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 3fa4_1_C DATA FIRST_RESID 3 DATA SEQUENCE MVTAATSLRR ALENPDSFIV APGVYDGLSA RVALSAGFDA LYMTGAGTAA DATA SEQUENCE SVHGQADLGI CTLNDMRANA EMISNISPST PVIADADTGY GGPIMVARTT DATA SEQUENCE EQYSRSGVAA FHIEDQVQTK RXXXXXXKIL VDTDTYVTRI RAAVQARQRI DATA SEQUENCE GSDIVVIART DSLQTHGYEE SVARLRAARD AGADVGFLEG ITSREMARQV DATA SEQUENCE IQDLAGWPLL LNMVEHGATP SISAAEAKEM GFRIIIFPFA ALGPAVAAMR DATA SEQUENCE EAMEKLKRDG IPGLDKEMTP QMLFRVCGLD ESMKVDAQAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.306 176.300 0.009 0.000 1.140 3 M CA 0.000 55.304 55.300 0.006 0.000 0.988 3 M CB 0.000 32.603 32.600 0.005 0.000 1.302 4 V N 2.244 122.164 119.914 0.009 0.000 2.864 4 V HA 0.905 5.026 4.120 0.001 0.000 0.314 4 V C -0.064 176.039 176.094 0.014 0.000 1.073 4 V CA -0.438 61.869 62.300 0.013 0.000 0.956 4 V CB 2.261 34.092 31.823 0.013 0.000 1.023 4 V HN 0.837 nan 8.190 nan 0.000 0.435 5 T N 0.053 114.619 114.554 0.020 0.000 2.906 5 T HA 0.679 5.030 4.350 0.001 0.000 0.295 5 T C 0.726 175.443 174.700 0.028 0.000 1.075 5 T CA 0.036 62.150 62.100 0.022 0.000 1.005 5 T CB 2.063 70.947 68.868 0.027 0.000 1.136 5 T HN 0.869 nan 8.240 nan 0.000 0.498 6 A N 1.011 123.848 122.820 0.028 0.000 2.119 6 A HA 0.388 4.708 4.320 0.001 0.000 0.217 6 A C 2.470 180.078 177.584 0.040 0.000 1.153 6 A CA 1.402 53.457 52.037 0.031 0.000 0.692 6 A CB -1.336 17.681 19.000 0.028 0.000 0.799 6 A HN 1.341 nan 8.150 nan 0.000 0.458 7 A N -0.452 122.398 122.820 0.050 0.000 1.917 7 A HA -0.181 4.139 4.320 0.001 0.000 0.219 7 A C 2.304 179.918 177.584 0.050 0.000 1.182 7 A CA 2.505 54.579 52.037 0.063 0.000 0.633 7 A CB -1.323 17.725 19.000 0.080 0.000 0.819 7 A HN 0.416 nan 8.150 nan 0.000 0.448 8 T N 0.330 114.910 114.554 0.042 0.000 2.708 8 T HA -0.168 4.183 4.350 0.001 0.000 0.266 8 T C 2.385 177.103 174.700 0.031 0.000 1.037 8 T CA 2.264 64.385 62.100 0.036 0.000 1.146 8 T CB -0.467 68.420 68.868 0.031 0.000 0.865 8 T HN 0.840 nan 8.240 nan 0.000 0.435 9 S N 1.391 117.109 115.700 0.029 0.000 2.406 9 S HA -0.003 4.468 4.470 0.001 0.000 0.228 9 S C 2.046 176.662 174.600 0.026 0.000 1.020 9 S CA 0.632 58.848 58.200 0.027 0.000 0.965 9 S CB -0.610 62.605 63.200 0.025 0.000 0.798 9 S HN 0.291 nan 8.310 nan 0.000 0.488 10 L N 1.797 123.037 121.223 0.028 0.000 2.093 10 L HA 0.197 4.537 4.340 0.001 0.000 0.208 10 L C 2.662 179.543 176.870 0.018 0.000 1.085 10 L CA 1.626 56.479 54.840 0.022 0.000 0.755 10 L CB -0.817 41.258 42.059 0.026 0.000 0.904 10 L HN 0.269 nan 8.230 nan 0.000 0.435 11 R N -0.419 120.097 120.500 0.026 0.000 2.096 11 R HA -0.181 4.159 4.340 0.001 0.000 0.240 11 R C 2.419 178.734 176.300 0.025 0.000 1.139 11 R CA 2.029 58.145 56.100 0.026 0.000 0.952 11 R CB -0.173 30.148 30.300 0.034 0.000 0.854 11 R HN 0.438 nan 8.270 nan 0.000 0.436 12 R N -0.269 120.246 120.500 0.026 0.000 2.119 12 R HA 0.089 4.430 4.340 0.001 0.000 0.222 12 R C 2.107 178.422 176.300 0.025 0.000 1.088 12 R CA 1.101 57.217 56.100 0.026 0.000 0.984 12 R CB -0.800 29.515 30.300 0.025 0.000 0.884 12 R HN 0.233 nan 8.270 nan 0.000 0.447 13 A N 2.540 125.374 122.820 0.023 0.000 1.927 13 A HA -0.131 4.189 4.320 0.001 0.000 0.220 13 A C 2.420 180.017 177.584 0.022 0.000 1.185 13 A CA 1.531 53.582 52.037 0.024 0.000 0.639 13 A CB -0.659 18.353 19.000 0.019 0.000 0.820 13 A HN 0.264 nan 8.150 nan 0.000 0.451 14 L N -1.077 120.154 121.223 0.013 0.000 2.291 14 L HA -0.126 4.214 4.340 0.001 0.000 0.214 14 L C 2.342 179.224 176.870 0.021 0.000 1.120 14 L CA 1.256 56.100 54.840 0.006 0.000 0.799 14 L CB -0.429 41.620 42.059 -0.016 0.000 0.925 14 L HN 0.459 nan 8.230 nan 0.000 0.446 15 E N -0.520 119.696 120.200 0.028 0.000 2.230 15 E HA -0.076 4.274 4.350 0.001 0.000 0.192 15 E C 0.729 177.350 176.600 0.034 0.000 0.987 15 E CA -0.060 56.361 56.400 0.035 0.000 0.841 15 E CB -0.006 29.715 29.700 0.035 0.000 0.783 15 E HN 0.251 nan 8.360 nan 0.000 0.481 16 N N 2.146 120.866 118.700 0.033 0.000 2.431 16 N HA -0.009 4.732 4.740 0.001 0.000 0.265 16 N C -1.717 173.817 175.510 0.040 0.000 1.184 16 N CA -1.635 51.435 53.050 0.034 0.000 0.943 16 N CB 1.020 39.527 38.487 0.033 0.000 1.080 16 N HN -0.113 nan 8.380 nan 0.000 0.477 17 P HA -0.007 nan 4.420 nan 0.000 0.234 17 P C -0.278 177.054 177.300 0.053 0.000 1.167 17 P CA 0.789 63.915 63.100 0.043 0.000 0.763 17 P CB 0.561 32.281 31.700 0.034 0.000 0.835 18 D N -1.096 119.336 120.400 0.053 0.000 2.379 18 D HA 0.063 4.703 4.640 0.001 0.000 0.208 18 D C 0.350 176.702 176.300 0.086 0.000 1.065 18 D CA 0.388 54.422 54.000 0.057 0.000 0.848 18 D CB 0.154 40.978 40.800 0.040 0.000 0.949 18 D HN 0.049 nan 8.370 nan 0.000 0.509 19 S N 0.674 116.430 115.700 0.093 0.000 2.523 19 S HA 0.360 4.831 4.470 0.001 0.000 0.275 19 S C -0.472 174.243 174.600 0.192 0.000 1.281 19 S CA -0.456 57.814 58.200 0.117 0.000 1.050 19 S CB 0.799 64.042 63.200 0.072 0.000 0.937 19 S HN 0.091 nan 8.310 nan 0.000 0.492 20 F N 4.128 124.094 119.950 0.027 0.000 2.529 20 F HA 0.585 5.112 4.527 0.001 0.000 0.320 20 F C -1.106 174.716 175.800 0.037 0.000 1.118 20 F CA -1.153 56.865 58.000 0.030 0.000 0.915 20 F CB 0.805 39.829 39.000 0.040 0.000 1.161 20 F HN 0.324 nan 8.300 nan 0.000 0.445 21 I N 7.043 127.265 120.570 -0.581 0.000 2.354 21 I HA 0.369 4.540 4.170 0.001 0.000 0.292 21 I C -0.869 174.956 176.117 -0.487 0.000 0.989 21 I CA -0.865 60.220 61.300 -0.358 0.000 1.188 21 I CB 1.380 39.230 38.000 -0.251 0.000 1.342 21 I HN 0.254 nan 8.210 nan 0.000 0.457 22 V N 5.707 125.539 119.914 -0.138 0.000 2.350 22 V HA 0.604 4.725 4.120 0.001 0.000 0.285 22 V C 0.305 176.462 176.094 0.104 0.000 1.014 22 V CA -0.557 61.762 62.300 0.032 0.000 0.831 22 V CB 1.413 33.433 31.823 0.330 0.000 1.000 22 V HN 0.858 nan 8.190 nan 0.000 0.433 23 A N 8.076 130.890 122.820 -0.009 0.000 2.323 23 A HA 0.846 5.166 4.320 0.001 0.000 0.305 23 A C -2.710 174.900 177.584 0.044 0.000 1.275 23 A CA -1.654 50.391 52.037 0.014 0.000 0.804 23 A CB 1.119 20.127 19.000 0.014 0.000 1.152 23 A HN 0.542 nan 8.150 nan 0.000 0.487 24 P HA 0.272 nan 4.420 nan 0.000 0.278 24 P C 0.445 177.787 177.300 0.070 0.000 1.238 24 P CA 0.193 63.276 63.100 -0.028 0.000 0.794 24 P CB 1.232 32.657 31.700 -0.459 0.000 0.955 25 G N 1.154 110.057 108.800 0.171 0.000 2.380 25 G HA2 0.439 4.399 3.960 0.001 0.000 0.262 25 G HA3 0.439 4.399 3.960 0.001 0.000 0.262 25 G C -0.822 174.128 174.900 0.084 0.000 1.243 25 G CA -0.195 45.036 45.100 0.218 0.000 0.865 25 G HN 0.395 nan 8.290 nan 0.000 0.513 26 V N 3.022 122.947 119.914 0.019 0.000 2.709 26 V HA 0.432 4.553 4.120 0.001 0.000 0.308 26 V C -0.157 175.912 176.094 -0.042 0.000 1.062 26 V CA -0.589 61.680 62.300 -0.051 0.000 0.901 26 V CB 1.961 33.729 31.823 -0.092 0.000 1.003 26 V HN 0.883 nan 8.190 nan 0.000 0.425 27 Y N 1.697 121.930 120.300 -0.111 0.000 2.432 27 Y HA 0.557 5.108 4.550 0.001 0.000 0.252 27 Y C 0.148 175.989 175.900 -0.099 0.000 1.097 27 Y CA -0.342 57.686 58.100 -0.119 0.000 1.250 27 Y CB 0.409 38.797 38.460 -0.121 0.000 1.245 27 Y HN 0.609 nan 8.280 nan 0.000 0.522 28 D N -0.818 119.338 120.400 -0.406 0.000 2.825 28 D HA 0.311 4.952 4.640 0.001 0.000 0.327 28 D C 1.182 177.325 176.300 -0.261 0.000 1.277 28 D CA -0.315 53.523 54.000 -0.269 0.000 0.950 28 D CB 0.715 41.361 40.800 -0.257 0.000 1.438 28 D HN 0.012 nan 8.370 nan 0.000 0.526 29 G N -0.360 108.333 108.800 -0.178 0.000 2.403 29 G HA2 -0.089 3.872 3.960 0.001 0.000 0.216 29 G HA3 -0.089 3.872 3.960 0.001 0.000 0.216 29 G C 1.482 176.301 174.900 -0.135 0.000 1.154 29 G CA 0.343 45.362 45.100 -0.135 0.000 0.784 29 G HN 0.355 nan 8.290 nan 0.000 0.538 30 L N 1.466 122.597 121.223 -0.153 0.000 1.989 30 L HA -0.166 4.175 4.340 0.001 0.000 0.211 30 L C 3.354 180.123 176.870 -0.168 0.000 1.071 30 L CA 1.992 56.752 54.840 -0.133 0.000 0.749 30 L CB -0.303 41.682 42.059 -0.123 0.000 0.890 30 L HN 0.452 nan 8.230 nan 0.000 0.431 31 S N -0.539 114.978 115.700 -0.305 0.000 2.402 31 S HA -0.126 4.344 4.470 0.001 0.000 0.229 31 S C 2.048 176.546 174.600 -0.169 0.000 1.021 31 S CA 0.775 58.805 58.200 -0.285 0.000 0.974 31 S CB -0.453 62.424 63.200 -0.540 0.000 0.800 31 S HN 0.443 nan 8.310 nan 0.000 0.484 32 A N 3.144 125.863 122.820 -0.167 0.000 1.858 32 A HA -0.068 4.252 4.320 0.001 0.000 0.216 32 A C 2.418 179.971 177.584 -0.051 0.000 1.190 32 A CA 1.242 53.220 52.037 -0.099 0.000 0.617 32 A CB -0.567 18.370 19.000 -0.105 0.000 0.827 32 A HN 0.395 nan 8.150 nan 0.000 0.443 33 R N -0.356 120.113 120.500 -0.052 0.000 2.083 33 R HA -0.115 4.226 4.340 0.001 0.000 0.237 33 R C 2.137 178.436 176.300 -0.003 0.000 1.137 33 R CA 1.562 57.649 56.100 -0.021 0.000 0.951 33 R CB -1.352 28.936 30.300 -0.019 0.000 0.851 33 R HN 0.439 nan 8.270 nan 0.000 0.434 34 V N 1.304 121.209 119.914 -0.015 0.000 2.332 34 V HA -0.232 3.888 4.120 0.001 0.000 0.248 34 V C 2.572 178.696 176.094 0.050 0.000 1.055 34 V CA 1.917 64.223 62.300 0.011 0.000 1.038 34 V CB -0.889 30.933 31.823 -0.000 0.000 0.651 34 V HN 0.343 nan 8.190 nan 0.000 0.450 35 A N -0.429 122.416 122.820 0.041 0.000 1.929 35 A HA -0.089 4.231 4.320 0.001 0.000 0.216 35 A C 2.103 179.816 177.584 0.215 0.000 1.176 35 A CA 1.341 53.447 52.037 0.115 0.000 0.628 35 A CB -0.460 18.533 19.000 -0.010 0.000 0.816 35 A HN 0.383 nan 8.150 nan 0.000 0.444 36 L N 0.082 121.376 121.223 0.118 0.000 2.017 36 L HA -0.101 4.239 4.340 0.001 0.000 0.208 36 L C 2.711 179.635 176.870 0.089 0.000 1.073 36 L CA 2.128 57.032 54.840 0.107 0.000 0.745 36 L CB -1.306 40.785 42.059 0.053 0.000 0.894 36 L HN 0.326 nan 8.230 nan 0.000 0.432 37 S N -0.576 115.166 115.700 0.069 0.000 2.399 37 S HA -0.126 4.345 4.470 0.001 0.000 0.231 37 S C 2.004 176.634 174.600 0.051 0.000 1.022 37 S CA 0.952 59.181 58.200 0.048 0.000 0.983 37 S CB -0.254 62.968 63.200 0.036 0.000 0.803 37 S HN 0.511 nan 8.310 nan 