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 2d3a_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 0.000 174.991 174.990 0.001 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 -0.001 0.000 2.134 4 L N 1.979 123.202 121.223 0.000 0.000 2.131 4 L HA 0.034 4.227 4.340 -0.245 0.000 0.206 4 L C 2.802 179.674 176.870 0.002 0.000 1.087 4 L CA 2.911 57.751 54.840 0.001 0.000 0.767 4 L CB -0.533 41.525 42.059 -0.002 0.000 0.917 4 L HN 0.933 nan 8.230 nan 0.000 0.441 5 T N -5.076 109.479 114.554 0.002 0.000 2.995 5 T HA -0.126 4.077 4.350 -0.245 0.000 0.269 5 T C 1.607 176.310 174.700 0.005 0.000 1.091 5 T CA 0.937 63.039 62.100 0.003 0.000 1.128 5 T CB -0.415 68.453 68.868 0.001 0.000 0.891 5 T HN 0.206 nan 8.240 nan 0.000 0.492 6 D N 1.524 121.927 120.400 0.004 0.000 2.149 6 D HA -0.012 4.481 4.640 -0.245 0.000 0.198 6 D C 2.006 178.311 176.300 0.008 0.000 0.990 6 D CA 0.936 54.939 54.000 0.005 0.000 0.839 6 D CB -0.153 40.649 40.800 0.004 0.000 0.948 6 D HN 0.422 nan 8.370 nan 0.000 0.460 7 L N -0.057 121.172 121.223 0.010 0.000 2.127 7 L HA -0.053 4.140 4.340 -0.245 0.000 0.203 7 L C 2.538 179.419 176.870 0.018 0.000 1.080 7 L CA 0.281 55.129 54.840 0.013 0.000 0.768 7 L CB -0.251 41.815 42.059 0.012 0.000 0.924 7 L HN -0.125 nan 8.230 nan 0.000 0.444 8 V N 0.350 120.274 119.914 0.018 0.000 2.407 8 V HA -0.228 3.745 4.120 -0.245 0.000 0.248 8 V C 1.648 177.761 176.094 0.030 0.000 1.055 8 V CA 1.592 63.908 62.300 0.026 0.000 1.049 8 V CB -0.558 31.279 31.823 0.023 0.000 0.662 8 V HN 0.504 nan 8.190 nan 0.000 0.455 9 N N -0.290 118.422 118.700 0.020 0.000 2.336 9 N HA 0.181 4.774 4.740 -0.245 0.000 0.189 9 N C 0.430 175.949 175.510 0.015 0.000 1.113 9 N CA 0.004 53.064 53.050 0.016 0.000 0.858 9 N CB -0.007 38.483 38.487 0.005 0.000 0.970 9 N HN 0.381 nan 8.380 nan 0.000 0.471 10 L N 1.596 122.830 121.223 0.018 0.000 2.653 10 L HA -0.108 4.085 4.340 -0.245 0.000 0.288 10 L C 0.760 177.643 176.870 0.021 0.000 1.243 10 L CA 0.249 55.100 54.840 0.018 0.000 0.906 10 L CB 0.098 42.169 42.059 0.020 0.000 1.154 10 L HN 0.032 nan 8.230 nan 0.000 0.498 11 N N 3.555 122.266 118.700 0.018 0.000 2.420 11 N HA 0.170 4.763 4.740 -0.245 0.000 0.249 11 N C 0.630 176.152 175.510 0.021 0.000 1.033 11 N CA -0.066 52.996 53.050 0.021 0.000 0.944 11 N CB 0.947 39.444 38.487 0.017 0.000 1.113 11 N HN 0.513 nan 8.380 nan 0.000 0.502 12 L N 1.700 122.939 121.223 0.026 0.000 2.240 12 L HA -0.056 4.137 4.340 -0.245 0.000 0.211 12 L C 1.857 178.739 176.870 0.019 0.000 1.106 12 L CA 0.406 55.260 54.840 0.023 0.000 0.793 12 L CB -0.226 41.850 42.059 0.029 0.000 0.927 12 L HN 0.488 nan 8.230 nan 0.000 0.446 13 S N 0.226 115.938 115.700 0.020 0.000 2.413 13 S HA -0.227 4.096 4.470 -0.245 0.000 0.237 13 S C 1.249 175.856 174.600 0.012 0.000 1.044 13 S CA 1.661 59.871 58.200 0.016 0.000 1.024 13 S CB -0.400 62.810 63.200 0.017 0.000 0.829 13 S HN 0.496 nan 8.310 nan 0.000 0.475 14 D N 0.460 120.867 120.400 0.012 0.000 2.371 14 D HA 0.027 4.520 4.640 -0.245 0.000 0.221 14 D C 1.347 177.652 176.300 0.008 0.000 0.986 14 D CA 0.959 54.965 54.000 0.009 0.000 0.899 14 D CB -0.147 40.658 40.800 0.009 0.000 0.902 14 D HN 0.467 nan 8.370 nan 0.000 0.530 15 T N -1.684 112.876 114.554 0.010 0.000 3.048 15 T HA 0.097 4.300 4.350 -0.245 0.000 0.254 15 T C 0.834 175.539 174.700 0.008 0.000 0.942 15 T CA 0.185 62.290 62.100 0.009 0.000 0.931 15 T CB 1.112 69.986 68.868 0.010 0.000 1.220 15 T HN 0.228 nan 8.240 nan 0.000 0.503 16 T N -0.511 114.049 114.554 0.009 0.000 2.816 16 T HA 0.496 4.699 4.350 -0.245 0.000 0.299 16 T C -0.170 174.535 174.700 0.008 0.000 1.230 16 T CA -0.754 61.351 62.100 0.008 0.000 1.007 16 T CB 2.339 71.212 68.868 0.008 0.000 1.289 16 T HN -0.093 nan 8.240 nan 0.000 0.508 17 E N -0.101 120.102 120.200 0.005 0.000 2.442 17 E HA 0.089 4.292 4.350 -0.245 0.000 0.195 17 E C 0.260 176.863 176.600 0.005 0.000 1.030 17 E CA 0.056 56.458 56.400 0.004 0.000 0.869 17 E CB 0.222 29.921 29.700 -0.000 0.000 0.857 17 E HN 0.426 nan 8.360 nan 0.000 0.505 18 K N 0.891 121.295 120.400 0.007 0.000 2.440 18 K HA 0.098 4.271 4.320 -0.245 0.000 0.270 18 K C -0.401 176.209 176.600 0.016 0.000 0.980 18 K CA 0.295 56.587 56.287 0.008 0.000 0.953 18 K CB 0.525 33.030 32.500 0.008 0.000 0.925 18 K HN -0.128 nan 8.250 nan 0.000 0.497 19 I N 2.286 122.866 120.570 0.018 0.000 2.730 19 I HA 0.339 4.362 4.170 -0.245 0.000 0.298 19 I C -0.745 175.397 176.117 0.043 0.000 1.089 19 I CA -0.534 60.784 61.300 0.030 0.000 1.041 19 I CB 1.905 39.918 38.000 0.023 0.000 1.235 19 I HN 0.426 nan 8.210 nan 0.000 0.423 20 I N 4.855 125.464 120.570 0.066 0.000 2.354 20 I HA 0.669 4.693 4.170 -0.245 0.000 0.292 20 I C -0.208 175.982 176.117 0.121 0.000 0.989 20 I CA -0.572 60.783 61.300 0.093 0.000 1.188 20 I CB 1.556 39.619 38.000 0.105 0.000 1.342 20 I HN 0.607 nan 8.210 nan 0.000 0.457 21 A N 4.951 127.867 122.820 0.160 0.000 2.318 21 A HA 0.580 4.753 4.320 -0.245 0.000 0.317 21 A C -0.605 177.189 177.584 0.350 0.000 1.159 21 A CA -0.506 51.658 52.037 0.211 0.000 0.799 21 A CB 1.093 20.224 19.000 0.218 0.000 1.194 21 A HN 0.685 nan 8.150 nan 0.000 0.479 22 E N 1.908 122.276 120.200 0.281 0.000 2.046 22 E HA 0.436 4.640 4.350 -0.245 0.000 0.279 22 E C -1.698 175.093 176.600 0.318 0.000 0.989 22 E CA -0.104 56.487 56.400 0.318 0.000 0.798 22 E CB 0.130 29.963 29.700 0.222 0.000 1.086 22 E HN 0.480 nan 8.360 nan 0.000 0.399 23 Y N 4.501 124.978 120.300 0.295 0.000 2.404 23 Y HA 0.290 4.688 4.550 -0.253 0.000 0.344 23 Y C 0.156 176.238 175.900 0.303 0.000 0.995 23 Y CA -0.419 57.877 58.100 0.327 0.000 1.201 23 Y CB 0.481 39.241 38.460 0.499 0.000 1.151 23 Y HN 0.451 nan 8.280 nan 0.000 0.517 24 I N 4.585 125.304 120.570 0.249 0.000 2.392 24 I HA 0.351 4.374 4.170 -0.245 0.000 0.295 24 I C -0.534 175.755 176.117 0.288 0.000 0.985 24 I CA -0.634 60.704 61.300 0.064 0.000 1.221 24 I CB 0.920 38.768 38.000 -0.254 0.000 1.366 24 I HN 0.727 nan 8.210 nan 0.000 0.467 25 W N 5.613 126.842 121.300 -0.118 0.000 3.039 25 W HA 0.778 5.293 4.660 -0.242 0.000 0.354 25 W C -2.040 174.339 176.519 -0.234 0.000 1.206 25 W CA -1.038 56.212 57.345 -0.158 0.000 1.134 25 W CB 0.478 29.845 29.460 -0.156 0.000 1.493 25 W HN 0.058 nan 8.180 nan 0.000 0.591 26 I N 2.664 123.208 120.570 -0.043 0.000 2.336 26 I HA 0.535 4.559 4.170 -0.245 0.000 0.292 26 I C 0.897 176.976 176.117 -0.062 0.000 0.991 26 I CA -0.623 60.517 61.300 -0.267 0.000 1.227 26 I CB 1.043 38.757 38.000 -0.478 0.000 1.366 26 I HN 0.718 nan 8.210 nan 0.000 0.466 27 G N 3.138 111.846 108.800 -0.153 0.000 2.543 27 G HA2 0.333 4.146 3.960 -0.245 0.000 0.290 27 G HA3 0.333 4.146 3.960 -0.245 0.000 0.290 27 G C 1.079 175.992 174.900 0.021 0.000 1.310 27 G CA -0.068 45.015 45.100 -0.029 0.000 1.025 27 G HN 0.804 nan 8.290 nan 0.000 0.502 28 G N -0.443 108.391 108.800 0.056 0.000 2.507 28 G HA2 -0.268 3.545 3.960 -0.245 0.000 0.221 28 G HA3 -0.268 3.545 3.960 -0.245 0.000 0.221 28 G C 2.037 176.954 174.900 0.028 0.000 1.119 28 G CA 2.050 47.179 45.100 0.048 0.000 0.751 28 G HN 1.115 nan 8.290 nan 0.000 0.574 29 S N -0.404 115.307 115.700 0.018 0.000 2.522 29 S HA 0.309 4.632 4.470 -0.245 0.000 0.227 29 S C 2.123 176.743 174.600 0.034 0.000 0.986 29 S CA 0.961 59.176 58.200 0.025 0.000 0.929 29 S CB -0.258 62.958 63.200 0.026 0.000 0.769 29 S HN 1.635 nan 8.310 nan 0.000 0.529 30 G N 0.806 109.618 108.800 0.019 0.000 2.220 30 G HA2 -0.267 3.546 3.960 -0.245 0.000 0.269 30 G HA3 -0.267 3.546 3.960 -0.245 0.000 0.269 30 G C 0.700 175.650 174.900 0.083 0.000 0.977 30 G CA 0.777 45.896 45.100 0.032 0.000 0.634 30 G HN 0.500 nan 8.290 nan 0.000 0.539 31 M N 1.332 120.982 119.600 0.085 0.000 2.306 31 M HA 0.210 4.543 4.480 -0.245 0.000 0.292 31 M C -0.036 176.334 176.300 0.118 0.000 1.018 31 M CA 0.394 55.795 55.300 0.167 0.000 1.007 31 M CB 0.347 33.033 32.600 0.143 0.000 1.510 31 M HN 0.466 nan 8.290 nan 0.000 0.537 32 D N 1.513 121.916 120.400 0.004 0.000 2.349 32 D HA 0.321 4.814 4.640 -0.245 0.000 0.232 32 D C -0.485 175.730 176.300 -0.141 0.000 1.071 32 D CA -0.272 53.706 54.000 -0.038 0.000 0.832 32 D CB 1.590 42.356 40.800 -0.056 0.000 1.086 32 D HN 0.131 nan 8.370 nan 0.000 0.504 33 L N 2.199 123.364 121.223 -0.096 0.000 2.380 33 L HA 0.344 4.537 4.340 -0.245 0.000 0.273 33 L C 0.874 177.559 176.870 -0.308 0.000 1.138 33 L CA -0.358 54.385 54.840 -0.162 0.000 0.832 33 L CB 0.615 42.718 42.059 0.074 0.000 1.124 33 L HN 0.174 nan 8.230 nan 0.000 0.454 34 R N 1.904 122.024 120.500 -0.633 0.000 2.795 34 R HA 0.730 4.923 4.340 -0.245 0.000 0.275 34 R C -0.995 174.715 176.300 -0.983 0.000 0.981 34 R CA -0.723 54.798 56.100 -0.965 0.000 0.917 34 R CB 2.156 31.432 30.300 -1.707 0.000 1.202 34 R HN 0.739 nan 8.270 nan 0.000 0.469 35 S N 0.253 115.583 115.700 -0.616 0.000 2.565 35 S HA 0.699 5.022 4.470 -0.245 0.000 0.269 35 S C -1.189 173.425 174.600 0.024 0.000 1.153 35 S CA -0.968 57.110 58.200 -0.204 0.000 0.835 35 S CB 2.602 65.849 63.200 0.079 0.000 1.122 35 S HN 0.674 nan 8.310 nan 0.000 0.462 36 K N 0.176 120.737 120.400 0.268 0.000 2.522 36 K HA 0.891 5.064 4.320 -0.245 0.000 0.275 36 K C -1.346 175.504 176.600 0.417 0.000 1.006 36 K CA -1.218 55.226 56.287 0.262 0.000 0.890 36 K CB 1.653 34.249 32.500 0.161 0.000 1.475 36 K HN 1.060 nan 8.250 nan 0.000 0.441 37 A N 1.225 124.290 122.820 0.407 0.000 2.371 37 A HA 0.737 4.910 4.320 -0.245 0.000 0.311 37 A C -1.117 176.702 177.584 0.392 0.000 1.068 37 A CA -0.996 51.284 52.037 0.405 0.000 0.744 37 A CB 1.166 20.322 19.000 0.260 0.000 1.239 37 A HN 0.845 nan 8.150 nan 0.000 0.435 38 R N 0.546 121.181 120.500 0.224 0.000 2.795 38 R HA 0.735 4.929 4.340 -0.245 0.000 0.275 38 R C -1.214 175.075 176.300 -0.018 0.000 0.981 38 R CA -0.496 55.579 56.100 -0.041 0.000 0.917 38 R CB 1.272 31.183 30.300 -0.648 0.000 1.202 38 R HN 0.429 nan 8.270 nan 0.000 0.469 39 T N 3.352 117.883 114.554 -0.037 0.000 2.832 39 T HA 0.341 4.544 4.350 -0.245 0.000 0.296 39 T C 0.108 174.775 174.700 -0.055 0.000 0.968 39 T CA -0.376 61.713 62.100 -0.019 0.000 1.107 39 T CB 0.469 69.332 68.868 -0.008 0.000 0.916 39 T HN 0.281 nan 8.240 nan 0.000 0.517 40 L N 4.395 125.602 121.223 -0.026 0.000 2.341 40 L HA 0.362 4.555 4.340 -0.245 0.000 0.267 40 L C -1.700 175.157 176.870 -0.021 0.000 1.009 40 L CA -2.683 52.137 54.840 -0.034 0.000 0.819 40 L CB 2.273 44.323 42.059 -0.015 0.000 1.323 40 L HN 0.345 nan 8.230 nan 0.000 0.425 41 P HA -0.026 nan 4.420 nan 0.000 0.218 41 P C 0.285 177.578 177.300 -0.012 0.000 1.149 41 P CA 0.533 63.621 63.100 -0.019 0.000 0.817 41 P CB 0.362 32.047 31.700 -0.023 0.000 0.785 42 G N -2.423 106.370 108.800 -0.012 0.000 2.600 42 G HA2 0.446 4.260 3.960 -0.245 0.000 0.293 42 G HA3 0.446 4.260 3.960 -0.245 0.000 0.293 42 G C -3.249 171.646 174.900 -0.008 0.000 1.408 42 G CA -1.082 44.013 45.100 -0.008 0.000 0.782 42 G HN -0.349 nan 8.290 nan 0.000 0.482 43 P HA 0.347 nan 4.420 nan 0.000 0.266 43 P C -0.596 176.692 177.300 -0.019 0.000 1.186 43 P CA -0.080 63.014 63.100 -0.011 0.000 0.767 43 P CB 0.949 32.641 31.700 -0.014 0.000 0.820 44 V N 1.858 121.757 119.914 -0.025 0.000 2.777 44 V HA 0.281 4.254 4.120 -0.245 0.000 0.306 44 V C 0.510 176.576 176.094 -0.048 0.000 1.112 44 V CA -0.337 61.943 62.300 -0.034 0.000 0.917 44 V CB 2.173 33.977 31.823 -0.032 0.000 1.018 44 V HN 0.632 nan 8.190 nan 0.000 0.426 45 T N -0.460 114.062 114.554 -0.054 0.000 3.004 45 T HA 0.185 4.388 4.350 -0.245 0.000 0.266 45 T C -0.031 174.621 174.700 -0.080 0.000 0.986 45 T CA -0.010 62.048 62.100 -0.070 0.000 0.902 45 T CB 0.252 69.082 68.868 -0.065 0.000 1.118 45 T HN 0.656 nan 8.240 nan 0.000 0.522 46 D N 1.569 121.929 120.400 -0.067 0.000 2.408 46 D HA 0.400 4.893 4.640 -0.245 0.000 0.243 46 D C -1.906 174.355 176.300 -0.065 0.000 1.075 46 D CA -2.443 51.517 54.000 -0.066 0.000 0.832 46 D CB 2.159 42.928 40.800 -0.051 0.000 1.162 46 D HN -0.262 nan 8.370 nan 0.000 0.515 47 P HA -0.228 nan 4.420 nan 0.000 0.217 47 P C 1.089 178.362 177.300 -0.045 0.000 1.158 47 P CA 1.495 64.556 63.100 -0.064 0.000 0.887 47 P CB -0.018 31.648 31.700 -0.055 0.000 0.792 48 S N -1.249 114.426 115.700 -0.042 0.000 2.507 48 S HA -0.045 