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 1dgf_1_A DATA FIRST_RESID 5 DATA SEQUENCE RDPASDQMQH WKEQRAAQKA DVLTTGAGNP VGDKLNVITV GPRGPLLVQD DATA SEQUENCE VVFTDEMAHF DRERIPERVV HAKGAGAFGY FEVTHDITKY SKAKVFEHIG DATA SEQUENCE KKTPIAVRFS TVAGESGSAD TVRDPRGFAV KFYTEDGNWD LVGNNTPIFF DATA SEQUENCE IRDPILFPSF IHSQKRNPQT HLKDPDMVWD FWSLRPESLH QVSFLFSDRG DATA SEQUENCE IPDGHRHMNG YGSHTFKLVN ANGEAVYCKF HYKTDQGIKN LSVEDAARLS DATA SEQUENCE QEDPDYGIRD LFNAIATGKY PSWTFYIQVM TFNQAETFPF NPFDLTKVWP DATA SEQUENCE HKDYPLIPVG KLVLNRNPVN YFAEVEQIAF DPSNMPPGIE ASPDKMLQGR DATA SEQUENCE LFAYPDTHRH RLGPNYLHIP VNCPYRARVA NYQRDGPMCM QDNQGGAPNY DATA SEQUENCE YPNSFGAPEQ QPSALEHSIQ YSGEVRRFNT ANDDNVTQVR AFYVNVLNEE DATA SEQUENCE QRKRLCENIA GHLKDAQIFI QKKAVKNFTE VHPDYGSHIQ ALLDKYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.331 176.300 0.052 0.000 0.893 5 R CA 0.000 56.118 56.100 0.030 0.000 0.921 5 R CB 0.000 30.306 30.300 0.010 0.000 0.687 6 D N 0.883 121.315 120.400 0.053 0.000 2.368 6 D HA 0.063 4.704 4.640 0.001 0.000 0.240 6 D C -1.851 174.521 176.300 0.121 0.000 1.169 6 D CA -1.243 52.807 54.000 0.082 0.000 0.906 6 D CB 0.695 41.537 40.800 0.070 0.000 1.187 6 D HN 0.056 nan 8.370 nan 0.000 0.435 7 P HA -0.180 nan 4.420 nan 0.000 0.216 7 P C 1.358 178.834 177.300 0.293 0.000 1.153 7 P CA 2.577 65.866 63.100 0.315 0.000 0.858 7 P CB -0.022 31.878 31.700 0.333 0.000 0.789 8 A N -0.732 122.226 122.820 0.230 0.000 1.883 8 A HA -0.208 4.113 4.320 0.001 0.000 0.217 8 A C 2.365 179.905 177.584 -0.073 0.000 1.186 8 A CA 2.367 54.385 52.037 -0.032 0.000 0.624 8 A CB -1.589 17.353 19.000 -0.096 0.000 0.822 8 A HN 0.135 nan 8.150 nan 0.000 0.444 9 S N 0.123 115.807 115.700 -0.027 0.000 2.399 9 S HA -0.114 4.356 4.470 0.001 0.000 0.231 9 S C 0.894 175.451 174.600 -0.073 0.000 1.022 9 S CA 1.334 59.506 58.200 -0.047 0.000 0.983 9 S CB -0.304 62.882 63.200 -0.023 0.000 0.803 9 S HN 0.580 nan 8.310 nan 0.000 0.480 10 D N 0.943 121.283 120.400 -0.100 0.000 2.370 10 D HA 0.055 4.696 4.640 0.001 0.000 0.230 10 D C 1.673 177.796 176.300 -0.296 0.000 1.143 10 D CA -0.013 53.823 54.000 -0.274 0.000 0.834 10 D CB -0.098 40.401 40.800 -0.502 0.000 0.944 10 D HN 0.271 nan 8.370 nan 0.000 0.504 11 Q N 0.531 120.290 119.800 -0.069 0.000 2.045 11 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 11 Q C 1.834 177.895 176.000 0.102 0.000 0.991 11 Q CA 1.259 57.101 55.803 0.065 0.000 0.851 11 Q CB -0.026 28.716 28.738 0.007 0.000 0.911 11 Q HN 0.344 nan 8.270 nan 0.000 0.418 12 M N -0.001 119.618 119.600 0.032 0.000 2.132 12 M HA -0.195 4.286 4.480 0.001 0.000 0.263 12 M C 2.252 178.639 176.300 0.145 0.000 1.065 12 M CA 1.641 56.988 55.300 0.079 0.000 1.122 12 M CB -0.319 32.281 32.600 -0.001 0.000 1.365 12 M HN 0.148 nan 8.290 nan 0.000 0.411 13 Q N 0.309 120.127 119.800 0.030 0.000 2.096 13 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 13 Q C 1.533 177.611 176.000 0.130 0.000 0.982 13 Q CA 2.033 57.854 55.803 0.031 0.000 0.850 13 Q CB -0.408 28.282 28.738 -0.080 0.000 0.901 13 Q HN 0.632 nan 8.270 nan 0.000 0.422 14 H N -2.428 116.732 119.070 0.150 0.000 2.389 14 H HA -0.110 4.447 4.556 0.001 0.000 0.299 14 H C 1.404 176.825 175.328 0.155 0.000 1.081 14 H CA 0.827 56.956 56.048 0.135 0.000 1.345 14 H CB -0.224 29.624 29.762 0.143 0.000 1.393 14 H HN 0.398 nan 8.280 nan 0.000 0.520 15 W N 2.617 124.015 121.300 0.163 0.000 2.358 15 W HA -0.189 4.471 4.660 0.001 0.000 0.303 15 W C 2.543 179.106 176.519 0.073 0.000 1.208 15 W CA 1.688 59.095 57.345 0.103 0.000 1.274 15 W CB 0.066 29.573 29.460 0.078 0.000 1.138 15 W HN -0.017 nan 8.180 nan 0.000 0.515 16 K N 0.490 121.118 120.400 0.381 0.000 2.026 16 K HA -0.246 4.075 4.320 0.001 0.000 0.208 16 K C 1.826 178.442 176.600 0.026 0.000 1.048 16 K CA 2.128 58.547 56.287 0.222 0.000 0.929 16 K CB -0.442 32.196 32.500 0.230 0.000 0.713 16 K HN 0.206 nan 8.250 nan 0.000 0.439 17 E N 0.457 120.694 120.200 0.063 0.000 2.110 17 E HA -0.209 4.141 4.350 0.001 0.000 0.193 17 E C 2.131 178.705 176.600 -0.043 0.000 0.988 17 E CA 1.202 57.619 56.400 0.028 0.000 0.804 17 E CB 0.016 29.767 29.700 0.086 0.000 0.745 17 E HN 0.425 nan 8.360 nan 0.000 0.458 18 Q N 0.188 119.932 119.800 -0.093 0.000 2.364 18 Q HA -0.137 4.203 4.340 0.001 0.000 0.209 18 Q C 1.093 176.964 176.000 -0.215 0.000 0.977 18 Q CA 0.937 56.645 55.803 -0.157 0.000 0.885 18 Q CB -0.041 28.578 28.738 -0.199 0.000 0.941 18 Q HN 0.220 nan 8.270 nan 0.000 0.464 19 R N -1.627 118.716 120.500 -0.261 0.000 2.776 19 R HA 0.493 4.833 4.340 0.001 0.000 0.391 19 R C 0.783 177.000 176.300 -0.138 0.000 1.116 19 R CA 0.229 56.185 56.100 -0.239 0.000 1.056 19 R CB 0.297 30.365 30.300 -0.387 0.000 1.369 19 R HN -0.042 nan 8.270 nan 0.000 0.590 20 A N 1.185 123.952 122.820 -0.088 0.000 1.933 20 A HA 0.025 4.345 4.320 0.001 0.000 0.218 20 A C 1.836 179.398 177.584 -0.036 0.000 1.175 20 A CA 1.451 53.462 52.037 -0.044 0.000 0.628 20 A CB -0.167 18.818 19.000 -0.024 0.000 0.814 20 A HN 0.538 nan 8.150 nan 0.000 0.444 21 A N -0.571 122.222 122.820 -0.044 0.000 2.648 21 A HA 0.468 4.789 4.320 0.001 0.000 0.269 21 A C 0.246 177.808 177.584 -0.037 0.000 1.392 21 A CA -0.181 51.835 52.037 -0.034 0.000 1.019 21 A CB -0.370 18.611 19.000 -0.032 0.000 1.009 21 A HN 0.598 nan 8.150 nan 0.000 0.565 22 Q N 0.222 119.999 119.800 -0.039 0.000 2.377 22 Q HA 0.345 4.686 4.340 0.001 0.000 0.279 22 Q C -0.967 175.022 176.000 -0.018 0.000 1.049 22 Q CA -0.916 54.866 55.803 -0.035 0.000 0.825 22 Q CB 2.322 31.026 28.738 -0.057 0.000 1.401 22 Q HN 0.581 nan 8.270 nan 0.000 0.404 23 K N -0.010 120.387 120.400 -0.006 0.000 2.118 23 K HA 0.753 5.074 4.320 0.001 0.000 0.264 23 K C -0.284 176.328 176.600 0.021 0.000 1.000 23 K CA -0.645 55.647 56.287 0.009 0.000 0.929 23 K CB 1.116 33.622 32.500 0.009 0.000 1.021 23 K HN 0.541 nan 8.250 nan 0.000 0.463 24 A N 2.524 125.368 122.820 0.041 0.000 2.520 24 A HA 0.020 4.340 4.320 0.001 0.000 0.235 24 A C -0.251 177.367 177.584 0.056 0.000 1.065 24 A CA -0.181 51.897 52.037 0.068 0.000 0.764 24 A CB -0.084 18.963 19.000 0.077 0.000 1.002 24 A HN 0.852 nan 8.150 nan 0.000 0.502 25 D N 0.224 120.668 120.400 0.073 0.000 2.368 25 D HA 0.254 4.895 4.640 0.001 0.000 0.240 25 D C 0.097 176.422 176.300 0.041 0.000 1.169 25 D CA 0.128 54.160 54.000 0.054 0.000 0.906 25 D CB 0.916 41.757 40.800 0.068 0.000 1.187 25 D HN 0.197 nan 8.370 nan 0.000 0.435 26 V N 2.312 122.242 119.914 0.027 0.000 2.555 26 V HA 0.033 4.154 4.120 0.001 0.000 0.286 26 V C 0.726 176.829 176.094 0.016 0.000 1.044 26 V CA -0.367 61.945 62.300 0.019 0.000 1.026 26 V CB 1.005 32.836 31.823 0.013 0.000 0.981 26 V HN 0.331 nan 8.190 nan 0.000 0.480 27 L N 6.480 127.710 121.223 0.013 0.000 2.410 27 L HA 0.387 4.728 4.340 0.001 0.000 0.273 27 L C 0.600 177.470 176.870 0.000 0.000 1.144 27 L CA 0.224 55.067 54.840 0.005 0.000 0.863 27 L CB 0.944 43.005 42.059 0.002 0.000 1.140 27 L HN 0.981 nan 8.230 nan 0.000 0.463 28 T N -0.135 114.416 114.554 -0.006 0.000 2.907 28 T HA 0.572 4.922 4.350 0.001 0.000 0.290 28 T C 0.150 174.839 174.700 -0.018 0.000 1.066 28 T CA -0.317 61.778 62.100 -0.008 0.000 1.012 28 T CB 1.663 70.526 68.868 -0.008 0.000 1.184 28 T HN 0.612 nan 8.240 nan 0.000 0.522 29 T N -1.660 112.885 114.554 -0.015 0.000 2.770 29 T HA 0.470 4.821 4.350 0.001 0.000 0.281 29 T C 1.831 176.512 174.700 -0.032 0.000 0.981 29 T CA -0.096 61.991 62.100 -0.021 0.000 0.955 29 T CB -0.001 68.861 68.868 -0.009 0.000 1.060 29 T HN 0.939 nan 8.240 nan 0.000 0.531 30 G N -0.300 108.476 108.800 -0.040 0.000 2.432 30 G HA2 0.060 4.020 3.960 0.001 0.000 0.219 30 G HA3 0.060 4.020 3.960 0.001 0.000 0.219 30 G C 1.419 176.304 174.900 -0.024 0.000 1.135 30 G CA 0.468 45.540 45.100 -0.047 0.000 0.767 30 G HN 1.100 nan 8.290 nan 0.000 0.550 31 A N -0.283 122.530 122.820 -0.013 0.000 2.302 31 A HA 0.491 4.812 4.320 0.001 0.000 0.219 31 A C 1.938 179.519 177.584 -0.006 0.000 1.243 31 A CA 1.122 53.156 52.037 -0.005 0.000 0.856 31 A CB -0.540 18.460 19.000 0.000 0.000 0.893 31 A HN 1.542 nan 8.150 nan 0.000 0.491 32 G N -0.327 108.467 108.800 -0.010 0.000 2.148 32 G HA2 -0.281 3.679 3.960 0.001 0.000 0.254 32 G HA3 -0.281 3.679 3.960 0.001 0.000 0.254 32 G C -0.103 174.795 174.900 -0.003 0.000 0.981 32 G CA 0.186 45.282 45.100 -0.007 0.000 0.670 32 G HN 0.681 nan 8.290 nan 0.000 0.528 33 N N 2.607 121.306 118.700 -0.002 0.000 2.470 33 N HA 0.447 5.187 4.740 0.001 0.000 0.268 33 N C -2.160 173.351 175.510 0.001 0.000 1.136 33 N CA -1.125 51.925 53.050 0.001 0.000 0.961 33 N CB 1.306 39.796 38.487 0.003 0.000 1.067 33 N HN 0.174 nan 8.380 nan 0.000 0.468 34 P HA -0.030 nan 4.420 nan 0.000 0.268 34 P C -0.633 176.670 177.300 0.006 0.000 1.205 34 P CA 0.009 63.112 63.100 0.004 0.000 0.771 34 P CB 0.849 32.551 31.700 0.005 0.000 0.858 35 V N 3.242 123.160 119.914 0.006 0.000 2.394 35 V HA 0.310 4.431 4.120 0.001 0.000 0.282 35 V C 1.723 177.822 176.094 0.009 0.000 1.031 35 V CA 0.367 62.672 62.300 0.008 0.000 0.881 35 V CB 0.921 32.748 31.823 0.008 0.000 0.982 35 V HN 0.800 nan 8.190 nan 0.000 0.451 36 G N 2.910 111.716 108.800 0.010 0.000 2.396 36 G HA2 -0.046 3.915 3.960 0.001 0.000 0.214 36 G HA3 -0.046 3.915 3.960 0.001 0.000 0.214 36 G C 0.220 175.125 174.900 0.008 0.000 1.166 36 G CA 0.658 45.763 45.100 0.008 0.000 0.793 36 G HN 0.659 nan 8.290 nan 0.000 0.533 37 D N -1.320 119.086 120.400 0.010 0.000 2.616 37 D HA 0.226 4.866 4.640 0.001 0.000 0.238 37 D C -0.217 176.092 176.300 0.014 0.000 1.354 37 D CA -0.551 53.454 54.000 0.009 0.000 0.970 37 D CB 1.280 42.083 40.800 0.006 0.000 1.369 37 D HN -0.012 nan 8.370 nan 0.000 0.585 38 K N 3.721 124.128 120.400 0.013 0.000 2.498 38 K HA 0.270 4.590 4.320 0.001 0.000 0.207 38 K C 0.564 177.174 176.600 0.016 0.000 1.033 38 K CA -0.066 56.232 56.287 0.019 0.000 1.138 38 K CB 0.333 32.839 32.500 0.010 0.000 0.860 38 K HN 0.484 nan 8.250 nan 0.000 0.490 39 L N -0.139 121.090 121.223 0.009 0.000 2.817 39 L HA 0.234 4.574 4.340 0.001 0.000 0.248 39 L C -0.243 176.625 176.870 -0.003 0.000 1.133 39 L CA -0.060 54.781 54.840 0.002 0.000 0.935 39 L CB 0.393 42.450 42.059 -0.004 0.000 1.266 39 L HN 0.043 nan 8.230 nan 0.000 0.535 40 N N 0.161 118.860 118.700 -0.001 0.000 2.287 40 N HA 0.357 5.098 4.740 0.001 0.000 0.289 40 N C -0.693 174.805 175.510 -0.021 0.000 1.066 40 N CA -0.244 52.795 53.050 -0.017 0.000 0.841 40 N CB 3.338 41.813 38.487 -0.020 0.000 1.599 40 N HN -0.203 nan 8.380 nan 0.000 0.476 41 V N -0.733 119.144 119.914 -0.062 0.000 3.170 41 V HA 0.566 4.686 4.120 0.001 0.000 0.309 41 V C 0.618 176.666 176.094 -0.076 0.000 1.071 41 V CA -0.699 61.543 62.300 -0.096 0.000 1.063 41 V CB 0.620 32.282 31.823 -0.268 0.000 1.123 41 V HN 0.482 nan 8.190 nan 0.000 0.464 42 I N 2.777 123.307 120.570 -0.067 0.000 2.371 42 I HA 0.483 4.653 4.170 0.001 0.000 0.290 42 I C 0.520 176.599 176.117 -0.062 0.000 1.028 42 I CA 0.214 61.486 61.300 -0.045 0.000 1.345 42 I CB 1.173 39.161 38.000 -0.019 0.000 1.407 42 I HN 1.039 nan 8.210 nan 0.000 0.501 43 T N 2.315 116.839 114.554 -0.050 0.000 2.883 43 T HA 0.398 4.748 4.350 0.001 0.000 0.296 43 T C -0.582 174.099 174.700 -0.032 0.000 1.117 43 T CA -0.794 61.277 62.100 -0.049 0.000 1.006 43 T CB 2.039 70.873 68.868 -0.055 0.000 1.191 43 T HN 0.233 nan 8.240 nan 0.000 0.508 44 V N 2.103 122.000 119.914 -0.029 0.000 2.322 44 V HA 0.611 4.731 4.120 0.001 0.000 0.258 44 V C 0.712 176.793 176.094 -0.020 0.000 1.074 44 V CA 1.311 63.599 62.300 -0.021 0.000 0.909 44 V CB -0.745 31.068 31.823 -0.017 0.000 1.090 44 V HN 1.770 nan 8.190 nan 0.000 0.486 45 G N 7.015 115.804 108.800 -0.019 0.000 2.758 45 G HA2 -0.149 3.812 3.960 0.001 0.000 0.686 45 G HA3 -0.149 3.812 3.960 0.001 0.000 0.686 45 G C -1.756 173.131 174.900 -0.021 0.000 1.389 45 G CA -0.308 44.782 45.100 -0.017 0.000 0.845 45 G HN 0.557 nan 8.290 nan 0.000 0.572 46 P HA -0.089 nan 4.420 nan 0.000 0.216 46 P C 1.400 178.685 177.300 -0.025 0.000 1.153 46 P CA 1.669 64.757 63.100 -0.022 0.000 0.858 46 P CB -0.006 31.683 31.700 -0.017 0.000 0.789 47 R N -0.855 119.631 120.500 -0.023 0.000 2.696 47 R HA 0.379 4.719 4.340 0.001 0.000 0.355 47 R C 0.767 177.051 176.300 -0.026 0.000 1.138 47 R CA -0.325 55.760 56.100 -0.025 0.000 1.059 47 R CB 0.603 30.891 30.300 -0.020 0.000 1.380 47 R HN 0.135 nan 8.270 nan 0.000 0.578 48 G N 1.563 110.346 108.800 -0.029 0.000 2.511 48 G HA2 0.435 4.396 3.960 0.001 0.000 0.316 48 G HA3 0.435 4.396 3.960 0.001 0.000 0.316 48 G C -2.321 172.556 174.900 -0.037 0.000 1.210 48 G CA -1.209 43.874 45.100 -0.028 0.000 0.969 48 G HN -0.085 nan 8.290 nan 0.000 0.492 49 P HA 0.221 nan 4.420 nan 0.000 0.274 49 P C -0.519 176.747 177.300 -0.056 0.000 1.256 49 P CA -0.611 62.463 63.100 -0.043 0.000 0.795 49 P CB 1.135 32.816 31.700 -0.031 0.000 1.038 50 L N 1.308 122.486 121.223 -0.075 0.000 2.380 50 L HA 0.200 4.540 4.340 0.001 0.000 0.273 50 L C -0.468 176.366 176.870 -0.060 0.000 1.138 50 L CA -0.085 54.694 54.840 -0.100 0.000 0.832 50 L CB -0.298 41.659 42.059 -0.169 0.000 1.124 50 L HN 0.113 nan 8.230 nan 0.000 0.454 51 L N 5.878 127.072 121.223 -0.049 0.000 2.325 51 L HA 0.260 4.600 4.340 0.001 0.000 0.279 51 L C 1.267 178.144 176.870 0.013 0.000 1.054 51 L CA -0.278 54.554 54.840 -0.014 0.000 0.804 51 L CB 1.479 43.532 42.059 -0.009 0.000 1.200 51 L HN 0.540 nan 8.230 nan 0.000 0.436 52 V N 2.365 122.295 119.914 0.027 0.000 2.490 52 V HA -0.247 3.873 4.120 0.001 0.000 0.250 52 V C 2.282 178.410 176.094 0.055 0.000 1.061 52 V CA 1.714 64.044 62.300 0.051 0.000 1.064 52 V CB -0.552 31.295 31.823 0.040 0.000 0.670 52 V HN 0.976 nan 8.190 nan 0.000 0.461 53 Q N 0.248 120.070 119.800 0.038 0.000 2.541 53 Q HA -0.144 4.196 4.340 0.001 0.000 0.215 53 Q C 0.612 176.640 176.000 0.047 0.000 0.977 53 Q CA 1.013 56.837 55.803 0.036 0.000 0.934 53 Q CB -0.381 28.370 28.738 0.023 0.000 0.988 53 Q HN 0.522 nan 8.270 nan 0.000 0.521 54 D N 1.085 121.524 120.400 0.065 0.000 2.508 54 D HA 0.068 4.708 4.640 0.001 0.000 0.224 54 D C 0.556 176.939 176.300 0.138 0.000 1.171 54 D CA -0.250 53.805 54.000 0.091 0.000 1.006 54 D CB 0.933 41.784 40.800 0.085 0.000 1.073 54 D HN 0.005 nan 8.370 nan 0.000 0.513 55 V N 3.029 122.997 119.914 0.089 0.000 2.871 55 V HA -0.146 3.975 4.120 0.001 0.000 0.256 55 V C 2.406 178.536 176.094 0.061 0.000 1.082 55 V CA 0.629 62.971 62.300 0.070 0.000 1.105 55 V CB 0.134 31.982 31.823 0.042 0.000 0.713 55 V HN 0.405 nan 8.190 nan 0.000 0.473 56 V N -0.179 119.780 119.914 0.074 0.000 2.343 56 V HA -0.264 3.856 4.120 0.001 0.000 0.247 56 V C 2.152 178.289 176.094 0.070 0.000 1.051 56 V CA 2.497 64.832 62.300 0.058 0.000 1.036 56 V CB -0.706 31.153 31.823 0.060 0.000 0.654 56 V HN 0.610 nan 8.190 nan 0.000 0.451 57 F N 1.603 121.552 119.950 -0.001 0.000 2.075 57 F HA -0.204 4.323 4.527 0.001 0.000 0.297 57 F C 2.450 178.257 175.800 0.011 0.000 1.113 57 F CA 2.409 60.407 58.000 -0.002 0.000 1.218 57 F CB -0.833 38.164 39.000 -0.006 0.000 0.984 57 F HN 0.122 nan 8.300 nan 0.000 0.472 58 T N -0.258 114.192 114.554 -0.173 0.000 2.746 58 T HA -0.236 4.114 4.350 0.001 0.000 0.267 58 T C 1.480 176.066 174.700 -0.189 0.000 1.039 58 T CA 1.730 63.684 62.100 -0.244 0.000 1.142 58 T CB -0.625 68.242 68.868 -0.002 0.000 0.866 58 T HN 0.447 nan 8.240 nan 0.000 0.444 59 D N 0.866 121.209 120.400 -0.094 0.000 2.104 59 D HA -0.154 4.487 4.640 0.001 0.000 0.194 59 D C 2.157 178.423 176.300 -0.056 0.000 0.994 59 D CA 1.455 55.425 54.000 -0.049 0.000 0.830 59 D CB -0.103 40.684 40.800 -0.023 0.000 0.959 59 D HN 0.537 nan 8.370 nan 0.000 0.452 60 E N -1.181 118.956 120.200 -0.105 0.000 2.046 60 E HA -0.191 4.160 4.350 0.001 0.000 0.190 60 E C 1.999 178.550 176.600 -0.082 0.000 0.982 60 E CA 0.751 57.101 56.400 -0.082 0.000 0.800 60 E CB -0.139 29.505 29.700 -0.093 0.000 0.756 60 E HN 0.236 nan 8.360 nan 0.000 0.449 61 M N 0.925 120.355 119.600 -0.283 0.000 2.117 61 M HA -0.050 4.431 4.480 0.001 0.000 0.262 61 M C 2.013 178.283 176.300 -0.050 0.000 1.065 61 M CA 1.850 57.002 55.300 -0.247 0.000 1.114 61 M CB -0.413 31.779 32.600 -0.679 0.000 1.361 61 M HN 0.179 nan 8.290 nan 0.000 0.408 62 A N -1.294 121.472 122.820 -0.090 0.000 1.933 62 A HA -0.230 4.091 4.320 0.001 0.000 0.218 62 A C 2.323 179.902 177.584 -0.008 0.000 1.175 62 A CA 1.929 53.944 52.037 -0.037 0.000 0.628 62 A CB -1.239 17.739 19.000 -0.036 0.000 0.814 62 A HN 0.738 nan 8.150 nan 0.000 0.444 63 H N -1.954 117.095 119.070 -0.034 0.000 2.363 63 H HA -0.096 4.461 4.556 0.001 0.000 0.301 63 H C 1.902 177.219 175.328 -0.018 0.000 1.074 63 H CA 1.756 57.785 56.048 -0.031 0.000 1.354 63 H CB -0.284 29.461 29.762 -0.028 0.000 1.397 63 H HN 0.503 nan 8.280 nan 0.000 0.516 64 F N 2.281 122.230 119.950 -0.001 0.000 2.126 64 F HA -0.197 4.330 4.527 0.001 0.000 0.299 64 F C 1.812 177.559 175.800 -0.088 0.000 1.096 64 F CA 1.683 59.658 58.000 -0.041 0.000 1.255 64 F CB -0.337 38.634 39.000 -0.048 0.000 0.997 64 F HN 0.059 nan 8.300 nan 0.000 0.479 65 D N 0.152 120.475 120.400 -0.129 0.000 2.309 65 D HA -0.112 4.528 4.640 0.001 0.000 0.212 65 D C 1.623 177.768 176.300 -0.258 0.000 0.968 65 D CA 1.010 54.885 54.000 -0.209 0.000 0.882 65 D CB -0.245 40.521 40.800 -0.058 0.000 0.918 65 D HN 0.418 