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 3ii4_1_A DATA FIRST_RESID 2 DATA SEQUENCE THYDVVVLGA GPGGYVAAIR AAQLGLSTAI VEPKYWGGVc LNVGcIPSKA DATA SEQUENCE LLRNAELVHI FTKDAKAFGI SGEVTFDYGI AYDRSRKVAE GRVAGVHFLM DATA SEQUENCE KKNKITEIHG YGTFADANTL LVDLNDGGTE SVTFDNAIIA TGSSTRLVPG DATA SEQUENCE TSLSANVVTY EEQILSRELP KSIIIAGAGA IGMEFGYVLK NYGVDVTIVE DATA SEQUENCE FLPRALPNED ADVSKEIEKQ FKKLGVTILT ATKVESIADG GSQVTVTVTK DATA SEQUENCE DGVAQELKAE KVLQAIGFAP NVEGYGLDKA GVALTDRKAI GVDDYMRTNV DATA SEQUENCE GHIYAIGDVN GLLQLAHVAE AQGVVAAETI AGAETLTLGD HRMLPRATFC DATA SEQUENCE QPNVASFGLT EQQARNEGYD VVVAKFPFTA NAKAHGVGDP SGFVKLVADA DATA SEQUENCE KHGELLGGHL VGHDVAELLP ELTLAQRWDL TASELARNVH THPTMSEALQ DATA SEQUENCE ECFHGLVGHM INF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.766 174.700 0.110 0.000 1.109 2 T CA 0.000 62.133 62.100 0.054 0.000 1.349 2 T CB 0.000 68.955 68.868 0.145 0.000 0.612 3 H N 1.461 120.434 119.070 -0.163 0.000 2.690 3 H HA 0.774 5.332 4.556 0.003 0.000 0.368 3 H C -1.744 173.417 175.328 -0.278 0.000 1.150 3 H CA -0.471 55.542 56.048 -0.057 0.000 1.174 3 H CB 1.126 30.867 29.762 -0.035 0.000 1.684 3 H HN 0.473 nan 8.280 nan 0.000 0.538 4 Y N 1.209 121.219 120.300 -0.483 0.000 2.581 4 Y HA 0.187 4.739 4.550 0.002 0.000 0.345 4 Y C 0.676 176.404 175.900 -0.288 0.000 1.036 4 Y CA -0.903 57.060 58.100 -0.228 0.000 1.042 4 Y CB 1.582 39.999 38.460 -0.071 0.000 1.289 4 Y HN 0.649 nan 8.280 nan 0.000 0.471 5 D N 0.275 120.732 120.400 0.095 0.000 2.123 5 D HA 0.014 4.656 4.640 0.004 0.000 0.200 5 D C -0.188 176.188 176.300 0.127 0.000 0.976 5 D CA 1.545 55.610 54.000 0.107 0.000 0.831 5 D CB 0.381 41.243 40.800 0.104 0.000 0.974 5 D HN 0.118 nan 8.370 nan 0.000 0.469 6 V N 0.915 120.893 119.914 0.107 0.000 2.709 6 V HA 0.389 4.511 4.120 0.004 0.000 0.308 6 V C -0.271 175.796 176.094 -0.045 0.000 1.062 6 V CA -0.822 61.497 62.300 0.032 0.000 0.901 6 V CB 2.975 34.790 31.823 -0.014 0.000 1.003 6 V HN -0.259 nan 8.190 nan 0.000 0.425 7 V N 4.561 124.376 119.914 -0.166 0.000 2.531 7 V HA 0.510 4.633 4.120 0.004 0.000 0.301 7 V C -0.487 175.439 176.094 -0.280 0.000 1.034 7 V CA -0.562 61.577 62.300 -0.269 0.000 0.865 7 V CB 2.221 33.850 31.823 -0.323 0.000 0.995 7 V HN 0.637 nan 8.190 nan 0.000 0.424 8 V N 6.222 125.999 119.914 -0.229 0.000 2.398 8 V HA 0.449 4.572 4.120 0.004 0.000 0.286 8 V C -0.093 175.861 176.094 -0.233 0.000 1.026 8 V CA -0.548 61.634 62.300 -0.195 0.000 0.868 8 V CB 1.792 33.532 31.823 -0.139 0.000 0.982 8 V HN 0.621 nan 8.190 nan 0.000 0.443 9 L N 5.021 126.098 121.223 -0.244 0.000 2.255 9 L HA 0.747 5.089 4.340 0.004 0.000 0.289 9 L C 0.607 177.300 176.870 -0.296 0.000 1.046 9 L CA 0.148 54.795 54.840 -0.322 0.000 0.816 9 L CB 0.901 42.727 42.059 -0.388 0.000 1.197 9 L HN 1.001 nan 8.230 nan 0.000 0.427 10 G N 2.907 111.514 108.800 -0.322 0.000 3.069 10 G HA2 0.048 4.011 3.960 0.004 0.000 0.686 10 G HA3 0.048 4.011 3.960 0.004 0.000 0.686 10 G C -0.303 174.442 174.900 -0.258 0.000 1.161 10 G CA -0.314 44.614 45.100 -0.288 0.000 0.804 10 G HN 0.842 nan 8.290 nan 0.000 0.608 11 A N 1.442 124.071 122.820 -0.317 0.000 2.713 11 A HA 0.778 5.100 4.320 0.004 0.000 0.296 11 A C 1.365 178.951 177.584 0.004 0.000 1.255 11 A CA 1.153 53.052 52.037 -0.230 0.000 0.955 11 A CB -0.178 18.423 19.000 -0.666 0.000 1.149 11 A HN 2.134 nan 8.150 nan 0.000 0.538 12 G N -0.171 108.630 108.800 0.002 0.000 2.535 12 G HA2 0.424 4.386 3.960 0.004 0.000 0.282 12 G HA3 0.424 4.386 3.960 0.004 0.000 0.282 12 G C -1.270 173.691 174.900 0.102 0.000 1.350 12 G CA -1.151 43.993 45.100 0.074 0.000 1.039 12 G HN 0.075 nan 8.290 nan 0.000 0.509 13 P HA -0.177 nan 4.420 nan 0.000 0.218 13 P C 1.947 179.049 177.300 -0.330 0.000 1.154 13 P CA 2.201 65.205 63.100 -0.159 0.000 0.872 13 P CB 0.035 31.688 31.700 -0.078 0.000 0.790 14 G N -1.081 107.610 108.800 -0.182 0.000 2.404 14 G HA2 -0.129 3.833 3.960 0.004 0.000 0.214 14 G HA3 -0.129 3.833 3.960 0.004 0.000 0.214 14 G C 1.792 176.589 174.900 -0.172 0.000 1.189 14 G CA 0.844 45.842 45.100 -0.169 0.000 0.789 14 G HN 0.361 nan 8.290 nan 0.000 0.533 15 G N 0.559 109.285 108.800 -0.123 0.000 2.433 15 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 15 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 15 G C 1.746 176.620 174.900 -0.043 0.000 1.186 15 G CA 1.413 46.458 45.100 -0.091 0.000 0.779 15 G HN 0.615 nan 8.290 nan 0.000 0.543 16 Y N 0.721 120.997 120.300 -0.039 0.000 2.352 16 Y HA 0.122 4.674 4.550 0.002 0.000 0.292 16 Y C 2.298 178.200 175.900 0.004 0.000 1.136 16 Y CA 0.913 59.017 58.100 0.006 0.000 1.227 16 Y CB -0.605 37.883 38.460 0.046 0.000 0.991 16 Y HN 0.024 nan 8.280 nan 0.000 0.545 17 V N 1.021 120.610 119.914 -0.541 0.000 2.488 17 V HA -0.126 3.996 4.120 0.004 0.000 0.246 17 V C 2.787 178.791 176.094 -0.150 0.000 1.046 17 V CA 1.438 63.510 62.300 -0.381 0.000 1.053 17 V CB -1.148 30.390 31.823 -0.475 0.000 0.679 17 V HN 0.606 nan 8.190 nan 0.000 0.458 18 A N 0.118 122.853 122.820 -0.140 0.000 1.930 18 A HA -0.042 4.280 4.320 0.004 0.000 0.217 18 A C 2.388 179.936 177.584 -0.060 0.000 1.175 18 A CA 1.822 53.801 52.037 -0.096 0.000 0.627 18 A CB -0.579 18.360 19.000 -0.103 0.000 0.815 18 A HN 0.531 nan 8.150 nan 0.000 0.443 19 A N -0.026 122.776 122.820 -0.029 0.000 1.930 19 A HA -0.022 4.300 4.320 0.004 0.000 0.217 19 A C 2.097 179.692 177.584 0.019 0.000 1.175 19 A CA 1.370 53.407 52.037 -0.000 0.000 0.627 19 A CB -0.529 18.493 19.000 0.037 0.000 0.815 19 A HN 0.485 nan 8.150 nan 0.000 0.443 20 I N -1.186 119.409 120.570 0.041 0.000 2.179 20 I HA -0.244 3.928 4.170 0.004 0.000 0.242 20 I C 2.710 178.837 176.117 0.016 0.000 1.088 20 I CA 1.732 63.059 61.300 0.046 0.000 1.357 20 I CB -0.260 37.787 38.000 0.080 0.000 1.051 20 I HN 0.270 nan 8.210 nan 0.000 0.409 21 R N 1.444 121.942 120.500 -0.004 0.000 2.083 21 R HA -0.142 4.200 4.340 0.004 0.000 0.237 21 R C 2.250 178.543 176.300 -0.012 0.000 1.137 21 R CA 1.894 57.987 56.100 -0.011 0.000 0.951 21 R CB -0.728 29.555 30.300 -0.028 0.000 0.851 21 R HN 0.372 nan 8.270 nan 0.000 0.434 22 A N 0.203 123.010 122.820 -0.022 0.000 1.883 22 A HA -0.117 4.205 4.320 0.004 0.000 0.217 22 A C 2.393 179.978 177.584 0.001 0.000 1.186 22 A CA 2.031 54.056 52.037 -0.020 0.000 0.624 22 A CB -1.224 17.756 19.000 -0.033 0.000 0.822 22 A HN 0.498 nan 8.150 nan 0.000 0.444 23 A N -0.651 122.174 122.820 0.009 0.000 1.908 23 A HA -0.251 4.071 4.320 0.004 0.000 0.218 23 A C 2.098 179.691 177.584 0.014 0.000 1.181 23 A CA 1.751 53.799 52.037 0.017 0.000 0.627 23 A CB -0.699 18.312 19.000 0.019 0.000 0.818 23 A HN 0.676 nan 8.150 nan 0.000 0.445 24 Q N -0.529 119.277 119.800 0.011 0.000 2.181 24 Q HA -0.071 4.271 4.340 0.004 0.000 0.205 24 Q C 1.233 177.239 176.000 0.010 0.000 0.980 24 Q CA 1.103 56.913 55.803 0.010 0.000 0.862 24 Q CB -0.335 28.409 28.738 0.010 0.000 0.905 24 Q HN 0.665 nan 8.270 nan 0.000 0.429 25 L N -0.135 121.093 121.223 0.009 0.000 2.645 25 L HA 0.175 4.517 4.340 0.004 0.000 0.234 25 L C 0.916 177.795 176.870 0.016 0.000 1.165 25 L CA 0.146 54.993 54.840 0.011 0.000 0.944 25 L CB -0.345 41.718 42.059 0.007 0.000 1.149 25 L HN 0.346 nan 8.230 nan 0.000 0.446 26 G N 0.584 109.395 108.800 0.017 0.000 2.168 26 G HA2 -0.294 3.669 3.960 0.004 0.000 0.257 26 G HA3 -0.294 3.669 3.960 0.004 0.000 0.257 26 G C 0.099 175.017 174.900 0.030 0.000 0.997 26 G CA -0.049 45.064 45.100 0.022 0.000 0.708 26 G HN 0.304 nan 8.290 nan 0.000 0.520 27 L N 1.791 123.034 121.223 0.032 0.000 2.275 27 L HA 0.495 4.837 4.340 0.004 0.000 0.288 27 L C 1.218 178.126 176.870 0.064 0.000 1.046 27 L CA -0.315 54.552 54.840 0.045 0.000 0.805 27 L CB 1.606 43.686 42.059 0.034 0.000 1.193 27 L HN 0.365 nan 8.230 nan 0.000 0.426 28 S N 1.653 117.406 115.700 0.087 0.000 2.525 28 S HA 0.263 4.735 4.470 0.004 0.000 0.285 28 S C 0.048 174.764 174.600 0.193 0.000 1.283 28 S CA -0.598 57.685 58.200 0.138 0.000 1.072 28 S CB 0.306 63.580 63.200 0.123 0.000 0.867 28 S HN 0.604 nan 8.310 nan 0.000 0.492 29 T N 2.270 116.927 114.554 0.173 0.000 2.893 29 T HA 0.777 5.129 4.350 0.004 0.000 0.291 29 T C -0.575 174.084 174.700 -0.068 0.000 1.028 29 T CA -0.560 61.578 62.100 0.062 0.000 0.995 29 T CB 1.765 70.641 68.868 0.014 0.000 1.051 29 T HN 1.082 nan 8.240 nan 0.000 0.470 30 A N 2.487 125.116 122.820 -0.318 0.000 2.398 30 A HA 0.841 5.163 4.320 0.004 0.000 0.301 30 A C -1.145 176.264 177.584 -0.292 0.000 1.041 30 A CA -0.704 51.038 52.037 -0.490 0.000 0.711 30 A CB 0.976 19.207 19.000 -1.282 0.000 1.240 30 A HN 0.927 nan 8.150 nan 0.000 0.420 31 I N 2.859 123.337 120.570 -0.155 0.000 2.465 31 I HA 0.647 4.819 4.170 0.004 0.000 0.291 31 I C -1.384 174.666 176.117 -0.112 0.000 1.014 31 I CA -0.879 60.355 61.300 -0.110 0.000 1.093 31 I CB 1.761 39.764 38.000 0.005 0.000 1.267 31 I HN 0.367 nan 8.210 nan 0.000 0.431 32 V N 6.339 126.124 119.914 -0.214 0.000 2.398 32 V HA 0.566 4.688 4.120 0.004 0.000 0.286 32 V C -0.538 175.343 176.094 -0.355 0.000 1.026 32 V CA -0.397 61.763 62.300 -0.233 0.000 0.868 32 V CB 1.355 33.031 31.823 -0.244 0.000 0.982 32 V HN 0.747 nan 8.190 nan 0.000 0.443 33 E N 7.502 127.474 120.200 -0.379 0.000 2.304 33 E HA 0.498 4.850 4.350 0.004 0.000 0.277 33 E C -2.546 173.924 176.600 -0.216 0.000 0.898 33 E CA -1.472 54.617 56.400 -0.519 0.000 0.764 33 E CB 2.932 31.886 29.700 -1.244 0.000 1.216 33 E HN 0.314 nan 8.360 nan 0.000 0.419 34 P HA 0.175 nan 4.420 nan 0.000 0.252 34 P C 0.318 177.626 177.300 0.013 0.000 1.211 34 P CA 0.381 63.499 63.100 0.029 0.000 0.824 34 P CB 1.079 32.831 31.700 0.086 0.000 1.077 35 K N -1.229 119.114 120.400 -0.095 0.000 2.763 35 K HA 0.141 4.463 4.320 0.004 0.000 0.207 35 K C -0.177 176.384 176.600 -0.066 0.000 1.532 35 K CA 0.002 56.197 56.287 -0.153 0.000 1.059 35 K CB 0.513 32.781 32.500 -0.387 0.000 1.854 35 K HN -0.110 nan 8.250 nan 0.000 0.497 36 Y N 0.897 121.165 120.300 -0.054 0.000 2.504 36 Y HA 0.205 4.757 4.550 0.003 0.000 0.339 36 Y C -1.021 174.791 175.900 -0.147 0.000 0.974 36 Y CA -1.361 56.722 58.100 -0.028 0.000 1.232 36 Y CB 0.508 38.971 38.460 0.003 0.000 1.108 36 Y HN 0.129 nan 8.280 nan 0.000 0.509 37 W N 2.906 124.313 121.300 0.178 0.000 2.419 37 W HA 0.402 5.063 4.660 0.002 0.000 0.312 37 W C 0.966 177.453 176.519 -0.053 0.000 1.323 37 W CA 0.900 58.250 57.345 0.007 0.000 1.293 37 W CB 0.943 30.325 29.460 -0.130 0.000 1.324 37 W HN 0.866 nan 8.180 nan 0.000 0.512 38 G N 2.075 110.925 108.800 0.082 0.000 2.195 38 G HA2 0.075 4.037 3.960 0.004 0.000 0.224 38 G HA3 0.075 4.037 3.960 0.004 0.000 0.224 38 G C 0.744 175.696 174.900 0.087 0.000 0.990 38 G CA -0.228 44.913 45.100 0.068 0.000 0.639 38 G HN 1.537 nan 8.290 nan 0.000 0.514 39 G N -1.248 107.593 108.800 0.068 0.000 2.569 39 G HA2 -0.084 3.878 3.960 0.004 0.000 0.259 39 G HA3 -0.084 3.878 3.960 0.004 0.000 0.259 39 G C 1.143 176.059 174.900 0.028 0.000 1.263 39 G CA 1.353 46.498 45.100 0.076 0.000 0.928 39 G HN 1.283 nan 8.290 nan 0.000 0.572 40 V N 0.157 120.095 119.914 0.040 0.000 2.270 40 V HA -0.214 3.909 4.120 0.004 0.000 0.245 40 V C 3.160 179.200 176.094 -0.090 0.000 1.043 40 V CA 2.860 65.160 62.300 -0.000 0.000 1.014 40 V CB -1.153 30.691 31.823 0.035 0.000 0.645 40 V HN 1.137 nan 8.190 nan 0.000 0.447 41 c N 0.241 118.794 118.600 -0.078 0.000 2.336 41 c HA -0.252 4.320 4.570 0.004 0.000 0.275 41 c C 2.612 176.653 174.090 -0.082 0.000 1.175 41 c CA 1.915 58.193 56.329 -0.085 0.000 1.771 41 c CB -1.165 41.317 42.510 -0.046 0.000 2.030 41 c HN 0.564 nan 8.230 nan 0.000 0.442 42 L N 0.471 121.660 121.223 -0.057 0.000 2.217 42 L HA -0.042 4.300 4.340 0.004 0.000 0.211 42 L C 2.383 179.186 176.870 -0.112 0.000 1.107 42 L CA 1.277 56.077 54.840 -0.065 0.000 0.783 42 L CB -0.909 41.130 42.059 -0.033 0.000 0.919 42 L HN 0.559 nan 8.230 nan 0.000 0.442 43 N N 0.156 118.741 118.700 -0.191 0.000 2.333 43 N HA -0.042 4.700 4.740 0.004 0.000 0.183 43 N C 1.324 176.680 175.510 -0.256 0.000 1.030 43 N CA 1.684 54.552 53.050 -0.304 0.000 0.867 43 N CB 0.641 38.698 38.487 -0.717 0.000 1.027 43 N HN 0.284 nan 8.380 nan 0.000 0.435 44 V N -3.141 116.640 119.914 -0.222 0.000 3.199 44 V HA 0.605 4.727 4.120 0.004 0.000 0.331 44 V C 0.641 176.785 176.094 0.084 0.000 1.446 44 V CA -0.101 62.200 62.300 0.002 0.000 1.120 44 V CB 0.543 32.443 31.823 0.127 0.000 1.051 44 V HN 0.133 nan 8.190 nan 0.000 0.495 45 G N -0.377 108.390 108.800 -0.055 0.000 3.387 45 G HA2 0.220 4.182 3.960 0.004 0.000 0.194 45 G HA3 0.220 4.182 3.960 0.004 0.000 0.194 45 G C 1.003 175.827 174.900 -0.127 0.000 1.417 45 G CA 0.635 45.660 45.100 -0.125 0.000 0.777 45 G HN 0.234 nan 8.290 nan 0.000 0.721 46 c N 0.774 119.286 118.600 -0.147 0.000 2.243 46 c HA -0.217 4.355 4.570 0.004 0.000 0.264 46 c C 2.779 176.772 174.090 -0.162 0.000 1.110 46 c CA 1.032 57.266 56.329 -0.159 0.000 1.798 46 c CB -1.420 41.010 42.510 -0.133 0.000 1.843 46 c HN 0.455 nan 8.230 nan 0.000 0.403 47 I N 2.461 122.954 120.570 -0.129 0.000 2.053 47 I HA -0.175 3.997 4.170 0.004 0.000 0.236 47 I C 0.219 176.265 176.117 -0.119 0.000 1.038 47 I CA 2.306 63.534 61.300 -0.119 0.000 1.304 47 I CB -3.057 34.886 38.000 -0.095 0.000 1.023 47 I HN 0.336 nan 8.210 nan 0.000 0.395 48 P HA -0.124 nan 4.420 nan 0.000 0.217 48 P C 1.984 179.225 177.300 -0.099 0.000 1.150 48 P CA 1.836 64.876 63.100 -0.101 0.000 0.832 48 P CB 0.012 31.662 31.700 -0.083 0.000 0.787 49 S N 0.248 115.881 115.700 -0.112 0.000 2.359 49 S HA -0.184 4.288 4.470 0.004 0.000 0.222 49 S C 1.933 176.455 174.600 -0.129 0.000 1.038 49 S CA 1.869 59.982 58.200 -0.144 0.000 1.051 49 S CB -0.637 62.458 63.200 -0.173 0.000 0.944 49 S HN -0.049 nan 8.310 nan 0.000 0.433 50 K N 1.463 121.764 120.400 -0.165 0.000 2.209 50 K HA 0.197 4.519 4.320 0.004 0.000 0.204 50 K C 2.078 178.625 176.600 -0.088 0.000 1.048 50 K CA 1.098 57.285 56.287 -0.167 0.000 0.940 50 K CB -0.789 31.540 32.500 -0.287 0.000 0.729 50 K HN 0.439 nan 8.250 nan 0.000 0.451 51 A N 0.509 123.278 122.820 -0.085 0.000 1.873 51 A HA -0.097 4.226 4.320 0.004 0.000 0.215 51 A C 2.088 179.661 177.584 -0.019 0.000 1.186 51 A CA 1.226 53.228 52.037 -0.057 0.000 0.616 51 A CB -0.629 18.323 19.000 -0.081 0.000 0.823 51 A HN 0.197 nan 8.150 nan 0.000 0.442 52 L N -0.639 120.570 121.223 -0.023 0.000 2.083 52 L HA -0.158 4.184 4.340 0.004 0.000 0.209 52 L C 2.514 179.453 176.870 0.114 0.000 1.083 52 L CA 0.855 55.712 54.840 0.028 0.000 0.752 52 L CB -0.517 41.556 42.059 0.022 0.000 0.899 52 L HN 0.355 nan 8.230 nan 0.000 0.433 53 L N -0.559 120.720 121.223 0.094 0.000 2.083 53 L HA -0.201 4.141 4.340 0.004 0.000 0.209 53 L C 2.827 179.817 176.870 0.200 0.000 1.083 53 L CA 0.776 55.727 54.840 0.186 0.000 0.752 53 L CB -0.362 41.770 42.059 0.122 0.000 0.899 53 L HN 0.221 nan 8.230 nan 0.000 0.433 54 R N 0.819 121.388 120.500 0.115 0.000 2.073 54 R HA -0.159 4.183 4.340 0.004 0.000 0.234 54 R C 1.874 178.254 176.300 0.133 0.000 1.134 54 R CA 1.933 58.096 56.100 0.104 0.000 0.952 54 R CB -0.671 29.659 30.300 0.051 0.000 0.850 54 R HN 0.275 nan 8.270 nan 0.000 0.433 55 N N 0.095 118.880 118.700 0.141 0.000 2.069 55 N HA -0.143 4.599 4.740 0.004 0.000 0.191 55 N C 1.536 177.159 175.510 0.189 0.000 1.031 55 N CA 2.150 55.310 53.050 0.183 0.000 0.852 55 N CB -0.448 38.177 38.487 0.230 0.000 1.018 55 N HN 0.401 nan 8.380 nan 0.000 0.423 56 A N 0.561 123.543 122.820 0.270 0.000 1.978 56 A HA -0.200 4.122 4.320 0.004 0.000 0.220 56 A C 2.073 179.676 177.584 0.031 0.000 1.170 56 A CA 1.474 53.593 52.037 0.136 0.000 0.636 56 A CB -0.541 18.560 19.000 0.167 0.000 0.810 56 A HN 0.413 nan 8.150 nan 0.000 0.448 57 E N -0.077 120.250 120.200 0.212 0.000 2.072 57 E HA -0.146 4.206 4.350 0.004 0.000 0.191 57 E C 1.910 178.590 176.600 0.134 0.000 0.985 57 E CA 1.048 57.603 56.400 0.258 0.000 0.801 57 E CB -0.179 29.662 29.700 0.235 0.000 0.750 57 E HN 0.672 nan 8.360 nan 0.000 0.452 58 L N 0.338 121.609 121.223 0.081 0.000 2.083 58 L HA -0.160 4.182 4.340 0.004 0.000 0.209 58 L C 2.540 179.395 176.870 -0.026 0.000 1.083 58 L CA 0.612 55.499 54.840 0.079 0.000 0.752 58 L CB -0.436 41.695 42.059 0.121 0.000 0.899 58 L HN 0.090 nan 8.230 nan 0.000 0.433 59 V N -0.584 119.116 119.914 -0.358 0.000 2.343 59 V HA -0.346 3.776 4.120 0.004 