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 1xvg_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N -0.141 119.462 119.600 0.004 0.000 2.200 3 M HA 0.184 4.664 4.480 -0.000 0.000 0.265 3 M C 0.586 176.889 176.300 0.005 0.000 1.066 3 M CA 1.501 56.804 55.300 0.005 0.000 1.127 3 M CB -0.382 32.221 32.600 0.004 0.000 1.379 3 M HN 0.678 nan 8.290 nan 0.000 0.420 4 L N 0.302 121.528 121.223 0.005 0.000 2.529 4 L HA 0.362 4.701 4.340 -0.000 0.000 0.223 4 L C 1.075 177.949 176.870 0.005 0.000 1.113 4 L CA 0.939 55.782 54.840 0.005 0.000 0.861 4 L CB -0.527 41.535 42.059 0.005 0.000 1.012 4 L HN 0.500 nan 8.230 nan 0.000 0.461 5 G N -0.839 107.964 108.800 0.005 0.000 2.829 5 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.628 5 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.628 5 G C 0.409 175.312 174.900 0.005 0.000 1.412 5 G CA 0.243 45.346 45.100 0.005 0.000 0.864 5 G HN 0.233 nan 8.290 nan 0.000 0.544 6 E N -0.167 120.036 120.200 0.005 0.000 2.201 6 E HA 0.267 4.617 4.350 -0.000 0.000 0.193 6 E C 1.589 178.192 176.600 0.005 0.000 0.957 6 E CA 1.287 57.690 56.400 0.005 0.000 0.858 6 E CB 0.024 29.727 29.700 0.005 0.000 0.816 6 E HN 0.931 nan 8.360 nan 0.000 0.475 7 R N 1.137 121.640 120.500 0.005 0.000 2.401 7 R HA 0.227 4.567 4.340 -0.000 0.000 0.299 7 R C -0.496 175.807 176.300 0.006 0.000 1.064 7 R CA -0.249 55.854 56.100 0.006 0.000 1.000 7 R CB 0.229 30.533 30.300 0.006 0.000 0.973 7 R HN 0.192 nan 8.270 nan 0.000 0.438 8 R N 3.954 124.458 120.500 0.006 0.000 2.349 8 R HA 0.295 4.635 4.340 -0.000 0.000 0.299 8 R C -0.335 175.969 176.300 0.006 0.000 1.027 8 R CA -0.548 55.556 56.100 0.006 0.000 0.958 8 R CB 1.479 31.782 30.300 0.005 0.000 1.047 8 R HN 0.503 nan 8.270 nan 0.000 0.468 9 R N 0.912 121.416 120.500 0.007 0.000 2.393 9 R HA 0.189 4.528 4.340 -0.000 0.000 0.310 9 R C 1.145 177.449 176.300 0.007 0.000 0.968 9 R CA -0.417 55.687 56.100 0.007 0.000 0.867 9 R CB 1.670 31.975 30.300 0.008 0.000 1.124 9 R HN 0.885 nan 8.270 nan 0.000 0.450 10 G N 2.240 111.044 108.800 0.007 0.000 2.479 10 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 10 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 10 G C 1.055 175.959 174.900 0.007 0.000 1.115 10 G CA 0.505 45.609 45.100 0.007 0.000 0.757 10 G HN 0.428 nan 8.290 nan 0.000 0.560 11 L N 1.190 122.418 121.223 0.008 0.000 2.240 11 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 11 L C 2.705 179.580 176.870 0.008 0.000 1.106 11 L CA 2.430 57.275 54.840 0.008 0.000 0.793 11 L CB -0.119 41.945 42.059 0.010 0.000 0.927 11 L HN 0.304 nan 8.230 nan 0.000 0.446 12 T N -5.577 108.981 114.554 0.008 0.000 2.959 12 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 12 T C 0.563 175.266 174.700 0.006 0.000 1.003 12 T CA -0.049 62.056 62.100 0.007 0.000 0.950 12 T CB -0.427 68.445 68.868 0.007 0.000 1.090 12 T HN 0.235 nan 8.240 nan 0.000 0.503 13 D N 3.179 123.582 120.400 0.006 0.000 2.358 13 D HA 0.261 4.901 4.640 -0.000 0.000 0.258 13 D C -1.483 174.820 176.300 0.005 0.000 1.223 13 D CA -1.901 52.102 54.000 0.006 0.000 0.886 13 D CB 1.378 42.181 40.800 0.005 0.000 1.120 13 D HN -0.033 nan 8.370 nan 0.000 0.482 14 P HA -0.237 nan 4.420 nan 0.000 0.215 14 P C 0.968 178.271 177.300 0.004 0.000 1.163 14 P CA 1.143 64.246 63.100 0.005 0.000 0.894 14 P CB 0.157 31.859 31.700 0.004 0.000 0.791 15 E N -0.937 119.265 120.200 0.004 0.000 2.031 15 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 15 E C 1.918 178.520 176.600 0.004 0.000 0.994 15 E CA 1.451 57.854 56.400 0.004 0.000 0.800 15 E CB -0.459 29.243 29.700 0.004 0.000 0.752 15 E HN 0.105 nan 8.360 nan 0.000 0.447 16 M N 0.307 119.910 119.600 0.004 0.000 2.099 16 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 16 M C 2.461 178.764 176.300 0.005 0.000 1.067 16 M CA 1.568 56.870 55.300 0.005 0.000 1.124 16 M CB -0.166 32.437 32.600 0.005 0.000 1.353 16 M HN 0.222 nan 8.290 nan 0.000 0.410 17 A N 0.457 123.280 122.820 0.005 0.000 1.940 17 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 17 A C 2.377 179.964 177.584 0.005 0.000 1.176 17 A CA 1.987 54.028 52.037 0.005 0.000 0.631 17 A CB -0.997 18.007 19.000 0.006 0.000 0.814 17 A HN 0.507 nan 8.150 nan 0.000 0.446 18 A N -0.620 122.203 122.820 0.004 0.000 1.933 18 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 18 A C 2.218 179.805 177.584 0.004 0.000 1.175 18 A CA 1.729 53.769 52.037 0.004 0.000 0.628 18 A CB -0.858 18.144 19.000 0.004 0.000 0.814 18 A HN 0.387 nan 8.150 nan 0.000 0.444 19 V N 0.198 120.114 119.914 0.004 0.000 2.295 19 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 19 V C 2.417 178.514 176.094 0.004 0.000 1.049 19 V CA 2.053 64.355 62.300 0.004 0.000 1.024 19 V CB -0.678 31.147 31.823 0.004 0.000 0.648 19 V HN 0.575 nan 8.190 nan 0.000 0.447 20 I N -0.459 120.113 120.570 0.004 0.000 2.142 20 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 20 I C 2.348 178.468 176.117 0.005 0.000 1.078 20 I CA 1.645 62.948 61.300 0.005 0.000 1.343 20 I CB -0.340 37.663 38.000 0.005 0.000 1.046 20 I HN 0.246 nan 8.210 nan 0.000 0.405 21 L N 0.573 121.799 121.223 0.004 0.000 2.079 21 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 21 L C 2.601 179.474 176.870 0.004 0.000 1.081 21 L CA 1.423 56.265 54.840 0.004 0.000 0.752 21 L CB -0.596 41.465 42.059 0.004 0.000 0.896 21 L HN 0.259 nan 8.230 nan 0.000 0.433 22 K N 0.456 120.858 120.400 0.003 0.000 2.148 22 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 22 K C 1.947 178.548 176.600 0.003 0.000 1.050 22 K CA 1.171 57.459 56.287 0.003 0.000 0.942 22 K CB 0.018 32.519 32.500 0.003 0.000 0.724 22 K HN 0.281 nan 8.250 nan 0.000 0.446 23 A N 0.946 123.768 122.820 0.003 0.000 2.169 23 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 23 A C 0.753 178.338 177.584 0.003 0.000 1.153 23 A CA -0.010 52.028 52.037 0.003 0.000 0.756 23 A CB -0.161 18.841 19.000 0.003 0.000 0.813 23 A HN 0.195 nan 8.150 nan 0.000 0.471 24 L N 1.703 122.928 121.223 0.003 0.000 2.461 24 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 24 L C -1.548 175.323 176.870 0.002 0.000 1.197 24 L CA -1.486 53.355 54.840 0.003 0.000 0.836 24 L CB 0.152 42.214 42.059 0.004 0.000 1.105 24 L HN 0.255 nan 8.230 nan 0.000 0.477 25 P HA 0.182 nan 4.420 nan 0.000 0.276 25 P C 0.216 177.516 177.300 0.001 0.000 1.252 25 P CA -0.295 62.805 63.100 0.001 0.000 0.802 25 P CB 0.748 32.448 31.700 -0.000 0.000 1.035 26 E N 0.025 120.225 120.200 -0.000 0.000 2.204 26 E HA 0.215 4.564 4.350 -0.000 0.000 0.194 26 E C 1.037 177.637 176.600 -0.000 0.000 0.989 26 E CA 1.245 57.645 56.400 0.000 0.000 0.824 26 E CB -0.205 29.494 29.700 -0.000 0.000 0.756 26 E HN 0.888 nan 8.360 nan 0.000 0.477 27 A N -0.875 121.945 122.820 -0.001 0.000 2.599 27 A HA 0.631 4.951 4.320 -0.000 0.000 0.290 27 A C -2.911 174.672 177.584 -0.003 0.000 1.101 27 A CA -1.118 50.918 52.037 -0.002 0.000 0.674 27 A CB 0.639 19.637 19.000 -0.003 0.000 1.277 27 A HN 0.091 nan 8.150 nan 0.000 0.419 28 P HA 0.249 nan 4.420 nan 0.000 0.266 28 P C 0.392 177.688 177.300 -0.008 0.000 1.195 28 P CA -0.097 63.001 63.100 -0.004 0.000 0.768 28 P CB 0.355 32.052 31.700 -0.005 0.000 0.838 29 L N 0.776 121.995 121.223 -0.007 0.000 2.610 29 L HA 0.085 4.425 4.340 -0.000 0.000 0.232 29 L C 0.604 177.465 176.870 -0.016 0.000 1.149 29 L CA 1.012 55.846 54.840 -0.009 0.000 0.872 29 L CB -0.347 41.708 42.059 -0.006 0.000 0.992 29 L HN 0.450 nan 8.230 nan 0.000 0.447 30 D N -1.502 118.886 120.400 -0.020 0.000 2.878 30 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 30 D C 0.397 176.675 176.300 -0.037 0.000 1.271 30 D CA -0.106 53.874 54.000 -0.034 0.000 0.845 30 D CB 1.943 42.718 40.800 -0.040 0.000 1.679 30 D HN -0.067 nan 8.370 nan 0.000 0.536 31 G N 2.111 110.884 108.800 -0.045 0.000 2.813 31 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.209 31 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.209 31 G C 0.772 175.638 174.900 -0.057 0.000 1.150 31 G CA -0.128 44.947 45.100 -0.041 0.000 0.785 31 G HN 0.351 nan 8.290 nan 0.000 0.535 32 N N 1.643 120.287 118.700 -0.093 0.000 2.807 32 N HA 0.019 4.759 4.740 -0.000 0.000 0.259 32 N C 0.863 176.325 175.510 -0.080 0.000 1.149 32 N CA -0.405 52.563 53.050 -0.137 0.000 1.042 32 N CB -0.641 37.664 38.487 -0.303 0.000 1.367 32 N HN 0.513 nan 8.380 nan 0.000 0.516 33 N N 0.078 118.760 118.700 -0.031 0.000 2.362 33 N HA 0.010 4.750 4.740 -0.000 0.000 0.211 33 N C -0.196 175.333 175.510 0.032 0.000 1.170 33 N CA -0.391 52.661 53.050 0.004 0.000 0.828 33 N CB 0.069 38.559 38.487 0.005 0.000 1.034 33 N HN 0.211 nan 8.380 nan 0.000 0.475 34 K N 1.507 121.939 120.400 0.054 0.000 2.334 34 K HA 0.218 4.538 4.320 -0.000 0.000 0.265 34 K C -0.141 176.575 176.600 0.193 0.000 1.039 34 K CA -0.728 55.619 56.287 0.101 0.000 0.920 34 K CB 0.761 33.322 32.500 0.102 0.000 1.160 34 K HN 0.268 nan 8.250 nan 0.000 0.451 35 M N 2.124 121.793 119.600 0.116 0.000 2.238 35 M HA 0.320 4.800 4.480 -0.000 0.000 0.350 35 M C 1.104 177.413 176.300 0.015 0.000 1.321 35 M CA 2.099 57.465 55.300 0.109 0.000 1.097 35 M CB -0.384 32.239 32.600 0.037 0.000 1.713 35 M HN 1.415 nan 8.290 nan 0.000 0.455 36 G N 5.556 114.317 108.800 -0.065 0.000 2.143 36 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 36 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 36 G C 0.067 174.641 174.900 -0.543 0.000 0.991 36 G CA 0.738 45.546 45.100 -0.486 0.000 0.689 36 G HN 1.032 nan 8.290 nan 0.000 0.522 37 Y N -0.397 119.825 120.300 -0.130 0.000 2.384 37 Y HA 0.105 4.655 4.550 -0.000 0.000 0.289 37 Y C 2.061 177.944 175.900 -0.029 0.000 1.152 37 Y CA 1.312 59.386 58.100 -0.043 0.000 1.258 37 Y CB -0.805 37.689 38.460 0.056 0.000 0.979 37 Y HN 0.615 nan 8.280 nan 0.000 0.549 38 F N -0.737 118.804 119.950 -0.681 0.000 2.797 38 F HA 0.424 4.951 4.527 -0.000 0.000 0.302 38 F C 0.062 175.767 175.800 -0.158 0.000 1.130 38 F CA -1.148 56.607 58.000 -0.407 0.000 1.387 38 F CB -0.914 37.721 39.000 -0.609 0.000 1.107 38 F HN -0.185 nan 8.300 nan 0.000 0.577 39 V N 1.747 121.286 119.914 -0.625 0.000 2.530 39 V HA 0.091 4.211 4.120 -0.000 0.000 0.282 39 V C 0.507 176.507 176.094 -0.156 0.000 1.048 39 V CA -0.454 61.645 62.300 -0.336 0.000 0.997 39 V CB 0.934 32.492 31.823 -0.442 0.000 0.987 39 V HN 0.252 nan 8.190 nan 0.000 0.477 40 T N 8.175 122.683 114.554 -0.077 0.000 2.751 40 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 40 T C -2.204 172.432 174.700 -0.107 0.000 0.919 40 T CA -0.494 61.569 62.100 -0.061 0.000 1.136 40 T CB 0.433 69.281 68.868 -0.034 0.000 0.875 40 T HN 0.515 nan 8.240 nan 0.000 0.532 41 P HA 0.257 nan 4.420 nan 0.000 0.271 41 P C 0.638 177.830 177.300 -0.180 0.000 1.216 41 P CA -0.552 62.496 63.100 -0.086 0.000 0.771 41 P CB 0.787 32.485 31.700 -0.003 0.000 0.864 42 R N 3.380 123.658 120.500 -0.371 0.000 2.119 42 R HA 0.037 4.376 4.340 -0.000 0.000 0.222 42 R C 0.242 176.108 176.300 -0.723 0.000 1.088 42 R CA 1.367 57.027 56.100 -0.733 0.000 0.984 42 R CB -0.055 29.377 30.300 -1.448 0.000 0.884 42 R HN 0.511 nan 8.270 nan 0.000 0.447 43 W N -0.815 120.499 121.300 0.023 0.000 3.052 43 W HA 0.358 5.018 4.660 -0.000 0.000 0.366 43 W C 1.684 178.215 176.519 0.020 0.000 1.438 43 W CA -0.306 57.054 57.345 0.025 0.000 1.266 43 W CB -0.207 29.272 29.460 0.032 0.000 1.720 43 W HN 0.000 nan 8.180 nan 0.000 0.657 44 K N 0.731 121.298 120.400 0.279 0.000 2.034 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.214 44 K C 1.229 177.907 176.600 0.129 0.000 1.051 44 K CA 2.477 58.857 56.287 0.155 0.000 0.931 44 K CB -1.121 31.454 32.500 0.126 0.000 0.715 44 K HN 0.517 nan 8.250 nan 0.000 0.446 45 R N -0.803 119.790 120.500 0.154 0.000 2.803 45 R HA 0.739 5.079 4.340 -0.000 0.000 0.276 45 R C -0.336 176.051 176.300 0.146 0.000 0.978 45 R CA -0.326 55.845 56.100 0.117 0.000 0.939 45 R CB 0.583 30.935 30.300 0.087 0.000 1.179 45 R HN 0.699 nan 8.270 nan 0.000 0.472 46 L N 1.847 123.127 121.223 0.094 0.000 2.525 46 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 46 L C 0.926 177.859 176.870 0.105 0.000 1.218 46 L CA 0.889 55.777 54.840 0.080 0.000 0.878 46 L CB 0.981 43.046 42.059 0.010 0.000 1.127 46 L HN 0.997 nan 8.230 nan 0.000 0.492 47 T N 0.119 114.766 114.554 0.156 0.000 2.927 47 T HA 0.285 4.635 4.350 -0.000 0.000 0.281 47 T C 0.794 175.534 174.700 0.067 0.000 0.998 47 T CA -0.271 61.920 62.100 0.152 0.000 1.019 47 T CB 1.137 70.165 68.868 0.268 0.000 1.061 47 T HN 0.754 nan 8.240 nan 0.000 0.518 48 E N -0.084 120.147 120.200 0.052 0.000 2.110 48 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 48 E C 1.551 178.031 176.600 -0.201 0.000 0.988 48 E CA 1.069 57.423 56.400 -0.077 0.000 0.804 48 E CB -0.282 29.413 29.700 -0.008 0.000 0.745 48 E HN 0.776 nan 8.360 nan 0.000 0.458 49 Y N 1.550 121.778 120.300 -0.119 0.000 2.128 49 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 49 Y C 1.742 177.583 175.900 -0.098 0.000 1.154 49 Y CA 2.257 60.313 58.100 -0.074 0.000 1.149 49 Y CB -0.277 38.287 38.460 0.174 0.000 0.976 49 Y HN 0.058 nan 8.280 nan 0.000 0.505 50 E N 0.170 120.202 120.200 -0.279 0.000 2.047 50 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 50 E C 2.439 178.823 176.600 -0.360 0.000 0.987 50 E CA 0.978 57.128 56.400 -0.416 0.000 0.799 50 E CB -0.383 29.213 29.700 -0.172 0.000 0.752 50 E HN 0.571 nan 8.360 nan 0.000 0.449 51 A N 1.219 123.879 122.820 -0.266 0.000 1.883 51 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 51 A C 2.153 179.573 177.584 -0.272 0.000 1.186 51 A CA 1.213 53.098 52.037 -0.255 0.000 0.624 51 A CB -0.681 18.207 19.000 -0.186 0.000 0.822 51 A HN 0.154 nan 8.150 nan 0.000 0.444 52 L N -0.928 120.090 121.223 -0.342 0.000 2.376 52 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 52 L C 2.177 178.886 176.870 -0.267 0.000 1.133 52 L CA 1.274 55.910 54.840 -0.340 0.000 0.816 52 L CB -0.360 41.355 42.059 -0.574 0.000 0.933 52 L HN 0.386 nan 8.230 nan 0.000 0.449 53 T N -1.817 112.546 114.554 -0.318 0.000 3.151 53 T HA 0.116 4.466 4.350 -0.000 0.000 0.239 53 T C 0.738 175.283 174.700 -0.258 0.000 0.979 53 T CA -0.188 61.743 62.100 -0.280 0.000 1.194 53 T CB 0.207 68.839 68.868 -0.394 0.000 0.982 53 T HN -0.151 nan 8.240 nan 0.000 0.428 54 V N 3.404 123.103 119.914 -0.358 0.000 2.557 54 V HA 0.021 4.141 4.120 -0.000 0.000 0.301 54 V C 0.277 176.132 176.094 -0.398 0.000 1.026 54 V CA 0.432 62.464 62.300 -0.447 0.000 1.137 54 V CB -1.182 30.267 31.823 -0.624 0.000 0.917 54 V HN 0.667 nan 8.190 nan 0.000 0.484 55 Y N 1.241 121.394 120.300 -0.246 0.000 4.912 55 Y HA -0.290 4.260 4.550 -0.000 0.000 0.252 55 Y C 1.676 177.524 175.900 -0.088 0.000 0.965 55 Y CA 0.598 58.508 58.100 -0.318 0.000 1.978 55 Y CB -2.202 36.085 38.460 -0.287 0.000 1.477 55 Y HN 0.672 nan 8.280 nan 0.000 0.606 56 A N 0.025 122.881 122.820 0.060 0.000 1.930 56 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 56 A C 1.389 179.022 177.584 0.081 0.000 1.175 56 A CA 1.323 53.388 52.037 0.046 0.000 0.627 56 A CB -0.247 18.747 19.000 -0.009 0.000 0.815 56 A HN 0.531 nan 8.150 nan 0.000 0.443 57 Q N 1.059 120.924 119.800 0.108 0.000 2.281 57 Q HA 0.146 4.486 4.340 -0.000 0.000 0.267 57 Q C -2.096 174.022 176.000 0.196 0.000 1.053 57 Q CA -1.767 54.070 55.803 0.057 0.000 0.905 57 Q CB 0.727 29.375 28.738 -0.151 0.000 1.195 57 Q HN 0.253 nan 8.270 nan 0.000 0.398 58 P HA -0.006 nan 4.420 nan 0.000 0.249 58 P C -1.000 176.483 177.300 0.305 0.000 1.686 58 P CA -0.030 63.231 63.100 0.268 0.000 0.873 58 P CB -0.096 31.790 31.700 0.309 0.000 1.828 59 N N 0.996 119.858 118.700 0.270 0.000 2.518 59 N HA 0.268 5.008 4.740 -0.000 0.000 0.266 59 N C 0.578 176.024 175.510 -0.107 0.000 1.196 59 N CA 0.006 53.129 53.050 0.121 0.000 0.947 59 N CB 0.723 39.300 38.487 0.150 0.000 1.098 59 N HN 0.189 nan 8.380 nan 0.000 0.450 60 A N 0.782 123.346 122.820 -0.426 0.000 2.257 60 A HA 0.194 4.513 4.320 -0.000 0.000 0.289 60 A C 0.880 178.319 177.584 -0.242 0.000 1.095 60 A CA -0.448 51.386 52.037 -0.338 0.000 0.836 60 A CB 0.201 18.967 19.000 -0.391 0.000 1.111 60 A HN 0.746 nan 8.150 nan 0.000 0.497 61 D N -0.256 120.137 120.400 -0.012 0.000 2.309 61 D HA -0.207 4.433 4.640 -0.000 0.000 0.212 61 D C 1.305 177.685 176.300 0.134 0.000 0.968 61 D CA 1.460 55.509 54.000 0.082 0.000 0.882 61 D CB -0.442 40.441 40.800 0.137 0.000 0.918 61 D HN 0.791 nan 8.370 nan 0.000 0.503 62 W N 0.595 121.950 121.300 0.093 0.000 3.077 62 W HA 0.284 4.943 4.660 -0.000 0.000 0.245 62 W C -0.203 176.409 176.519 0.155 0.000 1.316 62 W CA -0.600 56.808 57.345 0.105 0.000 1.537 62 W CB -0.662 28.843 29.460 0.074 0.000 1.131 62 W HN -0.100 nan 8.180 nan 0.000 0.695 63 I N 2.042 122.554 120.570 -0.097 0.000 2.437 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 63 I C 0.687 176.909 176.117 0.175 0.000 1.028 63 I CA -1.083 60.224 61.300 0.012 0.000 1.142 63 I CB 1.059 38.943 38.000 -0.194 0.000 1.266 63 I HN -0.152 nan 8.210 nan 0.000 0.461 64 A N 4.757 127.736 122.820 0.264 0.000 2.538 64 A HA 0.181 4.501 4.320 -0.000 0.000 0.282 64 A C 1.452 179.202 177.584 0.275 0.000 0.945 64 A CA 1.398 53.567 52.037 0.220 0.000 1.041 64 A CB -0.675 18.374 19.000 0.081 0.000 0.791 64 A HN 1.371 nan 8.150 nan 0.000 0.445 65 G N 1.713 110.680 108.800 0.278 0.000 2.213 65 G HA2 0.053 4.013 3.960 -0.000 0.000 0.236 65 G HA3 0.053 4.013 3.960 -0.000 0.000 0.236 65 G C 1.091 176.300 174.900 0.514 0.000 0.991 65 G CA 0.413 45.768 45.100 0.425 0.000 0.629 65 G HN 2.242 nan 8.290 nan 0.000 0.517 66 G N -0.301 108.745 108.800 0.410 0.000 2.491 66 G HA2 0.514 4.474 3.960 -0.000 0.000 0.242 66 G HA3 0.514 4.474 3.960 -0.000 0.000 0.242 66 G C 0.999 175.944 174.900 0.076 0.000 1.266 66 G CA -0.061 45.215 45.100 0.295 0.000 0.844 66 G HN 0.625 nan 8.290 nan 0.000 0.571 67 L N 0.731 121.923 121.223 -0.052 0.000 2.590 67 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 67 L C 0.990 177.817 176.870 -0.071 0.000 1.099 67 L CA -0.230 54.525 54.840 -0.143 0.000 0.872 67 L CB -0.022 41.811 42.059 -0.378 0.000 1.088 67 L HN 0.412 nan 8.230 nan 0.000 0.479 68 D N 0.213 120.576 120.400 -0.062 0.000 2.447 68 D HA 0.157 4.797 4.640 -0.000 0.000 0.265 68 D C -0.806 175.525 176.300 0.052 0.000 1.250 68 D CA -0.219 53.733 54.000 -0.080 0.000 1.046 68 D CB 1.162 41.847 40.800 -0.191 0.000 1.095 68 D HN 0.026 nan 8.370 nan 0.000 0.555 69 W N -1.213 120.056 121.300 -0.052 0.000 3.083 69 W HA 0.504 5.164 4.660 -0.000 0.000 0.333 69 W C -0.241 176.287 176.519 0.015 0.000 1.217 69 W CA -0.818 56.529 57.345 0.003 0.000 1.170 69 W CB 0.200 29.660 29.460 0.001 0.000 1.437 69 W HN 0.775 nan 8.180 nan 0.000 0.557 70 G N 1.558 110.636 108.800 0.462 0.000 2.746 70 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.685 70 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.685 70 G C -0.915 174.069 174.900 0.139 0.000 1.350 70 G CA -0.242 45.027 45.100 0.281 0.000 0.837 70 G HN 0.815 nan 8.290 nan 0.000 0.564 71 D N -0.725 119.699 120.400 0.040 0.000 2.371 71 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 71 D C 0.724 176.998 176.300 -0.044 0.000 1.218 71 D CA -0.253 53.745 54.000 -0.003 0.000 0.945 71 D CB 0.343 41.130 40.800 -0.021 0.000 1.137 71 D HN 0.422 nan 8.370 nan 0.000 0.464 72 W N -0.512 120.939 121.300 0.252 0.000 2.093 72 W HA 0.083 4.743 4.660 -0.000 0.000 0.352 72 W C 2.060 178.610 176.519 0.051 0.000 1.294 72 W CA -0.129 57.302 57.345 0.143 0.000 1.290 72 W CB 0.393 29.942 29.460 0.149 0.000 1.149 72 W HN 0.387 nan 8.180 nan 0.000 0.606 73 T N -1.924 112.794 114.554 0.274 0.000 2.942 73 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 73 T C 0.413 175.164 174.700 0.085 0.000 1.062 73 T CA 0.641 62.813 62.100 0.120 0.000 1.139 73 T CB 0.074 68.984 68.868 0.070 0.000 0.883 73 T HN 0.472 nan 8.240 nan 0.000 0.468 74 Q N 0.166 120.018 119.800 0.088 0.000 2.271 74 Q HA 0.480 4.820 4.340 -0.000 0.000 0.268 74 Q C -1.563 174.431 176.000 -0.011 0.000 1.021 74 Q CA -0.800 55.004 55.803 0.001 0.000 0.802 74 Q CB 1.750 30.447 28.738 -0.068 0.000 1.282 74 Q HN 0.264 nan 8.270 nan 0.000 0.431 75 K N 1.856 122.258 120.400 0.003 0.000 2.312 75 K HA 0.488 4.808 4.320 -0.000 0.000 0.236 75 K C -0.736 175.864 176.600 0.000 0.000 1.079 75 K CA -0.791 55.528 56.287 0.054 0.000 0.900 75 K CB 0.913 33.514 32.500 0.168 0.000 1.297 75 K HN 0.325 nan 8.250 nan 0.000 0.498 76 F N 1.225 121.145 119.950 -0.050 0.000 2.444 76 F HA 0.072 4.599 4.527 -0.000 0.000 0.331 76 F C 1.346 177.139 175.800 -0.013 0.000 1.167 76 F CA -0.040 57.947 58.000 -0.022 0.000 1.262 76 F CB 0.264 39.268 39.000 0.007 0.000 1.196 76 F HN 0.246 nan 8.300 nan 0.000 0.583 77 H N 1.077 120.261 119.070 0.189 0.000 3.034 77 H HA 0.171 4.727 4.556 -0.000 0.000 0.324 77 H C 1.135 176.532 175.328 0.114 0.000 1.015 77 H CA 1.504 57.617 56.048 0.109 0.000 1.429 77 H CB 0.342 30.151 29.762 0.078 0.000 1.429 77 H HN 0.864 nan 8.280 nan 0.000 0.585 78 G N 2.119 111.014 108.800 0.158 0.000 2.284 78 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.216 78 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.216 78 G C 0.974 175.921 174.900 0.079 0.000 1.009 78 G CA 0.282 45.446 45.100 0.106 0.000 0.625 78 G HN 1.291 nan 8.290 nan 0.000 0.501 79 G N -0.617 108.243 108.800 0.100 0.000 2.255 79 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.196 79 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.196 79 G C 0.322 175.295 174.900 0.121 0.000 0.998 79 G CA 1.003 46.158 45.100 0.091 0.000 0.656 79 G HN 0.962 nan 8.290 nan 0.000 0.490 80 R N 2.212 122.774 120.500 0.104 0.000 2.523 80 R HA 0.186 4.525 4.340 -0.000 0.000 0.281 80 R C -1.924 174.503 176.300 0.212 0.000 0.969 80 R CA -0.144 55.986 56.100 0.050 0.000 1.093 80 R CB 0.288 30.433 30.300 -0.260 0.000 0.917 80 R HN 0.241 nan 8.270 nan 0.000 0.408 81 P HA 0.046 nan 4.420 nan 0.000 0.274 81 P C -0.015 177.375 177.300 0.150 0.000 1.231 81 P CA -0.228 63.102 63.100 0.385 0.000 0.790 81 P CB 1.013 33.132 31.700 0.698 0.000 0.951 82 S N 0.449 115.971 115.700 -0.296 0.000 2.359 82 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 82 S C 0.475 174.632 174.600 -0.737 0.000 1.039 82 S CA 1.176 58.917 58.200 -0.764 0.000 1.042 82 S CB -0.341 61.899 63.200 -1.600 0.000 0.915 82 S HN 0.558 nan 8.310 nan 0.000 0.439 83 W N -0.164 120.877 121.300 -0.433 0.000 3.032 83 W HA 0.625 5.284 4.660 -0.000 0.000 0.335 83 W C 0.128 176.752 176.519 0.176 0.000 1.154 83 W CA -0.842 56.415 57.345 -0.147 0.000 1.204 83 W CB 1.545 30.878 29.460 -0.212 0.000 1.416 83 W HN 0.227 nan 8.180 nan 0.000 0.521 84 G N 1.140 110.168 108.800 0.380 0.000 2.601 84 G HA2 0.105 4.065 3.960 -0.000 0.000 0.291 84 G HA3 0.105 4.065 3.960 -0.000 0.000 0.291 84 G C 0.113 175.197 174.900 0.307 0.000 1.456 84 G CA -0.647 44.708 45.100 0.425 0.000 0.804 84 G HN 0.357 nan 8.290 nan 0.000 0.499 85 N N 0.278 119.186 118.700 0.348 0.000 2.289 85 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 85 N C 1.916 177.581 175.510 0.258 0.000 1.016 85 N CA 1.492 54.722 53.050 0.300 0.000 0.872 85 N CB 0.100 38.771 38.487 0.308 0.000 0.973 85 N HN 0.881 nan 8.380 nan 0.000 0.433 86 E N 0.879 121.225 120.200 0.244 0.000 2.463 86 E HA -0.105 4.244 4.350 -0.000 0.000 0.201 86 E C 1.013 177.725 176.600 0.187 0.000 1.045 86 E CA 1.143 57.657 56.400 0.190 0.000 0.872 86 E CB -0.463 29.331 29.700 0.157 0.000 0.797 86 E HN 0.322 nan 8.360 nan 0.000 0.538 87 T N -2.356 112.338 114.554 0.233 0.000 3.129 87 T HA 0.060 4.410 4.350 -0.000 0.000 0.251 87 T C 0.499 175.372 174.700 0.289 0.000 1.117 87 T CA 0.358 62.623 62.100 0.275 0.000 1.034 87 T CB 0.581 69.644 68.868 0.325 0.000 0.968 87 T HN 0.089 nan 8.240 nan 0.000 0.526 88 T N -0.076 114.602 114.554 0.208 0.000 2.942 88 T HA 0.296 4.645 4.350 -0.000 0.000 0.327 88 T C -0.062 174.753 174.700 0.191 0.000 1.360 88 T CA -0.608 61.547 62.100 0.091 0.000 1.055 88 T CB 1.897 70.623 68.868 -0.236 0.000 1.261 88 T HN -0.075 nan 8.240 nan 0.000 0.485 89 E N 2.087 122.438 120.200 0.252 0.000 2.285 89 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 89 E C 0.719 177.484 176.600 0.275 0.000 0.997 89 E CA 0.377 56.940 56.400 0.271 0.000 0.845 89 E CB 0.063 29.934 29.700 0.285 0.000 0.782 89 E HN 0.564 nan 8.360 nan 0.000 0.491 90 L N 1.913 123.276 121.223 0.234 0.000 2.439 90 L HA 0.140 4.480 4.340 -0.000 0.000 0.269 90 L C 0.777 177.779 176.870 0.220 0.000 1.179 90 L CA 0.106 55.072 54.840 0.209 0.000 0.828 90 L CB 0.343 42.513 42.059 0.184 0.000 1.106 90 L HN -0.176 nan 8.230 nan 0.000 0.467 91 R N 0.789 121.287 120.500 -0.003 0.000 2.854 91 R HA 0.705 5.045 4.340 -0.000 0.000 0.271 91 R C -0.705 175.184 176.300 -0.685 0.000 0.994 91 R CA -0.611 55.204 56.100 -0.475 0.000 0.945 91 R CB 2.237 31.894 30.300 -1.071 0.000 1.194 91 R HN 0.659 nan 8.270 nan 0.000 0.476 92 T N -1.250 112.828 114.554 -0.793 0.000 2.802 92 T HA 0.177 4.526 4.350 -0.000 0.000 0.311 92 T C 0.669 175.254 174.700 -0.192 0.000 1.405 92 T CA -0.365 61.459 62.100 -0.460 0.000 1.016 92 T CB 1.316 69.678 68.868 -0.842 0.000 1.352 92 T HN 0.314 nan 8.240 nan 0.000 0.498 93 V N -0.493 119.442 119.914 0.036 0.000 2.871 93 V HA 0.384 4.504 4.120 -0.000 0.000 0.256 93 V C 0.390 176.490 176.094 0.010 0.000 1.082 93 V CA 1.346 63.701 62.300 0.091 0.000 1.105 93 V CB -0.290 31.589 31.823 0.092 0.000 0.713 93 V HN 0.774 nan 8.190 nan 0.000 0.473 94 D N -1.766 118.576 120.400 -0.098 0.000 2.548 94 D HA 0.181 4.820 4.640 -0.000 0.000 0.214 94 D C -0.367 175.876 176.300 -0.096 0.000 1.345 94 D CA -0.543 53.456 54.000 -0.002 0.000 0.945 94 D CB 0.683 41.546 40.800 0.104 0.000 1.499 94 D HN 0.188 nan 8.370 nan 0.000 0.579 95 W N 2.338 123.620 121.300 -0.030 0.000 2.825 95 W HA 0.068 4.727 4.660 -0.000 0.000 0.243 95 W C 1.405 177.734 176.519 -0.317 0.000 1.293 95 W CA -0.039 57.187 57.345 -0.199 0.000 1.403 95 W CB 0.036 29.292 29.460 -0.340 0.000 1.134 95 W HN 0.382 nan 8.180 nan 0.000 0.666 96 F N 0.033 120.047 119.950 0.107 0.000 2.732 96 F HA 0.156 4.683 4.527 -0.000 0.000 0.303 96 F C 2.198 177.944 175.800 -0.090 0.000 1.110 96 F CA 0.844 58.809 58.000 -0.058 0.000 1.355 96 F CB -0.957 37.892 39.000 -0.252 0.000 1.081 96 F HN -0.162 nan 8.300 nan 0.000 0.565 97 K N 0.037 120.499 120.400 0.102 0.000 2.155 97 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 97 K C 0.885 177.505 176.600 0.034 0.000 1.052 97 K CA 0.914 57.219 56.287 0.031 0.000 0.948 97 K CB -1.252 31.253 32.500 0.009 0.000 0.728 97 K HN 0.518 nan 8.250 nan 0.000 0.448 98 H N 0.902 119.970 119.070 -0.003 0.000 3.016 98 H HA 0.083 4.639 4.556 -0.000 0.000 0.345 98 H C -0.692 174.667 175.328 0.052 0.000 1.066 98 H CA 0.290 56.350 56.048 0.021 0.000 1.390 98 H CB 0.449 30.233 29.762 0.036 0.000 1.344 98 H HN 0.194 nan 8.280 nan 0.000 0.605 99 R N 3.447 123.609 120.500 -0.564 0.000 2.533 99 R HA 0.057 4.397 4.340 -0.000 0.000 0.288 99 R C -1.223 174.895 176.300 -0.303 0.000 1.039 99 R CA -0.876 55.063 56.100 -0.269 0.000 0.909 99 R CB 1.396 31.650 30.300 -0.077 0.000 1.195 99 R HN 0.741 nan 8.270 nan 0.000 0.438 100 D N 4.052 124.367 120.400 -0.141 0.000 2.358 100 D HA 0.116 4.755 4.640 -0.000 0.000 0.258 100 D C -1.496 174.827 176.300 0.038 0.000 1.223 100 D CA -1.879 52.109 54.000 -0.021 0.000 0.886 100 D CB 1.356 42.116 40.800 -0.067 0.000 1.120 100 D HN 0.110 nan 8.370 nan 0.000 0.482 101 P HA -0.084 nan 4.420 nan 0.000 0.221 101 P C 1.058 178.351 177.300 -0.013 0.000 1.145 101 P CA 0.923 64.125 63.100 0.169 0.000 0.795 101 P CB 0.185 31.983 31.700 0.164 0.000 0.775 102 L N -1.735 119.459 121.223 -0.047 0.000 2.592 102 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 102 L C 0.475 177.215 176.870 -0.217 0.000 1.127 102 L CA -0.068 54.712 54.840 -0.100 0.000 0.884 102 L CB -0.540 41.508 