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 2xkv_1_D DATA FIRST_RESID 21 DATA SEQUENCE AIPWGGNLEE VLEELEMALL AADVGLSATE EILQEVRASG RKDLKEAVKE DATA SEQUENCE KLVGMLEPDX XXXXXXXXXX XXXXXXPVEP KGRVVLVVGV NGVGKTTTIA DATA SEQUENCE KLGRYYQNLG KKVMFCAGDT FRAAGGTQLS EWGKRLSIPV IQGPEGTDPA DATA SEQUENCE ALAYDAVQAM KARGYDLLFV DTAGRLHTKH NLMEELKKVK RAIAKADPEE DATA SEQUENCE PKEVWLVLDA VTGQNGLEQA KKFHEAVGLT GVIVTKLDGT AKGGVLIPIV DATA SEQUENCE RTLKVPIKFV GVGEGPDDLQ PFDPEAFVEA LLED 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.507 177.584 -0.129 0.000 1.274 21 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 21 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 22 I N 3.834 124.283 120.570 -0.201 0.000 2.304 22 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 22 I C -1.903 173.866 176.117 -0.580 0.000 1.018 22 I CA -1.776 59.252 61.300 -0.454 0.000 1.260 22 I CB 1.750 39.331 38.000 -0.700 0.000 1.390 22 I HN 0.423 nan 8.210 nan 0.000 0.475 23 P HA 0.067 nan 4.420 nan 0.000 0.279 23 P C -1.424 175.705 177.300 -0.285 0.000 1.318 23 P CA -0.278 62.663 63.100 -0.266 0.000 0.819 23 P CB -0.024 31.586 31.700 -0.150 0.000 0.927 24 W N 2.937 124.230 121.300 -0.011 0.000 2.342 24 W HA 0.503 5.163 4.660 -0.000 0.000 0.310 24 W C 1.131 177.644 176.519 -0.009 0.000 1.128 24 W CA 0.190 57.528 57.345 -0.010 0.000 1.322 24 W CB 0.995 30.448 29.460 -0.012 0.000 1.251 24 W HN 0.702 nan 8.180 nan 0.000 0.439 25 G N 1.596 110.510 108.800 0.190 0.000 2.174 25 G HA2 0.002 3.962 3.960 -0.000 0.000 0.140 25 G HA3 0.002 3.962 3.960 -0.000 0.000 0.140 25 G C 0.176 175.110 174.900 0.058 0.000 1.031 25 G CA -0.521 44.646 45.100 0.113 0.000 0.728 25 G HN 0.864 nan 8.290 nan 0.000 0.496 26 G N 0.261 109.083 108.800 0.036 0.000 2.849 26 G HA2 0.573 4.533 3.960 -0.000 0.000 0.174 26 G HA3 0.573 4.533 3.960 -0.000 0.000 0.174 26 G C 0.247 175.153 174.900 0.010 0.000 1.370 26 G CA -0.005 45.100 45.100 0.008 0.000 1.040 26 G HN 0.912 nan 8.290 nan 0.000 0.582 27 N N -1.118 117.580 118.700 -0.004 0.000 2.445 27 N HA 0.283 5.023 4.740 -0.000 0.000 0.264 27 N C 0.912 176.420 175.510 -0.003 0.000 1.227 27 N CA -0.713 52.336 53.050 -0.002 0.000 0.963 27 N CB 1.548 40.031 38.487 -0.007 0.000 1.188 27 N HN 0.228 nan 8.380 nan 0.000 0.491 28 L N -0.266 120.959 121.223 0.003 0.000 2.191 28 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 28 L C 2.008 178.875 176.870 -0.006 0.000 1.103 28 L CA 1.683 56.527 54.840 0.006 0.000 0.769 28 L CB -0.721 41.344 42.059 0.010 0.000 0.908 28 L HN 0.846 nan 8.230 nan 0.000 0.438 29 E N -0.998 119.194 120.200 -0.013 0.000 2.170 29 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 29 E C 1.730 178.309 176.600 -0.034 0.000 0.981 29 E CA 0.677 57.065 56.400 -0.019 0.000 0.830 29 E CB 0.157 29.847 29.700 -0.017 0.000 0.775 29 E HN 0.599 nan 8.360 nan 0.000 0.470 30 E N -0.491 119.683 120.200 -0.044 0.000 2.340 30 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 30 E C 1.877 178.412 176.600 -0.109 0.000 0.996 30 E CA 0.219 56.578 56.400 -0.070 0.000 0.869 30 E CB 0.707 30.366 29.700 -0.068 0.000 0.835 30 E HN 0.110 nan 8.360 nan 0.000 0.493 31 V N 1.102 120.956 119.914 -0.100 0.000 2.535 31 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 31 V C 2.079 178.096 176.094 -0.128 0.000 1.045 31 V CA 1.121 63.329 62.300 -0.154 0.000 1.058 31 V CB -0.179 31.607 31.823 -0.063 0.000 0.689 31 V HN 0.243 nan 8.190 nan 0.000 0.461 32 L N -0.579 120.608 121.223 -0.059 0.000 2.395 32 L HA 0.015 4.355 4.340 -0.000 0.000 0.218 32 L C 2.513 179.355 176.870 -0.046 0.000 1.130 32 L CA 0.836 55.656 54.840 -0.033 0.000 0.826 32 L CB -0.294 41.760 42.059 -0.008 0.000 0.941 32 L HN 0.282 nan 8.230 nan 0.000 0.451 33 E N -0.096 120.066 120.200 -0.064 0.000 2.190 33 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 33 E C 1.819 178.371 176.600 -0.080 0.000 0.978 33 E CA 0.581 56.945 56.400 -0.060 0.000 0.839 33 E CB 0.291 29.959 29.700 -0.055 0.000 0.787 33 E HN 0.334 nan 8.360 nan 0.000 0.473 34 E N 0.506 120.632 120.200 -0.123 0.000 2.435 34 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 34 E C 1.897 178.406 176.600 -0.152 0.000 1.029 34 E CA 0.029 56.337 56.400 -0.152 0.000 0.865 34 E CB 0.189 29.755 29.700 -0.223 0.000 0.833 34 E HN 0.111 nan 8.360 nan 0.000 0.510 35 L N 0.945 122.090 121.223 -0.130 0.000 2.209 35 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 35 L C 2.082 178.933 176.870 -0.032 0.000 1.094 35 L CA 1.485 56.282 54.840 -0.071 0.000 0.790 35 L CB -0.037 42.007 42.059 -0.025 0.000 0.932 35 L HN -0.020 nan 8.230 nan 0.000 0.447 36 E N -1.007 119.172 120.200 -0.035 0.000 2.274 36 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 36 E C 2.130 178.714 176.600 -0.026 0.000 0.996 36 E CA 0.645 57.032 56.400 -0.022 0.000 0.840 36 E CB 0.009 29.697 29.700 -0.021 0.000 0.772 36 E HN 0.508 nan 8.360 nan 0.000 0.491 37 M N -0.554 119.022 119.600 -0.040 0.000 2.419 37 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 37 M C 1.857 178.135 176.300 -0.036 0.000 1.082 37 M CA 0.937 56.214 55.300 -0.040 0.000 1.119 37 M CB 0.282 32.850 32.600 -0.052 0.000 1.398 37 M HN 0.159 nan 8.290 nan 0.000 0.453 38 A N -0.323 122.475 122.820 -0.036 0.000 1.997 38 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 38 A C 1.810 179.382 177.584 -0.020 0.000 1.178 38 A CA 0.411 52.431 52.037 -0.029 0.000 0.698 38 A CB -0.303 18.683 19.000 -0.025 0.000 0.842 38 A HN 0.463 nan 8.150 nan 0.000 0.458 39 L N -0.621 120.595 121.223 -0.012 0.000 2.095 39 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 39 L C 2.164 179.030 176.870 -0.006 0.000 1.080 39 L CA 0.734 55.571 54.840 -0.005 0.000 0.759 39 L CB -0.328 41.735 42.059 0.007 0.000 0.914 39 L HN 0.307 nan 8.230 nan 0.000 0.439 40 L N -0.409 120.809 121.223 -0.007 0.000 2.465 40 L HA -0.051 4.289 4.340 -0.000 0.000 0.224 40 L C 2.245 179.110 176.870 -0.008 0.000 1.145 40 L CA 0.450 55.287 54.840 -0.006 0.000 0.834 40 L CB -0.355 41.700 42.059 -0.006 0.000 0.944 40 L HN 0.204 nan 8.230 nan 0.000 0.451 41 A N -0.740 122.072 122.820 -0.014 0.000 2.308 41 A HA 0.408 4.728 4.320 -0.000 0.000 0.217 41 A C 1.817 179.390 177.584 -0.018 0.000 1.216 41 A CA 0.683 52.710 52.037 -0.015 0.000 0.864 41 A CB -0.046 18.942 19.000 -0.020 0.000 0.902 41 A HN 0.249 nan 8.150 nan 0.000 0.499 42 A N -0.364 122.445 122.820 -0.019 0.000 2.465 42 A HA 0.375 4.695 4.320 -0.000 0.000 0.255 42 A C 0.102 177.682 177.584 -0.007 0.000 1.274 42 A CA 0.354 52.376 52.037 -0.025 0.000 0.920 42 A CB -0.160 18.812 19.000 -0.047 0.000 1.033 42 A HN 0.359 nan 8.150 nan 0.000 0.516 43 D N -0.608 119.792 120.400 -0.000 0.000 2.746 43 D HA -0.152 4.488 4.640 -0.000 0.000 0.236 43 D C 0.861 177.171 176.300 0.016 0.000 1.129 43 D CA 0.750 54.755 54.000 0.008 0.000 0.691 43 D CB -1.598 39.209 40.800 0.010 0.000 1.077 43 D HN 0.268 nan 8.370 nan 0.000 0.432 44 V N -0.482 119.441 119.914 0.015 0.000 2.239 44 V HA 0.237 4.357 4.120 -0.000 0.000 0.236 44 V C 1.725 177.830 176.094 0.019 0.000 1.040 44 V CA 2.021 64.335 62.300 0.023 0.000 0.996 44 V CB -0.108 31.729 31.823 0.023 0.000 0.640 44 V HN 0.608 nan 8.190 nan 0.000 0.456 45 G N -2.227 106.582 108.800 0.014 0.000 2.340 45 G HA2 0.364 4.324 3.960 -0.000 0.000 0.299 45 G HA3 0.364 4.324 3.960 -0.000 0.000 0.299 45 G C -0.476 174.431 174.900 0.011 0.000 1.291 45 G CA -0.209 44.898 45.100 0.012 0.000 0.841 45 G HN 0.124 nan 8.290 nan 0.000 0.500 46 L N -0.496 120.734 121.223 0.011 0.000 2.265 46 L HA 0.269 4.609 4.340 -0.000 0.000 0.195 46 L C 2.613 179.489 176.870 0.010 0.000 1.083 46 L CA 1.249 56.095 54.840 0.010 0.000 0.798 46 L CB -0.348 41.717 42.059 0.010 0.000 0.989 46 L HN 0.521 nan 8.230 nan 0.000 0.472 47 S N -0.454 115.253 115.700 0.011 0.000 2.548 47 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 47 S C 1.775 176.382 174.600 0.012 0.000 0.976 47 S CA 0.639 58.845 58.200 0.011 0.000 0.908 47 S CB 0.174 63.380 63.200 0.010 0.000 0.781 47 S HN 0.342 nan 8.310 nan 0.000 0.519 48 A N 0.512 123.340 122.820 0.013 0.000 1.935 48 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 48 A C 2.130 179.725 177.584 0.018 0.000 1.178 48 A CA 1.542 53.588 52.037 0.016 0.000 0.640 48 A CB -0.924 18.087 19.000 0.017 0.000 0.825 48 A HN 0.524 nan 8.150 nan 0.000 0.447 49 T N -0.712 113.851 114.554 0.016 0.000 3.014 49 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 49 T C 1.672 176.381 174.700 0.014 0.000 1.078 49 T CA 1.166 63.275 62.100 0.016 0.000 1.135 49 T CB 0.006 68.881 68.868 0.012 0.000 0.895 49 T HN 0.633 nan 8.240 nan 0.000 0.480 50 E N 0.880 121.087 120.200 0.012 0.000 2.285 50 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 50 E C 2.064 178.672 176.600 0.013 0.000 0.997 50 E CA 0.450 56.856 56.400 0.011 0.000 0.845 50 E CB 0.136 29.841 29.700 0.009 0.000 0.782 50 E HN 0.527 nan 8.360 nan 0.000 0.491 51 E N 0.001 120.210 120.200 0.014 0.000 2.230 51 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 51 E C 1.846 178.456 176.600 0.018 0.000 0.987 51 E CA 0.337 56.747 56.400 0.015 0.000 0.841 51 E CB 0.202 29.911 29.700 0.015 0.000 0.783 51 E HN 0.301 nan 8.360 nan 0.000 0.481 52 I N 0.594 121.177 120.570 0.021 0.000 2.406 52 I HA -0.207 3.963 4.170 -0.000 0.000 0.249 52 I C 2.092 178.224 176.117 0.026 0.000 1.122 52 I CA 0.633 61.949 61.300 0.026 0.000 1.431 52 I CB -0.046 37.972 38.000 0.031 0.000 1.087 52 I HN 0.124 nan 8.210 nan 0.000 0.424 53 L N 0.138 121.375 121.223 