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 1iov_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDKIAVLLG GTSAEREVSL NSGAAVLAGL REGGIDAYPV DPKEVDVTQL DATA SEQUENCE KSMGFQKVFI ALHGRGGEDG TLQGMLELMG LPYTGSGVMA SALSMDKLRS DATA SEQUENCE KLLWQGAGLP VAPWVALTRA EFEKGLSDKQ LAEISALGLP VIVKPSREGS DATA SEQUENCE SVGMSKVVAE NALQDALRLA FQHDEEVLIE KWLSGPEFTV AILGEEILPS DATA SEQUENCE IRIQPSGTFY DYEAKYLSDE TQYFCPAGLE ASQEANLQAL VLKAWTTLGC DATA SEQUENCE KGWGRIDVML DSDGQFYLLE ANTSPGMTSH SLVPMAARQA GMSFSQLVVR DATA SEQUENCE ILELAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 T N 0.478 115.074 114.554 0.070 0.000 12.481 2 T HA -0.237 4.114 4.350 0.002 0.000 0.418 2 T C 0.011 174.755 174.700 0.074 0.000 1.450 2 T CA 2.317 64.446 62.100 0.049 0.000 2.393 2 T CB -1.358 67.533 68.868 0.037 0.000 2.837 2 T HN 0.857 nan 8.240 nan 0.000 0.792 3 D N 2.875 123.330 120.400 0.092 0.000 2.619 3 D HA 0.427 5.068 4.640 0.002 0.000 0.224 3 D C -0.045 176.367 176.300 0.187 0.000 1.133 3 D CA -0.004 54.067 54.000 0.118 0.000 1.017 3 D CB 0.251 41.104 40.800 0.088 0.000 1.077 3 D HN 0.260 nan 8.370 nan 0.000 0.503 4 K N 1.775 122.327 120.400 0.254 0.000 2.338 4 K HA 0.223 4.544 4.320 0.002 0.000 0.290 4 K C -0.520 176.434 176.600 0.591 0.000 1.069 4 K CA -0.359 56.214 56.287 0.477 0.000 0.941 4 K CB 0.263 32.972 32.500 0.348 0.000 1.023 4 K HN 0.189 nan 8.250 nan 0.000 0.477 5 I N 3.088 123.931 120.570 0.454 0.000 2.488 5 I HA 0.352 4.523 4.170 0.002 0.000 0.299 5 I C -0.228 175.914 176.117 0.042 0.000 0.984 5 I CA -0.234 61.204 61.300 0.231 0.000 1.250 5 I CB 1.682 39.772 38.000 0.150 0.000 1.389 5 I HN 0.652 nan 8.210 nan 0.000 0.488 6 A N 6.090 128.768 122.820 -0.238 0.000 2.319 6 A HA 0.728 5.049 4.320 0.002 0.000 0.310 6 A C -1.088 176.413 177.584 -0.138 0.000 1.152 6 A CA -0.528 51.198 52.037 -0.518 0.000 0.783 6 A CB 0.968 19.281 19.000 -1.145 0.000 1.184 6 A HN 0.381 nan 8.150 nan 0.000 0.474 7 V N 4.554 124.415 119.914 -0.087 0.000 2.294 7 V HA 0.224 4.345 4.120 0.002 0.000 0.272 7 V C -0.034 176.055 176.094 -0.007 0.000 1.027 7 V CA -0.254 62.051 62.300 0.009 0.000 0.823 7 V CB 0.728 32.516 31.823 -0.059 0.000 1.030 7 V HN 0.745 nan 8.190 nan 0.000 0.457 8 L N 7.066 128.304 121.223 0.024 0.000 2.407 8 L HA 0.441 4.783 4.340 0.002 0.000 0.282 8 L C -0.198 176.674 176.870 0.004 0.000 1.110 8 L CA 0.005 54.845 54.840 0.000 0.000 0.863 8 L CB 0.317 42.373 42.059 -0.004 0.000 1.207 8 L HN 0.595 nan 8.230 nan 0.000 0.454 9 L N 0.816 122.035 121.223 -0.005 0.000 2.341 9 L HA 1.013 5.354 4.340 0.002 0.000 0.267 9 L C 0.731 177.596 176.870 -0.007 0.000 1.009 9 L CA -0.300 54.534 54.840 -0.009 0.000 0.819 9 L CB 1.791 43.847 42.059 -0.004 0.000 1.323 9 L HN 0.625 nan 8.230 nan 0.000 0.425 10 G N 0.842 109.638 108.800 -0.007 0.000 3.377 10 G HA2 0.161 4.122 3.960 0.002 0.000 0.304 10 G HA3 0.161 4.122 3.960 0.002 0.000 0.304 10 G C 0.816 175.718 174.900 0.004 0.000 1.366 10 G CA 0.482 45.584 45.100 0.004 0.000 1.020 10 G HN 2.542 nan 8.290 nan 0.000 0.621 11 G N -2.328 106.475 108.800 0.005 0.000 2.542 11 G HA2 0.248 4.209 3.960 0.002 0.000 0.235 11 G HA3 0.248 4.209 3.960 0.002 0.000 0.235 11 G C 0.806 175.714 174.900 0.013 0.000 1.286 11 G CA 1.997 47.101 45.100 0.006 0.000 0.904 11 G HN 2.456 nan 8.290 nan 0.000 0.577 12 T N -1.438 113.126 114.554 0.016 0.000 3.200 12 T HA 0.616 4.967 4.350 0.002 0.000 0.284 12 T C 1.048 175.767 174.700 0.031 0.000 1.009 12 T CA 0.992 63.106 62.100 0.022 0.000 0.907 12 T CB -0.042 68.837 68.868 0.019 0.000 1.120 12 T HN 1.608 nan 8.240 nan 0.000 0.534 13 S N 1.219 116.940 115.700 0.036 0.000 2.625 13 S HA 0.637 5.108 4.470 0.002 0.000 0.258 13 S C 1.684 176.314 174.600 0.049 0.000 1.256 13 S CA -0.299 57.930 58.200 0.047 0.000 0.983 13 S CB 0.364 63.597 63.200 0.055 0.000 1.032 13 S HN 0.389 nan 8.310 nan 0.000 0.572 14 A N -0.729 122.122 122.820 0.052 0.000 2.208 14 A HA 0.175 4.496 4.320 0.002 0.000 0.209 14 A C 1.523 179.135 177.584 0.047 0.000 1.161 14 A CA 0.259 52.319 52.037 0.038 0.000 0.782 14 A CB -0.535 18.469 19.000 0.007 0.000 0.816 14 A HN 0.834 nan 8.150 nan 0.000 0.477 15 E N -0.717 119.527 120.200 0.075 0.000 2.476 15 E HA 0.034 4.386 4.350 0.002 0.000 0.196 15 E C 1.700 178.357 176.600 0.095 0.000 1.029 15 E CA -0.230 56.234 56.400 0.107 0.000 0.896 15 E CB 0.120 29.907 29.700 0.145 0.000 1.012 15 E HN 0.638 nan 8.360 nan 0.000 0.475 16 R N 1.534 122.072 120.500 0.064 0.000 2.139 16 R HA -0.196 4.145 4.340 0.002 0.000 0.243 16 R C 1.775 178.094 176.300 0.030 0.000 1.145 16 R CA 1.427 57.554 56.100 0.044 0.000 0.976 16 R CB 0.087 30.404 30.300 0.029 0.000 0.866 16 R HN 0.028 nan 8.270 nan 0.000 0.449 17 E N -0.023 120.187 120.200 0.018 0.000 2.158 17 E HA -0.067 4.284 4.350 0.002 0.000 0.191 17 E C 1.977 178.552 176.600 -0.042 0.000 0.982 17 E CA 0.994 57.390 56.400 -0.006 0.000 0.823 17 E CB 0.267 29.965 29.700 -0.003 0.000 0.766 17 E HN 0.271 nan 8.360 nan 0.000 0.468 18 V N 0.571 120.441 119.914 -0.073 0.000 2.379 18 V HA -0.191 3.930 4.120 0.002 0.000 0.245 18 V C 2.509 178.642 176.094 0.064 0.000 1.044 18 V CA 1.667 63.863 62.300 -0.172 0.000 1.036 18 V CB -0.559 31.068 31.823 -0.327 0.000 0.664 18 V HN 0.196 nan 8.190 nan 0.000 0.453 19 S N -0.045 115.757 115.700 0.170 0.000 2.359 19 S HA -0.224 4.247 4.470 0.002 0.000 0.222 19 S C 1.986 176.624 174.600 0.063 0.000 1.038 19 S CA 2.027 60.318 58.200 0.152 0.000 1.051 19 S CB -0.447 62.781 63.200 0.047 0.000 0.944 19 S HN 0.485 nan 8.310 nan 0.000 0.433 20 L N 1.071 122.313 121.223 0.031 0.000 2.129 20 L HA -0.168 4.173 4.340 0.002 0.000 0.212 20 L C 2.205 179.079 176.870 0.006 0.000 1.087 20 L CA 1.563 56.409 54.840 0.011 0.000 0.757 20 L CB -0.620 41.441 42.059 0.003 0.000 0.896 20 L HN 0.450 nan 8.230 nan 0.000 0.434 21 N N -1.474 117.230 118.700 0.007 0.000 2.250 21 N HA -0.111 4.630 4.740 0.002 0.000 0.181 21 N C 1.918 177.443 175.510 0.025 0.000 1.017 21 N CA 0.969 54.015 53.050 -0.006 0.000 0.866 21 N CB 0.140 38.604 38.487 -0.038 0.000 0.985 21 N HN 0.141 nan 8.380 nan 0.000 0.429 22 S N 0.101 115.859 115.700 0.097 0.000 2.348 22 S HA -0.088 4.384 4.470 0.002 0.000 0.221 22 S C 2.118 176.772 174.600 0.091 0.000 1.033 22 S CA 1.255 59.559 58.200 0.174 0.000 1.010 22 S CB -0.764 62.652 63.200 0.360 0.000 0.891 22 S HN 0.528 nan 8.310 nan 0.000 0.442 23 G N 1.515 110.342 108.800 0.045 0.000 2.476 23 G HA2 -0.158 3.803 3.960 0.002 0.000 0.218 23 G HA3 -0.158 3.803 3.960 0.002 0.000 0.218 23 G C 1.570 176.445 174.900 -0.043 0.000 1.164 23 G CA 1.071 46.166 45.100 -0.009 0.000 0.768 23 G HN 0.589 nan 8.290 nan 0.000 0.560 24 A N 0.861 123.658 122.820 -0.038 0.000 1.933 24 A HA 0.277 4.598 4.320 0.002 0.000 0.218 24 A C 2.747 180.272 177.584 -0.097 0.000 1.175 24 A CA 2.337 54.337 52.037 -0.061 0.000 0.628 24 A CB -0.580 18.388 19.000 -0.053 0.000 0.814 24 A HN 0.798 nan 8.150 nan 0.000 0.444 25 A N -0.995 121.758 122.820 -0.112 0.000 1.935 25 A HA 0.181 4.503 4.320 0.002 0.000 0.214 25 A C 2.112 179.642 177.584 -0.091 0.000 1.178 25 A CA 1.362 53.261 52.037 -0.231 0.000 0.640 25 A CB -0.549 18.239 19.000 -0.353 0.000 0.825 25 A HN 0.338 nan 8.150 nan 0.000 0.447 26 V N -0.231 119.698 119.914 0.024 0.000 2.591 26 V HA -0.141 3.981 4.120 0.002 0.000 0.249 26 V C 2.404 178.380 176.094 -0.197 0.000 1.053 26 V CA 1.551 63.812 62.300 -0.065 0.000 1.068 26 V CB -0.506 31.097 31.823 -0.366 0.000 0.689 26 V HN 0.544 nan 8.190 nan 0.000 0.462 27 L N 0.987 122.118 121.223 -0.154 0.000 2.017 27 L HA -0.068 4.273 4.340 0.002 0.000 0.208 27 L C 2.489 179.288 176.870 -0.118 0.000 1.073 27 L CA 2.393 57.147 54.840 -0.144 0.000 0.745 27 L CB -0.868 41.125 42.059 -0.110 0.000 0.894 27 L HN 0.222 nan 8.230 nan 0.000 0.432 28 A N -0.619 122.142 122.820 -0.099 0.000 1.877 28 A HA -0.078 4.243 4.320 0.002 0.000 0.216 28 A C 2.347 179.902 177.584 -0.050 0.000 1.186 28 A CA 1.640 53.626 52.037 -0.085 0.000 0.620 28 A CB -1.661 17.271 19.000 -0.113 0.000 0.822 28 A HN 0.523 nan 8.150 nan 0.000 0.443 29 G N -0.143 108.658 108.800 0.002 0.000 2.459 29 G HA2 -0.220 3.742 3.960 0.002 0.000 0.217 29 G HA3 -0.220 3.742 3.960 0.002 0.000 0.217 29 G C 1.546 176.439 174.900 -0.012 0.000 1.183 29 G CA 1.126 46.288 45.100 0.102 0.000 0.776 29 G HN 0.428 nan 8.290 nan 0.000 0.552 30 L N -0.219 120.953 121.223 -0.085 0.000 2.201 30 L HA 0.000 4.341 4.340 0.002 0.000 0.212 30 L C 3.144 179.972 176.870 -0.069 0.000 1.105 30 L CA 0.685 55.467 54.840 -0.097 0.000 0.775 30 L CB -0.240 41.729 42.059 -0.150 0.000 0.913 30 L HN 0.176 nan 8.230 nan 0.000 0.440 31 R N -0.211 120.244 120.500 -0.075 0.000 2.153 31 R HA -0.080 4.261 4.340 0.002 0.000 0.218 31 R C 1.903 178.175 176.300 -0.047 0.000 1.072 31 R CA 0.723 56.780 56.100 -0.070 0.000 0.990 31 R CB -0.041 30.206 30.300 -0.088 0.000 0.889 31 R HN 0.453 nan 8.270 nan 0.000 0.452 32 E N -0.072 120.107 120.200 -0.035 0.000 2.152 32 E HA -0.066 4.286 4.350 0.002 0.000 0.192 32 E C 1.854 178.444 176.600 -0.017 0.000 0.983 32 E CA 0.830 57.217 56.400 -0.022 0.000 0.818 32 E CB -0.006 29.689 29.700 -0.009 0.000 0.758 32 E HN 0.391 nan 8.360 nan 0.000 0.467 33 G N -0.197 108.592 108.800 -0.019 0.000 2.598 33 G HA2 -0.002 3.959 3.960 0.002 0.000 0.215 33 G HA3 -0.002 3.959 3.960 0.002 0.000 0.215 33 G C 1.035 175.926 174.900 -0.016 0.000 1.131 33 G CA 0.426 45.515 45.100 -0.017 0.000 0.785 33 G HN 0.413 nan 8.290 nan 0.000 0.539 34 G N -0.686 108.102 108.800 -0.020 0.000 2.132 34 G HA2 -0.230 3.731 3.960 0.002 0.000 0.228 34 G HA3 -0.230 3.731 3.960 0.002 0.000 0.228 34 G C 0.113 175.005 174.900 -0.013 0.000 1.000 34 G CA 0.065 45.155 45.100 -0.016 0.000 0.693 34 G HN 0.458 nan 8.290 nan 0.000 0.515 35 I N 0.333 120.891 120.570 -0.021 0.000 2.498 35 I HA 0.376 4.547 4.170 0.002 0.000 0.301 35 I C -0.060 176.034 176.117 -0.039 0.000 0.984 35 I CA -0.860 60.433 61.300 -0.010 0.000 1.204 35 I CB 1.544 39.545 38.000 0.000 0.000 1.362 35 I HN 0.023 nan 8.210 nan 0.000 0.471 36 D N 5.144 125.539 120.400 -0.009 0.000 2.422 36 D HA 0.441 5.082 4.640 0.002 0.000 0.227 36 D C -0.456 175.765 176.300 -0.131 0.000 1.190 36 D CA 0.012 53.967 54.000 -0.076 0.000 0.905 36 D CB 0.596 41.429 40.800 0.056 0.000 1.034 36 D HN 0.571 nan 8.370 nan 0.000 0.507 37 A N 3.676 126.312 122.820 -0.308 0.000 2.306 37 A HA 0.692 5.013 4.320 0.002 0.000 0.330 37 A C -1.272 175.977 177.584 -0.558 0.000 1.146 37 A CA -0.540 51.341 52.037 -0.260 0.000 0.827 37 A CB 0.702 19.602 19.000 -0.168 0.000 1.178 37 A HN 0.548 nan 8.150 nan 0.000 0.490 38 Y N 0.081 120.359 120.300 -0.036 0.000 2.433 38 Y HA 0.425 4.977 4.550 0.002 0.000 0.337 38 Y C -2.559 173.289 