42.059 -0.018 0.000 1.065 102 L HN -0.108 nan 8.230 nan 0.000 0.457 103 R N 0.810 121.051 120.500 -0.432 0.000 3.322 103 R HA -0.193 4.147 4.340 -0.000 0.000 0.253 103 R C -0.308 175.688 176.300 -0.506 0.000 0.987 103 R CA 0.398 55.950 56.100 -0.913 0.000 0.666 103 R CB -1.824 28.212 30.300 -0.439 0.000 1.072 103 R HN 0.400 nan 8.270 nan 0.000 0.447 104 R N 1.754 122.086 120.500 -0.280 0.000 2.210 104 R HA 0.156 4.496 4.340 -0.000 0.000 0.338 104 R C 0.639 177.236 176.300 0.496 0.000 1.062 104 R CA -0.313 55.858 56.100 0.118 0.000 0.902 104 R CB 0.462 30.864 30.300 0.170 0.000 1.050 104 R HN 0.296 nan 8.270 nan 0.000 0.461 105 W N 2.159 123.661 121.300 0.336 0.000 2.615 105 W HA 0.232 4.892 4.660 -0.000 0.000 0.423 105 W C 1.223 177.987 176.519 0.409 0.000 1.666 105 W CA -0.860 56.723 57.345 0.397 0.000 1.717 105 W CB -0.475 29.171 29.460 0.310 0.000 1.696 105 W HN 0.486 nan 8.180 nan 0.000 0.701 106 H N 0.657 120.026 119.070 0.498 0.000 2.352 106 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 106 H C 2.103 177.353 175.328 -0.130 0.000 1.097 106 H CA 2.949 59.146 56.048 0.249 0.000 1.311 106 H CB -0.331 29.585 29.762 0.257 0.000 1.377 106 H HN 0.508 nan 8.280 nan 0.000 0.504 107 A N 1.410 123.978 122.820 -0.420 0.000 1.851 107 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 107 A C -0.071 177.184 177.584 -0.548 0.000 1.195 107 A CA 1.740 53.422 52.037 -0.591 0.000 0.622 107 A CB -1.501 16.873 19.000 -1.043 0.000 0.831 107 A HN 0.415 nan 8.150 nan 0.000 0.444 108 P HA -0.172 nan 4.420 nan 0.000 0.216 108 P C 1.420 178.538 177.300 -0.303 0.000 1.150 108 P CA 1.282 64.136 63.100 -0.409 0.000 0.837 108 P CB -0.174 31.308 31.700 -0.363 0.000 0.786 109 Y N 1.150 121.157 120.300 -0.489 0.000 2.114 109 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 109 Y C 2.057 177.648 175.900 -0.515 0.000 1.143 109 Y CA 1.589 59.322 58.100 -0.611 0.000 1.135 109 Y CB -1.091 36.695 38.460 -1.122 0.000 0.980 109 Y HN -0.189 nan 8.280 nan 0.000 0.499 110 V N -0.737 118.840 119.914 -0.561 0.000 2.667 110 V HA -0.166 3.953 4.120 -0.000 0.000 0.252 110 V C 2.246 178.154 176.094 -0.311 0.000 1.065 110 V CA 2.019 64.034 62.300 -0.475 0.000 1.083 110 V CB -0.953 30.689 31.823 -0.303 0.000 0.692 110 V HN 0.380 nan 8.190 nan 0.000 0.468 111 K N 0.706 120.944 120.400 -0.270 0.000 2.002 111 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 111 K C 1.873 178.373 176.600 -0.166 0.000 1.048 111 K CA 2.265 58.445 56.287 -0.178 0.000 0.930 111 K CB -0.321 32.077 32.500 -0.170 0.000 0.714 111 K HN 0.494 nan 8.250 nan 0.000 0.438 112 D N 0.511 120.778 120.400 -0.221 0.000 2.097 112 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 112 D C 1.780 177.972 176.300 -0.180 0.000 0.989 112 D CA 1.168 55.059 54.000 -0.183 0.000 0.827 112 D CB -0.065 40.617 40.800 -0.196 0.000 0.966 112 D HN 0.247 nan 8.370 nan 0.000 0.456 113 K N 0.372 120.582 120.400 -0.317 0.000 2.147 113 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 113 K C 1.926 178.484 176.600 -0.070 0.000 1.049 113 K CA 1.069 57.203 56.287 -0.254 0.000 0.936 113 K CB 0.008 32.228 32.500 -0.467 0.000 0.722 113 K HN 0.050 nan 8.250 nan 0.000 0.446 114 A N 1.309 124.091 122.820 -0.063 0.000 1.898 114 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 114 A C 1.784 179.443 177.584 0.124 0.000 1.181 114 A CA 1.572 53.651 52.037 0.070 0.000 0.620 114 A CB -0.414 18.602 19.000 0.027 0.000 0.819 114 A HN 0.438 nan 8.150 nan 0.000 0.442 115 E N -0.166 120.066 120.200 0.053 0.000 2.085 115 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 115 E C 1.953 178.639 176.600 0.142 0.000 0.994 115 E CA 1.482 57.929 56.400 0.077 0.000 0.801 115 E CB -0.218 29.496 29.700 0.023 0.000 0.743 115 E HN 0.746 nan 8.360 nan 0.000 0.453 116 E N 0.271 120.539 120.200 0.114 0.000 2.153 116 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 116 E C 1.655 178.462 176.600 0.345 0.000 0.988 116 E CA 0.751 57.242 56.400 0.152 0.000 0.811 116 E CB -0.185 29.572 29.700 0.095 0.000 0.746 116 E HN 0.435 nan 8.360 nan 0.000 0.466 117 W N 1.562 122.911 121.300 0.082 0.000 2.379 117 W HA -0.167 4.493 4.660 -0.000 0.000 0.307 117 W C 1.912 178.503 176.519 0.119 0.000 1.200 117 W CA 0.668 58.072 57.345 0.097 0.000 1.297 117 W CB 0.121 29.609 29.460 0.047 0.000 1.140 117 W HN -0.042 nan 8.180 nan 0.000 0.507 118 R N -0.657 119.925 120.500 0.137 0.000 2.115 118 R HA -0.198 4.142 4.340 -0.000 0.000 0.226 118 R C 2.077 178.396 176.300 0.031 0.000 1.100 118 R CA 1.487 57.554 56.100 -0.056 0.000 0.980 118 R CB -1.197 29.100 30.300 -0.005 0.000 0.875 118 R HN 0.343 nan 8.270 nan 0.000 0.445 119 Y N 1.817 122.143 120.300 0.043 0.000 2.181 119 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 119 Y C 2.317 178.294 175.900 0.129 0.000 1.146 119 Y CA 1.801 59.951 58.100 0.082 0.000 1.164 119 Y CB -0.079 38.447 38.460 0.109 0.000 0.982 119 Y HN -0.069 nan 8.280 nan 0.000 0.515 120 T N -0.027 114.785 114.554 0.431 0.000 2.746 120 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 120 T C 1.685 176.395 174.700 0.017 0.000 1.039 120 T CA 1.597 63.910 62.100 0.354 0.000 1.142 120 T CB -0.460 68.727 68.868 0.532 0.000 0.866 120 T HN 0.521 nan 8.240 nan 0.000 0.444 121 D N 0.499 120.809 120.400 -0.150 0.000 2.117 121 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 121 D C 2.367 178.543 176.300 -0.207 0.000 0.987 121 D CA 0.997 54.830 54.000 -0.279 0.000 0.829 121 D CB 0.042 40.574 40.800 -0.448 0.000 0.961 121 D HN 0.200 nan 8.370 nan 0.000 0.460 122 R N -0.763 119.629 120.500 -0.180 0.000 2.075 122 R HA -0.113 4.226 4.340 -0.000 0.000 0.232 122 R C 2.294 178.467 176.300 -0.212 0.000 1.126 122 R CA 1.069 57.054 56.100 -0.191 0.000 0.963 122 R CB -0.549 29.619 30.300 -0.219 0.000 0.858 122 R HN 0.199 nan 8.270 nan 0.000 0.435 123 F N 0.910 120.627 119.950 -0.388 0.000 2.102 123 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 123 F C 1.558 177.115 175.800 -0.406 0.000 1.105 123 F CA 1.549 59.266 58.000 -0.471 0.000 1.239 123 F CB -0.296 38.199 39.000 -0.842 0.000 0.991 123 F HN -0.061 nan 8.300 nan 0.000 0.474 124 L N -0.089 120.773 121.223 -0.601 0.000 2.083 124 L HA -0.235 4.104 4.340 -0.000 0.000 0.209 124 L C 2.547 179.253 176.870 -0.272 0.000 1.083 124 L CA 1.480 55.898 54.840 -0.704 0.000 0.752 124 L CB -0.926 40.720 42.059 -0.688 0.000 0.899 124 L HN 0.275 nan 8.230 nan 0.000 0.433 125 Q N -0.233 119.447 119.800 -0.199 0.000 2.079 125 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 125 Q C 2.336 178.267 176.000 -0.116 0.000 0.974 125 Q CA 1.448 57.195 55.803 -0.095 0.000 0.840 125 Q CB -0.315 28.361 28.738 -0.103 0.000 0.898 125 Q HN 0.607 nan 8.270 nan 0.000 0.430 126 G N -0.250 108.433 108.800 -0.196 0.000 2.408 126 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 126 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 126 G C 1.177 175.956 174.900 -0.202 0.000 1.150 126 G CA 0.472 45.462 45.100 -0.184 0.000 0.776 126 G HN 0.358 nan 8.290 nan 0.000 0.542 127 Y N 2.620 122.637 120.300 -0.472 0.000 2.200 127 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 127 Y C 3.137 178.948 175.900 -0.147 0.000 1.137 127 Y CA 2.032 59.874 58.100 -0.429 0.000 1.163 127 Y CB -0.022 37.964 38.460 -0.789 0.000 0.988 127 Y HN 0.312 nan 8.280 nan 0.000 0.518 128 S N -0.044 115.739 115.700 0.139 0.000 2.387 128 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 128 S C 2.164 176.736 174.600 -0.047 0.000 1.026 128 S CA 0.681 58.942 58.200 0.103 0.000 0.972 128 S CB -0.912 62.400 63.200 0.187 0.000 0.814 128 S HN 0.459 nan 8.310 nan 0.000 0.477 129 A N 1.465 124.248 122.820 -0.062 0.000 2.014 129 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 129 A C 1.807 179.329 177.584 -0.104 0.000 1.163 129 A CA 1.456 53.447 52.037 -0.076 0.000 0.652 129 A CB -0.687 18.271 19.000 -0.070 0.000 0.808 129 A HN 0.487 nan 8.150 nan 0.000 0.449 130 D N -1.334 118.977 120.400 -0.148 0.000 2.340 130 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 130 D C 1.328 177.510 176.300 -0.197 0.000 1.039 130 D CA 0.951 54.852 54.000 -0.164 0.000 0.866 130 D CB -0.188 40.501 40.800 -0.185 0.000 0.913 130 D HN 0.444 nan 8.370 nan 0.000 0.523 131 G N 1.120 109.794 108.800 -0.210 0.000 2.233 131 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.270 131 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.270 131 G C 0.990 175.725 174.900 -0.276 0.000 1.011 131 G CA 0.705 45.684 45.100 -0.202 0.000 0.762 131 G HN 0.449 nan 8.290 nan 0.000 0.511 132 Q N -1.168 118.334 119.800 -0.496 0.000 2.443 132 Q HA -0.022 4.318 4.340 -0.000 0.000 0.213 132 Q C 2.507 178.284 176.000 -0.371 0.000 0.982 132 Q CA 1.064 56.551 55.803 -0.527 0.000 0.894 132 Q CB -0.093 28.157 28.738 -0.813 0.000 0.947 132 Q HN 0.709 nan 8.270 nan 0.000 0.480 133 I N 0.844 121.238 120.570 -0.294 0.000 2.493 133 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 133 I C 1.719 177.856 176.117 0.033 0.000 1.160 133 I CA 1.246 62.562 61.300 0.027 0.000 1.445 133 I CB -0.033 38.010 38.000 0.073 0.000 1.086 133 I HN 0.012 nan 8.210 nan 0.000 0.433 134 R N 0.575 121.059 120.500 -0.026 0.000 2.170 134 R HA -0.115 4.225 4.340 -0.000 0.000 0.242 134 R C 1.961 178.278 176.300 0.028 0.000 1.145 134 R CA 1.318 57.417 56.100 -0.001 0.000 0.984 134 R CB -0.612 29.671 30.300 -0.028 0.000 0.869 134 R HN 0.473 nan 8.270 nan 0.000 0.455 135 A N 0.365 123.203 122.820 0.029 0.000 2.251 135 A HA 0.102 4.422 4.320 -0.000 0.000 0.209 135 A C 0.846 178.490 177.584 0.100 0.000 1.187 135 A CA -0.200 51.866 52.037 0.049 0.000 0.823 135 A CB -0.071 18.945 19.000 0.027 0.000 0.846 135 A HN 0.174 nan 8.150 nan 0.000 0.486 136 M N 1.552 121.239 119.600 0.145 0.000 2.146 136 M HA 0.145 4.625 4.480 -0.000 0.000 0.357 136 M C -0.052 176.388 176.300 0.233 0.000 1.261 136 M CA -0.457 54.974 55.300 0.217 0.000 1.106 136 M CB 0.421 33.186 32.600 0.274 0.000 1.612 136 M HN 0.378 nan 8.290 nan 0.000 0.470 137 N N 6.278 125.151 118.700 0.289 0.000 2.440 137 N HA 0.038 4.777 4.740 -0.000 0.000 0.265 137 N C -2.163 173.549 175.510 0.337 0.000 1.239 137 N CA -0.857 52.383 53.050 0.317 0.000 0.909 137 N CB 1.117 39.874 38.487 0.450 0.000 1.066 137 N HN 0.439 nan 8.380 nan 0.000 0.474 138 P HA -0.100 nan 4.420 nan 0.000 0.216 138 P C 1.074 178.526 177.300 0.254 0.000 1.153 138 P CA 1.551 64.790 63.100 0.232 0.000 0.858 138 P CB 0.216 32.022 31.700 0.176 0.000 0.789 139 T N -1.641 113.081 114.554 0.280 0.000 2.737 139 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 139 T C 1.420 176.335 174.700 0.359 0.000 1.038 139 T CA 0.878 63.153 62.100 0.291 0.000 1.144 139 T CB -0.906 68.150 68.868 0.313 0.000 0.866 139 T HN 0.278 nan 8.240 nan 0.000 0.434 140 W N 2.847 124.254 121.300 0.177 0.000 2.338 140 W HA -0.135 4.525 4.660 -0.000 0.000 0.304 140 W C 2.366 179.041 176.519 0.259 0.000 1.212 140 W CA 1.258 58.657 57.345 0.090 0.000 1.264 140 W CB -0.363 28.939 29.460 -0.263 0.000 1.142 140 W HN 0.172 nan 8.180 nan 0.000 0.512 141 R N 0.548 121.220 120.500 0.287 0.000 2.070 141 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 141 R C 1.769 178.222 176.300 0.255 0.000 1.138 141 R CA 2.272 58.525 56.100 0.255 0.000 0.936 141 R CB -0.693 29.795 30.300 0.314 0.000 0.839 141 R HN 0.011 nan 8.270 nan 0.000 0.429 142 D N -0.483 120.053 120.400 0.226 0.000 2.277 142 D HA -0.100 4.539 4.640 -0.000 0.000 0.208 142 D C 1.469 177.773 176.300 0.006 0.000 0.962 142 D CA 0.851 54.928 54.000 0.129 0.000 0.865 142 D CB 0.189 41.045 40.800 0.094 0.000 0.939 142 D HN 0.469 nan 8.370 nan 0.000 0.510 143 E N -0.612 119.595 120.200 0.011 0.000 2.121 143 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 143 E C 1.622 178.094 176.600 -0.213 0.000 0.940 143 E CA 0.021 56.338 56.400 -0.138 0.000 0.884 143 E CB 0.152 29.758 29.700 -0.157 0.000 0.874 143 E HN 0.036 nan 8.360 nan 0.000 0.471 144 F N 0.779 120.679 119.950 -0.084 0.000 2.293 144 F HA -0.064 4.462 4.527 -0.000 0.000 0.297 144 F C 2.140 177.890 175.800 -0.083 0.000 1.089 144 F CA 0.373 58.301 58.000 -0.119 0.000 1.377 144 F CB 0.066 38.552 39.000 -0.857 0.000 1.051 144 F HN 0.147 nan 8.300 nan 0.000 0.511 145 I N -0.207 120.309 120.570 -0.089 0.000 2.296 145 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 145 I C 2.305 178.556 176.117 0.222 0.000 1.087 145 I CA 1.042 62.403 61.300 0.101 0.000 1.393 145 I CB -1.440 36.616 38.000 0.095 0.000 1.093 145 I HN 0.236 nan 8.210 nan 0.000 0.421 146 N N 1.155 119.963 118.700 0.180 0.000 2.142 146 N HA -0.215 4.524 4.740 -0.000 0.000 0.186 146 N C 2.124 177.623 175.510 -0.018 0.000 1.023 146 N CA 1.297 54.420 53.050 0.121 0.000 0.852 146 N CB 0.421 38.871 38.487 -0.061 0.000 0.998 146 N HN 0.314 nan 8.380 nan 0.000 0.424 147 R N -0.967 119.458 120.500 -0.124 0.000 2.062 147 R HA -0.021 4.318 4.340 -0.000 0.000 0.218 147 R C 1.884 178.044 176.300 -0.234 0.000 1.161 147 R CA 0.672 56.593 56.100 -0.299 0.000 0.994 147 R CB -0.324 29.604 30.300 -0.620 0.000 0.888 147 R HN 0.201 nan 8.270 nan 0.000 0.442 148 Y N -0.887 119.529 120.300 0.194 0.000 2.243 148 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 148 Y C 2.231 178.442 175.900 0.518 0.000 1.124 148 Y CA 1.010 59.388 58.100 0.463 0.000 1.159 148 Y CB -0.337 38.396 38.460 0.455 0.000 1.008 148 Y HN 0.286 nan 8.280 nan 0.000 0.527 149 W N 0.998 122.368 121.300 0.117 0.000 2.409 149 W HA -0.097 4.563 4.660 -0.000 0.000 0.299 149 W C 2.069 178.540 176.519 -0.080 0.000 1.203 149 W CA 1.179 58.291 57.345 -0.389 0.000 1.298 149 W CB -0.407 28.739 29.460 -0.524 0.000 1.127 149 W HN 0.159 nan 8.180 nan 0.000 0.528 150 G N 0.970 109.770 108.800 -0.000 0.000 2.446 150 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.217 150 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.217 150 G C 1.632 176.478 174.900 -0.090 0.000 1.168 150 G CA 1.732 46.763 45.100 -0.116 0.000 0.771 150 G HN 0.369 nan 8.290 nan 0.000 0.551 151 A N 0.160 123.002 122.820 0.037 0.000 1.978 151 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 151 A C 2.137 179.607 177.584 -0.190 0.000 1.170 151 A CA 1.527 53.603 52.037 0.065 0.000 0.636 151 A CB -0.546 18.535 19.000 0.135 0.000 0.810 151 A HN 0.402 nan 8.150 nan 0.000 0.448 152 F N 1.088 120.770 119.950 -0.447 0.000 2.333 152 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 152 F C 1.776 177.202 175.800 -0.623 0.000 1.083 152 F CA 1.193 58.871 58.000 -0.536 0.000 1.395 152 F CB -0.263 38.480 39.000 -0.429 0.000 1.056 152 F HN 0.294 nan 8.300 nan 0.000 0.529 153 L N -1.688 119.124 121.223 -0.685 0.000 2.131 153 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 153 L C 1.857 178.197 176.870 -0.884 0.000 1.092 153 L CA 1.775 56.136 54.840 -0.797 0.000 0.759 153 L CB -1.993 39.597 42.059 -0.781 0.000 0.903 153 L HN -0.005 nan 8.230 nan 0.000 0.435 154 F N 0.670 120.077 119.950 -0.906 0.000 2.293 154 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 154 F C 2.626 177.725 175.800 -1.168 0.000 1.086 154 F CA 1.468 58.826 58.000 -1.069 0.000 1.375 154 F CB -0.847 37.122 39.000 -1.719 0.000 1.045 154 F HN 0.352 nan 8.300 nan 0.000 0.516 155 N N 0.770 118.707 118.700 -1.272 0.000 2.080 155 N HA -0.181 4.558 4.740 -0.000 0.000 0.189 155 N C 1.735 176.957 175.510 -0.480 0.000 1.036 155 N CA 1.525 54.110 53.050 -0.775 0.000 0.846 155 N CB -0.045 38.055 38.487 -0.646 0.000 1.015 155 N HN 0.198 nan 8.380 nan 0.000 0.423 156 E N 0.018 119.813 120.200 -0.675 0.000 2.110 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 156 E C 1.749 178.215 176.600 -0.222 0.000 0.988 156 E CA 0.679 56.842 56.400 -0.395 0.000 0.804 156 E CB -0.613 28.833 29.700 -0.424 0.000 0.745 156 E HN 0.543 nan 8.360 nan 0.000 0.458 157 Y N 1.411 121.473 120.300 -0.397 0.000 2.242 157 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 157 Y C 2.339 178.129 175.900 -0.184 0.000 1.137 157 Y CA 1.701 59.639 58.100 -0.270 0.000 1.181 157 Y CB -0.568 37.663 38.460 -0.382 0.000 0.989 157 Y HN 0.010 nan 8.280 nan 0.000 0.527 158 G N 0.282 108.941 108.800 -0.235 0.000 2.402 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 158 G C 1.662 176.337 174.900 -0.374 0.000 1.162 158 G CA 1.077 46.017 45.100 -0.266 0.000 0.777 158 G HN 0.443 nan 8.290 nan 0.000 0.539 159 L N -0.383 120.724 121.223 -0.193 0.000 2.141 159 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 159 L C 2.570 179.402 176.870 -0.063 0.000 1.094 159 L CA 0.939 55.709 54.840 -0.116 0.000 0.763 159 L CB -0.519 41.542 42.059 0.004 0.000 0.908 159 L HN 0.295 nan 8.230 nan 0.000 0.437 160 F N 1.687 121.468 119.950 -0.281 0.000 2.046 160 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 160 F C 2.058 177.644 175.800 -0.357 0.000 1.123 160 F CA 2.051 59.873 58.000 -0.297 0.000 1.199 160 F CB -0.784 37.973 39.000 -0.404 0.000 0.972 160 F HN 0.039 nan 8.300 nan 0.000 0.474 161 N N 0.246 118.109 118.700 -1.395 0.000 2.272 161 N HA -0.148 4.591 4.740 -0.000 0.000 0.185 161 N C 1.861 176.624 175.510 -1.244 0.000 1.014 161 N CA 0.917 52.932 53.050 -1.725 0.000 0.870 161 N CB -0.354 36.659 38.487 -2.457 0.000 0.975 161 N HN 0.476 nan 8.380 nan 0.000 0.433 162 A N 0.023 122.331 122.820 -0.854 0.000 2.125 162 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 162 A C 1.156 178.515 177.584 -0.375 0.000 1.156 162 A CA 1.273 53.032 52.037 -0.463 0.000 0.671 162 A CB -0.537 18.245 19.000 -0.364 0.000 0.794 162 A HN 0.381 nan 8.150 nan 0.000 0.459 163 H N -0.301 118.541 119.070 -0.380 0.000 2.548 163 H HA 0.029 4.585 4.556 -0.000 0.000 0.265 163 H C 2.425 177.620 175.328 -0.221 0.000 0.969 163 H CA 0.829 56.753 56.048 -0.206 0.000 1.155 163 H CB 0.061 29.749 29.762 -0.124 0.000 1.394 163 H HN 0.664 nan 8.280 nan 0.000 0.570 164 S N 0.252 115.818 115.700 -0.223 0.000 2.359 164 S HA -0.328 4.142 4.470 -0.000 0.000 0.224 164 S C 2.087 176.634 174.600 -0.088 0.000 1.035 164 S CA 1.580 59.678 58.200 -0.170 0.000 1.018 164 S CB -0.261 62.827 63.200 -0.188 0.000 0.876 164 S HN 0.580 nan 8.310 nan 0.000 0.448 165 Q N 1.516 121.272 119.800 -0.074 0.000 2.124 165 Q HA -0.032 4.307 4.340 -0.000 0.000 0.202 165 Q C 2.235 178.215 176.000 -0.033 0.000 0.977 165 Q CA 1.473 57.250 55.803 -0.043 0.000 0.850 165 Q CB -0.880 27.833 28.738 -0.042 0.000 0.901 165 Q HN 0.718 nan 8.270 nan 0.000 0.429 166 G N 0.283 109.077 108.800 -0.012 0.000 2.422 166 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 166 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 166 G C 1.455 176.257 174.900 -0.162 0.000 1.146 166 G CA 0.766 45.855 45.100 -0.018 0.000 0.769 166 G HN 0.486 nan 8.290 nan 0.000 0.547 167 A N 0.717 123.477 122.820 -0.100 0.000 1.978 167 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 167 A C 2.320 179.837 177.584 -0.112 0.000 1.170 167 A CA 2.231 54.198 52.037 -0.118 0.000 0.636 167 A CB -0.316 18.641 19.000 -0.073 0.000 0.810 167 A HN 0.362 nan 8.150 nan 0.000 0.448 168 R N -0.222 120.224 120.500 -0.090 0.000 2.080 168 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 168 R C 1.449 177.743 176.300 -0.010 0.000 1.107 168 R CA 1.617 57.690 56.100 -0.045 0.000 0.980 168 R CB -0.207 30.069 30.300 -0.041 0.000 0.879 168 R HN 0.414 nan 8.270 nan 0.000 0.439 169 E N 0.680 120.773 120.200 -0.179 0.000 2.447 169 E HA 0.219 4.568 4.350 -0.000 0.000 0.195 169 E C 0.142 176.137 176.600 -1.008 0.000 1.028 169 E CA 0.547 56.750 56.400 -0.328 0.000 0.876 169 E CB 0.038 29.580 29.700 -0.264 0.000 0.885 169 E HN 0.354 nan 8.360 nan 0.000 0.500 170 A N 1.560 123.596 122.820 -1.306 0.000 2.603 170 A HA -0.054 4.265 4.320 -0.000 0.000 0.235 170 A C 0.983 177.692 177.584 -1.458 0.000 1.035 170 A CA 0.338 51.226 52.037 -1.916 0.000 0.755 170 A CB -0.052 18.302 19.000 -1.077 0.000 0.954 170 A HN 0.242 nan 8.150 nan 0.000 0.511 171 L N 2.146 122.519 121.223 -1.416 0.000 2.627 171 L HA 0.146 4.485 4.340 -0.000 0.000 0.232 171 L C 0.776 177.079 176.870 -0.946 0.000 1.150 171 L CA 0.682 54.867 54.840 -1.091 0.000 0.917 171 L CB -0.939 40.378 42.059 -1.237 0.000 1.104 171 L HN 0.876 nan 8.230 nan 0.000 0.445 172 S N -3.491 111.698 115.700 -0.852 0.000 2.587 172 S HA 0.180 4.650 4.470 -0.000 0.000 0.269 172 S C -0.062 174.240 174.600 -0.496 0.000 1.154 172 S CA -0.582 57.160 58.200 -0.764 0.000 0.824 172 S CB 1.345 64.059 63.200 -0.811 0.000 1.118 172 S HN 0.152 nan 8.310 nan 0.000 0.462 173 D N 1.592 121.818 120.400 -0.289 0.000 2.097 173 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 173 D C 2.148 178.334 176.300 -0.189 0.000 0.989 173 D CA 1.657 55.535 54.000 -0.205 0.000 0.827 173 D CB -0.927 39.817 40.800 -0.094 0.000 0.966 173 D HN 0.631 nan 8.370 nan 0.000 0.456 174 V N -0.108 119.734 119.914 -0.120 0.000 2.392 174 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 174 V C 2.466 178.585 176.094 0.042 0.000 1.059 174 V CA 2.302 64.578 62.300 -0.040 0.000 1.051 174 V CB -1.873 29.946 31.823 -0.007 0.000 0.658 174 V HN 0.469 nan 8.190 nan 0.000 0.455 175 T N -0.734 113.805 114.554 -0.026 0.000 2.812 175 T HA -0.184 4.165 4.350 -0.000 0.000 0.264 175 T C 2.046 176.559 174.700 -0.311 0.000 1.042 175 T CA 1.393 63.423 62.100 -0.116 0.000 1.140 175 T CB -0.482 68.351 68.868 -0.058 0.000 0.870 175 T HN 0.557 nan 8.240 nan 0.000 0.445 176 R N 0.918 121.200 120.500 -0.362 0.000 2.083 176 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 176 R C 2.282 178.316 176.300 -0.443 0.000 1.137 176 R CA 1.611 57.473 56.100 -0.398 0.000 0.951 176 R CB -0.789 29.283 30.300 -0.380 0.000 0.851 176 R HN 0.334 nan 8.270 nan 0.000 0.434 177 V N 0.436 120.079 119.914 -0.452 0.000 2.295 177 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 177 V C 2.337 177.863 176.094 -0.946 0.000 1.049 177 V CA 2.150 64.030 62.300 -0.700 0.000 1.024 177 V CB -0.440 31.080 31.823 -0.505 0.000 0.648 177 V HN 0.398 nan 8.190 nan 0.000 0.447 178 S N -0.160 115.149 115.700 -0.652 0.000 2.368 178 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 178 S C 1.881 175.608 174.600 -1.455 0.000 1.030 178 S CA 1.547 59.249 58.200 -0.829 0.000 0.999 178 S CB -0.405 62.485 63.200 -0.517 0.000 0.844 178 S HN 0.374 nan 8.310 nan 0.000 0.459 179 L N 1.702 122.247 121.223 -1.130 0.000 2.046 179 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 179 L C 2.448 179.137 176.870 -0.301 0.000 1.077 179 L CA 1.853 56.279 54.840 -0.690 0.000 0.747 179 L CB -1.146 40.732 42.059 -0.302 0.000 0.896 179 L HN 0.278 nan 8.230 nan 0.000 0.432 180 A N -1.209 121.386 122.820 -0.376 0.000 1.902 180 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 180 A C 2.293 179.850 177.584 -0.045 0.000 1.181 180 A CA 1.813 53.724 52.037 -0.210 0.000 0.623 180 A CB -1.034 17.776 19.000 -0.316 0.000 0.818 180 A HN 0.485 nan 8.150 nan 0.000 0.443 181 F N -1.888 117.843 119.950 -0.364 0.000 2.234 181 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 181 F C 2.287 178.084 175.800 -0.005 0.000 1.087 181 F CA 0.056 57.822 58.000 -0.389 0.000 1.340 181 F CB -0.219 38.377 39.000 -0.674 0.000 1.031 181 F HN 0.351 nan 8.300 nan 0.000 0.500 182 W N 0.661 122.008 121.300 0.079 0.000 2.381 182 W HA -0.005 4.655 4.660 -0.000 0.000 0.301 182 W C 2.521 178.971 176.519 -0.115 0.000 1.205 182 W CA 1.023 58.375 57.345 0.012 0.000 1.285 182 W CB -1.767 27.706 29.460 0.022 0.000 1.133 182 W HN -0.038 nan 8.180 nan 0.000 0.521 183 G N -0.493 108.224 108.800 -0.139 0.000 2.402 183 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.216 183 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.216 183 G C 1.479 176.487 174.900 0.180 0.000 1.162 183 G CA 0.607 45.474 45.100 -0.388 0.000 0.777 183 G HN 0.116 nan 8.290 nan 0.000 0.539 184 F N 1.793 121.796 119.950 0.088 0.000 2.171 184 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 184 F C 2.129 177.942 175.800 0.021 0.000 1.090 184 F CA 1.459 59.515 58.000 0.092 0.000 1.293 184 F CB -0.010 39.087 39.000 0.162 0.000 1.013 184 F HN 0.082 nan 8.300 nan 0.000 0.486 185 D N -0.278 120.199 120.400 0.130 0.000 2.219 185 D HA -0.116 4.523 4.640 -0.000 0.000 0.205 185 D C 2.217 178.538 176.300 0.035 0.000 0.970 185 D CA 0.760 54.740 54.000 -0.033 0.000 0.851 185 D CB -0.078 40.698 40.800 -0.040 0.000 0.943 185 D HN 0.106 nan 8.370 nan 0.000 0.488 186 K N 0.512 120.945 120.400 0.056 0.000 2.062 186 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 186 K C 2.194 178.725 176.600 -0.115 0.000 1.051 186 K CA 0.188 56.501 56.287 0.043 0.000 0.941 186 K CB -0.416 32.141 32.500 0.095 0.000 0.719 186 K HN 0.271 nan 8.250 nan 0.000 0.440 187 I N 1.273 121.667 120.570 -0.292 0.000 2.439 187 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 187 I C 1.912 177.749 176.117 -0.468 0.000 1.139 187 I CA 1.299 62.257 61.300 -0.569 0.000 1.438 187 I CB -0.039 37.224 38.000 -1.229 0.000 1.085 187 I HN 0.071 nan 8.210 nan 0.000 0.427 188 D N 1.203 121.346 120.400 -0.429 0.000 2.097 188 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 188 D C 2.090 178.298 176.300 -0.155 0.000 0.989 188 D CA 1.714 55.514 54.000 -0.332 0.000 0.827 188 D CB -0.195 40.445 40.800 -0.267 0.000 0.966 188 D HN 0.444 nan 8.370 nan 0.000 0.456 189 I N 0.613 121.155 120.570 -0.045 0.000 2.226 189 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 189 I C 2.571 178.585 176.117 -0.172 0.000 1.100 189 I CA 1.124 62.415 61.300 -0.014 0.000 1.374 189 I CB -0.357 37.686 38.000 0.071 0.000 1.057 189 I HN 0.013 nan 8.210 nan 0.000 0.413 190 A N 0.274 122.939 122.820 -0.258 0.000 1.908 190 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 190 A C 2.245 179.597 177.584 -0.386 0.000 1.181 190 A CA 1.744 53.554 52.037 -0.378 0.000 0.627 190 A CB -0.637 18.143 19.000 -0.367 0.000 0.818 190 A HN 0.513 nan 8.150 nan 0.000 0.445 191 Q N -1.369 118.227 119.800 -0.340 0.000 2.230 191 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 191 Q C 1.926 177.763 176.000 -0.271 0.000 0.963 191 Q CA 1.045 56.656 55.803 -0.320 0.000 0.866 191 Q CB -0.158 28.380 28.738 -0.334 0.000 0.931 191 Q HN 0.533 nan 8.270 nan 0.000 0.452 192 M N -0.179 119.280 119.600 -0.235 0.000 2.349 192 M HA -0.030 4.450 4.480 -0.000 0.000 0.266 192 M C 1.949 177.986 176.300 -0.437 0.000 1.076 192 M CA 1.105 56.250 55.300 -0.257 0.000 1.126 192 M CB -0.341 32.248 32.600 -0.019 0.000 1.392 192 M HN 0.257 nan 8.290 nan 0.000 0.440 193 I N -0.179 120.188 120.570 -0.339 0.000 2.233 193 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 193 I C 2.575 178.515 176.117 -0.295 0.000 1.093 193 I CA 1.075 62.159 61.300 -0.360 0.000 1.380 193 I CB -0.350 37.269 38.000 -0.636 0.000 1.067 193 I HN 0.246 nan 8.210 nan 0.000 0.413 194 Q N 1.415 121.034 119.800 -0.301 0.000 2.119 194 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 194 Q C 2.111 178.026 176.000 -0.141 0.000 0.972 194 Q CA 1.653 57.330 55.803 -0.211 0.000 0.847 194 Q CB -0.532 28.059 28.738 -0.245 0.000 0.903 194 Q HN 0.516 nan 8.270 nan 0.000 0.433 195 L N 0.301 121.412 121.223 -0.187 0.000 2.042 195 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 195 L C 2.379 179.188 176.870 -0.101 0.000 1.076 195 L CA 2.234 57.007 54.840 -0.112 0.000 0.749 195 L CB -0.392 41.605 42.059 -0.103 0.000 0.893 195 L HN 0.445 nan 8.230 nan 0.000 0.432 196 E N -0.331 119.692 120.200 -0.294 0.000 2.077 196 E HA -0.273 4.076 4.350 -0.000 0.000 0.193 196 E C 2.277 178.912 176.600 0.058 0.000 0.989 196 E CA 1.252 57.574 56.400 -0.129 0.000 0.800 196 E CB -0.044 29.559 29.700 -0.161 0.000 0.746 196 E HN 0.486 nan 8.360 nan 0.000 0.452 197 R N -0.403 120.130 120.500 0.055 0.000 2.092 197 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 197 R C 2.496 178.888 176.300 0.153 0.000 1.119 197 R CA 1.034 57.236 56.100 0.171 0.000 0.970 197 R CB -0.347 30.089 30.300 0.226 0.000 0.864 197 R HN 0.253 nan 8.270 nan 0.000 