0.022 0.000 2.201 53 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 53 L C 2.333 179.214 176.870 0.018 0.000 1.105 53 L CA 1.171 56.023 54.840 0.020 0.000 0.775 53 L CB -0.428 41.640 42.059 0.014 0.000 0.913 53 L HN 0.318 nan 8.230 nan 0.000 0.440 54 Q N -0.532 119.277 119.800 0.016 0.000 2.389 54 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 54 Q C 1.594 177.603 176.000 0.015 0.000 0.944 54 Q CA 0.588 56.399 55.803 0.014 0.000 0.908 54 Q CB 0.276 29.021 28.738 0.012 0.000 1.002 54 Q HN 0.543 nan 8.270 nan 0.000 0.493 55 E N -0.286 119.925 120.200 0.018 0.000 2.340 55 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 55 E C 1.680 178.292 176.600 0.021 0.000 0.996 55 E CA 0.465 56.876 56.400 0.018 0.000 0.869 55 E CB 0.566 30.277 29.700 0.019 0.000 0.835 55 E HN 0.092 nan 8.360 nan 0.000 0.493 56 V N 0.806 120.735 119.914 0.025 0.000 2.878 56 V HA -0.057 4.063 4.120 -0.000 0.000 0.250 56 V C 1.996 178.106 176.094 0.027 0.000 1.075 56 V CA 1.012 63.330 62.300 0.031 0.000 1.096 56 V CB -0.254 31.595 31.823 0.043 0.000 0.724 56 V HN 0.110 nan 8.190 nan 0.000 0.467 57 R N 0.575 121.088 120.500 0.022 0.000 2.193 57 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 57 R C 1.761 178.070 176.300 0.015 0.000 1.055 57 R CA 1.083 57.194 56.100 0.018 0.000 0.995 57 R CB -0.147 30.162 30.300 0.014 0.000 0.893 57 R HN 0.483 nan 8.270 nan 0.000 0.459 58 A N -0.522 122.306 122.820 0.014 0.000 2.465 58 A HA 0.148 4.468 4.320 -0.000 0.000 0.255 58 A C 1.481 179.072 177.584 0.012 0.000 1.274 58 A CA -0.090 51.954 52.037 0.012 0.000 0.920 58 A CB 0.343 19.349 19.000 0.011 0.000 1.033 58 A HN 0.133 nan 8.150 nan 0.000 0.516 59 S N -0.114 115.595 115.700 0.014 0.000 2.370 59 S HA 0.389 4.859 4.470 -0.000 0.000 0.214 59 S C 1.228 175.835 174.600 0.013 0.000 1.033 59 S CA 1.383 59.591 58.200 0.013 0.000 0.941 59 S CB -0.246 62.963 63.200 0.016 0.000 0.886 59 S HN 1.889 nan 8.310 nan 0.000 0.521 60 G N 1.703 110.512 108.800 0.015 0.000 2.851 60 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.272 60 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.272 60 G C -0.382 174.526 174.900 0.014 0.000 1.100 60 G CA 0.122 45.231 45.100 0.014 0.000 1.197 60 G HN 0.654 nan 8.290 nan 0.000 0.561 61 R N 0.329 120.840 120.500 0.018 0.000 2.673 61 R HA 0.578 4.918 4.340 -0.000 0.000 0.281 61 R C 1.066 177.379 176.300 0.023 0.000 0.991 61 R CA -1.035 55.074 56.100 0.016 0.000 0.896 61 R CB 0.942 31.249 30.300 0.013 0.000 1.201 61 R HN 0.070 nan 8.270 nan 0.000 0.457 62 K N 1.092 121.503 120.400 0.018 0.000 2.076 62 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 62 K C -0.360 176.258 176.600 0.030 0.000 1.051 62 K CA 1.100 57.402 56.287 0.024 0.000 0.949 62 K CB 0.119 32.629 32.500 0.017 0.000 0.726 62 K HN 0.538 nan 8.250 nan 0.000 0.443 63 D N 1.151 121.559 120.400 0.014 0.000 2.435 63 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 63 D C 0.680 176.980 176.300 -0.001 0.000 1.215 63 D CA 0.051 54.051 54.000 -0.001 0.000 0.947 63 D CB 0.165 40.950 40.800 -0.025 0.000 1.048 63 D HN 0.043 nan 8.370 nan 0.000 0.512 64 L N 2.733 123.983 121.223 0.046 0.000 2.599 64 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 64 L C 2.184 179.044 176.870 -0.017 0.000 1.141 64 L CA 0.291 55.186 54.840 0.092 0.000 0.877 64 L CB -0.013 42.177 42.059 0.218 0.000 1.009 64 L HN 0.311 nan 8.230 nan 0.000 0.447 65 K N 0.240 120.498 120.400 -0.237 0.000 2.186 65 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 65 K C 1.789 178.134 176.600 -0.426 0.000 1.052 65 K CA 0.789 56.666 56.287 -0.683 0.000 0.965 65 K CB 0.436 32.507 32.500 -0.716 0.000 0.746 65 K HN 0.022 nan 8.250 nan 0.000 0.457 66 E N -0.371 119.692 120.200 -0.229 0.000 2.415 66 E HA 0.149 4.499 4.350 -0.000 0.000 0.197 66 E C 1.209 177.753 176.600 -0.093 0.000 1.007 66 E CA 0.451 56.761 56.400 -0.152 0.000 0.890 66 E CB 0.422 30.055 29.700 -0.112 0.000 0.891 66 E HN 0.334 nan 8.360 nan 0.000 0.496 67 A N -0.155 122.624 122.820 -0.069 0.000 1.929 67 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 67 A C 2.108 179.687 177.584 -0.007 0.000 1.176 67 A CA 1.275 53.298 52.037 -0.023 0.000 0.628 67 A CB -0.237 18.765 19.000 0.004 0.000 0.816 67 A HN 0.166 nan 8.150 nan 0.000 0.444 68 V N -0.136 119.774 119.914 -0.007 0.000 2.788 68 V HA -0.121 3.999 4.120 -0.000 0.000 0.251 68 V C 2.184 178.279 176.094 0.001 0.000 1.068 68 V CA 1.758 64.074 62.300 0.026 0.000 1.090 68 V CB -0.543 31.337 31.823 0.096 0.000 0.710 68 V HN 0.472 nan 8.190 nan 0.000 0.467 69 K N 0.216 120.590 120.400 -0.044 0.000 2.155 69 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 69 K C 2.005 178.590 176.600 -0.025 0.000 1.052 69 K CA 1.188 57.447 56.287 -0.046 0.000 0.948 69 K CB -0.040 32.405 32.500 -0.092 0.000 0.728 69 K HN 0.532 nan 8.250 nan 0.000 0.448 70 E N 0.290 120.475 120.200 -0.024 0.000 2.358 70 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 70 E C 1.602 178.203 176.600 0.002 0.000 1.010 70 E CA 0.486 56.879 56.400 -0.013 0.000 0.856 70 E CB 0.343 30.033 29.700 -0.017 0.000 0.795 70 E HN 0.086 nan 8.360 nan 0.000 0.504 71 K N 0.308 120.713 120.400 0.009 0.000 2.211 71 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 71 K C 1.972 178.589 176.600 0.030 0.000 1.052 71 K CA 0.388 56.686 56.287 0.019 0.000 0.973 71 K CB 0.144 32.657 32.500 0.023 0.000 0.766 71 K HN 0.174 nan 8.250 nan 0.000 0.466 72 L N 0.708 121.952 121.223 0.034 0.000 2.395 72 L HA -0.050 4.290 4.340 -0.000 0.000 0.218 72 L C 2.038 178.949 176.870 0.068 0.000 1.130 72 L CA 0.247 55.120 54.840 0.054 0.000 0.826 72 L CB 0.003 42.097 42.059 0.058 0.000 0.941 72 L HN -0.161 nan 8.230 nan 0.000 0.451 73 V N -0.545 119.397 119.914 0.046 0.000 2.649 73 V HA -0.029 4.091 4.120 -0.000 0.000 0.248 73 V C 2.421 178.543 176.094 0.047 0.000 1.054 73 V CA 1.586 63.915 62.300 0.048 0.000 1.073 73 V CB -0.468 31.365 31.823 0.017 0.000 0.699 73 V HN 0.508 nan 8.190 nan 0.000 0.463 74 G N -0.932 107.889 108.800 0.034 0.000 2.572 74 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 74 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 74 G C 1.426 176.344 174.900 0.030 0.000 1.133 74 G CA 0.291 45.408 45.100 0.028 0.000 0.791 74 G HN 0.301 nan 8.290 nan 0.000 0.538 75 M N -0.252 119.372 119.600 0.040 0.000 2.435 75 M HA 0.318 4.798 4.480 -0.000 0.000 0.265 75 M C 2.230 178.555 176.300 0.040 0.000 1.104 75 M CA 0.607 55.929 55.300 0.038 0.000 1.140 75 M CB -0.282 32.345 32.600 0.045 0.000 1.372 75 M HN 0.202 nan 8.290 nan 0.000 0.456 76 L N -0.705 120.556 121.223 0.065 0.000 2.298 76 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 76 L C 0.616 177.510 176.870 0.040 0.000 1.084 76 L CA 0.398 55.279 54.840 0.069 0.000 0.816 76 L CB 0.090 42.255 42.059 0.178 0.000 0.967 76 L HN 0.068 nan 8.230 nan 0.000 0.460 77 E N 1.859 122.088 120.200 0.048 0.000 2.174 77 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 77 E C -2.128 174.480 176.600 0.013 0.000 0.992 77 E CA -1.934 54.484 56.400 0.031 0.000 0.803 77 E CB 1.015 30.739 29.700 0.039 0.000 1.090 77 E HN 0.035 nan 8.360 nan 0.000 0.396 78 P HA 0.340 nan 4.420 nan 0.000 0.274 78 P C -0.344 176.960 177.300 0.007 0.000 1.237 78 P CA 0.125 63.225 63.100 0.001 0.000 0.793 78 P CB 0.797 32.494 31.700 -0.004 0.000 0.977 98 V N 1.555 121.612 119.914 0.239 0.000 2.385 98 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 98 V C 0.387 176.721 176.094 0.399 0.000 1.043 98 V CA -0.235 62.187 62.300 0.202 0.000 0.906 98 V CB 1.163 32.963 31.823 -0.040 0.000 0.995 98 V HN 0.421 nan 8.190 nan 0.000 0.467 99 E N 5.136 125.518 120.200 0.304 0.000 2.151 99 E HA 0.466 4.816 4.350 -0.000 0.000 0.275 99 E C -2.323 174.438 176.600 0.269 0.000 0.936 99 E CA -1.742 54.848 56.400 0.317 0.000 0.777 99 E CB 1.969 31.792 29.700 0.206 0.000 1.108 99 E HN 0.513 nan 8.360 nan 0.000 0.401 100 P HA 0.157 nan 4.420 nan 0.000 0.272 100 P C 0.457 177.798 177.300 0.068 0.000 1.230 100 P CA -0.236 62.962 63.100 0.163 0.000 0.788 100 P CB 1.009 32.724 31.700 0.024 0.000 0.949 101 K N 0.124 120.545 120.400 0.036 0.000 2.243 101 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 101 K C 1.194 177.776 176.600 -0.030 0.000 1.051 101 K CA 0.702 56.996 56.287 0.011 0.000 0.970 101 K CB -0.007 32.503 32.500 0.016 0.000 0.755 101 K HN 0.609 nan 8.250 nan 0.000 0.465 102 G N -0.452 108.301 108.800 -0.078 0.000 3.176 102 G HA2 0.278 4.238 3.960 -0.000 0.000 0.272 102 G HA3 0.278 4.238 3.960 -0.000 0.000 0.272 102 G C -0.097 174.713 174.900 -0.150 0.000 1.349 102 G CA -0.546 44.492 45.100 -0.104 0.000 0.953 102 G HN -0.089 nan 8.290 nan 0.000 0.559 103 R N -1.625 118.781 120.500 -0.157 0.000 2.142 103 R HA 0.202 4.542 4.340 -0.000 0.000 0.204 103 R C 0.222 176.359 176.300 -0.271 0.000 1.059 103 R CA 0.273 56.260 56.100 -0.188 0.000 1.055 103 R CB 0.147 30.373 30.300 -0.122 0.000 0.976 103 R HN 0.224 nan 8.270 nan 0.000 0.483 104 V N 2.851 122.624 119.914 -0.234 0.000 2.406 104 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 104 V C -0.015 175.887 176.094 -0.320 0.000 1.043 104 V CA -0.419 61.727 62.300 -0.256 0.000 0.915 104 V CB 1.556 33.286 31.823 -0.155 0.000 0.988 104 V HN -0.104 nan 8.190 nan 0.000 0.466 105 V N 6.119 125.773 119.914 -0.434 0.000 2.513 105 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 105 V C -0.343 175.606 176.094 -0.243 0.000 1.035 105 V CA -0.709 61.306 62.300 -0.476 0.000 0.889 105 V CB 1.843 33.194 31.823 -0.787 0.000 