REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d3c_1_D DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.916 123.138 121.223 -0.002 0.000 2.162 4 L HA 0.117 4.457 4.340 0.001 0.000 0.205 4 L C 2.763 179.632 176.870 -0.000 0.000 1.086 4 L CA 2.912 57.752 54.840 -0.002 0.000 0.778 4 L CB -0.528 41.528 42.059 -0.004 0.000 0.928 4 L HN 0.964 nan 8.230 nan 0.000 0.446 5 T N -5.059 109.495 114.554 -0.001 0.000 3.055 5 T HA -0.091 4.259 4.350 0.001 0.000 0.265 5 T C 1.512 176.213 174.700 0.002 0.000 1.111 5 T CA 0.810 62.910 62.100 0.000 0.000 1.118 5 T CB -0.356 68.511 68.868 -0.002 0.000 0.909 5 T HN 0.182 nan 8.240 nan 0.000 0.501 6 D N 1.428 121.829 120.400 0.001 0.000 2.144 6 D HA 0.039 4.679 4.640 0.001 0.000 0.200 6 D C 2.024 178.327 176.300 0.006 0.000 0.978 6 D CA 0.810 54.812 54.000 0.003 0.000 0.833 6 D CB -0.130 40.671 40.800 0.002 0.000 0.961 6 D HN 0.408 nan 8.370 nan 0.000 0.470 7 L N 0.120 121.347 121.223 0.007 0.000 2.068 7 L HA -0.072 4.269 4.340 0.001 0.000 0.204 7 L C 2.487 179.365 176.870 0.014 0.000 1.076 7 L CA 0.410 55.256 54.840 0.010 0.000 0.753 7 L CB -0.293 41.771 42.059 0.009 0.000 0.910 7 L HN -0.110 nan 8.230 nan 0.000 0.439 8 V N 0.120 120.042 119.914 0.013 0.000 2.594 8 V HA -0.209 3.911 4.120 0.001 0.000 0.253 8 V C 1.401 177.510 176.094 0.024 0.000 1.069 8 V CA 1.436 63.748 62.300 0.020 0.000 1.082 8 V CB -0.590 31.243 31.823 0.017 0.000 0.680 8 V HN 0.495 nan 8.190 nan 0.000 0.469 9 N N -0.320 118.389 118.700 0.015 0.000 2.214 9 N HA 0.231 4.972 4.740 0.001 0.000 0.214 9 N C 0.299 175.816 175.510 0.012 0.000 1.132 9 N CA -0.051 53.007 53.050 0.012 0.000 0.856 9 N CB 0.267 38.756 38.487 0.002 0.000 1.020 9 N HN 0.375 nan 8.380 nan 0.000 0.509 10 L N 1.616 122.848 121.223 0.015 0.000 2.640 10 L HA -0.082 4.258 4.340 0.001 0.000 0.280 10 L C 0.724 177.605 176.870 0.019 0.000 1.229 10 L CA 0.234 55.084 54.840 0.016 0.000 0.919 10 L CB 0.145 42.215 42.059 0.017 0.000 1.168 10 L HN 0.027 nan 8.230 nan 0.000 0.496 11 N N 3.779 122.489 118.700 0.016 0.000 2.401 11 N HA 0.124 4.865 4.740 0.001 0.000 0.255 11 N C 0.680 176.202 175.510 0.020 0.000 1.110 11 N CA 0.016 53.077 53.050 0.019 0.000 0.949 11 N CB 0.955 39.452 38.487 0.015 0.000 1.110 11 N HN 0.524 nan 8.380 nan 0.000 0.490 12 L N 1.813 123.051 121.223 0.024 0.000 2.179 12 L HA -0.064 4.277 4.340 0.001 0.000 0.208 12 L C 1.904 178.786 176.870 0.019 0.000 1.096 12 L CA 0.415 55.269 54.840 0.022 0.000 0.779 12 L CB -0.254 41.821 42.059 0.028 0.000 0.922 12 L HN 0.499 nan 8.230 nan 0.000 0.443 13 S N 0.262 115.974 115.700 0.020 0.000 2.413 13 S HA -0.236 4.234 4.470 0.001 0.000 0.237 13 S C 1.246 175.853 174.600 0.012 0.000 1.044 13 S CA 1.731 59.941 58.200 0.016 0.000 1.024 13 S CB -0.403 62.808 63.200 0.017 0.000 0.829 13 S HN 0.484 nan 8.310 nan 0.000 0.475 14 D N 0.274 120.681 120.400 0.011 0.000 2.371 14 D HA 0.031 4.671 4.640 0.001 0.000 0.221 14 D C 1.417 177.721 176.300 0.008 0.000 0.986 14 D CA 0.974 