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 2uy1_1_B DATA FIRST_RESID 12 DATA SEQUENCE SSPSAIMEHA RRLYMSKDYR SLESLFGRCL WKSYNLDLWM LYIEYVRKXX DATA SEQUENCE XXXXXXFEVY EFTLGQFENY WDSYGLFKEY XXXXXXXXXX XXXXXXXRNG DATA SEQUENCE YMRALQTPMG SLSELWKDFX XXXXXXXXXX XXXXXXXTLP LFQSSFQRYQ DATA SEQUENCE QIQPLIRGWS VKNAARLIDL EMENXXXXXX RPHESRMHFI HNYILDSFFY DATA SEQUENCE AEEVYFFYSE YLIGIGQKEK AKKVVERGIE MSDGMFLSLY YGLVMDEEAV DATA SEQUENCE YGDLKRKYSX XXXXXXXKVF SKELDLLRIN HLNYVLKKRG LELFRKLFIE DATA SEQUENCE LGNEGVGPHV FIYCAFIEYY ATGSRATPYN IFSSGLLKHP DSTLLKEEFF DATA SEQUENCE LFLLRIGDEE NARALFKRLE KTSRMWDSMI EYEFMVGSME LFRELVDQKM DATA SEQUENCE DAIKADAILP PLPPRXXXVQ MEGILGRYHC FLDSFNFLDL KIRD 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.473 174.600 -0.212 0.000 1.055 12 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 12 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 13 S N 1.222 116.727 115.700 -0.325 0.000 2.617 13 S HA 0.612 5.047 4.470 -0.057 0.000 0.269 13 S C -1.333 173.046 174.600 -0.369 0.000 1.292 13 S CA -0.923 56.886 58.200 -0.652 0.000 1.010 13 S CB 0.475 63.157 63.200 -0.863 0.000 0.944 13 S HN 0.092 nan 8.310 nan 0.000 0.536 14 P HA -0.279 nan 4.420 nan 0.000 0.221 14 P C 1.887 179.145 177.300 -0.070 0.000 1.160 14 P CA 2.469 65.498 63.100 -0.118 0.000 0.933 14 P CB -0.540 31.132 31.700 -0.046 0.000 0.793 15 S N -0.784 114.880 115.700 -0.060 0.000 2.419 15 S HA -0.068 4.367 4.470 -0.057 0.000 0.233 15 S C 2.051 176.641 174.600 -0.017 0.000 1.016 15 S CA 1.277 59.473 58.200 -0.007 0.000 0.974 15 S CB -1.188 62.031 63.200 0.031 0.000 0.786 15 S HN 0.201 nan 8.310 nan 0.000 0.492 16 A N 1.383 124.171 122.820 -0.054 0.000 1.975 16 A HA 0.343 4.629 4.320 -0.057 0.000 0.215 16 A C 2.114 179.687 177.584 -0.019 0.000 1.170 16 A CA 0.703 52.714 52.037 -0.042 0.000 0.656 16 A CB -0.563 18.392 19.000 -0.075 0.000 0.821 16 A HN 0.570 nan 8.150 nan 0.000 0.449 17 I N -1.231 119.319 120.570 -0.034 0.000 2.252 17 I HA -0.241 3.894 4.170 -0.057 0.000 0.245 17 I C 2.586 178.701 176.117 -0.002 0.000 1.102 17 I CA 1.540 62.836 61.300 -0.006 0.000 1.385 17 I CB -0.284 37.698 38.000 -0.030 0.000 1.064 17 I HN 0.324 nan 8.210 nan 0.000 0.414 18 M N 1.200 120.799 119.600 -0.003 0.000 2.065 18 M HA -0.242 4.204 4.480 -0.057 0.000 0.259 18 M C 2.070 178.372 176.300 0.003 0.000 1.069 18 M CA 1.959 57.261 55.300 0.003 0.000 1.110 18 M CB -0.529 32.083 32.600 0.021 0.000 1.328 18 M HN 0.098 nan 8.290 nan 0.000 0.405 19 E N -1.888 118.325 120.200 0.021 0.000 2.106 19 E HA -0.234 4.082 4.350 -0.057 0.000 0.192 19 E C 2.039 178.671 176.600 0.053 0.000 0.984 19 E CA 1.225 57.645 56.400 0.033 0.000 0.806 19 E CB -0.268 29.452 29.700 0.032 0.000 0.750 19 E HN 0.626 nan 8.360 nan 0.000 0.458 20 H N 0.574 119.610 119.070 -0.057 0.000 2.321 20 H HA -0.039 4.483 4.556 -0.057 0.000 0.300 20 H C 1.849 177.118 175.328 -0.098 0.000 1.087 20 H CA 1.926 57.929 56.048 -0.075 0.000 1.319 20 H CB -0.368 29.340 29.762 -0.090 0.000 1.379 20 H HN 0.148 nan 8.280 nan 0.000 0.501 21 A N 0.897 123.583 122.820 -0.224 0.000 1.917 21 A HA -0.237 4.049 4.320 -0.057 0.000 0.219 21 A C 2.532 180.009 177.584 -0.180 0.000 1.182 21 A CA 1.978 53.813 52.037 -0.336 0.000 0.633 21 A CB -0.746 18.042 19.000 -0.352 0.000 0.819 21 A HN 0.517 nan 8.150 nan 0.000 0.448 22 R N -0.785 119.674 120.500 -0.068 0.000 2.075 22 R HA -0.077 4.229 4.340 -0.057 0.000 0.232 22 R C 2.471 178.805 176.300 0.056 0.000 1.126 22 R CA 1.268 57.384 56.100 0.027 0.000 0.963 22 R CB -0.247 30.073 30.300 0.033 0.000 0.858 22 R HN 0.530 nan 8.270 nan 0.000 0.435 23 R N 0.317 120.819 120.500 0.003 0.000 2.094 23 R HA -0.162 4.143 4.340 -0.057 0.000 0.239 23 R C 2.410 178.679 176.300 -0.052 0.000 1.137 23 R CA 1.944 58.039 56.100 -0.007 0.000 0.943 23 R CB -0.535 29.772 30.300 0.012 0.000 0.850 23 R HN 0.260 nan 8.270 nan 0.000 0.433 24 L N -0.750 120.387 121.223 -0.144 0.000 2.079 24 L HA -0.250 4.056 4.340 -0.057 0.000 0.210 24 L C 2.383 179.207 176.870 -0.077 0.000 1.081 24 L CA 1.272 56.004 54.840 -0.180 0.000 0.752 24 L CB -0.562 41.294 42.059 -0.339 0.000 0.896 24 L HN 0.239 nan 8.230 nan 0.000 0.433 25 Y N 0.444 120.678 120.300 -0.111 0.000 2.070 25 Y HA -0.313 4.202 4.550 -0.057 0.000 0.280 25 Y C 2.733 178.658 175.900 0.041 0.000 1.148 25 Y CA 1.710 59.832 58.100 0.036 0.000 1.125 25 Y CB -0.172 38.317 38.460 0.047 0.000 0.975 25 Y HN 0.016 nan 8.280 nan 0.000 0.492 26 M N -0.802 118.821 119.600 0.039 0.000 2.144 26 M HA -0.237 4.209 4.480 -0.057 0.000 0.260 26 M C 2.258 178.478 176.300 -0.133 0.000 1.067 26 M CA 1.710 56.977 55.300 -0.054 0.000 1.095 26 M CB -1.473 31.144 32.600 0.027 0.000 1.365 26 M HN 0.213 nan 8.290 nan 0.000 0.406 27 S N 0.061 115.680 115.700 -0.136 0.000 2.474 27 S HA -0.038 4.397 4.470 -0.057 0.000 0.235 27 S C 0.621 175.053 174.600 -0.281 0.000 0.997 27 S CA 0.289 58.389 58.200 -0.168 0.000 0.949 27 S CB -0.147 62.969 63.200 -0.140 0.000 0.766 27 S HN 0.399 nan 8.310 nan 0.000 0.517 28 K N 1.318 121.458 120.400 -0.433 0.000 3.012 28 K HA -0.199 4.087 4.320 -0.057 0.000 0.259 28 K C -0.773 175.344 176.600 -0.804 0.000 0.989 28 K CA 0.659 56.400 56.287 -0.910 0.000 0.728 28 K CB -1.551 30.477 32.500 -0.787 0.000 1.260 28 K HN 0.308 nan 8.250 nan 0.000 0.480 29 D N 0.416 120.539 120.400 -0.462 0.000 2.483 29 D HA 0.114 4.719 4.640 -0.057 0.000 0.220 29 D C 0.576 176.779 176.300 -0.163 0.000 1.173 29 D CA -0.144 53.687 54.000 -0.281 0.000 0.964 29 D CB -0.091 40.604 40.800 -0.175 0.000 1.046 29 D HN 0.281 nan 8.370 nan 0.000 0.517 30 Y N 1.698 121.947 120.300 -0.084 0.000 2.448 30 Y HA 0.035 4.551 4.550 -0.058 0.000 0.289 30 Y C 2.294 178.158 175.900 -0.061 0.000 1.114 30 Y CA -0.281 57.768 58.100 -0.085 0.000 1.235 30 Y CB 0.425 38.922 38.460 0.063 0.000 1.045 30 Y HN 0.192 nan 8.280 nan 0.000 0.554 31 R N 0.057 120.614 120.500 0.094 0.000 2.080 31 R HA -0.145 4.160 4.340 -0.057 0.000 0.236 31 R C 2.344 178.639 176.300 -0.009 0.000 1.137 31 R CA 1.726 57.851 56.100 0.041 0.000 0.943 31 R CB -0.658 29.653 30.300 0.018 0.000 0.846 31 R HN 0.112 nan 8.270 nan 0.000 0.431 32 S N 1.290 116.962 115.700 -0.046 0.000 2.356 32 S HA -0.113 4.323 4.470 -0.057 0.000 0.223 32 S C 1.881 176.385 174.600 -0.160 0.000 1.032 32 S CA 0.964 59.111 58.200 -0.088 0.000 1.005 32 S CB -0.294 62.847 63.200 -0.098 0.000 0.867 32 S HN 0.141 nan 8.310 nan 0.000 0.449 33 L N 2.134 123.240 121.223 -0.194 0.000 2.042 33 L HA -0.113 4.192 4.340 -0.057 0.000 0.210 33 L C 2.097 178.791 176.870 -0.293 0.000 1.076 33 L CA 1.823 56.458 54.840 -0.341 0.000 0.749 33 L CB -0.706 41.162 42.059 -0.319 0.000 0.893 33 L HN 0.294 nan 8.230 nan 0.000 0.432 34 E N -1.189 118.950 120.200 -0.100 0.000 2.106 34 E HA -0.141 4.175 4.350 -0.057 0.000 0.192 34 E C 2.056 178.661 176.600 0.008 0.000 0.984 34 E CA 1.234 57.664 56.400 0.051 0.000 0.806 34 E CB -0.034 29.735 29.700 0.115 0.000 0.750 34 E HN 0.542 nan 8.360 nan 0.000 0.458 35 S N 1.337 117.008 115.700 -0.048 0.000 2.402 35 S HA -0.121 4.314 4.470 -0.057 0.000 0.229 35 S C 2.000 176.540 174.600 -0.100 0.000 1.021 35 S CA 0.561 58.721 58.200 -0.066 0.000 0.974 35 S CB -0.130 63.036 63.200 -0.056 0.000 0.800 35 S HN 0.217 nan 8.310 nan 0.000 0.484 36 L N 0.254 121.380 121.223 -0.163 0.000 2.005 36 L HA -0.024 4.281 4.340 -0.057 0.000 0.207 36 L C 2.026 178.777 176.870 -0.197 0.000 1.072 36 L CA 1.510 56.219 54.840 -0.219 0.000 0.744 36 L CB -0.326 41.507 42.059 -0.376 0.000 0.895 36 L HN 0.119 nan 8.230 nan 0.000 0.433 37 F N 0.752 120.594 119.950 -0.182 0.000 2.075 37 F HA -0.089 4.404 4.527 -0.058 0.000 0.297 37 F C 2.585 178.188 175.800 -0.328 0.000 1.113 37 F CA 1.118 58.957 58.000 -0.269 0.000 1.218 37 F CB -1.667 37.192 39.000 -0.234 0.000 0.984 37 F HN 0.175 nan 8.300 nan 0.000 0.472 38 G N -0.165 108.590 108.800 -0.076 0.000 2.624 38 G HA2 -0.340 3.585 3.960 -0.057 0.000 0.221 38 G HA3 -0.340 3.585 3.960 -0.057 0.000 0.221 38 G C 1.913 176.643 174.900 -0.283 0.000 1.169 38 G CA 1.395 46.362 45.100 -0.222 0.000 0.771 38 G HN 0.302 nan 8.290 nan 0.000 0.598 39 R N -1.328 119.067 120.500 -0.175 0.000 2.127 39 R HA 0.126 4.432 4.340 -0.057 0.000 0.217 39 R C 2.262 178.503 176.300 -0.099 0.000 1.074 39 R CA 1.120 57.139 56.100 -0.135 0.000 0.991 39 R CB -0.120 30.129 30.300 -0.085 0.000 0.895 39 R HN 0.443 nan 8.270 nan 0.000 0.450 40 C N -0.818 118.428 119.300 -0.090 0.000 3.097 40 C HA 0.229 4.654 4.460 -0.057 0.000 0.335 40 C C 2.034 177.006 174.990 -0.030 0.000 1.283 40 C CA -0.570 58.427 59.018 -0.035 0.000 1.778 40 C CB -0.305 27.413 27.740 -0.037 0.000 2.365 40 C HN 0.328 nan 8.230 nan 0.000 0.627 41 L N 0.789 121.937 121.223 -0.125 0.000 1.976 41 L HA -0.061 4.245 4.340 -0.057 0.000 0.209 41 L C 2.243 179.063 176.870 -0.084 0.000 1.071 41 L CA 2.196 56.838 54.840 -0.329 0.000 0.746 41 L CB -0.808 40.827 42.059 -0.707 0.000 0.890 41 L HN 0.392 nan 8.230 nan 0.000 0.432 42 W N 0.464 121.695 121.300 -0.116 0.000 2.290 42 W HA -0.281 4.344 4.660 -0.059 0.000 0.323 42 W C 2.637 179.194 176.519 0.063 0.000 1.260 42 W CA 1.668 59.041 57.345 0.046 0.000 1.266 42 W CB -1.154 28.348 29.460 0.069 0.000 1.149 42 W HN 0.193 nan 8.180 nan 0.000 0.482 43 K N -0.135 120.451 120.400 0.310 0.000 2.439 43 K HA -0.033 4.253 4.320 -0.057 0.000 0.197 43 K C 1.007 177.752 176.600 0.241 0.000 1.041 43 K CA 0.420 56.863 56.287 0.260 0.000 0.970 43 K CB -0.075 32.553 32.500 0.214 0.000 0.773 43 K HN -0.128 nan 8.250 nan 0.000 0.479 44 S N -0.135 115.684 115.700 0.197 0.000 2.513 44 S HA 0.146 4.582 4.470 -0.057 0.000 0.276 44 S C -0.178 174.516 174.600 0.157 0.000 1.254 44 S CA -0.638 57.708 58.200 0.243 0.000 1.053 44 S CB 0.361 63.699 63.200 0.230 0.000 0.958 44 S HN 0.185 nan 8.310 nan 0.000 0.491 45 Y N 3.389 123.804 120.300 0.191 0.000 2.708 45 Y HA 0.360 4.876 4.550 -0.056 0.000 0.287 45 Y C 0.628 176.722 175.900 0.324 0.000 1.145 45 Y CA -0.588 57.581 58.100 0.116 0.000 1.249 45 Y CB 0.232 38.615 38.460 -0.127 0.000 1.152 45 Y HN 0.559 nan 8.280 nan 0.000 0.532 46 N N 1.165 120.124 118.700 0.431 0.000 2.457 46 N HA 0.087 4.793 4.740 -0.057 0.000 0.250 46 N C 0.563 176.211 175.510 0.229 0.000 0.982 46 N CA -0.140 53.069 53.050 0.265 0.000 0.941 46 N CB 1.069 39.658 38.487 0.169 0.000 1.120 46 N HN 0.226 nan 8.380 nan 0.000 0.505 47 L N 2.624 123.775 121.223 -0.120 0.000 1.994 47 L HA 0.053 4.359 4.340 -0.057 0.000 0.208 47 L C -0.092 176.696 176.870 -0.137 0.000 1.071 47 L CA 1.536 56.066 54.840 -0.517 0.000 0.745 47 L CB -0.714 40.941 42.059 -0.675 0.000 0.892 47 L HN 0.566 nan 8.230 nan 0.000 0.431 48 D N 0.319 120.694 120.400 -0.042 0.000 2.648 48 D HA 0.090 4.695 4.640 -0.057 0.000 0.229 48 D C 1.133 177.476 176.300 0.072 0.000 1.119 48 D CA 1.146 55.156 54.000 0.017 0.000 0.850 48 D CB 1.129 41.950 40.800 0.035 0.000 1.169 48 D HN 0.315 nan 8.370 nan 0.000 0.489 49 L N 2.734 124.008 121.223 0.085 0.000 1.981 49 L HA -0.235 4.071 4.340 -0.057 0.000 0.499 49 L C 1.069 178.004 176.870 0.108 0.000 0.742 49 L CA 1.510 56.435 54.840 0.142 0.000 3.289 49 L CB -1.608 40.544 42.059 0.155 0.000 0.640 49 L HN 0.547 nan 8.230 nan 0.000 0.789 50 W N 0.721 122.009 121.300 -0.021 0.000 2.318 50 W HA -0.184 4.440 4.660 -0.059 0.000 0.313 50 W C 2.631 179.077 176.519 -0.122 0.000 1.221 50 W CA 2.426 59.718 57.345 -0.089 0.000 1.266 50 W CB -0.540 28.841 29.460 -0.132 0.000 1.150 50 W HN 0.183 nan 8.180 nan 0.000 0.496 51 M N -0.586 119.046 119.600 0.053 0.000 2.213 51 M HA -0.120 4.326 4.480 -0.057 0.000 0.263 51 M C 2.004 178.261 176.300 -0.071 0.000 1.062 51 M CA 1.421 56.687 55.300 -0.056 0.000 1.105 51 M CB -1.687 30.874 32.600 -0.065 0.000 1.385 51 M HN 0.131 nan 8.290 nan 0.000 0.417 52 L N -1.714 119.497 121.223 -0.020 0.000 2.156 52 L HA -0.205 4.101 4.340 -0.057 0.000 0.208 52 L C 2.482 179.344 176.870 -0.014 0.000 1.095 52 L CA 0.840 55.656 54.840 -0.039 0.000 0.770 52 L CB -0.734 41.345 42.059 0.034 0.000 0.914 52 L HN 0.161 nan 8.230 nan 0.000 0.439 53 Y N 0.648 120.798 120.300 -0.250 0.000 2.165 53 Y HA -0.267 4.249 4.550 -0.056 0.000 0.286 53 Y C 2.254 177.974 175.900 -0.300 0.000 1.155 53 Y CA 1.416 59.157 58.100 -0.598 0.000 1.164 53 Y CB -0.161 37.704 38.460 -0.990 0.000 0.978 53 Y HN 0.061 nan 8.280 nan 0.000 0.513 54 I N -0.178 120.202 120.570 -0.315 0.000 2.142 54 I HA -0.288 3.847 4.170 -0.057 0.000 0.240 54 I C 2.565 178.508 176.117 -0.289 0.000 1.078 54 I CA 1.766 62.838 61.300 -0.381 0.000 1.343 54 I CB -0.575 37.171 38.000 -0.423 0.000 1.046 54 I HN 0.250 nan 8.210 nan 0.000 0.405 55 E N 0.575 120.652 120.200 -0.205 0.000 2.049 55 E HA -0.319 3.997 4.350 -0.057 0.000 0.198 55 E C 2.275 178.810 176.600 -0.108 0.000 1.007 55 E CA 2.082 58.392 56.400 -0.150 0.000 0.809 55 E CB -0.287 29.302 29.700 -0.185 0.000 0.749 55 E HN 0.444 nan 8.360 nan 0.000 0.450 56 Y N 0.994 121.128 120.300 -0.276 0.000 2.081 56 Y HA -0.251 4.265 4.550 -0.057 0.000 0.280 56 Y C 2.256 178.023 175.900 -0.222 0.000 1.163 56 Y CA 1.657 59.673 58.100 -0.139 0.000 1.135 56 Y CB -0.806 37.630 38.460 -0.039 0.000 0.970 56 Y HN -0.048 nan 8.280 nan 0.000 0.498 57 V N 1.044 120.611 119.914 -0.579 0.000 2.469 57 V HA -0.304 3.782 4.120 -0.057 0.000 0.251 57 V C 2.559 178.435 176.094 -0.363 0.000 1.064 57 V CA 2.397 64.330 62.300 -0.613 0.000 1.066 57 V CB -0.615 30.819 31.823 -0.649 0.000 0.667 57 V HN 0.501 nan 8.190 nan 0.000 0.461 58 R N -0.528 119.828 120.500 -0.240 0.000 2.241 58 R HA -0.067 4.239 4.340 -0.057 0.000 0.224 58 R C 0.678 176.925 176.300 -0.089 0.000 1.101 58 R CA 0.895 56.938 56.100 -0.095 0.000 0.995 58 R CB 0.131 30.406 30.300 -0.042 0.000 0.870 58 R HN 0.390 nan 8.270 nan 0.000 0.463 69 E N 0.679 121.115 120.200 0.395 0.000 2.472 69 E HA 0.001 4.316 4.350 -0.057 0.000 0.200 69 E C 1.543 178.284 176.600 0.235 0.000 1.046 69 E CA 0.987 57.543 56.400 0.261 0.000 0.871 69 E CB 0.096 29.901 29.700 0.175 0.000 0.806 69 E HN 0.259 nan 8.360 nan 0.000 0.533 70 V N -0.185 119.876 119.914 0.245 0.000 3.621 70 V HA 0.009 4.095 4.120 -0.057 0.000 0.285 70 V C 0.598 176.725 176.094 0.054 0.000 1.346 70 V CA 0.452 62.868 62.300 0.194 0.000 1.104 70 V CB -0.245 31.619 31.823 0.070 0.000 0.913 70 V HN 0.287 nan 8.190 nan 0.000 0.432 71 Y N 0.447 120.747 120.300 0.000 0.000 2.436 71 Y HA 0.064 4.580 4.550 -0.057 0.000 0.288 71 Y C 2.422 178.102 175.900 -0.366 0.000 1.112 71 Y CA 0.764 58.764 58.100 -0.167 0.000 1.220 71 Y CB 0.304 38.678 38.460 -0.143 0.000 1.073 71 Y HN 0.266 nan 8.280 nan 0.000 0.552 72 E N -0.244 119.858 120.200 -0.163 0.000 2.077 72 E HA -0.230 4.086 4.350 -0.057 0.000 0.193 72 E C 1.761 178.336 176.600 -0.041 0.000 0.989 72 E CA 1.409 57.674 56.400 -0.224 0.000 0.800 72 E CB -0.371 29.314 29.700 -0.025 0.000 0.746 72 E HN 0.411 nan 8.360 nan 0.000 0.452 73 F N 2.060 121.990 119.950 -0.032 0.000 2.134 73 F HA -0.189 4.303 4.527 -0.057 0.000 0.299 73 F C 2.254 178.092 175.800 0.063 0.000 1.097 73 F CA 1.667 59.703 58.000 0.060 0.000 1.264 73 F CB -0.495 38.603 39.000 0.163 0.000 1.001 73 F HN -0.132 nan 8.300 nan 0.000 0.479 74 T N 1.429 115.929 114.554 -0.091 0.000 2.737 74 T HA -0.149 4.166 4.350 -0.057 0.000 0.265 74 T C 2.186 176.617 174.700 -0.448 0.000 1.038 74 T CA 1.655 63.570 62.100 -0.308 0.000 1.144 74 T CB -0.613 68.199 68.868 -0.093 0.000 0.866 74 T HN 0.250 nan 8.240 nan 0.000 0.434 75 L N 0.959 121.945 121.223 -0.396 0.000 2.261 75 L HA -0.033 4.272 4.340 -0.057 0.000 0.216 75 L C 2.905 179.549 176.870 -0.378 0.000 1.114 75 L CA 0.961 55.525 54.840 -0.461 0.000 0.777 75 L CB -0.927 40.776 42.059 -0.595 0.000 0.910 75 L HN 0.369 nan 8.230 nan 0.000 0.440 76 G N -0.650 107.945 108.800 -0.342 0.000 2.442 76 G HA2 -0.336 3.589 3.960 -0.057 0.000 0.219 76 G HA3 -0.336 3.589 3.960 -0.057 0.000 0.219 76 G C 1.550 176.201 174.900 -0.415 0.000 1.141 76 G CA 0.813 45.736 45.100 -0.294 0.000 0.763 76 G HN 0.319 nan 8.290 nan 0.000 0.554 77 Q N -0.893 118.496 119.800 -0.684 0.000 2.165 77 Q HA 0.198 4.503 4.340 -0.057 0.000 0.197 77 Q C 1.136 176.561 176.000 -0.960 0.000 0.952 77 Q CA 0.769 55.984 55.803 -0.980 0.000 0.848 77 Q CB -0.010 27.651 28.738 -1.796 0.000 0.931 77 Q HN 0.478 nan 8.270 nan 0.000 0.470 78 F N 0.445 120.026 119.950 -0.615 0.000 2.708 78 F HA 0.214 4.707 4.527 -0.057 0.000 0.300 78 F C 1.108 176.574 175.800 -0.556 0.000 1.118 78 F CA -0.207 57.447 58.000 -0.577 0.000 1.307 78 F CB 0.247 38.948 39.000 -0.499 0.000 0.986 78 F HN 0.200 nan 8.300 nan 0.000 0.522 79 E N -0.341 119.637 120.200 -0.370 0.000 2.204 79 E HA -0.169 4.146 4.350 -0.057 0.000 0.194 79 E C 1.086 177.629 176.600 -0.094 0.000 0.989 79 E CA 1.178 57.483 56.400 -0.158 0.000 0.824 79 E CB -0.231 29.439 29.700 -0.050 0.000 0.756 79 E HN 0.311 nan 8.360 nan 0.000 0.477 80 N N -0.111 118.317 118.700 -0.452 0.000 2.336 80 N HA -0.035 4.671 4.740 -0.057 0.000 0.189 80 N C -0.613 174.583 175.510 -0.524 0.000 1.113 80 N CA 0.044 52.841 53.050 -0.422 0.000 0.858 80 N CB 0.170 38.406 38.487 -0.419 0.000 0.970 80 N HN 0.166 nan 8.380 nan 0.000 0.471 81 Y N 1.397 121.143 120.300 -0.923 0.000 2.377 81 Y HA 0.026 4.542 4.550 -0.057 0.000 0.330 81 Y C 0.640 176.269 175.900 -0.452 0.000 1.108 81 Y CA -1.306 56.230 58.100 -0.940 0.000 1.308 81 Y CB 0.145 38.174 38.460 -0.718 0.000 1.216 81 Y HN 0.069 nan 8.280 nan 0.000 0.518 82 W N 2.184 123.295 121.300 -0.315 0.000 2.961 82 W HA 0.127 4.752 4.660 -0.059 0.000 0.240 82 W C 0.180 176.326 176.519 -0.622 0.000 1.305 82 W CA 0.334 57.453 57.345 -0.375 0.000 1.465 82 W CB 0.099 29.479 29.460 -0.133 0.000 1.135 82 W HN 0.413 nan 8.180 nan 0.000 0.688 83 D N -0.124 119.490 120.400 -1.310 0.000 2.720 83 D HA 0.039 4.645 4.640 -0.057 0.000 0.285 83 D C 1.342 177.365 176.300 -0.460 0.000 1.359 83 D CA 0.285 53.799 54.000 -0.810 0.000 0.818 83 D CB -0.012 40.295 40.800 -0.821 0.000 1.108 83 D HN 0.059 nan 8.370 nan 0.000 0.474 84 S N -1.189 114.358 115.700 -0.254 0.000 2.593 84 S HA -0.076 4.359 4.470 -0.057 0.000 0.217 84 S C 1.912 176.603 174.600 0.152 0.000 0.966 84 S CA -0.361 57.839 58.200 -0.000 0.000 0.914 84 S CB -0.462 62.791 63.200 0.090 0.000 0.776 84 S HN 0.383 nan 8.310 nan 0.000 0.523 85 Y N 3.111 123.435 120.300 0.041 0.000 2.114 85 Y HA -0.066 4.449 4.550 -0.058 0.000 0.282 85 Y C 2.304 178.264 175.900 0.100 0.000 1.165 85 Y CA 1.607 59.764 58.100 0.095 0.000 1.148 85 Y CB -1.046 37.425 38.460 0.017 0.000 0.972 85 Y HN 0.281 nan 8.280 nan 0.000 0.504 86 G N 0.265 109.006 108.800 -0.098 0.000 2.408 86 G HA2 -0.260 3.666 3.960 -0.057 0.000 0.217 86 G HA3 -0.260 3.666 3.960 -0.057 0.000 0.217 86 G C 1.555 176.384 174.900 -0.117 0.000 1.150 86 G CA 0.938 45.930 45.100 -0.180 0.000 0.776 86 G HN 0.477 nan 8.290 nan 0.000 0.542 87 L N -0.506 120.679 121.223 -0.063 0.000 2.027 87 L HA 0.199 4.505 4.340 -0.057 0.000 0.206 87 L C 2.531 179.358 176.870 -0.071 0.000 1.074 87 L CA 1.519 56.326 54.840 -0.054 0.000 0.745 87 L CB -0.550 41.412 42.059 -0.163 0.000 0.898 87 L HN 0.222 nan 8.230 nan 0.000 0.433 88 F N 0.119 120.024 119.950 -0.074 0.000 2.102 88 F HA -0.224 4.268 4.527 -0.058 0.000 0.298 88 F C 2.603 178.316 175.800 -0.146 0.000 1.105 88 F CA 1.885 59.853 58.000 -0.054 0.000 1.239 88 F CB -0.328 38.643 39.000 -0.048 0.000 0.991 88 F HN 0.071 nan 8.300 nan 0.000 0.474 89 K N 0.776 121.100 120.400 -0.126 0.000 2.015 89 K HA -0.280 4.006 4.320 -0.057 0.000 0.216 89 K C 1.854 178.340 176.600 -0.190 0.000 1.052 89 K CA 2.310 58.449 56.287 -0.247 0.000 0.937 89 K CB -0.298 31.914 32.500 -0.480 0.000 0.719 89 K HN 0.262 nan 8.250 nan 0.000 0.446 90 E N -0.612 119.472 120.200 -0.194 0.000 2.153 90 E HA -0.187 4.129 4.350 -0.057 0.000 0.194 90 E C 0.723 177.026 176.600 -0.496 0.000 0.988 90 E CA 0.698 56.918 56.400 -0.300 0.000 0.811 90 E CB -0.231 29.314 29.700 -0.259 0.000 0.746 90 E HN 0.301 nan 8.360 nan 0.000 0.466 110 N N 0.847 119.650 118.700 0.172 0.000 2.734 110 N HA -0.049 4.657 4.740 -0.057 0.000 0.201 110 N C 1.438 177.042 175.510 0.157 0.000 1.458 110 N CA 1.270 54.422 53.050 0.170 0.000 0.931 110 N CB 0.234 38.800 38.487 0.133 0.000 1.119 110 N HN 0.689 nan 8.380 nan 0.000 0.454 111 G N -1.117 107.764 108.800 0.134 0.000 2.396 111 G HA2 -0.210 3.716 3.960 -0.057 0.000 0.214 111 G HA3 -0.210 3.716 3.960 -0.057 0.000 0.214 111 G C 1.122 176.062 174.900 0.065 0.000 1.166 111 G CA 0.164 45.348 45.100 0.141 0.000 0.793 111 G HN 0.406 nan 8.290 nan 0.000 0.533 112 Y N -0.346 120.002 120.300 0.081 0.000 2.483 112 Y HA -0.015 4.501 4.550 -0.057 0.000 0.291 112 Y C 2.833 178.603 175.900 -0.216 0.000 1.143 112 Y CA 0.424 58.518 58.100 -0.010 0.000 1.289 112 Y CB 0.103 38.699 38.460 0.226 0.000 0.983 112 Y HN 0.081 nan 8.280 nan 0.000 0.556 113 M N -0.524 119.081 119.600 0.008 0.000 2.160 113 M HA -0.067 4.379 4.480 -0.057 0.000 0.264 113 M C 1.308 177.550 176.300 -0.097 0.000 1.073 113 M CA 1.805 57.048 55.300 -0.095 0.000 1.142 113 M CB -0.365 32.254 32.600 0.033 0.000 1.358 113 M HN 0.093 nan 8.290 nan 0.000 0.422 114 R N -1.324 119.138 120.500 -0.064 0.000 2.577 114 R HA 0.393 4.699 4.340 -0.057 0.000 0.344 114 R C 1.428 177.610 176.300 -0.198 0.000 1.037 114 R CA 0.292 56.354 56.100 -0.064 0.000 1.102 114 R CB 0.246 30.561 30.300 0.026 0.000 1.313 114 R HN 0.200 nan 8.270 nan 0.000 0.561 115 A N 1.223 123.748 122.820 -0.493 0.000 1.855 115 A HA -0.023 4.262 4.320 -0.057 0.000 0.213 115 A C 1.941 179.305 177.584 -0.366 0.000 1.195 115 A CA 0.645 52.135 52.037 -0.912 0.000 0.610 115 A CB -0.313 17.777 19.000 -1.516 0.000 0.837 115 A HN 0.211 nan 8.150 nan 0.000 0.444 116 L N -0.573 120.531 121.223 -0.199 0.000 2.270 116 L HA -0.279 4.026 4.340 -0.057 0.000 0.217 116 L C 2.429 179.281 176.870 -0.029 0.000 1.107 116 L CA 1.391 56.211 54.840 -0.033 0.000 0.772 116 L CB -0.313 41.725 42.059 -0.035 0.000 0.902 116 L HN 0.514 nan 8.230 nan 0.000 0.439 117 Q N -0.907 118.851 119.800 -0.070 0.000 2.403 117 Q HA 0.006 4.311 4.340 -0.057 0.000 0.203 117 Q C 0.340 176.324 176.000 -0.027 0.000 0.932 117 Q CA 0.239 56.022 55.803 -0.034 0.000 0.945 117 Q CB 0.361 29.090 28.738 -0.016 0.000 1.045 117 Q HN 0.451 nan 8.270 nan 0.000 0.511 118 T N -1.764 112.757 114.554 -0.056 0.000 2.779 118 T HA 0.481 4.797 4.350 -0.057 0.000 0.280 118 T C -2.847 171.846 174.700 -0.013 0.000 0.987 118 T CA -2.653 59.434 62.100 -0.021 0.000 0.966 118 T CB 1.748 70.606 68.868 -0.017 0.000 0.933 118 T HN -0.228 nan 8.240 nan 0.000 0.442 119 P HA 0.315 nan 4.420 nan 0.000 0.266 119 P C -0.467 176.819 177.300 -0.023 0.000 1.215 119 P CA -0.131 62.996 63.100 0.045 0.000 0.763 119 P CB 0.135 31.915 31.700 0.133 0.000 0.806 120 M N 0.894 120.297 119.600 -0.328 0.000 2.603 120 M HA 0.659 5.104 4.480 -0.057 0.000 0.275 120 M C -0.334 175.310 176.300 -1.093 0.000 1.226 120 M CA -0.989 53.986 55.300 -0.541 0.000 0.870 120 M CB 1.522 34.006 32.600 -0.194 0.000 1.716 120 M HN 0.186 nan 8.290 nan 0.000 0.482 121 G N 0.560 108.775 108.800 -0.976 0.000 2.365 121 G HA2 0.457 4.383 3.960 -0.057 0.000 0.249 121 G HA3 0.457 4.383 3.960 -0.057 0.000 0.249 121 G C 0.214 174.872 174.900 -0.403 0.000 1.288 121 G CA 0.198 44.909 45.100 -0.648 0.000 0.887 121 G HN 1.227 nan 8.290 nan 0.000 0.524 122 S N 0.396 115.915 115.700 -0.302 0.000 3.450 122 S HA -0.196 4.240 4.470 -0.057 0.000 0.288 122 S C 1.351 175.853 174.600 -0.164 0.000 1.256 122 S CA 0.513 58.483 58.200 -0.382 0.000 0.910 122 S CB -1.534 61.015 63.200 -1.085 0.000 1.090 122 S HN 0.781 nan 8.310 nan 0.000 0.630 123 L N 1.671 122.917 121.223 0.040 0.000 2.131 123 L HA 0.054 4.360 4.340 -0.057 0.000 0.210 123 L C 2.005 179.118 176.870 0.405 0.000 1.092 123 L CA 2.417 57.398 54.840 0.236 0.000 0.759 123 L CB -0.706 41.499 42.059 0.242 0.000 0.903 123 L HN 0.396 nan 8.230 nan 0.000 0.435 124 S N -0.565 115.369 115.700 0.391 0.000 2.453 124 S HA -0.092 4.344 4.470 -0.057 0.000 0.231 124 S C 1.366 176.087 174.600 0.203 0.000 1.005 124 S CA 0.952 59.357 58.200 0.342 0.000 0.949 124 S CB -0.186 63.138 63.200 0.208 0.000 0.774 124 S HN 0.499 nan 8.310 nan 0.000 0.510 125 E N 0.178 120.479 120.200 0.169 0.000 2.465 125 E HA 0.251 4.567 4.350 -0.057 0.000 0.191 125 E C 0.984 177.763 176.600 0.298 0.000 1.053 125 E CA 0.019 56.520 56.400 0.168 0.000 0.869 125 E CB 0.203 29.953 29.700 0.082 0.000 0.977 125 E HN 0.208 nan 8.360 nan 0.000 0.483 126 L N -1.028 120.385 121.223 0.317 0.000 2.653 126 L HA 0.225 4.531 4.340 -0.057 0.000 0.230 126 L C 1.496 178.511 176.870 0.243 0.000 1.055 126 L CA 0.501 55.556 54.840 0.358 0.000 0.880 126 L CB -0.278 42.013 42.059 0.387 0.000 1.195 126 L HN 0.321 nan 8.230 nan 0.000 0.492 127 W N 1.051 122.313 121.300 -0.063 0.000 2.353 127 W HA -0.216 4.409 4.660 -0.057 0.000 0.319 127 W C 1.912 178.312 176.519 -0.198 0.000 1.207 127 W CA 1.293 58.460 57.345 -0.297 0.000 1.291 127 W CB 0.063 28.911 29.460 -1.020 0.000 1.159 127 W HN -0.008 nan 8.180 nan 0.000 0.478 128 K N 0.504 120.840 120.400 -0.106 0.000 2.127 128 K HA -0.230 4.055 4.320 -0.057 0.000 0.208 128 K C 1.208 177.671 176.600 -0.229 0.000 1.047 128 K CA 2.300 58.483 56.287 -0.174 0.000 0.927 128 K CB -0.759 31.724 32.500 -0.029 0.000 0.716 128 K HN 0.284 nan 8.250 nan 0.000 0.450 129 D N -0.653 119.656 120.400 -0.152 0.000 2.271 129 D HA -0.017 4.588 4.640 -0.057 0.000 0.206 129 D C 0.933 176.926 176.300 -0.512 0.000 0.967 129 D CA 0.062 53.947 54.000 -0.191 0.000 0.867 129 D CB -0.163 40.656 40.800 0.031 0.000 0.960 129 D HN 0.082 nan 8.370 nan 0.000 0.509 150 L N 2.895 124.286 121.223 0.281 0.000 2.012 150 L HA 0.226 4.532 4.340 -0.057 0.000 0.210 150 L C -1.133 175.690 176.870 -0.079 0.000 1.073 150 L CA 2.466 57.292 54.840 -0.024 0.000 0.748 150 L CB -1.292 40.843 42.059 0.127 0.000 0.891 150 L HN 0.180 nan 8.230 nan 0.000 0.431 151 P HA -0.241 nan 4.420 nan 0.000 0.217 151 P C 2.085 179.359 177.300 -0.044 0.000 1.158 151 P CA 1.893 64.981 63.100 -0.019 0.000 0.887 151 P CB -0.084 31.623 31.700 0.012 0.000 0.792 152 L N -2.771 118.443 121.223 -0.015 0.000 2.027 152 L HA -0.154 4.152 4.340 -0.057 0.000 0.206 152 L C 2.460 179.305 176.870 -0.042 0.000 1.074 152 L CA 1.356 56.187 54.840 -0.014 0.000 0.745 152 L CB -1.023 41.047 42.059 0.018 0.000 0.898 152 L HN -0.047 nan 8.230 nan 0.000 0.433 153 F N 0.895 120.696 119.950 -0.248 0.000 2.069 153 F HA -0.272 4.220 4.527 -0.057 0.000 0.298 