nan 8.370 nan 0.000 0.503 66 R N -0.012 120.314 120.500 -0.290 0.000 2.577 66 R HA 0.185 4.526 4.340 0.001 0.000 0.344 66 R C 1.271 177.365 176.300 -0.344 0.000 1.037 66 R CA -0.119 55.806 56.100 -0.292 0.000 1.102 66 R CB 0.588 30.715 30.300 -0.288 0.000 1.313 66 R HN 0.136 nan 8.270 nan 0.000 0.561 67 E N 0.810 120.783 120.200 -0.378 0.000 2.153 67 E HA -0.080 4.270 4.350 0.001 0.000 0.194 67 E C 0.267 176.698 176.600 -0.282 0.000 0.988 67 E CA 0.889 57.071 56.400 -0.363 0.000 0.811 67 E CB 0.241 29.731 29.700 -0.351 0.000 0.746 67 E HN 0.090 nan 8.360 nan 0.000 0.466 68 R N 1.235 121.618 120.500 -0.196 0.000 2.410 68 R HA 0.363 4.703 4.340 0.001 0.000 0.288 68 R C 0.495 176.794 176.300 -0.003 0.000 1.051 68 R CA -0.202 55.859 56.100 -0.066 0.000 1.021 68 R CB 0.574 30.832 30.300 -0.071 0.000 1.032 68 R HN 0.164 nan 8.270 nan 0.000 0.481 69 I N -1.209 119.417 120.570 0.093 0.000 2.957 69 I HA 0.601 4.771 4.170 0.001 0.000 0.310 69 I C -2.285 173.853 176.117 0.035 0.000 1.063 69 I CA -3.008 58.329 61.300 0.061 0.000 1.033 69 I CB 1.866 39.938 38.000 0.119 0.000 1.230 69 I HN 0.239 nan 8.210 nan 0.000 0.447 70 P HA 0.116 nan 4.420 nan 0.000 0.268 70 P C -0.948 176.371 177.300 0.031 0.000 1.204 70 P CA -0.098 63.005 63.100 0.004 0.000 0.768 70 P CB 0.437 32.119 31.700 -0.031 0.000 0.842 71 E N 2.603 122.835 120.200 0.054 0.000 2.371 71 E HA 0.201 4.552 4.350 0.001 0.000 0.257 71 E C -0.475 176.163 176.600 0.063 0.000 1.134 71 E CA -0.867 55.572 56.400 0.065 0.000 0.919 71 E CB 0.613 30.357 29.700 0.073 0.000 1.025 71 E HN 0.253 nan 8.360 nan 0.000 0.438 72 R N 0.698 121.242 120.500 0.072 0.000 2.585 72 R HA -0.035 4.305 4.340 0.001 0.000 0.275 72 R C 1.042 177.383 176.300 0.068 0.000 1.018 72 R CA 0.060 56.204 56.100 0.073 0.000 1.072 72 R CB 0.633 30.998 30.300 0.109 0.000 0.953 72 R HN 0.542 nan 8.270 nan 0.000 0.419 73 V N 3.819 123.761 119.914 0.046 0.000 2.568 73 V HA -0.120 4.000 4.120 0.001 0.000 0.253 73 V C 0.513 176.639 176.094 0.053 0.000 1.072 73 V CA 1.788 64.112 62.300 0.040 0.000 1.084 73 V CB 0.135 31.968 31.823 0.017 0.000 0.676 73 V HN 0.546 nan 8.190 nan 0.000 0.469 74 V N -4.558 115.420 119.914 0.107 0.000 3.114 74 V HA 0.575 4.695 4.120 0.001 0.000 0.308 74 V C 0.107 176.371 176.094 0.283 0.000 1.168 74 V CA -0.660 61.736 62.300 0.161 0.000 1.015 74 V CB 1.515 33.503 31.823 0.276 0.000 1.050 74 V HN 0.436 nan 8.190 nan 0.000 0.433 75 H N 0.540 119.667 119.070 0.095 0.000 2.862 75 H HA -0.218 4.338 4.556 0.001 0.000 0.290 75 H C 1.508 176.896 175.328 0.099 0.000 1.211 75 H CA 0.777 56.892 56.048 0.111 0.000 1.140 75 H CB -1.138 28.703 29.762 0.131 0.000 1.341 75 H HN 1.233 nan 8.280 nan 0.000 0.392 76 A N 0.552 123.464 122.820 0.154 0.000 1.933 76 A HA -0.103 4.217 4.320 0.001 0.000 0.218 76 A C 1.541 179.211 177.584 0.143 0.000 1.175 76 A CA 1.490 53.604 52.037 0.129 0.000 0.628 76 A CB 0.029 19.081 19.000 0.087 0.000 0.814 76 A HN 0.209 nan 8.150 nan 0.000 0.444 77 K N 0.268 120.748 120.400 0.134 0.000 2.262 77 K HA 0.516 4.836 4.320 0.001 0.000 0.282 77 K C -0.010 176.705 176.600 0.193 0.000 1.066 77 K CA 0.639 57.016 56.287 0.150 0.000 0.901 77 K CB 0.471 33.039 32.500 0.113 0.000 1.089 77 K HN 0.334 nan 8.250 nan 0.000 0.476 78 G N 1.232 110.174 108.800 0.237 0.000 2.663 78 G HA2 0.763 4.724 3.960 0.001 0.000 0.299 78 G HA3 0.763 4.724 3.960 0.001 0.000 0.299 78 G C -1.729 173.365 174.900 0.323 0.000 1.372 78 G CA -0.449 44.796 45.100 0.242 0.000 0.781 78 G HN 0.691 nan 8.290 nan 0.000 0.491 79 A N -1.457 121.513 122.820 0.249 0.000 2.498 79 A HA 0.977 5.298 4.320 0.001 0.000 0.298 79 A C -0.065 177.619 177.584 0.166 0.000 1.075 79 A CA 0.003 52.231 52.037 0.319 0.000 0.714 79 A CB 1.876 21.099 19.000 0.370 0.000 1.299 79 A HN 2.004 nan 8.150 nan 0.000 0.407 80 G N -0.836 108.047 108.800 0.138 0.000 2.574 80 G HA2 0.920 4.881 3.960 0.001 0.000 0.299 80 G HA3 0.920 4.881 3.960 0.001 0.000 0.299 80 G C -0.668 174.186 174.900 -0.078 0.000 1.298 80 G CA -0.042 45.007 45.100 -0.085 0.000 0.952 80 G HN 2.023 nan 8.290 nan 0.000 0.477 81 A N -0.439 122.157 122.820 -0.373 0.000 2.586 81 A HA 0.859 5.179 4.320 0.001 0.000 0.290 81 A C -1.951 175.215 177.584 -0.697 0.000 1.086 81 A CA -0.715 51.154 52.037 -0.281 0.000 0.665 81 A CB 0.982 20.001 19.000 0.033 0.000 1.279 81 A HN 0.783 nan 8.150 nan 0.000 0.423 82 F N -0.637 119.332 119.950 0.032 0.000 2.620 82 F HA 0.882 5.410 4.527 0.001 0.000 0.320 82 F C 0.930 176.736 175.800 0.009 0.000 1.069 82 F CA 0.402 58.415 58.000 0.021 0.000 0.953 82 F CB 2.499 41.518 39.000 0.033 0.000 1.322 82 F HN 1.217 nan 8.300 nan 0.000 0.479 83 G N 0.075 108.997 108.800 0.203 0.000 2.539 83 G HA2 0.427 4.388 3.960 0.001 0.000 0.138 83 G HA3 0.427 4.388 3.960 0.001 0.000 0.138 83 G C -2.128 172.894 174.900 0.202 0.000 1.148 83 G CA -0.262 44.916 45.100 0.129 0.000 1.057 83 G HN 0.853 nan 8.290 nan 0.000 0.511 84 Y N -1.384 118.950 120.300 0.058 0.000 2.655 84 Y HA 0.840 5.391 4.550 0.001 0.000 0.336 84 Y C -1.615 174.352 175.900 0.112 0.000 1.154 84 Y CA -2.145 56.001 58.100 0.077 0.000 1.055 84 Y CB 1.779 40.273 38.460 0.057 0.000 1.295 84 Y HN 0.798 nan 8.280 nan 0.000 0.465 85 F N 1.916 121.968 119.950 0.170 0.000 2.482 85 F HA 0.602 5.129 4.527 0.001 0.000 0.331 85 F C -0.899 175.074 175.800 0.290 0.000 1.115 85 F CA -0.739 57.328 58.000 0.112 0.000 0.955 85 F CB 1.756 40.836 39.000 0.133 0.000 1.136 85 F HN 0.771 nan 8.300 nan 0.000 0.452 86 E N 5.565 125.427 120.200 -0.563 0.000 2.199 86 E HA 0.484 4.835 4.350 0.001 0.000 0.265 86 E C -1.575 174.586 176.600 -0.731 0.000 0.882 86 E CA -0.902 55.252 56.400 -0.410 0.000 0.759 86 E CB 1.976 31.694 29.700 0.030 0.000 1.148 86 E HN 0.576 nan 8.360 nan 0.000 0.412 87 V N 4.096 123.732 119.914 -0.463 0.000 2.555 87 V HA 0.073 4.194 4.120 0.001 0.000 0.286 87 V C 1.220 177.281 176.094 -0.054 0.000 1.044 87 V CA 0.764 62.961 62.300 -0.171 0.000 1.026 87 V CB 1.001 32.881 31.823 0.095 0.000 0.981 87 V HN 0.958 nan 8.190 nan 0.000 0.480 88 T N 0.234 114.803 114.554 0.026 0.000 2.958 88 T HA 0.276 4.627 4.350 0.001 0.000 0.256 88 T C 0.313 174.915 174.700 -0.163 0.000 0.983 88 T CA 0.049 62.135 62.100 -0.023 0.000 0.924 88 T CB 0.089 68.977 68.868 0.033 0.000 1.136 88 T HN 0.652 nan 8.240 nan 0.000 0.506 89 H N 0.415 119.529 119.070 0.074 0.000 2.895 89 H HA 0.629 5.186 4.556 0.001 0.000 0.373 89 H C -1.533 173.851 175.328 0.094 0.000 1.174 89 H CA -0.866 55.231 56.048 0.081 0.000 1.144 89 H CB 1.573 31.386 29.762 0.086 0.000 1.793 89 H HN -0.001 nan 8.280 nan 0.000 0.551 90 D N 2.230 122.746 120.400 0.193 0.000 2.347 90 D HA 0.111 4.751 4.640 0.001 0.000 0.235 90 D C 0.370 176.735 176.300 0.107 0.000 1.149 90 D CA -0.269 53.806 54.000 0.125 0.000 0.850 90 D CB 0.479 41.327 40.800 0.080 0.000 1.061 90 D HN 0.639 nan 8.370 nan 0.000 0.487 91 I N 1.022 121.644 120.570 0.086 0.000 3.833 91 I HA 0.164 4.334 4.170 0.001 0.000 0.328 91 I C 1.334 177.465 176.117 0.024 0.000 1.554 91 I CA -0.459 60.893 61.300 0.086 0.000 1.116 91 I CB 0.268 38.326 38.000 0.097 0.000 1.182 91 I HN 0.132 nan 8.210 nan 0.000 0.459 92 T N -1.018 113.535 114.554 -0.002 0.000 3.007 92 T HA -0.137 4.213 4.350 0.001 0.000 0.270 92 T C 1.653 176.304 174.700 -0.081 0.000 1.107 92 T CA 1.438 63.532 62.100 -0.011 0.000 1.118 92 T CB -0.382 68.473 68.868 -0.021 0.000 0.889 92 T HN 0.725 nan 8.240 nan 0.000 0.506 93 K N -0.111 120.161 120.400 -0.213 0.000 2.365 93 K HA -0.034 4.286 4.320 0.001 0.000 0.199 93 K C 1.385 177.776 176.600 -0.348 0.000 1.045 93 K CA 0.900 56.986 56.287 -0.335 0.000 0.962 93 K CB -0.382 31.814 32.500 -0.506 0.000 0.759 93 K HN 0.525 nan 8.250 nan 0.000 0.469 94 Y N 0.222 120.517 120.300 -0.009 0.000 2.539 94 Y HA 0.199 4.749 4.550 0.001 0.000 0.284 94 Y C 0.994 176.887 175.900 -0.012 0.000 1.134 94 Y CA -0.462 57.629 58.100 -0.014 0.000 1.251 94 Y CB 0.970 39.420 38.460 -0.016 0.000 1.260 94 Y HN -0.018 nan 8.280 nan 0.000 0.528 95 S N 0.460 116.253 115.700 0.155 0.000 2.557 95 S HA 0.250 4.720 4.470 0.001 0.000 0.291 95 S C 0.094 174.768 174.600 0.124 0.000 1.116 95 S CA -0.915 57.369 58.200 0.140 0.000 0.992 95 S CB 0.988 64.323 63.200 0.225 0.000 1.028 95 S HN 0.383 nan 8.310 nan 0.000 0.484 96 K N 2.895 123.331 120.400 0.060 0.000 2.444 96 K HA 0.414 4.734 4.320 0.001 0.000 0.193 96 K C 0.641 177.237 176.600 -0.006 0.000 1.024 96 K CA 0.007 56.306 56.287 0.020 0.000 1.077 96 K CB -0.008 32.487 32.500 -0.009 0.000 0.833 96 K HN 0.508 nan 8.250 nan 0.000 0.517 97 A N 2.295 125.113 122.820 -0.004 0.000 2.567 97 A HA -0.005 4.316 4.320 0.001 0.000 0.240 97 A C 0.642 178.116 177.584 -0.183 0.000 1.053 97 A CA -0.070 51.860 52.037 -0.178 0.000 0.755 97 A CB 0.245 18.988 19.000 -0.428 0.000 0.978 97 A HN 0.398 nan 8.150 nan 0.000 0.507 98 K N 2.105 122.391 120.400 -0.191 0.000 2.211 98 K HA -0.119 4.201 4.320 0.001 0.000 0.204 98 K C 1.660 178.171 176.600 -0.147 0.000 1.047 98 K CA 1.255 57.463 56.287 -0.132 0.000 0.935 98 K CB -0.240 32.202 32.500 -0.097 0.000 0.728 98 K HN 0.567 nan 8.250 nan 0.000 0.452 99 V N 0.690 120.408 119.914 -0.326 0.000 2.720 99 V HA -0.190 3.930 4.120 0.001 0.000 0.256 99 V C 0.995 176.999 176.094 -0.149 0.000 1.082 99 V CA 1.637 63.742 62.300 -0.325 0.000 1.101 99 V CB -0.295 31.138 31.823 -0.649 0.000 0.693 99 V HN 0.171 nan 8.190 nan 0.000 0.479 100 F N -0.269 119.703 119.950 0.036 0.000 2.695 100 F HA 0.298 4.825 4.527 0.001 0.000 0.303 100 F C 1.888 177.702 175.800 0.025 0.000 1.091 100 F CA -0.019 58.038 58.000 0.096 0.000 1.300 100 F CB -0.595 38.443 39.000 0.064 0.000 1.071 100 F HN 0.183 nan 8.300 nan 0.000 0.578 101 E N -0.062 120.192 120.200 0.089 0.000 2.172 101 E HA -0.236 4.115 4.350 0.001 0.000 0.213 101 E C 0.096 176.486 176.600 -0.349 0.000 1.051 101 E CA 1.706 58.028 56.400 -0.130 0.000 0.860 101 E CB 0.051 29.677 29.700 -0.123 0.000 0.755 101 E HN 0.277 nan 8.360 nan 0.000 0.462 102 H N -1.825 117.303 119.070 0.098 0.000 2.996 102 H HA 0.291 4.848 4.556 0.001 0.000 0.368 102 H C -0.619 174.748 175.328 0.065 0.000 1.185 102 H CA -0.778 55.310 56.048 0.067 0.000 1.160 102 H CB 1.031 30.815 29.762 0.037 0.000 1.820 102 H HN -0.010 nan 8.280 nan 0.000 0.547 103 I N 1.184 121.864 120.570 0.183 0.000 2.648 103 I HA 0.080 4.251 4.170 0.001 0.000 0.284 103 I C 1.382 177.537 176.117 0.063 0.000 1.153 103 I CA 1.481 62.836 61.300 0.090 0.000 1.426 103 I CB 0.533 38.558 38.000 0.042 0.000 1.381 103 I HN 1.024 nan 8.210 nan 0.000 0.571 104 G N 4.618 113.432 108.800 0.022 0.000 2.213 104 G HA2 -0.283 3.678 3.960 0.001 0.000 0.236 104 G HA3 -0.283 3.678 3.960 0.001 0.000 0.236 104 G C 0.432 175.335 174.900 0.005 0.000 0.991 104 G CA -0.109 44.990 45.100 -0.000 0.000 0.629 104 G HN 0.625 nan 8.290 nan 0.000 0.517 105 K N 1.541 121.971 120.400 0.049 0.000 2.379 105 K HA 0.405 4.725 4.320 0.001 0.000 0.284 105 K C 0.155 176.778 176.600 0.040 0.000 1.044 105 K CA 0.040 56.365 56.287 0.065 0.000 0.974 105 K CB 0.177 32.756 32.500 0.131 0.000 0.962 105 K HN 0.250 nan 8.250 nan 0.000 0.474 106 K N 2.656 123.076 120.400 0.033 0.000 2.164 106 K HA 0.283 4.603 4.320 0.001 0.000 0.258 106 K C -0.899 175.785 176.600 0.140 0.000 0.951 106 K CA -0.699 55.624 56.287 0.060 0.000 0.844 106 K CB 2.058 34.515 32.500 -0.071 0.000 1.099 106 K HN 0.503 nan 8.250 nan 0.000 0.435 107 T N 3.657 118.371 114.554 0.267 0.000 2.881 107 T HA 0.325 4.675 4.350 0.001 0.000 0.290 107 T C -2.688 172.190 174.700 0.297 0.000 1.000 107 T CA -1.710 60.556 62.100 0.277 0.000 0.978 107 T CB 1.883 70.975 68.868 0.372 0.000 0.997 107 T HN 0.257 nan 8.240 nan 0.000 0.443 108 P HA 0.376 nan 4.420 nan 0.000 0.268 108 P C -0.656 176.836 177.300 0.320 0.000 1.205 108 P CA -0.394 62.879 63.100 0.287 0.000 0.771 108 P CB 0.321 32.176 31.700 0.257 0.000 0.858 109 I N -1.284 119.425 120.570 0.232 0.000 2.828 109 I HA 0.907 5.077 4.170 0.001 0.000 0.302 109 I C -1.313 174.893 176.117 0.149 0.000 1.101 109 I CA -1.517 59.782 61.300 -0.002 0.000 1.031 109 I CB 2.641 40.411 38.000 -0.383 0.000 1.231 109 I HN 0.228 nan 8.210 nan 0.000 0.427 110 A N 4.206 127.020 122.820 -0.009 0.000 2.371 110 A HA 0.870 5.191 4.320 0.001 0.000 0.311 110 A C -1.095 176.335 177.584 -0.257 0.000 1.068 110 A CA -0.630 51.372 52.037 -0.057 0.000 0.744 110 A CB 1.813 20.936 19.000 0.206 0.000 1.239 110 A HN 0.586 nan 8.150 nan 0.000 0.435 111 V N 1.855 121.503 119.914 -0.444 0.000 2.789 111 V HA 0.678 4.799 4.120 0.001 0.000 0.311 111 V C -0.163 175.624 176.094 -0.512 0.000 1.073 111 V CA -0.663 61.346 62.300 -0.485 0.000 0.921 111 V CB 2.076 33.519 31.823 -0.633 0.000 1.009 111 V HN 0.975 nan 8.190 nan 0.000 0.426 112 R N 2.708 122.890 120.500 -0.531 0.000 2.532 112 R HA 0.664 5.004 4.340 0.001 0.000 0.297 112 R C -1.883 174.061 176.300 -0.595 0.000 0.984 112 R CA -0.409 55.450 56.100 -0.401 0.000 0.884 112 R CB 1.457 31.746 30.300 -0.018 0.000 1.182 112 R HN 0.563 nan 8.270 nan 0.000 0.442 113 F N 1.680 121.429 119.950 -0.336 0.000 2.470 113 F HA 0.606 5.133 4.527 0.001 0.000 0.329 113 F C 0.389 176.026 175.800 -0.272 0.000 1.072 113 F CA -0.226 57.482 58.000 -0.487 0.000 0.989 113 F CB 2.264 40.577 39.000 -1.146 0.000 1.193 113 F HN 0.664 nan 8.300 nan 0.000 0.481 114 S N -1.076 114.694 115.700 0.117 0.000 2.627 114 S HA 0.557 5.028 4.470 0.001 0.000 0.268 114 S C -0.696 174.050 174.600 0.243 0.000 1.130 114 S CA -0.802 57.528 58.200 0.217 0.000 0.819 114 S CB 1.110 64.475 63.200 0.275 0.000 1.100 114 S HN 0.742 nan 8.310 nan 0.000 0.465 115 T N -1.185 113.468 114.554 0.164 0.000 2.924 115 T HA 0.742 5.092 4.350 0.001 0.000 0.301 115 T C 0.860 175.473 174.700 -0.144 0.000 1.120 115 T CA 0.108 62.247 62.100 0.065 0.000 0.940 115 T CB 0.197 69.100 68.868 0.058 0.000 1.591 115 T HN 0.822 nan 8.240 nan 0.000 0.578 116 V N -0.484 119.309 119.914 -0.201 0.000 3.161 116 V HA 0.360 4.480 4.120 0.001 0.000 0.221 116 V C 2.742 178.720 176.094 -0.193 0.000 1.296 116 V CA 0.595 62.667 62.300 -0.380 0.000 1.306 116 V CB -0.853 30.801 31.823 -0.282 0.000 1.171 116 V HN 0.981 nan 8.190 nan 0.000 0.513 117 A N 0.717 123.442 122.820 -0.159 0.000 1.930 117 A HA 0.301 4.622 4.320 0.001 0.000 0.215 117 A C 1.607 179.122 177.584 -0.115 0.000 1.176 117 A CA 1.136 53.072 52.037 -0.168 0.000 0.632 117 A CB -0.996 17.875 19.000 -0.215 0.000 0.819 117 A HN 0.591 nan 8.150 nan 0.000 0.445 118 G N 0.250 109.004 108.800 -0.077 0.000 2.491 118 G HA2 0.400 4.361 3.960 0.001 0.000 0.238 118 G HA3 0.400 4.361 3.960 0.001 0.000 0.238 118 G C -0.225 174.665 174.900 -0.017 0.000 1.277 118 G CA -0.224 44.849 45.100 -0.045 0.000 0.851 118 G HN 0.452 nan 8.290 nan 0.000 0.573 119 E N 0.065 120.258 120.200 -0.012 0.000 2.622 119 E HA 0.360 4.710 4.350 0.001 0.000 0.255 119 E C 0.638 177.262 176.600 0.039 0.000 1.313 119 E CA -0.274 56.135 56.400 0.015 0.000 1.011 119 E CB 0.383 30.091 29.700 0.014 0.000 1.173 119 E HN 0.347 nan 8.360 nan 0.000 0.601 120 S N -0.027 115.706 115.700 0.056 0.000 2.549 120 S HA 0.377 4.847 4.470 0.001 0.000 0.283 120 S C 1.083 175.712 174.600 0.049 0.000 1.320 120 S CA 0.514 58.756 58.200 0.069 0.000 1.058 120 S CB 0.433 63.683 63.200 0.083 0.000 0.882 120 S HN 0.771 nan 8.310 nan 0.000 0.498 121 G N 2.236 111.063 108.800 0.045 0.000 2.308 121 G HA2 -0.306 3.654 3.960 0.001 0.000 0.221 121 G HA3 -0.306 3.654 3.960 0.001 0.000 0.221 121 G C 0.401 175.319 174.900 0.030 0.000 1.032 121 G CA 0.038 45.157 45.100 0.031 0.000 0.623 121 G HN 1.233 nan 8.290 nan 0.000 0.506 122 S N 1.013 116.732 115.700 0.031 0.000 2.580 122 S HA 0.574 5.044 4.470 0.001 0.000 0.261 122 S C 0.794 175.416 174.600 0.036 0.000 1.366 122 S CA 0.725 58.940 58.200 0.024 0.000 0.996 122 S CB 1.199 64.407 63.200 0.013 0.000 0.902 122 S HN 2.042 nan 8.310 nan 0.000 0.566 123 A N 0.775 123.613 122.820 0.030 0.000 2.371 123 A HA 0.369 4.689 4.320 0.001 0.000 0.257 123 A C 0.770 178.386 177.584 0.054 0.000 1.089 123 A CA -0.537 51.523 52.037 0.039 0.000 0.794 123 A CB -0.052 18.962 19.000 0.023 0.000 1.029 123 A HN 0.875 nan 8.150 nan 0.000 0.488 124 D N 0.558 121.005 120.400 0.077 0.000 2.123 124 D HA -0.056 4.584 4.640 0.001 0.000 0.200 124 D C 1.400 177.740 176.300 0.066 0.000 0.976 124 D CA 2.173 56.235 54.000 0.102 0.000 0.831 124 D CB -0.291 40.592 40.800 0.138 0.000 0.974 124 D HN 0.675 nan 8.370 nan 0.000 0.469 125 T N 0.101 114.670 114.554 0.025 0.000 4.309 125 T HA 0.364 4.714 4.350 0.001 0.000 0.242 125 T C 0.284 174.969 174.700 -0.026 0.000 1.142 125 T CA -0.592 61.489 62.100 -0.033 0.000 1.042 125 T CB -0.937 67.843 68.868 -0.147 0.000 1.366 125 T HN -0.056 nan 8.240 nan 0.000 0.942 126 V N -0.953 118.959 119.914 -0.003 0.000 3.001 126 V HA 0.650 4.770 4.120 0.001 0.000 0.314 126 V C 0.087 176.170 176.094 -0.018 0.000 1.099 126 V CA -1.912 60.381 62.300 -0.012 0.000 0.989 126 V CB 1.832 33.649 31.823 -0.010 0.000 1.040 126 V HN 0.563 nan 8.190 nan 0.000 0.434 127 R N 1.795 122.269 120.500 -0.044 0.000 2.449 127 R HA 0.473 4.814 4.340 0.001 0.000 0.296 127 R C -0.988 175.264 176.300 -0.079 0.000 1.047 127 R CA 0.601 56.651 56.100 -0.083 0.000 1.018 127 R CB -0.051 30.149 30.300 -0.168 0.000 0.962 127 R HN 1.018 nan 8.270 nan 0.000 0.428 128 D N 3.342 123.724 120.400 -0.030 0.000 2.912 