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 1a8b_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.091 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 L N 0.842 122.117 121.223 0.087 0.000 2.379 3 L HA 0.764 5.103 4.340 -0.002 0.000 0.269 3 L C 0.461 177.408 176.870 0.128 0.000 1.084 3 L CA 0.231 55.133 54.840 0.103 0.000 0.802 3 L CB 0.891 43.001 42.059 0.085 0.000 1.175 3 L HN 0.406 nan 8.230 nan 0.000 0.448 4 R N -0.019 120.583 120.500 0.171 0.000 2.604 4 R HA 0.569 4.909 4.340 -0.002 0.000 0.261 4 R C -0.769 175.644 176.300 0.189 0.000 1.080 4 R CA -0.420 55.780 56.100 0.167 0.000 0.917 4 R CB 1.807 32.219 30.300 0.186 0.000 1.252 4 R HN 0.810 nan 8.270 nan 0.000 0.456 5 G N -0.230 108.641 108.800 0.118 0.000 2.531 5 G HA2 0.293 4.252 3.960 -0.002 0.000 0.313 5 G HA3 0.293 4.252 3.960 -0.002 0.000 0.313 5 G C 0.868 175.813 174.900 0.076 0.000 1.238 5 G CA 0.108 45.272 45.100 0.107 0.000 0.994 5 G HN 0.637 nan 8.290 nan 0.000 0.493 6 T N -2.922 111.671 114.554 0.065 0.000 3.010 6 T HA 0.053 4.403 4.350 -0.002 0.000 0.252 6 T C 0.953 175.659 174.700 0.009 0.000 1.047 6 T CA 0.286 62.404 62.100 0.031 0.000 1.140 6 T CB -0.097 68.804 68.868 0.056 0.000 0.885 6 T HN 0.180 nan 8.240 nan 0.000 0.464 7 V N 3.704 123.626 119.914 0.013 0.000 2.455 7 V HA 0.441 4.560 4.120 -0.002 0.000 0.273 7 V C 0.343 176.437 176.094 0.000 0.000 1.045 7 V CA -0.375 61.926 62.300 0.002 0.000 0.976 7 V CB 0.337 32.155 31.823 -0.007 0.000 0.993 7 V HN 0.687 nan 8.190 nan 0.000 0.475 8 T N 1.406 115.962 114.554 0.004 0.000 2.916 8 T HA 0.408 4.757 4.350 -0.002 0.000 0.292 8 T C -0.732 173.973 174.700 0.009 0.000 1.064 8 T CA -0.964 61.137 62.100 0.003 0.000 1.011 8 T CB 1.530 70.401 68.868 0.004 0.000 1.152 8 T HN 0.445 nan 8.240 nan 0.000 0.510 9 D N 1.009 121.406 120.400 -0.006 0.000 2.493 9 D HA 0.137 4.776 4.640 -0.002 0.000 0.240 9 D C -0.615 175.719 176.300 0.057 0.000 1.142 9 D CA 0.129 54.120 54.000 -0.015 0.000 0.872 9 D CB 0.165 40.948 40.800 -0.029 0.000 1.173 9 D HN 0.411 nan 8.370 nan 0.000 0.467 10 F N 2.295 122.183 119.950 -0.104 0.000 2.467 10 F HA 0.102 4.628 4.527 -0.002 0.000 0.362 10 F C 0.376 176.197 175.800 0.036 0.000 1.090 10 F CA -0.473 57.512 58.000 -0.026 0.000 1.202 10 F CB 0.435 39.429 39.000 -0.010 0.000 1.113 10 F HN 0.009 nan 8.300 nan 0.000 0.541 11 S N 4.142 119.511 115.700 -0.551 0.000 2.564 11 S HA 0.421 4.891 4.470 -0.002 0.000 0.278 11 S C 0.681 174.792 174.600 -0.815 0.000 1.333 11 S CA 0.214 58.120 58.200 -0.491 0.000 1.048 11 S CB 0.738 63.731 63.200 -0.345 0.000 0.900 11 S HN 1.334 nan 8.310 nan 0.000 0.505 12 G N 2.140 110.742 108.800 -0.330 0.000 2.273 12 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.280 12 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.280 12 G C -0.167 174.734 174.900 0.002 0.000 1.047 12 G CA -0.086 44.900 45.100 -0.191 0.000 0.869 12 G HN 0.636 nan 8.290 nan 0.000 0.502 13 F N 1.012 120.974 119.950 0.020 0.000 2.459 13 F HA 0.574 5.100 4.527 -0.001 0.000 0.346 13 F C 0.129 176.037 175.800 0.180 0.000 1.128 13 F CA -0.821 57.384 58.000 0.341 0.000 1.268 13 F CB 1.210 40.412 39.000 0.336 0.000 1.161 13 F HN 0.097 nan 8.300 nan 0.000 0.583 14 D N 3.593 123.757 120.400 -0.393 0.000 2.602 14 D HA 0.230 4.869 4.640 -0.002 0.000 0.245 14 D C 0.785 176.618 176.300 -0.778 0.000 1.325 14 D CA 0.014 53.711 54.000 -0.505 0.000 0.952 14 D CB 1.694 42.395 40.800 -0.165 0.000 1.317 14 D HN 0.742 nan 8.370 nan 0.000 0.577 15 G N 3.091 111.302 108.800 -0.981 0.000 2.440 15 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 15 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 15 G C 1.426 176.206 174.900 -0.200 0.000 1.154 15 G CA 0.694 45.428 45.100 -0.610 0.000 0.767 15 G HN 0.481 nan 8.290 nan 0.000 0.552 16 R N 0.326 120.724 120.500 -0.170 0.000 2.062 16 R HA 0.061 4.400 4.340 -0.002 0.000 0.231 16 R C 3.017 179.300 176.300 -0.027 0.000 1.136 16 R CA 1.376 57.436 56.100 -0.067 0.000 0.948 16 R CB -0.430 29.822 30.300 -0.080 0.000 0.845 16 R HN 0.281 nan 8.270 nan 0.000 0.430 17 A N 1.394 124.183 122.820 -0.052 0.000 1.884 17 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 17 A C 1.675 179.274 177.584 0.025 0.000 1.197 17 A CA 2.285 54.318 52.037 -0.006 0.000 0.637 17 A CB -0.811 18.184 19.000 -0.009 0.000 0.827 17 A HN 0.410 nan 8.150 nan 0.000 0.450 18 D N -0.307 120.093 120.400 0.001 0.000 2.144 18 D HA 0.013 4.652 4.640 -0.002 0.000 0.199 18 D C 2.146 178.512 176.300 0.109 0.000 0.984 18 D CA 1.447 55.477 54.000 0.050 0.000 0.834 18 D CB -0.427 40.420 40.800 0.080 0.000 0.955 18 D HN 0.462 nan 8.370 nan 0.000 0.465 19 A N 0.911 123.827 122.820 0.160 0.000 1.969 19 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 19 A C 1.987 179.787 177.584 0.360 0.000 1.169 19 A CA 1.099 53.337 52.037 0.335 0.000 0.635 19 A CB -0.359 18.898 19.000 0.427 0.000 0.810 19 A HN 0.179 nan 8.150 nan 0.000 0.445 20 E N -0.066 120.283 120.200 0.249 0.000 2.106 20 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 20 E C 1.959 178.628 176.600 0.116 0.000 0.984 20 E CA 1.284 57.810 56.400 0.210 0.000 0.806 20 E CB -0.284 29.510 29.700 0.157 0.000 0.750 20 E HN 0.460 nan 8.360 nan 0.000 0.458 21 V N 1.639 121.609 119.914 0.093 0.000 2.358 21 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 21 V C 2.367 178.493 176.094 0.053 0.000 1.047 21 V CA 1.380 63.714 62.300 0.056 0.000 1.035 21 V CB -0.483 31.362 31.823 0.038 0.000 0.658 21 V HN 0.224 nan 8.190 nan 0.000 0.452 22 L N -0.801 120.472 121.223 0.082 0.000 2.056 22 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 22 L C 2.887 179.818 176.870 0.102 0.000 1.078 22 L CA 1.346 56.220 54.840 0.056 0.000 0.749 22 L CB -0.554 41.511 42.059 0.009 0.000 0.901 22 L HN 0.200 nan 8.230 nan 0.000 0.433 23 R N 0.764 121.371 120.500 0.179 0.000 2.083 23 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 23 R C 2.223 178.470 176.300 -0.088 0.000 1.137 23 R CA 1.670 57.733 56.100 -0.061 0.000 0.951 23 R CB -0.251 29.659 30.300 -0.649 0.000 0.851 23 R HN 0.352 nan 8.270 nan 0.000 0.434 24 K N -0.396 119.977 120.400 -0.044 0.000 2.209 24 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 24 K C 1.903 178.497 176.600 -0.010 0.000 1.048 24 K CA 1.272 57.544 56.287 -0.024 0.000 0.940 24 K CB -0.075 32.426 32.500 0.001 0.000 0.729 24 K HN 0.159 nan 8.250 nan 0.000 0.451 25 A N 0.293 123.115 122.820 0.002 0.000 2.119 25 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 25 A C 1.857 179.442 177.584 0.002 0.000 1.153 25 A CA 1.142 53.182 52.037 0.005 0.000 0.692 25 A CB -0.190 18.816 19.000 0.010 0.000 0.799 25 A HN 0.188 nan 8.150 nan 0.000 0.458 26 M N -1.703 117.894 119.600 -0.005 0.000 2.638 26 M HA 0.160 4.639 4.480 -0.002 0.000 0.256 26 M C 0.579 176.870 176.300 -0.015 0.000 1.282 26 M CA -0.069 55.228 55.300 -0.005 0.000 1.155 26 M CB 0.224 32.825 32.600 0.002 0.000 1.345 26 M HN 0.076 nan 8.290 nan 0.000 0.523 27 K N 2.525 122.904 120.400 -0.035 0.000 2.504 27 K HA 0.233 4.552 4.320 -0.002 0.000 0.278 27 K C 0.484 177.068 176.600 -0.026 0.000 1.025 27 K CA 1.509 57.769 56.287 -0.046 0.000 1.093 27 K CB -0.541 31.915 32.500 -0.072 0.000 0.873 27 K HN 0.412 nan 8.250 nan 0.000 0.483 28 G N 2.779 111.566 108.800 -0.021 0.000 2.645 28 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.239 28 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.239 28 G C -0.721 174.174 174.900 -0.008 0.000 1.331 28 G CA -0.262 44.830 45.100 -0.013 0.000 0.890 28 G HN 0.683 nan 8.290 nan 0.000 0.572 29 L N 1.805 123.025 121.223 -0.006 0.000 2.455 29 L HA 0.491 4.830 4.340 -0.002 0.000 0.272 29 L C 1.453 178.321 176.870 -0.002 0.000 1.174 29 L CA 1.364 56.202 54.840 -0.003 0.000 0.869 29 L CB 0.136 42.193 42.059 -0.003 0.000 1.130 29 L HN 2.363 nan 8.230 nan 0.000 0.474 30 G N 2.782 111.582 108.800 -0.000 0.000 2.582 30 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.222 30 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.222 30 G C -0.689 174.214 174.900 0.005 0.000 1.311 30 G CA -0.468 44.633 45.100 0.002 0.000 0.915 30 G HN 0.703 nan 8.290 nan 0.000 0.528 31 T N -0.238 114.322 114.554 0.009 0.000 3.393 31 T HA 0.432 4.781 4.350 -0.002 0.000 0.359 31 T C -1.557 173.155 174.700 0.020 0.000 1.380 31 T CA -0.179 61.932 62.100 0.018 0.000 1.132 31 T CB 1.899 70.787 68.868 0.034 0.000 1.284 31 T HN 0.890 nan 8.240 nan 0.000 0.477 32 D N 1.897 122.310 120.400 0.021 0.000 2.564 32 D HA 0.250 4.889 4.640 -0.002 0.000 0.226 32 D C 1.054 177.378 176.300 0.040 0.000 1.149 32 D CA -0.499 53.512 54.000 0.018 0.000 0.994 32 D CB 0.589 41.396 40.800 0.012 0.000 1.029 32 D HN 0.496 nan 8.370 nan 0.000 0.517 33 E N 0.683 120.916 120.200 0.055 0.000 2.233 33 E HA -0.200 4.149 4.350 -0.002 0.000 0.199 33 E C 1.258 177.903 176.600 0.075 0.000 1.004 33 E CA 1.122 57.592 56.400 0.117 0.000 0.819 33 E CB 0.221 29.929 29.700 0.012 0.000 0.738 33 E HN 0.506 nan 8.360 nan 0.000 0.478 34 D N -0.573 119.832 120.400 0.009 0.000 2.117 34 D HA -0.065 4.574 4.640 -0.002 0.000 0.198 34 D C 1.761 178.076 176.300 0.025 0.000 0.982 34 D CA 1.050 55.052 54.000 0.003 0.000 0.828 34 D CB 0.094 40.885 40.800 -0.015 0.000 0.967 34 D HN 0.106 nan 8.370 nan 0.000 0.464 35 S N 0.383 116.098 115.700 0.026 0.000 2.406 35 S HA -0.029 4.440 4.470 -0.002 0.000 0.228 35 S C 2.141 176.754 174.600 0.021 0.000 1.020 35 S CA 0.217 58.427 58.200 0.018 0.000 0.965 35 S CB 0.161 63.369 63.200 0.014 0.000 0.798 35 S HN 0.241 nan 8.310 nan 0.000 0.488 36 I N 1.862 122.457 120.570 0.043 0.000 2.072 36 I HA -0.175 3.994 4.170 -0.002 0.000 0.235 36 I C 2.430 178.582 176.117 0.058 0.000 1.058 36 I CA 1.168 62.490 61.300 0.038 0.000 1.320 36 I CB -0.467 37.569 38.000 0.060 0.000 1.047 36 I HN 0.260 nan 8.210 nan 0.000 0.397 37 L N 0.708 122.025 121.223 0.157 0.000 2.081 37 L HA -0.254 4.085 4.340 -0.002 0.000 0.212 37 L C 2.236 179.147 176.870 0.069 0.000 1.080 37 L CA 1.900 56.851 54.840 0.185 0.000 0.754 37 L CB -0.566 41.666 42.059 0.289 0.000 0.893 37 L HN 0.367 nan 8.230 nan 0.000 0.433 38 N N 0.056 118.778 118.700 0.036 0.000 2.309 38 N HA -0.148 4.591 4.740 -0.002 0.000 0.182 38 N C 1.794 177.284 175.510 -0.033 0.000 1.018 38 N CA 1.299 54.349 53.050 0.001 0.000 0.876 38 N CB -0.038 38.447 38.487 -0.003 0.000 0.972 38 N HN 0.324 nan 8.380 nan 0.000 0.434 39 L N 1.235 122.435 121.223 -0.038 0.000 2.127 39 L HA 0.100 4.439 4.340 -0.002 0.000 0.203 39 L C 2.016 178.831 176.870 -0.091 0.000 1.080 39 L CA 1.129 55.920 54.840 -0.081 0.000 0.768 39 L CB -0.708 41.317 42.059 -0.057 0.000 0.924 39 L HN 0.049 nan 8.230 nan 0.000 0.444 40 L N -0.639 120.547 121.223 -0.061 0.000 2.109 40 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 40 L C 2.164 178.992 176.870 -0.070 0.000 1.086 40 L CA 1.565 56.361 54.840 -0.074 0.000 0.760 40 L CB -0.976 41.035 42.059 -0.080 0.000 0.910 40 L HN 0.429 nan 8.230 nan 0.000 0.437 41 T N -3.195 111.333 114.554 -0.044 0.000 3.163 41 T HA 0.106 4.455 4.350 -0.002 0.000 0.260 41 T C 1.183 175.857 174.700 -0.043 0.000 1.156 41 T CA 0.653 62.732 62.100 -0.035 0.000 1.072 41 T CB 0.077 68.940 68.868 -0.008 0.000 0.937 41 T HN 0.284 nan 8.240 nan 0.000 0.528 42 A N 0.533 123.309 122.820 -0.073 0.000 2.470 42 A HA 0.482 4.801 4.320 -0.002 0.000 0.251 42 A C 0.619 178.140 177.584 -0.106 0.000 1.245 42 A CA -0.612 51.377 52.037 -0.080 