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 1o12_1_B DATA FIRST_RESID 2 DATA SEQUENCE IVEKVLIVDP IDGEFTGDVE IEEGKIVKVE KRECIPRGVL XPGFVDPHIH DATA SEQUENCE GVVGADTXNC DFSEXEEFLY SQGVTTFLAT TVSTSLEKXK EILRKARDYI DATA SEQUENCE LENPSTSLLG VHLEGPYISK EKKGAHSEKH IRPPSERELS EIDSPAKXLT DATA SEQUENCE FAPEIESSEL LLRLVKRDIV LSAGHSIATF EEFXKFYKEG VKRITHFPNG DATA SEQUENCE LKPLHHREIG ITGAGLLLDD VKLELICDGV HLSREXVKLV YKVKKANGIV DATA SEQUENCE LVTDSISAAG LKDGTTTLGD LVVKVKDGVP RLEDGTLAGS TLFFSQAVKN DATA SEQUENCE FRKFTGCSIT ELAKVSSYNS CVELGLDDRG RIAEGTRADL VLLDEDLNVV DATA SEQUENCE XTIKEGEVVF RSR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.109 176.117 -0.013 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 3 V N 6.874 126.781 119.914 -0.012 0.000 2.357 3 V HA 0.642 4.764 4.120 0.003 0.000 0.284 3 V C -0.271 175.820 176.094 -0.006 0.000 1.018 3 V CA 0.245 62.536 62.300 -0.015 0.000 0.841 3 V CB 1.543 33.352 31.823 -0.024 0.000 0.991 3 V HN 0.834 nan 8.190 nan 0.000 0.437 4 E N 5.117 125.314 120.200 -0.004 0.000 2.320 4 E HA 0.515 4.866 4.350 0.003 0.000 0.264 4 E C -0.608 175.995 176.600 0.004 0.000 0.923 4 E CA -1.009 55.393 56.400 0.005 0.000 0.796 4 E CB 1.641 31.345 29.700 0.006 0.000 1.262 4 E HN 0.546 nan 8.360 nan 0.000 0.428 5 K N -0.488 119.920 120.400 0.013 0.000 3.096 5 K HA -0.152 4.169 4.320 0.003 0.000 0.266 5 K C -0.184 176.420 176.600 0.006 0.000 1.043 5 K CA 0.850 57.146 56.287 0.014 0.000 0.758 5 K CB -1.886 30.619 32.500 0.009 0.000 1.260 5 K HN 0.510 nan 8.250 nan 0.000 0.481 6 V N -2.761 117.153 119.914 0.001 0.000 3.096 6 V HA 0.548 4.670 4.120 0.003 0.000 0.319 6 V C 0.432 176.508 176.094 -0.030 0.000 1.103 6 V CA -1.404 60.886 62.300 -0.016 0.000 1.016 6 V CB 2.214 34.019 31.823 -0.030 0.000 1.090 6 V HN 0.170 nan 8.190 nan 0.000 0.449 7 L N 2.830 124.023 121.223 -0.050 0.000 2.282 7 L HA 0.496 4.838 4.340 0.003 0.000 0.287 7 L C -0.386 176.387 176.870 -0.161 0.000 1.075 7 L CA -0.065 54.724 54.840 -0.084 0.000 0.839 7 L CB 0.136 42.162 42.059 -0.055 0.000 1.219 7 L HN 0.658 nan 8.230 nan 0.000 0.434 8 I N 5.041 125.435 120.570 -0.294 0.000 2.519 8 I HA 0.183 4.355 4.170 0.003 0.000 0.287 8 I C -0.086 175.710 176.117 -0.536 0.000 1.047 8 I CA -0.350 60.694 61.300 -0.426 0.000 1.381 8 I CB 1.537 39.176 38.000 -0.602 0.000 1.417 8 I HN 0.251 nan 8.210 nan 0.000 0.540 9 V N 4.749 124.461 119.914 -0.336 0.000 2.398 9 V HA 0.221 4.343 4.120 0.003 0.000 0.282 9 V C -0.673 175.322 176.094 -0.165 0.000 1.014 9 V CA -0.595 61.560 62.300 -0.243 0.000 0.838 9 V CB 1.449 33.207 31.823 -0.109 0.000 1.018 9 V HN 0.698 nan 8.190 nan 0.000 0.432 10 D N 5.380 125.687 120.400 -0.155 0.000 2.163 10 D HA 0.496 5.138 4.640 0.003 0.000 0.248 10 D C -1.719 174.538 176.300 -0.073 0.000 1.035 10 D CA -1.878 52.081 54.000 -0.068 0.000 0.872 10 D CB 2.936 43.746 40.800 0.017 0.000 1.183 10 D HN 0.179 nan 8.370 nan 0.000 0.445 11 P HA -0.050 nan 4.420 nan 0.000 0.216 11 P C 0.823 177.994 177.300 -0.215 0.000 1.150 11 P CA 1.103 64.082 63.100 -0.201 0.000 0.837 11 P CB 0.281 31.715 31.700 -0.444 0.000 0.786 12 I N -1.610 118.826 120.570 -0.223 0.000 3.172 12 I HA 0.015 4.187 4.170 0.003 0.000 0.278 12 I C 0.989 177.091 176.117 -0.025 0.000 1.174 12 I CA 0.756 61.971 61.300 -0.141 0.000 1.445 12 I CB -0.071 37.827 38.000 -0.170 0.000 1.175 12 I HN -0.210 nan 8.210 nan 0.000 0.447 13 D N 1.329 121.748 120.400 0.031 0.000 2.328 13 D HA 0.199 4.841 4.640 0.003 0.000 0.221 13 D C 1.055 177.479 176.300 0.206 0.000 1.072 13 D CA 0.640 54.717 54.000 0.129 0.000 0.850 13 D CB 0.221 41.148 40.800 0.212 0.000 0.922 13 D HN 0.349 nan 8.370 nan 0.000 0.516 14 G N 2.046 110.910 108.800 0.106 0.000 2.697 14 G HA2 -0.254 3.708 3.960 0.003 0.000 0.240 14 G HA3 -0.254 3.708 3.960 0.003 0.000 0.240 14 G C -0.255 174.675 174.900 0.049 0.000 1.346 14 G CA -0.279 44.878 45.100 0.094 0.000 0.887 14 G HN 0.364 nan 8.290 nan 0.000 0.569 15 E N -0.709 119.507 120.200 0.027 0.000 2.214 15 E HA 0.784 5.136 4.350 0.003 0.000 0.274 15 E C -0.238 176.374 176.600 0.020 0.000 0.977 15 E CA -0.776 55.545 56.400 -0.130 0.000 0.827 15 E CB 1.577 31.230 29.700 -0.079 0.000 1.130 15 E HN 1.423 nan 8.360 nan 0.000 0.394 16 F N -2.291 117.662 119.950 0.006 0.000 2.744 16 F HA 0.398 4.926 4.527 0.003 0.000 0.311 16 F C -0.901 174.901 175.800 0.004 0.000 1.144 16 F CA -1.244 56.759 58.000 0.004 0.000 0.938 16 F CB 0.897 39.898 39.000 0.001 0.000 1.292 16 F HN 0.254 nan 8.300 nan 0.000 0.444 17 T N 1.412 116.099 114.554 0.222 0.000 2.907 17 T HA 0.681 5.032 4.350 0.003 0.000 0.298 17 T C 0.271 175.104 174.700 0.222 0.000 1.017 17 T CA 0.643 62.824 62.100 0.134 0.000 1.118 17 T CB 1.044 69.965 68.868 0.089 0.000 0.948 17 T HN 1.227 nan 8.240 nan 0.000 0.531 18 G N 1.876 110.760 108.800 0.140 0.000 2.348 18 G HA2 0.487 4.449 3.960 0.003 0.000 0.296 18 G HA3 0.487 4.449 3.960 0.003 0.000 0.296 18 G C -2.287 172.665 174.900 0.087 0.000 1.258 18 G CA -0.711 44.482 45.100 0.154 0.000 0.868 18 G HN 0.532 nan 8.290 nan 0.000 0.488 19 D N -0.591 119.862 120.400 0.087 0.000 2.738 19 D HA 0.617 5.259 4.640 0.003 0.000 0.237 19 D C -0.684 175.648 176.300 0.054 0.000 1.123 19 D CA -0.196 53.835 54.000 0.051 0.000 0.856 19 D CB 2.331 43.152 40.800 0.035 0.000 1.552 19 D HN 0.319 nan 8.370 nan 0.000 0.480 20 V N 1.604 121.536 119.914 0.031 0.000 2.487 20 V HA 0.353 4.475 4.120 0.003 0.000 0.298 20 V C -0.175 175.926 176.094 0.012 0.000 1.028 20 V CA -0.783 61.533 62.300 0.027 0.000 0.860 20 V CB 1.845 33.677 31.823 0.014 0.000 0.991 20 V HN 0.362 nan 8.190 nan 0.000 0.427 21 E N 4.582 124.790 120.200 0.013 0.000 2.133 21 E HA 0.605 4.957 4.350 0.003 0.000 0.274 21 E C -1.141 175.459 176.600 0.001 0.000 0.930 21 E CA -0.431 55.972 56.400 0.004 0.000 0.770 21 E CB 2.199 31.902 29.700 0.005 0.000 1.104 21 E HN 0.552 nan 8.360 nan 0.000 0.403 22 I N 2.436 123.002 120.570 -0.006 0.000 2.441 22 I HA 0.298 4.470 4.170 0.003 0.000 0.295 22 I C -0.205 175.906 176.117 -0.010 0.000 0.994 22 I CA -0.401 60.893 61.300 -0.009 0.000 1.144 22 I CB 1.626 39.615 38.000 -0.017 0.000 1.314 22 I HN 0.467 nan 8.210 nan 0.000 0.445 23 E N 5.302 125.497 120.200 -0.009 0.000 2.281 23 E HA 0.221 4.572 4.350 0.003 0.000 0.266 23 E C -0.798 175.796 176.600 -0.009 0.000 0.893 23 E CA -0.526 55.869 56.400 -0.009 0.000 0.798 23 E CB 1.187 30.884 29.700 -0.006 0.000 1.245 23 E HN 0.553 nan 8.360 nan 0.000 0.410 24 E N 3.122 123.315 120.200 -0.011 0.000 2.271 24 E HA -0.236 4.116 4.350 0.003 0.000 0.223 24 E C 0.464 177.058 176.600 -0.011 0.000 1.223 24 E CA 1.574 57.968 56.400 -0.011 0.000 0.704 24 E CB -1.625 28.070 29.700 -0.009 0.000 1.194 24 E HN 1.042 nan 8.360 nan 0.000 0.375 25 G N -0.100 108.691 108.800 -0.015 0.000 2.166 25 G HA2 -0.413 3.549 3.960 0.003 0.000 0.260 25 G HA3 -0.413 3.549 3.960 0.003 0.000 0.260 25 G C 0.244 175.138 174.900 -0.010 0.000 0.986 25 G CA 0.864 45.956 45.100 -0.015 0.000 0.683 25 G HN 0.588 nan 8.290 nan 0.000 0.527 26 K N -0.316 120.079 120.400 -0.008 0.000 2.371 26 K HA 0.685 5.007 4.320 0.003 0.000 0.251 26 K C 0.021 176.620 176.600 -0.002 0.000 0.934 26 K CA -1.245 55.040 56.287 -0.003 0.000 0.798 26 K CB 1.093 33.592 32.500 -0.001 0.000 1.204 26 K HN 0.064 nan 8.250 nan 0.000 0.427 27 I N 5.473 126.045 120.570 0.003 0.000 2.347 27 I HA -0.009 4.163 4.170 0.003 0.000 0.294 27 I C 1.276 177.399 176.117 0.009 0.000 1.090 27 I CA -0.261 61.042 61.300 0.006 0.000 1.314 27 I CB 0.981 38.988 38.000 0.013 0.000 1.423 27 I HN 0.540 nan 8.210 nan 0.000 0.503 28 V N 2.561 122.480 119.914 0.007 0.000 2.992 28 V HA 0.237 4.358 4.120 0.003 0.000 0.250 28 V C 0.745 176.845 176.094 0.010 0.000 1.090 28 V CA 0.590 62.894 62.300 0.007 0.000 1.101 28 V CB -0.275 31.549 31.823 0.003 0.000 0.743 28 V HN 0.683 nan 8.190 nan 0.000 0.468 29 K N 0.347 120.756 120.400 0.013 0.000 2.525 29 K HA 0.631 4.953 4.320 0.003 0.000 0.254 29 K C -2.150 174.468 176.600 0.031 0.000 0.934 29 K CA -0.480 55.817 56.287 0.017 0.000 0.802 29 K CB 3.087 35.593 32.500 0.011 0.000 1.295 29 K HN 0.086 nan 8.250 nan 0.000 0.433 30 V N 4.239 124.178 119.914 0.041 0.000 2.407 30 V HA 0.331 4.452 4.120 0.003 0.000 0.291 30 V C -0.830 175.298 176.094 0.058 0.000 1.018 30 V CA -0.691 61.658 62.300 0.082 0.000 0.842 30 V CB 1.405 33.301 31.823 0.122 0.000 0.996 30 V HN 0.828 nan 8.190 nan 0.000 0.426 31 E N 3.519 123.760 120.200 0.069 0.000 2.246 31 E HA 0.494 4.846 4.350 0.003 0.000 0.266 31 E C -0.829 175.796 176.600 0.042 0.000 0.880 31 E CA -1.064 55.348 56.400 0.021 0.000 0.762 31 E CB 2.385 32.091 29.700 0.010 0.000 1.180 31 E HN 0.505 nan 8.360 nan 0.000 0.416 32 K N 3.533 123.901 120.400 -0.053 0.000 2.378 32 K HA 0.112 4.433 4.320 0.003 0.000 0.288 32 K C -0.637 175.968 176.600 0.009 0.000 1.057 32 K CA -0.243 56.021 56.287 -0.039 0.000 0.971 32 K CB 0.628 32.982 32.500 -0.243 0.000 0.975 32 K HN 0.586 nan 8.250 nan 0.000 0.475 33 R N 3.772 124.309 120.500 0.061 0.000 2.502 33 R HA 0.141 4.483 4.340 0.003 0.000 0.300 33 R C -0.771 175.559 176.300 0.049 0.000 0.984 33 R CA -0.659 55.465 56.100 0.040 0.000 0.882 33 R CB 1.063 31.385 30.300 0.037 0.000 1.180 33 R HN 0.599 nan 8.270 nan 0.000 0.444 34 E N 2.652 122.872 120.200 0.033 0.000 2.415 34 E HA 0.197 4.549 4.350 0.003 0.000 0.262 34 E C -0.145 176.473 176.600 0.030 0.000 1.038 34 E CA 0.542 56.963 56.400 0.034 0.000 0.921 34 E CB 0.903 30.616 29.700 0.022 0.000 0.950 34 E HN 0.876 nan 8.360 nan 0.000 0.438 35 C N -0.947 118.371 119.300 0.030 0.000 2.437 35 C HA 0.148 4.609 4.460 0.003 0.000 0.258 35 C C -0.883 174.121 174.990 0.024 0.000 1.168 35 C CA -1.367 57.665 59.018 0.024 0.000 1.203 35 C CB -1.214 26.539 27.740 0.021 0.000 1.186 35 C HN 0.803 nan 8.230 nan 0.000 0.515 36 I N -0.858 119.723 120.570 0.018 0.000 2.471 36 I HA 0.661 4.833 4.170 0.003 0.000 0.286 36 I C -2.214 173.911 176.117 0.013 0.000 1.079 36 I CA -1.377 59.932 61.300 0.015 0.000 1.398 36 I CB -0.480 37.527 38.000 0.012 0.000 1.403 36 I HN 0.602 nan 8.210 nan 0.000 0.530 37 P HA 0.091 nan 4.420 nan 0.000 0.265 37 P C 0.314 177.615 177.300 0.003 0.000 1.193 37 P CA -0.263 62.841 63.100 0.006 0.000 0.765 37 P CB 0.669 32.370 31.700 0.002 0.000 0.823 38 R N 2.067 122.566 120.500 -0.001 0.000 2.054 38 R HA 0.080 4.422 4.340 0.003 0.000 0.223 38 R C 1.018 177.316 176.300 -0.004 0.000 1.176 38 R CA 1.748 57.847 56.100 -0.002 0.000 0.934 38 R CB -0.594 29.703 30.300 -0.006 0.000 0.828 38 R HN 0.665 nan 8.270 nan 0.000 0.441 39 G N -0.858 107.937 108.800 -0.008 0.000 3.166 39 G HA2 0.451 4.413 3.960 0.003 0.000 0.267 39 G HA3 0.451 4.413 3.960 0.003 0.000 0.267 39 G C -1.621 173.270 174.900 -0.015 0.000 1.256 39 G CA -0.540 44.556 45.100 -0.007 0.000 0.859 39 G HN 0.106 nan 8.290 nan 0.000 0.590 40 V N 0.708 120.613 119.914 -0.014 0.000 2.409 40 V HA 0.569 4.691 4.120 0.003 0.000 0.291 40 V C -0.375 175.697 176.094 -0.037 0.000 1.020 40 V CA -0.460 61.825 62.300 -0.024 0.000 0.848 40 V CB 1.039 32.861 31.823 -0.002 0.000 0.990 40 V HN 0.649 nan 8.190 nan 0.000 0.430 44 G N 0.688 109.419 108.800 -0.115 0.000 2.321 44 G HA2 0.343 4.305 3.960 0.003 0.000 0.237 44 G HA3 0.343 4.305 3.960 0.003 0.000 0.237 44 G C 0.025 174.882 174.900 -0.071 0.000 1.282 44 G CA -0.264 44.723 45.100 -0.189 0.000 0.886 44 G HN 0.362 nan 8.290 nan 0.000 0.528 45 F N 0.476 120.366 119.950 -0.100 0.000 2.506 45 F HA 0.278 4.806 4.527 0.003 0.000 0.351 45 F C 0.741 176.348 175.800 -0.321 0.000 1.136 45 F CA -0.559 57.300 58.000 -0.235 0.000 1.298 45 F CB 0.994 39.722 39.000 -0.453 0.000 1.145 45 F HN 0.084 nan 8.300 nan 0.000 0.593 46 V N 2.024 121.880 119.914 -0.097 0.000 2.483 46 V HA 0.208 4.329 4.120 0.003 0.000 0.297 46 V C -0.880 175.151 176.094 -0.105 0.000 1.027 46 V CA -0.652 61.601 62.300 -0.078 0.000 0.855 46 V CB 1.717 33.561 31.823 0.035 0.000 0.995 46 V HN 0.596 nan 