128 D HA 0.209 4.849 4.640 0.001 0.000 0.263 128 D C -2.827 173.527 176.300 0.090 0.000 1.152 128 D CA -0.945 53.068 54.000 0.021 0.000 0.728 128 D CB 1.595 42.398 40.800 0.004 0.000 1.337 128 D HN 0.225 nan 8.370 nan 0.000 0.435 129 P HA 0.403 nan 4.420 nan 0.000 0.274 129 P C -0.765 176.655 177.300 0.199 0.000 1.260 129 P CA -0.432 62.792 63.100 0.206 0.000 0.793 129 P CB 0.524 32.414 31.700 0.317 0.000 1.048 130 R N 0.198 120.851 120.500 0.254 0.000 2.561 130 R HA 0.528 4.868 4.340 0.001 0.000 0.297 130 R C 0.064 176.582 176.300 0.364 0.000 0.969 130 R CA -0.646 55.626 56.100 0.286 0.000 0.879 130 R CB 1.658 32.129 30.300 0.285 0.000 1.178 130 R HN 0.626 nan 8.270 nan 0.000 0.445 131 G N 1.480 110.531 108.800 0.419 0.000 2.432 131 G HA2 0.385 4.346 3.960 0.001 0.000 0.257 131 G HA3 0.385 4.346 3.960 0.001 0.000 0.257 131 G C -0.985 174.054 174.900 0.232 0.000 1.238 131 G CA 0.027 45.341 45.100 0.357 0.000 0.838 131 G HN 0.389 nan 8.290 nan 0.000 0.547 132 F N 2.398 122.298 119.950 -0.084 0.000 2.971 132 F HA 0.586 5.114 4.527 0.001 0.000 0.373 132 F C 0.081 175.642 175.800 -0.398 0.000 1.288 132 F CA -1.867 55.998 58.000 -0.225 0.000 1.204 132 F CB 0.602 39.590 39.000 -0.019 0.000 1.852 132 F HN 0.656 nan 8.300 nan 0.000 0.624 133 A N 3.255 125.826 122.820 -0.415 0.000 2.301 133 A HA 0.764 5.084 4.320 0.001 0.000 0.298 133 A C -1.122 175.894 177.584 -0.947 0.000 1.185 133 A CA -0.420 51.068 52.037 -0.915 0.000 0.830 133 A CB 0.913 18.855 19.000 -1.764 0.000 1.112 133 A HN 0.323 nan 8.150 nan 0.000 0.508 134 V N 3.021 122.457 119.914 -0.797 0.000 2.444 134 V HA 0.391 4.511 4.120 0.001 0.000 0.294 134 V C 0.013 175.752 176.094 -0.591 0.000 1.022 134 V CA -0.703 61.153 62.300 -0.741 0.000 0.850 134 V CB 1.537 32.731 31.823 -1.048 0.000 0.992 134 V HN 0.920 nan 8.190 nan 0.000 0.426 135 K N 4.444 124.609 120.400 -0.392 0.000 2.263 135 K HA 0.565 4.885 4.320 0.001 0.000 0.272 135 K C -1.541 174.660 176.600 -0.665 0.000 1.033 135 K CA -0.451 55.591 56.287 -0.408 0.000 0.884 135 K CB 0.672 32.919 32.500 -0.421 0.000 1.107 135 K HN 0.472 nan 8.250 nan 0.000 0.460 136 F N 4.295 123.913 119.950 -0.552 0.000 2.385 136 F HA 0.249 4.777 4.527 0.001 0.000 0.360 136 F C -0.441 175.171 175.800 -0.314 0.000 1.122 136 F CA -0.644 57.128 58.000 -0.380 0.000 1.090 136 F CB 0.687 39.489 39.000 -0.330 0.000 1.150 136 F HN 0.427 nan 8.300 nan 0.000 0.472 137 Y N 1.756 122.053 120.300 -0.005 0.000 2.632 137 Y HA 0.230 4.781 4.550 0.001 0.000 0.336 137 Y C 1.050 176.867 175.900 -0.138 0.000 1.237 137 Y CA -0.810 57.198 58.100 -0.153 0.000 1.595 137 Y CB -0.272 37.947 38.460 -0.402 0.000 1.508 137 Y HN 0.549 nan 8.280 nan 0.000 0.480 138 T N -2.235 112.339 114.554 0.033 0.000 2.902 138 T HA 0.102 4.453 4.350 0.001 0.000 0.280 138 T C 1.232 175.906 174.700 -0.045 0.000 0.992 138 T CA -0.767 61.328 62.100 -0.007 0.000 1.015 138 T CB 1.235 70.077 68.868 -0.043 0.000 1.044 138 T HN 0.631 nan 8.240 nan 0.000 0.520 139 E N 0.467 120.639 120.200 -0.047 0.000 2.338 139 E HA -0.115 4.235 4.350 0.001 0.000 0.197 139 E C 0.210 176.780 176.600 -0.051 0.000 1.007 139 E CA 0.835 57.206 56.400 -0.048 0.000 0.849 139 E CB -0.262 29.418 29.700 -0.034 0.000 0.774 139 E HN 0.634 nan 8.360 nan 0.000 0.506 140 D N 0.985 121.347 120.400 -0.062 0.000 2.460 140 D HA 0.286 4.926 4.640 0.001 0.000 0.229 140 D C 0.449 176.714 176.300 -0.058 0.000 1.170 140 D CA 0.801 54.762 54.000 -0.066 0.000 0.827 140 D CB 0.335 41.080 40.800 -0.092 0.000 0.973 140 D HN 0.347 nan 8.370 nan 0.000 0.496 141 G N 0.624 109.396 108.800 -0.046 0.000 2.728 141 G HA2 -0.233 3.727 3.960 0.001 0.000 0.294 141 G HA3 -0.233 3.727 3.960 0.001 0.000 0.294 141 G C -0.330 174.558 174.900 -0.021 0.000 1.342 141 G CA -1.033 44.048 45.100 -0.033 0.000 0.866 141 G HN 0.169 nan 8.290 nan 0.000 0.534 142 N N -0.463 118.226 118.700 -0.018 0.000 2.530 142 N HA 0.455 5.195 4.740 0.001 0.000 0.273 142 N C -0.577 174.963 175.510 0.050 0.000 1.173 142 N CA 0.034 53.064 53.050 -0.034 0.000 0.967 142 N CB 1.003 39.427 38.487 -0.104 0.000 1.109 142 N HN 0.683 nan 8.380 nan 0.000 0.453 143 W N 2.799 124.003 121.300 -0.160 0.000 2.362 143 W HA 0.351 5.011 4.660 0.001 0.000 0.316 143 W C -1.406 175.060 176.519 -0.089 0.000 1.024 143 W CA -0.973 56.260 57.345 -0.187 0.000 1.270 143 W CB 0.507 29.742 29.460 -0.376 0.000 1.273 143 W HN 0.319 nan 8.180 nan 0.000 0.424 144 D N 6.046 126.381 120.400 -0.109 0.000 2.373 144 D HA 0.172 4.812 4.640 0.001 0.000 0.227 144 D C -0.867 175.186 176.300 -0.412 0.000 1.091 144 D CA -0.351 53.511 54.000 -0.231 0.000 0.840 144 D CB 1.803 42.590 40.800 -0.023 0.000 1.060 144 D HN 0.336 nan 8.370 nan 0.000 0.502 145 L N 4.272 125.100 121.223 -0.659 0.000 2.314 145 L HA 0.214 4.554 4.340 0.001 0.000 0.275 145 L C -0.733 175.892 176.870 -0.408 0.000 1.068 145 L CA -0.640 53.844 54.840 -0.593 0.000 0.894 145 L CB 0.957 42.496 42.059 -0.866 0.000 1.275 145 L HN 0.075 nan 8.230 nan 0.000 0.432 146 V N 5.512 125.258 119.914 -0.279 0.000 2.223 146 V HA 0.473 4.594 4.120 0.001 0.000 0.249 146 V C 1.158 177.158 176.094 -0.156 0.000 1.233 146 V CA -0.019 62.096 62.300 -0.310 0.000 1.131 146 V CB -0.487 31.132 31.823 -0.339 0.000 1.298 146 V HN 0.786 nan 8.190 nan 0.000 0.498 147 G N 2.685 111.412 108.800 -0.121 0.000 2.531 147 G HA2 0.538 4.499 3.960 0.001 0.000 0.313 147 G HA3 0.538 4.499 3.960 0.001 0.000 0.313 147 G C -0.531 174.392 174.900 0.038 0.000 1.238 147 G CA -0.551 44.546 45.100 -0.005 0.000 0.994 147 G HN 0.488 nan 8.290 nan 0.000 0.493 148 N N -1.007 117.750 118.700 0.094 0.000 2.577 148 N HA 0.208 4.948 4.740 0.001 0.000 0.285 148 N C 0.469 176.130 175.510 0.252 0.000 1.309 148 N CA -0.769 52.407 53.050 0.210 0.000 0.798 148 N CB 1.424 40.057 38.487 0.243 0.000 1.463 148 N HN 0.524 nan 8.380 nan 0.000 0.518 149 N N -1.084 117.804 118.700 0.313 0.000 2.362 149 N HA -0.016 4.725 4.740 0.001 0.000 0.204 149 N C -0.446 175.308 175.510 0.408 0.000 1.166 149 N CA 0.080 53.349 53.050 0.363 0.000 0.831 149 N CB 0.010 38.690 38.487 0.322 0.000 1.008 149 N HN 0.385 nan 8.380 nan 0.000 0.472 150 T N -0.064 114.646 114.554 0.260 0.000 2.912 150 T HA 0.373 4.723 4.350 0.001 0.000 0.299 150 T C -2.473 171.963 174.700 -0.439 0.000 1.052 150 T CA -1.726 60.327 62.100 -0.079 0.000 0.996 150 T CB 2.278 71.134 68.868 -0.020 0.000 1.070 150 T HN -0.166 nan 8.240 nan 0.000 0.465 151 P HA 0.192 nan 4.420 nan 0.000 0.241 151 P C 0.465 177.474 177.300 -0.485 0.000 1.191 151 P CA 0.279 62.898 63.100 -0.800 0.000 0.771 151 P CB -0.086 31.101 31.700 -0.854 0.000 0.929 152 I N -5.803 114.484 120.570 -0.473 0.000 3.457 152 I HA 0.669 4.840 4.170 0.001 0.000 0.307 152 I C -0.992 174.952 176.117 -0.288 0.000 1.138 152 I CA -1.662 59.370 61.300 -0.446 0.000 0.974 152 I CB 1.852 39.415 38.000 -0.728 0.000 1.324 152 I HN -0.300 nan 8.210 nan 0.000 0.485 153 F N -0.464 119.220 119.950 -0.443 0.000 2.664 153 F HA 0.494 5.022 4.527 0.001 0.000 0.317 153 F C -0.047 175.519 175.800 -0.390 0.000 1.108 153 F CA -0.730 57.052 58.000 -0.363 0.000 0.957 153 F CB 1.987 40.926 39.000 -0.101 0.000 1.365 153 F HN 0.410 nan 8.300 nan 0.000 0.475 154 F N 2.166 121.615 119.950 -0.834 0.000 2.293 154 F HA 0.036 4.563 4.527 0.001 0.000 0.300 154 F C 0.712 176.336 175.800 -0.292 0.000 1.086 154 F CA 0.866 58.475 58.000 -0.651 0.000 1.375 154 F CB -0.308 38.052 39.000 -1.067 0.000 1.045 154 F HN 0.119 nan 8.300 nan 0.000 0.516 155 I N -2.032 118.631 120.570 0.155 0.000 3.145 155 I HA 0.498 4.668 4.170 0.001 0.000 0.313 155 I C 0.587 176.833 176.117 0.214 0.000 1.122 155 I CA -1.159 60.260 61.300 0.198 0.000 0.987 155 I CB 2.322 40.496 38.000 0.290 0.000 1.236 155 I HN -0.062 nan 8.210 nan 0.000 0.453 156 R N 0.019 120.612 120.500 0.154 0.000 2.509 156 R HA 0.398 4.739 4.340 0.001 0.000 0.297 156 R C -0.691 175.685 176.300 0.127 0.000 0.951 156 R CA -0.305 55.870 56.100 0.126 0.000 1.103 156 R CB 0.429 30.777 30.300 0.079 0.000 1.283 156 R HN 0.713 nan 8.270 nan 0.000 0.534 157 D N 1.504 121.995 120.400 0.153 0.000 2.863 157 D HA 0.190 4.831 4.640 0.001 0.000 0.245 157 D C -1.932 174.472 176.300 0.173 0.000 1.211 157 D CA -2.180 51.901 54.000 0.135 0.000 0.888 157 D CB 2.679 43.550 40.800 0.120 0.000 1.483 157 D HN -0.173 nan 8.370 nan 0.000 0.533 158 P HA -0.093 nan 4.420 nan 0.000 0.219 158 P C 1.763 179.176 177.300 0.187 0.000 1.146 158 P CA 0.406 63.595 63.100 0.148 0.000 0.808 158 P CB 0.665 32.403 31.700 0.063 0.000 0.779 159 I N -1.061 119.596 120.570 0.145 0.000 2.756 159 I HA -0.163 4.008 4.170 0.001 0.000 0.262 159 I C 1.721 177.935 176.117 0.162 0.000 1.225 159 I CA 0.813 62.190 61.300 0.128 0.000 1.472 159 I CB -0.070 37.982 38.000 0.086 0.000 1.094 159 I HN -0.150 nan 8.210 nan 0.000 0.454 160 L N -0.906 120.453 121.223 0.226 0.000 2.592 160 L HA 0.005 4.346 4.340 0.001 0.000 0.227 160 L C 1.711 178.755 176.870 0.290 0.000 1.127 160 L CA 0.424 55.431 54.840 0.279 0.000 0.884 160 L CB -0.417 41.862 42.059 0.366 0.000 1.065 160 L HN 0.152 nan 8.230 nan 0.000 0.457 161 F N 1.862 121.909 119.950 0.160 0.000 2.102 161 F HA -0.138 4.389 4.527 0.001 0.000 0.298 161 F C -0.440 175.367 175.800 0.011 0.000 1.105 161 F CA 1.648 59.753 58.000 0.175 0.000 1.239 161 F CB -0.956 38.136 39.000 0.154 0.000 0.991 161 F HN 0.111 nan 8.300 nan 0.000 0.474 162 P HA -0.144 nan 4.420 nan 0.000 0.216 162 P C 1.805 178.695 177.300 -0.682 0.000 1.150 162 P CA 2.144 65.029 63.100 -0.358 0.000 0.837 162 P CB -0.037 31.518 31.700 -0.240 0.000 0.786 163 S N -1.349 114.103 115.700 -0.412 0.000 2.368 163 S HA -0.152 4.318 4.470 0.001 0.000 0.224 163 S C 1.634 175.820 174.600 -0.690 0.000 1.029 163 S CA 0.978 58.941 58.200 -0.395 0.000 0.988 163 S CB -1.197 61.953 63.200 -0.082 0.000 0.838 163 S HN 0.178 nan 8.310 nan 0.000 0.462 164 F N 2.286 121.668 119.950 -0.945 0.000 2.069 164 F HA -0.169 4.359 4.527 0.001 0.000 0.298 164 F C 1.886 177.165 175.800 -0.868 0.000 1.113 164 F CA 1.276 58.525 58.000 -1.252 0.000 1.214 164 F CB -0.140 38.443 39.000 -0.694 0.000 0.978 164 F HN 0.089 nan 8.300 nan 0.000 0.474 165 I N 0.632 120.543 120.570 -1.098 0.000 2.208 165 I HA -0.315 3.855 4.170 0.001 0.000 0.245 165 I C 2.387 178.145 176.117 -0.600 0.000 1.097 165 I CA 1.721 62.441 61.300 -0.967 0.000 1.363 165 I CB -1.874 35.679 38.000 -0.746 0.000 1.051 165 I HN 0.363 nan 8.210 nan 0.000 0.413 166 H N 0.452 119.189 119.070 -0.555 0.000 2.352 166 H HA -0.141 4.415 4.556 0.001 0.000 0.299 166 H C 2.478 177.537 175.328 -0.449 0.000 1.097 166 H CA 1.572 57.379 56.048 -0.402 0.000 1.311 166 H CB 0.169 29.760 29.762 -0.286 0.000 1.377 166 H HN 0.389 nan 8.280 nan 0.000 0.504 167 S N 0.542 115.969 115.700 -0.454 0.000 2.419 167 S HA -0.148 4.323 4.470 0.001 0.000 0.233 167 S C 1.870 176.131 174.600 -0.566 0.000 1.016 167 S CA 0.858 58.767 58.200 -0.484 0.000 0.974 167 S CB 0.028 62.878 63.200 -0.582 0.000 0.786 167 S HN 0.358 nan 8.310 nan 0.000 0.492 168 Q N 0.916 120.272 119.800 -0.740 0.000 2.389 168 Q HA 0.280 4.621 4.340 0.001 0.000 0.204 168 Q C 0.830 176.560 176.000 -0.450 0.000 0.944 168 Q CA 0.678 56.064 55.803 -0.695 0.000 0.908 168 Q CB 0.096 28.275 28.738 -0.932 0.000 1.002 168 Q HN 0.664 nan 8.270 nan 0.000 0.493 169 K N 0.148 120.318 120.400 -0.383 0.000 2.580 169 K HA 0.364 4.684 4.320 0.001 0.000 0.287 169 K C 0.139 176.588 176.600 -0.252 0.000 1.005 169 K CA -0.730 55.385 56.287 -0.286 0.000 1.200 169 K CB 0.578 32.927 32.500 -0.252 0.000 1.568 169 K HN -0.128 nan 8.250 nan 0.000 0.685 170 R N 1.788 122.134 120.500 -0.255 0.000 2.490 170 R HA 0.097 4.438 4.340 0.001 0.000 0.278 170 R C 0.150 176.340 176.300 -0.183 0.000 1.069 170 R CA -0.552 55.396 56.100 -0.253 0.000 1.080 170 R CB 0.304 30.346 30.300 -0.429 0.000 1.030 170 R HN 0.475 nan 8.270 nan 0.000 0.491 171 N N 3.838 122.459 118.700 -0.131 0.000 2.454 171 N HA -0.030 4.710 4.740 0.001 0.000 0.260 171 N C -1.505 173.971 175.510 -0.057 0.000 1.218 171 N CA -1.078 51.921 53.050 -0.086 0.000 0.904 171 N CB 0.960 39.416 38.487 -0.052 0.000 1.065 171 N HN 0.378 nan 8.380 nan 0.000 0.462 172 P HA -0.171 nan 4.420 nan 0.000 0.221 172 P C 0.872 178.164 177.300 -0.014 0.000 1.145 172 P CA 1.401 64.470 63.100 -0.051 0.000 0.795 172 P CB 0.425 32.076 31.700 -0.082 0.000 0.775 173 Q N 0.205 120.000 119.800 -0.009 0.000 2.274 173 Q HA -0.038 4.303 4.340 0.001 0.000 0.198 173 Q C 2.180 178.191 176.000 0.017 0.000 0.955 173 Q CA 1.645 57.447 55.803 -0.001 0.000 0.859 173 Q CB -0.317 28.418 28.738 -0.006 0.000 0.956 173 Q HN 0.196 nan 8.270 nan 0.000 0.516 174 T N -3.126 111.442 114.554 0.023 0.000 3.014 174 T HA -0.075 4.275 4.350 0.001 0.000 0.263 174 T C 0.384 175.149 174.700 0.107 0.000 1.078 174 T CA 1.084 63.208 62.100 0.039 0.000 1.135 174 T CB -0.211 68.667 68.868 0.018 0.000 0.895 174 T HN 0.645 nan 8.240 nan 0.000 0.480 175 H N -0.126 118.916 119.070 -0.047 0.000 2.969 175 H HA -0.093 4.463 4.556 0.001 0.000 0.269 175 H C -0.750 174.551 175.328 -0.046 0.000 1.230 175 H CA 0.476 56.493 56.048 -0.051 0.000 1.123 175 H CB -2.223 27.514 29.762 -0.042 0.000 1.289 175 H HN 0.551 nan 8.280 nan 0.000 0.364 176 L N 0.233 121.422 121.223 -0.057 0.000 2.322 176 L HA 0.441 4.781 4.340 0.001 0.000 0.269 176 L C 0.617 177.426 176.870 -0.103 0.000 1.012 176 L CA -1.403 53.393 54.840 -0.074 0.000 0.815 176 L CB 1.129 43.173 42.059 -0.025 0.000 1.295 176 L HN -0.102 nan 8.230 nan 0.000 0.438 177 K N 1.329 121.675 120.400 -0.090 0.000 2.436 177 K HA 0.091 4.412 4.320 0.001 0.000 0.275 177 K C -0.737 175.830 176.600 -0.056 0.000 0.999 177 K CA 0.137 56.375 56.287 -0.082 0.000 0.980 177 K CB 0.387 32.863 32.500 -0.039 0.000 0.919 177 K HN 0.438 nan 8.250 nan 0.000 0.484 178 D N 3.059 123.420 120.400 -0.066 0.000 2.421 178 D HA 0.242 4.883 4.640 0.001 0.000 0.254 178 D C -2.040 174.239 176.300 -0.035 0.000 1.238 178 D CA -2.059 51.911 54.000 -0.051 0.000 0.919 178 D CB 1.524 42.285 40.800 -0.064 0.000 1.152 178 D HN -0.009 nan 8.370 nan 0.000 0.552 179 P HA -0.079 nan 4.420 nan 0.000 0.218 179 P C 0.714 178.066 177.300 0.086 0.000 1.148 179 P CA 0.770 63.883 63.100 0.023 0.000 0.822 179 P CB 0.581 32.212 31.700 -0.115 0.000 0.784 180 D N -1.658 118.754 120.400 0.019 0.000 2.117 180 D HA -0.098 4.542 4.640 0.001 0.000 0.198 180 D C 1.894 178.203 176.300 0.014 0.000 0.982 180 D CA 1.205 55.214 54.000 0.015 0.000 0.828 180 D CB -0.501 40.303 40.800 0.007 0.000 0.967 180 D HN 0.146 nan 8.370 nan 0.000 0.464 181 M N -0.414 119.170 119.600 -0.027 0.000 2.099 181 M HA -0.125 4.355 4.480 0.001 0.000 0.262 181 M C 2.228 178.440 176.300 -0.147 0.000 1.067 181 M CA 0.774 56.033 55.300 -0.069 0.000 1.124 181 M CB -0.073 32.457 32.600 -0.116 0.000 1.353 181 M HN -0.096 nan 8.290 nan 0.000 0.410 182 V N -0.937 118.836 119.914 -0.235 0.000 2.255 182 V HA -0.280 3.841 4.120 0.001 0.000 0.247 182 V C 1.697 177.455 176.094 -0.559 0.000 1.051 182 V CA 2.088 64.051 62.300 -0.561 0.000 1.018 182 V CB -0.706 30.807 31.823 -0.518 0.000 0.641 182 V HN 0.589 nan 8.190 nan 0.000 0.445 183 W N -0.301 120.974 121.300 -0.043 0.000 2.658 183 W HA 0.026 4.686 4.660 0.001 0.000 0.263 183 W C 2.199 178.741 176.519 0.038 0.000 1.274 183 W CA 0.718 58.115 57.345 0.087 0.000 1.343 183 W CB -0.215 29.297 29.460 0.087 0.000 1.106 183 W HN 0.290 nan 8.180 nan 0.000 0.615 184 D N -0.082 120.412 120.400 0.157 0.000 2.097 184 D HA -0.233 4.408 4.640 0.001 0.000 0.197 184 D C 1.838 178.214 176.300 0.128 0.000 0.984 184 D CA 1.214 55.275 54.000 0.102 0.000 0.826 184 D CB -0.419 40.432 40.800 0.085 0.000 0.973 184 D HN 0.100 nan 8.370 nan 0.000 0.460 185 F N -0.297 119.639 119.950 -0.022 0.000 2.075 185 F HA -0.133 4.395 4.527 0.001 0.000 0.297 185 F C 1.894 177.753 175.800 0.099 0.000 1.113 185 F CA 1.411 59.401 58.000 -0.015 0.000 1.218 185 F CB -0.251 38.675 39.000 -0.124 0.000 0.984 185 F HN 0.026 nan 8.300 nan 0.000 0.472 186 W N 0.956 122.295 121.300 0.065 0.000 2.358 186 W HA -0.168 4.493 4.660 0.001 0.000 0.303 186 W C 3.082 179.556 176.519 -0.075 0.000 1.208 186 W CA 1.800 59.115 57.345 -0.050 0.000 1.274 186 W CB -1.700 27.695 29.460 -0.109 0.000 1.138 186 W HN 0.263 nan 8.180 nan 0.000 0.515 187 S N -0.373 115.476 115.700 0.248 0.000 2.402 187 S HA -0.113 4.357 4.470 0.001 0.000 0.229 187 S C 1.910 176.506 174.600 -0.007 0.000 1.021 187 S CA 1.015 59.276 58.200 0.101 0.000 0.974 187 S CB -0.851 62.418 63.200 0.116 0.000 0.800 187 S HN 0.242 nan 8.310 nan 0.000 0.484 188 L N 0.053 121.252 121.223 -0.040 0.000 2.341 188 L HA 0.216 4.557 4.340 0.001 0.000 0.214 188 L C 0.880 177.649 176.870 -0.168 0.000 1.115 188 L CA 0.393 55.180 54.840 -0.089 0.000 0.820 188 L CB -0.044 41.965 42.059 -0.084 0.000 0.944 188 L HN 0.121 nan 8.230 nan 0.000 0.452 189 R N 0.462 120.811 120.500 -0.251 0.000 2.724 189 R HA 0.221 4.561 4.340 0.001 0.000 0.284 189 R C -1.911 174.297 176.300 -0.155 0.000 1.481 189 R CA -2.063 53.877 56.100 -0.266 0.000 1.652 189 R CB 0.060 30.037 30.300 -0.538 0.000 1.175 189 R HN -0.018 nan 8.270 nan 0.000 0.613 190 P HA -0.164 nan 4.420 nan 0.000 0.229 190 P C 0.759 177.981 177.300 -0.130 0.000 1.150 190 P CA 0.868 63.884 63.100 -0.140 0.000 0.765 190 P CB 0.387 32.006 31.700 -0.134 0.000 0.783 191 E N 0.918 121.056 