0.000 0.480 38 A N 0.287 123.167 122.820 0.100 0.000 2.172 38 A HA 0.383 4.703 4.320 0.001 0.000 0.216 38 A C 1.642 179.191 177.584 -0.059 0.000 1.154 38 A CA 1.149 53.234 52.037 0.080 0.000 0.701 38 A CB -0.628 18.517 19.000 0.242 0.000 0.789 38 A HN 0.930 nan 8.150 nan 0.000 0.465 39 G N -2.658 106.119 108.800 -0.037 0.000 2.143 39 G HA2 -0.159 3.801 3.960 0.001 0.000 0.175 39 G HA3 -0.159 3.801 3.960 0.001 0.000 0.175 39 G C -0.133 174.661 174.900 -0.176 0.000 1.004 39 G CA -0.283 44.740 45.100 -0.128 0.000 0.671 39 G HN 0.257 nan 8.290 nan 0.000 0.512 40 F N 1.339 121.302 119.950 0.022 0.000 2.427 40 F HA 0.415 4.943 4.527 0.001 0.000 0.352 40 F C 1.139 176.956 175.800 0.028 0.000 1.100 40 F CA -0.389 57.631 58.000 0.032 0.000 1.191 40 F CB 1.136 40.161 39.000 0.042 0.000 1.128 40 F HN -0.068 nan 8.300 nan 0.000 0.533 41 D N 2.280 122.800 120.400 0.200 0.000 2.340 41 D HA 0.229 4.870 4.640 0.001 0.000 0.220 41 D C 0.242 176.610 176.300 0.114 0.000 1.039 41 D CA 0.454 54.525 54.000 0.119 0.000 0.866 41 D CB 0.374 41.221 40.800 0.078 0.000 0.913 41 D HN 0.438 nan 8.370 nan 0.000 0.523 42 A N -0.011 122.899 122.820 0.149 0.000 2.606 42 A HA 0.712 5.032 4.320 0.001 0.000 0.293 42 A C -1.455 176.183 177.584 0.091 0.000 1.082 42 A CA -0.600 51.494 52.037 0.094 0.000 0.685 42 A CB 1.261 20.296 19.000 0.058 0.000 1.284 42 A HN 0.054 nan 8.150 nan 0.000 0.408 43 L N 0.578 121.840 121.223 0.065 0.000 2.371 43 L HA 0.568 4.908 4.340 0.001 0.000 0.262 43 L C -1.352 175.580 176.870 0.103 0.000 1.006 43 L CA -0.783 54.088 54.840 0.052 0.000 0.818 43 L CB 2.293 44.361 42.059 0.014 0.000 1.354 43 L HN 0.793 nan 8.230 nan 0.000 0.415 44 Y N 2.880 123.166 120.300 -0.023 0.000 2.328 44 Y HA 0.478 5.028 4.550 0.001 0.000 0.333 44 Y C -0.457 175.451 175.900 0.014 0.000 0.958 44 Y CA -1.036 57.064 58.100 0.001 0.000 1.167 44 Y CB 1.643 40.102 38.460 -0.000 0.000 1.151 44 Y HN 0.527 nan 8.280 nan 0.000 0.470 45 M N 7.351 126.548 119.600 -0.672 0.000 2.094 45 M HA 0.174 4.654 4.480 0.001 0.000 0.348 45 M C -0.189 175.564 176.300 -0.912 0.000 1.267 45 M CA -0.183 54.776 55.300 -0.568 0.000 1.125 45 M CB 0.284 32.704 32.600 -0.300 0.000 1.527 45 M HN 0.869 nan 8.290 nan 0.000 0.447 46 T N 3.107 117.277 114.554 -0.640 0.000 2.888 46 T HA 0.255 4.605 4.350 0.001 0.000 0.301 46 T C 1.245 175.887 174.700 -0.096 0.000 1.001 46 T CA 0.369 62.303 62.100 -0.278 0.000 1.147 46 T CB 0.904 69.774 68.868 0.004 0.000 0.931 46 T HN 0.872 nan 8.240 nan 0.000 0.541 47 G N 3.304 112.118 108.800 0.023 0.000 2.421 47 G HA2 0.080 4.040 3.960 0.001 0.000 0.217 47 G HA3 0.080 4.040 3.960 0.001 0.000 0.217 47 G C 1.790 176.733 174.900 0.071 0.000 1.143 47 G CA 0.680 45.822 45.100 0.071 0.000 0.784 47 G HN 0.996 nan 8.290 nan 0.000 0.541 48 A N 1.153 124.021 122.820 0.079 0.000 1.873 48 A HA 0.030 4.351 4.320 0.001 0.000 0.218 48 A C 2.708 180.263 177.584 -0.049 0.000 1.193 48 A CA 2.388 54.451 52.037 0.043 0.000 0.629 48 A CB -1.233 17.814 19.000 0.078 0.000 0.826 48 A HN 0.544 nan 8.150 nan 0.000 0.447 49 G N -1.622 107.103 108.800 -0.125 0.000 2.418 49 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 49 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 49 G C 1.574 176.433 174.900 -0.068 0.000 1.158 49 G CA 1.659 46.636 45.100 -0.204 0.000 0.771 49 G HN 0.448 nan 8.290 nan 0.000 0.545 50 T N 1.872 116.433 114.554 0.012 0.000 2.652 50 T HA -0.079 4.271 4.350 0.001 0.000 0.267 50 T C 2.832 177.558 174.700 0.044 0.000 1.039 50 T CA 1.761 63.882 62.100 0.035 0.000 1.153 50 T CB -0.532 68.350 68.868 0.022 0.000 0.863 50 T HN 0.387 nan 8.240 nan 0.000 0.428 51 A N 1.567 124.431 122.820 0.073 0.000 1.903 51 A HA -0.034 4.286 4.320 0.001 0.000 0.219 51 A C 2.642 180.278 177.584 0.087 0.000 1.191 51 A CA 2.269 54.380 52.037 0.123 0.000 0.638 51 A CB -1.213 17.845 19.000 0.096 0.000 0.823 51 A HN 0.553 nan 8.150 nan 0.000 0.451 52 A N -1.589 121.232 122.820 0.002 0.000 1.930 52 A HA -0.004 4.316 4.320 0.001 0.000 0.217 52 A C 2.468 180.030 177.584 -0.037 0.000 1.175 52 A CA 2.116 54.131 52.037 -0.037 0.000 0.627 52 A CB -0.754 18.170 19.000 -0.128 0.000 0.815 52 A HN 0.532 nan 8.150 nan 0.000 0.443 53 S N -0.915 114.761 115.700 -0.039 0.000 2.341 53 S HA -0.094 4.376 4.470 0.001 0.000 0.216 53 S C 2.048 176.642 174.600 -0.011 0.000 1.034 53 S CA 1.430 59.642 58.200 0.021 0.000 0.964 53 S CB -0.558 62.747 63.200 0.176 0.000 0.882 53 S HN 0.845 nan 8.310 nan 0.000 0.469 54 V N 0.807 120.680 119.914 -0.069 0.000 2.626 54 V HA -0.016 4.104 4.120 0.001 0.000 0.252 54 V C 1.456 177.349 176.094 -0.335 0.000 1.067 54 V CA 1.995 64.156 62.300 -0.230 0.000 1.081 54 V CB -0.581 31.046 31.823 -0.326 0.000 0.686 54 V HN 0.659 nan 8.190 nan 0.000 0.468 55 H N -0.438 118.636 119.070 0.006 0.000 3.241 55 H HA 0.352 4.908 4.556 0.001 0.000 0.260 55 H C 1.772 177.102 175.328 0.003 0.000 1.084 55 H CA 0.426 56.477 56.048 0.005 0.000 1.203 55 H CB 0.733 30.499 29.762 0.008 0.000 1.524 55 H HN 0.549 nan 8.280 nan 0.000 0.521 56 G N 1.927 110.781 108.800 0.089 0.000 2.273 56 G HA2 -0.288 3.673 3.960 0.001 0.000 0.280 56 G HA3 -0.288 3.673 3.960 0.001 0.000 0.280 56 G C 0.080 175.012 174.900 0.054 0.000 1.047 56 G CA 0.792 45.923 45.100 0.052 0.000 0.869 56 G HN 0.400 nan 8.290 nan 0.000 0.502 57 Q N -1.007 118.832 119.800 0.066 0.000 2.423 57 Q HA 0.798 5.139 4.340 0.001 0.000 0.278 57 Q C 0.263 176.289 176.000 0.043 0.000 1.097 57 Q CA 0.183 56.016 55.803 0.050 0.000 0.809 57 Q CB 1.672 30.442 28.738 0.052 0.000 1.391 57 Q HN 1.063 nan 8.270 nan 0.000 0.428 58 A N 1.149 123.992 122.820 0.037 0.000 2.346 58 A HA 0.192 4.513 4.320 0.001 0.000 0.252 58 A C -0.330 177.285 177.584 0.051 0.000 1.089 58 A CA -0.078 51.986 52.037 0.046 0.000 0.797 58 A CB 0.067 19.094 19.000 0.045 0.000 1.047 58 A HN 0.762 nan 8.150 nan 0.000 0.494 59 D N 0.523 120.962 120.400 0.065 0.000 2.489 59 D HA 0.238 4.878 4.640 0.001 0.000 0.237 59 D C 0.090 176.426 176.300 0.060 0.000 1.212 59 D CA 0.581 54.625 54.000 0.073 0.000 1.058 59 D CB -0.570 40.288 40.800 0.096 0.000 1.098 59 D HN 0.382 nan 8.370 nan 0.000 0.509 60 L N 1.304 122.555 121.223 0.047 0.000 3.122 60 L HA 0.305 4.645 4.340 0.001 0.000 0.274 60 L C 1.399 178.288 176.870 0.031 0.000 1.222 60 L CA -0.237 54.623 54.840 0.033 0.000 1.028 60 L CB 0.425 42.497 42.059 0.021 0.000 1.386 60 L HN 0.500 nan 8.230 nan 0.000 0.578 61 G N 0.711 109.540 108.800 0.048 0.000 2.221 61 G HA2 -0.258 3.703 3.960 0.001 0.000 0.265 61 G HA3 -0.258 3.703 3.960 0.001 0.000 0.265 61 G C 0.639 175.565 174.900 0.043 0.000 1.041 61 G CA 0.190 45.324 45.100 0.057 0.000 0.807 61 G HN 0.267 nan 8.290 nan 0.000 0.502 62 I N -0.349 120.229 120.570 0.014 0.000 3.783 62 I HA 0.121 4.291 4.170 0.001 0.000 0.310 62 I C 1.420 177.471 176.117 -0.110 0.000 1.274 62 I CA -0.019 61.239 61.300 -0.071 0.000 1.294 62 I CB -0.398 37.523 38.000 -0.131 0.000 1.051 62 I HN 0.294 nan 8.210 nan 0.000 0.435 63 C N 1.587 120.906 119.300 0.032 0.000 2.435 63 C HA 0.392 4.852 4.460 0.001 0.000 0.375 63 C C 1.261 176.316 174.990 0.109 0.000 1.281 63 C CA -0.011 59.076 59.018 0.115 0.000 1.963 63 C CB 0.952 28.802 27.740 0.185 0.000 2.490 63 C HN 0.285 nan 8.230 nan 0.000 0.557 64 T N 1.569 116.142 114.554 0.031 0.000 2.927 64 T HA 0.239 4.589 4.350 0.001 0.000 0.281 64 T C 1.061 175.535 174.700 -0.376 0.000 0.998 64 T CA -0.512 61.533 62.100 -0.091 0.000 1.019 64 T CB 0.796 69.644 68.868 -0.034 0.000 1.061 64 T HN 0.609 nan 8.240 nan 0.000 0.518 65 L N 3.296 124.135 121.223 -0.640 0.000 2.131 65 L HA -0.050 4.290 4.340 0.001 0.000 0.210 65 L C 1.792 178.477 176.870 -0.308 0.000 1.092 65 L CA 1.992 56.364 54.840 -0.781 0.000 0.759 65 L CB -0.921 40.839 42.059 -0.498 0.000 0.903 65 L HN 0.568 nan 8.230 nan 0.000 0.435 66 N N 0.153 118.743 118.700 -0.184 0.000 2.104 66 N HA -0.180 4.561 4.740 0.001 0.000 0.190 66 N C 1.472 176.928 175.510 -0.090 0.000 1.024 66 N CA 1.681 54.670 53.050 -0.101 0.000 0.853 66 N CB -0.388 38.063 38.487 -0.059 0.000 1.008 66 N HN 0.456 nan 8.380 nan 0.000 0.424 67 D N -0.175 120.181 120.400 -0.074 0.000 2.123 67 D HA -0.042 4.598 4.640 0.001 0.000 0.200 67 D C 1.867 178.128 176.300 -0.065 0.000 0.976 67 D CA 0.828 54.803 54.000 -0.041 0.000 0.831 67 D CB -0.088 40.752 40.800 0.066 0.000 0.974 67 D HN 0.193 nan 8.370 nan 0.000 0.469 68 M N 0.289 119.844 119.600 -0.075 0.000 2.156 68 M HA -0.046 4.434 4.480 0.001 0.000 0.264 68 M C 2.135 178.375 176.300 -0.101 0.000 1.067 68 M CA 0.778 56.056 55.300 -0.037 0.000 1.131 68 M CB -0.721 31.910 32.600 0.052 0.000 1.368 68 M HN -0.027 nan 8.290 nan 0.000 0.416 69 R N 0.833 121.277 120.500 -0.093 0.000 2.092 69 R HA -0.047 4.294 4.340 0.001 0.000 0.231 69 R C 1.926 178.111 176.300 -0.191 0.000 1.119 69 R CA 1.648 57.648 56.100 -0.165 0.000 0.970 69 R CB -0.421 29.863 30.300 -0.027 0.000 0.864 69 R HN 0.317 nan 8.270 nan 0.000 0.440 70 A N 1.182 123.922 122.820 -0.132 0.000 1.877 70 A HA -0.206 4.114 4.320 0.001 0.000 0.216 70 A C 2.022 179.525 177.584 -0.135 0.000 1.186 70 A CA 1.786 53.752 52.037 -0.119 0.000 0.620 70 A CB -0.728 18.217 19.000 -0.093 0.000 0.822 70 A HN 0.430 nan 8.150 nan 0.000 0.443 71 N N -0.010 118.608 118.700 -0.136 0.000 2.188 71 N HA -0.033 4.707 4.740 0.001 0.000 0.184 71 N C 1.740 177.147 175.510 -0.170 0.000 1.018 71 N CA 1.627 54.597 53.050 -0.133 0.000 0.858 71 N CB -0.370 38.053 38.487 -0.107 0.000 0.989 71 N HN 0.369 nan 8.380 nan 0.000 0.426 72 A N 0.379 123.055 122.820 -0.241 0.000 1.933 72 A HA -0.141 4.180 4.320 0.001 0.000 0.218 72 A C 2.134 179.552 177.584 -0.276 0.000 1.175 72 A CA 1.565 53.408 52.037 -0.323 0.000 0.628 72 A CB -0.678 17.965 19.000 -0.595 0.000 0.814 72 A HN 0.499 nan 8.150 nan 0.000 0.444 73 E N -0.891 119.158 120.200 -0.252 0.000 2.051 73 E HA -0.216 4.135 4.350 0.001 0.000 0.192 73 E C 2.074 