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_C 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 0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 2.015 123.238 121.223 -0.000 0.000 2.131 4 L HA 0.046 4.422 4.340 0.060 0.000 0.206 4 L C 2.830 179.701 176.870 0.002 0.000 1.087 4 L CA 2.929 57.769 54.840 0.000 0.000 0.767 4 L CB -0.510 41.547 42.059 -0.002 0.000 0.917 4 L HN 0.948 nan 8.230 nan 0.000 0.441 5 T N -5.010 109.545 114.554 0.001 0.000 2.995 5 T HA -0.127 4.259 4.350 0.060 0.000 0.269 5 T C 1.591 176.294 174.700 0.004 0.000 1.091 5 T CA 0.949 63.050 62.100 0.003 0.000 1.128 5 T CB -0.425 68.443 68.868 0.000 0.000 0.891 5 T HN 0.212 nan 8.240 nan 0.000 0.492 6 D N 1.452 121.854 120.400 0.003 0.000 2.149 6 D HA -0.005 4.671 4.640 0.060 0.000 0.198 6 D C 1.986 178.290 176.300 0.008 0.000 0.990 6 D CA 0.918 54.921 54.000 0.004 0.000 0.839 6 D CB -0.137 40.665 40.800 0.004 0.000 0.948 6 D HN 0.423 nan 8.370 nan 0.000 0.460 7 L N -0.111 121.117 121.223 0.009 0.000 2.127 7 L HA -0.046 4.331 4.340 0.060 0.000 0.203 7 L C 2.518 179.399 176.870 0.017 0.000 1.080 7 L CA 0.268 55.116 54.840 0.012 0.000 0.768 7 L CB -0.217 41.848 42.059 0.011 0.000 0.924 7 L HN -0.131 nan 8.230 nan 0.000 0.444 8 V N 0.337 120.261 119.914 0.017 0.000 2.490 8 V HA -0.222 3.934 4.120 0.060 0.000 0.250 8 V C 1.589 177.700 176.094 0.028 0.000 1.061 8 V CA 1.549 63.864 62.300 0.024 0.000 1.064 8 V CB -0.542 31.294 31.823 0.021 0.000 0.670 8 V HN 0.499 nan 8.190 nan 0.000 0.461 9 N N -0.305 118.407 118.700 0.019 0.000 2.270 9 N HA 0.194 4.970 4.740 0.060 0.000 0.198 9 N C 0.401 175.920 175.510 0.014 0.000 1.117 9 N CA -0.012 53.046 53.050 0.014 0.000 0.845 9 N CB 0.086 38.576 38.487 0.004 0.000 0.980 9 N HN 0.378 nan 8.380 nan 0.000 0.486 10 L N 1.617 122.850 121.223 0.017 0.000 2.615 10 L HA -0.101 4.275 4.340 0.060 0.000 0.284 10 L C 0.760 177.642 176.870 0.020 0.000 1.237 10 L CA 0.254 55.104 54.840 0.017 0.000 0.905 10 L CB 0.113 42.184 42.059 0.019 0.000 1.149 10 L HN 0.033 nan 8.230 nan 0.000 0.499 11 N N 3.624 122.334 118.700 0.017 0.000 2.420 11 N HA 0.171 4.947 4.740 0.060 0.000 0.249 11 N C 0.593 176.115 175.510 0.020 0.000 1.033 11 N CA -0.073 52.989 53.050 0.020 0.000 0.944 11 N CB 0.976 39.472 38.487 0.016 0.000 1.113 11 N HN 0.519 nan 8.380 nan 0.000 0.502 12 L N 1.760 122.998 121.223 0.024 0.000 2.270 12 L HA -0.042 4.334 4.340 0.060 0.000 0.210 12 L C 1.855 178.735 176.870 0.018 0.000 1.104 12 L CA 0.366 55.219 54.840 0.022 0.000 0.804 12 L CB -0.216 41.859 42.059 0.027 0.000 0.937 12 L HN 0.491 nan 8.230 nan 0.000 0.450 13 S N 0.243 115.954 115.700 0.019 0.000 2.413 13 S HA -0.230 4.276 4.470 0.060 0.000 0.237 13 S C 1.241 175.848 174.600 0.011 0.000 1.044 13 S CA 1.668 59.877 58.200 0.015 0.000 1.024 13 S CB -0.384 62.826 63.200 0.016 0.000 0.829 13 S HN 0.494 nan 8.310 nan 0.000 0.475 14 D N 0.339 120.746 120.400 0.011 0.000 2.371 14 D HA 0.036 4.712 4.640 0.060 0.000 0.221 14 D C 1.330 177.634 176.300 0.008 0.000 0.986 14 D CA 0.926 54.931 54.000 0.008 0.000 0.899 14 D CB -0.093 40.712 40.800 0.008 0.000 0.902 14 D HN 0.460 nan 8.370 nan 0.000 0.530 15 T N -1.664 112.896 114.554 0.009 0.000 3.048 15 T HA 0.090 4.476 4.350 0.060 0.000 0.254 15 T C 0.840 175.544 174.700 0.007 0.000 0.942 15 T CA 0.183 62.287 62.100 0.008 0.000 0.931 15 T CB 1.124 69.998 68.868 0.009 0.000 1.220 15 T HN 0.215 nan 8.240 nan 0.000 0.503 16 T N -0.466 114.093 114.554 0.008 0.000 2.787 16 T HA 0.510 4.897 4.350 0.060 0.000 0.297 16 T C -0.113 174.591 174.700 0.007 0.000 1.221 16 T CA -0.750 61.354 62.100 0.006 0.000 1.006 16 T CB 2.317 71.189 68.868 0.006 0.000 1.328 16 T HN -0.103 nan 8.240 nan 0.000 0.509 17 E N -0.113 120.090 120.200 0.004 0.000 2.442 17 E HA 0.097 4.483 4.350 0.060 0.000 0.195 17 E C 0.190 176.792 176.600 0.004 0.000 1.030 17 E CA 0.048 56.450 56.400 0.003 0.000 0.869 17 E CB 0.240 29.939 29.700 -0.001 0.000 0.857 17 E HN 0.419 nan 8.360 nan 0.000 0.505 18 K N 0.890 121.293 120.400 0.005 0.000 2.440 18 K HA 0.116 4.472 4.320 0.060 0.000 0.270 18 K C -0.409 176.199 176.600 0.014 0.000 0.980 18 K CA 0.288 56.578 56.287 0.006 0.000 0.953 18 K CB 0.562 33.065 32.500 0.005 0.000 0.925 18 K HN -0.133 nan 8.250 nan 0.000 0.497 19 I N 2.263 122.842 120.570 0.016 0.000 2.730 19 I HA 0.339 4.546 4.170 0.060 0.000 0.298 19 I C -0.750 175.391 176.117 0.039 0.000 1.089 19 I CA -0.549 60.768 61.300 0.028 0.000 1.041 19 I CB 1.914 39.928 38.000 0.023 0.000 1.235 19 I HN 0.428 nan 8.210 nan 0.000 0.423 20 I N 4.723 125.330 120.570 0.062 0.000 2.377 20 I HA 0.681 4.887 4.170 0.060 0.000 0.293 20 I C -0.153 176.033 176.117 0.116 0.000 0.987 20 I CA -0.536 60.815 61.300 0.086 0.000 1.185 20 I CB 1.607 39.667 38.000 0.099 0.000 1.341 20 I HN 0.616 nan 8.210 nan 0.000 0.455 21 A N 4.845 127.755 122.820 0.151 0.000 2.318 21 A HA 0.581 4.937 4.320 0.060 0.000 0.317 21 A C -0.581 177.212 177.584 0.348 0.000 1.159 21 A CA -0.498 51.670 52.037 0.218 0.000 0.799 21 A CB 1.001 20.151 19.000 0.249 0.000 1.194 21 A HN 0.683 nan 8.150 nan 0.000 0.479 22 E N 1.958 122.332 120.200 0.290 0.000 2.046 22 E HA 0.421 4.807 4.350 0.060 0.000 0.279 22 E C -1.616 175.187 176.600 0.338 0.000 0.989 22 E CA -0.121 56.474 56.400 0.324 0.000 0.798 22 E CB 0.094 29.927 29.700 0.221 0.000 1.086 22 E HN 0.483 nan 8.360 nan 0.000 0.399 23 Y N 4.442 124.922 120.300 0.300 0.000 2.436 23 Y HA 0.262 4.849 4.550 0.062 0.000 0.343 23 Y C 0.176 176.261 175.900 0.308 0.000 1.008 23 Y CA -0.371 57.932 58.100 0.339 0.000 1.241 23 Y CB 0.406 39.183 38.460 0.529 0.000 1.153 23 Y HN 0.440 nan 8.280 nan 0.000 0.521 24 I N 4.640 125.353 120.570 0.238 0.000 2.377 24 I HA 0.379 4.585 4.170 0.060 0.000 0.293 24 I C -0.592 175.678 176.117 0.255 0.000 0.987 24 I CA -0.702 60.629 61.300 0.052 0.000 1.185 24 I CB 1.030 38.861 38.000 -0.282 0.000 1.341 24 I HN 0.724 nan 8.210 nan 0.000 0.455 25 W N 5.678 126.904 121.300 -0.123 0.000 3.039 25 W HA 0.801 5.497 4.660 0.060 0.000 0.354 25 W C -2.057 174.317 176.519 -0.241 0.000 1.206 25 W CA -1.048 56.196 57.345 -0.168 0.000 1.134 25 W CB 0.486 29.846 29.460 -0.165 0.000 1.493 25 W HN 0.073 nan 8.180 nan 0.000 0.591 26 I N 2.575 123.102 120.570 -0.073 0.000 2.354 26 I HA 0.560 4.766 4.170 0.060 0.000 0.292 26 I C 0.912 176.996 176.117 -0.055 0.000 0.989 26 I CA -0.605 60.530 61.300 -0.275 0.000 1.188 26 I CB 1.162 38.878 38.000 -0.474 0.000 1.342 26 I HN 0.729 nan 8.210 nan 0.000 0.457 27 G N 3.071 111.789 108.800 -0.137 0.000 2.525 27 G HA2 0.328 4.324 3.960 0.060 0.000 0.287 27 G HA3 0.328 4.324 3.960 0.060 0.000 0.287 27 G C 1.062 175.982 174.900 0.032 0.000 1.350 27 G CA -0.048 45.048 45.100 -0.007 0.000 1.039 27 G HN 0.788 nan 8.290 nan 0.000 0.513 28 G N -0.616 108.220 108.800 0.061 0.000 2.462 28 G HA2 -0.194 3.802 3.960 0.060 0.000 0.220 28 G HA3 -0.194 3.802 3.960 0.060 0.000 0.220 28 G C 1.988 176.906 174.900 0.031 0.000 1.121 28 G CA 1.886 47.016 45.100 0.051 0.000 0.758 28 G HN 1.031 nan 8.290 nan 0.000 0.559 29 S N -0.492 115.221 115.700 0.022 0.000 2.522 29 S HA 0.317 4.823 4.470 0.060 0.000 0.227 29 S C 2.087 176.711 174.600 0.039 0.000 0.986 29 S CA 0.978 59.195 58.200 0.029 0.000 0.929 29 S CB -0.215 63.002 63.200 0.029 0.000 0.769 29 S HN 1.549 nan 8.310 nan 0.000 0.529 30 G N 0.815 109.631 108.800 0.026 0.000 2.212 30 G HA2 -0.262 3.734 3.960 0.060 0.000 0.266 30 G HA3 -0.262 3.734 3.960 0.060 0.000 0.266 30 G C 0.701 175.658 174.900 0.094 0.000 0.978 30 G CA 0.740 45.865 45.100 0.042 0.000 0.632 30 G HN 0.494 nan 8.290 nan 0.000 0.537 31 M N 1.341 120.996 119.600 0.093 0.000 2.306 31 M HA 0.209 4.725 4.480 0.060 0.000 0.292 31 M C -0.073 176.300 176.300 0.120 0.000 1.018 31 M CA 0.409 55.815 55.300 0.176 0.000 1.007 31 M CB 0.364 33.051 32.600 0.144 0.000 1.510 31 M HN 0.461 nan 8.290 nan 0.000 0.537 32 D N 1.570 121.975 120.400 0.009 0.000 2.329 32 D HA 0.322 4.998 4.640 0.060 0.000 0.232 32 D C -0.475 175.739 176.300 -0.142 0.000 1.088 32 D CA -0.248 53.731 54.000 -0.036 0.000 0.835 32 D CB 1.655 42.424 40.800 -0.052 0.000 1.078 32 D HN 0.139 nan 8.370 nan 0.000 0.495 33 L N 2.214 123.375 121.223 -0.104 0.000 2.349 33 L HA 0.354 4.730 4.340 0.060 0.000 0.275 33 L C 0.838 177.519 176.870 -0.315 0.000 1.115 33 L CA -0.444 54.290 54.840 -0.177 0.000 0.820 33 L CB 0.697 42.788 42.059 0.054 0.000 1.135 33 L HN 0.170 nan 8.230 nan 0.000 0.445 34 R N 1.974 122.078 120.500 -0.660 0.000 2.807 34 R HA 0.748 5.125 4.340 0.060 0.000 0.276 34 R C -0.966 174.716 176.300 -1.029 0.000 0.979 34 R CA -0.732 54.780 56.100 -0.981 0.000 0.928 34 R CB 2.155 31.453 30.300 -1.670 0.000 1.191 34 R HN 0.727 nan 8.270 nan 0.000 0.471 35 S N 0.165 115.469 115.700 -0.659 0.000 2.552 35 S HA 0.644 5.150 4.470 0.060 0.000 0.272 35 S C -1.316 173.313 174.600 0.048 0.000 1.150 35 S CA -0.997 57.080 58.200 -0.205 0.000 0.849 35 S CB 2.413 65.655 63.200 0.071 0.000 1.113 35 S HN 0.670 nan 8.310 nan 0.000 0.458 36 K N 0.416 120.992 120.400 0.293 0.000 2.533 36 K HA 0.889 5.246 4.320 0.060 0.000 0.272 36 K C -1.240 175.615 176.600 0.425 0.000 0.985 36 K CA -1.205 55.249 56.287 0.278 0.000 0.876 36 K CB 1.737 34.348 32.500 0.184 0.000 1.452 36 K HN 1.050 nan 8.250 nan 0.000 0.439 37 A N 1.343 124.402 122.820 0.399 0.000 2.365 37 A HA 0.758 5.114 4.320 0.060 0.000 0.318 37 A C -1.050 176.748 177.584 0.357 0.000 1.091 37 A CA -0.996 51.270 52.037 0.382 0.000 0.763 37 A CB 1.175 20.324 19.000 0.248 0.000 1.248 37 A HN 0.864 nan 8.150 nan 0.000 0.442 38 R N 0.417 121.014 120.500 0.161 0.000 2.771 38 R HA 0.733 5.109 4.340 0.060 0.000 0.274 38 R C -1.321 174.944 176.300 -0.058 0.000 0.987 38 R CA -0.510 55.534 56.100 -0.093 0.000 0.908 38 R CB 1.302 31.179 30.300 -0.704 0.000 1.213 38 R HN 0.436 nan 8.270 nan 0.000 0.468 39 T N 3.194 117.709 114.554 -0.065 0.000 2.817 39 T HA 0.386 4.772 4.350 0.060 0.000 0.293 39 T C 0.051 174.709 174.700 -0.070 0.000 0.964 39 T CA -0.465 61.614 62.100 -0.035 0.000 1.085 39 T CB 0.586 69.443 68.868 -0.018 0.000 0.921 39 T HN 0.274 nan 8.240 nan 0.000 0.502 40 L N 4.346 125.546 121.223 -0.038 0.000 2.341 40 L HA 0.366 4.742 4.340 0.060 0.000 0.267 40 L C -1.663 175.191 176.870 -0.026 0.000 1.009 40 L CA -2.677 52.136 54.840 -0.043 0.000 0.819 40 L CB 2.295 44.340 42.059 -0.023 0.000 1.323 40 L HN 0.351 nan 8.230 nan 0.000 0.425 41 P HA -0.027 nan 4.420 nan 0.000 0.220 41 P C 0.293 177.585 177.300 -0.013 0.000 1.148 41 P CA 0.548 63.635 63.100 -0.021 0.000 0.803 41 P CB 0.355 32.040 31.700 -0.025 0.000 0.782 42 G N -2.420 106.373 108.800 -0.012 0.000 2.550 42 G HA2 0.428 4.424 3.960 0.060 0.000 0.293 42 G HA3 0.428 4.424 3.960 0.060 0.000 0.293 42 G C -3.288 171.608 174.900 -0.008 0.000 1.402 42 G CA -1.028 44.067 45.100 -0.008 0.000 0.784 42 G HN -0.355 nan 8.290 nan 0.000 0.482 43 P HA 0.345 nan 4.420 nan 0.000 0.266 43 P C -0.570 176.720 177.300 -0.017 0.000 1.186 43 P CA -0.068 63.026 63.100 -0.010 0.000 0.767 43 P CB 0.968 32.661 31.700 -0.012 0.000 0.820 44 V N 2.146 122.048 119.914 -0.021 0.000 2.733 44 V HA 0.276 4.432 4.120 0.060 0.000 0.306 44 V C 0.609 176.678 176.094 -0.043 0.000 1.084 44 V CA -0.325 61.958 62.300 -0.029 0.000 0.905 44 V CB 2.096 33.904 31.823 -0.026 0.000 1.010 44 V HN 0.622 nan 8.190 nan 0.000 0.424 45 T N -0.419 114.106 114.554 -0.050 0.000 2.975 45 T HA 0.166 4.552 4.350 0.060 0.000 0.257 45 T C 0.062 174.716 174.700 -0.076 0.000 1.003 45 T CA 0.021 62.081 62.100 -0.066 0.000 0.932 45 T CB 0.252 69.083 68.868 -0.062 0.000 1.087 45 T HN 0.644 nan 8.240 nan 0.000 0.512 46 D N 1.749 122.111 120.400 -0.063 0.000 2.344 46 D HA 0.385 5.061 4.640 0.060 0.000 0.239 46 D C -1.880 174.383 176.300 -0.061 0.000 1.064 46 D CA -2.525 51.437 54.000 -0.062 0.000 0.829 46 D CB 2.066 42.837 40.800 -0.048 0.000 1.129 46 D HN -0.245 nan 8.370 nan 0.000 0.506 47 P HA -0.228 nan 4.420 nan 0.000 0.218 47 P C 1.063 178.337 177.300 -0.044 0.000 1.154 47 P CA 1.429 64.492 63.100 -0.062 0.000 0.872 47 P CB -0.001 31.666 31.700 -0.054 0.000 0.790 48 S N -1.374 114.302 115.700 -0.041 0.000 2.515 48 S HA -0.015 4.491 4.470 0.060 0.000 0.231 48 S C 1.464 176.039 