175.900 -0.088 0.000 1.026 38 Y CA -2.276 55.810 58.100 -0.023 0.000 1.037 38 Y CB 2.325 40.843 38.460 0.095 0.000 1.245 38 Y HN 0.445 nan 8.280 nan 0.000 0.443 39 P HA 0.165 nan 4.420 nan 0.000 0.279 39 P C -0.789 176.551 177.300 0.067 0.000 1.318 39 P CA -0.024 63.105 63.100 0.050 0.000 0.819 39 P CB 0.573 32.296 31.700 0.038 0.000 0.927 40 V N 4.245 124.169 119.914 0.017 0.000 2.284 40 V HA 0.185 4.306 4.120 0.002 0.000 0.274 40 V C 0.094 176.193 176.094 0.008 0.000 1.023 40 V CA -0.425 61.883 62.300 0.012 0.000 0.808 40 V CB 1.116 32.904 31.823 -0.057 0.000 1.035 40 V HN 0.385 nan 8.190 nan 0.000 0.445 41 D N 7.227 127.639 120.400 0.021 0.000 2.347 41 D HA 0.318 4.959 4.640 0.002 0.000 0.235 41 D C -1.605 174.704 176.300 0.015 0.000 1.149 41 D CA -2.179 51.830 54.000 0.014 0.000 0.850 41 D CB 2.353 43.162 40.800 0.016 0.000 1.061 41 D HN 0.189 nan 8.370 nan 0.000 0.487 42 P HA -0.098 nan 4.420 nan 0.000 0.226 42 P C 0.698 178.004 177.300 0.011 0.000 1.146 42 P CA 0.792 63.897 63.100 0.009 0.000 0.773 42 P CB 0.155 31.855 31.700 0.000 0.000 0.772 43 K N -0.655 119.752 120.400 0.012 0.000 2.504 43 K HA 0.030 4.351 4.320 0.002 0.000 0.199 43 K C 0.883 177.491 176.600 0.015 0.000 1.028 43 K CA 0.408 56.702 56.287 0.012 0.000 1.164 43 K CB 0.116 32.624 32.500 0.012 0.000 0.877 43 K HN 0.040 nan 8.250 nan 0.000 0.508 44 E N -1.346 118.865 120.200 0.017 0.000 3.875 44 E HA 0.078 4.429 4.350 0.002 0.000 0.239 44 E C -0.880 175.733 176.600 0.022 0.000 1.293 44 E CA -0.220 56.192 56.400 0.020 0.000 1.646 44 E CB 0.715 30.429 29.700 0.023 0.000 1.954 44 E HN -0.072 nan 8.360 nan 0.000 0.686 45 V N 3.681 123.612 119.914 0.029 0.000 2.529 45 V HA 0.036 4.157 4.120 0.002 0.000 0.292 45 V C -0.145 175.968 176.094 0.031 0.000 1.028 45 V CA 0.004 62.326 62.300 0.036 0.000 1.074 45 V CB 0.483 32.337 31.823 0.052 0.000 0.958 45 V HN 0.284 nan 8.190 nan 0.000 0.481 46 D N 4.106 124.523 120.400 0.029 0.000 2.346 46 D HA 0.065 4.706 4.640 0.002 0.000 0.260 46 D C 1.077 177.397 176.300 0.033 0.000 1.252 46 D CA -0.119 53.895 54.000 0.024 0.000 0.895 46 D CB 1.438 42.250 40.800 0.020 0.000 1.097 46 D HN 0.455 nan 8.370 nan 0.000 0.489 47 V N 1.753 121.684 119.914 0.028 0.000 3.383 47 V HA -0.111 4.010 4.120 0.002 0.000 0.272 47 V C 1.502 177.619 176.094 0.038 0.000 1.181 47 V CA 1.457 63.777 62.300 0.034 0.000 1.171 47 V CB -1.002 30.830 31.823 0.014 0.000 0.800 47 V HN 0.483 nan 8.190 nan 0.000 0.515 48 T N 1.893 116.466 114.554 0.030 0.000 2.978 48 T HA -0.101 4.250 4.350 0.002 0.000 0.262 48 T C 1.586 176.306 174.700 0.034 0.000 1.063 48 T CA 1.565 63.682 62.100 0.027 0.000 1.140 48 T CB -0.254 68.624 68.868 0.017 0.000 0.886 48 T HN 0.863 nan 8.240 nan 0.000 0.470 49 Q N 0.979 120.801 119.800 0.037 0.000 2.282 49 Q HA 0.334 4.676 4.340 0.002 0.000 0.205 49 Q C 1.630 177.664 176.000 0.055 0.000 0.915 49 Q CA -0.025 55.798 55.803 0.032 0.000 0.949 49 Q CB -0.564 28.185 28.738 0.018 0.000 1.035 49 Q HN 0.377 nan 8.270 nan 0.000 0.484 50 L N 0.357 121.636 121.223 0.093 0.000 2.131 50 L HA -0.179 4.162 4.340 0.002 0.000 0.210 50 L C 2.292 179.258 176.870 0.160 0.000 1.092 50 L CA 1.047 55.997 54.840 0.183 0.000 0.759 50 L CB -0.145 42.011 42.059 0.163 0.000 0.903 50 L HN 0.175 nan 8.230 nan 0.000 0.435 51 K N -0.290 120.162 120.400 0.086 0.000 2.062 51 K HA -0.049 4.272 4.320 0.002 0.000 0.205 51 K C 2.170 178.773 176.600 0.004 0.000 1.051 51 K CA 1.316 57.635 56.287 0.054 0.000 0.941 51 K CB -0.259 32.267 32.500 0.043 0.000 0.719 51 K HN 0.012 nan 8.250 nan 0.000 0.440 52 S N 0.271 115.967 115.700 -0.007 0.000 2.447 52 S HA -0.030 4.442 4.470 0.002 0.000 0.233 52 S C 1.597 176.140 174.600 -0.095 0.000 1.006 52 S CA 1.057 59.233 58.200 -0.039 0.000 0.957 52 S CB -0.174 63.011 63.200 -0.025 0.000 0.773 52 S HN 0.292 nan 8.310 nan 0.000 0.507 53 M N 0.080 119.601 119.600 -0.131 0.000 2.595 53 M HA 0.154 4.635 4.480 0.002 0.000 0.248 53 M C 1.479 177.459 176.300 -0.533 0.000 1.119 53 M CA 0.586 55.697 55.300 -0.315 0.000 1.079 53 M CB 0.162 32.581 32.600 -0.302 0.000 1.472 53 M HN 0.419 nan 8.290 nan 0.000 0.501 54 G N 0.148 108.731 108.800 -0.362 0.000 2.141 54 G HA2 -0.228 3.734 3.960 0.002 0.000 0.231 54 G HA3 -0.228 3.734 3.960 0.002 0.000 0.231 54 G C -0.148 174.561 174.900 -0.319 0.000 0.984 54 G CA -0.653 44.256 45.100 -0.318 0.000 0.660 54 G HN 0.302 nan 8.290 nan 0.000 0.525 55 F N 0.775 120.709 119.950 -0.027 0.000 2.471 55 F HA 0.439 4.967 4.527 0.002 0.000 0.353 55 F C 1.669 177.488 175.800 0.031 0.000 1.113 55 F CA -0.104 57.902 58.000 0.010 0.000 1.262 55 F CB 1.010 40.024 39.000 0.023 0.000 1.146 55 F HN 0.040 nan 8.300 nan 0.000 0.578 56 Q N 1.244 121.203 119.800 0.266 0.000 2.350 56 Q HA 0.205 4.547 4.340 0.002 0.000 0.225 56 Q C 0.127 176.214 176.000 0.145 0.000 0.878 56 Q CA 0.374 56.270 55.803 0.154 0.000 0.935 56 Q CB 1.040 29.847 28.738 0.115 0.000 1.099 56 Q HN 0.630 nan 8.270 nan 0.000 0.527 57 K N -0.076 120.432 120.400 0.180 0.000 2.555 57 K HA 0.573 4.895 4.320 0.002 0.000 0.279 57 K C -1.669 175.007 176.600 0.126 0.000 0.986 57 K CA -0.525 55.841 56.287 0.132 0.000 0.880 57 K CB 2.705 35.268 32.500 0.106 0.000 1.474 57 K HN -0.217 nan 8.250 nan 0.000 0.433 58 V N 2.195 122.177 119.914 0.113 0.000 2.686 58 V HA 0.456 4.577 4.120 0.002 0.000 0.306 58 V C -1.319 174.852 176.094 0.129 0.000 1.065 58 V CA -0.842 61.515 62.300 0.096 0.000 0.894 58 V CB 1.588 33.467 31.823 0.092 0.000 1.004 58 V HN 0.650 nan 8.190 nan 0.000 0.424 59 F N 4.995 124.949 119.950 0.007 0.000 2.361 59 F HA 0.586 5.114 4.527 0.002 0.000 0.364 59 F C 0.306 176.130 175.800 0.040 0.000 1.117 59 F CA -0.867 57.147 58.000 0.023 0.000 1.071 59 F CB 1.005 39.991 39.000 -0.023 0.000 1.188 59 F HN 0.376 nan 8.300 nan 0.000 0.464 60 I N 6.697 127.373 120.570 0.178 0.000 2.357 60 I HA 0.133 4.304 4.170 0.002 0.000 0.300 60 I C 0.694 176.999 176.117 0.313 0.000 1.159 60 I CA 0.049 61.456 61.300 0.179 0.000 1.339 60 I CB 0.350 38.409 38.000 0.098 0.000 1.458 60 I HN 0.735 nan 8.210 nan 0.000 0.577 61 A N 7.310 130.289 122.820 0.265 0.000 2.684 61 A HA 0.463 4.784 4.320 0.002 0.000 0.288 61 A C -0.033 177.472 177.584 -0.132 0.000 1.337 61 A CA -0.152 51.994 52.037 0.183 0.000 0.946 61 A CB -0.061 19.032 19.000 0.155 0.000 1.093 61 A HN 0.618 nan 8.150 nan 0.000 0.543 62 L N 0.626 121.726 121.223 -0.206 0.000 2.334 62 L HA 0.535 4.876 4.340 0.002 0.000 0.273 62 L C -0.810 175.787 176.870 -0.456 0.000 1.013 62 L CA -0.622 54.034 54.840 -0.306 0.000 0.816 62 L CB 1.556 43.552 42.059 -0.105 0.000 1.278 62 L HN 0.387 nan 8.230 nan 0.000 0.431 63 H N 2.651 121.756 119.070 0.059 0.000 2.589 63 H HA 0.721 5.278 4.556 0.002 0.000 0.351 63 H C 0.151 175.497 175.328 0.029 0.000 1.074 63 H CA -0.173 55.901 56.048 0.044 0.000 1.203 63 H CB 1.781 31.573 29.762 0.051 0.000 1.558 63 H HN 0.807 nan 8.280 nan 0.000 0.522 64 G N 1.895 110.771 108.800 0.128 0.000 2.655 64 G HA2 -0.196 3.766 3.960 0.002 0.000 0.680 64 G HA3 -0.196 3.766 3.960 0.002 0.000 0.680 64 G C -0.635 174.286 174.900 0.035 0.000 1.302 64 G CA -1.122 44.022 45.100 0.073 0.000 0.872 64 G HN 0.623 nan 8.290 nan 0.000 0.540 65 R N 0.199 120.716 120.500 0.029 0.000 2.583 65 R HA 0.378 4.719 4.340 0.002 0.000 0.274 65 R C 1.725 178.032 176.300 0.011 0.000 0.998 65 R CA 2.456 58.565 56.100 0.016 0.000 1.081 65 R CB 0.234 30.548 30.300 0.023 0.000 0.940 65 R HN 2.372 nan 8.270 nan 0.000 0.413 66 G N 0.994 109.792 108.800 -0.003 0.000 2.397 66 G HA2 -0.259 3.702 3.960 0.002 0.000 0.211 66 G HA3 -0.259 3.702 3.960 0.002 0.000 0.211 66 G C 0.735 175.620 174.900 -0.025 0.000 1.077 66 G CA 0.019 45.113 45.100 -0.009 0.000 0.649 66 G HN 0.784 nan 8.290 nan 0.000 0.511 67 G N -0.514 108.272 108.800 -0.023 0.000 2.759 67 G HA2 0.460 4.421 3.960 0.002 0.000 0.208 67 G HA3 0.460 4.421 3.960 0.002 0.000 0.208 67 G C 0.988 175.862 174.900 -0.044 0.000 1.076 67 G CA 1.226 46.302 45.100 -0.040 0.000 0.789 67 G HN 0.450 nan 8.290 nan 0.000 0.546 68 E N 0.454 120.640 120.200 -0.023 0.000 2.473 68 E HA 0.089 4.441 4.350 0.002 0.000 0.204 68 E C 0.193 176.771 176.600 -0.035 0.000 0.994 68 E CA -0.054 56.334 56.400 -0.020 0.000 0.945 68 E CB 0.536 30.245 29.700 0.016 0.000 0.990 68 E HN 0.536 nan 8.360 nan 0.000 0.493 69 D N -1.192 119.186 120.400 -0.037 0.000 2.469 69 D HA 0.048 4.690 4.640 0.002 0.000 0.278 69 D C 1.257 177.522 176.300 -0.059 0.000 1.231 69 D CA -0.257 53.718 54.000 -0.043 0.000 1.075 69 D CB -0.138 40.642 40.800 -0.032 0.000 1.121 69 D HN -0.081 nan 8.370 nan 0.000 0.571 70 G N -2.017 106.750 108.800 -0.055 0.000 2.920 70 G HA2 -0.062 3.899 3.960 0.002 0.000 0.208 70 G HA3 -0.062 3.899 3.960 0.002 0.000 0.208 70 G C 1.316 176.175 174.900 -0.068 0.000 1.159 70 G CA 1.013 46.077 45.100 -0.060 0.000 0.784 70 G HN 0.669 nan 8.290 nan 0.000 0.535 71 T N -0.142 114.375 114.554 -0.061 0.000 2.529 71 T HA -0.178 4.173 4.350 0.002 0.000 0.261 71 T C 2.225 176.877 174.700 -0.079 0.000 1.110 71 T CA 1.143 63.209 62.100 -0.055 0.000 1.192 71 T CB -0.657 68.188 68.868 -0.039 0.000 0.864 71 T HN 0.073 nan 8.240 nan 0.000 0.407 72 L N 0.918 122.080 121.223 -0.102 0.000 2.043 72 L HA -0.239 4.102 4.340 0.002 0.000 0.212 72 L C 2.999 179.743 176.870 -0.210 0.000 1.075 72 L CA 2.249 57.010 54.840 -0.132 0.000 0.752 72 L CB -0.673 41.305 42.059 -0.135 0.000 0.891 72 L HN 0.428 nan 8.230 nan 0.000 0.432 73 Q N -0.304 119.308 119.800 -0.313 0.000 2.152 73 Q HA -0.176 4.165 4.340 0.002 0.000 0.206 73 Q C 2.046 177.949 176.000 -0.163 0.000 0.985 73 Q CA 1.817 57.323 55.803 -0.495 0.000 0.863 73 Q CB -0.736 27.753 28.738 -0.415 0.000 0.904 73 Q HN 0.660 nan 8.270 nan 0.000 0.422 74 G N 0.084 108.833 108.800 -0.085 0.000 2.418 74 G HA2 -0.278 3.683 3.960 0.002 0.000 0.217 74 G HA3 -0.278 3.683 3.960 0.002 0.000 0.217 74 G C 1.335 176.233 174.900 -0.003 0.000 1.158 74 G CA 0.839 45.928 45.100 -0.017 0.000 0.771 74 G HN 0.276 nan 8.290 nan 0.000 0.545 75 M N 0.095 119.679 119.600 -0.027 0.000 2.126 75 M HA -0.029 4.452 4.480 0.002 0.000 0.259 75 M C 2.641 178.954 176.300 0.021 0.000 1.073 75 M CA 1.464 56.759 55.300 -0.008 0.000 1.103 75 M CB -0.415 32.173 32.600 -0.021 0.000 1.284 75 M HN 0.192 nan 8.290 nan 0.000 0.420 76 L N 0.066 121.296 121.223 0.012 0.000 2.034 76 L HA -0.308 4.033 4.340 0.002 0.000 0.217 76 L C 2.497 179.463 176.870 0.161 0.000 1.077 76 L CA 1.666 56.560 54.840 0.091 0.000 0.769 76 L CB -1.295 40.802 42.059 0.064 0.000 0.890 76 L HN 0.438 nan 8.230 nan 0.000 0.435 77 E N 0.078 120.387 120.200 0.183 0.000 2.110 77 E HA -0.172 4.179 4.350 0.002 0.000 0.193 77 E C 2.287 178.937 176.600 0.083 0.000 0.988 77 E CA 1.154 