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 1s1u_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXXXX XHPAGIKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGX XXXXXXXXXX PPFLWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.155 176.117 0.063 0.000 1.063 5 I CA 0.000 61.340 61.300 0.066 0.000 1.566 5 I CB 0.000 38.052 38.000 0.087 0.000 1.214 6 E N 3.049 123.285 120.200 0.059 0.000 2.129 6 E HA 0.185 4.538 4.350 0.004 0.000 0.283 6 E C -0.713 175.926 176.600 0.065 0.000 1.080 6 E CA -0.069 56.364 56.400 0.056 0.000 0.867 6 E CB 1.036 30.765 29.700 0.048 0.000 1.056 6 E HN 0.583 nan 8.360 nan 0.000 0.404 7 T N 1.292 115.887 114.554 0.069 0.000 2.806 7 T HA 0.255 4.608 4.350 0.004 0.000 0.290 7 T C 0.259 175.004 174.700 0.075 0.000 0.966 7 T CA -0.868 61.279 62.100 0.079 0.000 1.060 7 T CB 1.281 70.199 68.868 0.083 0.000 0.927 7 T HN 0.230 nan 8.240 nan 0.000 0.485 8 V N 4.808 124.768 119.914 0.076 0.000 2.530 8 V HA 0.536 4.658 4.120 0.004 0.000 0.282 8 V C -2.371 173.774 176.094 0.084 0.000 1.048 8 V CA -2.177 60.168 62.300 0.076 0.000 0.997 8 V CB 0.562 32.425 31.823 0.067 0.000 0.987 8 V HN 0.897 nan 8.190 nan 0.000 0.477 9 P HA 0.276 nan 4.420 nan 0.000 0.282 9 P C -0.726 176.627 177.300 0.088 0.000 1.274 9 P CA 0.042 63.196 63.100 0.090 0.000 0.770 9 P CB 1.229 32.981 31.700 0.087 0.000 0.867 10 V N 4.072 124.022 119.914 0.061 0.000 2.881 10 V HA 0.601 4.724 4.120 0.004 0.000 0.316 10 V C 0.318 176.442 176.094 0.050 0.000 1.070 10 V CA -0.681 61.622 62.300 0.005 0.000 0.976 10 V CB 2.098 33.788 31.823 -0.222 0.000 1.038 10 V HN 0.473 nan 8.190 nan 0.000 0.446 11 K N 1.456 121.901 120.400 0.074 0.000 2.536 11 K HA 0.640 4.962 4.320 0.004 0.000 0.269 11 K C -1.459 175.284 176.600 0.239 0.000 0.965 11 K CA -0.863 55.560 56.287 0.226 0.000 0.860 11 K CB 2.565 35.149 32.500 0.140 0.000 1.423 11 K HN 0.462 nan 8.250 nan 0.000 0.438 12 L N 1.739 123.118 121.223 0.259 0.000 2.466 12 L HA 0.284 4.626 4.340 0.004 0.000 0.257 12 L C 0.415 177.319 176.870 0.056 0.000 1.189 12 L CA -0.452 54.470 54.840 0.138 0.000 0.813 12 L CB 0.200 42.233 42.059 -0.044 0.000 1.118 12 L HN 0.394 nan 8.230 nan 0.000 0.471 13 K N 1.262 121.681 120.400 0.032 0.000 2.469 13 K HA 0.099 4.422 4.320 0.004 0.000 0.274 13 K C -2.239 174.366 176.600 0.009 0.000 0.983 13 K CA -1.370 54.922 56.287 0.008 0.000 0.974 13 K CB -0.148 32.356 32.500 0.008 0.000 0.913 13 K HN 0.267 nan 8.250 nan 0.000 0.493 14 P HA -0.167 nan 4.420 nan 0.000 0.263 14 P C 0.652 177.960 177.300 0.014 0.000 1.168 14 P CA 1.238 64.346 63.100 0.014 0.000 0.759 14 P CB 0.329 32.035 31.700 0.009 0.000 0.782 15 G N 1.993 110.805 108.800 0.020 0.000 2.228 15 G HA2 -0.316 3.646 3.960 0.004 0.000 0.270 15 G HA3 -0.316 3.646 3.960 0.004 0.000 0.270 15 G C 0.299 175.208 174.900 0.015 0.000 0.976 15 G CA 0.179 45.292 45.100 0.022 0.000 0.636 15 G HN 0.471 nan 8.290 nan 0.000 0.542 16 M N 0.460 120.060 119.600 -0.000 0.000 2.255 16 M HA 0.453 4.936 4.480 0.004 0.000 0.336 16 M C 0.160 176.427 176.300 -0.054 0.000 1.135 16 M CA -0.236 55.052 55.300 -0.020 0.000 1.145 16 M CB 0.914 33.496 32.600 -0.031 0.000 1.473 16 M HN 0.181 nan 8.290 nan 0.000 0.462 17 D N 0.526 120.895 120.400 -0.051 0.000 2.449 17 D HA 0.564 5.207 4.640 0.004 0.000 0.250 17 D C -0.319 175.848 176.300 -0.221 0.000 1.050 17 D CA -0.211 53.755 54.000 -0.058 0.000 1.024 17 D CB 1.581 42.444 40.800 0.105 0.000 1.218 17 D HN 0.679 nan 8.370 nan 0.000 0.566 18 G N 0.229 108.796 108.800 -0.388 0.000 2.539 18 G HA2 0.388 4.351 3.960 0.004 0.000 0.258 18 G HA3 0.388 4.351 3.960 0.004 0.000 0.258 18 G C -2.233 172.616 174.900 -0.084 0.000 1.202 18 G CA -0.904 43.782 45.100 -0.691 0.000 0.851 18 G HN 0.417 nan 8.290 nan 0.000 0.556 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C -0.899 176.563 177.300 0.270 0.000 1.216 19 P CA 0.017 63.195 63.100 0.130 0.000 0.771 19 P CB 1.076 32.841 31.700 0.109 0.000 0.864 20 K N 2.117 122.641 120.400 0.206 0.000 2.954 20 K HA 0.321 4.644 4.320 0.004 0.000 0.171 20 K C -0.766 175.908 176.600 0.124 0.000 1.079 20 K CA -0.474 55.916 56.287 0.172 0.000 0.908 20 K CB 1.047 33.631 32.500 0.141 0.000 1.142 20 K HN 0.207 nan 8.250 nan 0.000 0.613 21 V N 1.524 121.514 119.914 0.128 0.000 2.481 21 V HA 0.233 4.356 4.120 0.004 0.000 0.286 21 V C 0.425 176.585 176.094 0.111 0.000 1.042 21 V CA -0.888 61.483 62.300 0.119 0.000 0.928 21 V CB 1.363 33.262 31.823 0.126 0.000 0.986 21 V HN 0.376 nan 8.190 nan 0.000 0.462 22 K N 2.508 122.978 120.400 0.117 0.000 2.414 22 K HA 0.110 4.432 4.320 0.004 0.000 0.272 22 K C 0.038 176.717 176.600 0.132 0.000 0.993 22 K CA 0.074 56.425 56.287 0.107 0.000 0.964 22 K CB 0.360 32.931 32.500 0.118 0.000 0.925 22 K HN 0.728 nan 8.250 nan 0.000 0.487 23 Q N 3.979 123.827 119.800 0.081 0.000 2.331 23 Q HA 0.085 4.428 4.340 0.004 0.000 0.257 23 Q C -1.389 174.686 176.000 0.125 0.000 0.957 23 Q CA -0.464 55.380 55.803 0.068 0.000 0.923 23 Q CB 0.572 29.302 28.738 -0.013 0.000 1.212 23 Q HN 0.560 nan 8.270 nan 0.000 0.443 24 W N 7.652 128.993 121.300 0.068 0.000 2.223 24 W HA 0.168 4.830 4.660 0.003 0.000 0.334 24 W C -2.205 174.349 176.519 0.058 0.000 1.334 24 W CA -1.499 55.927 57.345 0.135 0.000 1.246 24 W CB 0.746 30.410 29.460 0.340 0.000 1.184 24 W HN 0.586 nan 8.180 nan 0.000 0.563 25 P HA 0.063 nan 4.420 nan 0.000 0.268 25 P C -0.697 176.613 177.300 0.018 0.000 1.205 25 P CA 0.548 63.545 63.100 -0.171 0.000 0.771 25 P CB 1.121 32.634 31.700 -0.311 0.000 0.858 26 L N 1.402 122.622 121.223 -0.004 0.000 2.286 26 L HA 0.525 4.868 4.340 0.004 0.000 0.265 26 L C 1.124 177.971 176.870 -0.038 0.000 1.012 26 L CA -0.904 53.947 54.840 0.020 0.000 0.818 26 L CB 1.621 43.676 42.059 -0.007 0.000 1.337 26 L HN 0.356 nan 8.230 nan 0.000 0.438 27 T N -3.761 110.763 114.554 -0.050 0.000 2.909 27 T HA 0.127 4.479 4.350 0.004 0.000 0.289 27 T C 0.815 175.467 174.700 -0.080 0.000 1.005 27 T CA -0.561 61.501 62.100 -0.064 0.000 1.084 27 T CB 1.644 70.476 68.868 -0.060 0.000 0.975 27 T HN 0.789 nan 8.240 nan 0.000 0.509 28 E N 1.124 121.283 120.200 -0.068 0.000 2.086 28 E HA -0.353 3.999 4.350 0.004 0.000 0.205 28 E C 1.780 178.318 176.600 -0.103 0.000 1.027 28 E CA 2.079 58.434 56.400 -0.074 0.000 0.830 28 E CB -0.158 29.511 29.700 -0.051 0.000 0.751 28 E HN 0.919 nan 8.360 nan 0.000 0.456 29 E N 0.140 120.285 120.200 -0.091 0.000 2.065 29 E HA -0.272 4.081 4.350 0.004 0.000 0.201 29 E C 2.053 178.467 176.600 -0.310 0.000 1.016 29 E CA 1.679 58.005 56.400 -0.123 0.000 0.818 29 E CB 0.058 29.741 29.700 -0.028 0.000 0.749 29 E HN 0.154 nan 8.360 nan 0.000 0.453 30 K N 0.480 120.691 120.400 -0.315 0.000 1.985 30 K HA -0.163 4.160 4.320 0.004 0.000 0.210 30 K C 2.323 178.711 176.600 -0.353 0.000 1.047 30 K CA 1.098 57.115 56.287 -0.450 0.000 0.932 30 K CB -0.643 31.712 32.500 -0.242 0.000 0.716 30 K HN 0.276 nan 8.250 nan 0.000 0.439 31 I N 2.006 122.451 120.570 -0.208 0.000 2.091 31 I HA -0.353 3.820 4.170 0.004 0.000 0.240 31 I C 2.265 178.287 176.117 -0.159 0.000 1.046 31 I CA 1.741 62.951 61.300 -0.150 0.000 1.306 31 I CB -1.103 36.833 38.000 -0.107 0.000 1.018 31 I HN 0.266 nan 8.210 nan 0.000 0.404 32 K N 0.744 121.045 120.400 -0.166 0.000 2.020 32 K HA -0.193 4.130 4.320 0.004 0.000 0.212 32 K C 2.255 178.743 176.600 -0.186 0.000 1.050 32 K CA 1.865 58.067 56.287 -0.142 0.000 0.929 32 K CB -0.380 32.048 32.500 -0.119 0.000 0.714 32 K HN 0.386 nan 8.250 nan 0.000 0.443 33 A N 1.556 124.170 122.820 -0.342 0.000 1.917 33 A HA -0.193 4.130 4.320 0.004 0.000 0.219 33 A C 2.162 179.594 177.584 -0.253 0.000 1.182 33 A CA 1.509 53.279 52.037 -0.445 0.000 0.633 33 A CB -0.755 17.570 19.000 -1.124 0.000 0.819 33 A HN 0.206 nan 8.150 nan 0.000 0.448 34 L N -0.601 120.490 121.223 -0.220 0.000 2.093 34 L HA -0.150 4.192 4.340 0.004 0.000 0.208 34 L C 2.546 179.406 176.870 -0.017 0.000 1.085 34 L CA 1.008 55.794 54.840 -0.090 0.000 0.755 34 L CB -0.503 41.517 42.059 -0.064 0.000 0.904 34 L HN 0.284 nan 8.230 nan 0.000 0.435 35 V N 0.038 119.934 119.914 -0.030 0.000 2.261 35 V HA -0.324 3.798 4.120 0.004 0.000 0.246 35 V C 2.457 178.557 176.094 0.009 0.000 1.047 35 V CA 2.150 64.457 62.300 0.013 0.000 1.015 35 V CB -0.560 31.254 31.823 -0.015 0.000 0.642 35 V HN 0.532 nan 8.190 nan 0.000 0.446 36 E N 0.139 120.326 120.200 -0.021 0.000 2.058 36 E HA -0.239 4.114 4.350 0.004 0.000 0.194 36 E C 2.191 178.788 176.600 -0.004 0.000 0.997 36 E CA 1.941 58.334 56.400 -0.012 0.000 0.801 36 E CB -0.178 29.512 29.700 -0.017 0.000 0.746 36 E HN 0.612 nan 8.360 nan 0.000 0.450 37 I N 0.488 121.055 120.570 -0.006 0.000 2.113 37 I HA -0.328 3.845 4.170 0.004 0.000 0.238 37 I C 2.631 178.732 176.117 -0.027 0.000 1.070 37 I CA 0.994 62.296 61.300 0.004 0.000 1.332 37 I CB -0.402 37.610 38.000 0.020 0.000 1.044 37 I HN 0.358 nan 8.210 nan 0.000 0.402 38 C N 0.414 119.697 119.300 -0.028 0.000 2.422 38 C HA -0.132 4.331 4.460 0.004 0.000 0.279 38 C C 2.996 177.876 174.990 -0.184 0.000 1.305 38 C CA 1.282 60.221 59.018 -0.131 0.000 1.757 38 C CB -1.205 26.519 27.740 -0.026 0.000 1.962 38 C HN 0.536 nan 8.230 nan 0.000 0.499 39 T N 0.606 115.131 114.554 -0.048 0.000 2.720 39 T HA -0.205 4.148 4.350 0.004 0.000 0.268 39 T C 1.740 176.402 174.700 -0.063 0.000 1.037 39 T CA 1.966 64.051 62.100 -0.026 0.000 1.144 39 T CB -0.265 68.608 68.868 0.009 0.000 0.864 39 T HN 0.583 nan 8.240 nan 0.000 0.444 40 E N 0.881 121.047 120.200 -0.056 0.000 2.158 40 E HA 0.082 4.434 4.350 0.004 0.000 0.191 40 E C 2.053 178.602 176.600 -0.086 0.000 0.982 40 E CA 0.847 57.217 56.400 -0.050 0.000 0.823 40 E CB -0.336 29.352 29.700 -0.020 0.000 0.766 40 E HN 0.449 nan 8.360 nan 0.000 0.468 41 M N 0.021 119.539 119.600 -0.137 0.000 2.296 41 M HA -0.105 4.377 4.480 0.004 0.000 0.265 41 M C 2.169 178.321 176.300 -0.248 0.000 1.064 41 M CA 1.351 56.526 55.300 -0.208 0.000 1.109 41 M CB -0.127 32.301 32.600 -0.287 0.000 1.396 41 M HN 0.199 nan 8.290 nan 0.000 0.430 42 E N 0.889 120.939 120.200 -0.251 0.000 2.028 42 E HA -0.168 4.185 4.350 0.004 0.000 0.190 42 E C 1.801 178.330 176.600 -0.118 0.000 0.984 42 E CA 1.049 57.319 56.400 -0.218 0.000 0.800 42 E CB 0.188 29.782 29.700 -0.176 0.000 0.758 42 E HN 0.395 nan 8.360 nan 0.000 0.448 43 K N 0.439 120.788 120.400 -0.084 0.000 2.113 43 K HA -0.178 4.145 4.320 0.004 0.000 0.208 43 K C 1.676 178.247 176.600 -0.048 0.000 1.047 43 K CA 1.644 57.901 56.287 -0.050 0.000 0.928 43 K CB -0.068 32.411 32.500 -0.035 0.000 0.716 43 K HN 0.230 nan 8.250 nan 0.000 0.446 44 E N -0.286 119.877 120.200 -0.060 0.000 2.494 44 E HA 0.034 4.386 4.350 0.004 0.000 0.193 44 E C 0.712 177.279 176.600 -0.054 0.000 1.074 44 E CA 0.211 56.584 56.400 -0.044 0.000 0.867 44 E CB 0.261 29.940 29.700 -0.035 0.000 0.924 44 E HN 0.451 nan 8.360 nan 0.000 0.502 45 G N 2.271 111.026 108.800 -0.074 0.000 2.203 45 G HA2 -0.346 3.617 3.960 0.004 0.000 0.263 45 G HA3 -0.346 3.617 3.960 0.004 0.000 0.263 45 G C 1.035 175.878 174.900 -0.095 0.000 1.012 45 G CA 0.786 45.843 45.100 -0.071 0.000 0.749 45 G HN 0.137 nan 8.290 nan 0.000 0.512 46 K N -0.306 119.998 120.400 -0.161 0.000 2.031 46 K HA 0.127 4.450 4.320 0.004 0.000 0.205 46 K C 1.775 178.211 176.600 -0.273 0.000 1.049 46 K CA 1.697 57.848 56.287 -0.227 0.000 0.939 46 K CB -0.167 32.096 32.500 -0.396 0.000 0.717 46 K HN 0.886 nan 8.250 nan 0.000 0.438 47 I N -2.708 117.640 120.570 -0.370 0.000 2.957 47 I HA 0.445 4.618 4.170 0.004 0.000 0.310 47 I C -0.728 175.225 176.117 -0.274 0.000 1.063 47 I CA -0.838 60.208 61.300 -0.424 0.000 1.033 47 I CB 2.458 40.050 38.000 -0.679 0.000 1.230 47 I HN -0.291 nan 8.210 nan 0.000 0.447 48 S N 1.731 117.337 115.700 -0.156 0.000 2.541 48 S HA 0.413 4.886 4.470 0.004 0.000 0.280 48 S C -0.800 173.880 174.600 0.133 0.000 1.112 48 S CA -0.834 57.353 58.200 -0.021 0.000 0.925 48 S CB 1.899 65.084 63.200 -0.025 0.000 1.067 48 S HN 0.535 nan 8.310 nan 0.000 0.479 49 K N 2.348 122.869 120.400 0.201 0.000 2.448 49 K HA 0.265 4.588 4.320 0.004 0.000 0.278 49 K C 0.172 176.738 176.600 -0.056 0.000 1.009 49 K CA 0.194 56.511 56.287 0.050 0.000 0.995 49 K CB 0.123 32.588 32.500 -0.059 0.000 0.917 49 K HN 0.567 nan 8.250 nan 0.000 0.481 50 I N -1.648 118.841 120.570 -0.135 0.000 3.100 50 I HA 0.672 4.844 4.170 0.004 0.000 0.312 50 I C 0.353 176.398 176.117 -0.120 0.000 1.063 50 I CA -1.102 60.133 61.300 -0.108 0.000 1.031 50 I CB 1.753 39.694 38.000 -0.099 0.000 1.243 50 I HN 0.511 nan 8.210 nan 0.000 0.483 51 G N 0.261 109.005 108.800 -0.094 0.000 2.597 51 G HA2 0.551 4.514 3.960 0.004 0.000 0.317 51 G HA3 0.551 4.514 3.960 0.004 0.000 0.317 51 G C -1.912 172.933 174.900 -0.092 0.000 1.230 51 G CA -1.439 43.607 45.100 -0.091 0.000 0.996 51 G HN 0.555 nan 8.290 nan 0.000 0.490 52 P HA -0.168 nan 4.420 nan 0.000 0.217 52 P C 1.290 178.537 177.300 -0.088 0.000 1.148 52 P CA 1.260 64.309 63.100 -0.086 0.000 0.828 52 P CB 0.174 31.829 31.700 -0.074 0.000 0.783 53 E N -0.308 119.845 120.200 -0.078 0.000 2.510 53 E HA -0.135 4.217 4.350 0.004 0.000 0.202 53 E C 0.260 176.799 176.600 -0.101 0.000 1.072 53 E CA 0.494 56.847 56.400 -0.078 0.000 0.883 53 E CB -1.009 28.656 29.700 -0.059 0.000 0.818 53 E HN 0.181 nan 8.360 nan 0.000 0.548 54 N N 1.872 120.506 118.700 -0.110 0.000 2.511 54 N HA 0.138 4.881 4.740 0.004 0.000 0.249 54 N C -1.907 173.486 175.510 -0.196 0.000 0.971 54 N CA -2.059 50.912 53.050 -0.131 0.000 0.938 54 N CB 1.641 40.091 38.487 -0.063 0.000 1.131 54 N HN -0.109 nan 8.380 nan 0.000 0.505 55 P HA 0.064 nan 4.420 nan 0.000 0.255 55 P C -0.417 176.657 177.300 -0.376 0.000 1.248 55 P CA 0.201 63.072 