4.278 4.470 -0.245 0.000 0.235 48 S C 1.427 176.001 174.600 -0.043 0.000 0.988 48 S CA 0.786 58.960 58.200 -0.044 0.000 0.944 48 S CB -0.761 62.414 63.200 -0.041 0.000 0.762 48 S HN 0.266 nan 8.310 nan 0.000 0.526 49 K N 0.491 120.867 120.400 -0.040 0.000 2.404 49 K HA 0.334 4.508 4.320 -0.245 0.000 0.194 49 K C -0.213 176.371 176.600 -0.028 0.000 1.023 49 K CA -0.060 56.206 56.287 -0.035 0.000 1.094 49 K CB 0.055 32.534 32.500 -0.035 0.000 0.841 49 K HN 0.367 nan 8.250 nan 0.000 0.523 50 L N 3.263 124.473 121.223 -0.022 0.000 2.312 50 L HA 0.261 4.454 4.340 -0.245 0.000 0.281 50 L C -1.995 174.897 176.870 0.036 0.000 1.070 50 L CA -2.279 52.566 54.840 0.008 0.000 0.805 50 L CB 0.547 42.604 42.059 -0.004 0.000 1.174 50 L HN -0.064 nan 8.230 nan 0.000 0.434 51 P HA 0.089 nan 4.420 nan 0.000 0.269 51 P C -0.820 176.559 177.300 0.133 0.000 1.215 51 P CA -0.264 62.856 63.100 0.034 0.000 0.780 51 P CB 0.701 32.379 31.700 -0.038 0.000 0.898 52 K N 0.586 121.040 120.400 0.090 0.000 2.149 52 K HA 0.352 4.525 4.320 -0.245 0.000 0.245 52 K C -0.290 176.459 176.600 0.249 0.000 1.024 52 K CA 0.139 56.538 56.287 0.187 0.000 0.899 52 K CB 0.341 32.886 32.500 0.075 0.000 1.038 52 K HN 0.477 nan 8.250 nan 0.000 0.496 53 W N 0.422 121.755 121.300 0.055 0.000 2.961 53 W HA 0.277 4.945 4.660 0.014 0.000 0.368 53 W C -1.527 174.950 176.519 -0.069 0.000 1.213 53 W CA -0.730 56.562 57.345 -0.088 0.000 1.173 53 W CB 0.813 30.064 29.460 -0.347 0.000 1.487 53 W HN 0.784 nan 8.180 nan 0.000 0.585 54 N N 0.797 119.439 118.700 -0.097 0.000 2.761 54 N HA 0.620 5.214 4.740 -0.245 0.000 0.283 54 N C -1.515 173.659 175.510 -0.560 0.000 1.377 54 N CA -0.363 52.498 53.050 -0.316 0.000 0.791 54 N CB 2.952 41.308 38.487 -0.217 0.000 1.540 54 N HN 0.445 nan 8.380 nan 0.000 0.539 55 Y N -2.723 117.245 120.300 -0.554 0.000 2.728 55 Y HA 0.447 4.845 4.550 -0.253 0.000 0.330 55 Y C -1.363 174.378 175.900 -0.265 0.000 1.234 55 Y CA -1.207 56.591 58.100 -0.503 0.000 1.070 55 Y CB 0.512 38.562 38.460 -0.684 0.000 1.300 55 Y HN 0.382 nan 8.280 nan 0.000 0.467 56 D N 0.787 121.249 120.400 0.103 0.000 2.435 56 D HA 0.210 4.703 4.640 -0.245 0.000 0.230 56 D C 1.105 177.508 176.300 0.171 0.000 1.215 56 D CA 0.581 54.611 54.000 0.051 0.000 0.947 56 D CB 0.923 41.765 40.800 0.071 0.000 1.048 56 D HN 0.917 nan 8.370 nan 0.000 0.512 57 G N 2.129 110.873 108.800 -0.093 0.000 2.471 57 G HA2 -0.232 3.582 3.960 -0.245 0.000 0.219 57 G HA3 -0.232 3.582 3.960 -0.245 0.000 0.219 57 G C 1.462 176.413 174.900 0.084 0.000 1.125 57 G CA 0.855 45.972 45.100 0.029 0.000 0.775 57 G HN 0.533 nan 8.290 nan 0.000 0.548 58 S N 0.015 115.735 115.700 0.033 0.000 2.481 58 S HA 0.034 4.357 4.470 -0.245 0.000 0.231 58 S C 2.022 176.655 174.600 0.056 0.000 0.996 58 S CA 1.350 59.569 58.200 0.032 0.000 0.942 58 S CB -0.069 63.135 63.200 0.006 0.000 0.768 58 S HN 0.118 nan 8.310 nan 0.000 0.520 59 S N 1.136 116.891 115.700 0.091 0.000 2.556 59 S HA 0.129 4.452 4.470 -0.245 0.000 0.216 59 S C 1.290 175.952 174.600 0.103 0.000 0.970 59 S CA 0.559 58.811 58.200 0.086 0.000 0.912 59 S CB 0.331 63.583 63.200 0.085 0.000 0.790 59 S HN 0.901 nan 8.310 nan 0.000 0.504 60 T N -2.194 112.451 114.554 0.152 0.000 3.145 60 T HA 0.465 4.668 4.350 -0.245 0.000 0.281 60 T C 1.109 175.877 174.700 0.113 0.000 1.003 60 T CA 0.356 62.543 62.100 0.145 0.000 0.901 60 T CB 0.414 69.439 68.868 0.261 0.000 1.112 60 T HN 0.367 nan 8.240 nan 0.000 0.535 61 G N 1.598 110.449 108.800 0.086 0.000 2.198 61 G HA2 -0.249 3.564 3.960 -0.245 0.000 0.257 61 G HA3 -0.249 3.564 3.960 -0.245 0.000 0.257 61 G C 0.242 175.177 174.900 0.059 0.000 1.042 61 G CA 0.426 45.560 45.100 0.057 0.000 0.791 61 G HN 0.594 nan 8.290 nan 0.000 0.502 62 Q N -1.428 118.415 119.800 0.072 0.000 2.113 62 Q HA 0.607 4.801 4.340 -0.245 0.000 0.225 62 Q C 0.570 176.568 176.000 -0.004 0.000 0.786 62 Q CA 0.642 56.476 55.803 0.052 0.000 0.989 62 Q CB 1.414 30.224 28.738 0.120 0.000 1.174 62 Q HN 1.283 nan 8.270 nan 0.000 0.470 63 A N 1.298 124.113 122.820 -0.008 0.000 2.605 63 A HA 0.632 4.805 4.320 -0.245 0.000 0.294 63 A C -2.926 174.644 177.584 -0.025 0.000 1.062 63 A CA -1.154 50.859 52.037 -0.040 0.000 0.682 63 A CB 1.050 19.997 19.000 -0.089 0.000 1.278 63 A HN -0.134 nan 8.150 nan 0.000 0.410 64 P HA 0.300 nan 4.420 nan 0.000 0.276 64 P C 1.051 178.337 177.300 -0.023 0.000 1.252 64 P CA 0.412 63.500 63.100 -0.020 0.000 0.802 64 P CB 0.912 32.600 31.700 -0.020 0.000 1.035 65 G N 1.416 110.207 108.800 -0.015 0.000 2.442 65 G HA2 -0.247 3.567 3.960 -0.245 0.000 0.219 65 G HA3 -0.247 3.567 3.960 -0.245 0.000 0.219 65 G C 0.931 175.819 174.900 -0.020 0.000 1.141 65 G CA 0.698 45.789 45.100 -0.015 0.000 0.763 65 G HN 0.508 nan 8.290 nan 0.000 0.554 66 E N -0.163 120.025 120.200 -0.020 0.000 2.299 66 E HA 0.107 4.310 4.350 -0.245 0.000 0.193 66 E C 0.395 176.978 176.600 -0.028 0.000 0.998 66 E CA 0.729 57.117 56.400 -0.021 0.000 0.851 66 E CB 0.263 29.953 29.700 -0.017 0.000 0.795 66 E HN 0.351 nan 8.360 nan 0.000 0.492 67 D N -0.593 119.786 120.400 -0.035 0.000 2.656 67 D HA 0.114 4.607 4.640 -0.245 0.000 0.303 67 D C 0.236 176.496 176.300 -0.066 0.000 1.199 67 D CA -0.045 53.927 54.000 -0.046 0.000 0.797 67 D CB 0.133 40.908 40.800 -0.042 0.000 1.170 67 D HN -0.036 nan 8.370 nan 0.000 0.509 68 S N 0.386 116.043 115.700 -0.071 0.000 2.501 68 S HA 0.087 4.410 4.470 -0.245 0.000 0.220 68 S C 0.642 175.146 174.600 -0.160 0.000 0.997 68 S CA -0.116 58.030 58.200 -0.091 0.000 0.919 68 S CB -0.074 63.088 63.200 -0.063 0.000 0.778 68 S HN 0.297 nan 8.310 nan 0.000 0.523 69 E N 1.356 121.456 120.200 -0.165 0.000 2.316 69 E HA 0.464 4.667 4.350 -0.245 0.000 0.275 69 E C -1.107 175.301 176.600 -0.320 0.000 1.029 69 E CA -0.390 55.865 56.400 -0.241 0.000 0.871 69 E CB 1.484 31.085 29.700 -0.165 0.000 1.022 69 E HN 0.112 nan 8.360 nan 0.000 0.418 70 V N 4.048 123.629 119.914 -0.555 0.000 2.914 70 V HA 0.385 4.359 4.120 -0.245 0.000 0.314 70 V C -0.325 175.445 176.094 -0.540 0.000 1.084 70 V CA -0.941 61.001 62.300 -0.598 0.000 0.963 70 V CB 1.962 33.249 31.823 -0.893 0.000 1.025 70 V HN 0.545 nan 8.190 nan 0.000 0.432 71 I N 3.792 124.204 120.570 -0.264 0.000 2.441 71 I HA 0.492 4.515 4.170 -0.245 0.000 0.295 71 I C -0.483 175.676 176.117 0.071 0.000 0.994 71 I CA -0.511 60.765 61.300 -0.040 0.000 1.144 71 I CB 1.677 39.756 38.000 0.131 0.000 1.314 71 I HN 0.379 nan 8.210 nan 0.000 0.445 72 L N 6.044 127.380 121.223 0.189 0.000 2.296 72 L HA 0.363 4.557 4.340 -0.245 0.000 0.286 72 L C -1.068 176.148 176.870 0.576 0.000 1.023 72 L CA -0.703 54.322 54.840 0.307 0.000 0.812 72 L CB 0.940 43.163 42.059 0.272 0.000 1.223 72 L HN 0.319 nan 8.230 nan 0.000 0.421 73 Y N 3.639 124.105 120.300 0.276 0.000 2.369 73 Y HA 0.358 4.761 4.550 -0.244 0.000 0.337 73 Y C -2.083 173.928 175.900 0.185 0.000 0.961 73 Y CA -3.753 54.477 58.100 0.217 0.000 1.186 73 Y CB 0.680 39.273 38.460 0.222 0.000 1.139 73 Y HN 0.364 nan 8.280 nan 0.000 0.494 74 P HA 0.007 nan 4.420 nan 0.000 0.262 74 P C 0.223 177.590 177.300 0.112 0.000 1.182 74 P CA 0.438 63.599 63.100 0.100 0.000 0.761 74 P CB 0.888 32.590 31.700 0.003 0.000 0.795 75 Q N 1.368 121.227 119.800 0.099 0.000 2.384 75 Q HA 0.369 4.562 4.340 -0.245 0.000 0.264 75 Q C 0.293 176.317 176.000 0.041 0.000 0.825 75 Q CA 0.425 56.288 55.803 0.100 0.000 0.984 75 Q CB 0.955 29.786 28.738 0.154 0.000 1.183 75 Q HN 0.507 nan 8.270 nan 0.000 0.537 76 A N 0.685 123.516 122.820 0.018 0.000 2.572 76 A HA 0.758 4.932 4.320 -0.245 0.000 0.295 76 A C -1.263 176.191 177.584 -0.217 0.000 1.072 76 A CA -0.534 51.431 52.037 -0.119 0.000 0.691 76 A CB 1.369 20.335 19.000 -0.056 0.000 1.291 76 A HN 0.111 nan 8.150 nan 0.000 0.404 77 I N 1.099 121.389 120.570 -0.468 0.000 2.509 77 I HA 0.604 4.628 4.170 -0.245 0.000 0.293 77 I C -1.393 174.314 176.117 -0.683 0.000 1.020 77 I CA -0.338 60.744 61.300 -0.364 0.000 1.088 77 I CB 1.749 39.610 38.000 -0.231 0.000 1.267 77 I HN 0.603 nan 8.210 nan 0.000 0.430 78 F N 3.348 123.274 119.950 -0.039 0.000 2.603 78 F HA 0.472 4.851 4.527 -0.247 0.000 0.317 78 F C -0.070 175.708 175.800 -0.036 0.000 1.066 78 F CA -1.076 56.899 58.000 -0.042 0.000 0.941 78 F CB 1.320 40.305 39.000 -0.026 0.000 1.291 78 F HN 0.173 nan 8.300 nan 0.000 0.472 79 K N 0.813 121.291 120.400 0.130 0.000 2.350 79 K HA 0.103 4.276 4.320 -0.245 0.000 0.279 79 K C -0.692 176.023 176.600 0.192 0.000 1.027 79 K CA -0.379 55.948 56.287 0.068 0.000 0.969 79 K CB 0.376 32.763 32.500 -0.187 0.000 0.954 79 K HN 0.430 nan 8.250 nan 0.000 0.474 80 D N 4.248 124.772 120.400 0.206 0.000 2.336 80 D HA 0.053 4.546 4.640 -0.245 0.000 0.249 80 D C -1.637 174.720 176.300 0.096 0.000 1.213 80 D CA -2.272 51.833 54.000 0.175 0.000 0.870 80 D CB 1.143 42.060 40.800 0.196 0.000 1.076 80 D HN 0.241 nan 8.370 nan 0.000 0.483 81 P HA -0.021 nan 4.420 nan 0.000 0.236 81 P C 0.993 177.915 177.300 -0.631 0.000 1.177 81 P CA 0.523 63.288 63.100 -0.558 0.000 0.773 81 P CB 0.084 31.368 31.700 -0.694 0.000 0.878 82 F N 0.526 120.471 119.950 -0.009 0.000 2.164 82 F HA 0.182 4.560 4.527 -0.248 0.000 0.287 82 F C 2.720 178.517 175.800 -0.004 0.000 1.086 82 F CA 0.588 58.581 58.000 -0.013 0.000 1.249 82 F CB -0.760 38.256 39.000 0.026 0.000 1.059 82 F HN -0.317 nan 8.300 nan 0.000 0.490 83 R N 0.228 120.855 120.500 0.213 0.000 2.193 83 R HA 0.088 4.281 4.340 -0.245 0.000 0.213 83 R C 0.602 176.950 176.300 0.081 0.000 1.055 83 R CA 0.290 56.473 56.100 0.138 0.000 0.995 83 R CB -0.169 30.223 30.300 0.153 0.000 0.893 83 R HN 0.214 nan 8.270 nan 0.000 0.459 84 R N -1.798 118.740 120.500 0.063 0.000 3.819 84 R HA -0.280 3.914 4.340 -0.245 0.000 0.488 84 R C 0.897 177.274 176.300 0.128 0.000 0.241 84 R CA 0.883 57.032 56.100 0.082 0.000 1.530 84 R CB -1.563 28.714 30.300 -0.037 0.000 1.019 84 R HN 0.480 nan 8.270 nan 0.000 0.557 85 G N -0.250 108.625 108.800 0.125 0.000 2.611 85 G HA2 -0.377 3.436 3.960 -0.245 0.000 0.301 85 G HA3 -0.377 3.436 3.960 -0.245 0.000 0.301 85 G C 0.084 175.038 174.900 0.089 0.000 1.233 85 G CA 0.666 45.820 45.100 0.090 0.000 0.993 85 G HN 0.641 nan 8.290 nan 0.000 0.553 86 N N 2.405 121.142 118.700 0.061 0.000 2.251 86 N HA 0.098 4.691 4.740 -0.245 0.000 0.217 86 N C 0.235 175.776 175.510 0.051 0.000 1.124 86 N CA 0.012 53.087 53.050 0.042 0.000 0.843 86 N CB -0.100 38.401 38.487 0.022 0.000 1.024 86 N HN 0.465 nan 8.380 nan 0.000 0.501 87 N N 1.396 120.144 118.700 0.080 0.000 2.513 87 N HA 0.312 4.905 4.740 -0.245 0.000 0.274 87 N C 0.341 175.912 175.510 0.102 0.000 1.189 87 N CA -0.035 53.070 53.050 0.092 0.000 0.975 87 N CB 1.651 40.204 38.487 0.110 0.000 1.157 87 N HN 0.177 nan 8.380 nan 0.000 0.465 88 I N -2.422 118.209 120.570 0.101 0.000 2.865 88 I HA 0.527 4.550 4.170 -0.245 0.000 0.302 88 I C -1.015 175.171 176.117 0.115 0.000 1.140 88 I CA -1.078 60.279 61.300 0.094 0.000 1.021 88 I CB 1.702 39.725 38.000 0.038 0.000 1.233 88 I HN 0.117 nan 8.210 nan 0.000 0.427 89 L N 4.180 125.483 121.223 0.133 0.000 2.334 89 L HA 0.721 4.914 4.340 -0.245 0.000 0.275 89 L C -0.759 176.167 176.870 0.092 0.000 1.036 89 L CA -1.166 53.742 54.840 0.112 0.000 0.807 89 L CB 1.959 44.095 42.059 0.128 0.000 1.231 89 L HN 0.406 nan 8.230 nan 0.000 0.438 90 V N 3.095 123.011 119.914 0.004 0.000 2.445 90 V HA 0.243 4.216 4.120 -0.245 0.000 0.283 90 V C -0.065 176.029 176.094 -0.001 0.000 1.014 90 V CA -0.394 61.860 62.300 -0.076 0.000 0.852 90 V CB 1.512 33.086 31.823 -0.415 0.000 1.021 90 V HN 0.708 nan 8.190 nan 0.000 0.435 91 M N 5.222 124.899 119.600 0.129 0.000 2.219 91 M HA 0.434 4.767 4.480 -0.245 0.000 0.353 91 M C -0.323 176.071 176.300 0.157 0.000 1.304 91 M CA 0.718 56.119 55.300 0.168 0.000 1.115 91 M CB 0.155 32.931 32.600 0.293 0.000 1.664 91 M HN 0.737 nan 8.290 nan 0.000 0.459 92 C N 2.606 122.019 119.300 0.187 0.000 2.871 92 C HA 0.817 5.130 4.460 -0.245 0.000 0.351 92 C C -0.552 174.555 174.990 0.194 0.000 1.338 92 C CA -0.725 58.426 59.018 0.223 0.000 1.686 92 C CB 2.218 30.135 27.740 0.294 0.000 2.135 92 C HN 0.811 nan 8.230 nan 0.000 0.476 93 D N -0.818 119.696 120.400 0.190 0.000 2.819 93 D HA 0.585 5.078 4.640 -0.245 0.000 0.232 93 D C -1.463 174.803 