153 F C 2.602 178.255 175.800 -0.244 0.000 1.113 153 F CA 1.690 59.499 58.000 -0.317 0.000 1.214 153 F CB -0.434 38.141 39.000 -0.708 0.000 0.978 153 F HN 0.016 nan 8.300 nan 0.000 0.474 154 Q N -0.006 119.469 119.800 -0.541 0.000 2.077 154 Q HA -0.275 4.031 4.340 -0.057 0.000 0.206 154 Q C 2.534 178.349 176.000 -0.308 0.000 0.989 154 Q CA 2.291 57.786 55.803 -0.514 0.000 0.853 154 Q CB -0.645 27.960 28.738 -0.222 0.000 0.907 154 Q HN 0.547 nan 8.270 nan 0.000 0.418 155 S N -0.163 115.422 115.700 -0.191 0.000 2.359 155 S HA -0.176 4.259 4.470 -0.057 0.000 0.224 155 S C 2.002 176.536 174.600 -0.110 0.000 1.035 155 S CA 1.736 59.867 58.200 -0.114 0.000 1.018 155 S CB -0.195 62.963 63.200 -0.070 0.000 0.876 155 S HN 0.317 nan 8.310 nan 0.000 0.448 156 S N 0.052 115.675 115.700 -0.128 0.000 2.447 156 S HA 0.067 4.503 4.470 -0.057 0.000 0.233 156 S C 1.296 175.845 174.600 -0.085 0.000 1.006 156 S CA 0.847 58.997 58.200 -0.083 0.000 0.957 156 S CB -0.396 62.771 63.200 -0.055 0.000 0.773 156 S HN 0.666 nan 8.310 nan 0.000 0.507 157 F N 2.277 121.996 119.950 -0.386 0.000 2.270 157 F HA 0.022 4.515 4.527 -0.057 0.000 0.295 157 F C 2.299 177.990 175.800 -0.182 0.000 1.087 157 F CA 0.925 58.718 58.000 -0.345 0.000 1.365 157 F CB -0.284 38.296 39.000 -0.699 0.000 1.056 157 F HN 0.106 nan 8.300 nan 0.000 0.506 158 Q N 0.102 119.850 119.800 -0.087 0.000 2.096 158 Q HA -0.230 4.076 4.340 -0.057 0.000 0.204 158 Q C 2.293 178.203 176.000 -0.149 0.000 0.982 158 Q CA 1.826 57.560 55.803 -0.115 0.000 0.850 158 Q CB -0.303 28.394 28.738 -0.069 0.000 0.901 158 Q HN 0.449 nan 8.270 nan 0.000 0.422 159 R N -0.310 120.126 120.500 -0.108 0.000 2.062 159 R HA -0.157 4.149 4.340 -0.057 0.000 0.231 159 R C 2.158 178.402 176.300 -0.092 0.000 1.136 159 R CA 1.333 57.386 56.100 -0.079 0.000 0.948 159 R CB -0.408 29.873 30.300 -0.031 0.000 0.845 159 R HN 0.250 nan 8.270 nan 0.000 0.430 160 Y N 2.340 122.508 120.300 -0.219 0.000 2.365 160 Y HA -0.262 4.253 4.550 -0.058 0.000 0.287 160 Y C 1.874 177.602 175.900 -0.286 0.000 1.162 160 Y CA 1.485 59.442 58.100 -0.238 0.000 1.260 160 Y CB -0.150 38.162 38.460 -0.247 0.000 0.976 160 Y HN 0.148 nan 8.280 nan 0.000 0.548 161 Q N -0.419 119.126 119.800 -0.424 0.000 2.016 161 Q HA -0.235 4.071 4.340 -0.057 0.000 0.200 161 Q C 2.208 177.999 176.000 -0.349 0.000 0.978 161 Q CA 1.927 57.474 55.803 -0.427 0.000 0.833 161 Q CB -0.264 28.282 28.738 -0.320 0.000 0.895 161 Q HN 0.590 nan 8.270 nan 0.000 0.427 162 Q N -0.013 119.633 119.800 -0.258 0.000 2.226 162 Q HA -0.111 4.194 4.340 -0.057 0.000 0.204 162 Q C 1.945 177.805 176.000 -0.234 0.000 0.975 162 Q CA 0.918 56.599 55.803 -0.202 0.000 0.866 162 Q CB 0.058 28.711 28.738 -0.142 0.000 0.915 162 Q HN 0.463 nan 8.270 nan 0.000 0.440 163 I N 0.003 120.389 120.570 -0.306 0.000 2.494 163 I HA -0.195 3.941 4.170 -0.057 0.000 0.250 163 I C 2.545 178.401 176.117 -0.434 0.000 1.112 163 I CA 0.489 61.586 61.300 -0.337 0.000 1.438 163 I CB -0.126 37.710 38.000 -0.273 0.000 1.111 163 I HN 0.192 nan 8.210 nan 0.000 0.431 164 Q N 1.444 120.841 119.800 -0.671 0.000 2.096 164 Q HA -0.213 4.093 4.340 -0.057 0.000 0.208 164 Q C -0.728 175.079 176.000 -0.321 0.000 0.993 164 Q CA 2.281 57.680 55.803 -0.673 0.000 0.862 164 Q CB -0.669 27.568 28.738 -0.835 0.000 0.915 164 Q HN 0.332 nan 8.270 nan 0.000 0.416 165 P HA -0.099 nan 4.420 nan 0.000 0.225 165 P C 0.961 178.216 177.300 -0.075 0.000 1.156 165 P CA 0.993 64.011 63.100 -0.136 0.000 0.787 165 P CB -0.028 31.598 31.700 -0.123 0.000 0.802 166 L N -0.935 120.232 121.223 -0.093 0.000 2.109 166 L HA -0.076 4.230 4.340 -0.057 0.000 0.207 166 L C 2.465 179.416 176.870 0.135 0.000 1.086 166 L CA 0.960 55.800 54.840 -0.000 0.000 0.760 166 L CB -0.918 41.116 42.059 -0.042 0.000 0.910 166 L HN -0.130 nan 8.230 nan 0.000 0.437 167 I N -0.213 120.346 120.570 -0.017 0.000 2.353 167 I HA -0.107 4.028 4.170 -0.057 0.000 0.248 167 I C 1.343 177.533 176.117 0.121 0.000 1.119 167 I CA 0.882 62.182 61.300 0.001 0.000 1.417 167 I CB -0.903 36.985 38.000 -0.186 0.000 1.078 167 I HN 0.169 nan 8.210 nan 0.000 0.421 168 R N 1.154 121.685 120.500 0.052 0.000 2.296 168 R HA 0.324 4.630 4.340 -0.057 0.000 0.323 168 R C 0.930 177.293 176.300 0.105 0.000 1.067 168 R CA 0.656 56.799 56.100 0.071 0.000 0.946 168 R CB 0.167 30.473 30.300 0.010 0.000 0.991 168 R HN 0.485 nan 8.270 nan 0.000 0.448 169 G N 3.031 111.923 108.800 0.154 0.000 2.137 169 G HA2 -0.255 3.670 3.960 -0.057 0.000 0.237 169 G HA3 -0.255 3.670 3.960 -0.057 0.000 0.237 169 G C 0.057 175.104 174.900 0.245 0.000 1.002 169 G CA -0.371 44.824 45.100 0.158 0.000 0.702 169 G HN 0.793 nan 8.290 nan 0.000 0.515 170 W N 1.813 123.181 121.300 0.112 0.000 2.672 170 W HA 0.151 4.778 4.660 -0.055 0.000 0.329 170 W C 1.204 177.882 176.519 0.265 0.000 1.085 170 W CA 0.711 58.175 57.345 0.198 0.000 1.303 170 W CB 0.480 30.099 29.460 0.265 0.000 1.150 170 W HN 0.631 nan 8.180 nan 0.000 0.561 171 S N 2.784 118.202 115.700 -0.470 0.000 2.401 171 S HA 0.094 4.529 4.470 -0.057 0.000 0.249 171 S C 0.451 174.640 174.600 -0.684 0.000 1.237 171 S CA -0.052 57.817 58.200 -0.551 0.000 1.000 171 S CB 0.640 63.342 63.200 -0.830 0.000 1.013 171 S HN 0.479 nan 8.310 nan 0.000 0.494 172 V N 1.163 120.550 119.914 -0.878 0.000 3.307 172 V HA 0.178 4.263 4.120 -0.057 0.000 0.253 172 V C 2.457 178.207 176.094 -0.574 0.000 1.149 172 V CA 1.219 62.809 62.300 -1.184 0.000 1.112 172 V CB -0.474 30.765 31.823 -0.974 0.000 0.777 172 V HN 0.881 nan 8.190 nan 0.000 0.464 173 K N 0.318 120.491 120.400 -0.378 0.000 2.228 173 K HA -0.080 4.206 4.320 -0.057 0.000 0.202 173 K C 1.658 178.140 176.600 -0.197 0.000 1.051 173 K CA 1.093 57.252 56.287 -0.213 0.000 0.960 173 K CB 0.022 32.436 32.500 -0.143 0.000 0.743 173 K HN 0.398 nan 8.250 nan 0.000 0.458 174 N N 0.987 119.553 118.700 -0.222 0.000 2.354 174 N HA -0.057 4.649 4.740 -0.057 0.000 0.179 174 N C 1.699 177.117 175.510 -0.154 0.000 1.021 174 N CA 0.955 53.920 53.050 -0.142 0.000 0.887 174 N CB -0.043 38.426 38.487 -0.031 0.000 0.974 174 N HN 0.245 nan 8.380 nan 0.000 0.437 175 A N 1.628 124.231 122.820 -0.362 0.000 1.892 175 A HA -0.118 4.168 4.320 -0.057 0.000 0.218 175 A C 2.434 179.896 177.584 -0.203 0.000 1.188 175 A CA 2.152 54.025 52.037 -0.274 0.000 0.631 175 A CB -0.925 17.809 19.000 -0.443 0.000 0.822 175 A HN 0.308 nan 8.150 nan 0.000 0.447 176 A N -0.479 122.171 122.820 -0.283 0.000 1.883 176 A HA -0.227 4.059 4.320 -0.057 0.000 0.217 176 A C 2.253 179.657 177.584 -0.300 0.000 1.186 176 A CA 1.806 53.561 52.037 -0.471 0.000 0.624 176 A CB -0.567 18.175 19.000 -0.431 0.000 0.822 176 A HN 0.561 nan 8.150 nan 0.000 0.444 177 R N -1.280 119.102 120.500 -0.196 0.000 2.096 177 R HA -0.171 4.135 4.340 -0.057 0.000 0.240 177 R C 2.175 178.400 176.300 -0.125 0.000 1.139 177 R CA 1.604 57.622 56.100 -0.137 0.000 0.952 177 R CB -0.618 29.620 30.300 -0.104 0.000 0.854 177 R HN 0.528 nan 8.270 nan 0.000 0.436 178 L N 1.164 122.318 121.223 -0.115 0.000 1.989 178 L HA -0.173 4.133 4.340 -0.057 0.000 0.211 178 L C 2.021 178.812 176.870 -0.131 0.000 1.071 178 L CA 1.676 56.449 54.840 -0.113 0.000 0.749 178 L CB -0.399 41.617 42.059 -0.072 0.000 0.890 178 L HN 0.143 nan 8.230 nan 0.000 0.431 179 I N -0.067 120.393 120.570 -0.183 0.000 2.113 179 I HA -0.387 3.748 4.170 -0.057 0.000 0.242 179 I C 2.187 178.225 176.117 -0.131 0.000 1.064 179 I CA 1.848 63.010 61.300 -0.230 0.000 1.320 179 I CB -0.632 37.160 38.000 -0.346 0.000 1.028 179 I HN 0.377 nan 8.210 nan 0.000 0.406 180 D N 0.544 120.868 120.400 -0.127 0.000 2.104 180 D HA -0.209 4.397 4.640 -0.057 0.000 0.194 180 D C 2.061 178.341 176.300 -0.034 0.000 0.994 180 D CA 1.336 55.297 54.000 -0.065 0.000 0.830 180 D CB -0.479 40.275 40.800 -0.076 0.000 0.959 180 D HN 0.275 nan 8.370 nan 0.000 0.452 181 L N 1.297 122.489 121.223 -0.052 0.000 2.012 181 L HA -0.179 4.126 4.340 -0.057 0.000 0.210 181 L C 2.001 178.869 176.870 -0.003 0.000 1.073 181 L CA 1.769 56.586 54.840 -0.038 0.000 0.748 181 L CB -0.225 41.795 42.059 -0.064 0.000 0.891 181 L HN -0.163 nan 8.230 nan 0.000 0.431 182 E N -0.579 119.624 120.200 0.006 0.000 2.152 182 E HA -0.152 4.164 4.350 -0.057 0.000 0.192 182 E C 2.202 178.929 176.600 0.212 0.000 0.983 182 E CA 1.074 57.523 56.400 0.082 0.000 0.818 182 E CB -0.268 29.452 29.700 0.034 0.000 0.758 182 E HN 0.499 nan 8.360 nan 0.000 0.467 183 M N 0.745 120.431 119.600 0.142 0.000 2.149 183 M HA -0.181 4.265 4.480 -0.057 0.000 0.261 183 M C 2.067 178.447 176.300 0.133 0.000 1.064 183 M CA 1.579 57.007 55.300 0.215 0.000 1.102 183 M CB -0.823 31.867 32.600 0.150 0.000 1.369 183 M HN 0.207 nan 8.290 nan 0.000 0.408 184 E N -0.703 119.535 120.200 0.063 0.000 2.075 184 E HA 0.049 4.364 4.350 -0.057 0.000 0.190 184 E C 0.158 176.746 176.600 -0.020 0.000 0.969 184 E CA 0.486 56.894 56.400 0.013 0.000 0.815 184 E CB 0.240 29.944 29.700 0.007 0.000 0.776 184 E HN 0.320 nan 8.360 nan 0.000 0.457 193 P HA -0.091 nan 4.420 nan 0.000 0.220 193 P C 1.157 178.546 177.300 0.148 0.000 1.148 193 P CA 1.206 64.379 63.100 0.121 0.000 0.803 193 P CB -0.207 31.555 31.700 0.104 0.000 0.782 194 H N 0.324 119.444 119.070 0.083 0.000 2.307 194 H HA -0.092 4.429 4.556 -0.057 0.000 0.303 194 H C 1.997 177.388 175.328 0.105 0.000 1.073 194 H CA 1.543 57.642 56.048 0.086 0.000 1.338 194 H CB -0.053 29.758 29.762 0.081 0.000 1.389 194 H HN 0.097 nan 8.280 nan 0.000 0.503 195 E N 0.197 120.449 120.200 0.087 0.000 2.108 195 E HA -0.228 4.087 4.350 -0.057 0.000 0.203 195 E C 2.430 179.055 176.600 0.042 0.000 1.022 195 E CA 1.666 58.101 56.400 0.057 0.000 0.823 195 E CB -0.160 29.632 29.700 0.154 0.000 0.744 195 E HN 0.298 nan 8.360 nan 0.000 0.456 196 S N -0.135 115.656 115.700 0.151 0.000 2.356 196 S HA -0.211 4.225 4.470 -0.057 0.000 0.223 196 S C 2.068 176.753 174.600 0.142 0.000 1.032 196 S CA 1.582 59.905 58.200 0.205 0.000 1.005 196 S CB -0.326 62.958 63.200 0.139 0.000 0.867 196 S HN 0.345 nan 8.310 nan 0.000 0.449 197 R N -0.265 120.269 120.500 0.057 0.000 2.105 197 R HA -0.057 4.249 4.340 -0.057 0.000 0.239 197 R C 2.189 178.503 176.300 0.025 0.000 1.135 197 R CA 1.816 57.944 56.100 0.047 0.000 0.967 197 R CB -0.215 30.097 30.300 0.020 0.000 0.861 197 R HN 0.365 nan 8.270 nan 0.000 0.442 198 M N -0.349 119.155 119.600 -0.161 0.000 2.200 198 M HA -0.074 4.372 4.480 -0.057 0.000 0.265 198 M C 1.959 178.176 176.300 -0.139 0.000 1.066 198 M CA 1.467 56.586 55.300 -0.301 0.000 1.127 198 M CB -1.089 31.120 32.600 -0.653 0.000 1.379 198 M HN 0.225 nan 8.290 nan 0.000 0.420 199 H N -1.026 118.074 119.070 0.051 0.000 2.321 199 H HA -0.159 4.362 4.556 -0.059 0.000 0.300 199 H C 2.039 177.292 175.328 -0.126 0.000 1.087 199 H CA 1.809 57.895 56.048 0.064 0.000 1.319 199 H CB -0.866 28.999 29.762 0.171 0.000 1.379 199 H HN 0.368 nan 8.280 nan 0.000 0.501 200 F N 1.382 121.323 119.950 -0.016 0.000 2.069 200 F HA -0.192 4.302 4.527 -0.055 0.000 0.298 200 F C 2.489 178.198 175.800 -0.152 0.000 1.113 200 F CA 1.215 59.144 58.000 -0.119 0.000 1.214 200 F CB -0.690 38.264 39.000 -0.077 0.000 0.978 200 F HN -0.023 nan 8.300 nan 0.000 0.474 201 I N -0.228 120.282 120.570 -0.099 0.000 2.163 201 I HA -0.363 3.772 4.170 -0.057 0.000 0.243 201 I C 2.384 178.323 176.117 -0.297 0.000 1.085 201 I CA 1.976 63.219 61.300 -0.096 0.000 1.347 201 I CB -0.769 37.263 38.000 0.052 0.000 1.044 201 I HN 0.215 nan 8.210 nan 0.000 0.408 202 H N 0.163 118.979 119.070 -0.423 0.000 2.357 202 H HA -0.118 4.404 4.556 -0.058 0.000 0.301 202 H C 2.092 176.997 175.328 -0.705 0.000 1.082 202 H CA 1.952 57.638 56.048 -0.605 0.000 1.342 202 H CB -0.187 28.882 29.762 -1.154 0.000 1.389 202 H HN 0.341 nan 8.280 nan 0.000 0.511 203 N N -0.617 117.631 118.700 -0.752 0.000 2.106 203 N HA -0.186 4.520 4.740 -0.057 0.000 0.188 203 N C 1.489 176.564 175.510 -0.724 0.000 1.029 203 N CA 0.945 53.480 53.050 -0.859 0.000 0.848 203 N CB -0.177 37.417 38.487 -1.489 0.000 1.007 203 N HN 0.284 nan 8.380 nan 0.000 0.423 204 Y N 1.569 121.337 120.300 -0.888 0.000 2.165 204 Y HA -0.154 4.362 4.550 -0.057 0.000 0.286 204 Y C 1.818 177.628 175.900 -0.151 0.000 1.155 204 Y CA 1.425 59.207 58.100 -0.529 0.000 1.164 204 Y CB -0.240 37.714 38.460 -0.843 0.000 0.978 204 Y HN 0.048 nan 8.280 nan 0.000 0.513 205 I N -0.802 119.794 120.570 0.043 0.000 2.361 205 I HA -0.307 3.829 4.170 -0.057 0.000 0.251 205 I C 2.016 178.118 176.117 -0.024 0.000 1.133 205 I CA 0.820 62.228 61.300 0.180 0.000 1.413 205 I CB -0.409 37.723 38.000 0.220 0.000 1.073 205 I HN 0.245 nan 8.210 nan 0.000 0.424 206 L N 0.283 121.393 121.223 -0.188 0.000 2.093 206 L HA -0.208 4.098 4.340 -0.057 0.000 0.208 206 L C 2.052 178.862 176.870 -0.100 0.000 1.085 206 L CA 1.838 56.525 54.840 -0.256 0.000 0.755 206 L CB -0.825 41.067 42.059 -0.279 0.000 0.904 206 L HN 0.206 nan 8.230 nan 0.000 0.435 207 D N -1.673 118.660 120.400 -0.112 0.000 2.097 207 D HA -0.158 4.447 4.640 -0.057 0.000 0.197 207 D C 2.347 178.614 176.300 -0.055 0.000 0.984 207 D CA 1.460 55.436 54.000 -0.039 0.000 0.826 207 D CB -0.007 40.747 40.800 -0.076 0.000 0.973 207 D HN 0.205 nan 8.370 nan 0.000 0.460 