0.440 198 G N 0.412 109.275 108.800 0.106 0.000 2.421 198 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 198 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 198 G C 1.170 176.137 174.900 0.112 0.000 1.143 198 G CA 0.069 45.234 45.100 0.108 0.000 0.784 198 G HN 0.232 nan 8.290 nan 0.000 0.541 199 F N 1.248 121.177 119.950 -0.036 0.000 2.146 199 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 199 F C 2.381 178.113 175.800 -0.114 0.000 1.096 199 F CA 0.934 58.909 58.000 -0.042 0.000 1.275 199 F CB -0.234 38.760 39.000 -0.011 0.000 1.008 199 F HN 0.028 nan 8.300 nan 0.000 0.480 200 L N -0.064 120.993 121.223 -0.277 0.000 2.083 200 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 200 L C 2.743 179.285 176.870 -0.546 0.000 1.083 200 L CA 1.122 55.572 54.840 -0.649 0.000 0.752 200 L CB -1.160 40.132 42.059 -1.278 0.000 0.899 200 L HN 0.239 nan 8.230 nan 0.000 0.433 201 A N -0.131 122.549 122.820 -0.234 0.000 2.019 201 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 201 A C 2.320 179.888 177.584 -0.026 0.000 1.164 201 A CA 1.528 53.621 52.037 0.093 0.000 0.644 201 A CB -0.255 18.871 19.000 0.210 0.000 0.805 201 A HN 0.345 nan 8.150 nan 0.000 0.449 202 K N -0.474 119.845 120.400 -0.135 0.000 2.137 202 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 202 K C 1.605 178.082 176.600 -0.204 0.000 1.052 202 K CA 1.425 57.624 56.287 -0.146 0.000 0.961 202 K CB -0.166 32.245 32.500 -0.148 0.000 0.741 202 K HN 0.775 nan 8.250 nan 0.000 0.452 203 I N -2.389 117.974 120.570 -0.344 0.000 3.956 203 I HA 0.141 4.310 4.170 -0.000 0.000 0.333 203 I C -0.257 175.760 176.117 -0.168 0.000 1.302 203 I CA -0.208 60.921 61.300 -0.285 0.000 1.122 203 I CB 0.839 38.585 38.000 -0.424 0.000 1.013 203 I HN -0.317 nan 8.210 nan 0.000 0.405 204 V N 2.953 122.788 119.914 -0.131 0.000 2.419 204 V HA 0.423 4.542 4.120 -0.000 0.000 0.287 204 V C -2.429 173.698 176.094 0.054 0.000 1.017 204 V CA -1.448 60.835 62.300 -0.028 0.000 0.844 204 V CB 1.208 33.015 31.823 -0.027 0.000 1.011 204 V HN 0.048 nan 8.190 nan 0.000 0.429 205 P HA 0.210 nan 4.420 nan 0.000 0.261 205 P C 1.086 178.436 177.300 0.083 0.000 1.183 205 P CA 1.574 64.705 63.100 0.051 0.000 0.761 205 P CB 0.584 32.303 31.700 0.031 0.000 0.785 206 G N 2.656 111.504 108.800 0.080 0.000 2.199 206 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 206 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 206 G C 0.059 175.011 174.900 0.087 0.000 0.982 206 G CA -0.502 44.638 45.100 0.067 0.000 0.632 206 G HN 0.535 nan 8.290 nan 0.000 0.529 207 F N 2.786 122.736 119.950 -0.000 0.000 2.471 207 F HA 0.499 5.026 4.527 -0.000 0.000 0.365 207 F C 0.331 176.130 175.800 -0.003 0.000 1.095 207 F CA -0.638 57.363 58.000 0.003 0.000 1.174 207 F CB 0.737 39.740 39.000 0.006 0.000 1.105 207 F HN 0.041 nan 8.300 nan 0.000 0.535 208 D N 5.515 125.756 120.400 -0.265 0.000 2.313 208 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 208 D C 0.768 177.006 176.300 -0.102 0.000 1.142 208 D CA -0.172 53.749 54.000 -0.131 0.000 0.847 208 D CB 1.055 41.760 40.800 -0.160 0.000 1.082 208 D HN 0.791 nan 8.370 nan 0.000 0.480 209 E N 1.613 121.863 120.200 0.083 0.000 2.481 209 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 209 E C 0.655 177.274 176.600 0.032 0.000 1.047 209 E CA -0.335 56.140 56.400 0.125 0.000 0.867 209 E CB 0.137 29.921 29.700 0.139 0.000 0.858 209 E HN 0.186 nan 8.360 nan 0.000 0.513 210 S N 1.042 116.736 115.700 -0.009 0.000 2.558 210 S HA -0.055 4.415 4.470 -0.000 0.000 0.291 210 S C 1.211 175.799 174.600 -0.019 0.000 1.306 210 S CA 0.476 58.665 58.200 -0.019 0.000 1.056 210 S CB 0.920 64.102 63.200 -0.031 0.000 0.836 210 S HN 0.422 nan 8.310 nan 0.000 0.504 211 T N 2.455 117.008 114.554 -0.001 0.000 3.129 211 T HA 0.233 4.583 4.350 -0.000 0.000 0.251 211 T C 1.869 176.595 174.700 0.044 0.000 1.117 211 T CA 0.495 62.621 62.100 0.043 0.000 1.034 211 T CB -0.404 68.516 68.868 0.088 0.000 0.968 211 T HN 0.748 nan 8.240 nan 0.000 0.526 212 A N 1.748 124.566 122.820 -0.002 0.000 1.884 212 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 212 A C 2.512 180.065 177.584 -0.051 0.000 1.197 212 A CA 2.107 54.128 52.037 -0.027 0.000 0.637 212 A CB -1.329 17.649 19.000 -0.037 0.000 0.827 212 A HN 0.418 nan 8.150 nan 0.000 0.450 213 V N 0.442 120.316 119.914 -0.066 0.000 2.237 213 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 213 V C -0.050 175.991 176.094 -0.087 0.000 1.046 213 V CA 2.554 64.798 62.300 -0.093 0.000 1.007 213 V CB -1.556 30.189 31.823 -0.131 0.000 0.638 213 V HN 0.411 nan 8.190 nan 0.000 0.445 214 P HA -0.166 nan 4.420 nan 0.000 0.217 214 P C 1.614 178.878 177.300 -0.060 0.000 1.150 214 P CA 1.442 64.546 63.100 0.005 0.000 0.832 214 P CB -0.005 31.760 31.700 0.108 0.000 0.787 215 K N -0.164 120.141 120.400 -0.158 0.000 2.097 215 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 215 K C 1.975 178.410 176.600 -0.275 0.000 1.050 215 K CA 1.236 57.188 56.287 -0.557 0.000 0.938 215 K CB -0.521 31.765 32.500 -0.357 0.000 0.718 215 K HN -0.045 nan 8.250 nan 0.000 0.442 216 A N 0.828 123.563 122.820 -0.142 0.000 1.969 216 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 216 A C 1.932 179.479 177.584 -0.061 0.000 1.169 216 A CA 1.664 53.645 52.037 -0.093 0.000 0.635 216 A CB -0.426 18.529 19.000 -0.075 0.000 0.810 216 A HN 0.433 nan 8.150 nan 0.000 0.445 217 E N -0.469 119.706 120.200 -0.041 0.000 2.047 217 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 217 E C 1.845 178.533 176.600 0.147 0.000 0.987 217 E CA 1.356 57.782 56.400 0.042 0.000 0.799 217 E CB -0.482 29.229 29.700 0.017 0.000 0.752 217 E HN 0.710 nan 8.360 nan 0.000 0.449 218 W N 1.188 122.413 121.300 -0.124 0.000 2.354 218 W HA -0.210 4.450 4.660 -0.000 0.000 0.315 218 W C 1.805 178.265 176.519 -0.098 0.000 1.206 218 W CA 2.756 60.022 57.345 -0.131 0.000 1.290 218 W CB -0.620 28.595 29.460 -0.408 0.000 1.152 218 W HN 0.288 nan 8.180 nan 0.000 0.489 219 T N -1.519 112.942 114.554 -0.154 0.000 2.985 219 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 219 T C 0.923 175.524 174.700 -0.164 0.000 1.076 219 T CA 1.506 63.477 62.100 -0.216 0.000 1.135 219 T CB -0.405 68.394 68.868 -0.114 0.000 0.890 219 T HN 0.126 nan 8.240 nan 0.000 0.480 220 N N 0.254 118.893 118.700 -0.102 0.000 2.145 220 N HA 0.333 5.073 4.740 -0.000 0.000 0.219 220 N C 0.803 176.291 175.510 -0.036 0.000 1.266 220 N CA 0.053 53.061 53.050 -0.071 0.000 0.902 220 N CB 0.754 39.208 38.487 -0.055 0.000 1.078 220 N HN 0.497 nan 8.380 nan 0.000 0.513 221 G N 0.086 108.886 108.800 -0.000 0.000 2.621 221 G HA2 0.100 4.060 3.960 -0.000 0.000 0.271 221 G HA3 0.100 4.060 3.960 -0.000 0.000 0.271 221 G C 0.534 175.457 174.900 0.038 0.000 1.236 221 G CA -0.113 45.017 45.100 0.050 0.000 0.958 221 G HN -0.024 nan 8.290 nan 0.000 0.512 222 E N -0.839 119.390 120.200 0.049 0.000 2.201 222 E HA -0.010 4.339 4.350 -0.000 0.000 0.193 222 E C 2.880 179.492 176.600 0.021 0.000 0.957 222 E CA 0.155 56.566 56.400 0.019 0.000 0.858 222 E CB -0.325 29.377 29.700 0.004 0.000 0.816 222 E HN 0.200 nan 8.360 nan 0.000 0.475 223 V N 0.728 120.648 119.914 0.009 0.000 2.324 223 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 223 V C 1.517 177.579 176.094 -0.055 0.000 1.060 223 V CA 1.775 64.003 62.300 -0.120 0.000 1.042 223 V CB -0.518 31.135 31.823 -0.283 0.000 0.650 223 V HN 0.290 nan 8.190 nan 0.000 0.450 224 Y N -1.034 119.412 120.300 0.244 0.000 2.555 224 Y HA 0.198 4.748 4.550 -0.000 0.000 0.259 224 Y C 1.995 177.852 175.900 -0.072 0.000 1.179 224 Y CA -0.033 58.215 58.100 0.245 0.000 1.230 224 Y CB 0.056 38.771 38.460 0.424 0.000 1.146 224 Y HN 0.125 nan 8.280 nan 0.000 0.526 225 K N 0.301 120.721 120.400 0.032 0.000 2.001 225 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 225 K C 1.972 178.501 176.600 -0.119 0.000 1.050 225 K CA 2.041 58.272 56.287 -0.094 0.000 0.934 225 K CB -0.149 32.316 32.500 -0.058 0.000 0.718 225 K HN 0.132 nan 8.250 nan 0.000 0.443 226 S N 0.185 115.853 115.700 -0.053 0.000 2.423 226 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 226 S C 1.838 176.381 174.600 -0.095 0.000 1.014 226 S CA 0.875 59.038 58.200 -0.061 0.000 0.965 226 S CB -0.107 63.080 63.200 -0.022 0.000 0.785 226 S HN 0.512 nan 8.310 nan 0.000 0.495 227 A N 2.008 124.769 122.820 -0.098 0.000 1.877 227 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 227 A C 2.061 179.592 177.584 -0.089 0.000 1.186 227 A CA 1.595 53.551 52.037 -0.135 0.000 0.620 227 A CB -0.538 18.493 19.000 0.052 0.000 0.822 227 A HN 0.454 nan 8.150 nan 0.000 0.443 228 R N -0.285 119.988 120.500 -0.378 0.000 2.096 228 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 228 R C 1.917 178.085 176.300 -0.220 0.000 1.127 228 R CA 1.350 57.100 56.100 -0.583 0.000 0.968 228 R CB -0.392 29.178 30.300 -1.217 0.000 0.861 228 R HN 0.523 nan 8.270 nan 0.000 0.440 229 L N 0.212 121.323 121.223 -0.187 0.000 2.083 229 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 229 L C 2.698 179.535 176.870 -0.056 0.000 1.083 229 L CA 1.278 56.055 54.840 -0.105 0.000 0.752 229 L CB -0.565 41.442 42.059 -0.086 0.000 0.899 229 L HN 0.332 nan 8.230 nan 0.000 0.433 230 A N -0.283 122.483 122.820 -0.090 0.000 1.873 230 A HA -0.124 4.195 4.320 -0.000 0.000 0.215 230 A C 2.330 179.766 177.584 -0.246 0.000 1.186 230 A CA 1.552 53.519 52.037 -0.116 0.000 0.616 230 A CB -0.764 18.068 19.000 -0.280 0.000 0.823 230 A HN 0.168 nan 8.150 nan 0.000 0.442 231 V N 0.285 120.048 119.914 -0.252 0.000 2.343 231 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 231 V C 2.402 178.524 176.094 0.047 0.000 1.051 231 V CA 2.342 64.570 62.300 -0.121 0.000 1.036 231 V CB -0.912 31.023 31.823 0.188 0.000 0.654 231 V HN 0.639 nan 8.190 nan 0.000 0.451 232 E N 0.196 120.434 120.200 0.063 0.000 2.110 232 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 232 E C 2.307 178.892 176.600 -0.024 0.000 0.988 232 E CA 1.268 57.678 56.400 0.018 0.000 0.804 232 E CB -0.456 29.221 29.700 -0.039 0.000 0.745 232 E HN 0.663 nan 8.360 nan 0.000 0.458 233 G N 1.118 109.936 108.800 0.030 0.000 2.394 233 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 233 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 233 G C 1.579 176.521 174.900 0.070 0.000 1.176 233 G CA 0.299 45.489 45.100 0.150 0.000 0.786 233 G HN 0.070 nan 8.290 nan 0.000 0.533 234 L N -0.916 120.158 121.223 -0.248 0.000 2.042 234 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 234 L C 2.644 179.377 176.870 -0.227 0.000 1.076 234 L CA 1.344 55.835 54.840 -0.581 0.000 0.749 234 L CB -0.327 41.271 42.059 -0.767 0.000 0.893 234 L HN 0.459 nan 8.230 nan 0.000 0.432 235 W N 0.648 121.767 121.300 -0.303 0.000 2.413 235 W HA -0.124 4.536 4.660 -0.000 0.000 0.315 235 W C 2.276 178.651 176.519 -0.239 0.000 1.186 235 W CA 1.166 58.355 57.345 -0.260 0.000 1.326 235 W CB -0.318 29.019 29.460 -0.205 0.000 1.153 235 W HN 0.081 nan 8.180 nan 0.000 0.489 236 Q N -0.099 119.572 119.800 -0.214 0.000 2.352 236 Q HA 0.058 4.398 4.340 -0.000 0.000 0.212 236 Q C 1.415 177.293 176.000 -0.203 0.000 0.888 236 Q CA 0.678 56.260 55.803 -0.368 0.000 0.934 236 Q CB 0.402 28.794 28.738 -0.576 0.000 1.093 236 Q HN 0.531 nan 8.270 nan 0.000 0.523 237 E N 0.133 120.307 120.200 -0.043 0.000 2.476 237 E HA 0.110 4.459 4.350 -0.000 0.000 0.199 237 E C -0.234 176.496 176.600 0.216 0.000 1.021 237 E CA -0.028 56.446 56.400 0.123 0.000 0.907 237 E CB 1.207 30.994 29.700 0.145 0.000 0.974 237 E HN -0.083 nan 8.360 nan 0.000 0.489 238 V N 1.614 121.575 119.914 0.079 0.000 2.350 238 V HA 0.145 4.265 4.120 -0.000 0.000 0.276 238 V C -0.199 175.905 176.094 0.017 0.000 1.028 238 V CA -0.174 62.180 62.300 0.091 0.000 0.860 238 V CB 0.732 32.520 31.823 -0.058 0.000 0.990 238 V HN 0.145 nan 8.190 nan 0.000 0.453 239 F N 1.129 121.078 119.950 -0.000 0.000 2.678 239 F HA 0.293 4.820 4.527 -0.000 0.000 0.305 239 F C 0.971 176.796 175.800 0.042 0.000 1.090 239 F CA -0.349 57.663 58.000 0.021 0.000 1.272 239 F CB 0.500 39.514 39.000 0.023 0.000 1.060 239 F HN 0.440 nan 8.300 nan 0.000 0.576 240 D N 0.660 121.143 120.400 0.139 0.000 2.373 240 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 240 D C 1.258 177.542 176.300 -0.027 0.000 1.091 240 D CA -0.563 53.469 54.000 0.054 0.000 0.840 240 D CB 0.567 41.354 40.800 -0.022 0.000 1.060 240 D HN 0.292 nan 8.370 nan 0.000 0.502 241 W N 4.379 125.667 121.300 -0.019 0.000 2.341 241 W HA -0.162 4.498 4.660 -0.000 0.000 0.283 241 W C 0.530 177.051 176.519 0.004 0.000 1.215 241 W CA 0.190 57.510 57.345 -0.042 0.000 1.211 241 W CB -0.815 28.620 29.460 -0.041 0.000 1.131 241 W HN 0.290 nan 8.180 nan 0.000 0.552 242 N N 1.159 119.561 118.700 -0.496 0.000 2.290 242 N HA -0.154 4.586 4.740 -0.000 0.000 0.179 242 N C 1.775 177.105 175.510 -0.300 0.000 1.016 242 N CA 1.506 54.414 53.050 -0.236 0.000 0.871 242 N CB -0.524 37.862 38.487 -0.168 0.000 0.987 242 N HN 0.407 nan 8.380 nan 0.000 0.431 243 E N 0.754 120.466 120.200 -0.813 0.000 2.110 243 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 243 E C 1.832 178.040 176.600 -0.652 0.000 0.988 243 E CA 0.889 56.410 56.400 -1.464 0.000 0.804 243 E CB 0.062 28.827 29.700 -1.558 0.000 0.745 243 E HN 0.109 nan 8.360 nan 0.000 0.458 244 S N -0.152 115.298 115.700 -0.417 0.000 2.343 244 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 244 S C 2.095 176.509 174.600 -0.310 0.000 1.033 244 S CA 1.471 59.455 58.200 -0.359 0.000 1.014 244 S CB -0.369 62.681 63.200 -0.250 0.000 0.915 244 S HN 0.428 nan 8.310 nan 0.000 0.435 245 A N 0.534 123.291 122.820 -0.104 0.000 1.902 245 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 245 A C 2.056 179.655 177.584 0.025 0.000 1.181 245 A CA 1.740 53.843 52.037 0.110 0.000 0.623 245 A CB -1.137 18.194 19.000 0.552 0.000 0.818 245 A HN 0.700 nan 8.150 nan 0.000 