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 1we3_1_F DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKPEKKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.544 177.584 -0.067 0.000 1.274 3 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 3 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 4 K N 0.317 120.684 120.400 -0.055 0.000 2.106 4 K HA 0.683 5.004 4.320 0.000 0.000 0.246 4 K C -0.816 175.752 176.600 -0.053 0.000 0.987 4 K CA -0.291 55.955 56.287 -0.067 0.000 0.904 4 K CB 2.011 34.478 32.500 -0.055 0.000 1.071 4 K HN 0.585 nan 8.250 nan 0.000 0.453 5 I N 1.267 121.800 120.570 -0.062 0.000 2.534 5 I HA 0.295 4.466 4.170 0.000 0.000 0.288 5 I C -1.533 174.556 176.117 -0.048 0.000 1.077 5 I CA -0.889 60.389 61.300 -0.037 0.000 1.051 5 I CB 1.123 39.100 38.000 -0.038 0.000 1.234 5 I HN 0.382 nan 8.210 nan 0.000 0.425 6 L N 8.103 129.315 121.223 -0.018 0.000 2.277 6 L HA 0.500 4.840 4.340 0.000 0.000 0.284 6 L C -0.664 176.179 176.870 -0.046 0.000 1.028 6 L CA -0.793 53.994 54.840 -0.089 0.000 0.835 6 L CB 1.428 43.477 42.059 -0.016 0.000 1.215 6 L HN 0.350 nan 8.230 nan 0.000 0.425 7 V N 3.754 123.570 119.914 -0.162 0.000 2.435 7 V HA 0.478 4.599 4.120 0.000 0.000 0.290 7 V C -0.128 175.874 176.094 -0.154 0.000 1.030 7 V CA -0.296 61.983 62.300 -0.034 0.000 0.881 7 V CB 1.445 33.254 31.823 -0.022 0.000 0.983 7 V HN 0.378 nan 8.190 nan 0.000 0.445 8 F N 0.727 120.678 119.950 0.002 0.000 2.671 8 F HA 0.538 5.065 4.527 -0.000 0.000 0.373 8 F C 1.033 176.834 175.800 0.003 0.000 1.122 8 F CA -0.670 57.331 58.000 0.002 0.000 1.082 8 F CB 0.266 39.266 39.000 0.001 0.000 1.399 8 F HN 0.528 nan 8.300 nan 0.000 0.509 9 D N 0.341 120.892 120.400 0.251 0.000 3.386 9 D HA -0.259 4.381 4.640 0.000 0.000 0.179 9 D C 1.502 177.850 176.300 0.081 0.000 1.267 9 D CA 1.593 55.671 54.000 0.130 0.000 0.931 9 D CB -0.068 40.793 40.800 0.101 0.000 0.533 9 D HN 0.603 nan 8.370 nan 0.000 0.543 10 E N -0.141 120.095 120.200 0.059 0.000 2.171 10 E HA -0.194 4.156 4.350 0.000 0.000 0.197 10 E C 1.928 178.553 176.600 0.041 0.000 0.997 10 E CA 1.422 57.846 56.400 0.041 0.000 0.810 10 E CB -0.457 29.262 29.700 0.032 0.000 0.738 10 E HN 0.458 nan 8.360 nan 0.000 0.467 11 A N 1.600 124.452 122.820 0.053 0.000 1.865 11 A HA -0.177 4.143 4.320 0.000 0.000 0.217 11 A C 2.463 180.070 177.584 0.038 0.000 1.191 11 A CA 2.470 54.536 52.037 0.049 0.000 0.623 11 A CB -0.719 18.322 19.000 0.068 0.000 0.826 11 A HN 0.307 nan 8.150 nan 0.000 0.444 12 A N -0.267 122.577 122.820 0.040 0.000 1.845 12 A HA -0.160 4.160 4.320 0.000 0.000 0.215 12 A C 2.235 179.826 177.584 0.011 0.000 1.195 12 A CA 1.564 53.610 52.037 0.015 0.000 0.616 12 A CB -0.557 18.440 19.000 -0.006 0.000 0.832 12 A HN 0.558 nan 8.150 nan 0.000 0.443 13 R N -1.057 119.453 120.500 0.017 0.000 2.091 13 R HA -0.129 4.211 4.340 0.000 0.000 0.238 13 R C 2.362 178.670 176.300 0.012 0.000 1.136 13 R CA 1.379 57.487 56.100 0.013 0.000 0.959 13 R CB -0.364 29.946 30.300 0.017 0.000 0.856 13 R HN 0.291 nan 8.270 nan 0.000 0.437 14 R N 0.756 121.265 120.500 0.016 0.000 2.080 14 R HA -0.056 4.284 4.340 0.000 0.000 0.236 14 R C 2.284 178.590 176.300 0.011 0.000 1.137 14 R CA 1.694 57.802 56.100 0.013 0.000 0.943 14 R CB -1.184 29.126 30.300 0.016 0.000 0.846 14 R HN 0.285 nan 8.270 nan 0.000 0.431 15 A N 1.460 124.287 122.820 0.013 0.000 1.859 15 A HA -0.173 4.147 4.320 0.000 0.000 0.217 15 A C 2.464 180.052 177.584 0.007 0.000 1.198 15 A CA 1.641 53.685 52.037 0.011 0.000 0.629 15 A CB -0.875 18.133 19.000 0.014 0.000 0.830 15 A HN 0.233 nan 8.150 nan 0.000 0.446 16 L N -0.938 120.289 121.223 0.006 0.000 1.990 16 L HA -0.289 4.051 4.340 0.000 0.000 0.213 16 L C 2.752 179.624 176.870 0.003 0.000 1.072 16 L CA 2.196 57.038 54.840 0.003 0.000 0.755 16 L CB -0.700 41.359 42.059 0.001 0.000 0.889 16 L HN 0.671 nan 8.230 nan 0.000 0.432 17 E N 0.272 120.475 120.200 0.004 0.000 2.085 17 E HA -0.264 4.086 4.350 0.000 0.000 0.194 17 E C 2.334 178.936 176.600 0.003 0.000 0.994 17 E CA 1.255 57.657 56.400 0.004 0.000 0.801 17 E CB 0.055 29.758 29.700 0.006 0.000 0.743 17 E HN 0.327 nan 8.360 nan 0.000 0.453 18 R N -0.464 120.037 120.500 0.003 0.000 2.083 18 R HA -0.126 4.214 4.340 0.000 0.000 0.237 18 R C 2.512 178.811 176.300 -0.002 0.000 1.137 18 R CA 1.347 57.447 56.100 0.001 0.000 0.951 18 R CB -0.569 29.732 30.300 0.002 0.000 0.851 18 R HN 0.310 nan 8.270 nan 0.000 0.434 19 G N 0.229 109.028 108.800 -0.002 0.000 2.421 19 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 19 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 19 G C 1.467 176.364 174.900 -0.005 0.000 1.171 19 G CA 0.910 46.007 45.100 -0.005 0.000 0.775 19 G HN 0.145 nan 8.290 nan 0.000 0.543 20 V N 1.819 121.732 119.914 -0.002 0.000 2.250 20 V HA -0.282 3.838 4.120 0.000 0.000 0.250 20 V C 2.686 178.779 176.094 -0.002 0.000 1.060 20 V CA 2.110 64.409 62.300 -0.001 0.000 1.030 20 V CB -0.528 31.296 31.823 0.000 0.000 0.643 20 V HN 0.378 nan 8.190 nan 0.000 0.445 21 N N 0.141 118.840 118.700 -0.001 0.000 2.166 21 N HA -0.122 4.618 4.740 0.000 0.000 0.186 21 N C 1.942 177.450 175.510 -0.003 0.000 1.019 21 N CA 1.558 54.608 53.050 -0.001 0.000 0.856 21 N CB -0.423 38.064 38.487 0.000 0.000 0.993 21 N HN 0.514 nan 8.380 nan 0.000 0.426 22 A N 1.311 124.128 122.820 -0.005 0.000 1.869 22 A HA -0.166 4.154 4.320 0.000 0.000 0.218 22 A C 2.586 180.165 177.584 -0.008 0.000 1.203 22 A CA 1.974 54.007 52.037 -0.008 0.000 0.638 22 A CB -1.043 17.951 19.000 -0.010 0.000 0.831 22 A HN 0.103 nan 8.150 nan 0.000 0.450 23 V N -0.267 119.642 119.914 -0.008 0.000 2.237 23 V HA -0.235 3.886 4.120 0.000 0.000 0.245 23 V C 3.096 179.187 176.094 -0.006 0.000 1.046 23 V CA 2.104 64.400 62.300 -0.008 0.000 1.007 23 V CB -1.449 30.370 31.823 -0.007 0.000 0.638 23 V HN 0.669 nan 8.190 nan 0.000 0.445 24 A N 0.605 123.423 122.820 -0.003 0.000 1.958 24 A HA -0.277 4.043 4.320 0.000 0.000 0.221 24 A C 1.984 179.567 177.584 -0.001 0.000 1.178 24 A CA 2.310 54.346 52.037 -0.002 0.000 0.642 24 A CB -0.706 18.294 19.000 0.000 0.000 0.816 24 A HN 0.644 nan 8.150 nan 0.000 0.453 25 N N -0.140 118.559 118.700 -0.002 0.000 2.409 25 N HA 0.044 4.784 4.740 0.000 0.000 0.179 25 N C 1.716 177.224 175.510 -0.003 0.000 1.032 25 N CA 1.154 54.203 53.050 -0.002 0.000 0.898 25 N CB -0.353 38.133 38.487 -0.002 0.000 0.971 25 N HN 0.509 nan 8.380 nan 0.000 0.441 26 A N 0.574 123.391 122.820 -0.005 0.000 1.930 26 A HA 0.019 4.339 4.320 0.000 0.000 0.215 26 A C 2.419 179.999 177.584 -0.007 0.000 1.176 26 A CA 0.775 52.807 52.037 -0.008 0.000 0.632 26 A CB -0.447 18.547 19.000 -0.010 0.000 0.819 26 A HN 0.054 nan 8.150 nan 0.000 0.445 27 V N 1.515 121.425 119.914 -0.006 0.000 2.244 27 V HA -0.283 3.837 4.120 0.000 0.000 0.244 27 V C 2.475 178.568 176.094 -0.002 0.000 1.042 27 V CA 2.298 64.595 62.300 -0.005 0.000 1.006 27 V CB -0.884 30.937 31.823 -0.003 0.000 0.641 27 V HN 0.837 nan 8.190 nan 0.000 0.446 28 K N 0.668 121.068 120.400 0.000 0.000 2.366 28 K HA -0.167 4.153 4.320 0.000 0.000 0.202 28 K C 1.681 178.283 176.600 0.004 0.000 1.045 28 K CA 1.683 57.972 56.287 0.003 0.000 0.934 28 K CB -0.829 31.674 32.500 0.005 0.000 0.746 28 K HN 0.347 nan 8.250 nan 0.000 0.470 29 V N 2.206 122.121 119.914 0.002 0.000 2.867 29 V HA -0.215 3.905 4.120 0.000 0.000 0.260 29 V C 2.512 178.608 176.094 0.003 0.000 1.099 29 V CA 2.082 64.384 62.300 0.003 0.000 1.122 29 V CB -0.802 31.020 31.823 -0.001 0.000 0.708 29 V HN 0.771 nan 8.190 nan 0.000 0.490 30 T N -2.762 111.793 114.554 0.001 0.000 3.039 30 T HA 0.127 4.477 4.350 0.000 0.000 0.250 30 T C 0.791 175.491 174.700 0.001 0.000 1.052 30 T CA -0.209 61.891 62.100 -0.000 0.000 1.125 30 T CB -0.176 68.691 68.868 -0.002 0.000 0.908 30 T HN 0.191 nan 8.240 nan 0.000 0.473 31 L N 3.061 124.285 121.223 0.002 0.000 2.653 31 L HA 0.376 4.716 4.340 0.000 0.000 0.288 31 L C 0.931 177.800 176.870 -0.001 0.000 1.243 31 L CA 1.779 56.619 54.840 0.001 0.000 0.906 31 L CB -0.998 41.063 42.059 0.004 0.000 1.154 31 L HN 0.879 nan 8.230 nan 0.000 0.498 32 G N 3.962 112.756 108.800 -0.010 0.000 2.796 32 G HA2 -0.174 3.786 3.960 0.000 0.000 0.571 32 G HA3 -0.174 3.786 3.960 0.000 0.000 0.571 32 G C -1.882 173.003 174.900 -0.025 0.000 1.370 32 G CA -0.265 44.823 45.100 -0.020 0.000 0.856 32 G HN 0.657 nan 8.290 nan 0.000 0.538 33 P HA -0.059 nan 4.420 nan 0.000 0.218 33 P C 1.308 178.593 177.300 -0.026 0.000 1.149 33 P CA 1.084 64.157 63.100 -0.046 0.000 0.817 33 P CB 0.109 31.764 31.700 -0.075 0.000 0.785 34 R N -0.027 120.468 120.500 -0.008 0.000 2.317 34 R HA 0.229 4.569 4.340 0.000 0.000 0.208 34 R C 1.353 177.660 176.300 0.012 0.000 0.914 34 R CA -0.031 56.077 56.100 0.012 0.000 1.060 34 R CB -0.826 29.501 30.300 0.045 0.000 1.015 34 R HN 0.155 nan 8.270 nan 0.000 0.498 35 G N 1.234 110.037 108.800 0.005 0.000 2.562 35 G HA2 0.091 4.052 3.960 0.000 0.000 0.233 35 G HA3 0.091 4.052 3.960 0.000 0.000 0.233 35 G C -0.060 174.841 174.900 0.001 0.000 1.266 35 G CA -0.227 44.876 45.100 0.005 0.000 0.852 35 G HN 0.167 nan 8.290 nan 0.000 0.581 36 R N 0.024 120.525 120.500 0.002 0.000 2.944 36 R HA 0.390 4.730 4.340 0.000 0.000 0.233 36 R C -0.180 176.117 176.300 -0.005 0.000 1.346 36 R CA -0.914 55.185 56.100 -0.001 0.000 1.082 36 R CB 0.883 31.183 30.300 -0.000 0.000 1.434 36 R HN 0.524 nan 8.270 nan 0.000 0.510 37 N N -0.405 118.291 118.700 -0.007 0.000 2.466 37 N HA 0.352 5.093 4.740 0.000 0.000 0.294 37 N C -1.007 174.496 175.510 -0.012 0.000 1.129 37 N CA -0.493 52.550 53.050 -0.010 0.000 0.931 37 N CB 1.767 40.247 38.487 -0.011 0.000 1.193 37 N HN 0.077 nan 8.380 nan 0.000 0.500 38 V N 0.923 120.827 119.914 -0.017 0.000 2.630 38 V HA 0.374 4.494 4.120 0.000 0.000 0.305 38 V C 0.036 176.117 176.094 -0.021 0.000 1.046 38 V CA -0.791 61.498 62.300 -0.018 0.000 0.934 38 V CB 2.052 33.862 31.823 -0.020 0.000 1.003 38 V HN 0.311 nan 8.190 nan 0.000 0.451 39 V N 5.704 125.606 119.914 -0.019 0.000 2.334 39 V HA 0.406 4.526 4.120 0.000 0.000 0.281 39 V C -0.250 175.832 176.094 -0.020 0.000 1.016 39 V CA -0.358 61.931 62.300 -0.019 0.000 0.832 39 V CB 1.269 33.084 31.823 -0.015 0.000 0.999 39 V HN 0.589 nan 8.190 nan 0.000 0.439 40 L N 4.531 125.741 121.223 -0.023 0.000 2.257 40 L HA 0.501 4.841 4.340 0.000 0.000 0.290 40 L C 0.566 177.424 176.870 -0.019 0.000 1.044 40 L CA -0.270 54.556 54.840 -0.023 0.000 0.810 40 L CB 1.232 43.275 42.059 -0.027 0.000 1.193 40 L HN 0.646 nan 8.230 nan 0.000 0.425 41 E N 4.187 124.374 120.200 -0.020 0.000 2.376 41 E HA 0.087 4.437 4.350 0.000 0.000 0.266 41 E C -0.778 175.811 176.600 -0.017 0.000 1.009 41 E CA -0.393 55.995 56.400 -0.021 0.000 0.902 41 E CB 0.715 30.398 29.700 -0.030 0.000 0.972 41 E HN 0.293 nan 8.360 nan 0.000 0.439 42 K N 3.610 124.005 120.400 -0.009 0.000 2.156 42 K HA 0.188 4.508 4.320 0.000 0.000 0.254 42 K C 0.676 177.272 176.600 -0.006 0.000 0.950 42 K CA -0.556 55.737 56.287 0.011 0.000 0.849 42 K CB 1.360 33.882 32.500 0.037 0.000 1.100 42 K HN 0.469 nan 8.250 nan 0.000 0.434 43 K N 0.815 121.220 120.400 0.007 0.000 2.113 43 K HA -0.157 4.163 4.320 0.000 0.000 0.208 43 K C 1.005 177.395 176.600 -0.350 0.000 1.047 43 K CA 1.855 58.065 56.287 -0.128 0.000 0.928 43 K CB -0.063 32.444 32.500 0.011 0.000 0.716 43 K HN 0.354 nan 8.250 nan 0.000 0.446 44 F N -0.866 119.078 119.950 -0.010 0.000 2.347 44 F HA 0.214 4.741 4.527 0.001 0.000 0.266 44 F C 1.766 177.560 175.800 -0.008 0.000 0.884 44 F CA -0.095 57.900 58.000 -0.009 0.000 1.123 44 F CB -0.700 38.295 39.000 -0.008 0.000 1.098 44 F HN -0.042 nan 8.300 nan 0.000 0.803 45 G N 0.340 109.262 108.800 0.204 0.000 2.468 45 G HA2 0.311 4.271 3.960 0.000 0.000 0.264 45 G HA3 0.311 4.271 3.960 0.000 0.000 0.264 45 G C 0.191 175.125 174.900 0.057 0.000 1.460 45 G CA 0.193 45.356 45.100 0.104 0.000 1.060 45 G HN 0.325 nan 8.290 nan 0.000 0.543 46 S N 0.586 116.308 115.700 0.037 0.000 2.608 46 S HA 0.441 4.911 4.470 0.000 0.000 0.261 46 S C -1.696 172.914 174.600 0.016 0.000 1.314 46 S CA -0.603 57.609 58.200 0.020 0.000 0.992 46 S CB 1.374 64.583 63.200 0.015 0.000 0.935 46 S HN 0.563 nan 8.310 nan 0.000 0.564 47 P HA 0.309 nan 4.420 nan 0.000 0.293 47 P C -0.744 176.554 177.300 -0.003 0.000 1.304 47 P CA -0.456 62.643 63.100 -0.001 0.000 0.767 47 P CB 0.253 31.948 31.700 -0.008 0.000 1.247 48 T N 0.692 115.240 114.554 -0.011 0.000 2.771 48 T HA 0.493 4.843 4.350 0.000 0.000 0.281 48 T C 0.146 174.831 174.700 -0.026 0.000 0.982 48 T CA -0.233 61.855 62.100 -0.021 0.000 0.978 48 T CB -0.067 68.781 68.868 -0.032 0.000 0.930 48 T HN 0.187 nan 8.240 nan 0.000 0.447 49 I N 4.145 124.700 120.570 -0.024 0.000 2.428 49 I HA 0.272 4.442 4.170 0.000 0.000 0.279 49 I C 0.429 176.527 176.117 -0.032 0.000 1.040 49 I CA -0.421 60.866 61.300 -0.023 0.000 1.171 49 I CB 0.908 38.901 38.000 -0.013 0.000 1.312 49 I HN 0.592 nan 8.210 nan 0.000 0.470 50 T N 3.650 118.176 114.554 -0.046 0.000 2.870 50 T HA 0.386 4.736 4.350 0.000 0.000 0.277 50 T C 0.538 175.216 174.700 -0.037 0.000 1.000 50 T CA -0.744 61.319 62.100 -0.062 0.000 0.982 50 T CB 2.321 71.123 68.868 -0.112 0.000 1.249 50 T HN 0.536 nan 8.240 nan 0.000 0.589 51 K N 0.061 120.442 120.400 -0.031 0.000 2.603 51 K HA 0.120 4.440 4.320 0.000 0.000 0.195 51 K C -0.770 175.830 176.600 0.000 0.000 1.213 51 K CA -0.123 56.158 56.287 -0.009 0.000 1.084 51 K CB 0.673 33.175 32.500 0.002 0.000 0.981 51 K HN 0.589 nan 8.250 nan 0.000 0.577 52 D N -0.058 120.329 120.400 -0.022 0.000 2.274 52 D HA 0.136 4.776 4.640 0.000 0.000 0.239 52 D C 0.849 177.144 176.300 -0.009 0.000 1.104 52 D CA 0.035 54.036 54.000 0.003 0.000 0.840 52 D CB 1.723 42.492 40.800 -0.051 0.000 1.100 52 D HN 0.328 nan 8.370 nan 0.000 0.477 53 G N 3.122 111.930 108.800 0.012 0.000 2.739 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 53 G C 1.680 176.579 174.900 -0.001 0.000 1.298 53 G CA 2.098 47.201 45.100 0.005 0.000 0.804 53 G HN 0.536 nan 8.290 nan 0.000 0.623 54 V N -0.539 119.380 119.914 0.009 0.000 2.370 54 V HA -0.248 3.872 4.120 0.000 0.000 0.252 54 V C 2.771 178.858 176.094 -0.011 0.000 1.068 54 V CA 2.850 65.153 62.300 0.005 0.000 1.061 54 V CB -1.789 30.045 31.823 0.018 0.000 0.656 54 V HN 0.390 nan 8.190 nan 0.000 0.455 55 T N 0.619 115.155 114.554 -0.029 0.000 2.684 55 T HA -0.161 4.189 4.350 0.000 0.000 0.267 55 T C 1.971 176.645 174.700 -0.043 0.000 1.036 55 T CA 1.994 64.060 62.100 -0.056 0.000 1.148 55 T CB -0.446 68.347 68.868 -0.125 0.000 0.863 55 T HN 0.388 nan 8.240 nan 0.000 0.436 56 V N 1.832 121.723 119.914 -0.039 0.000 2.223 56 V HA -0.164 3.956 4.120 0.000 0.000 0.244 56 V C 2.953 179.035 176.094 -0.021 0.000 1.045 56 V CA 1.716 63.998 62.300 -0.029 0.000 1.000 56 V CB -1.432 30.376 31.823 -0.024 0.000 0.635 56 V HN 0.546 nan 8.190 nan 0.000 0.445 57 A N -0.149 122.661 122.820 -0.016 0.000 1.915 57 A HA -0.355 3.965 4.320 0.000 0.000 0.220 57 A C 2.237 179.814 177.584 -0.012 0.000 1.198 57 A CA 2.603 54.633 52.037 -0.011 0.000 0.647 57 A CB -0.644 18.352 19.000 -0.007 0.000 0.825 57 A HN 0.590 nan 8.150 nan 0.000 0.456 58 K N -0.858 119.535 120.400 -0.013 0.000 2.283 58 K HA -0.093 4.227 4.320 0.000 0.000 0.202 58 K C 1.565 178.157 176.600 -0.014 0.000 1.048 58 K CA 1.089 57.369 56.287 -0.012 0.000 0.948 58 K CB -0.029 32.465 32.500 -0.010 0.000 0.742 58 K HN 0.433 nan 8.250 nan 0.000 0.458 59 E N 0.530 120.719 120.200 -0.017 0.000 2.371 59 E HA -0.017 4.334 4.350 0.000 0.000 0.194 59 E C 0.146 176.734 176.600 -0.019 0.000 1.012 59 E CA 0.258 56.647 56.400 -0.018 0.000 0.860 59 E CB 0.206 29.894 29.700 -0.021 0.000 0.811 59 E HN -0.032 nan 8.360 nan 0.000 0.502 60 V N 2.294 122.197 119.914 -0.019 0.000 2.479 60 V HA 0.047 4.167 4.120 0.000 0.000 0.281 60 V C 0.093 176.173 176.094 -0.022 0.000 1.031 60 V CA 0.184 62.472 62.300 -0.020 0.000 1.038 60 V CB 0.786 32.598 31.823 -0.018 0.000 0.981 60 V HN 0.018 nan 8.190 nan 0.000 0.478 61 E N 4.616 124.799 120.200 -0.028 0.000 2.265 61 E HA 0.505 4.855 4.350 0.000 0.000 0.262 61 E C -1.196 175.378 176.600 -0.044 0.000 0.889 61 E CA -0.387 55.992 56.400 -0.035 0.000 0.789 61 E CB 1.219 30.898 29.700 -0.035 0.000 1.221 61 E HN 0.594 nan 8.360 nan 0.000 0.414 62 L N 3.713 124.906 121.223 -0.051 0.000 2.357 62 L HA 0.400 4.740 4.340 0.000 0.000 0.273 62 L C 1.551 178.365 176.870 -0.092 0.000 1.080 62 L CA -0.337 54.468 54.840 -0.058 0.000 0.803 62 L CB 1.385 43.417 42.059 -0.046 0.000 1.174 62 L HN 0.735 nan 8.230 nan 0.000 0.443 63 E N 1.081 121.229 120.200 -0.087 0.000 2.106 63 E HA -0.179 4.171 4.350 0.000 0.000 0.192 63 E C 0.181 176.681 176.600 -0.166 0.000 0.984 63 E CA 0.601 56.931 56.400 -0.117 0.000 0.806 63 E CB 0.319 29.975 29.700 -0.074 0.000 0.750 63 E HN 0.692 nan 8.360 nan 0.000 0.458 64 D N -0.411 119.926 120.400 -0.105 0.000 2.325 64 D HA -0.027 4.613 4.640 0.000 0.000 0.251 64 D C 0.944 177.195 176.300 -0.081 0.000 1.196 64 D CA 0.062 54.019 54.000 -0.072 0.000 0.866 64 D CB 0.566 41.357 40.800 -0.015 0.000 1.101 64 D HN 0.132 nan 8.370 nan 0.000 0.476 65 H N 3.523 122.588 119.070 -0.009 0.000 2.267 65 H HA -0.200 4.355 4.556 -0.001 0.000 0.291 65 H C 1.811 177.130 175.328 -0.013 0.000 1.094 65 H CA 1.620 57.661 56.048 -0.011 0.000 1.227 65 H CB -0.089 29.666 29.762 -0.013 0.000 1.351 65 H HN 0.497 nan 8.280 nan 0.000 0.483 66 L N 0.507 121.799 121.223 0.116 0.000 2.012 66 L HA -0.183 4.157 4.340 0.000 0.000 0.210 66 L C 2.560 179.445 176.870 0.025 0.000 1.073 66 L CA 1.338 56.209 54.840 0.052 0.000 0.748 66 L CB -0.562 41.517 42.059 0.034 0.000 0.891 66 L HN 0.301 nan 8.230 nan 0.000 0.431 67 E N 0.059 120.268 120.200 0.015 0.000 2.153 67 E HA -0.248 4.102 4.350 0.000 0.000 0.194 67 E C 1.872 178.468 176.600 -0.007 0.000 0.988 67 E CA 1.321 57.721 56.400 0.001 0.000 0.811 67 E CB -0.085 29.611 29.700 -0.006 0.000 0.746 67 E HN 0.394 nan 8.360 nan 0.000 0.466 68 N N 0.836 119.528 118.700 -0.014 0.000 2.142 68 N HA -0.105 4.635 4.740 0.000 0.000 0.186 68 N C 1.649 177.155 175.510 -0.005 0.000 1.023 68 N CA 0.861 53.898 53.050 -0.022 0.000 0.852 68 N CB -0.027 38.429 38.487 -0.051 0.000 0.998 68 N HN 0.083 nan 8.380 nan 0.000 0.424 69 I N -0.204 120.372 120.570 0.009 0.000 2.248 69 I HA -0.211 3.959 4.170 0.000 0.000 0.248 69 I C 2.244 178.362 176.117 0.002 0.000 1.107 69 I CA 1.342 62.648 61.300 0.010 0.000 1.373 69 I CB -0.727 37.282 38.000 0.014 0.000 1.055 69 I HN 0.289 nan 8.210 nan 0.000 0.418 70 G N 0.427 109.228 108.800 0.001 0.000 2.404 70 