54.979 54.000 0.009 0.000 0.899 14 D CB -0.120 40.685 40.800 0.008 0.000 0.902 14 D HN 0.478 nan 8.370 nan 0.000 0.530 15 T N -2.155 112.405 114.554 0.009 0.000 3.168 15 T HA 0.098 4.449 4.350 0.001 0.000 0.261 15 T C 0.820 175.524 174.700 0.008 0.000 0.931 15 T CA 0.197 62.302 62.100 0.008 0.000 0.949 15 T CB 1.020 69.893 68.868 0.009 0.000 1.229 15 T HN 0.227 nan 8.240 nan 0.000 0.504 16 T N -0.443 114.116 114.554 0.009 0.000 2.841 16 T HA 0.523 4.873 4.350 0.001 0.000 0.296 16 T C -0.123 174.582 174.700 0.008 0.000 1.166 16 T CA -0.735 61.369 62.100 0.007 0.000 1.007 16 T CB 2.424 71.296 68.868 0.007 0.000 1.253 16 T HN -0.075 nan 8.240 nan 0.000 0.511 17 E N -0.077 120.126 120.200 0.005 0.000 2.442 17 E HA 0.088 4.439 4.350 0.001 0.000 0.195 17 E C 0.285 176.888 176.600 0.005 0.000 1.030 17 E CA 0.120 56.523 56.400 0.004 0.000 0.869 17 E CB 0.220 29.920 29.700 -0.000 0.000 0.857 17 E HN 0.440 nan 8.360 nan 0.000 0.505 18 K N 0.820 121.224 120.400 0.006 0.000 2.336 18 K HA 0.123 4.444 4.320 0.001 0.000 0.262 18 K C -0.365 176.244 176.600 0.015 0.000 0.992 18 K CA 0.192 56.482 56.287 0.007 0.000 0.927 18 K CB 0.576 33.080 32.500 0.006 0.000 0.956 18 K HN -0.136 nan 8.250 nan 0.000 0.495 19 I N 1.931 122.511 120.570 0.016 0.000 2.785 19 I HA 0.361 4.531 4.170 0.001 0.000 0.302 19 I C -0.718 175.423 176.117 0.039 0.000 1.069 19 I CA -0.583 60.733 61.300 0.028 0.000 1.045 19 I CB 1.897 39.910 38.000 0.022 0.000 1.236 19 I HN 0.425 nan 8.210 nan 0.000 0.429 20 I N 4.601 125.208 120.570 0.062 0.000 2.389 20 I HA 0.652 4.822 4.170 0.001 0.000 0.288 20 I C -0.333 175.853 176.117 0.115 0.000 0.999 20 I CA -0.674 60.678 61.300 0.085 0.000 1.129 20 I CB 1.616 39.674 38.000 0.097 0.000 1.288 20 I HN 0.593 nan 8.210 nan 0.000 0.444 21 A N 4.955 127.862 122.820 0.145 0.000 2.303 21 A HA 0.610 4.930 4.320 0.001 0.000 0.320 21 A C -0.548 177.236 177.584 0.334 0.000 1.192 21 A CA -0.479 51.679 52.037 0.202 0.000 0.821 21 A CB 1.138 20.265 19.000 0.211 0.000 1.188 21 A HN 0.694 nan 8.150 nan 0.000 0.492 22 E N 1.933 122.307 120.200 0.292 0.000 2.073 22 E HA 0.457 4.807 4.350 0.001 0.000 0.269 22 E C -1.713 175.096 176.600 0.348 0.000 0.917 22 E CA -0.205 56.393 56.400 0.330 0.000 0.757 22 E CB 0.161 29.995 29.700 0.224 0.000 1.111 22 E HN 0.487 nan 8.360 nan 0.000 0.410 23 Y N 4.152 124.631 120.300 0.299 0.000 2.393 23 Y HA 0.297 4.847 4.550 0.000 0.000 0.338 23 Y C 0.241 176.302 175.900 0.269 0.000 1.029 23 Y CA -0.390 57.907 58.100 0.329 0.000 1.239 23 Y CB 0.501 39.275 38.460 0.524 0.000 1.170 23 Y HN 0.449 nan 8.280 nan 0.000 0.515 24 I N 4.326 125.031 120.570 0.224 0.000 2.441 24 I HA 0.399 4.570 4.170 0.001 0.000 0.295 24 I C -0.668 175.578 176.117 0.214 0.000 0.994 24 I CA -0.705 60.596 61.300 0.002 0.000 1.144 24 I CB 1.232 39.043 38.000 -0.315 0.000 1.314 24 I HN 0.746 nan 8.210 nan 0.000 0.445 25 W N 5.468 126.698 121.300 -0.116 0.000 3.039 25 W HA 0.801 5.462 4.660 0.000 0.000 0.354 25 W C -2.127 