174.600 -0.041 0.000 0.987 48 S CA 0.661 58.836 58.200 -0.042 0.000 0.936 48 S CB -0.708 62.467 63.200 -0.041 0.000 0.766 48 S HN 0.248 nan 8.310 nan 0.000 0.528 49 K N 0.500 120.878 120.400 -0.037 0.000 2.404 49 K HA 0.324 4.680 4.320 0.060 0.000 0.194 49 K C -0.159 176.426 176.600 -0.024 0.000 1.023 49 K CA -0.035 56.233 56.287 -0.032 0.000 1.094 49 K CB 0.006 32.487 32.500 -0.032 0.000 0.841 49 K HN 0.374 nan 8.250 nan 0.000 0.523 50 L N 3.074 124.287 121.223 -0.017 0.000 2.312 50 L HA 0.255 4.631 4.340 0.060 0.000 0.281 50 L C -2.013 174.880 176.870 0.038 0.000 1.070 50 L CA -2.282 52.568 54.840 0.016 0.000 0.805 50 L CB 0.495 42.562 42.059 0.012 0.000 1.174 50 L HN -0.070 nan 8.230 nan 0.000 0.434 51 P HA 0.118 nan 4.420 nan 0.000 0.272 51 P C -0.869 176.513 177.300 0.136 0.000 1.223 51 P CA -0.340 62.780 63.100 0.033 0.000 0.784 51 P CB 0.685 32.360 31.700 -0.043 0.000 0.923 52 K N 0.622 121.084 120.400 0.103 0.000 2.149 52 K HA 0.335 4.691 4.320 0.060 0.000 0.245 52 K C -0.325 176.439 176.600 0.274 0.000 1.024 52 K CA 0.136 56.546 56.287 0.204 0.000 0.899 52 K CB 0.366 32.922 32.500 0.093 0.000 1.038 52 K HN 0.474 nan 8.250 nan 0.000 0.496 53 W N 0.521 121.873 121.300 0.086 0.000 2.961 53 W HA 0.289 4.984 4.660 0.059 0.000 0.368 53 W C -1.470 175.025 176.519 -0.040 0.000 1.213 53 W CA -0.687 56.626 57.345 -0.053 0.000 1.173 53 W CB 0.824 30.114 29.460 -0.283 0.000 1.487 53 W HN 0.786 nan 8.180 nan 0.000 0.585 54 N N 0.695 119.322 118.700 -0.121 0.000 2.831 54 N HA 0.611 5.387 4.740 0.060 0.000 0.276 54 N C -1.635 173.540 175.510 -0.557 0.000 1.416 54 N CA -0.383 52.474 53.050 -0.321 0.000 0.799 54 N CB 3.018 41.373 38.487 -0.221 0.000 1.554 54 N HN 0.453 nan 8.380 nan 0.000 0.541 55 Y N -2.720 117.254 120.300 -0.542 0.000 2.705 55 Y HA 0.428 5.014 4.550 0.061 0.000 0.332 55 Y C -1.498 174.238 175.900 -0.273 0.000 1.221 55 Y CA -1.187 56.611 58.100 -0.504 0.000 1.059 55 Y CB 0.523 38.559 38.460 -0.707 0.000 1.298 55 Y HN 0.404 nan 8.280 nan 0.000 0.459 56 D N 0.929 121.365 120.400 0.060 0.000 2.383 56 D HA 0.214 4.890 4.640 0.060 0.000 0.245 56 D C 1.143 177.527 176.300 0.139 0.000 1.263 56 D CA 0.731 54.745 54.000 0.025 0.000 0.936 56 D CB 0.962 41.796 40.800 0.057 0.000 1.053 56 D HN 0.922 nan 8.370 nan 0.000 0.507 57 G N 2.180 110.915 108.800 -0.109 0.000 2.471 57 G HA2 -0.236 3.760 3.960 0.060 0.000 0.219 57 G HA3 -0.236 3.760 3.960 0.060 0.000 0.219 57 G C 1.427 176.372 174.900 0.074 0.000 1.125 57 G CA 0.851 45.957 45.100 0.009 0.000 0.775 57 G HN 0.538 nan 8.290 nan 0.000 0.548 58 S N -0.303 115.413 115.700 0.027 0.000 2.555 58 S HA 0.091 4.597 4.470 0.060 0.000 0.230 58 S C 1.955 176.588 174.600 0.054 0.000 0.978 58 S CA 1.253 59.470 58.200 0.028 0.000 0.934 58 S CB 0.014 63.216 63.200 0.003 0.000 0.766 58 S HN 0.102 nan 8.310 nan 0.000 0.533 59 S N 1.020 116.775 115.700 0.091 0.000 2.540 59 S HA 0.143 4.649 4.470 0.060 0.000 0.218 59 S C 1.248 175.912 174.600 0.105 0.000 0.977 59 S CA 0.510 58.763 58.200 0.088 0.000 0.918 59 S CB 0.452 63.706 63.200 0.089 0.000 0.806 59 S HN 0.889 nan 8.310 nan 0.000 0.496 60 T N -2.008 112.638 114.554 0.154 0.000 3.200 60 T HA 0.448 4.834 4.350 0.060 0.000 0.284 60 T C 1.072 175.843 174.700 0.118 0.000 1.009 60 T CA 0.349 62.539 62.100 0.151 0.000 0.907 60 T CB 0.366 69.397 68.868 0.272 0.000 1.120 60 T HN 0.321 nan 8.240 nan 0.000 0.534 61 G N 1.683 110.534 108.800 0.086 0.000 2.273 61 G HA2 -0.269 3.727 3.960 0.060 0.000 0.280 61 G HA3 -0.269 3.727 3.960 0.060 0.000 0.280 61 G C 0.277 175.212 174.900 0.059 0.000 1.047 61 G CA 0.559 45.693 45.100 0.057 0.000 0.869 61 G HN 0.612 nan 8.290 nan 0.000 0.502 62 Q N -1.464 118.379 119.800 0.072 0.000 2.140 62 Q HA 0.597 4.973 4.340 0.060 0.000 0.227 62 Q C 0.652 176.648 176.000 -0.006 0.000 0.798 62 Q CA 0.624 56.457 55.803 0.050 0.000 0.987 62 Q CB 1.359 30.166 28.738 0.116 0.000 1.161 62 Q HN 1.197 nan 8.270 nan 0.000 0.480 63 A N 1.331 124.144 122.820 -0.011 0.000 2.608 63 A HA 0.663 5.020 4.320 0.060 0.000 0.292 63 A C -2.903 174.665 177.584 -0.026 0.000 1.066 63 A CA -1.204 50.807 52.037 -0.043 0.000 0.676 63 A CB 1.112 20.058 19.000 -0.091 0.000 1.277 63 A HN -0.146 nan 8.150 nan 0.000 0.413 64 P HA 0.307 nan 4.420 nan 0.000 0.278 64 P C 1.034 178.319 177.300 -0.025 0.000 1.258 64 P CA 0.365 63.453 63.100 -0.022 0.000 0.811 64 P CB 0.914 32.602 31.700 -0.021 0.000 1.063 65 G N 1.352 110.142 108.800 -0.017 0.000 2.442 65 G HA2 -0.248 3.748 3.960 0.060 0.000 0.219 65 G HA3 -0.248 3.748 3.960 0.060 0.000 0.219 65 G C 0.917 175.804 174.900 -0.022 0.000 1.141 65 G CA 0.691 45.781 45.100 -0.017 0.000 0.763 65 G HN 0.511 nan 8.290 nan 0.000 0.554 66 E N -0.128 120.059 120.200 -0.022 0.000 2.358 66 E HA 0.103 4.489 4.350 0.060 0.000 0.195 66 E C 0.361 176.944 176.600 -0.030 0.000 1.010 66 E CA 0.736 57.122 56.400 -0.022 0.000 0.856 66 E CB 0.257 29.947 29.700 -0.018 0.000 0.795 66 E HN 0.346 nan 8.360 nan 0.000 0.504 67 D N -0.656 119.722 120.400 -0.037 0.000 2.656 67 D HA 0.117 4.793 4.640 0.060 0.000 0.303 67 D C 0.164 176.423 176.300 -0.068 0.000 1.199 67 D CA -0.055 53.916 54.000 -0.048 0.000 0.797 67 D CB 0.134 40.908 40.800 -0.043 0.000 1.170 67 D HN -0.033 nan 8.370 nan 0.000 0.509 68 S N 0.316 115.970 115.700 -0.076 0.000 2.503 68 S HA 0.126 4.632 4.470 0.060 0.000 0.217 68 S C 0.646 175.148 174.600 -0.162 0.000 0.999 68 S CA -0.185 57.958 58.200 -0.095 0.000 0.914 68 S CB -0.001 63.159 63.200 -0.068 0.000 0.782 68 S HN 0.270 nan 8.310 nan 0.000 0.520 69 E N 1.308 121.407 120.200 -0.168 0.000 2.316 69 E HA 0.469 4.855 4.350 0.060 0.000 0.275 69 E C -1.194 175.217 176.600 -0.316 0.000 1.029 69 E CA -0.362 55.894 56.400 -0.241 0.000 0.871 69 E CB 1.513 31.113 29.700 -0.166 0.000 1.022 69 E HN 0.112 nan 8.360 nan 0.000 0.418 70 V N 4.298 123.888 119.914 -0.539 0.000 2.789 70 V HA 0.343 4.499 4.120 0.060 0.000 0.311 70 V C -0.404 175.364 176.094 -0.543 0.000 1.073 70 V CA -0.921 61.023 62.300 -0.594 0.000 0.921 70 V CB 1.917 33.204 31.823 -0.894 0.000 1.009 70 V HN 0.543 nan 8.190 nan 0.000 0.426 71 I N 4.473 124.891 120.570 -0.254 0.000 2.412 71 I HA 0.482 4.688 4.170 0.060 0.000 0.296 71 I C -0.392 175.766 176.117 0.067 0.000 0.987 71 I CA -0.505 60.771 61.300 -0.040 0.000 1.180 71 I CB 1.622 39.692 38.000 0.117 0.000 1.340 71 I HN 0.387 nan 8.210 nan 0.000 0.455 72 L N 6.258 127.599 121.223 0.196 0.000 2.287 72 L HA 0.354 4.730 4.340 0.060 0.000 0.287 72 L C -1.040 176.164 176.870 0.556 0.000 1.022 72 L CA -0.700 54.327 54.840 0.311 0.000 0.814 72 L CB 0.896 43.140 42.059 0.308 0.000 1.217 72 L HN 0.324 nan 8.230 nan 0.000 0.420 73 Y N 3.742 124.196 120.300 0.257 0.000 2.385 73 Y HA 0.356 4.942 4.550 0.060 0.000 0.341 73 Y C -2.075 173.920 175.900 0.157 0.000 0.965 73 Y CA -3.784 54.430 58.100 0.190 0.000 1.180 73 Y CB 0.674 39.244 38.460 0.184 0.000 1.139 73 Y HN 0.364 nan 8.280 nan 0.000 0.502 74 P HA 0.038 nan 4.420 nan 0.000 0.264 74 P C 0.207 177.562 177.300 0.091 0.000 1.193 74 P CA 0.334 63.477 63.100 0.072 0.000 0.763 74 P CB 0.919 32.610 31.700 -0.015 0.000 0.810 75 Q N 1.453 121.302 119.800 0.081 0.000 2.404 75 Q HA 0.370 4.746 4.340 0.060 0.000 0.262 75 Q C 0.266 176.286 176.000 0.033 0.000 0.846 75 Q CA 0.435 56.291 55.803 0.088 0.000 0.978 75 Q CB 0.944 29.767 28.738 0.142 0.000 1.156 75 Q HN 0.502 nan 8.270 nan 0.000 0.548 76 A N 0.727 123.553 122.820 0.009 0.000 2.549 76 A HA 0.732 5.088 4.320 0.060 0.000 0.297 76 A C -1.240 176.217 177.584 -0.213 0.000 1.061 76 A CA -0.528 51.438 52.037 -0.119 0.000 0.690 76 A CB 1.309 20.288 19.000 -0.035 0.000 1.287 76 A HN 0.115 nan 8.150 nan 0.000 0.402 77 I N 1.412 121.720 120.570 -0.436 0.000 2.474 77 I HA 0.614 4.821 4.170 0.060 0.000 0.294 77 I C -1.256 174.488 176.117 -0.623 0.000 1.005 77 I CA -0.373 60.727 61.300 -0.334 0.000 1.113 77 I CB 1.702 39.574 38.000 -0.213 0.000 1.289 77 I HN 0.622 nan 8.210 nan 0.000 0.436 78 F N 3.402 123.330 119.950 -0.036 0.000 2.620 78 F HA 0.481 5.043 4.527 0.057 0.000 0.320 78 F C -0.027 175.753 175.800 -0.032 0.000 1.069 78 F CA -1.044 56.933 58.000 -0.038 0.000 0.953 78 F CB 1.259 40.247 39.000 -0.021 0.000 1.322 78 F HN 0.176 nan 8.300 nan 0.000 0.479 79 K N 0.593 121.067 120.400 0.123 0.000 2.295 79 K HA 0.137 4.493 4.320 0.060 0.000 0.270 79 K C -0.806 175.911 176.600 0.195 0.000 1.011 79 K CA -0.459 55.871 56.287 0.073 0.000 0.953 79 K CB 0.409 32.809 32.500 -0.167 0.000 0.956 79 K HN 0.418 nan 8.250 nan 0.000 0.477 80 D N 3.611 124.139 120.400 0.213 0.000 2.347 80 D HA 0.084 4.760 4.640 0.060 0.000 0.235 80 D C -1.708 174.655 176.300 0.105 0.000 1.149 80 D CA -2.350 51.760 54.000 0.182 0.000 0.850 80 D CB 1.225 42.145 40.800 0.200 0.000 1.061 80 D HN 0.216 nan 8.370 nan 0.000 0.487 81 P HA -0.017 nan 4.420 nan 0.000 0.233 81 P C 0.997 177.926 177.300 -0.618 0.000 1.167 81 P CA 0.532 63.294 63.100 -0.564 0.000 0.770 81 P CB 0.086 31.360 31.700 -0.709 0.000 0.837 82 F N 0.330 120.270 119.950 -0.017 0.000 2.243 82 F HA 0.195 4.759 4.527 0.062 0.000 0.287 82 F C 2.695 178.490 175.800 -0.008 0.000 1.067 82 F CA 0.544 58.532 58.000 -0.020 0.000 1.304 82 F CB -0.652 38.360 39.000 0.020 0.000 1.087 82 F HN -0.310 nan 8.300 nan 0.000 0.513 83 R N 0.140 120.762 120.500 0.202 0.000 2.200 83 R HA 0.125 4.501 4.340 0.060 0.000 0.208 83 R C 0.582 176.930 176.300 0.080 0.000 1.033 83 R CA 0.179 56.359 56.100 0.133 0.000 1.000 83 R CB -0.082 30.307 30.300 0.148 0.000 0.906 83 R HN 0.193 nan 8.270 nan 0.000 0.462 84 R N -1.756 118.783 120.500 0.064 0.000 3.819 84 R HA -0.279 4.097 4.340 0.060 0.000 0.488 84 R C 0.875 177.249 176.300 0.123 0.000 0.241 84 R CA 0.867 57.014 56.100 0.078 0.000 1.530 84 R CB -1.514 28.764 30.300 -0.037 0.000 1.019 84 R HN 0.477 nan 8.270 nan 0.000 0.557 85 G N -0.254 108.618 108.800 0.120 0.000 2.611 85 G HA2 -0.380 3.616 3.960 0.060 0.000 0.301 85 G HA3 -0.380 3.616 3.960 0.060 0.000 0.301 85 G C 0.083 175.036 174.900 0.088 0.000 1.233 85 G CA 0.674 45.827 45.100 0.089 0.000 0.993 85 G HN 0.644 nan 8.290 nan 0.000 0.553 86 N N 2.417 121.153 118.700 0.060 0.000 2.251 86 N HA 0.101 4.877 4.740 0.060 0.000 0.217 86 N C 0.216 175.758 175.510 0.052 0.000 1.124 86 N CA -0.049 53.026 53.050 0.043 0.000 0.843 86 N CB -0.095 38.406 38.487 0.023 0.000 1.024 86 N HN 0.465 nan 8.380 nan 0.000 0.501 87 N N 1.455 120.203 118.700 0.080 0.000 2.467 87 N HA 0.279 5.055 4.740 0.060 0.000 0.262 87 N C 0.412 175.985 175.510 0.104 0.000 1.234 87 N CA 0.082 53.188 53.050 0.093 0.000 0.952 87 N CB 1.507 40.060 38.487 0.110 0.000 1.158 87 N HN 0.198 nan 8.380 nan 0.000 0.463 88 I N -2.684 117.950 120.570 0.106 0.000 2.969 88 I HA 0.526 4.732 4.170 0.060 0.000 0.307 88 I C -1.112 175.078 176.117 0.122 0.000 1.149 88 I CA -1.088 60.272 61.300 0.099 0.000 1.008 88 I CB 1.715 39.743 38.000 0.046 0.000 1.232 88 I HN 0.124 nan 8.210 nan 0.000 0.435 89 L N 3.971 125.275 121.223 0.134 0.000 2.331 89 L HA 0.740 5.116 4.340 0.060 0.000 0.275 89 L C -0.821 176.105 176.870 0.092 0.000 1.022 89 L CA -1.184 53.724 54.840 0.113 0.000 0.812 89 L CB 1.974 44.107 42.059 0.125 0.000 1.257 89 L HN 0.404 nan 8.230 nan 0.000 0.435 90 V N 3.057 122.971 119.914 0.000 0.000 2.419 90 V HA 0.262 4.418 4.120 0.060 0.000 0.287 90 V C -0.067 176.012 176.094 -0.025 0.000 1.017 90 V CA -0.397 61.850 62.300 -0.087 0.000 0.844 90 V CB 1.511 33.078 31.823 -0.428 0.000 1.011 90 V HN 0.715 nan 8.190 nan 0.000 0.429 91 M N 5.260 124.922 119.600 0.104 0.000 2.217 91 M HA 0.435 4.951 4.480 0.060 0.000 0.352 91 M C -0.304 176.073 176.300 0.128 0.000 1.376 91 M CA 0.703 56.086 55.300 0.139 0.000 1.107 91 M CB 0.127 32.885 32.600 0.262 0.000 1.723 91 M HN 0.752 nan 8.290 nan 0.000 0.461 92 C N 2.582 121.977 119.300 0.158 0.000 2.967 92 C HA 0.832 5.328 4.460 0.060 0.000 0.372 92 C C -0.486 174.608 174.990 0.174 0.000 1.455 92 C CA -0.636 58.499 59.018 0.195 0.000 1.638 92 C CB 2.136 30.031 27.740 0.259 0.000 2.096 92 C HN 0.816 nan 8.230 nan 0.000 0.466 93 D N -0.937 119.567 120.400 0.173 0.000 2.859 93 D HA 0.544 5.220 4.640 0.060 0.000 0.223 93 D C -1.553 174.716 176.300 -0.052 0.000 1.218 93 D CA -0.070 