0.000 0.247 59 V C 2.399 178.291 176.094 -0.337 0.000 1.051 59 V CA 2.024 63.747 62.300 -0.962 0.000 1.036 59 V CB -0.771 30.287 31.823 -1.276 0.000 0.654 59 V HN 0.533 nan 8.190 nan 0.000 0.451 60 H N -0.331 118.579 119.070 -0.267 0.000 2.270 60 H HA -0.145 4.413 4.556 0.003 0.000 0.299 60 H C 2.445 177.776 175.328 0.005 0.000 1.077 60 H CA 2.043 58.013 56.048 -0.131 0.000 1.294 60 H CB 0.002 29.715 29.762 -0.082 0.000 1.371 60 H HN 0.285 nan 8.280 nan 0.000 0.491 61 I N 0.217 120.861 120.570 0.123 0.000 2.181 61 I HA -0.361 3.811 4.170 0.004 0.000 0.247 61 I C 2.315 178.545 176.117 0.188 0.000 1.081 61 I CA 1.596 62.961 61.300 0.107 0.000 1.340 61 I CB -0.377 37.692 38.000 0.115 0.000 1.036 61 I HN 0.308 nan 8.210 nan 0.000 0.417 62 F N 1.327 121.347 119.950 0.116 0.000 2.037 62 F HA -0.223 4.306 4.527 0.003 0.000 0.291 62 F C 2.664 178.551 175.800 0.145 0.000 1.137 62 F CA 2.292 60.397 58.000 0.175 0.000 1.178 62 F CB -0.742 38.447 39.000 0.314 0.000 0.995 62 F HN -0.087 nan 8.300 nan 0.000 0.472 63 T N 0.956 115.728 114.554 0.363 0.000 2.565 63 T HA -0.377 3.975 4.350 0.004 0.000 0.265 63 T C 2.020 176.750 174.700 0.050 0.000 1.082 63 T CA 2.386 64.609 62.100 0.205 0.000 1.173 63 T CB -0.594 68.358 68.868 0.139 0.000 0.864 63 T HN 0.243 nan 8.240 nan 0.000 0.425 64 K N 0.498 120.960 120.400 0.104 0.000 2.148 64 K HA -0.116 4.206 4.320 0.004 0.000 0.204 64 K C 0.680 177.263 176.600 -0.028 0.000 1.050 64 K CA 1.516 57.843 56.287 0.067 0.000 0.942 64 K CB 0.137 32.734 32.500 0.161 0.000 0.724 64 K HN 0.331 nan 8.250 nan 0.000 0.446 65 D N -0.844 119.532 120.400 -0.040 0.000 2.563 65 D HA 0.126 4.768 4.640 0.004 0.000 0.237 65 D C 0.888 177.139 176.300 -0.081 0.000 1.282 65 D CA 0.163 54.109 54.000 -0.091 0.000 0.816 65 D CB 0.993 41.749 40.800 -0.073 0.000 1.066 65 D HN 0.194 nan 8.370 nan 0.000 0.501 66 A N 1.464 124.144 122.820 -0.232 0.000 1.873 66 A HA -0.285 4.037 4.320 0.004 0.000 0.218 66 A C 2.180 179.663 177.584 -0.168 0.000 1.193 66 A CA 1.738 53.550 52.037 -0.375 0.000 0.629 66 A CB -0.165 18.258 19.000 -0.961 0.000 0.826 66 A HN 0.037 nan 8.150 nan 0.000 0.447 67 K N -0.084 120.214 120.400 -0.171 0.000 2.032 67 K HA -0.004 4.318 4.320 0.004 0.000 0.209 67 K C 2.023 178.552 176.600 -0.118 0.000 1.048 67 K CA 1.698 57.917 56.287 -0.113 0.000 0.927 67 K CB -0.776 31.664 32.500 -0.101 0.000 0.712 67 K HN 0.376 nan 8.250 nan 0.000 0.441 68 A N -0.850 121.847 122.820 -0.205 0.000 2.076 68 A HA -0.102 4.221 4.320 0.004 0.000 0.220 68 A C 1.709 179.067 177.584 -0.378 0.000 1.160 68 A CA 1.331 53.169 52.037 -0.331 0.000 0.653 68 A CB -0.671 18.030 19.000 -0.498 0.000 0.801 68 A HN 0.383 nan 8.150 nan 0.000 0.455 69 F N -1.156 118.755 119.950 -0.066 0.000 2.653 69 F HA 0.352 4.882 4.527 0.004 0.000 0.304 69 F C 1.665 177.443 175.800 -0.037 0.000 1.092 69 F CA 0.385 58.356 58.000 -0.048 0.000 1.279 69 F CB 0.451 39.422 39.000 -0.047 0.000 1.044 69 F HN 0.336 nan 8.300 nan 0.000 0.564 70 G N 1.912 110.769 108.800 0.094 0.000 2.198 70 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 70 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 70 G C 0.010 174.949 174.900 0.065 0.000 1.025 70 G CA -0.106 45.030 45.100 0.060 0.000 0.769 70 G HN 0.384 nan 8.290 nan 0.000 0.507 71 I N 2.023 122.630 120.570 0.063 0.000 2.330 71 I HA 0.444 4.616 4.170 0.004 0.000 0.286 71 I C 0.592 176.727 176.117 0.030 0.000 1.025 71 I CA -0.258 61.084 61.300 0.069 0.000 1.197 71 I CB 1.403 39.460 38.000 0.095 0.000 1.358 71 I HN 0.298 nan 8.210 nan 0.000 0.467 72 S N 4.398 120.141 115.700 0.072 0.000 2.532 72 S HA 1.002 5.474 4.470 0.004 0.000 0.301 72 S C -0.264 174.416 174.600 0.134 0.000 1.083 72 S CA -0.599 57.646 58.200 0.075 0.000 1.025 72 S CB 2.416 65.642 63.200 0.042 0.000 1.056 72 S HN 1.032 nan 8.310 nan 0.000 0.494 73 G N 1.132 110.031 108.800 0.165 0.000 2.345 73 G HA2 0.258 4.221 3.960 0.004 0.000 0.310 73 G HA3 0.258 4.221 3.960 0.004 0.000 0.310 73 G C -1.973 173.041 174.900 0.189 0.000 1.476 73 G CA -1.026 44.162 45.100 0.146 0.000 0.978 73 G HN 0.735 nan 8.290 nan 0.000 0.656 74 E N 0.095 120.345 120.200 0.083 0.000 2.035 74 E HA 0.454 4.806 4.350 0.004 0.000 0.271 74 E C 0.502 177.055 176.600 -0.080 0.000 0.953 74 E CA -0.698 55.730 56.400 0.046 0.000 0.777 74 E CB 1.927 31.642 29.700 0.024 0.000 1.104 74 E HN 0.853 nan 8.360 nan 0.000 0.408 75 V N 0.601 120.387 119.914 -0.214 0.000 2.881 75 V HA 0.787 4.909 4.120 0.004 0.000 0.316 75 V C -0.054 175.740 176.094 -0.500 0.000 1.070 75 V CA -0.552 61.446 62.300 -0.502 0.000 0.976 75 V CB 1.876 33.099 31.823 -1.000 0.000 1.038 75 V HN 0.621 nan 8.190 nan 0.000 0.446 76 T N 0.251 114.456 114.554 -0.581 0.000 2.909 76 T HA 0.775 5.128 4.350 0.004 0.000 0.299 76 T C -1.124 173.237 174.700 -0.565 0.000 1.073 76 T CA -0.377 61.489 62.100 -0.390 0.000 0.999 76 T CB 1.494 70.272 68.868 -0.150 0.000 1.098 76 T HN 0.590 nan 8.240 nan 0.000 0.477 77 F N 1.165 121.080 119.950 -0.059 0.000 2.469 77 F HA 0.572 5.101 4.527 0.003 0.000 0.332 77 F C 0.129 176.010 175.800 0.134 0.000 1.103 77 F CA -0.982 57.018 58.000 0.001 0.000 0.979 77 F CB 1.735 40.681 39.000 -0.090 0.000 1.137 77 F HN 0.639 nan 8.300 nan 0.000 0.463 78 D N 1.766 122.359 120.400 0.323 0.000 2.460 78 D HA 0.098 4.740 4.640 0.004 0.000 0.232 78 D C 0.578 177.074 176.300 0.326 0.000 1.079 78 D CA -0.431 53.736 54.000 0.277 0.000 0.864 78 D CB 0.365 41.248 40.800 0.138 0.000 1.048 78 D HN 0.491 nan 8.370 nan 0.000 0.523 79 Y N 3.638 124.087 120.300 0.249 0.000 2.151 79 Y HA -0.130 4.422 4.550 0.004 0.000 0.284 79 Y C 2.110 178.014 175.900 0.006 0.000 1.166 79 Y CA 2.406 60.480 58.100 -0.042 0.000 1.163 79 Y CB -0.291 38.005 38.460 -0.273 0.000 0.974 79 Y HN 0.522 nan 8.280 nan 0.000 0.511 80 G N 0.672 109.506 108.800 0.057 0.000 2.505 80 G HA2 -0.294 3.668 3.960 0.004 0.000 0.220 80 G HA3 -0.294 3.668 3.960 0.004 0.000 0.220 80 G C 1.552 176.457 174.900 0.008 0.000 1.145 80 G CA 1.427 46.542 45.100 0.024 0.000 0.761 80 G HN 0.423 nan 8.290 nan 0.000 0.571 81 I N 1.638 122.210 120.570 0.004 0.000 2.315 81 I HA -0.049 4.123 4.170 0.004 0.000 0.248 81 I C 3.206 179.286 176.117 -0.062 0.000 1.117 81 I CA 1.002 62.300 61.300 -0.002 0.000 1.404 81 I CB -1.377 36.641 38.000 0.030 0.000 1.071 81 I HN 0.264 nan 8.210 nan 0.000 0.419 82 A N 0.420 123.160 122.820 -0.134 0.000 1.902 82 A HA -0.276 4.046 4.320 0.004 0.000 0.217 82 A C 2.381 179.790 177.584 -0.292 0.000 1.181 82 A CA 1.482 53.395 52.037 -0.207 0.000 0.623 82 A CB -1.124 17.689 19.000 -0.311 0.000 0.818 82 A HN 0.455 nan 8.150 nan 0.000 0.443 83 Y N 1.444 121.408 120.300 -0.561 0.000 2.097 83 Y HA -0.263 4.289 4.550 0.004 0.000 0.282 83 Y C 1.957 177.743 175.900 -0.191 0.000 1.152 83 Y CA 2.141 60.000 58.100 -0.401 0.000 1.136 83 Y CB -0.366 37.881 38.460 -0.355 0.000 0.975 83 Y HN 0.369 nan 8.280 nan 0.000 0.498 84 D N 0.100 120.403 120.400 -0.163 0.000 2.116 84 D HA -0.246 4.397 4.640 0.004 0.000 0.193 84 D C 2.270 178.438 176.300 -0.219 0.000 0.998 84 D CA 1.782 55.667 54.000 -0.192 0.000 0.836 84 D CB -0.461 40.316 40.800 -0.039 0.000 0.951 84 D HN 0.400 nan 8.370 nan 0.000 0.449 85 R N 0.681 121.082 120.500 -0.165 0.000 2.115 85 R HA -0.110 4.232 4.340 0.004 0.000 0.230 85 R C 2.362 178.564 176.300 -0.164 0.000 1.111 85 R CA 1.477 57.498 56.100 -0.132 0.000 0.976 85 R CB -0.003 30.244 30.300 -0.087 0.000 0.870 85 R HN 0.202 nan 8.270 nan 0.000 0.445 86 S N 0.096 115.665 115.700 -0.218 0.000 2.402 86 S HA -0.086 4.386 4.470 0.004 0.000 0.229 86 S C 1.833 176.294 174.600 -0.232 0.000 1.021 86 S CA 0.488 58.563 58.200 -0.207 0.000 0.974 86 S CB -0.125 62.950 63.200 -0.209 0.000 0.800 86 S HN 0.251 nan 8.310 nan 0.000 0.484 87 R N 1.731 122.032 120.500 -0.331 0.000 2.073 87 R HA 0.211 4.553 4.340 0.004 0.000 0.229 87 R C 2.318 178.519 176.300 -0.165 0.000 1.120 87 R CA 1.224 57.158 56.100 -0.276 0.000 0.967 87 R CB -0.797 29.283 30.300 -0.367 0.000 0.862 87 R HN 0.547 nan 8.270 nan 0.000 0.436 88 K N 0.307 120.616 120.400 -0.152 0.000 2.057 88 K HA -0.056 4.266 4.320 0.004 0.000 0.207 88 K C 2.057 178.604 176.600 -0.089 0.000 1.049 88 K CA 1.344 57.570 56.287 -0.101 0.000 0.931 88 K CB -0.187 32.259 32.500 -0.089 0.000 0.714 88 K HN -0.076 nan 8.250 nan 0.000 0.440 89 V N 1.282 121.136 119.914 -0.099 0.000 2.490 89 V HA -0.244 3.878 4.120 0.004 0.000 0.250 89 V C 2.287 178.331 176.094 -0.084 0.000 1.061 89 V CA 1.970 64.218 62.300 -0.086 0.000 1.064 89 V CB -0.597 31.172 31.823 -0.089 0.000 0.670 89 V HN 0.358 nan 8.190 nan 0.000 0.461 90 A N 1.025 123.788 122.820 -0.095 0.000 1.872 90 A HA -0.218 4.104 4.320 0.004 0.000 0.214 90 A C 2.234 179.780 177.584 -0.063 0.000 1.187 90 A CA 1.603 53.589 52.037 -0.086 0.000 0.614 90 A CB -0.491 18.450 19.000 -0.099 0.000 0.826 90 A HN 0.743 nan 8.150 nan 0.000 0.442 91 E N -0.369 119.797 120.200 -0.057 0.000 2.204 91 E HA -0.068 4.284 4.350 0.004 0.000 0.195 91 E C 1.848 178.430 176.600 -0.030 0.000 0.990 91 E CA 1.054 57.437 56.400 -0.029 0.000 0.821 91 E CB -0.667 29.017 29.700 -0.027 0.000 0.750 91 E HN 0.425 nan 8.360 nan 0.000 0.477 92 G N 1.508 110.279 108.800 -0.048 0.000 2.421 92 G HA2 -0.233 3.730 3.960 0.004 0.000 0.216 92 G HA3 -0.233 3.730 3.960 0.004 0.000 0.216 92 G C 1.789 176.656 174.900 -0.054 0.000 1.171 92 G CA 0.435 45.504 45.100 -0.053 0.000 0.775 92 G HN 0.033 nan 8.290 nan 0.000 0.543 93 R N 0.157 120.623 120.500 -0.057 0.000 2.075 93 R HA 0.022 4.364 4.340 0.004 0.000 0.232 93 R C 2.708 178.962 176.300 -0.077 0.000 1.126 93 R CA 0.773 56.835 56.100 -0.063 0.000 0.963 93 R CB -1.237 29.029 30.300 -0.057 0.000 0.858 93 R HN 0.340 nan 8.270 nan 0.000 0.435 94 V N 1.525 121.407 119.914 -0.053 0.000 2.332 94 V HA -0.232 3.890 4.120 0.004 0.000 0.248 94 V C 2.516 178.585 176.094 -0.040 0.000 1.055 94 V CA 1.916 64.188 62.300 -0.045 0.000 1.038 94 V CB -0.824 31.019 31.823 0.033 0.000 0.651 94 V HN 0.326 nan 8.190 nan 0.000 0.450 95 A N 0.303 123.134 122.820 0.018 0.000 1.969 95 A HA -0.039 4.283 4.320 0.004 0.000 0.218 95 A C 2.370 179.978 177.584 0.041 0.000 1.169 95 A CA 1.674 53.754 52.037 0.072 0.000 0.635 95 A CB -0.959 18.057 19.000 0.027 0.000 0.810 95 A HN 0.538 nan 8.150 nan 0.000 0.445 96 G N -0.665 108.118 108.800 -0.029 0.000 2.422 96 G HA2 -0.035 3.927 3.960 0.004 0.000 0.218 96 G HA3 -0.035 3.927 3.960 0.004 0.000 0.218 96 G C 1.444 176.324 174.900 -0.033 0.000 1.140 96 G CA 1.087 46.175 45.100 -0.020 0.000 0.775 96 G HN 0.292 nan 8.290 nan 0.000 0.545 97 V N 0.652 120.444 119.914 -0.202 0.000 2.295 97 V HA -0.182 3.940 4.120 0.004 0.000 0.246 97 V C 2.562 178.519 176.094 -0.228 0.000 1.049 97 V CA 1.773 63.839 62.300 -0.390 0.000 1.024 97 V CB -0.627 30.882 31.823 -0.522 0.000 0.648 97 V HN 0.425 nan 8.190 nan 0.000 0.447 98 H N -1.378 117.640 119.070 -0.087 0.000 2.387 98 H HA -0.154 4.403 4.556 0.003 0.000 0.299 98 H C 2.134 177.438 175.328 -0.040 0.000 1.090 98 H CA 1.930 57.899 56.048 -0.133 0.000 1.332 98 H CB -0.395 29.266 29.762 -0.168 0.000 1.386 98 H HN 0.490 nan 8.280 nan 0.000 0.516 99 F N 1.516 121.469 119.950 0.006 0.000 2.075 99 F HA -0.173 4.357 4.527 0.005 0.000 0.297 99 F C 2.336 178.129 175.800 -0.012 0.000 1.113 99 F CA 1.085 59.080 58.000 -0.010 0.000 1.218 99 F CB -0.617 38.373 39.000 -0.018 0.000 0.984 99 F HN -0.034 nan 8.300 nan 0.000 0.472 100 L N -0.423 120.837 121.223 0.063 0.000 2.191 100 L HA -0.251 4.091 4.340 0.004 0.000 0.212 100 L C 2.437 179.273 176.870 -0.056 0.000 1.103 100 L CA 0.638 55.467 54.840 -0.018 0.000 0.769 100 L CB -0.603 41.514 42.059 0.097 0.000 0.908 100 L HN 0.238 nan 8.230 nan 0.000 0.438 101 M N -0.373 119.204 119.600 -0.039 0.000 2.099 101 M HA -0.197 4.285 4.480 0.004 0.000 0.262 101 M C 2.280 178.541 176.300 -0.065 0.000 1.067 101 M CA 1.644 56.932 55.300 -0.019 0.000 1.124 101 M CB -0.911 31.683 32.600 -0.010 0.000 1.353 101 M HN 0.183 nan 8.290 nan 0.000 0.410 102 K N 0.687 121.017 120.400 -0.117 0.000 2.025 102 K HA -0.179 4.144 4.320 0.004 0.000 0.207 102 K C 2.084 178.577 176.600 -0.178 0.000 1.049 102 K CA 1.319 57.524 56.287 -0.136 0.000 0.933 102 K CB -0.113 32.295 32.500 -0.153 0.000 0.714 102 K HN 0.174 nan 8.250 nan 0.000 0.438 103 K N 0.435 120.652 120.400 -0.306 0.000 2.160 103 K HA -0.146 4.176 4.320 0.004 0.000 0.206 103 K C 0.858 177.372 176.600 -0.143 0.000 1.047 103 K CA 1.529 57.638 56.287 -0.297 0.000 0.930 103 K CB 0.006 32.237 32.500 -0.448 0.000 0.720 103 K HN 0.171 nan 8.250 nan 0.000 0.450 104 N N 0.857 119.499 118.700 -0.097 0.000 2.251 104 N HA 0.014 4.756 4.740 0.004 0.000 0.217 104 N C -0.755 174.742 175.510 -0.021 0.000 1.124 104 N CA 0.089 53.115 53.050 -0.040 0.000 0.843 104 N CB 0.810 39.291 38.487 -0.010 0.000 1.024 104 N HN 0.059 nan 8.380 nan 0.000 0.501 105 K N 0.554 120.933 120.400 -0.035 0.000 3.071 105 K HA -0.181 4.141 4.320 0.004 0.000 0.262 105 K C -0.166 176.444 176.600 0.017 0.000 0.977 105 K CA 0.631 56.912 56.287 -0.011 0.000 0.721 105 K CB -2.094 30.405 32.500 -0.002 0.000 1.293 105 K HN 0.436 nan 8.250 nan 0.000 0.475 106 I N 1.001 121.578 120.570 0.012 0.000 2.396 106 I HA 0.055 4.227 4.170 0.004 0.000 0.292 106 I C 0.891 177.023 176.117 0.025 0.000 0.999 106 I CA -0.389 60.929 61.300 0.029 0.000 1.310 106 I CB 1.251 39.272 38.000 0.034 0.000 1.404 106 I HN -0.093 nan 8.210 nan 0.000 0.496 107 T N 5.865 120.437 114.554 0.030 0.000 2.794 107 T HA 0.154 4.506 4.350 0.004 0.000 0.296 107 T C -0.037 174.650 174.700 -0.022 0.000 0.949 107 T CA -0.405 61.706 62.100 0.019 0.000 1.101 107 T CB 0.236 69.153 68.868 0.082 0.000 0.905 107 T HN 0.471 nan 8.240 nan 0.000 0.516 108 E N 2.818 122.999 120.200 -0.032 0.000 2.200 108 E HA 0.359 4.711 4.350 0.004 0.000 0.283 108 E C -0.426 176.073 176.600 -0.168 0.000 1.015 108 E CA -0.348 56.016 56.400 -0.059 0.000 0.819 108 E CB 1.165 30.713 29.700 -0.252 0.000 1.081 108 E HN 0.526 nan 8.360 nan 0.000 0.397 109 I N 3.990 124.488 120.570 -0.119 0.000 2.390 109 I HA 0.131 4.303 4.170 0.004 0.000 0.283 109 I C -0.318 175.734 176.117 -0.108 0.000 1.016 109 I CA -0.695 60.531 61.300 -0.123 0.000 1.151 109 I CB 0.815 38.769 38.000 -0.076 0.000 1.293 109 I HN 0.417 nan 8.210 nan 0.000 0.458 110 H N 6.023 125.217 119.070 0.206 0.000 2.982 110 H HA 0.519 5.077 4.556 0.004 0.000 0.261 110 H C 0.415 175.819 175.328 0.126 0.000 1.603 110 H CA -0.072 56.110 56.048 0.223 0.000 1.398 110 H CB 0.463 30.351 29.762 0.209 0.000 1.693 110 H HN 0.868 nan 8.280 nan 0.000 0.535 111 G N 0.973 109.861 108.800 0.145 0.000 2.489 111 G HA2 0.183 4.145 3.960 0.004 0.000 0.305 111 G HA3 0.183 4.145 3.960 0.004 0.000 0.305 111 G C -2.186 172.759 174.900 0.075 0.000 1.311 111 G CA -0.826 44.342 45.100 0.112 0.000 0.813 111 G HN 0.304 nan 8.290 nan 0.000 0.480 112 Y N 0.553 120.826 120.300 -0.045 0.000 2.342 112 Y HA 0.618 5.170 4.550 0.004 0.000 0.334 112 Y C 0.538 176.380 175.900 -0.097 0.000 1.067 112 Y CA -0.029 58.019 58.100 -0.087 0.000 1.128 112 Y CB 1.848 40.271 38.460 -0.061 0.000 1.200 112 Y HN 0.709 nan 8.280 nan 0.000 0.464 113 G N 3.003 111.432 108.800 -0.619 0.000 2.356 113 G HA2 0.532 4.494 3.960 0.004 0.000 0.322 113 G HA3 0.532 4.494 3.960 0.004 0.000 0.322 113 G C -1.286 173.335 174.900 -0.465 0.000 1.125 113 G CA -0.558 44.265 45.100 -0.462 0.000 0.885 113 G HN 0.592 nan 8.290 nan 0.000 0.467 114 T N 1.988 116.425 114.554 -0.194 0.000 2.879 114 T HA 0.354 4.706 4.350 0.004 0.000 0.290 114 T C -0.393 174.297 174.700 -0.017 0.000 0.993 114 T CA -0.255 61.826 62.100 -0.032 0.000 0.975 114 T CB 0.847 69.802 68.868 0.146 0.000 0.981 114 T HN 0.324 nan 8.240 nan 0.000 0.439 115 F N 1.724 121.774 119.950 0.167 0.000 2.529 115 F HA 0.400 4.928 4.527 0.003 0.000 0.365 115 F C 1.366 177.238 175.800 0.120 0.000 1.102 115 F CA -0.295 57.802 58.000 0.162 0.000 1.271 115 F CB 0.766 39.862 39.000 0.160 0.000 1.120 115 F HN 0.747 nan 8.300 nan 0.000 0.579 116 A N 1.301 124.316 122.820 0.326 0.000 2.070 116 A HA 0.182 4.504 4.320 0.004 0.000 0.202 116 A C 0.157 177.835 177.584 0.156 0.000 1.277 116 A CA 0.399 52.551 52.037 0.191 0.000 0.872 116 A CB 0.140 19.226 19.000 0.142 0.000 0.933 116 A HN 0.653 nan 8.150 nan 0.000 0.475 117 D N -3.225 117.282 120.400 0.177 0.000 2.781 117 D HA 0.648 5.290 4.640 0.004 