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 5hmg_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.904 121.304 120.400 0.000 0.000 2.447 2 D HA 0.356 4.997 4.640 0.001 0.000 0.265 2 D C -0.256 176.045 176.300 0.000 0.000 1.250 2 D CA -0.212 53.788 54.000 0.000 0.000 1.046 2 D CB 0.588 41.388 40.800 0.000 0.000 1.095 2 D HN 0.122 nan 8.370 nan 0.000 0.555 3 L N 1.105 122.328 121.223 0.000 0.000 2.375 3 L HA 0.350 4.690 4.340 0.001 0.000 0.268 3 L C -1.751 175.119 176.870 0.000 0.000 1.058 3 L CA -1.295 53.545 54.840 0.000 0.000 0.803 3 L CB 0.713 42.772 42.059 0.000 0.000 1.212 3 L HN 0.302 nan 8.230 nan 0.000 0.451 4 P HA 0.190 nan 4.420 nan 0.000 0.265 4 P C -0.415 176.886 177.300 0.000 0.000 1.193 4 P CA -0.211 62.889 63.100 0.000 0.000 0.765 4 P CB 0.324 32.024 31.700 0.000 0.000 0.823 5 G N 1.895 110.695 108.800 0.000 0.000 2.488 5 G HA2 0.214 4.174 3.960 0.001 0.000 0.318 5 G HA3 0.214 4.174 3.960 0.001 0.000 0.318 5 G C 0.878 175.778 174.900 0.000 0.000 1.188 5 G CA -0.678 44.422 45.100 0.000 0.000 0.944 5 G HN 0.605 nan 8.290 nan 0.000 0.495 6 N N -0.499 118.201 118.700 0.000 0.000 2.409 6 N HA -0.014 4.726 4.740 0.001 0.000 0.174 6 N C -0.129 175.381 175.510 0.000 0.000 1.037 6 N CA 0.191 53.241 53.050 0.000 0.000 0.898 6 N CB 0.288 38.775 38.487 0.000 0.000 1.010 6 N HN 0.468 nan 8.380 nan 0.000 0.445 7 D N 0.670 121.070 120.400 0.000 0.000 2.217 7 D HA 0.332 4.972 4.640 0.001 0.000 0.248 7 D C -1.124 175.176 176.300 0.000 0.000 1.008 7 D CA -0.615 53.385 54.000 0.000 0.000 0.914 7 D CB 1.054 41.854 40.800 0.000 0.000 1.182 7 D HN 0.413 nan 8.370 nan 0.000 0.451 8 N N -0.106 118.594 118.700 0.000 0.000 2.455 8 N HA 0.561 5.302 4.740 0.001 0.000 0.285 8 N C -1.833 173.677 175.510 0.000 0.000 1.080 8 N CA -0.710 52.340 53.050 0.000 0.000 0.932 8 N CB 1.850 40.337 38.487 0.000 0.000 1.610 8 N HN 0.334 nan 8.380 nan 0.000 0.493 9 S N -0.086 115.614 115.700 0.000 0.000 2.595 9 S HA 0.717 5.188 4.470 0.001 0.000 0.270 9 S C -0.670 173.930 174.600 0.000 0.000 1.145 9 S CA -0.704 57.496 58.200 0.000 0.000 0.825 9 S CB 0.928 64.128 63.200 -0.000 0.000 1.107 9 S HN 0.865 nan 8.310 nan 0.000 0.461 10 T N -0.914 113.640 114.554 0.000 0.000 2.876 10 T HA 0.979 5.329 4.350 0.001 0.000 0.277 10 T C 0.151 174.851 174.700 0.000 0.000 0.997 10 T CA -0.481 61.619 62.100 0.000 0.000 0.966 10 T CB 1.038 69.907 68.868 0.000 0.000 1.312 10 T HN 1.861 nan 8.240 nan 0.000 0.598 11 A N -0.232 122.588 122.820 0.000 0.000 2.593 11 A HA 0.789 5.110 4.320 0.001 0.000 0.290 11 A C -0.773 176.811 177.584 0.000 0.000 1.126 11 A CA -0.931 51.106 52.037 -0.000 0.000 0.695 11 A CB 1.397 20.397 19.000 0.000 0.000 1.290 11 A HN 0.875 nan 8.150 nan 0.000 0.414 12 T N 1.181 115.735 114.554 -0.000 0.000 2.881 12 T HA 0.587 4.937 4.350 0.001 0.000 0.290 12 T C -1.043 173.657 174.700 -0.000 0.000 1.000 12 T CA -0.239 61.861 62.100 -0.000 0.000 0.978 12 T CB 0.994 69.862 68.868 -0.001 0.000 0.997 12 T HN 0.521 nan 8.240 nan 0.000 0.443 13 L N 2.343 123.566 121.223 0.000 0.000 2.346 13 L HA 0.695 5.035 4.340 0.001 0.000 0.276 13 L C -0.954 175.916 176.870 0.000 0.000 1.006 13 L CA -0.688 54.153 54.840 0.000 0.000 0.817 13 L CB 1.354 43.414 42.059 0.001 0.000 1.272 13 L HN 0.764 nan 8.230 nan 0.000 0.421 14 C N 4.324 123.623 119.300 -0.001 0.000 2.441 14 C HA 0.568 5.028 4.460 0.001 0.000 0.318 14 C C -0.036 174.953 174.990 -0.000 0.000 1.222 14 C CA -0.881 58.137 59.018 -0.001 0.000 1.474 14 C CB 1.563 29.299 27.740 -0.006 0.000 2.125 14 C HN 0.548 nan 8.230 nan 0.000 0.479 15 L N 2.626 123.853 121.223 0.006 0.000 2.360 15 L HA 0.896 5.236 4.340 0.001 0.000 0.271 15 L C 0.804 177.680 176.870 0.010 0.000 1.057 15 L CA 0.765 55.612 54.840 0.012 0.000 0.803 15 L CB 1.130 43.203 42.059 0.022 0.000 1.207 15 L HN 0.964 nan 8.230 nan 0.000 0.445 16 G N -0.739 108.068 108.800 0.012 0.000 2.548 16 G HA2 0.588 4.548 3.960 0.001 0.000 0.301 16 G HA3 0.588 4.548 3.960 0.001 0.000 0.301 16 G C -2.045 172.867 174.900 0.019 0.000 1.349 16 G CA -0.585 44.497 45.100 -0.031 0.000 0.792 16 G HN 0.786 nan 8.290 nan 0.000 0.481 17 H N -1.560 117.542 119.070 0.053 0.000 2.961 17 H HA 0.726 5.282 4.556 0.001 0.000 0.371 17 H C -0.011 175.420 175.328 0.171 0.000 1.190 17 H CA -0.975 55.128 56.048 0.092 0.000 1.138 17 H CB 1.059 30.883 29.762 0.103 0.000 1.816 17 H HN 0.830 nan 8.280 nan 0.000 0.551 18 H N 1.741 120.867 119.070 0.093 0.000 2.801 18 H HA 0.643 5.199 4.556 0.001 0.000 0.377 18 H C -0.798 174.589 175.328 0.099 0.000 1.304 18 H CA -0.290 55.787 56.048 0.048 0.000 1.451 18 H CB 0.076 29.867 29.762 0.048 0.000 1.474 18 H HN 0.950 nan 8.280 nan 0.000 0.620 19 A N 1.052 123.797 122.820 -0.124 0.000 2.572 19 A HA 0.572 4.892 4.320 0.001 0.000 0.295 19 A C -0.625 176.847 177.584 -0.187 0.000 1.072 19 A CA -0.242 51.687 52.037 -0.181 0.000 0.691 19 A CB 1.414 20.384 19.000 -0.051 0.000 1.291 19 A HN 1.022 nan 8.150 nan 0.000 0.404 20 V N -0.573 119.240 119.914 -0.167 0.000 2.769 20 V HA 0.747 4.867 4.120 0.001 0.000 0.312 20 V C -1.780 174.280 176.094 -0.057 0.000 1.058 20 V CA -1.523 60.715 62.300 -0.103 0.000 0.952 20 V CB 1.477 33.242 31.823 -0.097 0.000 1.019 20 V HN 0.732 nan 8.190 nan 0.000 0.445 21 P HA -0.067 nan 4.420 nan 0.000 0.217 21 P C 0.560 177.848 177.300 -0.020 0.000 1.151 21 P CA 1.621 64.707 63.100 -0.023 0.000 0.828 21 P CB 0.212 31.902 31.700 -0.016 0.000 0.788 22 N N 0.683 119.371 118.700 -0.020 0.000 2.297 22 N HA 0.145 4.885 4.740 0.001 0.000 0.204 22 N C 0.929 176.428 175.510 -0.018 0.000 1.036 22 N CA 1.056 54.097 53.050 -0.015 0.000 0.991 22 N CB -1.427 37.054 38.487 -0.010 0.000 1.198 22 N HN 0.230 nan 8.380 nan 0.000 0.515 23 G N -0.801 107.987 108.800 -0.020 0.000 2.999 23 G HA2 -0.067 3.893 3.960 0.001 0.000 0.686 23 G HA3 -0.067 3.893 3.960 0.001 0.000 0.686 23 G C -0.848 174.045 174.900 -0.012 0.000 1.057 23 G CA -0.047 45.041 45.100 -0.021 0.000 0.784 23 G HN 0.626 nan 8.290 nan 0.000 0.575 24 T N 2.968 117.517 114.554 -0.008 0.000 2.895 24 T HA 0.675 5.026 4.350 0.001 0.000 0.283 24 T C 0.968 175.666 174.700 -0.004 0.000 1.014 24 T CA -0.603 61.495 62.100 -0.004 0.000 1.037 24 T CB 1.506 70.374 68.868 -0.000 0.000 1.006 24 T HN 0.592 nan 8.240 nan 0.000 0.468 25 L N 2.110 123.331 121.223 -0.003 0.000 2.375 25 L HA 0.734 5.075 4.340 0.001 0.000 0.271 25 L C -0.271 176.598 176.870 -0.003 0.000 1.107 25 L CA -0.700 54.138 54.840 -0.004 0.000 0.806 25 L CB 1.261 43.318 42.059 -0.004 0.000 1.146 25 L HN 0.317 nan 8.230 nan 0.000 0.447 26 V N 2.153 122.065 119.914 -0.003 0.000 3.114 26 V HA 0.362 4.482 4.120 0.001 0.000 0.308 26 V C -0.634 175.457 176.094 -0.005 0.000 1.168 26 V CA -0.860 61.438 62.300 -0.002 0.000 1.015 26 V CB 2.981 34.804 31.823 0.000 0.000 1.050 26 V HN 0.672 nan 8.190 nan 0.000 0.433 27 K N 1.051 121.448 120.400 -0.006 0.000 2.098 27 K HA 0.733 5.054 4.320 0.001 0.000 0.261 27 K C -0.513 176.083 176.600 -0.006 0.000 0.987 27 K CA -0.239 56.043 56.287 -0.008 0.000 0.916 27 K CB 1.688 34.180 32.500 -0.013 0.000 1.039 27 K HN 0.761 nan 8.250 nan 0.000 0.455 28 T N 0.532 115.081 114.554 -0.007 0.000 2.742 28 T HA 0.345 4.695 4.350 0.001 0.000 0.282 28 T C 1.297 175.993 174.700 -0.007 0.000 1.025 28 T CA -0.753 61.344 62.100 -0.006 0.000 1.020 28 T CB 0.745 69.609 68.868 -0.005 0.000 1.317 28 T HN 0.447 nan 8.240 nan 0.000 0.538 29 I N 1.007 121.574 120.570 -0.006 0.000 2.286 29 I HA -0.110 4.060 4.170 0.001 0.000 0.245 29 I C 2.470 178.583 176.117 -0.006 0.000 1.104 29 I CA 1.518 62.815 61.300 -0.006 0.000 1.397 29 I CB -0.091 37.907 38.000 -0.004 0.000 1.072 29 I HN 0.753 nan 8.210 nan 0.000 0.417 30 T N -3.312 111.238 114.554 -0.006 0.000 3.037 30 T HA 0.160 4.510 4.350 0.001 0.000 0.251 30 T C 0.054 174.751 174.700 -0.006 0.000 1.079 30 T CA -0.118 61.979 62.100 -0.005 0.000 1.067 30 T CB -0.206 68.659 68.868 -0.004 0.000 0.948 30 T HN 0.176 nan 8.240 nan 0.000 0.496 31 D N 1.102 121.498 120.400 -0.006 0.000 2.581 31 D HA 0.397 5.037 4.640 0.001 0.000 0.232 31 D C -0.244 176.052 176.300 -0.007 0.000 1.143 31 D CA -0.752 53.245 54.000 -0.006 0.000 0.881 31 D CB 1.546 42.343 40.800 -0.005 0.000 1.500 31 D HN 0.123 nan 8.370 nan 0.000 0.458 32 D N -0.551 119.844 120.400 -0.008 0.000 2.469 32 D HA -0.031 4.610 4.640 0.001 0.000 0.213 32 D C -0.342 175.953 176.300 -0.008 0.000 1.135 32 D CA 0.063 54.058 54.000 -0.009 0.000 0.834 32 D CB 0.533 41.326 40.800 -0.011 0.000 1.009 32 D HN 0.317 nan 8.370 nan 0.000 0.507 33 Q N 0.927 120.723 119.800 -0.007 0.000 2.533 33 Q HA 0.463 4.804 4.340 0.001 0.000 0.251 33 Q C -1.301 174.696 176.000 -0.005 0.000 0.966 33 Q CA -0.281 55.518 55.803 -0.006 0.000 0.714 33 Q CB 2.490 31.224 28.738 -0.006 0.000 1.284 33 Q HN 0.227 nan 8.270 nan 0.000 0.478 34 I N 0.812 121.379 120.570 -0.005 0.000 2.509 34 I HA 0.346 4.517 4.170 0.001 0.000 0.293 34 I C -0.708 175.406 176.117 -0.005 0.000 1.020 34 I CA -0.623 60.674 61.300 -0.005 0.000 1.088 34 I CB 1.786 39.782 38.000 -0.006 0.000 1.267 34 I HN 0.451 nan 8.210 nan 0.000 0.430 35 E N 6.791 126.987 120.200 -0.005 0.000 2.167 35 E HA 0.397 4.747 4.350 0.001 0.000 0.284 35 E C -1.074 175.520 176.600 -0.009 0.000 1.016 35 E CA -0.525 55.870 56.400 -0.007 0.000 0.817 35 E CB 1.362 31.058 29.700 -0.007 0.000 1.080 35 E HN 0.478 nan 8.360 nan 0.000 0.397 36 V N 1.367 121.276 119.914 -0.009 0.000 3.096 36 V HA 0.322 4.442 4.120 0.001 0.000 0.319 36 V C 1.112 177.197 176.094 -0.016 0.000 1.103 36 V CA -0.647 61.648 62.300 -0.009 0.000 1.016 36 V CB 1.395 33.217 31.823 -0.002 0.000 1.090 36 V HN 0.640 nan 8.190 nan 0.000 0.449 37 T N 1.761 116.303 114.554 -0.021 0.000 2.881 37 T HA -0.023 4.327 4.350 0.001 0.000 0.270 37 T C 0.583 175.276 174.700 -0.012 0.000 1.068 37 T CA 2.411 64.485 62.100 -0.043 0.000 1.131 37 T CB -0.605 68.231 68.868 -0.054 0.000 0.871 37 T HN 0.930 nan 8.240 nan 0.000 0.479 38 N N -1.088 117.616 118.700 0.007 0.000 3.049 38 N HA 0.497 5.237 4.740 0.001 0.000 0.244 38 N C -1.888 173.631 175.510 0.015 0.000 1.203 38 N CA -0.084 52.975 53.050 0.015 0.000 0.945 38 N CB 0.976 39.481 38.487 0.030 0.000 1.616 38 N HN 0.116 nan 8.380 nan 0.000 0.505 39 A N 0.693 123.521 122.820 0.014 0.000 2.569 39 A HA 0.850 5.171 4.320 0.001 0.000 0.290 39 A C -1.127 176.466 177.584 0.016 0.000 1.136 39 A CA -0.533 51.513 52.037 0.014 0.000 0.710 39 A CB 1.627 20.634 19.000 0.011 0.000 1.303 39 A HN 0.549 nan 8.150 nan 0.000 0.413 40 T N -0.400 114.164 114.554 0.018 0.000 2.893 40 T HA 0.533 4.883 4.350 0.001 0.000 0.293 40 T C -1.139 173.575 174.700 0.023 0.000 1.027 40 T CA -0.276 61.835 62.100 0.018 0.000 0.988 40 T CB 1.393 70.271 68.868 0.017 0.000 1.043 40 T HN 0.755 nan 8.240 nan 0.000 0.461 41 E N 3.561 123.775 120.200 0.023 0.000 2.223 41 E HA 0.282 4.632 4.350 0.001 0.000 0.282 41 E C 0.446 177.071 176.600 0.043 0.000 1.046 41 E CA -0.059 56.359 56.400 0.030 0.000 0.857 41 E CB 0.342 30.057 29.700 0.025 0.000 1.055 41 E HN 0.630 nan 8.360 nan 0.000 0.409 42 L N 3.578 124.842 121.223 0.068 0.000 2.567 42 L HA 0.203 4.543 4.340 0.001 0.000 0.225 42 L C -0.167 176.790 176.870 0.146 0.000 1.119 42 L CA -0.091 54.814 54.840 0.108 0.000 0.871 42 L CB 0.420 42.587 42.059 0.181 0.000 1.036 42 L HN 0.326 nan 8.230 nan 0.000 0.459 43 V N 0.505 