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 70 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 70 G C 1.898 176.796 174.900 -0.003 0.000 1.174 70 G CA 0.734 45.833 45.100 -0.001 0.000 0.780 70 G HN 0.482 nan 8.290 nan 0.000 0.537 71 A N 0.173 122.990 122.820 -0.006 0.000 1.908 71 A HA -0.123 4.197 4.320 0.000 0.000 0.218 71 A C 2.423 180.003 177.584 -0.006 0.000 1.181 71 A CA 2.055 54.087 52.037 -0.008 0.000 0.627 71 A CB -0.369 18.623 19.000 -0.013 0.000 0.818 71 A HN 0.343 nan 8.150 nan 0.000 0.445 72 Q N -0.139 119.658 119.800 -0.005 0.000 1.967 72 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 72 Q C 2.263 178.262 176.000 -0.002 0.000 0.985 72 Q CA 1.494 57.295 55.803 -0.003 0.000 0.839 72 Q CB -0.808 27.930 28.738 -0.001 0.000 0.906 72 Q HN 0.709 nan 8.270 nan 0.000 0.423 73 L N 0.429 121.651 121.223 -0.001 0.000 2.103 73 L HA -0.254 4.087 4.340 0.000 0.000 0.215 73 L C 2.478 179.348 176.870 -0.000 0.000 1.080 73 L CA 0.971 55.810 54.840 -0.001 0.000 0.764 73 L CB -0.603 41.456 42.059 -0.001 0.000 0.890 73 L HN 0.179 nan 8.230 nan 0.000 0.435 74 L N -0.460 120.762 121.223 -0.001 0.000 2.109 74 L HA -0.154 4.187 4.340 0.000 0.000 0.207 74 L C 2.512 179.382 176.870 -0.000 0.000 1.086 74 L CA 1.630 56.469 54.840 -0.001 0.000 0.760 74 L CB -0.383 41.675 42.059 -0.001 0.000 0.910 74 L HN 0.061 nan 8.230 nan 0.000 0.437 75 K N -0.437 119.962 120.400 -0.002 0.000 2.063 75 K HA -0.274 4.046 4.320 0.000 0.000 0.208 75 K C 2.041 178.641 176.600 0.001 0.000 1.048 75 K CA 1.879 58.165 56.287 -0.002 0.000 0.928 75 K CB -0.196 32.302 32.500 -0.003 0.000 0.713 75 K HN 0.451 nan 8.250 nan 0.000 0.442 76 E N 0.736 120.936 120.200 0.001 0.000 2.070 76 E HA -0.217 4.133 4.350 0.000 0.000 0.197 76 E C 1.898 178.500 176.600 0.003 0.000 1.004 76 E CA 1.531 57.932 56.400 0.002 0.000 0.805 76 E CB 0.058 29.759 29.700 0.001 0.000 0.744 76 E HN 0.029 nan 8.360 nan 0.000 0.451 77 V N 1.156 121.072 119.914 0.003 0.000 2.324 77 V HA -0.337 3.783 4.120 0.000 0.000 0.250 77 V C 2.416 178.513 176.094 0.005 0.000 1.060 77 V CA 1.967 64.269 62.300 0.004 0.000 1.042 77 V CB -0.928 30.897 31.823 0.003 0.000 0.650 77 V HN 0.495 nan 8.190 nan 0.000 0.450 78 A N 0.661 123.484 122.820 0.005 0.000 1.845 78 A HA -0.237 4.083 4.320 0.000 0.000 0.215 78 A C 2.595 180.185 177.584 0.010 0.000 1.195 78 A CA 2.709 54.750 52.037 0.007 0.000 0.616 78 A CB -1.000 18.003 19.000 0.005 0.000 0.832 78 A HN 0.686 nan 8.150 nan 0.000 0.443 79 S N 0.050 115.755 115.700 0.009 0.000 2.348 79 S HA -0.230 4.240 4.470 0.000 0.000 0.221 79 S C 1.923 176.530 174.600 0.011 0.000 1.033 79 S CA 1.857 60.063 58.200 0.011 0.000 1.010 79 S CB -0.481 62.724 63.200 0.008 0.000 0.891 79 S HN 0.422 nan 8.310 nan 0.000 0.442 80 K N 1.416 121.821 120.400 0.009 0.000 2.286 80 K HA -0.052 4.268 4.320 0.000 0.000 0.203 80 K C 1.906 178.512 176.600 0.009 0.000 1.045 80 K CA 2.001 58.293 56.287 0.008 0.000 0.935 80 K CB -1.115 31.389 32.500 0.007 0.000 0.737 80 K HN 0.539 nan 8.250 nan 0.000 0.460 81 T N -0.250 114.310 114.554 0.010 0.000 2.978 81 T HA -0.036 4.315 4.350 0.000 0.000 0.262 81 T C 1.468 176.175 174.700 0.012 0.000 1.063 81 T CA 1.196 63.302 62.100 0.010 0.000 1.140 81 T CB -0.322 68.552 68.868 0.009 0.000 0.886 81 T HN 0.385 nan 8.240 nan 0.000 0.470 82 N N 1.348 120.057 118.700 0.016 0.000 2.216 82 N HA -0.101 4.639 4.740 0.000 0.000 0.183 82 N C 1.359 176.881 175.510 0.019 0.000 1.017 82 N CA 1.170 54.233 53.050 0.022 0.000 0.861 82 N CB -0.130 38.376 38.487 0.030 0.000 0.986 82 N HN 0.163 nan 8.380 nan 0.000 0.428 83 D N -0.522 119.888 120.400 0.017 0.000 2.097 83 D HA -0.074 4.566 4.640 0.000 0.000 0.197 83 D C 1.802 178.110 176.300 0.014 0.000 0.984 83 D CA 0.891 54.901 54.000 0.016 0.000 0.826 83 D CB -0.363 40.446 40.800 0.014 0.000 0.973 83 D HN 0.098 nan 8.370 nan 0.000 0.460 84 V N 0.046 119.967 119.914 0.012 0.000 3.041 84 V HA 0.058 4.178 4.120 0.000 0.000 0.260 84 V C 1.697 177.796 176.094 0.008 0.000 1.105 84 V CA 1.511 63.817 62.300 0.010 0.000 1.125 84 V CB 0.035 31.863 31.823 0.008 0.000 0.730 84 V HN 0.270 nan 8.190 nan 0.000 0.479 85 A N -2.051 120.774 122.820 0.008 0.000 2.644 85 A HA 0.504 4.824 4.320 0.000 0.000 0.193 85 A C 1.742 179.327 177.584 0.002 0.000 1.464 85 A CA 0.954 52.994 52.037 0.004 0.000 1.095 85 A CB 0.349 19.351 19.000 0.003 0.000 1.405 85 A HN 1.028 nan 8.150 nan 0.000 0.558 86 G N -0.394 108.410 108.800 0.007 0.000 2.220 86 G HA2 -0.270 3.690 3.960 0.000 0.000 0.269 86 G HA3 -0.270 3.690 3.960 0.000 0.000 0.269 86 G C -0.010 174.892 174.900 0.002 0.000 0.977 86 G CA 1.113 46.216 45.100 0.005 0.000 0.634 86 G HN 0.957 nan 8.290 nan 0.000 0.539 87 D N -2.304 118.097 120.400 0.002 0.000 2.583 87 D HA 0.584 5.224 4.640 0.000 0.000 0.248 87 D C 0.782 177.085 176.300 0.004 0.000 1.209 87 D CA 0.945 54.946 54.000 0.001 0.000 0.848 87 D CB 0.780 41.572 40.800 -0.013 0.000 1.431 87 D HN 1.331 nan 8.370 nan 0.000 0.436 88 G N 0.644 109.447 108.800 0.005 0.000 2.137 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.237 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.237 88 G C 0.898 175.803 174.900 0.008 0.000 1.002 88 G CA 1.074 46.177 45.100 0.004 0.000 0.702 88 G HN 0.718 nan 8.290 nan 0.000 0.515 89 T N -2.622 111.940 114.554 0.014 0.000 2.777 89 T HA -0.080 4.271 4.350 0.000 0.000 0.266 89 T C 2.270 176.976 174.700 0.010 0.000 1.040 89 T CA 2.318 64.426 62.100 0.015 0.000 1.141 89 T CB -0.540 68.341 68.868 0.022 0.000 0.868 89 T HN 0.297 nan 8.240 nan 0.000 0.444 90 T N 2.185 116.745 114.554 0.010 0.000 2.652 90 T HA -0.129 4.221 4.350 0.000 0.000 0.267 90 T C 2.270 176.973 174.700 0.004 0.000 1.039 90 T CA 1.935 64.038 62.100 0.006 0.000 1.153 90 T CB -1.108 67.764 68.868 0.005 0.000 0.863 90 T HN 0.470 nan 8.240 nan 0.000 0.428 91 T N 1.875 116.431 114.554 0.003 0.000 2.737 91 T HA -0.123 4.227 4.350 0.000 0.000 0.269 91 T C 2.292 176.994 174.700 0.003 0.000 1.040 91 T CA 1.302 63.403 62.100 0.002 0.000 1.142 91 T CB -0.520 68.348 68.868 -0.000 0.000 0.861 91 T HN 0.462 nan 8.240 nan 0.000 0.456 92 A N 1.002 123.824 122.820 0.004 0.000 1.929 92 A HA -0.067 4.253 4.320 0.000 0.000 0.216 92 A C 2.537 180.124 177.584 0.004 0.000 1.176 92 A CA 1.865 53.905 52.037 0.004 0.000 0.628 92 A CB -0.994 18.009 19.000 0.005 0.000 0.816 92 A HN 0.501 nan 8.150 nan 0.000 0.444 93 T N -0.181 114.376 114.554 0.004 0.000 2.643 93 T HA -0.132 4.218 4.350 0.000 0.000 0.264 93 T C 1.891 176.593 174.700 0.003 0.000 1.045 93 T CA 1.594 63.696 62.100 0.003 0.000 1.155 93 T CB -0.664 68.206 68.868 0.003 0.000 0.863 93 T HN 0.121 nan 8.240 nan 0.000 0.420 94 V N 1.826 121.742 119.914 0.004 0.000 2.252 94 V HA -0.195 3.925 4.120 0.000 0.000 0.249 94 V C 2.585 178.682 176.094 0.005 0.000 1.056 94 V CA 1.743 64.045 62.300 0.004 0.000 1.022 94 V CB -0.840 30.986 31.823 0.005 0.000 0.641 94 V HN 0.421 nan 8.190 nan 0.000 0.445 95 L N -0.162 121.064 121.223 0.005 0.000 2.127 95 L HA -0.208 4.132 4.340 0.000 0.000 0.211 95 L C 2.629 179.502 176.870 0.005 0.000 1.089 95 L CA 1.574 56.417 54.840 0.005 0.000 0.757 95 L CB -0.755 41.307 42.059 0.005 0.000 0.899 95 L HN 0.389 nan 8.230 nan 0.000 0.434 96 A N -0.667 122.156 122.820 0.004 0.000 1.872 96 A HA -0.250 4.070 4.320 0.000 0.000 0.214 96 A C 2.267 179.854 177.584 0.004 0.000 1.187 96 A CA 1.576 53.615 52.037 0.004 0.000 0.614 96 A CB -0.526 18.476 19.000 0.003 0.000 0.826 96 A HN 0.457 nan 8.150 nan 0.000 0.442 97 Q N -0.363 119.439 119.800 0.004 0.000 2.030 97 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 97 Q C 2.229 178.231 176.000 0.005 0.000 0.986 97 Q CA 2.012 57.817 55.803 0.004 0.000 0.843 97 Q CB -0.406 28.334 28.738 0.004 0.000 0.904 97 Q HN 0.587 nan 8.270 nan 0.000 0.420 98 A N 0.945 123.768 122.820 0.005 0.000 1.873 98 A HA -0.231 4.089 4.320 0.000 0.000 0.218 98 A C 2.038 179.626 177.584 0.006 0.000 1.193 98 A CA 1.829 53.870 52.037 0.006 0.000 0.629 98 A CB -0.958 18.046 19.000 0.006 0.000 0.826 98 A HN 0.542 nan 8.150 nan 0.000 0.447 99 I N -0.315 120.258 120.570 0.006 0.000 2.264 99 I HA -0.226 3.944 4.170 0.000 0.000 0.248 99 I C 2.285 178.406 176.117 0.006 0.000 1.111 99 I CA 1.204 62.508 61.300 0.006 0.000 1.382 99 I CB -0.341 37.663 38.000 0.006 0.000 1.060 99 I HN 0.177 nan 8.210 nan 0.000 0.418 100 V N 1.738 121.655 119.914 0.005 0.000 2.358 100 V HA -0.243 3.878 4.120 0.000 0.000 0.246 100 V C 2.624 178.721 176.094 0.006 0.000 1.047 100 V CA 2.184 64.487 62.300 0.005 0.000 1.035 100 V CB -0.889 30.937 31.823 0.004 0.000 0.658 100 V HN 0.527 nan 8.190 nan 0.000 0.452 101 R N 1.007 121.511 120.500 0.006 0.000 2.056 101 R HA -0.164 4.177 4.340 0.000 0.000 0.227 101 R C 2.161 178.465 176.300 0.007 0.000 1.149 101 R CA 1.803 57.906 56.100 0.006 0.000 0.937 101 R CB -0.787 29.517 30.300 0.006 0.000 0.835 101 R HN 0.384 nan 8.270 nan 0.000 0.430 102 E N 0.936 121.140 120.200 0.006 0.000 2.171 102 E HA -0.131 4.219 4.350 0.000 0.000 0.197 102 E C 1.853 178.457 176.600 0.007 0.000 0.997 102 E CA 1.964 58.368 56.400 0.007 0.000 0.810 102 E CB -0.578 29.126 29.700 0.007 0.000 0.738 102 E HN 0.583 nan 8.360 nan 0.000 0.467 103 G N -0.105 108.699 108.800 0.007 0.000 2.408 103 G HA2 -0.141 3.819 3.960 0.000 0.000 0.213 103 G HA3 -0.141 3.819 3.960 0.000 0.000 0.213 103 G C 1.579 176.484 174.900 0.008 0.000 1.177 103 G CA 0.448 45.552 45.100 0.007 0.000 0.802 103 G HN 0.294 nan 8.290 nan 0.000 0.533 104 L N 0.363 121.590 121.223 0.008 0.000 2.127 104 L HA -0.081 4.259 4.340 0.000 0.000 0.211 104 L C 2.816 179.691 176.870 0.010 0.000 1.089 104 L CA 1.285 56.131 54.840 0.009 0.000 0.757 104 L CB -0.234 41.830 42.059 0.009 0.000 0.899 104 L HN 0.246 nan 8.230 nan 0.000 0.434 105 K N 0.362 120.768 120.400 0.009 0.000 1.985 105 K HA -0.194 4.126 4.320 0.000 0.000 0.210 105 K C 1.869 178.474 176.600 0.008 0.000 1.047 105 K CA 1.623 57.915 56.287 0.008 0.000 0.932 105 K CB -0.053 32.451 32.500 0.007 0.000 0.716 105 K HN 0.299 nan 8.250 nan 0.000 0.439 106 N N 0.708 119.413 118.700 0.008 0.000 2.205 106 N HA -0.147 4.593 4.740 0.000 0.000 0.186 106 N C 1.811 177.326 175.510 0.009 0.000 1.015 106 N CA 1.175 54.230 53.050 0.008 0.000 0.862 106 N CB -0.200 38.292 38.487 0.008 0.000 0.986 106 N HN 0.071 nan 8.380 nan 0.000 0.429 107 V N 1.333 121.253 119.914 0.010 0.000 2.453 107 V HA -0.112 4.008 4.120 0.000 0.000 0.247 107 V C 2.432 178.533 176.094 0.013 0.000 1.048 107 V CA 1.562 63.869 62.300 0.012 0.000 1.049 107 V CB -0.799 31.033 31.823 0.014 0.000 0.672 107 V HN 0.261 nan 8.190 nan 0.000 0.457 108 A N 0.188 123.015 122.820 0.013 0.000 1.969 108 A HA 0.009 4.329 4.320 0.000 0.000 0.218 108 A C 2.216 179.806 177.584 0.011 0.000 1.169 108 A CA 1.561 53.605 52.037 0.013 0.000 0.635 108 A CB -0.554 18.453 19.000 0.012 0.000 0.810 108 A HN 0.573 nan 8.150 nan 0.000 0.445 109 A N -1.664 121.162 122.820 0.009 0.000 2.255 109 A HA 0.393 4.713 4.320 0.000 0.000 0.206 109 A C 1.751 179.340 177.584 0.008 0.000 1.193 109 A CA 1.240 53.281 52.037 0.008 0.000 0.794 109 A CB -1.060 17.944 19.000 0.007 0.000 0.794 109 A HN 1.845 nan 8.150 nan 0.000 0.481 110 G N -2.211 106.594 108.800 0.009 0.000 2.176 110 G HA2 0.087 4.047 3.960 0.000 0.000 0.232 110 G HA3 0.087 4.047 3.960 0.000 0.000 0.232 110 G C 0.506 175.412 174.900 0.009 0.000 0.986 110 G CA 0.200 45.306 45.100 0.009 0.000 0.643 110 G HN 1.634 nan 8.290 nan 0.000 0.522 111 A N 0.033 122.859 122.820 0.009 0.000 2.483 111 A HA 0.504 4.824 4.320 0.000 0.000 0.238 111 A C 0.562 178.152 177.584 0.010 0.000 1.070 111 A CA 0.778 52.821 52.037 0.009 0.000 0.770 111 A CB 0.174 19.179 19.000 0.008 0.000 1.008 111 A HN 1.178 nan 8.150 nan 0.000 0.497 112 N N 2.711 121.417 118.700 0.009 0.000 2.420 112 N HA 0.200 4.940 4.740 0.000 0.000 0.262 112 N C -1.162 174.354 175.510 0.010 0.000 1.144 112 N CA -1.836 51.220 53.050 0.010 0.000 0.952 112 N CB 0.927 39.419 38.487 0.009 0.000 1.081 112 N HN 0.293 nan 8.380 nan 0.000 0.480 113 P HA -0.198 nan 4.420 nan 0.000 0.215 113 P C 1.387 178.693 177.300 0.009 0.000 1.153 113 P CA 1.257 64.363 63.100 0.010 0.000 0.853 113 P CB 0.291 31.998 31.700 0.012 0.000 0.788 114 L N -0.341 120.888 121.223 0.009 0.000 2.013 114 L HA -0.198 4.143 4.340 0.000 0.000 0.212 114 L C 2.879 179.753 176.870 0.007 0.000 1.073 114 L CA 2.015 56.860 54.840 0.008 0.000 0.753 114 L CB -1.528 40.536 42.059 0.008 0.000 0.890 114 L HN -0.025 nan 8.230 nan 0.000 0.432 115 A N 0.111 122.936 122.820 0.007 0.000 1.902 115 A HA -0.145 4.175 4.320 0.000 0.000 0.217 115 A C 2.286 179.874 177.584 0.007 0.000 1.181 115 A CA 1.302 53.343 52.037 0.007 0.000 0.623 115 A CB -0.687 18.317 19.000 0.007 0.000 0.818 115 A HN 0.358 nan 8.150 nan 0.000 0.443 116 L N -0.716 120.511 121.223 0.007 0.000 2.042 116 L HA -0.252 4.088 4.340 0.000 0.000 0.210 116 L C 2.649 179.523 176.870 0.007 0.000 1.076 116 L CA 2.040 56.885 54.840 0.007 0.000 0.749 116 L CB -0.445 41.618 42.059 0.007 0.000 0.893 116 L HN 0.471 nan 8.230 nan 0.000 0.432 117 K N 0.226 120.630 120.400 0.007 0.000 1.985 117 K HA -0.193 4.127 4.320 0.000 0.000 0.210 117 K C 2.296 178.899 176.600 0.006 0.000 1.047 117 K CA 1.395 57.685 56.287 0.006 0.000 0.932 117 K CB -0.035 32.468 32.500 0.006 0.000 0.716 117 K HN 0.153 nan 8.250 nan 0.000 0.439 118 R N -0.489 120.014 120.500 0.006 0.000 2.113 118 R HA -0.168 4.172 4.340 0.000 0.000 0.244 118 R C 2.435 178.739 176.300 0.006 0.000 1.142 118 R CA 1.613 57.716 56.100 0.006 0.000 0.953 118 R CB -0.692 29.612 30.300 0.006 0.000 0.860 118 R HN 0.424 nan 8.270 nan 0.000 0.438 119 G N 1.054 109.857 108.800 0.006 0.000 2.418 119 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 119 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 119 G C 1.481 176.385 174.900 0.006 0.000 1.158 119 G CA 0.562 45.666 45.100 0.006 0.000 0.771 119 G HN 0.174 nan 8.290 nan 0.000 0.545 120 I N 0.530 121.104 120.570 0.006 0.000 2.163 120 I HA -0.174 3.996 4.170 0.000 0.000 0.243 120 I C 2.785 178.905 176.117 0.006 0.000 1.085 120 I CA 1.358 62.661 61.300 0.006 0.000 1.347 120 I CB -0.319 37.684 38.000 0.006 0.000 1.044 120 I HN 0.270 nan 8.210 nan 0.000 0.408 121 E N 1.095 121.298 120.200 0.006 0.000 2.023 121 E HA -0.261 4.089 4.350 0.000 0.000 0.196 121 E C 2.195 178.798 176.600 0.006 0.000 1.003 121 E CA 1.480 57.883 56.400 0.006 0.000 0.809 121 E CB -0.104 29.599 29.700 0.005 0.000 0.755 121 E HN 0.426 nan 8.360 nan 0.000 0.449 122 K N 0.463 120.866 120.400 0.006 0.000 2.074 122 K HA -0.177 4.143 4.320 0.000 0.000 0.209 122 K C 2.235 178.839 176.600 0.006 0.000 1.048 122 K CA 1.210 57.501 56.287 0.006 0.000 0.926 122 K CB -0.235 32.268 32.500 0.006 0.000 0.713 122 K HN 0.087 nan 8.250 nan 0.000 0.444 123 A N 1.184 124.008 122.820 0.007 0.000 1.902 123 A HA -0.126 4.194 4.320 0.000 0.000 0.217 123 A C 2.433 180.021 177.584 0.007 0.000 1.181 123 A CA 1.503 53.544 52.037 0.007 0.000 0.623 123 A CB -0.666 18.339 19.000 0.007 0.000 0.818 123 A HN 0.080 nan 8.150 nan 0.000 0.443 124 V N 0.104 120.022 119.914 0.007 0.000 2.295 124 V HA -0.281 3.839 4.120 0.000 0.000 0.246 124 V C 2.375 178.473 176.094 0.007 0.000 1.049 124 V CA 2.235 64.539 62.300 0.007 0.000 1.024 124 V CB -0.988 30.839 31.823 0.006 0.000 0.648 124 V HN 0.628 nan 8.190 nan 0.000 0.447 125 E N 0.569 120.773 120.200 0.006 0.000 2.033 125 E HA -0.300 4.050 4.350 0.000 0.000 0.199 125 E C 2.363 178.967 176.600 0.007 0.000 1.011 125 E CA 1.607 58.010 56.400 0.006 0.000 0.815 125 E CB -0.449 29.255 29.700 0.006 0.000 0.755 125 E HN 0.583 nan 8.360 nan 0.000 0.451 126 A N 1.401 124.226 122.820 0.007 0.000 1.917 126 A HA -0.222 4.099 4.320 0.000 0.000 0.219 126 A C 2.381 179.970 177.584 0.008 0.000 1.182 126 A CA 2.076 54.118 52.037 0.008 0.000 0.633 126 A CB -0.752 18.253 19.000 0.008 0.000 0.819 126 A HN 0.331 nan 8.150 nan 0.000 0.448 127 A N -0.597 122.228 122.820 0.008 0.000 1.858 127 A HA 0.000 4.321 4.320 0.000 0.000 0.216 127 A C 2.243 179.832 177.584 0.008 0.000 1.190 127 A CA 1.838 53.880 52.037 0.009 0.000 0.617 127 A CB -1.078 17.927 19.000 0.009 0.000 0.827 127 A HN 0.456 nan 8.150 nan 0.000 0.443 128 V N 0.165 120.083 119.914 0.007 0.000 2.287 128 V HA -0.323 3.797 4.120 0.000 0.000 0.248 128 V C 2.525 178.624 176.094 0.007 0.000 1.053 128 V CA 2.438 64.742 62.300 0.007 0.000 1.027 128 V CB -0.902 30.925 31.823 0.006 0.000 0.646 128 V HN 0.758 nan 8.190 nan 0.000 0.447 129 E N 0.221 120.425 120.200 0.007 0.000 2.097 129 E HA -0.339 4.011 4.350 0.000 0.000 0.196 129 E C 2.182 178.787 176.600 0.008 0.000 1.000 129 E CA 1.857 58.262 56.400 0.007 0.000 0.804 129 E CB -0.059 29.645 29.700 0.007 0.000 0.740 129 E HN 0.497 nan 8.360 nan 0.000 0.454 130 K N 0.574 120.979 120.400 0.009 0.000 2.217 130 K HA -0.062 4.258 4.320 0.000 0.000 0.202 130 K C 1.814 178.421 176.600 0.011 0.000 1.051 130 K CA 0.898 57.192 56.287 0.011 0.000 0.952 130 K CB -0.130 32.378 32.500 0.012 0.000 0.736 130 K HN 0.194 nan 8.250 nan 0.000 0.453 131 I N 0.601 121.176 120.570 0.009 0.000 2.163 131 I HA -0.300 3.870 4.170 0.000 0.000 0.240 131 I C 2.054 178.175 176.117 0.007 0.000 1.081 131 I CA 1.380 62.685 61.300 0.008 0.000 1.353 131 I CB -0.296 37.708 38.000 0.006 0.000 1.054 131 I HN 0.127 nan 8.210 nan 0.000 0.407 132 K N 1.286 121.690 120.400 0.007 0.000 2.009 132 K HA -0.187 4.133 4.320 0.000 0.000 0.210 132 K C 2.294 178.898 176.600 0.007 0.000 1.049 132 K CA 1.698 57.989 56.287 0.006 0.000 0.929 132 K CB -0.487 32.017 32.500 0.006 0.000 0.714 132 K HN 0.310 nan 8.250 nan 0.000 0.440 133 A N 1.273 124.098 122.820 0.008 0.000 2.042 133 A HA -0.174 4.146 4.320 0.000 0.000 0.222 133 A C 1.945 179.535 177.584 0.010 0.000 1.167 133 A CA 1.556 53.598 52.037 0.009 0.000 0.649 133 A CB -0.590 18.416 19.000 0.010 0.000 0.809 133 A HN 0.244 nan 8.150 nan 0.000 0.457 134 L N -1.257 119.973 121.223 0.011 0.000 2.640 134 L HA 0.278 4.618 4.340 0.000 0.000 0.230 134 L C 1.206 178.082 176.870 0.010 0.000 1.123 134 L CA -0.091 54.757 54.840 0.012 0.000 0.900 134 L CB -0.169 41.899 42.059 0.015 0.000 1.146 134 L HN 0.337 nan 8.230 nan 0.000 0.484 135 A N 1.115 123.940 122.820 0.008 0.000 2.462 135 A HA 0.424 4.744 4.320 0.000 0.000 0.243 135 A C -0.184 177.403 177.584 0.006 0.000 1.076 135 A CA 0.272 52.312 52.037 0.006 0.000 0.773 135 A CB 0.112 19.114 19.000 0.005 0.000 1.010 135 A HN 0.193 nan 8.150 nan 0.000 0.493 136 I N 3.257 123.830 120.570 0.005 0.000 2.465 136 I HA 0.301 4.471 4.170 0.000 0.000 0.291 136 I C -2.358 173.761 176.117 0.003 0.000 1.014 136 