178.600 176.600 -0.123 0.000 0.991 73 E CA 1.359 57.657 56.400 -0.170 0.000 0.799 73 E CB -0.215 29.402 29.700 -0.138 0.000 0.748 73 E HN 0.535 nan 8.360 nan 0.000 0.449 74 M N 0.848 120.378 119.600 -0.117 0.000 2.073 74 M HA -0.213 4.268 4.480 0.001 0.000 0.258 74 M C 2.091 178.336 176.300 -0.092 0.000 1.070 74 M CA 1.657 56.900 55.300 -0.096 0.000 1.103 74 M CB -0.462 32.081 32.600 -0.095 0.000 1.321 74 M HN 0.226 nan 8.290 nan 0.000 0.405 75 I N -0.440 120.066 120.570 -0.108 0.000 2.315 75 I HA -0.247 3.923 4.170 0.001 0.000 0.248 75 I C 2.264 178.335 176.117 -0.077 0.000 1.117 75 I CA 1.004 62.246 61.300 -0.098 0.000 1.404 75 I CB -0.397 37.534 38.000 -0.116 0.000 1.071 75 I HN 0.268 nan 8.210 nan 0.000 0.419 76 S N 0.804 116.452 115.700 -0.086 0.000 2.400 76 S HA -0.117 4.354 4.470 0.001 0.000 0.232 76 S C 1.536 176.108 174.600 -0.047 0.000 1.025 76 S CA 1.173 59.334 58.200 -0.063 0.000 0.993 76 S CB -0.235 62.917 63.200 -0.080 0.000 0.808 76 S HN 0.473 nan 8.310 nan 0.000 0.478 77 N N 0.484 119.152 118.700 -0.054 0.000 2.236 77 N HA 0.276 5.016 4.740 0.001 0.000 0.196 77 N C 1.280 176.768 175.510 -0.037 0.000 1.114 77 N CA 0.034 53.059 53.050 -0.042 0.000 0.859 77 N CB 0.099 38.560 38.487 -0.045 0.000 0.982 77 N HN 0.348 nan 8.380 nan 0.000 0.493 78 I N 0.202 120.748 120.570 -0.040 0.000 2.151 78 I HA -0.204 3.966 4.170 0.001 0.000 0.243 78 I C 0.967 177.072 176.117 -0.019 0.000 1.080 78 I CA 1.226 62.507 61.300 -0.032 0.000 1.339 78 I CB 0.022 38.000 38.000 -0.037 0.000 1.039 78 I HN -0.027 nan 8.210 nan 0.000 0.409 79 S N 0.289 115.981 115.700 -0.015 0.000 2.383 79 S HA 0.317 4.787 4.470 0.001 0.000 0.196 79 S C -1.750 172.849 174.600 -0.003 0.000 1.364 79 S CA -1.387 56.811 58.200 -0.004 0.000 1.212 79 S CB 0.775 63.979 63.200 0.006 0.000 1.171 79 S HN -0.088 nan 8.310 nan 0.000 0.456 80 P HA -0.102 nan 4.420 nan 0.000 0.219 80 P C 1.350 178.653 177.300 0.005 0.000 1.146 80 P CA 1.106 64.203 63.100 -0.004 0.000 0.808 80 P CB -0.098 31.599 31.700 -0.005 0.000 0.779 81 S N -2.314 113.391 115.700 0.009 0.000 2.527 81 S HA 0.030 4.501 4.470 0.001 0.000 0.222 81 S C 0.884 175.496 174.600 0.020 0.000 0.985 81 S CA 0.096 58.305 58.200 0.014 0.000 0.921 81 S CB -1.201 62.007 63.200 0.013 0.000 0.772 81 S HN 0.022 nan 8.310 nan 0.000 0.529 82 T N 4.900 119.466 114.554 0.021 0.000 2.743 82 T HA 0.436 4.787 4.350 0.001 0.000 0.293 82 T C -2.828 171.890 174.700 0.029 0.000 0.945 82 T CA -1.321 60.797 62.100 0.030 0.000 1.030 82 T CB 1.176 70.066 68.868 0.037 0.000 0.912 82 T HN 0.122 nan 8.240 nan 0.000 0.483 83 P HA 0.161 nan 4.420 nan 0.000 0.264 83 P C -0.923 176.402 177.300 0.040 0.000 1.193 83 P CA -0.166 62.956 63.100 0.037 0.000 0.763 83 P CB 0.409 32.131 31.700 0.037 0.000 0.810 84 V N 6.015 125.952 119.914 0.038 0.000 2.409 84 V HA 0.344 4.464 4.120 0.001 0.000 0.291 84 V C 0.323 176.462 176.094 0.074 0.000 1.020 84 V CA -0.500 61.821 62.300 0.036 0.000 0.848 84 V CB 1.447 33.263 31.823 -0.011 0.000 0.990 84 V HN 0.379 nan 8.190 nan 0.000 0.430 85 I N 4.402 125.044 120.570 0.120 0.000 2.315 85 I HA 0.663 4.834 4.170 0.001 0.000 0.291 85 I C 0.464 176.687 176.117 0.177 0.000 1.006 85 I CA -0.117 61.306 61.300 0.204 0.000 1.265 85 I CB 1.460 39.624 38.000 0.274 0.000 1.387 85 I HN 0.679 nan 8.210 nan 0.000 0.475 86 A N 4.786 127.703 122.820 0.162 0.000 2.318 86 A HA 0.385 4.706 4.320 0.001 0.000 0.317 86 A C -0.527 177.062 177.584 0.009 0.000 1.159 86 A CA -0.661 51.401 52.037 0.041 0.000 0.799 86 A CB 0.861 19.903 19.000 0.070 0.000 1.194 86 A HN 0.675 nan 8.150 nan 0.000 0.479 87 D N 1.930 122.210 120.400 -0.200 0.000 2.583 87 D HA 0.220 4.860 4.640 0.001 0.000 0.232 87 D C 0.725 177.077 176.300 0.087 0.000 1.128 87 D CA 1.466 55.303 54.000 -0.272 0.000 0.859 87 D CB 0.655 41.453 40.800 -0.002 0.000 1.169 87 D HN 0.612 nan 8.370 nan 0.000 0.481 88 A N 3.770 126.654 122.820 0.107 0.000 2.594 88 A HA 0.214 4.535 4.320 0.001 0.000 0.292 88 A C 0.820 178.405 177.584 0.003 0.000 1.026 88 A CA -0.029 52.127 52.037 0.198 0.000 0.983 88 A CB 0.199 19.243 19.000 0.073 0.000 1.233 88 A HN 0.667 nan 8.150 nan 0.000 0.519 89 D N 0.027 120.451 120.400 0.040 0.000 3.927 89 D HA -0.252 4.389 4.640 0.001 0.000 0.142 89 D C 1.272 177.499 176.300 -0.122 0.000 0.830 89 D CA 2.958 56.919 54.000 -0.065 0.000 1.091 89 D CB -1.049 39.643 40.800 -0.180 0.000 0.495 89 D HN 0.719 nan 8.370 nan 0.000 0.489 90 T N -1.551 112.834 114.554 -0.281 0.000 3.163 90 T HA 0.454 4.805 4.350 0.001 0.000 0.252 90 T C 1.321 175.891 174.700 -0.216 0.000 1.056 90 T CA 1.109 63.102 62.100 -0.179 0.000 0.947 90 T CB 0.305 69.101 68.868 -0.119 0.000 1.016 90 T HN 1.128 nan 8.240 nan 0.000 0.554 91 G N 1.391 109.959 108.800 -0.386 0.000 2.148 91 G HA2 -0.337 3.624 3.960 0.001 0.000 0.254 91 G HA3 -0.337 3.624 3.960 0.001 0.000 0.254 91 G C 0.383 175.194 174.900 -0.148 0.000 0.981 91 G CA 0.049 45.022 45.100 -0.212 0.000 0.670 91 G HN 0.765 nan 8.290 nan 0.000 0.528 92 Y N -2.179 118.126 120.300 0.008 0.000 3.929 92 Y HA -0.009 4.542 4.550 0.000 0.000 0.225 92 Y C 1.684 177.587 175.900 0.005 0.000 1.200 92 Y CA 1.768 59.871 58.100 0.005 0.000 1.791 92 Y CB -1.494 36.963 38.460 -0.005 0.000 1.561 92 Y HN 2.016 nan 8.280 nan 0.000 0.657 93 G N -1.636 107.186 108.800 0.037 0.000 2.278 93 G HA2 0.440 4.400 3.960 0.001 0.000 0.265 93 G HA3 0.440 4.400 3.960 0.001 0.000 0.265 93 G C 0.117 175.031 174.900 0.022 0.000 1.329 93 G CA -0.261 44.863 45.100 0.039 0.000 1.017 93 G HN 0.795 nan 8.290 nan 0.000 0.472 94 G N -0.398 108.416 108.800 0.024 0.000 2.535 94 G HA2 0.548 4.509 3.960 0.001 0.000 0.282 94 G HA3 0.548 4.509 3.960 0.001 0.000 0.282 94 G C -0.923 173.988 174.900 0.018 0.000 1.350 94 G CA -0.033 45.078 45.100 0.018 0.000 1.039 94 G HN 0.478 nan 8.290 nan 0.000 0.509 95 P HA -0.122 nan 4.420 nan 0.000 0.217 95 P C 1.976 179.285 177.300 0.015 0.000 1.148 95 P CA 0.563 63.671 63.100 0.013 0.000 0.828 95 P CB 0.141 31.846 31.700 0.007 0.000 0.783 96 I N -1.644 118.935 120.570 0.015 0.000 2.127 96 I HA -0.225 3.945 4.170 0.001 0.000 0.241 96 I C 2.184 178.312 176.117 0.019 0.000 1.075 96 I CA 1.814 63.123 61.300 0.015 0.000 1.334 96 I CB -1.418 36.591 38.000 0.014 0.000 1.040 96 I HN 0.019 nan 8.210 nan 0.000 0.405 97 M N -0.055 119.562 119.600 0.028 0.000 2.077 97 M HA -0.104 4.376 4.480 0.001 0.000 0.261 97 M C 2.513 178.835 176.300 0.036 0.000 1.070 97 M CA 1.217 56.542 55.300 0.042 0.000 1.125 97 M CB -1.281 31.361 32.600 0.070 0.000 1.339 97 M HN 0.039 nan 8.290 nan 0.000 0.409 98 V N 0.785 120.717 119.914 0.030 0.000 2.428 98 V HA -0.319 3.802 4.120 0.001 0.000 0.255 98 V C 2.654 178.753 176.094 0.009 0.000 1.080 98 V CA 1.987 64.301 62.300 0.023 0.000 1.083 98 V CB -1.572 30.271 31.823 0.034 0.000 0.665 98 V HN 0.508 nan 8.190 nan 0.000 0.461 99 A N 0.438 123.265 122.820 0.011 0.000 1.854 99 A HA -0.147 4.173 4.320 0.001 0.000 0.214 99 A C 2.364 179.941 177.584 -0.012 0.000 1.192 99 A CA 1.433 53.475 52.037 0.008 0.000 0.611 99 A CB -0.436 18.572 19.000 0.013 0.000 0.832 99 A HN 0.536 nan 8.150 nan 0.000 0.442 100 R N -0.397 120.097 120.500 -0.011 0.000 2.096 100 R HA -0.146 4.195 4.340 0.001 0.000 0.240 100 R C 2.123 178.391 176.300 -0.053 0.000 1.139 100 R CA 1.936 58.024 56.100 -0.020 0.000 0.952 100 R CB -1.636 28.660 30.300 -0.007 0.000 0.854 100 R HN 0.471 nan 8.270 nan 0.000 0.436 101 T N 1.153 115.656 114.554 -0.085 0.000 2.665 101 T HA -0.155 4.195 4.350 0.001 0.000 0.268 101 T C 1.964 176.412 174.700 -0.421 0.000 1.035 101 T CA 2.262 64.222 62.100 -0.232 0.000 1.151 101 T CB -0.429 68.298 68.868 -0.235 0.000 0.862 101 T HN 0.418 nan 8.240 nan 0.000 0.438 102 T N 2.002 116.347 114.554 -0.348 0.000 2.746 102 T HA -0.086 4.265 4.350 0.001 0.000 0.267 102 T C 1.980 176.619 174.700 -0.102 0.000 1.039 102 T CA 1.337 63.262 62.100 -0.291 0.000 1.142 102 T CB -0.285 68.588 68.868 0.008 0.000 0.866 102 T HN 0.558 nan 8.240 nan 0.000 0.444 103 E N 1.062 121.234 120.200 -0.048 0.000 2.072 103 E HA -0.087 4.263 4.350 0.001 0.000 0.190 103 E C 2.552 179.158 176.600 0.011 0.000 0.982 103 E CA 0.776 57.176 56.400 -0.001 0.000 0.803 103 E CB -0.113 29.588 29.700 0.003 0.000 0.755 103 E HN 0.514 nan 8.360 nan 0.000 0.453 104 Q N -0.310 119.495 119.800 0.008 0.000 2.079 104 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 104 Q C 1.841 177.901 176.000 0.100 0.000 0.974 104 Q CA 1.159 56.987 55.803 0.041 0.000 0.840 104 Q CB -0.095 28.668 28.738 0.042 0.000 0.898 104 Q HN 0.332 nan 8.270 nan 0.000 0.430 105 Y N 0.702 120.911 120.300 -0.152 0.000 2.181 105 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 105 Y C 2.652 178.513 175.900 -0.064 0.000 1.146 105 Y CA 0.993 59.006 58.100 -0.144 0.000 1.164 105 Y CB -0.557 37.740 38.460 -0.272 0.000 0.982 105 Y HN 0.040 nan 8.280 nan 0.000 0.515 106 S N 0.055 115.827 115.700 0.119 0.000 2.354 106 S HA -0.226 4.244 4.470 0.001 0.000 0.219 106 S C 2.048 176.677 174.600 0.049 0.000 1.035 106 S CA 1.474 59.727 58.200 0.089 0.000 1.037 106 S CB -0.391 62.856 63.200 0.079 0.000 0.956 106 S HN 0.413 nan 8.310 nan 0.000 0.428 107 R N 1.148 121.668 120.500 0.033 0.000 2.154 107 R HA -0.058 4.283 4.340 0.001 0.000 0.248 107 R C 2.324 178.622 176.300 -0.003 0.000 1.155 107 R CA 1.474 57.581 56.100 0.013 0.000 0.979 107 R CB -0.592 29.712 30.300 0.006 0.000 0.869 107 R HN 0.263 nan 8.270 nan 0.000 0.452 108 S N -0.836 114.856 115.700 -0.014 0.000 2.515 108 S HA 0.028 4.498 4.470 0.001 0.000 0.231 108 S C 1.308 175.878 174.600 -0.051 0.000 0.987 108 S CA 0.896 59.064 58.200 -0.053 0.000 0.936 108 S CB 0.414 63.545 63.200 -0.116 0.000 0.766 108 S HN 0.716 nan 8.310 nan 0.000 0.528 109 G N 0.595 109.385 108.800 -0.017 0.000 2.157 109 G HA2 -0.233 3.728 3.960 0.001 0.000 0.248 109 G HA3 -0.233 3.728 3.960 0.001 0.000 0.248 109 G C 0.114 175.015 