8.190 nan 0.000 0.424 47 D N 6.985 127.354 120.400 -0.051 0.000 2.462 47 D HA 0.405 5.047 4.640 0.003 0.000 0.245 47 D C -1.806 174.621 176.300 0.211 0.000 1.122 47 D CA -1.869 52.225 54.000 0.157 0.000 0.864 47 D CB 2.781 43.688 40.800 0.178 0.000 1.098 47 D HN 0.265 nan 8.370 nan 0.000 0.541 48 P HA 0.005 nan 4.420 nan 0.000 0.249 48 P C -0.310 177.177 177.300 0.310 0.000 1.229 48 P CA 0.249 63.456 63.100 0.178 0.000 0.788 48 P CB 0.221 31.981 31.700 0.100 0.000 1.072 49 H N -0.433 118.761 119.070 0.208 0.000 3.108 49 H HA 0.598 5.156 4.556 0.003 0.000 0.301 49 H C -1.396 173.975 175.328 0.072 0.000 1.139 49 H CA -0.708 55.440 56.048 0.167 0.000 1.552 49 H CB 0.533 30.415 29.762 0.199 0.000 1.663 49 H HN -0.086 nan 8.280 nan 0.000 0.517 50 I N 4.920 125.636 120.570 0.243 0.000 2.649 50 I HA 0.152 4.324 4.170 0.003 0.000 0.289 50 I C -0.412 175.720 176.117 0.025 0.000 1.222 50 I CA -0.458 60.940 61.300 0.163 0.000 1.046 50 I CB 1.388 39.501 38.000 0.188 0.000 1.272 50 I HN 0.738 nan 8.210 nan 0.000 0.425 51 H N 5.295 124.477 119.070 0.187 0.000 2.370 51 H HA 0.371 4.928 4.556 0.003 0.000 0.304 51 H C 0.791 176.169 175.328 0.083 0.000 1.055 51 H CA 0.866 56.985 56.048 0.119 0.000 1.373 51 H CB 0.854 30.666 29.762 0.082 0.000 1.423 51 H HN 0.650 nan 8.280 nan 0.000 0.533 52 G N -0.326 108.589 108.800 0.193 0.000 2.649 52 G HA2 0.453 4.415 3.960 0.003 0.000 0.290 52 G HA3 0.453 4.415 3.960 0.003 0.000 0.290 52 G C -1.708 173.222 174.900 0.049 0.000 1.426 52 G CA -0.137 45.014 45.100 0.085 0.000 0.794 52 G HN 0.191 nan 8.290 nan 0.000 0.483 53 V N -0.201 119.698 119.914 -0.025 0.000 3.036 53 V HA 0.474 4.596 4.120 0.003 0.000 0.288 53 V C 0.263 176.220 176.094 -0.229 0.000 1.407 53 V CA 0.362 62.609 62.300 -0.087 0.000 0.983 53 V CB 1.577 33.371 31.823 -0.049 0.000 1.128 53 V HN 2.604 nan 8.190 nan 0.000 0.439 54 V N 3.563 123.301 119.914 -0.294 0.000 5.637 54 V HA -0.040 4.082 4.120 0.003 0.000 0.246 54 V C 1.529 177.516 176.094 -0.179 0.000 0.678 54 V CA 1.859 63.976 62.300 -0.306 0.000 0.578 54 V CB -2.190 29.279 31.823 -0.589 0.000 0.235 54 V HN 2.979 nan 8.190 nan 0.000 0.609 55 G N -0.089 108.644 108.800 -0.112 0.000 2.267 55 G HA2 0.036 3.998 3.960 0.003 0.000 0.257 55 G HA3 0.036 3.998 3.960 0.003 0.000 0.257 55 G C 0.764 175.619 174.900 -0.075 0.000 0.998 55 G CA 0.558 45.611 45.100 -0.079 0.000 0.620 55 G HN 2.675 nan 8.290 nan 0.000 0.529 56 A N 0.088 122.854 122.820 -0.090 0.000 2.331 56 A HA 0.611 4.933 4.320 0.003 0.000 0.283 56 A C -0.221 177.328 177.584 -0.057 0.000 1.142 56 A CA 0.424 52.414 52.037 -0.078 0.000 0.812 56 A CB 0.826 19.778 19.000 -0.081 0.000 1.074 56 A HN 0.363 nan 8.150 nan 0.000 0.497 57 D N 1.027 121.388 120.400 -0.065 0.000 2.780 57 D HA 0.460 5.102 4.640 0.003 0.000 0.242 57 D C 0.206 176.467 176.300 -0.065 0.000 1.135 57 D CA -0.078 53.899 54.000 -0.038 0.000 0.859 57 D CB 1.856 42.629 40.800 -0.044 0.000 1.530 57 D HN 0.432 nan 8.370 nan 0.000 0.493 61 C N 1.902 120.936 119.300 -0.443 0.000 4.350 61 C HA -0.140 4.322 4.460 0.003 0.000 0.302 61 C C -0.185 174.187 174.990 -1.030 0.000 1.390 61 C CA 0.069 58.458 59.018 -1.049 0.000 2.016 61 C CB -1.845 25.447 27.740 -0.746 0.000 1.271 61 C HN 0.385 nan 8.230 nan 0.000 0.760 62 D N 0.019 120.054 120.400 -0.608 0.000 3.032 62 D HA 0.183 4.824 4.640 0.003 0.000 0.241 62 D C 1.121 177.261 176.300 -0.266 0.000 1.196 62 D CA -0.074 53.725 54.000 -0.336 0.000 0.927 62 D CB -0.236 40.460 40.800 -0.174 0.000 1.129 62 D HN 0.592 nan 8.370 nan 0.000 0.458 63 F N 0.519 120.338 119.950 -0.217 0.000 2.091 63 F HA -0.273 4.256 4.527 0.003 0.000 0.299 63 F C 2.775 178.379 175.800 -0.327 0.000 1.103 63 F CA 0.679 58.434 58.000 -0.407 0.000 1.228 63 F CB -0.305 38.073 39.000 -1.036 0.000 0.984 63 F HN 0.117 nan 8.300 nan 0.000 0.477 64 S N -0.277 115.400 115.700 -0.039 0.000 2.359 64 S HA -0.170 4.301 4.470 0.003 0.000 0.223 64 S C 0.863 175.528 174.600 0.108 0.000 1.039 64 S CA 1.059 59.377 58.200 0.196 0.000 1.042 64 S CB -0.367 62.998 63.200 0.275 0.000 0.915 64 S HN 0.238 nan 8.310 nan 0.000 0.439 68 E N 0.809 120.915 120.200 -0.158 0.000 2.058 68 E HA -0.155 4.197 4.350 0.003 0.000 0.194 68 E C 1.610 178.176 176.600 -0.058 0.000 0.997 68 E CA 1.981 58.364 56.400 -0.027 0.000 0.801 68 E CB -0.406 29.353 29.700 0.099 0.000 0.746 68 E HN 0.373 nan 8.360 nan 0.000 0.450 69 F N 0.478 120.312 119.950 -0.193 0.000 2.146 69 F HA -0.033 4.496 4.527 0.003 0.000 0.298 69 F C 1.857 177.461 175.800 -0.327 0.000 1.096 69 F CA 1.151 59.016 58.000 -0.226 0.000 1.275 69 F CB -0.185 38.681 39.000 -0.224 0.000 1.008 69 F HN 0.026 nan 8.300 nan 0.000 0.480 70 L N -0.917 120.033 121.223 -0.456 0.000 2.187 70 L HA -0.266 4.076 4.340 0.003 0.000 0.213 70 L C 2.242 178.830 176.870 -0.470 0.000 1.100 70 L CA 0.923 55.446 54.840 -0.527 0.000 0.765 70 L CB -1.018 40.722 42.059 -0.532 0.000 0.904 70 L HN 0.176 nan 8.230 nan 0.000 0.437 71 Y N 0.377 120.451 120.300 -0.376 0.000 2.274 71 Y HA -0.215 4.337 4.550 0.003 0.000 0.290 71 Y C 3.006 178.492 175.900 -0.689 0.000 1.145 71 Y CA 1.026 58.927 58.100 -0.333 0.000 1.203 71 Y CB -0.928 37.458 38.460 -0.123 0.000 0.984 71 Y HN 0.298 nan 8.280 nan 0.000 0.533 72 S N -1.101 114.036 115.700 -0.939 0.000 2.603 72 S HA -0.067 4.404 4.470 0.003 0.000 0.229 72 S C 1.298 175.245 174.600 -1.088 0.000 0.972 72 S CA 0.487 57.591 58.200 -1.827 0.000 0.935 72 S CB -0.070 62.267 63.200 -1.439 0.000 0.769 72 S HN 0.331 nan 8.310 nan 0.000 0.536 73 Q N 0.305 119.688 119.800 -0.695 0.000 2.247 73 Q HA 0.313 4.654 4.340 0.003 0.000 0.211 73 Q C 1.273 177.263 176.000 -0.016 0.000 0.861 73 Q CA 0.536 56.151 55.803 -0.312 0.000 0.949 73 Q CB 0.412 28.985 28.738 -0.276 0.000 1.115 73 Q HN 0.725 nan 8.270 nan 0.000 0.507 74 G N 0.796 109.496 108.800 -0.167 0.000 2.153 74 G HA2 -0.254 3.708 3.960 0.003 0.000 0.252 74 G HA3 -0.254 3.708 3.960 0.003 0.000 0.252 74 G C 0.144 174.962 174.900 -0.136 0.000 0.994 74 G CA 0.378 45.375 45.100 -0.172 0.000 0.698 74 G HN 0.220 nan 8.290 nan 0.000 0.521 75 V N 1.643 121.514 119.914 -0.071 0.000 2.408 75 V HA 0.487 4.608 4.120 0.003 0.000 0.267 75 V C 1.469 177.581 176.094 0.030 0.000 1.047 75 V CA 0.776 63.010 62.300 -0.110 0.000 0.937 75 V CB 1.146 32.817 31.823 -0.253 0.000 0.999 75 V HN 0.647 nan 8.190 nan 0.000 0.472 76 T N -0.172 114.415 114.554 0.055 0.000 3.092 76 T HA 0.209 4.560 4.350 0.003 0.000 0.258 76 T C 0.457 175.250 174.700 0.155 0.000 1.031 76 T CA -0.149 62.055 62.100 0.174 0.000 0.925 76 T CB 0.125 69.041 68.868 0.079 0.000 1.036 76 T HN 0.560 nan 8.240 nan 0.000 0.544 77 T N 2.193 116.818 114.554 0.118 0.000 3.295 77 T HA 0.575 4.927 4.350 0.003 0.000 0.331 77 T C -1.522 173.279 174.700 0.167 0.000 1.142 77 T CA -0.867 61.296 62.100 0.105 0.000 1.078 77 T CB 1.436 70.327 68.868 0.039 0.000 1.150 77 T HN 0.433 nan 8.240 nan 0.000 0.465 78 F N 1.581 121.502 119.950 -0.048 0.000 2.662 78 F HA 0.906 5.435 4.527 0.003 0.000 0.312 78 F C -2.501 173.285 175.800 -0.023 0.000 1.113 78 F CA -1.554 56.423 58.000 -0.038 0.000 0.951 78 F CB 1.037 40.010 39.000 -0.046 0.000 1.344 78 F HN 0.295 nan 8.300 nan 0.000 0.462 79 L N 2.986 124.241 121.223 0.054 0.000 2.316 79 L HA 0.688 5.029 4.340 0.003 0.000 0.280 79 L C -0.027 176.896 176.870 0.088 0.000 1.006 79 L CA -1.227 53.570 54.840 -0.071 0.000 0.836 79 L CB 0.825 42.904 42.059 0.033 0.000 1.221 79 L HN 0.947 nan 8.230 nan 0.000 0.418 80 A N 3.064 125.872 122.820 -0.019 0.000 2.492 80 A HA 0.517 4.838 4.320 0.003 0.000 0.254 80 A C 0.179 177.815 177.584 0.087 0.000 1.091 80 A CA 0.093 52.254 52.037 0.206 0.000 0.768 80 A CB -0.345 18.841 19.000 0.311 0.000 1.028 80 A HN 0.686 nan 8.150 nan 0.000 0.498 81 T N 2.696 117.256 114.554 0.009 0.000 2.794 81 T HA 0.557 4.909 4.350 0.003 0.000 0.280 81 T C 0.776 175.437 174.700 -0.065 0.000 0.987 81 T CA -0.004 61.980 62.100 -0.193 0.000 0.993 81 T CB 1.263 69.762 68.868 -0.616 0.000 0.939 81 T HN 0.887 nan 8.240 nan 0.000 0.449 82 T N -0.222 114.318 114.554 -0.022 0.000 2.833 82 T HA 0.780 5.132 4.350 0.003 0.000 0.292 82 T C 0.444 175.232 174.700 0.147 0.000 1.031 82 T CA -0.631 61.515 62.100 0.076 0.000 0.937 82 T CB 0.683 69.568 68.868 0.028 0.000 1.256 82 T HN 0.621 nan 8.240 nan 0.000 0.551 83 V N -3.322 116.652 119.914 0.100 0.000 3.156 83 V HA 0.708 4.829 4.120 0.003 0.000 0.310 83 V C -0.098 176.093 176.094 0.161 0.000 1.234 83 V CA -1.414 60.953 62.300 0.112 0.000 1.065 83 V CB 1.270 32.975 31.823 -0.197 0.000 1.088 83 V HN 0.988 nan 8.190 nan 0.000 0.451 84 S N 0.940 116.870 115.700 0.383 0.000 2.544 84 S HA 0.472 4.944 4.470 0.003 0.000 0.290 84 S C 0.032 174.654 174.600 0.038 0.000 1.276 84 S CA 0.548 58.851 58.200 0.171 0.000 1.075 84 S CB 0.060 63.393 63.200 0.222 0.000 0.849 84 S HN 1.080 nan 8.310 nan 0.000 0.494 85 T N 1.091 115.561 114.554 -0.140 0.000 2.731 85 T HA 0.481 4.833 4.350 0.003 0.000 0.300 85 T C -0.478 173.914 174.700 -0.513 0.000 1.283 85 T CA -0.647 61.151 62.100 -0.504 0.000 1.005 85 T CB 0.947 69.644 68.868 -0.285 0.000 1.420 85 T HN 0.645 nan 8.240 nan 0.000 0.503 86 S N 0.966 116.298 115.700 -0.613 0.000 2.584 86 S HA 0.315 4.786 4.470 0.003 0.000 0.270 86 S C 1.580 176.121 174.600 -0.098 0.000 1.346 86 S CA -0.665 57.412 58.200 -0.205 0.000 1.018 86 S CB 0.245 63.382 63.200 -0.104 0.000 0.899 86 S HN 0.698 nan 8.310 nan 0.000 0.542 87 L N 0.549 121.761 121.223 -0.019 0.000 2.042 87 L HA -0.160 4.182 4.340 0.003 0.000 0.210 87 L C 2.865 179.730 176.870 -0.009 0.000 1.076 87 L CA 2.088 56.929 54.840 0.001 0.000 0.749 87 L CB -0.521 41.559 42.059 0.035 0.000 0.893 87 L HN 1.033 nan 8.230 nan 0.000 0.432 88 E N 0.517 120.712 120.200 -0.009 0.000 2.021 88 E HA -0.278 4.074 4.350 0.003 0.000 0.200 88 E C 1.224 177.812 176.600 -0.020 0.000 1.015 88 E CA 1.262 57.657 56.400 -0.008 0.000 0.824 88 E CB -0.019 29.680 29.700 -0.003 0.000 0.762 88 E HN 0.317 nan 8.360 nan 0.000 0.454 92 E N 2.040 122.256 120.200 0.026 0.000 2.047 92 E HA -0.061 4.290 4.350 0.003 0.000 0.191 92 E C 1.868 178.505 176.600 0.063 0.000 0.987 92 E CA 1.178 57.598 56.400 0.035 0.000 0.799 92 E CB 0.033 29.742 29.700 0.016 0.000 0.752 92 E HN 0.213 nan 8.360 nan 0.000 0.449 93 I N 1.104 121.712 120.570 0.063 0.000 2.208 93 I HA -0.304 3.868 4.170 0.003 0.000 0.245 93 I C 2.509 178.719 176.117 0.154 0.000 1.097 93 I CA 0.960 62.333 61.300 0.122 0.000 1.363 93 I CB -0.228 37.828 38.000 0.094 0.000 1.051 93 I HN 0.235 nan 8.210 nan 0.000 0.413 94 L N 0.151 121.425 121.223 0.084 0.000 2.093 94 L HA -0.189 4.152 4.340 0.003 0.000 0.208 94 L C 2.760 179.664 176.870 0.057 0.000 1.085 94 L CA 1.161 56.034 54.840 0.054 0.000 0.755 94 L CB -0.564 41.514 42.059 0.031 0.000 0.904 94 L HN 0.255 nan 8.230 nan 0.000 0.435 95 R N 0.703 121.243 120.500 0.068 0.000 2.075 95 R HA -0.146 4.196 4.340 0.003 0.000 0.232 95 R C 2.212 178.574 176.300 0.102 0.000 1.126 95 R CA 1.294 57.433 56.100 0.066 0.000 0.963 95 R CB 0.075 30.408 30.300 0.055 0.000 0.858 95 R HN 0.267 nan 8.270 nan 0.000 0.435 96 K N -0.278 120.219 120.400 0.162 0.000 2.167 96 K HA 0.026 4.348 4.320 0.003 0.000 0.203 96 K C 2.045 178.851 176.600 0.344 0.000 1.052 96 K CA 0.926 57.368 56.287 0.258 0.000 0.956 96 K CB 0.049 32.715 32.500 0.277 0.000 0.735 96 K HN 0.190 nan 8.250 nan 0.000 0.451 97 A N 1.852 124.809 122.820 0.228 0.000 1.902 97 A HA -0.192 4.130 4.320 0.003 0.000 0.217 97 A C 2.132 179.664 177.584 -0.087 0.000 1.181 97 A CA 1.445 53.346 52.037 -0.226 0.000 0.623 97 A CB -0.442 18.353 19.000 -0.342 0.000 0.818 97 A HN 0.214 nan 8.150 nan 0.000 0.443 98 R N -0.191 120.303 120.500 -0.010 0.000 2.080 98 R HA -0.183 4.159 4.340 0.003 0.000 0.236 98 R C 1.571 177.887 176.300 0.027 0.000 1.137 98 R CA 2.049 58.146 56.100 -0.005 0.000 0.943 98 R CB -0.395 29.909 30.300 0.007 0.000 0.846 98 R HN 0.450 nan 8.270 nan 0.000 0.431 