0.000 0.932 42 A CB 0.320 19.245 19.000 -0.125 0.000 1.037 42 A HN 0.195 nan 8.150 nan 0.000 0.522 43 R N 0.799 121.224 120.500 -0.125 0.000 2.637 43 R HA 0.456 4.795 4.340 -0.002 0.000 0.291 43 R C 0.279 176.499 176.300 -0.132 0.000 0.963 43 R CA -0.176 55.827 56.100 -0.162 0.000 0.901 43 R CB 1.469 31.641 30.300 -0.213 0.000 1.160 43 R HN 0.411 nan 8.270 nan 0.000 0.457 44 S N 0.913 116.530 115.700 -0.139 0.000 2.598 44 S HA -0.029 4.440 4.470 -0.002 0.000 0.256 44 S C 1.074 175.600 174.600 -0.124 0.000 1.350 44 S CA -0.289 57.846 58.200 -0.109 0.000 0.984 44 S CB 0.731 63.870 63.200 -0.101 0.000 0.930 44 S HN 0.703 nan 8.310 nan 0.000 0.577 45 N N 0.718 119.364 118.700 -0.089 0.000 2.409 45 N HA -0.068 4.671 4.740 -0.002 0.000 0.179 45 N C 1.750 177.209 175.510 -0.085 0.000 1.032 45 N CA 1.007 54.004 53.050 -0.088 0.000 0.898 45 N CB -0.683 37.764 38.487 -0.067 0.000 0.971 45 N HN 0.740 nan 8.380 nan 0.000 0.441 46 A N 1.226 123.997 122.820 -0.082 0.000 1.858 46 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 46 A C 2.197 179.723 177.584 -0.096 0.000 1.190 46 A CA 1.361 53.358 52.037 -0.066 0.000 0.617 46 A CB -0.730 18.235 19.000 -0.059 0.000 0.827 46 A HN 0.468 nan 8.150 nan 0.000 0.443 47 Q N -0.748 118.918 119.800 -0.222 0.000 2.124 47 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 47 Q C 2.303 178.195 176.000 -0.179 0.000 0.977 47 Q CA 1.490 57.036 55.803 -0.430 0.000 0.850 47 Q CB -0.195 28.004 28.738 -0.898 0.000 0.901 47 Q HN 0.637 nan 8.270 nan 0.000 0.429 48 R N 0.233 120.658 120.500 -0.125 0.000 2.127 48 R HA -0.149 4.191 4.340 -0.002 0.000 0.238 48 R C 2.187 178.481 176.300 -0.010 0.000 1.134 48 R CA 1.020 57.087 56.100 -0.054 0.000 0.975 48 R CB -0.091 30.155 30.300 -0.090 0.000 0.865 48 R HN 0.273 nan 8.270 nan 0.000 0.447 49 Q N 0.795 120.587 119.800 -0.013 0.000 2.123 49 Q HA -0.112 4.227 4.340 -0.002 0.000 0.199 49 Q C 2.020 178.058 176.000 0.063 0.000 0.966 49 Q CA 1.331 57.138 55.803 0.007 0.000 0.845 49 Q CB -0.161 28.575 28.738 -0.004 0.000 0.907 49 Q HN 0.502 nan 8.270 nan 0.000 0.439 50 Q N 0.231 120.100 119.800 0.115 0.000 2.084 50 Q HA -0.077 4.262 4.340 -0.002 0.000 0.202 50 Q C 2.215 178.348 176.000 0.221 0.000 0.978 50 Q CA 0.969 56.886 55.803 0.192 0.000 0.844 50 Q CB -0.133 28.809 28.738 0.340 0.000 0.898 50 Q HN 0.362 nan 8.270 nan 0.000 0.426 51 I N 0.471 121.211 120.570 0.283 0.000 2.361 51 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 51 I C 2.236 178.441 176.117 0.147 0.000 1.133 51 I CA 0.897 62.332 61.300 0.224 0.000 1.413 51 I CB -0.267 37.860 38.000 0.213 0.000 1.073 51 I HN 0.154 nan 8.210 nan 0.000 0.424 52 A N -0.125 122.749 122.820 0.089 0.000 2.067 52 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 52 A C 2.096 179.756 177.584 0.125 0.000 1.156 52 A CA 1.166 53.243 52.037 0.067 0.000 0.683 52 A CB -0.306 18.694 19.000 -0.000 0.000 0.808 52 A HN 0.353 nan 8.150 nan 0.000 0.455 53 E N 0.351 120.616 120.200 0.108 0.000 1.998 53 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 53 E C 1.953 178.618 176.600 0.107 0.000 1.003 53 E CA 1.467 57.922 56.400 0.093 0.000 0.829 53 E CB -0.129 29.616 29.700 0.075 0.000 0.777 53 E HN 0.474 nan 8.360 nan 0.000 0.460 54 E N 0.032 120.293 120.200 0.102 0.000 2.114 54 E HA -0.246 4.103 4.350 -0.002 0.000 0.199 54 E C 2.039 178.716 176.600 0.130 0.000 1.008 54 E CA 1.032 57.477 56.400 0.074 0.000 0.810 54 E CB -0.546 29.193 29.700 0.064 0.000 0.739 54 E HN 0.322 nan 8.360 nan 0.000 0.456 55 F N 1.460 121.466 119.950 0.092 0.000 2.216 55 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 55 F C 2.390 178.311 175.800 0.202 0.000 1.085 55 F CA 1.582 59.717 58.000 0.224 0.000 1.326 55 F CB 0.124 39.235 39.000 0.185 0.000 1.027 55 F HN -0.103 nan 8.300 nan 0.000 0.497 56 K N -0.767 119.784 120.400 0.252 0.000 2.166 56 K HA -0.085 4.235 4.320 -0.002 0.000 0.201 56 K C 2.213 178.815 176.600 0.004 0.000 1.052 56 K CA 1.358 57.727 56.287 0.136 0.000 0.969 56 K CB -0.208 32.373 32.500 0.135 0.000 0.761 56 K HN 0.368 nan 8.250 nan 0.000 0.459 57 T N -0.523 114.016 114.554 -0.026 0.000 2.904 57 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 57 T C 1.896 176.467 174.700 -0.215 0.000 1.059 57 T CA 0.746 62.793 62.100 -0.089 0.000 1.137 57 T CB -0.160 68.670 68.868 -0.063 0.000 0.879 57 T HN 0.127 nan 8.240 nan 0.000 0.467 58 L N -1.396 119.599 121.223 -0.379 0.000 2.179 58 L HA 0.244 4.583 4.340 -0.002 0.000 0.208 58 L C 1.764 178.006 176.870 -1.048 0.000 1.096 58 L CA 1.034 55.420 54.840 -0.757 0.000 0.779 58 L CB -0.213 41.192 42.059 -1.091 0.000 0.922 58 L HN 0.262 nan 8.230 nan 0.000 0.443 59 F N -1.459 118.349 119.950 -0.236 0.000 2.784 59 F HA 0.369 4.895 4.527 -0.002 0.000 0.323 59 F C 1.608 177.300 175.800 -0.181 0.000 1.085 59 F CA 0.202 58.042 58.000 -0.267 0.000 1.196 59 F CB 0.076 38.779 39.000 -0.495 0.000 1.053 59 F HN 0.002 nan 8.300 nan 0.000 0.578 60 G N 1.611 110.401 108.800 -0.016 0.000 2.160 60 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.251 60 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.251 60 G C 0.203 175.139 174.900 0.060 0.000 1.008 60 G CA -0.051 45.060 45.100 0.019 0.000 0.724 60 G HN 0.374 nan 8.290 nan 0.000 0.514 61 R N -0.680 119.880 120.500 0.101 0.000 2.854 61 R HA 0.575 4.914 4.340 -0.002 0.000 0.271 61 R C -1.343 175.140 176.300 0.306 0.000 0.996 61 R CA -0.880 55.321 56.100 0.169 0.000 0.961 61 R CB 1.370 31.755 30.300 0.141 0.000 1.182 61 R HN 0.190 nan 8.270 nan 0.000 0.479 62 D N 1.244 121.805 120.400 0.268 0.000 2.392 62 D HA 0.093 4.732 4.640 -0.002 0.000 0.228 62 D C 0.634 177.013 176.300 0.131 0.000 1.074 62 D CA -0.493 53.624 54.000 0.195 0.000 0.838 62 D CB 1.217 42.070 40.800 0.088 0.000 1.067 62 D HN 0.300 nan 8.370 nan 0.000 0.511 63 L N 4.546 125.770 121.223 0.002 0.000 2.042 63 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 63 L C 1.521 178.216 176.870 -0.292 0.000 1.076 63 L CA 1.722 56.264 54.840 -0.497 0.000 0.749 63 L CB -0.305 41.343 42.059 -0.685 0.000 0.893 63 L HN 0.515 nan 8.230 nan 0.000 0.432 64 V N -0.389 119.426 119.914 -0.166 0.000 2.453 64 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 64 V C 2.274 178.305 176.094 -0.104 0.000 1.048 64 V CA 1.899 64.112 62.300 -0.145 0.000 1.049 64 V CB -0.802 30.950 31.823 -0.120 0.000 0.672 64 V HN 0.541 nan 8.190 nan 0.000 0.457 65 N N -0.275 118.390 118.700 -0.059 0.000 2.270 65 N HA -0.150 4.589 4.740 -0.002 0.000 0.181 65 N C 1.496 176.990 175.510 -0.027 0.000 1.016 65 N CA 1.091 54.123 53.050 -0.030 0.000 0.870 65 N CB 0.002 38.489 38.487 0.001 0.000 0.979 65 N HN 0.412 nan 8.380 nan 0.000 0.431 66 D N 0.317 120.703 120.400 -0.024 0.000 2.081 66 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 66 D C 1.867 178.132 176.300 -0.058 0.000 0.986 66 D CA 1.056 55.047 54.000 -0.016 0.000 0.837 66 D CB -0.295 40.517 40.800 0.020 0.000 0.985 66 D HN 0.219 nan 8.370 nan 0.000 0.448 67 M N 0.374 119.904 119.600 -0.118 0.000 2.108 67 M HA -0.254 4.225 4.480 -0.002 0.000 0.257 67 M C 2.077 178.312 176.300 -0.108 0.000 1.071 67 M CA 1.582 56.803 55.300 -0.132 0.000 1.093 67 M CB -0.097 32.387 32.600 -0.192 0.000 1.345 67 M HN -0.070 nan 8.290 nan 0.000 0.403 68 K N -0.346 119.996 120.400 -0.097 0.000 2.152 68 K HA -0.150 4.170 4.320 -0.002 0.000 0.206 68 K C 1.624 178.196 176.600 -0.047 0.000 1.048 68 K CA 1.806 58.048 56.287 -0.075 0.000 0.933 68 K CB 0.041 32.503 32.500 -0.063 0.000 0.721 68 K HN 0.399 nan 8.250 nan 0.000 0.447 69 S N 0.644 116.323 115.700 -0.034 0.000 2.414 69 S HA -0.029 4.440 4.470 -0.002 0.000 0.227 69 S C 1.461 176.053 174.600 -0.014 0.000 1.022 69 S CA 0.399 58.588 58.200 -0.018 0.000 0.958 69 S CB -0.024 63.171 63.200 -0.008 0.000 0.797 69 S HN 0.306 nan 8.310 nan 0.000 0.493 70 E N 1.963 122.153 120.200 -0.017 0.000 2.004 70 E HA 0.090 4.439 4.350 -0.002 0.000 0.192 70 E C 0.936 177.542 176.600 0.010 0.000 0.987 70 E CA 0.411 56.809 56.400 -0.004 0.000 0.822 70 E CB -0.597 29.098 29.700 -0.008 0.000 0.779 70 E HN 0.454 nan 8.360 nan 0.000 0.458 71 L N 0.381 121.609 121.223 0.008 0.000 2.474 71 L HA 0.166 4.505 4.340 -0.002 0.000 0.259 71 L C 0.853 177.733 176.870 0.017 0.000 1.232 71 L CA 0.266 55.134 54.840 0.046 0.000 0.821 71 L CB 0.232 42.282 42.059 -0.016 0.000 1.108 71 L HN 0.031 nan 8.230 nan 0.000 0.495 72 T N -0.993 113.591 114.554 0.051 0.000 2.762 72 T HA 0.580 4.929 4.350 -0.002 0.000 0.301 72 T C -0.045 174.662 174.700 0.013 0.000 1.299 72 T CA 0.340 62.448 62.100 0.012 0.000 1.005 72 T CB 1.307 70.182 68.868 0.012 0.000 1.377 72 T HN 1.144 nan 8.240 nan 0.000 0.504 73 G N 2.163 110.944 108.800 -0.032 0.000 2.578 73 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.284 73 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.284 73 G C 0.642 175.465 174.900 -0.128 0.000 1.283 73 G CA 0.993 46.050 45.100 -0.070 0.000 0.944 73 G HN 0.852 nan 8.290 nan 0.000 0.558 74 K N -0.837 119.421 120.400 -0.237 0.000 2.160 74 K HA 0.013 4.332 4.320 -0.002 0.000 0.206 74 K C 2.191 178.533 176.600 -0.429 0.000 1.047 74 K CA 2.116 58.099 56.287 -0.507 0.000 0.930 74 K CB -0.385 31.531 32.500 -0.973 0.000 0.720 74 K HN 0.398 nan 8.250 nan 0.000 0.450 75 F N 1.509 121.263 119.950 -0.327 0.000 2.146 75 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 75 F C 2.164 177.911 175.800 -0.089 0.000 1.096 75 F CA 1.442 59.369 58.000 -0.122 0.000 1.275 75 F CB -0.421 38.551 39.000 -0.047 0.000 1.008 75 F HN 0.176 nan 8.300 nan 0.000 0.480 76 E N 0.253 120.348 120.200 -0.175 0.000 2.038 76 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 76 E C 2.144 178.612 176.600 -0.219 0.000 1.000 76 E CA 1.502 57.758 56.400 -0.241 0.000 0.803 76 E CB -0.045 29.580 29.700 -0.124 0.000 0.750 76 E HN 0.082 nan 8.360 nan 0.000 0.448 77 K N 0.569 120.877 120.400 -0.154 0.000 2.044 77 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 77 K C 2.297 178.850 176.600 -0.078 0.000 1.049 77 K CA 1.262 57.486 56.287 -0.103 0.000 0.927 77 K CB -0.921 31.516 32.500 -0.106 0.000 0.713 77 K HN 0.273 nan 8.250 nan 0.000 0.443 78 L N 0.964 122.144 121.223 -0.072 0.000 2.027 78 L HA -0.079 4.260 4.340 -0.002 0.000 0.206 78 L C 2.076 178.860 176.870 -0.143 0.000 1.074 78 L CA 1.394 56.227 54.840 -0.012 0.000 0.745 78 L CB -0.345 41.809 42.059 0.158 0.000 0.898 78 L HN 0.016 nan 8.230 nan 0.000 0.433 79 I N -0.876 119.515 120.570 -0.298 0.000 2.252 79 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 79 I C 2.599 178.561 176.117 -0.259 0.000 1.102 79 I CA 1.132 62.230 61.300 -0.336 0.000 1.385 79 I CB -1.132 36.537 38.000 -0.552 0.000 1.064 79 I HN 0.116 nan 8.210 nan 0.000 0.414 80 V N 1.538 121.314 119.914 -0.230 0.000 2.282 80 V HA -0.307 3.812 4.120 -0.002 0.000 0.249 80 V C 2.831 178.790 176.094 -0.226 0.000 1.057 80 V CA 1.967 64.151 62.300 -0.193 0.000 1.032 80 V CB -1.108 30.637 31.823 -0.130 0.000 0.645 80 V HN 0.479 nan 8.190 nan 0.000 0.447 81 A N -0.583 122.107 122.820 -0.216 0.000 1.978 81 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 81 A C 2.054 179.305 177.584 -0.555 0.000 1.170 81 A CA 1.531 53.306 52.037 -0.437 0.000 0.636 81 A CB -0.393 18.442 19.000 -0.275 0.000 0.810 81 A HN 0.418 nan 8.150 nan 0.000 0.448 82 L N -1.217 119.807 121.223 -0.332 0.000 2.313 82 L HA 0.049 4.388 4.340 -0.002 0.000 0.214 82 L C 2.171 178.897 176.870 -0.240 0.000 