57.648 56.400 0.157 0.000 0.804 77 E CB -0.120 29.668 29.700 0.146 0.000 0.745 77 E HN 0.570 nan 8.360 nan 0.000 0.458 78 L N -0.309 120.951 121.223 0.063 0.000 2.270 78 L HA 0.028 4.369 4.340 0.002 0.000 0.210 78 L C 2.544 179.439 176.870 0.041 0.000 1.104 78 L CA 0.421 55.285 54.840 0.041 0.000 0.804 78 L CB -0.357 41.719 42.059 0.029 0.000 0.937 78 L HN 0.096 nan 8.230 nan 0.000 0.450 79 M N -0.228 119.403 119.600 0.051 0.000 2.156 79 M HA 0.004 4.486 4.480 0.002 0.000 0.264 79 M C 1.458 177.789 176.300 0.053 0.000 1.067 79 M CA 1.561 56.891 55.300 0.051 0.000 1.131 79 M CB -0.233 32.403 32.600 0.061 0.000 1.368 79 M HN 0.468 nan 8.290 nan 0.000 0.416 80 G N 1.158 109.996 108.800 0.063 0.000 2.143 80 G HA2 -0.156 3.806 3.960 0.002 0.000 0.175 80 G HA3 -0.156 3.806 3.960 0.002 0.000 0.175 80 G C -0.275 174.662 174.900 0.062 0.000 1.004 80 G CA -0.546 44.586 45.100 0.053 0.000 0.671 80 G HN 0.322 nan 8.290 nan 0.000 0.512 81 L N 1.461 122.739 121.223 0.092 0.000 2.295 81 L HA 0.547 4.888 4.340 0.002 0.000 0.285 81 L C -1.908 175.035 176.870 0.122 0.000 1.035 81 L CA -2.355 52.551 54.840 0.109 0.000 0.806 81 L CB 1.695 43.835 42.059 0.135 0.000 1.214 81 L HN -0.099 nan 8.230 nan 0.000 0.426 82 P HA 0.244 nan 4.420 nan 0.000 0.277 82 P C -1.599 175.734 177.300 0.056 0.000 1.240 82 P CA -0.196 62.883 63.100 -0.035 0.000 0.798 82 P CB 0.533 32.203 31.700 -0.051 0.000 0.979 83 Y N -2.933 117.362 120.300 -0.009 0.000 2.581 83 Y HA 0.555 5.106 4.550 0.002 0.000 0.345 83 Y C 1.444 177.307 175.900 -0.062 0.000 1.036 83 Y CA -0.874 57.207 58.100 -0.031 0.000 1.042 83 Y CB -0.034 38.418 38.460 -0.013 0.000 1.289 83 Y HN 0.383 nan 8.280 nan 0.000 0.471 84 T N -1.700 112.873 114.554 0.033 0.000 2.821 84 T HA 0.269 4.620 4.350 0.002 0.000 0.267 84 T C 0.836 175.622 174.700 0.143 0.000 1.046 84 T CA 0.935 62.969 62.100 -0.110 0.000 1.139 84 T CB -0.692 67.769 68.868 -0.679 0.000 0.871 84 T HN 0.992 nan 8.240 nan 0.000 0.454 85 G N 0.463 109.462 108.800 0.333 0.000 3.119 85 G HA2 0.523 4.485 3.960 0.002 0.000 0.206 85 G HA3 0.523 4.485 3.960 0.002 0.000 0.206 85 G C -0.687 174.348 174.900 0.225 0.000 1.313 85 G CA -0.711 44.582 45.100 0.322 0.000 1.010 85 G HN 0.299 nan 8.290 nan 0.000 0.578 86 S N -0.110 115.666 115.700 0.126 0.000 2.952 86 S HA 0.211 4.682 4.470 0.002 0.000 0.351 86 S C 1.220 175.905 174.600 0.141 0.000 1.211 86 S CA 0.339 58.568 58.200 0.048 0.000 1.002 86 S CB -0.002 63.174 63.200 -0.040 0.000 0.702 86 S HN 1.004 nan 8.310 nan 0.000 0.495 87 G N 1.911 110.755 108.800 0.074 0.000 2.593 87 G HA2 0.184 4.145 3.960 0.002 0.000 0.279 87 G HA3 0.184 4.145 3.960 0.002 0.000 0.279 87 G C 1.243 176.201 174.900 0.097 0.000 1.329 87 G CA -0.432 44.741 45.100 0.122 0.000 1.036 87 G HN 0.553 nan 8.290 nan 0.000 0.555 88 V N 0.341 120.306 119.914 0.084 0.000 2.255 88 V HA -0.221 3.900 4.120 0.002 0.000 0.247 88 V C 2.763 178.848 176.094 -0.016 0.000 1.051 88 V CA 2.454 64.768 62.300 0.024 0.000 1.018 88 V CB -0.588 31.250 31.823 0.025 0.000 0.641 88 V HN 0.699 nan 8.190 nan 0.000 0.445 89 M N -0.280 119.305 119.600 -0.024 0.000 2.175 89 M HA -0.103 4.378 4.480 0.002 0.000 0.264 89 M C 2.022 178.278 176.300 -0.073 0.000 1.063 89 M CA 2.105 57.376 55.300 -0.048 0.000 1.119 89 M CB -0.255 32.316 32.600 -0.049 0.000 1.377 89 M HN 0.357 nan 8.290 nan 0.000 0.415 90 A N -0.824 121.947 122.820 -0.083 0.000 2.119 90 A HA -0.041 4.280 4.320 0.002 0.000 0.217 90 A C 1.997 179.521 177.584 -0.100 0.000 1.153 90 A CA 1.583 53.548 52.037 -0.120 0.000 0.692 90 A CB -0.426 18.471 19.000 -0.171 0.000 0.799 90 A HN 0.586 nan 8.150 nan 0.000 0.458 91 S N -0.327 115.331 115.700 -0.069 0.000 2.421 91 S HA 0.184 4.656 4.470 0.002 0.000 0.224 91 S C 2.167 176.728 174.600 -0.065 0.000 1.035 91 S CA 0.713 58.878 58.200 -0.059 0.000 0.953 91 S CB -0.116 63.055 63.200 -0.048 0.000 0.810 91 S HN 0.726 nan 8.310 nan 0.000 0.497 92 A N 1.120 123.899 122.820 -0.067 0.000 1.975 92 A HA 0.185 4.506 4.320 0.002 0.000 0.215 92 A C 1.894 179.424 177.584 -0.090 0.000 1.170 92 A CA 0.747 52.744 52.037 -0.067 0.000 0.656 92 A CB -0.399 18.567 19.000 -0.056 0.000 0.821 92 A HN 0.333 nan 8.150 nan 0.000 0.449 93 L N -0.298 120.858 121.223 -0.112 0.000 2.044 93 L HA -0.033 4.308 4.340 0.002 0.000 0.205 93 L C 2.706 179.456 176.870 -0.200 0.000 1.075 93 L CA 2.038 56.782 54.840 -0.161 0.000 0.747 93 L CB -0.896 41.059 42.059 -0.174 0.000 0.903 93 L HN 0.265 nan 8.230 nan 0.000 0.435 94 S N -0.974 114.632 115.700 -0.157 0.000 2.383 94 S HA -0.196 4.275 4.470 0.002 0.000 0.227 94 S C 1.911 176.447 174.600 -0.107 0.000 1.026 94 S CA 1.373 59.492 58.200 -0.134 0.000 0.981 94 S CB -0.288 62.871 63.200 -0.069 0.000 0.818 94 S HN 0.380 nan 8.310 nan 0.000 0.472 95 M N 1.311 120.860 119.600 -0.085 0.000 2.476 95 M HA 0.049 4.530 4.480 0.002 0.000 0.262 95 M C 0.008 176.266 176.300 -0.070 0.000 1.079 95 M CA 0.968 56.235 55.300 -0.056 0.000 1.104 95 M CB 0.257 32.835 32.600 -0.038 0.000 1.409 95 M HN -0.114 nan 8.290 nan 0.000 0.467 96 D N 0.520 120.854 120.400 -0.110 0.000 2.443 96 D HA 0.097 4.738 4.640 0.002 0.000 0.221 96 D C 0.286 176.475 176.300 -0.185 0.000 1.097 96 D CA -0.003 53.925 54.000 -0.120 0.000 0.865 96 D CB 0.787 41.519 40.800 -0.114 0.000 1.034 96 D HN 0.162 nan 8.370 nan 0.000 0.511 97 K N 2.941 123.252 120.400 -0.149 0.000 2.211 97 K HA -0.091 4.230 4.320 0.002 0.000 0.203 97 K C 1.767 178.210 176.600 -0.262 0.000 1.050 97 K CA 0.278 56.456 56.287 -0.182 0.000 0.945 97 K CB 0.268 32.706 32.500 -0.103 0.000 0.732 97 K HN 0.456 nan 8.250 nan 0.000 0.451 98 L N 0.677 121.774 121.223 -0.211 0.000 2.072 98 L HA -0.107 4.234 4.340 0.002 0.000 0.205 98 L C 2.401 179.107 176.870 -0.274 0.000 1.079 98 L CA 1.191 55.890 54.840 -0.235 0.000 0.752 98 L CB 0.044 42.050 42.059 -0.088 0.000 0.906 98 L HN 0.026 nan 8.230 nan 0.000 0.436 99 R N -1.461 118.900 120.500 -0.231 0.000 2.127 99 R HA 0.016 4.357 4.340 0.002 0.000 0.217 99 R C 2.343 178.431 176.300 -0.354 0.000 1.074 99 R CA 0.977 56.941 56.100 -0.226 0.000 0.991 99 R CB -0.052 30.155 30.300 -0.154 0.000 0.895 99 R HN 0.219 nan 8.270 nan 0.000 0.450 100 S N 0.817 116.227 115.700 -0.483 0.000 2.423 100 S HA -0.131 4.340 4.470 0.002 0.000 0.231 100 S C 1.700 175.672 174.600 -1.046 0.000 1.014 100 S CA 1.192 58.877 58.200 -0.860 0.000 0.965 100 S CB 0.036 62.675 63.200 -0.935 0.000 0.785 100 S HN 0.249 nan 8.310 nan 0.000 0.495 101 K N 1.033 121.050 120.400 -0.639 0.000 2.076 101 K HA 0.077 4.398 4.320 0.002 0.000 0.204 101 K C 1.802 178.189 176.600 -0.355 0.000 1.051 101 K CA 0.883 56.890 56.287 -0.466 0.000 0.949 101 K CB -0.140 31.936 32.500 -0.707 0.000 0.726 101 K HN 0.281 nan 8.250 nan 0.000 0.443 102 L N 1.094 122.122 121.223 -0.324 0.000 2.141 102 L HA -0.093 4.248 4.340 0.002 0.000 0.209 102 L C 2.484 179.332 176.870 -0.036 0.000 1.094 102 L CA 0.619 55.394 54.840 -0.108 0.000 0.763 102 L CB -0.439 41.600 42.059 -0.034 0.000 0.908 102 L HN 0.251 nan 8.230 nan 0.000 0.437 103 L N -1.173 119.982 121.223 -0.113 0.000 2.072 103 L HA -0.131 4.210 4.340 0.002 0.000 0.205 103 L C 2.459 179.391 176.870 0.102 0.000 1.079 103 L CA 1.132 55.941 54.840 -0.052 0.000 0.752 103 L CB -0.237 41.731 42.059 -0.152 0.000 0.906 103 L HN 0.235 nan 8.230 nan 0.000 0.436 104 W N 0.569 121.844 121.300 -0.041 0.000 2.381 104 W HA -0.183 4.477 4.660 0.001 0.000 0.301 104 W C 2.738 179.258 176.519 0.000 0.000 1.205 104 W CA 1.443 58.774 57.345 -0.024 0.000 1.285 104 W CB -0.941 28.496 29.460 -0.039 0.000 1.133 104 W HN 0.413 nan 8.180 nan 0.000 0.521 105 Q N -0.164 119.789 119.800 0.254 0.000 2.230 105 Q HA -0.023 4.319 4.340 0.002 0.000 0.202 105 Q C 2.264 178.359 176.000 0.157 0.000 0.963 105 Q CA 2.066 57.988 55.803 0.198 0.000 0.866 105 Q CB -0.679 28.195 28.738 0.227 0.000 0.931 105 Q HN 0.102 nan 8.270 nan 0.000 0.452 106 G N 0.331 109.212 108.800 0.136 0.000 2.418 106 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 106 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 106 G C 1.252 176.207 174.900 0.092 0.000 1.158 106 G CA 0.549 45.709 45.100 0.100 0.000 0.771 106 G HN 0.493 nan 8.290 nan 0.000 0.545 107 A N -0.216 122.669 122.820 0.108 0.000 2.337 107 A HA 0.507 4.829 4.320 0.002 0.000 0.227 107 A C 1.774 179.402 177.584 0.073 0.000 1.259 107 A CA 1.043 53.132 52.037 0.087 0.000 0.870 107 A CB -0.550 18.512 19.000 0.103 0.000 0.927 107 A HN 1.586 nan 8.150 nan 0.000 0.497 108 G N -0.568 108.281 108.800 0.082 0.000 2.221 108 G HA2 -0.182 3.779 3.960 0.002 0.000 0.265 108 G HA3 -0.182 3.779 3.960 0.002 0.000 0.265 108 G C -0.075 174.851 174.900 0.043 0.000 1.041 108 G CA 0.191 45.330 45.100 0.065 0.000 0.807 108 G HN 0.295 nan 8.290 nan 0.000 0.502 109 L N 0.864 122.120 121.223 0.054 0.000 2.395 109 L HA 0.393 4.734 4.340 0.002 0.000 0.269 109 L C -1.329 175.538 176.870 -0.004 0.000 1.133 109 L CA -2.006 52.818 54.840 -0.026 0.000 0.812 109 L CB 0.394 42.384 42.059 -0.116 0.000 1.125 109 L HN 0.034 nan 8.230 nan 0.000 0.452 110 P HA 0.110 nan 4.420 nan 0.000 0.271 110 P C -0.479 176.839 177.300 0.029 0.000 1.380 110 P CA 0.044 63.080 63.100 -0.106 0.000 0.992 110 P CB 0.633 32.132 31.700 -0.335 0.000 1.230 111 V N 3.688 123.738 119.914 0.227 0.000 2.667 111 V HA 0.584 4.705 4.120 0.002 0.000 0.308 111 V C 0.607 176.961 176.094 0.434 0.000 1.048 111 V CA -0.945 61.545 62.300 0.317 0.000 0.928 111 V CB 1.932 33.914 31.823 0.264 0.000 1.004 111 V HN 0.584 nan 8.190 nan 0.000 0.444 112 A N 5.942 128.966 122.820 0.342 0.000 2.371 112 A HA 0.665 4.986 4.320 0.002 0.000 0.257 112 A C -2.533 175.238 177.584 0.313 0.000 1.089 112 A CA -1.380 50.768 52.037 0.185 0.000 0.794 112 A CB 0.002 19.028 19.000 0.044 0.000 1.029 112 A HN 0.655 nan 8.150 nan 0.000 0.488 113 P HA 0.237 nan 4.420 nan 0.000 0.267 113 P C -0.677 176.813 177.300 0.316 0.000 1.205 113 P CA 0.380 63.629 63.100 0.248 0.000 0.765 113 P CB 0.189 31.934 31.700 0.075 0.000 0.828 114 W N 2.441 123.760 121.300 0.030 0.000 3.060 114 W HA 0.775 5.437 4.660 0.002 0.000 0.346 114 W C -2.115 174.417 176.519 0.022 0.000 1.194 114 W CA -1.071 56.288 57.345 0.024 0.000 1.105 114 W CB 0.929 30.407 29.460 0.030 0.000 1.487 114 W HN 0.047 nan 8.180 nan 0.000 0.592 115 V N 2.468 122.316 119.914 -0.111 0.000 2.663 115 V HA 0.545 4.666 4.120 0.002 0.000 0.286 115 V C -0.046 176.111 176.094 0.104 0.000 1.085 115 V CA -0.631 61.559 62.300 -0.183 0.000 0.916 115 V CB 0.529 32.284 31.823 -0.114 0.000 1.039 115 V HN 0.987 nan 8.190 nan 0.000 0.453 116 A N 6.112 129.047 122.820 0.193 0.000 2.351 116 A HA 0.911 5.232 4.320 0.002 0.000 0.257 116 A C -0.665 177.013 177.584 0.157 0.000 