174.900 0.002 0.000 0.979 109 G CA 0.021 45.117 45.100 -0.006 0.000 0.650 109 G HN 0.396 nan 8.290 nan 0.000 0.529 110 V N 1.003 120.919 119.914 0.004 0.000 2.555 110 V HA 0.506 4.627 4.120 0.001 0.000 0.286 110 V C 1.700 177.858 176.094 0.106 0.000 1.044 110 V CA 0.789 63.100 62.300 0.018 0.000 1.026 110 V CB 1.125 32.931 31.823 -0.027 0.000 0.981 110 V HN 0.775 nan 8.190 nan 0.000 0.480 111 A N 4.346 127.224 122.820 0.098 0.000 1.930 111 A HA 0.563 4.883 4.320 0.001 0.000 0.215 111 A C 1.058 178.735 177.584 0.155 0.000 1.176 111 A CA 1.222 53.322 52.037 0.106 0.000 0.632 111 A CB 0.011 19.054 19.000 0.071 0.000 0.819 111 A HN 1.236 nan 8.150 nan 0.000 0.445 112 A N -1.423 121.519 122.820 0.203 0.000 2.594 112 A HA 0.685 5.005 4.320 0.001 0.000 0.295 112 A C -0.845 176.953 177.584 0.357 0.000 1.071 112 A CA -0.419 51.746 52.037 0.214 0.000 0.685 112 A CB 0.662 19.729 19.000 0.111 0.000 1.285 112 A HN 1.192 nan 8.150 nan 0.000 0.405 113 F N -0.710 119.332 119.950 0.154 0.000 2.645 113 F HA 0.842 5.370 4.527 0.001 0.000 0.310 113 F C -0.766 175.125 175.800 0.152 0.000 1.102 113 F CA -0.925 57.163 58.000 0.146 0.000 0.952 113 F CB 1.242 40.328 39.000 0.144 0.000 1.326 113 F HN 0.849 nan 8.300 nan 0.000 0.456 114 H N 0.759 119.989 119.070 0.267 0.000 2.495 114 H HA 0.768 5.324 4.556 0.001 0.000 0.348 114 H C -1.602 173.812 175.328 0.143 0.000 1.113 114 H CA -1.490 54.623 56.048 0.108 0.000 1.195 114 H CB 1.650 31.541 29.762 0.214 0.000 1.521 114 H HN 0.859 nan 8.280 nan 0.000 0.509 115 I N 3.100 123.803 120.570 0.222 0.000 2.474 115 I HA 0.263 4.433 4.170 0.001 0.000 0.294 115 I C -0.091 176.141 176.117 0.191 0.000 1.005 115 I CA -0.773 60.639 61.300 0.187 0.000 1.113 115 I CB 1.803 39.884 38.000 0.135 0.000 1.289 115 I HN 0.855 nan 8.210 nan 0.000 0.436 116 E N 4.391 124.674 120.200 0.139 0.000 2.355 116 E HA 0.308 4.658 4.350 0.001 0.000 0.261 116 E C -1.053 175.552 176.600 0.007 0.000 0.943 116 E CA -0.633 55.783 56.400 0.027 0.000 0.806 116 E CB 1.810 31.440 29.700 -0.117 0.000 1.286 116 E HN 0.581 nan 8.360 nan 0.000 0.424 117 D N 0.094 120.299 120.400 -0.325 0.000 2.368 117 D HA 0.018 4.658 4.640 0.001 0.000 0.218 117 D C -0.045 176.124 176.300 -0.220 0.000 1.112 117 D CA -0.154 53.586 54.000 -0.433 0.000 0.834 117 D CB 0.062 40.236 40.800 -1.044 0.000 0.953 117 D HN 0.319 nan 8.370 nan 0.000 0.505 118 Q N 0.544 120.259 119.800 -0.142 0.000 2.443 118 Q HA 0.285 4.625 4.340 0.001 0.000 0.232 118 Q C 0.479 176.450 176.000 -0.049 0.000 1.026 118 Q CA -0.701 55.051 55.803 -0.085 0.000 0.924 118 Q CB 1.877 30.576 28.738 -0.065 0.000 1.256 118 Q HN 0.216 nan 8.270 nan 0.000 0.519 119 V N -0.715 119.181 119.914 -0.030 0.000 2.715 119 V HA -0.054 4.066 4.120 0.001 0.000 0.299 119 V C 1.206 177.290 176.094 -0.018 0.000 1.054 119 V CA -0.178 62.113 62.300 -0.015 0.000 1.077 119 V CB 1.012 32.832 31.823 -0.005 0.000 0.972 119 V HN 0.901 nan 8.190 nan 0.000 0.484 120 Q N 2.349 122.140 119.800 -0.016 0.000 2.002 120 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 120 Q C 1.204 177.203 176.000 -0.002 0.000 0.988 120 Q CA 2.133 57.925 55.803 -0.019 0.000 0.843 120 Q CB -0.023 28.710 28.738 -0.009 0.000 0.908 120 Q HN 1.024 nan 8.270 nan 0.000 0.420 121 T N 0.964 115.521 114.554 0.005 0.000 2.809 121 T HA 0.293 4.644 4.350 0.001 0.000 0.296 121 T C -0.727 173.977 174.700 0.006 0.000 1.015 121 T CA -0.911 61.195 62.100 0.009 0.000 0.954 121 T CB 1.082 69.958 68.868 0.012 0.000 0.950 121 T HN 0.014 nan 8.240 nan 0.000 0.450 122 K N 2.408 122.811 120.400 0.006 0.000 2.138 122 K HA 0.747 5.068 4.320 0.001 0.000 0.251 122 K C 0.770 177.373 176.600 0.005 0.000 1.015 122 K CA -0.462 55.828 56.287 0.005 0.000 0.917 122 K CB 1.024 33.528 32.500 0.005 0.000 1.021 122 K HN 0.842 nan 8.250 nan 0.000 0.485 131 I N 4.182 124.754 120.570 0.003 0.000 2.466 131 I HA 0.428 4.598 4.170 0.001 0.000 0.289 131 I C -0.137 175.982 176.117 0.004 0.000 1.026 131 I CA -0.666 60.641 61.300 0.011 0.000 1.078 131 I CB 1.576 39.580 38.000 0.006 0.000 1.249 131 I HN 0.516 nan 8.210 nan 0.000 0.429 132 L N 5.498 126.736 121.223 0.024 0.000 2.335 132 L HA 0.692 5.033 4.340 0.001 0.000 0.268 132 L C 0.037 176.902 176.870 -0.009 0.000 1.016 132 L CA -1.066 53.763 54.840 -0.019 0.000 0.805 132 L CB 1.952 43.975 42.059 -0.061 0.000 1.311 132 L HN 0.250 nan 8.230 nan 0.000 0.456 133 V N -0.302 119.588 119.914 -0.039 0.000 3.193 133 V HA 0.267 4.388 4.120 0.001 0.000 0.320 133 V C -0.769 175.319 176.094 -0.010 0.000 1.112 133 V CA -0.441 61.856 62.300 -0.006 0.000 1.026 133 V CB 2.202 34.030 31.823 0.009 0.000 1.128 133 V HN 0.973 nan 8.190 nan 0.000 0.452 134 D N 0.682 121.092 120.400 0.017 0.000 2.384 134 D HA 0.141 4.781 4.640 0.001 0.000 0.244 134 D C 0.852 177.171 176.300 0.031 0.000 1.251 134 D CA 0.295 54.306 54.000 0.018 0.000 0.961 134 D CB 0.459 41.276 40.800 0.028 0.000 1.116 134 D HN 0.467 nan 8.370 nan 0.000 0.484 135 T N -0.736 113.835 114.554 0.029 0.000 2.821 135 T HA -0.116 4.234 4.350 0.001 0.000 0.267 135 T C 0.934 175.688 174.700 0.091 0.000 1.046 135 T CA 1.273 63.421 62.100 0.079 0.000 1.139 135 T CB -0.344 68.549 68.868 0.042 0.000 0.871 135 T HN 0.398 nan 8.240 nan 0.000 0.454 136 D N 1.110 121.537 120.400 0.046 0.000 2.117 136 D HA -0.052 4.588 4.640 0.001 0.000 0.198 136 D C 2.331 178.649 176.300 0.031 0.000 0.982 136 D CA 1.163 55.178 54.000 0.025 0.000 0.828 136 D CB -0.639 40.169 40.800 0.013 0.000 0.967 136 D HN 0.323 nan 8.370 nan 0.000 0.464 137 T N 0.159 114.743 114.554 0.050 0.000 2.788 137 T HA -0.192 4.158 4.350 0.001 0.000 0.268 137 T C 1.757 176.513 174.700 0.094 0.000 1.044 137 T CA 0.860 62.993 62.100 0.055 0.000 1.139 137 T CB -0.401 68.498 68.868 0.051 0.000 0.867 137 T HN 0.163 nan 8.240 nan 0.000 0.454 138 Y N 2.141 122.422 120.300 -0.031 0.000 2.114 138 Y HA -0.112 4.439 4.550 0.001 0.000 0.284 138 Y C 2.307 178.193 175.900 -0.024 0.000 1.143 138 Y CA 0.487 58.566 58.100 -0.034 0.000 1.135 138 Y CB -0.842 37.588 38.460 -0.051 0.000 0.980 138 Y HN -0.014 nan 8.280 nan 0.000 0.499 139 V N -0.441 119.369 119.914 -0.174 0.000 2.594 139 V HA -0.300 3.821 4.120 0.001 0.000 0.253 139 V C 2.332 178.329 176.094 -0.162 0.000 1.069 139 V CA 2.289 64.436 62.300 -0.254 0.000 1.082 139 V CB -1.113 30.633 31.823 -0.129 0.000 0.680 139 V HN 0.467 nan 8.190 nan 0.000 0.469 140 T N -0.543 113.960 114.554 -0.084 0.000 2.746 140 T HA -0.176 4.175 4.350 0.001 0.000 0.267 140 T C 2.107 176.776 174.700 -0.052 0.000 1.039 140 T CA 1.429 63.499 62.100 -0.050 0.000 1.142 140 T CB -0.172 68.686 68.868 -0.017 0.000 0.866 140 T HN 0.441 nan 8.240 nan 0.000 0.444 141 R N 0.405 120.869 120.500 -0.059 0.000 2.083 141 R HA -0.025 4.315 4.340 0.001 0.000 0.237 141 R C 2.307 178.566 176.300 -0.069 0.000 1.137 141 R CA 1.256 57.331 56.100 -0.041 0.000 0.951 141 R CB -0.299 29.999 30.300 -0.004 0.000 0.851 141 R HN 0.322 nan 8.270 nan 0.000 0.434 142 I N 0.180 120.646 120.570 -0.174 0.000 2.439 142 I HA -0.168 4.003 4.170 0.001 0.000 0.251 142 I C 2.333 178.397 176.117 -0.088 0.000 1.139 142 I CA 1.151 62.351 61.300 -0.166 0.000 1.438 142 I CB -0.688 37.132 38.000 -0.299 0.000 1.085 142 I HN 0.167 nan 8.210 nan 0.000 0.427 143 R N 1.095 121.544 120.500 -0.086 0.000 2.090 143 R HA -0.025 4.316 4.340 0.001 0.000 0.228 143 R C 2.400 178.689 176.300 -0.018 0.000 1.110 143 R CA 1.301 57.371 56.100 -0.050 0.000 0.973 143 R CB -0.105 30.163 30.300 -0.053 0.000 0.869 143 R HN 0.278 nan 8.270 nan 0.000 0.440 144 A N 0.353 123.166 122.820 -0.011 0.000 1.978 144 A HA -0.123 4.197 4.320 0.001 0.000 0.220 144 A C 2.198 179.804 177.584 0.037 0.000 1.170 144 A CA 1.757 53.801 52.037 0.011 0.000 0.636 144 A CB -0.586 18.421 19.000 0.012 0.000 0.810 144 A HN 0.508 nan 8.150 nan 0.000 0.448 145 A N -0.746 122.108 122.820 0.057 0.000 1.878 145 A HA 0.149 4.469 4.320 0.001 0.000 0.213 145 A C 2.186 179.828 177.584 0.098 0.000 1.192 145 A CA 1.345 53.458 52.037 0.126 0.000 0.619 145 A CB -0.849 18.261 19.000 0.182 0.000 0.837 145 A HN 0.337 nan 8.150 nan 0.000 0.446 146 V N 0.425 120.367 119.914 0.046 0.000 2.255 146 V HA -0.357 3.764 4.120 0.001 0.000 0.247 146 V C 2.655 178.773 176.094 0.039 0.000 1.051 146 V CA 2.400 64.722 62.300 0.038 0.000 1.018 146 V CB -1.128 30.702 31.823 0.013 0.000 0.641 146 V HN 0.639 nan 8.190 nan 0.000 0.445 147 Q N -0.201 119.615 119.800 0.027 0.000 2.124 147 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 147 Q C 2.417 178.436 176.000 0.031 0.000 0.977 147 Q CA 1.695 57.511 55.803 0.023 0.000 0.850 147 Q CB -0.441 28.304 28.738 0.013 0.000 0.901 147 Q HN 0.686 nan 8.270 nan 0.000 0.429 148 A N 2.068 124.912 122.820 0.040 0.000 1.877 148 A HA -0.243 4.077 4.320 0.001 0.000 0.216 148 A C 2.105 179.718 177.584 0.049 0.000 1.186 148 A CA 1.784 53.845 52.037 0.041 0.000 0.620 148 A CB -0.558 18.468 19.000 0.044 0.000 0.822 148 A HN 0.436 nan 8.150 nan 0.000 0.443 149 R N -0.616 119.927 120.500 0.070 0.000 2.090 149 R HA -0.077 4.264 4.340 0.001 0.000 0.228 149 R C 2.075 178.409 176.300 0.055 0.000 1.110 149 R CA 1.504 57.650 56.100 0.076 0.000 0.973 149 R CB -0.567 29.800 30.300 0.111 0.000 0.869 149 R HN 0.570 nan 8.270 nan 0.000 0.440 150 Q N 0.699 120.527 119.800 0.046 0.000 2.061 150 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 150 Q C 2.268 178.285 176.000 0.028 0.000 0.984 150 Q CA 1.897 57.720 55.803 0.034 0.000 0.846 150 Q CB -0.080 28.674 28.738 0.028 0.000 0.902 150 Q HN 0.330 nan 8.270 nan 0.000 0.421 151 R N 0.470 120.986 120.500 0.026 0.000 2.133 151 R HA -0.168 4.172 4.340 0.001 0.000 0.247 151 R C 2.089 178.401 176.300 0.021 0.000 1.151 151 R CA 1.715 57.827 56.100 0.021 0.000 0.971 151 R CB -0.274 30.037 30.300 0.019 0.000 0.866 151 R HN 0.470 nan 8.270 nan 0.000 0.447 152 I N -4.042 116.544 120.570 0.026 0.000 3.956 152 I HA 0.371 