176.300 -0.057 0.000 1.160 93 D CA -0.063 53.978 54.000 0.070 0.000 0.858 93 D CB 1.700 42.646 40.800 0.244 0.000 1.610 93 D HN 0.666 nan 8.370 nan 0.000 0.481 94 C N 2.642 121.732 119.300 -0.351 0.000 2.417 94 C HA 0.724 5.037 4.460 -0.245 0.000 0.324 94 C C -0.937 173.542 174.990 -0.852 0.000 1.240 94 C CA -0.601 58.182 59.018 -0.393 0.000 1.632 94 C CB -0.215 27.432 27.740 -0.155 0.000 2.241 94 C HN 0.484 nan 8.230 nan 0.000 0.499 95 Y N 0.065 120.162 120.300 -0.339 0.000 2.534 95 Y HA 0.506 4.907 4.550 -0.247 0.000 0.345 95 Y C 0.795 176.551 175.900 -0.240 0.000 1.031 95 Y CA -0.687 57.199 58.100 -0.357 0.000 1.022 95 Y CB 1.386 39.514 38.460 -0.553 0.000 1.292 95 Y HN 0.730 nan 8.280 nan 0.000 0.459 96 T N -1.314 113.212 114.554 -0.047 0.000 2.802 96 T HA 0.132 4.335 4.350 -0.245 0.000 0.305 96 T C -2.038 172.656 174.700 -0.009 0.000 1.053 96 T CA -1.351 60.716 62.100 -0.055 0.000 1.058 96 T CB 0.946 69.781 68.868 -0.054 0.000 0.988 96 T HN 0.392 nan 8.240 nan 0.000 0.539 97 P HA 0.097 nan 4.420 nan 0.000 0.225 97 P C 1.111 178.417 177.300 0.010 0.000 1.148 97 P CA 0.822 63.919 63.100 -0.006 0.000 0.779 97 P CB -0.243 31.441 31.700 -0.027 0.000 0.780 98 A N -0.830 121.991 122.820 0.002 0.000 2.238 98 A HA 0.427 4.601 4.320 -0.245 0.000 0.208 98 A C 1.745 179.338 177.584 0.015 0.000 1.177 98 A CA 0.792 52.832 52.037 0.004 0.000 0.804 98 A CB -1.256 17.739 19.000 -0.007 0.000 0.823 98 A HN 0.252 nan 8.150 nan 0.000 0.482 99 G N -0.816 108.005 108.800 0.035 0.000 2.176 99 G HA2 -0.201 3.612 3.960 -0.245 0.000 0.253 99 G HA3 -0.201 3.612 3.960 -0.245 0.000 0.253 99 G C -0.142 174.786 174.900 0.046 0.000 0.979 99 G CA 0.180 45.300 45.100 0.033 0.000 0.641 99 G HN 0.502 nan 8.290 nan 0.000 0.530 100 E N 1.860 122.076 120.200 0.026 0.000 2.338 100 E HA 0.302 4.506 4.350 -0.245 0.000 0.272 100 E C -2.217 174.342 176.600 -0.068 0.000 1.029 100 E CA -1.637 54.739 56.400 -0.039 0.000 0.872 100 E CB 1.122 30.782 29.700 -0.067 0.000 1.015 100 E HN 0.300 nan 8.360 nan 0.000 0.417 101 P HA 0.077 nan 4.420 nan 0.000 0.271 101 P C 0.266 177.341 177.300 -0.376 0.000 1.220 101 P CA -0.126 62.604 63.100 -0.617 0.000 0.768 101 P CB 0.301 31.511 31.700 -0.817 0.000 0.848 102 I N 1.734 122.088 120.570 -0.360 0.000 2.882 102 I HA 0.208 4.232 4.170 -0.245 0.000 0.286 102 I C -1.487 174.536 176.117 -0.156 0.000 1.139 102 I CA -2.227 58.948 61.300 -0.207 0.000 1.379 102 I CB -0.429 37.469 38.000 -0.170 0.000 1.410 102 I HN 0.110 nan 8.210 nan 0.000 0.594 103 P HA -0.147 nan 4.420 nan 0.000 0.218 103 P C 1.099 178.376 177.300 -0.039 0.000 1.146 103 P CA 1.597 64.664 63.100 -0.055 0.000 0.813 103 P CB -0.192 31.489 31.700 -0.032 0.000 0.778 104 T N -5.514 109.014 114.554 -0.044 0.000 3.107 104 T HA 0.028 4.231 4.350 -0.245 0.000 0.249 104 T C 0.615 175.295 174.700 -0.034 0.000 1.096 104 T CA -0.350 61.739 62.100 -0.019 0.000 1.012 104 T CB -1.028 67.840 68.868 -0.000 0.000 0.977 104 T HN 0.104 nan 8.240 nan 0.000 0.527 105 N N 1.597 120.242 118.700 -0.092 0.000 2.415 105 N HA 0.103 4.696 4.740 -0.245 0.000 0.250 105 N C 0.793 176.276 175.510 -0.046 0.000 1.127 105 N CA -0.509 52.465 53.050 -0.127 0.000 0.945 105 N CB 0.260 38.561 38.487 -0.309 0.000 1.196 105 N HN -0.013 nan 8.380 nan 0.000 0.499 106 K N 2.630 123.047 120.400 0.028 0.000 2.358 106 K HA 0.030 4.203 4.320 -0.245 0.000 0.197 106 K C 1.369 177.956 176.600 -0.022 0.000 1.025 106 K CA -0.055 56.283 56.287 0.085 0.000 1.104 106 K CB 0.314 32.939 32.500 0.209 0.000 0.855 106 K HN 0.554 nan 8.250 nan 0.000 0.531 107 R N 0.036 120.374 120.500 -0.270 0.000 2.073 107 R HA -0.097 4.096 4.340 -0.245 0.000 0.229 107 R C 1.861 178.053 176.300 -0.180 0.000 1.120 107 R CA 1.036 56.748 56.100 -0.647 0.000 0.967 107 R CB -0.153 29.689 30.300 -0.762 0.000 0.862 107 R HN 0.140 nan 8.270 nan 0.000 0.436 108 Y N 1.087 121.290 120.300 -0.162 0.000 2.053 108 Y HA -0.321 4.081 4.550 -0.246 0.000 0.277 108 Y C 2.485 178.381 175.900 -0.007 0.000 1.159 108 Y CA 2.418 60.492 58.100 -0.043 0.000 1.125 108 Y CB -0.314 38.118 38.460 -0.047 0.000 0.969 108 Y HN 0.065 nan 8.280 nan 0.000 0.492 109 S N 0.385 116.132 115.700 0.078 0.000 2.359 109 S HA -0.335 3.988 4.470 -0.245 0.000 0.223 109 S C 2.204 176.773 174.600 -0.052 0.000 1.039 109 S CA 1.394 59.591 58.200 -0.005 0.000 1.042 109 S CB -1.031 62.202 63.200 0.054 0.000 0.915 109 S HN 0.663 nan 8.310 nan 0.000 0.439 110 A N 1.514 124.338 122.820 0.006 0.000 1.933 110 A HA 0.098 4.271 4.320 -0.245 0.000 0.218 110 A C 2.373 180.064 177.584 0.178 0.000 1.175 110 A CA 1.783 53.874 52.037 0.091 0.000 0.628 110 A CB -1.124 18.025 19.000 0.248 0.000 0.814 110 A HN 0.535 nan 8.150 nan 0.000 0.444 111 A N -0.278 122.592 122.820 0.084 0.000 1.877 111 A HA -0.170 4.004 4.320 -0.245 0.000 0.216 111 A C 2.133 179.734 177.584 0.029 0.000 1.186 111 A CA 1.789 53.886 52.037 0.100 0.000 0.620 111 A CB -0.487 18.512 19.000 -0.002 0.000 0.822 111 A HN 0.451 nan 8.150 nan 0.000 0.443 112 K N -0.423 119.898 120.400 -0.133 0.000 2.015 112 K HA -0.218 3.955 4.320 -0.245 0.000 0.220 112 K C 1.896 178.456 176.600 -0.068 0.000 1.055 112 K CA 2.093 58.297 56.287 -0.138 0.000 0.951 112 K CB -0.679 31.697 32.500 -0.206 0.000 0.725 112 K HN 0.590 nan 8.250 nan 0.000 0.449 113 I N 0.034 120.534 120.570 -0.115 0.000 2.194 113 I HA -0.289 3.735 4.170 -0.245 0.000 0.246 113 I C 2.118 178.135 176.117 -0.167 0.000 1.093 113 I CA 1.471 62.657 61.300 -0.190 0.000 1.355 113 I CB -0.342 37.450 38.000 -0.346 0.000 1.046 113 I HN 0.063 nan 8.210 nan 0.000 0.413 114 F N 0.255 120.246 119.950 0.068 0.000 2.615 114 F HA -0.042 4.338 4.527 -0.245 0.000 0.297 114 F C 2.566 178.411 175.800 0.075 0.000 1.124 114 F CA 0.637 58.698 58.000 0.101 0.000 1.451 114 F CB -0.456 38.620 39.000 0.127 0.000 1.103 114 F HN -0.070 nan 8.300 nan 0.000 0.569 115 S N -0.912 114.896 115.700 0.181 0.000 2.371 115 S HA -0.092 4.231 4.470 -0.245 0.000 0.221 115 S C 1.025 175.672 174.600 0.078 0.000 1.036 115 S CA 0.483 58.750 58.200 0.111 0.000 0.965 115 S CB -0.474 62.762 63.200 0.061 0.000 0.845 115 S HN 0.298 nan 8.310 nan 0.000 0.475 116 S N 3.242 118.972 115.700 0.049 0.000 3.116 116 S HA -0.039 4.284 4.470 -0.245 0.000 0.367 116 S C -1.824 172.810 174.600 0.057 0.000 1.202 116 S CA -0.742 57.481 58.200 0.038 0.000 1.018 116 S CB 0.421 63.631 63.200 0.017 0.000 0.726 116 S HN 0.052 nan 8.310 nan 0.000 0.506 117 P HA -0.110 nan 4.420 nan 0.000 0.218 117 P C 1.495 178.828 177.300 0.055 0.000 1.149 117 P CA 1.067 64.199 63.100 0.053 0.000 0.817 117 P CB 0.005 31.729 31.700 0.040 0.000 0.785 118 E N -0.137 120.094 120.200 0.051 0.000 2.274 118 E HA -0.061 4.142 4.350 -0.245 0.000 0.194 118 E C 1.670 178.313 176.600 0.071 0.000 0.996 118 E CA 0.992 57.423 56.400 0.052 0.000 0.840 118 E CB -1.226 28.500 29.700 0.044 0.000 0.772 118 E HN 0.110 nan 8.360 nan 0.000 0.491 119 V N 1.992 121.957 119.914 0.086 0.000 2.300 119 V HA -0.071 3.902 4.120 -0.245 0.000 0.241 119 V C 2.721 178.909 176.094 0.157 0.000 1.034 119 V CA 1.635 64.011 62.300 0.127 0.000 1.021 119 V CB -0.931 30.959 31.823 0.111 0.000 0.662 119 V HN 0.392 nan 8.190 nan 0.000 0.458 120 A N 0.347 123.259 122.820 0.152 0.000 1.948 120 A HA -0.238 3.935 4.320 -0.245 0.000 0.220 120 A C 2.405 180.050 177.584 0.102 0.000 1.177 120 A CA 2.479 54.604 52.037 0.147 0.000 0.636 120 A CB -0.901 18.173 19.000 0.124 0.000 0.815 120 A HN 0.610 nan 8.150 nan 0.000 0.449 121 A N -0.738 122.127 122.820 0.075 0.000 1.908 121 A HA -0.185 3.988 4.320 -0.245 0.000 0.218 121 A C 1.942 179.544 177.584 0.029 0.000 1.181 121 A CA 1.727 53.791 52.037 0.046 0.000 0.627 121 A CB -0.430 18.592 19.000 0.037 0.000 0.818 121 A HN 0.485 nan 8.150 nan 0.000 0.445 122 E N -0.614 119.610 120.200 0.040 0.000 2.347 122 E HA -0.079 4.124 4.350 -0.245 0.000 0.196 122 E C 0.015 176.596 176.600 -0.031 0.000 1.008 122 E CA 0.395 56.799 56.400 0.006 0.000 0.852 122 E CB -0.191 29.533 29.700 0.039 0.000 0.783 122 E HN 0.674 nan 8.360 nan 0.000 0.505 123 E N 1.030 121.252 120.200 0.036 0.000 2.369 123 E HA -0.163 4.041 4.350 -0.245 0.000 0.165 123 E C -2.426 174.170 176.600 -0.008 0.000 1.622 123 E CA -0.239 56.191 56.400 0.050 0.000 0.660 123 E CB -0.286 29.422 29.700 0.013 0.000 1.085 123 E HN 0.074 nan 8.360 nan 0.000 0.346 124 P HA 0.194 nan 4.420 nan 0.000 0.284 124 P C -0.696 176.653 177.300 0.082 0.000 1.253 124 P CA -0.108 62.977 63.100 -0.024 0.000 0.800 124 P CB 0.426 32.251 31.700 0.209 0.000 0.961 125 W N 2.553 123.580 121.300 -0.454 0.000 2.587 125 W HA 0.423 4.936 4.660 -0.244 0.000 0.324 125 W C -0.760 175.464 176.519 -0.492 0.000 1.040 125 W CA -0.119 57.025 57.345 -0.334 0.000 1.222 125 W CB 0.805 30.127 29.460 -0.231 0.000 1.381 125 W HN 0.321 nan 8.180 nan 0.000 0.483 126 Y N 0.972 121.381 120.300 0.183 0.000 2.425 126 Y HA 0.642 5.045 4.550 -0.244 0.000 0.344 126 Y C 0.726 176.617 175.900 -0.015 0.000 0.969 126 Y CA -1.294 56.874 58.100 0.114 0.000 1.052 126 Y CB 2.316 40.842 38.460 0.111 0.000 1.215 126 Y HN 0.496 nan 8.280 nan 0.000 0.451 127 G N 3.289 112.155 108.800 0.110 0.000 2.744 127 G HA2 0.508 4.321 3.960 -0.245 0.000 0.309 127 G HA3 0.508 4.321 3.960 -0.245 0.000 0.309 127 G C -1.458 173.455 174.900 0.022 0.000 1.328 127 G CA -0.495 44.604 45.100 -0.001 0.000 1.034 127 G HN 0.611 nan 8.290 nan 0.000 0.518 128 I N -0.108 120.463 120.570 0.001 0.000 2.359 128 I HA 0.560 4.584 4.170 -0.245 0.000 0.294 128 I C -0.246 175.809 176.117 -0.103 0.000 0.987 128 I CA -0.783 60.488 61.300 -0.049 0.000 1.225 128 I CB 1.472 39.409 38.000 -0.106 0.000 1.366 128 I HN 0.368 nan 8.210 nan 0.000 0.466 129 E N 5.660 125.788 120.200 -0.119 0.000 1.993 129 E HA 0.184 4.387 4.350 -0.245 0.000 0.271 129 E C -0.940 175.463 176.600 -0.328 0.000 1.008 129 E CA -0.503 55.783 56.400 -0.190 0.000 0.814 129 E CB 0.823 30.443 29.700 -0.132 0.000 1.098 129 E HN 0.530 nan 8.360 nan 0.000 0.407 130 Q N 3.226 122.715 119.800 -0.519 0.000 2.337 130 Q HA 0.086 4.279 4.340 -0.245 0.000 0.255 130 Q C -0.854 174.929 176.000 -0.362 0.000 0.997 130 Q CA 0.206 55.670 55.803 -0.564 0.000 0.925 130 Q CB 0.526 28.635 28.738 -1.048 0.000 1.212 130 Q HN 0.338 nan 8.270 nan 0.000 0.436 131 E N 3.339 123.433 120.200 -0.177 0.000 2.214 131 E HA 0.468 4.672 4.350 -0.245 0.000 0.274 131 E C -1.118 175.521 176.600 0.065 0.000 0.977 131 E CA -0.718 55.610 56.400 -0.121 0.000 0.827 131 E CB 1.090 30.686 29.700 -0.173 0.000 1.130 131 E HN 0.656 nan 8.360 nan 0.000 0.394 132 Y N -2.081 118.190 120.300 -0.049 0.000 2.689 132 Y HA 0.571 4.975 4.550 -0.243 0.000 0.333 132 Y C -1.079 174.753 175.900 -0.114 0.000 1.208 132 Y CA -1.151 56.879 58.100 -0.117 0.000 1.055 132 Y CB 1.191 39.529 38.460 -0.203 0.000 1.304 132 Y HN 0.200 nan 8.280 nan 0.000 0.455 133 T N 2.809 117.301 114.554 -0.103 0.000 2.861 133 T HA 0.574 4.777 4.350 -0.245 0.000 0.287 133 T C -0.817 173.824 174.700 -0.099 0.000 1.003 133 T CA -0.681 61.325 62.100 -0.157 0.000 0.977 133 T CB 1.340 70.068 68.868 -0.234 0.000 0.996 133 T HN 0.638 nan 8.240 nan 0.000 0.448 134 L N 3.517 124.702 121.223 -0.063 0.000 2.292 134 L HA 0.591 4.784 4.340 -0.245 0.000 0.284 134 L C -0.491 176.267 176.870 -0.187 0.000 1.065 134 L CA -0.762 54.041 54.840 -0.063 0.000 0.806 134 L CB 0.699 42.784 42.059 0.044 0.000 1.175 134 L HN 0.381 nan 8.230 nan 0.000 0.431 135 L N 2.757 123.869 121.223 -0.184 0.000 2.341 135 L HA 0.461 4.655 4.340 -0.245 0.000 0.267 135 L C -0.359 176.424 176.870 -0.146 0.000 1.009 135 L CA -0.863 53.846 54.840 -0.218 0.000 0.819 135 L CB 1.979 43.913 42.059 -0.208 0.000 1.323 135 L HN 0.554 nan 8.230 nan 0.000 0.425 136 Q N 1.700 121.424 119.800 -0.128 0.000 2.332 136 Q HA 0.157 4.351 4.340 -0.245 0.000 0.263 136 Q C -0.384 175.578 176.000 -0.064 0.000 0.979 136 Q CA -0.121 55.637 55.803 -0.076 0.000 0.885 136 Q CB 1.287 30.000 28.738 -0.042 0.000 1.218 136 Q HN 0.288 nan 8.270 nan 0.000 0.405 137 K N 2.290 122.655 120.400 -0.059 0.000 2.448 137 K HA -0.145 4.028 4.320 -0.245 0.000 0.278 137 K C -0.422 176.151 176.600 -0.046 0.000 1.009 137 K CA 0.397 56.650 56.287 -0.056 0.000 0.995 137 K CB 0.404 32.872 32.500 -0.055 0.000 0.917 137 K HN 0.670 nan 8.250 nan 0.000 