120.482 119.914 0.104 0.000 2.347 43 V HA 0.199 4.320 4.120 0.001 0.000 0.280 43 V C -0.003 176.128 176.094 0.061 0.000 1.021 43 V CA -0.652 61.707 62.300 0.099 0.000 0.847 43 V CB 1.478 33.329 31.823 0.046 0.000 0.990 43 V HN 0.124 nan 8.190 nan 0.000 0.444 44 Q N 3.674 123.512 119.800 0.064 0.000 2.296 44 Q HA 0.276 4.616 4.340 0.001 0.000 0.262 44 Q C 0.582 176.612 176.000 0.050 0.000 0.981 44 Q CA 0.386 56.219 55.803 0.050 0.000 0.905 44 Q CB 1.244 30.012 28.738 0.051 0.000 1.186 44 Q HN 0.864 nan 8.270 nan 0.000 0.399 45 S N 1.025 116.749 115.700 0.041 0.000 2.937 45 S HA 0.388 4.858 4.470 0.001 0.000 0.252 45 S C -0.630 173.995 174.600 0.042 0.000 1.022 45 S CA -0.055 58.169 58.200 0.040 0.000 1.079 45 S CB -0.049 63.167 63.200 0.026 0.000 1.035 45 S HN 0.538 nan 8.310 nan 0.000 0.594 46 S N 0.208 115.934 115.700 0.043 0.000 2.533 46 S HA 0.719 5.190 4.470 0.001 0.000 0.271 46 S C -0.764 173.860 174.600 0.040 0.000 1.143 46 S CA -0.589 57.634 58.200 0.039 0.000 0.891 46 S CB 1.613 64.831 63.200 0.030 0.000 1.105 46 S HN 0.137 nan 8.310 nan 0.000 0.468 47 S N 0.549 116.273 115.700 0.040 0.000 2.654 47 S HA 0.569 5.040 4.470 0.001 0.000 0.283 47 S C 1.488 176.107 174.600 0.032 0.000 1.180 47 S CA 0.084 58.307 58.200 0.039 0.000 1.021 47 S CB 0.977 64.202 63.200 0.041 0.000 1.018 47 S HN 1.080 nan 8.310 nan 0.000 0.532 48 T N 0.280 114.852 114.554 0.031 0.000 3.035 48 T HA 0.213 4.563 4.350 0.001 0.000 0.268 48 T C 1.445 176.160 174.700 0.024 0.000 1.109 48 T CA 0.994 63.109 62.100 0.026 0.000 1.119 48 T CB -0.650 68.234 68.868 0.026 0.000 0.900 48 T HN 1.658 nan 8.240 nan 0.000 0.503 49 G N 0.776 109.592 108.800 0.026 0.000 2.157 49 G HA2 -0.208 3.753 3.960 0.001 0.000 0.248 49 G HA3 -0.208 3.753 3.960 0.001 0.000 0.248 49 G C -0.136 174.777 174.900 0.021 0.000 0.979 49 G CA 0.186 45.300 45.100 0.023 0.000 0.650 49 G HN 0.725 nan 8.290 nan 0.000 0.529 50 K N -0.433 119.981 120.400 0.024 0.000 2.464 50 K HA 0.630 4.951 4.320 0.001 0.000 0.253 50 K C -0.182 176.435 176.600 0.028 0.000 0.933 50 K CA -0.967 55.333 56.287 0.022 0.000 0.801 50 K CB 2.110 34.622 32.500 0.019 0.000 1.271 50 K HN 0.117 nan 8.250 nan 0.000 0.430 51 I N 2.678 123.264 120.570 0.026 0.000 2.322 51 I HA 0.088 4.258 4.170 0.001 0.000 0.292 51 I C -0.073 176.066 176.117 0.038 0.000 1.060 51 I CA -0.602 60.720 61.300 0.036 0.000 1.309 51 I CB 0.509 38.523 38.000 0.024 0.000 1.415 51 I HN 0.532 nan 8.210 nan 0.000 0.492 52 c N 5.975 124.604 118.600 0.049 0.000 2.648 52 c HA -0.016 4.555 4.570 0.001 0.000 0.415 52 c C 1.650 175.770 174.090 0.051 0.000 1.366 52 c CA -0.549 55.806 56.329 0.043 0.000 1.756 52 c CB -0.767 41.769 42.510 0.042 0.000 2.549 52 c HN 0.802 nan 8.230 nan 0.000 0.597 53 N N 2.535 121.256 118.700 0.036 0.000 2.413 53 N HA -0.022 4.719 4.740 0.001 0.000 0.207 53 N C -0.235 175.297 175.510 0.036 0.000 1.206 53 N CA 0.297 53.369 53.050 0.038 0.000 0.832 53 N CB -0.287 38.214 38.487 0.023 0.000 1.037 53 N HN 0.732 nan 8.380 nan 0.000 0.467 54 N N -0.194 118.522 118.700 0.026 0.000 2.431 54 N HA 0.171 4.911 4.740 0.001 0.000 0.275 54 N C -2.793 172.688 175.510 -0.049 0.000 1.091 54 N CA -1.024 52.022 53.050 -0.007 0.000 0.922 54 N CB 2.653 41.135 38.487 -0.007 0.000 1.666 54 N HN -0.138 nan 8.380 nan 0.000 0.484 55 P HA 0.095 nan 4.420 nan 0.000 0.255 55 P C -0.363 176.854 177.300 -0.138 0.000 1.248 55 P CA 0.407 63.415 63.100 -0.154 0.000 0.807 55 P CB 0.272 31.861 31.700 -0.185 0.000 1.150 56 H N 0.654 119.779 119.070 0.092 0.000 2.505 56 H HA 0.279 4.836 4.556 0.001 0.000 0.351 56 H C 0.506 175.882 175.328 0.079 0.000 1.151 56 H CA -0.376 55.746 56.048 0.122 0.000 1.339 56 H CB 1.027 30.919 29.762 0.217 0.000 1.483 56 H HN -0.080 nan 8.280 nan 0.000 0.558 57 R N 2.261 122.885 120.500 0.207 0.000 2.309 57 R HA 0.173 4.514 4.340 0.001 0.000 0.331 57 R C -0.286 176.090 176.300 0.128 0.000 1.116 57 R CA -0.182 55.999 56.100 0.134 0.000 0.970 57 R CB -0.397 29.973 30.300 0.117 0.000 1.024 57 R HN 0.407 nan 8.270 nan 0.000 0.472 58 I N 4.947 125.568 120.570 0.085 0.000 2.312 58 I HA 0.116 4.287 4.170 0.001 0.000 0.290 58 I C -0.447 175.665 176.117 -0.008 0.000 1.008 58 I CA -0.673 60.645 61.300 0.029 0.000 1.226 58 I CB 1.303 39.313 38.000 0.017 0.000 1.371 58 I HN 0.306 nan 8.210 nan 0.000 0.468 59 L N 7.493 128.681 121.223 -0.059 0.000 2.257 59 L HA 0.386 4.726 4.340 0.001 0.000 0.290 59 L C -0.252 176.389 176.870 -0.382 0.000 1.044 59 L CA -0.051 54.701 54.840 -0.146 0.000 0.810 59 L CB 0.844 42.843 42.059 -0.098 0.000 1.193 59 L HN 0.430 nan 8.230 nan 0.000 0.425 60 D N 3.100 123.363 120.400 -0.227 0.000 2.312 60 D HA 0.222 4.862 4.640 0.001 0.000 0.252 60 D C 1.031 177.178 176.300 -0.256 0.000 1.150 60 D CA 0.203 54.061 54.000 -0.237 0.000 0.870 60 D CB 2.018 42.762 40.800 -0.093 0.000 1.153 60 D HN 0.722 nan 8.370 nan 0.000 0.457 61 G N 4.240 112.771 108.800 -0.447 0.000 2.650 61 G HA2 -0.028 3.932 3.960 0.001 0.000 0.214 61 G HA3 -0.028 3.932 3.960 0.001 0.000 0.214 61 G C 1.436 176.324 174.900 -0.020 0.000 1.136 61 G CA 0.211 45.049 45.100 -0.437 0.000 0.789 61 G HN 0.644 nan 8.290 nan 0.000 0.536 62 I N 1.466 122.064 120.570 0.046 0.000 4.907 62 I HA -0.325 3.845 4.170 0.001 0.000 0.038 62 I C 0.983 177.171 176.117 0.118 0.000 0.635 62 I CA 2.225 63.590 61.300 0.108 0.000 0.208 62 I CB -1.708 36.400 38.000 0.179 0.000 0.321 62 I HN 0.470 nan 8.210 nan 0.000 0.150 63 D N 2.095 122.607 120.400 0.187 0.000 2.525 63 D HA 0.350 4.991 4.640 0.001 0.000 0.229 63 D C -0.112 176.265 176.300 0.128 0.000 1.202 63 D CA -0.223 53.916 54.000 0.231 0.000 0.828 63 D CB -0.298 40.769 40.800 0.444 0.000 1.008 63 D HN 0.391 nan 8.370 nan 0.000 0.493 64 c N 0.224 118.810 118.600 -0.023 0.000 2.411 64 c HA 0.656 5.226 4.570 0.001 0.000 0.330 64 c C 0.532 174.526 174.090 -0.160 0.000 1.224 64 c CA -0.491 55.713 56.329 -0.209 0.000 1.770 64 c CB 1.399 43.667 42.510 -0.403 0.000 2.297 64 c HN 0.270 nan 8.230 nan 0.000 0.507 65 T N 2.543 117.004 114.554 -0.154 0.000 2.913 65 T HA 0.172 4.522 4.350 0.001 0.000 0.287 65 T C 1.156 175.644 174.700 -0.353 0.000 1.008 65 T CA -0.395 61.615 62.100 -0.149 0.000 1.067 65 T CB 0.873 69.709 68.868 -0.054 0.000 0.996 65 T HN 0.585 nan 8.240 nan 0.000 0.513 66 L N 3.029 123.866 121.223 -0.644 0.000 2.012 66 L HA -0.095 4.246 4.340 0.001 0.000 0.210 66 L C 2.095 178.589 176.870 -0.626 0.000 1.073 66 L CA 1.755 55.965 54.840 -1.049 0.000 0.748 66 L CB -0.702 40.524 42.059 -1.388 0.000 0.891 66 L HN 0.633 nan 8.230 nan 0.000 0.431 67 I N -0.006 120.284 120.570 -0.466 0.000 2.208 67 I HA -0.298 3.873 4.170 0.001 0.000 0.245 67 I C 2.180 178.115 176.117 -0.302 0.000 1.097 67 I CA 1.531 62.599 61.300 -0.387 0.000 1.363 67 I CB -1.421 36.400 38.000 -0.298 0.000 1.051 67 I HN 0.392 nan 8.210 nan 0.000 0.413 68 D N 0.966 121.250 120.400 -0.193 0.000 2.144 68 D HA -0.098 4.543 4.640 0.001 0.000 0.200 68 D C 2.257 178.446 176.300 -0.185 0.000 0.978 68 D CA 1.414 55.328 54.000 -0.144 0.000 0.833 68 D CB 0.075 40.819 40.800 -0.094 0.000 0.961 68 D HN 0.307 nan 8.370 nan 0.000 0.470 69 A N 1.120 123.780 122.820 -0.268 0.000 1.908 69 A HA -0.165 4.156 4.320 0.001 0.000 0.218 69 A C 2.219 179.732 177.584 -0.118 0.000 1.181 69 A CA 1.037 52.956 52.037 -0.197 0.000 0.627 69 A CB -0.727 18.064 19.000 -0.349 0.000 0.818 69 A HN 0.231 nan 8.150 nan 0.000 0.445 70 L N -0.283 120.795 121.223 -0.242 0.000 1.976 70 L HA -0.116 4.225 4.340 0.001 0.000 0.209 70 L C 2.364 179.142 176.870 -0.154 0.000 1.071 70 L CA 1.865 56.536 54.840 -0.282 0.000 0.746 70 L CB -0.404 41.353 42.059 -0.502 0.000 0.890 70 L HN 0.401 nan 8.230 nan 0.000 0.432 71 L N -0.308 120.767 121.223 -0.247 0.000 2.083 71 L HA 0.021 4.361 4.340 0.001 0.000 0.209 71 L C 1.283 178.143 176.870 -0.018 0.000 1.083 71 L CA 0.829 55.506 54.840 -0.272 0.000 0.752 71 L CB -0.863 40.782 42.059 -0.690 0.000 0.899 71 L HN 0.654 nan 8.230 nan 0.000 0.433 72 G N 0.875 109.700 108.800 0.042 0.000 2.467 72 G HA2 -0.208 3.752 3.960 0.001 0.000 0.242 72 G HA3 -0.208 3.752 3.960 0.001 0.000 0.242 72 G C -0.132 174.840 174.900 0.119 0.000 1.127 72 G CA -0.094 45.055 45.100 0.082 0.000 0.924 72 G HN 0.329 nan 8.290 nan 0.000 0.499 73 D N 0.347 120.809 120.400 0.103 0.000 2.533 73 D HA 0.118 4.758 4.640 0.001 0.000 0.236 73 D C -0.067 176.208 176.300 -0.041 0.000 1.137 73 D CA -0.847 53.138 54.000 -0.024 0.000 0.867 73 D CB 1.054 41.842 40.800 -0.019 0.000 1.170 73 D HN 0.172 nan 8.370 nan 0.000 0.474 74 P HA -0.210 nan 4.420 nan 0.000 0.216 74 P C 1.210 178.549 177.300 0.064 0.000 1.157 74 P CA 1.578 64.694 63.100 0.027 0.000 0.880 74 P CB -0.273 31.449 31.700 0.037 0.000 0.791 75 H N -1.454 117.610 119.070 -0.009 0.000 2.567 75 H HA 0.034 4.590 4.556 0.001 0.000 0.276 75 H C 0.036 175.384 175.328 0.033 0.000 1.016 75 H CA 0.798 56.850 56.048 0.007 0.000 1.186 75 H CB -0.726 29.017 29.762 -0.031 0.000 1.351 75 H HN 0.145 nan 8.280 nan 0.000 0.605 76 c N 1.015 119.491 118.600 -0.206 0.000 3.115 76 c HA 0.170 4.740 4.570 0.001 0.000 0.277 76 c C 1.417 175.580 174.090 0.122 0.000 1.460 76 c CA -0.671 55.630 56.329 -0.046 0.000 1.789 76 c CB -0.005 42.404 42.510 -0.168 0.000 2.674 76 c HN 0.461 nan 8.230 nan 0.000 0.582 77 D N 1.616 122.048 120.400 0.053 0.000 2.350 77 D HA -0.082 4.559 4.640 0.001 0.000 0.216 77 D C 2.014 178.331 176.300 0.027 0.000 0.968 77 D CA 0.902 54.936 54.000 0.056 0.000 0.894 77 D CB 0.214 41.039 40.800 0.041 0.000 0.909 77 D HN 0.341 nan 8.370 nan 0.000 0.520 78 V N 0.470 120.359 119.914 -0.041 0.000 2.324 78 V HA -0.260 3.860 4.120 0.001 0.000 0.250 78 V C 1.873 177.778 176.094 -0.315 0.000 1.060 78 V CA 1.379 63.538 62.300 -0.235 0.000 1.042 78 V CB -0.780 30.759 31.823 -0.472 0.000 0.650 78 V HN 0.134 nan 8.190 nan 0.000 0.450 79 F N -0.052 119.909 119.950 0.018 0.000 2.802 79 F HA 0.122 4.650 4.527 0.001 0.000 0.300 79 F C 1.410 177.266 175.800 0.094 0.000 1.168 79 F CA -0.071 57.965 58.000 0.060 0.000 1.433 79 F CB -0.654 38.389 39.000 0.071 0.000 1.115 79 F HN 0.230 nan 8.300 nan 0.000 0.582 80 Q N 0.960 120.861 119.800 0.169 0.000 2.300 80 Q HA -0.038 4.302 4.340 0.001 0.000 0.280 80 Q C 0.328 176.425 176.000 0.162 0.000 1.033 80 Q CA 0.135 56.036 55.803 0.164 0.000 0.903 80 Q CB 0.121 28.922 28.738 0.106 0.000 1.195 80 Q HN 0.218 nan 8.270 nan 0.000 0.386 81 N N 0.618 119.439 118.700 0.202 0.000 2.741 81 N HA -0.158 4.583 4.740 0.001 0.000 0.251 81 N C -0.686 174.928 175.510 0.173 0.000 1.112 81 N CA 0.975 54.127 53.050 0.170 0.000 0.750 81 N CB -0.519 38.031 38.487 0.104 0.000 1.119 81 N HN 0.539 nan 8.380 nan 0.000 0.561 82 E N -0.202 120.153 120.200 0.258 0.000 2.376 82 E HA 0.484 4.834 4.350 0.001 0.000 0.254 82 E C 0.171 176.966 176.600 0.324 0.000 1.213 82 E CA 0.325 56.901 56.400 0.294 0.000 0.945 82 E CB 0.814 30.760 29.700 0.410 0.000 1.057 82 E HN 0.119 nan 8.360 nan 0.000 0.479 83 T N 0.810 115.549 114.554 0.307 0.000 2.956 83 T HA 0.561 4.912 4.350 0.001 0.000 0.312 83 T C -1.639 173.201 174.700 0.234 0.000 1.151 83 T CA -0.676 61.481 62.100 0.095 0.000 1.024 83 T CB 0.589 69.457 68.868 0.002 0.000 1.140 83 T HN 0.498 nan 8.240 nan 0.000 0.473 84 W N 1.841 123.181 121.300 0.067 0.000 3.066 84 W HA 0.695 5.356 4.660 0.001 0.000 0.330 84 W C -0.621 175.913 