120.200 -0.103 0.000 2.338 191 E HA -0.115 4.236 4.350 0.001 0.000 0.197 191 E C 1.489 178.021 176.600 -0.114 0.000 1.007 191 E CA 1.304 57.650 56.400 -0.089 0.000 0.849 191 E CB -0.939 28.731 29.700 -0.050 0.000 0.774 191 E HN 0.354 nan 8.360 nan 0.000 0.506 192 S N 0.703 116.328 115.700 -0.125 0.000 2.522 192 S HA 0.024 4.494 4.470 0.001 0.000 0.227 192 S C 2.095 176.536 174.600 -0.265 0.000 0.986 192 S CA 0.060 58.155 58.200 -0.176 0.000 0.929 192 S CB -0.586 62.530 63.200 -0.139 0.000 0.769 192 S HN 0.199 nan 8.310 nan 0.000 0.529 193 L N 0.848 121.947 121.223 -0.207 0.000 2.043 193 L HA -0.216 4.124 4.340 0.001 0.000 0.212 193 L C 2.865 179.707 176.870 -0.048 0.000 1.075 193 L CA 2.181 56.937 54.840 -0.140 0.000 0.752 193 L CB -0.794 41.188 42.059 -0.129 0.000 0.891 193 L HN 0.522 nan 8.230 nan 0.000 0.432 194 H N -0.924 117.983 119.070 -0.271 0.000 2.293 194 H HA -0.237 4.319 4.556 0.001 0.000 0.300 194 H C 2.389 177.303 175.328 -0.689 0.000 1.082 194 H CA 1.489 57.283 56.048 -0.422 0.000 1.308 194 H CB 0.369 29.835 29.762 -0.494 0.000 1.375 194 H HN 0.199 nan 8.280 nan 0.000 0.495 195 Q N 0.535 119.913 119.800 -0.704 0.000 2.172 195 Q HA -0.064 4.276 4.340 0.001 0.000 0.200 195 Q C 2.235 177.881 176.000 -0.590 0.000 0.964 195 Q CA 1.106 56.334 55.803 -0.958 0.000 0.855 195 Q CB -0.195 27.722 28.738 -1.367 0.000 0.918 195 Q HN 0.322 nan 8.270 nan 0.000 0.444 196 V N 0.074 119.770 119.914 -0.364 0.000 2.427 196 V HA -0.223 3.897 4.120 0.001 0.000 0.248 196 V C 2.137 178.387 176.094 0.259 0.000 1.051 196 V CA 1.885 64.124 62.300 -0.103 0.000 1.048 196 V CB -0.560 31.062 31.823 -0.334 0.000 0.666 196 V HN 0.350 nan 8.190 nan 0.000 0.456 197 S N -0.565 115.287 115.700 0.253 0.000 2.368 197 S HA -0.096 4.375 4.470 0.001 0.000 0.224 197 S C 1.793 176.681 174.600 0.480 0.000 1.029 197 S CA 1.453 59.948 58.200 0.492 0.000 0.988 197 S CB -0.391 63.162 63.200 0.588 0.000 0.838 197 S HN 0.584 nan 8.310 nan 0.000 0.462 198 F N 0.814 120.675 119.950 -0.147 0.000 2.113 198 F HA -0.091 4.436 4.527 0.001 0.000 0.297 198 F C 2.276 178.055 175.800 -0.036 0.000 1.103 198 F CA 0.350 58.216 58.000 -0.224 0.000 1.248 198 F CB -0.244 38.498 39.000 -0.431 0.000 0.999 198 F HN 0.182 nan 8.300 nan 0.000 0.475 199 L N -0.173 121.140 121.223 0.150 0.000 2.012 199 L HA -0.221 4.120 4.340 0.001 0.000 0.210 199 L C 1.524 178.375 176.870 -0.032 0.000 1.073 199 L CA 1.957 56.816 54.840 0.031 0.000 0.748 199 L CB -0.899 41.162 42.059 0.003 0.000 0.891 199 L HN -0.001 nan 8.230 nan 0.000 0.431 200 F N -0.604 119.452 119.950 0.177 0.000 2.773 200 F HA 0.153 4.681 4.527 0.001 0.000 0.304 200 F C 1.628 177.527 175.800 0.166 0.000 1.129 200 F CA 0.211 58.319 58.000 0.180 0.000 1.378 200 F CB -0.623 38.504 39.000 0.211 0.000 1.095 200 F HN 0.159 nan 8.300 nan 0.000 0.565 201 S N -1.095 114.781 115.700 0.293 0.000 2.671 201 S HA 0.117 4.587 4.470 0.001 0.000 0.272 201 S C 1.113 175.793 174.600 0.133 0.000 1.174 201 S CA -0.681 57.656 58.200 0.227 0.000 1.004 201 S CB 0.702 64.078 63.200 0.294 0.000 1.077 201 S HN 0.071 nan 8.310 nan 0.000 0.553 202 D N 0.498 120.952 120.400 0.091 0.000 2.182 202 D HA -0.071 4.570 4.640 0.001 0.000 0.201 202 D C 1.685 178.017 176.300 0.053 0.000 0.986 202 D CA 1.151 55.185 54.000 0.056 0.000 0.847 202 D CB -0.284 40.535 40.800 0.031 0.000 0.942 202 D HN 0.522 nan 8.370 nan 0.000 0.467 203 R N 0.282 120.817 120.500 0.060 0.000 2.328 203 R HA 0.108 4.448 4.340 0.001 0.000 0.200 203 R C 1.990 178.328 176.300 0.064 0.000 0.983 203 R CA 0.313 56.449 56.100 0.060 0.000 1.062 203 R CB -0.094 30.234 30.300 0.047 0.000 0.956 203 R HN 0.107 nan 8.270 nan 0.000 0.479 204 G N 1.064 109.895 108.800 0.052 0.000 2.443 204 G HA2 -0.094 3.866 3.960 0.001 0.000 0.219 204 G HA3 -0.094 3.866 3.960 0.001 0.000 0.219 204 G C 0.810 175.723 174.900 0.021 0.000 1.131 204 G CA 0.361 45.474 45.100 0.022 0.000 0.775 204 G HN 0.190 nan 8.290 nan 0.000 0.547 205 I N 2.188 122.775 120.570 0.028 0.000 2.698 205 I HA 0.239 4.410 4.170 0.001 0.000 0.276 205 I C -2.484 173.652 176.117 0.033 0.000 1.166 205 I CA -2.011 59.301 61.300 0.022 0.000 1.101 205 I CB 2.252 40.249 38.000 -0.005 0.000 1.305 205 I HN -0.100 nan 8.210 nan 0.000 0.526 206 P HA -0.006 nan 4.420 nan 0.000 0.272 206 P C -0.515 176.828 177.300 0.072 0.000 1.223 206 P CA -0.095 63.054 63.100 0.083 0.000 0.784 206 P CB 1.201 32.976 31.700 0.124 0.000 0.923 207 D N 1.431 121.889 120.400 0.097 0.000 2.508 207 D HA 0.313 4.954 4.640 0.001 0.000 0.224 207 D C 0.934 177.373 176.300 0.233 0.000 1.171 207 D CA 0.792 54.878 54.000 0.143 0.000 1.006 207 D CB -1.116 39.728 40.800 0.073 0.000 1.073 207 D HN 0.664 nan 8.370 nan 0.000 0.513 208 G N 3.430 112.326 108.800 0.160 0.000 2.828 208 G HA2 -0.259 3.702 3.960 0.001 0.000 0.463 208 G HA3 -0.259 3.702 3.960 0.001 0.000 0.463 208 G C 0.709 175.478 174.900 -0.218 0.000 1.394 208 G CA -0.437 44.607 45.100 -0.094 0.000 0.862 208 G HN 0.584 nan 8.290 nan 0.000 0.540 209 H N 0.441 119.384 119.070 -0.212 0.000 2.535 209 H HA 0.060 4.616 4.556 0.001 0.000 0.273 209 H C 2.697 177.797 175.328 -0.380 0.000 0.983 209 H CA 1.326 57.050 56.048 -0.540 0.000 1.238 209 H CB 0.168 29.129 29.762 -1.335 0.000 1.412 209 H HN 0.527 nan 8.280 nan 0.000 0.562 210 R N 0.276 120.677 120.500 -0.166 0.000 2.276 210 R HA 0.001 4.341 4.340 0.001 0.000 0.203 210 R C 0.303 176.394 176.300 -0.347 0.000 1.017 210 R CA 0.427 56.397 56.100 -0.217 0.000 1.010 210 R CB 0.229 30.284 30.300 -0.408 0.000 0.900 210 R HN 0.354 nan 8.270 nan 0.000 0.469 211 H N 0.542 119.637 119.070 0.041 0.000 2.524 211 H HA 0.241 4.798 4.556 0.001 0.000 0.297 211 H C 0.110 175.513 175.328 0.126 0.000 1.115 211 H CA 0.038 56.118 56.048 0.052 0.000 1.027 211 H CB 0.043 29.821 29.762 0.026 0.000 1.591 211 H HN 0.191 nan 8.280 nan 0.000 0.543 212 M N -1.280 118.503 119.600 0.305 0.000 2.575 212 M HA 0.474 4.954 4.480 0.001 0.000 0.284 212 M C -1.345 175.248 176.300 0.489 0.000 1.253 212 M CA -1.073 54.425 55.300 0.331 0.000 0.861 212 M CB 2.232 35.002 32.600 0.283 0.000 1.733 212 M HN -0.280 nan 8.290 nan 0.000 0.462 213 N N 0.176 119.085 118.700 0.347 0.000 2.458 213 N HA 0.787 5.527 4.740 0.001 0.000 0.271 213 N C -0.608 174.914 175.510 0.021 0.000 1.210 213 N CA -0.110 53.057 53.050 0.194 0.000 0.978 213 N CB 1.618 40.033 38.487 -0.121 0.000 1.206 213 N HN 0.891 nan 8.380 nan 0.000 0.536 214 G N -0.535 107.892 108.800 -0.621 0.000 2.524 214 G HA2 0.679 4.639 3.960 0.001 0.000 0.310 214 G HA3 0.679 4.639 3.960 0.001 0.000 0.310 214 G C -1.791 172.006 174.900 -1.838 0.000 1.279 214 G CA -0.294 44.043 45.100 -1.270 0.000 0.974 214 G HN 0.404 nan 8.290 nan 0.000 0.484 215 Y N -0.624 119.121 120.300 -0.924 0.000 2.544 215 Y HA 0.479 5.030 4.550 0.001 0.000 0.342 215 Y C 1.128 176.891 175.900 -0.228 0.000 1.062 215 Y CA -0.461 57.310 58.100 -0.547 0.000 1.023 215 Y CB 2.482 40.717 38.460 -0.375 0.000 1.308 215 Y HN 0.646 nan 8.280 nan 0.000 0.457 216 G N -0.053 108.846 108.800 0.165 0.000 2.572 216 G HA2 0.116 4.077 3.960 0.001 0.000 0.216 216 G HA3 0.116 4.077 3.960 0.001 0.000 0.216 216 G C 0.848 175.872 174.900 0.207 0.000 1.133 216 G CA 0.902 46.203 45.100 0.335 0.000 0.791 216 G HN 0.730 nan 8.290 nan 0.000 0.538 217 S N -0.856 114.840 115.700 -0.007 0.000 1.694 217 S HA -0.245 4.225 4.470 0.001 0.000 0.236 217 S C 0.892 175.323 174.600 -0.282 0.000 0.821 217 S CA 1.374 59.432 58.200 -0.237 0.000 1.530 217 S CB -1.285 61.711 63.200 -0.339 0.000 1.703 217 S HN 0.684 nan 8.310 nan 0.000 0.517 218 H N 2.134 121.141 119.070 -0.106 0.000 2.757 218 H HA 0.302 4.858 4.556 0.001 0.000 0.370 218 H C 0.515 175.631 175.328 -0.353 0.000 1.172 218 H CA 0.926 56.785 56.048 -0.314 0.000 1.426 218 H CB 0.046 29.431 29.762 -0.628 0.000 1.438 218 H HN 0.366 nan 8.280 nan 0.000 0.612 219 T N 3.004 117.427 114.554 -0.217 0.000 2.832 219 T HA 0.294 4.645 4.350 0.001 0.000 0.296 219 T C 0.049 174.647 174.700 -0.170 0.000 0.968 219 T CA -0.070 61.929 62.100 -0.168 0.000 1.107 219 T CB -0.006 68.889 68.868 0.044 0.000 0.916 219 T HN 0.218 nan 8.240 nan 0.000 0.517 220 F N 1.243 121.249 119.950 0.094 0.000 2.631 220 F HA 0.627 5.154 4.527 0.001 0.000 0.350 220 F C 0.460 176.419 175.800 0.265 0.000 1.080 220 F CA -1.188 56.919 58.000 0.179 0.000 1.026 220 F CB 1.587 40.730 39.000 0.238 0.000 1.347 220 F HN 0.232 nan 8.300 nan 0.000 0.501 221 K N 1.491 122.159 120.400 0.446 0.000 2.345 221 K HA 0.656 4.976 4.320 0.001 0.000 0.255 221 K C -1.854 174.847 176.600 0.169 0.000 0.934 221 K CA -0.421 56.031 56.287 0.274 0.000 0.801 221 K CB 1.179 33.808 32.500 0.215 0.000 1.137 221 K HN 0.564 nan 8.250 nan 0.000 0.424 222 L N 4.091 125.367 121.223 0.089 0.000 2.329 222 L HA 0.576 4.917 4.340 0.001 0.000 0.279 222 L C -0.885 175.984 176.870 -0.002 0.000 1.014 222 L CA -1.305 53.576 54.840 0.067 0.000 0.814 222 L CB 1.957 44.069 42.059 0.088 0.000 1.257 222 L HN 0.340 nan 8.230 nan 0.000 0.424 223 V N 1.808 121.717 119.914 -0.008 0.000 2.531 223 V HA 0.345 4.465 4.120 0.001 0.000 0.301 223 V C -0.299 175.788 176.094 -0.011 0.000 1.034 223 V CA -0.898 61.368 62.300 -0.057 0.000 0.865 223 V CB 1.760 33.545 31.823 -0.063 0.000 0.995 223 V HN 0.900 nan 8.190 nan 0.000 0.424 224 N N 4.088 122.777 118.700 -0.017 0.000 2.476 224 N HA 0.478 5.218 4.740 0.001 0.000 0.287 224 N C 1.112 176.612 175.510 -0.016 0.000 1.262 224 N CA -0.102 52.943 53.050 -0.009 0.000 0.980 224 N CB 0.919 39.394 38.487 -0.020 0.000 1.163 224 N HN 0.554 nan 8.380 nan 0.000 0.592 225 A N -0.530 122.279 122.820 -0.018 0.000 2.019 225 A HA -0.147 4.173 4.320 0.001 0.000 0.219 225 A C 1.246 178.821 177.584 -0.015 0.000 1.164 225 A CA 1.117 53.144 52.037 -0.017 0.000 0.644 225 A CB -0.775 18.213 19.000 -0.020 0.000 0.805 225 A HN 0.702 nan 8.150 nan 0.000 0.449 226 N N -0.817 117.871 118.700 -0.020 0.000 2.398 226 N HA 0.141 4.882 4.740 0.001 0.000 0.188 226 N C 1.166 176.668 175.510 -0.013 0.000 1.122 226 N CA 1.007 54.046 53.050 -0.019 0.000 0.866 226 N CB 0.327 38.798 38.487 -0.025 0.000 0.970 226 N HN 0.634 nan 8.380 nan 0.000 0.462 227 G N 0.770 109.565 108.800 -0.008 0.000 2.179 227 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 227 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 227 G C -0.202 174.698 174.900 0.000 0.000 0.977 227 G CA -0.083 45.027 45.100 0.017 0.000 0.641 227 G HN 0.427 nan 8.290 nan 0.000 0.533 228 E N 0.459 120.627 120.200 -0.053 0.000 2.313 228 E HA 0.602 4.953 4.350 0.001 0.000 0.276 228 E C 0.428 176.908 176.600 -0.201 0.000 1.031 228 E CA 0.263 56.597 56.400 -0.111 0.000 0.857 228 E CB 1.341 30.995 29.700 -0.076 0.000 1.040 228 E HN 0.694 nan 8.360 nan 0.000 0.408 229 A N 2.209 124.802 122.820 -0.379 0.000 2.380 229 A HA 0.734 5.054 4.320 0.001 0.000 0.315 229 A C -0.622 176.837 177.584 -0.208 0.000 1.101 229 A CA -0.684 51.093 52.037 -0.432 0.000 0.771 229 A CB 1.332 19.756 19.000 -0.959 0.000 1.287 229 A HN 0.438 nan 8.150 nan 0.000 0.436 230 V N -1.838 118.066 119.914 -0.017 0.000 3.159 230 V HA 0.785 4.905 4.120 0.001 0.000 0.308 230 V C -1.388 174.709 176.094 0.006 0.000 1.190 230 V CA -1.051 61.310 62.300 0.103 0.000 1.037 230 V CB 1.210 33.097 31.823 0.108 0.000 1.060 230 V HN 0.773 nan 8.190 nan 0.000 0.437 231 Y N 1.118 121.531 120.300 0.188 0.000 2.376 231 Y HA 0.833 5.383 4.550 0.001 0.000 0.325 231 Y C 0.657 176.695 175.900 0.230 0.000 1.199 231 Y CA -0.113 58.102 58.100 0.192 0.000 1.206 231 Y CB 1.652 40.218 38.460 0.176 0.000 1.229 231 Y HN 1.255 nan 8.280 nan 0.000 0.480 232 C N 1.010 120.529 119.300 0.365 0.000 3.291 232 C HA 0.828 5.288 4.460 0.001 0.000 0.316 232 C C -1.580 173.256 174.990 -0.257 0.000 1.391 232 C CA -1.189 57.871 59.018 0.070 0.000 1.394 232 C CB 2.135 29.753 27.740 -0.204 0.000 1.744 232 C HN 0.730 nan 8.230 nan 0.000 0.461 233 K N 0.730 120.881 120.400 -0.415 0.000 2.422 233 K HA 0.643 4.963 4.320 0.001 0.000 0.251 233 K C -1.814 174.599 176.600 -0.312 0.000 0.933 233 K CA -0.105 55.918 56.287 -0.441 0.000 0.798 233 K CB 1.860 34.047 32.500 -0.520 0.000 1.238 233 K HN 0.729 nan 8.250 nan 0.000 0.428 234 F N 2.067 122.022 119.950 0.009 0.000 2.436 234 F HA 0.385 4.912 4.527 0.001 0.000 0.340 234 F C 0.725 176.435 175.800 -0.148 0.000 1.113 234 F CA -0.352 57.618 58.000 -0.050 0.000 1.022 234 F CB 1.155 40.157 39.000 0.003 0.000 1.128 234 F HN 0.255 nan 8.300 nan 0.000 0.466 235 H N 3.106 122.174 119.070 -0.004 0.000 2.667 235 H HA 0.323 4.879 4.556 0.001 0.000 0.353 235 H C -1.542 173.791 175.328 0.007 0.000 1.072 235 H CA -0.844 55.165 56.048 -0.066 0.000 1.214 235 H CB 2.218 31.997 29.762 0.029 0.000 1.600 235 H HN 0.689 nan 8.280 nan 0.000 0.527 236 Y N 0.575 120.813 120.300 -0.105 0.000 2.402 236 Y HA 0.377 4.928 4.550 0.001 0.000 0.325 236 Y C -0.518 175.528 175.900 0.244 0.000 1.009 236 Y CA -1.211 56.952 58.100 0.106 0.000 1.278 236 Y CB 0.804 39.306 38.460 0.070 0.000 1.105 236 Y HN 0.167 nan 8.280 nan 0.000 0.476 237 K N 1.894 122.568 120.400 0.457 0.000 2.205 237 K HA 0.205 4.526 4.320 0.001 0.000 0.279 237 K C 0.096 176.953 176.600 0.428 0.000 1.027 237 K CA -0.598 55.916 56.287 0.379 0.000 0.932 237 K CB 1.938 34.610 32.500 0.287 0.000 1.032 237 K HN 0.752 nan 8.250 nan 0.000 0.466 238 T N 1.667 116.401 114.554 0.299 0.000 2.853 238 T HA -0.008 4.343 4.350 0.001 0.000 0.298 238 T C 0.482 175.095 174.700 -0.144 0.000 0.978 238 T CA -0.256 61.749 62.100 -0.159 0.000 1.152 238 T CB 0.078 68.911 68.868 -0.058 0.000 0.914 238 T HN 0.336 nan 8.240 nan 0.000 0.539 239 D N 3.857 124.083 120.400 -0.291 0.000 2.355 239 D HA 0.020 4.660 4.640 0.001 0.000 0.218 239 D C 1.571 177.790 176.300 -0.136 0.000 1.004 239 D CA 0.650 54.568 54.000 -0.137 0.000 0.880 239 D CB 0.334 41.062 40.800 -0.119 0.000 0.911 239 D HN 0.600 nan 8.370 nan 0.000 0.528 240 Q N -0.089 119.581 119.800 -0.217 0.000 2.360 240 Q HA 0.350 4.691 4.340 0.001 0.000 0.202 240 Q C 0.666 176.719 176.000 0.089 0.000 0.915 240 Q CA 0.201 55.932 55.803 -0.120 0.000 0.943 240 Q CB 0.820 29.345 28.738 -0.356 0.000 1.064 240 Q HN 0.170 nan 8.270 nan 0.000 0.511 241 G N 0.676 109.518 108.800 0.069 0.000 2.767 241 G HA2 -0.182 3.778 3.960 0.001 0.000 0.686 241 G HA3 -0.182 3.778 3.960 0.001 0.000 0.686 241 G C -0.678 174.339 174.900 0.195 0.000 1.213 241 G CA -0.955 44.216 45.100 0.120 0.000 0.803 241 G HN 0.079 nan 8.290 nan 0.000 0.603 242 I N 1.513 122.161 120.570 0.129 0.000 2.618 242 I HA 0.318 4.489 4.170 0.001 0.000 0.284 242 I C 0.753 176.907 176.117 0.062 0.000 1.146 242 I CA 0.726 62.102 61.300 0.127 0.000 1.425 242 I CB 1.118 39.178 38.000 0.098 0.000 1.383 242 I HN 0.651 nan 8.210 nan 0.000 0.562 243 K N 6.037 126.467 120.400 0.052 0.000 2.553 243 K HA 0.402 4.723 4.320 0.001 0.000 0.250 243 K C -1.212 175.382 176.600 -0.009 0.000 0.953 243 K CA -0.641 55.598 56.287 -0.080 0.000 0.800 243 K CB 1.742 33.991 32.500 -0.418 0.000 1.243 243 K HN 0.545 nan 8.250 nan 0.000 0.435 244 N N 3.161 121.851 118.700 -0.016 0.000 2.402 244 N HA 0.499 5.240 4.740 0.001 0.000 0.294 244 N C -0.958 174.540 175.510 -0.020 0.000 1.203 244 N CA -0.608 52.445 53.050 0.004 0.000 0.838 244 N CB 1.374 39.871 38.487 0.016 0.000 1.306 244 N HN 0.387 nan 8.380 nan 0.000 0.510 245 L N 0.875 122.084 121.223 -0.023 0.000 2.317 245 L HA 0.352 4.692 4.340 0.001 0.000 0.281 245 L C 0.876 177.726 176.870 -0.033 0.000 1.024 245 L CA -0.739 54.071 54.840 -0.051 0.000 0.810 245 L CB 1.466 43.466 42.059 -0.099 0.000 1.240 245 L HN 0.616 nan 8.230 nan 0.000 0.427 246 S N 1.498 117.179 115.700 -0.031 0.000 2.584 246 S HA 0.105 4.575 4.470 0.001 0.000 0.270 246 S C 1.235 175.828 174.600 -0.011 0.000 1.346 246 S CA -0.874 57.319 58.200 -0.012 0.000 1.018 246 S CB 1.340 64.534 63.200 -0.011 0.000 0.899 246 S HN 0.350 nan 8.310 nan 0.000 0.542 247 V N 1.619 121.540 119.914 0.012 0.000 2.380 247 V HA -0.203 3.917 4.120 0.001 0.000 0.251 247 V C 2.742 178.841 176.094 0.008 0.000 1.063 247 V CA 2.476 64.788 62.300 0.020 0.000 1.055 247 V CB -1.247 30.607 31.823 0.051 0.000 0.657 247 V HN 1.040 nan 8.190 nan 0.000 0.455 248 E N -0.148 120.055 120.200 0.006 0.000 2.047 248 E HA -0.236 4.115 4.350 0.001 0.000 0.191 248 E C 1.918 178.505 176.600 -0.021 0.000 0.987 248 E CA 1.502 57.902 56.400 0.000 0.000 0.799 248 E CB -0.067 29.635 29.700 0.005 0.000 0.752 248 E HN 0.592 nan 8.360 nan 0.000 0.449 249 D N 0.090 120.467 120.400 -0.037 0.000 2.144 249 D HA -0.123 4.517 4.640 0.001 0.000 0.200 249 D C 1.800 178.038 176.300 -0.103 0.000 0.978 249 D CA 1.239 55.198 54.000 -0.068 0.000 0.833 249 D CB -0.323 40.430 40.800 -0.079 0.000 0.961 249 D HN 0.286 nan 8.370 nan 0.000 0.470 250 A N 1.130 123.893 122.820 -0.094 0.000 1.902 250 A HA -0.077 4.243 4.320 0.001 0.000 0.217 250 A C 2.322 179.861 177.584 -0.074 0.000 1.181 250 A CA 2.275 54.248 52.037 -0.107 0.000 0.623 250 A CB -0.705 18.254 19.000 -0.068 0.000 0.818 250 A HN 0.239 nan 8.150 nan 0.000 0.443 251 A N -0.301 122.496 122.820 -0.039 0.000 1.877 251 A HA -0.166 4.155 4.320 0.001 0.000 0.216 251 A C 2.268 179.837 177.584 -0.025 0.000 1.186 251 A CA 1.778 53.803 52.037 -0.019 0.000 0.620 251 A CB -0.517 18.483 19.000 0.001 0.000 0.822 251 A HN 0.572 nan 8.150 nan 0.000 0.443 252 R N -0.317 120.164 