0.443 246 F N 1.292 121.042 119.950 -0.334 0.000 2.075 246 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 246 F C 2.546 178.196 175.800 -0.250 0.000 1.113 246 F CA 2.063 59.754 58.000 -0.515 0.000 1.218 246 F CB -0.359 38.293 39.000 -0.579 0.000 0.984 246 F HN 0.191 nan 8.300 nan 0.000 0.472 247 S N -0.147 115.424 115.700 -0.215 0.000 2.383 247 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 247 S C 2.164 176.519 174.600 -0.409 0.000 1.026 247 S CA 1.158 59.157 58.200 -0.336 0.000 0.981 247 S CB -0.530 62.299 63.200 -0.618 0.000 0.818 247 S HN 0.258 nan 8.310 nan 0.000 0.472 248 V N 1.799 121.445 119.914 -0.447 0.000 2.244 248 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 248 V C 2.199 178.087 176.094 -0.343 0.000 1.042 248 V CA 1.652 63.704 62.300 -0.413 0.000 1.006 248 V CB -0.593 30.877 31.823 -0.589 0.000 0.641 248 V HN 0.556 nan 8.190 nan 0.000 0.446 249 H N -0.454 118.504 119.070 -0.187 0.000 2.482 249 H HA 0.239 4.795 4.556 -0.000 0.000 0.286 249 H C 1.960 177.089 175.328 -0.331 0.000 1.017 249 H CA 1.323 57.247 56.048 -0.206 0.000 1.322 249 H CB 0.067 29.654 29.762 -0.292 0.000 1.426 249 H HN 0.465 nan 8.280 nan 0.000 0.546 250 A N 0.448 123.025 122.820 -0.405 0.000 2.387 250 A HA 0.357 4.677 4.320 -0.000 0.000 0.234 250 A C 1.480 178.827 177.584 -0.394 0.000 1.253 250 A CA 0.087 51.775 52.037 -0.582 0.000 0.894 250 A CB 0.391 18.956 19.000 -0.725 0.000 0.963 250 A HN 0.141 nan 8.150 nan 0.000 0.508 251 V N -2.703 117.028 119.914 -0.304 0.000 4.454 251 V HA 0.029 4.149 4.120 -0.000 0.000 0.159 251 V C 1.656 177.633 176.094 -0.195 0.000 1.262 251 V CA 0.609 62.799 62.300 -0.183 0.000 1.223 251 V CB -1.169 30.624 31.823 -0.051 0.000 1.452 251 V HN 0.440 nan 8.190 nan 0.000 0.595 252 Y N 1.609 121.794 120.300 -0.193 0.000 2.089 252 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 252 Y C 2.346 178.255 175.900 0.014 0.000 1.139 252 Y CA 2.690 60.733 58.100 -0.094 0.000 1.123 252 Y CB -0.053 38.338 38.460 -0.115 0.000 0.980 252 Y HN 0.448 nan 8.280 nan 0.000 0.493 253 D N -0.269 120.128 120.400 -0.005 0.000 2.224 253 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 253 D C 2.006 178.361 176.300 0.091 0.000 0.965 253 D CA 1.083 55.116 54.000 0.056 0.000 0.852 253 D CB -0.225 40.725 40.800 0.251 0.000 0.947 253 D HN 0.444 nan 8.370 nan 0.000 0.494 254 A N -0.556 122.299 122.820 0.057 0.000 2.014 254 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 254 A C 2.082 179.634 177.584 -0.053 0.000 1.163 254 A CA 0.715 52.814 52.037 0.102 0.000 0.652 254 A CB -0.200 18.694 19.000 -0.176 0.000 0.808 254 A HN 0.307 nan 8.150 nan 0.000 0.449 255 L N -3.266 117.833 121.223 -0.205 0.000 2.416 255 L HA 0.182 4.522 4.340 -0.000 0.000 0.188 255 L C 2.271 179.072 176.870 -0.115 0.000 1.145 255 L CA 0.653 55.364 54.840 -0.215 0.000 0.826 255 L CB -0.671 41.142 42.059 -0.412 0.000 1.064 255 L HN 0.370 nan 8.230 nan 0.000 0.490 256 F N 1.206 120.949 119.950 -0.346 0.000 2.113 256 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 256 F C 2.161 177.847 175.800 -0.189 0.000 1.103 256 F CA 1.676 59.486 58.000 -0.316 0.000 1.248 256 F CB -0.668 37.968 39.000 -0.608 0.000 0.999 256 F HN 0.008 nan 8.300 nan 0.000 0.475 257 G N -0.216 108.481 108.800 -0.173 0.000 2.459 257 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 257 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 257 G C 1.508 176.296 174.900 -0.186 0.000 1.183 257 G CA 0.768 45.840 45.100 -0.046 0.000 0.776 257 G HN 0.337 nan 8.290 nan 0.000 0.552 258 Q N -0.471 119.178 119.800 -0.252 0.000 2.124 258 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 258 Q C 2.229 178.115 176.000 -0.190 0.000 0.977 258 Q CA 0.926 56.550 55.803 -0.299 0.000 0.850 258 Q CB -0.471 28.088 28.738 -0.299 0.000 0.901 258 Q HN 0.567 nan 8.270 nan 0.000 0.429 259 F N 0.694 120.481 119.950 -0.272 0.000 2.084 259 F HA -0.196 4.330 4.527 -0.000 0.000 0.296 259 F C 2.206 177.846 175.800 -0.266 0.000 1.111 259 F CA 1.019 58.887 58.000 -0.219 0.000 1.224 259 F CB -0.275 38.593 39.000 -0.220 0.000 0.991 259 F HN -0.193 nan 8.300 nan 0.000 0.471 260 V N 1.128 120.740 119.914 -0.503 0.000 2.233 260 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 260 V C 2.531 178.508 176.094 -0.195 0.000 1.050 260 V CA 2.410 64.341 62.300 -0.615 0.000 1.010 260 V CB -0.726 30.452 31.823 -1.075 0.000 0.637 260 V HN 0.275 nan 8.190 nan 0.000 0.444 261 R N -0.522 119.834 120.500 -0.240 0.000 2.070 261 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 261 R C 2.576 178.836 176.300 -0.066 0.000 1.138 261 R CA 1.858 57.928 56.100 -0.049 0.000 0.936 261 R CB -0.367 29.937 30.300 0.007 0.000 0.839 261 R HN 0.380 nan 8.270 nan 0.000 0.429 262 R N 0.428 120.841 120.500 -0.145 0.000 2.080 262 R HA -0.041 4.299 4.340 -0.000 0.000 0.222 262 R C 1.550 177.738 176.300 -0.187 0.000 1.107 262 R CA 0.923 56.936 56.100 -0.144 0.000 0.980 262 R CB 0.320 30.537 30.300 -0.138 0.000 0.879 262 R HN 0.104 nan 8.270 nan 0.000 0.439 263 E N -0.716 119.292 120.200 -0.319 0.000 2.442 263 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 263 E C 0.917 177.283 176.600 -0.390 0.000 1.030 263 E CA 0.480 56.629 56.400 -0.419 0.000 0.869 263 E CB 0.221 29.509 29.700 -0.687 0.000 0.857 263 E HN 0.278 nan 8.360 nan 0.000 0.505 264 F N -0.693 118.986 119.950 -0.452 0.000 2.515 264 F HA 0.123 4.650 4.527 -0.000 0.000 0.267 264 F C 1.739 177.372 175.800 -0.278 0.000 0.923 264 F CA 0.157 57.955 58.000 -0.337 0.000 1.107 264 F CB -0.396 38.401 39.000 -0.338 0.000 1.175 264 F HN -0.200 nan 8.300 nan 0.000 0.742 265 F N 1.277 121.358 119.950 0.219 0.000 2.102 265 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 265 F C 2.692 178.432 175.800 -0.100 0.000 1.105 265 F CA 1.977 60.041 58.000 0.107 0.000 1.239 265 F CB -0.808 38.138 39.000 -0.089 0.000 0.991 265 F HN 0.149 nan 8.300 nan 0.000 0.474 266 Q N 0.486 120.287 119.800 0.002 0.000 2.123 266 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 266 Q C 2.373 178.303 176.000 -0.116 0.000 0.966 266 Q CA 1.249 57.010 55.803 -0.070 0.000 0.845 266 Q CB -0.086 28.601 28.738 -0.085 0.000 0.907 266 Q HN 0.307 nan 8.270 nan 0.000 0.439 267 R N -0.335 120.069 120.500 -0.159 0.000 2.115 267 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 267 R C 1.827 177.983 176.300 -0.240 0.000 1.100 267 R CA 1.075 57.065 56.100 -0.183 0.000 0.980 267 R CB 0.088 30.277 30.300 -0.184 0.000 0.875 267 R HN 0.334 nan 8.270 nan 0.000 0.445 268 L N -0.728 120.290 121.223 -0.343 0.000 2.357 268 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 268 L C 2.519 179.054 176.870 -0.558 0.000 1.075 268 L CA 0.478 55.048 54.840 -0.450 0.000 0.830 268 L CB -0.313 41.352 42.059 -0.657 0.000 0.996 268 L HN 0.176 nan 8.230 nan 0.000 0.467 269 A N 1.439 123.964 122.820 -0.492 0.000 1.903 269 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 269 A C -0.136 177.247 177.584 -0.335 0.000 1.191 269 A CA 2.012 53.760 52.037 -0.481 0.000 0.638 269 A CB -1.828 17.197 19.000 0.043 0.000 0.823 269 A HN 0.250 nan 8.150 nan 0.000 0.451 270 P HA -0.142 nan 4.420 nan 0.000 0.218 270 P C 1.101 178.271 177.300 -0.217 0.000 1.148 270 P CA 1.155 64.163 63.100 -0.153 0.000 0.822 270 P CB -0.119 31.505 31.700 -0.127 0.000 0.784 271 R N -2.048 118.254 120.500 -0.330 0.000 2.339 271 R HA 0.074 4.413 4.340 -0.000 0.000 0.199 271 R C 0.417 176.255 176.300 -0.770 0.000 1.018 271 R CA 0.680 56.472 56.100 -0.514 0.000 1.036 271 R CB -0.364 29.564 30.300 -0.620 0.000 0.899 271 R HN 0.289 nan 8.270 nan 0.000 0.473 272 F N -0.848 118.842 119.950 -0.434 0.000 2.775 272 F HA 0.308 4.835 4.527 -0.000 0.000 0.313 272 F C 1.080 176.789 175.800 -0.152 0.000 1.121 272 F CA -0.211 57.591 58.000 -0.330 0.000 1.206 272 F CB 1.282 39.945 39.000 -0.562 0.000 1.052 272 F HN 0.051 nan 8.300 nan 0.000 0.524 273 G N 1.362 110.159 108.800 -0.005 0.000 2.198 273 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.257 273 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.257 273 G C -0.485 174.499 174.900 0.140 0.000 1.042 273 G CA 0.301 45.437 45.100 0.060 0.000 0.791 273 G HN 0.353 nan 8.290 nan 0.000 0.502 274 D N -0.180 120.290 120.400 0.117 0.000 2.460 274 D HA 0.387 5.027 4.640 -0.000 0.000 0.232 274 D C 0.960 177.374 176.300 0.190 0.000 1.079 274 D CA -0.833 53.300 54.000 0.223 0.000 0.864 274 D CB 0.148 41.135 40.800 0.312 0.000 1.048 274 D HN 0.040 nan 8.370 nan 0.000 0.523 275 N N 3.197 122.055 118.700 0.263 0.000 2.205 275 N HA -0.010 4.730 4.740 -0.000 0.000 0.201 275 N C 1.329 177.009 175.510 0.284 0.000 1.128 275 N CA -0.119 53.087 53.050 0.259 0.000 0.867 275 N CB 0.744 39.425 38.487 0.323 0.000 0.996 275 N HN 0.374 nan 8.380 nan 0.000 0.503 276 L N 1.229 122.603 121.223 0.251 0.000 2.034 276 L HA 0.019 4.359 4.340 -0.000 0.000 0.203 276 L C 1.996 179.031 176.870 0.274 0.000 1.074 276 L CA 1.874 56.809 54.840 0.158 0.000 0.748 276 L CB -1.132 40.970 42.059 0.072 0.000 0.905 276 L HN -0.034 nan 8.230 nan 0.000 0.439 277 T N 0.560 115.269 114.554 0.257 0.000 2.720 277 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 277 T C -0.602 174.151 174.700 0.087 0.000 1.037 277 T CA 1.887 64.092 62.100 0.174 0.000 1.144 277 T CB -1.211 67.638 68.868 -0.032 0.000 0.864 277 T HN 0.299 nan 8.240 nan 0.000 0.444 278 P HA -0.026 nan 4.420 nan 0.000 0.220 278 P C 1.177 178.427 177.300 -0.084 0.000 1.148 278 P CA 0.574 63.659 63.100 -0.025 0.000 0.803 278 P CB -0.163 31.532 31.700 -0.008 0.000 0.782 279 F N -0.568 119.226 119.950 -0.260 0.000 2.102 279 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 279 F C 1.819 177.301 175.800 -0.529 0.000 1.105 279 F CA 1.670 59.325 58.000 -0.576 0.000 1.239 279 F CB -0.765 37.576 39.000 -1.099 0.000 0.991 279 F HN -0.192 nan 8.300 nan 0.000 0.474 280 F N 0.161 120.094 119.950 -0.029 0.000 2.206 280 F HA -0.068 4.458 4.527 -0.000 0.000 0.298 280 F C 2.323 178.065 175.800 -0.097 0.000 1.090 280 F CA 1.031 59.002 58.000 -0.048 0.000 1.323 280 F CB -0.646 38.468 39.000 0.190 0.000 1.028 280 F HN -0.100 nan 8.300 nan 0.000 0.492 281 I N 0.394 121.023 120.570 0.097 0.000 2.361 281 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 281 I C 2.188 178.246 176.117 -0.098 0.000 1.133 281 I CA 1.344 62.663 61.300 0.032 0.000 1.413 281 I CB -0.488 37.466 38.000 -0.076 0.000 1.073 281 I HN 0.202 nan 8.210 nan 0.000 0.424 282 N N 0.973 119.543 118.700 -0.217 0.000 2.166 282 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 282 N C 1.849 177.145 175.510 -0.356 0.000 1.019 282 N CA 1.523 54.402 53.050 -0.284 0.000 0.856 282 N CB 0.005 38.264 38.487 -0.381 0.000 0.993 282 N HN 0.370 nan 8.380 nan 0.000 0.426 283 Q N -0.559 118.958 119.800 -0.472 0.000 2.083 283 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 283 Q C 2.140 177.636 176.000 -0.840 0.000 0.969 283 Q CA 1.402 56.784 55.803 -0.701 0.000 0.838 283 Q CB -0.225 28.115 28.738 -0.663 0.000 0.900 283 Q HN 0.504 nan 8.270 nan 0.000 0.436 284 A N 1.059 123.641 122.820 -0.398 0.000 1.908 284 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 284 A C 2.076 179.670 177.584 0.016 0.000 1.181 284 A CA 1.283 53.246 52.037 -0.124 0.000 0.627 284 A CB -0.335 18.737 19.000 0.120 0.000 0.818 284 A HN 0.227 nan 8.150 nan 0.000 0.445 285 Q N -0.599 119.187 119.800 -0.023 0.000 2.119 285 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 285 Q C 2.188 178.259 176.000 0.119 0.000 0.972 285 Q CA 1.894 57.735 55.803 0.064 0.000 0.847 285 Q CB -1.089 27.642 28.738 -0.011 0.000 0.903 285 Q HN 0.664 nan 8.270 nan 0.000 0.433 286 T N 0.701 115.247 114.554 -0.014 0.000 2.708 286 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 286 T C 1.768 176.606 174.700 0.230 0.000 1.037 286 T CA 1.096 63.224 62.100 0.047 0.000 1.146 286 T CB -0.406 68.428 68.868 -0.058 0.000 0.865 286 T HN 0.396 nan 8.240 nan 0.000 0.435 287 Y N -0.205 120.153 120.300 0.097 0.000 2.181 287 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 287 Y C 2.308 178.295 175.900 0.144 0.000 1.146 287 Y CA 0.563 58.733 58.100 0.118 0.000 1.164 287 Y CB -0.372 38.163 38.460 0.125 0.000 0.982 287 Y HN 0.159 nan 8.280 nan 0.000 0.515 288 F N 1.521 121.605 119.950 0.224 0.000 2.102 288 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 288 F C 2.355 178.229 175.800 0.123 0.000 1.105 288 F CA 1.516 59.613 58.000 0.161 0.000 1.239 288 F CB -0.291 38.797 39.000 0.146 0.000 0.991 288 F HN -0.029 nan 8.300 nan 0.000 0.474 289 Q N 0.385 120.333 119.800 0.247 0.000 2.224 289 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 289 Q C 2.491 178.509 176.000 0.030 0.000 0.970 289 Q CA 1.522 57.401 55.803 0.127 0.000 0.865 289 Q CB -0.393 28.453 28.738 0.179 0.000 0.922 289 Q HN 0.546 nan 8.270 nan 0.000 0.445 290 I N 0.338 120.952 120.570 0.072 0.000 2.233 290 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 290 I C 2.261 178.396 176.117 0.031 0.000 1.093 290 I CA 0.951 62.299 61.300 0.080 0.000 1.380 290 I CB -0.337 37.748 38.000 0.142 0.000 1.067 290 I HN 0.054 nan 8.210 nan 0.000 0.413 291 A N 0.640 123.411 122.820 -0.083 0.000 1.933 291 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 291 A C 2.355 179.637 177.584 -0.504 0.000 1.175 291 A CA 1.832 53.636 52.037 -0.388 0.000 0.628 291 A CB -0.540 18.072 19.000 -0.647 0.000 0.814 291 A HN 0.341 nan 8.150 nan 0.000 0.444 292 K N -0.334 119.815 120.400 -0.420 0.000 2.074 292 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 292 K C 2.220 178.743 176.600 -0.129 0.000 1.048 292 K CA 1.924 58.031 56.287 -0.300 0.000 0.926 292 K CB -0.243 32.114 32.500 -0.238 0.000 0.713 292 K HN 0.660 nan 8.250 nan 0.000 0.444 293 Q N -0.768 119.007 119.800 -0.042 0.000 2.096 293 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 293 Q C 2.181 178.263 176.000 0.137 0.000 0.982 293 Q CA 1.561 57.397 55.803 0.056 0.000 0.850 293 Q CB -0.232 