1.087 116 A CA -0.059 52.125 52.037 0.246 0.000 0.798 116 A CB 0.563 19.752 19.000 0.315 0.000 1.033 116 A HN 0.791 nan 8.150 nan 0.000 0.488 117 L N 0.841 122.172 121.223 0.180 0.000 2.434 117 L HA 0.574 4.915 4.340 0.002 0.000 0.260 117 L C 0.363 177.442 176.870 0.349 0.000 0.983 117 L CA -0.706 54.281 54.840 0.245 0.000 0.820 117 L CB 2.720 44.938 42.059 0.265 0.000 1.361 117 L HN 0.912 nan 8.230 nan 0.000 0.410 118 T N -2.670 112.055 114.554 0.285 0.000 2.948 118 T HA 0.392 4.743 4.350 0.002 0.000 0.285 118 T C 0.751 175.430 174.700 -0.035 0.000 1.019 118 T CA -0.665 61.547 62.100 0.186 0.000 1.013 118 T CB 2.122 71.042 68.868 0.086 0.000 1.117 118 T HN 0.668 nan 8.240 nan 0.000 0.533 119 R N 0.058 120.356 120.500 -0.337 0.000 2.090 119 R HA 0.039 4.380 4.340 0.002 0.000 0.228 119 R C 2.495 178.639 176.300 -0.260 0.000 1.110 119 R CA 1.282 56.934 56.100 -0.746 0.000 0.973 119 R CB -0.913 29.020 30.300 -0.611 0.000 0.869 119 R HN 0.824 nan 8.270 nan 0.000 0.440 120 A N 1.036 123.782 122.820 -0.124 0.000 1.972 120 A HA -0.173 4.148 4.320 0.002 0.000 0.219 120 A C 1.685 179.257 177.584 -0.021 0.000 1.169 120 A CA 1.538 53.539 52.037 -0.061 0.000 0.635 120 A CB -0.272 18.707 19.000 -0.034 0.000 0.810 120 A HN 0.510 nan 8.150 nan 0.000 0.446 121 E N -1.706 118.510 120.200 0.027 0.000 2.285 121 E HA -0.039 4.312 4.350 0.002 0.000 0.194 121 E C 1.561 178.236 176.600 0.125 0.000 0.997 121 E CA 0.645 57.088 56.400 0.073 0.000 0.845 121 E CB -0.157 29.606 29.700 0.105 0.000 0.782 121 E HN 0.673 nan 8.360 nan 0.000 0.491 122 F N 2.410 122.323 119.950 -0.062 0.000 2.118 122 F HA -0.037 4.491 4.527 0.002 0.000 0.293 122 F C 1.340 177.108 175.800 -0.053 0.000 1.102 122 F CA 1.205 59.181 58.000 -0.041 0.000 1.247 122 F CB 0.108 39.001 39.000 -0.179 0.000 1.017 122 F HN -0.160 nan 8.300 nan 0.000 0.475 123 E N -0.550 119.472 120.200 -0.296 0.000 2.416 123 E HA -0.026 4.325 4.350 0.002 0.000 0.189 123 E C 1.254 177.730 176.600 -0.207 0.000 1.091 123 E CA 0.088 56.283 56.400 -0.341 0.000 0.889 123 E CB 0.142 29.717 29.700 -0.208 0.000 1.015 123 E HN 0.192 nan 8.360 nan 0.000 0.479 124 K N 0.347 120.655 120.400 -0.154 0.000 2.367 124 K HA 0.207 4.528 4.320 0.002 0.000 0.198 124 K C 0.348 176.901 176.600 -0.077 0.000 1.132 124 K CA 0.694 56.928 56.287 -0.088 0.000 0.941 124 K CB 1.305 33.780 32.500 -0.042 0.000 1.052 124 K HN 0.145 nan 8.250 nan 0.000 0.507 125 G N 1.829 110.583 108.800 -0.078 0.000 2.607 125 G HA2 -0.093 3.868 3.960 0.002 0.000 0.613 125 G HA3 -0.093 3.868 3.960 0.002 0.000 0.613 125 G C -0.680 174.228 174.900 0.013 0.000 1.099 125 G CA -0.380 44.694 45.100 -0.044 0.000 1.280 125 G HN 0.179 nan 8.290 nan 0.000 0.573 126 L N 0.308 121.569 121.223 0.064 0.000 2.628 126 L HA 0.350 4.691 4.340 0.002 0.000 0.292 126 L C 1.195 178.097 176.870 0.053 0.000 1.250 126 L CA 0.028 54.922 54.840 0.090 0.000 0.892 126 L CB -0.154 41.996 42.059 0.153 0.000 1.138 126 L HN 0.444 nan 8.230 nan 0.000 0.502 127 S N 1.533 117.258 115.700 0.041 0.000 2.573 127 S HA -0.063 4.408 4.470 0.002 0.000 0.297 127 S C 0.822 175.438 174.600 0.026 0.000 1.280 127 S CA -0.037 58.178 58.200 0.025 0.000 1.061 127 S CB 0.131 63.342 63.200 0.019 0.000 0.812 127 S HN 0.784 nan 8.310 nan 0.000 0.500 128 D N 1.928 122.338 120.400 0.018 0.000 2.338 128 D HA 0.014 4.655 4.640 0.002 0.000 0.239 128 D C 0.424 176.731 176.300 0.012 0.000 1.095 128 D CA 0.384 54.393 54.000 0.016 0.000 0.888 128 D CB 0.100 40.906 40.800 0.010 0.000 0.899 128 D HN 0.309 nan 8.370 nan 0.000 0.525 129 K N -0.332 120.075 120.400 0.012 0.000 2.477 129 K HA 0.135 4.456 4.320 0.002 0.000 0.208 129 K C 1.269 177.872 176.600 0.006 0.000 1.117 129 K CA 0.005 56.297 56.287 0.007 0.000 1.039 129 K CB 0.865 33.368 32.500 0.005 0.000 0.937 129 K HN -0.060 nan 8.250 nan 0.000 0.570 130 Q N -0.123 119.686 119.800 0.015 0.000 2.247 130 Q HA 0.278 4.619 4.340 0.002 0.000 0.211 130 Q C 0.745 176.755 176.000 0.016 0.000 0.861 130 Q CA 0.169 55.982 55.803 0.017 0.000 0.949 130 Q CB 0.508 29.267 28.738 0.035 0.000 1.115 130 Q HN 0.177 nan 8.270 nan 0.000 0.507 131 L N -0.714 120.519 121.223 0.016 0.000 2.477 131 L HA 0.220 4.562 4.340 0.002 0.000 0.220 131 L C 2.068 178.939 176.870 0.002 0.000 1.106 131 L CA 0.573 55.422 54.840 0.015 0.000 0.851 131 L CB 0.063 42.134 42.059 0.021 0.000 0.994 131 L HN 0.160 nan 8.230 nan 0.000 0.462 132 A N -0.382 122.436 122.820 -0.002 0.000 1.968 132 A HA -0.108 4.213 4.320 0.002 0.000 0.217 132 A C 2.169 179.742 177.584 -0.019 0.000 1.169 132 A CA 1.094 53.125 52.037 -0.009 0.000 0.638 132 A CB -0.118 18.877 19.000 -0.008 0.000 0.812 132 A HN 0.228 nan 8.150 nan 0.000 0.446 133 E N 0.363 120.549 120.200 -0.024 0.000 2.006 133 E HA -0.085 4.266 4.350 0.002 0.000 0.192 133 E C 1.970 178.543 176.600 -0.044 0.000 0.993 133 E CA 1.044 57.417 56.400 -0.045 0.000 0.808 133 E CB -0.558 29.113 29.700 -0.049 0.000 0.764 133 E HN 0.646 nan 8.360 nan 0.000 0.449 134 I N 0.536 121.090 120.570 -0.027 0.000 2.335 134 I HA -0.222 3.949 4.170 0.002 0.000 0.251 134 I C 2.208 178.318 176.117 -0.011 0.000 1.129 134 I CA 1.028 62.318 61.300 -0.017 0.000 1.402 134 I CB -0.179 37.821 38.000 0.000 0.000 1.069 134 I HN -0.035 nan 8.210 nan 0.000 0.424 135 S N -0.121 115.573 115.700 -0.010 0.000 2.593 135 S HA 0.236 4.708 4.470 0.002 0.000 0.217 135 S C 1.588 176.182 174.600 -0.011 0.000 0.966 135 S CA 0.527 58.722 58.200 -0.008 0.000 0.914 135 S CB 0.050 63.247 63.200 -0.005 0.000 0.776 135 S HN 0.427 nan 8.310 nan 0.000 0.523 136 A N 0.314 123.123 122.820 -0.017 0.000 2.345 136 A HA 0.443 4.764 4.320 0.002 0.000 0.225 136 A C 1.467 179.040 177.584 -0.018 0.000 1.243 136 A CA -0.074 51.952 52.037 -0.019 0.000 0.875 136 A CB -0.119 18.865 19.000 -0.027 0.000 0.929 136 A HN 0.524 nan 8.150 nan 0.000 0.502 137 L N -1.538 119.677 121.223 -0.014 0.000 2.463 137 L HA 0.311 4.652 4.340 0.002 0.000 0.219 137 L C 1.336 178.211 176.870 0.008 0.000 1.088 137 L CA 0.830 55.667 54.840 -0.005 0.000 0.849 137 L CB -0.215 41.843 42.059 -0.001 0.000 1.012 137 L HN 0.594 nan 8.230 nan 0.000 0.468 138 G N 1.197 110.001 108.800 0.006 0.000 2.610 138 G HA2 -0.163 3.798 3.960 0.002 0.000 0.304 138 G HA3 -0.163 3.798 3.960 0.002 0.000 0.304 138 G C -1.093 173.813 174.900 0.009 0.000 1.309 138 G CA -0.222 44.883 45.100 0.009 0.000 0.906 138 G HN 0.217 nan 8.290 nan 0.000 0.521 139 L N -1.218 120.008 121.223 0.004 0.000 2.410 139 L HA 0.912 5.254 4.340 0.002 0.000 0.270 139 L C -1.972 174.884 176.870 -0.024 0.000 0.983 139 L CA -1.653 53.175 54.840 -0.020 0.000 0.822 139 L CB 2.279 44.316 42.059 -0.037 0.000 1.285 139 L HN 0.709 nan 8.230 nan 0.000 0.409 140 P HA 0.545 nan 4.420 nan 0.000 0.312 140 P C -1.082 176.237 177.300 0.032 0.000 1.308 140 P CA -0.489 62.538 63.100 -0.120 0.000 0.743 140 P CB 1.565 33.028 31.700 -0.396 0.000 1.364 141 V N -3.163 116.767 119.914 0.028 0.000 3.012 141 V HA 0.602 4.723 4.120 0.002 0.000 0.307 141 V C -1.057 175.113 176.094 0.127 0.000 1.166 141 V CA -0.951 61.418 62.300 0.116 0.000 0.974 141 V CB 1.800 33.654 31.823 0.053 0.000 1.040 141 V HN 0.548 nan 8.190 nan 0.000 0.428 142 I N 4.187 124.884 120.570 0.210 0.000 2.362 142 I HA 0.662 4.833 4.170 0.002 0.000 0.289 142 I C -0.809 175.324 176.117 0.027 0.000 0.994 142 I CA -0.812 60.574 61.300 0.145 0.000 1.158 142 I CB 1.683 39.829 38.000 0.244 0.000 1.315 142 I HN 0.674 nan 8.210 nan 0.000 0.451 143 V N 8.459 128.346 119.914 -0.043 0.000 2.407 143 V HA 0.435 4.556 4.120 0.002 0.000 0.278 143 V C -0.117 175.917 176.094 -0.100 0.000 1.037 143 V CA -0.381 61.867 62.300 -0.086 0.000 0.900 143 V CB 1.391 33.139 31.823 -0.126 0.000 0.983 143 V HN 0.733 nan 8.190 nan 0.000 0.459 144 K N 5.788 126.131 120.400 -0.096 0.000 2.502 144 K HA 0.621 4.942 4.320 0.002 0.000 0.257 144 K C -3.284 173.266 176.600 -0.085 0.000 0.938 144 K CA -2.169 54.074 56.287 -0.074 0.000 0.819 144 K CB 2.876 35.357 32.500 -0.031 0.000 1.333 144 K HN 0.273 nan 8.250 nan 0.000 0.434 145 P HA -0.012 nan 4.420 nan 0.000 0.267 145 P C 0.533 177.828 177.300 -0.009 0.000 1.209 145 P CA -0.007 63.084 63.100 -0.015 0.000 0.763 145 P CB 1.377 33.103 31.700 0.044 0.000 0.816 146 S N 4.017 119.715 115.700 -0.002 0.000 2.359 146 S HA -0.185 4.286 4.470 0.002 0.000 0.223 146 S C 0.975 175.568 174.600 -0.012 0.000 1.039 146 S CA 1.282 59.477 58.200 -0.008 0.000 1.042 146 S CB -0.282 62.925 63.200 0.013 0.000 0.915 146 S HN 0.394 nan 8.310 nan 0.000 0.439 147 R N 0.758 121.264 120.500 0.010 0.000 2.935 147 R HA 0.385 4.726 4.340 0.002 0.000 0.354 147 R C -0.626 175.684 176.300 0.016 0.000 1.206 147 R CA -0.196 55.907 56.100 0.006 0.000 1.082 147 R CB 0.422 30.730 30.300 0.012 0.000 1.431 147 R HN 0.257 nan 8.270 nan 0.000 0.582 148 E N 0.414 120.621 120.200 0.011 0.000 2.299 148 E HA 0.652 5.003 4.350 0.002 0.000 0.260 148 E C -0.027 176.585 176.600 0.020 0.000 0.944 148 E CA -0.737 55.668 56.400 0.008 0.000 0.815 148 E CB 2.123 31.807 29.700 -0.027 0.000 1.252 148 E HN 0.311 nan 8.360 nan 0.000 0.418 149 G N -1.243 107.576 108.800 0.032 0.000 2.798 149 G HA2 0.434 4.395 3.960 0.002 0.000 0.286 149 G HA3 0.434 4.395 3.960 0.002 0.000 0.286 149 G C -0.843 174.100 174.900 0.072 0.000 1.389 149 G CA -0.249 44.878 45.100 0.046 0.000 0.894 149 G HN 0.511 nan 8.290 nan 0.000 0.488 150 S N -0.884 114.856 115.700 0.068 0.000 3.581 150 S HA -0.226 4.246 4.470 0.002 0.000 0.354 150 S C 0.941 175.617 174.600 0.126 0.000 1.059 150 S CA 1.081 59.340 58.200 0.098 0.000 1.060 150 S CB -1.826 61.547 63.200 0.288 0.000 0.908 150 S HN 1.995 nan 8.310 nan 0.000 0.475 151 S N -1.262 114.489 115.700 0.085 0.000 3.550 151 S HA -0.171 4.300 4.470 0.002 0.000 0.372 151 S C 0.299 175.012 174.600 0.188 0.000 0.966 151 S CA 0.753 59.051 58.200 0.164 0.000 1.229 151 S CB -1.138 62.149 63.200 0.145 0.000 0.917 151 S HN 0.794 nan 8.310 nan 0.000 0.496 152 V N 0.047 120.010 119.914 0.083 0.000 2.539 152 V HA 0.684 4.805 4.120 0.002 0.000 0.292 152 V C 1.674 177.707 176.094 -0.102 0.000 1.045 152 V CA 0.325 62.587 62.300 -0.063 0.000 0.945 152 V CB 1.132 32.821 31.823 -0.223 0.000 0.993 152 V HN 1.016 nan 8.190 nan 0.000 0.464 153 G N 3.592 112.360 108.800 -0.053 0.000 2.228 153 G HA2 -0.268 3.693 3.960 0.002 0.000 0.270 153 G HA3 -0.268 3.693 3.960 0.002 0.000 0.270 153 G C 0.354 175.301 174.900 0.078 0.000 0.976 153 G CA 0.552 45.733 45.100 0.134 0.000 0.636 153 G HN 0.554 nan 8.290 nan 0.000 0.542 154 M N 0.434 120.079 119.600 0.076 0.000 2.252 154 M HA 0.475 4.956 4.480 0.002 0.000 0.333 154 M C 0.426 176.715 176.300 -0.017 0.000 1.111 154 M CA 0.747 56.053 55.300 0.010 0.000 1.140 154 M CB 1.206 