99 D N -0.506 119.937 120.400 0.072 0.000 2.104 99 D HA -0.220 4.422 4.640 0.003 0.000 0.194 99 D C 1.645 178.002 176.300 0.095 0.000 0.994 99 D CA 1.328 55.377 54.000 0.081 0.000 0.830 99 D CB -0.531 40.334 40.800 0.110 0.000 0.959 99 D HN 0.313 nan 8.370 nan 0.000 0.452 100 Y N 1.301 121.622 120.300 0.036 0.000 2.165 100 Y HA -0.184 4.367 4.550 0.003 0.000 0.286 100 Y C 2.262 178.145 175.900 -0.028 0.000 1.155 100 Y CA 1.351 59.473 58.100 0.037 0.000 1.164 100 Y CB -0.261 38.246 38.460 0.079 0.000 0.978 100 Y HN -0.072 nan 8.280 nan 0.000 0.513 101 I N -0.523 120.061 120.570 0.025 0.000 2.252 101 I HA -0.325 3.846 4.170 0.003 0.000 0.245 101 I C 2.249 178.314 176.117 -0.085 0.000 1.102 101 I CA 1.222 62.491 61.300 -0.052 0.000 1.385 101 I CB -0.494 37.476 38.000 -0.050 0.000 1.064 101 I HN 0.234 nan 8.210 nan 0.000 0.414 102 L N 0.402 121.590 121.223 -0.058 0.000 2.127 102 L HA -0.219 4.122 4.340 0.003 0.000 0.211 102 L C 2.327 179.154 176.870 -0.073 0.000 1.089 102 L CA 1.516 56.325 54.840 -0.052 0.000 0.757 102 L CB -0.435 41.607 42.059 -0.028 0.000 0.899 102 L HN 0.289 nan 8.230 nan 0.000 0.434 103 E N -0.567 119.566 120.200 -0.111 0.000 2.250 103 E HA 0.011 4.362 4.350 0.003 0.000 0.192 103 E C 0.174 176.667 176.600 -0.179 0.000 0.986 103 E CA 0.311 56.632 56.400 -0.132 0.000 0.849 103 E CB 0.264 29.883 29.700 -0.135 0.000 0.797 103 E HN 0.450 nan 8.360 nan 0.000 0.482 104 N N 1.529 120.075 118.700 -0.258 0.000 2.844 104 N HA 0.090 4.832 4.740 0.003 0.000 0.268 104 N C -2.152 173.281 175.510 -0.129 0.000 1.574 104 N CA -0.903 52.010 53.050 -0.227 0.000 0.838 104 N CB 1.310 39.542 38.487 -0.425 0.000 1.177 104 N HN 0.045 nan 8.380 nan 0.000 0.495 105 P HA -0.172 nan 4.420 nan 0.000 0.216 105 P C 0.780 178.065 177.300 -0.023 0.000 1.154 105 P CA 1.523 64.594 63.100 -0.048 0.000 0.865 105 P CB 0.217 31.894 31.700 -0.038 0.000 0.789 106 S N -1.908 113.788 115.700 -0.007 0.000 2.526 106 S HA 0.171 4.643 4.470 0.003 0.000 0.247 106 S C 0.610 175.250 174.600 0.067 0.000 1.076 106 S CA -0.566 57.646 58.200 0.020 0.000 1.105 106 S CB -1.148 62.061 63.200 0.015 0.000 0.793 106 S HN 0.109 nan 8.310 nan 0.000 0.458 107 T N 1.644 116.238 114.554 0.067 0.000 2.860 107 T HA 0.236 4.587 4.350 0.003 0.000 0.299 107 T C 1.445 176.236 174.700 0.151 0.000 1.045 107 T CA 0.216 62.405 62.100 0.149 0.000 1.071 107 T CB 0.716 69.679 68.868 0.158 0.000 0.985 107 T HN 0.493 nan 8.240 nan 0.000 0.537 108 S N 3.035 118.871 115.700 0.227 0.000 2.522 108 S HA 0.060 4.532 4.470 0.003 0.000 0.227 108 S C 0.787 175.384 174.600 -0.004 0.000 0.986 108 S CA -0.259 58.061 58.200 0.200 0.000 0.929 108 S CB -0.398 62.980 63.200 0.297 0.000 0.769 108 S HN 0.592 nan 8.310 nan 0.000 0.529 109 L N 2.660 123.792 121.223 -0.151 0.000 2.485 109 L HA 0.297 4.639 4.340 0.003 0.000 0.279 109 L C 0.927 177.577 176.870 -0.365 0.000 1.124 109 L CA -0.097 54.371 54.840 -0.620 0.000 0.888 109 L CB 0.340 42.080 42.059 -0.531 0.000 1.217 109 L HN 0.230 nan 8.230 nan 0.000 0.464 110 L N 4.614 125.615 121.223 -0.370 0.000 2.179 110 L HA 0.285 4.627 4.340 0.003 0.000 0.208 110 L C 0.972 177.708 176.870 -0.223 0.000 1.096 110 L CA 1.183 55.893 54.840 -0.216 0.000 0.779 110 L CB -0.103 41.859 42.059 -0.162 0.000 0.922 110 L HN 0.882 nan 8.230 nan 0.000 0.443 111 G N -1.348 107.266 108.800 -0.310 0.000 2.398 111 G HA2 0.158 4.120 3.960 0.003 0.000 0.251 111 G HA3 0.158 4.120 3.960 0.003 0.000 0.251 111 G C -1.670 173.085 174.900 -0.242 0.000 1.277 111 G CA -0.261 44.685 45.100 -0.257 0.000 0.927 111 G HN -0.190 nan 8.290 nan 0.000 0.477 112 V N 0.740 120.574 119.914 -0.133 0.000 2.581 112 V HA 0.605 4.726 4.120 0.003 0.000 0.303 112 V C -0.327 175.787 176.094 0.033 0.000 1.041 112 V CA -0.602 61.668 62.300 -0.050 0.000 0.907 112 V CB 1.606 33.417 31.823 -0.020 0.000 0.994 112 V HN 0.868 nan 8.190 nan 0.000 0.442 113 H N 4.892 123.919 119.070 -0.072 0.000 2.541 113 H HA 0.538 5.096 4.556 0.003 0.000 0.316 113 H C -0.987 174.304 175.328 -0.063 0.000 1.043 113 H CA -1.033 54.969 56.048 -0.076 0.000 1.232 113 H CB 1.069 30.755 29.762 -0.126 0.000 1.406 113 H HN 0.550 nan 8.280 nan 0.000 0.469 114 L N 5.696 127.062 121.223 0.238 0.000 2.312 114 L HA 0.168 4.509 4.340 0.003 0.000 0.287 114 L C 0.347 177.266 176.870 0.080 0.000 1.091 114 L CA 0.072 54.968 54.840 0.093 0.000 0.846 114 L CB 0.607 42.711 42.059 0.076 0.000 1.219 114 L HN 0.643 nan 8.230 nan 0.000 0.439 115 E N 3.879 124.025 120.200 -0.090 0.000 2.014 115 E HA 0.486 4.838 4.350 0.003 0.000 0.275 115 E C 0.263 176.881 176.600 0.031 0.000 0.997 115 E CA -0.009 56.361 56.400 -0.049 0.000 0.804 115 E CB 0.895 30.520 29.700 -0.124 0.000 1.090 115 E HN 0.769 nan 8.360 nan 0.000 0.401 116 G N 5.008 113.762 108.800 -0.076 0.000 2.655 116 G HA2 -0.173 3.789 3.960 0.003 0.000 0.680 116 G HA3 -0.173 3.789 3.960 0.003 0.000 0.680 116 G C -2.377 172.334 174.900 -0.315 0.000 1.302 116 G CA -0.393 44.564 45.100 -0.239 0.000 0.872 116 G HN 0.476 nan 8.290 nan 0.000 0.540 117 P HA 0.183 nan 4.420 nan 0.000 0.257 117 P C -0.105 177.031 177.300 -0.272 0.000 1.281 117 P CA 0.346 63.225 63.100 -0.369 0.000 0.826 117 P CB -0.024 31.508 31.700 -0.279 0.000 1.237 118 Y N 2.038 122.347 120.300 0.015 0.000 2.930 118 Y HA 0.262 4.814 4.550 0.003 0.000 0.386 118 Y C 1.421 177.350 175.900 0.047 0.000 1.185 118 Y CA -1.265 56.864 58.100 0.049 0.000 1.922 118 Y CB -1.159 37.356 38.460 0.091 0.000 2.006 118 Y HN 0.052 nan 8.280 nan 0.000 0.431 119 I N -2.491 118.120 120.570 0.068 0.000 3.337 119 I HA 0.785 4.957 4.170 0.003 0.000 0.303 119 I C 0.084 176.221 176.117 0.032 0.000 1.116 119 I CA -1.474 59.840 61.300 0.023 0.000 0.998 119 I CB 1.989 39.919 38.000 -0.116 0.000 1.269 119 I HN 0.025 nan 8.210 nan 0.000 0.495 120 S N 0.375 116.098 115.700 0.039 0.000 2.578 120 S HA 0.405 4.877 4.470 0.003 0.000 0.283 120 S C 0.332 174.952 174.600 0.034 0.000 1.195 120 S CA -0.744 57.483 58.200 0.044 0.000 1.050 120 S CB 1.811 65.041 63.200 0.050 0.000 1.012 120 S HN 0.727 nan 8.310 nan 0.000 0.511 121 K N 0.819 121.238 120.400 0.032 0.000 2.288 121 K HA -0.014 4.308 4.320 0.003 0.000 0.201 121 K C 1.570 178.193 176.600 0.038 0.000 1.048 121 K CA 0.916 57.220 56.287 0.028 0.000 0.956 121 K CB 0.005 32.519 32.500 0.023 0.000 0.746 121 K HN 0.668 nan 8.250 nan 0.000 0.461 122 E N 0.927 121.153 120.200 0.043 0.000 2.204 122 E HA -0.111 4.241 4.350 0.003 0.000 0.194 122 E C 0.676 177.311 176.600 0.058 0.000 0.989 122 E CA 0.922 57.349 56.400 0.044 0.000 0.824 122 E CB 0.131 29.856 29.700 0.042 0.000 0.756 122 E HN 0.058 nan 8.360 nan 0.000 0.477 123 K N 1.268 121.716 120.400 0.081 0.000 3.167 123 K HA 0.124 4.446 4.320 0.003 0.000 0.208 123 K C 0.836 177.569 176.600 0.221 0.000 1.159 123 K CA -0.043 56.322 56.287 0.131 0.000 1.018 123 K CB 0.680 33.251 32.500 0.118 0.000 0.927 123 K HN 0.172 nan 8.250 nan 0.000 0.476 124 K N -0.433 120.047 120.400 0.134 0.000 2.525 124 K HA 0.023 4.345 4.320 0.003 0.000 0.192 124 K C 1.111 177.816 176.600 0.176 0.000 1.029 124 K CA 0.665 57.007 56.287 0.092 0.000 1.029 124 K CB -0.045 32.484 32.500 0.049 0.000 0.814 124 K HN 0.174 nan 8.250 nan 0.000 0.503 125 G N 1.878 110.815 108.800 0.229 0.000 2.685 125 G HA2 -0.461 3.501 3.960 0.003 0.000 0.329 125 G HA3 -0.461 3.501 3.960 0.003 0.000 0.329 125 G C 0.876 175.840 174.900 0.106 0.000 1.271 125 G CA 0.965 46.189 45.100 0.207 0.000 1.003 125 G HN 0.636 nan 8.290 nan 0.000 0.549 126 A N -0.109 122.748 122.820 0.062 0.000 2.415 126 A HA 0.440 4.762 4.320 0.003 0.000 0.248 126 A C 0.820 178.348 177.584 -0.093 0.000 1.299 126 A CA 0.316 52.331 52.037 -0.036 0.000 0.899 126 A CB -0.269 18.680 19.000 -0.085 0.000 0.997 126 A HN 0.615 nan 8.150 nan 0.000 0.506 127 H N 0.136 119.171 119.070 -0.059 0.000 2.629 127 H HA 0.175 4.733 4.556 0.003 0.000 0.357 127 H C 0.044 175.350 175.328 -0.036 0.000 1.121 127 H CA 0.408 56.412 56.048 -0.073 0.000 1.406 127 H CB 1.270 30.945 29.762 -0.145 0.000 1.456 127 H HN 0.242 nan 8.280 nan 0.000 0.579 128 S N 1.729 117.495 115.700 0.110 0.000 2.455 128 S HA -0.037 4.435 4.470 0.003 0.000 0.278 128 S C 1.403 176.023 174.600 0.033 0.000 1.216 128 S CA -0.512 57.722 58.200 0.057 0.000 1.055 128 S CB 0.273 63.515 63.200 0.071 0.000 0.939 128 S HN 0.711 nan 8.310 nan 0.000 0.494 129 E N 4.106 124.306 120.200 0.000 0.000 2.219 129 E HA -0.202 4.150 4.350 0.003 0.000 0.198 129 E C 1.359 177.924 176.600 -0.058 0.000 0.998 129 E CA 1.265 57.656 56.400 -0.015 0.000 0.818 129 E CB 0.053 29.745 29.700 -0.014 0.000 0.741 129 E HN 0.688 nan 8.360 nan 0.000 0.477 130 K N -0.600 119.714 120.400 -0.144 0.000 2.280 130 K HA -0.138 4.184 4.320 0.003 0.000 0.202 130 K C 1.598 178.000 176.600 -0.330 0.000 1.047 130 K CA 1.006 57.132 56.287 -0.268 0.000 0.942 130 K CB -0.046 32.209 32.500 -0.409 0.000 0.739 130 K HN 0.333 nan 8.250 nan 0.000 0.457 131 H N -0.328 118.745 119.070 0.006 0.000 2.648 131 H HA 0.210 4.768 4.556 0.003 0.000 0.265 131 H C 0.598 175.917 175.328 -0.015 0.000 0.961 131 H CA -0.102 55.945 56.048 -0.003 0.000 1.185 131 H CB 0.384 30.142 29.762 -0.006 0.000 1.449 131 H HN 0.033 nan 8.280 nan 0.000 0.523 132 I N 3.882 124.491 120.570 0.065 0.000 2.618 132 I HA 0.045 4.216 4.170 0.003 0.000 0.284 132 I C 0.749 176.902 176.117 0.060 0.000 1.146 132 I CA 0.379 61.696 61.300 0.028 0.000 1.425 132 I CB 0.321 38.319 38.000 -0.003 0.000 1.383 132 I HN 0.142 nan 8.210 nan 0.000 0.562 133 R N 7.299 127.862 120.500 0.106 0.000 2.765 133 R HA 0.406 4.748 4.340 0.003 0.000 0.277 133 R C -3.401 173.044 176.300 0.242 0.000 1.028 133 R CA -1.411 54.772 56.100 0.138 0.000 0.860 133 R CB 1.161 31.535 30.300 0.122 0.000 1.270 133 R HN 0.183 nan 8.270 nan 0.000 0.484 134 P HA 0.215 nan 4.420 nan 0.000 0.272 134 P C -2.373 174.955 177.300 0.047 0.000 1.230 134 P CA -0.889 62.282 63.100 0.119 0.000 0.788 134 P CB 0.355 32.086 31.700 0.052 0.000 0.949 135 P HA 0.149 nan 4.420 nan 0.000 0.277 135 P C -0.458 176.711 177.300 -0.219 0.000 1.271 135 P CA -0.089 62.645 63.100 -0.610 0.000 0.795 135 P CB 0.684 31.728 31.700 -1.094 0.000 1.101 136 S N -2.309 113.293 115.700 -0.164 0.000 2.565 136 S HA 0.223 4.695 4.470 0.003 0.000 0.269 136 S C 0.865 175.426 174.600 -0.066 0.000 1.153 136 S CA -0.501 57.654 58.200 -0.076 0.000 0.835 136 S CB 1.544 64.732 63.200 -0.021 0.000 1.122 136 S HN 0.310 nan 8.310 nan 0.000 0.462 137 E N 1.183 121.355 120.200 -0.046 0.000 2.130 137 E HA -0.140 4.212 4.350 0.003 0.000 0.196 137 E C 1.934 178.521 176.600 -0.021 0.000 0.998 137 E CA 1.862 58.240 56.400 -0.037 0.000 0.806 137 E CB -0.086 29.597 29.700 -0.028 0.000 0.738 137 E HN 0.630 nan 8.360 nan 0.000 0.459 138 R N -0.190 120.305 120.500 -0.009 0.000 2.062 138 R HA -0.019 4.323 4.340 0.003 0.000 0.226 138 R C 2.257 178.568 176.300 0.019 0.000 1.125 138 R CA 1.313 57.416 56.100 0.005 0.000 0.966 138 R CB -0.068 30.239 30.300 0.012 0.000 0.861 138 R HN 0.223 nan 8.270 nan 0.000 0.433 139 E N 0.227 120.445 120.200 0.030 0.000 2.153 139 E HA -0.202 4.150 4.350 0.003 0.000 0.194 139 E C 1.784 178.424 176.600 0.066 0.000 0.988 139 E CA 0.907 57.350 56.400 0.072 0.000 0.811 139 E CB 0.051 29.833 29.700 0.137 0.000 0.746 139 E HN 0.145 nan 8.360 nan 0.000 0.466 140 L N 0.753 121.986 121.223 0.017 0.000 2.201 140 L HA -0.153 4.189 4.340 0.003 0.000 0.212 140 L C 2.497 179.374 176.870 0.012 0.000 1.105 140 L CA 1.530 56.374 54.840 0.007 0.000 0.775 140 L CB -0.597 41.436 42.059 -0.044 0.000 0.913 140 L HN 0.095 nan 8.230 nan 0.000 0.440 141 S N -1.486 114.220 115.700 0.009 0.000 2.423 141 S HA -0.133 4.338 4.470 0.003 0.000 0.231 141 S C 1.630 176.240 174.600 0.017 0.000 1.014 141 S CA 0.759 58.964 58.200 0.007 0.000 0.965 141 S CB -0.350 62.853 63.200 0.005 0.000 0.785 141 S HN 0.428 nan 8.310 nan 0.000 0.495 142 E N 1.016 121.234 120.200 0.029 0.000 2.478 142 E HA 