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 1dgb_1_D 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 0.000 176.328 176.300 0.046 0.000 0.893 5 R CA 0.000 56.118 56.100 0.030 0.000 0.921 5 R CB 0.000 30.308 30.300 0.013 0.000 0.687 6 D N 0.567 120.995 120.400 0.046 0.000 2.378 6 D HA 0.074 4.745 4.640 0.053 0.000 0.238 6 D C -1.654 174.707 176.300 0.101 0.000 1.180 6 D CA -1.357 52.687 54.000 0.073 0.000 0.895 6 D CB 0.421 41.258 40.800 0.062 0.000 1.192 6 D HN 0.207 nan 8.370 nan 0.000 0.438 7 P HA -0.205 nan 4.420 nan 0.000 0.216 7 P C 1.386 178.826 177.300 0.233 0.000 1.157 7 P CA 2.811 66.087 63.100 0.294 0.000 0.880 7 P CB -0.076 31.838 31.700 0.357 0.000 0.791 8 A N -0.577 122.348 122.820 0.175 0.000 1.884 8 A HA -0.269 4.082 4.320 0.053 0.000 0.219 8 A C 2.390 179.898 177.584 -0.126 0.000 1.197 8 A CA 2.708 54.665 52.037 -0.134 0.000 0.637 8 A CB -1.725 17.166 19.000 -0.182 0.000 0.827 8 A HN 0.157 nan 8.150 nan 0.000 0.450 9 S N 0.042 115.703 115.700 -0.065 0.000 2.400 9 S HA -0.133 4.369 4.470 0.053 0.000 0.232 9 S C 1.087 175.626 174.600 -0.101 0.000 1.025 9 S CA 1.386 59.542 58.200 -0.072 0.000 0.993 9 S CB -0.369 62.807 63.200 -0.039 0.000 0.808 9 S HN 0.614 nan 8.310 nan 0.000 0.478 10 D N 0.851 121.165 120.400 -0.143 0.000 2.328 10 D HA 0.020 4.692 4.640 0.053 0.000 0.226 10 D C 1.793 177.878 176.300 -0.359 0.000 1.066 10 D CA 0.000 53.800 54.000 -0.333 0.000 0.861 10 D CB -0.148 40.277 40.800 -0.625 0.000 0.912 10 D HN 0.285 nan 8.370 nan 0.000 0.521 11 Q N 0.882 120.606 119.800 -0.126 0.000 2.065 11 Q HA -0.228 4.144 4.340 0.053 0.000 0.213 11 Q C 1.923 177.961 176.000 0.063 0.000 1.012 11 Q CA 1.512 57.324 55.803 0.015 0.000 0.876 11 Q CB -0.186 28.531 28.738 -0.034 0.000 0.954 11 Q HN 0.350 nan 8.270 nan 0.000 0.413 12 M N -0.183 119.419 119.600 0.004 0.000 2.117 12 M HA -0.207 4.305 4.480 0.053 0.000 0.262 12 M C 2.274 178.654 176.300 0.134 0.000 1.065 12 M CA 1.777 57.110 55.300 0.055 0.000 1.114 12 M CB -0.336 32.253 32.600 -0.019 0.000 1.361 12 M HN 0.179 nan 8.290 nan 0.000 0.408 13 Q N 0.317 120.132 119.800 0.024 0.000 2.061 13 Q HA -0.189 4.182 4.340 0.053 0.000 0.204 13 Q C 1.563 177.662 176.000 0.164 0.000 0.984 13 Q CA 2.039 57.870 55.803 0.048 0.000 0.846 13 Q CB -0.427 28.279 28.738 -0.054 0.000 0.902 13 Q HN 0.629 nan 8.270 nan 0.000 0.421 14 H N -2.383 116.781 119.070 0.157 0.000 2.387 14 H HA -0.135 4.453 4.556 0.053 0.000 0.299 14 H C 1.398 176.832 175.328 0.178 0.000 1.090 14 H CA 0.846 56.983 56.048 0.148 0.000 1.332 14 H CB -0.196 29.658 29.762 0.153 0.000 1.386 14 H HN 0.421 nan 8.280 nan 0.000 0.516 15 W N 2.429 123.826 121.300 0.162 0.000 2.381 15 W HA -0.143 4.548 4.660 0.053 0.000 0.301 15 W C 2.529 179.093 176.519 0.076 0.000 1.205 15 W CA 1.388 58.796 57.345 0.105 0.000 1.285 15 W CB 0.112 29.620 29.460 0.080 0.000 1.133 15 W HN -0.041 nan 8.180 nan 0.000 0.521 16 K N 0.532 121.192 120.400 0.434 0.000 2.002 16 K HA -0.243 4.109 4.320 0.053 0.000 0.209 16 K C 1.831 178.471 176.600 0.065 0.000 1.048 16 K CA 2.152 58.600 56.287 0.269 0.000 0.930 16 K CB -0.405 32.241 32.500 0.243 0.000 0.714 16 K HN 0.188 nan 8.250 nan 0.000 0.438 17 E N 0.421 120.676 120.200 0.093 0.000 2.077 17 E HA -0.256 4.126 4.350 0.053 0.000 0.193 17 E C 2.167 178.753 176.600 -0.023 0.000 0.989 17 E CA 1.194 57.623 56.400 0.049 0.000 0.800 17 E CB -0.048 29.713 29.700 0.102 0.000 0.746 17 E HN 0.399 nan 8.360 nan 0.000 0.452 18 Q N 0.500 120.265 119.800 -0.059 0.000 2.248 18 Q HA -0.208 4.163 4.340 0.053 0.000 0.208 18 Q C 1.877 177.760 176.000 -0.195 0.000 0.984 18 Q CA 1.404 57.127 55.803 -0.133 0.000 0.875 18 Q CB 0.168 28.793 28.738 -0.188 0.000 0.910 18 Q HN 0.162 nan 8.270 nan 0.000 0.433 19 R N -1.528 118.825 120.500 -0.245 0.000 2.087 19 R HA 0.205 4.576 4.340 0.053 0.000 0.213 19 R C 1.616 177.846 176.300 -0.117 0.000 1.137 19 R CA 0.658 56.620 56.100 -0.229 0.000 1.022 19 R CB -0.018 30.079 30.300 -0.337 0.000 0.920 19 R HN 0.226 nan 8.270 nan 0.000 0.451 20 A N 0.974 123.748 122.820 -0.077 0.000 4.725 20 A HA -0.421 3.931 4.320 0.053 0.000 0.343 20 A C 1.983 179.553 177.584 -0.023 0.000 1.760 20 A CA 2.070 54.089 52.037 -0.031 0.000 0.747 20 A CB -2.191 16.794 19.000 -0.025 0.000 1.450 20 A HN 0.477 nan 8.150 nan 0.000 0.454 21 A N -0.475 122.329 122.820 -0.027 0.000 1.902 21 A HA 0.090 4.441 4.320 0.053 0.000 0.217 21 A C 1.192 178.765 177.584 -0.019 0.000 1.181 21 A CA 1.770 53.797 52.037 -0.018 0.000 0.623 21 A CB -0.625 18.364 19.000 -0.019 0.000 0.818 21 A HN 0.919 nan 8.150 nan 0.000 0.443 22 Q N 0.186 119.966 119.800 -0.034 0.000 2.368 22 Q HA 0.082 4.454 4.340 0.053 0.000 0.331 22 Q C -0.118 175.876 176.000 -0.010 0.000 1.086 22 Q CA 0.234 56.018 55.803 -0.032 0.000 1.031 22 Q CB 0.284 28.984 28.738 -0.063 0.000 1.125 22 Q HN 0.322 nan 8.270 nan 0.000 0.389 23 K N 0.951 121.352 120.400 0.001 0.000 2.102 23 K HA 0.405 4.757 4.320 0.053 0.000 0.244 23 K C -0.565 176.053 176.600 0.030 0.000 1.021 23 K CA -0.059 56.238 56.287 0.017 0.000 0.913 23 K CB 0.740 33.248 32.500 0.013 0.000 1.062 23 K HN 0.673 nan 8.250 nan 0.000 0.485 24 A N 1.693 124.541 122.820 0.047 0.000 2.386 24 A HA 0.157 4.509 4.320 0.053 0.000 0.248 24 A C -0.428 177.190 177.584 0.056 0.000 1.082 24 A CA -0.298 51.782 52.037 0.070 0.000 0.789 24 A CB 0.068 19.113 19.000 0.075 0.000 1.025 24 A HN 0.737 nan 8.150 nan 0.000 0.490 25 D N -0.057 120.386 120.400 0.072 0.000 2.377 25 D HA 0.333 5.004 4.640 0.053 0.000 0.245 25 D C 0.021 176.346 176.300 0.042 0.000 1.196 25 D CA 0.046 54.078 54.000 0.054 0.000 0.962 25 D CB 1.052 41.892 40.800 0.067 0.000 1.127 25 D HN 0.184 nan 8.370 nan 0.000 0.471 26 V N 1.989 121.921 119.914 0.030 0.000 2.530 26 V HA 0.023 4.175 4.120 0.053 0.000 0.282 26 V C 0.391 176.497 176.094 0.019 0.000 1.048 26 V CA -0.667 61.646 62.300 0.022 0.000 0.997 26 V CB 1.108 32.941 31.823 0.016 0.000 0.987 26 V HN 0.287 nan 8.190 nan 0.000 0.477 27 L N 6.633 127.865 121.223 0.015 0.000 2.360 27 L HA 0.544 4.916 4.340 0.053 0.000 0.276 27 L C 0.428 177.300 176.870 0.004 0.000 1.121 27 L CA 0.835 55.680 54.840 0.008 0.000 0.845 27 L CB 0.673 42.736 42.059 0.006 0.000 1.143 27 L HN 0.998 nan 8.230 nan 0.000 0.452 28 T N 0.577 115.130 114.554 -0.002 0.000 2.887 28 T HA 0.696 5.078 4.350 0.053 0.000 0.292 28 T C 0.204 174.897 174.700 -0.012 0.000 1.087 28 T CA -0.146 61.952 62.100 -0.003 0.000 1.009 28 T CB 1.123 69.990 68.868 -0.002 0.000 1.203 28 T HN 0.763 nan 8.240 nan 0.000 0.518 29 T N -1.143 113.405 114.554 -0.009 0.000 2.698 29 T HA 0.429 4.811 4.350 0.053 0.000 0.295 29 T C 1.825 176.510 174.700 -0.024 0.000 1.007 29 T CA -0.039 62.052 62.100 -0.014 0.000 0.980 29 T CB -0.233 68.632 68.868 -0.004 0.000 1.036 29 T HN 1.002 nan 8.240 nan 0.000 0.526 30 G N -0.450 108.333 108.800 -0.029 0.000 2.443 30 G HA2 0.094 4.086 3.960 0.053 0.000 0.219 30 G HA3 0.094 4.086 3.960 0.053 0.000 0.219 30 G C 1.510 176.402 174.900 -0.013 0.000 1.131 30 G CA 0.421 45.501 45.100 -0.033 0.000 0.775 30 G HN 1.061 nan 8.290 nan 0.000 0.547 31 A N -0.228 122.590 122.820 -0.004 0.000 2.235 31 A HA 0.460 4.811 4.320 0.053 0.000 0.208 31 A C 1.996 179.581 177.584 0.001 0.000 1.172 31 A CA 1.248 53.286 52.037 0.002 0.000 0.786 31 A CB -0.507 18.497 19.000 0.005 0.000 0.804 31 A HN 1.545 nan 8.150 nan 0.000 0.479 32 G N -0.563 108.235 108.800 -0.003 0.000 2.136 32 G HA2 -0.265 3.727 3.960 0.053 0.000 0.242 32 G HA3 -0.265 3.727 3.960 0.053 0.000 0.242 32 G C -0.188 174.713 174.900 0.002 0.000 0.989 32 G CA 0.157 45.257 45.100 -0.001 0.000 0.682 32 G HN 0.668 nan 8.290 nan 0.000 0.522 33 N N 2.342 121.043 118.700 0.002 0.000 2.444 33 N HA 0.486 5.258 4.740 0.053 0.000 0.271 33 N C -2.235 173.278 175.510 0.005 0.000 1.069 33 N CA -1.348 51.705 53.050 0.005 0.000 0.965 33 N CB 1.600 40.091 38.487 0.007 0.000 1.092 33 N HN 0.132 nan 8.380 nan 0.000 0.476 34 P HA -0.034 nan 4.420 nan 0.000 0.268 34 P C -0.597 176.708 177.300 0.009 0.000 1.204 34 P CA 0.002 63.106 63.100 0.007 0.000 0.768 34 P CB 0.795 32.499 31.700 0.007 0.000 0.842 35 V N 4.016 123.936 119.914 0.009 0.000 2.406 35 V HA 0.225 4.376 4.120 0.053 0.000 0.272 35 V C 1.955 178.056 176.094 0.011 0.000 1.043 35 V CA 0.520 62.827 62.300 0.011 0.000 0.915 35 V CB 0.567 32.397 31.823 0.012 0.000 0.988 35 V HN 0.791 nan 8.190 nan 0.000 0.466 36 G N 3.290 112.097 108.800 0.012 0.000 2.404 36 G HA2 -0.098 3.894 3.960 0.053 0.000 0.215 36 G HA3 -0.098 3.894 3.960 0.053 0.000 0.215 36 G C 0.288 175.193 174.900 0.009 0.000 1.174 36 G CA 0.905 46.011 45.100 0.009 0.000 0.780 36 G HN 0.696 nan 8.290 nan 0.000 0.537 37 D N -1.893 118.514 120.400 0.011 0.000 2.891 37 D HA 0.234 4.906 4.640 0.053 0.000 0.224 37 D C -0.365 175.944 176.300 0.015 0.000 1.321 37 D CA -0.600 53.405 54.000 0.009 0.000 0.929 37 D CB 1.386 42.189 40.800 0.004 0.000 1.551 37 D HN -0.035 nan 8.370 nan 0.000 0.574 38 K N 3.701 124.108 120.400 0.013 0.000 2.514 38 K HA 0.284 4.636 4.320 0.053 0.000 0.207 38 K C 0.442 177.052 176.600 0.016 0.000 1.035 38 K CA -0.078 56.221 56.287 0.021 0.000 1.113 38 K CB 0.332 32.841 32.500 0.014 0.000 0.846 38 K HN 0.485 nan 8.250 nan 0.000 0.491 39 L N -0.182 121.045 121.223 0.007 0.000 2.858 39 L HA 0.251 4.623 4.340 0.053 0.000 0.251 39 L C -0.787 176.077 176.870 -0.011 0.000 1.149 39 L CA -0.024 54.815 54.840 -0.002 0.000 0.955 39 L CB 0.431 42.486 42.059 -0.007 0.000 1.289 39 L HN 0.037 nan 8.230 nan 0.000 0.542 40 N N -0.536 118.157 118.700 -0.012 0.000 2.369 40 N HA 0.356 5.127 4.740 0.053 0.000 0.287 40 N C -0.551 174.934 175.510 -0.041 0.000 1.067 40 N CA -0.459 52.572 53.050 -0.032 0.000 0.888 40 N CB 2.804 41.273 38.487 -0.028 0.000 1.616 40 N HN -0.119 nan 8.380 nan 0.000 0.482 41 V N -0.427 119.434 119.914 -0.089 0.000 3.336 41 V HA 0.542 4.693 4.120 0.053 0.000 0.304 41 V C 0.317 176.355 176.094 -0.093 0.000 1.073 41 V CA -0.625 61.599 62.300 -0.126 0.000 1.074 41 V CB 0.530 32.166 31.823 -0.311 0.000 1.161 41 V HN 0.525 nan 8.190 nan 0.000 0.460 42 I N 2.556 123.077 120.570 -0.081 0.000 2.325 42 I HA 0.473 4.675 4.170 0.053 0.000 0.291 42 I C 0.515 176.594 176.117 -0.064 0.000 1.019 42 I CA 0.154 61.423 61.300 -0.053 0.000 1.302 42 I CB 1.142 39.128 38.000 -0.024 0.000 1.401 42 I HN 1.029 nan 8.210 nan 0.000 0.485 43 T N 2.383 116.905 114.554 -0.053 0.000 2.887 43 T HA 0.443 4.825 4.350 0.053 0.000 0.292 43 T C -0.508 174.172 174.700 -0.033 0.000 1.087 43 T CA -0.811 61.259 62.100 -0.049 0.000 1.009 43 T CB 2.093 70.927 68.868 -0.055 0.000 1.203 43 T HN 0.245 nan 8.240 nan 0.000 0.518 44 V N 1.530 121.427 119.914 -0.028 0.000 2.304 44 V HA 0.639 4.790 4.120 0.053 0.000 0.262 44 V C 0.514 176.596 176.094 -0.020 0.000 1.061 44 V CA 1.167 63.455 62.300 -0.020 0.000 0.872 44 V CB -0.716 31.097 31.823 -0.016 0.000 1.077 44 V HN 1.800 nan 8.190 nan 0.000 0.480 45 G N 6.786 115.574 108.800 -0.019 0.000 2.712 45 G HA2 -0.126 3.865 3.960 0.053 0.000 0.686 45 G HA3 -0.126 3.865 3.960 0.053 0.000 0.686 45 G C -1.949 172.937 174.900 -0.023 0.000 1.321 45 G CA -0.307 44.782 45.100 -0.018 0.000 0.813 45 G HN 0.552 nan 8.290 nan 0.000 0.599 46 P HA -0.079 nan 4.420 nan 0.000 0.215 46 P C 1.443 178.727 177.300 -0.027 0.000 1.157 46 P CA 1.589 64.675 63.100 -0.023 0.000 0.874 46 P CB 0.013 31.701 31.700 -0.019 0.000 0.790 47 R N -0.686 119.799 120.500 -0.024 0.000 2.609 47 R HA 0.356 4.728 4.340 0.053 0.000 0.326 47 R C 0.898 177.182 176.300 -0.026 0.000 1.090 47 R CA -0.283 55.802 56.100 -0.025 0.000 1.072 47 R CB 0.399 30.686 30.300 -0.020 0.000 1.330 47 R HN 0.152 nan 8.270 nan 0.000 0.572 48 G N 1.546 110.329 108.800 -0.028 0.000 2.511 48 G HA2 0.440 4.432 3.960 0.053 0.000 0.316 48 G HA3 0.440 4.432 3.960 0.053 0.000 0.316 48 G C -2.522 172.356 174.900 -0.036 0.000 1.210 48 G CA -1.230 43.853 45.100 -0.028 0.000 0.969 48 G HN -0.103 nan 8.290 nan 0.000 0.492 49 P HA 0.253 nan 4.420 nan 0.000 0.274 49 P C -0.391 176.878 177.300 -0.051 0.000 1.256 49 P CA -0.649 62.428 63.100 -0.040 0.000 0.795 49 P CB 0.657 32.340 31.700 -0.027 0.000 1.038 50 L N 1.573 122.757 121.223 -0.066 0.000 2.371 50 L HA 0.246 4.618 4.340 0.053 0.000 0.272 50 L C -0.858 175.982 176.870 -0.050 0.000 1.124 50 L CA 0.134 54.922 54.840 -0.088 0.000 0.816 50 L CB -0.263 41.709 42.059 -0.144 0.000 1.129 50 L HN 0.092 nan 8.230 nan 0.000 0.448 51 L N 5.468 126.666 121.223 -0.041 0.000 2.360 51 L HA 0.279 4.650 4.340 0.053 0.000 0.271 51 L C 1.193 178.073 176.870 0.015 0.000 1.057 51 L CA -0.318 54.516 54.840 -0.010 0.000 0.803 51 L CB 1.586 43.640 42.059 -0.007 0.000 1.207 51 L HN 0.537 nan 8.230 nan 0.000 0.445 52 V N 1.558 121.490 119.914 0.029 0.000 2.871 52 V HA -0.146 4.006 4.120 0.053 0.000 0.256 52 V C 2.147 178.273 176.094 0.054 0.000 1.082 52 V CA 1.081 63.412 62.300 0.052 0.000 1.105 52 V CB -0.381 31.467 31.823 0.041 0.000 0.713 52 V HN 0.784 nan 8.190 nan 0.000 0.473 53 Q N -0.360 119.462 119.800 0.037 0.000 2.364 53 Q HA -0.166 4.205 4.340 0.053 0.000 0.209 53 Q C 0.870 176.898 176.000 0.047 0.000 0.977 53 Q CA 0.831 56.654 55.803 0.034 0.000 0.885 53 Q CB -0.132 28.619 28.738 0.021 0.000 0.941 53 Q HN 0.481 nan 8.270 nan 0.000 0.464 54 D N 0.650 121.087 120.400 0.061 0.000 2.498 54 D HA -0.001 4.670 4.640 0.053 0.000 0.229 54 D C 1.008 177.393 176.300 0.141 0.000 1.188 54 D CA -0.152 53.902 54.000 0.090 0.000 1.028 54 D CB 0.743 41.590 40.800 0.077 0.000 1.087 54 D HN 0.048 nan 8.370 nan 0.000 0.510 55 V N 1.297 121.266 119.914 0.093 0.000 2.719 55 V HA -0.117 4.034 4.120 0.053 0.000 0.252 55 V C 2.116 178.252 176.094 0.069 0.000 1.065 55 V CA 0.580 62.925 62.300 0.076 0.000 1.086 55 V CB -0.517 31.333 31.823 0.045 0.000 0.700 55 V HN 0.251 nan 8.190 nan 0.000 0.467 56 V N 0.462 120.424 119.914 0.079 0.000 2.282 56 V HA -0.269 3.883 4.120 0.053 0.000 0.249 56 V C 2.347 178.492 176.094 0.084 0.000 1.057 56 V CA 2.880 65.220 62.300 0.066 0.000 1.032 56 V CB -1.037 30.828 31.823 0.070 0.000 0.645 56 V HN 0.644 nan 8.190 nan 0.000 0.447 57 F N 1.603 121.551 119.950 -0.002 0.000 2.031 57 F HA -0.219 4.340 4.527 0.053 0.000 0.295 57 F C 2.530 178.335 175.800 0.008 0.000 1.133 57 F CA 2.476 60.473 58.000 -0.004 0.000 1.188 57 F CB -1.018 37.977 39.000 -0.008 0.000 0.974 57 F HN 0.138 nan 8.300 nan 0.000 0.473 58 T N -0.071 114.383 114.554 -0.166 0.000 2.665 58 T HA -0.301 4.080 4.350 0.053 0.000 0.268 58 T C 1.507 176.078 174.700 -0.215 0.000 1.035 58 T CA 1.875 63.818 62.100 -0.262 0.000 1.151 58 T CB -0.755 68.104 68.868 -0.016 0.000 0.862 58 T HN 0.431 nan 8.240 nan 0.000 0.438 59 D N 0.739 121.079 120.400 -0.100 0.000 2.126 59 D HA -0.172 4.499 4.640 0.053 0.000 0.190 59 D C 2.172 178.434 176.300 -0.063 0.000 1.001 59 D CA 1.746 55.715 54.000 -0.052 0.000 0.841 59 D CB -0.160 40.627 40.800 -0.021 0.000 0.949 59 D HN 0.585 nan 8.370 nan 0.000 0.446 60 E N -1.265 118.866 120.200 -0.114 0.000 2.047 60 E HA -0.198 4.183 4.350 0.053 0.000 0.191 60 E C 2.046 178.585 176.600 -0.102 0.000 0.987 60 E CA 0.803 57.148 56.400 -0.092 0.000 0.799 60 E CB -0.160 29.480 29.700 -0.099 0.000 0.752 60 E HN 0.215 nan 8.360 nan 0.000 0.449 61 M N 0.838 120.240 119.600 -0.330 0.000 2.108 61 M HA -0.102 4.410 4.480 0.053 0.000 0.261 61 M C 2.038 178.296 176.300 -0.069 0.000 1.066 61 M CA 1.906 57.029 55.300 -0.295 0.000 1.107 61 M CB -0.393 31.762 32.600 -0.741 0.000 1.356 61 M HN 0.215 nan 8.290 nan 0.000 0.406 62 A N -1.334 121.424 122.820 -0.103 0.000 1.940 62 A HA -0.244 4.107 4.320 0.053 0.000 0.219 62 A C 2.311 179.894 177.584 -0.001 0.000 1.176 62 A CA 2.018 54.032 52.037 -0.039 0.000 0.631 62 A CB -1.246 17.731 19.000 -0.038 0.000 0.814 62 A HN 0.726 nan 8.150 nan 0.000 0.446 63 H N -1.950 117.102 119.070 -0.029 0.000 2.363 63 H HA -0.112 4.476 4.556 0.053 0.000 0.301 63 H C 1.935 177.261 175.328 -0.003 0.000 1.074 63 H CA 1.853 57.889 56.048 -0.021 0.000 1.354 63 H CB -0.338 29.412 29.762 -0.020 0.000 1.397 63 H HN 0.503 nan 8.280 nan 0.000 0.516 64 F N 2.276 122.237 119.950 0.019 0.000 2.126 64 F HA -0.201 4.358 4.527 0.053 0.000 0.299 64 F C 1.671 177.424 175.800 -0.078 0.000 1.096 64 F CA 1.689 59.672 58.000 -0.027 0.000 1.255 64 F CB -0.307 38.668 39.000 -0.041 0.000 0.997 64 F HN 0.069 nan 8.300 nan 0.000 0.479 65 D N 0.212 120.585 120.400 -0.046 0.000 2.384 65 D HA -0.090 4.582 4.640 0.053 0.000 0.222 65 D C 1.314 177.482 176.300 -0.220 0.000 0.976 65 D CA 0.913 54.826 54.000 -0.145 0.000 0.915 65 D CB -0.212 40.572 40.800 -0.027 0.000 0.896 65 D HN 0.443 nan 8.370 nan 0.000 0.523 66 R N -0.283 120.055 120.500 -0.270 0.000 2.629 66 R HA 0.199 4.571 4.340 0.053 0.000 0.408 66 R C 1.008 177.119 176.300 -0.314 0.000 1.057 66 R CA -0.127 55.812 56.100 -0.268 0.000 1.119 66 R CB 0.622 30.764 30.300 -0.263 0.000 1.403 66 R HN 0.099 nan 8.270 nan 0.000 0.576 67 E N 0.967 120.955 120.200 -0.354 0.000 2.153 67 E HA -0.067 4.314 4.350 0.053 0.000 0.194 67 E C 0.357 176.804 176.600 -0.255 0.000 0.988 67 E CA 0.881 57.079 56.400 -0.337 0.000 0.811 67 E CB 0.252 29.741 29.700 -0.352 0.000 0.746 67 E HN 0.112 nan 8.360 nan 0.000 0.466 68 R N 1.063 121.453 120.500 -0.184 