174.259 176.519 -0.223 0.000 1.206 25 W CA -1.011 56.243 57.345 -0.151 0.000 1.134 25 W CB 0.450 29.825 29.460 -0.143 0.000 1.493 25 W HN 0.072 nan 8.180 nan 0.000 0.591 26 I N 2.485 123.021 120.570 -0.057 0.000 2.377 26 I HA 0.593 4.764 4.170 0.001 0.000 0.293 26 I C 0.859 176.949 176.117 -0.044 0.000 0.987 26 I CA -0.673 60.472 61.300 -0.258 0.000 1.185 26 I CB 1.275 38.990 38.000 -0.476 0.000 1.341 26 I HN 0.738 nan 8.210 nan 0.000 0.455 27 G N 2.976 111.707 108.800 -0.116 0.000 2.525 27 G HA2 0.344 4.304 3.960 0.001 0.000 0.287 27 G HA3 0.344 4.304 3.960 0.001 0.000 0.287 27 G C 1.058 175.979 174.900 0.036 0.000 1.350 27 G CA -0.052 45.054 45.100 0.009 0.000 1.039 27 G HN 0.785 nan 8.290 nan 0.000 0.513 28 G N -0.570 108.267 108.800 0.062 0.000 2.485 28 G HA2 -0.193 3.767 3.960 0.001 0.000 0.221 28 G HA3 -0.193 3.767 3.960 0.001 0.000 0.221 28 G C 1.912 176.829 174.900 0.029 0.000 1.115 28 G CA 1.936 47.066 45.100 0.050 0.000 0.751 28 G HN 1.051 nan 8.290 nan 0.000 0.567 29 S N -0.831 114.882 115.700 0.022 0.000 2.558 29 S HA 0.362 4.833 4.470 0.001 0.000 0.217 29 S C 1.949 176.569 174.600 0.034 0.000 0.975 29 S CA 0.938 59.155 58.200 0.027 0.000 0.912 29 S CB -0.021 63.196 63.200 0.029 0.000 0.776 29 S HN 1.536 nan 8.310 nan 0.000 0.526 30 G N 0.829 109.639 108.800 0.018 0.000 2.184 30 G HA2 -0.239 3.721 3.960 0.001 0.000 0.264 30 G HA3 -0.239 3.721 3.960 0.001 0.000 0.264 30 G C 0.585 175.531 174.900 0.077 0.000 0.975 30 G CA 0.719 45.834 45.100 0.025 0.000 0.642 30 G HN 0.485 nan 8.290 nan 0.000 0.536 31 M N 0.958 120.604 119.600 0.077 0.000 2.268 31 M HA 0.216 4.696 4.480 0.001 0.000 0.355 31 M C -0.199 176.171 176.300 0.116 0.000 0.938 31 M CA 0.294 55.688 55.300 0.158 0.000 1.025 31 M CB 0.480 33.161 32.600 0.135 0.000 1.773 31 M HN 0.438 nan 8.290 nan 0.000 0.613 32 D N 1.617 122.027 120.400 0.016 0.000 2.349 32 D HA 0.352 4.993 4.640 0.001 0.000 0.232 32 D C -0.409 175.817 176.300 -0.123 0.000 1.071 32 D CA -0.266 53.720 54.000 -0.023 0.000 0.832 32 D CB 1.601 42.376 40.800 -0.041 0.000 1.086 32 D HN 0.143 nan 8.370 nan 0.000 0.504 33 L N 2.138 123.314 121.223 -0.078 0.000 2.397 33 L HA 0.347 4.687 4.340 0.001 0.000 0.271 33 L C 0.880 177.561 176.870 -0.315 0.000 1.148 33 L CA -0.317 54.427 54.840 -0.161 0.000 0.825 33 L CB 0.571 42.671 42.059 0.069 0.000 1.117 33 L HN 0.183 nan 8.230 nan 0.000 0.456 34 R N 1.755 121.850 120.500 -0.674 0.000 2.771 34 R HA 0.697 5.037 4.340 0.001 0.000 0.274 34 R C -1.129 174.484 176.300 -1.145 0.000 0.987 34 R CA -0.752 54.751 56.100 -0.995 0.000 0.908 34 R CB 2.156 31.507 30.300 -1.581 0.000 1.213 34 R HN 0.732 nan 8.270 nan 0.000 0.468 35 S N 0.285 115.567 115.700 -0.697 0.000 2.537 35 S HA 0.669 5.140 4.470 0.001 0.000 0.270 35 S C -1.048 173.555 174.600 0.004 0.000 1.142 35 S CA -0.997 57.046 58.200 -0.262 0.000 0.870 35 S CB 2.524 65.736 63.200 0.020 0.000 1.112 35 S HN 0.654 nan 8.310 nan 0.000 0.466 36 K N 0.507 121.066 120.400 0.265 0.000 