4.542 4.170 0.001 0.000 0.333 152 I C 0.708 176.841 176.117 0.028 0.000 1.302 152 I CA 0.439 61.754 61.300 0.026 0.000 1.122 152 I CB 0.513 38.530 38.000 0.028 0.000 1.013 152 I HN 0.207 nan 8.210 nan 0.000 0.405 153 G N 2.018 110.837 108.800 0.031 0.000 2.198 153 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 153 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 153 G C 0.225 175.148 174.900 0.039 0.000 1.025 153 G CA 0.584 45.703 45.100 0.031 0.000 0.769 153 G HN 0.594 nan 8.290 nan 0.000 0.507 154 S N -0.720 115.009 115.700 0.049 0.000 2.545 154 S HA 0.473 4.944 4.470 0.001 0.000 0.275 154 S C 0.948 175.590 174.600 0.070 0.000 1.299 154 S CA -0.115 58.123 58.200 0.062 0.000 1.048 154 S CB 0.786 64.032 63.200 0.077 0.000 0.938 154 S HN 0.188 nan 8.310 nan 0.000 0.496 155 D N 3.029 123.470 120.400 0.069 0.000 2.339 155 D HA 0.134 4.775 4.640 0.001 0.000 0.217 155 D C 0.574 176.927 176.300 0.088 0.000 1.050 155 D CA -0.004 54.036 54.000 0.068 0.000 0.856 155 D CB -0.215 40.617 40.800 0.054 0.000 0.922 155 D HN 0.610 nan 8.370 nan 0.000 0.518 156 I N 1.504 122.148 120.570 0.123 0.000 2.906 156 I HA -0.176 3.995 4.170 0.001 0.000 0.301 156 I C -0.124 176.082 176.117 0.148 0.000 1.221 156 I CA 0.210 61.619 61.300 0.181 0.000 1.435 156 I CB 0.571 38.744 38.000 0.288 0.000 1.345 156 I HN -0.326 nan 8.210 nan 0.000 0.558 157 V N 8.560 128.537 119.914 0.104 0.000 2.508 157 V HA 0.076 4.197 4.120 0.001 0.000 0.281 157 V C 0.123 176.154 176.094 -0.105 0.000 1.041 157 V CA -0.346 61.966 62.300 0.020 0.000 1.016 157 V CB 1.265 33.096 31.823 0.014 0.000 0.984 157 V HN 0.437 nan 8.190 nan 0.000 0.478 158 V N 7.680 127.497 119.914 -0.161 0.000 2.348 158 V HA 0.388 4.508 4.120 0.001 0.000 0.270 158 V C 0.054 176.009 176.094 -0.230 0.000 1.037 158 V CA -0.226 61.851 62.300 -0.372 0.000 0.872 158 V CB 1.143 32.828 31.823 -0.231 0.000 1.002 158 V HN 0.632 nan 8.190 nan 0.000 0.464 159 I N 4.726 125.142 120.570 -0.256 0.000 2.307 159 I HA 0.525 4.696 4.170 0.001 0.000 0.289 159 I C 0.670 176.794 176.117 0.012 0.000 1.021 159 I CA -0.270 60.987 61.300 -0.072 0.000 1.224 159 I CB 1.468 39.504 38.000 0.059 0.000 1.376 159 I HN 0.617 nan 8.210 nan 0.000 0.470 160 A N 7.479 130.343 122.820 0.073 0.000 2.310 160 A HA 0.481 4.802 4.320 0.001 0.000 0.300 160 A C 0.100 177.797 177.584 0.188 0.000 1.269 160 A CA -0.373 51.769 52.037 0.175 0.000 0.909 160 A CB 0.189 19.363 19.000 0.290 0.000 1.144 160 A HN 0.828 nan 8.150 nan 0.000 0.540 161 R N 1.766 122.325 120.500 0.099 0.000 2.540 161 R HA 0.636 4.977 4.340 0.001 0.000 0.287 161 R C -0.784 175.415 176.300 -0.169 0.000 0.980 161 R CA -0.128 55.861 56.100 -0.185 0.000 0.966 161 R CB 1.408 31.273 30.300 -0.725 0.000 1.106 161 R HN 0.536 nan 8.270 nan 0.000 0.480 162 T N 1.355 115.763 114.554 -0.245 0.000 2.841 162 T HA 0.243 4.593 4.350 0.001 0.000 0.285 162 T C -0.698 173.842 174.700 -0.266 0.000 0.991 162 T CA -0.741 61.179 62.100 -0.299 0.000 0.966 162 T CB 1.108 69.842 68.868 -0.223 0.000 0.962 162 T HN 0.685 nan 8.240 nan 0.000 0.438 163 D N 3.122 123.362 120.400 -0.266 0.000 2.460 163 D HA 0.077 4.718 4.640 0.001 0.000 0.229 163 D C 1.415 177.650 176.300 -0.108 0.000 1.170 163 D CA 0.086 53.984 54.000 -0.170 0.000 0.827 163 D CB 0.578 41.286 40.800 -0.153 0.000 0.973 163 D HN 0.612 nan 8.370 nan 0.000 0.496 164 S N -0.221 115.401 115.700 -0.129 0.000 2.524 164 S HA -0.051 4.420 4.470 0.001 0.000 0.216 164 S C 1.884 176.498 174.600 0.024 0.000 0.987 164 S CA -0.266 57.888 58.200 -0.076 0.000 0.909 164 S CB 0.112 63.158 63.200 -0.257 0.000 0.781 164 S HN 0.133 nan 8.310 nan 0.000 0.521 165 L N 2.694 123.927 121.223 0.016 0.000 2.021 165 L HA -0.263 4.077 4.340 0.001 0.000 0.215 165 L C 2.624 179.541 176.870 0.078 0.000 1.074 165 L CA 2.656 57.538 54.840 0.069 0.000 0.760 165 L CB -0.799 41.312 42.059 0.087 0.000 0.889 165 L HN 0.651 nan 8.230 nan 0.000 0.433 166 Q N -2.291 117.545 119.800 0.058 0.000 2.123 166 Q HA -0.099 4.242 4.340 0.001 0.000 0.196 166 Q C 1.853 177.882 176.000 0.049 0.000 0.958 166 Q CA 1.696 57.528 55.803 0.049 0.000 0.841 166 Q CB -0.971 27.786 28.738 0.032 0.000 0.915 166 Q HN 0.574 nan 8.270 nan 0.000 0.455 167 T N -2.739 111.860 114.554 0.076 0.000 2.985 167 T HA -0.013 4.337 4.350 0.001 0.000 0.266 167 T C 0.895 175.581 174.700 -0.022 0.000 1.076 167 T CA 1.355 63.487 62.100 0.054 0.000 1.135 167 T CB -0.136 68.799 68.868 0.111 0.000 0.890 167 T HN 0.430 nan 8.240 nan 0.000 0.480 168 H N 0.457 119.519 119.070 -0.014 0.000 3.266 168 H HA 0.540 5.097 4.556 0.001 0.000 0.246 168 H C 1.128 176.458 175.328 0.003 0.000 0.998 168 H CA 0.303 56.343 56.048 -0.013 0.000 1.152 168 H CB 1.137 30.881 29.762 -0.031 0.000 1.466 168 H HN 0.703 nan 8.280 nan 0.000 0.481 169 G N -0.416 108.467 108.800 0.138 0.000 2.555 169 G HA2 -0.273 3.687 3.960 0.001 0.000 0.686 169 G HA3 -0.273 3.687 3.960 0.001 0.000 0.686 169 G C -0.067 174.907 174.900 0.124 0.000 1.275 169 G CA -0.179 44.993 45.100 0.119 0.000 0.871 169 G HN 0.226 nan 8.290 nan 0.000 0.603 170 Y N 0.429 120.753 120.300 0.040 0.000 2.224 170 Y HA -0.038 4.512 4.550 0.001 0.000 0.289 170 Y C 2.660 178.581 175.900 0.035 0.000 1.146 170 Y CA 2.700 60.823 58.100 0.037 0.000 1.182 170 Y CB 0.153 38.634 38.460 0.035 0.000 0.983 170 Y HN 0.569 nan 8.280 nan 0.000 0.524 171 E N 0.308 120.515 120.200 0.012 0.000 2.072 171 E HA -0.221 4.129 4.350 0.001 0.000 0.191 171 E C 2.055 178.583 176.600 -0.120 0.000 0.985 171 E CA 1.445 57.803 56.400 -0.071 0.000 0.801 171 E CB -0.261 29.470 29.700 0.052 0.000 0.750 171 E HN 0.572 nan 8.360 nan 0.000 0.452 172 E N 0.926 121.093 120.200 -0.055 0.000 2.051 172 E HA -0.100 4.250 4.350 0.001 0.000 0.192 172 E C 2.067 178.592 176.600 -0.126 0.000 0.991 172 E CA 1.491 57.857 56.400 -0.057 0.000 0.799 172 E CB -0.226 29.488 29.700 0.024 0.000 0.748 172 E HN -0.019 nan 8.360 nan 0.000 0.449 173 S N -0.572 115.038 115.700 -0.150 0.000 2.374 173 S HA -0.179 4.292 4.470 0.001 0.000 0.227 173 S C 1.983 176.469 174.600 -0.190 0.000 1.037 173 S CA 1.366 59.465 58.200 -0.167 0.000 1.024 173 S CB -0.396 62.715 63.200 -0.149 0.000 0.861 173 S HN 0.186 nan 8.310 nan 0.000 0.456 174 V N 1.533 121.250 119.914 -0.327 0.000 2.453 174 V HA -0.100 4.020 4.120 0.001 0.000 0.247 174 V C 2.579 178.593 176.094 -0.133 0.000 1.048 174 V CA 1.420 63.557 62.300 -0.273 0.000 1.049 174 V CB -1.124 30.439 31.823 -0.432 0.000 0.672 174 V HN 0.531 nan 8.190 nan 0.000 0.457 175 A N 0.492 123.239 122.820 -0.121 0.000 1.883 175 A HA -0.246 4.074 4.320 0.001 0.000 0.217 175 A C 2.345 179.904 177.584 -0.043 0.000 1.186 175 A CA 1.966 53.958 52.037 -0.074 0.000 0.624 175 A CB -0.488 18.476 19.000 -0.061 0.000 0.822 175 A HN 0.536 nan 8.150 nan 0.000 0.444 176 R N -0.488 119.995 120.500 -0.028 0.000 2.081 176 R HA -0.051 4.289 4.340 0.001 0.000 0.235 176 R C 2.070 178.454 176.300 0.139 0.000 1.131 176 R CA 1.446 57.585 56.100 0.067 0.000 0.960 176 R CB -0.595 29.702 30.300 -0.006 0.000 0.856 176 R HN 0.501 nan 8.270 nan 0.000 0.436 177 L N 0.422 121.700 121.223 0.093 0.000 2.017 177 L HA -0.169 4.172 4.340 0.001 0.000 0.208 177 L C 2.603 179.451 176.870 -0.036 0.000 1.073 177 L CA 1.502 56.445 54.840 0.172 0.000 0.745 177 L CB -0.410 41.808 42.059 0.266 0.000 0.894 177 L HN 0.138 nan 8.230 nan 0.000 0.432 178 R N 0.052 120.484 120.500 -0.114 0.000 2.105 178 R HA -0.158 4.182 4.340 0.001 0.000 0.239 178 R C 2.360 178.534 176.300 -0.211 0.000 1.135 178 R CA 1.356 57.316 56.100 -0.232 0.000 0.967 178 R CB -0.587 29.618 30.300 -0.158 0.000 0.861 178 R HN 0.370 nan 8.270 nan 0.000 0.442 179 A N 1.088 123.841 122.820 -0.111 0.000 2.015 179 A HA -0.011 4.310 4.320 0.001 0.000 0.219 179 A C 2.302 179.807 177.584 -0.132 0.000 1.163 179 A CA 1.428 53.406 52.037 -0.099 0.000 0.646 179 A CB -0.389 18.587 19.000 -0.041 0.000 0.806 179 A HN 0.390 nan 8.150 nan 0.000 0.448 180 A N -0.292 122.459 122.820 -0.116 0.000 1.897 180 A HA -0.063 4.258 4.320 0.001 0.000 0.215 180 A C 2.215 179.704 177.584 -0.160 0.000 1.181 180 A CA 1.368 53.328 52.037 -0.129 0.000 0.620 180 A CB -0.463 18.547 19.000 0.016 0.000 0.821 180 A HN 0.514 nan 8.150 nan 0.000 0.443 181 R N -0.033 120.216 120.500 -0.418 0.000 2.080 181 R HA -0.196 4.144 4.340 0.001 0.000 0.236 181 R C 1.417 177.496 176.300 -0.368 0.000 1.137 181 R CA 2.039 57.718 56.100 -0.702 0.000 0.943 181 R CB -0.452 29.023 30.300 -1.376 0.000 0.846 181 R HN 0.431 nan 8.270 nan 0.000 0.431 182 D N 0.225 120.447 120.400 -0.298 0.000 2.190 182 D HA -0.170 4.471 4.640 0.001 0.000 0.200 182 D C 1.384 177.607 176.300 -0.128 0.000 0.992 182 D CA 1.537 55.426 54.000 -0.186 0.000 0.854 182 D CB -0.207 40.502 40.800 -0.151 0.000 0.936 182 D HN 0.415 nan 8.370 nan 0.000 0.462 183 A N -0.580 122.165 122.820 -0.125 0.000 2.235 183 A HA 0.417 4.738 4.320 0.001 0.000 0.208 183 A C 1.736 179.283 177.584 -0.061 0.000 1.172 183 A CA 1.049 53.031 52.037 -0.093 0.000 0.786 183 A CB -0.219 18.711 19.000 -0.116 0.000 0.804 183 A HN 0.279 nan 8.150 nan 0.000 0.479 184 G N -2.281 106.489 108.800 -0.050 0.000 2.159 184 G HA2 0.139 4.099 3.960 0.001 0.000 0.227 184 G HA3 0.139 4.099 3.960 0.001 0.000 0.227 184 G C 0.407 175.343 174.900 0.060 0.000 0.986 184 G CA 0.117 45.216 45.100 -0.002 0.000 0.651 184 G HN 1.525 nan 8.290 nan 0.000 0.523 185 A N 0.078 122.964 122.820 0.111 0.000 2.445 185 A HA 0.551 4.871 4.320 0.001 0.000 0.242 185 A C 1.153 178.978 177.584 0.402 0.000 1.075 185 A CA 0.840 53.017 52.037 0.233 0.000 0.777 185 A CB 0.341 19.564 19.000 0.371 0.000 1.013 185 A HN 0.203 nan 8.150 nan 0.000 0.493 186 D N -0.109 120.418 120.400 0.212 0.000 2.277 186 D HA 0.149 4.790 4.640 0.001 0.000 0.209 186 D C -0.019 176.191 176.300 -0.150 0.000 0.970 186 D CA 1.204 55.286 54.000 0.136 0.000 0.874 186 D CB 0.414 41.227 40.800 0.022 0.000 0.982 186 