120.500 -0.033 0.000 2.081 252 R HA -0.056 4.284 4.340 0.001 0.000 0.235 252 R C 1.927 178.203 176.300 -0.040 0.000 1.131 252 R CA 1.579 57.661 56.100 -0.029 0.000 0.960 252 R CB -0.403 29.879 30.300 -0.029 0.000 0.856 252 R HN 0.508 nan 8.270 nan 0.000 0.436 253 L N 0.928 122.102 121.223 -0.081 0.000 2.141 253 L HA -0.125 4.216 4.340 0.001 0.000 0.209 253 L C 2.586 179.427 176.870 -0.049 0.000 1.094 253 L CA 1.400 56.180 54.840 -0.100 0.000 0.763 253 L CB -0.402 41.490 42.059 -0.278 0.000 0.908 253 L HN 0.372 nan 8.230 nan 0.000 0.437 254 S N -0.991 114.683 115.700 -0.044 0.000 2.442 254 S HA -0.241 4.230 4.470 0.001 0.000 0.236 254 S C 1.877 176.479 174.600 0.003 0.000 1.007 254 S CA 1.147 59.339 58.200 -0.012 0.000 0.965 254 S CB -0.174 63.019 63.200 -0.011 0.000 0.773 254 S HN 0.526 nan 8.310 nan 0.000 0.504 255 Q N 1.006 120.806 119.800 -0.000 0.000 2.304 255 Q HA 0.069 4.409 4.340 0.001 0.000 0.204 255 Q C 1.825 177.832 176.000 0.013 0.000 0.936 255 Q CA 0.893 56.700 55.803 0.007 0.000 0.878 255 Q CB -0.170 28.571 28.738 0.005 0.000 0.983 255 Q HN 0.748 nan 8.270 nan 0.000 0.516 256 E N 0.472 120.679 120.200 0.012 0.000 2.072 256 E HA -0.110 4.241 4.350 0.001 0.000 0.191 256 E C -0.091 176.532 176.600 0.039 0.000 0.985 256 E CA 0.980 57.393 56.400 0.022 0.000 0.801 256 E CB 0.269 29.982 29.700 0.021 0.000 0.750 256 E HN 0.131 nan 8.360 nan 0.000 0.452 257 D N -1.286 119.146 120.400 0.053 0.000 2.381 257 D HA 0.134 4.775 4.640 0.001 0.000 0.245 257 D C -2.344 174.010 176.300 0.090 0.000 1.297 257 D CA -1.980 52.070 54.000 0.083 0.000 0.931 257 D CB 1.202 42.089 40.800 0.145 0.000 1.334 257 D HN -0.258 nan 8.370 nan 0.000 0.535 258 P HA 0.003 nan 4.420 nan 0.000 0.225 258 P C -0.028 177.319 177.300 0.079 0.000 1.148 258 P CA 0.811 63.945 63.100 0.056 0.000 0.779 258 P CB 0.339 32.060 31.700 0.036 0.000 0.780 259 D N -2.463 117.986 120.400 0.081 0.000 2.615 259 D HA 0.044 4.685 4.640 0.001 0.000 0.236 259 D C 1.065 177.424 176.300 0.099 0.000 1.233 259 D CA -0.419 53.628 54.000 0.079 0.000 0.829 259 D CB -0.513 40.303 40.800 0.026 0.000 1.024 259 D HN 0.183 nan 8.370 nan 0.000 0.490 260 Y N 1.910 122.212 120.300 0.002 0.000 2.114 260 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 260 Y C 2.325 178.203 175.900 -0.036 0.000 1.165 260 Y CA 2.298 60.391 58.100 -0.013 0.000 1.148 260 Y CB -0.101 38.344 38.460 -0.025 0.000 0.972 260 Y HN 0.119 nan 8.280 nan 0.000 0.504 261 G N 0.019 108.830 108.800 0.019 0.000 2.408 261 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 261 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 261 G C 1.670 176.563 174.900 -0.013 0.000 1.150 261 G CA 1.190 46.163 45.100 -0.213 0.000 0.776 261 G HN 0.505 nan 8.290 nan 0.000 0.542 262 I N -0.108 120.533 120.570 0.118 0.000 2.163 262 I HA -0.126 4.045 4.170 0.001 0.000 0.240 262 I C 2.841 179.031 176.117 0.122 0.000 1.081 262 I CA 1.154 62.559 61.300 0.176 0.000 1.353 262 I CB -0.262 37.817 38.000 0.132 0.000 1.054 262 I HN 0.101 nan 8.210 nan 0.000 0.407 263 R N 0.940 121.452 120.500 0.020 0.000 2.073 263 R HA -0.244 4.097 4.340 0.001 0.000 0.234 263 R C 2.190 178.485 176.300 -0.008 0.000 1.134 263 R CA 2.155 58.256 56.100 0.001 0.000 0.952 263 R CB -0.428 29.838 30.300 -0.057 0.000 0.850 263 R HN 0.419 nan 8.270 nan 0.000 0.433 264 D N 0.196 120.493 120.400 -0.172 0.000 2.104 264 D HA -0.207 4.433 4.640 0.001 0.000 0.194 264 D C 1.940 178.215 176.300 -0.042 0.000 0.994 264 D CA 1.280 55.158 54.000 -0.203 0.000 0.830 264 D CB 0.071 40.614 40.800 -0.429 0.000 0.959 264 D HN 0.229 nan 8.370 nan 0.000 0.452 265 L N 0.042 121.282 121.223 0.027 0.000 2.027 265 L HA -0.073 4.268 4.340 0.001 0.000 0.206 265 L C 2.311 179.281 176.870 0.166 0.000 1.074 265 L CA 1.400 56.305 54.840 0.107 0.000 0.745 265 L CB -1.052 41.122 42.059 0.191 0.000 0.898 265 L HN 0.037 nan 8.230 nan 0.000 0.433 266 F N 0.414 120.417 119.950 0.088 0.000 2.102 266 F HA -0.249 4.279 4.527 0.001 0.000 0.298 266 F C 2.326 178.180 175.800 0.091 0.000 1.105 266 F CA 1.897 59.964 58.000 0.111 0.000 1.239 266 F CB -0.352 38.714 39.000 0.110 0.000 0.991 266 F HN 0.231 nan 8.300 nan 0.000 0.474 267 N N 0.574 119.453 118.700 0.298 0.000 2.244 267 N HA -0.125 4.615 4.740 0.001 0.000 0.183 267 N C 1.955 177.500 175.510 0.060 0.000 1.016 267 N CA 1.273 54.433 53.050 0.184 0.000 0.866 267 N CB -0.740 37.830 38.487 0.138 0.000 0.980 267 N HN 0.414 nan 8.380 nan 0.000 0.430 268 A N 1.252 124.092 122.820 0.033 0.000 1.877 268 A HA -0.055 4.265 4.320 0.001 0.000 0.216 268 A C 2.328 179.904 177.584 -0.012 0.000 1.186 268 A CA 0.923 52.956 52.037 -0.006 0.000 0.620 268 A CB -0.659 18.335 19.000 -0.010 0.000 0.822 268 A HN 0.197 nan 8.150 nan 0.000 0.443 269 I N -0.254 120.335 120.570 0.032 0.000 2.226 269 I HA -0.258 3.913 4.170 0.001 0.000 0.245 269 I C 2.909 179.057 176.117 0.052 0.000 1.100 269 I CA 1.032 62.406 61.300 0.122 0.000 1.374 269 I CB -0.325 37.728 38.000 0.088 0.000 1.057 269 I HN 0.358 nan 8.210 nan 0.000 0.413 270 A N 0.440 123.206 122.820 -0.090 0.000 2.070 270 A HA -0.184 4.137 4.320 0.001 0.000 0.220 270 A C 2.156 179.734 177.584 -0.009 0.000 1.159 270 A CA 2.107 54.102 52.037 -0.069 0.000 0.656 270 A CB -0.922 18.045 19.000 -0.055 0.000 0.800 270 A HN 0.538 nan 8.150 nan 0.000 0.453 271 T N -5.080 109.454 114.554 -0.033 0.000 3.145 271 T HA 0.438 4.789 4.350 0.001 0.000 0.255 271 T C 1.252 175.857 174.700 -0.159 0.000 1.039 271 T CA 0.951 63.017 62.100 -0.057 0.000 0.928 271 T CB 0.167 69.015 68.868 -0.033 0.000 1.029 271 T HN 1.614 nan 8.240 nan 0.000 0.554 272 G N 1.983 110.612 108.800 -0.285 0.000 2.179 272 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 272 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 272 G C 0.189 174.556 174.900 -0.889 0.000 0.977 272 G CA 0.021 44.691 45.100 -0.718 0.000 0.641 272 G HN 0.586 nan 8.290 nan 0.000 0.533 273 K N 1.051 121.171 120.400 -0.467 0.000 2.502 273 K HA 0.295 4.615 4.320 0.001 0.000 0.244 273 K C -0.209 176.285 176.600 -0.177 0.000 1.249 273 K CA -0.414 55.701 56.287 -0.285 0.000 1.193 273 K CB -0.196 32.219 32.500 -0.142 0.000 1.674 273 K HN 0.532 nan 8.250 nan 0.000 0.302 274 Y N 2.948 123.241 120.300 -0.012 0.000 2.713 274 Y HA -0.001 4.550 4.550 0.001 0.000 0.341 274 Y C -1.437 174.440 175.900 -0.037 0.000 1.167 274 Y CA -2.146 55.953 58.100 -0.000 0.000 1.503 274 Y CB -0.286 38.189 38.460 0.025 0.000 1.199 274 Y HN 0.324 nan 8.280 nan 0.000 0.525 275 P HA 0.092 nan 4.420 nan 0.000 0.275 275 P C -0.730 176.508 177.300 -0.104 0.000 1.227 275 P CA -0.237 62.784 63.100 -0.132 0.000 0.781 275 P CB 1.619 33.230 31.700 -0.148 0.000 0.906 276 S N 1.653 117.136 115.700 -0.361 0.000 2.595 276 S HA 0.730 5.200 4.470 0.001 0.000 0.281 276 S C -1.433 173.014 174.600 -0.255 0.000 1.117 276 S CA -0.786 57.368 58.200 -0.076 0.000 0.873 276 S CB 1.703 64.907 63.200 0.007 0.000 1.108 276 S HN 0.540 nan 8.310 nan 0.000 0.477 277 W N 0.520 121.935 121.300 0.191 0.000 3.022 277 W HA 0.389 5.049 4.660 0.001 0.000 0.335 277 W C -0.991 175.674 176.519 0.243 0.000 1.133 277 W CA -0.696 56.806 57.345 0.262 0.000 1.219 277 W CB 2.491 32.191 29.460 0.400 0.000 1.409 277 W HN 0.591 nan 8.180 nan 0.000 0.507 278 T N 3.123 117.928 114.554 0.418 0.000 2.743 278 T HA 0.220 4.570 4.350 0.001 0.000 0.293 278 T C -0.645 174.226 174.700 0.286 0.000 0.945 278 T CA -0.121 62.127 62.100 0.247 0.000 1.030 278 T CB 0.366 69.293 68.868 0.099 0.000 0.912 278 T HN 0.131 nan 8.240 nan 0.000 0.483 279 F N 4.485 124.504 119.950 0.114 0.000 2.420 279 F HA 0.503 5.030 4.527 0.001 0.000 0.352 279 F C -0.680 175.146 175.800 0.044 0.000 1.108 279 F CA -0.498 57.644 58.000 0.236 0.000 1.162 279 F CB 0.295 39.534 39.000 0.399 0.000 1.118 279 F HN 0.530 nan 8.300 nan 0.000 0.510 280 Y N 5.297 125.578 120.300 -0.032 0.000 2.634 280 Y HA 0.677 5.228 4.550 0.001 0.000 0.340 280 Y C -0.284 175.581 175.900 -0.058 0.000 1.058 280 Y CA -1.337 56.763 58.100 -0.001 0.000 1.081 280 Y CB 1.712 40.153 38.460 -0.031 0.000 1.295 280 Y HN 0.455 nan 8.280 nan 0.000 0.487 281 I N -1.342 119.337 120.570 0.181 0.000 2.894 281 I HA 0.644 4.815 4.170 0.001 0.000 0.302 281 I C -1.614 174.538 176.117 0.058 0.000 1.188 281 I CA -1.129 60.211 61.300 0.067 0.000 1.014 281 I CB 2.561 40.532 38.000 -0.050 0.000 1.242 281 I HN 0.511 nan 8.210 nan 0.000 0.430 282 Q N 2.521 122.367 119.800 0.077 0.000 2.306 282 Q HA 0.748 5.088 4.340 0.001 0.000 0.265 282 Q C -1.408 174.715 176.000 0.205 0.000 1.022 282 Q CA -1.042 54.879 55.803 0.196 0.000 0.853 282 Q CB 3.319 32.287 28.738 0.383 0.000 1.327 282 Q HN 0.586 nan 8.270 nan 0.000 0.449 283 V N 2.832 122.852 119.914 0.177 0.000 2.604 283 V HA 0.529 4.649 4.120 0.001 0.000 0.305 283 V C -0.670 175.483 176.094 0.098 0.000 1.043 283 V CA -0.668 61.658 62.300 0.044 0.000 0.888 283 V CB 1.844 33.460 31.823 -0.345 0.000 0.995 283 V HN 0.774 nan 8.190 nan 0.000 0.429 284 M N 4.974 124.556 119.600 -0.030 0.000 2.151 284 M HA 0.464 4.945 4.480 0.001 0.000 0.290 284 M C 0.083 176.383 176.300 0.000 0.000 0.965 284 M CA -0.302 54.858 55.300 -0.235 0.000 0.930 284 M CB 1.907 33.824 32.600 -1.137 0.000 1.560 284 M HN 0.888 nan 8.290 nan 0.000 0.438 285 T N 1.023 115.627 114.554 0.083 0.000 2.766 285 T HA 0.233 4.583 4.350 0.001 0.000 0.295 285 T C 0.741 175.587 174.700 0.244 0.000 1.024 285 T CA -0.219 61.991 62.100 0.184 0.000 1.018 285 T CB 0.452 69.413 68.868 0.155 0.000 1.002 285 T HN 0.545 nan 8.240 nan 0.000 0.532 286 F N 1.082 121.056 119.950 0.040 0.000 2.216 286 F HA -0.004 4.523 4.527 0.001 0.000 0.300 286 F C 2.428 178.278 175.800 0.083 0.000 1.085 286 F CA 0.933 58.995 58.000 0.103 0.000 1.326 286 F CB -0.884 38.150 39.000 0.056 0.000 1.027 286 F HN 0.519 nan 8.300 nan 0.000 0.497 287 N N 0.024 118.857 118.700 0.223 0.000 2.171 287 N HA -0.138 4.603 4.740 0.001 0.000 0.184 287 N C 1.807 177.366 175.510 0.082 0.000 1.021 287 N CA 1.011 54.138 53.050 0.128 0.000 0.854 287 N CB -0.512 38.033 38.487 0.097 0.000 0.994 287 N HN 0.403 nan 8.380 nan 0.000 0.426 288 Q N 0.276 120.121 119.800 0.074 0.000 2.167 288 Q HA 0.059 4.400 4.340 0.001 0.000 0.202 288 Q C 1.928 177.916 176.000 -0.020 0.000 0.970 288 Q CA 1.192 57.026 55.803 0.053 0.000 0.855 288 Q CB -0.091 28.706 28.738 0.098 0.000 0.911 288 Q HN 0.363 nan 8.270 nan 0.000 0.438 289 A N 1.121 123.892 122.820 -0.081 0.000 2.019 289 A HA -0.189 4.132 4.320 0.001 0.000 0.219 289 A C 1.828 179.358 177.584 -0.089 0.000 1.164 289 A CA 1.132 53.048 52.037 -0.202 0.000 0.644 289 A CB -0.150 18.735 19.000 -0.193 0.000 0.805 289 A HN 0.186 nan 8.150 nan 0.000 0.449 290 E N -0.373 119.824 120.200 -0.004 0.000 2.152 290 E HA -0.102 4.249 4.350 0.001 0.000 0.192 290 E C 2.104 178.709 176.600 0.009 0.000 0.983 290 E CA 1.723 58.132 56.400 0.016 0.000 0.818 290 E CB -0.511 29.214 29.700 0.042 0.000 0.758 290 E HN 0.816 nan 8.360 nan 0.000 0.467 291 T N -2.071 112.496 114.554 0.022 0.000 3.065 291 T HA 0.070 4.421 4.350 0.001 0.000 0.252 291 T C 0.780 175.490 174.700 0.016 0.000 1.099 291 T CA -0.467 61.639 62.100 0.010 0.000 1.063 291 T CB -0.493 68.384 68.868 0.015 0.000 0.948 291 T HN -0.019 nan 8.240 nan 0.000 0.506 292 F N 3.610 123.480 119.950 -0.133 0.000 2.623 292 F HA 0.182 4.710 4.527 0.001 0.000 0.383 292 F C -1.317 174.366 175.800 -0.195 0.000 1.077 292 F CA -2.027 55.880 58.000 -0.155 0.000 1.268 292 F CB 0.916 39.768 39.000 -0.246 0.000 1.053 292 F HN 0.000 nan 8.300 nan 0.000 0.571 293 P HA -0.140 nan 4.420 nan 0.000 0.218 293 P C -0.620 176.034 177.300 -1.077 0.000 1.146 293 P CA 1.555 64.070 63.100 -0.975 0.000 0.813 293 P CB 0.049 30.977 31.700 -1.287 0.000 0.778 294 F N -2.734 116.872 119.950 -0.573 0.000 2.746 294 F HA 0.393 4.920 4.527 0.001 0.000 0.378 294 F C 0.739 176.554 175.800 0.025 0.000 1.165 294 F CA -1.474 56.393 58.000 -0.222 0.000 1.089 294 F CB -0.387 38.505 39.000 -0.181 0.000 1.439 294 F HN -0.456 nan 8.300 nan 0.000 0.516 295 N N 3.008 121.876 118.700 0.280 0.000 2.420 295 N HA 0.190 4.930 4.740 0.001 0.000 0.262 295 N C -1.803 173.783 175.510 0.125 0.000 1.144 295 N CA -2.291 50.833 53.050 0.123 0.000 0.952 295 N CB 0.851 39.396 38.487 0.097 0.000 1.081 295 N HN 0.152 nan 8.380 nan 0.000 0.480 296 P HA -0.072 nan 4.420 nan 0.000 0.225 296 P C 0.100 177.147 177.300 -0.423 0.000 1.148 296 P CA 1.003 63.803 63.100 -0.500 0.000 0.779 296 P CB -0.031 31.021 31.700 -1.080 0.000 0.780 297 F N -0.474 119.454 119.950 -0.035 0.000 2.641 297 F HA 0.247 4.774 4.527 0.001 0.000 0.302 297 F C 0.787 176.569 175.800 -0.029 0.000 1.098 297 F CA -1.301 56.645 58.000 -0.090 0.000 1.318 297 F CB -0.709 38.201 39.000 -0.149 0.000 1.035 297 F HN -0.152 nan 8.300 nan 0.000 0.551 298 D N 1.371 121.837 120.400 0.110 0.000 2.339 298 D HA 0.040 4.680 4.640 0.001 0.000 0.241 298 D C 1.142 177.461 176.300 0.031 0.000 1.183 298 D CA -0.049 54.001 54.000 0.083 0.000 0.859 298 D CB 1.055 41.904 40.800 0.083 0.000 1.067 298 D HN 0.115 nan 8.370 nan 0.000 0.484 299 L N 4.017 125.256 121.223 0.027 0.000 2.450 299 L HA -0.056 4.285 4.340 0.001 0.000 0.224 299 L C 1.950 178.762 176.870 -0.097 0.000 1.149 299 L CA 1.626 56.446 54.840 -0.034 0.000 0.816 299 L CB -0.624 41.444 42.059 0.016 0.000 0.932 299 L HN 0.622 nan 8.230 nan 0.000 0.449 300 T N -4.149 110.358 114.554 -0.078 0.000 3.144 300 T HA 0.145 4.496 4.350 0.001 0.000 0.249 300 T C 0.630 175.273 174.700 -0.095 0.000 1.089 300 T CA -0.312 61.707 62.100 -0.135 0.000 0.989 300 T CB -0.073 68.733 68.868 -0.103 0.000 0.992 300 T HN -0.028 nan 8.240 nan 0.000 0.540 301 K N 1.804 122.150 120.400 -0.090 0.000 2.328 301 K HA 0.668 4.988 4.320 0.001 0.000 0.246 301 K C -0.275 176.311 176.600 -0.024 0.000 0.955 301 K CA -0.776 55.485 56.287 -0.044 0.000 0.817 301 K CB 2.552 35.058 32.500 0.011 0.000 1.208 301 K HN 0.185 nan 8.250 nan 0.000 0.432 302 V N -2.137 117.822 119.914 0.074 0.000 3.096 302 V HA 0.629 4.750 4.120 0.001 0.000 0.319 302 V C -1.111 175.195 176.094 0.353 0.000 1.103 302 V CA -0.997 61.333 62.300 0.049 0.000 1.016 302 V CB 1.712 33.555 31.823 0.034 0.000 1.090 302 V HN 0.557 nan 8.190 nan 0.000 0.449 303 W N 1.184 122.514 121.300 0.050 0.000 2.314 303 W HA 0.602 5.263 4.660 0.001 0.000 0.310 303 W C -2.530 174.099 176.519 0.183 0.000 1.075 303 W CA -2.806 54.601 57.345 0.104 0.000 1.253 303 W CB 0.173 29.508 29.460 -0.208 0.000 1.238 303 W HN 0.430 nan 8.180 nan 0.000 0.440 304 P HA -0.061 nan 4.420 nan 0.000 0.262 304 P C 0.840 178.308 177.300 0.279 0.000 1.182 304 P CA 0.758 64.020 63.100 0.270 0.000 0.761 304 P CB 0.578 32.449 31.700 0.284 0.000 0.795 305 H N 1.475 120.679 119.070 0.223 0.000 2.387 305 H HA -0.202 4.354 4.556 0.001 0.000 0.299 305 H C 1.878 177.261 175.328 0.091 0.000 1.099 305 H CA 1.229 57.361 56.048 0.140 0.000 1.315 305 H CB 0.162 29.966 29.762 0.070 0.000 1.380 305 H HN 0.283 nan 8.280 nan 0.000 0.513 306 K N 0.846 121.362 120.400 0.193 0.000 2.097 306 K HA -0.120 4.201 4.320 0.001 0.000 0.206 306 K C 1.215 177.823 176.600 0.012 0.000 1.049 306 K CA 1.553 57.894 56.287 0.090 0.000 0.933 306 K CB 0.003 32.545 32.500 0.071 0.000 0.717 306 K HN 0.299 nan 8.250 nan 0.000 0.442 307 D N -1.308 119.088 120.400 -0.007 0.000 2.213 307 D HA -0.068 4.572 4.640 0.001 0.000 0.205 307 D C -0.149 175.773 176.300 -0.629 0.000 0.961 307 D CA 0.912 54.746 54.000 -0.277 0.000 0.853 307 D CB 0.220 40.893 40.800 -0.212 0.000 0.967 307 D HN 0.193 nan 8.370 nan 0.000 0.496 308 Y N 0.059 120.432 120.300 0.122 0.000 2.705 308 Y HA 0.330 4.880 4.550 0.001 0.000 0.355 308 Y C -2.421 173.570 175.900 0.152 0.000 1.039 308 Y CA -2.433 55.743 58.100 0.127 0.000 1.233 308 Y CB 1.506 40.080 38.460 0.191 0.000 1.103 308 Y HN -0.225 nan 8.280 nan 0.000 0.624 309 P HA 0.021 nan 4.420 nan 0.000 0.268 309 P C -0.111 177.218 177.300 0.049 0.000 1.205 309 P CA 0.047 63.196 63.100 0.081 0.000 0.771 309 P CB 0.876 32.600 31.700 0.040 0.000 0.858 310 L N 3.652 124.825 121.223 -0.083 0.000 2.453 310 L HA 0.192 4.532 4.340 0.001 0.000 0.272 310 L C 0.510 177.401 176.870 0.034 0.000 1.182 310 L CA 0.214 54.966 54.840 -0.147 0.000 0.858 310 L CB -0.137 41.596 42.059 -0.543 0.000 1.120 310 L HN 0.268 nan 8.230 nan 0.000 0.474 311 I N 5.552 126.202 120.570 0.133 0.000 2.354 311 I HA 0.279 4.449 4.170 0.001 0.000 0.286 311 I C -1.996 174.233 176.117 0.186 0.000 1.007 311 I CA -2.085 59.299 61.300 0.141 0.000 1.167 311 I CB 1.769 39.831 38.000 0.104 0.000 1.320 311 I HN 0.359 nan 8.210 nan 0.000 0.458 312 P HA 0.041 nan 4.420 nan 0.000 0.268 312 P C 0.147 177.344 177.300 -0.171 0.000 1.205 312 P CA 0.102 63.016 63.100 -0.311 0.000 0.771 312 P CB 2.153 33.443 31.700 -0.683 0.000 0.858 313 V N 1.484 121.424 119.914 0.043 0.000 3.103 313 V HA 0.425 4.545 4.120 0.001 0.000 0.229 313 V C 1.062 177.387 176.094 0.385 0.000 1.304 313 V CA 1.279 63.760 62.300 0.301 0.000 1.298 313 V CB 0.213 32.323 31.823 0.477 0.000 1.093 313 V HN 0.865 nan 8.190 nan 0.000 0.489 314 G N -0.171 108.862 108.800 0.388 0.000 2.500 314 G HA2 0.508 4.469 3.960 0.001 0.000 0.299 314 G HA3 0.508 4.469 3.960 0.001 0.000 0.299 314 G C -1.914 173.109 174.900 0.205 0.000 1.242 314 G CA -0.608 44.612 45.100 0.201 0.000 0.859 314 G HN 0.107 nan 8.290 nan 0.000 0.481 315 K