63.100 -0.382 0.000 0.807 55 P CB 0.175 31.614 31.700 -0.434 0.000 1.150 56 Y N 1.039 121.356 120.300 0.028 0.000 2.326 56 Y HA 0.504 5.056 4.550 0.004 0.000 0.324 56 Y C 0.982 176.915 175.900 0.055 0.000 1.291 56 Y CA -0.394 57.742 58.100 0.059 0.000 1.348 56 Y CB 0.337 38.859 38.460 0.104 0.000 1.294 56 Y HN -0.096 nan 8.280 nan 0.000 0.525 57 N N -1.283 117.581 118.700 0.274 0.000 2.815 57 N HA 0.474 5.217 4.740 0.004 0.000 0.253 57 N C -1.965 173.652 175.510 0.178 0.000 1.202 57 N CA -0.472 52.691 53.050 0.189 0.000 0.925 57 N CB 1.610 40.163 38.487 0.111 0.000 1.622 57 N HN 0.574 nan 8.380 nan 0.000 0.497 58 T N 2.135 116.789 114.554 0.167 0.000 2.912 58 T HA 0.572 4.924 4.350 0.004 0.000 0.299 58 T C -2.853 171.863 174.700 0.028 0.000 1.052 58 T CA -0.967 61.190 62.100 0.095 0.000 0.996 58 T CB 2.095 71.001 68.868 0.063 0.000 1.070 58 T HN 0.266 nan 8.240 nan 0.000 0.465 59 P HA 0.369 nan 4.420 nan 0.000 0.271 59 P C -1.055 176.033 177.300 -0.353 0.000 1.218 59 P CA -0.492 62.510 63.100 -0.163 0.000 0.780 59 P CB 0.503 32.190 31.700 -0.023 0.000 0.901 60 V N 0.126 119.684 119.914 -0.595 0.000 2.789 60 V HA 0.686 4.808 4.120 0.004 0.000 0.311 60 V C -0.722 174.897 176.094 -0.791 0.000 1.073 60 V CA -0.741 61.246 62.300 -0.522 0.000 0.921 60 V CB 1.531 33.198 31.823 -0.259 0.000 1.009 60 V HN 0.331 nan 8.190 nan 0.000 0.426 61 F N 0.739 120.663 119.950 -0.044 0.000 2.629 61 F HA 0.903 5.433 4.527 0.004 0.000 0.316 61 F C 0.230 175.983 175.800 -0.078 0.000 1.081 61 F CA -0.845 57.111 58.000 -0.072 0.000 0.954 61 F CB 2.281 41.204 39.000 -0.128 0.000 1.337 61 F HN 0.769 nan 8.300 nan 0.000 0.474 62 A N 2.344 125.232 122.820 0.114 0.000 2.291 62 A HA 0.814 5.137 4.320 0.004 0.000 0.311 62 A C -0.732 176.992 177.584 0.234 0.000 1.224 62 A CA -0.557 51.531 52.037 0.085 0.000 0.821 62 A CB 0.243 19.132 19.000 -0.185 0.000 1.172 62 A HN 0.720 nan 8.150 nan 0.000 0.494 63 I N -1.079 119.652 120.570 0.269 0.000 2.822 63 I HA 0.824 4.997 4.170 0.004 0.000 0.312 63 I C -0.291 175.959 176.117 0.221 0.000 1.011 63 I CA -1.212 60.212 61.300 0.206 0.000 1.105 63 I CB 1.745 39.799 38.000 0.091 0.000 1.291 63 I HN 0.402 nan 8.210 nan 0.000 0.474 64 K N 2.824 123.186 120.400 -0.063 0.000 2.159 64 K HA 0.400 4.723 4.320 0.004 0.000 0.266 64 K C -0.772 175.668 176.600 -0.265 0.000 0.975 64 K CA -0.438 55.636 56.287 -0.355 0.000 0.865 64 K CB 1.236 33.385 32.500 -0.584 0.000 1.087 64 K HN 0.571 nan 8.250 nan 0.000 0.446 65 K N 2.357 122.596 120.400 -0.269 0.000 2.355 65 K HA 0.024 4.347 4.320 0.004 0.000 0.270 65 K C -0.328 176.122 176.600 -0.250 0.000 1.003 65 K CA -0.301 55.844 56.287 -0.238 0.000 0.957 65 K CB 0.456 32.840 32.500 -0.193 0.000 0.939 65 K HN 0.375 nan 8.250 nan 0.000 0.482 66 K N 2.271 122.515 120.400 -0.260 0.000 2.383 66 K HA -0.065 4.257 4.320 0.004 0.000 0.286 66 K C -0.591 175.900 176.600 -0.183 0.000 1.051 66 K CA 0.415 56.563 56.287 -0.232 0.000 0.974 66 K CB 0.068 32.401 32.500 -0.277 0.000 0.968 66 K HN 0.638 nan 8.250 nan 0.000 0.475 67 D N 1.676 121.981 120.400 -0.159 0.000 2.751 67 D HA -0.214 4.429 4.640 0.004 0.000 0.233 67 D C -1.486 174.736 176.300 -0.130 0.000 1.149 67 D CA 1.507 55.428 54.000 -0.132 0.000 0.682 67 D CB -0.798 39.928 40.800 -0.124 0.000 1.068 67 D HN 0.443 nan 8.370 nan 0.000 0.429 68 S N -1.411 114.195 115.700 -0.156 0.000 2.540 68 S HA 0.519 4.991 4.470 0.004 0.000 0.275 68 S C 0.197 174.686 174.600 -0.184 0.000 1.123 68 S CA -0.171 57.938 58.200 -0.151 0.000 0.907 68 S CB 2.077 65.185 63.200 -0.155 0.000 1.081 68 S HN 0.072 nan 8.310 nan 0.000 0.476 69 T N 3.438 117.896 114.554 -0.160 0.000 3.312 69 T HA 0.299 4.652 4.350 0.004 0.000 0.251 69 T C -0.240 174.330 174.700 -0.217 0.000 1.012 69 T CA 0.112 62.097 62.100 -0.191 0.000 0.925 69 T CB -0.553 68.242 68.868 -0.122 0.000 1.049 69 T HN 0.285 nan 8.240 nan 0.000 0.583 70 K N 0.178 120.446 120.400 -0.219 0.000 2.306 70 K HA 0.453 4.775 4.320 0.004 0.000 0.236 70 K C -0.879 175.586 176.600 -0.225 0.000 1.013 70 K CA -0.646 55.553 56.287 -0.147 0.000 0.857 70 K CB 1.203 33.678 32.500 -0.041 0.000 1.214 70 K HN 0.211 nan 8.250 nan 0.000 0.449 71 W N 0.499 121.778 121.300 -0.036 0.000 2.497 71 W HA 0.493 5.155 4.660 0.004 0.000 0.359 71 W C 0.534 177.036 176.519 -0.028 0.000 1.131 71 W CA -0.549 56.775 57.345 -0.035 0.000 1.280 71 W CB 0.942 30.387 29.460 -0.024 0.000 1.319 71 W HN 0.152 nan 8.180 nan 0.000 0.626 72 R N 1.946 122.606 120.500 0.268 0.000 2.561 72 R HA 0.273 4.616 4.340 0.004 0.000 0.297 72 R C -0.842 175.553 176.300 0.158 0.000 0.969 72 R CA -1.051 55.140 56.100 0.151 0.000 0.879 72 R CB 1.635 31.973 30.300 0.063 0.000 1.178 72 R HN 0.481 nan 8.270 nan 0.000 0.445 73 K N 4.202 124.678 120.400 0.127 0.000 2.312 73 K HA 0.148 4.471 4.320 0.004 0.000 0.287 73 K C -0.963 175.693 176.600 0.093 0.000 1.062 73 K CA -0.431 55.910 56.287 0.088 0.000 0.934 73 K CB 0.588 33.126 32.500 0.062 0.000 1.027 73 K HN 0.275 nan 8.250 nan 0.000 0.478 74 L N 5.446 126.727 121.223 0.096 0.000 2.307 74 L HA 0.431 4.774 4.340 0.004 0.000 0.284 74 L C -1.450 175.455 176.870 0.058 0.000 1.023 74 L CA -0.491 54.426 54.840 0.129 0.000 0.810 74 L CB 1.870 44.049 42.059 0.201 0.000 1.231 74 L HN 0.386 nan 8.230 nan 0.000 0.423 75 V N 4.029 123.922 119.914 -0.034 0.000 2.407 75 V HA 0.279 4.401 4.120 0.004 0.000 0.291 75 V C -0.532 175.396 176.094 -0.275 0.000 1.018 75 V CA -0.642 61.457 62.300 -0.335 0.000 0.842 75 V CB 1.427 32.758 31.823 -0.820 0.000 0.996 75 V HN 0.726 nan 8.190 nan 0.000 0.426 76 D N 3.742 124.069 120.400 -0.121 0.000 2.671 76 D HA 0.149 4.792 4.640 0.004 0.000 0.228 76 D C 0.777 177.067 176.300 -0.016 0.000 1.102 76 D CA 0.005 54.020 54.000 0.025 0.000 1.044 76 D CB -0.345 40.576 40.800 0.202 0.000 1.113 76 D HN 0.502 nan 8.370 nan 0.000 0.480 77 F N 0.694 120.715 119.950 0.118 0.000 2.788 77 F HA 0.041 4.571 4.527 0.005 0.000 0.300 77 F C 2.193 178.061 175.800 0.114 0.000 1.229 77 F CA -0.188 57.886 58.000 0.123 0.000 1.446 77 F CB 0.093 39.193 39.000 0.165 0.000 1.118 77 F HN 0.154 nan 8.300 nan 0.000 0.579 78 R N 0.355 120.978 120.500 0.204 0.000 2.097 78 R HA -0.240 4.103 4.340 0.004 0.000 0.236 78 R C 2.146 178.515 176.300 0.115 0.000 1.135 78 R CA 1.920 58.085 56.100 0.109 0.000 0.934 78 R CB -0.436 29.850 30.300 -0.024 0.000 0.846 78 R HN 0.150 nan 8.270 nan 0.000 0.431 79 E N 0.913 121.178 120.200 0.109 0.000 2.097 79 E HA -0.199 4.153 4.350 0.004 0.000 0.196 79 E C 1.776 178.449 176.600 0.120 0.000 1.000 79 E CA 1.151 57.609 56.400 0.097 0.000 0.804 79 E CB -0.266 29.492 29.700 0.097 0.000 0.740 79 E HN 0.144 nan 8.360 nan 0.000 0.454 80 L N 0.785 122.121 121.223 0.188 0.000 2.005 80 L HA -0.142 4.201 4.340 0.004 0.000 0.207 80 L C 1.708 178.729 176.870 0.251 0.000 1.072 80 L CA 1.814 56.776 54.840 0.202 0.000 0.744 80 L CB -0.785 41.443 42.059 0.281 0.000 0.895 80 L HN 0.112 nan 8.230 nan 0.000 0.433 81 N N 0.069 118.938 118.700 0.282 0.000 2.132 81 N HA -0.262 4.481 4.740 0.004 0.000 0.191 81 N C 1.842 177.434 175.510 0.136 0.000 1.015 81 N CA 1.474 54.648 53.050 0.207 0.000 0.864 81 N CB -0.297 38.278 38.487 0.147 0.000 1.006 81 N HN 0.409 nan 8.380 nan 0.000 0.430 82 K N 0.602 121.068 120.400 0.110 0.000 2.148 82 K HA 0.039 4.362 4.320 0.004 0.000 0.204 82 K C 1.520 178.161 176.600 0.069 0.000 1.050 82 K CA 0.830 57.159 56.287 0.070 0.000 0.942 82 K CB 0.154 32.683 32.500 0.049 0.000 0.724 82 K HN 0.200 nan 8.250 nan 0.000 0.446 83 R N -0.241 120.309 120.500 0.083 0.000 2.317 83 R HA 0.076 4.418 4.340 0.004 0.000 0.208 83 R C 0.145 176.506 176.300 0.101 0.000 0.914 83 R CA 0.202 56.335 56.100 0.055 0.000 1.060 83 R CB 0.482 30.779 30.300 -0.004 0.000 1.015 83 R HN -0.013 nan 8.270 nan 0.000 0.498 84 T N 2.674 117.348 114.554 0.200 0.000 2.910 84 T HA 0.049 4.401 4.350 0.004 0.000 0.293 84 T C 0.243 175.037 174.700 0.158 0.000 1.015 84 T CA -0.541 61.745 62.100 0.310 0.000 1.094 84 T CB 1.258 70.454 68.868 0.546 0.000 0.968 84 T HN 0.237 nan 8.240 nan 0.000 0.521 85 Q N 1.620 121.443 119.800 0.039 0.000 2.394 85 Q HA 0.033 4.375 4.340 0.004 0.000 0.303 85 Q C -1.119 174.672 176.000 -0.350 0.000 1.117 85 Q CA -0.018 55.660 55.803 -0.210 0.000 0.966 85 Q CB -0.079 28.416 28.738 -0.406 0.000 1.275 85 Q HN 0.512 nan 8.270 nan 0.000 0.429 86 D N 1.698 121.949 120.400 -0.249 0.000 2.312 86 D HA 0.266 4.908 4.640 0.004 0.000 0.252 86 D C -1.089 175.029 176.300 -0.304 0.000 1.150 86 D CA -0.096 53.825 54.000 -0.131 0.000 0.870 86 D CB 0.385 41.177 40.800 -0.012 0.000 1.153 86 D HN 0.280 nan 8.370 nan 0.000 0.457 87 F N 2.370 122.237 119.950 -0.138 0.000 2.397 87 F HA 0.462 4.992 4.527 0.004 0.000 0.331 87 F C 0.561 176.215 175.800 -0.242 0.000 1.090 87 F CA -1.106 56.696 58.000 -0.330 0.000 1.065 87 F CB 0.705 39.424 39.000 -0.469 0.000 1.184 87 F HN 0.362 nan 8.300 nan 0.000 0.499 97 P HA 0.307 nan 4.420 nan 0.000 0.279 97 P C 0.218 177.144 177.300 -0.623 0.000 1.318 97 P CA -0.142 62.647 63.100 -0.518 0.000 0.819 97 P CB 1.329 32.822 31.700 -0.345 0.000 0.927 98 A N 3.453 126.091 122.820 -0.305 0.000 2.168 98 A HA 0.058 4.381 4.320 0.004 0.000 0.215 98 A C 2.092 179.572 177.584 -0.172 0.000 1.152 98 A CA 1.348 53.276 52.037 -0.181 0.000 0.716 98 A CB -0.833 18.132 19.000 -0.059 0.000 0.794 98 A HN 0.600 nan 8.150 nan 0.000 0.465 99 G N -0.044 108.653 108.800 -0.172 0.000 2.448 99 G HA2 -0.102 3.860 3.960 0.004 0.000 0.218 99 G HA3 -0.102 3.860 3.960 0.004 0.000 0.218 99 G C 1.374 176.186 174.900 -0.146 0.000 1.135 99 G CA 0.974 45.996 45.100 -0.130 0.000 0.784 99 G HN 0.434 nan 8.290 nan 0.000 0.543 100 I N 1.876 122.329 120.570 -0.196 0.000 2.163 100 I HA -0.184 3.989 4.170 0.004 0.000 0.243 100 I C 2.870 178.878 176.117 -0.181 0.000 1.085 100 I CA 1.893 63.089 61.300 -0.173 0.000 1.347 100 I CB -0.160 37.709 38.000 -0.218 0.000 1.044 100 I HN 0.302 nan 8.210 nan 0.000 0.408 101 K N 0.397 120.678 120.400 -0.199 0.000 2.360 101 K HA -0.206 4.116 4.320 0.004 0.000 0.201 101 K C 1.720 178.183 176.600 -0.229 0.000 1.046 101 K CA 1.494 57.649 56.287 -0.220 0.000 0.945 101 K CB -0.437 31.946 32.500 -0.196 0.000 0.750 101 K HN 0.385 nan 8.250 nan 0.000 0.464 102 K N 0.752 121.046 120.400 -0.177 0.000 2.323 102 K HA 0.092 4.414 4.320 0.004 0.000 0.197 102 K C 0.350 176.856 176.600 -0.157 0.000 1.043 102 K CA -0.087 56.109 56.287 -0.153 0.000 0.997 102 K CB 0.217 32.651 32.500 -0.109 0.000 0.807 102 K HN -0.001 nan 8.250 nan 0.000 0.497 103 K N 1.777 122.085 120.400 -0.154 0.000 2.542 103 K HA -0.090 4.233 4.320 0.004 0.000 0.276 103 K C 0.911 177.410 176.600 -0.168 0.000 0.963 103 K CA 0.724 56.930 56.287 -0.135 0.000 0.975 103 K CB 0.433 32.865 32.500 -0.114 0.000 0.901 103 K HN 0.066 nan 8.250 nan 0.000 0.506 104 K N 0.547 120.862 120.400 -0.141 0.000 2.067 104 K HA 0.018 4.341 4.320 0.004 0.000 0.203 104 K C 0.460 176.989 176.600 -0.119 0.000 1.048 104 K CA 0.783 56.984 56.287 -0.143 0.000 0.954 104 K CB 0.181 32.606 32.500 -0.126 0.000 0.737 104 K HN 0.316 nan 8.250 nan 0.000 0.444 105 S N 0.573 116.166 115.700 -0.178 0.000 2.500 105 S HA 0.471 4.944 4.470 0.004 0.000 0.301 105 S C -1.034 173.385 174.600 -0.303 0.000 1.092 105 S CA -0.803 57.228 58.200 -0.282 0.000 1.030 105 S CB 2.323 65.139 63.200 -0.640 0.000 1.031 105 S HN -0.104 nan 8.310 nan 0.000 0.483 106 V N 2.678 122.471 119.914 -0.202 0.000 2.623 106 V HA 0.530 4.652 4.120 0.004 0.000 0.304 106 V C -0.212 175.932 176.094 0.083 0.000 1.054 106 V CA -0.630 61.671 62.300 0.002 0.000 0.882 106 V CB 2.148 34.000 31.823 0.048 0.000 1.002 106 V HN 0.848 nan 8.190 nan 0.000 0.424 107 T N 3.592 118.263 114.554 0.195 0.000 2.888 107 T HA 0.682 5.035 4.350 0.004 0.000 0.284 107 T C -0.530 174.217 174.700 0.078 0.000 1.017 107 T CA -0.426 61.753 62.100 0.131 0.000 1.022 107 T CB 1.921 70.832 68.868 0.071 0.000 1.013 107 T HN 0.391 nan 8.240 nan 0.000 0.465 108 V N 3.868 123.806 119.914 0.040 0.000 2.448 108 V HA 0.543 4.666 4.120 0.004 0.000 0.295 108 V C -0.743 175.321 176.094 -0.050 0.000 1.025 108 V CA -0.761 61.479 62.300 -0.100 0.000 0.859 108 V CB 1.334 33.105 31.823 -0.087 0.000 0.988 108 V HN 0.585 nan 8.190 nan 0.000 0.431 109 L N 3.163 124.328 121.223 -0.096 0.000 2.303 109 L HA 0.634 4.976 4.340 0.004 0.000 0.266 109 L C -0.328 176.491 176.870 -0.085 0.000 1.011 109 L CA -0.292 54.530 54.840 -0.030 0.000 0.818 109 L CB 1.756 43.818 42.059 0.004 0.000 1.326 109 L HN 0.603 nan 8.230 nan 0.000 0.435 110 D N -0.248 120.104 120.400 -0.080 0.000 2.427 110 D HA 0.316 4.959 4.640 0.004 0.000 0.226 110 D C 0.451 176.668 176.300 -0.139 0.000 1.076 110 D CA -0.233 53.704 54.000 -0.105 0.000 0.849 110 D CB 1.219 41.949 40.800 -0.117 0.000 1.052 110 D HN 0.274 nan 8.370 nan 0.000 0.515 111 V N 2.011 121.822 119.914 -0.173 0.000 3.647 111 V HA 0.335 4.458 4.120 0.004 0.000 0.279 111 V C 1.944 177.771 176.094 -0.445 0.000 1.314 111 V CA 0.663 62.791 62.300 -0.286 0.000 1.125 111 V CB 0.051 31.689 31.823 -0.308 0.000 0.907 111 V HN 0.464 nan 8.190 nan 0.000 0.434 112 G N 1.403 110.018 108.800 -0.308 0.000 2.606 112 G HA2 -0.336 3.627 3.960 0.004 0.000 0.221 112 G HA3 -0.336 3.627 3.960 0.004 0.000 0.221 112 G C 1.082 175.625 174.900 -0.595 0.000 1.152 112 G CA 1.506 46.418 45.100 -0.314 0.000 0.765 112 G HN 0.569 nan 8.290 nan 0.000 0.595 113 D N 0.935 121.016 120.400 -0.532 0.000 2.351 113 D HA 0.022 4.665 4.640 0.004 0.000 0.216 113 D C 2.623 178.637 176.300 -0.476 0.000 0.968 113 D CA 0.875 54.532 54.000 -0.571 0.000 0.899 113 D CB -0.229 40.421 40.800 -0.250 0.000 0.907 113 D HN 0.391 nan 8.370 nan 0.000 0.514 114 A N 0.761 123.218 122.820 -0.605 0.000 1.845 114 A HA -0.226 4.097 4.320 0.004 0.000 0.215 114 A C 1.816 179.082 177.584 -0.530 0.000 1.195 114 A CA 1.029 52.706 52.037 -0.600 0.000 0.616 114 A CB -1.126 17.223 19.000 -1.086 0.000 0.832 114 A HN 0.137 nan 8.150 nan 0.000 0.443 115 Y N -0.471 119.473 120.300 -0.593 0.000 2.133 115 Y HA -0.295 4.258 4.550 0.004 0.000 0.279 115 Y C 2.096 178.101 175.900 0.176 0.000 1.209 115 Y CA 1.406 59.354 58.100 -0.254 0.000 1.152 115 Y CB -1.225 37.112 38.460 -0.205 0.000 0.961 115 Y HN 0.351 nan 8.280 nan 0.000 0.512 116 F N -0.171 119.884 119.950 0.175 0.000 2.494 116 F HA -0.157 4.372 4.527 0.004 0.000 0.298 116 F C 2.477 178.387 175.800 0.182 0.000 1.106 116 F CA 0.877 58.987 58.000 0.184 0.000 1.452 116 F CB -1.527 37.561 39.000 0.147 0.000 1.085 116 F HN 0.166 nan 8.300 nan 0.000 0.569 117 S N -1.301 114.632 115.700 0.389 0.000 2.496 117 S HA 0.093 4.565 4.470 0.004 0.000 0.224 117 S C 0.575 175.376 174.600 0.334 0.000 0.996 117 S CA -0.025 58.380 58.200 0.342 0.000 0.927 117 S CB -0.538 62.907 63.200 0.408 0.000 0.774 117 S HN -0.072 nan 8.310 nan 0.000 0.524 118 V N 4.728 124.872 119.914 0.383 0.000 2.427 118 V HA 0.485 4.608 4.120 0.004 0.000 0.286 118 V C -2.180 174.075 176.094 0.268 0.000 1.034 118 V CA -2.267 60.229 62.300 0.328 0.000 0.893 118 V CB 1.484 33.548 31.823 0.401 0.000 0.982 118 V HN 0.280 nan 8.190 nan 0.000 0.452 119 P HA 0.277 nan 4.420 nan 0.000 0.276 119 P C -0.942 176.452 177.300 0.156 0.000 1.244 119 P CA -0.466 62.730 63.100 0.160 0.000 0.801 119 P CB 1.717 33.490 31.700 0.121 0.000 1.006 120 L N 1.820 123.125 121.223 0.137 0.000 2.322 120 L HA 0.401 4.744 4.340 0.004 0.000 0.279 120 L C 0.004 176.938 176.870 0.107 0.000 1.036 120 L CA -0.520 54.391 54.840 0.118 0.000 0.807 120 L CB 0.582 42.697 42.059 0.094 0.000 1.226 120 L HN 0.246 nan 8.230 nan 0.000 0.433 121 D N 2.557 123.022 120.400 0.108 0.000 2.479 121 D HA -0.077 4.566 4.640 0.004 0.000 0.257 121 D C 0.953 177.327 176.300 0.124 0.000 1.230 121 D CA 0.540 54.608 54.000 0.113 0.000 0.912 121 D CB 0.847 41.715 40.800 0.114 0.000 1.130 121 D HN 0.670 nan 8.370 nan 0.000 0.515 122 E N 2.574 122.826 120.200 0.088 0.000 2.164 122 E HA -0.256 4.097 4.350 0.004 0.000 0.206 122 E C 0.942 177.570 176.600 0.047 0.000 1.032 122 E CA 2.102 58.538 56.400 0.060 0.000 0.832 122 E CB -0.109 29.618 29.700 0.044 0.000 0.742 122 E HN 0.654 nan 8.360 nan 0.000 0.460 123 D N -1.569 118.876 120.400 0.075 0.000 2.363 123 D HA -0.002 4.640 4.640 0.004 0.000 0.226 123 D C 0.751 177.084 176.300 0.055 0.000 1.020 123 D CA 0.247 54.278 54.000 0.050 0.000 0.892 123 D CB 0.064 40.917 40.800 0.088 0.000 0.900 123 D HN 0.120 nan 8.370 nan 0.000 0.531 124 F N 0.618 120.520 119.950 -0.080 0.000 2.553 124 F HA 0.223 4.753 4.527 0.004 0.000 0.282 124 F C 1.764 177.441 175.800 -0.206 0.000 1.089 124 F CA 0.015 57.969 58.000 -0.077 0.000 1.411 124 F CB 0.266 39.274 39.000 0.014 0.000 1.125 124 F HN -0.293 nan 8.300 nan 0.000 0.610 125 R N 1.261 121.744 120.500 -0.027 0.000 2.196 125 R HA -0.303 4.040 4.340 0.004 0.000 0.259 125 R C 2.091 178.300 176.300 -0.152 0.000 1.154 125 R CA 2.442 58.507 56.100 -0.059 0.000 0.976 125 R CB -1.014 29.285 30.300 -0.000 0.000 0.888 125 R HN 0.426 nan 8.270 nan 0.000 0.453 126 K N -0.209 120.017 120.400 -0.291 0.000 2.152 126 K HA -0.171 4.152 4.320 0.004 0.000 0.206 126 K C 1.503 177.973 176.600 -0.216 0.000 1.048 126 K CA 1.684 57.828 56.287 -0.237 0.000 0.933 126 K CB -0.408 31.932 32.500 -0.267 0.000 0.721 126 K HN 0.196 nan 8.250 nan 0.000 0.447 127 Y N 2.736 122.823 120.300 -0.355 0.000 2.497 127 Y HA -0.080 4.472 4.550 0.004 0.000 0.292 127 Y C 2.148 177.910 175.900 -0.231 0.000 1.137 127 Y CA 1.183 58.965 58.100 -0.530 0.000 1.285 127 Y CB -0.825 37.067 38.460 -0.948 0.000 0.991 127 Y HN 0.309 nan 8.280 nan 0.000 0.556 128 T N -2.061 112.499 114.554 0.010 0.000 3.324 128 T HA 0.504 4.857 4.350 0.004 0.000 0.250 128 T C 0.707 175.679 174.700 0.453 0.000 1.059 128 T CA -0.011 62.249 62.100 0.266 0.000 0.951 128 T CB -0.775 68.238 68.868 0.242 0.000 1.030 128 T HN 0.210 nan 8.240 nan 0.000 0.576 129 A N 1.731 124.731 122.820 0.301 0.000 2.440 129 A HA 0.616 4.939 4.320 0.004 0.000 0.251 129 A C -0.095 177.692 177.584 0.338 0.000 1.089 129 A CA -0.714 51.471 52.037 0.247 0.000 0.779 129 A CB -0.243 18.844 19.000 0.146 0.000 1.022 129 A HN 0.764 nan 8.150 nan 0.000 0.492 130 F N -0.679 119.337 119.950 0.111 0.000 2.664 130 F HA 0.861 5.390 4.527 0.004 0.000 0.317 130 F C -0.356 175.452 175.800 0.013 0.000 1.108 130 F CA -0.821 57.211 58.000 0.053 0.000 0.957 130 F CB 1.484 40.513 39.000 0.047 0.000 1.365 130 F HN 0.370 nan 8.300 nan 0.000 0.475 131 T N 2.682 117.322 114.554 0.144 0.000 2.886 131 T HA 0.508 4.861 4.350 0.004 0.000 0.292 131 T C -0.959 173.761 174.700 0.034 0.000 1.012 131 T CA -0.483 61.597 62.100 -0.033 0.000 0.982 131 T CB 1.774 70.603 68.868 -0.066 0.000 1.018 131 T HN 0.486 nan 8.240 nan 0.000 0.451 132 I N 5.288 125.836 120.570 -0.036 0.000 2.291 132 I HA 0.277 4.450 4.170 0.004 0.000 0.292 132 I C -1.923 174.154 176.117 -0.068 0.000 1.064 132 I CA -3.051 58.241 61.300 -0.012 0.000 1.269 132 I CB 0.385 38.383 38.000 -0.004 0.000 1.418 132 I HN 0.321 nan 8.210 nan 0.000 0.485 133 P HA 0.087 nan 4.420 nan 0.000 0.272 133 P C -0.290 176.963 177.300 -0.078 0.000 1.230 133 P CA -0.272 62.782 63.100 -0.077 0.000 0.788 133 P CB 1.368 33.023 31.700 -0.077 0.000 0.949 134 S N 1.161 116.813 115.700 -0.080 0.000 2.472 134 S HA 0.449 4.922 4.470 0.004 0.000 0.303 134 S C -0.055 174.502 174.600 -0.073 0.000 1.099 134 S CA -0.752 57.403 58.200 -0.075 0.000 1.077 134 S CB -0.136 63.019 63.200 -0.075 0.000 1.031 134 S HN 0.159 nan 8.310 nan 0.000 0.487 135 I N 4.941 125.471 120.570 -0.067 0.000 2.618 135 I HA 0.192 4.365 4.170 0.004 0.000 0.284 135 I C 1.298 177.378 176.117 -0.062 0.000 1.146 135 I CA 0.878 62.139 61.300 -0.065 0.000 1.425 135 I CB -0.127 37.839 38.000 -0.057 0.000 1.383 135 I HN 0.925 nan 8.210 nan 0.000 0.562 136 N N 4.585 123.246 118.700 -0.065 0.000 2.713 136 N HA -0.321 4.422 4.740 0.004 0.000 0.251 136 N C 0.196 175.669 175.510 -0.060 0.000 1.117 136 N CA 1.271 54.285 53.050 -0.061 0.000 0.770 136 N CB -1.357 37.100 38.487 -0.050 0.000 1.137 136 N HN 0.852 nan 8.380 nan 0.000 0.566 137 N N -1.500 117.160 118.700 -0.066 0.000 2.708 137 N HA -0.245 4.498 4.740 0.004 0.000 0.251 137 N C 0.203 175.678 175.510 -0.059 0.000 1.123 137 N CA 1.190 54.201 53.050 -0.065 0.000 0.739 137 N CB -1.096 37.353 38.487 -0.063 0.000 1.113 137 N HN 0.674 nan 8.380 nan 0.000 0.561 138 E N -0.741 119.426 120.200 -0.056 0.000 2.333 138 E HA -0.054 4.298 4.350 0.004 0.000 0.198 138 E C 0.214 176.782 176.600 -0.053 0.000 1.007 138 E CA 0.987 57.357 56.400 -0.050 0.000 0.845 138 E CB 0.164 29.836 29.700 -0.046 0.000 0.766 138 E HN 0.342 nan 8.360 nan 0.000 0.507 139 T N -0.400 114.117 114.554 -0.061 0.000 2.916 139 T HA 0.199 4.551 4.350 0.004 0.000 0.292 139 T C -2.098 172.557 174.700 -0.074 0.000 1.055 139 T CA -1.566 60.494 62.100 -0.066 0.000 1.009 139 T CB 1.844 70.670 68.868 -0.070 0.000 1.118 139 T HN -0.245 nan 8.240 nan 0.000 0.497 140 P HA 0.147 nan 4.420 nan 0.000 0.216 140 P C 0.252 177.492 177.300 -0.100 0.000 1.153 140 P CA 0.957 64.005 63.100 -0.087 0.000 0.848 140 P CB 0.003 31.648 31.700 -0.092 0.000 0.787 141 G N -0.538 108.193 108.800 -0.115 0.000 3.226 141 G HA2 -0.076 3.886 3.960 0.004 0.000 0.685 141 G HA3 -0.076 3.886 3.960 0.004 0.000 0.685 141 G C -0.743 174.047 174.900 -0.183 0.000 1.207 141 G CA -0.967 44.055 45.100 -0.129 0.000 0.877 141 G HN 0.086 nan 8.290 nan 0.000 0.585 142 I N 2.115 122.552 120.570 -0.221 0.000 2.452 142 I HA 0.399 4.572 4.170 0.004 0.000 0.287 142 I C 1.084 176.885 176.117 -0.527 0.000 1.079 142 I CA -0.058 61.017 61.300 -0.375 0.000 1.387 142 I CB 0.714 38.481 38.000 -0.388 0.000 1.404 142 I HN 0.350 nan 8.210 nan 0.000 0.522 143 R N 5.465 125.606 120.500 -0.599 0.000 2.514 143 R HA 0.698 5.041 4.340 0.004 0.000 0.301 143 R C -1.403 174.435 176.300 -0.770 0.000 0.962 143 R CA -0.631 55.105 56.100 -0.606 0.000 0.882 143 R CB 1.716 31.809 30.300 -0.345 0.000 1.143 143 R HN 0.432 nan 8.270 nan 0.000 0.452 144 Y N -0.236 119.665 120.300 -0.664 0.000 2.677 144 Y HA 0.322 4.875 4.550 0.004 0.000 0.334 144 Y C -0.380 175.203 175.900 -0.528 0.000 1.154 144 Y CA -1.024 56.704 58.100 -0.621 0.000 1.070 144 Y CB 1.858 39.852 38.460 -0.776 0.000 1.294 144 Y HN 0.493 nan 8.280 nan 0.000 0.475 145 Q N -0.684 119.082 119.800 -0.057 0.000 2.511 145 Q HA 0.555 4.898 4.340 0.004 0.000 0.289 145 Q C -2.175 173.871 176.000 0.077 0.000 1.021 145 Q CA -1.120 54.742 55.803 0.099 0.000 0.785 145 Q CB 2.237 31.012 28.738 0.061 0.000 1.472 145 Q HN 0.609 nan 8.270 nan 0.000 0.411 146 Y N 0.808 121.195 120.300 0.144 0.000 2.301 146 Y HA 0.259 4.812 4.550 0.004 0.000 0.325 146 Y C 0.553 176.465 175.900 0.020 0.000 1.203 146 Y CA 0.277 58.425 58.100 0.080 0.000 1.255 146 Y CB 1.460 39.971 38.460 0.085 0.000 1.232 146 Y HN 0.797 nan 8.280 nan 0.000 0.501 147 N N -0.176 118.599 118.700 0.126 0.000 2.397 147 N HA 0.102 4.844 4.740 0.004 0.000 0.190 147 N C -0.431 175.156 175.510 0.128 0.000 1.099 147 N CA 0.106 53.207 53.050 0.084 0.000 0.876 147 N CB 0.750 39.248 38.487 0.018 0.000 1.143 147 N HN 0.360 nan 8.380 nan 0.000 0.468 148 V N -1.024 119.001 119.914 0.184 0.000 3.345 148 V HA 0.491 4.613 4.120 0.004 0.000 0.308 148 V C 0.026 176.281 176.094 0.268 0.000 1.168 148 V CA -1.213 61.226 62.300 0.231 0.000 1.024 148 V CB 0.708 32.684 31.823 0.255 0.000 1.211 148 V HN -0.075 nan 8.190 nan 0.000 0.461 149 L N 3.013 124.426 121.223 0.316 0.000 2.410 149 L HA 0.399 4.741 4.340 0.004 0.000 0.273 149 L C -2.171 174.851 176.870 0.253 0.000 1.144 149 L CA -1.263 53.720 54.840 0.239 0.000 0.863 149 L CB 0.756 42.977 42.059 0.271 0.000 1.140 149 L HN 0.557 nan 8.230 nan 0.000 0.463 150 P HA 0.181 nan 4.420 nan 0.000 0.292 150 P C -1.276 175.980 177.300 -0.074 0.000 1.283 150 P CA -0.800 62.127 63.100 -0.289 0.000 0.835 150 P CB 1.121 32.140 31.700 -1.134 0.000 1.017 151 Q N 0.936 120.858 119.800 0.204 0.000 2.349 151 Q HA 0.296 4.639 4.340 0.004 0.000 0.287 151 Q C 1.299 177.448 176.000 0.248 0.000 1.044 151 Q CA 1.062 56.968 55.803 0.172 0.000 0.918 151 Q CB -0.213 28.661 28.738 0.227 0.000 1.242 151 Q HN 0.885 nan 8.270 nan 0.000 0.405 152 G N 1.467 110.377 108.800 0.184 0.000 2.199 152 G HA2 -0.276 3.687 3.960 0.004 0.000 0.254 152 G HA3 -0.276 3.687 3.960 0.004 0.000 0.254 152 G C -0.638 174.417 174.900 0.259 0.000 0.982 152 G CA 0.050 45.344 45.100 0.324 0.000 0.632 152 G HN 0.691 nan 8.290 nan 0.000 0.529 153 W N 3.214 124.330 121.300 -0.307 0.000 2.331 153 W HA 0.584 5.246 4.660 0.004 0.000 0.306 153 W C 1.551 177.827 176.519 -0.405 0.000 1.162 153 W CA -0.819 56.218 57.345 -0.513 0.000 1.232 153 W CB 0.689 29.642 29.460 -0.845 0.000 1.235 153 W HN 0.273 nan 8.180 nan 0.000 0.479 154 K N 3.620 123.606 120.400 -0.690 0.000 2.173 154 K HA -0.180 4.143 4.320 0.004 0.000 0.207 154 K C 1.753 177.543 176.600 -1.350 0.000 1.046 154 K CA 1.975 57.788 56.287 -0.790 0.000 0.929 154 K CB -0.685 31.513 32.500 -0.505 0.000 0.720 154 K HN 0.633 nan 8.250 nan 0.000 0.453 155 G N 0.962 108.215 108.800 -2.578 0.000 2.440 155 G HA2 -0.287 3.676 3.960 0.004 0.000 0.218 155 G HA3 -0.287 3.676 3.960 0.004 0.000 0.218 155 G C 1.423 175.309 174.900 -1.690 0.000 1.154 155 G CA 1.012 44.281 45.100 -3.052 0.000 0.767 155 G HN 0.406 nan 8.290 nan 0.000 0.552 156 S N 2.069 117.086 115.700 -1.138 0.000 2.380 156 S HA -0.157 4.316 4.470 0.004 0.000 0.229 156 S C 0.275 174.564 174.600 -0.519 0.000 1.050 156 S CA 1.974 59.733 58.200 -0.734 0.000 1.100 156 S CB -1.265 61.177 63.200 -1.262 0.000 0.984 156 S HN 0.346 nan 8.310 nan 0.000 0.434 157 P HA -0.069 nan 4.420 nan 0.000 0.215 157 P C 1.537 178.758 177.300 -0.130 0.000 1.153 157 P CA 1.608 64.670 63.100 -0.064 0.000 0.853 157 P CB -0.181 31.415 31.700 -0.175 0.000 0.788 158 A N -0.063 122.523 122.820 -0.389 0.000 1.829 158 A HA -0.214 4.109 4.320 0.004 0.000 0.216 158 A C 2.211 179.628 177.584 -0.279 0.000 1.207 158 A CA 1.830 53.627 52.037 -0.399 0.000 0.622 158 A CB -1.756 16.833 19.000 -0.686 0.000 0.846 158 A HN 0.071 nan 8.150 nan 0.000 0.447 159 I N -1.977 118.391 120.570 -0.337 0.000 2.381 159 I HA -0.272 3.901 4.170 0.004 0.000 0.255 159 I C 2.121 178.242 176.117 0.006 0.000 1.140 159 I CA 1.666 62.878 61.300 -0.147 0.000 1.404 159 I CB -0.217 37.718 38.000 -0.108 0.000 1.075 159 I HN 0.460 nan 8.210 nan 0.000 0.433 160 F N 0.702 120.608 119.950 -0.073 0.000 2.749 160 F HA 0.006 4.536 4.527 0.005 0.000 0.300 160 F C 2.190 177.942 175.800 -0.080 0.000 1.103 160 F CA 0.133 58.125 58.000 -0.014 0.000 1.342 160 F CB -0.000 39.078 39.000 0.131 0.000 1.098 160 F HN -0.068 nan 8.300 nan 0.000 0.586 161 Q N 0.651 120.472 119.800 0.035 0.000 2.012 161 Q HA -0.236 4.107 4.340 0.004 0.000 0.211 161 Q C 2.274 178.203 176.000 -0.119 0.000 1.009 161 Q CA 2.882 58.667 55.803 -0.031 0.000 0.866 161 Q CB -0.808 27.882 28.738 -0.080 0.000 0.945 161 Q HN 0.351 nan 8.270 nan 0.000 0.414 162 S N -0.314 115.293 115.700 -0.155 0.000 2.389 162 S HA -0.278 4.194 4.470 0.004 0.000 0.229 162 S C 1.996 176.435 174.600 -0.268 0.000 1.048 162 S CA 1.660 59.760 58.200 -0.166 0.000 1.117 162 S CB -1.142 61.975 63.200 -0.137 0.000 1.020 162 S HN 0.575 nan 8.310 nan 0.000 0.430 163 S N 0.403 115.815 115.700 -0.479 0.000 2.402 163 S HA -0.176 4.297 4.470 0.004 0.000 0.233 163 S C 1.803 176.014 174.600 -0.647 0.000 1.030 163 S CA 1.595 59.391 58.200 -0.674 0.000 1.003 