0.481 138 D N 0.286 120.659 120.400 -0.045 0.000 3.081 138 D HA -0.221 4.272 4.640 -0.245 0.000 0.213 138 D C 1.114 177.390 176.300 -0.039 0.000 1.240 138 D CA 2.511 56.486 54.000 -0.041 0.000 2.076 138 D CB -1.192 39.584 40.800 -0.040 0.000 1.302 138 D HN 0.791 nan 8.370 nan 0.000 0.529 139 T N -1.545 112.988 114.554 -0.035 0.000 3.043 139 T HA 0.020 4.224 4.350 -0.245 0.000 0.263 139 T C 0.837 175.540 174.700 0.006 0.000 1.094 139 T CA 1.284 63.365 62.100 -0.031 0.000 1.127 139 T CB -0.005 68.846 68.868 -0.029 0.000 0.905 139 T HN 0.193 nan 8.240 nan 0.000 0.490 140 N N 0.596 119.293 118.700 -0.005 0.000 2.708 140 N HA -0.131 4.462 4.740 -0.245 0.000 0.249 140 N C -0.824 174.709 175.510 0.038 0.000 1.097 140 N CA 0.798 53.839 53.050 -0.014 0.000 0.710 140 N CB -1.780 36.696 38.487 -0.018 0.000 1.032 140 N HN 0.790 nan 8.380 nan 0.000 0.551 141 W N 0.412 121.563 121.300 -0.249 0.000 2.606 141 W HA 0.376 4.889 4.660 -0.245 0.000 0.332 141 W C -2.357 173.891 176.519 -0.453 0.000 1.052 141 W CA -1.942 55.197 57.345 -0.343 0.000 1.223 141 W CB 1.558 30.865 29.460 -0.255 0.000 1.383 141 W HN -0.119 nan 8.180 nan 0.000 0.524 142 P HA -0.100 nan 4.420 nan 0.000 0.265 142 P C 0.171 177.038 177.300 -0.722 0.000 1.187 142 P CA 0.398 62.793 63.100 -1.175 0.000 0.766 142 P CB 0.427 30.704 31.700 -2.371 0.000 0.820 143 L N 3.139 124.121 121.223 -0.402 0.000 2.615 143 L HA -0.093 4.101 4.340 -0.245 0.000 0.284 143 L C 1.625 178.324 176.870 -0.286 0.000 1.237 143 L CA 1.785 56.501 54.840 -0.208 0.000 0.905 143 L CB -0.755 41.277 42.059 -0.045 0.000 1.149 143 L HN 0.862 nan 8.230 nan 0.000 0.499 144 G N 3.003 111.559 108.800 -0.406 0.000 2.234 144 G HA2 -0.278 3.536 3.960 -0.245 0.000 0.260 144 G HA3 -0.278 3.536 3.960 -0.245 0.000 0.260 144 G C -0.328 174.250 174.900 -0.538 0.000 0.987 144 G CA -0.024 44.495 45.100 -0.968 0.000 0.625 144 G HN 0.574 nan 8.290 nan 0.000 0.532 145 W N 2.589 123.557 121.300 -0.552 0.000 2.315 145 W HA 0.591 5.105 4.660 -0.244 0.000 0.316 145 W C -1.662 174.793 176.519 -0.106 0.000 1.211 145 W CA -2.598 54.532 57.345 -0.360 0.000 1.201 145 W CB 0.298 29.420 29.460 -0.562 0.000 1.184 145 W HN -0.005 nan 8.180 nan 0.000 0.544 146 P HA 0.142 nan 4.420 nan 0.000 0.271 146 P C -0.154 177.253 177.300 0.178 0.000 1.218 146 P CA -0.089 63.081 63.100 0.116 0.000 0.780 146 P CB 0.857 32.588 31.700 0.051 0.000 0.901 147 I N 1.345 121.937 120.570 0.037 0.000 2.668 147 I HA 0.112 4.135 4.170 -0.245 0.000 0.285 147 I C 1.628 177.559 176.117 -0.311 0.000 1.168 147 I CA 0.776 61.977 61.300 -0.165 0.000 1.424 147 I CB -0.787 37.126 38.000 -0.145 0.000 1.377 147 I HN 0.704 nan 8.210 nan 0.000 0.560 148 G N 3.984 112.371 108.800 -0.688 0.000 2.225 148 G HA2 -0.090 3.723 3.960 -0.245 0.000 0.267 148 G HA3 -0.090 3.723 3.960 -0.245 0.000 0.267 148 G C 0.235 174.931 174.900 -0.341 0.000 1.024 148 G CA 0.154 44.912 45.100 -0.570 0.000 0.784 148 G HN 1.235 nan 8.290 nan 0.000 0.507 149 G N -1.844 106.797 108.800 -0.265 0.000 2.682 149 G HA2 0.800 4.613 3.960 -0.245 0.000 0.303 149 G HA3 0.800 4.613 3.960 -0.245 0.000 0.303 149 G C -1.292 173.438 174.900 -0.282 0.000 1.341 149 G CA -0.959 44.042 45.100 -0.165 0.000 0.784 149 G HN 0.537 nan 8.290 nan 0.000 0.497 150 F N 0.673 120.715 119.950 0.154 0.000 2.588 150 F HA 0.616 4.996 4.527 -0.245 0.000 0.310 150 F C -1.837 173.818 175.800 -0.241 0.000 1.082 150 F CA -1.472 56.450 58.000 -0.130 0.000 0.929 150 F CB 2.469 41.502 39.000 0.055 0.000 1.254 150 F HN 0.299 nan 8.300 nan 0.000 0.455 151 P HA 0.256 nan 4.420 nan 0.000 0.279 151 P C -0.055 177.316 177.300 0.119 0.000 1.282 151 P CA -0.338 62.654 63.100 -0.180 0.000 0.788 151 P CB 0.427 31.868 31.700 -0.433 0.000 1.139 152 G N 0.531 109.454 108.800 0.205 0.000 2.647 152 G HA2 0.199 4.012 3.960 -0.245 0.000 0.234 152 G HA3 0.199 4.012 3.960 -0.245 0.000 0.234 152 G C -2.286 172.815 174.900 0.335 0.000 1.252 152 G CA -0.495 44.741 45.100 0.227 0.000 0.846 152 G HN 0.380 nan 8.290 nan 0.000 0.589 153 P HA 0.064 nan 4.420 nan 0.000 0.269 153 P C 0.118 177.529 177.300 0.185 0.000 1.217 153 P CA -0.113 63.002 63.100 0.026 0.000 0.783 153 P CB 0.430 32.076 31.700 -0.089 0.000 0.898 154 Q N 0.140 120.014 119.800 0.123 0.000 2.386 154 Q HA 0.318 4.511 4.340 -0.245 0.000 0.282 154 Q C 1.071 177.102 176.000 0.052 0.000 1.050 154 Q CA 1.252 57.212 55.803 0.261 0.000 0.918 154 Q CB -0.007 28.836 28.738 0.175 0.000 1.266 154 Q HN 0.808 nan 8.270 nan 0.000 0.423 155 G N 1.667 110.466 108.800 -0.003 0.000 4.142 155 G HA2 -0.123 3.690 3.960 -0.245 0.000 0.131 155 G HA3 -0.123 3.690 3.960 -0.245 0.000 0.131 155 G C -1.848 172.949 174.900 -0.172 0.000 2.153 155 G CA -0.122 44.920 45.100 -0.096 0.000 0.993 155 G HN 0.598 nan 8.290 nan 0.000 0.294 156 P HA 0.258 nan 4.420 nan 0.000 0.249 156 P C 0.639 177.710 177.300 -0.383 0.000 1.229 156 P CA 0.568 63.422 63.100 -0.410 0.000 0.788 156 P CB -0.166 31.244 31.700 -0.484 0.000 1.072 157 Y N -1.833 118.464 120.300 -0.004 0.000 2.347 157 Y HA 0.053 4.457 4.550 -0.245 0.000 0.294 157 Y C 1.322 177.154 175.900 -0.114 0.000 1.117 157 Y CA -0.556 57.494 58.100 -0.084 0.000 1.184 157 Y CB -0.849 37.576 38.460 -0.059 0.000 1.047 157 Y HN -0.182 nan 8.280 nan 0.000 0.546 158 Y N 1.186 121.476 120.300 -0.016 0.000 2.729 158 Y HA -0.015 4.389 4.550 -0.245 0.000 0.331 158 Y C 0.835 176.681 175.900 -0.089 0.000 1.208 158 Y CA -0.687 57.371 58.100 -0.071 0.000 1.521 158 Y CB -0.067 38.373 38.460 -0.033 0.000 1.233 158 Y HN 0.362 nan 8.280 nan 0.000 0.539 159 C N 4.245 123.132 119.300 -0.689 0.000 4.185 159 C HA -0.217 4.096 4.460 -0.245 0.000 0.297 159 C C 1.280 176.137 174.990 -0.222 0.000 1.463 159 C CA 0.590 59.323 59.018 -0.475 0.000 2.032 159 C CB -2.479 24.933 27.740 -0.546 0.000 1.282 159 C HN 1.223 nan 8.230 nan 0.000 0.770 160 G N -0.426 108.262 108.800 -0.187 0.000 2.580 160 G HA2 0.691 4.504 3.960 -0.245 0.000 0.278 160 G HA3 0.691 4.504 3.960 -0.245 0.000 0.278 160 G C -0.477 174.381 174.900 -0.070 0.000 1.212 160 G CA -0.112 44.921 45.100 -0.111 0.000 0.939 160 G HN 1.106 nan 8.290 nan 0.000 0.513 161 I N -3.100 117.441 120.570 -0.047 0.000 2.828 161 I HA 0.920 4.944 4.170 -0.245 0.000 0.302 161 I C 0.085 176.185 176.117 -0.028 0.000 1.101 161 I CA -0.821 60.470 61.300 -0.015 0.000 1.031 161 I CB 2.362 40.363 38.000 0.003 0.000 1.231 161 I HN 1.345 nan 8.210 nan 0.000 0.427 162 G N 2.237 111.029 108.800 -0.012 0.000 2.592 162 G HA2 0.304 4.117 3.960 -0.245 0.000 0.685 162 G HA3 0.304 4.117 3.960 -0.245 0.000 0.685 162 G C 0.046 174.936 174.900 -0.017 0.000 1.278 162 G CA -0.247 44.848 45.100 -0.009 0.000 0.822 162 G HN 1.372 nan 8.290 nan 0.000 0.652 163 A N 0.229 123.066 122.820 0.029 0.000 1.972 163 A HA 0.118 4.291 4.320 -0.245 0.000 0.219 163 A C 2.009 179.663 177.584 0.117 0.000 1.169 163 A CA 2.420 54.504 52.037 0.078 0.000 0.635 163 A CB -0.358 18.704 19.000 0.104 0.000 0.810 163 A HN 1.192 nan 8.150 nan 0.000 0.446 164 E N 0.362 120.616 120.200 0.090 0.000 2.435 164 E HA -0.002 4.201 4.350 -0.245 0.000 0.195 164 E C 1.369 177.989 176.600 0.034 0.000 1.029 164 E CA 1.101 57.604 56.400 0.171 0.000 0.865 164 E CB -0.128 29.666 29.700 0.156 0.000 0.833 164 E HN 0.688 nan 8.360 nan 0.000 0.510 165 K N -0.249 120.036 120.400 -0.192 0.000 2.387 165 K HA 0.223 4.396 4.320 -0.245 0.000 0.197 165 K C 0.406 176.675 176.600 -0.553 0.000 1.127 165 K CA 0.303 56.478 56.287 -0.186 0.000 0.950 165 K CB 0.796 33.231 32.500 -0.109 0.000 1.017 165 K HN -0.019 nan 8.250 nan 0.000 0.519 166 S N 1.093 116.415 115.700 -0.630 0.000 2.640 166 S HA 0.507 4.830 4.470 -0.245 0.000 0.320 166 S C -1.417 173.023 174.600 -0.265 0.000 1.097 166 S CA -0.799 57.179 58.200 -0.370 0.000 1.092 166 S CB 0.186 63.369 63.200 -0.027 0.000 0.988 166 S HN 0.052 nan 8.310 nan 0.000 0.470 167 F N 2.837 123.012 119.950 0.375 0.000 2.403 167 F HA 0.643 5.022 4.527 -0.245 0.000 0.355 167 F C 1.195 177.229 175.800 0.389 0.000 1.119 167 F CA -0.710 57.472 58.000 0.303 0.000 1.007 167 F CB 1.482 40.600 39.000 0.196 0.000 1.194 167 F HN 0.819 nan 8.300 nan 0.000 0.443 168 G N 2.196 111.189 108.800 0.321 0.000 2.140 168 G HA2 -0.284 3.530 3.960 -0.245 0.000 0.211 168 G HA3 -0.284 3.530 3.960 -0.245 0.000 0.211 168 G C 1.308 176.041 174.900 -0.279 0.000 1.013 168 G CA 0.217 45.344 45.100 0.045 0.000 0.705 168 G HN 0.678 nan 8.290 nan 0.000 0.508 169 R N 0.037 120.419 120.500 -0.196 0.000 2.081 169 R HA -0.093 4.100 4.340 -0.245 0.000 0.235 169 R C 2.150 178.301 176.300 -0.248 0.000 1.131 169 R CA 1.885 57.761 56.100 -0.374 0.000 0.960 169 R CB -0.324 29.937 30.300 -0.065 0.000 0.856 169 R HN 0.369 nan 8.270 nan 0.000 0.436 170 D N 0.514 120.841 120.400 -0.122 0.000 2.370 170 D HA -0.262 4.231 4.640 -0.245 0.000 0.190 170 D C 1.725 177.962 176.300 -0.105 0.000 1.019 170 D CA 2.039 55.989 54.000 -0.084 0.000 0.869 170 D CB -0.232 40.538 40.800 -0.050 0.000 0.944 170 D HN 0.317 nan 8.370 nan 0.000 0.456 171 I N -0.398 120.079 120.570 -0.154 0.000 2.233 171 I HA -0.200 3.823 4.170 -0.245 0.000 0.243 171 I C 2.421 178.459 176.117 -0.132 0.000 1.093 171 I CA 0.420 61.642 61.300 -0.130 0.000 1.380 171 I CB -0.057 37.855 38.000 -0.146 0.000 1.067 171 I HN -0.069 nan 8.210 nan 0.000 0.413 172 V N 0.664 120.409 119.914 -0.283 0.000 2.295 172 V HA -0.302 3.671 4.120 -0.245 0.000 0.246 172 V C 2.066 178.148 176.094 -0.021 0.000 1.049 172 V CA 2.015 64.180 62.300 -0.226 0.000 1.024 172 V CB -0.630 30.834 31.823 -0.599 0.000 0.648 172 V HN 0.393 nan 8.190 nan 0.000 0.447 173 D N 0.192 120.566 120.400 -0.044 0.000 2.144 173 D HA -0.112 4.381 4.640 -0.245 0.000 0.199 173 D C 2.206 178.536 176.300 0.050 0.000 0.984 173 D CA 1.596 55.629 54.000 0.055 0.000 0.834 173 D CB -0.275 40.531 40.800 0.011 0.000 0.955 173 D HN 0.437 nan 8.370 nan 0.000 0.465 174 A N 0.443 123.270 122.820 0.012 0.000 1.877 174 A HA -0.225 3.948 4.320 -0.245 0.000 0.216 174 A C 2.110 179.707 177.584 0.020 0.000 1.186 174 A CA 1.643 53.680 52.037 -0.001 0.000 0.620 174 A CB -0.912 18.087 19.000 -0.001 0.000 0.822 174 A HN 0.384 nan 8.150 nan 0.000 0.443 175 H N -2.194 116.844 119.070 -0.053 0.000 2.353 175 H HA -0.197 4.212 4.556 -0.245 0.000 0.300 175 H C 1.943 177.246 175.328 -0.042 0.000 1.090 175 H CA 2.018 58.012 56.048 -0.090 0.000 1.327 175 H CB -0.394 29.276 29.762 -0.153 0.000 1.383 175 H HN 0.680 nan 8.280 nan 0.000 0.508 176 Y N 1.623 121.845 120.300 -0.131 0.000 2.053 176 Y HA -0.281 4.121 4.550 -0.246 0.000 0.277 176 Y C 2.760 178.551 175.900 -0.181 0.000 1.159 176 Y CA 1.600 59.608 58.100 -0.154 0.000 1.125 176 Y CB 0.090 38.528 38.460 -0.035 0.000 0.969 176 Y HN 0.183 nan 8.280 nan 0.000 0.492 177 K N -0.026 120.372 120.400 -0.004 0.000 2.057 177 K HA -0.199 3.974 4.320 -0.245 0.000 0.207 177 K C 2.275 178.816 176.600 -0.099 0.000 1.049 177 K CA 0.988 57.215 56.287 -0.100 0.000 0.931 177 K CB -0.395 32.035 32.500 -0.118 0.000 0.714 177 K HN 0.387 nan 8.250 nan 0.000 0.440 178 A N 1.287 124.010 122.820 -0.162 0.000 1.908 178 A HA -0.223 3.950 4.320 -0.245 0.000 0.218 178 A C 2.495 179.965 177.584 -0.190 0.000 1.181 178 A CA 1.703 53.600 52.037 -0.233 0.000 0.627 178 A CB -1.061 17.757 19.000 -0.304 0.000 0.818 178 A HN 0.415 nan 8.150 nan 0.000 0.445 179 C N -0.976 118.152 119.300 -0.286 0.000 2.453 179 C HA -0.022 4.291 4.460 -0.245 0.000 0.277 179 C C 2.657 177.585 174.990 -0.104 0.000 1.262 179 C CA 0.926 59.772 59.018 -0.287 0.000 1.718 179 C CB -1.493 25.947 27.740 -0.500 0.000 2.031 179 C HN 0.640 nan 8.230 nan 0.000 0.480 180 L N -0.365 120.838 121.223 -0.033 0.000 1.990 180 L HA -0.241 3.952 4.340 -0.245 0.000 0.213 180 L C 2.521 179.406 176.870 0.023 0.000 1.072 180 L CA 2.261 57.103 54.840 0.004 0.000 0.755 180 L CB -1.007 41.042 42.059 -0.016 0.000 0.889 180 L HN 0.433 nan 8.230 nan 0.000 0.432 181 Y N 0.659 120.900 120.300 -0.098 0.000 2.193 181 Y HA -0.319 4.083 4.550 -0.247 0.000 0.285 181 Y C 2.402 178.269 175.900 -0.055 0.000 1.166 181 Y CA 1.496 59.545 58.100 -0.084 0.000 1.181 181 Y CB -0.167 38.225 38.460 -0.113 0.000 0.976 181 Y HN 0.141 nan 8.280 nan 0.000 0.520 182 A N -0.204 122.674 122.820 0.096 0.000 2.015 182 A HA 0.166 4.340 4.320 -0.245 