0.000 2.500 68 R HA 0.432 4.804 4.340 0.053 0.000 0.275 68 R C 0.508 176.806 176.300 -0.002 0.000 1.051 68 R CA -0.283 55.780 56.100 -0.062 0.000 1.088 68 R CB 0.723 30.980 30.300 -0.072 0.000 1.063 68 R HN 0.124 nan 8.270 nan 0.000 0.511 69 I N -1.848 118.767 120.570 0.075 0.000 2.969 69 I HA 0.535 4.736 4.170 0.053 0.000 0.307 69 I C -2.467 173.666 176.117 0.027 0.000 1.149 69 I CA -2.976 58.350 61.300 0.044 0.000 1.008 69 I CB 2.108 40.159 38.000 0.085 0.000 1.232 69 I HN 0.229 nan 8.210 nan 0.000 0.435 70 P HA 0.089 nan 4.420 nan 0.000 0.264 70 P C -0.898 176.420 177.300 0.029 0.000 1.193 70 P CA 0.036 63.137 63.100 0.002 0.000 0.763 70 P CB 0.404 32.085 31.700 -0.032 0.000 0.810 71 E N 2.845 123.077 120.200 0.053 0.000 2.392 71 E HA 0.172 4.553 4.350 0.053 0.000 0.259 71 E C -0.443 176.197 176.600 0.066 0.000 1.108 71 E CA -0.866 55.575 56.400 0.069 0.000 0.916 71 E CB 0.569 30.315 29.700 0.077 0.000 0.989 71 E HN 0.266 nan 8.360 nan 0.000 0.432 72 R N 0.948 121.495 120.500 0.078 0.000 2.583 72 R HA -0.070 4.302 4.340 0.053 0.000 0.274 72 R C 1.079 177.421 176.300 0.071 0.000 0.998 72 R CA 0.091 56.237 56.100 0.077 0.000 1.081 72 R CB 0.428 30.798 30.300 0.117 0.000 0.940 72 R HN 0.558 nan 8.270 nan 0.000 0.413 73 V N 3.975 123.917 119.914 0.046 0.000 2.546 73 V HA -0.156 3.995 4.120 0.053 0.000 0.254 73 V C 0.637 176.762 176.094 0.051 0.000 1.076 73 V CA 1.999 64.321 62.300 0.038 0.000 1.087 73 V CB 0.027 31.856 31.823 0.009 0.000 0.674 73 V HN 0.563 nan 8.190 nan 0.000 0.470 74 V N -5.136 114.842 119.914 0.107 0.000 3.188 74 V HA 0.557 4.709 4.120 0.053 0.000 0.305 74 V C 0.189 176.458 176.094 0.292 0.000 1.232 74 V CA -0.587 61.813 62.300 0.167 0.000 1.043 74 V CB 1.498 33.487 31.823 0.275 0.000 1.068 74 V HN 0.421 nan 8.190 nan 0.000 0.439 75 H N 0.233 119.362 119.070 0.097 0.000 2.791 75 H HA -0.230 4.357 4.556 0.052 0.000 0.302 75 H C 1.531 176.923 175.328 0.107 0.000 1.198 75 H CA 0.775 56.894 56.048 0.117 0.000 1.145 75 H CB -1.069 28.775 29.762 0.137 0.000 1.385 75 H HN 1.236 nan 8.280 nan 0.000 0.409 76 A N 0.356 123.274 122.820 0.162 0.000 1.933 76 A HA -0.108 4.244 4.320 0.053 0.000 0.218 76 A C 1.561 179.238 177.584 0.155 0.000 1.175 76 A CA 1.048 53.169 52.037 0.140 0.000 0.628 76 A CB 0.148 19.204 19.000 0.094 0.000 0.814 76 A HN 0.087 nan 8.150 nan 0.000 0.444 77 K N 0.815 121.300 120.400 0.142 0.000 2.276 77 K HA 0.507 4.859 4.320 0.053 0.000 0.285 77 K C -0.075 176.649 176.600 0.208 0.000 1.062 77 K CA 0.581 56.964 56.287 0.159 0.000 0.918 77 K CB 0.521 33.093 32.500 0.120 0.000 1.055 77 K HN 0.395 nan 8.250 nan 0.000 0.477 78 G N 0.690 109.643 108.800 0.255 0.000 2.645 78 G HA2 0.727 4.718 3.960 0.053 0.000 0.292 78 G HA3 0.727 4.718 3.960 0.053 0.000 0.292 78 G C -1.824 173.283 174.900 0.344 0.000 1.415 78 G CA -0.454 44.805 45.100 0.265 0.000 0.785 78 G HN 0.590 nan 8.290 nan 0.000 0.483 79 A N -1.372 121.609 122.820 0.269 0.000 2.475 79 A HA 0.983 5.334 4.320 0.053 0.000 0.301 79 A C -0.058 177.605 177.584 0.132 0.000 1.059 79 A CA 0.015 52.246 52.037 0.323 0.000 0.710 79 A CB 1.889 21.142 19.000 0.422 0.000 1.288 79 A HN 2.036 nan 8.150 nan 0.000 0.408 80 G N -0.832 108.013 108.800 0.076 0.000 2.605 80 G HA2 0.942 4.934 3.960 0.053 0.000 0.296 80 G HA3 0.942 4.934 3.960 0.053 0.000 0.296 80 G C -0.625 174.176 174.900 -0.165 0.000 1.304 80 G CA -0.019 44.988 45.100 -0.155 0.000 0.941 80 G HN 2.054 nan 8.290 nan 0.000 0.475 81 A N -0.625 121.920 122.820 -0.459 0.000 2.564 81 A HA 0.876 5.227 4.320 0.053 0.000 0.291 81 A C -1.935 175.158 177.584 -0.818 0.000 1.102 81 A CA -0.723 51.076 52.037 -0.397 0.000 0.660 81 A CB 0.817 19.790 19.000 -0.044 0.000 1.283 81 A HN 0.816 nan 8.150 nan 0.000 0.430 82 F N -1.191 118.762 119.950 0.005 0.000 2.664 82 F HA 0.884 5.443 4.527 0.053 0.000 0.329 82 F C 0.988 176.775 175.800 -0.021 0.000 1.090 82 F CA 0.399 58.397 58.000 -0.004 0.000 0.978 82 F CB 2.234 41.241 39.000 0.013 0.000 1.378 82 F HN 1.271 nan 8.300 nan 0.000 0.495 83 G N -0.264 108.656 108.800 0.200 0.000 2.609 83 G HA2 0.417 4.408 3.960 0.053 0.000 0.082 83 G HA3 0.417 4.408 3.960 0.053 0.000 0.082 83 G C -2.025 172.986 174.900 0.185 0.000 1.075 83 G CA 0.051 45.207 45.100 0.093 0.000 1.172 83 G HN 1.003 nan 8.290 nan 0.000 0.532 84 Y N -1.651 118.687 120.300 0.062 0.000 2.725 84 Y HA 0.831 5.413 4.550 0.053 0.000 0.333 84 Y C -1.897 174.081 175.900 0.129 0.000 1.242 84 Y CA -2.185 55.963 58.100 0.081 0.000 1.059 84 Y CB 1.404 39.902 38.460 0.063 0.000 1.306 84 Y HN 0.990 nan 8.280 nan 0.000 0.454 85 F N 1.551 121.657 119.950 0.260 0.000 2.529 85 F HA 0.656 5.214 4.527 0.052 0.000 0.320 85 F C -1.098 174.883 175.800 0.302 0.000 1.118 85 F CA -0.754 57.349 58.000 0.173 0.000 0.915 85 F CB 2.035 41.115 39.000 0.133 0.000 1.161 85 F HN 0.758 nan 8.300 nan 0.000 0.445 86 E N 5.140 125.029 120.200 -0.517 0.000 2.210 86 E HA 0.537 4.919 4.350 0.053 0.000 0.266 86 E C -1.636 174.516 176.600 -0.746 0.000 0.883 86 E CA -0.912 55.230 56.400 -0.431 0.000 0.761 86 E CB 2.076 31.768 29.700 -0.013 0.000 1.156 86 E HN 0.558 nan 8.360 nan 0.000 0.412 87 V N 3.824 123.422 119.914 -0.526 0.000 2.530 87 V HA 0.115 4.266 4.120 0.053 0.000 0.282 87 V C 1.157 177.178 176.094 -0.121 0.000 1.048 87 V CA 0.525 62.661 62.300 -0.273 0.000 0.997 87 V CB 1.101 32.870 31.823 -0.091 0.000 0.987 87 V HN 0.973 nan 8.190 nan 0.000 0.477 88 T N -0.103 114.440 114.554 -0.017 0.000 2.958 88 T HA 0.256 4.638 4.350 0.053 0.000 0.256 88 T C 0.479 175.057 174.700 -0.204 0.000 0.983 88 T CA 0.102 62.173 62.100 -0.048 0.000 0.924 88 T CB 0.167 69.070 68.868 0.060 0.000 1.136 88 T HN 0.645 nan 8.240 nan 0.000 0.506 89 H N 0.742 119.833 119.070 0.035 0.000 2.821 89 H HA 0.508 5.097 4.556 0.054 0.000 0.373 89 H C -1.534 173.829 175.328 0.059 0.000 1.165 89 H CA -0.821 55.257 56.048 0.049 0.000 1.154 89 H CB 2.266 32.062 29.762 0.057 0.000 1.765 89 H HN 0.126 nan 8.280 nan 0.000 0.549 90 D N 2.342 122.835 120.400 0.154 0.000 2.313 90 D HA 0.148 4.819 4.640 0.053 0.000 0.239 90 D C 0.585 176.936 176.300 0.084 0.000 1.142 90 D CA -0.438 53.625 54.000 0.104 0.000 0.847 90 D CB 0.378 41.217 40.800 0.065 0.000 1.082 90 D HN 0.587 nan 8.370 nan 0.000 0.480 91 I N 0.813 121.422 120.570 0.064 0.000 3.817 91 I HA 0.193 4.394 4.170 0.053 0.000 0.325 91 I C 1.213 177.325 176.117 -0.009 0.000 1.550 91 I CA -0.461 60.859 61.300 0.032 0.000 1.100 91 I CB 0.229 38.282 38.000 0.087 0.000 1.216 91 I HN 0.218 nan 8.210 nan 0.000 0.481 92 T N -1.022 113.538 114.554 0.010 0.000 2.996 92 T HA -0.155 4.226 4.350 0.053 0.000 0.271 92 T C 1.580 176.246 174.700 -0.056 0.000 1.126 92 T CA 1.534 63.649 62.100 0.026 0.000 1.103 92 T CB -0.463 68.429 68.868 0.040 0.000 0.870 92 T HN 0.739 nan 8.240 nan 0.000 0.528 93 K N -0.119 120.159 120.400 -0.204 0.000 2.296 93 K HA -0.018 4.334 4.320 0.053 0.000 0.200 93 K C 1.451 177.866 176.600 -0.308 0.000 1.048 93 K CA 0.844 56.941 56.287 -0.317 0.000 0.966 93 K CB -0.375 31.824 32.500 -0.501 0.000 0.754 93 K HN 0.514 nan 8.250 nan 0.000 0.466 94 Y N 0.549 120.857 120.300 0.014 0.000 2.500 94 Y HA 0.174 4.757 4.550 0.055 0.000 0.284 94 Y C 1.056 176.966 175.900 0.017 0.000 1.118 94 Y CA -0.430 57.675 58.100 0.008 0.000 1.241 94 Y CB 1.005 39.467 38.460 0.004 0.000 1.171 94 Y HN -0.009 nan 8.280 nan 0.000 0.540 95 S N 0.251 116.058 115.700 0.179 0.000 2.547 95 S HA 0.256 4.757 4.470 0.053 0.000 0.281 95 S C 0.020 174.714 174.600 0.157 0.000 1.118 95 S CA -0.917 57.387 58.200 0.173 0.000 0.947 95 S CB 1.160 64.525 63.200 0.275 0.000 1.053 95 S HN 0.373 nan 8.310 nan 0.000 0.482 96 K N 2.770 123.221 120.400 0.085 0.000 2.404 96 K HA 0.457 4.809 4.320 0.053 0.000 0.194 96 K C 0.637 177.244 176.600 0.011 0.000 1.023 96 K CA 0.061 56.377 56.287 0.049 0.000 1.094 96 K CB 0.051 32.560 32.500 0.016 0.000 0.841 96 K HN 0.530 nan 8.250 nan 0.000 0.523 97 A N 2.370 125.180 122.820 -0.016 0.000 2.566 97 A HA -0.011 4.340 4.320 0.053 0.000 0.245 97 A C 0.585 178.029 177.584 -0.232 0.000 1.056 97 A CA -0.028 51.886 52.037 -0.205 0.000 0.757 97 A CB 0.179 18.920 19.000 -0.433 0.000 0.979 97 A HN 0.412 nan 8.150 nan 0.000 0.508 98 K N 1.797 122.068 120.400 -0.215 0.000 2.286 98 K HA -0.153 4.198 4.320 0.053 0.000 0.203 98 K C 1.564 178.041 176.600 -0.205 0.000 1.045 98 K CA 1.532 57.728 56.287 -0.152 0.000 0.935 98 K CB -0.415 32.018 32.500 -0.112 0.000 0.737 98 K HN 0.692 nan 8.250 nan 0.000 0.460 99 V N -0.169 119.484 119.914 -0.436 0.000 2.720 99 V HA -0.172 3.980 4.120 0.053 0.000 0.256 99 V C 1.289 177.219 176.094 -0.273 0.000 1.082 99 V CA 1.447 63.477 62.300 -0.451 0.000 1.101 99 V CB -0.631 30.687 31.823 -0.841 0.000 0.693 99 V HN 0.155 nan 8.190 nan 0.000 0.479 100 F N 0.684 120.637 119.950 0.004 0.000 2.682 100 F HA 0.249 4.808 4.527 0.054 0.000 0.308 100 F C 2.069 177.876 175.800 0.011 0.000 1.093 100 F CA -0.631 57.397 58.000 0.047 0.000 1.244 100 F CB -0.689 38.351 39.000 0.067 0.000 1.052 100 F HN 0.280 nan 8.300 nan 0.000 0.573 101 E N 1.713 121.980 120.200 0.111 0.000 2.273 101 E HA -0.227 4.155 4.350 0.053 0.000 0.198 101 E C -0.118 176.588 176.600 0.177 0.000 1.002 101 E CA 1.777 58.247 56.400 0.117 0.000 0.828 101 E CB -0.732 29.023 29.700 0.091 0.000 0.747 101 E HN 0.618 nan 8.360 nan 0.000 0.491 102 H N -2.314 116.804 119.070 0.081 0.000 3.123 102 H HA 0.371 4.959 4.556 0.053 0.000 0.346 102 H C -1.015 174.337 175.328 0.040 0.000 1.138 102 H CA -0.926 55.152 56.048 0.050 0.000 1.273 102 H CB 0.077 29.852 29.762 0.022 0.000 1.926 102 H HN -0.025 nan 8.280 nan 0.000 0.524 103 I N 3.184 123.840 120.570 0.145 0.000 2.826 103 I HA 0.170 4.371 4.170 0.053 0.000 0.295 103 I C 1.446 177.637 176.117 0.122 0.000 1.213 103 I CA 2.000 63.338 61.300 0.063 0.000 1.436 103 I CB 0.338 38.359 38.000 0.036 0.000 1.348 103 I HN 1.147 nan 8.210 nan 0.000 0.570 104 G N 4.625 113.416 108.800 -0.013 0.000 2.195 104 G HA2 -0.301 3.691 3.960 0.053 0.000 0.246 104 G HA3 -0.301 3.691 3.960 0.053 0.000 0.246 104 G C 0.406 175.272 174.900 -0.057 0.000 0.984 104 G CA 0.025 45.132 45.100 0.011 0.000 0.633 104 G HN 0.634 nan 8.290 nan 0.000 0.525 105 K N 1.445 121.618 120.400 -0.378 0.000 2.383 105 K HA 0.411 4.763 4.320 0.053 0.000 0.286 105 K C 0.211 176.693 176.600 -0.197 0.000 1.051 105 K CA 0.032 56.032 56.287 -0.478 0.000 0.974 105 K CB 0.184 32.145 32.500 -0.898 0.000 0.968 105 K HN 0.234 nan 8.250 nan 0.000 0.475 106 K N 2.978 123.323 120.400 -0.091 0.000 2.206 106 K HA 0.271 4.623 4.320 0.053 0.000 0.264 106 K C -0.941 175.697 176.600 0.063 0.000 0.967 106 K CA -0.709 55.557 56.287 -0.035 0.000 0.844 106 K CB 2.040 34.447 32.500 -0.154 0.000 1.099 106 K HN 0.523 nan 8.250 nan 0.000 0.441 107 T N 3.748 118.422 114.554 0.201 0.000 2.848 107 T HA 0.336 4.718 4.350 0.053 0.000 0.285 107 T C -2.671 172.193 174.700 0.273 0.000 0.995 107 T CA -1.793 60.445 62.100 0.230 0.000 0.970 107 T CB 1.893 70.949 68.868 0.314 0.000 0.976 107 T HN 0.246 nan 8.240 nan 0.000 0.441 108 P HA 0.400 nan 4.420 nan 0.000 0.271 108 P C -0.603 176.890 177.300 0.321 0.000 1.216 108 P CA -0.429 62.843 63.100 0.287 0.000 0.776 108 P CB 0.375 32.233 31.700 0.262 0.000 0.881 109 I N -1.281 119.427 120.570 0.230 0.000 3.145 109 I HA 0.937 5.139 4.170 0.053 0.000 0.313 109 I C -1.427 174.800 176.117 0.183 0.000 1.122 109 I CA -1.592 59.702 61.300 -0.011 0.000 0.987 109 I CB 2.560 40.315 38.000 -0.409 0.000 1.236 109 I HN 0.257 nan 8.210 nan 0.000 0.453 110 A N 3.025 125.844 122.820 -0.002 0.000 2.398 110 A HA 0.815 5.166 4.320 0.053 0.000 0.301 110 A C -1.268 176.209 177.584 -0.179 0.000 1.041 110 A CA -0.554 51.511 52.037 0.046 0.000 0.711 110 A CB 1.718 20.893 19.000 0.292 0.000 1.240 110 A HN 0.567 nan 8.150 nan 0.000 0.420 111 V N 1.869 121.557 119.914 -0.376 0.000 2.735 111 V HA 0.713 4.864 4.120 0.053 0.000 0.310 111 V C -0.065 175.691 176.094 -0.563 0.000 1.061 111 V CA -0.690 61.314 62.300 -0.494 0.000 0.913 111 V CB 2.056 33.487 31.823 -0.654 0.000 1.005 111 V HN 0.950 nan 8.190 nan 0.000 0.428 112 R N 2.664 122.798 120.500 -0.610 0.000 2.502 112 R HA 0.620 4.992 4.340 0.053 0.000 0.300 112 R C -1.874 174.041 176.300 -0.642 0.000 0.984 112 R CA -0.418 55.403 56.100 -0.465 0.000 0.882 112 R CB 1.334 31.603 30.300 -0.052 0.000 1.180 112 R HN 0.578 nan 8.270 nan 0.000 0.444 113 F N 1.900 121.610 119.950 -0.401 0.000 2.432 113 F HA 0.565 5.123 4.527 0.052 0.000 0.329 113 F C 0.530 176.159 175.800 -0.286 0.000 1.076 113 F CA -0.198 57.464 58.000 -0.563 0.000 1.018 113 F CB 2.155 40.343 39.000 -1.353 0.000 1.201 113 F HN 0.609 nan 8.300 nan 0.000 0.489 114 S N -0.896 114.886 115.700 0.136 0.000 2.611 114 S HA 0.629 5.131 4.470 0.053 0.000 0.268 114 S C -0.626 174.126 174.600 0.253 0.000 1.156 114 S CA -0.795 57.551 58.200 0.244 0.000 0.817 114 S CB 1.295 64.678 63.200 0.306 0.000 1.122 114 S HN 0.707 nan 8.310 nan 0.000 0.466 115 T N -1.173 113.479 114.554 0.163 0.000 2.946 115 T HA 0.745 5.126 4.350 0.053 0.000 0.295 115 T C 0.819 175.415 174.700 -0.173 0.000 1.143 115 T CA 0.098 62.231 62.100 0.056 0.000 0.944 115 T CB 0.134 69.037 68.868 0.059 0.000 1.800 115 T HN 0.812 nan 8.240 nan 0.000 0.590 116 V N -0.610 119.186 119.914 -0.196 0.000 3.279 116 V HA 0.360 4.512 4.120 0.053 0.000 0.213 116 V C 2.724 178.713 176.094 -0.175 0.000 1.335 116 V CA 0.511 62.603 62.300 -0.346 0.000 1.317 116 V CB -0.907 30.741 31.823 -0.292 0.000 1.209 116 V HN 0.973 nan 8.190 nan 0.000 0.525 117 A N 0.944 123.675 122.820 -0.149 0.000 1.840 117 A HA 0.251 4.603 4.320 0.053 0.000 0.214 117 A C 1.674 179.194 177.584 -0.107 0.000 1.198 117 A CA 1.307 53.249 52.037 -0.159 0.000 0.608 117 A CB -1.318 17.567 19.000 -0.193 0.000 0.839 117 A HN 0.661 nan 8.150 nan 0.000 0.443 118 G N 0.084 108.839 108.800 -0.075 0.000 2.568 118 G HA2 0.339 4.331 3.960 0.053 0.000 0.231 118 G HA3 0.339 4.331 3.960 0.053 0.000 0.231 118 G C -0.224 174.666 174.900 -0.018 0.000 1.261 118 G CA -0.025 45.048 45.100 -0.045 0.000 0.855 118 G HN 0.517 nan 8.290 nan 0.000 0.576 119 E N -0.162 120.032 120.200 -0.010 0.000 2.330 119 E HA 0.407 4.788 4.350 0.053 0.000 0.256 119 E C 0.462 177.084 176.600 0.037 0.000 1.146 119 E CA -0.419 55.990 56.400 0.016 0.000 0.945 119 E CB 0.608 30.316 29.700 0.014 0.000 1.182 119 E HN 0.343 nan 8.360 nan 0.000 0.480 120 S N 0.440 116.172 115.700 0.053 0.000 2.546 120 S HA 0.347 4.849 4.470 0.053 0.000 0.290 120 S C 0.978 175.602 174.600 0.040 0.000 1.262 120 S CA 0.680 58.918 58.200 0.063 0.000 1.083 120 S CB 0.015 63.260 63.200 0.075 0.000 0.859 120 S HN 0.786 nan 8.310 nan 0.000 0.495 121 G N 2.557 111.378 108.800 0.034 0.000 2.391 121 G HA2 -0.259 3.733 3.960 0.053 0.000 0.204 121 G HA3 -0.259 3.733 3.960 0.053 0.000 0.204 121 G C 0.339 175.251 174.900 0.020 0.000 1.012 121 G CA -0.102 45.010 45.100 0.021 0.000 0.651 121 G HN 1.107 nan 8.290 nan 0.000 0.494 122 S N 0.962 116.675 115.700 0.023 0.000 2.587 122 S HA 0.690 5.192 4.470 0.053 0.000 0.260 122 S C 0.798 175.414 174.600 0.028 0.000 1.353 122 S CA 0.677 58.887 58.200 0.017 0.000 0.995 122 S CB 1.408 64.613 63.200 0.008 0.000 0.912 122 S HN 1.968 nan 8.310 nan 0.000 0.568 123 A N 0.582 123.415 122.820 0.022 0.000 2.332 123 A HA 0.393 4.744 4.320 0.053 0.000 0.258 123 A C 0.678 178.288 177.584 0.043 0.000 1.087 123 A CA -0.511 51.544 52.037 0.029 0.000 0.802 123 A CB -0.093 18.915 19.000 0.014 0.000 1.042 123 A HN 0.879 nan 8.150 nan 0.000 0.489 124 D N 0.178 120.614 120.400 0.060 0.000 2.149 124 D HA -0.032 4.640 4.640 0.053 0.000 0.206 124 D C 1.317 177.642 176.300 0.041 0.000 0.967 124 D CA 2.105 56.152 54.000 0.078 0.000 0.848 124 D CB -0.360 40.503 40.800 0.105 0.000 0.998 124 D HN 0.667 nan 8.370 nan 0.000 0.474 125 T N 0.360 114.915 114.554 0.002 0.000 4.475 125 T HA 0.364 4.746 4.350 0.053 0.000 0.254 125 T C 0.281 174.959 174.700 -0.037 0.000 1.160 125 T CA -0.557 61.514 62.100 -0.048 0.000 1.091 125 T CB -0.993 67.790 68.868 -0.142 0.000 1.377 125 T HN -0.063 nan 8.240 nan 0.000 1.057 126 V N -0.603 119.302 119.914 -0.015 0.000 3.040 126 V HA 0.647 4.799 4.120 0.053 0.000 0.312 126 V C 0.110 176.187 176.094 -0.028 0.000 1.115 126 V CA -1.919 60.369 62.300 -0.020 0.000 0.998 126 V CB 1.842 33.657 31.823 -0.013 0.000 1.042 126 V HN 0.613 nan 8.190 nan 0.000 0.433 127 R N 1.633 122.100 120.500 -0.054 0.000 2.449 127 R HA 0.487 4.859 4.340 0.053 0.000 0.296 127 R C -1.035 175.216 176.300 -0.081 0.000 1.047 127 R CA 0.541 56.581 56.100 -0.100 0.000 1.018 127 R CB 0.009 30.192 30.300 -0.195 0.000 0.962 127 R HN 1.015 nan 8.270 nan 0.000 0.428 128 D N 3.566 123.946 120.400 -0.034 0.000 2.983 128 D HA 0.169 4.841 4.640 0.053 0.000 0.269 128 D C -2.852 173.511 176.300 0.106 0.000 1.121 128 D CA -0.728 53.290 54.000 0.030 0.000 0.724 128 D CB 1.657 42.465 40.800 0.012 0.000 1.381 128 D HN 0.260 nan 8.370 nan 0.000 0.442 129 P HA 0.358 nan 4.420 nan 0.000 0.274 129 P C -0.745 176.697 177.300 0.237 0.000 1.256 129 P CA -0.531 62.724 63.100 0.259 0.000 0.795 129 P CB 0.680 32.594 31.700 0.357 0.000 1.038 130 R N 0.104 120.779 120.500 0.293 0.000 2.534 130 R HA 0.495 4.867 4.340 0.053 0.000 