208 S N -0.872 114.660 115.700 -0.280 0.000 2.382 208 S HA -0.113 4.323 4.470 -0.057 0.000 0.228 208 S C 0.711 174.931 174.600 -0.633 0.000 1.027 208 S CA 0.826 58.752 58.200 -0.457 0.000 0.991 208 S CB -0.063 62.841 63.200 -0.493 0.000 0.823 208 S HN 0.110 nan 8.310 nan 0.000 0.469 209 F N 1.580 121.446 119.950 -0.141 0.000 2.761 209 F HA 0.319 4.811 4.527 -0.058 0.000 0.367 209 F C 0.712 176.156 175.800 -0.594 0.000 1.386 209 F CA -1.263 56.398 58.000 -0.566 0.000 1.177 209 F CB -0.386 38.215 39.000 -0.665 0.000 1.092 209 F HN 0.193 nan 8.300 nan 0.000 0.517 210 F N -0.239 119.681 119.950 -0.050 0.000 2.236 210 F HA -0.267 4.225 4.527 -0.058 0.000 0.302 210 F C 1.953 177.910 175.800 0.263 0.000 1.073 210 F CA 1.241 59.324 58.000 0.138 0.000 1.336 210 F CB -1.392 37.709 39.000 0.168 0.000 1.040 210 F HN 0.294 nan 8.300 nan 0.000 0.507 211 Y N 0.483 120.365 120.300 -0.696 0.000 2.519 211 Y HA 0.561 5.076 4.550 -0.059 0.000 0.287 211 Y C 0.923 176.745 175.900 -0.131 0.000 1.128 211 Y CA -0.783 57.041 58.100 -0.459 0.000 1.282 211 Y CB -0.987 37.014 38.460 -0.766 0.000 1.027 211 Y HN 0.119 nan 8.280 nan 0.000 0.551 212 A N 2.566 125.124 122.820 -0.436 0.000 2.249 212 A HA 0.241 4.527 4.320 -0.057 0.000 0.314 212 A C 1.212 178.711 177.584 -0.141 0.000 1.290 212 A CA -0.291 51.540 52.037 -0.344 0.000 0.893 212 A CB 0.187 18.814 19.000 -0.622 0.000 1.165 212 A HN 0.595 nan 8.150 nan 0.000 0.530 213 E N 2.229 122.370 120.200 -0.099 0.000 2.265 213 E HA -0.247 4.069 4.350 -0.057 0.000 0.196 213 E C 0.608 177.112 176.600 -0.161 0.000 0.996 213 E CA 1.655 58.058 56.400 0.006 0.000 0.832 213 E CB -0.094 29.622 29.700 0.026 0.000 0.756 213 E HN 0.784 nan 8.360 nan 0.000 0.491 214 E N 1.014 120.864 120.200 -0.583 0.000 2.077 214 E HA -0.184 4.132 4.350 -0.057 0.000 0.193 214 E C 2.345 178.212 176.600 -1.220 0.000 0.989 214 E CA 1.898 57.632 56.400 -1.110 0.000 0.800 214 E CB -0.250 28.605 29.700 -1.408 0.000 0.746 214 E HN 0.416 nan 8.360 nan 0.000 0.452 215 V N -0.997 118.388 119.914 -0.881 0.000 2.332 215 V HA -0.309 3.776 4.120 -0.057 0.000 0.248 215 V C 1.812 177.676 176.094 -0.383 0.000 1.055 215 V CA 1.650 63.539 62.300 -0.685 0.000 1.038 215 V CB -1.125 30.382 31.823 -0.525 0.000 0.651 215 V HN 0.205 nan 8.190 nan 0.000 0.450 216 Y N 0.069 120.290 120.300 -0.131 0.000 2.220 216 Y HA -0.002 4.517 4.550 -0.052 0.000 0.291 216 Y C 2.346 178.284 175.900 0.063 0.000 1.129 216 Y CA 1.856 59.980 58.100 0.040 0.000 1.161 216 Y CB -0.730 37.757 38.460 0.045 0.000 0.997 216 Y HN 0.294 nan 8.280 nan 0.000 0.522 217 F N -0.220 119.705 119.950 -0.042 0.000 2.134 217 F HA -0.235 4.254 4.527 -0.063 0.000 0.299 217 F C 1.733 177.583 175.800 0.083 0.000 1.097 217 F CA 1.130 59.044 58.000 -0.144 0.000 1.264 217 F CB -0.509 38.368 39.000 -0.206 0.000 1.001 217 F HN -0.081 nan 8.300 nan 0.000 0.479 218 F N -0.265 119.762 119.950 0.128 0.000 2.069 218 F HA -0.228 4.267 4.527 -0.053 0.000 0.298 218 F C 2.393 178.272 175.800 0.132 0.000 1.113 218 F CA 1.380 59.450 58.000 0.116 0.000 1.214 218 F CB -1.912 37.194 39.000 0.178 0.000 0.978 218 F HN 0.076 nan 8.300 nan 0.000 0.474 219 Y N 0.607 121.033 120.300 0.209 0.000 2.145 219 Y HA -0.198 4.317 4.550 -0.058 0.000 0.286 219 Y C 2.856 178.734 175.900 -0.036 0.000 1.145 219 Y CA 1.125 59.184 58.100 -0.069 0.000 1.148 219 Y CB -1.100 37.362 38.460 0.002 0.000 0.981 219 Y HN 0.101 nan 8.280 nan 0.000 0.507 220 S N -0.240 115.490 115.700 0.051 0.000 2.365 220 S HA -0.209 4.227 4.470 -0.057 0.000 0.225 220 S C 2.016 176.571 174.600 -0.075 0.000 1.039 220 S CA 1.736 59.927 58.200 -0.016 0.000 1.033 220 S CB -0.286 63.008 63.200 0.158 0.000 0.887 220 S HN 0.519 nan 8.310 nan 0.000 0.447 221 E N -0.116 119.981 120.200 -0.172 0.000 2.072 221 E HA -0.116 4.200 4.350 -0.057 0.000 0.191 221 E C 1.790 178.362 176.600 -0.047 0.000 0.985 221 E CA 1.227 57.519 56.400 -0.180 0.000 0.801 221 E CB -0.719 28.755 29.700 -0.377 0.000 0.750 221 E HN 0.809 nan 8.360 nan 0.000 0.452 222 Y N 1.489 121.725 120.300 -0.107 0.000 2.128 222 Y HA -0.210 4.304 4.550 -0.059 0.000 0.284 222 Y C 2.223 178.052 175.900 -0.118 0.000 1.154 222 Y CA 1.535 59.575 58.100 -0.101 0.000 1.149 222 Y CB -0.485 37.831 38.460 -0.240 0.000 0.976 222 Y HN -0.049 nan 8.280 nan 0.000 0.505 223 L N -0.390 120.652 121.223 -0.303 0.000 2.093 223 L HA -0.226 4.079 4.340 -0.057 0.000 0.208 223 L C 2.460 179.169 176.870 -0.270 0.000 1.085 223 L CA 1.277 55.898 54.840 -0.364 0.000 0.755 223 L CB -0.457 41.407 42.059 -0.324 0.000 0.904 223 L HN 0.317 nan 8.230 nan 0.000 0.435 224 I N -0.456 120.006 120.570 -0.180 0.000 2.315 224 I HA -0.193 3.942 4.170 -0.057 0.000 0.248 224 I C 2.435 178.481 176.117 -0.118 0.000 1.117 224 I CA 1.408 62.641 61.300 -0.110 0.000 1.404 224 I CB -0.642 37.326 38.000 -0.053 0.000 1.071 224 I HN 0.278 nan 8.210 nan 0.000 0.419 225 G N 1.364 110.069 108.800 -0.158 0.000 2.511 225 G HA2 -0.082 3.843 3.960 -0.057 0.000 0.217 225 G HA3 -0.082 3.843 3.960 -0.057 0.000 0.217 225 G C 1.483 176.284 174.900 -0.166 0.000 1.133 225 G CA 0.185 45.212 45.100 -0.122 0.000 0.792 225 G HN 0.580 nan 8.290 nan 0.000 0.539 226 I N -2.643 117.752 120.570 -0.291 0.000 3.812 226 I HA 0.453 4.588 4.170 -0.057 0.000 0.320 226 I C 1.349 177.384 176.117 -0.136 0.000 1.276 226 I CA 0.312 61.471 61.300 -0.235 0.000 1.164 226 I CB -0.050 37.741 38.000 -0.348 0.000 1.009 226 I HN 0.123 nan 8.210 nan 0.000 0.431 227 G N 1.891 110.622 108.800 -0.115 0.000 2.147 227 G HA2 -0.288 3.637 3.960 -0.057 0.000 0.244 227 G HA3 -0.288 3.637 3.960 -0.057 0.000 0.244 227 G C 0.174 175.035 174.900 -0.065 0.000 1.005 227 G CA 0.202 45.260 45.100 -0.069 0.000 0.713 227 G HN 0.649 nan 8.290 nan 0.000 0.515 228 Q N -0.685 119.059 119.800 -0.093 0.000 2.404 228 Q HA 0.369 4.675 4.340 -0.057 0.000 0.368 228 Q C 1.672 177.625 176.000 -0.079 0.000 0.939 228 Q CA -0.119 55.641 55.803 -0.072 0.000 1.099 228 Q CB 0.553 29.259 28.738 -0.054 0.000 1.284 228 Q HN 0.501 nan 8.270 nan 0.000 0.421 229 K N 0.835 121.198 120.400 -0.062 0.000 2.147 229 K HA -0.208 4.078 4.320 -0.057 0.000 0.205 229 K C 1.136 177.718 176.600 -0.030 0.000 1.049 229 K CA 1.434 57.691 56.287 -0.050 0.000 0.936 229 K CB 0.354 32.830 32.500 -0.041 0.000 0.722 229 K HN 0.318 nan 8.250 nan 0.000 0.446 230 E N 0.360 120.547 120.200 -0.022 0.000 2.058 230 E HA -0.227 4.088 4.350 -0.057 0.000 0.194 230 E C 1.924 178.521 176.600 -0.004 0.000 0.997 230 E CA 1.450 57.847 56.400 -0.006 0.000 0.801 230 E CB 0.029 29.727 29.700 -0.003 0.000 0.746 230 E HN 0.228 nan 8.360 nan 0.000 0.450 231 K N 0.418 120.801 120.400 -0.028 0.000 2.097 231 K HA -0.131 4.154 4.320 -0.057 0.000 0.206 231 K C 2.077 178.636 176.600 -0.069 0.000 1.049 231 K CA 1.056 57.315 56.287 -0.046 0.000 0.933 231 K CB -0.078 32.380 32.500 -0.071 0.000 0.717 231 K HN 0.101 nan 8.250 nan 0.000 0.442 232 A N 1.468 124.238 122.820 -0.083 0.000 1.908 232 A HA -0.230 4.055 4.320 -0.057 0.000 0.218 232 A C 2.019 179.637 177.584 0.056 0.000 1.181 232 A CA 1.930 53.933 52.037 -0.057 0.000 0.627 232 A CB -0.485 18.488 19.000 -0.045 0.000 0.818 232 A HN 0.374 nan 8.150 nan 0.000 0.445 233 K N -0.390 120.053 120.400 0.071 0.000 2.097 233 K HA -0.159 4.126 4.320 -0.057 0.000 0.206 233 K C 1.917 178.618 176.600 0.167 0.000 1.049 233 K CA 1.696 58.078 56.287 0.159 0.000 0.933 233 K CB -0.099 32.475 32.500 0.123 0.000 0.717 233 K HN 0.369 nan 8.250 nan 0.000 0.442 234 K N -0.083 120.375 120.400 0.098 0.000 2.057 234 K HA -0.050 4.236 4.320 -0.057 0.000 0.206 234 K C 1.822 178.477 176.600 0.092 0.000 1.050 234 K CA 1.057 57.392 56.287 0.081 0.000 0.935 234 K CB 0.012 32.549 32.500 0.063 0.000 0.715 234 K HN -0.065 nan 8.250 nan 0.000 0.439 235 V N 0.504 120.483 119.914 0.109 0.000 2.407 235 V HA -0.228 3.858 4.120 -0.057 0.000 0.248 235 V C 2.065 178.301 176.094 0.235 0.000 1.055 235 V CA 1.507 63.926 62.300 0.199 0.000 1.049 235 V CB -0.364 31.557 31.823 0.164 0.000 0.662 235 V HN 0.079 nan 8.190 nan 0.000 0.455 236 V N -0.314 119.708 119.914 0.181 0.000 2.323 236 V HA -0.225 3.860 4.120 -0.057 0.000 0.244 236 V C 2.369 178.398 176.094 -0.110 0.000 1.041 236 V CA 1.893 64.277 62.300 0.140 0.000 1.025 236 V CB -0.643 31.368 31.823 0.312 0.000 0.656 236 V HN 0.565 nan 8.190 nan 0.000 0.451 237 E N 0.025 120.118 120.200 -0.178 0.000 2.097 237 E HA -0.294 4.022 4.350 -0.057 0.000 0.196 237 E C 2.409 178.889 176.600 -0.200 0.000 1.000 237 E CA 1.725 57.934 56.400 -0.317 0.000 0.804 237 E CB -0.225 29.366 29.700 -0.183 0.000 0.740 237 E HN 0.455 nan 8.360 nan 0.000 0.454 238 R N 0.244 120.693 120.500 -0.086 0.000 2.075 238 R HA -0.104 4.201 4.340 -0.057 0.000 0.232 238 R C 2.400 178.554 176.300 -0.243 0.000 1.126 238 R CA 1.574 57.640 56.100 -0.056 0.000 0.963 238 R CB -0.454 29.907 30.300 0.103 0.000 0.858 238 R HN 0.218 nan 8.270 nan 0.000 0.435 239 G N 0.985 109.491 108.800 -0.489 0.000 2.442 239 G HA2 -0.235 3.691 3.960 -0.057 0.000 0.219 239 G HA3 -0.235 3.691 3.960 -0.057 0.000 0.219 239 G C 1.450 175.969 174.900 -0.635 0.000 1.141 239 G CA 0.886 45.204 45.100 -1.304 0.000 0.763 239 G HN 0.312 nan 8.290 nan 0.000 0.554 240 I N 0.350 120.697 120.570 -0.372 0.000 2.493 240 I HA -0.075 4.061 4.170 -0.057 0.000 0.254 240 I C 2.451 178.446 176.117 -0.203 0.000 1.160 240 I CA 0.771 61.915 61.300 -0.261 0.000 1.445 240 I CB 0.033 37.852 38.000 -0.303 0.000 1.086 240 I HN 0.085 nan 8.210 nan 0.000 0.433 241 E N -0.050 120.036 120.200 -0.191 0.000 2.299 241 E HA -0.027 4.289 4.350 -0.057 0.000 0.193 241 E C 1.953 178.510 176.600 -0.071 0.000 0.998 241 E CA 0.813 57.142 56.400 -0.118 0.000 0.851 241 E CB 0.226 29.871 29.700 -0.092 0.000 0.795 241 E HN 0.413 nan 8.360 nan 0.000 0.492 242 M N -0.699 118.842 119.600 -0.097 0.000 2.449 242 M HA 0.149 4.595 4.480 -0.057 0.000 0.262 242 M C 0.731 177.083 176.300 0.087 0.000 1.152 242 M CA 0.339 55.665 55.300 0.044 0.000 1.104 242 M CB 0.539 33.227 32.600 0.146 0.000 1.416 242 M HN -0.219 nan 8.290 nan 0.000 0.519 243 S N -0.167 115.503 115.700 -0.051 0.000 2.798 243 S HA 0.385 4.820 4.470 -0.057 0.000 0.312 243 S C 0.272 174.868 174.600 -0.007 0.000 1.122 243 S CA -0.640 57.559 58.200 -0.001 0.000 0.949 243 S CB 2.289 65.460 63.200 -0.048 0.000 1.235 243 S HN 0.051 nan 8.310 nan 0.000 0.552 244 D N -0.112 120.304 120.400 0.026 0.000 2.597 244 D HA 0.262 4.868 4.640 -0.057 0.000 0.261 244 D C 1.105 177.441 176.300 0.059 0.000 1.023 244 D CA 0.462 54.486 54.000 0.038 0.000 0.927 244 D CB -0.265 40.570 40.800 0.057 0.000 1.168 244 D HN 0.597 nan 8.370 nan 0.000 0.491 245 G N 0.464 109.312 108.800 0.080 0.000 2.699 245 G HA2 0.055 3.980 3.960 -0.057 0.000 0.246 245 G HA3 0.055 3.980 3.960 -0.057 0.000 0.246 245 G C 0.848 175.824 174.900 0.126 0.000 1.219 245 G CA -0.264 44.907 45.100 0.119 0.000 0.866 245 G HN 0.201 nan 8.290 nan 0.000 0.572 246 M N 0.957 120.642 119.600 0.142 0.000 2.229 246 M HA -0.016 4.430 4.480 -0.057 0.000 0.264 246 M C 2.074 178.403 176.300 0.048 0.000 1.063 246 M CA 1.331 56.688 55.300 0.095 0.000 1.114 246 M CB -0.272 32.369 32.600 0.069 0.000 1.387 246 M HN 0.620 nan 8.290 nan 0.000 0.420 247 F N 1.132 121.076 119.950 -0.011 0.000 2.045 247 F HA -0.332 4.196 4.527 0.001 0.000 0.297 247 F C 1.690 177.487 175.800 -0.005 0.000 1.114 247 F CA 2.175 60.166 58.000 -0.015 0.000 1.207 247 F CB -0.417 38.639 39.000 0.093 0.000 0.964 247 F HN 0.112 nan 8.300 nan 0.000 0.486 248 L N -0.654 120.715 121.223 0.243 0.000 2.201 248 L HA -0.201 4.105 4.340 -0.057 0.000 0.212 248 L C 2.413 179.331 176.870 0.079 0.000 1.105 248 L CA 1.270 56.229 54.840 0.199 0.000 0.775 248 L CB -0.627 41.537 42.059 0.176 0.000 0.913 248 L HN 0.183 nan 8.230 nan 0.000 0.440 249 S N -0.126 115.560 115.700 -0.024 0.000 2.387 249 S HA -0.062 4.374 4.470 -0.057 0.000 0.226 249 S C 1.929 176.448 174.600 -0.134 0.000 1.026 249 S CA 0.832 59.001 58.200 -0.052 0.000 0.972 249 S CB -0.090 63.058 63.200 -0.087 0.000 0.814 249 S HN 0.307 nan 8.310 nan 0.000 0.477 250 L N -0.149 120.885 121.223 -0.315 0.000 2.046 250 L HA -0.127 4.178 4.340 -0.057 0.000 0.208 250 L C 2.380 179.016 176.870 -0.391 0.000 1.077 250 L CA 1.660 56.181 54.840 -0.532 0.000 0.747 250 L CB -0.657 40.705 42.059 -1.162 0.000 0.896 250 L HN 0.347 nan 8.230 nan 0.000 0.432 251 Y N -0.255 119.761 120.300 -0.474 0.000 2.145 251 Y HA -0.357 4.142 4.550 -0.085 0.000 0.286 251 Y C 2.735 178.714 175.900 0.131 0.000 1.145 251 Y CA 1.606 59.734 58.100 0.047 0.000 1.148 251 Y CB -0.529 37.909 38.460 -0.037 0.000 0.981 251 Y HN 0.060 nan 8.280 nan 0.000 0.507 252 Y N 0.583 120.909 120.300 0.044 0.000 2.081 252 Y HA -0.218 4.277 4.550 -0.091 0.000 0.280 252 Y C 2.562 178.396 175.900 -0.110 0.000 1.163 252 Y CA 1.949 60.015 58.100 -0.056 0.000 1.135 252 Y CB -1.001 37.434 38.460 -0.042 0.000 0.970 252 Y HN 0.181 nan 8.280 nan 0.000 0.498 253 G N -0.188 108.512 108.800 -0.166 0.000 2.459 253 G HA2 -0.289 3.636 3.960 -0.057 0.000 0.217 253 G HA3 -0.289 3.636 3.960 -0.057 0.000 0.217 253 G C 1.608 176.559 174.900 0.085 0.000 1.183 253 G CA 1.183 46.107 45.100 -0.294 0.000 0.776 253 G HN 0.436 nan 8.290 nan 0.000 0.552 254 L