0.000 0.219 182 A C 1.950 179.605 177.584 0.119 0.000 1.163 182 A CA 1.329 53.414 52.037 0.078 0.000 0.646 182 A CB -1.255 17.763 19.000 0.031 0.000 0.806 182 A HN 1.090 nan 8.150 nan 0.000 0.448 183 G N -1.557 107.286 108.800 0.072 0.000 2.131 183 G HA2 -0.133 3.680 3.960 -0.245 0.000 0.201 183 G HA3 -0.133 3.680 3.960 -0.245 0.000 0.201 183 G C -0.063 174.957 174.900 0.201 0.000 1.000 183 G CA -0.015 45.153 45.100 0.114 0.000 0.680 183 G HN 0.310 nan 8.290 nan 0.000 0.514 184 I N 0.725 121.352 120.570 0.095 0.000 2.472 184 I HA 0.195 4.219 4.170 -0.245 0.000 0.290 184 I C 0.623 176.755 176.117 0.025 0.000 1.016 184 I CA -0.629 60.691 61.300 0.032 0.000 1.348 184 I CB 1.245 39.153 38.000 -0.154 0.000 1.417 184 I HN 0.138 nan 8.210 nan 0.000 0.521 185 N N 6.271 124.991 118.700 0.032 0.000 2.968 185 N HA 0.173 4.766 4.740 -0.245 0.000 0.271 185 N C -0.558 174.960 175.510 0.014 0.000 1.174 185 N CA -0.093 52.963 53.050 0.010 0.000 1.096 185 N CB -0.144 38.331 38.487 -0.020 0.000 1.403 185 N HN 0.558 nan 8.380 nan 0.000 0.522 186 I N 1.725 122.315 120.570 0.033 0.000 2.325 186 I HA 0.159 4.183 4.170 -0.245 0.000 0.291 186 I C 0.788 176.954 176.117 0.082 0.000 1.019 186 I CA -0.127 61.201 61.300 0.047 0.000 1.302 186 I CB 0.787 38.787 38.000 -0.001 0.000 1.401 186 I HN 0.419 nan 8.210 nan 0.000 0.485 187 S N 4.967 120.698 115.700 0.050 0.000 2.524 187 S HA 0.543 4.866 4.470 -0.245 0.000 0.216 187 S C 0.662 175.302 174.600 0.066 0.000 0.987 187 S CA 0.114 58.347 58.200 0.056 0.000 0.909 187 S CB 0.177 63.386 63.200 0.016 0.000 0.781 187 S HN 0.995 nan 8.310 nan 0.000 0.521 188 G N 1.012 109.791 108.800 -0.034 0.000 2.337 188 G HA2 0.419 4.233 3.960 -0.245 0.000 0.298 188 G HA3 0.419 4.233 3.960 -0.245 0.000 0.298 188 G C -1.833 172.931 174.900 -0.226 0.000 1.335 188 G CA -0.551 44.475 45.100 -0.124 0.000 0.875 188 G HN 0.770 nan 8.290 nan 0.000 0.579 189 I N -1.955 118.522 120.570 -0.156 0.000 2.913 189 I HA 0.894 4.917 4.170 -0.245 0.000 0.302 189 I C -1.193 174.966 176.117 0.070 0.000 1.246 189 I CA -1.336 59.945 61.300 -0.032 0.000 1.010 189 I CB 2.637 40.595 38.000 -0.071 0.000 1.259 189 I HN 0.949 nan 8.210 nan 0.000 0.434 190 N N 1.632 120.404 118.700 0.121 0.000 2.484 190 N HA 0.617 5.210 4.740 -0.245 0.000 0.269 190 N C -0.726 174.828 175.510 0.073 0.000 1.237 190 N CA -0.911 52.172 53.050 0.056 0.000 0.838 190 N CB 1.812 40.246 38.487 -0.088 0.000 1.593 190 N HN 0.939 nan 8.380 nan 0.000 0.485 191 G N 0.255 108.941 108.800 -0.190 0.000 2.378 191 G HA2 0.244 4.058 3.960 -0.245 0.000 0.255 191 G HA3 0.244 4.058 3.960 -0.245 0.000 0.255 191 G C -0.259 174.299 174.900 -0.570 0.000 1.270 191 G CA -0.224 44.362 45.100 -0.857 0.000 0.876 191 G HN 0.525 nan 8.290 nan 0.000 0.521 192 E N 0.937 120.831 120.200 -0.509 0.000 2.602 192 E HA 0.173 4.376 4.350 -0.245 0.000 0.255 192 E C 1.685 178.281 176.600 -0.007 0.000 1.268 192 E CA -0.725 55.588 56.400 -0.146 0.000 1.007 192 E CB 1.368 30.993 29.700 -0.125 0.000 1.208 192 E HN 0.130 nan 8.360 nan 0.000 0.584 193 V N 0.513 120.513 119.914 0.142 0.000 2.379 193 V HA -0.120 3.853 4.120 -0.245 0.000 0.245 193 V C 1.567 177.795 176.094 0.222 0.000 1.044 193 V CA 1.170 63.592 62.300 0.204 0.000 1.036 193 V CB -0.221 31.684 31.823 0.138 0.000 0.664 193 V HN 0.540 nan 8.190 nan 0.000 0.453 194 M N 3.014 122.697 119.600 0.138 0.000 2.188 194 M HA 0.264 4.597 4.480 -0.245 0.000 0.354 194 M C -2.399 173.889 176.300 -0.019 0.000 1.342 194 M CA -1.752 53.647 55.300 0.166 0.000 1.117 194 M CB 1.263 33.956 32.600 0.154 0.000 1.670 194 M HN -0.013 nan 8.290 nan 0.000 0.466 195 P HA 0.085 nan 4.420 nan 0.000 0.264 195 P C 0.444 177.819 177.300 0.124 0.000 1.193 195 P CA 0.995 63.925 63.100 -0.284 0.000 0.763 195 P CB 0.493 31.785 31.700 -0.680 0.000 0.810 196 G N 1.428 110.306 108.800 0.130 0.000 2.176 196 G HA2 -0.240 3.574 3.960 -0.245 0.000 0.253 196 G HA3 -0.240 3.574 3.960 -0.245 0.000 0.253 196 G C 0.023 174.925 174.900 0.004 0.000 0.979 196 G CA -0.054 45.140 45.100 0.157 0.000 0.641 196 G HN 0.698 nan 8.290 nan 0.000 0.530 197 Q N -0.752 118.918 119.800 -0.217 0.000 2.274 197 Q HA 0.642 4.836 4.340 -0.245 0.000 0.260 197 Q C -0.796 174.875 176.000 -0.547 0.000 0.974 197 Q CA -0.966 54.665 55.803 -0.287 0.000 0.876 197 Q CB 1.126 29.733 28.738 -0.218 0.000 1.297 197 Q HN 0.331 nan 8.270 nan 0.000 0.446 198 W N 1.037 121.997 121.300 -0.567 0.000 3.038 198 W HA 0.471 4.985 4.660 -0.244 0.000 0.347 198 W C -0.894 175.256 176.519 -0.615 0.000 1.219 198 W CA -0.536 56.486 57.345 -0.538 0.000 1.142 198 W CB 1.635 30.802 29.460 -0.488 0.000 1.484 198 W HN 0.562 nan 8.180 nan 0.000 0.586 199 E N 1.229 121.458 120.200 0.048 0.000 2.343 199 E HA 0.545 4.748 4.350 -0.245 0.000 0.278 199 E C -1.724 175.005 176.600 0.216 0.000 0.910 199 E CA -0.706 55.709 56.400 0.025 0.000 0.757 199 E CB 1.855 31.529 29.700 -0.044 0.000 1.218 199 E HN 0.284 nan 8.360 nan 0.000 0.435 200 F N 0.485 120.528 119.950 0.155 0.000 2.603 200 F HA 0.645 5.025 4.527 -0.244 0.000 0.317 200 F C -1.187 174.617 175.800 0.008 0.000 1.066 200 F CA -0.956 57.074 58.000 0.049 0.000 0.941 200 F CB 1.361 40.410 39.000 0.081 0.000 1.291 200 F HN 0.218 nan 8.300 nan 0.000 0.472 201 Q N 1.442 121.354 119.800 0.186 0.000 2.331 201 Q HA 0.601 4.794 4.340 -0.245 0.000 0.267 201 Q C -1.214 174.881 176.000 0.158 0.000 1.006 201 Q CA -0.860 54.990 55.803 0.079 0.000 0.818 201 Q CB 2.469 31.222 28.738 0.024 0.000 1.276 201 Q HN 0.657 nan 8.270 nan 0.000 0.450 202 V N 3.039 123.028 119.914 0.124 0.000 2.339 202 V HA 0.426 4.399 4.120 -0.245 0.000 0.261 202 V C 0.837 176.939 176.094 0.014 0.000 1.058 202 V CA -0.338 62.016 62.300 0.090 0.000 0.897 202 V CB 0.385 32.262 31.823 0.090 0.000 1.052 202 V HN 0.879 nan 8.190 nan 0.000 0.480 203 G N 6.702 115.497 108.800 -0.009 0.000 2.712 203 G HA2 0.272 4.085 3.960 -0.245 0.000 0.258 203 G HA3 0.272 4.085 3.960 -0.245 0.000 0.258 203 G C -2.574 172.248 174.900 -0.130 0.000 1.241 203 G CA -1.012 44.049 45.100 -0.065 0.000 0.923 203 G HN 0.565 nan 8.290 nan 0.000 0.548 204 P HA 0.207 nan 4.420 nan 0.000 0.265 204 P C -0.615 176.426 177.300 -0.431 0.000 1.222 204 P CA 0.316 63.191 63.100 -0.376 0.000 0.767 204 P CB 0.939 32.240 31.700 -0.664 0.000 0.801 205 S N 1.701 117.254 115.700 -0.245 0.000 2.526 205 S HA 0.490 4.813 4.470 -0.245 0.000 0.293 205 S C -0.374 174.202 174.600 -0.041 0.000 1.092 205 S CA -0.795 57.314 58.200 -0.151 0.000 0.980 205 S CB 1.603 64.785 63.200 -0.030 0.000 1.048 205 S HN 0.361 nan 8.310 nan 0.000 0.483 206 V N 1.993 121.890 119.914 -0.028 0.000 2.465 206 V HA 0.843 4.816 4.120 -0.245 0.000 0.279 206 V C 0.894 177.000 176.094 0.020 0.000 1.045 206 V CA 0.745 63.104 62.300 0.099 0.000 0.938 206 V CB 0.047 31.963 31.823 0.155 0.000 0.986 206 V HN 1.263 nan 8.190 nan 0.000 0.467 207 G N 4.978 113.770 108.800 -0.013 0.000 2.672 207 G HA2 -0.390 3.423 3.960 -0.245 0.000 0.324 207 G HA3 -0.390 3.423 3.960 -0.245 0.000 0.324 207 G C 0.661 174.987 174.900 -0.956 0.000 1.286 207 G CA 1.046 45.688 45.100 -0.763 0.000 1.004 207 G HN 1.374 nan 8.290 nan 0.000 0.548 208 I N 2.325 122.452 120.570 -0.739 0.000 2.567 208 I HA -0.046 3.977 4.170 -0.245 0.000 0.257 208 I C 2.952 179.063 176.117 -0.011 0.000 1.184 208 I CA 2.484 63.628 61.300 -0.260 0.000 1.451 208 I CB -0.335 37.663 38.000 -0.002 0.000 1.089 208 I HN 0.740 nan 8.210 nan 0.000 0.441 209 S N -1.895 113.792 115.700 -0.022 0.000 2.522 209 S HA -0.078 4.246 4.470 -0.245 0.000 0.227 209 S C 2.108 176.759 174.600 0.085 0.000 0.986 209 S CA 0.906 59.151 58.200 0.075 0.000 0.929 209 S CB -0.599 62.632 63.200 0.052 0.000 0.769 209 S HN 0.464 nan 8.310 nan 0.000 0.529 210 S N 1.788 117.502 115.700 0.023 0.000 2.338 210 S HA 0.053 4.376 4.470 -0.245 0.000 0.218 210 S C 2.119 176.706 174.600 -0.023 0.000 1.032 210 S CA 1.469 59.673 58.200 0.007 0.000 0.999 210 S CB -1.362 61.840 63.200 0.002 0.000 0.905 210 S HN 0.701 nan 8.310 nan 0.000 0.439 211 G N 1.115 109.914 108.800 -0.003 0.000 2.476 211 G HA2 -0.238 3.575 3.960 -0.245 0.000 0.218 211 G HA3 -0.238 3.575 3.960 -0.245 0.000 0.218 211 G C 1.203 176.100 174.900 -0.004 0.000 1.164 211 G CA 1.281 46.315 45.100 -0.110 0.000 0.768 211 G HN 0.529 nan 8.290 nan 0.000 0.560 212 D N 0.150 120.736 120.400 0.311 0.000 2.117 212 D HA -0.073 4.421 4.640 -0.245 0.000 0.197 212 D C 2.651 179.090 176.300 0.232 0.000 0.987 212 D CA 0.924 55.150 54.000 0.376 0.000 0.829 212 D CB -0.255 40.784 40.800 0.399 0.000 0.961 212 D HN 0.397 nan 8.370 nan 0.000 0.460 213 Q N -0.171 119.720 119.800 0.152 0.000 2.172 213 Q HA -0.049 4.144 4.340 -0.245 0.000 0.200 213 Q C 2.267 178.231 176.000 -0.059 0.000 0.964 213 Q CA 0.493 56.309 55.803 0.023 0.000 0.855 213 Q CB 0.257 29.035 28.738 0.065 0.000 0.918 213 Q HN 0.122 nan 8.270 nan 0.000 0.444 214 V N -0.660 119.206 119.914 -0.081 0.000 2.323 214 V HA -0.231 3.742 4.120 -0.245 0.000 0.244 214 V C 1.542 177.521 176.094 -0.191 0.000 1.041 214 V CA 1.649 63.857 62.300 -0.154 0.000 1.025 214 V CB -0.536 31.098 31.823 -0.316 0.000 0.656 214 V HN 0.503 nan 8.190 nan 0.000 0.451 215 W N -0.392 120.803 121.300 -0.176 0.000 2.325 215 W HA -0.191 4.324 4.660 -0.241 0.000 0.299 215 W C 2.361 178.832 176.519 -0.080 0.000 1.215 215 W CA 1.280 58.533 57.345 -0.153 0.000 1.244 215 W CB -0.511 28.848 29.460 -0.168 0.000 1.140 215 W HN 0.034 nan 8.180 nan 0.000 0.523 216 V N -0.052 119.914 119.914 0.088 0.000 2.591 216 V HA -0.167 3.807 4.120 -0.245 0.000 0.249 216 V C 2.249 178.326 176.094 -0.029 0.000 1.053 216 V CA 1.612 63.884 62.300 -0.047 0.000 1.068 216 V CB -1.192 30.380 31.823 -0.418 0.000 0.689 216 V HN 0.212 nan 8.190 nan 0.000 0.462 217 A N 0.161 122.936 122.820 -0.075 0.000 1.972 217 A HA -0.217 3.956 4.320 -0.245 0.000 0.219 217 A C 2.374 180.016 177.584 0.096 0.000 1.169 217 A CA 1.721 53.718 52.037 -0.067 0.000 0.635 217 A CB -0.408 18.535 19.000 -0.094 0.000 0.810 217 A HN 0.503 nan 8.150 nan 0.000 0.446 218 R N -2.356 118.214 120.500 0.116 0.000 2.062 218 R HA -0.088 4.105 4.340 -0.245 0.000 0.229 218 R C 2.157 178.554 176.300 0.162 0.000 1.128 218 R CA 1.495 57.662 56.100 0.112 0.000 0.960 218 R CB -0.536 29.730 30.300 -0.058 0.000 0.855 218 R HN 0.671 nan 8.270 nan 0.000 0.432 219 Y N 1.545 121.893 120.300 0.080 0.000 2.114 219 Y HA -0.259 4.147 4.550 -0.240 0.000 0.282 219 Y C 1.983 177.939 175.900 0.092 0.000 1.165 219 Y CA 1.689 59.831 58.100 0.070 0.000 1.148 219 Y CB -0.180 38.318 38.460 0.064 0.000 0.972 219 Y HN -0.033 nan 8.280 nan 0.000 0.504 220 I N -0.767 119.987 120.570 0.307 0.000 2.286 220 I HA -0.283 3.740 4.170 -0.245 0.000 0.248 220 I C 2.274 178.532 176.117 0.234 0.000 1.115 220 I CA 1.089 62.592 61.300 0.338 0.000 1.392 220 I CB -0.390 37.732 38.000 0.203 0.000 1.065 220 I HN 0.323 nan 8.210 nan 0.000 0.418 221 L N 0.929 122.214 121.223 0.103 0.000 1.994 221 L HA -0.237 3.956 4.340 -0.245 0.000 0.208 221 L C 2.418 179.195 176.870 -0.156 0.000 1.071 221 L CA 1.999 56.732 54.840 -0.177 0.000 0.745 221 L CB -0.617 41.151 42.059 -0.486 0.000 0.892 221 L HN 0.193 nan 8.230 nan 0.000 0.431 222 E N -1.223 118.894 120.200 -0.139 0.000 2.204 222 E HA -0.185 4.018 4.350 -0.245 0.000 0.194 222 E C 2.130 178.575 176.600 -0.258 0.000 0.989 222 E CA 0.451 56.745 56.400 -0.177 0.000 0.824 222 E CB 0.074 29.701 29.700 -0.122 0.000 0.756 222 E HN 0.355 nan 8.360 nan 0.000 0.477 223 R N 0.041 120.331 120.500 -0.349 0.000 2.148 223 R HA -0.037 4.156 4.340 -0.245 0.000 0.223 223 R C 2.232 178.345 176.300 -0.312 0.000 1.088 223 R CA 0.676 56.485 56.100 -0.486 0.000 0.985 223 R CB -0.210 29.571 30.300 -0.864 0.000 0.880 223 R HN 0.353 nan 8.270 nan 0.000 0.451 224 I N 0.689 121.193 120.570 -0.110 0.000 2.286 224 I HA -0.215 3.809 4.170 -0.245 0.000 0.245 224 I C 2.402 178.469 176.117 -0.083 0.000 1.104 224 I CA 1.569 62.859 61.300 -0.018 0.000 1.397 224 I CB -0.477 37.573 38.000 0.083 0.000 1.072 224 I HN 0.221 nan 8.210 nan 0.000 0.417 225 T N -1.631 112.852 114.554 -0.119 0.000 2.746 225 T HA -0.261 3.942 4.350 -0.245 0.000 0.267 225 T C 1.706 176.334 174.700 -0.120 0.000 1.039 225 T CA 1.499 63.528 62.100 -0.119 0.000 1.142 225 T CB -0.494 68.289 