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 1mpl_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPDDTGLQ AVLHTALSQG APGAMVRVDD NGTIHQLSEG VADRATGRAI DATA SEQUENCE TTTDRFRVGS VTKSFSAVVL LQLVDEGKLD LDASVNTYLP GLLPDDRITV DATA SEQUENCE RQVMSHRSGL YDYTNDMFAQ TVPGFESVRN KVFSYQDLIT LSLKHGVTNA DATA SEQUENCE PGAAYSYSNT NFVVAGMLIE KLTGHSVATE YQNRIFTPLN LTDTFYVHPD DATA SEQUENCE TVIPGTHANG YLTPDEAGGA LVDSTEQTVS WAQSAGAVIS STQDLDTFFS DATA SEQUENCE ALMSGQLMSA AQLAQMQQWT TVNSTQGYGL GLRRRDLScG ISVYGHTGTV DATA SEQUENCE QGYYTYAFAS KDGKRSVTAL ANTSNNVNVL NTMARTLESA FcGKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.888 176.870 0.029 0.000 1.165 3 L CA 0.000 54.872 54.840 0.054 0.000 0.813 3 L CB 0.000 42.110 42.059 0.084 0.000 0.961 4 P HA 0.274 nan 4.420 nan 0.000 0.269 4 P C -0.582 176.711 177.300 -0.013 0.000 1.217 4 P CA -0.303 62.800 63.100 0.006 0.000 0.783 4 P CB 0.461 32.164 31.700 0.005 0.000 0.898 5 A N 3.266 126.078 122.820 -0.013 0.000 2.462 5 A HA 0.353 4.677 4.320 0.007 0.000 0.243 5 A C -2.057 175.483 177.584 -0.073 0.000 1.076 5 A CA -0.945 51.078 52.037 -0.025 0.000 0.773 5 A CB -1.077 17.929 19.000 0.010 0.000 1.010 5 A HN 0.407 nan 8.150 nan 0.000 0.493 6 P HA 0.113 nan 4.420 nan 0.000 0.267 6 P C -0.804 176.432 177.300 -0.106 0.000 1.200 6 P CA 0.144 63.091 63.100 -0.254 0.000 0.772 6 P CB 0.478 31.789 31.700 -0.647 0.000 0.855 7 D N 1.569 121.918 120.400 -0.086 0.000 2.454 7 D HA 0.101 4.746 4.640 0.007 0.000 0.225 7 D C 0.143 176.438 176.300 -0.009 0.000 1.081 7 D CA -0.138 53.845 54.000 -0.028 0.000 0.864 7 D CB 0.053 40.832 40.800 -0.034 0.000 1.040 7 D HN 0.075 nan 8.370 nan 0.000 0.517 8 D N 1.517 121.942 120.400 0.042 0.000 2.183 8 D HA -0.094 4.550 4.640 0.007 0.000 0.203 8 D C 1.614 177.924 176.300 0.017 0.000 0.969 8 D CA 0.971 55.004 54.000 0.054 0.000 0.842 8 D CB 0.228 41.082 40.800 0.091 0.000 0.957 8 D HN 0.399 nan 8.370 nan 0.000 0.484 9 T N -0.369 114.188 114.554 0.005 0.000 2.746 9 T HA -0.086 4.269 4.350 0.007 0.000 0.267 9 T C 1.960 176.652 174.700 -0.014 0.000 1.039 9 T CA 1.430 63.524 62.100 -0.009 0.000 1.142 9 T CB -0.569 68.291 68.868 -0.013 0.000 0.866 9 T HN 0.260 nan 8.240 nan 0.000 0.444 10 G N 1.314 110.105 108.800 -0.016 0.000 2.421 10 G HA2 -0.136 3.829 3.960 0.007 0.000 0.216 10 G HA3 -0.136 3.829 3.960 0.007 0.000 0.216 10 G C 1.502 176.389 174.900 -0.022 0.000 1.171 10 G CA 0.494 45.580 45.100 -0.023 0.000 0.775 10 G HN 0.435 nan 8.290 nan 0.000 0.543 11 L N 0.045 121.255 121.223 -0.021 0.000 2.042 11 L HA -0.168 4.176 4.340 0.007 0.000 0.210 11 L C 3.004 179.874 176.870 -0.000 0.000 1.076 11 L CA 1.750 56.580 54.840 -0.017 0.000 0.749 11 L CB -0.499 41.553 42.059 -0.011 0.000 0.893 11 L HN 0.357 nan 8.230 nan 0.000 0.432 12 Q N 0.136 119.938 119.800 0.004 0.000 2.061 12 Q HA -0.264 4.080 4.340 0.007 0.000 0.204 12 Q C 2.252 178.266 176.000 0.024 0.000 0.984 12 Q CA 2.047 57.855 55.803 0.008 0.000 0.846 12 Q CB -0.118 28.613 28.738 -0.012 0.000 0.902 12 Q HN 0.515 nan 8.270 nan 0.000 0.421 13 A N -0.050 122.776 122.820 0.011 0.000 1.933 13 A HA -0.121 4.203 4.320 0.007 0.000 0.218 13 A C 2.223 179.836 177.584 0.049 0.000 1.175 13 A CA 1.466 53.523 52.037 0.033 0.000 0.628 13 A CB -0.699 18.305 19.000 0.006 0.000 0.814 13 A HN 0.317 nan 8.150 nan 0.000 0.444 14 V N 0.378 120.300 119.914 0.014 0.000 2.287 14 V HA -0.283 3.842 4.120 0.007 0.000 0.248 14 V C 2.580 178.684 176.094 0.016 0.000 1.053 14 V CA 2.064 64.362 62.300 -0.004 0.000 1.027 14 V CB -0.830 30.970 31.823 -0.037 0.000 0.646 14 V HN 0.587 nan 8.190 nan 0.000 0.447 15 L N -0.700 120.543 121.223 0.034 0.000 2.046 15 L HA -0.216 4.128 4.340 0.007 0.000 0.208 15 L C 2.600 179.512 176.870 0.070 0.000 1.077 15 L CA 2.140 57.007 54.840 0.045 0.000 0.747 15 L CB -0.912 41.177 42.059 0.049 0.000 0.896 15 L HN 0.408 nan 8.230 nan 0.000 0.432 16 H N 0.013 119.076 119.070 -0.011 0.000 2.387 16 H HA -0.130 4.430 4.556 0.007 0.000 0.299 16 H C 2.227 177.547 175.328 -0.013 0.000 1.090 16 H CA 1.972 58.013 56.048 -0.011 0.000 1.332 16 H CB 0.006 29.761 29.762 -0.012 0.000 1.386 16 H HN 0.123 nan 8.280 nan 0.000 0.516 17 T N -0.027 114.543 114.554 0.027 0.000 2.746 17 T HA -0.145 4.209 4.350 0.007 0.000 0.267 17 T C 2.241 176.907 174.700 -0.056 0.000 1.039 17 T CA 1.256 63.336 62.100 -0.034 0.000 1.142 17 T CB -0.660 68.206 68.868 -0.003 0.000 0.866 17 T HN 0.531 nan 8.240 nan 0.000 0.444 18 A N 1.182 123.985 122.820 -0.029 0.000 1.908 18 A HA -0.042 4.282 4.320 0.007 0.000 0.218 18 A C 2.193 179.753 177.584 -0.040 0.000 1.181 18 A CA 1.292 53.319 52.037 -0.016 0.000 0.627 18 A CB -0.833 18.173 19.000 0.011 0.000 0.818 18 A HN 0.357 nan 8.150 nan 0.000 0.445 19 L N 0.679 121.857 121.223 -0.074 0.000 2.046 19 L HA -0.161 4.183 4.340 0.007 0.000 0.208 19 L C 2.955 179.745 176.870 -0.132 0.000 1.077 19 L CA 2.312 57.090 54.840 -0.103 0.000 0.747 19 L CB -0.670 41.310 42.059 -0.131 0.000 0.896 19 L HN 0.595 nan 8.230 nan 0.000 0.432 20 S N -1.636 113.956 115.700 -0.180 0.000 2.474 20 S HA -0.189 4.285 4.470 0.007 0.000 0.235 20 S C 1.672 176.221 174.600 -0.085 0.000 0.997 20 S CA 0.860 58.969 58.200 -0.152 0.000 0.949 20 S CB -0.329 62.773 63.200 -0.163 0.000 0.766 20 S HN 0.605 nan 8.310 nan 0.000 0.517 21 Q N 0.044 119.806 119.800 -0.063 0.000 2.282 21 Q HA 0.381 4.725 4.340 0.007 0.000 0.206 21 Q C 1.137 177.124 176.000 -0.023 0.000 0.878 21 Q CA 0.305 56.088 55.803 -0.033 0.000 0.944 21 Q CB 0.766 29.494 28.738 -0.017 0.000 1.100 21 Q HN 0.756 nan 8.270 nan 0.000 0.509 22 G N 0.285 109.063 108.800 -0.037 0.000 2.227 22 G HA2 -0.153 3.811 3.960 0.007 0.000 0.168 22 G HA3 -0.153 3.811 3.960 0.007 0.000 0.168 22 G C 0.085 174.962 174.900 -0.038 0.000 1.006 22 G CA -0.284 44.793 45.100 -0.039 0.000 0.684 22 G HN 0.375 nan 8.290 nan 0.000 0.489 23 A N 0.861 123.668 122.820 -0.022 0.000 2.454 23 A HA 0.690 5.014 4.320 0.007 0.000 0.260 23 A C -0.344 177.213 177.584 -0.045 0.000 1.106 23 A CA -0.337 51.692 52.037 -0.013 0.000 0.780 23 A CB 0.662 19.674 19.000 0.019 0.000 1.044 23 A HN 0.066 nan 8.150 nan 0.000 0.498 24 P HA 0.007 nan 4.420 nan 0.000 0.217 24 P C 0.755 178.029 177.300 -0.044 0.000 1.150 24 P CA 1.741 64.779 63.100 -0.104 0.000 0.832 24 P CB 0.255 31.828 31.700 -0.211 0.000 0.787 25 G N -1.914 106.884 108.800 -0.003 0.000 2.696 25 G HA2 0.676 4.640 3.960 0.007 0.000 0.295 25 G HA3 0.676 4.640 3.960 0.007 0.000 0.295 25 G C -1.935 172.979 174.900 0.023 0.000 1.398 25 G CA -0.216 44.894 45.100 0.017 0.000 0.920 25 G HN 0.158 nan 8.290 nan 0.000 0.492 26 A N 1.006 123.841 122.820 0.025 0.000 2.574 26 A HA 0.914 5.238 4.320 0.007 0.000 0.297 26 A C -0.505 177.094 177.584 0.024 0.000 1.062 26 A CA -0.346 51.706 52.037 0.026 0.000 0.686 26 A CB 1.634 20.652 19.000 0.030 0.000 1.285 26 A HN 1.927 nan 8.150 nan 0.000 0.403 27 M N 0.711 120.320 119.600 0.016 0.000 2.682 27 M HA 0.867 5.351 4.480 0.007 0.000 0.272 27 M C -1.986 174.331 176.300 0.028 0.000 1.232 27 M CA -0.902 54.413 55.300 0.025 0.000 0.849 27 M CB 1.808 34.426 32.600 0.029 0.000 1.695 27 M HN 1.284 nan 8.290 nan 0.000 0.481 28 V N 0.942 120.884 119.914 0.047 0.000 2.969 28 V HA 0.738 4.862 4.120 0.007 0.000 0.304 28 V C -1.923 174.216 176.094 0.075 0.000 1.192 28 V CA -0.336 61.999 62.300 0.059 0.000 0.962 28 V CB 2.646 34.490 31.823 0.036 0.000 1.045 28 V HN 1.019 nan 8.190 nan 0.000 0.428 29 R N 4.834 125.391 120.500 0.095 0.000 2.483 29 R HA 0.751 5.096 4.340 0.007 0.000 0.303 29 R C -2.051 174.300 176.300 0.086 0.000 0.987 29 R CA -0.391 55.769 56.100 0.101 0.000 0.881 29 R CB 2.048 32.421 30.300 0.122 0.000 1.177 29 R HN 0.600 nan 8.270 nan 0.000 0.451 30 V N 3.456 123.407 119.914 0.061 0.000 2.427 30 V HA 0.214 4.339 4.120 0.007 0.000 0.286 30 V C -0.272 175.853 176.094 0.051 0.000 1.034 30 V CA -0.612 61.678 62.300 -0.016 0.000 0.893 30 V CB 1.575 33.287 31.823 -0.186 0.000 0.982 30 V HN 0.676 nan 8.190 nan 0.000 0.452 31 D N 3.253 123.678 120.400 0.043 0.000 2.427 31 D HA 0.198 4.842 4.640 0.007 0.000 0.226 31 D C -0.751 175.569 176.300 0.032 0.000 1.076 31 D CA -0.347 53.693 54.000 0.067 0.000 0.849 31 D CB 1.316 42.165 40.800 0.082 0.000 1.052 31 D HN 0.565 nan 8.370 nan 0.000 0.515 32 D N 3.557 123.984 120.400 0.046 0.000 2.518 32 D HA 0.131 4.775 4.640 0.007 0.000 0.230 32 D C 0.273 176.602 176.300 0.048 0.000 1.138 32 D CA -0.189 53.819 54.000 0.013 0.000 0.964 32 D CB -0.779 40.020 40.800 -0.002 0.000 1.011 32 D HN 0.596 nan 8.370 nan 0.000 0.517 33 N N 3.068 121.796 118.700 0.048 0.000 2.714 33 N HA -0.285 4.459 4.740 0.007 0.000 0.252 33 N C 0.775 176.313 175.510 0.047 0.000 1.014 33 N CA 0.758 53.837 53.050 0.048 0.000 0.735 33 N CB -0.876 37.637 38.487 0.044 0.000 0.924 33 N HN 0.728 nan 8.380 nan 0.000 0.540 34 G N -1.750 107.081 108.800 0.052 0.000 2.176 34 G HA2 -0.235 3.730 3.960 0.007 0.000 0.232 34 G HA3 -0.235 3.730 3.960 0.007 0.000 0.232 34 G C 0.039 174.967 174.900 0.048 0.000 0.986 34 G CA 0.465 45.593 45.100 0.046 0.000 0.643 34 G HN 0.491 nan 8.290 nan 0.000 0.522 35 T N 2.253 116.847 114.554 0.066 0.000 2.779 35 T HA 0.643 4.997 4.350 0.007 0.000 0.280 35 T C 0.076 174.848 174.700 0.120 0.000 0.987 35 T CA -0.477 61.663 62.100 0.066 0.000 0.966 35 T CB 1.639 70.551 68.868 0.073 0.000 0.933 35 T HN 0.203 nan 8.240 nan 0.000 0.442 36 I N 3.575 124.184 120.570 0.066 0.000 2.428 36 I HA 0.317 4.492 4.170 0.007 0.000 0.296 36 I C 0.596 176.746 176.117 0.056 0.000 0.985 36 I CA -0.717 60.643 61.300 0.100 0.000 1.260 36 I CB 0.730 38.762 38.000 0.054 0.000 1.389 36 I HN 0.619 nan 8.210 nan 0.000 0.484 37 H N 5.578 124.646 119.070 -0.004 0.000 2.489 37 H HA 0.505 5.065 4.556 0.007 0.000 0.343 37 H C -0.602 174.728 175.328 0.004 0.000 1.086 37 H CA -0.739 55.304 56.048 -0.008 0.000 1.198 37 H CB 2.297 32.042 29.762 -0.028 0.000 1.490 37 H HN 0.515 nan 8.280 nan 0.000 0.504 38 Q N 2.633 122.493 119.800 0.099 0.000 2.268 38 Q HA 0.547 4.892 4.340 0.007 0.000 0.266 38 Q C -2.073 173.960 176.000 0.055 0.000 1.006 38 Q CA -0.926 54.922 55.803 0.075 0.000 0.824 38 Q CB 2.128 30.903 28.738 0.062 0.000 1.306 38 Q HN 0.359 nan 8.270 nan 0.000 0.424 39 L N 1.598 122.854 121.223 0.055 0.000 2.434 39 L HA 0.792 5.136 4.340 0.007 0.000 0.260 39 L C -0.899 175.996 176.870 0.042 0.000 0.983 39 L CA -0.229 54.636 54.840 0.042 0.000 0.820 39 L CB 2.599 44.680 42.059 0.037 0.000 1.361 39 L HN 0.951 nan 8.230 nan 0.000 0.410 40 S N 0.087 115.809 115.700 0.038 0.000 2.537 40 S HA 0.836 5.310 4.470 0.007 0.000 0.270 40 S C -1.253 173.370 174.600 0.039 0.000 1.142 40 S CA -0.814 57.409 58.200 0.039 0.000 0.870 40 S CB 2.333 65.558 63.200 0.043 0.000 1.112 40 S HN 0.642 nan 8.310 nan 0.000 0.466 41 E N 0.319 120.544 120.200 0.041 0.000 2.331 41 E HA 0.584 4.938 4.350 0.007 0.000 0.275 41 E C 0.218 176.838 176.600 0.033 0.000 0.895 41 E CA -0.006 56.422 56.400 0.046 0.000 0.753 41 E CB 1.545 31.290 29.700 0.074 0.000 1.216 41 E HN 1.537 nan 8.360 nan 0.000 0.434 42 G N 0.842 109.658 108.800 0.027 0.000 2.568 42 G HA2 -0.169 3.796 3.960 0.007 0.000 0.222 42 G HA3 -0.169 3.796 3.960 0.007 0.000 0.222 42 G C -0.738 174.169 174.900 0.010 0.000 1.321 42 G CA -0.410 44.696 45.100 0.009 0.000 0.893 42 G HN 1.159 nan 8.290 nan 0.000 0.569 43 V N -2.876 117.039 119.914 0.001 0.000 2.555 43 V HA 0.873 4.997 4.120 0.007 0.000 0.302 43 V C 1.157 177.280 176.094 0.048 0.000 1.038 43 V CA 0.397 62.703 62.300 0.010 0.000 0.887 43 V CB 0.921 32.730 31.823 -0.022 0.000 0.991 43 V HN 2.548 nan 8.190 nan 0.000 0.434 44 A N 2.367 125.228 122.820 0.069 0.000 1.968 44 A HA 0.096 4.421 4.320 0.007 0.000 0.217 44 A C 0.936 178.630 177.584 0.182 0.000 1.169 44 A CA 1.588 53.694 52.037 0.114 0.000 0.638 44 A CB -0.278 18.766 19.000 0.074 0.000 0.812 44 A HN 0.986 nan 8.150 nan 0.000 0.446 45 D N -1.207 119.273 120.400 0.133 0.000 2.542 45 D HA 0.209 4.853 4.640 0.007 0.000 0.252 45 D C 0.955 177.290 176.300 0.059 0.000 1.222 45 D CA -0.535 53.575 54.000 0.182 0.000 0.895 45 D CB 0.998 41.863 40.800 0.107 0.000 1.207 45 D HN 0.344 nan 8.370 