1.119 82 L CA 1.101 55.782 54.840 -0.265 0.000 0.809 82 L CB -0.986 40.965 42.059 -0.180 0.000 0.933 82 L HN 0.334 nan 8.230 nan 0.000 0.449 83 M N -0.744 118.712 119.600 -0.241 0.000 2.447 83 M HA 0.017 4.496 4.480 -0.002 0.000 0.264 83 M C 0.619 176.795 176.300 -0.207 0.000 1.095 83 M CA 0.259 55.439 55.300 -0.199 0.000 1.125 83 M CB -0.532 31.956 32.600 -0.188 0.000 1.389 83 M HN -0.064 nan 8.290 nan 0.000 0.459 84 K N 1.882 122.113 120.400 -0.282 0.000 2.504 84 K HA 0.033 4.352 4.320 -0.002 0.000 0.278 84 K C -2.320 174.183 176.600 -0.162 0.000 1.025 84 K CA -0.981 55.145 56.287 -0.268 0.000 1.093 84 K CB -0.717 31.562 32.500 -0.369 0.000 0.873 84 K HN 0.095 nan 8.250 nan 0.000 0.483 85 P HA 0.057 nan 4.420 nan 0.000 0.268 85 P C 0.528 177.834 177.300 0.011 0.000 1.205 85 P CA 0.043 63.119 63.100 -0.041 0.000 0.771 85 P CB 0.633 32.316 31.700 -0.027 0.000 0.858 86 S N 2.821 118.533 115.700 0.020 0.000 2.372 86 S HA -0.252 4.217 4.470 -0.002 0.000 0.227 86 S C 1.506 176.165 174.600 0.099 0.000 1.044 86 S CA 1.981 60.221 58.200 0.067 0.000 1.050 86 S CB -0.680 62.547 63.200 0.046 0.000 0.901 86 S HN 0.614 nan 8.310 nan 0.000 0.447 87 R N 1.243 121.787 120.500 0.072 0.000 2.357 87 R HA 0.164 4.503 4.340 -0.002 0.000 0.202 87 R C 1.096 177.459 176.300 0.105 0.000 1.047 87 R CA 0.958 57.106 56.100 0.081 0.000 1.034 87 R CB -0.445 29.889 30.300 0.056 0.000 0.875 87 R HN 0.381 nan 8.270 nan 0.000 0.473 88 L N -2.031 119.266 121.223 0.124 0.000 2.993 88 L HA 0.239 4.578 4.340 -0.002 0.000 0.264 88 L C 1.108 178.132 176.870 0.258 0.000 1.154 88 L CA -0.250 54.682 54.840 0.155 0.000 0.972 88 L CB -0.146 41.958 42.059 0.074 0.000 1.373 88 L HN 0.013 nan 8.230 nan 0.000 0.564 89 Y N 1.850 122.213 120.300 0.105 0.000 2.293 89 Y HA -0.161 4.388 4.550 -0.002 0.000 0.291 89 Y C 2.069 178.125 175.900 0.261 0.000 1.137 89 Y CA 1.267 59.468 58.100 0.167 0.000 1.202 89 Y CB 0.044 38.566 38.460 0.104 0.000 0.990 89 Y HN 0.165 nan 8.280 nan 0.000 0.537 90 D N -0.355 120.121 120.400 0.127 0.000 2.123 90 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 90 D C 2.324 178.705 176.300 0.134 0.000 0.976 90 D CA 1.388 55.410 54.000 0.036 0.000 0.831 90 D CB -0.523 40.319 40.800 0.071 0.000 0.974 90 D HN 0.362 nan 8.370 nan 0.000 0.469 91 A N 0.238 123.208 122.820 0.251 0.000 1.940 91 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 91 A C 2.189 180.009 177.584 0.394 0.000 1.176 91 A CA 1.465 53.733 52.037 0.386 0.000 0.631 91 A CB -1.003 18.241 19.000 0.406 0.000 0.814 91 A HN 0.379 nan 8.150 nan 0.000 0.446 92 Y N 0.415 120.859 120.300 0.240 0.000 2.163 92 Y HA -0.127 4.422 4.550 -0.002 0.000 0.288 92 Y C 2.310 178.327 175.900 0.194 0.000 1.136 92 Y CA 1.989 60.256 58.100 0.279 0.000 1.147 92 Y CB -0.165 38.462 38.460 0.279 0.000 0.987 92 Y HN 0.283 nan 8.280 nan 0.000 0.509 93 E N 0.580 120.740 120.200 -0.066 0.000 2.110 93 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 93 E C 2.345 178.894 176.600 -0.085 0.000 0.988 93 E CA 1.325 57.595 56.400 -0.216 0.000 0.804 93 E CB -0.474 29.038 29.700 -0.314 0.000 0.745 93 E HN 0.559 nan 8.360 nan 0.000 0.458 94 L N 0.736 121.959 121.223 0.001 0.000 1.994 94 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 94 L C 2.552 179.462 176.870 0.066 0.000 1.071 94 L CA 1.388 56.257 54.840 0.048 0.000 0.745 94 L CB -0.504 41.619 42.059 0.107 0.000 0.892 94 L HN 0.063 nan 8.230 nan 0.000 0.431 95 K N -0.006 120.417 120.400 0.040 0.000 2.097 95 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 95 K C 1.882 178.280 176.600 -0.336 0.000 1.049 95 K CA 1.784 57.910 56.287 -0.268 0.000 0.933 95 K CB -0.316 31.561 32.500 -1.038 0.000 0.717 95 K HN 0.375 nan 8.250 nan 0.000 0.442 96 H N -0.992 117.933 119.070 -0.241 0.000 2.502 96 H HA 0.268 4.823 4.556 -0.002 0.000 0.283 96 H C 1.591 176.858 175.328 -0.102 0.000 1.015 96 H CA 0.984 56.918 56.048 -0.190 0.000 1.298 96 H CB 0.097 29.683 29.762 -0.293 0.000 1.411 96 H HN 0.340 nan 8.280 nan 0.000 0.556 97 A N 0.522 123.346 122.820 0.006 0.000 1.897 97 A HA -0.063 4.256 4.320 -0.002 0.000 0.215 97 A C 2.117 179.695 177.584 -0.011 0.000 1.181 97 A CA 1.037 53.076 52.037 0.003 0.000 0.620 97 A CB -0.543 18.450 19.000 -0.012 0.000 0.821 97 A HN 0.326 nan 8.150 nan 0.000 0.443 98 L N -0.825 120.379 121.223 -0.032 0.000 2.131 98 L HA -0.012 4.327 4.340 -0.002 0.000 0.206 98 L C 1.049 177.890 176.870 -0.048 0.000 1.087 98 L CA 0.563 55.383 54.840 -0.033 0.000 0.767 98 L CB -0.252 41.792 42.059 -0.025 0.000 0.917 98 L HN 0.100 nan 8.230 nan 0.000 0.441 99 K N 0.608 120.952 120.400 -0.092 0.000 2.180 99 K HA 0.402 4.721 4.320 -0.002 0.000 0.251 99 K C 0.386 176.954 176.600 -0.053 0.000 1.014 99 K CA 0.812 57.044 56.287 -0.092 0.000 0.913 99 K CB 0.490 32.890 32.500 -0.166 0.000 1.008 99 K HN 0.195 nan 8.250 nan 0.000 0.490 100 G N -0.169 108.606 108.800 -0.042 0.000 2.757 100 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.638 100 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.638 100 G C 0.699 175.591 174.900 -0.014 0.000 1.344 100 G CA 0.161 45.248 45.100 -0.022 0.000 0.855 100 G HN 0.594 nan 8.290 nan 0.000 0.537 101 A N 0.214 123.029 122.820 -0.008 0.000 1.837 101 A HA 0.399 4.718 4.320 -0.002 0.000 0.216 101 A C 2.470 180.053 177.584 -0.002 0.000 1.210 101 A CA 2.917 54.951 52.037 -0.005 0.000 0.632 101 A CB -1.127 17.872 19.000 -0.002 0.000 0.843 101 A HN 2.636 nan 8.150 nan 0.000 0.448 102 G N -2.166 106.635 108.800 0.001 0.000 2.744 102 G HA2 0.432 4.391 3.960 -0.002 0.000 0.257 102 G HA3 0.432 4.391 3.960 -0.002 0.000 0.257 102 G C -0.293 174.612 174.900 0.008 0.000 1.244 102 G CA 0.722 45.826 45.100 0.006 0.000 0.916 102 G HN 0.578 nan 8.290 nan 0.000 0.564 103 T N -0.307 114.257 114.554 0.016 0.000 2.956 103 T HA 0.308 4.657 4.350 -0.002 0.000 0.312 103 T C -1.483 173.235 174.700 0.030 0.000 1.151 103 T CA -0.524 61.589 62.100 0.022 0.000 1.024 103 T CB 2.017 70.903 68.868 0.030 0.000 1.140 103 T HN 0.459 nan 8.240 nan 0.000 0.473 104 D N 1.695 122.113 120.400 0.030 0.000 2.456 104 D HA 0.302 4.942 4.640 -0.002 0.000 0.219 104 D C 0.866 177.191 176.300 0.041 0.000 1.126 104 D CA -0.414 53.603 54.000 0.028 0.000 0.890 104 D CB 1.174 41.988 40.800 0.023 0.000 1.025 104 D HN 0.429 nan 8.370 nan 0.000 0.511 105 E N 2.136 122.370 120.200 0.056 0.000 2.110 105 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 105 E C 1.620 178.281 176.600 0.102 0.000 0.988 105 E CA 1.074 57.544 56.400 0.115 0.000 0.804 105 E CB 0.203 29.923 29.700 0.033 0.000 0.745 105 E HN 0.426 nan 8.360 nan 0.000 0.458 106 K N -0.003 120.421 120.400 0.040 0.000 2.089 106 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 106 K C 1.987 178.607 176.600 0.034 0.000 1.048 106 K CA 1.583 57.890 56.287 0.034 0.000 0.926 106 K CB -0.166 32.339 32.500 0.008 0.000 0.714 106 K HN 0.026 nan 8.250 nan 0.000 0.448 107 V N 1.473 121.386 119.914 -0.002 0.000 2.323 107 V HA -0.220 3.899 4.120 -0.002 0.000 0.244 107 V C 2.255 178.351 176.094 0.004 0.000 1.041 107 V CA 1.395 63.672 62.300 -0.038 0.000 1.025 107 V CB -0.431 31.337 31.823 -0.092 0.000 0.656 107 V HN 0.274 nan 8.190 nan 0.000 0.451 108 L N -0.043 121.196 121.223 0.026 0.000 1.963 108 L HA -0.268 4.071 4.340 -0.002 0.000 0.220 108 L C 2.733 179.639 176.870 0.061 0.000 1.076 108 L CA 2.453 57.312 54.840 0.032 0.000 0.772 108 L CB -1.232 40.857 42.059 0.051 0.000 0.892 108 L HN 0.366 nan 8.230 nan 0.000 0.435 109 T N -0.953 113.685 114.554 0.139 0.000 2.592 109 T HA -0.345 4.004 4.350 -0.002 0.000 0.267 109 T C 1.730 176.509 174.700 0.132 0.000 1.060 109 T CA 2.061 64.253 62.100 0.154 0.000 1.167 109 T CB -0.390 68.587 68.868 0.182 0.000 0.863 109 T HN 0.418 nan 8.240 nan 0.000 0.431 110 E N 0.276 120.566 120.200 0.150 0.000 2.070 110 E HA -0.156 4.193 4.350 -0.002 0.000 0.197 110 E C 2.187 178.890 176.600 0.172 0.000 1.004 110 E CA 1.312 57.836 56.400 0.208 0.000 0.805 110 E CB -0.213 29.551 29.700 0.106 0.000 0.744 110 E HN 0.546 nan 8.360 nan 0.000 0.451 111 I N 0.410 121.030 120.570 0.083 0.000 2.339 111 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 111 I C 2.383 178.534 176.117 0.057 0.000 1.096 111 I CA 0.571 61.907 61.300 0.059 0.000 1.408 111 I CB -0.068 37.941 38.000 0.015 0.000 1.092 111 I HN 0.140 nan 8.210 nan 0.000 0.423 112 I N 0.781 121.372 120.570 0.034 0.000 2.315 112 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 112 I C 2.725 178.856 176.117 0.023 0.000 1.117 112 I CA 1.224 62.531 61.300 0.012 0.000 1.404 112 I CB -0.450 37.535 38.000 -0.025 0.000 1.071 112 I HN 0.181 nan 8.210 nan 0.000 0.419 113 A N 0.849 123.692 122.820 0.037 0.000 1.897 113 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 113 A C 2.436 180.043 177.584 0.038 0.000 1.181 113 A CA 1.909 53.952 52.037 0.009 0.000 0.620 113 A CB -0.680 18.295 19.000 -0.041 0.000 0.821 113 A HN 0.494 nan 8.150 nan 0.000 0.443 114 S N -1.099 114.678 115.700 0.129 0.000 2.522 114 S HA 0.155 4.624 4.470 -0.002 0.000 0.227 114 S C 0.862 175.533 174.600 0.117 0.000 0.986 114 S CA -0.047 58.257 58.200 0.173 0.000 0.929 114 S CB -0.082 63.290 63.200 0.286 0.000 0.769 114 S HN 0.318 nan 8.310 nan 0.000 0.529 115 R N 3.361 123.912 120.500 0.085 0.000 2.410 115 R HA 0.440 4.780 4.340 -0.002 0.000 0.288 115 R C 0.747 177.080 176.300 0.055 0.000 1.051 115 R CA -0.140 56.001 56.100 0.069 0.000 1.021 115 R CB 0.579 30.913 30.300 0.057 0.000 1.032 115 R HN 0.475 nan 8.270 nan 0.000 0.481 116 T N 0.157 114.743 114.554 0.053 0.000 2.726 116 T HA 0.187 4.536 4.350 -0.002 0.000 0.294 116 T C -1.656 173.063 174.700 0.032 0.000 1.013 116 T CA -1.269 60.857 62.100 0.042 0.000 0.996 116 T CB 0.615 69.509 68.868 0.043 0.000 1.016 116 T HN 0.269 nan 8.240 nan 0.000 0.529 117 P HA -0.030 nan 4.420 nan 0.000 0.214 117 P C 1.459 178.771 177.300 0.020 0.000 1.162 117 P CA 0.939 64.050 63.100 0.017 0.000 0.879 117 P CB -0.030 31.678 31.700 0.012 0.000 0.786 118 E N -0.006 120.208 120.200 0.023 0.000 2.114 118 E HA -0.233 4.116 4.350 -0.002 0.000 0.199 118 E C 1.872 178.492 176.600 0.034 0.000 1.008 118 E CA 1.514 57.930 56.400 0.027 0.000 0.810 118 E CB -0.866 28.851 29.700 0.029 0.000 0.739 118 E HN 0.459 nan 8.360 nan 0.000 0.456 119 E N -0.535 119.688 120.200 0.038 0.000 2.107 119 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 119 E C 1.759 178.385 176.600 0.044 0.000 0.982 119 E CA 0.270 56.697 56.400 0.046 0.000 0.809 119 E CB 0.004 29.735 29.700 0.052 0.000 0.756 119 E HN 0.095 nan 8.360 nan 0.000 0.459 120 L N 1.190 122.432 121.223 0.033 0.000 2.109 120 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 120 L C 2.150 179.033 176.870 0.022 0.000 1.086 120 L CA 1.463 56.316 54.840 0.023 0.000 0.760 120 L CB -0.643 41.422 42.059 0.010 0.000 0.910 120 L HN 0.057 nan 8.230 nan 0.000 0.437 121 R N -0.776 119.738 120.500 0.024 0.000 2.070 121 R HA -0.160 4.179 4.340 -0.002 0.000 0.233 121 R C 2.192 178.517 176.300 0.041 0.000 1.137 121 R CA 1.563 57.679 56.100 0.026 0.000 0.945 121 R CB -0.449 29.865 30.300 0.023 0.000 0.845 121 R HN 0.380 nan 8.270 nan 0.000 0.430 122 A N 1.144 123.992 122.820 0.047 0.000 1.908 122 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 122 A C 2.164 179.797 177.584 0.081 0.000 1.181 122 A CA 1.457 53.530 52.037 0.060 0.000 0.627 122 A CB -0.576 18.459 19.000 0.058 0.000 0.818 122 A HN 0.236 nan 