I CA -2.282 59.020 61.300 0.005 0.000 1.093 136 I CB 2.615 40.618 38.000 0.005 0.000 1.267 136 I HN 0.426 nan 8.210 nan 0.000 0.431 137 P HA 0.087 nan 4.420 nan 0.000 0.271 137 P C -0.768 176.534 177.300 0.003 0.000 1.216 137 P CA -0.247 62.855 63.100 0.003 0.000 0.776 137 P CB 0.617 32.319 31.700 0.004 0.000 0.881 138 V N 3.668 123.584 119.914 0.002 0.000 2.508 138 V HA 0.090 4.210 4.120 0.000 0.000 0.281 138 V C 1.027 177.123 176.094 0.004 0.000 1.041 138 V CA 0.638 62.940 62.300 0.002 0.000 1.016 138 V CB 0.072 31.896 31.823 0.002 0.000 0.984 138 V HN 0.629 nan 8.190 nan 0.000 0.478 139 E N 2.695 122.897 120.200 0.004 0.000 2.846 139 E HA 0.196 4.546 4.350 0.000 0.000 0.211 139 E C -0.616 175.987 176.600 0.006 0.000 0.975 139 E CA -0.131 56.272 56.400 0.005 0.000 1.211 139 E CB 0.774 30.477 29.700 0.004 0.000 1.052 139 E HN 1.004 nan 8.360 nan 0.000 0.487 140 D N -1.082 119.322 120.400 0.006 0.000 2.710 140 D HA 0.041 4.682 4.640 0.000 0.000 0.276 140 D C 0.457 176.762 176.300 0.009 0.000 1.267 140 D CA -0.714 53.291 54.000 0.007 0.000 0.772 140 D CB 0.930 41.733 40.800 0.006 0.000 1.299 140 D HN -0.234 nan 8.370 nan 0.000 0.421 141 R N 0.599 121.106 120.500 0.011 0.000 2.117 141 R HA -0.179 4.161 4.340 0.000 0.000 0.243 141 R C 1.818 178.125 176.300 0.010 0.000 1.143 141 R CA 1.824 57.933 56.100 0.014 0.000 0.968 141 R CB -0.301 30.009 30.300 0.017 0.000 0.863 141 R HN 0.583 nan 8.270 nan 0.000 0.444 142 K N -0.319 120.085 120.400 0.006 0.000 1.984 142 K HA -0.098 4.222 4.320 0.000 0.000 0.209 142 K C 2.004 178.604 176.600 -0.000 0.000 1.046 142 K CA 1.429 57.718 56.287 0.002 0.000 0.934 142 K CB -0.267 32.233 32.500 0.001 0.000 0.717 142 K HN 0.158 nan 8.250 nan 0.000 0.438 143 A N 1.614 124.434 122.820 -0.000 0.000 1.971 143 A HA -0.227 4.093 4.320 0.000 0.000 0.222 143 A C 2.110 179.692 177.584 -0.004 0.000 1.182 143 A CA 1.906 53.942 52.037 -0.002 0.000 0.649 143 A CB -0.707 18.293 19.000 -0.000 0.000 0.818 143 A HN 0.430 nan 8.150 nan 0.000 0.458 144 I N -1.387 119.183 120.570 0.000 0.000 2.333 144 I HA -0.171 3.999 4.170 0.000 0.000 0.246 144 I C 2.532 178.648 176.117 -0.003 0.000 1.106 144 I CA 1.485 62.786 61.300 0.000 0.000 1.411 144 I CB -0.473 37.532 38.000 0.008 0.000 1.082 144 I HN 0.567 nan 8.210 nan 0.000 0.420 145 E N 1.381 121.581 120.200 -0.000 0.000 2.160 145 E HA -0.257 4.093 4.350 0.000 0.000 0.195 145 E C 1.864 178.455 176.600 -0.016 0.000 0.991 145 E CA 1.431 57.829 56.400 -0.004 0.000 0.810 145 E CB 0.138 29.839 29.700 0.001 0.000 0.742 145 E HN 0.503 nan 8.360 nan 0.000 0.466 146 E N -0.043 120.147 120.200 -0.017 0.000 2.006 146 E HA -0.165 4.185 4.350 0.000 0.000 0.192 146 E C 2.288 178.870 176.600 -0.031 0.000 0.993 146 E CA 1.362 57.747 56.400 -0.026 0.000 0.808 146 E CB -0.143 29.544 29.700 -0.022 0.000 0.764 146 E HN 0.120 nan 8.360 nan 0.000 0.449 147 V N 1.785 121.684 119.914 -0.025 0.000 2.277 147 V HA -0.365 3.756 4.120 0.000 0.000 0.253 147 V C 2.361 178.433 176.094 -0.036 0.000 1.067 147 V CA 2.210 64.494 62.300 -0.028 0.000 1.047 147 V CB -0.841 30.971 31.823 -0.019 0.000 0.649 147 V HN 0.379 nan 8.190 nan 0.000 0.447 148 A N -0.804 121.996 122.820 -0.035 0.000 1.873 148 A HA -0.196 4.124 4.320 0.000 0.000 0.215 148 A C 2.384 179.925 177.584 -0.072 0.000 1.186 148 A CA 2.311 54.319 52.037 -0.048 0.000 0.616 148 A CB -1.030 17.951 19.000 -0.031 0.000 0.823 148 A HN 0.505 nan 8.150 nan 0.000 0.442 149 T N 0.493 115.009 114.554 -0.063 0.000 2.699 149 T HA -0.162 4.189 4.350 0.000 0.000 0.268 149 T C 1.795 176.447 174.700 -0.079 0.000 1.036 149 T CA 1.683 63.738 62.100 -0.075 0.000 1.147 149 T CB -0.436 68.397 68.868 -0.057 0.000 0.862 149 T HN 0.403 nan 8.240 nan 0.000 0.446 150 I N 0.572 121.102 120.570 -0.067 0.000 2.110 150 I HA -0.179 3.991 4.170 0.000 0.000 0.236 150 I C 2.800 178.876 176.117 -0.067 0.000 1.068 150 I CA 1.140 62.400 61.300 -0.066 0.000 1.333 150 I CB -0.466 37.499 38.000 -0.058 0.000 1.054 150 I HN 0.210 nan 8.210 nan 0.000 0.402 151 S N 0.264 115.927 115.700 -0.063 0.000 2.407 151 S HA -0.244 4.226 4.470 0.000 0.000 0.235 151 S C 1.897 176.450 174.600 -0.078 0.000 1.036 151 S CA 1.778 59.941 58.200 -0.061 0.000 1.013 151 S CB -0.198 62.968 63.200 -0.057 0.000 0.820 151 S HN 0.512 nan 8.310 nan 0.000 0.476 152 A N 0.261 123.016 122.820 -0.108 0.000 2.147 152 A HA 0.329 4.649 4.320 0.000 0.000 0.211 152 A C 0.914 178.424 177.584 -0.123 0.000 1.160 152 A CA 0.777 52.725 52.037 -0.147 0.000 0.781 152 A CB -0.419 18.434 19.000 -0.246 0.000 0.842 152 A HN 0.650 nan 8.150 nan 0.000 0.475 153 N N 0.006 118.647 118.700 -0.099 0.000 2.756 153 N HA -0.149 4.591 4.740 0.000 0.000 0.248 153 N C -1.181 174.274 175.510 -0.092 0.000 1.062 153 N CA 1.113 54.114 53.050 -0.083 0.000 0.696 153 N CB -0.912 37.537 38.487 -0.064 0.000 0.946 153 N HN 0.536 nan 8.380 nan 0.000 0.548 154 D N -2.167 118.168 120.400 -0.110 0.000 2.871 154 D HA 0.251 4.891 4.640 0.000 0.000 0.209 154 D C -2.277 173.962 176.300 -0.102 0.000 1.292 154 D CA -1.221 52.712 54.000 -0.111 0.000 0.869 154 D CB 1.592 42.298 40.800 -0.155 0.000 1.663 154 D HN -0.110 nan 8.370 nan 0.000 0.557 155 P HA -0.050 nan 4.420 nan 0.000 0.215 155 P C 0.990 178.264 177.300 -0.042 0.000 1.157 155 P CA 1.098 64.167 63.100 -0.050 0.000 0.863 155 P CB 0.564 32.242 31.700 -0.035 0.000 0.787 156 E N -0.407 119.771 120.200 -0.037 0.000 2.049 156 E HA -0.154 4.196 4.350 0.000 0.000 0.198 156 E C 2.027 178.623 176.600 -0.006 0.000 1.007 156 E CA 1.339 57.736 56.400 -0.006 0.000 0.809 156 E CB -0.963 28.743 29.700 0.010 0.000 0.749 156 E HN -0.001 nan 8.360 nan 0.000 0.450 157 V N 1.026 120.868 119.914 -0.121 0.000 2.332 157 V HA -0.232 3.888 4.120 0.000 0.000 0.248 157 V C 2.353 178.394 176.094 -0.088 0.000 1.055 157 V CA 2.053 64.194 62.300 -0.265 0.000 1.038 157 V CB -0.973 30.407 31.823 -0.738 0.000 0.651 157 V HN 0.458 nan 8.190 nan 0.000 0.450 158 G N -0.894 107.854 108.800 -0.086 0.000 2.443 158 G HA2 -0.254 3.707 3.960 0.000 0.000 0.219 158 G HA3 -0.254 3.707 3.960 0.000 0.000 0.219 158 G C 1.614 176.516 174.900 0.003 0.000 1.131 158 G CA 0.923 45.998 45.100 -0.041 0.000 0.775 158 G HN 0.499 nan 8.290 nan 0.000 0.547 159 K N 0.200 120.610 120.400 0.017 0.000 1.980 159 K HA 0.078 4.398 4.320 0.000 0.000 0.208 159 K C 2.508 179.145 176.600 0.062 0.000 1.043 159 K CA 0.632 56.940 56.287 0.035 0.000 0.938 159 K CB -0.381 32.140 32.500 0.035 0.000 0.724 159 K HN 0.275 nan 8.250 nan 0.000 0.438 160 L N 1.491 122.771 121.223 0.095 0.000 2.021 160 L HA -0.258 4.082 4.340 0.000 0.000 0.215 160 L C 2.560 179.479 176.870 0.083 0.000 1.074 160 L CA 1.077 55.977 54.840 0.101 0.000 0.760 160 L CB -0.686 41.467 42.059 0.157 0.000 0.889 160 L HN 0.321 nan 8.230 nan 0.000 0.433 161 I N 0.182 120.819 120.570 0.111 0.000 2.264 161 I HA -0.259 3.911 4.170 0.000 0.000 0.248 161 I C 2.798 178.943 176.117 0.047 0.000 1.111 161 I CA 1.638 62.984 61.300 0.077 0.000 1.382 161 I CB -1.364 36.681 38.000 0.075 0.000 1.060 161 I HN 0.226 nan 8.210 nan 0.000 0.418 162 A N 0.622 123.469 122.820 0.046 0.000 1.854 162 A HA -0.162 4.158 4.320 0.000 0.000 0.214 162 A C 2.029 179.649 177.584 0.060 0.000 1.192 162 A CA 1.466 53.528 52.037 0.041 0.000 0.611 162 A CB -0.533 18.486 19.000 0.032 0.000 0.832 162 A HN 0.299 nan 8.150 nan 0.000 0.442 163 D N 0.436 120.880 120.400 0.073 0.000 2.103 163 D HA -0.168 4.472 4.640 0.000 0.000 0.190 163 D C 2.289 178.692 176.300 0.171 0.000 0.997 163 D CA 1.908 55.977 54.000 0.114 0.000 0.833 163 D CB -0.640 40.234 40.800 0.122 0.000 0.961 163 D HN 0.392 nan 8.370 nan 0.000 0.447 164 A N 0.907 123.789 122.820 0.104 0.000 1.851 164 A HA -0.231 4.089 4.320 0.000 0.000 0.216 164 A C 2.223 179.870 177.584 0.105 0.000 1.195 164 A CA 2.491 54.553 52.037 0.042 0.000 0.622 164 A CB -0.799 18.109 19.000 -0.153 0.000 0.831 164 A HN 0.206 nan 8.150 nan 0.000 0.444 165 M N 0.176 119.810 119.600 0.055 0.000 2.108 165 M HA -0.240 4.240 4.480 0.000 0.000 0.257 165 M C 1.911 178.255 176.300 0.072 0.000 1.071 165 M CA 2.573 57.903 55.300 0.051 0.000 1.093 165 M CB -0.597 32.023 32.600 0.034 0.000 1.345 165 M HN 0.652 nan 8.290 nan 0.000 0.403 166 E N -0.007 120.242 120.200 0.082 0.000 2.017 166 E HA -0.231 4.119 4.350 0.000 0.000 0.193 166 E C 0.829 177.479 176.600 0.082 0.000 0.997 166 E CA 1.474 57.916 56.400 0.070 0.000 0.804 166 E CB -0.149 29.588 29.700 0.061 0.000 0.757 166 E HN 0.539 nan 8.360 nan 0.000 0.448 167 K N 0.002 120.485 120.400 0.139 0.000 2.790 167 K HA 0.093 4.413 4.320 0.000 0.000 0.229 167 K C -0.044 176.672 176.600 0.193 0.000 1.040 167 K CA -0.134 56.216 56.287 0.104 0.000 1.211 167 K CB 0.815 33.297 32.500 -0.030 0.000 1.002 167 K HN 0.025 nan 8.250 nan 0.000 0.479 168 V N -0.870 119.136 119.914 0.153 0.000 3.623 168 V HA 0.141 4.261 4.120 0.000 0.000 0.283 168 V C 0.406 176.540 176.094 0.067 0.000 1.643 168 V CA -0.095 62.282 62.300 0.129 0.000 1.121 168 V CB 0.523 32.429 31.823 0.138 0.000 0.933 168 V HN 0.558 nan 8.190 nan 0.000 0.420 169 G N 2.517 111.350 108.800 0.054 0.000 2.967 169 G HA2 -0.286 3.674 3.960 0.000 0.000 0.684 169 G HA3 -0.286 3.674 3.960 0.000 0.000 0.684 169 G C 0.600 175.517 174.900 0.028 0.000 1.596 169 G CA 0.408 45.528 45.100 0.034 0.000 1.102 169 G HN 0.714 nan 8.290 nan 0.000 0.596 170 K N -0.281 120.131 120.400 0.020 0.000 2.360 170 K HA -0.041 4.279 4.320 0.000 0.000 0.201 170 K C 1.442 178.050 176.600 0.012 0.000 1.046 170 K CA 2.049 58.345 56.287 0.015 0.000 0.945 170 K CB 0.134 32.641 32.500 0.012 0.000 0.750 170 K HN 0.645 nan 8.250 nan 0.000 0.464 171 E N 1.041 121.248 120.200 0.013 0.000 2.474 171 E HA 0.079 4.430 4.350 0.000 0.000 0.195 171 E C 0.940 177.546 176.600 0.010 0.000 1.039 171 E CA -0.203 56.202 56.400 0.010 0.000 0.881 171 E CB 0.647 30.353 29.700 0.010 0.000 0.970 171 E HN 0.488 nan 8.360 nan 0.000 0.486 172 G N 1.189 109.997 108.800 0.015 0.000 2.481 172 G HA2 0.355 4.315 3.960 0.000 0.000 0.251 172 G HA3 0.355 4.315 3.960 0.000 0.000 0.251 172 G C -0.102 174.798 174.900 0.000 0.000 1.492 172 G CA -0.305 44.804 45.100 0.015 0.000 1.060 172 G HN 0.087 nan 8.290 nan 0.000 0.553 173 I N -0.268 120.297 120.570 -0.008 0.000 2.649 173 I HA 0.320 4.490 4.170 0.000 0.000 0.289 173 I C -1.054 175.033 176.117 -0.049 0.000 1.222 173 I CA -0.411 60.872 61.300 -0.027 0.000 1.046 173 I CB 2.244 40.223 38.000 -0.034 0.000 1.272 173 I HN 0.211 nan 8.210 nan 0.000 0.425 174 I N 4.918 125.456 120.570 -0.055 0.000 2.530 174 I HA 0.505 4.675 4.170 0.000 0.000 0.297 174 I C -0.433 175.635 176.117 -0.083 0.000 1.011 174 I CA -0.473 60.775 61.300 -0.086 0.000 1.107 174 I CB 2.349 40.305 38.000 -0.073 0.000 1.285 174 I HN 0.393 nan 8.210 nan 0.000 0.436 175 T N 4.434 118.921 114.554 -0.112 0.000 2.876 175 T HA 0.458 4.808 4.350 0.000 0.000 0.289 175 T C -0.591 174.029 174.700 -0.133 0.000 1.014 175 T CA -0.443 61.596 62.100 -0.101 0.000 0.986 175 T CB 2.388 71.201 68.868 -0.092 0.000 1.021 175 T HN 0.191 nan 8.240 nan 0.000 0.458 176 V N 3.408 123.255 119.914 -0.111 0.000 2.350 176 V HA 0.475 4.595 4.120 0.000 0.000 0.276 176 V C 0.071 176.094 176.094 -0.118 0.000 1.028 176 V CA -0.517 61.694 62.300 -0.148 0.000 0.860 176 V CB 1.148 32.913 31.823 -0.097 0.000 0.990 176 V HN 0.826 nan 8.190 nan 0.000 0.453 177 E N 2.377 122.488 120.200 -0.147 0.000 2.336 177 E HA 0.395 4.745 4.350 0.000 0.000 0.267 177 E C -0.809 175.730 176.600 -0.102 0.000 0.906 177 E CA -0.853 55.483 56.400 -0.105 0.000 0.781 177 E CB 2.530 32.170 29.700 -0.100 0.000 1.261 177 E HN 0.700 nan 8.360 nan 0.000 0.436 178 E N 1.668 121.829 120.200 -0.065 0.000 1.865 178 E HA 0.073 4.423 4.350 0.000 0.000 0.269 178 E C -0.240 176.330 176.600 -0.051 0.000 1.177 178 E CA -0.176 56.195 56.400 -0.049 0.000 0.932 178 E CB 0.495 30.178 29.700 -0.028 0.000 1.066 178 E HN 0.384 nan 8.360 nan 0.000 0.405 179 S N 3.637 119.300 115.700 -0.061 0.000 2.611 179 S HA 0.035 4.505 4.470 0.000 0.000 0.252 179 S C 0.946 175.527 174.600 -0.032 0.000 1.369 179 S CA 0.035 58.203 58.200 -0.052 0.000 0.975 179 S CB 0.645 63.810 63.200 -0.058 0.000 0.937 179 S HN 0.488 nan 8.310 nan 0.000 0.584 180 K N 0.200 120.584 120.400 -0.026 0.000 2.436 180 K HA 0.198 4.518 4.320 0.000 0.000 0.198 180 K C 1.029 177.622 176.600 -0.012 0.000 1.174 180 K CA 0.438 56.715 56.287 -0.017 0.000 0.951 180 K CB -0.309 32.181 32.500 -0.016 0.000 1.040 180 K HN 0.723 nan 8.250 nan 0.000 0.536 181 S N 0.336 116.028 115.700 -0.013 0.000 2.661 181 S HA 0.256 4.726 4.470 0.000 0.000 0.265 181 S C 1.432 176.030 174.600 -0.003 0.000 1.225 181 S CA -0.530 57.666 58.200 -0.007 0.000 0.986 181 S CB 0.562 63.757 63.200 -0.007 0.000 1.008 181 S HN 0.070 nan 8.310 nan 0.000 0.565 182 L N -0.321 120.903 121.223 0.002 0.000 2.395 182 L HA 0.204 4.544 4.340 0.000 0.000 0.218 182 L C 1.364 178.241 176.870 0.011 0.000 1.130 182 L CA 0.798 55.642 54.840 0.007 0.000 0.826 182 L CB -0.393 41.671 42.059 0.009 0.000 0.941 182 L HN 0.761 nan 8.230 nan 0.000 0.451 183 E N -0.313 119.891 120.200 0.006 0.000 2.248 183 E HA 0.210 4.560 4.350 0.000 0.000 0.272 183 E C -0.670 175.929 176.600 -0.002 0.000 1.008 183 E CA -0.492 55.913 56.400 0.009 0.000 0.856 183 E CB 1.405 31.110 29.700 0.008 0.000 1.120 183 E HN -0.114 nan 8.360 nan 0.000 0.397 184 T N 3.203 117.761 114.554 0.006 0.000 2.845 184 T HA 0.285 4.636 4.350 0.000 0.000 0.288 184 T C -0.706 173.969 174.700 -0.042 0.000 0.980 184 T CA -0.447 61.636 62.100 -0.029 0.000 1.071 184 T CB 0.853 69.726 68.868 0.008 0.000 0.941 184 T HN 0.401 nan 8.240 nan 0.000 0.487 185 E N 1.355 121.504 120.200 -0.084 0.000 2.293 185 E HA 0.504 4.854 4.350 0.000 0.000 0.270 185 E C -1.339 175.191 176.600 -0.118 0.000 0.879 185 E CA -0.999 55.358 56.400 -0.071 0.000 0.756 185 E CB 2.184 31.853 29.700 -0.051 0.000 1.208 185 E HN 0.257 nan 8.360 nan 0.000 0.428 186 L N 2.381 123.547 121.223 -0.094 0.000 2.296 186 L HA 0.478 4.818 4.340 0.000 0.000 0.286 186 L C -1.305 175.484 176.870 -0.135 0.000 1.023 186 L CA -0.090 54.653 54.840 -0.162 0.000 0.812 186 L CB 0.504 42.483 42.059 -0.133 0.000 1.223 186 L HN 0.427 nan 8.230 nan 0.000 0.421 187 K N 4.939 125.199 120.400 -0.233 0.000 2.464 187 K HA 0.544 4.864 4.320 0.000 0.000 0.253 187 K C -1.546 174.917 176.600 -0.227 0.000 0.933 187 K CA -0.464 55.761 56.287 -0.102 0.000 0.801 187 K CB 1.995 34.467 32.500 -0.047 0.000 1.271 187 K HN 0.298 nan 8.250 nan 0.000 0.430 188 F N 0.614 120.540 119.950 -0.041 0.000 2.432 188 F HA 0.382 4.910 4.527 0.000 0.000 0.329 188 F C 0.307 176.080 175.800 -0.045 0.000 1.076 188 F CA -1.098 56.877 58.000 -0.041 0.000 1.018 188 F CB 1.258 40.239 39.000 -0.032 0.000 1.201 188 F HN 0.019 nan 8.300 nan 0.000 0.489 189 V N 2.979 122.970 119.914 0.128 0.000 2.333 189 V HA 0.146 4.267 4.120 0.000 0.000 0.274 189 V C 0.643 176.765 176.094 0.047 0.000 1.028 189 V CA -0.289 62.036 62.300 0.041 0.000 0.851 189 V CB 0.891 32.698 31.823 -0.026 0.000 1.000 189 V HN 0.815 nan 8.190 nan 0.000 0.456 190 E N 3.476 123.694 120.200 0.031 0.000 1.992 190 E HA -0.069 4.282 4.350 0.000 0.000 0.202 190 E C 1.441 178.050 176.600 0.015 0.000 1.007 190 E CA 1.323 57.734 56.400 0.018 0.000 0.857 190 E CB -0.095 29.609 29.700 0.006 0.000 0.796 190 E HN 0.805 nan 8.360 nan 0.000 0.486 191 G N -0.569 108.238 108.800 0.012 0.000 2.666 191 G HA2 0.128 4.088 3.960 0.000 0.000 0.207 191 G HA3 0.128 4.088 3.960 0.000 0.000 0.207 191 G C -0.951 173.987 174.900 0.062 0.000 1.481 191 G CA -0.420 44.706 45.100 0.043 0.000 1.071 191 G HN 0.224 nan 8.290 nan 0.000 0.572 192 Y N 0.545 120.837 120.300 -0.013 0.000 2.301 192 Y HA 0.487 5.037 4.550 0.000 0.000 0.325 192 Y C 0.172 176.041 175.900 -0.052 0.000 1.203 192 Y CA -0.180 57.923 58.100 0.006 0.000 1.255 192 Y CB 1.330 39.817 38.460 0.045 0.000 1.232 192 Y HN 0.697 nan 8.280 nan 0.000 0.501 193 Q N 4.303 123.947 119.800 -0.260 0.000 2.527 193 Q HA 0.549 4.889 4.340 0.000 0.000 0.280 193 Q C -2.224 173.643 176.000 -0.222 0.000 0.977 193 Q CA -0.837 54.806 55.803 -0.267 0.000 0.837 193 Q CB 1.563 30.169 28.738 -0.220 0.000 1.454 193 Q HN 0.535 nan 8.270 nan 0.000 0.387 194 F N -1.299 118.649 119.950 -0.002 0.000 2.643 194 F HA 0.608 5.135 4.527 0.000 0.000 0.314 194 F C -0.761 175.043 175.800 0.007 0.000 1.096 194 F CA -1.277 56.725 58.000 0.003 0.000 0.953 194 F CB 1.328 40.382 39.000 0.091 0.000 1.345 194 F HN 0.471 nan 8.300 nan 0.000 0.468 195 D N 2.463 123.016 120.400 0.256 0.000 2.801 195 D HA 0.153 4.793 4.640 0.000 0.000 0.232 195 D C -0.465 175.956 176.300 0.202 0.000 1.128 195 D CA 0.284 54.371 54.000 0.145 0.000 1.003 195 D CB 0.140 40.988 40.800 0.081 0.000 1.110 195 D HN 0.263 nan 8.370 nan 0.000 0.477 196 K N 0.327 120.899 120.400 0.287 0.000 2.468 196 K HA 0.574 4.894 4.320 0.000 0.000 0.252 196 K C 0.242 176.924 176.600 0.136 0.000 0.932 196 K CA -0.743 55.703 56.287 0.264 0.000 0.794 196 K CB 2.933 35.685 32.500 0.419 0.000 1.241 196 K HN 0.181 nan 8.250 nan 0.000 0.428 197 G N 0.611 109.432 108.800 0.035 0.000 3.016 197 G HA2 0.458 4.418 3.960 0.000 0.000 0.270 197 G HA3 0.458 4.418 3.960 0.000 0.000 0.270 197 G C -0.961 173.946 174.900 0.012 0.000 1.352 197 G CA -0.645 44.383 45.100 -0.121 0.000 1.060 197 G HN 0.446 nan 8.290 nan 0.000 0.538 198 Y N -0.218 120.180 120.300 0.163 0.000 2.650 198 Y HA 0.259 4.809 4.550 0.000 0.000 0.331 198 Y C 1.406 177.428 175.900 0.203 0.000 1.165 198 Y CA -1.306 56.950 58.100 0.260 0.000 1.473 198 Y CB -0.224 38.422 38.460 0.310 0.000 1.224 198 Y HN 0.276 nan 8.280 nan 0.000 0.533 199 I N 1.466 122.308 120.570 0.453 0.000 2.800 199 I HA -0.183 3.987 4.170 0.000 0.000 0.266 199 I C 0.874 177.065 176.117 0.123 0.000 1.249 199 I CA 1.422 62.889 61.300 0.278 0.000 1.458 199 I CB -0.213 37.960 38.000 0.288 0.000 1.093 199 I HN 0.648 nan 8.210 nan 0.000 0.466 200 S N -0.165 115.498 115.700 -0.062 0.000 2.603 200 S HA 0.312 4.782 4.470 0.000 0.000 0.274 200 S C -1.914 172.399 174.600 -0.478 0.000 1.168 200 S CA -1.206 56.785 58.200 -0.347 0.000 0.963 200 S CB 1.647 64.447 63.200 -0.667 0.000 1.078 200 S HN -0.168 nan 8.310 nan 0.000 0.477 201 P HA -0.147 nan 4.420 nan 0.000 0.220 201 P C 0.775 177.735 177.300 -0.566 0.000 1.144 201 P CA 1.213 63.976 63.100 -0.561 0.000 0.800 201 P CB -0.150 31.327 31.700 -0.371 0.000 0.772 202 Y N -0.901 119.133 120.300 -0.444 0.000 2.333 202 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 202 Y C 2.474 178.291 175.900 -0.139 0.000 1.144 202 Y CA 0.974 58.904 58.100 -0.282 0.000 1.228 202 Y CB -1.363 