nan 0.000 0.558 46 R N 2.825 123.286 120.500 -0.064 0.000 2.236 46 R HA 0.130 4.474 4.340 0.007 0.000 0.208 46 R C 1.166 177.401 176.300 -0.109 0.000 1.036 46 R CA 0.863 56.833 56.100 -0.216 0.000 1.001 46 R CB 0.031 30.009 30.300 -0.537 0.000 0.896 46 R HN 0.203 nan 8.270 nan 0.000 0.464 47 A N 1.493 124.297 122.820 -0.026 0.000 1.935 47 A HA -0.067 4.257 4.320 0.007 0.000 0.214 47 A C 2.201 179.787 177.584 0.003 0.000 1.178 47 A CA 1.361 53.397 52.037 -0.001 0.000 0.640 47 A CB -0.431 18.595 19.000 0.042 0.000 0.825 47 A HN 0.545 nan 8.150 nan 0.000 0.447 48 T N -5.022 109.541 114.554 0.015 0.000 3.057 48 T HA 0.389 4.744 4.350 0.007 0.000 0.254 48 T C 1.499 176.199 174.700 0.000 0.000 1.094 48 T CA 1.205 63.310 62.100 0.009 0.000 1.088 48 T CB 0.185 69.062 68.868 0.014 0.000 0.934 48 T HN 1.648 nan 8.240 nan 0.000 0.497 49 G N 1.915 110.711 108.800 -0.006 0.000 2.179 49 G HA2 -0.311 3.653 3.960 0.007 0.000 0.260 49 G HA3 -0.311 3.653 3.960 0.007 0.000 0.260 49 G C 0.179 175.078 174.900 -0.002 0.000 0.977 49 G CA 0.133 45.227 45.100 -0.011 0.000 0.641 49 G HN 0.880 nan 8.290 nan 0.000 0.533 50 R N 0.989 121.493 120.500 0.006 0.000 2.538 50 R HA 0.484 4.828 4.340 0.007 0.000 0.282 50 R C 0.971 177.280 176.300 0.015 0.000 1.009 50 R CA 0.418 56.523 56.100 0.008 0.000 1.063 50 R CB 0.111 30.414 30.300 0.005 0.000 0.945 50 R HN 0.769 nan 8.270 nan 0.000 0.414 51 A N 5.381 128.210 122.820 0.015 0.000 2.445 51 A HA 0.141 4.466 4.320 0.007 0.000 0.242 51 A C 0.325 177.928 177.584 0.032 0.000 1.075 51 A CA -0.434 51.615 52.037 0.021 0.000 0.777 51 A CB 0.279 19.291 19.000 0.019 0.000 1.013 51 A HN 0.875 nan 8.150 nan 0.000 0.493 52 I N 1.055 121.649 120.570 0.039 0.000 2.638 52 I HA 0.384 4.559 4.170 0.007 0.000 0.286 52 I C 0.554 176.702 176.117 0.053 0.000 1.088 52 I CA 0.580 61.913 61.300 0.054 0.000 1.397 52 I CB 1.131 39.166 38.000 0.058 0.000 1.414 52 I HN 0.710 nan 8.210 nan 0.000 0.566 53 T N 2.709 117.303 114.554 0.067 0.000 2.894 53 T HA 0.179 4.534 4.350 0.007 0.000 0.309 53 T C 0.789 175.542 174.700 0.089 0.000 1.208 53 T CA -0.006 62.134 62.100 0.066 0.000 1.016 53 T CB 1.432 70.334 68.868 0.057 0.000 1.192 53 T HN 0.760 nan 8.240 nan 0.000 0.491 54 T N -0.231 114.374 114.554 0.086 0.000 3.077 54 T HA -0.066 4.288 4.350 0.007 0.000 0.269 54 T C 1.558 176.342 174.700 0.140 0.000 1.146 54 T CA 1.647 63.814 62.100 0.111 0.000 1.091 54 T CB -0.790 68.138 68.868 0.099 0.000 0.892 54 T HN 0.749 nan 8.240 nan 0.000 0.533 55 T N -1.855 112.771 114.554 0.120 0.000 3.086 55 T HA 0.166 4.521 4.350 0.007 0.000 0.250 55 T C 0.050 174.839 174.700 0.148 0.000 1.074 55 T CA -0.567 61.608 62.100 0.124 0.000 0.988 55 T CB -0.189 68.732 68.868 0.089 0.000 0.988 55 T HN 0.180 nan 8.240 nan 0.000 0.530 56 D N 2.726 123.231 120.400 0.174 0.000 2.425 56 D HA 0.231 4.875 4.640 0.007 0.000 0.247 56 D C 0.436 176.919 176.300 0.304 0.000 1.147 56 D CA 0.040 54.164 54.000 0.206 0.000 0.879 56 D CB 0.771 41.690 40.800 0.200 0.000 1.179 56 D HN 0.355 nan 8.370 nan 0.000 0.456 57 R N 1.429 122.072 120.500 0.239 0.000 2.679 57 R HA 0.521 4.865 4.340 0.007 0.000 0.269 57 R C -0.058 176.397 176.300 0.258 0.000 1.076 57 R CA -0.225 55.970 56.100 0.157 0.000 1.160 57 R CB 0.515 30.856 30.300 0.068 0.000 1.054 57 R HN 0.472 nan 8.270 nan 0.000 0.507 58 F N -2.817 117.097 119.950 -0.061 0.000 2.741 58 F HA 0.471 5.003 4.527 0.008 0.000 0.313 58 F C -1.020 174.520 175.800 -0.433 0.000 1.153 58 F CA -1.556 56.284 58.000 -0.267 0.000 0.931 58 F CB 1.089 40.035 39.000 -0.089 0.000 1.335 58 F HN 0.124 nan 8.300 nan 0.000 0.460 59 R N 1.446 121.524 120.500 -0.704 0.000 2.234 59 R HA 0.445 4.790 4.340 0.007 0.000 0.324 59 R C 0.676 176.896 176.300 -0.133 0.000 1.054 59 R CA -0.124 55.683 56.100 -0.489 0.000 0.912 59 R CB 1.680 31.647 30.300 -0.555 0.000 1.030 59 R HN 0.779 nan 8.270 nan 0.000 0.455 60 V N 0.921 120.762 119.914 -0.122 0.000 3.623 60 V HA 0.205 4.329 4.120 0.007 0.000 0.271 60 V C 1.129 177.282 176.094 0.100 0.000 1.248 60 V CA 0.715 63.057 62.300 0.071 0.000 1.156 60 V CB -0.771 31.018 31.823 -0.058 0.000 0.870 60 V HN 1.038 nan 8.190 nan 0.000 0.453 61 G N 1.467 110.294 108.800 0.045 0.000 2.596 61 G HA2 -0.367 3.597 3.960 0.007 0.000 0.295 61 G HA3 -0.367 3.597 3.960 0.007 0.000 0.295 61 G C 0.844 175.774 174.900 0.050 0.000 1.240 61 G CA 0.628 45.777 45.100 0.082 0.000 0.985 61 G HN 0.805 nan 8.290 nan 0.000 0.555 62 S N 0.160 115.921 115.700 0.101 0.000 2.603 62 S HA 0.114 4.589 4.470 0.007 0.000 0.229 62 S C 2.331 176.766 174.600 -0.275 0.000 0.972 62 S CA 1.007 59.203 58.200 -0.006 0.000 0.935 62 S CB 0.005 63.328 63.200 0.204 0.000 0.769 62 S HN 0.720 nan 8.310 nan 0.000 0.536 63 V N 1.992 121.895 119.914 -0.019 0.000 2.546 63 V HA -0.222 3.902 4.120 0.007 0.000 0.254 63 V C 2.398 178.544 176.094 0.087 0.000 1.076 63 V CA 1.987 64.349 62.300 0.102 0.000 1.087 63 V CB -1.339 30.655 31.823 0.285 0.000 0.674 63 V HN 0.530 nan 8.190 nan 0.000 0.470 64 T N -0.409 114.132 114.554 -0.022 0.000 2.778 64 T HA -0.260 4.095 4.350 0.007 0.000 0.269 64 T C 1.852 176.555 174.700 0.005 0.000 1.050 64 T CA 1.531 63.605 62.100 -0.044 0.000 1.137 64 T CB -0.261 68.573 68.868 -0.057 0.000 0.860 64 T HN 0.552 nan 8.240 nan 0.000 0.468 65 K N 0.966 121.250 120.400 -0.193 0.000 2.147 65 K HA -0.023 4.301 4.320 0.007 0.000 0.205 65 K C 2.672 179.205 176.600 -0.111 0.000 1.049 65 K CA 1.256 57.306 56.287 -0.395 0.000 0.936 65 K CB -0.116 31.805 32.500 -0.963 0.000 0.722 65 K HN 0.221 nan 8.250 nan 0.000 0.446 66 S N 0.711 116.424 115.700 0.021 0.000 2.387 66 S HA -0.052 4.422 4.470 0.007 0.000 0.226 66 S C 1.656 176.370 174.600 0.190 0.000 1.026 66 S CA 0.987 59.311 58.200 0.206 0.000 0.972 66 S CB -0.243 63.204 63.200 0.412 0.000 0.814 66 S HN 0.172 nan 8.310 nan 0.000 0.477 67 F N 2.275 122.195 119.950 -0.050 0.000 2.102 67 F HA -0.108 4.424 4.527 0.007 0.000 0.298 67 F C 2.805 178.691 175.800 0.144 0.000 1.105 67 F CA 1.109 59.029 58.000 -0.133 0.000 1.239 67 F CB -0.868 37.776 39.000 -0.595 0.000 0.991 67 F HN 0.088 nan 8.300 nan 0.000 0.474 68 S N -0.046 115.906 115.700 0.420 0.000 2.370 68 S HA -0.215 4.259 4.470 0.007 0.000 0.226 68 S C 2.340 177.144 174.600 0.341 0.000 1.033 68 S CA 1.096 59.568 58.200 0.453 0.000 1.011 68 S CB -0.767 62.745 63.200 0.520 0.000 0.852 68 S HN 0.380 nan 8.310 nan 0.000 0.457 69 A N 0.996 124.048 122.820 0.387 0.000 1.933 69 A HA -0.039 4.285 4.320 0.007 0.000 0.218 69 A C 2.331 180.020 177.584 0.174 0.000 1.175 69 A CA 1.407 53.629 52.037 0.308 0.000 0.628 69 A CB -0.852 18.356 19.000 0.346 0.000 0.814 69 A HN 0.343 nan 8.150 nan 0.000 0.444 70 V N -0.329 119.687 119.914 0.170 0.000 2.343 70 V HA -0.237 3.888 4.120 0.007 0.000 0.247 70 V C 2.594 178.739 176.094 0.085 0.000 1.051 70 V CA 2.001 64.364 62.300 0.104 0.000 1.036 70 V CB -0.727 31.171 31.823 0.124 0.000 0.654 70 V HN 0.385 nan 8.190 nan 0.000 0.451 71 V N -0.207 119.777 119.914 0.117 0.000 2.287 71 V HA -0.286 3.838 4.120 0.007 0.000 0.248 71 V C 2.315 178.409 176.094 -0.001 0.000 1.053 71 V CA 2.125 64.454 62.300 0.049 0.000 1.027 71 V CB -0.583 31.258 31.823 0.030 0.000 0.646 71 V HN 0.444 nan 8.190 nan 0.000 0.447 72 L N -0.855 120.372 121.223 0.007 0.000 2.046 72 L HA -0.192 4.152 4.340 0.007 0.000 0.208 72 L C 2.374 179.220 176.870 -0.040 0.000 1.077 72 L CA 1.495 56.308 54.840 -0.045 0.000 0.747 72 L CB -0.478 41.554 42.059 -0.045 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 L N -1.032 120.187 121.223 -0.007 0.000 2.156 73 L HA -0.181 4.163 4.340 0.007 0.000 0.208 73 L C 2.642 179.496 176.870 -0.027 0.000 1.095 73 L CA 0.937 55.766 54.840 -0.017 0.000 0.770 73 L CB -0.405 41.652 42.059 -0.004 0.000 0.914 73 L HN 0.324 nan 8.230 nan 0.000 0.439 74 Q N -0.075 119.713 119.800 -0.021 0.000 2.119 74 Q HA -0.167 4.178 4.340 0.007 0.000 0.201 74 Q C 2.349 178.325 176.000 -0.041 0.000 0.972 74 Q CA 1.191 56.978 55.803 -0.027 0.000 0.847 74 Q CB -0.111 28.617 28.738 -0.017 0.000 0.903 74 Q HN 0.538 nan 8.270 nan 0.000 0.433 75 L N -0.050 121.138 121.223 -0.058 0.000 2.131 75 L HA -0.166 4.178 4.340 0.007 0.000 0.210 75 L C 2.319 179.142 176.870 -0.078 0.000 1.092 75 L CA 0.619 55.410 54.840 -0.082 0.000 0.759 75 L CB -0.481 41.505 42.059 -0.122 0.000 0.903 75 L HN 0.092 nan 8.230 nan 0.000 0.435 76 V N -0.275 119.597 119.914 -0.069 0.000 2.295 76 V HA -0.295 3.829 4.120 0.007 0.000 0.246 76 V C 2.136 178.207 176.094 -0.039 0.000 1.049 76 V CA 1.927 64.195 62.300 -0.053 0.000 1.024 76 V CB -0.512 31.285 31.823 -0.045 0.000 0.648 76 V HN 0.416 nan 8.190 nan 0.000 0.447 77 D N 0.029 120.408 120.400 -0.036 0.000 2.149 77 D HA -0.176 4.469 4.640 0.007 0.000 0.198 77 D C 2.128 178.411 176.300 -0.028 0.000 0.990 77 D CA 1.305 55.287 54.000 -0.029 0.000 0.839 77 D CB -0.173 40.611 40.800 -0.028 0.000 0.948 77 D HN 0.575 nan 8.370 nan 0.000 0.460 78 E N -0.733 119.447 120.200 -0.033 0.000 2.502 78 E HA 0.166 4.520 4.350 0.007 0.000 0.194 78 E C 1.158 177.740 176.600 -0.029 0.000 1.062 78 E CA 0.374 56.756 56.400 -0.031 0.000 0.867 78 E CB 0.285 29.963 29.700 -0.036 0.000 0.888 78 E HN 0.288 nan 8.360 nan 0.000 0.510 79 G N 1.757 110.539 108.800 -0.030 0.000 2.143 79 G HA2 -0.334 3.631 3.960 0.007 0.000 0.249 79 G HA3 -0.334 3.631 3.960 0.007 0.000 0.249 79 G C 0.775 175.661 174.900 -0.022 0.000 0.981 79 G CA 0.561 45.649 45.100 -0.020 0.000 0.665 79 G HN 0.252 nan 8.290 nan 0.000 0.528 80 K N -1.285 119.085 120.400 -0.050 0.000 2.367 80 K HA 0.502 4.826 4.320 0.007 0.000 0.194 80 K C 0.256 176.780 176.600 -0.127 0.000 1.027 80 K CA 0.236 56.480 56.287 -0.072 0.000 1.075 80 K CB 0.644 33.084 32.500 -0.100 0.000 0.845 80 K HN 0.348 nan 8.250 nan 0.000 0.529 81 L N 0.452 121.602 121.223 -0.121 0.000 2.482 81 L HA 0.372 4.716 4.340 0.007 0.000 0.263 81 L C -2.194 174.651 176.870 -0.041 0.000 0.957 81 L CA -0.557 54.159 54.840 -0.207 0.000 0.836 81 L CB 2.199 44.093 42.059 -0.276 0.000 1.324 81 L HN -0.162 nan 8.230 nan 0.000 0.406 82 D N 4.049 124.492 120.400 0.072 0.000 2.408 82 D HA 0.303 4.948 4.640 0.007 0.000 0.243 82 D C 0.872 177.216 176.300 0.073 0.000 1.075 82 D CA -0.329 53.718 54.000 0.078 0.000 0.832 82 D CB 1.700 42.566 40.800 0.110 0.000 1.162 82 D HN 0.693 nan 8.370 nan 0.000 0.515 83 L N 2.235 123.473 121.223 0.024 0.000 2.191 83 L HA -0.092 4.252 4.340 0.007 0.000 0.212 83 L C 1.185 178.074 176.870 0.031 0.000 1.103 83 L CA 0.909 55.758 54.840 0.015 0.000 0.769 83 L CB 0.037 42.095 42.059 -0.001 0.000 0.908 83 L HN 0.373 nan 8.230 nan 0.000 0.438 84 D N 0.078 120.499 120.400 0.034 0.000 2.349 84 D HA 0.166 4.810 4.640 0.007 0.000 0.214 84 D C 0.863 177.181 176.300 0.030 0.000 1.063 84 D CA 0.165 54.181 54.000 0.027 0.000 0.847 84 D CB 0.394 41.203 40.800 0.015 0.000 0.933 84 D HN 0.180 nan 8.370 nan 0.000 0.513 85 A N 0.636 123.493 122.820 0.061 0.000 2.386 85 A HA 0.322 4.646 4.320 0.007 0.000 0.248 85 A C 0.736 178.337 177.584 0.028 0.000 1.082 85 A CA -0.188 51.867 52.037 0.030 0.000 0.789 85 A CB 0.534 19.562 19.000 0.046 0.000 1.025 85 A HN 0.008 nan 8.150 nan 0.000 0.490 86 S N 0.238 115.910 115.700 -0.047 0.000 2.576 86 S HA 0.185 4.659 4.470 0.007 0.000 0.276 86 S C 1.623 176.213 174.600 -0.016 0.000 1.339 86 S CA -0.528 57.651 58.200 -0.035 0.000 1.039 86 S CB 1.317 64.480 63.200 -0.062 0.000 0.902 86 S HN 0.524 nan 8.310 nan 0.000 0.516 87 V N 2.739 122.668 119.914 0.024 0.000 2.324 87 V HA -0.214 3.911 4.120 0.007 0.000 0.250 87 V C 1.957 178.066 176.094 0.026 0.000 1.060 87 V CA 1.833 64.171 62.300 0.063 0.000 1.042 87 V CB -0.721 31.110 31.823 0.014 0.000 0.650 87 V HN 0.694 nan 8.190 nan 0.000 0.450 88 N N -0.289 118.394 118.700 -0.028 0.000 2.453 88 N HA -0.111 4.633 4.740 0.007 0.000 0.183 88 N C 1.783 177.229 175.510 -0.108 0.000 1.041 88 N CA 1.337 54.359 53.050 -0.046 0.000 0.900 88 N CB -0.463 37.999 38.487 -0.042 0.000 0.961 88 N HN 0.453 nan 8.380 nan 0.000 0.443 89 T N -0.232 114.190 114.554 -0.220 0.000 2.759 89 T HA -0.115 4.239 4.350 0.007 0.000 0.269 89 T C 1.088 175.533 174.700 -0.426 0.000 1.042 89 T CA 1.230 63.093 62.100 -0.396 0.000 1.140 89 T CB -0.176 68.311 68.868 -0.635 0.000 0.864 89 T HN 0.331 nan 8.240 nan 0.000 0.455 90 Y N -0.172 120.100 120.300 -0.046 0.000 2.503 90 Y HA 0.436 4.991 4.550 0.008 0.000 0.277 90 Y C 0.902 176.770 175.900 -0.052 0.000 1.102 90 Y CA -0.072 57.997 58.100 -0.053 0.000 1.261 90 Y CB 0.317 38.738 38.460 -0.065 0.000 1.096 90 Y HN 0.050 nan 8.280 nan 0.000 0.546 91 L N 3.434 124.706 121.223 0.080 0.000 2.495 91 L HA 0.359 4.703 4.340 0.007 0.000 0.248 91 L C -2.646 174.226 176.870 0.004 0.000 1.229 91 L CA -1.927 52.932 54.840 0.032 0.000 0.942 91 L CB 1.115 43.186 42.059 0.020 0.000 1.242 91 L HN -0.203 nan 8.230 nan 0.000 0.484 92 P HA 0.046 nan 4.420 nan 0.000 0.268 92 P C 0.937 178.231 177.300 -0.011 0.000 1.204 92 P CA 0.766 63.855 63.100 -0.019 0.000 0.768 92 P CB 1.245 32.932 31.700 -0.022 0.000 0.842 93 G N 1.980 110.772 108.800 -0.013 0.000 2.168 93 G HA2 -0.328 3.636 3.960 0.007 0.000 0.263 93 G HA3 -0.328 3.636 3.960 0.007 0.000 0.263 93 G C 0.585 175.484 174.900 -0.001 0.000 0.977 93 G CA 0.373 45.469 45.100 -0.007 0.000 0.659 93 G HN 0.543 nan 8.290 nan 0.000 0.533 94 L N -0.433 120.789 121.223 -0.001 0.000 2.027 94 L HA 0.431 4.776 4.340 0.007 0.000 0.206 94 L C 1.439 178.313 176.870 0.007 0.000 1.074 94 L CA 1.689 56.531 54.840 0.004 0.000 0.745 94 L CB -0.045 42.015 42.059 0.001 0.000 0.898 94 L HN 0.369 nan 8.230 nan 0.000 0.433 95 L N -0.042 121.183 121.223 0.004 0.000 2.330 95 L HA 0.356 4.701 4.340 0.007 0.000 0.271 95 L C -1.418 175.456 176.870 0.007 0.000 1.013 95 L CA -1.667 53.179 54.840 0.009 0.000 0.816 95 L CB 1.147 43.210 42.059 0.007 0.000 1.287 95 L HN -0.092 nan 8.230 nan 0.000 0.435 96 P HA -0.047 nan 4.420 nan 0.000 0.233 96 P C -0.316 176.987 177.300 0.005 0.000 1.167 96 P CA 0.828 63.934 63.100 0.009 0.000 0.770 96 P CB 0.395 32.104 31.700 0.015 0.000 0.837 97 D N 0.861 121.264 120.400 0.005 0.000 2.549 97 D HA 0.061 4.705 4.640 0.007 0.000 0.251 97 D C 0.203 176.500 176.300 -0.004 0.000 1.153 97 D CA -0.402 53.600 54.000 0.002 0.000 0.861 97 D CB 1.221 42.026 40.800 0.008 0.000 1.207 97 D HN -0.173 nan 8.370 nan 0.000 0.543 98 D N 2.656 123.049 120.400 -0.011 0.000 2.363 98 D HA -0.065 4.580 4.640 0.007 0.000 0.226 98 D C 0.862 177.151 176.300 -0.019 0.000 1.020 98 D CA 0.295 54.283 54.000 -0.021 0.000 0.892 98 D CB 0.162 40.945 40.800 -0.028 0.000 0.900 98 D HN 0.222 nan 8.370 nan 0.000 0.531 99 R N -0.027 120.467 120.500 -0.010 0.000 2.334 99 R HA 0.278 4.623 4.340 0.007 0.000 0.216 99 R C 0.389 176.688 176.300 -0.001 0.000 0.905 99 R CA -0.287 55.810 56.100 -0.006 0.000 1.064 99 R CB 0.523 30.822 30.300 -0.001 0.000 1.046 99 R HN 0.279 nan 8.270 nan 0.000 0.508 100 I N 2.721 123.291 120.570 -0.001 0.000 2.517 100 I HA -0.043 4.132 4.170 0.007 0.000 0.285 100 I C 1.020 177.136 176.117 -0.002 0.000 1.106 100 I CA 0.327 61.628 61.300 0.001 0.000 1.402 100 I CB 0.908 38.909 38.000 0.001 0.000 1.399 100 I HN 0.018 nan 8.210 nan 0.000 0.535 101 T N 2.292 116.847 114.554 0.002 0.000 2.944 101 T HA 0.336 4.691 4.350 0.007 0.000 0.284 101 T C 1.158 175.858 174.700 -0.002 0.000 1.010 101 T CA -0.894 61.211 62.100 0.008 0.000 1.025 101 T CB 1.892 70.768 68.868 0.014 0.000 1.079 101 T HN 0.217 nan 8.240 nan 0.000 0.516 102 V N 1.140 121.063 119.914 0.015 0.000 2.332 102 V HA -0.134 3.991 4.120 0.007 0.000 0.248 102 V C 3.009 179.078 176.094 -0.042 0.000 1.055 102 V CA 2.150 64.436 62.300 -0.024 0.000 1.038 102 V CB -1.010 30.812 31.823 -0.003 0.000 0.651 102 V HN 0.938 nan 8.190 nan 0.000 0.450 103 R N -0.291 120.204 120.500 -0.008 0.000 2.091 103 R HA -0.227 4.117 4.340 0.007 0.000 0.238 103 R C 2.426 178.735 176.300 0.016 0.000 1.136 103 R CA 1.988 58.092 56.100 0.007 0.000 0.959 103 R CB -0.191 30.120 30.300 0.018 0.000 0.856 103 R HN 0.618 nan 8.270 nan 0.000 0.437 104 Q N -0.514 119.292 119.800 0.010 0.000 2.084 104 Q HA -0.123 4.221 4.340 0.007 0.000 0.202 104 Q C 2.174 178.159 176.000 -0.025 0.000 0.978 104 Q CA 1.645 57.459 55.803 0.018 0.000 0.844 104 Q CB 0.044 28.792 28.738 0.017 0.000 0.898 104 Q HN 0.187 nan 8.270 nan 0.000 0.426 105 V N 0.837 120.702 119.914 -0.081 0.000 2.295 105 V HA -0.277 3.847 4.120 0.007 0.000 0.246 105 V C 2.091 178.018 176.094 -0.278 0.000 1.049 105 V CA 1.774 63.967 62.300 -0.179 0.000 1.024 105 V CB -0.375 31.325 31.823 -0.205 0.000 0.648 105 V HN 0.445 nan 8.190 nan 0.000 0.447 106 M N 0.335 119.817 119.600 -0.196 0.000 2.476 106 M HA -0.064 4.420 4.480 0.007 0.000 0.262 106 M C 1.716 178.150 176.300 0.222 0.000 1.079 106 M CA 1.548 56.801 55.300 -0.077 0.000 1.104 106 M CB -0.238 32.378 32.600 0.027 0.000 1.409 106 M HN 0.536 nan 8.290 nan 0.000 0.467 107 S N -2.265 113.519 115.700 0.141 0.000 2.568 107 S HA 0.102 4.576 4.470 0.007 0.000 0.232 107 S C 0.248 175.005 174.600 0.262 0.000 0.975 107 S CA -0.513 57.896 58.200 0.348 0.000 0.949 107 S CB -0.317 63.075 63.200 0.321 0.000 0.829 107 S HN 0.519 nan 8.310 nan 0.000 0.479 108 H N 1.050 120.195 119.070 0.125 0.000 2.839 108 H HA -0.102 4.458 4.556 0.007 0.000 0.298 108 H C 0.260 175.554 175.328 -0.057 0.000 1.224 108 H CA 1.033 57.031 56.048 -0.085 0.000 1.144 108 H CB -1.720 27.804 29.762 -0.396 0.000 1.372 108 H HN 0.591 nan 8.280 nan 0.000 0.408 109 R N 0.137 120.693 120.500 0.093 0.000 2.546 109 R HA 0.110 4.454 4.340 0.007 0.000 0.320 109 R C 1.672 178.001 176.300 0.048 0.000 1.021 109 R CA 0.706 56.864 56.100 0.095 0.000 1.088 109 R CB 0.577 30.959 30.300 0.136 0.000 1.278 109 R HN 0.313 nan 8.270 nan 0.000 0.557 110 S N -0.702 115.009 115.700 0.019 0.000 2.496 110 S HA 0.059 4.534 4.470 0.007 0.000 0.224 110 S C 1.608 176.222 174.600 0.022 0.000 0.996 110 S CA 0.622 58.829 58.200 0.011 0.000 0.927 110 S CB 0.351 63.545 63.200 -0.011 0.000 0.774 110 S HN 0.440 nan 8.310 nan 0.000 0.524 111 G N 0.989 109.803 108.800 0.023 0.000 2.179 111 G HA2 -0.235 3.729 3.960 0.007 0.000 0.260 111 G HA3 -0.235 3.729 3.960 0.007 0.000 0.260 111 G C -0.016 174.915 174.900 0.053 0.000 0.977 111 G CA 0.248 45.369 45.100 0.036 0.000 0.641 111 G HN 0.550 nan 8.290 nan 0.000 0.533 112 L N 0.533 121.782 121.223 0.044 0.000 2.462 112 L HA 0.347 4.691 4.340 0.007 0.000 0.272 112 L C 1.082 178.003 176.870 0.086 0.000 1.166 112 L CA -0.988 53.899 54.840 0.078 0.000 0.880 112 L CB 0.342 42.438 42.059 0.062 0.000 1.142 112 L HN 0.252 nan 8.230 nan 0.000 0.473 113 Y N 3.275 123.578 120.300 0.006 0.000 2.497 113 Y HA -0.067 4.487 4.550 0.007 0.000 0.334 113 Y C 0.547 176.407 175.900 -0.067 0.000 1.199 113 Y CA -0.130 57.939 58.100 -0.051 0.000 1.425 113 Y CB 0.500 38.919 38.460 -0.070 0.000 1.291 113 Y HN 0.490 nan 8.280 nan 0.000 0.562 114 D N 5.618 125.536 120.400 -0.803 0.000 2.393 114 D HA -0.036 4.608 4.640 0.007 0.000 0.232 114 D C 0.468 176.282 176.300 -0.810 0.000 1.192 114 D CA -0.179 53.412 54.000 -0.682 0.000 0.882 114 D CB 0.046 40.508 40.800 -0.563 0.000 1.038 114 D HN 0.679 nan 8.370 nan 0.000 0.499 115 Y N 1.479 121.666 120.300 -0.189 0.000 2.384 115 Y HA -0.184 4.370 4.550 0.007 0.000 0.289 115 Y C 2.093 177.900 175.900 -0.154 0.000 1.152 115 Y CA 1.364 59.438 58.100 -0.043 0.000 1.258 115 Y CB -1.230 37.236 38.460 0.009 0.000 0.979 115 Y HN 0.294 nan 8.280 nan 0.000 0.549 116 T N -2.604 111.480 114.554 -0.783 0.000 3.051 116 T HA -0.112 4.242 4.350 0.007 0.000 0.269 116 T C 1.295 175.787 174.700 -0.346 0.000 1.127 116 T CA 1.168 62.943 62.100 -0.541 0.000 1.107 116 T CB -0.593 68.085 68.868 -0.316 0.000 0.898 116 T HN 0.354 nan 8.240 nan 0.000 0.517 117 N N 1.904 120.422 118.700 -0.303 0.000 2.289 117 N HA -0.038 4.706 4.740 0.007 0.000 0.184 117 N C 1.374 176.849 175.510 -0.059 0.000 1.016 117 N CA 1.285 54.238 53.050 -0.161 0.000 0.872 117 N CB -0.273 38.077 38.487 -0.228 0.000 0.973 117 N HN 0.496 nan 8.380 nan 0.000 0.433 118 D N -0.058 120.323 120.400 -0.031 0.000 2.120 118 D HA -0.013 4.631 4.640 0.007 0.000 0.202 118 D C 1.900 178.142 176.300 -0.096 0.000 0.972 118 D CA 0.768 54.787 54.000 0.032 0.000 0.837 118 D CB -0.228 40.661 40.800 0.149 0.000 0.989 118 D HN 0.242 nan 8.370 nan 0.000 0.469 119 M N -0.467 118.952 119.600 -0.301 0.000 2.149 119 M HA -0.118 4.367 4.480 0.007 0.000 0.261 119 M C 0.500 176.509 176.300 -0.486 0.000 1.064 119 M CA 1.214 56.179 55.300 -0.558 0.000 1.102 119 M CB -0.015 31.854 32.600 -1.219 0.000 1.369 119 M HN -0.068 nan 8.290 nan 0.000 0.408 120 F N -0.923 118.984 119.950 -0.072 0.000 2.791 120 F HA 0.423 4.954 4.527 0.007 0.000 0.308 120 F C 1.582 177.361 175.800 -0.035 0.000 1.138 120 F CA -0.721 57.232 58.000 -0.078 0.000 1.294 120 F CB -1.348 37.560 39.000 -0.152 0.000 0.975 120 F HN -0.039 nan 8.300 nan 0.000 0.512 121 A N -0.743 122.134 122.820 0.094 0.000 1.940 121 A HA -0.130 4.194 4.320 0.007 0.000 0.219 121 A C 1.060 178.694 177.584 0.084 0.000 1.176 121 A CA 1.339 53.423 52.037 0.078 0.000 0.631 121 A CB -0.344 18.691 19.000 0.059 0.000 0.814 121 A HN 0.319 nan 8.150 nan 0.000 0.446 122 Q N -1.078 118.781 119.800 0.097 0.000 2.333 122 Q HA 0.472 4.817 4.340 0.007 0.000 0.265 122 Q C 0.737 176.807 176.000 0.117 0.000 0.989 122 Q CA 0.028 55.885 55.803 0.089 0.000 0.842 122 Q CB 1.640 30.423 28.738 0.074 0.000 1.262 122 Q HN 0.304 nan 8.270 nan 0.000 0.451 123 T N 0.529 115.133 114.554 0.083 0.000 2.643 123 T HA -0.115 4.239 4.350 0.007 0.000 0.264 123 T C 1.540 176.294 174.700 0.091 0.000 1.045 123 T CA 1.489 63.623 62.100 0.057 0.000 1.155 123 T CB 0.043 68.910 68.868 -0.002 0.000 0.863 123 T HN 0.355 nan 8.240 nan 0.000 0.420 124 V N 2.156 122.123 119.914 0.088 0.000 2.379 124 V HA -0.042 4.082 4.120 0.007 0.000 0.245 124 V C -0.662 175.536 176.094 0.174 0.000 1.044 124 V CA 1.385 63.770 62.300 0.140 0.000 1.036 124 V CB -1.396 30.486 31.823 0.099 0.000 0.664 124 V HN 0.347 nan 8.190 nan 0.000 0.453 125 P HA -0.112 nan 4.420 nan 0.000 0.216 125 P C 1.723 179.104 177.300 0.136 0.000 1.150 125 P CA 1.840 65.004 63.100 0.107 0.000 0.837 125 P CB -0.285 31.463 31.700 0.081 0.000 0.786 126 G N -0.919 107.998 108.800 0.194 0.000 2.402 126 G HA2 -0.282 3.682 3.960 0.007 0.000 0.216 126 G HA3 -0.282 3.682 3.960 0.007 0.000 0.216 126 G C 1.387 176.502 174.900 0.357 0.000 1.162 126 G CA 0.298 45.566 45.100 0.279 0.000 0.777 126 G HN 0.180 nan 8.290 nan 0.000 0.539 127 F N 1.535 121.579 119.950 0.156 0.000 2.134 127 F HA -0.033 4.498 4.527 0.007 0.000 0.299 127 F C 2.428 178.295 175.800 0.112 0.000 1.097 127 F CA 1.946 59.998 58.000 0.086 0.000 1.264 127 F CB -0.265 38.718 39.000 -0.027 0.000 1.001 127 F HN 0.308 nan 8.300 nan 0.000 0.479 128 E N -0.559 119.592 120.200 -0.082 0.000 2.153 128 E HA -0.169 4.186 4.350 0.007 0.000 0.194 128 E C 2.233 178.762 176.600 -0.118 0.000 0.988 128 E CA 1.167 57.460 56.400 -0.179 0.000 0.811 128 E CB -0.116 29.574 29.700 -0.017 0.000 0.746 128 E HN 0.423 nan 8.360 nan 0.000 0.466 129 S N -0.005 115.687 115.700 -0.013 0.000 2.356 129 S HA -0.161 4.313 4.470 0.007 0.000 0.223 129 S C 2.046 176.672 174.600 0.042 0.000 1.032 129 S CA 1.518 59.733 58.200 0.026 0.000 1.005 129 S CB -0.044 63.197 63.200 0.068 0.000 0.867 129 S HN 0.450 nan 8.310 nan 0.000 0.449 130 V N 1.547 121.517 119.914 0.093 0.000 3.471 130 V HA 0.145 4.269 4.120 0.007 0.000 0.258 130 V C 1.982 178.177 176.094 0.168 0.000 1.192 130 V CA 0.690 63.131 62.300 0.236 0.000 1.116 130 V CB -0.717 31.355 31.823 0.415 0.000 0.792 130 V HN 0.475 nan 8.190 nan 0.000 0.459 131 R N 3.291 123.736 120.500 -0.090 0.000 2.127 131 R HA -0.103 4.241 4.340 0.007 0.000 0.238 131 R C 1.349 177.636 176.300 -0.022 0.000 1.134 131 R CA 2.071 58.086 56.100 -0.143 0.000 0.975 131 R CB -0.887 28.984 30.300 -0.714 0.000 0.865 131 R HN 0.709 nan 8.270 nan 0.000 0.447 132 N N 0.571 119.235 118.700 -0.061 0.000 2.275 132 N HA 0.113 4.857 4.740 0.007 0.000 0.236 132 N C -0.799 174.663 175.510 -0.080 0.000 1.154 132 N CA -0.311 52.703 53.050 -0.060 0.000 0.866 132 N CB 0.530 38.972 38.487 -0.075 0.000 1.093 132 N HN 0.152 nan 8.380 nan 0.000 0.515 133 K N 0.171 120.524 120.400 -0.078 0.000 2.123 133 