163 S CB -0.373 62.127 63.200 -1.167 0.000 0.813 163 S HN 0.358 nan 8.310 nan 0.000 0.477 164 M N 2.045 121.357 119.600 -0.480 0.000 2.062 164 M HA -0.070 4.413 4.480 0.004 0.000 0.259 164 M C 2.318 178.537 176.300 -0.136 0.000 1.076 164 M CA 2.774 57.984 55.300 -0.151 0.000 1.122 164 M CB -1.581 31.067 32.600 0.080 0.000 1.312 164 M HN 0.485 nan 8.290 nan 0.000 0.412 165 T N -1.427 113.070 114.554 -0.096 0.000 2.649 165 T HA -0.260 4.092 4.350 0.004 0.000 0.268 165 T C 1.930 176.598 174.700 -0.053 0.000 1.036 165 T CA 1.975 64.046 62.100 -0.049 0.000 1.157 165 T CB -0.624 68.225 68.868 -0.032 0.000 0.861 165 T HN 0.227 nan 8.240 nan 0.000 0.445 166 K N 1.300 121.640 120.400 -0.101 0.000 2.001 166 K HA 0.081 4.404 4.320 0.004 0.000 0.214 166 K C 2.156 178.724 176.600 -0.054 0.000 1.050 166 K CA 1.575 57.818 56.287 -0.073 0.000 0.934 166 K CB -1.010 31.432 32.500 -0.096 0.000 0.718 166 K HN 0.654 nan 8.250 nan 0.000 0.443 167 I N -0.175 120.294 120.570 -0.168 0.000 3.334 167 I HA -0.097 4.075 4.170 0.004 0.000 0.282 167 I C 0.801 176.965 176.117 0.078 0.000 1.313 167 I CA 0.875 62.109 61.300 -0.109 0.000 1.396 167 I CB 0.208 37.962 38.000 -0.410 0.000 1.054 167 I HN 0.098 nan 8.210 nan 0.000 0.495 168 L N 0.669 121.923 121.223 0.052 0.000 2.664 168 L HA 0.083 4.426 4.340 0.004 0.000 0.233 168 L C 2.266 179.210 176.870 0.123 0.000 1.113 168 L CA 0.256 55.156 54.840 0.101 0.000 0.896 168 L CB -0.066 42.015 42.059 0.036 0.000 1.163 168 L HN 0.359 nan 8.230 nan 0.000 0.497 169 E N 1.125 121.387 120.200 0.103 0.000 2.153 169 E HA -0.149 4.203 4.350 0.004 0.000 0.194 169 E C -0.912 175.758 176.600 0.115 0.000 0.988 169 E CA 0.525 56.980 56.400 0.092 0.000 0.811 169 E CB -1.129 28.610 29.700 0.066 0.000 0.746 169 E HN 0.351 nan 8.360 nan 0.000 0.466 170 P HA -0.188 nan 4.420 nan 0.000 0.211 170 P C 1.453 178.819 177.300 0.109 0.000 1.179 170 P CA 1.133 64.338 63.100 0.176 0.000 0.910 170 P CB -0.309 31.599 31.700 0.346 0.000 0.785 171 F N 0.984 120.871 119.950 -0.106 0.000 2.091 171 F HA -0.163 4.367 4.527 0.005 0.000 0.299 171 F C 2.763 178.517 175.800 -0.076 0.000 1.103 171 F CA 1.660 59.546 58.000 -0.190 0.000 1.228 171 F CB -0.607 38.200 39.000 -0.322 0.000 0.984 171 F HN -0.238 nan 8.300 nan 0.000 0.477 172 R N -0.156 120.439 120.500 0.158 0.000 2.139 172 R HA -0.193 4.149 4.340 0.004 0.000 0.243 172 R C 1.952 178.272 176.300 0.033 0.000 1.145 172 R CA 1.646 57.803 56.100 0.094 0.000 0.976 172 R CB -0.272 30.079 30.300 0.086 0.000 0.866 172 R HN 0.334 nan 8.270 nan 0.000 0.449 173 K N -0.620 119.789 120.400 0.015 0.000 2.370 173 K HA 0.016 4.339 4.320 0.004 0.000 0.194 173 K C 1.807 178.378 176.600 -0.048 0.000 1.070 173 K CA -0.024 56.259 56.287 -0.007 0.000 0.998 173 K CB 0.367 32.872 32.500 0.010 0.000 0.911 173 K HN 0.059 nan 8.250 nan 0.000 0.533 174 Q N 1.058 120.804 119.800 -0.090 0.000 2.472 174 Q HA -0.032 4.311 4.340 0.004 0.000 0.208 174 Q C -0.511 175.347 176.000 -0.236 0.000 0.958 174 Q CA 1.001 56.709 55.803 -0.158 0.000 0.932 174 Q CB 0.255 28.870 28.738 -0.204 0.000 1.007 174 Q HN 0.146 nan 8.270 nan 0.000 0.508 175 N N -0.399 118.174 118.700 -0.212 0.000 2.605 175 N HA 0.151 4.894 4.740 0.004 0.000 0.265 175 N C -2.559 172.908 175.510 -0.073 0.000 1.625 175 N CA -0.584 52.351 53.050 -0.193 0.000 0.862 175 N CB 1.431 39.705 38.487 -0.355 0.000 1.415 175 N HN 0.032 nan 8.380 nan 0.000 0.513 176 P HA -0.083 nan 4.420 nan 0.000 0.236 176 P C 0.322 177.621 177.300 -0.002 0.000 1.172 176 P CA 0.898 63.993 63.100 -0.008 0.000 0.759 176 P CB 0.048 31.742 31.700 -0.009 0.000 0.843 177 D N -1.598 118.796 120.400 -0.009 0.000 2.340 177 D HA -0.004 4.639 4.640 0.004 0.000 0.220 177 D C 0.411 176.723 176.300 0.020 0.000 1.039 177 D CA 0.207 54.206 54.000 -0.002 0.000 0.866 177 D CB 0.008 40.802 40.800 -0.010 0.000 0.913 177 D HN 0.143 nan 8.370 nan 0.000 0.523 178 I N 0.993 121.587 120.570 0.041 0.000 2.412 178 I HA 0.162 4.335 4.170 0.004 0.000 0.296 178 I C -0.374 175.791 176.117 0.080 0.000 0.987 178 I CA -1.071 60.278 61.300 0.082 0.000 1.180 178 I CB 2.294 40.378 38.000 0.139 0.000 1.340 178 I HN -0.274 nan 8.210 nan 0.000 0.455 179 V N 7.148 127.108 119.914 0.077 0.000 2.483 179 V HA 0.513 4.636 4.120 0.004 0.000 0.295 179 V C -0.053 176.111 176.094 0.116 0.000 1.035 179 V CA -0.587 61.755 62.300 0.070 0.000 0.896 179 V CB 1.679 33.516 31.823 0.022 0.000 0.986 179 V HN 0.429 nan 8.190 nan 0.000 0.447 180 I N 4.522 125.173 120.570 0.134 0.000 2.498 180 I HA 0.458 4.631 4.170 0.004 0.000 0.290 180 I C -1.419 174.851 176.117 0.255 0.000 1.032 180 I CA -0.648 60.760 61.300 0.178 0.000 1.073 180 I CB 2.071 40.148 38.000 0.128 0.000 1.251 180 I HN 0.654 nan 8.210 nan 0.000 0.426 181 Y N 5.863 126.264 120.300 0.168 0.000 2.462 181 Y HA 0.442 4.994 4.550 0.004 0.000 0.346 181 Y C -0.715 175.368 175.900 0.305 0.000 0.976 181 Y CA -0.616 57.597 58.100 0.188 0.000 1.044 181 Y CB 1.918 40.465 38.460 0.145 0.000 1.230 181 Y HN 0.524 nan 8.280 nan 0.000 0.455 182 Q N 5.484 125.089 119.800 -0.325 0.000 2.333 182 Q HA 0.303 4.646 4.340 0.004 0.000 0.268 182 Q C -2.397 173.341 176.000 -0.436 0.000 1.007 182 Q CA -0.845 54.836 55.803 -0.205 0.000 0.810 182 Q CB 1.476 30.150 28.738 -0.107 0.000 1.264 182 Q HN 0.766 nan 8.270 nan 0.000 0.452 183 Y N 7.101 127.321 120.300 -0.134 0.000 2.329 183 Y HA 0.323 4.876 4.550 0.004 0.000 0.328 183 Y C -0.131 175.864 175.900 0.157 0.000 0.992 183 Y CA -0.470 57.607 58.100 -0.038 0.000 1.151 183 Y CB 0.776 39.301 38.460 0.108 0.000 1.150 183 Y HN 0.903 nan 8.280 nan 0.000 0.450 184 M N 1.524 121.077 119.600 -0.078 0.000 7.319 184 M HA -0.384 4.099 4.480 0.004 0.000 0.313 184 M C 0.585 177.022 176.300 0.229 0.000 0.480 184 M CA 2.039 57.388 55.300 0.082 0.000 1.311 184 M CB -1.448 31.338 32.600 0.310 0.000 0.421 184 M HN 0.700 nan 8.290 nan 0.000 0.852 185 D N 1.248 121.826 120.400 0.295 0.000 2.378 185 D HA 0.093 4.736 4.640 0.004 0.000 0.227 185 D C -0.003 176.370 176.300 0.120 0.000 1.012 185 D CA 0.694 54.827 54.000 0.222 0.000 0.905 185 D CB -0.200 40.704 40.800 0.175 0.000 0.895 185 D HN 0.334 nan 8.370 nan 0.000 0.532 186 D N 0.478 121.011 120.400 0.222 0.000 2.163 186 D HA 0.281 4.923 4.640 0.004 0.000 0.248 186 D C -0.378 175.949 176.300 0.046 0.000 1.035 186 D CA -0.574 53.485 54.000 0.098 0.000 0.872 186 D CB 2.389 43.275 40.800 0.144 0.000 1.183 186 D HN -0.113 nan 8.370 nan 0.000 0.445 187 L N 2.757 123.912 121.223 -0.114 0.000 2.319 187 L HA 0.268 4.610 4.340 0.004 0.000 0.281 187 L C -1.353 175.455 176.870 -0.102 0.000 1.005 187 L CA -0.660 54.166 54.840 -0.024 0.000 0.828 187 L CB 0.688 42.725 42.059 -0.037 0.000 1.227 187 L HN 0.233 nan 8.230 nan 0.000 0.415 188 Y N 4.278 124.682 120.300 0.174 0.000 2.434 188 Y HA 0.443 4.996 4.550 0.004 0.000 0.341 188 Y C 0.090 176.085 175.900 0.159 0.000 0.965 188 Y CA -0.837 57.381 58.100 0.198 0.000 1.205 188 Y CB 1.102 39.730 38.460 0.279 0.000 1.121 188 Y HN 0.193 nan 8.280 nan 0.000 0.507 189 V N 4.101 124.149 119.914 0.222 0.000 2.304 189 V HA 0.547 4.670 4.120 0.004 0.000 0.269 189 V C 0.663 176.886 176.094 0.216 0.000 1.036 189 V CA -0.692 61.717 62.300 0.182 0.000 0.840 189 V CB 0.569 32.458 31.823 0.110 0.000 1.036 189 V HN 0.916 nan 8.190 nan 0.000 0.466 190 G N 3.372 112.273 108.800 0.168 0.000 2.437 190 G HA2 0.766 4.729 3.960 0.004 0.000 0.319 190 G HA3 0.766 4.729 3.960 0.004 0.000 0.319 190 G C -0.289 174.670 174.900 0.098 0.000 1.158 190 G CA 0.163 45.324 45.100 0.103 0.000 0.899 190 G HN 0.996 nan 8.290 nan 0.000 0.502 191 S N -0.989 114.730 115.700 0.031 0.000 2.643 191 S HA 0.418 4.890 4.470 0.004 0.000 0.266 191 S C -0.951 173.625 174.600 -0.040 0.000 1.130 191 S CA -0.676 57.545 58.200 0.036 0.000 0.817 191 S CB 1.800 65.094 63.200 0.157 0.000 1.107 191 S HN 0.346 nan 8.310 nan 0.000 0.471 192 D N -0.023 120.363 120.400 -0.024 0.000 2.469 192 D HA 0.306 4.949 4.640 0.004 0.000 0.213 192 D C 0.357 176.635 176.300 -0.036 0.000 1.135 192 D CA -0.037 53.933 54.000 -0.050 0.000 0.834 192 D CB 0.170 40.943 40.800 -0.045 0.000 1.009 192 D HN 0.283 nan 8.370 nan 0.000 0.507 193 L N 1.295 122.519 121.223 0.001 0.000 2.453 193 L HA -0.024 4.319 4.340 0.004 0.000 0.274 193 L C 0.965 177.838 176.870 0.004 0.000 1.270 193 L CA 0.509 55.362 54.840 0.022 0.000 0.822 193 L CB 0.013 42.119 42.059 0.079 0.000 1.091 193 L HN -0.112 nan 8.230 nan 0.000 0.546 194 E N -0.009 120.199 120.200 0.014 0.000 2.354 194 E HA 0.055 4.408 4.350 0.004 0.000 0.269 194 E C 0.828 177.448 176.600 0.034 0.000 1.036 194 E CA -0.050 56.350 56.400 0.001 0.000 0.876 194 E CB 0.506 30.207 29.700 0.001 0.000 1.009 194 E HN 0.382 nan 8.360 nan 0.000 0.416 195 I N 4.024 124.600 120.570 0.010 0.000 2.479 195 I HA -0.150 4.023 4.170 0.004 0.000 0.258 195 I C 1.510 177.675 176.117 0.082 0.000 1.165 195 I CA 2.209 63.540 61.300 0.052 0.000 1.422 195 I CB -0.465 37.538 38.000 0.004 0.000 1.087 195 I HN 0.714 nan 8.210 nan 0.000 0.441 196 G N -0.944 107.885 108.800 0.048 0.000 2.404 196 G HA2 -0.181 3.781 3.960 0.004 0.000 0.214 196 G HA3 -0.181 3.781 3.960 0.004 0.000 0.214 196 G C 1.452 176.385 174.900 0.054 0.000 1.189 196 G CA 0.259 45.385 45.100 0.043 0.000 0.789 196 G HN 0.347 nan 8.290 nan 0.000 0.533 197 Q N 0.171 120.005 119.800 0.056 0.000 2.061 197 Q HA -0.159 4.184 4.340 0.004 0.000 0.204 197 Q C 2.180 178.225 176.000 0.074 0.000 0.984 197 Q CA 1.863 57.699 55.803 0.055 0.000 0.846 197 Q CB -0.819 27.948 28.738 0.048 0.000 0.902 197 Q HN 0.725 nan 8.270 nan 0.000 0.421 198 H N 1.168 120.243 119.070 0.008 0.000 2.265 198 H HA -0.092 4.466 4.556 0.004 0.000 0.293 198 H C 2.070 177.401 175.328 0.006 0.000 1.089 198 H CA 2.307 58.361 56.048 0.009 0.000 1.244 198 H CB 0.046 29.808 29.762 0.000 0.000 1.355 198 H HN 0.101 nan 8.280 nan 0.000 0.485 199 R N -0.771 119.688 120.500 -0.069 0.000 2.139 199 R HA -0.124 4.218 4.340 0.004 0.000 0.243 199 R C 2.303 178.558 176.300 -0.076 0.000 1.145 199 R CA 1.787 57.810 56.100 -0.128 0.000 0.976 199 R CB -0.345 29.948 30.300 -0.011 0.000 0.866 199 R HN 0.439 nan 8.270 nan 0.000 0.449 200 T N 0.946 115.488 114.554 -0.020 0.000 2.668 200 T HA -0.135 4.217 4.350 0.004 0.000 0.262 200 T C 1.698 176.414 174.700 0.027 0.000 1.045 200 T CA 1.335 63.448 62.100 0.022 0.000 1.152 200 T CB -0.162 68.725 68.868 0.032 0.000 0.864 200 T HN 0.074 nan 8.240 nan 0.000 0.419 201 K N 1.034 121.442 120.400 0.013 0.000 2.281 201 K HA -0.027 4.296 4.320 0.004 0.000 0.203 201 K C 1.894 178.541 176.600 0.079 0.000 1.046 201 K CA 0.900 57.234 56.287 0.078 0.000 0.938 201 K CB -0.642 31.898 32.500 0.066 0.000 0.737 201 K HN 0.231 nan 8.250 nan 0.000 0.458 202 I N 0.584 121.102 120.570 -0.085 0.000 2.193 202 I HA -0.151 4.022 4.170 0.004 0.000 0.240 202 I C 2.176 178.312 176.117 0.032 0.000 1.084 202 I CA 1.232 62.465 61.300 -0.112 0.000 1.365 202 I CB -1.133 36.682 38.000 -0.309 0.000 1.064 202 I HN 0.303 nan 8.210 nan 0.000 0.410 203 E N 1.620 121.875 120.200 0.092 0.000 2.049 203 E HA -0.256 4.097 4.350 0.004 0.000 0.198 203 E C 2.033 178.698 176.600 0.107 0.000 1.007 203 E CA 1.891 58.382 56.400 0.151 0.000 0.809 203 E CB -0.147 29.639 29.700 0.144 0.000 0.749 203 E HN 0.438 nan 8.360 nan 0.000 0.450 204 E N 0.282 120.558 120.200 0.126 0.000 2.070 204 E HA -0.232 4.120 4.350 0.004 0.000 0.197 204 E C 2.297 178.985 176.600 0.146 0.000 1.004 204 E CA 1.302 57.808 56.400 0.176 0.000 0.805 204 E CB -0.409 29.444 29.700 0.255 0.000 0.744 204 E HN 0.335 nan 8.360 nan 0.000 0.451 205 L N 0.993 122.209 121.223 -0.010 0.000 2.081 205 L HA -0.266 4.077 4.340 0.004 0.000 0.212 205 L C 2.523 179.297 176.870 -0.160 0.000 1.080 205 L CA 1.415 55.962 54.840 -0.487 0.000 0.754 205 L CB -0.146 41.484 42.059 -0.716 0.000 0.893 205 L HN 0.151 nan 8.230 nan 0.000 0.433 206 R N -0.636 119.840 120.500 -0.039 0.000 2.083 206 R HA -0.236 4.107 4.340 0.004 0.000 0.237 206 R C 2.146 178.460 176.300 0.023 0.000 1.137 206 R CA 1.887 57.986 56.100 -0.001 0.000 0.951 206 R CB -0.348 29.970 30.300 0.030 0.000 0.851 206 R HN 0.444 nan 8.270 nan 0.000 0.434 207 Q N -0.649 119.186 119.800 0.058 0.000 2.172 207 Q HA -0.114 4.229 4.340 0.004 0.000 0.200 207 Q C 1.883 177.945 176.000 0.103 0.000 0.964 207 Q CA 1.043 56.888 55.803 0.070 0.000 0.855 207 Q CB -0.367 28.419 28.738 0.079 0.000 0.918 207 Q HN 0.427 nan 8.270 nan 0.000 0.444 208 H N -0.128 118.961 119.070 0.033 0.000 2.560 208 H HA -0.001 4.558 4.556 0.004 0.000 0.283 208 H C 1.041 176.391 175.328 0.037 0.000 1.028 208 H CA 0.840 56.924 56.048 0.060 0.000 1.221 208 H CB 0.248 30.067 29.762 0.094 0.000 1.363 208 H HN 0.252 nan 8.280 nan 0.000 0.594 209 L N -0.740 120.537 121.223 0.090 0.000 2.467 209 L HA -0.050 4.292 4.340 0.004 0.000 0.213 209 L C 2.291 179.213 176.870 0.086 0.000 1.053 209 L CA -0.143 54.739 54.840 0.070 0.000 0.847 209 L CB 0.051 42.119 42.059 0.017 0.000 1.075 209 L HN 0.159 nan 8.230 nan 0.000 0.479 210 L N 0.664 121.919 121.223 0.053 0.000 2.127 210 L HA -0.208 4.134 4.340 0.004 0.000 0.211 210 L C 2.688 179.589 176.870 0.053 0.000 1.089 210 L CA 1.611 56.478 54.840 0.045 0.000 0.757 210 L CB -1.068 41.004 42.059 0.022 0.000 0.899 210 L HN 0.307 nan 8.230 nan 0.000 0.434 211 R N -1.127 119.398 120.500 0.041 0.000 2.117 211 R HA -0.251 4.092 4.340 0.004 0.000 0.243 211 R C 2.059 178.395 176.300 0.060 0.000 1.143 211 R CA 2.160 58.270 56.100 0.016 0.000 0.968 211 R CB -0.534 29.734 30.300 -0.052 0.000 0.863 211 R HN 0.463 nan 8.270 nan 0.000 0.444 212 W N -1.461 119.799 121.300 -0.067 0.000 3.227 212 W HA 0.407 5.070 4.660 0.004 0.000 0.246 212 W C 0.743 177.260 176.519 -0.004 0.000 1.007 212 W CA 0.561 57.885 57.345 -0.035 0.000 1.925 212 W CB 0.397 29.836 29.460 -0.035 0.000 1.062 212 W HN 0.131 nan 8.180 nan 0.000 0.649 226 P HA -0.027 nan 4.420 nan 0.000 0.266 226 P C -0.228 176.978 177.300 -0.156 0.000 1.193 226 P CA 0.125 63.054 63.100 -0.284 0.000 0.770 226 P CB 0.648 32.223 31.700 -0.209 0.000 0.836 227 F N 1.223 121.127 119.950 -0.077 0.000 2.518 227 F HA 0.226 4.755 4.527 0.004 0.000 0.359 227 F C 1.099 176.832 175.800 -0.112 0.000 1.118 227 F CA -0.200 57.760 58.000 -0.066 0.000 1.287 227 F CB -0.449 38.542 39.000 -0.014 0.000 1.132 227 F HN 0.154 nan 8.300 nan 0.000 0.587 228 L N 2.276 123.555 121.223 0.094 0.000 2.331 228 L HA 0.522 4.865 4.340 0.004 0.000 0.275 228 L C -1.345 175.522 176.870 -0.004 0.000 1.022 228 L CA -0.558 54.221 54.840 -0.103 0.000 0.812 228 L CB 1.042 42.997 42.059 -0.173 0.000 1.257 228 L HN 0.685 nan 8.230 nan 0.000 0.435 229 W N 7.099 128.383 121.300 -0.027 0.000 4.611 229 W HA -0.241 4.422 4.660 0.004 0.000 0.433 229 W C 0.674 177.205 176.519 0.021 0.000 1.733 229 W CA 0.502 57.840 57.345 -0.011 0.000 0.794 229 W CB -0.812 28.666 29.460 0.032 0.000 2.924 229 W HN 0.712 nan 8.180 nan 0.000 1.035 230 M N -0.075 119.591 119.600 0.110 0.000 2.907 230 M HA -0.300 4.183 4.480 0.004 0.000 0.186 230 M C 1.619 177.854 176.300 -0.109 0.000 0.631 230 M CA 2.416 57.674 55.300 -0.070 0.000 0.700 230 M CB -1.647 30.899 32.600 -0.090 0.000 2.523 230 M HN 1.207 nan 8.290 nan 0.000 0.323 231 G N -1.358 107.491 108.800 0.082 0.000 2.396 231 G HA2 -0.349 3.613 3.960 0.004 0.000 0.242 231 G HA3 -0.349 3.613 3.960 0.004 0.000 0.242 231 G C 0.297 175.332 174.900 0.225 0.000 1.069 231 G CA 0.347 45.618 45.100 0.286 0.000 0.633 231 G HN 0.618 nan 8.290 nan 0.000 0.517 232 Y N 1.325 121.675 120.300 0.084 0.000 2.410 232 Y HA 0.228 4.780 4.550 0.004 0.000 0.356 232 Y C 1.496 177.396 175.900 -0.000 0.000 1.259 232 Y CA 0.273 58.394 58.100 0.034 0.000 1.518 232 Y CB 0.191 38.705 38.460 0.090 0.000 1.350 232 Y HN 0.368 nan 8.280 nan 0.000 0.699 233 E N 0.024 120.273 120.200 0.081 0.000 2.359 233 E HA 0.469 4.822 4.350 0.004 0.000 0.255 233 E C -1.408 175.079 176.600 -0.188 0.000 1.191 233 E CA -0.437 55.899 56.400 -0.107 0.000 0.952 233 E CB 0.754 30.285 29.700 -0.282 0.000 1.152 233 E HN 0.239 nan 8.360 nan 0.000 0.496 234 L N 0.372 121.375 121.223 -0.366 0.000 2.415 234 L HA 0.396 4.738 4.340 0.004 0.000 0.256 234 L C -1.326 175.177 176.870 -0.611 0.000 1.010 234 L CA -0.548 54.130 54.840 -0.271 0.000 0.826 234 L CB 2.042 44.128 42.059 0.045 0.000 1.405 234 L HN 0.511 nan 8.230 nan 0.000 0.410 235 H N 1.174 120.162 119.070 -0.137 0.000 2.651 235 H HA 0.245 4.804 4.556 0.004 0.000 0.252 235 H C -2.262 172.636 175.328 -0.715 0.000 1.365 235 H CA -1.554 54.307 56.048 -0.311 0.000 1.539 235 H CB 1.234 30.890 29.762 -0.175 0.000 1.621 235 H HN 0.266 nan 8.280 nan 0.000 0.526 236 P HA -0.202 nan 4.420 nan 0.000 0.215 236 P C 1.644 178.403 177.300 -0.901 0.000 1.157 236 P CA 1.605 63.720 63.100 -1.642 0.000 0.874 236 P CB 0.378 31.475 31.700 -1.006 0.000 0.790 237 D N 0.679 120.790 120.400 -0.482 0.000 2.191 237 D HA -0.244 4.399 4.640 0.004 0.000 0.195 237 D C 0.960 177.147 176.300 -0.188 0.000 1.003 237 D CA 1.523 55.365 54.000 -0.263 0.000 0.867 237 D CB -0.760 39.928 40.800 -0.187 0.000 0.926 237 D HN 0.286 nan 8.370 nan 0.000 0.450 238 K N -0.712 119.564 120.400 -0.206 0.000 2.458 238 K HA 0.053 4.375 4.320 0.004 0.000 0.194 238 K C -0.020 176.661 176.600 0.136 0.000 1.024 238 K CA -0.337 55.928 56.287 -0.037 0.000 1.108 238 K CB 0.148 32.651 32.500 0.004 0.000 0.846 238 K HN 0.141 nan 8.250 nan 0.000 0.518 239 W N 2.715 124.021 121.300 0.010 0.000 2.322 239 W HA 0.151 4.814 4.660 0.005 0.000 0.307 239 W C 0.621 177.148 176.519 0.013 0.000 1.220 239 W CA -0.728 56.626 57.345 0.016 0.000 1.210 239 W CB 0.412 29.870 29.460 -0.004 0.000 1.223 239 W HN -0.048 nan 8.180 nan 0.000 0.511 240 T N -1.265 113.444 114.554 0.259 0.000 2.883 240 T HA 0.623 4.976 4.350 0.004 0.000 0.296 240 T C -0.782 173.986 174.700 0.113 0.000 1.117 240 T CA -0.946 61.246 62.100 0.154 0.000 1.006 240 T CB 1.760 70.696 68.868 0.114 0.000 1.191 240 T HN 0.011 nan 8.240 nan 0.000 0.508 241 V N 2.057 122.027 119.914 0.094 0.000 2.583 241 V HA 0.364 4.487 4.120 0.004 0.000 0.287 241 V C 0.284 176.413 176.094 0.059 0.000 1.051 241 V CA -0.323 62.021 62.300 0.074 0.000 1.010 241 V CB 1.174 33.055 31.823 0.096 0.000 0.988 241 V HN 0.961 nan 8.190 nan 0.000 0.478 242 Q N 8.465 128.283 119.800 0.031 0.000 2.406 242 Q HA 0.315 4.657 4.340 0.004 0.000 0.242 242 Q C -2.279 173.779 176.000 0.095 0.000 1.036 242 Q CA -1.632 54.197 55.803 0.043 0.000 0.904 242 Q CB 0.940 29.674 28.738 -0.007 0.000 1.244 242 Q HN 0.526 nan 8.270 nan 0.000 0.478 243 P HA 0.097 nan 4.420 nan 0.000 0.274 243 P C -0.383 176.999 177.300 0.136 0.000 1.237 243 P CA -0.190 62.980 63.100 0.116 0.000 0.793 243 P CB 0.989 32.735 31.700 0.077 0.000 0.977 244 I N 1.385 122.043 120.570 0.146 0.000 2.556 244 I HA 0.070 4.243 4.170 0.004 0.000 0.284 244 I C 0.874 177.044 176.117 0.088 0.000 1.114 244 I CA -0.292 61.105 61.300 0.162 0.000 1.418 244 I CB 0.852 38.955 38.000 0.171 0.000 1.394 244 I HN 0.161 nan 8.210 nan 0.000 0.552 245 V N 5.502 125.478 119.914 0.104 0.000 2.994 245 V HA 0.667 4.789 4.120 0.004 0.000 0.318 245 V C -0.507 175.635 176.094 0.080 0.000 1.085 245 V CA -0.913 61.432 62.300 0.074 0.000 0.998 245 V CB 2.008 33.875 31.823 0.073 0.000 1.063 245 V HN 0.514 nan 8.190 nan 0.000 0.447 246 L N 1.637 122.906 121.223 0.077 0.000 2.386 246 L HA 0.598 4.941 4.340 0.004 0.000 0.271 246 L C -2.528 174.426 176.870 0.141 0.000 0.993 246 L CA -1.723 53.184 54.840 0.112 0.000 0.819 246 L CB 2.221 44.339 42.059 0.097 0.000 1.294 246 L HN 0.497 nan 8.230 nan 0.000 0.414 247 P HA 0.078 nan 4.420 nan 0.000 0.262 247 P C -0.875 176.521 177.300 0.160 0.000 1.199 247 P CA -0.030 63.123 63.100 0.090 0.000 0.763 247 P CB 0.521 32.221 31.700 -0.000 0.000 0.790 248 E N 3.373 123.616 120.200 0.072 0.000 2.197 248 E HA 0.405 4.758 4.350 0.004 0.000 0.281 248 E C -0.522 176.044 176.600 -0.056 0.000 0.995 248 E CA -0.689 55.791 56.400 0.132 0.000 0.808 248 E CB 0.553 30.308 29.700 0.092 0.000 1.093 248 E HN 0.343 nan 8.360 nan 0.000 0.394 249 K N 2.586 122.922 120.400 -0.107 0.000 2.575 249 K HA 0.286 4.608 4.320 0.004 0.000 0.279 249 K C -0.044 176.428 176.600 -0.214 0.000 0.969 249 K CA -0.934 55.146 56.287 -0.346 0.000 0.868 249 K CB 1.276 33.319 32.500 -0.761 0.000 1.457 249 K HN 0.290 nan 8.250 nan 0.000 0.426 250 D N 0.972 121.265 120.400 -0.179 0.000 2.081 250 D HA -0.053 4.590 4.640 0.004 0.000 0.194 250 D C -0.259 176.021 176.300 -0.033 0.000 0.986 250 D CA 1.383 55.345 54.000 -0.064 0.000 0.837 250 D CB 0.235 40.996 40.800 -0.065 0.000 0.985 250 D HN 0.509 nan 8.370 nan 0.000 0.448 251 S N -0.928 114.702 115.700 -0.116 0.000 2.537 251 S HA 0.383 4.855 4.470 0.004 0.000 0.301 251 S C -1.161 173.361 174.600 -0.130 0.000 1.092 251 S CA -0.699 57.489 58.200 -0.019 0.000 1.048 251 S CB 1.401 64.595 63.200 -0.010 0.000 1.053 251 S HN 0.193 nan 8.310 nan 0.000 0.501 252 W N 1.898 123.196 121.300 -0.003 0.000 2.417 252 W HA 0.459 5.122 4.660 0.005 0.000 0.315 252 W C 0.628 177.145 176.519 -0.002 0.000 1.045 252 W CA -0.605 56.738 57.345 -0.003 0.000 1.221 252 W CB 1.105 30.563 29.460 -0.003 0.000 1.309 252 W HN 0.665 nan 8.180 nan 0.000 0.453 253 T N -1.365 113.286 114.554 0.162 0.000 2.927 253 T HA 0.298 4.650 4.350 0.004 0.000 0.281 253 T C 0.927 175.701 174.700 0.123 0.000 0.998 253 T CA -0.745 61.417 62.100 0.104 0.000 1.019 253 T CB 1.401 70.294 68.868 0.042 0.000 1.061 253 T HN 0.196 nan 8.240 nan 0.000 0.518 254 V N 1.976 121.940 119.914 0.083 0.000 2.278 254 V HA -0.269 3.854 4.120 0.004 0.000 0.251 254 V C 2.844 178.984 176.094 0.078 0.000 1.062 254 V CA 2.490 64.833 62.300 0.072 0.000 1.038 254 V CB -1.318 30.532 31.823 0.046 0.000 0.646 254 V HN 1.044 nan 8.190 nan 0.000 0.447 255 N N -0.051 118.688 118.700 0.064 0.000 2.007 255 N HA -0.262 4.481 4.740 0.004 0.000 0.197 255 N C 1.633 177.195 175.510 0.088 0.000 1.050 255 N CA 1.985 55.069 53.050 0.057 0.000 0.856 255 N CB -0.197 38.309 38.487 0.032 0.000 1.050 255 N HN 0.487 nan 8.380 nan 0.000 0.423 256 D N 1.046 121.509 120.400 0.104 0.000 2.204 256 D HA -0.218 4.425 4.640 0.004 0.000 0.189 256 D C 2.089 178.552 176.300 0.271 0.000 1.006 256 D CA 1.365 55.465 54.000 0.167 0.000 0.855 256 D CB -0.563 40.351 40.800 0.190 0.000 0.946 256 D HN 0.459 nan 8.370 nan 0.000 0.448 257 I N 0.903 121.637 120.570 0.272 0.000 2.208 257 I HA -0.301 3.872 4.170 0.004 0.000 0.245 257 I C 2.607 178.791 176.117 0.111 0.000 1.097 257 I CA 1.142 62.549 61.300 0.179 0.000 1.363 257 I CB -0.373 37.688 38.000 0.101 0.000 1.051 257 I HN 0.060 nan 8.210 nan 0.000 0.413 258 Q N 0.883 120.741 119.800 0.097 0.000 2.061 258 Q HA -0.233 4.109 4.340 0.004 0.000 0.204 258 Q C 2.260 178.317 176.000 0.094 0.000 0.984 258 Q CA 1.505 57.354 55.803 0.076 0.000 0.846 258 Q CB -0.203 28.573 28.738 0.063 0.000 0.902 258 Q HN 0.494 nan 8.270 nan 0.000 0.421 259 K N 0.431 120.896 120.400 0.108 0.000 2.032 259 K HA -0.182 4.140 4.320 0.004 0.000 0.209 259 K C 2.151 178.836 176.600 0.142 0.000 1.048 259 K CA 0.980 57.342 56.287 0.125 0.000 0.927 259 K CB -0.353 32.212 32.500 0.108 0.000 0.712 259 K HN 0.071 nan 8.250 nan 0.000 0.441 260 L N 1.440 122.755 121.223 0.152 0.000 1.963 260 L HA -0.247 4.095 4.340 0.004 0.000 0.220 260 L C 2.229 179.136 176.870 0.063 0.000 1.076 260 L CA 1.657 56.575 54.840 0.129 0.000 0.772 260 L CB -0.718 41.420 42.059 0.131 0.000 0.892 260 L HN -0.068 nan 8.230 nan 0.000 0.435 261 V N 0.176 120.114 119.914 0.041 0.000 2.278 261 V HA -0.327 3.795 4.120 0.004 0.000 0.251 261 V C 2.586 178.693 176.094 0.021 0.000 1.062 261 V CA 2.023 64.330 62.300 0.012 0.000 1.038 261 V CB -1.780 30.050 31.823 0.011 0.000 0.646 261 V HN 0.707 nan 8.190 nan 0.000 0.447 262 G N -0.615 108.229 108.800 0.073 0.000 2.459 262 G HA2 -0.350 3.613 3.960 0.004 0.000 0.217 262 G HA3 -0.350 3.613 3.960 0.004 0.000 0.217 262 G C 1.607 176.523 174.900 0.027 0.000 1.183 262 G CA 1.271 46.443 45.100 0.120 0.000 0.776 262 G HN 0.511 nan 8.290 nan 0.000 0.552 263 K N -0.013 120.415 120.400 0.047 0.000 1.978 263 K HA -0.015 4.308 4.320 0.004 0.000 0.214 263 K C 2.591 179.120 176.600 -0.118 0.000 1.049 263 K CA 1.212 57.422 56.287 -0.128 0.000 0.939 263 K CB -0.426 32.110 32.500 0.061 0.000 0.721 263 K HN 0.308 nan 8.250 nan 0.000 0.441 264 L N 1.008 122.202 121.223 -0.050 0.000 1.976 264 L HA -0.346 3.996 4.340 0.004 0.000 0.223 264 L C 2.500 179.301 176.870 -0.115 0.000 1.081 264 L CA 2.030 56.826 54.840 -0.073 0.000 0.784 264 L CB -1.030 40.991 42.059 -0.064 0.000 0.896 264 L HN 0.456 nan 8.230 nan 0.000 0.438 265 N N -0.585 118.055 118.700 -0.101 0.000 2.069 265 N HA -0.308 4.434 4.740 0.004 0.000 0.196 265 N C 1.599 177.002 175.510 -0.179 0.000 1.024 265 N CA 2.176 55.157 53.050 -0.115 0.000 0.869 265 N CB -0.487 37.958 38.487 -0.069 0.000 1.035 265 N HN 0.429 nan 8.380 nan 0.000 0.434 266 W N 1.189 122.179 121.300 -0.517 0.000 2.304 266 W HA -0.157 4.506 4.660 0.006 0.000 0.328 266 W C 2.315 178.520 176.519 -0.524 0.000 1.242 266 W CA 2.768 59.682 57.345 -0.719 0.000 1.243 266 W CB -1.166 27.409 29.460 -1.474 0.000 1.170 266 W HN 0.164 nan 8.180 nan 0.000 0.460 267 A N 0.303 122.773 122.820 -0.583 0.000 2.186 267 A HA -0.196 4.126 4.320 0.004 0.000 0.219 267 A C 2.021 179.356 177.584 -0.414 0.000 1.159 267 A CA 2.345 53.949 52.037 -0.721 0.000 0.680 267 A CB -1.463 17.338 19.000 -0.332 0.000 0.787 267 A HN 0.518 nan 8.150 nan 0.000 0.467 268 S N 0.074 115.575 115.700 -0.332 0.000 2.489 268 S HA -0.183 4.290 4.470 0.004 0.000 0.228 268 S C 1.794 176.223 174.600 -0.285 0.000 0.995 268 S CA 0.816 58.881 58.200 -0.226 0.000 0.934 268 S CB -0.469 62.628 63.200 -0.172 0.000 0.771 268 S HN 0.861 nan 8.310 nan 0.000 0.522 269 Q N 0.376 119.910 119.800 -0.443 0.000 2.435 269 Q HA 0.174 4.517 4.340 0.004 0.000 0.207 269 Q C 1.785 177.472 176.000 -0.522 0.000 0.956 269 Q CA 0.769 56.278 55.803 -0.491 0.000 0.917 269 Q CB -0.366 27.968 28.738 -0.673 0.000 0.997 269 Q HN 0.613 nan 8.270 nan 0.000 0.497 270 I N -0.876 119.368 120.570 -0.544 0.000 2.899 270 I HA 0.021 4.194 4.170 0.004 0.000 0.257 270 I C 0.078 175.900 176.117 -0.491 0.000 1.115 270 I CA 0.030 61.011 61.300 -0.533 0.000 1.451 270 I CB 0.544 38.163 38.000 -0.635 0.000 1.251 270 I HN 0.020 nan 8.210 nan 0.000 0.456 271 Y N 2.877 123.007 120.300 -0.285 0.000 2.700 271 Y HA 0.259 4.812 4.550 0.004 0.000 0.333 271 Y C -1.621 174.159 175.900 -0.200 0.000 1.036 271 Y CA -2.352 55.619 58.100 -0.215 0.000 1.287 271 Y CB 0.091 38.430 38.460 -0.202 0.000 1.132 271 Y HN 0.046 nan 8.280 nan 0.000 0.510 272 P HA -0.105 nan 4.420 nan 0.000 0.230 272 P C 1.393 178.660 177.300 -0.055 0.000 1.158 272 P CA 1.114 64.167 63.100 -0.080 0.000 0.769 272 P CB 0.354 32.003 31.700 -0.086 0.000 0.807 273 G N 0.194 108.975 108.800 -0.032 0.000 2.598 273 G HA2 -0.048 3.915 3.960 0.004 0.000 0.215 273 G HA3 -0.048 3.915 3.960 0.004 0.000 0.215 273 G C 0.814 175.680 174.900 -0.055 0.000 1.131 273 G CA -0.196 44.880 45.100 -0.040 0.000 0.785 273 G HN 0.258 nan 8.290 nan 0.000 0.539 274 I N 1.205 121.737 120.570 -0.062 0.000 2.598 274 I HA 0.119 4.292 4.170 0.004 0.000 0.284 274 I C 0.119 176.188 176.117 -0.079 0.000 1.140 274 I CA 0.433 61.682 61.300 -0.084 0.000 1.420 274 I CB 0.779 38.719 38.000 -0.100 0.000 1.387 274 I HN -0.040 nan 8.210 nan 0.000 0.553 275 K N 5.161 125.514 120.400 -0.077 0.000 2.259 275 K HA 0.473 4.795 4.320 0.004 0.000 0.252 275 K C 0.016 176.572 176.600 -0.074 0.000 0.936 275 K CA -0.691 55.554 56.287 -0.070 0.000 0.810 275 K CB 2.861 35.324 32.500 -0.062 0.000 1.143 275 K HN 0.328 nan 8.250 nan 0.000 0.427 276 V N 1.722 121.595 119.914 -0.067 0.000 3.612 276 V HA 0.002 4.125 4.120 0.004 0.000 0.268 276 V C 1.978 178.036 176.094 -0.060 0.000 1.365 276 V CA 0.159 62.419 62.300 -0.067 0.000 1.044 276 V CB -0.016 31.772 31.823 -0.059 0.000 0.820 276 V HN 0.778 nan 8.190 nan 0.000 0.444 277 R N 0.826 121.294 120.500 -0.053 0.000 2.271 277 R HA -0.333 4.010 4.340 0.004 0.000 0.235 277 R C 2.380 178.651 176.300 -0.049 0.000 1.112 277 R CA 2.848 58.920 56.100 -0.046 0.000 0.886 277 R CB -0.270 30.003 30.300 -0.043 0.000 0.934 277 R HN 0.434 nan 8.270 nan 0.000 0.420 278 Q N 0.039 119.804 119.800 -0.057 0.000 2.135 278 Q HA -0.184 4.159 4.340 0.004 0.000 0.204 278 Q C 2.362 178.320 176.000 -0.071 0.000 0.981 278 Q CA 1.658 57.424 55.803 -0.062 0.000 0.856 278 Q CB -0.298 28.398 28.738 -0.070 0.000 0.902 278 Q HN 0.493 nan 8.270 nan 0.000 0.425 279 L N -0.406 120.767 121.223 -0.084 0.000 1.994 279 L HA -0.214 4.129 4.340 0.004 0.000 0.208 279 L C 2.728 179.562 176.870 -0.060 0.000 1.071 279 L CA 0.986 55.770 54.840 -0.093 0.000 0.745 279 L CB -0.653 41.341 42.059 -0.108 0.000 0.892 279 L HN 0.248 nan 8.230 nan 0.000 0.431 280 C N 0.169 119.442 119.300 -0.046 0.000 2.403 280 C HA -0.183 4.280 4.460 0.004 0.000 0.282 280 C C 2.770 177.745 174.990 -0.024 0.000 1.297 280 C CA 1.000 60.001 59.018 -0.028 0.000 1.785 280 C CB -0.833 26.892 27.740 -0.025 0.000 1.963 280 C HN 0.399 nan 8.230 nan 0.000 0.507 281 K N 0.130 120.511 120.400 -0.031 0.000 2.217 281 K HA 0.011 4.334 4.320 0.004 0.000 0.202 281 K C 1.553 178.140 176.600 -0.022 0.000 1.051 281 K CA 0.912 57.184 56.287 -0.025 0.000 0.952 281 K CB -0.177 32.306 32.500 -0.029 0.000 0.736 281 K HN 0.511 nan 8.250 nan 0.000 0.453 282 L N 0.641 121.847 121.223 -0.029 0.000 2.551 282 L HA -0.098 4.244 4.340 0.004 0.000 0.228 282 L C 1.179 178.045 176.870 -0.007 0.000 1.153 282 L CA 0.243 55.070 54.840 -0.022 0.000 0.851 282 L CB -0.092 41.947 42.059 -0.035 0.000 0.959 282 L HN 0.079 nan 8.230 nan 0.000 0.451 283 L N -0.679 120.540 121.223 -0.007 0.000 2.667 283 L HA 0.183 4.525 4.340 0.004 0.000 0.232 283 L C 1.089 177.961 176.870 0.003 0.000 1.138 283 L CA 0.403 55.244 54.840 0.003 0.000 0.921 283 L CB -0.475 41.587 42.059 0.005 0.000 1.180 283 L HN 0.054 nan 8.230 nan 0.000 0.487 284 R N -0.047 120.452 120.500 -0.001 0.000 2.643 284 R HA 0.459 4.802 4.340 0.004 0.000 0.270 284 R C 0.485 176.787 176.300 0.003 0.000 1.061 284 R CA 0.586 56.686 56.100 -0.000 0.000 1.107 284 R CB 0.239 30.537 30.300 -0.003 0.000 0.999 284 R HN 0.261 nan 8.270 nan 0.000 0.460 285 G N 0.675 109.477 108.800 0.004 0.000 2.721 285 G HA2 -0.219 3.744 3.960 0.004 0.000 0.686 285 G HA3 -0.219 3.744 3.960 0.004 0.000 0.686 285 G C -0.211 174.693 174.900 0.007 0.000 1.236 285 G CA -0.464 44.639 45.100 0.005 0.000 0.786 285 G HN 0.595 nan 8.290 nan 0.000 0.616 286 T N 0.451 115.010 114.554 0.007 0.000 3.855 286 T HA 0.482 4.834 4.350 0.004 0.000 0.306 286 T C 0.729 175.435 174.700 0.009 0.000 1.575 286 T CA -0.230 61.876 62.100 0.009 0.000 1.214 286 T CB 0.157 69.029 68.868 0.007 0.000 1.262 286 T HN 0.683 nan 8.240 nan 0.000 0.883 287 K N 1.244 121.651 120.400 0.011 0.000 2.138 287 K HA 0.580 4.903 4.320 0.004 0.000 0.251 287 K C 0.586 177.195 176.600 0.014 0.000 1.015 287 K CA -0.725 55.570 56.287 0.013 0.000 0.917 287 K CB 0.606 33.115 32.500 0.015 0.000 1.021 287 K HN 0.505 nan 8.250 nan 0.000 0.485 288 A N 1.498 124.326 122.820 0.013 0.000 2.425 288 A HA 0.038 4.360 4.320 0.004 0.000 0.249 288 A C 1.142 178.736 177.584 0.017 0.000 1.084 288 A CA -0.365 51.679 52.037 0.013 0.000 0.781 288 A CB 0.129 19.136 19.000 0.010 0.000 1.019 288 A HN 0.676 nan 8.150 nan 0.000 0.490 289 L N 2.336 123.569 121.223 0.015 0.000 2.043 289 L HA -0.169 4.174 4.340 0.004 0.000 0.212 289 L C 2.767 179.649 176.870 0.020 0.000 1.075 289 L CA 2.918 57.769 54.840 0.019 0.000 0.752 289 L CB -0.619 41.449 42.059 0.014 0.000 0.891 289 L HN 0.919 nan 8.230 nan 0.000 0.432 290 T N -3.733 110.829 114.554 0.014 0.000 3.113 290 T HA -0.035 4.318 4.350 0.004 0.000 0.256 290 T C 0.845 175.555 174.700 0.017 0.000 1.131 290 T CA -0.285 61.822 62.100 0.012 0.000 1.074 290 T CB -0.457 68.413 68.868 0.004 0.000 0.944 290 T HN 0.339 nan 8.240 nan 0.000 0.516 291 E N 2.077 122.290 120.200 0.021 0.000 2.406 291 E HA 0.170 4.523 4.350 0.004 0.000 0.258 291 E C -0.531 176.091 176.600 0.036 0.000 1.043 291 E CA -0.362 56.053 56.400 0.024 0.000 0.929 291 E CB 0.474 30.187 29.700 0.022 0.000 0.969 291 E HN 0.135 nan 8.360 nan 0.000 0.462 292 V N 6.308 126.244 119.914 0.036 0.000 2.740 292 V HA 0.032 4.155 4.120 0.004 0.000 0.303 292 V C 0.512 176.643 176.094 0.063 0.000 1.054 292 V CA 0.097 62.430 62.300 0.055 0.000 1.106 292 V CB 0.852 32.702 31.823 0.045 0.000 0.957 292 V HN 0.596 nan 8.190 nan 0.000 0.486 293 I N 5.898 126.522 120.570 0.091 0.000 2.420 293 I HA 0.380 4.553 4.170 0.004 0.000 0.282 293 I C -2.460 173.705 176.117 0.079 0.000 1.019 293 I CA -2.068 59.275 61.300 0.072 0.000 1.130 293 I CB 1.528 39.566 38.000 0.062 0.000 1.262 293 I HN 0.429 nan 8.210 nan 0.000 0.454 294 P HA 0.257 nan 4.420 nan 0.000 0.275 294 P C -0.670 176.638 177.300 0.014 0.000 1.227 294 P CA -0.374 62.755 63.100 0.050 0.000 0.781 294 P CB 0.684 32.405 31.700 0.035 0.000 0.906 295 L N 1.741 122.958 121.223 -0.010 0.000 2.375 295 L HA 0.415 4.757 4.340 0.004 0.000 0.271 295 L C 1.401 178.240 176.870 -0.052 0.000 1.107 295 L CA -0.049 54.752 54.840 -0.066 0.000 0.806 295 L CB -0.247 41.724 42.059 -0.146 0.000 1.146 295 L HN 0.397 nan 8.230 nan 0.000 0.447 296 T N -2.264 112.255 114.554 -0.059 0.000 2.729 296 T HA 0.223 4.575 4.350 0.004 0.000 0.298 296 T C 0.913 175.582 174.700 -0.052 0.000 1.013 296 T CA -0.348 61.725 62.100 -0.046 0.000 0.957 296 T CB 0.784 69.626 68.868 -0.043 0.000 1.130 296 T HN 0.535 nan 8.240 nan 0.000 0.526 297 E N 0.203 120.378 120.200 -0.041 0.000 2.072 297 E HA 0.012 4.364 4.350 0.004 0.000 0.190 297 E C 2.205 178.775 176.600 -0.049 0.000 0.982 297 E CA 1.103 57.478 56.400 -0.041 0.000 0.803 297 E CB -0.383 29.299 29.700 -0.030 0.000 0.755 297 E HN 0.769 nan 8.360 nan 0.000 0.453 298 E N 0.216 120.387 120.200 -0.049 0.000 2.072 298 E HA -0.096 4.257 4.350 0.004 0.000 0.191 298 E C 1.843 178.401 176.600 -0.071 0.000 0.985 298 E CA 1.198 57.566 56.400 -0.053 0.000 0.801 298 E CB -0.356 29.316 29.700 -0.047 0.000 0.750 298 E HN 0.276 nan 8.360 nan 0.000 0.452 299 A N 1.301 124.071 122.820 -0.083 0.000 1.845 299 A HA -0.245 4.077 4.320 0.004 0.000 0.215 299 A C 2.087 179.589 177.584 -0.135 0.000 1.195 299 A CA 1.534 53.502 52.037 -0.116 0.000 0.616 299 A CB -0.554 18.367 19.000 -0.132 0.000 0.832 299 A HN 0.088 nan 8.150 nan 0.000 0.443 300 E N -0.302 119.823 120.200 -0.126 0.000 2.086 300 E HA -0.223 4.130 4.350 0.004 0.000 0.205 300 E C 1.968 178.509 176.600 -0.099 0.000 1.027 300 E CA 1.488 57.816 56.400 -0.120 0.000 0.830 300 E CB -0.436 29.216 29.700 -0.081 0.000 0.751 300 E HN 0.440 nan 8.360 nan 0.000 0.456 301 L N 0.783 121.959 121.223 -0.078 0.000 2.093 301 L HA -0.106 4.237 4.340 0.004 0.000 0.208 301 L C 2.403 179.228 176.870 -0.075 0.000 1.085 301 L CA 1.425 56.226 54.840 -0.065 0.000 0.755 301 L CB -1.350 40.678 42.059 -0.052 0.000 0.904 301 L HN 0.233 nan 8.230 nan 0.000 0.435 302 E N 0.009 120.158 120.200 -0.086 0.000 2.110 302 E HA -0.225 4.127 4.350 0.004 0.000 0.193 302 E C 2.389 178.926 176.600 -0.106 0.000 0.988 302 E CA 0.945 57.290 56.400 -0.091 0.000 0.804 302 E CB -0.024 29.620 29.700 -0.094 0.000 0.745 302 E HN 0.452 nan 8.360 nan 0.000 0.458 303 L N 0.315 121.460 121.223 -0.129 0.000 1.976 303 L HA -0.168 4.174 4.340 0.004 0.000 0.209 303 L C 2.598 179.407 176.870 -0.102 0.000 1.071 303 L CA 1.439 56.194 54.840 -0.142 0.000 0.746 303 L CB -0.543 41.394 42.059 -0.203 0.000 0.890 303 L HN 0.278 nan 8.230 nan 0.000 0.432 304 A N -0.325 122.444 122.820 -0.086 0.000 1.884 304 A HA -0.335 3.988 4.320 0.004 0.000 0.219 304 A C 2.078 179.622 177.584 -0.066 0.000 1.197 304 A CA 2.315 54.315 52.037 -0.061 0.000 0.637 304 A CB -0.868 18.102 19.000 -0.050 0.000 0.827 304 A HN 0.582 nan 8.150 nan 0.000 0.450 305 E N -0.601 119.557 120.200 -0.070 0.000 2.085 305 E HA -0.212 4.141 4.350 0.004 0.000 0.194 305 E C 1.951 178.494 176.600 -0.094 0.000 0.994 305 E CA 1.268 57.624 56.400 -0.072 0.000 0.801 305 E CB -0.199 29.461 29.700 -0.067 0.000 0.743 305 E HN 0.619 nan 8.360 nan 0.000 0.453 306 N N 0.572 119.209 118.700 -0.104 0.000 2.080 306 N HA -0.169 4.574 4.740 0.004 0.000 0.189 306 N C 1.828 177.250 175.510 -0.146 0.000 1.036 306 N CA 0.784 53.756 53.050 -0.131 0.000 0.846 306 N CB -0.441 37.974 38.487 -0.120 0.000 1.015 306 N HN 0.112 nan 8.380 nan 0.000 0.423 307 R N 1.157 121.593 120.500 -0.106 0.000 2.133 307 R HA -0.140 4.202 4.340 0.004 0.000 0.247 307 R C 1.663 177.902 176.300 -0.102 0.000 1.151 307 R CA 1.295 57.343 56.100 -0.087 0.000 0.971 307 R CB 0.095 30.366 30.300 -0.047 0.000 0.866 307 R HN 0.196 nan 8.270 nan 0.000 0.447 308 E N 0.361 120.504 120.200 -0.096 0.000 2.072 308 E HA -0.160 4.192 4.350 0.004 0.000 0.191 308 E C 2.017 178.540 176.600 -0.128 0.000 0.985 308 E CA 1.144 57.492 56.400 -0.087 0.000 0.801 308 E CB -0.129 29.533 29.700 -0.064 0.000 0.750 308 E HN 0.456 nan 8.360 nan 0.000 0.452 309 I N 0.826 121.284 120.570 -0.186 0.000 2.226 309 I HA -0.263 3.910 4.170 0.004 0.000 0.245 309 I C 2.298 178.101 176.117 -0.523 0.000 1.100 309 I CA 0.873 62.005 61.300 -0.282 0.000 1.374 309 I CB -0.253 37.570 38.000 -0.296 0.000 1.057 309 I HN 0.038 nan 8.210 nan 0.000 0.413 310 L N 0.382 121.287 121.223 -0.529 0.000 2.376 310 L HA -0.104 4.238 4.340 0.004 0.000 0.219 310 L C 2.236 178.958 176.870 -0.247 0.000 1.133 310 L CA 0.738 55.232 54.840 -0.575 0.000 0.816 310 L CB -0.566 41.279 42.059 -0.356 0.000 0.933 310 L HN 0.182 nan 8.230 nan 0.000 0.449 311 K N 0.506 120.816 120.400 -0.150 0.000 2.442 311 K HA -0.100 4.222 4.320 0.004 0.000 0.200 311 K C 0.026 176.631 176.600 0.008 0.000 1.045 311 K CA 0.963 57.222 56.287 -0.047 0.000 0.937 311 K CB 0.071 32.553 32.500 -0.029 0.000 0.757 311 K HN 0.423 nan 8.250 nan 0.000 0.474 312 E N -1.084 119.132 120.200 0.027 0.000 2.413 312 E HA 0.248 4.600 4.350 0.004 0.000 0.277 312 E C -2.774 173.972 176.600 0.242 0.000 0.958 312 E CA -2.221 54.253 56.400 0.125 0.000 0.779 312 E CB 2.222 32.008 29.700 0.143 0.000 1.278 312 E HN -0.213 nan 8.360 nan 0.000 0.456 313 P HA -0.051 nan 4.420 nan 0.000 0.268 313 P C -0.716 176.713 177.300 0.215 0.000 1.208 313 P CA -0.209 63.027 63.100 0.227 0.000 0.777 313 P CB 0.454 32.252 31.700 0.164 0.000 0.875 314 V N 3.924 123.836 119.914 -0.003 0.000 2.740 314 V HA -0.016 4.107 4.120 0.004 0.000 0.303 314 V C 0.557 176.696 176.094 0.075 0.000 1.054 314 V CA 0.195 62.391 62.300 -0.173 0.000 1.106 314 V CB -0.405 31.104 31.823 -0.523 0.000 0.957 314 V HN 0.501 nan 8.190 nan 0.000 0.486 315 H N 4.338 123.404 119.070 -0.007 0.000 2.730 315 H HA 0.397 4.956 4.556 0.004 0.000 0.376 315 H C 1.363 176.707 175.328 0.027 0.000 1.299 315 H CA 0.057 56.121 56.048 0.027 0.000 1.447 315 H CB 0.656 30.437 29.762 0.033 0.000 1.493 315 H HN 1.017 nan 8.280 nan 0.000 0.619 316 G N -0.164 108.753 108.800 0.195 0.000 2.498 316 G HA2 -0.365 3.597 3.960 0.004 0.000 0.229 316 G HA3 -0.365 3.597 3.960 0.004 0.000 0.229 316 G C 0.420 175.470 174.900 0.250 0.000 1.156 316 G CA 0.211 45.423 45.100 0.186 0.000 0.680 316 G HN 0.810 nan 8.290 nan 0.000 0.512 317 V N 0.777 120.771 119.914 0.133 0.000 2.509 317 V HA 0.533 4.655 4.120 0.004 0.000 0.297 317 V C 0.096 176.243 176.094 0.088 0.000 1.014 317 V CA -0.002 62.312 62.300 0.023 0.000 1.127 317 V CB -0.769 31.048 31.823 -0.009 0.000 0.925 317 V HN 1.343 nan 8.190 nan 0.000 0.480 318 Y N 2.737 123.084 120.300 0.077 0.000 2.536 318 Y HA 0.652 5.204 4.550 0.005 0.000 0.347 318 Y C -0.574 175.403 175.900 0.128 0.000 1.000 318 Y CA -2.535 55.630 58.100 0.108 0.000 1.051 318 Y CB 1.259 39.759 38.460 0.067 0.000 1.259 318 Y HN 0.657 nan 8.280 nan 0.000 0.468 319 Y N 2.709 123.076 120.300 0.111 0.000 2.436 319 Y HA 0.254 4.807 4.550 0.004 0.000 0.336 319 Y C -0.394 175.555 175.900 0.080 0.000 1.049 319 Y CA -0.307 57.795 58.100 0.003 0.000 1.294 319 Y CB 0.530 39.049 38.460 0.099 0.000 1.179 319 Y HN 0.804 nan 8.280 nan 0.000 0.520 320 D N 8.986 129.060 120.400 -0.543 0.000 2.412 320 D HA 0.257 4.900 4.640 0.004 0.000 0.224 320 D C -2.113 173.663 176.300 -0.873 0.000 1.093 320 D CA -2.752 50.966 54.000 -0.469 0.000 0.850 320 D CB 1.908 42.594 40.800 -0.189 0.000 1.046 320 D HN 0.349 nan 8.370 nan 0.000 0.507 321 P HA -0.124 nan 4.420 nan 0.000 0.219 321 P C 1.040 178.199 177.300 -0.236 0.000 1.146 321 P CA 0.971 63.750 63.100 -0.536 0.000 0.808 321 P CB 0.164 31.738 31.700 -0.210 0.000 0.779 322 S N -2.639 112.946 115.700 -0.192 0.000 2.603 322 S HA 0.083 4.555 4.470 0.004 0.000 0.220 322 S C 0.788 175.326 174.600 -0.103 0.000 0.967 322 S CA 0.185 58.322 58.200 -0.104 0.000 0.920 322 S CB -0.547 62.609 63.200 -0.073 0.000 0.773 322 S HN -0.061 nan 8.310 nan 0.000 0.529 323 K N 1.333 121.644 120.400 -0.149 0.000 2.340 323 K HA 0.393 4.716 4.320 0.004 0.000 0.244 323 K C -1.371 175.160 176.600 -0.115 0.000 0.973 323 K CA -0.705 55.507 56.287 -0.124 0.000 0.828 323 K CB 1.106 33.522 32.500 -0.141 0.000 1.226 323 K HN 0.129 nan 8.250 nan 0.000 0.437 324 D N 