N 0.063 121.295 121.223 0.016 0.000 2.046 361 L HA -0.165 4.175 4.340 0.000 0.000 0.208 361 L C 2.396 179.253 176.870 -0.021 0.000 1.077 361 L CA 0.500 55.334 54.840 -0.009 0.000 0.747 361 L CB -0.318 41.725 42.059 -0.026 0.000 0.896 361 L HN 0.085 nan 8.230 nan 0.000 0.432 362 L N -0.059 121.135 121.223 -0.049 0.000 2.017 362 L HA -0.184 4.156 4.340 0.000 0.000 0.208 362 L C 2.698 179.560 176.870 -0.014 0.000 1.073 362 L CA 1.717 56.519 54.840 -0.064 0.000 0.745 362 L CB -0.393 41.572 42.059 -0.158 0.000 0.894 362 L HN 0.059 nan 8.230 nan 0.000 0.432 363 R N -0.775 119.737 120.500 0.019 0.000 2.115 363 R HA -0.072 4.268 4.340 0.000 0.000 0.230 363 R C 2.217 178.533 176.300 0.027 0.000 1.111 363 R CA 1.263 57.387 56.100 0.040 0.000 0.976 363 R CB -0.435 29.906 30.300 0.067 0.000 0.870 363 R HN 0.617 nan 8.270 nan 0.000 0.445 364 S N -0.849 114.862 115.700 0.018 0.000 2.603 364 S HA 0.090 4.560 4.470 0.000 0.000 0.220 364 S C 1.401 176.003 174.600 0.003 0.000 0.967 364 S CA 0.439 58.646 58.200 0.011 0.000 0.920 364 S CB 0.525 63.730 63.200 0.008 0.000 0.773 364 S HN 0.503 nan 8.310 nan 0.000 0.529 365 G N 1.354 110.155 108.800 0.002 0.000 2.179 365 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 365 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 365 G C 0.801 175.696 174.900 -0.009 0.000 0.977 365 G CA 0.545 45.644 45.100 -0.003 0.000 0.641 365 G HN 0.558 nan 8.290 nan 0.000 0.533 366 K N 0.330 120.725 120.400 -0.010 0.000 2.186 366 K HA 0.194 4.514 4.320 0.000 0.000 0.202 366 K C 1.624 178.218 176.600 -0.010 0.000 1.052 366 K CA 1.112 57.393 56.287 -0.011 0.000 0.965 366 K CB 0.085 32.579 32.500 -0.010 0.000 0.746 366 K HN 0.599 nan 8.250 nan 0.000 0.457 367 S N -0.315 115.376 115.700 -0.015 0.000 2.681 367 S HA 0.372 4.843 4.470 0.000 0.000 0.299 367 S C 0.753 175.348 174.600 -0.009 0.000 1.113 367 S CA -0.987 57.204 58.200 -0.015 0.000 1.013 367 S CB 1.281 64.463 63.200 -0.031 0.000 1.076 367 S HN -0.167 nan 8.310 nan 0.000 0.534 368 I N 0.073 120.643 120.570 0.001 0.000 4.682 368 I HA 0.320 4.490 4.170 0.000 0.000 0.229 368 I C 0.682 176.800 176.117 0.000 0.000 0.980 368 I CA 0.416 61.724 61.300 0.013 0.000 1.588 368 I CB -0.679 37.340 38.000 0.033 0.000 1.448 368 I HN 0.511 nan 8.210 nan 0.000 0.457 369 R N 1.490 121.995 120.500 0.008 0.000 2.338 369 R HA 0.395 4.735 4.340 0.000 0.000 0.317 369 R C -0.841 175.450 176.300 -0.016 0.000 0.968 369 R CA -0.311 55.786 56.100 -0.004 0.000 0.849 369 R CB 1.014 31.327 30.300 0.022 0.000 1.128 369 R HN 0.233 nan 8.270 nan 0.000 0.448 370 T N 2.494 117.022 114.554 -0.044 0.000 2.780 370 T HA 0.290 4.640 4.350 0.000 0.000 0.294 370 T C 0.133 174.818 174.700 -0.025 0.000 0.949 370 T CA -0.303 61.771 62.100 -0.044 0.000 1.074 370 T CB 1.192 70.014 68.868 -0.077 0.000 0.910 370 T HN 0.099 nan 8.240 nan 0.000 0.501 371 V N 5.542 125.451 119.914 -0.008 0.000 2.398 371 V HA 0.391 4.511 4.120 0.000 0.000 0.286 371 V C 0.067 176.159 176.094 -0.002 0.000 1.026 371 V CA -0.822 61.487 62.300 0.015 0.000 0.868 371 V CB 1.282 33.119 31.823 0.023 0.000 0.982 371 V HN 0.723 nan 8.190 nan 0.000 0.443 372 L N 4.989 126.216 121.223 0.006 0.000 2.292 372 L HA 0.540 4.881 4.340 0.000 0.000 0.284 372 L C 0.603 177.427 176.870 -0.076 0.000 1.065 372 L CA -0.212 54.583 54.840 -0.074 0.000 0.806 372 L CB 1.678 43.664 42.059 -0.123 0.000 1.175 372 L HN 0.770 nan 8.230 nan 0.000 0.431 373 T N -0.901 113.586 114.554 -0.112 0.000 2.859 373 T HA 0.624 4.974 4.350 0.000 0.000 0.281 373 T C -0.326 174.296 174.700 -0.129 0.000 1.005 373 T CA -0.576 61.507 62.100 -0.028 0.000 1.025 373 T CB 1.287 70.158 68.868 0.005 0.000 0.977 373 T HN 0.106 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.944 119.950 -0.011 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 374 F CB 0.000 38.898 39.000 -0.171 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574