28.555 28.738 0.081 0.000 0.901 293 Q HN 0.549 nan 8.270 nan 0.000 0.422 294 G N 0.123 109.046 108.800 0.206 0.000 2.402 294 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 294 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 294 G C 1.524 176.660 174.900 0.392 0.000 1.162 294 G CA 0.693 46.092 45.100 0.498 0.000 0.777 294 G HN 0.195 nan 8.290 nan 0.000 0.539 295 V N 0.647 120.534 119.914 -0.045 0.000 2.343 295 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 295 V C 2.908 178.998 176.094 -0.008 0.000 1.051 295 V CA 2.255 64.478 62.300 -0.128 0.000 1.036 295 V CB -0.618 30.986 31.823 -0.365 0.000 0.654 295 V HN 0.428 nan 8.190 nan 0.000 0.451 296 Q N -0.465 119.317 119.800 -0.030 0.000 2.079 296 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 296 Q C 2.087 178.127 176.000 0.067 0.000 0.974 296 Q CA 2.002 57.790 55.803 -0.024 0.000 0.840 296 Q CB -0.240 28.578 28.738 0.133 0.000 0.898 296 Q HN 0.769 nan 8.270 nan 0.000 0.430 297 D N 0.159 120.650 120.400 0.152 0.000 2.097 297 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 297 D C 1.781 178.181 176.300 0.166 0.000 0.989 297 D CA 0.706 54.834 54.000 0.213 0.000 0.827 297 D CB 0.057 41.047 40.800 0.316 0.000 0.966 297 D HN 0.092 nan 8.370 nan 0.000 0.456 298 L N -0.463 120.784 121.223 0.039 0.000 1.988 298 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 298 L C 1.794 178.449 176.870 -0.358 0.000 1.071 298 L CA 1.738 56.405 54.840 -0.287 0.000 0.744 298 L CB -1.029 40.603 42.059 -0.712 0.000 0.893 298 L HN 0.225 nan 8.230 nan 0.000 0.433 299 Y N -2.269 118.006 120.300 -0.042 0.000 2.337 299 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 299 Y C 1.926 177.846 175.900 0.033 0.000 1.123 299 Y CA 1.598 59.660 58.100 -0.064 0.000 1.201 299 Y CB -0.233 38.179 38.460 -0.080 0.000 1.011 299 Y HN 0.223 nan 8.280 nan 0.000 0.545 300 Y N -1.738 118.714 120.300 0.253 0.000 2.351 300 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 300 Y C 2.371 178.334 175.900 0.105 0.000 1.153 300 Y CA 0.232 58.435 58.100 0.170 0.000 1.193 300 Y CB -0.398 38.153 38.460 0.152 0.000 1.187 300 Y HN -0.020 nan 8.280 nan 0.000 0.524 301 N N 0.052 118.898 118.700 0.243 0.000 2.084 301 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 301 N C 1.487 177.055 175.510 0.096 0.000 1.030 301 N CA 1.583 54.723 53.050 0.149 0.000 0.849 301 N CB -0.083 38.482 38.487 0.131 0.000 1.012 301 N HN 0.280 nan 8.380 nan 0.000 0.423 302 C N -0.067 119.279 119.300 0.076 0.000 2.564 302 C HA 0.186 4.646 4.460 -0.000 0.000 0.281 302 C C 2.640 177.627 174.990 -0.004 0.000 1.314 302 C CA -0.053 58.980 59.018 0.025 0.000 1.706 302 C CB -0.927 26.822 27.740 0.016 0.000 2.109 302 C HN 0.427 nan 8.230 nan 0.000 0.502 303 L N 0.665 121.889 121.223 0.001 0.000 2.189 303 L HA 0.177 4.517 4.340 -0.000 0.000 0.199 303 L C 2.796 179.712 176.870 0.075 0.000 1.074 303 L CA 1.518 56.358 54.840 -0.001 0.000 0.783 303 L CB -1.295 40.758 42.059 -0.010 0.000 0.955 303 L HN 0.428 nan 8.230 nan 0.000 0.460 304 G N -0.446 108.443 108.800 0.148 0.000 2.470 304 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 304 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 304 G C 0.686 175.656 174.900 0.118 0.000 1.121 304 G CA 0.762 45.960 45.100 0.163 0.000 0.766 304 G HN 0.294 nan 8.290 nan 0.000 0.553 305 D N 0.082 120.546 120.400 0.107 0.000 2.462 305 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 305 D C 0.093 176.424 176.300 0.053 0.000 1.173 305 D CA -0.391 53.653 54.000 0.074 0.000 0.831 305 D CB 0.239 41.084 40.800 0.076 0.000 1.001 305 D HN 0.229 nan 8.370 nan 0.000 0.499 306 D N 2.187 122.623 120.400 0.060 0.000 2.493 306 D HA -0.046 4.594 4.640 -0.000 0.000 0.240 306 D C -1.146 175.173 176.300 0.031 0.000 1.142 306 D CA -1.029 53.003 54.000 0.054 0.000 0.872 306 D CB 1.923 42.787 40.800 0.106 0.000 1.173 306 D HN -0.009 nan 8.370 nan 0.000 0.467 307 P HA -0.137 nan 4.420 nan 0.000 0.221 307 P C 0.829 178.074 177.300 -0.092 0.000 1.145 307 P CA 1.164 64.246 63.100 -0.030 0.000 0.795 307 P CB 0.423 32.108 31.700 -0.025 0.000 0.775 308 E N -1.780 118.330 120.200 -0.150 0.000 2.364 308 E HA 0.104 4.453 4.350 -0.000 0.000 0.203 308 E C 0.652 176.868 176.600 -0.641 0.000 0.888 308 E CA 0.066 56.206 56.400 -0.434 0.000 0.989 308 E CB 0.287 29.622 29.700 -0.608 0.000 0.985 308 E HN 0.125 nan 8.360 nan 0.000 0.499 309 F N -0.034 119.915 119.950 -0.003 0.000 2.735 309 F HA 0.281 4.808 4.527 -0.000 0.000 0.304 309 F C 1.738 177.581 175.800 0.071 0.000 1.119 309 F CA -0.267 57.761 58.000 0.047 0.000 1.280 309 F CB 0.703 39.733 39.000 0.051 0.000 0.994 309 F HN -0.058 nan 8.300 nan 0.000 0.520 310 S N 0.965 116.743 115.700 0.130 0.000 2.359 310 S HA -0.237 4.232 4.470 -0.000 0.000 0.223 310 S C 1.794 176.445 174.600 0.085 0.000 1.039 310 S CA 2.522 60.778 58.200 0.093 0.000 1.042 310 S CB -0.190 63.039 63.200 0.048 0.000 0.915 310 S HN 0.383 nan 8.310 nan 0.000 0.439 311 D N -0.519 119.927 120.400 0.077 0.000 2.104 311 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 311 D C 1.643 177.993 176.300 0.084 0.000 0.994 311 D CA 1.580 55.618 54.000 0.064 0.000 0.830 311 D CB -0.511 40.322 40.800 0.055 0.000 0.959 311 D HN 0.620 nan 8.370 nan 0.000 0.452 312 Y N 1.638 121.962 120.300 0.040 0.000 2.114 312 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 312 Y C 1.806 177.688 175.900 -0.030 0.000 1.143 312 Y CA 1.532 59.655 58.100 0.038 0.000 1.135 312 Y CB -0.359 38.185 38.460 0.141 0.000 0.980 312 Y HN -0.102 nan 8.280 nan 0.000 0.499 313 N N 0.443 119.092 118.700 -0.086 0.000 2.166 313 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 313 N C 1.872 177.210 175.510 -0.288 0.000 1.019 313 N CA 1.517 54.412 53.050 -0.258 0.000 0.856 313 N CB -0.350 38.115 38.487 -0.037 0.000 0.993 313 N HN 0.477 nan 8.380 nan 0.000 0.426 314 R N -0.011 120.405 120.500 -0.140 0.000 2.092 314 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 314 R C 1.991 178.193 176.300 -0.162 0.000 1.119 314 R CA 1.253 57.293 56.100 -0.099 0.000 0.970 314 R CB -0.478 29.813 30.300 -0.016 0.000 0.864 314 R HN 0.177 nan 8.270 nan 0.000 0.440 315 T N 0.913 115.349 114.554 -0.197 0.000 2.708 315 T HA -0.104 4.245 4.350 -0.000 0.000 0.266 315 T C 2.006 176.504 174.700 -0.338 0.000 1.037 315 T CA 1.372 63.353 62.100 -0.199 0.000 1.146 315 T CB -0.136 68.630 68.868 -0.171 0.000 0.865 315 T HN -0.005 nan 8.240 nan 0.000 0.435 316 V N 1.451 121.009 119.914 -0.593 0.000 2.358 316 V HA -0.145 3.974 4.120 -0.000 0.000 0.246 316 V C 2.460 177.935 176.094 -1.031 0.000 1.047 316 V CA 1.615 63.392 62.300 -0.871 0.000 1.035 316 V CB -0.568 30.568 31.823 -1.145 0.000 0.658 316 V HN 0.497 nan 8.190 nan 0.000 0.452 317 M N -0.992 118.106 119.600 -0.837 0.000 2.296 317 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 317 M C 2.409 178.602 176.300 -0.180 0.000 1.064 317 M CA 1.557 56.408 55.300 -0.749 0.000 1.109 317 M CB -0.394 31.767 32.600 -0.732 0.000 1.396 317 M HN 0.196 nan 8.290 nan 0.000 0.430 318 R N 0.180 120.646 120.500 -0.058 0.000 2.092 318 R HA -0.107 4.232 4.340 -0.000 0.000 0.231 318 R C 2.167 178.600 176.300 0.221 0.000 1.119 318 R CA 1.125 57.357 56.100 0.221 0.000 0.970 318 R CB -0.382 30.045 30.300 0.212 0.000 0.864 318 R HN 0.404 nan 8.270 nan 0.000 0.440 319 N N 0.492 119.212 118.700 0.033 0.000 2.025 319 N HA -0.209 4.531 4.740 -0.000 0.000 0.194 319 N C 1.482 177.146 175.510 0.257 0.000 1.044 319 N CA 1.467 54.564 53.050 0.079 0.000 0.851 319 N CB -0.161 38.282 38.487 -0.073 0.000 1.036 319 N HN 0.216 nan 8.380 nan 0.000 0.422 320 W N 1.380 122.745 121.300 0.109 0.000 2.342 320 W HA -0.047 4.613 4.660 -0.000 0.000 0.297 320 W C 2.505 179.233 176.519 0.348 0.000 1.213 320 W CA 1.156 58.647 57.345 0.243 0.000 1.251 320 W CB -1.522 28.079 29.460 0.234 0.000 1.136 320 W HN 0.123 nan 8.180 nan 0.000 0.526 321 T N -0.298 114.570 114.554 0.523 0.000 2.746 321 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 321 T C 2.073 176.848 174.700 0.125 0.000 1.039 321 T CA 1.971 64.233 62.100 0.269 0.000 1.142 321 T CB -0.829 67.966 68.868 -0.122 0.000 0.866 321 T HN 0.267 nan 8.240 nan 0.000 0.444 322 G N 1.347 110.286 108.800 0.232 0.000 2.402 322 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 322 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 322 G C 1.478 176.461 174.900 0.140 0.000 1.162 322 G CA 1.005 46.278 45.100 0.289 0.000 0.777 322 G HN 0.474 nan 8.290 nan 0.000 0.539 323 K N -0.589 119.867 120.400 0.094 0.000 2.032 323 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 323 K C 2.047 178.437 176.600 -0.349 0.000 1.048 323 K CA 1.430 57.621 56.287 -0.160 0.000 0.927 323 K CB -0.290 32.083 32.500 -0.212 0.000 0.712 323 K HN 0.502 nan 8.250 nan 0.000 0.441 324 W N 0.401 121.751 121.300 0.084 0.000 3.197 324 W HA 0.097 4.756 4.660 -0.000 0.000 0.274 324 W C 1.573 178.095 176.519 0.004 0.000 1.297 324 W CA -0.605 56.757 57.345 0.029 0.000 1.662 324 W CB 0.105 29.575 29.460 0.017 0.000 1.106 324 W HN 0.149 nan 8.180 nan 0.000 0.663 325 L N 0.960 122.271 121.223 0.148 0.000 2.093 325 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 325 L C 2.232 179.128 176.870 0.042 0.000 1.085 325 L CA 2.088 56.953 54.840 0.041 0.000 0.755 325 L CB -0.825 41.259 42.059 0.042 0.000 0.904 325 L HN 0.075 nan 8.230 nan 0.000 0.435 326 E N -0.421 119.805 120.200 0.043 0.000 2.031 326 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 326 E C -0.537 176.076 176.600 0.023 0.000 0.994 326 E CA 1.511 57.924 56.400 0.021 0.000 0.800 326 E CB -0.749 28.946 29.700 -0.008 0.000 0.752 326 E HN 0.376 nan 8.360 nan 0.000 0.447 327 P HA -0.075 nan 4.420 nan 0.000 0.218 327 P C 1.012 178.381 177.300 0.114 0.000 1.149 327 P CA 1.434 64.573 63.100 0.064 0.000 0.817 327 P CB 0.036 31.804 31.700 0.114 0.000 0.785 328 T N -0.679 113.972 114.554 0.162 0.000 2.777 328 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 328 T C 1.750 176.487 174.700 0.061 0.000 1.040 328 T CA 0.921 63.127 62.100 0.177 0.000 1.141 328 T CB -0.748 68.193 68.868 0.122 0.000 0.868 328 T HN 0.076 nan 8.240 nan 0.000 0.444 329 I N 1.279 121.861 120.570 0.019 0.000 2.315 329 I HA -0.158 4.011 4.170 -0.000 0.000 0.248 329 I C 2.877 179.006 176.117 0.020 0.000 1.117 329 I CA 0.947 62.245 61.300 -0.003 0.000 1.404 329 I CB -0.409 37.586 38.000 -0.008 0.000 1.071 329 I HN 0.194 nan 8.210 nan 0.000 0.419 330 A N 0.773 123.608 122.820 0.025 0.000 1.902 330 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 330 A C 2.553 180.157 177.584 0.033 0.000 1.181 330 A CA 1.832 53.882 52.037 0.021 0.000 0.623 330 A CB -0.795 18.210 19.000 0.009 0.000 0.818 330 A HN 0.428 nan 8.150 nan 0.000 0.443 331 A N -0.279 122.551 122.820 0.017 0.000 1.883 331 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 331 A C 2.194 179.880 177.584 0.169 0.000 1.186 331 A CA 1.572 53.572 52.037 -0.063 0.000 0.624 331 A CB -0.623 18.167 19.000 -0.350 0.000 0.822 331 A HN 0.474 nan 8.150 nan 0.000 0.444 332 L N -1.114 120.250 121.223 0.236 0.000 2.056 332 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 332 L C 2.826 179.801 176.870 0.175 0.000 1.078 332 L CA 1.618 56.617 54.840 0.265 0.000 0.749 332 L CB -0.459 41.617 42.059 0.029 0.000 0.901 332 L HN 0.485 nan 8.230 nan 0.000 0.433 333 R N 0.330 120.886 120.500 0.094 0.000 2.083 333 R HA -0.206 4.133 4.340 -0.000 0.000 0.237 333 R C 1.795 178.150 176.300 0.090 0.000 1.137 333 R CA 2.196 58.334 56.100 0.064 0.000 0.951 333 R CB -0.235 30.085 30.300 0.033 0.000 0.851 333 R HN 0.309 nan 8.270 nan 0.000 0.434 334 D N -0.089 120.374 120.400 0.104 0.000 2.117 334 D HA -0.167 4.472 4.640 -0.000 0.000 0.197 334 D C 1.547 177.901 176.300 0.090 0.000 0.987 334 D CA 0.975 55.023 54.000 0.080 0.000 0.829 334 D CB -0.391 40.452 40.800 0.072 0.000 0.961 334 D HN 0.205 nan 8.370 nan 0.000 0.460 335 F N 0.988 120.965 119.950 0.046 0.000 2.250 335 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 335 F C 2.077 177.848 175.800 -0.048 0.000 1.077 335 F CA 0.885 58.868 58.000 -0.028 0.000 1.348 335 F CB -0.078 39.018 39.000 0.159 0.000 1.040 335 F HN -0.151 nan 8.300 nan 0.000 0.509 336 M N 0.012 119.690 119.600 0.129 0.000 2.267 336 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 336 M C 2.497 178.847 176.300 0.084 0.000 1.063 336 M CA 1.312 56.742 55.300 0.217 0.000 1.090 336 M CB -2.223 30.479 32.600 0.169 0.000 1.392 336 M HN 0.276 nan 8.290 nan 0.000 0.422 337 G N -0.127 108.630 108.800 -0.071 0.000 2.470 337 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 337 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 337 G C 1.514 176.285 174.900 -0.216 0.000 1.121 337 G CA 0.366 45.407 45.100 -0.098 0.000 0.766 337 G HN 0.404 nan 8.290 nan 0.000 0.553 338 L N -0.264 120.649 121.223 -0.518 0.000 2.141 338 L HA 0.216 4.556 4.340 -0.000 0.000 0.209 338 L C 2.347 179.000 176.870 -0.362 0.000 1.094 338 L CA 1.166 55.578 54.840 -0.714 0.000 0.763 338 L CB -0.562 40.636 42.059 -1.436 0.000 0.908 338 L HN 0.249 nan 8.230 nan 0.000 0.437 339 F N -0.390 119.502 119.950 -0.097 0.000 2.269 339 F HA -0.179 4.347 4.527 -0.000 0.000 0.301 339 F C 2.413 178.251 175.800 0.063 0.000 1.082 339 F CA 0.984 59.027 58.000 0.072 0.000 1.360 339 F CB -0.678 38.373 39.000 0.085 0.000 1.041 339 F HN 0.194 nan 8.300 nan 0.000 0.512 340 A N -0.190 122.737 122.820 0.179 0.000 2.119 340 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 340 A C 1.999 179.660 177.584 0.128 0.000 1.153 340 A CA 1.006 53.121 52.037 0.129 0.000 0.692 340 A CB -0.451 18.596 19.000 0.077 0.000 0.799 340 A HN 0.343 nan 8.150 nan 0.000 0.458 341 K N -0.626 119.855 120.400 0.135 0.000 2.400 341 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 341 K C -0.046 176.803 176.600 0.414 0.000 1.033 341 K CA -0.157 56.249 56.287 0.198 0.000 1.021 341 K CB -0.022 32.516 32.500 0.063 