0.301 130 R C 0.359 176.883 176.300 0.375 0.000 0.961 130 R CA -0.633 55.652 56.100 0.309 0.000 0.871 130 R CB 1.632 32.121 30.300 0.316 0.000 1.170 130 R HN 0.621 nan 8.270 nan 0.000 0.446 131 G N 1.593 110.645 108.800 0.419 0.000 2.403 131 G HA2 0.335 4.326 3.960 0.053 0.000 0.259 131 G HA3 0.335 4.326 3.960 0.053 0.000 0.259 131 G C -0.982 174.049 174.900 0.218 0.000 1.244 131 G CA -0.012 45.307 45.100 0.365 0.000 0.849 131 G HN 0.402 nan 8.290 nan 0.000 0.532 132 F N 2.749 122.664 119.950 -0.058 0.000 2.809 132 F HA 0.603 5.162 4.527 0.053 0.000 0.369 132 F C 0.155 175.725 175.800 -0.383 0.000 1.225 132 F CA -1.869 56.017 58.000 -0.190 0.000 1.201 132 F CB 0.748 39.744 39.000 -0.006 0.000 1.527 132 F HN 0.637 nan 8.300 nan 0.000 0.565 133 A N 3.737 126.331 122.820 -0.376 0.000 2.290 133 A HA 0.767 5.118 4.320 0.053 0.000 0.310 133 A C -1.155 175.896 177.584 -0.888 0.000 1.202 133 A CA -0.460 51.066 52.037 -0.853 0.000 0.837 133 A CB 0.868 18.876 19.000 -1.654 0.000 1.139 133 A HN 0.323 nan 8.150 nan 0.000 0.509 134 V N 2.848 122.326 119.914 -0.727 0.000 2.495 134 V HA 0.449 4.601 4.120 0.053 0.000 0.298 134 V C 0.049 175.832 176.094 -0.518 0.000 1.031 134 V CA -0.700 61.203 62.300 -0.661 0.000 0.871 134 V CB 1.635 32.933 31.823 -0.876 0.000 0.988 134 V HN 0.916 nan 8.190 nan 0.000 0.432 135 K N 4.093 124.260 120.400 -0.387 0.000 2.307 135 K HA 0.592 4.943 4.320 0.053 0.000 0.263 135 K C -1.704 174.526 176.600 -0.617 0.000 0.973 135 K CA -0.476 55.603 56.287 -0.347 0.000 0.846 135 K CB 0.899 33.223 32.500 -0.293 0.000 1.100 135 K HN 0.467 nan 8.250 nan 0.000 0.438 136 F N 4.172 123.837 119.950 -0.476 0.000 2.385 136 F HA 0.281 4.839 4.527 0.052 0.000 0.360 136 F C -0.530 175.097 175.800 -0.289 0.000 1.122 136 F CA -0.666 57.148 58.000 -0.310 0.000 1.090 136 F CB 0.735 39.619 39.000 -0.193 0.000 1.150 136 F HN 0.404 nan 8.300 nan 0.000 0.472 137 Y N 1.770 122.085 120.300 0.025 0.000 2.627 137 Y HA 0.298 4.880 4.550 0.053 0.000 0.347 137 Y C 0.971 176.791 175.900 -0.133 0.000 1.099 137 Y CA -0.791 57.231 58.100 -0.131 0.000 1.408 137 Y CB 0.012 38.248 38.460 -0.373 0.000 1.247 137 Y HN 0.584 nan 8.280 nan 0.000 0.506 138 T N -2.164 112.406 114.554 0.027 0.000 2.923 138 T HA 0.271 4.653 4.350 0.053 0.000 0.281 138 T C 0.923 175.586 174.700 -0.061 0.000 0.995 138 T CA -0.742 61.346 62.100 -0.020 0.000 0.985 138 T CB 1.293 70.129 68.868 -0.054 0.000 1.114 138 T HN 0.502 nan 8.240 nan 0.000 0.548 139 E N -0.087 120.075 120.200 -0.064 0.000 2.268 139 E HA 0.005 4.387 4.350 0.053 0.000 0.195 139 E C 0.674 177.236 176.600 -0.063 0.000 0.995 139 E CA 0.733 57.095 56.400 -0.062 0.000 0.836 139 E CB -0.015 29.656 29.700 -0.048 0.000 0.763 139 E HN 0.567 nan 8.360 nan 0.000 0.491 140 D N 0.046 120.401 120.400 -0.075 0.000 2.460 140 D HA 0.247 4.918 4.640 0.053 0.000 0.229 140 D C 0.120 176.379 176.300 -0.069 0.000 1.170 140 D CA 0.548 54.501 54.000 -0.078 0.000 0.827 140 D CB 0.113 40.850 40.800 -0.106 0.000 0.973 140 D HN 0.180 nan 8.370 nan 0.000 0.496 141 G N 0.636 109.403 108.800 -0.055 0.000 2.707 141 G HA2 -0.226 3.765 3.960 0.053 0.000 0.686 141 G HA3 -0.226 3.765 3.960 0.053 0.000 0.686 141 G C -0.304 174.583 174.900 -0.022 0.000 1.315 141 G CA -1.063 44.015 45.100 -0.037 0.000 0.832 141 G HN 0.137 nan 8.290 nan 0.000 0.573 142 N N -0.695 117.996 118.700 -0.014 0.000 2.508 142 N HA 0.452 5.224 4.740 0.053 0.000 0.264 142 N C -0.524 175.029 175.510 0.072 0.000 1.216 142 N CA 0.167 53.207 53.050 -0.018 0.000 0.943 142 N CB 0.920 39.352 38.487 -0.091 0.000 1.113 142 N HN 0.698 nan 8.380 nan 0.000 0.447 143 W N 2.415 123.629 121.300 -0.143 0.000 2.499 143 W HA 0.331 5.022 4.660 0.051 0.000 0.320 143 W C -1.489 174.988 176.519 -0.071 0.000 1.010 143 W CA -0.920 56.317 57.345 -0.180 0.000 1.267 143 W CB 0.582 29.813 29.460 -0.381 0.000 1.316 143 W HN 0.307 nan 8.180 nan 0.000 0.431 144 D N 6.105 126.401 120.400 -0.173 0.000 2.412 144 D HA 0.150 4.822 4.640 0.053 0.000 0.224 144 D C -0.740 175.243 176.300 -0.528 0.000 1.093 144 D CA -0.337 53.499 54.000 -0.272 0.000 0.850 144 D CB 1.668 42.450 40.800 -0.029 0.000 1.046 144 D HN 0.327 nan 8.370 nan 0.000 0.507 145 L N 4.291 125.042 121.223 -0.787 0.000 2.288 145 L HA 0.201 4.573 4.340 0.053 0.000 0.283 145 L C -0.773 175.809 176.870 -0.480 0.000 1.072 145 L CA -0.617 53.771 54.840 -0.754 0.000 0.862 145 L CB 0.878 42.314 42.059 -1.038 0.000 1.245 145 L HN 0.049 nan 8.230 nan 0.000 0.432 146 V N 6.014 125.723 119.914 -0.341 0.000 2.276 146 V HA 0.523 4.675 4.120 0.053 0.000 0.249 146 V C 1.098 177.091 176.094 -0.169 0.000 1.160 146 V CA -0.006 62.096 62.300 -0.331 0.000 1.042 146 V CB -0.296 31.310 31.823 -0.362 0.000 1.224 146 V HN 0.827 nan 8.190 nan 0.000 0.496 147 G N 3.281 112.003 108.800 -0.131 0.000 2.613 147 G HA2 0.595 4.587 3.960 0.053 0.000 0.303 147 G HA3 0.595 4.587 3.960 0.053 0.000 0.303 147 G C -0.677 174.260 174.900 0.062 0.000 1.312 147 G CA -0.602 44.493 45.100 -0.009 0.000 1.036 147 G HN 0.515 nan 8.290 nan 0.000 0.513 148 N N -0.897 117.864 118.700 0.101 0.000 2.405 148 N HA 0.210 4.982 4.740 0.053 0.000 0.285 148 N C 0.357 176.023 175.510 0.259 0.000 1.262 148 N CA -0.796 52.381 53.050 0.212 0.000 0.773 148 N CB 1.572 40.180 38.487 0.202 0.000 1.490 148 N HN 0.523 nan 8.380 nan 0.000 0.486 149 N N -1.052 117.852 118.700 0.340 0.000 2.421 149 N HA -0.027 4.745 4.740 0.053 0.000 0.201 149 N C -0.451 175.317 175.510 0.431 0.000 1.198 149 N CA 0.157 53.461 53.050 0.423 0.000 0.838 149 N CB 0.038 38.779 38.487 0.422 0.000 1.011 149 N HN 0.412 nan 8.380 nan 0.000 0.463 150 T N -0.144 114.486 114.554 0.126 0.000 2.916 150 T HA 0.364 4.746 4.350 0.053 0.000 0.305 150 T C -2.403 171.784 174.700 -0.855 0.000 1.119 150 T CA -1.691 60.053 62.100 -0.594 0.000 1.008 150 T CB 2.304 70.783 68.868 -0.648 0.000 1.129 150 T HN -0.187 nan 8.240 nan 0.000 0.480 151 P HA 0.163 nan 4.420 nan 0.000 0.227 151 P C 0.646 177.543 177.300 -0.672 0.000 1.161 151 P CA 0.439 62.892 63.100 -1.079 0.000 0.788 151 P CB 0.058 31.090 31.700 -1.114 0.000 0.822 152 I N -5.407 114.745 120.570 -0.696 0.000 3.436 152 I HA 0.676 4.877 4.170 0.053 0.000 0.296 152 I C -0.573 175.338 176.117 -0.344 0.000 1.143 152 I CA -1.516 59.471 61.300 -0.522 0.000 1.009 152 I CB 1.455 39.049 38.000 -0.677 0.000 1.301 152 I HN -0.274 nan 8.210 nan 0.000 0.503 153 F N -0.848 118.819 119.950 -0.472 0.000 2.685 153 F HA 0.454 5.012 4.527 0.052 0.000 0.315 153 F C -0.140 175.424 175.800 -0.392 0.000 1.126 153 F CA -0.750 57.009 58.000 -0.402 0.000 0.950 153 F CB 1.839 40.753 39.000 -0.143 0.000 1.360 153 F HN 0.378 nan 8.300 nan 0.000 0.469 154 F N 2.331 121.781 119.950 -0.832 0.000 2.293 154 F HA 0.057 4.618 4.527 0.057 0.000 0.300 154 F C 0.731 176.389 175.800 -0.238 0.000 1.086 154 F CA 0.823 58.455 58.000 -0.614 0.000 1.375 154 F CB -0.378 37.989 39.000 -1.055 0.000 1.045 154 F HN 0.133 nan 8.300 nan 0.000 0.516 155 I N -1.988 118.727 120.570 0.241 0.000 3.145 155 I HA 0.493 4.695 4.170 0.053 0.000 0.313 155 I C 0.573 176.834 176.117 0.239 0.000 1.122 155 I CA -1.161 60.284 61.300 0.242 0.000 0.987 155 I CB 2.387 40.586 38.000 0.332 0.000 1.236 155 I HN -0.060 nan 8.210 nan 0.000 0.453 156 R N 0.112 120.709 120.500 0.163 0.000 2.476 156 R HA 0.397 4.769 4.340 0.053 0.000 0.276 156 R C -0.591 175.786 176.300 0.128 0.000 0.941 156 R CA -0.299 55.878 56.100 0.127 0.000 1.088 156 R CB 0.373 30.723 30.300 0.084 0.000 1.216 156 R HN 0.719 nan 8.270 nan 0.000 0.533 157 D N 0.784 121.277 120.400 0.156 0.000 2.780 157 D HA 0.258 4.930 4.640 0.053 0.000 0.242 157 D C -2.219 174.185 176.300 0.173 0.000 1.135 157 D CA -2.296 51.786 54.000 0.137 0.000 0.859 157 D CB 2.915 43.790 40.800 0.125 0.000 1.530 157 D HN -0.270 nan 8.370 nan 0.000 0.493 158 P HA 0.054 nan 4.420 nan 0.000 0.217 158 P C 1.683 179.097 177.300 0.190 0.000 1.151 158 P CA 0.402 63.587 63.100 0.142 0.000 0.828 158 P CB 0.438 32.181 31.700 0.072 0.000 0.788 159 I N -1.313 119.343 120.570 0.143 0.000 2.800 159 I HA -0.195 4.007 4.170 0.053 0.000 0.266 159 I C 1.208 177.423 176.117 0.164 0.000 1.249 159 I CA 1.121 62.499 61.300 0.129 0.000 1.458 159 I CB -0.054 37.999 38.000 0.088 0.000 1.093 159 I HN -0.103 nan 8.210 nan 0.000 0.466 160 L N -1.459 119.901 121.223 0.229 0.000 2.590 160 L HA 0.032 4.404 4.340 0.053 0.000 0.227 160 L C 1.788 178.844 176.870 0.311 0.000 1.099 160 L CA 0.179 55.188 54.840 0.280 0.000 0.872 160 L CB -0.365 41.898 42.059 0.340 0.000 1.088 160 L HN 0.126 nan 8.230 nan 0.000 0.479 161 F N 2.196 122.250 119.950 0.173 0.000 2.043 161 F HA -0.202 4.356 4.527 0.051 0.000 0.297 161 F C -0.393 175.417 175.800 0.016 0.000 1.121 161 F CA 2.024 60.131 58.000 0.179 0.000 1.199 161 F CB -0.980 38.107 39.000 0.145 0.000 0.968 161 F HN 0.079 nan 8.300 nan 0.000 0.478 162 P HA -0.178 nan 4.420 nan 0.000 0.216 162 P C 1.766 178.675 177.300 -0.652 0.000 1.153 162 P CA 2.371 65.228 63.100 -0.404 0.000 0.858 162 P CB -0.074 31.486 31.700 -0.232 0.000 0.789 163 S N -1.428 114.076 115.700 -0.328 0.000 2.356 163 S HA -0.158 4.343 4.470 0.053 0.000 0.223 163 S C 1.644 175.912 174.600 -0.553 0.000 1.032 163 S CA 1.051 59.085 58.200 -0.277 0.000 1.005 163 S CB -1.249 61.962 63.200 0.017 0.000 0.867 163 S HN 0.183 nan 8.310 nan 0.000 0.449 164 F N 2.390 121.864 119.950 -0.794 0.000 2.095 164 F HA -0.187 4.373 4.527 0.056 0.000 0.298 164 F C 1.900 177.170 175.800 -0.883 0.000 1.104 164 F CA 1.250 58.512 58.000 -1.230 0.000 1.232 164 F CB -0.173 38.446 39.000 -0.636 0.000 0.987 164 F HN 0.082 nan 8.300 nan 0.000 0.475 165 I N 0.868 120.789 120.570 -1.080 0.000 2.151 165 I HA -0.354 3.847 4.170 0.053 0.000 0.243 165 I C 2.400 178.115 176.117 -0.669 0.000 1.080 165 I CA 1.864 62.564 61.300 -0.999 0.000 1.339 165 I CB -1.901 35.595 38.000 -0.840 0.000 1.039 165 I HN 0.352 nan 8.210 nan 0.000 0.409 166 H N 0.705 119.435 119.070 -0.568 0.000 2.265 166 H HA -0.197 4.391 4.556 0.053 0.000 0.295 166 H C 2.521 177.564 175.328 -0.475 0.000 1.084 166 H CA 1.925 57.723 56.048 -0.417 0.000 1.261 166 H CB -0.030 29.553 29.762 -0.299 0.000 1.360 166 H HN 0.414 nan 8.280 nan 0.000 0.487 167 S N 0.603 116.035 115.700 -0.448 0.000 2.402 167 S HA -0.209 4.293 4.470 0.053 0.000 0.233 167 S C 1.901 176.143 174.600 -0.596 0.000 1.030 167 S CA 1.200 59.100 58.200 -0.501 0.000 1.003 167 S CB -0.109 62.719 63.200 -0.619 0.000 0.813 167 S HN 0.385 nan 8.310 nan 0.000 0.477 168 Q N 1.026 120.355 119.800 -0.786 0.000 2.311 168 Q HA 0.235 4.607 4.340 0.053 0.000 0.203 168 Q C 1.044 176.767 176.000 -0.460 0.000 0.954 168 Q CA 0.805 56.168 55.803 -0.733 0.000 0.885 168 Q CB 0.011 28.157 28.738 -0.985 0.000 0.963 168 Q HN 0.686 nan 8.270 nan 0.000 0.471 169 K N 0.122 120.290 120.400 -0.387 0.000 2.772 169 K HA 0.318 4.669 4.320 0.053 0.000 0.312 169 K C 0.264 176.717 176.600 -0.245 0.000 0.981 169 K CA -0.657 55.464 56.287 -0.278 0.000 1.289 169 K CB 0.455 32.816 32.500 -0.231 0.000 1.516 169 K HN -0.120 nan 8.250 nan 0.000 0.674 170 R N 1.632 121.987 120.500 -0.242 0.000 2.500 170 R HA 0.112 4.484 4.340 0.053 0.000 0.275 170 R C 0.147 176.340 176.300 -0.179 0.000 1.051 170 R CA -0.582 55.368 56.100 -0.249 0.000 1.088 170 R CB 0.386 30.424 30.300 -0.438 0.000 1.063 170 R HN 0.481 nan 8.270 nan 0.000 0.511 171 N N 3.150 121.772 118.700 -0.131 0.000 2.492 171 N HA -0.012 4.760 4.740 0.053 0.000 0.262 171 N C -1.571 173.911 175.510 -0.046 0.000 1.202 171 N CA -1.183 51.815 53.050 -0.086 0.000 0.926 171 N CB 1.010 39.463 38.487 -0.055 0.000 1.078 171 N HN 0.351 nan 8.380 nan 0.000 0.454 172 P HA -0.174 nan 4.420 nan 0.000 0.218 172 P C 0.914 178.207 177.300 -0.011 0.000 1.149 172 P CA 1.451 64.523 63.100 -0.047 0.000 0.817 172 P CB 0.421 32.068 31.700 -0.089 0.000 0.785 173 Q N 0.132 119.926 119.800 -0.010 0.000 2.178 173 Q HA -0.044 4.328 4.340 0.053 0.000 0.195 173 Q C 2.224 178.233 176.000 0.015 0.000 0.960 173 Q CA 1.787 57.587 55.803 -0.005 0.000 0.843 173 Q CB -0.366 28.365 28.738 -0.011 0.000 0.927 173 Q HN 0.198 nan 8.270 nan 0.000 0.487 174 T N -3.066 111.502 114.554 0.023 0.000 3.023 174 T HA -0.090 4.292 4.350 0.053 0.000 0.266 174 T C 0.392 175.157 174.700 0.109 0.000 1.093 174 T CA 1.113 63.236 62.100 0.038 0.000 1.129 174 T CB -0.203 68.673 68.868 0.013 0.000 0.899 174 T HN 0.643 nan 8.240 nan 0.000 0.491 175 H N -0.160 118.879 119.070 -0.051 0.000 3.022 175 H HA -0.093 4.495 4.556 0.053 0.000 0.258 175 H C -0.600 174.698 175.328 -0.050 0.000 1.212 175 H CA 0.452 56.468 56.048 -0.054 0.000 1.126 175 H CB -2.222 27.513 29.762 -0.044 0.000 1.267 175 H HN 0.548 nan 8.280 nan 0.000 0.345 176 L N 0.127 121.307 121.223 -0.072 0.000 2.331 176 L HA 0.420 4.792 4.340 0.053 0.000 0.268 176 L C 0.743 177.541 176.870 -0.120 0.000 1.015 176 L CA -1.183 53.601 54.840 -0.094 0.000 0.807 176 L CB 1.224 43.257 42.059 -0.044 0.000 1.293 176 L HN -0.006 nan 8.230 nan 0.000 0.451 177 K N 1.179 121.515 120.400 -0.106 0.000 2.298 177 K HA 0.137 4.489 4.320 0.053 0.000 0.280 177 K C -1.008 175.547 176.600 -0.074 0.000 1.032 177 K CA -0.275 55.952 56.287 -0.101 0.000 0.958 177 K CB 0.801 33.258 32.500 -0.071 0.000 0.978 177 K HN 0.397 nan 8.250 nan 0.000 0.472 178 D N 4.346 124.696 120.400 -0.083 0.000 2.446 178 D HA 0.151 4.823 4.640 0.053 0.000 0.251 178 D C -1.670 174.607 176.300 -0.038 0.000 1.137 178 D CA -2.245 51.718 54.000 -0.061 0.000 0.890 178 D CB 1.431 42.189 40.800 -0.069 0.000 1.071 178 D HN 0.159 nan 8.370 nan 0.000 0.528 179 P HA -0.134 nan 4.420 nan 0.000 0.220 179 P C 0.703 178.098 177.300 0.158 0.000 1.144 179 P CA 0.759 63.921 63.100 0.103 0.000 0.800 179 P CB 0.792 32.449 31.700 -0.071 0.000 0.772 180 D N -0.799 119.633 120.400 0.053 0.000 2.097 180 D HA -0.068 4.603 4.640 0.053 0.000 0.197 180 D C 2.184 178.500 176.300 0.026 0.000 0.984 180 D CA 1.105 55.130 54.000 0.042 0.000 0.826 180 D CB -0.667 40.143 40.800 0.017 0.000 0.973 180 D HN 0.124 nan 8.370 nan 0.000 0.460 181 M N -0.189 119.395 119.600 -0.027 0.000 2.065 181 M HA -0.170 4.342 4.480 0.053 0.000 0.259 181 M C 2.269 178.472 176.300 -0.161 0.000 1.069 181 M CA 0.995 56.248 55.300 -0.078 0.000 1.110 181 M CB -0.220 32.302 32.600 -0.130 0.000 1.328 181 M HN -0.092 nan 8.290 nan 0.000 0.405 182 V N -0.899 118.851 119.914 -0.274 0.000 2.231 182 V HA -0.306 3.845 4.120 0.053 0.000 0.248 182 V C 1.824 177.522 176.094 -0.659 0.000 1.054 182 V CA 2.270 64.181 62.300 -0.648 0.000 1.015 182 V CB -0.814 30.617 31.823 -0.654 0.000 0.638 182 V HN 0.587 nan 8.190 nan 0.000 0.444 183 W N -0.123 121.138 121.300 -0.065 0.000 2.476 183 W HA -0.056 4.633 4.660 0.049 0.000 0.281 183 W C 2.341 178.897 176.519 0.062 0.000 1.230 183 W CA 1.045 58.449 57.345 0.097 0.000 1.287 183 W CB -0.399 29.133 29.460 0.121 0.000 1.108 183 W HN 0.304 nan 8.180 nan 0.000 0.567 184 D N -0.057 120.446 120.400 0.171 0.000 2.123 184 D HA -0.269 4.403 4.640 0.053 0.000 0.196 184 D C 1.843 178.223 176.300 0.134 0.000 0.992 184 D CA 1.404 55.465 54.000 0.100 0.000 0.833 184 D CB -0.503 40.337 40.800 0.068 0.000 0.954 184 D HN 0.121 nan 8.370 nan 0.000 0.455 185 F N -0.268 119.667 119.950 -0.024 0.000 2.051 185 F HA -0.144 4.415 4.527 0.053 0.000 0.296 185 F C 1.949 177.817 175.800 0.113 0.000 1.122 185 F CA 1.535 59.529 58.000 -0.009 0.000 1.201 185 F CB -0.354 38.572 39.000 -0.123 0.000 0.978 185 F HN 0.006 nan 8.300 nan 0.000 0.472 186 W N 1.259 122.601 121.300 0.070 0.000 2.335 186 W HA -0.216 4.480 4.660 0.060 0.000 0.311 186 W C 3.138 179.608 176.519 -0.081 0.000 1.213 186 W CA 2.048 59.356 57.345 -0.062 0.000 1.274 186 W CB -1.805 27.599 29.460 -0.093 0.000 1.148 186 W HN 0.282 nan 8.180 nan 0.000 0.498 187 S N -0.154 115.716 115.700 0.282 0.000 2.400 187 S HA -0.173 4.329 4.470 0.053 0.000 0.232 187 S C 1.930 176.538 174.600 0.015 0.000 1.025 187 S CA 1.373 59.655 58.200 0.137 0.000 0.993 187 S CB -0.960 62.330 63.200 0.151 0.000 0.808 187 S HN 0.273 nan 8.310 nan 0.000 0.478 188 L N -0.077 121.130 121.223 -0.028 0.000 2.341 188 L HA 0.200 4.572 4.340 0.053 0.000 0.214 188 L C 0.818 177.599 176.870 -0.148 0.000 1.115 188 L CA 0.391 55.187 54.840 -0.073 0.000 0.820 188 L CB -0.054 41.968 42.059 -0.062 0.000 0.944 188 L HN 0.127 nan 8.230 nan 0.000 0.452 189 R N 0.551 120.905 120.500 -0.244 0.000 2.477 189 R HA 0.223 4.594 4.340 0.053 0.000 0.285 189 R C -1.901 174.300 176.300 -0.164 0.000 1.415 189 R CA -2.061 53.883 56.100 -0.259 0.000 1.446 189 R CB 0.224 30.217 30.300 -0.512 0.000 1.110 189 R HN -0.028 nan 8.270 nan 0.000 0.590 190 P HA -0.168 nan 4.420 nan 0.000 0.228 190 P C 0.791 178.015 177.300 -0.128 0.000 1.151 190 P CA 0.889 63.907 63.100 -0.138 0.000 0.770 190 P CB 0.416 32.041 31.700 -0.125 0.000 0.786 191 E N 1.163 121.304 120.200 -0.099 0.000 2.333 191 E HA -0.129 4.253 4.350 0.053 0.000 0.198 191 E C 1.533 178.075 176.600 -0.096 0.000 1.007 191 E CA 1.459 57.812 56.400 -0.079 0.000 0.845 191 E CB -0.993 28.683 29.700 -0.041 0.000 0.766 191 E HN 0.359 nan 8.360 nan 0.000 0.507 192 S N 0.802 116.430 115.700 -0.119 0.000 2.481 192 S HA -0.008 4.494 4.470 0.053 0.000 0.231 192 S C 2.141 176.601 174.600 -0.234 