33.822 32.600 0.026 0.000 1.538 154 M HN 0.181 nan 8.290 nan 0.000 0.448 155 S N 1.525 117.137 115.700 -0.147 0.000 2.626 155 S HA 0.243 4.715 4.470 0.002 0.000 0.275 155 S C -0.964 173.521 174.600 -0.193 0.000 1.175 155 S CA -0.901 57.223 58.200 -0.128 0.000 0.982 155 S CB 1.390 64.560 63.200 -0.050 0.000 1.093 155 S HN 0.673 nan 8.310 nan 0.000 0.472 156 K N 3.126 123.376 120.400 -0.251 0.000 2.276 156 K HA 0.513 4.834 4.320 0.002 0.000 0.283 156 K C -0.571 175.910 176.600 -0.198 0.000 1.044 156 K CA -0.363 55.766 56.287 -0.264 0.000 0.944 156 K CB 0.943 33.152 32.500 -0.484 0.000 1.012 156 K HN 0.421 nan 8.250 nan 0.000 0.472 157 V N 5.061 124.869 119.914 -0.176 0.000 2.349 157 V HA 0.391 4.512 4.120 0.002 0.000 0.284 157 V C -1.265 174.741 176.094 -0.147 0.000 1.014 157 V CA -0.593 61.631 62.300 -0.128 0.000 0.826 157 V CB 1.487 33.263 31.823 -0.078 0.000 1.009 157 V HN 0.480 nan 8.190 nan 0.000 0.431 158 V N 6.043 125.864 119.914 -0.156 0.000 2.311 158 V HA 0.937 5.058 4.120 0.002 0.000 0.275 158 V C 0.478 176.518 176.094 -0.089 0.000 1.022 158 V CA 0.127 62.337 62.300 -0.151 0.000 0.830 158 V CB 0.141 31.845 31.823 -0.199 0.000 1.012 158 V HN 2.148 nan 8.190 nan 0.000 0.452 159 A N 3.987 126.767 122.820 -0.067 0.000 2.435 159 A HA 0.000 4.321 4.320 0.002 0.000 0.686 159 A C 0.802 178.369 177.584 -0.029 0.000 0.138 159 A CA -0.202 51.811 52.037 -0.041 0.000 0.024 159 A CB -0.522 18.456 19.000 -0.037 0.000 3.974 159 A HN 0.698 nan 8.150 nan 0.000 0.548 160 E N 1.394 121.584 120.200 -0.017 0.000 2.160 160 E HA -0.247 4.105 4.350 0.002 0.000 0.195 160 E C 1.591 178.193 176.600 0.004 0.000 0.991 160 E CA 1.909 58.307 56.400 -0.004 0.000 0.810 160 E CB -0.334 29.366 29.700 0.001 0.000 0.742 160 E HN 0.949 nan 8.360 nan 0.000 0.466 161 N N 0.467 119.167 118.700 0.000 0.000 2.520 161 N HA -0.047 4.695 4.740 0.002 0.000 0.185 161 N C 1.360 176.874 175.510 0.007 0.000 1.068 161 N CA 1.124 54.178 53.050 0.006 0.000 0.911 161 N CB 0.043 38.531 38.487 0.001 0.000 0.961 161 N HN 0.073 nan 8.380 nan 0.000 0.446 162 A N -0.429 122.388 122.820 -0.004 0.000 2.348 162 A HA 0.329 4.650 4.320 0.002 0.000 0.224 162 A C 1.698 179.279 177.584 -0.006 0.000 1.227 162 A CA -0.386 51.647 52.037 -0.008 0.000 0.885 162 A CB -0.234 18.749 19.000 -0.028 0.000 0.933 162 A HN 0.295 nan 8.150 nan 0.000 0.506 163 L N -0.294 120.931 121.223 0.004 0.000 2.049 163 L HA -0.087 4.255 4.340 0.002 0.000 0.203 163 L C 2.319 179.208 176.870 0.032 0.000 1.074 163 L CA 2.491 57.333 54.840 0.003 0.000 0.749 163 L CB -0.661 41.404 42.059 0.010 0.000 0.907 163 L HN 0.536 nan 8.230 nan 0.000 0.439 164 Q N -0.481 119.374 119.800 0.091 0.000 2.118 164 Q HA -0.306 4.035 4.340 0.002 0.000 0.211 164 Q C 1.692 177.803 176.000 0.185 0.000 0.998 164 Q CA 2.554 58.476 55.803 0.198 0.000 0.872 164 Q CB -0.258 28.587 28.738 0.178 0.000 0.925 164 Q HN 0.625 nan 8.270 nan 0.000 0.414 165 D N -0.505 119.957 120.400 0.103 0.000 2.149 165 D HA -0.068 4.573 4.640 0.002 0.000 0.201 165 D C 1.753 178.068 176.300 0.025 0.000 0.972 165 D CA 1.164 55.211 54.000 0.079 0.000 0.835 165 D CB -0.182 40.650 40.800 0.054 0.000 0.966 165 D HN 0.410 nan 8.370 nan 0.000 0.476 166 A N 0.801 123.613 122.820 -0.014 0.000 1.940 166 A HA -0.137 4.184 4.320 0.002 0.000 0.219 166 A C 2.365 179.867 177.584 -0.136 0.000 1.176 166 A CA 0.965 52.965 52.037 -0.061 0.000 0.631 166 A CB -0.691 18.265 19.000 -0.072 0.000 0.814 166 A HN 0.201 nan 8.150 nan 0.000 0.446 167 L N -1.647 119.459 121.223 -0.194 0.000 2.131 167 L HA -0.070 4.271 4.340 0.002 0.000 0.206 167 L C 2.717 179.362 176.870 -0.376 0.000 1.087 167 L CA 1.180 55.740 54.840 -0.466 0.000 0.767 167 L CB -0.387 41.307 42.059 -0.608 0.000 0.917 167 L HN 0.389 nan 8.230 nan 0.000 0.441 168 R N 0.357 120.828 120.500 -0.048 0.000 2.083 168 R HA -0.213 4.128 4.340 0.002 0.000 0.237 168 R C 2.346 178.708 176.300 0.103 0.000 1.137 168 R CA 1.615 57.825 56.100 0.184 0.000 0.951 168 R CB -0.321 30.126 30.300 0.246 0.000 0.851 168 R HN 0.291 nan 8.270 nan 0.000 0.434 169 L N 0.037 121.277 121.223 0.029 0.000 1.943 169 L HA -0.209 4.132 4.340 0.002 0.000 0.215 169 L C 2.404 179.289 176.870 0.025 0.000 1.074 169 L CA 1.865 56.718 54.840 0.023 0.000 0.759 169 L CB -0.627 41.452 42.059 0.032 0.000 0.888 169 L HN 0.350 nan 8.230 nan 0.000 0.433 170 A N -0.394 122.397 122.820 -0.048 0.000 1.958 170 A HA -0.295 4.026 4.320 0.002 0.000 0.221 170 A C 1.950 179.506 177.584 -0.046 0.000 1.178 170 A CA 2.097 54.086 52.037 -0.080 0.000 0.642 170 A CB -1.063 17.754 19.000 -0.305 0.000 0.816 170 A HN 0.533 nan 8.150 nan 0.000 0.453 171 F N 0.420 120.326 119.950 -0.072 0.000 2.365 171 F HA -0.100 4.428 4.527 0.002 0.000 0.300 171 F C 2.441 178.209 175.800 -0.054 0.000 1.090 171 F CA 1.207 59.163 58.000 -0.073 0.000 1.408 171 F CB -0.529 38.388 39.000 -0.138 0.000 1.060 171 F HN 0.445 nan 8.300 nan 0.000 0.534 172 Q N -1.604 118.226 119.800 0.049 0.000 2.482 172 Q HA -0.071 4.270 4.340 0.002 0.000 0.209 172 Q C 0.612 176.423 176.000 -0.315 0.000 0.961 172 Q CA 0.965 56.682 55.803 -0.144 0.000 0.945 172 Q CB -0.288 28.297 28.738 -0.255 0.000 1.012 172 Q HN 0.567 nan 8.270 nan 0.000 0.515 173 H N -1.022 118.105 119.070 0.095 0.000 3.241 173 H HA 0.262 4.819 4.556 0.002 0.000 0.260 173 H C -0.470 174.907 175.328 0.082 0.000 1.084 173 H CA -0.248 55.842 56.048 0.069 0.000 1.203 173 H CB 1.086 30.875 29.762 0.045 0.000 1.524 173 H HN -0.004 nan 8.280 nan 0.000 0.521 174 D N -0.687 119.843 120.400 0.216 0.000 2.742 174 D HA 0.007 4.648 4.640 0.002 0.000 0.262 174 D C -0.321 176.161 176.300 0.303 0.000 1.240 174 D CA -0.268 53.852 54.000 0.200 0.000 0.752 174 D CB 1.338 42.233 40.800 0.159 0.000 1.290 174 D HN 0.261 nan 8.370 nan 0.000 0.420 175 E N -0.205 120.126 120.200 0.217 0.000 2.472 175 E HA 0.210 4.561 4.350 0.002 0.000 0.196 175 E C -0.116 176.648 176.600 0.273 0.000 1.033 175 E CA 0.081 56.579 56.400 0.164 0.000 0.886 175 E CB 0.944 30.672 29.700 0.046 0.000 0.944 175 E HN 0.194 nan 8.360 nan 0.000 0.492 176 E N 1.026 121.400 120.200 0.291 0.000 2.218 176 E HA 0.428 4.779 4.350 0.002 0.000 0.263 176 E C -1.523 175.189 176.600 0.186 0.000 0.879 176 E CA -0.618 55.929 56.400 0.245 0.000 0.762 176 E CB 2.421 32.200 29.700 0.133 0.000 1.166 176 E HN -0.117 nan 8.360 nan 0.000 0.415 177 V N 3.933 123.923 119.914 0.128 0.000 2.876 177 V HA 0.419 4.540 4.120 0.002 0.000 0.312 177 V C -1.187 174.890 176.094 -0.028 0.000 1.085 177 V CA -1.053 61.182 62.300 -0.109 0.000 0.945 177 V CB 1.765 33.215 31.823 -0.622 0.000 1.017 177 V HN 0.422 nan 8.190 nan 0.000 0.428 178 L N 4.080 125.289 121.223 -0.023 0.000 2.313 178 L HA 0.682 5.023 4.340 0.002 0.000 0.283 178 L C -0.503 176.391 176.870 0.040 0.000 1.013 178 L CA -0.861 54.026 54.840 0.077 0.000 0.816 178 L CB 0.705 42.813 42.059 0.082 0.000 1.236 178 L HN 0.382 nan 8.230 nan 0.000 0.419 179 I N 3.253 123.877 120.570 0.091 0.000 2.330 179 I HA 0.484 4.655 4.170 0.002 0.000 0.289 179 I C 0.143 176.340 176.117 0.133 0.000 1.001 179 I CA -0.229 61.104 61.300 0.056 0.000 1.193 179 I CB 1.582 39.593 38.000 0.019 0.000 1.345 179 I HN 0.891 nan 8.210 nan 0.000 0.461 180 E N 5.334 125.604 120.200 0.117 0.000 2.416 180 E HA 0.448 4.799 4.350 0.002 0.000 0.273 180 E C -1.028 175.641 176.600 0.115 0.000 0.935 180 E CA -1.231 55.256 56.400 0.146 0.000 0.784 180 E CB 2.112 31.917 29.700 0.175 0.000 1.301 180 E HN 0.359 nan 8.360 nan 0.000 0.454 181 K N 1.319 121.776 120.400 0.096 0.000 2.436 181 K HA -0.027 4.295 4.320 0.002 0.000 0.275 181 K C -0.819 175.846 176.600 0.108 0.000 0.999 181 K CA -0.410 55.927 56.287 0.082 0.000 0.980 181 K CB 0.570 33.077 32.500 0.012 0.000 0.919 181 K HN 0.559 nan 8.250 nan 0.000 0.484 182 W N 7.341 128.615 121.300 -0.044 0.000 2.311 182 W HA 0.199 4.860 4.660 0.001 0.000 0.310 182 W C -1.165 175.326 176.519 -0.047 0.000 1.274 182 W CA -0.745 56.577 57.345 -0.038 0.000 1.215 182 W CB 0.429 29.869 29.460 -0.032 0.000 1.227 182 W HN 0.447 nan 8.180 nan 0.000 0.523 183 L N 5.999 126.987 121.223 -0.391 0.000 2.260 183 L HA 0.073 4.414 4.340 0.002 0.000 0.289 183 L C 0.800 177.496 176.870 -0.290 0.000 1.057 183 L CA -0.107 54.553 54.840 -0.300 0.000 0.811 183 L CB 1.227 43.122 42.059 -0.273 0.000 1.184 183 L HN 0.338 nan 8.230 nan 0.000 0.429 184 S N 2.674 118.344 115.700 -0.051 0.000 3.158 184 S HA 0.650 5.121 4.470 0.002 0.000 0.215 184 S C 0.051 174.670 174.600 0.032 0.000 1.359 184 S CA -0.411 57.821 58.200 0.054 0.000 0.974 184 S CB -0.062 63.216 63.200 0.130 0.000 1.336 184 S HN 0.862 nan 8.310 nan 0.000 0.488 185 G N 3.265 112.071 108.800 0.010 0.000 2.601 185 G HA2 0.518 4.480 3.960 0.002 0.000 0.291 185 G HA3 0.518 4.480 3.960 0.002 0.000 0.291 185 G C -3.462 171.469 174.900 0.052 0.000 1.456 185 G CA -0.982 44.151 45.100 0.056 0.000 0.804 185 G HN 0.291 nan 8.290 nan 0.000 0.499 186 P HA 0.163 nan 4.420 nan 0.000 0.270 186 P C -0.446 176.738 177.300 -0.192 0.000 1.221 186 P CA 0.120 63.152 63.100 -0.114 0.000 0.788 186 P CB 0.685 32.304 31.700 -0.136 0.000 0.904 187 E N 0.753 120.644 120.200 -0.516 0.000 2.171 187 E HA 0.489 4.840 4.350 0.002 0.000 0.271 187 E C -1.357 174.818 176.600 -0.709 0.000 0.916 187 E CA -0.476 55.703 56.400 -0.368 0.000 0.774 187 E CB 0.475 30.030 29.700 -0.242 0.000 1.128 187 E HN 0.182 nan 8.360 nan 0.000 0.403 188 F N 1.233 121.185 119.950 0.003 0.000 2.593 188 F HA 0.535 5.063 4.527 0.002 0.000 0.320 188 F C 0.160 175.947 175.800 -0.021 0.000 1.060 188 F CA -0.813 57.180 58.000 -0.012 0.000 0.940 188 F CB 2.465 41.450 39.000 -0.025 0.000 1.268 188 F HN 0.259 nan 8.300 nan 0.000 0.475 189 T N 1.398 116.045 114.554 0.155 0.000 2.993 189 T HA 0.720 5.072 4.350 0.002 0.000 0.312 189 T C -1.937 172.791 174.700 0.046 0.000 1.115 189 T CA -0.484 61.666 62.100 0.083 0.000 1.027 189 T CB 1.109 70.028 68.868 0.085 0.000 1.116 189 T HN 0.452 nan 8.240 nan 0.000 0.464 190 V N 3.036 122.942 119.914 -0.013 0.000 2.735 190 V HA 0.933 5.054 4.120 0.002 0.000 0.310 190 V C 0.104 176.148 176.094 -0.084 0.000 1.061 190 V CA -1.068 61.192 62.300 -0.066 0.000 0.913 190 V CB 1.667 33.410 31.823 -0.133 0.000 1.005 190 V HN 1.173 nan 8.190 nan 0.000 0.428 191 A N 4.952 127.720 122.820 -0.087 0.000 2.331 191 A HA 0.878 5.200 4.320 0.002 0.000 0.320 191 A C -0.725 176.760 177.584 -0.165 0.000 1.138 191 A CA -0.565 51.420 52.037 -0.087 0.000 0.790 191 A CB 0.769 19.768 19.000 -0.002 0.000 1.206 191 A HN 0.669 nan 8.150 nan 0.000 0.470 192 I N 2.263 122.682 120.570 -0.252 0.000 2.437 192 I HA 0.464 4.635 4.170 0.002 0.000 0.298 192 I C -0.893 175.159 176.117 -0.108 0.000 0.984 192 I CA -0.571 60.498 