68.868 -0.141 0.000 0.866 225 T HN 0.419 nan 8.240 nan 0.000 0.444 226 E N 0.947 121.056 120.200 -0.152 0.000 2.085 226 E HA -0.134 4.069 4.350 -0.245 0.000 0.194 226 E C 2.179 178.704 176.600 -0.126 0.000 0.994 226 E CA 1.306 57.616 56.400 -0.150 0.000 0.801 226 E CB -0.348 29.233 29.700 -0.198 0.000 0.743 226 E HN 0.648 nan 8.360 nan 0.000 0.453 227 I N 0.795 121.288 120.570 -0.129 0.000 2.226 227 I HA -0.233 3.790 4.170 -0.245 0.000 0.245 227 I C 2.339 178.417 176.117 -0.065 0.000 1.100 227 I CA 1.092 62.338 61.300 -0.091 0.000 1.374 227 I CB -0.194 37.766 38.000 -0.066 0.000 1.057 227 I HN 0.157 nan 8.210 nan 0.000 0.413 228 A N 0.296 123.078 122.820 -0.064 0.000 2.235 228 A HA 0.241 4.415 4.320 -0.245 0.000 0.208 228 A C 1.805 179.358 177.584 -0.052 0.000 1.172 228 A CA 0.738 52.745 52.037 -0.050 0.000 0.786 228 A CB -0.775 18.196 19.000 -0.049 0.000 0.804 228 A HN 0.576 nan 8.150 nan 0.000 0.479 229 G N -1.269 107.493 108.800 -0.063 0.000 2.221 229 G HA2 -0.153 3.660 3.960 -0.245 0.000 0.265 229 G HA3 -0.153 3.660 3.960 -0.245 0.000 0.265 229 G C 0.027 174.889 174.900 -0.063 0.000 1.041 229 G CA 0.427 45.491 45.100 -0.061 0.000 0.807 229 G HN 0.832 nan 8.290 nan 0.000 0.502 230 V N -0.792 119.078 119.914 -0.073 0.000 2.960 230 V HA 0.742 4.715 4.120 -0.245 0.000 0.315 230 V C 0.427 176.463 176.094 -0.095 0.000 1.087 230 V CA -0.852 61.402 62.300 -0.077 0.000 0.982 230 V CB 2.290 34.073 31.823 -0.067 0.000 1.039 230 V HN 0.232 nan 8.190 nan 0.000 0.437 231 V N 3.198 123.050 119.914 -0.104 0.000 2.630 231 V HA 0.572 4.545 4.120 -0.245 0.000 0.305 231 V C -0.484 175.520 176.094 -0.151 0.000 1.046 231 V CA -0.552 61.675 62.300 -0.122 0.000 0.934 231 V CB 2.067 33.824 31.823 -0.111 0.000 1.003 231 V HN 0.669 nan 8.190 nan 0.000 0.451 232 V N 1.409 121.205 119.914 -0.196 0.000 2.513 232 V HA 0.751 4.725 4.120 -0.245 0.000 0.299 232 V C -0.002 175.865 176.094 -0.378 0.000 1.035 232 V CA -0.509 61.610 62.300 -0.301 0.000 0.889 232 V CB 1.364 32.906 31.823 -0.468 0.000 0.988 232 V HN 0.932 nan 8.190 nan 0.000 0.440 233 T N 0.567 114.885 114.554 -0.393 0.000 2.888 233 T HA 0.690 4.893 4.350 -0.245 0.000 0.284 233 T C -0.277 174.095 174.700 -0.545 0.000 1.017 233 T CA -0.301 61.581 62.100 -0.362 0.000 1.022 233 T CB 1.645 70.401 68.868 -0.186 0.000 1.013 233 T HN 0.397 nan 8.240 nan 0.000 0.465 234 F N 0.013 119.956 119.950 -0.011 0.000 2.684 234 F HA 0.284 4.664 4.527 -0.245 0.000 0.298 234 F C 0.908 176.693 175.800 -0.024 0.000 1.120 234 F CA -1.012 56.978 58.000 -0.016 0.000 1.332 234 F CB 0.114 39.091 39.000 -0.038 0.000 0.986 234 F HN 0.583 nan 8.300 nan 0.000 0.524 235 D N 2.200 122.636 120.400 0.060 0.000 2.425 235 D HA 0.051 4.544 4.640 -0.245 0.000 0.247 235 D C -1.412 174.904 176.300 0.027 0.000 1.147 235 D CA -1.568 52.456 54.000 0.040 0.000 0.879 235 D CB 1.173 41.972 40.800 -0.001 0.000 1.179 235 D HN -0.072 nan 8.370 nan 0.000 0.456 236 P HA -0.059 nan 4.420 nan 0.000 0.226 236 P C -0.234 177.082 177.300 0.027 0.000 1.153 236 P CA 0.909 64.031 63.100 0.037 0.000 0.777 236 P CB 0.213 31.943 31.700 0.050 0.000 0.794 237 K N -0.061 120.350 120.400 0.018 0.000 3.088 237 K HA 0.231 4.404 4.320 -0.245 0.000 0.193 237 K C -2.147 174.449 176.600 -0.007 0.000 1.176 237 K CA -1.410 54.887 56.287 0.016 0.000 0.907 237 K CB 0.511 33.038 32.500 0.045 0.000 1.139 237 K HN -0.201 nan 8.250 nan 0.000 0.597 238 P HA -0.048 nan 4.420 nan 0.000 0.221 238 P C -0.026 177.206 177.300 -0.112 0.000 1.150 238 P CA 0.627 63.663 63.100 -0.108 0.000 0.800 238 P CB 0.345 31.924 31.700 -0.201 0.000 0.787 239 I N 0.679 121.198 120.570 -0.085 0.000 2.447 239 I HA 0.369 4.392 4.170 -0.245 0.000 0.287 239 I C -2.631 173.584 176.117 0.163 0.000 1.023 239 I CA -3.661 57.629 61.300 -0.016 0.000 1.083 239 I CB 1.286 39.169 38.000 -0.195 0.000 1.245 239 I HN -0.235 nan 8.210 nan 0.000 0.434 240 P HA 0.534 nan 4.420 nan 0.000 0.274 240 P C 0.413 177.883 177.300 0.284 0.000 1.237 240 P CA 0.393 63.613 63.100 0.201 0.000 0.793 240 P CB 0.913 32.717 31.700 0.173 0.000 0.977 241 G N 1.074 109.987 108.800 0.188 0.000 2.451 241 G HA2 -0.165 3.648 3.960 -0.245 0.000 0.208 241 G HA3 -0.165 3.648 3.960 -0.245 0.000 0.208 241 G C -0.792 174.109 174.900 0.002 0.000 1.248 241 G CA -0.256 44.919 45.100 0.124 0.000 0.989 241 G HN 0.547 nan 8.290 nan 0.000 0.559 242 D N 1.050 121.303 120.400 -0.246 0.000 2.845 242 D HA 0.471 4.964 4.640 -0.245 0.000 0.235 242 D C -0.731 175.025 176.300 -0.908 0.000 1.158 242 D CA 0.058 53.824 54.000 -0.390 0.000 0.990 242 D CB -0.521 40.050 40.800 -0.381 0.000 1.094 242 D HN 0.429 nan 8.370 nan 0.000 0.486 243 W N 0.758 121.867 121.300 -0.320 0.000 2.998 243 W HA 0.342 4.855 4.660 -0.244 0.000 0.335 243 W C 0.052 176.311 176.519 -0.433 0.000 1.110 243 W CA -1.258 55.944 57.345 -0.238 0.000 1.230 243 W CB 0.695 30.157 29.460 0.004 0.000 1.405 243 W HN -0.191 nan 8.180 nan 0.000 0.493 244 N N 1.066 119.743 118.700 -0.039 0.000 2.407 244 N HA 0.266 4.859 4.740 -0.245 0.000 0.250 244 N C 0.579 176.093 175.510 0.006 0.000 1.236 244 N CA 0.717 53.747 53.050 -0.034 0.000 0.879 244 N CB 0.603 39.131 38.487 0.067 0.000 1.088 244 N HN 0.626 nan 8.380 nan 0.000 0.450 245 G N -0.439 108.373 108.800 0.019 0.000 2.510 245 G HA2 0.614 4.427 3.960 -0.245 0.000 0.280 245 G HA3 0.614 4.427 3.960 -0.245 0.000 0.280 245 G C -1.121 173.787 174.900 0.012 0.000 1.386 245 G CA -0.323 44.791 45.100 0.023 0.000 1.047 245 G HN 0.650 nan 8.290 nan 0.000 0.527 246 A N -0.864 121.960 122.820 0.006 0.000 2.332 246 A HA 0.764 4.937 4.320 -0.245 0.000 0.300 246 A C 0.285 177.861 177.584 -0.014 0.000 1.153 246 A CA 0.105 52.129 52.037 -0.021 0.000 0.764 246 A CB 1.140 20.126 19.000 -0.023 0.000 1.174 246 A HN 1.290 nan 8.150 nan 0.000 0.467 247 G N 0.334 109.096 108.800 -0.062 0.000 2.531 247 G HA2 0.643 4.456 3.960 -0.245 0.000 0.313 247 G HA3 0.643 4.456 3.960 -0.245 0.000 0.313 247 G C -0.002 174.796 174.900 -0.170 0.000 1.238 247 G CA -0.041 45.018 45.100 -0.069 0.000 0.994 247 G HN 1.705 nan 8.290 nan 0.000 0.493 248 A N 0.257 122.994 122.820 -0.140 0.000 3.159 248 A HA 0.498 4.672 4.320 -0.245 0.000 0.330 248 A C -0.049 177.483 177.584 -0.087 0.000 1.032 248 A CA -0.580 51.341 52.037 -0.193 0.000 0.841 248 A CB -0.637 18.231 19.000 -0.221 0.000 1.093 248 A HN 0.768 nan 8.150 nan 0.000 0.478 249 H N 0.772 119.800 119.070 -0.070 0.000 3.094 249 H HA 0.107 4.517 4.556 -0.245 0.000 0.320 249 H C 0.037 175.345 175.328 -0.033 0.000 1.000 249 H CA 0.622 56.656 56.048 -0.024 0.000 1.413 249 H CB 0.543 30.320 29.762 0.025 0.000 1.405 249 H HN 0.373 nan 8.280 nan 0.000 0.586 250 T N 5.058 119.681 114.554 0.116 0.000 2.770 250 T HA 0.118 4.321 4.350 -0.245 0.000 0.297 250 T C 0.250 175.027 174.700 0.130 0.000 0.997 250 T CA -0.956 61.199 62.100 0.092 0.000 0.949 250 T CB 0.199 69.093 68.868 0.043 0.000 0.941 250 T HN 0.547 nan 8.240 nan 0.000 0.457 251 N N 2.923 121.694 118.700 0.118 0.000 2.499 251 N HA 0.342 4.936 4.740 -0.245 0.000 0.281 251 N C -1.074 174.492 175.510 0.094 0.000 1.098 251 N CA -0.217 52.876 53.050 0.072 0.000 0.979 251 N CB 1.620 40.067 38.487 -0.067 0.000 1.121 251 N HN 0.661 nan 8.380 nan 0.000 0.466 252 Y N 0.287 120.456 120.300 -0.219 0.000 2.513 252 Y HA 0.365 4.768 4.550 -0.245 0.000 0.340 252 Y C -1.148 174.622 175.900 -0.217 0.000 1.055 252 Y CA -0.611 57.307 58.100 -0.303 0.000 1.020 252 Y CB 1.494 39.699 38.460 -0.425 0.000 1.301 252 Y HN 0.605 nan 8.280 nan 0.000 0.453 253 S N 2.565 117.807 115.700 -0.763 0.000 2.542 253 S HA 0.606 4.929 4.470 -0.245 0.000 0.276 253 S C -1.146 173.011 174.600 -0.738 0.000 1.148 253 S CA -0.431 57.424 58.200 -0.575 0.000 0.886 253 S CB 1.222 64.332 63.200 -0.150 0.000 1.109 253 S HN 0.933 nan 8.310 nan 0.000 0.458 254 T N -0.168 114.053 114.554 -0.554 0.000 2.952 254 T HA 0.575 4.778 4.350 -0.245 0.000 0.286 254 T C 1.015 175.498 174.700 -0.361 0.000 1.024 254 T CA -0.363 61.495 62.100 -0.403 0.000 1.029 254 T CB 1.394 70.133 68.868 -0.214 0.000 1.094 254 T HN 0.708 nan 8.240 nan 0.000 0.515 255 E N 1.477 121.480 120.200 -0.329 0.000 2.095 255 E HA -0.258 3.945 4.350 -0.245 0.000 0.212 255 E C 2.182 178.666 176.600 -0.192 0.000 1.044 255 E CA 2.695 58.926 56.400 -0.281 0.000 0.857 255 E CB -0.803 28.793 29.700 -0.174 0.000 0.764 255 E HN 0.792 nan 8.360 nan 0.000 0.462 256 S N -0.931 114.694 115.700 -0.126 0.000 2.447 256 S HA -0.110 4.214 4.470 -0.245 0.000 0.233 256 S C 2.065 176.628 174.600 -0.062 0.000 1.006 256 S CA 1.256 59.411 58.200 -0.075 0.000 0.957 256 S CB -0.266 62.910 63.200 -0.040 0.000 0.773 256 S HN 0.262 nan 8.310 nan 0.000 0.507 257 M N 1.345 120.894 119.600 -0.085 0.000 2.349 257 M HA 0.086 4.419 4.480 -0.245 0.000 0.266 257 M C 2.072 178.346 176.300 -0.043 0.000 1.076 257 M CA 0.924 56.203 55.300 -0.035 0.000 1.126 257 M CB -0.099 32.491 32.600 -0.015 0.000 1.392 257 M HN 0.357 nan 8.290 nan 0.000 0.440 258 R N -0.279 120.150 120.500 -0.119 0.000 2.317 258 R HA 0.206 4.399 4.340 -0.245 0.000 0.208 258 R C 0.679 176.932 176.300 -0.078 0.000 0.914 258 R CA 0.126 56.162 56.100 -0.108 0.000 1.060 258 R CB 0.017 30.188 30.300 -0.215 0.000 1.015 258 R HN 0.186 nan 8.270 nan 0.000 0.498 259 K N 1.382 121.740 120.400 -0.070 0.000 2.240 259 K HA 0.108 4.282 4.320 -0.245 0.000 0.237 259 K C -0.338 176.252 176.600 -0.016 0.000 1.027 259 K CA -0.737 55.523 56.287 -0.045 0.000 0.937 259 K CB 0.930 33.400 32.500 -0.050 0.000 1.171 259 K HN -0.251 nan 8.250 nan 0.000 0.479 260 E N -0.002 120.193 120.200 -0.008 0.000 2.529 260 E HA 0.021 4.224 4.350 -0.245 0.000 0.259 260 E C 0.168 176.778 176.600 0.016 0.000 0.966 260 E CA 1.703 58.107 56.400 0.006 0.000 0.937 260 E CB 0.173 29.876 29.700 0.005 0.000 0.923 260 E HN 0.699 nan 8.360 nan 0.000 0.468 261 G N 3.023 111.844 108.800 0.034 0.000 2.283 261 G HA2 -0.289 3.524 3.960 -0.245 0.000 0.280 261 G HA3 -0.289 3.524 3.960 -0.245 0.000 0.280 261 G C 0.957 175.893 174.900 0.061 0.000 1.029 261 G CA 0.644 45.776 45.100 0.054 0.000 0.840 261 G HN 0.755 nan 8.290 nan 0.000 0.505 262 G N -0.603 108.236 108.800 0.065 0.000 2.422 262 G HA2 -0.139 3.674 3.960 -0.245 0.000 0.218 262 G HA3 -0.139 3.674 3.960 -0.245 0.000 0.218 262 G C 1.365 176.343 174.900 0.130 0.000 1.140 262 G CA 1.441 46.579 45.100 0.064 0.000 0.775 262 G HN 0.544 nan 8.290 nan 0.000 0.545 263 Y N 1.897 122.192 120.300 -0.008 0.000 2.228 263 Y HA -0.165 4.238 4.550 -0.245 0.000 0.285 263 Y C 2.637 178.521 175.900 -0.027 0.000 1.178 263 Y CA 1.476 59.570 58.100 -0.010 0.000 1.202 263 Y CB -0.065 38.398 38.460 0.005 0.000 0.974 263 Y HN 0.220 nan 8.280 nan 0.000 0.527 264 E N -0.640 119.561 120.200 0.001 0.000 2.072 264 E HA -0.129 4.074 4.350 -0.245 0.000 0.191 264 E C 2.496 179.039 176.600 -0.094 0.000 0.985 264 E CA 1.423 57.761 56.400 -0.103 0.000 0.801 264 E CB -0.711 28.960 29.700 -0.049 0.000 0.750 264 E HN 0.386 nan 8.360 nan 0.000 0.452 265 V N 1.753 121.648 119.914 -0.031 0.000 2.332 265 V HA -0.251 3.723 4.120 -0.245 0.000 0.248 265 V C 2.477 178.553 176.094 -0.031 0.000 1.055 265 V CA 1.426 63.715 62.300 -0.018 0.000 1.038 265 V CB -0.599 31.232 31.823 0.014 0.000 0.651 265 V HN 0.164 nan 8.190 nan 0.000 0.450 266 I N -0.026 120.536 120.570 -0.014 0.000 2.091 266 I HA -0.318 3.705 4.170 -0.245 0.000 0.239 266 I C 2.663 178.582 176.117 -0.330 0.000 1.061 266 I CA 1.980 63.245 61.300 -0.059 0.000 1.317 266 I CB -0.467 37.601 38.000 0.113 0.000 1.031 266 I HN 0.277 nan 8.210 nan 0.000 0.401 267 K N 0.769 120.923 120.400 -0.411 0.000 2.113 267 K HA -0.209 3.964 4.320 -0.245 0.000 0.208 267 K C 2.205 178.584 176.600 -0.370 0.000 1.047 267 K CA 1.630 57.595 56.287 -0.537 0.000 0.928 267 K CB -0.362 31.866 32.500 -0.453 0.000 0.716 267 K HN 0.378 nan 8.250 nan 0.000 0.446 268 A N 1.660 124.343 122.820 -0.228 0.000 1.877 268 A HA -0.114 4.059 4.320 -0.245 0.000 0.216 268 A C 2.434 179.944 177.584 -0.125 0.000 1.186 268 A CA 1.820 53.772 52.037 -0.142 0.000 0.620 268 A CB -0.759 18.192 19.000 -0.082 0.000 0.822 268 A HN 0.335 nan 8.150 nan 0.000 0.443 269 A N 0.068 122.820 122.820 -0.112 0.000 1.883 269 A HA -0.128 4.046 4.320 -0.245 0.000 0.217 269 A C 2.132 179.615 177.584 -0.169 