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 2d3c_1_E DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.911 123.133 121.223 -0.002 0.000 2.162 4 L HA 0.112 4.315 4.340 -0.229 0.000 0.205 4 L C 2.758 179.628 176.870 0.000 0.000 1.086 4 L CA 2.921 57.760 54.840 -0.001 0.000 0.778 4 L CB -0.534 41.523 42.059 -0.004 0.000 0.928 4 L HN 0.962 nan 8.230 nan 0.000 0.446 5 T N -5.102 109.451 114.554 -0.001 0.000 3.055 5 T HA -0.087 4.125 4.350 -0.229 0.000 0.265 5 T C 1.511 176.212 174.700 0.002 0.000 1.111 5 T CA 0.783 62.883 62.100 0.001 0.000 1.118 5 T CB -0.352 68.514 68.868 -0.002 0.000 0.909 5 T HN 0.181 nan 8.240 nan 0.000 0.501 6 D N 1.462 121.863 120.400 0.002 0.000 2.144 6 D HA 0.035 4.537 4.640 -0.229 0.000 0.200 6 D C 2.027 178.330 176.300 0.006 0.000 0.978 6 D CA 0.820 54.822 54.000 0.003 0.000 0.833 6 D CB -0.131 40.671 40.800 0.002 0.000 0.961 6 D HN 0.409 nan 8.370 nan 0.000 0.470 7 L N 0.134 121.361 121.223 0.007 0.000 2.068 7 L HA -0.071 4.132 4.340 -0.229 0.000 0.204 7 L C 2.491 179.369 176.870 0.014 0.000 1.076 7 L CA 0.409 55.255 54.840 0.010 0.000 0.753 7 L CB -0.307 41.758 42.059 0.009 0.000 0.910 7 L HN -0.110 nan 8.230 nan 0.000 0.439 8 V N 0.156 120.078 119.914 0.014 0.000 2.594 8 V HA -0.211 3.771 4.120 -0.229 0.000 0.253 8 V C 1.420 177.529 176.094 0.025 0.000 1.069 8 V CA 1.442 63.755 62.300 0.021 0.000 1.082 8 V CB -0.600 31.233 31.823 0.018 0.000 0.680 8 V HN 0.497 nan 8.190 nan 0.000 0.469 9 N N -0.317 118.393 118.700 0.016 0.000 2.235 9 N HA 0.228 4.830 4.740 -0.229 0.000 0.209 9 N C 0.307 175.825 175.510 0.013 0.000 1.122 9 N CA -0.041 53.016 53.050 0.013 0.000 0.845 9 N CB 0.239 38.728 38.487 0.003 0.000 1.004 9 N HN 0.378 nan 8.380 nan 0.000 0.499 10 L N 1.575 122.808 121.223 0.016 0.000 2.615 10 L HA -0.074 4.129 4.340 -0.229 0.000 0.284 10 L C 0.726 177.608 176.870 0.020 0.000 1.237 10 L CA 0.224 55.073 54.840 0.016 0.000 0.905 10 L CB 0.162 42.231 42.059 0.018 0.000 1.149 10 L HN 0.024 nan 8.230 nan 0.000 0.499 11 N N 3.714 122.424 118.700 0.017 0.000 2.411 11 N HA 0.134 4.737 4.740 -0.229 0.000 0.259 11 N C 0.659 176.181 175.510 0.020 0.000 1.103 11 N CA 0.002 53.064 53.050 0.020 0.000 0.954 11 N CB 0.994 39.490 38.487 0.016 0.000 1.085 11 N HN 0.524 nan 8.380 nan 0.000 0.485 12 L N 1.806 123.044 121.223 0.025 0.000 2.179 12 L HA -0.060 4.143 4.340 -0.229 0.000 0.208 12 L C 1.895 178.776 176.870 0.019 0.000 1.096 12 L CA 0.404 55.258 54.840 0.023 0.000 0.779 12 L CB -0.249 41.827 42.059 0.029 0.000 0.922 12 L HN 0.498 nan 8.230 nan 0.000 0.443 13 S N 0.259 115.971 115.700 0.020 0.000 2.413 13 S HA -0.239 4.093 4.470 -0.229 0.000 0.237 13 S C 1.237 175.845 174.600 0.012 0.000 1.044 13 S CA 1.738 59.947 58.200 0.016 0.000 1.024 13 S CB -0.397 62.813 63.200 0.018 0.000 0.829 13 S HN 0.483 nan 8.310 nan 0.000 0.475 14 D N 0.227 120.634 120.400 0.012 0.000 2.371 14 D HA 0.042 4.545 4.640 -0.229 0.000 0.221 14 D C 1.429 177.734 176.300 0.008 0.000 0.986 14 D CA 0.945 54.951 54.000 0.009 0.000 0.899 14 D CB -0.091 40.714 40.800 0.009 0.000 0.902 14 D HN 0.476 nan 8.370 nan 0.000 0.530 15 T N -2.101 112.458 114.554 0.009 0.000 3.168 15 T HA 0.101 4.313 4.350 -0.229 0.000 0.261 15 T C 0.829 175.534 174.700 0.008 0.000 0.931 15 T CA 0.186 62.291 62.100 0.008 0.000 0.949 15 T CB 1.028 69.902 68.868 0.010 0.000 1.229 15 T HN 0.221 nan 8.240 nan 0.000 0.504 16 T N -0.457 114.102 114.554 0.009 0.000 2.841 16 T HA 0.513 4.725 4.350 -0.229 0.000 0.296 16 T C -0.110 174.595 174.700 0.008 0.000 1.166 16 T CA -0.741 61.364 62.100 0.008 0.000 1.007 16 T CB 2.385 71.257 68.868 0.007 0.000 1.253 16 T HN -0.076 nan 8.240 nan 0.000 0.511 17 E N -0.048 120.155 120.200 0.005 0.000 2.371 17 E HA 0.078 4.290 4.350 -0.229 0.000 0.194 17 E C 0.280 176.883 176.600 0.006 0.000 1.012 17 E CA 0.153 56.555 56.400 0.004 0.000 0.860 17 E CB 0.192 29.892 29.700 -0.000 0.000 0.811 17 E HN 0.442 nan 8.360 nan 0.000 0.502 18 K N 0.854 121.258 120.400 0.006 0.000 2.440 18 K HA 0.103 4.285 4.320 -0.229 0.000 0.270 18 K C -0.367 176.243 176.600 0.016 0.000 0.980 18 K CA 0.240 56.531 56.287 0.007 0.000 0.953 18 K CB 0.549 33.053 32.500 0.007 0.000 0.925 18 K HN -0.132 nan 8.250 nan 0.000 0.497 19 I N 2.063 122.643 120.570 0.017 0.000 2.785 19 I HA 0.352 4.384 4.170 -0.229 0.000 0.302 19 I C -0.694 175.448 176.117 0.040 0.000 1.069 19 I CA -0.581 60.737 61.300 0.029 0.000 1.045 19 I CB 1.904 39.918 38.000 0.023 0.000 1.236 19 I HN 0.427 nan 8.210 nan 0.000 0.429 20 I N 4.711 125.318 120.570 0.063 0.000 2.362 20 I HA 0.634 4.666 4.170 -0.229 0.000 0.289 20 I C -0.291 175.897 176.117 0.118 0.000 0.994 20 I CA -0.656 60.696 61.300 0.087 0.000 1.158 20 I CB 1.537 39.596 38.000 0.099 0.000 1.315 20 I HN 0.593 nan 8.210 nan 0.000 0.451 21 A N 5.044 127.951 122.820 0.146 0.000 2.303 21 A HA 0.596 4.779 4.320 -0.229 0.000 0.320 21 A C -0.506 177.279 177.584 0.336 0.000 1.192 21 A CA -0.478 51.682 52.037 0.206 0.000 0.821 21 A CB 1.101 20.233 19.000 0.220 0.000 1.188 21 A HN 0.692 nan 8.150 nan 0.000 0.492 22 E N 1.912 122.288 120.200 0.293 0.000 2.073 22 E HA 0.453 4.666 4.350 -0.229 0.000 0.269 22 E C -1.723 175.082 176.600 0.342 0.000 0.917 22 E CA -0.192 56.405 56.400 0.328 0.000 0.757 22 E CB 0.161 29.996 29.700 0.225 0.000 1.111 22 E HN 0.487 nan 8.360 nan 0.000 0.410 23 Y N 4.162 124.641 120.300 0.298 0.000 2.393 23 Y HA 0.300 4.711 4.550 -0.233 0.000 0.338 23 Y C 0.230 176.294 175.900 0.272 0.000 1.029 23 Y CA -0.454 57.845 58.100 0.331 0.000 1.239 23 Y CB 0.525 39.300 38.460 0.525 0.000 1.170 23 Y HN 0.448 nan 8.280 nan 0.000 0.515 24 I N 4.467 125.168 120.570 0.218 0.000 2.412 24 I HA 0.372 4.405 4.170 -0.229 0.000 0.296 24 I C -0.629 175.621 176.117 0.221 0.000 0.987 24 I CA -0.683 60.622 61.300 0.008 0.000 1.180 24 I CB 1.079 38.900 38.000 -0.298 0.000 1.340 24 I HN 0.738 nan 8.210 nan 0.000 0.455 25 W N 5.719 126.948 121.300 -0.118 0.000 3.039 25 W HA 0.809 5.332 4.660 -0.228 0.000 0.354 25 W C -2.068 174.314 176.519 -0.227 0.000 1.206 25 W CA -1.025 56.227 57.345 -0.155 0.000 1.134 25 W CB 0.480 29.851 29.460 -0.148 0.000 1.493 25 W HN 0.072 nan 8.180 nan 0.000 0.591 26 I N 2.464 123.000 120.570 -0.057 0.000 2.377 26 I HA 0.590 4.623 4.170 -0.229 0.000 0.293 26 I C 0.845 176.933 176.117 -0.049 0.000 0.987 26 I CA -0.681 60.461 61.300 -0.263 0.000 1.185 26 I CB 1.300 39.014 38.000 -0.478 0.000 1.341 26 I HN 0.744 nan 8.210 nan 0.000 0.455 27 G N 2.942 111.670 108.800 -0.121 0.000 2.525 27 G HA2 0.350 4.173 3.960 -0.229 0.000 0.287 27 G HA3 0.350 4.173 3.960 -0.229 0.000 0.287 27 G C 1.048 175.968 174.900 0.034 0.000 1.350 27 G CA -0.052 45.050 45.100 0.003 0.000 1.039 27 G HN 0.780 nan 8.290 nan 0.000 0.513 28 G N -0.561 108.275 108.800 0.061 0.000 2.485 28 G HA2 -0.191 3.631 3.960 -0.229 0.000 0.221 28 G HA3 -0.191 3.631 3.960 -0.229 0.000 0.221 28 G C 1.911 176.829 174.900 0.030 0.000 1.115 28 G CA 1.932 47.062 45.100 0.051 0.000 0.751 28 G HN 1.059 nan 8.290 nan 0.000 0.567 29 S N -0.754 114.959 115.700 0.022 0.000 2.593 29 S HA 0.361 4.694 4.470 -0.229 0.000 0.217 29 S C 1.952 176.573 174.600 0.035 0.000 0.966 29 S CA 0.932 59.149 58.200 0.028 0.000 0.914 29 S CB -0.051 63.167 63.200 0.030 0.000 0.776 29 S HN 1.536 nan 8.310 nan 0.000 0.523 30 G N 0.833 109.645 108.800 0.020 0.000 2.189 30 G HA2 -0.242 3.580 3.960 -0.229 0.000 0.267 30 G HA3 -0.242 3.580 3.960 -0.229 0.000 0.267 30 G C 0.589 175.540 174.900 0.086 0.000 0.975 30 G CA 0.730 45.848 45.100 0.030 0.000 0.644 30 G HN 0.491 nan 8.290 nan 0.000 0.537 31 M N 0.987 120.637 119.600 0.083 0.000 2.268 31 M HA 0.219 4.562 4.480 -0.229 0.000 0.355 31 M C -0.201 176.170 176.300 0.120 0.000 0.938 31 M CA 0.272 55.670 55.300 0.163 0.000 1.025 31 M CB 0.480 33.162 32.600 0.136 0.000 1.773 31 M HN 0.439 nan 8.290 nan 0.000 0.613 32 D N 1.556 121.967 120.400 0.018 0.000 2.349 32 D HA 0.353 4.856 4.640 -0.229 0.000 0.232 32 D C -0.417 175.809 176.300 -0.123 0.000 1.071 32 D CA -0.273 53.714 54.000 -0.022 0.000 0.832 32 D CB 1.619 42.394 40.800 -0.042 0.000 1.086 32 D HN 0.139 nan 8.370 nan 0.000 0.504 33 L N 2.136 123.313 121.223 -0.076 0.000 2.397 33 L HA 0.344 4.546 4.340 -0.229 0.000 0.271 33 L C 0.861 177.541 176.870 -0.316 0.000 1.148 33 L CA -0.321 54.423 54.840 -0.159 0.000 0.825 33 L CB 0.570 42.673 42.059 0.073 0.000 1.117 33 L HN 0.180 nan 8.230 nan 0.000 0.456 34 R N 1.808 121.900 120.500 -0.679 0.000 2.744 34 R HA 0.692 4.894 4.340 -0.229 0.000 0.279 34 R C -1.101 174.516 176.300 -1.138 0.000 0.977 34 R CA -0.738 54.764 56.100 -0.996 0.000 0.906 34 R CB 2.148 31.497 30.300 -1.585 0.000 1.197 34 R HN 0.734 nan 8.270 nan 0.000 0.463 35 S N 0.337 115.630 115.700 -0.679 0.000 2.550 35 S HA 0.695 5.028 4.470 -0.229 0.000 0.270 35 S C -1.042 173.565 174.600 0.012 0.000 1.145 35 S CA -0.987 57.063 58.200 -0.250 0.000 0.852 35 S CB 2.593 65.813 63.200 0.033 0.000 1.119 35 S HN 0.656 nan 8.310 nan 0.000 0.465 36 K N 0.361 120.924 120.400 0.271 0.000 2.495 36 K HA 0.916 5.098 4.320 -0.229 0.000 0.268 36 K C -1.120 175.729 176.600 0.414 0.000 1.008 36 K CA -1.214 55.232 56.287 0.265 0.000 0.882 36 K CB 1.839 34.438 32.500 0.164 0.000 1.443 36 K HN 0.949 nan 8.250 nan 0.000 0.447 37 A N 1.147 124.200 122.820 0.387 0.000 2.374 37 A HA 0.762 4.944 4.320 -0.229 0.000 0.317 37 A C -1.059 176.746 177.584 0.368 0.000 1.094 37 A CA -1.020 51.250 52.037 0.388 0.000 0.765 37 A CB 1.165 20.313 19.000 0.248 0.000 1.268 37 A HN 0.881 nan 8.150 nan 0.000 0.438 38 R N 0.169 120.770 120.500 0.168 0.000 2.837 38 R HA 0.744 4.946 4.340 -0.229 0.000 0.271 38 R C -1.304 174.975 176.300 -0.036 0.000 0.993 38 R CA -0.527 55.532 56.100 -0.068 0.000 0.931 38 R CB 1.259 31.168 30.300 -0.652 0.000 1.206 38 R HN 0.454 nan 8.270 nan 0.000 0.474 39 T N 2.822 117.345 114.554 -0.052 0.000 2.856 39 T HA 0.409 4.622 4.350 -0.229 0.000 0.292 39 T C 0.064 174.726 174.700 -0.064 0.000 0.980 39 T CA -0.525 61.558 62.100 -0.028 0.000 1.091 39 T CB 0.619 69.480 68.868 -0.012 0.000 0.936 39 T HN 0.287 nan 8.240 nan 0.000 0.503 40 L N 4.128 125.330 121.223 -0.034 0.000 2.341 40 L HA 0.387 4.590 4.340 -0.229 0.000 0.267 40 L C -1.721 175.134 176.870 -0.024 0.000 1.009 40 L CA -2.669 52.147 54.840 -0.040 0.000 0.819 40 L CB 2.315 44.360 42.059 -0.023 0.000 1.323 40 L HN 0.354 nan 8.230 nan 0.000 0.425 41 P HA 0.027 nan 4.420 nan 0.000 0.222 41 P C 0.296 177.588 177.300 -0.012 0.000 1.153 41 P CA 0.453 63.542 63.100 -0.019 0.000 0.798 41 P CB 0.410 32.096 31.700 -0.023 0.000 0.796 42 G N -1.571 107.222 108.800 -0.012 0.000 2.649 42 G HA2 0.500 4.322 3.960 -0.229 0.000 0.290 42 G HA3 0.500 4.322 3.960 -0.229 0.000 0.290 42 G C -3.274 171.621 174.900 -0.008 0.000 1.426 42 G CA -1.306 43.789 45.100 -0.009 0.000 0.794 42 G HN -0.331 nan 8.290 nan 0.000 0.483 43 P HA 0.371 nan 4.420 nan 0.000 0.267 43 P C -0.589 176.701 177.300 -0.017 0.000 1.200 43 P CA -0.179 62.916 63.100 -0.009 0.000 0.772 43 P CB 1.106 32.799 31.700 -0.011 0.000 0.855 44 V N 1.790 121.692 119.914 -0.021 0.000 2.760 44 V HA 0.315 4.298 4.120 -0.229 0.000 0.309 44 V C 0.674 176.742 176.094 -0.044 0.000 1.077 44 V CA -0.342 61.940 62.300 -0.031 0.000 0.910 44 V CB 2.049 33.855 31.823 -0.030 0.000 1.008 44 V HN 0.644 nan 8.190 nan 0.000 0.424 45 T N -0.692 113.832 114.554 -0.050 0.000 2.975 45 T HA 0.171 4.384 4.350 -0.229 0.000 0.257 45 T C 0.068 174.723 174.700 -0.075 0.000 1.003 45 T CA 0.022 62.083 62.100 -0.066 0.000 0.932 45 T CB 0.259 69.091 68.868 -0.060 0.000 1.087 45 T HN 0.637 nan 8.240 nan 0.000 0.512 46 D N 1.765 122.127 120.400 -0.063 0.000 2.344 46 D HA 0.396 4.899 4.640 -0.229 0.000 0.239 46 D C -1.882 174.381 176.300 -0.062 0.000 1.064 46 D CA -2.489 51.474 54.000 -0.063 0.000 0.829 46 D CB 2.075 42.846 40.800 -0.048 0.000 1.129 46 D HN -0.238 nan 8.370 nan 0.000 0.506 47 P HA -0.205 nan 4.420 nan 0.000 0.216 47 P C 0.985 178.259 177.300 -0.044 0.000 1.154 47 P CA 1.302 64.365 63.100 -0.063 0.000 0.865 47 P CB 0.038 31.705 31.700 -0.055 0.000 0.789 48 S N -1.489 114.186 115.700 -0.041 0.000 2.555 48 S HA 0.003 4.335 4.470 -0.229 0.000 0.230 48 S C 1.412 175.986 174.600 -0.043 0.000 0.978 48 S CA 0.635 58.809 