0.000 0.808 341 K HN 0.397 nan 8.250 nan 0.000 0.505 342 L N 2.248 123.687 121.223 0.361 0.000 2.464 342 L HA 0.117 4.457 4.340 -0.000 0.000 0.264 342 L C -2.096 174.914 176.870 0.234 0.000 1.199 342 L CA -2.015 52.974 54.840 0.248 0.000 0.818 342 L CB -0.104 42.026 42.059 0.118 0.000 1.102 342 L HN -0.181 nan 8.230 nan 0.000 0.473 343 P HA 0.044 nan 4.420 nan 0.000 0.268 343 P C -0.726 176.662 177.300 0.147 0.000 1.205 343 P CA -0.223 63.003 63.100 0.210 0.000 0.771 343 P CB 0.601 32.456 31.700 0.258 0.000 0.858 344 A N 3.063 125.949 122.820 0.111 0.000 2.561 344 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 344 A C 1.585 179.198 177.584 0.049 0.000 1.055 344 A CA 0.831 52.914 52.037 0.076 0.000 0.756 344 A CB -1.271 17.765 19.000 0.060 0.000 0.986 344 A HN 0.910 nan 8.150 nan 0.000 0.505 345 G N 1.485 110.303 108.800 0.030 0.000 2.179 345 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 345 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 345 G C 0.935 175.818 174.900 -0.028 0.000 0.977 345 G CA 1.129 46.227 45.100 -0.004 0.000 0.641 345 G HN 1.105 nan 8.290 nan 0.000 0.533 346 T N -0.765 113.791 114.554 0.002 0.000 2.737 346 T HA 0.252 4.602 4.350 -0.000 0.000 0.265 346 T C 1.194 175.867 174.700 -0.046 0.000 1.038 346 T CA 2.297 64.380 62.100 -0.029 0.000 1.144 346 T CB 0.018 68.946 68.868 0.100 0.000 0.866 346 T HN 0.899 nan 8.240 nan 0.000 0.434 347 T N 0.435 114.988 114.554 -0.002 0.000 2.711 347 T HA 0.504 4.854 4.350 -0.000 0.000 0.302 347 T C -2.352 172.331 174.700 -0.029 0.000 1.373 347 T CA -0.776 61.308 62.100 -0.026 0.000 1.000 347 T CB 1.832 70.695 68.868 -0.009 0.000 1.483 347 T HN 0.322 nan 8.240 nan 0.000 0.499 348 D N -0.164 120.197 120.400 -0.064 0.000 2.610 348 D HA 0.383 5.022 4.640 -0.000 0.000 0.271 348 D C 0.742 176.979 176.300 -0.105 0.000 1.174 348 D CA -0.804 53.157 54.000 -0.065 0.000 0.949 348 D CB 1.054 41.830 40.800 -0.040 0.000 1.430 348 D HN 0.556 nan 8.370 nan 0.000 0.467 349 K N -0.356 119.994 120.400 -0.084 0.000 2.113 349 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 349 K C 1.540 178.103 176.600 -0.061 0.000 1.047 349 K CA 1.727 57.960 56.287 -0.089 0.000 0.928 349 K CB 0.072 32.543 32.500 -0.048 0.000 0.716 349 K HN 0.548 nan 8.250 nan 0.000 0.446 350 E N 0.298 120.477 120.200 -0.035 0.000 2.072 350 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 350 E C 1.689 178.287 176.600 -0.004 0.000 0.985 350 E CA 1.156 57.553 56.400 -0.006 0.000 0.801 350 E CB 0.145 29.843 29.700 -0.003 0.000 0.750 350 E HN 0.380 nan 8.360 nan 0.000 0.452 351 E N 0.310 120.491 120.200 -0.033 0.000 2.072 351 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 351 E C 2.248 178.835 176.600 -0.022 0.000 0.985 351 E CA 1.026 57.410 56.400 -0.028 0.000 0.801 351 E CB -0.084 29.585 29.700 -0.052 0.000 0.750 351 E HN 0.361 nan 8.360 nan 0.000 0.452 352 I N 1.087 121.596 120.570 -0.102 0.000 2.163 352 I HA -0.269 3.900 4.170 -0.000 0.000 0.243 352 I C 2.468 178.598 176.117 0.023 0.000 1.085 352 I CA 1.251 62.474 61.300 -0.127 0.000 1.347 352 I CB -0.456 37.278 38.000 -0.444 0.000 1.044 352 I HN 0.095 nan 8.210 nan 0.000 0.408 353 T N 0.763 115.321 114.554 0.007 0.000 2.708 353 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 353 T C 2.083 176.898 174.700 0.191 0.000 1.037 353 T CA 1.440 63.577 62.100 0.063 0.000 1.146 353 T CB -0.372 68.556 68.868 0.100 0.000 0.865 353 T HN 0.479 nan 8.240 nan 0.000 0.435 354 A N 2.006 124.936 122.820 0.183 0.000 1.908 354 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 354 A C 2.594 180.306 177.584 0.213 0.000 1.181 354 A CA 2.265 54.429 52.037 0.211 0.000 0.627 354 A CB -0.928 18.137 19.000 0.109 0.000 0.818 354 A HN 0.619 nan 8.150 nan 0.000 0.445 355 S N -0.294 115.514 115.700 0.181 0.000 2.402 355 S HA -0.033 4.437 4.470 -0.000 0.000 0.229 355 S C 1.878 176.675 174.600 0.328 0.000 1.021 355 S CA 1.266 59.590 58.200 0.207 0.000 0.974 355 S CB -0.616 62.681 63.200 0.161 0.000 0.800 355 S HN 0.436 nan 8.310 nan 0.000 0.484 356 L N -0.523 120.885 121.223 0.308 0.000 2.027 356 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 356 L C 2.576 179.500 176.870 0.091 0.000 1.074 356 L CA 1.557 56.489 54.840 0.152 0.000 0.745 356 L CB -0.602 41.383 42.059 -0.124 0.000 0.898 356 L HN 0.282 nan 8.230 nan 0.000 0.433 357 Y N -0.180 120.198 120.300 0.129 0.000 2.274 357 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 357 Y C 2.812 178.793 175.900 0.136 0.000 1.145 357 Y CA 1.028 59.199 58.100 0.119 0.000 1.203 357 Y CB -0.097 38.417 38.460 0.090 0.000 0.984 357 Y HN 0.057 nan 8.280 nan 0.000 0.533 358 R N -0.679 119.992 120.500 0.285 0.000 2.073 358 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 358 R C 2.159 178.590 176.300 0.217 0.000 1.134 358 R CA 1.653 57.880 56.100 0.212 0.000 0.952 358 R CB -0.756 29.637 30.300 0.154 0.000 0.850 358 R HN 0.192 nan 8.270 nan 0.000 0.433 359 V N 0.566 120.615 119.914 0.223 0.000 2.343 359 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 359 V C 2.366 178.620 176.094 0.268 0.000 1.051 359 V CA 1.537 63.969 62.300 0.220 0.000 1.036 359 V CB -0.274 31.686 31.823 0.229 0.000 0.654 359 V HN 0.126 nan 8.190 nan 0.000 0.451 360 V N 0.071 120.136 119.914 0.252 0.000 2.358 360 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 360 V C 2.265 178.611 176.094 0.420 0.000 1.047 360 V CA 2.101 64.602 62.300 0.334 0.000 1.035 360 V CB -0.659 31.304 31.823 0.234 0.000 0.658 360 V HN 0.542 nan 8.190 nan 0.000 0.452 361 D N 0.002 120.602 120.400 0.334 0.000 2.144 361 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 361 D C 1.912 178.362 176.300 0.248 0.000 0.984 361 D CA 1.261 55.423 54.000 0.270 0.000 0.834 361 D CB -0.322 40.608 40.800 0.217 0.000 0.955 361 D HN 0.404 nan 8.370 nan 0.000 0.465 362 D N -0.430 120.133 120.400 0.273 0.000 2.117 362 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 362 D C 1.839 178.364 176.300 0.375 0.000 0.987 362 D CA 0.528 54.692 54.000 0.273 0.000 0.829 362 D CB -0.439 40.526 40.800 0.276 0.000 0.961 362 D HN 0.330 nan 8.370 nan 0.000 0.460 363 W N 1.620 123.088 121.300 0.280 0.000 2.358 363 W HA -0.061 4.598 4.660 -0.000 0.000 0.303 363 W C 2.022 178.748 176.519 0.344 0.000 1.208 363 W CA 0.972 58.543 57.345 0.376 0.000 1.274 363 W CB -0.457 29.129 29.460 0.210 0.000 1.138 363 W HN -0.130 nan 8.180 nan 0.000 0.515 364 I N 0.951 121.565 120.570 0.074 0.000 2.226 364 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 364 I C 2.735 178.777 176.117 -0.125 0.000 1.100 364 I CA 2.015 63.209 61.300 -0.177 0.000 1.374 364 I CB -1.294 36.736 38.000 0.050 0.000 1.057 364 I HN 0.250 nan 8.210 nan 0.000 0.413 365 E N 0.668 120.865 120.200 -0.004 0.000 2.047 365 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 365 E C 1.731 178.277 176.600 -0.089 0.000 0.987 365 E CA 1.801 58.186 56.400 -0.025 0.000 0.799 365 E CB -0.626 29.091 29.700 0.028 0.000 0.752 365 E HN 0.484 nan 8.360 nan 0.000 0.449 366 D N -1.764 118.585 120.400 -0.085 0.000 2.289 366 D HA 0.071 4.711 4.640 -0.000 0.000 0.207 366 D C 1.011 176.975 176.300 -0.559 0.000 0.966 366 D CA 0.947 54.756 54.000 -0.319 0.000 0.868 366 D CB 0.141 40.702 40.800 -0.399 0.000 0.943 366 D HN 0.659 nan 8.370 nan 0.000 0.514 367 Y N -0.335 119.872 120.300 -0.155 0.000 3.011 367 Y HA 0.397 4.947 4.550 -0.000 0.000 0.231 367 Y C 2.200 177.858 175.900 -0.403 0.000 0.983 367 Y CA 0.011 58.004 58.100 -0.179 0.000 1.429 367 Y CB -0.780 37.654 38.460 -0.044 0.000 1.491 367 Y HN -0.146 nan 8.280 nan 0.000 0.444 368 A N 1.004 123.505 122.820 -0.531 0.000 1.873 368 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 368 A C 2.325 179.806 177.584 -0.171 0.000 1.193 368 A CA 3.092 54.869 52.037 -0.433 0.000 0.629 368 A CB -1.388 17.132 19.000 -0.800 0.000 0.826 368 A HN 0.537 nan 8.150 nan 0.000 0.447 369 S N -0.471 115.108 115.700 -0.203 0.000 2.400 369 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 369 S C 1.828 176.327 174.600 -0.167 0.000 1.025 369 S CA 1.169 59.290 58.200 -0.132 0.000 0.993 369 S CB -0.476 62.655 63.200 -0.114 0.000 0.808 369 S HN 0.531 nan 8.310 nan 0.000 0.478 370 R N 1.660 121.969 120.500 -0.318 0.000 2.193 370 R HA 0.113 4.453 4.340 -0.000 0.000 0.229 370 R C 1.938 178.071 176.300 -0.278 0.000 1.110 370 R CA 1.280 57.111 56.100 -0.448 0.000 0.988 370 R CB -0.849 28.775 30.300 -1.127 0.000 0.871 370 R HN 0.851 nan 8.270 nan 0.000 0.458 371 I N -2.835 117.652 120.570 -0.139 0.000 4.050 371 I HA 0.241 4.411 4.170 -0.000 0.000 0.327 371 I C -0.945 175.200 176.117 0.048 0.000 1.473 371 I CA -0.246 61.062 61.300 0.014 0.000 1.124 371 I CB 0.469 38.547 38.000 0.130 0.000 1.129 371 I HN -0.211 nan 8.210 nan 0.000 0.428 372 D N 1.480 121.891 120.400 0.018 0.000 2.981 372 D HA -0.263 4.377 4.640 -0.000 0.000 0.223 372 D C -0.187 176.149 176.300 0.061 0.000 1.151 372 D CA 0.795 54.807 54.000 0.022 0.000 0.827 372 D CB -1.665 39.139 40.800 0.006 0.000 1.101 372 D HN 0.529 nan 8.370 nan 0.000 0.426 373 F N 1.749 121.687 119.950 -0.020 0.000 2.472 373 F HA 0.170 4.696 4.527 -0.000 0.000 0.364 373 F C 0.902 176.709 175.800 0.012 0.000 1.090 373 F CA -0.331 57.684 58.000 0.024 0.000 1.188 373 F CB 0.624 39.663 39.000 0.066 0.000 1.105 373 F HN -0.338 nan 8.300 nan 0.000 0.536 374 K N 6.862 126.942 120.400 -0.534 0.000 2.278 374 K HA 0.277 4.597 4.320 -0.000 0.000 0.237 374 K C -0.062 176.367 176.600 -0.285 0.000 1.229 374 K CA -0.060 56.037 56.287 -0.317 0.000 1.155 374 K CB -0.283 32.065 32.500 -0.254 0.000 1.590 374 K HN 0.618 nan 8.250 nan 0.000 0.290 375 A N 1.803 124.643 122.820 0.033 0.000 2.440 375 A HA 0.073 4.392 4.320 -0.000 0.000 0.251 375 A C 0.019 177.725 177.584 0.204 0.000 1.089 375 A CA -0.302 51.926 52.037 0.317 0.000 0.779 375 A CB 0.254 19.606 19.000 0.587 0.000 1.022 375 A HN 0.475 nan 8.150 nan 0.000 0.492 376 D N 2.239 122.768 120.400 0.215 0.000 2.454 376 D HA 0.159 4.798 4.640 -0.000 0.000 0.225 376 D C 1.422 177.850 176.300 0.212 0.000 1.081 376 D CA -0.469 53.630 54.000 0.164 0.000 0.864 376 D CB 0.656 41.525 40.800 0.115 0.000 1.040 376 D HN 0.667 nan 8.370 nan 0.000 0.517 377 R N 3.172 123.817 120.500 0.242 0.000 2.091 377 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 377 R C 1.020 177.497 176.300 0.295 0.000 1.136 377 R CA 1.677 57.956 56.100 0.298 0.000 0.959 377 R CB -0.412 30.109 30.300 0.368 0.000 0.856 377 R HN 0.315 nan 8.270 nan 0.000 0.437 378 D N 0.559 121.142 120.400 0.305 0.000 2.183 378 D HA -0.183 4.456 4.640 -0.000 0.000 0.203 378 D C 1.773 178.154 176.300 0.135 0.000 0.969 378 D CA 0.843 55.017 54.000 0.290 0.000 0.842 378 D CB -0.306 40.647 40.800 0.255 0.000 0.957 378 D HN 0.467 nan 8.370 nan 0.000 0.484 379 Q N 0.271 120.141 119.800 0.117 0.000 2.119 379 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 379 Q C 2.572 178.606 176.000 0.057 0.000 0.972 379 Q CA 0.729 56.580 55.803 0.080 0.000 0.847 379 Q CB 0.087 28.875 28.738 0.085 0.000 0.903 379 Q HN 0.380 nan 8.270 nan 0.000 0.433 380 I N -0.351 120.260 120.570 0.069 0.000 2.202 380 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 380 I C 2.147 178.229 176.117 -0.057 0.000 1.091 380 I CA 0.803 62.121 61.300 0.030 0.000 1.368 380 I CB -0.211 37.831 38.000 0.070 0.000 1.058 380 I HN 0.035 nan 8.210 nan 0.000 0.410 381 V N 1.128 120.960 119.914 -0.136 0.000 2.343 381 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 381 V C 2.534 178.539 176.094 -0.147 0.000 1.051 381 V CA 1.970 64.109 62.300 -0.269 0.000 1.036 381 V CB -0.714 30.698 31.823 -0.686 0.000 0.654 381 V HN 0.424 nan 8.190 nan 0.000 0.451 382 K N 0.412 120.772 120.400 -0.066 0.000 2.063 382 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 382 K C 2.169 178.756 176.600 -0.020 0.000 1.048 382 K CA 1.707 57.982 56.287 -0.020 0.000 0.928 382 K CB -0.350 32.162 32.500 0.020 0.000 0.713 382 K HN 0.424 nan 8.250 nan 0.000 0.442 383 A N 0.580 123.390 122.820 -0.017 0.000 1.933 383 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 383 A C 2.223 179.793 177.584 -0.023 0.000 1.175 383 A CA 1.643 53.674 52.037 -0.010 0.000 0.628 383 A CB -0.537 18.464 19.000 0.001 0.000 0.814 383 A HN 0.190 nan 8.150 nan 0.000 0.444 384 V N 0.069 119.953 119.914 -0.051 0.000 2.358 384 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 384 V C 2.456 178.521 176.094 -0.048 0.000 1.047 384 V CA 1.728 63.991 62.300 -0.062 0.000 1.035 384 V CB -0.744 31.003 31.823 -0.127 0.000 0.658 384 V HN 0.572 nan 8.190 nan 0.000 0.452 385 L N 0.405 121.592 121.223 -0.059 0.000 2.349 385 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 385 L C 2.577 179.439 176.870 -0.013 0.000 1.130 385 L CA 1.129 55.945 54.840 -0.041 0.000 0.791 385 L CB -0.732 41.300 42.059 -0.044 0.000 0.918 385 L HN 0.380 nan 8.230 nan 0.000 0.444 386 A N 0.248 123.063 122.820 -0.008 0.000 2.070 386 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 386 A C 2.291 179.880 177.584 0.009 0.000 1.159 386 A CA 1.444 53.483 52.037 0.002 0.000 0.656 386 A CB -0.819 18.183 19.000 0.003 0.000 0.800 386 A HN 0.445 nan 8.150 nan 0.000 0.453 387 G N -0.942 107.867 108.800 0.014 0.000 2.744 387 G HA2 0.225 4.185 3.960 -0.000 0.000 0.211 387 G HA3 0.225 4.185 3.960 -0.000 0.000 0.211 387 G C 0.548 175.471 174.900 0.038 0.000 1.143 387 G CA -0.240 44.876 45.100 0.027 0.000 0.788 387 G HN 0.418 nan 8.290 nan 0.000 0.534 388 L N 1.280 122.524 121.223 0.035 0.000 2.410 388 L HA 0.216 4.555 4.340 -0.000 0.000 0.273 388 L C 0.524 177.416 176.870 0.036 0.000 1.144 388 L CA -0.013 54.855 54.840 0.046 0.000 0.863 388 L CB 0.881 42.951 42.059 0.018 0.000 1.140 388 L HN 0.119 nan 8.230 nan 0.000 0.463 389 K N 0.000 120.427 120.400 0.046 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.308 56.287 0.035 0.000 0.838 389 K CB 0.000 32.519 32.500 0.031 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543