0.000 0.295 117 D C 0.618 176.975 176.300 0.095 0.000 1.143 117 D CA 0.293 54.350 54.000 0.096 0.000 1.076 117 D CB 1.522 42.346 40.800 0.041 0.000 1.444 117 D HN 0.003 nan 8.370 nan 0.000 0.567 118 A N -0.101 122.750 122.820 0.052 0.000 2.208 118 A HA 0.092 4.414 4.320 0.004 0.000 0.209 118 A C 0.634 178.321 177.584 0.172 0.000 1.161 118 A CA 0.769 52.861 52.037 0.091 0.000 0.782 118 A CB -0.320 18.766 19.000 0.144 0.000 0.816 118 A HN 0.451 nan 8.150 nan 0.000 0.477 119 N N -1.486 117.129 118.700 -0.142 0.000 2.142 119 N HA 0.137 4.879 4.740 0.004 0.000 0.233 119 N C -1.041 173.890 175.510 -0.964 0.000 1.335 119 N CA 0.123 52.678 53.050 -0.825 0.000 0.837 119 N CB 1.205 39.459 38.487 -0.390 0.000 1.238 119 N HN 0.083 nan 8.380 nan 0.000 0.501 120 T N 0.696 115.078 114.554 -0.287 0.000 2.848 120 T HA 0.511 4.864 4.350 0.004 0.000 0.285 120 T C -1.350 173.548 174.700 0.330 0.000 0.995 120 T CA -0.436 61.670 62.100 0.009 0.000 0.970 120 T CB 2.062 70.956 68.868 0.044 0.000 0.976 120 T HN -0.081 nan 8.240 nan 0.000 0.441 121 L N 3.724 125.154 121.223 0.345 0.000 2.341 121 L HA 0.674 5.016 4.340 0.004 0.000 0.278 121 L C -1.625 175.324 176.870 0.131 0.000 1.005 121 L CA -0.870 54.125 54.840 0.258 0.000 0.818 121 L CB 1.208 43.395 42.059 0.214 0.000 1.259 121 L HN 0.431 nan 8.230 nan 0.000 0.418 122 L N 5.894 127.166 121.223 0.082 0.000 2.272 122 L HA 0.539 4.881 4.340 0.004 0.000 0.289 122 L C -0.511 176.384 176.870 0.042 0.000 1.032 122 L CA -0.225 54.659 54.840 0.073 0.000 0.810 122 L CB 1.581 43.692 42.059 0.088 0.000 1.205 122 L HN 0.297 nan 8.230 nan 0.000 0.422 123 V N 2.916 122.859 119.914 0.048 0.000 2.417 123 V HA 0.369 4.491 4.120 0.004 0.000 0.291 123 V C -0.378 175.758 176.094 0.070 0.000 1.024 123 V CA -0.837 61.487 62.300 0.040 0.000 0.861 123 V CB 1.792 33.630 31.823 0.024 0.000 0.985 123 V HN 0.566 nan 8.190 nan 0.000 0.436 124 D N 5.315 125.774 120.400 0.098 0.000 2.456 124 D HA 0.348 4.990 4.640 0.004 0.000 0.219 124 D C 0.083 176.440 176.300 0.094 0.000 1.126 124 D CA -0.054 54.004 54.000 0.096 0.000 0.890 124 D CB 1.363 42.228 40.800 0.108 0.000 1.025 124 D HN 0.368 nan 8.370 nan 0.000 0.511 125 L N 2.361 123.633 121.223 0.081 0.000 2.483 125 L HA 0.008 4.350 4.340 0.004 0.000 0.276 125 L C 1.802 178.725 176.870 0.087 0.000 1.213 125 L CA -0.423 54.472 54.840 0.092 0.000 0.843 125 L CB 0.383 42.493 42.059 0.086 0.000 1.107 125 L HN 0.182 nan 8.230 nan 0.000 0.487 126 N N 1.555 120.320 118.700 0.108 0.000 2.289 126 N HA -0.169 4.573 4.740 0.004 0.000 0.184 126 N C 1.125 176.669 175.510 0.057 0.000 1.016 126 N CA 1.268 54.368 53.050 0.084 0.000 0.872 126 N CB -0.304 38.246 38.487 0.105 0.000 0.973 126 N HN 0.695 nan 8.380 nan 0.000 0.433 127 D N -1.398 119.039 120.400 0.061 0.000 2.371 127 D HA 0.088 4.730 4.640 0.004 0.000 0.221 127 D C 1.321 177.642 176.300 0.035 0.000 0.986 127 D CA 0.919 54.944 54.000 0.042 0.000 0.899 127 D CB -0.221 40.605 40.800 0.044 0.000 0.902 127 D HN 0.245 nan 8.370 nan 0.000 0.530 128 G N -1.054 107.770 108.800 0.040 0.000 2.259 128 G HA2 -0.148 3.814 3.960 0.004 0.000 0.217 128 G HA3 -0.148 3.814 3.960 0.004 0.000 0.217 128 G C 0.731 175.653 174.900 0.036 0.000 1.001 128 G CA -0.045 45.074 45.100 0.032 0.000 0.627 128 G HN 0.770 nan 8.290 nan 0.000 0.501 129 G N -0.485 108.341 108.800 0.043 0.000 2.683 129 G HA2 0.539 4.501 3.960 0.004 0.000 0.260 129 G HA3 0.539 4.501 3.960 0.004 0.000 0.260 129 G C -0.227 174.703 174.900 0.050 0.000 1.238 129 G CA 0.979 46.106 45.100 0.044 0.000 0.934 129 G HN 0.892 nan 8.290 nan 0.000 0.534 130 T N 0.385 114.969 114.554 0.050 0.000 3.011 130 T HA 0.500 4.852 4.350 0.004 0.000 0.303 130 T C -0.618 174.117 174.700 0.057 0.000 0.997 130 T CA -0.562 61.570 62.100 0.055 0.000 1.007 130 T CB 1.636 70.534 68.868 0.050 0.000 1.017 130 T HN 0.791 nan 8.240 nan 0.000 0.443 131 E N 0.995 121.233 120.200 0.064 0.000 2.392 131 E HA 0.780 5.132 4.350 0.004 0.000 0.269 131 E C -0.989 175.657 176.600 0.077 0.000 0.924 131 E CA -0.983 55.459 56.400 0.069 0.000 0.784 131 E CB 2.076 31.821 29.700 0.074 0.000 1.292 131 E HN 0.360 nan 8.360 nan 0.000 0.447 132 S N 0.586 116.337 115.700 0.085 0.000 2.578 132 S HA 0.672 5.144 4.470 0.004 0.000 0.301 132 S C -1.199 173.479 174.600 0.130 0.000 1.091 132 S CA -0.528 57.731 58.200 0.099 0.000 1.032 132 S CB 1.370 64.621 63.200 0.087 0.000 1.064 132 S HN 0.421 nan 8.310 nan 0.000 0.508 133 V N 2.860 122.872 119.914 0.162 0.000 2.851 133 V HA 0.501 4.623 4.120 0.004 0.000 0.307 133 V C -0.053 176.191 176.094 0.250 0.000 1.129 133 V CA -0.882 61.555 62.300 0.229 0.000 0.932 133 V CB 1.876 33.854 31.823 0.258 0.000 1.024 133 V HN 1.041 nan 8.190 nan 0.000 0.426 134 T N 1.025 115.729 114.554 0.250 0.000 2.944 134 T HA 0.957 5.309 4.350 0.004 0.000 0.284 134 T C -0.734 174.065 174.700 0.165 0.000 1.010 134 T CA -0.580 61.617 62.100 0.163 0.000 1.025 134 T CB 1.959 71.000 68.868 0.288 0.000 1.079 134 T HN 1.080 nan 8.240 nan 0.000 0.516 135 F N -1.612 118.415 119.950 0.128 0.000 2.719 135 F HA 0.578 5.107 4.527 0.002 0.000 0.309 135 F C -0.427 175.465 175.800 0.154 0.000 1.138 135 F CA -1.341 56.611 58.000 -0.079 0.000 0.943 135 F CB 0.603 39.637 39.000 0.057 0.000 1.304 135 F HN 0.425 nan 8.300 nan 0.000 0.445 136 D N 0.009 120.631 120.400 0.369 0.000 2.301 136 D HA 0.108 4.750 4.640 0.004 0.000 0.206 136 D C -0.399 176.197 176.300 0.494 0.000 0.979 136 D CA 0.910 55.117 54.000 0.345 0.000 0.874 136 D CB 0.294 41.251 40.800 0.262 0.000 0.968 136 D HN 0.453 nan 8.370 nan 0.000 0.510 137 N N -0.100 118.919 118.700 0.531 0.000 2.242 137 N HA 0.568 5.310 4.740 0.004 0.000 0.292 137 N C -1.299 174.306 175.510 0.158 0.000 1.125 137 N CA -0.412 52.892 53.050 0.423 0.000 0.783 137 N CB 2.985 41.613 38.487 0.236 0.000 1.558 137 N HN -0.116 nan 8.380 nan 0.000 0.472 138 A N 1.474 124.303 122.820 0.014 0.000 2.449 138 A HA 0.733 5.055 4.320 0.004 0.000 0.302 138 A C -1.004 176.549 177.584 -0.051 0.000 1.048 138 A CA -0.576 51.282 52.037 -0.299 0.000 0.708 138 A CB 1.055 19.625 19.000 -0.717 0.000 1.274 138 A HN 0.588 nan 8.150 nan 0.000 0.410 139 I N 2.731 123.246 120.570 -0.092 0.000 2.389 139 I HA 0.340 4.512 4.170 0.004 0.000 0.288 139 I C -0.780 175.324 176.117 -0.022 0.000 0.999 139 I CA -0.291 60.998 61.300 -0.018 0.000 1.129 139 I CB 1.613 39.567 38.000 -0.077 0.000 1.288 139 I HN 0.495 nan 8.210 nan 0.000 0.444 140 I N 6.170 126.766 120.570 0.044 0.000 2.291 140 I HA 0.373 4.545 4.170 0.004 0.000 0.290 140 I C 0.511 176.626 176.117 -0.004 0.000 1.050 140 I CA -0.054 61.271 61.300 0.041 0.000 1.245 140 I CB 1.206 39.299 38.000 0.155 0.000 1.405 140 I HN 0.667 nan 8.210 nan 0.000 0.478 141 A N 3.814 126.591 122.820 -0.072 0.000 3.214 141 A HA 0.286 4.608 4.320 0.004 0.000 0.304 141 A C 0.931 178.449 177.584 -0.111 0.000 0.969 141 A CA -0.407 51.585 52.037 -0.075 0.000 0.986 141 A CB -0.369 18.579 19.000 -0.087 0.000 1.073 141 A HN 0.732 nan 8.150 nan 0.000 0.487 142 T N -2.420 112.067 114.554 -0.111 0.000 3.169 142 T HA 0.427 4.780 4.350 0.004 0.000 0.250 142 T C 1.276 175.949 174.700 -0.046 0.000 1.111 142 T CA 0.792 62.798 62.100 -0.156 0.000 1.010 142 T CB -0.458 68.237 68.868 -0.288 0.000 0.984 142 T HN 1.934 nan 8.240 nan 0.000 0.537 143 G N 1.835 110.628 108.800 -0.012 0.000 2.598 143 G HA2 -0.121 3.841 3.960 0.004 0.000 0.269 143 G HA3 -0.121 3.841 3.960 0.004 0.000 0.269 143 G C -0.038 174.907 174.900 0.074 0.000 1.289 143 G CA 0.070 45.184 45.100 0.024 0.000 0.926 143 G HN 1.563 nan 8.290 nan 0.000 0.567 144 S N -2.093 113.674 115.700 0.111 0.000 2.704 144 S HA 0.902 5.374 4.470 0.004 0.000 0.296 144 S C -0.378 174.378 174.600 0.259 0.000 1.138 144 S CA 0.385 58.691 58.200 0.177 0.000 0.875 144 S CB 2.176 65.498 63.200 0.203 0.000 1.151 144 S HN 1.596 nan 8.310 nan 0.000 0.500 145 S N 0.139 116.008 115.700 0.282 0.000 2.671 145 S HA 0.672 5.144 4.470 0.004 0.000 0.299 145 S C -0.738 174.016 174.600 0.257 0.000 1.116 145 S CA -0.760 57.618 58.200 0.297 0.000 0.912 145 S CB 1.618 64.919 63.200 0.169 0.000 1.130 145 S HN 0.819 nan 8.310 nan 0.000 0.501 146 T N 2.363 117.007 114.554 0.150 0.000 2.888 146 T HA 0.158 4.510 4.350 0.004 0.000 0.301 146 T C 0.238 174.819 174.700 -0.199 0.000 1.001 146 T CA 0.248 62.212 62.100 -0.227 0.000 1.147 146 T CB -0.043 68.750 68.868 -0.125 0.000 0.931 146 T HN 0.420 nan 8.240 nan 0.000 0.541 147 R N 4.056 124.373 120.500 -0.305 0.000 2.196 147 R HA 0.350 4.692 4.340 0.004 0.000 0.340 147 R C -0.288 175.915 176.300 -0.162 0.000 1.043 147 R CA -0.529 55.469 56.100 -0.170 0.000 0.883 147 R CB 0.018 30.234 30.300 -0.141 0.000 1.078 147 R HN 0.590 nan 8.270 nan 0.000 0.462 148 L N 4.044 125.200 121.223 -0.111 0.000 2.439 148 L HA 0.161 4.503 4.340 0.004 0.000 0.269 148 L C 0.285 177.102 176.870 -0.087 0.000 1.179 148 L CA -0.658 54.125 54.840 -0.095 0.000 0.828 148 L CB 1.040 43.058 42.059 -0.069 0.000 1.106 148 L HN 0.362 nan 8.230 nan 0.000 0.467 149 V N 3.668 123.533 119.914 -0.081 0.000 2.599 149 V HA 0.007 4.129 4.120 0.004 0.000 0.300 149 V C -1.825 174.228 176.094 -0.070 0.000 1.034 149 V CA -0.939 61.314 62.300 -0.078 0.000 1.115 149 V CB 0.419 32.205 31.823 -0.063 0.000 0.934 149 V HN 0.656 nan 8.190 nan 0.000 0.485 150 P HA 0.043 nan 4.420 nan 0.000 0.257 150 P C 0.943 178.213 177.300 -0.049 0.000 1.162 150 P CA 1.788 64.849 63.100 -0.065 0.000 0.762 150 P CB 0.134 31.788 31.700 -0.078 0.000 0.753 151 G N 1.781 110.556 108.800 -0.040 0.000 2.205 151 G HA2 -0.244 3.718 3.960 0.004 0.000 0.261 151 G HA3 -0.244 3.718 3.960 0.004 0.000 0.261 151 G C 0.429 175.311 174.900 -0.030 0.000 0.980 151 G CA 0.504 45.585 45.100 -0.032 0.000 0.632 151 G HN 0.806 nan 8.290 nan 0.000 0.533 152 T N -1.471 113.062 114.554 -0.035 0.000 2.923 152 T HA 0.836 5.188 4.350 0.004 0.000 0.281 152 T C 0.189 174.868 174.700 -0.034 0.000 0.995 152 T CA 0.645 62.725 62.100 -0.033 0.000 0.985 152 T CB 2.198 71.044 68.868 -0.036 0.000 1.114 152 T HN 1.704 nan 8.240 nan 0.000 0.548 153 S N -0.253 115.427 115.700 -0.032 0.000 2.638 153 S HA 0.656 5.128 4.470 0.004 0.000 0.274 153 S C -0.852 173.728 174.600 -0.034 0.000 1.157 153 S CA -1.179 57.002 58.200 -0.033 0.000 0.826 153 S CB 0.625 63.809 63.200 -0.027 0.000 1.139 153 S HN 0.777 nan 8.310 nan 0.000 0.474 154 L N 2.037 123.238 121.223 -0.036 0.000 2.439 154 L HA 0.759 5.101 4.340 0.004 0.000 0.261 154 L C 0.557 177.408 176.870 -0.031 0.000 1.153 154 L CA -0.136 54.682 54.840 -0.038 0.000 0.808 154 L CB 1.277 43.312 42.059 -0.042 0.000 1.126 154 L HN 1.128 nan 8.230 nan 0.000 0.460 155 S N -0.314 115.368 115.700 -0.031 0.000 2.694 155 S HA 0.457 4.929 4.470 0.004 0.000 0.273 155 S C 0.380 174.965 174.600 -0.025 0.000 1.180 155 S CA -0.247 57.937 58.200 -0.026 0.000 0.864 155 S CB 0.873 64.060 63.200 -0.022 0.000 1.198 155 S HN 0.620 nan 8.310 nan 0.000 0.499 156 A N 1.505 124.312 122.820 -0.021 0.000 1.915 156 A HA -0.149 4.174 4.320 0.004 0.000 0.220 156 A C 1.491 179.062 177.584 -0.022 0.000 1.198 156 A CA 2.201 54.227 52.037 -0.020 0.000 0.647 156 A CB -1.107 17.884 19.000 -0.016 0.000 0.825 156 A HN 0.772 nan 8.150 nan 0.000 0.456 157 N N -1.205 117.481 118.700 -0.023 0.000 2.184 157 N HA 0.175 4.917 4.740 0.004 0.000 0.206 157 N C -0.732 174.759 175.510 -0.031 0.000 1.151 157 N CA 0.252 53.286 53.050 -0.025 0.000 0.878 157 N CB 1.294 39.769 38.487 -0.021 0.000 1.014 157 N HN 0.205 nan 8.380 nan 0.000 0.512 158 V N 2.476 122.370 119.914 -0.034 0.000 2.284 158 V HA 0.311 4.433 4.120 0.004 0.000 0.274 158 V C 0.411 176.476 176.094 -0.049 0.000 1.023 158 V CA -0.772 61.504 62.300 -0.040 0.000 0.808 158 V CB 1.006 32.807 31.823 -0.035 0.000 1.035 158 V HN -0.048 nan 8.190 nan 0.000 0.445 159 V N 2.011 121.888 119.914 -0.061 0.000 3.234 159 V HA 0.906 5.028 4.120 0.004 0.000 0.317 159 V C 0.338 176.377 176.094 -0.091 0.000 1.147 159 V CA -0.298 61.958 62.300 -0.073 0.000 1.037 159 V CB 1.997 33.778 31.823 -0.070 0.000 1.148 159 V HN 0.723 nan 8.190 nan 0.000 0.455 160 T N -1.262 113.226 114.554 -0.109 0.000 2.910 160 T HA 0.426 4.778 4.350 0.004 0.000 0.279 160 T C 0.853 175.474 174.700 -0.131 0.000 0.989 160 T CA 0.329 62.360 62.100 -0.115 0.000 0.968 160 T CB 0.860 69.619 68.868 -0.182 0.000 1.135 160 T HN 1.135 nan 8.240 nan 0.000 0.562 161 Y N -0.700 119.616 120.300 0.027 0.000 2.256 161 Y HA -0.013 4.539 4.550 0.004 0.000 0.288 161 Y C 2.297 178.298 175.900 0.168 0.000 1.155 161 Y CA 1.446 59.580 58.100 0.056 0.000 1.203 161 Y CB -0.788 37.847 38.460 0.292 0.000 0.980 161 Y HN 0.830 nan 8.280 nan 0.000 0.530 162 E N 0.720 120.560 120.200 -0.599 0.000 2.012 162 E HA -0.257 4.095 4.350 0.004 0.000 0.197 162 E C 1.909 178.503 176.600 -0.010 0.000 1.007 162 E CA 1.906 58.138 56.400 -0.280 0.000 0.816 162 E CB -0.068 29.406 29.700 -0.377 0.000 0.762 162 E HN 0.590 nan 8.360 nan 0.000 0.451 163 E N 0.192 120.361 120.200 -0.051 0.000 2.058 163 E HA -0.259 4.093 4.350 0.004 0.000 0.194 163 E C 2.006 178.637 176.600 0.051 0.000 0.997 163 E CA 1.547 57.950 56.400 0.005 0.000 0.801 163 E CB -0.196 29.488 29.700 -0.028 0.000 0.746 163 E HN 0.174 nan 8.360 nan 0.000 0.450 164 Q N 0.505 120.329 119.800 0.040 0.000 2.030 164 Q HA -0.089 4.253 4.340 0.004 0.000 0.204 164 Q C 2.058 178.225 176.000 0.278 0.000 0.986 164 Q CA 1.463 57.320 55.803 0.090 0.000 0.843 164 Q CB -0.385 28.308 28.738 -0.075 0.000 0.904 164 Q HN 0.439 nan 8.270 nan 0.000 0.420 165 I N -0.510 120.305 120.570 0.409 0.000 2.614 165 I HA -0.131 4.041 4.170 0.004 0.000 0.258 165 I C 0.958 177.303 176.117 0.380 0.000 1.189 165 I CA 0.631 62.207 61.300 0.460 0.000 1.462 165 I CB 0.220 38.513 38.000 0.489 0.000 1.092 165 I HN 0.217 nan 8.210 nan 0.000 0.442 166 L N -0.313 121.089 121.223 0.300 0.000 2.611 166 L HA 0.120 4.462 4.340 0.004 0.000 0.229 166 L C 0.888 177.879 176.870 0.202 0.000 1.137 166 L CA -0.113 54.927 54.840 0.332 0.000 0.901 166 L CB -0.113 42.079 42.059 0.222 0.000 1.098 166 L HN 0.070 nan 8.230 nan 0.000 0.456 167 S N 0.120 115.880 115.700 0.100 0.000 2.452 167 S HA 0.196 4.668 4.470 0.004 0.000 0.284 167 S C 1.063 175.470 174.600 -0.321 0.000 1.171 167 S CA -0.557 57.593 58.200 -0.084 0.000 1.064 167 S CB 1.242 64.438 63.200 -0.006 0.000 0.967 167 S HN 0.298 nan 8.310 nan 0.000 0.484 168 R N 2.770 122.887 120.500 -0.637 0.000 2.161 168 R HA 0.099 4.441 4.340 0.004 0.000 0.213 168 R C -0.333 175.873 176.300 -0.156 0.000 1.055 168 R CA 0.810 56.442 56.100 -0.780 0.000 0.996 168 R CB 0.169 30.000 30.300 -0.781 0.000 0.901 168 R HN 0.571 nan 8.270 nan 0.000 0.456 169 E N 0.234 120.368 120.200 -0.110 0.000 2.242 169 E HA 0.310 4.662 4.350 0.004 0.000 0.275 169 E C -0.980 175.584 176.600 -0.060 0.000 1.002 169 E CA -0.314 56.064 56.400 -0.037 0.000 0.841 169 E CB 1.719 31.394 29.700 -0.042 0.000 1.109 169 E HN 0.102 nan 8.360 nan 0.000 0.394 170 L N 3.192 124.362 121.223 -0.088 0.000 2.330 170 L HA 0.575 4.918 4.340 0.004 0.000 0.271 170 L C -1.857 174.963 176.870 -0.083 0.000 1.013 170 L CA -1.944 52.801 54.840 -0.157 0.000 0.816 170 L CB 1.323 43.204 42.059 -0.296 0.000 1.287 170 L HN 0.492 nan 8.230 nan 0.000 0.435 171 P HA 0.189 nan 4.420 nan 0.000 0.279 171 P C -0.356 176.925 177.300 -0.032 0.000 1.276 171 P CA -0.656 62.419 63.100 -0.041 0.000 0.801 171 P CB 1.597 33.276 31.700 -0.035 0.000 1.127 172 K N -0.311 120.078 120.400 -0.018 0.000 2.243 172 K HA 0.054 4.376 4.320 0.004 0.000 0.201 172 K C 0.485 177.081 176.600 -0.007 0.000 1.051 172 K CA 0.574 56.855 56.287 -0.010 0.000 0.970 172 K CB 0.139 32.636 32.500 -0.004 0.000 0.755 172 K HN 0.630 nan 8.250 nan 0.000 0.465 173 S N -0.669 115.027 115.700 -0.008 0.000 2.570 173 S HA 0.588 5.060 4.470 0.004 0.000 0.270 173 S C -0.932 173.667 174.600 -0.003 0.000 1.149 173 S CA -1.040 57.159 58.200 -0.002 0.000 0.837 173 S CB 1.895 65.097 63.200 0.002 0.000 1.124 173 S HN 0.176 nan 8.310 nan 0.000 0.465 174 I N 0.683 121.256 120.570 0.006 0.000 2.908 174 I HA 0.592 4.764 4.170 0.004 0.000 0.300 174 I C -2.096 174.031 176.117 0.016 0.000 1.385 174 I CA -1.263 60.040 61.300 0.005 0.000 1.004 174 I CB 1.814 39.817 38.000 0.004 0.000 1.309 174 I HN 0.860 nan 8.210 nan 0.000 0.449 175 I N 6.772 127.348 120.570 0.009 0.000 2.465 175 I HA 0.472 4.644 4.170 0.004 