2.466 36 K HA 0.927 5.247 4.320 0.001 0.000 0.260 36 K C -1.037 175.809 176.600 0.408 0.000 1.011 36 K CA -1.219 55.222 56.287 0.258 0.000 0.871 36 K CB 1.874 34.469 32.500 0.158 0.000 1.404 36 K HN 0.937 nan 8.250 nan 0.000 0.450 37 A N 1.095 124.145 122.820 0.383 0.000 2.374 37 A HA 0.756 5.077 4.320 0.001 0.000 0.317 37 A C -1.061 176.743 177.584 0.367 0.000 1.094 37 A CA -1.027 51.243 52.037 0.388 0.000 0.765 37 A CB 1.166 20.315 19.000 0.247 0.000 1.268 37 A HN 0.884 nan 8.150 nan 0.000 0.438 38 R N 0.135 120.736 120.500 0.168 0.000 2.837 38 R HA 0.737 5.078 4.340 0.001 0.000 0.271 38 R C -1.318 174.961 176.300 -0.035 0.000 0.993 38 R CA -0.521 55.538 56.100 -0.068 0.000 0.931 38 R CB 1.253 31.157 30.300 -0.659 0.000 1.206 38 R HN 0.456 nan 8.270 nan 0.000 0.474 39 T N 2.898 117.420 114.554 -0.053 0.000 2.817 39 T HA 0.401 4.752 4.350 0.001 0.000 0.293 39 T C 0.072 174.733 174.700 -0.065 0.000 0.964 39 T CA -0.509 61.573 62.100 -0.029 0.000 1.085 39 T CB 0.585 69.445 68.868 -0.014 0.000 0.921 39 T HN 0.286 nan 8.240 nan 0.000 0.502 40 L N 4.230 125.432 121.223 -0.035 0.000 2.341 40 L HA 0.389 4.729 4.340 0.001 0.000 0.267 40 L C -1.728 175.128 176.870 -0.024 0.000 1.009 40 L CA -2.672 52.144 54.840 -0.040 0.000 0.819 40 L CB 2.291 44.336 42.059 -0.024 0.000 1.323 40 L HN 0.350 nan 8.230 nan 0.000 0.425 41 P HA 0.031 nan 4.420 nan 0.000 0.222 41 P C 0.295 177.587 177.300 -0.013 0.000 1.153 41 P CA 0.443 63.532 63.100 -0.020 0.000 0.798 41 P CB 0.416 32.102 31.700 -0.024 0.000 0.796 42 G N -1.529 107.263 108.800 -0.013 0.000 2.649 42 G HA2 0.501 4.461 3.960 0.001 0.000 0.290 42 G HA3 0.501 4.461 3.960 0.001 0.000 0.290 42 G C -3.271 171.623 174.900 -0.009 0.000 1.426 42 G CA -1.333 43.761 45.100 -0.009 0.000 0.794 42 G HN -0.332 nan 8.290 nan 0.000 0.483 43 P HA 0.360 nan 4.420 nan 0.000 0.266 43 P C -0.577 176.712 177.300 -0.018 0.000 1.193 43 P CA -0.157 62.937 63.100 -0.010 0.000 0.770 43 P CB 1.089 32.782 31.700 -0.012 0.000 0.836 44 V N 1.889 121.790 119.914 -0.022 0.000 2.760 44 V HA 0.327 4.447 4.120 0.001 0.000 0.309 44 V C 0.674 176.741 176.094 -0.045 0.000 1.077 44 V CA -0.345 61.936 62.300 -0.032 0.000 0.910 44 V CB 2.076 33.881 31.823 -0.031 0.000 1.008 44 V HN 0.645 nan 8.190 nan 0.000 0.424 45 T N -0.794 113.730 114.554 -0.051 0.000 2.975 45 T HA 0.176 4.526 4.350 0.001 0.000 0.257 45 T C 0.052 174.707 174.700 -0.076 0.000 1.003 45 T CA 0.017 62.077 62.100 -0.067 0.000 0.932 45 T CB 0.267 69.098 68.868 -0.061 0.000 1.087 45 T HN 0.636 nan 8.240 nan 0.000 0.512 46 D N 1.774 122.136 120.400 -0.063 0.000 2.344 46 D HA 0.401 5.041 4.640 0.001 0.000 0.239 46 D C -1.880 174.383 176.300 -0.062 0.000 1.064 46 D CA -2.486 51.476 54.000 -0.063 0.000 0.829 46 D CB 2.091 42.862 40.800 -0.048 0.000 1.129 46 D HN -0.239 nan 8.370 nan 0.000 0.506 47 P HA -0.206 nan 4.420 nan 0.000 0.218 47 P C 0.971 178.245 177.300 -0.044 0.000 1.154 47 P CA 1.301 64.364 63.100 -0.062 0.000 0.872 47 P CB 0.036 