58.200 -0.044 0.000 0.934 48 S CB -0.660 62.515 63.200 -0.042 0.000 0.766 48 S HN 0.245 nan 8.310 nan 0.000 0.533 49 K N 0.469 120.846 120.400 -0.039 0.000 2.374 49 K HA 0.343 4.525 4.320 -0.229 0.000 0.196 49 K C -0.220 176.364 176.600 -0.028 0.000 1.023 49 K CA -0.073 56.193 56.287 -0.035 0.000 1.103 49 K CB 0.124 32.603 32.500 -0.034 0.000 0.848 49 K HN 0.367 nan 8.250 nan 0.000 0.528 50 L N 3.450 124.660 121.223 -0.022 0.000 2.292 50 L HA 0.260 4.462 4.340 -0.229 0.000 0.284 50 L C -1.996 174.892 176.870 0.030 0.000 1.065 50 L CA -2.193 52.650 54.840 0.006 0.000 0.806 50 L CB 0.611 42.670 42.059 -0.001 0.000 1.175 50 L HN -0.064 nan 8.230 nan 0.000 0.431 51 P HA 0.107 nan 4.420 nan 0.000 0.271 51 P C -0.884 176.491 177.300 0.125 0.000 1.218 51 P CA -0.328 62.788 63.100 0.026 0.000 0.780 51 P CB 0.764 32.437 31.700 -0.044 0.000 0.901 52 K N 0.788 121.249 120.400 0.102 0.000 2.149 52 K HA 0.321 4.503 4.320 -0.229 0.000 0.245 52 K C -0.278 176.494 176.600 0.286 0.000 1.024 52 K CA 0.125 56.539 56.287 0.211 0.000 0.899 52 K CB 0.376 32.941 32.500 0.108 0.000 1.038 52 K HN 0.476 nan 8.250 nan 0.000 0.496 53 W N 0.642 122.000 121.300 0.096 0.000 3.003 53 W HA 0.291 4.957 4.660 0.010 0.000 0.362 53 W C -1.461 175.032 176.519 -0.043 0.000 1.213 53 W CA -0.743 56.575 57.345 -0.044 0.000 1.157 53 W CB 0.980 30.278 29.460 -0.270 0.000 1.493 53 W HN 0.779 nan 8.180 nan 0.000 0.589 54 N N 0.957 119.564 118.700 -0.155 0.000 2.571 54 N HA 0.599 5.202 4.740 -0.229 0.000 0.273 54 N C -1.657 173.505 175.510 -0.581 0.000 1.340 54 N CA -0.385 52.458 53.050 -0.345 0.000 0.789 54 N CB 3.067 41.416 38.487 -0.230 0.000 1.514 54 N HN 0.430 nan 8.380 nan 0.000 0.499 55 Y N -2.492 117.470 120.300 -0.563 0.000 2.689 55 Y HA 0.440 4.847 4.550 -0.238 0.000 0.333 55 Y C -1.322 174.395 175.900 -0.304 0.000 1.190 55 Y CA -1.188 56.595 58.100 -0.529 0.000 1.063 55 Y CB 0.588 38.597 38.460 -0.751 0.000 1.294 55 Y HN 0.398 nan 8.280 nan 0.000 0.466 56 D N 0.926 121.357 120.400 0.052 0.000 2.470 56 D HA 0.190 4.692 4.640 -0.229 0.000 0.226 56 D C 1.238 177.623 176.300 0.142 0.000 1.196 56 D CA 0.625 54.635 54.000 0.016 0.000 0.979 56 D CB 0.736 41.563 40.800 0.044 0.000 1.059 56 D HN 0.932 nan 8.370 nan 0.000 0.515 57 G N 2.146 110.875 108.800 -0.120 0.000 2.479 57 G HA2 -0.286 3.536 3.960 -0.229 0.000 0.220 57 G HA3 -0.286 3.536 3.960 -0.229 0.000 0.220 57 G C 1.506 176.447 174.900 0.068 0.000 1.115 57 G CA 1.009 46.122 45.100 0.023 0.000 0.757 57 G HN 0.540 nan 8.290 nan 0.000 0.560 58 S N -0.006 115.705 115.700 0.018 0.000 2.447 58 S HA 0.004 4.336 4.470 -0.229 0.000 0.233 58 S C 2.060 176.690 174.600 0.050 0.000 1.006 58 S CA 1.579 59.792 58.200 0.021 0.000 0.957 58 S CB -0.160 63.039 63.200 -0.002 0.000 0.773 58 S HN 0.132 nan 8.310 nan 0.000 0.507 59 S N 0.889 116.641 115.700 0.086 0.000 2.556 59 S HA 0.154 4.487 4.470 -0.229 0.000 0.216 59 S C 1.143 175.806 174.600 0.105 0.000 0.970 59 S CA 0.487 58.738 58.200 0.086 0.000 0.912 59 S CB 0.419 63.667 63.200 0.080 0.000 0.790 59 S HN 0.898 nan 8.310 nan 0.000 0.504 60 T N -2.144 112.500 114.554 0.150 0.000 3.145 60 T HA 0.437 4.650 4.350 -0.229 0.000 0.281 60 T C 1.098 175.866 174.700 0.114 0.000 1.003 60 T CA 0.290 62.479 62.100 0.149 0.000 0.901 60 T CB 0.393 69.422 68.868 0.268 0.000 1.112 60 T HN 0.327 nan 8.240 nan 0.000 0.535 61 G N 1.733 110.584 108.800 0.085 0.000 2.295 61 G HA2 -0.270 3.552 3.960 -0.229 0.000 0.287 61 G HA3 -0.270 3.552 3.960 -0.229 0.000 0.287 61 G C 0.269 175.202 174.900 0.054 0.000 1.055 61 G CA 0.583 45.717 45.100 0.056 0.000 0.922 61 G HN 0.602 nan 8.290 nan 0.000 0.503 62 Q N -1.452 118.386 119.800 0.064 0.000 2.179 62 Q HA 0.591 4.793 4.340 -0.229 0.000 0.244 62 Q C 0.803 176.794 176.000 -0.014 0.000 0.808 62 Q CA 0.693 56.520 55.803 0.040 0.000 0.955 62 Q CB 1.271 30.069 28.738 0.099 0.000 1.141 62 Q HN 1.161 nan 8.270 nan 0.000 0.485 63 A N 1.311 124.121 122.820 -0.017 0.000 2.606 63 A HA 0.674 4.857 4.320 -0.229 0.000 0.293 63 A C -2.848 174.718 177.584 -0.029 0.000 1.082 63 A CA -1.280 50.729 52.037 -0.046 0.000 0.685 63 A CB 1.075 20.018 19.000 -0.094 0.000 1.284 63 A HN -0.147 nan 8.150 nan 0.000 0.408 64 P HA 0.278 nan 4.420 nan 0.000 0.276 64 P C 1.001 178.284 177.300 -0.028 0.000 1.252 64 P CA 0.364 63.450 63.100 -0.025 0.000 0.802 64 P CB 0.890 32.575 31.700 -0.024 0.000 1.035 65 G N 1.502 110.291 108.800 -0.020 0.000 2.422 65 G HA2 -0.237 3.585 3.960 -0.229 0.000 0.218 65 G HA3 -0.237 3.585 3.960 -0.229 0.000 0.218 65 G C 0.892 175.777 174.900 -0.025 0.000 1.146 65 G CA 0.657 45.745 45.100 -0.019 0.000 0.769 65 G HN 0.524 nan 8.290 nan 0.000 0.547 66 E N -0.136 120.049 120.200 -0.024 0.000 2.371 66 E HA 0.110 4.322 4.350 -0.229 0.000 0.194 66 E C 0.478 177.059 176.600 -0.032 0.000 1.012 66 E CA 0.648 57.033 56.400 -0.025 0.000 0.860 66 E CB 0.289 29.977 29.700 -0.019 0.000 0.811 66 E HN 0.328 nan 8.360 nan 0.000 0.502 67 D N -0.294 120.082 120.400 -0.040 0.000 2.861 67 D HA 0.093 4.595 4.640 -0.229 0.000 0.357 67 D C 0.417 176.674 176.300 -0.072 0.000 1.250 67 D CA -0.020 53.949 54.000 -0.051 0.000 0.802 67 D CB 0.023 40.795 40.800 -0.046 0.000 1.141 67 D HN -0.017 nan 8.370 nan 0.000 0.489 68 S N -0.303 115.351 115.700 -0.076 0.000 2.489 68 S HA 0.044 4.376 4.470 -0.229 0.000 0.228 68 S C 0.739 175.239 174.600 -0.167 0.000 0.995 68 S CA 0.013 58.154 58.200 -0.098 0.000 0.934 68 S CB -0.108 63.048 63.200 -0.073 0.000 0.771 68 S HN 0.281 nan 8.310 nan 0.000 0.522 69 E N 1.226 121.324 120.200 -0.169 0.000 2.344 69 E HA 0.410 4.622 4.350 -0.229 0.000 0.270 69 E C -1.167 175.245 176.600 -0.314 0.000 1.021 69 E CA -0.255 56.002 56.400 -0.239 0.000 0.887 69 E CB 1.339 30.941 29.700 -0.163 0.000 0.997 69 E HN 0.147 nan 8.360 nan 0.000 0.429 70 V N 4.592 124.187 119.914 -0.530 0.000 2.735 70 V HA 0.352 4.335 4.120 -0.229 0.000 0.310 70 V C -0.256 175.513 176.094 -0.541 0.000 1.061 70 V CA -0.934 61.018 62.300 -0.581 0.000 0.913 70 V CB 1.862 33.174 31.823 -0.852 0.000 1.005 70 V HN 0.530 nan 8.190 nan 0.000 0.428 71 I N 4.314 124.726 120.570 -0.264 0.000 2.437 71 I HA 0.501 4.534 4.170 -0.229 0.000 0.298 71 I C -0.391 175.756 176.117 0.049 0.000 0.984 71 I CA -0.516 60.750 61.300 -0.057 0.000 1.214 71 I CB 1.624 39.688 38.000 0.107 0.000 1.365 71 I HN 0.396 nan 8.210 nan 0.000 0.469 72 L N 5.802 127.143 121.223 0.196 0.000 2.313 72 L HA 0.380 4.582 4.340 -0.229 0.000 0.283 72 L C -1.094 176.119 176.870 0.571 0.000 1.013 72 L CA -0.738 54.294 54.840 0.320 0.000 0.816 72 L CB 1.097 43.348 42.059 0.320 0.000 1.236 72 L HN 0.312 nan 8.230 nan 0.000 0.419 73 Y N 3.344 123.813 120.300 0.282 0.000 2.342 73 Y HA 0.382 4.795 4.550 -0.229 0.000 0.338 73 Y C -2.133 173.878 175.900 0.185 0.000 0.965 73 Y CA -3.703 54.532 58.100 0.226 0.000 1.159 73 Y CB 0.884 39.493 38.460 0.248 0.000 1.157 73 Y HN 0.349 nan 8.280 nan 0.000 0.486 74 P HA 0.086 nan 4.420 nan 0.000 0.267 74 P C 0.161 177.526 177.300 0.109 0.000 1.205 74 P CA 0.195 63.352 63.100 0.096 0.000 0.765 74 P CB 1.011 32.708 31.700 -0.006 0.000 0.828 75 Q N 1.322 121.179 119.800 0.095 0.000 2.384 75 Q HA 0.363 4.565 4.340 -0.229 0.000 0.264 75 Q C 0.195 176.217 176.000 0.037 0.000 0.825 75 Q CA 0.440 56.301 55.803 0.098 0.000 0.984 75 Q CB 0.910 29.742 28.738 0.157 0.000 1.183 75 Q HN 0.502 nan 8.270 nan 0.000 0.537 76 A N 0.806 123.633 122.820 0.012 0.000 2.486 76 A HA 0.712 4.895 4.320 -0.229 0.000 0.300 76 A C -1.127 176.306 177.584 -0.251 0.000 1.048 76 A CA -0.523 51.434 52.037 -0.134 0.000 0.696 76 A CB 1.243 20.203 19.000 -0.066 0.000 1.278 76 A HN 0.123 nan 8.150 nan 0.000 0.405 77 I N 1.493 121.778 120.570 -0.474 0.000 2.460 77 I HA 0.636 4.669 4.170 -0.229 0.000 0.298 77 I C -1.167 174.492 176.117 -0.762 0.000 0.989 77 I CA -0.391 60.678 61.300 -0.386 0.000 1.173 77 I CB 1.545 39.406 38.000 -0.231 0.000 1.338 77 I HN 0.629 nan 8.210 nan 0.000 0.456 78 F N 3.298 123.231 119.950 -0.029 0.000 2.626 78 F HA 0.441 4.830 4.527 -0.231 0.000 0.311 78 F C -0.234 175.553 175.800 -0.021 0.000 1.088 78 F CA -1.062 56.919 58.000 -0.031 0.000 0.949 78 F CB 1.343 40.335 39.000 -0.014 0.000 1.322 78 F HN 0.167 nan 8.300 nan 0.000 0.461 79 K N 0.838 121.328 120.400 0.150 0.000 2.350 79 K HA 0.132 4.314 4.320 -0.229 0.000 0.279 79 K C -0.750 175.978 176.600 0.213 0.000 1.027 79 K CA -0.456 55.885 56.287 0.090 0.000 0.969 79 K CB 0.434 32.844 32.500 -0.150 0.000 0.954 79 K HN 0.432 nan 8.250 nan 0.000 0.474 80 D N 4.280 124.817 120.400 0.229 0.000 2.336 80 D HA 0.048 4.550 4.640 -0.229 0.000 0.249 80 D C -1.619 174.775 176.300 0.157 0.000 1.213 80 D CA -2.295 51.835 54.000 0.216 0.000 0.870 80 D CB 1.151 42.090 40.800 0.233 0.000 1.076 80 D HN 0.243 nan 8.370 nan 0.000 0.483 81 P HA -0.029 nan 4.420 nan 0.000 0.231 81 P C 1.144 178.104 177.300 -0.566 0.000 1.168 81 P CA 0.481 63.289 63.100 -0.487 0.000 0.779 81 P CB 0.100 31.417 31.700 -0.640 0.000 0.844 82 F N 0.773 120.707 119.950 -0.026 0.000 2.123 82 F HA 0.132 4.519 4.527 -0.233 0.000 0.289 82 F C 2.746 178.534 175.800 -0.020 0.000 1.099 82 F CA 0.836 58.817 58.000 -0.031 0.000 1.234 82 F CB -0.839 38.166 39.000 0.008 0.000 1.034 82 F HN -0.302 nan 8.300 nan 0.000 0.479 83 R N 0.071 120.702 120.500 0.220 0.000 2.236 83 R HA 0.092 4.295 4.340 -0.229 0.000 0.208 83 R C 0.650 177.002 176.300 0.087 0.000 1.036 83 R CA 0.179 56.363 56.100 0.140 0.000 1.001 83 R CB -0.111 30.281 30.300 0.153 0.000 0.896 83 R HN 0.200 nan 8.270 nan 0.000 0.464 84 R N -1.794 118.748 120.500 0.070 0.000 3.819 84 R HA -0.287 3.915 4.340 -0.229 0.000 0.488 84 R C 0.950 177.332 176.300 0.137 0.000 0.241 84 R CA 0.933 57.081 56.100 0.081 0.000 1.530 84 R CB -1.490 28.787 30.300 -0.037 0.000 1.019 84 R HN 0.456 nan 8.270 nan 0.000 0.557 85 G N -0.322 108.558 108.800 0.133 0.000 2.652 85 G HA2 -0.408 3.414 3.960 -0.229 0.000 0.318 85 G HA3 -0.408 3.414 3.960 -0.229 0.000 0.318 85 G C 0.274 175.234 174.900 0.101 0.000 1.295 85 G CA 0.826 45.987 45.100 0.102 0.000 0.999 85 G HN 0.667 nan 8.290 nan 0.000 0.548 86 N N 2.354 121.094 118.700 0.068 0.000 2.270 86 N HA 0.060 4.663 4.740 -0.229 0.000 0.198 86 N C 0.447 175.991 175.510 0.058 0.000 1.117 86 N CA 0.113 53.191 53.050 0.048 0.000 0.845 86 N CB -0.144 38.359 38.487 0.027 0.000 0.980 86 N HN 0.483 nan 8.380 nan 0.000 0.486 87 N N 1.427 120.179 118.700 0.087 0.000 2.467 87 N HA 0.243 4.845 4.740 -0.229 0.000 0.262 87 N C 0.329 175.906 175.510 0.113 0.000 1.234 87 N CA 0.085 53.194 53.050 0.098 0.000 0.952 87 N CB 1.534 40.089 38.487 0.113 0.000 1.158 87 N HN 0.168 nan 8.380 nan 0.000 0.463 88 I N -2.416 118.220 120.570 0.111 0.000 2.865 88 I HA 0.516 4.548 4.170 -0.229 0.000 0.302 88 I C -1.057 175.137 176.117 0.127 0.000 1.140 88 I CA -1.083 60.279 61.300 0.103 0.000 1.021 88 I CB 1.671 39.698 38.000 0.045 0.000 1.233 88 I HN 0.134 nan 8.210 nan 0.000 0.427 89 L N 4.542 125.853 121.223 0.146 0.000 2.322 89 L HA 0.720 4.923 4.340 -0.229 0.000 0.279 89 L C -0.749 176.182 176.870 0.103 0.000 1.036 89 L CA -1.114 53.806 54.840 0.132 0.000 0.807 89 L CB 1.941 44.097 42.059 0.162 0.000 1.226 89 L HN 0.406 nan 8.230 nan 0.000 0.433 90 V N 3.391 123.311 119.914 0.010 0.000 2.447 90 V HA 0.297 4.280 4.120 -0.229 0.000 0.292 90 V C -0.077 176.011 176.094 -0.010 0.000 1.021 90 V CA -0.416 61.835 62.300 -0.081 0.000 0.850 90 V CB 1.616 33.194 31.823 -0.409 0.000 1.005 90 V HN 0.687 nan 8.190 nan 0.000 0.426 91 M N 4.999 124.664 119.600 0.109 0.000 2.235 91 M HA 0.538 4.881 4.480 -0.229 0.000 0.351 91 M C -0.441 175.947 176.300 0.147 0.000 1.178 91 M CA 0.469 55.864 55.300 0.157 0.000 1.143 91 M CB 0.570 33.344 32.600 0.289 0.000 1.530 91 M HN 0.728 nan 8.290 nan 0.000 0.461 92 C N 2.295 121.702 119.300 0.179 0.000 2.973 92 C HA 0.766 5.088 4.460 -0.229 0.000 0.329 92 C C -0.711 174.385 174.990 0.177 0.000 1.327 92 C CA -0.701 58.446 59.018 0.214 0.000 1.632 92 C CB 2.366 30.283 27.740 0.295 0.000 2.098 92 C HN 0.818 nan 8.230 nan 0.000 0.469 93 D N -0.412 120.095 120.400 0.178 0.000 2.738 93 D HA 0.566 5.068 4.640 -0.229 0.000 0.237 93 D C -1.387 174.842 176.300 -0.119 0.000 1.123 93 D CA -0.068 53.956 54.000 0.040 0.000 0.856 93 D CB 1.726 