0.988 105 V HN 0.667 nan 8.190 nan 0.000 0.440 106 L N 5.918 127.034 121.223 -0.178 0.000 2.276 106 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 106 L C -0.385 176.508 176.870 0.037 0.000 1.024 106 L CA 0.103 54.918 54.840 -0.042 0.000 0.826 106 L CB 1.450 43.492 42.059 -0.027 0.000 1.211 106 L HN 0.482 nan 8.230 nan 0.000 0.422 107 V N 6.457 126.431 119.914 0.100 0.000 2.348 107 V HA 0.482 4.602 4.120 -0.000 0.000 0.270 107 V C 0.138 176.294 176.094 0.102 0.000 1.037 107 V CA -0.473 61.915 62.300 0.147 0.000 0.872 107 V CB 1.101 33.023 31.823 0.164 0.000 1.002 107 V HN 0.606 nan 8.190 nan 0.000 0.464 108 V N 2.380 122.354 119.914 0.101 0.000 3.103 108 V HA 1.161 5.281 4.120 -0.000 0.000 0.318 108 V C 0.301 176.371 176.094 -0.040 0.000 1.114 108 V CA -0.134 62.218 62.300 0.087 0.000 1.020 108 V CB 1.597 33.544 31.823 0.206 0.000 1.085 108 V HN 1.092 nan 8.190 nan 0.000 0.446 109 G N -0.304 108.448 108.800 -0.081 0.000 2.320 109 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 109 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 109 G C -0.883 173.969 174.900 -0.080 0.000 1.306 109 G CA 0.122 45.101 45.100 -0.202 0.000 0.836 109 G HN 1.798 nan 8.290 nan 0.000 0.517 110 V N -1.918 117.949 119.914 -0.078 0.000 3.815 110 V HA 0.765 4.885 4.120 -0.000 0.000 0.284 110 V C 0.253 176.374 176.094 0.045 0.000 1.266 110 V CA -1.201 61.123 62.300 0.040 0.000 0.923 110 V CB 0.863 32.711 31.823 0.042 0.000 1.267 110 V HN 0.647 nan 8.190 nan 0.000 0.461 111 N N -0.007 118.732 118.700 0.065 0.000 2.479 111 N HA 0.598 5.338 4.740 -0.000 0.000 0.285 111 N C 0.657 176.188 175.510 0.034 0.000 1.075 111 N CA 0.593 53.677 53.050 0.057 0.000 0.967 111 N CB 1.265 39.798 38.487 0.076 0.000 1.137 111 N HN 1.415 nan 8.380 nan 0.000 0.472 112 G N -0.310 108.504 108.800 0.024 0.000 2.159 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 112 G C 0.733 175.631 174.900 -0.004 0.000 0.977 112 G CA 0.600 45.708 45.100 0.012 0.000 0.652 112 G HN 0.577 nan 8.290 nan 0.000 0.531 113 V N -2.789 117.116 119.914 -0.015 0.000 2.825 113 V HA 0.624 4.744 4.120 -0.000 0.000 0.246 113 V C 1.728 177.795 176.094 -0.045 0.000 1.068 113 V CA 1.107 63.386 62.300 -0.034 0.000 1.088 113 V CB -0.078 31.714 31.823 -0.051 0.000 0.733 113 V HN 2.279 nan 8.190 nan 0.000 0.468 114 G N 1.351 110.124 108.800 -0.045 0.000 2.963 114 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.262 114 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.262 114 G C 0.090 174.935 174.900 -0.092 0.000 1.043 114 G CA 0.280 45.340 45.100 -0.067 0.000 1.223 114 G HN 0.503 nan 8.290 nan 0.000 0.574 115 K N -0.272 120.082 120.400 -0.077 0.000 2.116 115 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 115 K C 2.477 178.996 176.600 -0.134 0.000 1.052 115 K CA 1.596 57.833 56.287 -0.082 0.000 0.952 115 K CB 0.043 32.518 32.500 -0.041 0.000 0.729 115 K HN 0.420 nan 8.250 nan 0.000 0.446 116 T N 0.592 115.059 114.554 -0.145 0.000 3.023 116 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 116 T C 1.704 176.194 174.700 -0.350 0.000 1.093 116 T CA 1.239 63.212 62.100 -0.211 0.000 1.129 116 T CB -0.091 68.696 68.868 -0.136 0.000 0.899 116 T HN 0.215 nan 8.240 nan 0.000 0.491 117 T N 1.663 116.025 114.554 -0.320 0.000 3.014 117 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 117 T C 2.207 176.666 174.700 -0.401 0.000 1.078 117 T CA 0.944 62.788 62.100 -0.427 0.000 1.135 117 T CB -0.337 68.362 68.868 -0.282 0.000 0.895 117 T HN 0.384 nan 8.240 nan 0.000 0.480 118 T N 2.184 116.560 114.554 -0.297 0.000 2.942 118 T HA 0.182 4.532 4.350 -0.000 0.000 0.265 118 T C 1.930 176.436 174.700 -0.324 0.000 1.062 118 T CA 0.563 62.506 62.100 -0.261 0.000 1.139 118 T CB -0.257 68.510 68.868 -0.170 0.000 0.883 118 T HN 0.339 nan 8.240 nan 0.000 0.468 119 I N 1.445 121.786 120.570 -0.382 0.000 2.546 119 I HA -0.027 4.143 4.170 -0.000 0.000 0.255 119 I C 2.749 178.532 176.117 -0.558 0.000 1.163 119 I CA 0.611 61.596 61.300 -0.525 0.000 1.457 119 I CB -0.324 37.345 38.000 -0.552 0.000 1.092 119 I HN 0.179 nan 8.210 nan 0.000 0.434 120 A N 0.752 123.264 122.820 -0.513 0.000 2.067 120 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 120 A C 2.232 179.689 177.584 -0.213 0.000 1.156 120 A CA 1.080 52.880 52.037 -0.394 0.000 0.683 120 A CB -0.206 18.307 19.000 -0.812 0.000 0.808 120 A HN 0.318 nan 8.150 nan 0.000 0.455 121 K N -0.563 119.676 120.400 -0.268 0.000 2.211 121 K HA 0.235 4.555 4.320 -0.000 0.000 0.201 121 K C 1.380 177.881 176.600 -0.164 0.000 1.052 121 K CA 0.528 56.699 56.287 -0.193 0.000 0.973 121 K CB -0.117 32.238 32.500 -0.242 0.000 0.766 121 K HN 0.377 nan 8.250 nan 0.000 0.466 122 L N 0.228 121.312 121.223 -0.231 0.000 2.478 122 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 122 L C 2.089 179.006 176.870 0.079 0.000 1.140 122 L CA 0.627 55.357 54.840 -0.183 0.000 0.842 122 L CB -0.128 41.655 42.059 -0.461 0.000 0.953 122 L HN 0.287 nan 8.230 nan 0.000 0.452 123 G N -0.648 108.232 108.800 0.134 0.000 2.683 123 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.213 123 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.213 123 G C 1.696 176.731 174.900 0.225 0.000 1.142 123 G CA -0.033 45.258 45.100 0.317 0.000 0.793 123 G HN 0.159 nan 8.290 nan 0.000 0.534 124 R N -0.746 119.855 120.500 0.168 0.000 2.112 124 R HA 0.134 4.474 4.340 -0.000 0.000 0.216 124 R C 1.925 178.295 176.300 0.118 0.000 1.080 124 R CA 0.439 56.618 56.100 0.131 0.000 0.996 124 R CB -0.759 29.607 30.300 0.110 0.000 0.902 124 R HN 0.300 nan 8.270 nan 0.000 0.449 125 Y N -0.517 119.750 120.300 -0.055 0.000 2.200 125 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 125 Y C 0.963 176.758 175.900 -0.174 0.000 1.137 125 Y CA 1.669 59.661 58.100 -0.179 0.000 1.163 125 Y CB -0.097 38.130 38.460 -0.389 0.000 0.988 125 Y HN 0.092 nan 8.280 nan 0.000 0.518 126 Y N 0.357 120.713 120.300 0.094 0.000 2.517 126 Y HA -0.072 4.478 4.550 -0.000 0.000 0.281 126 Y C 2.355 178.273 175.900 0.030 0.000 1.125 126 Y CA 0.960 59.096 58.100 0.060 0.000 1.283 126 Y CB -0.377 38.217 38.460 0.222 0.000 1.042 126 Y HN 0.365 nan 8.280 nan 0.000 0.547 127 Q N -0.692 119.202 119.800 0.157 0.000 2.389 127 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 127 Q C 0.921 176.944 176.000 0.038 0.000 0.944 127 Q CA 0.985 56.846 55.803 0.096 0.000 0.908 127 Q CB -0.110 28.678 28.738 0.085 0.000 1.002 127 Q HN 0.256 nan 8.270 nan 0.000 0.493 128 N N 0.589 119.284 118.700 -0.007 0.000 2.446 128 N HA 0.076 4.816 4.740 -0.000 0.000 0.179 128 N C 1.577 177.056 175.510 -0.051 0.000 1.054 128 N CA 0.578 53.606 53.050 -0.036 0.000 0.905 128 N CB 0.247 38.696 38.487 -0.064 0.000 0.973 128 N HN 0.309 nan 8.380 nan 0.000 0.448 129 L N -0.929 120.259 121.223 -0.058 0.000 2.102 129 L HA 0.188 4.528 4.340 -0.000 0.000 0.202 129 L C 1.249 178.124 176.870 0.008 0.000 1.076 129 L CA 0.966 55.781 54.840 -0.040 0.000 0.761 129 L CB -0.013 42.019 42.059 -0.045 0.000 0.921 129 L HN 0.224 nan 8.230 nan 0.000 0.444 130 G N -0.445 108.376 108.800 0.036 0.000 2.598 130 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.221 130 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.221 130 G C -0.348 174.581 174.900 0.049 0.000 1.019 130 G CA -0.687 44.433 45.100 0.034 0.000 0.912 130 G HN -0.094 nan 8.290 nan 0.000 0.574 131 K N 0.602 121.054 120.400 0.085 0.000 2.164 131 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 131 K C -0.281 176.369 176.600 0.082 0.000 0.951 131 K CA -0.730 55.610 56.287 0.089 0.000 0.844 131 K CB 2.192 34.774 32.500 0.138 0.000 1.099 131 K HN 0.143 nan 8.250 nan 0.000 0.435 132 K N 2.310 122.747 120.400 0.062 0.000 2.266 132 K HA 0.227 4.547 4.320 -0.000 0.000 0.274 132 K C -0.645 176.075 176.600 0.200 0.000 1.090 132 K CA -0.375 55.966 56.287 0.091 0.000 0.925 132 K CB 0.617 33.098 32.500 -0.031 0.000 1.225 132 K HN 0.246 nan 8.250 nan 0.000 0.458 133 V N 5.450 125.460 119.914 0.159 0.000 2.617 133 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 133 V C 0.043 176.112 176.094 -0.042 0.000 1.048 133 V CA -0.780 61.579 62.300 0.099 0.000 0.964 133 V CB 1.321 33.215 31.823 0.119 0.000 1.004 133 V HN 0.777 nan 8.190 nan 0.000 0.466 134 M N 2.892 122.415 119.600 -0.128 0.000 2.326 134 M HA 0.695 5.175 4.480 -0.000 0.000 0.292 134 M C -1.830 174.457 176.300 -0.022 0.000 1.081 134 M CA -0.381 54.748 55.300 -0.285 0.000 0.919 134 M CB 2.034 34.273 32.600 -0.602 0.000 1.634 134 M HN 0.281 nan 8.290 nan 0.000 0.451 135 F N 1.559 121.516 119.950 0.011 0.000 2.380 135 F HA 0.761 5.288 4.527 -0.000 0.000 0.321 135 F C 0.223 176.030 175.800 0.012 0.000 1.103 135 F CA -1.734 56.299 58.000 0.055 0.000 1.067 135 F CB 1.659 40.698 39.000 0.065 0.000 1.265 135 F HN 0.856 nan 8.300 nan 0.000 0.517 136 C N 1.841 121.291 119.300 0.251 0.000 2.607 136 C HA 0.816 5.276 4.460 -0.000 0.000 0.350 136 C C -0.503 174.539 174.990 0.087 0.000 1.101 136 C CA -0.647 58.445 59.018 0.122 0.000 1.282 136 C CB -0.283 27.506 27.740 0.080 0.000 1.825 136 C HN 0.990 nan 8.230 nan 0.000 0.460 137 A N 3.462 126.326 122.820 0.072 0.000 2.328 137 A HA 0.705 5.025 4.320 -0.000 0.000 0.284 137 A C 0.793 178.406 177.584 0.048 0.000 1.160 137 A CA 0.342 52.410 52.037 0.052 0.000 0.818 137 A CB 0.398 19.432 19.000 0.057 0.000 1.087 137 A HN 1.768 nan 8.150 nan 0.000 0.504 138 G N 0.972 109.798 108.800 0.043 0.000 4.773 138 G HA2 0.354 4.314 3.960 -0.000 0.000 0.269 138 G HA3 0.354 4.314 3.960 -0.000 0.000 0.269 138 G C -0.602 174.332 174.900 0.056 0.000 0.992 138 G CA -0.029 45.099 45.100 0.047 0.000 0.775 138 G HN 0.610 nan 8.290 nan 0.000 0.471 139 D N 1.299 121.736 120.400 0.061 0.000 2.683 139 D HA 0.238 4.878 4.640 -0.000 0.000 0.309 139 D C 1.684 178.040 176.300 0.094 0.000 1.238 139 D CA -0.119 53.930 54.000 0.081 0.000 0.936 139 D CB 0.559 41.396 40.800 0.061 0.000 1.001 139 D HN 0.125 nan 8.370 nan 0.000 0.505 140 T N -1.849 112.774 114.554 0.115 0.000 3.060 140 T HA 0.034 4.384 4.350 -0.000 0.000 0.249 140 T C 1.554 176.344 174.700 0.151 0.000 1.079 140 T CA -0.212 61.953 62.100 0.108 0.000 1.013 140 T CB -0.257 68.666 68.868 0.092 0.000 0.975 140 T HN 0.140 nan 8.240 nan 0.000 0.518 141 F N 2.031 121.991 119.950 0.017 0.000 2.270 141 F HA 0.421 4.948 4.527 -0.000 0.000 0.295 141 F C 1.161 176.971 175.800 0.017 0.000 1.087 141 F CA -0.284 57.726 58.000 0.016 0.000 1.365 141 F CB 0.101 39.111 39.000 0.017 0.000 1.056 141 F HN -0.024 nan 8.300 nan 0.000 0.506 142 R N 0.587 121.136 120.500 0.082 0.000 2.500 142 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 142 R C -0.631 175.658 176.300 -0.018 0.000 1.026 142 R CA -0.275 55.822 56.100 -0.004 0.000 1.058 142 R CB 1.034 31.375 30.300 0.068 0.000 1.078 142 R HN 0.119 nan 8.270 nan 0.000 0.509 143 A N 2.161 124.958 122.820 -0.038 0.000 2.409 143 A HA 0.433 4.753 4.320 -0.000 0.000 0.267 143 A C 0.738 178.324 177.584 0.003 0.000 1.127 143 A CA 0.512 52.535 52.037 -0.023 0.000 0.795 143 A CB 0.311 19.291 19.000 -0.034 0.000 1.061 143 A HN 1.174 nan 8.150 nan 0.000 0.502 144 A N 1.697 124.524 122.820 0.012 0.000 2.860 144 A HA -0.099 4.221 4.320 -0.000 0.000 0.267 144 A C 1.585 179.191 177.584 0.037 0.000 1.421 144 A CA 1.839 53.891 52.037 0.025 0.000 0.831 144 A CB -1.715 17.299 19.000 0.024 0.000 1.041 144 A HN 2.202 nan 8.150 nan 0.000 0.623 145 G N -1.039 107.784 108.800 0.037 0.000 2.459 145 G HA2 0.315 4.275 3.960 -0.000 0.000 0.213 145 G HA3 0.315 4.275 3.960 -0.000 0.000 0.213 145 G C 1.350 176.277 174.900 0.045 0.000 1.155 145 G CA 0.921 46.047 45.100 0.043 0.000 0.811 145 G HN 1.494 nan 8.290 nan 0.000 0.534 146 G N -0.131 108.697 108.800 0.047 0.000 2.880 146 G HA2 0.150 4.110 3.960 -0.000 0.000 0.209 146 G HA3 0.150 4.110 3.960 -0.000 0.000 0.209 146 G C 1.392 176.325 174.900 0.056 0.000 1.157 146 G CA 1.269 46.399 45.100 0.050 0.000 0.779 146 G HN 0.340 nan 8.290 nan 0.000 0.539 147 T N -0.502 114.085 114.554 0.055 0.000 3.044 147 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 147 T C 1.978 176.726 174.700 0.081 0.000 1.081 147 T CA 0.232 62.367 62.100 0.059 0.000 1.040 147 T CB 0.386 69.281 68.868 0.044 0.000 0.962 147 T HN 0.304 nan 8.240 nan 0.000 0.506 148 Q N 0.352 120.207 119.800 0.093 0.000 2.187 148 Q HA 0.085 4.425 4.340 -0.000 0.000 0.199 148 Q C 1.920 178.053 176.000 0.222 0.000 0.957 148 Q CA 0.735 56.627 55.803 0.148 0.000 0.857 148 Q CB -0.053 28.754 28.738 0.116 0.000 0.929 148 Q HN 0.321 nan 8.270 nan 0.000 0.453 149 L N -0.102 121.200 121.223 0.133 0.000 2.418 149 L HA 0.034 4.374 4.340 -0.000 0.000 0.218 149 L C 2.048 179.034 176.870 0.193 0.000 1.125 149 L CA 1.140 56.051 54.840 0.118 0.000 0.835 149 L CB -0.144 41.916 42.059 0.002 0.000 0.953 149 L HN 0.053 nan 8.230 nan 0.000 0.454 150 S N -1.198 114.596 115.700 0.158 0.000 2.436 150 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 150 S C 1.788 176.462 174.600 0.124 0.000 1.014 150 S CA 0.615 58.897 58.200 0.137 0.000 0.950 150 S CB -0.104 63.151 63.200 0.092 0.000 0.784 150 S HN 0.460 nan 8.310 nan 0.000 0.504 151 E N -0.275 119.997 120.200 0.119 0.000 2.170 151 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 151 E C 1.117 177.693 176.600 -0.040 0.000 0.981 151 E CA 0.602 57.007 56.400 0.008 0.000 0.830 151 E CB -0.183 29.484 29.700 -0.056 0.000 0.775 151 E HN 0.713 nan 8.360 nan 0.000 0.470 152 W N 0.514 121.848 121.300 0.057 0.000 3.003 152 W HA 0.159 4.819 4.660 -0.000 0.000 0.257 152 W C 2.126 178.739 176.519 0.157 0.000 1.308 152 W CA 0.591 57.983 57.345 0.079 0.000 1.529 152 W CB 0.045 29.531 29.460 0.042 0.000 1.115 152 W HN 0.074 nan 8.180 nan 0.000 0.659 153 G N 0.084 109.101 108.800 0.362 0.000 2.551 153 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 153 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 153 G C 1.425 176.429 174.900 0.173 0.000 1.137 153 G CA 0.355 45.654 45.100 0.331 0.000 0.798 153 G HN 0.175 nan 8.290 nan 0.000 0.536 154 K N -0.314 120.156 120.400 0.118 0.000 2.361 154 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 154 K C 2.288 178.912 176.600 0.040 0.000 1.039 154 K CA -0.111 56.211 56.287 0.059 0.000 1.001 154 K CB 0.225 32.743 32.500 0.030 0.000 0.795 154 K HN 0.125 nan 8.250 nan 0.000 0.495 155 R N 0.790 121.320 120.500 0.050 0.000 2.100 155 R HA 0.089 4.429 4.340 -0.000 0.000 0.220 155 R C 1.569 177.914 176.300 0.075 0.000 1.091 155 R CA 0.675 56.792 56.100 0.028 0.000 0.986 155 R CB 0.208 30.493 30.300 -0.025 0.000 0.888 155 R HN 0.089 nan 8.270 nan 0.000 0.444 156 L N 0.318 121.618 121.223 0.128 0.000 2.592 156 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 156 L C 0.303 177.212 176.870 0.064 0.000 1.127 156 L CA 0.024 54.935 54.840 0.120 0.000 0.884 156 L CB 0.504 42.676 42.059 0.188 0.000 1.065 156 L HN 0.097 nan 8.230 nan 0.000 0.457 157 S N 0.271 116.004 115.700 0.054 0.000 3.476 157 S HA -0.168 4.302 4.470 -0.000 0.000 0.309 157 S C 0.291 174.894 174.600 0.005 0.000 1.222 157 S CA 0.517 58.736 58.200 0.031 0.000 0.922 157 S CB -1.675 61.541 63.200 0.026 0.000 1.023 157 S HN 0.333 nan 8.310 nan 0.000 0.591 158 I N 2.999 123.550 120.570 -0.031 0.000 2.315 158 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 158 I C -1.797 174.262 176.117 -0.096 0.000 1.006 158 I CA -2.253 58.955 61.300 -0.154 0.000 1.265 158 I CB 1.122 38.826 38.000 -0.493 0.000 1.387 158 I HN -0.079 nan 8.210 nan 0.000 0.475 159 P HA 0.120 nan 4.420 nan 0.000 0.271 159 P C -0.738 176.562 177.300 -0.001 0.000 1.216 159 P CA -0.070 63.018 63.100 -0.020 0.000 0.771 159 P CB 1.243 32.930 31.700 -0.022 0.000 0.864 160 V N 4.610 124.571 119.914 0.077 0.000 2.513 160 V HA 0.276 4.396 4.120 -0.000 0.000 0.299 160 V C 0.619 176.755 176.094 0.071 0.000 1.035 160 V CA -0.822 61.558 62.300 0.133 0.000 0.889 160 V CB 1.747 33.685 31.823 0.192 0.000 0.988 160 V HN 0.382 nan 8.190 nan 0.000 0.440 161 I N 4.361 124.968 120.570 0.062 0.000 2.281 161 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 161 I C 0.423 176.569 176.117 0.048 0.000 1.085 161 I CA 0.166 61.486 61.300 0.034 0.000 1.257 161 I CB 0.230 38.236 38.000 0.010 0.000 1.430 161 I HN 0.762 nan 8.210 nan 0.000 0.489 162 Q N 3.448 123.275 119.800 0.045 0.000 2.166 162 Q HA 0.831 5.171 4.340 -0.000 0.000 0.226 162 Q C 0.307 176.330 176.000 0.039 0.000 0.989 162 Q CA -0.796 55.035 55.803 0.046 0.000 0.966 162 Q CB 2.420 31.187 28.738 0.048 0.000 1.173 162 Q HN 0.783 nan 8.270 nan 0.000 0.509 163 G N 0.142 108.965 108.800 0.039 0.000 2.608 163 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 163 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 163 G C -2.813 172.108 174.900 0.035 0.000 1.425 163 G CA -0.861 44.261 45.100 0.036 0.000 0.787 163 G HN 0.381 nan 8.290 nan 0.000 0.484 164 P HA 0.328 nan 4.420 nan 0.000 0.274 164 P C -0.533 176.787 177.300 0.033 0.000 1.260 164 P CA -0.482 62.636 63.100 0.029 0.000 0.793 164 P CB 0.702 32.418 31.700 0.026 0.000 1.048 165 E N -0.129 120.088 120.200 0.029 0.000 2.200 165 E HA 0.399 4.749 4.350 -0.000 0.000 0.283 165 E C 0.296 176.916 176.600 0.033 0.000 1.015 165 E CA 0.066 56.483 56.400 0.030 0.000 0.819 165 E CB -0.219 29.490 29.700 0.016 0.000 1.081 165 E HN 0.709 nan 8.360 nan 0.000 0.397 166 G N 3.147 111.977 108.800 0.051 0.000 2.154 166 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.186 166 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.186 166 G C 0.314 175.251 174.900 0.060 0.000 1.000 166 G CA 0.160 45.295 45.100 0.060 0.000 0.664 166 G HN 0.626 nan 8.290 nan 0.000 0.513 167 T N -0.498 114.091 114.554 0.058 0.000 2.884 167 T HA 0.521 4.871 4.350 -0.000 0.000 0.277 167 T C -0.218 174.512 174.700 0.050 0.000 0.976 167 T CA 0.340 62.468 62.100 0.048 0.000 0.956 167 T CB 1.313 70.207 68.868 0.042 0.000 1.113 167 T HN 0.164 nan 8.240 nan 0.000 0.554 168 D N 0.907 121.328 120.400 0.035 0.000 2.280 168 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 168 D C -1.275 175.041 176.300 0.027 0.000 1.129 168 D CA -2.023 51.991 54.000 0.023 0.000 0.848 168 D CB 1.496 42.301 40.800 0.007 0.000 1.107 168 D HN 0.225 nan 8.370 nan 0.000 0.471 169 P HA 0.014 nan 4.420 nan 0.000 0.236 169 P C 0.571 177.884 177.300 0.022 0.000 1.177 169 P CA 0.265 63.382 63.100 0.028 0.000 0.773 169 P CB 0.461 32.176 31.700 0.025 0.000 0.878 170 A N 0.786 123.611 122.820 0.009 0.000 1.903 170 A HA 0.250 4.570 4.320 -0.000 0.000 0.213 170 A C 2.311 179.910 177.584 0.025 0.000 1.185 170 A CA 1.279 53.318 52.037 0.004 0.000 0.628 170 A CB -1.084 17.901 19.000 -0.025 0.000 0.830 170 A HN 0.209 nan 8.150 nan 0.000 0.446 171 A N -1.268 121.568 122.820 0.028 0.000 2.178 171 A HA 0.320 4.640 4.320 -0.000 0.000 0.211 171 A C 1.743 179.399 177.584 0.119 0.000 1.157 171 A CA 0.766 52.843 52.037 0.066 0.000 0.780 171 A CB -0.277 18.739 19.000 0.027 0.000 0.828 171 A HN 0.426 nan 8.150 nan 0.000 0.476 172 L N -1.262 120.008 121.223 0.078 0.000 2.492 172 L HA 0.265 4.605 4.340 -0.000 