D HN 0.240 nan 8.370 nan 0.000 0.504 187 V N -0.098 119.587 119.914 -0.381 0.000 2.971 187 V HA 0.610 4.731 4.120 0.001 0.000 0.309 187 V C 0.192 175.716 176.094 -0.951 0.000 1.130 187 V CA -1.088 60.729 62.300 -0.806 0.000 0.964 187 V CB 2.213 33.806 31.823 -0.384 0.000 1.029 187 V HN 0.064 nan 8.190 nan 0.000 0.427 188 G N 1.199 109.179 108.800 -1.368 0.000 2.489 188 G HA2 0.778 4.738 3.960 0.001 0.000 0.327 188 G HA3 0.778 4.738 3.960 0.001 0.000 0.327 188 G C -1.469 173.366 174.900 -0.109 0.000 1.189 188 G CA -0.597 44.130 45.100 -0.623 0.000 0.962 188 G HN 0.771 nan 8.290 nan 0.000 0.486 189 F N 2.253 122.142 119.950 -0.102 0.000 3.164 189 F HA 0.370 4.898 4.527 0.001 0.000 0.375 189 F C -0.974 174.802 175.800 -0.039 0.000 1.257 189 F CA -1.089 56.852 58.000 -0.098 0.000 1.171 189 F CB 1.004 39.899 39.000 -0.175 0.000 1.588 189 F HN 0.307 nan 8.300 nan 0.000 0.604 190 L N 5.566 127.022 121.223 0.387 0.000 2.325 190 L HA 0.204 4.545 4.340 0.001 0.000 0.284 190 L C -0.028 177.030 176.870 0.312 0.000 1.089 190 L CA -0.087 54.903 54.840 0.250 0.000 0.836 190 L CB 0.715 42.911 42.059 0.229 0.000 1.184 190 L HN 0.663 nan 8.230 nan 0.000 0.444 191 E N 3.940 124.210 120.200 0.116 0.000 2.290 191 E HA 0.359 4.709 4.350 0.001 0.000 0.277 191 E C 0.704 177.361 176.600 0.096 0.000 1.035 191 E CA 0.645 57.114 56.400 0.115 0.000 0.873 191 E CB 0.792 30.404 29.700 -0.146 0.000 1.029 191 E HN 0.739 nan 8.360 nan 0.000 0.419 192 G N 4.494 113.360 108.800 0.109 0.000 2.142 192 G HA2 -0.267 3.693 3.960 0.001 0.000 0.225 192 G HA3 -0.267 3.693 3.960 0.001 0.000 0.225 192 G C 0.226 175.168 174.900 0.071 0.000 1.015 192 G CA -0.076 45.065 45.100 0.068 0.000 0.716 192 G HN 0.604 nan 8.290 nan 0.000 0.508 193 I N 1.390 122.012 120.570 0.088 0.000 2.906 193 I HA 0.013 4.184 4.170 0.001 0.000 0.301 193 I C 1.988 178.140 176.117 0.057 0.000 1.221 193 I CA 1.535 62.893 61.300 0.097 0.000 1.435 193 I CB 0.638 38.711 38.000 0.122 0.000 1.345 193 I HN 0.358 nan 8.210 nan 0.000 0.558 194 T N 0.518 115.102 114.554 0.049 0.000 3.086 194 T HA 0.205 4.556 4.350 0.001 0.000 0.250 194 T C 0.362 175.072 174.700 0.016 0.000 1.074 194 T CA 0.185 62.302 62.100 0.028 0.000 0.988 194 T CB -0.054 68.829 68.868 0.025 0.000 0.988 194 T HN 0.726 nan 8.240 nan 0.000 0.530 195 S N -0.354 115.358 115.700 0.020 0.000 2.627 195 S HA 0.439 4.910 4.470 0.001 0.000 0.268 195 S C 0.022 174.639 174.600 0.029 0.000 1.130 195 S CA -1.184 57.025 58.200 0.014 0.000 0.819 195 S CB 1.319 64.517 63.200 -0.004 0.000 1.100 195 S HN 0.068 nan 8.310 nan 0.000 0.465 196 R N 0.385 120.902 120.500 0.028 0.000 2.193 196 R HA 0.057 4.397 4.340 0.001 0.000 0.213 196 R C 1.319 177.635 176.300 0.027 0.000 1.055 196 R CA 1.535 57.663 56.100 0.046 0.000 0.995 196 R CB -0.285 30.038 30.300 0.039 0.000 0.893 196 R HN 0.761 nan 8.270 nan 0.000 0.459 197 E N 0.872 121.070 120.200 -0.003 0.000 2.107 197 E HA -0.155 4.195 4.350 0.001 0.000 0.191 197 E C 1.832 178.399 176.600 -0.056 0.000 0.982 197 E CA 0.988 57.371 56.400 -0.028 0.000 0.809 197 E CB -0.163 29.513 29.700 -0.040 0.000 0.756 197 E HN 0.217 nan 8.360 nan 0.000 0.459 198 M N 0.675 120.236 119.600 -0.065 0.000 2.175 198 M HA -0.078 4.402 4.480 0.001 0.000 0.264 198 M C 2.148 178.458 176.300 0.017 0.000 1.063 198 M CA 1.586 56.823 55.300 -0.105 0.000 1.119 198 M CB -0.027 32.514 32.600 -0.098 0.000 1.377 198 M HN 0.224 nan 8.290 nan 0.000 0.415 199 A N 0.935 123.807 122.820 0.087 0.000 1.851 199 A HA -0.213 4.108 4.320 0.001 0.000 0.216 199 A C 2.116 179.711 177.584 0.020 0.000 1.195 199 A CA 1.984 54.134 52.037 0.188 0.000 0.622 199 A CB -0.847 18.336 19.000 0.304 0.000 0.831 199 A HN 0.574 nan 8.150 nan 0.000 0.444 200 R N -0.883 119.616 120.500 -0.003 0.000 2.193 200 R HA -0.147 4.194 4.340 0.001 0.000 0.229 200 R C 2.431 178.703 176.300 -0.047 0.000 1.110 200 R CA 1.397 57.464 56.100 -0.055 0.000 0.988 200 R CB -0.182 30.100 30.300 -0.031 0.000 0.871 200 R HN 0.805 nan 8.270 nan 0.000 0.458 201 Q N 0.408 120.193 119.800 -0.025 0.000 2.163 201 Q HA -0.077 4.263 4.340 0.001 0.000 0.198 201 Q C 1.829 177.884 176.000 0.091 0.000 0.954 201 Q CA 1.043 56.845 55.803 -0.001 0.000 0.851 201 Q CB 0.439 29.123 28.738 -0.089 0.000 0.928 201 Q HN 0.212 nan 8.270 nan 0.000 0.459 202 V N 0.404 120.393 119.914 0.125 0.000 2.548 202 V HA -0.204 3.916 4.120 0.001 0.000 0.249 202 V C 2.191 178.319 176.094 0.056 0.000 1.055 202 V CA 1.149 63.564 62.300 0.192 0.000 1.065 202 V CB -0.582 31.383 31.823 0.237 0.000 0.681 202 V HN 0.297 nan 8.190 nan 0.000 0.462 203 I N -0.059 120.459 120.570 -0.087 0.000 2.286 203 I HA -0.251 3.920 4.170 0.001 0.000 0.248 203 I C 2.681 178.769 176.117 -0.047 0.000 1.115 203 I CA 1.512 62.712 61.300 -0.167 0.000 1.392 203 I CB -0.236 37.559 38.000 -0.342 0.000 1.065 203 I HN 0.283 nan 8.210 nan 0.000 0.418 204 Q N 0.283 120.073 119.800 -0.017 0.000 2.096 204 Q HA -0.144 4.197 4.340 0.001 0.000 0.197 204 Q C 1.795 177.821 176.000 0.044 0.000 0.964 204 Q CA 1.187 56.997 55.803 0.011 0.000 0.838 204 Q CB -0.126 28.615 28.738 0.005 0.000 0.906 204 Q HN 0.349 nan 8.270 nan 0.000 0.444 205 D N -0.347 120.099 120.400 0.077 0.000 2.182 205 D HA -0.113 4.527 4.640 0.001 0.000 0.201 205 D C 0.205 176.547 176.300 0.070 0.000 0.986 205 D CA 1.032 55.084 54.000 0.086 0.000 0.847 205 D CB 0.213 41.094 40.800 0.136 0.000 0.942 205 D HN 0.215 nan 8.370 nan 0.000 0.467 206 L N 0.409 121.696 121.223 0.106 0.000 3.141 206 L HA 0.355 4.695 4.340 0.001 0.000 0.263 206 L C 0.125 177.091 176.870 0.160 0.000 1.312 206 L CA -0.542 54.391 54.840 0.155 0.000 1.012 206 L CB 0.699 42.957 42.059 0.330 0.000 1.408 206 L HN -0.201 nan 8.230 nan 0.000 0.559 207 A N 0.026 122.897 122.820 0.085 0.000 2.567 207 A HA 0.379 4.699 4.320 0.001 0.000 0.240 207 A C 1.517 179.156 177.584 0.093 0.000 1.053 207 A CA 1.014 53.090 52.037 0.066 0.000 0.755 207 A CB -0.209 18.812 19.000 0.034 0.000 0.978 207 A HN 0.846 nan 8.150 nan 0.000 0.507 208 G N 0.562 109.421 108.800 0.099 0.000 2.195 208 G HA2 -0.248 3.712 3.960 0.001 0.000 0.246 208 G HA3 -0.248 3.712 3.960 0.001 0.000 0.246 208 G C -0.102 174.920 174.900 0.204 0.000 0.984 208 G CA 0.441 45.608 45.100 0.111 0.000 0.633 208 G HN 1.391 nan 8.290 nan 0.000 0.525 209 W N 2.824 124.119 121.300 -0.007 0.000 2.429 209 W HA 0.686 5.346 4.660 0.000 0.000 0.314 209 W C -2.387 174.133 176.519 0.002 0.000 1.062 209 W CA -2.948 54.396 57.345 -0.002 0.000 1.211 209 W CB 1.331 30.790 29.460 -0.002 0.000 1.305 209 W HN -0.010 nan 8.180 nan 0.000 0.476 210 P HA 0.221 nan 4.420 nan 0.000 0.271 210 P C -0.881 176.177 177.300 -0.403 0.000 1.216 210 P CA 0.244 63.209 63.100 -0.225 0.000 0.771 210 P CB 0.673 32.254 31.700 -0.197 0.000 0.864 211 L N 2.636 123.746 121.223 -0.188 0.000 2.341 211 L HA 0.607 4.947 4.340 0.001 0.000 0.267 211 L C -0.157 176.736 176.870 0.038 0.000 1.009 211 L CA -1.104 53.667 54.840 -0.114 0.000 0.819 211 L CB 1.867 43.929 42.059 0.005 0.000 1.323 211 L HN 0.241 nan 8.230 nan 0.000 0.425 212 L N 2.592 123.763 121.223 -0.087 0.000 2.322 212 L HA 0.566 4.907 4.340 0.001 0.000 0.281 212 L C -1.177 175.409 176.870 -0.473 0.000 1.014 212 L CA -0.740 53.908 54.840 -0.319 0.000 0.815 212 L CB 1.836 43.579 42.059 -0.525 0.000 1.247 212 L HN 0.484 nan 8.230 nan 0.000 0.421 213 L N 5.024 125.829 121.223 -0.697 0.000 2.264 213 L HA 0.439 4.779 4.340 0.001 0.000 0.289 213 L C -0.461 175.938 176.870 -0.784 0.000 1.044 213 L CA 0.026 54.327 54.840 -0.898 0.000 0.807 213 L CB 1.038 42.281 42.059 -1.359 0.000 1.192 213 L HN 0.680 nan 8.230 nan 0.000 0.425 214 N N 5.200 123.499 118.700 -0.668 0.000 2.439 214 N HA 0.173 4.914 4.740 0.001 0.000 0.243 214 N C -0.672 174.650 175.510 -0.314 0.000 1.088 214 N CA -0.211 52.545 53.050 -0.490 0.000 0.940 214 N CB 0.540 38.877 38.487 -0.249 0.000 1.180 214 N HN 0.614 nan 8.380 nan 0.000 0.505 215 M N 5.470 124.857 119.600 -0.356 0.000 3.145 215 M HA 0.298 4.778 4.480 0.001 0.000 0.254 215 M C -1.522 174.778 176.300 -0.000 0.000 1.264 215 M CA -0.901 54.282 55.300 -0.194 0.000 1.293 215 M CB -0.047 32.408 32.600 -0.243 0.000 1.170 215 M HN 0.101 nan 8.290 nan 0.000 0.572 216 V N 3.336 123.257 119.914 0.010 0.000 2.408 216 V HA 0.242 4.362 4.120 0.001 0.000 0.267 216 V C 0.549 176.616 176.094 -0.044 0.000 1.047 216 V CA -0.671 61.662 62.300 0.055 0.000 0.937 216 V CB 0.376 32.241 31.823 0.070 0.000 0.999 216 V HN 0.599 nan 8.190 nan 0.000 0.472 217 E N 3.875 124.010 120.200 -0.108 0.000 2.408 217 E HA 0.187 4.537 4.350 0.001 0.000 0.259 217 E C 0.464 176.842 176.600 -0.370 0.000 1.110 217 E CA -0.167 56.013 56.400 -0.366 0.000 0.929 217 E CB 0.113 29.426 29.700 -0.645 0.000 0.971 217 E HN 0.822 nan 8.360 nan 0.000 0.438 218 H N -1.407 117.645 119.070 -0.029 0.000 3.211 218 H HA -0.158 4.398 4.556 0.001 0.000 0.240 218 H C 0.486 175.787 175.328 -0.045 0.000 1.148 218 H CA 0.751 56.776 56.048 -0.040 0.000 1.160 218 H CB -1.828 27.898 29.762 -0.059 0.000 1.232 218 H HN 0.653 nan 8.280 nan 0.000 0.321 219 G N -0.487 108.316 108.800 0.004 0.000 2.773 219 G HA2 0.537 4.498 3.960 0.001 0.000 0.186 219 G HA3 0.537 4.498 3.960 0.001 0.000 0.186 219 G C 1.185 176.089 174.900 0.006 0.000 1.411 219 G CA 0.135 45.236 45.100 0.001 0.000 1.054 219 G HN 0.296 nan 8.290 nan 0.000 0.579 220 A N -1.144 121.681 122.820 0.008 0.000 2.070 220 A HA 0.174 4.494 4.320 0.001 0.000 0.220 220 A C 1.355 178.944 177.584 0.008 0.000 1.159 220 A CA 1.565 53.609 52.037 0.013 0.000 0.656 220 A CB -0.705 18.308 19.000 0.021 0.000 0.800 220 A HN 0.467 nan 8.150 nan 0.000 0.453 221 T N 2.595 117.146 114.554 -0.005 0.000 2.771 221 T HA 0.458 4.808 4.350 0.001 0.000 0.291 221 T C -2.290 172.396 174.700 -0.023 0.000 0.954 221 T CA -1.198 60.893 62.100 -0.014 0.000 1.045 221 T CB 1.371 70.219 68.868 -0.034 0.000 0.917 221 T HN 0.253 nan 8.240 