0.000 0.291 175 I C -0.911 175.214 176.117 0.012 0.000 1.014 175 I CA -0.615 60.695 61.300 0.017 0.000 1.093 175 I CB 2.026 40.033 38.000 0.012 0.000 1.267 175 I HN 0.325 nan 8.210 nan 0.000 0.431 176 I N 5.134 125.722 120.570 0.030 0.000 2.406 176 I HA 0.465 4.637 4.170 0.004 0.000 0.290 176 I C 0.168 176.304 176.117 0.031 0.000 0.999 176 I CA -0.598 60.718 61.300 0.027 0.000 1.124 176 I CB 1.942 39.980 38.000 0.063 0.000 1.289 176 I HN 0.595 nan 8.210 nan 0.000 0.441 177 A N 5.315 128.144 122.820 0.015 0.000 2.391 177 A HA 0.749 5.071 4.320 0.004 0.000 0.316 177 A C 0.390 177.991 177.584 0.029 0.000 1.381 177 A CA -0.124 51.924 52.037 0.018 0.000 0.998 177 A CB -0.085 18.912 19.000 -0.004 0.000 1.147 177 A HN 1.069 nan 8.150 nan 0.000 0.545 178 G N 0.816 109.646 108.800 0.050 0.000 3.313 178 G HA2 0.415 4.377 3.960 0.004 0.000 0.659 178 G HA3 0.415 4.377 3.960 0.004 0.000 0.659 178 G C -0.055 174.887 174.900 0.070 0.000 1.286 178 G CA -0.253 44.885 45.100 0.063 0.000 1.077 178 G HN 1.870 nan 8.290 nan 0.000 0.551 179 A N 1.554 124.408 122.820 0.056 0.000 2.797 179 A HA 0.734 5.056 4.320 0.004 0.000 0.287 179 A C 1.409 179.008 177.584 0.025 0.000 1.369 179 A CA 1.051 53.102 52.037 0.024 0.000 0.968 179 A CB -0.267 18.729 19.000 -0.007 0.000 1.069 179 A HN 1.984 nan 8.150 nan 0.000 0.571 180 G N -1.956 106.887 108.800 0.071 0.000 2.588 180 G HA2 0.446 4.408 3.960 0.004 0.000 0.281 180 G HA3 0.446 4.408 3.960 0.004 0.000 0.281 180 G C 1.186 176.138 174.900 0.087 0.000 1.236 180 G CA 0.064 45.214 45.100 0.084 0.000 0.969 180 G HN 0.578 nan 8.290 nan 0.000 0.504 181 A N -0.478 122.396 122.820 0.089 0.000 1.892 181 A HA -0.105 4.217 4.320 0.004 0.000 0.218 181 A C 2.386 180.060 177.584 0.150 0.000 1.188 181 A CA 1.717 53.811 52.037 0.095 0.000 0.631 181 A CB -0.595 18.460 19.000 0.092 0.000 0.822 181 A HN 0.578 nan 8.150 nan 0.000 0.447 182 I N -0.410 120.268 120.570 0.180 0.000 2.118 182 I HA -0.264 3.908 4.170 0.004 0.000 0.241 182 I C 2.744 179.105 176.117 0.407 0.000 1.070 182 I CA 1.368 62.829 61.300 0.269 0.000 1.327 182 I CB -0.813 37.362 38.000 0.292 0.000 1.034 182 I HN 0.417 nan 8.210 nan 0.000 0.405 183 G N 0.662 109.652 108.800 0.316 0.000 2.421 183 G HA2 -0.220 3.742 3.960 0.004 0.000 0.216 183 G HA3 -0.220 3.742 3.960 0.004 0.000 0.216 183 G C 1.662 176.742 174.900 0.300 0.000 1.171 183 G CA 0.482 45.759 45.100 0.294 0.000 0.775 183 G HN 0.124 nan 8.290 nan 0.000 0.543 184 M N 0.672 120.393 119.600 0.200 0.000 2.108 184 M HA -0.043 4.439 4.480 0.004 0.000 0.261 184 M C 2.380 178.918 176.300 0.396 0.000 1.066 184 M CA 1.167 56.571 55.300 0.174 0.000 1.107 184 M CB -1.085 31.479 32.600 -0.060 0.000 1.356 184 M HN 0.400 nan 8.290 nan 0.000 0.406 185 E N -0.564 119.822 120.200 0.310 0.000 2.077 185 E HA -0.165 4.187 4.350 0.004 0.000 0.193 185 E C 1.952 178.712 176.600 0.266 0.000 0.989 185 E CA 1.096 57.657 56.400 0.267 0.000 0.800 185 E CB -0.237 29.536 29.700 0.122 0.000 0.746 185 E HN 0.384 nan 8.360 nan 0.000 0.452 186 F N 0.796 120.888 119.950 0.238 0.000 2.171 186 F HA -0.089 4.440 4.527 0.004 0.000 0.300 186 F C 2.479 178.402 175.800 0.204 0.000 1.090 186 F CA 1.231 59.352 58.000 0.201 0.000 1.293 186 F CB -0.469 38.630 39.000 0.166 0.000 1.013 186 F HN 0.075 nan 8.300 nan 0.000 0.486 187 G N -1.402 107.666 108.800 0.447 0.000 2.422 187 G HA2 -0.336 3.626 3.960 0.004 0.000 0.218 187 G HA3 -0.336 3.626 3.960 0.004 0.000 0.218 187 G C 1.499 176.578 174.900 0.299 0.000 1.146 187 G CA 0.832 46.157 45.100 0.376 0.000 0.769 187 G HN 0.383 nan 8.290 nan 0.000 0.547 188 Y N 1.275 121.707 120.300 0.220 0.000 2.114 188 Y HA -0.149 4.403 4.550 0.004 0.000 0.284 188 Y C 2.889 178.805 175.900 0.027 0.000 1.143 188 Y CA 1.743 59.843 58.100 0.000 0.000 1.135 188 Y CB -0.474 38.020 38.460 0.058 0.000 0.980 188 Y HN 0.039 nan 8.280 nan 0.000 0.499 189 V N 0.736 120.745 119.914 0.159 0.000 2.233 189 V HA -0.367 3.755 4.120 0.004 0.000 0.247 189 V C 2.525 178.682 176.094 0.104 0.000 1.050 189 V CA 2.289 64.665 62.300 0.126 0.000 1.010 189 V CB -1.087 30.834 31.823 0.164 0.000 0.637 189 V HN 0.462 nan 8.190 nan 0.000 0.444 190 L N -0.256 121.019 121.223 0.088 0.000 2.042 190 L HA -0.238 4.104 4.340 0.004 0.000 0.210 190 L C 2.626 179.501 176.870 0.008 0.000 1.076 190 L CA 1.956 56.816 54.840 0.034 0.000 0.749 190 L CB -0.740 41.359 42.059 0.066 0.000 0.893 190 L HN 0.305 nan 8.230 nan 0.000 0.432 191 K N 0.671 121.048 120.400 -0.038 0.000 2.026 191 K HA -0.153 4.169 4.320 0.004 0.000 0.208 191 K C 1.863 178.352 176.600 -0.185 0.000 1.048 191 K CA 1.446 57.669 56.287 -0.106 0.000 0.929 191 K CB -0.283 32.128 32.500 -0.148 0.000 0.713 191 K HN 0.187 nan 8.250 nan 0.000 0.439 192 N N -0.449 118.074 118.700 -0.295 0.000 2.364 192 N HA -0.155 4.587 4.740 0.004 0.000 0.183 192 N C 0.534 175.833 175.510 -0.353 0.000 1.022 192 N CA 0.956 53.763 53.050 -0.404 0.000 0.883 192 N CB -0.052 38.103 38.487 -0.554 0.000 0.965 192 N HN 0.284 nan 8.380 nan 0.000 0.438 193 Y N -0.023 120.171 120.300 -0.177 0.000 2.537 193 Y HA 0.252 4.804 4.550 0.003 0.000 0.303 193 Y C 1.464 177.314 175.900 -0.084 0.000 1.176 193 Y CA -0.018 58.018 58.100 -0.107 0.000 1.273 193 Y CB 0.067 38.466 38.460 -0.101 0.000 1.110 193 Y HN 0.052 nan 8.280 nan 0.000 0.518 194 G N 0.171 108.963 108.800 -0.014 0.000 2.147 194 G HA2 -0.250 3.712 3.960 0.004 0.000 0.244 194 G HA3 -0.250 3.712 3.960 0.004 0.000 0.244 194 G C -0.290 174.608 174.900 -0.002 0.000 1.005 194 G CA 0.212 45.306 45.100 -0.009 0.000 0.713 194 G HN 0.139 nan 8.290 nan 0.000 0.515 195 V N 0.863 120.773 119.914 -0.008 0.000 2.481 195 V HA 0.359 4.481 4.120 0.004 0.000 0.286 195 V C 0.343 176.435 176.094 -0.004 0.000 1.042 195 V CA -1.078 61.216 62.300 -0.010 0.000 0.928 195 V CB 1.668 33.479 31.823 -0.020 0.000 0.986 195 V HN 0.266 nan 8.190 nan 0.000 0.462 196 D N 3.128 123.528 120.400 0.001 0.000 2.401 196 D HA 0.246 4.889 4.640 0.004 0.000 0.254 196 D C -0.460 175.852 176.300 0.020 0.000 1.192 196 D CA 0.351 54.356 54.000 0.008 0.000 0.885 196 D CB 1.630 42.435 40.800 0.009 0.000 1.147 196 D HN 0.244 nan 8.370 nan 0.000 0.478 197 V N 2.948 122.882 119.914 0.033 0.000 2.487 197 V HA 0.367 4.489 4.120 0.004 0.000 0.298 197 V C 0.230 176.366 176.094 0.070 0.000 1.028 197 V CA -0.553 61.782 62.300 0.059 0.000 0.860 197 V CB 2.153 34.027 31.823 0.086 0.000 0.991 197 V HN 0.460 nan 8.190 nan 0.000 0.427 198 T N 6.134 120.728 114.554 0.067 0.000 2.841 198 T HA 0.665 5.018 4.350 0.004 0.000 0.285 198 T C -0.518 174.224 174.700 0.070 0.000 0.991 198 T CA -0.194 61.944 62.100 0.064 0.000 0.966 198 T CB 1.201 70.095 68.868 0.043 0.000 0.962 198 T HN 0.404 nan 8.240 nan 0.000 0.438 199 I N 3.060 123.676 120.570 0.077 0.000 2.389 199 I HA 0.453 4.625 4.170 0.004 0.000 0.288 199 I C -0.508 175.640 176.117 0.052 0.000 0.999 199 I CA -1.091 60.252 61.300 0.070 0.000 1.129 199 I CB 1.840 39.890 38.000 0.083 0.000 1.288 199 I HN 0.267 nan 8.210 nan 0.000 0.444 200 V N 5.132 125.075 119.914 0.049 0.000 2.394 200 V HA 0.396 4.518 4.120 0.004 0.000 0.282 200 V C -0.222 175.908 176.094 0.060 0.000 1.031 200 V CA -0.501 61.829 62.300 0.049 0.000 0.881 200 V CB 1.545 33.398 31.823 0.048 0.000 0.982 200 V HN 0.668 nan 8.190 nan 0.000 0.451 201 E N 3.075 123.311 120.200 0.060 0.000 2.224 201 E HA 0.358 4.710 4.350 0.004 0.000 0.265 201 E C 0.001 176.665 176.600 0.106 0.000 0.878 201 E CA -0.706 55.742 56.400 0.080 0.000 0.759 201 E CB 1.358 31.083 29.700 0.042 0.000 1.164 201 E HN 0.400 nan 8.360 nan 0.000 0.414 202 F N 5.070 125.021 119.950 0.001 0.000 2.102 202 F HA 0.074 4.603 4.527 0.003 0.000 0.298 202 F C 0.372 176.172 175.800 0.001 0.000 1.105 202 F CA 1.126 59.126 58.000 0.001 0.000 1.239 202 F CB 0.096 39.096 39.000 -0.000 0.000 0.991 202 F HN 0.459 nan 8.300 nan 0.000 0.474 203 L N 2.051 123.272 121.223 -0.004 0.000 2.473 203 L HA 0.078 4.420 4.340 0.004 0.000 0.268 203 L C -0.997 175.805 176.870 -0.114 0.000 1.215 203 L CA -1.445 53.331 54.840 -0.107 0.000 0.823 203 L CB -0.225 41.848 42.059 0.025 0.000 1.099 203 L HN -0.012 nan 8.230 nan 0.000 0.483 204 P HA -0.098 nan 4.420 nan 0.000 0.225 204 P C -0.043 177.228 177.300 -0.049 0.000 1.148 204 P CA 1.320 64.368 63.100 -0.087 0.000 0.779 204 P CB 0.323 31.973 31.700 -0.083 0.000 0.780 205 R N -0.834 119.645 120.500 -0.036 0.000 2.888 205 R HA 0.700 5.042 4.340 0.004 0.000 0.266 205 R C -0.416 175.871 176.300 -0.021 0.000 1.020 205 R CA -0.903 55.182 56.100 -0.024 0.000 0.963 205 R CB 1.406 31.694 30.300 -0.020 0.000 1.197 205 R HN -0.156 nan 8.270 nan 0.000 0.481 206 A N 1.281 124.083 122.820 -0.031 0.000 2.302 206 A HA 0.454 4.777 4.320 0.004 0.000 0.285 206 A C 0.259 177.817 177.584 -0.043 0.000 1.105 206 A CA -0.551 51.455 52.037 -0.050 0.000 0.816 206 A CB 0.080 19.018 19.000 -0.103 0.000 1.067 206 A HN 0.859 nan 8.150 nan 0.000 0.489 207 L N 0.071 121.271 121.223 -0.038 0.000 3.762 207 L HA -0.164 4.178 4.340 0.004 0.000 0.460 207 L C -1.145 175.725 176.870 0.000 0.000 1.255 207 L CA 0.092 54.922 54.840 -0.017 0.000 0.783 207 L CB -1.372 40.667 42.059 -0.034 0.000 1.600 207 L HN 0.708 nan 8.230 nan 0.000 0.862 208 P HA -0.212 nan 4.420 nan 0.000 0.219 208 P C 0.906 178.216 177.300 0.017 0.000 1.144 208 P CA 1.821 64.930 63.100 0.015 0.000 0.806 208 P CB 0.052 31.771 31.700 0.031 0.000 0.771 209 N N -1.257 117.459 118.700 0.027 0.000 2.463 209 N HA -0.019 4.723 4.740 0.004 0.000 0.181 209 N C 0.838 176.363 175.510 0.025 0.000 1.078 209 N CA 0.145 53.214 53.050 0.032 0.000 0.902 209 N CB 0.039 38.554 38.487 0.048 0.000 0.970 209 N HN 0.188 nan 8.380 nan 0.000 0.451 210 E N 0.693 120.903 120.200 0.016 0.000 2.622 210 E HA 0.030 4.382 4.350 0.004 0.000 0.255 210 E C -0.445 176.125 176.600 -0.051 0.000 1.313 210 E CA -0.188 56.220 56.400 0.013 0.000 1.011 210 E CB 0.307 30.021 29.700 0.024 0.000 1.173 210 E HN 0.116 nan 8.360 nan 0.000 0.601 211 D N -0.359 119.968 120.400 -0.122 0.000 2.345 211 D HA 0.096 4.738 4.640 0.004 0.000 0.247 211 D C 0.700 176.948 176.300 -0.086 0.000 1.108 211 D CA 0.093 53.955 54.000 -0.230 0.000 0.894 211 D CB 1.401 41.901 40.800 -0.500 0.000 1.203 211 D HN 0.355 nan 8.370 nan 0.000 0.430 212 A N 4.314 127.085 122.820 -0.081 0.000 1.958 212 A HA -0.253 4.070 4.320 0.004 0.000 0.221 212 A C 1.630 179.212 177.584 -0.004 0.000 1.178 212 A CA 1.749 53.763 52.037 -0.038 0.000 0.642 212 A CB -0.263 18.709 19.000 -0.047 0.000 0.816 212 A HN 0.669 nan 8.150 nan 0.000 0.453 213 D N -0.549 119.850 120.400 -0.003 0.000 2.178 213 D HA -0.072 4.570 4.640 0.004 0.000 0.202 213 D C 2.009 178.452 176.300 0.238 0.000 0.974 213 D CA 1.303 55.331 54.000 0.046 0.000 0.841 213 D CB -0.372 40.370 40.800 -0.096 0.000 0.953 213 D HN 0.270 nan 8.370 nan 0.000 0.478 214 V N 0.621 120.682 119.914 0.245 0.000 2.379 214 V HA -0.176 3.946 4.120 0.004 0.000 0.245 214 V C 2.446 178.598 176.094 0.096 0.000 1.044 214 V CA 1.462 63.886 62.300 0.208 0.000 1.036 214 V CB -0.475 31.421 31.823 0.121 0.000 0.664 214 V HN 0.131 nan 8.190 nan 0.000 0.453 215 S N -0.381 115.351 115.700 0.053 0.000 2.368 215 S HA -0.262 4.210 4.470 0.004 0.000 0.225 215 S C 2.010 176.630 174.600 0.032 0.000 1.030 215 S CA 1.940 60.150 58.200 0.017 0.000 0.999 215 S CB -0.300 62.899 63.200 -0.001 0.000 0.844 215 S HN 0.591 nan 8.310 nan 0.000 0.459 216 K N 1.084 121.516 120.400 0.053 0.000 2.026 216 K HA -0.187 4.135 4.320 0.004 0.000 0.208 216 K C 2.215 178.869 176.600 0.090 0.000 1.048 216 K CA 1.654 57.976 56.287 0.059 0.000 0.929 216 K CB -0.165 32.366 32.500 0.052 0.000 0.713 216 K HN 0.148 nan 8.250 nan 0.000 0.439 217 E N 0.899 121.183 120.200 0.140 0.000 2.077 217 E HA -0.182 4.170 4.350 0.004 0.000 0.193 217 E C 1.768 178.444 176.600 0.125 0.000 0.989 217 E CA 1.129 57.627 56.400 0.162 0.000 0.800 217 E CB -0.254 29.600 29.700 0.256 0.000 0.746 217 E HN 0.362 nan 8.360 nan 0.000 0.452 218 I N 0.889 121.515 120.570 0.093 0.000 2.315 218 I HA -0.153 4.019 4.170 0.004 0.000 0.248 218 I C 1.813 178.009 176.117 0.132 0.000 1.117 218 I CA 1.405 62.767 61.300 0.103 0.000 1.404 218 I CB -0.191 37.810 38.000 0.001 0.000 1.071 218 I HN 0.149 nan 8.210 nan 0.000 0.419 219 E N 0.099 120.338 120.200 0.064 0.000 2.106 219 E HA -0.276 4.076 4.350 0.004 0.000 0.192 219 E C 2.120 178.807 176.600 0.146 0.000 0.984 219 E CA 1.131 57.573 56.400 0.071 0.000 0.806 219 E CB -0.138 29.581 29.700 0.032 0.000 0.750 219 E HN 0.450 nan 8.360 nan 0.000 0.458 220 K N 1.072 121.551 120.400 0.132 0.000 2.002 220 K HA -0.213 4.109 4.320 0.004 0.000 0.209 220 K C 2.108 178.803 176.600 0.159 0.000 1.048 220 K CA 1.468 57.830 56.287 0.126 0.000 0.930 220 K CB 0.039 32.602 32.500 0.106 0.000 0.714 220 K HN 0.064 nan 8.250 nan 0.000 0.438 221 Q N -0.705 119.212 119.800 0.195 0.000 2.170 221 Q HA -0.148 4.194 4.340 0.004 0.000 0.203 221 Q C 1.989 178.116 176.000 0.212 0.000 0.976 221 Q CA 1.333 57.254 55.803 0.196 0.000 0.858 221 Q CB -0.061 28.798 28.738 0.202 0.000 0.907 221 Q HN 0.291 nan 8.270 nan 0.000 0.433 222 F N 1.049 121.052 119.950 0.088 0.000 2.259 222 F HA -0.097 4.432 4.527 0.003 0.000 0.298 222 F C 2.334 178.171 175.800 0.061 0.000 1.088 222 F CA 1.025 59.079 58.000 0.089 0.000 1.358 222 F CB -0.016 39.038 39.000 0.089 0.000 1.040 222 F HN -0.060 nan 8.300 nan 0.000 0.505 223 K N 0.247 120.779 120.400 0.220 0.000 2.155 223 K HA -0.134 4.188 4.320 0.004 0.000 0.203 223 K C 1.928 178.575 176.600 0.078 0.000 1.052 223 K CA 0.947 57.311 56.287 0.129 0.000 0.948 223 K CB 0.123 32.686 32.500 0.105 0.000 0.728 223 K HN -0.019 nan 8.250 nan 0.000 0.448 224 K N 0.969 121.415 120.400 0.077 0.000 2.155 224 K HA -0.092 4.230 4.320 0.004 0.000 0.203 224 K C 2.036 178.643 176.600 0.012 0.000 1.052 224 K CA 0.635 56.951 56.287 0.049 0.000 0.948 224 K CB -0.249 32.289 32.500 0.064 0.000 0.728 224 K HN 0.271 nan 8.250 nan 0.000 0.448 225 L N -0.048 121.161 121.223 -0.023 0.000 2.201 225 L HA -0.095 4.247 4.340 0.004 0.000 0.212 225 L C 0.938 177.744 176.870 -0.107 0.000 1.105 225 L CA 1.326 56.087 54.840 -0.133 0.000 0.775 225 L CB -0.117 41.778 42.059 -0.274 0.000 0.913 225 L HN 0.518 nan 8.230 nan 0.000 0.440 226 G N -0.948 107.832 108.800 -0.034 0.000 2.175 226 G HA2 -0.197 3.765 3.960 0.004 0.000 0.182 226 G HA3 -0.197 3.765 3.960 0.004 0.000 0.182 226 G C -0.008 174.900 174.900 0.014 0.000 1.003 226 G CA -0.026 45.065 45.100 -0.015 0.000 0.666 226 G HN 0.078 nan 8.290 nan 0.000 0.506 227 V N 2.127 122.071 119.914 0.050 0.000 2.432 227 V HA 0.495 4.618 4.120 0.004 0.000 0.271 227 V C 0.806 176.980 176.094 0.134 0.000 1.046 227 V CA 0.189 62.560 62.300 0.119 0.000 0.945 227 V CB 1.374 33.348 31.823 0.252 0.000 0.992 227 V HN 0.278 nan 8.190 nan 0.000 0.471 228 T N 7.370 121.984 114.554 0.100 0.000 2.729 228 T HA 0.520 4.872 4.350 0.004 0.000 0.296 228 T C -0.066 174.686 174.700 0.087 0.000 0.928 228 T CA 0.142 62.290 62.100 0.081 0.000 1.045 228 T CB -0.004 68.897 68.868 0.056 0.000 0.902 228 T HN 0.378 nan 8.240 nan 0.000 0.500 229 I N 4.365 124.983 120.570 0.080 0.000 2.378 229 I HA 0.392 4.565 4.170 0.004 0.000 0.291 229 I C -0.442 175.698 176.117 0.038 0.000 0.992 229 I CA -0.843 60.492 61.300 0.059 0.000 1.154 229 I CB 1.627 39.655 38.000 0.047 0.000 1.315 229 I HN 0.348 nan 8.210 nan 0.000 0.448 230 L N 6.457 127.699 121.223 0.032 0.000 2.295 230 L HA 0.413 4.755 4.340 0.004 0.000 0.281 230 L C 0.356 177.233 176.870 0.013 0.000 1.018 230 L CA -0.461 54.392 54.840 0.022 0.000 0.841 230 L CB 1.438 43.513 42.059 0.026 0.000 1.218 230 L HN 0.641 nan 8.230 nan 0.000 0.424 231 T N -0.475 114.078 114.554 -0.002 0.000 2.912 231 T HA 0.628 4.980 4.350 0.004 0.000 0.280 231 T C 0.965 175.635 174.700 -0.050 0.000 0.989 231 T CA -0.056 62.032 62.100 -0.021 0.000 0.995 231 T CB 1.847 70.699 68.868 -0.027 0.000 1.077 231 T HN 0.774 nan 8.240 nan 0.000 0.531 232 A N 0.272 123.031 122.820 -0.102 0.000 2.799 232 A HA -0.108 4.215 4.320 0.004 0.000 0.287 232 A C 0.516 178.017 177.584 -0.139 0.000 1.484 232 A CA 1.038 52.965 52.037 -0.183 0.000 0.813 232 A CB -2.628 16.288 19.000 -0.139 0.000 1.009 232 A HN 1.097 nan 8.150 nan 0.000 0.545 233 T N -0.027 114.490 114.554 -0.062 0.000 2.792 233 T HA 0.520 4.872 4.350 0.004 0.000 0.280 233 T C -0.277 174.497 