53.966 54.000 0.059 0.000 0.850 93 D CB 1.646 42.581 40.800 0.225 0.000 1.656 93 D HN 0.663 nan 8.370 nan 0.000 0.484 94 C N 2.835 121.935 119.300 -0.335 0.000 2.417 94 C HA 0.732 5.228 4.460 0.060 0.000 0.324 94 C C -0.944 173.591 174.990 -0.759 0.000 1.240 94 C CA -0.600 58.203 59.018 -0.359 0.000 1.632 94 C CB -0.275 27.382 27.740 -0.138 0.000 2.241 94 C HN 0.481 nan 8.230 nan 0.000 0.499 95 Y N 0.151 120.243 120.300 -0.347 0.000 2.553 95 Y HA 0.523 5.109 4.550 0.060 0.000 0.347 95 Y C 0.831 176.583 175.900 -0.246 0.000 1.019 95 Y CA -0.687 57.195 58.100 -0.364 0.000 1.032 95 Y CB 1.394 39.507 38.460 -0.577 0.000 1.284 95 Y HN 0.718 nan 8.280 nan 0.000 0.466 96 T N -1.433 113.096 114.554 -0.042 0.000 2.802 96 T HA 0.143 4.530 4.350 0.060 0.000 0.305 96 T C -2.073 172.621 174.700 -0.011 0.000 1.053 96 T CA -1.378 60.690 62.100 -0.053 0.000 1.058 96 T CB 0.979 69.816 68.868 -0.052 0.000 0.988 96 T HN 0.379 nan 8.240 nan 0.000 0.539 97 P HA 0.088 nan 4.420 nan 0.000 0.222 97 P C 1.303 178.608 177.300 0.009 0.000 1.147 97 P CA 0.905 64.000 63.100 -0.007 0.000 0.790 97 P CB -0.272 31.412 31.700 -0.027 0.000 0.780 98 A N -0.738 122.082 122.820 0.000 0.000 2.209 98 A HA 0.332 4.689 4.320 0.060 0.000 0.212 98 A C 1.790 179.384 177.584 0.017 0.000 1.158 98 A CA 1.086 53.125 52.037 0.004 0.000 0.742 98 A CB -1.364 17.632 19.000 -0.006 0.000 0.790 98 A HN 0.269 nan 8.150 nan 0.000 0.472 99 G N -1.076 107.746 108.800 0.037 0.000 2.175 99 G HA2 -0.186 3.810 3.960 0.060 0.000 0.244 99 G HA3 -0.186 3.810 3.960 0.060 0.000 0.244 99 G C -0.178 174.757 174.900 0.059 0.000 0.982 99 G CA 0.138 45.264 45.100 0.043 0.000 0.641 99 G HN 0.496 nan 8.290 nan 0.000 0.527 100 E N 1.941 122.160 120.200 0.033 0.000 2.316 100 E HA 0.307 4.693 4.350 0.060 0.000 0.275 100 E C -2.220 174.337 176.600 -0.071 0.000 1.029 100 E CA -1.623 54.757 56.400 -0.034 0.000 0.871 100 E CB 1.236 30.898 29.700 -0.063 0.000 1.022 100 E HN 0.300 nan 8.360 nan 0.000 0.418 101 P HA 0.078 nan 4.420 nan 0.000 0.271 101 P C 0.242 177.319 177.300 -0.372 0.000 1.216 101 P CA -0.119 62.613 63.100 -0.612 0.000 0.771 101 P CB 0.379 31.608 31.700 -0.784 0.000 0.864 102 I N 1.242 121.598 120.570 -0.355 0.000 2.823 102 I HA 0.261 4.467 4.170 0.060 0.000 0.290 102 I C -1.524 174.501 176.117 -0.153 0.000 1.091 102 I CA -2.444 58.734 61.300 -0.204 0.000 1.365 102 I CB -0.179 37.720 38.000 -0.168 0.000 1.427 102 I HN 0.098 nan 8.210 nan 0.000 0.583 103 P HA -0.157 nan 4.420 nan 0.000 0.218 103 P C 1.127 178.404 177.300 -0.039 0.000 1.146 103 P CA 1.643 64.711 63.100 -0.054 0.000 0.813 103 P CB -0.225 31.456 31.700 -0.031 0.000 0.778 104 T N -5.393 109.135 114.554 -0.042 0.000 3.107 104 T HA 0.019 4.406 4.350 0.060 0.000 0.249 104 T C 0.623 175.301 174.700 -0.037 0.000 1.096 104 T CA -0.325 61.764 62.100 -0.018 0.000 1.012 104 T CB -1.095 67.773 68.868 -0.000 0.000 0.977 104 T HN 0.109 nan 8.240 nan 0.000 0.527 105 N N 1.569 120.213 118.700 -0.094 0.000 2.448 105 N HA 0.109 4.885 4.740 0.060 0.000 0.250 105 N C 0.926 176.397 175.510 -0.065 0.000 1.136 105 N CA -0.531 52.436 53.050 -0.138 0.000 0.953 105 N CB 0.247 38.544 38.487 -0.316 0.000 1.251 105 N HN 0.002 nan 8.380 nan 0.000 0.502 106 K N 2.359 122.760 120.400 0.002 0.000 2.374 106 K HA 0.009 4.366 4.320 0.060 0.000 0.196 106 K C 1.471 178.039 176.600 -0.053 0.000 1.023 106 K CA -0.006 56.317 56.287 0.060 0.000 1.103 106 K CB 0.248 32.861 32.500 0.189 0.000 0.848 106 K HN 0.542 nan 8.250 nan 0.000 0.528 107 R N 0.117 120.430 120.500 -0.311 0.000 2.092 107 R HA -0.122 4.254 4.340 0.060 0.000 0.231 107 R C 1.901 178.087 176.300 -0.190 0.000 1.119 107 R CA 1.084 56.785 56.100 -0.666 0.000 0.970 107 R CB -0.168 29.665 30.300 -0.779 0.000 0.864 107 R HN 0.154 nan 8.270 nan 0.000 0.440 108 Y N 1.025 121.223 120.300 -0.170 0.000 2.049 108 Y HA -0.301 4.285 4.550 0.061 0.000 0.277 108 Y C 2.485 178.378 175.900 -0.011 0.000 1.143 108 Y CA 2.398 60.468 58.100 -0.051 0.000 1.115 108 Y CB -0.338 38.088 38.460 -0.058 0.000 0.975 108 Y HN 0.063 nan 8.280 nan 0.000 0.487 109 S N 0.569 116.307 115.700 0.064 0.000 2.368 109 S HA -0.367 4.140 4.470 0.060 0.000 0.226 109 S C 2.194 176.759 174.600 -0.058 0.000 1.044 109 S CA 1.507 59.695 58.200 -0.019 0.000 1.062 109 S CB -1.117 62.109 63.200 0.044 0.000 0.931 109 S HN 0.668 nan 8.310 nan 0.000 0.440 110 A N 1.541 124.362 122.820 0.002 0.000 1.933 110 A HA 0.098 4.454 4.320 0.060 0.000 0.218 110 A C 2.388 180.075 177.584 0.172 0.000 1.175 110 A CA 1.810 53.898 52.037 0.085 0.000 0.628 110 A CB -1.145 18.000 19.000 0.242 0.000 0.814 110 A HN 0.552 nan 8.150 nan 0.000 0.444 111 A N -0.320 122.551 122.820 0.086 0.000 1.877 111 A HA -0.169 4.187 4.320 0.060 0.000 0.216 111 A C 2.142 179.745 177.584 0.031 0.000 1.186 111 A CA 1.786 53.885 52.037 0.103 0.000 0.620 111 A CB -0.477 18.527 19.000 0.007 0.000 0.822 111 A HN 0.451 nan 8.150 nan 0.000 0.443 112 K N -0.445 119.877 120.400 -0.129 0.000 2.015 112 K HA -0.198 4.158 4.320 0.060 0.000 0.216 112 K C 1.902 178.465 176.600 -0.062 0.000 1.052 112 K CA 2.007 58.214 56.287 -0.134 0.000 0.937 112 K CB -0.586 31.789 32.500 -0.208 0.000 0.719 112 K HN 0.592 nan 8.250 nan 0.000 0.446 113 I N -0.013 120.494 120.570 -0.105 0.000 2.208 113 I HA -0.275 3.931 4.170 0.060 0.000 0.245 113 I C 1.994 178.022 176.117 -0.148 0.000 1.097 113 I CA 1.376 62.573 61.300 -0.172 0.000 1.363 113 I CB -0.288 37.519 38.000 -0.321 0.000 1.051 113 I HN 0.047 nan 8.210 nan 0.000 0.413 114 F N 0.169 120.159 119.950 0.068 0.000 2.710 114 F HA -0.031 4.534 4.527 0.062 0.000 0.298 114 F C 2.533 178.379 175.800 0.076 0.000 1.137 114 F CA 0.581 58.642 58.000 0.102 0.000 1.444 114 F CB -0.425 38.652 39.000 0.128 0.000 1.111 114 F HN -0.075 nan 8.300 nan 0.000 0.580 115 S N -0.933 114.876 115.700 0.182 0.000 2.371 115 S HA -0.080 4.426 4.470 0.060 0.000 0.221 115 S C 1.035 175.685 174.600 0.082 0.000 1.036 115 S CA 0.437 58.706 58.200 0.114 0.000 0.965 115 S CB -0.423 62.815 63.200 0.064 0.000 0.845 115 S HN 0.301 nan 8.310 nan 0.000 0.475 116 S N 3.218 118.951 115.700 0.055 0.000 2.931 116 S HA -0.017 4.489 4.470 0.060 0.000 0.342 116 S C -1.850 172.786 174.600 0.060 0.000 1.220 116 S CA -0.793 57.432 58.200 0.042 0.000 1.045 116 S CB 0.495 63.708 63.200 0.021 0.000 0.758 116 S HN 0.049 nan 8.310 nan 0.000 0.508 117 P HA -0.099 nan 4.420 nan 0.000 0.221 117 P C 1.451 178.785 177.300 0.057 0.000 1.150 117 P CA 0.982 64.115 63.100 0.055 0.000 0.800 117 P CB 0.005 31.730 31.700 0.041 0.000 0.787 118 E N -0.191 120.041 120.200 0.053 0.000 2.347 118 E HA -0.052 4.334 4.350 0.060 0.000 0.196 118 E C 1.612 178.255 176.600 0.072 0.000 1.008 118 E CA 0.940 57.372 56.400 0.054 0.000 0.852 118 E CB -1.123 28.605 29.700 0.046 0.000 0.783 118 E HN 0.115 nan 8.360 nan 0.000 0.505 119 V N 1.818 121.785 119.914 0.088 0.000 2.374 119 V HA -0.031 4.125 4.120 0.060 0.000 0.241 119 V C 2.686 178.874 176.094 0.157 0.000 1.034 119 V CA 1.477 63.853 62.300 0.127 0.000 1.037 119 V CB -0.787 31.104 31.823 0.114 0.000 0.682 119 V HN 0.381 nan 8.190 nan 0.000 0.463 120 A N 0.430 123.340 122.820 0.150 0.000 1.917 120 A HA -0.238 4.119 4.320 0.060 0.000 0.219 120 A C 2.409 180.055 177.584 0.103 0.000 1.182 120 A CA 2.478 54.603 52.037 0.147 0.000 0.633 120 A CB -0.898 18.175 19.000 0.122 0.000 0.819 120 A HN 0.601 nan 8.150 nan 0.000 0.448 121 A N -0.669 122.197 122.820 0.077 0.000 1.883 121 A HA -0.196 4.160 4.320 0.060 0.000 0.217 121 A C 1.940 179.544 177.584 0.033 0.000 1.186 121 A CA 1.751 53.817 52.037 0.049 0.000 0.624 121 A CB -0.467 18.556 19.000 0.039 0.000 0.822 121 A HN 0.492 nan 8.150 nan 0.000 0.444 122 E N -0.597 119.629 120.200 0.043 0.000 2.338 122 E HA -0.099 4.288 4.350 0.060 0.000 0.197 122 E C 0.075 176.660 176.600 -0.025 0.000 1.007 122 E CA 0.497 56.904 56.400 0.011 0.000 0.849 122 E CB -0.223 29.503 29.700 0.043 0.000 0.774 122 E HN 0.682 nan 8.360 nan 0.000 0.506 123 E N 0.956 121.182 120.200 0.043 0.000 2.369 123 E HA -0.162 4.224 4.350 0.060 0.000 0.165 123 E C -2.417 174.182 176.600 -0.002 0.000 1.622 123 E CA -0.260 56.175 56.400 0.058 0.000 0.660 123 E CB -0.271 29.440 29.700 0.019 0.000 1.085 123 E HN 0.068 nan 8.360 nan 0.000 0.346 124 P HA 0.183 nan 4.420 nan 0.000 0.279 124 P C -0.666 176.704 177.300 0.117 0.000 1.239 124 P CA -0.078 63.025 63.100 0.004 0.000 0.789 124 P CB 0.418 32.269 31.700 0.251 0.000 0.933 125 W N 2.474 123.541 121.300 -0.388 0.000 2.632 125 W HA 0.422 5.116 4.660 0.055 0.000 0.328 125 W C -0.704 175.552 176.519 -0.437 0.000 1.044 125 W CA -0.119 57.054 57.345 -0.286 0.000 1.225 125 W CB 0.751 30.088 29.460 -0.204 0.000 1.396 125 W HN 0.323 nan 8.180 nan 0.000 0.499 126 Y N 0.802 121.223 120.300 0.202 0.000 2.446 126 Y HA 0.651 5.237 4.550 0.059 0.000 0.345 126 Y C 0.723 176.616 175.900 -0.013 0.000 0.984 126 Y CA -1.323 56.848 58.100 0.117 0.000 1.058 126 Y CB 2.284 40.808 38.460 0.107 0.000 1.220 126 Y HN 0.494 nan 8.280 nan 0.000 0.455 127 G N 3.086 111.950 108.800 0.106 0.000 2.744 127 G HA2 0.510 4.506 3.960 0.060 0.000 0.309 127 G HA3 0.510 4.506 3.960 0.060 0.000 0.309 127 G C -1.491 173.415 174.900 0.009 0.000 1.328 127 G CA -0.490 44.605 45.100 -0.008 0.000 1.034 127 G HN 0.617 nan 8.290 nan 0.000 0.518 128 I N -0.091 120.470 120.570 -0.015 0.000 2.359 128 I HA 0.581 4.787 4.170 0.060 0.000 0.294 128 I C -0.314 175.727 176.117 -0.127 0.000 0.987 128 I CA -0.771 60.488 61.300 -0.068 0.000 1.225 128 I CB 1.513 39.439 38.000 -0.123 0.000 1.366 128 I HN 0.357 nan 8.210 nan 0.000 0.466 129 E N 5.666 125.783 120.200 -0.139 0.000 2.035 129 E HA 0.210 4.596 4.350 0.060 0.000 0.271 129 E C -0.997 175.399 176.600 -0.341 0.000 0.953 129 E CA -0.534 55.742 56.400 -0.207 0.000 0.777 129 E CB 1.005 30.621 29.700 -0.140 0.000 1.104 129 E HN 0.528 nan 8.360 nan 0.000 0.408 130 Q N 3.292 122.768 119.800 -0.539 0.000 2.377 130 Q HA 0.099 4.475 4.340 0.060 0.000 0.249 130 Q C -0.911 174.882 176.000 -0.346 0.000 1.005 130 Q CA 0.045 55.505 55.803 -0.571 0.000 0.912 130 Q CB 0.521 28.637 28.738 -1.037 0.000 1.223 130 Q HN 0.346 nan 8.270 nan 0.000 0.459 131 E N 3.204 123.297 120.200 -0.179 0.000 2.277 131 E HA 0.422 4.809 4.350 0.060 0.000 0.274 131 E C -1.040 175.611 176.600 0.084 0.000 1.022 131 E CA -0.557 55.781 56.400 -0.103 0.000 0.853 131 E CB 0.905 30.508 29.700 -0.162 0.000 1.086 131 E HN 0.642 nan 8.360 nan 0.000 0.397 132 Y N -2.014 118.258 120.300 -0.046 0.000 2.670 132 Y HA 0.585 5.170 4.550 0.057 0.000 0.334 132 Y C -1.026 174.803 175.900 -0.118 0.000 1.185 132 Y CA -1.187 56.839 58.100 -0.123 0.000 1.053 132 Y CB 1.219 39.558 38.460 -0.201 0.000 1.298 132 Y HN 0.195 nan 8.280 nan 0.000 0.459 133 T N 2.943 117.429 114.554 -0.113 0.000 2.848 133 T HA 0.568 4.954 4.350 0.060 0.000 0.285 133 T C -0.794 173.837 174.700 -0.115 0.000 0.995 133 T CA -0.676 61.324 62.100 -0.166 0.000 0.970 133 T CB 1.227 69.949 68.868 -0.243 0.000 0.976 133 T HN 0.622 nan 8.240 nan 0.000 0.441 134 L N 3.652 124.830 121.223 -0.076 0.000 2.292 134 L HA 0.611 4.988 4.340 0.060 0.000 0.284 134 L C -0.499 176.255 176.870 -0.193 0.000 1.065 134 L CA -0.770 54.027 54.840 -0.071 0.000 0.806 134 L CB 0.711 42.794 42.059 0.040 0.000 1.175 134 L HN 0.376 nan 8.230 nan 0.000 0.431 135 L N 2.670 123.782 121.223 -0.185 0.000 2.354 135 L HA 0.453 4.829 4.340 0.060 0.000 0.264 135 L C -0.431 176.352 176.870 -0.144 0.000 1.008 135 L CA -0.858 53.850 54.840 -0.219 0.000 0.819 135 L CB 2.123 44.057 42.059 -0.208 0.000 1.339 135 L HN 0.555 nan 8.230 nan 0.000 0.420 136 Q N 1.884 121.609 119.800 -0.125 0.000 2.313 136 Q HA 0.149 4.525 4.340 0.060 0.000 0.266 136 Q C -0.363 175.601 176.000 -0.060 0.000 0.989 136 Q CA -0.051 55.708 55.803 -0.072 0.000 0.890 136 Q CB 1.227 29.943 28.738 -0.038 0.000 1.200 136 Q HN 0.276 nan 8.270 nan 0.000 0.396 137 K N 2.393 122.759 120.400 -0.057 0.000 2.436 137 K HA -0.151 4.205 4.320 0.060 0.000 0.275 137 K C -0.384 176.190 176.600 -0.044 0.000 0.999 137 K CA 0.387 56.642 56.287 -0.054 0.000 0.980 137 K CB 0.412 32.880 32.500 -0.052 0.000 0.919 137 K HN 0.673 nan 8.250 nan 0.000 0.484 138 D N 0.197 120.571 