1.574 121.906 120.400 -0.113 0.000 2.389 324 D HA 0.061 4.704 4.640 0.004 0.000 0.247 324 D C -0.270 175.913 176.300 -0.195 0.000 1.128 324 D CA -0.219 53.705 54.000 -0.126 0.000 0.884 324 D CB 0.557 41.284 40.800 -0.122 0.000 1.194 324 D HN 0.066 nan 8.370 nan 0.000 0.441 325 L N 3.801 124.896 121.223 -0.213 0.000 2.283 325 L HA 0.298 4.641 4.340 0.004 0.000 0.287 325 L C -0.314 176.314 176.870 -0.404 0.000 1.073 325 L CA -0.053 54.581 54.840 -0.342 0.000 0.822 325 L CB 0.119 41.961 42.059 -0.362 0.000 1.186 325 L HN 0.273 nan 8.230 nan 0.000 0.436 326 I N 3.827 124.056 120.570 -0.569 0.000 2.488 326 I HA 0.636 4.809 4.170 0.004 0.000 0.299 326 I C 0.116 175.823 176.117 -0.682 0.000 0.984 326 I CA -0.637 60.277 61.300 -0.644 0.000 1.250 326 I CB 1.655 39.128 38.000 -0.878 0.000 1.389 326 I HN 0.667 nan 8.210 nan 0.000 0.488 327 A N 5.393 127.891 122.820 -0.536 0.000 2.385 327 A HA 0.536 4.858 4.320 0.004 0.000 0.290 327 A C -0.792 176.619 177.584 -0.288 0.000 1.094 327 A CA -0.588 51.141 52.037 -0.513 0.000 0.729 327 A CB 0.869 19.263 19.000 -1.010 0.000 1.194 327 A HN 0.729 nan 8.150 nan 0.000 0.442 328 E N 1.959 122.121 120.200 -0.063 0.000 2.191 328 E HA 0.626 4.978 4.350 0.004 0.000 0.274 328 E C -0.915 175.726 176.600 0.067 0.000 0.948 328 E CA -0.483 55.943 56.400 0.043 0.000 0.802 328 E CB 2.093 31.879 29.700 0.143 0.000 1.137 328 E HN 0.650 nan 8.360 nan 0.000 0.397 329 I N 1.788 122.415 120.570 0.095 0.000 2.646 329 I HA 0.295 4.468 4.170 0.004 0.000 0.299 329 I C -0.676 175.562 176.117 0.202 0.000 1.036 329 I CA -1.017 60.381 61.300 0.164 0.000 1.074 329 I CB 1.903 39.997 38.000 0.157 0.000 1.258 329 I HN 0.305 nan 8.210 nan 0.000 0.430 330 Q N 3.428 123.382 119.800 0.257 0.000 2.356 330 Q HA 0.391 4.733 4.340 0.004 0.000 0.270 330 Q C -0.877 175.292 176.000 0.280 0.000 1.058 330 Q CA -0.787 55.151 55.803 0.224 0.000 0.802 330 Q CB 2.624 31.446 28.738 0.139 0.000 1.303 330 Q HN 0.346 nan 8.270 nan 0.000 0.444 331 K N 2.014 122.494 120.400 0.134 0.000 2.276 331 K HA 0.138 4.460 4.320 0.004 0.000 0.285 331 K C 0.067 176.523 176.600 -0.240 0.000 1.062 331 K CA -0.068 56.066 56.287 -0.255 0.000 0.918 331 K CB 0.687 33.006 32.500 -0.302 0.000 1.055 331 K HN 0.572 nan 8.250 nan 0.000 0.477 332 Q N 2.173 121.771 119.800 -0.336 0.000 2.178 332 Q HA 0.205 4.547 4.340 0.004 0.000 0.195 332 Q C 0.600 176.459 176.000 -0.235 0.000 0.960 332 Q CA 1.039 56.723 55.803 -0.199 0.000 0.843 332 Q CB 0.595 29.258 28.738 -0.125 0.000 0.927 332 Q HN 0.959 nan 8.270 nan 0.000 0.487 333 G N -0.148 108.445 108.800 -0.345 0.000 2.340 333 G HA2 -0.005 3.958 3.960 0.004 0.000 0.527 333 G HA3 -0.005 3.958 3.960 0.004 0.000 0.527 333 G C -1.153 173.617 174.900 -0.217 0.000 1.381 333 G CA -0.383 44.559 45.100 -0.264 0.000 1.001 333 G HN 0.023 nan 8.290 nan 0.000 0.626 334 Q N -1.867 117.842 119.800 -0.151 0.000 2.480 334 Q HA -0.189 4.154 4.340 0.004 0.000 0.265 334 Q C 1.582 177.526 176.000 -0.094 0.000 1.072 334 Q CA 2.742 58.486 55.803 -0.099 0.000 1.018 334 Q CB -2.004 26.688 28.738 -0.076 0.000 1.433 334 Q HN 2.994 nan 8.270 nan 0.000 0.513 335 G N -0.433 108.285 108.800 -0.136 0.000 2.160 335 G HA2 -0.311 3.652 3.960 0.004 0.000 0.244 335 G HA3 -0.311 3.652 3.960 0.004 0.000 0.244 335 G C -0.154 174.711 174.900 -0.058 0.000 1.022 335 G CA 0.593 45.668 45.100 -0.042 0.000 0.741 335 G HN 0.387 nan 8.290 nan 0.000 0.508 336 Q N -1.413 118.218 119.800 -0.280 0.000 2.353 336 Q HA 0.681 5.023 4.340 0.004 0.000 0.268 336 Q C -0.744 175.058 176.000 -0.331 0.000 1.045 336 Q CA -0.801 54.913 55.803 -0.148 0.000 0.811 336 Q CB 1.542 30.230 28.738 -0.083 0.000 1.305 336 Q HN 0.388 nan 8.270 nan 0.000 0.447 337 W N 0.518 121.899 121.300 0.136 0.000 2.950 337 W HA 0.578 5.241 4.660 0.004 0.000 0.340 337 W C -0.569 176.046 176.519 0.159 0.000 1.139 337 W CA -0.709 56.736 57.345 0.166 0.000 1.188 337 W CB 1.738 31.343 29.460 0.242 0.000 1.426 337 W HN 0.466 nan 8.180 nan 0.000 0.531 338 T N -0.343 114.429 114.554 0.364 0.000 2.848 338 T HA 0.739 5.092 4.350 0.004 0.000 0.285 338 T C -1.194 173.593 174.700 0.144 0.000 0.995 338 T CA -0.705 61.487 62.100 0.154 0.000 0.970 338 T CB 1.101 69.985 68.868 0.028 0.000 0.976 338 T HN 0.449 nan 8.240 nan 0.000 0.441 339 Y N 0.517 120.806 120.300 -0.018 0.000 2.602 339 Y HA 0.869 5.421 4.550 0.004 0.000 0.342 339 Y C -1.138 174.697 175.900 -0.108 0.000 1.029 339 Y CA -1.458 56.600 58.100 -0.070 0.000 1.080 339 Y CB 1.673 40.096 38.460 -0.061 0.000 1.284 339 Y HN 0.584 nan 8.280 nan 0.000 0.485 340 Q N 2.038 121.913 119.800 0.126 0.000 2.284 340 Q HA 0.580 4.923 4.340 0.004 0.000 0.269 340 Q C -1.608 174.497 176.000 0.174 0.000 1.026 340 Q CA -0.510 55.352 55.803 0.098 0.000 0.831 340 Q CB 3.062 31.833 28.738 0.055 0.000 1.322 340 Q HN 0.764 nan 8.270 nan 0.000 0.419 341 I N 3.735 124.389 120.570 0.140 0.000 2.362 341 I HA 0.576 4.749 4.170 0.004 0.000 0.289 341 I C -0.905 175.204 176.117 -0.012 0.000 0.994 341 I CA -0.933 60.340 61.300 -0.045 0.000 1.158 341 I CB 0.452 38.403 38.000 -0.082 0.000 1.315 341 I HN 0.705 nan 8.210 nan 0.000 0.451 342 Y N 3.542 123.727 120.300 -0.191 0.000 2.829 342 Y HA 0.506 5.058 4.550 0.004 0.000 0.322 342 Y C -0.194 175.580 175.900 -0.210 0.000 1.357 342 Y CA -0.827 57.164 58.100 -0.182 0.000 1.081 342 Y CB 1.165 39.551 38.460 -0.124 0.000 1.339 342 Y HN 0.406 nan 8.280 nan 0.000 0.469 343 Q N -0.380 119.366 119.800 -0.091 0.000 2.384 343 Q HA 0.228 4.571 4.340 0.004 0.000 0.264 343 Q C -0.706 175.312 176.000 0.029 0.000 0.825 343 Q CA 0.035 55.742 55.803 -0.161 0.000 0.984 343 Q CB 1.817 30.450 28.738 -0.174 0.000 1.183 343 Q HN 0.714 nan 8.270 nan 0.000 0.537 344 E N 1.620 121.905 120.200 0.142 0.000 2.234 344 E HA 0.311 4.664 4.350 0.004 0.000 0.266 344 E C -2.701 173.889 176.600 -0.017 0.000 0.877 344 E CA -2.585 53.851 56.400 0.060 0.000 0.758 344 E CB 1.996 31.672 29.700 -0.040 0.000 1.170 344 E HN -0.207 nan 8.360 nan 0.000 0.415 345 P HA -0.121 nan 4.420 nan 0.000 0.263 345 P C -0.499 176.391 177.300 -0.682 0.000 1.162 345 P CA 1.047 63.665 63.100 -0.803 0.000 0.758 345 P CB -0.036 31.119 31.700 -0.910 0.000 0.773 346 F N -0.343 119.406 119.950 -0.335 0.000 2.691 346 F HA -0.305 4.224 4.527 0.004 0.000 0.487 346 F C 0.857 176.535 175.800 -0.204 0.000 0.547 346 F CA 0.747 58.600 58.000 -0.245 0.000 0.988 346 F CB -1.297 37.564 39.000 -0.231 0.000 1.675 346 F HN 0.346 nan 8.300 nan 0.000 0.269 347 K N 2.148 122.517 120.400 -0.050 0.000 2.363 347 K HA 0.232 4.555 4.320 0.004 0.000 0.240 347 K C -0.401 176.210 176.600 0.018 0.000 1.169 347 K CA -0.342 55.925 56.287 -0.033 0.000 1.131 347 K CB 0.031 32.496 32.500 -0.058 0.000 1.771 347 K HN 0.096 nan 8.250 nan 0.000 0.380 348 N N 1.655 120.377 118.700 0.037 0.000 2.520 348 N HA 0.079 4.822 4.740 0.004 0.000 0.273 348 N C 0.913 176.476 175.510 0.089 0.000 1.155 348 N CA -0.062 53.051 53.050 0.106 0.000 0.967 348 N CB 0.861 39.414 38.487 0.110 0.000 1.092 348 N HN 0.300 nan 8.380 nan 0.000 0.457 349 L N 0.859 122.135 121.223 0.089 0.000 2.477 349 L HA 0.222 4.565 4.340 0.004 0.000 0.220 349 L C 0.577 177.580 176.870 0.221 0.000 1.106 349 L CA 0.384 55.295 54.840 0.118 0.000 0.851 349 L CB 0.032 42.082 42.059 -0.016 0.000 0.994 349 L HN 0.562 nan 8.230 nan 0.000 0.462 350 K N -0.290 120.219 120.400 0.182 0.000 2.653 350 K HA 0.290 4.613 4.320 0.004 0.000 0.274 350 K C -1.241 175.427 176.600 0.113 0.000 0.974 350 K CA -0.454 55.947 56.287 0.189 0.000 0.868 350 K CB 1.496 34.176 32.500 0.300 0.000 1.408 350 K HN -0.080 nan 8.250 nan 0.000 0.397 351 T N -0.429 114.135 114.554 0.016 0.000 2.896 351 T HA 0.916 5.269 4.350 0.004 0.000 0.297 351 T C -0.061 174.391 174.700 -0.413 0.000 1.108 351 T CA -0.313 61.686 62.100 -0.169 0.000 1.004 351 T CB 1.933 70.771 68.868 -0.050 0.000 1.159 351 T HN 0.816 nan 8.240 nan 0.000 0.499 352 G N 0.106 108.341 108.800 -0.942 0.000 2.731 352 G HA2 0.668 4.630 3.960 0.004 0.000 0.309 352 G HA3 0.668 4.630 3.960 0.004 0.000 0.309 352 G C -1.998 172.526 174.900 -0.626 0.000 1.273 352 G CA -0.958 43.589 45.100 -0.923 0.000 0.798 352 G HN 0.786 nan 8.290 nan 0.000 0.509 353 K N -1.398 118.881 120.400 -0.202 0.000 2.527 353 K HA 0.677 5.000 4.320 0.004 0.000 0.260 353 K C -2.378 174.420 176.600 0.330 0.000 0.937 353 K CA -0.790 55.545 56.287 0.080 0.000 0.826 353 K CB 2.112 34.645 32.500 0.056 0.000 1.359 353 K HN 0.602 nan 8.250 nan 0.000 0.434 354 Y N 1.338 121.798 120.300 0.267 0.000 2.396 354 Y HA 0.724 5.276 4.550 0.004 0.000 0.332 354 Y C -1.754 174.334 175.900 0.314 0.000 1.034 354 Y CA -0.562 57.697 58.100 0.264 0.000 1.057 354 Y CB 1.990 40.590 38.460 0.234 0.000 1.220 354 Y HN 0.640 nan 8.280 nan 0.000 0.440 355 A N 7.145 129.655 122.820 -0.517 0.000 2.398 355 A HA 0.681 5.003 4.320 0.004 0.000 0.301 355 A C -0.618 176.654 177.584 -0.520 0.000 1.041 355 A CA -0.842 51.011 52.037 -0.308 0.000 0.711 355 A CB 1.031 19.957 19.000 -0.124 0.000 1.240 355 A HN 1.033 nan 8.150 nan 0.000 0.420 363 N N -1.100 117.580 118.700 -0.034 0.000 2.610 363 N HA 0.520 5.263 4.740 0.004 0.000 0.264 363 N C -0.185 175.347 175.510 0.035 0.000 1.348 363 N CA -0.754 52.288 53.050 -0.014 0.000 0.819 363 N CB 0.801 39.247 38.487 -0.068 0.000 1.521 363 N HN 0.457 nan 8.380 nan 0.000 0.497 364 D N 0.131 120.608 120.400 0.128 0.000 2.269 364 D HA -0.209 4.434 4.640 0.004 0.000 0.191 364 D C 1.701 178.115 176.300 0.190 0.000 1.007 364 D CA 1.946 56.129 54.000 0.305 0.000 0.855 364 D CB -0.536 40.448 40.800 0.306 0.000 0.979 364 D HN 0.349 nan 8.370 nan 0.000 0.452 365 V N 0.797 120.771 119.914 0.100 0.000 2.222 365 V HA -0.362 3.760 4.120 0.004 0.000 0.252 365 V C 2.434 178.452 176.094 -0.126 0.000 1.060 365 V CA 2.483 64.830 62.300 0.079 0.000 1.027 365 V CB -0.648 31.246 31.823 0.118 0.000 0.644 365 V HN 0.271 nan 8.190 nan 0.000 0.448 366 K N -0.405 119.686 120.400 -0.516 0.000 2.015 366 K HA -0.331 3.992 4.320 0.004 0.000 0.220 366 K C 2.255 178.651 176.600 -0.340 0.000 1.055 366 K CA 2.543 58.242 56.287 -0.979 0.000 0.951 366 K CB -0.371 31.438 32.500 -1.152 0.000 0.725 366 K HN 0.576 nan 8.250 nan 0.000 0.449 367 Q N 0.376 120.091 119.800 -0.141 0.000 2.062 367 Q HA -0.225 4.118 4.340 0.004 0.000 0.209 367 Q C 2.312 178.147 176.000 -0.276 0.000 0.996 367 Q CA 2.082 57.895 55.803 0.016 0.000 0.859 367 Q CB -0.295 28.635 28.738 0.321 0.000 0.920 367 Q HN 0.434 nan 8.270 nan 0.000 0.415 368 L N 0.642 121.631 121.223 -0.389 0.000 2.012 368 L HA -0.240 4.103 4.340 0.004 0.000 0.210 368 L C 2.744 179.517 176.870 -0.162 0.000 1.073 368 L CA 2.028 56.560 54.840 -0.513 0.000 0.748 368 L CB -0.822 41.081 42.059 -0.261 0.000 0.891 368 L HN 0.531 nan 8.230 nan 0.000 0.431 369 T N -3.103 111.511 114.554 0.099 0.000 2.652 369 T HA -0.269 4.084 4.350 0.004 0.000 0.267 369 T C 1.529 176.265 174.700 0.060 0.000 1.039 369 T CA 1.575 63.861 62.100 0.311 0.000 1.153 369 T CB -0.672 68.419 68.868 0.373 0.000 0.863 369 T HN 0.450 nan 8.240 nan 0.000 0.428 370 E N 1.813 121.953 120.200 -0.100 0.000 2.171 370 E HA -0.096 4.256 4.350 0.004 0.000 0.197 370 E C 2.587 178.836 176.600 -0.584 0.000 0.997 370 E CA 1.046 57.301 56.400 -0.243 0.000 0.810 370 E CB -0.438 29.189 29.700 -0.123 0.000 0.738 370 E HN 0.744 nan 8.360 nan 0.000 0.467 371 A N 1.064 123.430 122.820 -0.758 0.000 1.855 371 A HA -0.124 4.198 4.320 0.004 0.000 0.215 371 A C 2.555 179.904 177.584 -0.393 0.000 1.191 371 A CA 1.159 52.668 52.037 -0.879 0.000 0.613 371 A CB -0.775 17.763 19.000 -0.770 0.000 0.829 371 A HN 0.105 nan 8.150 nan 0.000 0.442 372 V N 0.363 120.196 119.914 -0.135 0.000 2.219 372 V HA -0.408 3.714 4.120 0.004 0.000 0.248 372 V C 2.709 178.886 176.094 0.138 0.000 1.053 372 V CA 2.529 64.889 62.300 0.100 0.000 1.009 372 V CB -1.259 30.534 31.823 -0.050 0.000 0.636 372 V HN 0.665 nan 8.190 nan 0.000 0.445 373 Q N -0.169 119.650 119.800 0.032 0.000 2.045 373 Q HA -0.308 4.035 4.340 0.004 0.000 0.206 373 Q C 2.440 178.381 176.000 -0.099 0.000 0.991 373 Q CA 2.193 58.015 55.803 0.031 0.000 0.851 373 Q CB -0.416 28.174 28.738 -0.247 0.000 0.911 373 Q HN 0.604 nan 8.270 nan 0.000 0.418 374 K N 1.031 121.208 120.400 -0.372 0.000 2.020 374 K HA -0.211 4.111 4.320 0.004 0.000 0.212 374 K C 2.023 178.405 176.600 -0.364 0.000 1.050 374 K CA 1.612 57.630 56.287 -0.449 0.000 0.929 374 K CB -0.244 31.974 32.500 -0.470 0.000 0.714 374 K HN 0.189 nan 8.250 nan 0.000 0.443 375 I N 1.009 121.371 120.570 -0.346 0.000 2.208 375 I HA -0.276 3.896 4.170 0.004 0.000 0.245 375 I C 2.261 178.249 176.117 -0.215 0.000 1.097 375 I CA 1.664 62.724 61.300 -0.401 0.000 1.363 375 I CB -0.539 37.180 38.000 -0.468 0.000 1.051 375 I HN 0.288 nan 8.210 nan 0.000 0.413 376 T N -0.203 114.356 114.554 0.009 0.000 2.708 376 T HA -0.188 4.164 4.350 0.004 0.000 0.266 376 T C 1.927 176.443 174.700 -0.306 0.000 1.037 376 T CA 2.057 64.088 62.100 -0.115 0.000 1.146 376 T CB -0.561 68.200 68.868 -0.177 0.000 0.865 376 T HN 0.342 nan 8.240 nan 0.000 0.435 377 T N 2.265 116.715 114.554 -0.174 0.000 2.635 377 T HA -0.168 4.185 4.350 0.004 0.000 0.267 377 T C 1.967 176.588 174.700 -0.132 0.000 1.040 377 T CA 1.537 63.607 62.100 -0.050 0.000 1.156 377 T CB -0.422 68.481 68.868 0.059 0.000 0.863 377 T HN 0.546 nan 8.240 nan 0.000 0.430 378 E N 0.853 120.893 120.200 -0.268 0.000 2.070 378 E HA -0.141 4.212 4.350 0.004 0.000 0.197 378 E C 2.615 179.086 176.600 -0.215 0.000 1.004 378 E CA 1.483 57.655 56.400 -0.380 0.000 0.805 378 E CB -0.297 29.001 29.700 -0.670 0.000 0.744 378 E HN 0.365 nan 8.360 nan 0.000 0.451 379 S N 0.837 116.466 115.700 -0.119 0.000 2.370 379 S HA -0.159 