0.192 4.544 4.350 0.003 0.000 0.198 142 E C 0.203 176.824 176.600 0.036 0.000 1.046 142 E CA 0.236 56.656 56.400 0.033 0.000 0.870 142 E CB -0.128 29.597 29.700 0.041 0.000 0.818 142 E HN 0.673 nan 8.360 nan 0.000 0.527 143 I N 1.593 122.187 120.570 0.039 0.000 2.330 143 I HA 0.248 4.420 4.170 0.003 0.000 0.289 143 I C -0.003 176.126 176.117 0.020 0.000 1.001 143 I CA -0.377 60.947 61.300 0.040 0.000 1.193 143 I CB 0.917 38.956 38.000 0.066 0.000 1.345 143 I HN -0.218 nan 8.210 nan 0.000 0.461 144 D N 3.148 123.556 120.400 0.013 0.000 2.792 144 D HA 0.133 4.774 4.640 0.003 0.000 0.335 144 D C -0.732 175.564 176.300 -0.007 0.000 1.353 144 D CA -0.363 53.637 54.000 0.000 0.000 0.839 144 D CB 1.954 42.753 40.800 -0.002 0.000 1.396 144 D HN 0.275 nan 8.370 nan 0.000 0.479 145 S N 0.437 116.128 115.700 -0.016 0.000 2.593 145 S HA 0.057 4.529 4.470 0.003 0.000 0.303 145 S C -1.541 173.044 174.600 -0.025 0.000 1.267 145 S CA -0.331 57.853 58.200 -0.026 0.000 1.047 145 S CB 0.472 63.655 63.200 -0.028 0.000 0.777 145 S HN 0.263 nan 8.310 nan 0.000 0.498 146 P HA 0.154 nan 4.420 nan 0.000 0.256 146 P C -0.197 177.065 177.300 -0.063 0.000 1.335 146 P CA 0.015 63.074 63.100 -0.067 0.000 0.808 146 P CB -0.417 31.220 31.700 -0.104 0.000 1.305 147 A N 0.900 123.700 122.820 -0.034 0.000 2.488 147 A HA 0.348 4.670 4.320 0.003 0.000 0.249 147 A C 0.539 178.105 177.584 -0.030 0.000 1.083 147 A CA 0.353 52.379 52.037 -0.018 0.000 0.768 147 A CB 0.302 19.306 19.000 0.007 0.000 1.017 147 A HN -0.018 nan 8.150 nan 0.000 0.496 151 T N 6.394 121.154 114.554 0.344 0.000 2.767 151 T HA 0.736 5.088 4.350 0.003 0.000 0.288 151 T C -0.416 174.456 174.700 0.287 0.000 0.963 151 T CA -0.035 62.238 62.100 0.289 0.000 1.019 151 T CB 0.383 69.414 68.868 0.272 0.000 0.923 151 T HN 0.451 nan 8.240 nan 0.000 0.468 152 F N 0.652 120.650 119.950 0.080 0.000 2.629 152 F HA 0.882 5.410 4.527 0.003 0.000 0.316 152 F C -0.810 174.992 175.800 0.004 0.000 1.081 152 F CA -1.835 56.202 58.000 0.061 0.000 0.954 152 F CB 1.013 40.042 39.000 0.048 0.000 1.337 152 F HN 0.521 nan 8.300 nan 0.000 0.474 153 A N 2.301 125.057 122.820 -0.107 0.000 2.260 153 A HA 0.632 4.954 4.320 0.003 0.000 0.314 153 A C -2.293 175.223 177.584 -0.112 0.000 1.257 153 A CA -1.815 50.108 52.037 -0.189 0.000 0.871 153 A CB 0.468 19.460 19.000 -0.014 0.000 1.166 153 A HN 0.639 nan 8.150 nan 0.000 0.522 154 P HA -0.181 nan 4.420 nan 0.000 0.221 154 P C 1.257 178.558 177.300 0.002 0.000 1.145 154 P CA 1.359 64.300 63.100 -0.265 0.000 0.795 154 P CB 0.338 31.864 31.700 -0.290 0.000 0.775 155 E N -0.408 119.816 120.200 0.040 0.000 2.371 155 E HA -0.043 4.309 4.350 0.003 0.000 0.194 155 E C 0.997 177.651 176.600 0.091 0.000 1.012 155 E CA -0.019 56.434 56.400 0.088 0.000 0.860 155 E CB -0.701 29.045 29.700 0.076 0.000 0.811 155 E HN 0.236 nan 8.360 nan 0.000 0.502 156 I N 2.255 122.877 120.570 0.087 0.000 3.045 156 I HA -0.105 4.067 4.170 0.003 0.000 0.288 156 I C 0.812 176.982 176.117 0.087 0.000 1.238 156 I CA 0.183 61.537 61.300 0.090 0.000 1.396 156 I CB 0.531 38.598 38.000 0.113 0.000 1.355 156 I HN 0.146 nan 8.210 nan 0.000 0.601 157 E N 4.157 124.398 120.200 0.068 0.000 2.414 157 E HA -0.034 4.318 4.350 0.003 0.000 0.263 157 E C 0.466 177.085 176.600 0.031 0.000 1.000 157 E CA 0.496 56.928 56.400 0.052 0.000 0.914 157 E CB 0.634 30.358 29.700 0.041 0.000 0.948 157 E HN 0.768 nan 8.360 nan 0.000 0.444 158 S N 1.251 116.969 115.700 0.030 0.000 3.270 158 S HA -0.279 4.193 4.470 0.003 0.000 0.293 158 S C 1.237 175.835 174.600 -0.003 0.000 1.278 158 S CA 1.079 59.279 58.200 0.000 0.000 1.038 158 S CB -1.769 61.408 63.200 -0.039 0.000 1.218 158 S HN 0.789 nan 8.310 nan 0.000 0.659 159 S N 0.988 116.725 115.700 0.061 0.000 2.423 159 S HA -0.252 4.220 4.470 0.003 0.000 0.238 159 S C 1.338 176.047 174.600 0.181 0.000 1.028 159 S CA 1.673 59.923 58.200 0.084 0.000 1.000 159 S CB -0.407 62.888 63.200 0.159 0.000 0.797 159 S HN 0.707 nan 8.310 nan 0.000 0.487 160 E N 1.868 122.201 120.200 0.222 0.000 2.204 160 E HA 0.065 4.416 4.350 0.003 0.000 0.195 160 E C 1.882 178.470 176.600 -0.019 0.000 0.990 160 E CA 0.883 57.344 56.400 0.101 0.000 0.821 160 E CB -0.636 29.043 29.700 -0.036 0.000 0.750 160 E HN 0.560 nan 8.360 nan 0.000 0.477 161 L N 0.197 121.387 121.223 -0.054 0.000 2.191 161 L HA -0.133 4.209 4.340 0.003 0.000 0.212 161 L C 2.035 178.829 176.870 -0.127 0.000 1.103 161 L CA 0.730 55.511 54.840 -0.097 0.000 0.769 161 L CB -0.460 41.530 42.059 -0.116 0.000 0.908 161 L HN 0.197 nan 8.230 nan 0.000 0.438 162 L N -0.382 120.736 121.223 -0.174 0.000 2.261 162 L HA -0.219 4.123 4.340 0.003 0.000 0.216 162 L C 2.374 179.141 176.870 -0.172 0.000 1.114 162 L CA 0.852 55.554 54.840 -0.231 0.000 0.777 162 L CB -0.485 41.300 42.059 -0.456 0.000 0.910 162 L HN 0.315 nan 8.230 nan 0.000 0.440 163 L N -0.602 120.549 121.223 -0.119 0.000 2.261 163 L HA -0.200 4.142 4.340 0.003 0.000 0.216 163 L C 2.592 179.411 176.870 -0.085 0.000 1.114 163 L CA 1.010 55.793 54.840 -0.095 0.000 0.777 163 L CB -0.462 41.529 42.059 -0.113 0.000 0.910 163 L HN 0.233 nan 8.230 nan 0.000 0.440 164 R N -0.176 120.274 120.500 -0.083 0.000 2.236 164 R HA -0.007 4.335 4.340 0.003 0.000 0.208 164 R C 2.105 178.372 176.300 -0.055 0.000 1.036 164 R CA 0.582 56.643 56.100 -0.066 0.000 1.001 164 R CB -0.030 30.234 30.300 -0.061 0.000 0.896 164 R HN 0.366 nan 8.270 nan 0.000 0.464 165 L N -0.137 121.051 121.223 -0.059 0.000 2.291 165 L HA -0.097 4.244 4.340 0.003 0.000 0.214 165 L C 2.071 178.920 176.870 -0.036 0.000 1.120 165 L CA 0.506 55.322 54.840 -0.040 0.000 0.799 165 L CB -0.364 41.675 42.059 -0.032 0.000 0.925 165 L HN 0.001 nan 8.230 nan 0.000 0.446 166 V N 1.276 121.164 119.914 -0.042 0.000 2.287 166 V HA -0.304 3.818 4.120 0.003 0.000 0.248 166 V C 2.554 178.627 176.094 -0.034 0.000 1.053 166 V CA 2.258 64.537 62.300 -0.036 0.000 1.027 166 V CB -0.737 31.063 31.823 -0.039 0.000 0.646 166 V HN 0.639 nan 8.190 nan 0.000 0.447 167 K N 0.810 121.187 120.400 -0.037 0.000 2.574 167 K HA -0.114 4.208 4.320 0.003 0.000 0.193 167 K C 1.392 177.975 176.600 -0.029 0.000 1.035 167 K CA 1.084 57.351 56.287 -0.034 0.000 0.982 167 K CB -0.216 32.263 32.500 -0.035 0.000 0.795 167 K HN 0.396 nan 8.250 nan 0.000 0.491 168 R N 1.429 121.912 120.500 -0.028 0.000 2.586 168 R HA 0.014 4.356 4.340 0.003 0.000 0.306 168 R C -0.664 175.621 176.300 -0.025 0.000 1.079 168 R CA 0.070 56.156 56.100 -0.024 0.000 1.083 168 R CB -0.083 30.205 30.300 -0.020 0.000 1.306 168 R HN 0.202 nan 8.270 nan 0.000 0.567 169 D N 1.029 121.413 120.400 -0.028 0.000 2.746 169 D HA -0.177 4.465 4.640 0.003 0.000 0.236 169 D C -0.988 175.293 176.300 -0.032 0.000 1.129 169 D CA 0.757 54.739 54.000 -0.030 0.000 0.691 169 D CB -1.005 39.776 40.800 -0.031 0.000 1.077 169 D HN 0.343 nan 8.370 nan 0.000 0.432 170 I N 0.021 120.574 120.570 -0.028 0.000 2.465 170 I HA 0.344 4.516 4.170 0.003 0.000 0.291 170 I C 0.371 176.473 176.117 -0.024 0.000 1.014 170 I CA -1.227 60.058 61.300 -0.026 0.000 1.093 170 I CB 2.085 40.077 38.000 -0.014 0.000 1.267 170 I HN -0.228 nan 8.210 nan 0.000 0.431 171 V N 6.888 126.782 119.914 -0.032 0.000 2.465 171 V HA 0.331 4.452 4.120 0.003 0.000 0.279 171 V C 0.258 176.359 176.094 0.012 0.000 1.045 171 V CA -0.488 61.800 62.300 -0.020 0.000 0.938 171 V CB 1.409 33.206 31.823 -0.045 0.000 0.986 171 V HN 0.463 nan 8.190 nan 0.000 0.467 172 L N 3.846 125.110 121.223 0.068 0.000 2.334 172 L HA 0.589 4.930 4.340 0.003 0.000 0.277 172 L C 0.300 177.306 176.870 0.227 0.000 1.075 172 L CA 0.223 55.174 54.840 0.186 0.000 0.804 172 L CB 1.668 43.847 42.059 0.200 0.000 1.174 172 L HN 0.700 nan 8.230 nan 0.000 0.438 173 S N 1.570 117.439 115.700 0.281 0.000 2.548 173 S HA 0.735 5.207 4.470 0.003 0.000 0.276 173 S C -0.764 173.827 174.600 -0.015 0.000 1.129 173 S CA -0.552 57.731 58.200 0.138 0.000 0.931 173 S CB 1.670 64.904 63.200 0.058 0.000 1.068 173 S HN 0.667 nan 8.310 nan 0.000 0.480 174 A N 2.792 125.562 122.820 -0.084 0.000 2.331 174 A HA 0.901 5.223 4.320 0.003 0.000 0.283 174 A C 0.595 178.073 177.584 -0.176 0.000 1.142 174 A CA 0.122 51.971 52.037 -0.313 0.000 0.812 174 A CB 0.311 19.280 19.000 -0.051 0.000 1.074 174 A HN 1.435 nan 8.150 nan 0.000 0.497 175 G N 0.072 108.738 108.800 -0.223 0.000 2.523 175 G HA2 0.483 4.445 3.960 0.003 0.000 0.291 175 G HA3 0.483 4.445 3.960 0.003 0.000 0.291 175 G C -0.774 174.080 174.900 -0.076 0.000 1.450 175 G CA -0.621 44.378 45.100 -0.168 0.000 0.790 175 G HN 1.135 nan 8.290 nan 0.000 0.496 176 H N -1.343 117.726 119.070 -0.003 0.000 2.499 176 H HA -0.102 4.456 4.556 0.003 0.000 0.321 176 H C 0.287 175.599 175.328 -0.027 0.000 1.026 176 H CA 1.641 57.700 56.048 0.017 0.000 1.077 176 H CB -1.210 28.549 29.762 -0.004 0.000 1.612 176 H HN 1.024 nan 8.280 nan 0.000 0.374 177 S N 0.411 116.131 115.700 0.032 0.000 2.550 177 S HA 0.544 5.016 4.470 0.003 0.000 0.270 177 S C 0.527 175.131 174.600 0.006 0.000 1.145 177 S CA -0.510 57.695 58.200 0.008 0.000 0.852 177 S CB 1.388 64.560 63.200 -0.048 0.000 1.119 177 S HN 0.447 nan 8.310 nan 0.000 0.465 178 I N 1.336 121.919 120.570 0.022 0.000 3.816 178 I HA 0.669 4.841 4.170 0.003 0.000 0.334 178 I C 0.533 176.675 176.117 0.041 0.000 1.551 178 I CA -0.817 60.499 61.300 0.027 0.000 1.153 178 I CB 0.048 38.071 38.000 0.039 0.000 1.197 178 I HN 0.557 nan 8.210 nan 0.000 0.439 179 A N 1.962 124.806 122.820 0.040 0.000 2.511 179 A HA 0.405 4.727 4.320 0.003 0.000 0.242 179 A C 0.975 178.617 177.584 0.097 0.000 1.069 179 A CA 0.497 52.579 52.037 0.075 0.000 0.763 179 A CB -0.069 18.982 19.000 0.085 0.000 1.001 179 A HN 0.644 nan 8.150 nan 0.000 0.498 180 T N -0.157 114.473 114.554 0.126 0.000 2.816 180 T HA 0.316 4.668 4.350 0.003 0.000 0.282 180 T C 0.899 175.729 174.700 0.218 0.000 0.993 180 T CA 0.272 62.466 62.100 0.157 0.000 0.994 180 T CB 0.231 69.194 68.868 0.158 0.000 1.025 180 T HN 0.640 nan 8.240 nan 0.000 0.529 181 F N 1.437 121.437 119.950 0.083 0.000 2.065 181 F HA -0.136 4.393 4.527 0.003 0.000 0.298 181 F C 2.426 178.335 175.800 0.183 0.000 1.112 181 F CA 1.996 60.060 58.000 0.105 0.000 1.212 181 F CB -0.310 38.721 39.000 0.052 0.000 0.975 181 F HN 0.615 nan 8.300 nan 0.000 0.476 182 E N 0.471 120.846 120.200 0.292 0.000 2.106 182 E HA -0.205 4.147 4.350 0.003 0.000 0.192 182 E C 2.100 178.776 176.600 0.126 0.000 0.984 182 E CA 1.582 58.087 56.400 0.175 0.000 0.806 182 E CB -0.522 29.302 29.700 0.207 0.000 0.750 182 E HN 0.654 nan 8.360 nan 0.000 0.458 183 E N 0.124 120.423 120.200 0.165 0.000 2.110 183 E HA -0.112 4.240 4.350 0.003 0.000 0.193 183 E C 0.994 177.739 176.600 0.241 0.000 0.988 183 E CA 0.174 56.691 56.400 0.194 0.000 0.804 183 E CB -0.153 29.656 29.700 0.182 0.000 0.745 183 E HN 0.077 nan 8.360 nan 0.000 0.458 187 F N 0.427 120.271 119.950 -0.177 0.000 2.270 187 F HA 0.017 4.546 4.527 0.003 0.000 0.295 187 F C 2.234 177.898 175.800 -0.228 0.000 1.087 187 F CA 0.885 58.772 58.000 -0.187 0.000 1.365 187 F CB -0.201 38.716 39.000 -0.139 0.000 1.056 187 F HN 0.084 nan 8.300 nan 0.000 0.506 188 Y N 1.368 121.481 120.300 -0.312 0.000 2.128 188 Y HA -0.261 4.290 4.550 0.002 0.000 0.284 188 Y C 2.283 178.117 175.900 -0.110 0.000 1.154 188 Y CA 1.704 59.667 58.100 -0.227 0.000 1.149 188 Y CB -0.397 37.947 38.460 -0.194 0.000 0.976 188 Y HN -0.196 nan 8.280 nan 0.000 0.505 189 K N 0.545 120.863 120.400 -0.137 0.000 2.152 189 K HA -0.132 4.190 4.320 0.003 0.000 0.206 189 K C 1.524 177.994 176.600 -0.217 0.000 1.048 189 K CA 1.532 57.709 56.287 -0.184 0.000 0.933 189 K CB -0.169 32.279 32.500 -0.087 0.000 0.721 189 K HN 0.333 nan 8.250 nan 0.000 0.447 190 E N -1.113 118.962 120.200 -0.208 0.000 2.465 190 E HA 0.118 4.470 4.350 0.003 0.000 0.191 190 E C 0.771 177.282 176.600 -0.149 0.000 1.053 190 E CA 0.599 56.887 56.400 -0.188 0.000 0.869 