61.300 -0.385 0.000 1.214 192 I CB 1.432 38.800 38.000 -1.053 0.000 1.365 192 I HN 0.559 nan 8.210 nan 0.000 0.469 193 L N 5.190 126.362 121.223 -0.086 0.000 2.504 193 L HA 0.640 4.981 4.340 0.002 0.000 0.265 193 L C 0.309 177.192 176.870 0.022 0.000 0.975 193 L CA 0.476 55.339 54.840 0.039 0.000 0.864 193 L CB 1.163 43.238 42.059 0.028 0.000 1.212 193 L HN 0.941 nan 8.230 nan 0.000 0.416 194 G N 3.690 112.549 108.800 0.099 0.000 2.565 194 G HA2 -0.313 3.648 3.960 0.002 0.000 0.295 194 G HA3 -0.313 3.648 3.960 0.002 0.000 0.295 194 G C 0.436 175.399 174.900 0.104 0.000 1.165 194 G CA 0.536 45.700 45.100 0.107 0.000 0.977 194 G HN 0.843 nan 8.290 nan 0.000 0.546 195 E N 1.662 121.895 120.200 0.056 0.000 2.501 195 E HA 0.206 4.557 4.350 0.002 0.000 0.201 195 E C 0.877 177.451 176.600 -0.044 0.000 1.016 195 E CA 0.624 57.049 56.400 0.040 0.000 0.920 195 E CB 0.338 30.084 29.700 0.075 0.000 1.023 195 E HN 0.860 nan 8.360 nan 0.000 0.474 196 E N 2.031 122.195 120.200 -0.061 0.000 2.283 196 E HA 0.405 4.756 4.350 0.002 0.000 0.267 196 E C -0.209 176.306 176.600 -0.141 0.000 1.045 196 E CA -0.878 55.474 56.400 -0.079 0.000 0.884 196 E CB 1.519 31.189 29.700 -0.050 0.000 1.106 196 E HN 0.244 nan 8.360 nan 0.000 0.408 197 I N 1.146 121.638 120.570 -0.130 0.000 2.439 197 I HA 0.328 4.499 4.170 0.002 0.000 0.285 197 I C -1.010 175.048 176.117 -0.099 0.000 1.021 197 I CA -1.168 60.040 61.300 -0.154 0.000 1.091 197 I CB 1.027 38.913 38.000 -0.189 0.000 1.242 197 I HN 0.497 nan 8.210 nan 0.000 0.439 198 L N 6.637 127.810 121.223 -0.083 0.000 2.473 198 L HA 0.426 4.768 4.340 0.002 0.000 0.268 198 L C -1.963 174.881 176.870 -0.042 0.000 1.215 198 L CA -1.602 53.209 54.840 -0.049 0.000 0.823 198 L CB -0.561 41.479 42.059 -0.031 0.000 1.099 198 L HN 0.417 nan 8.230 nan 0.000 0.483 199 P HA -0.023 nan 4.420 nan 0.000 0.266 199 P C -0.734 176.569 177.300 0.004 0.000 1.186 199 P CA -0.073 63.023 63.100 -0.008 0.000 0.767 199 P CB 0.335 32.039 31.700 0.006 0.000 0.820 200 S N 2.136 117.845 115.700 0.015 0.000 2.564 200 S HA 0.402 4.874 4.470 0.002 0.000 0.278 200 S C 0.108 174.768 174.600 0.100 0.000 1.333 200 S CA -0.547 57.681 58.200 0.048 0.000 1.048 200 S CB 0.096 63.324 63.200 0.046 0.000 0.900 200 S HN 0.243 nan 8.310 nan 0.000 0.505 201 I N 2.013 122.654 120.570 0.119 0.000 2.436 201 I HA 0.431 4.602 4.170 0.002 0.000 0.289 201 I C 0.239 176.421 176.117 0.109 0.000 1.010 201 I CA -0.553 60.820 61.300 0.122 0.000 1.098 201 I CB 1.659 39.715 38.000 0.093 0.000 1.266 201 I HN 0.611 nan 8.210 nan 0.000 0.434 202 R N 7.460 128.012 120.500 0.087 0.000 2.295 202 R HA 0.538 4.880 4.340 0.002 0.000 0.324 202 R C -0.963 175.294 176.300 -0.072 0.000 0.968 202 R CA -0.638 55.373 56.100 -0.147 0.000 0.837 202 R CB 0.920 31.102 30.300 -0.195 0.000 1.133 202 R HN 0.524 nan 8.270 nan 0.000 0.450 203 I N 3.290 123.698 120.570 -0.270 0.000 2.440 203 I HA 0.270 4.441 4.170 0.002 0.000 0.294 203 I C -0.259 175.639 176.117 -0.365 0.000 0.995 203 I CA -0.582 60.480 61.300 -0.395 0.000 1.306 203 I CB 1.270 38.829 38.000 -0.735 0.000 1.407 203 I HN 0.606 nan 8.210 nan 0.000 0.501 204 Q N 7.330 126.924 119.800 -0.343 0.000 3.021 204 Q HA 0.418 4.759 4.340 0.002 0.000 0.234 204 Q C -2.753 173.112 176.000 -0.225 0.000 0.930 204 Q CA -1.602 54.084 55.803 -0.195 0.000 0.714 204 Q CB 1.561 30.300 28.738 0.001 0.000 1.325 204 Q HN 0.374 nan 8.270 nan 0.000 0.473 205 P HA 0.095 nan 4.420 nan 0.000 0.275 205 P C 0.056 177.318 177.300 -0.063 0.000 1.228 205 P CA -0.058 62.974 63.100 -0.115 0.000 0.786 205 P CB 1.355 33.043 31.700 -0.021 0.000 0.927 206 S N 0.818 116.488 115.700 -0.050 0.000 2.763 206 S HA 0.317 4.788 4.470 0.002 0.000 0.237 206 S C 0.840 175.436 174.600 -0.005 0.000 0.966 206 S CA 0.060 58.245 58.200 -0.025 0.000 1.017 206 S CB -0.986 62.200 63.200 -0.024 0.000 0.780 206 S HN 0.614 nan 8.310 nan 0.000 0.476 207 G N 1.074 109.876 108.800 0.002 0.000 3.264 207 G HA2 0.444 4.406 3.960 0.002 0.000 0.168 207 G HA3 0.444 4.406 3.960 0.002 0.000 0.168 207 G C 0.642 175.591 174.900 0.082 0.000 1.145 207 G CA 0.194 45.306 45.100 0.020 0.000 0.855 207 G HN 0.338 nan 8.290 nan 0.000 0.629 208 T N -1.273 113.364 114.554 0.139 0.000 3.010 208 T HA 0.325 4.677 4.350 0.002 0.000 0.252 208 T C 0.353 175.378 174.700 0.541 0.000 1.047 208 T CA 1.121 63.403 62.100 0.303 0.000 1.140 208 T CB -0.254 68.831 68.868 0.362 0.000 0.885 208 T HN 0.842 nan 8.240 nan 0.000 0.464 209 F N -1.411 118.686 119.950 0.245 0.000 2.686 209 F HA 0.600 5.128 4.527 0.002 0.000 0.311 209 F C -1.379 174.544 175.800 0.205 0.000 1.128 209 F CA -2.611 55.537 58.000 0.248 0.000 0.946 209 F CB 0.618 39.824 39.000 0.343 0.000 1.336 209 F HN -0.186 nan 8.300 nan 0.000 0.457 210 Y N 3.576 123.849 120.300 -0.045 0.000 2.518 210 Y HA 0.222 4.773 4.550 0.002 0.000 0.337 210 Y C 0.117 175.800 175.900 -0.362 0.000 1.261 210 Y CA -1.250 56.736 58.100 -0.189 0.000 1.856 210 Y CB -1.414 36.999 38.460 -0.078 0.000 1.798 210 Y HN 0.709 nan 8.280 nan 0.000 0.440 211 D N -0.510 119.474 120.400 -0.693 0.000 2.398 211 D HA -0.063 4.578 4.640 0.002 0.000 0.247 211 D C 1.369 177.425 176.300 -0.406 0.000 1.227 211 D CA -0.306 53.222 54.000 -0.787 0.000 0.980 211 D CB 0.316 40.512 40.800 -1.007 0.000 1.106 211 D HN 0.366 nan 8.370 nan 0.000 0.493 212 Y N -0.460 119.669 120.300 -0.284 0.000 2.102 212 Y HA -0.295 4.256 4.550 0.002 0.000 0.280 212 Y C 2.254 178.031 175.900 -0.205 0.000 1.178 212 Y CA 2.544 60.529 58.100 -0.191 0.000 1.146 212 Y CB -0.058 38.381 38.460 -0.034 0.000 0.968 212 Y HN 0.673 nan 8.280 nan 0.000 0.504 213 E N -0.380 119.836 120.200 0.026 0.000 2.072 213 E HA -0.204 4.147 4.350 0.002 0.000 0.191 213 E C 2.287 178.782 176.600 -0.175 0.000 0.985 213 E CA 0.961 57.358 56.400 -0.006 0.000 0.801 213 E CB -0.318 29.396 29.700 0.023 0.000 0.750 213 E HN 0.557 nan 8.360 nan 0.000 0.452 214 A N 1.558 124.242 122.820 -0.226 0.000 1.877 214 A HA -0.211 4.110 4.320 0.002 0.000 0.216 214 A C 2.032 179.451 177.584 -0.276 0.000 1.186 214 A CA 1.718 53.653 52.037 -0.170 0.000 0.620 214 A CB -0.382 18.565 19.000 -0.089 0.000 0.822 214 A HN 0.150 nan 8.150 nan 0.000 0.443 215 K N -2.072 117.886 120.400 -0.737 0.000 2.147 215 K HA -0.129 4.192 4.320 0.002 0.000 0.205 215 K C 1.340 177.296 176.600 -1.073 0.000 1.049 215 K CA 1.771 57.369 56.287 -1.148 0.000 0.936 215 K CB -0.198 31.221 32.500 -1.802 0.000 0.722 215 K HN 0.723 nan 8.250 nan 0.000 0.446 216 Y N -1.085 118.895 120.300 -0.533 0.000 2.652 216 Y HA 0.209 4.761 4.550 0.002 0.000 0.274 216 Y C 0.369 175.837 175.900 -0.719 0.000 1.148 216 Y CA -0.429 57.258 58.100 -0.688 0.000 1.219 216 Y CB 0.509 38.637 38.460 -0.553 0.000 1.337 216 Y HN -0.199 nan 8.280 nan 0.000 0.490 217 L N 0.575 121.660 121.223 -0.229 0.000 2.709 217 L HA 0.587 4.928 4.340 0.002 0.000 0.236 217 L C -0.232 176.615 176.870 -0.038 0.000 1.266 217 L CA -0.094 54.687 54.840 -0.098 0.000 0.987 217 L CB 1.083 43.151 42.059 0.015 0.000 1.306 217 L HN 0.011 nan 8.230 nan 0.000 0.467 218 S N -0.450 115.247 115.700 -0.004 0.000 2.560 218 S HA 0.341 4.813 4.470 0.002 0.000 0.283 218 S C -0.644 174.053 174.600 0.160 0.000 1.141 218 S CA -0.579 57.654 58.200 0.055 0.000 0.902 218 S CB 1.199 64.402 63.200 0.006 0.000 1.104 218 S HN 0.475 nan 8.310 nan 0.000 0.454 219 D N 2.310 122.777 120.400 0.111 0.000 2.433 219 D HA 0.071 4.712 4.640 0.002 0.000 0.211 219 D C 1.162 177.482 176.300 0.033 0.000 1.114 219 D CA 0.069 54.131 54.000 0.104 0.000 0.837 219 D CB 0.590 41.441 40.800 0.085 0.000 0.984 219 D HN 0.782 nan 8.370 nan 0.000 0.505 220 E N 1.058 121.263 120.200 0.008 0.000 2.158 220 E HA -0.075 4.277 4.350 0.002 0.000 0.191 220 E C 1.111 177.654 176.600 -0.095 0.000 0.982 220 E CA 0.427 56.809 56.400 -0.031 0.000 0.823 220 E CB -0.523 29.164 29.700 -0.023 0.000 0.766 220 E HN -0.118 nan 8.360 nan 0.000 0.468 221 T N 2.254 116.735 114.554 -0.123 0.000 2.778 221 T HA -0.078 4.274 4.350 0.002 0.000 0.282 221 T C -0.076 174.264 174.700 -0.600 0.000 0.983 221 T CA 0.211 62.122 62.100 -0.315 0.000 1.193 221 T CB 0.144 68.882 68.868 -0.218 0.000 0.938 221 T HN 0.010 nan 8.240 nan 0.000 0.523 222 Q N 3.949 123.404 119.800 -0.575 0.000 2.257 222 Q HA 0.277 4.619 4.340 0.002 0.000 0.255 222 Q C -1.222 174.293 176.000 -0.810 0.000 0.920 222 Q CA -0.241 55.201 55.803 -0.602 0.000 0.927 222 Q CB 1.353 29.908 28.738 -0.306 0.000 1.229 222 Q HN 0.705 nan 8.270 nan 0.000 0.433 223 Y N 2.620 122.631 120.300 -0.482 0.000 2.345 223 Y HA 0.385 4.936 4.550 0.002 0.000 0.331 223 Y C -0.628 174.945 175.900 -0.544 0.000 0.959 223 Y CA -0.666 57.212 58.100 -0.370 0.000 1.204 223 Y CB 0.788 39.117 38.460 -0.218 0.000 1.135 223 Y HN 0.374 nan 8.280 nan 0.000 0.477 224 F N 2.696 122.681 119.950 0.058 0.000 2.426 224 F HA 0.566 5.094 4.527 0.002 0.000 0.348 224 F C -0.185 175.642 175.800 0.046 0.000 1.124 224 F CA -0.949 57.071 58.000 0.033 0.000 1.008 224 F CB 1.405 40.402 39.000 -0.004 0.000 1.139 224 F HN 0.434 nan 8.300 nan 0.000 0.452 225 C N 6.862 126.274 119.300 0.187 0.000 2.505 225 C HA 0.668 5.129 4.460 0.002 0.000 0.342 225 C C -2.251 172.800 174.990 0.101 0.000 1.121 225 C CA -1.815 57.277 59.018 0.124 0.000 1.306 225 C CB 0.378 28.161 27.740 0.072 0.000 1.897 225 C HN 0.693 nan 8.230 nan 0.000 0.446 226 P HA 0.266 nan 4.420 nan 0.000 0.296 226 P C 0.691 178.079 177.300 0.147 0.000 1.295 226 P CA 0.059 63.217 63.100 0.097 0.000 0.754 226 P CB 0.465 32.203 31.700 0.063 0.000 1.311 227 A N -0.773 122.144 122.820 0.162 0.000 2.121 227 A HA 0.228 4.549 4.320 0.002 0.000 0.218 227 A C 1.552 179.220 177.584 0.140 0.000 1.154 227 A CA 1.256 53.426 52.037 0.221 0.000 0.679 227 A CB -1.692 17.523 19.000 0.359 0.000 0.795 227 A HN 0.812 nan 8.150 nan 0.000 0.458 228 G N -1.799 107.059 108.800 0.096 0.000 2.221 228 G HA2 -0.187 3.774 3.960 0.002 0.000 0.265 228 G HA3 -0.187 3.774 3.960 0.002 0.000 0.265 228 G C -0.066 174.858 174.900 0.040 0.000 1.041 228 G CA 0.442 45.570 45.100 0.047 0.000 0.807 228 G HN 0.715 nan 8.290 nan 0.000 0.502 229 L N 0.539 121.801 121.223 0.065 0.000 2.357 229 L HA 0.573 4.914 4.340 0.002 0.000 0.273 229 L C 0.904 177.790 176.870 0.027 0.000 1.080 229 L CA -0.737 54.138 54.840 0.058 0.000 0.803 229 L CB 0.666 42.774 42.059 0.082 0.000 1.174 229 L HN 0.331 nan 8.230 nan 0.000 0.443 230 E N 2.893 123.102 120.200 0.015 0.000 2.415 230 E HA 0.053 4.404 4.350 0.002 0.000 0.262 230 E C 0.454 177.055 176.600 0.003 0.000 1.038 230 E CA 0.303 56.705 56.400 0.004 0.000 0.921 230 E CB 0.554 30.251 29.700 -0.004 0.000 0.950 230 E HN 0.748 nan 8.360 nan 0.000 0.438 231 A N 2.488 125.307 122.820 -0.002 