42.662 40.800 0.227 0.000 1.552 93 D HN 0.613 nan 8.370 nan 0.000 0.480 94 C N 2.942 121.972 119.300 -0.449 0.000 2.351 94 C HA 0.676 4.999 4.460 -0.229 0.000 0.326 94 C C -0.855 173.595 174.990 -0.900 0.000 1.272 94 C CA -0.548 58.184 59.018 -0.477 0.000 1.650 94 C CB -0.584 27.029 27.740 -0.212 0.000 2.257 94 C HN 0.473 nan 8.230 nan 0.000 0.505 95 Y N 0.279 120.366 120.300 -0.356 0.000 2.562 95 Y HA 0.513 4.924 4.550 -0.232 0.000 0.345 95 Y C 0.822 176.565 175.900 -0.262 0.000 1.045 95 Y CA -0.716 57.157 58.100 -0.378 0.000 1.028 95 Y CB 1.419 39.517 38.460 -0.603 0.000 1.297 95 Y HN 0.691 nan 8.280 nan 0.000 0.463 96 T N -1.581 112.947 114.554 -0.042 0.000 2.766 96 T HA 0.152 4.365 4.350 -0.229 0.000 0.295 96 T C -2.052 172.635 174.700 -0.022 0.000 1.024 96 T CA -1.385 60.679 62.100 -0.060 0.000 1.018 96 T CB 0.909 69.742 68.868 -0.058 0.000 1.002 96 T HN 0.388 nan 8.240 nan 0.000 0.532 97 P HA 0.140 nan 4.420 nan 0.000 0.223 97 P C 1.130 178.431 177.300 0.001 0.000 1.151 97 P CA 0.728 63.819 63.100 -0.014 0.000 0.787 97 P CB -0.279 31.402 31.700 -0.032 0.000 0.788 98 A N -0.429 122.386 122.820 -0.008 0.000 2.235 98 A HA 0.397 4.579 4.320 -0.229 0.000 0.208 98 A C 1.665 179.249 177.584 0.001 0.000 1.172 98 A CA 0.721 52.755 52.037 -0.006 0.000 0.786 98 A CB -1.459 17.532 19.000 -0.014 0.000 0.804 98 A HN 0.246 nan 8.150 nan 0.000 0.479 99 G N -0.585 108.222 108.800 0.012 0.000 2.143 99 G HA2 -0.206 3.617 3.960 -0.229 0.000 0.248 99 G HA3 -0.206 3.617 3.960 -0.229 0.000 0.248 99 G C -0.241 174.655 174.900 -0.007 0.000 0.991 99 G CA 0.259 45.356 45.100 -0.005 0.000 0.689 99 G HN 0.514 nan 8.290 nan 0.000 0.522 100 E N 1.172 121.376 120.200 0.006 0.000 2.283 100 E HA 0.333 4.545 4.350 -0.229 0.000 0.278 100 E C -2.233 174.348 176.600 -0.031 0.000 1.027 100 E CA -1.869 54.507 56.400 -0.040 0.000 0.843 100 E CB 1.550 31.213 29.700 -0.062 0.000 1.062 100 E HN 0.267 nan 8.360 nan 0.000 0.401 101 P HA 0.122 nan 4.420 nan 0.000 0.276 101 P C 0.231 177.326 177.300 -0.343 0.000 1.235 101 P CA -0.222 62.571 63.100 -0.512 0.000 0.772 101 P CB 0.372 31.637 31.700 -0.726 0.000 0.871 102 I N 1.835 122.197 120.570 -0.347 0.000 3.004 102 I HA 0.237 4.269 4.170 -0.229 0.000 0.287 102 I C -1.501 174.522 176.117 -0.155 0.000 1.144 102 I CA -2.259 58.919 61.300 -0.203 0.000 1.353 102 I CB -0.476 37.422 38.000 -0.171 0.000 1.417 102 I HN 0.106 nan 8.210 nan 0.000 0.602 103 P HA -0.136 nan 4.420 nan 0.000 0.219 103 P C 1.082 178.356 177.300 -0.044 0.000 1.146 103 P CA 1.597 64.663 63.100 -0.056 0.000 0.808 103 P CB -0.164 31.516 31.700 -0.033 0.000 0.779 104 T N -5.390 109.133 114.554 -0.052 0.000 3.107 104 T HA 0.024 4.236 4.350 -0.229 0.000 0.249 104 T C 0.638 175.305 174.700 -0.054 0.000 1.096 104 T CA -0.328 61.753 62.100 -0.031 0.000 1.012 104 T CB -1.008 67.853 68.868 -0.012 0.000 0.977 104 T HN 0.102 nan 8.240 nan 0.000 0.527 105 N N 1.619 120.252 118.700 -0.112 0.000 2.402 105 N HA 0.096 4.698 4.740 -0.229 0.000 0.252 105 N C 0.812 176.271 175.510 -0.086 0.000 1.118 105 N CA -0.472 52.483 53.050 -0.158 0.000 0.945 105 N CB 0.266 38.553 38.487 -0.333 0.000 1.147 105 N HN 0.009 nan 8.380 nan 0.000 0.495 106 K N 2.711 123.088 120.400 -0.038 0.000 2.358 106 K HA 0.011 4.193 4.320 -0.229 0.000 0.200 106 K C 1.388 177.924 176.600 -0.107 0.000 1.030 106 K CA -0.034 56.266 56.287 0.022 0.000 1.097 106 K CB 0.387 32.978 32.500 0.150 0.000 0.862 106 K HN 0.561 nan 8.250 nan 0.000 0.534 107 R N 0.098 120.374 120.500 -0.373 0.000 2.073 107 R HA -0.098 4.105 4.340 -0.229 0.000 0.229 107 R C 1.966 178.155 176.300 -0.185 0.000 1.120 107 R CA 1.043 56.735 56.100 -0.680 0.000 0.967 107 R CB -0.212 29.616 30.300 -0.786 0.000 0.862 107 R HN 0.129 nan 8.270 nan 0.000 0.436 108 Y N 1.016 121.211 120.300 -0.175 0.000 2.097 108 Y HA -0.285 4.127 4.550 -0.231 0.000 0.282 108 Y C 2.368 178.260 175.900 -0.013 0.000 1.152 108 Y CA 2.355 60.429 58.100 -0.044 0.000 1.136 108 Y CB -0.159 38.279 38.460 -0.037 0.000 0.975 108 Y HN 0.104 nan 8.280 nan 0.000 0.498 109 S N 0.367 116.111 115.700 0.072 0.000 2.359 109 S HA -0.281 4.051 4.470 -0.229 0.000 0.224 109 S C 2.190 176.752 174.600 -0.062 0.000 1.035 109 S CA 1.215 59.409 58.200 -0.011 0.000 1.018 109 S CB -0.889 62.339 63.200 0.045 0.000 0.876 109 S HN 0.636 nan 8.310 nan 0.000 0.448 110 A N 1.419 124.232 122.820 -0.012 0.000 1.969 110 A HA 0.228 4.410 4.320 -0.229 0.000 0.218 110 A C 2.333 179.993 177.584 0.126 0.000 1.169 110 A CA 1.505 53.573 52.037 0.052 0.000 0.635 110 A CB -0.952 18.178 19.000 0.215 0.000 0.810 110 A HN 0.512 nan 8.150 nan 0.000 0.445 111 A N -0.123 122.731 122.820 0.058 0.000 1.898 111 A HA -0.135 4.047 4.320 -0.229 0.000 0.216 111 A C 2.132 179.728 177.584 0.020 0.000 1.181 111 A CA 1.663 53.754 52.037 0.090 0.000 0.620 111 A CB -0.416 18.583 19.000 -0.002 0.000 0.819 111 A HN 0.438 nan 8.150 nan 0.000 0.442 112 K N -0.415 119.904 120.400 -0.136 0.000 2.044 112 K HA -0.146 4.036 4.320 -0.229 0.000 0.210 112 K C 1.881 178.437 176.600 -0.072 0.000 1.049 112 K CA 1.757 57.963 56.287 -0.136 0.000 0.927 112 K CB -0.459 31.919 32.500 -0.203 0.000 0.713 112 K HN 0.575 nan 8.250 nan 0.000 0.443 113 I N -0.012 120.482 120.570 -0.128 0.000 2.286 113 I HA -0.250 3.782 4.170 -0.229 0.000 0.248 113 I C 1.780 177.784 176.117 -0.189 0.000 1.115 113 I CA 1.271 62.447 61.300 -0.207 0.000 1.392 113 I CB -0.216 37.570 38.000 -0.357 0.000 1.065 113 I HN 0.032 nan 8.210 nan 0.000 0.418 114 F N 0.105 120.101 119.950 0.076 0.000 2.710 114 F HA -0.005 4.384 4.527 -0.230 0.000 0.298 114 F C 2.518 178.367 175.800 0.081 0.000 1.137 114 F CA 0.466 58.530 58.000 0.107 0.000 1.444 114 F CB -0.465 38.616 39.000 0.134 0.000 1.111 114 F HN -0.084 nan 8.300 nan 0.000 0.580 115 S N -0.980 114.830 115.700 0.183 0.000 2.388 115 S HA -0.085 4.248 4.470 -0.229 0.000 0.223 115 S C 1.054 175.704 174.600 0.083 0.000 1.034 115 S CA 0.388 58.657 58.200 0.115 0.000 0.963 115 S CB -0.391 62.847 63.200 0.063 0.000 0.827 115 S HN 0.278 nan 8.310 nan 0.000 0.481 116 S N 3.322 119.056 115.700 0.056 0.000 3.074 116 S HA -0.017 4.315 4.470 -0.229 0.000 0.359 116 S C -1.802 172.836 174.600 0.064 0.000 1.207 116 S CA -0.849 57.378 58.200 0.044 0.000 1.061 116 S CB 0.469 63.682 63.200 0.022 0.000 0.769 116 S HN 0.066 nan 8.310 nan 0.000 0.512 117 P HA -0.094 nan 4.420 nan 0.000 0.221 117 P C 1.382 178.719 177.300 0.063 0.000 1.150 117 P CA 0.893 64.028 63.100 0.059 0.000 0.800 117 P CB 0.014 31.741 31.700 0.045 0.000 0.787 118 E N -0.283 119.952 120.200 0.059 0.000 2.285 118 E HA -0.041 4.172 4.350 -0.229 0.000 0.194 118 E C 1.677 178.326 176.600 0.080 0.000 0.997 118 E CA 0.819 57.254 56.400 0.059 0.000 0.845 118 E CB -1.146 28.584 29.700 0.050 0.000 0.782 118 E HN 0.101 nan 8.360 nan 0.000 0.491 119 V N 2.015 121.988 119.914 0.099 0.000 2.300 119 V HA -0.087 3.896 4.120 -0.229 0.000 0.241 119 V C 2.695 178.892 176.094 0.171 0.000 1.034 119 V CA 1.630 64.016 62.300 0.144 0.000 1.021 119 V CB -0.850 31.055 31.823 0.137 0.000 0.662 119 V HN 0.390 nan 8.190 nan 0.000 0.458 120 A N 0.322 123.241 122.820 0.165 0.000 1.940 120 A HA -0.290 3.892 4.320 -0.229 0.000 0.221 120 A C 2.349 180.001 177.584 0.113 0.000 1.190 120 A CA 2.673 54.805 52.037 0.158 0.000 0.647 120 A CB -0.911 18.166 19.000 0.128 0.000 0.821 120 A HN 0.640 nan 8.150 nan 0.000 0.457 121 A N -1.244 121.626 122.820 0.084 0.000 1.969 121 A HA -0.092 4.090 4.320 -0.229 0.000 0.218 121 A C 1.916 179.520 177.584 0.033 0.000 1.169 121 A CA 1.503 53.572 52.037 0.052 0.000 0.635 121 A CB -0.304 18.721 19.000 0.041 0.000 0.810 121 A HN 0.487 nan 8.150 nan 0.000 0.445 122 E N -0.500 119.729 120.200 0.048 0.000 2.358 122 E HA -0.055 4.157 4.350 -0.229 0.000 0.195 122 E C -0.096 176.493 176.600 -0.020 0.000 1.010 122 E CA 0.228 56.636 56.400 0.013 0.000 0.856 122 E CB -0.132 29.596 29.700 0.047 0.000 0.795 122 E HN 0.671 nan 8.360 nan 0.000 0.504 123 E N 1.226 121.457 120.200 0.052 0.000 2.369 123 E HA -0.156 4.056 4.350 -0.229 0.000 0.165 123 E C -2.406 174.210 176.600 0.027 0.000 1.622 123 E CA -0.272 56.170 56.400 0.070 0.000 0.660 123 E CB -0.285 29.426 29.700 0.019 0.000 1.085 123 E HN 0.082 nan 8.360 nan 0.000 0.346 124 P HA 0.158 nan 4.420 nan 0.000 0.277 124 P C -0.609 176.806 177.300 0.192 0.000 1.240 124 P CA -0.031 63.095 63.100 0.043 0.000 0.798 124 P CB 0.436 32.303 31.700 0.278 0.000 0.979 125 W N 1.870 122.940 121.300 -0.383 0.000 2.656 125 W HA 0.415 4.938 4.660 -0.229 0.000 0.327 125 W C -0.878 175.391 176.519 -0.418 0.000 1.041 125 W CA -0.044 57.138 57.345 -0.272 0.000 1.229 125 W CB 0.878 30.221 29.460 -0.195 0.000 1.397 125 W HN 0.291 nan 8.180 nan 0.000 0.479 126 Y N 1.238 121.645 120.300 0.178 0.000 2.391 126 Y HA 0.623 5.035 4.550 -0.229 0.000 0.341 126 Y C 0.715 176.592 175.900 -0.039 0.000 0.965 126 Y CA -1.307 56.855 58.100 0.104 0.000 1.067 126 Y CB 2.099 40.616 38.460 0.094 0.000 1.199 126 Y HN 0.488 nan 8.280 nan 0.000 0.450 127 G N 3.323 112.169 108.800 0.077 0.000 2.437 127 G HA2 0.541 4.363 3.960 -0.229 0.000 0.315 127 G HA3 0.541 4.363 3.960 -0.229 0.000 0.315 127 G C -1.419 173.479 174.900 -0.004 0.000 1.210 127 G CA -0.528 44.556 45.100 -0.026 0.000 0.943 127 G HN 0.611 nan 8.290 nan 0.000 0.471 128 I N 0.051 120.600 120.570 -0.034 0.000 2.441 128 I HA 0.573 4.606 4.170 -0.229 0.000 0.295 128 I C -0.391 175.640 176.117 -0.143 0.000 0.994 128 I CA -0.903 60.348 61.300 -0.082 0.000 1.144 128 I CB 1.869 39.791 38.000 -0.131 0.000 1.314 128 I HN 0.411 nan 8.210 nan 0.000 0.445 129 E N 5.573 125.679 120.200 -0.156 0.000 2.035 129 E HA 0.217 4.429 4.350 -0.229 0.000 0.271 129 E C -1.046 175.341 176.600 -0.355 0.000 0.953 129 E CA -0.563 55.706 56.400 -0.218 0.000 0.777 129 E CB 1.029 30.646 29.700 -0.138 0.000 1.104 129 E HN 0.511 nan 8.360 nan 0.000 0.408 130 Q N 3.253 122.718 119.800 -0.559 0.000 2.337 130 Q HA 0.095 4.298 4.340 -0.229 0.000 0.255 130 Q C -0.891 174.891 176.000 -0.363 0.000 0.997 130 Q CA 0.167 55.614 55.803 -0.593 0.000 0.925 130 Q CB 0.541 28.640 28.738 -1.065 0.000 1.212 130 Q HN 0.347 nan 8.270 nan 0.000 0.436 131 E N 3.348 123.443 120.200 -0.175 0.000 2.242 131 E HA 0.483 4.696 4.350 -0.229 0.000 0.275 131 E C -1.043 175.622 176.600 0.108 0.000 1.002 131 E CA -0.710 55.631 56.400 -0.098 0.000 0.841 131 E CB 1.123 30.722 29.700 -0.168 0.000 1.109 131 E HN 0.655 nan 8.360 nan 0.000 0.394 132 Y N -2.188 118.093 120.300 -0.032 0.000 2.705 132 Y HA 0.609 5.022 4.550 -0.228 0.000 0.332 132 Y C -0.972 174.868 175.900 -0.100 0.000 1.221 132 Y CA -1.185 56.854 58.100 -0.101 0.000 1.059 132 Y CB 1.233 39.576 38.460 -0.196 0.000 1.298 132 Y HN 0.223 nan 8.280 nan 0.000 0.459 133 T N 2.486 117.001 114.554 -0.065 0.000 2.876 133 T HA 0.601 4.814 4.350 -0.229 0.000 0.289 133 T C -0.931 173.725 174.700 -0.074 0.000 1.014 133 T CA -0.715 61.304 62.100 -0.135 0.000 0.986 133 T CB 1.531 70.269 68.868 -0.217 0.000 1.021 133 T HN 0.621 nan 8.240 nan 0.000 0.458 134 L N 3.058 124.249 121.223 -0.053 0.000 2.309 134 L HA 0.642 4.845 4.340 -0.229 0.000 0.282 134 L C -0.679 176.090 176.870 -0.168 0.000 1.036 134 L CA -0.871 53.942 54.840 -0.046 0.000 0.806 134 L CB 1.035 43.131 42.059 0.062 0.000 1.220 134 L HN 0.367 nan 8.230 nan 0.000 0.429 135 L N 2.773 123.898 121.223 -0.164 0.000 2.401 135 L HA 0.426 4.629 4.340 -0.229 0.000 0.266 135 L C -0.497 176.293 176.870 -0.133 0.000 0.991 135 L CA -0.793 53.926 54.840 -0.201 0.000 0.818 135 L CB 2.406 44.347 42.059 -0.196 0.000 1.321 135 L HN 0.585 nan 8.230 nan 0.000 0.413 136 Q N 2.418 122.149 119.800 -0.116 0.000 2.313 136 Q HA 0.113 4.315 4.340 -0.229 0.000 0.266 136 Q C -0.245 175.721 176.000 -0.057 0.000 0.989 136 Q CA 0.089 55.852 55.803 -0.067 0.000 0.890 136 Q CB 1.222 29.939 28.738 -0.034 0.000 1.200 136 Q HN 0.284 nan 8.270 nan 0.000 0.396 137 K N 2.542 122.909 120.400 -0.054 0.000 2.485 137 K HA -0.178 4.004 4.320 -0.229 0.000 0.277 137 K C -0.329 176.244 176.600 -0.045 0.000 0.990 137 K CA 0.460 56.715 56.287 -0.053 0.000 0.994 137 K CB 0.391 32.861 32.500 -0.050 0.000 0.906 137 K HN 0.674 nan 8.250 nan 0.000 0.488 138 D N 0.258 120.631 120.400 -0.045 0.000 3.000 138 D HA -0.231 