0.000 0.996 192 S CA 0.226 58.328 58.200 -0.163 0.000 0.942 192 S CB -0.628 62.484 63.200 -0.147 0.000 0.768 192 S HN 0.202 nan 8.310 nan 0.000 0.520 193 L N 1.064 122.169 121.223 -0.197 0.000 2.034 193 L HA -0.274 4.098 4.340 0.053 0.000 0.217 193 L C 2.829 179.672 176.870 -0.044 0.000 1.077 193 L CA 2.355 57.101 54.840 -0.156 0.000 0.769 193 L CB -0.919 41.048 42.059 -0.154 0.000 0.890 193 L HN 0.515 nan 8.230 nan 0.000 0.435 194 H N -0.943 118.009 119.070 -0.197 0.000 2.251 194 H HA -0.284 4.310 4.556 0.063 0.000 0.294 194 H C 2.417 177.525 175.328 -0.367 0.000 1.078 194 H CA 1.762 57.658 56.048 -0.254 0.000 1.246 194 H CB 0.214 29.812 29.762 -0.273 0.000 1.358 194 H HN 0.204 nan 8.280 nan 0.000 0.488 195 Q N 0.638 120.186 119.800 -0.419 0.000 2.170 195 Q HA -0.094 4.278 4.340 0.053 0.000 0.203 195 Q C 2.338 178.058 176.000 -0.467 0.000 0.976 195 Q CA 1.482 56.877 55.803 -0.679 0.000 0.858 195 Q CB -0.447 27.566 28.738 -1.208 0.000 0.907 195 Q HN 0.372 nan 8.270 nan 0.000 0.433 196 V N 0.071 119.780 119.914 -0.342 0.000 2.343 196 V HA -0.265 3.886 4.120 0.053 0.000 0.247 196 V C 2.234 178.412 176.094 0.140 0.000 1.051 196 V CA 1.974 64.174 62.300 -0.167 0.000 1.036 196 V CB -0.727 30.865 31.823 -0.386 0.000 0.654 196 V HN 0.355 nan 8.190 nan 0.000 0.451 197 S N -0.546 115.236 115.700 0.136 0.000 2.368 197 S HA -0.192 4.310 4.470 0.053 0.000 0.225 197 S C 1.758 176.473 174.600 0.191 0.000 1.030 197 S CA 1.826 60.203 58.200 0.295 0.000 0.999 197 S CB -0.462 62.931 63.200 0.322 0.000 0.844 197 S HN 0.620 nan 8.310 nan 0.000 0.459 198 F N 1.983 121.760 119.950 -0.288 0.000 2.102 198 F HA -0.108 4.448 4.527 0.048 0.000 0.298 198 F C 2.008 177.788 175.800 -0.034 0.000 1.105 198 F CA 1.056 58.896 58.000 -0.267 0.000 1.239 198 F CB -0.320 38.396 39.000 -0.474 0.000 0.991 198 F HN 0.143 nan 8.300 nan 0.000 0.474 199 L N -0.235 121.008 121.223 0.033 0.000 2.042 199 L HA -0.201 4.171 4.340 0.053 0.000 0.210 199 L C 1.421 178.200 176.870 -0.152 0.000 1.076 199 L CA 1.916 56.723 54.840 -0.055 0.000 0.749 199 L CB -1.033 41.038 42.059 0.021 0.000 0.893 199 L HN 0.132 nan 8.230 nan 0.000 0.432 200 F N -0.448 119.528 119.950 0.043 0.000 2.664 200 F HA 0.195 4.753 4.527 0.051 0.000 0.301 200 F C 1.419 177.254 175.800 0.057 0.000 1.126 200 F CA 0.137 58.184 58.000 0.078 0.000 1.373 200 F CB -0.476 38.612 39.000 0.147 0.000 1.042 200 F HN 0.174 nan 8.300 nan 0.000 0.535 201 S N -1.735 114.029 115.700 0.108 0.000 2.745 201 S HA 0.217 4.719 4.470 0.053 0.000 0.292 201 S C 1.042 175.612 174.600 -0.050 0.000 1.127 201 S CA -0.778 57.458 58.200 0.061 0.000 1.007 201 S CB 0.953 64.208 63.200 0.092 0.000 1.165 201 S HN 0.039 nan 8.310 nan 0.000 0.544 202 D N 0.732 121.102 120.400 -0.050 0.000 2.190 202 D HA -0.092 4.580 4.640 0.053 0.000 0.200 202 D C 1.828 178.064 176.300 -0.105 0.000 0.992 202 D CA 1.020 54.984 54.000 -0.060 0.000 0.854 202 D CB -0.223 40.553 40.800 -0.040 0.000 0.936 202 D HN 0.392 nan 8.370 nan 0.000 0.462 203 R N 0.543 120.919 120.500 -0.207 0.000 2.285 203 R HA -0.006 4.366 4.340 0.053 0.000 0.213 203 R C 2.212 178.382 176.300 -0.216 0.000 1.068 203 R CA 0.646 56.600 56.100 -0.243 0.000 1.004 203 R CB -0.963 29.016 30.300 -0.534 0.000 0.873 203 R HN 0.228 nan 8.270 nan 0.000 0.467 204 G N 1.316 109.978 108.800 -0.229 0.000 2.469 204 G HA2 -0.188 3.803 3.960 0.053 0.000 0.220 204 G HA3 -0.188 3.803 3.960 0.053 0.000 0.220 204 G C 0.846 175.702 174.900 -0.073 0.000 1.136 204 G CA 0.507 45.512 45.100 -0.158 0.000 0.759 204 G HN 0.299 nan 8.290 nan 0.000 0.562 205 I N 1.515 122.052 120.570 -0.056 0.000 2.623 205 I HA 0.258 4.459 4.170 0.053 0.000 0.275 205 I C -2.623 173.488 176.117 -0.010 0.000 1.108 205 I CA -2.065 59.219 61.300 -0.028 0.000 1.120 205 I CB 2.475 40.447 38.000 -0.046 0.000 1.249 205 I HN -0.126 nan 8.210 nan 0.000 0.500 206 P HA 0.007 nan 4.420 nan 0.000 0.272 206 P C -0.493 176.835 177.300 0.046 0.000 1.230 206 P CA -0.204 62.936 63.100 0.067 0.000 0.788 206 P CB 0.677 32.455 31.700 0.131 0.000 0.949 207 D N 1.491 121.929 120.400 0.063 0.000 2.494 207 D HA 0.353 5.024 4.640 0.053 0.000 0.217 207 D C 0.624 177.047 176.300 0.204 0.000 1.153 207 D CA 0.590 54.635 54.000 0.075 0.000 0.954 207 D CB -1.022 39.766 40.800 -0.021 0.000 1.034 207 D HN 0.590 nan 8.370 nan 0.000 0.518 208 G N 3.637 112.542 108.800 0.174 0.000 2.829 208 G HA2 -0.262 3.730 3.960 0.053 0.000 0.628 208 G HA3 -0.262 3.730 3.960 0.053 0.000 0.628 208 G C 0.784 175.617 174.900 -0.111 0.000 1.412 208 G CA -0.437 44.668 45.100 0.007 0.000 0.864 208 G HN 0.600 nan 8.290 nan 0.000 0.544 209 H N 0.606 119.587 119.070 -0.148 0.000 2.470 209 H HA 0.022 4.609 4.556 0.052 0.000 0.289 209 H C 2.753 177.896 175.328 -0.307 0.000 1.033 209 H CA 1.490 57.253 56.048 -0.475 0.000 1.331 209 H CB 0.081 29.073 29.762 -1.283 0.000 1.414 209 H HN 0.551 nan 8.280 nan 0.000 0.545 210 R N 0.366 120.814 120.500 -0.087 0.000 2.285 210 R HA -0.048 4.324 4.340 0.053 0.000 0.213 210 R C 0.332 176.429 176.300 -0.339 0.000 1.068 210 R CA 0.645 56.648 56.100 -0.161 0.000 1.004 210 R CB -0.033 30.082 30.300 -0.308 0.000 0.873 210 R HN 0.443 nan 8.270 nan 0.000 0.467 211 H N -0.163 118.942 119.070 0.059 0.000 2.490 211 H HA 0.237 4.824 4.556 0.052 0.000 0.285 211 H C -0.127 175.290 175.328 0.148 0.000 1.127 211 H CA -0.351 55.736 56.048 0.065 0.000 0.993 211 H CB 0.185 29.970 29.762 0.038 0.000 1.653 211 H HN 0.100 nan 8.280 nan 0.000 0.557 212 M N -1.880 117.923 119.600 0.338 0.000 2.631 212 M HA 0.543 5.055 4.480 0.053 0.000 0.288 212 M C -1.211 175.406 176.300 0.527 0.000 1.260 212 M CA -1.236 54.292 55.300 0.380 0.000 0.842 212 M CB 2.083 34.892 32.600 0.348 0.000 1.743 212 M HN -0.212 nan 8.290 nan 0.000 0.461 213 N N 0.142 119.079 118.700 0.396 0.000 2.463 213 N HA 0.748 5.520 4.740 0.053 0.000 0.270 213 N C -0.640 174.863 175.510 -0.011 0.000 1.205 213 N CA -0.133 53.035 53.050 0.196 0.000 0.974 213 N CB 1.617 40.057 38.487 -0.079 0.000 1.197 213 N HN 0.893 nan 8.380 nan 0.000 0.504 214 G N -0.279 108.091 108.800 -0.717 0.000 2.495 214 G HA2 0.649 4.641 3.960 0.053 0.000 0.318 214 G HA3 0.649 4.641 3.960 0.053 0.000 0.318 214 G C -1.712 172.084 174.900 -1.839 0.000 1.257 214 G CA -0.259 43.981 45.100 -1.434 0.000 0.962 214 G HN 0.389 nan 8.290 nan 0.000 0.483 215 Y N -0.175 119.600 120.300 -0.876 0.000 2.504 215 Y HA 0.465 5.048 4.550 0.055 0.000 0.344 215 Y C 1.160 176.905 175.900 -0.259 0.000 1.023 215 Y CA -0.408 57.362 58.100 -0.549 0.000 1.020 215 Y CB 2.679 40.883 38.460 -0.426 0.000 1.282 215 Y HN 0.632 nan 8.280 nan 0.000 0.454 216 G N 0.111 108.965 108.800 0.090 0.000 2.572 216 G HA2 0.064 4.056 3.960 0.053 0.000 0.216 216 G HA3 0.064 4.056 3.960 0.053 0.000 0.216 216 G C 0.927 175.944 174.900 0.197 0.000 1.133 216 G CA 0.918 46.185 45.100 0.278 0.000 0.791 216 G HN 0.741 nan 8.290 nan 0.000 0.538 217 S N -0.917 114.760 115.700 -0.038 0.000 1.637 217 S HA -0.249 4.252 4.470 0.053 0.000 0.232 217 S C 0.944 175.358 174.600 -0.311 0.000 0.808 217 S CA 1.446 59.486 58.200 -0.267 0.000 1.437 217 S CB -1.247 61.739 63.200 -0.355 0.000 1.838 217 S HN 0.693 nan 8.310 nan 0.000 0.525 218 H N 1.871 120.882 119.070 -0.097 0.000 2.671 218 H HA 0.325 4.914 4.556 0.054 0.000 0.372 218 H C 0.478 175.605 175.328 -0.335 0.000 1.227 218 H CA 0.858 56.736 56.048 -0.283 0.000 1.426 218 H CB 0.138 29.583 29.762 -0.529 0.000 1.480 218 H HN 0.348 nan 8.280 nan 0.000 0.611 219 T N 2.624 117.029 114.554 -0.249 0.000 2.856 219 T HA 0.326 4.707 4.350 0.053 0.000 0.292 219 T C -0.066 174.498 174.700 -0.227 0.000 0.980 219 T CA -0.116 61.854 62.100 -0.217 0.000 1.091 219 T CB 0.080 68.935 68.868 -0.022 0.000 0.936 219 T HN 0.225 nan 8.240 nan 0.000 0.503 220 F N 1.068 121.069 119.950 0.085 0.000 2.712 220 F HA 0.659 5.217 4.527 0.052 0.000 0.367 220 F C 0.360 176.318 175.800 0.263 0.000 1.132 220 F CA -1.211 56.901 58.000 0.187 0.000 1.066 220 F CB 1.626 40.773 39.000 0.245 0.000 1.416 220 F HN 0.236 nan 8.300 nan 0.000 0.515 221 K N 1.396 122.074 120.400 0.462 0.000 2.378 221 K HA 0.656 5.008 4.320 0.053 0.000 0.252 221 K C -1.928 174.784 176.600 0.187 0.000 0.931 221 K CA -0.444 56.006 56.287 0.270 0.000 0.794 221 K CB 1.403 34.031 32.500 0.213 0.000 1.181 221 K HN 0.573 nan 8.250 nan 0.000 0.425 222 L N 3.530 124.816 121.223 0.106 0.000 2.331 222 L HA 0.646 5.018 4.340 0.053 0.000 0.275 222 L C -0.820 176.069 176.870 0.032 0.000 1.022 222 L CA -1.369 53.528 54.840 0.095 0.000 0.812 222 L CB 1.977 44.105 42.059 0.116 0.000 1.257 222 L HN 0.345 nan 8.230 nan 0.000 0.435 223 V N 1.248 121.179 119.914 0.029 0.000 2.623 223 V HA 0.306 4.458 4.120 0.053 0.000 0.304 223 V C -0.504 175.598 176.094 0.013 0.000 1.054 223 V CA -0.928 61.359 62.300 -0.022 0.000 0.882 223 V CB 1.801 33.608 31.823 -0.027 0.000 1.002 223 V HN 0.908 nan 8.190 nan 0.000 0.424 224 N N 3.984 122.686 118.700 0.004 0.000 2.448 224 N HA 0.512 5.284 4.740 0.053 0.000 0.274 224 N C 1.179 176.689 175.510 0.001 0.000 1.239 224 N CA -0.123 52.934 53.050 0.011 0.000 0.982 224 N CB 1.082 39.569 38.487 -0.001 0.000 1.199 224 N HN 0.564 nan 8.380 nan 0.000 0.576 225 A N -0.048 122.772 122.820 0.001 0.000 1.986 225 A HA -0.212 4.139 4.320 0.053 0.000 0.220 225 A C 1.475 179.056 177.584 -0.004 0.000 1.171 225 A CA 1.428 53.465 52.037 -0.001 0.000 0.640 225 A CB -0.849 18.150 19.000 -0.001 0.000 0.811 225 A HN 0.726 nan 8.150 nan 0.000 0.451 226 N N -0.860 117.834 118.700 -0.010 0.000 2.515 226 N HA 0.089 4.860 4.740 0.053 0.000 0.185 226 N C 1.197 176.701 175.510 -0.009 0.000 1.109 226 N CA 1.146 54.189 53.050 -0.012 0.000 0.903 226 N CB 0.054 38.529 38.487 -0.020 0.000 0.969 226 N HN 0.706 nan 8.380 nan 0.000 0.450 227 G N 0.623 109.420 108.800 -0.006 0.000 2.141 227 G HA2 -0.262 3.730 3.960 0.053 0.000 0.242 227 G HA3 -0.262 3.730 3.960 0.053 0.000 0.242 227 G C -0.340 174.547 174.900 -0.022 0.000 0.982 227 G CA -0.147 44.961 45.100 0.013 0.000 0.662 227 G HN 0.423 nan 8.290 nan 0.000 0.527 228 E N 0.313 120.471 120.200 -0.069 0.000 2.283 228 E HA 0.634 5.016 4.350 0.053 0.000 0.278 228 E C 0.391 176.863 176.600 -0.214 0.000 1.027 228 E CA 0.173 56.492 56.400 -0.135 0.000 0.843 228 E CB 1.516 31.168 29.700 -0.079 0.000 1.062 228 E HN 0.678 nan 8.360 nan 0.000 0.401 229 A N 2.249 124.823 122.820 -0.411 0.000 2.380 229 A HA 0.743 5.094 4.320 0.053 0.000 0.315 229 A C -0.599 176.906 177.584 -0.132 0.000 1.101 229 A CA -0.694 51.105 52.037 -0.397 0.000 0.771 229 A CB 1.306 19.779 19.000 -0.878 0.000 1.287 229 A HN 0.445 nan 8.150 nan 0.000 0.436 230 V N -1.711 118.214 119.914 0.019 0.000 3.114 230 V HA 0.757 4.909 4.120 0.053 0.000 0.308 230 V C -1.326 174.753 176.094 -0.025 0.000 1.168 230 V CA -1.075 61.279 62.300 0.091 0.000 1.015 230 V CB 1.101 32.974 31.823 0.084 0.000 1.050 230 V HN 0.767 nan 8.190 nan 0.000 0.433 231 Y N 1.335 121.720 120.300 0.142 0.000 2.335 231 Y HA 0.813 5.395 4.550 0.054 0.000 0.323 231 Y C 0.751 176.775 175.900 0.207 0.000 1.224 231 Y CA 0.057 58.256 58.100 0.165 0.000 1.241 231 Y CB 1.546 40.107 38.460 0.169 0.000 1.235 231 Y HN 1.258 nan 8.280 nan 0.000 0.492 232 C N 0.669 120.181 119.300 0.353 0.000 3.323 232 C HA 0.804 5.296 4.460 0.053 0.000 0.324 232 C C -1.655 173.181 174.990 -0.257 0.000 1.428 232 C CA -1.250 57.816 59.018 0.079 0.000 1.368 232 C CB 2.109 29.749 27.740 -0.166 0.000 1.731 232 C HN 0.725 nan 8.230 nan 0.000 0.455 233 K N 0.873 121.047 120.400 -0.376 0.000 2.443 233 K HA 0.591 4.942 4.320 0.053 0.000 0.252 233 K C -1.776 174.644 176.600 -0.300 0.000 0.933 233 K CA -0.087 55.939 56.287 -0.435 0.000 0.792 233 K CB 1.739 33.935 32.500 -0.507 0.000 1.185 233 K HN 0.725 nan 8.250 nan 0.000 0.425 234 F N 2.664 122.587 119.950 -0.045 0.000 2.408 234 F HA 0.345 4.905 4.527 0.054 0.000 0.344 234 F C 0.905 176.560 175.800 -0.243 0.000 1.112 234 F CA -0.209 57.737 58.000 -0.089 0.000 1.096 234 F CB 0.906 39.910 39.000 0.007 0.000 1.129 234 F HN 0.245 nan 8.300 nan 0.000 0.486 235 H N 3.213 122.225 119.070 -0.097 0.000 2.679 235 H HA 0.329 4.916 4.556 0.050 0.000 0.360 235 H C -1.497 173.777 175.328 -0.090 0.000 1.105 235 H CA -0.867 55.076 56.048 -0.175 0.000 1.196 235 H CB 2.265 31.953 29.762 -0.123 0.000 1.636 235 H HN 0.693 nan 8.280 nan 0.000 0.531 236 Y N 0.436 120.622 120.300 -0.190 0.000 2.373 236 Y HA 0.367 4.950 4.550 0.055 0.000 0.327 236 Y C -0.720 175.299 175.900 0.199 0.000 1.036 236 Y CA -1.318 56.801 58.100 0.030 0.000 1.265 236 Y CB 0.731 39.178 38.460 -0.022 0.000 1.108 236 Y HN 0.145 nan 8.280 nan 0.000 0.471 237 K N 1.948 122.595 120.400 0.412 0.000 2.249 237 K HA 0.187 4.539 4.320 0.053 0.000 0.280 237 K C 0.167 176.997 176.600 0.382 0.000 1.033 237 K CA -0.446 56.041 56.287 0.333 0.000 0.946 237 K CB 1.713 34.343 32.500 0.216 0.000 1.005 237 K HN 0.818 nan 8.250 nan 0.000 0.469 238 T N 1.592 116.275 114.554 0.215 0.000 2.853 238 T HA 0.007 4.389 4.350 0.053 0.000 0.298 238 T C 0.415 174.980 174.700 -0.225 0.000 0.978 238 T CA -0.247 61.664 62.100 -0.315 0.000 1.152 238 T CB 0.081 68.862 68.868 -0.146 0.000 0.914 238 T HN 0.295 nan 8.240 nan 0.000 0.539 239 D N 3.782 123.967 120.400 -0.358 0.000 2.355 239 D HA 0.021 4.693 4.640 0.053 0.000 0.218 239 D C 1.551 177.748 176.300 -0.172 0.000 1.004 239 D CA 0.606 54.507 54.000 -0.165 0.000 0.880 239 D CB 0.389 41.115 40.800 -0.123 0.000 0.911 239 D HN 0.623 nan 8.370 nan 0.000 0.528 240 Q N -0.004 119.622 119.800 -0.289 0.000 2.392 240 Q HA 0.338 4.709 4.340 0.053 0.000 0.203 240 Q C 0.779 176.770 176.000 -0.015 0.000 0.917 240 Q CA 0.231 55.897 55.803 -0.228 0.000 0.939 240 Q CB 0.795 29.213 28.738 -0.533 0.000 1.063 240 Q HN 0.172 nan 8.270 nan 0.000 0.516 241 G N 0.662 109.460 108.800 -0.002 0.000 2.722 241 G HA2 -0.185 3.806 3.960 0.053 0.000 0.686 241 G HA3 -0.185 3.806 3.960 0.053 0.000 0.686 241 G C -0.745 174.272 174.900 0.195 0.000 1.282 241 G CA -0.964 44.197 45.100 0.102 0.000 0.817 241 G HN 0.076 nan 8.290 nan 0.000 0.605 242 I N 1.458 122.116 120.570 0.146 0.000 2.587 242 I HA 0.317 4.518 4.170 0.053 0.000 0.284 242 I C 0.754 176.936 176.117 0.109 0.000 1.134 242 I CA 0.633 62.026 61.300 0.155 0.000 1.410 242 I CB 1.019 39.095 38.000 0.127 0.000 1.392 242 I HN 0.621 nan 8.210 nan 0.000 0.545 243 K N 6.215 126.673 120.400 0.097 0.000 2.535 243 K HA 0.407 4.759 4.320 0.053 0.000 0.250 243 K C -0.996 175.592 176.600 -0.020 0.000 0.948 243 K CA -0.631 55.625 56.287 -0.052 0.000 0.796 243 K CB 1.653 33.934 32.500 -0.365 0.000 1.216 243 K HN 0.507 nan 8.250 nan 0.000 0.432 244 N N 2.848 121.529 118.700 -0.031 0.000 2.525 244 N HA 0.524 5.295 4.740 0.053 0.000 0.288 244 N C -0.955 174.524 175.510 -0.052 0.000 1.242 244 N CA -0.549 52.486 53.050 -0.025 0.000 0.905 244 N CB 1.109 39.583 38.487 -0.022 0.000 1.258 244 N HN 0.396 nan 8.380 nan 0.000 0.551 245 L N 0.740 121.929 121.223 -0.056 0.000 2.322 245 L HA 0.348 4.720 4.340 0.053 0.000 0.281 245 L C 0.611 177.445 176.870 -0.059 0.000 1.014 245 L CA -0.768 54.025 54.840 -0.079 0.000 0.815 245 L CB 1.662 43.649 42.059 -0.120 0.000 1.247 245 L HN 0.602 nan 8.230 nan 0.000 0.421 246 S N 1.342 117.010 115.700 -0.053 0.000 2.572 246 S HA 0.085 4.586 4.470 0.053 0.000 0.279 246 S C 1.391 175.972 174.600 -0.032 0.000 1.341 246 S CA -0.376 57.805 58.200 -0.033 0.000 1.043 246 S CB 1.435 64.619 63.200 -0.027 0.000 0.887 246 S HN 0.532 nan 8.310 nan 0.000 0.516 247 V N 0.108 120.017 119.914 -0.010 0.000 2.324 247 V HA -0.193 3.959 4.120 0.053 0.000 0.250 247 V C 2.090 178.179 176.094 -0.009 0.000 1.060 247 V CA 2.168 64.468 62.300 -0.001 0.000 1.042 247 V CB -1.534 30.307 31.823 0.030 0.000 0.650 247 V HN 0.845 nan 8.190 nan 0.000 0.450 248 E N 1.032 121.228 120.200 -0.007 0.000 2.038 248 E HA -0.172 4.210 4.350 0.053 0.000 0.195 248 E C 2.056 178.637 176.600 -0.030 0.000 1.000 248 E CA 1.855 58.249 56.400 -0.010 0.000 0.803 248 E CB -0.597 29.099 29.700 -0.006 0.000 0.750 248 E HN 0.702 nan 8.360 nan 0.000 0.448 249 D N 0.128 120.499 120.400 -0.047 0.000 2.097 249 D HA -0.133 4.538 4.640 0.053 0.000 0.195 249 D C 1.895 178.129 176.300 -0.110 0.000 0.989 249 D CA 1.480 55.433 54.000 -0.078 0.000 0.827 249 D CB -0.294 40.451 40.800 -0.091 0.000 0.966 249 D HN 0.199 nan 8.370 nan 0.000 0.456 250 A N 1.555 124.312 122.820 -0.104 0.000 1.865 250 A HA -0.147 4.205 4.320 0.053 0.000 0.217 250 A C 2.388 179.922 177.584 -0.084 0.000 1.191 250 A CA 2.661 54.628 52.037 -0.116 0.000 0.623 250 A CB -0.897 18.054 19.000 -0.081 0.000 0.826 250 A HN 0.252 nan 8.150 nan 0.000 0.444 251 A N -0.430 122.361 122.820 -0.049 0.000 1.859 251 A HA -0.251 4.100 4.320 0.053 0.000 0.217 251 A C 2.302 179.865 177.584 -0.034 0.000 1.198 251 A CA 2.108 54.128 52.037 -0.028 0.000 0.629 251 A CB -0.659 18.335 19.000 -0.010 0.000 0.830 251 A HN 0.561 nan 8.150 nan 0.000 0.446 252 R N -0.485 119.992 120.500 -0.039 0.000 2.091 252 R HA -0.117 4.254 4.340 0.053 0.000 0.238 252 R C 2.087 178.360 176.300 -0.044 0.000 1.136 252 R CA 1.755 57.835 56.100 -0.034 0.000 0.959 252 R CB -0.441 29.839 30.300 -0.033 0.000 0.856 252 R HN 0.556 nan 8.270 nan 0.000 0.437 253 L N 0.656 