0.000 2.276 231 A HA -0.122 4.199 4.320 0.002 0.000 0.205 231 A C 1.864 179.443 177.584 -0.009 0.000 1.234 231 A CA 1.208 53.242 52.037 -0.006 0.000 0.797 231 A CB -0.305 18.691 19.000 -0.007 0.000 0.769 231 A HN 0.485 nan 8.150 nan 0.000 0.491 232 S N -0.981 114.715 115.700 -0.006 0.000 2.541 232 S HA -0.052 4.419 4.470 0.002 0.000 0.219 232 S C 1.936 176.539 174.600 0.006 0.000 1.025 232 S CA 0.796 58.992 58.200 -0.007 0.000 0.917 232 S CB -0.214 62.978 63.200 -0.013 0.000 0.859 232 S HN 0.624 nan 8.310 nan 0.000 0.584 233 Q N 0.801 120.612 119.800 0.018 0.000 2.170 233 Q HA -0.102 4.239 4.340 0.002 0.000 0.203 233 Q C 1.967 178.022 176.000 0.091 0.000 0.976 233 Q CA 1.653 57.507 55.803 0.084 0.000 0.858 233 Q CB -0.193 28.570 28.738 0.042 0.000 0.907 233 Q HN 0.453 nan 8.270 nan 0.000 0.433 234 E N 0.797 121.005 120.200 0.012 0.000 2.106 234 E HA -0.124 4.227 4.350 0.002 0.000 0.192 234 E C 1.741 178.298 176.600 -0.072 0.000 0.984 234 E CA 1.410 57.785 56.400 -0.042 0.000 0.806 234 E CB -0.262 29.423 29.700 -0.025 0.000 0.750 234 E HN 0.338 nan 8.360 nan 0.000 0.458 235 A N 0.714 123.509 122.820 -0.042 0.000 1.929 235 A HA -0.128 4.193 4.320 0.002 0.000 0.216 235 A C 2.005 179.551 177.584 -0.063 0.000 1.176 235 A CA 1.381 53.388 52.037 -0.050 0.000 0.628 235 A CB -0.572 18.409 19.000 -0.031 0.000 0.816 235 A HN 0.255 nan 8.150 nan 0.000 0.444 236 N N 0.167 118.849 118.700 -0.030 0.000 2.166 236 N HA -0.113 4.628 4.740 0.002 0.000 0.186 236 N C 1.734 177.155 175.510 -0.149 0.000 1.019 236 N CA 1.046 54.089 53.050 -0.012 0.000 0.856 236 N CB -0.379 38.175 38.487 0.113 0.000 0.993 236 N HN 0.480 nan 8.380 nan 0.000 0.426 237 L N 1.923 122.963 121.223 -0.305 0.000 1.937 237 L HA -0.237 4.104 4.340 0.002 0.000 0.213 237 L C 2.436 179.092 176.870 -0.356 0.000 1.077 237 L CA 1.552 56.037 54.840 -0.592 0.000 0.758 237 L CB -0.598 41.034 42.059 -0.711 0.000 0.888 237 L HN 0.235 nan 8.230 nan 0.000 0.433 238 Q N -0.206 119.446 119.800 -0.246 0.000 2.082 238 Q HA -0.309 4.032 4.340 0.002 0.000 0.211 238 Q C 2.112 178.018 176.000 -0.156 0.000 1.002 238 Q CA 1.962 57.655 55.803 -0.183 0.000 0.868 238 Q CB -0.659 27.999 28.738 -0.133 0.000 0.931 238 Q HN 0.668 nan 8.270 nan 0.000 0.414 239 A N 1.627 124.367 122.820 -0.132 0.000 1.869 239 A HA -0.240 4.082 4.320 0.002 0.000 0.218 239 A C 2.167 179.685 177.584 -0.109 0.000 1.203 239 A CA 2.003 53.981 52.037 -0.098 0.000 0.638 239 A CB -0.839 18.111 19.000 -0.083 0.000 0.831 239 A HN 0.410 nan 8.150 nan 0.000 0.450 240 L N -0.311 120.818 121.223 -0.157 0.000 2.093 240 L HA -0.031 4.310 4.340 0.002 0.000 0.208 240 L C 2.218 178.963 176.870 -0.209 0.000 1.085 240 L CA 1.919 56.646 54.840 -0.188 0.000 0.755 240 L CB -0.735 41.190 42.059 -0.225 0.000 0.904 240 L HN 0.112 nan 8.230 nan 0.000 0.435 241 V N -0.221 119.565 119.914 -0.214 0.000 2.358 241 V HA -0.223 3.898 4.120 0.002 0.000 0.246 241 V C 2.547 178.595 176.094 -0.077 0.000 1.047 241 V CA 1.787 63.974 62.300 -0.189 0.000 1.035 241 V CB -0.599 31.086 31.823 -0.230 0.000 0.658 241 V HN 0.534 nan 8.190 nan 0.000 0.452 242 L N -0.439 120.744 121.223 -0.066 0.000 2.156 242 L HA -0.064 4.278 4.340 0.002 0.000 0.208 242 L C 2.321 179.272 176.870 0.134 0.000 1.095 242 L CA 1.832 56.703 54.840 0.051 0.000 0.770 242 L CB -0.452 41.607 42.059 0.000 0.000 0.914 242 L HN 0.158 nan 8.230 nan 0.000 0.439 243 K N -0.600 119.819 120.400 0.032 0.000 2.001 243 K HA -0.043 4.278 4.320 0.002 0.000 0.208 243 K C 2.044 178.673 176.600 0.048 0.000 1.048 243 K CA 1.265 57.566 56.287 0.024 0.000 0.932 243 K CB -0.342 32.133 32.500 -0.040 0.000 0.715 243 K HN 0.417 nan 8.250 nan 0.000 0.437 244 A N -0.388 122.402 122.820 -0.050 0.000 2.125 244 A HA -0.172 4.149 4.320 0.002 0.000 0.219 244 A C 1.693 179.436 177.584 0.265 0.000 1.156 244 A CA 1.029 52.966 52.037 -0.166 0.000 0.671 244 A CB -0.545 18.078 19.000 -0.627 0.000 0.794 244 A HN 0.587 nan 8.150 nan 0.000 0.459 245 W N 0.665 121.985 121.300 0.033 0.000 2.574 245 W HA -0.043 4.618 4.660 0.001 0.000 0.282 245 W C 2.519 179.087 176.519 0.081 0.000 1.197 245 W CA 1.875 59.270 57.345 0.082 0.000 1.376 245 W CB -0.154 29.318 29.460 0.019 0.000 1.091 245 W HN 0.338 nan 8.180 nan 0.000 0.569 246 T N -3.453 111.198 114.554 0.162 0.000 2.985 246 T HA -0.097 4.255 4.350 0.002 0.000 0.266 246 T C 1.564 176.262 174.700 -0.005 0.000 1.076 246 T CA 1.723 63.834 62.100 0.018 0.000 1.135 246 T CB -0.777 68.147 68.868 0.094 0.000 0.890 246 T HN -0.046 nan 8.240 nan 0.000 0.480 247 T N 1.769 116.369 114.554 0.076 0.000 2.915 247 T HA 0.137 4.488 4.350 0.002 0.000 0.269 247 T C 1.616 176.351 174.700 0.058 0.000 1.071 247 T CA 0.693 62.856 62.100 0.105 0.000 1.132 247 T CB -0.316 68.692 68.868 0.234 0.000 0.878 247 T HN 0.167 nan 8.240 nan 0.000 0.479 248 L N 0.048 121.294 121.223 0.037 0.000 2.209 248 L HA 0.341 4.682 4.340 0.002 0.000 0.207 248 L C 1.896 178.663 176.870 -0.171 0.000 1.094 248 L CA 1.377 56.176 54.840 -0.068 0.000 0.790 248 L CB -0.267 41.793 42.059 0.001 0.000 0.932 248 L HN 0.456 nan 8.230 nan 0.000 0.447 249 G N -2.104 106.550 108.800 -0.242 0.000 2.175 249 G HA2 -0.261 3.701 3.960 0.002 0.000 0.244 249 G HA3 -0.261 3.701 3.960 0.002 0.000 0.244 249 G C 0.514 175.192 174.900 -0.370 0.000 0.982 249 G CA 0.050 44.999 45.100 -0.251 0.000 0.641 249 G HN 0.326 nan 8.290 nan 0.000 0.527 250 C N 0.847 119.785 119.300 -0.603 0.000 2.727 250 C HA 0.611 5.072 4.460 0.002 0.000 0.401 250 C C 0.772 175.252 174.990 -0.850 0.000 1.294 250 C CA 0.771 59.361 59.018 -0.713 0.000 2.134 250 C CB 0.383 27.550 27.740 -0.956 0.000 2.724 250 C HN 0.925 nan 8.230 nan 0.000 0.677 251 K N 0.262 120.467 120.400 -0.324 0.000 2.571 251 K HA 0.721 5.042 4.320 0.002 0.000 0.289 251 K C 0.471 177.234 176.600 0.271 0.000 1.028 251 K CA -0.118 56.157 56.287 -0.020 0.000 0.895 251 K CB 0.407 32.882 32.500 -0.041 0.000 1.534 251 K HN 1.083 nan 8.250 nan 0.000 0.421 252 G N -0.079 108.919 108.800 0.330 0.000 5.266 252 G HA2 -0.275 3.686 3.960 0.002 0.000 0.262 252 G HA3 -0.275 3.686 3.960 0.002 0.000 0.262 252 G C -0.597 174.573 174.900 0.450 0.000 1.359 252 G CA 0.832 46.119 45.100 0.312 0.000 0.955 252 G HN 1.217 nan 8.290 nan 0.000 0.754 253 W N 1.118 122.533 121.300 0.190 0.000 3.296 253 W HA 0.690 5.352 4.660 0.002 0.000 0.314 253 W C 0.047 176.705 176.519 0.231 0.000 1.238 253 W CA -0.560 56.872 57.345 0.145 0.000 1.193 253 W CB 0.697 30.188 29.460 0.052 0.000 1.383 253 W HN 1.678 nan 8.180 nan 0.000 0.545 254 G N 2.033 110.838 108.800 0.008 0.000 2.430 254 G HA2 0.584 4.545 3.960 0.002 0.000 0.300 254 G HA3 0.584 4.545 3.960 0.002 0.000 0.300 254 G C -2.296 172.553 174.900 -0.085 0.000 1.330 254 G CA -1.248 43.781 45.100 -0.118 0.000 0.813 254 G HN 0.637 nan 8.290 nan 0.000 0.487 255 R N -0.486 119.990 120.500 -0.040 0.000 2.535 255 R HA 0.528 4.869 4.340 0.002 0.000 0.274 255 R C -1.429 174.896 176.300 0.041 0.000 1.090 255 R CA -0.698 55.387 56.100 -0.025 0.000 0.930 255 R CB 1.739 32.031 30.300 -0.013 0.000 1.223 255 R HN 0.467 nan 8.270 nan 0.000 0.441 256 I N 3.383 123.965 120.570 0.021 0.000 2.378 256 I HA 0.274 4.445 4.170 0.002 0.000 0.291 256 I C -0.671 175.469 176.117 0.038 0.000 0.992 256 I CA -0.810 60.522 61.300 0.055 0.000 1.154 256 I CB 1.912 39.924 38.000 0.020 0.000 1.315 256 I HN 0.367 nan 8.210 nan 0.000 0.448 257 D N 6.535 126.983 120.400 0.080 0.000 2.193 257 D HA 0.508 5.149 4.640 0.002 0.000 0.244 257 D C -0.540 175.808 176.300 0.080 0.000 1.064 257 D CA -0.204 53.852 54.000 0.093 0.000 0.845 257 D CB 2.818 43.690 40.800 0.120 0.000 1.148 257 D HN 0.086 nan 8.370 nan 0.000 0.464 258 V N 2.395 122.369 119.914 0.101 0.000 3.078 258 V HA 0.627 4.748 4.120 0.002 0.000 0.311 258 V C -1.114 175.153 176.094 0.287 0.000 1.138 258 V CA -0.584 61.789 62.300 0.122 0.000 1.007 258 V CB 2.401 34.202 31.823 -0.037 0.000 1.045 258 V HN 0.516 nan 8.190 nan 0.000 0.432 259 M N 4.034 123.839 119.600 0.342 0.000 2.569 259 M HA 0.527 5.008 4.480 0.002 0.000 0.279 259 M C -1.455 175.099 176.300 0.423 0.000 1.253 259 M CA -0.439 55.103 55.300 0.404 0.000 0.867 259 M CB 2.407 35.102 32.600 0.159 0.000 1.727 259 M HN 0.336 nan 8.290 nan 0.000 0.467 260 L N 1.003 122.457 121.223 0.385 0.000 2.399 260 L HA 0.466 4.807 4.340 0.002 0.000 0.266 260 L C -0.652 176.306 176.870 0.147 0.000 1.114 260 L CA -0.164 54.787 54.840 0.186 0.000 0.804 260 L CB 1.120 43.270 42.059 0.152 0.000 1.146 260 L HN 0.615 nan 8.230 nan 0.000 0.451 261 D N -0.523 119.963 120.400 0.144 0.000 2.423 261 D HA 0.233 4.874 4.640 0.002 0.000 0.235 261 D C 0.540 176.869 176.300 0.049 0.000 1.011 261 D CA -0.436 53.616 54.000 0.086 0.000 0.963 261 D CB 2.227 43.050 40.800 0.039 0.000 1.349 261 D HN 0.299 nan 8.370 nan 0.000 0.508 262 S N -0.194 115.523 115.700 0.028 0.000 2.493 262 S HA -0.140 4.331 4.470 0.002 0.000 0.243 262 S C 1.056 175.668 174.600 0.020 0.000 0.991 262 S CA 1.131 59.343 58.200 0.022 0.000 0.957 262 S CB -0.193 63.021 63.200 0.023 0.000 0.756 262 S HN 0.580 nan 8.310 nan 0.000 0.521 263 D N -0.090 120.337 120.400 0.046 0.000 2.347 263 D HA 0.116 4.757 4.640 0.002 0.000 0.213 263 D C 1.317 177.616 176.300 -0.001 0.000 0.985 263 D CA 0.955 54.983 54.000 0.046 0.000 0.879 263 D CB -0.493 40.368 40.800 0.102 0.000 0.919 263 D HN 0.386 nan 8.370 nan 0.000 0.526 264 G N -0.089 108.687 108.800 -0.039 0.000 2.175 264 G HA2 -0.270 3.692 3.960 0.002 0.000 0.244 264 G HA3 -0.270 3.692 3.960 0.002 0.000 0.244 264 G C 0.082 174.819 174.900 -0.272 0.000 0.982 264 G CA 0.141 45.160 45.100 -0.136 0.000 0.641 264 G HN 0.492 nan 8.290 nan 0.000 0.527 265 Q N -0.824 118.859 119.800 -0.195 0.000 2.215 265 Q HA 0.694 5.035 4.340 0.002 0.000 0.256 265 Q C -0.604 175.147 176.000 -0.414 0.000 0.972 265 Q CA -0.896 54.694 55.803 -0.354 0.000 0.889 265 Q CB 1.054 29.607 28.738 -0.309 0.000 1.281 265 Q HN 0.139 nan 8.270 nan 0.000 0.456 266 F N 1.371 121.111 119.950 -0.350 0.000 2.420 266 F HA 0.266 4.794 4.527 0.002 0.000 0.352 266 F C -0.626 174.865 175.800 -0.514 0.000 1.108 266 F CA -0.293 57.524 58.000 -0.304 0.000 1.162 266 F CB 0.425 39.253 39.000 -0.287 0.000 1.118 266 F HN 0.345 nan 8.300 nan 0.000 0.510 267 Y N 3.718 124.112 120.300 0.156 0.000 2.326 267 Y HA 0.415 4.965 4.550 0.001 0.000 0.331 267 Y C -0.285 175.628 175.900 0.022 0.000 0.962 267 Y CA -0.935 57.203 58.100 0.063 0.000 1.167 267 Y CB 1.091 39.585 38.460 0.056 0.000 1.148 267 Y HN 0.308 nan 8.280 nan 0.000 0.463 268 L N 4.614 125.844 121.223 0.011 0.000 2.534 268 L HA -0.049 4.292 4.340 0.002 0.000 0.271 268 L C 0.623 177.564 176.870 0.117 0.000 1.178 268 L CA -0.008 54.754 54.840 -0.131 