8.150 nan 0.000 0.445 123 I N -0.700 119.919 120.570 0.082 0.000 2.286 123 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 123 I C 2.428 178.622 176.117 0.128 0.000 1.115 123 I CA 1.516 62.885 61.300 0.114 0.000 1.392 123 I CB -0.194 37.860 38.000 0.090 0.000 1.065 123 I HN 0.275 nan 8.210 nan 0.000 0.418 124 K N 0.013 120.457 120.400 0.074 0.000 2.103 124 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 124 K C 2.188 178.865 176.600 0.128 0.000 1.052 124 K CA 0.772 57.100 56.287 0.068 0.000 0.945 124 K CB -0.125 32.381 32.500 0.010 0.000 0.722 124 K HN 0.245 nan 8.250 nan 0.000 0.443 125 Q N 0.740 120.601 119.800 0.101 0.000 1.935 125 Q HA -0.227 4.112 4.340 -0.002 0.000 0.212 125 Q C 2.240 178.311 176.000 0.119 0.000 1.008 125 Q CA 2.261 58.119 55.803 0.092 0.000 0.868 125 Q CB -0.476 28.304 28.738 0.069 0.000 0.946 125 Q HN 0.327 nan 8.270 nan 0.000 0.418 126 A N -0.024 122.872 122.820 0.127 0.000 1.873 126 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 126 A C 2.019 179.716 177.584 0.188 0.000 1.193 126 A CA 1.908 54.023 52.037 0.130 0.000 0.629 126 A CB -1.298 17.783 19.000 0.135 0.000 0.826 126 A HN 0.578 nan 8.150 nan 0.000 0.447 127 Y N 0.393 120.787 120.300 0.157 0.000 2.151 127 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 127 Y C 2.503 178.548 175.900 0.242 0.000 1.166 127 Y CA 2.305 60.565 58.100 0.266 0.000 1.163 127 Y CB -0.084 38.475 38.460 0.165 0.000 0.974 127 Y HN 0.363 nan 8.280 nan 0.000 0.511 128 E N 0.510 120.926 120.200 0.361 0.000 2.008 128 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 128 E C 2.109 178.783 176.600 0.124 0.000 0.986 128 E CA 1.621 58.164 56.400 0.238 0.000 0.807 128 E CB -0.367 29.429 29.700 0.161 0.000 0.766 128 E HN 0.828 nan 8.360 nan 0.000 0.450 129 E N 0.181 120.430 120.200 0.081 0.000 2.401 129 E HA -0.156 4.193 4.350 -0.002 0.000 0.199 129 E C 1.546 178.118 176.600 -0.046 0.000 1.023 129 E CA 0.750 57.163 56.400 0.022 0.000 0.859 129 E CB 0.043 29.755 29.700 0.019 0.000 0.780 129 E HN 0.103 nan 8.360 nan 0.000 0.523 130 E N -0.057 120.084 120.200 -0.099 0.000 2.166 130 E HA -0.011 4.338 4.350 -0.002 0.000 0.192 130 E C 0.842 177.139 176.600 -0.505 0.000 0.967 130 E CA 0.786 56.968 56.400 -0.362 0.000 0.840 130 E CB 0.143 29.495 29.700 -0.580 0.000 0.795 130 E HN 0.456 nan 8.360 nan 0.000 0.470 131 Y N -0.812 119.414 120.300 -0.124 0.000 2.426 131 Y HA 0.301 4.850 4.550 -0.002 0.000 0.249 131 Y C 1.206 177.070 175.900 -0.061 0.000 1.103 131 Y CA 0.285 58.298 58.100 -0.145 0.000 1.256 131 Y CB 1.084 39.330 38.460 -0.357 0.000 1.208 131 Y HN 0.061 nan 8.280 nan 0.000 0.519 132 G N 1.253 110.118 108.800 0.109 0.000 2.295 132 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.287 132 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.287 132 G C -0.192 174.774 174.900 0.109 0.000 1.055 132 G CA 0.587 45.741 45.100 0.090 0.000 0.922 132 G HN 0.246 nan 8.290 nan 0.000 0.503 133 S N -0.826 114.976 115.700 0.169 0.000 2.661 133 S HA 0.662 5.131 4.470 -0.002 0.000 0.285 133 S C -0.348 174.389 174.600 0.228 0.000 1.138 133 S CA -0.906 57.404 58.200 0.182 0.000 0.855 133 S CB 1.923 65.258 63.200 0.225 0.000 1.136 133 S HN 0.485 nan 8.310 nan 0.000 0.484 134 N N 0.722 119.509 118.700 0.145 0.000 2.456 134 N HA 0.281 5.020 4.740 -0.002 0.000 0.296 134 N C 0.453 175.948 175.510 -0.025 0.000 1.102 134 N CA -0.465 52.635 53.050 0.084 0.000 0.924 134 N CB 1.493 39.998 38.487 0.031 0.000 1.186 134 N HN 0.506 nan 8.380 nan 0.000 0.492 135 L N 3.647 124.733 121.223 -0.228 0.000 2.023 135 L HA 0.017 4.356 4.340 -0.002 0.000 0.205 135 L C 2.208 178.886 176.870 -0.319 0.000 1.073 135 L CA 1.836 56.310 54.840 -0.610 0.000 0.745 135 L CB -0.906 40.738 42.059 -0.692 0.000 0.900 135 L HN 0.773 nan 8.230 nan 0.000 0.435 136 E N -0.574 119.507 120.200 -0.198 0.000 2.070 136 E HA -0.296 4.053 4.350 -0.002 0.000 0.197 136 E C 1.706 178.240 176.600 -0.110 0.000 1.004 136 E CA 1.828 58.146 56.400 -0.137 0.000 0.805 136 E CB -0.076 29.567 29.700 -0.095 0.000 0.744 136 E HN 0.564 nan 8.360 nan 0.000 0.451 137 D N 0.650 121.002 120.400 -0.080 0.000 2.149 137 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 137 D C 1.558 177.825 176.300 -0.054 0.000 0.990 137 D CA 1.073 55.041 54.000 -0.052 0.000 0.839 137 D CB -0.320 40.467 40.800 -0.022 0.000 0.948 137 D HN 0.283 nan 8.370 nan 0.000 0.460 138 D N -0.043 120.317 120.400 -0.066 0.000 2.149 138 D HA -0.061 4.578 4.640 -0.002 0.000 0.201 138 D C 2.295 178.550 176.300 -0.075 0.000 0.972 138 D CA 0.282 54.253 54.000 -0.048 0.000 0.835 138 D CB 0.089 40.882 40.800 -0.013 0.000 0.966 138 D HN 0.061 nan 8.370 nan 0.000 0.476 139 V N 1.143 120.986 119.914 -0.118 0.000 2.261 139 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 139 V C 2.691 178.722 176.094 -0.105 0.000 1.047 139 V CA 1.109 63.333 62.300 -0.126 0.000 1.015 139 V CB -0.409 31.314 31.823 -0.165 0.000 0.642 139 V HN 0.039 nan 8.190 nan 0.000 0.446 140 V N 0.752 120.607 119.914 -0.098 0.000 2.594 140 V HA -0.178 3.941 4.120 -0.002 0.000 0.253 140 V C 2.457 178.516 176.094 -0.057 0.000 1.069 140 V CA 1.994 64.245 62.300 -0.080 0.000 1.082 140 V CB -1.072 30.706 31.823 -0.074 0.000 0.680 140 V HN 0.644 nan 8.190 nan 0.000 0.469 141 G N -1.253 107.518 108.800 -0.049 0.000 2.430 141 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.216 141 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.216 141 G C 1.259 176.143 174.900 -0.026 0.000 1.146 141 G CA 0.693 45.773 45.100 -0.032 0.000 0.793 141 G HN 0.482 nan 8.290 nan 0.000 0.537 142 D N -0.257 120.125 120.400 -0.029 0.000 2.338 142 D HA 0.070 4.709 4.640 -0.002 0.000 0.208 142 D C 1.668 177.971 176.300 0.003 0.000 0.997 142 D CA 0.816 54.809 54.000 -0.013 0.000 0.880 142 D CB 0.457 41.248 40.800 -0.015 0.000 0.980 142 D HN 0.401 nan 8.370 nan 0.000 0.509 143 T N -2.025 112.522 114.554 -0.012 0.000 2.910 143 T HA 0.699 5.048 4.350 -0.002 0.000 0.279 143 T C 0.184 174.889 174.700 0.008 0.000 0.989 143 T CA -0.626 61.485 62.100 0.019 0.000 0.968 143 T CB 2.237 71.079 68.868 -0.044 0.000 1.135 143 T HN -0.235 nan 8.240 nan 0.000 0.562 144 S N -1.376 114.352 115.700 0.046 0.000 2.618 144 S HA 0.823 5.292 4.470 -0.002 0.000 0.277 144 S C 0.487 175.110 174.600 0.039 0.000 1.138 144 S CA -0.215 57.997 58.200 0.020 0.000 0.844 144 S CB 1.149 64.363 63.200 0.024 0.000 1.127 144 S HN 1.679 nan 8.310 nan 0.000 0.474 145 G N 0.665 109.451 108.800 -0.024 0.000 2.575 145 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.267 145 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.267 145 G C 0.124 174.985 174.900 -0.066 0.000 1.264 145 G CA 0.706 45.771 45.100 -0.058 0.000 0.935 145 G HN 0.732 nan 8.290 nan 0.000 0.568 146 Y N -0.722 119.601 120.300 0.039 0.000 2.509 146 Y HA 0.064 4.614 4.550 -0.001 0.000 0.293 146 Y C 2.516 178.459 175.900 0.071 0.000 1.133 146 Y CA 1.854 59.976 58.100 0.036 0.000 1.283 146 Y CB -0.354 38.122 38.460 0.026 0.000 1.001 146 Y HN 0.570 nan 8.280 nan 0.000 0.555 147 Y N 1.332 121.689 120.300 0.095 0.000 2.089 147 Y HA -0.330 4.220 4.550 -0.001 0.000 0.282 147 Y C 2.586 178.495 175.900 0.014 0.000 1.139 147 Y CA 2.066 60.188 58.100 0.037 0.000 1.123 147 Y CB -0.921 37.547 38.460 0.014 0.000 0.980 147 Y HN 0.215 nan 8.280 nan 0.000 0.493 148 Q N -0.046 119.656 119.800 -0.162 0.000 2.045 148 Q HA -0.312 4.027 4.340 -0.002 0.000 0.206 148 Q C 2.361 178.265 176.000 -0.161 0.000 0.991 148 Q CA 2.316 57.985 55.803 -0.222 0.000 0.851 148 Q CB -0.208 28.458 28.738 -0.120 0.000 0.911 148 Q HN 0.347 nan 8.270 nan 0.000 0.418 149 R N -0.366 120.084 120.500 -0.083 0.000 2.105 149 R HA -0.137 4.202 4.340 -0.002 0.000 0.239 149 R C 2.131 178.415 176.300 -0.026 0.000 1.135 149 R CA 1.760 57.831 56.100 -0.049 0.000 0.967 149 R CB -0.320 29.969 30.300 -0.018 0.000 0.861 149 R HN 0.342 nan 8.270 nan 0.000 0.442 150 M N -0.199 119.397 119.600 -0.007 0.000 2.200 150 M HA 0.009 4.488 4.480 -0.002 0.000 0.265 150 M C 1.508 177.774 176.300 -0.056 0.000 1.066 150 M CA 1.544 56.848 55.300 0.008 0.000 1.127 150 M CB -0.179 32.458 32.600 0.060 0.000 1.379 150 M HN 0.141 nan 8.290 nan 0.000 0.420 151 L N -1.262 119.872 121.223 -0.150 0.000 2.083 151 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 151 L C 2.201 178.996 176.870 -0.124 0.000 1.083 151 L CA 0.793 55.526 54.840 -0.179 0.000 0.752 151 L CB -0.770 41.091 42.059 -0.330 0.000 0.899 151 L HN 0.110 nan 8.230 nan 0.000 0.433 152 V N -0.901 118.947 119.914 -0.111 0.000 2.427 152 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 152 V C 2.442 178.503 176.094 -0.055 0.000 1.051 152 V CA 1.208 63.458 62.300 -0.083 0.000 1.048 152 V CB -0.121 31.655 31.823 -0.077 0.000 0.666 152 V HN 0.182 nan 8.190 nan 0.000 0.456 153 V N -0.325 119.566 119.914 -0.039 0.000 2.282 153 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 153 V C 2.389 178.469 176.094 -0.023 0.000 1.057 153 V CA 1.767 64.055 62.300 -0.021 0.000 1.032 153 V CB -0.564 31.258 31.823 -0.001 0.000 0.645 153 V HN 0.376 nan 8.190 nan 0.000 0.447 154 L N -0.981 120.224 121.223 -0.029 0.000 2.072 154 L HA -0.038 4.301 4.340 -0.002 0.000 0.205 154 L C 2.207 179.058 176.870 -0.032 0.000 1.079 154 L CA 1.587 56.412 54.840 -0.024 0.000 0.752 154 L CB -1.041 41.002 42.059 -0.027 0.000 0.906 154 L HN 0.246 nan 8.230 nan 0.000 0.436 155 L N -0.747 120.446 121.223 -0.050 0.000 2.079 155 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 155 L C 2.433 179.279 176.870 -0.040 0.000 1.081 155 L CA 0.756 55.562 54.840 -0.056 0.000 0.752 155 L CB -0.494 41.517 42.059 -0.080 0.000 0.896 155 L HN 0.353 nan 8.230 nan 0.000 0.433 156 Q N 0.206 119.985 119.800 -0.034 0.000 2.449 156 Q HA -0.136 4.203 4.340 -0.002 0.000 0.214 156 Q C 1.421 177.411 176.000 -0.016 0.000 0.986 156 Q CA 0.918 56.707 55.803 -0.024 0.000 0.893 156 Q CB -0.648 28.078 28.738 -0.020 0.000 0.940 156 Q HN 0.488 nan 8.270 nan 0.000 0.477 157 A N 1.373 124.185 122.820 -0.013 0.000 2.704 157 A HA -0.218 4.101 4.320 -0.002 0.000 0.299 157 A C 0.567 178.148 177.584 -0.005 0.000 1.507 157 A CA 0.962 52.996 52.037 -0.006 0.000 0.776 157 A CB -1.913 17.086 19.000 -0.001 0.000 1.027 157 A HN 0.418 nan 8.150 nan 0.000 0.475 158 N N -0.701 117.994 118.700 -0.008 0.000 2.282 158 N HA 0.069 4.808 4.740 -0.002 0.000 0.240 158 N C 0.467 175.969 175.510 -0.013 0.000 1.182 158 N CA 0.017 53.061 53.050 -0.010 0.000 0.874 158 N CB 0.306 38.785 38.487 -0.012 0.000 1.126 158 N HN 0.812 nan 8.380 nan 0.000 0.516 159 R N 1.003 121.497 120.500 -0.011 0.000 2.734 159 R HA -0.016 4.323 4.340 -0.002 0.000 0.266 159 R C -0.706 175.580 176.300 -0.023 0.000 1.044 159 R CA 0.070 56.160 56.100 -0.016 0.000 1.128 159 R CB 0.438 30.733 30.300 -0.008 0.000 1.010 159 R HN -0.065 nan 8.270 nan 0.000 0.461 160 D N 4.010 124.387 120.400 -0.039 0.000 2.382 160 D HA 0.133 4.772 4.640 -0.002 0.000 0.240 160 D C -2.186 174.091 176.300 -0.038 0.000 1.146 160 D CA -0.783 53.187 54.000 -0.050 0.000 0.897 160 D CB 0.558 41.305 40.800 -0.088 0.000 1.197 160 D HN 0.363 nan 8.370 nan 0.000 0.432 161 P HA 0.106 nan 4.420 nan 0.000 0.272 161 P C -0.839 176.448 177.300 -0.022 0.000 1.223 161 P CA -0.272 62.816 63.100 -0.020 0.000 0.784 161 P CB 0.482 32.173 31.700 -0.016 0.000 0.923 162 D N 1.069 121.463 120.400 -0.010 0.000 2.371 162 D HA 0.233 4.872 4.640 -0.002 0.000 