31.704 31.700 -0.053 0.000 0.790 48 S N -1.528 114.147 115.700 -0.041 0.000 2.555 48 S HA 0.012 4.482 4.470 0.001 0.000 0.230 48 S C 1.412 175.986 174.600 -0.043 0.000 0.978 48 S CA 0.595 58.768 58.200 -0.044 0.000 0.934 48 S CB -0.648 62.527 63.200 -0.042 0.000 0.766 48 S HN 0.241 nan 8.310 nan 0.000 0.533 49 K N 0.473 120.850 120.400 -0.039 0.000 2.374 49 K HA 0.343 4.663 4.320 0.001 0.000 0.196 49 K C -0.211 176.372 176.600 -0.028 0.000 1.023 49 K CA -0.068 56.198 56.287 -0.035 0.000 1.103 49 K CB 0.120 32.600 32.500 -0.034 0.000 0.848 49 K HN 0.368 nan 8.250 nan 0.000 0.528 50 L N 3.368 124.577 121.223 -0.023 0.000 2.312 50 L HA 0.266 4.606 4.340 0.001 0.000 0.281 50 L C -2.003 174.883 176.870 0.027 0.000 1.070 50 L CA -2.204 52.638 54.840 0.004 0.000 0.805 50 L CB 0.663 42.720 42.059 -0.004 0.000 1.174 50 L HN -0.064 nan 8.230 nan 0.000 0.434 51 P HA 0.118 nan 4.420 nan 0.000 0.272 51 P C -0.913 176.460 177.300 0.122 0.000 1.223 51 P CA -0.337 62.778 63.100 0.025 0.000 0.784 51 P CB 0.797 32.472 31.700 -0.042 0.000 0.923 52 K N 0.690 121.151 120.400 0.102 0.000 2.120 52 K HA 0.367 4.687 4.320 0.001 0.000 0.245 52 K C -0.324 176.449 176.600 0.288 0.000 1.024 52 K CA 0.045 56.461 56.287 0.214 0.000 0.906 52 K CB 0.409 32.978 32.500 0.114 0.000 1.051 52 K HN 0.472 nan 8.250 nan 0.000 0.491 53 W N 0.531 121.889 121.300 0.095 0.000 3.003 53 W HA 0.289 4.950 4.660 0.000 0.000 0.362 53 W C -1.499 174.995 176.519 -0.041 0.000 1.213 53 W CA -0.728 56.590 57.345 -0.044 0.000 1.157 53 W CB 0.968 30.267 29.460 -0.268 0.000 1.493 53 W HN 0.778 nan 8.180 nan 0.000 0.589 54 N N 0.957 119.566 118.700 -0.152 0.000 2.571 54 N HA 0.606 5.346 4.740 0.001 0.000 0.273 54 N C -1.663 173.500 175.510 -0.578 0.000 1.340 54 N CA -0.392 52.454 53.050 -0.341 0.000 0.789 54 N CB 3.070 41.422 38.487 -0.225 0.000 1.514 54 N HN 0.429 nan 8.380 nan 0.000 0.499 55 Y N -2.560 117.402 120.300 -0.563 0.000 2.705 55 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 55 Y C -1.309 174.406 175.900 -0.309 0.000 1.221 55 Y CA -1.195 56.584 58.100 -0.534 0.000 1.059 55 Y CB 0.575 38.578 38.460 -0.761 0.000 1.298 55 Y HN 0.400 nan 8.280 nan 0.000 0.459 56 D N 0.963 121.386 120.400 0.038 0.000 2.455 56 D HA 0.186 4.826 4.640 0.001 0.000 0.234 56 D C 1.245 177.623 176.300 0.130 0.000 1.224 56 D CA 0.675 54.679 54.000 0.008 0.000 0.999 56 D CB 0.745 41.568 40.800 0.038 0.000 1.072 56 D HN 0.929 nan 8.370 nan 0.000 0.514 57 G N 2.186 110.916 108.800 -0.117 0.000 2.479 57 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 57 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 57 G C 1.515 176.452 174.900 0.061 0.000 1.115 57 G CA 1.010 46.118 45.100 0.013 0.000 0.757 57 G HN 0.543 nan 8.290 nan 0.000 0.560 58 S N 0.058 115.766 115.700 0.014 0.000 2.442 58 S HA -0.009 4.462 4.470 0.001 0.000 0.236 58 S C 2.079 176.708 174.600 0.048 0.000 1.007 58 S CA 1.626 59.837 58.200 0.018 0.000 0.965 58 S CB -0.189 63.009 63.200 -0.003 0.000 0.773 