0.000 0.907 268 L CB 0.355 42.014 42.059 -0.666 0.000 1.164 268 L HN 0.714 nan 8.230 nan 0.000 0.482 269 L N 2.918 124.232 121.223 0.151 0.000 2.130 269 L HA 0.084 4.425 4.340 0.002 0.000 0.200 269 L C 0.876 177.914 176.870 0.279 0.000 1.075 269 L CA 1.361 56.313 54.840 0.188 0.000 0.768 269 L CB -0.203 41.933 42.059 0.129 0.000 0.933 269 L HN 0.882 nan 8.230 nan 0.000 0.451 270 E N -2.761 117.636 120.200 0.329 0.000 2.388 270 E HA 0.654 5.005 4.350 0.002 0.000 0.269 270 E C -1.466 175.375 176.600 0.402 0.000 1.172 270 E CA -0.708 55.909 56.400 0.362 0.000 0.887 270 E CB 1.015 30.808 29.700 0.155 0.000 1.544 270 E HN -0.062 nan 8.360 nan 0.000 0.451 271 A N 0.643 123.639 122.820 0.294 0.000 2.475 271 A HA 0.688 5.010 4.320 0.002 0.000 0.301 271 A C -1.463 176.194 177.584 0.123 0.000 1.059 271 A CA -0.884 51.308 52.037 0.257 0.000 0.710 271 A CB 1.397 20.630 19.000 0.388 0.000 1.288 271 A HN 0.517 nan 8.150 nan 0.000 0.408 272 N N 1.287 120.042 118.700 0.092 0.000 2.399 272 N HA 0.267 5.008 4.740 0.002 0.000 0.284 272 N C 0.209 175.683 175.510 -0.060 0.000 1.025 272 N CA 0.178 53.234 53.050 0.011 0.000 0.885 272 N CB 2.008 40.493 38.487 -0.003 0.000 1.339 272 N HN 0.781 nan 8.380 nan 0.000 0.487 273 T N -2.043 112.458 114.554 -0.088 0.000 3.107 273 T HA 0.038 4.389 4.350 0.002 0.000 0.249 273 T C 0.615 175.115 174.700 -0.334 0.000 1.096 273 T CA 0.263 62.260 62.100 -0.172 0.000 1.012 273 T CB 0.049 68.870 68.868 -0.078 0.000 0.977 273 T HN 0.294 nan 8.240 nan 0.000 0.527 274 S N 2.090 117.625 115.700 -0.275 0.000 2.605 274 S HA 0.459 4.930 4.470 0.002 0.000 0.142 274 S C -3.102 171.551 174.600 0.087 0.000 1.452 274 S CA -1.030 57.082 58.200 -0.147 0.000 1.240 274 S CB 0.469 63.710 63.200 0.068 0.000 1.538 274 S HN 0.149 nan 8.310 nan 0.000 0.394 275 P HA 0.250 nan 4.420 nan 0.000 0.269 275 P C 0.651 178.112 177.300 0.269 0.000 1.215 275 P CA 0.131 63.207 63.100 -0.040 0.000 0.780 275 P CB 0.370 31.988 31.700 -0.138 0.000 0.898 276 G N 1.764 110.575 108.800 0.018 0.000 2.614 276 G HA2 0.327 4.288 3.960 0.002 0.000 0.239 276 G HA3 0.327 4.288 3.960 0.002 0.000 0.239 276 G C 0.150 175.241 174.900 0.319 0.000 1.240 276 G CA -0.262 44.870 45.100 0.053 0.000 0.842 276 G HN 0.397 nan 8.290 nan 0.000 0.584 277 M N 1.676 121.489 119.600 0.354 0.000 3.859 277 M HA 0.112 4.593 4.480 0.002 0.000 0.494 277 M C 0.586 177.059 176.300 0.289 0.000 1.804 277 M CA -0.383 55.172 55.300 0.424 0.000 0.670 277 M CB 0.004 32.931 32.600 0.545 0.000 1.466 277 M HN 0.700 nan 8.290 nan 0.000 0.548 278 T N -1.477 113.192 114.554 0.192 0.000 2.810 278 T HA 0.301 4.653 4.350 0.002 0.000 0.277 278 T C 1.287 176.033 174.700 0.077 0.000 0.973 278 T CA 0.146 62.304 62.100 0.098 0.000 0.949 278 T CB 1.164 70.098 68.868 0.110 0.000 1.075 278 T HN 0.342 nan 8.240 nan 0.000 0.537 279 S N -1.133 114.593 115.700 0.044 0.000 2.660 279 S HA 0.018 4.489 4.470 0.002 0.000 0.228 279 S C 0.916 175.472 174.600 -0.072 0.000 0.966 279 S CA 0.473 58.657 58.200 -0.026 0.000 0.940 279 S CB -0.799 62.373 63.200 -0.047 0.000 0.773 279 S HN 0.888 nan 8.310 nan 0.000 0.535 280 H N -0.160 118.907 119.070 -0.004 0.000 3.457 280 H HA 0.430 4.987 4.556 0.002 0.000 0.255 280 H C 0.357 175.642 175.328 -0.073 0.000 1.082 280 H CA 0.076 56.102 56.048 -0.036 0.000 1.189 280 H CB 0.688 30.496 29.762 0.077 0.000 1.511 280 H HN 0.250 nan 8.280 nan 0.000 0.527 281 S N 0.765 116.545 115.700 0.134 0.000 2.573 281 S HA 0.019 4.491 4.470 0.002 0.000 0.277 281 S C 1.446 176.066 174.600 0.033 0.000 1.346 281 S CA -0.189 58.081 58.200 0.117 0.000 1.034 281 S CB 0.740 64.051 63.200 0.185 0.000 0.879 281 S HN 0.247 nan 8.310 nan 0.000 0.528 282 L N 2.497 123.753 121.223 0.055 0.000 2.023 282 L HA -0.081 4.261 4.340 0.002 0.000 0.205 282 L C 2.411 179.319 176.870 0.064 0.000 1.073 282 L CA 0.816 55.681 54.840 0.041 0.000 0.745 282 L CB -0.761 41.355 42.059 0.095 0.000 0.900 282 L HN 0.513 nan 8.230 nan 0.000 0.435 283 V N 0.306 120.290 119.914 0.117 0.000 2.233 283 V HA -0.254 3.867 4.120 0.002 0.000 0.252 283 V C -0.077 176.073 176.094 0.094 0.000 1.063 283 V CA 2.497 64.880 62.300 0.138 0.000 1.032 283 V CB -1.810 30.177 31.823 0.273 0.000 0.645 283 V HN 0.312 nan 8.190 nan 0.000 0.446 284 P HA -0.221 nan 4.420 nan 0.000 0.218 284 P C 1.887 179.224 177.300 0.061 0.000 1.152 284 P CA 1.920 65.089 63.100 0.116 0.000 0.857 284 P CB -0.144 31.728 31.700 0.286 0.000 0.787 285 M N -1.773 117.838 119.600 0.020 0.000 2.123 285 M HA -0.067 4.414 4.480 0.002 0.000 0.263 285 M C 2.228 178.525 176.300 -0.004 0.000 1.069 285 M CA 1.818 57.103 55.300 -0.025 0.000 1.133 285 M CB -0.928 31.616 32.600 -0.093 0.000 1.356 285 M HN -0.104 nan 8.290 nan 0.000 0.415 286 A N 0.736 123.561 122.820 0.009 0.000 1.908 286 A HA -0.081 4.240 4.320 0.002 0.000 0.218 286 A C 2.385 179.970 177.584 0.001 0.000 1.181 286 A CA 2.089 54.132 52.037 0.010 0.000 0.627 286 A CB -0.916 18.092 19.000 0.014 0.000 0.818 286 A HN 0.491 nan 8.150 nan 0.000 0.445 287 A N 0.112 122.932 122.820 -0.001 0.000 1.855 287 A HA -0.123 4.198 4.320 0.002 0.000 0.215 287 A C 2.172 179.749 177.584 -0.011 0.000 1.191 287 A CA 2.062 54.089 52.037 -0.017 0.000 0.613 287 A CB -0.546 18.427 19.000 -0.045 0.000 0.829 287 A HN 0.563 nan 8.150 nan 0.000 0.442 288 R N -0.289 120.212 120.500 0.001 0.000 2.133 288 R HA -0.256 4.085 4.340 0.002 0.000 0.247 288 R C 2.172 178.472 176.300 0.000 0.000 1.151 288 R CA 2.305 58.408 56.100 0.005 0.000 0.971 288 R CB -0.516 29.793 30.300 0.014 0.000 0.866 288 R HN 0.513 nan 8.270 nan 0.000 0.447 289 Q N 0.251 120.051 119.800 -0.000 0.000 2.079 289 Q HA 0.034 4.375 4.340 0.002 0.000 0.200 289 Q C 1.470 177.469 176.000 -0.001 0.000 0.974 289 Q CA 1.993 57.798 55.803 0.002 0.000 0.840 289 Q CB -0.405 28.337 28.738 0.007 0.000 0.898 289 Q HN 0.465 nan 8.270 nan 0.000 0.430 290 A N -0.475 122.341 122.820 -0.006 0.000 2.268 290 A HA 0.393 4.714 4.320 0.002 0.000 0.221 290 A C 1.226 178.803 177.584 -0.011 0.000 1.287 290 A CA 0.579 52.610 52.037 -0.011 0.000 0.902 290 A CB -1.345 17.645 19.000 -0.017 0.000 0.877 290 A HN 0.635 nan 8.150 nan 0.000 0.487 291 G N -0.036 108.760 108.800 -0.007 0.000 2.283 291 G HA2 -0.308 3.653 3.960 0.002 0.000 0.280 291 G HA3 -0.308 3.653 3.960 0.002 0.000 0.280 291 G C 0.178 175.073 174.900 -0.009 0.000 1.029 291 G CA 0.929 46.025 45.100 -0.006 0.000 0.840 291 G HN 1.124 nan 8.290 nan 0.000 0.505 292 M N -0.835 118.757 119.600 -0.013 0.000 2.705 292 M HA 0.816 5.297 4.480 0.002 0.000 0.311 292 M C 0.463 176.758 176.300 -0.008 0.000 1.214 292 M CA -0.492 54.797 55.300 -0.019 0.000 0.920 292 M CB 1.968 34.546 32.600 -0.037 0.000 1.687 292 M HN 0.461 nan 8.290 nan 0.000 0.481 293 S N 0.156 115.854 115.700 -0.004 0.000 2.722 293 S HA 0.450 4.921 4.470 0.002 0.000 0.292 293 S C 0.329 174.953 174.600 0.040 0.000 1.135 293 S CA -0.771 57.449 58.200 0.033 0.000 1.003 293 S CB 1.079 64.299 63.200 0.034 0.000 1.067 293 S HN 0.749 nan 8.310 nan 0.000 0.546 294 F N 1.791 121.716 119.950 -0.041 0.000 2.269 294 F HA -0.087 4.441 4.527 0.002 0.000 0.301 294 F C 2.480 178.240 175.800 -0.067 0.000 1.082 294 F CA 1.762 59.731 58.000 -0.052 0.000 1.360 294 F CB -0.286 38.681 39.000 -0.054 0.000 1.041 294 F HN 0.700 nan 8.300 nan 0.000 0.512 295 S N -1.249 114.507 115.700 0.092 0.000 2.501 295 S HA -0.063 4.408 4.470 0.002 0.000 0.220 295 S C 1.675 176.239 174.600 -0.059 0.000 0.997 295 S CA 0.210 58.419 58.200 0.014 0.000 0.919 295 S CB -0.310 62.907 63.200 0.029 0.000 0.778 295 S HN 0.506 nan 8.310 nan 0.000 0.523 296 Q N 0.438 120.198 119.800 -0.066 0.000 2.137 296 Q HA 0.106 4.447 4.340 0.002 0.000 0.198 296 Q C 2.125 178.056 176.000 -0.116 0.000 0.960 296 Q CA 0.951 56.712 55.803 -0.071 0.000 0.847 296 Q CB -0.344 28.363 28.738 -0.051 0.000 0.915 296 Q HN 0.533 nan 8.270 nan 0.000 0.448 297 L N 0.155 121.264 121.223 -0.190 0.000 1.973 297 L HA -0.108 4.233 4.340 0.002 0.000 0.208 297 L C 2.220 178.923 176.870 -0.279 0.000 1.073 297 L CA 1.419 56.107 54.840 -0.252 0.000 0.746 297 L CB -0.852 40.992 42.059 -0.358 0.000 0.891 297 L HN -0.084 nan 8.230 nan 0.000 0.433 298 V N -0.668 119.021 119.914 -0.375 0.000 2.324 298 V HA -0.304 3.817 4.120 0.002 0.000 0.250 298 V C 2.525 178.589 176.094 -0.049 0.000 1.060 298 V CA 1.888 64.021 62.300 -0.277 0.000 1.042 298 V CB -0.215 31.351 31.823 -0.428 0.000 0.650 298 V HN 0.418 nan 8.190 nan 0.000 0.450 299 V N -0.657 119.206 119.914 -0.085 0.000 2.453 299 V HA -0.158 3.963 4.120 0.002 0.000 0.247 299 V C 2.511 178.587 176.094 -0.030 0.000 1.048 299 V CA 1.956 64.240 62.300 -0.028 0.000 1.049 299 V CB -0.694 31.108 31.823 -0.035 0.000 0.672 299 V HN 0.451 nan 8.190 nan 0.000 0.457 300 R N -0.260 120.200 120.500 -0.067 0.000 2.148 300 R HA -0.016 4.325 4.340 0.002 0.000 0.223 300 R C 2.135 178.383 176.300 -0.086 0.000 1.088 300 R CA 1.170 57.231 56.100 -0.065 0.000 0.985 300 R CB -0.172 30.088 30.300 -0.066 0.000 0.880 300 R HN 0.459 nan 8.270 nan 0.000 0.451 301 I N 0.495 120.979 120.570 -0.143 0.000 2.439 301 I HA -0.257 3.915 4.170 0.002 0.000 0.251 301 I C 2.038 178.007 176.117 -0.247 0.000 1.139 301 I CA 0.596 61.723 61.300 -0.288 0.000 1.438 301 I CB -0.004 37.632 38.000 -0.606 0.000 1.085 301 I HN 0.158 nan 8.210 nan 0.000 0.427 302 L N 0.361 121.534 121.223 -0.084 0.000 2.341 302 L HA -0.037 4.304 4.340 0.002 0.000 0.214 302 L C 2.170 179.018 176.870 -0.038 0.000 1.115 302 L CA 1.527 56.344 54.840 -0.039 0.000 0.820 302 L CB -0.391 41.738 42.059 0.115 0.000 0.944 302 L HN 0.121 nan 8.230 nan 0.000 0.452 303 E N -0.737 119.442 120.200 -0.035 0.000 2.268 303 E HA -0.129 4.222 4.350 0.002 0.000 0.195 303 E C 1.822 178.404 176.600 -0.030 0.000 0.995 303 E CA 0.850 57.236 56.400 -0.024 0.000 0.836 303 E CB -0.008 29.680 29.700 -0.020 0.000 0.763 303 E HN 0.520 nan 8.360 nan 0.000 0.491 304 L N 0.086 121.282 121.223 -0.045 0.000 2.567 304 L HA 0.208 4.549 4.340 0.002 0.000 0.225 304 L C 0.966 177.799 176.870 -0.062 0.000 1.119 304 L CA -0.538 54.281 54.840 -0.034 0.000 0.871 304 L CB 0.016 42.072 42.059 -0.005 0.000 1.036 304 L HN -0.085 nan 8.230 nan 0.000 0.459 305 A N 2.198 124.966 122.820 -0.087 0.000 2.553 305 A HA 0.193 4.514 4.320 0.002 0.000 0.258 305 A C -0.014 177.493 177.584 -0.129 0.000 1.069 305 A CA 0.336 52.304 52.037 -0.116 0.000 0.767 305 A CB -0.407 18.544 19.000 -0.082 0.000 0.997 305 A HN 0.479 nan 8.150 nan 0.000 0.512 306 D N 0.000 120.264 120.400 -0.226 0.000 6.856 306 D HA 0.000 4.641 4.640 0.002 0.000 0.175 306 D CA 0.000 53.858 54.000 -0.236 0.000 0.868 306 D CB 0.000 40.706 40.800 -0.157 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683