0.000 1.186 269 A CA 1.616 53.631 52.037 -0.037 0.000 0.624 269 A CB -0.718 18.344 19.000 0.104 0.000 0.822 269 A HN 0.499 nan 8.150 nan 0.000 0.444 270 I N -0.738 119.572 120.570 -0.434 0.000 2.151 270 I HA -0.302 3.722 4.170 -0.245 0.000 0.243 270 I C 2.581 178.518 176.117 -0.300 0.000 1.080 270 I CA 1.871 62.888 61.300 -0.472 0.000 1.339 270 I CB -0.396 37.100 38.000 -0.840 0.000 1.039 270 I HN 0.329 nan 8.210 nan 0.000 0.409 271 E N 1.489 121.521 120.200 -0.280 0.000 2.086 271 E HA -0.254 3.949 4.350 -0.245 0.000 0.200 271 E C 2.065 178.579 176.600 -0.144 0.000 1.012 271 E CA 1.705 57.993 56.400 -0.187 0.000 0.812 271 E CB -0.104 29.520 29.700 -0.126 0.000 0.743 271 E HN 0.346 nan 8.360 nan 0.000 0.453 272 K N -0.240 120.129 120.400 -0.052 0.000 2.057 272 K HA -0.104 4.069 4.320 -0.245 0.000 0.207 272 K C 2.396 178.973 176.600 -0.037 0.000 1.049 272 K CA 1.185 57.541 56.287 0.114 0.000 0.931 272 K CB -0.300 32.342 32.500 0.237 0.000 0.714 272 K HN 0.212 nan 8.250 nan 0.000 0.440 273 L N 1.405 122.545 121.223 -0.138 0.000 2.046 273 L HA -0.192 4.001 4.340 -0.245 0.000 0.208 273 L C 2.689 179.256 176.870 -0.506 0.000 1.077 273 L CA 1.280 55.979 54.840 -0.235 0.000 0.747 273 L CB -0.402 41.675 42.059 0.030 0.000 0.896 273 L HN 0.196 nan 8.230 nan 0.000 0.432 274 K N 0.550 120.425 120.400 -0.875 0.000 2.074 274 K HA -0.206 3.968 4.320 -0.245 0.000 0.209 274 K C 2.065 178.331 176.600 -0.558 0.000 1.048 274 K CA 1.425 56.920 56.287 -1.319 0.000 0.926 274 K CB -0.088 31.816 32.500 -0.995 0.000 0.713 274 K HN 0.269 nan 8.250 nan 0.000 0.444 275 L N -0.039 121.003 121.223 -0.302 0.000 2.156 275 L HA -0.080 4.114 4.340 -0.245 0.000 0.208 275 L C 1.750 178.515 176.870 -0.175 0.000 1.095 275 L CA 0.940 55.706 54.840 -0.125 0.000 0.770 275 L CB -0.101 42.020 42.059 0.104 0.000 0.914 275 L HN 0.066 nan 8.230 nan 0.000 0.439 276 R N -1.379 118.930 120.500 -0.317 0.000 2.552 276 R HA 0.059 4.252 4.340 -0.245 0.000 0.314 276 R C 1.515 177.630 176.300 -0.309 0.000 1.041 276 R CA -0.153 55.718 56.100 -0.381 0.000 1.076 276 R CB -0.130 29.797 30.300 -0.623 0.000 1.290 276 R HN 0.336 nan 8.270 nan 0.000 0.563 277 H N 1.844 120.746 119.070 -0.278 0.000 2.289 277 H HA -0.193 4.216 4.556 -0.244 0.000 0.296 277 H C 1.523 176.804 175.328 -0.078 0.000 1.091 277 H CA 1.959 57.936 56.048 -0.118 0.000 1.274 277 H CB 0.504 30.284 29.762 0.030 0.000 1.364 277 H HN -0.030 nan 8.280 nan 0.000 0.490 278 K N 0.442 120.838 120.400 -0.007 0.000 2.059 278 K HA -0.171 4.002 4.320 -0.245 0.000 0.212 278 K C 2.277 178.809 176.600 -0.113 0.000 1.050 278 K CA 2.247 58.507 56.287 -0.045 0.000 0.927 278 K CB -0.046 32.460 32.500 0.009 0.000 0.714 278 K HN 0.577 nan 8.250 nan 0.000 0.447 279 E N -1.207 118.930 120.200 -0.105 0.000 2.230 279 E HA -0.138 4.065 4.350 -0.245 0.000 0.192 279 E C 1.833 178.377 176.600 -0.092 0.000 0.987 279 E CA 0.994 57.345 56.400 -0.082 0.000 0.841 279 E CB -0.408 29.246 29.700 -0.077 0.000 0.783 279 E HN 0.565 nan 8.360 nan 0.000 0.481 280 H N 0.941 119.779 119.070 -0.387 0.000 2.261 280 H HA -0.044 4.366 4.556 -0.244 0.000 0.301 280 H C 2.191 177.029 175.328 -0.817 0.000 1.067 280 H CA 1.012 56.650 56.048 -0.683 0.000 1.297 280 H CB 0.148 29.399 29.762 -0.852 0.000 1.377 280 H HN 0.037 nan 8.280 nan 0.000 0.492 281 I N 1.456 121.691 120.570 -0.558 0.000 2.141 281 I HA -0.343 3.680 4.170 -0.245 0.000 0.243 281 I C 2.746 178.799 176.117 -0.106 0.000 1.035 281 I CA 1.528 62.649 61.300 -0.298 0.000 1.302 281 I CB -1.520 36.319 38.000 -0.269 0.000 1.006 281 I HN 0.255 nan 8.210 nan 0.000 0.413 282 A N -0.232 122.528 122.820 -0.100 0.000 2.186 282 A HA 0.043 4.217 4.320 -0.245 0.000 0.219 282 A C 2.065 179.652 177.584 0.005 0.000 1.159 282 A CA 1.836 53.855 52.037 -0.031 0.000 0.680 282 A CB -0.571 18.408 19.000 -0.034 0.000 0.787 282 A HN 0.518 nan 8.150 nan 0.000 0.467 283 A N -3.015 119.813 122.820 0.012 0.000 2.545 283 A HA 0.444 4.617 4.320 -0.245 0.000 0.263 283 A C 0.898 178.632 177.584 0.251 0.000 1.202 283 A CA -0.276 51.812 52.037 0.084 0.000 0.959 283 A CB -0.104 18.911 19.000 0.025 0.000 1.124 283 A HN 0.519 nan 8.150 nan 0.000 0.543 284 Y N 0.625 120.909 120.300 -0.027 0.000 2.493 284 Y HA 0.368 4.772 4.550 -0.245 0.000 0.275 284 Y C 1.203 177.099 175.900 -0.007 0.000 1.183 284 Y CA 0.278 58.367 58.100 -0.019 0.000 1.258 284 Y CB 0.446 38.905 38.460 -0.002 0.000 1.108 284 Y HN 0.504 nan 8.280 nan 0.000 0.521 285 G N 1.812 110.686 108.800 0.122 0.000 2.770 285 G HA2 -0.157 3.656 3.960 -0.245 0.000 0.686 285 G HA3 -0.157 3.656 3.960 -0.245 0.000 0.686 285 G C -0.955 173.990 174.900 0.075 0.000 1.180 285 G CA -0.977 44.163 45.100 0.067 0.000 0.767 285 G HN 0.275 nan 8.290 nan 0.000 0.646 286 E N 0.835 121.073 120.200 0.062 0.000 2.343 286 E HA 0.563 4.766 4.350 -0.245 0.000 0.269 286 E C 1.188 177.822 176.600 0.057 0.000 1.047 286 E CA -0.155 56.280 56.400 0.059 0.000 0.874 286 E CB 1.557 31.288 29.700 0.053 0.000 1.033 286 E HN 2.406 nan 8.360 nan 0.000 0.409 287 G N 3.006 111.839 108.800 0.056 0.000 2.195 287 G HA2 -0.380 3.433 3.960 -0.245 0.000 0.246 287 G HA3 -0.380 3.433 3.960 -0.245 0.000 0.246 287 G C 0.767 175.704 174.900 0.062 0.000 0.984 287 G CA 0.339 45.472 45.100 0.055 0.000 0.633 287 G HN 0.736 nan 8.290 nan 0.000 0.525 288 N N 0.504 119.246 118.700 0.070 0.000 2.348 288 N HA -0.092 4.501 4.740 -0.245 0.000 0.185 288 N C 1.931 177.490 175.510 0.082 0.000 1.019 288 N CA 1.490 54.589 53.050 0.082 0.000 0.880 288 N CB -0.043 38.504 38.487 0.100 0.000 0.965 288 N HN 0.670 nan 8.380 nan 0.000 0.437 289 E N 0.377 120.621 120.200 0.073 0.000 2.204 289 E HA -0.160 4.044 4.350 -0.245 0.000 0.195 289 E C 1.539 178.182 176.600 0.072 0.000 0.990 289 E CA 0.907 57.350 56.400 0.071 0.000 0.821 289 E CB -0.048 29.689 29.700 0.061 0.000 0.750 289 E HN 0.376 nan 8.360 nan 0.000 0.477 290 R N 0.160 120.702 120.500 0.070 0.000 2.200 290 R HA 0.128 4.321 4.340 -0.245 0.000 0.208 290 R C 2.276 178.625 176.300 0.082 0.000 1.033 290 R CA 0.820 56.964 56.100 0.072 0.000 1.000 290 R CB -0.052 30.287 30.300 0.065 0.000 0.906 290 R HN 0.087 nan 8.270 nan 0.000 0.462 291 R N 1.026 121.577 120.500 0.084 0.000 2.055 291 R HA 0.094 4.287 4.340 -0.245 0.000 0.221 291 R C 0.323 176.688 176.300 0.109 0.000 1.154 291 R CA 0.456 56.612 56.100 0.094 0.000 0.975 291 R CB 0.056 30.408 30.300 0.087 0.000 0.869 291 R HN 0.036 nan 8.270 nan 0.000 0.437 292 L N 2.945 124.231 121.223 0.104 0.000 2.448 292 L HA 0.124 4.317 4.340 -0.245 0.000 0.278 292 L C 0.512 177.438 176.870 0.092 0.000 1.201 292 L CA -0.091 54.812 54.840 0.105 0.000 1.036 292 L CB 0.983 43.113 42.059 0.118 0.000 1.325 292 L HN 0.470 nan 8.230 nan 0.000 0.441 293 T N -3.443 111.163 114.554 0.086 0.000 3.003 293 T HA 0.266 4.469 4.350 -0.245 0.000 0.261 293 T C 1.343 176.067 174.700 0.039 0.000 1.003 293 T CA 0.361 62.502 62.100 0.068 0.000 0.917 293 T CB 0.983 69.900 68.868 0.082 0.000 1.084 293 T HN 0.655 nan 8.240 nan 0.000 0.522 294 G N 1.558 110.378 108.800 0.034 0.000 2.241 294 G HA2 -0.234 3.579 3.960 -0.245 0.000 0.244 294 G HA3 -0.234 3.579 3.960 -0.245 0.000 0.244 294 G C 0.245 175.125 174.900 -0.033 0.000 0.998 294 G CA -0.019 45.082 45.100 0.002 0.000 0.621 294 G HN 0.694 nan 8.290 nan 0.000 0.519 295 R N -0.702 119.769 120.500 -0.048 0.000 2.700 295 R HA 0.597 4.790 4.340 -0.245 0.000 0.253 295 R C 0.797 177.027 176.300 -0.116 0.000 1.091 295 R CA -0.488 55.505 56.100 -0.179 0.000 1.104 295 R CB 0.266 30.365 30.300 -0.334 0.000 1.202 295 R HN 0.389 nan 8.270 nan 0.000 0.532 296 H N 1.405 120.471 119.070 -0.007 0.000 2.626 296 H HA -0.175 4.234 4.556 -0.245 0.000 0.317 296 H C -0.704 174.634 175.328 0.017 0.000 1.140 296 H CA 1.187 57.237 56.048 0.003 0.000 1.134 296 H CB -1.612 28.164 29.762 0.024 0.000 1.486 296 H HN 0.826 nan 8.280 nan 0.000 0.417 297 E N -1.705 118.524 120.200 0.048 0.000 2.416 297 E HA -0.183 4.021 4.350 -0.245 0.000 0.249 297 E C 0.212 176.851 176.600 0.065 0.000 1.124 297 E CA 0.949 57.374 56.400 0.042 0.000 0.732 297 E CB -1.371 28.358 29.700 0.050 0.000 1.286 297 E HN 0.781 nan 8.360 nan 0.000 0.394 298 T N -3.293 111.295 114.554 0.057 0.000 2.907 298 T HA 0.799 5.002 4.350 -0.245 0.000 0.290 298 T C -0.132 174.586 174.700 0.029 0.000 1.066 298 T CA -0.449 61.688 62.100 0.062 0.000 1.012 298 T CB 2.353 71.279 68.868 0.096 0.000 1.184 298 T HN 0.371 nan 8.240 nan 0.000 0.522 299 A N 0.829 123.668 122.820 0.030 0.000 2.312 299 A HA 0.639 4.812 4.320 -0.245 0.000 0.328 299 A C -0.092 177.522 177.584 0.050 0.000 1.158 299 A CA -0.693 51.353 52.037 0.015 0.000 0.821 299 A CB 0.441 19.430 19.000 -0.017 0.000 1.170 299 A HN 1.020 nan 8.150 nan 0.000 0.490 300 D N 1.022 121.447 120.400 0.040 0.000 2.525 300 D HA 0.079 4.573 4.640 -0.245 0.000 0.235 300 D C 1.223 177.588 176.300 0.109 0.000 1.137 300 D CA 0.269 54.307 54.000 0.062 0.000 0.868 300 D CB 0.225 41.050 40.800 0.041 0.000 1.180 300 D HN 0.378 nan 8.370 nan 0.000 0.465 301 I N 2.030 122.678 120.570 0.129 0.000 2.248 301 I HA -0.275 3.749 4.170 -0.245 0.000 0.248 301 I C 1.742 178.028 176.117 0.280 0.000 1.107 301 I CA 0.989 62.401 61.300 0.187 0.000 1.373 301 I CB -0.537 37.542 38.000 0.132 0.000 1.055 301 I HN 0.380 nan 8.210 nan 0.000 0.418 302 N N 0.582 119.384 118.700 0.170 0.000 2.300 302 N HA -0.032 4.561 4.740 -0.245 0.000 0.179 302 N C 1.142 176.696 175.510 0.074 0.000 1.016 302 N CA 1.389 54.525 53.050 0.144 0.000 0.876 302 N CB -0.296 38.242 38.487 0.084 0.000 0.979 302 N HN 0.565 nan 8.380 nan 0.000 0.432 303 T N -1.733 112.837 114.554 0.026 0.000 2.922 303 T HA 0.437 4.640 4.350 -0.245 0.000 0.285 303 T C -0.418 174.176 174.700 -0.176 0.000 1.005 303 T CA -0.766 61.306 62.100 -0.047 0.000 1.061 303 T CB 1.373 70.234 68.868 -0.012 0.000 1.007 303 T HN 0.043 nan 8.240 nan 0.000 0.502 304 F N 2.081 121.815 119.950 -0.361 0.000 2.495 304 F HA 0.626 5.006 4.527 -0.245 0.000 0.327 304 F C -0.230 175.528 175.800 -0.070 0.000 1.103 304 F CA -0.267 57.547 58.000 -0.312 0.000 0.949 304 F CB 1.668 40.423 39.000 -0.408 0.000 1.142 304 F HN 1.028 nan 8.300 nan 0.000 0.457 305 S N 5.401 120.887 115.700 -0.358 0.000 2.607 305 S HA 0.694 5.017 4.470 -0.245 0.000 0.273 305 S C -1.586 172.931 174.600 -0.138 0.000 1.148 305 S CA -0.852 57.298 58.200 -0.083 0.000 0.833 305 S CB 2.126 65.278 63.200 -0.079 0.000 1.130 305 S HN 1.003 nan 8.310 nan 0.000 0.470 306 W N 0.059 121.296 121.300 -0.105 0.000 3.042 306 W HA 0.813 5.326 4.660 -0.244 0.000 0.342 306 W C -0.686 175.823 176.519 -0.017 0.000 1.240 306 W CA -0.778 56.523 57.345 -0.074 0.000 1.166 306 W CB 0.949 30.409 29.460 0.000 0.000 1.469 306 W HN 1.379 nan 8.180 nan 0.000 0.579 307 G N -0.287 108.557 108.800 0.073 0.000 2.451 307 G HA2 0.392 4.205 3.960 -0.245 0.000 0.292 307 G HA3 0.392 4.205 3.960 -0.245 0.000 0.292 307 G C -1.049 173.909 174.900 0.096 0.000 1.427 307 G CA -0.287 44.719 45.100 -0.155 0.000 0.792 307 G HN 0.491 nan 8.290 nan 0.000 0.498 308 V N 0.696 120.631 119.914 0.036 0.000 2.278 308 V HA 0.280 4.253 4.120 -0.245 0.000 0.231 308 V C 2.529 178.667 176.094 0.074 0.000 1.048 308 V CA 2.118 64.482 62.300 0.107 0.000 1.015 308 V CB -0.454 31.420 31.823 0.085 0.000 0.652 308 V HN 1.256 nan 8.190 nan 0.000 0.466 309 A N 0.921 123.761 122.820 0.032 0.000 2.988 309 A HA 0.277 4.450 4.320 -0.245 0.000 0.288 309 A C 0.371 177.962 177.584 0.013 0.000 1.385 309 A CA -0.002 52.051 52.037 0.026 0.000 1.001 309 A CB -0.981 18.028 19.000 0.014 0.000 1.071 309 A HN 0.461 nan 8.150 nan 0.000 0.608 310 N N 0.423 119.133 118.700 0.017 0.000 2.527 310 N HA 0.224 4.817 4.740 -0.245 0.000 0.236 310 N C 0.676 176.182 175.510 -0.007 0.000 0.999 310 N CA -0.317 52.728 53.050 -0.008 0.000 0.935 310 N CB 0.441 38.910 38.487 -0.030 0.000 1.132 310 N HN 0.342 nan 8.380 nan 0.000 0.511 311 R N 1.505 121.996 120.500 -0.015 0.000 2.323 311 R HA 0.109 4.303 4.340 -0.245 0.000 0.198 311 R C 1.352 177.638 176.300 -0.024 0.000 0.988 311 R CA 0.491 56.580 56.100 -0.019 0.000 1.041 311 R CB 0.301 30.593 30.300 -0.013 0.000 0.926 311 R HN 0.510 nan 8.270 nan 0.000 0.476 312 G N 0.034 108.815 108.800 -0.031 0.000 2.985 312 G HA2 0.134 3.947 3.960 -0.245 0.000 