36.945 38.460 -0.253 0.000 0.985 202 Y HN -0.101 nan 8.280 nan 0.000 0.542 203 F N -0.771 119.152 119.950 -0.045 0.000 2.333 203 F HA -0.124 4.404 4.527 0.000 0.000 0.300 203 F C 1.041 176.771 175.800 -0.117 0.000 1.083 203 F CA -0.385 57.580 58.000 -0.058 0.000 1.395 203 F CB -0.469 38.521 39.000 -0.018 0.000 1.056 203 F HN -0.285 nan 8.300 nan 0.000 0.529 204 V N 1.130 120.976 119.914 -0.114 0.000 2.790 204 V HA -0.213 3.907 4.120 0.000 0.000 0.304 204 V C 1.046 177.144 176.094 0.007 0.000 1.142 204 V CA 1.152 63.388 62.300 -0.107 0.000 1.282 204 V CB 0.762 32.469 31.823 -0.193 0.000 0.877 204 V HN 0.267 nan 8.190 nan 0.000 0.504 205 T N 2.570 117.145 114.554 0.035 0.000 3.038 205 T HA 0.070 4.420 4.350 0.000 0.000 0.244 205 T C 0.781 175.498 174.700 0.028 0.000 1.016 205 T CA 0.188 62.311 62.100 0.039 0.000 1.098 205 T CB 0.009 68.907 68.868 0.049 0.000 0.954 205 T HN 0.607 nan 8.240 nan 0.000 0.469 206 N N 1.796 120.515 118.700 0.031 0.000 2.417 206 N HA 0.248 4.988 4.740 0.000 0.000 0.274 206 N C -2.215 173.305 175.510 0.016 0.000 0.987 206 N CA -1.991 51.074 53.050 0.025 0.000 0.912 206 N CB 2.553 41.059 38.487 0.032 0.000 1.177 206 N HN 0.004 nan 8.380 nan 0.000 0.490 207 P HA 0.053 nan 4.420 nan 0.000 0.231 207 P C 0.280 177.582 177.300 0.003 0.000 1.168 207 P CA 0.889 63.986 63.100 -0.004 0.000 0.779 207 P CB 0.749 32.445 31.700 -0.007 0.000 0.844 208 E N -0.374 119.832 120.200 0.010 0.000 2.340 208 E HA 0.001 4.351 4.350 0.000 0.000 0.194 208 E C 1.293 177.903 176.600 0.017 0.000 0.996 208 E CA 1.214 57.620 56.400 0.011 0.000 0.869 208 E CB 0.095 29.800 29.700 0.009 0.000 0.835 208 E HN 0.317 nan 8.360 nan 0.000 0.493 209 T N -2.434 112.135 114.554 0.026 0.000 3.043 209 T HA 0.136 4.486 4.350 0.000 0.000 0.272 209 T C 0.805 175.543 174.700 0.062 0.000 0.990 209 T CA -0.406 61.716 62.100 0.036 0.000 0.897 209 T CB 0.337 69.225 68.868 0.033 0.000 1.111 209 T HN -0.108 nan 8.240 nan 0.000 0.529 210 M N 1.267 120.908 119.600 0.069 0.000 2.436 210 M HA -0.160 4.320 4.480 0.000 0.000 0.197 210 M C -0.294 176.148 176.300 0.237 0.000 0.442 210 M CA 0.840 56.214 55.300 0.124 0.000 0.473 210 M CB -2.485 30.197 32.600 0.137 0.000 1.685 210 M HN 0.618 nan 8.290 nan 0.000 0.835 211 E N -0.518 119.785 120.200 0.171 0.000 2.259 211 E HA 0.758 5.108 4.350 0.000 0.000 0.257 211 E C 0.107 176.827 176.600 0.199 0.000 0.998 211 E CA -0.395 56.129 56.400 0.208 0.000 0.866 211 E CB 1.440 31.204 29.700 0.107 0.000 1.220 211 E HN 0.345 nan 8.360 nan 0.000 0.415 212 A N 1.388 124.338 122.820 0.216 0.000 2.709 212 A HA 0.371 4.691 4.320 0.000 0.000 0.332 212 A C -0.905 176.743 177.584 0.107 0.000 1.241 212 A CA -0.541 51.600 52.037 0.173 0.000 0.782 212 A CB 0.245 19.408 19.000 0.273 0.000 1.109 212 A HN 0.252 nan 8.150 nan 0.000 0.472 213 V N 3.896 123.853 119.914 0.071 0.000 2.368 213 V HA 0.267 4.387 4.120 0.000 0.000 0.266 213 V C -0.121 175.993 176.094 0.034 0.000 1.045 213 V CA 0.064 62.390 62.300 0.045 0.000 0.899 213 V CB 0.611 32.454 31.823 0.034 0.000 1.006 213 V HN 0.688 nan 8.190 nan 0.000 0.470 214 L N 5.195 126.434 121.223 0.026 0.000 2.277 214 L HA 0.516 4.856 4.340 0.000 0.000 0.284 214 L C 0.252 177.128 176.870 0.008 0.000 1.028 214 L CA -0.467 54.384 54.840 0.019 0.000 0.835 214 L CB 1.189 43.259 42.059 0.017 0.000 1.215 214 L HN 0.510 nan 8.230 nan 0.000 0.425 215 E N 2.456 122.661 120.200 0.008 0.000 2.289 215 E HA 0.028 4.378 4.350 0.000 0.000 0.278 215 E C -0.305 176.288 176.600 -0.012 0.000 1.032 215 E CA -0.301 56.098 56.400 -0.002 0.000 0.854 215 E CB 1.106 30.807 29.700 0.002 0.000 1.046 215 E HN 0.502 nan 8.360 nan 0.000 0.409 216 D N 1.640 122.019 120.400 -0.035 0.000 3.218 216 D HA -0.212 4.428 4.640 0.000 0.000 0.213 216 D C -1.388 174.861 176.300 -0.084 0.000 1.192 216 D CA 0.976 54.933 54.000 -0.071 0.000 0.940 216 D CB -0.442 40.324 40.800 -0.058 0.000 0.841 216 D HN 0.527 nan 8.370 nan 0.000 0.391 217 A N 2.032 124.787 122.820 -0.107 0.000 2.389 217 A HA 0.816 5.136 4.320 0.000 0.000 0.293 217 A C -0.690 176.772 177.584 -0.204 0.000 1.186 217 A CA -0.773 51.227 52.037 -0.061 0.000 0.828 217 A CB 0.881 19.896 19.000 0.025 0.000 1.369 217 A HN 0.206 nan 8.150 nan 0.000 0.446 218 F N -0.349 119.592 119.950 -0.015 0.000 2.422 218 F HA 0.598 5.125 4.527 0.000 0.000 0.333 218 F C -0.200 175.590 175.800 -0.018 0.000 1.095 218 F CA -0.288 57.702 58.000 -0.016 0.000 1.038 218 F CB 1.667 40.657 39.000 -0.016 0.000 1.156 218 F HN 0.170 nan 8.300 nan 0.000 0.483 219 I N 4.009 124.654 120.570 0.126 0.000 2.339 219 I HA 0.254 4.424 4.170 0.000 0.000 0.290 219 I C -0.825 175.333 176.117 0.070 0.000 0.994 219 I CA -0.438 60.905 61.300 0.072 0.000 1.191 219 I CB 1.384 39.399 38.000 0.026 0.000 1.343 219 I HN 0.320 nan 8.210 nan 0.000 0.458 220 L N 8.637 129.890 121.223 0.050 0.000 2.270 220 L HA 0.520 4.861 4.340 0.000 0.000 0.286 220 L C -0.493 176.377 176.870 0.000 0.000 1.059 220 L CA 0.169 55.024 54.840 0.024 0.000 0.839 220 L CB 0.008 42.076 42.059 0.015 0.000 1.221 220 L HN 0.412 nan 8.230 nan 0.000 0.431 221 I N 6.321 126.878 120.570 -0.022 0.000 2.269 221 I HA 0.235 4.405 4.170 0.000 0.000 0.293 221 I C -0.562 175.517 176.117 -0.064 0.000 1.106 221 I CA -0.479 60.792 61.300 -0.049 0.000 1.248 221 I CB 0.650 38.606 38.000 -0.073 0.000 1.444 221 I HN 0.237 nan 8.210 nan 0.000 0.497 222 V N 6.164 126.048 119.914 -0.050 0.000 2.370 222 V HA 0.139 4.259 4.120 0.000 0.000 0.283 222 V C 1.111 177.171 176.094 -0.057 0.000 1.023 222 V CA -0.430 61.842 62.300 -0.047 0.000 0.857 222 V CB 1.671 33.479 31.823 -0.024 0.000 0.985 222 V HN 0.768 nan 8.190 nan 0.000 0.443 223 E N 4.741 124.904 120.200 -0.062 0.000 2.028 223 E HA -0.123 4.227 4.350 0.000 0.000 0.191 223 E C 1.040 177.607 176.600 -0.055 0.000 0.988 223 E CA 0.886 57.247 56.400 -0.065 0.000 0.799 223 E CB 0.205 29.869 29.700 -0.060 0.000 0.755 223 E HN 0.791 nan 8.360 nan 0.000 0.447 224 K N 0.929 121.307 120.400 -0.036 0.000 2.143 224 K HA 0.119 4.439 4.320 0.000 0.000 0.239 224 K C 0.316 176.897 176.600 -0.031 0.000 1.048 224 K CA -0.414 55.855 56.287 -0.030 0.000 0.867 224 K CB 0.489 32.982 32.500 -0.013 0.000 1.088 224 K HN -0.164 nan 8.250 nan 0.000 0.510 225 K N -0.360 120.024 120.400 -0.026 0.000 2.332 225 K HA 0.268 4.588 4.320 0.000 0.000 0.246 225 K C -0.664 175.932 176.600 -0.006 0.000 1.066 225 K CA -0.566 55.709 56.287 -0.020 0.000 0.898 225 K CB 0.610 33.099 32.500 -0.017 0.000 1.192 225 K HN 0.283 nan 8.250 nan 0.000 0.509 226 V N 1.272 121.187 119.914 0.003 0.000 2.671 226 V HA 0.036 4.156 4.120 0.000 0.000 0.292 226 V C -0.179 175.925 176.094 0.017 0.000 1.115 226 V CA -0.385 61.921 62.300 0.010 0.000 0.918 226 V CB 1.457 33.289 31.823 0.014 0.000 1.036 226 V HN 0.980 nan 8.190 nan 0.000 0.445 227 S N 2.433 118.140 115.700 0.013 0.000 2.648 227 S HA 0.176 4.646 4.470 0.000 0.000 0.270 227 S C 0.410 175.017 174.600 0.011 0.000 1.082 227 S CA -0.089 58.120 58.200 0.014 0.000 1.116 227 S CB 0.166 63.372 63.200 0.011 0.000 1.040 227 S HN 0.618 nan 8.310 nan 0.000 0.572 228 N N 2.090 120.795 118.700 0.008 0.000 2.414 228 N HA 0.358 5.098 4.740 0.000 0.000 0.256 228 N C 1.042 176.555 175.510 0.005 0.000 1.029 228 N CA -0.158 52.895 53.050 0.006 0.000 0.948 228 N CB 1.250 39.740 38.487 0.004 0.000 1.102 228 N HN 0.001 nan 8.380 nan 0.000 0.496 229 V N 4.603 124.520 119.914 0.004 0.000 2.380 229 V HA -0.302 3.818 4.120 0.000 0.000 0.251 229 V C 2.305 178.399 176.094 -0.000 0.000 1.063 229 V CA 1.750 64.051 62.300 0.003 0.000 1.055 229 V CB -0.587 31.237 31.823 0.000 0.000 0.657 229 V HN 0.675 nan 8.190 nan 0.000 0.455 230 R N 0.232 120.731 120.500 -0.001 0.000 2.148 230 R HA -0.242 4.098 4.340 0.000 0.000 0.230 230 R C 2.302 178.601 176.300 -0.002 0.000 1.120 230 R CA 2.194 58.292 56.100 -0.002 0.000 0.902 230 R CB -0.696 29.602 30.300 -0.002 0.000 0.839 230 R HN 0.588 nan 8.270 nan 0.000 0.431 231 E N 0.643 120.843 120.200 0.001 0.000 2.197 231 E HA -0.263 4.088 4.350 0.000 0.000 0.205 231 E C 2.118 178.719 176.600 0.001 0.000 1.029 231 E CA 1.440 57.842 56.400 0.003 0.000 0.828 231 E CB -0.265 29.439 29.700 0.007 0.000 0.737 231 E HN 0.352 nan 8.360 nan 0.000 0.464 232 L N 0.187 121.409 121.223 -0.001 0.000 2.007 232 L HA -0.179 4.161 4.340 0.000 0.000 0.205 232 L C 2.507 179.370 176.870 -0.012 0.000 1.073 232 L CA 0.716 55.553 54.840 -0.005 0.000 0.744 232 L CB -0.496 41.561 42.059 -0.002 0.000 0.898 232 L HN 0.164 nan 8.230 nan 0.000 0.435 233 L N -0.077 121.140 121.223 -0.011 0.000 2.095 233 L HA -0.291 4.049 4.340 0.000 0.000 0.229 233 L C -0.282 176.576 176.870 -0.021 0.000 1.097 233 L CA 2.057 56.888 54.840 -0.016 0.000 0.813 233 L CB -2.401 39.650 42.059 -0.012 0.000 0.907 233 L HN 0.266 nan 8.230 nan 0.000 0.445 234 P HA -0.214 nan 4.420 nan 0.000 0.216 234 P C 1.773 179.053 177.300 -0.033 0.000 1.157 234 P CA 1.959 65.046 63.100 -0.022 0.000 0.880 234 P CB -0.097 31.595 31.700 -0.014 0.000 0.791 235 I N -1.293 119.257 120.570 -0.033 0.000 2.333 235 I HA -0.152 4.018 4.170 0.000 0.000 0.246 235 I C 2.656 178.730 176.117 -0.071 0.000 1.106 235 I CA 0.890 62.158 61.300 -0.053 0.000 1.411 235 I CB -0.877 37.097 38.000 -0.043 0.000 1.082 235 I HN -0.186 nan 8.210 nan 0.000 0.420 236 L N 0.819 122.010 121.223 -0.053 0.000 2.129 236 L HA -0.238 4.102 4.340 0.000 0.000 0.212 236 L C 2.529 179.362 176.870 -0.061 0.000 1.087 236 L CA 1.572 56.379 54.840 -0.055 0.000 0.757 236 L CB -0.601 41.437 42.059 -0.035 0.000 0.896 236 L HN 0.331 nan 8.230 nan 0.000 0.434 237 E N -0.549 119.618 120.200 -0.055 0.000 2.076 237 E HA -0.193 4.157 4.350 0.000 0.000 0.190 237 E C 2.211 178.767 176.600 -0.072 0.000 0.979 237 E CA 0.796 57.164 56.400 -0.052 0.000 0.807 237 E CB -0.087 29.589 29.700 -0.039 0.000 0.761 237 E HN 0.587 nan 8.360 nan 0.000 0.454 238 Q N 0.643 120.391 119.800 -0.087 0.000 2.061 238 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 238 Q C 2.442 178.336 176.000 -0.177 0.000 0.984 238 Q CA 1.575 57.309 55.803 -0.115 0.000 0.846 238 Q CB -0.156 28.512 28.738 -0.117 0.000 0.902 238 Q HN 0.137 nan 8.270 nan 0.000 0.421 239 V N 1.211 120.998 119.914 -0.211 0.000 2.244 239 V HA -0.258 3.863 4.120 0.000 0.000 0.244 239 V C 2.389 178.380 176.094 -0.172 0.000 1.042 239 V CA 1.722 63.845 62.300 -0.295 0.000 1.006 239 V CB -1.248 30.419 31.823 -0.260 0.000 0.641 239 V HN 0.413 nan 8.190 nan 0.000 0.446 240 A N -0.585 122.172 122.820 -0.105 0.000 1.971 240 A HA -0.363 3.957 4.320 0.000 0.000 0.222 240 A C 2.143 179.696 177.584 -0.052 0.000 1.182 240 A CA 2.423 54.423 52.037 -0.061 0.000 0.649 240 A CB -0.612 18.361 19.000 -0.045 0.000 0.818 240 A HN 0.692 nan 8.150 nan 0.000 0.458 241 Q N -1.367 118.394 119.800 -0.065 0.000 2.378 241 Q HA -0.047 4.293 4.340 0.000 0.000 0.205 241 Q C 1.625 177.598 176.000 -0.045 0.000 0.954 241 Q CA 1.319 57.093 55.803 -0.048 0.000 0.901 241 Q CB -0.080 28.628 28.738 -0.049 0.000 0.981 241 Q HN 0.724 nan 8.270 nan 0.000 0.483 242 T N -0.989 113.522 114.554 -0.072 0.000 3.067 242 T HA 0.048 4.398 4.350 0.000 0.000 0.261 242 T C 1.322 176.035 174.700 0.021 0.000 1.110 242 T CA 0.802 62.878 62.100 -0.040 0.000 1.113 242 T CB 0.102 68.897 68.868 -0.121 0.000 0.917 242 T HN 0.552 nan 8.240 nan 0.000 0.499 243 G N 1.709 110.514 108.800 0.009 0.000 2.148 243 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 243 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 243 G C 0.042 174.980 174.900 0.062 0.000 0.981 243 G CA 0.042 45.160 45.100 0.029 0.000 0.670 243 G HN 0.385 nan 8.290 nan 0.000 0.528 244 K N 0.253 120.715 120.400 0.103 0.000 2.166 244 K HA 0.598 4.918 4.320 0.000 0.000 0.245 244 K C -2.351 174.341 176.600 0.153 0.000 0.967 244 K CA -2.166 54.227 56.287 0.176 0.000 0.863 244 K CB 1.350 34.093 32.500 0.404 0.000 1.107 244 K HN 0.008 nan 8.250 nan 0.000 0.436 245 P HA 0.244 nan 4.420 nan 0.000 0.273 245 P C -0.934 176.448 177.300 0.136 0.000 1.250 245 P CA -0.526 62.628 63.100 0.090 0.000 0.793 245 P CB 0.476 32.209 31.700 0.055 0.000 1.011 246 L N 0.954 122.217 121.223 0.065 0.000 2.493 246 L HA 0.592 4.932 4.340 0.000 0.000 0.265 246 L C -1.939 174.932 176.870 0.002 0.000 0.954 246 L CA -0.798 54.084 54.840 0.072 0.000 0.844 246 L CB 1.905 43.986 42.059 0.036 0.000 1.302 246 L HN 0.112 nan 8.230 nan 0.000 0.405 247 L N 5.889 127.127 121.223 0.025 0.000 2.305 247 L HA 0.674 5.014 4.340 0.000 0.000 0.284 247 L C -1.278 175.598 176.870 0.009 0.000 1.013 247 L CA -0.041 54.799 54.840 0.000 0.000 0.819 247 L CB 1.259 43.337 42.059 0.032 0.000 1.227 247 L HN 0.568 nan 8.230 nan 0.000 0.417 248 I N 6.554 127.112 120.570 -0.020 0.000 2.339 248 I HA 0.380 4.550 4.170 0.000 0.000 0.290 248 I C -0.512 175.622 176.117 0.028 0.000 0.994 248 I CA -0.306 60.993 61.300 -0.002 0.000 1.191 248 I CB 1.335 39.321 38.000 -0.023 0.000 1.343 248 I HN 0.518 nan 8.210 nan 0.000 0.458 249 I N 6.481 127.068 120.570 0.027 0.000 2.390 249 I HA 0.615 4.785 4.170 0.000 0.000 0.283 249 I C -0.020 176.087 176.117 -0.016 0.000 1.016 249 I CA -0.158 61.156 61.300 0.023 0.000 1.151 249 I CB 1.301 39.316 38.000 0.025 0.000 1.293 249 I HN 0.634 nan 8.210 nan 0.000 0.458 250 A N 4.318 127.130 122.820 -0.013 0.000 2.515 250 A HA 0.400 4.720 4.320 0.000 0.000 0.296 250 A C 0.817 178.374 177.584 -0.046 0.000 1.094 250 A CA -0.572 51.447 52.037 -0.031 0.000 0.718 250 A CB 1.511 20.504 19.000 -0.012 0.000 1.307 250 A HN 0.772 nan 8.150 nan 0.000 0.408 251 E N -0.313 119.846 120.200 -0.068 0.000 2.236 251 E HA -0.233 4.117 4.350 0.000 0.000 0.205 251 E C -0.105 176.453 176.600 -0.070 0.000 1.028 251 E CA 2.104 58.445 56.400 -0.098 0.000 0.827 251 E CB 0.090 29.730 29.700 -0.100 0.000 0.735 251 E HN 0.645 nan 8.360 nan 0.000 0.470 252 D N -2.575 117.808 120.400 -0.028 0.000 2.884 252 D HA 0.100 4.740 4.640 0.000 0.000 0.255 252 D C -2.007 174.309 176.300 0.027 0.000 1.142 252 D CA -0.456 53.547 54.000 0.006 0.000 0.726 252 D CB 1.489 42.286 40.800 -0.005 0.000 1.436 252 D HN -0.130 nan 8.370 nan 0.000 0.441 253 V N 3.214 123.164 119.914 0.060 0.000 2.357 253 V HA 0.476 4.596 4.120 0.000 0.000 0.281 253 V C 0.124 176.263 176.094 0.076 0.000 1.015 253 V CA -0.495 61.849 62.300 0.073 0.000 0.827 253 V CB 1.086 32.975 31.823 0.111 0.000 1.018 253 V HN 0.530 nan 8.190 nan 0.000 0.432 254 E N 3.292 123.522 120.200 0.050 0.000 2.447 254 E HA 0.845 5.195 4.350 0.000 0.000 0.251 254 E C 0.638 177.257 176.600 0.032 0.000 0.910 254 E CA -0.362 56.063 56.400 0.042 0.000 0.841 254 E CB 1.592 31.309 29.700 0.029 0.000 1.403 254 E HN 0.793 nan 8.360 nan 0.000 0.400 255 G N 1.285 110.098 108.800 0.023 0.000 2.594 255 G HA2 -0.453 3.507 3.960 0.000 0.000 0.297 255 G HA3 -0.453 3.507 3.960 0.000 0.000 0.297 255 G C 0.757 175.664 174.900 0.013 0.000 1.273 255 G CA 0.947 46.055 45.100 0.015 0.000 0.974 255 G HN 0.872 nan 8.290 nan 0.000 0.552 256 E N 0.355 120.560 120.200 0.008 0.000 2.268 256 E HA 0.222 4.573 4.350 0.000 0.000 0.195 256 E C 2.657 179.264 176.600 0.011 0.000 0.995 256 E CA 1.653 58.055 56.400 0.005 0.000 0.836 256 E CB -0.291 29.410 29.700 0.001 0.000 0.763 256 E HN 1.022 nan 8.360 nan 0.000 0.491 257 A N 1.651 124.483 122.820 0.019 0.000 1.902 257 A HA -0.128 4.192 4.320 0.000 0.000 0.217 257 A C 2.205 179.817 177.584 0.046 0.000 1.181 257 A CA 1.322 53.375 52.037 0.026 0.000 0.623 257 A CB -0.557 18.459 19.000 0.026 0.000 0.818 257 A HN 0.312 nan 8.150 nan 0.000 0.443 258 L N -0.387 120.872 121.223 0.060 0.000 2.044 258 L HA 0.061 4.402 4.340 0.000 0.000 0.205 258 L C 2.699 179.615 176.870 0.076 0.000 1.075 258 L CA 2.045 56.947 54.840 0.104 0.000 0.747 258 L CB -0.862 41.257 42.059 0.099 0.000 0.903 258 L HN 0.335 nan 8.230 nan 0.000 0.435 259 A N -1.209 121.624 122.820 0.021 0.000 1.927 259 A HA -0.274 4.046 4.320 0.000 0.000 0.220 259 A C 2.219 179.796 177.584 -0.011 0.000 1.185 259 A CA 2.569 54.593 52.037 -0.021 0.000 0.639 259 A CB -1.357 17.626 19.000 -0.027 0.000 0.820 259 A HN 0.555 nan 8.150 nan 0.000 0.451 260 T N 0.601 115.162 114.554 0.012 0.000 2.569 260 T HA -0.168 4.182 4.350 0.000 0.000 0.263 260 T C 1.830 176.549 174.700 0.031 0.000 1.074 260 T CA 1.620 63.727 62.100 0.012 0.000 1.176 260 T CB -0.633 68.243 68.868 0.012 0.000 0.863 260 T HN 0.372 nan 8.240 nan 0.000 0.410 261 L N 0.797 122.057 121.223 0.062 0.000 2.064 261 L HA -0.192 4.148 4.340 0.000 0.000 0.216 261 L C 2.688 179.658 176.870 0.168 0.000 1.077 261 L CA 1.142 56.035 54.840 0.088 0.000 0.766 261 L CB -0.982 41.138 42.059 0.102 0.000 0.890 261 L HN 0.152 nan 8.230 nan 0.000 0.435 262 V N -0.921 119.111 119.914 0.196 0.000 2.237 262 V HA -0.258 3.862 4.120 0.000 0.000 0.245 262 V C 2.398 178.496 176.094 0.008 0.000 1.046 262 V CA 1.805 64.180 62.300 0.124 0.000 1.007 262 V CB -0.418 31.321 31.823 -0.139 0.000 0.638 262 V HN 0.209 nan 8.190 nan 0.000 0.445 263 V N 0.870 120.760 119.914 -0.041 0.000 2.282 263 V HA -0.303 3.818 4.120 0.000 0.000 0.249 263 V C 2.278 178.369 176.094 -0.005 0.000 1.057 263 V CA 2.366 64.639 62.300 -0.045 0.000 1.032 263 V CB -0.995 30.802 31.823 -0.043 0.000 0.645 263 V HN 0.596 nan 8.190 nan 0.000 0.447 264 N N 0.282 118.989 118.700 0.011 0.000 2.166 264 N HA -0.194 4.546 4.740 0.000 0.000 0.186 264 N C 1.889 177.416 175.510 0.028 0.000 1.019 264 N CA 1.558 54.616 53.050 0.014 0.000 0.856 264 N CB -0.210 38.282 38.487 0.008 0.000 0.993 264 N HN 0.474 nan 8.380 nan 0.000 0.426 265 K N 2.060 122.494 120.400 0.057 0.000 1.985 265 K HA -0.012 4.309 4.320 0.000 0.000 0.210 265 K C 2.004 178.648 176.600 0.074 0.000 1.047 265 K CA 1.102 57.438 56.287 0.083 0.000 0.932 265 K CB -0.727 31.885 32.500 0.187 0.000 0.716 265 K HN 0.080 nan 8.250 nan 0.000 0.439 266 L N 0.218 121.483 121.223 0.070 0.000 2.265 266 L HA -0.097 4.243 4.340 0.000 0.000 0.215 266 L C 2.571 179.462 176.870 0.034 0.000 1.117 266 L CA 1.015 55.889 54.840 0.057 0.000 0.782 266 L CB -0.284 41.796 42.059 0.035 0.000 0.914 266 L HN 0.168 nan 8.230 nan 0.000 0.441 267 R N -0.035 120.479 120.500 0.023 0.000 2.075 267 R HA 0.013 4.353 4.340 0.000 0.000 0.226 267 R C 1.483 177.793 176.300 0.016 0.000 1.114 267 R CA 1.259 57.367 56.100 0.014 0.000 0.972 267 R CB -0.070 30.234 30.300 0.007 0.000 0.869 267 R HN 0.318 nan 8.270 nan 0.000 0.437 268 G N -2.272 106.540 108.800 0.020 0.000 2.192 268 G HA2 -0.237 3.723 3.960 0.000 0.000 0.193 268 G HA3 -0.237 3.723 3.960 0.000 0.000 0.193 268 G C 0.958 175.865 174.900 0.012 0.000 0.999 268 G CA 0.447 45.557 45.100 0.018 0.000 0.659 268 G HN 0.333 nan 