58 S HN 0.135 nan 8.310 nan 0.000 0.504 59 S N 0.881 116.630 115.700 0.083 0.000 2.556 59 S HA 0.151 4.621 4.470 0.001 0.000 0.216 59 S C 1.157 175.819 174.600 0.103 0.000 0.970 59 S CA 0.521 58.770 58.200 0.083 0.000 0.912 59 S CB 0.372 63.618 63.200 0.078 0.000 0.790 59 S HN 0.904 nan 8.310 nan 0.000 0.504 60 T N -2.293 112.349 114.554 0.146 0.000 3.170 60 T HA 0.437 4.787 4.350 0.001 0.000 0.288 60 T C 1.100 175.867 174.700 0.112 0.000 0.992 60 T CA 0.302 62.490 62.100 0.147 0.000 0.909 60 T CB 0.406 69.435 68.868 0.267 0.000 1.133 60 T HN 0.325 nan 8.240 nan 0.000 0.530 61 G N 1.737 110.586 108.800 0.083 0.000 2.273 61 G HA2 -0.272 3.688 3.960 0.001 0.000 0.280 61 G HA3 -0.272 3.688 3.960 0.001 0.000 0.280 61 G C 0.285 175.216 174.900 0.052 0.000 1.047 61 G CA 0.593 45.725 45.100 0.054 0.000 0.869 61 G HN 0.600 nan 8.290 nan 0.000 0.502 62 Q N -1.435 118.402 119.800 0.061 0.000 2.179 62 Q HA 0.591 4.931 4.340 0.001 0.000 0.244 62 Q C 0.813 176.803 176.000 -0.017 0.000 0.808 62 Q CA 0.704 56.529 55.803 0.037 0.000 0.955 62 Q CB 1.258 30.053 28.738 0.094 0.000 1.141 62 Q HN 1.141 nan 8.270 nan 0.000 0.485 63 A N 1.328 124.136 122.820 -0.020 0.000 2.606 63 A HA 0.672 4.993 4.320 0.001 0.000 0.293 63 A C -2.841 174.725 177.584 -0.031 0.000 1.082 63 A CA -1.307 50.702 52.037 -0.048 0.000 0.685 63 A CB 1.108 20.050 19.000 -0.096 0.000 1.284 63 A HN -0.154 nan 8.150 nan 0.000 0.408 64 P HA 0.275 nan 4.420 nan 0.000 0.276 64 P C 1.003 178.286 177.300 -0.029 0.000 1.252 64 P CA 0.356 63.441 63.100 -0.025 0.000 0.802 64 P CB 0.840 32.526 31.700 -0.024 0.000 1.035 65 G N 1.325 110.113 108.800 -0.020 0.000 2.422 65 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 65 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 65 G C 0.902 175.787 174.900 -0.025 0.000 1.146 65 G CA 0.619 45.708 45.100 -0.020 0.000 0.769 65 G HN 0.518 nan 8.290 nan 0.000 0.547 66 E N -0.075 120.111 120.200 -0.024 0.000 2.371 66 E HA 0.101 4.451 4.350 0.001 0.000 0.194 66 E C 0.486 177.067 176.600 -0.032 0.000 1.012 66 E CA 0.703 57.088 56.400 -0.025 0.000 0.860 66 E CB 0.265 29.953 29.700 -0.020 0.000 0.811 66 E HN 0.334 nan 8.360 nan 0.000 0.502 67 D N -0.350 120.026 120.400 -0.040 0.000 2.861 67 D HA 0.092 4.732 4.640 0.001 0.000 0.357 67 D C 0.432 176.689 176.300 -0.072 0.000 1.250 67 D CA -0.008 53.961 54.000 -0.052 0.000 0.802 67 D CB 0.014 40.786 40.800 -0.047 0.000 1.141 67 D HN -0.019 nan 8.370 nan 0.000 0.489 68 S N -0.293 115.362 115.700 -0.076 0.000 2.489 68 S HA 0.031 4.501 4.470 0.001 0.000 0.228 68 S C 0.742 175.243 174.600 -0.165 0.000 0.995 68 S CA 0.065 58.207 58.200 -0.097 0.000 0.934 68 S CB -0.109 63.048 63.200 -0.072 0.000 0.771 68 S HN 0.289 nan 8.310 nan 0.000 0.522 69 E N 1.137 121.237 120.200 -0.167 0.000 2.316 69 E HA 0.428 4.778 4.350 0.001 0.000 0.275 69 E C -1.191 175.225 176.600 -0.307 0.000 1.029 69 E CA -0.285 55.974 56.400 -0.234 0.000 0.871 69 E CB 1.407 31.010 29.700 -0.161 0.000 1.022 