121.829 121.223 -0.084 0.000 2.083 253 L HA -0.155 4.216 4.340 0.053 0.000 0.209 253 L C 2.621 179.460 176.870 -0.053 0.000 1.083 253 L CA 1.503 56.282 54.840 -0.101 0.000 0.752 253 L CB -0.465 41.434 42.059 -0.265 0.000 0.899 253 L HN 0.353 nan 8.230 nan 0.000 0.433 254 S N -1.039 114.630 115.700 -0.052 0.000 2.419 254 S HA -0.256 4.246 4.470 0.053 0.000 0.235 254 S C 1.893 176.490 174.600 -0.006 0.000 1.019 254 S CA 1.269 59.456 58.200 -0.022 0.000 0.982 254 S CB -0.203 62.984 63.200 -0.021 0.000 0.789 254 S HN 0.505 nan 8.310 nan 0.000 0.490 255 Q N 1.154 120.949 119.800 -0.008 0.000 2.159 255 Q HA 0.028 4.400 4.340 0.053 0.000 0.194 255 Q C 2.003 178.006 176.000 0.006 0.000 0.968 255 Q CA 1.108 56.911 55.803 -0.000 0.000 0.837 255 Q CB -0.341 28.396 28.738 -0.002 0.000 0.920 255 Q HN 0.748 nan 8.270 nan 0.000 0.485 256 E N 0.608 120.811 120.200 0.005 0.000 2.038 256 E HA -0.157 4.225 4.350 0.053 0.000 0.195 256 E C 0.072 176.690 176.600 0.030 0.000 1.000 256 E CA 1.201 57.610 56.400 0.016 0.000 0.803 256 E CB 0.132 29.842 29.700 0.016 0.000 0.750 256 E HN 0.156 nan 8.360 nan 0.000 0.448 257 D N -1.460 118.966 120.400 0.044 0.000 2.346 257 D HA 0.147 4.819 4.640 0.053 0.000 0.255 257 D C -2.313 174.033 176.300 0.076 0.000 1.276 257 D CA -2.161 51.881 54.000 0.071 0.000 0.941 257 D CB 1.279 42.154 40.800 0.126 0.000 1.199 257 D HN -0.248 nan 8.370 nan 0.000 0.537 258 P HA 0.011 nan 4.420 nan 0.000 0.228 258 P C -0.055 177.284 177.300 0.066 0.000 1.151 258 P CA 0.808 63.934 63.100 0.044 0.000 0.770 258 P CB 0.377 32.093 31.700 0.026 0.000 0.786 259 D N -2.844 117.601 120.400 0.075 0.000 2.593 259 D HA 0.044 4.715 4.640 0.053 0.000 0.241 259 D C 1.106 177.470 176.300 0.107 0.000 1.257 259 D CA -0.462 53.585 54.000 0.078 0.000 0.828 259 D CB -0.585 40.233 40.800 0.030 0.000 1.049 259 D HN 0.158 nan 8.370 nan 0.000 0.490 260 Y N 2.143 122.440 120.300 -0.005 0.000 2.132 260 Y HA -0.293 4.289 4.550 0.052 0.000 0.280 260 Y C 2.236 178.116 175.900 -0.033 0.000 1.193 260 Y CA 2.309 60.400 58.100 -0.015 0.000 1.157 260 Y CB -0.140 38.303 38.460 -0.028 0.000 0.966 260 Y HN 0.099 nan 8.280 nan 0.000 0.511 261 G N 0.074 108.916 108.800 0.070 0.000 2.402 261 G HA2 -0.217 3.775 3.960 0.053 0.000 0.216 261 G HA3 -0.217 3.775 3.960 0.053 0.000 0.216 261 G C 1.668 176.564 174.900 -0.006 0.000 1.162 261 G CA 1.199 46.207 45.100 -0.152 0.000 0.777 261 G HN 0.511 nan 8.290 nan 0.000 0.539 262 I N 0.002 120.641 120.570 0.115 0.000 2.202 262 I HA -0.107 4.095 4.170 0.053 0.000 0.242 262 I C 2.815 179.013 176.117 0.136 0.000 1.091 262 I CA 1.134 62.546 61.300 0.186 0.000 1.368 262 I CB -0.287 37.807 38.000 0.156 0.000 1.058 262 I HN 0.119 nan 8.210 nan 0.000 0.410 263 R N 1.219 121.738 120.500 0.032 0.000 2.073 263 R HA -0.258 4.114 4.340 0.053 0.000 0.234 263 R C 2.011 178.313 176.300 0.003 0.000 1.134 263 R CA 2.483 58.588 56.100 0.008 0.000 0.952 263 R CB -0.370 29.898 30.300 -0.054 0.000 0.850 263 R HN 0.336 nan 8.270 nan 0.000 0.433 264 D N -0.107 120.191 120.400 -0.170 0.000 2.106 264 D HA -0.227 4.444 4.640 0.053 0.000 0.191 264 D C 1.932 178.218 176.300 -0.023 0.000 0.997 264 D CA 1.446 55.323 54.000 -0.205 0.000 0.834 264 D CB -0.080 40.465 40.800 -0.425 0.000 0.956 264 D HN 0.208 nan 8.370 nan 0.000 0.448 265 L N -0.556 120.695 121.223 0.046 0.000 1.994 265 L HA -0.037 4.335 4.340 0.053 0.000 0.208 265 L C 2.066 179.039 176.870 0.172 0.000 1.071 265 L CA 1.643 56.559 54.840 0.127 0.000 0.745 265 L CB -1.112 41.075 42.059 0.213 0.000 0.892 265 L HN 0.194 nan 8.230 nan 0.000 0.431 266 F N 0.654 120.662 119.950 0.095 0.000 2.043 266 F HA -0.318 4.240 4.527 0.052 0.000 0.297 266 F C 2.390 178.248 175.800 0.097 0.000 1.121 266 F CA 2.179 60.248 58.000 0.114 0.000 1.199 266 F CB -0.491 38.575 39.000 0.109 0.000 0.968 266 F HN 0.255 nan 8.300 nan 0.000 0.478 267 N N 0.593 119.496 118.700 0.338 0.000 2.205 267 N HA -0.180 4.591 4.740 0.053 0.000 0.186 267 N C 1.918 177.476 175.510 0.081 0.000 1.015 267 N CA 1.357 54.532 53.050 0.209 0.000 0.862 267 N CB -0.827 37.745 38.487 0.141 0.000 0.986 267 N HN 0.448 nan 8.380 nan 0.000 0.429 268 A N 1.184 124.038 122.820 0.057 0.000 1.858 268 A HA -0.068 4.283 4.320 0.053 0.000 0.216 268 A C 2.330 179.927 177.584 0.023 0.000 1.190 268 A CA 1.011 53.063 52.037 0.024 0.000 0.617 268 A CB -0.652 18.366 19.000 0.030 0.000 0.827 268 A HN 0.217 nan 8.150 nan 0.000 0.443 269 I N -0.316 120.290 120.570 0.059 0.000 2.252 269 I HA -0.215 3.987 4.170 0.053 0.000 0.245 269 I C 2.872 179.036 176.117 0.078 0.000 1.102 269 I CA 0.936 62.330 61.300 0.157 0.000 1.385 269 I CB -0.334 37.722 38.000 0.093 0.000 1.064 269 I HN 0.347 nan 8.210 nan 0.000 0.414 270 A N 0.529 123.303 122.820 -0.077 0.000 2.070 270 A HA -0.175 4.177 4.320 0.053 0.000 0.220 270 A C 2.097 179.687 177.584 0.009 0.000 1.159 270 A CA 2.069 54.076 52.037 -0.050 0.000 0.656 270 A CB -0.902 18.089 19.000 -0.015 0.000 0.800 270 A HN 0.530 nan 8.150 nan 0.000 0.453 271 T N -5.236 109.307 114.554 -0.020 0.000 3.176 271 T HA 0.450 4.831 4.350 0.053 0.000 0.263 271 T C 1.256 175.854 174.700 -0.171 0.000 1.021 271 T CA 0.909 62.977 62.100 -0.054 0.000 0.905 271 T CB 0.133 68.987 68.868 -0.023 0.000 1.057 271 T HN 1.587 nan 8.240 nan 0.000 0.558 272 G N 2.195 110.799 108.800 -0.326 0.000 2.212 272 G HA2 -0.301 3.691 3.960 0.053 0.000 0.266 272 G HA3 -0.301 3.691 3.960 0.053 0.000 0.266 272 G C 0.322 174.681 174.900 -0.902 0.000 0.978 272 G CA 0.185 44.798 45.100 -0.811 0.000 0.632 272 G HN 0.599 nan 8.290 nan 0.000 0.537 273 K N 1.131 121.271 120.400 -0.433 0.000 3.006 273 K HA 0.293 4.645 4.320 0.053 0.000 0.265 273 K C -0.107 176.419 176.600 -0.122 0.000 1.279 273 K CA -0.394 55.749 56.287 -0.241 0.000 1.229 273 K CB -0.306 32.126 32.500 -0.114 0.000 1.555 273 K HN 0.558 nan 8.250 nan 0.000 0.300 274 Y N 2.595 122.896 120.300 0.003 0.000 2.729 274 Y HA -0.026 4.555 4.550 0.052 0.000 0.331 274 Y C -1.345 174.549 175.900 -0.010 0.000 1.208 274 Y CA -2.027 56.081 58.100 0.014 0.000 1.521 274 Y CB -0.262 38.217 38.460 0.032 0.000 1.233 274 Y HN 0.316 nan 8.280 nan 0.000 0.539 275 P HA 0.181 nan 4.420 nan 0.000 0.276 275 P C -0.843 176.476 177.300 0.032 0.000 1.244 275 P CA -0.387 62.691 63.100 -0.036 0.000 0.801 275 P CB 1.821 33.502 31.700 -0.031 0.000 1.006 276 S N 0.379 115.947 115.700 -0.220 0.000 2.570 276 S HA 0.662 5.164 4.470 0.053 0.000 0.270 276 S C -1.618 172.925 174.600 -0.095 0.000 1.149 276 S CA -0.809 57.434 58.200 0.070 0.000 0.837 276 S CB 1.463 64.707 63.200 0.072 0.000 1.124 276 S HN 0.544 nan 8.310 nan 0.000 0.465 277 W N 0.557 121.976 121.300 0.197 0.000 2.950 277 W HA 0.455 5.145 4.660 0.051 0.000 0.340 277 W C -0.926 175.741 176.519 0.248 0.000 1.139 277 W CA -0.806 56.694 57.345 0.258 0.000 1.188 277 W CB 2.547 32.230 29.460 0.370 0.000 1.426 277 W HN 0.648 nan 8.180 nan 0.000 0.531 278 T N 2.750 117.576 114.554 0.455 0.000 2.733 278 T HA 0.215 4.597 4.350 0.053 0.000 0.294 278 T C -0.661 174.231 174.700 0.320 0.000 0.956 278 T CA -0.256 62.016 62.100 0.286 0.000 0.987 278 T CB 0.294 69.264 68.868 0.170 0.000 0.920 278 T HN 0.126 nan 8.240 nan 0.000 0.470 279 F N 4.574 124.624 119.950 0.167 0.000 2.467 279 F HA 0.456 5.016 4.527 0.056 0.000 0.362 279 F C -0.570 175.278 175.800 0.080 0.000 1.090 279 F CA -0.289 57.871 58.000 0.267 0.000 1.202 279 F CB 0.178 39.434 39.000 0.428 0.000 1.113 279 F HN 0.535 nan 8.300 nan 0.000 0.541 280 Y N 5.273 125.496 120.300 -0.129 0.000 2.662 280 Y HA 0.708 5.292 4.550 0.057 0.000 0.335 280 Y C -0.293 175.543 175.900 -0.106 0.000 1.066 280 Y CA -1.344 56.731 58.100 -0.042 0.000 1.116 280 Y CB 1.736 40.167 38.460 -0.048 0.000 1.308 280 Y HN 0.426 nan 8.280 nan 0.000 0.502 281 I N -1.363 119.318 120.570 0.185 0.000 2.841 281 I HA 0.567 4.769 4.170 0.053 0.000 0.298 281 I C -1.748 174.414 176.117 0.075 0.000 1.304 281 I CA -1.073 60.284 61.300 0.095 0.000 1.019 281 I CB 2.487 40.498 38.000 0.018 0.000 1.282 281 I HN 0.505 nan 8.210 nan 0.000 0.432 282 Q N 2.746 122.604 119.800 0.097 0.000 2.306 282 Q HA 0.789 5.160 4.340 0.053 0.000 0.265 282 Q C -1.392 174.728 176.000 0.199 0.000 1.022 282 Q CA -1.021 54.891 55.803 0.182 0.000 0.853 282 Q CB 3.314 32.256 28.738 0.340 0.000 1.327 282 Q HN 0.599 nan 8.270 nan 0.000 0.449 283 V N 2.770 122.790 119.914 0.176 0.000 2.735 283 V HA 0.553 4.705 4.120 0.053 0.000 0.310 283 V C -0.732 175.422 176.094 0.099 0.000 1.061 283 V CA -0.724 61.617 62.300 0.068 0.000 0.913 283 V CB 2.008 33.641 31.823 -0.317 0.000 1.005 283 V HN 0.778 nan 8.190 nan 0.000 0.428 284 M N 4.202 123.795 119.600 -0.012 0.000 2.263 284 M HA 0.510 5.022 4.480 0.053 0.000 0.295 284 M C -0.001 176.305 176.300 0.009 0.000 1.028 284 M CA -0.288 54.899 55.300 -0.187 0.000 0.921 284 M CB 2.149 34.165 32.600 -0.974 0.000 1.601 284 M HN 0.909 nan 8.290 nan 0.000 0.440 285 T N 0.853 115.448 114.554 0.068 0.000 2.788 285 T HA 0.287 4.669 4.350 0.053 0.000 0.287 285 T C 0.722 175.554 174.700 0.219 0.000 1.007 285 T CA -0.274 61.926 62.100 0.166 0.000 1.005 285 T CB 0.486 69.439 68.868 0.141 0.000 1.012 285 T HN 0.545 nan 8.240 nan 0.000 0.530 286 F N 1.307 121.285 119.950 0.047 0.000 2.216 286 F HA 0.031 4.591 4.527 0.055 0.000 0.300 286 F C 2.257 178.115 175.800 0.098 0.000 1.085 286 F CA 1.218 59.287 58.000 0.114 0.000 1.326 286 F CB -1.080 37.952 39.000 0.054 0.000 1.027 286 F HN 0.621 nan 8.300 nan 0.000 0.497 287 N N -0.534 118.300 118.700 0.224 0.000 2.216 287 N HA -0.130 4.641 4.740 0.053 0.000 0.183 287 N C 1.662 177.219 175.510 0.078 0.000 1.017 287 N CA 0.856 53.984 53.050 0.129 0.000 0.861 287 N CB -0.278 38.267 38.487 0.097 0.000 0.986 287 N HN 0.320 nan 8.380 nan 0.000 0.428 288 Q N 0.482 120.321 119.800 0.065 0.000 2.124 288 Q HA -0.047 4.324 4.340 0.053 0.000 0.202 288 Q C 2.111 178.100 176.000 -0.018 0.000 0.977 288 Q CA 1.317 57.143 55.803 0.039 0.000 0.850 288 Q CB -0.171 28.604 28.738 0.063 0.000 0.901 288 Q HN 0.448 nan 8.270 nan 0.000 0.429 289 A N 1.093 123.865 122.820 -0.080 0.000 2.070 289 A HA -0.193 4.158 4.320 0.053 0.000 0.220 289 A C 1.832 179.380 177.584 -0.060 0.000 1.159 289 A CA 1.151 53.081 52.037 -0.178 0.000 0.656 289 A CB -0.177 18.713 19.000 -0.184 0.000 0.800 289 A HN 0.195 nan 8.150 nan 0.000 0.453 290 E N -0.501 119.707 120.200 0.014 0.000 2.152 290 E HA -0.096 4.286 4.350 0.053 0.000 0.192 290 E C 2.072 178.683 176.600 0.018 0.000 0.983 290 E CA 1.710 58.129 56.400 0.031 0.000 0.818 290 E CB -0.435 29.297 29.700 0.053 0.000 0.758 290 E HN 0.803 nan 8.360 nan 0.000 0.467 291 T N -2.278 112.291 114.554 0.024 0.000 3.060 291 T HA 0.097 4.479 4.350 0.053 0.000 0.249 291 T C 0.669 175.372 174.700 0.005 0.000 1.079 291 T CA -0.489 61.614 62.100 0.005 0.000 1.013 291 T CB -0.499 68.372 68.868 0.005 0.000 0.975 291 T HN -0.044 nan 8.240 nan 0.000 0.518 292 F N 3.443 123.308 119.950 -0.142 0.000 2.602 292 F HA 0.225 4.790 4.527 0.063 0.000 0.385 292 F C -1.321 174.359 175.800 -0.200 0.000 1.063 292 F CA -2.146 55.751 58.000 -0.172 0.000 1.233 292 F CB 0.981 39.831 39.000 -0.251 0.000 1.067 292 F HN 0.004 nan 8.300 nan 0.000 0.564 293 P HA -0.172 nan 4.420 nan 0.000 0.219 293 P C -0.711 175.998 177.300 -0.984 0.000 1.144 293 P CA 1.595 64.118 63.100 -0.962 0.000 0.806 293 P CB 0.024 30.939 31.700 -1.309 0.000 0.771 294 F N -3.066 116.579 119.950 -0.508 0.000 2.679 294 F HA 0.368 4.907 4.527 0.019 0.000 0.341 294 F C 0.669 176.509 175.800 0.067 0.000 1.095 294 F CA -1.617 56.287 58.000 -0.160 0.000 1.004 294 F CB -0.212 38.727 39.000 -0.100 0.000 1.388 294 F HN -0.455 nan 8.300 nan 0.000 0.505 295 N N 3.515 122.385 118.700 0.283 0.000 2.431 295 N HA 0.126 4.897 4.740 0.053 0.000 0.265 295 N C -1.722 173.835 175.510 0.078 0.000 1.184 295 N CA -1.955 51.166 53.050 0.119 0.000 0.943 295 N CB 0.715 39.268 38.487 0.110 0.000 1.080 295 N HN 0.203 nan 8.380 nan 0.000 0.477 296 P HA -0.071 nan 4.420 nan 0.000 0.228 296 P C 0.085 177.098 177.300 -0.478 0.000 1.151 296 P CA 0.939 63.747 63.100 -0.486 0.000 0.770 296 P CB -0.045 31.046 31.700 -1.015 0.000 0.786 297 F N -0.558 119.380 119.950 -0.020 0.000 2.664 297 F HA 0.240 4.802 4.527 0.059 0.000 0.303 297 F C 0.853 176.635 175.800 -0.031 0.000 1.092 297 F CA -1.249 56.704 58.000 -0.078 0.000 1.305 297 F CB -0.686 38.239 39.000 -0.126 0.000 1.054 297 F HN -0.155 nan 8.300 nan 0.000 0.565 298 D N 1.467 121.929 120.400 0.103 0.000 2.339 298 D HA 0.006 4.677 4.640 0.053 0.000 0.256 298 D C 1.102 177.411 176.300 0.016 0.000 1.214 298 D CA 0.052 54.095 54.000 0.073 0.000 0.877 298 D CB 1.025 41.864 40.800 0.065 0.000 1.111 298 D HN 0.105 nan 8.370 nan 0.000 0.478 299 L N 3.952 125.181 121.223 0.010 0.000 2.633 299 L HA -0.014 4.358 4.340 0.053 0.000 0.235 299 L C 1.778 178.595 176.870 -0.089 0.000 1.163 299 L CA 1.348 56.151 54.840 -0.062 0.000 0.859 299 L CB -0.580 41.455 42.059 -0.041 0.000 0.973 299 L HN 0.616 nan 8.230 nan 0.000 0.451 300 T N -3.980 110.541 114.554 -0.054 0.000 3.186 300 T HA 0.228 4.609 4.350 0.053 0.000 0.257 300 T C 0.458 175.151 174.700 -0.013 0.000 1.029 300 T CA -0.456 61.604 62.100 -0.066 0.000 0.916 300 T CB -0.051 68.790 68.868 -0.044 0.000 1.041 300 T HN -0.052 nan 8.240 nan 0.000 0.562 301 K N 1.672 122.039 120.400 -0.054 0.000 2.426 301 K HA 0.656 5.008 4.320 0.053 0.000 0.251 301 K C -0.462 176.137 176.600 -0.002 0.000 0.941 301 K CA -0.733 55.542 56.287 -0.020 0.000 0.808 301 K CB 2.753 35.240 32.500 -0.022 0.000 1.265 301 K HN 0.174 nan 8.250 nan 0.000 0.432 302 V N -2.122 117.854 119.914 0.103 0.000 3.096 302 V HA 0.636 4.788 4.120 0.053 0.000 0.319 302 V C -1.045 175.281 176.094 0.385 0.000 1.103 302 V CA -0.999 61.350 62.300 0.082 0.000 1.016 302 V CB 1.708 33.572 31.823 0.070 0.000 1.090 302 V HN 0.566 nan 8.190 nan 0.000 0.449 303 W N 1.178 122.507 121.300 0.048 0.000 2.291 303 W HA 0.580 5.266 4.660 0.045 0.000 0.312 303 W C -2.532 174.127 176.519 0.233 0.000 1.061 303 W CA -2.832 54.537 57.345 0.039 0.000 1.296 303 W CB 0.086 29.381 29.460 -0.276 0.000 1.223 303 W HN 0.421 nan 8.180 nan 0.000 0.421 304 P HA -0.100 nan 4.420 nan 0.000 0.258 304 P C 0.854 178.324 177.300 0.284 0.000 1.187 304 P CA 0.714 64.020 63.100 0.344 0.000 0.767 304 P CB 0.165 32.020 31.700 0.258 0.000 0.770 305 H N 3.154 122.352 119.070 0.213 0.000 2.460 305 H HA -0.197 4.392 4.556 0.055 0.000 0.297 305 H C 1.749 177.136 175.328 0.099 0.000 1.103 305 H CA 1.433 57.562 56.048 0.135 0.000 1.292 305 H CB -0.147 29.646 29.762 0.052 0.000 1.376 305 H HN 0.330 nan 8.280 nan 0.000 0.531 306 K N 0.559 120.712 120.400 -0.412 0.000 2.097 306 K HA -0.153 4.199 4.320 0.053 0.000 0.205 306 K C 0.802 177.318 176.600 -0.140 0.000 1.050 306 K CA 1.775 57.901 56.287 -0.268 0.000 0.938 306 K CB 0.161 32.490 32.500 -0.285 0.000 0.718 306 K HN 0.380 nan 8.250 nan 0.000 0.442 307 D N -1.040 119.295 120.400 -0.108 0.000 2.346 307 D HA -0.015 4.656 4.640 0.053 0.000 0.206 307 D C -0.317 175.573 176.300 -0.684 0.000 1.001 307 D CA 0.630 54.435 54.000 -0.326 0.000 0.871 307 D CB 0.388 41.036 40.800 -0.253 0.000 0.943 307 D HN 0.198 nan 8.370 nan 0.000 0.518 308 Y N 0.234 120.553 120.300 0.032 0.000 2.628 308 Y HA 0.317 4.894 4.550 0.044 0.000 0.354 308 Y C -2.469 173.476 175.900 0.075 0.000 1.061 308 Y CA -2.316 55.816 58.100 0.052 0.000 1.251 308 Y CB 1.525 40.048 38.460 0.105 0.000 1.098 308 Y HN -0.234 nan 8.280 nan 0.000 0.626 309 P HA 0.032 nan 4.420 nan 0.000 0.269 309 P C -0.140 177.201 177.300 0.069 0.000 1.209 309 P CA 0.022 63.170 63.100 0.080 0.000 0.776 309 P CB 0.916 32.643 31.700 0.045 0.000 0.876 310 L N 3.222 124.449 121.223 0.006 0.000 2.426 310 L HA 0.272 4.643 4.340 0.053 0.000 0.271 310 L C 0.457 177.394 176.870 0.111 0.000 1.169 310 L CA 0.069 54.894 54.840 -0.025 0.000 0.836 310 L CB -0.064 41.837 42.059 -0.262 0.000 1.112 310 L HN 0.252 nan 8.230 nan 0.000 0.465 311 I N 4.871 125.540 120.570 0.165 0.000 2.382 311 I HA 0.294 4.496 4.170 0.053 0.000 0.286 311 I C -2.069 174.138 176.117 0.151 0.000 1.002 311 I CA -2.093 59.294 61.300 0.144 0.000 1.135 311 I CB 1.919 39.992 38.000 0.121 0.000 1.288 311 I HN 0.360 nan 8.210 nan 0.000 0.448 312 P HA 0.053 nan 4.420 nan 0.000 0.269 312 P C 0.077 177.272 177.300 -0.175 0.000 1.209 312 P CA 0.088 62.991 63.100 -0.329 0.000 0.776 312 P CB 2.250 33.567 31.700 -0.639 0.000 0.876 313 V N 1.339 121.265 119.914 0.021 0.000 3.177 313 V HA 0.425 4.577 4.120 0.053 0.000 0.219 313 V C 1.021 177.300 176.094 0.309 0.000 1.344 313 V CA 1.256 63.708 62.300 0.253 0.000 1.324 313 V CB 0.226 32.303 31.823 0.423 0.000 1.165 313 V HN 0.862 nan 8.190 nan 0.000 0.510 314 G N -0.293 108.709 108.800 0.336 0.000 2.578 314 G HA2 0.518 4.510 3.960 0.053 0.000 0.302 314 G HA3 0.518 4.510 3.960 0.053 0.000 0.302 314 G C -1.990 173.031 174.900 0.202 0.000 1.243 314 G CA -0.422 44.764 45.100 0.142 0.000 0.843 314 G HN -0.052 nan 8.290 nan 0.000 0.486 315 K N -0.167 120.264 120.400 0.052 0.000 2.385 315 K HA 0.649 5.001 4.320 0.053 0.000 0.248 315 K C -1.221 175.531 176.600 0.253 0.000 0.955 315 K CA -0.625 55.771 56.287 0.182 0.000 0.816 315 K CB 2.351 34.915 32.500 0.107 