8.290 nan 0.000 0.503 269 T N -0.340 114.219 114.554 0.009 0.000 2.622 269 T HA 0.136 4.486 4.350 0.000 0.000 0.266 269 T C 0.658 175.358 174.700 0.000 0.000 1.047 269 T CA 1.804 63.905 62.100 0.002 0.000 1.159 269 T CB 0.022 68.890 68.868 -0.000 0.000 0.863 269 T HN 0.739 nan 8.240 nan 0.000 0.422 270 L N 0.958 122.182 121.223 0.002 0.000 2.464 270 L HA 0.470 4.810 4.340 0.000 0.000 0.266 270 L C -0.742 176.129 176.870 0.001 0.000 0.965 270 L CA -0.748 54.090 54.840 -0.003 0.000 0.833 270 L CB 2.025 44.074 42.059 -0.016 0.000 1.296 270 L HN 0.117 nan 8.230 nan 0.000 0.405 271 S N 4.496 120.198 115.700 0.003 0.000 2.411 271 S HA 0.779 5.249 4.470 0.000 0.000 0.294 271 S C -0.220 174.362 174.600 -0.029 0.000 1.115 271 S CA -0.090 58.111 58.200 0.003 0.000 1.071 271 S CB 0.492 63.702 63.200 0.017 0.000 0.967 271 S HN 0.949 nan 8.310 nan 0.000 0.488 272 V N -0.726 119.138 119.914 -0.083 0.000 3.165 272 V HA 1.065 5.185 4.120 0.000 0.000 0.309 272 V C -0.424 175.416 176.094 -0.424 0.000 1.267 272 V CA -0.922 61.263 62.300 -0.192 0.000 1.067 272 V CB 1.075 32.780 31.823 -0.197 0.000 1.082 272 V HN 1.482 nan 8.190 nan 0.000 0.451 273 A N 0.015 122.486 122.820 -0.581 0.000 2.565 273 A HA 0.958 5.278 4.320 0.000 0.000 0.298 273 A C -0.594 176.666 177.584 -0.540 0.000 1.062 273 A CA -0.061 51.450 52.037 -0.876 0.000 0.723 273 A CB 1.118 19.981 19.000 -0.228 0.000 1.282 273 A HN 2.479 nan 8.150 nan 0.000 0.400 274 A N 1.116 123.650 122.820 -0.476 0.000 2.324 274 A HA 0.832 5.152 4.320 0.000 0.000 0.330 274 A C -0.744 176.987 177.584 0.244 0.000 1.165 274 A CA -0.557 51.506 52.037 0.043 0.000 0.813 274 A CB 1.168 20.298 19.000 0.217 0.000 1.197 274 A HN 1.662 nan 8.150 nan 0.000 0.484 275 V N 2.972 122.998 119.914 0.187 0.000 2.733 275 V HA 0.259 4.379 4.120 0.000 0.000 0.306 275 V C -0.157 176.032 176.094 0.158 0.000 1.084 275 V CA -0.957 61.479 62.300 0.225 0.000 0.905 275 V CB 2.001 33.998 31.823 0.291 0.000 1.010 275 V HN 1.005 nan 8.190 nan 0.000 0.424 276 K N 2.341 122.821 120.400 0.133 0.000 2.336 276 K HA 0.525 4.845 4.320 0.000 0.000 0.262 276 K C 0.573 177.145 176.600 -0.047 0.000 0.992 276 K CA 0.080 56.393 56.287 0.043 0.000 0.927 276 K CB 0.588 33.114 32.500 0.044 0.000 0.956 276 K HN 0.875 nan 8.250 nan 0.000 0.495 277 A N 3.449 126.194 122.820 -0.125 0.000 2.492 277 A HA 0.061 4.381 4.320 0.000 0.000 0.236 277 A C -1.283 176.119 177.584 -0.303 0.000 1.078 277 A CA -0.871 51.023 52.037 -0.238 0.000 0.773 277 A CB -0.361 18.523 19.000 -0.194 0.000 1.023 277 A HN 0.579 nan 8.150 nan 0.000 0.504 278 P HA -0.058 nan 4.420 nan 0.000 0.198 278 P C 1.290 178.571 177.300 -0.031 0.000 1.020 278 P CA 1.239 64.118 63.100 -0.369 0.000 0.835 278 P CB -0.469 30.993 31.700 -0.397 0.000 0.659 279 G N -0.881 107.937 108.800 0.030 0.000 2.394 279 G HA2 0.247 4.207 3.960 0.000 0.000 0.256 279 G HA3 0.247 4.207 3.960 0.000 0.000 0.256 279 G C -0.399 174.721 174.900 0.366 0.000 1.504 279 G CA 0.079 45.292 45.100 0.189 0.000 1.051 279 G HN 0.227 nan 8.290 nan 0.000 0.550 280 F N -2.221 117.718 119.950 -0.018 0.000 2.790 280 F HA 0.611 5.138 4.527 0.000 0.000 0.337 280 F C 1.173 176.968 175.800 -0.008 0.000 1.163 280 F CA 0.046 58.040 58.000 -0.010 0.000 0.997 280 F CB 0.905 39.908 39.000 0.005 0.000 1.437 280 F HN 1.032 nan 8.300 nan 0.000 0.512 281 G N 1.126 110.035 108.800 0.182 0.000 2.602 281 G HA2 -0.310 3.650 3.960 0.000 0.000 0.317 281 G HA3 -0.310 3.650 3.960 0.000 0.000 0.317 281 G C 0.497 175.422 174.900 0.043 0.000 1.327 281 G CA 0.742 45.899 45.100 0.095 0.000 0.971 281 G HN 0.628 nan 8.290 nan 0.000 0.540 282 D N 0.895 121.318 120.400 0.038 0.000 2.363 282 D HA -0.006 4.634 4.640 0.000 0.000 0.226 282 D C 2.443 178.752 176.300 0.014 0.000 1.020 282 D CA 0.970 54.980 54.000 0.017 0.000 0.892 282 D CB -0.023 40.786 40.800 0.016 0.000 0.900 282 D HN 0.646 nan 8.370 nan 0.000 0.531 283 R N 1.503 122.022 120.500 0.031 0.000 2.127 283 R HA -0.005 4.335 4.340 0.000 0.000 0.217 283 R C 2.066 178.375 176.300 0.015 0.000 1.074 283 R CA 0.410 56.524 56.100 0.024 0.000 0.991 283 R CB -0.291 30.028 30.300 0.032 0.000 0.895 283 R HN 0.078 nan 8.270 nan 0.000 0.450 284 R N 1.020 121.528 120.500 0.014 0.000 2.189 284 R HA 0.038 4.378 4.340 0.000 0.000 0.218 284 R C 1.465 177.731 176.300 -0.058 0.000 1.074 284 R CA 1.018 57.099 56.100 -0.031 0.000 0.991 284 R CB -0.137 30.128 30.300 -0.059 0.000 0.883 284 R HN 0.193 nan 8.270 nan 0.000 0.457 285 K N 0.646 121.021 120.400 -0.042 0.000 2.062 285 K HA -0.038 4.282 4.320 0.000 0.000 0.205 285 K C 1.877 178.450 176.600 -0.045 0.000 1.051 285 K CA 1.099 57.356 56.287 -0.049 0.000 0.941 285 K CB 0.083 32.562 32.500 -0.035 0.000 0.719 285 K HN 0.176 nan 8.250 nan 0.000 0.440 286 E N 0.451 120.635 120.200 -0.027 0.000 2.274 286 E HA -0.069 4.281 4.350 0.000 0.000 0.194 286 E C 1.873 178.462 176.600 -0.019 0.000 0.996 286 E CA 0.912 57.300 56.400 -0.020 0.000 0.840 286 E CB 0.104 29.800 29.700 -0.006 0.000 0.772 286 E HN 0.361 nan 8.360 nan 0.000 0.491 287 M N -0.131 119.458 119.600 -0.018 0.000 2.287 287 M HA -0.017 4.463 4.480 0.000 0.000 0.266 287 M C 2.312 178.567 176.300 -0.076 0.000 1.079 287 M CA 0.652 55.950 55.300 -0.003 0.000 1.146 287 M CB -0.092 32.524 32.600 0.026 0.000 1.374 287 M HN 0.054 nan 8.290 nan 0.000 0.435 288 L N 0.314 121.475 121.223 -0.102 0.000 2.013 288 L HA -0.279 4.061 4.340 0.000 0.000 0.212 288 L C 2.441 179.234 176.870 -0.130 0.000 1.073 288 L CA 1.516 56.277 54.840 -0.132 0.000 0.753 288 L CB -0.698 41.289 42.059 -0.120 0.000 0.890 288 L HN 0.306 nan 8.230 nan 0.000 0.432 289 K N -0.246 120.093 120.400 -0.103 0.000 2.147 289 K HA -0.188 4.132 4.320 0.000 0.000 0.205 289 K C 1.623 178.160 176.600 -0.105 0.000 1.049 289 K CA 1.630 57.859 56.287 -0.096 0.000 0.936 289 K CB -0.218 32.240 32.500 -0.069 0.000 0.722 289 K HN 0.308 nan 8.250 nan 0.000 0.446 290 D N 1.000 121.336 120.400 -0.107 0.000 2.097 290 D HA -0.098 4.542 4.640 0.000 0.000 0.195 290 D C 1.833 177.962 176.300 -0.284 0.000 0.989 290 D CA 0.960 54.886 54.000 -0.124 0.000 0.827 290 D CB -0.141 40.640 40.800 -0.032 0.000 0.966 290 D HN 0.104 nan 8.370 nan 0.000 0.456 291 I N 0.871 121.207 120.570 -0.389 0.000 2.208 291 I HA -0.299 3.872 4.170 0.000 0.000 0.245 291 I C 2.384 178.357 176.117 -0.241 0.000 1.097 291 I CA 1.015 62.043 61.300 -0.454 0.000 1.363 291 I CB -0.343 37.484 38.000 -0.289 0.000 1.051 291 I HN -0.032 nan 8.210 nan 0.000 0.413 292 A N 1.122 123.839 122.820 -0.171 0.000 1.842 292 A HA -0.257 4.063 4.320 0.000 0.000 0.217 292 A C 2.574 180.096 177.584 -0.103 0.000 1.206 292 A CA 2.309 54.274 52.037 -0.119 0.000 0.630 292 A CB -1.237 17.697 19.000 -0.111 0.000 0.839 292 A HN 0.429 nan 8.150 nan 0.000 0.447 293 A N -1.064 121.698 122.820 -0.097 0.000 2.032 293 A HA -0.019 4.301 4.320 0.000 0.000 0.221 293 A C 2.103 179.647 177.584 -0.065 0.000 1.165 293 A CA 2.052 54.047 52.037 -0.068 0.000 0.645 293 A CB -0.756 18.213 19.000 -0.052 0.000 0.807 293 A HN 0.513 nan 8.150 nan 0.000 0.453 294 V N -0.376 119.478 119.914 -0.099 0.000 2.725 294 V HA -0.110 4.011 4.120 0.000 0.000 0.247 294 V C 2.678 178.734 176.094 -0.064 0.000 1.058 294 V CA 2.041 64.296 62.300 -0.076 0.000 1.080 294 V CB -0.753 31.001 31.823 -0.114 0.000 0.713 294 V HN 0.792 nan 8.190 nan 0.000 0.465 295 T N -2.928 111.577 114.554 -0.081 0.000 3.031 295 T HA 0.336 4.686 4.350 0.000 0.000 0.254 295 T C 1.690 176.355 174.700 -0.059 0.000 1.060 295 T CA 1.156 63.217 62.100 -0.066 0.000 1.135 295 T CB 0.639 69.469 68.868 -0.064 0.000 0.896 295 T HN 0.806 nan 8.240 nan 0.000 0.472 296 G N 0.877 109.644 108.800 -0.055 0.000 2.238 296 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 296 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 296 G C 0.609 175.489 174.900 -0.033 0.000 0.996 296 G CA -0.011 45.064 45.100 -0.041 0.000 0.632 296 G HN 0.929 nan 8.290 nan 0.000 0.503 297 G N -0.442 108.337 108.800 -0.035 0.000 2.590 297 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 297 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 297 G C -0.059 174.810 174.900 -0.052 0.000 1.337 297 G CA 1.041 46.128 45.100 -0.023 0.000 1.030 297 G HN 0.764 nan 8.290 nan 0.000 0.534 298 T N -0.473 114.039 114.554 -0.069 0.000 2.841 298 T HA 0.431 4.781 4.350 0.000 0.000 0.283 298 T C -0.026 174.557 174.700 -0.195 0.000 1.000 298 T CA -0.374 61.642 62.100 -0.139 0.000 0.977 298 T CB 1.784 70.560 68.868 -0.155 0.000 0.979 298 T HN 0.373 nan 8.240 nan 0.000 0.446 299 V N 3.958 123.728 119.914 -0.241 0.000 2.555 299 V HA 0.265 4.385 4.120 0.000 0.000 0.286 299 V C 0.701 176.573 176.094 -0.371 0.000 1.044 299 V CA -0.413 61.745 62.300 -0.237 0.000 1.026 299 V CB 0.495 32.204 31.823 -0.190 0.000 0.981 299 V HN 0.818 nan 8.190 nan 0.000 0.480 300 I N 3.898 124.319 120.570 -0.250 0.000 2.204 300 I HA 0.065 4.235 4.170 0.000 0.000 0.291 300 I C 0.634 176.672 176.117 -0.130 0.000 1.153 300 I CA 0.258 61.429 61.300 -0.216 0.000 1.546 300 I CB -0.188 37.776 38.000 -0.059 0.000 1.490 300 I HN 0.614 nan 8.210 nan 0.000 0.697 301 S N 3.698 119.278 115.700 -0.200 0.000 2.507 301 S HA -0.019 4.451 4.470 0.000 0.000 0.299 301 S C 1.489 176.115 174.600 0.044 0.000 1.214 301 S CA -0.396 57.761 58.200 -0.072 0.000 1.137 301 S CB 0.163 63.316 63.200 -0.079 0.000 1.009 301 S HN 0.675 nan 8.310 nan 0.000 0.512 302 E N 2.258 122.476 120.200 0.030 0.000 2.333 302 E HA -0.232 4.119 4.350 0.000 0.000 0.198 302 E C 0.695 177.328 176.600 0.055 0.000 1.007 302 E CA 1.335 57.765 56.400 0.050 0.000 0.845 302 E CB -0.158 29.554 29.700 0.021 0.000 0.766 302 E HN 0.747 nan 8.360 nan 0.000 0.507 303 E N 0.250 120.477 120.200 0.046 0.000 2.496 303 E HA 0.155 4.505 4.350 0.000 0.000 0.200 303 E C 1.001 177.640 176.600 0.064 0.000 1.016 303 E CA -0.166 56.260 56.400 0.043 0.000 0.962 303 E CB 0.654 30.367 29.700 0.021 0.000 1.071 303 E HN 0.277 nan 8.360 nan 0.000 0.457 304 L N 0.031 121.325 121.223 0.119 0.000 2.781 304 L HA 0.508 4.848 4.340 0.000 0.000 0.245 304 L C 0.838 177.854 176.870 0.243 0.000 1.118 304 L CA 1.034 55.979 54.840 0.174 0.000 0.918 304 L CB 0.775 42.945 42.059 0.185 0.000 1.246 304 L HN 0.285 nan 8.230 nan 0.000 0.526 305 G N 0.154 109.085 108.800 0.218 0.000 2.600 305 G HA2 -0.199 3.762 3.960 0.000 0.000 0.251 305 G HA3 -0.199 3.762 3.960 0.000 0.000 0.251 305 G C -0.582 174.325 174.900 0.012 0.000 1.142 305 G CA -0.103 45.051 45.100 0.090 0.000 0.994 305 G HN 0.091 nan 8.290 nan 0.000 0.511 306 F N -0.139 119.805 119.950 -0.010 0.000 2.569 306 F HA 0.617 5.144 4.527 0.000 0.000 0.312 306 F C 0.377 176.170 175.800 -0.011 0.000 1.109 306 F CA -0.901 57.093 58.000 -0.010 0.000 0.919 306 F CB 2.209 41.203 39.000 -0.011 0.000 1.211 306 F HN 0.011 nan 8.300 nan 0.000 0.446 307 K N 2.877 123.353 120.400 0.126 0.000 2.206 307 K HA 0.315 4.635 4.320 0.000 0.000 0.264 307 K C 0.555 177.207 176.600 0.086 0.000 0.967 307 K CA -0.751 55.581 56.287 0.075 0.000 0.844 307 K CB 2.150 34.663 32.500 0.021 0.000 1.099 307 K HN 0.556 nan 8.250 nan 0.000 0.441 308 L N 4.472 125.732 121.223 0.062 0.000 2.042 308 L HA -0.220 4.120 4.340 0.000 0.000 0.210 308 L C 1.977 178.867 176.870 0.033 0.000 1.076 308 L CA 1.999 56.867 54.840 0.047 0.000 0.749 308 L CB -0.463 41.612 42.059 0.026 0.000 0.893 308 L HN 0.784 nan 8.230 nan 0.000 0.432 309 E N -1.470 118.744 120.200 0.022 0.000 2.160 309 E HA -0.226 4.124 4.350 0.000 0.000 0.195 309 E C 0.849 177.455 176.600 0.010 0.000 0.991 309 E CA 1.384 57.791 56.400 0.010 0.000 0.810 309 E CB -0.648 29.054 29.700 0.004 0.000 0.742 309 E HN 0.572 nan 8.360 nan 0.000 0.466 310 N N 1.130 119.842 118.700 0.019 0.000 2.313 310 N HA 0.182 4.922 4.740 0.000 0.000 0.207 310 N C -0.162 175.372 175.510 0.040 0.000 1.141 310 N CA 0.419 53.478 53.050 0.014 0.000 0.830 310 N CB 0.635 39.118 38.487 -0.007 0.000 1.008 310 N HN 0.215 nan 8.380 nan 0.000 0.481 311 A N 0.360 123.209 122.820 0.049 0.000 2.346 311 A HA 0.543 4.863 4.320 0.000 0.000 0.252 311 A C 0.456 178.060 177.584 0.033 0.000 1.089 311 A CA 0.278 52.353 52.037 0.064 0.000 0.797 311 A CB 0.406 19.434 19.000 0.048 0.000 1.047 311 A HN 0.146 nan 8.150 nan 0.000 0.494 312 T N 0.550 115.126 114.554 0.037 0.000 2.883 312 T HA 0.402 4.752 4.350 0.000 0.000 0.301 312 T C 1.041 175.742 174.700 0.001 0.000 1.158 312 T CA -0.692 61.416 62.100 0.012 0.000 1.007 312 T CB 1.210 70.094 68.868 0.028 0.000 1.186 312 T HN 0.418 nan 8.240 nan 0.000 0.499 313 L N 1.160 122.362 121.223 -0.035 0.000 2.353 313 L HA -0.106 4.234 4.340 0.000 0.000 0.220 313 L C 2.723 179.629 176.870 0.060 0.000 1.133 313 L CA 1.260 56.069 54.840 -0.051 0.000 0.798 313 L CB -0.643 41.342 42.059 -0.124 0.000 0.922 313 L HN 0.842 nan 8.230 nan 0.000 0.445 314 S N 0.647 116.377 115.700 0.050 0.000 2.383 314 S HA -0.180 4.290 4.470 0.000 0.000 0.227 314 S C 1.542 176.186 174.600 0.073 0.000 1.026 314 S CA 0.835 59.075 58.200 0.066 0.000 0.981 314 S CB -0.334 62.898 63.200 0.052 0.000 0.818 314 S HN 0.605 nan 8.310 nan 0.000 0.472 315 M N 0.714 120.355 119.600 0.069 0.000 3.007 315 M HA 0.525 5.005 4.480 0.000 0.000 0.288 315 M C -0.736 175.593 176.300 0.048 0.000 1.246 315 M CA -0.147 55.185 55.300 0.054 0.000 1.040 315 M CB -0.163 32.475 32.600 0.063 0.000 1.254 315 M HN 0.075 nan 8.290 nan 0.000 0.517 316 L N 0.782 122.064 121.223 0.098 0.000 2.342 316 L HA 0.804 5.144 4.340 0.000 0.000 0.271 316 L C 0.544 177.487 176.870 0.122 0.000 1.008 316 L CA -0.928 53.998 54.840 0.143 0.000 0.818 316 L CB 2.080 44.314 42.059 0.291 0.000 1.296 316 L HN 0.459 nan 8.230 nan 0.000 0.427 317 G N 1.288 110.132 108.800 0.073 0.000 2.503 317 G HA2 0.496 4.456 3.960 0.000 0.000 0.257 317 G HA3 0.496 4.456 3.960 0.000 0.000 0.257 317 G C -0.796 174.070 174.900 -0.057 0.000 1.214 317 G CA -0.293 44.808 45.100 0.001 0.000 0.839 317 G HN 0.613 nan 8.290 nan 0.000 0.559 318 R N 0.063 120.486 120.500 -0.128 0.000 2.621 318 R HA 0.634 4.974 4.340 0.000 0.000 0.284 318 R C -0.883 175.316 176.300 -0.168 0.000 0.998 318 R CA -0.467 55.478 56.100 -0.258 0.000 0.895 318 R CB 1.854 31.950 30.300 -0.339 0.000 1.195 318 R HN 0.815 nan 8.270 nan 0.000 0.450 319 A N 2.072 124.793 122.820 -0.166 0.000 2.539 319 A HA 0.251 4.571 4.320 0.000 0.000 0.296 319 A C 0.113 177.640 177.584 -0.096 0.000 1.073 319 A CA -0.665 51.312 52.037 -0.100 0.000 0.700 319 A CB 1.830 20.795 19.000 -0.060 0.000 1.296 319 A HN 0.968 nan 8.150 nan 0.000 0.405 320 E N 0.210 120.371 120.200 -0.066 0.000 2.268 320 E HA -0.035 4.315 4.350 0.000 0.000 0.195 320 E C 0.664 177.240 176.600 -0.040 0.000 0.995 320 E CA 0.964 57.332 56.400 -0.053 0.000 0.836 320 E CB 0.149 29.826 29.700 -0.039 0.000 0.763 320 E HN 0.507 nan 8.360 nan 0.000 0.491 321 R N -1.425 119.055 120.500 -0.033 0.000 2.728 321 R HA 0.379 4.719 4.340 0.000 0.000 0.274 321 R C -2.185 174.105 176.300 -0.016 0.000 1.032 321 R CA -0.639 55.448 56.100 -0.021 0.000 0.866 321 R CB 1.860 32.152 30.300 -0.015 0.000 1.263 321 R HN -0.052 nan 8.270 nan 0.000 0.475 322 V N 2.531 122.440 119.914 -0.008 0.000 2.697 322 V HA 0.496 4.616 4.120 0.000 0.000 0.300 322 V C -0.931 175.165 176.094 0.003 0.000 1.115 322 V CA -0.728 61.569 62.300 -0.006 0.000 0.912 322 V CB 2.017 33.841 31.823 0.002 0.000 1.024 322 V HN 0.665 nan 8.190 nan 0.000 0.431 323 R N 4.730 125.224 120.500 -0.010 0.000 2.445 323 R HA 0.779 5.119 4.340 0.000 0.000 0.308 323 R C -1.205 175.093 176.300 -0.004 0.000 0.961 323 R CA -0.606 55.495 56.100 0.002 0.000 0.862 323 R CB 2.202 32.494 30.300 -0.012 0.000 1.144 323 R HN 0.596 nan 8.270 nan 0.000 0.447 324 I N 2.309 122.913 120.570 0.056 0.000 2.468 324 I HA 0.239 4.409 4.170 0.000 0.000 0.284 324 I C -0.249 175.906 176.117 0.063 0.000 1.038 324 I CA -0.505 60.834 61.300 0.064 0.000 1.083 324 I CB 2.270 40.386 38.000 0.194 0.000 1.223 324 I HN 0.528 nan 8.210 nan 0.000 0.443 325 T N 3.689 118.160 114.554 -0.139 0.000 2.897 325 T HA 0.179 4.529 4.350 0.000 0.000 0.278 325 T C 1.159 175.413 174.700 -0.744 0.000 0.981 325 T CA -0.776 61.187 62.100 -0.228 0.000 0.973 325 T CB 1.902 70.692 68.868 -0.129 0.000 1.092 325 T HN 0.590 nan 8.240 nan 0.000 0.543 326 K N 0.875 120.890 120.400 -0.642 0.000 2.293 326 K HA -0.193 4.128 4.320 0.000 0.000 0.204 326 K C 0.489 176.816 176.600 -0.454 0.000 1.045 326 K CA 1.992 57.865 56.287 -0.690 0.000 0.933 326 K CB -0.025 32.396 32.500 -0.133 0.000 0.736 326 K HN 0.751 nan 8.250 nan 0.000 0.463 327 D N -1.695 118.525 120.400 -0.301 0.000 2.615 327 D HA 0.041 4.681 4.640 0.000 0.000 0.274 327 D C -0.646 175.594 176.300 -0.101 0.000 1.512 327 D CA -0.281 53.628 54.000 -0.151 0.000 0.803 327 D CB 0.092 40.845 40.800 -0.078 0.000 1.182 327 D HN 0.203 nan 8.370 nan 0.000 0.473 328 E N 0.297 120.409 120.200 -0.148 0.000 2.343 328 E HA 0.441 4.791 4.350 0.000 0.000 0.278 328 E C -1.537 174.955 176.600 -0.180 0.000 0.910 328 E CA -0.342 55.981 56.400 -0.127 0.000 0.757 328 E CB 2.348 31.981 29.700 -0.113 0.000 1.218 328 E HN -0.142 nan 8.360 nan 0.000 0.435 329 T N 2.102 116.470 114.554 -0.310 0.000 2.861 329 T HA 0.494 4.844 4.350 0.000 0.000 0.287 329 T C -1.125 173.289 174.700 -0.477 0.000 1.003 329 T CA -0.499 61.350 62.100 -0.419 0.000 0.977 329 T CB 1.725 70.220 68.868 -0.621 0.000 0.996 329 T HN 0.350 nan 8.240 nan 0.000 0.448 330 T N 3.327 117.723 114.554 -0.264 0.000 2.890 330 T HA 0.469 4.820 4.350 0.000 0.000 0.295 330 T C -0.146 174.501 174.700 -0.088 0.000 0.993 330 T CA -0.493 61.504 62.100 -0.173 0.000 0.979 330 T CB 0.524 69.329 68.868 -0.106 0.000 0.967 330 T HN 0.460 nan 8.240 nan 0.000 0.441 331 I N 3.914 124.465 120.570 -0.032 0.000 2.282 331 I HA 0.278 4.449 4.170 0.000 0.000 0.290 331 I C 0.120 176.251 176.117 0.024 0.000 1.090 331 I CA -0.646 60.662 61.300 0.013 0.000 1.231 331 I CB 0.583 38.618 38.000 0.059 0.000 1.434 331 I HN 0.281 nan 8.210 nan 0.000 0.487 332 V N 4.655 124.570 119.914 0.001 0.000 2.785 332 V HA 0.372 4.492 4.120 0.000 0.000 0.300 332 V C 1.268 177.358 176.094 -0.007 0.000 1.062 332 V CA -0.208 62.092 62.300 0.001 0.000 1.029 332 V CB 1.313 33.131 31.823 -0.008 0.000 1.024 332 V HN 1.004 nan 8.190 nan 0.000 0.477 333 G N 3.093 111.889 108.800 -0.006 0.000 2.395 333 G HA2 -0.155 3.805 3.960 0.000 0.000 0.300 333 G HA3 -0.155 3.805 3.960 0.000 0.000 0.300 333 G C 0.562 175.447 174.900 -0.026 0.000 0.998 333 G CA 0.099 45.189 45.100 -0.017 0.000 1.046 333 G HN 1.455 nan 8.290 nan 0.000 0.513 334 G N -0.563 108.228 108.800 -0.014 0.000 2.414 334 G HA2 0.406 4.367 3.960 0.000 