120.400 -0.043 0.000 3.260 138 D HA -0.234 4.442 4.640 0.060 0.000 0.205 138 D C 1.142 177.420 176.300 -0.038 0.000 1.300 138 D CA 2.616 56.592 54.000 -0.039 0.000 2.160 138 D CB -1.224 39.553 40.800 -0.038 0.000 1.288 138 D HN 0.798 nan 8.370 nan 0.000 0.490 139 T N -1.736 112.798 114.554 -0.034 0.000 3.043 139 T HA 0.015 4.401 4.350 0.060 0.000 0.263 139 T C 0.851 175.554 174.700 0.006 0.000 1.094 139 T CA 1.342 63.423 62.100 -0.032 0.000 1.127 139 T CB -0.014 68.833 68.868 -0.035 0.000 0.905 139 T HN 0.213 nan 8.240 nan 0.000 0.490 140 N N 0.467 119.167 118.700 0.000 0.000 2.725 140 N HA -0.127 4.649 4.740 0.060 0.000 0.249 140 N C -0.852 174.684 175.510 0.043 0.000 1.103 140 N CA 0.751 53.796 53.050 -0.009 0.000 0.707 140 N CB -1.795 36.683 38.487 -0.015 0.000 1.043 140 N HN 0.790 nan 8.380 nan 0.000 0.553 141 W N 0.532 121.683 121.300 -0.248 0.000 2.551 141 W HA 0.379 5.077 4.660 0.062 0.000 0.330 141 W C -2.295 173.946 176.519 -0.463 0.000 1.063 141 W CA -1.923 55.216 57.345 -0.345 0.000 1.222 141 W CB 1.469 30.777 29.460 -0.253 0.000 1.349 141 W HN -0.108 nan 8.180 nan 0.000 0.536 142 P HA -0.106 nan 4.420 nan 0.000 0.265 142 P C 0.115 176.970 177.300 -0.742 0.000 1.187 142 P CA 0.391 62.778 63.100 -1.189 0.000 0.766 142 P CB 0.473 30.768 31.700 -2.342 0.000 0.820 143 L N 2.850 123.819 121.223 -0.423 0.000 2.540 143 L HA -0.007 4.369 4.340 0.060 0.000 0.276 143 L C 1.621 178.312 176.870 -0.298 0.000 1.212 143 L CA 1.639 56.347 54.840 -0.220 0.000 0.893 143 L CB -0.648 41.378 42.059 -0.056 0.000 1.138 143 L HN 0.849 nan 8.230 nan 0.000 0.491 144 G N 3.026 111.592 108.800 -0.391 0.000 2.234 144 G HA2 -0.280 3.716 3.960 0.060 0.000 0.260 144 G HA3 -0.280 3.716 3.960 0.060 0.000 0.260 144 G C -0.318 174.262 174.900 -0.532 0.000 0.987 144 G CA -0.011 44.529 45.100 -0.934 0.000 0.625 144 G HN 0.580 nan 8.290 nan 0.000 0.532 145 W N 2.743 123.712 121.300 -0.552 0.000 2.272 145 W HA 0.569 5.264 4.660 0.059 0.000 0.318 145 W C -1.558 174.908 176.519 -0.089 0.000 1.255 145 W CA -2.470 54.666 57.345 -0.347 0.000 1.200 145 W CB 0.130 29.265 29.460 -0.542 0.000 1.170 145 W HN 0.020 nan 8.180 nan 0.000 0.549 146 P HA 0.133 nan 4.420 nan 0.000 0.271 146 P C -0.169 177.240 177.300 0.180 0.000 1.218 146 P CA -0.106 63.066 63.100 0.121 0.000 0.780 146 P CB 0.893 32.627 31.700 0.057 0.000 0.901 147 I N 1.253 121.844 120.570 0.035 0.000 2.598 147 I HA 0.138 4.344 4.170 0.060 0.000 0.284 147 I C 1.614 177.547 176.117 -0.306 0.000 1.140 147 I CA 0.796 61.994 61.300 -0.170 0.000 1.420 147 I CB -0.756 37.156 38.000 -0.147 0.000 1.387 147 I HN 0.706 nan 8.210 nan 0.000 0.553 148 G N 3.956 112.351 108.800 -0.675 0.000 2.249 148 G HA2 -0.075 3.922 3.960 0.060 0.000 0.273 148 G HA3 -0.075 3.922 3.960 0.060 0.000 0.273 148 G C 0.215 174.912 174.900 -0.339 0.000 1.036 148 G CA 0.129 44.887 45.100 -0.570 0.000 0.824 148 G HN 1.231 nan 8.290 nan 0.000 0.504 149 G N -1.833 106.811 108.800 -0.261 0.000 2.682 149 G HA2 0.802 4.799 3.960 0.060 0.000 0.303 149 G HA3 0.802 4.799 3.960 0.060 0.000 0.303 149 G C -1.321 173.424 174.900 -0.257 0.000 1.341 149 G CA -0.950 44.066 45.100 -0.141 0.000 0.784 149 G HN 0.556 nan 8.290 nan 0.000 0.497 150 F N 0.711 120.751 119.950 0.150 0.000 2.588 150 F HA 0.615 5.178 4.527 0.060 0.000 0.310 150 F C -1.868 173.792 175.800 -0.234 0.000 1.082 150 F CA -1.405 56.522 58.000 -0.121 0.000 0.929 150 F CB 2.562 41.600 39.000 0.063 0.000 1.254 150 F HN 0.316 nan 8.300 nan 0.000 0.455 151 P HA 0.286 nan 4.420 nan 0.000 0.279 151 P C -0.081 177.291 177.300 0.120 0.000 1.282 151 P CA -0.340 62.653 63.100 -0.178 0.000 0.788 151 P CB 0.503 31.937 31.700 -0.443 0.000 1.139 152 G N 0.476 109.403 108.800 0.212 0.000 2.647 152 G HA2 0.235 4.231 3.960 0.060 0.000 0.234 152 G HA3 0.235 4.231 3.960 0.060 0.000 0.234 152 G C -2.297 172.796 174.900 0.321 0.000 1.252 152 G CA -0.537 44.698 45.100 0.225 0.000 0.846 152 G HN 0.378 nan 8.290 nan 0.000 0.589 153 P HA 0.058 nan 4.420 nan 0.000 0.269 153 P C 0.148 177.549 177.300 0.167 0.000 1.217 153 P CA -0.129 62.974 63.100 0.006 0.000 0.783 153 P CB 0.417 32.055 31.700 -0.104 0.000 0.898 154 Q N 0.144 120.003 119.800 0.098 0.000 2.369 154 Q HA 0.283 4.660 4.340 0.060 0.000 0.295 154 Q C 1.085 177.126 176.000 0.068 0.000 1.075 154 Q CA 1.351 57.304 55.803 0.251 0.000 0.941 154 Q CB -0.068 28.761 28.738 0.151 0.000 1.260 154 Q HN 0.823 nan 8.270 nan 0.000 0.417 155 G N 1.620 110.438 108.800 0.030 0.000 3.957 155 G HA2 -0.135 3.862 3.960 0.060 0.000 0.131 155 G HA3 -0.135 3.862 3.960 0.060 0.000 0.131 155 G C -1.851 172.962 174.900 -0.145 0.000 2.236 155 G CA -0.057 44.998 45.100 -0.075 0.000 1.096 155 G HN 0.606 nan 8.290 nan 0.000 0.322 156 P HA 0.271 nan 4.420 nan 0.000 0.249 156 P C 0.671 177.756 177.300 -0.359 0.000 1.229 156 P CA 0.541 63.410 63.100 -0.384 0.000 0.788 156 P CB -0.149 31.262 31.700 -0.482 0.000 1.072 157 Y N -1.753 118.551 120.300 0.007 0.000 2.397 157 Y HA 0.047 4.632 4.550 0.059 0.000 0.292 157 Y C 1.312 177.153 175.900 -0.099 0.000 1.115 157 Y CA -0.545 57.517 58.100 -0.064 0.000 1.208 157 Y CB -0.892 37.550 38.460 -0.030 0.000 1.046 157 Y HN -0.182 nan 8.280 nan 0.000 0.552 158 Y N 1.330 121.629 120.300 -0.001 0.000 2.804 158 Y HA -0.021 4.564 4.550 0.058 0.000 0.338 158 Y C 0.774 176.625 175.900 -0.082 0.000 1.252 158 Y CA -0.627 57.435 58.100 -0.063 0.000 1.576 158 Y CB -0.215 38.229 38.460 -0.027 0.000 1.223 158 Y HN 0.365 nan 8.280 nan 0.000 0.536 159 C N 4.120 123.049 119.300 -0.619 0.000 4.185 159 C HA -0.206 4.290 4.460 0.060 0.000 0.297 159 C C 1.265 176.134 174.990 -0.201 0.000 1.463 159 C CA 0.564 59.315 59.018 -0.445 0.000 2.032 159 C CB -2.461 24.969 27.740 -0.517 0.000 1.282 159 C HN 1.219 nan 8.230 nan 0.000 0.770 160 G N -0.510 108.190 108.800 -0.167 0.000 2.547 160 G HA2 0.774 4.770 3.960 0.060 0.000 0.291 160 G HA3 0.774 4.770 3.960 0.060 0.000 0.291 160 G C -0.537 174.324 174.900 -0.065 0.000 1.211 160 G CA -0.168 44.873 45.100 -0.098 0.000 0.950 160 G HN 1.133 nan 8.290 nan 0.000 0.504 161 I N -3.555 116.987 120.570 -0.047 0.000 2.865 161 I HA 0.909 5.115 4.170 0.060 0.000 0.302 161 I C 0.055 176.153 176.117 -0.032 0.000 1.140 161 I CA -0.802 60.487 61.300 -0.018 0.000 1.021 161 I CB 2.317 40.318 38.000 0.001 0.000 1.233 161 I HN 1.416 nan 8.210 nan 0.000 0.427 162 G N 2.095 110.884 108.800 -0.019 0.000 2.525 162 G HA2 0.303 4.299 3.960 0.060 0.000 0.685 162 G HA3 0.303 4.299 3.960 0.060 0.000 0.685 162 G C 0.090 174.972 174.900 -0.029 0.000 1.285 162 G CA -0.219 44.871 45.100 -0.016 0.000 0.849 162 G HN 1.439 nan 8.290 nan 0.000 0.653 163 A N 0.046 122.876 122.820 0.016 0.000 1.972 163 A HA 0.113 4.469 4.320 0.060 0.000 0.219 163 A C 1.999 179.632 177.584 0.082 0.000 1.169 163 A CA 2.451 54.523 52.037 0.058 0.000 0.635 163 A CB -0.366 18.688 19.000 0.089 0.000 0.810 163 A HN 1.207 nan 8.150 nan 0.000 0.446 164 E N 0.224 120.462 120.200 0.063 0.000 2.442 164 E HA 0.025 4.411 4.350 0.060 0.000 0.195 164 E C 1.378 178.005 176.600 0.045 0.000 1.030 164 E CA 1.007 57.496 56.400 0.147 0.000 0.869 164 E CB -0.082 29.701 29.700 0.139 0.000 0.857 164 E HN 0.677 nan 8.360 nan 0.000 0.505 165 K N -0.242 120.047 120.400 -0.186 0.000 2.387 165 K HA 0.229 4.586 4.320 0.060 0.000 0.197 165 K C 0.404 176.685 176.600 -0.533 0.000 1.127 165 K CA 0.266 56.448 56.287 -0.175 0.000 0.950 165 K CB 0.775 33.205 32.500 -0.116 0.000 1.017 165 K HN -0.035 nan 8.250 nan 0.000 0.519 166 S N 1.149 116.465 115.700 -0.640 0.000 2.566 166 S HA 0.486 4.992 4.470 0.060 0.000 0.324 166 S C -1.371 173.018 174.600 -0.351 0.000 1.081 166 S CA -0.795 57.164 58.200 -0.401 0.000 1.105 166 S CB 0.141 63.310 63.200 -0.051 0.000 0.981 166 S HN 0.057 nan 8.310 nan 0.000 0.464 167 F N 2.887 123.050 119.950 0.354 0.000 2.375 167 F HA 0.636 5.200 4.527 0.062 0.000 0.361 167 F C 1.239 177.276 175.800 0.395 0.000 1.117 167 F CA -0.692 57.491 58.000 0.305 0.000 1.037 167 F CB 1.426 40.546 39.000 0.199 0.000 1.192 167 F HN 0.794 nan 8.300 nan 0.000 0.452 168 G N 2.165 111.160 108.800 0.325 0.000 2.131 168 G HA2 -0.265 3.731 3.960 0.060 0.000 0.201 168 G HA3 -0.265 3.731 3.960 0.060 0.000 0.201 168 G C 1.292 176.023 174.900 -0.282 0.000 1.000 168 G CA 0.103 45.232 45.100 0.047 0.000 0.680 168 G HN 0.657 nan 8.290 nan 0.000 0.514 169 R N 0.132 120.509 120.500 -0.205 0.000 2.096 169 R HA -0.095 4.282 4.340 0.060 0.000 0.235 169 R C 2.081 178.223 176.300 -0.263 0.000 1.127 169 R CA 1.889 57.752 56.100 -0.395 0.000 0.968 169 R CB -0.301 29.956 30.300 -0.072 0.000 0.861 169 R HN 0.369 nan 8.270 nan 0.000 0.440 170 D N 0.588 120.908 120.400 -0.133 0.000 2.204 170 D HA -0.249 4.428 4.640 0.060 0.000 0.189 170 D C 1.756 177.986 176.300 -0.116 0.000 1.006 170 D CA 1.916 55.862 54.000 -0.091 0.000 0.855 170 D CB -0.219 40.549 40.800 -0.054 0.000 0.946 170 D HN 0.306 nan 8.370 nan 0.000 0.448 171 I N -0.268 120.203 120.570 -0.164 0.000 2.202 171 I HA -0.220 3.986 4.170 0.060 0.000 0.242 171 I C 2.409 178.432 176.117 -0.156 0.000 1.091 171 I CA 0.493 61.706 61.300 -0.145 0.000 1.368 171 I CB -0.115 37.790 38.000 -0.158 0.000 1.058 171 I HN -0.064 nan 8.210 nan 0.000 0.410 172 V N 0.628 120.356 119.914 -0.309 0.000 2.261 172 V HA -0.302 3.854 4.120 0.060 0.000 0.246 172 V C 2.052 178.120 176.094 -0.044 0.000 1.047 172 V CA 2.026 64.171 62.300 -0.258 0.000 1.015 172 V CB -0.652 30.758 31.823 -0.689 0.000 0.642 172 V HN 0.394 nan 8.190 nan 0.000 0.446 173 D N 0.183 120.551 120.400 -0.054 0.000 2.178 173 D HA -0.092 4.584 4.640 0.060 0.000 0.201 173 D C 2.189 178.515 176.300 0.043 0.000 0.980 173 D CA 1.514 55.546 54.000 0.053 0.000 0.842 173 D CB -0.213 40.593 40.800 0.011 0.000 0.948 173 D HN 0.443 nan 8.370 nan 0.000 0.472 174 A N 0.322 123.144 122.820 0.003 0.000 1.898 174 A HA -0.211 4.145 4.320 0.060 0.000 0.216 174 A C 2.085 179.676 177.584 0.013 0.000 1.181 174 A CA 1.483 53.515 52.037 -0.008 0.000 0.620 174 A CB -0.780 18.214 19.000 -0.010 0.000 0.819 174 A HN 0.370 nan 8.150 nan 0.000 0.442 175 H N -2.386 116.644 119.070 -0.066 0.000 2.395 175 H HA -0.128 4.463 4.556 0.059 0.000 0.299 175 H C 1.897 177.192 175.328 -0.055 0.000 1.070 175 H CA 1.622 57.604 56.048 -0.109 0.000 1.356 175 H CB -0.323 29.326 29.762 -0.187 0.000 1.401 175 H HN 0.675 nan 8.280 nan 0.000 0.524 176 Y N 1.735 121.961 120.300 -0.123 0.000 2.070 176 Y HA -0.252 4.325 4.550 0.045 0.000 0.280 176 Y C 2.670 178.469 175.900 -0.168 0.000 1.148 176 Y CA 1.407 59.424 58.100 -0.139 0.000 1.125 176 Y CB 0.142 38.583 38.460 -0.031 0.000 0.975 176 Y HN 0.163 nan 8.280 nan 0.000 0.492 177 K N 0.003 120.397 120.400 -0.009 0.000 2.057 177 K HA -0.190 4.166 4.320 0.060 0.000 0.207 177 K C 2.268 178.806 176.600 -0.103 0.000 1.049 177 K CA 0.940 57.164 56.287 -0.104 0.000 0.931 177 K CB -0.347 32.083 32.500 -0.116 0.000 0.714 177 K HN 0.368 nan 8.250 nan 0.000 0.440 178 A N 1.379 124.100 122.820 -0.165 0.000 1.883 178 A HA -0.227 4.129 4.320 0.060 0.000 0.217 178 A C 2.514 179.991 177.584 -0.177 0.000 1.186 178 A CA 1.756 53.653 52.037 -0.233 0.000 0.624 178 A CB -1.138 17.669 19.000 -0.322 0.000 0.822 178 A HN 0.423 nan 8.150 nan 0.000 0.444 179 C N -0.889 118.241 119.300 -0.284 0.000 2.413 179 C HA -0.095 4.401 4.460 0.060 0.000 0.276 179 C C 2.669 177.605 174.990 -0.091 0.000 1.236 179 C CA 1.082 59.940 59.018 -0.267 0.000 1.735 179 C CB -1.582 25.888 27.740 -0.450 0.000 2.031 179 C HN 0.634 nan 8.230 nan 0.000 0.474 180 L N -0.600 120.602 121.223 -0.034 0.000 1.989 180 L HA -0.219 4.157 4.340 0.060 0.000 0.211 180 L C 2.529 179.410 176.870 0.019 0.000 1.071 180 L CA 2.143 56.982 54.840 -0.002 0.000 0.749 180 L CB -0.910 41.130 42.059 -0.031 0.000 0.890 180 L HN 0.435 nan 8.230 nan 0.000 0.431 181 Y N 0.646 120.886 120.300 -0.100 0.000 2.193 181 Y HA -0.323 4.263 4.550 0.058 0.000 0.285 181 Y C 2.378 178.243 175.900 -0.058 0.000 1.166 181 Y CA 1.530 59.579 58.100 -0.086 0.000 1.181 181 Y CB -0.147 38.244 38.460 -0.115 0.000 0.976 181 Y HN 0.139 nan 8.280 nan 0.000 0.520 182 A N -0.344 122.537 122.820 0.101 0.000 2.066 182 A HA 0.204 4.561 4.320 0.060 0.000 0.218 182 A C 1.935 