K HA 0.510 4.834 4.320 0.007 0.000 0.259 133 K C -0.836 175.614 176.600 -0.250 0.000 0.960 133 K CA -0.805 55.337 56.287 -0.243 0.000 0.872 133 K CB 2.560 34.798 32.500 -0.438 0.000 1.079 133 K HN -0.173 nan 8.250 nan 0.000 0.440 134 V N 4.001 123.713 119.914 -0.336 0.000 2.409 134 V HA 0.378 4.503 4.120 0.007 0.000 0.291 134 V C -0.901 175.019 176.094 -0.290 0.000 1.020 134 V CA -0.742 61.445 62.300 -0.189 0.000 0.848 134 V CB 0.497 32.237 31.823 -0.140 0.000 0.990 134 V HN 0.534 nan 8.190 nan 0.000 0.430 135 F N 2.291 122.290 119.950 0.081 0.000 2.458 135 F HA 0.592 5.123 4.527 0.007 0.000 0.330 135 F C 0.968 176.759 175.800 -0.016 0.000 1.082 135 F CA -0.471 57.548 58.000 0.031 0.000 0.995 135 F CB 1.931 40.950 39.000 0.031 0.000 1.170 135 F HN 0.546 nan 8.300 nan 0.000 0.478 136 S N 1.331 117.127 115.700 0.160 0.000 2.624 136 S HA 0.200 4.674 4.470 0.007 0.000 0.263 136 S C 0.775 175.396 174.600 0.035 0.000 1.287 136 S CA -0.461 57.762 58.200 0.038 0.000 0.990 136 S CB 0.372 63.605 63.200 0.055 0.000 0.950 136 S HN 0.620 nan 8.310 nan 0.000 0.561 137 Y N 0.241 120.574 120.300 0.056 0.000 2.145 137 Y HA -0.171 4.383 4.550 0.007 0.000 0.286 137 Y C 3.065 178.955 175.900 -0.015 0.000 1.145 137 Y CA 1.612 59.716 58.100 0.008 0.000 1.148 137 Y CB -0.505 37.955 38.460 0.000 0.000 0.981 137 Y HN 0.702 nan 8.280 nan 0.000 0.507 138 Q N 0.935 120.837 119.800 0.170 0.000 2.135 138 Q HA -0.207 4.137 4.340 0.007 0.000 0.204 138 Q C 1.414 177.443 176.000 0.047 0.000 0.981 138 Q CA 2.116 57.972 55.803 0.088 0.000 0.856 138 Q CB -0.372 28.412 28.738 0.076 0.000 0.902 138 Q HN 0.371 nan 8.270 nan 0.000 0.425 139 D N -0.304 120.133 120.400 0.061 0.000 2.104 139 D HA -0.170 4.475 4.640 0.007 0.000 0.194 139 D C 1.857 178.109 176.300 -0.080 0.000 0.994 139 D CA 1.388 55.422 54.000 0.056 0.000 0.830 139 D CB -0.181 40.737 40.800 0.197 0.000 0.959 139 D HN 0.345 nan 8.370 nan 0.000 0.452 140 L N 0.428 121.531 121.223 -0.199 0.000 2.056 140 L HA -0.121 4.224 4.340 0.007 0.000 0.207 140 L C 2.424 179.077 176.870 -0.362 0.000 1.078 140 L CA 0.398 54.905 54.840 -0.556 0.000 0.749 140 L CB -0.257 41.410 42.059 -0.653 0.000 0.901 140 L HN 0.029 nan 8.230 nan 0.000 0.433 141 I N 0.009 120.507 120.570 -0.120 0.000 2.208 141 I HA -0.257 3.917 4.170 0.007 0.000 0.245 141 I C 2.555 178.675 176.117 0.005 0.000 1.097 141 I CA 1.728 63.017 61.300 -0.018 0.000 1.363 141 I CB -1.498 36.511 38.000 0.016 0.000 1.051 141 I HN 0.261 nan 8.210 nan 0.000 0.413 142 T N 1.708 116.258 114.554 -0.006 0.000 2.788 142 T HA -0.115 4.240 4.350 0.007 0.000 0.268 142 T C 2.148 176.867 174.700 0.032 0.000 1.044 142 T CA 1.056 63.166 62.100 0.017 0.000 1.139 142 T CB -0.309 68.570 68.868 0.017 0.000 0.867 142 T HN 0.238 nan 8.240 nan 0.000 0.454 143 L N 0.779 122.001 121.223 -0.002 0.000 2.046 143 L HA -0.119 4.225 4.340 0.007 0.000 0.208 143 L C 2.862 179.860 176.870 0.214 0.000 1.077 143 L CA 1.208 56.088 54.840 0.066 0.000 0.747 143 L CB -0.645 41.398 42.059 -0.028 0.000 0.896 143 L HN 0.285 nan 8.230 nan 0.000 0.432 144 S N 0.193 116.031 115.700 0.229 0.000 2.368 144 S HA -0.124 4.350 4.470 0.007 0.000 0.225 144 S C 1.874 176.639 174.600 0.276 0.000 1.030 144 S CA 1.110 59.528 58.200 0.363 0.000 0.999 144 S CB -0.178 63.213 63.200 0.318 0.000 0.844 144 S HN 0.355 nan 8.310 nan 0.000 0.459 145 L N 0.743 122.061 121.223 0.158 0.000 2.552 145 L HA 0.110 4.454 4.340 0.007 0.000 0.227 145 L C 2.246 179.151 176.870 0.058 0.000 1.146 145 L CA 0.502 55.402 54.840 0.100 0.000 0.858 145 L CB -0.306 41.791 42.059 0.064 0.000 0.969 145 L HN 0.285 nan 8.230 nan 0.000 0.451 146 K N -0.615 119.820 120.400 0.058 0.000 2.360 146 K HA -0.128 4.196 4.320 0.007 0.000 0.201 146 K C 1.326 177.805 176.600 -0.201 0.000 1.046 146 K CA 0.837 57.085 56.287 -0.065 0.000 0.945 146 K CB -0.036 32.414 32.500 -0.083 0.000 0.750 146 K HN 0.501 nan 8.250 nan 0.000 0.464 147 H N -0.501 118.469 119.070 -0.166 0.000 2.586 147 H HA 0.107 4.667 4.556 0.007 0.000 0.273 147 H C 1.154 176.391 175.328 -0.152 0.000 0.997 147 H CA 0.358 56.229 56.048 -0.294 0.000 1.177 147 H CB 0.649 29.937 29.762 -0.790 0.000 1.471 147 H HN 0.308 nan 8.280 nan 0.000 0.538 148 G N 1.324 110.140 108.800 0.027 0.000 2.598 148 G HA2 -0.314 3.650 3.960 0.007 0.000 0.269 148 G HA3 -0.314 3.650 3.960 0.007 0.000 0.269 148 G C 0.222 175.176 174.900 0.089 0.000 1.289 148 G CA 0.340 45.466 45.100 0.044 0.000 0.926 148 G HN 0.400 nan 8.290 nan 0.000 0.567 149 V N -3.225 116.736 119.914 0.077 0.000 2.966 149 V HA 0.858 4.983 4.120 0.007 0.000 0.317 149 V C 1.424 177.575 176.094 0.095 0.000 1.070 149 V CA 0.868 63.224 62.300 0.093 0.000 1.008 149 V CB 1.452 33.314 31.823 0.065 0.000 1.070 149 V HN 1.903 nan 8.190 nan 0.000 0.457 150 T N -1.492 113.121 114.554 0.099 0.000 3.022 150 T HA 0.273 4.627 4.350 0.007 0.000 0.250 150 T C 0.474 175.211 174.700 0.062 0.000 1.060 150 T CA 0.443 62.597 62.100 0.090 0.000 1.013 150 T CB -0.750 68.175 68.868 0.095 0.000 0.982 150 T HN 1.082 nan 8.240 nan 0.000 0.508 151 N N -0.019 118.713 118.700 0.054 0.000 3.185 151 N HA 0.436 5.180 4.740 0.007 0.000 0.238 151 N C -1.254 174.281 175.510 0.042 0.000 1.451 151 N CA -0.825 52.253 53.050 0.046 0.000 0.888 151 N CB 1.291 39.806 38.487 0.047 0.000 1.413 151 N HN 0.161 nan 8.380 nan 0.000 0.511 152 A N 0.226 123.070 122.820 0.039 0.000 2.425 152 A HA 0.442 4.766 4.320 0.007 0.000 0.242 152 A C -2.271 175.334 177.584 0.036 0.000 1.077 152 A CA -0.781 51.277 52.037 0.034 0.000 0.781 152 A CB -0.787 18.232 19.000 0.032 0.000 1.020 152 A HN 0.513 nan 8.150 nan 0.000 0.494 153 P HA 0.244 nan 4.420 nan 0.000 0.263 153 P C 1.002 178.324 177.300 0.036 0.000 1.195 153 P CA 1.867 64.984 63.100 0.029 0.000 0.762 153 P CB 0.581 32.294 31.700 0.021 0.000 0.799 154 G N 3.223 112.049 108.800 0.044 0.000 2.234 154 G HA2 -0.357 3.608 3.960 0.007 0.000 0.260 154 G HA3 -0.357 3.608 3.960 0.007 0.000 0.260 154 G C 1.111 176.054 174.900 0.071 0.000 0.987 154 G CA 0.387 45.522 45.100 0.058 0.000 0.625 154 G HN 0.659 nan 8.290 nan 0.000 0.532 155 A N -0.442 122.416 122.820 0.064 0.000 2.021 155 A HA 0.749 5.073 4.320 0.007 0.000 0.216 155 A C 1.369 179.004 177.584 0.085 0.000 1.163 155 A CA 1.971 54.048 52.037 0.067 0.000 0.676 155 A CB -0.045 18.988 19.000 0.054 0.000 0.818 155 A HN 2.214 nan 8.150 nan 0.000 0.453 156 A N -1.683 121.196 122.820 0.097 0.000 2.486 156 A HA 0.536 4.860 4.320 0.007 0.000 0.300 156 A C -1.113 176.566 177.584 0.158 0.000 1.048 156 A CA -0.532 51.576 52.037 0.119 0.000 0.696 156 A CB 0.445 19.495 19.000 0.084 0.000 1.278 156 A HN 0.476 nan 8.150 nan 0.000 0.405 157 Y N 1.956 122.308 120.300 0.087 0.000 2.402 157 Y HA 0.487 5.042 4.550 0.007 0.000 0.333 157 Y C 0.467 176.416 175.900 0.082 0.000 1.076 157 Y CA 0.804 58.966 58.100 0.103 0.000 1.299 157 Y CB 0.828 39.357 38.460 0.116 0.000 1.197 157 Y HN 0.682 nan 8.280 nan 0.000 0.517 158 S N 7.063 122.421 115.700 -0.571 0.000 2.673 158 S HA 0.181 4.655 4.470 0.007 0.000 0.256 158 S C -1.481 172.785 174.600 -0.556 0.000 1.141 158 S CA -0.619 57.314 58.200 -0.446 0.000 1.109 158 S CB -0.206 62.895 63.200 -0.164 0.000 1.101 158 S HN 0.669 nan 8.310 nan 0.000 0.471 159 Y N 4.076 123.858 120.300 -0.862 0.000 2.717 159 Y HA 0.394 4.948 4.550 0.007 0.000 0.330 159 Y C 0.281 175.912 175.900 -0.447 0.000 1.217 159 Y CA 1.260 58.849 58.100 -0.850 0.000 1.506 159 Y CB 0.512 38.609 38.460 -0.605 0.000 1.268 159 Y HN 0.592 nan 8.280 nan 0.000 0.561 160 S N 5.626 120.889 115.700 -0.729 0.000 2.649 160 S HA 0.247 4.722 4.470 0.007 0.000 0.274 160 S C 0.098 174.539 174.600 -0.264 0.000 1.176 160 S CA -0.969 57.012 58.200 -0.366 0.000 0.988 160 S CB 0.588 63.693 63.200 -0.158 0.000 1.071 160 S HN 0.902 nan 8.310 nan 0.000 0.478 161 N N 2.629 121.177 118.700 -0.253 0.000 2.205 161 N HA -0.108 4.637 4.740 0.007 0.000 0.186 161 N C 1.409 177.017 175.510 0.164 0.000 1.015 161 N CA 1.825 54.864 53.050 -0.017 0.000 0.862 161 N CB -0.331 38.150 38.487 -0.011 0.000 0.986 161 N HN 0.708 nan 8.380 nan 0.000 0.429 162 T N 1.791 116.430 114.554 0.141 0.000 2.737 162 T HA -0.112 4.242 4.350 0.007 0.000 0.269 162 T C 1.574 176.356 174.700 0.135 0.000 1.040 162 T CA 0.955 63.221 62.100 0.276 0.000 1.142 162 T CB -0.194 68.808 68.868 0.224 0.000 0.861 162 T HN 0.297 nan 8.240 nan 0.000 0.456 163 N N 0.717 119.463 118.700 0.077 0.000 2.149 163 N HA -0.048 4.696 4.740 0.007 0.000 0.188 163 N C 1.302 176.668 175.510 -0.239 0.000 1.019 163 N CA 1.147 54.149 53.050 -0.079 0.000 0.857 163 N CB -0.410 38.002 38.487 -0.126 0.000 0.997 163 N HN 0.411 nan 8.380 nan 0.000 0.426 164 F N 0.122 120.086 119.950 0.024 0.000 2.776 164 F HA 0.124 4.655 4.527 0.007 0.000 0.300 164 F C 2.053 177.884 175.800 0.051 0.000 1.116 164 F CA -0.121 57.904 58.000 0.043 0.000 1.375 164 F CB 0.003 39.058 39.000 0.092 0.000 1.109 164 F HN -0.212 nan 8.300 nan 0.000 0.585 165 V N -0.805 119.211 119.914 0.169 0.000 2.307 165 V HA -0.249 3.876 4.120 0.007 0.000 0.245 165 V C 2.290 178.323 176.094 -0.102 0.000 1.045 165 V CA 1.591 63.960 62.300 0.115 0.000 1.024 165 V CB -0.679 31.259 31.823 0.192 0.000 0.651 165 V HN 0.129 nan 8.190 nan 0.000 0.449 166 V N 0.543 120.393 119.914 -0.107 0.000 2.324 166 V HA -0.319 3.805 4.120 0.007 0.000 0.250 166 V C 2.744 178.678 176.094 -0.266 0.000 1.060 166 V CA 2.148 64.341 62.300 -0.177 0.000 1.042 166 V CB -1.304 30.431 31.823 -0.147 0.000 0.650 166 V HN 0.569 nan 8.190 nan 0.000 0.450 167 A N 0.572 123.202 122.820 -0.317 0.000 1.883 167 A HA -0.155 4.170 4.320 0.007 0.000 0.217 167 A C 2.449 179.870 177.584 -0.273 0.000 1.186 167 A CA 2.179 54.024 52.037 -0.319 0.000 0.624 167 A CB -1.324 17.441 19.000 -0.392 0.000 0.822 167 A HN 0.547 nan 8.150 nan 0.000 0.444 168 G N -1.063 107.553 108.800 -0.306 0.000 2.418 168 G HA2 -0.244 3.721 3.960 0.007 0.000 0.217 168 G HA3 -0.244 3.721 3.960 0.007 0.000 0.217 168 G C 1.660 176.111 174.900 -0.749 0.000 1.158 168 G CA 1.201 46.015 45.100 -0.476 0.000 0.771 168 G HN 0.476 nan 8.290 nan 0.000 0.545 169 M N -0.217 118.872 119.600 -0.851 0.000 2.175 169 M HA 0.111 4.595 4.480 0.007 0.000 0.264 169 M C 2.419 178.529 176.300 -0.316 0.000 1.063 169 M CA 1.032 55.972 55.300 -0.601 0.000 1.119 169 M CB -0.110 32.252 32.600 -0.397 0.000 1.377 169 M HN 0.208 nan 8.290 nan 0.000 0.415 170 L N -0.259 120.796 121.223 -0.281 0.000 2.027 170 L HA -0.222 4.122 4.340 0.007 0.000 0.206 170 L C 2.267 178.995 176.870 -0.237 0.000 1.074 170 L CA 1.237 55.938 54.840 -0.231 0.000 0.745 170 L CB -0.577 41.337 42.059 -0.242 0.000 0.898 170 L HN 0.321 nan 8.230 nan 0.000 0.433 171 I N -0.270 120.152 120.570 -0.247 0.000 2.163 171 I HA -0.313 3.862 4.170 0.007 0.000 0.243 171 I C 2.507 178.504 176.117 -0.200 0.000 1.085 171 I CA 1.532 62.699 61.300 -0.222 0.000 1.347 171 I CB -0.328 37.532 38.000 -0.235 0.000 1.044 171 I HN 0.303 nan 8.210 nan 0.000 0.408 172 E N 0.470 120.558 120.200 -0.187 0.000 2.072 172 E HA -0.258 4.096 4.350 0.007 0.000 0.191 172 E C 2.064 178.598 176.600 -0.110 0.000 0.985 172 E CA 0.973 57.307 56.400 -0.111 0.000 0.801 172 E CB -0.055 29.635 29.700 -0.017 0.000 0.750 172 E HN 0.212 nan 8.360 nan 0.000 0.452 173 K N 1.512 121.842 120.400 -0.116 0.000 2.025 173 K HA -0.079 4.245 4.320 0.007 0.000 0.207 173 K C 1.887 178.419 176.600 -0.112 0.000 1.049 173 K CA 1.112 57.347 56.287 -0.087 0.000 0.933 173 K CB -0.279 32.182 32.500 -0.065 0.000 0.714 173 K HN 0.068 nan 8.250 nan 0.000 0.438 174 L N 0.370 121.502 121.223 -0.152 0.000 2.313 174 L HA -0.019 4.326 4.340 0.007 0.000 0.214 174 L C 2.039 178.796 176.870 -0.187 0.000 1.119 174 L CA 1.446 56.189 54.840 -0.161 0.000 0.809 174 L CB -0.482 41.446 42.059 -0.218 0.000 0.933 174 L HN 0.415 nan 8.230 nan 0.000 0.449 175 T N -4.750 109.662 114.554 -0.236 0.000 3.037 175 T HA 0.180 4.534 4.350 0.007 0.000 0.252 175 T C 1.545 175.899 174.700 -0.578 0.000 1.073 175 T CA 0.574 62.451 62.100 -0.371 0.000 1.091 175 T CB 0.581 69.249 68.868 -0.333 0.000 0.935 175 T HN 0.355 nan 8.240 nan 0.000 0.488 176 G N 1.158 