N 0.214 121.568 121.223 0.218 0.000 2.068 254 L HA 0.165 4.470 4.340 -0.057 0.000 0.204 254 L C 2.842 179.777 176.870 0.108 0.000 1.076 254 L CA 1.294 56.325 54.840 0.319 0.000 0.753 254 L CB -0.318 41.980 42.059 0.399 0.000 0.910 254 L HN 0.076 nan 8.230 nan 0.000 0.439 255 V N -0.568 119.315 119.914 -0.051 0.000 2.649 255 V HA -0.097 3.988 4.120 -0.057 0.000 0.248 255 V C 1.926 177.918 176.094 -0.171 0.000 1.054 255 V CA 1.129 63.331 62.300 -0.164 0.000 1.073 255 V CB -0.211 31.290 31.823 -0.536 0.000 0.699 255 V HN 0.367 nan 8.190 nan 0.000 0.463 256 M N -0.738 118.727 119.600 -0.224 0.000 2.383 256 M HA 0.279 4.724 4.480 -0.057 0.000 0.247 256 M C 0.525 176.690 176.300 -0.226 0.000 1.117 256 M CA 0.181 55.338 55.300 -0.239 0.000 0.995 256 M CB -0.715 31.676 32.600 -0.348 0.000 1.480 256 M HN 0.342 nan 8.290 nan 0.000 0.485 257 D N 2.944 123.287 120.400 -0.096 0.000 2.760 257 D HA -0.142 4.463 4.640 -0.057 0.000 0.244 257 D C -0.759 175.535 176.300 -0.010 0.000 1.123 257 D CA 0.597 54.634 54.000 0.062 0.000 0.719 257 D CB -0.371 40.441 40.800 0.019 0.000 1.045 257 D HN 0.302 nan 8.370 nan 0.000 0.426 258 E N 0.881 120.991 120.200 -0.150 0.000 2.795 258 E HA 0.112 4.428 4.350 -0.057 0.000 0.226 258 E C 0.818 177.174 176.600 -0.407 0.000 1.088 258 E CA -0.391 55.827 56.400 -0.303 0.000 0.812 258 E CB 0.952 30.310 29.700 -0.571 0.000 1.328 258 E HN 0.510 nan 8.360 nan 0.000 0.410 259 E N 1.816 121.773 120.200 -0.405 0.000 2.267 259 E HA -0.177 4.139 4.350 -0.057 0.000 0.197 259 E C 1.547 177.914 176.600 -0.389 0.000 0.998 259 E CA 0.978 57.034 56.400 -0.573 0.000 0.830 259 E CB 0.283 29.752 29.700 -0.384 0.000 0.751 259 E HN 0.446 nan 8.360 nan 0.000 0.491 260 A N 0.512 123.157 122.820 -0.291 0.000 2.070 260 A HA -0.138 4.148 4.320 -0.057 0.000 0.220 260 A C 2.341 179.760 177.584 -0.275 0.000 1.159 260 A CA 1.311 53.221 52.037 -0.213 0.000 0.656 260 A CB -0.724 18.201 19.000 -0.125 0.000 0.800 260 A HN 0.326 nan 8.150 nan 0.000 0.453 261 V N -3.037 116.619 119.914 -0.431 0.000 2.490 261 V HA -0.273 3.812 4.120 -0.057 0.000 0.250 261 V C 2.175 177.998 176.094 -0.451 0.000 1.061 261 V CA 1.945 63.983 62.300 -0.436 0.000 1.064 261 V CB -1.425 30.144 31.823 -0.422 0.000 0.670 261 V HN 0.526 nan 8.190 nan 0.000 0.461 262 Y N 2.589 122.690 120.300 -0.330 0.000 2.163 262 Y HA 0.168 4.579 4.550 -0.232 0.000 0.288 262 Y C 2.880 178.625 175.900 -0.258 0.000 1.136 262 Y CA 1.523 59.398 58.100 -0.375 0.000 1.147 262 Y CB -1.459 36.507 38.460 -0.824 0.000 0.987 262 Y HN 0.312 nan 8.280 nan 0.000 0.509 263 G N -0.294 108.430 108.800 -0.126 0.000 2.402 263 G HA2 -0.211 3.715 3.960 -0.057 0.000 0.216 263 G HA3 -0.211 3.715 3.960 -0.057 0.000 0.216 263 G C 1.198 176.060 174.900 -0.064 0.000 1.162 263 G CA 1.201 46.263 45.100 -0.063 0.000 0.777 263 G HN 0.271 nan 8.290 nan 0.000 0.539 264 D N 0.301 120.641 120.400 -0.099 0.000 2.097 264 D HA -0.075 4.530 4.640 -0.057 0.000 0.195 264 D C 2.393 178.632 176.300 -0.102 0.000 0.989 264 D CA 0.475 54.415 54.000 -0.100 0.000 0.827 264 D CB -0.299 40.432 40.800 -0.115 0.000 0.966 264 D HN 0.132 nan 8.370 nan 0.000 0.456 265 L N 0.904 122.075 121.223 -0.088 0.000 2.201 265 L HA -0.083 4.223 4.340 -0.057 0.000 0.212 265 L C 2.135 179.042 176.870 0.061 0.000 1.105 265 L CA 1.320 56.135 54.840 -0.040 0.000 0.775 265 L CB -0.559 41.520 42.059 0.034 0.000 0.913 265 L HN -0.017 nan 8.230 nan 0.000 0.440 266 K N -0.275 120.154 120.400 0.048 0.000 2.002 266 K HA -0.191 4.095 4.320 -0.057 0.000 0.209 266 K C 2.225 178.838 176.600 0.022 0.000 1.048 266 K CA 1.402 57.729 56.287 0.067 0.000 0.930 266 K CB -0.083 32.445 32.500 0.046 0.000 0.714 266 K HN 0.187 nan 8.250 nan 0.000 0.438 267 R N 0.861 121.346 120.500 -0.025 0.000 2.117 267 R HA -0.192 4.114 4.340 -0.057 0.000 0.243 267 R C 2.550 178.790 176.300 -0.100 0.000 1.143 267 R CA 2.039 58.108 56.100 -0.050 0.000 0.968 267 R CB -0.351 29.915 30.300 -0.057 0.000 0.863 267 R HN 0.354 nan 8.270 nan 0.000 0.444 268 K N 0.418 120.714 120.400 -0.173 0.000 1.985 268 K HA -0.184 4.102 4.320 -0.057 0.000 0.210 268 K C 1.684 178.030 176.600 -0.424 0.000 1.047 268 K CA 1.573 57.667 56.287 -0.322 0.000 0.932 268 K CB -0.292 31.941 32.500 -0.446 0.000 0.716 268 K HN 0.090 nan 8.250 nan 0.000 0.439 269 Y N 1.432 121.550 120.300 -0.303 0.000 2.483 269 Y HA -0.012 4.484 4.550 -0.090 0.000 0.291 269 Y C 0.956 176.706 175.900 -0.249 0.000 1.143 269 Y CA 0.861 58.669 58.100 -0.486 0.000 1.289 269 Y CB -0.053 38.176 38.460 -0.384 0.000 0.983 269 Y HN 0.138 nan 8.280 nan 0.000 0.556 280 V N 1.234 121.151 119.914 0.004 0.000 2.427 280 V HA -0.112 3.974 4.120 -0.057 0.000 0.248 280 V C 1.028 176.937 176.094 -0.308 0.000 1.051 280 V CA 1.826 64.031 62.300 -0.160 0.000 1.048 280 V CB -0.278 31.424 31.823 -0.202 0.000 0.666 280 V HN 0.215 nan 8.190 nan 0.000 0.456 281 F N -0.131 119.832 119.950 0.021 0.000 2.750 281 F HA 0.143 4.636 4.527 -0.058 0.000 0.297 281 F C 2.111 177.873 175.800 -0.063 0.000 1.138 281 F CA 0.372 58.354 58.000 -0.030 0.000 1.346 281 F CB -0.174 38.844 39.000 0.029 0.000 0.965 281 F HN 0.141 nan 8.300 nan 0.000 0.514 282 S N -0.129 115.623 115.700 0.087 0.000 2.392 282 S HA -0.281 4.155 4.470 -0.057 0.000 0.232 282 S C 1.952 176.565 174.600 0.021 0.000 1.041 282 S CA 1.309 59.545 58.200 0.060 0.000 1.026 282 S CB -0.269 62.962 63.200 0.051 0.000 0.845 282 S HN 0.460 nan 8.310 nan 0.000 0.465 283 K N 0.966 121.360 120.400 -0.010 0.000 2.062 283 K HA -0.022 4.263 4.320 -0.057 0.000 0.205 283 K C 2.430 178.982 176.600 -0.081 0.000 1.051 283 K CA 1.249 57.509 56.287 -0.045 0.000 0.941 283 K CB -0.186 32.283 32.500 -0.051 0.000 0.719 283 K HN 0.474 nan 8.250 nan 0.000 0.440 284 E N 1.409 121.532 120.200 -0.129 0.000 2.049 284 E HA -0.220 4.096 4.350 -0.057 0.000 0.198 284 E C 2.201 178.708 176.600 -0.156 0.000 1.007 284 E CA 1.250 57.489 56.400 -0.267 0.000 0.809 284 E CB -0.511 28.789 29.700 -0.667 0.000 0.749 284 E HN 0.305 nan 8.360 nan 0.000 0.450 285 L N 1.176 122.351 121.223 -0.080 0.000 2.046 285 L HA -0.178 4.128 4.340 -0.057 0.000 0.208 285 L C 2.215 179.077 176.870 -0.013 0.000 1.077 285 L CA 1.192 56.025 54.840 -0.011 0.000 0.747 285 L CB -0.404 41.678 42.059 0.039 0.000 0.896 285 L HN -0.018 nan 8.230 nan 0.000 0.432 286 D N -0.058 120.331 120.400 -0.018 0.000 2.117 286 D HA -0.142 4.464 4.640 -0.057 0.000 0.198 286 D C 2.130 178.391 176.300 -0.065 0.000 0.982 286 D CA 1.001 54.986 54.000 -0.025 0.000 0.828 286 D CB -0.060 40.743 40.800 0.006 0.000 0.967 286 D HN 0.095 nan 8.370 nan 0.000 0.464 287 L N 0.633 121.813 121.223 -0.071 0.000 2.201 287 L HA -0.044 4.261 4.340 -0.057 0.000 0.212 287 L C 2.166 179.001 176.870 -0.058 0.000 1.105 287 L CA 0.935 55.732 54.840 -0.071 0.000 0.775 287 L CB -0.357 41.672 42.059 -0.050 0.000 0.913 287 L HN 0.021 nan 8.230 nan 0.000 0.440 288 L N -1.499 119.706 121.223 -0.031 0.000 2.072 288 L HA -0.175 4.131 4.340 -0.057 0.000 0.205 288 L C 2.677 179.546 176.870 -0.002 0.000 1.079 288 L CA 1.021 55.879 54.840 0.030 0.000 0.752 288 L CB -0.384 41.715 42.059 0.066 0.000 0.906 288 L HN 0.159 nan 8.230 nan 0.000 0.436 289 R N 0.061 120.541 120.500 -0.034 0.000 2.083 289 R HA -0.159 4.146 4.340 -0.057 0.000 0.237 289 R C 2.295 178.493 176.300 -0.171 0.000 1.137 289 R CA 1.522 57.584 56.100 -0.064 0.000 0.951 289 R CB -0.469 29.790 30.300 -0.068 0.000 0.851 289 R HN 0.268 nan 8.270 nan 0.000 0.434 290 I N 1.205 121.611 120.570 -0.274 0.000 2.163 290 I HA -0.328 3.808 4.170 -0.057 0.000 0.243 290 I C 1.948 177.800 176.117 -0.442 0.000 1.085 290 I CA 1.278 62.230 61.300 -0.579 0.000 1.347 290 I CB -0.297 37.283 38.000 -0.700 0.000 1.044 290 I HN 0.236 nan 8.210 nan 0.000 0.408 291 N N -0.621 117.939 118.700 -0.233 0.000 2.331 291 N HA -0.202 4.504 4.740 -0.057 0.000 0.180 291 N C 1.759 177.099 175.510 -0.285 0.000 1.019 291 N CA 1.031 54.012 53.050 -0.115 0.000 0.881 291 N CB -0.299 38.210 38.487 0.037 0.000 0.972 291 N HN 0.581 nan 8.380 nan 0.000 0.435 292 H N 0.669 119.359 119.070 -0.633 0.000 2.343 292 H HA 0.093 4.620 4.556 -0.047 0.000 0.303 292 H C 2.207 177.310 175.328 -0.375 0.000 1.068 292 H CA 0.516 55.969 56.048 -0.993 0.000 1.359 292 H CB 0.199 29.555 29.762 -0.678 0.000 1.402 292 H HN 0.032 nan 8.280 nan 0.000 0.515 293 L N 0.754 121.862 121.223 -0.192 0.000 2.043 293 L HA -0.241 4.065 4.340 -0.057 0.000 0.212 293 L C 2.483 179.496 176.870 0.237 0.000 1.075 293 L CA 1.653 56.478 54.840 -0.025 0.000 0.752 293 L CB -0.512 41.585 42.059 0.063 0.000 0.891 293 L HN 0.398 nan 8.230 nan 0.000 0.432 294 N N -0.459 118.344 118.700 0.172 0.000 2.120 294 N HA -0.297 4.409 4.740 -0.057 0.000 0.188 294 N C 1.918 177.519 175.510 0.151 0.000 1.024 294 N CA 1.462 54.630 53.050 0.197 0.000 0.852 294 N CB -0.336 38.240 38.487 0.148 0.000 1.003 294 N HN 0.354 nan 8.380 nan 0.000 0.424 295 Y N 0.377 120.688 120.300 0.019 0.000 2.081 295 Y HA -0.237 4.279 4.550 -0.057 0.000 0.280 295 Y C 2.076 178.021 175.900 0.074 0.000 1.163 295 Y CA 2.023 60.161 58.100 0.064 0.000 1.135 295 Y CB -0.504 37.990 38.460 0.055 0.000 0.970 295 Y HN -0.024 nan 8.280 nan 0.000 0.498 296 V N 0.158 120.238 119.914 0.276 0.000 2.358 296 V HA -0.275 3.811 4.120 -0.057 0.000 0.246 296 V C 2.337 178.489 176.094 0.096 0.000 1.047 296 V CA 1.647 64.061 62.300 0.190 0.000 1.035 296 V CB -0.912 30.994 31.823 0.138 0.000 0.658 296 V HN 0.502 nan 8.190 nan 0.000 0.452 297 L N 0.222 121.534 121.223 0.149 0.000 2.042 297 L HA -0.159 4.146 4.340 -0.057 0.000 0.210 297 L C 2.432 179.282 176.870 -0.034 0.000 1.076 297 L CA 1.982 56.855 54.840 0.055 0.000 0.749 297 L CB -0.751 41.285 42.059 -0.038 0.000 0.893 297 L HN 0.170 nan 8.230 nan 0.000 0.432 298 K N -0.277 120.086 120.400 -0.062 0.000 2.057 298 K HA -0.192 4.094 4.320 -0.057 0.000 0.206 298 K C 2.178 178.691 176.600 -0.146 0.000 1.050 298 K CA 1.614 57.837 56.287 -0.106 0.000 0.935 298 K CB -0.167 32.265 32.500 -0.112 0.000 0.715 298 K HN 0.359 nan 8.250 nan 0.000 0.439 299 K N 0.104 120.368 120.400 -0.227 0.000 2.314 299 K HA 0.029 4.315 4.320 -0.057 0.000 0.198 299 K C 1.546 178.088 176.600 -0.097 0.000 1.045 299 K CA 0.557 56.703 56.287 -0.234 0.000 0.988 299 K CB 0.444 32.657 32.500 -0.479 0.000 0.783 299 K HN -0.126 nan 8.250 nan 0.000 0.484 300 R N -0.977 119.492 120.500 -0.051 0.000 2.573 300 R HA 0.286 4.591 4.340 -0.057 0.000 0.224 300 R C 0.377 176.681 176.300 0.007 0.000 0.904 300 R CA 0.714 56.814 56.100 -0.000 0.000 0.995 300 R CB 0.889 31.213 30.300 0.040 0.000 1.430 300 R HN 0.295 nan 8.270 nan 0.000 0.631 301 G N 0.944 109.746 108.800 0.003 0.000 2.566 301 G HA2 -0.224 3.702 3.960 -0.057 0.000 0.599 301 G HA3 -0.224 3.702 3.960 -0.057 0.000 0.599 301 G C 0.137 175.059 174.900 0.037 0.000 1.292 301 G CA -0.251 44.848 45.100 -0.001 0.000 0.922 301 G HN 0.066 nan 8.290 nan 0.000 0.514 302 L N 0.282 121.512 121.223 0.012 0.000 2.027 302 L HA 0.152 4.458 4.340 -0.057 0.000 0.206 302 L C 2.844 179.790 176.870 0.128 0.000 1.074 302 L CA 2.830 57.695 54.840 0.041 0.000 0.745 302 L CB -0.633 41.405 42.059 -0.035 0.000 0.898 302 L HN 0.712 nan 8.230 nan 0.000 0.433 303 E N -0.433 119.811 120.200 0.074 0.000 2.130 303 E HA -0.251 4.064 4.350 -0.057 0.000 0.196 303 E C 2.287 178.935 176.600 0.080 0.000 0.998 303 E CA 1.467 57.911 56.400 0.074 0.000 0.806 303 E CB -0.288 29.439 29.700 0.044 0.000 0.738 303 E HN 0.501 nan 8.360 nan 0.000 0.459 304 L N -0.152 121.119 121.223 0.080 0.000 2.179 304 L HA -0.085 4.221 4.340 -0.057 0.000 0.208 304 L C 2.384 179.295 176.870 0.069 0.000 1.096 304 L CA 0.358 55.236 54.840 0.063 0.000 0.779 304 L CB -0.325 41.768 42.059 0.057 0.000 0.922 304 L HN 0.062 nan 8.230 nan 0.000 0.443 305 F N 1.090 121.027 119.950 -0.022 0.000 2.087 305 F HA -0.329 4.159 4.527 -0.066 0.000 0.299 305 F C 2.655 178.451 175.800 -0.008 0.000 1.100 305 F CA 1.777 59.757 58.000 -0.034 0.000 1.226 305 F CB -0.144 38.827 39.000 -0.049 0.000 0.983 305 F HN -0.118 nan 8.300 nan 0.000 0.479 306 R N 0.168 120.728 120.500 0.100 0.000 2.092 306 R HA -0.164 4.141 4.340 -0.057 0.000 0.231 306 R C 2.381 178.677 176.300 -0.007 0.000 1.119 306 R CA 1.649 57.779 56.100 0.050 0.000 0.970 306 R CB -0.372 30.014 30.300 0.144 0.000 0.864 306 R HN 0.339 nan 8.270 nan 0.000 0.440 307 K N 0.749 121.141 120.400 -0.013 0.000 2.057 307 K HA -0.145 4.140 4.320 -0.057 0.000 0.206 307 K C 2.010 178.560 176.600 -0.084 0.000 1.050 307 K CA 1.019 57.286 56.287 -0.035 0.000 0.935 307 K CB -0.106 32.385 32.500 -0.016 0.000 0.715 307 K HN 0.029 nan 8.250 nan 0.000 0.439 308 L N 0.753 121.898 121.223 -0.130 0.000 2.083 308 L HA -0.080 4.225 4.340 -0.057 0.000 0.209 308 L C 1.996 178.750 176.870 -0.192 0.000 1.083 308 L CA 1.505 56.230 54.840 -0.192 0.000 0.752 308 L CB -0.759 41.124 42.059 -0.292 0.000 0.899 308 L HN 0.233 nan 8.230 nan 0.000 0.433 309 F N 0.586 120.281 119.950 -0.425 0.000 2.091 309 F HA -0.257 4.232 4.527 -0.064 0.000 0.299 309 F C 2.206 177.851 175.800 -0.258 0.000 1.103 309 F CA 2.061 59.819 58.000 -0.404 0.000 1.228 309 F CB -0.451 38.252 39.000 -0.495 0.000 0.984 309 F HN 0.121 nan 8.300 nan 0.000 0.477 310 I N -0.410 