0.209 312 G HA3 0.134 3.947 3.960 -0.245 0.000 0.209 312 G C 0.292 175.168 174.900 -0.041 0.000 1.165 312 G CA 0.077 45.156 45.100 -0.035 0.000 0.776 312 G HN 0.272 nan 8.290 nan 0.000 0.541 313 A N -0.258 122.536 122.820 -0.044 0.000 2.282 313 A HA 0.655 4.828 4.320 -0.245 0.000 0.319 313 A C 1.517 179.050 177.584 -0.084 0.000 1.121 313 A CA 0.071 52.070 52.037 -0.064 0.000 0.836 313 A CB 1.033 20.009 19.000 -0.041 0.000 1.146 313 A HN 0.079 nan 8.150 nan 0.000 0.494 314 S N -0.838 114.750 115.700 -0.185 0.000 2.399 314 S HA 0.017 4.340 4.470 -0.245 0.000 0.231 314 S C 0.562 175.082 174.600 -0.133 0.000 1.022 314 S CA 1.168 59.234 58.200 -0.223 0.000 0.983 314 S CB -0.170 62.687 63.200 -0.570 0.000 0.803 314 S HN 0.527 nan 8.310 nan 0.000 0.480 315 V N 0.927 120.782 119.914 -0.100 0.000 2.789 315 V HA 0.541 4.514 4.120 -0.245 0.000 0.311 315 V C -0.352 175.855 176.094 0.189 0.000 1.073 315 V CA -1.030 61.337 62.300 0.112 0.000 0.921 315 V CB 2.201 34.126 31.823 0.170 0.000 1.009 315 V HN 0.242 nan 8.190 nan 0.000 0.426 316 R N 2.586 123.223 120.500 0.228 0.000 2.686 316 R HA 0.857 5.051 4.340 -0.245 0.000 0.283 316 R C -2.202 174.263 176.300 0.275 0.000 0.978 316 R CA -0.444 55.785 56.100 0.215 0.000 0.897 316 R CB 2.321 32.690 30.300 0.114 0.000 1.192 316 R HN 0.479 nan 8.270 nan 0.000 0.457 317 V N 2.874 122.943 119.914 0.258 0.000 2.448 317 V HA 0.474 4.447 4.120 -0.245 0.000 0.295 317 V C 0.653 176.790 176.094 0.072 0.000 1.025 317 V CA -0.682 61.737 62.300 0.198 0.000 0.859 317 V CB 1.610 33.611 31.823 0.297 0.000 0.988 317 V HN 0.973 nan 8.190 nan 0.000 0.431 318 G N 3.312 112.079 108.800 -0.055 0.000 2.414 318 G HA2 0.143 3.957 3.960 -0.245 0.000 0.236 318 G HA3 0.143 3.957 3.960 -0.245 0.000 0.236 318 G C 0.924 175.781 174.900 -0.071 0.000 1.293 318 G CA -0.297 44.760 45.100 -0.070 0.000 0.869 318 G HN 0.635 nan 8.290 nan 0.000 0.556 319 R N 0.858 121.339 120.500 -0.031 0.000 2.113 319 R HA -0.137 4.057 4.340 -0.245 0.000 0.244 319 R C 2.237 178.494 176.300 -0.072 0.000 1.142 319 R CA 1.630 57.707 56.100 -0.038 0.000 0.953 319 R CB -0.710 29.583 30.300 -0.012 0.000 0.860 319 R HN 0.853 nan 8.270 nan 0.000 0.438 320 E N -0.156 120.007 120.200 -0.060 0.000 2.049 320 E HA -0.203 4.000 4.350 -0.245 0.000 0.198 320 E C 1.776 178.306 176.600 -0.117 0.000 1.007 320 E CA 2.296 58.658 56.400 -0.062 0.000 0.809 320 E CB -0.022 29.664 29.700 -0.024 0.000 0.749 320 E HN 0.503 nan 8.360 nan 0.000 0.450 321 T N -1.503 112.938 114.554 -0.188 0.000 2.995 321 T HA -0.107 4.097 4.350 -0.245 0.000 0.269 321 T C 1.720 176.199 174.700 -0.368 0.000 1.091 321 T CA 1.256 63.211 62.100 -0.242 0.000 1.128 321 T CB 0.067 68.753 68.868 -0.303 0.000 0.891 321 T HN 0.216 nan 8.240 nan 0.000 0.492 322 E N 0.886 120.851 120.200 -0.391 0.000 2.015 322 E HA -0.231 3.972 4.350 -0.245 0.000 0.191 322 E C 2.383 178.774 176.600 -0.349 0.000 0.991 322 E CA 1.021 57.076 56.400 -0.576 0.000 0.802 322 E CB -0.361 29.170 29.700 -0.281 0.000 0.759 322 E HN 0.657 nan 8.360 nan 0.000 0.447 323 Q N 0.027 119.718 119.800 -0.181 0.000 2.234 323 Q HA -0.144 4.050 4.340 -0.245 0.000 0.206 323 Q C 0.964 176.913 176.000 -0.085 0.000 0.980 323 Q CA 1.494 57.238 55.803 -0.098 0.000 0.869 323 Q CB -0.059 28.643 28.738 -0.060 0.000 0.912 323 Q HN 0.384 nan 8.270 nan 0.000 0.436 324 N N -1.575 117.058 118.700 -0.111 0.000 2.236 324 N HA 0.104 4.697 4.740 -0.245 0.000 0.196 324 N C 0.554 176.021 175.510 -0.072 0.000 1.114 324 N CA 0.257 53.265 53.050 -0.070 0.000 0.859 324 N CB 0.808 39.264 38.487 -0.051 0.000 0.982 324 N HN 0.288 nan 8.380 nan 0.000 0.493 325 G N 2.314 111.034 108.800 -0.134 0.000 2.225 325 G HA2 -0.350 3.463 3.960 -0.245 0.000 0.272 325 G HA3 -0.350 3.463 3.960 -0.245 0.000 0.272 325 G C -0.053 174.847 174.900 0.001 0.000 0.996 325 G CA 1.368 46.428 45.100 -0.067 0.000 0.710 325 G HN 0.545 nan 8.290 nan 0.000 0.522 326 K N -2.543 117.823 120.400 -0.057 0.000 2.546 326 K HA 0.775 4.948 4.320 -0.245 0.000 0.264 326 K C 0.285 176.864 176.600 -0.035 0.000 0.937 326 K CA -0.509 55.772 56.287 -0.009 0.000 0.833 326 K CB 1.707 34.209 32.500 0.003 0.000 1.378 326 K HN 1.316 nan 8.250 nan 0.000 0.432 327 G N 0.828 109.630 108.800 0.004 0.000 2.520 327 G HA2 0.184 3.997 3.960 -0.245 0.000 0.067 327 G HA3 0.184 3.997 3.960 -0.245 0.000 0.067 327 G C -1.920 173.056 174.900 0.127 0.000 0.977 327 G CA 0.029 45.148 45.100 0.031 0.000 1.152 327 G HN 0.964 nan 8.290 nan 0.000 0.479 328 Y N -0.455 119.902 120.300 0.094 0.000 2.655 328 Y HA 0.849 5.252 4.550 -0.244 0.000 0.336 328 Y C -0.794 175.245 175.900 0.233 0.000 1.154 328 Y CA -2.054 56.105 58.100 0.099 0.000 1.055 328 Y CB 1.019 39.498 38.460 0.033 0.000 1.295 328 Y HN 1.097 nan 8.280 nan 0.000 0.465 329 F N -0.971 119.180 119.950 0.335 0.000 2.611 329 F HA 0.724 5.105 4.527 -0.244 0.000 0.324 329 F C -0.838 175.199 175.800 0.396 0.000 1.061 329 F CA -1.324 56.838 58.000 0.270 0.000 0.954 329 F CB 2.144 41.256 39.000 0.187 0.000 1.301 329 F HN 0.677 nan 8.300 nan 0.000 0.482 330 E N 1.612 122.075 120.200 0.438 0.000 2.092 330 E HA 0.109 4.312 4.350 -0.245 0.000 0.271 330 E C -1.576 175.212 176.600 0.313 0.000 0.919 330 E CA -0.652 55.921 56.400 0.289 0.000 0.760 330 E CB 0.854 30.692 29.700 0.229 0.000 1.106 330 E HN 0.679 nan 8.360 nan 0.000 0.408 331 D N 4.344 124.907 120.400 0.271 0.000 2.374 331 D HA 0.060 4.553 4.640 -0.245 0.000 0.240 331 D C 0.562 176.952 176.300 0.150 0.000 1.229 331 D CA -0.066 54.105 54.000 0.286 0.000 0.895 331 D CB 0.498 41.508 40.800 0.351 0.000 1.046 331 D HN 0.452 nan 8.370 nan 0.000 0.498 332 R N 2.813 123.343 120.500 0.049 0.000 2.323 332 R HA 0.093 4.286 4.340 -0.245 0.000 0.198 332 R C 1.527 177.898 176.300 0.120 0.000 0.988 332 R CA 0.180 56.226 56.100 -0.090 0.000 1.041 332 R CB 0.431 30.579 30.300 -0.254 0.000 0.926 332 R HN 0.310 nan 8.270 nan 0.000 0.476 333 R N 0.639 121.259 120.500 0.200 0.000 2.119 333 R HA 0.035 4.228 4.340 -0.245 0.000 0.222 333 R C -1.640 174.794 176.300 0.223 0.000 1.088 333 R CA 0.199 56.472 56.100 0.288 0.000 0.984 333 R CB -0.996 29.591 30.300 0.477 0.000 0.884 333 R HN 0.144 nan 8.270 nan 0.000 0.447 334 P HA 0.039 nan 4.420 nan 0.000 0.271 334 P C -0.903 176.354 177.300 -0.073 0.000 1.216 334 P CA 0.191 63.114 63.100 -0.296 0.000 0.771 334 P CB 1.146 32.492 31.700 -0.591 0.000 0.864 335 A N 2.685 125.483 122.820 -0.038 0.000 2.332 335 A HA 0.261 4.434 4.320 -0.245 0.000 0.258 335 A C 1.613 179.162 177.584 -0.058 0.000 1.087 335 A CA 0.260 52.294 52.037 -0.007 0.000 0.802 335 A CB -0.275 18.743 19.000 0.030 0.000 1.042 335 A HN 0.602 nan 8.150 nan 0.000 0.489 336 S N 0.988 116.672 115.700 -0.025 0.000 2.420 336 S HA -0.216 4.107 4.470 -0.245 0.000 0.237 336 S C 1.016 175.593 174.600 -0.039 0.000 1.023 336 S CA 1.487 59.677 58.200 -0.017 0.000 0.991 336 S CB -0.585 62.669 63.200 0.090 0.000 0.792 336 S HN 0.925 nan 8.310 nan 0.000 0.488 337 N N 1.372 120.064 118.700 -0.012 0.000 2.314 337 N HA 0.101 4.695 4.740 -0.245 0.000 0.200 337 N C 0.527 175.972 175.510 -0.107 0.000 1.135 337 N CA -0.218 52.806 53.050 -0.045 0.000 0.835 337 N CB -0.514 38.010 38.487 0.061 0.000 0.989 337 N HN 0.508 nan 8.380 nan 0.000 0.478 338 M N 1.051 120.559 119.600 -0.153 0.000 2.245 338 M HA -0.003 4.330 4.480 -0.245 0.000 0.335 338 M C -0.697 175.462 176.300 -0.234 0.000 1.155 338 M CA 0.504 55.702 55.300 -0.171 0.000 1.055 338 M CB 0.405 32.859 32.600 -0.244 0.000 1.670 338 M HN 0.008 nan 8.290 nan 0.000 0.447 339 D N 7.066 127.409 120.400 -0.095 0.000 2.339 339 D HA 0.272 4.765 4.640 -0.245 0.000 0.241 339 D C -1.816 174.404 176.300 -0.132 0.000 1.183 339 D CA -1.904 52.086 54.000 -0.017 0.000 0.859 339 D CB 1.189 42.123 40.800 0.224 0.000 1.067 339 D HN 0.398 nan 8.370 nan 0.000 0.484 340 P HA -0.169 nan 4.420 nan 0.000 0.221 340 P C 1.065 178.298 177.300 -0.112 0.000 1.150 340 P CA 0.815 63.712 63.100 -0.339 0.000 0.800 340 P CB 0.169 31.551 31.700 -0.529 0.000 0.787 341 Y N 0.466 120.830 120.300 0.107 0.000 2.097 341 Y HA -0.170 4.233 4.550 -0.246 0.000 0.282 341 Y C 2.717 178.675 175.900 0.097 0.000 1.152 341 Y CA 0.560 58.750 58.100 0.151 0.000 1.136 341 Y CB -1.904 36.689 38.460 0.222 0.000 0.975 341 Y HN -0.227 nan 8.280 nan 0.000 0.498 342 V N -0.989 119.070 119.914 0.243 0.000 2.261 342 V HA -0.261 3.713 4.120 -0.245 0.000 0.246 342 V C 2.375 178.497 176.094 0.047 0.000 1.047 342 V CA 1.734 64.109 62.300 0.124 0.000 1.015 342 V CB -1.045 30.843 31.823 0.108 0.000 0.642 342 V HN 0.231 nan 8.190 nan 0.000 0.446 343 V N -0.727 119.181 119.914 -0.010 0.000 2.295 343 V HA -0.285 3.688 4.120 -0.245 0.000 0.246 343 V C 2.629 178.682 176.094 -0.069 0.000 1.049 343 V CA 2.663 64.924 62.300 -0.065 0.000 1.024 343 V CB -0.781 30.884 31.823 -0.262 0.000 0.648 343 V HN 0.618 nan 8.190 nan 0.000 0.447 344 T N -0.058 114.418 114.554 -0.130 0.000 2.708 344 T HA -0.175 4.028 4.350 -0.245 0.000 0.266 344 T C 2.144 176.877 174.700 0.054 0.000 1.037 344 T CA 2.170 64.090 62.100 -0.300 0.000 1.146 344 T CB -0.217 68.338 68.868 -0.521 0.000 0.865 344 T HN 0.756 nan 8.240 nan 0.000 0.435 345 S N 0.508 116.278 115.700 0.116 0.000 2.377 345 S HA -0.015 4.308 4.470 -0.245 0.000 0.223 345 S C 2.204 176.750 174.600 -0.091 0.000 1.030 345 S CA 1.156 59.296 58.200 -0.100 0.000 0.970 345 S CB -0.644 62.480 63.200 -0.126 0.000 0.830 345 S HN 0.506 nan 8.310 nan 0.000 0.473 346 M N 1.258 120.824 119.600 -0.056 0.000 2.144 346 M HA -0.050 4.283 4.480 -0.245 0.000 0.260 346 M C 1.917 178.211 176.300 -0.010 0.000 1.067 346 M CA 1.687 56.930 55.300 -0.095 0.000 1.095 346 M CB -0.429 32.035 32.600 -0.228 0.000 1.365 346 M HN 0.373 nan 8.290 nan 0.000 0.406 347 I N -0.201 120.394 120.570 0.043 0.000 2.252 347 I HA -0.240 3.783 4.170 -0.245 0.000 0.245 347 I C 2.568 178.702 176.117 0.027 0.000 1.102 347 I CA 1.112 62.465 61.300 0.088 0.000 1.385 347 I CB -0.657 37.310 38.000 -0.056 0.000 1.064 347 I HN 0.386 nan 8.210 nan 0.000 0.414 348 A N 0.123 122.997 122.820 0.091 0.000 1.902 348 A HA -0.256 3.917 4.320 -0.245 0.000 0.217 348 A C 2.335 179.999 177.584 0.133 0.000 1.181 348 A CA 1.752 53.904 52.037 0.191 0.000 0.623 348 A CB -0.584 18.521 19.000 0.175 0.000 0.818 348 A HN 0.437 nan 8.150 nan 0.000 0.443 349 E N -0.943 119.292 120.200 0.058 0.000 2.072 349 E HA -0.139 4.064 4.350 -0.245 0.000 0.191 349 E C 1.790 178.483 176.600 0.154 0.000 0.985 349 E CA 1.563 58.006 56.400 0.071 0.000 0.801 349 E CB -0.102 29.604 29.700 0.010 0.000 0.750 349 E HN 0.529 nan 8.360 nan 0.000 0.452 350 T N -0.433 114.211 114.554 0.151 0.000 3.035 350 T HA -0.048 4.156 4.350 -0.245 0.000 0.268 350 T C 1.561 176.428 174.700 0.279 0.000 1.109 350 T CA 1.217 63.413 62.100 0.159 0.000 1.119 350 T CB 0.000 68.916 68.868 0.079 0.000 0.900 350 T HN 0.090 nan 8.240 nan 0.000 0.503 351 T N 0.179 114.883 114.554 0.250 0.000 3.000 351 T HA 0.375 4.578 4.350 -0.245 0.000 0.248 351 T C 1.538 176.387 174.700 0.249 0.000 1.034 351 T CA 0.084 62.350 62.100 0.277 0.000 1.060 351 T CB 0.232 69.311 68.868 0.351 0.000 0.983 351 T HN 0.233 nan 8.240 nan 0.000 0.482 352 I N -0.519 120.186 120.570 0.224 0.000 3.393 352 I HA 0.095 4.118 4.170 -0.245 0.000 0.250 352 I C 2.157 178.359 176.117 0.143 0.000 1.122 352 I CA 0.255 61.656 61.300 0.169 0.000 1.484 352 I CB -0.106 37.992 38.000 0.163 0.000 1.468 352 I HN -0.069 nan 8.210 nan 0.000 0.461 353 V N 0.399 120.403 119.914 0.150 0.000 2.220 353 V HA -0.249 3.725 4.120 -0.245 0.000 0.246 353 V C 0.858 177.056 176.094 0.174 0.000 1.049 353 V CA 1.352 63.733 62.300 0.136 0.000 1.003 353 V CB -0.518 31.375 31.823 0.118 0.000 0.634 353 V HN 0.504 nan 8.190 nan 0.000 0.444 354 W N 1.791 123.105 121.300 0.024 0.000 2.193 354 W HA 0.332 4.846 4.660 -0.245 0.000 0.338 354 W C 0.404 176.928 176.519 0.009 0.000 1.310 354 W CA 0.241 57.596 57.345 0.016 0.000 1.243 354 W CB 0.232 29.704 29.460 0.020 0.000 1.165 354 W HN 0.026 nan 8.180 nan 0.000 0.566 355 K N 0.000 119.986 120.400 -0.691 0.000 2.780 355 K HA 0.000 4.173 4.320 -0.245 0.000 0.191 355 K CA 0.000 55.841 56.287 -0.743 0.000 0.838 355 K CB 0.000 32.289 32.500 -0.351 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543