0.256 162 D C 0.248 176.545 176.300 -0.004 0.000 1.193 162 D CA 0.686 54.684 54.000 -0.003 0.000 0.881 162 D CB -0.014 40.789 40.800 0.004 0.000 1.143 162 D HN 0.270 nan 8.370 nan 0.000 0.473 163 T N -0.447 114.105 114.554 -0.004 0.000 2.858 163 T HA 0.742 5.091 4.350 -0.002 0.000 0.285 163 T C 0.009 174.712 174.700 0.006 0.000 1.052 163 T CA -1.042 61.055 62.100 -0.004 0.000 1.009 163 T CB 1.049 69.908 68.868 -0.014 0.000 1.241 163 T HN 0.312 nan 8.240 nan 0.000 0.542 164 A N 0.498 123.322 122.820 0.006 0.000 2.520 164 A HA 0.502 4.821 4.320 -0.002 0.000 0.235 164 A C -0.019 177.578 177.584 0.021 0.000 1.065 164 A CA -0.183 51.861 52.037 0.011 0.000 0.764 164 A CB -0.624 18.381 19.000 0.008 0.000 1.002 164 A HN 0.710 nan 8.150 nan 0.000 0.502 165 I N 0.693 121.279 120.570 0.027 0.000 2.499 165 I HA 0.195 4.364 4.170 -0.002 0.000 0.296 165 I C -0.178 175.964 176.117 0.041 0.000 0.992 165 I CA -0.070 61.260 61.300 0.049 0.000 1.297 165 I CB 1.615 39.637 38.000 0.036 0.000 1.410 165 I HN 0.768 nan 8.210 nan 0.000 0.507 166 D N 3.361 123.802 120.400 0.068 0.000 2.460 166 D HA 0.207 4.846 4.640 -0.002 0.000 0.232 166 D C 0.398 176.727 176.300 0.047 0.000 1.079 166 D CA -0.312 53.719 54.000 0.052 0.000 0.864 166 D CB 0.925 41.757 40.800 0.055 0.000 1.048 166 D HN 0.423 nan 8.370 nan 0.000 0.523 167 D N 2.393 122.804 120.400 0.018 0.000 2.158 167 D HA -0.219 4.420 4.640 -0.002 0.000 0.197 167 D C 1.934 178.239 176.300 0.008 0.000 0.995 167 D CA 1.459 55.460 54.000 0.001 0.000 0.846 167 D CB 0.170 40.970 40.800 -0.001 0.000 0.941 167 D HN 0.496 nan 8.370 nan 0.000 0.456 168 A N 0.358 123.191 122.820 0.021 0.000 1.933 168 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 168 A C 2.078 179.686 177.584 0.040 0.000 1.175 168 A CA 1.144 53.196 52.037 0.025 0.000 0.628 168 A CB -0.286 18.728 19.000 0.023 0.000 0.814 168 A HN 0.060 nan 8.150 nan 0.000 0.444 169 Q N -0.347 119.494 119.800 0.067 0.000 2.172 169 Q HA -0.043 4.297 4.340 -0.002 0.000 0.200 169 Q C 2.310 178.381 176.000 0.118 0.000 0.964 169 Q CA 1.299 57.176 55.803 0.123 0.000 0.855 169 Q CB -0.751 28.101 28.738 0.190 0.000 0.918 169 Q HN 0.480 nan 8.270 nan 0.000 0.444 170 V N 1.342 121.262 119.914 0.009 0.000 2.261 170 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 170 V C 2.041 178.102 176.094 -0.054 0.000 1.047 170 V CA 2.031 64.240 62.300 -0.152 0.000 1.015 170 V CB -0.471 31.254 31.823 -0.163 0.000 0.642 170 V HN 0.398 nan 8.190 nan 0.000 0.446 171 E N -0.185 120.009 120.200 -0.011 0.000 2.110 171 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 171 E C 2.157 178.779 176.600 0.037 0.000 0.988 171 E CA 1.101 57.510 56.400 0.015 0.000 0.804 171 E CB -0.225 29.486 29.700 0.018 0.000 0.745 171 E HN 0.438 nan 8.360 nan 0.000 0.458 172 L N 1.170 122.417 121.223 0.040 0.000 2.042 172 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 172 L C 1.887 178.788 176.870 0.051 0.000 1.076 172 L CA 1.496 56.364 54.840 0.047 0.000 0.749 172 L CB -0.034 42.053 42.059 0.046 0.000 0.893 172 L HN 0.079 nan 8.230 nan 0.000 0.432 173 D N -0.894 119.537 120.400 0.052 0.000 2.149 173 D HA -0.084 4.555 4.640 -0.002 0.000 0.201 173 D C 2.140 178.469 176.300 0.048 0.000 0.972 173 D CA 1.257 55.284 54.000 0.044 0.000 0.835 173 D CB 0.119 40.967 40.800 0.081 0.000 0.966 173 D HN 0.425 nan 8.370 nan 0.000 0.476 174 A N 0.731 123.598 122.820 0.078 0.000 1.898 174 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 174 A C 2.147 179.888 177.584 0.262 0.000 1.181 174 A CA 1.471 53.627 52.037 0.198 0.000 0.620 174 A CB -0.497 18.605 19.000 0.171 0.000 0.819 174 A HN 0.082 nan 8.150 nan 0.000 0.442 175 Q N 0.073 119.984 119.800 0.185 0.000 2.096 175 Q HA -0.074 4.265 4.340 -0.002 0.000 0.204 175 Q C 2.044 178.164 176.000 0.199 0.000 0.982 175 Q CA 2.268 58.210 55.803 0.233 0.000 0.850 175 Q CB -0.660 28.168 28.738 0.150 0.000 0.901 175 Q HN 0.559 nan 8.270 nan 0.000 0.422 176 A N -0.142 122.734 122.820 0.093 0.000 1.969 176 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 176 A C 2.102 179.667 177.584 -0.032 0.000 1.169 176 A CA 1.213 53.263 52.037 0.021 0.000 0.635 176 A CB -0.651 18.336 19.000 -0.022 0.000 0.810 176 A HN 0.447 nan 8.150 nan 0.000 0.445 177 L N -1.912 119.281 121.223 -0.050 0.000 2.046 177 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 177 L C 2.496 179.435 176.870 0.116 0.000 1.077 177 L CA 1.307 56.002 54.840 -0.242 0.000 0.747 177 L CB -0.594 41.286 42.059 -0.298 0.000 0.896 177 L HN 0.442 nan 8.230 nan 0.000 0.432 178 F N 1.375 121.439 119.950 0.191 0.000 2.069 178 F HA -0.264 4.262 4.527 -0.002 0.000 0.298 178 F C 2.614 178.486 175.800 0.119 0.000 1.113 178 F CA 1.711 59.858 58.000 0.245 0.000 1.214 178 F CB -0.669 38.432 39.000 0.169 0.000 0.978 178 F HN 0.112 nan 8.300 nan 0.000 0.474 179 Q N -0.553 119.272 119.800 0.040 0.000 2.226 179 Q HA -0.096 4.243 4.340 -0.002 0.000 0.204 179 Q C 2.248 178.237 176.000 -0.019 0.000 0.975 179 Q CA 1.274 57.027 55.803 -0.082 0.000 0.866 179 Q CB -0.372 28.336 28.738 -0.049 0.000 0.915 179 Q HN 0.475 nan 8.270 nan 0.000 0.440 180 A N 0.058 122.880 122.820 0.004 0.000 2.021 180 A HA 0.094 4.413 4.320 -0.002 0.000 0.216 180 A C 1.804 179.506 177.584 0.196 0.000 1.163 180 A CA 1.258 53.312 52.037 0.030 0.000 0.676 180 A CB -0.163 18.753 19.000 -0.141 0.000 0.818 180 A HN 0.426 nan 8.150 nan 0.000 0.453 181 G N -1.239 107.721 108.800 0.266 0.000 2.710 181 G HA2 0.159 4.118 3.960 -0.002 0.000 0.215 181 G HA3 0.159 4.118 3.960 -0.002 0.000 0.215 181 G C 1.225 176.205 174.900 0.134 0.000 1.345 181 G CA 0.440 45.710 45.100 0.283 0.000 0.812 181 G HN 0.200 nan 8.290 nan 0.000 0.606 182 E N 0.897 121.191 120.200 0.156 0.000 2.047 182 E HA 0.040 4.389 4.350 -0.002 0.000 0.191 182 E C 2.348 178.945 176.600 -0.005 0.000 0.987 182 E CA 0.483 56.928 56.400 0.075 0.000 0.799 182 E CB -0.361 29.466 29.700 0.213 0.000 0.752 182 E HN 0.333 nan 8.360 nan 0.000 0.449 183 L N 0.818 121.958 121.223 -0.139 0.000 2.693 183 L HA 0.050 4.389 4.340 -0.002 0.000 0.242 183 L C 0.894 177.723 176.870 -0.067 0.000 1.157 183 L CA 0.267 54.988 54.840 -0.197 0.000 0.929 183 L CB -0.257 41.531 42.059 -0.452 0.000 1.103 183 L HN -0.116 nan 8.230 nan 0.000 0.430 184 K N -0.136 120.273 120.400 0.015 0.000 2.443 184 K HA 0.146 4.466 4.320 -0.002 0.000 0.252 184 K C -1.141 175.553 176.600 0.156 0.000 0.933 184 K CA -0.778 55.550 56.287 0.069 0.000 0.792 184 K CB 1.530 34.062 32.500 0.054 0.000 1.185 184 K HN -0.088 nan 8.250 nan 0.000 0.425 185 W N 5.022 126.309 121.300 -0.022 0.000 2.253 185 W HA 0.369 5.028 4.660 -0.002 0.000 0.322 185 W C 0.535 177.045 176.519 -0.015 0.000 1.342 185 W CA 1.691 59.025 57.345 -0.018 0.000 1.218 185 W CB -0.122 29.329 29.460 -0.015 0.000 1.205 185 W HN 0.948 nan 8.180 nan 0.000 0.551 186 G N 3.580 112.214 108.800 -0.276 0.000 2.645 186 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.239 186 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.239 186 G C -0.601 174.223 174.900 -0.127 0.000 1.331 186 G CA -0.009 44.913 45.100 -0.295 0.000 0.890 186 G HN 1.045 nan 8.290 nan 0.000 0.572 187 T N -0.617 113.865 114.554 -0.121 0.000 2.894 187 T HA 0.541 4.890 4.350 -0.002 0.000 0.309 187 T C -1.427 173.242 174.700 -0.051 0.000 1.208 187 T CA -0.153 61.912 62.100 -0.058 0.000 1.016 187 T CB 2.241 71.036 68.868 -0.122 0.000 1.192 187 T HN 0.741 nan 8.240 nan 0.000 0.491 188 D N 0.978 121.400 120.400 0.037 0.000 2.505 188 D HA 0.322 4.961 4.640 -0.002 0.000 0.242 188 D C 0.716 177.063 176.300 0.079 0.000 1.136 188 D CA -0.466 53.548 54.000 0.024 0.000 0.954 188 D CB 0.758 41.580 40.800 0.036 0.000 1.002 188 D HN 0.443 nan 8.370 nan 0.000 0.512 189 E N 1.117 121.232 120.200 -0.142 0.000 2.110 189 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 189 E C 1.536 178.099 176.600 -0.061 0.000 0.988 189 E CA 0.778 57.040 56.400 -0.230 0.000 0.804 189 E CB 0.046 29.220 29.700 -0.878 0.000 0.745 189 E HN 0.599 nan 8.360 nan 0.000 0.458 190 E N 0.680 120.867 120.200 -0.022 0.000 2.209 190 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 190 E C 1.560 178.210 176.600 0.084 0.000 0.993 190 E CA 0.917 57.397 56.400 0.134 0.000 0.819 190 E CB 0.176 29.990 29.700 0.190 0.000 0.745 190 E HN -0.050 nan 8.360 nan 0.000 0.477 191 K N -0.228 120.198 120.400 0.044 0.000 2.228 191 K HA -0.049 4.270 4.320 -0.002 0.000 0.202 191 K C 1.732 178.294 176.600 -0.063 0.000 1.051 191 K CA 0.584 56.849 56.287 -0.035 0.000 0.960 191 K CB -0.210 32.220 32.500 -0.117 0.000 0.743 191 K HN 0.177 nan 8.250 nan 0.000 0.458 192 F N 1.132 121.062 119.950 -0.033 0.000 2.113 192 F HA -0.098 4.428 4.527 -0.002 0.000 0.297 192 F C 2.239 178.033 175.800 -0.009 0.000 1.103 192 F CA 0.970 58.950 58.000 -0.033 0.000 1.248 192 F CB -0.412 38.547 39.000 -0.070 0.000 0.999 192 F HN -0.113 nan 8.300 nan 0.000 0.475 193 I N -0.461 120.223 120.570 0.190 0.000 2.091 193 I HA -0.385 3.784 4.170 -0.002 0.000 0.239 193 I C 2.322 178.487 176.117 0.080 0.000 1.061 193 I CA 1.941 63.315 61.300 0.123 0.000 1.317 193 I CB -0.865 37.218 38.000 0.138 0.000 1.031 193 I HN 0.141 nan 8.210 nan 0.000 0.401 194 T N 1.028 115.617 114.554 0.059 0.000 2.622 194 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 194 T C 1.907 176.616 174.700 0.015 0.000 1.047 194 T CA 1.728 63.844 62.100 0.028 0.000 1.159 194 T CB -0.383 68.494 68.868 0.015 0.000 0.863 194 T HN 0.245 nan 8.240 nan 0.000 0.422 195 I N 0.175 120.747 120.570 0.003 0.000 2.353 195 I HA -0.092 4.078 4.170 -0.002 0.000 0.248 195 I C 2.078 178.216 176.117 0.035 0.000 1.119 195 I CA 0.665 61.965 61.300 0.001 0.000 1.417 195 I CB -0.195 37.780 38.000 -0.040 0.000 1.078 195 I HN 0.143 nan 8.210 nan 0.000 0.421 196 L N 0.463 121.730 121.223 0.074 0.000 2.072 196 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 196 L C 2.515 179.431 176.870 0.077 0.000 1.079 196 L CA 1.868 56.776 54.840 0.113 0.000 0.752 196 L CB -1.639 40.520 42.059 0.166 0.000 0.906 196 L HN 0.190 nan 8.230 nan 0.000 0.436 197 G N -2.042 106.793 108.800 0.058 0.000 2.448 197 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 197 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 197 G C 1.427 176.337 174.900 0.016 0.000 1.135 197 G CA 1.231 46.352 45.100 0.035 0.000 0.784 197 G HN 0.464 nan 8.290 nan 0.000 0.543 198 T N -3.141 111.417 114.554 0.006 0.000 2.975 198 T HA 0.362 4.711 4.350 -0.002 0.000 0.257 198 T C 1.040 175.720 174.700 -0.033 0.000 1.003 198 T CA -0.535 61.557 62.100 -0.013 0.000 0.932 198 T CB 0.591 69.448 68.868 -0.019 0.000 1.087 198 T HN -0.076 nan 8.240 nan 0.000 0.512 199 R N 3.105 123.584 120.500 -0.036 0.000 2.560 199 R HA 0.491 4.830 4.340 -0.002 0.000 0.270 199 R C 0.844 177.111 176.300 -0.055 0.000 1.074 199 R CA -0.035 56.017 56.100 -0.081 0.000 1.140 199 R CB 0.917 31.192 30.300 -0.042 0.000 1.073 199 R HN 0.583 nan 8.270 nan 0.000 0.527 200 S N -0.410 115.242 115.700 -0.081 0.000 2.580 200 S HA 0.009 4.478 4.470 -0.002 0.000 0.266 200 S C 1.446 176.040 174.600 -0.011 0.000 1.354 200 S CA -0.712 57.467 58.200 -0.034 0.000 1.008 200 S CB 0.751 63.932 63.200 -0.032 0.000 0.898 200 S HN 0.300 nan 8.310 nan 0.000 0.555 201 V N 2.343 122.250 119.914 -0.012 0.000 2.307 201 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 201 V C 2.958 179.032 176.094 -0.034 0.000 1.045 201 V CA 2.326 64.612 62.300 -0.023 0.000 1.024 201 V CB -1.360 30.465 31.823 0.003 0.000 0.651 201 V HN 1.095 nan 8.190 nan 0.000 0.449 202 S N -0.390 115.306 115.700 -0.008 0.000 2.383 202 S HA -0.345 4.124 4.470 -0.002 0.000 0.229 202 S C 1.899 176.488 174.600 -0.019 0.000 1.030 202 S CA 2.130 60.324 58.200 -0.010 0.000 1.002 202 S CB -0.770 62.435 63.200 0.008 0.000 0.829 202 S HN 0.827 nan 8.310 nan 0.000 0.467 203 H N 1.565 120.572 119.070 -0.104 0.000 2.299 203 H HA 0.177 4.732 4.556 -0.001 0.000 0.302 203 H C 1.903 177.101 175.328 -0.217 0.000 1.078 203 H CA 1.633 57.607 56.048 -0.124 0.000 1.323 203 H CB -0.374 29.332 29.762 -0.095 0.000 1.381 203 H HN 0.309 nan 8.280 nan 0.000 0.498 204 L N 0.111 121.218 121.223 -0.194 0.000 2.265 204 L HA -0.096 4.243 4.340 -0.002 0.000 0.215 204 L C 2.529 178.818 176.870 -0.968 0.000 1.117 204 L CA 0.965 55.449 54.840 -0.592 0.000 0.782 204 L CB -0.235 41.433 42.059 -0.652 0.000 0.914 204 L HN 0.278 nan 8.230 nan 0.000 0.441 205 R N -0.698 119.467 120.500 -0.557 0.000 2.148 205 R HA -0.063 4.277 4.340 -0.002 0.000 0.227 205 R C 2.292 178.464 176.300 -0.213 0.000 1.103 205 R CA 0.695 56.597 56.100 -0.330 0.000 0.983 205 R CB -0.115 30.127 30.300 -0.097 0.000 0.874 205 R HN 0.253 nan 8.270 nan 0.000 0.451 206 R N 0.086 120.444 120.500 -0.236 0.000 2.127 206 R HA 0.015 4.354 4.340 -0.002 0.000 0.217 206 R C 2.181 178.372 176.300 -0.182 0.000 1.074 206 R CA 0.759 56.757 56.100 -0.170 0.000 0.991 206 R CB -0.303 29.887 30.300 -0.184 0.000 0.895 206 R HN 0.098 nan 8.270 nan 0.000 0.450 207 V N 1.007 120.738 119.914 -0.304 0.000 2.407 207 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 207 V C 2.067 178.205 176.094 0.073 0.000 1.055 207 V CA 1.509 63.700 62.300 -0.181 0.000 1.049 207 V CB -0.588 31.072 31.823 -0.272 0.000 0.662 207 V HN 0.058 nan 8.190 nan 0.000 0.455 208 F N 0.519 120.463 119.950 -0.010 0.000 2.234 208 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 208 F C 2.157 178.009 175.800 0.088 0.000 1.087 208 F CA 0.838 58.861 58.000 0.037 0.000 1.340 208 F CB -0.970 38.038 39.000 0.012 0.000 1.031 208 F HN 0.257 nan 8.300 nan 0.000 0.500 209 D N 0.019 120.548 120.400 0.215 0.000 2.084 209 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 209 D C 2.243 178.590 176.300 0.079 0.000 0.981 209 D CA 1.111 55.181 54.000 0.116 0.000 0.841 209 D CB -0.376 40.458 40.800 0.057 0.000 0.997 209 D HN -0.074 nan 8.370 nan 0.000 0.454 210 K N 0.226 120.656 120.400 0.049 0.000 2.074 210 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 210 K C 2.163 178.777 176.600 0.024 0.000 1.048 210 K CA 1.111 57.407 56.287 0.017 0.000 0.926 210 K CB -0.989 31.513 32.500 0.003 0.000 0.713 210 K HN 0.186 nan 8.250 nan 0.000 0.444 211 Y N 0.221 120.507 120.300 -0.023 0.000 2.193 211 Y HA -0.284 4.265 4.550 -0.001 0.000 0.285 211 Y C 2.143 177.992 175.900 -0.084 0.000 1.166 211 Y CA 2.499 60.569 58.100 -0.049 0.000 1.181 211 Y CB -0.359 38.124 38.460 0.038 0.000 0.976 211 Y HN 0.266 nan 8.280 nan 0.000 0.520 212 M N -0.316 119.259 119.600 -0.041 0.000 2.123 212 M HA -0.112 4.367 4.480 -0.002 0.000 0.263 212 M C 1.978 178.177 176.300 -0.169 0.000 1.069 212 M CA 2.514 57.758 55.300 -0.092 0.000 1.133 212 M CB -1.009 31.610 32.600 0.031 0.000 1.356 212 M HN 0.140 nan 8.290 nan 0.000 0.415 213 T N 0.994 115.476 114.554 -0.120 0.000 2.665 213 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 213 T C 1.908 176.493 174.700 -0.191 0.000 1.035 213 T CA 2.253 64.278 62.100 -0.126 0.000 1.151 213 T CB -0.677 68.144 68.868 -0.079 0.000 0.862 213 T HN 0.463 nan 8.240 nan 0.000 0.438 214 I N 1.275 121.675 120.570 -0.283 0.000 2.333 214 I HA -0.098 4.071 4.170 -0.002 0.000 0.246 214 I C 2.636 178.403 176.117 -0.585 0.000 1.106 214 I CA 1.351 62.432 61.300 -0.365 0.000 1.411 214 I CB -0.150 37.616 38.000 -0.390 0.000 1.082 214 I HN 0.331 nan 8.210 nan 0.000 0.420 215 S N -0.439 114.785 115.700 -0.793 0.000 2.503 215 S HA 0.216 4.685 4.470 -0.002 0.000 0.215 215 S C 1.750 176.170 174.600 -0.299 0.000 1.003 215 S CA 0.416 58.169 58.200 -0.745 0.000 0.910 215 S CB 0.689 63.312 63.200 -0.962 0.000 0.790 215 S HN 0.536 nan 8.310 nan 0.000 0.514 216 G N 0.523 109.131 108.800 -0.320 0.000 2.189 216 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.267 216 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.267 216 G C -0.106 174.550 174.900 -0.408 0.000 0.975 216 G CA 0.614 45.515 45.100 -0.332 0.000 0.644 216 G HN 0.528 nan 8.290 nan 0.000 0.537 217 F N -0.004 119.843 119.950 -0.173 0.000 2.458 217 F HA 0.733 5.259 4.527 -0.001 0.000 0.330 217 F C 0.499 176.312 175.800 0.021 0.000 1.082 217 F CA -1.079 56.890 58.000 -0.053 0.000 0.995 217 F CB 1.775 40.782 39.000 0.011 0.000 1.170 217 F HN 0.015 nan 8.300 nan 0.000 0.478 218 Q N 1.321 121.279 119.800 0.263 0.000 2.227 218 Q HA 0.306 4.645 4.340 -0.002 0.000 0.245 218 Q C 0.896 177.042 176.000 0.244 0.000 0.926 218 Q CA -0.166 55.758 55.803 0.202 0.000 0.895 218 Q CB 1.238 30.022 28.738 0.077 0.000 1.230 218 Q HN 0.659 nan 8.270 nan 0.000 0.450 219 I N 2.326 122.966 120.570 0.116 0.000 2.335 219 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 219 I C 0.958 177.009 176.117 -0.110 0.000 1.129 219 I CA 1.589 62.835 61.300 -0.089 0.000 1.402 219 I CB -0.022 37.730 38.000 -0.412 0.000 1.069 219 I HN 0.761 nan 8.210 nan 0.000 0.424 220 E N 0.475 120.598 120.200 -0.129 0.000 2.153 220 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 220 E C 2.093 178.660 176.600 -0.055 0.000 0.988 220 E CA 1.473 57.803 56.400 -0.117 0.000 0.811 220 E CB -0.210 29.427 29.700 -0.104 0.000 0.746 220 E HN 0.612 nan 8.360 nan 0.000 0.466 221 E N -0.232 119.982 120.200 0.022 0.000 2.046 221 E HA -0.095 4.255 4.350 -0.002 0.000 0.190 221 E C 2.029 178.625 176.600 -0.006 0.000 0.982 221 E CA 1.407 57.846 56.400 0.065 0.000 0.800 221 E CB -0.121 29.711 29.700 0.221 0.000 0.756 221 E HN 0.157 nan 8.360 nan 0.000 0.449 222 T N 1.826 116.374 114.554 -0.009 0.000 2.720 222 T HA -0.155 4.195 4.350 -0.002 0.000 0.268 222 T C 1.986 176.598 174.700 -0.147 0.000 1.037 222 T CA 0.995 63.033 62.100 -0.104 0.000 1.144 222 T CB -0.242 68.665 68.868 0.064 0.000 0.864 222 T HN 0.109 nan 8.240 nan 0.000 0.444 223 I N 1.101 121.571 120.570 -0.166 0.000 2.264 223 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 223 I C 2.581 178.582 176.117 -0.194 0.000 1.111 223 I CA 1.227 62.376 61.300 -0.251 0.000 1.382 223 I CB -0.355 37.508 38.000 -0.227 0.000 1.060 223 I HN 0.202 nan 8.210 nan 0.000 0.418 224 D N 0.984 121.306 120.400 -0.130 0.000 2.097 224 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 224 D C 2.357 178.595 176.300 -0.104 0.000 0.989 224 D CA 1.426 55.365 54.000 -0.102 0.000 0.827 224 D CB 0.096 40.860 40.800 -0.060 0.000 0.966 224 D HN 0.281 nan 8.370 nan 0.000 0.456 225 R N 0.237 120.671 120.500 -0.110 0.000 2.073 225 R HA -0.025 4.314 4.340 -0.002 0.000 0.229 225 R C 2.273 178.502 176.300 -0.118 0.000 1.120 225 R CA 0.795 56.832 56.100 -0.104 0.000 0.967 225 R CB 0.039 30.258 30.300 -0.136 0.000 0.862 225 R HN 0.129 nan 8.270 nan 0.000 0.436 226 E N 0.303 120.407 120.200 -0.161 0.000 2.072 226 E HA -0.053 4.296 4.350 -0.002 0.000 0.190 226 E C 0.995 177.480 176.600 -0.192 0.000 0.982 226 E CA 1.358 57.649 56.400 -0.182 0.000 0.803 226 E CB -0.042 29.501 29.700 -0.261 0.000 0.755 226 E HN 0.384 nan 8.360 nan 0.000 0.453 227 T N -1.450 112.979 114.554 -0.209 0.000 2.927 227 T HA 0.595 4.944 4.350 -0.002 0.000 0.286 227 T C 0.271 174.888 174.700 -0.139 0.000 1.040 227 T CA -0.716 61.270 62.100 -0.189 0.000 1.010 227 T CB 2.149 70.875 68.868 -0.236 0.000 1.177 227 T HN 0.049 nan 8.240 nan 0.000 0.546 228 S N -1.176 114.452 115.700 -0.121 0.000 2.806 228 S HA 0.908 5.377 4.470 -0.002 0.000 0.306 228 S C 0.723 175.257 174.600 -0.110 0.000 1.167 228 S CA -0.308 57.831 58.200 -0.102 0.000 0.847 228 S CB 0.842 63.993 63.200 -0.081 0.000 1.216 228 S HN 2.294 nan 8.310 nan 0.000 0.532 229 G N 1.603 110.337 108.800 -0.110 0.000 2.569 229 G HA2 -0.281 3.679 3.960 -0.002 0.000 0.259 229 G HA3 -0.281 3.679 3.960 -0.002 0.000 0.259 229 G C 0.273 175.050 174.900 -0.204 0.000 1.263 229 G CA 0.327 45.343 45.100 -0.139 0.000 0.928 229 G HN 0.770 nan 8.290 nan 0.000 0.572 230 N N -0.372 118.137 118.700 -0.317 0.000 2.396 230 N HA -0.039 4.700 4.740 -0.002 0.000 0.180 230 N C 2.265 177.517 175.510 -0.430 0.000 1.028 230 N CA 1.351 54.049 53.050 -0.586 0.000 0.893 230 N CB -0.129 37.665 38.487 -1.155 0.000 0.967 230 N HN 0.466 nan 8.380 nan 0.000 0.440 231 L N 1.799 122.916 121.223 -0.176 0.000 2.156 231 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 231 L C 2.287 179.111 176.870 -0.078 0.000 1.095 231 L CA 1.486 56.319 54.840 -0.012 0.000 0.770 231 L CB -0.481 41.592 42.059 0.023 0.000 0.914 231 L HN 0.113 nan 8.230 nan 0.000 0.439 232 E N -0.580 119.545 120.200 -0.125 0.000 2.058 232 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 232 E C 1.814 178.346 176.600 -0.113 0.000 0.997 232 E CA 1.523 57.842 56.400 -0.135 0.000 0.801 232 E CB -0.087 29.534 29.700 -0.132 0.000 0.746 232 E HN 0.517 nan 8.360 nan 0.000 0.450 233 N N 0.910 119.543 118.700 -0.112 0.000 2.036 233 N HA -0.211 4.528 4.740 -0.002 0.000 0.195 233 N C 1.957 177.440 175.510 -0.045 0.000 1.037 233 N CA 1.258 54.258 53.050 -0.083 0.000 0.855 233 N CB -0.555 37.873 38.487 -0.098 0.000 1.033 233 N HN 0.248 nan 8.380 nan 0.000 0.423 234 L N 0.590 121.813 121.223 -0.001 0.000 2.005 234 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 234 L C 2.074 178.937 176.870 -0.011 0.000 1.072 234 L CA 0.960 55.839 54.840 0.063 0.000 0.744 234 L CB -0.266 41.928 42.059 0.224 0.000 0.895 234 L HN 0.145 nan 8.230 nan 0.000 0.433 235 L N -0.636 120.567 121.223 -0.034 0.000 2.079 235 L HA -0.285 4.054 4.340 -0.002 0.000 0.210 235 L C 2.508 179.314 176.870 -0.107 0.000 1.081 235 L CA 1.160 55.962 54.840 -0.063 0.000 0.752 235 L CB -0.503 41.491 42.059 -0.107 0.000 0.896 235 L HN 0.305 nan 8.230 nan 0.000 0.433 236 L N -0.386 120.763 121.223 -0.123 0.000 1.989 236 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 236 L C 2.906 179.659 176.870 -0.195 0.000 1.071 236 L CA 1.377 56.132 54.840 -0.141 0.000 0.749 236 L CB -0.709 41.286 42.059 -0.107 0.000 0.890 236 L HN 0.261 nan 8.230 nan 0.000 0.431 237 A N -0.484 122.204 122.820 -0.220 0.000 1.908 237 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 237 A C 2.292 179.586 177.584 -0.484 0.000 1.181 237 A CA 1.957 53.689 52.037 -0.507 0.000 0.627 237 A CB -0.862 17.957 19.000 -0.302 0.000 0.818 237 A HN 0.232 nan 8.150 nan 0.000 0.445 238 V N -0.466 119.318 119.914 -0.216 0.000 2.295 238 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 238 V C 2.549 178.605 176.094 -0.063 0.000 1.049 238 V CA 1.935 64.170 62.300 -0.109 0.000 1.024 238 V CB -0.958 30.856 31.823 -0.014 0.000 0.648 238 V HN 0.364 nan 8.190 nan 0.000 0.447 239 V N -0.193 119.668 119.914 -0.089 0.000 2.287 239 V HA -0.303 3.816 4.120 -0.002 0.000 0.248 239 V C 2.461 178.521 176.094 -0.056 0.000 1.053 239 V CA 2.200 64.439 62.300 -0.101 0.000 1.027 239 V CB -0.716 30.894 31.823 -0.354 0.000 0.646 239 V HN 0.520 nan 8.190 nan 0.000 0.447 240 K N -0.035 120.284 120.400 -0.136 0.000 2.148 240 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 240 K C 2.303 178.899 176.600 -0.007 0.000 1.050 240 K CA 1.598 57.851 