176.519 0.025 0.000 1.253 84 W CA -0.802 56.570 57.345 0.045 0.000 1.187 84 W CB 0.342 29.844 29.460 0.070 0.000 1.434 84 W HN 0.364 nan 8.180 nan 0.000 0.572 85 D N 0.451 120.951 120.400 0.168 0.000 2.338 85 D HA 0.131 4.771 4.640 0.001 0.000 0.224 85 D C -0.481 175.835 176.300 0.027 0.000 0.967 85 D CA 0.847 54.902 54.000 0.090 0.000 0.896 85 D CB 0.603 41.494 40.800 0.150 0.000 1.028 85 D HN 0.187 nan 8.370 nan 0.000 0.493 86 L N 0.458 121.708 121.223 0.046 0.000 2.406 86 L HA 0.397 4.737 4.340 0.001 0.000 0.272 86 L C -1.595 175.273 176.870 -0.004 0.000 0.980 86 L CA -0.861 53.883 54.840 -0.161 0.000 0.831 86 L CB 1.676 43.438 42.059 -0.496 0.000 1.253 86 L HN -0.202 nan 8.230 nan 0.000 0.406 87 F N 5.489 125.243 119.950 -0.327 0.000 2.411 87 F HA 0.620 5.148 4.527 0.001 0.000 0.350 87 F C -0.456 175.138 175.800 -0.344 0.000 1.114 87 F CA -0.419 57.236 58.000 -0.576 0.000 1.135 87 F CB 1.152 39.452 39.000 -1.166 0.000 1.120 87 F HN 0.230 nan 8.300 nan 0.000 0.495 88 V N 6.146 125.841 119.914 -0.364 0.000 2.370 88 V HA 0.213 4.333 4.120 0.001 0.000 0.279 88 V C -0.198 175.836 176.094 -0.101 0.000 1.029 88 V CA -0.693 61.511 62.300 -0.161 0.000 0.870 88 V CB 1.259 32.989 31.823 -0.155 0.000 0.984 88 V HN 0.696 nan 8.190 nan 0.000 0.451 89 E N 4.651 124.872 120.200 0.034 0.000 2.174 89 E HA 0.403 4.753 4.350 0.001 0.000 0.282 89 E C -0.535 176.072 176.600 0.011 0.000 0.992 89 E CA -0.799 55.636 56.400 0.058 0.000 0.803 89 E CB 0.956 30.683 29.700 0.046 0.000 1.090 89 E HN 0.457 nan 8.360 nan 0.000 0.396 90 R N 1.224 121.732 120.500 0.013 0.000 2.486 90 R HA 0.110 4.450 4.340 0.001 0.000 0.286 90 R C 1.157 177.476 176.300 0.031 0.000 0.999 90 R CA -0.199 55.912 56.100 0.017 0.000 0.993 90 R CB 1.269 31.585 30.300 0.026 0.000 1.084 90 R HN 0.647 nan 8.270 nan 0.000 0.487 91 S N 1.422 117.137 115.700 0.026 0.000 2.442 91 S HA -0.099 4.372 4.470 0.001 0.000 0.236 91 S C 0.817 175.444 174.600 0.045 0.000 1.007 91 S CA 0.889 59.105 58.200 0.026 0.000 0.965 91 S CB 0.055 63.265 63.200 0.017 0.000 0.773 91 S HN 0.441 nan 8.310 nan 0.000 0.504 92 K N 1.804 122.241 120.400 0.061 0.000 2.469 92 K HA 0.422 4.743 4.320 0.001 0.000 0.201 92 K C 0.515 177.214 176.600 0.166 0.000 1.028 92 K CA 0.283 56.624 56.287 0.090 0.000 1.170 92 K CB -0.011 32.535 32.500 0.077 0.000 0.874 92 K HN 0.508 nan 8.250 nan 0.000 0.507 93 A N 1.691 124.597 122.820 0.144 0.000 2.407 93 A HA 0.481 4.802 4.320 0.001 0.000 0.248 93 A C -0.011 177.723 177.584 0.250 0.000 1.082 93 A CA -0.290 51.852 52.037 0.174 0.000 0.785 93 A CB -0.096 18.950 19.000 0.077 0.000 1.020 93 A HN 0.322 nan 8.150 nan 0.000 0.489 94 F N -0.326 119.693 119.950 0.115 0.000 2.726 94 F HA 0.855 5.383 4.527 0.001 0.000 0.324 94 F C -0.218 175.693 175.800 0.185 0.000 1.140 94 F CA -0.697 57.346 58.000 0.072 0.000 0.964 94 F CB 1.326 40.314 39.000 -0.020 0.000 1.399 94 F HN 0.494 nan 8.300 nan 0.000 0.491 95 S N 1.040 116.812 115.700 0.121 0.000 2.546 95 S HA 0.594 5.064 4.470 0.001 0.000 0.274 95 S C -1.892 172.807 174.600 0.165 0.000 1.121 95 S CA -0.894 57.352 58.200 0.075 0.000 0.887 95 S CB 1.778 65.078 63.200 0.165 0.000 1.094 95 S HN 0.957 nan 8.310 nan 0.000 0.474 96 N N -0.099 118.675 118.700 0.124 0.000 2.701 96 N HA 0.482 5.223 4.740 0.001 0.000 0.258 96 N C -1.120 174.412 175.510 0.038 0.000 1.262 96 N CA -0.278 52.842 53.050 0.117 0.000 0.780 96 N CB 0.694 39.292 38.487 0.184 0.000 1.380 96 N HN 0.676 nan 8.380 nan 0.000 0.548 97 c N 1.249 119.840 118.600 -0.015 0.000 3.266 97 c HA 0.477 5.047 4.570 0.001 0.000 0.369 97 c C -0.892 173.145 174.090 -0.087 0.000 1.580 97 c CA -0.763 55.458 56.329 -0.180 0.000 1.165 97 c CB 0.239 42.432 42.510 -0.529 0.000 1.835 97 c HN 0.672 nan 8.230 nan 0.000 0.433 98 Y N 3.304 123.430 120.300 -0.290 0.000 2.717 98 Y HA 0.217 4.767 4.550 0.001 0.000 0.330 98 Y C -1.562 174.423 175.900 0.142 0.000 1.217 98 Y CA -0.046 58.032 58.100 -0.037 0.000 1.506 98 Y CB 0.681 39.123 38.460 -0.031 0.000 1.268 98 Y HN 0.417 nan 8.280 nan 0.000 0.561 99 P HA -0.038 nan 4.420 nan 0.000 0.262 99 P C -1.549 175.946 177.300 0.326 0.000 1.199 99 P CA 0.753 63.956 63.100 0.172 0.000 0.763 99 P CB -0.150 31.555 31.700 0.008 0.000 0.790 100 Y N 1.022 121.413 120.300 0.152 0.000 2.633 100 Y HA 0.759 5.309 4.550 0.001 0.000 0.339 100 Y C -0.762 175.144 175.900 0.009 0.000 1.045 100 Y CA -1.651 56.493 58.100 0.073 0.000 1.098 100 Y CB 1.341 39.788 38.460 -0.021 0.000 1.296 100 Y HN 0.355 nan 8.280 nan 0.000 0.494 101 D N -0.771 119.664 120.400 0.058 0.000 2.756 101 D HA 0.556 5.196 4.640 0.001 0.000 0.226 101 D C -1.923 174.420 176.300 0.071 0.000 1.186 101 D CA -0.855 53.111 54.000 -0.056 0.000 0.845 101 D CB 2.339 43.094 40.800 -0.075 0.000 1.610 101 D HN 0.501 nan 8.370 nan 0.000 0.465 102 V N 2.059 122.027 119.914 0.090 0.000 2.304 102 V HA 0.430 4.551 4.120 0.001 0.000 0.278 102 V C -2.279 173.806 176.094 -0.015 0.000 1.018 102 V CA -1.555 60.773 62.300 0.046 0.000 0.814 102 V CB 0.973 32.933 31.823 0.229 0.000 1.021 102 V HN 0.579 nan 8.190 nan 0.000 0.440 103 P HA 0.153 nan 4.420 nan 0.000 0.267 103 P C 0.150 177.438 177.300 -0.019 0.000 1.209 103 P CA 0.419 63.471 63.100 -0.080 0.000 0.763 103 P CB 0.214 31.846 31.700 -0.114 0.000 0.816 104 D N 2.134 122.562 120.400 0.046 0.000 2.705 104 D HA -0.270 4.371 4.640 0.001 0.000 0.240 104 D C 0.281 176.639 176.300 0.097 0.000 1.137 104 D CA 0.499 54.552 54.000 0.087 0.000 0.677 104 D CB -1.613 39.257 40.800 0.116 0.000 1.049 104 D HN 0.442 nan 8.370 nan 0.000 0.427 105 Y N 0.311 120.584 120.300 -0.045 0.000 2.151 105 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 105 Y C 2.279 178.127 175.900 -0.087 0.000 1.166 105 Y CA 2.945 61.002 58.100 -0.072 0.000 1.163 105 Y CB -0.503 37.915 38.460 -0.070 0.000 0.974 105 Y HN 0.325 nan 8.280 nan 0.000 0.511 106 A N -0.828 122.058 122.820 0.109 0.000 1.892 106 A HA -0.252 4.069 4.320 0.001 0.000 0.218 106 A C 2.413 179.945 177.584 -0.085 0.000 1.188 106 A CA 2.401 54.447 52.037 0.016 0.000 0.631 106 A CB -1.220 17.807 19.000 0.044 0.000 0.822 106 A HN 0.505 nan 8.150 nan 0.000 0.447 107 S N -0.658 115.007 115.700 -0.059 0.000 2.387 107 S HA 0.014 4.484 4.470 0.001 0.000 0.226 107 S C 1.851 176.260 174.600 -0.319 0.000 1.026 107 S CA 0.905 59.036 58.200 -0.115 0.000 0.972 107 S CB -0.372 62.842 63.200 0.024 0.000 0.814 107 S HN 0.489 nan 8.310 nan 0.000 0.477 108 L N 1.403 122.388 121.223 -0.397 0.000 2.012 108 L HA -0.151 4.189 4.340 0.001 0.000 0.210 108 L C 2.762 179.305 176.870 -0.546 0.000 1.073 108 L CA 1.495 55.963 54.840 -0.621 0.000 0.748 108 L CB -0.313 41.432 42.059 -0.522 0.000 0.891 108 L HN 0.285 nan 8.230 nan 0.000 0.431 109 R N -0.862 119.314 120.500 -0.539 0.000 2.091 109 R HA -0.211 4.130 4.340 0.001 0.000 0.238 109 R C 2.515 178.610 176.300 -0.341 0.000 1.136 109 R CA 1.851 57.656 56.100 -0.491 0.000 0.959 109 R CB -0.232 29.781 30.300 -0.478 0.000 0.856 109 R HN 0.308 nan 8.270 nan 0.000 0.437 110 S N 0.608 116.144 115.700 -0.273 0.000 2.343 110 S HA -0.139 4.332 4.470 0.001 0.000 0.219 110 S C 1.988 176.469 174.600 -0.199 0.000 1.033 110 S CA 1.568 59.655 58.200 -0.188 0.000 1.014 110 S CB -0.270 62.847 63.200 -0.139 0.000 0.915 110 S HN 0.429 nan 8.310 nan 0.000 0.435 111 L N 0.413 121.461 121.223 -0.291 0.000 2.291 111 L HA 0.218 4.559 4.340 0.001 0.000 0.214 111 L C 2.158 178.885 176.870 -0.240 0.000 1.120 111 L CA 1.009 55.684 54.840 -0.276 0.000 0.799 111 L CB -0.852 40.957 42.059 -0.416 0.000 0.925 111 L HN 0.147 nan 8.230 nan 0.000 0.446 112 V N 0.945 120.690 119.914 -0.282 0.000 2.323 112 V HA -0.176 3.944 4.120 0.001 0.000 0.244 112 V C 3.046 179.149 176.094 0.014 0.000 1.041 112 V CA 1.725 63.909 62.300 -0.193 0.000 1.025 112 V CB -1.038 30.600 31.823 -0.309 0.000 0.656 112 V HN 0.592 nan 8.190 nan 0.000 0.451 113 A N -0.131 122.681 122.820 -0.014 0.000 1.972 113 A HA -0.186 4.134 4.320 0.001 0.000 0.219 113 A C 2.401 180.110 177.584 0.208 0.000 1.169 113 A CA 2.254 54.395 52.037 0.174 0.000 0.635 113 A CB -0.494 18.492 19.000 -0.022 0.000 0.810 113 A HN 0.557 nan 8.150 nan 0.000 0.446 114 S N -0.852 114.874 115.700 0.044 0.000 2.425 114 S HA -0.054 4.417 4.470 0.001 0.000 0.225 114 S C 2.132 176.704 174.600 -0.047 0.000 1.024 114 S CA 0.921 59.130 58.200 0.015 0.000 0.951 114 S CB -0.207 62.984 63.200 -0.014 0.000 0.796 114 S HN 0.613 nan 8.310 nan 0.000 0.498 115 S N 0.750 116.405 115.700 -0.074 0.000 2.370 115 S HA -0.001 4.469 4.470 0.001 0.000 0.226 115 S C 1.800 176.237 174.600 -0.273 0.000 1.033 115 S CA 1.589 59.712 58.200 -0.129 0.000 1.011 115 S CB -0.748 62.388 63.200 -0.106 0.000 0.852 115 S HN 0.863 nan 8.310 nan 0.000 0.457 116 G N -0.342 108.184 108.800 -0.455 0.000 2.179 116 G HA2 -0.222 3.738 3.960 0.001 0.000 0.260 116 G HA3 -0.222 3.738 3.960 0.001 0.000 0.260 116 G C 0.324 174.317 174.900 -1.512 0.000 0.977 116 G CA 0.834 45.207 45.100 -1.212 0.000 0.641 116 G HN 0.905 nan 8.290 nan 0.000 0.533 117 T N -1.225 112.853 114.554 -0.795 0.000 2.906 117 T HA 0.658 5.008 4.350 0.001 0.000 0.295 117 T C -0.246 174.435 174.700 -0.031 0.000 1.061 117 T CA -0.396 61.474 62.100 -0.383 0.000 1.000 117 T CB 1.524 70.277 68.868 -0.192 0.000 1.103 117 T HN 0.556 nan 8.240 nan 0.000 0.486 118 L N 2.491 123.828 121.223 0.190 0.000 3.229 118 L HA 0.477 4.818 4.340 0.001 0.000 0.286 118 L C 0.363 177.488 176.870 0.425 0.000 1.239 118 L CA 0.097 55.161 54.840 0.374 0.000 1.035 118 L CB 0.172 42.489 42.059 0.431 0.000 1.408 118 L HN 0.722 nan 8.230 nan 0.000 0.593 119 E N 0.493 120.842 120.200 0.247 0.000 2.606 119 E HA -0.048 4.302 4.350 0.001 0.000 0.248 119 E C -0.880 175.791 176.600 0.117 0.000 1.005 119 E CA 0.466 56.949 56.400 0.139 0.000 0.946 119 E CB 0.280 29.992 29.700 0.021 0.000 0.928 119 E HN 0.067 nan 8.360 nan 0.000 0.494 120 F N 4.878 124.733 119.950 -0.158 0.000 2.458 120 F HA 0.338 4.866 4.527 0.001 0.000 0.336 120 F C -0.761 174.813 175.800 -0.378 0.000 1.114 120 F CA -1.218 56.539 58.000 -0.404 0.000 0.987 120 F CB 0.747 39.483 39.000 -0.441 0.000 1.130 120 F HN 0.231 nan 8.300 nan 0.000 0.458 121 I N 4.987 124.800 120.570 -1.261 0.000 2.362 121 I HA 0.214 4.384 4.170 0.001 0.000 0.289 121 I C 0.108 175.512 176.117 -1.188 0.000 0.994 121 I CA -0.487 60.184 61.300 -1.047 0.000 1.158 121 I CB 1.111 38.369 38.000 -1.237 0.000 1.315 121 I HN 0.486 nan 8.210 nan 0.000 0.451 122 T N 6.471 120.656 114.554 -0.614 0.000 2.869 122 T HA 0.284 4.634 4.350 0.001 0.000 0.295 122 T C 0.263 174.873 174.700 -0.150 0.000 0.987 122 T CA -0.336 61.577 62.100 -0.312 0.000 1.109 122 T CB 1.041 69.896 68.868 -0.023 0.000 0.932 122 T HN 0.442 nan 8.240 nan 0.000 0.518 123 E N 0.737 120.943 120.200 0.010 0.000 2.221 123 E HA 0.466 4.817 4.350 0.001 0.000 0.268 123 E C 0.375 176.949 176.600 -0.043 0.000 0.933 123 E CA -0.937 55.444 56.400 -0.032 0.000 0.809 123 E CB 1.447 31.105 29.700 -0.070 0.000 1.190 123 E HN 0.718 nan 8.360 nan 0.000 0.406 124 G N 2.425 111.130 108.800 -0.158 0.000 3.102 124 G HA2 0.124 4.084 3.960 0.001 0.000 0.264 124 G HA3 0.124 4.084 3.960 0.001 0.000 0.264 124 G C -0.495 174.262 174.900 -0.239 0.000 0.788 124 G CA -0.132 44.892 45.100 -0.126 0.000 2.029 124 G HN 0.249 nan 8.290 nan 0.000 0.608 125 F N 1.352 121.268 119.950 -0.057 0.000 2.429 125 F HA 0.346 4.873 4.527 0.001 0.000 0.348 125 F C 1.221 176.728 175.800 -0.488 0.000 1.109 125 F CA 0.058 57.882 58.000 -0.293 0.000 1.232 125 F CB 1.593 40.516 39.000 -0.129 0.000 1.157 125 F HN 0.205 nan 8.300 nan 0.000 0.564 126 T N -0.192 114.039 114.554 -0.538 0.000 2.912 126 T HA 0.289 4.639 4.350 0.001 0.000 0.326 126 T C -1.149 173.225 174.700 -0.543 0.000 1.080 126 T CA -0.730 61.126 62.100 -0.407 0.000 1.000 126 T CB -0.065 68.673 68.868 -0.217 0.000 1.008 126 T HN 0.451 nan 8.240 nan 0.000 0.473 127 W N 3.225 124.557 121.300 0.054 0.000 2.422 127 W HA 0.361 5.022 4.660 0.001 0.000 0.349 127 W C 0.352 176.854 176.519 -0.028 0.000 1.062 127 W CA -0.949 56.400 57.345 0.005 0.000 1.497 127 W CB 0.193 29.648 29.460 -0.009 0.000 1.407 127 W HN 0.588 nan 8.180 nan 0.000 0.393 128 T N 0.784 115.378 114.554 0.067 0.000 2.727 128 T HA 0.467 4.817 4.350 0.001 0.000 0.295 128 T C 1.033 175.743 174.700 0.016 0.000 0.915 128 T CA 0.098 62.214 62.100 0.026 0.000 1.066 128 T CB 1.042 69.905 68.868 -0.008 0.000 0.891 128 T HN 0.878 nan 8.240 nan 0.000 0.516 129 G N 1.793 110.593 108.800 -0.000 0.000 2.148 129 G HA2 -0.082 3.879 3.960 0.001 0.000 0.203 129 G HA3 -0.082 3.879 3.960 0.001 0.000 0.203 129 G C -0.034 174.810 174.900 -0.094 0.000 0.993 129 G CA -0.193 44.887 45.100 -0.034 0.000 0.661 129 G HN 1.565 nan 8.290 nan 0.000 0.518 130 V N -3.283 116.574 119.914 -0.096 0.000 3.130 130 V HA 0.920 5.041 4.120 0.001 0.000 0.310 130 V C 0.210 176.250 176.094 -0.089 0.000 1.158 130 V CA -0.541 61.649 62.300 -0.183 0.000 1.029 130 V CB 1.651 33.260 31.823 -0.357 0.000 1.057 130 V HN 0.350 nan 8.190 nan 0.000 0.436 131 T N 2.640 117.131 114.554 -0.106 0.000 2.817 131 T HA 0.436 4.786 4.350 0.001 0.000 0.293 131 T C -0.192 174.450 174.700 -0.096 0.000 0.964 131 T CA -0.002 62.047 62.100 -0.086 0.000 1.085 131 T CB 0.897 69.700 68.868 -0.108 0.000 0.921 131 T HN 0.802 nan 8.240 nan 0.000 0.502 132 Q N 1.524 121.292 119.800 -0.052 0.000 2.194 132 Q HA 0.346 4.687 4.340 0.001 0.000 0.245 132 Q C 0.241 176.204 176.000 -0.061 0.000 0.993 132 Q CA -0.836 54.943 55.803 -0.040 0.000 0.930 132 Q CB 0.658 29.429 28.738 0.055 0.000 1.238 132 Q HN 0.674 nan 8.270 nan 0.000 0.486 133 N N -1.197 117.481 118.700 -0.037 0.000 2.741 133 N HA -0.161 4.580 4.740 0.001 0.000 0.251 133 N C -0.413 175.046 175.510 -0.085 0.000 1.112 133 N CA 0.817 53.854 53.050 -0.021 0.000 0.750 133 N CB -1.241 37.255 38.487 0.015 0.000 1.119 133 N HN 0.693 nan 8.380 nan 0.000 0.561 134 G N -0.979 107.695 108.800 -0.211 0.000 2.484 134 G HA2 0.456 4.416 3.960 0.001 0.000 0.235 134 G HA3 0.456 4.416 3.960 0.001 0.000 0.235 134 G C 0.722 175.497 174.900 -0.207 0.000 1.282 134 G CA 0.333 45.202 45.100 -0.385 0.000 0.857 134 G HN 0.444 nan 8.290 nan 0.000 0.571 135 G N -1.192 107.551 108.800 -0.095 0.000 2.921 135 G HA2 0.657 4.617 3.960 0.001 0.000 0.291 135 G HA3 0.657 4.617 3.960 0.001 0.000 0.291 135 G C -1.113 174.002 174.900 0.359 0.000 1.370 135 G CA 0.120 45.355 45.100 0.225 0.000 0.847 135 G HN 1.102 nan 8.290 nan 0.000 0.532 136 S N -1.781 114.195 115.700 0.459 0.000 2.564 136 S HA 0.370 4.840 4.470 0.001 0.000 0.274 136 S C 0.271 174.999 174.600 0.212 0.000 1.124 136 S CA -0.599 57.853 58.200 0.420 0.000 0.869 136 S CB 1.921 65.506 63.200 0.642 0.000 1.105 136 S HN 0.564 nan 8.310 nan 0.000 0.472 137 N N 1.975 120.751 118.700 0.126 0.000 2.467 137 N HA 0.208 4.948 4.740 0.001 0.000 0.184 137 N C 1.234 176.758 175.510 0.024 0.000 1.106 137 N CA 0.920 54.008 53.050 0.062 0.000 0.892 137 N CB 0.046 38.556 38.487 0.038 0.000 0.969 137 N HN 0.603 nan 8.380 nan 0.000 0.454 138 A N -1.163 121.656 122.820 -0.002 0.000 2.178 138 A HA 0.150 4.471 4.320 0.001 0.000 0.211 138 A C 0.683 178.249 177.584 -0.031 0.000 1.157 138 A CA 0.064 52.062 52.037 -0.065 0.000 0.780 138 A CB -0.208 18.675 19.000 -0.194 0.000 0.828 138 A HN 0.394 nan 8.150 nan 0.000 0.476 139 c N 1.711 120.325 118.600 0.023 0.000 2.816 139 c HA 0.456 5.027 4.570 0.001 0.000 0.255 139 c C -0.181 173.927 174.090 0.030 0.000 1.141 139 c CA -1.097 55.221 56.329 -0.020 0.000 1.554 139 c CB -1.385 41.072 42.510 -0.088 0.000 1.778 139 c HN 0.381 nan 8.230 nan 0.000 0.429 140 K N 3.377 123.796 120.400 0.032 0.000 2.276 140 K HA 0.335 4.656 4.320 0.001 0.000 0.283 140 K C 0.050 176.680 176.600 0.051 0.000 1.044 140 K CA -0.250 56.066 56.287 0.048 0.000 0.944 140 K CB 0.695 33.221 32.500 0.044 0.000 1.012 140 K HN 0.468 nan 8.250 nan 0.000 0.472 141 R N 2.410 122.946 120.500 0.059 0.000 2.287 141 R HA 0.153 4.493 4.340 0.001 0.000 0.327 141 R C 0.743 177.074 176.300 0.052 0.000 1.109 141 R CA 0.259 56.394 56.100 0.058 0.000 1.013 141 R CB 0.319 30.660 30.300 0.067 0.000 1.126 141 R HN 1.040 nan 8.270 nan 0.000 0.503 142 G N 5.533 114.364 108.800 0.050 0.000 2.596 142 G HA2 -0.345 3.616 3.960 0.001 0.000 0.304 142 G HA3 -0.345 3.616 3.960 0.001 0.000 0.304 142 G C -1.016 173.908 174.900 0.040 0.000 1.189 142 G CA 0.205 45.332 45.100 0.044 0.000 0.986 142 G HN 0.450 nan 8.290 nan 0.000 0.548 143 P HA 0.157 nan 4.420 nan 0.000 0.218 143 P C 1.341 178.661 177.300 0.033 0.000 1.152 143 P CA 2.208 65.326 63.100 0.031 0.000 0.826 143 P CB -0.398 31.318 31.700 0.027 0.000 0.790 144 G N 0.011 108.834 108.800 0.038 0.000 2.543 144 G HA2 0.334 4.295 3.960 0.001 0.000 0.290 144 G HA3 0.334 4.295 3.960 0.001 0.000 0.290 144 G C -0.353 174.577 174.900 0.051 0.000 1.310 144 G CA -0.283 44.841 45.100 0.040 0.000 1.025 144 G HN 0.059 nan 8.290 nan 0.000 0.502 145 S N -1.623 114.111 115.700 0.057 0.000 2.603 145 S HA 0.656 5.126 4.470 0.001 0.000 0.268 145 S C 0.612 175.275 174.600 0.104 0.000 1.317 145 S CA 0.360 58.609 58.200 0.082 0.000 1.012 145 S CB 1.248 64.495 63.200 0.079 0.000 0.926 145 S HN 1.165 nan 8.310 nan 0.000 0.539 146 G N -0.190 108.702 108.800 0.153 0.000 2.634 146 G HA2 0.673 4.633 3.960 0.001 0.000 0.309 146 G HA3 0.673 4.633 3.960 0.001 0.000 0.309 146 G C -1.928 173.167 174.900 0.324 0.000 1.299 146 G CA -0.422 44.789 45.100 0.186 0.000 0.798 146 G HN 0.484 nan 8.290 nan 0.000 0.490 147 F N -1.647 118.326 119.950 0.038 0.000 2.923 147 F HA 0.734 5.261 4.527 0.001 0.000 0.323 147 F C -0.952 174.799 175.800 -0.081 0.000 1.189 147 F CA -1.672 56.322 58.000 -0.009 0.000 0.930 147 F CB 1.030 40.130 39.000 0.167 0.000 1.414 147 F HN 0.410 nan 8.300 nan 0.000 0.496 148 F N 1.836 121.670 119.950 -0.193 0.000 2.572 148 F HA 0.109 4.637 4.527 0.001 0.000 0.370 148 F C 1.683 177.507 175.800 0.041 0.000 1.103 148 F CA 0.772 58.685 58.000 -0.146 0.000 1.286 148 F CB 0.447 39.255 39.000 -0.319 0.000 1.105 148 F HN 0.432 nan 8.300 nan 0.000 0.583 149 S N 1.543 117.339 115.700 0.160 0.000 2.399 149 S HA -0.196 4.274 4.470 0.001 0.000 0.231 149 S C 1.665 176.302 174.600 0.062 0.000 1.022 149 S CA 0.877 59.143 58.200 0.110 0.000 0.983 149 S CB -0.233 63.000 63.200 0.055 0.000 0.803 149 S HN 0.604 nan 8.310 nan 0.000 0.480 150 R N 0.360 120.856 120.500 -0.007 0.000 2.359 150 R HA 0.506 4.846 4.340 0.001 0.000 0.231 150 R C -0.223 176.107 176.300 0.051 0.000 0.913 150 R CA 0.038 56.032 56.100 -0.175 0.000 1.075 150 R CB -0.120 29.916 30.300 -0.442 0.000 1.087 150 R HN 0.417 nan 8.270 nan 0.000 0.515 151 L N -0.841 120.501 121.223 0.198 0.000 2.319 151 L HA 0.434 4.775 4.340 0.001 0.000 0.267 151 L C -0.466 176.593 176.870 0.315 0.000 1.011 151 L CA -0.829 54.171 54.840 0.266 0.000 0.818 151 L CB 2.193 44.430 42.059 0.297 0.000 1.316 151 L HN 0.043 nan 8.230 nan 0.000 0.432 152 N N 0.765 119.581 118.700 0.192 0.000 2.531 152 N HA 0.165 4.906 4.740 0.001 0.000 0.268 152 N C -1.522 173.981 175.510 -0.011 0.000 1.023 152 N CA -0.641 52.459 53.050 0.084 0.000 0.896 152 N CB 1.079 39.588 38.487 0.036 0.000 1.233 152 N HN 0.441 nan 8.380 nan 0.000 0.512 153 W N 6.347 127.446 121.300 -0.336 0.000 2.388 153 W HA 0.349 5.010 4.660 0.001 0.000 0.308 153 W C -1.532 174.820 176.519 -0.279 0.000 1.263 153 W CA -0.656 56.437 57.345 -0.420 0.000 1.286 153 W CB 0.161 29.112 29.460 -0.849 0.000 1.294 153 W HN 0.336 nan 8.180 nan 0.000 0.493 154 L N 6.382 127.691 121.223 0.144 0.000 2.295 154 L HA 0.524 4.864 4.340 0.001 0.000 0.285 154 L C 0.732 177.714 176.870 0.186 0.000 1.035 154 L CA -0.283 54.553 54.840 -0.006 0.000 0.806 154 L CB 1.582 43.551 42.059 -0.151 0.000 1.214 154 L HN 0.465 nan 8.230 nan 0.000 0.426 155 T N -0.669 113.893 114.554 0.013 0.000 2.864 155 T HA 0.562 4.912 4.350 0.001 0.000 0.289 155 T C -0.355 174.372 174.700 0.045 0.000 1.082 155 T CA -1.207 60.942 62.100 0.082 0.000 1.009 155 T CB 1.535 70.254 68.868 -0.250 0.000 1.234 155 T HN 0.534 nan 8.240 nan 0.000 0.526 156 K N 0.114 120.589 120.400 0.126 0.000 2.286 156 K HA 0.348 4.669 4.320 0.001 0.000 0.256 156 K C -0.200 176.381 176.600 -0.032 0.000 0.999 156 K CA -0.511 55.821 56.287 0.075 0.000 0.908 156 K CB 0.394 32.962 32.500 0.114 0.000 0.981 156 K HN 0.461 nan 8.250 nan 0.000 0.500 157 S N 0.946 116.625 115.700 -0.035 0.000 2.498 157 S HA 0.450 4.921 4.470 0.001 0.000 0.324 157 S C 0.677 175.267 174.600 -0.016 0.000 1.071 157 S CA 0.311 58.489 58.200 -0.037 0.000 1.113 157 S CB 0.151 63.327 63.200 -0.040 0.000 0.976 157 S HN 1.021 nan 8.310 nan 0.000 0.462 158 G N 4.506 113.295 108.800 -0.019 0.000 3.434 158 G HA2 -0.367 3.594 3.960 0.001 0.000 0.343 158 G HA3 -0.367 3.594 3.960 0.001 0.000 0.343 158 G C 0.951 175.851 174.900 0.000 0.000 1.240 158 G CA 1.103 46.197 45.100 -0.011 0.000 0.996 158 G HN 1.640 nan 8.290 nan 0.000 0.650 159 S N -0.405 115.302 115.700 0.011 0.000 2.603 159 S HA 0.544 5.014 4.470 0.001 0.000 0.232 159 S C 0.266 174.892 174.600 0.042 0.000 1.016 159 S CA 1.031 59.244 58.200 0.022 0.000 0.976 159 S CB 0.907 64.117 63.200 0.016 0.000 0.921 159 S HN 1.472 nan 8.310 nan 0.000 0.516 160 T N 0.801 115.388 114.554 0.055 0.000 2.956 160 T HA 0.497 4.847 4.350 0.001 0.000 0.312 160 T C -2.010 172.774 174.700 0.141 0.000 1.151 160 T CA -0.500 61.652 62.100 0.086 0.000 1.024 160 T CB 1.514 70.415 68.868 0.055 0.000 1.140 160 T HN 0.166 nan 8.240 nan 0.000 0.473 161 Y N 4.109 124.437 120.300 0.046 0.000 2.328 161 Y HA 0.502 5.052 4.550 0.001 0.000 0.333 161 Y C -2.490 173.442 175.900 0.053 0.000 0.958 161 Y CA -2.083 56.054 58.100 0.062 0.000 1.167 161 Y CB 1.626 40.143 38.460 0.094 0.000 1.151 161 Y HN 0.420 nan 8.280 nan 0.000 0.470 162 P HA 0.130 nan 4.420 nan 0.000 0.276 162 P C -0.836 176.582 177.300 0.197 0.000 1.261 162 P CA -0.318 62.856 63.100 0.125 0.000 0.800 162 P CB 1.651 33.376 31.700 0.040 0.000 1.066 163 V N 2.335 122.330 119.914 0.135 0.000 2.397 163 V HA -0.031 4.090 4.120 0.001 0.000 0.262 163 V C 0.779 176.941 176.094 0.113 0.000 1.047 163 V CA -0.087 62.289 62.300 0.127 0.000 1.003 163 V CB -0.565 31.302 31.823 0.073 0.000 1.037 163 V HN 0.331 nan 8.190 nan 0.000 0.480 164 L N 5.268 126.586 121.223 0.159 0.000 2.453 164 L HA 0.226 4.566 4.340 0.001 0.000 0.272 164 L C 0.439 177.378 176.870 0.116 0.000 1.182 164 L CA 0.573 55.514 54.840 0.169 0.000 0.858 164 L CB 0.005 42.231 42.059 0.278 0.000 1.120 164 L HN 0.771 nan 8.230 nan 0.000 0.474 165 N N 2.349 121.096 118.700 0.078 0.000 2.685 165 N HA 0.458 5.199 4.740 0.001 0.000 0.252 165 N C -1.101 174.408 175.510 -0.002 0.000 1.261 165 N CA -0.456 52.613 53.050 0.031 