120.009 120.570 -0.253 0.000 2.493 310 I HA -0.213 3.923 4.170 -0.057 0.000 0.254 310 I C 2.048 178.023 176.117 -0.236 0.000 1.160 310 I CA 1.227 62.361 61.300 -0.277 0.000 1.445 310 I CB -0.564 37.361 38.000 -0.125 0.000 1.086 310 I HN 0.194 nan 8.210 nan 0.000 0.433 311 E N 0.986 121.073 120.200 -0.188 0.000 2.122 311 E HA -0.037 4.278 4.350 -0.057 0.000 0.190 311 E C 2.141 178.647 176.600 -0.156 0.000 0.977 311 E CA 0.555 56.870 56.400 -0.141 0.000 0.820 311 E CB 0.037 29.676 29.700 -0.101 0.000 0.770 311 E HN 0.419 nan 8.360 nan 0.000 0.462 312 L N 0.482 121.583 121.223 -0.204 0.000 2.651 312 L HA -0.115 4.191 4.340 -0.057 0.000 0.236 312 L C 2.105 178.852 176.870 -0.205 0.000 1.173 312 L CA 0.600 55.326 54.840 -0.189 0.000 0.843 312 L CB -0.348 41.583 42.059 -0.213 0.000 0.964 312 L HN 0.245 nan 8.230 nan 0.000 0.454 313 G N -0.539 108.120 108.800 -0.234 0.000 2.453 313 G HA2 -0.227 3.698 3.960 -0.057 0.000 0.215 313 G HA3 -0.227 3.698 3.960 -0.057 0.000 0.215 313 G C 1.218 176.040 174.900 -0.130 0.000 1.147 313 G CA 0.041 44.998 45.100 -0.239 0.000 0.802 313 G HN 0.293 nan 8.290 nan 0.000 0.535 314 N N 1.014 119.657 118.700 -0.095 0.000 2.413 314 N HA 0.070 4.775 4.740 -0.057 0.000 0.207 314 N C -0.166 175.322 175.510 -0.037 0.000 1.206 314 N CA -0.012 53.004 53.050 -0.056 0.000 0.832 314 N CB -0.024 38.435 38.487 -0.046 0.000 1.037 314 N HN 0.404 nan 8.380 nan 0.000 0.467 315 E N -1.532 118.643 120.200 -0.042 0.000 2.227 315 E HA 0.386 4.701 4.350 -0.057 0.000 0.268 315 E C -0.166 176.439 176.600 0.008 0.000 0.907 315 E CA -1.090 55.302 56.400 -0.012 0.000 0.786 315 E CB 1.286 30.980 29.700 -0.009 0.000 1.191 315 E HN 0.183 nan 8.360 nan 0.000 0.411 316 G N 1.742 110.569 108.800 0.045 0.000 2.635 316 G HA2 0.145 4.070 3.960 -0.057 0.000 0.289 316 G HA3 0.145 4.070 3.960 -0.057 0.000 0.289 316 G C 0.405 175.386 174.900 0.135 0.000 0.705 316 G CA -0.143 45.020 45.100 0.105 0.000 2.034 316 G HN 0.240 nan 8.290 nan 0.000 0.519 317 V N 2.301 122.286 119.914 0.118 0.000 2.530 317 V HA 0.762 4.848 4.120 -0.057 0.000 0.282 317 V C 0.953 177.202 176.094 0.257 0.000 1.048 317 V CA -0.307 62.036 62.300 0.072 0.000 0.997 317 V CB 0.778 32.521 31.823 -0.133 0.000 0.987 317 V HN 0.517 nan 8.190 nan 0.000 0.477 318 G N 4.595 113.488 108.800 0.156 0.000 2.684 318 G HA2 0.372 4.298 3.960 -0.057 0.000 0.255 318 G HA3 0.372 4.298 3.960 -0.057 0.000 0.255 318 G C -1.518 173.433 174.900 0.086 0.000 1.219 318 G CA -0.562 44.575 45.100 0.062 0.000 0.901 318 G HN 0.669 nan 8.290 nan 0.000 0.548 319 P HA -0.133 nan 4.420 nan 0.000 0.216 319 P C 1.196 178.565 177.300 0.114 0.000 1.153 319 P CA 1.414 64.469 63.100 -0.074 0.000 0.858 319 P CB -0.015 31.530 31.700 -0.258 0.000 0.789 320 H N -1.616 117.529 119.070 0.124 0.000 2.422 320 H HA -0.069 4.458 4.556 -0.049 0.000 0.298 320 H C 1.737 177.144 175.328 0.132 0.000 1.098 320 H CA 0.990 57.173 56.048 0.226 0.000 1.315 320 H CB -0.831 29.088 29.762 0.262 0.000 1.382 320 H HN -0.051 nan 8.280 nan 0.000 0.523 321 V N -0.224 119.780 119.914 0.152 0.000 2.591 321 V HA -0.166 3.919 4.120 -0.057 0.000 0.249 321 V C 1.633 177.658 176.094 -0.114 0.000 1.053 321 V CA 1.296 63.574 62.300 -0.037 0.000 1.068 321 V CB -0.467 31.295 31.823 -0.102 0.000 0.689 321 V HN 0.309 nan 8.190 nan 0.000 0.462 322 F N -0.009 119.928 119.950 -0.021 0.000 2.113 322 F HA -0.056 4.441 4.527 -0.051 0.000 0.297 322 F C 2.161 177.667 175.800 -0.490 0.000 1.103 322 F CA 1.557 59.457 58.000 -0.167 0.000 1.248 322 F CB -0.518 38.426 39.000 -0.093 0.000 0.999 322 F HN 0.050 nan 8.300 nan 0.000 0.475 323 I N -1.109 119.308 120.570 -0.256 0.000 2.226 323 I HA -0.335 3.801 4.170 -0.057 0.000 0.245 323 I C 2.395 178.107 176.117 -0.675 0.000 1.100 323 I CA 1.511 62.419 61.300 -0.653 0.000 1.374 323 I CB -0.666 37.200 38.000 -0.222 0.000 1.057 323 I HN 0.149 nan 8.210 nan 0.000 0.413 324 Y N 1.285 121.301 120.300 -0.473 0.000 2.128 324 Y HA -0.323 4.209 4.550 -0.030 0.000 0.284 324 Y C 2.686 178.353 175.900 -0.387 0.000 1.154 324 Y CA 1.606 59.324 58.100 -0.637 0.000 1.149 324 Y CB -0.564 37.260 38.460 -1.060 0.000 0.976 324 Y HN 0.166 nan 8.280 nan 0.000 0.505 325 C N 0.520 119.497 119.300 -0.538 0.000 2.435 325 C HA -0.054 4.371 4.460 -0.057 0.000 0.279 325 C C 3.061 177.764 174.990 -0.478 0.000 1.321 325 C CA 1.013 59.705 59.018 -0.543 0.000 1.752 325 C CB -1.791 25.412 27.740 -0.896 0.000 1.959 325 C HN 0.757 nan 8.230 nan 0.000 0.500 326 A N 0.076 122.533 122.820 -0.606 0.000 1.930 326 A HA -0.079 4.206 4.320 -0.057 0.000 0.217 326 A C 1.816 179.240 177.584 -0.266 0.000 1.175 326 A CA 1.444 53.127 52.037 -0.590 0.000 0.627 326 A CB -0.626 17.615 19.000 -1.265 0.000 0.815 326 A HN 0.461 nan 8.150 nan 0.000 0.443 327 F N 0.187 119.932 119.950 -0.342 0.000 2.146 327 F HA -0.073 4.418 4.527 -0.061 0.000 0.298 327 F C 2.222 178.024 175.800 0.003 0.000 1.096 327 F CA 0.021 58.015 58.000 -0.009 0.000 1.275 327 F CB -0.757 38.320 39.000 0.128 0.000 1.008 327 F HN 0.095 nan 8.300 nan 0.000 0.480 328 I N 0.118 120.608 120.570 -0.134 0.000 2.264 328 I HA -0.226 3.909 4.170 -0.057 0.000 0.248 328 I C 2.263 178.265 176.117 -0.193 0.000 1.111 328 I CA 1.327 62.454 61.300 -0.289 0.000 1.382 328 I CB -1.130 36.429 38.000 -0.735 0.000 1.060 328 I HN 0.180 nan 8.210 nan 0.000 0.418 329 E N -0.345 119.768 120.200 -0.145 0.000 2.072 329 E HA -0.212 4.103 4.350 -0.057 0.000 0.190 329 E C 2.160 178.753 176.600 -0.012 0.000 0.982 329 E CA 0.889 57.237 56.400 -0.086 0.000 0.803 329 E CB -0.428 29.250 29.700 -0.036 0.000 0.755 329 E HN 0.482 nan 8.360 nan 0.000 0.453 330 Y N 0.842 121.107 120.300 -0.058 0.000 2.070 330 Y HA -0.290 4.224 4.550 -0.059 0.000 0.280 330 Y C 2.010 177.754 175.900 -0.261 0.000 1.148 330 Y CA 1.737 59.772 58.100 -0.107 0.000 1.125 330 Y CB -0.701 37.746 38.460 -0.022 0.000 0.975 330 Y HN 0.011 nan 8.280 nan 0.000 0.492 331 Y N -0.567 119.663 120.300 -0.117 0.000 2.439 331 Y HA 0.006 4.522 4.550 -0.058 0.000 0.292 331 Y C 2.437 178.208 175.900 -0.215 0.000 1.130 331 Y CA 0.856 58.824 58.100 -0.219 0.000 1.254 331 Y CB -0.720 37.700 38.460 -0.066 0.000 1.000 331 Y HN 0.250 nan 8.280 nan 0.000 0.554 332 A N -0.716 122.040 122.820 -0.106 0.000 1.943 332 A HA -0.059 4.226 4.320 -0.057 0.000 0.213 332 A C 2.191 179.693 177.584 -0.137 0.000 1.181 332 A CA 1.761 53.723 52.037 -0.125 0.000 0.653 332 A CB -0.746 18.149 19.000 -0.174 0.000 0.833 332 A HN 0.400 nan 8.150 nan 0.000 0.451 333 T N -5.952 108.509 114.554 -0.156 0.000 2.978 333 T HA 0.410 4.725 4.350 -0.057 0.000 0.248 333 T C 1.524 176.131 174.700 -0.155 0.000 1.018 333 T CA 1.206 63.234 62.100 -0.120 0.000 1.026 333 T CB 0.261 69.087 68.868 -0.069 0.000 1.032 333 T HN 1.673 nan 8.240 nan 0.000 0.485 334 G N 1.249 109.872 108.800 -0.294 0.000 2.184 334 G HA2 -0.284 3.641 3.960 -0.057 0.000 0.264 334 G HA3 -0.284 3.641 3.960 -0.057 0.000 0.264 334 G C 0.258 175.129 174.900 -0.049 0.000 0.975 334 G CA 0.461 45.365 45.100 -0.327 0.000 0.642 334 G HN 0.932 nan 8.290 nan 0.000 0.536 335 S N -0.320 115.400 115.700 0.033 0.000 2.549 335 S HA 0.393 4.828 4.470 -0.057 0.000 0.286 335 S C 1.780 176.570 174.600 0.316 0.000 1.314 335 S CA 0.431 58.716 58.200 0.140 0.000 1.062 335 S CB 0.563 63.831 63.200 0.113 0.000 0.865 335 S HN 0.463 nan 8.310 nan 0.000 0.498 336 R N 3.150 123.809 120.500 0.264 0.000 2.128 336 R HA 0.091 4.396 4.340 -0.057 0.000 0.211 336 R C 2.471 178.939 176.300 0.280 0.000 1.067 336 R CA 0.975 57.242 56.100 0.279 0.000 1.010 336 R CB -0.488 29.905 30.300 0.155 0.000 0.922 336 R HN 0.715 nan 8.270 nan 0.000 0.457 337 A N 0.830 123.766 122.820 0.192 0.000 1.883 337 A HA -0.171 4.115 4.320 -0.057 0.000 0.217 337 A C 2.134 179.865 177.584 0.245 0.000 1.186 337 A CA 2.034 54.177 52.037 0.177 0.000 0.624 337 A CB -0.896 18.165 19.000 0.102 0.000 0.822 337 A HN 0.211 nan 8.150 nan 0.000 0.444 338 T N 0.342 115.017 114.554 0.202 0.000 2.701 338 T HA -0.064 4.252 4.350 -0.057 0.000 0.263 338 T C -0.262 174.541 174.700 0.172 0.000 1.040 338 T CA 1.671 63.872 62.100 0.168 0.000 1.147 338 T CB -1.068 67.870 68.868 0.117 0.000 0.865 338 T HN 0.458 nan 8.240 nan 0.000 0.426 339 P HA -0.120 nan 4.420 nan 0.000 0.218 339 P C 1.167 178.622 177.300 0.258 0.000 1.148 339 P CA 1.146 64.317 63.100 0.119 0.000 0.822 339 P CB -0.207 31.595 31.700 0.170 0.000 0.784 340 Y N 1.664 122.158 120.300 0.323 0.000 2.165 340 Y HA -0.198 4.318 4.550 -0.057 0.000 0.286 340 Y C 2.148 178.166 175.900 0.196 0.000 1.155 340 Y CA 1.826 60.160 58.100 0.389 0.000 1.164 340 Y CB -0.817 37.864 38.460 0.369 0.000 0.978 340 Y HN -0.076 nan 8.280 nan 0.000 0.513 341 N N 0.154 119.069 118.700 0.358 0.000 2.216 341 N HA -0.150 4.555 4.740 -0.057 0.000 0.183 341 N C 1.840 177.391 175.510 0.069 0.000 1.017 341 N CA 1.693 54.878 53.050 0.225 0.000 0.861 341 N CB -0.128 38.502 38.487 0.237 0.000 0.986 341 N HN 0.422 nan 8.380 nan 0.000 0.428 342 I N 0.370 120.951 120.570 0.018 0.000 2.252 342 I HA -0.220 3.915 4.170 -0.057 0.000 0.245 342 I C 1.881 177.895 176.117 -0.171 0.000 1.102 342 I CA 1.148 62.437 61.300 -0.019 0.000 1.385 342 I CB -0.367 37.557 38.000 -0.128 0.000 1.064 342 I HN -0.017 nan 8.210 nan 0.000 0.414 343 F N 0.969 120.636 119.950 -0.471 0.000 2.134 343 F HA -0.239 4.256 4.527 -0.054 0.000 0.299 343 F C 2.820 178.139 175.800 -0.802 0.000 1.097 343 F CA 1.539 59.012 58.000 -0.878 0.000 1.264 343 F CB -0.278 37.560 39.000 -1.937 0.000 1.001 343 F HN -0.029 nan 8.300 nan 0.000 0.479 344 S N -0.411 115.007 115.700 -0.470 0.000 2.348 344 S HA -0.200 4.236 4.470 -0.057 0.000 0.221 344 S C 2.193 176.706 174.600 -0.145 0.000 1.033 344 S CA 1.489 59.567 58.200 -0.202 0.000 1.010 344 S CB -0.562 62.585 63.200 -0.088 0.000 0.891 344 S HN 0.271 nan 8.310 nan 0.000 0.442 345 S N 1.234 116.865 115.700 -0.115 0.000 2.372 345 S HA -0.151 4.285 4.470 -0.057 0.000 0.227 345 S C 2.186 176.542 174.600 -0.406 0.000 1.044 345 S CA 1.373 59.497 58.200 -0.125 0.000 1.050 345 S CB -1.084 62.145 63.200 0.049 0.000 0.901 345 S HN 0.680 nan 8.310 nan 0.000 0.447 346 G N 1.033 109.392 108.800 -0.734 0.000 2.432 346 G HA2 -0.148 3.777 3.960 -0.057 0.000 0.219 346 G HA3 -0.148 3.777 3.960 -0.057 0.000 0.219 346 G C 1.345 175.884 174.900 -0.602 0.000 1.135 346 G CA 0.729 44.969 45.100 -1.434 0.000 0.767 346 G HN 0.402 nan 8.290 nan 0.000 0.550 347 L N 0.389 121.422 121.223 -0.316 0.000 2.156 347 L HA 0.226 4.532 4.340 -0.057 0.000 0.208 347 L C 2.680 179.475 176.870 -0.125 0.000 1.095 347 L CA 1.040 55.801 54.840 -0.132 0.000 0.770 347 L CB -0.418 41.623 42.059 -0.031 0.000 0.914 347 L HN 0.202 nan 8.230 nan 0.000 0.439 348 L N -0.717 120.415 121.223 -0.152 0.000 2.012 348 L HA -0.236 4.070 4.340 -0.057 0.000 0.210 348 L C 2.581 179.343 176.870 -0.181 0.000 1.073 348 L CA 1.285 56.048 54.840 -0.129 0.000 0.748 348 L CB -0.836 41.163 42.059 -0.099 0.000 0.891 348 L HN 0.162 nan 8.230 nan 0.000 0.431 349 K N -0.789 119.437 120.400 -0.290 0.000 2.097 349 K HA -0.041 4.245 4.320 -0.057 0.000 0.205 349 K C 0.538 176.788 176.600 -0.583 0.000 1.050 349 K CA 1.180 57.214 56.287 -0.422 0.000 0.938 349 K CB -0.199 32.015 32.500 -0.476 0.000 0.718 349 K HN 0.426 nan 8.250 nan 0.000 0.442 350 H N 0.339 119.329 119.070 -0.134 0.000 2.348 350 H HA 0.171 4.694 4.556 -0.056 0.000 0.232 350 H C -1.915 173.375 175.328 -0.064 0.000 1.419 350 H CA -1.702 54.303 56.048 -0.071 0.000 1.416 350 H CB 1.208 30.937 29.762 -0.055 0.000 1.510 350 H HN -0.006 nan 8.280 nan 0.000 0.507 351 P HA -0.056 nan 4.420 nan 0.000 0.223 351 P C 0.587 177.891 177.300 0.008 0.000 1.151 351 P CA 0.874 63.968 63.100 -0.011 0.000 0.787 351 P CB 0.613 32.297 31.700 -0.026 0.000 0.788 352 D N -1.022 119.396 120.400 0.029 0.000 2.388 352 D HA 0.053 4.658 4.640 -0.057 0.000 0.221 352 D C 0.089 176.411 176.300 0.037 0.000 1.133 352 D CA 0.259 54.276 54.000 0.027 0.000 0.831 352 D CB 0.072 40.889 40.800 0.028 0.000 0.962 352 D HN 0.024 nan 8.370 nan 0.000 0.502 353 S N 0.270 115.999 115.700 0.048 0.000 2.409 353 S HA 0.118 4.553 4.470 -0.057 0.000 0.308 353 S C 1.422 176.034 174.600 0.019 0.000 1.080 353 S CA -0.367 57.853 58.200 0.033 0.000 1.081 353 S CB 0.639 63.856 63.200 0.028 0.000 1.009 353 S HN -0.024 nan 8.310 nan 0.000 0.502 354 T N 5.860 120.423 114.554 0.015 0.000 2.788 354 T HA -0.116 4.199 4.350 -0.057 0.000 0.268 354 T C 1.775 176.490 174.700 0.025 0.000 1.044 354 T CA 1.370 63.480 62.100 0.016 0.000 1.139 354 T CB -0.338 68.540 68.868 0.017 0.000 0.867 354 T HN 0.582 nan 8.240 nan 0.000 0.454 355 L N 1.025 122.254 121.223 0.010 0.000 1.997 355 L HA -0.104 4.201 4.340 -0.057 0.000 0.216 355 L C 2.146 179.033 176.870 0.027 0.000 1.074 355 L CA 1.750 56.587 54.840 -0.004 0.000 0.763 355 L CB -0.857 41.147 42.059 -0.092 0.000 0.890 355 L HN 0.166 nan 8.230 nan 0.000 0.434 356 L N -0.667 120.571 121.223 0.025 0.000 2.093 356 L HA -0.157 4.149 4.340 -0.057 0.000 0.208 356 L C 2.479 179.436 176.870 0.145 0.000 1.085 356 L CA 1.687 56.584 54.840 0.094 0.000 0.755 356 L CB -0.759 41.331 42.059 0.052 0.000 0.904 356 L HN 0.291 nan 8.230 nan 0.000 0.435 357 K N -0.661 119.799 120.400 0.099 