4.271 4.640 -0.229 0.000 0.201 138 D C 1.138 177.413 176.300 -0.042 0.000 1.381 138 D CA 2.583 56.558 54.000 -0.041 0.000 2.051 138 D CB -1.183 39.593 40.800 -0.040 0.000 1.331 138 D HN 0.803 nan 8.370 nan 0.000 0.502 139 T N -2.124 112.407 114.554 -0.038 0.000 3.014 139 T HA 0.057 4.269 4.350 -0.229 0.000 0.263 139 T C 0.877 175.573 174.700 -0.005 0.000 1.078 139 T CA 1.320 63.395 62.100 -0.041 0.000 1.135 139 T CB 0.058 68.900 68.868 -0.044 0.000 0.895 139 T HN 0.199 nan 8.240 nan 0.000 0.480 140 N N 0.139 118.839 118.700 -0.001 0.000 2.776 140 N HA -0.122 4.480 4.740 -0.229 0.000 0.250 140 N C -0.861 174.679 175.510 0.051 0.000 1.112 140 N CA 0.697 53.743 53.050 -0.007 0.000 0.733 140 N CB -1.772 36.706 38.487 -0.015 0.000 1.097 140 N HN 0.772 nan 8.380 nan 0.000 0.558 141 W N 0.477 121.625 121.300 -0.254 0.000 2.551 141 W HA 0.397 4.920 4.660 -0.230 0.000 0.330 141 W C -2.303 173.939 176.519 -0.462 0.000 1.063 141 W CA -1.931 55.198 57.345 -0.359 0.000 1.222 141 W CB 1.436 30.735 29.460 -0.269 0.000 1.349 141 W HN -0.131 nan 8.180 nan 0.000 0.536 142 P HA -0.058 nan 4.420 nan 0.000 0.265 142 P C 0.041 176.909 177.300 -0.719 0.000 1.193 142 P CA 0.280 62.686 63.100 -1.158 0.000 0.765 142 P CB 0.453 30.728 31.700 -2.375 0.000 0.823 143 L N 3.286 124.277 121.223 -0.387 0.000 2.601 143 L HA -0.039 4.163 4.340 -0.229 0.000 0.277 143 L C 1.529 178.235 176.870 -0.274 0.000 1.219 143 L CA 1.653 56.374 54.840 -0.198 0.000 0.915 143 L CB -0.718 41.309 42.059 -0.054 0.000 1.160 143 L HN 0.852 nan 8.230 nan 0.000 0.494 144 G N 2.999 111.575 108.800 -0.373 0.000 2.241 144 G HA2 -0.271 3.551 3.960 -0.229 0.000 0.244 144 G HA3 -0.271 3.551 3.960 -0.229 0.000 0.244 144 G C -0.337 174.227 174.900 -0.559 0.000 0.998 144 G CA -0.088 44.443 45.100 -0.948 0.000 0.621 144 G HN 0.575 nan 8.290 nan 0.000 0.519 145 W N 3.080 124.045 121.300 -0.559 0.000 2.261 145 W HA 0.579 5.102 4.660 -0.229 0.000 0.323 145 W C -1.485 174.972 176.519 -0.104 0.000 1.243 145 W CA -2.226 54.908 57.345 -0.351 0.000 1.210 145 W CB 0.150 29.280 29.460 -0.550 0.000 1.149 145 W HN 0.041 nan 8.180 nan 0.000 0.562 146 P HA 0.237 nan 4.420 nan 0.000 0.277 146 P C -0.404 177.009 177.300 0.189 0.000 1.240 146 P CA -0.243 62.934 63.100 0.128 0.000 0.798 146 P CB 1.070 32.812 31.700 0.070 0.000 0.979 147 I N 0.811 121.404 120.570 0.038 0.000 2.533 147 I HA 0.267 4.299 4.170 -0.229 0.000 0.284 147 I C 1.541 177.493 176.117 -0.275 0.000 1.109 147 I CA 0.506 61.713 61.300 -0.156 0.000 1.412 147 I CB -0.606 37.301 38.000 -0.155 0.000 1.396 147 I HN 0.695 nan 8.210 nan 0.000 0.543 148 G N 3.766 112.191 108.800 -0.626 0.000 2.198 148 G HA2 -0.008 3.815 3.960 -0.229 0.000 0.257 148 G HA3 -0.008 3.815 3.960 -0.229 0.000 0.257 148 G C 0.162 174.903 174.900 -0.265 0.000 1.042 148 G CA 0.011 44.797 45.100 -0.524 0.000 0.791 148 G HN 1.268 nan 8.290 nan 0.000 0.502 149 G N -1.833 106.864 108.800 -0.171 0.000 2.606 149 G HA2 0.799 4.622 3.960 -0.229 0.000 0.300 149 G HA3 0.799 4.622 3.960 -0.229 0.000 0.300 149 G C -1.280 173.579 174.900 -0.068 0.000 1.360 149 G CA -0.858 44.236 45.100 -0.010 0.000 0.783 149 G HN 0.595 nan 8.290 nan 0.000 0.484 150 F N 0.490 120.544 119.950 0.172 0.000 2.599 150 F HA 0.664 5.054 4.527 -0.229 0.000 0.311 150 F C -1.783 173.888 175.800 -0.216 0.000 1.076 150 F CA -1.481 56.459 58.000 -0.100 0.000 0.937 150 F CB 2.329 41.361 39.000 0.053 0.000 1.282 150 F HN 0.329 nan 8.300 nan 0.000 0.460 151 P HA 0.270 nan 4.420 nan 0.000 0.289 151 P C -0.124 177.242 177.300 0.110 0.000 1.299 151 P CA -0.336 62.661 63.100 -0.172 0.000 0.766 151 P CB 0.375 31.804 31.700 -0.452 0.000 1.226 152 G N 0.276 109.201 108.800 0.208 0.000 2.630 152 G HA2 0.262 4.085 3.960 -0.229 0.000 0.236 152 G HA3 0.262 4.085 3.960 -0.229 0.000 0.236 152 G C -2.326 172.766 174.900 0.321 0.000 1.248 152 G CA -0.542 44.689 45.100 0.219 0.000 0.844 152 G HN 0.372 nan 8.290 nan 0.000 0.588 153 P HA 0.100 nan 4.420 nan 0.000 0.272 153 P C 0.109 177.505 177.300 0.160 0.000 1.230 153 P CA -0.287 62.836 63.100 0.038 0.000 0.788 153 P CB 0.485 32.131 31.700 -0.089 0.000 0.949 154 Q N 0.067 119.941 119.800 0.123 0.000 2.414 154 Q HA 0.273 4.476 4.340 -0.229 0.000 0.288 154 Q C 1.099 177.128 176.000 0.048 0.000 1.086 154 Q CA 1.506 57.462 55.803 0.255 0.000 0.943 154 Q CB -0.083 28.753 28.738 0.164 0.000 1.282 154 Q HN 0.839 nan 8.270 nan 0.000 0.438 155 G N 1.464 110.269 108.800 0.008 0.000 4.083 155 G HA2 -0.148 3.675 3.960 -0.229 0.000 0.179 155 G HA3 -0.148 3.675 3.960 -0.229 0.000 0.179 155 G C -1.834 172.967 174.900 -0.166 0.000 2.061 155 G CA -0.037 45.011 45.100 -0.088 0.000 1.122 155 G HN 0.619 nan 8.290 nan 0.000 0.350 156 P HA 0.280 nan 4.420 nan 0.000 0.249 156 P C 0.697 177.787 177.300 -0.350 0.000 1.229 156 P CA 0.480 63.352 63.100 -0.381 0.000 0.788 156 P CB -0.191 31.251 31.700 -0.430 0.000 1.072 157 Y N -1.497 118.808 120.300 0.008 0.000 2.301 157 Y HA 0.014 4.427 4.550 -0.229 0.000 0.295 157 Y C 1.337 177.184 175.900 -0.088 0.000 1.119 157 Y CA -0.475 57.591 58.100 -0.056 0.000 1.162 157 Y CB -0.882 37.565 38.460 -0.023 0.000 1.046 157 Y HN -0.188 nan 8.280 nan 0.000 0.538 158 Y N 1.283 121.590 120.300 0.010 0.000 2.804 158 Y HA -0.059 4.353 4.550 -0.229 0.000 0.338 158 Y C 0.744 176.599 175.900 -0.074 0.000 1.252 158 Y CA -0.580 57.487 58.100 -0.056 0.000 1.576 158 Y CB -0.233 38.212 38.460 -0.024 0.000 1.223 158 Y HN 0.391 nan 8.280 nan 0.000 0.536 159 C N 3.986 122.925 119.300 -0.602 0.000 4.259 159 C HA -0.209 4.113 4.460 -0.229 0.000 0.294 159 C C 1.282 176.155 174.990 -0.194 0.000 1.459 159 C CA 0.561 59.312 59.018 -0.444 0.000 2.016 159 C CB -2.403 25.008 27.740 -0.548 0.000 1.274 159 C HN 1.247 nan 8.230 nan 0.000 0.792 160 G N -0.421 108.285 108.800 -0.156 0.000 2.547 160 G HA2 0.715 4.538 3.960 -0.229 0.000 0.291 160 G HA3 0.715 4.538 3.960 -0.229 0.000 0.291 160 G C -0.493 174.376 174.900 -0.051 0.000 1.211 160 G CA -0.082 44.966 45.100 -0.086 0.000 0.950 160 G HN 1.133 nan 8.290 nan 0.000 0.504 161 I N -3.061 117.488 120.570 -0.035 0.000 2.865 161 I HA 0.905 4.937 4.170 -0.229 0.000 0.302 161 I C 0.115 176.218 176.117 -0.024 0.000 1.140 161 I CA -0.781 60.512 61.300 -0.011 0.000 1.021 161 I CB 2.256 40.258 38.000 0.005 0.000 1.233 161 I HN 1.367 nan 8.210 nan 0.000 0.427 162 G N 2.332 111.123 108.800 -0.015 0.000 2.484 162 G HA2 0.271 4.094 3.960 -0.229 0.000 0.685 162 G HA3 0.271 4.094 3.960 -0.229 0.000 0.685 162 G C 0.083 174.966 174.900 -0.028 0.000 1.294 162 G CA -0.208 44.885 45.100 -0.013 0.000 0.879 162 G HN 1.393 nan 8.290 nan 0.000 0.646 163 A N -0.284 122.544 122.820 0.013 0.000 1.969 163 A HA 0.156 4.339 4.320 -0.229 0.000 0.218 163 A C 1.915 179.545 177.584 0.077 0.000 1.169 163 A CA 2.400 54.467 52.037 0.050 0.000 0.635 163 A CB -0.370 18.683 19.000 0.087 0.000 0.810 163 A HN 1.200 nan 8.150 nan 0.000 0.445 164 E N 0.088 120.329 120.200 0.067 0.000 2.489 164 E HA 0.070 4.283 4.350 -0.229 0.000 0.193 164 E C 1.232 177.884 176.600 0.087 0.000 1.057 164 E CA 0.761 57.260 56.400 0.165 0.000 0.866 164 E CB 0.019 29.806 29.700 0.145 0.000 0.916 164 E HN 0.674 nan 8.360 nan 0.000 0.500 165 K N -0.186 120.112 120.400 -0.170 0.000 2.403 165 K HA 0.205 4.387 4.320 -0.229 0.000 0.199 165 K C 0.430 176.683 176.600 -0.579 0.000 1.199 165 K CA 0.347 56.540 56.287 -0.157 0.000 0.924 165 K CB 0.820 33.271 32.500 -0.081 0.000 1.137 165 K HN 0.003 nan 8.250 nan 0.000 0.510 166 S N 1.297 116.581 115.700 -0.693 0.000 2.640 166 S HA 0.482 4.815 4.470 -0.229 0.000 0.320 166 S C -1.264 173.126 174.600 -0.350 0.000 1.097 166 S CA -0.833 57.123 58.200 -0.406 0.000 1.092 166 S CB 0.112 63.282 63.200 -0.050 0.000 0.988 166 S HN 0.064 nan 8.310 nan 0.000 0.470 167 F N 3.101 123.257 119.950 0.344 0.000 2.361 167 F HA 0.644 5.034 4.527 -0.230 0.000 0.364 167 F C 1.351 177.366 175.800 0.359 0.000 1.117 167 F CA -0.561 57.615 58.000 0.293 0.000 1.071 167 F CB 1.287 40.401 39.000 0.190 0.000 1.188 167 F HN 0.850 nan 8.300 nan 0.000 0.464 168 G N 2.257 111.237 108.800 0.300 0.000 2.130 168 G HA2 -0.284 3.539 3.960 -0.229 0.000 0.216 168 G HA3 -0.284 3.539 3.960 -0.229 0.000 0.216 168 G C 1.350 176.099 174.900 -0.252 0.000 0.999 168 G CA 0.166 45.294 45.100 0.045 0.000 0.686 168 G HN 0.664 nan 8.290 nan 0.000 0.515 169 R N 0.081 120.462 120.500 -0.198 0.000 2.105 169 R HA -0.135 4.068 4.340 -0.229 0.000 0.239 169 R C 2.135 178.279 176.300 -0.260 0.000 1.135 169 R CA 2.096 57.973 56.100 -0.372 0.000 0.967 169 R CB -0.342 29.911 30.300 -0.077 0.000 0.861 169 R HN 0.408 nan 8.270 nan 0.000 0.442 170 D N 0.413 120.735 120.400 -0.131 0.000 2.412 170 D HA -0.264 4.239 4.640 -0.229 0.000 0.191 170 D C 1.752 177.981 176.300 -0.117 0.000 1.019 170 D CA 2.120 56.065 54.000 -0.091 0.000 0.866 170 D CB -0.302 40.466 40.800 -0.054 0.000 0.966 170 D HN 0.288 nan 8.370 nan 0.000 0.459 171 I N -0.205 120.271 120.570 -0.157 0.000 2.179 171 I HA -0.246 3.787 4.170 -0.229 0.000 0.242 171 I C 2.424 178.451 176.117 -0.150 0.000 1.088 171 I CA 0.573 61.791 61.300 -0.137 0.000 1.357 171 I CB -0.154 37.756 38.000 -0.149 0.000 1.051 171 I HN -0.044 nan 8.210 nan 0.000 0.409 172 V N 0.552 120.283 119.914 -0.306 0.000 2.255 172 V HA -0.332 3.651 4.120 -0.229 0.000 0.247 172 V C 2.092 178.159 176.094 -0.045 0.000 1.051 172 V CA 2.127 64.270 62.300 -0.261 0.000 1.018 172 V CB -0.716 30.726 31.823 -0.636 0.000 0.641 172 V HN 0.404 nan 8.190 nan 0.000 0.445 173 D N 0.049 120.413 120.400 -0.060 0.000 2.178 173 D HA -0.105 4.398 4.640 -0.229 0.000 0.201 173 D C 2.197 178.516 176.300 0.031 0.000 0.980 173 D CA 1.550 55.573 54.000 0.038 0.000 0.842 173 D CB -0.247 40.551 40.800 -0.004 0.000 0.948 173 D HN 0.445 nan 8.370 nan 0.000 0.472 174 A N 0.536 123.351 122.820 -0.007 0.000 1.858 174 A HA -0.237 3.945 4.320 -0.229 0.000 0.216 174 A C 2.122 179.701 177.584 -0.009 0.000 1.190 174 A CA 1.709 53.733 52.037 -0.022 0.000 0.617 174 A CB -0.983 18.005 19.000 -0.021 0.000 0.827 174 A HN 0.375 nan 8.150 nan 0.000 0.443 175 H N -2.056 116.965 119.070 -0.081 0.000 2.289 175 H HA -0.233 4.185 4.556 -0.230 0.000 0.296 175 H C 1.989 177.279 175.328 -0.063 0.000 1.091 175 H CA 2.309 58.285 56.048 -0.120 0.000 1.274 175 H CB -0.536 29.114 29.762 -0.187 0.000 1.364 175 H HN 0.667 nan 8.280 nan 0.000 0.490 176 Y N 1.450 121.690 120.300 -0.099 0.000 2.069 176 Y HA -0.321 4.091 4.550 -0.230 0.000 0.278 176 Y C 2.777 178.575 175.900 -0.170 0.000 1.175 176 Y CA 1.827 59.853 58.100 -0.124 0.000 1.134 176 Y CB 0.067 38.514 38.460 -0.021 0.000 0.965 176 Y HN 0.234 nan 8.280 nan 0.000 0.498 177 K N -0.158 120.228 120.400 -0.023 0.000 2.057 177 K HA -0.154 4.029 4.320 -0.229 0.000 0.206 177 K C 2.311 178.845 176.600 -0.109 0.000 1.050 177 K CA 0.791 57.012 56.287 -0.110 0.000 0.935 177 K CB -0.338 32.084 32.500 -0.130 0.000 0.715 177 K HN 0.373 nan 8.250 nan 0.000 0.439 178 A N 1.525 124.233 122.820 -0.187 0.000 1.884 178 A HA -0.264 3.918 4.320 -0.229 0.000 0.219 178 A C 2.502 179.961 177.584 -0.208 0.000 1.197 178 A CA 1.912 53.787 52.037 -0.269 0.000 0.637 178 A CB -1.252 17.523 19.000 -0.376 0.000 0.827 178 A HN 0.434 nan 8.150 nan 0.000 0.450 179 C N -1.002 118.107 119.300 -0.318 0.000 2.413 179 C HA -0.101 4.222 4.460 -0.229 0.000 0.277 179 C C 2.670 177.597 174.990 -0.103 0.000 1.228 179 C CA 1.108 59.952 59.018 -0.291 0.000 1.731 179 C CB -1.629 25.835 27.740 -0.460 0.000 2.042 179 C HN 0.648 nan 8.230 nan 0.000 0.468 180 L N -0.472 120.730 121.223 -0.034 0.000 2.013 180 L HA -0.255 3.947 4.340 -0.229 0.000 0.212 180 L C 2.493 179.374 176.870 0.018 0.000 1.073 180 L CA 2.253 57.096 54.840 0.006 0.000 0.753 180 L CB -0.855 41.201 42.059 -0.005 0.000 0.890 180 L HN 0.487 nan 8.230 nan 0.000 0.432 181 Y N 0.421 120.661 120.300 -0.101 0.000 2.181 181 Y HA -0.261 4.150 4.550 -0.232 0.000 0.288 181 Y C 2.444 178.311 175.900 -0.055 0.000 1.146 181 Y CA 1.418 59.467 58.100 -0.086 0.000 1.164 181 Y CB -0.195 38.194 38.460 -0.119 0.000 0.982 181 Y HN 0.103 nan 8.280 nan 0.000 0.515 182 A N -0.145 122.731 122.820 0.093 0.000 2.019 182 A HA 0.129 4.311 4.320 -0.229 0.000 0.219 182 A C 1.981 179.627 177.584 0.103 0.000 1.164 182 