nan 0.000 0.484 222 P HA 0.084 nan 4.420 nan 0.000 0.272 222 P C -0.501 176.785 177.300 -0.024 0.000 1.248 222 P CA -0.432 62.661 63.100 -0.011 0.000 0.799 222 P CB 0.453 32.155 31.700 0.003 0.000 0.997 223 S N 0.359 116.047 115.700 -0.020 0.000 2.416 223 S HA 0.362 4.832 4.470 0.001 0.000 0.287 223 S C 0.349 174.955 174.600 0.010 0.000 1.139 223 S CA -0.280 57.909 58.200 -0.018 0.000 1.058 223 S CB -0.676 62.507 63.200 -0.027 0.000 0.967 223 S HN 0.216 nan 8.310 nan 0.000 0.495 224 I N 3.241 123.822 120.570 0.018 0.000 2.406 224 I HA 0.284 4.454 4.170 0.001 0.000 0.290 224 I C 0.531 176.705 176.117 0.094 0.000 0.999 224 I CA -0.400 60.920 61.300 0.033 0.000 1.124 224 I CB 1.847 39.846 38.000 -0.003 0.000 1.289 224 I HN 0.563 nan 8.210 nan 0.000 0.441 225 S N 4.515 120.279 115.700 0.106 0.000 2.652 225 S HA 0.520 4.990 4.470 0.001 0.000 0.270 225 S C 1.325 176.051 174.600 0.210 0.000 1.243 225 S CA -0.147 58.155 58.200 0.170 0.000 0.999 225 S CB 1.745 65.004 63.200 0.097 0.000 0.973 225 S HN 0.738 nan 8.310 nan 0.000 0.544 226 A N 2.021 125.049 122.820 0.346 0.000 1.915 226 A HA -0.085 4.235 4.320 0.001 0.000 0.220 226 A C 2.389 180.028 177.584 0.091 0.000 1.198 226 A CA 2.491 54.766 52.037 0.396 0.000 0.647 226 A CB -1.783 17.525 19.000 0.514 0.000 0.825 226 A HN 1.422 nan 8.150 nan 0.000 0.456 227 A N -1.047 121.786 122.820 0.023 0.000 1.873 227 A HA -0.144 4.176 4.320 0.001 0.000 0.215 227 A C 2.067 179.583 177.584 -0.114 0.000 1.186 227 A CA 1.717 53.695 52.037 -0.097 0.000 0.616 227 A CB -0.560 18.420 19.000 -0.035 0.000 0.823 227 A HN 0.665 nan 8.150 nan 0.000 0.442 228 E N -0.150 120.031 120.200 -0.031 0.000 2.058 228 E HA -0.167 4.184 4.350 0.001 0.000 0.194 228 E C 2.197 178.797 176.600 0.001 0.000 0.997 228 E CA 1.079 57.473 56.400 -0.010 0.000 0.801 228 E CB -0.240 29.474 29.700 0.024 0.000 0.746 228 E HN 0.532 nan 8.360 nan 0.000 0.450 229 A N 1.444 124.283 122.820 0.031 0.000 1.908 229 A HA -0.238 4.083 4.320 0.001 0.000 0.218 229 A C 2.089 179.722 177.584 0.082 0.000 1.181 229 A CA 1.816 53.955 52.037 0.170 0.000 0.627 229 A CB -0.487 18.611 19.000 0.164 0.000 0.818 229 A HN 0.195 nan 8.150 nan 0.000 0.445 230 K N -0.513 119.592 120.400 -0.492 0.000 2.026 230 K HA -0.202 4.118 4.320 0.001 0.000 0.208 230 K C 2.137 178.578 176.600 -0.265 0.000 1.048 230 K CA 1.547 57.363 56.287 -0.786 0.000 0.929 230 K CB -0.175 31.601 32.500 -1.208 0.000 0.713 230 K HN 0.487 nan 8.250 nan 0.000 0.439 231 E N 0.715 120.805 120.200 -0.184 0.000 2.085 231 E HA -0.209 4.141 4.350 0.001 0.000 0.194 231 E C 1.968 178.537 176.600 -0.052 0.000 0.994 231 E CA 1.562 57.905 56.400 -0.094 0.000 0.801 231 E CB -0.083 29.577 29.700 -0.066 0.000 0.743 231 E HN 0.416 nan 8.360 nan 0.000 0.453 232 M N -1.340 118.251 119.600 -0.016 0.000 2.202 232 M HA -0.115 4.366 4.480 0.001 0.000 0.262 232 M C 1.558 177.800 176.300 -0.097 0.000 1.063 232 M CA 1.665 56.952 55.300 -0.022 0.000 1.097 232 M CB 0.062 32.696 32.600 0.056 0.000 1.382 232 M HN 0.337 nan 8.290 nan 0.000 0.413 233 G N -0.593 108.164 108.800 -0.070 0.000 2.164 233 G HA2 -0.154 3.807 3.960 0.001 0.000 0.154 233 G HA3 -0.154 3.807 3.960 0.001 0.000 0.154 233 G C -0.111 174.742 174.900 -0.078 0.000 1.014 233 G CA -0.843 44.208 45.100 -0.082 0.000 0.683 233 G HN 0.286 nan 8.290 nan 0.000 0.500 234 F N 0.715 120.717 119.950 0.087 0.000 2.545 234 F HA 0.441 4.968 4.527 0.001 0.000 0.348 234 F C 1.919 177.892 175.800 0.288 0.000 1.163 234 F CA 0.027 58.110 58.000 0.138 0.000 1.331 234 F CB 0.672 39.766 39.000 0.157 0.000 1.138 234 F HN -0.102 nan 8.300 nan 0.000 0.602 235 R N 2.012 122.693 120.500 0.301 0.000 2.404 235 R HA 0.382 4.722 4.340 0.001 0.000 0.237 235 R C -0.522 175.651 176.300 -0.212 0.000 0.907 235 R CA 0.280 56.480 56.100 0.166 0.000 1.063 235 R CB 0.404 30.736 30.300 0.053 0.000 1.134 235 R HN 0.517 nan 8.270 nan 0.000 0.529 236 I N 0.796 121.183 120.570 -0.305 0.000 2.644 236 I HA 0.394 4.565 4.170 0.001 0.000 0.291 236 I C -1.099 174.685 176.117 -0.555 0.000 1.180 236 I CA -0.774 60.207 61.300 -0.531 0.000 1.040 236 I CB 3.095 40.887 38.000 -0.346 0.000 1.255 236 I HN -0.170 nan 8.210 nan 0.000 0.422 237 I N 7.178 127.346 120.570 -0.669 0.000 2.545 237 I HA 0.616 4.787 4.170 0.001 0.000 0.292 237 I C -1.050 174.626 176.117 -0.734 0.000 1.040 237 I CA -0.683 60.224 61.300 -0.654 0.000 1.068 237 I CB 1.649 39.363 38.000 -0.477 0.000 1.251 237 I HN 0.592 nan 8.210 nan 0.000 0.424 238 I N 3.163 123.231 120.570 -0.838 0.000 2.693 238 I HA 0.567 4.737 4.170 0.001 0.000 0.303 238 I C -1.705 173.930 176.117 -0.803 0.000 1.025 238 I CA -0.582 60.288 61.300 -0.717 0.000 1.086 238 I CB 2.132 39.660 38.000 -0.787 0.000 1.268 238 I HN 0.468 nan 8.210 nan 0.000 0.440 239 F N 3.396 123.270 119.950 -0.127 0.000 2.686 239 F HA 0.444 4.971 4.527 0.001 0.000 0.365 239 F C -2.115 173.731 175.800 0.076 0.000 1.196 239 F CA -1.575 56.403 58.000 -0.036 0.000 1.198 239 F CB 1.077 40.056 39.000 -0.034 0.000 1.454 239 F HN 0.307 nan 8.300 nan 0.000 0.539 240 P HA -0.149 nan 4.420 nan 0.000 0.218 240 P C 1.058 178.494 177.300 0.226 0.000 1.148 240 P CA 1.415 64.726 63.100 0.351 0.000 0.822 240 P CB 0.059 31.991 31.700 0.388 0.000 0.784 241 F N -1.313 118.738 119.950 0.167 0.000 2.645 241 F HA 0.322 4.849 4.527 0.000 0.000 0.300 241 F C 1.962 177.830 175.800 0.113 0.000 1.115 241 F CA -0.190 57.887 58.000 0.128 0.000 1.355 241 F CB -0.608 38.453 39.000 0.103 0.000 1.026 241 F HN -0.121 nan 8.300 nan 0.000 0.536 242 A N -0.128 122.828 122.820 0.226 0.000 1.972 242 A HA -0.007 4.313 4.320 0.001 0.000 0.219 242 A C 2.307 179.948 177.584 0.094 0.000 1.169 242 A CA 1.883 53.992 52.037 0.120 0.000 0.635 242 A CB -0.586 18.432 19.000 0.030 0.000 0.810 242 A HN 0.334 nan 8.150 nan 0.000 0.446 243 A N -0.863 122.024 122.820 0.112 0.000 1.920 243 A HA 0.335 4.656 4.320 0.001 0.000 0.209 243 A C 2.020 179.718 177.584 0.189 0.000 1.229 243 A CA 0.655 52.780 52.037 0.147 0.000 0.671 243 A CB -0.460 18.645 19.000 0.175 0.000 0.886 243 A HN 0.343 nan 8.150 nan 0.000 0.461 244 L N 0.051 121.332 121.223 0.096 0.000 2.013 244 L HA -0.176 4.164 4.340 0.001 0.000 0.212 244 L C 2.814 179.727 176.870 0.072 0.000 1.073 244 L CA 1.472 56.245 54.840 -0.112 0.000 0.753 244 L CB -0.730 41.002 42.059 -0.546 0.000 0.890 244 L HN 0.493 nan 8.230 nan 0.000 0.432 245 G N 0.006 108.957 108.800 0.251 0.000 2.433 245 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 245 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 245 G C -0.689 174.301 174.900 0.150 0.000 1.186 245 G CA 0.786 46.053 45.100 0.279 0.000 0.779 245 G HN 0.330 nan 8.290 nan 0.000 0.543 246 P HA 0.074 nan 4.420 nan 0.000 0.221 246 P C 2.066 179.415 177.300 0.083 0.000 1.150 246 P CA 1.557 64.711 63.100 0.091 0.000 0.800 246 P CB -0.007 31.741 31.700 0.082 0.000 0.787 247 A N -0.627 122.253 122.820 0.100 0.000 1.898 247 A HA -0.124 4.196 4.320 0.001 0.000 0.216 247 A C 2.266 179.891 177.584 0.068 0.000 1.181 247 A CA 1.602 53.697 52.037 0.098 0.000 0.620 247 A CB -1.580 17.519 19.000 0.165 0.000 0.819 247 A HN -0.001 nan 8.150 nan 0.000 0.442 248 V N -0.077 119.871 119.914 0.057 0.000 2.244 248 V HA -0.218 3.902 4.120 0.001 0.000 0.244 248 V C 3.091 179.210 176.094 0.042 0.000 1.042 248 V CA 1.924 64.248 62.300 0.041 0.000 1.006 248 V CB -1.365 30.485 31.823 0.045 0.000 0.641 248 V HN 0.599 nan 8.190 nan 0.000 0.446 249 A N 0.089 122.938 122.820 0.049 0.000 1.917 249 A HA -0.219 4.101 4.320 0.001 0.000 0.219 249 A C 2.385 179.988 177.584 0.031 0.000 1.182 249 A CA 2.570 54.630 52.037 0.037 0.000 0.633 249 A CB -0.874 18.149 19.000 0.038 0.000 0.819 249 A HN 0.613 nan 8.150 nan 0.000 0.448 250 A N -0.944 121.898 122.820 0.036 0.000 1.929 250 A HA -0.019 4.301 4.320 0.001 0.000 0.216 250 A C 2.250 179.849 177.584 0.026 0.000 1.176 250 A CA 1.629 53.683 52.037 0.029 0.000 0.628 250 A CB -0.483 18.536 19.000 0.032 0.000 0.816 250 A HN 0.534 nan 8.150 nan 0.000 0.444 251 M N -0.974 118.644 119.600 0.030 0.000 2.175 251 M HA -0.125 4.355 4.480 0.001 0.000 0.264 251 M C 2.367 178.679 176.300 0.020 0.000 1.063 251 M CA 1.825 57.141 55.300 0.026 0.000 1.119 251 M CB -0.355 32.264 32.600 0.031 0.000 1.377 251 M HN 0.570 nan 8.290 nan 0.000 0.415 252 R N 1.242 121.754 120.500 0.021 0.000 2.073 252 R HA -0.173 4.168 4.340 0.001 0.000 0.234 252 R C 1.691 177.999 176.300 0.013 0.000 1.134 252 R CA 1.991 58.101 56.100 0.016 0.000 0.952 252 R CB -0.311 29.999 30.300 0.017 0.000 0.850 252 R HN 0.417 nan 8.270 nan 0.000 0.433 253 E N 0.409 120.617 120.200 0.014 0.000 2.085 253 E HA -0.221 4.129 4.350 0.001 0.000 0.194 253 E C 2.068 178.673 176.600 0.009 0.000 0.994 253 E CA 1.370 57.777 56.400 0.011 0.000 0.801 253 E CB -0.201 29.506 29.700 0.011 0.000 0.743 253 E HN 0.554 nan 8.360 nan 0.000 0.453 254 A N 1.454 124.281 122.820 0.011 0.000 1.858 254 A HA -0.200 4.121 4.320 0.001 0.000 0.216 254 A C 2.202 179.791 177.584 0.008 0.000 1.190 254 A CA 1.431 53.473 52.037 0.009 0.000 0.617 254 A CB -0.350 18.656 19.000 0.010 0.000 0.827 254 A HN 0.107 nan 8.150 nan 0.000 0.443 255 M N -0.410 119.196 119.600 0.009 0.000 2.117 255 M HA -0.153 4.327 4.480 0.001 0.000 0.262 255 M C 1.908 178.212 176.300 0.007 0.000 1.065 255 M CA 1.625 56.930 55.300 0.008 0.000 1.114 255 M CB -1.501 31.105 32.600 0.010 0.000 1.361 255 M HN 0.543 nan 8.290 nan 0.000 0.408 256 E N -0.100 120.104 120.200 0.007 0.000 2.150 256 E HA -0.186 4.165 4.350 0.001 0.000 0.193 256 E C 2.079 178.681 176.600 0.005 0.000 0.985 256 E CA 0.985 57.389 56.400 0.006 0.000 0.814 256 E CB -0.067 29.637 29.700 0.006 0.000 0.752 256 E HN 0.447 nan 8.360 nan 0.000 0.466 257 K N 0.886 121.289 120.400 0.004 0.000 2.057 257 K HA -0.155 4.165 4.320 0.001 0.000 0.206 257 K C 2.183 178.785 176.600 0.003 0.000 1.050 257 K CA 0.724 57.013 56.287 