0.000 0.223 172 L C 2.238 179.147 176.870 0.064 0.000 1.132 172 L CA 1.354 56.234 54.840 0.068 0.000 0.850 172 L CB -0.206 41.884 42.059 0.051 0.000 0.966 172 L HN 0.303 nan 8.230 nan 0.000 0.454 173 A N -2.125 120.741 122.820 0.077 0.000 2.147 173 A HA -0.092 4.228 4.320 -0.000 0.000 0.211 173 A C 1.964 179.602 177.584 0.090 0.000 1.160 173 A CA 0.383 52.457 52.037 0.063 0.000 0.781 173 A CB -0.620 18.410 19.000 0.051 0.000 0.842 173 A HN 0.480 nan 8.150 nan 0.000 0.475 174 Y N 1.076 121.366 120.300 -0.016 0.000 2.337 174 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 174 Y C 1.342 177.232 175.900 -0.016 0.000 1.123 174 Y CA 1.542 59.631 58.100 -0.018 0.000 1.201 174 Y CB 0.107 38.558 38.460 -0.015 0.000 1.011 174 Y HN 0.341 nan 8.280 nan 0.000 0.545 175 D N -0.230 120.137 120.400 -0.054 0.000 2.347 175 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 175 D C 1.839 178.072 176.300 -0.112 0.000 0.976 175 D CA 0.911 54.833 54.000 -0.130 0.000 0.884 175 D CB 0.149 40.931 40.800 -0.030 0.000 0.915 175 D HN 0.486 nan 8.370 nan 0.000 0.526 176 A N 0.383 123.156 122.820 -0.079 0.000 2.081 176 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 176 A C 2.294 179.818 177.584 -0.100 0.000 1.158 176 A CA 0.280 52.269 52.037 -0.079 0.000 0.724 176 A CB 0.030 19.005 19.000 -0.043 0.000 0.826 176 A HN 0.087 nan 8.150 nan 0.000 0.463 177 V N -0.244 119.603 119.914 -0.112 0.000 2.649 177 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 177 V C 2.293 178.309 176.094 -0.129 0.000 1.054 177 V CA 1.323 63.558 62.300 -0.108 0.000 1.073 177 V CB -0.503 31.268 31.823 -0.086 0.000 0.699 177 V HN 0.473 nan 8.190 nan 0.000 0.463 178 Q N 0.144 119.829 119.800 -0.193 0.000 2.378 178 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 178 Q C 2.074 178.013 176.000 -0.101 0.000 0.954 178 Q CA 1.266 56.962 55.803 -0.179 0.000 0.901 178 Q CB -0.036 28.539 28.738 -0.273 0.000 0.981 178 Q HN 0.635 nan 8.270 nan 0.000 0.483 179 A N -0.371 122.396 122.820 -0.087 0.000 2.308 179 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 179 A C 1.730 179.317 177.584 0.006 0.000 1.216 179 A CA 0.008 52.019 52.037 -0.044 0.000 0.864 179 A CB -0.044 18.914 19.000 -0.070 0.000 0.902 179 A HN 0.260 nan 8.150 nan 0.000 0.499 180 M N -1.264 118.332 119.600 -0.008 0.000 2.552 180 M HA 0.146 4.626 4.480 -0.000 0.000 0.264 180 M C 1.444 177.780 176.300 0.061 0.000 1.159 180 M CA 1.093 56.426 55.300 0.056 0.000 1.176 180 M CB 0.158 32.750 32.600 -0.013 0.000 1.327 180 M HN 0.239 nan 8.290 nan 0.000 0.481 181 K N 0.101 120.504 120.400 0.006 0.000 2.305 181 K HA 0.125 4.445 4.320 -0.000 0.000 0.199 181 K C 1.726 178.326 176.600 -0.001 0.000 1.047 181 K CA 0.901 57.185 56.287 -0.005 0.000 0.976 181 K CB 0.126 32.610 32.500 -0.027 0.000 0.765 181 K HN 0.342 nan 8.250 nan 0.000 0.474 182 A N 1.114 123.937 122.820 0.005 0.000 1.911 182 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 182 A C 1.957 179.552 177.584 0.018 0.000 1.189 182 A CA 0.541 52.580 52.037 0.004 0.000 0.639 182 A CB 0.089 19.086 19.000 -0.005 0.000 0.839 182 A HN 0.005 nan 8.150 nan 0.000 0.449 183 R N -1.003 119.531 120.500 0.056 0.000 2.055 183 R HA 0.206 4.546 4.340 -0.000 0.000 0.221 183 R C 0.889 177.180 176.300 -0.015 0.000 1.154 183 R CA 1.174 57.307 56.100 0.056 0.000 0.975 183 R CB -0.830 29.578 30.300 0.179 0.000 0.869 183 R HN 0.881 nan 8.270 nan 0.000 0.437 184 G N 0.467 109.274 108.800 0.012 0.000 2.587 184 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 184 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 184 G C -1.030 173.767 174.900 -0.171 0.000 1.124 184 G CA -0.728 44.328 45.100 -0.074 0.000 0.858 184 G HN 0.109 nan 8.290 nan 0.000 0.523 185 Y N 0.252 120.527 120.300 -0.041 0.000 2.496 185 Y HA 0.507 5.057 4.550 -0.000 0.000 0.331 185 Y C 1.237 177.104 175.900 -0.056 0.000 1.140 185 Y CA -0.501 57.572 58.100 -0.046 0.000 1.166 185 Y CB 1.406 39.836 38.460 -0.050 0.000 1.249 185 Y HN 0.181 nan 8.280 nan 0.000 0.479 186 D N 0.710 121.176 120.400 0.111 0.000 2.255 186 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 186 D C -0.080 176.198 176.300 -0.037 0.000 0.997 186 D CA 0.946 54.958 54.000 0.020 0.000 0.906 186 D CB 0.353 41.157 40.800 0.007 0.000 1.047 186 D HN 0.276 nan 8.370 nan 0.000 0.458 187 L N 0.696 121.886 121.223 -0.055 0.000 2.334 187 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 187 L C -0.878 175.869 176.870 -0.204 0.000 1.018 187 L CA -0.843 53.871 54.840 -0.210 0.000 0.811 187 L CB 2.230 44.109 42.059 -0.301 0.000 1.271 187 L HN -0.015 nan 8.230 nan 0.000 0.443 188 L N 1.694 122.682 121.223 -0.391 0.000 2.470 188 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 188 L C -1.740 174.868 176.870 -0.437 0.000 0.964 188 L CA 0.049 54.733 54.840 -0.260 0.000 0.839 188 L CB 1.733 43.689 42.059 -0.171 0.000 1.276 188 L HN 0.212 nan 8.230 nan 0.000 0.403 189 F N 4.791 124.778 119.950 0.062 0.000 2.449 189 F HA 0.627 5.154 4.527 -0.000 0.000 0.342 189 F C -0.042 175.774 175.800 0.026 0.000 1.127 189 F CA -0.801 57.225 58.000 0.043 0.000 0.975 189 F CB 1.982 41.045 39.000 0.106 0.000 1.146 189 F HN 0.140 nan 8.300 nan 0.000 0.444 190 V N 2.320 122.315 119.914 0.136 0.000 2.439 190 V HA 0.272 4.392 4.120 -0.000 0.000 0.282 190 V C -0.438 175.702 176.094 0.076 0.000 1.039 190 V CA -0.614 61.735 62.300 0.080 0.000 0.913 190 V CB 1.621 33.464 31.823 0.032 0.000 0.983 190 V HN 0.594 nan 8.190 nan 0.000 0.460 191 D N 2.633 123.063 120.400 0.050 0.000 2.163 191 D HA 0.631 5.271 4.640 -0.000 0.000 0.248 191 D C 0.088 176.410 176.300 0.037 0.000 1.035 191 D CA -0.035 53.982 54.000 0.028 0.000 0.872 191 D CB 1.747 42.546 40.800 -0.003 0.000 1.183 191 D HN 0.776 nan 8.370 nan 0.000 0.445 192 T N -0.344 114.234 114.554 0.040 0.000 2.927 192 T HA 0.831 5.181 4.350 -0.000 0.000 0.286 192 T C -0.001 174.730 174.700 0.053 0.000 1.040 192 T CA -0.955 61.175 62.100 0.049 0.000 1.010 192 T CB 1.352 70.262 68.868 0.070 0.000 1.177 192 T HN 0.385 nan 8.240 nan 0.000 0.546 193 A N -0.076 122.777 122.820 0.054 0.000 2.252 193 A HA 0.758 5.078 4.320 -0.000 0.000 0.305 193 A C 0.834 178.470 177.584 0.086 0.000 1.097 193 A CA -0.501 51.583 52.037 0.078 0.000 0.849 193 A CB -0.171 18.869 19.000 0.067 0.000 1.142 193 A HN 1.304 nan 8.150 nan 0.000 0.499 194 G N 0.728 109.601 108.800 0.122 0.000 2.508 194 G HA2 0.476 4.436 3.960 -0.000 0.000 0.301 194 G HA3 0.476 4.436 3.960 -0.000 0.000 0.301 194 G C 0.192 175.164 174.900 0.119 0.000 0.965 194 G CA -0.457 44.716 45.100 0.121 0.000 1.339 194 G HN 0.844 nan 8.290 nan 0.000 0.455 195 R N 2.530 123.101 120.500 0.119 0.000 2.740 195 R HA 0.676 5.016 4.340 -0.000 0.000 0.282 195 R C -0.906 175.509 176.300 0.192 0.000 0.969 195 R CA -1.043 55.121 56.100 0.107 0.000 0.918 195 R CB 1.685 32.011 30.300 0.043 0.000 1.175 195 R HN 0.258 nan 8.270 nan 0.000 0.464 196 L N 2.037 123.352 121.223 0.153 0.000 2.431 196 L HA 0.274 4.614 4.340 -0.000 0.000 0.260 196 L C 1.593 178.596 176.870 0.221 0.000 1.098 196 L CA -0.979 53.992 54.840 0.219 0.000 0.800 196 L CB 1.040 43.164 42.059 0.110 0.000 1.210 196 L HN 0.838 nan 8.230 nan 0.000 0.465 197 H N -1.337 117.821 119.070 0.146 0.000 2.544 197 H HA -0.018 4.538 4.556 -0.000 0.000 0.269 197 H C 1.513 176.872 175.328 0.052 0.000 0.970 197 H CA 1.119 57.231 56.048 0.106 0.000 1.219 197 H CB -0.610 29.272 29.762 0.199 0.000 1.421 197 H HN 0.729 nan 8.280 nan 0.000 0.555 198 T N -1.027 113.325 114.554 -0.338 0.000 2.978 198 T HA 0.053 4.403 4.350 -0.000 0.000 0.262 198 T C 0.902 175.555 174.700 -0.079 0.000 1.063 198 T CA 0.007 61.966 62.100 -0.236 0.000 1.140 198 T CB 0.093 68.798 68.868 -0.272 0.000 0.886 198 T HN 0.161 nan 8.240 nan 0.000 0.470 199 K N 1.239 121.611 120.400 -0.047 0.000 2.297 199 K HA 0.217 4.537 4.320 -0.000 0.000 0.286 199 K C 0.391 177.004 176.600 0.023 0.000 1.053 199 K CA -0.297 55.986 56.287 -0.006 0.000 0.940 199 K CB 0.871 33.362 32.500 -0.015 0.000 1.019 199 K HN 0.171 nan 8.250 nan 0.000 0.475 200 H N 2.883 121.913 119.070 -0.067 0.000 2.525 200 H HA -0.022 4.534 4.556 -0.000 0.000 0.275 200 H C 1.574 176.858 175.328 -0.074 0.000 0.984 200 H CA 1.402 57.408 56.048 -0.071 0.000 1.264 200 H CB 0.361 30.090 29.762 -0.056 0.000 1.432 200 H HN 0.661 nan 8.280 nan 0.000 0.549 201 N N 0.370 119.033 118.700 -0.062 0.000 2.331 201 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 201 N C 1.439 176.855 175.510 -0.158 0.000 1.019 201 N CA 0.942 53.926 53.050 -0.110 0.000 0.881 201 N CB -0.164 38.292 38.487 -0.053 0.000 0.972 201 N HN 0.390 nan 8.380 nan 0.000 0.435 202 L N -0.410 120.718 121.223 -0.158 0.000 2.513 202 L HA 0.231 4.571 4.340 -0.000 0.000 0.222 202 L C 2.021 178.774 176.870 -0.195 0.000 1.096 202 L CA 0.048 54.778 54.840 -0.183 0.000 0.857 202 L CB -0.041 41.917 42.059 -0.169 0.000 1.026 202 L HN 0.004 nan 8.230 nan 0.000 0.469 203 M N -0.843 118.619 119.600 -0.229 0.000 2.514 203 M HA 0.005 4.485 4.480 -0.000 0.000 0.258 203 M C 1.676 177.810 176.300 -0.277 0.000 1.119 203 M CA 1.047 56.184 55.300 -0.272 0.000 1.111 203 M CB -0.323 32.116 32.600 -0.268 0.000 1.390 203 M HN 0.114 nan 8.290 nan 0.000 0.475 204 E N 0.011 120.028 120.200 -0.304 0.000 2.385 204 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 204 E C 1.525 178.020 176.600 -0.175 0.000 1.013 204 E CA 0.439 56.684 56.400 -0.258 0.000 0.866 204 E CB 0.143 29.671 29.700 -0.287 0.000 0.832 204 E HN 0.583 nan 8.360 nan 0.000 