0.000 1.250 315 K HN 0.342 nan 8.250 nan 0.000 0.434 316 L N 2.187 123.600 121.223 0.317 0.000 2.319 316 L HA 0.465 4.837 4.340 0.053 0.000 0.281 316 L C -0.822 176.153 176.870 0.174 0.000 1.005 316 L CA -1.063 53.925 54.840 0.247 0.000 0.828 316 L CB 1.826 44.037 42.059 0.253 0.000 1.227 316 L HN 0.138 nan 8.230 nan 0.000 0.415 317 V N 5.042 124.866 119.914 -0.150 0.000 2.487 317 V HA 0.442 4.594 4.120 0.053 0.000 0.298 317 V C -0.143 175.844 176.094 -0.179 0.000 1.028 317 V CA -0.485 61.686 62.300 -0.215 0.000 0.860 317 V CB 2.321 33.765 31.823 -0.631 0.000 0.991 317 V HN 0.520 nan 8.190 nan 0.000 0.427 318 L N 5.393 126.644 121.223 0.047 0.000 2.276 318 L HA 0.528 4.900 4.340 0.053 0.000 0.286 318 L C 0.248 177.101 176.870 -0.028 0.000 1.024 318 L CA -0.311 54.560 54.840 0.052 0.000 0.826 318 L CB 1.297 43.479 42.059 0.205 0.000 1.211 318 L HN 0.886 nan 8.230 nan 0.000 0.422 319 N N 2.526 121.111 118.700 -0.192 0.000 2.240 319 N HA 0.107 4.879 4.740 0.053 0.000 0.240 319 N C -0.129 175.191 175.510 -0.317 0.000 1.277 319 N CA -0.488 52.192 53.050 -0.617 0.000 0.873 319 N CB 0.662 38.504 38.487 -1.074 0.000 1.222 319 N HN 0.477 nan 8.380 nan 0.000 0.507 320 R N 0.371 120.843 120.500 -0.047 0.000 2.515 320 R HA 0.360 4.732 4.340 0.053 0.000 0.291 320 R C -1.253 175.136 176.300 0.148 0.000 1.046 320 R CA -0.513 55.619 56.100 0.054 0.000 0.914 320 R CB 0.905 31.261 30.300 0.094 0.000 1.191 320 R HN -0.016 nan 8.270 nan 0.000 0.435 321 N N 3.112 121.848 118.700 0.059 0.000 2.424 321 N HA 0.328 5.100 4.740 0.053 0.000 0.257 321 N C -2.428 173.243 175.510 0.267 0.000 1.250 321 N CA -1.471 51.613 53.050 0.056 0.000 0.946 321 N CB 0.785 39.083 38.487 -0.314 0.000 1.175 321 N HN 0.374 nan 8.380 nan 0.000 0.477 322 P HA 0.172 nan 4.420 nan 0.000 0.277 322 P C 0.474 177.973 177.300 0.331 0.000 1.240 322 P CA -0.387 62.962 63.100 0.415 0.000 0.798 322 P CB 0.996 32.920 31.700 0.373 0.000 0.979 323 V N 0.237 120.296 119.914 0.241 0.000 2.685 323 V HA 0.076 4.228 4.120 0.053 0.000 0.244 323 V C 0.756 176.982 176.094 0.220 0.000 1.054 323 V CA 1.149 63.579 62.300 0.217 0.000 1.076 323 V CB -0.475 31.433 31.823 0.142 0.000 0.725 323 V HN 0.637 nan 8.190 nan 0.000 0.467 324 N N -1.049 117.777 118.700 0.209 0.000 2.549 324 N HA 0.124 4.895 4.740 0.053 0.000 0.281 324 N C 0.227 175.895 175.510 0.264 0.000 1.084 324 N CA -0.384 52.798 53.050 0.220 0.000 0.862 324 N CB 1.730 40.324 38.487 0.179 0.000 1.333 324 N HN 0.226 nan 8.380 nan 0.000 0.523 325 Y N 4.508 124.921 120.300 0.188 0.000 2.114 325 Y HA -0.274 4.308 4.550 0.052 0.000 0.282 325 Y C 1.709 177.716 175.900 0.178 0.000 1.165 325 Y CA 1.934 60.144 58.100 0.183 0.000 1.148 325 Y CB -0.143 38.414 38.460 0.161 0.000 0.972 325 Y HN 0.644 nan 8.280 nan 0.000 0.504 326 F N 0.289 120.413 119.950 0.290 0.000 2.010 326 F HA -0.275 4.284 4.527 0.053 0.000 0.296 326 F C 2.468 178.305 175.800 0.060 0.000 1.146 326 F CA 2.224 60.332 58.000 0.180 0.000 1.181 326 F CB -0.963 38.129 39.000 0.154 0.000 0.965 326 F HN 0.097 nan 8.300 nan 0.000 0.480 327 A N -0.281 122.651 122.820 0.186 0.000 1.908 327 A HA -0.245 4.107 4.320 0.053 0.000 0.218 327 A C 2.025 179.579 177.584 -0.050 0.000 1.181 327 A CA 2.214 54.279 52.037 0.047 0.000 0.627 327 A CB -0.872 18.214 19.000 0.144 0.000 0.818 327 A HN 0.653 nan 8.150 nan 0.000 0.445 328 E N -1.433 118.768 120.200 0.002 0.000 2.340 328 E HA 0.090 4.472 4.350 0.053 0.000 0.194 328 E C 1.560 178.146 176.600 -0.022 0.000 0.996 328 E CA 0.713 57.149 56.400 0.060 0.000 0.869 328 E CB 0.292 30.119 29.700 0.212 0.000 0.835 328 E HN 0.434 nan 8.360 nan 0.000 0.493 329 V N 0.139 119.897 119.914 -0.259 0.000 2.840 329 V HA -0.057 4.094 4.120 0.053 0.000 0.234 329 V C 1.997 177.844 176.094 -0.411 0.000 1.159 329 V CA 0.730 62.760 62.300 -0.449 0.000 1.194 329 V CB -0.007 31.250 31.823 -0.942 0.000 0.971 329 V HN 0.012 nan 8.190 nan 0.000 0.494 330 E N 0.946 120.873 120.200 -0.454 0.000 2.118 330 E HA -0.251 4.130 4.350 0.053 0.000 0.195 330 E C 2.094 178.507 176.600 -0.312 0.000 0.992 330 E CA 1.756 58.004 56.400 -0.253 0.000 0.804 330 E CB -0.170 29.448 29.700 -0.138 0.000 0.741 330 E HN 0.626 nan 8.360 nan 0.000 0.458 331 Q N -0.381 119.161 119.800 -0.430 0.000 2.451 331 Q HA 0.122 4.493 4.340 0.053 0.000 0.206 331 Q C 0.478 176.323 176.000 -0.258 0.000 0.947 331 Q CA -0.186 55.406 55.803 -0.351 0.000 0.937 331 Q CB 0.208 28.721 28.738 -0.375 0.000 1.025 331 Q HN 0.374 nan 8.270 nan 0.000 0.511 332 I N 1.165 121.576 120.570 -0.265 0.000 2.692 332 I HA 0.061 4.263 4.170 0.053 0.000 0.284 332 I C -0.677 175.166 176.117 -0.457 0.000 1.159 332 I CA -0.142 60.946 61.300 -0.354 0.000 1.423 332 I CB 0.565 38.328 38.000 -0.395 0.000 1.380 332 I HN -0.043 nan 8.210 nan 0.000 0.580 333 A N 7.746 130.199 122.820 -0.612 0.000 2.353 333 A HA 0.661 5.012 4.320 0.053 0.000 0.299 333 A C -1.308 175.895 177.584 -0.635 0.000 1.089 333 A CA -0.427 51.177 52.037 -0.722 0.000 0.736 333 A CB 0.569 18.941 19.000 -1.046 0.000 1.195 333 A HN 0.586 nan 8.150 nan 0.000 0.447 334 F N 1.677 121.590 119.950 -0.061 0.000 2.427 334 F HA 0.419 4.979 4.527 0.054 0.000 0.346 334 F C -0.112 175.749 175.800 0.100 0.000 1.120 334 F CA -0.398 57.582 58.000 -0.033 0.000 1.033 334 F CB 1.966 40.900 39.000 -0.110 0.000 1.126 334 F HN 0.436 nan 8.300 nan 0.000 0.462 335 D N 5.327 125.833 120.400 0.177 0.000 2.425 335 D HA 0.222 4.893 4.640 0.053 0.000 0.240 335 D C -2.000 174.275 176.300 -0.042 0.000 1.080 335 D CA -1.472 52.600 54.000 0.120 0.000 0.836 335 D CB 2.109 43.028 40.800 0.198 0.000 1.125 335 D HN 0.181 nan 8.370 nan 0.000 0.525 336 P HA -0.161 nan 4.420 nan 0.000 0.219 336 P C 1.406 178.713 177.300 0.013 0.000 1.146 336 P CA 1.093 64.093 63.100 -0.166 0.000 0.808 336 P CB 0.274 31.784 31.700 -0.317 0.000 0.779 337 S N -1.853 113.864 115.700 0.028 0.000 2.474 337 S HA -0.104 4.397 4.470 0.053 0.000 0.235 337 S C 0.880 175.533 174.600 0.089 0.000 0.997 337 S CA 0.450 58.695 58.200 0.076 0.000 0.949 337 S CB -1.391 61.859 63.200 0.084 0.000 0.766 337 S HN 0.247 nan 8.310 nan 0.000 0.517 338 N N 1.818 120.571 118.700 0.088 0.000 2.498 338 N HA 0.287 5.058 4.740 0.053 0.000 0.277 338 N C -1.016 174.596 175.510 0.170 0.000 1.208 338 N CA 0.175 53.282 53.050 0.096 0.000 1.029 338 N CB -0.033 38.496 38.487 0.071 0.000 1.403 338 N HN 0.401 nan 8.380 nan 0.000 0.500 339 M N 2.915 122.578 119.600 0.105 0.000 2.204 339 M HA 0.392 4.904 4.480 0.053 0.000 0.293 339 M C -2.368 173.884 176.300 -0.081 0.000 0.994 339 M CA -1.785 53.532 55.300 0.028 0.000 0.925 339 M CB 2.446 35.078 32.600 0.053 0.000 1.577 339 M HN 0.193 nan 8.290 nan 0.000 0.439 340 P HA 0.400 nan 4.420 nan 0.000 0.276 340 P C -2.836 174.354 177.300 -0.184 0.000 1.261 340 P CA -1.490 61.497 63.100 -0.189 0.000 0.800 340 P CB -0.485 31.059 31.700 -0.260 0.000 1.066 341 P HA 0.086 nan 4.420 nan 0.000 0.262 341 P C 0.944 178.176 177.300 -0.114 0.000 1.182 341 P CA 1.502 64.551 63.100 -0.086 0.000 0.761 341 P CB -0.235 31.428 31.700 -0.062 0.000 0.795 342 G N 2.686 111.445 108.800 -0.068 0.000 2.307 342 G HA2 -0.173 3.819 3.960 0.053 0.000 0.210 342 G HA3 -0.173 3.819 3.960 0.053 0.000 0.210 342 G C -0.044 174.831 174.900 -0.041 0.000 1.005 342 G CA -0.402 44.669 45.100 -0.048 0.000 0.634 342 G HN 0.481 nan 8.290 nan 0.000 0.496 343 I N 1.538 122.040 120.570 -0.113 0.000 2.418 343 I HA 0.607 4.809 4.170 0.053 0.000 0.287 343 I C -0.246 175.891 176.117 0.034 0.000 1.008 343 I CA -0.636 60.619 61.300 -0.076 0.000 1.104 343 I CB 1.857 39.632 38.000 -0.375 0.000 1.264 343 I HN 0.127 nan 8.210 nan 0.000 0.438 344 E N 3.454 123.757 120.200 0.172 0.000 2.445 344 E HA 0.755 5.137 4.350 0.053 0.000 0.273 344 E C -0.897 175.908 176.600 0.343 0.000 0.961 344 E CA -1.059 55.469 56.400 0.214 0.000 0.807 344 E CB 2.357 32.163 29.700 0.177 0.000 1.362 344 E HN 0.626 nan 8.360 nan 0.000 0.453 345 A N 0.745 123.713 122.820 0.247 0.000 2.257 345 A HA 0.584 4.936 4.320 0.053 0.000 0.289 345 A C -0.018 177.624 177.584 0.098 0.000 1.095 345 A CA -0.266 51.858 52.037 0.145 0.000 0.836 345 A CB 0.631 19.652 19.000 0.035 0.000 1.111 345 A HN 0.531 nan 8.150 nan 0.000 0.497 346 S N -0.294 115.367 115.700 -0.065 0.000 2.739 346 S HA 0.672 5.174 4.470 0.053 0.000 0.306 346 S C -2.343 172.072 174.600 -0.309 0.000 1.115 346 S CA -1.151 56.990 58.200 -0.099 0.000 0.985 346 S CB 1.523 64.646 63.200 -0.128 0.000 1.133 346 S HN 0.501 nan 8.310 nan 0.000 0.541 347 P HA 0.057 nan 4.420 nan 0.000 0.252 347 P C -0.298 176.774 177.300 -0.379 0.000 1.265 347 P CA 0.118 62.916 63.100 -0.503 0.000 0.775 347 P CB -0.581 30.762 31.700 -0.596 0.000 1.128 348 D N 1.478 121.697 120.400 -0.301 0.000 2.426 348 D HA -0.051 4.621 4.640 0.053 0.000 0.261 348 D C 1.172 177.415 176.300 -0.096 0.000 1.245 348 D CA 0.321 54.272 54.000 -0.082 0.000 0.917 348 D CB 0.714 41.499 40.800 -0.026 0.000 1.123 348 D HN 0.023 nan 8.370 nan 0.000 0.508 349 K N 3.505 123.884 120.400 -0.036 0.000 2.052 349 K HA -0.226 4.125 4.320 0.053 0.000 0.215 349 K C 2.048 178.636 176.600 -0.020 0.000 1.053 349 K CA 1.271 57.544 56.287 -0.023 0.000 0.934 349 K CB -0.133 32.383 32.500 0.026 0.000 0.717 349 K HN 0.520 nan 8.250 nan 0.000 0.450 350 M N 0.523 120.137 119.600 0.022 0.000 2.073 350 M HA -0.178 4.334 4.480 0.053 0.000 0.258 350 M C 2.419 178.670 176.300 -0.083 0.000 1.070 350 M CA 1.357 56.680 55.300 0.038 0.000 1.103 350 M CB -1.095 31.599 32.600 0.157 0.000 1.321 350 M HN 0.186 nan 8.290 nan 0.000 0.405 351 L N 1.048 122.087 121.223 -0.306 0.000 2.012 351 L HA -0.206 4.165 4.340 0.053 0.000 0.210 351 L C 2.491 179.191 176.870 -0.283 0.000 1.073 351 L CA 1.898 56.343 54.840 -0.658 0.000 0.748 351 L CB -0.979 40.497 42.059 -0.971 0.000 0.891 351 L HN 0.332 nan 8.230 nan 0.000 0.431 352 Q N -0.177 119.510 119.800 -0.189 0.000 2.112 352 Q HA -0.183 4.188 4.340 0.053 0.000 0.206 352 Q C 2.126 178.111 176.000 -0.026 0.000 0.987 352 Q CA 1.804 57.550 55.803 -0.096 0.000 0.858 352 Q CB -0.919 27.764 28.738 -0.091 0.000 0.905 352 Q HN 0.704 nan 8.270 nan 0.000 0.420 353 G N 0.883 109.672 108.800 -0.019 0.000 2.418 353 G HA2 -0.257 3.735 3.960 0.053 0.000 0.217 353 G HA3 -0.257 3.735 3.960 0.053 0.000 0.217 353 G C 1.527 176.487 174.900 0.100 0.000 1.158 353 G CA 0.505 45.633 45.100 0.047 0.000 0.771 353 G HN 0.282 nan 8.290 nan 0.000 0.545 354 R N -0.590 119.934 120.500 0.039 0.000 2.120 354 R HA 0.013 4.385 4.340 0.053 0.000 0.234 354 R C 2.376 178.775 176.300 0.165 0.000 1.123 354 R CA 0.478 56.668 56.100 0.151 0.000 0.975 354 R CB -0.415 29.932 30.300 0.080 0.000 0.866 354 R HN 0.222 nan 8.270 nan 0.000 0.446 355 L N -0.051 121.218 121.223 0.078 0.000 2.089 355 L HA -0.219 4.153 4.340 0.053 0.000 0.213 355 L C 1.981 178.948 176.870 0.162 0.000 1.079 355 L CA 1.713 56.608 54.840 0.093 0.000 0.758 355 L CB -0.780 41.324 42.059 0.073 0.000 0.891 355 L HN 0.124 nan 8.230 nan 0.000 0.433 356 F N -0.254 119.727 119.950 0.051 0.000 2.123 356 F HA 0.067 4.625 4.527 0.052 0.000 0.289 356 F C 2.365 178.196 175.800 0.052 0.000 1.099 356 F CA 1.015 59.043 58.000 0.048 0.000 1.234 356 F CB -0.734 38.278 39.000 0.019 0.000 1.034 356 F HN -0.011 nan 8.300 nan 0.000 0.479 357 A N 0.484 123.161 122.820 -0.239 0.000 1.881 357 A HA -0.305 4.047 4.320 0.053 0.000 0.219 357 A C 2.156 179.470 177.584 -0.450 0.000 1.215 357 A CA 2.417 54.198 52.037 -0.427 0.000 0.648 357 A CB -1.888 16.986 19.000 -0.210 0.000 0.832 357 A HN 0.637 nan 8.150 nan 0.000 0.455 358 Y N 0.431 120.539 120.300 -0.320 0.000 2.053 358 Y HA -0.183 4.398 4.550 0.052 0.000 0.277 358 Y C 0.194 175.848 175.900 -0.410 0.000 1.159 358 Y CA 2.119 59.988 58.100 -0.384 0.000 1.125 358 Y CB -1.490 36.879 38.460 -0.152 0.000 0.969 358 Y HN 0.349 nan 8.280 nan 0.000 0.492 359 P HA -0.167 nan 4.420 nan 0.000 0.217 359 P C 0.757 177.993 177.300 -0.105 0.000 1.150 359 P CA 2.147 65.319 63.100 0.120 0.000 0.832 359 P CB -0.014 31.799 31.700 0.188 0.000 0.787 360 D N -0.461 119.750 120.400 -0.315 0.000 2.087 360 D HA -0.165 4.507 4.640 0.053 0.000 0.192 360 D C 2.179 178.313 176.300 -0.276 0.000 0.993 360 D CA 2.067 55.843 54.000 -0.373 0.000 0.828 360 D CB -0.932 39.370 40.800 -0.830 0.000 0.968 360 D HN -0.026 nan 8.370 nan 0.000 0.448 361 T N -1.773 112.556 114.554 -0.375 0.000 2.803 361 T HA -0.196 4.186 4.350 0.053 0.000 0.269 361 T C 1.622 176.175 174.700 -0.245 0.000 1.052 361 T CA 1.817 63.739 62.100 -0.297 0.000 1.136 361 T CB -0.504 68.122 68.868 -0.402 0.000 0.864 361 T HN 0.348 nan 8.240 nan 0.000 0.467 362 H N -0.083 118.792 119.070 -0.325 0.000 2.387 362 H HA 0.079 4.666 4.556 0.053 0.000 0.299 362 H C 2.651 177.672 175.328 -0.512 0.000 1.090 362 H CA 1.130 56.825 56.048 -0.588 0.000 1.332 362 H CB 0.088 29.145 29.762 -1.174 0.000 1.386 362 H HN 0.262 nan 8.280 nan 0.000 0.516 363 R N -0.598 119.797 120.500 -0.174 0.000 2.152 363 R HA -0.147 4.225 4.340 0.053 0.000 0.232 363 R C 1.942 178.256 176.300 0.024 0.000 1.117 363 R CA 1.415 57.520 56.100 0.008 0.000 0.981 363 R CB -0.108 30.241 30.300 0.082 0.000 0.870 363 R HN 0.480 nan 8.270 nan 0.000 0.451 364 H N 0.423 119.444 119.070 -0.082 0.000 2.329 364 H HA 0.061 4.649 4.556 0.053 0.000 0.306 364 H C 2.149 177.447 175.328 -0.050 0.000 1.062 364 H CA 1.381 57.395 56.048 -0.056 0.000 1.364 364 H CB 0.124 29.846 29.762 -0.066 0.000 1.409 364 H HN -0.068 nan 8.280 nan 0.000 0.519 365 R N -0.313 120.089 120.500 -0.164 0.000 2.096 365 R HA -0.043 4.328 4.340 0.053 0.000 0.235 365 R C 1.530 177.742 176.300 -0.148 0.000 1.127 365 R CA 1.874 57.860 56.100 -0.190 0.000 0.968 365 R CB 0.021 30.293 30.300 -0.046 0.000 0.861 365 R HN 0.431 nan 8.270 nan 0.000 0.440 366 L N -1.927 119.226 121.223 -0.116 0.000 2.433 366 L HA 0.405 4.776 4.340 0.053 0.000 0.200 366 L C 0.805 177.661 176.870 -0.024 0.000 1.059 366 L CA 0.274 55.073 54.840 -0.069 0.000 0.835 366 L CB 0.678 42.696 42.059 -0.067 0.000 1.076 366 L HN 0.414 nan 8.230 nan 0.000 0.481 367 G N -1.428 107.373 108.800 0.002 0.000 2.347 367 G HA2 0.020 4.012 3.960 0.053 0.000 0.321 367 G HA3 0.020 4.012 3.960 0.053 0.000 0.321 367 G C -2.727 172.243 174.900 0.118 0.000 1.412 367 G CA -0.738 44.384 45.100 0.036 0.000 0.990 367 G HN -0.268 nan 8.290 nan 0.000 0.637 368 P HA -0.084 nan 4.420 nan 0.000 0.215 368 P C 0.995 178.303 177.300 0.013 0.000 1.157 368 P CA 1.562 64.705 63.100 0.071 0.000 0.874 368 P CB -0.015 31.696 31.700 0.019 0.000 0.790 369 N N -1.372 117.260 118.700 -0.112 0.000 2.575 369 N HA 0.044 4.815 4.740 0.053 0.000 0.275 369 N C 0.686 176.024 175.510 -0.286 0.000 1.202 369 N CA -0.318 52.491 53.050 -0.402 0.000 0.945 369 N CB -0.564 37.519 38.487 -0.674 0.000 1.247 369 N HN 0.325 nan 8.380 nan 0.000 0.510 370 Y N -1.386 118.816 120.300 -0.163 0.000 2.569 370 Y HA -0.003 4.579 4.550 0.053 0.000 0.293 370 Y C 1.105 176.947 175.900 -0.097 0.000 1.144 370 Y CA 0.612 58.642 58.100 -0.117 0.000 1.321 370 Y CB -0.208 38.190 38.460 -0.103 0.000 0.982 370 Y HN 0.152 nan 8.280 nan 0.000 0.558 371 L N -0.009 120.882 121.223 -0.552 0.000 2.492 371 L HA -0.029 4.343 4.340 0.053 0.000 0.223 371 L C 1.794 178.666 176.870 0.003 0.000 1.132 371 L CA 0.596 55.227 54.840 -0.347 0.000 0.850 371 L CB -0.514 41.305 42.059 -0.399 0.000 0.966 371 L HN 0.446 nan 8.230 nan 0.000 0.454 372 H N -0.460 118.536 119.070 -0.123 0.000 2.548 372 H HA 0.146 4.734 4.556 0.053 0.000 0.268 372 H C 0.754 176.057 175.328 -0.043 0.000 0.975 372 H CA -0.473 55.535 56.048 -0.067 0.000 1.195 372 H CB 0.462 30.196 29.762 -0.046 0.000 1.397 372 H HN 0.204 nan 8.280 nan 0.000 0.572 373 I N 2.821 123.438 120.570 0.079 0.000 2.662 373 I HA -0.072 4.130 4.170 0.053 0.000 0.285 373 I C -1.367 174.759 176.117 0.014 0.000 1.161 373 I CA -1.510 59.811 61.300 0.035 0.000 1.415 373 I CB 0.894 38.900 38.000 0.009 0.000 1.385 373 I HN -0.050 nan 8.210 nan 0.000 0.552 374 P HA -0.297 nan 4.420 nan 0.000 0.216 374 P C 1.733 179.018 177.300 -0.025 0.000 1.151 374 P CA 1.308 64.383 63.100 -0.041 0.000 0.953 374 P CB 0.119 31.778 31.700 -0.069 0.000 0.789 375 V N -0.824 119.076 119.914 -0.024 0.000 2.688 375 V HA -0.219 3.933 4.120 0.053 0.000 0.256 375 V C 1.550 177.707 176.094 0.106 0.000 1.084 375 V CA 2.139 64.462 62.300 0.037 0.000 1.103 375 V CB -1.019 30.821 31.823 0.027 0.000 0.688 375 V HN 0.134 nan 8.190 nan 0.000 0.480 376 N N -0.327 118.394 118.700 0.035 0.000 2.356 376 N HA 0.062 4.834 4.740 0.053 0.000 0.178 376 N C 0.713 176.257 175.510 0.057 0.000 1.075 376 N CA 0.844 53.895 53.050 0.001 0.000 0.889 376 N CB -0.216 38.242 38.487 -0.049 0.000 0.999 376 N HN 0.731 nan 8.380 nan 0.000 0.464 377 C N 2.418 121.779 119.300 0.102 0.000 2.527 377 C HA 0.411 4.903 4.460 0.053 0.000 0.396 377 C C -1.954 173.166 174.990 0.217 0.000 1.289 377 C CA -2.024 57.057 59.018 0.105 0.000 2.047 377 C CB 1.161 28.935 27.740 0.057 0.000 2.568 377 C HN 0.189 nan 8.230 nan 0.000 0.573 378 P HA 0.022 nan 4.420 nan 0.000 0.244 378 P C 0.310 177.658 177.300 0.081 0.000 1.723 378 P CA 0.331 63.503 63.100 0.120 0.000 1.110 378 P CB -0.752 30.964 31.700 0.026 0.000 1.972 379 Y N 1.333 121.659 