4.314 4.470 0.004 0.000 0.226 379 S C 2.055 176.614 174.600 -0.069 0.000 1.033 379 S CA 0.905 59.176 58.200 0.118 0.000 1.011 379 S CB -0.211 62.997 63.200 0.013 0.000 0.852 379 S HN 0.194 nan 8.310 nan 0.000 0.457 380 I N 0.891 121.286 120.570 -0.292 0.000 2.090 380 I HA -0.161 4.012 4.170 0.004 0.000 0.236 380 I C 2.240 178.145 176.117 -0.353 0.000 1.064 380 I CA 0.961 62.001 61.300 -0.433 0.000 1.324 380 I CB -0.610 36.989 38.000 -0.668 0.000 1.044 380 I HN 0.127 nan 8.210 nan 0.000 0.399 381 V N 1.409 121.146 119.914 -0.295 0.000 2.278 381 V HA -0.327 3.795 4.120 0.004 0.000 0.251 381 V C 2.232 178.207 176.094 -0.198 0.000 1.062 381 V CA 2.233 64.417 62.300 -0.193 0.000 1.038 381 V CB -0.554 31.309 31.823 0.067 0.000 0.646 381 V HN 0.336 nan 8.190 nan 0.000 0.447 382 I N -1.784 118.566 120.570 -0.367 0.000 2.206 382 I HA -0.157 4.016 4.170 0.004 0.000 0.239 382 I C 1.757 177.361 176.117 -0.855 0.000 1.078 382 I CA 1.512 62.377 61.300 -0.725 0.000 1.367 382 I CB -0.290 36.813 38.000 -1.494 0.000 1.078 382 I HN 0.358 nan 8.210 nan 0.000 0.413 383 W N 1.103 122.096 121.300 -0.512 0.000 2.926 383 W HA 0.411 5.074 4.660 0.004 0.000 0.419 383 W C 1.154 177.244 176.519 -0.714 0.000 0.993 383 W CA 0.053 56.971 57.345 -0.712 0.000 2.025 383 W CB -0.457 28.469 29.460 -0.889 0.000 1.152 383 W HN 0.336 nan 8.180 nan 0.000 0.659 384 G N 2.442 110.822 108.800 -0.701 0.000 2.402 384 G HA2 -0.342 3.621 3.960 0.004 0.000 0.300 384 G HA3 -0.342 3.621 3.960 0.004 0.000 0.300 384 G C 0.217 175.183 174.900 0.109 0.000 0.987 384 G CA 1.271 46.201 45.100 -0.284 0.000 0.881 384 G HN 0.320 nan 8.290 nan 0.000 0.512 385 K N -0.825 119.565 120.400 -0.016 0.000 2.495 385 K HA 0.655 4.978 4.320 0.004 0.000 0.268 385 K C 0.012 176.531 176.600 -0.134 0.000 1.008 385 K CA -0.142 56.187 56.287 0.070 0.000 0.882 385 K CB 1.375 33.929 32.500 0.089 0.000 1.443 385 K HN 0.242 nan 8.250 nan 0.000 0.447 386 T N 0.050 114.553 114.554 -0.084 0.000 2.895 386 T HA 0.600 4.953 4.350 0.004 0.000 0.283 386 T C -2.624 172.029 174.700 -0.079 0.000 1.014 386 T CA -1.824 60.188 62.100 -0.148 0.000 1.037 386 T CB 1.450 70.243 68.868 -0.125 0.000 1.006 386 T HN 0.280 nan 8.240 nan 0.000 0.468 387 P HA 0.399 nan 4.420 nan 0.000 0.282 387 P C -0.860 176.438 177.300 -0.003 0.000 1.259 387 P CA -0.937 62.066 63.100 -0.162 0.000 0.826 387 P CB 0.600 32.056 31.700 -0.406 0.000 1.064 388 K N 2.681 123.021 120.400 -0.098 0.000 2.257 388 K HA 0.289 4.612 4.320 0.004 0.000 0.270 388 K C -0.737 175.863 176.600 0.001 0.000 1.098 388 K CA -0.561 55.718 56.287 -0.013 0.000 0.943 388 K CB -0.885 31.562 32.500 -0.090 0.000 1.316 388 K HN 0.267 nan 8.250 nan 0.000 0.447 389 F N 1.993 121.868 119.950 -0.124 0.000 2.440 389 F HA 0.219 4.748 4.527 0.004 0.000 0.323 389 F C 1.066 176.764 175.800 -0.169 0.000 1.192 389 F CA 0.215 58.133 58.000 -0.138 0.000 1.252 389 F CB 0.521 39.447 39.000 -0.124 0.000 1.214 389 F HN 0.156 nan 8.300 nan 0.000 0.578 390 K N 2.621 123.048 120.400 0.046 0.000 2.604 390 K HA 0.451 4.773 4.320 0.004 0.000 0.247 390 K C -1.507 175.059 176.600 -0.056 0.000 0.956 390 K CA -0.404 55.856 56.287 -0.045 0.000 0.896 390 K CB 1.475 33.972 32.500 -0.004 0.000 1.131 390 K HN 0.411 nan 8.250 nan 0.000 0.440 391 L N 4.357 125.464 121.223 -0.192 0.000 2.295 391 L HA 0.408 4.750 4.340 0.004 0.000 0.285 391 L C -1.838 175.010 176.870 -0.037 0.000 1.035 391 L CA -2.067 52.655 54.840 -0.197 0.000 0.806 391 L CB 1.263 42.995 42.059 -0.545 0.000 1.214 391 L HN 0.353 nan 8.230 nan 0.000 0.426 392 P HA 0.219 nan 4.420 nan 0.000 0.220 392 P C -0.544 176.835 177.300 0.131 0.000 1.806 392 P CA 0.434 63.602 63.100 0.113 0.000 0.976 392 P CB 0.533 32.338 31.700 0.175 0.000 1.952 393 I N -0.846 119.798 120.570 0.123 0.000 3.181 393 I HA 0.257 4.430 4.170 0.004 0.000 0.311 393 I C -1.307 174.856 176.117 0.076 0.000 1.287 393 I CA -1.150 60.229 61.300 0.131 0.000 0.958 393 I CB 2.884 40.980 38.000 0.160 0.000 1.294 393 I HN -0.188 nan 8.210 nan 0.000 0.467 394 Q N 3.161 122.969 119.800 0.012 0.000 2.331 394 Q HA 0.176 4.518 4.340 0.004 0.000 0.257 394 Q C 0.359 176.157 176.000 -0.337 0.000 0.957 394 Q CA -0.249 55.480 55.803 -0.123 0.000 0.923 394 Q CB 2.087 30.812 28.738 -0.021 0.000 1.212 394 Q HN 0.507 nan 8.270 nan 0.000 0.443 395 K N 2.862 122.764 120.400 -0.831 0.000 2.031 395 K HA -0.350 3.972 4.320 0.004 0.000 0.228 395 K C 1.105 177.463 176.600 -0.403 0.000 1.050 395 K CA 2.660 58.290 56.287 -1.094 0.000 0.980 395 K CB 0.136 32.151 32.500 -0.807 0.000 0.738 395 K HN 0.528 nan 8.250 nan 0.000 0.451 396 E N -0.468 119.647 120.200 -0.142 0.000 2.108 396 E HA -0.234 4.118 4.350 0.004 0.000 0.203 396 E C 2.043 178.677 176.600 0.057 0.000 1.022 396 E CA 2.370 58.818 56.400 0.080 0.000 0.823 396 E CB -0.616 29.163 29.700 0.133 0.000 0.744 396 E HN 0.515 nan 8.360 nan 0.000 0.456 397 T N 0.026 114.617 114.554 0.063 0.000 2.737 397 T HA -0.159 4.194 4.350 0.004 0.000 0.265 397 T C 1.350 176.170 174.700 0.199 0.000 1.038 397 T CA 1.107 63.316 62.100 0.182 0.000 1.144 397 T CB -0.457 68.553 68.868 0.236 0.000 0.866 397 T HN 0.397 nan 8.240 nan 0.000 0.434 398 W N 2.375 123.623 121.300 -0.088 0.000 2.354 398 W HA -0.141 4.521 4.660 0.004 0.000 0.315 398 W C 1.781 178.228 176.519 -0.119 0.000 1.206 398 W CA 1.207 58.490 57.345 -0.103 0.000 1.290 398 W CB -0.117 29.201 29.460 -0.235 0.000 1.152 398 W HN 0.209 nan 8.180 nan 0.000 0.489 399 E N -0.117 119.920 120.200 -0.272 0.000 2.209 399 E HA -0.166 4.187 4.350 0.004 0.000 0.196 399 E C 1.976 178.284 176.600 -0.486 0.000 0.993 399 E CA 1.921 57.922 56.400 -0.665 0.000 0.819 399 E CB -0.787 27.927 29.700 -1.643 0.000 0.745 399 E HN 0.278 nan 8.360 nan 0.000 0.477 400 T N -0.791 113.603 114.554 -0.267 0.000 2.896 400 T HA -0.090 4.263 4.350 0.004 0.000 0.263 400 T C 1.250 175.564 174.700 -0.642 0.000 1.050 400 T CA 1.091 62.962 62.100 -0.381 0.000 1.140 400 T CB -0.140 68.417 68.868 -0.518 0.000 0.877 400 T HN 0.333 nan 8.240 nan 0.000 0.457 401 W N -0.030 121.194 121.300 -0.127 0.000 2.904 401 W HA 0.266 4.928 4.660 0.003 0.000 0.265 401 W C 2.034 178.358 176.519 -0.324 0.000 1.138 401 W CA -1.120 56.122 57.345 -0.171 0.000 1.455 401 W CB -0.351 29.116 29.460 0.012 0.000 0.924 401 W HN 0.233 nan 8.180 nan 0.000 0.619 402 W N 2.353 123.321 121.300 -0.553 0.000 2.274 402 W HA -0.325 4.337 4.660 0.004 0.000 0.314 402 W C 1.513 177.834 176.519 -0.329 0.000 1.254 402 W CA 2.767 59.631 57.345 -0.802 0.000 1.265 402 W CB -1.992 26.375 29.460 -1.822 0.000 1.141 402 W HN -0.013 nan 8.180 nan 0.000 0.505 403 T N -1.183 112.437 114.554 -1.557 0.000 2.962 403 T HA -0.172 4.181 4.350 0.004 0.000 0.270 403 T C 1.481 175.878 174.700 -0.505 0.000 1.088 403 T CA 1.490 62.797 62.100 -1.321 0.000 1.127 403 T CB -0.461 67.666 68.868 -1.234 0.000 0.883 403 T HN 0.067 nan 8.240 nan 0.000 0.493 404 E N 0.667 120.631 120.200 -0.393 0.000 2.268 404 E HA -0.018 4.335 4.350 0.004 0.000 0.195 404 E C 0.762 177.046 176.600 -0.528 0.000 0.995 404 E CA 0.958 57.111 56.400 -0.412 0.000 0.836 404 E CB -0.094 29.320 29.700 -0.476 0.000 0.763 404 E HN 0.843 nan 8.360 nan 0.000 0.491 405 Y N -2.695 117.610 120.300 0.007 0.000 2.448 405 Y HA 0.137 4.690 4.550 0.004 0.000 0.257 405 Y C 0.876 176.828 175.900 0.086 0.000 1.089 405 Y CA -0.877 57.249 58.100 0.043 0.000 1.245 405 Y CB 0.179 38.677 38.460 0.064 0.000 1.282 405 Y HN -0.012 nan 8.280 nan 0.000 0.529 406 W N 3.963 125.260 121.300 -0.005 0.000 2.223 406 W HA 0.031 4.693 4.660 0.004 0.000 0.334 406 W C 0.205 176.668 176.519 -0.094 0.000 1.334 406 W CA 1.093 58.438 57.345 -0.000 0.000 1.246 406 W CB 0.866 30.265 29.460 -0.103 0.000 1.184 406 W HN 0.309 nan 8.180 nan 0.000 0.563 407 Q N 3.180 122.679 119.800 -0.503 0.000 2.143 407 Q HA 0.145 4.488 4.340 0.004 0.000 0.242 407 Q C 0.739 176.264 176.000 -0.792 0.000 0.790 407 Q CA -0.190 55.263 55.803 -0.583 0.000 0.954 407 Q CB 1.068 29.339 28.738 -0.779 0.000 1.155 407 Q HN 0.463 nan 8.270 nan 0.000 0.474 408 A N 1.195 123.352 122.820 -1.105 0.000 2.387 408 A HA 0.125 4.447 4.320 0.004 0.000 0.251 408 A C 1.222 178.482 177.584 -0.539 0.000 1.113 408 A CA 0.906 52.299 52.037 -1.073 0.000 0.794 408 A CB 0.145 18.055 19.000 -1.816 0.000 1.069 408 A HN 0.283 nan 8.150 nan 0.000 0.506 409 T N -2.881 111.293 114.554 -0.634 0.000 3.023 409 T HA 0.227 4.579 4.350 0.004 0.000 0.253 409 T C 0.300 175.051 174.700 0.085 0.000 1.038 409 T CA 0.019 62.026 62.100 -0.155 0.000 0.962 409 T CB -0.205 68.622 68.868 -0.068 0.000 1.018 409 T HN 0.717 nan 8.240 nan 0.000 0.521 410 W N 0.479 122.044 121.300 0.441 0.000 2.736 410 W HA 0.777 5.439 4.660 0.004 0.000 0.355 410 W C -1.296 175.552 176.519 0.548 0.000 1.102 410 W CA -1.891 55.712 57.345 0.430 0.000 1.164 410 W CB 0.789 30.493 29.460 0.408 0.000 1.422 410 W HN -0.123 nan 8.180 nan 0.000 0.572 411 I N 3.251 124.237 120.570 0.695 0.000 2.468 411 I HA 0.193 4.366 4.170 0.004 0.000 0.284 411 I C -2.019 174.138 176.117 0.066 0.000 1.038 411 I CA -2.155 59.321 61.300 0.292 0.000 1.083 411 I CB 2.108 40.035 38.000 -0.121 0.000 1.223 411 I HN -0.042 nan 8.210 nan 0.000 0.443 412 P HA 0.200 nan 4.420 nan 0.000 0.274 412 P C -0.587 176.455 177.300 -0.430 0.000 1.256 412 P CA -0.315 62.753 63.100 -0.053 0.000 0.795 412 P CB 1.000 32.767 31.700 0.111 0.000 1.038 413 E N -0.065 119.975 120.200 -0.266 0.000 2.343 413 E HA 0.334 4.686 4.350 0.004 0.000 0.269 413 E C -0.842 175.620 176.600 -0.229 0.000 1.047 413 E CA -0.120 56.047 56.400 -0.388 0.000 0.874 413 E CB 0.494 30.082 29.700 -0.186 0.000 1.033 413 E HN 0.416 nan 8.360 nan 0.000 0.409 414 W N 1.046 122.173 121.300 -0.288 0.000 3.074 414 W HA 0.445 5.108 4.660 0.006 0.000 0.332 414 W C -1.198 174.961 176.519 -0.599 0.000 1.253 414 W CA -1.079 56.001 57.345 -0.442 0.000 1.180 414 W CB 0.060 29.114 29.460 -0.675 0.000 1.445 414 W HN 0.502 nan 8.180 nan 0.000 0.573 415 E N 0.370 120.337 120.200 -0.389 0.000 2.429 415 E HA 0.780 5.133 4.350 0.004 0.000 0.276 415 E C -1.854 174.277 176.600 -0.782 0.000 0.953 415 E CA -1.055 55.025 56.400 -0.532 0.000 0.787 415 E CB 2.441 32.038 29.700 -0.173 0.000 1.307 415 E HN 0.266 nan 8.360 nan 0.000 0.458 416 F N 0.702 120.604 119.950 -0.080 0.000 2.469 416 F HA 0.573 5.103 4.527 0.005 0.000 0.332 416 F C 0.182 175.957 175.800 -0.042 0.000 1.103 416 F CA -0.774 57.160 58.000 -0.110 0.000 0.979 416 F CB 1.955 40.881 39.000 -0.123 0.000 1.137 416 F HN 0.487 nan 8.300 nan 0.000 0.463 417 V N -0.639 119.345 119.914 0.117 0.000 3.119 417 V HA 0.648 4.771 4.120 0.004 0.000 0.311 417 V C -1.157 174.987 176.094 0.084 0.000 1.259 417 V CA -1.059 61.293 62.300 0.087 0.000 1.067 417 V CB 2.391 34.248 31.823 0.056 0.000 1.123 417 V HN 0.673 nan 8.190 nan 0.000 0.463 418 N N 0.859 119.600 118.700 0.068 0.000 2.776 418 N HA 0.319 5.062 4.740 0.004 0.000 0.245 418 N C -0.400 175.138 175.510 0.047 0.000 1.121 418 N CA -0.251 52.833 53.050 0.057 0.000 0.852 418 N CB 1.281 39.797 38.487 0.047 0.000 1.142 418 N HN 0.829 nan 8.380 nan 0.000 0.514 419 T N 2.702 117.288 114.554 0.052 0.000 2.891 419 T HA 0.059 4.412 4.350 0.004 0.000 0.296 419 T C -2.085 172.619 174.700 0.007 0.000 1.025 419 T CA 0.088 62.214 62.100 0.044 0.000 1.149 419 T CB 0.157 69.060 68.868 0.057 0.000 1.007 419 T HN 0.181 nan 8.240 nan 0.000 0.528 420 P HA 0.264 nan 4.420 nan 0.000 0.281 420 P C -1.930 175.286 177.300 -0.140 0.000 1.252 420 P CA -1.601 61.458 63.100 -0.067 0.000 0.778 420 P CB 0.768 32.432 31.700 -0.061 0.000 0.895 421 P HA -0.143 nan 4.420 nan 0.000 0.218 421 P C 1.145 178.229 177.300 -0.360 0.000 1.146 421 P CA 1.211 64.190 63.100 -0.201 0.000 0.813 421 P CB 0.001 31.605 31.700 -0.159 0.000 0.778 422 L N -1.554 119.354 121.223 -0.525 0.000 2.044 422 L HA -0.109 4.234 4.340 0.004 0.000 0.205 422 L C 2.442 178.522 176.870 -1.316 0.000 1.075 422 L CA 1.086 55.283 54.840 -1.073 0.000 0.747 422 L CB -1.195 40.102 42.059 -1.270 0.000 0.903 422 L HN -0.117 nan 8.230 nan 0.000 0.435 423 V N 0.507 119.982 119.914 -0.733 0.000 2.287 423 V HA -0.339 3.784 4.120 0.004 0.000 0.248 423 V C 2.762 178.762 176.094 -0.156 0.000 1.053 423 V CA 2.140 64.244 62.300 -0.326 0.000 1.027 423 V CB -0.402 31.447 31.823 0.043 0.000 0.646 423 V HN 0.473 nan 8.190 nan 0.000 0.447 424 K N -0.365 119.964 120.400 -0.118 0.000 2.074 424 K HA -0.240 4.083 4.320 0.004 0.000 0.209 424 K C 2.233 178.782 176.600 -0.085 0.000 1.048 424 K CA 2.436 58.710 56.287 -0.022 0.000 0.926 424 K CB -0.470 31.990 32.500 -0.066 0.000 0.713 424 K HN 0.578 nan 8.250 nan 0.000 0.444 425 L N 0.142 121.196 121.223 -0.280 0.000 2.046 425 L HA -0.143 4.200 4.340 0.004 0.000 0.208 425 L C 1.680 178.441 176.870 -0.180 0.000 1.077 425 L CA 1.099 55.772 54.840 -0.279 0.000 0.747 425 L CB -0.306 41.474 42.059 -0.464 0.000 0.896 425 L HN 0.310 nan 8.230 nan 0.000 0.432 426 W N -0.429 120.596 121.300 -0.458 0.000 3.096 426 W HA 0.044 4.707 4.660 0.006 0.000 0.241 426 W C -0.043 176.029 176.519 -0.746 0.000 1.316 426 W CA -0.323 56.545 57.345 -0.795 0.000 1.520 426 W CB -1.149 27.289 29.460 -1.703 0.000 1.128 426 W HN 0.115 nan 8.180 nan 0.000 0.707 427 Y N -0.252 120.078 120.300 0.050 0.000 2.602 427 Y HA 0.408 4.960 4.550 0.004 0.000 0.342 427 Y C 0.851 176.790 175.900 0.064 0.000 1.029 427 Y CA -1.703 56.454 58.100 0.095 0.000 1.080 427 Y CB 0.529 39.046 38.460 0.095 0.000 1.284 427 Y HN -0.115 nan 8.280 nan 0.000 0.485 428 Q N 0.000 119.962 119.800 0.271 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.892 55.803 0.148 0.000 1.022 428 Q CB 0.000 28.800 28.738 0.104 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481