56.287 -0.057 0.000 0.942 240 K CB -0.227 32.242 32.500 -0.052 0.000 0.724 240 K HN 0.419 nan 8.250 nan 0.000 0.446 241 S N 1.021 116.653 115.700 -0.113 0.000 2.428 241 S HA -0.012 4.457 4.470 -0.002 0.000 0.230 241 S C 1.857 176.504 174.600 0.078 0.000 1.014 241 S CA 0.728 58.940 58.200 0.019 0.000 0.957 241 S CB -0.092 63.088 63.200 -0.035 0.000 0.784 241 S HN 0.199 nan 8.310 nan 0.000 0.499 242 I N 1.196 121.832 120.570 0.109 0.000 2.353 242 I HA -0.136 4.033 4.170 -0.002 0.000 0.248 242 I C 2.672 178.883 176.117 0.157 0.000 1.119 242 I CA 0.980 62.368 61.300 0.146 0.000 1.417 242 I CB -0.149 37.991 38.000 0.232 0.000 1.078 242 I HN 0.167 nan 8.210 nan 0.000 0.421 243 R N -0.297 120.326 120.500 0.205 0.000 2.070 243 R HA 0.013 4.352 4.340 -0.002 0.000 0.232 243 R C 0.624 176.994 176.300 0.116 0.000 1.138 243 R CA 1.035 57.235 56.100 0.167 0.000 0.936 243 R CB -0.146 30.243 30.300 0.149 0.000 0.839 243 R HN 0.104 nan 8.270 nan 0.000 0.429 244 S N -1.457 114.315 115.700 0.120 0.000 2.649 244 S HA 0.285 4.754 4.470 -0.002 0.000 0.274 244 S C 0.424 175.122 174.600 0.164 0.000 1.176 244 S CA -0.619 57.653 58.200 0.120 0.000 0.988 244 S CB 1.332 64.596 63.200 0.107 0.000 1.071 244 S HN 0.125 nan 8.310 nan 0.000 0.478 245 I N 4.904 125.567 120.570 0.155 0.000 2.202 245 I HA -0.015 4.154 4.170 -0.002 0.000 0.242 245 I C -1.065 175.169 176.117 0.195 0.000 1.091 245 I CA 0.779 62.204 61.300 0.208 0.000 1.368 245 I CB -0.690 37.407 38.000 0.161 0.000 1.058 245 I HN 0.483 nan 8.210 nan 0.000 0.410 246 P HA -0.287 nan 4.420 nan 0.000 0.216 246 P C 1.457 178.838 177.300 0.136 0.000 1.167 246 P CA 2.305 65.473 63.100 0.114 0.000 0.914 246 P CB -0.057 31.693 31.700 0.083 0.000 0.793 247 A N -1.889 121.020 122.820 0.147 0.000 1.969 247 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 247 A C 2.271 179.986 177.584 0.219 0.000 1.169 247 A CA 1.434 53.572 52.037 0.168 0.000 0.635 247 A CB -1.902 17.176 19.000 0.129 0.000 0.810 247 A HN 0.179 nan 8.150 nan 0.000 0.445 248 Y N 0.554 120.923 120.300 0.114 0.000 2.224 248 Y HA -0.129 4.420 4.550 -0.002 0.000 0.289 248 Y C 1.807 177.793 175.900 0.143 0.000 1.146 248 Y CA 1.587 59.757 58.100 0.116 0.000 1.182 248 Y CB -0.358 38.155 38.460 0.088 0.000 0.983 248 Y HN 0.219 nan 8.280 nan 0.000 0.524 249 L N -0.677 120.471 121.223 -0.125 0.000 2.131 249 L HA -0.071 4.268 4.340 -0.002 0.000 0.206 249 L C 2.767 179.637 176.870 -0.000 0.000 1.087 249 L CA 0.829 55.566 54.840 -0.171 0.000 0.767 249 L CB -0.978 41.057 42.059 -0.040 0.000 0.917 249 L HN 0.279 nan 8.230 nan 0.000 0.441 250 A N 0.367 123.269 122.820 0.137 0.000 1.859 250 A HA -0.313 4.006 4.320 -0.002 0.000 0.217 250 A C 2.235 179.996 177.584 0.295 0.000 1.198 250 A CA 2.236 54.473 52.037 0.335 0.000 0.629 250 A CB -0.684 18.551 19.000 0.391 0.000 0.830 250 A HN 0.479 nan 8.150 nan 0.000 0.446 251 E N -0.939 119.415 120.200 0.257 0.000 2.118 251 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 251 E C 1.918 178.650 176.600 0.220 0.000 0.992 251 E CA 1.692 58.266 56.400 0.291 0.000 0.804 251 E CB -0.200 29.723 29.700 0.372 0.000 0.741 251 E HN 0.592 nan 8.360 nan 0.000 0.458 252 T N 1.155 115.714 114.554 0.008 0.000 2.833 252 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 252 T C 1.833 176.575 174.700 0.070 0.000 1.054 252 T CA 0.887 62.977 62.100 -0.016 0.000 1.135 252 T CB -0.096 68.622 68.868 -0.251 0.000 0.869 252 T HN 0.150 nan 8.240 nan 0.000 0.466 253 L N -0.566 120.710 121.223 0.089 0.000 2.072 253 L HA -0.020 4.319 4.340 -0.002 0.000 0.205 253 L C 2.325 179.269 176.870 0.123 0.000 1.079 253 L CA 1.273 56.167 54.840 0.090 0.000 0.752 253 L CB -0.509 41.588 42.059 0.064 0.000 0.906 253 L HN 0.224 nan 8.230 nan 0.000 0.436 254 Y N -0.106 120.198 120.300 0.006 0.000 2.081 254 Y HA -0.358 4.192 4.550 -0.001 0.000 0.280 254 Y C 2.173 177.851 175.900 -0.369 0.000 1.163 254 Y CA 1.890 59.765 58.100 -0.375 0.000 1.135 254 Y CB -0.408 37.266 38.460 -1.310 0.000 0.970 254 Y HN 0.084 nan 8.280 nan 0.000 0.498 255 Y N -0.449 119.885 120.300 0.058 0.000 2.578 255 Y HA 0.065 4.614 4.550 -0.002 0.000 0.297 255 Y C 2.216 178.087 175.900 -0.049 0.000 1.176 255 Y CA 0.378 58.485 58.100 0.012 0.000 1.315 255 Y CB -0.517 38.004 38.460 0.102 0.000 1.031 255 Y HN 0.275 nan 8.280 nan 0.000 0.524 256 A N -0.420 122.414 122.820 0.025 0.000 1.898 256 A HA -0.093 4.226 4.320 -0.002 0.000 0.214 256 A C 2.078 179.624 177.584 -0.064 0.000 1.183 256 A CA 1.300 53.340 52.037 0.005 0.000 0.622 256 A CB -0.330 18.676 19.000 0.010 0.000 0.824 256 A HN 0.400 nan 8.150 nan 0.000 0.444 257 M N -1.191 118.317 119.600 -0.152 0.000 2.394 257 M HA 0.048 4.527 4.480 -0.002 0.000 0.266 257 M C 2.046 178.183 176.300 -0.271 0.000 1.098 257 M CA 0.962 56.151 55.300 -0.185 0.000 1.149 257 M CB -0.047 32.442 32.600 -0.185 0.000 1.369 257 M HN 0.426 nan 8.290 nan 0.000 0.450 258 K N 0.810 120.921 120.400 -0.481 0.000 2.097 258 K HA -0.152 4.167 4.320 -0.002 0.000 0.214 258 K C 1.041 177.522 176.600 -0.199 0.000 1.052 258 K CA 1.557 57.559 56.287 -0.475 0.000 0.932 258 K CB -0.314 31.816 32.500 -0.616 0.000 0.716 258 K HN 0.403 nan 8.250 nan 0.000 0.455 259 G N -0.828 107.904 108.800 -0.113 0.000 2.494 259 G HA2 0.391 4.351 3.960 -0.002 0.000 0.270 259 G HA3 0.391 4.351 3.960 -0.002 0.000 0.270 259 G C -0.676 174.205 174.900 -0.032 0.000 1.423 259 G CA -0.047 45.028 45.100 -0.042 0.000 1.055 259 G HN 0.357 nan 8.290 nan 0.000 0.536 260 A N -0.363 122.451 122.820 -0.009 0.000 3.026 260 A HA 0.597 4.916 4.320 -0.002 0.000 0.272 260 A C 1.083 178.668 177.584 0.001 0.000 1.782 260 A CA 0.971 53.007 52.037 -0.002 0.000 1.451 260 A CB -1.404 17.600 19.000 0.006 0.000 1.081 260 A HN 2.283 nan 8.150 nan 0.000 0.611 261 G N -0.326 108.472 108.800 -0.004 0.000 2.225 261 G HA2 0.351 4.310 3.960 -0.002 0.000 0.203 261 G HA3 0.351 4.310 3.960 -0.002 0.000 0.203 261 G C -0.541 174.357 174.900 -0.003 0.000 1.335 261 G CA -0.139 44.963 45.100 0.004 0.000 1.183 261 G HN 1.189 nan 8.290 nan 0.000 0.488 262 T N 0.258 114.820 114.554 0.013 0.000 3.193 262 T HA 0.484 4.833 4.350 -0.002 0.000 0.332 262 T C -1.860 172.865 174.700 0.042 0.000 1.208 262 T CA -0.576 61.534 62.100 0.017 0.000 1.080 262 T CB 2.162 71.053 68.868 0.038 0.000 1.180 262 T HN 0.618 nan 8.240 nan 0.000 0.469 263 D N 2.092 122.518 120.400 0.043 0.000 2.435 263 D HA 0.161 4.800 4.640 -0.002 0.000 0.230 263 D C 0.707 177.066 176.300 0.098 0.000 1.215 263 D CA -0.143 53.898 54.000 0.068 0.000 0.947 263 D CB 0.485 41.322 40.800 0.062 0.000 1.048 263 D HN 0.370 nan 8.370 nan 0.000 0.512 264 D N 1.245 121.719 120.400 0.123 0.000 2.092 264 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 264 D C 1.578 178.005 176.300 0.211 0.000 0.994 264 D CA 1.007 55.115 54.000 0.180 0.000 0.828 264 D CB -0.155 40.731 40.800 0.143 0.000 0.963 264 D HN 0.687 nan 8.370 nan 0.000 0.450 265 H N -0.073 119.039 119.070 0.070 0.000 2.357 265 H HA -0.132 4.423 4.556 -0.002 0.000 0.296 265 H C 1.657 177.026 175.328 0.068 0.000 1.108 265 H CA 1.752 57.838 56.048 0.063 0.000 1.273 265 H CB 0.372 30.153 29.762 0.032 0.000 1.367 265 H HN 0.065 nan 8.280 nan 0.000 0.498 266 T N 1.019 115.639 114.554 0.111 0.000 2.904 266 T HA -0.090 4.260 4.350 -0.002 0.000 0.267 266 T C 2.130 176.864 174.700 0.057 0.000 1.059 266 T CA 0.673 62.793 62.100 0.033 0.000 1.137 266 T CB -0.122 68.756 68.868 0.016 0.000 0.879 266 T HN 0.283 nan 8.240 nan 0.000 0.467 267 L N 0.306 121.578 121.223 0.082 0.000 2.056 267 L HA -0.027 4.312 4.340 -0.002 0.000 0.207 267 L C 2.246 179.164 176.870 0.080 0.000 1.078 267 L CA 1.422 56.292 54.840 0.050 0.000 0.749 267 L CB -0.262 41.821 42.059 0.040 0.000 0.901 267 L HN 0.282 nan 8.230 nan 0.000 0.433 268 I N -0.537 120.129 120.570 0.160 0.000 2.163 268 I HA -0.323 3.847 4.170 -0.002 0.000 0.240 268 I C 2.756 178.996 176.117 0.205 0.000 1.081 268 I CA 1.284 62.701 61.300 0.194 0.000 1.353 268 I CB -0.415 37.740 38.000 0.259 0.000 1.054 268 I HN 0.249 nan 8.210 nan 0.000 0.407 269 R N 0.913 121.546 120.500 0.222 0.000 2.105 269 R HA -0.160 4.179 4.340 -0.002 0.000 0.239 269 R C 2.086 178.487 176.300 0.169 0.000 1.135 269 R CA 1.731 57.971 56.100 0.233 0.000 0.967 269 R CB -0.160 30.167 30.300 0.044 0.000 0.861 269 R HN 0.221 nan 8.270 nan 0.000 0.442 270 V N 1.045 121.014 119.914 0.091 0.000 2.488 270 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 270 V C 2.418 178.553 176.094 0.069 0.000 1.046 270 V CA 1.211 63.547 62.300 0.059 0.000 1.053 270 V CB -0.262 31.569 31.823 0.014 0.000 0.679 270 V HN 0.301 nan 8.190 nan 0.000 0.458 271 I N 0.019 120.625 120.570 0.060 0.000 2.286 271 I HA -0.144 4.026 4.170 -0.002 0.000 0.245 271 I C 2.443 178.595 176.117 0.059 0.000 1.104 271 I CA 1.284 62.604 61.300 0.034 0.000 1.397 271 I CB -0.543 37.456 38.000 -0.002 0.000 1.072 271 I HN 0.193 nan 8.210 nan 0.000 0.417 272 V N 1.440 121.411 119.914 0.095 0.000 2.307 272 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 272 V C 2.677 178.853 176.094 0.137 0.000 1.045 272 V CA 2.166 64.511 62.300 0.075 0.000 1.024 272 V CB -0.876 30.969 31.823 0.037 0.000 0.651 272 V HN 0.529 nan 8.190 nan 0.000 0.449 273 S N 0.190 116.033 115.700 0.238 0.000 2.419 273 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 273 S C 1.893 176.576 174.600 0.138 0.000 1.016 273 S CA 0.944 59.284 58.200 0.233 0.000 0.974 273 S CB -0.257 63.065 63.200 0.203 0.000 0.786 273 S HN 0.503 nan 8.310 nan 0.000 0.492 274 R N 1.124 121.688 120.500 0.107 0.000 2.307 274 R HA 0.250 4.589 4.340 -0.002 0.000 0.200 274 R C 2.497 178.840 176.300 0.072 0.000 0.893 274 R CA 0.861 57.012 56.100 0.084 0.000 1.042 274 R CB -0.812 29.532 30.300 0.075 0.000 1.059 274 R HN 0.679 nan 8.270 nan 0.000 0.530 275 S N 1.534 117.271 115.700 0.061 0.000 2.399 275 S HA -0.229 4.240 4.470 -0.002 0.000 0.235 275 S C 1.453 176.081 174.600 0.047 0.000 1.063 275 S CA 1.607 59.834 58.200 0.045 0.000 1.070 275 S CB -0.209 63.004 63.200 0.022 0.000 0.904 275 S HN 0.421 nan 8.310 nan 0.000 0.456 276 E N -0.056 120.171 120.200 0.045 0.000 2.481 276 E HA 0.348 4.697 4.350 -0.002 0.000 0.198 276 E C 1.429 178.061 176.600 0.053 0.000 1.027 276 E CA 0.106 56.530 56.400 0.040 0.000 0.900 276 E CB 0.106 29.821 29.700 0.025 0.000 0.993 276 E HN 0.614 nan 8.360 nan 0.000 0.482 277 I N 1.088 121.698 120.570 0.067 0.000 3.098 277 I HA -0.058 4.111 4.170 -0.002 0.000 0.241 277 I C 1.001 177.170 176.117 0.086 0.000 1.081 277 I CA 0.719 62.062 61.300 0.072 0.000 1.487 277 I CB 0.441 38.485 38.000 0.074 0.000 1.366 277 I HN -0.002 nan 8.210 nan 0.000 0.463 278 D N -0.713 119.743 120.400 0.094 0.000 2.567 278 D HA 0.016 4.655 4.640 -0.002 0.000 0.268 278 D C 1.352 177.720 176.300 0.114 0.000 1.448 278 D CA -0.248 53.817 54.000 0.108 0.000 0.811 278 D CB -0.545 40.309 40.800 0.091 0.000 1.192 278 D HN 0.005 nan 8.370 nan 0.000 0.488 279 L N 0.142 121.431 121.223 0.111 0.000 2.197 279 L HA -0.029 4.310 4.340 -0.002 0.000 0.215 279 L C 1.706 178.678 176.870 0.169 0.000 1.095 279 L CA 1.305 56.209 54.840 0.106 0.000 0.764 279 L CB -0.762 41.348 42.059 0.084 0.000 0.897 279 L HN 0.171 nan 8.230 nan 0.000 0.436 280 F N 0.430 120.404 119.950 0.041 0.000 2.134 280 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 280 F C 2.077 177.913 175.800 0.059 0.000 1.097 280 F CA 2.031 60.058 58.000 0.045 0.000 