174.700 0.123 0.000 0.990 233 T CA -0.354 61.755 62.100 0.015 0.000 0.960 233 T CB 1.583 70.467 68.868 0.026 0.000 0.939 233 T HN 0.538 nan 8.240 nan 0.000 0.439 234 K N 3.240 123.747 120.400 0.177 0.000 2.240 234 K HA 0.496 4.819 4.320 0.004 0.000 0.271 234 K C -0.599 176.084 176.600 0.139 0.000 1.018 234 K CA -0.625 55.841 56.287 0.299 0.000 0.874 234 K CB 0.856 33.596 32.500 0.401 0.000 1.098 234 K HN 0.342 nan 8.250 nan 0.000 0.458 235 V N 4.784 124.757 119.914 0.098 0.000 2.446 235 V HA -0.013 4.109 4.120 0.004 0.000 0.276 235 V C 1.065 177.172 176.094 0.021 0.000 1.030 235 V CA 0.177 62.503 62.300 0.043 0.000 1.033 235 V CB 0.833 32.668 31.823 0.020 0.000 0.993 235 V HN 0.910 nan 8.190 nan 0.000 0.477 236 E N 3.065 123.278 120.200 0.021 0.000 2.075 236 E HA 0.049 4.401 4.350 0.004 0.000 0.190 236 E C 0.842 177.440 176.600 -0.003 0.000 0.969 236 E CA 0.966 57.371 56.400 0.010 0.000 0.815 236 E CB 0.363 30.073 29.700 0.016 0.000 0.776 236 E HN 0.882 nan 8.360 nan 0.000 0.457 237 S N -1.387 114.312 115.700 -0.002 0.000 2.596 237 S HA 0.595 5.067 4.470 0.004 0.000 0.270 237 S C -0.951 173.645 174.600 -0.007 0.000 1.155 237 S CA -1.019 57.176 58.200 -0.008 0.000 0.827 237 S CB 0.988 64.184 63.200 -0.007 0.000 1.130 237 S HN 0.042 nan 8.310 nan 0.000 0.467 238 I N 1.138 121.701 120.570 -0.012 0.000 2.478 238 I HA 0.641 4.813 4.170 0.004 0.000 0.287 238 I C -0.408 175.702 176.117 -0.012 0.000 1.042 238 I CA -0.887 60.406 61.300 -0.012 0.000 1.067 238 I CB 1.910 39.899 38.000 -0.018 0.000 1.233 238 I HN 0.926 nan 8.210 nan 0.000 0.431 239 A N 4.296 127.110 122.820 -0.010 0.000 2.293 239 A HA 0.408 4.730 4.320 0.004 0.000 0.312 239 A C -0.720 176.858 177.584 -0.010 0.000 1.309 239 A CA -0.485 51.546 52.037 -0.009 0.000 0.839 239 A CB 0.542 19.538 19.000 -0.007 0.000 1.155 239 A HN 0.652 nan 8.150 nan 0.000 0.501 240 D N 2.951 123.343 120.400 -0.012 0.000 2.352 240 D HA 0.344 4.986 4.640 0.004 0.000 0.245 240 D C 1.030 177.324 176.300 -0.010 0.000 1.224 240 D CA 0.522 54.515 54.000 -0.013 0.000 0.879 240 D CB 0.923 41.714 40.800 -0.015 0.000 1.057 240 D HN 0.473 nan 8.370 nan 0.000 0.491 241 G N 2.139 110.934 108.800 -0.009 0.000 3.609 241 G HA2 0.421 4.383 3.960 0.004 0.000 0.280 241 G HA3 0.421 4.383 3.960 0.004 0.000 0.280 241 G C 1.087 175.983 174.900 -0.007 0.000 1.155 241 G CA 0.227 45.323 45.100 -0.007 0.000 0.876 241 G HN 0.800 nan 8.290 nan 0.000 0.535 242 G N 0.672 109.467 108.800 -0.009 0.000 5.229 242 G HA2 -0.409 3.553 3.960 0.004 0.000 0.250 242 G HA3 -0.409 3.553 3.960 0.004 0.000 0.250 242 G C 1.831 176.726 174.900 -0.008 0.000 1.380 242 G CA 1.004 46.099 45.100 -0.008 0.000 0.933 242 G HN 0.574 nan 8.290 nan 0.000 0.731 243 S N 1.374 117.070 115.700 -0.006 0.000 2.357 243 S HA 0.211 4.683 4.470 0.004 0.000 0.221 243 S C 0.993 175.589 174.600 -0.006 0.000 1.031 243 S CA 2.036 60.233 58.200 -0.005 0.000 0.982 243 S CB -0.090 63.108 63.200 -0.004 0.000 0.853 243 S HN 1.102 nan 8.310 nan 0.000 0.458 244 Q N -0.082 119.715 119.800 -0.005 0.000 2.389 244 Q HA 0.701 5.043 4.340 0.004 0.000 0.277 244 Q C -1.651 174.346 176.000 -0.006 0.000 1.082 244 Q CA -0.906 54.894 55.803 -0.005 0.000 0.810 244 Q CB 1.901 30.637 28.738 -0.003 0.000 1.374 244 Q HN -0.030 nan 8.270 nan 0.000 0.422 245 V N 1.583 121.493 119.914 -0.007 0.000 2.472 245 V HA 0.470 4.593 4.120 0.004 0.000 0.290 245 V C -0.316 175.776 176.094 -0.004 0.000 1.037 245 V CA -0.413 61.882 62.300 -0.008 0.000 0.908 245 V CB 1.633 33.450 31.823 -0.011 0.000 0.985 245 V HN 0.909 nan 8.190 nan 0.000 0.454 246 T N 4.263 118.815 114.554 -0.004 0.000 2.758 246 T HA 0.489 4.841 4.350 0.004 0.000 0.285 246 T C -0.342 174.357 174.700 -0.001 0.000 0.981 246 T CA -0.298 61.801 62.100 -0.001 0.000 0.965 246 T CB 1.314 70.182 68.868 -0.001 0.000 0.927 246 T HN 0.361 nan 8.240 nan 0.000 0.448 247 V N 4.457 124.372 119.914 0.002 0.000 2.328 247 V HA 0.314 4.436 4.120 0.004 0.000 0.278 247 V C 0.539 176.638 176.094 0.008 0.000 1.021 247 V CA -0.721 61.581 62.300 0.004 0.000 0.838 247 V CB 1.286 33.112 31.823 0.006 0.000 0.999 247 V HN 0.916 nan 8.190 nan 0.000 0.447 248 T N 5.017 119.575 114.554 0.007 0.000 2.780 248 T HA 0.507 4.859 4.350 0.004 0.000 0.294 248 T C -0.254 174.456 174.700 0.017 0.000 0.949 248 T CA 0.037 62.143 62.100 0.010 0.000 1.074 248 T CB 1.473 70.345 68.868 0.007 0.000 0.910 248 T HN 0.408 nan 8.240 nan 0.000 0.501 249 V N 3.048 122.975 119.914 0.021 0.000 3.040 249 V HA 0.674 4.796 4.120 0.004 0.000 0.312 249 V C -0.569 175.545 176.094 0.033 0.000 1.115 249 V CA -0.563 61.756 62.300 0.031 0.000 0.998 249 V CB 2.869 34.712 31.823 0.034 0.000 1.042 249 V HN 0.919 nan 8.190 nan 0.000 0.433 250 T N 4.814 119.395 114.554 0.045 0.000 2.815 250 T HA 0.469 4.821 4.350 0.004 0.000 0.289 250 T C -0.875 173.845 174.700 0.033 0.000 1.000 250 T CA -0.382 61.742 62.100 0.040 0.000 0.958 250 T CB 0.677 69.576 68.868 0.051 0.000 0.944 250 T HN 0.634 nan 8.240 nan 0.000 0.442 251 K N 2.825 123.235 120.400 0.017 0.000 2.471 251 K HA 0.331 4.653 4.320 0.004 0.000 0.252 251 K C -0.972 175.626 176.600 -0.003 0.000 0.938 251 K CA -0.552 55.736 56.287 0.001 0.000 0.796 251 K CB 0.887 33.388 32.500 0.002 0.000 1.161 251 K HN 0.456 nan 8.250 nan 0.000 0.425 252 D N 3.529 123.920 120.400 -0.014 0.000 2.705 252 D HA -0.153 4.489 4.640 0.004 0.000 0.240 252 D C 0.524 176.821 176.300 -0.004 0.000 1.137 252 D CA 1.677 55.669 54.000 -0.012 0.000 0.677 252 D CB -1.087 39.707 40.800 -0.010 0.000 1.049 252 D HN 1.116 nan 8.370 nan 0.000 0.427 253 G N -1.306 107.493 108.800 -0.001 0.000 2.269 253 G HA2 -0.279 3.683 3.960 0.004 0.000 0.277 253 G HA3 -0.279 3.683 3.960 0.004 0.000 0.277 253 G C 0.344 175.249 174.900 0.008 0.000 1.008 253 G CA 0.675 45.779 45.100 0.006 0.000 0.774 253 G HN 0.650 nan 8.290 nan 0.000 0.511 254 V N -0.297 119.622 119.914 0.008 0.000 2.638 254 V HA 0.796 4.918 4.120 0.004 0.000 0.306 254 V C 0.428 176.530 176.094 0.012 0.000 1.052 254 V CA -0.645 61.661 62.300 0.009 0.000 0.885 254 V CB 1.873 33.700 31.823 0.006 0.000 0.999 254 V HN 1.006 nan 8.190 nan 0.000 0.424 255 A N 4.974 127.801 122.820 0.012 0.000 2.328 255 A HA 0.748 5.070 4.320 0.004 0.000 0.284 255 A C -0.114 177.477 177.584 0.012 0.000 1.160 255 A CA -0.314 51.731 52.037 0.014 0.000 0.818 255 A CB 0.479 19.487 19.000 0.013 0.000 1.087 255 A HN 0.940 nan 8.150 nan 0.000 0.504 256 Q N 1.658 121.466 119.800 0.013 0.000 2.501 256 Q HA 0.679 5.022 4.340 0.004 0.000 0.288 256 Q C -1.310 174.697 176.000 0.012 0.000 1.051 256 Q CA -0.914 54.896 55.803 0.011 0.000 0.788 256 Q CB 1.639 30.384 28.738 0.012 0.000 1.469 256 Q HN 0.661 nan 8.270 nan 0.000 0.416 257 E N 1.009 121.215 120.200 0.010 0.000 2.202 257 E HA 0.597 4.949 4.350 0.004 0.000 0.272 257 E C -0.982 175.624 176.600 0.010 0.000 0.951 257 E CA -0.826 55.580 56.400 0.009 0.000 0.813 257 E CB 1.985 31.690 29.700 0.007 0.000 1.151 257 E HN 0.383 nan 8.360 nan 0.000 0.398 258 L N 1.901 123.130 121.223 0.010 0.000 2.381 258 L HA 0.534 4.876 4.340 0.004 0.000 0.268 258 L C -0.498 176.377 176.870 0.008 0.000 0.997 258 L CA -0.778 54.069 54.840 0.011 0.000 0.818 258 L CB 1.810 43.877 42.059 0.015 0.000 1.310 258 L HN 0.319 nan 8.230 nan 0.000 0.416 259 K N 1.963 122.368 120.400 0.008 0.000 2.422 259 K HA 0.913 5.235 4.320 0.004 0.000 0.251 259 K C -1.164 175.438 176.600 0.005 0.000 0.933 259 K CA -0.572 55.718 56.287 0.005 0.000 0.798 259 K CB 2.880 35.383 32.500 0.004 0.000 1.238 259 K HN 0.700 nan 8.250 nan 0.000 0.428 260 A N 1.411 124.232 122.820 0.001 0.000 2.564 260 A HA 0.296 4.618 4.320 0.004 0.000 0.291 260 A C -0.148 177.433 177.584 -0.004 0.000 1.102 260 A CA -0.649 51.388 52.037 0.000 0.000 0.660 260 A CB 0.923 19.925 19.000 0.002 0.000 1.283 260 A HN 0.766 nan 8.150 nan 0.000 0.430 261 E N 0.077 120.273 120.200 -0.007 0.000 2.076 261 E HA 0.011 4.363 4.350 0.004 0.000 0.190 261 E C -0.012 176.579 176.600 -0.015 0.000 0.979 261 E CA 0.846 57.239 56.400 -0.010 0.000 0.807 261 E CB 0.090 29.783 29.700 -0.012 0.000 0.761 261 E HN 0.441 nan 8.360 nan 0.000 0.454 262 K N 0.525 120.915 120.400 -0.017 0.000 2.395 262 K HA 0.513 4.835 4.320 0.004 0.000 0.247 262 K C -1.429 175.156 176.600 -0.025 0.000 0.973 262 K CA -0.639 55.634 56.287 -0.024 0.000 0.828 262 K CB 3.305 35.786 32.500 -0.031 0.000 1.272 262 K HN -0.147 nan 8.250 nan 0.000 0.439 263 V N 3.379 123.273 119.914 -0.033 0.000 2.577 263 V HA 0.427 4.549 4.120 0.004 0.000 0.303 263 V C -1.711 174.349 176.094 -0.056 0.000 1.042 263 V CA -0.936 61.343 62.300 -0.034 0.000 0.872 263 V CB 1.595 33.402 31.823 -0.026 0.000 0.998 263 V HN 0.601 nan 8.190 nan 0.000 0.423 264 L N 6.698 127.880 121.223 -0.068 0.000 2.282 264 L HA 0.581 4.923 4.340 0.004 0.000 0.288 264 L C -0.075 176.749 176.870 -0.076 0.000 1.033 264 L CA 0.335 55.110 54.840 -0.109 0.000 0.807 264 L CB 1.599 43.545 42.059 -0.189 0.000 1.209 264 L HN 0.729 nan 8.230 nan 0.000 0.423 265 Q N 5.372 125.126 119.800 -0.076 0.000 2.390 265 Q HA 0.609 4.951 4.340 0.004 0.000 0.249 265 Q C -0.523 175.436 176.000 -0.068 0.000 0.996 265 Q CA -0.126 55.636 55.803 -0.069 0.000 0.899 265 Q CB 1.462 30.152 28.738 -0.079 0.000 1.216 265 Q HN 0.812 nan 8.270 nan 0.000 0.465 266 A N 3.506 126.299 122.820 -0.044 0.000 3.415 266 A HA 0.230 4.552 4.320 0.004 0.000 0.244 266 A C 0.554 178.137 177.584 -0.002 0.000 0.988 266 A CA -0.334 51.697 52.037 -0.009 0.000 0.991 266 A CB -0.369 18.717 19.000 0.144 0.000 1.240 266 A HN 0.858 nan 8.150 nan 0.000 0.541 267 I N -3.335 117.183 120.570 -0.085 0.000 3.228 267 I HA 0.572 4.744 4.170 0.004 0.000 0.279 267 I C 0.741 176.838 176.117 -0.033 0.000 1.221 267 I CA 0.530 61.809 61.300 -0.035 0.000 1.458 267 I CB 0.544 38.513 38.000 -0.052 0.000 1.105 267 I HN 0.392 nan 8.210 nan 0.000 0.445 268 G N 0.521 109.219 108.800 -0.170 0.000 2.441 268 G HA2 0.513 4.475 3.960 0.004 0.000 0.294 268 G HA3 0.513 4.475 3.960 0.004 0.000 0.294 268 G C -2.027 172.628 174.900 -0.409 0.000 1.393 268 G CA -0.643 44.410 45.100 -0.077 0.000 0.796 268 G HN 0.034 nan 8.290 nan 0.000 0.494 269 F N 0.453 120.430 119.950 0.046 0.000 2.562 269 F HA 0.714 5.243 4.527 0.004 0.000 0.319 269 F C 0.534 176.362 175.800 0.046 0.000 1.154 269 F CA -0.638 57.397 58.000 0.058 0.000 0.931 269 F CB 2.406 41.443 39.000 0.061 0.000 1.198 269 F HN 0.734 nan 8.300 nan 0.000 0.444 270 A N 4.439 127.347 122.820 0.148 0.000 2.309 270 A HA 0.769 5.091 4.320 0.004 0.000 0.298 270 A C -2.712 174.952 177.584 0.133 0.000 1.165 270 A CA -1.851 50.252 52.037 0.109 0.000 0.821 270 A CB 0.307 19.341 19.000 0.058 0.000 1.102 270 A HN 0.422 nan 8.150 nan 0.000 0.500 271 P HA 0.019 nan 4.420 nan 0.000 0.264 271 P C -0.610 176.769 177.300 0.132 0.000 1.193 271 P CA 0.242 63.408 63.100 0.112 0.000 0.763 271 P CB 0.133 31.883 31.700 0.085 0.000 0.810 272 N N 1.907 120.701 118.700 0.158 0.000 2.416 272 N HA 0.078 4.820 4.740 0.004 0.000 0.271 272 N C 0.919 176.624 175.510 0.326 0.000 1.245 272 N CA -0.284 52.895 53.050 0.215 0.000 0.940 272 N CB 0.248 38.844 38.487 0.182 0.000 1.175 272 N HN 0.270 nan 8.380 nan 0.000 0.483 273 V N -0.676 119.381 119.914 0.238 0.000 3.451 273 V HA 0.175 4.297 4.120 0.004 0.000 0.288 273 V C 0.304 176.324 176.094 -0.124 0.000 1.502 273 V CA -0.065 62.298 62.300 0.105 0.000 1.026 273 V CB -0.284 31.564 31.823 0.042 0.000 0.840 273 V HN 0.516 nan 8.190 nan 0.000 0.437 274 E N 0.248 120.452 120.200 0.007 0.000 2.281 274 E HA 0.709 5.061 4.350 0.004 0.000 0.262 274 E C 0.825 177.469 176.600 0.073 0.000 0.933 274 E CA -0.668 55.702 56.400 -0.050 0.000 0.809 274 E CB 1.608 31.311 29.700 0.004 0.000 1.242 274 E HN 0.602 nan 8.360 nan 0.000 0.418 275 G N 0.502 109.331 108.800 0.050 0.000 2.176 275 G HA2 -0.340 3.622 3.960 0.004 0.000 0.253 275 G HA3 -0.340 3.622 3.960 0.004 0.000 0.253 275 G C 0.128 175.224 174.900 0.327 0.000 0.979 275 G CA 0.725 45.927 45.100 0.170 0.000 0.641 275 G HN 0.737 nan 8.290 nan 0.000 0.530 276 Y N -1.777 118.629 120.300 0.176 0.000 2.696 276 Y HA 0.512 5.064 4.550 0.004 0.000 0.255 276 Y C 1.262 177.248 175.900 0.144 0.000 1.103 276 Y CA -0.942 57.246 58.100 0.147 0.000 1.126 276 Y CB 0.046 38.503 38.460 -0.005 0.000 1.197 276 Y HN 1.300 nan 8.280 nan 0.000 0.574 277 G N 1.954 110.790 108.800 0.060 0.000 2.338 277 G HA2 -0.302 3.660 3.960 0.004 0.000 0.296 277 G HA3 -0.302 3.660 3.960 0.004 0.000 0.296 277 G C 0.565 175.555 174.900 0.150 0.000 1.040 277 G CA 0.735 45.901 45.100 0.109 0.000 1.004 277 G HN 0.632 nan 8.290 nan 0.000 0.509 278 L N -0.320 120.872 121.223 -0.053 0.000 2.131 278 L HA -0.073 4.269 4.340 0.004 0.000 0.210 278 L C 2.812 179.651 176.870 -0.052 0.000 1.092 278 L CA 1.989 56.808 54.840 -0.034 0.000 0.759 278 L CB -0.312 41.651 42.059 -0.159 0.000 0.903 278 L HN 0.584 nan 8.230 nan 0.000 0.435 279 D N -0.701 119.676 120.400 -0.040 0.000 2.144 279 D HA -0.198 4.444 4.640 0.004 0.000 0.200 279 D C 1.870 178.164 176.300 -0.009 0.000 0.978 279 D CA 0.879 54.862 54.000 -0.029 0.000 0.833 279 D CB -0.324 40.463 40.800 -0.021 0.000 0.961 279 D HN 0.048 nan 8.370 nan 0.000 0.470 280 K N 0.601 121.020 120.400 0.031 0.000 2.152 280 K HA 0.026 4.349 4.320 0.004 0.000 0.206 280 K C 2.037 178.650 176.600 0.021 0.000 1.048 280 K CA 1.282 57.602 56.287 0.053 0.000 0.933 280 K CB -0.454 32.118 32.500 0.120 0.000 0.721 280 K HN 0.350 nan 8.250 nan 0.000 0.447 281 A N -0.152 122.642 122.820 -0.044 0.000 2.178 281 A HA 0.271 4.593 4.320 0.004 0.000 0.211 281 A C 1.368 178.868 177.584 -0.140 0.000 1.157 281 A CA 1.008 52.946 52.037 -0.167 0.000 0.780 281 A CB -0.057 18.606 19.000 -0.562 0.000 0.828 281 A HN 0.351 nan 8.150 nan 0.000 0.476 282 G N -1.064 107.677 108.800 -0.099 0.000 2.137 282 G HA2 -0.176 3.786 3.960 0.004 0.000 0.237 282 G HA3 -0.176 3.786 3.960 0.004 0.000 0.237 282 G C 0.102 174.944 174.900 -0.096 0.000 1.002 282 G CA 0.123 45.176 45.100 -0.077 0.000 0.702 282 G HN 0.760 nan 8.290 nan 0.000 0.515 283 V N 0.656 120.495 119.914 -0.125 0.000 2.583 283 V HA 0.657 4.779 4.120 0.004 0.000 0.287 283 V C 0.944 176.993 176.094 -0.075 0.000 1.051 283 V CA 0.107 62.339 62.300 -0.114 0.000 1.010 283 V CB 1.436 33.182 31.823 -0.128 0.000 0.988 283 V HN 1.113 nan 8.190 nan 0.000 0.478 284 A N 5.898 128.681 122.820 -0.062 0.000 2.306 284 A HA 0.808 5.130 4.320 0.004 0.000 0.314 284 A C -0.499 177.064 177.584 -0.035 0.000 1.164 284 A CA -0.579 51.431 52.037 -0.045 0.000 0.822 284 A CB 0.553 19.530 19.000 -0.040 0.000 1.130 284 A HN 0.782 nan 8.150 nan 0.000 0.496 285 L N 1.010 122.216 121.223 -0.028 0.000 2.358 285 L HA 0.541 4.884 4.340 0.004 0.000 0.268 285 L C 1.228 178.088 176.870 -0.016 0.000 1.032 285 L CA -0.759 54.070 54.840 -0.018 0.000 0.805 285 L CB 1.729 43.779 42.059 -0.015 0.000 1.253 285 L HN 0.945 nan 8.230 nan 0.000 0.452 286 T N -3.834 110.713 114.554 -0.011 0.000 2.852 286 T HA 0.077 4.430 4.350 0.004 0.000 0.281 286 T C 0.878 175.573 174.700 -0.008 0.000 0.993 286 T CA -0.307 61.786 62.100 -0.011 0.000 0.933 286 T CB 0.722 69.583 68.868 -0.012 0.000 1.187 286 T HN 0.736 nan 8.240 nan 0.000 0.559 287 D N 0.197 120.593 120.400 -0.007 0.000 2.178 287 D HA -0.183 4.459 4.640 0.004 0.000 0.201 287 D C 1.541 177.839 176.300 -0.003 0.000 0.980 287 D CA 0.981 54.977 54.000 -0.006 0.000 0.842 287 D CB -0.267 40.531 40.800 -0.005 0.000 0.948 287 D HN 0.594 nan 8.370 nan 0.000 0.472 288 R N 0.341 120.841 120.500 -0.001 0.000 2.335 288 R HA 0.078 4.420 4.340 0.004 0.000 0.223 288 R C -0.009 176.295 176.300 0.006 0.000 0.940 288 R CA -0.242 55.860 56.100 0.002 0.000 1.086 288 R CB 0.088 30.391 30.300 0.005 0.000 1.073 288 R HN -0.067 nan 8.270 nan 0.000 0.504 289 K N -0.650 119.752 120.400 0.004 0.000 3.162 289 K HA -0.170 4.152 4.320 0.004 0.000 0.268 289 K C -0.834 175.776 176.600 0.017 0.000 1.062 289 K CA 0.986 57.278 56.287 0.007 0.000 0.769 289 K CB -2.120 30.385 32.500 0.009 0.000 1.274 289 K HN 0.391 nan 8.250 nan 0.000 0.478 290 A N 0.504 123.332 122.820 0.013 0.000 2.371 290 A HA 0.709 5.031 4.320 0.004 0.000 0.311 290 A C 0.416 178.006 177.584 0.011 0.000 1.068 290 A CA -0.855 51.194 52.037 0.020 0.000 0.744 290 A CB 0.900 19.908 19.000 0.014 0.000 1.239 290 A HN 0.281 nan 8.150 nan 0.000 0.435 291 I N 2.537 123.120 