190 E CB 0.615 30.172 29.700 -0.238 0.000 0.977 190 E HN 0.421 nan 8.360 nan 0.000 0.483 191 G N 0.440 109.128 108.800 -0.187 0.000 2.195 191 G HA2 -0.266 3.696 3.960 0.003 0.000 0.224 191 G HA3 -0.266 3.696 3.960 0.003 0.000 0.224 191 G C 0.444 175.306 174.900 -0.063 0.000 0.990 191 G CA 0.102 45.116 45.100 -0.145 0.000 0.639 191 G HN 0.160 nan 8.290 nan 0.000 0.514 192 V N 1.166 121.081 119.914 0.002 0.000 2.421 192 V HA 0.395 4.517 4.120 0.003 0.000 0.271 192 V C 0.780 176.970 176.094 0.160 0.000 1.031 192 V CA 0.880 63.246 62.300 0.111 0.000 1.032 192 V CB 0.963 32.913 31.823 0.211 0.000 1.009 192 V HN 0.356 nan 8.190 nan 0.000 0.477 193 K N 4.976 125.483 120.400 0.180 0.000 3.239 193 K HA 0.457 4.779 4.320 0.003 0.000 0.204 193 K C -0.094 176.628 176.600 0.203 0.000 1.126 193 K CA -0.317 56.125 56.287 0.258 0.000 0.948 193 K CB 0.862 33.465 32.500 0.171 0.000 0.818 193 K HN 0.619 nan 8.250 nan 0.000 0.480 194 R N 0.975 121.608 120.500 0.221 0.000 2.643 194 R HA 0.487 4.828 4.340 0.003 0.000 0.269 194 R C -1.662 174.728 176.300 0.151 0.000 1.037 194 R CA -0.552 55.633 56.100 0.142 0.000 0.894 194 R CB 1.312 31.667 30.300 0.091 0.000 1.238 194 R HN 0.098 nan 8.270 nan 0.000 0.459 195 I N 2.133 122.760 120.570 0.095 0.000 2.498 195 I HA 0.281 4.453 4.170 0.003 0.000 0.290 195 I C -0.253 175.911 176.117 0.079 0.000 1.032 195 I CA -0.872 60.479 61.300 0.085 0.000 1.073 195 I CB 2.576 40.634 38.000 0.098 0.000 1.251 195 I HN 0.565 nan 8.210 nan 0.000 0.426 196 T N 3.499 118.065 114.554 0.019 0.000 2.869 196 T HA 0.129 4.481 4.350 0.003 0.000 0.295 196 T C -0.022 174.607 174.700 -0.117 0.000 0.987 196 T CA -0.074 62.005 62.100 -0.035 0.000 1.109 196 T CB 0.008 68.818 68.868 -0.096 0.000 0.932 196 T HN 0.787 nan 8.240 nan 0.000 0.518 197 H N 0.191 119.357 119.070 0.161 0.000 1.828 197 H HA -0.220 4.338 4.556 0.003 0.000 0.319 197 H C -0.524 174.864 175.328 0.099 0.000 0.826 197 H CA -0.232 55.867 56.048 0.085 0.000 1.059 197 H CB -2.386 27.367 29.762 -0.015 0.000 1.545 197 H HN 0.531 nan 8.280 nan 0.000 0.285 198 F N 3.818 123.843 119.950 0.125 0.000 2.538 198 F HA 0.286 4.814 4.527 0.003 0.000 0.371 198 F C -1.657 174.188 175.800 0.074 0.000 1.087 198 F CA -2.159 55.882 58.000 0.069 0.000 1.250 198 F CB 1.213 40.231 39.000 0.030 0.000 1.110 198 F HN 0.317 nan 8.300 nan 0.000 0.570 199 P HA 0.140 nan 4.420 nan 0.000 0.290 199 P C -1.312 175.815 177.300 -0.289 0.000 1.519 199 P CA -0.186 62.465 63.100 -0.748 0.000 1.189 199 P CB -0.108 30.852 31.700 -1.232 0.000 1.569 200 N N 0.975 119.614 118.700 -0.102 0.000 2.458 200 N HA 0.320 5.061 4.740 0.003 0.000 0.258 200 N C 1.320 176.814 175.510 -0.027 0.000 1.219 200 N CA 1.243 54.243 53.050 -0.084 0.000 0.902 200 N CB -0.298 38.105 38.487 -0.140 0.000 1.076 200 N HN 0.090 nan 8.380 nan 0.000 0.455 201 G N 0.534 109.308 108.800 -0.044 0.000 2.136 201 G HA2 -0.242 3.720 3.960 0.003 0.000 0.242 201 G HA3 -0.242 3.720 3.960 0.003 0.000 0.242 201 G C -0.343 174.525 174.900 -0.054 0.000 0.989 201 G CA -0.183 44.902 45.100 -0.025 0.000 0.682 201 G HN 0.416 nan 8.290 nan 0.000 0.522 202 L N -0.902 120.268 121.223 -0.089 0.000 2.354 202 L HA 0.666 5.008 4.340 0.003 0.000 0.264 202 L C 0.379 177.183 176.870 -0.110 0.000 1.008 202 L CA -1.531 53.245 54.840 -0.107 0.000 0.819 202 L CB 1.786 43.742 42.059 -0.170 0.000 1.339 202 L HN 0.051 nan 8.230 nan 0.000 0.420 203 K N 2.322 122.667 120.400 -0.091 0.000 2.355 203 K HA 0.262 4.584 4.320 0.003 0.000 0.270 203 K C -2.458 174.023 176.600 -0.198 0.000 1.003 203 K CA -0.748 55.480 56.287 -0.098 0.000 0.957 203 K CB 0.605 33.073 32.500 -0.053 0.000 0.939 203 K HN 0.101 nan 8.250 nan 0.000 0.482 204 P HA 0.030 nan 4.420 nan 0.000 0.273 204 P C -1.044 175.937 177.300 -0.533 0.000 1.250 204 P CA -0.575 62.316 63.100 -0.347 0.000 0.793 204 P CB 0.398 31.940 31.700 -0.263 0.000 1.011 205 L N 2.446 123.465 121.223 -0.340 0.000 2.410 205 L HA 0.152 4.494 4.340 0.003 0.000 0.273 205 L C -0.269 176.445 176.870 -0.261 0.000 1.144 205 L CA 0.628 55.323 54.840 -0.242 0.000 0.863 205 L CB -0.689 41.311 42.059 -0.097 0.000 1.140 205 L HN 0.381 nan 8.230 nan 0.000 0.463 206 H N 1.789 120.841 119.070 -0.030 0.000 2.670 206 H HA 0.249 4.807 4.556 0.003 0.000 0.361 206 H C 0.367 175.657 175.328 -0.065 0.000 1.169 206 H CA -0.147 55.878 56.048 -0.039 0.000 1.198 206 H CB 1.110 30.820 29.762 -0.086 0.000 1.700 206 H HN 0.833 nan 8.280 nan 0.000 0.542 207 H N -0.038 119.106 119.070 0.123 0.000 2.422 207 H HA -0.119 4.438 4.556 0.003 0.000 0.298 207 H C 1.972 177.311 175.328 0.018 0.000 1.098 207 H CA 1.775 57.849 56.048 0.043 0.000 1.315 207 H CB 0.365 30.140 29.762 0.022 0.000 1.382 207 H HN 0.417 nan 8.280 nan 0.000 0.523 208 R N -0.391 119.810 120.500 -0.499 0.000 2.140 208 R HA 0.122 4.463 4.340 0.003 0.000 0.200 208 R C 0.129 176.328 176.300 -0.168 0.000 1.069 208 R CA 0.078 56.010 56.100 -0.280 0.000 1.088 208 R CB 0.801 30.881 30.300 -0.366 0.000 1.012 208 R HN 0.106 nan 8.270 nan 0.000 0.500 209 E N 1.964 122.081 120.200 -0.138 0.000 2.046 209 E HA 0.046 4.398 4.350 0.003 0.000 0.279 209 E C 0.708 177.296 176.600 -0.020 0.000 0.989 209 E CA -0.119 56.259 56.400 -0.037 0.000 0.798 209 E CB 1.284 31.003 29.700 0.030 0.000 1.086 209 E HN 0.441 nan 8.360 nan 0.000 0.399 210 I N 0.831 121.370 120.570 -0.051 0.000 3.428 210 I HA 0.209 4.381 4.170 0.003 0.000 0.286 210 I C 1.057 177.190 176.117 0.028 0.000 1.287 210 I CA 0.253 61.530 61.300 -0.038 0.000 1.396 210 I CB -0.189 37.756 38.000 -0.092 0.000 1.062 210 I HN 0.459 nan 8.210 nan 0.000 0.471 211 G N 2.228 111.086 108.800 0.097 0.000 2.649 211 G HA2 -0.320 3.641 3.960 0.003 0.000 0.281 211 G HA3 -0.320 3.641 3.960 0.003 0.000 0.281 211 G C 0.520 175.455 174.900 0.059 0.000 1.325 211 G CA 0.381 45.534 45.100 0.088 0.000 0.916 211 G HN 0.406 nan 8.290 nan 0.000 0.562 212 I N 0.182 120.719 120.570 -0.055 0.000 2.286 212 I HA -0.182 3.990 4.170 0.003 0.000 0.248 212 I C 3.076 179.114 176.117 -0.133 0.000 1.115 212 I CA 2.081 63.238 61.300 -0.239 0.000 1.392 212 I CB -0.823 37.039 38.000 -0.230 0.000 1.065 212 I HN 0.647 nan 8.210 nan 0.000 0.418 213 T N 0.709 115.233 114.554 -0.049 0.000 2.684 213 T HA -0.150 4.201 4.350 0.003 0.000 0.267 213 T C 1.921 176.715 174.700 0.156 0.000 1.036 213 T CA 1.682 63.822 62.100 0.067 0.000 1.148 213 T CB -0.687 68.100 68.868 -0.135 0.000 0.863 213 T HN 0.594 nan 8.240 nan 0.000 0.436 214 G N 0.922 109.763 108.800 0.069 0.000 2.402 214 G HA2 -0.021 3.941 3.960 0.003 0.000 0.216 214 G HA3 -0.021 3.941 3.960 0.003 0.000 0.216 214 G C 1.848 176.819 174.900 0.118 0.000 1.162 214 G CA 0.895 46.047 45.100 0.087 0.000 0.777 214 G HN 0.578 nan 8.290 nan 0.000 0.539 215 A N 0.911 123.801 122.820 0.117 0.000 1.908 215 A HA 0.117 4.439 4.320 0.003 0.000 0.218 215 A C 2.694 180.181 177.584 -0.162 0.000 1.181 215 A CA 2.154 54.176 52.037 -0.025 0.000 0.627 215 A CB -1.056 17.656 19.000 -0.481 0.000 0.818 215 A HN 0.547 nan 8.150 nan 0.000 0.445 216 G N -0.714 107.976 108.800 -0.183 0.000 2.443 216 G HA2 -0.040 3.922 3.960 0.003 0.000 0.219 216 G HA3 -0.040 3.922 3.960 0.003 0.000 0.219 216 G C 1.507 176.273 174.900 -0.223 0.000 1.131 216 G CA 0.945 45.915 45.100 -0.216 0.000 0.775 216 G HN 0.437 nan 8.290 nan 0.000 0.547 217 L N -0.710 120.458 121.223 -0.091 0.000 2.127 217 L HA 0.165 4.507 4.340 0.003 0.000 0.203 217 L C 2.568 179.413 176.870 -0.042 0.000 1.080 217 L CA 0.151 54.949 54.840 -0.071 0.000 0.768 217 L CB -0.323 41.756 42.059 0.033 0.000 0.924 217 L HN 0.193 nan 8.230 nan 0.000 0.444 218 L N 0.206 121.426 121.223 -0.006 0.000 2.027 218 L HA -0.040 4.302 4.340 0.003 0.000 0.206 218 L C 0.939 177.807 176.870 -0.003 0.000 1.074 218 L CA 1.419 56.267 54.840 0.013 0.000 0.745 218 L CB -0.229 41.870 42.059 0.067 0.000 0.898 218 L HN 0.006 nan 8.230 nan 0.000 0.433 219 L N 1.023 122.221 121.223 -0.041 0.000 2.361 219 L HA 0.066 4.408 4.340 0.003 0.000 0.278 219 L C 1.119 177.981 176.870 -0.014 0.000 1.113 219 L CA -0.256 54.541 54.840 -0.071 0.000 0.849 219 L CB 0.342 42.253 42.059 -0.246 0.000 1.155 219 L HN 0.185 nan 8.230 nan 0.000 0.452 220 D N 1.736 122.154 120.400 0.031 0.000 2.144 220 D HA -0.145 4.496 4.640 0.003 0.000 0.200 220 D C 1.143 177.481 176.300 0.063 0.000 0.978 220 D CA 1.338 55.361 54.000 0.039 0.000 0.833 220 D CB 0.204 41.032 40.800 0.045 0.000 0.961 220 D HN 0.689 nan 8.370 nan 0.000 0.470 221 D N 0.067 120.539 120.400 0.120 0.000 2.328 221 D HA -0.019 4.622 4.640 0.003 0.000 0.221 221 D C 0.336 176.726 176.300 0.150 0.000 1.072 221 D CA -0.097 53.980 54.000 0.129 0.000 0.850 221 D CB -0.064 40.821 40.800 0.142 0.000 0.922 221 D HN -0.084 nan 8.370 nan 0.000 0.516 222 V N 1.099 121.099 119.914 0.143 0.000 2.385 222 V HA 0.148 4.269 4.120 0.003 0.000 0.269 222 V C 0.553 176.668 176.094 0.037 0.000 1.043 222 V CA -0.634 61.749 62.300 0.137 0.000 0.906 222 V CB 1.005 32.900 31.823 0.119 0.000 0.995 222 V HN -0.018 nan 8.190 nan 0.000 0.467 223 K N 5.451 125.874 120.400 0.039 0.000 2.118 223 K HA 0.706 5.028 4.320 0.003 0.000 0.267 223 K C -1.010 175.571 176.600 -0.031 0.000 0.991 223 K CA -0.552 55.733 56.287 -0.004 0.000 0.916 223 K CB 1.515 34.022 32.500 0.011 0.000 1.041 223 K HN 0.480 nan 8.250 nan 0.000 0.455 224 L N 1.782 122.962 121.223 -0.072 0.000 2.362 224 L HA 0.381 4.722 4.340 0.003 0.000 0.275 224 L C -0.024 176.853 176.870 0.012 0.000 0.998 224 L CA -0.855 53.939 54.840 -0.077 0.000 0.820 224 L CB 1.797 43.664 42.059 -0.321 0.000 1.270 224 L HN 0.525 nan 8.230 nan 0.000 0.415 225 E N 3.401 123.652 120.200 0.085 0.000 2.354 225 E HA 0.497 4.849 4.350 0.003 0.000 0.269 225 E C -1.100 175.581 176.600 0.135 0.000 1.036 225 E CA -0.249 56.213 56.400 0.104 0.000 0.876 225 E CB 1.372 31.162 29.700 0.150 0.000 1.009 225 E HN 0.370 nan 8.360 nan 0.000 0.416 226 L N 4.245 125.516 121.223 0.080 0.000 2.436 226 L HA 0.461 4.803 4.340 0.003 0.000 0.268 226 L C -0.562 176.326 176.870 0.030 0.000 0.974 226 L CA -0.688 54.215 54.840 0.107 0.000 0.826 226 L CB 1.631 43.774 42.059 0.139 0.000 1.291 226 L HN 0.455 nan 8.230 nan 0.000 0.406 227 I N 2.505 123.085 120.570 0.018 0.000 2.306 227 I HA 0.157 4.329 4.170 0.003 0.000 0.288 227 I C 0.045 176.177 176.117 0.026 0.000 1.036 227 I CA -0.238 61.015 61.300 -0.078 0.000 1.221 227 I CB 1.125 38.954 38.000 -0.285 0.000 1.385 227 I HN 0.643 nan 8.210 nan 0.000 0.472 228 C N 4.107 123.426 119.300 0.032 0.000 2.874 228 C HA 0.093 4.555 4.460 0.003 0.000 0.523 228 C C 1.408 176.480 174.990 0.138 0.000 1.234 228 C CA -0.585 58.526 59.018 0.156 0.000 1.485 228 C CB -1.994 25.822 27.740 0.126 0.000 1.916 228 C HN 0.732 nan 8.230 nan 0.000 0.630 229 D N -0.452 120.031 120.400 0.138 0.000 2.349 229 D HA 0.162 4.804 4.640 0.003 0.000 0.214 229 D C 1.578 177.985 176.300 0.178 0.000 1.063 229 D CA 0.675 54.746 54.000 0.117 0.000 0.847 229 D CB -0.178 40.677 40.800 0.093 0.000 0.933 229 D HN 0.493 nan 8.370 nan 0.000 0.513 230 G N -0.514 108.441 108.800 0.258 0.000 2.162 230 G HA2 -0.301 3.660 3.960 0.003 0.000 0.260 230 G HA3 -0.301 3.660 3.960 0.003 0.000 0.260 230 G C 0.798 175.730 174.900 0.055 0.000 0.976 230 G CA 0.521 45.720 45.100 0.165 0.000 0.655 230 G HN 0.388 nan 8.290 nan 0.000 0.533 231 V N -1.388 118.574 119.914 0.080 0.000 3.058 231 V HA 0.181 4.303 4.120 0.003 0.000 0.233 231 V C 1.953 178.025 176.094 -0.037 0.000 1.255 231 V CA 1.663 63.965 62.300 0.004 0.000 1.267 231 V CB -0.277 31.537 31.823 -0.016 0.000 1.049 231 V HN 0.335 nan 8.190 nan 0.000 0.486 232 H N -0.027 119.024 119.070 -0.032 0.000 2.457 232 H HA 0.221 4.779 4.556 0.003 0.000 0.294 232 H C -0.219 175.085 175.328 -0.040 0.000 1.064 232 H CA 1.016 57.032 56.048 -0.054 0.000 1.330 232 H CB 0.096 29.818 29.762 -0.066 0.000 1.395 232 H HN 0.190 nan 8.280 nan 0.000 0.541 233 L N -0.118 121.167 121.223 0.103 0.000 2.464 