109.751 108.800 -0.344 0.000 2.155 176 G HA2 -0.217 3.747 3.960 0.007 0.000 0.257 176 G HA3 -0.217 3.747 3.960 0.007 0.000 0.257 176 G C -0.085 174.710 174.900 -0.175 0.000 0.983 176 G CA 0.520 45.466 45.100 -0.256 0.000 0.676 176 G HN 0.854 nan 8.290 nan 0.000 0.528 177 H N -0.454 118.583 119.070 -0.056 0.000 2.834 177 H HA 0.670 5.231 4.556 0.009 0.000 0.369 177 H C 0.579 175.866 175.328 -0.070 0.000 1.174 177 H CA -0.521 55.491 56.048 -0.060 0.000 1.165 177 H CB 1.590 31.304 29.762 -0.081 0.000 1.820 177 H HN 0.366 nan 8.280 nan 0.000 0.558 178 S N 0.116 115.869 115.700 0.088 0.000 2.603 178 S HA 0.029 4.503 4.470 0.007 0.000 0.268 178 S C 1.594 176.121 174.600 -0.122 0.000 1.317 178 S CA -0.215 57.993 58.200 0.013 0.000 1.012 178 S CB 1.036 64.258 63.200 0.037 0.000 0.926 178 S HN 0.603 nan 8.310 nan 0.000 0.539 179 V N -0.449 119.332 119.914 -0.222 0.000 2.407 179 V HA -0.048 4.076 4.120 0.007 0.000 0.248 179 V C 2.633 178.255 176.094 -0.788 0.000 1.055 179 V CA 1.778 63.694 62.300 -0.640 0.000 1.049 179 V CB -2.092 29.258 31.823 -0.789 0.000 0.662 179 V HN 1.034 nan 8.190 nan 0.000 0.455 180 A N 0.838 123.425 122.820 -0.388 0.000 1.892 180 A HA -0.218 4.107 4.320 0.007 0.000 0.218 180 A C 2.383 179.877 177.584 -0.151 0.000 1.188 180 A CA 2.953 54.923 52.037 -0.112 0.000 0.631 180 A CB -1.482 17.646 19.000 0.213 0.000 0.822 180 A HN 0.574 nan 8.150 nan 0.000 0.447 181 T N -0.219 114.254 114.554 -0.135 0.000 2.746 181 T HA -0.104 4.251 4.350 0.007 0.000 0.267 181 T C 1.854 176.444 174.700 -0.184 0.000 1.039 181 T CA 1.469 63.489 62.100 -0.134 0.000 1.142 181 T CB -0.215 68.575 68.868 -0.130 0.000 0.866 181 T HN 0.485 nan 8.240 nan 0.000 0.444 182 E N 0.495 120.553 120.200 -0.237 0.000 2.047 182 E HA -0.077 4.277 4.350 0.007 0.000 0.191 182 E C 2.098 178.543 176.600 -0.259 0.000 0.987 182 E CA 1.091 57.357 56.400 -0.223 0.000 0.799 182 E CB -0.440 29.108 29.700 -0.254 0.000 0.752 182 E HN 0.553 nan 8.360 nan 0.000 0.449 183 Y N 1.372 121.426 120.300 -0.411 0.000 2.128 183 Y HA -0.218 4.336 4.550 0.006 0.000 0.284 183 Y C 2.673 177.987 175.900 -0.976 0.000 1.154 183 Y CA 1.330 58.982 58.100 -0.746 0.000 1.149 183 Y CB -1.012 36.786 38.460 -1.104 0.000 0.976 183 Y HN 0.103 nan 8.280 nan 0.000 0.505 184 Q N 0.606 120.061 119.800 -0.574 0.000 2.020 184 Q HA -0.173 4.172 4.340 0.007 0.000 0.202 184 Q C 1.649 177.570 176.000 -0.132 0.000 0.982 184 Q CA 2.280 57.904 55.803 -0.298 0.000 0.838 184 Q CB -0.484 28.213 28.738 -0.068 0.000 0.899 184 Q HN 0.615 nan 8.270 nan 0.000 0.423 185 N N -1.189 117.440 118.700 -0.119 0.000 2.300 185 N HA -0.026 4.718 4.740 0.007 0.000 0.179 185 N C 1.579 177.067 175.510 -0.037 0.000 1.016 185 N CA 0.715 53.728 53.050 -0.062 0.000 0.876 185 N CB 0.056 38.502 38.487 -0.069 0.000 0.979 185 N HN 0.121 nan 8.380 nan 0.000 0.432 186 R N -0.233 120.237 120.500 -0.051 0.000 2.223 186 R HA 0.241 4.585 4.340 0.007 0.000 0.198 186 R C 1.191 177.511 176.300 0.033 0.000 0.984 186 R CA 0.630 56.725 56.100 -0.008 0.000 1.018 186 R CB 0.429 30.726 30.300 -0.005 0.000 0.945 186 R HN 0.258 nan 8.270 nan 0.000 0.479 187 I N -2.174 118.419 120.570 0.039 0.000 3.685 187 I HA 0.038 4.212 4.170 0.007 0.000 0.258 187 I C 0.972 177.253 176.117 0.274 0.000 1.135 187 I CA -0.015 61.384 61.300 0.166 0.000 1.436 187 I CB -0.092 38.062 38.000 0.257 0.000 1.670 187 I HN -0.141 nan 8.210 nan 0.000 0.424 188 F N 1.911 121.904 119.950 0.072 0.000 2.102 188 F HA -0.121 4.410 4.527 0.006 0.000 0.298 188 F C 2.728 178.520 175.800 -0.012 0.000 1.105 188 F CA 1.470 59.471 58.000 0.001 0.000 1.239 188 F CB -1.842 37.116 39.000 -0.070 0.000 0.991 188 F HN 0.005 nan 8.300 nan 0.000 0.474 189 T N 1.254 115.917 114.554 0.181 0.000 2.701 189 T HA -0.071 4.283 4.350 0.007 0.000 0.263 189 T C -0.348 174.396 174.700 0.073 0.000 1.040 189 T CA 1.539 63.694 62.100 0.092 0.000 1.147 189 T CB -1.284 67.617 68.868 0.055 0.000 0.865 189 T HN 0.079 nan 8.240 nan 0.000 0.426 190 P HA 0.053 nan 4.420 nan 0.000 0.218 190 P C 1.096 178.431 177.300 0.059 0.000 1.148 190 P CA 0.923 64.054 63.100 0.052 0.000 0.822 190 P CB -0.154 31.573 31.700 0.044 0.000 0.784 191 L N -1.816 119.459 121.223 0.087 0.000 2.607 191 L HA 0.180 4.524 4.340 0.007 0.000 0.228 191 L C 0.586 177.493 176.870 0.062 0.000 1.123 191 L CA 0.042 54.930 54.840 0.080 0.000 0.890 191 L CB -0.852 41.279 42.059 0.120 0.000 1.103 191 L HN 0.105 nan 8.230 nan 0.000 0.468 192 N N 1.462 120.194 118.700 0.054 0.000 2.738 192 N HA -0.190 4.554 4.740 0.007 0.000 0.249 192 N C -0.227 175.281 175.510 -0.004 0.000 1.047 192 N CA -0.135 52.930 53.050 0.024 0.000 0.707 192 N CB -0.614 37.885 38.487 0.020 0.000 0.937 192 N HN 0.326 nan 8.380 nan 0.000 0.545 193 L N 2.148 123.358 121.223 -0.021 0.000 2.399 193 L HA 0.098 4.443 4.340 0.007 0.000 0.257 193 L C 2.023 178.741 176.870 -0.253 0.000 1.236 193 L CA 0.043 54.812 54.840 -0.118 0.000 1.144 193 L CB 0.039 42.009 42.059 -0.148 0.000 1.379 193 L HN 0.293 nan 8.230 nan 0.000 0.414 194 T N -3.988 110.463 114.554 -0.172 0.000 3.072 194 T HA -0.087 4.267 4.350 0.007 0.000 0.266 194 T C 0.893 175.445 174.700 -0.247 0.000 1.127 194 T CA 0.618 62.611 62.100 -0.179 0.000 1.107 194 T CB -0.020 68.814 68.868 -0.056 0.000 0.910 194 T HN 0.360 nan 8.240 nan 0.000 0.513 195 D N 1.091 121.334 120.400 -0.261 0.000 2.402 195 D HA 0.167 4.811 4.640 0.007 0.000 0.216 195 D C -0.184 175.873 176.300 -0.404 0.000 1.128 195 D CA 0.147 54.052 54.000 -0.157 0.000 0.833 195 D CB 0.670 41.436 40.800 -0.057 0.000 0.971 195 D HN 0.368 nan 8.370 nan 0.000 0.503 196 T N 0.621 114.613 114.554 -0.936 0.000 2.797 196 T HA 0.545 4.899 4.350 0.007 0.000 0.279 196 T C -0.451 173.322 174.700 -1.545 0.000 0.991 196 T CA -0.369 61.074 62.100 -1.095 0.000 0.979 196 T CB 1.031 69.206 68.868 -1.155 0.000 0.943 196 T HN -0.199 nan 8.240 nan 0.000 0.444 197 F N 1.313 120.886 119.950 -0.629 0.000 2.613 197 F HA 0.536 5.066 4.527 0.004 0.000 0.310 197 F C -0.940 174.846 175.800 -0.024 0.000 1.085 197 F CA -1.294 56.561 58.000 -0.241 0.000 0.945 197 F CB 1.787 40.692 39.000 -0.158 0.000 1.298 197 F HN 0.514 nan 8.300 nan 0.000 0.455 198 Y N 1.906 122.387 120.300 0.301 0.000 2.373 198 Y HA 0.485 5.039 4.550 0.006 0.000 0.327 198 Y C -0.135 175.888 175.900 0.204 0.000 1.036 198 Y CA -0.846 57.394 58.100 0.233 0.000 1.265 198 Y CB 1.484 40.162 38.460 0.364 0.000 1.108 198 Y HN 0.434 nan 8.280 nan 0.000 0.471 199 V N 1.981 121.845 119.914 -0.083 0.000 3.528 199 V HA 0.184 4.309 4.120 0.007 0.000 0.294 199 V C 0.822 176.840 176.094 -0.128 0.000 1.404 199 V CA 0.076 62.348 62.300 -0.047 0.000 1.065 199 V CB -0.686 31.088 31.823 -0.082 0.000 0.904 199 V HN 0.837 nan 8.190 nan 0.000 0.435 200 H N 4.369 123.199 119.070 -0.400 0.000 3.173 200 H HA 0.062 4.622 4.556 0.007 0.000 0.311 200 H C -1.689 173.571 175.328 -0.115 0.000 0.972 200 H CA 0.290 56.156 56.048 -0.302 0.000 1.384 200 H CB 1.640 31.135 29.762 -0.444 0.000 1.349 200 H HN 0.346 nan 8.280 nan 0.000 0.582 201 P HA 0.076 nan 4.420 nan 0.000 0.263 201 P C -0.161 176.949 177.300 -0.317 0.000 1.448 201 P CA -0.319 62.314 63.100 -0.779 0.000 0.983 201 P CB 0.218 31.469 31.700 -0.749 0.000 1.481 202 D N 1.298 121.565 120.400 -0.221 0.000 2.443 202 D HA -0.010 4.634 4.640 0.007 0.000 0.239 202 D C 1.339 177.559 176.300 -0.132 0.000 1.136 202 D CA 0.655 54.564 54.000 -0.150 0.000 0.879 202 D CB 1.169 41.892 40.800 -0.127 0.000 1.195 202 D HN 0.044 nan 8.370 nan 0.000 0.443 203 T N -0.547 113.947 114.554 -0.101 0.000 3.044 203 T HA 0.130 4.484 4.350 0.007 0.000 0.250 203 T C 0.938 175.582 174.700 -0.094 0.000 1.081 203 T CA -0.321 61.736 62.100 -0.072 0.000 1.040 203 T CB 0.008 68.853 68.868 -0.039 0.000 0.962 203 T HN 0.099 nan 8.240 nan 0.000 0.506 204 V N 2.461 122.303 119.914 -0.120 0.000 2.649 204 V HA 0.348 4.473 4.120 0.007 0.000 0.292 204 V C 0.315 176.260 176.094 -0.248 0.000 1.055 204 V CA -0.828 61.379 62.300 -0.154 0.000 1.023 204 V CB 1.046 32.795 31.823 -0.123 0.000 0.992 204 V HN 0.444 nan 8.190 nan 0.000 0.480 205 I N 6.817 127.159 120.570 -0.379 0.000 2.304 205 I HA 0.298 4.472 4.170 0.007 0.000 0.291 205 I C -2.168 173.710 176.117 -0.397 0.000 1.018 205 I CA -1.855 59.155 61.300 -0.484 0.000 1.260 205 I CB 1.433 38.984 38.000 -0.748 0.000 1.390 205 I HN 0.439 nan 8.210 nan 0.000 0.475 206 P HA 0.174 nan 4.420 nan 0.000 0.268 206 P C 0.445 177.610 177.300 -0.225 0.000 1.204 206 P CA 0.550 63.391 63.100 -0.432 0.000 0.768 206 P CB 0.633 31.779 31.700 -0.923 0.000 0.842 207 G N 2.599 111.358 108.800 -0.068 0.000 2.698 207 G HA2 -0.178 3.786 3.960 0.007 0.000 0.233 207 G HA3 -0.178 3.786 3.960 0.007 0.000 0.233 207 G C -0.566 174.418 174.900 0.141 0.000 1.352 207 G CA -0.579 44.538 45.100 0.028 0.000 0.879 207 G HN 0.582 nan 8.290 nan 0.000 0.567 208 T N 2.565 117.172 114.554 0.088 0.000 2.834 208 T HA 0.541 4.895 4.350 0.007 0.000 0.298 208 T C 0.354 175.124 174.700 0.116 0.000 0.966 208 T CA 0.967 63.092 62.100 0.041 0.000 1.141 208 T CB 0.206 69.089 68.868 0.024 0.000 0.905 208 T HN 0.965 nan 8.240 nan 0.000 0.535 209 H N -0.187 118.920 119.070 0.062 0.000 2.980 209 H HA 0.700 5.260 4.556 0.006 0.000 0.367 209 H C -0.824 174.589 175.328 0.141 0.000 1.206 209 H CA -1.345 54.763 56.048 0.101 0.000 1.126 209 H CB 1.156 30.959 29.762 0.069 0.000 1.838 209 H HN 0.628 nan 8.280 nan 0.000 0.552 210 A N 2.291 125.316 122.820 0.340 0.000 2.401 210 A HA 0.188 4.512 4.320 0.007 0.000 0.259 210 A C -0.040 177.778 177.584 0.390 0.000 1.103 210 A CA -0.592 51.627 52.037 0.302 0.000 0.789 210 A CB -0.291 18.904 19.000 0.325 0.000 1.035 210 A HN 0.685 nan 8.150 nan 0.000 0.491 211 N N 0.717 119.532 118.700 0.192 0.000 2.503 211 N HA 0.466 5.210 4.740 0.007 0.000 0.267 211 N C 0.269 175.543 175.510 -0.393 0.000 1.214 211 N CA 0.428 53.476 53.050 -0.003 0.000 0.959 211 N CB 0.892 39.291 38.487 -0.146 0.000 1.142 211 N HN 0.768 nan 8.380 nan 0.000 0.455 212 G N -0.075 108.273 108.800 -0.754 0.000 2.371 212 G HA2 0.520 4.484 3.960 0.007 0.000 0.326 212 G HA3 0.520 4.484 3.960 0.007 0.000 0.326 212 G C -1.456 172.792 174.900 -1.087 0.000 1.127 212 G CA -0.277 44.123 45.100 -1.166 0.000 0.885 212 G HN 0.411 nan 8.290 nan 0.000 0.477 213 Y N 1.394 121.447 120.300 -0.410 0.000 2.363 213 Y HA 0.312 4.867 4.550 0.007 0.000 0.325 213 Y C -0.052 175.667 175.900 -0.301 0.000 0.984 213 Y CA -0.915 57.019 58.100 -0.277 0.000 1.248 213 Y CB 1.994 40.339 38.460 -0.192 0.000 1.116 213 Y HN 0.469 nan 8.280 nan 0.000 0.470 214 L N 3.818 124.909 121.223 -0.221 0.000 2.360 214 L HA 0.395 4.739 4.340 0.007 0.000 0.276 214 L C 0.174 176.964 176.870 -0.133 0.000 1.121 214 L CA 0.422 55.105 54.840 -0.261 0.000 0.845 214 L CB 0.551 42.370 42.059 -0.400 0.000 1.143 214 L HN 0.565 nan 8.230 nan 0.000 0.452 215 T N 7.901 122.381 114.554 -0.123 0.000 2.832 215 T HA 0.350 4.704 4.350 0.007 0.000 0.296 215 T C -2.372 172.297 174.700 -0.052 0.000 0.968 215 T CA -0.794 61.267 62.100 -0.065 0.000 1.107 215 T CB 0.718 69.557 68.868 -0.048 0.000 0.916 215 T HN 0.530 nan 8.240 nan 0.000 0.517 216 P HA 0.251 nan 4.420 nan 0.000 0.274 216 P C 0.204 177.502 177.300 -0.002 0.000 1.246 216 P CA -0.426 62.668 63.100 -0.009 0.000 0.795 216 P CB 0.928 32.631 31.700 0.004 0.000 1.006 217 D N -0.396 120.009 120.400 0.008 0.000 2.264 217 D HA -0.079 4.565 4.640 0.007 0.000 0.208 217 D C 0.017 176.324 176.300 0.012 0.000 0.966 217 D CA 1.352 55.360 54.000 0.013 0.000 0.864 217 D CB -0.066 40.747 40.800 0.022 0.000 0.933 217 D HN 0.457 nan 8.370 nan 0.000 0.499 218 E N 0.554 120.760 120.200 0.011 0.000 2.257 218 E HA 0.393 4.747 4.350 0.007 0.000 0.278 218 E C -0.186 176.417 176.600 0.005 0.000 1.049 218 E CA -0.235 56.171 56.400 0.009 0.000 0.876 218 E CB 0.955 30.661 29.700 0.010 0.000 1.035 218 E HN 0.057 nan 8.360 nan 0.000 0.419 219 A N 2.951 125.773 122.820 0.004 0.000 2.565 219 A HA 0.392 4.716 4.320 0.007 0.000 0.237 219 A C 1.528 179.111 177.584 -0.002 0.000 1.053 219 A CA 0.579 52.616 52.037 0.001 0.000 0.755 219 A CB -0.414 18.587 19.000 0.001 0.000 0.980 