120.570 0.023 0.000 2.845 291 I HA 0.048 4.221 4.170 0.004 0.000 0.290 291 I C 1.374 177.487 176.117 -0.006 0.000 1.202 291 I CA 0.581 61.889 61.300 0.012 0.000 1.406 291 I CB 0.208 38.230 38.000 0.037 0.000 1.383 291 I HN 0.743 nan 8.210 nan 0.000 0.549 292 G N 6.298 115.087 108.800 -0.019 0.000 2.406 292 G HA2 0.473 4.435 3.960 0.004 0.000 0.251 292 G HA3 0.473 4.435 3.960 0.004 0.000 0.251 292 G C -0.313 174.568 174.900 -0.032 0.000 1.271 292 G CA -0.288 44.796 45.100 -0.027 0.000 0.859 292 G HN 0.627 nan 8.290 nan 0.000 0.540 293 V N -0.102 119.793 119.914 -0.031 0.000 3.114 293 V HA 0.781 4.903 4.120 0.004 0.000 0.308 293 V C -0.677 175.412 176.094 -0.009 0.000 1.168 293 V CA -1.100 61.185 62.300 -0.025 0.000 1.015 293 V CB 2.114 33.933 31.823 -0.007 0.000 1.050 293 V HN 0.779 nan 8.190 nan 0.000 0.433 294 D N -0.117 120.294 120.400 0.019 0.000 2.539 294 D HA 0.270 4.912 4.640 0.004 0.000 0.276 294 D C 0.444 176.802 176.300 0.096 0.000 1.206 294 D CA -0.475 53.563 54.000 0.064 0.000 1.081 294 D CB 0.368 41.225 40.800 0.095 0.000 1.142 294 D HN 0.554 nan 8.370 nan 0.000 0.595 295 D N -1.410 119.061 120.400 0.118 0.000 2.407 295 D HA -0.118 4.524 4.640 0.004 0.000 0.234 295 D C 0.024 176.181 176.300 -0.238 0.000 1.029 295 D CA 0.853 54.835 54.000 -0.029 0.000 0.937 295 D CB -0.058 40.687 40.800 -0.091 0.000 0.882 295 D HN 0.378 nan 8.370 nan 0.000 0.531 296 Y N -0.868 119.479 120.300 0.078 0.000 2.682 296 Y HA 0.155 4.707 4.550 0.002 0.000 0.251 296 Y C 0.861 176.883 175.900 0.203 0.000 1.172 296 Y CA -0.461 57.718 58.100 0.133 0.000 1.186 296 Y CB 0.365 38.913 38.460 0.146 0.000 1.216 296 Y HN -0.244 nan 8.280 nan 0.000 0.540 297 M N -0.330 119.399 119.600 0.215 0.000 2.818 297 M HA -0.290 4.192 4.480 0.004 0.000 0.194 297 M C 0.003 176.387 176.300 0.140 0.000 0.586 297 M CA 0.899 56.316 55.300 0.196 0.000 0.664 297 M CB -1.917 30.829 32.600 0.244 0.000 2.418 297 M HN 0.450 nan 8.290 nan 0.000 0.517 298 R N 1.616 122.092 120.500 -0.040 0.000 2.207 298 R HA 0.443 4.786 4.340 0.004 0.000 0.334 298 R C 0.907 177.058 176.300 -0.249 0.000 1.013 298 R CA 0.397 56.229 56.100 -0.446 0.000 0.858 298 R CB 0.974 31.014 30.300 -0.433 0.000 1.094 298 R HN 0.380 nan 8.270 nan 0.000 0.457 299 T N 0.581 114.975 114.554 -0.265 0.000 2.689 299 T HA -0.027 4.325 4.350 0.004 0.000 0.308 299 T C 1.425 176.035 174.700 -0.151 0.000 1.021 299 T CA -0.241 61.764 62.100 -0.159 0.000 0.973 299 T CB 0.437 69.219 68.868 -0.142 0.000 1.113 299 T HN 0.725 nan 8.240 nan 0.000 0.522 300 N N -0.375 118.260 118.700 -0.108 0.000 2.443 300 N HA -0.090 4.653 4.740 0.004 0.000 0.184 300 N C 0.219 175.672 175.510 -0.094 0.000 1.037 300 N CA 0.410 53.409 53.050 -0.086 0.000 0.896 300 N CB -0.669 37.779 38.487 -0.064 0.000 0.959 300 N HN 0.399 nan 8.380 nan 0.000 0.442 301 V N 1.704 121.537 119.914 -0.136 0.000 2.320 301 V HA 0.298 4.420 4.120 0.004 0.000 0.265 301 V C 1.849 177.840 176.094 -0.171 0.000 1.048 301 V CA -0.331 61.885 62.300 -0.141 0.000 0.865 301 V CB 0.346 32.036 31.823 -0.221 0.000 1.043 301 V HN 0.311 nan 8.190 nan 0.000 0.474 302 G N 4.119 112.889 108.800 -0.049 0.000 2.759 302 G HA2 -0.323 3.639 3.960 0.004 0.000 0.224 302 G HA3 -0.323 3.639 3.960 0.004 0.000 0.224 302 G C 1.092 175.981 174.900 -0.019 0.000 1.173 302 G CA 1.678 46.765 45.100 -0.021 0.000 0.770 302 G HN 0.971 nan 8.290 nan 0.000 0.626 303 H N -0.413 118.664 119.070 0.011 0.000 2.533 303 H HA 0.399 4.956 4.556 0.003 0.000 0.271 303 H C 0.459 175.919 175.328 0.220 0.000 1.000 303 H CA -0.397 55.748 56.048 0.163 0.000 1.149 303 H CB -0.272 29.608 29.762 0.196 0.000 1.375 303 H HN 0.290 nan 8.280 nan 0.000 0.582 304 I N 1.785 122.180 120.570 -0.292 0.000 2.406 304 I HA 0.232 4.405 4.170 0.004 0.000 0.290 304 I C -0.930 175.074 176.117 -0.187 0.000 0.999 304 I CA -0.939 60.251 61.300 -0.183 0.000 1.124 304 I CB 1.181 38.977 38.000 -0.340 0.000 1.289 304 I HN -0.101 nan 8.210 nan 0.000 0.441 305 Y N 4.134 124.396 120.300 -0.064 0.000 2.567 305 Y HA 0.777 5.331 4.550 0.005 0.000 0.333 305 Y C 0.204 176.093 175.900 -0.018 0.000 1.106 305 Y CA -1.202 56.883 58.100 -0.024 0.000 1.157 305 Y CB 1.902 40.360 38.460 -0.002 0.000 1.277 305 Y HN 0.516 nan 8.280 nan 0.000 0.490 306 A N 2.857 125.764 122.820 0.144 0.000 2.375 306 A HA 0.802 5.124 4.320 0.004 0.000 0.295 306 A C -1.009 176.619 177.584 0.073 0.000 1.066 306 A CA -0.544 51.544 52.037 0.086 0.000 0.722 306 A CB 0.375 19.406 19.000 0.052 0.000 1.206 306 A HN 0.742 nan 8.150 nan 0.000 0.435 307 I N -0.430 120.167 120.570 0.046 0.000 3.145 307 I HA 0.975 5.147 4.170 0.004 0.000 0.313 307 I C 0.518 176.633 176.117 -0.003 0.000 1.122 307 I CA -0.351 60.963 61.300 0.023 0.000 0.987 307 I CB 2.050 40.054 38.000 0.007 0.000 1.236 307 I HN 1.728 nan 8.210 nan 0.000 0.453 308 G N 2.640 111.431 108.800 -0.016 0.000 2.584 308 G HA2 -0.230 3.732 3.960 0.004 0.000 0.229 308 G HA3 -0.230 3.732 3.960 0.004 0.000 0.229 308 G C -0.087 174.801 174.900 -0.020 0.000 1.320 308 G CA 0.498 45.579 45.100 -0.032 0.000 0.891 308 G HN 0.818 nan 8.290 nan 0.000 0.573 309 D N -0.573 119.814 120.400 -0.021 0.000 2.218 309 D HA -0.022 4.620 4.640 0.004 0.000 0.204 309 D C 2.480 178.796 176.300 0.026 0.000 0.976 309 D CA 1.223 55.221 54.000 -0.002 0.000 0.853 309 D CB -0.221 40.578 40.800 -0.002 0.000 0.939 309 D HN 0.542 nan 8.370 nan 0.000 0.481 310 V N 2.020 121.954 119.914 0.032 0.000 2.688 310 V HA -0.215 3.907 4.120 0.004 0.000 0.256 310 V C 1.416 177.538 176.094 0.046 0.000 1.084 310 V CA 2.088 64.422 62.300 0.057 0.000 1.103 310 V CB -0.570 31.295 31.823 0.071 0.000 0.688 310 V HN 0.405 nan 8.190 nan 0.000 0.480 311 N N -1.114 117.598 118.700 0.020 0.000 2.254 311 N HA 0.153 4.895 4.740 0.004 0.000 0.190 311 N C 1.443 176.943 175.510 -0.017 0.000 1.107 311 N CA 0.665 53.715 53.050 -0.000 0.000 0.869 311 N CB 0.525 39.003 38.487 -0.016 0.000 0.983 311 N HN 0.435 nan 8.380 nan 0.000 0.487 312 G N 1.814 110.613 108.800 -0.003 0.000 2.200 312 G HA2 -0.314 3.648 3.960 0.004 0.000 0.267 312 G HA3 -0.314 3.648 3.960 0.004 0.000 0.267 312 G C 0.771 175.655 174.900 -0.028 0.000 0.993 312 G CA 0.787 45.887 45.100 -0.000 0.000 0.701 312 G HN 0.349 nan 8.290 nan 0.000 0.524 313 L N -1.608 119.568 121.223 -0.077 0.000 2.017 313 L HA 0.206 4.548 4.340 0.004 0.000 0.208 313 L C 1.559 178.404 176.870 -0.040 0.000 1.073 313 L CA 1.210 55.962 54.840 -0.146 0.000 0.745 313 L CB -0.030 41.779 42.059 -0.417 0.000 0.894 313 L HN 0.331 nan 8.230 nan 0.000 0.432 314 L N 0.081 121.309 121.223 0.008 0.000 2.628 314 L HA 0.193 4.535 4.340 0.004 0.000 0.258 314 L C -0.759 176.101 176.870 -0.017 0.000 1.027 314 L CA -0.357 54.503 54.840 0.033 0.000 0.910 314 L CB 1.323 43.439 42.059 0.095 0.000 1.157 314 L HN 0.137 nan 8.230 nan 0.000 0.452 315 Q N 4.916 124.704 119.800 -0.020 0.000 2.736 315 Q HA 0.327 4.670 4.340 0.004 0.000 0.234 315 Q C -1.045 174.895 176.000 -0.099 0.000 1.354 315 Q CA 0.525 56.295 55.803 -0.055 0.000 0.891 315 Q CB 0.064 28.781 28.738 -0.035 0.000 1.665 315 Q HN 0.465 nan 8.270 nan 0.000 0.563 316 L N -1.120 120.016 121.223 -0.145 0.000 2.424 316 L HA 0.472 4.814 4.340 0.004 0.000 0.258 316 L C 0.706 177.442 176.870 -0.224 0.000 0.995 316 L CA -0.750 53.975 54.840 -0.191 0.000 0.821 316 L CB 1.408 43.299 42.059 -0.281 0.000 1.383 316 L HN 0.343 nan 8.230 nan 0.000 0.410 317 A N 0.551 123.294 122.820 -0.128 0.000 1.883 317 A HA -0.202 4.121 4.320 0.004 0.000 0.217 317 A C 1.985 179.525 177.584 -0.073 0.000 1.186 317 A CA 1.979 53.970 52.037 -0.077 0.000 0.624 317 A CB -0.890 18.102 19.000 -0.015 0.000 0.822 317 A HN 0.961 nan 8.150 nan 0.000 0.444 318 H N -1.239 117.813 119.070 -0.030 0.000 2.457 318 H HA 0.003 4.561 4.556 0.003 0.000 0.294 318 H C 1.899 177.209 175.328 -0.031 0.000 1.064 318 H CA 1.513 57.544 56.048 -0.029 0.000 1.330 318 H CB -1.027 28.728 29.762 -0.011 0.000 1.395 318 H HN 0.247 nan 8.280 nan 0.000 0.541 319 V N 1.746 121.388 119.914 -0.453 0.000 2.379 319 V HA -0.146 3.976 4.120 0.004 0.000 0.245 319 V C 3.161 179.184 176.094 -0.119 0.000 1.044 319 V CA 1.423 63.575 62.300 -0.247 0.000 1.036 319 V CB -0.993 30.682 31.823 -0.247 0.000 0.664 319 V HN 0.618 nan 8.190 nan 0.000 0.453 320 A N -0.198 122.543 122.820 -0.131 0.000 1.908 320 A HA -0.269 4.053 4.320 0.004 0.000 0.218 320 A C 2.168 179.691 177.584 -0.101 0.000 1.181 320 A CA 2.071 54.051 52.037 -0.096 0.000 0.627 320 A CB -0.479 18.460 19.000 -0.102 0.000 0.818 320 A HN 0.629 nan 8.150 nan 0.000 0.445 321 E N -0.402 119.732 120.200 -0.111 0.000 2.051 321 E HA -0.102 4.250 4.350 0.004 0.000 0.192 321 E C 2.378 178.927 176.600 -0.085 0.000 0.991 321 E CA 0.907 57.231 56.400 -0.127 0.000 0.799 321 E CB -0.302 29.332 29.700 -0.109 0.000 0.748 321 E HN 0.619 nan 8.360 nan 0.000 0.449 322 A N 1.497 124.285 122.820 -0.053 0.000 1.877 322 A HA -0.266 4.056 4.320 0.004 0.000 0.216 322 A C 2.077 179.638 177.584 -0.038 0.000 1.186 322 A CA 1.531 53.544 52.037 -0.040 0.000 0.620 322 A CB -0.523 18.456 19.000 -0.036 0.000 0.822 322 A HN 0.198 nan 8.150 nan 0.000 0.443 323 Q N -0.752 119.032 119.800 -0.027 0.000 2.124 323 Q HA -0.096 4.247 4.340 0.004 0.000 0.202 323 Q C 2.160 178.153 176.000 -0.012 0.000 0.977 323 Q CA 1.099 56.904 55.803 0.002 0.000 0.850 323 Q CB -0.449 28.310 28.738 0.035 0.000 0.901 323 Q HN 0.678 nan 8.270 nan 0.000 0.429 324 G N 0.524 109.297 108.800 -0.046 0.000 2.422 324 G HA2 -0.202 3.760 3.960 0.004 0.000 0.218 324 G HA3 -0.202 3.760 3.960 0.004 0.000 0.218 324 G C 1.528 176.386 174.900 -0.070 0.000 1.146 324 G CA 0.759 45.817 45.100 -0.070 0.000 0.769 324 G HN 0.199 nan 8.290 nan 0.000 0.547 325 V N 0.518 120.397 119.914 -0.058 0.000 2.307 325 V HA -0.163 3.959 4.120 0.004 0.000 0.245 325 V C 3.019 179.096 176.094 -0.028 0.000 1.045 325 V CA 1.447 63.721 62.300 -0.043 0.000 1.024 325 V CB -0.391 31.413 31.823 -0.031 0.000 0.651 325 V HN 0.245 nan 8.190 nan 0.000 0.449 326 V N 0.355 120.259 119.914 -0.016 0.000 2.287 326 V HA -0.279 3.843 4.120 0.004 0.000 0.248 326 V C 2.715 178.826 176.094 0.028 0.000 1.053 326 V CA 2.099 64.407 62.300 0.013 0.000 1.027 326 V CB -1.173 30.649 31.823 -0.000 0.000 0.646 326 V HN 0.562 nan 8.190 nan 0.000 0.447 327 A N 0.075 122.884 122.820 -0.019 0.000 1.865 327 A HA -0.160 4.162 4.320 0.004 0.000 0.217 327 A C 2.452 179.847 177.584 -0.316 0.000 1.191 327 A CA 2.312 54.242 52.037 -0.178 0.000 0.623 327 A CB -0.964 17.925 19.000 -0.184 0.000 0.826 327 A HN 0.587 nan 8.150 nan 0.000 0.444 328 A N -0.260 122.445 122.820 -0.191 0.000 1.908 328 A HA -0.200 4.122 4.320 0.004 0.000 0.218 328 A C 1.928 179.456 177.584 -0.092 0.000 1.181 328 A CA 1.754 53.700 52.037 -0.152 0.000 0.627 328 A CB -0.567 18.378 19.000 -0.092 0.000 0.818 328 A HN 0.671 nan 8.150 nan 0.000 0.445 329 E N -0.934 119.240 120.200 -0.043 0.000 2.106 329 E HA -0.106 4.246 4.350 0.004 0.000 0.192 329 E C 2.034 178.653 176.600 0.032 0.000 0.984 329 E CA 1.463 57.867 56.400 0.006 0.000 0.806 329 E CB -0.321 29.398 29.700 0.032 0.000 0.750 329 E HN 0.603 nan 8.360 nan 0.000 0.458 330 T N 1.582 116.168 114.554 0.054 0.000 2.788 330 T HA -0.104 4.248 4.350 0.004 0.000 0.268 330 T C 1.998 176.735 174.700 0.063 0.000 1.044 330 T CA 0.785 62.959 62.100 0.123 0.000 1.139 330 T CB -0.140 68.904 68.868 0.294 0.000 0.867 330 T HN 0.105 nan 8.240 nan 0.000 0.454 331 I N 1.322 121.852 120.570 -0.067 0.000 2.179 331 I HA -0.167 4.005 4.170 0.004 0.000 0.242 331 I C 2.805 178.931 176.117 0.015 0.000 1.088 331 I CA 1.274 62.547 61.300 -0.046 0.000 1.357 331 I CB -0.376 37.517 38.000 -0.177 0.000 1.051 331 I HN 0.195 nan 8.210 nan 0.000 0.409 332 A N 0.142 122.962 122.820 -0.000 0.000 2.167 332 A HA 0.212 4.535 4.320 0.004 0.000 0.214 332 A C 1.809 179.410 177.584 0.029 0.000 1.151 332 A CA 0.871 52.918 52.037 0.018 0.000 0.735 332 A CB -0.621 18.385 19.000 0.010 0.000 0.802 332 A HN 0.610 nan 8.150 nan 0.000 0.467 333 G N -1.679 107.142 108.800 0.036 0.000 2.182 333 G HA2 0.108 4.070 3.960 0.004 0.000 0.248 333 G HA3 0.108 4.070 3.960 0.004 0.000 0.248 333 G C 0.375 175.299 174.900 0.040 0.000 1.042 333 G CA 0.507 45.631 45.100 0.040 0.000 0.775 333 G HN 1.456 nan 8.290 nan 0.000 0.501 334 A N -0.636 122.209 122.820 0.041 0.000 2.240 334 A HA 0.720 5.042 4.320 0.004 0.000 0.292 334 A C 0.652 178.268 177.584 0.054 0.000 1.121 334 A CA -0.410 51.651 52.037 0.040 0.000 0.851 334 A CB 0.448 19.466 19.000 0.030 0.000 1.167 334 A HN 0.293 nan 8.150 nan 0.000 0.503 335 E N 0.656 120.886 120.200 0.050 0.000 2.415 335 E HA 0.224 4.576 4.350 0.004 0.000 0.260 335 E C -0.273 176.369 176.600 0.071 0.000 1.016 335 E CA 0.582 57.019 56.400 0.061 0.000 0.924 335 E CB 0.594 30.324 29.700 0.050 0.000 0.961 335 E HN 0.556 nan 8.360 nan 0.000 0.459 336 T N 2.721 117.331 114.554 0.094 0.000 2.883 336 T HA 0.565 4.917 4.350 0.004 0.000 0.301 336 T C -1.735 173.019 174.700 0.089 0.000 1.158 336 T CA -0.733 61.424 62.100 0.094 0.000 1.007 336 T CB 0.993 69.938 68.868 0.128 0.000 1.186 336 T HN 0.244 nan 8.240 nan 0.000 0.499 337 L N 2.926 124.174 121.223 0.040 0.000 2.406 337 L HA 0.621 4.963 4.340 0.004 0.000 0.272 337 L C 0.249 177.058 176.870 -0.101 0.000 0.980 337 L CA -0.208 54.629 54.840 -0.005 0.000 0.831 337 L CB 1.966 44.040 42.059 0.025 0.000 1.253 337 L HN 0.790 nan 8.230 nan 0.000 0.406 338 T N 4.078 118.518 114.554 -0.191 0.000 2.937 338 T HA 0.121 4.473 4.350 0.004 0.000 0.316 338 T C 1.560 176.137 174.700 -0.204 0.000 1.079 338 T CA 0.106 62.028 62.100 -0.296 0.000 1.131 338 T CB 0.311 68.967 68.868 -0.354 0.000 1.000 338 T HN 0.641 nan 8.240 nan 0.000 0.549 339 L N 3.781 124.885 121.223 -0.198 0.000 2.191 339 L HA 0.160 4.502 4.340 0.004 0.000 0.212 339 L C 1.960 178.692 176.870 -0.231 0.000 1.103 339 L CA 0.966 55.666 54.840 -0.233 0.000 0.769 339 L CB -1.441 40.406 42.059 -0.355 0.000 0.908 339 L HN 1.138 nan 8.230 nan 0.000 0.438 340 G N 0.255 108.960 108.800 -0.160 0.000 2.499 340 G HA2 -0.310 3.653 3.960 0.004 0.000 0.232 340 G HA3 -0.310 3.653 3.960 0.004 0.000 0.232 340 G C -0.464 174.426 174.900 -0.017 0.000 1.251 340 G CA -0.012 45.029 45.100 -0.097 0.000 0.917 340 G HN 0.272 nan 8.290 nan 0.000 0.580 341 D N 0.312 120.709 120.400 -0.004 0.000 2.342 341 D HA 0.398 5.041 4.640 0.004 0.000 0.260 341 D C 1.496 177.835 176.300 0.065 0.000 1.278 341 D CA -0.017 54.021 54.000 0.064 0.000 0.910 341 D CB 0.148 40.977 40.800 0.048 0.000 1.079 341 D HN 0.451 nan 8.370 nan 0.000 0.496 342 H N 2.788 121.858 119.070 -0.000 0.000 2.518 342 H HA -0.021 4.538 4.556 0.003 0.000 0.292 342 H C 1.653 177.000 175.328 0.031 0.000 1.068 342 H CA 1.094 57.147 56.048 0.008 0.000 1.275 342 H CB 0.261 30.022 29.762 -0.001 0.000 1.375 342 H HN 0.402 nan 8.280 nan 0.000 0.563 343 R N -0.492 120.091 120.500 0.137 0.000 2.148 343 R HA -0.046 4.296 4.340 0.004 0.000 0.227 343 R C 1.051 177.408 176.300 0.094 0.000 1.103 343 R CA 0.865 57.023 56.100 0.098 0.000 0.983 343 R CB 0.095 30.437 30.300 0.071 0.000 0.874 343 R HN 0.272 nan 8.270 nan 0.000 0.451 344 M N 0.704 120.362 119.600 0.096 0.000 2.628 344 M HA 0.103 4.585 4.480 0.004 0.000 0.232 344 M C 0.203 176.618 176.300 0.191 0.000 1.128 344 M CA 0.478 55.879 55.300 0.170 0.000 1.040 344 M CB -0.417 32.247 32.600 0.107 0.000 1.608 344 M HN 0.050 nan 8.290 nan 0.000 0.507 345 L N 2.461 123.759 121.223 0.124 0.000 2.350 345 L HA 0.313 4.655 4.340 0.004 0.000 0.275 345 L C -1.779 175.208 176.870 0.194 0.000 1.099 345 L CA -1.761 53.146 54.840 0.111 0.000 0.808 345 L CB 0.782 42.874 42.059 0.055 0.000 1.149 345 L HN -0.039 nan 8.230 nan 0.000 0.442 346 P HA 0.276 nan 4.420 nan 0.000 0.274 346 P C -1.435 175.998 177.300 0.220 0.000 1.237 346 P CA -0.462 62.734 63.100 0.160 0.000 0.793 346 P CB 1.086 32.792 31.700 0.009 0.000 0.977 347 R N 0.341 120.928 120.500 0.145 0.000 2.629 347 R HA 0.834 5.176 4.340 0.004 0.000 0.266 347 R C -1.375 174.951 176.300 0.044 0.000 1.051 347 R CA -0.832 55.363 56.100 0.158 0.000 0.895 347 R CB 1.126 31.521 30.300 0.159 0.000 1.246 347 R HN 0.561 nan 8.270 nan 0.000 0.459 348 A N 0.583 123.413 122.820 0.017 0.000 2.549 348 A HA 0.780 5.102 4.320 0.004 0.000 0.297 348 A C -1.157 176.287 177.584 -0.232 0.000 1.061 348 A CA -0.795 51.102 52.037 -0.233 0.000 