0.000 0.236 334 G HA3 0.406 4.367 3.960 0.000 0.000 0.236 334 G C 0.813 175.690 174.900 -0.038 0.000 1.293 334 G CA -0.338 44.745 45.100 -0.028 0.000 0.869 334 G HN 0.290 nan 8.290 nan 0.000 0.556 335 K N 1.891 122.257 120.400 -0.056 0.000 2.417 335 K HA 0.094 4.414 4.320 0.000 0.000 0.196 335 K C 1.601 178.175 176.600 -0.043 0.000 1.023 335 K CA 0.115 56.370 56.287 -0.054 0.000 1.122 335 K CB 0.242 32.695 32.500 -0.078 0.000 0.850 335 K HN 0.546 nan 8.250 nan 0.000 0.521 336 G N 1.633 110.410 108.800 -0.040 0.000 2.670 336 G HA2 -0.155 3.805 3.960 0.000 0.000 0.233 336 G HA3 -0.155 3.805 3.960 0.000 0.000 0.233 336 G C -0.339 174.547 174.900 -0.024 0.000 1.251 336 G CA -0.226 44.853 45.100 -0.034 0.000 0.849 336 G HN 0.152 nan 8.290 nan 0.000 0.588 337 K N 0.602 120.989 120.400 -0.021 0.000 2.297 337 K HA 0.119 4.439 4.320 0.000 0.000 0.286 337 K C 1.534 178.128 176.600 -0.010 0.000 1.053 337 K CA -0.402 55.876 56.287 -0.014 0.000 0.940 337 K CB 0.774 33.267 32.500 -0.012 0.000 1.019 337 K HN 0.573 nan 8.250 nan 0.000 0.475 338 K N 2.836 123.231 120.400 -0.007 0.000 2.059 338 K HA -0.258 4.062 4.320 0.000 0.000 0.212 338 K C 0.837 177.436 176.600 -0.002 0.000 1.050 338 K CA 2.142 58.427 56.287 -0.003 0.000 0.927 338 K CB 0.173 32.672 32.500 -0.002 0.000 0.714 338 K HN 0.550 nan 8.250 nan 0.000 0.447 339 E N 0.780 120.978 120.200 -0.003 0.000 2.153 339 E HA -0.159 4.191 4.350 0.000 0.000 0.194 339 E C 1.538 178.136 176.600 -0.003 0.000 0.988 339 E CA 1.631 58.030 56.400 -0.002 0.000 0.811 339 E CB -0.135 29.564 29.700 -0.001 0.000 0.746 339 E HN 0.406 nan 8.360 nan 0.000 0.466 340 D N -0.231 120.165 120.400 -0.007 0.000 2.144 340 D HA -0.082 4.558 4.640 0.000 0.000 0.200 340 D C 1.688 177.982 176.300 -0.009 0.000 0.978 340 D CA 0.780 54.774 54.000 -0.011 0.000 0.833 340 D CB 0.022 40.811 40.800 -0.019 0.000 0.961 340 D HN 0.153 nan 8.370 nan 0.000 0.470 341 I N 0.738 121.305 120.570 -0.005 0.000 2.094 341 I HA -0.214 3.956 4.170 0.000 0.000 0.234 341 I C 2.231 178.353 176.117 0.009 0.000 1.063 341 I CA 1.070 62.372 61.300 0.004 0.000 1.328 341 I CB -0.330 37.676 38.000 0.011 0.000 1.058 341 I HN -0.023 nan 8.210 nan 0.000 0.400 342 E N 1.018 121.223 120.200 0.008 0.000 2.108 342 E HA -0.312 4.038 4.350 0.000 0.000 0.203 342 E C 2.202 178.806 176.600 0.007 0.000 1.022 342 E CA 1.694 58.100 56.400 0.009 0.000 0.823 342 E CB -0.310 29.394 29.700 0.006 0.000 0.744 342 E HN 0.561 nan 8.360 nan 0.000 0.456 343 A N 0.915 123.737 122.820 0.004 0.000 2.015 343 A HA -0.139 4.181 4.320 0.000 0.000 0.219 343 A C 2.069 179.654 177.584 0.003 0.000 1.163 343 A CA 1.279 53.318 52.037 0.003 0.000 0.646 343 A CB -0.234 18.766 19.000 0.000 0.000 0.806 343 A HN -0.023 nan 8.150 nan 0.000 0.448 344 R N 0.040 120.542 120.500 0.003 0.000 2.119 344 R HA 0.149 4.489 4.340 0.000 0.000 0.222 344 R C 1.686 177.994 176.300 0.014 0.000 1.088 344 R CA 1.151 57.253 56.100 0.004 0.000 0.984 344 R CB -0.608 29.692 30.300 0.000 0.000 0.884 344 R HN 0.580 nan 8.270 nan 0.000 0.447 345 I N 0.500 121.080 120.570 0.017 0.000 2.141 345 I HA -0.237 3.933 4.170 0.000 0.000 0.236 345 I C 1.213 177.339 176.117 0.014 0.000 1.071 345 I CA 1.150 62.463 61.300 0.021 0.000 1.345 345 I CB -0.356 37.658 38.000 0.023 0.000 1.066 345 I HN 0.173 nan 8.210 nan 0.000 0.406 346 N N 1.262 119.968 118.700 0.011 0.000 2.651 346 N HA -0.119 4.621 4.740 0.000 0.000 0.193 346 N C 1.519 177.032 175.510 0.006 0.000 1.149 346 N CA 1.166 54.221 53.050 0.008 0.000 0.933 346 N CB -0.262 38.228 38.487 0.006 0.000 0.974 346 N HN 0.489 nan 8.380 nan 0.000 0.448 347 G N 0.248 109.052 108.800 0.006 0.000 2.492 347 G HA2 0.006 3.966 3.960 0.000 0.000 0.214 347 G HA3 0.006 3.966 3.960 0.000 0.000 0.214 347 G C 1.600 176.503 174.900 0.005 0.000 1.147 347 G CA -0.098 45.005 45.100 0.005 0.000 0.809 347 G HN 0.233 nan 8.290 nan 0.000 0.533 348 I N 0.171 120.745 120.570 0.006 0.000 2.406 348 I HA -0.025 4.145 4.170 0.000 0.000 0.249 348 I C 2.670 178.788 176.117 0.003 0.000 1.122 348 I CA 0.734 62.036 61.300 0.005 0.000 1.431 348 I CB -0.086 37.919 38.000 0.008 0.000 1.087 348 I HN 0.052 nan 8.210 nan 0.000 0.424 349 K N 1.244 121.646 120.400 0.004 0.000 1.985 349 K HA -0.155 4.166 4.320 0.000 0.000 0.210 349 K C 1.546 178.148 176.600 0.003 0.000 1.047 349 K CA 1.315 57.604 56.287 0.004 0.000 0.932 349 K CB -0.185 32.318 32.500 0.005 0.000 0.716 349 K HN -0.048 nan 8.250 nan 0.000 0.439 350 K N 1.173 121.575 120.400 0.004 0.000 2.699 350 K HA -0.060 4.260 4.320 0.000 0.000 0.205 350 K C 1.139 177.741 176.600 0.003 0.000 1.008 350 K CA 0.594 56.883 56.287 0.003 0.000 1.100 350 K CB 0.010 32.513 32.500 0.004 0.000 0.878 350 K HN 0.208 nan 8.250 nan 0.000 0.496 351 E N -0.841 119.360 120.200 0.002 0.000 2.489 351 E HA 0.104 4.454 4.350 0.000 0.000 0.208 351 E C 1.367 177.967 176.600 -0.000 0.000 0.814 351 E CA 0.111 56.512 56.400 0.001 0.000 1.348 351 E CB 0.228 29.928 29.700 0.000 0.000 1.334 351 E HN 0.192 nan 8.360 nan 0.000 0.672 352 L N 2.024 123.246 121.223 -0.001 0.000 2.083 352 L HA -0.109 4.231 4.340 0.000 0.000 0.209 352 L C 1.732 178.602 176.870 0.000 0.000 1.083 352 L CA 1.601 56.439 54.840 -0.003 0.000 0.752 352 L CB -0.343 41.713 42.059 -0.004 0.000 0.899 352 L HN 0.194 nan 8.230 nan 0.000 0.433 353 E N -0.696 119.505 120.200 0.002 0.000 2.506 353 E HA -0.064 4.286 4.350 0.000 0.000 0.210 353 E C 0.226 176.828 176.600 0.004 0.000 1.325 353 E CA 0.447 56.849 56.400 0.003 0.000 1.273 353 E CB -0.213 29.489 29.700 0.003 0.000 1.276 353 E HN 0.295 nan 8.360 nan 0.000 0.442 354 T N -1.075 113.482 114.554 0.004 0.000 3.524 354 T HA 0.021 4.371 4.350 0.000 0.000 0.300 354 T C -0.049 174.655 174.700 0.006 0.000 0.872 354 T CA -0.333 61.770 62.100 0.005 0.000 0.888 354 T CB 0.814 69.685 68.868 0.005 0.000 1.216 354 T HN 0.111 nan 8.240 nan 0.000 0.724 355 T N 2.352 116.908 114.554 0.005 0.000 2.845 355 T HA 0.397 4.747 4.350 0.000 0.000 0.288 355 T C 0.154 174.860 174.700 0.010 0.000 0.980 355 T CA -0.443 61.660 62.100 0.006 0.000 1.071 355 T CB 1.755 70.622 68.868 -0.001 0.000 0.941 355 T HN 0.010 nan 8.240 nan 0.000 0.487 356 D N 1.380 121.789 120.400 0.016 0.000 2.928 356 D HA 0.037 4.677 4.640 0.000 0.000 0.265 356 D C 0.942 177.261 176.300 0.031 0.000 1.542 356 D CA 0.421 54.434 54.000 0.021 0.000 1.133 356 D CB -0.417 40.396 40.800 0.021 0.000 1.057 356 D HN 0.617 nan 8.370 nan 0.000 0.331 357 S N 2.074 117.800 115.700 0.042 0.000 3.631 357 S HA -0.161 4.309 4.470 0.000 0.000 0.431 357 S C 0.994 175.641 174.600 0.078 0.000 1.132 357 S CA 0.158 58.399 58.200 0.067 0.000 1.188 357 S CB 0.201 63.456 63.200 0.093 0.000 0.805 357 S HN 0.248 nan 8.310 nan 0.000 0.526 358 E N 2.274 122.517 120.200 0.072 0.000 2.284 358 E HA -0.280 4.070 4.350 0.000 0.000 0.200 358 E C 1.181 177.839 176.600 0.098 0.000 1.008 358 E CA 1.438 57.877 56.400 0.066 0.000 0.829 358 E CB -0.158 29.578 29.700 0.059 0.000 0.744 358 E HN 0.988 nan 8.360 nan 0.000 0.491 359 Y N 0.096 120.395 120.300 -0.001 0.000 2.242 359 Y HA -0.060 4.491 4.550 0.001 0.000 0.291 359 Y C 1.992 177.891 175.900 -0.001 0.000 1.137 359 Y CA 1.413 59.511 58.100 -0.003 0.000 1.181 359 Y CB -0.472 37.985 38.460 -0.005 0.000 0.989 359 Y HN 0.096 nan 8.280 nan 0.000 0.527 360 A N 0.414 123.193 122.820 -0.068 0.000 2.066 360 A HA -0.070 4.251 4.320 0.000 0.000 0.218 360 A C 2.185 179.698 177.584 -0.119 0.000 1.157 360 A CA 1.058 53.012 52.037 -0.139 0.000 0.670 360 A CB -0.423 18.562 19.000 -0.024 0.000 0.804 360 A HN 0.508 nan 8.150 nan 0.000 0.453 361 R N -0.343 120.117 120.500 -0.068 0.000 2.240 361 R HA 0.018 4.358 4.340 0.000 0.000 0.203 361 R C 1.422 177.681 176.300 -0.068 0.000 1.011 361 R CA 1.020 57.090 56.100 -0.049 0.000 1.007 361 R CB -0.062 30.229 30.300 -0.016 0.000 0.911 361 R HN 0.630 nan 8.270 nan 0.000 0.468 362 E N 0.399 120.533 120.200 -0.109 0.000 2.190 362 E HA -0.024 4.327 4.350 0.000 0.000 0.191 362 E C 1.629 178.137 176.600 -0.154 0.000 0.978 362 E CA 0.362 56.697 56.400 -0.108 0.000 0.839 362 E CB 0.330 29.982 29.700 -0.081 0.000 0.787 362 E HN 0.054 nan 8.360 nan 0.000 0.473 363 K N 0.822 121.071 120.400 -0.253 0.000 2.031 363 K HA -0.024 4.296 4.320 0.000 0.000 0.205 363 K C 1.962 178.492 176.600 -0.117 0.000 1.049 363 K CA 0.769 56.920 56.287 -0.225 0.000 0.939 363 K CB -0.290 32.020 32.500 -0.317 0.000 0.717 363 K HN 0.179 nan 8.250 nan 0.000 0.438 364 L N 1.185 122.349 121.223 -0.100 0.000 2.675 364 L HA -0.064 4.276 4.340 0.000 0.000 0.238 364 L C 2.018 178.866 176.870 -0.036 0.000 1.155 364 L CA 0.366 55.175 54.840 -0.052 0.000 0.881 364 L CB -0.161 41.872 42.059 -0.042 0.000 1.008 364 L HN 0.141 nan 8.230 nan 0.000 0.443 365 Q N 0.634 120.405 119.800 -0.048 0.000 2.442 365 Q HA -0.085 4.255 4.340 0.000 0.000 0.228 365 Q C 1.948 177.929 176.000 -0.031 0.000 0.902 365 Q CA 0.718 56.501 55.803 -0.033 0.000 0.933 365 Q CB 0.341 29.057 28.738 -0.036 0.000 1.071 365 Q HN 0.579 nan 8.270 nan 0.000 0.562 366 E N -0.510 119.664 120.200 -0.044 0.000 2.274 366 E HA -0.130 4.220 4.350 0.000 0.000 0.194 366 E C 1.785 178.363 176.600 -0.038 0.000 0.996 366 E CA 0.409 56.781 56.400 -0.047 0.000 0.840 366 E CB -0.049 29.619 29.700 -0.054 0.000 0.772 366 E HN 0.163 nan 8.360 nan 0.000 0.491 367 R N 0.271 120.765 120.500 -0.009 0.000 2.055 367 R HA -0.045 4.295 4.340 0.000 0.000 0.228 367 R C 2.389 178.720 176.300 0.052 0.000 1.143 367 R CA 1.235 57.360 56.100 0.041 0.000 0.945 367 R CB -0.454 29.875 30.300 0.049 0.000 0.841 367 R HN 0.211 nan 8.270 nan 0.000 0.429 368 L N 0.760 122.001 121.223 0.029 0.000 2.450 368 L HA -0.048 4.292 4.340 0.000 0.000 0.224 368 L C 1.752 178.635 176.870 0.022 0.000 1.149 368 L CA 1.496 56.355 54.840 0.030 0.000 0.816 368 L CB -0.361 41.707 42.059 0.015 0.000 0.932 368 L HN 0.142 nan 8.230 nan 0.000 0.449 369 A N -0.657 122.164 122.820 0.001 0.000 1.887 369 A HA -0.058 4.262 4.320 0.000 0.000 0.212 369 A C 2.267 179.836 177.584 -0.026 0.000 1.198 369 A CA 1.058 53.087 52.037 -0.014 0.000 0.628 369 A CB -0.283 18.697 19.000 -0.033 0.000 0.847 369 A HN 0.428 nan 8.150 nan 0.000 0.449 370 K N 0.076 120.431 120.400 -0.074 0.000 2.009 370 K HA -0.051 4.269 4.320 0.000 0.000 0.210 370 K C 1.788 178.409 176.600 0.035 0.000 1.049 370 K CA 1.475 57.651 56.287 -0.186 0.000 0.929 370 K CB -0.484 31.669 32.500 -0.579 0.000 0.714 370 K HN 0.402 nan 8.250 nan 0.000 0.440 371 L N 0.418 121.738 121.223 0.162 0.000 2.187 371 L HA -0.172 4.168 4.340 0.000 0.000 0.213 371 L C 2.049 178.984 176.870 0.109 0.000 1.100 371 L CA 0.901 55.859 54.840 0.197 0.000 0.765 371 L CB -0.400 41.747 42.059 0.146 0.000 0.904 371 L HN 0.219 nan 8.230 nan 0.000 0.437 372 A N -0.538 122.322 122.820 0.067 0.000 2.379 372 A HA 0.364 4.684 4.320 0.000 0.000 0.236 372 A C 1.674 179.283 177.584 0.041 0.000 1.272 372 A CA 0.444 52.508 52.037 0.046 0.000 0.886 372 A CB -0.424 18.596 19.000 0.033 0.000 0.962 372 A HN 0.446 nan 8.150 nan 0.000 0.504 373 G N -0.731 108.097 108.800 0.047 0.000 2.352 373 G HA2 -0.164 3.796 3.960 0.000 0.000 0.295 373 G HA3 -0.164 3.796 3.960 0.000 0.000 0.295 373 G C 0.678 175.601 174.900 0.038 0.000 0.991 373 G CA 0.508 45.630 45.100 0.037 0.000 0.796 373 G HN 1.460 nan 8.290 nan 0.000 0.511 374 G N -0.824 107.997 108.800 0.035 0.000 3.818 374 G HA2 0.557 4.517 3.960 0.000 0.000 0.338 374 G HA3 0.557 4.517 3.960 0.000 0.000 0.338 374 G C -0.627 174.298 174.900 0.041 0.000 1.318 374 G CA -0.222 44.913 45.100 0.058 0.000 1.242 374 G HN 0.732 nan 8.290 nan 0.000 0.493 375 V N 1.477 121.418 119.914 0.043 0.000 2.409 375 V HA 0.707 4.827 4.120 0.000 0.000 0.290 375 V C 0.263 176.334 176.094 -0.038 0.000 1.017 375 V CA -0.733 61.559 62.300 -0.014 0.000 0.841 375 V CB 1.151 32.942 31.823 -0.053 0.000 1.003 375 V HN 0.785 nan 8.190 nan 0.000 0.426 376 A N 4.835 127.575 122.820 -0.134 0.000 2.294 376 A HA 0.964 5.284 4.320 0.000 0.000 0.330 376 A C -0.881 176.532 177.584 -0.285 0.000 1.133 376 A CA -0.618 51.196 52.037 -0.372 0.000 0.836 376 A CB 1.827 20.521 19.000 -0.510 0.000 1.190 376 A HN 0.723 nan 8.150 nan 0.000 0.492 377 V N 2.092 121.804 119.914 -0.338 0.000 2.697 377 V HA 0.280 4.400 4.120 0.000 0.000 0.300 377 V C -0.912 175.019 176.094 -0.272 0.000 1.115 377 V CA -0.088 62.066 62.300 -0.244 0.000 0.912 377 V CB 1.628 33.346 31.823 -0.176 0.000 1.024 377 V HN 0.755 nan 8.190 nan 0.000 0.431 378 I N 4.965 125.364 120.570 -0.284 0.000 2.315 378 I HA 0.501 4.671 4.170 0.000 0.000 0.291 378 I C 0.319 176.235 176.117 -0.335 0.000 1.006 378 I CA -0.445 60.642 61.300 -0.356 0.000 1.265 378 I CB 1.111 38.797 38.000 -0.525 0.000 1.387 378 I HN 0.428 nan 8.210 nan 0.000 0.475 379 R N 5.797 126.137 120.500 -0.267 0.000 2.247 379 R HA 0.411 4.751 4.340 0.000 0.000 0.329 379 R C -0.867 175.310 176.300 -0.206 0.000 1.014 379 R CA -0.674 55.306 56.100 -0.200 0.000 0.907 379 R CB 1.368 31.589 30.300 -0.131 0.000 1.146 379 R HN 0.379 nan 8.270 nan 0.000 0.499 380 V N 2.624 122.400 119.914 -0.231 0.000 2.521 380 V HA 0.243 4.363 4.120 0.000 0.000 0.286 380 V C 1.022 177.087 176.094 -0.047 0.000 1.034 380 V CA -0.180 62.026 62.300 -0.157 0.000 1.045 380 V CB 1.171 32.929 31.823 -0.109 0.000 0.974 380 V HN 0.865 nan 8.190 nan 0.000 0.480 381 G N 2.844 111.640 108.800 -0.006 0.000 2.432 381 G HA2 0.851 4.811 3.960 0.000 0.000 0.331 381 G HA3 0.851 4.811 3.960 0.000 0.000 0.331 381 G C -0.723 174.196 174.900 0.032 0.000 1.170 381 G CA -0.073 45.031 45.100 0.007 0.000 0.943 381 G HN 1.230 nan 8.290 nan 0.000 0.483 382 A N -0.536 122.298 122.820 0.024 0.000 2.601 382 A HA 0.772 5.092 4.320 0.000 0.000 0.291 382 A C 0.564 178.158 177.584 0.017 0.000 1.075 382 A CA 0.335 52.389 52.037 0.027 0.000 0.671 382 A CB 0.743 19.764 19.000 0.035 0.000 1.277 382 A HN 1.851 nan 8.150 nan 0.000 0.417 383 A N -0.256 122.574 122.820 0.016 0.000 2.072 383 A HA 0.465 4.786 4.320 0.000 0.000 0.216 383 A C 1.102 178.692 177.584 0.010 0.000 1.156 383 A CA 2.018 54.062 52.037 0.011 0.000 0.701 383 A CB -0.398 18.608 19.000 0.010 0.000 0.816 383 A HN 1.970 nan 8.150 nan 0.000 0.458 384 T N -4.375 110.186 114.554 0.013 0.000 2.906 384 T HA 0.506 4.856 4.350 0.000 0.000 0.295 384 T C 0.319 175.027 174.700 0.013 0.000 1.061 384 T CA -0.108 61.998 62.100 0.011 0.000 1.000 384 T CB 1.888 70.762 68.868 0.010 0.000 1.103 384 T HN -0.005 nan 8.240 nan 0.000 0.486 385 E N 1.367 121.574 120.200 0.012 0.000 2.058 385 E HA -0.108 4.242 4.350 0.000 0.000 0.194 385 E C 2.009 178.618 176.600 0.016 0.000 0.997 385 E CA 2.348 58.756 56.400 0.013 0.000 0.801 385 E CB -0.950 28.756 29.700 0.011 0.000 0.746 385 E HN 0.783 nan 8.360 nan 0.000 0.450 386 T N 0.410 114.972 114.554 0.013 0.000 2.652 386 T HA -0.224 4.126 4.350 0.000 0.000 0.267 386 T C 1.761 176.471 174.700 0.016 0.000 1.039 386 T CA 1.657 63.764 62.100 0.012 0.000 1.153 386 T CB -0.408 68.465 68.868 0.008 0.000 0.863 386 T HN 0.380 nan 8.240 nan 0.000 0.428 387 E N 0.408 120.618 120.200 0.018 0.000 2.058 387 E HA -0.158 4.192 4.350 0.000 0.000 0.194 387 E C 2.211 178.834 176.600 0.037 0.000 0.997 387 E CA 0.980 57.394 56.400 0.023 0.000 0.801 387 E CB -0.235 29.477 29.700 0.021 0.000 0.746 387 E HN 0.307 nan 8.360 nan 0.000 0.450 388 L N 1.827 123.073 121.223 0.037 0.000 1.989 388 L HA -0.225 4.115 4.340 0.000 0.000 0.211 388 L C 2.420 179.327 176.870 0.062 0.000 1.071 388 L CA 2.290 57.159 54.840 0.048 0.000 0.749 388 L CB -0.578 41.501 42.059 0.032 0.000 0.890 388 L HN 0.040 nan 8.230 nan 0.000 0.431 389 K N -1.026 119.402 120.400 0.047 0.000 2.160 389 K HA -0.285 4.035 4.320 0.000 0.000 0.206 389 K C 2.057 178.705 176.600 0.081 0.000 1.047 389 K CA 1.880 58.199 56.287 0.054 0.000 0.930 389 K CB -0.056 32.462 32.500 0.029 0.000 0.720 389 K HN 0.470 nan 8.250 nan 0.000 0.450 390 E N 0.761 121.002 120.200 0.068 0.000 2.086 390 E HA -0.086 4.264 4.350 0.000 0.000 0.190 390 E C 1.768 178.441 176.600 0.120 0.000 0.975 390 E CA 1.189 57.639 56.400 0.082 0.000 0.813 390 E CB 0.044 29.766 29.700 0.037 0.000 0.768 390 E HN 0.201 nan 8.360 nan 0.000 0.457 391 K N 0.552 121.014 120.400 0.103 0.000 2.057 391 K HA -0.205 4.115 4.320 0.000 0.000 0.207 391 K C 2.163 178.906 176.600 0.237 0.000 1.049 391 K CA 1.616 57.978 56.287 0.125 0.000 0.931 391 K CB -0.103 32.476 32.500 0.133 0.000 0.714 391 K HN -0.011 nan 8.250 nan 0.000 0.440 392 K N -0.311 120.222 120.400 0.220 0.000 2.009 392 K HA -0.271 4.049 4.320 0.000 0.000 0.210 392 K C 2.172 178.906 176.600 0.223 0.000 1.049 392 K CA 2.098 58.521 56.287 0.227 0.000 0.929 392 K CB -0.286 32.287 32.500 0.122 0.000 0.714 392 K HN 0.258 nan 8.250 nan 0.000 0.440 393 H N 0.409 119.535 119.070 0.093 0.000 2.319 393 H HA -0.056 4.500 4.556 0.001 0.000 0.299 393 H C 1.984 177.341 175.328 0.048 0.000 1.092 393 H CA 2.123 58.207 56.048 0.060 0.000 1.302 393 H CB 0.130 29.909 29.762 0.029 0.000 1.373 393 H HN 0.159 nan 8.280 nan 0.000 0.497 394 R N -0.948 119.582 120.500 0.049 0.000 2.103 394 R HA -0.171 4.169 4.340 0.000 0.000 0.242 394 R C 2.279 178.478 176.300 -0.168 0.000 1.142 394 R CA 1.701 57.747 56.100 -0.090 0.000 0.960 394 R CB -0.506 29.720 30.300 -0.124 0.000 0.858 394 R HN 0.333 nan 8.270 nan 0.000 0.439 395 F N 1.272 121.177 119.950 -0.076 0.000 2.069 395 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 395 F C 2.426 178.158 175.800 -0.114 0.000 1.113 395 F CA 1.638 59.591 58.000 -0.078 0.000 1.214 395 F CB -0.202 38.761 39.000 -0.061 0.000 0.978 395 F HN 0.083 nan 8.300 nan 0.000 0.474 396 E N -0.126 120.098 120.200 0.040 0.000 2.097 396 E HA -0.247 4.103 4.350 0.000 0.000 0.196 396 E C 1.724 178.240 176.600 -0.140 0.000 1.000 396 E CA 1.535 57.891 56.400 -0.074 0.000 0.804 396 E CB -0.343 29.271 29.700 -0.143 0.000 0.740 396 E HN 0.409 nan 8.360 nan 0.000 0.454 397 D N 0.627 120.881 120.400 -0.242 0.000 2.084 397 D HA -0.112 4.528 4.640 0.000 0.000 0.194 397 D C 2.007 178.250 176.300 -0.096 0.000 0.990 397 D CA 1.433 55.325 54.000 -0.180 0.000 0.826 397 D CB -0.420 40.272 40.800 -0.179 0.000 0.971 397 D HN 0.171 nan 8.370 nan 0.000 0.453 398 A N 0.738 123.502 122.820 -0.093 0.000 1.917 398 A HA -0.194 4.126 4.320 0.000 0.000 0.219 398 A C 2.415 179.981 177.584 -0.030 0.000 1.182 398 A CA 1.209 53.206 52.037 -0.067 0.000 0.633 398 A CB -0.857 18.087 19.000 -0.092 0.000 0.819 398 A HN 0.235 nan 8.150 nan 0.000 0.448 399 L N -0.473 120.743 121.223 -0.012 0.000 1.976 399 L HA -0.215 4.125 4.340 0.000 0.000 0.209 399 L C 2.414 179.275 176.870 -0.015 0.000 1.071 399 L CA 1.438 56.276 