A CA 1.527 53.609 52.037 0.075 0.000 0.644 182 A CB -1.330 17.691 19.000 0.034 0.000 0.805 182 A HN 1.113 nan 8.150 nan 0.000 0.449 183 G N -1.794 107.043 108.800 0.062 0.000 2.138 183 G HA2 -0.127 3.695 3.960 -0.229 0.000 0.193 183 G HA3 -0.127 3.695 3.960 -0.229 0.000 0.193 183 G C -0.061 174.949 174.900 0.183 0.000 0.998 183 G CA -0.080 45.087 45.100 0.111 0.000 0.668 183 G HN 0.313 nan 8.290 nan 0.000 0.516 184 I N 1.183 121.789 120.570 0.061 0.000 2.556 184 I HA 0.127 4.159 4.170 -0.229 0.000 0.284 184 I C 0.745 176.869 176.117 0.011 0.000 1.114 184 I CA -0.595 60.700 61.300 -0.009 0.000 1.418 184 I CB 0.787 38.687 38.000 -0.166 0.000 1.394 184 I HN 0.156 nan 8.210 nan 0.000 0.552 185 N N 6.955 125.669 118.700 0.023 0.000 2.549 185 N HA 0.130 4.732 4.740 -0.229 0.000 0.267 185 N C -0.594 174.920 175.510 0.006 0.000 1.182 185 N CA 0.052 53.104 53.050 0.003 0.000 1.019 185 N CB -0.145 38.325 38.487 -0.027 0.000 1.380 185 N HN 0.582 nan 8.380 nan 0.000 0.505 186 I N 2.014 122.601 120.570 0.029 0.000 2.336 186 I HA 0.203 4.236 4.170 -0.229 0.000 0.292 186 I C 0.933 177.090 176.117 0.066 0.000 0.991 186 I CA -0.183 61.143 61.300 0.043 0.000 1.227 186 I CB 0.961 38.968 38.000 0.013 0.000 1.366 186 I HN 0.487 nan 8.210 nan 0.000 0.466 187 S N 4.758 120.476 115.700 0.030 0.000 2.492 187 S HA 0.565 4.898 4.470 -0.229 0.000 0.218 187 S C 0.643 175.268 174.600 0.042 0.000 1.016 187 S CA 0.178 58.399 58.200 0.036 0.000 0.916 187 S CB 0.355 63.555 63.200 -0.001 0.000 0.791 187 S HN 0.975 nan 8.310 nan 0.000 0.513 188 G N 0.849 109.609 108.800 -0.066 0.000 2.316 188 G HA2 0.451 4.273 3.960 -0.229 0.000 0.296 188 G HA3 0.451 4.273 3.960 -0.229 0.000 0.296 188 G C -1.596 173.181 174.900 -0.205 0.000 1.399 188 G CA -0.546 44.478 45.100 -0.127 0.000 0.833 188 G HN 0.769 nan 8.290 nan 0.000 0.565 189 I N -1.909 118.568 120.570 -0.155 0.000 3.174 189 I HA 0.987 5.019 4.170 -0.229 0.000 0.313 189 I C -0.987 175.176 176.117 0.076 0.000 1.155 189 I CA -1.410 59.875 61.300 -0.025 0.000 0.977 189 I CB 2.855 40.819 38.000 -0.060 0.000 1.248 189 I HN 0.977 nan 8.210 nan 0.000 0.453 190 N N 0.489 119.275 118.700 0.144 0.000 2.815 190 N HA 0.494 5.096 4.740 -0.229 0.000 0.253 190 N C -0.918 174.617 175.510 0.042 0.000 1.202 190 N CA -0.808 52.283 53.050 0.069 0.000 0.925 190 N CB 1.191 39.631 38.487 -0.079 0.000 1.622 190 N HN 1.002 nan 8.380 nan 0.000 0.497 191 G N 0.244 108.911 108.800 -0.221 0.000 2.378 191 G HA2 0.320 4.143 3.960 -0.229 0.000 0.255 191 G HA3 0.320 4.143 3.960 -0.229 0.000 0.255 191 G C -0.356 174.193 174.900 -0.586 0.000 1.270 191 G CA -0.188 44.382 45.100 -0.882 0.000 0.876 191 G HN 0.552 nan 8.290 nan 0.000 0.521 192 E N 0.843 120.715 120.200 -0.547 0.000 2.700 192 E HA 0.207 4.419 4.350 -0.229 0.000 0.253 192 E C 1.691 178.282 176.600 -0.015 0.000 1.175 192 E CA -0.768 55.534 56.400 -0.163 0.000 1.010 192 E CB 1.493 31.112 29.700 -0.134 0.000 1.284 192 E HN 0.127 nan 8.360 nan 0.000 0.557 193 V N 0.573 120.573 119.914 0.143 0.000 2.358 193 V HA -0.138 3.844 4.120 -0.229 0.000 0.246 193 V C 1.547 177.773 176.094 0.219 0.000 1.047 193 V CA 1.330 63.751 62.300 0.201 0.000 1.035 193 V CB -0.251 31.661 31.823 0.147 0.000 0.658 193 V HN 0.538 nan 8.190 nan 0.000 0.452 194 M N 3.169 122.849 119.600 0.133 0.000 2.146 194 M HA 0.329 4.671 4.480 -0.229 0.000 0.357 194 M C -2.534 173.750 176.300 -0.027 0.000 1.261 194 M CA -1.886 53.514 55.300 0.166 0.000 1.106 194 M CB 1.594 34.299 32.600 0.175 0.000 1.612 194 M HN -0.030 nan 8.290 nan 0.000 0.470 195 P HA 0.096 nan 4.420 nan 0.000 0.263 195 P C 0.477 177.841 177.300 0.107 0.000 1.195 195 P CA 1.077 63.972 63.100 -0.342 0.000 0.762 195 P CB 0.504 31.693 31.700 -0.852 0.000 0.799 196 G N 1.713 110.587 108.800 0.125 0.000 2.175 196 G HA2 -0.231 3.591 3.960 -0.229 0.000 0.244 196 G HA3 -0.231 3.591 3.960 -0.229 0.000 0.244 196 G C -0.002 174.881 174.900 -0.029 0.000 0.982 196 G CA -0.048 45.141 45.100 0.147 0.000 0.641 196 G HN 0.710 nan 8.290 nan 0.000 0.527 197 Q N -0.551 119.097 119.800 -0.254 0.000 2.293 197 Q HA 0.626 4.828 4.340 -0.229 0.000 0.261 197 Q C -0.652 174.987 176.000 -0.601 0.000 0.960 197 Q CA -1.010 54.603 55.803 -0.317 0.000 0.882 197 Q CB 1.102 29.702 28.738 -0.230 0.000 1.275 197 Q HN 0.332 nan 8.270 nan 0.000 0.445 198 W N 1.280 122.214 121.300 -0.611 0.000 3.021 198 W HA 0.542 5.065 4.660 -0.228 0.000 0.337 198 W C -0.681 175.480 176.519 -0.597 0.000 1.171 198 W CA -0.528 56.471 57.345 -0.577 0.000 1.060 198 W CB 1.537 30.670 29.460 -0.545 0.000 1.472 198 W HN 0.572 nan 8.180 nan 0.000 0.594 199 E N 0.988 121.226 120.200 0.063 0.000 2.352 199 E HA 0.464 4.676 4.350 -0.229 0.000 0.280 199 E C -1.834 174.906 176.600 0.233 0.000 0.930 199 E CA -0.698 55.730 56.400 0.047 0.000 0.765 199 E CB 1.820 31.495 29.700 -0.041 0.000 1.219 199 E HN 0.281 nan 8.360 nan 0.000 0.434 200 F N 0.543 120.573 119.950 0.132 0.000 2.588 200 F HA 0.638 5.028 4.527 -0.229 0.000 0.314 200 F C -1.177 174.616 175.800 -0.011 0.000 1.069 200 F CA -0.877 57.140 58.000 0.027 0.000 0.931 200 F CB 1.412 40.443 39.000 0.052 0.000 1.260 200 F HN 0.221 nan 8.300 nan 0.000 0.465 201 Q N 1.654 121.521 119.800 0.112 0.000 2.333 201 Q HA 0.613 4.815 4.340 -0.229 0.000 0.267 201 Q C -1.226 174.842 176.000 0.113 0.000 1.012 201 Q CA -0.940 54.875 55.803 0.019 0.000 0.824 201 Q CB 2.575 31.308 28.738 -0.008 0.000 1.290 201 Q HN 0.666 nan 8.270 nan 0.000 0.449 202 V N 3.132 123.090 119.914 0.073 0.000 2.320 202 V HA 0.393 4.375 4.120 -0.229 0.000 0.265 202 V C 0.857 176.943 176.094 -0.014 0.000 1.048 202 V CA -0.319 62.016 62.300 0.058 0.000 0.865 202 V CB 0.302 32.157 31.823 0.053 0.000 1.043 202 V HN 0.900 nan 8.190 nan 0.000 0.474 203 G N 6.784 115.566 108.800 -0.030 0.000 2.593 203 G HA2 0.186 4.008 3.960 -0.229 0.000 0.279 203 G HA3 0.186 4.008 3.960 -0.229 0.000 0.279 203 G C -2.408 172.403 174.900 -0.148 0.000 1.329 203 G CA -0.820 44.230 45.100 -0.084 0.000 1.036 203 G HN 0.577 nan 8.290 nan 0.000 0.555 204 P HA 0.228 nan 4.420 nan 0.000 0.269 204 P C -0.710 176.302 177.300 -0.480 0.000 1.263 204 P CA 0.197 63.049 63.100 -0.413 0.000 0.813 204 P CB 0.833 32.138 31.700 -0.659 0.000 0.868 205 S N 1.928 117.469 115.700 -0.265 0.000 2.513 205 S HA 0.442 4.774 4.470 -0.229 0.000 0.299 205 S C -0.170 174.403 174.600 -0.046 0.000 1.087 205 S CA -0.810 57.288 58.200 -0.169 0.000 1.012 205 S CB 1.594 64.758 63.200 -0.060 0.000 1.044 205 S HN 0.371 nan 8.310 nan 0.000 0.485 206 V N 2.555 122.450 119.914 -0.032 0.000 2.461 206 V HA 0.758 4.740 4.120 -0.229 0.000 0.275 206 V C 0.981 177.079 176.094 0.007 0.000 1.047 206 V CA 0.727 63.091 62.300 0.107 0.000 0.955 206 V CB -0.165 31.749 31.823 0.152 0.000 0.988 206 V HN 1.213 nan 8.190 nan 0.000 0.471 207 G N 5.154 113.945 108.800 -0.014 0.000 2.698 207 G HA2 -0.416 3.406 3.960 -0.229 0.000 0.337 207 G HA3 -0.416 3.406 3.960 -0.229 0.000 0.337 207 G C 0.710 175.005 174.900 -1.008 0.000 1.286 207 G CA 1.232 45.784 45.100 -0.912 0.000 1.000 207 G HN 1.372 nan 8.290 nan 0.000 0.547 208 I N 2.122 122.242 120.570 -0.751 0.000 2.286 208 I HA -0.089 3.944 4.170 -0.229 0.000 0.248 208 I C 3.103 179.216 176.117 -0.007 0.000 1.115 208 I CA 2.685 63.852 61.300 -0.221 0.000 1.392 208 I CB -0.491 37.547 38.000 0.063 0.000 1.065 208 I HN 0.781 nan 8.210 nan 0.000 0.418 209 S N -1.417 114.271 115.700 -0.020 0.000 2.469 209 S HA -0.168 4.164 4.470 -0.229 0.000 0.238 209 S C 2.165 176.796 174.600 0.053 0.000 0.998 209 S CA 1.267 59.506 58.200 0.066 0.000 0.957 209 S CB -0.917 62.314 63.200 0.051 0.000 0.764 209 S HN 0.524 nan 8.310 nan 0.000 0.514 210 S N 1.973 117.658 115.700 -0.025 0.000 2.344 210 S HA -0.001 4.332 4.470 -0.229 0.000 0.217 210 S C 2.170 176.717 174.600 -0.089 0.000 1.033 210 S CA 1.600 59.767 58.200 -0.054 0.000 1.017 210 S CB -1.467 61.674 63.200 -0.098 0.000 0.941 210 S HN 0.740 nan 8.310 nan 0.000 0.430 211 G N 1.403 110.141 108.800 -0.103 0.000 2.513 211 G HA2 -0.302 3.520 3.960 -0.229 0.000 0.219 211 G HA3 -0.302 3.520 3.960 -0.229 0.000 0.219 211 G C 1.182 175.979 174.900 -0.171 0.000 1.160 211 G CA 1.476 46.422 45.100 -0.256 0.000 0.767 211 G HN 0.545 nan 8.290 nan 0.000 0.571 212 D N 0.197 120.710 120.400 0.188 0.000 2.104 212 D HA -0.089 4.413 4.640 -0.229 0.000 0.194 212 D C 2.691 179.100 176.300 0.182 0.000 0.994 212 D CA 1.121 55.306 54.000 0.308 0.000 0.830 212 D CB -0.352 40.670 40.800 0.371 0.000 0.959 212 D HN 0.437 nan 8.370 nan 0.000 0.452 213 Q N -0.018 119.846 119.800 0.106 0.000 2.119 213 Q HA -0.065 4.137 4.340 -0.229 0.000 0.201 213 Q C 2.387 178.336 176.000 -0.085 0.000 0.972 213 Q CA 0.576 56.364 55.803 -0.024 0.000 0.847 213 Q CB 0.101 28.852 28.738 0.021 0.000 0.903 213 Q HN 0.111 nan 8.270 nan 0.000 0.433 214 V N -0.294 119.550 119.914 -0.116 0.000 2.255 214 V HA -0.275 3.707 4.120 -0.229 0.000 0.247 214 V C 1.666 177.627 176.094 -0.221 0.000 1.051 214 V CA 1.943 64.129 62.300 -0.190 0.000 1.018 214 V CB -0.621 30.982 31.823 -0.366 0.000 0.641 214 V HN 0.496 nan 8.190 nan 0.000 0.445 215 W N -0.428 120.763 121.300 -0.183 0.000 2.318 215 W HA -0.203 4.321 4.660 -0.226 0.000 0.313 215 W C 2.463 178.940 176.519 -0.071 0.000 1.221 215 W CA 1.567 58.825 57.345 -0.145 0.000 1.266 215 W CB -0.794 28.575 29.460 -0.152 0.000 1.150 215 W HN 0.002 nan 8.180 nan 0.000 0.496 216 V N 0.433 120.409 119.914 0.103 0.000 2.407 216 V HA -0.297 3.686 4.120 -0.229 0.000 0.248 216 V C 2.275 178.360 176.094 -0.015 0.000 1.055 216 V CA 1.848 64.129 62.300 -0.032 0.000 1.049 216 V CB -1.471 30.113 31.823 -0.398 0.000 0.662 216 V HN 0.268 nan 8.190 nan 0.000 0.455 217 A N 0.010 122.789 122.820 -0.069 0.000 1.902 217 A HA -0.227 3.956 4.320 -0.229 0.000 0.217 217 A C 2.376 180.012 177.584 0.087 0.000 1.181 217 A CA 1.801 53.806 52.037 -0.053 0.000 0.623 217 A CB -0.466 18.495 19.000 -0.065 0.000 0.818 217 A HN 0.503 nan 8.150 nan 0.000 0.443 218 R N -2.237 118.328 120.500 0.107 0.000 2.081 218 R HA -0.142 4.060 4.340 -0.229 0.000 0.235 218 R C 2.149 178.543 176.300 0.158 0.000 1.131 218 R CA 1.633 57.800 56.100 0.112 0.000 0.960 218 R CB -0.537 29.733 30.300 -0.050 0.000 0.856 218 R HN 0.710 nan 8.270 nan 0.000 0.436 219 Y N 1.521 121.872 120.300 0.086 0.000 2.128 219 Y HA -0.237 4.178 4.550 -0.225 0.000 0.284 219 Y C 1.977 177.936 175.900 0.099 0.000 1.154 219 Y CA 1.659 59.806 58.100 0.077 0.000 1.149 219 Y CB -0.202 38.299 38.460 0.068 0.000 0.976 219 Y HN -0.063 nan 8.280 nan 0.000 0.505 220 I N -0.521 120.201 120.570 0.253 0.000 2.208 220 I HA -0.305 3.728 4.170 -0.229 0.000 0.245 220 I C 2.342 178.580 176.117 0.202 0.000 1.097 220 I CA 1.299 62.758 61.300 0.265 0.000 1.363 220 I CB -0.513 37.563 38.000 0.127 0.000 1.051 220 I HN 0.332 nan 8.210 nan 0.000 0.413 221 L N 1.045 122.337 121.223 0.115 0.000 1.989 221 L HA -0.258 3.944 4.340 -0.229 0.000 0.211 221 L C 2.478 179.265 176.870 -0.138 0.000 1.071 221 L CA 2.061 56.819 54.840 -0.138 0.000 0.749 221 L CB -0.574 41.210 42.059 -0.457 0.000 0.890 221 L HN 0.203 nan 8.230 nan 0.000 0.431 222 E N -1.240 118.883 120.200 -0.128 0.000 2.150 222 E HA -0.195 4.018 4.350 -0.229 0.000 0.193 222 E C 2.216 178.680 176.600 -0.227 0.000 0.985 222 E CA 0.570 56.873 56.400 -0.162 0.000 0.814 222 E CB 0.030 29.662 29.700 -0.115 0.000 0.752 222 E HN 0.335 nan 8.360 nan 0.000 0.466 223 R N 0.195 120.506 120.500 -0.314 0.000 2.115 223 R HA -0.087 4.116 4.340 -0.229 0.000 0.230 223 R C 2.308 178.450 176.300 -0.263 0.000 1.111 223 R CA 0.885 56.726 56.100 -0.432 0.000 0.976 223 R CB -0.356 29.479 30.300 -0.775 0.000 0.870 223 R HN 0.375 nan 8.270 nan 0.000 0.445 224 I N 0.633 121.164 120.570 -0.064 0.000 2.193 224 I HA -0.242 3.790 4.170 -0.229 0.000 0.240 224 I C 2.552 178.632 176.117 -0.061 0.000 1.084 224 I CA 1.762 63.074 61.300 0.021 0.000 1.365 224 I CB -0.721 37.336 38.000 0.095 0.000 1.064 224 I HN 0.252 nan 8.210 nan 0.000 0.410 225 T N -1.411 113.084 114.554 -0.098 0.000 2.720 225 T HA -0.297 3.915 4.350 -0.229 0.000 0.268 225 T C 1.707 176.343 174.700 -0.106 0.000 1.037 225 T CA 1.722 63.760 62.100 -0.105 0.000 1.144 225 T CB -0.605 68.186 68.868 -0.128 0.000 0.864 225 T HN 0.442 nan 8.240 