179.581 177.584 0.104 0.000 1.157 182 A CA 1.206 53.291 52.037 0.081 0.000 0.670 182 A CB -1.203 17.829 19.000 0.054 0.000 0.804 182 A HN 1.064 nan 8.150 nan 0.000 0.453 183 G N -1.363 107.472 108.800 0.059 0.000 2.134 183 G HA2 -0.144 3.852 3.960 0.060 0.000 0.209 183 G HA3 -0.144 3.852 3.960 0.060 0.000 0.209 183 G C -0.042 174.972 174.900 0.189 0.000 0.993 183 G CA -0.020 45.139 45.100 0.097 0.000 0.669 183 G HN 0.319 nan 8.290 nan 0.000 0.519 184 I N 0.860 121.493 120.570 0.105 0.000 2.529 184 I HA 0.159 4.365 4.170 0.060 0.000 0.284 184 I C 0.694 176.830 176.117 0.033 0.000 1.082 184 I CA -0.527 60.798 61.300 0.042 0.000 1.406 184 I CB 1.063 38.985 38.000 -0.130 0.000 1.405 184 I HN 0.139 nan 8.210 nan 0.000 0.548 185 N N 6.607 125.330 118.700 0.038 0.000 2.968 185 N HA 0.160 4.936 4.740 0.060 0.000 0.271 185 N C -0.508 175.019 175.510 0.028 0.000 1.174 185 N CA -0.069 52.991 53.050 0.017 0.000 1.096 185 N CB -0.160 38.316 38.487 -0.018 0.000 1.403 185 N HN 0.569 nan 8.380 nan 0.000 0.522 186 I N 1.752 122.353 120.570 0.053 0.000 2.312 186 I HA 0.130 4.336 4.170 0.060 0.000 0.291 186 I C 0.840 177.026 176.117 0.116 0.000 1.031 186 I CA -0.124 61.225 61.300 0.082 0.000 1.293 186 I CB 0.707 38.739 38.000 0.053 0.000 1.403 186 I HN 0.416 nan 8.210 nan 0.000 0.484 187 S N 5.081 120.826 115.700 0.074 0.000 2.501 187 S HA 0.490 4.996 4.470 0.060 0.000 0.220 187 S C 0.721 175.371 174.600 0.083 0.000 0.997 187 S CA 0.160 58.402 58.200 0.071 0.000 0.919 187 S CB 0.178 63.392 63.200 0.025 0.000 0.778 187 S HN 0.956 nan 8.310 nan 0.000 0.523 188 G N 0.942 109.739 108.800 -0.005 0.000 2.324 188 G HA2 0.417 4.413 3.960 0.060 0.000 0.293 188 G HA3 0.417 4.413 3.960 0.060 0.000 0.293 188 G C -1.835 172.939 174.900 -0.211 0.000 1.297 188 G CA -0.568 44.472 45.100 -0.100 0.000 0.853 188 G HN 0.749 nan 8.290 nan 0.000 0.535 189 I N -1.854 118.613 120.570 -0.172 0.000 2.894 189 I HA 0.906 5.112 4.170 0.060 0.000 0.302 189 I C -1.075 175.074 176.117 0.054 0.000 1.188 189 I CA -1.315 59.952 61.300 -0.054 0.000 1.014 189 I CB 2.638 40.567 38.000 -0.119 0.000 1.242 189 I HN 0.932 nan 8.210 nan 0.000 0.430 190 N N 1.814 120.574 118.700 0.100 0.000 2.396 190 N HA 0.633 5.409 4.740 0.060 0.000 0.275 190 N C -0.690 174.839 175.510 0.032 0.000 1.218 190 N CA -0.895 52.174 53.050 0.032 0.000 0.812 190 N CB 1.784 40.205 38.487 -0.110 0.000 1.592 190 N HN 0.933 nan 8.380 nan 0.000 0.480 191 G N 0.086 108.748 108.800 -0.229 0.000 2.406 191 G HA2 0.285 4.281 3.960 0.060 0.000 0.251 191 G HA3 0.285 4.281 3.960 0.060 0.000 0.251 191 G C -0.372 174.191 174.900 -0.562 0.000 1.271 191 G CA -0.214 44.375 45.100 -0.853 0.000 0.859 191 G HN 0.532 nan 8.290 nan 0.000 0.540 192 E N 0.700 120.593 120.200 -0.512 0.000 2.504 192 E HA 0.242 4.628 4.350 0.060 0.000 0.253 192 E C 1.621 178.212 176.600 -0.014 0.000 1.151 192 E CA -0.796 55.512 56.400 -0.153 0.000 0.972 192 E CB 1.567 31.186 29.700 -0.135 0.000 1.247 192 E HN 0.117 nan 8.360 nan 0.000 0.519 193 V N 0.536 120.533 119.914 0.138 0.000 2.379 193 V HA -0.097 4.059 4.120 0.060 0.000 0.245 193 V C 1.561 177.785 176.094 0.218 0.000 1.044 193 V CA 1.128 63.551 62.300 0.205 0.000 1.036 193 V CB -0.198 31.710 31.823 0.142 0.000 0.664 193 V HN 0.539 nan 8.190 nan 0.000 0.453 194 M N 3.043 122.724 119.600 0.135 0.000 2.188 194 M HA 0.258 4.775 4.480 0.060 0.000 0.354 194 M C -2.369 173.918 176.300 -0.022 0.000 1.342 194 M CA -1.722 53.672 55.300 0.158 0.000 1.117 194 M CB 1.185 33.870 32.600 0.142 0.000 1.670 194 M HN -0.012 nan 8.290 nan 0.000 0.466 195 P HA 0.066 nan 4.420 nan 0.000 0.265 195 P C 0.493 177.857 177.300 0.107 0.000 1.193 195 P CA 1.029 63.963 63.100 -0.278 0.000 0.765 195 P CB 0.441 31.735 31.700 -0.677 0.000 0.823 196 G N 1.158 110.043 108.800 0.142 0.000 2.162 196 G HA2 -0.272 3.724 3.960 0.060 0.000 0.260 196 G HA3 -0.272 3.724 3.960 0.060 0.000 0.260 196 G C 0.083 174.967 174.900 -0.026 0.000 0.976 196 G CA 0.150 45.340 45.100 0.150 0.000 0.655 196 G HN 0.719 nan 8.290 nan 0.000 0.533 197 Q N -0.821 118.840 119.800 -0.232 0.000 2.256 197 Q HA 0.626 5.003 4.340 0.060 0.000 0.257 197 Q C -0.667 174.990 176.000 -0.572 0.000 0.936 197 Q CA -0.970 54.650 55.803 -0.305 0.000 0.903 197 Q CB 0.979 29.581 28.738 -0.226 0.000 1.263 197 Q HN 0.345 nan 8.270 nan 0.000 0.440 198 W N 1.156 122.122 121.300 -0.556 0.000 3.040 198 W HA 0.490 5.182 4.660 0.054 0.000 0.344 198 W C -0.806 175.371 176.519 -0.570 0.000 1.201 198 W CA -0.545 56.483 57.345 -0.529 0.000 1.119 198 W CB 1.638 30.806 29.460 -0.486 0.000 1.478 198 W HN 0.569 nan 8.180 nan 0.000 0.586 199 E N 1.191 121.431 120.200 0.066 0.000 2.366 199 E HA 0.541 4.927 4.350 0.060 0.000 0.278 199 E C -1.781 174.956 176.600 0.228 0.000 0.923 199 E CA -0.715 55.717 56.400 0.054 0.000 0.761 199 E CB 1.906 31.578 29.700 -0.045 0.000 1.231 199 E HN 0.291 nan 8.360 nan 0.000 0.443 200 F N 0.369 120.405 119.950 0.144 0.000 2.603 200 F HA 0.631 5.190 4.527 0.053 0.000 0.317 200 F C -1.149 174.654 175.800 0.006 0.000 1.066 200 F CA -0.958 57.066 58.000 0.040 0.000 0.941 200 F CB 1.395 40.439 39.000 0.073 0.000 1.291 200 F HN 0.222 nan 8.300 nan 0.000 0.472 201 Q N 1.518 121.399 119.800 0.135 0.000 2.322 201 Q HA 0.608 4.984 4.340 0.060 0.000 0.265 201 Q C -1.207 174.870 176.000 0.129 0.000 0.985 201 Q CA -0.865 54.962 55.803 0.039 0.000 0.849 201 Q CB 2.495 31.240 28.738 0.011 0.000 1.274 201 Q HN 0.659 nan 8.270 nan 0.000 0.449 202 V N 3.033 123.000 119.914 0.089 0.000 2.334 202 V HA 0.456 4.612 4.120 0.060 0.000 0.267 202 V C 0.775 176.875 176.094 0.010 0.000 1.040 202 V CA -0.358 61.991 62.300 0.083 0.000 0.866 202 V CB 0.518 32.392 31.823 0.085 0.000 1.019 202 V HN 0.878 nan 8.190 nan 0.000 0.468 203 G N 6.614 115.410 108.800 -0.007 0.000 2.631 203 G HA2 0.331 4.327 3.960 0.060 0.000 0.271 203 G HA3 0.331 4.327 3.960 0.060 0.000 0.271 203 G C -2.582 172.245 174.900 -0.120 0.000 1.302 203 G CA -1.116 43.948 45.100 -0.059 0.000 1.002 203 G HN 0.564 nan 8.290 nan 0.000 0.519 204 P HA 0.205 nan 4.420 nan 0.000 0.262 204 P C -0.623 176.439 177.300 -0.397 0.000 1.199 204 P CA 0.273 63.170 63.100 -0.337 0.000 0.763 204 P CB 0.966 32.320 31.700 -0.577 0.000 0.790 205 S N 1.585 117.156 115.700 -0.215 0.000 2.548 205 S HA 0.477 4.983 4.470 0.060 0.000 0.286 205 S C -0.406 174.181 174.600 -0.022 0.000 1.098 205 S CA -0.801 57.313 58.200 -0.143 0.000 0.930 205 S CB 1.658 64.839 63.200 -0.031 0.000 1.070 205 S HN 0.381 nan 8.310 nan 0.000 0.480 206 V N 2.053 121.958 119.914 -0.016 0.000 2.465 206 V HA 0.827 4.983 4.120 0.060 0.000 0.279 206 V C 0.914 177.024 176.094 0.026 0.000 1.045 206 V CA 0.820 63.191 62.300 0.119 0.000 0.938 206 V CB 0.019 31.944 31.823 0.170 0.000 0.986 206 V HN 1.299 nan 8.190 nan 0.000 0.467 207 G N 4.942 113.737 108.800 -0.008 0.000 2.672 207 G HA2 -0.387 3.610 3.960 0.060 0.000 0.324 207 G HA3 -0.387 3.610 3.960 0.060 0.000 0.324 207 G C 0.643 174.972 174.900 -0.951 0.000 1.286 207 G CA 1.040 45.679 45.100 -0.768 0.000 1.004 207 G HN 1.352 nan 8.290 nan 0.000 0.548 208 I N 2.276 122.423 120.570 -0.704 0.000 2.493 208 I HA -0.029 4.177 4.170 0.060 0.000 0.254 208 I C 3.025 179.132 176.117 -0.016 0.000 1.160 208 I CA 2.458 63.607 61.300 -0.252 0.000 1.445 208 I CB -0.396 37.605 38.000 0.003 0.000 1.086 208 I HN 0.763 nan 8.210 nan 0.000 0.433 209 S N -1.641 114.043 115.700 -0.026 0.000 2.481 209 S HA -0.130 4.376 4.470 0.060 0.000 0.231 209 S C 2.173 176.816 174.600 0.072 0.000 0.996 209 S CA 1.158 59.397 58.200 0.066 0.000 0.942 209 S CB -0.737 62.491 63.200 0.047 0.000 0.768 209 S HN 0.484 nan 8.310 nan 0.000 0.520 210 S N 1.790 117.495 115.700 0.008 0.000 2.343 210 S HA 0.017 4.523 4.470 0.060 0.000 0.219 210 S C 2.126 176.698 174.600 -0.048 0.000 1.033 210 S CA 1.575 59.768 58.200 -0.012 0.000 1.014 210 S CB -1.412 61.775 63.200 -0.022 0.000 0.915 210 S HN 0.729 nan 8.310 nan 0.000 0.435 211 G N 1.049 109.823 108.800 -0.043 0.000 2.440 211 G HA2 -0.231 3.765 3.960 0.060 0.000 0.218 211 G HA3 -0.231 3.765 3.960 0.060 0.000 0.218 211 G C 1.190 176.058 174.900 -0.053 0.000 1.154 211 G CA 1.262 46.252 45.100 -0.184 0.000 0.767 211 G HN 0.532 nan 8.290 nan 0.000 0.552 212 D N 0.190 120.758 120.400 0.279 0.000 2.117 212 D HA -0.075 4.601 4.640 0.060 0.000 0.197 212 D C 2.632 179.065 176.300 0.220 0.000 0.987 212 D CA 0.912 55.124 54.000 0.354 0.000 0.829 212 D CB -0.272 40.755 40.800 0.379 0.000 0.961 212 D HN 0.388 nan 8.370 nan 0.000 0.460 213 Q N -0.102 119.784 119.800 0.144 0.000 2.167 213 Q HA -0.058 4.318 4.340 0.060 0.000 0.202 213 Q C 2.272 178.245 176.000 -0.046 0.000 0.970 213 Q CA 0.534 56.352 55.803 0.024 0.000 0.855 213 Q CB 0.244 29.021 28.738 0.066 0.000 0.911 213 Q HN 0.129 nan 8.270 nan 0.000 0.438 214 V N -0.669 119.200 119.914 -0.075 0.000 2.283 214 V HA -0.233 3.923 4.120 0.060 0.000 0.243 214 V C 1.573 177.573 176.094 -0.158 0.000 1.039 214 V CA 1.673 63.889 62.300 -0.140 0.000 1.016 214 V CB -0.577 31.054 31.823 -0.321 0.000 0.650 214 V HN 0.500 nan 8.190 nan 0.000 0.449 215 W N -0.320 120.881 121.300 -0.165 0.000 2.325 215 W HA -0.200 4.498 4.660 0.063 0.000 0.299 215 W C 2.394 178.872 176.519 -0.069 0.000 1.215 215 W CA 1.307 58.569 57.345 -0.139 0.000 1.244 215 W CB -0.571 28.799 29.460 -0.149 0.000 1.140 215 W HN 0.031 nan 8.180 nan 0.000 0.523 216 V N 0.105 120.084 119.914 0.109 0.000 2.453 216 V HA -0.225 3.931 4.120 0.060 0.000 0.247 216 V C 2.298 178.389 176.094 -0.005 0.000 1.048 216 V CA 1.727 64.006 62.300 -0.034 0.000 1.049 216 V CB -1.353 30.215 31.823 -0.425 0.000 0.672 216 V HN 0.227 nan 8.190 nan 0.000 0.457 217 A N 0.112 122.900 122.820 -0.054 0.000 1.908 217 A HA -0.248 4.108 4.320 0.060 0.000 0.218 217 A C 2.379 180.032 177.584 0.116 0.000 1.181 217 A CA 1.938 53.951 52.037 -0.040 0.000 0.627 217 A CB -0.481 18.500 19.000 -0.031 0.000 0.818 217 A HN 0.494 nan 8.150 nan 0.000 0.445 218 R N -2.317 118.264 120.500 0.136 0.000 2.073 218 R HA -0.145 4.231 4.340 0.060 0.000 0.234 218 R C 2.167 178.564 176.300 0.161 0.000 1.134 218 R CA 1.667 57.840 56.100 0.122 0.000 0.952 218 R CB -0.570 29.702 30.300 -0.047 0.000 0.850 218 R HN 0.694 nan 8.270 nan 0.000 0.433 219 Y N 1.416 121.768 120.300 0.085 0.000 2.114 219 Y HA -0.264 4.321 4.550 0.059 0.000 0.282 219 Y C 1.970 177.924 175.900 0.090 0.000 1.165 219 Y CA 1.756 59.897 58.100 0.069 0.000 1.148 219 Y CB -0.154 38.341 38.460 0.059 0.000 0.972 219 Y HN -0.017 nan 8.280 nan 0.000 0.504 220 I N -0.922 119.815 120.570 0.278 0.000 2.315 220 I HA -0.255 3.951 4.170 0.060 0.000 0.248 220 I C 2.221 178.475 176.117 0.229 0.000 1.117 220 I CA 0.827 62.313 61.300 0.309 0.000 1.404 220 I CB -0.370 37.741 38.000 0.185 0.000 1.071 220 I HN 0.295 nan 8.210 nan 0.000 0.419 221 L N 1.020 122.312 121.223 0.114 0.000 1.994 221 L HA -0.242 4.134 4.340 0.060 0.000 0.208 221 L C 2.435 179.213 176.870 -0.152 0.000 1.071 221 L CA 2.002 56.737 54.840 -0.176 0.000 0.745 221 L CB -0.627 41.147 42.059 -0.476 0.000 0.892 221 L HN 0.198 nan 8.230 nan 0.000 0.431 222 E N -1.278 118.842 120.200 -0.133 0.000 2.204 222 E HA -0.196 4.190 4.350 0.060 0.000 0.195 222 E C 2.155 178.606 176.600 -0.248 0.000 0.990 222 E CA 0.523 56.822 56.400 -0.168 0.000 0.821 222 E CB 0.082 29.715 29.700 -0.112 0.000 0.750 222 E HN 0.346 nan 8.360 nan 0.000 0.477 223 R N 0.031 120.332 120.500 -0.332 0.000 2.115 223 R HA -0.034 4.342 4.340 0.060 0.000 0.226 223 R C 2.279 178.400 176.300 -0.299 0.000 1.100 223 R CA 0.683 56.508 56.100 -0.458 0.000 0.980 223 R CB -0.244 29.570 30.300 -0.811 0.000 0.875 223 R HN 0.347 nan 8.270 nan 0.000 0.445 224 I N 0.768 121.279 120.570 -0.097 0.000 2.286 224 I HA -0.231 3.975 4.170 0.060 0.000 0.245 224 I C 2.478 178.547 176.117 -0.080 0.000 1.104 224 I CA 1.689 62.981 61.300 -0.014 0.000 1.397 224 I CB -0.628 37.419 38.000 0.079 0.000 1.072 224 I HN 0.230 nan 8.210 nan 0.000 0.417 225 T N -1.514 112.971 114.554 -0.115 0.000 2.720 225 T HA -0.276 4.110 4.350 0.060 0.000 0.268 225 T C 1.711 176.342 174.700 -0.114 0.000 1.037 225 T CA 1.597 63.628 62.100 -0.115 0.000 1.144 225 T CB -0.534 68.253 68.868 -0.134 0.000 0.864 225 