0.500 205 E N 0.224 120.324 120.200 -0.168 0.000 2.385 205 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 205 E C 1.754 178.288 176.600 -0.111 0.000 1.013 205 E CA 0.001 56.322 56.400 -0.132 0.000 0.866 205 E CB 0.260 29.872 29.700 -0.147 0.000 0.832 205 E HN 0.028 nan 8.360 nan 0.000 0.500 206 L N 0.957 122.106 121.223 -0.124 0.000 2.270 206 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 206 L C 1.679 178.500 176.870 -0.081 0.000 1.104 206 L CA 1.384 56.168 54.840 -0.093 0.000 0.804 206 L CB 0.101 42.087 42.059 -0.122 0.000 0.937 206 L HN -0.100 nan 8.230 nan 0.000 0.450 207 K N -0.803 119.537 120.400 -0.100 0.000 2.366 207 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 207 K C 1.680 178.237 176.600 -0.071 0.000 1.044 207 K CA 0.598 56.834 56.287 -0.084 0.000 0.973 207 K CB 0.109 32.552 32.500 -0.096 0.000 0.767 207 K HN 0.273 nan 8.250 nan 0.000 0.475 208 K N 0.432 120.788 120.400 -0.074 0.000 2.365 208 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 208 K C 1.602 178.169 176.600 -0.056 0.000 1.042 208 K CA 0.459 56.705 56.287 -0.068 0.000 0.987 208 K CB 0.426 32.883 32.500 -0.072 0.000 0.779 208 K HN -0.064 nan 8.250 nan 0.000 0.484 209 V N 1.070 120.958 119.914 -0.044 0.000 2.878 209 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 209 V C 2.135 178.217 176.094 -0.021 0.000 1.075 209 V CA 1.137 63.422 62.300 -0.024 0.000 1.096 209 V CB -0.209 31.607 31.823 -0.013 0.000 0.724 209 V HN 0.216 nan 8.190 nan 0.000 0.467 210 K N 1.401 121.783 120.400 -0.030 0.000 2.062 210 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 210 K C 2.322 178.904 176.600 -0.030 0.000 1.051 210 K CA 1.237 57.507 56.287 -0.029 0.000 0.941 210 K CB -0.002 32.477 32.500 -0.034 0.000 0.719 210 K HN 0.554 nan 8.250 nan 0.000 0.440 211 R N -0.509 119.967 120.500 -0.040 0.000 2.299 211 R HA 0.147 4.487 4.340 -0.000 0.000 0.197 211 R C 1.696 177.965 176.300 -0.053 0.000 0.971 211 R CA 0.782 56.855 56.100 -0.045 0.000 1.030 211 R CB 0.054 30.321 30.300 -0.055 0.000 0.932 211 R HN 0.034 nan 8.270 nan 0.000 0.477 212 A N 1.572 124.364 122.820 -0.047 0.000 1.935 212 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 212 A C 2.019 179.643 177.584 0.067 0.000 1.178 212 A CA 0.519 52.522 52.037 -0.056 0.000 0.640 212 A CB -0.133 18.842 19.000 -0.041 0.000 0.825 212 A HN 0.274 nan 8.150 nan 0.000 0.447 213 I N -0.528 120.076 120.570 0.057 0.000 2.716 213 I HA -0.049 4.121 4.170 -0.000 0.000 0.259 213 I C 2.474 178.621 176.117 0.050 0.000 1.172 213 I CA 0.811 62.153 61.300 0.070 0.000 1.478 213 I CB -0.025 37.985 38.000 0.016 0.000 1.104 213 I HN 0.282 nan 8.210 nan 0.000 0.439 214 A N 0.363 123.197 122.820 0.022 0.000 2.238 214 A HA -0.071 4.249 4.320 -0.000 0.000 0.208 214 A C 2.242 179.839 177.584 0.022 0.000 1.177 214 A CA 0.715 52.758 52.037 0.010 0.000 0.804 214 A CB -0.299 18.695 19.000 -0.010 0.000 0.823 214 A HN 0.280 nan 8.150 nan 0.000 0.482 215 K N -0.561 119.866 120.400 0.045 0.000 2.211 215 K HA 0.159 4.479 4.320 -0.000 0.000 0.201 215 K C 1.944 178.624 176.600 0.134 0.000 1.052 215 K CA 0.882 57.202 56.287 0.055 0.000 0.973 215 K CB -0.082 32.405 32.500 -0.023 0.000 0.766 215 K HN 0.372 nan 8.250 nan 0.000 0.466 216 A N 0.141 123.073 122.820 0.187 0.000 1.901 216 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 216 A C 0.504 178.117 177.584 0.049 0.000 1.208 216 A CA 0.740 52.857 52.037 0.133 0.000 0.644 216 A CB 0.177 19.227 19.000 0.084 0.000 0.863 216 A HN 0.260 nan 8.150 nan 0.000 0.454 217 D N -0.743 119.677 120.400 0.033 0.000 2.505 217 D HA 0.271 4.911 4.640 -0.000 0.000 0.250 217 D C -2.163 174.139 176.300 0.003 0.000 1.164 217 D CA -1.500 52.503 54.000 0.006 0.000 0.870 217 D CB 1.900 42.693 40.800 -0.012 0.000 1.160 217 D HN 0.020 nan 8.370 nan 0.000 0.549 218 P HA -0.092 nan 4.420 nan 0.000 0.222 218 P C 0.785 178.078 177.300 -0.012 0.000 1.147 218 P CA 0.713 63.811 63.100 -0.004 0.000 0.790 218 P CB 0.797 32.495 31.700 -0.003 0.000 0.780 219 E N -0.095 120.096 120.200 -0.016 0.000 2.170 219 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 219 E C 0.628 177.210 176.600 -0.031 0.000 0.981 219 E CA 0.688 57.075 56.400 -0.021 0.000 0.830 219 E CB -0.003 29.684 29.700 -0.022 0.000 0.775 219 E HN 0.395 nan 8.360 nan 0.000 0.470 220 E N 2.018 122.198 120.200 -0.035 0.000 2.301 220 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 220 E C -2.122 174.454 176.600 -0.041 0.000 1.030 220 E CA -2.268 54.102 56.400 -0.050 0.000 0.852 220 E CB 0.926 30.592 29.700 -0.057 0.000 1.060 220 E HN 0.036 nan 8.360 nan 0.000 0.401 221 P HA 0.252 nan 4.420 nan 0.000 0.281 221 P C 0.001 177.257 177.300 -0.072 0.000 1.249 221 P CA -0.414 62.639 63.100 -0.078 0.000 0.810 221 P CB 1.699 33.351 31.700 -0.080 0.000 1.008 222 K N 0.372 120.714 120.400 -0.096 0.000 2.325 222 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 222 K C 0.399 176.950 176.600 -0.083 0.000 1.128 222 K CA 0.706 56.949 56.287 -0.073 0.000 0.931 222 K CB 0.467 32.927 32.500 -0.067 0.000 1.125 222 K HN 0.499 nan 8.250 nan 0.000 0.487 223 E N 2.149 122.246 120.200 -0.172 0.000 2.109 223 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 223 E C -0.934 175.462 176.600 -0.340 0.000 0.954 223 E CA -0.369 55.875 56.400 -0.259 0.000 0.779 223 E CB 2.036 31.463 29.700 -0.456 0.000 1.093 223 E HN -0.190 nan 8.360 nan 0.000 0.401 224 V N 4.483 124.312 119.914 -0.142 0.000 2.326 224 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 224 V C -0.630 175.565 176.094 0.168 0.000 1.015 224 V CA -0.936 61.343 62.300 -0.034 0.000 0.823 224 V CB 0.699 32.551 31.823 0.049 0.000 1.009 224 V HN 0.525 nan 8.190 nan 0.000 0.436 225 W N 4.870 126.211 121.300 0.069 0.000 2.469 225 W HA 0.700 5.360 4.660 -0.000 0.000 0.320 225 W C -0.400 176.126 176.519 0.012 0.000 1.086 225 W CA -1.519 55.858 57.345 0.052 0.000 1.211 225 W CB 1.601 31.120 29.460 0.099 0.000 1.298 225 W HN 0.375 nan 8.180 nan 0.000 0.525 226 L N 3.208 124.537 121.223 0.177 0.000 2.329 226 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 226 L C -0.845 175.995 176.870 -0.049 0.000 1.014 226 L CA -0.676 54.163 54.840 -0.002 0.000 0.814 226 L CB 1.663 43.667 42.059 -0.093 0.000 1.257 226 L HN 0.094 nan 8.230 nan 0.000 0.424 227 V N 6.467 126.329 119.914 -0.087 0.000 2.347 227 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 227 V C 0.131 176.151 176.094 -0.124 0.000 1.021 227 V CA -0.415 61.831 62.300 -0.090 0.000 0.847 227 V CB 1.075 32.858 31.823 -0.068 0.000 0.990 227 V HN 0.639 nan 8.190 nan 0.000 0.444 228 L N 3.222 124.379 121.223 -0.111 0.000 2.303 228 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 228 L C -0.200 176.630 176.870 -0.067 0.000 1.011 228 L CA -0.666 54.113 54.840 -0.102 0.000 0.818 228 L CB 2.226 44.223 42.059 -0.104 0.000 1.326 228 L HN 0.537 nan 8.230 nan 0.000 0.435 229 D N -0.557 119.813 120.400 -0.051 0.000 2.326 229 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 229 D C 0.024 176.318 176.300 -0.010 0.000 1.023 229 D CA -0.204 53.779 54.000 -0.028 0.000 0.966 229 D CB 2.490 43.276 40.800 -0.023 0.000 1.156 229 D HN 0.594 nan 8.370 nan 0.000 0.494 230 A N 1.381 124.203 122.820 0.004 0.000 2.147 230 A HA 0.032 4.352 4.320 -0.000 0.000 0.211 230 A C 1.672 179.263 177.584 0.012 0.000 1.160 230 A CA 0.168 52.217 52.037 0.020 0.000 0.781 230 A CB 0.090 19.109 19.000 0.032 0.000 0.842 230 A HN 0.351 nan 8.150 nan 0.000 0.475 231 V N 0.802 120.719 119.914 0.005 0.000 3.541 231 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 231 V C 0.641 176.737 176.094 0.004 0.000 1.213 231 V CA 1.232 63.535 62.300 0.004 0.000 1.149 231 V CB -0.607 31.219 31.823 0.004 0.000 0.822 231 V HN 0.477 nan 8.190 nan 0.000 0.462 232 T N 0.710 115.264 114.554 0.000 0.000 2.884 232 T HA 0.448 4.798 4.350 -0.000 0.000 0.298 232 T C 0.855 175.556 174.700 0.000 0.000 0.998 232 T CA 0.266 62.365 62.100 -0.002 0.000 1.124 232 T CB 1.415 70.274 68.868 -0.016 0.000 0.931 232 T HN 0.456 nan 8.240 nan 0.000 0.531 233 G N 1.133 109.935 108.800 0.004 0.000 3.287 233 G HA2 0.041 4.001 3.960 -0.000 0.000 0.172 233 G HA3 0.041 4.001 3.960 -0.000 0.000 0.172 233 G C 0.732 175.634 174.900 0.004 0.000 1.922 233 G CA -0.183 44.920 45.100 0.006 0.000 0.952 233 G HN 0.556 nan 8.290 nan 0.000 0.520 234 Q N 0.743 120.548 119.800 0.008 0.000 2.320 234 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 234 Q C 1.586 177.590 176.000 0.008 0.000 0.910 234 Q CA -0.177 55.631 55.803 0.008 0.000 0.946 234 Q CB 0.258 29.004 28.738 0.014 0.000 1.062 234 Q HN 0.539 nan 8.270 nan 0.000 0.503 235 N N 0.071 118.773 118.700 0.003 0.000 2.424 235 N HA -0.052 4.688 4.740 -0.000 0.000 0.178 235 N C 1.446 176.915 175.510 -0.068 0.000 1.060 235 N CA 0.597 53.645 53.050 -0.004 0.000 0.901 235 N CB 0.402 38.901 38.487 0.020 0.000 0.979 235 N HN 0.246 nan 8.380 nan 0.000 0.451 236 G N 0.665 109.431 108.800 -0.056 0.000 2.598 236 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 236 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 236 G C 1.389 176.247 174.900 -0.069 0.000 1.131 236 G CA 0.069 45.121 45.100 -0.079 0.000 0.785 236 G HN 0.242 nan 8.290 nan 0.000 0.539 237 L N 0.086 121.285 121.223 -0.041 0.000 2.249 237 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 237 L C 2.297 179.161 176.870 -0.010 0.000 1.090 237 L CA 1.445 56.273 54.840 -0.021 0.000 0.802 237 L CB 0.030 42.086 42.059 -0.005 0.000 0.947 237 L HN 0.162 nan 8.230 nan 0.000 