233 L HA 0.265 4.607 4.340 0.003 0.000 0.266 233 L C -0.137 176.720 176.870 -0.022 0.000 0.965 233 L CA -0.669 54.198 54.840 0.045 0.000 0.833 233 L CB 2.089 44.207 42.059 0.098 0.000 1.296 233 L HN 0.008 nan 8.230 nan 0.000 0.405 234 S N 1.237 116.886 115.700 -0.085 0.000 2.600 234 S HA 0.302 4.773 4.470 0.003 0.000 0.265 234 S C 1.187 175.583 174.600 -0.340 0.000 1.325 234 S CA -0.106 57.985 58.200 -0.181 0.000 1.002 234 S CB 0.829 63.942 63.200 -0.145 0.000 0.921 234 S HN 0.744 nan 8.310 nan 0.000 0.554 235 R N 0.324 120.445 120.500 -0.632 0.000 2.152 235 R HA -0.009 4.333 4.340 0.003 0.000 0.232 235 R C 0.125 176.163 176.300 -0.438 0.000 1.117 235 R CA 1.091 56.573 56.100 -1.030 0.000 0.981 235 R CB -0.672 28.794 30.300 -1.390 0.000 0.870 235 R HN 0.629 nan 8.270 nan 0.000 0.451 239 K N 0.472 120.893 120.400 0.035 0.000 2.147 239 K HA -0.116 4.205 4.320 0.003 0.000 0.205 239 K C 2.053 178.728 176.600 0.125 0.000 1.049 239 K CA 1.840 58.172 56.287 0.074 0.000 0.936 239 K CB 0.022 32.535 32.500 0.021 0.000 0.722 239 K HN 0.327 nan 8.250 nan 0.000 0.446 240 L N 0.606 121.881 121.223 0.086 0.000 2.005 240 L HA -0.133 4.209 4.340 0.003 0.000 0.207 240 L C 1.938 178.868 176.870 0.100 0.000 1.072 240 L CA 1.527 56.414 54.840 0.078 0.000 0.744 240 L CB -0.516 41.581 42.059 0.064 0.000 0.895 240 L HN -0.029 nan 8.230 nan 0.000 0.433 241 V N -0.864 119.138 119.914 0.147 0.000 2.343 241 V HA -0.314 3.808 4.120 0.003 0.000 0.247 241 V C 2.329 178.516 176.094 0.156 0.000 1.051 241 V CA 1.951 64.337 62.300 0.143 0.000 1.036 241 V CB -1.095 30.844 31.823 0.193 0.000 0.654 241 V HN 0.636 nan 8.190 nan 0.000 0.451 242 Y N 1.490 121.845 120.300 0.091 0.000 2.128 242 Y HA -0.274 4.278 4.550 0.003 0.000 0.284 242 Y C 2.592 178.526 175.900 0.058 0.000 1.154 242 Y CA 2.239 60.401 58.100 0.103 0.000 1.149 242 Y CB -0.396 38.083 38.460 0.031 0.000 0.976 242 Y HN 0.159 nan 8.280 nan 0.000 0.505 243 K N -0.487 119.854 120.400 -0.098 0.000 2.032 243 K HA -0.161 4.161 4.320 0.003 0.000 0.209 243 K C 1.947 178.446 176.600 -0.168 0.000 1.048 243 K CA 1.961 58.120 56.287 -0.214 0.000 0.927 243 K CB -0.381 32.087 32.500 -0.053 0.000 0.712 243 K HN 0.292 nan 8.250 nan 0.000 0.441 244 V N 1.295 121.165 119.914 -0.074 0.000 2.379 244 V HA -0.167 3.955 4.120 0.003 0.000 0.245 244 V C 2.030 178.083 176.094 -0.069 0.000 1.044 244 V CA 1.624 63.890 62.300 -0.057 0.000 1.036 244 V CB -0.202 31.607 31.823 -0.023 0.000 0.664 244 V HN 0.288 nan 8.190 nan 0.000 0.453 245 K N -0.809 119.554 120.400 -0.063 0.000 2.334 245 K HA 0.123 4.445 4.320 0.003 0.000 0.195 245 K C 0.028 176.607 176.600 -0.034 0.000 1.045 245 K CA 0.005 56.264 56.287 -0.047 0.000 1.004 245 K CB 0.303 32.775 32.500 -0.047 0.000 0.837 245 K HN 0.299 nan 8.250 nan 0.000 0.510 246 K N -1.319 119.025 120.400 -0.094 0.000 1.383 246 K HA -0.206 4.115 4.320 0.003 0.000 0.667 246 K C 0.854 177.537 176.600 0.139 0.000 2.564 246 K CA 0.786 57.014 56.287 -0.099 0.000 1.862 246 K CB -1.319 31.144 32.500 -0.061 0.000 2.791 246 K HN 0.181 nan 8.250 nan 0.000 0.165 247 A N 1.630 124.617 122.820 0.278 0.000 1.958 247 A HA -0.282 4.040 4.320 0.003 0.000 0.221 247 A C 1.711 179.394 177.584 0.166 0.000 1.178 247 A CA 2.344 54.564 52.037 0.305 0.000 0.642 247 A CB -0.445 18.740 19.000 0.309 0.000 0.816 247 A HN 0.682 nan 8.150 nan 0.000 0.453 248 N N -0.396 118.381 118.700 0.130 0.000 2.272 248 N HA -0.130 4.612 4.740 0.003 0.000 0.185 248 N C 1.524 177.077 175.510 0.072 0.000 1.014 248 N CA 1.293 54.407 53.050 0.107 0.000 0.870 248 N CB -0.246 38.297 38.487 0.092 0.000 0.975 248 N HN 0.547 nan 8.380 nan 0.000 0.433 249 G N 0.083 108.917 108.800 0.057 0.000 3.088 249 G HA2 0.260 4.222 3.960 0.003 0.000 0.217 249 G HA3 0.260 4.222 3.960 0.003 0.000 0.217 249 G C 0.491 175.393 174.900 0.004 0.000 1.159 249 G CA -0.189 44.922 45.100 0.019 0.000 0.760 249 G HN 0.095 nan 8.290 nan 0.000 0.550 250 I N 0.766 121.351 120.570 0.024 0.000 2.441 250 I HA 0.373 4.545 4.170 0.003 0.000 0.295 250 I C -0.882 175.196 176.117 -0.064 0.000 0.994 250 I CA -0.952 60.336 61.300 -0.020 0.000 1.144 250 I CB 2.757 40.754 38.000 -0.005 0.000 1.314 250 I HN -0.313 nan 8.210 nan 0.000 0.445 251 V N 6.882 126.761 119.914 -0.058 0.000 2.376 251 V HA 0.283 4.405 4.120 0.003 0.000 0.287 251 V C -0.136 175.920 176.094 -0.063 0.000 1.015 251 V CA -0.658 61.619 62.300 -0.038 0.000 0.834 251 V CB 1.491 33.322 31.823 0.013 0.000 1.001 251 V HN 0.371 nan 8.190 nan 0.000 0.428 252 L N 5.500 126.646 121.223 -0.130 0.000 2.456 252 L HA 0.458 4.799 4.340 0.003 0.000 0.272 252 L C 0.074 176.919 176.870 -0.042 0.000 1.189 252 L CA 0.823 55.542 54.840 -0.201 0.000 0.846 252 L CB 1.291 43.109 42.059 -0.402 0.000 1.111 252 L HN 0.457 nan 8.230 nan 0.000 0.475 253 V N 2.358 122.217 119.914 -0.092 0.000 3.147 253 V HA 0.343 4.464 4.120 0.003 0.000 0.306 253 V C 0.412 176.464 176.094 -0.070 0.000 1.209 253 V CA -0.229 62.095 62.300 0.040 0.000 1.023 253 V CB 2.432 34.306 31.823 0.085 0.000 1.059 253 V HN 0.867 nan 8.190 nan 0.000 0.435 254 T N 0.790 115.368 114.554 0.040 0.000 3.021 254 T HA 0.083 4.435 4.350 0.003 0.000 0.245 254 T C 0.855 175.528 174.700 -0.045 0.000 1.028 254 T CA 1.193 63.301 62.100 0.012 0.000 1.139 254 T CB -0.270 68.705 68.868 0.178 0.000 0.884 254 T HN 1.016 nan 8.240 nan 0.000 0.457 255 D N 1.288 121.660 120.400 -0.048 0.000 2.837 255 D HA -0.135 4.506 4.640 0.003 0.000 0.230 255 D C -0.074 176.286 176.300 0.101 0.000 1.152 255 D CA 0.757 54.704 54.000 -0.088 0.000 0.736 255 D CB -1.404 39.200 40.800 -0.328 0.000 1.084 255 D HN 0.373 nan 8.370 nan 0.000 0.429 256 S N -0.446 115.336 115.700 0.138 0.000 2.564 256 S HA 0.481 4.953 4.470 0.003 0.000 0.278 256 S C 0.669 175.381 174.600 0.187 0.000 1.333 256 S CA -0.252 58.037 58.200 0.148 0.000 1.048 256 S CB 0.384 63.690 63.200 0.176 0.000 0.900 256 S HN 0.404 nan 8.310 nan 0.000 0.505 257 I N 1.468 122.109 120.570 0.119 0.000 3.217 257 I HA 0.542 4.714 4.170 0.003 0.000 0.308 257 I C 1.488 177.632 176.117 0.045 0.000 1.091 257 I CA -0.854 60.500 61.300 0.090 0.000 1.013 257 I CB 0.818 38.828 38.000 0.017 0.000 1.250 257 I HN 0.655 nan 8.210 nan 0.000 0.496 258 S N 1.934 117.645 115.700 0.019 0.000 2.381 258 S HA -0.281 4.191 4.470 0.003 0.000 0.230 258 S C 1.984 176.567 174.600 -0.029 0.000 1.052 258 S CA 2.225 60.415 58.200 -0.015 0.000 1.068 258 S CB -0.739 62.447 63.200 -0.025 0.000 0.918 258 S HN 0.868 nan 8.310 nan 0.000 0.448 259 A N 1.529 124.335 122.820 -0.024 0.000 2.076 259 A HA 0.358 4.679 4.320 0.003 0.000 0.220 259 A C 1.281 178.846 177.584 -0.031 0.000 1.160 259 A CA 1.141 53.160 52.037 -0.030 0.000 0.653 259 A CB -1.396 17.586 19.000 -0.029 0.000 0.801 259 A HN 1.017 nan 8.150 nan 0.000 0.455 260 A N -1.105 121.709 122.820 -0.011 0.000 2.566 260 A HA 0.404 4.725 4.320 0.003 0.000 0.245 260 A C 1.757 179.361 177.584 0.033 0.000 1.056 260 A CA 0.795 52.838 52.037 0.011 0.000 0.757 260 A CB -0.830 18.242 19.000 0.120 0.000 0.979 260 A HN 2.100 nan 8.150 nan 0.000 0.508 261 G N 1.207 109.994 108.800 -0.021 0.000 2.225 261 G HA2 -0.216 3.746 3.960 0.003 0.000 0.254 261 G HA3 -0.216 3.746 3.960 0.003 0.000 0.254 261 G C 0.128 175.038 174.900 0.016 0.000 0.988 261 G CA 0.488 45.644 45.100 0.095 0.000 0.625 261 G HN 0.901 nan 8.290 nan 0.000 0.527 262 L N -0.258 120.950 121.223 -0.026 0.000 2.358 262 L HA 0.690 5.032 4.340 0.003 0.000 0.268 262 L C 0.652 177.505 176.870 -0.029 0.000 1.032 262 L CA -1.372 53.453 54.840 -0.025 0.000 0.805 262 L CB 0.866 42.905 42.059 -0.034 0.000 1.253 262 L HN -0.066 nan 8.230 nan 0.000 0.452 263 K N 0.319 120.707 120.400 -0.021 0.000 2.276 263 K HA 0.107 4.429 4.320 0.003 0.000 0.259 263 K C -0.639 175.945 176.600 -0.026 0.000 1.001 263 K CA -0.380 55.894 56.287 -0.021 0.000 0.927 263 K CB 0.141 32.633 32.500 -0.014 0.000 0.969 263 K HN 0.316 nan 8.250 nan 0.000 0.490 264 D N -0.020 120.364 120.400 -0.027 0.000 2.406 264 D HA 0.280 4.922 4.640 0.003 0.000 0.234 264 D C 0.759 177.044 176.300 -0.024 0.000 1.196 264 D CA 1.248 55.231 54.000 -0.028 0.000 0.881 264 D CB 0.680 41.464 40.800 -0.026 0.000 1.205 264 D HN 0.592 nan 8.370 nan 0.000 0.453 265 G N -0.669 108.117 108.800 -0.025 0.000 2.513 265 G HA2 0.352 4.314 3.960 0.003 0.000 0.182 265 G HA3 0.352 4.314 3.960 0.003 0.000 0.182 265 G C -1.389 173.497 174.900 -0.024 0.000 1.190 265 G CA -0.444 44.643 45.100 -0.022 0.000 0.987 265 G HN 0.490 nan 8.290 nan 0.000 0.479 266 T N 0.794 115.335 114.554 -0.023 0.000 2.991 266 T HA 0.736 5.088 4.350 0.003 0.000 0.303 266 T C 0.114 174.799 174.700 -0.025 0.000 1.015 266 T CA 0.286 62.371 62.100 -0.024 0.000 1.007 266 T CB 1.602 70.457 68.868 -0.022 0.000 1.034 266 T HN 1.248 nan 8.240 nan 0.000 0.446 267 T N -0.622 113.915 114.554 -0.028 0.000 2.544 267 T HA 0.898 5.250 4.350 0.003 0.000 0.244 267 T C -0.173 174.508 174.700 -0.032 0.000 0.829 267 T CA -0.526 61.556 62.100 -0.029 0.000 1.210 267 T CB 1.317 70.166 68.868 -0.031 0.000 1.487 267 T HN 0.737 nan 8.240 nan 0.000 0.488 268 T N -1.212 113.321 114.554 -0.035 0.000 2.841 268 T HA 0.736 5.088 4.350 0.003 0.000 0.296 268 T C -1.826 172.843 174.700 -0.051 0.000 1.166 268 T CA -0.870 61.206 62.100 -0.040 0.000 1.007 268 T CB 1.662 70.510 68.868 -0.033 0.000 1.253 268 T HN 0.878 nan 8.240 nan 0.000 0.511 269 L N 1.111 122.295 121.223 -0.065 0.000 2.555 269 L HA 0.640 4.982 4.340 0.003 0.000 0.264 269 L C 0.484 177.300 176.870 -0.091 0.000 0.972 269 L CA 1.459 56.242 54.840 -0.095 0.000 0.876 269 L CB 0.753 42.726 42.059 -0.145 0.000 1.216 269 L HN 1.600 nan 8.230 nan 0.000 0.415 270 G N 3.721 112.481 108.800 -0.068 0.000 2.527 270 G HA2 -0.273 3.689 3.960 0.003 0.000 0.268 270 G HA3 -0.273 3.689 3.960 0.003 0.000 0.268 270 G C 0.220 175.109 174.900 -0.018 0.000 1.175 270 G CA 0.297 45.371 45.100 -0.044 0.000 0.962 270 G HN 0.587 nan 8.290 nan 0.000 0.560 271 D N 1.025 121.432 120.400 0.012 0.000 2.319 271 D HA 0.240 4.882 4.640 0.003 0.000 0.230 271 D C 0.955 177.254 176.300 -0.001 0.000 1.094 271 D CA 0.530 54.542 54.000 0.020 0.000 0.856 271 D CB 0.169 41.005 40.800 0.060 0.000 0.915 271 D HN 0.323 nan 8.370 nan 0.000 0.517 272 L N 0.425 121.637 121.223 -0.018 0.000 2.330 272 L HA 0.370 4.712 4.340 0.003 0.000 0.271 272 L C 0.149 177.000 176.870 -0.031 0.000 1.013 272 L CA -1.102 53.723 54.840 -0.025 0.000 0.816 272 L CB 2.419 44.459 42.059 -0.032 0.000 1.287 272 L HN -0.336 nan 8.230 nan 0.000 0.435 273 V N 2.443 122.341 119.914 -0.027 0.000 2.686 273 V HA 0.323 4.445 4.120 0.003 0.000 0.295 273 V C 0.063 176.138 176.094 -0.032 0.000 1.055 273 V CA -0.328 61.955 62.300 -0.027 0.000 1.050 273 V CB 1.577 33.386 31.823 -0.022 0.000 0.984 273 V HN 0.433 nan 8.190 nan 0.000 0.482 274 V N 3.977 123.871 119.914 -0.033 0.000 2.760 274 V HA 0.513 4.634 4.120 0.003 0.000 0.309 274 V C -0.477 175.598 176.094 -0.032 0.000 1.077 274 V CA -1.065 61.213 62.300 -0.036 0.000 0.910 274 V CB 2.232 34.029 31.823 -0.043 0.000 1.008 274 V HN 0.811 nan 8.190 nan 0.000 0.424 275 K N 2.223 122.604 120.400 -0.032 0.000 2.244 275 K HA 0.743 5.065 4.320 0.003 0.000 0.260 275 K C -1.134 175.447 176.600 -0.031 0.000 0.951 275 K CA -0.362 55.907 56.287 -0.030 0.000 0.826 275 K CB 1.921 34.404 32.500 -0.028 0.000 1.108 275 K HN 0.462 nan 8.250 nan 0.000 0.433 276 V N 4.549 124.445 119.914 -0.030 0.000 2.350 276 V HA 0.394 4.516 4.120 0.003 0.000 0.285 276 V C -0.577 175.498 176.094 -0.032 0.000 1.014 276 V CA -0.827 61.454 62.300 -0.032 0.000 0.831 276 V CB 1.134 32.938 31.823 -0.033 0.000 1.000 276 V HN 0.592 nan 8.190 nan 0.000 0.433 277 K N 3.322 123.703 120.400 -0.033 0.000 2.358 277 K HA 0.417 4.739 4.320 0.003 0.000 0.260 277 K C -0.424 176.156 176.600 -0.033 0.000 0.956 277 K CA -0.661 55.607 56.287 -0.031 0.000 0.834 277 K CB 1.400 33.882 32.500 -0.030 0.000 1.102 277 K HN 0.663 