0.690 348 A CB 2.067 20.738 19.000 -0.549 0.000 1.287 348 A HN 0.554 nan 8.150 nan 0.000 0.402 349 T N 1.737 116.106 114.554 -0.308 0.000 2.771 349 T HA 0.481 4.833 4.350 0.004 0.000 0.281 349 T C -0.567 173.950 174.700 -0.305 0.000 0.982 349 T CA 0.157 62.185 62.100 -0.120 0.000 0.978 349 T CB 0.074 68.911 68.868 -0.052 0.000 0.930 349 T HN 0.363 nan 8.240 nan 0.000 0.447 350 F N 2.073 121.988 119.950 -0.057 0.000 2.898 350 F HA 0.229 4.758 4.527 0.003 0.000 0.290 350 F C 1.587 177.279 175.800 -0.180 0.000 1.195 350 F CA -1.217 56.722 58.000 -0.102 0.000 1.387 350 F CB -0.902 38.048 39.000 -0.083 0.000 0.976 350 F HN 0.589 nan 8.300 nan 0.000 0.510 351 C N -0.847 118.370 119.300 -0.138 0.000 2.480 351 C HA 0.681 5.143 4.460 0.004 0.000 0.344 351 C C 0.225 174.888 174.990 -0.545 0.000 1.380 351 C CA -0.824 57.889 59.018 -0.508 0.000 2.386 351 C CB 0.642 28.265 27.740 -0.195 0.000 2.210 351 C HN 0.465 nan 8.230 nan 0.000 0.640 352 Q N 1.579 120.865 119.800 -0.856 0.000 2.327 352 Q HA 0.573 4.915 4.340 0.004 0.000 0.270 352 Q C -2.464 173.480 176.000 -0.093 0.000 1.022 352 Q CA -1.586 54.029 55.803 -0.315 0.000 0.773 352 Q CB 1.432 30.106 28.738 -0.108 0.000 1.251 352 Q HN 0.705 nan 8.270 nan 0.000 0.457 353 P HA 0.031 nan 4.420 nan 0.000 0.272 353 P C -0.714 176.493 177.300 -0.154 0.000 1.230 353 P CA 0.006 63.045 63.100 -0.102 0.000 0.788 353 P CB 0.936 32.601 31.700 -0.059 0.000 0.949 354 N N -0.475 118.097 118.700 -0.213 0.000 2.399 354 N HA 0.288 5.030 4.740 0.004 0.000 0.250 354 N C -0.616 174.765 175.510 -0.216 0.000 1.272 354 N CA -0.683 52.206 53.050 -0.269 0.000 0.928 354 N CB 0.562 38.831 38.487 -0.363 0.000 1.158 354 N HN 0.156 nan 8.380 nan 0.000 0.463 355 V N 0.572 120.342 119.914 -0.240 0.000 2.540 355 V HA 0.705 4.827 4.120 0.004 0.000 0.302 355 V C -0.649 175.335 176.094 -0.184 0.000 1.035 355 V CA -0.611 61.591 62.300 -0.164 0.000 0.873 355 V CB 1.302 33.061 31.823 -0.106 0.000 0.992 355 V HN 0.797 nan 8.190 nan 0.000 0.428 356 A N 3.720 126.474 122.820 -0.110 0.000 2.427 356 A HA 0.978 5.300 4.320 0.004 0.000 0.298 356 A C -0.382 177.209 177.584 0.011 0.000 1.036 356 A CA -0.109 51.882 52.037 -0.076 0.000 0.701 356 A CB 1.976 20.922 19.000 -0.089 0.000 1.250 356 A HN 1.241 nan 8.150 nan 0.000 0.412 357 S N 0.553 116.283 115.700 0.049 0.000 2.643 357 S HA 0.943 5.415 4.470 0.004 0.000 0.270 357 S C -0.797 173.894 174.600 0.152 0.000 1.166 357 S CA -0.358 57.878 58.200 0.059 0.000 0.815 357 S CB 1.377 64.642 63.200 0.108 0.000 1.139 357 S HN 2.123 nan 8.310 nan 0.000 0.472 358 F N -1.778 118.101 119.950 -0.118 0.000 2.744 358 F HA 0.745 5.275 4.527 0.004 0.000 0.311 358 F C 0.126 175.874 175.800 -0.087 0.000 1.144 358 F CA 0.180 58.141 58.000 -0.065 0.000 0.938 358 F CB 0.618 39.580 39.000 -0.063 0.000 1.292 358 F HN 1.814 nan 8.300 nan 0.000 0.444 359 G N 1.231 109.871 108.800 -0.267 0.000 2.598 359 G HA2 -0.149 3.813 3.960 0.004 0.000 0.244 359 G HA3 -0.149 3.813 3.960 0.004 0.000 0.244 359 G C -1.230 173.559 174.900 -0.185 0.000 1.302 359 G CA -0.310 44.582 45.100 -0.345 0.000 0.903 359 G HN 1.090 nan 8.290 nan 0.000 0.575 360 L N 1.185 122.315 121.223 -0.156 0.000 2.379 360 L HA 0.569 4.911 4.340 0.004 0.000 0.269 360 L C 1.647 178.570 176.870 0.089 0.000 1.084 360 L CA -0.298 54.527 54.840 -0.025 0.000 0.802 360 L CB 1.304 43.334 42.059 -0.047 0.000 1.175 360 L HN 1.043 nan 8.230 nan 0.000 0.448 361 T N -2.963 111.591 114.554 0.000 0.000 2.754 361 T HA 0.054 4.406 4.350 0.004 0.000 0.286 361 T C 0.902 175.537 174.700 -0.108 0.000 0.997 361 T CA -0.435 61.533 62.100 -0.221 0.000 0.982 361 T CB 1.298 70.026 68.868 -0.232 0.000 1.027 361 T HN 0.765 nan 8.240 nan 0.000 0.529 362 E N -0.169 119.938 120.200 -0.155 0.000 2.058 362 E HA -0.251 4.101 4.350 0.004 0.000 0.194 362 E C 2.142 178.718 176.600 -0.040 0.000 0.997 362 E CA 1.270 57.630 56.400 -0.067 0.000 0.801 362 E CB -0.120 29.535 29.700 -0.076 0.000 0.746 362 E HN 0.716 nan 8.360 nan 0.000 0.450 363 Q N 0.625 120.393 119.800 -0.054 0.000 2.124 363 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 363 Q C 1.954 177.954 176.000 -0.002 0.000 0.977 363 Q CA 1.823 57.610 55.803 -0.026 0.000 0.850 363 Q CB -0.014 28.703 28.738 -0.035 0.000 0.901 363 Q HN 0.365 nan 8.270 nan 0.000 0.429 364 Q N -0.910 118.887 119.800 -0.004 0.000 2.079 364 Q HA -0.087 4.255 4.340 0.004 0.000 0.200 364 Q C 2.060 178.104 176.000 0.074 0.000 0.974 364 Q CA 1.310 57.129 55.803 0.027 0.000 0.840 364 Q CB -0.275 28.475 28.738 0.019 0.000 0.898 364 Q HN 0.477 nan 8.270 nan 0.000 0.430 365 A N 1.503 124.361 122.820 0.063 0.000 1.902 365 A HA -0.211 4.111 4.320 0.004 0.000 0.217 365 A C 2.033 179.734 177.584 0.194 0.000 1.181 365 A CA 1.389 53.506 52.037 0.133 0.000 0.623 365 A CB -0.408 18.598 19.000 0.009 0.000 0.818 365 A HN 0.214 nan 8.150 nan 0.000 0.443 366 R N -0.418 120.139 120.500 0.094 0.000 2.081 366 R HA -0.100 4.242 4.340 0.004 0.000 0.235 366 R C 1.797 178.132 176.300 0.059 0.000 1.131 366 R CA 1.426 57.568 56.100 0.071 0.000 0.960 366 R CB -0.387 29.932 30.300 0.032 0.000 0.856 366 R HN 0.494 nan 8.270 nan 0.000 0.436 367 N N 0.765 119.497 118.700 0.052 0.000 2.188 367 N HA -0.127 4.615 4.740 0.004 0.000 0.184 367 N C 1.489 177.020 175.510 0.034 0.000 1.018 367 N CA 0.982 54.052 53.050 0.034 0.000 0.858 367 N CB -0.135 38.369 38.487 0.028 0.000 0.989 367 N HN 0.208 nan 8.380 nan 0.000 0.426 368 E N -0.111 120.138 120.200 0.082 0.000 2.265 368 E HA -0.063 4.289 4.350 0.004 0.000 0.196 368 E C 1.055 177.587 176.600 -0.114 0.000 0.996 368 E CA 0.957 57.386 56.400 0.049 0.000 0.832 368 E CB -0.186 29.679 29.700 0.274 0.000 0.756 368 E HN 0.492 nan 8.360 nan 0.000 0.491 369 G N 0.142 108.907 108.800 -0.058 0.000 2.148 369 G HA2 -0.244 3.719 3.960 0.004 0.000 0.203 369 G HA3 -0.244 3.719 3.960 0.004 0.000 0.203 369 G C -0.083 174.731 174.900 -0.143 0.000 0.993 369 G CA -0.045 44.986 45.100 -0.115 0.000 0.661 369 G HN 0.179 nan 8.290 nan 0.000 0.518 370 Y N 0.428 120.730 120.300 0.003 0.000 2.281 370 Y HA 0.464 5.016 4.550 0.003 0.000 0.337 370 Y C 0.921 176.822 175.900 0.001 0.000 1.304 370 Y CA 0.053 58.156 58.100 0.005 0.000 1.465 370 Y CB 0.581 39.046 38.460 0.009 0.000 1.350 370 Y HN 0.041 nan 8.280 nan 0.000 0.575 371 D N 1.239 121.748 120.400 0.182 0.000 2.631 371 D HA 0.146 4.788 4.640 0.004 0.000 0.227 371 D C -0.873 175.477 176.300 0.083 0.000 1.146 371 D CA -0.112 53.942 54.000 0.091 0.000 1.009 371 D CB -0.364 40.469 40.800 0.055 0.000 1.057 371 D HN 0.209 nan 8.370 nan 0.000 0.509 372 V N 2.067 122.031 119.914 0.083 0.000 2.720 372 V HA 0.018 4.140 4.120 0.004 0.000 0.307 372 V C 0.599 176.708 176.094 0.025 0.000 1.071 372 V CA 0.066 62.395 62.300 0.049 0.000 1.199 372 V CB 1.068 32.916 31.823 0.041 0.000 0.900 372 V HN 0.189 nan 8.190 nan 0.000 0.494 373 V N 5.249 125.172 119.914 0.015 0.000 2.569 373 V HA 0.493 4.615 4.120 0.004 0.000 0.301 373 V C -0.381 175.717 176.094 0.008 0.000 1.044 373 V CA -0.554 61.752 62.300 0.009 0.000 0.874 373 V CB 1.916 33.745 31.823 0.010 0.000 1.002 373 V HN 0.594 nan 8.190 nan 0.000 0.424 374 V N 3.148 123.063 119.914 0.002 0.000 2.604 374 V HA 0.910 5.032 4.120 0.004 0.000 0.305 374 V C 0.133 176.222 176.094 -0.008 0.000 1.043 374 V CA -0.496 61.803 62.300 -0.002 0.000 0.888 374 V CB 1.925 33.739 31.823 -0.016 0.000 0.995 374 V HN 1.043 nan 8.190 nan 0.000 0.429 375 A N 4.394 127.210 122.820 -0.007 0.000 2.357 375 A HA 0.762 5.084 4.320 0.004 0.000 0.295 375 A C -0.645 176.911 177.584 -0.046 0.000 1.121 375 A CA -0.656 51.367 52.037 -0.023 0.000 0.742 375 A CB 1.162 20.158 19.000 -0.006 0.000 1.181 375 A HN 0.740 nan 8.150 nan 0.000 0.454 376 K N 2.616 122.960 120.400 -0.092 0.000 2.345 376 K HA 0.663 4.985 4.320 0.004 0.000 0.255 376 K C -2.110 174.387 176.600 -0.171 0.000 0.934 376 K CA -0.499 55.713 56.287 -0.125 0.000 0.801 376 K CB 1.330 33.698 32.500 -0.220 0.000 1.137 376 K HN 0.545 nan 8.250 nan 0.000 0.424 377 F N 6.235 125.982 119.950 -0.338 0.000 2.518 377 F HA 0.491 5.020 4.527 0.004 0.000 0.323 377 F C -2.464 173.116 175.800 -0.367 0.000 1.129 377 F CA -2.193 55.526 58.000 -0.469 0.000 0.920 377 F CB 1.822 40.568 39.000 -0.424 0.000 1.160 377 F HN 0.391 nan 8.300 nan 0.000 0.440 378 P HA 0.190 nan 4.420 nan 0.000 0.286 378 P C 0.095 177.029 177.300 -0.610 0.000 1.261 378 P CA -0.187 62.625 63.100 -0.480 0.000 0.821 378 P CB 1.129 32.690 31.700 -0.231 0.000 1.013 379 F N 0.613 120.484 119.950 -0.132 0.000 2.699 379 F HA -0.083 4.446 4.527 0.003 0.000 0.298 379 F C 2.331 178.070 175.800 -0.102 0.000 1.154 379 F CA 1.422 59.374 58.000 -0.080 0.000 1.457 379 F CB -1.231 37.746 39.000 -0.039 0.000 1.106 379 F HN 0.297 nan 8.300 nan 0.000 0.585 380 T N -3.018 111.556 114.554 0.034 0.000 3.051 380 T HA 0.010 4.362 4.350 0.004 0.000 0.269 380 T C 1.695 176.557 174.700 0.271 0.000 1.127 380 T CA 0.877 63.035 62.100 0.096 0.000 1.107 380 T CB -0.278 68.644 68.868 0.089 0.000 0.898 380 T HN 0.200 nan 8.240 nan 0.000 0.517 381 A N 0.879 123.745 122.820 0.077 0.000 2.465 381 A HA 0.327 4.649 4.320 0.004 0.000 0.255 381 A C 0.706 178.484 177.584 0.322 0.000 1.274 381 A CA -0.600 51.521 52.037 0.141 0.000 0.920 381 A CB -0.079 18.918 19.000 -0.006 0.000 1.033 381 A HN 0.463 nan 8.150 nan 0.000 0.516 382 N N 0.469 119.393 118.700 0.374 0.000 2.424 382 N HA 0.427 5.169 4.740 0.004 0.000 0.271 382 N C 0.995 176.747 175.510 0.403 0.000 0.985 382 N CA 0.531 53.851 53.050 0.450 0.000 0.921 382 N CB 1.726 40.556 38.487 0.573 0.000 1.149 382 N HN 0.052 nan 8.380 nan 0.000 0.492 383 A N 4.417 127.435 122.820 0.329 0.000 1.883 383 A HA -0.202 4.120 4.320 0.004 0.000 0.217 383 A C 2.032 179.722 177.584 0.176 0.000 1.186 383 A CA 1.557 53.743 52.037 0.249 0.000 0.624 383 A CB -0.342 18.800 19.000 0.237 0.000 0.822 383 A HN 0.726 nan 8.150 nan 0.000 0.444 384 K N 0.164 120.636 120.400 0.121 0.000 2.063 384 K HA -0.029 4.293 4.320 0.004 0.000 0.208 384 K C 2.019 178.630 176.600 0.019 0.000 1.048 384 K CA 1.721 58.034 56.287 0.044 0.000 0.928 384 K CB -0.674 31.844 32.500 0.030 0.000 0.713 384 K HN 0.345 nan 8.250 nan 0.000 0.442 385 A N 0.470 123.308 122.820 0.031 0.000 1.883 385 A HA -0.222 4.100 4.320 0.004 0.000 0.217 385 A C 2.102 179.618 177.584 -0.113 0.000 1.186 385 A CA 1.865 53.841 52.037 -0.101 0.000 0.624 385 A CB -0.934 18.021 19.000 -0.075 0.000 0.822 385 A HN 0.495 nan 8.150 nan 0.000 0.444 386 H N -0.933 118.147 119.070 0.016 0.000 2.353 386 H HA -0.102 4.457 4.556 0.003 0.000 0.300 386 H C 2.508 177.835 175.328 -0.001 0.000 1.090 386 H CA 1.426 57.478 56.048 0.008 0.000 1.327 386 H CB -0.594 29.186 29.762 0.029 0.000 1.383 386 H HN 0.529 nan 8.280 nan 0.000 0.508 387 G N 0.426 109.300 108.800 0.123 0.000 2.422 387 G HA2 -0.197 3.766 3.960 0.004 0.000 0.218 387 G HA3 -0.197 3.766 3.960 0.004 0.000 0.218 387 G C 1.933 176.855 174.900 0.037 0.000 1.146 387 G CA 0.949 46.090 45.100 0.069 0.000 0.769 387 G HN 0.259 nan 8.290 nan 0.000 0.547 388 V N 0.695 120.584 119.914 -0.042 0.000 2.490 388 V HA 0.179 4.301 4.120 0.004 0.000 0.250 388 V C 2.317 178.382 176.094 -0.048 0.000 1.061 388 V CA 1.967 64.180 62.300 -0.145 0.000 1.064 388 V CB -0.503 31.100 31.823 -0.367 0.000 0.670 388 V HN 0.925 nan 8.190 nan 0.000 0.461 389 G N 0.421 109.211 108.800 -0.016 0.000 2.154 389 G HA2 -0.180 3.782 3.960 0.004 0.000 0.186 389 G HA3 -0.180 3.782 3.960 0.004 0.000 0.186 389 G C -0.088 174.759 174.900 -0.087 0.000 1.000 389 G CA 0.155 45.267 45.100 0.020 0.000 0.664 389 G HN 0.587 nan 8.290 nan 0.000 0.513 390 D N -0.061 120.248 120.400 -0.153 0.000 2.381 390 D HA 0.432 5.074 4.640 0.004 0.000 0.245 390 D C -1.727 174.463 176.300 -0.183 0.000 1.297 390 D CA -1.219 52.691 54.000 -0.150 0.000 0.931 390 D CB 1.552 42.279 40.800 -0.122 0.000 1.334 390 D HN 0.035 nan 8.370 nan 0.000 0.535 391 P HA 0.090 nan 4.420 nan 0.000 0.256 391 P C 0.111 177.379 177.300 -0.052 0.000 1.384 391 P CA -0.110 62.834 63.100 -0.260 0.000 0.879 391 P CB -0.029 31.268 31.700 -0.673 0.000 1.403 392 S N -0.771 114.918 115.700 -0.017 0.000 2.655 392 S HA 0.618 5.090 4.470 0.004 0.000 0.265 392 S C 0.731 175.424 174.600 0.155 0.000 1.240 392 S CA 0.409 58.645 58.200 0.059 0.000 0.986 392 S CB 0.405 63.628 63.200 0.037 0.000 0.985 392 S HN 0.448 nan 8.310 nan 0.000 0.562 393 G N -0.184 108.710 108.800 0.157 0.000 2.698 393 G HA2 0.294 4.256 3.960 0.004 0.000 0.225 393 G HA3 0.294 4.256 3.960 0.004 0.000 0.225 393 G C -0.808 174.217 174.900 0.208 0.000 1.345 393 G CA -0.190 44.984 45.100 0.123 0.000 0.871 393 G HN 2.127 nan 8.290 nan 0.000 0.540 394 F N -4.048 115.974 119.950 0.119 0.000 2.926 394 F HA 0.753 5.282 4.527 0.004 0.000 0.321 394 F C -0.873 174.788 175.800 -0.231 0.000 1.168 394 F CA -1.296 56.556 58.000 -0.246 0.000 0.890 394 F CB 0.894 39.803 39.000 -0.152 0.000 1.357 394 F HN 0.887 nan 8.300 nan 0.000 0.468 395 V N 1.627 121.595 119.914 0.090 0.000 2.483 395 V HA 0.525 4.647 4.120 0.004 0.000 0.297 395 V C -0.900 175.324 176.094 0.216 0.000 1.027 395 V CA -0.821 61.538 62.300 0.098 0.000 0.855 395 V CB 1.644 33.411 31.823 -0.092 0.000 0.995 395 V HN 0.805 nan 8.190 nan 0.000 0.424 396 K N 5.731 126.301 120.400 0.283 0.000 2.483 396 K HA 0.666 4.988 4.320 0.004 0.000 0.256 396 K C -1.531 175.154 176.600 0.141 0.000 0.961 396 K CA -0.549 55.846 56.287 0.181 0.000 0.873 396 K CB 1.218 33.851 32.500 0.220 0.000 1.107 396 K HN 0.618 nan 8.250 nan 0.000 0.432 397 L N 4.006 125.274 121.223 0.075 0.000 2.325 397 L HA 0.570 4.912 4.340 0.004 0.000 0.278 397 L C -0.616 176.286 176.870 0.054 0.000 1.023 397 L CA -1.357 53.524 54.840 0.068 0.000 0.811 397 L CB 1.968 44.086 42.059 0.099 0.000 1.249 397 L HN 0.294 nan 8.230 nan 0.000 0.431 398 V N 1.935 121.863 119.914 0.024 0.000 2.444 398 V HA 0.797 4.919 4.120 0.004 0.000 0.294 398 V C -0.046 176.033 176.094 -0.024 0.000 1.022 398 V CA -0.380 61.923 62.300 0.004 0.000 0.850 398 V CB 1.472 33.301 31.823 0.011 0.000 0.992 398 V HN 0.916 nan 8.190 nan 0.000 0.426 399 A N 3.275 126.088 122.820 -0.011 0.000 2.479 399 A HA 0.804 5.127 4.320 0.004 0.000 0.296 399 A C -1.165 176.409 177.584 -0.016 0.000 1.121 399 A CA -0.678 51.349 52.037 -0.017 0.000 0.743 399 A CB 1.750 20.762 19.000 0.020 0.000 1.323 399 A HN 0.798 nan 8.150 nan 0.000 0.415 400 D N 0.223 120.618 120.400 -0.009 0.000 2.210 400 D HA 0.542 5.184 4.640 0.004 0.000 0.249 400 D C 0.950 177.276 176.300 0.044 0.000 1.078 400 D CA 0.359 54.386 54.000 0.046 0.000 0.875 400 D CB 1.537 42.399 40.800 0.104 0.000 1.175 400 D HN 0.578 nan 8.370 nan 0.000 0.440 401 A N 3.855 126.696 122.820 0.035 0.000 2.209 401 A HA -0.066 4.256 4.320 0.004 0.000 0.212 401 A C 1.923 179.480 177.584 -0.044 0.000 1.158 401 A CA 0.750 52.787 52.037 0.000 0.000 0.742 401 A CB -0.364 18.635 19.000 -0.003 0.000 0.790 401 A HN 0.661 nan 8.150 nan 0.000 0.472 402 K N -0.963 119.410 120.400 -0.045 0.000 1.987 402 K HA -0.200 4.122 4.320 0.004 0.000 0.216 402 K C 0.968 177.291 176.600 -0.462 0.000 1.051 402 K CA 2.124 58.281 56.287 -0.216 0.000 0.942 402 K CB -0.176 32.284 32.500 -0.067 0.000 0.722 402 K HN 0.717 nan 8.250 nan 0.000 0.444 403 H N -3.109 115.973 119.070 0.019 0.000 3.233 403 H HA 0.259 4.817 4.556 0.004 0.000 0.263 403 H C 0.225 175.553 175.328 -0.001 0.000 1.168 403 H CA 0.303 56.356 56.048 0.008 0.000 1.159 403 H CB 1.808 31.575 29.762 0.008 0.000 1.593 403 H HN 0.493 nan 8.280 nan 0.000 0.580 404 G N 1.163 110.012 108.800 0.082 0.000 2.171 404 G HA2 -0.273 3.689 3.960 0.004 0.000 0.238 404 G HA3 -0.273 3.689 3.960 0.004 0.000 0.238 404 G C -0.296 174.629 174.900 0.043 0.000 1.039 404 G CA -0.251 44.876 45.100 0.045 0.000 0.759 404 G HN 0.436 nan 8.290 nan 0.000 0.501 405 E N -0.403 119.835 120.200 0.063 0.000 2.354 405 E HA 0.489 4.841 4.350 0.004 0.000 0.269 405 E C 1.079 177.688 176.600 0.016 0.000 1.036 405 E CA -0.532 55.890 56.400 0.037 0.000 0.876 405 E CB 0.912 30.641 29.700 0.049 0.000 1.009 405 E HN 0.375 nan 8.360 nan 0.000 0.416 406 L N 3.719 124.959 121.223 0.029 0.000 2.439 406 L HA 0.063 4.405 4.340 0.004 0.000 0.269 406 L C 0.944 177.816 176.870 0.004 0.000 1.179 406 L CA 0.117 54.994 54.840 0.060 0.000 0.828 406 L CB 0.372 42.541 42.059 0.182 0.000 1.106 406 L HN 0.595 nan 8.230 