T HN 0.428 nan 8.240 nan 0.000 0.444 226 E N 0.928 121.042 120.200 -0.143 0.000 2.070 226 E HA -0.154 4.232 4.350 0.060 0.000 0.197 226 E C 2.194 178.723 176.600 -0.118 0.000 1.004 226 E CA 1.556 57.870 56.400 -0.142 0.000 0.805 226 E CB -0.357 29.229 29.700 -0.189 0.000 0.744 226 E HN 0.660 nan 8.360 nan 0.000 0.451 227 I N 0.712 121.210 120.570 -0.120 0.000 2.286 227 I HA -0.247 3.960 4.170 0.060 0.000 0.248 227 I C 2.428 178.509 176.117 -0.060 0.000 1.115 227 I CA 1.065 62.314 61.300 -0.085 0.000 1.392 227 I CB -0.224 37.739 38.000 -0.061 0.000 1.065 227 I HN 0.175 nan 8.210 nan 0.000 0.418 228 A N 0.181 122.965 122.820 -0.060 0.000 2.119 228 A HA 0.185 4.541 4.320 0.060 0.000 0.216 228 A C 1.855 179.409 177.584 -0.049 0.000 1.152 228 A CA 0.927 52.936 52.037 -0.048 0.000 0.708 228 A CB -0.664 18.307 19.000 -0.049 0.000 0.805 228 A HN 0.590 nan 8.150 nan 0.000 0.460 229 G N -1.684 107.080 108.800 -0.061 0.000 2.149 229 G HA2 -0.118 3.878 3.960 0.060 0.000 0.235 229 G HA3 -0.118 3.878 3.960 0.060 0.000 0.235 229 G C -0.027 174.837 174.900 -0.059 0.000 1.018 229 G CA 0.242 45.308 45.100 -0.057 0.000 0.728 229 G HN 0.871 nan 8.290 nan 0.000 0.508 230 V N -0.693 119.179 119.914 -0.069 0.000 2.960 230 V HA 0.764 4.920 4.120 0.060 0.000 0.315 230 V C 0.385 176.424 176.094 -0.091 0.000 1.087 230 V CA -0.856 61.400 62.300 -0.073 0.000 0.982 230 V CB 2.311 34.096 31.823 -0.064 0.000 1.039 230 V HN 0.251 nan 8.190 nan 0.000 0.437 231 V N 3.070 122.925 119.914 -0.100 0.000 2.630 231 V HA 0.564 4.720 4.120 0.060 0.000 0.305 231 V C -0.481 175.526 176.094 -0.145 0.000 1.046 231 V CA -0.507 61.723 62.300 -0.116 0.000 0.934 231 V CB 2.043 33.802 31.823 -0.107 0.000 1.003 231 V HN 0.664 nan 8.190 nan 0.000 0.451 232 V N 1.683 121.486 119.914 -0.185 0.000 2.513 232 V HA 0.753 4.910 4.120 0.060 0.000 0.299 232 V C -0.011 175.867 176.094 -0.359 0.000 1.035 232 V CA -0.530 61.598 62.300 -0.287 0.000 0.889 232 V CB 1.444 33.004 31.823 -0.438 0.000 0.988 232 V HN 0.926 nan 8.190 nan 0.000 0.440 233 T N 0.529 114.851 114.554 -0.387 0.000 2.888 233 T HA 0.686 5.072 4.350 0.060 0.000 0.284 233 T C -0.305 174.086 174.700 -0.514 0.000 1.017 233 T CA -0.288 61.607 62.100 -0.342 0.000 1.022 233 T CB 1.605 70.363 68.868 -0.184 0.000 1.013 233 T HN 0.389 nan 8.240 nan 0.000 0.465 234 F N 0.279 120.222 119.950 -0.012 0.000 2.684 234 F HA 0.250 4.812 4.527 0.058 0.000 0.298 234 F C 1.215 177.000 175.800 -0.025 0.000 1.120 234 F CA -0.893 57.097 58.000 -0.016 0.000 1.332 234 F CB 0.299 39.276 39.000 -0.038 0.000 0.986 234 F HN 0.604 nan 8.300 nan 0.000 0.524 235 D N 3.235 123.665 120.400 0.050 0.000 2.389 235 D HA 0.022 4.698 4.640 0.060 0.000 0.247 235 D C -1.565 174.748 176.300 0.023 0.000 1.128 235 D CA -1.388 52.633 54.000 0.036 0.000 0.884 235 D CB 1.814 42.611 40.800 -0.005 0.000 1.194 235 D HN 0.035 nan 8.370 nan 0.000 0.441 236 P HA -0.038 nan 4.420 nan 0.000 0.226 236 P C 0.065 177.379 177.300 0.023 0.000 1.153 236 P CA 0.810 63.930 63.100 0.034 0.000 0.777 236 P CB 0.331 32.060 31.700 0.048 0.000 0.794 237 K N 0.257 120.665 120.400 0.014 0.000 2.950 237 K HA 0.252 4.608 4.320 0.060 0.000 0.199 237 K C -2.142 174.450 176.600 -0.013 0.000 1.144 237 K CA -1.557 54.737 56.287 0.012 0.000 0.983 237 K CB 0.588 33.112 32.500 0.041 0.000 1.187 237 K HN -0.208 nan 8.250 nan 0.000 0.595 238 P HA -0.044 nan 4.420 nan 0.000 0.219 238 P C 0.009 177.238 177.300 -0.118 0.000 1.150 238 P CA 0.641 63.672 63.100 -0.114 0.000 0.814 238 P CB 0.332 31.910 31.700 -0.203 0.000 0.787 239 I N 0.890 121.397 120.570 -0.105 0.000 2.418 239 I HA 0.363 4.569 4.170 0.060 0.000 0.287 239 I C -2.557 173.646 176.117 0.144 0.000 1.008 239 I CA -3.549 57.728 61.300 -0.038 0.000 1.104 239 I CB 1.157 39.023 38.000 -0.224 0.000 1.264 239 I HN -0.213 nan 8.210 nan 0.000 0.438 240 P HA 0.530 nan 4.420 nan 0.000 0.274 240 P C 0.411 177.886 177.300 0.292 0.000 1.246 240 P CA 0.363 63.584 63.100 0.201 0.000 0.795 240 P CB 0.927 32.731 31.700 0.172 0.000 1.006 241 G N 0.965 109.885 108.800 0.201 0.000 2.445 241 G HA2 -0.170 3.826 3.960 0.060 0.000 0.212 241 G HA3 -0.170 3.826 3.960 0.060 0.000 0.212 241 G C -0.805 174.115 174.900 0.034 0.000 1.217 241 G CA -0.153 45.035 45.100 0.148 0.000 1.002 241 G HN 0.576 nan 8.290 nan 0.000 0.574 242 D N 1.068 121.337 120.400 -0.218 0.000 2.896 242 D HA 0.501 5.177 4.640 0.060 0.000 0.240 242 D C -0.815 174.948 176.300 -0.895 0.000 1.193 242 D CA -0.018 53.755 54.000 -0.380 0.000 0.983 242 D CB -0.504 40.071 40.800 -0.376 0.000 1.074 242 D HN 0.452 nan 8.370 nan 0.000 0.496 243 W N 0.993 122.103 121.300 -0.316 0.000 3.259 243 W HA 0.319 5.015 4.660 0.059 0.000 0.331 243 W C -0.042 176.226 176.519 -0.417 0.000 1.144 243 W CA -1.226 55.980 57.345 -0.232 0.000 1.227 243 W CB 0.595 30.055 29.460 -0.000 0.000 1.371 243 W HN -0.184 nan 8.180 nan 0.000 0.491 244 N N 1.069 119.749 118.700 -0.034 0.000 2.345 244 N HA 0.253 5.029 4.740 0.060 0.000 0.243 244 N C 0.575 176.085 175.510 -0.001 0.000 1.246 244 N CA 0.885 53.914 53.050 -0.035 0.000 0.863 244 N CB 0.566 39.093 38.487 0.067 0.000 1.096 244 N HN 0.636 nan 8.380 nan 0.000 0.446 245 G N -0.760 108.049 108.800 0.015 0.000 2.531 245 G HA2 0.649 4.645 3.960 0.060 0.000 0.281 245 G HA3 0.649 4.645 3.960 0.060 0.000 0.281 245 G C -1.172 173.734 174.900 0.010 0.000 1.382 245 G CA -0.307 44.804 45.100 0.019 0.000 1.045 245 G HN 0.657 nan 8.290 nan 0.000 0.533 246 A N -1.057 121.765 122.820 0.002 0.000 2.335 246 A HA 0.800 5.156 4.320 0.060 0.000 0.304 246 A C 0.205 177.780 177.584 -0.014 0.000 1.118 246 A CA 0.102 52.125 52.037 -0.023 0.000 0.757 246 A CB 1.366 20.347 19.000 -0.032 0.000 1.188 246 A HN 1.362 nan 8.150 nan 0.000 0.460 247 G N 0.046 108.809 108.800 -0.062 0.000 2.667 247 G HA2 0.681 4.677 3.960 0.060 0.000 0.310 247 G HA3 0.681 4.677 3.960 0.060 0.000 0.310 247 G C -0.204 174.591 174.900 -0.176 0.000 1.259 247 G CA -0.095 44.965 45.100 -0.066 0.000 1.019 247 G HN 1.701 nan 8.290 nan 0.000 0.496 248 A N 0.303 123.037 122.820 -0.143 0.000 3.105 248 A HA 0.516 4.872 4.320 0.060 0.000 0.336 248 A C -0.075 177.453 177.584 -0.093 0.000 1.042 248 A CA -0.579 51.340 52.037 -0.197 0.000 0.851 248 A CB -0.673 18.192 19.000 -0.225 0.000 1.068 248 A HN 0.757 nan 8.150 nan 0.000 0.477 249 H N 0.821 119.846 119.070 -0.074 0.000 3.094 249 H HA 0.106 4.696 4.556 0.057 0.000 0.320 249 H C 0.040 175.340 175.328 -0.046 0.000 1.000 249 H CA 0.605 56.635 56.048 -0.031 0.000 1.413 249 H CB 0.539 30.312 29.762 0.018 0.000 1.405 249 H HN 0.384 nan 8.280 nan 0.000 0.586 250 T N 5.082 119.695 114.554 0.099 0.000 2.801 250 T HA 0.114 4.501 4.350 0.060 0.000 0.306 250 T C 0.272 175.036 174.700 0.106 0.000 1.020 250 T CA -0.958 61.186 62.100 0.073 0.000 0.948 250 T CB 0.148 69.033 68.868 0.028 0.000 0.962 250 T HN 0.544 nan 8.240 nan 0.000 0.465 251 N N 2.893 121.648 118.700 0.092 0.000 2.518 251 N HA 0.330 5.106 4.740 0.060 0.000 0.283 251 N C -1.063 174.481 175.510 0.056 0.000 1.119 251 N CA -0.212 52.862 53.050 0.040 0.000 0.983 251 N CB 1.589 40.018 38.487 -0.096 0.000 1.139 251 N HN 0.667 nan 8.380 nan 0.000 0.465 252 Y N 0.281 120.426 120.300 -0.258 0.000 2.513 252 Y HA 0.351 4.938 4.550 0.061 0.000 0.340 252 Y C -1.105 174.650 175.900 -0.242 0.000 1.055 252 Y CA -0.612 57.286 58.100 -0.336 0.000 1.020 252 Y CB 1.423 39.605 38.460 -0.463 0.000 1.301 252 Y HN 0.609 nan 8.280 nan 0.000 0.453 253 S N 2.602 117.843 115.700 -0.765 0.000 2.535 253 S HA 0.656 5.162 4.470 0.060 0.000 0.272 253 S C -1.059 173.084 174.600 -0.761 0.000 1.149 253 S CA -0.465 57.380 58.200 -0.591 0.000 0.888 253 S CB 1.423 64.523 63.200 -0.167 0.000 1.110 253 S HN 0.897 nan 8.310 nan 0.000 0.463 254 T N -0.486 113.733 114.554 -0.558 0.000 2.952 254 T HA 0.572 4.958 4.350 0.060 0.000 0.286 254 T C 0.989 175.471 174.700 -0.363 0.000 1.024 254 T CA -0.392 61.468 62.100 -0.402 0.000 1.029 254 T CB 1.399 70.140 68.868 -0.211 0.000 1.094 254 T HN 0.689 nan 8.240 nan 0.000 0.515 255 E N 1.483 121.485 120.200 -0.329 0.000 2.095 255 E HA -0.260 4.126 4.350 0.060 0.000 0.212 255 E C 2.160 178.647 176.600 -0.188 0.000 1.044 255 E CA 2.719 58.954 56.400 -0.274 0.000 0.857 255 E CB -0.809 28.791 29.700 -0.166 0.000 0.764 255 E HN 0.798 nan 8.360 nan 0.000 0.462 256 S N -1.024 114.601 115.700 -0.124 0.000 2.453 256 S HA -0.078 4.428 4.470 0.060 0.000 0.231 256 S C 2.054 176.616 174.600 -0.062 0.000 1.005 256 S CA 1.158 59.313 58.200 -0.074 0.000 0.949 256 S CB -0.217 62.958 63.200 -0.041 0.000 0.774 256 S HN 0.246 nan 8.310 nan 0.000 0.510 257 M N 1.392 120.940 119.600 -0.086 0.000 2.288 257 M HA 0.083 4.599 4.480 0.060 0.000 0.266 257 M C 2.055 178.326 176.300 -0.048 0.000 1.072 257 M CA 0.928 56.203 55.300 -0.041 0.000 1.132 257 M CB -0.102 32.480 32.600 -0.029 0.000 1.386 257 M HN 0.355 nan 8.290 nan 0.000 0.432 258 R N -0.209 120.219 120.500 -0.121 0.000 2.317 258 R HA 0.204 4.580 4.340 0.060 0.000 0.208 258 R C 0.619 176.873 176.300 -0.077 0.000 0.914 258 R CA 0.140 56.175 56.100 -0.108 0.000 1.060 258 R CB -0.008 30.166 30.300 -0.210 0.000 1.015 258 R HN 0.180 nan 8.270 nan 0.000 0.498 259 K N 1.318 121.678 120.400 -0.068 0.000 2.177 259 K HA 0.118 4.474 4.320 0.060 0.000 0.238 259 K C -0.358 176.234 176.600 -0.015 0.000 1.015 259 K CA -0.776 55.485 56.287 -0.042 0.000 0.922 259 K CB 0.993 33.464 32.500 -0.048 0.000 1.127 259 K HN -0.241 nan 8.250 nan 0.000 0.469 260 E N -0.001 120.195 120.200 -0.006 0.000 2.502 260 E HA 0.020 4.406 4.350 0.060 0.000 0.261 260 E C 0.197 176.807 176.600 0.016 0.000 0.974 260 E CA 1.710 58.114 56.400 0.007 0.000 0.936 260 E CB 0.188 29.891 29.700 0.006 0.000 0.926 260 E HN 0.699 nan 8.360 nan 0.000 0.459 261 G N 3.009 111.829 108.800 0.034 0.000 2.283 261 G HA2 -0.292 3.704 3.960 0.060 0.000 0.280 261 G HA3 -0.292 3.704 3.960 0.060 0.000 0.280 261 G C 0.977 175.911 174.900 0.058 0.000 1.029 261 G CA 0.669 45.800 45.100 0.052 0.000 0.840 261 G HN 0.761 nan 8.290 nan 0.000 0.505 262 G N -0.521 108.316 108.800 0.061 0.000 2.432 262 G HA2 -0.178 3.818 3.960 0.060 0.000 0.219 262 G HA3 -0.178 3.818 3.960 0.060 0.000 0.219 262 G C 1.372 176.347 174.900 0.125 0.000 1.135 262 G CA 1.483 46.619 45.100 0.060 0.000 0.767 262 G HN 0.567 nan 8.290 nan 0.000 0.550 263 Y N 1.869 122.161 120.300 -0.013 0.000 2.228 263 Y HA -0.158 4.432 4.550 0.066 0.000 0.285 263 Y C 2.606 178.487 175.900 -0.032 0.000 1.178 263 Y CA 1.453 59.544 58.100 -0.015 0.000 1.202 263 Y CB -0.055 38.406 38.460 0.002 0.000 0.974 263 Y HN 0.226 nan 8.280 nan 0.000 0.527 264 E N -0.723 119.469 120.200 -0.013 0.000 2.072 264 E HA -0.115 4.271 4.350 0.060 0.000 0.190 264 E C 2.505 179.045 176.600 -0.100 0.000 0.982 264 E CA 1.341 57.672 56.400 -0.115 0.000 0.803 264 E CB -0.666 28.998 29.700 -0.061 0.000 0.755 264 E HN 0.377 nan 8.360 nan 0.000 0.453 265 V N 1.738 121.630 119.914 -0.036 0.000 2.343 265 V HA -0.239 3.917 4.120 0.060 0.000 0.247 265 V C 2.459 178.529 176.094 -0.040 0.000 1.051 265 V CA 1.344 63.629 62.300 -0.024 0.000 1.036 265 V CB -0.560 31.267 31.823 0.007 0.000 0.654 265 V HN 0.167 nan 8.190 nan 0.000 0.451 266 I N -0.039 120.517 120.570 -0.024 0.000 2.099 266 I HA -0.309 3.898 4.170 0.060 0.000 0.239 266 I C 2.630 178.548 176.117 -0.331 0.000 1.066 266 I CA 1.925 63.179 61.300 -0.075 0.000 1.324 266 I CB -0.441 37.624 38.000 0.108 0.000 1.037 266 I HN 0.273 nan 8.210 nan 0.000 0.401 267 K N 0.756 120.925 120.400 -0.385 0.000 2.103 267 K HA -0.169 4.187 4.320 0.060 0.000 0.207 267 K C 2.212 178.597 176.600 -0.357 0.000 1.048 267 K CA 1.491 57.472 56.287 -0.510 0.000 0.930 267 K CB -0.307 31.934 32.500 -0.432 0.000 0.716 267 K HN 0.358 nan 8.250 nan 0.000 0.444 268 A N 1.755 124.441 122.820 -0.224 0.000 1.858 268 A HA -0.116 4.240 4.320 0.060 0.000 0.216 268 A C 2.448 179.958 177.584 -0.124 0.000 1.190 268 A CA 1.810 53.763 52.037 -0.140 0.000 0.617 268 A CB -0.832 18.119 19.000 -0.082 0.000 0.827 268 A HN 0.318 nan 8.150 nan 0.000 0.443 269 A N 0.065 122.818 122.820 -0.111 0.000 1.892 269 A HA -0.176 4.180 4.320 0.060 0.000 0.218 269 A C 2.136 179.611 177.584 -0.181 0.000 1.188 269 