0.000 0.768 165 N CB 0.879 39.373 38.487 0.011 0.000 1.304 165 N HN 0.302 nan 8.380 nan 0.000 0.536 166 V N -0.697 119.216 119.914 -0.002 0.000 3.096 166 V HA 0.859 4.980 4.120 0.001 0.000 0.319 166 V C 0.070 176.149 176.094 -0.025 0.000 1.103 166 V CA -0.493 61.771 62.300 -0.060 0.000 1.016 166 V CB 1.576 33.293 31.823 -0.177 0.000 1.090 166 V HN 0.375 nan 8.190 nan 0.000 0.449 167 T N 1.984 116.514 114.554 -0.040 0.000 2.900 167 T HA 0.727 5.077 4.350 0.001 0.000 0.303 167 T C -1.330 173.331 174.700 -0.065 0.000 1.142 167 T CA -0.439 61.638 62.100 -0.039 0.000 1.007 167 T CB 1.551 70.386 68.868 -0.056 0.000 1.156 167 T HN 1.135 nan 8.240 nan 0.000 0.490 168 M N 5.710 125.274 119.600 -0.060 0.000 2.213 168 M HA 0.443 4.924 4.480 0.001 0.000 0.243 168 M C -2.750 173.519 176.300 -0.051 0.000 0.979 168 M CA -1.740 53.499 55.300 -0.103 0.000 1.037 168 M CB 1.862 34.395 32.600 -0.112 0.000 2.200 168 M HN 0.276 nan 8.290 nan 0.000 0.465 169 P HA 0.187 nan 4.420 nan 0.000 0.272 169 P C -0.911 176.353 177.300 -0.061 0.000 1.230 169 P CA -0.090 62.976 63.100 -0.056 0.000 0.788 169 P CB 0.614 32.273 31.700 -0.067 0.000 0.949 170 N N 1.623 120.279 118.700 -0.073 0.000 2.955 170 N HA 0.121 4.861 4.740 0.001 0.000 0.242 170 N C 0.115 175.532 175.510 -0.156 0.000 1.123 170 N CA -0.177 52.791 53.050 -0.136 0.000 0.949 170 N CB -1.108 37.307 38.487 -0.119 0.000 1.214 170 N HN 0.247 nan 8.380 nan 0.000 0.504 171 N N 0.351 118.956 118.700 -0.159 0.000 2.398 171 N HA 0.016 4.756 4.740 0.001 0.000 0.188 171 N C -0.212 175.184 175.510 -0.190 0.000 1.122 171 N CA -0.031 52.935 53.050 -0.140 0.000 0.866 171 N CB 0.480 38.905 38.487 -0.103 0.000 0.970 171 N HN 0.485 nan 8.380 nan 0.000 0.462 172 D N -0.181 120.027 120.400 -0.319 0.000 2.447 172 D HA 0.022 4.663 4.640 0.001 0.000 0.265 172 D C 0.685 176.718 176.300 -0.444 0.000 1.250 172 D CA -0.001 53.710 54.000 -0.483 0.000 1.046 172 D CB 0.746 40.963 40.800 -0.972 0.000 1.095 172 D HN -0.022 nan 8.370 nan 0.000 0.555 173 N N -1.054 117.365 118.700 -0.468 0.000 2.412 173 N HA 0.016 4.757 4.740 0.001 0.000 0.184 173 N C -0.611 174.842 175.510 -0.095 0.000 1.101 173 N CA 0.322 53.270 53.050 -0.170 0.000 0.881 173 N CB 0.085 38.597 38.487 0.043 0.000 0.969 173 N HN 0.255 nan 8.380 nan 0.000 0.459 174 F N -2.160 117.773 119.950 -0.027 0.000 2.640 174 F HA 0.584 5.111 4.527 0.001 0.000 0.324 174 F C -0.392 175.386 175.800 -0.037 0.000 1.077 174 F CA -1.662 56.326 58.000 -0.020 0.000 0.965 174 F CB 0.171 39.169 39.000 -0.003 0.000 1.351 174 F HN -0.332 nan 8.300 nan 0.000 0.487 175 D N 1.149 121.698 120.400 0.250 0.000 2.382 175 D HA 0.278 4.918 4.640 0.001 0.000 0.245 175 D C -0.728 175.714 176.300 0.237 0.000 1.120 175 D CA 0.002 54.102 54.000 0.168 0.000 0.890 175 D CB 1.129 42.017 40.800 0.147 0.000 1.201 175 D HN 0.473 nan 8.370 nan 0.000 0.433 176 K N 1.341 121.804 120.400 0.104 0.000 2.292 176 K HA 0.400 4.720 4.320 0.001 0.000 0.257 176 K C -0.737 175.932 176.600 0.115 0.000 0.940 176 K CA -0.877 55.413 56.287 0.006 0.000 0.811 176 K CB 2.244 34.496 32.500 -0.413 0.000 1.120 176 K HN 0.222 nan 8.250 nan 0.000 0.428 177 L N 4.943 126.285 121.223 0.198 0.000 2.265 177 L HA 0.398 4.739 4.340 0.001 0.000 0.289 177 L C -1.536 175.547 176.870 0.355 0.000 1.033 177 L CA -0.457 54.571 54.840 0.313 0.000 0.814 177 L CB 0.169 42.393 42.059 0.275 0.000 1.203 177 L HN 0.637 nan 8.230 nan 0.000 0.423 178 Y N 5.140 125.744 120.300 0.507 0.000 2.330 178 Y HA 0.419 4.969 4.550 0.001 0.000 0.336 178 Y C 0.463 176.693 175.900 0.552 0.000 1.036 178 Y CA -0.808 57.626 58.100 0.556 0.000 1.125 178 Y CB 1.760 40.523 38.460 0.505 0.000 1.194 178 Y HN 0.344 nan 8.280 nan 0.000 0.469 179 I N 4.818 125.769 120.570 0.635 0.000 2.336 179 I HA 0.210 4.380 4.170 0.001 0.000 0.292 179 I C -0.351 176.004 176.117 0.397 0.000 0.991 179 I CA -0.925 60.595 61.300 0.367 0.000 1.227 179 I CB 0.211 38.343 38.000 0.219 0.000 1.366 179 I HN 0.777 nan 8.210 nan 0.000 0.466 180 W N 5.006 126.414 121.300 0.180 0.000 3.274 180 W HA 0.862 5.523 4.660 0.001 0.000 0.353 180 W C -0.650 175.922 176.519 0.089 0.000 1.147 180 W CA -1.184 56.222 57.345 0.102 0.000 1.054 180 W CB 1.213 30.721 29.460 0.079 0.000 1.510 180 W HN 0.618 nan 8.180 nan 0.000 0.602 181 G N 0.011 109.085 108.800 0.456 0.000 2.548 181 G HA2 0.569 4.530 3.960 0.001 0.000 0.301 181 G HA3 0.569 4.530 3.960 0.001 0.000 0.301 181 G C -2.523 172.547 174.900 0.283 0.000 1.349 181 G CA -0.980 44.276 45.100 0.260 0.000 0.792 181 G HN 0.748 nan 8.290 nan 0.000 0.481 182 I N -0.363 120.284 120.570 0.129 0.000 2.769 182 I HA 0.525 4.696 4.170 0.001 0.000 0.298 182 I C -0.882 175.126 176.117 -0.181 0.000 1.128 182 I CA -1.057 60.226 61.300 -0.029 0.000 1.031 182 I CB 2.351 40.337 38.000 -0.023 0.000 1.235 182 I HN 0.703 nan 8.210 nan 0.000 0.423 183 H N 6.308 125.184 119.070 -0.322 0.000 2.489 183 H HA 0.375 4.931 4.556 0.001 0.000 0.322 183 H C -1.306 173.868 175.328 -0.257 0.000 1.091 183 H CA -0.528 55.356 56.048 -0.274 0.000 1.291 183 H CB 0.897 30.580 29.762 -0.131 0.000 1.436 183 H HN 0.562 nan 8.280 nan 0.000 0.480 184 H N 6.168 125.091 119.070 -0.246 0.000 2.581 184 H HA 0.236 4.793 4.556 0.001 0.000 0.308 184 H C -2.317 172.805 175.328 -0.342 0.000 1.040 184 H CA -1.925 54.020 56.048 -0.171 0.000 1.231 184 H CB 1.410 31.128 29.762 -0.074 0.000 1.396 184 H HN 0.509 nan 8.280 nan 0.000 0.467 185 P HA -0.006 nan 4.420 nan 0.000 0.274 185 P C 0.812 178.163 177.300 0.086 0.000 1.246 185 P CA -0.147 62.990 63.100 0.062 0.000 0.795 185 P CB 0.997 32.849 31.700 0.255 0.000 1.006 186 S N -1.178 114.589 115.700 0.111 0.000 2.483 186 S HA 0.081 4.551 4.470 0.001 0.000 0.221 186 S C 0.688 175.344 174.600 0.094 0.000 1.030 186 S CA 0.505 58.762 58.200 0.095 0.000 0.925 186 S CB -0.765 62.497 63.200 0.103 0.000 0.795 186 S HN 0.602 nan 8.310 nan 0.000 0.511 187 T N -1.172 113.445 114.554 0.104 0.000 2.916 187 T HA 0.490 4.841 4.350 0.001 0.000 0.292 187 T C 0.343 175.097 174.700 0.089 0.000 1.055 187 T CA -0.869 61.284 62.100 0.088 0.000 1.009 187 T CB 1.421 70.340 68.868 0.083 0.000 1.118 187 T HN -0.076 nan 8.240 nan 0.000 0.497 188 N N 0.629 119.372 118.700 0.073 0.000 2.166 188 N HA -0.152 4.588 4.740 0.001 0.000 0.186 188 N C 2.111 177.660 175.510 0.065 0.000 1.019 188 N CA 1.645 54.737 53.050 0.069 0.000 0.856 188 N CB -0.155 38.364 38.487 0.054 0.000 0.993 188 N HN 0.883 nan 8.380 nan 0.000 0.426 189 Q N 0.782 120.617 119.800 0.057 0.000 2.135 189 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 189 Q C 1.665 177.694 176.000 0.049 0.000 0.981 189 Q CA 1.378 57.209 55.803 0.047 0.000 0.856 189 Q CB -0.390 28.374 28.738 0.043 0.000 0.902 189 Q HN 0.412 nan 8.270 nan 0.000 0.425 190 E N 0.490 120.734 120.200 0.073 0.000 2.072 190 E HA -0.251 4.099 4.350 0.001 0.000 0.191 190 E C 2.155 178.798 176.600 0.072 0.000 0.985 190 E CA 1.217 57.668 56.400 0.085 0.000 0.801 190 E CB 0.092 29.880 29.700 0.146 0.000 0.750 190 E HN 0.390 nan 8.360 nan 0.000 0.452 191 Q N 0.576 120.448 119.800 0.120 0.000 2.014 191 Q HA -0.186 4.155 4.340 0.001 0.000 0.207 191 Q C 2.138 178.186 176.000 0.080 0.000 0.993 191 Q CA 3.379 59.281 55.803 0.166 0.000 0.850 191 Q CB -0.911 27.927 28.738 0.167 0.000 0.916 191 Q HN 0.392 nan 8.270 nan 0.000 0.417 192 T N -2.174 112.413 114.554 0.055 0.000 2.821 192 T HA -0.122 4.228 4.350 0.001 0.000 0.267 192 T C 2.090 176.784 174.700 -0.009 0.000 1.046 192 T CA 1.456 63.576 62.100 0.033 0.000 1.139 192 T CB -0.892 67.997 68.868 0.035 0.000 0.871 192 T HN 0.279 nan 8.240 nan 0.000 0.454 193 S N 1.063 116.745 115.700 -0.030 0.000 2.353 193 S HA -0.033 4.437 4.470 0.001 0.000 0.222 193 S C 1.986 176.504 174.600 -0.138 0.000 1.035 193 S CA 1.330 59.493 58.200 -0.060 0.000 1.025 193 S CB -0.590 62.582 63.200 -0.048 0.000 0.902 193 S HN 0.561 nan 8.310 nan 0.000 0.440 194 L N -1.173 119.880 121.223 -0.283 0.000 2.068 194 L HA 0.054 4.394 4.340 0.001 0.000 0.204 194 L C 1.531 178.130 176.870 -0.451 0.000 1.076 194 L CA 1.067 55.575 54.840 -0.553 0.000 0.753 194 L CB -0.363 41.010 42.059 -1.142 0.000 0.910 194 L HN 0.394 nan 8.230 nan 0.000 0.439 195 Y N -2.178 118.141 120.300 0.031 0.000 2.531 195 Y HA 0.299 4.849 4.550 0.001 0.000 0.249 195 Y C 1.470 177.342 175.900 -0.047 0.000 1.168 195 Y CA -0.585 57.476 58.100 -0.065 0.000 1.226 195 Y CB 0.054 38.362 38.460 -0.254 0.000 1.177 195 Y HN -0.203 nan 8.280 nan 0.000 0.527 196 V N -1.693 118.274 119.914 0.088 0.000 0.532 196 V HA -0.475 3.645 4.120 0.001 0.000 0.092 196 V C 1.056 177.187 176.094 0.062 0.000 2.164 196 V CA 2.167 64.513 62.300 0.076 0.000 3.538 196 V CB -1.043 30.849 31.823 0.115 0.000 0.829 196 V HN 0.472 nan 8.190 nan 0.000 0.866 197 Q N 0.487 120.318 119.800 0.051 0.000 2.454 197 Q HA 0.524 4.865 4.340 0.001 0.000 0.247 197 Q C 1.297 177.322 176.000 0.043 0.000 1.028 197 Q CA 0.584 56.407 55.803 0.033 0.000 0.910 197 Q CB 0.521 29.262 28.738 0.003 0.000 1.276 197 Q HN 0.788 nan 8.270 nan 0.000 0.489 198 A N 1.221 124.062 122.820 0.036 0.000 2.067 198 A HA 0.029 4.349 4.320 0.001 0.000 0.217 198 A C 0.263 177.874 177.584 0.044 0.000 1.156 198 A CA 0.536 52.599 52.037 0.043 0.000 0.683 198 A CB 0.355 19.376 19.000 0.035 0.000 0.808 198 A HN 0.539 nan 8.150 nan 0.000 0.455 199 S N -0.776 114.939 115.700 0.024 0.000 2.733 199 S HA 0.560 5.030 4.470 0.001 0.000 0.294 199 S C 0.231 174.815 174.600 -0.026 0.000 1.149 199 S CA -0.450 57.757 58.200 0.013 0.000 1.034 199 S CB 1.489 64.695 63.200 0.010 0.000 1.015 199 S HN 0.594 nan 8.310 nan 0.000 0.486 200 G N 1.356 110.123 108.800 -0.054 0.000 2.588 200 G HA2 0.678 4.638 3.960 0.001 0.000 0.278 200 G HA3 0.678 4.638 3.960 0.001 0.000 0.278 200 G C -0.390 174.447 174.900 -0.104 0.000 1.307 200 G CA -0.568 44.446 45.100 -0.142 0.000 1.016 200 G HN 0.697 nan 8.290 nan 0.000 0.503 201 R N -1.622 118.801 120.500 -0.129 0.000 2.633 201 R HA 0.408 4.748 4.340 0.001 0.000 0.256 201 R C -2.264 173.966 176.300 -0.115 0.000 1.131 201 R CA -0.461 55.582 56.100 -0.094 0.000 0.994 201 R CB 1.677 31.936 30.300 -0.068 0.000 1.261 201 R HN 0.439 nan 8.270 nan 0.000 0.446 202 V N 3.067 122.910 119.914 -0.119 0.000 2.531 202 V HA 0.519 4.639 4.120 0.001 0.000 0.301 202 V C -0.573 175.401 176.094 -0.200 0.000 1.034 202 V CA -0.549 61.649 62.300 -0.170 0.000 0.865 202 V CB 2.190 33.917 31.823 -0.160 0.000 0.995 202 V HN 0.804 nan 8.190 nan 0.000 0.424 203 T N 4.349 118.767 114.554 -0.227 0.000 2.809 203 T HA 0.593 4.944 4.350 0.001 0.000 0.284 203 T C -0.582 173.928 174.700 -0.316 0.000 0.992 203 T CA -0.370 61.600 62.100 -0.217 0.000 0.957 203 T CB 1.584 70.374 68.868 -0.131 0.000 0.942 203 T HN 0.326 nan 8.240 nan 0.000 0.439 204 V N 3.849 123.530 119.914 -0.388 0.000 2.448 204 V HA 0.734 4.854 4.120 0.001 0.000 0.295 204 V C -0.262 175.710 176.094 -0.203 0.000 1.025 204 V CA -0.631 61.405 62.300 -0.439 0.000 0.859 204 V CB 1.775 33.086 31.823 -0.853 0.000 0.988 204 V HN 1.061 nan 8.190 nan 0.000 0.431 205 S N 2.453 118.062 115.700 -0.151 0.000 2.595 205 S HA 0.895 5.365 4.470 0.001 0.000 0.281 205 S C -0.290 174.277 174.600 -0.056 0.000 1.117 205 S CA -0.743 57.410 58.200 -0.080 0.000 0.873 205 S CB 2.302 65.459 63.200 -0.072 0.000 1.108 205 S HN 0.874 nan 8.310 nan 0.000 0.477 206 T