69 E HN 0.145 nan 8.360 nan 0.000 0.418 70 V N 4.536 124.140 119.914 -0.517 0.000 2.789 70 V HA 0.338 4.459 4.120 0.001 0.000 0.311 70 V C -0.320 175.451 176.094 -0.538 0.000 1.073 70 V CA -0.935 61.017 62.300 -0.579 0.000 0.921 70 V CB 1.858 33.165 31.823 -0.860 0.000 1.009 70 V HN 0.531 nan 8.190 nan 0.000 0.426 71 I N 4.477 124.889 120.570 -0.263 0.000 2.437 71 I HA 0.487 4.657 4.170 0.001 0.000 0.298 71 I C -0.353 175.794 176.117 0.051 0.000 0.984 71 I CA -0.494 60.772 61.300 -0.057 0.000 1.214 71 I CB 1.582 39.645 38.000 0.106 0.000 1.365 71 I HN 0.402 nan 8.210 nan 0.000 0.469 72 L N 6.054 127.394 121.223 0.195 0.000 2.287 72 L HA 0.366 4.706 4.340 0.001 0.000 0.287 72 L C -1.037 176.175 176.870 0.569 0.000 1.022 72 L CA -0.731 54.303 54.840 0.323 0.000 0.814 72 L CB 0.962 43.216 42.059 0.326 0.000 1.217 72 L HN 0.315 nan 8.230 nan 0.000 0.420 73 Y N 3.491 123.961 120.300 0.283 0.000 2.353 73 Y HA 0.370 4.921 4.550 0.000 0.000 0.340 73 Y C -2.109 173.904 175.900 0.189 0.000 0.972 73 Y CA -3.692 54.545 58.100 0.228 0.000 1.157 73 Y CB 0.797 39.406 38.460 0.249 0.000 1.157 73 Y HN 0.354 nan 8.280 nan 0.000 0.495 74 P HA 0.085 nan 4.420 nan 0.000 0.267 74 P C 0.168 177.534 177.300 0.110 0.000 1.205 74 P CA 0.194 63.353 63.100 0.099 0.000 0.765 74 P CB 0.996 32.695 31.700 -0.002 0.000 0.828 75 Q N 1.333 121.192 119.800 0.099 0.000 2.384 75 Q HA 0.369 4.709 4.340 0.001 0.000 0.264 75 Q C 0.182 176.209 176.000 0.044 0.000 0.825 75 Q CA 0.423 56.288 55.803 0.103 0.000 0.984 75 Q CB 0.957 29.792 28.738 0.162 0.000 1.183 75 Q HN 0.500 nan 8.270 nan 0.000 0.537 76 A N 0.776 123.608 122.820 0.021 0.000 2.520 76 A HA 0.712 5.032 4.320 0.001 0.000 0.298 76 A C -1.160 176.285 177.584 -0.230 0.000 1.051 76 A CA -0.523 51.445 52.037 -0.115 0.000 0.690 76 A CB 1.233 20.218 19.000 -0.025 0.000 1.281 76 A HN 0.119 nan 8.150 nan 0.000 0.402 77 I N 1.426 121.720 120.570 -0.461 0.000 2.460 77 I HA 0.646 4.816 4.170 0.001 0.000 0.298 77 I C -1.176 174.473 176.117 -0.781 0.000 0.989 77 I CA -0.415 60.656 61.300 -0.382 0.000 1.173 77 I CB 1.581 39.443 38.000 -0.230 0.000 1.338 77 I HN 0.626 nan 8.210 nan 0.000 0.456 78 F N 3.238 123.169 119.950 -0.031 0.000 2.613 78 F HA 0.437 4.964 4.527 0.000 0.000 0.310 78 F C -0.236 175.550 175.800 -0.023 0.000 1.085 78 F CA -1.058 56.922 58.000 -0.033 0.000 0.945 78 F CB 1.373 40.363 39.000 -0.016 0.000 1.298 78 F HN 0.169 nan 8.300 nan 0.000 0.455 79 K N 0.851 121.336 120.400 0.143 0.000 2.350 79 K HA 0.129 4.450 4.320 0.001 0.000 0.279 79 K C -0.737 175.988 176.600 0.208 0.000 1.027 79 K CA -0.433 55.905 56.287 0.084 0.000 0.969 79 K CB 0.422 32.833 32.500 -0.148 0.000 0.954 79 K HN 0.432 nan 8.250 nan 0.000 0.474 80 D N 4.226 124.760 120.400 0.224 0.000 2.336 80 D HA 0.049 4.690 4.640 0.001 0.000 0.249 80 D C -1.617 174.775 176.300 0.152 0.000 1.213 80 D CA -2.323 51.802 54.000 0.210 0.000 0.870 80 D CB 1.153 42.088 40.800 0.225 0.000 1.076 80 D HN 0.240 nan 8.370 nan 0.000 