A CA 1.749 53.756 52.037 -0.050 0.000 0.631 269 A CB -0.758 18.284 19.000 0.071 0.000 0.822 269 A HN 0.515 nan 8.150 nan 0.000 0.447 270 I N -0.844 119.466 120.570 -0.433 0.000 2.208 270 I HA -0.274 3.932 4.170 0.060 0.000 0.245 270 I C 2.581 178.522 176.117 -0.294 0.000 1.097 270 I CA 1.795 62.819 61.300 -0.460 0.000 1.363 270 I CB -0.321 37.189 38.000 -0.817 0.000 1.051 270 I HN 0.340 nan 8.210 nan 0.000 0.413 271 E N 1.478 121.521 120.200 -0.261 0.000 2.058 271 E HA -0.222 4.164 4.350 0.060 0.000 0.194 271 E C 2.083 178.603 176.600 -0.133 0.000 0.997 271 E CA 1.577 57.872 56.400 -0.175 0.000 0.801 271 E CB -0.053 29.578 29.700 -0.115 0.000 0.746 271 E HN 0.315 nan 8.360 nan 0.000 0.450 272 K N -0.067 120.308 120.400 -0.042 0.000 2.057 272 K HA -0.125 4.231 4.320 0.060 0.000 0.207 272 K C 2.376 178.949 176.600 -0.046 0.000 1.049 272 K CA 1.268 57.630 56.287 0.125 0.000 0.931 272 K CB -0.371 32.276 32.500 0.244 0.000 0.714 272 K HN 0.207 nan 8.250 nan 0.000 0.440 273 L N 1.428 122.562 121.223 -0.149 0.000 2.042 273 L HA -0.212 4.165 4.340 0.060 0.000 0.210 273 L C 2.716 179.267 176.870 -0.531 0.000 1.076 273 L CA 1.369 56.049 54.840 -0.267 0.000 0.749 273 L CB -0.460 41.589 42.059 -0.017 0.000 0.893 273 L HN 0.214 nan 8.230 nan 0.000 0.432 274 K N 0.543 120.412 120.400 -0.885 0.000 2.113 274 K HA -0.211 4.146 4.320 0.060 0.000 0.208 274 K C 2.067 178.340 176.600 -0.546 0.000 1.047 274 K CA 1.438 56.942 56.287 -1.306 0.000 0.928 274 K CB -0.105 31.804 32.500 -0.984 0.000 0.716 274 K HN 0.277 nan 8.250 nan 0.000 0.446 275 L N -0.016 121.030 121.223 -0.295 0.000 2.156 275 L HA -0.084 4.293 4.340 0.060 0.000 0.208 275 L C 1.698 178.466 176.870 -0.169 0.000 1.095 275 L CA 0.929 55.699 54.840 -0.117 0.000 0.770 275 L CB -0.105 42.025 42.059 0.118 0.000 0.914 275 L HN 0.068 nan 8.230 nan 0.000 0.439 276 R N -1.299 119.011 120.500 -0.316 0.000 2.609 276 R HA 0.058 4.434 4.340 0.060 0.000 0.326 276 R C 1.460 177.584 176.300 -0.293 0.000 1.090 276 R CA -0.148 55.729 56.100 -0.371 0.000 1.072 276 R CB -0.094 29.844 30.300 -0.603 0.000 1.330 276 R HN 0.330 nan 8.270 nan 0.000 0.572 277 H N 1.665 120.577 119.070 -0.264 0.000 2.290 277 H HA -0.141 4.451 4.556 0.060 0.000 0.298 277 H C 1.517 176.798 175.328 -0.079 0.000 1.087 277 H CA 1.806 57.781 56.048 -0.121 0.000 1.291 277 H CB 0.543 30.317 29.762 0.020 0.000 1.369 277 H HN -0.034 nan 8.280 nan 0.000 0.492 278 K N 0.555 120.967 120.400 0.019 0.000 2.059 278 K HA -0.166 4.191 4.320 0.060 0.000 0.212 278 K C 2.266 178.806 176.600 -0.100 0.000 1.050 278 K CA 2.204 58.481 56.287 -0.017 0.000 0.927 278 K CB -0.038 32.475 32.500 0.022 0.000 0.714 278 K HN 0.572 nan 8.250 nan 0.000 0.447 279 E N -1.233 118.908 120.200 -0.098 0.000 2.230 279 E HA -0.140 4.246 4.350 0.060 0.000 0.192 279 E C 1.833 178.370 176.600 -0.105 0.000 0.987 279 E CA 0.998 57.348 56.400 -0.084 0.000 0.841 279 E CB -0.424 29.230 29.700 -0.076 0.000 0.783 279 E HN 0.565 nan 8.360 nan 0.000 0.481 280 H N 0.808 119.646 119.070 -0.386 0.000 2.299 280 H HA -0.029 4.562 4.556 0.059 0.000 0.302 280 H C 2.174 176.999 175.328 -0.839 0.000 1.078 280 H CA 0.955 56.598 56.048 -0.675 0.000 1.323 280 H CB 0.198 29.462 29.762 -0.831 0.000 1.381 280 H HN 0.053 nan 8.280 nan 0.000 0.498 281 I N 1.420 121.661 120.570 -0.548 0.000 2.143 281 I HA -0.302 3.904 4.170 0.060 0.000 0.245 281 I C 2.726 178.768 176.117 -0.126 0.000 1.068 281 I CA 1.378 62.485 61.300 -0.321 0.000 1.326 281 I CB -1.396 36.446 38.000 -0.263 0.000 1.028 281 I HN 0.218 nan 8.210 nan 0.000 0.412 282 A N -0.204 122.549 122.820 -0.111 0.000 2.125 282 A HA 0.087 4.444 4.320 0.060 0.000 0.219 282 A C 2.095 179.678 177.584 -0.002 0.000 1.156 282 A CA 1.618 53.633 52.037 -0.037 0.000 0.671 282 A CB -0.508 18.470 19.000 -0.037 0.000 0.794 282 A HN 0.461 nan 8.150 nan 0.000 0.459 283 A N -2.830 119.989 122.820 -0.002 0.000 2.508 283 A HA 0.435 4.791 4.320 0.060 0.000 0.257 283 A C 0.929 178.658 177.584 0.242 0.000 1.226 283 A CA -0.272 51.809 52.037 0.074 0.000 0.947 283 A CB -0.169 18.840 19.000 0.015 0.000 1.079 283 A HN 0.538 nan 8.150 nan 0.000 0.531 284 Y N 0.537 120.822 120.300 -0.026 0.000 2.493 284 Y HA 0.366 4.953 4.550 0.062 0.000 0.275 284 Y C 1.191 177.087 175.900 -0.006 0.000 1.183 284 Y CA 0.217 58.307 58.100 -0.017 0.000 1.258 284 Y CB 0.456 38.916 38.460 -0.000 0.000 1.108 284 Y HN 0.494 nan 8.280 nan 0.000 0.521 285 G N 1.907 110.783 108.800 0.127 0.000 2.906 285 G HA2 -0.153 3.843 3.960 0.060 0.000 0.686 285 G HA3 -0.153 3.843 3.960 0.060 0.000 0.686 285 G C -0.946 173.999 174.900 0.075 0.000 1.170 285 G CA -0.993 44.150 45.100 0.071 0.000 0.775 285 G HN 0.269 nan 8.290 nan 0.000 0.630 286 E N 0.920 121.158 120.200 0.063 0.000 2.343 286 E HA 0.557 4.943 4.350 0.060 0.000 0.269 286 E C 1.177 177.812 176.600 0.057 0.000 1.047 286 E CA -0.147 56.288 56.400 0.058 0.000 0.874 286 E CB 1.535 31.266 29.700 0.052 0.000 1.033 286 E HN 2.411 nan 8.360 nan 0.000 0.409 287 G N 2.932 111.765 108.800 0.056 0.000 2.175 287 G HA2 -0.385 3.611 3.960 0.060 0.000 0.244 287 G HA3 -0.385 3.611 3.960 0.060 0.000 0.244 287 G C 0.724 175.661 174.900 0.062 0.000 0.982 287 G CA 0.385 45.518 45.100 0.055 0.000 0.641 287 G HN 0.752 nan 8.290 nan 0.000 0.527 288 N N 0.369 119.111 118.700 0.070 0.000 2.272 288 N HA -0.102 4.674 4.740 0.060 0.000 0.185 288 N C 1.996 177.555 175.510 0.082 0.000 1.014 288 N CA 1.554 54.653 53.050 0.082 0.000 0.870 288 N CB -0.055 38.493 38.487 0.101 0.000 0.975 288 N HN 0.661 nan 8.380 nan 0.000 0.433 289 E N 0.470 120.713 120.200 0.073 0.000 2.160 289 E HA -0.188 4.198 4.350 0.060 0.000 0.195 289 E C 1.541 178.184 176.600 0.073 0.000 0.991 289 E CA 1.035 57.478 56.400 0.071 0.000 0.810 289 E CB -0.092 29.645 29.700 0.062 0.000 0.742 289 E HN 0.401 nan 8.360 nan 0.000 0.466 290 R N 0.083 120.625 120.500 0.070 0.000 2.240 290 R HA 0.141 4.517 4.340 0.060 0.000 0.203 290 R C 2.260 178.609 176.300 0.080 0.000 1.011 290 R CA 0.800 56.943 56.100 0.072 0.000 1.007 290 R CB -0.048 30.290 30.300 0.064 0.000 0.911 290 R HN 0.082 nan 8.270 nan 0.000 0.468 291 R N 0.839 121.389 120.500 0.082 0.000 2.087 291 R HA 0.121 4.497 4.340 0.060 0.000 0.216 291 R C 0.232 176.596 176.300 0.107 0.000 1.114 291 R CA 0.378 56.533 56.100 0.092 0.000 1.002 291 R CB 0.240 30.591 30.300 0.085 0.000 0.903 291 R HN 0.053 nan 8.270 nan 0.000 0.445 292 L N 2.812 124.097 121.223 0.104 0.000 2.401 292 L HA 0.175 4.551 4.340 0.060 0.000 0.283 292 L C 0.488 177.413 176.870 0.093 0.000 1.151 292 L CA -0.187 54.716 54.840 0.106 0.000 0.942 292 L CB 1.260 43.390 42.059 0.119 0.000 1.283 292 L HN 0.403 nan 8.230 nan 0.000 0.442 293 T N -3.443 111.164 114.554 0.089 0.000 2.975 293 T HA 0.265 4.651 4.350 0.060 0.000 0.257 293 T C 1.319 176.045 174.700 0.044 0.000 1.003 293 T CA 0.414 62.557 62.100 0.072 0.000 0.932 293 T CB 1.020 69.941 68.868 0.088 0.000 1.087 293 T HN 0.645 nan 8.240 nan 0.000 0.512 294 G N 1.572 110.394 108.800 0.038 0.000 2.234 294 G HA2 -0.217 3.779 3.960 0.060 0.000 0.235 294 G HA3 -0.217 3.779 3.960 0.060 0.000 0.235 294 G C 0.264 175.149 174.900 -0.026 0.000 0.997 294 G CA -0.077 45.026 45.100 0.005 0.000 0.623 294 G HN 0.685 nan 8.290 nan 0.000 0.514 295 R N -0.628 119.850 120.500 -0.037 0.000 2.606 295 R HA 0.594 4.970 4.340 0.060 0.000 0.249 295 R C 0.780 177.036 176.300 -0.075 0.000 1.127 295 R CA -0.452 55.555 56.100 -0.155 0.000 1.133 295 R CB 0.210 30.328 30.300 -0.303 0.000 1.243 295 R HN 0.392 nan 8.270 nan 0.000 0.558 296 H N 1.390 120.457 119.070 -0.005 0.000 2.626 296 H HA -0.172 4.419 4.556 0.059 0.000 0.317 296 H C -0.682 174.658 175.328 0.020 0.000 1.140 296 H CA 1.172 57.223 56.048 0.006 0.000 1.134 296 H CB -1.619 28.159 29.762 0.026 0.000 1.486 296 H HN 0.818 nan 8.280 nan 0.000 0.417 297 E N -1.727 118.509 120.200 0.060 0.000 2.513 297 E HA -0.188 4.198 4.350 0.060 0.000 0.257 297 E C 0.228 176.869 176.600 0.069 0.000 1.098 297 E CA 0.964 57.393 56.400 0.048 0.000 0.752 297 E CB -1.354 28.378 29.700 0.054 0.000 1.324 297 E HN 0.779 nan 8.360 nan 0.000 0.403 298 T N -3.278 111.314 114.554 0.063 0.000 2.916 298 T HA 0.792 5.178 4.350 0.060 0.000 0.292 298 T C -0.115 174.605 174.700 0.032 0.000 1.064 298 T CA -0.455 61.685 62.100 0.066 0.000 1.011 298 T CB 2.341 71.268 68.868 0.099 0.000 1.152 298 T HN 0.369 nan 8.240 nan 0.000 0.510 299 A N 0.915 123.754 122.820 0.031 0.000 2.312 299 A HA 0.628 4.984 4.320 0.060 0.000 0.328 299 A C -0.074 177.540 177.584 0.049 0.000 1.158 299 A CA -0.693 51.354 52.037 0.016 0.000 0.821 299 A CB 0.394 19.384 19.000 -0.017 0.000 1.170 299 A HN 1.019 nan 8.150 nan 0.000 0.490 300 D N 1.096 121.519 120.400 0.039 0.000 2.488 300 D HA 0.094 4.770 4.640 0.060 0.000 0.238 300 D C 1.208 177.569 176.300 0.103 0.000 1.138 300 D CA 0.210 54.245 54.000 0.059 0.000 0.873 300 D CB 0.240 41.062 40.800 0.037 0.000 1.183 300 D HN 0.377 nan 8.370 nan 0.000 0.458 301 I N 2.080 122.726 120.570 0.127 0.000 2.248 301 I HA -0.271 3.936 4.170 0.060 0.000 0.248 301 I C 1.762 178.039 176.117 0.267 0.000 1.107 301 I CA 0.965 62.379 61.300 0.189 0.000 1.373 301 I CB -0.537 37.546 38.000 0.138 0.000 1.055 301 I HN 0.385 nan 8.210 nan 0.000 0.418 302 N N 0.590 119.381 118.700 0.153 0.000 2.250 302 N HA -0.033 4.743 4.740 0.060 0.000 0.181 302 N C 1.146 176.679 175.510 0.038 0.000 1.017 302 N CA 1.404 54.526 53.050 0.119 0.000 0.866 302 N CB -0.321 38.209 38.487 0.073 0.000 0.985 302 N HN 0.560 nan 8.380 nan 0.000 0.429 303 T N -1.688 112.866 114.554 -0.001 0.000 2.899 303 T HA 0.416 4.802 4.350 0.060 0.000 0.284 303 T C -0.354 174.233 174.700 -0.188 0.000 1.004 303 T CA -0.754 61.309 62.100 -0.062 0.000 1.043 303 T CB 1.317 70.172 68.868 -0.021 0.000 1.013 303 T HN 0.035 nan 8.240 nan 0.000 0.518 304 F N 1.895 121.632 119.950 -0.354 0.000 2.480 304 F HA 0.634 5.197 4.527 0.060 0.000 0.329 304 F C -0.201 175.565 175.800 -0.055 0.000 1.091 304 F CA -0.228 57.601 58.000 -0.285 0.000 0.972 304 F CB 1.690 40.483 39.000 -0.345 0.000 1.150 304 F HN 1.028 nan 8.300 nan 0.000 0.467 305 S N 5.229 120.673 115.700 -0.425 0.000 2.596 305 S HA 0.679 5.185 4.470 0.060 0.000 0.270 305 S C -1.600 172.905 174.600 -0.157 0.000 1.155 305 S CA -0.885 57.244 58.200 -0.118 0.000 0.827 305 S CB 2.061 65.207 63.200 -0.091 0.000 1.130 305 S HN 1.014 nan 8.310 nan 0.000 0.467 306 W N 0.127 121.359 121.300 -0.112 0.000 3.042 306 W HA 0.821 5.515 4.660 0.058 0.000 0.342 306 W C -0.668 175.842 176.519 -0.015 0.000 1.240 306 W CA -0.772 56.529 57.345 -0.073 0.000 1.166 306 W CB 0.957 30.423 29.460 0.010 0.000 1.469 306 W HN 1.363 nan 8.180 nan 0.000 0.579 307 G N -0.298 108.557 108.800 0.091 0.000 2.451 307 G HA2 0.394 4.390 3.960 0.060 0.000 0.292 307 G HA3 0.394 4.390 3.960 0.060 0.000 0.292 307 G C -1.040 173.921 174.900 0.101 0.000 1.427 307 G CA -0.280 44.729 45.100 -0.151 0.000 0.792 307 G HN 0.479 nan 8.290 nan 0.000 0.498 308 V N 0.654 120.589 119.914 0.034 0.000 2.261 308 V HA 0.266 4.422 4.120 0.060 0.000 0.235 308 V C 2.575 178.710 176.094 0.070 0.000 1.044 308 V CA 2.199 64.561 62.300 0.103 0.000 1.007 308 V CB -0.428 31.444 31.823 0.081 0.000 0.647 308 V HN 1.214 nan 8.190 nan 0.000 0.462 309 A N 0.673 123.510 122.820 0.028 0.000 2.797 309 A HA 0.268 4.624 4.320 0.060 0.000 0.287 309 A C 0.436 178.026 177.584 0.010 0.000 1.369 309 A CA -0.037 52.013 52.037 0.022 0.000 0.968 309 A CB -0.903 18.103 19.000 0.010 0.000 1.069 309 A HN 0.455 nan 8.150 nan 0.000 0.571 310 N N 0.568 119.276 118.700 0.013 0.000 2.500 310 N HA 0.213 4.989 4.740 0.060 0.000 0.236 310 N C 0.669 176.173 175.510 -0.009 0.000 1.022 310 N CA -0.248 52.796 53.050 -0.010 0.000 0.935 310 N CB 0.397 38.865 38.487 -0.032 0.000 1.147 310 N HN 0.332 nan 8.380 nan 0.000 0.512 311 R N 1.535 122.025 120.500 -0.017 0.000 2.313 311 R HA 0.124 4.500 4.340 0.060 0.000 0.199 311 R C 1.314 177.599 176.300 -0.024 0.000 0.958 311 R CA 0.377 56.464 56.100 -0.020 0.000 1.047 311 R CB 0.347 30.639 30.300 -0.014 0.000 0.955 311 R HN 0.503 nan 8.270 nan 0.000 0.481 312 G N 0.001 108.782 108.800 -0.031 0.000 2.939 312 G HA2 0.147 4.143 3.960 0.060 0.000 0.210 