nan 0.000 0.444 226 E N 0.937 121.056 120.200 -0.135 0.000 2.070 226 E HA -0.173 4.039 4.350 -0.229 0.000 0.197 226 E C 2.217 178.749 176.600 -0.113 0.000 1.004 226 E CA 1.663 57.981 56.400 -0.136 0.000 0.805 226 E CB -0.387 29.204 29.700 -0.182 0.000 0.744 226 E HN 0.684 nan 8.360 nan 0.000 0.451 227 I N 0.802 121.305 120.570 -0.112 0.000 2.208 227 I HA -0.269 3.764 4.170 -0.229 0.000 0.245 227 I C 2.491 178.573 176.117 -0.057 0.000 1.097 227 I CA 1.143 62.395 61.300 -0.079 0.000 1.363 227 I CB -0.302 37.666 38.000 -0.053 0.000 1.051 227 I HN 0.190 nan 8.210 nan 0.000 0.413 228 A N 0.288 123.074 122.820 -0.055 0.000 2.168 228 A HA 0.142 4.325 4.320 -0.229 0.000 0.215 228 A C 1.824 179.381 177.584 -0.045 0.000 1.152 228 A CA 0.941 52.951 52.037 -0.044 0.000 0.716 228 A CB -0.779 18.194 19.000 -0.045 0.000 0.794 228 A HN 0.617 nan 8.150 nan 0.000 0.465 229 G N -1.494 107.273 108.800 -0.056 0.000 2.225 229 G HA2 -0.104 3.718 3.960 -0.229 0.000 0.264 229 G HA3 -0.104 3.718 3.960 -0.229 0.000 0.264 229 G C -0.088 174.779 174.900 -0.055 0.000 1.060 229 G CA 0.291 45.359 45.100 -0.053 0.000 0.833 229 G HN 0.933 nan 8.290 nan 0.000 0.498 230 V N -0.842 119.033 119.914 -0.065 0.000 3.040 230 V HA 0.746 4.729 4.120 -0.229 0.000 0.312 230 V C 0.315 176.356 176.094 -0.088 0.000 1.115 230 V CA -0.880 61.379 62.300 -0.069 0.000 0.998 230 V CB 2.386 34.174 31.823 -0.059 0.000 1.042 230 V HN 0.348 nan 8.190 nan 0.000 0.433 231 V N 3.057 122.914 119.914 -0.096 0.000 2.547 231 V HA 0.559 4.542 4.120 -0.229 0.000 0.299 231 V C -0.351 175.657 176.094 -0.142 0.000 1.040 231 V CA -0.662 61.569 62.300 -0.115 0.000 0.913 231 V CB 1.849 33.608 31.823 -0.106 0.000 0.992 231 V HN 0.646 nan 8.190 nan 0.000 0.449 232 V N 2.014 121.816 119.914 -0.187 0.000 2.472 232 V HA 0.739 4.721 4.120 -0.229 0.000 0.290 232 V C 0.219 176.099 176.094 -0.357 0.000 1.037 232 V CA -0.451 61.674 62.300 -0.291 0.000 0.908 232 V CB 1.307 32.852 31.823 -0.463 0.000 0.985 232 V HN 0.985 nan 8.190 nan 0.000 0.454 233 T N 0.022 114.350 114.554 -0.377 0.000 2.856 233 T HA 0.674 4.887 4.350 -0.229 0.000 0.283 233 T C -0.239 174.180 174.700 -0.467 0.000 1.008 233 T CA -0.358 61.539 62.100 -0.338 0.000 0.997 233 T CB 1.525 70.291 68.868 -0.171 0.000 0.992 233 T HN 0.347 nan 8.240 nan 0.000 0.454 234 F N 0.038 119.980 119.950 -0.013 0.000 2.641 234 F HA 0.238 4.627 4.527 -0.229 0.000 0.302 234 F C 1.386 177.169 175.800 -0.028 0.000 1.098 234 F CA -0.834 57.154 58.000 -0.019 0.000 1.318 234 F CB 0.336 39.312 39.000 -0.040 0.000 1.035 234 F HN 0.617 nan 8.300 nan 0.000 0.551 235 D N 3.643 124.086 120.400 0.071 0.000 2.487 235 D HA -0.040 4.463 4.640 -0.229 0.000 0.243 235 D C -1.456 174.858 176.300 0.024 0.000 1.154 235 D CA -0.986 53.038 54.000 0.040 0.000 0.876 235 D CB 1.440 42.240 40.800 -0.001 0.000 1.161 235 D HN 0.061 nan 8.370 nan 0.000 0.478 236 P HA -0.080 nan 4.420 nan 0.000 0.223 236 P C 0.122 177.433 177.300 0.018 0.000 1.151 236 P CA 0.946 64.063 63.100 0.029 0.000 0.787 236 P CB 0.366 32.091 31.700 0.042 0.000 0.788 237 K N 0.148 120.556 120.400 0.013 0.000 2.865 237 K HA 0.264 4.446 4.320 -0.229 0.000 0.215 237 K C -2.192 174.401 176.600 -0.012 0.000 1.120 237 K CA -1.639 54.653 56.287 0.009 0.000 1.037 237 K CB 0.943 33.465 32.500 0.037 0.000 1.233 237 K HN -0.199 nan 8.250 nan 0.000 0.577 238 P HA 0.007 nan 4.420 nan 0.000 0.222 238 P C -0.054 177.171 177.300 -0.126 0.000 1.153 238 P CA 0.483 63.515 63.100 -0.113 0.000 0.798 238 P CB 0.433 32.014 31.700 -0.199 0.000 0.796 239 I N 1.069 121.574 120.570 -0.108 0.000 2.436 239 I HA 0.370 4.403 4.170 -0.229 0.000 0.289 239 I C -2.601 173.598 176.117 0.136 0.000 1.010 239 I CA -3.738 57.532 61.300 -0.050 0.000 1.098 239 I CB 1.283 39.142 38.000 -0.236 0.000 1.266 239 I HN -0.227 nan 8.210 nan 0.000 0.434 240 P HA 0.491 nan 4.420 nan 0.000 0.275 240 P C 0.394 177.880 177.300 0.310 0.000 1.228 240 P CA 0.417 63.644 63.100 0.212 0.000 0.786 240 P CB 0.921 32.732 31.700 0.185 0.000 0.927 241 G N 1.983 110.909 108.800 0.209 0.000 2.445 241 G HA2 -0.187 3.635 3.960 -0.229 0.000 0.212 241 G HA3 -0.187 3.635 3.960 -0.229 0.000 0.212 241 G C -0.684 174.233 174.900 0.027 0.000 1.217 241 G CA -0.247 44.939 45.100 0.144 0.000 1.002 241 G HN 0.540 nan 8.290 nan 0.000 0.574 242 D N 1.131 121.398 120.400 -0.221 0.000 2.767 242 D HA 0.466 4.968 4.640 -0.229 0.000 0.231 242 D C -0.733 175.024 176.300 -0.904 0.000 1.105 242 D CA 0.262 54.035 54.000 -0.378 0.000 1.024 242 D CB -0.514 40.053 40.800 -0.390 0.000 1.123 242 D HN 0.442 nan 8.370 nan 0.000 0.470 243 W N 0.929 122.077 121.300 -0.253 0.000 3.259 243 W HA 0.293 4.816 4.660 -0.229 0.000 0.331 243 W C -0.080 176.202 176.519 -0.396 0.000 1.144 243 W CA -1.290 55.943 57.345 -0.187 0.000 1.227 243 W CB 0.633 30.104 29.460 0.020 0.000 1.371 243 W HN -0.209 nan 8.180 nan 0.000 0.491 244 N N 1.139 119.836 118.700 -0.006 0.000 2.345 244 N HA 0.238 4.840 4.740 -0.229 0.000 0.243 244 N C 0.539 176.041 175.510 -0.012 0.000 1.246 244 N CA 0.852 53.877 53.050 -0.041 0.000 0.863 244 N CB 0.587 39.111 38.487 0.062 0.000 1.096 244 N HN 0.621 nan 8.380 nan 0.000 0.446 245 G N -0.627 108.172 108.800 -0.002 0.000 2.543 245 G HA2 0.649 4.471 3.960 -0.229 0.000 0.290 245 G HA3 0.649 4.471 3.960 -0.229 0.000 0.290 245 G C -1.127 173.776 174.900 0.005 0.000 1.310 245 G CA -0.320 44.787 45.100 0.012 0.000 1.025 245 G HN 0.659 nan 8.290 nan 0.000 0.502 246 A N -1.145 121.673 122.820 -0.004 0.000 2.356 246 A HA 0.862 5.044 4.320 -0.229 0.000 0.310 246 A C 0.125 177.690 177.584 -0.032 0.000 1.075 246 A CA 0.094 52.112 52.037 -0.032 0.000 0.746 246 A CB 1.632 20.609 19.000 -0.038 0.000 1.221 246 A HN 1.529 nan 8.150 nan 0.000 0.443 247 G N -0.376 108.363 108.800 -0.101 0.000 2.816 247 G HA2 0.710 4.532 3.960 -0.229 0.000 0.288 247 G HA3 0.710 4.532 3.960 -0.229 0.000 0.288 247 G C -0.450 174.301 174.900 -0.249 0.000 1.334 247 G CA -0.032 44.994 45.100 -0.123 0.000 0.978 247 G HN 1.701 nan 8.290 nan 0.000 0.493 248 A N 0.322 123.019 122.820 -0.204 0.000 3.204 248 A HA 0.540 4.722 4.320 -0.229 0.000 0.327 248 A C -0.044 177.456 177.584 -0.140 0.000 0.998 248 A CA -0.564 51.330 52.037 -0.239 0.000 0.891 248 A CB -0.799 18.052 19.000 -0.249 0.000 1.061 248 A HN 0.727 nan 8.150 nan 0.000 0.478 249 H N 0.893 119.910 119.070 -0.087 0.000 3.094 249 H HA 0.128 4.546 4.556 -0.229 0.000 0.320 249 H C 0.074 175.368 175.328 -0.057 0.000 1.000 249 H CA 0.677 56.698 56.048 -0.044 0.000 1.413 249 H CB 0.504 30.269 29.762 0.005 0.000 1.405 249 H HN 0.387 nan 8.280 nan 0.000 0.586 250 T N 4.848 119.454 114.554 0.088 0.000 2.756 250 T HA 0.151 4.364 4.350 -0.229 0.000 0.290 250 T C 0.256 175.004 174.700 0.080 0.000 0.985 250 T CA -1.038 61.097 62.100 0.058 0.000 0.955 250 T CB 0.372 69.253 68.868 0.021 0.000 0.930 250 T HN 0.553 nan 8.240 nan 0.000 0.451 251 N N 2.627 121.372 118.700 0.075 0.000 2.498 251 N HA 0.385 4.987 4.740 -0.229 0.000 0.287 251 N C -1.196 174.353 175.510 0.065 0.000 1.097 251 N CA -0.372 52.700 53.050 0.036 0.000 0.973 251 N CB 1.923 40.364 38.487 -0.077 0.000 1.153 251 N HN 0.688 nan 8.380 nan 0.000 0.472 252 Y N 0.162 120.314 120.300 -0.246 0.000 2.513 252 Y HA 0.343 4.755 4.550 -0.230 0.000 0.340 252 Y C -1.059 174.743 175.900 -0.164 0.000 1.055 252 Y CA -0.622 57.287 58.100 -0.319 0.000 1.020 252 Y CB 1.466 39.620 38.460 -0.510 0.000 1.301 252 Y HN 0.636 nan 8.280 nan 0.000 0.453 253 S N 2.382 117.715 115.700 -0.612 0.000 2.537 253 S HA 0.672 5.004 4.470 -0.229 0.000 0.270 253 S C -0.973 173.197 174.600 -0.715 0.000 1.142 253 S CA -0.528 57.365 58.200 -0.511 0.000 0.870 253 S CB 1.578 64.720 63.200 -0.098 0.000 1.112 253 S HN 0.852 nan 8.310 nan 0.000 0.466 254 T N -0.820 113.413 114.554 -0.534 0.000 2.952 254 T HA 0.572 4.784 4.350 -0.229 0.000 0.286 254 T C 0.961 175.457 174.700 -0.338 0.000 1.024 254 T CA -0.394 61.476 62.100 -0.383 0.000 1.029 254 T CB 1.444 70.185 68.868 -0.211 0.000 1.094 254 T HN 0.681 nan 8.240 nan 0.000 0.515 255 E N 1.474 121.489 120.200 -0.307 0.000 2.095 255 E HA -0.245 3.968 4.350 -0.229 0.000 0.212 255 E C 2.196 178.682 176.600 -0.189 0.000 1.044 255 E CA 2.702 58.937 56.400 -0.274 0.000 0.857 255 E CB -0.820 28.777 29.700 -0.172 0.000 0.764 255 E HN 0.802 nan 8.360 nan 0.000 0.462 256 S N -0.816 114.810 115.700 -0.123 0.000 2.447 256 S HA -0.126 4.206 4.470 -0.229 0.000 0.233 256 S C 2.062 176.622 174.600 -0.066 0.000 1.006 256 S CA 1.293 59.448 58.200 -0.076 0.000 0.957 256 S CB -0.279 62.895 63.200 -0.043 0.000 0.773 256 S HN 0.259 nan 8.310 nan 0.000 0.507 257 M N 1.418 120.965 119.600 -0.088 0.000 2.288 257 M HA 0.052 4.395 4.480 -0.229 0.000 0.266 257 M C 2.149 178.424 176.300 -0.041 0.000 1.072 257 M CA 1.010 56.285 55.300 -0.041 0.000 1.132 257 M CB -0.142 32.441 32.600 -0.027 0.000 1.386 257 M HN 0.421 nan 8.290 nan 0.000 0.432 258 R N -0.242 120.193 120.500 -0.109 0.000 2.317 258 R HA 0.223 4.425 4.340 -0.229 0.000 0.208 258 R C 0.660 176.915 176.300 -0.074 0.000 0.914 258 R CA 0.066 56.108 56.100 -0.096 0.000 1.060 258 R CB 0.079 30.267 30.300 -0.187 0.000 1.015 258 R HN 0.152 nan 8.270 nan 0.000 0.498 259 K N 1.408 121.767 120.400 -0.069 0.000 2.177 259 K HA 0.112 4.295 4.320 -0.229 0.000 0.238 259 K C -0.417 176.173 176.600 -0.017 0.000 1.015 259 K CA -0.765 55.495 56.287 -0.045 0.000 0.922 259 K CB 0.987 33.456 32.500 -0.052 0.000 1.127 259 K HN -0.228 nan 8.250 nan 0.000 0.469 260 E N 0.086 120.281 120.200 -0.009 0.000 2.608 260 E HA -0.007 4.205 4.350 -0.229 0.000 0.259 260 E C 0.092 176.700 176.600 0.013 0.000 0.951 260 E CA 1.710 58.112 56.400 0.004 0.000 0.945 260 E CB 0.088 29.790 29.700 0.004 0.000 0.916 260 E HN 0.702 nan 8.360 nan 0.000 0.477 261 G N 3.148 111.966 108.800 0.030 0.000 2.356 261 G HA2 -0.275 3.548 3.960 -0.229 0.000 0.296 261 G HA3 -0.275 3.548 3.960 -0.229 0.000 0.296 261 G C 0.904 175.835 174.900 0.051 0.000 1.022 261 G CA 0.580 45.709 45.100 0.048 0.000 0.961 261 G HN 0.745 nan 8.290 nan 0.000 0.510 262 G N -0.821 108.013 108.800 0.056 0.000 2.511 262 G HA2 -0.057 3.766 3.960 -0.229 0.000 0.217 262 G HA3 -0.057 3.766 3.960 -0.229 0.000 0.217 262 G C 1.323 176.292 174.900 0.114 0.000 1.133 262 G CA 1.285 46.417 45.100 0.053 0.000 0.792 262 G HN 0.551 nan 8.290 nan 0.000 0.539 263 Y N 1.938 122.226 120.300 -0.021 0.000 2.241 263 Y HA -0.131 4.282 4.550 -0.230 0.000 0.286 263 Y C 2.562 178.434 175.900 -0.047 0.000 1.166 263 Y CA 1.290 59.375 58.100 -0.026 0.000 1.203 263 Y CB -0.049 38.407 38.460 -0.007 0.000 0.977 263 Y HN 0.206 nan 8.280 nan 0.000 0.529 264 E N -0.458 119.724 120.200 -0.029 0.000 2.077 264 E HA -0.142 4.071 4.350 -0.229 0.000 0.193 264 E C 2.454 178.987 176.600 -0.112 0.000 0.989 264 E CA 1.567 57.892 56.400 -0.125 0.000 0.800 264 E CB -0.706 28.953 29.700 -0.068 0.000 0.746 264 E HN 0.410 nan 8.360 nan 0.000 0.452 265 V N 1.438 121.323 119.914 -0.048 0.000 2.407 265 V HA -0.222 3.760 4.120 -0.229 0.000 0.248 265 V C 2.464 178.519 176.094 -0.065 0.000 1.055 265 V CA 1.294 63.570 62.300 -0.039 0.000 1.049 265 V CB -0.592 31.227 31.823 -0.007 0.000 0.662 265 V HN 0.143 nan 8.190 nan 0.000 0.455 266 I N -0.021 120.517 120.570 -0.054 0.000 2.099 266 I HA -0.276 3.756 4.170 -0.229 0.000 0.239 266 I C 2.685 178.582 176.117 -0.366 0.000 1.066 266 I CA 1.860 63.084 61.300 -0.126 0.000 1.324 266 I CB -0.445 37.595 38.000 0.068 0.000 1.037 266 I HN 0.244 nan 8.210 nan 0.000 0.401 267 K N 0.755 120.914 120.400 -0.401 0.000 2.074 267 K HA -0.209 3.973 4.320 -0.229 0.000 0.209 267 K C 2.194 178.561 176.600 -0.388 0.000 1.048 267 K CA 1.690 57.658 56.287 -0.531 0.000 0.926 267 K CB -0.341 31.887 32.500 -0.454 0.000 0.713 267 K HN 0.367 nan 8.250 nan 0.000 0.444 268 A N 1.373 124.046 122.820 -0.246 0.000 1.930 268 A HA -0.054 4.128 4.320 -0.229 0.000 0.217 268 A C 2.352 179.851 177.584 -0.142 0.000 1.175 268 A CA 1.641 53.583 52.037 -0.159 0.000 0.627 268 A CB -0.525 18.417 19.000 -0.096 0.000 0.815 268 A HN 0.334 nan 8.150 nan 0.000 0.443 269 A N 0.144 122.869 122.820 -0.158 0.000 1.873 269 A HA -0.051 4.131 4.320 -0.229 0.000 0.215 269 A C 2.089 179.550 177.584 -0.205 0.000 1.186 269 A CA 1.405 