54.840 -0.002 0.000 0.746 399 L CB -0.768 41.294 42.059 0.005 0.000 0.890 399 L HN 0.422 nan 8.230 nan 0.000 0.432 400 N N 0.297 118.981 118.700 -0.026 0.000 2.132 400 N HA -0.230 4.510 4.740 0.000 0.000 0.191 400 N C 1.762 177.261 175.510 -0.019 0.000 1.015 400 N CA 1.680 54.717 53.050 -0.022 0.000 0.864 400 N CB -0.251 38.218 38.487 -0.030 0.000 1.006 400 N HN 0.388 nan 8.380 nan 0.000 0.430 401 A N 1.056 123.862 122.820 -0.024 0.000 1.835 401 A HA -0.130 4.190 4.320 0.000 0.000 0.215 401 A C 2.449 180.024 177.584 -0.015 0.000 1.199 401 A CA 2.201 54.225 52.037 -0.021 0.000 0.615 401 A CB -1.274 17.709 19.000 -0.029 0.000 0.838 401 A HN 0.307 nan 8.150 nan 0.000 0.444 402 T N 0.278 114.824 114.554 -0.013 0.000 2.620 402 T HA -0.236 4.114 4.350 0.000 0.000 0.267 402 T C 2.086 176.783 174.700 -0.004 0.000 1.044 402 T CA 1.698 63.794 62.100 -0.007 0.000 1.161 402 T CB -0.368 68.498 68.868 -0.002 0.000 0.862 402 T HN 0.364 nan 8.240 nan 0.000 0.438 403 R N 1.460 121.957 120.500 -0.005 0.000 2.097 403 R HA -0.024 4.316 4.340 0.000 0.000 0.236 403 R C 2.828 179.127 176.300 -0.002 0.000 1.135 403 R CA 1.796 57.894 56.100 -0.003 0.000 0.934 403 R CB -1.484 28.814 30.300 -0.004 0.000 0.846 403 R HN 0.511 nan 8.270 nan 0.000 0.431 404 A N 1.081 123.898 122.820 -0.004 0.000 1.978 404 A HA -0.083 4.237 4.320 0.000 0.000 0.220 404 A C 2.397 179.980 177.584 -0.003 0.000 1.170 404 A CA 1.946 53.982 52.037 -0.003 0.000 0.636 404 A CB -0.550 18.447 19.000 -0.004 0.000 0.810 404 A HN 0.408 nan 8.150 nan 0.000 0.448 405 A N -0.570 122.247 122.820 -0.004 0.000 1.898 405 A HA 0.014 4.334 4.320 0.000 0.000 0.216 405 A C 2.205 179.789 177.584 -0.001 0.000 1.181 405 A CA 1.730 53.765 52.037 -0.004 0.000 0.620 405 A CB -0.881 18.116 19.000 -0.006 0.000 0.819 405 A HN 0.402 nan 8.150 nan 0.000 0.442 406 V N 0.188 120.102 119.914 -0.000 0.000 2.343 406 V HA -0.262 3.858 4.120 0.000 0.000 0.247 406 V C 2.367 178.462 176.094 0.002 0.000 1.051 406 V CA 2.217 64.518 62.300 0.002 0.000 1.036 406 V CB -0.893 30.932 31.823 0.003 0.000 0.654 406 V HN 0.619 nan 8.190 nan 0.000 0.451 407 E N 0.249 120.450 120.200 0.002 0.000 2.001 407 E HA -0.210 4.140 4.350 0.000 0.000 0.195 407 E C 1.976 178.577 176.600 0.002 0.000 1.002 407 E CA 1.606 58.008 56.400 0.002 0.000 0.819 407 E CB -0.136 29.565 29.700 0.002 0.000 0.769 407 E HN 0.649 nan 8.360 nan 0.000 0.454 408 E N -0.189 120.012 120.200 0.002 0.000 2.481 408 E HA 0.202 4.552 4.350 0.000 0.000 0.198 408 E C 0.455 177.056 176.600 0.002 0.000 1.027 408 E CA 0.171 56.573 56.400 0.002 0.000 0.900 408 E CB 1.219 30.920 29.700 0.002 0.000 0.993 408 E HN 0.295 nan 8.360 nan 0.000 0.482 409 G N 1.490 110.291 108.800 0.001 0.000 2.466 409 G HA2 -0.160 3.800 3.960 0.000 0.000 0.316 409 G HA3 -0.160 3.800 3.960 0.000 0.000 0.316 409 G C -1.122 173.778 174.900 -0.001 0.000 1.270 409 G CA -0.648 44.452 45.100 0.001 0.000 0.982 409 G HN 0.122 nan 8.290 nan 0.000 0.506 410 I N 0.141 120.711 120.570 -0.001 0.000 2.769 410 I HA 0.691 4.861 4.170 0.000 0.000 0.298 410 I C 0.170 176.286 176.117 -0.002 0.000 1.128 410 I CA -1.105 60.193 61.300 -0.003 0.000 1.031 410 I CB 2.067 40.065 38.000 -0.004 0.000 1.235 410 I HN 1.133 nan 8.210 nan 0.000 0.423 411 V N 3.540 123.452 119.914 -0.004 0.000 3.141 411 V HA 0.723 4.843 4.120 0.000 0.000 0.312 411 V C -2.774 173.317 176.094 -0.006 0.000 1.157 411 V CA -2.131 60.168 62.300 -0.001 0.000 1.041 411 V CB 1.502 33.326 31.823 0.000 0.000 1.071 411 V HN 0.553 nan 8.190 nan 0.000 0.441 412 P HA 0.255 nan 4.420 nan 0.000 0.271 412 P C 0.231 177.519 177.300 -0.019 0.000 1.216 412 P CA 0.658 63.752 63.100 -0.010 0.000 0.771 412 P CB 1.088 32.789 31.700 0.002 0.000 0.864 413 G N 1.485 110.264 108.800 -0.034 0.000 2.582 413 G HA2 0.400 4.360 3.960 0.000 0.000 0.232 413 G HA3 0.400 4.360 3.960 0.000 0.000 0.232 413 G C 0.785 175.654 174.900 -0.052 0.000 1.458 413 G CA -0.241 44.834 45.100 -0.042 0.000 1.062 413 G HN 0.726 nan 8.290 nan 0.000 0.566 414 G N -1.729 107.034 108.800 -0.062 0.000 2.296 414 G HA2 0.187 4.147 3.960 0.000 0.000 0.282 414 G HA3 0.187 4.147 3.960 0.000 0.000 0.282 414 G C 1.578 176.455 174.900 -0.038 0.000 1.014 414 G CA 1.330 46.391 45.100 -0.066 0.000 0.812 414 G HN 2.422 nan 8.290 nan 0.000 0.508 415 G N -2.651 106.134 108.800 -0.026 0.000 2.220 415 G HA2 -0.290 3.670 3.960 0.000 0.000 0.269 415 G HA3 -0.290 3.670 3.960 0.000 0.000 0.269 415 G C 1.543 176.439 174.900 -0.007 0.000 0.977 415 G CA 1.343 46.436 45.100 -0.012 0.000 0.634 415 G HN 1.477 nan 8.290 nan 0.000 0.539 416 V N 0.504 120.410 119.914 -0.014 0.000 2.278 416 V HA -0.251 3.869 4.120 0.000 0.000 0.251 416 V C 2.921 179.022 176.094 0.011 0.000 1.062 416 V CA 3.327 65.626 62.300 -0.002 0.000 1.038 416 V CB -1.035 30.779 31.823 -0.014 0.000 0.646 416 V HN 0.681 nan 8.190 nan 0.000 0.447 417 T N -0.365 114.192 114.554 0.006 0.000 2.720 417 T HA -0.197 4.153 4.350 0.000 0.000 0.268 417 T C 1.691 176.398 174.700 0.013 0.000 1.037 417 T CA 1.972 64.078 62.100 0.011 0.000 1.144 417 T CB -0.258 68.613 68.868 0.005 0.000 0.864 417 T HN 0.332 nan 8.240 nan 0.000 0.444 418 L N 0.455 121.684 121.223 0.009 0.000 2.217 418 L HA 0.163 4.503 4.340 0.000 0.000 0.211 418 L C 2.486 179.365 176.870 0.015 0.000 1.107 418 L CA 0.935 55.781 54.840 0.011 0.000 0.783 418 L CB -0.568 41.495 42.059 0.007 0.000 0.919 418 L HN 0.276 nan 8.230 nan 0.000 0.442 419 L N -0.894 120.341 121.223 0.019 0.000 2.056 419 L HA -0.155 4.186 4.340 0.000 0.000 0.207 419 L C 2.665 179.553 176.870 0.030 0.000 1.078 419 L CA 0.804 55.660 54.840 0.026 0.000 0.749 419 L CB -0.433 41.646 42.059 0.032 0.000 0.901 419 L HN 0.230 nan 8.230 nan 0.000 0.433 420 R N 0.193 120.713 120.500 0.032 0.000 2.193 420 R HA -0.063 4.277 4.340 0.000 0.000 0.229 420 R C 2.091 178.406 176.300 0.026 0.000 1.110 420 R CA 1.142 57.262 56.100 0.034 0.000 0.988 420 R CB -0.891 29.430 30.300 0.036 0.000 0.871 420 R HN 0.329 nan 8.270 nan 0.000 0.458 421 A N 0.763 123.595 122.820 0.021 0.000 2.119 421 A HA -0.013 4.307 4.320 0.000 0.000 0.217 421 A C 2.171 179.765 177.584 0.016 0.000 1.153 421 A CA 0.501 52.548 52.037 0.017 0.000 0.692 421 A CB -0.357 18.651 19.000 0.014 0.000 0.799 421 A HN 0.162 nan 8.150 nan 0.000 0.458 422 I N 0.751 121.332 120.570 0.019 0.000 2.127 422 I HA -0.312 3.858 4.170 0.000 0.000 0.241 422 I C 2.935 179.062 176.117 0.017 0.000 1.075 422 I CA 1.755 63.065 61.300 0.017 0.000 1.334 422 I CB -0.490 37.522 38.000 0.020 0.000 1.040 422 I HN 0.509 nan 8.210 nan 0.000 0.405 423 S N 1.448 117.160 115.700 0.019 0.000 2.407 423 S HA -0.264 4.206 4.470 0.000 0.000 0.235 423 S C 2.148 176.757 174.600 0.014 0.000 1.036 423 S CA 1.207 59.417 58.200 0.017 0.000 1.013 423 S CB -0.760 62.451 63.200 0.019 0.000 0.820 423 S HN 0.470 nan 8.310 nan 0.000 0.476 424 A N 1.578 124.406 122.820 0.014 0.000 1.873 424 A HA 0.115 4.435 4.320 0.000 0.000 0.215 424 A C 2.455 180.045 177.584 0.010 0.000 1.186 424 A CA 1.528 53.572 52.037 0.012 0.000 0.616 424 A CB -1.066 17.941 19.000 0.012 0.000 0.823 424 A HN 0.502 nan 8.150 nan 0.000 0.442 425 V N 0.083 120.004 119.914 0.011 0.000 2.407 425 V HA -0.242 3.879 4.120 0.000 0.000 0.248 425 V C 2.488 178.588 176.094 0.009 0.000 1.055 425 V CA 2.330 64.636 62.300 0.010 0.000 1.049 425 V CB -0.892 30.937 31.823 0.010 0.000 0.662 425 V HN 0.652 nan 8.190 nan 0.000 0.455 426 E N 0.834 121.040 120.200 0.010 0.000 2.023 426 E HA -0.269 4.082 4.350 0.000 0.000 0.196 426 E C 2.157 178.762 176.600 0.008 0.000 1.003 426 E CA 1.823 58.228 56.400 0.009 0.000 0.809 426 E CB -0.332 29.375 29.700 0.011 0.000 0.755 426 E HN 0.553 nan 8.360 nan 0.000 0.449 427 E N -0.289 119.916 120.200 0.008 0.000 2.097 427 E HA -0.179 4.171 4.350 0.000 0.000 0.196 427 E C 1.936 178.540 176.600 0.007 0.000 1.000 427 E CA 1.075 57.479 56.400 0.007 0.000 0.804 427 E CB -0.485 29.220 29.700 0.008 0.000 0.740 427 E HN 0.314 nan 8.360 nan 0.000 0.454 428 L N 0.358 121.585 121.223 0.007 0.000 2.017 428 L HA -0.107 4.233 4.340 0.000 0.000 0.208 428 L C 2.084 178.958 176.870 0.006 0.000 1.073 428 L CA 1.680 56.524 54.840 0.007 0.000 0.745 428 L CB -0.624 41.439 42.059 0.007 0.000 0.894 428 L HN 0.244 nan 8.230 nan 0.000 0.432 429 I N -0.212 120.362 120.570 0.007 0.000 2.194 429 I HA -0.370 3.800 4.170 0.000 0.000 0.246 429 I C 2.379 178.499 176.117 0.006 0.000 1.093 429 I CA 1.680 62.984 61.300 0.006 0.000 1.355 429 I CB -0.529 37.475 38.000 0.006 0.000 1.046 429 I HN 0.298 nan 8.210 nan 0.000 0.413 430 K N 0.537 120.940 120.400 0.005 0.000 2.286 430 K HA -0.231 4.089 4.320 0.000 0.000 0.203 430 K C 1.872 178.475 176.600 0.005 0.000 1.045 430 K CA 1.134 57.424 56.287 0.005 0.000 0.935 430 K CB -0.141 32.362 32.500 0.005 0.000 0.737 430 K HN 0.050 nan 8.250 nan 0.000 0.460 431 K N 0.647 121.050 120.400 0.005 0.000 2.374 431 K HA 0.185 4.506 4.320 0.000 0.000 0.196 431 K C -0.110 176.492 176.600 0.005 0.000 1.023 431 K CA 0.105 56.395 56.287 0.005 0.000 1.103 431 K CB 0.382 32.885 32.500 0.005 0.000 0.848 431 K HN -0.047 nan 8.250 nan 0.000 0.528 432 L N 0.207 121.433 121.223 0.005 0.000 2.332 432 L HA 0.476 4.816 4.340 0.000 0.000 0.269 432 L C 0.074 176.946 176.870 0.005 0.000 1.016 432 L CA -0.796 54.047 54.840 0.005 0.000 0.809 432 L CB 1.861 43.923 42.059 0.005 0.000 1.280 432 L HN 0.044 nan 8.230 nan 0.000 0.447 433 E N -0.754 119.449 120.200 0.005 0.000 2.447 433 E HA 0.523 4.873 4.350 0.000 0.000 0.258 433 E C -0.117 176.486 176.600 0.005 0.000 0.916 433 E CA -0.380 56.023 56.400 0.004 0.000 0.846 433 E CB 1.519 31.221 29.700 0.004 0.000 1.517 433 E HN 0.720 nan 8.360 nan 0.000 0.418 434 G N 1.112 109.915 108.800 0.005 0.000 2.568 434 G HA2 -0.366 3.594 3.960 0.000 0.000 0.334 434 G HA3 -0.366 3.594 3.960 0.000 0.000 0.334 434 G C 0.401 175.304 174.900 0.005 0.000 1.348 434 G CA 0.751 45.853 45.100 0.005 0.000 0.949 434 G HN 0.689 nan 8.290 nan 0.000 0.532 435 D N 0.082 120.486 120.400 0.006 0.000 2.218 435 D HA -0.054 4.586 4.640 0.000 0.000 0.204 435 D C 2.145 178.449 176.300 0.006 0.000 0.976 435 D CA 1.330 55.334 54.000 0.006 0.000 0.853 435 D CB -0.193 40.611 40.800 0.007 0.000 0.939 435 D HN 0.666 nan 8.370 nan 0.000 0.481 436 E N 0.472 120.676 120.200 0.006 0.000 2.118 436 E HA -0.168 4.182 4.350 0.000 0.000 0.195 436 E C 1.983 178.586 176.600 0.006 0.000 0.992 436 E CA 0.981 57.384 56.400 0.006 0.000 0.804 436 E CB 0.091 29.794 29.700 0.006 0.000 0.741 436 E HN 0.184 nan 8.360 nan 0.000 0.458 437 A N -0.031 122.793 122.820 0.006 0.000 1.929 437 A HA -0.126 4.194 4.320 0.000 0.000 0.216 437 A C 2.310 179.898 177.584 0.006 0.000 1.176 437 A CA 1.697 53.737 52.037 0.006 0.000 0.628 437 A CB -0.671 18.333 19.000 0.005 0.000 0.816 437 A HN 0.252 nan 8.150 nan 0.000 0.444 438 T N -0.015 114.542 114.554 0.006 0.000 2.708 438 T HA -0.071 4.279 4.350 0.000 0.000 0.266 438 T C 2.019 176.723 174.700 0.007 0.000 1.037 438 T CA 1.537 63.641 62.100 0.006 0.000 1.146 438 T CB -0.765 68.107 68.868 0.006 0.000 0.865 438 T HN 0.582 nan 8.240 nan 0.000 0.435 439 G N 1.424 110.228 108.800 0.007 0.000 2.529 439 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 439 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 439 G C 1.863 176.767 174.900 0.007 0.000 1.177 439 G CA 1.186 46.290 45.100 0.007 0.000 0.773 439 G HN 0.601 nan 8.290 nan 0.000 0.573 440 A N 0.817 123.641 122.820 0.007 0.000 1.892 440 A HA -0.104 4.216 4.320 0.000 0.000 0.218 440 A C 2.319 179.907 177.584 0.007 0.000 1.188 440 A CA 2.206 54.247 52.037 0.007 0.000 0.631 440 A CB -0.455 18.549 19.000 0.007 0.000 0.822 440 A HN 0.427 nan 8.150 nan 0.000 0.447 441 K N -0.468 119.937 120.400 0.007 0.000 2.103 441 K HA -0.107 4.213 4.320 0.000 0.000 0.207 441 K C 1.803 178.408 176.600 0.008 0.000 1.048 441 K CA 1.524 57.815 56.287 0.007 0.000 0.930 441 K CB -0.437 32.067 32.500 0.007 0.000 0.716 441 K HN 0.575 nan 8.250 nan 0.000 0.444 442 I N 0.677 121.251 120.570 0.007 0.000 2.118 442 I HA -0.319 3.851 4.170 0.000 0.000 0.241 442 I C 2.255 178.377 176.117 0.007 0.000 1.070 442 I CA 1.311 62.615 61.300 0.007 0.000 1.327 442 I CB -0.461 37.543 38.000 0.007 0.000 1.034 442 I HN -0.045 nan 8.210 nan 0.000 0.405 443 V N 0.791 120.710 119.914 0.008 0.000 2.343 443 V HA -0.307 3.813 4.120 0.000 0.000 0.247 443 V C 2.638 178.737 176.094 0.009 0.000 1.051 443 V CA 2.073 64.378 62.300 0.008 0.000 1.036 443 V CB -0.862 30.965 31.823 0.008 0.000 0.654 443 V HN 0.431 nan 8.190 nan 0.000 0.451 444 R N 0.140 120.645 120.500 0.009 0.000 2.119 444 R HA -0.286 4.054 4.340 0.000 0.000 0.246 444 R C 2.440 178.746 176.300 0.011 0.000 1.146 444 R CA 2.368 58.474 56.100 0.010 0.000 0.962 444 R CB -0.236 30.070 30.300 0.010 0.000 0.863 444 R HN 0.402 nan 8.270 nan 0.000 0.442 445 R N 0.420 120.926 120.500 0.009 0.000 2.057 445 R HA 0.047 4.387 4.340 0.000 0.000 0.229 445 R C 2.060 178.366 176.300 0.009 0.000 1.136 445 R CA 1.937 58.042 56.100 0.009 0.000 0.952 445 R CB -0.967 29.338 30.300 0.008 0.000 0.848 445 R HN 0.293 nan 8.270 nan 0.000 0.430 446 A N 1.171 123.997 122.820 0.009 0.000 1.927 446 A HA -0.192 4.128 4.320 0.000 0.000 0.220 446 A C 2.284 179.873 177.584 0.008 0.000 1.185 446 A CA 1.957 53.999 52.037 0.008 0.000 0.639 446 A CB -1.002 18.003 19.000 0.007 0.000 0.820 446 A HN 0.412 nan 8.150 nan 0.000 0.451 447 L N -0.800 120.429 121.223 0.009 0.000 2.270 447 L HA -0.261 4.079 4.340 0.000 0.000 0.217 447 L C 2.365 179.242 176.870 0.011 0.000 1.107 447 L CA 1.677 56.523 54.840 0.010 0.000 0.772 447 L CB -0.546 41.520 42.059 0.012 0.000 0.902 447 L HN 0.544 nan 8.230 nan 0.000 0.439 448 E N -1.016 119.190 120.200 0.011 0.000 2.250 448 E HA -0.128 4.222 4.350 0.000 0.000 0.192 448 E C 1.920 178.526 176.600 0.010 0.000 0.986 448 E CA -0.004 56.403 56.400 0.012 0.000 0.849 448 E CB 0.110 29.817 29.700 0.013 0.000 0.797 448 E HN 0.317 nan 8.360 nan 0.000 0.482 449 E N 0.753 120.958 120.200 0.009 0.000 2.065 449 E HA -0.179 4.171 4.350 0.000 0.000 0.201 449 E C -0.684 175.921 176.600 0.008 0.000 1.016 449 E CA 1.544 57.949 56.400 0.009 0.000 0.818 449 E CB -1.514 28.191 29.700 0.008 0.000 0.749 449 E HN 0.229 nan 8.360 nan 0.000 0.453 450 P HA -0.163 nan 4.420 nan 0.000 0.213 450 P C 1.310 178.613 177.300 0.005 0.000 1.170 450 P CA 2.427 65.529 63.100 0.004 0.000 0.902 450 P CB -0.232 31.469 31.700 0.002 0.000 0.789 451 A N -0.323 122.499 122.820 0.004 0.000 1.892 451 A HA -0.271 4.049 4.320 0.000 0.000 0.218 451 A C 2.306 179.896 177.584 0.009 0.000 1.188 451 A CA 1.768 53.808 52.037 0.004 0.000 0.631 451 A CB -1.202 17.800 19.000 0.004 0.000 0.822 451 A HN 0.024 nan 8.150 nan 0.000 0.447 452 R N -1.188 119.317 120.500 0.010 0.000 2.088 452 R HA -0.162 4.178 4.340 0.000 0.000 0.232 452 R C 2.501 178.815 176.300 0.024 0.000 1.136 452 R CA 1.658 57.766 56.100 0.013 0.000 0.926 452 R CB -0.438 29.869 30.300 0.012 0.000 0.837 452 R HN 0.532 nan 8.270 nan 0.000 0.429 453 Q N 0.517 120.330 119.800 0.021 0.000 2.152 453 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 453 Q C 2.182 178.203 176.000 0.034 0.000 0.985 453 Q CA 1.450 57.268 55.803 0.025 0.000 0.863 453 Q CB -0.305 28.443 28.738 0.017 0.000 0.904 453 Q HN 0.444 nan 8.270 nan 0.000 0.422 454 I N 0.239 120.826 120.570 0.028 0.000 2.076 454 I HA -0.320 3.851 4.170 0.000 0.000 0.237 454 I C 2.372 178.531 176.117 0.070 0.000 1.059 454 I CA 1.267 62.585 61.300 0.030 0.000 1.317 454 I CB -0.589 37.416 38.000 0.009 0.000 1.037 454 I HN 0.099 nan 8.210 nan 0.000 0.398 455 A N 0.202 123.076 122.820 0.089 0.000 1.892 455 A HA -0.300 4.020 4.320 0.000 0.000 0.218 455 A C 2.165 179.871 177.584 0.203 0.000 1.188 455 A CA 2.239 54.368 52.037 0.153 0.000 0.631 455 A CB -0.680 18.343 19.000 0.038 0.000 0.822 455 A HN 0.437 nan 8.150 nan 0.000 0.447 456 E N 0.585 120.856 120.200 0.119 0.000 2.021 456 E HA -0.199 4.151 4.350 0.000 0.000 0.200 456 E C 1.737 178.400 176.600 0.105 0.000 1.015 456 E CA 2.006 58.467 56.400 0.101 0.000 0.824 456 E CB -0.579 29.154 29.700 0.055 0.000 0.762 456 E HN 0.758 nan 8.360 nan 0.000 0.454 457 N N -0.501 118.247 118.700 0.080 0.000 2.417 457 N HA -0.194 4.546 4.740 0.000 0.000 0.187 457 N C 1.307 176.873 175.510 0.094 0.000 1.027 457 N CA 0.562 53.651 53.050 0.065 0.000 0.891 457 N CB -0.115 38.398 38.487 0.043 0.000 0.956 457 N HN 0.201 nan 8.380 nan 0.000 0.442 458 A N 0.399 123.319 122.820 0.167 0.000 2.132 458 A HA 0.323 4.643 4.320 0.000 0.000 0.213 458 A C 1.494 179.246 177.584 0.280 0.000 1.154 458 A CA 0.799 52.987 52.037 0.252 0.000 0.753 458 A CB 0.088 19.284 19.000 0.328 0.000 0.826 458 A HN 0.302 nan 8.150 nan 0.000 0.469 459 G N -2.229 106.685 108.800 0.189 0.000 2.173 459 G HA2 -0.163 3.797 3.960 0.000 0.000 0.174 459 G HA3 -0.163 3.797 3.960 0.000 0.000 0.174 459 G C -0.333 174.424 174.900 -0.237 0.000 1.025 459 G CA 0.050 45.128 45.100 -0.037 0.000 0.706 459 G HN 0.390 nan 8.290 nan 0.000 0.499 460 Y N -0.701 119.619 120.300 0.033 0.000 2.662 460 Y HA 0.697 5.247 4.550 0.000 0.000 0.335 460 Y C 0.245 176.127 175.900 -0.030 0.000 1.066 460 Y CA -1.397 56.702 58.100 -0.002 0.000 1.116 460 Y CB 0.963 39.404 38.460 -0.032 0.000 1.308 460 Y HN -0.036 nan 8.280 nan 0.000 0.502 461 E N 0.868 121.136 120.200 0.114 0.000 2.052 461 E HA 0.174 4.525 4.350 0.000 0.000 0.283 461 E C 0.888 177.501 176.600 0.021 0.000 1.071 461 E CA 0.026 56.452 56.400 0.045 0.000 0.851 461 E CB 1.017 30.731 29.700 0.024 0.000 1.066 461 E HN 0.927 nan 8.360 nan 0.000 0.396 462 G N 3.117 111.931 108.800 0.024 0.000 2.719 462 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 462 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 462 G C 1.555 176.454 174.900 -0.003 0.000 1.234 462 G CA 1.239 46.344 45.100 0.009 0.000 0.788 462 G HN 0.506 nan 8.290 nan 0.000 0.619 463 S N -0.060 115.643 115.700 0.004 0.000 2.365 463 S HA -0.171 4.299 4.470 0.000 0.000 0.225 463 S C 2.463 177.065 174.600 0.003 0.000 1.039 463 S CA 1.374 59.577 58.200 0.005 0.000 1.033 463 S CB -0.542 62.662 63.200 0.006 0.000 0.887 463 S HN 0.211 nan 8.310 nan 0.000 0.447 464 V N 2.178 122.092 119.914 -0.000 0.000 2.220 464 V HA -0.223 3.897 4.120 0.000 0.000 0.246 464 V C 2.140 178.237 176.094 0.005 0.000 1.049 464 V CA 1.937 64.237 62.300 -0.000 0.000 1.003 464 V CB -0.682 31.143 31.823 0.003 0.000 0.634 464 V HN 0.444 nan 8.190 nan 0.000 0.444 465 I N -0.375 120.178 120.570 -0.028 0.000 2.163 465 I HA -0.249 3.921 4.170 0.000 0.000 0.243 465 I C 2.381 178.536 176.117 0.064 0.000 1.085 465 I CA 1.459 