N -1.359 113.180 114.554 -0.025 0.000 2.676 206 T HA 0.542 4.893 4.350 0.001 0.000 0.269 206 T C 0.656 175.350 174.700 -0.010 0.000 0.952 206 T CA -1.047 61.047 62.100 -0.010 0.000 1.040 206 T CB 1.067 69.948 68.868 0.021 0.000 1.352 206 T HN 0.450 nan 8.240 nan 0.000 0.554 207 R N -0.252 120.245 120.500 -0.005 0.000 2.115 207 R HA 0.142 4.483 4.340 0.001 0.000 0.226 207 R C 2.489 178.789 176.300 -0.001 0.000 1.100 207 R CA 0.845 56.941 56.100 -0.006 0.000 0.980 207 R CB -0.101 30.195 30.300 -0.006 0.000 0.875 207 R HN 0.515 nan 8.270 nan 0.000 0.445 208 R N 0.046 120.550 120.500 0.007 0.000 2.275 208 R HA 0.050 4.391 4.340 0.001 0.000 0.199 208 R C 0.449 176.754 176.300 0.008 0.000 0.989 208 R CA 0.637 56.744 56.100 0.012 0.000 1.016 208 R CB 0.418 30.732 30.300 0.023 0.000 0.918 208 R HN 0.129 nan 8.270 nan 0.000 0.473 209 S N -0.439 115.262 115.700 0.003 0.000 2.636 209 S HA 0.365 4.835 4.470 0.001 0.000 0.268 209 S C -1.625 172.967 174.600 -0.014 0.000 1.159 209 S CA -1.201 56.997 58.200 -0.003 0.000 0.815 209 S CB 1.904 65.104 63.200 -0.000 0.000 1.130 209 S HN 0.161 nan 8.310 nan 0.000 0.471 210 Q N -0.268 119.520 119.800 -0.019 0.000 2.482 210 Q HA 0.694 5.034 4.340 0.001 0.000 0.286 210 Q C -2.100 173.884 176.000 -0.026 0.000 1.007 210 Q CA -1.065 54.719 55.803 -0.032 0.000 0.801 210 Q CB 1.820 30.536 28.738 -0.037 0.000 1.455 210 Q HN 0.812 nan 8.270 nan 0.000 0.398 211 Q N 0.436 120.217 119.800 -0.031 0.000 2.284 211 Q HA 0.597 4.938 4.340 0.001 0.000 0.269 211 Q C -1.367 174.602 176.000 -0.052 0.000 1.026 211 Q CA -0.862 54.929 55.803 -0.020 0.000 0.831 211 Q CB 2.327 31.084 28.738 0.031 0.000 1.322 211 Q HN 0.633 nan 8.270 nan 0.000 0.419 212 T N 3.020 117.538 114.554 -0.060 0.000 2.812 212 T HA 0.612 4.962 4.350 0.001 0.000 0.282 212 T C -0.641 174.012 174.700 -0.078 0.000 0.990 212 T CA -0.390 61.664 62.100 -0.077 0.000 0.960 212 T CB 0.597 69.429 68.868 -0.061 0.000 0.948 212 T HN 0.426 nan 8.240 nan 0.000 0.438 213 I N 4.020 124.533 120.570 -0.095 0.000 2.474 213 I HA 0.541 4.712 4.170 0.001 0.000 0.294 213 I C -0.093 176.000 176.117 -0.041 0.000 1.005 213 I CA -0.957 60.288 61.300 -0.092 0.000 1.113 213 I CB 1.665 39.532 38.000 -0.222 0.000 1.289 213 I HN 0.590 nan 8.210 nan 0.000 0.436 214 I N 4.572 125.145 120.570 0.004 0.000 2.530 214 I HA 0.699 4.869 4.170 0.001 0.000 0.297 214 I C -2.529 173.637 176.117 0.081 0.000 1.011 214 I CA -2.034 59.275 61.300 0.014 0.000 1.107 214 I CB 1.773 39.780 38.000 0.012 0.000 1.285 214 I HN 0.307 nan 8.210 nan 0.000 0.436 215 P HA 0.205 nan 4.420 nan 0.000 0.274 215 P C -1.339 176.132 177.300 0.285 0.000 1.260 215 P CA -0.402 62.821 63.100 0.206 0.000 0.793 215 P CB 0.499 32.227 31.700 0.046 0.000 1.048 216 N N -0.282 118.684 118.700 0.443 0.000 2.519 216 N HA 0.388 5.129 4.740 0.001 0.000 0.286 216 N C -0.779 174.788 175.510 0.095 0.000 1.079 216 N CA -0.490 52.628 53.050 0.114 0.000 0.878 216 N CB 1.026 39.459 38.487 -0.090 0.000 1.375 216 N HN 0.272 nan 8.380 nan 0.000 0.514 217 I N 2.014 122.635 120.570 0.085 0.000 2.416 217 I HA 0.608 4.778 4.170 0.001 0.000 0.288 217 I C 0.980 177.126 176.117 0.050 0.000 1.051 217 I CA 0.161 61.510 61.300 0.081 0.000 1.375 217 I CB 0.756 38.808 38.000 0.086 0.000 1.407 217 I HN 0.631 nan 8.210 nan 0.000 0.516 218 G N 3.123 111.952 108.800 0.047 0.000 2.338 218 G HA2 0.274 4.235 3.960 0.001 0.000 0.295 218 G HA3 0.274 4.235 3.960 0.001 0.000 0.295 218 G C -1.528 173.397 174.900 0.042 0.000 1.461 218 G CA -0.743 44.378 45.100 0.036 0.000 0.817 218 G HN 0.389 nan 8.290 nan 0.000 0.556 219 S N 0.232 115.960 115.700 0.046 0.000 2.489 219 S HA 0.636 5.107 4.470 0.001 0.000 0.277 219 S C 0.458 175.087 174.600 0.048 0.000 1.230 219 S CA -0.396 57.841 58.200 0.061 0.000 1.053 219 S CB 1.237 64.480 63.200 0.071 0.000 0.955 219 S HN 0.581 nan 8.310 nan 0.000 0.488 220 R N 2.057 122.590 120.500 0.056 0.000 2.797 220 R HA 0.599 4.939 4.340 0.001 0.000 0.251 220 R C -2.683 173.664 176.300 0.079 0.000 1.107 220 R CA -1.936 54.190 56.100 0.043 0.000 1.084 220 R CB -0.140 30.175 30.300 0.026 0.000 1.205 220 R HN 0.327 nan 8.270 nan 0.000 0.515 221 P HA -0.015 nan 4.420 nan 0.000 0.275 221 P C -0.794 176.608 177.300 0.170 0.000 1.228 221 P CA -0.281 62.890 63.100 0.119 0.000 0.786 221 P CB 0.426 32.171 31.700 0.074 0.000 0.927 222 W N 4.405 125.696 121.300 -0.015 0.000 2.613 222 W HA 0.095 4.756 4.660 0.001 0.000 0.342 222 W C -1.351 175.152 176.519 -0.026 0.000 1.416 222 W CA 0.733 58.068 57.345 -0.017 0.000 1.335 222 W CB 0.196 29.647 29.460 -0.014 0.000 1.396 222 W HN 0.059 nan 8.180 nan 0.000 0.572 223 V N 8.201 128.029 119.914 -0.144 0.000 2.482 223 V HA 0.248 4.369 4.120 0.001 0.000 0.295 223 V C 0.527 176.444 176.094 -0.296 0.000 1.026 223 V CA -0.937 61.283 62.300 -0.133 0.000 0.856 223 V CB 1.581 33.349 31.823 -0.091 0.000 1.001 223 V HN 0.593 nan 8.190 nan 0.000 0.424 224 R N 3.791 124.152 120.500 -0.232 0.000 3.333 224 R HA -0.238 4.102 4.340 0.001 0.000 0.256 224 R C 1.266 177.290 176.300 -0.459 0.000 1.010 224 R CA 0.800 56.752 56.100 -0.248 0.000 0.680 224 R CB -1.366 28.828 30.300 -0.177 0.000 1.102 224 R HN 1.582 nan 8.270 nan 0.000 0.440 225 G N -1.077 107.182 108.800 -0.900 0.000 2.205 225 G HA2 -0.330 3.630 3.960 0.001 0.000 0.261 225 G HA3 -0.330 3.630 3.960 0.001 0.000 0.261 225 G C 0.151 174.137 174.900 -1.523 0.000 0.980 225 G CA 0.476 44.777 45.100 -1.332 0.000 0.632 225 G HN 0.296 nan 8.290 nan 0.000 0.533 226 L N 0.352 120.969 121.223 -1.009 0.000 2.334 226 L HA 0.707 5.048 4.340 0.001 0.000 0.276 226 L C 1.202 177.841 176.870 -0.385 0.000 1.014 226 L CA -0.040 54.434 54.840 -0.610 0.000 0.815 226 L CB 2.029 43.772 42.059 -0.527 0.000 1.268 226 L HN 0.090 nan 8.230 nan 0.000 0.428 227 S N 0.037 115.644 115.700 -0.155 0.000 2.554 227 S HA 0.245 4.715 4.470 0.001 0.000 0.226 227 S C 0.304 174.928 174.600 0.040 0.000 0.980 227 S CA -0.347 57.864 58.200 0.019 0.000 0.939 227 S CB 0.183 63.461 63.200 0.130 0.000 0.832 227 S HN 0.640 nan 8.310 nan 0.000 0.486 228 S N 1.006 116.735 115.700 0.047 0.000 2.681 228 S HA 0.786 5.256 4.470 0.001 0.000 0.299 228 S C -0.522 174.188 174.600 0.183 0.000 1.113 228 S CA -0.773 57.494 58.200 0.113 0.000 1.013 228 S CB 1.464 64.781 63.200 0.195 0.000 1.076 228 S HN 0.345 nan 8.310 nan 0.000 0.534 229 R N 0.479 121.089 120.500 0.184 0.000 2.836 229 R HA 0.651 4.991 4.340 0.001 0.000 0.269 229 R C -1.025 175.397 176.300 0.204 0.000 1.010 229 R CA -0.673 55.573 56.100 0.245 0.000 0.930 229 R CB 1.076 31.485 30.300 0.183 0.000 1.218 229 R HN 0.748 nan 8.270 nan 0.000 0.473 230 I N -1.718 118.965 120.570 0.189 0.000 2.530 230 I HA 0.654 4.825 4.170 0.001 0.000 0.297 230 I C -0.756 175.422 176.117 0.101 0.000 1.011 230 I CA -0.662 60.668 61.300 0.050 0.000 1.107 230 I CB 2.575 40.540 38.000 -0.058 0.000 1.285 230 I HN 0.270 nan 8.210 nan 0.000 0.436 231 S N 6.096 121.837 115.700 0.068 0.000 2.475 231 S HA 0.607 5.078 4.470 0.001 0.000 0.298 231 S C -0.168 174.340 174.600 -0.154 0.000 1.119 231 S CA -0.630 57.587 58.200 0.028 0.000 1.085 231 S CB 1.479 64.790 63.200 0.185 0.000 1.028 231 S HN 0.382 nan 8.310 nan 0.000 0.489 232 I N 2.918 123.282 120.570 -0.343 0.000 2.428 232 I HA 0.441 4.611 4.170 0.001 0.000 0.296 232 I C -0.630 174.993 176.117 -0.823 0.000 0.985 232 I CA -0.459 60.582 61.300 -0.432 0.000 1.260 232 I CB 0.533 38.340 38.000 -0.322 0.000 1.389 232 I HN 0.636 nan 8.210 nan 0.000 0.484 233 Y N 4.356 124.289 120.300 -0.612 0.000 2.609 233 Y HA 0.566 5.117 4.550 0.001 0.000 0.342 233 Y C -0.382 175.095 175.900 -0.704 0.000 1.058 233 Y CA -0.744 56.841 58.100 -0.859 0.000 1.055 233 Y CB 2.101 39.508 38.460 -1.754 0.000 1.292 233 Y HN 0.532 nan 8.280 nan 0.000 0.476 234 W N -0.016 121.087 121.300 -0.328 0.000 3.022 234 W HA 0.763 5.423 4.660 0.001 0.000 0.335 234 W C -2.000 174.630 176.519 0.185 0.000 1.133 234 W CA -1.126 56.176 57.345 -0.070 0.000 1.219 234 W CB 1.429 30.857 29.460 -0.055 0.000 1.409 234 W HN 0.424 nan 8.180 nan 0.000 0.507 235 T N 3.732 118.602 114.554 0.528 0.000 2.881 235 T HA 0.461 4.812 4.350 0.001 0.000 0.291 235 T C -0.326 174.685 174.700 0.519 0.000 0.990 235 T CA -0.479 61.874 62.100 0.422 0.000 0.976 235 T CB 1.619 70.782 68.868 0.491 0.000 0.970 235 T HN 0.295 nan 8.240 nan 0.000 0.438 236 I N 3.018 123.852 120.570 0.440 0.000 2.353 236 I HA 0.428 4.599 4.170 0.001 0.000 0.293 236 I C -0.345 175.950 176.117 0.297 0.000 0.992 236 I CA -0.850 60.687 61.300 0.394 0.000 1.268 236 I CB 1.465 39.686 38.000 0.369 0.000 1.387 236 I HN 0.252 nan 8.210 nan 0.000 0.478 237 V N 6.958 127.045 119.914 0.287 0.000 2.357 237 V HA 0.303 4.423 4.120 0.001 0.000 0.284 237 V C 0.231 176.395 176.094 0.118 0.000 1.018 237 V CA -1.012 61.412 62.300 0.207 0.000 0.841 237 V CB 1.235 33.230 31.823 0.286 0.000 0.991 237 V HN 0.575 nan 8.190 nan 0.000 0.437 238 K N 4.870 125.319 120.400 0.082 0.000 2.180 238 K HA 0.355 4.676 4.320 0.001 0.000 0.251 238 K C -2.544 174.053 176.600 -0.005 0.000 1.014 238 K CA -2.096 54.219 56.287 0.047 0.000 0.913 238 K CB 0.365 32.892 32.500 0.045 0.000 1.008 238 K HN 0.312 nan 8.250 nan 0.000 0.490 239 P HA 0.050 nan 4.420 nan 0.000 0.268 239 P C 0.610 177.874 177.300 -0.061 0.000 1.204 239 P CA 0.527 63.574 63.100 -0.089 0.000 0.768 239 P CB 0.461 32.105 31.700 -0.093 0.000 0.842 240 G N 1.366 110.120 108.800 -0.077 0.000 2.225 240 G HA2 -0.217 3.744 3.960 0.001 0.000 0.254 240 G HA3 -0.217 3.744 3.960 0.001 0.000 0.254 240 G C 0.365 175.241 174.900 -0.040 0.000 0.988 240 G CA 0.130 45.197 45.100 -0.055 0.000 0.625 240 G HN 0.577 nan 8.290 nan 0.000 0.527 241 D N -0.276 120.107 120.400 -0.030 0.000 2.478 241 D HA 0.634 5.275 4.640 0.001 0.000 0.269 241 D C 0.452 176.742 176.300 -0.016 0.000 1.232 241 D CA 0.115 54.107 54.000 -0.013 0.000 1.059 241 D CB 1.523 42.329 40.800 0.010 0.000 1.104 241 D HN 0.404 nan 8.370 nan 0.000 0.566 242 V N 1.218 121.124 119.914 -0.012 0.000 2.789 242 V HA 0.370 4.490 4.120 0.001 0.000 0.311 242 V C -0.482 175.598 176.094 -0.023 0.000 1.073 242 V CA -0.983 61.303 62.300 -0.023 0.000 0.921 242 V CB 1.824 33.627 31.823 -0.033 0.000 1.009 242 V HN 0.393 nan 8.190 nan 0.000 0.426 243 L N 4.292 125.489 121.223 -0.044 0.000 2.289 243 L HA 0.754 5.094 4.340 0.001 0.000 0.285 243 L C -0.596 176.222 176.870 -0.086 0.000 1.049 243 L CA 0.109 54.891 54.840 -0.097 0.000 0.804 243 L CB 1.608 43.514 42.059 -0.254 0.000 1.195 243 L HN 0.490 nan 8.230 nan 0.000 0.428 244 V N 6.895 126.751 119.914 -0.095 0.000 2.407 244 V HA 0.456 4.576 4.120 0.001 0.000 0.291 244 V C -0.118 175.902 176.094 -0.122 0.000 1.018 244 V CA -0.399 61.852 62.300 -0.081 0.000 0.842 244 V CB 1.591 33.375 31.823 -0.066 0.000 0.996 244 V HN 0.602 nan 8.190 nan 0.000 0.426 245 I N 5.472 125.984 120.570 -0.097 0.000 2.339 245 I HA 0.470 4.640 4.170 0.001 0.000 0.290 245 I C -0.111 175.971 176.117 -0.058 0.000 0.994 245 I CA -0.204 61.008 61.300 -0.146 0.000 1.191 245 I CB 1.355 39.291 38.000 -0.107 0.000 1.343 245 I HN 0.542 nan 8.210 nan 0.000 0.458 246 N N 4.858 123.499 118.700 -0.098 0.000 2.296 246 N HA 0.482 5.222 4.740 0.001 0.000 0.294 246 N C -1.680 173.799 175.510 -0.053 0.000 1.033 246 N CA -0.075 52.951 53.050 -0.039 0.000 0.839 246 N CB 2.300 40.758 38.487 -0.047 0.000 1.395 246 N HN 0.623 nan 8.380 nan 0.000 0.479 247 S N 1.985 117.692 115.700 0.011 0.000 2.537 247 S HA 0.327 4.798 4.470 0.001 0.000 0.271 247 S C -0.444 174.204 174.600 0.080 0.000 1.148 247 S CA -0.742 57.458 58.200 0.000 0.000 0.868 247 S CB 0.661 63.847 63.200 -0.023 0.000 1.115 247 S HN 0.697 nan 8.310 nan 0.000 0.461 248 N N 2.004 120.707 118.700 0.006 0.000 2.200 248 N HA 0.365 5.105 4.740 0.001 0.000 0.224 248 N C 0.345 175.668 175.510 -0.313 0.000 1.179 248 N CA -0.145 52.922 53.050 0.029 0.000 0.877 248 N CB 1.196 39.690 38.487 0.011 0.000 1.072 248 N HN 0.871 nan 8.380 nan 0.000 0.519 249 G N 0.503 109.012 108.800 -0.486 0.000 2.376 249 G HA2 0.187 4.148 3.960 0.001 0.000 0.302 249 G HA3 0.187 4.148 3.960 0.001 0.000 0.302 249 G C -0.774 173.687 174.900 -0.733 0.000 1.586 249 G CA -0.663 43.854 45.100 -0.971 0.000 0.907 249 G HN 0.055 nan 8.290 nan 0.000 0.655 250 N N -1.994 115.946 118.700 -1.267 0.000 2.878 250 N HA -0.160 4.581 4.740 0.001 0.000 0.247 250 N C 0.437 175.676 175.510 -0.452 0.000 1.021 250 N CA 1.031 53.416 53.050 -1.109 0.000 0.873 250 N CB -1.087 37.048 38.487 -0.588 0.000 1.128 250 N HN 0.697 nan 8.380 nan 0.000 0.571 251 L N 1.230 122.288 121.223 -0.275 0.000 2.416 251 L HA 0.205 4.545 4.340 0.001 0.000 0.272 251 L C -0.030 176.780 176.870 -0.101 0.000 1.161 251 L CA 0.031 54.785 54.840 -0.144 0.000 0.845 251 L CB 0.320 42.286 42.059 -0.155 0.000 1.119 251 L HN 0.076 nan 8.230 nan 0.000 0.464 252 I N 5.008 125.544 120.570 -0.055 0.000 2.371 252 I HA 0.265 4.436 4.170 0.001 0.000 0.282 252 I C 0.612 176.718 176.117 -0.018 0.000 1.031 252 I CA -0.350 60.934 61.300 -0.027 0.000 1.180 252 I CB 0.919 38.927 38.000 0.013 0.000 1.336 252 I HN 0.539 nan 8.210 nan 0.000 0.467 253 A N 10.056 132.768 122.820 -0.180 0.000 2.371 253 A HA 0.645 4.965 4.320 0.001 0.000 0.257 253 A C -2.254 175.314 177.584 -0.026 0.000 1.089 253 A CA -1.042 50.833 52.037 -0.270 0.000 0.794 253 A CB -0.134 18.379 19.000 -0.812 0.000 1.029 253 A HN 0.434 nan 8.150 nan 0.000 0.488 254 P HA 0.194 nan 4.420 nan 0.000 0.275 254 P C -0.357 177.112 177.300 0.281 0.000 1.227 254 P CA -0.155 63.087 63.100 0.236 0.000 0.781 254 P CB 0.750 32.673 31.700 0.372 0.000 0.906 255 R N 1.411 122.190 120.500 0.465 0.000 2.359 255 R HA 0.412 4.752 4.340 0.001 0.000 0.231 255 R C 1.104 177.797 176.300 0.655 0.000 0.913 255 R CA 0.022 56.458 56.100 0.560 0.000 1.075 255 R CB 0.159 30.746 30.300 0.479 0.000 1.087 255 R HN 0.741 nan 8.270 nan 0.000 0.515 256 G N 0.575 109.796 108.800 0.701 0.000 2.373 256 G HA2 0.003 3.964 3.960 0.001 0.000 0.250 256 G HA3 0.003 3.964 3.960 0.001 0.000 0.250 256 G C -1.884 173.117 174.900 0.169 0.000 1.304 256 G CA -0.801 44.480 45.100 0.301 0.000 0.948 256 G HN 0.189 nan 8.290 nan 0.000 0.474 257 Y N -1.216 118.776 120.300 -0.512 0.000 2.576 257 Y HA 0.855 5.405 4.550 0.001 0.000 0.346 257 Y C -0.956 174.734 175.900 -0.351 0.000 1.018 257 Y CA -2.036 55.803 58.100 -0.435 0.000 1.050 257 Y CB 1.309 39.383 38.460 -0.643 0.000 1.280 257 Y HN 0.447 nan 8.280 nan 0.000 0.474 258 F N 1.822 121.925 119.950 0.253 0.000 2.385 258 F HA 0.467 4.995 4.527 0.001 0.000 0.336 258 F C 0.308 176.247 175.800 0.231 0.000 1.100 258 F CA -0.723 57.410 58.000 0.222 0.000 1.116 258 F CB 1.438 40.557 39.000 0.199 0.000 1.166 258 F HN 0.336 nan 8.300 nan 0.000 0.511 259 K N 3.622 124.183 120.400 0.268 0.000 2.298 259 K HA 0.362 4.682 4.320 0.001 0.000 0.280 259 K C -0.406 176.249 176.600 0.091 0.000 1.032 259 K CA -0.206 56.161 56.287 0.133 0.000 0.958 259 K CB 0.845 33.270 32.500 -0.126 0.000 0.978 259 K HN 0.568 nan 8.250 nan 0.000 0.472 260 M N 2.899 122.546 119.600 0.079 0.000 2.264 260 M HA 0.305 4.785 4.480 0.001 0.000 0.352 260 M C 0.169 176.457 176.300 -0.021 0.000 1.173 260 M CA -0.200 55.122 55.300 0.037 0.000 1.075 260 M CB 1.409 34.053 32.600 0.073 0.000 1.621 260 M HN 0.415 nan 8.290 nan 0.000 0.457 261 R N 0.228 120.696 120.500 -0.054 0.000 2.902 261 R HA 0.659 5.000 4.340 0.001 0.000 0.258 261 R C -0.903 175.366 176.300 -0.051 0.000 1.071 261 R CA -0.757 55.302 56.100 -0.068 0.000 1.024 261 R CB 2.240 32.472 30.300 -0.113 0.000 1.184 261 R HN 0.512 nan 8.270 nan 0.000 0.492 262 T N 0.562 115.091 114.554 -0.041 0.000 2.864 262 T HA 0.542 4.892 4.350 0.001 0.000 0.299 262 T C -0.516 174.164 174.700 -0.032 0.000 1.011 262 T CA -0.604 61.479 62.100 -0.027 0.000 0.975 262 T CB 1.614 70.478 68.868 -0.008 0.000 0.962 262 T HN 0.795 nan 8.240 nan 0.000 0.448 263 G N 1.939 110.718 108.800 -0.035 0.000 2.976 263 G HA2 0.548 4.508 3.960 0.001 0.000 0.276 263 G HA3 0.548 4.508 3.960 0.001 0.000 0.276 263 G C -0.756 174.144 174.900 0.000 0.000 1.207 263 G CA -0.963 44.120 45.100 -0.027 0.000 0.803 263 G HN 0.566 nan 8.290 nan 0.000 0.572 264 K N -0.122 120.294 120.400 0.027 0.000 2.699 264 K HA 0.516 4.837 4.320 0.001 0.000 0.210 264 K C -0.083 176.621 176.600 0.173 0.000 1.076 264 K CA -0.206 56.128 56.287 0.078 0.000 1.109 264 K CB 0.801 33.342 32.500 0.069 0.000 0.862 264 K HN 0.178 nan 8.250 nan 0.000 0.470 265 S N 0.157 115.910 115.700 0.088 0.000 2.610 265 S HA 0.459 4.929 4.470 0.001 0.000 0.273 265 S C -0.375 174.333 174.600 0.179 0.000 1.274 265 S CA -0.754 57.507 58.200 0.102 0.000 1.023 265 S CB 1.593 64.728 63.200 -0.107 0.000 0.962 265 S HN 0.313 nan 8.310 nan 0.000 0.523 266 S N 0.121 115.936 115.700 0.190 0.000 2.688 266 S HA 0.704 5.174 4.470 0.001 0.000 0.275 266 S C -1.486 173.166 174.600 0.086 0.000 1.175 266 S CA -0.708 57.572 58.200 0.132 0.000 0.818 266 S CB 1.095 64.375 63.200 0.134 0.000 1.157 266 S HN 0.678 nan 8.310 nan 0.000 0.482 267 I N 1.802 122.374 120.570 0.003 0.000 2.785 267 I HA 0.707 4.878 4.170 0.001 0.000 0.302 267 I C -1.289 174.800 176.117 -0.046 0.000 1.069 267 I CA -0.839 60.429 61.300 -0.054 0.000 1.045 267 I CB 1.744 39.655 38.000 -0.148 0.000 1.236 267 I HN 0.755 nan 8.210 nan 0.000 0.429 268 M N 6.244 125.821 119.600 -0.039 0.000 2.322 268 M HA 0.500 4.981 4.480 0.001 0.000 0.286 268 M C -1.653 174.635 176.300 -0.019 0.000 1.111 268 M CA -0.617 54.666 55.300 -0.029 0.000 0.941 268 M CB 2.102 34.681 32.600 -0.034 0.000 1.671 268 M HN 0.545 nan 8.290 nan 0.000 0.470 269 R N 2.491 122.982 120.500 -0.014 0.000 2.265 269 R HA 0.628 4.968 4.340 0.001 0.000 0.314 269 R C -0.777 175.518 176.300 -0.009 0.000 1.053 269 R CA -0.312 55.782 56.100 -0.009 0.000 0.931 269 R CB 1.527 31.822 30.300 -0.008 0.000 1.024 269 R HN 0.648 nan 8.270 nan 0.000 0.457 270 S N 0.799 116.494 115.700 -0.009 0.000 2.556 270 S HA 0.146 4.616 4.470 0.001 0.000 0.280 270 S C -1.076 173.520 174.600 -0.005 0.000 1.141 270 S CA -0.840 57.356 58.200 -0.006 0.000 0.883 270 S CB 1.392 64.587 63.200 -0.008 0.000 1.103 270 S HN 0.636 nan 8.310 nan 0.000 0.453 271 D N 1.979 122.379 120.400 0.000 0.000 2.395 271 D HA 0.282 4.922 4.640 0.001 0.000 0.213 271 D C 0.690 176.992 176.300 0.003 0.000 1.110 271 D CA 0.117 54.118 54.000 0.003 0.000 0.835 271 D CB 0.942 41.746 40.800 0.007 0.000 0.965 271 D HN 0.678 nan 8.370 nan 0.000 0.505 272 A N 2.845 125.666 122.820 0.003 0.000 2.511 272 A HA 0.267 4.587 4.320 0.001 0.000 0.242 272 A C -2.062 175.524 177.584 0.003 0.000 1.069 272 A CA -0.734 51.307 52.037 0.006 0.000 0.763 272 A CB -0.036 18.971 19.000 0.011 0.000 1.001 272 A HN -0.053 nan 8.150 nan 0.000 0.498 273 P HA 0.169 nan 4.420 nan 0.000 0.268 273 P C -0.530 176.772 177.300 0.004 0.000 1.205 273 P CA 0.294 63.397 63.100 0.004 0.000 0.771 273 P CB 0.537 32.241 31.700 0.007 0.000 0.858 274 I N 2.528 123.098 120.570 -0.001 0.000 2.428 274 I HA 0.239 4.409 4.170 0.001 0.000 0.289 274 I C 0.785 176.905 176.117 0.006 0.000 1.019 274 I CA 0.361 61.662 61.300 0.002 0.000 1.351 274 I CB 0.732 38.728 38.000 -0.007 0.000 1.412 274 I HN 0.354 nan 8.210 nan 0.000 0.513 275 D N 3.090 123.496 120.400 0.011 0.000 2.570 275 D HA 0.334 4.975 4.640 0.001 0.000 0.244 275 D C -1.125 175.182 176.300 0.012 0.000 1.178 275 D CA -0.390 53.617 54.000 0.011 0.000 0.881 275 D CB 2.041 42.848 40.800 0.012 0.000 1.453 275 D HN 0.309 nan 8.370 nan 0.000 0.447 276 T N 1.412 115.972 114.554 0.010 0.000 2.727 276 T HA 0.602 4.953 4.350 0.001 0.000 0.298 276 T C -0.256 174.449 174.700 0.010 0.000 0.942 276 T CA -0.209 61.897 62.100 0.009 0.000 0.997 276 T CB -0.778 68.094 68.868 0.006 0.000 0.917 276 T HN 0.607 nan 8.240 nan 0.000 0.487 277 c N 2.150 120.757 118.600 0.011 0.000 3.176 277 c HA 0.700 5.270 4.570 0.001 0.000 0.343 277 c C -1.196 172.899 174.090 0.010 0.000 1.332 277 c CA -1.539 54.797 56.329 0.010 0.000 1.200 277 c CB 0.272 42.790 42.510 0.013 0.000 1.440 277 c HN 0.980 nan 8.230 nan 0.000 0.458 278 I N 1.662 122.236 120.570 0.005 0.000 2.436 278 I HA 0.739 4.910 4.170 0.001 0.000 0.289 278 I C -0.493 175.626 176.117 0.003 0.000 1.010 278 I CA 0.275 61.573 61.300 -0.002 0.000 1.098 278 I CB 1.475 39.467 38.000 -0.013 0.000 1.266 278 I HN 1.054 nan 8.210 nan 0.000 0.434 279 S N 4.803 120.508 115.700 0.009 0.000 2.562 279 S HA 0.352 4.823 4.470 0.001 0.000 0.274 279 S C 0.065 174.688 174.600 0.038 0.000 1.160 279 S CA -0.593 57.622 58.200 0.026 0.000 0.933 279 S CB 1.627 64.855 63.200 0.046 0.000 1.100 279 S HN 0.832 nan 8.310 nan 0.000 0.468 280 E N 1.344 121.567 120.200 0.037 0.000 2.318 280 E HA 0.076 4.427 4.350 0.001 0.000 0.193 280 E C 0.404 177.116 176.600 0.186 0.000 0.998 280 E CA 0.251 56.694 56.400 0.072 0.000 0.859 280 E CB 0.463 30.181 29.700 0.029 0.000 0.812 280 E HN 0.505 nan 8.360 nan 0.000 0.492 281 c N 1.668 120.343 118.600 0.125 0.000 2.295 281 c HA 0.527 5.097 4.570 0.001 0.000 0.331 281 c C -0.249 173.924 174.090 0.138 0.000 1.280 281 c CA -0.606 55.794 56.329 0.118 0.000 1.746 281 c CB -0.889 41.666 42.510 0.074 0.000 2.328 281 c HN 0.143 nan 8.230 nan 0.000 0.521 282 I N 6.068 126.737 120.570 0.165 0.000 2.465 282 I HA 0.477 4.647 4.170 0.001 0.000 0.291 282 I C 0.546 176.733 176.117 0.116 0.000 1.014 282 I CA 0.098 61.488 61.300 0.149 0.000 1.093 282 I CB 2.401 40.515 38.000 0.190 0.000 1.267 282 I HN 0.800 nan 8.210 nan 0.000 0.431 283 T N 2.013 116.617 114.554 0.083 0.000 2.926 283 T HA 0.481 4.832 4.350 0.001 0.000 0.289 283 T C -2.213 172.513 174.700 0.044 0.000 1.054 283 T CA -2.031 60.106 62.100 0.062 0.000 1.015 283 T CB 2.043 70.947 68.868 0.059 0.000 1.167 283 T HN 0.309 nan 8.240 nan 0.000 0.526 284 P HA -0.001 nan 4.420 nan 0.000 0.228 284 P C 0.412 177.723 177.300 0.018 0.000 1.151 284 P CA 0.748 63.858 63.100 0.015 0.000 0.770 284 P CB -0.186 31.516 31.700 0.004 0.000 0.786 285 N N -0.351 118.365 118.700 0.026 0.000 2.398 285 N HA 0.243 4.984 4.740 0.001 0.000 0.188 285 N C 1.040 176.569 175.510 0.031 0.000 1.122 285 N CA 0.905 53.972 53.050 0.028 0.000 0.866 285 N CB 0.139 38.647 38.487 0.035 0.000 0.970 285 N HN 0.180 nan 8.380 nan 0.000 0.462 286 G N -1.248 107.573 108.800 0.035 0.000 2.408 286 G HA2 -0.087 3.873 3.960 0.001 0.000 0.682 286 G HA3 -0.087 3.873 3.960 0.001 0.000 0.682 286 G C -0.957 173.974 174.900 0.051 0.000 1.303 286 G CA -0.902 44.221 45.100 0.038 0.000 0.966 286 G HN 0.033 nan 8.290 nan 0.000 0.560 287 S N -0.528 115.204 115.700 0.054 0.000 2.601 287 S HA 0.749 5.220 4.470 0.001 0.000 0.271 287 S C 0.605 175.238 174.600 0.055 0.000 1.305 287 S CA 0.275 58.513 58.200 0.064 0.000 