120.300 0.043 0.000 2.483 379 Y HA -0.027 4.554 4.550 0.053 0.000 0.291 379 Y C 1.683 177.563 175.900 -0.035 0.000 1.143 379 Y CA 0.524 58.597 58.100 -0.045 0.000 1.289 379 Y CB -0.633 37.746 38.460 -0.135 0.000 0.983 379 Y HN -0.047 nan 8.280 nan 0.000 0.556 380 R N 1.046 121.319 120.500 -0.378 0.000 2.300 380 R HA 0.422 4.794 4.340 0.053 0.000 0.199 380 R C 0.207 176.439 176.300 -0.113 0.000 0.920 380 R CA 0.620 56.558 56.100 -0.269 0.000 1.046 380 R CB 0.049 30.147 30.300 -0.336 0.000 0.984 380 R HN 0.435 nan 8.270 nan 0.000 0.493 381 A N 0.735 123.509 122.820 -0.078 0.000 2.386 381 A HA 0.615 4.967 4.320 0.053 0.000 0.308 381 A C -0.716 176.845 177.584 -0.039 0.000 1.128 381 A CA -0.702 51.304 52.037 -0.053 0.000 0.789 381 A CB 1.536 20.506 19.000 -0.050 0.000 1.325 381 A HN 0.104 nan 8.150 nan 0.000 0.437 382 R N 1.216 121.690 120.500 -0.043 0.000 2.215 382 R HA 0.508 4.880 4.340 0.053 0.000 0.336 382 R C -1.501 174.764 176.300 -0.059 0.000 0.996 382 R CA -0.313 55.759 56.100 -0.047 0.000 0.847 382 R CB 0.738 31.010 30.300 -0.047 0.000 1.127 382 R HN 0.471 nan 8.270 nan 0.000 0.465 383 V N 4.144 124.020 119.914 -0.063 0.000 2.427 383 V HA 0.400 4.551 4.120 0.053 0.000 0.268 383 V C 0.023 176.058 176.094 -0.100 0.000 1.046 383 V CA -0.089 62.166 62.300 -0.075 0.000 0.970 383 V CB 0.928 32.710 31.823 -0.068 0.000 1.001 383 V HN 0.867 nan 8.190 nan 0.000 0.476 384 A N 6.495 129.242 122.820 -0.121 0.000 2.446 384 A HA 0.803 5.154 4.320 0.053 0.000 0.282 384 A C -0.270 177.165 177.584 -0.248 0.000 1.102 384 A CA -0.672 51.260 52.037 -0.175 0.000 0.737 384 A CB 0.969 19.875 19.000 -0.157 0.000 1.212 384 A HN 0.907 nan 8.150 nan 0.000 0.434 385 N N 0.021 118.519 118.700 -0.336 0.000 3.526 385 N HA 0.283 5.055 4.740 0.053 0.000 0.328 385 N C -1.047 174.063 175.510 -0.667 0.000 1.601 385 N CA -0.617 52.163 53.050 -0.451 0.000 0.834 385 N CB 0.626 39.012 38.487 -0.169 0.000 1.983 385 N HN 0.276 nan 8.380 nan 0.000 0.579 386 Y N 0.052 120.333 120.300 -0.032 0.000 2.658 386 Y HA 0.311 4.892 4.550 0.053 0.000 0.276 386 Y C 0.112 176.033 175.900 0.034 0.000 1.167 386 Y CA -0.423 57.686 58.100 0.015 0.000 1.230 386 Y CB 0.389 38.876 38.460 0.044 0.000 1.144 386 Y HN 0.162 nan 8.280 nan 0.000 0.529 387 Q N 1.417 121.257 119.800 0.066 0.000 2.243 387 Q HA 0.530 4.901 4.340 0.053 0.000 0.252 387 Q C -0.174 175.860 176.000 0.058 0.000 0.909 387 Q CA -0.519 55.325 55.803 0.070 0.000 0.922 387 Q CB 1.370 30.136 28.738 0.045 0.000 1.215 387 Q HN 0.154 nan 8.270 nan 0.000 0.427 388 R N 1.664 122.205 120.500 0.069 0.000 2.764 388 R HA 0.341 4.712 4.340 0.053 0.000 0.270 388 R C -0.684 175.651 176.300 0.059 0.000 1.014 388 R CA -0.651 55.487 56.100 0.064 0.000 0.904 388 R CB 1.118 31.459 30.300 0.068 0.000 1.236 388 R HN 0.713 nan 8.270 nan 0.000 0.466 389 D N -0.066 120.369 120.400 0.059 0.000 3.301 389 D HA -0.189 4.482 4.640 0.053 0.000 0.217 389 D C 0.487 176.809 176.300 0.038 0.000 1.548 389 D CA 2.107 56.137 54.000 0.050 0.000 1.118 389 D CB -1.016 39.809 40.800 0.042 0.000 0.684 389 D HN 0.915 nan 8.370 nan 0.000 0.821 390 G N -1.555 107.261 108.800 0.027 0.000 2.699 390 G HA2 0.132 4.124 3.960 0.053 0.000 0.686 390 G HA3 0.132 4.124 3.960 0.053 0.000 0.686 390 G C -2.886 172.018 174.900 0.007 0.000 1.301 390 G CA -0.426 44.681 45.100 0.012 0.000 0.816 390 G HN 0.528 nan 8.290 nan 0.000 0.595 391 P HA 0.313 nan 4.420 nan 0.000 0.265 391 P C 0.762 178.061 177.300 -0.001 0.000 1.187 391 P CA 0.303 63.406 63.100 0.005 0.000 0.766 391 P CB 0.230 31.933 31.700 0.004 0.000 0.820 392 M N -0.602 119.008 119.600 0.016 0.000 2.460 392 M HA -0.191 4.321 4.480 0.053 0.000 0.182 392 M C -0.264 176.069 176.300 0.056 0.000 0.903 392 M CA 0.264 55.582 55.300 0.031 0.000 0.555 392 M CB -2.529 30.087 32.600 0.026 0.000 1.106 392 M HN 0.381 nan 8.290 nan 0.000 0.867 393 C N 2.752 122.099 119.300 0.078 0.000 2.383 393 C HA 0.372 4.863 4.460 0.053 0.000 0.350 393 C C 1.591 176.673 174.990 0.154 0.000 1.173 393 C CA -0.284 58.829 59.018 0.159 0.000 1.645 393 C CB -0.363 27.447 27.740 0.117 0.000 2.221 393 C HN 0.672 nan 8.230 nan 0.000 0.528 394 M N 3.962 123.705 119.600 0.239 0.000 2.453 394 M HA 0.178 4.690 4.480 0.053 0.000 0.239 394 M C 1.427 177.715 176.300 -0.019 0.000 1.151 394 M CA 0.797 56.156 55.300 0.097 0.000 0.989 394 M CB -0.318 32.346 32.600 0.106 0.000 1.548 394 M HN 0.764 nan 8.290 nan 0.000 0.479 395 Q N -0.093 119.649 119.800 -0.096 0.000 2.514 395 Q HA 0.144 4.516 4.340 0.053 0.000 0.191 395 Q C 0.542 176.490 176.000 -0.086 0.000 0.968 395 Q CA 0.988 56.699 55.803 -0.153 0.000 0.852 395 Q CB 0.670 29.220 28.738 -0.315 0.000 1.051 395 Q HN 0.427 nan 8.270 nan 0.000 0.604 396 D N -2.278 118.076 120.400 -0.078 0.000 2.599 396 D HA -0.075 4.597 4.640 0.053 0.000 0.472 396 D C -0.499 175.781 176.300 -0.033 0.000 1.161 396 D CA -0.008 53.965 54.000 -0.045 0.000 1.048 396 D CB -1.002 39.768 40.800 -0.049 0.000 1.602 396 D HN 0.417 nan 8.370 nan 0.000 0.380 397 N N 1.752 120.431 118.700 -0.035 0.000 2.721 397 N HA -0.261 4.511 4.740 0.053 0.000 0.249 397 N C -0.606 174.891 175.510 -0.021 0.000 1.072 397 N CA 0.994 54.040 53.050 -0.007 0.000 0.710 397 N CB -0.736 37.762 38.487 0.020 0.000 0.993 397 N HN 0.371 nan 8.380 nan 0.000 0.547 398 Q N -2.847 116.923 119.800 -0.050 0.000 2.461 398 Q HA -0.282 4.089 4.340 0.053 0.000 0.273 398 Q C 1.144 177.122 176.000 -0.037 0.000 1.163 398 Q CA 1.015 56.784 55.803 -0.057 0.000 0.929 398 Q CB -1.830 26.863 28.738 -0.076 0.000 1.334 398 Q HN 0.875 nan 8.270 nan 0.000 0.499 399 G N -0.515 108.269 108.800 -0.026 0.000 2.627 399 G HA2 -0.366 3.625 3.960 0.053 0.000 0.312 399 G HA3 -0.366 3.625 3.960 0.053 0.000 0.312 399 G C 0.546 175.444 174.900 -0.004 0.000 1.299 399 G CA 0.339 45.430 45.100 -0.015 0.000 0.989 399 G HN 0.903 nan 8.290 nan 0.000 0.547 400 G N 0.450 109.250 108.800 -0.001 0.000 3.371 400 G HA2 0.643 4.635 3.960 0.053 0.000 0.248 400 G HA3 0.643 4.635 3.960 0.053 0.000 0.248 400 G C 0.677 175.585 174.900 0.014 0.000 1.161 400 G CA 1.188 46.292 45.100 0.007 0.000 0.796 400 G HN 1.725 nan 8.290 nan 0.000 0.539 401 A N 0.998 123.824 122.820 0.010 0.000 2.498 401 A HA 0.508 4.860 4.320 0.053 0.000 0.239 401 A C -1.988 175.631 177.584 0.059 0.000 1.068 401 A CA -0.758 51.290 52.037 0.019 0.000 0.766 401 A CB 0.079 19.065 19.000 -0.023 0.000 1.003 401 A HN 0.182 nan 8.150 nan 0.000 0.497 402 P HA 0.009 nan 4.420 nan 0.000 0.261 402 P C 0.166 177.625 177.300 0.264 0.000 1.183 402 P CA 0.434 63.625 63.100 0.151 0.000 0.761 402 P CB 0.162 31.909 31.700 0.079 0.000 0.785 403 N N 2.636 121.551 118.700 0.358 0.000 2.322 403 N HA 0.027 4.799 4.740 0.053 0.000 0.216 403 N C -0.570 175.262 175.510 0.536 0.000 1.144 403 N CA -0.600 52.707 53.050 0.428 0.000 0.830 403 N CB -0.221 38.425 38.487 0.264 0.000 1.034 403 N HN 0.441 nan 8.380 nan 0.000 0.484 404 Y N -2.954 117.483 120.300 0.229 0.000 2.492 404 Y HA 0.596 5.178 4.550 0.053 0.000 0.346 404 Y C -1.819 173.898 175.900 -0.306 0.000 0.997 404 Y CA -1.782 56.292 58.100 -0.044 0.000 1.025 404 Y CB 0.977 39.440 38.460 0.004 0.000 1.263 404 Y HN -0.086 nan 8.280 nan 0.000 0.454 405 Y N 4.142 124.045 120.300 -0.662 0.000 2.391 405 Y HA 0.720 5.302 4.550 0.053 0.000 0.341 405 Y C -2.569 173.180 175.900 -0.252 0.000 0.965 405 Y CA -2.918 54.762 58.100 -0.700 0.000 1.067 405 Y CB 1.777 39.584 38.460 -1.088 0.000 1.199 405 Y HN 0.685 nan 8.280 nan 0.000 0.450 406 P HA 0.392 nan 4.420 nan 0.000 0.274 406 P C -1.677 175.416 177.300 -0.346 0.000 1.256 406 P CA -0.371 62.318 63.100 -0.685 0.000 0.795 406 P CB 0.662 32.068 31.700 -0.490 0.000 1.038 407 N N -3.256 115.273 118.700 -0.284 0.000 2.859 407 N HA 0.333 5.105 4.740 0.053 0.000 0.250 407 N C -1.050 174.407 175.510 -0.088 0.000 1.341 407 N CA -0.840 52.067 53.050 -0.239 0.000 0.881 407 N CB 0.723 38.861 38.487 -0.581 0.000 1.516 407 N HN -0.004 nan 8.380 nan 0.000 0.503 408 S N 0.135 115.797 115.700 -0.064 0.000 2.573 408 S HA 0.300 4.802 4.470 0.053 0.000 0.244 408 S C -0.742 173.453 174.600 -0.675 0.000 0.984 408 S CA -0.409 57.581 58.200 -0.350 0.000 1.001 408 S CB -0.832 62.096 63.200 -0.455 0.000 0.788 408 S HN 0.522 nan 8.310 nan 0.000 0.456 409 F N 0.781 120.721 119.950 -0.018 0.000 2.805 409 F HA 0.386 4.944 4.527 0.053 0.000 0.317 409 F C 1.410 177.217 175.800 0.012 0.000 1.146 409 F CA -0.562 57.442 58.000 0.007 0.000 1.265 409 F CB 0.428 39.444 39.000 0.027 0.000 0.992 409 F HN 0.263 nan 8.300 nan 0.000 0.511 410 G N 0.813 109.668 108.800 0.091 0.000 2.147 410 G HA2 -0.127 3.865 3.960 0.053 0.000 0.244 410 G HA3 -0.127 3.865 3.960 0.053 0.000 0.244 410 G C 0.454 175.409 174.900 0.092 0.000 1.005 410 G CA -0.007 45.139 45.100 0.078 0.000 0.713 410 G HN 0.700 nan 8.290 nan 0.000 0.515 411 A N -0.048 122.853 122.820 0.135 0.000 2.280 411 A HA 0.766 5.118 4.320 0.053 0.000 0.268 411 A C -1.106 176.551 177.584 0.121 0.000 1.111 411 A CA -0.713 51.405 52.037 0.135 0.000 0.814 411 A CB 0.057 19.226 19.000 0.281 0.000 1.093 411 A HN 0.238 nan 8.150 nan 0.000 0.498 412 P HA 0.134 nan 4.420 nan 0.000 0.266 412 P C -0.552 176.764 177.300 0.026 0.000 1.193 412 P CA 0.452 63.518 63.100 -0.056 0.000 0.770 412 P CB 0.370 31.924 31.700 -0.244 0.000 0.836 413 E N 1.504 121.712 120.200 0.013 0.000 2.238 413 E HA 0.150 4.532 4.350 0.053 0.000 0.267 413 E C -0.190 176.410 176.600 0.001 0.000 0.887 413 E CA -0.677 55.769 56.400 0.077 0.000 0.769 413 E CB 1.524 31.302 29.700 0.129 0.000 1.187 413 E HN 0.461 nan 8.360 nan 0.000 0.416 414 Q N 0.958 120.780 119.800 0.037 0.000 2.392 414 Q HA 0.134 4.505 4.340 0.053 0.000 0.262 414 Q C -0.376 175.650 176.000 0.044 0.000 1.003 414 Q CA -0.254 55.565 55.803 0.025 0.000 0.888 414 Q CB 0.309 29.104 28.738 0.095 0.000 1.260 414 Q HN 0.356 nan 8.270 nan 0.000 0.435 415 Q N 0.704 120.516 119.800 0.021 0.000 2.363 415 Q HA 0.349 4.721 4.340 0.053 0.000 0.265 415 Q C -2.474 173.538 176.000 0.019 0.000 1.032 415 Q CA -2.134 53.680 55.803 0.019 0.000 0.746 415 Q CB 1.638 30.378 28.738 0.004 0.000 1.237 415 Q HN 0.353 nan 8.270 nan 0.000 0.475 416 P HA -0.352 nan 4.420 nan 0.000 0.219 416 P C 1.304 178.614 177.300 0.016 0.000 1.158 416 P CA 2.371 65.485 63.100 0.023 0.000 0.895 416 P CB 0.121 31.833 31.700 0.021 0.000 0.792 417 S N -0.865 114.841 115.700 0.010 0.000 2.440 417 S HA -0.168 4.334 4.470 0.053 0.000 0.240 417 S C 1.905 176.509 174.600 0.006 0.000 1.014 417 S CA 1.206 59.410 58.200 0.007 0.000 0.980 417 S CB -1.236 61.964 63.200 0.001 0.000 0.775 417 S HN 0.205 nan 8.310 nan 0.000 0.499 418 A N 0.812 123.635 122.820 0.006 0.000 2.208 418 A HA 0.435 4.787 4.320 0.053 0.000 0.209 418 A C 0.910 178.504 177.584 0.016 0.000 1.161 418 A CA -0.235 51.804 52.037 0.004 0.000 0.782 418 A CB -0.472 18.527 19.000 -0.002 0.000 0.816 418 A HN 0.564 nan 8.150 nan 0.000 0.477 419 L N 1.349 122.585 121.223 0.022 0.000 2.559 419 L HA 0.006 4.377 4.340 0.053 0.000 0.282 419 L C 0.223 177.117 176.870 0.040 0.000 1.232 419 L CA -0.301 54.556 54.840 0.029 0.000 0.885 419 L CB 0.286 42.360 42.059 0.025 0.000 1.131 419 L HN 0.375 nan 8.230 nan 0.000 0.498 420 E N 1.619 121.848 120.200 0.048 0.000 2.392 420 E HA 0.046 4.428 4.350 0.053 0.000 0.259 420 E C -0.032 176.622 176.600 0.089 0.000 1.108 420 E CA -0.206 56.239 56.400 0.075 0.000 0.916 420 E CB 0.264 30.010 29.700 0.078 0.000 0.989 420 E HN 0.350 nan 8.360 nan 0.000 0.432 421 H N 0.996 120.084 119.070 0.031 0.000 2.803 421 H HA 0.107 4.695 4.556 0.053 0.000 0.330 421 H C -0.797 174.548 175.328 0.030 0.000 1.057 421 H CA -0.276 55.782 56.048 0.016 0.000 1.458 421 H CB 0.572 30.342 29.762 0.014 0.000 1.470 421 H HN 0.451 nan 8.280 nan 0.000 0.560 422 S N 6.668 122.044 115.700 -0.540 0.000 2.429 422 S HA 0.486 4.988 4.470 0.053 0.000 0.302 422 S C 0.006 174.281 174.600 -0.542 0.000 1.115 422 S CA -0.916 57.054 58.200 -0.383 0.000 1.095 422 S CB 0.859 63.947 63.200 -0.186 0.000 0.987 422 S HN 0.521 nan 8.310 nan 0.000 0.474 423 I N 2.115 122.500 120.570 -0.308 0.000 2.863 423 I HA 0.466 4.667 4.170 0.053 0.000 0.311 423 I C 0.038 176.015 176.117 -0.234 0.000 1.026 423 I CA -0.912 60.221 61.300 -0.278 0.000 1.077 423 I CB 1.691 39.520 38.000 -0.284 0.000 1.262 423 I HN 0.558 nan 8.210 nan 0.000 0.461 424 Q N 3.855 123.510 119.800 -0.242 0.000 2.357 424 Q HA 0.369 4.741 4.340 0.053 0.000 0.266 424 Q C -1.944 173.969 176.000 -0.145 0.000 1.021 424 Q CA -0.423 55.309 55.803 -0.118 0.000 0.784 424 Q CB 1.170 29.875 28.738 -0.056 0.000 1.243 424 Q HN 0.536 nan 8.270 nan 0.000 0.465 425 Y N 0.727 121.051 120.300 0.041 0.000 2.545 425 Y HA 0.638 5.219 4.550 0.052 0.000 0.324 425 Y C 0.474 176.393 175.900 0.032 0.000 1.220 425 Y CA -0.544 57.579 58.100 0.039 0.000 1.290 425 Y CB 2.089 40.563 38.460 0.023 0.000 1.355 425 Y HN 0.511 nan 8.280 nan 0.000 0.516 426 S N -0.928 114.905 115.700 0.220 0.000 2.567 426 S HA 0.746 5.248 4.470 0.053 0.000 0.270 426 S C -0.708 173.952 174.600 0.100 0.000 1.152 426 S CA -0.310 57.968 58.200 0.131 0.000 0.835 426 S CB 1.901 65.159 63.200 0.096 0.000 1.115 426 S HN 1.232 nan 8.310 nan 0.000 0.459 427 G N 1.287 110.148 108.800 0.101 0.000 2.353 427 G HA2 0.210 4.202 3.960 0.053 0.000 0.424 427 G HA3 0.210 4.202 3.960 0.053 0.000 0.424 427 G C -1.946 173.062 174.900 0.179 0.000 1.320 427 G CA -0.953 44.223 45.100 0.126 0.000 0.995 427 G HN 0.656 nan 8.290 nan 0.000 0.580 428 E N -1.157 119.214 120.200 0.285 0.000 2.349 428 E HA 0.455 4.837 4.350 0.053 0.000 0.265 428 E C -0.129 176.633 176.600 0.270 0.000 1.064 428 E CA -0.687 55.844 56.400 0.218 0.000 0.886 428 E CB 2.113 31.898 29.700 0.142 0.000 1.036 428 E HN 0.306 nan 8.360 nan 0.000 0.413 429 V N 3.716 123.710 119.914 0.134 0.000 2.338 429 V HA 0.232 4.383 4.120 0.053 0.000 0.255 429 V C 0.208 176.321 176.094 0.033 0.000 1.082 429 V CA 0.311 62.678 62.300 0.111 0.000 0.951 429 V CB -1.061 30.794 31.823 0.054 0.000 1.102 429 V HN 0.649 nan 8.190 nan 0.000 0.489 430 R N 3.754 124.265 120.500 0.019 0.000 2.907 430 R HA 0.586 4.958 4.340 0.053 0.000 0.266 430 R C -1.120 175.071 176.300 -0.182 0.000 1.031 430 R CA -1.247 54.744 56.100 -0.182 0.000 0.904 430 R CB 1.445 31.513 30.300 -0.387 0.000 1.358 430 R HN 0.275 nan 8.270 nan 0.000 0.438 431 R N 0.790 121.157 120.500 -0.222 0.000 2.205 431 R HA 0.300 4.672 4.340 0.053 0.000 0.342 431 R C -1.094 175.099 176.300 -0.179 0.000 1.058 431 R CA -0.212 55.833 56.100 -0.091 0.000 0.904 431 R CB 0.326 30.595 30.300 -0.051 0.000 1.089 431 R HN 0.261 nan 8.270 nan 0.000 0.471 432 F N 2.062 122.020 119.950 0.014 0.000 2.404 432 F HA 0.144 4.703 4.527 0.053 0.000 0.358 432 F C 0.983 176.798 175.800 0.026 0.000 1.120 432 F CA -0.862 57.151 58.000 0.021 0.000 1.144 432 F CB 0.635 39.651 39.000 0.026 0.000 1.133 432 F HN 0.411 nan 8.300 nan 0.000 0.495 433 N N 1.538 120.326 118.700 0.147 0.000 2.458 433 N HA 0.002 4.774 4.740 0.053 0.000 0.258 433 N C 0.671 176.252 175.510 0.118 0.000 1.219 433 N CA 0.439 53.551 53.050 0.105 0.000 0.902 433 N CB 0.786 39.311 38.487 0.063 0.000 1.076 433 N HN 0.717 nan 8.380 nan 0.000 0.455 434 T N -0.401 114.210 114.554 0.095 0.000 3.111 434 T HA 0.339 4.721 4.350 0.053 0.000 0.284 434 T C 1.301 176.036 174.700 0.058 0.000 0.983 434 T CA 0.117 62.268 62.100 0.084 0.000 0.900 434 T CB -0.047 68.874 68.868 0.090 0.000 1.132 434 T HN 0.377 nan 8.240 nan 0.000 0.531 435 A N 2.601 125.449 122.820 0.047 0.000 2.070 435 A HA -0.031 4.321 4.320 0.053 0.000 0.220 435 A C 1.989 179.582 177.584 0.016 0.000 1.159 435 A CA 1.080 53.131 52.037 0.024 0.000 0.656 435 A CB -0.487 18.523 19.000 0.016 0.000 0.800 435 A HN 0.519 nan 8.150 nan 0.000 0.453 436 N N 0.589 119.306 118.700 0.028 0.000 2.270 436 N HA 0.053 4.824 4.740 0.053 0.000 0.198 436 N C -0.756 174.772 175.510 0.030 0.000 1.117 436 N CA 0.001 53.065 53.050 0.023 0.000 0.845 436 N CB 0.040 38.544 38.487 0.027 0.000 0.980 436 N HN 0.377 nan 8.380 nan 0.000 0.486 437 D N 1.113 121.535 120.400 0.038 0.000 2.362 437 D HA -0.048 4.624 4.640 0.053 0.000 0.238 437 D C 0.363 176.683 176.300 0.034 0.000 1.212 437 D CA 0.148 54.178 54.000 0.051 0.000 0.902 437 D CB 0.639 41.473 40.800 0.057 0.000 1.180 437 D HN 0.022 nan 8.370 nan 0.000 0.445 438 D N 0.522 120.961 120.400 0.065 0.000 2.581 438 D HA -0.105 4.566 4.640 0.053 0.000 0.238 438 D C 0.068 176.338 176.300 -0.050 0.000 1.145 438 D CA 0.395 54.420 54.000 0.043 0.000 0.866 438 D CB 0.375 41.268 40.800 0.155 0.000 1.151 438 D HN 0.180 nan 8.370 nan 0.000 0.500 439 N N 2.637 121.306 118.700 -0.052 0.000 2.159 439 N HA 0.011 4.783 4.740 0.053 0.000 0.217 439 N C 1.069 176.520 175.510 -0.098 0.000 1.223 439 N CA 0.202 53.201 53.050 -0.085 0.000 0.896 439 N CB 1.057 39.502 38.487 -0.070 0.000 1.064 439 N HN 0.413 nan 8.380 nan 0.000 0.518 440 V N -3.754 116.116 119.914 -0.073 0.000 3.058 440 V HA 0.180 4.332 4.120 0.053 0.000 0.233 440 V C 1.949 178.016 176.094 -0.045 0.000 1.255 440 V CA 0.560 62.831 62.300 -0.048 0.000 1.267 440 V CB -0.534 31.286 31.823 -0.005 0.000 1.049 440 V HN -0.117 nan 8.190 nan 0.000 0.486 441 T N 1.327 115.872 114.554 -0.015 0.000 2.531 441 T HA -0.359 4.023 4.350 0.053 0.000 0.261 441 T C 1.962 176.647 174.700 -0.025 0.000 1.141 441 T CA 3.099 65.219 62.100 0.033 0.000 1.176 441 T CB -0.628 68.339 68.868 0.165 0.000 0.863 441 T HN 0.646 nan 8.240 nan 0.000 0.424 442 Q N 0.171 119.860 119.800 -0.185 0.000 2.124 442 Q HA -0.084 4.288 4.340 0.053 0.000 0.202 442 Q C 2.648 178.471 176.000 -0.295 0.000 0.977 442 Q CA 1.312 56.959 55.803 -0.261 0.000 0.850 442 Q CB -0.523 27.922 28.738 -0.489 0.000 0.901 442 Q HN 0.444 nan 8.270 nan 0.000 0.429 443 V N 0.984 120.676 119.914 -0.370 0.000 2.343 443 V HA -0.289 3.863 4.120 0.053 0.000 0.247 443 V C 2.346 178.526 176.094 0.143 0.000 1.051 443 V CA 2.156 64.379 62.300 -0.129 0.000 1.036 443 V CB -0.690 31.105 31.823 -0.048 0.000 0.654 443 V HN 0.319 nan 8.190 nan 0.000 0.451 444 R N 0.685 121.255 120.500 0.116 0.000 2.096 444 R HA -0.125 4.246 4.340 0.053 0.000 0.235 444 R C 2.182 178.597 176.300 0.191 0.000 1.127 444 R CA 1.605 57.823 56.100 0.195 0.000 0.968 444 R CB -0.450 29.957 30.300 0.178 0.000 0.861 444 R HN 0.478 nan 8.270 nan 0.000 0.440 445 A N -0.090 122.816 122.820 0.145 0.000 2.014 445 A HA -0.107 4.245 4.320 0.053 0.000 0.218 445 A C 1.867 179.549 177.584 0.163 0.000 1.163 445 A CA 0.816 52.933 52.037 0.134 0.000 0.652 445 A CB -0.618 18.456 19.000 0.123 0.000 0.808 445 A HN 0.530 nan 8.150 nan 0.000 0.449 446 F N -0.985 119.012 119.950 0.077 0.000 2.098 446 F HA -0.131 4.420 4.527 0.041 0.000 0.294 446 F C 2.093 177.940 175.800 0.080 0.000 1.107 446 F CA 1.765 59.834 58.000 0.114 0.000 1.234 446 F CB -0.584 38.527 39.000 0.186 0.000 1.002 446 F HN 0.353 nan 8.300 nan 0.000 0.472 447 Y N 0.081 120.366 120.300 -0.025 0.000 2.181 447 Y HA -0.199 4.374 4.550 0.039 0.000 0.288 447 Y C 2.121 177.860 175.900 -0.270 0.000 1.146 447 Y CA 2.110 60.059 58.100 -0.252 0.000 1.164 447 Y CB -0.299 37.977 38.460 -0.307 0.000 0.982 447 Y HN -0.054 nan 8.280 nan 0.000 0.515 448 V N 0.121 119.965 119.914 -0.116 0.000 2.535 448 V HA -0.202 3.950 4.120 0.053 0.000 0.246 448 V C 1.095 177.086 176.094 -0.171 0.000 1.045 448 V CA 2.263 64.457 62.300 -0.178 0.000 1.058 448 V CB -0.454 31.359 31.823 -0.016 0.000 0.689 448 V HN 0.434 nan 8.190 nan 0.000 0.461 449 N N -0.655 117.976 118.700 -0.116 0.000 2.545 449 N HA 0.032 4.803 4.740 0.053 0.000 0.190 449 N C 1.550 176.987 175.510 -0.122 0.000 1.043 449 N CA 0.451 53.448 53.050 -0.087 0.000 0.879 449 N CB 0.244 38.727 38.487 -0.006 0.000 1.210 449 N HN 0.146 nan 8.380 nan 0.000 0.437 450 V N 1.853 121.667 119.914 -0.167 0.000 2.515 450 V HA -0.048 4.103 4.120 0.053 0.000 0.250 450 V C 0.953 176.854 176.094 -0.321 0.000 1.058 450 V CA 1.164 63.338 62.300 -0.210 0.000 1.064 450 V CB -0.426 31.248 31.823 -0.247 0.000 0.675 450 V HN 0.204 nan 8.190 nan 0.000 0.461 451 L N 0.524 121.475 121.223 -0.453 0.000 2.400 451 L HA 0.434 4.806 4.340 0.053 0.000 0.264 451 L C -0.079 176.610 176.870 -0.303 0.000 1.061 451 L CA -0.576 54.022 54.840 -0.405 0.000 0.799 451 L CB 1.236 42.981 42.059 -0.523 0.000 1.240 451 L HN 0.367 nan 8.230 nan 0.000 0.461 452 N N -1.369 117.184 118.700 -0.244 0.000 2.531 452 N HA 0.166 4.938 4.740 0.053 0.000 0.290 452 N C 0.233 175.620 175.510 -0.205 0.000 1.257 452 N CA -0.782 52.152 53.050 -0.194 0.000 0.863 452 N CB 0.735 39.146 38.487 -0.126 0.000 1.320 452 N HN 0.434 nan 8.380 nan 0.000 0.538 453 E N -0.359 119.744 120.200 -0.160 0.000 2.114 453 E HA -0.215 4.167 4.350 0.053 0.000 0.199 453 E C 1.040 177.587 176.600 -0.089 0.000 1.008 453 E CA 1.597 57.918 56.400 -0.131 0.000 0.810 453 E CB -0.069 29.579 29.700 -0.086 0.000 0.739 453 E HN 0.581 nan 8.360 nan 0.000 0.456 454 E N 0.148 120.305 120.200 -0.072 0.000 2.072 454 E HA -0.171 4.211 4.350 0.053 0.000 0.191 454 E C 2.164 178.737 176.600 -0.045 0.000 0.985 454 E CA 1.055 57.430 56.400 -0.042 0.000 0.801 454 E CB -0.280 29.399 29.700 -0.035 0.000 0.750 454 E HN 0.487 nan 8.360 nan 0.000 0.452 455 Q N 0.192 119.943 119.800 -0.081 0.000 2.079 455 Q HA -0.070 4.302 4.340 0.053 0.000 0.200 455 Q C 2.280 178.233 176.000 -0.078 0.000 0.974 455 Q CA 1.083 56.838 55.803 -0.080 0.000 0.840 455 Q CB -0.135 28.529 28.738 -0.123 0.000 0.898 455 Q HN 0.176 nan 8.270 nan 0.000 0.430 456 R N 0.791 121.202 120.500 -0.148 0.000 2.081 456 R HA -0.131 4.240 4.340 0.053 0.000 0.235 456 R C 2.281 178.582 176.300 0.002 0.000 1.131 456 R CA 1.323 57.340 56.100 -0.138 0.000 0.960 456 R CB -0.238 29.828 30.300 -0.390 0.000 0.856 456 R HN 0.136 nan 8.270 nan 0.000 0.436 457 K N 1.150 121.563 120.400 0.023 0.000 2.009 457 K HA -0.190 4.162 4.320 0.053 0.000 0.210 457 K C 2.202 178.797 176.600 -0.008 0.000 1.049 457 K CA 1.499 57.835 56.287 0.082 0.000 0.929 457 K CB -0.024 32.556 32.500 0.133 0.000 0.714 457 K HN 0.022 nan 8.250 nan 0.000 0.440 458 R N 0.338 120.848 120.500 0.017 0.000 2.083 458 R HA -0.163 4.209 4.340 0.053 0.000 0.237 458 R C 2.441 178.772 176.300 0.051 0.000 1.137 458 R CA 1.551 57.670 56.100 0.032 0.000 0.951 458 R CB -0.496 29.823 30.300 0.031 0.000 0.851 458 R HN 0.238 nan 8.270 nan 0.000 0.434 459 L N 0.575 121.837 121.223 0.065 0.000 2.013 459 L HA -0.263 4.109 4.340 0.053 0.000 0.212 459 L C 2.077 178.990 176.870 0.072 0.000 1.073 459 L CA 1.809 56.731 54.840 0.136 0.000 0.753 459 L CB -0.815 41.351 42.059 0.179 0.000 0.890 459 L HN 0.233 nan 8.230 nan 0.000 0.432 460 C N 0.680 119.954 119.300 -0.042 0.000 2.432 460 C HA -0.137 4.355 4.460 0.053 0.000 0.277 460 C C 2.685 177.558 174.990 -0.195 0.000 1.249 460 C CA 1.015 59.902 59.018 -0.219 0.000 1.725 460 C CB -1.125 26.255 27.740 -0.600 0.000 2.028 460 C HN 0.735 nan 8.230 nan 0.000 0.477 461 E N 1.073 121.200 120.200 -0.122 0.000 2.204 461 E HA -0.166 4.216 4.350 0.053 0.000 0.194 461 E C 1.359 178.011 176.600 0.088 0.000 0.989 461 E CA 0.993 57.401 56.400 0.014 0.000 0.824 461 E CB -0.524 29.211 29.700 0.058 0.000 0.756 461 E HN 0.602 nan 8.360 nan 0.000 0.477 462 N N 1.522 120.290 118.700 0.115 0.000 2.106 462 N HA -0.066 4.706 4.740 0.053 0.000 0.188 462 N C 2.088 177.730 175.510 0.219 0.000 1.029 462 N CA 1.019 54.221 53.050 0.254 0.000 0.848 462 N CB -0.255 38.468 38.487 0.393 0.000 1.007 462 N HN 0.245 nan 8.380 nan 0.000 0.423 463 I N 1.258 121.787 120.570 -0.069 0.000 2.127 463 I HA -0.266 3.936 4.170 0.053 0.000 0.241 463 I C 2.361 178.312 176.117 -0.276 0.000 1.075 463 I CA 1.200 62.226 61.300 -0.457 0.000 1.334 463 I CB -0.406 37.237 38.000 -0.595 0.000 1.040 463 I HN 0.061 nan 8.210 nan 0.000 0.405 464 A N 1.055 123.756 122.820 -0.198 0.000 1.883 464 A HA -0.183 4.169 4.320 0.053 0.000 0.217 464 A C 2.456 179.901 177.584 -0.233 0.000 1.186 464 A CA 2.058 54.009 52.037 -0.143 0.000 0.624 464 A CB -1.596 17.462 19.000 0.097 0.000 0.822 464 A HN 0.490 nan 8.150 nan 0.000 0.444 465 G N -1.670 107.076 108.800 -0.089 0.000 2.469 465 G HA2 -0.345 3.647 3.960 0.053 0.000 0.220 465 G HA3 -0.345 3.647 3.960 0.053 0.000 0.220 465 G C 1.661 176.479 174.900 -0.138 0.000 1.136 465 G CA 1.438 46.434 45.100 -0.173 0.000 0.759 465 G HN 0.735 nan 8.290 nan 0.000 0.562 466 H N -0.405 118.650 119.070 -0.025 0.000 2.388 466 H HA 0.133 4.720 4.556 0.053 0.000 0.304 466 H C 2.455 177.785 175.328 0.005 0.000 1.049 466 H CA 0.828 56.949 56.048 0.122 0.000 1.371 466 H CB -0.044 30.012 29.762 0.489 0.000 1.436 466 H HN 0.206 nan 8.280 nan 0.000 0.544 467 L N 2.633 123.791 121.223 -0.109 0.000 2.187 467 L HA -0.172 4.200 4.340 0.053 0.000 0.213 467 L C 2.293 178.919 176.870 -0.408 0.000 1.100 467 L CA 2.027 56.515 54.840 -0.586 0.000 0.765 467 L CB -0.544 40.934 42.059 -0.968 0.000 0.904 467 L HN 0.272 nan 8.230 nan 0.000 0.437 468 K N -1.605 118.577 120.400 -0.363 0.000 2.281 468 K HA -0.130 4.222 4.320 0.053 0.000 0.203 468 K C 1.229 177.696 176.600 -0.222 0.000 1.046 468 K CA 1.753 57.858 56.287 -0.303 0.000 0.938 468 K CB -0.637 31.582 32.500 -0.467 0.000 0.737 468 K HN 0.314 nan 8.250 nan 0.000 0.458 469 D N 0.592 120.854 120.400 -0.230 0.000 2.340 469 D HA 0.133 4.805 4.640 0.053 0.000 0.220 469 D C 0.033 176.267 176.300 -0.109 0.000 1.039 469 D CA 0.399 54.302 54.000 -0.160 0.000 0.866 469 D CB 0.372 41.064 40.800 -0.180 0.000 0.913 469 D HN 0.432 nan 8.370 nan 0.000 0.523 470 A N 0.384 123.134 122.820 -0.115 0.000 2.269 470 A HA 0.352 4.704 4.320 0.053 0.000 0.319 470 A C 0.360 177.892 177.584 -0.087 0.000 1.110 470 A CA -0.532 51.460 52.037 -0.075 0.000 0.847 470 A CB 0.923 19.891 19.000 -0.053 0.000 1.161 470 A HN -0.046 nan 8.150 nan 0.000 0.497 471 Q N 0.588 120.340 119.800 -0.079 0.000 2.361 471 Q HA 0.062 4.434 4.340 0.053 0.000 0.276 471 Q C 0.848 176.814 176.000 -0.057 0.000 1.022 471 Q CA -0.518 55.274 55.803 -0.018 0.000 0.898 471 Q CB 0.504 29.312 28.738 0.116 0.000 1.246 471 Q HN 0.637 nan 8.270 nan 0.000 0.410 472 I N 2.400 122.996 120.570 0.043 0.000 2.143 472 I HA -0.362 3.840 4.170 0.053 0.000 0.245 472 I C 2.096 178.255 176.117 0.071 0.000 1.068 472 I CA 1.859 63.188 61.300 0.047 0.000 1.326 472 I CB -1.338 36.711 38.000 0.081 0.000 1.028 472 I HN 0.771 nan 8.210 nan 0.000 0.412 473 F N 1.036 120.991 119.950 0.008 0.000 2.216 473 F HA -0.107 4.452 4.527 0.053 0.000 0.300 473 F C 2.353 178.167 175.800 0.025 0.000 1.085 473 F CA 1.231 59.240 58.000 0.014 0.000 1.326 473 F CB -1.072 37.938 39.000 0.017 0.000 1.027 473 F HN -0.066 nan 8.300 nan 0.000 0.497 474 I N 0.663 120.787 120.570 -0.744 0.000 2.353 474 I HA -0.202 3.999 4.170 0.053 0.000 0.248 474 I C 2.467 178.461 176.117 -0.207 0.000 1.119 474 I CA 1.064 62.038 61.300 -0.543 0.000 1.417 474 I CB -0.721 36.953 38.000 -0.544 0.000 1.078 474 I HN 0.285 nan 8.210 nan 0.000 0.421 475 Q N 0.766 120.455 119.800 -0.185 0.000 2.124 475 Q HA -0.189 4.183 4.340 0.053 0.000 0.202 475 Q C 2.174 178.128 176.000 -0.077 0.000 0.977 475 Q CA 1.113 56.826 55.803 -0.149 0.000 0.850 475 Q CB -0.059 28.602 28.738 -0.129 0.000 0.901 475 Q HN 0.352 nan 8.270 nan 0.000 0.429 476 K N 1.080 121.462 120.400 -0.030 0.000 2.025 476 K HA -0.120 4.232 4.320 0.053 0.000 0.207 476 K C 1.955 178.563 176.600 0.013 0.000 1.049 476 K CA 1.074 57.367 56.287 0.010 0.000 0.933 476 K CB -0.308 32.225 32.500 0.054 0.000 0.714 476 K HN -0.048 nan 8.250 nan 0.000 0.438 477 K N 1.256 121.667 120.400 0.017 0.000 2.063 477 K HA -0.089 4.262 4.320 0.053 0.000 0.208 477 K C 1.907 178.508 176.600 0.001 0.000 1.048 477 K CA 1.603 57.903 56.287 0.021 0.000 0.928 477 K CB -0.531 31.989 32.500 0.034 0.000 0.713 477 K HN 0.133 nan 8.250 nan 0.000 0.442 478 A N -0.087 122.740 122.820 0.011 0.000 1.845 478 A HA -0.128 4.223 4.320 0.053 0.000 0.215 478 A C 2.333 179.955 177.584 0.064 0.000 1.195 478 A CA 1.990 54.048 52.037 0.035 0.000 0.616 478 A CB -0.991 18.052 19.000 0.071 0.000 0.832 478 A HN 0.104 nan 8.150 nan 0.000 0.443 479 V N 0.569 120.543 119.914 0.100 0.000 2.324 479 V HA -0.331 3.820 4.120 0.053 0.000 0.250 479 V C 2.563 178.697 176.094 0.068 0.000 1.060 479 V CA 2.543 64.918 62.300 0.126 0.000 1.042 479 V CB -0.767 31.067 31.823 0.019 0.000 0.650 479 V HN 0.697 nan 8.190 nan 0.000 0.450 480 K N 0.249 120.656 120.400 0.013 0.000 2.032 480 K HA -0.245 4.107 4.320 0.053 0.000 0.209 480 K C 2.040 178.611 176.600 -0.048 0.000 1.048 480 K CA 2.007 58.289 56.287 -0.009 0.000 0.927 480 K CB -0.208 32.286 32.500 -0.008 0.000 0.712 480 K HN 0.473 nan 8.250 nan 0.000 0.441 481 N N 0.271 118.897 118.700 -0.122 0.000 2.149 481 N HA -0.157 4.615 4.740 0.053 0.000 0.188 481 N C 1.647 176.989 175.510 -0.280 0.000 1.019 481 N CA 1.271 54.184 53.050 -0.228 0.000 0.857 481 N CB -0.460 37.818 38.487 -0.349 0.000 0.997 481 N HN 0.154 nan 8.380 nan 0.000 0.426 482 F N 1.320 121.162 119.950 -0.180 0.000 2.186 482 F HA -0.054 4.502 4.527 0.047 0.000 0.299 482 F C 2.442 178.134 175.800 -0.179 0.000 1.090 482 F CA 0.935 58.737 58.000 -0.329 0.000 1.307 482 F CB -0.966 37.680 39.000 -0.589 0.000 1.019 482 F HN -0.001 nan 8.300 nan 0.000 0.489 483 T N -0.848 113.745 114.554 0.064 0.000 2.867 483 T HA -0.163 4.219 4.350 0.053 0.000 0.268 483 T C 1.747 176.467 174.700 0.034 0.000 1.057 483 T CA 1.317 63.449 62.100 0.053 0.000 1.136 483 T CB -0.277 68.609 68.868 0.031 0.000 0.874 483 T HN 0.310 nan 8.240 nan 0.000 0.466 484 E N 0.351 120.555 120.200 0.007 0.000 2.204 484 E HA -0.072 4.310 4.350 0.053 0.000 0.194 484 E C 2.216 178.837 176.600 0.034 0.000 0.989 484 E CA 0.603 57.004 56.400 0.001 0.000 0.824 484 E CB -0.095 29.591 29.700 -0.023 0.000 0.756 484 E HN 0.272 nan 8.360 nan 0.000 0.477 485 V N -0.363 119.596 119.914 0.075 0.000 2.283 485 V HA -0.134 4.018 4.120 0.053 0.000 0.243 485 V C 0.632 176.861 176.094 0.225 0.000 1.039 485 V CA 1.607 64.002 62.300 0.159 0.000 1.016 485 V CB -0.241 31.751 31.823 0.282 0.000 0.650 485 V HN 0.294 nan 8.190 nan 0.000 0.449 486 H N -2.239 116.905 119.070 0.124 0.000 3.151 486 H HA 0.264 4.843 4.556 0.038 0.000 0.333 486 H C -2.470 172.920 175.328 0.103 0.000 1.093 486 H CA -1.026 55.087 56.048 0.107 0.000 1.342 486 H CB 2.217 32.043 29.762 0.108 0.000 1.983 486 H HN -0.154 nan 8.280 nan 0.000 0.503 487 P HA -0.194 nan 4.420 nan 0.000 0.216 487 P C 0.712 178.147 177.300 0.224 0.000 1.154 487 P CA 1.576 64.705 63.100 0.048 0.000 0.865 487 P CB 0.335 31.991 31.700 -0.073 0.000 0.789 488 D N -2.366 118.336 120.400 0.504 0.000 2.183 488 D HA -0.154 4.517 4.640 0.053 0.000 0.203 488 D C 1.908 178.429 176.300 0.369 0.000 0.969 488 D CA 0.898 55.144 54.000 0.411 0.000 0.842 488 D CB -0.885 40.177 40.800 0.437 0.000 0.957 488 D HN 0.314 nan 8.370 nan 0.000 0.484 489 Y N 1.359 121.706 120.300 0.079 0.000 2.114 489 Y HA -0.213 4.370 4.550 0.056 0.000 0.284 489 Y C 2.444 178.280 175.900 -0.106 0.000 1.143 489 Y CA 1.299 59.240 58.100 -0.265 0.000 1.135 489 Y CB -0.063 38.013 38.460 -0.641 0.000 0.980 489 Y HN -0.011 nan 8.280 nan 0.000 0.499 490 G N -0.314 108.527 108.800 0.068 0.000 2.433 490 G HA2 -0.343 3.649 3.960 0.053 0.000 0.216 490 G HA3 -0.343 3.649 3.960 0.053 0.000 0.216 490 G C 1.776 176.689 174.900 0.021 0.000 1.186 490 G CA 1.304 46.398 45.100 -0.010 0.000 0.779 490 G HN 0.533 nan 8.290 nan 0.000 0.543 491 S N -0.040 115.712 115.700 0.086 0.000 2.359 491 S HA -0.287 4.214 4.470 0.053 0.000 0.223 491 S C 2.036 176.710 174.600 0.124 0.000 1.039 491 S CA 1.901 60.153 58.200 0.087 0.000 1.042 491 S CB -1.093 62.162 63.200 0.092 0.000 0.915 491 S HN 0.668 nan 8.310 nan 0.000 0.439 492 H N 1.281 120.382 119.070 0.051 0.000 2.319 492 H HA -0.051 4.535 4.556 0.051 0.000 0.297 492 H C 2.087 177.412 175.328 -0.006 0.000 1.097 492 H CA 1.819 57.894 56.048 0.044 0.000 1.285 492 H CB -0.233 29.588 29.762 0.099 0.000 1.368 492 H HN 0.421 nan 8.280 nan 0.000 0.495 493 I N 0.339 120.940 120.570 0.052 0.000 2.099 493 I HA -0.321 3.881 4.170 0.053 0.000 0.239 493 I C 2.746 178.832 176.117 -0.052 0.000 1.066 493 I CA 1.629 62.853 61.300 -0.126 0.000 1.324 493 I CB -0.477 37.298 38.000 -0.375 0.000 1.037 493 I HN 0.374 nan 8.210 nan 0.000 0.401 494 Q N 1.261 121.038 119.800 -0.040 0.000 2.096 494 Q HA -0.251 4.121 4.340 0.053 0.000 0.208 494 Q C 2.133 178.144 176.000 0.017 0.000 0.993 494 Q CA 2.617 58.410 55.803 -0.017 0.000 0.862 494 Q CB -0.498 28.237 28.738 -0.005 0.000 0.915 494 Q HN 0.512 nan 8.270 nan 0.000 0.416 495 A N 0.064 122.909 122.820 0.042 0.000 1.892 495 A HA -0.217 4.135 4.320 0.053 0.000 0.218 495 A C 2.178 179.783 177.584 0.035 0.000 1.188 495 A CA 1.839 53.899 52.037 0.038 0.000 0.631 495 A CB -0.966 18.063 19.000 0.048 0.000 0.822 495 A HN 0.478 nan 8.150 nan 0.000 0.447 496 L N -0.904 120.362 121.223 0.071 0.000 2.046 496 L HA -0.171 4.201 4.340 0.053 0.000 0.208 496 L C 2.605 179.545 176.870 0.116 0.000 1.077 496 L CA 1.033 55.903 54.840 0.050 0.000 0.747 496 L CB -0.534 41.594 42.059 0.114 0.000 0.896 496 L HN 0.381 nan 8.230 nan 0.000 0.432 497 L N -0.453 120.853 121.223 0.138 0.000 2.012 497 L HA -0.266 4.106 4.340 0.053 0.000 0.210 497 L C 2.270 179.207 176.870 0.112 0.000 1.073 497 L CA 1.189 56.122 54.840 0.155 0.000 0.748 497 L CB -0.682 41.388 42.059 0.018 0.000 0.891 497 L HN 0.281 nan 8.230 nan 0.000 0.431 498 D N 0.119 120.547 120.400 0.045 0.000 2.158 498 D HA -0.194 4.478 4.640 0.053 0.000 0.197 498 D C 2.219 178.522 176.300 0.005 0.000 0.995 498 D CA 1.270 55.282 54.000 0.020 0.000 0.846 498 D CB -0.027 40.776 40.800 0.006 0.000 0.941 498 D HN 0.288 nan 8.370 nan 0.000 0.456 499 K N -0.644 119.732 120.400 -0.040 0.000 2.062 499 K HA -0.104 4.248 4.320 0.053 0.000 0.205 499 K C 2.223 178.774 176.600 -0.083 0.000 1.051 499 K CA 0.599 56.822 56.287 -0.106 0.000 0.941 499 K CB -0.171 32.200 32.500 -0.215 0.000 0.719 499 K HN 0.178 nan 8.250 nan 0.000 0.440 500 Y N 1.617 121.908 120.300 -0.016 0.000 2.128 500 Y HA -0.173 4.408 4.550 0.052 0.000 0.284 500 Y C 1.079 176.968 175.900 -0.019 0.000 1.154 500 Y CA 0.993 59.082 58.100 -0.019 0.000 1.149 500 Y CB -0.714 37.727 38.460 -0.032 0.000 0.976 500 Y HN 0.138 nan 8.280 nan 0.000 0.505 501 N N 0.000 118.787 118.700 0.144 0.000 1.763 501 N HA 0.000 4.772 4.740 0.053 0.000 0.220 501 N CA 0.000 53.094 53.050 0.073 0.000 0.885 501 N CB 0.000 38.516 38.487 0.048 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667