0.453 238 E N -0.822 119.368 120.200 -0.016 0.000 2.285 238 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 238 E C 2.081 178.673 176.600 -0.013 0.000 0.997 238 E CA 0.908 57.321 56.400 0.022 0.000 0.845 238 E CB 0.061 29.807 29.700 0.077 0.000 0.782 238 E HN 0.600 nan 8.360 nan 0.000 0.491 239 Q N -0.839 118.874 119.800 -0.144 0.000 2.137 239 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 239 Q C 2.040 178.100 176.000 0.100 0.000 0.960 239 Q CA 1.088 56.820 55.803 -0.119 0.000 0.847 239 Q CB 0.010 28.590 28.738 -0.262 0.000 0.915 239 Q HN 0.319 nan 8.270 nan 0.000 0.448 240 A N 1.180 124.013 122.820 0.022 0.000 2.014 240 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 240 A C 1.756 179.413 177.584 0.122 0.000 1.163 240 A CA 1.101 53.167 52.037 0.048 0.000 0.652 240 A CB -0.086 18.899 19.000 -0.025 0.000 0.808 240 A HN 0.129 nan 8.150 nan 0.000 0.449 241 K N -0.596 119.875 120.400 0.117 0.000 2.243 241 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 241 K C 1.505 178.207 176.600 0.169 0.000 1.051 241 K CA 0.667 57.032 56.287 0.131 0.000 0.970 241 K CB 0.080 32.634 32.500 0.090 0.000 0.755 241 K HN 0.162 nan 8.250 nan 0.000 0.465 242 K N -0.008 120.510 120.400 0.197 0.000 2.211 242 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 242 K C 1.621 178.273 176.600 0.086 0.000 1.052 242 K CA 0.896 57.269 56.287 0.143 0.000 0.973 242 K CB 0.051 32.647 32.500 0.160 0.000 0.766 242 K HN 0.095 nan 8.250 nan 0.000 0.466 243 F N -0.242 119.759 119.950 0.085 0.000 2.710 243 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 243 F C 2.229 178.094 175.800 0.108 0.000 1.137 243 F CA 0.681 58.728 58.000 0.078 0.000 1.444 243 F CB 0.035 39.074 39.000 0.064 0.000 1.111 243 F HN 0.142 nan 8.300 nan 0.000 0.580 244 H N -0.490 118.680 119.070 0.168 0.000 2.547 244 H HA 0.045 4.601 4.556 -0.000 0.000 0.272 244 H C 1.993 177.355 175.328 0.056 0.000 0.971 244 H CA 1.085 57.194 56.048 0.101 0.000 1.245 244 H CB 0.192 30.003 29.762 0.081 0.000 1.440 244 H HN 0.245 nan 8.280 nan 0.000 0.540 245 E N -0.733 119.496 120.200 0.048 0.000 2.299 245 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 245 E C 1.797 178.366 176.600 -0.052 0.000 0.998 245 E CA 0.559 56.948 56.400 -0.018 0.000 0.851 245 E CB 0.151 29.867 29.700 0.027 0.000 0.795 245 E HN 0.526 nan 8.360 nan 0.000 0.492 246 A N 0.264 123.049 122.820 -0.058 0.000 1.859 246 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 246 A C 2.123 179.664 177.584 -0.072 0.000 1.238 246 A CA 1.318 53.302 52.037 -0.088 0.000 0.613 246 A CB -0.284 18.619 19.000 -0.162 0.000 0.904 246 A HN 0.212 nan 8.150 nan 0.000 0.457 247 V N -4.367 115.523 119.914 -0.041 0.000 3.048 247 V HA 0.575 4.695 4.120 -0.000 0.000 0.241 247 V C 1.101 177.169 176.094 -0.044 0.000 1.129 247 V CA 0.414 62.698 62.300 -0.026 0.000 1.128 247 V CB -0.820 31.015 31.823 0.020 0.000 0.849 247 V HN 1.802 nan 8.190 nan 0.000 0.475 248 G N 1.381 110.151 108.800 -0.050 0.000 3.238 248 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.684 248 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.684 248 G C -0.867 174.097 174.900 0.106 0.000 1.156 248 G CA -0.342 44.682 45.100 -0.127 0.000 1.048 248 G HN 0.512 nan 8.290 nan 0.000 0.462 249 L N 1.699 123.145 121.223 0.373 0.000 2.371 249 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 249 L C 1.653 178.671 176.870 0.246 0.000 1.124 249 L CA 0.158 55.181 54.840 0.306 0.000 0.816 249 L CB 1.323 43.547 42.059 0.275 0.000 1.129 249 L HN 0.778 nan 8.230 nan 0.000 0.448 250 T N -2.393 112.276 114.554 0.192 0.000 3.058 250 T HA 0.417 4.767 4.350 -0.000 0.000 0.278 250 T C 0.350 175.163 174.700 0.188 0.000 0.974 250 T CA 0.051 62.250 62.100 0.165 0.000 0.893 250 T CB 0.678 69.631 68.868 0.142 0.000 1.138 250 T HN 0.754 nan 8.240 nan 0.000 0.529 251 G N 0.420 109.355 108.800 0.225 0.000 2.655 251 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 251 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 251 G C -1.993 172.931 174.900 0.040 0.000 1.485 251 G CA -0.575 44.603 45.100 0.130 0.000 0.869 251 G HN 0.269 nan 8.290 nan 0.000 0.540 252 V N 1.749 121.566 119.914 -0.162 0.000 2.656 252 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 252 V C -0.159 175.762 176.094 -0.289 0.000 1.051 252 V CA -0.681 61.512 62.300 -0.178 0.000 0.893 252 V CB 1.667 33.382 31.823 -0.179 0.000 0.999 252 V HN 0.704 nan 8.190 nan 0.000 0.426 253 I N 3.698 124.140 120.570 -0.214 0.000 2.603 253 I HA 0.651 4.821 4.170 -0.000 0.000 0.300 253 I C -0.754 175.271 176.117 -0.153 0.000 1.017 253 I CA -1.048 60.127 61.300 -0.209 0.000 1.098 253 I CB 2.228 40.137 38.000 -0.152 0.000 1.279 253 I HN 0.389 nan 8.210 nan 0.000 0.437 254 V N 4.690 124.523 119.914 -0.135 0.000 2.588 254 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 254 V C -0.120 175.945 176.094 -0.048 0.000 1.042 254 V CA -0.055 62.197 62.300 -0.080 0.000 0.877 254 V CB 2.223 34.014 31.823 -0.053 0.000 0.996 254 V HN 0.945 nan 8.190 nan 0.000 0.425 255 T N 2.469 116.998 114.554 -0.042 0.000 2.949 255 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 255 T C -0.228 174.465 174.700 -0.013 0.000 1.034 255 T CA -0.764 61.313 62.100 -0.038 0.000 1.018 255 T CB 1.319 70.150 68.868 -0.061 0.000 1.135 255 T HN 0.815 nan 8.240 nan 0.000 0.532 256 K N 0.046 120.439 120.400 -0.013 0.000 3.619 256 K HA -0.130 4.190 4.320 -0.000 0.000 0.275 256 K C -0.153 176.457 176.600 0.018 0.000 0.993 256 K CA -0.011 56.275 56.287 -0.001 0.000 0.787 256 K CB -1.444 31.054 32.500 -0.005 0.000 1.431 256 K HN 0.440 nan 8.250 nan 0.000 0.451 257 L N 0.898 122.140 121.223 0.031 0.000 2.607 257 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 257 L C 1.836 178.726 176.870 0.033 0.000 1.123 257 L CA 0.929 55.800 54.840 0.052 0.000 0.890 257 L CB 0.269 42.387 42.059 0.097 0.000 1.103 257 L HN 0.407 nan 8.230 nan 0.000 0.468 258 D N -1.825 118.588 120.400 0.021 0.000 2.347 258 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 258 D C 1.138 177.444 176.300 0.010 0.000 0.976 258 D CA 0.592 54.601 54.000 0.015 0.000 0.884 258 D CB 0.312 41.119 40.800 0.012 0.000 0.915 258 D HN 0.250 nan 8.370 nan 0.000 0.526 259 G N 1.042 109.848 108.800 0.009 0.000 2.582 259 G HA2 0.186 4.146 3.960 -0.000 0.000 0.232 259 G HA3 0.186 4.146 3.960 -0.000 0.000 0.232 259 G C 1.206 176.106 174.900 0.001 0.000 1.458 259 G CA 0.658 45.761 45.100 0.005 0.000 1.062 259 G HN 0.184 nan 8.290 nan 0.000 0.566 260 T N -2.172 112.381 114.554 -0.001 0.000 3.043 260 T HA 0.383 4.733 4.350 -0.000 0.000 0.263 260 T C 1.163 175.857 174.700 -0.010 0.000 1.094 260 T CA 0.787 62.883 62.100 -0.006 0.000 1.127 260 T CB -0.102 68.763 68.868 -0.005 0.000 0.905 260 T HN 0.738 nan 8.240 nan 0.000 0.490 261 A N 1.648 124.465 122.820 -0.005 0.000 2.363 261 A HA 0.519 4.839 4.320 -0.000 0.000 0.270 261 A C 1.264 178.842 177.584 -0.010 0.000 1.121 261 A CA -0.763 51.270 52.037 -0.006 0.000 0.800 261 A CB 0.616 19.617 19.000 0.002 0.000 1.052 261 A HN 0.131 nan 8.150 nan 0.000 0.493 262 K N 1.880 122.263 120.400 -0.028 0.000 2.098 262 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 262 K C 1.129 177.715 176.600 -0.024 0.000 1.051 262 K CA 1.041 57.288 56.287 -0.067 0.000 0.957 262 K CB -0.339 32.088 32.500 -0.123 0.000 0.738 262 K HN 1.751 nan 8.250 nan 0.000 0.447 263 G N 1.286 110.098 108.800 0.021 0.000 2.341 263 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.278 263 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.278 263 G C 0.457 175.474 174.900 0.195 0.000 1.111 263 G CA 0.123 45.284 45.100 0.102 0.000 0.982 263 G HN 0.420 nan 8.290 nan 0.000 0.502 264 G N -1.055 107.804 108.800 0.099 0.000 3.678 264 G HA2 0.391 4.351 3.960 -0.000 0.000 0.287 264 G HA3 0.391 4.351 3.960 -0.000 0.000 0.287 264 G C 1.105 176.076 174.900 0.119 0.000 1.280 264 G CA 0.726 45.914 45.100 0.146 0.000 1.118 264 G HN 1.121 nan 8.290 nan 0.000 0.563 265 V N 0.285 120.257 119.914 0.097 0.000 3.646 265 V HA 0.216 4.336 4.120 -0.000 0.000 0.277 265 V C 1.915 178.025 176.094 0.027 0.000 1.274 265 V CA 0.579 62.905 62.300 0.044 0.000 1.164 265 V CB -0.252 31.581 31.823 0.017 0.000 0.926 265 V HN 0.490 nan 8.190 nan 0.000 0.442 266 L N -0.938 120.319 121.223 0.057 0.000 2.509 266 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 266 L C 2.008 178.881 176.870 0.005 0.000 1.123 266 L CA 0.725 55.561 54.840 -0.007 0.000 0.856 266 L CB -0.166 41.856 42.059 -0.062 0.000 0.985 266 L HN 0.285 nan 8.230 nan 0.000 0.456 267 I N 0.912 121.517 120.570 0.058 0.000 2.286 267 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 267 I C -0.269 175.860 176.117 0.019 0.000 1.104 267 I CA 0.908 62.240 61.300 0.053 0.000 1.397 267 I CB -1.287 36.762 38.000 0.081 0.000 1.072 267 I HN 0.195 nan 8.210 nan 0.000 0.417 268 P HA 0.027 nan 4.420 nan 0.000 0.241 268 P C 1.582 178.872 177.300 -0.018 0.000 1.191 268 P CA 1.059 64.159 63.100 -0.000 0.000 0.771 268 P CB 0.121 31.823 31.700 0.003 0.000 0.929 269 I N -0.527 120.022 120.570 -0.034 0.000 2.480 269 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 269 I C 1.975 178.048 176.117 -0.073 0.000 1.124 269 I CA 0.891 62.155 61.300 -0.061 0.000 1.444 269 I CB -0.358 37.595 38.000 -0.079 0.000 1.098 269 I HN -0.242 nan 8.210 nan 0.000 0.428 270 V N 0.636 120.513 119.914 -0.061 0.000 3.573 270 V HA -0.023 4.097 4.120 -0.000 0.000 0.270 270 V C 2.296 178.370 176.094 -0.033 0.000 1.221 270 V CA 0.873 63.139 62.300 -0.057 0.000 1.163 270 V CB -0.924 30.868 31.823 -0.053 0.000 0.847 270 V HN 0.375 nan 8.190 nan 0.000 0.468 271 R N 0.459 120.944 120.500 -0.024 0.000 2.090 271 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 271 R C 2.123 178.415 176.300 -0.013 0.000 1.100 271 R CA 1.686 57.779 56.100 -0.011 0.000 0.991 271 R CB 0.029 30.328 30.300 -0.002 0.000 0.893 271 R HN 0.513 nan 8.270 nan 0.000 0.443 272 T N 0.531 115.072 114.554 -0.021 0.000 3.004 272 T HA 0.134 4.484 4.350 -0.000 0.000 0.243 272 T C 1.635 176.317 174.700 -0.030 0.000 1.020 272 T CA 0.443 62.533 62.100 -0.017 0.000 1.145 272 T CB 0.122 68.984 68.868 -0.010 0.000 0.876 272 T HN 0.094 nan 8.240 nan 0.000 0.449 273 L N 0.309 121.489 121.223 -0.073 0.000 2.446 273 L HA 0.242 4.582 4.340 -0.000 0.000 0.219 273 L C 0.441 177.232 176.870 -0.131 0.000 1.116 273 L CA 0.130 54.884 54.840 -0.143 0.000 0.844 273 L CB -0.220 41.655 42.059 -0.306 0.000 0.970 273 L HN 0.079 nan 8.230 nan 0.000 0.457 274 K N 0.494 120.844 120.400 -0.083 0.000 3.096 274 K HA -0.134 4.186 4.320 -0.000 0.000 0.266 274 K C -0.706 175.857 176.600 -0.063 0.000 1.043 274 K CA 0.265 56.520 56.287 -0.053 0.000 0.758 274 K CB -2.213 30.277 32.500 -0.018 0.000 1.260 274 K HN 0.109 nan 8.250 nan 0.000 0.481 275 V N 2.346 122.199 119.914 -0.102 0.000 2.350 275 V HA 0.249 4.369 4.120 -0.000 0.000 0.276 275 V C -1.199 174.836 176.094 -0.099 0.000 1.028 275 V CA -1.358 60.887 62.300 -0.092 0.000 0.860 275 V CB 1.468 33.211 31.823 -0.134 0.000 0.990 275 V HN 0.114 nan 8.190 nan 0.000 0.453 276 P HA 0.304 nan 4.420 nan 0.000 0.274 276 P C -0.883 176.266 177.300 -0.251 0.000 1.256 276 P CA -0.303 62.711 63.100 -0.143 0.000 0.795 276 P CB 1.156 32.801 31.700 -0.093 0.000 1.038 277 I N 1.552 121.865 120.570 -0.429 0.000 2.437 277 I HA 0.253 4.423 4.170 -0.000 0.000 0.298 277 I C 1.366 177.058 176.117 -0.708 0.000 0.984 277 I CA -0.539 60.337 61.300 -0.707 0.000 1.214 277 I CB 1.234 38.445 38.000 -1.314 0.000 1.365 277 I HN 0.364 nan 8.210 nan 0.000 0.469 278 K N 3.595 123.575 120.400 -0.699 0.000 2.274 278 K HA 0.346 4.666 4.320 -0.000 0.000 0.219 278 K C -0.072 175.982 176.600 -0.911 0.000 1.058 278 K CA 0.847 56.662 56.287 -0.787 0.000 0.920 278 K CB 0.137 32.075 32.500 -0.937 0.000 1.124 278 K HN 0.335 nan 8.250 nan 0.000 0.464 279 F N 0.317 119.975 119.950 -0.487 0.000 2.631 279 F HA 0.397 4.924 4.527 -0.000 0.000 0.328 279 F C -0.246 175.395 175.800 -0.264 0.000 1.067 279 F CA -1.348 56.446 58.000 -0.344 0.000 0.969 279 F CB 1.654 40.416 39.000 -0.396 0.000 1.332 279 F HN -0.213 nan 8.300 nan 0.000 0.490 280 V N -0.617 119.343 119.914 0.077 0.000 2.656 280 V HA 0.955 5.075 4.120 -0.000 0.000 0.307 280 V C -0.458 175.636 176.094 0.001 0.000 1.051 280 V CA -0.896 61.419 62.300 0.026 0.000 0.893 280 V CB 1.213 33.086 31.823 0.083 0.000 0.999 280 V HN 0.953 nan 8.190 nan 0.000 0.426 281 G N 1.808 110.598 108.800 -0.017 0.000 2.437 281 G HA2 0.560 4.520 3.960 -0.000 0.000 0.315 281 G HA3 0.560 4.520 3.960 -0.000 0.000 0.315 281 G C -0.010 174.884 174.900 -0.011 0.000 1.210 281 G CA -0.105 44.971 45.100 -0.040 0.000 0.943 281 G HN 1.766 nan 8.290 nan 0.000 0.471 282 V N 0.948 120.855 119.914 -0.011 0.000 2.982 282 V HA 0.778 4.898 4.120 -0.000 0.000 0.368 282 V C 0.766 176.860 176.094 -0.001 0.000 1.350 282 V CA 0.138 62.441 62.300 0.005 0.000 1.251 282 V CB -0.652 31.181 31.823 0.016 0.000 1.284 282 V HN 1.190 nan 8.190 nan 0.000 0.533 283 G N 0.292 109.084 108.800 -0.014 0.000 2.336 283 G HA2 0.330 4.290 3.960 -0.000 0.000 0.286 283 G HA3 0.330 4.290 3.960 -0.000 0.000 0.286 283 G C -0.495 174.392 174.900 -0.022 0.000 1.269 283 G CA 0.065 45.161 45.100 -0.008 0.000 0.873 283 G HN 0.093 nan 8.290 nan 0.000 0.494 284 E N -0.780 119.419 120.200 -0.001 0.000 2.514 284 E HA 0.253 4.603 4.350 -0.000 0.000 0.215 284 E C 1.268 177.885 176.600 0.029 0.000 0.946 284 E CA 0.197 56.595 56.400 -0.002 0.000 1.038 284 E CB 1.245 30.972 29.700 0.045 0.000 1.069 284 E HN 0.609 nan 8.360 nan 0.000 0.503 285 G N 2.035 110.871 108.800 0.059 0.000 2.599 285 G HA2 0.112 4.072 3.960 -0.000 0.000 0.264 285 G HA3 0.112 4.072 3.960 -0.000 0.000 0.264 285 G C -1.573 173.367 174.900 0.067 0.000 1.200 285 G CA -0.876 44.300 45.100 0.127 0.000 0.896 285 G HN -0.115 nan 8.290 nan 0.000 0.536 286 P HA -0.016 nan 4.420 nan 0.000 0.220 286 P C 0.537 177.869 177.300 0.053 0.000 1.152 286 P CA 0.990 64.154 63.100 0.106 0.000 0.812 286 P CB 0.519 32.369 31.700 0.250 0.000 0.792 287 D N -0.011 120.426 120.400 0.062 0.000 2.339 287 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 287 D C 0.012 176.323 176.300 0.019 0.000 1.050 287 D CA 0.398 54.426 54.000 0.046 0.000 0.856 287 D CB 0.123 40.956 40.800 0.056 0.000 0.922 287 D HN 0.233 nan 8.370 nan 0.000 0.518 288 D N 1.537 121.936 120.400 -0.001 0.000 2.896 288 D HA 0.141 4.781 4.640 -0.000 0.000 0.240 288 D C -0.324 175.940 176.300 -0.059 0.000 1.193 288 D CA -0.013 53.976 54.000 -0.018 0.000 0.983 288 D CB 0.546 41.340 40.800 -0.010 0.000 1.074 288 D HN 0.057 nan 8.370 nan 0.000 0.496 289 L N 1.488 122.664 121.223 -0.078 0.000 2.541 289 L HA 0.204 4.544 4.340 -0.000 0.000 0.266 289 L C -1.067 175.714 176.870 -0.148 0.000 0.966 289 L CA -0.334 54.412 54.840 -0.157 0.000 0.871 289 L CB 1.899 43.783 42.059 -0.292 0.000 1.232 289 L HN -0.087 nan 8.230 nan 0.000 0.408 290 Q N 5.168 124.923 119.800 -0.076 0.000 2.306 290 Q HA 0.596 4.936 4.340 -0.000 0.000 0.265 290 Q C -2.387 173.624 176.000 0.017 0.000 1.022 290 Q CA -1.901 53.884 55.803 -0.030 0.000 0.853 290 Q CB 1.842 30.582 28.738 0.003 0.000 1.327 290 Q HN 0.405 nan 8.270 nan 0.000 0.449 291 P HA 0.014 nan 4.420 nan 0.000 0.274 291 P C -1.077 176.215 177.300 -0.013 0.000 1.237 291 P CA -0.331 62.770 63.100 0.003 0.000 0.793 291 P CB 0.412 32.117 31.700 0.008 0.000 0.977 292 F N 2.220 122.017 119.950 -0.255 0.000 2.502 292 F HA 0.113 4.640 4.527 -0.000 0.000 0.371 292 F C 0.457 176.162 175.800 -0.158 0.000 1.083 292 F CA 0.272 58.128 58.000 -0.240 0.000 1.174 292 F CB -0.118 38.677 39.000 -0.342 0.000 1.096 292 F HN 0.149 nan 8.300 nan 0.000 0.545 293 D N 8.927 128.946 120.400 -0.635 0.000 2.440 293 D HA 0.221 4.861 4.640 -0.000 0.000 0.239 293 D C -1.914 173.963 176.300 -0.704 0.000 1.084 293 D CA -1.683 52.032 54.000 -0.475 0.000 0.843 293 D CB 2.270 42.927 40.800 -0.238 0.000 1.097 293 D HN 0.306 nan 8.370 nan 0.000 0.531 294 P HA -0.026 nan 4.420 nan 0.000 0.234 294 P C 0.522 177.719 177.300 -0.172 0.000 1.167 294 P CA 0.679 63.547 63.100 -0.386 0.000 0.763 294 P CB 0.638 32.242 31.700 -0.159 0.000 0.835 295 E N -0.482 119.623 120.200 -0.159 0.000 2.389 295 E HA 0.161 4.511 4.350 -0.000 0.000 0.199 295 E C 1.920 178.472 176.600 -0.080 0.000 0.978 295 E CA 0.296 56.639 56.400 -0.095 0.000 0.912 295 E CB 0.061 29.710 29.700 -0.085 0.000 0.907 295 E HN 0.170 nan 8.360 nan 0.000 0.494 296 A N 0.254 123.018 122.820 -0.094 0.000 2.147 296 A HA 0.026 4.346 4.320 -0.000 0.000 0.211 296 A C 1.585 179.167 177.584 -0.003 0.000 1.160 296 A CA 0.114 52.118 52.037 -0.055 0.000 0.781 296 A CB -0.210 18.755 19.000 -0.059 0.000 0.842 296 A HN 0.222 nan 8.150 nan 0.000 0.475 297 F N 0.081 119.915 119.950 -0.193 0.000 2.416 297 F HA 0.019 4.546 4.527 -0.000 0.000 0.296 297 F C 1.918 177.682 175.800 -0.060 0.000 1.099 297 F CA 1.199 59.122 58.000 -0.128 0.000 1.427 297 F CB 0.285 39.173 39.000 -0.186 0.000 1.079 297 F HN 0.021 nan 8.300 nan 0.000 0.536 298 V N -0.484 119.416 119.914 -0.023 0.000 2.788 298 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 298 V C 2.104 178.150 176.094 -0.079 0.000 1.068 298 V CA 1.521 63.786 62.300 -0.060 0.000 1.090 298 V CB -0.308 31.512 31.823 -0.006 0.000 0.710 298 V HN 0.183 nan 8.190 nan 0.000 0.467 299 E N 1.307 121.463 120.200 -0.073 0.000 2.107 299 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 299 E C 2.049 178.613 176.600 -0.060 0.000 0.982 299 E CA 1.404 57.768 56.400 -0.059 0.000 0.809 299 E CB -0.261 29.406 29.700 -0.055 0.000 0.756 299 E HN 0.515 nan 8.360 nan 0.000 0.459 300 A N -0.375 122.385 122.820 -0.099 0.000 2.178 300 A HA 0.103 4.423 4.320 -0.000 0.000 0.211 300 A C 1.875 179.371 177.584 -0.147 0.000 1.157 300 A CA 0.246 52.220 52.037 -0.106 0.000 0.780 300 A CB -0.235 18.702 19.000 -0.104 0.000 0.828 300 A HN 0.324 nan 8.150 nan 0.000 0.476 301 L N -0.734 120.371 121.223 -0.197 0.000 2.131 301 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 301 L C 1.894 178.714 176.870 -0.083 0.000 1.087 301 L CA 1.353 56.072 54.840 -0.200 0.000 0.767 301 L CB -0.152 41.750 42.059 -0.263 0.000 0.917 301 L HN 0.372 nan 8.230 nan 0.000 0.441 302 L N -0.929 120.280 121.223 -0.024 0.000 2.554 302 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 302 L C 0.484 177.382 176.870 0.047 0.000 1.137 302 L CA -0.032 54.839 54.840 0.051 0.000 0.863 302 L CB -0.314 41.846 42.059 0.168 0.000 0.985 302 L HN 0.187 nan 8.230 nan 0.000 0.451 303 E N 0.767 120.975 120.200 0.014 0.000 2.331 303 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 303 E C -0.226 176.368 176.600 -0.009 0.000 1.036 303 E CA 0.449 56.856 56.400 0.012 0.000 0.864 303 E CB 0.930 30.632 29.700 0.003 0.000 1.035 303 E HN 0.286 nan 8.360 nan 0.000 0.408 304 D N 0.000 120.395 120.400 -0.009 0.000 6.856 304 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 304 D CA 0.000 nan 54.000 nan 0.000 0.868 304 D CB 0.000 nan 40.800 nan 0.000 0.688 304 D HN 0.000 nan 8.370 nan 0.000 0.683