N -0.353 120.069 120.400 0.037 0.000 2.422 315 K HA 0.666 4.986 4.320 0.001 0.000 0.251 315 K C -1.209 175.481 176.600 0.150 0.000 0.933 315 K CA -0.578 55.787 56.287 0.130 0.000 0.798 315 K CB 2.802 35.335 32.500 0.055 0.000 1.238 315 K HN 0.262 nan 8.250 nan 0.000 0.428 316 L N 2.745 124.115 121.223 0.245 0.000 2.305 316 L HA 0.547 4.888 4.340 0.001 0.000 0.284 316 L C -0.971 175.984 176.870 0.142 0.000 1.013 316 L CA -1.134 53.811 54.840 0.175 0.000 0.819 316 L CB 1.697 43.876 42.059 0.199 0.000 1.227 316 L HN 0.279 nan 8.230 nan 0.000 0.417 317 V N 5.025 124.846 119.914 -0.155 0.000 2.531 317 V HA 0.425 4.545 4.120 0.001 0.000 0.301 317 V C -0.185 175.844 176.094 -0.109 0.000 1.034 317 V CA -0.458 61.732 62.300 -0.184 0.000 0.865 317 V CB 2.311 33.771 31.823 -0.605 0.000 0.995 317 V HN 0.527 nan 8.190 nan 0.000 0.424 318 L N 5.363 126.649 121.223 0.105 0.000 2.276 318 L HA 0.511 4.851 4.340 0.001 0.000 0.286 318 L C 0.330 177.223 176.870 0.038 0.000 1.024 318 L CA -0.315 54.590 54.840 0.108 0.000 0.826 318 L CB 1.255 43.464 42.059 0.250 0.000 1.211 318 L HN 0.886 nan 8.230 nan 0.000 0.422 319 N N 2.413 121.039 118.700 -0.123 0.000 2.194 319 N HA 0.101 4.841 4.740 0.001 0.000 0.231 319 N C -0.053 175.302 175.510 -0.258 0.000 1.247 319 N CA -0.475 52.262 53.050 -0.520 0.000 0.884 319 N CB 0.643 38.567 38.487 -0.939 0.000 1.146 319 N HN 0.469 nan 8.380 nan 0.000 0.516 320 R N 0.341 120.836 120.500 -0.008 0.000 2.533 320 R HA 0.366 4.707 4.340 0.001 0.000 0.288 320 R C -1.363 175.041 176.300 0.173 0.000 1.039 320 R CA -0.529 55.612 56.100 0.068 0.000 0.909 320 R CB 0.876 31.230 30.300 0.090 0.000 1.195 320 R HN -0.028 nan 8.270 nan 0.000 0.438 321 N N 3.478 122.226 118.700 0.080 0.000 2.483 321 N HA 0.323 5.064 4.740 0.001 0.000 0.269 321 N C -2.430 173.250 175.510 0.284 0.000 1.209 321 N CA -1.524 51.588 53.050 0.102 0.000 0.969 321 N CB 0.997 39.314 38.487 -0.284 0.000 1.173 321 N HN 0.398 nan 8.380 nan 0.000 0.475 322 P HA 0.094 nan 4.420 nan 0.000 0.272 322 P C 0.608 178.102 177.300 0.323 0.000 1.223 322 P CA -0.313 63.037 63.100 0.416 0.000 0.784 322 P CB 0.909 32.870 31.700 0.435 0.000 0.923 323 V N 0.634 120.672 119.914 0.208 0.000 2.575 323 V HA 0.038 4.158 4.120 0.001 0.000 0.242 323 V C 0.893 177.113 176.094 0.209 0.000 1.045 323 V CA 1.245 63.664 62.300 0.199 0.000 1.065 323 V CB -0.492 31.402 31.823 0.118 0.000 0.717 323 V HN 0.642 nan 8.190 nan 0.000 0.467 324 N N -1.164 117.650 118.700 0.189 0.000 2.448 324 N HA 0.133 4.874 4.740 0.001 0.000 0.279 324 N C 0.220 175.884 175.510 0.256 0.000 1.025 324 N CA -0.382 52.792 53.050 0.206 0.000 0.898 324 N CB 1.968 40.553 38.487 0.163 0.000 1.303 324 N HN 0.229 nan 8.380 nan 0.000 0.495 325 Y N 4.509 124.917 120.300 0.179 0.000 2.097 325 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 325 Y C 1.784 177.790 175.900 0.176 0.000 1.152 325 Y CA 1.812 60.021 58.100 0.181 0.000 1.136 325 Y CB -0.168 38.386 38.460 0.158 0.000 0.975 325 Y HN 0.665 nan 8.280 nan 0.000 0.498 326 F N 0.354 120.468 119.950 0.273 0.000 2.095 326 F HA -0.249 4.279 4.527 0.001 0.000 0.298 326 F C 2.346 178.174 175.800 0.046 0.000 1.104 326 F CA 1.944 60.039 58.000 0.159 0.000 1.232 326 F CB -0.767 38.321 39.000 0.148 0.000 0.987 326 F HN 0.098 nan 8.300 nan 0.000 0.475 327 A N -0.319 122.614 122.820 0.188 0.000 1.930 327 A HA -0.163 4.157 4.320 0.001 0.000 0.217 327 A C 2.009 179.569 177.584 -0.040 0.000 1.175 327 A CA 1.915 53.992 52.037 0.067 0.000 0.627 327 A CB -0.665 18.416 19.000 0.135 0.000 0.815 327 A HN 0.589 nan 8.150 nan 0.000 0.443 328 E N -1.308 118.888 120.200 -0.006 0.000 2.364 328 E HA 0.114 4.464 4.350 0.001 0.000 0.196 328 E C 1.381 177.983 176.600 0.004 0.000 0.990 328 E CA 0.622 57.059 56.400 0.061 0.000 0.886 328 E CB 0.464 30.273 29.700 0.181 0.000 0.866 328 E HN 0.416 nan 8.360 nan 0.000 0.493 329 V N 0.046 119.810 119.914 -0.250 0.000 2.948 329 V HA -0.038 4.082 4.120 0.001 0.000 0.234 329 V C 1.958 177.790 176.094 -0.436 0.000 1.205 329 V CA 0.627 62.663 62.300 -0.440 0.000 1.234 329 V CB 0.084 31.363 31.823 -0.907 0.000 1.020 329 V HN -0.001 nan 8.190 nan 0.000 0.491 330 E N 1.040 120.931 120.200 -0.515 0.000 2.110 330 E HA -0.221 4.130 4.350 0.001 0.000 0.193 330 E C 2.087 178.457 176.600 -0.383 0.000 0.988 330 E CA 1.654 57.849 56.400 -0.343 0.000 0.804 330 E CB -0.142 29.377 29.700 -0.301 0.000 0.745 330 E HN 0.627 nan 8.360 nan 0.000 0.458 331 Q N -0.401 119.120 119.800 -0.465 0.000 2.425 331 Q HA 0.148 4.488 4.340 0.001 0.000 0.204 331 Q C 0.411 176.259 176.000 -0.253 0.000 0.933 331 Q CA -0.258 55.329 55.803 -0.360 0.000 0.939 331 Q CB 0.299 28.825 28.738 -0.354 0.000 1.044 331 Q HN 0.354 nan 8.270 nan 0.000 0.513 332 I N 1.120 121.534 120.570 -0.259 0.000 2.692 332 I HA 0.064 4.234 4.170 0.001 0.000 0.284 332 I C -0.671 175.183 176.117 -0.437 0.000 1.159 332 I CA -0.107 60.987 61.300 -0.344 0.000 1.423 332 I CB 0.584 38.350 38.000 -0.390 0.000 1.380 332 I HN -0.043 nan 8.210 nan 0.000 0.580 333 A N 7.660 130.119 122.820 -0.602 0.000 2.353 333 A HA 0.668 4.988 4.320 0.001 0.000 0.299 333 A C -1.339 175.870 177.584 -0.625 0.000 1.089 333 A CA -0.414 51.190 52.037 -0.721 0.000 0.736 333 A CB 0.574 18.941 19.000 -1.055 0.000 1.195 333 A HN 0.580 nan 8.150 nan 0.000 0.447 334 F N 1.661 121.556 119.950 -0.091 0.000 2.444 334 F HA 0.448 4.976 4.527 0.001 0.000 0.342 334 F C -0.240 175.614 175.800 0.089 0.000 1.121 334 F CA -0.412 57.558 58.000 -0.049 0.000 0.997 334 F CB 2.115 41.041 39.000 -0.125 0.000 1.130 334 F HN 0.427 nan 8.300 nan 0.000 0.454 335 D N 5.153 125.654 120.400 0.168 0.000 2.440 335 D HA 0.230 4.871 4.640 0.001 0.000 0.239 335 D C -2.029 174.237 176.300 -0.057 0.000 1.084 335 D CA -1.554 52.500 54.000 0.091 0.000 0.843 335 D CB 2.066 42.984 40.800 0.198 0.000 1.097 335 D HN 0.171 nan 8.370 nan 0.000 0.531 336 P HA -0.162 nan 4.420 nan 0.000 0.218 336 P C 1.375 178.700 177.300 0.041 0.000 1.146 336 P CA 1.093 64.121 63.100 -0.121 0.000 0.813 336 P CB 0.273 31.833 31.700 -0.234 0.000 0.778 337 S N -2.579 113.142 115.700 0.035 0.000 2.515 337 S HA -0.022 4.449 4.470 0.001 0.000 0.231 337 S C 1.002 175.655 174.600 0.089 0.000 0.987 337 S CA 0.314 58.560 58.200 0.078 0.000 0.936 337 S CB -1.003 62.245 63.200 0.080 0.000 0.766 337 S HN 0.048 nan 8.310 nan 0.000 0.528 338 N N 2.368 121.121 118.700 0.089 0.000 2.605 338 N HA 0.366 5.107 4.740 0.001 0.000 0.258 338 N C -1.018 174.580 175.510 0.146 0.000 1.156 338 N CA 0.506 53.609 53.050 0.089 0.000 1.008 338 N CB 0.067 38.593 38.487 0.065 0.000 1.354 338 N HN 0.536 nan 8.380 nan 0.000 0.509 339 M N 2.720 122.375 119.600 0.091 0.000 2.197 339 M HA 0.390 4.870 4.480 0.001 0.000 0.301 339 M C -2.268 173.987 176.300 -0.074 0.000 0.987 339 M CA -1.657 53.654 55.300 0.019 0.000 0.921 339 M CB 2.884 35.506 32.600 0.038 0.000 1.569 339 M HN 0.119 nan 8.290 nan 0.000 0.431 340 P HA 0.430 nan 4.420 nan 0.000 0.276 340 P C -2.847 174.350 177.300 -0.172 0.000 1.261 340 P CA -1.544 61.454 63.100 -0.170 0.000 0.800 340 P CB -0.461 31.101 31.700 -0.230 0.000 1.066 341 P HA 0.110 nan 4.420 nan 0.000 0.264 341 P C 0.914 178.145 177.300 -0.115 0.000 1.193 341 P CA 1.439 64.487 63.100 -0.085 0.000 0.763 341 P CB -0.207 31.457 31.700 -0.060 0.000 0.810 342 G N 2.414 111.169 108.800 -0.075 0.000 2.238 342 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 342 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 342 G C -0.056 174.811 174.900 -0.054 0.000 0.996 342 G CA -0.392 44.674 45.100 -0.057 0.000 0.632 342 G HN 0.482 nan 8.290 nan 0.000 0.503 343 I N 1.213 121.713 120.570 -0.117 0.000 2.499 343 I HA 0.596 4.766 4.170 0.001 0.000 0.288 343 I C -0.380 175.742 176.117 0.008 0.000 1.048 343 I CA -0.678 60.568 61.300 -0.091 0.000 1.062 343 I CB 2.009 39.767 38.000 -0.402 0.000 1.238 343 I HN 0.118 nan 8.210 nan 0.000 0.426 344 E N 3.353 123.634 120.200 0.135 0.000 2.445 344 E HA 0.745 5.096 4.350 0.001 0.000 0.273 344 E C -0.900 175.871 176.600 0.285 0.000 0.961 344 E CA -1.105 55.400 56.400 0.175 0.000 0.807 344 E CB 2.256 32.042 29.700 0.143 0.000 1.362 344 E HN 0.620 nan 8.360 nan 0.000 0.453 345 A N 0.869 123.814 122.820 0.208 0.000 2.332 345 A HA 0.484 4.804 4.320 0.001 0.000 0.258 345 A C 0.130 177.768 177.584 0.091 0.000 1.087 345 A CA -0.144 51.971 52.037 0.130 0.000 0.802 345 A CB 0.460 19.481 19.000 0.036 0.000 1.042 345 A HN 0.519 nan 8.150 nan 0.000 0.489 346 S N 0.216 115.881 115.700 -0.058 0.000 2.747 346 S HA 0.636 5.106 4.470 0.001 0.000 0.300 346 S C -2.462 171.928 174.600 -0.349 0.000 1.121 346 S CA -1.254 56.863 58.200 -0.137 0.000 0.995 346 S CB 1.217 64.300 63.200 -0.194 0.000 1.113 346 S HN 0.325 nan 8.310 nan 0.000 0.547 347 P HA 0.115 nan 4.420 nan 0.000 0.242 347 P C -0.382 176.692 177.300 -0.377 0.000 1.197 347 P CA 0.262 63.039 63.100 -0.539 0.000 0.765 347 P CB -0.283 31.016 31.700 -0.668 0.000 0.936 348 D N 0.835 121.042 120.400 -0.323 0.000 2.479 348 D HA -0.096 4.544 4.640 0.001 0.000 0.257 348 D C 1.062 177.285 176.300 -0.128 0.000 1.230 348 D CA 0.532 54.465 54.000 -0.111 0.000 0.912 348 D CB 0.629 41.366 40.800 -0.106 0.000 1.130 348 D HN 0.088 nan 8.370 nan 0.000 0.515 349 K N 3.621 123.992 120.400 -0.048 0.000 2.074 349 K HA -0.190 4.131 4.320 0.001 0.000 0.209 349 K C 2.008 178.584 176.600 -0.039 0.000 1.048 349 K CA 1.051 57.317 56.287 -0.035 0.000 0.926 349 K CB -0.039 32.473 32.500 0.021 0.000 0.713 349 K HN 0.528 nan 8.250 nan 0.000 0.444 350 M N 0.470 120.065 119.600 -0.009 0.000 2.086 350 M HA -0.135 4.346 4.480 0.001 0.000 0.261 350 M C 2.386 178.597 176.300 -0.149 0.000 1.067 350 M CA 1.195 56.499 55.300 0.008 0.000 1.116 350 M CB -0.887 31.803 32.600 0.151 0.000 1.348 350 M HN 0.167 nan 8.290 nan 0.000 0.407 351 L N 1.060 122.016 121.223 -0.445 0.000 2.046 351 L HA -0.193 4.147 4.340 0.001 0.000 0.208 351 L C 2.471 179.152 176.870 -0.316 0.000 1.077 351 L CA 1.852 56.242 54.840 -0.750 0.000 0.747 351 L CB -0.881 40.554 42.059 -1.039 0.000 0.896 351 L HN 0.297 nan 8.230 nan 0.000 0.432 352 Q N -0.109 119.562 119.800 -0.216 0.000 2.112 352 Q HA -0.176 4.164 4.340 0.001 0.000 0.206 352 Q C 2.132 178.110 176.000 -0.036 0.000 0.987 352 Q CA 1.809 57.546 55.803 -0.110 0.000 0.858 352 Q CB -0.936 27.742 28.738 -0.101 0.000 0.905 352 Q HN 0.696 nan 8.270 nan 0.000 0.420 353 G N 0.772 109.554 108.800 -0.030 0.000 2.408 353 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 353 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 353 G C 1.514 176.461 174.900 0.078 0.000 1.150 353 G CA 0.378 45.500 45.100 0.037 0.000 0.776 353 G HN 0.279 nan 8.290 nan 0.000 0.542 354 R N -0.122 120.389 120.500 0.018 0.000 2.148 354 R HA 0.117 4.457 4.340 0.001 0.000 0.227 354 R C 2.474 178.856 176.300 0.136 0.000 1.103 354 R CA 0.457 56.631 56.100 0.122 0.000 0.983 354 R CB -0.390 29.946 30.300 0.061 0.000 0.874 354 R HN 0.336 nan 8.270 nan 0.000 0.451 355 L N -0.308 120.955 121.223 0.066 0.000 2.127 355 L HA -0.202 4.139 4.340 0.001 0.000 0.211 355 L C 2.226 179.183 176.870 0.144 0.000 1.089 355 L CA 1.267 56.157 54.840 0.083 0.000 0.757 355 L CB -0.378 41.719 42.059 0.063 0.000 0.899 355 L HN 0.173 nan 8.230 nan 0.000 0.434 356 F N 0.471 120.445 119.950 0.040 0.000 2.188 356 F HA 0.084 4.611 4.527 0.001 0.000 0.289 356 F C 2.464 178.286 175.800 0.037 0.000 1.082 356 F CA 0.782 58.804 58.000 0.036 0.000 1.282 356 F CB -0.402 38.603 39.000 0.009 0.000 1.060 356 F HN -0.077 nan 8.300 nan 0.000 0.493 357 A N 0.115 122.791 122.820 -0.240 0.000 1.917 357 A HA -0.248 4.073 4.320 0.001 0.000 0.219 357 A C 2.108 179.416 177.584 -0.461 0.000 1.182 357 A CA 2.165 53.953 52.037 -0.416 0.000 0.633 357 A CB -1.700 17.166 19.000 -0.224 0.000 0.819 357 A HN 0.621 nan 8.150 nan 0.000 0.448 358 Y N -0.272 119.819 120.300 -0.349 0.000 2.133 358 Y HA -0.083 4.467 4.550 0.001 0.000 0.287 358 Y C -0.061 175.558 175.900 -0.468 0.000 1.134 358 Y CA 1.672 59.519 58.100 -0.423 0.000 1.133 358 Y CB -1.411 36.943 38.460 -0.176 0.000 0.987 358 Y HN 0.282 nan 8.280 nan 0.000 0.502 359 P HA -0.148 nan 4.420 nan 0.000 0.217 359 P C 0.812 178.031 177.300 -0.135 0.000 1.150 359 P CA 2.063 65.205 63.100 0.071 0.000 0.832 359 P CB 0.011 31.792 31.700 0.134 0.000 0.787 360 D N -1.576 118.614 120.400 -0.349 0.000 2.084 360 D HA -0.159 4.482 4.640 0.001 0.000 0.194 360 D C 2.023 178.148 176.300 -0.292 0.000 0.990 360 D CA 1.585 55.343 54.000 -0.403 0.000 0.826 360 D CB -0.791 39.470 40.800 -0.899 0.000 0.971 360 D HN -0.042 nan 8.370 nan 0.000 0.453 361 T N -1.921 112.395 114.554 -0.396 0.000 2.915 361 T HA -0.108 4.242 4.350 0.001 0.000 0.269 361 T C 1.488 176.033 174.700 -0.258 0.000 1.071 361 T CA 1.327 63.244 62.100 -0.304 0.000 1.132 361 T CB -0.374 68.258 68.868 -0.394 0.000 0.878 361 T HN 0.337 nan 8.240 nan 0.000 0.479 362 H N -0.043 118.826 119.070 -0.335 0.000 2.423 362 H HA 0.128 4.684 4.556 0.001 0.000 0.297 362 H C 2.610 177.642 175.328 -0.493 0.000 1.075 362 H CA 0.910 56.590 56.048 -0.613 0.000 1.342 362 H CB 0.158 29.135 29.762 -1.308 0.000 1.395 362 H HN 0.223 nan 8.280 nan 0.000 0.530 363 R N -0.534 119.879 120.500 -0.146 0.000 2.148 363 R HA -0.138 4.202 4.340 0.001 0.000 0.227 363 R C 1.943 178.269 176.300 0.043 0.000 1.103 363 R CA 1.433 57.559 56.100 0.042 0.000 0.983 363 R CB -0.086 30.268 30.300 0.090 0.000 0.874 363 R HN 0.476 nan 8.270 nan 0.000 0.451 364 H N 0.383 119.412 119.070 -0.069 0.000 2.306 364 H HA 0.062 4.619 4.556 0.001 0.000 0.307 364 H C 2.159 177.464 175.328 -0.039 0.000 1.061 364 H CA 1.385 57.405 56.048 -0.047 0.000 1.359 364 H CB 0.082 29.807 29.762 -0.061 0.000 1.407 364 H HN -0.079 nan 8.280 nan 0.000 0.517 365 R N -0.216 120.149 120.500 -0.226 0.000 2.081 365 R HA -0.066 4.275 4.340 0.001 0.000 0.235 365 R C 1.708 177.911 176.300 -0.161 0.000 1.131 365 R CA 2.026 57.985 56.100 -0.235 0.000 0.960 365 R CB -0.059 30.207 30.300 -0.055 0.000 0.856 365 R HN 0.441 nan 8.270 nan 0.000 0.436 366 L N -1.871 119.288 121.223 -0.107 0.000 2.347 366 L HA 0.386 4.727 4.340 0.001 0.000 0.196 366 L C 0.856 177.723 176.870 -0.004 0.000 1.072 366 L CA 0.308 55.119 54.840 -0.049 0.000 0.817 366 L CB 0.480 42.520 42.059 -0.031 0.000 1.029 366 L HN 0.444 nan 8.230 nan 0.000 0.478 367 G N -1.605 107.211 108.800 0.027 0.000 2.345 367 G HA2 0.035 3.995 3.960 0.001 0.000 0.310 367 G HA3 0.035 3.995 3.960 0.001 0.000 0.310 367 G C -2.713 172.261 174.900 0.123 0.000 1.476 367 G CA -0.769 44.361 45.100 0.050 0.000 0.978 367 G HN -0.271 nan 8.290 nan 0.000 0.656 368 P HA -0.078 nan 4.420 nan 0.000 0.216 368 P C 1.010 178.315 177.300 0.007 0.000 1.150 368 P CA 1.154 64.297 63.100 0.072 0.000 0.843 368 P CB 0.175 31.889 31.700 0.023 0.000 0.787 369 N N -1.067 117.575 118.700 -0.097 0.000 2.451 369 N HA 0.035 4.776 4.740 0.001 0.000 0.264 369 N C 0.896 176.249 175.510 -0.262 0.000 1.167 369 N CA -0.162 52.667 53.050 -0.368 0.000 0.898 369 N CB -0.439 37.678 38.487 -0.617 0.000 1.176 369 N HN 0.366 nan 8.380 nan 0.000 0.507 370 Y N -0.907 119.315 120.300 -0.130 0.000 2.315 370 Y HA -0.017 4.533 4.550 0.001 0.000 0.288 370 Y C 1.578 177.436 175.900 -0.070 0.000 1.154 370 Y CA 0.794 58.841 58.100 -0.088 0.000 1.229 370 Y CB -0.454 37.959 38.460 -0.079 0.000 0.980 370 Y HN 0.015 nan 8.280 nan 0.000 0.540 371 L N -0.090 120.720 121.223 -0.688 0.000 2.456 371 L HA -0.127 4.213 4.340 0.001 0.000 0.224 371 L C 1.861 178.704 176.870 -0.045 0.000 1.148 371 L CA 0.741 55.331 54.840 -0.417 0.000 0.825 371 L CB -0.611 41.173 42.059 -0.458 0.000 0.937 371 L HN 0.323 nan 8.230 nan 0.000 0.450 372 H N -0.237 118.749 119.070 -0.139 0.000 2.470 372 H HA 0.138 4.694 4.556 0.001 0.000 0.289 372 H C 0.867 176.170 175.328 -0.042 0.000 1.033 372 H CA -0.006 56.000 56.048 -0.070 0.000 1.331 372 H CB -0.150 29.584 29.762 -0.047 0.000 1.414 372 H HN 0.138 nan 8.280 nan 0.000 0.545 373 I N 2.587 123.214 120.570 0.094 0.000 2.662 373 I HA -0.076 4.095 4.170 0.001 0.000 0.285 373 I C -1.135 174.995 176.117 0.023 0.000 1.161 373 I CA -1.098 60.231 61.300 0.049 0.000 1.415 373 I CB 0.867 38.884 38.000 0.029 0.000 1.385 373 I HN 0.031 nan 8.210 nan 0.000 0.552 374 P HA -0.283 nan 4.420 nan 0.000 0.222 374 P C 1.711 179.002 177.300 -0.014 0.000 1.159 374 P CA 1.270 64.348 63.100 -0.038 0.000 0.920 374 P CB 0.151 31.806 31.700 -0.075 0.000 0.793 375 V N -0.761 119.152 119.914 -0.003 0.000 2.720 375 V HA -0.177 3.943 4.120 0.001 0.000 0.256 375 V C 1.469 177.651 176.094 0.148 0.000 1.082 375 V CA 1.995 64.338 62.300 0.072 0.000 1.101 375 V CB -0.961 30.896 31.823 0.058 0.000 0.693 375 V HN 0.132 nan 8.190 nan 0.000 0.479 376 N N -1.092 117.644 118.700 0.060 0.000 2.325 376 N HA 0.057 4.798 4.740 0.001 0.000 0.182 376 N C 0.647 176.205 175.510 0.080 0.000 1.088 376 N CA 0.551 53.612 53.050 0.019 0.000 0.879 376 N CB -0.328 38.134 38.487 -0.041 0.000 0.983 376 N HN 0.512 nan 8.380 nan 0.000 0.471 377 C N 4.163 123.543 119.300 0.133 0.000 2.653 377 C HA 0.169 4.630 4.460 0.001 0.000 0.421 377 C C -1.818 173.319 174.990 0.246 0.000 1.334 377 C CA -1.165 57.935 59.018 0.136 0.000 1.885 377 C CB 0.176 27.975 27.740 0.099 0.000 2.645 377 C HN 0.242 nan 8.230 nan 0.000 0.601 378 P HA 0.121 nan 4.420 nan 0.000 0.219 378 P C -0.058 177.272 177.300 0.051 0.000 1.832 378 P CA 0.007 63.168 63.100 0.102 0.000 1.014 378 P CB -0.654 31.061 31.700 0.024 0.000 1.939 379 Y N 0.669 120.991 120.300 0.036 0.000 2.569 379 Y HA -0.006 4.544 4.550 0.001 0.000 0.293 379 Y C 1.510 177.387 175.900 -0.037 0.000 1.144 379 Y CA 0.457 58.528 58.100 -0.048 0.000 1.321 379 Y CB -0.610 37.770 38.460 -0.134 0.000 0.982 379 Y HN -0.072 nan 8.280 nan 0.000 0.558 380 R N 1.058 121.358 120.500 -0.332 0.000 2.334 380 R HA 0.488 4.828 4.340 0.001 0.000 0.216 380 R C -0.099 176.146 176.300 -0.091 0.000 0.905 380 R CA 0.562 56.534 56.100 -0.213 0.000 1.064 380 R CB 0.259 30.391 30.300 -0.280 0.000 1.046 380 R HN 0.395 nan 8.270 nan 0.000 0.508 381 A N 0.918 123.700 122.820 -0.063 0.000 2.454 381 A HA 0.534 4.855 4.320 0.001 0.000 0.302 381 A C -0.733 176.834 177.584 -0.029 0.000 1.079 381 A CA -0.751 51.261 52.037 -0.042 0.000 0.731 381 A CB 1.778 20.753 19.000 -0.042 0.000 1.299 381 A HN 0.091 nan 8.150 nan 0.000 0.413 382 R N 1.837 122.317 120.500 -0.034 0.000 2.202 382 R HA 0.462 4.803 4.340 0.001 0.000 0.334 382 R C -1.229 175.043 176.300 -0.048 0.000 1.036 382 R CA -0.210 55.867 56.100 -0.038 0.000 0.878 382 R CB 0.530 30.806 30.300 -0.040 0.000 1.067 382 R HN 0.496 nan 8.270 nan 0.000 0.457 383 V N 4.111 123.996 119.914 -0.049 0.000 2.427 383 V HA 0.380 4.500 4.120 0.001 0.000 0.268 383 V C 0.108 176.153 176.094 -0.082 0.000 1.046 383 V CA -0.164 62.101 62.300 -0.057 0.000 0.970 383 V CB 0.990 32.787 31.823 -0.044 0.000 1.001 383 V HN 0.859 nan 8.190 nan 0.000 0.476 384 A N 5.390 128.146 122.820 -0.106 0.000 2.414 384 A HA 0.858 5.178 4.320 0.001 0.000 0.286 384 A C -0.426 177.023 177.584 -0.226 0.000 1.073 384 A CA -0.639 51.301 52.037 -0.161 0.000 0.727 384 A CB 1.206 20.120 19.000 -0.145 0.000 1.215 384 A HN 0.965 nan 8.150 nan 0.000 0.430 385 N N -0.128 118.380 118.700 -0.320 0.000 3.575 385 N HA 0.336 5.077 4.740 0.001 0.000 0.343 385 N C -0.825 174.289 175.510 -0.659 0.000 1.574 385 N CA -0.585 52.222 53.050 -0.405 0.000 0.832 385 N CB 0.249 38.652 38.487 -0.140 0.000 2.151 385 N HN 0.213 nan 8.380 nan 0.000 0.552 386 Y N -0.540 119.731 120.300 -0.050 0.000 2.681 386 Y HA 0.412 4.963 4.550 0.001 0.000 0.267 386 Y C -0.103 175.809 175.900 0.020 0.000 1.166 386 Y CA -0.450 57.646 58.100 -0.006 0.000 1.209 386 Y CB 0.357 38.827 38.460 0.016 0.000 1.161 386 Y HN 0.202 nan 8.280 nan 0.000 0.534 387 Q N 1.379 121.214 119.800 0.058 0.000 2.243 387 Q HA 0.528 4.868 4.340 0.001 0.000 0.252 387 Q C -0.194 175.831 176.000 0.042 0.000 0.909 387 Q CA -0.502 55.336 55.803 0.057 0.000 0.922 387 Q CB 1.379 30.136 28.738 0.032 0.000 1.215 387 Q HN 0.120 nan 8.270 nan 0.000 0.427 388 R N 1.707 122.239 120.500 0.054 0.000 2.764 388 R HA 0.338 4.678 4.340 0.001 0.000 0.270 388 R C -0.665 175.663 176.300 0.047 0.000 1.014 388 R CA -0.599 55.531 56.100 0.050 0.000 0.904 388 R CB 1.233 31.567 30.300 0.058 0.000 1.236 388 R HN 0.716 nan 8.270 nan 0.000 0.466 389 D N -0.014 120.415 120.400 0.049 0.000 3.396 389 D HA -0.201 4.440 4.640 0.001 0.000 0.196 389 D C 0.398 176.715 176.300 0.028 0.000 1.347 389 D CA 2.048 56.073 54.000 0.042 0.000 1.106 389 D CB -1.125 39.697 40.800 0.038 0.000 0.619 389 D HN 0.921 nan 8.370 nan 0.000 0.728 390 G N -0.838 107.975 108.800 0.021 0.000 2.712 390 G HA2 0.140 4.100 3.960 0.001 0.000 0.686 390 G HA3 0.140 4.100 3.960 0.001 0.000 0.686 390 G C -2.727 172.178 174.900 0.008 0.000 1.321 390 G CA -0.302 44.802 45.100 0.007 0.000 0.813 390 G HN 0.569 nan 8.290 nan 0.000 0.599 391 P HA 0.262 nan 4.420 nan 0.000 0.267 391 P C 0.812 178.120 177.300 0.013 0.000 1.200 391 P CA 0.304 63.412 63.100 0.013 0.000 0.772 391 P CB 0.441 32.149 31.700 0.014 0.000 0.855 392 M N -1.313 118.305 119.600 0.030 0.000 2.249 392 M HA -0.162 4.318 4.480 0.001 0.000 0.198 392 M C 0.045 176.398 176.300 0.088 0.000 0.394 392 M CA 0.179 55.510 55.300 0.050 0.000 0.427 392 M CB -2.755 29.873 32.600 0.046 0.000 1.307 392 M HN 0.481 nan 8.290 nan 0.000 0.924 393 C N 2.048 121.405 119.300 0.096 0.000 2.610 393 C HA 0.181 4.641 4.460 0.001 0.000 0.382 393 C C 1.844 176.944 174.990 0.184 0.000 1.287 393 C CA -0.350 58.778 59.018 0.183 0.000 1.640 393 C CB -0.313 27.500 27.740 0.123 0.000 2.335 393 C HN 0.600 nan 8.230 nan 0.000 0.577 394 M N 3.852 123.635 119.600 0.304 0.000 2.494 394 M HA 0.166 4.646 4.480 0.001 0.000 0.232 394 M C 0.844 177.083 176.300 -0.102 0.000 1.137 394 M CA 0.840 56.185 55.300 0.075 0.000 1.012 394 M CB -0.685 31.982 32.600 0.111 0.000 1.567 394 M HN 0.794 nan 8.290 nan 0.000 0.486 395 Q N -1.357 118.336 119.800 -0.177 0.000 3.353 395 Q HA 0.160 4.500 4.340 0.001 0.000 0.302 395 Q C -0.099 175.848 176.000 -0.089 0.000 0.991 395 Q CA -0.547 55.149 55.803 -0.178 0.000 0.827 395 Q CB 0.563 29.121 28.738 -0.300 0.000 1.694 395 Q HN -0.092 nan 8.270 nan 0.000 0.458 396 D N -0.093 120.260 120.400 -0.078 0.000 2.325 396 D HA 0.021 4.661 4.640 0.001 0.000 0.234 396 D C -0.466 175.816 176.300 -0.031 0.000 1.122 396 D CA 0.104 54.078 54.000 -0.044 0.000 0.850 396 D CB -0.297 40.480 40.800 -0.039 0.000 0.921 396 D HN 0.492 nan 8.370 nan 0.000 0.513 397 N N 1.230 119.911 118.700 -0.032 0.000 2.735 397 N HA -0.291 4.449 4.740 0.001 0.000 0.248 397 N C -0.550 174.950 175.510 -0.017 0.000 1.083 397 N CA 1.164 54.214 53.050 0.000 0.000 0.703 397 N CB -1.272 37.230 38.487 0.024 0.000 1.005 397 N HN 0.457 nan 8.380 nan 0.000 0.550 398 Q N -3.411 116.364 119.800 -0.042 0.000 2.489 398 Q HA -0.230 4.111 4.340 0.001 0.000 0.259 398 Q C 1.129 177.103 176.000 -0.042 0.000 0.934 398 Q CA 1.258 57.029 55.803 -0.055 0.000 1.131 398 Q CB -1.759 26.933 28.738 -0.076 0.000 1.472 398 Q HN 0.986 nan 8.270 nan 0.000 0.560 399 G N -0.597 108.185 108.800 -0.030 0.000 2.634 399 G HA2 -0.369 3.592 3.960 0.001 0.000 0.309 399 G HA3 -0.369 3.592 3.960 0.001 0.000 0.309 399 G C 0.521 175.414 174.900 -0.013 0.000 1.265 399 G CA 0.385 45.472 45.100 -0.021 0.000 0.998 399 G HN 0.901 nan 8.290 nan 0.000 0.551 400 G N 0.543 109.336 108.800 -0.012 0.000 3.371 400 G HA2 0.640 4.601 3.960 0.001 0.000 0.248 400 G HA3 0.640 4.601 3.960 0.001 0.000 0.248 400 G C 0.688 175.584 174.900 -0.006 0.000 1.161 400 G CA 1.189 46.285 45.100 -0.007 0.000 0.796 400 G HN 1.770 nan 8.290 nan 0.000 0.539 401 A N 1.132 123.944 122.820 -0.015 0.000 2.511 401 A HA 0.499 4.820 4.320 0.001 0.000 0.242 401 A C -1.932 175.656 177.584 0.006 0.000 1.069 401 A CA -0.747 51.280 52.037 -0.018 0.000 0.763 401 A CB 0.047 19.010 19.000 -0.060 0.000 1.001 401 A HN 0.186 nan 8.150 nan 0.000 0.498 402 P HA -0.014 nan 4.420 nan 0.000 0.261 402 P C 0.119 177.495 177.300 0.127 0.000 1.173 402 P CA 0.449 63.580 63.100 0.052 0.000 0.760 402 P CB 0.380 32.084 31.700 0.007 0.000 0.783 403 N N 2.212 121.050 118.700 0.230 0.000 2.276 403 N HA 0.005 4.746 4.740 0.001 0.000 0.212 403 N C -0.563 175.242 175.510 0.493 0.000 1.127 403 N CA -0.294 52.962 53.050 0.344 0.000 0.834 403 N CB -0.546 38.080 38.487 0.231 0.000 1.014 403 N HN 0.453 nan 8.380 nan 0.000 0.491 404 Y N -3.047 117.432 120.300 0.298 0.000 2.545 404 Y HA 0.699 5.249 4.550 0.001 0.000 0.348 404 Y C -1.636 174.103 175.900 -0.269 0.000 1.002 404 Y CA -1.916 56.197 58.100 0.023 0.000 1.039 404 Y CB 0.977 39.458 38.460 0.034 0.000 1.271 404 Y HN -0.096 nan 8.280 nan 0.000 0.467 405 Y N 4.445 124.373 120.300 -0.621 0.000 2.406 405 Y HA 0.669 5.219 4.550 0.001 0.000 0.340 405 Y C -2.527 173.243 175.900 -0.218 0.000 0.975 405 Y CA -2.863 54.826 58.100 -0.685 0.000 1.056 405 Y CB 1.739 39.532 38.460 -1.110 0.000 1.210 405 Y HN 0.762 nan 8.280 nan 0.000 0.448 406 P HA 0.379 nan 4.420 nan 0.000 0.276 406 P C -1.776 175.405 177.300 -0.199 0.000 1.252 406 P CA -0.433 62.272 63.100 -0.659 0.000 0.802 406 P CB 1.678 33.041 31.700 -0.561 0.000 1.035 407 N N -2.415 116.194 118.700 -0.151 0.000 2.610 407 N HA 0.310 5.051 4.740 0.001 0.000 0.264 407 N C -0.752 174.762 175.510 0.007 0.000 1.348 407 N CA -0.906 52.126 53.050 -0.030 0.000 0.819 407 N CB 0.910 39.188 38.487 -0.348 0.000 1.521 407 N HN 0.062 nan 8.380 nan 0.000 0.497 408 S N -0.143 115.550 115.700 -0.013 0.000 2.561 408 S HA 0.306 4.776 4.470 0.001 0.000 0.245 408 S C -0.712 173.536 174.600 -0.586 0.000 1.001 408 S CA -0.431 57.590 58.200 -0.299 0.000 1.002 408 S CB -0.817 62.136 63.200 -0.412 0.000 0.805 408 S HN 0.528 nan 8.310 nan 0.000 0.458 409 F N 0.827 120.793 119.950 0.026 0.000 2.764 409 F HA 0.380 4.907 4.527 0.001 0.000 0.310 409 F C 1.505 177.320 175.800 0.025 0.000 1.124 409 F CA -0.415 57.603 58.000 0.031 0.000 1.252 409 F CB 0.497 39.524 39.000 0.044 0.000 1.010 409 F HN 0.288 nan 8.300 nan 0.000 0.518 410 G N 0.712 109.581 108.800 0.115 0.000 2.148 410 G HA2 -0.180 3.781 3.960 0.001 0.000 0.254 410 G HA3 -0.180 3.781 3.960 0.001 0.000 0.254 410 G C 0.516 175.473 174.900 0.094 0.000 0.981 410 G CA -0.009 45.145 45.100 0.091 0.000 0.670 410 G HN 0.680 nan 8.290 nan 0.000 0.528 411 A N 0.215 123.114 122.820 0.132 0.000 2.310 411 A HA 0.710 5.030 4.320 0.001 0.000 0.260 411 A C -1.142 176.507 177.584 0.108 0.000 1.112 411 A CA -0.551 51.548 52.037 0.103 0.000 0.804 411 A CB -0.085 19.025 19.000 0.183 0.000 1.081 411 A HN 0.234 nan 8.150 nan 0.000 0.499 412 P HA 0.065 nan 4.420 nan 0.000 0.263 412 P C -0.512 176.801 177.300 0.022 0.000 1.175 412 P CA 0.654 63.715 63.100 -0.066 0.000 0.761 412 P CB 0.326 31.869 31.700 -0.261 0.000 0.794 413 E N 1.959 122.169 120.200 0.017 0.000 2.227 413 E HA 0.140 4.491 4.350 0.001 0.000 0.268 413 E C 0.025 176.631 176.600 0.010 0.000 0.907 413 E CA -0.695 55.753 56.400 0.080 0.000 0.786 413 E CB 1.402 31.184 29.700 0.137 0.000 1.191 413 E HN 0.477 nan 8.360 nan 0.000 0.411 414 Q N 0.981 120.816 119.800 0.060 0.000 2.421 414 Q HA 0.082 4.422 4.340 0.001 0.000 0.255 414 Q C -0.278 175.752 176.000 0.051 0.000 1.013 414 Q CA -0.058 55.772 55.803 0.044 0.000 0.895 414 Q CB 0.899 29.707 28.738 0.117 0.000 1.271 414 Q HN 0.355 nan 8.270 nan 0.000 0.460 415 Q N 2.372 122.189 119.800 0.028 0.000 2.456 415 Q HA 0.224 4.564 4.340 0.001 0.000 0.252 415 Q C -2.129 173.885 176.000 0.023 0.000 1.042 415 Q CA -2.081 53.735 55.803 0.022 0.000 0.766 415 Q CB 1.287 30.028 28.738 0.005 0.000 1.196 415 Q HN 0.499 nan 8.270 nan 0.000 0.504 416 P HA -0.257 nan 4.420 nan 0.000 0.217 416 P C 1.158 178.469 177.300 0.018 0.000 1.151 416 P CA 1.830 64.945 63.100 0.026 0.000 0.849 416 P CB 0.237 31.952 31.700 0.024 0.000 0.787 417 S N -0.718 114.989 115.700 0.012 0.000 2.419 417 S HA -0.106 4.365 4.470 0.001 0.000 0.233 417 S C 1.902 176.505 174.600 0.006 0.000 1.016 417 S CA 1.052 59.256 58.200 0.007 0.000 0.974 417 S CB -1.195 62.006 63.200 0.001 0.000 0.786 417 S HN 0.161 nan 8.310 nan 0.000 0.492 418 A N 0.515 123.339 122.820 0.006 0.000 2.259 418 A HA 0.457 4.778 4.320 0.001 0.000 0.208 418 A C 0.674 178.267 177.584 0.016 0.000 1.201 418 A CA -0.324 51.716 52.037 0.004 0.000 0.824 418 A CB -0.502 18.497 19.000 -0.002 0.000 0.838 418 A HN 0.504 nan 8.150 nan 0.000 0.485 419 L N 1.030 122.266 121.223 0.022 0.000 2.490 419 L HA 0.209 4.549 4.340 0.001 0.000 0.274 419 L C 0.204 177.099 176.870 0.042 0.000 1.201 419 L CA 0.092 54.950 54.840 0.031 0.000 0.869 419 L CB 0.277 42.353 42.059 0.027 0.000 1.123 419 L HN 0.364 nan 8.230 nan 0.000 0.484 420 E N 2.907 123.138 120.200 0.052 0.000 2.409 420 E HA 0.073 4.423 4.350 0.001 0.000 0.257 420 E C -0.340 176.321 176.600 0.102 0.000 1.150 420 E CA 0.030 56.477 56.400 0.080 0.000 0.942 420 E CB 0.148 29.897 29.700 0.081 0.000 0.979 420 E HN 0.513 nan 8.360 nan 0.000 0.447 421 H N 0.585 119.672 119.070 0.029 0.000 2.722 421 H HA 0.161 4.717 4.556 0.001 0.000 0.328 421 H C -0.762 174.584 175.328 0.031 0.000 1.067 421 H CA -0.314 55.743 56.048 0.015 0.000 1.447 421 H CB 0.607 30.375 29.762 0.011 0.000 1.469 421 H HN 0.284 nan 8.280 nan 0.000 0.544 422 S N 6.156 121.573 115.700 -0.471 0.000 2.513 422 S HA 0.412 4.883 4.470 0.001 0.000 0.276 422 S C 0.147 174.467 174.600 -0.466 0.000 1.254 422 S CA -0.582 57.419 58.200 -0.332 0.000 1.053 422 S CB 0.616 63.690 63.200 -0.211 0.000 0.958 422 S HN 0.493 nan 8.310 nan 0.000 0.491 423 I N 2.180 122.633 120.570 -0.196 0.000 2.722 423 I HA 0.289 4.459 4.170 0.001 0.000 0.295 423 I C -0.708 175.278 176.117 -0.218 0.000 1.161 423 I CA -0.838 60.336 61.300 -0.210 0.000 1.032 423 I CB 2.356 40.256 38.000 -0.168 0.000 1.244 423 I HN 0.430 nan 8.210 nan 0.000 0.421 424 Q N 4.749 124.409 119.800 -0.234 0.000 2.278 424 Q HA 0.426 4.766 4.340 0.001 0.000 0.257 424 Q C -2.036 173.816 176.000 -0.247 0.000 0.928 424 Q CA 0.040 55.764 55.803 -0.132 0.000 0.932 424 Q CB 0.931 29.633 28.738 -0.059 0.000 1.221 424 Q HN 0.386 nan 8.270 nan 0.000 0.434 425 Y N 1.123 121.452 120.300 0.047 0.000 2.446 425 Y HA 0.545 5.095 4.550 0.001 0.000 0.338 425 Y C 0.116 176.037 175.900 0.035 0.000 1.055 425 Y CA -0.640 57.486 58.100 0.044 0.000 1.101 425 Y CB 2.171 40.647 38.460 0.028 0.000 1.221 425 Y HN 0.732 nan 8.280 nan 0.000 0.460 426 S N 1.062 116.868 115.700 0.177 0.000 2.537 426 S HA 0.948 5.419 4.470 0.001 0.000 0.301 426 S C -0.131 174.526 174.600 0.094 0.000 1.092 426 S CA -0.181 58.086 58.200 0.111 0.000 1.048 426 S CB 1.610 64.855 63.200 0.074 0.000 1.053 426 S HN 1.473 nan 8.310 nan 0.000 0.501 427 G N 1.397 110.258 108.800 0.101 0.000 2.459 427 G HA2 0.077 4.038 3.960 0.001 0.000 0.685 427 G HA3 0.077 4.038 3.960 0.001 0.000 0.685 427 G C -1.199 173.817 174.900 0.194 0.000 1.303 427 G CA -1.087 44.094 45.100 0.135 0.000 0.907 427 G HN 0.826 nan 8.290 nan 0.000 0.632 428 E N -1.219 119.154 120.200 0.288 0.000 2.392 428 E HA 0.390 4.740 4.350 0.001 0.000 0.259 428 E C 0.106 176.865 176.600 0.265 0.000 1.108 428 E CA -0.510 56.021 56.400 0.218 0.000 0.916 428 E CB 1.661 31.444 29.700 0.138 0.000 0.989 428 E HN 0.334 nan 8.360 nan 0.000 0.432 429 V N 3.468 123.463 119.914 0.135 0.000 2.339 429 V HA 0.237 4.357 4.120 0.001 0.000 0.261 429 V C 0.188 176.303 176.094 0.034 0.000 1.058 429 V CA 0.318 62.685 62.300 0.111 0.000 0.897 429 V CB -0.677 31.180 31.823 0.056 0.000 1.052 429 V HN 0.642 nan 8.190 nan 0.000 0.480 430 R N 3.774 124.281 120.500 0.012 0.000 2.826 430 R HA 0.585 4.925 4.340 0.001 0.000 0.269 430 R C -1.136 175.048 176.300 -0.192 0.000 1.031 430 R CA -1.235 54.758 56.100 -0.177 0.000 0.900 430 R CB 1.411 31.493 30.300 -0.363 0.000 1.318 430 R HN 0.283 nan 8.270 nan 0.000 0.447 431 R N 0.866 121.229 120.500 -0.228 0.000 2.205 431 R HA 0.294 4.634 4.340 0.001 0.000 0.342 431 R C -1.060 175.126 176.300 -0.190 0.000 1.058 431 R CA -0.213 55.823 56.100 -0.107 0.000 0.904 431 R CB 0.244 30.508 30.300 -0.060 0.000 1.089 431 R HN 0.255 nan 8.270 nan 0.000 0.471 432 F N 1.807 121.765 119.950 0.013 0.000 2.411 432 F HA 0.142 4.670 4.527 0.001 0.000 0.355 432 F C 1.011 176.826 175.800 0.024 0.000 1.117 432 F CA -0.807 57.205 58.000 0.020 0.000 1.139 432 F CB 0.706 39.721 39.000 0.026 0.000 1.120 432 F HN 0.394 nan 8.300 nan 0.000 0.493 433 N N 1.353 120.150 118.700 0.161 0.000 2.497 433 N HA 0.070 4.811 4.740 0.001 0.000 0.268 433 N C 0.529 176.110 175.510 0.118 0.000 1.171 433 N CA 0.225 53.340 53.050 0.108 0.000 0.948 433 N CB 0.773 39.298 38.487 0.064 0.000 1.069 433 N HN 0.705 nan 8.380 nan 0.000 0.460 434 T N -0.180 114.430 114.554 0.093 0.000 3.145 434 T HA 0.347 4.698 4.350 0.001 0.000 0.281 434 T C 1.305 176.036 174.700 0.052 0.000 1.003 434 T CA 0.083 62.230 62.100 0.079 0.000 0.901 434 T CB 0.022 68.940 68.868 0.085 0.000 1.112 434 T HN 0.362 nan 8.240 nan 0.000 0.535 435 A N 3.386 126.231 122.820 0.041 0.000 1.972 435 A HA -0.101 4.219 4.320 0.001 0.000 0.219 435 A C 2.074 179.663 177.584 0.008 0.000 1.169 435 A CA 1.587 53.634 52.037 0.016 0.000 0.635 435 A CB -0.660 18.344 19.000 0.007 0.000 0.810 435 A HN 0.697 nan 8.150 nan 0.000 0.446 436 N N 0.111 118.823 118.700 0.020 0.000 2.314 436 N HA 0.076 4.816 4.740 0.001 0.000 0.200 436 N C -0.764 174.761 175.510 0.025 0.000 1.135 436 N CA 0.015 53.075 53.050 0.017 0.000 0.835 436 N CB -0.463 38.036 38.487 0.020 0.000 0.989 436 N HN 0.253 nan 8.380 nan 0.000 0.478 437 D N 0.647 121.067 120.400 0.032 0.000 2.363 437 D HA 0.006 4.647 4.640 0.001 0.000 0.240 437 D C -0.218 176.103 176.300 0.035 0.000 1.236 437 D CA 0.005 54.033 54.000 0.047 0.000 0.927 437 D CB 0.400 41.233 40.800 0.055 0.000 1.150 437 D HN 0.113 nan 8.370 nan 0.000 0.458 438 D N 0.328 120.769 120.400 0.069 0.000 2.472 438 D HA -0.065 4.575 4.640 0.001 0.000 0.248 438 D C -0.012 176.260 176.300 -0.047 0.000 1.174 438 D CA 0.241 54.270 54.000 0.049 0.000 0.883 438 D CB 0.432 41.342 40.800 0.183 0.000 1.149 438 D HN 0.195 nan 8.370 nan 0.000 0.488 439 N N 2.643 121.309 118.700 -0.055 0.000 2.171 439 N HA -0.004 4.737 4.740 0.001 0.000 0.212 439 N C 1.133 176.578 175.510 -0.108 0.000 1.184 439 N CA 0.239 53.233 53.050 -0.093 0.000 0.888 439 N CB 1.116 39.555 38.487 -0.080 0.000 1.038 439 N HN 0.433 nan 8.380 nan 0.000 0.517 440 V N -3.943 115.922 119.914 -0.083 0.000 3.473 440 V HA 0.206 4.326 4.120 0.001 0.000 0.253 440 V C 1.863 177.927 176.094 -0.050 0.000 1.340 440 V CA 0.395 62.661 62.300 -0.057 0.000 1.103 440 V CB -0.133 31.681 31.823 -0.015 0.000 0.881 440 V HN -0.132 nan 8.190 nan 0.000 0.451 441 T N 