0.000 2.032 357 K HA -0.246 4.040 4.320 -0.057 0.000 0.209 357 K C 2.036 178.704 176.600 0.112 0.000 1.048 357 K CA 1.854 58.197 56.287 0.093 0.000 0.927 357 K CB -0.173 32.338 32.500 0.018 0.000 0.712 357 K HN 0.405 nan 8.250 nan 0.000 0.441 358 E N 0.834 121.098 120.200 0.106 0.000 2.072 358 E HA -0.183 4.133 4.350 -0.057 0.000 0.191 358 E C 1.816 178.522 176.600 0.178 0.000 0.985 358 E CA 0.977 57.467 56.400 0.150 0.000 0.801 358 E CB 0.257 30.028 29.700 0.118 0.000 0.750 358 E HN 0.167 nan 8.360 nan 0.000 0.452 359 E N 0.066 120.366 120.200 0.168 0.000 2.152 359 E HA -0.139 4.177 4.350 -0.057 0.000 0.192 359 E C 1.801 178.470 176.600 0.114 0.000 0.983 359 E CA 0.426 56.960 56.400 0.222 0.000 0.818 359 E CB -0.274 29.592 29.700 0.278 0.000 0.758 359 E HN 0.313 nan 8.360 nan 0.000 0.467 360 F N 1.071 120.823 119.950 -0.329 0.000 2.084 360 F HA -0.159 4.335 4.527 -0.055 0.000 0.296 360 F C 2.139 177.734 175.800 -0.341 0.000 1.111 360 F CA 0.668 58.117 58.000 -0.917 0.000 1.224 360 F CB -0.931 37.695 39.000 -0.624 0.000 0.991 360 F HN -0.029 nan 8.300 nan 0.000 0.471 361 F N 0.775 120.625 119.950 -0.167 0.000 2.134 361 F HA -0.175 4.317 4.527 -0.058 0.000 0.299 361 F C 1.981 177.712 175.800 -0.116 0.000 1.097 361 F CA 1.758 59.632 58.000 -0.211 0.000 1.264 361 F CB -0.678 38.245 39.000 -0.128 0.000 1.001 361 F HN -0.037 nan 8.300 nan 0.000 0.479 362 L N -1.196 119.890 121.223 -0.228 0.000 2.240 362 L HA -0.120 4.186 4.340 -0.057 0.000 0.211 362 L C 2.350 179.111 176.870 -0.181 0.000 1.106 362 L CA 0.792 55.454 54.840 -0.296 0.000 0.793 362 L CB -0.811 41.240 42.059 -0.013 0.000 0.927 362 L HN 0.234 nan 8.230 nan 0.000 0.446 363 F N 1.014 120.883 119.950 -0.135 0.000 2.102 363 F HA -0.214 4.280 4.527 -0.054 0.000 0.298 363 F C 2.131 177.825 175.800 -0.178 0.000 1.105 363 F CA 1.591 59.572 58.000 -0.033 0.000 1.239 363 F CB -0.210 38.880 39.000 0.149 0.000 0.991 363 F HN -0.139 nan 8.300 nan 0.000 0.474 364 L N -0.393 120.636 121.223 -0.322 0.000 2.083 364 L HA -0.191 4.115 4.340 -0.057 0.000 0.209 364 L C 2.424 178.966 176.870 -0.547 0.000 1.083 364 L CA 0.948 55.511 54.840 -0.462 0.000 0.752 364 L CB -0.759 41.138 42.059 -0.270 0.000 0.899 364 L HN 0.281 nan 8.230 nan 0.000 0.433 365 L N 0.477 121.299 121.223 -0.668 0.000 2.093 365 L HA -0.173 4.132 4.340 -0.057 0.000 0.208 365 L C 2.856 179.476 176.870 -0.417 0.000 1.085 365 L CA 1.538 55.972 54.840 -0.677 0.000 0.755 365 L CB -0.425 41.056 42.059 -0.963 0.000 0.904 365 L HN 0.229 nan 8.230 nan 0.000 0.435 366 R N 0.488 120.766 120.500 -0.369 0.000 2.090 366 R HA -0.100 4.205 4.340 -0.057 0.000 0.228 366 R C 2.117 178.279 176.300 -0.231 0.000 1.110 366 R CA 1.912 57.877 56.100 -0.223 0.000 0.973 366 R CB -1.089 29.126 30.300 -0.141 0.000 0.869 366 R HN 0.579 nan 8.270 nan 0.000 0.440 367 I N -2.521 117.798 120.570 -0.419 0.000 3.111 367 I HA 0.400 4.536 4.170 -0.057 0.000 0.272 367 I C 0.984 176.956 176.117 -0.242 0.000 1.268 367 I CA 0.747 61.811 61.300 -0.394 0.000 1.467 367 I CB 0.372 37.882 38.000 -0.817 0.000 1.087 367 I HN 0.374 nan 8.210 nan 0.000 0.467 368 G N 1.499 110.162 108.800 -0.228 0.000 2.138 368 G HA2 -0.269 3.656 3.960 -0.057 0.000 0.193 368 G HA3 -0.269 3.656 3.960 -0.057 0.000 0.193 368 G C -0.165 174.665 174.900 -0.117 0.000 0.998 368 G CA 0.149 45.184 45.100 -0.109 0.000 0.668 368 G HN 0.516 nan 8.290 nan 0.000 0.516 369 D N 0.696 120.978 120.400 -0.197 0.000 2.631 369 D HA 0.353 4.958 4.640 -0.057 0.000 0.227 369 D C 1.427 177.640 176.300 -0.145 0.000 1.146 369 D CA 0.056 53.970 54.000 -0.144 0.000 1.009 369 D CB 0.091 40.802 40.800 -0.147 0.000 1.057 369 D HN 0.492 nan 8.370 nan 0.000 0.509 370 E N 1.288 121.426 120.200 -0.104 0.000 2.038 370 E HA -0.222 4.093 4.350 -0.057 0.000 0.195 370 E C 1.187 177.744 176.600 -0.071 0.000 1.000 370 E CA 1.063 57.401 56.400 -0.103 0.000 0.803 370 E CB 0.312 30.032 29.700 0.034 0.000 0.750 370 E HN 0.394 nan 8.360 nan 0.000 0.448 371 E N 0.475 120.655 120.200 -0.034 0.000 2.077 371 E HA -0.176 4.140 4.350 -0.057 0.000 0.193 371 E C 1.920 178.510 176.600 -0.017 0.000 0.989 371 E CA 0.840 57.230 56.400 -0.018 0.000 0.800 371 E CB -0.339 29.351 29.700 -0.016 0.000 0.746 371 E HN 0.320 nan 8.360 nan 0.000 0.452 372 N N 1.052 119.737 118.700 -0.025 0.000 2.142 372 N HA -0.101 4.605 4.740 -0.057 0.000 0.186 372 N C 1.830 177.351 175.510 0.017 0.000 1.023 372 N CA 1.310 54.371 53.050 0.019 0.000 0.852 372 N CB -0.418 38.100 38.487 0.053 0.000 0.998 372 N HN 0.138 nan 8.380 nan 0.000 0.424 373 A N 1.729 124.517 122.820 -0.053 0.000 1.892 373 A HA -0.167 4.118 4.320 -0.057 0.000 0.218 373 A C 2.296 179.951 177.584 0.118 0.000 1.188 373 A CA 1.489 53.499 52.037 -0.045 0.000 0.631 373 A CB -0.511 18.318 19.000 -0.285 0.000 0.822 373 A HN 0.261 nan 8.150 nan 0.000 0.447 374 R N -0.771 119.752 120.500 0.038 0.000 2.075 374 R HA -0.017 4.289 4.340 -0.057 0.000 0.232 374 R C 2.517 178.859 176.300 0.070 0.000 1.126 374 R CA 1.151 57.282 56.100 0.051 0.000 0.963 374 R CB -0.477 29.834 30.300 0.017 0.000 0.858 374 R HN 0.515 nan 8.270 nan 0.000 0.435 375 A N 1.205 124.052 122.820 0.045 0.000 1.933 375 A HA -0.169 4.116 4.320 -0.057 0.000 0.218 375 A C 2.078 179.672 177.584 0.017 0.000 1.175 375 A CA 1.154 53.213 52.037 0.037 0.000 0.628 375 A CB -0.442 18.583 19.000 0.042 0.000 0.814 375 A HN 0.250 nan 8.150 nan 0.000 0.444 376 L N -1.764 119.460 121.223 0.001 0.000 2.027 376 L HA -0.040 4.266 4.340 -0.057 0.000 0.206 376 L C 2.197 178.996 176.870 -0.119 0.000 1.074 376 L CA 2.172 56.957 54.840 -0.092 0.000 0.745 376 L CB -0.750 41.143 42.059 -0.277 0.000 0.898 376 L HN 0.396 nan 8.230 nan 0.000 0.433 377 F N 0.717 120.490 119.950 -0.295 0.000 2.115 377 F HA -0.326 4.167 4.527 -0.058 0.000 0.300 377 F C 2.337 177.900 175.800 -0.396 0.000 1.092 377 F CA 2.206 59.877 58.000 -0.548 0.000 1.245 377 F CB -0.226 38.359 39.000 -0.693 0.000 0.995 377 F HN 0.073 nan 8.300 nan 0.000 0.481 378 K N -0.263 120.079 120.400 -0.097 0.000 2.103 378 K HA -0.174 4.111 4.320 -0.057 0.000 0.207 378 K C 2.041 178.540 176.600 -0.169 0.000 1.048 378 K CA 1.802 58.019 56.287 -0.117 0.000 0.930 378 K CB -0.203 32.291 32.500 -0.010 0.000 0.716 378 K HN 0.311 nan 8.250 nan 0.000 0.444 379 R N 0.169 120.580 120.500 -0.149 0.000 2.200 379 R HA 0.113 4.419 4.340 -0.057 0.000 0.208 379 R C 0.536 176.733 176.300 -0.172 0.000 1.033 379 R CA 0.305 56.329 56.100 -0.127 0.000 1.000 379 R CB -0.003 30.250 30.300 -0.078 0.000 0.906 379 R HN 0.075 nan 8.270 nan 0.000 0.462 380 L N 0.884 121.943 121.223 -0.272 0.000 2.358 380 L HA 0.257 4.563 4.340 -0.057 0.000 0.268 380 L C 0.270 176.930 176.870 -0.350 0.000 1.032 380 L CA -0.876 53.799 54.840 -0.274 0.000 0.805 380 L CB 1.349 43.237 42.059 -0.286 0.000 1.253 380 L HN 0.023 nan 8.230 nan 0.000 0.452 381 E N 1.102 121.153 120.200 -0.247 0.000 2.349 381 E HA 0.354 4.670 4.350 -0.057 0.000 0.262 381 E C -1.108 175.315 176.600 -0.295 0.000 1.088 381 E CA -0.563 55.700 56.400 -0.228 0.000 0.899 381 E CB 1.022 30.653 29.700 -0.115 0.000 1.044 381 E HN 0.370 nan 8.360 nan 0.000 0.420 382 K N 0.833 121.067 120.400 -0.277 0.000 2.464 382 K HA 0.271 4.556 4.320 -0.057 0.000 0.253 382 K C -0.532 176.028 176.600 -0.066 0.000 0.933 382 K CA -0.671 55.407 56.287 -0.350 0.000 0.801 382 K CB 2.020 33.959 32.500 -0.935 0.000 1.271 382 K HN 0.589 nan 8.250 nan 0.000 0.430 383 T N -1.511 113.033 114.554 -0.017 0.000 2.816 383 T HA 0.108 4.423 4.350 -0.057 0.000 0.282 383 T C 1.122 175.944 174.700 0.203 0.000 0.993 383 T CA -0.610 61.543 62.100 0.089 0.000 0.994 383 T CB 1.230 70.143 68.868 0.075 0.000 1.025 383 T HN 0.387 nan 8.240 nan 0.000 0.529 384 S N -0.076 115.750 115.700 0.210 0.000 2.382 384 S HA -0.107 4.328 4.470 -0.057 0.000 0.228 384 S C 2.021 176.766 174.600 0.241 0.000 1.027 384 S CA 0.899 59.246 58.200 0.245 0.000 0.991 384 S CB -0.454 62.830 63.200 0.140 0.000 0.823 384 S HN 0.730 nan 8.310 nan 0.000 0.469 385 R N 0.648 121.256 120.500 0.180 0.000 2.092 385 R HA 0.021 4.327 4.340 -0.057 0.000 0.231 385 R C 2.237 178.671 176.300 0.223 0.000 1.119 385 R CA 1.172 57.376 56.100 0.174 0.000 0.970 385 R CB -0.243 30.139 30.300 0.137 0.000 0.864 385 R HN 0.400 nan 8.270 nan 0.000 0.440 386 M N -1.062 118.667 119.600 0.214 0.000 2.077 386 M HA -0.182 4.264 4.480 -0.057 0.000 0.261 386 M C 1.892 178.355 176.300 0.272 0.000 1.070 386 M CA 1.904 57.345 55.300 0.234 0.000 1.125 386 M CB -0.487 32.111 32.600 -0.003 0.000 1.339 386 M HN 0.198 nan 8.290 nan 0.000 0.409 387 W N 1.360 122.804 121.300 0.239 0.000 2.301 387 W HA -0.295 4.331 4.660 -0.057 0.000 0.325 387 W C 2.132 178.742 176.519 0.152 0.000 1.250 387 W CA 1.152 58.639 57.345 0.236 0.000 1.261 387 W CB -0.564 28.972 29.460 0.127 0.000 1.157 387 W HN 0.260 nan 8.180 nan 0.000 0.473 388 D N -0.573 120.052 120.400 0.374 0.000 2.144 388 D HA -0.143 4.462 4.640 -0.057 0.000 0.199 388 D C 2.136 178.568 176.300 0.220 0.000 0.984 388 D CA 1.752 55.899 54.000 0.245 0.000 0.834 388 D CB -0.829 40.078 40.800 0.178 0.000 0.955 388 D HN 0.067 nan 8.370 nan 0.000 0.465 389 S N 0.425 116.266 115.700 0.236 0.000 2.368 389 S HA -0.150 4.285 4.470 -0.057 0.000 0.224 389 S C 1.861 176.591 174.600 0.217 0.000 1.029 389 S CA 0.880 59.208 58.200 0.214 0.000 0.988 389 S CB -0.131 63.200 63.200 0.219 0.000 0.838 389 S HN 0.158 nan 8.310 nan 0.000 0.462 390 M N 1.639 121.355 119.600 0.193 0.000 2.132 390 M HA 0.097 4.542 4.480 -0.057 0.000 0.263 390 M C 1.714 178.089 176.300 0.125 0.000 1.065 390 M CA 1.387 56.688 55.300 0.001 0.000 1.122 390 M CB -0.559 31.588 32.600 -0.755 0.000 1.365 390 M HN 0.232 nan 8.290 nan 0.000 0.411 391 I N -0.262 120.429 120.570 0.202 0.000 2.226 391 I HA -0.266 3.869 4.170 -0.057 0.000 0.245 391 I C 2.315 178.663 176.117 0.384 0.000 1.100 391 I CA 1.595 63.067 61.300 0.287 0.000 1.374 391 I CB -0.447 37.683 38.000 0.217 0.000 1.057 391 I HN 0.363 nan 8.210 nan 0.000 0.413 392 E N 0.508 120.879 120.200 0.286 0.000 2.047 392 E HA -0.276 4.039 4.350 -0.057 0.000 0.191 392 E C 2.144 178.898 176.600 0.257 0.000 0.987 392 E CA 1.441 57.986 56.400 0.242 0.000 0.799 392 E CB -0.449 29.348 29.700 0.161 0.000 0.752 392 E HN 0.452 nan 8.360 nan 0.000 0.449 393 Y N 1.101 121.470 120.300 0.115 0.000 2.053 393 Y HA -0.303 4.212 4.550 -0.057 0.000 0.277 393 Y C 2.313 178.267 175.900 0.090 0.000 1.159 393 Y CA 2.495 60.637 58.100 0.069 0.000 1.125 393 Y CB -0.423 38.045 38.460 0.014 0.000 0.969 393 Y HN 0.138 nan 8.280 nan 0.000 0.492 394 E N 0.013 120.417 120.200 0.341 0.000 2.065 394 E HA -0.314 4.002 4.350 -0.057 0.000 0.201 394 E C 2.068 178.767 176.600 0.165 0.000 1.016 394 E CA 2.002 58.551 56.400 0.249 0.000 0.818 394 E CB -0.999 28.894 29.700 0.320 0.000 0.749 394 E HN 0.551 nan 8.360 nan 0.000 0.453 395 F N -0.038 119.962 119.950 0.084 0.000 2.120 395 F HA -0.239 4.254 4.527 -0.058 0.000 0.300 395 F C 2.249 177.932 175.800 -0.195 0.000 1.095 395 F CA 1.933 59.804 58.000 -0.214 0.000 1.249 395 F CB -0.151 38.623 39.000 -0.376 0.000 0.995 395 F HN 0.091 nan 8.300 nan 0.000 0.480 396 M N -0.724 118.890 119.600 0.022 0.000 2.098 396 M HA -0.080 4.366 4.480 -0.057 0.000 0.262 396 M C 1.543 177.709 176.300 -0.223 0.000 1.072 396 M CA 1.866 57.109 55.300 -0.094 0.000 1.133 396 M CB -0.195 32.364 32.600 -0.068 0.000 1.344 396 M HN 0.137 nan 8.290 nan 0.000 0.414 397 V N -3.802 115.929 119.914 -0.305 0.000 3.166 397 V HA 0.517 4.603 4.120 -0.057 0.000 0.332 397 V C 0.468 176.436 176.094 -0.211 0.000 1.434 397 V CA -0.102 62.020 62.300 -0.298 0.000 1.121 397 V CB -0.618 30.969 31.823 -0.394 0.000 1.062 397 V HN 0.284 nan 8.190 nan 0.000 0.489 398 G N 1.295 110.005 108.800 -0.150 0.000 3.134 398 G HA2 0.627 4.553 3.960 -0.057 0.000 0.158 398 G HA3 0.627 4.553 3.960 -0.057 0.000 0.158 398 G C -0.187 174.676 174.900 -0.061 0.000 1.334 398 G CA 0.153 45.224 45.100 -0.049 0.000 1.001 398 G HN 0.825 nan 8.290 nan 0.000 0.600 399 S N -1.138 114.559 115.700 -0.006 0.000 2.568 399 S HA 0.463 4.899 4.470 -0.057 0.000 0.302 399 S C 1.094 175.714 174.600 0.034 0.000 1.082 399 S CA -0.646 57.545 58.200 -0.015 0.000 1.009 399 S CB 1.961 65.168 63.200 0.012 0.000 1.069 399 S HN 0.244 nan 8.310 nan 0.000 0.500 400 M N 1.239 120.833 119.600 -0.010 0.000 2.175 400 M HA -0.019 4.426 4.480 -0.057 0.000 0.264 400 M C 1.905 178.321 176.300 0.194 0.000 1.063 400 M CA 1.482 56.833 55.300 0.085 0.000 1.119 400 M CB -1.564 31.031 32.600 -0.007 0.000 1.377 400 M HN 0.872 nan 8.290 nan 0.000 0.415 401 E N 0.140 120.405 120.200 0.109 0.000 2.038 401 E HA -0.232 4.084 4.350 -0.057 0.000 0.195 401 E C 1.981 178.651 176.600 0.117 0.000 1.000 401 E CA 1.163 57.623 56.400 0.099 0.000 0.803 401 E CB -0.208 29.528 29.700 0.060 0.000 0.750 401 E HN 0.222 nan 8.360 nan 0.000 0.448 402 L N 0.686 121.983 121.223 0.123 0.000 2.056 402 L HA -0.143 4.163 4.340 -0.057 0.000 0.207 402 L C 2.130 179.102 176.870 0.170 0.000 1.078 402 L CA 1.462 56.380 54.840 0.129 0.000 0.749 402 L CB -0.713 41.416 42.059 0.117 0.000 0.901 402 L HN 0.115 nan 8.230 nan 0.000 0.433 403 F N 0.631 120.634 119.950 0.088 0.000 2.087 403 F HA -0.305 4.188 4.527 -0.058 0.000 0.299 403 F C 2.512 178.382 175.800 0.117 0.000 1.100 403 F CA 2.061 60.139 58.000 0.130 0.000 1.226 403 F CB -0.306 38.796 39.000 0.170 0.000 0.983 403 F HN 0.048 nan 8.300 nan 0.000 0.479 404 R N 0.092 120.616 120.500 0.040 0.000 2.092 404 R HA -0.120 4.185 4.340 -0.057 0.000 0.231 404 R C 2.191 178.435 176.300 -0.094 0.000 1.119 404 R CA 1.652 57.708 56.100 -0.073 0.000 0.970 404 R CB -0.454 29.901 30.300 0.092 0.000 0.864 404 R HN 0.444 nan 8.270 nan 0.000 0.440 405 E N 0.694 120.886 120.200 -0.013 0.000 2.047 405 E HA -0.152 4.164 4.350 -0.057 0.000 0.191 405 E C 2.029 178.637 176.600 0.013 0.000 0.987 405 E CA 0.986 57.392 56.400 0.009 0.000 0.799 405 E CB -0.037 29.695 29.700 0.054 0.000 0.752 405 E HN 0.247 nan 8.360 nan 0.000 0.449 406 L N 0.477 121.725 121.223 0.042 0.000 2.046 406 L HA -0.192 4.113 4.340 -0.057 0.000 0.208 406 L C 2.460 179.292 176.870 -0.062 0.000 1.077 406 L CA 0.686 55.609 54.840 0.139 0.000 0.747 406 L CB -0.501 41.678 42.059 0.200 0.000 0.896 406 L HN 0.067 nan 8.230 nan 0.000 0.432 407 V N -0.155 119.611 119.914 -0.247 0.000 2.287 407 V HA -0.330 3.756 4.120 -0.057 0.000 0.248 407 V C 2.205 178.148 176.094 -0.252 0.000 1.053 407 V CA 2.053 64.167 62.300 -0.311 0.000 1.027 407 V CB -0.573 30.993 31.823 -0.429 0.000 0.646 407 V HN 0.442 nan 8.190 nan 0.000 0.447 408 D N -0.356 119.934 120.400 -0.183 0.000 2.092 408 D HA -0.214 4.392 4.640 -0.057 0.000 0.193 408 D C 2.343 178.531 176.300 -0.186 0.000 0.994 408 D CA 1.549 55.463 54.000 -0.144 0.000 0.828 408 D CB -0.320 40.431 40.800 -0.081 0.000 0.963 408 D HN 0.536 nan 8.370 nan 0.000 0.450 409 Q N 0.339 120.033 119.800 -0.176 0.000 2.061 409 Q HA -0.164 4.141 4.340 -0.057 0.000 0.204 409 Q C 2.196 177.794 176.000 -0.670 0.000 0.984 409 Q CA 1.243 56.906 55.803 -0.233 0.000 0.846 409 Q CB -0.032 28.740 28.738 0.056 0.000 0.902 409 Q HN 0.193 nan 8.270 nan 0.000 0.421 410 K N 0.057 119.817 120.400 -1.068 0.000 2.032 410 K HA -0.169 4.116 4.320 -0.057 0.000 0.209 410 K C 2.006 178.228 176.600 -0.630 0.000 1.048 410 K CA 1.323 56.831 56.287 -1.298 0.000 0.927 410 K CB 0.064 31.981 32.500 -0.972 0.000 0.712 410 K HN 0.189 nan 8.250 nan 0.000 0.441 411 M N 1.302 120.666 119.600 -0.394 0.000 2.159 411 M HA -0.155 4.291 4.480 -0.057 0.000 0.263 411 M C 1.470 177.651 176.300 -0.199 0.000 1.063 411 M CA 1.462 56.616 55.300 -0.243 0.000 1.110 411 M CB -1.011 31.485 32.600 -0.173 0.000 1.374 411 M HN 0.103 nan 8.290 nan 0.000 0.411 412 D N 0.844 121.124 120.400 -0.199 0.000 2.123 412 D HA -0.092 4.513 4.640 -0.057 0.000 0.196 412 D C 2.059 178.280 176.300 -0.130 0.000 0.992 412 D CA 1.802 55.719 54.000 -0.138 0.000 0.833 412 D CB -0.205 40.530 40.800 -0.108 0.000 0.954 412 D HN 0.357 nan 8.370 nan 0.000 0.455 413 A N 0.644 123.349 122.820 -0.191 0.000 1.898 413 A HA -0.105 4.180 4.320 -0.057 0.000 0.216 413 A C 2.406 179.926 177.584 -0.106 0.000 1.181 413 A CA 0.785 52.747 52.037 -0.125 0.000 0.620 413 A CB -0.690 18.229 19.000 -0.136 0.000 0.819 413 A HN 0.179 nan 8.150 nan 0.000 0.442 414 I N -0.387 120.089 120.570 -0.156 0.000 2.163 414 I HA -0.316 3.820 4.170 -0.057 0.000 0.243 414 I C 2.576 178.651 176.117 -0.071 0.000 1.085 414 I CA 2.016 63.254 61.300 -0.103 0.000 1.347 414 I CB -0.302 37.627 38.000 -0.118 0.000 1.044 414 I HN 0.366 nan 8.210 nan 0.000 0.408 415 K N 1.219 121.572 120.400 -0.079 0.000 2.032 415 K HA -0.185 4.100 4.320 -0.057 0.000 0.209 415 K C 1.977 178.552 176.600 -0.041 0.000 1.048 415 K CA 1.673 57.925 56.287 -0.057 0.000 0.927 415 K CB -0.136 32.328 32.500 -0.060 0.000 0.712 415 K HN 0.332 nan 8.250 nan 0.000 0.441 416 A N 1.034 123.829 122.820 -0.041 0.000 2.235 416 A HA -0.071 4.214 4.320 -0.057 0.000 0.208 416 A C 0.330 177.903 177.584 -0.018 0.000 1.172 416 A CA 1.101 53.122 52.037 -0.026 0.000 0.786 416 A CB -0.320 18.667 19.000 -0.022 0.000 0.804 416 A HN 0.658 nan 8.150 nan 0.000 0.479 417 D N -2.733 117.654 120.400 -0.020 0.000 2.751 417 D HA -0.219 4.387 4.640 -0.057 0.000 0.233 417 D C 0.684 176.983 176.300 -0.000 0.000 1.149 417 D CA 1.031 55.024 54.000 -0.011 0.000 0.682 417 D CB -1.249 39.546 40.800 -0.009 0.000 1.068 417 D HN 0.525 nan 8.370 nan 0.000 0.429 418 A N -0.223 122.600 122.820 0.004 0.000 2.308 418 A HA 0.295 4.580 4.320 -0.057 0.000 0.217 418 A C 1.134 178.749 177.584 0.052 0.000 1.216 418 A CA -0.227 51.823 52.037 0.022 0.000 0.864 418 A CB 0.246 19.262 19.000 0.026 0.000 0.902 418 A HN 0.449 nan 8.150 nan 0.000 0.499 419 I N 1.511 122.115 120.570 0.057 0.000 2.441 419 I HA 0.119 4.254 4.170 -0.057 0.000 0.287 419 I C -0.127 176.029 176.117 0.064 0.000 1.049 419 I CA -0.263 61.099 61.300 0.103 0.000 1.381 419 I CB 1.081 39.145 38.000 0.106 0.000 1.409 419 I HN 0.153 nan 8.210 nan 0.000 0.523 420 L N 7.908 129.165 121.223 0.057 0.000 2.485 420 L HA 0.137 4.442 4.340 -0.057 0.000 0.275 420 L C -2.002 174.892 176.870 0.041 0.000 1.207 420 L CA -1.509 53.350 54.840 0.032 0.000 0.855 420 L CB -0.352 41.714 42.059 0.011 0.000 1.114 420 L HN 0.319 nan 8.230 nan 0.000 0.485 421 P HA -0.012 nan 4.420 nan 0.000 0.263 421 P C -2.308 175.015 177.300 0.039 0.000 1.175 421 P CA -0.585 62.535 63.100 0.033 0.000 0.761 421 P CB -0.270 31.445 31.700 0.026 0.000 0.794 422 P HA 0.080 nan 4.420 nan 0.000 0.271 422 P C -0.288 177.038 177.300 0.044 0.000 1.218 422 P CA 0.070 63.199 63.100 0.049 0.000 0.780 422 P CB 0.589 32.318 31.700 0.048 0.000 0.901 423 L N 3.235 124.488 121.223 0.049 0.000 2.461 423 L HA 0.201 4.506 4.340 -0.057 0.000 0.272 423 L C -1.593 175.304 176.870 0.045 0.000 1.197 423 L CA -1.794 53.075 54.840 0.048 0.000 0.836 423 L CB -0.896 41.194 42.059 0.053 0.000 1.105 423 L HN 0.266 nan 8.230 nan 0.000 0.477 424 P HA 0.080 nan 4.420 nan 0.000 0.266 424 P C -2.253 175.071 177.300 0.039 0.000 1.193 424 P CA -0.544 62.578 63.100 0.038 0.000 0.770 424 P CB -0.217 31.506 31.700 0.038 0.000 0.836 425 P HA 0.465 nan 4.420 nan 0.000 0.289 425 P C -0.351 176.967 177.300 0.029 0.000 1.299 425 P CA -0.420 62.699 63.100 0.033 0.000 0.766 425 P CB 0.607 32.324 31.700 0.028 0.000 1.226 431 Q N 1.317 121.102 119.800 -0.025 0.000 1.940 431 Q HA 0.271 4.577 4.340 -0.057 0.000 0.200 431 Q C 1.026 176.992 176.000 -0.056 0.000 0.977 431 Q CA 1.275 57.047 55.803 -0.053 0.000 0.841 431 Q CB 0.224 28.911 28.738 -0.084 0.000 0.901 431 Q HN 0.525 nan 8.270 nan 0.000 0.446 432 M N 0.748 120.312 119.600 -0.060 0.000 2.359 432 M HA 0.343 4.789 4.480 -0.057 0.000 0.322 432 M C -0.512 175.809 176.300 0.034 0.000 1.166 432 M CA -0.111 55.179 55.300 -0.018 0.000 1.067 432 M CB 1.178 33.776 32.600 -0.003 0.000 1.523 432 M HN 0.326 nan 8.290 nan 0.000 0.467 433 E N -0.540 119.682 120.200 0.037 0.000 2.359 433 E HA 0.623 4.939 4.350 -0.057 0.000 0.266 433 E C 0.274 176.899 176.600 0.041 0.000 0.920 433 E CA -0.201 56.220 56.400 0.035 0.000 0.788 433 E CB 1.877 31.582 29.700 0.007 0.000 1.279 433 E HN 0.802 nan 8.360 nan 0.000 0.438 434 G N 1.838 110.662 108.800 0.039 0.000 2.566 434 G HA2 -0.354 3.571 3.960 -0.057 0.000 0.280 434 G HA3 -0.354 3.571 3.960 -0.057 0.000 0.280 434 G C 0.650 175.585 174.900 0.058 0.000 1.225 434 G CA 0.324 45.438 45.100 0.024 0.000 0.966 434 G HN 0.691 nan 8.290 nan 0.000 0.560 435 I N -0.257 120.297 120.570 -0.027 0.000 2.617 435 I HA 0.139 4.275 4.170 -0.057 0.000 0.256 435 I C 2.395 178.608 176.117 0.159 0.000 1.167 435 I CA 1.668 62.980 61.300 0.020 0.000 1.469 435 I CB -0.041 37.842 38.000 -0.194 0.000 1.098 435 I HN 0.522 nan 8.210 nan 0.000 0.436 436 L N 0.564 121.818 121.223 0.050 0.000 2.109 436 L HA 0.119 4.424 4.340 -0.057 0.000 0.207 436 L C 2.383 179.492 176.870 0.397 0.000 1.086 436 L CA 1.958 56.974 54.840 0.293 0.000 0.760 436 L CB -1.565 40.601 42.059 0.178 0.000 0.910 436 L HN 0.272 nan 8.230 nan 0.000 0.437 437 G N -0.415 108.541 108.800 0.261 0.000 2.574 437 G HA2 -0.361 3.564 3.960 -0.057 0.000 0.220 437 G HA3 -0.361 3.564 3.960 -0.057 0.000 0.220 437 G C 1.791 176.864 174.900 0.288 0.000 1.173 437 G CA 1.142 46.384 45.100 0.237 0.000 0.772 437 G HN 0.393 nan 8.290 nan 0.000 0.585 438 R N -1.039 119.669 120.500 0.347 0.000 2.083 438 R HA -0.115 4.191 4.340 -0.057 0.000 0.237 438 R C 2.368 178.964 176.300 0.494 0.000 1.137 438 R CA 1.533 57.927 56.100 0.489 0.000 0.951 438 R CB -0.664 29.996 30.300 0.599 0.000 0.851 438 R HN 0.534 nan 8.270 nan 0.000 0.434 439 Y N 1.018 121.408 120.300 0.150 0.000 2.128 439 Y HA -0.303 4.213 4.550 -0.057 0.000 0.284 439 Y C 2.011 177.731 175.900 -0.300 0.000 1.154 439 Y CA 2.025 59.792 58.100 -0.554 0.000 1.149 439 Y CB -0.458 37.680 38.460 -0.537 0.000 0.976 439 Y HN 0.154 nan 8.280 nan 0.000 0.505 440 H N -1.569 117.457 119.070 -0.073 0.000 2.421 440 H HA -0.154 4.370 4.556 -0.052 0.000 0.298 440 H C 2.424 177.697 175.328 -0.093 0.000 1.087 440 H CA 1.697 57.660 56.048 -0.142 0.000 1.330 440 H CB -0.665 29.104 29.762 0.012 0.000 1.388 440 H HN 0.410 nan 8.280 nan 0.000 0.526 441 C N -0.123 119.236 119.300 0.099 0.000 2.413 441 C HA -0.185 4.241 4.460 -0.057 0.000 0.276 441 C C 2.487 177.420 174.990 -0.096 0.000 1.248 441 C CA 1.012 60.047 59.018 0.028 0.000 1.742 441 C CB -1.194 26.590 27.740 0.074 0.000 2.017 441 C HN 0.479 nan 8.230 nan 0.000 0.481 442 F N 0.011 119.856 119.950 -0.176 0.000 2.098 442 F HA -0.065 4.415 4.527 -0.078 0.000 0.294 442 F C 2.206 177.774 175.800 -0.387 0.000 1.107 442 F CA 1.178 58.985 58.000 -0.321 0.000 1.234 442 F CB -0.744 38.181 39.000 -0.126 0.000 1.002 442 F HN 0.061 nan 8.300 nan 0.000 0.472 443 L N 0.522 121.737 121.223 -0.014 0.000 2.013 443 L HA -0.274 4.032 4.340 -0.057 0.000 0.212 443 L C 1.802 178.701 176.870 0.047 0.000 1.073 443 L CA 2.001 56.877 54.840 0.060 0.000 0.753 443 L CB -0.935 40.924 42.059 -0.333 0.000 0.890 443 L HN 0.030 nan 8.230 nan 0.000 0.432 444 D N -1.183 119.208 120.400 -0.014 0.000 2.178 444 D HA -0.119 4.487 4.640 -0.057 0.000 0.201 444 D C 2.279 178.586 176.300 0.012 0.000 0.980 444 D CA 1.345 55.359 54.000 0.022 0.000 0.842 444 D CB 0.012 40.822 40.800 0.016 0.000 0.948 444 D HN 0.366 nan 8.370 nan 0.000 0.472 445 S N -0.081 115.563 115.700 -0.094 0.000 2.387 445 S HA -0.048 4.388 4.470 -0.057 0.000 0.226 445 S C 1.619 176.210 174.600 -0.016 0.000 1.026 445 S CA 0.372 58.499 58.200 -0.121 0.000 0.972 445 S CB -0.140 62.863 63.200 -0.327 0.000 0.814 445 S HN 0.160 nan 8.310 nan 0.000 0.477 446 F N 2.150 122.146 119.950 0.078 0.000 2.259 446 F HA 0.131 4.767 4.527 0.182 0.000 0.298 446 F C 1.171 177.020 175.800 0.081 0.000 1.088 446 F CA -0.067 57.976 58.000 0.072 0.000 1.358 446 F CB -0.857 38.181 39.000 0.063 0.000 1.040 446 F HN 0.050 nan 8.300 nan 0.000 0.505 447 N N 0.340 119.200 118.700 0.267 0.000 2.508 447 N HA 0.074 4.780 4.740 -0.057 0.000 0.264 447 N C -1.027 174.625 175.510 0.237 0.000 1.216 447 N CA 0.034 53.201 53.050 0.195 0.000 0.943 447 N CB 0.499 39.069 38.487 0.139 0.000 1.113 447 N HN -0.037 nan 8.380 nan 0.000 0.447 448 F N 3.619 123.597 119.950 0.047 0.000 2.539 448 F HA 0.373 4.864 4.527 -0.059 0.000 0.328 448 F C 0.542 176.419 175.800 0.128 0.000 1.148 448 F CA -0.591 57.466 58.000 0.095 0.000 0.940 448 F CB 0.123 39.172 39.000 0.081 0.000 1.194 448 F HN 0.497 nan 8.300 nan 0.000 0.438 449 L N 2.624 123.626 121.223 -0.369 0.000 6.223 449 L HA -0.422 3.883 4.340 -0.057 0.000 0.053 449 L C 1.224 178.066 176.870 -0.047 0.000 2.244 449 L CA 1.604 56.291 54.840 -0.254 0.000 1.647 449 L CB -0.795 41.048 42.059 -0.361 0.000 2.769 449 L HN 0.711 nan 8.230 nan 0.000 1.016 450 D N 0.280 120.702 120.400 0.036 0.000 2.339 450 D HA 0.083 4.688 4.640 -0.057 0.000 0.217 450 D C 0.713 177.014 176.300 0.002 0.000 1.050 450 D CA 0.016 54.046 54.000 0.050 0.000 0.856 450 D CB 0.210 41.065 40.800 0.093 0.000 0.922 450 D HN 0.192 nan 8.370 nan 0.000 0.518 451 L N 1.644 122.799 121.223 -0.113 0.000 2.485 451 L HA 0.219 4.525 4.340 -0.057 0.000 0.279 451 L C -0.305 176.533 176.870 -0.054 0.000 1.124 451 L CA 0.298 55.001 54.840 -0.229 0.000 0.888 451 L CB -0.100 41.645 42.059 -0.523 0.000 1.217 451 L HN -0.158 nan 8.230 nan 0.000 0.464 452 K N 4.596 124.984 120.400 -0.020 0.000 2.385 452 K HA 0.517 4.803 4.320 -0.057 0.000 0.248 452 K C -0.699 175.922 176.600 0.035 0.000 0.955 452 K CA -0.992 55.314 56.287 0.033 0.000 0.816 452 K CB 2.103 34.628 32.500 0.042 0.000 1.250 452 K HN 0.397 nan 8.250 nan 0.000 0.434 453 I N 2.473 123.086 120.570 0.073 0.000 2.618 453 I HA 0.007 4.142 4.170 -0.057 0.000 0.284 453 I C 0.759 176.918 176.117 0.069 0.000 1.146 453 I CA 0.406 61.752 61.300 0.078 0.000 1.425 453 I CB 0.275 38.359 38.000 0.140 0.000 1.383 453 I HN 0.276 nan 8.210 nan 0.000 0.562 454 R N 4.822 125.356 120.500 0.057 0.000 2.795 454 R HA 0.370 4.675 4.340 -0.057 0.000 0.320 454 R C -1.273 175.062 176.300 0.059 0.000 1.223 454 R CA -0.296 55.832 56.100 0.047 0.000 1.305 454 R CB 0.001 30.314 30.300 0.021 0.000 1.318 454 R HN 0.605 nan 8.270 nan 0.000 0.636 455 D N 0.000 120.443 120.400 0.072 0.000 6.856 455 D HA 0.000 4.606 4.640 -0.057 0.000 0.175 455 D CA 0.000 54.042 54.000 0.070 0.000 0.868 455 D CB 0.000 40.858 40.800 0.096 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683