1.022 287 S CB 0.715 63.955 63.200 0.067 0.000 0.940 287 S HN 1.269 nan 8.310 nan 0.000 0.525 288 I N -0.515 120.091 120.570 0.059 0.000 2.828 288 I HA 0.646 4.816 4.170 0.001 0.000 0.302 288 I C -2.911 173.233 176.117 0.045 0.000 1.101 288 I CA -3.015 58.316 61.300 0.052 0.000 1.031 288 I CB 2.507 40.543 38.000 0.060 0.000 1.231 288 I HN 0.328 nan 8.210 nan 0.000 0.427 289 P HA 0.154 nan 4.420 nan 0.000 0.282 289 P C -0.705 176.607 177.300 0.020 0.000 1.262 289 P CA -0.267 62.848 63.100 0.025 0.000 0.773 289 P CB 0.728 32.439 31.700 0.019 0.000 0.879 290 N N 1.681 120.389 118.700 0.014 0.000 2.410 290 N HA -0.069 4.672 4.740 0.001 0.000 0.231 290 N C 0.204 175.705 175.510 -0.015 0.000 1.172 290 N CA -0.146 52.904 53.050 0.001 0.000 0.849 290 N CB -0.850 37.637 38.487 0.001 0.000 1.116 290 N HN 0.324 nan 8.380 nan 0.000 0.485 291 D N -0.168 120.226 120.400 -0.011 0.000 2.123 291 D HA -0.092 4.549 4.640 0.001 0.000 0.200 291 D C 0.117 176.396 176.300 -0.034 0.000 0.976 291 D CA 0.976 54.964 54.000 -0.019 0.000 0.831 291 D CB -0.013 40.782 40.800 -0.009 0.000 0.974 291 D HN 0.168 nan 8.370 nan 0.000 0.469 292 K N 0.833 121.216 120.400 -0.028 0.000 2.202 292 K HA 0.149 4.469 4.320 0.001 0.000 0.264 292 K C -1.573 174.958 176.600 -0.115 0.000 1.010 292 K CA -1.433 54.827 56.287 -0.045 0.000 0.940 292 K CB 1.043 33.542 32.500 -0.002 0.000 0.983 292 K HN 0.010 nan 8.250 nan 0.000 0.475 293 P HA -0.095 nan 4.420 nan 0.000 0.222 293 P C -0.405 176.494 177.300 -0.668 0.000 1.153 293 P CA 1.235 64.015 63.100 -0.533 0.000 0.798 293 P CB 0.328 31.555 31.700 -0.790 0.000 0.796 294 F N -0.330 119.617 119.950 -0.006 0.000 2.611 294 F HA 0.480 5.007 4.527 0.001 0.000 0.324 294 F C 0.283 176.073 175.800 -0.016 0.000 1.061 294 F CA -1.021 56.969 58.000 -0.017 0.000 0.954 294 F CB 1.818 40.793 39.000 -0.041 0.000 1.301 294 F HN -0.259 nan 8.300 nan 0.000 0.482 295 Q N -0.015 119.893 119.800 0.179 0.000 2.511 295 Q HA 0.375 4.715 4.340 0.001 0.000 0.289 295 Q C -1.450 174.560 176.000 0.017 0.000 1.021 295 Q CA -0.920 54.947 55.803 0.106 0.000 0.785 295 Q CB 2.079 30.896 28.738 0.133 0.000 1.472 295 Q HN 0.621 nan 8.270 nan 0.000 0.411 296 N N 0.520 119.240 118.700 0.034 0.000 2.232 296 N HA 0.095 4.836 4.740 0.001 0.000 0.240 296 N C -0.161 175.467 175.510 0.197 0.000 1.307 296 N CA 0.215 53.251 53.050 -0.023 0.000 0.859 296 N CB 0.922 39.356 38.487 -0.088 0.000 1.260 296 N HN 0.418 nan 8.380 nan 0.000 0.501 297 V N 0.795 120.835 119.914 0.210 0.000 2.283 297 V HA 0.047 4.167 4.120 0.001 0.000 0.243 297 V C 0.795 177.001 176.094 0.188 0.000 1.039 297 V CA 1.263 63.663 62.300 0.167 0.000 1.016 297 V CB -0.279 31.615 31.823 0.118 0.000 0.650 297 V HN 0.414 nan 8.190 nan 0.000 0.449 298 N N -1.174 117.644 118.700 0.197 0.000 2.636 298 N HA 0.129 4.870 4.740 0.001 0.000 0.261 298 N C 0.218 175.585 175.510 -0.238 0.000 1.195 298 N CA -0.297 52.748 53.050 -0.008 0.000 0.902 298 N CB 1.806 40.288 38.487 -0.008 0.000 1.627 298 N HN 0.244 nan 8.380 nan 0.000 0.491 299 K N 1.049 121.066 120.400 -0.639 0.000 2.418 299 K HA 0.227 4.548 4.320 0.001 0.000 0.195 299 K C 0.219 176.674 176.600 -0.243 0.000 1.035 299 K CA 0.505 56.372 56.287 -0.701 0.000 1.003 299 K CB 0.242 32.282 32.500 -0.768 0.000 0.793 299 K HN 0.402 nan 8.250 nan 0.000 0.494 300 I N 2.896 123.378 120.570 -0.147 0.000 2.342 300 I HA 0.120 4.291 4.170 0.001 0.000 0.291 300 I C -0.254 175.861 176.117 -0.003 0.000 1.010 300 I CA -0.344 60.923 61.300 -0.055 0.000 1.308 300 I CB 1.674 39.648 38.000 -0.043 0.000 1.400 300 I HN 0.225 nan 8.210 nan 0.000 0.488 301 T N 2.294 116.867 114.554 0.032 0.000 2.853 301 T HA 0.510 4.860 4.350 0.001 0.000 0.311 301 T C -1.291 173.476 174.700 0.111 0.000 1.307 301 T CA -0.892 61.249 62.100 0.067 0.000 1.019 301 T CB 1.763 70.663 68.868 0.053 0.000 1.264 301 T HN 0.417 nan 8.240 nan 0.000 0.497 302 Y N 0.145 120.438 120.300 -0.012 0.000 2.470 302 Y HA 0.607 5.158 4.550 0.001 0.000 0.341 302 Y C 0.304 176.173 175.900 -0.052 0.000 1.021 302 Y CA 0.896 58.964 58.100 -0.053 0.000 1.025 302 Y CB 1.431 39.839 38.460 -0.087 0.000 1.266 302 Y HN 1.592 nan 8.280 nan 0.000 0.448 303 G N 2.379 110.740 108.800 -0.732 0.000 2.548 303 G HA2 0.176 4.136 3.960 0.001 0.000 0.208 303 G HA3 0.176 4.136 3.960 0.001 0.000 0.208 303 G C -0.996 173.832 174.900 -0.119 0.000 1.308 303 G CA -0.509 44.375 45.100 -0.361 0.000 0.924 303 G HN 1.469 nan 8.290 nan 0.000 0.540 304 A N -0.475 122.340 122.820 -0.007 0.000 2.666 304 A HA 0.561 4.881 4.320 0.001 0.000 0.301 304 A C 0.634 178.221 177.584 0.004 0.000 1.470 304 A CA 0.846 52.877 52.037 -0.010 0.000 1.159 304 A CB -0.998 18.003 19.000 0.001 0.000 1.116 304 A HN 1.595 nan 8.150 nan 0.000 0.548 305 c N 2.503 121.103 118.600 0.000 0.000 2.595 305 c HA 0.686 5.256 4.570 0.001 0.000 0.338 305 c C -2.117 171.983 174.090 0.016 0.000 1.219 305 c CA -0.933 55.410 56.329 0.022 0.000 1.811 305 c CB 1.460 43.995 42.510 0.041 0.000 2.313 305 c HN 0.684 nan 8.230 nan 0.000 0.499 306 P HA 0.216 nan 4.420 nan 0.000 0.274 306 P C -0.914 176.434 177.300 0.079 0.000 1.246 306 P CA -0.241 62.865 63.100 0.010 0.000 0.795 306 P CB 0.387 32.099 31.700 0.019 0.000 1.006 307 K N 1.340 121.805 120.400 0.107 0.000 2.276 307 K HA 0.145 4.465 4.320 0.001 0.000 0.283 307 K C -0.214 176.559 176.600 0.289 0.000 1.044 307 K CA -0.332 56.087 56.287 0.219 0.000 0.944 307 K CB 0.250 32.922 32.500 0.288 0.000 1.012 307 K HN 0.468 nan 8.250 nan 0.000 0.472 308 Y N 2.736 123.112 120.300 0.128 0.000 2.610 308 Y HA 0.084 4.634 4.550 0.001 0.000 0.332 308 Y C -0.220 175.725 175.900 0.076 0.000 1.201 308 Y CA 0.253 58.410 58.100 0.094 0.000 1.465 308 Y CB 0.607 39.101 38.460 0.058 0.000 1.283 308 Y HN 0.264 nan 8.280 nan 0.000 0.563 309 V N 6.738 126.238 119.914 -0.689 0.000 3.078 309 V HA 0.208 4.328 4.120 0.001 0.000 0.311 309 V C 0.169 175.837 176.094 -0.709 0.000 1.138 309 V CA -0.957 61.040 62.300 -0.505 0.000 1.007 309 V CB 2.441 34.055 31.823 -0.348 0.000 1.045 309 V HN 0.879 nan 8.190 nan 0.000 0.432 310 K N 0.690 120.867 120.400 -0.373 0.000 2.116 310 K HA 0.056 4.377 4.320 0.001 0.000 0.203 310 K C 0.213 176.692 176.600 -0.201 0.000 1.052 310 K CA 0.554 56.697 56.287 -0.241 0.000 0.952 310 K CB 0.036 32.473 32.500 -0.104 0.000 0.729 310 K HN 0.589 nan 8.250 nan 0.000 0.446 311 Q N 1.492 121.174 119.800 -0.198 0.000 2.315 311 Q HA -0.054 4.286 4.340 0.001 0.000 0.289 311 Q C 0.651 176.578 176.000 -0.121 0.000 1.044 311 Q CA 0.209 55.926 55.803 -0.142 0.000 0.920 311 Q CB 0.392 29.040 28.738 -0.150 0.000 1.214 311 Q HN 0.289 nan 8.270 nan 0.000 0.392 312 N N 0.483 119.139 118.700 -0.073 0.000 2.299 312 N HA -0.014 4.726 4.740 0.001 0.000 0.187 312 N C -0.377 175.117 175.510 -0.028 0.000 1.099 312 N CA 0.166 53.188 53.050 -0.046 0.000 0.867 312 N CB 0.860 39.333 38.487 -0.023 0.000 0.974 312 N HN 0.436 nan 8.380 nan 0.000 0.477 313 T N 0.212 114.747 114.554 -0.032 0.000 2.993 313 T HA 0.535 4.885 4.350 0.001 0.000 0.312 313 T C -2.320 172.367 174.700 -0.022 0.000 1.115 313 T CA -0.603 61.487 62.100 -0.015 0.000 1.027 313 T CB 1.002 69.865 68.868 -0.009 0.000 1.116 313 T HN -0.036 nan 8.240 nan 0.000 0.464 314 L N 4.525 125.747 121.223 -0.003 0.000 2.568 314 L HA 0.512 4.852 4.340 0.001 0.000 0.262 314 L C -0.529 176.356 176.870 0.024 0.000 0.980 314 L CA -0.364 54.475 54.840 -0.002 0.000 0.882 314 L CB 1.612 43.663 42.059 -0.014 0.000 1.198 314 L HN 0.658 nan 8.230 nan 0.000 0.425 315 K N 3.363 123.771 120.400 0.014 0.000 2.227 315 K HA 0.503 4.824 4.320 0.001 0.000 0.280 315 K C -0.773 175.841 176.600 0.022 0.000 1.041 315 K CA -0.838 55.461 56.287 0.019 0.000 0.905 315 K CB 1.966 34.472 32.500 0.011 0.000 1.068 315 K HN 0.268 nan 8.250 nan 0.000 0.470 316 L N 3.132 124.372 121.223 0.029 0.000 2.257 316 L HA 0.289 4.629 4.340 0.001 0.000 0.290 316 L C -0.417 176.465 176.870 0.020 0.000 1.044 316 L CA -0.019 54.838 54.840 0.028 0.000 0.810 316 L CB 0.901 42.981 42.059 0.035 0.000 1.193 316 L HN 0.739 nan 8.230 nan 0.000 0.425 317 A N 3.062 125.892 122.820 0.016 0.000 2.492 317 A HA 0.426 4.747 4.320 0.001 0.000 0.254 317 A C 0.765 178.358 177.584 0.016 0.000 1.091 317 A CA 0.432 52.478 52.037 0.014 0.000 0.768 317 A CB -0.268 18.738 19.000 0.009 0.000 1.028 317 A HN 0.846 nan 8.150 nan 0.000 0.498 318 T N 0.121 114.687 114.554 0.019 0.000 3.266 318 T HA 0.569 4.919 4.350 0.001 0.000 0.278 318 T C 0.377 175.095 174.700 0.031 0.000 1.010 318 T CA 0.169 62.282 62.100 0.021 0.000 0.909 318 T CB -0.033 68.847 68.868 0.021 0.000 1.122 318 T HN 1.423 nan 8.240 nan 0.000 0.536 319 G N 1.485 110.305 108.800 0.033 0.000 2.608 319 G HA2 0.575 4.536 3.960 0.001 0.000 0.291 319 G HA3 0.575 4.536 3.960 0.001 0.000 0.291 319 G C -0.522 174.402 174.900 0.041 0.000 1.425 319 G CA -1.216 43.917 45.100 0.055 0.000 0.787 319 G HN 0.471 nan 8.290 nan 0.000 0.484 320 M N -0.045 119.591 119.600 0.061 0.000 1.878 320 M HA 0.561 5.041 4.480 0.001 0.000 0.236 320 M C 0.554 176.850 176.300 -0.007 0.000 1.315 320 M CA -0.312 54.996 55.300 0.015 0.000 0.986 320 M CB 0.501 33.104 32.600 0.004 0.000 1.324 320 M HN 0.283 nan 8.290 nan 0.000 0.474 321 R N 1.720 122.195 120.500 -0.042 0.000 2.623 321 R HA 0.072 4.412 4.340 0.001 0.000 0.271 321 R C -0.762 175.525 176.300 -0.021 0.000 1.043 321 R CA 0.087 56.166 56.100 -0.035 0.000 1.083 321 R CB -0.108 30.164 30.300 -0.048 0.000 0.974 321 R HN 0.655 nan 8.270 nan 0.000 0.436 322 N N 1.830 120.523 118.700 -0.012 0.000 2.439 322 N HA 0.116 4.857 4.740 0.001 0.000 0.249 322 N C -1.282 174.241 175.510 0.022 0.000 1.003 322 N CA -0.239 52.805 53.050 -0.010 0.000 0.942 322 N CB 0.987 39.457 38.487 -0.029 0.000 1.115 322 N HN 0.189 nan 8.380 nan 0.000 0.505 323 V N 6.119 126.076 119.914 0.071 0.000 2.266 323 V HA 0.345 4.465 4.120 0.001 0.000 0.266 323 V C -1.737 174.383 176.094 0.043 0.000 1.036 323 V CA -1.268 61.075 62.300 0.072 0.000 0.828 323 V CB 0.370 32.273 31.823 0.133 0.000 1.081 323 V HN 0.658 nan 8.190 nan 0.000 0.449 324 P HA 0.192 nan 4.420 nan 0.000 0.271 324 P C 0.732 178.026 177.300 -0.009 0.000 1.233 324 P CA -0.095 63.000 63.100 -0.008 0.000 0.789 324 P CB 1.550 33.243 31.700 -0.013 0.000 0.951 325 E N 0.627 120.817 120.200 -0.017 0.000 2.153 325 E HA -0.143 4.207 4.350 0.001 0.000 0.194 325 E C 0.343 176.937 176.600 -0.010 0.000 0.988 325 E CA 1.424 57.814 56.400 -0.017 0.000 0.811 325 E CB -0.011 29.678 29.700 -0.019 0.000 0.746 325 E HN 0.578 nan 8.360 nan 0.000 0.466 326 K N 0.667 121.061 120.400 -0.009 0.000 2.615 326 K HA 0.299 4.619 4.320 0.001 0.000 0.249 326 K C -0.885 175.712 176.600 -0.005 0.000 0.977 326 K CA -0.791 55.492 56.287 -0.006 0.000 0.833 326 K CB 1.514 34.010 32.500 -0.006 0.000 1.208 326 K HN -0.265 nan 8.250 nan 0.000 0.443 327 Q N 1.887 121.685 119.800 -0.003 0.000 2.235 327 Q HA 0.381 4.721 4.340 0.001 0.000 0.250 327 Q C -0.575 175.423 176.000 -0.002 0.000 0.909 327 Q CA -0.245 55.557 55.803 -0.002 0.000 0.910 327 Q CB 1.499 30.236 28.738 -0.001 0.000 1.223 327 Q HN 0.719 nan 8.270 nan 0.000 0.432 328 T N 0.000 114.552 114.554 -0.003 0.000 3.816 328 T HA 0.000 4.350 4.350 0.001 0.000 0.228 328 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 328 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658