1.098 115.629 114.554 -0.037 0.000 2.607 441 T HA -0.266 4.085 4.350 0.001 0.000 0.267 441 T C 1.917 176.587 174.700 -0.050 0.000 1.049 441 T CA 2.729 64.838 62.100 0.015 0.000 1.162 441 T CB -0.435 68.528 68.868 0.158 0.000 0.863 441 T HN 0.598 nan 8.240 nan 0.000 0.424 442 Q N 0.225 119.878 119.800 -0.246 0.000 2.291 442 Q HA -0.027 4.313 4.340 0.001 0.000 0.205 442 Q C 2.532 178.303 176.000 -0.381 0.000 0.970 442 Q CA 0.804 56.411 55.803 -0.326 0.000 0.876 442 Q CB -0.237 28.180 28.738 -0.537 0.000 0.935 442 Q HN 0.415 nan 8.270 nan 0.000 0.455 443 V N 0.537 120.225 119.914 -0.378 0.000 2.453 443 V HA -0.221 3.900 4.120 0.001 0.000 0.247 443 V C 2.254 178.468 176.094 0.201 0.000 1.048 443 V CA 1.713 63.958 62.300 -0.091 0.000 1.049 443 V CB -0.578 31.244 31.823 -0.002 0.000 0.672 443 V HN 0.290 nan 8.190 nan 0.000 0.457 444 R N 0.663 121.252 120.500 0.148 0.000 2.075 444 R HA -0.127 4.213 4.340 0.001 0.000 0.232 444 R C 2.310 178.745 176.300 0.225 0.000 1.126 444 R CA 1.562 57.799 56.100 0.229 0.000 0.963 444 R CB -0.434 29.976 30.300 0.184 0.000 0.858 444 R HN 0.467 nan 8.270 nan 0.000 0.435 445 A N 0.453 123.375 122.820 0.170 0.000 1.933 445 A HA -0.196 4.125 4.320 0.001 0.000 0.218 445 A C 1.946 179.653 177.584 0.205 0.000 1.175 445 A CA 1.293 53.428 52.037 0.162 0.000 0.628 445 A CB -0.752 18.333 19.000 0.143 0.000 0.814 445 A HN 0.536 nan 8.150 nan 0.000 0.444 446 F N -1.004 119.028 119.950 0.135 0.000 2.113 446 F HA -0.157 4.371 4.527 0.001 0.000 0.297 446 F C 2.130 177.996 175.800 0.110 0.000 1.103 446 F CA 1.735 59.840 58.000 0.175 0.000 1.248 446 F CB -0.725 38.487 39.000 0.353 0.000 0.999 446 F HN 0.360 nan 8.300 nan 0.000 0.475 447 Y N 0.055 120.311 120.300 -0.073 0.000 2.145 447 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 447 Y C 2.223 177.948 175.900 -0.291 0.000 1.145 447 Y CA 2.359 60.278 58.100 -0.303 0.000 1.148 447 Y CB -0.434 37.879 38.460 -0.246 0.000 0.981 447 Y HN -0.053 nan 8.280 nan 0.000 0.507 448 V N 0.357 120.219 119.914 -0.087 0.000 2.302 448 V HA -0.253 3.868 4.120 0.001 0.000 0.243 448 V C 1.439 177.448 176.094 -0.141 0.000 1.036 448 V CA 2.388 64.609 62.300 -0.131 0.000 1.020 448 V CB -0.648 31.212 31.823 0.063 0.000 0.657 448 V HN 0.428 nan 8.190 nan 0.000 0.453 449 N N -0.288 118.371 118.700 -0.068 0.000 2.368 449 N HA -0.032 4.709 4.740 0.001 0.000 0.176 449 N C 1.582 177.039 175.510 -0.088 0.000 1.021 449 N CA 0.780 53.798 53.050 -0.052 0.000 0.888 449 N CB 0.166 38.663 38.487 0.017 0.000 0.995 449 N HN 0.262 nan 8.380 nan 0.000 0.437 450 V N 1.462 121.294 119.914 -0.137 0.000 2.379 450 V HA 0.044 4.164 4.120 0.001 0.000 0.243 450 V C 0.988 176.907 176.094 -0.292 0.000 1.035 450 V CA 0.812 63.012 62.300 -0.166 0.000 1.035 450 V CB -0.279 31.485 31.823 -0.098 0.000 0.673 450 V HN 0.172 nan 8.190 nan 0.000 0.457 451 L N 1.857 122.784 121.223 -0.493 0.000 2.418 451 L HA 0.297 4.638 4.340 0.001 0.000 0.265 451 L C 0.222 176.881 176.870 -0.351 0.000 1.143 451 L CA -0.285 54.275 54.840 -0.467 0.000 0.809 451 L CB 0.511 42.184 42.059 -0.642 0.000 1.124 451 L HN 0.463 nan 8.230 nan 0.000 0.456 452 N N -0.157 118.383 118.700 -0.267 0.000 2.530 452 N HA 0.098 4.838 4.740 0.001 0.000 0.283 452 N C 0.405 175.779 175.510 -0.227 0.000 1.238 452 N CA -0.714 52.210 53.050 -0.210 0.000 0.971 452 N CB 0.511 38.916 38.487 -0.137 0.000 1.195 452 N HN 0.444 nan 8.380 nan 0.000 0.583 453 E N -0.380 119.716 120.200 -0.173 0.000 2.085 453 E HA -0.258 4.092 4.350 0.001 0.000 0.194 453 E C 1.356 177.894 176.600 -0.104 0.000 0.994 453 E CA 1.930 58.241 56.400 -0.148 0.000 0.801 453 E CB -0.295 29.345 29.700 -0.101 0.000 0.743 453 E HN 0.834 nan 8.360 nan 0.000 0.453 454 E N -0.303 119.848 120.200 -0.082 0.000 2.150 454 E HA -0.220 4.130 4.350 0.001 0.000 0.193 454 E C 2.066 178.630 176.600 -0.060 0.000 0.985 454 E CA 1.014 57.384 56.400 -0.049 0.000 0.814 454 E CB -0.300 29.377 29.700 -0.038 0.000 0.752 454 E HN 0.320 nan 8.360 nan 0.000 0.466 455 Q N 0.428 120.166 119.800 -0.102 0.000 2.123 455 Q HA 0.005 4.345 4.340 0.001 0.000 0.199 455 Q C 2.250 178.171 176.000 -0.132 0.000 0.966 455 Q CA 1.039 56.776 55.803 -0.110 0.000 0.845 455 Q CB 0.038 28.686 28.738 -0.150 0.000 0.907 455 Q HN 0.250 nan 8.270 nan 0.000 0.439 456 R N 0.578 120.953 120.500 -0.209 0.000 2.092 456 R HA -0.084 4.256 4.340 0.001 0.000 0.231 456 R C 2.192 178.448 176.300 -0.073 0.000 1.119 456 R CA 0.996 56.955 56.100 -0.235 0.000 0.970 456 R CB -0.084 29.930 30.300 -0.476 0.000 0.864 456 R HN 0.102 nan 8.270 nan 0.000 0.440 457 K N 1.042 121.427 120.400 -0.025 0.000 2.026 457 K HA -0.149 4.171 4.320 0.001 0.000 0.208 457 K C 2.104 178.671 176.600 -0.054 0.000 1.048 457 K CA 1.358 57.659 56.287 0.023 0.000 0.929 457 K CB 0.065 32.624 32.500 0.098 0.000 0.713 457 K HN 0.061 nan 8.250 nan 0.000 0.439 458 R N 0.414 120.907 120.500 -0.013 0.000 2.081 458 R HA -0.137 4.203 4.340 0.001 0.000 0.235 458 R C 2.429 178.755 176.300 0.044 0.000 1.131 458 R CA 1.202 57.314 56.100 0.019 0.000 0.960 458 R CB -0.468 29.850 30.300 0.030 0.000 0.856 458 R HN 0.214 nan 8.270 nan 0.000 0.436 459 L N 0.761 122.010 121.223 0.043 0.000 2.012 459 L HA -0.220 4.121 4.340 0.001 0.000 0.210 459 L C 2.106 179.014 176.870 0.064 0.000 1.073 459 L CA 1.777 56.687 54.840 0.116 0.000 0.748 459 L CB -0.677 41.451 42.059 0.115 0.000 0.891 459 L HN 0.157 nan 8.230 nan 0.000 0.431 460 C N -0.084 119.184 119.300 -0.053 0.000 2.425 460 C HA -0.109 4.352 4.460 0.001 0.000 0.277 460 C C 2.555 177.460 174.990 -0.142 0.000 1.280 460 C CA 0.945 59.858 59.018 -0.175 0.000 1.744 460 C CB -1.026 26.436 27.740 -0.464 0.000 1.989 460 C HN 0.616 nan 8.230 nan 0.000 0.491 461 E N 0.999 121.150 120.200 -0.082 0.000 2.106 461 E HA -0.150 4.200 4.350 0.001 0.000 0.192 461 E C 1.804 178.469 176.600 0.108 0.000 0.984 461 E CA 0.934 57.360 56.400 0.042 0.000 0.806 461 E CB -0.193 29.542 29.700 0.059 0.000 0.750 461 E HN 0.612 nan 8.360 nan 0.000 0.458 462 N N 0.943 119.725 118.700 0.137 0.000 2.142 462 N HA -0.115 4.626 4.740 0.001 0.000 0.186 462 N C 1.939 177.604 175.510 0.259 0.000 1.023 462 N CA 0.932 54.148 53.050 0.276 0.000 0.852 462 N CB -0.189 38.542 38.487 0.407 0.000 0.998 462 N HN 0.173 nan 8.380 nan 0.000 0.424 463 I N 1.176 121.722 120.570 -0.041 0.000 2.142 463 I HA -0.234 3.937 4.170 0.001 0.000 0.240 463 I C 2.337 178.297 176.117 -0.262 0.000 1.078 463 I CA 1.132 62.160 61.300 -0.453 0.000 1.343 463 I CB -0.394 37.257 38.000 -0.581 0.000 1.046 463 I HN 0.056 nan 8.210 nan 0.000 0.405 464 A N 0.940 123.640 122.820 -0.201 0.000 1.940 464 A HA -0.173 4.147 4.320 0.001 0.000 0.219 464 A C 2.398 179.744 177.584 -0.396 0.000 1.176 464 A CA 1.978 53.903 52.037 -0.187 0.000 0.631 464 A CB -1.496 17.555 19.000 0.085 0.000 0.814 464 A HN 0.507 nan 8.150 nan 0.000 0.446 465 G N -2.118 106.522 108.800 -0.268 0.000 2.448 465 G HA2 -0.251 3.709 3.960 0.001 0.000 0.219 465 G HA3 -0.251 3.709 3.960 0.001 0.000 0.219 465 G C 1.558 176.348 174.900 -0.183 0.000 1.127 465 G CA 1.244 46.113 45.100 -0.385 0.000 0.766 465 G HN 0.750 nan 8.290 nan 0.000 0.552 466 H N -0.608 118.426 119.070 -0.061 0.000 2.406 466 H HA 0.129 4.686 4.556 0.001 0.000 0.304 466 H C 2.346 177.697 175.328 0.038 0.000 1.042 466 H CA 0.514 56.639 56.048 0.128 0.000 1.360 466 H CB 0.123 30.179 29.762 0.489 0.000 1.448 466 H HN 0.194 nan 8.280 nan 0.000 0.553 467 L N 2.810 123.920 121.223 -0.190 0.000 2.187 467 L HA -0.161 4.179 4.340 0.001 0.000 0.213 467 L C 2.272 178.875 176.870 -0.444 0.000 1.100 467 L CA 1.872 56.311 54.840 -0.668 0.000 0.765 467 L CB -0.536 40.886 42.059 -1.062 0.000 0.904 467 L HN 0.290 nan 8.230 nan 0.000 0.437 468 K N -1.739 118.436 120.400 -0.374 0.000 2.280 468 K HA -0.129 4.191 4.320 0.001 0.000 0.202 468 K C 1.299 177.777 176.600 -0.203 0.000 1.047 468 K CA 1.767 57.884 56.287 -0.284 0.000 0.942 468 K CB -0.530 31.733 32.500 -0.394 0.000 0.739 468 K HN 0.325 nan 8.250 nan 0.000 0.457 469 D N 0.722 120.989 120.400 -0.222 0.000 2.349 469 D HA 0.102 4.743 4.640 0.001 0.000 0.215 469 D C 0.207 176.433 176.300 -0.123 0.000 1.016 469 D CA 0.429 54.336 54.000 -0.155 0.000 0.870 469 D CB 0.342 41.046 40.800 -0.160 0.000 0.917 469 D HN 0.421 nan 8.370 nan 0.000 0.524 470 A N 0.650 123.382 122.820 -0.146 0.000 2.286 470 A HA 0.261 4.582 4.320 0.001 0.000 0.286 470 A C 0.544 178.052 177.584 -0.126 0.000 1.097 470 A CA -0.448 51.523 52.037 -0.111 0.000 0.821 470 A CB 0.776 19.720 19.000 -0.095 0.000 1.076 470 A HN -0.030 nan 8.150 nan 0.000 0.490 471 Q N 0.170 119.893 119.800 -0.129 0.000 2.428 471 Q HA 0.019 4.360 4.340 0.001 0.000 0.276 471 Q C 0.879 176.806 176.000 -0.122 0.000 1.059 471 Q CA -0.460 55.295 55.803 -0.080 0.000 0.923 471 Q CB 0.345 29.095 28.738 0.020 0.000 1.283 471 Q HN 0.652 nan 8.270 nan 0.000 0.447 472 I N 1.594 122.163 120.570 -0.002 0.000 2.194 472 I HA -0.300 3.870 4.170 0.001 0.000 0.246 472 I C 2.123 178.255 176.117 0.025 0.000 1.093 472 I CA 1.608 62.914 61.300 0.009 0.000 1.355 472 I CB -1.238 36.795 38.000 0.055 0.000 1.046 472 I HN 0.740 nan 8.210 nan 0.000 0.413 473 F N 1.074 121.023 119.950 -0.002 0.000 2.216 473 F HA -0.098 4.429 4.527 0.001 0.000 0.300 473 F C 2.281 178.086 175.800 0.008 0.000 1.085 473 F CA 1.235 59.237 58.000 0.002 0.000 1.326 473 F CB -1.092 37.911 39.000 0.006 0.000 1.027 473 F HN -0.074 nan 8.300 nan 0.000 0.497 474 I N 0.547 120.630 120.570 -0.813 0.000 2.353 474 I HA -0.198 3.973 4.170 0.001 0.000 0.248 474 I C 2.500 178.469 176.117 -0.246 0.000 1.119 474 I CA 1.061 62.008 61.300 -0.589 0.000 1.417 474 I CB -0.641 37.001 38.000 -0.596 0.000 1.078 474 I HN 0.258 nan 8.210 nan 0.000 0.421 475 Q N 0.717 120.383 119.800 -0.224 0.000 2.050 475 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 475 Q C 2.235 178.170 176.000 -0.109 0.000 0.980 475 Q CA 1.181 56.872 55.803 -0.187 0.000 0.840 475 Q CB -0.078 28.566 28.738 -0.157 0.000 0.898 475 Q HN 0.339 nan 8.270 nan 0.000 0.424 476 K N 1.039 121.404 120.400 -0.058 0.000 2.032 476 K HA -0.179 4.142 4.320 0.001 0.000 0.209 476 K C 2.031 178.621 176.600 -0.016 0.000 1.048 476 K CA 1.262 57.540 56.287 -0.014 0.000 0.927 476 K CB -0.233 32.286 32.500 0.031 0.000 0.712 476 K HN -0.025 nan 8.250 nan 0.000 0.441 477 K N 1.112 121.505 120.400 -0.012 0.000 2.057 477 K HA -0.066 4.254 4.320 0.001 0.000 0.207 477 K C 1.891 178.457 176.600 -0.056 0.000 1.049 477 K CA 1.556 57.836 56.287 -0.011 0.000 0.931 477 K CB -0.407 32.106 32.500 0.021 0.000 0.714 477 K HN 0.106 nan 8.250 nan 0.000 0.440 478 A N 0.074 122.856 122.820 -0.064 0.000 1.877 478 A HA -0.093 4.227 4.320 0.001 0.000 0.216 478 A C 2.335 179.838 177.584 -0.134 0.000 1.186 478 A CA 1.812 53.783 52.037 -0.111 0.000 0.620 478 A CB -0.821 18.140 19.000 -0.064 0.000 0.822 478 A HN 0.129 nan 8.150 nan 0.000 0.443 479 V N 0.308 120.216 119.914 -0.010 0.000 2.407 479 V HA -0.271 3.849 4.120 0.001 0.000 0.248 479 V C 2.526 178.621 176.094 0.002 0.000 1.055 479 V CA 2.363 64.703 62.300 0.066 0.000 1.049 479 V CB -0.649 31.184 31.823 0.017 0.000 0.662 479 V HN 0.693 nan 8.190 nan 0.000 0.455 480 K N 0.192 120.567 120.400 -0.041 0.000 2.063 480 K HA -0.225 4.096 4.320 0.001 0.000 0.208 480 K C 2.023 178.569 176.600 -0.091 0.000 1.048 480 K CA 1.834 58.093 56.287 -0.047 0.000 0.928 480 K CB -0.133 32.344 32.500 -0.038 0.000 0.713 480 K HN 0.459 nan 8.250 nan 0.000 0.442 481 N N 0.273 118.863 118.700 -0.183 0.000 2.106 481 N HA -0.132 4.608 4.740 0.001 0.000 0.188 481 N C 1.678 177.010 175.510 -0.295 0.000 1.029 481 N CA 1.261 54.145 53.050 -0.276 0.000 0.848 481 N CB -0.493 37.738 38.487 -0.428 0.000 1.007 481 N HN 0.125 nan 8.380 nan 0.000 0.423 482 F N 1.595 121.401 119.950 -0.240 0.000 2.202 482 F HA -0.088 4.439 4.527 0.001 0.000 0.301 482 F C 2.509 178.158 175.800 -0.252 0.000 1.082 482 F CA 0.893 58.627 58.000 -0.443 0.000 1.313 482 F CB -1.147 37.428 39.000 -0.708 0.000 1.024 482 F HN 0.012 nan 8.300 nan 0.000 0.495 483 T N -0.658 113.910 114.554 0.024 0.000 2.788 483 T HA -0.172 4.178 4.350 0.001 0.000 0.268 483 T C 1.755 176.469 174.700 0.024 0.000 1.044 483 T CA 1.459 63.581 62.100 0.037 0.000 1.139 483 T CB -0.284 68.597 68.868 0.021 0.000 0.867 483 T HN 0.337 nan 8.240 nan 0.000 0.454 484 E N 0.413 120.607 120.200 -0.009 0.000 2.204 484 E HA -0.073 4.277 4.350 0.001 0.000 0.195 484 E C 2.208 178.820 176.600 0.020 0.000 0.990 484 E CA 0.652 57.045 56.400 -0.011 0.000 0.821 484 E CB -0.113 29.565 29.700 -0.037 0.000 0.750 484 E HN 0.289 nan 8.360 nan 0.000 0.477 485 V N -0.013 119.935 119.914 0.057 0.000 2.323 485 V HA -0.097 4.024 4.120 0.001 0.000 0.244 485 V C 0.834 177.053 176.094 0.209 0.000 1.041 485 V CA 1.177 63.561 62.300 0.139 0.000 1.025 485 V CB -0.135 31.837 31.823 0.248 0.000 0.656 485 V HN 0.344 nan 8.190 nan 0.000 0.451 486 H N -1.067 118.053 119.070 0.083 0.000 3.156 486 H HA 0.155 4.711 4.556 0.001 0.000 0.319 486 H C -2.443 172.931 175.328 0.076 0.000 1.067 486 H CA -0.866 55.231 56.048 0.082 0.000 1.417 486 H CB 2.260 32.079 29.762 0.095 0.000 2.050 486 H HN -0.105 nan 8.280 nan 0.000 0.473 487 P HA -0.161 nan 4.420 nan 0.000 0.217 487 P C 0.679 178.136 177.300 0.262 0.000 1.148 487 P CA 1.265 64.447 63.100 0.137 0.000 0.828 487 P CB 0.635 32.352 31.700 0.030 0.000 0.783 488 D N -1.473 119.228 120.400 0.501 0.000 2.149 488 D HA -0.140 4.501 4.640 0.001 0.000 0.201 488 D C 2.055 178.544 176.300 0.315 0.000 0.972 488 D CA 0.772 54.984 54.000 0.354 0.000 0.835 488 D CB -1.114 39.886 40.800 0.334 0.000 0.966 488 D HN 0.298 nan 8.370 nan 0.000 0.476 489 Y N 1.120 121.411 120.300 -0.014 0.000 2.097 489 Y HA -0.235 4.316 4.550 0.001 0.000 0.282 489 Y C 2.387 178.224 175.900 -0.105 0.000 1.152 489 Y CA 1.297 59.206 58.100 -0.318 0.000 1.136 489 Y CB -0.046 37.966 38.460 -0.747 0.000 0.975 489 Y HN 0.015 nan 8.280 nan 0.000 0.498 490 G N -0.717 108.148 108.800 0.108 0.000 2.402 490 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 490 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 490 G C 1.759 176.702 174.900 0.071 0.000 1.162 490 G CA 1.039 46.168 45.100 0.049 0.000 0.777 490 G HN 0.519 nan 8.290 nan 0.000 0.539 491 S N -0.457 115.311 115.700 0.113 0.000 2.383 491 S HA -0.158 4.313 4.470 0.001 0.000 0.227 491 S C 2.002 176.687 174.600 0.141 0.000 1.026 491 S CA 1.583 59.844 58.200 0.102 0.000 0.981 491 S CB -0.824 62.431 63.200 0.091 0.000 0.818 491 S HN 0.645 nan 8.310 nan 0.000 0.472 492 H N 0.892 120.000 119.070 0.063 0.000 2.353 492 H HA 0.089 4.646 4.556 0.001 0.000 0.300 492 H C 1.992 177.335 175.328 0.024 0.000 1.090 492 H CA 1.507 57.588 56.048 0.055 0.000 1.327 492 H CB -0.114 29.705 29.762 0.095 0.000 1.383 492 H HN 0.392 nan 8.280 nan 0.000 0.508 493 I N 0.378 121.002 120.570 0.090 0.000 2.252 493 I HA -0.244 3.926 4.170 0.001 0.000 0.245 493 I C 2.600 178.716 176.117 -0.001 0.000 1.102 493 I CA 1.138 62.405 61.300 -0.054 0.000 1.385 493 I CB -0.193 37.668 38.000 -0.232 0.000 1.064 493 I HN 0.334 nan 8.210 nan 0.000 0.414 494 Q N 1.259 121.072 119.800 0.022 0.000 2.084 494 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 494 Q C 2.158 178.183 176.000 0.042 0.000 0.978 494 Q CA 2.208 58.024 55.803 0.022 0.000 0.844 494 Q CB -0.321 28.431 28.738 0.025 0.000 0.898 494 Q HN 0.489 nan 8.270 nan 0.000 0.426 495 A N 0.029 122.888 122.820 0.066 0.000 1.908 495 A HA -0.159 4.162 4.320 0.001 0.000 0.218 495 A C 2.114 179.725 177.584 0.046 0.000 1.181 495 A CA 1.552 53.623 52.037 0.056 0.000 0.627 495 A CB -0.808 18.235 19.000 0.072 0.000 0.818 495 A HN 0.451 nan 8.150 nan 0.000 0.445 496 L N -0.749 120.522 121.223 0.080 0.000 2.093 496 L HA -0.140 4.201 4.340 0.001 0.000 0.208 496 L C 2.522 179.468 176.870 0.128 0.000 1.085 496 L CA 0.868 55.738 54.840 0.049 0.000 0.755 496 L CB -0.450 41.687 42.059 0.129 0.000 0.904 496 L HN 0.366 nan 8.230 nan 0.000 0.435 497 L N -0.556 120.763 121.223 0.159 0.000 2.083 497 L HA -0.217 4.123 4.340 0.001 0.000 0.209 497 L C 2.184 179.119 176.870 0.108 0.000 1.083 497 L CA 0.948 55.891 54.840 0.171 0.000 0.752 497 L CB -0.615 41.465 42.059 0.034 0.000 0.899 497 L HN 0.292 nan 8.230 nan 0.000 0.433 498 D N 0.050 120.478 120.400 0.048 0.000 2.144 498 D HA -0.200 4.440 4.640 0.001 0.000 0.199 498 D C 2.081 178.383 176.300 0.003 0.000 0.984 498 D CA 1.119 55.132 54.000 0.022 0.000 0.834 498 D CB -0.014 40.791 40.800 0.009 0.000 0.955 498 D HN 0.240 nan 8.370 nan 0.000 0.465 499 K N -0.304 120.070 120.400 -0.044 0.000 2.002 499 K HA -0.163 4.157 4.320 0.001 0.000 0.209 499 K C 2.197 178.730 176.600 -0.112 0.000 1.048 499 K CA 0.992 57.204 56.287 -0.125 0.000 0.930 499 K CB -0.145 32.205 32.500 -0.250 0.000 0.714 499 K HN 0.087 nan 8.250 nan 0.000 0.438 500 Y N 1.196 121.489 120.300 -0.010 0.000 2.145 500 Y HA -0.144 4.406 4.550 0.001 0.000 0.286 500 Y C 1.250 177.141 175.900 -0.015 0.000 1.145 500 Y CA 1.236 59.328 58.100 -0.013 0.000 1.148 500 Y CB -0.731 37.714 38.460 -0.024 0.000 0.981 500 Y HN 0.193 nan 8.280 nan 0.000 0.507 501 N N 0.000 118.787 118.700 0.145 0.000 1.763 501 N HA 0.000 4.740 4.740 0.001 0.000 0.220 501 N CA 0.000 53.093 53.050 0.072 0.000 0.885 501 N CB 0.000 38.515 38.487 0.046 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667