219 A HN 0.964 nan 8.150 nan 0.000 0.506 220 G N 1.470 110.266 108.800 -0.007 0.000 2.189 220 G HA2 -0.034 3.930 3.960 0.007 0.000 0.267 220 G HA3 -0.034 3.930 3.960 0.007 0.000 0.267 220 G C 0.948 175.842 174.900 -0.010 0.000 0.975 220 G CA 0.764 45.858 45.100 -0.010 0.000 0.644 220 G HN 2.013 nan 8.290 nan 0.000 0.537 221 G N 0.088 108.884 108.800 -0.006 0.000 2.569 221 G HA2 0.660 4.624 3.960 0.007 0.000 0.249 221 G HA3 0.660 4.624 3.960 0.007 0.000 0.249 221 G C 0.657 175.552 174.900 -0.008 0.000 1.216 221 G CA 0.563 45.661 45.100 -0.003 0.000 0.845 221 G HN 1.579 nan 8.290 nan 0.000 0.568 222 A N 0.813 123.631 122.820 -0.004 0.000 2.498 222 A HA 0.412 4.736 4.320 0.007 0.000 0.239 222 A C 0.708 178.293 177.584 0.001 0.000 1.068 222 A CA -0.192 51.842 52.037 -0.006 0.000 0.766 222 A CB 0.038 19.040 19.000 0.003 0.000 1.003 222 A HN 0.648 nan 8.150 nan 0.000 0.497 223 L N 2.010 123.230 121.223 -0.005 0.000 2.452 223 L HA 0.290 4.634 4.340 0.007 0.000 0.267 223 L C -0.205 176.706 176.870 0.068 0.000 1.188 223 L CA -0.466 54.386 54.840 0.020 0.000 0.821 223 L CB 0.743 42.807 42.059 0.008 0.000 1.102 223 L HN 0.413 nan 8.230 nan 0.000 0.470 224 V N 1.202 121.153 119.914 0.062 0.000 2.398 224 V HA 0.127 4.252 4.120 0.007 0.000 0.286 224 V C -0.014 176.101 176.094 0.035 0.000 1.026 224 V CA -0.700 61.636 62.300 0.061 0.000 0.868 224 V CB 1.624 33.468 31.823 0.036 0.000 0.982 224 V HN 0.645 nan 8.190 nan 0.000 0.443 225 D N 3.511 123.950 120.400 0.065 0.000 2.363 225 D HA 0.046 4.691 4.640 0.007 0.000 0.263 225 D C 0.915 177.149 176.300 -0.110 0.000 1.258 225 D CA 0.290 54.222 54.000 -0.113 0.000 0.907 225 D CB 1.327 42.121 40.800 -0.009 0.000 1.107 225 D HN 0.681 nan 8.370 nan 0.000 0.495 226 S N 1.219 116.743 115.700 -0.293 0.000 2.602 226 S HA 0.028 4.503 4.470 0.007 0.000 0.240 226 S C 1.489 176.068 174.600 -0.036 0.000 0.992 226 S CA -0.427 57.609 58.200 -0.273 0.000 0.971 226 S CB 0.380 63.036 63.200 -0.908 0.000 0.855 226 S HN 0.366 nan 8.310 nan 0.000 0.481 227 T N 2.802 117.321 114.554 -0.058 0.000 2.635 227 T HA -0.116 4.238 4.350 0.007 0.000 0.267 227 T C 0.471 175.254 174.700 0.139 0.000 1.040 227 T CA 1.444 63.593 62.100 0.082 0.000 1.156 227 T CB -0.304 68.595 68.868 0.052 0.000 0.863 227 T HN 0.591 nan 8.240 nan 0.000 0.430 228 E N 2.212 122.488 120.200 0.127 0.000 2.081 228 E HA 0.387 4.741 4.350 0.007 0.000 0.276 228 E C -0.212 176.477 176.600 0.148 0.000 0.950 228 E CA -0.426 56.029 56.400 0.091 0.000 0.776 228 E CB 0.801 30.529 29.700 0.047 0.000 1.094 228 E HN 0.561 nan 8.360 nan 0.000 0.402 229 Q N 0.101 119.984 119.800 0.140 0.000 2.534 229 Q HA 0.294 4.638 4.340 0.007 0.000 0.290 229 Q C 0.302 176.364 176.000 0.103 0.000 0.991 229 Q CA -0.805 55.100 55.803 0.170 0.000 0.783 229 Q CB 0.906 29.869 28.738 0.375 0.000 1.470 229 Q HN 0.325 nan 8.270 nan 0.000 0.406 230 T N -2.647 111.969 114.554 0.103 0.000 2.985 230 T HA -0.002 4.353 4.350 0.007 0.000 0.266 230 T C 1.112 175.868 174.700 0.093 0.000 1.076 230 T CA 0.898 63.028 62.100 0.050 0.000 1.135 230 T CB -0.475 68.416 68.868 0.038 0.000 0.890 230 T HN 1.034 nan 8.240 nan 0.000 0.480 231 V N 1.042 121.029 119.914 0.122 0.000 4.112 231 V HA -0.266 3.859 4.120 0.007 0.000 0.233 231 V C 1.794 177.780 176.094 -0.180 0.000 0.458 231 V CA 0.798 62.998 62.300 -0.167 0.000 0.909 231 V CB -3.339 28.342 31.823 -0.236 0.000 0.963 231 V HN 0.644 nan 8.190 nan 0.000 1.260 232 S N 0.587 116.401 115.700 0.189 0.000 2.453 232 S HA -0.095 4.379 4.470 0.007 0.000 0.231 232 S C 1.504 176.314 174.600 0.350 0.000 1.005 232 S CA 1.249 59.660 58.200 0.352 0.000 0.949 232 S CB -0.174 63.355 63.200 0.549 0.000 0.774 232 S HN 1.004 nan 8.310 nan 0.000 0.510 233 W N 0.699 122.252 121.300 0.421 0.000 2.611 233 W HA 0.228 4.893 4.660 0.008 0.000 0.251 233 W C 1.313 178.008 176.519 0.293 0.000 1.265 233 W CA 0.727 58.222 57.345 0.250 0.000 1.295 233 W CB -0.787 28.883 29.460 0.350 0.000 1.129 233 W HN 0.395 nan 8.180 nan 0.000 0.630 234 A N -0.033 122.589 122.820 -0.330 0.000 1.988 234 A HA 0.106 4.430 4.320 0.007 0.000 0.198 234 A C 1.378 178.929 177.584 -0.055 0.000 1.507 234 A CA 0.946 52.833 52.037 -0.251 0.000 0.901 234 A CB -0.131 18.407 19.000 -0.770 0.000 1.007 234 A HN 0.194 nan 8.150 nan 0.000 0.502 235 Q N -0.866 118.850 119.800 -0.140 0.000 1.786 235 Q HA -0.304 4.040 4.340 0.007 0.000 0.369 235 Q C 1.383 177.557 176.000 0.290 0.000 0.796 235 Q CA 1.832 57.645 55.803 0.016 0.000 0.877 235 Q CB -1.528 27.169 28.738 -0.069 0.000 3.276 235 Q HN 0.905 nan 8.270 nan 0.000 0.718 236 S N 0.059 115.971 115.700 0.353 0.000 2.595 236 S HA 0.154 4.629 4.470 0.007 0.000 0.235 236 S C 1.399 176.189 174.600 0.317 0.000 0.974 236 S CA 0.902 59.305 58.200 0.339 0.000 0.942 236 S CB 0.104 63.451 63.200 0.246 0.000 0.766 236 S HN 0.634 nan 8.310 nan 0.000 0.536 237 A N 0.622 123.597 122.820 0.258 0.000 2.195 237 A HA 0.651 4.975 4.320 0.007 0.000 0.210 237 A C 1.638 179.271 177.584 0.082 0.000 1.165 237 A CA 0.424 52.592 52.037 0.217 0.000 0.806 237 A CB -0.143 19.013 19.000 0.260 0.000 0.847 237 A HN 0.819 nan 8.150 nan 0.000 0.482 238 G N -2.546 106.269 108.800 0.025 0.000 4.260 238 G HA2 0.351 4.315 3.960 0.007 0.000 0.204 238 G HA3 0.351 4.315 3.960 0.007 0.000 0.204 238 G C 0.593 175.421 174.900 -0.120 0.000 0.952 238 G CA 0.681 45.740 45.100 -0.069 0.000 0.815 238 G HN 0.753 nan 8.290 nan 0.000 0.465 239 A N 0.378 123.167 122.820 -0.052 0.000 2.387 239 A HA 0.667 4.992 4.320 0.007 0.000 0.234 239 A C 0.811 178.300 177.584 -0.158 0.000 1.253 239 A CA -0.017 51.924 52.037 -0.161 0.000 0.894 239 A CB 0.255 19.083 19.000 -0.287 0.000 0.963 239 A HN 0.318 nan 8.150 nan 0.000 0.508 240 V N 1.016 120.872 119.914 -0.098 0.000 2.843 240 V HA 0.107 4.232 4.120 0.007 0.000 0.305 240 V C 0.178 176.094 176.094 -0.296 0.000 1.065 240 V CA 0.529 62.701 62.300 -0.213 0.000 1.116 240 V CB 1.011 32.514 31.823 -0.534 0.000 0.968 240 V HN 0.411 nan 8.190 nan 0.000 0.487 241 I N 3.648 124.041 120.570 -0.295 0.000 2.412 241 I HA 0.562 4.737 4.170 0.007 0.000 0.296 241 I C 0.270 176.139 176.117 -0.414 0.000 0.987 241 I CA 0.522 61.629 61.300 -0.321 0.000 1.180 241 I CB 1.773 39.668 38.000 -0.175 0.000 1.340 241 I HN 0.730 nan 8.210 nan 0.000 0.455 242 S N 3.007 118.359 115.700 -0.579 0.000 2.873 242 S HA 0.726 5.200 4.470 0.007 0.000 0.303 242 S C -1.127 173.085 174.600 -0.646 0.000 1.222 242 S CA -0.336 57.534 58.200 -0.550 0.000 0.923 242 S CB 1.521 64.414 63.200 -0.510 0.000 1.286 242 S HN 0.728 nan 8.310 nan 0.000 0.571 243 S N -0.361 115.117 115.700 -0.370 0.000 2.661 243 S HA 0.495 4.970 4.470 0.007 0.000 0.285 243 S C 1.048 175.737 174.600 0.148 0.000 1.138 243 S CA 0.277 58.429 58.200 -0.080 0.000 0.855 243 S CB 0.642 63.861 63.200 0.032 0.000 1.136 243 S HN 1.075 nan 8.310 nan 0.000 0.484 244 T N -1.504 113.275 114.554 0.375 0.000 2.746 244 T HA -0.202 4.153 4.350 0.007 0.000 0.267 244 T C 1.702 176.534 174.700 0.220 0.000 1.039 244 T CA 1.625 63.929 62.100 0.340 0.000 1.142 244 T CB -0.791 68.248 68.868 0.286 0.000 0.866 244 T HN 0.703 nan 8.240 nan 0.000 0.444 245 Q N 0.892 120.788 119.800 0.160 0.000 2.050 245 Q HA -0.187 4.158 4.340 0.007 0.000 0.202 245 Q C 1.815 177.883 176.000 0.113 0.000 0.980 245 Q CA 2.012 57.888 55.803 0.122 0.000 0.840 245 Q CB -0.241 28.551 28.738 0.089 0.000 0.898 245 Q HN 0.487 nan 8.270 nan 0.000 0.424 246 D N 0.273 120.719 120.400 0.076 0.000 2.144 246 D HA -0.105 4.539 4.640 0.007 0.000 0.200 246 D C 1.898 178.277 176.300 0.132 0.000 0.978 246 D CA 0.852 54.883 54.000 0.053 0.000 0.833 246 D CB -0.065 40.699 40.800 -0.061 0.000 0.961 246 D HN 0.302 nan 8.370 nan 0.000 0.470 247 L N 0.563 121.893 121.223 0.178 0.000 2.156 247 L HA -0.118 4.226 4.340 0.007 0.000 0.208 247 L C 1.773 178.874 176.870 0.384 0.000 1.095 247 L CA 0.803 55.829 54.840 0.309 0.000 0.770 247 L CB -0.230 42.067 42.059 0.396 0.000 0.914 247 L HN -0.081 nan 8.230 nan 0.000 0.439 248 D N -0.278 120.300 120.400 0.297 0.000 2.117 248 D HA -0.151 4.494 4.640 0.007 0.000 0.197 248 D C 2.167 178.591 176.300 0.207 0.000 0.987 248 D CA 1.562 55.721 54.000 0.265 0.000 0.829 248 D CB -0.191 40.727 40.800 0.196 0.000 0.961 248 D HN 0.180 nan 8.370 nan 0.000 0.460 249 T N 0.541 115.192 114.554 0.162 0.000 2.684 249 T HA -0.174 4.180 4.350 0.007 0.000 0.267 249 T C 1.705 176.460 174.700 0.092 0.000 1.036 249 T CA 0.902 63.071 62.100 0.114 0.000 1.148 249 T CB -0.491 68.434 68.868 0.097 0.000 0.863 249 T HN 0.132 nan 8.240 nan 0.000 0.436 250 F N 1.208 121.117 119.950 -0.069 0.000 2.075 250 F HA -0.053 4.478 4.527 0.007 0.000 0.297 250 F C 1.735 177.350 175.800 -0.308 0.000 1.113 250 F CA 1.189 59.026 58.000 -0.273 0.000 1.218 250 F CB -0.574 38.137 39.000 -0.482 0.000 0.984 250 F HN 0.092 nan 8.300 nan 0.000 0.472 251 F N 0.224 120.101 119.950 -0.121 0.000 2.234 251 F HA -0.101 4.431 4.527 0.008 0.000 0.299 251 F C 2.689 178.401 175.800 -0.147 0.000 1.087 251 F CA 1.374 59.240 58.000 -0.224 0.000 1.340 251 F CB -1.187 37.813 39.000 -0.001 0.000 1.031 251 F HN -0.086 nan 8.300 nan 0.000 0.500 252 S N -0.081 115.676 115.700 0.096 0.000 2.368 252 S HA -0.163 4.311 4.470 0.007 0.000 0.225 252 S C 2.402 176.983 174.600 -0.032 0.000 1.030 252 S CA 1.027 59.262 58.200 0.059 0.000 0.999 252 S CB -0.632 62.616 63.200 0.080 0.000 0.844 252 S HN 0.360 nan 8.310 nan 0.000 0.459 253 A N 1.322 124.080 122.820 -0.102 0.000 1.902 253 A HA -0.060 4.264 4.320 0.007 0.000 0.217 253 A C 2.115 179.580 177.584 -0.198 0.000 1.181 253 A CA 1.409 53.366 52.037 -0.133 0.000 0.623 253 A CB -0.731 18.192 19.000 -0.128 0.000 0.818 253 A HN 0.423 nan 8.150 nan 0.000 0.443 254 L N -0.920 120.095 121.223 -0.348 0.000 1.976 254 L HA -0.151 4.193 4.340 0.007 0.000 0.209 254 L C 2.313 179.087 176.870 -0.160 0.000 1.071 254 L CA 2.214 56.853 54.840 -0.335 0.000 0.746 254 L CB -0.461 41.280 42.059 -0.531 0.000 0.890 254 L HN 0.299 nan 8.230 nan 0.000 0.432 255 M N -0.635 118.910 119.600 -0.091 0.000 2.319 255 M HA -0.018 4.466 4.480 0.007 0.000 0.265 255 M C 2.259 178.525 176.300 -0.056 0.000 1.068 255 M CA 1.444 56.711 55.300 -0.056 0.000 1.118 255 M CB -1.597 31.006 32.600 0.005 0.000 1.395 255 M HN 0.615 nan 8.290 nan 0.000 0.435 256 S N -0.702 114.971 115.700 -0.045 0.000 2.603 256 S HA 0.297 4.771 4.470 0.007 0.000 0.220 256 S C 1.392 175.965 174.600 -0.046 0.000 0.967 256 S CA 0.486 58.666 58.200 -0.034 0.000 0.920 256 S CB -0.502 62.689 63.200 -0.015 0.000 0.773 256 S HN 0.660 nan 8.310 nan 0.000 0.529 257 G N 0.965 109.726 108.800 -0.066 0.000 2.130 257 G HA2 -0.235 3.729 3.960 0.007 0.000 0.216 257 G HA3 -0.235 3.729 3.960 0.007 0.000 0.216 257 G C 0.412 175.277 174.900 -0.059 0.000 0.999 257 G CA 0.251 45.314 45.100 -0.063 0.000 0.686 257 G HN 0.569 nan 8.290 nan 0.000 0.515 258 Q N -0.919 118.840 119.800 -0.069 0.000 2.392 258 Q HA 0.410 4.755 4.340 0.007 0.000 0.203 258 Q C 2.183 178.147 176.000 -0.060 0.000 0.917 258 Q CA 0.371 56.141 55.803 -0.056 0.000 0.939 258 Q CB 0.306 29.014 28.738 -0.049 0.000 1.063 258 Q HN 0.627 nan 8.270 nan 0.000 0.516 259 L N 0.123 121.297 121.223 -0.082 0.000 2.766 259 L HA 0.362 4.706 4.340 0.007 0.000 0.242 259 L C 0.302 177.140 176.870 -0.052 0.000 1.136 259 L CA -0.049 54.747 54.840 -0.073 0.000 0.933 259 L CB 0.415 42.397 42.059 -0.129 0.000 1.241 259 L HN 0.229 nan 8.230 nan 0.000 0.522 260 M N -3.134 116.435 119.600 -0.052 0.000 3.069 260 M HA 0.350 4.834 4.480 0.007 0.000 0.274 260 M C -0.632 175.643 176.300 -0.042 0.000 1.146 260 M CA -0.773 54.502 55.300 -0.041 0.000 0.807 260 M CB 1.462 34.036 32.600 -0.043 0.000 1.621 260 M HN -0.120 nan 8.290 nan 0.000 0.521 261 S N 0.882 116.560 115.700 -0.037 0.000 2.584 261 S HA 0.529 5.003 4.470 0.007 0.000 0.270 261 S C 1.108 175.683 174.600 -0.042 0.000 1.346 261 S CA 0.026 58.204 58.200 -0.035 0.000 1.018 261 S CB 1.138 64.319 63.200 -0.031 0.000 0.899 261 S HN 1.106 nan 8.310 nan 0.000 0.542 262 A N 2.278 125.074 122.820 -0.040 0.000 1.940 262 A HA 0.088 4.412 4.320 0.007 0.000 0.219 262 A C 2.434 