nan 8.250 nan 0.000 0.431 278 D N 1.887 122.268 120.400 -0.032 0.000 2.911 278 D HA -0.194 4.447 4.640 0.003 0.000 0.227 278 D C 0.724 176.999 176.300 -0.040 0.000 1.164 278 D CA 1.763 55.743 54.000 -0.033 0.000 0.782 278 D CB -0.947 39.836 40.800 -0.029 0.000 1.094 278 D HN 1.123 nan 8.370 nan 0.000 0.425 279 G N -1.776 106.997 108.800 -0.045 0.000 2.143 279 G HA2 -0.289 3.673 3.960 0.003 0.000 0.249 279 G HA3 -0.289 3.673 3.960 0.003 0.000 0.249 279 G C 0.257 175.132 174.900 -0.042 0.000 0.981 279 G CA 0.223 45.290 45.100 -0.056 0.000 0.665 279 G HN 0.605 nan 8.290 nan 0.000 0.528 280 V N 3.060 122.953 119.914 -0.035 0.000 2.311 280 V HA 0.466 4.588 4.120 0.003 0.000 0.275 280 V C -1.588 174.486 176.094 -0.033 0.000 1.022 280 V CA -1.525 60.757 62.300 -0.030 0.000 0.830 280 V CB 1.732 33.530 31.823 -0.042 0.000 1.012 280 V HN 0.240 nan 8.190 nan 0.000 0.452 281 P HA 0.466 nan 4.420 nan 0.000 0.280 281 P C -0.844 176.432 177.300 -0.040 0.000 1.244 281 P CA -0.441 62.642 63.100 -0.028 0.000 0.784 281 P CB 1.189 32.878 31.700 -0.019 0.000 0.913 282 R N 1.878 122.352 120.500 -0.043 0.000 2.740 282 R HA 0.556 4.898 4.340 0.003 0.000 0.273 282 R C -0.144 176.131 176.300 -0.041 0.000 0.998 282 R CA -1.139 54.931 56.100 -0.049 0.000 0.900 282 R CB 1.457 31.724 30.300 -0.054 0.000 1.223 282 R HN 0.365 nan 8.270 nan 0.000 0.466 283 L N 1.588 122.787 121.223 -0.040 0.000 2.475 283 L HA 0.148 4.490 4.340 0.003 0.000 0.253 283 L C 1.754 178.606 176.870 -0.030 0.000 1.198 283 L CA -0.200 54.620 54.840 -0.033 0.000 0.814 283 L CB 0.501 42.543 42.059 -0.029 0.000 1.134 283 L HN 0.689 nan 8.230 nan 0.000 0.478 284 E N 0.920 121.105 120.200 -0.025 0.000 2.169 284 E HA -0.254 4.098 4.350 0.003 0.000 0.202 284 E C 0.636 177.223 176.600 -0.022 0.000 1.016 284 E CA 1.763 58.149 56.400 -0.023 0.000 0.817 284 E CB -0.169 29.520 29.700 -0.019 0.000 0.736 284 E HN 0.680 nan 8.360 nan 0.000 0.462 285 D N -1.142 119.244 120.400 -0.022 0.000 2.336 285 D HA 0.068 4.710 4.640 0.003 0.000 0.228 285 D C 1.262 177.546 176.300 -0.027 0.000 1.120 285 D CA 0.647 54.634 54.000 -0.021 0.000 0.839 285 D CB 0.638 41.428 40.800 -0.017 0.000 0.932 285 D HN 0.272 nan 8.370 nan 0.000 0.509 286 G N 0.538 109.319 108.800 -0.033 0.000 2.241 286 G HA2 -0.289 3.673 3.960 0.003 0.000 0.244 286 G HA3 -0.289 3.673 3.960 0.003 0.000 0.244 286 G C 0.579 175.448 174.900 -0.052 0.000 0.998 286 G CA 0.204 45.279 45.100 -0.042 0.000 0.621 286 G HN 0.409 nan 8.290 nan 0.000 0.519 287 T N 2.652 117.181 114.554 -0.042 0.000 2.866 287 T HA 0.326 4.678 4.350 0.003 0.000 0.293 287 T C 1.090 175.752 174.700 -0.062 0.000 1.005 287 T CA 0.164 62.237 62.100 -0.044 0.000 1.162 287 T CB 0.502 69.358 68.868 -0.020 0.000 0.968 287 T HN 0.384 nan 8.240 nan 0.000 0.530 288 L N 2.393 123.557 121.223 -0.098 0.000 2.485 288 L HA 0.324 4.665 4.340 0.003 0.000 0.275 288 L C 0.740 177.577 176.870 -0.054 0.000 1.207 288 L CA -0.314 54.445 54.840 -0.136 0.000 0.855 288 L CB 0.257 42.122 42.059 -0.323 0.000 1.114 288 L HN 0.733 nan 8.230 nan 0.000 0.485 289 A N 3.181 125.984 122.820 -0.029 0.000 3.030 289 A HA 0.622 4.943 4.320 0.003 0.000 0.335 289 A C 0.387 177.972 177.584 0.002 0.000 1.089 289 A CA 0.156 52.180 52.037 -0.022 0.000 0.807 289 A CB 0.386 19.356 19.000 -0.050 0.000 1.099 289 A HN 1.004 nan 8.150 nan 0.000 0.474 290 G N 0.951 109.790 108.800 0.065 0.000 2.645 290 G HA2 0.217 4.179 3.960 0.003 0.000 0.239 290 G HA3 0.217 4.179 3.960 0.003 0.000 0.239 290 G C 0.266 175.245 174.900 0.133 0.000 1.331 290 G CA 0.325 45.465 45.100 0.067 0.000 0.890 290 G HN 2.421 nan 8.290 nan 0.000 0.572 291 S N -3.458 112.286 115.700 0.074 0.000 2.776 291 S HA 0.815 5.287 4.470 0.003 0.000 0.292 291 S C 0.322 174.944 174.600 0.037 0.000 1.187 291 S CA 0.941 59.189 58.200 0.080 0.000 0.834 291 S CB 1.600 64.813 63.200 0.022 0.000 1.199 291 S HN 2.448 nan 8.310 nan 0.000 0.514 292 T N -1.166 113.391 114.554 0.005 0.000 3.339 292 T HA 0.386 4.738 4.350 0.003 0.000 0.292 292 T C -0.236 174.404 174.700 -0.100 0.000 1.012 292 T CA -0.273 61.801 62.100 -0.042 0.000 0.937 292 T CB -0.332 68.478 68.868 -0.097 0.000 1.164 292 T HN 0.576 nan 8.240 nan 0.000 0.509 293 L N 2.420 123.632 121.223 -0.019 0.000 2.331 293 L HA 0.585 4.927 4.340 0.003 0.000 0.278 293 L C -0.882 176.109 176.870 0.202 0.000 1.106 293 L CA -0.695 54.141 54.840 -0.007 0.000 0.824 293 L CB -0.101 41.948 42.059 -0.018 0.000 1.142 293 L HN 0.132 nan 8.230 nan 0.000 0.443 294 F N 4.961 124.938 119.950 0.045 0.000 2.396 294 F HA 0.175 4.703 4.527 0.003 0.000 0.343 294 F C 1.020 176.850 175.800 0.050 0.000 1.104 294 F CA -0.749 57.314 58.000 0.104 0.000 1.161 294 F CB 0.578 39.649 39.000 0.119 0.000 1.146 294 F HN 0.560 nan 8.300 nan 0.000 0.522 295 F N 1.512 121.551 119.950 0.147 0.000 2.154 295 F HA -0.277 4.252 4.527 0.003 0.000 0.301 295 F C 2.557 178.324 175.800 -0.055 0.000 1.087 295 F CA 2.173 60.175 58.000 0.004 0.000 1.274 295 F CB -0.160 38.827 39.000 -0.022 0.000 1.009 295 F HN 0.502 nan 8.300 nan 0.000 0.485 296 S N -0.574 115.259 115.700 0.222 0.000 2.359 296 S HA -0.244 4.228 4.470 0.003 0.000 0.224 296 S C 2.094 176.712 174.600 0.029 0.000 1.035 296 S CA 1.472 59.762 58.200 0.149 0.000 1.018 296 S CB -0.308 62.983 63.200 0.151 0.000 0.876 296 S HN 0.436 nan 8.310 nan 0.000 0.448 297 Q N 0.359 120.194 119.800 0.058 0.000 2.167 297 Q HA 0.061 4.403 4.340 0.003 0.000 0.202 297 Q C 2.429 178.344 176.000 -0.142 0.000 0.970 297 Q CA 1.242 57.033 55.803 -0.020 0.000 0.855 297 Q CB -0.718 28.025 28.738 0.009 0.000 0.911 297 Q HN 0.632 nan 8.270 nan 0.000 0.438 298 A N 0.201 122.890 122.820 -0.219 0.000 1.883 298 A HA -0.146 4.175 4.320 0.003 0.000 0.217 298 A C 2.398 179.760 177.584 -0.370 0.000 1.186 298 A CA 1.678 53.505 52.037 -0.351 0.000 0.624 298 A CB -0.714 17.925 19.000 -0.602 0.000 0.822 298 A HN 0.215 nan 8.150 nan 0.000 0.444 299 V N 0.065 119.724 119.914 -0.426 0.000 2.343 299 V HA -0.264 3.858 4.120 0.003 0.000 0.247 299 V C 2.455 178.446 176.094 -0.172 0.000 1.051 299 V CA 2.356 64.456 62.300 -0.333 0.000 1.036 299 V CB -0.653 30.930 31.823 -0.401 0.000 0.654 299 V HN 0.539 nan 8.190 nan 0.000 0.451 300 K N 0.032 120.341 120.400 -0.153 0.000 2.097 300 K HA -0.130 4.192 4.320 0.003 0.000 0.205 300 K C 2.045 178.498 176.600 -0.245 0.000 1.050 300 K CA 1.425 57.631 56.287 -0.135 0.000 0.938 300 K CB -0.252 32.195 32.500 -0.088 0.000 0.718 300 K HN 0.427 nan 8.250 nan 0.000 0.442 301 N N 0.793 119.282 118.700 -0.352 0.000 2.142 301 N HA -0.151 4.591 4.740 0.003 0.000 0.186 301 N C 1.563 176.556 175.510 -0.861 0.000 1.023 301 N CA 0.949 53.556 53.050 -0.739 0.000 0.852 301 N CB -0.431 37.601 38.487 -0.758 0.000 0.998 301 N HN 0.100 nan 8.380 nan 0.000 0.424 302 F N 2.228 121.851 119.950 -0.545 0.000 2.095 302 F HA -0.160 4.368 4.527 0.003 0.000 0.298 302 F C 2.612 178.239 175.800 -0.289 0.000 1.104 302 F CA 1.412 59.207 58.000 -0.341 0.000 1.232 302 F CB -0.005 38.849 39.000 -0.243 0.000 0.987 302 F HN -0.056 nan 8.300 nan 0.000 0.475 303 R N 0.732 121.124 120.500 -0.180 0.000 2.081 303 R HA -0.193 4.148 4.340 0.003 0.000 0.235 303 R C 2.434 178.593 176.300 -0.236 0.000 1.131 303 R CA 1.694 57.675 56.100 -0.197 0.000 0.960 303 R CB -0.423 29.827 30.300 -0.084 0.000 0.856 303 R HN 0.259 nan 8.270 nan 0.000 0.436 304 K N 0.013 120.264 120.400 -0.248 0.000 2.026 304 K HA -0.134 4.188 4.320 0.003 0.000 0.208 304 K C 2.087 178.672 176.600 -0.025 0.000 1.048 304 K CA 1.684 57.882 56.287 -0.149 0.000 0.929 304 K CB -0.233 32.165 32.500 -0.170 0.000 0.713 304 K HN 0.228 nan 8.250 nan 0.000 0.439 305 F N 0.445 120.273 119.950 -0.203 0.000 2.134 305 F HA -0.216 4.313 4.527 0.003 0.000 0.299 305 F C 2.639 178.258 175.800 -0.302 0.000 1.097 305 F CA 1.263 59.130 58.000 -0.221 0.000 1.264 305 F CB -0.263 38.602 39.000 -0.225 0.000 1.001 305 F HN 0.273 nan 8.300 nan 0.000 0.479 306 T N -3.626 110.729 114.554 -0.332 0.000 3.040 306 T HA 0.308 4.659 4.350 0.003 0.000 0.252 306 T C 1.664 176.164 174.700 -0.333 0.000 1.064 306 T CA 0.655 62.447 62.100 -0.514 0.000 1.110 306 T CB 0.369 68.427 68.868 -1.350 0.000 0.921 306 T HN 0.399 nan 8.240 nan 0.000 0.480 307 G N 1.549 110.192 108.800 -0.262 0.000 2.160 307 G HA2 -0.289 3.672 3.960 0.003 0.000 0.251 307 G HA3 -0.289 3.672 3.960 0.003 0.000 0.251 307 G C 0.479 175.308 174.900 -0.118 0.000 1.008 307 G CA 0.148 45.169 45.100 -0.131 0.000 0.724 307 G HN 1.337 nan 8.290 nan 0.000 0.514 308 C N 0.262 119.419 119.300 -0.238 0.000 2.639 308 C HA 0.835 5.296 4.460 0.003 0.000 0.360 308 C C 1.508 176.495 174.990 -0.005 0.000 1.351 308 C CA -0.009 58.942 59.018 -0.112 0.000 2.408 308 C CB 0.817 28.440 27.740 -0.195 0.000 2.517 308 C HN 1.673 nan 8.230 nan 0.000 0.696 309 S N 0.616 116.352 115.700 0.061 0.000 2.632 309 S HA 0.350 4.821 4.470 0.003 0.000 0.271 309 S C 0.667 175.304 174.600 0.061 0.000 1.260 309 S CA -0.337 57.897 58.200 0.057 0.000 1.010 309 S CB 0.708 63.949 63.200 0.068 0.000 0.965 309 S HN 0.955 nan 8.310 nan 0.000 0.534 310 I N 2.141 122.739 120.570 0.046 0.000 2.248 310 I HA -0.144 4.027 4.170 0.003 0.000 0.248 310 I C 2.304 178.453 176.117 0.054 0.000 1.107 310 I CA 1.949 63.278 61.300 0.047 0.000 1.373 310 I CB -1.012 37.005 38.000 0.027 0.000 1.055 310 I HN 0.919 nan 8.210 nan 0.000 0.418 311 T N 0.103 114.685 114.554 0.046 0.000 2.777 311 T HA -0.156 4.196 4.350 0.003 0.000 0.266 311 T C 1.739 176.481 174.700 0.071 0.000 1.040 311 T CA 1.677 63.802 62.100 0.042 0.000 1.141 311 T CB -0.218 68.671 68.868 0.035 0.000 0.868 311 T HN 0.477 nan 8.240 nan 0.000 0.444 312 E N 0.727 120.988 120.200 0.102 0.000 2.072 312 E HA 0.002 4.354 4.350 0.003 0.000 0.191 312 E C 2.231 178.914 176.600 0.137 0.000 0.985 312 E CA 0.581 57.069 56.400 0.146 0.000 0.801 312 E CB -0.224 29.602 29.700 0.211 0.000 0.750 312 E HN 0.337 nan 8.360 nan 0.000 0.452 313 L N 0.597 121.894 121.223 0.123 0.000 2.079 313 L HA -0.235 4.107 4.340 0.003 0.000 0.210 313 L C 2.470 179.395 176.870 0.092 0.000 1.081 313 L CA 1.137 56.036 54.840 0.099 0.000 0.752 313 L CB -0.395 41.722 42.059 0.096 0.000 0.896 313 L HN 0.189 nan 8.230 nan 0.000 0.433 314 A N -0.252 122.638 122.820 0.117 0.000 1.933 314 A HA -0.232 4.090 4.320 0.003 0.000 0.218 314 A C 2.248 179.925 177.584 0.155 0.000 1.175 314 A CA 1.625 53.750 52.037 0.146 0.000 0.628 314 A CB -0.285 18.774 19.000 0.098 0.000 0.814 314 A HN 0.358 nan 8.150 nan 0.000 0.444 315 K N -0.276 120.205 120.400 0.135 0.000 2.057 315 K HA -0.093 4.229 4.320 0.003 0.000 0.206 315 K C 1.901 178.577 176.600 0.127 0.000 1.050 315 K CA 1.594 57.995 56.287 0.189 0.000 0.935 315 K CB -0.371 32.239 32.500 0.184 0.000 0.715 315 K HN 0.533 nan 8.250 nan 0.000 0.439 316 V N -1.029 118.897 119.914 0.020 0.000 2.719 316 V HA -0.090 4.032 4.120 0.003 0.000 0.252 316 V C 1.916 177.967 176.094 -0.072 0.000 1.065 316 V CA 1.729 63.959 62.300 -0.117 0.000 1.086 316 V CB -0.179 31.378 31.823 -0.444 0.000 0.700 316 V HN 0.250 nan 8.190 nan 0.000 0.467 317 S N -1.301 114.405 115.700 0.010 0.000 2.548 317 S HA 0.209 4.681 4.470 0.003 0.000 0.215 317 S C 1.477 176.244 174.600 0.278 0.000 0.976 317 S CA 0.685 58.963 58.200 0.131 0.000 0.908 317 S CB 0.489 63.667 63.200 -0.037 0.000 0.781 317 S HN 0.719 nan 8.310 nan 0.000 0.519 318 S N -0.812 115.023 115.700 0.225 0.000 5.084 318 S HA 0.148 4.619 4.470 0.003 0.000 0.156 318 S C 1.007 175.716 174.600 0.181 0.000 1.073 318 S CA 0.246 58.577 58.200 0.218 0.000 1.336 318 S CB -1.050 62.306 63.200 0.261 0.000 1.919 318 S HN 0.319 nan 8.310 nan 0.000 0.624 319 Y N 3.814 124.159 120.300 0.076 0.000 2.114 319 Y HA -0.143 4.408 4.550 0.003 0.000 0.282 319 Y C 2.038 177.965 175.900 0.045 0.000 1.165 319 Y CA 2.761 60.894 58.100 0.055 0.000 1.148 319 Y CB -0.726 37.767 38.460 0.054 0.000 0.972 319 Y HN 0.384 nan 8.280 nan 0.000 0.504 320 