312 G HA3 0.147 4.143 3.960 0.060 0.000 0.210 312 G C 0.324 175.199 174.900 -0.041 0.000 1.160 312 G CA 0.042 45.121 45.100 -0.035 0.000 0.770 312 G HN 0.267 nan 8.290 nan 0.000 0.543 313 A N -0.125 122.669 122.820 -0.044 0.000 2.264 313 A HA 0.650 5.006 4.320 0.060 0.000 0.304 313 A C 1.566 179.102 177.584 -0.081 0.000 1.100 313 A CA 0.152 52.151 52.037 -0.065 0.000 0.839 313 A CB 0.963 19.939 19.000 -0.041 0.000 1.121 313 A HN 0.092 nan 8.150 nan 0.000 0.496 314 S N -0.822 114.772 115.700 -0.177 0.000 2.382 314 S HA -0.011 4.496 4.470 0.060 0.000 0.228 314 S C 0.616 175.145 174.600 -0.118 0.000 1.027 314 S CA 1.234 59.308 58.200 -0.210 0.000 0.991 314 S CB -0.165 62.694 63.200 -0.568 0.000 0.823 314 S HN 0.520 nan 8.310 nan 0.000 0.469 315 V N 1.249 121.108 119.914 -0.092 0.000 2.735 315 V HA 0.535 4.691 4.120 0.060 0.000 0.310 315 V C -0.263 175.952 176.094 0.201 0.000 1.061 315 V CA -0.985 61.391 62.300 0.126 0.000 0.913 315 V CB 2.053 33.995 31.823 0.197 0.000 1.005 315 V HN 0.259 nan 8.190 nan 0.000 0.428 316 R N 2.922 123.560 120.500 0.229 0.000 2.686 316 R HA 0.850 5.227 4.340 0.060 0.000 0.286 316 R C -2.132 174.332 176.300 0.272 0.000 0.969 316 R CA -0.447 55.782 56.100 0.215 0.000 0.898 316 R CB 2.283 32.649 30.300 0.110 0.000 1.183 316 R HN 0.476 nan 8.270 nan 0.000 0.456 317 V N 2.770 122.837 119.914 0.255 0.000 2.495 317 V HA 0.475 4.631 4.120 0.060 0.000 0.298 317 V C 0.638 176.766 176.094 0.058 0.000 1.031 317 V CA -0.684 61.728 62.300 0.186 0.000 0.871 317 V CB 1.641 33.630 31.823 0.276 0.000 0.988 317 V HN 0.971 nan 8.190 nan 0.000 0.432 318 G N 3.137 111.893 108.800 -0.073 0.000 2.432 318 G HA2 0.171 4.167 3.960 0.060 0.000 0.239 318 G HA3 0.171 4.167 3.960 0.060 0.000 0.239 318 G C 0.890 175.736 174.900 -0.090 0.000 1.291 318 G CA -0.323 44.722 45.100 -0.092 0.000 0.863 318 G HN 0.624 nan 8.290 nan 0.000 0.560 319 R N 0.854 121.328 120.500 -0.044 0.000 2.096 319 R HA -0.128 4.248 4.340 0.060 0.000 0.240 319 R C 2.232 178.485 176.300 -0.079 0.000 1.139 319 R CA 1.559 57.630 56.100 -0.047 0.000 0.952 319 R CB -0.653 29.637 30.300 -0.018 0.000 0.854 319 R HN 0.848 nan 8.270 nan 0.000 0.436 320 E N -0.213 119.945 120.200 -0.070 0.000 2.049 320 E HA -0.202 4.184 4.350 0.060 0.000 0.198 320 E C 1.766 178.291 176.600 -0.124 0.000 1.007 320 E CA 2.268 58.625 56.400 -0.070 0.000 0.809 320 E CB -0.014 29.665 29.700 -0.035 0.000 0.749 320 E HN 0.492 nan 8.360 nan 0.000 0.450 321 T N -1.541 112.893 114.554 -0.200 0.000 3.023 321 T HA -0.094 4.292 4.350 0.060 0.000 0.266 321 T C 1.716 176.192 174.700 -0.374 0.000 1.093 321 T CA 1.206 63.154 62.100 -0.253 0.000 1.129 321 T CB 0.092 68.773 68.868 -0.311 0.000 0.899 321 T HN 0.202 nan 8.240 nan 0.000 0.491 322 E N 0.835 120.799 120.200 -0.393 0.000 2.028 322 E HA -0.223 4.163 4.350 0.060 0.000 0.191 322 E C 2.384 178.790 176.600 -0.323 0.000 0.988 322 E CA 0.984 57.048 56.400 -0.560 0.000 0.799 322 E CB -0.338 29.194 29.700 -0.281 0.000 0.755 322 E HN 0.654 nan 8.360 nan 0.000 0.447 323 Q N 0.060 119.757 119.800 -0.171 0.000 2.234 323 Q HA -0.148 4.228 4.340 0.060 0.000 0.206 323 Q C 0.923 176.877 176.000 -0.077 0.000 0.980 323 Q CA 1.593 57.343 55.803 -0.089 0.000 0.869 323 Q CB -0.060 28.644 28.738 -0.057 0.000 0.912 323 Q HN 0.385 nan 8.270 nan 0.000 0.436 324 N N -1.513 117.125 118.700 -0.104 0.000 2.230 324 N HA 0.116 4.892 4.740 0.060 0.000 0.202 324 N C 0.542 176.015 175.510 -0.060 0.000 1.119 324 N CA 0.246 53.258 53.050 -0.063 0.000 0.851 324 N CB 0.818 39.277 38.487 -0.047 0.000 0.990 324 N HN 0.285 nan 8.380 nan 0.000 0.497 325 G N 2.287 111.023 108.800 -0.107 0.000 2.225 325 G HA2 -0.355 3.642 3.960 0.060 0.000 0.272 325 G HA3 -0.355 3.642 3.960 0.060 0.000 0.272 325 G C -0.043 174.869 174.900 0.021 0.000 0.996 325 G CA 1.348 46.433 45.100 -0.025 0.000 0.710 325 G HN 0.553 nan 8.290 nan 0.000 0.522 326 K N -2.529 117.841 120.400 -0.050 0.000 2.562 326 K HA 0.753 5.109 4.320 0.060 0.000 0.267 326 K C 0.249 176.824 176.600 -0.042 0.000 0.938 326 K CA -0.495 55.786 56.287 -0.011 0.000 0.840 326 K CB 1.688 34.190 32.500 0.003 0.000 1.390 326 K HN 1.343 nan 8.250 nan 0.000 0.428 327 G N 0.970 109.767 108.800 -0.005 0.000 2.458 327 G HA2 0.187 4.183 3.960 0.060 0.000 0.066 327 G HA3 0.187 4.183 3.960 0.060 0.000 0.066 327 G C -1.970 172.997 174.900 0.112 0.000 0.986 327 G CA 0.009 45.121 45.100 0.020 0.000 1.131 327 G HN 0.980 nan 8.290 nan 0.000 0.453 328 Y N -0.458 119.894 120.300 0.086 0.000 2.625 328 Y HA 0.842 5.419 4.550 0.044 0.000 0.338 328 Y C -0.818 175.216 175.900 0.224 0.000 1.123 328 Y CA -2.119 56.038 58.100 0.094 0.000 1.046 328 Y CB 1.047 39.520 38.460 0.021 0.000 1.299 328 Y HN 1.105 nan 8.280 nan 0.000 0.464 329 F N -0.817 119.328 119.950 0.325 0.000 2.611 329 F HA 0.729 5.294 4.527 0.063 0.000 0.324 329 F C -0.794 175.240 175.800 0.389 0.000 1.061 329 F CA -1.312 56.846 58.000 0.263 0.000 0.954 329 F CB 2.128 41.235 39.000 0.179 0.000 1.301 329 F HN 0.695 nan 8.300 nan 0.000 0.482 330 E N 1.595 122.038 120.200 0.404 0.000 2.113 330 E HA 0.112 4.499 4.350 0.060 0.000 0.273 330 E C -1.587 175.184 176.600 0.285 0.000 0.924 330 E CA -0.674 55.883 56.400 0.261 0.000 0.764 330 E CB 0.938 30.766 29.700 0.214 0.000 1.104 330 E HN 0.690 nan 8.360 nan 0.000 0.406 331 D N 4.342 124.882 120.400 0.234 0.000 2.393 331 D HA 0.076 4.752 4.640 0.060 0.000 0.232 331 D C 0.498 176.882 176.300 0.139 0.000 1.192 331 D CA -0.106 54.053 54.000 0.265 0.000 0.882 331 D CB 0.530 41.521 40.800 0.319 0.000 1.038 331 D HN 0.462 nan 8.370 nan 0.000 0.499 332 R N 2.770 123.298 120.500 0.047 0.000 2.313 332 R HA 0.116 4.492 4.340 0.060 0.000 0.199 332 R C 1.604 177.979 176.300 0.125 0.000 0.958 332 R CA 0.134 56.183 56.100 -0.085 0.000 1.047 332 R CB 0.467 30.595 30.300 -0.286 0.000 0.955 332 R HN 0.289 nan 8.270 nan 0.000 0.481 333 R N 0.777 121.395 120.500 0.198 0.000 2.090 333 R HA 0.018 4.394 4.340 0.060 0.000 0.228 333 R C -1.592 174.846 176.300 0.230 0.000 1.110 333 R CA 0.309 56.578 56.100 0.282 0.000 0.973 333 R CB -1.072 29.500 30.300 0.454 0.000 0.869 333 R HN 0.142 nan 8.270 nan 0.000 0.440 334 P HA 0.026 nan 4.420 nan 0.000 0.267 334 P C -0.852 176.412 177.300 -0.059 0.000 1.205 334 P CA 0.209 63.154 63.100 -0.258 0.000 0.765 334 P CB 1.124 32.491 31.700 -0.555 0.000 0.828 335 A N 3.027 125.836 122.820 -0.018 0.000 2.406 335 A HA 0.217 4.573 4.320 0.060 0.000 0.243 335 A C 1.598 179.151 177.584 -0.051 0.000 1.082 335 A CA 0.316 52.355 52.037 0.003 0.000 0.786 335 A CB -0.286 18.736 19.000 0.037 0.000 1.029 335 A HN 0.598 nan 8.150 nan 0.000 0.495 336 S N 0.741 116.428 115.700 -0.021 0.000 2.442 336 S HA -0.178 4.328 4.470 0.060 0.000 0.236 336 S C 0.972 175.552 174.600 -0.034 0.000 1.007 336 S CA 1.252 59.442 58.200 -0.016 0.000 0.965 336 S CB -0.505 62.744 63.200 0.082 0.000 0.773 336 S HN 0.912 nan 8.310 nan 0.000 0.504 337 N N 1.286 119.980 118.700 -0.011 0.000 2.268 337 N HA 0.108 4.884 4.740 0.060 0.000 0.204 337 N C 0.491 175.940 175.510 -0.102 0.000 1.124 337 N CA -0.279 52.745 53.050 -0.043 0.000 0.838 337 N CB -0.478 38.045 38.487 0.061 0.000 0.994 337 N HN 0.458 nan 8.380 nan 0.000 0.489 338 M N 1.158 120.671 119.600 -0.145 0.000 2.245 338 M HA -0.024 4.492 4.480 0.060 0.000 0.335 338 M C -0.682 175.474 176.300 -0.240 0.000 1.155 338 M CA 0.559 55.758 55.300 -0.168 0.000 1.055 338 M CB 0.342 32.801 32.600 -0.235 0.000 1.670 338 M HN 0.017 nan 8.290 nan 0.000 0.447 339 D N 7.490 127.830 120.400 -0.101 0.000 2.336 339 D HA 0.251 4.927 4.640 0.060 0.000 0.249 339 D C -1.780 174.433 176.300 -0.144 0.000 1.213 339 D CA -1.878 52.104 54.000 -0.030 0.000 0.870 339 D CB 1.114 42.049 40.800 0.224 0.000 1.076 339 D HN 0.398 nan 8.370 nan 0.000 0.483 340 P HA -0.183 nan 4.420 nan 0.000 0.218 340 P C 1.043 178.260 177.300 -0.139 0.000 1.149 340 P CA 0.942 63.828 63.100 -0.357 0.000 0.817 340 P CB 0.142 31.514 31.700 -0.547 0.000 0.785 341 Y N 0.408 120.771 120.300 0.105 0.000 2.097 341 Y HA -0.171 4.415 4.550 0.061 0.000 0.282 341 Y C 2.717 178.670 175.900 0.088 0.000 1.152 341 Y CA 0.649 58.836 58.100 0.145 0.000 1.136 341 Y CB -1.927 36.663 38.460 0.215 0.000 0.975 341 Y HN -0.240 nan 8.280 nan 0.000 0.498 342 V N -0.956 119.100 119.914 0.237 0.000 2.287 342 V HA -0.266 3.890 4.120 0.060 0.000 0.248 342 V C 2.341 178.459 176.094 0.039 0.000 1.053 342 V CA 1.747 64.117 62.300 0.117 0.000 1.027 342 V CB -1.018 30.867 31.823 0.102 0.000 0.646 342 V HN 0.249 nan 8.190 nan 0.000 0.447 343 V N -0.886 119.018 119.914 -0.016 0.000 2.307 343 V HA -0.257 3.899 4.120 0.060 0.000 0.245 343 V C 2.614 178.662 176.094 -0.077 0.000 1.045 343 V CA 2.586 64.843 62.300 -0.072 0.000 1.024 343 V CB -0.687 30.979 31.823 -0.262 0.000 0.651 343 V HN 0.602 nan 8.190 nan 0.000 0.449 344 T N 0.034 114.503 114.554 -0.140 0.000 2.684 344 T HA -0.187 4.199 4.350 0.060 0.000 0.267 344 T C 2.161 176.879 174.700 0.030 0.000 1.036 344 T CA 2.236 64.152 62.100 -0.306 0.000 1.148 344 T CB -0.238 68.318 68.868 -0.520 0.000 0.863 344 T HN 0.738 nan 8.240 nan 0.000 0.436 345 S N 0.484 116.234 115.700 0.085 0.000 2.387 345 S HA -0.022 4.484 4.470 0.060 0.000 0.226 345 S C 2.207 176.740 174.600 -0.111 0.000 1.026 345 S CA 1.215 59.335 58.200 -0.133 0.000 0.972 345 S CB -0.580 62.525 63.200 -0.158 0.000 0.814 345 S HN 0.542 nan 8.310 nan 0.000 0.477 346 M N 0.992 120.549 119.600 -0.071 0.000 2.213 346 M HA 0.054 4.570 4.480 0.060 0.000 0.263 346 M C 1.842 178.123 176.300 -0.032 0.000 1.062 346 M CA 1.474 56.703 55.300 -0.118 0.000 1.105 346 M CB -0.331 32.117 32.600 -0.252 0.000 1.385 346 M HN 0.363 nan 8.290 nan 0.000 0.417 347 I N -0.043 120.550 120.570 0.037 0.000 2.252 347 I HA -0.214 3.992 4.170 0.060 0.000 0.245 347 I C 2.583 178.717 176.117 0.028 0.000 1.102 347 I CA 1.092 62.449 61.300 0.094 0.000 1.385 347 I CB -0.626 37.348 38.000 -0.044 0.000 1.064 347 I HN 0.367 nan 8.210 nan 0.000 0.414 348 A N 0.089 122.951 122.820 0.070 0.000 1.902 348 A HA -0.251 4.105 4.320 0.060 0.000 0.217 348 A C 2.330 179.982 177.584 0.113 0.000 1.181 348 A CA 1.726 53.859 52.037 0.161 0.000 0.623 348 A CB -0.562 18.517 19.000 0.132 0.000 0.818 348 A HN 0.437 nan 8.150 nan 0.000 0.443 349 E N -0.935 119.291 120.200 0.044 0.000 2.072 349 E HA -0.131 4.255 4.350 0.060 0.000 0.191 349 E C 1.825 178.510 176.600 0.142 0.000 0.985 349 E CA 1.517 57.953 56.400 0.060 0.000 0.801 349 E CB -0.096 29.604 29.700 -0.001 0.000 0.750 349 E HN 0.526 nan 8.360 nan 0.000 0.452 350 T N -0.387 114.249 114.554 0.137 0.000 3.007 350 T HA -0.061 4.325 4.350 0.060 0.000 0.270 350 T C 1.598 176.458 174.700 0.266 0.000 1.107 350 T CA 1.318 63.501 62.100 0.138 0.000 1.118 350 T CB -0.026 68.889 68.868 0.078 0.000 0.889 350 T HN 0.092 nan 8.240 nan 0.000 0.506 351 T N 0.071 114.772 114.554 0.245 0.000 3.000 351 T HA 0.379 4.765 4.350 0.060 0.000 0.248 351 T C 1.513 176.361 174.700 0.247 0.000 1.034 351 T CA 0.083 62.347 62.100 0.273 0.000 1.060 351 T CB 0.232 69.311 68.868 0.352 0.000 0.983 351 T HN 0.233 nan 8.240 nan 0.000 0.482 352 I N -0.609 120.094 120.570 0.221 0.000 3.523 352 I HA 0.103 4.310 4.170 0.060 0.000 0.244 352 I C 2.141 178.345 176.117 0.145 0.000 1.110 352 I CA 0.233 61.634 61.300 0.168 0.000 1.517 352 I CB -0.098 37.998 38.000 0.160 0.000 1.505 352 I HN -0.084 nan 8.210 nan 0.000 0.460 353 V N 0.403 120.407 119.914 0.150 0.000 2.233 353 V HA -0.247 3.909 4.120 0.060 0.000 0.247 353 V C 0.841 177.042 176.094 0.179 0.000 1.050 353 V CA 1.358 63.741 62.300 0.137 0.000 1.010 353 V CB -0.510 31.384 31.823 0.118 0.000 0.637 353 V HN 0.496 nan 8.190 nan 0.000 0.444 354 W N 1.738 123.053 121.300 0.025 0.000 2.181 354 W HA 0.353 5.048 4.660 0.059 0.000 0.335 354 W C 0.405 176.930 176.519 0.010 0.000 1.310 354 W CA 0.183 57.538 57.345 0.017 0.000 1.226 354 W CB 0.261 29.735 29.460 0.022 0.000 1.155 354 W HN 0.010 nan 8.180 nan 0.000 0.565 355 K N 0.000 120.007 120.400 -0.654 0.000 2.780 355 K HA 0.000 4.356 4.320 0.060 0.000 0.191 355 K CA 0.000 55.849 56.287 -0.730 0.000 0.838 355 K CB 0.000 32.294 32.500 -0.343 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543