1.264 280 F CB -0.644 38.380 39.000 0.041 0.000 1.001 280 F HN 0.284 nan 8.300 nan 0.000 0.479 281 N N 0.682 119.322 118.700 -0.100 0.000 2.142 281 N HA -0.133 4.607 4.740 -0.002 0.000 0.186 281 N C 2.018 177.481 175.510 -0.078 0.000 1.023 281 N CA 1.805 54.746 53.050 -0.182 0.000 0.852 281 N CB -0.422 38.044 38.487 -0.035 0.000 0.998 281 N HN 0.314 nan 8.380 nan 0.000 0.424 282 I N 0.647 121.226 120.570 0.015 0.000 2.264 282 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 282 I C 2.352 178.528 176.117 0.098 0.000 1.111 282 I CA 1.123 62.467 61.300 0.074 0.000 1.382 282 I CB -0.163 37.883 38.000 0.077 0.000 1.060 282 I HN 0.150 nan 8.210 nan 0.000 0.418 283 R N 0.812 121.332 120.500 0.034 0.000 2.066 283 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 283 R C 2.346 178.678 176.300 0.054 0.000 1.131 283 R CA 1.293 57.427 56.100 0.056 0.000 0.955 283 R CB -0.103 30.233 30.300 0.061 0.000 0.851 283 R HN 0.271 nan 8.270 nan 0.000 0.432 284 K N 0.418 120.745 120.400 -0.121 0.000 2.015 284 K HA -0.205 4.114 4.320 -0.002 0.000 0.216 284 K C 1.928 178.540 176.600 0.020 0.000 1.052 284 K CA 1.659 57.880 56.287 -0.109 0.000 0.937 284 K CB -0.124 32.226 32.500 -0.250 0.000 0.719 284 K HN 0.167 nan 8.250 nan 0.000 0.446 285 E N 0.133 120.361 120.200 0.046 0.000 2.204 285 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 285 E C 1.876 178.599 176.600 0.204 0.000 0.990 285 E CA 0.861 57.314 56.400 0.089 0.000 0.821 285 E CB -0.238 29.523 29.700 0.102 0.000 0.750 285 E HN 0.272 nan 8.360 nan 0.000 0.477 286 F N 1.647 121.685 119.950 0.146 0.000 2.102 286 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 286 F C 2.617 178.596 175.800 0.298 0.000 1.105 286 F CA 1.434 59.609 58.000 0.293 0.000 1.239 286 F CB 0.075 39.172 39.000 0.162 0.000 0.991 286 F HN -0.092 nan 8.300 nan 0.000 0.474 287 R N 1.026 121.735 120.500 0.349 0.000 2.061 287 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 287 R C 2.311 178.652 176.300 0.069 0.000 1.140 287 R CA 1.906 58.135 56.100 0.215 0.000 0.940 287 R CB -0.840 29.555 30.300 0.158 0.000 0.839 287 R HN 0.211 nan 8.270 nan 0.000 0.429 288 K N -0.006 120.408 120.400 0.024 0.000 2.059 288 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 288 K C 1.438 177.942 176.600 -0.160 0.000 1.050 288 K CA 2.285 58.542 56.287 -0.051 0.000 0.927 288 K CB -0.230 32.245 32.500 -0.043 0.000 0.714 288 K HN 0.398 nan 8.250 nan 0.000 0.447 289 N N -1.556 116.978 118.700 -0.278 0.000 2.415 289 N HA -0.013 4.726 4.740 -0.002 0.000 0.176 289 N C 0.503 175.441 175.510 -0.954 0.000 1.042 289 N CA 0.405 53.056 53.050 -0.665 0.000 0.902 289 N CB 0.278 38.168 38.487 -0.997 0.000 0.986 289 N HN 0.105 nan 8.380 nan 0.000 0.447 290 F N -0.352 119.429 119.950 -0.281 0.000 2.729 290 F HA 0.460 4.986 4.527 -0.001 0.000 0.315 290 F C 1.358 177.070 175.800 -0.146 0.000 1.102 290 F CA -0.100 57.696 58.000 -0.340 0.000 1.204 290 F CB 0.445 39.069 39.000 -0.627 0.000 1.052 290 F HN -0.133 nan 8.300 nan 0.000 0.551 291 A N -0.660 122.187 122.820 0.046 0.000 3.310 291 A HA -0.326 3.993 4.320 -0.002 0.000 0.240 291 A C 1.144 178.814 177.584 0.144 0.000 0.530 291 A CA 2.165 54.247 52.037 0.075 0.000 1.129 291 A CB -2.566 16.464 19.000 0.051 0.000 1.333 291 A HN 0.292 nan 8.150 nan 0.000 0.674 292 T N 0.639 115.321 114.554 0.214 0.000 2.899 292 T HA 0.501 4.850 4.350 -0.002 0.000 0.295 292 T C 0.267 175.190 174.700 0.372 0.000 1.033 292 T CA 0.411 62.667 62.100 0.260 0.000 1.084 292 T CB 1.490 70.532 68.868 0.289 0.000 0.979 292 T HN 1.101 nan 8.240 nan 0.000 0.532 293 S N 0.133 116.006 115.700 0.288 0.000 2.646 293 S HA 0.308 4.777 4.470 -0.002 0.000 0.276 293 S C 1.035 175.753 174.600 0.197 0.000 1.222 293 S CA -0.885 57.478 58.200 0.272 0.000 1.014 293 S CB 0.711 64.008 63.200 0.162 0.000 0.991 293 S HN 0.626 nan 8.310 nan 0.000 0.533 294 L N 3.803 125.009 121.223 -0.028 0.000 2.156 294 L HA 0.120 4.459 4.340 -0.002 0.000 0.208 294 L C 1.778 178.546 176.870 -0.170 0.000 1.095 294 L CA 1.823 56.391 54.840 -0.453 0.000 0.770 294 L CB -1.207 40.477 42.059 -0.624 0.000 0.914 294 L HN 0.912 nan 8.230 nan 0.000 0.439 295 Y N 0.262 120.483 120.300 -0.131 0.000 2.081 295 Y HA -0.331 4.218 4.550 -0.002 0.000 0.280 295 Y C 2.722 178.577 175.900 -0.075 0.000 1.163 295 Y CA 2.225 60.272 58.100 -0.088 0.000 1.135 295 Y CB -0.528 37.908 38.460 -0.040 0.000 0.970 295 Y HN 0.323 nan 8.280 nan 0.000 0.498 296 S N -0.032 115.809 115.700 0.234 0.000 2.370 296 S HA -0.316 4.153 4.470 -0.002 0.000 0.226 296 S C 2.034 176.668 174.600 0.057 0.000 1.033 296 S CA 1.761 60.052 58.200 0.151 0.000 1.011 296 S CB -0.631 62.645 63.200 0.128 0.000 0.852 296 S HN 0.572 nan 8.310 nan 0.000 0.457 297 M N 1.234 120.849 119.600 0.025 0.000 2.132 297 M HA 0.077 4.556 4.480 -0.002 0.000 0.263 297 M C 1.794 178.037 176.300 -0.095 0.000 1.065 297 M CA 1.433 56.721 55.300 -0.019 0.000 1.122 297 M CB -0.328 32.283 32.600 0.019 0.000 1.365 297 M HN 0.221 nan 8.290 nan 0.000 0.411 298 I N -0.469 120.008 120.570 -0.154 0.000 2.315 298 I HA -0.261 3.909 4.170 -0.002 0.000 0.248 298 I C 2.327 178.334 176.117 -0.183 0.000 1.117 298 I CA 1.138 62.310 61.300 -0.213 0.000 1.404 298 I CB -0.472 37.346 38.000 -0.303 0.000 1.071 298 I HN 0.290 nan 8.210 nan 0.000 0.419 299 K N 0.969 121.292 120.400 -0.128 0.000 2.211 299 K HA -0.109 4.211 4.320 -0.002 0.000 0.203 299 K C 1.872 178.446 176.600 -0.043 0.000 1.050 299 K CA 1.307 57.550 56.287 -0.072 0.000 0.945 299 K CB -0.123 32.407 32.500 0.051 0.000 0.732 299 K HN 0.402 nan 8.250 nan 0.000 0.451 300 G N -0.469 108.309 108.800 -0.037 0.000 2.986 300 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.213 300 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.213 300 G C 0.897 175.772 174.900 -0.043 0.000 1.156 300 G CA 0.010 45.093 45.100 -0.029 0.000 0.763 300 G HN 0.210 nan 8.290 nan 0.000 0.547 301 D N 0.166 120.525 120.400 -0.067 0.000 2.380 301 D HA 0.032 4.671 4.640 -0.002 0.000 0.212 301 D C 0.892 177.163 176.300 -0.048 0.000 1.021 301 D CA 0.716 54.679 54.000 -0.061 0.000 0.884 301 D CB 0.714 41.464 40.800 -0.084 0.000 1.001 301 D HN 0.359 nan 8.370 nan 0.000 0.506 302 T N -0.554 113.945 114.554 -0.091 0.000 2.823 302 T HA 0.607 4.956 4.350 -0.002 0.000 0.279 302 T C 0.164 174.836 174.700 -0.047 0.000 0.998 302 T CA -0.702 61.341 62.100 -0.094 0.000 0.994 302 T CB 2.230 70.907 68.868 -0.319 0.000 0.960 302 T HN -0.103 nan 8.240 nan 0.000 0.448 303 S N 1.553 117.273 115.700 0.033 0.000 2.759 303 S HA 0.971 5.440 4.470 -0.002 0.000 0.310 303 S C 0.770 175.386 174.600 0.027 0.000 1.123 303 S CA -0.372 57.835 58.200 0.012 0.000 0.959 303 S CB 0.890 64.099 63.200 0.015 0.000 1.172 303 S HN 2.151 nan 8.310 nan 0.000 0.539 304 G N 0.811 109.595 108.800 -0.027 0.000 2.642 304 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.231 304 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.231 304 G C -0.056 174.755 174.900 -0.149 0.000 1.338 304 G CA 0.276 45.331 45.100 -0.075 0.000 0.883 304 G HN 0.715 nan 8.290 nan 0.000 0.570 305 D N -1.005 119.201 120.400 -0.323 0.000 2.144 305 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 305 D C 1.906 177.965 176.300 -0.401 0.000 0.984 305 D CA 2.006 55.623 54.000 -0.638 0.000 0.834 305 D CB -0.167 39.761 40.800 -1.454 0.000 0.955 305 D HN 0.427 nan 8.370 nan 0.000 0.465 306 Y N 2.584 122.704 120.300 -0.299 0.000 2.040 306 Y HA -0.314 4.236 4.550 -0.001 0.000 0.275 306 Y C 2.378 178.268 175.900 -0.017 0.000 1.171 306 Y CA 1.894 60.022 58.100 0.046 0.000 1.123 306 Y CB -0.496 38.000 38.460 0.061 0.000 0.963 306 Y HN -0.152 nan 8.280 nan 0.000 0.493 307 K N 0.250 120.554 120.400 -0.160 0.000 2.059 307 K HA -0.289 4.030 4.320 -0.002 0.000 0.212 307 K C 1.998 178.473 176.600 -0.208 0.000 1.050 307 K CA 2.476 58.607 56.287 -0.260 0.000 0.927 307 K CB -0.223 32.176 32.500 -0.169 0.000 0.714 307 K HN 0.324 nan 8.250 nan 0.000 0.447 308 K N 0.150 120.467 120.400 -0.139 0.000 2.097 308 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 308 K C 2.106 178.658 176.600 -0.080 0.000 1.050 308 K CA 1.216 57.437 56.287 -0.110 0.000 0.938 308 K CB -0.187 32.260 32.500 -0.088 0.000 0.718 308 K HN 0.276 nan 8.250 nan 0.000 0.442 309 A N 0.944 123.750 122.820 -0.024 0.000 1.877 309 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 309 A C 2.027 179.593 177.584 -0.030 0.000 1.186 309 A CA 1.196 53.265 52.037 0.054 0.000 0.620 309 A CB -0.526 18.631 19.000 0.262 0.000 0.822 309 A HN 0.113 nan 8.150 nan 0.000 0.443 310 L N -0.274 120.882 121.223 -0.111 0.000 2.046 310 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 310 L C 2.435 179.168 176.870 -0.228 0.000 1.077 310 L CA 1.559 56.285 54.840 -0.191 0.000 0.747 310 L CB -0.873 40.980 42.059 -0.344 0.000 0.896 310 L HN 0.400 nan 8.230 nan 0.000 0.432 311 L N -1.998 119.044 121.223 -0.301 0.000 2.217 311 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 311 L C 2.365 179.104 176.870 -0.218 0.000 1.107 311 L CA 0.560 55.121 54.840 -0.466 0.000 0.783 311 L CB -0.421 41.230 42.059 -0.680 0.000 0.919 311 L HN 0.217 nan 8.230 nan 0.000 0.442 312 L N -0.919 120.240 121.223 -0.107 0.000 2.109 312 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 312 L C 2.414 179.274 176.870 -0.016 0.000 1.086 312 L CA 0.559 55.386 54.840 -0.021 0.000 0.760 312 L CB -0.183 41.870 42.059 -0.011 0.000 0.910 312 L HN 0.221 nan 8.230 nan 0.000 0.437 313 L N -0.836 120.362 121.223 -0.041 0.000 2.027 313 L HA -0.206 4.133 4.340 -0.002 0.000 0.206 313 L C 2.614 179.474 176.870 -0.017 0.000 1.074 313 L CA 1.507 56.331 54.840 -0.027 0.000 0.745 313 L CB -1.048 40.989 42.059 -0.037 0.000 0.898 313 L HN 0.326 nan 8.230 nan 0.000 0.433 314 C N -0.691 118.579 119.300 -0.050 0.000 2.413 314 C HA 0.220 4.679 4.460 -0.002 0.000 0.277 314 C C 1.676 176.709 174.990 0.072 0.000 1.228 314 C CA 0.559 59.564 59.018 -0.022 0.000 1.731 314 C CB -1.528 26.148 27.740 -0.105 0.000 2.042 314 C HN 0.778 nan 8.230 nan 0.000 0.468 315 G N -1.133 107.736 108.800 0.116 0.000 2.750 315 G HA2 0.271 4.230 3.960 -0.002 0.000 0.228 315 G HA3 0.271 4.230 3.960 -0.002 0.000 0.228 315 G C 0.264 175.310 174.900 0.244 0.000 1.367 315 G CA -0.349 44.851 45.100 0.167 0.000 0.871 315 G HN 1.859 nan 8.290 nan 0.000 0.560 316 G N -0.437 108.448 108.800 0.142 0.000 2.246 316 G HA2 0.213 4.172 3.960 -0.002 0.000 0.227 316 G HA3 0.213 4.172 3.960 -0.002 0.000 0.227 316 G C 0.277 175.203 174.900 0.043 0.000 0.404 316 G CA 1.740 46.892 45.100 0.088 0.000 1.034 316 G HN 1.742 nan 8.290 nan 0.000 0.425 317 E N 2.017 122.090 120.200 -0.211 0.000 2.290 317 E HA 0.430 4.779 4.350 -0.002 0.000 0.277 317 E C 1.082 177.611 176.600 -0.118 0.000 1.035 317 E CA 0.593 56.796 56.400 -0.327 0.000 0.873 317 E CB 0.495 29.715 29.700 -0.801 0.000 1.029 317 E HN 0.922 nan 8.360 nan 0.000 0.419 318 D N 1.473 121.860 120.400 -0.021 0.000 1.961 318 D HA -0.173 4.466 4.640 -0.002 0.000 0.248 318 D C -0.407 175.939 176.300 0.077 0.000 0.895 318 D CA 0.745 54.763 54.000 0.029 0.000 1.435 318 D CB -1.439 39.370 40.800 0.015 0.000 1.419 318 D HN 0.463 nan 8.370 nan 0.000 0.728 319 D N 0.000 120.455 120.400 0.092 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 319 D CA 0.000 54.085 54.000 0.142 0.000 0.868 319 D CB 0.000 40.932 40.800 0.220 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683