179.988 177.584 -0.049 0.000 1.176 262 A CA 1.954 53.964 52.037 -0.045 0.000 0.631 262 A CB -1.705 17.272 19.000 -0.038 0.000 0.814 262 A HN 1.402 nan 8.150 nan 0.000 0.446 263 A N -1.465 121.329 122.820 -0.042 0.000 1.902 263 A HA -0.159 4.166 4.320 0.007 0.000 0.217 263 A C 2.111 179.664 177.584 -0.051 0.000 1.181 263 A CA 1.951 53.962 52.037 -0.043 0.000 0.623 263 A CB -0.426 18.554 19.000 -0.034 0.000 0.818 263 A HN 0.458 nan 8.150 nan 0.000 0.443 264 Q N -1.103 118.668 119.800 -0.048 0.000 2.172 264 Q HA 0.012 4.357 4.340 0.007 0.000 0.200 264 Q C 1.927 177.888 176.000 -0.065 0.000 0.964 264 Q CA 0.957 56.730 55.803 -0.050 0.000 0.855 264 Q CB -0.466 28.248 28.738 -0.040 0.000 0.918 264 Q HN 0.579 nan 8.270 nan 0.000 0.444 265 L N -0.026 121.154 121.223 -0.072 0.000 2.083 265 L HA -0.069 4.276 4.340 0.007 0.000 0.209 265 L C 1.839 178.636 176.870 -0.122 0.000 1.083 265 L CA 1.929 56.714 54.840 -0.092 0.000 0.752 265 L CB -0.718 41.288 42.059 -0.088 0.000 0.899 265 L HN 0.166 nan 8.230 nan 0.000 0.433 266 A N -1.371 121.384 122.820 -0.108 0.000 1.930 266 A HA -0.172 4.152 4.320 0.007 0.000 0.217 266 A C 2.123 179.612 177.584 -0.159 0.000 1.175 266 A CA 1.285 53.243 52.037 -0.130 0.000 0.627 266 A CB -0.432 18.512 19.000 -0.092 0.000 0.815 266 A HN 0.553 nan 8.150 nan 0.000 0.443 267 Q N -0.876 118.852 119.800 -0.120 0.000 2.124 267 Q HA -0.162 4.182 4.340 0.007 0.000 0.202 267 Q C 2.058 177.964 176.000 -0.157 0.000 0.977 267 Q CA 1.596 57.330 55.803 -0.115 0.000 0.850 267 Q CB -0.518 28.179 28.738 -0.068 0.000 0.901 267 Q HN 0.797 nan 8.270 nan 0.000 0.429 268 M N 0.263 119.771 119.600 -0.153 0.000 2.279 268 M HA -0.161 4.323 4.480 0.007 0.000 0.264 268 M C 0.853 176.928 176.300 -0.376 0.000 1.062 268 M CA 1.365 56.568 55.300 -0.162 0.000 1.099 268 M CB 0.226 32.769 32.600 -0.094 0.000 1.394 268 M HN 0.118 nan 8.290 nan 0.000 0.426 269 Q N -0.050 119.433 119.800 -0.529 0.000 2.201 269 Q HA 0.132 4.477 4.340 0.007 0.000 0.217 269 Q C -0.543 174.692 176.000 -1.276 0.000 0.860 269 Q CA -0.146 55.009 55.803 -1.080 0.000 0.984 269 Q CB 0.470 28.876 28.738 -0.554 0.000 1.095 269 Q HN 0.531 nan 8.270 nan 0.000 0.477 270 Q N 0.621 119.978 119.800 -0.737 0.000 2.344 270 Q HA 0.067 4.412 4.340 0.007 0.000 0.253 270 Q C -1.142 174.616 176.000 -0.402 0.000 1.050 270 Q CA -0.070 55.451 55.803 -0.471 0.000 0.912 270 Q CB 0.364 28.980 28.738 -0.203 0.000 1.258 270 Q HN 0.226 nan 8.270 nan 0.000 0.443 271 W N 2.113 123.453 121.300 0.066 0.000 2.287 271 W HA 0.190 4.854 4.660 0.007 0.000 0.313 271 W C 0.322 176.883 176.519 0.069 0.000 1.267 271 W CA -0.638 56.749 57.345 0.071 0.000 1.201 271 W CB 0.934 30.423 29.460 0.049 0.000 1.196 271 W HN 0.278 nan 8.180 nan 0.000 0.536 272 T N 2.690 117.446 114.554 0.338 0.000 2.806 272 T HA 0.179 4.533 4.350 0.007 0.000 0.290 272 T C 0.232 174.997 174.700 0.108 0.000 0.966 272 T CA -0.552 61.678 62.100 0.216 0.000 1.060 272 T CB 0.710 69.736 68.868 0.263 0.000 0.927 272 T HN 0.221 nan 8.240 nan 0.000 0.485 273 T N 3.309 117.897 114.554 0.056 0.000 2.867 273 T HA 0.108 4.462 4.350 0.007 0.000 0.297 273 T C 1.426 176.020 174.700 -0.176 0.000 0.989 273 T CA -0.324 61.759 62.100 -0.028 0.000 1.159 273 T CB 0.613 69.488 68.868 0.012 0.000 0.928 273 T HN 0.360 nan 8.240 nan 0.000 0.538 274 V N 3.242 123.005 119.914 -0.250 0.000 2.581 274 V HA 0.146 4.271 4.120 0.007 0.000 0.240 274 V C 0.865 176.899 176.094 -0.100 0.000 1.054 274 V CA 0.872 62.973 62.300 -0.331 0.000 1.076 274 V CB -0.293 31.325 31.823 -0.341 0.000 0.748 274 V HN 1.004 nan 8.190 nan 0.000 0.474 275 N N -1.992 116.653 118.700 -0.092 0.000 3.364 275 N HA 0.061 4.805 4.740 0.007 0.000 0.294 275 N C 0.540 176.007 175.510 -0.071 0.000 1.562 275 N CA 0.142 53.159 53.050 -0.056 0.000 0.862 275 N CB 0.616 39.074 38.487 -0.048 0.000 1.691 275 N HN -0.077 nan 8.380 nan 0.000 0.572 276 S N -2.227 113.437 115.700 -0.061 0.000 2.515 276 S HA -0.043 4.431 4.470 0.007 0.000 0.231 276 S C 0.809 175.352 174.600 -0.095 0.000 0.987 276 S CA 1.286 59.447 58.200 -0.065 0.000 0.936 276 S CB -1.107 62.062 63.200 -0.052 0.000 0.766 276 S HN 0.903 nan 8.310 nan 0.000 0.528 277 T N -2.101 112.381 114.554 -0.119 0.000 3.200 277 T HA 0.423 4.778 4.350 0.007 0.000 0.284 277 T C -0.103 174.470 174.700 -0.211 0.000 1.009 277 T CA -0.597 61.406 62.100 -0.161 0.000 0.907 277 T CB 0.053 68.826 68.868 -0.157 0.000 1.120 277 T HN 0.371 nan 8.240 nan 0.000 0.534 278 Q N -0.225 119.458 119.800 -0.196 0.000 2.377 278 Q HA 0.654 4.999 4.340 0.007 0.000 0.279 278 Q C -0.936 174.933 176.000 -0.218 0.000 1.049 278 Q CA -1.193 54.470 55.803 -0.233 0.000 0.825 278 Q CB 2.535 31.166 28.738 -0.178 0.000 1.401 278 Q HN 0.437 nan 8.270 nan 0.000 0.404 279 G N 0.310 108.948 108.800 -0.269 0.000 2.630 279 G HA2 0.646 4.610 3.960 0.007 0.000 0.296 279 G HA3 0.646 4.610 3.960 0.007 0.000 0.296 279 G C -2.233 172.716 174.900 0.081 0.000 1.285 279 G CA -0.329 44.705 45.100 -0.110 0.000 0.958 279 G HN 0.453 nan 8.290 nan 0.000 0.479 280 Y N -0.304 120.123 120.300 0.212 0.000 2.406 280 Y HA 0.554 5.108 4.550 0.007 0.000 0.340 280 Y C 0.681 176.904 175.900 0.538 0.000 0.975 280 Y CA 0.008 58.339 58.100 0.385 0.000 1.056 280 Y CB 2.123 40.762 38.460 0.299 0.000 1.210 280 Y HN 0.803 nan 8.280 nan 0.000 0.448 281 G N 3.713 112.749 108.800 0.393 0.000 3.380 281 G HA2 0.289 4.253 3.960 0.007 0.000 0.188 281 G HA3 0.289 4.253 3.960 0.007 0.000 0.188 281 G C -0.921 174.113 174.900 0.222 0.000 1.892 281 G CA -0.650 44.490 45.100 0.067 0.000 0.912 281 G HN 0.499 nan 8.290 nan 0.000 0.609 282 L N 1.178 122.472 121.223 0.118 0.000 2.313 282 L HA 0.495 4.839 4.340 0.007 0.000 0.273 282 L C 0.971 178.037 176.870 0.327 0.000 1.028 282 L CA 0.008 54.999 54.840 0.252 0.000 0.871 282 L CB 1.095 43.234 42.059 0.134 0.000 1.242 282 L HN 0.825 nan 8.230 nan 0.000 0.434 283 G N 2.747 111.893 108.800 0.576 0.000 2.273 283 G HA2 -0.272 3.693 3.960 0.007 0.000 0.280 283 G HA3 -0.272 3.693 3.960 0.007 0.000 0.280 283 G C -0.736 174.289 174.900 0.207 0.000 1.047 283 G CA 0.284 45.628 45.100 0.407 0.000 0.869 283 G HN 0.442 nan 8.290 nan 0.000 0.502 284 L N -1.021 120.122 121.223 -0.133 0.000 2.513 284 L HA 0.715 5.059 4.340 0.007 0.000 0.261 284 L C -0.153 176.535 176.870 -0.302 0.000 0.945 284 L CA -1.012 53.818 54.840 -0.016 0.000 0.848 284 L CB 1.540 43.701 42.059 0.170 0.000 1.334 284 L HN 0.229 nan 8.230 nan 0.000 0.407 285 R N 3.132 123.498 120.500 -0.224 0.000 2.540 285 R HA 0.634 4.978 4.340 0.007 0.000 0.287 285 R C -0.763 175.476 176.300 -0.100 0.000 0.980 285 R CA -0.920 55.073 56.100 -0.178 0.000 0.966 285 R CB 1.920 32.127 30.300 -0.155 0.000 1.106 285 R HN 0.524 nan 8.270 nan 0.000 0.480 286 R N 2.088 122.342 120.500 -0.409 0.000 2.494 286 R HA 0.346 4.690 4.340 0.007 0.000 0.305 286 R C -0.823 175.152 176.300 -0.541 0.000 0.959 286 R CA -0.622 55.037 56.100 -0.734 0.000 0.864 286 R CB 1.151 30.571 30.300 -1.467 0.000 1.159 286 R HN 0.558 nan 8.270 nan 0.000 0.446 287 R N 2.598 122.747 120.500 -0.585 0.000 2.494 287 R HA 0.276 4.621 4.340 0.007 0.000 0.305 287 R C -1.236 174.739 176.300 -0.541 0.000 0.959 287 R CA -0.901 54.873 56.100 -0.544 0.000 0.864 287 R CB 1.743 31.636 30.300 -0.679 0.000 1.159 287 R HN 0.521 nan 8.270 nan 0.000 0.446 288 D N 4.032 124.186 120.400 -0.410 0.000 2.317 288 D HA 0.242 4.887 4.640 0.007 0.000 0.234 288 D C 0.154 176.285 176.300 -0.283 0.000 1.112 288 D CA -0.195 53.602 54.000 -0.339 0.000 0.840 288 D CB 1.381 42.023 40.800 -0.264 0.000 1.078 288 D HN 0.197 nan 8.370 nan 0.000 0.486 289 L N 0.897 121.957 121.223 -0.272 0.000 2.416 289 L HA 0.190 4.534 4.340 0.007 0.000 0.262 289 L C 1.953 178.732 176.870 -0.151 0.000 1.093 289 L CA -0.590 54.120 54.840 -0.216 0.000 0.801 289 L CB 1.075 43.008 42.059 -0.211 0.000 1.191 289 L HN 0.369 nan 8.230 nan 0.000 0.459 290 S N -0.835 114.793 115.700 -0.121 0.000 2.423 290 S HA -0.150 4.324 4.470 0.007 0.000 0.231 290 S C 1.436 175.990 174.600 -0.076 0.000 1.014 290 S CA 0.801 58.945 58.200 -0.093 0.000 0.965 290 S CB -0.721 62.430 63.200 -0.081 0.000 0.785 290 S HN 0.844 nan 8.310 nan 0.000 0.495 291 c N 0.296 118.854 118.600 -0.070 0.000 2.625 291 c HA 0.774 5.348 4.570 0.007 0.000 0.285 291 c C 1.828 175.885 174.090 -0.054 0.000 1.279 291 c CA -0.636 55.663 56.329 -0.051 0.000 1.698 291 c CB -1.297 41.193 42.510 -0.034 0.000 1.821 291 c HN 0.963 nan 8.230 nan 0.000 0.600 292 G N 1.003 109.758 108.800 -0.076 0.000 2.141 292 G HA2 -0.207 3.757 3.960 0.007 0.000 0.242 292 G HA3 -0.207 3.757 3.960 0.007 0.000 0.242 292 G C -0.246 174.605 174.900 -0.083 0.000 0.982 292 G CA 0.255 45.311 45.100 -0.074 0.000 0.662 292 G HN 0.683 nan 8.290 nan 0.000 0.527 293 I N 1.508 122.013 120.570 -0.108 0.000 2.359 293 I HA 0.463 4.637 4.170 0.007 0.000 0.294 293 I C 0.408 176.377 176.117 -0.247 0.000 0.987 293 I CA -0.577 60.642 61.300 -0.136 0.000 1.225 293 I CB 1.830 39.764 38.000 -0.109 0.000 1.366 293 I HN 0.066 nan 8.210 nan 0.000 0.466 294 S N 5.072 120.605 115.700 -0.279 0.000 2.565 294 S HA 0.677 5.151 4.470 0.007 0.000 0.290 294 S C -0.332 173.830 174.600 -0.730 0.000 1.150 294 S CA -0.701 57.195 58.200 -0.506 0.000 1.058 294 S CB 1.957 64.860 63.200 -0.495 0.000 1.032 294 S HN 0.468 nan 8.310 nan 0.000 0.510 295 V N 0.471 119.798 119.914 -0.978 0.000 3.074 295 V HA 0.793 4.917 4.120 0.007 0.000 0.314 295 V C -2.002 173.577 176.094 -0.859 0.000 1.117 295 V CA -0.929 60.832 62.300 -0.897 0.000 1.014 295 V CB 1.246 32.516 31.823 -0.922 0.000 1.057 295 V HN 0.820 nan 8.190 nan 0.000 0.438 296 Y N 0.990 121.328 120.300 0.063 0.000 2.421 296 Y HA 0.937 5.491 4.550 0.007 0.000 0.339 296 Y C 0.630 176.409 175.900 -0.201 0.000 0.996 296 Y CA 0.280 58.411 58.100 0.052 0.000 1.046 296 Y CB 2.328 40.830 38.460 0.070 0.000 1.226 296 Y HN 1.311 nan 8.280 nan 0.000 0.445 297 G N 0.886 109.424 108.800 -0.438 0.000 2.564 297 G HA2 0.221 4.185 3.960 0.007 0.000 0.139 297 G HA3 0.221 4.185 3.960 0.007 0.000 0.139 297 G C -2.010 172.251 174.900 -1.066 0.000 1.147 297 G CA -0.585 43.693 45.100 -1.369 0.000 1.031 297 G HN 0.665 nan 8.290 nan 0.000 0.482 298 H N -0.192 118.043 119.070 -1.392 0.000 3.064 298 H HA 0.593 5.153 4.556 0.007 0.000 0.352 298 H C -0.411 174.705 175.328 -0.354 0.000 1.260 298 H CA 0.488 56.229 56.048 -0.511 0.000 1.160 298 H CB 1.830 31.571 29.762 -0.035 0.000 1.879 298 H HN 0.918 nan 8.280 nan 0.000 0.544 299 T N 0.125 114.743 114.554 0.106 0.000 2.902 299 T HA 0.678 5.032 4.350 0.007 0.000 0.280 299 T C 0.490 175.323 174.700 0.222 0.000 0.992 299 T CA -0.538 61.598 62.100 0.060 0.000 1.015 299 T CB 1.811 70.578 68.868 -0.168 0.000 1.044 299 T HN 0.635 nan 8.240 nan 0.000 0.520 300 G N -0.037 108.835 108.800 0.120 0.000 2.638 300 G HA2 0.580 4.545 3.960 0.007 0.000 0.302 300 G HA3 0.580 4.545 3.960 0.007 0.000 0.302 300 G C -1.187 173.846 174.900 0.222 0.000 1.365 300 G CA -0.809 44.408 45.100 0.196 0.000 0.987 300 G HN 0.811 nan 8.290 nan 0.000 0.495 301 T N 0.819 115.525 114.554 0.254 0.000 2.965 301 T HA 0.559 4.913 4.350 0.007 0.000 0.306 301 T C -0.758 174.101 174.700 0.265 0.000 0.991 301 T CA -0.444 61.827 62.100 0.285 0.000 1.001 301 T CB 1.290 70.342 68.868 0.306 0.000 0.984 301 T HN 1.022 nan 8.240 nan 0.000 0.446 302 V N 3.295 123.350 119.914 0.236 0.000 3.040 302 V HA 0.627 4.751 4.120 0.007 0.000 0.312 302 V C -1.114 175.063 176.094 0.137 0.000 1.115 302 V CA -1.127 61.349 62.300 0.295 0.000 0.998 302 V CB 2.227 34.238 31.823 0.313 0.000 1.042 302 V HN 0.764 nan 8.190 nan 0.000 0.433 303 Q N 2.919 122.739 119.800 0.033 0.000 2.264 303 Q HA 0.455 4.799 4.340 0.007 0.000 0.296 303 Q C 1.135 176.952 176.000 -0.305 0.000 1.103 303 Q CA 1.692 57.329 55.803 -0.277 0.000 0.967 303 Q CB 0.325 28.703 28.738 -0.599 0.000 1.090 303 Q HN 1.712 nan 8.270 nan 0.000 0.379 304 G N 1.805 110.350 108.800 -0.425 0.000 2.175 304 G HA2 -0.283 3.681 3.960 0.007 0.000 0.244 304 G HA3 -0.283 3.681 3.960 0.007 0.000 0.244 304 G C -0.607 173.856 174.900 -0.727 0.000 0.982 304 G CA -0.308 44.435 45.100 -0.594 