53.386 52.037 -0.093 0.000 0.616 269 A CB -0.617 18.386 19.000 0.004 0.000 0.823 269 A HN 0.472 nan 8.150 nan 0.000 0.442 270 I N -0.574 119.730 120.570 -0.444 0.000 2.151 270 I HA -0.291 3.741 4.170 -0.229 0.000 0.243 270 I C 2.578 178.516 176.117 -0.298 0.000 1.080 270 I CA 1.830 62.868 61.300 -0.436 0.000 1.339 270 I CB -0.342 37.200 38.000 -0.762 0.000 1.039 270 I HN 0.320 nan 8.210 nan 0.000 0.409 271 E N 1.502 121.530 120.200 -0.286 0.000 2.070 271 E HA -0.236 3.977 4.350 -0.229 0.000 0.197 271 E C 2.081 178.589 176.600 -0.154 0.000 1.004 271 E CA 1.633 57.913 56.400 -0.200 0.000 0.805 271 E CB -0.083 29.535 29.700 -0.137 0.000 0.744 271 E HN 0.323 nan 8.360 nan 0.000 0.451 272 K N -0.217 120.144 120.400 -0.064 0.000 2.097 272 K HA -0.099 4.084 4.320 -0.229 0.000 0.206 272 K C 2.349 178.899 176.600 -0.084 0.000 1.049 272 K CA 1.053 57.392 56.287 0.085 0.000 0.933 272 K CB -0.240 32.383 32.500 0.206 0.000 0.717 272 K HN 0.216 nan 8.250 nan 0.000 0.442 273 L N 1.261 122.379 121.223 -0.174 0.000 2.093 273 L HA -0.168 4.035 4.340 -0.229 0.000 0.208 273 L C 2.637 179.197 176.870 -0.517 0.000 1.085 273 L CA 1.169 55.853 54.840 -0.260 0.000 0.755 273 L CB -0.327 41.740 42.059 0.014 0.000 0.904 273 L HN 0.172 nan 8.230 nan 0.000 0.435 274 K N 0.492 120.366 120.400 -0.877 0.000 2.103 274 K HA -0.194 3.989 4.320 -0.229 0.000 0.207 274 K C 2.005 178.294 176.600 -0.517 0.000 1.048 274 K CA 1.324 56.863 56.287 -1.247 0.000 0.930 274 K CB -0.030 31.906 32.500 -0.940 0.000 0.716 274 K HN 0.288 nan 8.250 nan 0.000 0.444 275 L N -0.194 120.848 121.223 -0.302 0.000 2.240 275 L HA -0.025 4.178 4.340 -0.229 0.000 0.211 275 L C 1.658 178.418 176.870 -0.183 0.000 1.106 275 L CA 0.690 55.452 54.840 -0.131 0.000 0.793 275 L CB -0.011 42.095 42.059 0.079 0.000 0.927 275 L HN 0.037 nan 8.230 nan 0.000 0.446 276 R N -1.417 118.880 120.500 -0.339 0.000 2.586 276 R HA 0.072 4.274 4.340 -0.229 0.000 0.336 276 R C 1.436 177.536 176.300 -0.333 0.000 1.060 276 R CA -0.149 55.701 56.100 -0.417 0.000 1.079 276 R CB -0.034 29.842 30.300 -0.708 0.000 1.317 276 R HN 0.323 nan 8.270 nan 0.000 0.568 277 H N 1.912 120.820 119.070 -0.271 0.000 2.265 277 H HA -0.177 4.241 4.556 -0.229 0.000 0.295 277 H C 1.576 176.864 175.328 -0.067 0.000 1.084 277 H CA 1.969 57.959 56.048 -0.097 0.000 1.261 277 H CB 0.494 30.290 29.762 0.057 0.000 1.360 277 H HN -0.039 nan 8.280 nan 0.000 0.487 278 K N 0.487 120.920 120.400 0.055 0.000 2.077 278 K HA -0.188 3.995 4.320 -0.229 0.000 0.213 278 K C 2.242 178.795 176.600 -0.079 0.000 1.051 278 K CA 2.385 58.677 56.287 0.008 0.000 0.929 278 K CB -0.077 32.444 32.500 0.035 0.000 0.715 278 K HN 0.606 nan 8.250 nan 0.000 0.451 279 E N -1.481 118.667 120.200 -0.087 0.000 2.318 279 E HA -0.130 4.082 4.350 -0.229 0.000 0.193 279 E C 1.792 178.349 176.600 -0.071 0.000 0.998 279 E CA 0.850 57.209 56.400 -0.069 0.000 0.859 279 E CB -0.352 29.308 29.700 -0.067 0.000 0.812 279 E HN 0.569 nan 8.360 nan 0.000 0.492 280 H N 0.917 119.770 119.070 -0.363 0.000 2.299 280 H HA -0.024 4.395 4.556 -0.229 0.000 0.302 280 H C 2.202 177.075 175.328 -0.757 0.000 1.078 280 H CA 0.988 56.655 56.048 -0.634 0.000 1.323 280 H CB 0.248 29.547 29.762 -0.772 0.000 1.381 280 H HN 0.060 nan 8.280 nan 0.000 0.498 281 I N 1.291 121.569 120.570 -0.487 0.000 2.143 281 I HA -0.293 3.740 4.170 -0.229 0.000 0.245 281 I C 2.775 178.833 176.117 -0.098 0.000 1.068 281 I CA 1.289 62.415 61.300 -0.291 0.000 1.326 281 I CB -1.383 36.464 38.000 -0.256 0.000 1.028 281 I HN 0.226 nan 8.210 nan 0.000 0.412 282 A N 0.103 122.869 122.820 -0.090 0.000 2.076 282 A HA -0.012 4.170 4.320 -0.229 0.000 0.220 282 A C 2.161 179.752 177.584 0.012 0.000 1.160 282 A CA 1.874 53.897 52.037 -0.024 0.000 0.653 282 A CB -0.487 18.499 19.000 -0.024 0.000 0.801 282 A HN 0.471 nan 8.150 nan 0.000 0.455 283 A N -2.938 119.890 122.820 0.014 0.000 2.508 283 A HA 0.417 4.599 4.320 -0.229 0.000 0.257 283 A C 0.921 178.638 177.584 0.221 0.000 1.226 283 A CA -0.321 51.763 52.037 0.078 0.000 0.947 283 A CB -0.198 18.821 19.000 0.031 0.000 1.079 283 A HN 0.533 nan 8.150 nan 0.000 0.531 284 Y N 0.917 121.191 120.300 -0.044 0.000 2.496 284 Y HA 0.343 4.756 4.550 -0.229 0.000 0.313 284 Y C 1.281 177.170 175.900 -0.018 0.000 1.184 284 Y CA 0.201 58.279 58.100 -0.038 0.000 1.275 284 Y CB 0.106 38.550 38.460 -0.026 0.000 1.103 284 Y HN 0.509 nan 8.280 nan 0.000 0.513 285 G N 1.844 110.712 108.800 0.115 0.000 2.712 285 G HA2 -0.188 3.634 3.960 -0.229 0.000 0.686 285 G HA3 -0.188 3.634 3.960 -0.229 0.000 0.686 285 G C -0.825 174.116 174.900 0.068 0.000 1.181 285 G CA -0.838 44.299 45.100 0.061 0.000 0.762 285 G HN 0.362 nan 8.290 nan 0.000 0.641 286 E N 0.781 121.015 120.200 0.058 0.000 2.313 286 E HA 0.612 4.824 4.350 -0.229 0.000 0.272 286 E C 1.164 177.796 176.600 0.054 0.000 1.038 286 E CA -0.337 56.097 56.400 0.056 0.000 0.863 286 E CB 1.581 31.311 29.700 0.051 0.000 1.060 286 E HN 2.413 nan 8.360 nan 0.000 0.402 287 G N 2.647 111.479 108.800 0.053 0.000 2.175 287 G HA2 -0.386 3.436 3.960 -0.229 0.000 0.244 287 G HA3 -0.386 3.436 3.960 -0.229 0.000 0.244 287 G C 0.752 175.687 174.900 0.059 0.000 0.982 287 G CA 0.390 45.521 45.100 0.053 0.000 0.641 287 G HN 0.749 nan 8.290 nan 0.000 0.527 288 N N 0.446 119.186 118.700 0.066 0.000 2.272 288 N HA -0.098 4.504 4.740 -0.229 0.000 0.185 288 N C 1.969 177.527 175.510 0.079 0.000 1.014 288 N CA 1.550 54.647 53.050 0.078 0.000 0.870 288 N CB -0.063 38.481 38.487 0.095 0.000 0.975 288 N HN 0.665 nan 8.380 nan 0.000 0.433 289 E N 0.420 120.663 120.200 0.072 0.000 2.160 289 E HA -0.176 4.037 4.350 -0.229 0.000 0.195 289 E C 1.587 178.231 176.600 0.073 0.000 0.991 289 E CA 0.974 57.416 56.400 0.071 0.000 0.810 289 E CB -0.053 29.685 29.700 0.062 0.000 0.742 289 E HN 0.388 nan 8.360 nan 0.000 0.466 290 R N 0.146 120.687 120.500 0.069 0.000 2.200 290 R HA 0.117 4.320 4.340 -0.229 0.000 0.208 290 R C 2.289 178.637 176.300 0.080 0.000 1.033 290 R CA 0.828 56.970 56.100 0.071 0.000 1.000 290 R CB -0.058 30.280 30.300 0.063 0.000 0.906 290 R HN 0.094 nan 8.270 nan 0.000 0.462 291 R N 1.087 121.635 120.500 0.081 0.000 2.055 291 R HA 0.084 4.286 4.340 -0.229 0.000 0.221 291 R C 0.346 176.711 176.300 0.108 0.000 1.154 291 R CA 0.441 56.594 56.100 0.089 0.000 0.975 291 R CB -0.000 30.348 30.300 0.081 0.000 0.869 291 R HN 0.025 nan 8.270 nan 0.000 0.437 292 L N 2.904 124.190 121.223 0.104 0.000 2.536 292 L HA 0.096 4.299 4.340 -0.229 0.000 0.282 292 L C 0.589 177.516 176.870 0.095 0.000 1.174 292 L CA -0.031 54.873 54.840 0.107 0.000 0.989 292 L CB 1.019 43.149 42.059 0.118 0.000 1.311 292 L HN 0.496 nan 8.230 nan 0.000 0.455 293 T N -3.280 111.329 114.554 0.092 0.000 2.975 293 T HA 0.279 4.491 4.350 -0.229 0.000 0.257 293 T C 1.335 176.061 174.700 0.044 0.000 1.003 293 T CA 0.374 62.519 62.100 0.074 0.000 0.932 293 T CB 1.001 69.925 68.868 0.093 0.000 1.087 293 T HN 0.649 nan 8.240 nan 0.000 0.512 294 G N 1.534 110.357 108.800 0.038 0.000 2.234 294 G HA2 -0.213 3.609 3.960 -0.229 0.000 0.235 294 G HA3 -0.213 3.609 3.960 -0.229 0.000 0.235 294 G C 0.208 175.091 174.900 -0.029 0.000 0.997 294 G CA -0.120 44.983 45.100 0.005 0.000 0.623 294 G HN 0.693 nan 8.290 nan 0.000 0.514 295 R N -0.546 119.926 120.500 -0.046 0.000 2.691 295 R HA 0.618 4.820 4.340 -0.229 0.000 0.259 295 R C 0.747 176.991 176.300 -0.092 0.000 1.048 295 R CA -0.492 55.504 56.100 -0.173 0.000 1.086 295 R CB 0.327 30.414 30.300 -0.356 0.000 1.166 295 R HN 0.388 nan 8.270 nan 0.000 0.526 296 H N 1.434 120.500 119.070 -0.008 0.000 2.770 296 H HA -0.159 4.259 4.556 -0.229 0.000 0.309 296 H C -0.680 174.659 175.328 0.017 0.000 1.206 296 H CA 1.106 57.156 56.048 0.004 0.000 1.147 296 H CB -1.571 28.207 29.762 0.026 0.000 1.422 296 H HN 0.884 nan 8.280 nan 0.000 0.420 297 E N -1.923 118.316 120.200 0.064 0.000 2.694 297 E HA -0.188 4.024 4.350 -0.229 0.000 0.272 297 E C 0.325 176.965 176.600 0.067 0.000 1.040 297 E CA 1.003 57.432 56.400 0.049 0.000 0.809 297 E CB -1.456 28.275 29.700 0.052 0.000 1.389 297 E HN 0.778 nan 8.360 nan 0.000 0.413 298 T N -3.204 111.390 114.554 0.066 0.000 2.926 298 T HA 0.810 5.022 4.350 -0.229 0.000 0.289 298 T C -0.132 174.590 174.700 0.036 0.000 1.054 298 T CA -0.406 61.736 62.100 0.070 0.000 1.015 298 T CB 2.408 71.338 68.868 0.103 0.000 1.167 298 T HN 0.381 nan 8.240 nan 0.000 0.526 299 A N 0.680 123.523 122.820 0.039 0.000 2.325 299 A HA 0.647 4.829 4.320 -0.229 0.000 0.333 299 A C -0.207 177.410 177.584 0.054 0.000 1.155 299 A CA -0.720 51.330 52.037 0.021 0.000 0.814 299 A CB 0.671 19.663 19.000 -0.013 0.000 1.206 299 A HN 1.001 nan 8.150 nan 0.000 0.482 300 D N 0.907 121.332 120.400 0.042 0.000 2.525 300 D HA 0.059 4.562 4.640 -0.229 0.000 0.235 300 D C 1.239 177.604 176.300 0.108 0.000 1.137 300 D CA 0.368 54.406 54.000 0.062 0.000 0.868 300 D CB 0.247 41.071 40.800 0.040 0.000 1.180 300 D HN 0.369 nan 8.370 nan 0.000 0.465 301 I N 2.096 122.744 120.570 0.131 0.000 2.264 301 I HA -0.244 3.788 4.170 -0.229 0.000 0.248 301 I C 1.796 178.077 176.117 0.273 0.000 1.111 301 I CA 0.882 62.299 61.300 0.194 0.000 1.382 301 I CB -0.483 37.601 38.000 0.140 0.000 1.060 301 I HN 0.366 nan 8.210 nan 0.000 0.418 302 N N 0.571 119.365 118.700 0.157 0.000 2.300 302 N HA -0.029 4.573 4.740 -0.229 0.000 0.179 302 N C 1.106 176.645 175.510 0.048 0.000 1.016 302 N CA 1.370 54.494 53.050 0.124 0.000 0.876 302 N CB -0.274 38.259 38.487 0.077 0.000 0.979 302 N HN 0.554 nan 8.380 nan 0.000 0.432 303 T N -1.842 112.718 114.554 0.009 0.000 2.918 303 T HA 0.440 4.652 4.350 -0.229 0.000 0.283 303 T C -0.384 174.210 174.700 -0.176 0.000 1.001 303 T CA -0.779 61.290 62.100 -0.052 0.000 1.041 303 T CB 1.420 70.281 68.868 -0.013 0.000 1.028 303 T HN 0.034 nan 8.240 nan 0.000 0.511 304 F N 1.937 121.684 119.950 -0.337 0.000 2.469 304 F HA 0.623 5.013 4.527 -0.230 0.000 0.332 304 F C -0.253 175.518 175.800 -0.048 0.000 1.103 304 F CA -0.282 57.547 58.000 -0.284 0.000 0.979 304 F CB 1.642 40.434 39.000 -0.348 0.000 1.137 304 F HN 1.003 nan 8.300 nan 0.000 0.463 305 S N 5.511 120.987 115.700 -0.373 0.000 2.579 305 S HA 0.680 5.012 4.470 -0.229 0.000 0.272 305 S C -1.587 172.945 174.600 -0.112 0.000 1.141 305 S CA -0.856 57.298 58.200 -0.076 0.000 0.843 305 S CB 2.055 65.210 63.200 -0.074 0.000 1.122 305 S HN 0.976 nan 8.310 nan 0.000 0.468 306 W N 0.319 121.584 121.300 -0.060 0.000 3.062 306 W HA 0.836 5.359 4.660 -0.229 0.000 0.336 306 W C -0.615 175.911 176.519 0.011 0.000 1.224 306 W CA -0.780 56.547 57.345 -0.029 0.000 1.159 306 W CB 0.972 30.472 29.460 0.068 0.000 1.454 306 W HN 1.299 nan 8.180 nan 0.000 0.569 307 G N -0.275 108.513 108.800 -0.019 0.000 2.488 307 G HA2 0.406 4.229 3.960 -0.229 0.000 0.301 307 G HA3 0.406 4.229 3.960 -0.229 0.000 0.301 307 G C -1.167 173.779 174.900 0.076 0.000 1.339 307 G CA -0.220 44.745 45.100 -0.224 0.000 0.803 307 G HN 0.467 nan 8.290 nan 0.000 0.482 308 V N 0.511 120.435 119.914 0.018 0.000 2.284 308 V HA 0.325 4.307 4.120 -0.229 0.000 0.236 308 V C 2.528 178.660 176.094 0.064 0.000 1.044 308 V CA 2.062 64.419 62.300 0.096 0.000 1.019 308 V CB -0.243 31.625 31.823 0.076 0.000 0.657 308 V HN 1.159 nan 8.190 nan 0.000 0.465 309 A N 0.609 123.442 122.820 0.023 0.000 2.684 309 A HA 0.270 4.452 4.320 -0.229 0.000 0.288 309 A C 0.499 178.086 177.584 0.004 0.000 1.337 309 A CA -0.087 51.960 52.037 0.017 0.000 0.946 309 A CB -0.809 18.194 19.000 0.006 0.000 1.093 309 A HN 0.442 nan 8.150 nan 0.000 0.543 310 N N 0.706 119.409 118.700 0.005 0.000 2.469 310 N HA 0.179 4.781 4.740 -0.229 0.000 0.239 310 N C 0.737 176.238 175.510 -0.014 0.000 1.053 310 N CA -0.203 52.837 53.050 -0.017 0.000 0.937 310 N CB 0.336 38.800 38.487 -0.039 0.000 1.163 310 N HN 0.340 nan 8.380 nan 0.000 0.509 311 R N 1.612 122.098 120.500 -0.023 0.000 2.307 311 R HA 0.074 4.276 4.340 -0.229 0.000 0.199 311 R C 1.381 177.664 176.300 -0.029 0.000 1.000 311 R CA 0.669 56.752 56.100 -0.029 0.000 1.023 311 R CB 0.253 30.537 30.300 -0.026 0.000 0.908 311 R HN 0.520 nan 8.270 nan 0.000 0.473 312 G N -0.158 108.622 108.800 -0.033 0.000 2.985 312 G HA2 0.181 4.004 3.960 -0.229 0.000 0.209 312 G HA3 