nan 0.000 0.467 407 L N 1.502 122.674 121.223 -0.085 0.000 2.685 407 L HA 0.425 4.767 4.340 0.004 0.000 0.235 407 L C 0.686 177.358 176.870 -0.329 0.000 1.070 407 L CA 0.062 54.771 54.840 -0.219 0.000 0.888 407 L CB 0.699 42.558 42.059 -0.332 0.000 1.203 407 L HN 0.768 nan 8.230 nan 0.000 0.499 408 G N -0.779 107.748 108.800 -0.454 0.000 2.519 408 G HA2 0.505 4.467 3.960 0.004 0.000 0.292 408 G HA3 0.505 4.467 3.960 0.004 0.000 0.292 408 G C -1.680 172.647 174.900 -0.954 0.000 1.507 408 G CA -0.049 44.434 45.100 -1.028 0.000 0.806 408 G HN -0.039 nan 8.290 nan 0.000 0.523 409 G N -0.105 107.849 108.800 -1.411 0.000 2.687 409 G HA2 0.687 4.649 3.960 0.004 0.000 0.301 409 G HA3 0.687 4.649 3.960 0.004 0.000 0.301 409 G C -1.408 172.988 174.900 -0.841 0.000 1.416 409 G CA -0.592 44.169 45.100 -0.565 0.000 1.005 409 G HN 0.691 nan 8.290 nan 0.000 0.509 410 H N 2.103 121.204 119.070 0.052 0.000 2.934 410 H HA 0.468 5.026 4.556 0.004 0.000 0.340 410 H C -0.575 174.822 175.328 0.115 0.000 1.008 410 H CA -0.358 55.735 56.048 0.075 0.000 1.317 410 H CB 1.907 31.720 29.762 0.085 0.000 1.670 410 H HN 0.617 nan 8.280 nan 0.000 0.516 411 L N 0.198 121.472 121.223 0.085 0.000 2.415 411 L HA 0.829 5.171 4.340 0.004 0.000 0.256 411 L C -0.883 175.863 176.870 -0.206 0.000 1.010 411 L CA -1.336 53.460 54.840 -0.073 0.000 0.826 411 L CB 2.671 44.754 42.059 0.039 0.000 1.405 411 L HN 0.320 nan 8.230 nan 0.000 0.410 412 V N 0.302 119.994 119.914 -0.370 0.000 2.668 412 V HA 1.011 5.133 4.120 0.004 0.000 0.304 412 V C -0.347 175.679 176.094 -0.112 0.000 1.071 412 V CA 0.857 62.987 62.300 -0.283 0.000 0.894 412 V CB 1.436 33.019 31.823 -0.400 0.000 1.008 412 V HN 1.308 nan 8.190 nan 0.000 0.425 413 G N 3.658 112.400 108.800 -0.095 0.000 2.328 413 G HA2 0.317 4.279 3.960 0.004 0.000 0.295 413 G HA3 0.317 4.279 3.960 0.004 0.000 0.295 413 G C -1.498 173.278 174.900 -0.206 0.000 1.413 413 G CA -0.707 44.303 45.100 -0.150 0.000 0.817 413 G HN 1.391 nan 8.290 nan 0.000 0.546 414 H N 1.194 120.062 119.070 -0.337 0.000 3.184 414 H HA 0.263 4.822 4.556 0.004 0.000 0.274 414 H C 0.565 175.763 175.328 -0.218 0.000 0.962 414 H CA 1.698 57.599 56.048 -0.245 0.000 1.441 414 H CB 0.066 29.684 29.762 -0.240 0.000 1.518 414 H HN 0.522 nan 8.280 nan 0.000 0.539 415 D N 2.969 123.077 120.400 -0.487 0.000 2.737 415 D HA -0.201 4.442 4.640 0.004 0.000 0.233 415 D C 1.432 177.612 176.300 -0.199 0.000 1.155 415 D CA 0.997 54.798 54.000 -0.331 0.000 0.667 415 D CB -1.273 39.333 40.800 -0.323 0.000 1.060 415 D HN 0.496 nan 8.370 nan 0.000 0.427 416 V N -2.890 116.908 119.914 -0.193 0.000 2.913 416 V HA -0.095 4.027 4.120 0.004 0.000 0.260 416 V C 2.534 178.563 176.094 -0.109 0.000 1.098 416 V CA 1.681 63.916 62.300 -0.110 0.000 1.121 416 V CB -0.510 31.280 31.823 -0.056 0.000 0.714 416 V HN 0.355 nan 8.190 nan 0.000 0.487 417 A N 0.615 123.318 122.820 -0.194 0.000 1.986 417 A HA -0.202 4.120 4.320 0.004 0.000 0.220 417 A C 2.135 179.673 177.584 -0.077 0.000 1.171 417 A CA 1.925 53.840 52.037 -0.203 0.000 0.640 417 A CB -0.494 18.273 19.000 -0.388 0.000 0.811 417 A HN 0.591 nan 8.150 nan 0.000 0.451 418 E N -0.165 120.008 120.200 -0.045 0.000 2.418 418 E HA -0.023 4.329 4.350 0.004 0.000 0.197 418 E C 1.496 178.095 176.600 -0.002 0.000 1.026 418 E CA 0.460 56.853 56.400 -0.012 0.000 0.862 418 E CB -0.205 29.492 29.700 -0.004 0.000 0.799 418 E HN 0.723 nan 8.360 nan 0.000 0.518 419 L N 0.173 121.398 121.223 0.004 0.000 2.591 419 L HA 0.084 4.426 4.340 0.004 0.000 0.228 419 L C 2.086 178.976 176.870 0.032 0.000 1.133 419 L CA 0.002 54.865 54.840 0.037 0.000 0.880 419 L CB -0.175 41.925 42.059 0.068 0.000 1.033 419 L HN 0.055 nan 8.230 nan 0.000 0.450 420 L N 0.045 121.266 121.223 -0.003 0.000 2.109 420 L HA -0.074 4.268 4.340 0.004 0.000 0.207 420 L C -0.114 176.705 176.870 -0.084 0.000 1.086 420 L CA 0.925 55.742 54.840 -0.037 0.000 0.760 420 L CB -1.670 40.359 42.059 -0.051 0.000 0.910 420 L HN 0.186 nan 8.230 nan 0.000 0.437 421 P HA -0.298 nan 4.420 nan 0.000 0.218 421 P C 1.431 178.699 177.300 -0.054 0.000 1.165 421 P CA 1.731 64.797 63.100 -0.056 0.000 0.922 421 P CB 0.035 31.719 31.700 -0.026 0.000 0.794 422 E N -0.649 119.549 120.200 -0.004 0.000 2.085 422 E HA -0.195 4.157 4.350 0.004 0.000 0.194 422 E C 1.910 178.500 176.600 -0.016 0.000 0.994 422 E CA 1.079 57.497 56.400 0.029 0.000 0.801 422 E CB -0.495 29.291 29.700 0.144 0.000 0.743 422 E HN 0.161 nan 8.360 nan 0.000 0.453 423 L N 0.303 121.489 121.223 -0.062 0.000 2.027 423 L HA -0.139 4.203 4.340 0.004 0.000 0.206 423 L C 2.949 179.523 176.870 -0.493 0.000 1.074 423 L CA 1.699 56.420 54.840 -0.199 0.000 0.745 423 L CB -0.813 41.127 42.059 -0.197 0.000 0.898 423 L HN 0.302 nan 8.230 nan 0.000 0.433 424 T N -1.810 112.395 114.554 -0.582 0.000 2.951 424 T HA -0.154 4.198 4.350 0.004 0.000 0.268 424 T C 1.812 176.371 174.700 -0.235 0.000 1.073 424 T CA 0.823 62.596 62.100 -0.545 0.000 1.134 424 T CB -0.364 68.263 68.868 -0.403 0.000 0.884 424 T HN 0.134 nan 8.240 nan 0.000 0.479 425 L N 1.745 122.899 121.223 -0.115 0.000 2.027 425 L HA 0.305 4.647 4.340 0.004 0.000 0.206 425 L C 2.853 179.777 176.870 0.091 0.000 1.074 425 L CA 1.788 56.663 54.840 0.058 0.000 0.745 425 L CB -1.197 40.895 42.059 0.055 0.000 0.898 425 L HN 0.319 nan 8.230 nan 0.000 0.433 426 A N -1.145 121.666 122.820 -0.016 0.000 1.902 426 A HA -0.234 4.088 4.320 0.004 0.000 0.217 426 A C 2.297 179.863 177.584 -0.029 0.000 1.181 426 A CA 1.667 53.691 52.037 -0.022 0.000 0.623 426 A CB -0.739 18.204 19.000 -0.095 0.000 0.818 426 A HN 0.597 nan 8.150 nan 0.000 0.443 427 Q N -0.325 119.429 119.800 -0.076 0.000 2.167 427 Q HA -0.176 4.166 4.340 0.004 0.000 0.202 427 Q C 2.197 178.130 176.000 -0.112 0.000 0.970 427 Q CA 1.714 57.488 55.803 -0.049 0.000 0.855 427 Q CB -0.205 28.542 28.738 0.015 0.000 0.911 427 Q HN 0.529 nan 8.270 nan 0.000 0.438 428 R N -0.575 119.811 120.500 -0.191 0.000 2.092 428 R HA -0.125 4.217 4.340 0.004 0.000 0.231 428 R C 0.672 176.588 176.300 -0.641 0.000 1.119 428 R CA 1.529 57.364 56.100 -0.441 0.000 0.970 428 R CB -0.494 29.488 30.300 -0.529 0.000 0.864 428 R HN 0.253 nan 8.270 nan 0.000 0.440 429 W N 1.694 122.959 121.300 -0.059 0.000 2.937 429 W HA 0.345 5.007 4.660 0.003 0.000 0.435 429 W C -0.582 175.905 176.519 -0.053 0.000 0.912 429 W CA -0.539 56.775 57.345 -0.052 0.000 2.209 429 W CB 0.292 29.719 29.460 -0.054 0.000 1.144 429 W HN 0.050 nan 8.180 nan 0.000 0.762 430 D N 1.187 121.614 120.400 0.045 0.000 2.705 430 D HA -0.190 4.452 4.640 0.004 0.000 0.240 430 D C -0.541 175.769 176.300 0.017 0.000 1.137 430 D CA 0.924 54.934 54.000 0.016 0.000 0.677 430 D CB -1.359 39.444 40.800 0.005 0.000 1.049 430 D HN 0.292 nan 8.370 nan 0.000 0.427 431 L N 0.987 122.215 121.223 0.007 0.000 2.280 431 L HA 0.287 4.630 4.340 0.004 0.000 0.287 431 L C 1.547 178.378 176.870 -0.065 0.000 1.023 431 L CA -0.491 54.331 54.840 -0.030 0.000 0.819 431 L CB 1.546 43.580 42.059 -0.042 0.000 1.212 431 L HN 0.054 nan 8.230 nan 0.000 0.420 432 T N -0.511 114.006 114.554 -0.061 0.000 2.814 432 T HA 0.390 4.742 4.350 0.004 0.000 0.284 432 T C 1.380 176.003 174.700 -0.129 0.000 0.998 432 T CA 0.017 62.081 62.100 -0.060 0.000 0.935 432 T CB 1.437 70.301 68.868 -0.006 0.000 1.167 432 T HN 0.547 nan 8.240 nan 0.000 0.545 433 A N 0.718 123.478 122.820 -0.101 0.000 1.917 433 A HA -0.079 4.244 4.320 0.004 0.000 0.219 433 A C 2.638 180.128 177.584 -0.156 0.000 1.182 433 A CA 2.326 54.280 52.037 -0.138 0.000 0.633 433 A CB -1.665 17.317 19.000 -0.031 0.000 0.819 433 A HN 0.817 nan 8.150 nan 0.000 0.448 434 S N -0.424 115.221 115.700 -0.091 0.000 2.383 434 S HA -0.164 4.308 4.470 0.004 0.000 0.229 434 S C 1.903 176.443 174.600 -0.100 0.000 1.030 434 S CA 1.772 59.926 58.200 -0.076 0.000 1.002 434 S CB -0.277 62.903 63.200 -0.033 0.000 0.829 434 S HN 0.692 nan 8.310 nan 0.000 0.467 435 E N 1.204 121.335 120.200 -0.115 0.000 2.046 435 E HA 0.063 4.415 4.350 0.004 0.000 0.190 435 E C 2.008 178.502 176.600 -0.177 0.000 0.982 435 E CA 0.573 56.904 56.400 -0.116 0.000 0.800 435 E CB -0.314 29.327 29.700 -0.098 0.000 0.756 435 E HN 0.371 nan 8.360 nan 0.000 0.449 436 L N 0.211 121.241 121.223 -0.322 0.000 2.131 436 L HA -0.119 4.223 4.340 0.004 0.000 0.210 436 L C 2.185 178.828 176.870 -0.379 0.000 1.092 436 L CA 0.996 55.494 54.840 -0.571 0.000 0.759 436 L CB -0.377 40.900 42.059 -1.303 0.000 0.903 436 L HN 0.135 nan 8.230 nan 0.000 0.435 437 A N -0.697 121.961 122.820 -0.270 0.000 2.172 437 A HA -0.085 4.237 4.320 0.004 0.000 0.216 437 A C 2.073 179.584 177.584 -0.122 0.000 1.154 437 A CA 0.932 52.838 52.037 -0.218 0.000 0.701 437 A CB -0.251 18.553 19.000 -0.328 0.000 0.789 437 A HN 0.236 nan 8.150 nan 0.000 0.465 438 R N -0.135 120.336 120.500 -0.048 0.000 2.362 438 R HA 0.109 4.452 4.340 0.004 0.000 0.227 438 R C 0.153 176.484 176.300 0.052 0.000 0.905 438 R CA -0.119 55.990 56.100 0.015 0.000 1.067 438 R CB -0.736 29.560 30.300 -0.007 0.000 1.078 438 R HN 0.659 nan 8.270 nan 0.000 0.516 439 N N 1.342 120.089 118.700 0.077 0.000 2.411 439 N HA 0.061 4.803 4.740 0.004 0.000 0.259 439 N C -0.577 175.028 175.510 0.159 0.000 1.103 439 N CA -0.114 52.977 53.050 0.069 0.000 0.954 439 N CB 0.996 39.507 38.487 0.039 0.000 1.085 439 N HN -0.253 nan 8.380 nan 0.000 0.485 440 V N 3.744 123.706 119.914 0.080 0.000 2.555 440 V HA 0.056 4.179 4.120 0.004 0.000 0.286 440 V C -0.335 175.788 176.094 0.047 0.000 1.044 440 V CA -0.028 62.354 62.300 0.137 0.000 1.026 440 V CB 0.541 32.413 31.823 0.082 0.000 0.981 440 V HN 0.668 nan 8.190 nan 0.000 0.480 441 H N 1.429 120.554 119.070 0.092 0.000 2.481 441 H HA 0.400 4.959 4.556 0.004 0.000 0.333 441 H C 0.418 175.803 175.328 0.095 0.000 1.066 441 H CA -0.425 55.676 56.048 0.088 0.000 1.209 441 H CB 1.085 30.900 29.762 0.088 0.000 1.445 441 H HN 0.673 nan 8.280 nan 0.000 0.488 442 T N 2.276 116.921 114.554 0.153 0.000 2.946 442 T HA -0.072 4.280 4.350 0.004 0.000 0.312 442 T C 0.031 174.843 174.700 0.186 0.000 1.066 442 T CA 0.581 62.762 62.100 0.135 0.000 1.138 442 T CB -0.153 68.762 68.868 0.078 0.000 1.014 442 T HN 0.566 nan 8.240 nan 0.000 0.544 443 H N 3.283 122.399 119.070 0.077 0.000 2.495 443 H HA 0.526 5.084 4.556 0.003 0.000 0.348 443 H C -2.371 172.994 175.328 0.061 0.000 1.113 443 H CA -1.955 54.138 56.048 0.075 0.000 1.195 443 H CB 1.225 31.027 29.762 0.067 0.000 1.521 443 H HN 0.356 nan 8.280 nan 0.000 0.509 444 P HA 0.280 nan 4.420 nan 0.000 0.304 444 P C -1.339 175.883 177.300 -0.129 0.000 1.366 444 P CA -0.583 62.164 63.100 -0.589 0.000 0.859 444 P CB 1.634 32.872 31.700 -0.769 0.000 0.961 445 T N -0.759 113.809 114.554 0.023 0.000 2.883 445 T HA 0.356 4.708 4.350 0.004 0.000 0.296 445 T C 1.305 176.080 174.700 0.125 0.000 1.117 445 T CA -0.884 61.255 62.100 0.066 0.000 1.006 445 T CB 1.060 69.980 68.868 0.088 0.000 1.191 445 T HN 0.034 nan 8.240 nan 0.000 0.508 446 M N 1.487 121.153 119.600 0.110 0.000 2.175 446 M HA -0.049 4.433 4.480 0.004 0.000 0.264 446 M C 2.614 179.061 176.300 0.245 0.000 1.063 446 M CA 1.951 57.360 55.300 0.181 0.000 1.119 446 M CB -1.703 30.911 32.600 0.024 0.000 1.377 446 M HN 0.947 nan 8.290 nan 0.000 0.415 447 S N 0.598 116.399 115.700 0.170 0.000 2.420 447 S HA -0.194 4.278 4.470 0.004 0.000 0.237 447 S C 1.533 176.137 174.600 0.006 0.000 1.023 447 S CA 1.437 59.734 58.200 0.161 0.000 0.991 447 S CB -0.759 62.611 63.200 0.283 0.000 0.792 447 S HN 0.583 nan 8.310 nan 0.000 0.488 448 E N 1.696 121.921 120.200 0.042 0.000 2.209 448 E HA -0.069 4.283 4.350 0.004 0.000 0.196 448 E C 2.356 178.797 176.600 -0.264 0.000 0.993 448 E CA 0.898 57.240 56.400 -0.097 0.000 0.819 448 E CB -0.459 29.288 29.700 0.079 0.000 0.745 448 E HN 0.778 nan 8.360 nan 0.000 0.477 449 A N 1.322 124.077 122.820 -0.109 0.000 1.902 449 A HA -0.165 4.158 4.320 0.004 0.000 0.217 449 A C 2.189 179.485 177.584 -0.481 0.000 1.181 449 A CA 1.011 52.904 52.037 -0.240 0.000 0.623 449 A CB -0.570 18.457 19.000 0.045 0.000 0.818 449 A HN 0.135 nan 8.150 nan 0.000 0.443 450 L N -0.940 120.014 121.223 -0.447 0.000 2.017 450 L HA -0.266 4.076 4.340 0.004 0.000 0.208 450 L C 2.884 178.968 176.870 -1.310 0.000 1.073 450 L CA 1.907 56.291 54.840 -0.759 0.000 0.745 450 L CB -0.763 40.964 42.059 -0.552 0.000 0.894 450 L HN 0.574 nan 8.230 nan 0.000 0.432 451 Q N 0.159 119.328 119.800 -1.051 0.000 2.077 451 Q HA -0.251 4.091 4.340 0.004 0.000 0.206 451 Q C 2.172 177.948 176.000 -0.373 0.000 0.989 451 Q CA 1.721 57.090 55.803 -0.723 0.000 0.853 451 Q CB 0.080 28.483 28.738 -0.559 0.000 0.907 451 Q HN 0.429 nan 8.270 nan 0.000 0.418 452 E N -0.068 119.829 120.200 -0.504 0.000 2.077 452 E HA -0.185 4.167 4.350 0.004 0.000 0.193 452 E C 2.157 178.572 176.600 -0.309 0.000 0.989 452 E CA 1.151 57.281 56.400 -0.451 0.000 0.800 452 E CB -0.542 28.469 29.700 -1.149 0.000 0.746 452 E HN 0.470 nan 8.360 nan 0.000 0.452 453 C N 0.370 119.406 119.300 -0.440 0.000 2.413 453 C HA -0.118 4.344 4.460 0.004 0.000 0.277 453 C C 2.559 177.511 174.990 -0.065 0.000 1.265 453 C CA 0.431 59.301 59.018 -0.246 0.000 1.752 453 C CB -1.440 26.137 27.740 -0.271 0.000 1.998 453 C HN 0.371 nan 8.230 nan 0.000 0.489 454 F N -0.033 119.854 119.950 -0.105 0.000 2.102 454 F HA -0.216 4.313 4.527 0.004 0.000 0.298 454 F C 2.526 178.242 175.800 -0.141 0.000 1.105 454 F CA 1.758 59.680 58.000 -0.130 0.000 1.239 454 F CB -0.733 38.152 39.000 -0.192 0.000 0.991 454 F HN 0.354 nan 8.300 nan 0.000 0.474 455 H N -0.477 118.658 119.070 0.109 0.000 2.387 455 H HA -0.096 4.462 4.556 0.004 0.000 0.299 455 H C 2.442 177.786 175.328 0.027 0.000 1.090 455 H CA 1.207 57.287 56.048 0.054 0.000 1.332 455 H CB -0.779 28.994 29.762 0.018 0.000 1.386 455 H HN 0.285 nan 8.280 nan 0.000 0.516 456 G N 0.601 109.473 108.800 0.119 0.000 2.440 456 G HA2 -0.220 3.743 3.960 0.004 0.000 0.218 456 G HA3 -0.220 3.743 3.960 0.004 0.000 0.218 456 G C 1.429 176.349 174.900 0.032 0.000 1.154 456 G CA 0.687 45.825 45.100 0.063 0.000 0.767 456 G HN 0.144 nan 8.290 nan 0.000 0.552 457 L N 0.614 121.865 121.223 0.047 0.000 2.027 457 L HA 0.015 4.357 4.340 0.004 0.000 0.206 457 L C 3.142 180.016 176.870 0.007 0.000 1.074 457 L CA 0.826 55.685 54.840 0.032 0.000 0.745 457 L CB -1.227 40.870 42.059 0.063 0.000 0.898 457 L HN 0.117 nan 8.230 nan 0.000 0.433 458 V N -0.928 118.994 119.914 0.013 0.000 2.626 458 V HA 0.031 4.153 4.120 0.004 0.000 0.252 458 V C 1.710 177.786 176.094 -0.030 0.000 1.067 458 V CA 1.544 63.841 62.300 -0.005 0.000 1.081 458 V CB -0.390 31.430 31.823 -0.005 0.000 0.686 458 V HN 0.653 nan 8.190 nan 0.000 0.468 459 G N -2.263 106.507 108.800 -0.051 0.000 2.838 459 G HA2 0.127 4.089 3.960 0.004 0.000 0.118 459 G HA3 0.127 4.089 3.960 0.004 0.000 0.118 459 G C -0.621 174.093 174.900 -0.310 0.000 1.028 459 G CA -0.421 44.556 45.100 -0.206 0.000 1.360 459 G HN 0.299 nan 8.290 nan 0.000 0.575 460 H N 0.826 119.951 119.070 0.091 0.000 2.538 460 H HA 0.626 5.184 4.556 0.004 0.000 0.353 460 H C 0.241 175.625 175.328 0.094 0.000 1.109 460 H CA -0.424 55.676 56.048 0.086 0.000 1.192 460 H CB 1.533 31.334 29.762 0.065 0.000 1.555 460 H HN 0.283 nan 8.280 nan 0.000 0.518 461 M N 1.997 121.729 119.600 0.220 0.000 2.113 461 M HA 0.115 4.597 4.480 0.004 0.000 0.288 461 M C 1.171 177.506 176.300 0.059 0.000 1.225 461 M CA 0.434 55.803 55.300 0.115 0.000 1.148 461 M CB 0.731 33.410 32.600 0.132 0.000 1.388 461 M HN 0.547 nan 8.290 nan 0.000 0.469 462 I N -0.339 120.196 120.570 -0.058 0.000 3.443 462 I HA -0.005 4.167 4.170 0.004 0.000 0.277 462 I C 0.855 176.985 176.117 0.022 0.000 1.169 462 I CA 0.238 61.503 61.300 -0.059 0.000 1.419 462 I CB 0.067 37.958 38.000 -0.182 0.000 1.331 462 I HN 0.605 nan 8.210 nan 0.000 0.458 463 N N 1.446 120.179 118.700 0.055 0.000 2.597 463 N HA 0.261 5.003 4.740 0.004 0.000 0.269 463 N C -0.849 174.881 175.510 0.366 0.000 1.204 463 N CA 0.270 53.411 53.050 0.152 0.000 0.947 463 N CB 0.577 39.145 38.487 0.135 0.000 1.258 463 N HN 0.136 nan 8.380 nan 0.000 0.508 464 F N 0.000 120.029 119.950 0.132 0.000 2.286 464 F HA 0.000 4.529 4.527 0.004 0.000 0.279 464 F CA 0.000 58.096 58.000 0.160 0.000 1.383 464 F CB 0.000 39.208 39.000 0.346 0.000 1.145 464 F HN 0.000 nan 8.300 nan 0.000 0.574