0.003 0.000 0.935 257 K CB -0.051 32.451 32.500 0.003 0.000 0.715 257 K HN 0.042 nan 8.250 nan 0.000 0.439 258 L N 1.953 123.178 121.223 0.003 0.000 2.083 258 L HA -0.145 4.195 4.340 0.001 0.000 0.209 258 L C 2.081 178.953 176.870 0.003 0.000 1.083 258 L CA 1.808 56.650 54.840 0.003 0.000 0.752 258 L CB -0.507 41.554 42.059 0.003 0.000 0.899 258 L HN 0.109 nan 8.230 nan 0.000 0.433 259 K N -0.291 120.111 120.400 0.004 0.000 2.148 259 K HA -0.129 4.191 4.320 0.001 0.000 0.204 259 K C 2.253 178.855 176.600 0.003 0.000 1.050 259 K CA 1.170 57.459 56.287 0.004 0.000 0.942 259 K CB 0.006 32.509 32.500 0.004 0.000 0.724 259 K HN 0.415 nan 8.250 nan 0.000 0.446 260 R N 0.051 120.553 120.500 0.003 0.000 2.075 260 R HA -0.062 4.279 4.340 0.001 0.000 0.226 260 R C 1.514 177.815 176.300 0.002 0.000 1.114 260 R CA 1.324 57.425 56.100 0.002 0.000 0.972 260 R CB 0.061 30.362 30.300 0.002 0.000 0.869 260 R HN 0.132 nan 8.270 nan 0.000 0.437 261 D N -1.719 118.682 120.400 0.001 0.000 2.338 261 D HA 0.085 4.725 4.640 0.001 0.000 0.224 261 D C 1.103 177.404 176.300 0.001 0.000 0.967 261 D CA 1.311 55.312 54.000 0.001 0.000 0.896 261 D CB 0.366 41.166 40.800 0.001 0.000 1.028 261 D HN 0.372 nan 8.370 nan 0.000 0.493 262 G N 0.803 109.604 108.800 0.001 0.000 2.144 262 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 262 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 262 G C 0.172 175.072 174.900 0.000 0.000 0.988 262 G CA 0.188 45.288 45.100 0.001 0.000 0.659 262 G HN 0.376 nan 8.290 nan 0.000 0.522 263 I N -1.014 119.556 120.570 0.000 0.000 2.771 263 I HA 0.442 4.612 4.170 0.001 0.000 0.291 263 I C -2.147 173.969 176.117 -0.001 0.000 1.527 263 I CA -1.956 59.343 61.300 -0.001 0.000 1.024 263 I CB 1.754 39.753 38.000 -0.002 0.000 1.388 263 I HN -0.081 nan 8.210 nan 0.000 0.447 264 P HA 0.125 nan 4.420 nan 0.000 0.217 264 P C 0.615 177.913 177.300 -0.003 0.000 1.151 264 P CA 1.504 64.603 63.100 -0.002 0.000 0.828 264 P CB 0.185 31.883 31.700 -0.004 0.000 0.788 265 G N -0.423 108.375 108.800 -0.004 0.000 2.272 265 G HA2 -0.235 3.726 3.960 0.001 0.000 0.280 265 G HA3 -0.235 3.726 3.960 0.001 0.000 0.280 265 G C -0.199 174.697 174.900 -0.006 0.000 1.067 265 G CA -0.297 44.800 45.100 -0.005 0.000 0.902 265 G HN 0.245 nan 8.290 nan 0.000 0.500 266 L N 0.204 121.422 121.223 -0.008 0.000 2.395 266 L HA 0.298 4.639 4.340 0.001 0.000 0.269 266 L C 1.139 178.002 176.870 -0.011 0.000 1.133 266 L CA -0.793 54.041 54.840 -0.010 0.000 0.812 266 L CB 0.621 42.671 42.059 -0.015 0.000 1.125 266 L HN 0.299 nan 8.230 nan 0.000 0.452 267 D N 1.962 122.356 120.400 -0.010 0.000 2.548 267 D HA -0.102 4.539 4.640 0.001 0.000 0.231 267 D C 0.796 177.086 176.300 -0.017 0.000 1.142 267 D CA 0.139 54.132 54.000 -0.011 0.000 0.866 267 D CB 1.053 41.848 40.800 -0.009 0.000 1.190 267 D HN 0.578 nan 8.370 nan 0.000 0.469 268 K N 2.048 122.439 120.400 -0.016 0.000 2.442 268 K HA -0.137 4.183 4.320 0.001 0.000 0.198 268 K C 1.402 177.988 176.600 -0.024 0.000 1.042 268 K CA 1.034 57.310 56.287 -0.019 0.000 0.958 268 K CB -0.055 32.436 32.500 -0.015 0.000 0.766 268 K HN 0.472 nan 8.250 nan 0.000 0.474 269 E N 1.115 121.302 120.200 -0.023 0.000 2.465 269 E HA 0.015 4.365 4.350 0.001 0.000 0.191 269 E C 0.007 176.584 176.600 -0.038 0.000 1.053 269 E CA -0.149 56.234 56.400 -0.029 0.000 0.869 269 E CB 0.002 29.689 29.700 -0.022 0.000 0.977 269 E HN 0.357 nan 8.360 nan 0.000 0.483 270 M N 2.777 122.354 119.600 -0.039 0.000 2.923 270 M HA 0.151 4.631 4.480 0.001 0.000 0.311 270 M C -0.404 175.855 176.300 -0.069 0.000 1.376 270 M CA -0.046 55.226 55.300 -0.047 0.000 1.468 270 M CB 0.770 33.349 32.600 -0.033 0.000 1.151 270 M HN 0.047 nan 8.290 nan 0.000 0.517 271 T N -1.801 112.694 114.554 -0.098 0.000 2.916 271 T HA 0.553 4.903 4.350 0.001 0.000 0.292 271 T C -2.370 172.185 174.700 -0.241 0.000 1.055 271 T CA -1.869 60.149 62.100 -0.137 0.000 1.009 271 T CB 1.878 70.677 68.868 -0.114 0.000 1.118 271 T HN 0.103 nan 8.240 nan 0.000 0.497 272 P HA -0.050 nan 4.420 nan 0.000 0.219 272 P C 1.294 177.981 177.300 -1.022 0.000 1.146 272 P CA 0.962 63.653 63.100 -0.681 0.000 0.808 272 P CB 0.078 31.443 31.700 -0.558 0.000 0.779 273 Q N -1.298 118.198 119.800 -0.507 0.000 2.119 273 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 273 Q C 2.160 178.052 176.000 -0.180 0.000 0.972 273 Q CA 1.191 56.831 55.803 -0.271 0.000 0.847 273 Q CB -0.990 27.690 28.738 -0.097 0.000 0.903 273 Q HN 0.254 nan 8.270 nan 0.000 0.433 274 M N -0.267 119.228 119.600 -0.176 0.000 2.175 274 M HA -0.096 4.384 4.480 0.001 0.000 0.264 274 M C 1.766 178.010 176.300 -0.095 0.000 1.063 274 M CA 1.211 56.452 55.300 -0.099 0.000 1.119 274 M CB -0.240 32.313 32.600 -0.078 0.000 1.377 274 M HN 0.376 nan 8.290 nan 0.000 0.415 275 L N 1.081 122.193 121.223 -0.186 0.000 1.970 275 L HA -0.189 4.151 4.340 0.001 0.000 0.212 275 L C 2.122 179.041 176.870 0.081 0.000 1.071 275 L CA 2.217 56.996 54.840 -0.101 0.000 0.751 275 L CB -1.174 40.774 42.059 -0.185 0.000 0.889 275 L HN 0.364 nan 8.230 nan 0.000 0.432 276 F N -0.610 119.332 119.950 -0.012 0.000 2.120 276 F HA -0.307 4.220 4.527 0.001 0.000 0.300 276 F C 2.649 178.441 175.800 -0.012 0.000 1.095 276 F CA 1.029 59.022 58.000 -0.013 0.000 1.249 276 F CB -0.445 38.548 39.000 -0.011 0.000 0.995 276 F HN 0.103 nan 8.300 nan 0.000 0.480 277 R N 0.322 120.917 120.500 0.159 0.000 2.081 277 R HA -0.122 4.219 4.340 0.001 0.000 0.235 277 R C 2.147 178.482 176.300 0.059 0.000 1.131 277 R CA 1.342 57.493 56.100 0.085 0.000 0.960 277 R CB -0.815 29.513 30.300 0.047 0.000 0.856 277 R HN 0.163 nan 8.270 nan 0.000 0.436 278 V N 0.427 120.369 119.914 0.047 0.000 2.324 278 V HA -0.303 3.818 4.120 0.001 0.000 0.250 278 V C 1.760 177.877 176.094 0.037 0.000 1.060 278 V CA 1.453 63.772 62.300 0.032 0.000 1.042 278 V CB -0.331 31.502 31.823 0.018 0.000 0.650 278 V HN 0.459 nan 8.190 nan 0.000 0.450 279 C N 0.749 120.088 119.300 0.065 0.000 2.492 279 C HA 0.576 5.036 4.460 0.001 0.000 0.317 279 C C 1.485 176.497 174.990 0.036 0.000 1.347 279 C CA -0.312 58.736 59.018 0.050 0.000 1.759 279 C CB -1.389 26.398 27.740 0.077 0.000 2.127 279 C HN 0.843 nan 8.230 nan 0.000 0.579 280 G N 1.607 110.429 108.800 0.036 0.000 2.370 280 G HA2 -0.253 3.708 3.960 0.001 0.000 0.295 280 G HA3 -0.253 3.708 3.960 0.001 0.000 0.295 280 G C 0.394 175.301 174.900 0.012 0.000 1.045 280 G CA 0.455 45.567 45.100 0.019 0.000 1.199 280 G HN 0.565 nan 8.290 nan 0.000 0.513 281 L N -0.637 120.605 121.223 0.031 0.000 2.209 281 L HA 0.183 4.523 4.340 0.001 0.000 0.207 281 L C 2.214 179.088 176.870 0.007 0.000 1.094 281 L CA 2.176 57.024 54.840 0.012 0.000 0.790 281 L CB -0.080 42.012 42.059 0.054 0.000 0.932 281 L HN 0.336 nan 8.230 nan 0.000 0.447 282 D N -0.206 120.205 120.400 0.018 0.000 2.117 282 D HA -0.166 4.474 4.640 0.001 0.000 0.198 282 D C 1.920 178.221 176.300 0.002 0.000 0.982 282 D CA 1.143 55.149 54.000 0.011 0.000 0.828 282 D CB 0.036 40.845 40.800 0.015 0.000 0.967 282 D HN 0.422 nan 8.370 nan 0.000 0.464 283 E N 0.788 120.988 120.200 -0.000 0.000 2.106 283 E HA -0.060 4.290 4.350 0.001 0.000 0.192 283 E C 2.209 178.802 176.600 -0.013 0.000 0.984 283 E CA 0.388 56.785 56.400 -0.006 0.000 0.806 283 E CB -0.235 29.462 29.700 -0.005 0.000 0.750 283 E HN 0.089 nan 8.360 nan 0.000 0.458 284 S N 0.770 116.458 115.700 -0.019 0.000 2.419 284 S HA -0.117 4.354 4.470 0.001 0.000 0.233 284 S C 1.917 176.500 174.600 -0.028 0.000 1.016 284 S CA 1.027 59.209 58.200 -0.030 0.000 0.974 284 S CB -0.098 63.074 63.200 -0.047 0.000 0.786 284 S HN 0.189 nan 8.310 nan 0.000 0.492 285 M N 0.689 120.276 119.600 -0.021 0.000 2.287 285 M HA 0.049 4.529 4.480 0.001 0.000 0.266 285 M C 1.922 178.215 176.300 -0.013 0.000 1.079 285 M CA 1.073 56.362 55.300 -0.017 0.000 1.146 285 M CB -0.026 32.568 32.600 -0.011 0.000 1.374 285 M HN 0.063 nan 8.290 nan 0.000 0.435 286 K N -0.546 119.848 120.400 -0.010 0.000 2.044 286 K HA -0.175 4.146 4.320 0.001 0.000 0.210 286 K C 1.745 178.339 176.600 -0.011 0.000 1.049 286 K CA 1.625 57.907 56.287 -0.008 0.000 0.927 286 K CB -0.454 32.042 32.500 -0.006 0.000 0.713 286 K HN 0.195 nan 8.250 nan 0.000 0.443 287 V N 1.437 121.343 119.914 -0.014 0.000 2.295 287 V HA -0.266 3.854 4.120 0.001 0.000 0.246 287 V C 1.945 178.029 176.094 -0.016 0.000 1.049 287 V CA 2.243 64.534 62.300 -0.015 0.000 1.024 287 V CB -0.451 31.361 31.823 -0.018 0.000 0.648 287 V HN 0.402 nan 8.190 nan 0.000 0.447 288 D N -0.388 120.000 120.400 -0.019 0.000 2.183 288 D HA -0.069 4.572 4.640 0.001 0.000 0.203 288 D C 2.080 178.371 176.300 -0.015 0.000 0.969 288 D CA 1.143 55.131 54.000 -0.020 0.000 0.842 288 D CB -0.076 40.709 40.800 -0.025 0.000 0.957 288 D HN 0.378 nan 8.370 nan 0.000 0.484 289 A N 0.071 122.883 122.820 -0.013 0.000 1.898 289 A HA -0.188 4.132 4.320 0.001 0.000 0.216 289 A C 2.169 179.748 177.584 -0.009 0.000 1.181 289 A CA 1.405 53.436 52.037 -0.010 0.000 0.620 289 A CB -0.770 18.226 19.000 -0.008 0.000 0.819 289 A HN 0.279 nan 8.150 nan 0.000 0.442 290 Q N -0.779 119.016 119.800 -0.009 0.000 2.197 290 Q HA -0.153 4.187 4.340 0.001 0.000 0.207 290 Q C 2.078 178.073 176.000 -0.008 0.000 0.984 290 Q CA 1.587 57.385 55.803 -0.008 0.000 0.869 290 Q CB -0.335 28.398 28.738 -0.008 0.000 0.906 290 Q HN 0.696 nan 8.270 nan 0.000 0.426 291 A N -0.127 122.687 122.820 -0.010 0.000 2.208 291 A HA 0.210 4.531 4.320 0.001 0.000 0.209 291 A C 0.980 178.559 177.584 -0.009 0.000 1.161 291 A CA 0.657 52.688 52.037 -0.010 0.000 0.782 291 A CB -0.113 18.879 19.000 -0.012 0.000 0.816 291 A HN 0.349 nan 8.150 nan 0.000 0.477 292 G N 0.000 108.795 108.800 -0.009 0.000 5.446 292 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 292 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 292 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925