62.747 61.300 -0.020 0.000 1.347 465 I CB -0.505 37.266 38.000 -0.381 0.000 1.044 465 I HN 0.156 nan 8.210 nan 0.000 0.408 466 V N 0.386 120.309 119.914 0.015 0.000 2.380 466 V HA -0.300 3.820 4.120 0.000 0.000 0.251 466 V C 2.524 178.654 176.094 0.060 0.000 1.063 466 V CA 1.640 63.962 62.300 0.038 0.000 1.055 466 V CB -0.686 31.148 31.823 0.020 0.000 0.657 466 V HN 0.464 nan 8.190 nan 0.000 0.455 467 Q N -0.353 119.473 119.800 0.044 0.000 2.016 467 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 467 Q C 2.273 178.300 176.000 0.045 0.000 0.978 467 Q CA 1.870 57.694 55.803 0.035 0.000 0.833 467 Q CB -0.488 28.257 28.738 0.012 0.000 0.895 467 Q HN 0.741 nan 8.270 nan 0.000 0.427 468 Q N 0.023 119.842 119.800 0.032 0.000 2.170 468 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 468 Q C 2.064 178.157 176.000 0.154 0.000 0.976 468 Q CA 0.822 56.608 55.803 -0.029 0.000 0.858 468 Q CB 0.003 28.525 28.738 -0.359 0.000 0.907 468 Q HN 0.357 nan 8.270 nan 0.000 0.433 469 I N 0.105 120.828 120.570 0.255 0.000 2.133 469 I HA -0.300 3.870 4.170 0.000 0.000 0.238 469 I C 2.037 178.295 176.117 0.235 0.000 1.074 469 I CA 0.977 62.449 61.300 0.286 0.000 1.342 469 I CB -0.219 37.886 38.000 0.175 0.000 1.053 469 I HN 0.250 nan 8.210 nan 0.000 0.404 470 L N 0.572 121.878 121.223 0.139 0.000 2.353 470 L HA -0.186 4.154 4.340 0.000 0.000 0.220 470 L C 2.626 179.547 176.870 0.085 0.000 1.133 470 L CA 0.779 55.677 54.840 0.098 0.000 0.798 470 L CB -0.619 41.477 42.059 0.062 0.000 0.922 470 L HN 0.263 nan 8.230 nan 0.000 0.445 471 A N -0.107 122.767 122.820 0.091 0.000 1.825 471 A HA -0.188 4.132 4.320 0.000 0.000 0.214 471 A C 1.352 178.956 177.584 0.032 0.000 1.206 471 A CA 0.637 52.701 52.037 0.046 0.000 0.609 471 A CB -0.397 18.614 19.000 0.019 0.000 0.851 471 A HN 0.336 nan 8.150 nan 0.000 0.445 472 E N 1.119 121.346 120.200 0.044 0.000 2.081 472 E HA 0.177 4.527 4.350 0.000 0.000 0.270 472 E C 0.114 176.721 176.600 0.012 0.000 1.180 472 E CA 0.467 56.825 56.400 -0.071 0.000 0.926 472 E CB 0.101 29.563 29.700 -0.397 0.000 1.035 472 E HN 0.462 nan 8.360 nan 0.000 0.418 473 T N 1.053 115.606 114.554 -0.001 0.000 3.243 473 T HA 0.216 4.566 4.350 0.000 0.000 0.264 473 T C 0.765 175.467 174.700 0.004 0.000 1.000 473 T CA -0.452 61.661 62.100 0.022 0.000 0.901 473 T CB 0.225 69.105 68.868 0.020 0.000 1.083 473 T HN 0.280 nan 8.240 nan 0.000 0.559 474 K N 1.558 121.945 120.400 -0.022 0.000 2.029 474 K HA 0.097 4.417 4.320 0.000 0.000 0.205 474 K C 0.728 177.327 176.600 -0.001 0.000 1.042 474 K CA 0.556 56.829 56.287 -0.023 0.000 0.949 474 K CB -0.044 32.425 32.500 -0.053 0.000 0.740 474 K HN 0.308 nan 8.250 nan 0.000 0.442 475 N N 1.503 120.207 118.700 0.008 0.000 2.564 475 N HA 0.109 4.849 4.740 0.000 0.000 0.248 475 N C -2.105 173.464 175.510 0.097 0.000 0.986 475 N CA -2.271 50.806 53.050 0.045 0.000 0.921 475 N CB 1.400 39.913 38.487 0.043 0.000 1.136 475 N HN -0.182 nan 8.380 nan 0.000 0.509 476 P HA -0.184 nan 4.420 nan 0.000 0.220 476 P C 0.447 177.811 177.300 0.106 0.000 1.144 476 P CA 1.039 64.193 63.100 0.090 0.000 0.800 476 P CB 0.322 32.056 31.700 0.057 0.000 0.772 477 R N -1.881 118.681 120.500 0.103 0.000 2.339 477 R HA -0.031 4.309 4.340 0.000 0.000 0.199 477 R C 0.657 177.044 176.300 0.146 0.000 1.018 477 R CA -0.104 56.052 56.100 0.094 0.000 1.036 477 R CB -0.647 29.697 30.300 0.073 0.000 0.899 477 R HN 0.238 nan 8.270 nan 0.000 0.473 478 Y N 0.819 121.151 120.300 0.053 0.000 2.402 478 Y HA 0.337 4.887 4.550 0.000 0.000 0.333 478 Y C 0.481 176.449 175.900 0.114 0.000 1.076 478 Y CA -0.025 58.129 58.100 0.090 0.000 1.299 478 Y CB 0.668 39.188 38.460 0.099 0.000 1.197 478 Y HN 0.039 nan 8.280 nan 0.000 0.517 479 G N 4.554 113.136 108.800 -0.364 0.000 2.663 479 G HA2 0.367 4.327 3.960 0.000 0.000 0.299 479 G HA3 0.367 4.327 3.960 0.000 0.000 0.299 479 G C -2.291 172.344 174.900 -0.441 0.000 1.372 479 G CA -0.920 43.992 45.100 -0.312 0.000 0.781 479 G HN 0.476 nan 8.290 nan 0.000 0.491 480 F N 1.466 121.031 119.950 -0.643 0.000 2.420 480 F HA 0.560 5.087 4.527 0.000 0.000 0.342 480 F C 0.057 175.525 175.800 -0.554 0.000 1.113 480 F CA -1.684 55.755 58.000 -0.936 0.000 1.059 480 F CB 1.808 40.149 39.000 -1.097 0.000 1.128 480 F HN 0.301 nan 8.300 nan 0.000 0.475 481 N N 5.050 123.071 118.700 -1.132 0.000 2.719 481 N HA 0.171 4.911 4.740 0.000 0.000 0.243 481 N C 0.674 175.415 175.510 -1.280 0.000 1.104 481 N CA 0.373 52.899 53.050 -0.873 0.000 0.981 481 N CB 0.978 39.136 38.487 -0.549 0.000 1.290 481 N HN 0.810 nan 8.380 nan 0.000 0.513 482 A N 2.728 124.917 122.820 -1.051 0.000 2.245 482 A HA -0.078 4.242 4.320 0.000 0.000 0.217 482 A C 1.847 179.174 177.584 -0.428 0.000 1.171 482 A CA 1.697 53.277 52.037 -0.762 0.000 0.688 482 A CB -0.209 18.634 19.000 -0.261 0.000 0.781 482 A HN 0.661 nan 8.150 nan 0.000 0.479 483 A N -1.057 121.534 122.820 -0.381 0.000 1.997 483 A HA 0.137 4.457 4.320 0.000 0.000 0.212 483 A C 2.195 179.680 177.584 -0.166 0.000 1.178 483 A CA 1.745 53.661 52.037 -0.201 0.000 0.698 483 A CB -0.431 18.472 19.000 -0.161 0.000 0.842 483 A HN 0.711 nan 8.150 nan 0.000 0.458 484 T N -5.232 109.173 114.554 -0.248 0.000 2.990 484 T HA 0.410 4.760 4.350 0.000 0.000 0.250 484 T C 1.276 175.898 174.700 -0.130 0.000 1.041 484 T CA 1.143 63.152 62.100 -0.151 0.000 1.010 484 T CB 0.197 68.979 68.868 -0.144 0.000 1.003 484 T HN 1.678 nan 8.240 nan 0.000 0.499 485 G N 1.370 109.961 108.800 -0.348 0.000 2.212 485 G HA2 -0.162 3.798 3.960 0.000 0.000 0.255 485 G HA3 -0.162 3.798 3.960 0.000 0.000 0.255 485 G C -0.456 174.449 174.900 0.008 0.000 1.062 485 G CA 0.009 44.996 45.100 -0.187 0.000 0.815 485 G HN 0.689 nan 8.290 nan 0.000 0.497 486 E N -1.150 118.894 120.200 -0.260 0.000 2.314 486 E HA 0.556 4.906 4.350 0.000 0.000 0.272 486 E C -0.778 175.779 176.600 -0.072 0.000 0.884 486 E CA -1.045 55.371 56.400 0.027 0.000 0.753 486 E CB 1.420 31.139 29.700 0.031 0.000 1.213 486 E HN 0.056 nan 8.360 nan 0.000 0.432 487 F N 1.840 121.858 119.950 0.113 0.000 2.456 487 F HA 0.290 4.817 4.527 0.000 0.000 0.358 487 F C 0.646 176.459 175.800 0.021 0.000 1.095 487 F CA -0.215 57.789 58.000 0.007 0.000 1.216 487 F CB 0.892 39.909 39.000 0.028 0.000 1.125 487 F HN 0.198 nan 8.300 nan 0.000 0.549 488 V N -0.676 119.256 119.914 0.030 0.000 3.203 488 V HA 0.460 4.580 4.120 0.000 0.000 0.305 488 V C -1.142 175.015 176.094 0.104 0.000 1.361 488 V CA -1.151 61.210 62.300 0.102 0.000 1.066 488 V CB 1.826 33.649 31.823 0.001 0.000 1.085 488 V HN 0.561 nan 8.190 nan 0.000 0.456 489 D N 1.701 122.173 120.400 0.120 0.000 2.374 489 D HA 0.188 4.829 4.640 0.000 0.000 0.240 489 D C 1.253 177.570 176.300 0.029 0.000 1.229 489 D CA -0.361 53.703 54.000 0.107 0.000 0.895 489 D CB 1.285 42.140 40.800 0.091 0.000 1.046 489 D HN 0.534 nan 8.370 nan 0.000 0.498 490 M N 3.115 122.716 119.600 0.001 0.000 2.108 490 M HA -0.196 4.284 4.480 0.000 0.000 0.257 490 M C 2.026 178.312 176.300 -0.024 0.000 1.071 490 M CA 1.133 56.411 55.300 -0.037 0.000 1.093 490 M CB -0.962 31.612 32.600 -0.044 0.000 1.345 490 M HN 0.310 nan 8.290 nan 0.000 0.403 491 V N -0.056 119.857 119.914 -0.002 0.000 2.270 491 V HA -0.243 3.877 4.120 0.000 0.000 0.245 491 V C 2.404 178.496 176.094 -0.003 0.000 1.043 491 V CA 2.090 64.389 62.300 -0.002 0.000 1.014 491 V CB -0.799 31.029 31.823 0.008 0.000 0.645 491 V HN 0.522 nan 8.190 nan 0.000 0.447 492 E N 0.324 120.528 120.200 0.006 0.000 2.160 492 E HA -0.217 4.133 4.350 0.000 0.000 0.195 492 E C 2.043 178.639 176.600 -0.006 0.000 0.991 492 E CA 1.303 57.707 56.400 0.006 0.000 0.810 492 E CB -0.166 29.545 29.700 0.018 0.000 0.742 492 E HN 0.578 nan 8.360 nan 0.000 0.466 493 A N -0.007 122.804 122.820 -0.016 0.000 2.167 493 A HA 0.161 4.481 4.320 0.000 0.000 0.214 493 A C 1.753 179.311 177.584 -0.042 0.000 1.151 493 A CA 1.055 53.072 52.037 -0.035 0.000 0.735 493 A CB -0.386 18.579 19.000 -0.058 0.000 0.802 493 A HN 0.486 nan 8.150 nan 0.000 0.467 494 G N -1.027 107.752 108.800 -0.035 0.000 2.132 494 G HA2 -0.207 3.754 3.960 0.000 0.000 0.234 494 G HA3 -0.207 3.754 3.960 0.000 0.000 0.234 494 G C 0.080 174.952 174.900 -0.047 0.000 0.989 494 G CA 0.206 45.284 45.100 -0.036 0.000 0.676 494 G HN 0.532 nan 8.290 nan 0.000 0.522 495 I N 1.600 122.137 120.570 -0.056 0.000 2.316 495 I HA 0.430 4.600 4.170 0.000 0.000 0.286 495 I C 0.664 176.750 176.117 -0.052 0.000 1.107 495 I CA -0.877 60.383 61.300 -0.068 0.000 1.219 495 I CB 0.627 38.568 38.000 -0.099 0.000 1.455 495 I HN 0.158 nan 8.210 nan 0.000 0.498 496 V N 0.813 120.702 119.914 -0.042 0.000 2.960 496 V HA 0.702 4.822 4.120 0.000 0.000 0.315 496 V C -0.891 175.186 176.094 -0.029 0.000 1.087 496 V CA -0.668 61.614 62.300 -0.030 0.000 0.982 496 V CB 2.699 34.510 31.823 -0.022 0.000 1.039 496 V HN 0.259 nan 8.190 nan 0.000 0.437 497 D N 1.639 122.025 120.400 -0.022 0.000 2.738 497 D HA 0.486 5.126 4.640 0.000 0.000 0.237 497 D C -3.036 173.255 176.300 -0.014 0.000 1.123 497 D CA -1.289 52.699 54.000 -0.020 0.000 0.856 497 D CB 2.637 43.426 40.800 -0.019 0.000 1.552 497 D HN 0.494 nan 8.370 nan 0.000 0.480 498 P HA 0.043 nan 4.420 nan 0.000 0.265 498 P C 0.494 177.791 177.300 -0.006 0.000 1.222 498 P CA -0.058 63.037 63.100 -0.008 0.000 0.767 498 P CB 0.711 32.405 31.700 -0.009 0.000 0.801 499 A N 5.043 127.861 122.820 -0.003 0.000 2.042 499 A HA -0.253 4.067 4.320 0.000 0.000 0.222 499 A C 2.224 179.808 177.584 -0.000 0.000 1.167 499 A CA 1.784 53.820 52.037 -0.001 0.000 0.649 499 A CB -0.986 18.014 19.000 0.001 0.000 0.809 499 A HN 0.531 nan 8.150 nan 0.000 0.457 500 K N -0.024 120.376 120.400 -0.000 0.000 2.026 500 K HA -0.132 4.188 4.320 0.000 0.000 0.208 500 K C 1.995 178.595 176.600 0.000 0.000 1.048 500 K CA 1.886 58.173 56.287 0.001 0.000 0.929 500 K CB -0.426 32.075 32.500 0.001 0.000 0.713 500 K HN 0.476 nan 8.250 nan 0.000 0.439 501 V N -1.086 118.828 119.914 -0.001 0.000 2.295 501 V HA -0.198 3.922 4.120 0.000 0.000 0.246 501 V C 2.021 178.115 176.094 -0.000 0.000 1.049 501 V CA 2.236 64.535 62.300 -0.001 0.000 1.024 501 V CB -1.332 30.489 31.823 -0.004 0.000 0.648 501 V HN 0.243 nan 8.190 nan 0.000 0.447 502 T N 0.611 115.164 114.554 -0.001 0.000 2.580 502 T HA -0.272 4.078 4.350 0.000 0.000 0.265 502 T C 2.012 176.713 174.700 0.002 0.000 1.063 502 T CA 2.690 64.790 62.100 -0.000 0.000 1.170 502 T CB -0.479 68.388 68.868 -0.001 0.000 0.863 502 T HN 0.608 nan 8.240 nan 0.000 0.418 503 R N 0.725 121.226 120.500 0.003 0.000 2.113 503 R HA -0.154 4.186 4.340 0.000 0.000 0.244 503 R C 2.555 178.857 176.300 0.004 0.000 1.142 503 R CA 2.063 58.166 56.100 0.004 0.000 0.953 503 R CB -0.480 29.823 30.300 0.004 0.000 0.860 503 R HN 0.294 nan 8.270 nan 0.000 0.438 504 S N 0.520 116.222 115.700 0.004 0.000 2.348 504 S HA -0.139 4.331 4.470 0.000 0.000 0.221 504 S C 2.074 176.676 174.600 0.005 0.000 1.033 504 S CA 1.168 59.371 58.200 0.004 0.000 1.010 504 S CB -0.448 62.755 63.200 0.005 0.000 0.891 504 S HN 0.599 nan 8.310 nan 0.000 0.442 505 A N 1.937 124.759 122.820 0.004 0.000 1.869 505 A HA -0.182 4.139 4.320 0.000 0.000 0.218 505 A C 2.176 179.762 177.584 0.004 0.000 1.203 505 A CA 2.013 54.053 52.037 0.004 0.000 0.638 505 A CB -1.088 17.914 19.000 0.003 0.000 0.831 505 A HN 0.429 nan 8.150 nan 0.000 0.450 506 L N -0.122 121.103 121.223 0.004 0.000 2.012 506 L HA -0.227 4.113 4.340 0.000 0.000 0.210 506 L C 2.448 179.321 176.870 0.005 0.000 1.073 506 L CA 2.594 57.436 54.840 0.005 0.000 0.748 506 L CB -1.083 40.979 42.059 0.005 0.000 0.891 506 L HN 0.565 nan 8.230 nan 0.000 0.431 507 Q N -0.642 119.161 119.800 0.005 0.000 2.124 507 Q HA -0.183 4.158 4.340 0.000 0.000 0.202 507 Q C 1.924 177.927 176.000 0.005 0.000 0.977 507 Q CA 1.609 57.415 55.803 0.005 0.000 0.850 507 Q CB -0.260 28.481 28.738 0.005 0.000 0.901 507 Q HN 0.626 nan 8.270 nan 0.000 0.429 508 N N 0.383 119.086 118.700 0.005 0.000 2.207 508 N HA -0.058 4.682 4.740 0.000 0.000 0.182 508 N C 1.687 177.199 175.510 0.005 0.000 1.020 508 N CA 1.149 54.202 53.050 0.005 0.000 0.858 508 N CB -0.229 38.261 38.487 0.005 0.000 0.991 508 N HN 0.195 nan 8.380 nan 0.000 0.427 509 A N 1.429 124.251 122.820 0.005 0.000 1.858 509 A HA -0.015 4.305 4.320 0.000 0.000 0.216 509 A C 2.364 179.951 177.584 0.004 0.000 1.190 509 A CA 2.117 54.156 52.037 0.004 0.000 0.617 509 A CB -1.000 18.003 19.000 0.005 0.000 0.827 509 A HN 0.301 nan 8.150 nan 0.000 0.443 510 A N -0.955 121.868 122.820 0.005 0.000 2.024 510 A HA -0.095 4.225 4.320 0.000 0.000 0.220 510 A C 2.430 180.017 177.584 0.005 0.000 1.164 510 A CA 2.189 54.229 52.037 0.005 0.000 0.643 510 A CB -0.826 18.177 19.000 0.005 0.000 0.806 510 A HN 0.572 nan 8.150 nan 0.000 0.451 511 S N -0.542 115.161 115.700 0.004 0.000 2.345 511 S HA -0.095 4.375 4.470 0.000 0.000 0.220 511 S C 1.898 176.500 174.600 0.003 0.000 1.031 511 S CA 1.398 59.601 58.200 0.004 0.000 0.996 511 S CB -0.323 62.880 63.200 0.004 0.000 0.882 511 S HN 0.402 nan 8.310 nan 0.000 0.445 512 I N 1.672 122.244 120.570 0.003 0.000 2.286 512 I HA -0.007 4.163 4.170 0.000 0.000 0.245 512 I C 2.722 178.840 176.117 0.002 0.000 1.104 512 I CA 1.289 62.591 61.300 0.002 0.000 1.397 512 I CB -2.161 35.840 38.000 0.002 0.000 1.072 512 I HN 0.436 nan 8.210 nan 0.000 0.417 513 G N 1.304 110.106 108.800 0.003 0.000 2.586 513 G HA2 -0.324 3.637 3.960 0.000 0.000 0.218 513 G HA3 -0.324 3.637 3.960 0.000 0.000 0.218 513 G C 1.877 176.780 174.900 0.004 0.000 1.216 513 G CA 1.636 46.738 45.100 0.004 0.000 0.786 513 G HN 0.475 nan 8.290 nan 0.000 0.583 514 A N 0.370 123.193 122.820 0.004 0.000 1.927 514 A HA -0.085 4.235 4.320 0.000 0.000 0.220 514 A C 2.449 180.035 177.584 0.004 0.000 1.185 514 A CA 1.796 53.835 52.037 0.005 0.000 0.639 514 A CB -0.525 18.478 19.000 0.005 0.000 0.820 514 A HN 0.326 nan 8.150 nan 0.000 0.451 515 L N -0.370 120.855 121.223 0.003 0.000 1.990 515 L HA -0.235 4.105 4.340 0.000 0.000 0.213 515 L C 2.589 179.460 176.870 0.001 0.000 1.072 515 L CA 2.118 56.959 54.840 0.002 0.000 0.755 515 L CB -1.276 40.783 42.059 0.000 0.000 0.889 515 L HN 0.467 nan 8.230 nan 0.000 0.432 516 I N -0.238 120.333 120.570 0.001 0.000 2.118 516 I HA -0.382 3.788 4.170 0.000 0.000 0.241 516 I C 2.475 178.593 176.117 0.003 0.000 1.070 516 I CA 1.239 62.539 61.300 0.001 0.000 1.327 516 I CB -0.380 37.621 38.000 0.002 0.000 1.034 516 I HN 0.254 nan 8.210 nan 0.000 0.405 517 L N 0.418 121.644 121.223 0.005 0.000 2.270 517 L HA -0.211 4.129 4.340 0.000 0.000 0.217 517 L C 2.259 179.134 176.870 0.008 0.000 1.107 517 L CA 1.793 56.637 54.840 0.007 0.000 0.772 517 L CB -1.358 40.706 42.059 0.007 0.000 0.902 517 L HN 0.499 nan 8.230 nan 0.000 0.439 518 T N -5.045 109.512 114.554 0.006 0.000 3.163 518 T HA 0.076 4.426 4.350 0.000 0.000 0.252 518 T C 0.705 175.409 174.700 0.006 0.000 1.056 518 T CA -0.315 61.790 62.100 0.008 0.000 0.947 518 T CB -0.405 68.466 68.868 0.006 0.000 1.016 518 T HN 0.058 nan 8.240 nan 0.000 0.554 519 T N 2.404 116.960 114.554 0.004 0.000 2.907 519 T HA 0.368 4.719 4.350 0.000 0.000 0.298 519 T C 0.573 175.278 174.700 0.009 0.000 1.017 519 T CA -0.315 61.784 62.100 -0.002 0.000 1.118 519 T CB 1.550 70.414 68.868 -0.008 0.000 0.948 519 T HN 0.290 nan 8.240 nan 0.000 0.531 520 E N 0.395 120.599 120.200 0.006 0.000 2.702 520 E HA 0.480 4.831 4.350 0.000 0.000 0.225 520 E C -0.302 176.312 176.600 0.024 0.000 0.942 520 E CA -0.079 56.347 56.400 0.044 0.000 1.210 520 E CB 0.689 30.430 29.700 0.067 0.000 1.143 520 E HN 0.807 nan 8.360 nan 0.000 0.544 521 A N -0.631 122.134 122.820 -0.091 0.000 2.601 521 A HA 0.710 5.030 4.320 0.000 0.000 0.291 521 A C -1.640 175.805 177.584 -0.231 0.000 1.075 521 A CA -0.453 51.403 52.037 -0.303 0.000 0.671 521 A CB 1.554 20.254 19.000 -0.499 0.000 1.277 521 A HN 0.040 nan 8.150 nan 0.000 0.417 522 V N 0.369 120.111 119.914 -0.286 0.000 2.851 522 V HA 0.545 4.665 4.120 0.000 0.000 0.307 522 V C -1.016 174.967 176.094 -0.186 0.000 1.129 522 V CA -0.528 61.669 62.300 -0.173 0.000 0.932 522 V CB 2.070 33.831 31.823 -0.105 0.000 1.024 522 V HN 0.909 nan 8.190 nan 0.000 0.426 523 V N 3.963 123.798 119.914 -0.132 0.000 2.304 523 V HA 0.857 4.977 4.120 0.000 0.000 0.278 523 V C 0.351 176.393 176.094 -0.085 0.000 1.018 523 V CA -0.086 62.144 62.300 -0.115 0.000 0.814 523 V CB 1.065 32.828 31.823 -0.101 0.000 1.021 523 V HN 1.041 nan 8.190 nan 0.000 0.440 524 A N 3.950 126.717 122.820 -0.089 0.000 2.392 524 A HA 0.893 5.213 4.320 0.000 0.000 0.283 524 A C -0.314 177.162 177.584 -0.180 0.000 1.197 524 A CA -0.733 51.244 52.037 -0.100 0.000 0.895 524 A CB 0.959 19.929 19.000 -0.051 0.000 1.400 524 A HN 0.556 nan 8.150 nan 0.000 0.461 525 E N 1.133 121.119 120.200 -0.358 0.000 2.316 525 E HA 0.141 4.491 4.350 0.000 0.000 0.275 525 E C -0.523 175.796 176.600 -0.469 0.000 1.029 525 E CA -0.166 55.950 56.400 -0.473 0.000 0.871 525 E CB 1.021 30.316 29.700 -0.675 0.000 1.022 525 E HN 0.474 nan 8.360 nan 0.000 0.418 526 K N 4.750 125.011 120.400 -0.231 0.000 2.412 526 K HA 0.061 4.382 4.320 0.000 0.000 0.284 526 K C -2.029 174.516 176.600 -0.093 0.000 1.046 526 K CA -1.321 54.893 56.287 -0.121 0.000 0.999 526 K CB 0.317 32.779 32.500 -0.063 0.000 0.941 526 K HN 0.156 nan 8.250 nan 0.000 0.474 527 P HA -0.165 nan 4.420 nan 0.000 0.251 527 P C -0.732 176.607 177.300 0.064 0.000 1.154 527 P CA 0.549 63.718 63.100 0.116 0.000 0.805 527 P CB 0.215 31.981 31.700 0.110 0.000 0.759 528 E N 4.480 124.730 120.200 0.083 0.000 2.493 528 E HA -0.089 4.261 4.350 0.000 0.000 0.255 528 E C 0.002 176.625 176.600 0.039 0.000 0.999 528 E CA -0.245 56.183 56.400 0.047 0.000 0.934 528 E CB -0.039 29.695 29.700 0.057 0.000 0.940 528 E HN 0.243 nan 8.360 nan 0.000 0.473 529 K N 3.102 123.516 120.400 0.023 0.000 3.730 529 K HA -0.246 4.074 4.320 0.000 0.000 0.276 529 K C -0.803 175.809 176.600 0.020 0.000 0.904 529 K CA 0.932 57.230 56.287 0.018 0.000 0.741 529 K CB -0.939 31.570 32.500 0.015 0.000 1.542 529 K HN 0.517 nan 8.250 nan 0.000 0.446 530 K N 0.296 120.709 120.400 0.022 0.000 2.548 530 K HA 0.451 4.772 4.320 0.000 0.000 0.282 530 K C -0.694 175.918 176.600 0.019 0.000 1.006 530 K CA -1.008 55.291 56.287 0.021 0.000 0.892 530 K CB 2.288 34.805 32.500 0.029 0.000 1.499 530 K HN 0.159 nan 8.250 nan 0.000 0.433 531 E N 0.000 120.209 120.200 0.016 0.000 2.725 531 E HA 0.000 4.350 4.350 0.000 0.000 0.291 531 E CA 0.000 56.408 56.400 0.014 0.000 0.976 531 E CB 0.000 29.706 29.700 0.010 0.000 0.812 531 E HN 0.000 nan 8.360 nan 0.000 0.440