N N -0.345 118.354 118.700 -0.001 0.000 2.069 320 N HA -0.191 4.551 4.740 0.003 0.000 0.191 320 N C 2.073 177.509 175.510 -0.124 0.000 1.031 320 N CA 1.744 54.730 53.050 -0.106 0.000 0.852 320 N CB -0.796 37.692 38.487 0.003 0.000 1.018 320 N HN 0.306 nan 8.380 nan 0.000 0.423 321 S N 0.107 115.780 115.700 -0.045 0.000 2.382 321 S HA -0.080 4.392 4.470 0.003 0.000 0.228 321 S C 2.241 176.800 174.600 -0.069 0.000 1.027 321 S CA 0.672 58.852 58.200 -0.032 0.000 0.991 321 S CB -0.280 62.934 63.200 0.024 0.000 0.823 321 S HN 0.448 nan 8.310 nan 0.000 0.469 322 C N 0.738 119.983 119.300 -0.091 0.000 2.440 322 C HA 0.017 4.479 4.460 0.003 0.000 0.278 322 C C 2.597 177.493 174.990 -0.158 0.000 1.295 322 C CA 0.277 59.237 59.018 -0.096 0.000 1.738 322 C CB -1.253 26.455 27.740 -0.054 0.000 1.987 322 C HN 0.400 nan 8.230 nan 0.000 0.492 323 V N 0.951 120.690 119.914 -0.292 0.000 2.270 323 V HA -0.209 3.913 4.120 0.003 0.000 0.245 323 V C 2.387 178.392 176.094 -0.147 0.000 1.043 323 V CA 1.972 64.104 62.300 -0.281 0.000 1.014 323 V CB -0.750 30.815 31.823 -0.430 0.000 0.645 323 V HN 0.585 nan 8.190 nan 0.000 0.447 324 E N -0.019 120.108 120.200 -0.122 0.000 2.153 324 E HA -0.166 4.186 4.350 0.003 0.000 0.194 324 E C 1.979 178.542 176.600 -0.062 0.000 0.988 324 E CA 1.099 57.456 56.400 -0.072 0.000 0.811 324 E CB -0.134 29.535 29.700 -0.051 0.000 0.746 324 E HN 0.507 nan 8.360 nan 0.000 0.466 325 L N -0.438 120.744 121.223 -0.068 0.000 2.592 325 L HA 0.154 4.496 4.340 0.003 0.000 0.227 325 L C 1.297 178.136 176.870 -0.052 0.000 1.127 325 L CA 0.258 55.063 54.840 -0.057 0.000 0.884 325 L CB 0.155 42.182 42.059 -0.054 0.000 1.065 325 L HN 0.246 nan 8.230 nan 0.000 0.457 326 G N 0.813 109.580 108.800 -0.056 0.000 2.153 326 G HA2 -0.285 3.676 3.960 0.003 0.000 0.252 326 G HA3 -0.285 3.676 3.960 0.003 0.000 0.252 326 G C 0.303 175.182 174.900 -0.034 0.000 0.994 326 G CA -0.176 44.898 45.100 -0.044 0.000 0.698 326 G HN 0.284 nan 8.290 nan 0.000 0.521 327 L N 0.957 122.158 121.223 -0.037 0.000 2.384 327 L HA 0.226 4.568 4.340 0.003 0.000 0.258 327 L C 0.933 177.801 176.870 -0.003 0.000 1.266 327 L CA -0.609 54.220 54.840 -0.018 0.000 1.162 327 L CB 0.144 42.194 42.059 -0.015 0.000 1.375 327 L HN 0.005 nan 8.230 nan 0.000 0.420 328 D N 1.407 121.809 120.400 0.002 0.000 2.263 328 D HA -0.154 4.487 4.640 0.003 0.000 0.208 328 D C 1.176 177.500 176.300 0.041 0.000 0.971 328 D CA 1.153 55.167 54.000 0.023 0.000 0.867 328 D CB 0.192 41.002 40.800 0.017 0.000 0.929 328 D HN 0.648 nan 8.370 nan 0.000 0.492 329 D N -0.649 119.769 120.400 0.030 0.000 2.363 329 D HA 0.062 4.704 4.640 0.003 0.000 0.214 329 D C 0.659 176.983 176.300 0.041 0.000 1.093 329 D CA -0.120 53.900 54.000 0.033 0.000 0.837 329 D CB 0.315 41.127 40.800 0.019 0.000 0.948 329 D HN -0.009 nan 8.370 nan 0.000 0.507 330 R N -1.037 119.493 120.500 0.050 0.000 2.939 330 R HA 0.593 4.934 4.340 0.003 0.000 0.254 330 R C 0.535 176.899 176.300 0.107 0.000 1.123 330 R CA -0.467 55.668 56.100 0.058 0.000 1.020 330 R CB 1.594 31.917 30.300 0.038 0.000 1.206 330 R HN -0.000 nan 8.270 nan 0.000 0.491 331 G N 1.269 110.134 108.800 0.108 0.000 2.221 331 G HA2 -0.243 3.719 3.960 0.003 0.000 0.265 331 G HA3 -0.243 3.719 3.960 0.003 0.000 0.265 331 G C -0.348 174.664 174.900 0.186 0.000 1.041 331 G CA 0.136 45.341 45.100 0.174 0.000 0.807 331 G HN 0.248 nan 8.290 nan 0.000 0.502 332 R N -1.063 119.499 120.500 0.103 0.000 2.739 332 R HA 0.620 4.962 4.340 0.003 0.000 0.271 332 R C -0.449 175.870 176.300 0.032 0.000 1.010 332 R CA -1.031 55.105 56.100 0.059 0.000 0.897 332 R CB 1.190 31.532 30.300 0.070 0.000 1.236 332 R HN 0.188 nan 8.270 nan 0.000 0.466 333 I N 1.658 122.241 120.570 0.021 0.000 2.555 333 I HA 0.511 4.683 4.170 0.003 0.000 0.275 333 I C -0.506 175.648 176.117 0.062 0.000 1.082 333 I CA -0.424 60.889 61.300 0.023 0.000 1.167 333 I CB 1.364 39.358 38.000 -0.009 0.000 1.312 333 I HN 0.542 nan 8.210 nan 0.000 0.493 334 A N 4.666 127.519 122.820 0.054 0.000 2.594 334 A HA 0.547 4.869 4.320 0.003 0.000 0.295 334 A C -0.668 176.941 177.584 0.041 0.000 1.071 334 A CA -0.742 51.331 52.037 0.059 0.000 0.685 334 A CB 1.278 20.308 19.000 0.051 0.000 1.285 334 A HN 0.541 nan 8.150 nan 0.000 0.405 335 E N 0.399 120.620 120.200 0.035 0.000 2.465 335 E HA 0.345 4.697 4.350 0.003 0.000 0.260 335 E C 1.062 177.674 176.600 0.021 0.000 0.980 335 E CA 1.112 57.526 56.400 0.024 0.000 0.927 335 E CB 0.358 30.068 29.700 0.017 0.000 0.934 335 E HN 1.746 nan 8.360 nan 0.000 0.459 336 G N 2.896 111.706 108.800 0.017 0.000 2.194 336 G HA2 -0.287 3.675 3.960 0.003 0.000 0.236 336 G HA3 -0.287 3.675 3.960 0.003 0.000 0.236 336 G C 0.483 175.395 174.900 0.019 0.000 0.987 336 G CA 0.289 45.399 45.100 0.016 0.000 0.635 336 G HN 0.702 nan 8.290 nan 0.000 0.520 337 T N -1.305 113.263 114.554 0.023 0.000 2.927 337 T HA 0.711 5.062 4.350 0.003 0.000 0.281 337 T C 0.468 175.178 174.700 0.017 0.000 0.998 337 T CA -0.580 61.535 62.100 0.025 0.000 1.019 337 T CB 1.695 70.585 68.868 0.036 0.000 1.061 337 T HN 0.423 nan 8.240 nan 0.000 0.518 338 R N 0.499 121.008 120.500 0.016 0.000 2.590 338 R HA 0.397 4.739 4.340 0.003 0.000 0.274 338 R C 0.511 176.811 176.300 0.001 0.000 1.061 338 R CA -0.191 55.913 56.100 0.007 0.000 1.081 338 R CB 0.385 30.690 30.300 0.008 0.000 0.984 338 R HN 0.854 nan 8.270 nan 0.000 0.448 339 A N 3.591 126.406 122.820 -0.008 0.000 3.077 339 A HA 0.050 4.371 4.320 0.003 0.000 0.255 339 A C -0.753 176.812 177.584 -0.032 0.000 1.728 339 A CA -0.195 51.831 52.037 -0.019 0.000 1.383 339 A CB -0.347 18.639 19.000 -0.023 0.000 1.097 339 A HN 0.524 nan 8.150 nan 0.000 0.634 340 D N 1.184 121.568 120.400 -0.027 0.000 2.412 340 D HA 0.592 5.234 4.640 0.003 0.000 0.224 340 D C -0.360 175.901 176.300 -0.065 0.000 1.093 340 D CA 0.377 54.353 54.000 -0.040 0.000 0.850 340 D CB 1.160 41.953 40.800 -0.012 0.000 1.046 340 D HN 0.369 nan 8.370 nan 0.000 0.507 341 L N 0.892 122.057 121.223 -0.097 0.000 2.376 341 L HA 0.649 4.991 4.340 0.003 0.000 0.258 341 L C -0.667 176.093 176.870 -0.183 0.000 1.013 341 L CA -1.232 53.532 54.840 -0.128 0.000 0.822 341 L CB 2.322 44.325 42.059 -0.093 0.000 1.388 341 L HN -0.059 nan 8.230 nan 0.000 0.413 342 V N 2.035 121.796 119.914 -0.255 0.000 2.604 342 V HA 0.521 4.642 4.120 0.003 0.000 0.305 342 V C -0.844 175.141 176.094 -0.181 0.000 1.043 342 V CA -0.580 61.542 62.300 -0.297 0.000 0.888 342 V CB 2.154 33.595 31.823 -0.638 0.000 0.995 342 V HN 0.477 nan 8.190 nan 0.000 0.429 343 L N 5.971 127.133 121.223 -0.102 0.000 2.325 343 L HA 0.792 5.134 4.340 0.003 0.000 0.281 343 L C -0.994 175.866 176.870 -0.016 0.000 1.004 343 L CA 0.073 54.880 54.840 -0.056 0.000 0.823 343 L CB 1.219 43.254 42.059 -0.041 0.000 1.236 343 L HN 0.547 nan 8.230 nan 0.000 0.415 344 L N 3.223 124.446 121.223 0.000 0.000 2.303 344 L HA 0.663 5.005 4.340 0.003 0.000 0.266 344 L C -0.148 176.741 176.870 0.031 0.000 1.011 344 L CA -0.686 54.177 54.840 0.038 0.000 0.818 344 L CB 1.308 43.410 42.059 0.073 0.000 1.326 344 L HN 0.690 nan 8.230 nan 0.000 0.435 345 D N -0.808 119.616 120.400 0.040 0.000 2.478 345 D HA 0.120 4.761 4.640 0.003 0.000 0.274 345 D C 0.373 176.690 176.300 0.029 0.000 1.234 345 D CA -0.343 53.674 54.000 0.029 0.000 1.069 345 D CB 0.471 41.289 40.800 0.030 0.000 1.113 345 D HN 0.493 nan 8.370 nan 0.000 0.571 346 E N -1.253 118.960 120.200 0.022 0.000 2.482 346 E HA 0.007 4.359 4.350 0.003 0.000 0.196 346 E C 0.200 176.814 176.600 0.023 0.000 1.047 346 E CA 0.495 56.907 56.400 0.020 0.000 0.869 346 E CB -0.015 29.693 29.700 0.014 0.000 0.836 346 E HN 0.331 nan 8.360 nan 0.000 0.520 347 D N -0.261 120.156 120.400 0.028 0.000 2.342 347 D HA 0.055 4.697 4.640 0.003 0.000 0.221 347 D C -0.018 176.303 176.300 0.035 0.000 1.101 347 D CA 0.008 54.024 54.000 0.026 0.000 0.837 347 D CB 0.554 41.370 40.800 0.026 0.000 0.938 347 D HN -0.022 nan 8.370 nan 0.000 0.508 348 L N 0.706 121.958 121.223 0.048 0.000 4.089 348 L HA -0.230 4.112 4.340 0.003 0.000 0.408 348 L C -0.278 176.647 176.870 0.092 0.000 1.184 348 L CA 0.367 55.251 54.840 0.073 0.000 0.947 348 L CB -2.054 40.044 42.059 0.066 0.000 2.066 348 L HN 0.100 nan 8.230 nan 0.000 0.851 349 N N -0.681 118.067 118.700 0.081 0.000 2.524 349 N HA 0.472 5.214 4.740 0.003 0.000 0.283 349 N C 0.162 175.736 175.510 0.107 0.000 1.142 349 N CA -0.438 52.668 53.050 0.093 0.000 0.984 349 N CB 1.617 40.153 38.487 0.081 0.000 1.155 349 N HN -0.035 nan 8.380 nan 0.000 0.467 350 V N 2.145 122.133 119.914 0.124 0.000 2.508 350 V HA 0.141 4.262 4.120 0.003 0.000 0.281 350 V C 0.860 177.076 176.094 0.203 0.000 1.041 350 V CA -0.368 62.013 62.300 0.135 0.000 1.016 350 V CB 0.826 32.699 31.823 0.082 0.000 0.984 350 V HN 0.453 nan 8.190 nan 0.000 0.478 354 I N 3.263 123.751 120.570 -0.137 0.000 2.465 354 I HA 0.575 4.747 4.170 0.003 0.000 0.291 354 I C -0.504 175.518 176.117 -0.159 0.000 1.014 354 I CA -1.005 60.206 61.300 -0.149 0.000 1.093 354 I CB 2.064 40.005 38.000 -0.099 0.000 1.267 354 I HN 0.347 nan 8.210 nan 0.000 0.431 355 K N 5.740 126.025 120.400 -0.192 0.000 2.358 355 K HA 0.250 4.572 4.320 0.003 0.000 0.260 355 K C -0.436 176.121 176.600 -0.073 0.000 0.956 355 K CA -0.371 55.841 56.287 -0.125 0.000 0.834 355 K CB 1.216 33.614 32.500 -0.170 0.000 1.102 355 K HN 0.505 nan 8.250 nan 0.000 0.431 356 E N 2.149 122.327 120.200 -0.037 0.000 2.210 356 E HA -0.240 4.112 4.350 0.003 0.000 0.201 356 E C 0.562 177.140 176.600 -0.036 0.000 1.339 356 E CA 1.202 57.586 56.400 -0.026 0.000 0.699 356 E CB -1.378 28.314 29.700 -0.014 0.000 1.126 356 E HN 1.105 nan 8.360 nan 0.000 0.355 357 G N 0.075 108.850 108.800 -0.041 0.000 2.228 357 G HA2 -0.350 3.612 3.960 0.003 0.000 0.270 357 G HA3 -0.350 3.612 3.960 0.003 0.000 0.270 357 G C 0.105 174.974 174.900 -0.051 0.000 0.976 357 G CA 1.032 46.108 45.100 -0.041 0.000 0.636 357 G HN 0.328 nan 8.290 nan 0.000 0.542 358 E N 0.126 120.286 120.200 -0.067 0.000 2.175 358 E HA 0.513 4.865 4.350 0.003 0.000 0.278 358 E C 0.275 176.808 176.600 -0.112 0.000 0.969 358 E CA -0.773 55.580 56.400 -0.077 0.000 0.796 358 E CB 2.024 31.681 29.700 -0.071 0.000 1.104 358 E HN 0.100 nan 8.360 nan 0.000 0.395 359 V N 3.415 123.271 119.914 -0.098 0.000 2.479 359 V HA -0.010 4.111 4.120 0.003 0.000 0.281 359 V C 1.269 177.282 176.094 -0.135 0.000 1.031 359 V CA 0.110 62.344 62.300 -0.110 0.000 1.038 359 V CB 0.683 32.453 31.823 -0.088 0.000 0.981 359 V HN 0.595 nan 8.190 nan 0.000 0.478 360 V N 2.515 122.311 119.914 -0.197 0.000 3.477 360 V HA 0.531 4.653 4.120 0.003 0.000 0.297 360 V C -0.120 175.964 176.094 -0.017 0.000 1.433 360 V CA -0.020 62.142 62.300 -0.232 0.000 1.052 360 V CB -0.168 31.231 31.823 -0.706 0.000 0.895 360 V HN 0.572 nan 8.190 nan 0.000 0.438 361 F N 0.779 120.636 119.950 -0.154 0.000 2.654 361 F HA 0.764 5.293 4.527 0.003 0.000 0.314 361 F C -1.074 174.681 175.800 -0.074 0.000 1.116 361 F CA -0.970 56.980 58.000 -0.083 0.000 1.017 361 F CB 1.508 40.470 39.000 -0.063 0.000 1.285 361 F HN -0.066 nan 8.300 nan 0.000 0.448 362 R N 3.076 122.849 120.500 -1.211 0.000 2.574 362 R HA 0.583 4.925 4.340 0.003 0.000 0.288 362 R C -0.887 174.744 176.300 -1.115 0.000 1.004 362 R CA -0.942 54.643 56.100 -0.858 0.000 0.895 362 R CB 2.239 32.292 30.300 -0.411 0.000 1.191 362 R HN 0.740 nan 8.270 nan 0.000 0.444 363 S N 0.811 116.128 115.700 -0.637 0.000 2.614 363 S HA 0.888 5.360 4.470 0.003 0.000 0.265 363 S C 0.355 174.859 174.600 -0.159 0.000 1.303 363 S CA -0.394 57.639 58.200 -0.277 0.000 1.000 363 S CB 1.562 64.775 63.200 0.023 0.000 0.935 363 S HN 0.897 nan 8.310 nan 0.000 0.551 364 R N 0.000 120.464 120.500 -0.059 0.000 2.786 364 R HA 0.000 4.342 4.340 0.003 0.000 0.208 364 R CA 0.000 nan 56.100 nan 0.000 0.921 364 R CB 0.000 nan 30.300 nan 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535