0.181 4.004 3.960 -0.229 0.000 0.209 312 G C 0.179 175.056 174.900 -0.039 0.000 1.165 312 G CA 0.101 45.180 45.100 -0.034 0.000 0.776 312 G HN 0.272 nan 8.290 nan 0.000 0.541 313 A N -0.577 122.218 122.820 -0.041 0.000 2.281 313 A HA 0.708 4.890 4.320 -0.229 0.000 0.329 313 A C 1.386 178.927 177.584 -0.071 0.000 1.122 313 A CA -0.032 51.970 52.037 -0.058 0.000 0.850 313 A CB 1.166 20.144 19.000 -0.038 0.000 1.207 313 A HN 0.045 nan 8.150 nan 0.000 0.495 314 S N -1.124 114.475 115.700 -0.169 0.000 2.395 314 S HA 0.085 4.417 4.470 -0.229 0.000 0.225 314 S C 0.537 175.069 174.600 -0.113 0.000 1.027 314 S CA 0.936 59.008 58.200 -0.213 0.000 0.965 314 S CB -0.075 62.805 63.200 -0.534 0.000 0.812 314 S HN 0.505 nan 8.310 nan 0.000 0.482 315 V N 1.068 120.942 119.914 -0.067 0.000 2.823 315 V HA 0.552 4.534 4.120 -0.229 0.000 0.312 315 V C -0.326 175.903 176.094 0.226 0.000 1.072 315 V CA -0.992 61.407 62.300 0.165 0.000 0.937 315 V CB 2.043 34.040 31.823 0.290 0.000 1.013 315 V HN 0.214 nan 8.190 nan 0.000 0.430 316 R N 2.467 123.115 120.500 0.246 0.000 2.628 316 R HA 0.812 5.014 4.340 -0.229 0.000 0.288 316 R C -2.182 174.279 176.300 0.268 0.000 0.980 316 R CA -0.439 55.792 56.100 0.218 0.000 0.891 316 R CB 2.239 32.602 30.300 0.106 0.000 1.188 316 R HN 0.492 nan 8.270 nan 0.000 0.450 317 V N 3.450 123.518 119.914 0.258 0.000 2.409 317 V HA 0.429 4.412 4.120 -0.229 0.000 0.291 317 V C 0.748 176.875 176.094 0.054 0.000 1.020 317 V CA -0.683 61.729 62.300 0.188 0.000 0.848 317 V CB 1.444 33.437 31.823 0.282 0.000 0.990 317 V HN 0.979 nan 8.190 nan 0.000 0.430 318 G N 3.828 112.583 108.800 -0.074 0.000 2.368 318 G HA2 0.051 3.874 3.960 -0.229 0.000 0.233 318 G HA3 0.051 3.874 3.960 -0.229 0.000 0.233 318 G C 0.990 175.832 174.900 -0.096 0.000 1.267 318 G CA -0.242 44.798 45.100 -0.100 0.000 0.873 318 G HN 0.641 nan 8.290 nan 0.000 0.539 319 R N 1.023 121.494 120.500 -0.048 0.000 2.113 319 R HA -0.139 4.063 4.340 -0.229 0.000 0.244 319 R C 2.256 178.507 176.300 -0.082 0.000 1.142 319 R CA 1.692 57.763 56.100 -0.048 0.000 0.953 319 R CB -0.656 29.633 30.300 -0.018 0.000 0.860 319 R HN 0.867 nan 8.270 nan 0.000 0.438 320 E N -0.233 119.922 120.200 -0.075 0.000 2.058 320 E HA -0.181 4.031 4.350 -0.229 0.000 0.194 320 E C 1.763 178.285 176.600 -0.130 0.000 0.997 320 E CA 2.097 58.453 56.400 -0.074 0.000 0.801 320 E CB -0.010 29.671 29.700 -0.032 0.000 0.746 320 E HN 0.469 nan 8.360 nan 0.000 0.450 321 T N -1.319 113.108 114.554 -0.212 0.000 2.995 321 T HA -0.104 4.108 4.350 -0.229 0.000 0.269 321 T C 1.715 176.177 174.700 -0.397 0.000 1.091 321 T CA 1.226 63.166 62.100 -0.267 0.000 1.128 321 T CB 0.057 68.726 68.868 -0.331 0.000 0.891 321 T HN 0.185 nan 8.240 nan 0.000 0.492 322 E N 0.651 120.603 120.200 -0.413 0.000 2.047 322 E HA -0.195 4.017 4.350 -0.229 0.000 0.191 322 E C 2.314 178.724 176.600 -0.317 0.000 0.987 322 E CA 0.932 56.989 56.400 -0.572 0.000 0.799 322 E CB -0.266 29.264 29.700 -0.283 0.000 0.752 322 E HN 0.679 nan 8.360 nan 0.000 0.449 323 Q N 0.005 119.703 119.800 -0.170 0.000 2.291 323 Q HA -0.065 4.138 4.340 -0.229 0.000 0.205 323 Q C 1.055 177.011 176.000 -0.073 0.000 0.970 323 Q CA 0.915 56.666 55.803 -0.086 0.000 0.876 323 Q CB 0.048 28.754 28.738 -0.054 0.000 0.935 323 Q HN 0.347 nan 8.270 nan 0.000 0.455 324 N N -1.365 117.274 118.700 -0.102 0.000 2.280 324 N HA 0.069 4.672 4.740 -0.229 0.000 0.192 324 N C 0.601 176.077 175.510 -0.056 0.000 1.109 324 N CA 0.306 53.319 53.050 -0.062 0.000 0.855 324 N CB 0.704 39.162 38.487 -0.048 0.000 0.974 324 N HN 0.308 nan 8.380 nan 0.000 0.482 325 G N 2.309 111.051 108.800 -0.096 0.000 2.200 325 G HA2 -0.341 3.481 3.960 -0.229 0.000 0.268 325 G HA3 -0.341 3.481 3.960 -0.229 0.000 0.268 325 G C -0.059 174.854 174.900 0.022 0.000 0.986 325 G CA 1.265 46.360 45.100 -0.008 0.000 0.677 325 G HN 0.536 nan 8.290 nan 0.000 0.532 326 K N -2.300 118.069 120.400 -0.051 0.000 2.557 326 K HA 0.728 4.910 4.320 -0.229 0.000 0.257 326 K C 0.232 176.808 176.600 -0.039 0.000 0.933 326 K CA -0.462 55.817 56.287 -0.013 0.000 0.820 326 K CB 1.754 34.255 32.500 0.002 0.000 1.330 326 K HN 1.220 nan 8.250 nan 0.000 0.432 327 G N 1.585 110.383 108.800 -0.004 0.000 2.570 327 G HA2 0.246 4.069 3.960 -0.229 0.000 0.072 327 G HA3 0.246 4.069 3.960 -0.229 0.000 0.072 327 G C -1.928 173.057 174.900 0.141 0.000 1.030 327 G CA 0.096 45.215 45.100 0.031 0.000 1.277 327 G HN 0.903 nan 8.290 nan 0.000 0.559 328 Y N -0.463 119.901 120.300 0.106 0.000 2.609 328 Y HA 0.814 5.227 4.550 -0.228 0.000 0.336 328 Y C -0.973 175.076 175.900 0.248 0.000 1.129 328 Y CA -2.260 55.921 58.100 0.136 0.000 1.040 328 Y CB 0.939 39.435 38.460 0.060 0.000 1.310 328 Y HN 1.009 nan 8.280 nan 0.000 0.460 329 F N -0.591 119.553 119.950 0.324 0.000 2.598 329 F HA 0.758 5.148 4.527 -0.229 0.000 0.327 329 F C -0.772 175.257 175.800 0.381 0.000 1.057 329 F CA -1.243 56.911 58.000 0.258 0.000 0.957 329 F CB 2.194 41.308 39.000 0.191 0.000 1.278 329 F HN 0.697 nan 8.300 nan 0.000 0.484 330 E N 1.719 122.129 120.200 0.350 0.000 2.114 330 E HA 0.115 4.327 4.350 -0.229 0.000 0.266 330 E C -1.669 175.070 176.600 0.231 0.000 0.896 330 E CA -0.696 55.831 56.400 0.213 0.000 0.750 330 E CB 0.990 30.805 29.700 0.191 0.000 1.121 330 E HN 0.704 nan 8.360 nan 0.000 0.413 331 D N 4.282 124.795 120.400 0.188 0.000 2.365 331 D HA 0.079 4.581 4.640 -0.229 0.000 0.237 331 D C 0.364 176.760 176.300 0.161 0.000 1.190 331 D CA -0.113 54.041 54.000 0.257 0.000 0.867 331 D CB 0.579 41.568 40.800 0.315 0.000 1.050 331 D HN 0.459 nan 8.370 nan 0.000 0.491 332 R N 2.974 123.531 120.500 0.096 0.000 2.320 332 R HA 0.161 4.364 4.340 -0.229 0.000 0.211 332 R C 1.490 177.887 176.300 0.161 0.000 0.931 332 R CA -0.000 56.103 56.100 0.005 0.000 1.071 332 R CB 0.546 30.739 30.300 -0.178 0.000 1.025 332 R HN 0.290 nan 8.270 nan 0.000 0.495 333 R N 0.741 121.377 120.500 0.227 0.000 2.127 333 R HA 0.044 4.246 4.340 -0.229 0.000 0.217 333 R C -1.678 174.774 176.300 0.254 0.000 1.074 333 R CA 0.164 56.448 56.100 0.307 0.000 0.991 333 R CB -0.918 29.663 30.300 0.469 0.000 0.895 333 R HN 0.137 nan 8.270 nan 0.000 0.450 334 P HA 0.061 nan 4.420 nan 0.000 0.271 334 P C -0.859 176.385 177.300 -0.093 0.000 1.216 334 P CA 0.147 63.058 63.100 -0.315 0.000 0.771 334 P CB 1.204 32.525 31.700 -0.631 0.000 0.864 335 A N 2.569 125.356 122.820 -0.055 0.000 2.313 335 A HA 0.287 4.470 4.320 -0.229 0.000 0.261 335 A C 1.578 179.113 177.584 -0.081 0.000 1.090 335 A CA 0.236 52.258 52.037 -0.026 0.000 0.807 335 A CB -0.297 18.714 19.000 0.019 0.000 1.055 335 A HN 0.582 nan 8.150 nan 0.000 0.492 336 S N 0.506 116.178 115.700 -0.046 0.000 2.440 336 S HA -0.176 4.156 4.470 -0.229 0.000 0.238 336 S C 0.917 175.480 174.600 -0.063 0.000 1.010 336 S CA 1.311 59.487 58.200 -0.040 0.000 0.972 336 S CB -0.527 62.714 63.200 0.068 0.000 0.774 336 S HN 0.886 nan 8.310 nan 0.000 0.501 337 N N 1.258 119.936 118.700 -0.036 0.000 2.276 337 N HA 0.117 4.719 4.740 -0.229 0.000 0.212 337 N C 0.452 175.895 175.510 -0.111 0.000 1.127 337 N CA -0.289 52.724 53.050 -0.062 0.000 0.834 337 N CB -0.417 38.099 38.487 0.049 0.000 1.014 337 N HN 0.465 nan 8.380 nan 0.000 0.491 338 M N 1.172 120.674 119.600 -0.164 0.000 2.250 338 M HA 0.020 4.362 4.480 -0.229 0.000 0.337 338 M C -0.691 175.476 176.300 -0.223 0.000 1.161 338 M CA 0.445 55.638 55.300 -0.178 0.000 1.088 338 M CB 0.437 32.881 32.600 -0.259 0.000 1.639 338 M HN 0.001 nan 8.290 nan 0.000 0.447 339 D N 7.439 127.793 120.400 -0.077 0.000 2.316 339 D HA 0.262 4.765 4.640 -0.229 0.000 0.245 339 D C -1.824 174.420 176.300 -0.094 0.000 1.171 339 D CA -1.886 52.131 54.000 0.029 0.000 0.856 339 D CB 1.196 42.154 40.800 0.263 0.000 1.090 339 D HN 0.404 nan 8.370 nan 0.000 0.476 340 P HA -0.178 nan 4.420 nan 0.000 0.218 340 P C 1.085 178.317 177.300 -0.114 0.000 1.149 340 P CA 0.854 63.761 63.100 -0.322 0.000 0.817 340 P CB 0.160 31.542 31.700 -0.531 0.000 0.785 341 Y N 0.487 120.854 120.300 0.112 0.000 2.081 341 Y HA -0.182 4.229 4.550 -0.231 0.000 0.280 341 Y C 2.723 178.673 175.900 0.083 0.000 1.163 341 Y CA 0.758 58.945 58.100 0.144 0.000 1.135 341 Y CB -1.858 36.729 38.460 0.213 0.000 0.970 341 Y HN -0.235 nan 8.280 nan 0.000 0.498 342 V N -1.041 119.011 119.914 0.231 0.000 2.261 342 V HA -0.268 3.715 4.120 -0.229 0.000 0.246 342 V C 2.330 178.445 176.094 0.036 0.000 1.047 342 V CA 1.801 64.169 62.300 0.114 0.000 1.015 342 V CB -0.981 30.903 31.823 0.101 0.000 0.642 342 V HN 0.241 nan 8.190 nan 0.000 0.446 343 V N -0.858 119.041 119.914 -0.024 0.000 2.427 343 V HA -0.241 3.741 4.120 -0.229 0.000 0.248 343 V C 2.592 178.640 176.094 -0.076 0.000 1.051 343 V CA 2.509 64.760 62.300 -0.081 0.000 1.048 343 V CB -0.575 31.072 31.823 -0.292 0.000 0.666 343 V HN 0.625 nan 8.190 nan 0.000 0.456 344 T N -0.207 114.278 114.554 -0.115 0.000 2.812 344 T HA -0.133 4.080 4.350 -0.229 0.000 0.264 344 T C 2.137 176.860 174.700 0.038 0.000 1.042 344 T CA 1.921 63.862 62.100 -0.265 0.000 1.140 344 T CB -0.149 68.410 68.868 -0.514 0.000 0.870 344 T HN 0.735 nan 8.240 nan 0.000 0.445 345 S N 0.588 116.348 115.700 0.100 0.000 2.377 345 S HA -0.001 4.331 4.470 -0.229 0.000 0.223 345 S C 2.202 176.757 174.600 -0.075 0.000 1.030 345 S CA 1.008 59.143 58.200 -0.109 0.000 0.970 345 S CB -0.660 62.416 63.200 -0.207 0.000 0.830 345 S HN 0.488 nan 8.310 nan 0.000 0.473 346 M N 1.256 120.832 119.600 -0.040 0.000 2.144 346 M HA -0.071 4.271 4.480 -0.229 0.000 0.260 346 M C 1.938 178.260 176.300 0.036 0.000 1.067 346 M CA 1.687 56.955 55.300 -0.053 0.000 1.095 346 M CB -0.443 32.053 32.600 -0.174 0.000 1.365 346 M HN 0.370 nan 8.290 nan 0.000 0.406 347 I N -0.240 120.367 120.570 0.062 0.000 2.179 347 I HA -0.266 3.767 4.170 -0.229 0.000 0.242 347 I C 2.562 178.706 176.117 0.045 0.000 1.088 347 I CA 1.225 62.580 61.300 0.092 0.000 1.357 347 I CB -0.607 37.363 38.000 -0.051 0.000 1.051 347 I HN 0.386 nan 8.210 nan 0.000 0.409 348 A N 0.025 122.912 122.820 0.113 0.000 1.908 348 A HA -0.271 3.912 4.320 -0.229 0.000 0.218 348 A C 2.324 180.000 177.584 0.153 0.000 1.181 348 A CA 1.859 54.032 52.037 0.225 0.000 0.627 348 A CB -0.630 18.518 19.000 0.245 0.000 0.818 348 A HN 0.462 nan 8.150 nan 0.000 0.445 349 E N -0.912 119.331 120.200 0.072 0.000 2.051 349 E HA -0.152 4.061 4.350 -0.229 0.000 0.192 349 E C 1.786 178.472 176.600 0.144 0.000 0.991 349 E CA 1.634 58.081 56.400 0.077 0.000 0.799 349 E CB -0.139 29.574 29.700 0.022 0.000 0.748 349 E HN 0.527 nan 8.360 nan 0.000 0.449 350 T N -0.402 114.229 114.554 0.129 0.000 3.051 350 T HA -0.051 4.161 4.350 -0.229 0.000 0.269 350 T C 1.503 176.334 174.700 0.218 0.000 1.127 350 T CA 1.228 63.385 62.100 0.095 0.000 1.107 350 T CB -0.020 68.834 68.868 -0.023 0.000 0.898 350 T HN 0.095 nan 8.240 nan 0.000 0.517 351 T N 0.094 114.789 114.554 0.235 0.000 3.000 351 T HA 0.384 4.596 4.350 -0.229 0.000 0.248 351 T C 1.501 176.352 174.700 0.252 0.000 1.034 351 T CA 0.014 62.279 62.100 0.275 0.000 1.060 351 T CB 0.252 69.351 68.868 0.384 0.000 0.983 351 T HN 0.236 nan 8.240 nan 0.000 0.482 352 I N -0.453 120.255 120.570 0.231 0.000 3.523 352 I HA 0.093 4.126 4.170 -0.229 0.000 0.244 352 I C 2.177 178.386 176.117 0.153 0.000 1.110 352 I CA 0.249 61.655 61.300 0.177 0.000 1.517 352 I CB -0.177 37.926 38.000 0.171 0.000 1.505 352 I HN -0.086 nan 8.210 nan 0.000 0.460 353 V N 0.387 120.395 119.914 0.157 0.000 2.233 353 V HA -0.253 3.729 4.120 -0.229 0.000 0.247 353 V C 0.887 177.089 176.094 0.180 0.000 1.050 353 V CA 1.395 63.779 62.300 0.141 0.000 1.010 353 V CB -0.547 31.351 31.823 0.125 0.000 0.637 353 V HN 0.500 nan 8.190 nan 0.000 0.444 354 W N 1.458 122.773 121.300 0.025 0.000 2.170 354 W HA 0.407 4.929 4.660 -0.229 0.000 0.336 354 W C 0.372 176.894 176.519 0.006 0.000 1.283 354 W CA 0.111 57.464 57.345 0.014 0.000 1.224 354 W CB 0.357 29.827 29.460 0.016 0.000 1.132 354 W HN -0.022 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.995 120.400 -0.675 0.000 2.780 355 K HA 0.000 4.182 4.320 -0.229 0.000 0.191 355 K CA 0.000 55.860 56.287 -0.711 0.000 0.838 355 K CB 0.000 32.301 32.500 -0.332 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543