0.000 0.641 304 G HN 0.529 nan 8.290 nan 0.000 0.527 305 Y N -0.766 119.410 120.300 -0.206 0.000 2.361 305 Y HA 0.624 5.178 4.550 0.008 0.000 0.328 305 Y C -0.695 175.171 175.900 -0.058 0.000 1.044 305 Y CA -1.272 56.776 58.100 -0.088 0.000 1.085 305 Y CB 1.452 39.945 38.460 0.055 0.000 1.194 305 Y HN 0.083 nan 8.280 nan 0.000 0.438 306 Y N 1.835 122.228 120.300 0.155 0.000 2.331 306 Y HA 0.540 5.094 4.550 0.007 0.000 0.338 306 Y C 0.148 176.114 175.900 0.111 0.000 0.976 306 Y CA -1.298 56.867 58.100 0.108 0.000 1.137 306 Y CB 1.939 40.458 38.460 0.099 0.000 1.172 306 Y HN 0.453 nan 8.280 nan 0.000 0.478 307 T N 4.193 118.904 114.554 0.261 0.000 2.829 307 T HA 0.510 4.865 4.350 0.007 0.000 0.280 307 T C -1.341 173.419 174.700 0.100 0.000 0.999 307 T CA -0.678 61.561 62.100 0.232 0.000 0.983 307 T CB 0.583 69.655 68.868 0.341 0.000 0.968 307 T HN 0.234 nan 8.240 nan 0.000 0.446 308 Y N 1.057 121.499 120.300 0.237 0.000 2.376 308 Y HA 0.628 5.182 4.550 0.007 0.000 0.340 308 Y C 0.046 176.128 175.900 0.304 0.000 0.965 308 Y CA -1.043 57.248 58.100 0.318 0.000 1.078 308 Y CB 1.854 40.480 38.460 0.276 0.000 1.193 308 Y HN 0.797 nan 8.280 nan 0.000 0.452 309 A N 4.565 127.548 122.820 0.272 0.000 2.499 309 A HA 0.808 5.133 4.320 0.007 0.000 0.280 309 A C -1.764 175.510 177.584 -0.517 0.000 1.135 309 A CA -0.446 51.648 52.037 0.096 0.000 0.744 309 A CB 0.145 19.299 19.000 0.256 0.000 1.213 309 A HN 0.568 nan 8.150 nan 0.000 0.434 310 F N 0.871 120.802 119.950 -0.032 0.000 2.613 310 F HA 0.796 5.327 4.527 0.008 0.000 0.310 310 F C 0.363 176.245 175.800 0.136 0.000 1.085 310 F CA -0.198 57.733 58.000 -0.116 0.000 0.945 310 F CB 2.547 41.492 39.000 -0.093 0.000 1.298 310 F HN 0.777 nan 8.300 nan 0.000 0.455 311 A N 0.687 123.659 122.820 0.254 0.000 2.469 311 A HA 0.777 5.101 4.320 0.007 0.000 0.299 311 A C -0.557 177.185 177.584 0.264 0.000 1.098 311 A CA -0.568 51.685 52.037 0.359 0.000 0.737 311 A CB 1.193 20.368 19.000 0.291 0.000 1.312 311 A HN 0.843 nan 8.150 nan 0.000 0.414 312 S N 0.277 116.170 115.700 0.322 0.000 2.596 312 S HA 0.196 4.670 4.470 0.007 0.000 0.260 312 S C 1.003 175.758 174.600 0.257 0.000 1.336 312 S CA 0.407 58.747 58.200 0.233 0.000 0.993 312 S CB 0.643 64.010 63.200 0.277 0.000 0.923 312 S HN 0.807 nan 8.310 nan 0.000 0.567 313 K N 1.079 121.622 120.400 0.239 0.000 2.103 313 K HA -0.170 4.154 4.320 0.007 0.000 0.207 313 K C 1.154 177.737 176.600 -0.028 0.000 1.048 313 K CA 2.116 58.400 56.287 -0.005 0.000 0.930 313 K CB -0.579 31.933 32.500 0.021 0.000 0.716 313 K HN 0.857 nan 8.250 nan 0.000 0.444 314 D N -2.076 118.349 120.400 0.040 0.000 2.328 314 D HA 0.124 4.768 4.640 0.007 0.000 0.221 314 D C 1.044 177.371 176.300 0.044 0.000 1.072 314 D CA 0.606 54.622 54.000 0.026 0.000 0.850 314 D CB -0.035 40.785 40.800 0.033 0.000 0.922 314 D HN 0.299 nan 8.370 nan 0.000 0.516 315 G N 0.887 109.736 108.800 0.081 0.000 2.184 315 G HA2 -0.412 3.552 3.960 0.007 0.000 0.264 315 G HA3 -0.412 3.552 3.960 0.007 0.000 0.264 315 G C 1.129 176.094 174.900 0.108 0.000 0.975 315 G CA 0.593 45.751 45.100 0.097 0.000 0.642 315 G HN 0.457 nan 8.290 nan 0.000 0.536 316 K N -0.466 119.998 120.400 0.107 0.000 2.296 316 K HA 0.056 4.380 4.320 0.007 0.000 0.200 316 K C 1.400 178.063 176.600 0.105 0.000 1.048 316 K CA 0.573 56.915 56.287 0.091 0.000 0.966 316 K CB 0.242 32.787 32.500 0.074 0.000 0.754 316 K HN 0.401 nan 8.250 nan 0.000 0.466 317 R N 1.210 121.805 120.500 0.158 0.000 2.534 317 R HA 0.162 4.507 4.340 0.007 0.000 0.301 317 R C -1.283 175.153 176.300 0.227 0.000 0.961 317 R CA -0.302 55.876 56.100 0.129 0.000 0.871 317 R CB 1.531 31.872 30.300 0.069 0.000 1.170 317 R HN -0.027 nan 8.270 nan 0.000 0.446 318 S N 1.697 117.483 115.700 0.143 0.000 2.570 318 S HA 0.696 5.170 4.470 0.007 0.000 0.286 318 S C -1.068 173.609 174.600 0.128 0.000 1.099 318 S CA -0.746 57.596 58.200 0.236 0.000 0.913 318 S CB 2.261 65.605 63.200 0.240 0.000 1.085 318 S HN 0.264 nan 8.310 nan 0.000 0.480 319 V N 1.520 121.565 119.914 0.219 0.000 2.686 319 V HA 0.690 4.815 4.120 0.007 0.000 0.306 319 V C -0.654 175.591 176.094 0.253 0.000 1.065 319 V CA -0.437 61.952 62.300 0.149 0.000 0.894 319 V CB 2.107 33.973 31.823 0.071 0.000 1.004 319 V HN 1.075 nan 8.190 nan 0.000 0.424 320 T N 3.581 118.273 114.554 0.229 0.000 2.841 320 T HA 0.807 5.161 4.350 0.007 0.000 0.285 320 T C -0.333 174.497 174.700 0.217 0.000 0.991 320 T CA -0.325 61.946 62.100 0.284 0.000 0.966 320 T CB 1.753 70.826 68.868 0.342 0.000 0.962 320 T HN 1.022 nan 8.240 nan 0.000 0.438 321 A N 3.414 126.370 122.820 0.228 0.000 2.401 321 A HA 0.918 5.242 4.320 0.007 0.000 0.310 321 A C -1.434 176.207 177.584 0.096 0.000 1.075 321 A CA -0.757 51.364 52.037 0.140 0.000 0.746 321 A CB 1.422 20.498 19.000 0.126 0.000 1.277 321 A HN 0.708 nan 8.150 nan 0.000 0.425 322 L N 1.518 122.720 121.223 -0.036 0.000 2.464 322 L HA 0.819 5.164 4.340 0.007 0.000 0.266 322 L C -0.724 176.131 176.870 -0.026 0.000 0.965 322 L CA -0.247 54.493 54.840 -0.167 0.000 0.833 322 L CB 1.506 43.127 42.059 -0.730 0.000 1.296 322 L HN 1.048 nan 8.230 nan 0.000 0.405 323 A N 3.450 126.317 122.820 0.078 0.000 2.342 323 A HA 0.563 4.888 4.320 0.007 0.000 0.323 323 A C -0.113 177.499 177.584 0.048 0.000 1.125 323 A CA -0.687 51.401 52.037 0.085 0.000 0.785 323 A CB 0.815 19.911 19.000 0.161 0.000 1.221 323 A HN 0.741 nan 8.150 nan 0.000 0.463 324 N N 1.751 120.453 118.700 0.004 0.000 2.802 324 N HA 0.143 4.887 4.740 0.007 0.000 0.288 324 N C -0.316 175.111 175.510 -0.138 0.000 1.268 324 N CA 0.143 53.129 53.050 -0.108 0.000 1.035 324 N CB 0.502 38.966 38.487 -0.039 0.000 1.353 324 N HN 0.427 nan 8.380 nan 0.000 0.522 325 T N -1.180 113.277 114.554 -0.161 0.000 2.865 325 T HA 0.709 5.063 4.350 0.007 0.000 0.294 325 T C -1.028 173.349 174.700 -0.538 0.000 1.119 325 T CA -0.389 61.570 62.100 -0.234 0.000 1.007 325 T CB 1.313 70.123 68.868 -0.097 0.000 1.225 325 T HN 0.453 nan 8.240 nan 0.000 0.515 326 S N 1.343 116.699 115.700 -0.574 0.000 2.776 326 S HA 0.541 5.016 4.470 0.007 0.000 0.292 326 S C -0.176 174.208 174.600 -0.360 0.000 1.187 326 S CA -0.333 57.315 58.200 -0.920 0.000 0.834 326 S CB 0.754 63.483 63.200 -0.784 0.000 1.199 326 S HN 1.040 nan 8.310 nan 0.000 0.514 327 N N 0.936 119.536 118.700 -0.167 0.000 2.714 327 N HA -0.204 4.541 4.740 0.007 0.000 0.252 327 N C -0.949 174.597 175.510 0.060 0.000 1.014 327 N CA 1.037 54.085 53.050 -0.004 0.000 0.735 327 N CB -1.551 36.896 38.487 -0.066 0.000 0.924 327 N HN 0.742 nan 8.380 nan 0.000 0.540 328 N N -0.103 118.719 118.700 0.202 0.000 2.653 328 N HA 0.157 4.901 4.740 0.007 0.000 0.261 328 N C 0.638 176.276 175.510 0.214 0.000 1.216 328 N CA 0.010 53.165 53.050 0.176 0.000 0.784 328 N CB 0.706 39.276 38.487 0.138 0.000 1.327 328 N HN 0.096 nan 8.380 nan 0.000 0.539 329 V N 2.158 122.137 119.914 0.109 0.000 2.970 329 V HA 0.005 4.129 4.120 0.007 0.000 0.260 329 V C 1.281 177.378 176.094 0.006 0.000 1.100 329 V CA 1.351 63.673 62.300 0.037 0.000 1.122 329 V CB -0.275 31.559 31.823 0.018 0.000 0.721 329 V HN 0.384 nan 8.190 nan 0.000 0.483 330 N N 0.989 119.703 118.700 0.023 0.000 2.106 330 N HA -0.099 4.645 4.740 0.007 0.000 0.188 330 N C 1.818 177.332 175.510 0.006 0.000 1.029 330 N CA 1.901 54.954 53.050 0.005 0.000 0.848 330 N CB -0.627 37.864 38.487 0.006 0.000 1.007 330 N HN 0.486 nan 8.380 nan 0.000 0.423 331 V N 1.584 121.531 119.914 0.055 0.000 2.343 331 V HA -0.178 3.946 4.120 0.007 0.000 0.247 331 V C 2.402 178.502 176.094 0.009 0.000 1.051 331 V CA 1.051 63.399 62.300 0.080 0.000 1.036 331 V CB -0.567 31.369 31.823 0.188 0.000 0.654 331 V HN 0.188 nan 8.190 nan 0.000 0.451 332 L N 0.958 122.098 121.223 -0.138 0.000 2.012 332 L HA -0.170 4.174 4.340 0.007 0.000 0.210 332 L C 2.194 178.988 176.870 -0.126 0.000 1.073 332 L CA 2.074 56.654 54.840 -0.434 0.000 0.748 332 L CB -0.991 40.647 42.059 -0.701 0.000 0.891 332 L HN 0.323 nan 8.230 nan 0.000 0.431 333 N N -1.087 117.555 118.700 -0.097 0.000 2.142 333 N HA -0.134 4.610 4.740 0.007 0.000 0.186 333 N C 1.754 177.203 175.510 -0.102 0.000 1.023 333 N CA 1.810 54.813 53.050 -0.079 0.000 0.852 333 N CB -0.700 37.749 38.487 -0.064 0.000 0.998 333 N HN 0.392 nan 8.380 nan 0.000 0.424 334 T N 1.702 116.208 114.554 -0.080 0.000 2.746 334 T HA -0.047 4.307 4.350 0.007 0.000 0.267 334 T C 1.844 176.463 174.700 -0.135 0.000 1.039 334 T CA 0.915 62.964 62.100 -0.085 0.000 1.142 334 T CB -0.067 68.774 68.868 -0.045 0.000 0.866 334 T HN 0.113 nan 8.240 nan 0.000 0.444 335 M N 1.048 120.570 119.600 -0.130 0.000 2.279 335 M HA 0.100 4.584 4.480 0.007 0.000 0.264 335 M C 2.707 178.642 176.300 -0.609 0.000 1.062 335 M CA 0.762 55.942 55.300 -0.201 0.000 1.099 335 M CB -1.451 31.163 32.600 0.024 0.000 1.394 335 M HN 0.293 nan 8.290 nan 0.000 0.426 336 A N 0.323 122.688 122.820 -0.758 0.000 2.024 336 A HA -0.175 4.150 4.320 0.007 0.000 0.220 336 A C 2.251 179.526 177.584 -0.516 0.000 1.164 336 A CA 1.347 52.808 52.037 -0.960 0.000 0.643 336 A CB -0.630 18.098 19.000 -0.454 0.000 0.806 336 A HN 0.503 nan 8.150 nan 0.000 0.451 337 R N -0.302 120.004 120.500 -0.324 0.000 2.237 337 R HA -0.084 4.261 4.340 0.007 0.000 0.219 337 R C 2.235 178.428 176.300 -0.178 0.000 1.080 337 R CA 1.487 57.463 56.100 -0.206 0.000 0.995 337 R CB -0.737 29.480 30.300 -0.138 0.000 0.875 337 R HN 0.780 nan 8.270 nan 0.000 0.462 338 T N -0.427 114.003 114.554 -0.207 0.000 2.803 338 T HA -0.124 4.230 4.350 0.007 0.000 0.269 338 T C 1.869 176.510 174.700 -0.098 0.000 1.052 338 T CA 1.043 63.062 62.100 -0.135 0.000 1.136 338 T CB -0.257 68.545 68.868 -0.110 0.000 0.864 338 T HN 0.173 nan 8.240 nan 0.000 0.467 339 L N 0.313 121.465 121.223 -0.118 0.000 2.109 339 L HA 0.007 4.351 4.340 0.007 0.000 0.207 339 L C 3.203 180.119 176.870 0.077 0.000 1.086 339 L CA 1.178 56.047 54.840 0.049 0.000 0.760 339 L CB -0.575 41.420 42.059 -0.107 0.000 0.910 339 L HN 0.217 nan 8.230 nan 0.000 0.437 340 E N 0.342 120.509 120.200 -0.054 0.000 2.038 340 E HA -0.176 4.178 4.350 0.007 0.000 0.195 340 E C 2.359 178.941 176.600 -0.029 0.000 1.000 340 E CA 1.643 58.017 56.400 -0.044 0.000 0.803 340 E CB -0.234 29.416 29.700 -0.083 0.000 0.750 340 E HN 0.369 nan 8.360 nan 0.000 0.448 341 S N 0.872 116.538 115.700 -0.057 0.000 2.382 341 S HA -0.095 4.379 4.470 0.007 0.000 0.228 341 S C 2.056 176.594 174.600 -0.103 0.000 1.027 341 S CA 1.036 59.196 58.200 -0.067 0.000 0.991 341 S CB -0.100 63.060 63.200 -0.067 0.000 0.823 341 S HN 0.390 nan 8.310 nan 0.000 0.469 342 A N 0.140 122.873 122.820 -0.144 0.000 1.930 342 A HA 0.160 4.485 4.320 0.007 0.000 0.215 342 A C 1.683 179.015 177.584 -0.421 0.000 1.176 342 A CA 0.981 52.822 52.037 -0.327 0.000 0.632 342 A CB -0.436 18.309 19.000 -0.424 0.000 0.819 342 A HN 0.481 nan 8.150 nan 0.000 0.445 343 F N -1.795 118.097 119.950 -0.096 0.000 2.453 343 F HA 0.059 4.591 4.527 0.007 0.000 0.284 343 F C 2.319 178.074 175.800 -0.075 0.000 1.065 343 F CA 0.552 58.504 58.000 -0.081 0.000 1.411 343 F CB -0.268 38.680 39.000 -0.085 0.000 1.131 343 F HN 0.176 nan 8.300 nan 0.000 0.582 344 c N -0.087 118.571 118.600 0.096 0.000 2.533 344 c HA 0.521 5.095 4.570 0.007 0.000 0.272 344 c C 1.554 175.643 174.090 -0.003 0.000 1.371 344 c CA 0.387 56.733 56.329 0.030 0.000 1.758 344 c CB -1.249 41.260 42.510 -0.002 0.000 1.972 344 c HN 0.745 nan 8.230 nan 0.000 0.522 345 G N 0.756 109.542 108.800 -0.024 0.000 2.645 345 G HA2 -0.206 3.759 3.960 0.007 0.000 0.239 345 G HA3 -0.206 3.759 3.960 0.007 0.000 0.239 345 G C -0.574 174.309 174.900 -0.028 0.000 1.331 345 G CA -0.614 44.464 45.100 -0.036 0.000 0.890 345 G HN 0.497 nan 8.290 nan 0.000 0.572 346 K N 1.451 121.838 120.400 -0.023 0.000 2.382 346 K HA 0.349 4.673 4.320 0.007 0.000 0.275 346 K C -1.425 175.163 176.600 -0.019 0.000 1.009 346 K CA -0.530 55.745 56.287 -0.020 0.000 0.970 346 K CB 0.131 32.623 32.500 -0.014 0.000 0.934 346 K HN 0.405 nan 8.250 nan 0.000 0.479 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 347 P CB 0.000 31.687 31.700 -0.021 0.000 0.726