0.483 81 P HA -0.033 nan 4.420 nan 0.000 0.231 81 P C 1.141 178.126 177.300 -0.525 0.000 1.168 81 P CA 0.514 63.338 63.100 -0.460 0.000 0.779 81 P CB 0.104 31.444 31.700 -0.599 0.000 0.844 82 F N 0.761 120.696 119.950 -0.025 0.000 2.123 82 F HA 0.136 4.663 4.527 0.000 0.000 0.289 82 F C 2.756 178.546 175.800 -0.018 0.000 1.099 82 F CA 0.809 58.791 58.000 -0.029 0.000 1.234 82 F CB -0.857 38.148 39.000 0.009 0.000 1.034 82 F HN -0.307 nan 8.300 nan 0.000 0.479 83 R N 0.109 120.737 120.500 0.213 0.000 2.193 83 R HA 0.085 4.425 4.340 0.001 0.000 0.213 83 R C 0.650 177.000 176.300 0.084 0.000 1.055 83 R CA 0.211 56.392 56.100 0.135 0.000 0.995 83 R CB -0.133 30.257 30.300 0.149 0.000 0.893 83 R HN 0.206 nan 8.270 nan 0.000 0.459 84 R N -1.860 118.681 120.500 0.068 0.000 3.819 84 R HA -0.286 4.054 4.340 0.001 0.000 0.488 84 R C 0.954 177.332 176.300 0.130 0.000 0.241 84 R CA 0.902 57.047 56.100 0.076 0.000 1.530 84 R CB -1.483 28.794 30.300 -0.038 0.000 1.019 84 R HN 0.456 nan 8.270 nan 0.000 0.557 85 G N -0.301 108.575 108.800 0.127 0.000 2.672 85 G HA2 -0.411 3.550 3.960 0.001 0.000 0.324 85 G HA3 -0.411 3.550 3.960 0.001 0.000 0.324 85 G C 0.289 175.248 174.900 0.098 0.000 1.286 85 G CA 0.847 46.007 45.100 0.100 0.000 1.004 85 G HN 0.665 nan 8.290 nan 0.000 0.548 86 N N 2.366 121.106 118.700 0.066 0.000 2.280 86 N HA 0.064 4.804 4.740 0.001 0.000 0.192 86 N C 0.441 175.984 175.510 0.056 0.000 1.109 86 N CA 0.105 53.182 53.050 0.047 0.000 0.855 86 N CB -0.133 38.369 38.487 0.026 0.000 0.974 86 N HN 0.492 nan 8.380 nan 0.000 0.482 87 N N 1.466 120.216 118.700 0.083 0.000 2.444 87 N HA 0.230 4.971 4.740 0.001 0.000 0.255 87 N C 0.341 175.917 175.510 0.109 0.000 1.255 87 N CA 0.113 53.220 53.050 0.094 0.000 0.933 87 N CB 1.509 40.062 38.487 0.110 0.000 1.143 87 N HN 0.174 nan 8.380 nan 0.000 0.453 88 I N -2.452 118.182 120.570 0.107 0.000 2.865 88 I HA 0.508 4.679 4.170 0.001 0.000 0.302 88 I C -1.047 175.145 176.117 0.124 0.000 1.140 88 I CA -1.090 60.270 61.300 0.100 0.000 1.021 88 I CB 1.658 39.683 38.000 0.042 0.000 1.233 88 I HN 0.134 nan 8.210 nan 0.000 0.427 89 L N 4.631 125.940 121.223 0.144 0.000 2.322 89 L HA 0.702 5.043 4.340 0.001 0.000 0.279 89 L C -0.714 176.217 176.870 0.101 0.000 1.036 89 L CA -1.097 53.820 54.840 0.129 0.000 0.807 89 L CB 1.905 44.058 42.059 0.157 0.000 1.226 89 L HN 0.406 nan 8.230 nan 0.000 0.433 90 V N 3.490 123.408 119.914 0.007 0.000 2.447 90 V HA 0.295 4.416 4.120 0.001 0.000 0.292 90 V C -0.032 176.058 176.094 -0.008 0.000 1.021 90 V CA -0.431 61.820 62.300 -0.082 0.000 0.850 90 V CB 1.591 33.166 31.823 -0.414 0.000 1.005 90 V HN 0.683 nan 8.190 nan 0.000 0.426 91 M N 4.994 124.662 119.600 0.113 0.000 2.233 91 M HA 0.520 5.000 4.480 0.001 0.000 0.350 91 M C -0.432 175.958 176.300 0.151 0.000 1.176 91 M CA 0.462 55.856 55.300 0.157 0.000 1.150 91 M CB 0.530 33.301 32.600 0.285 0.000 1.530 91 M HN 0.729 nan 8.290 nan 0.000 0.459 92 C N 2.289 121.698 119.300 0.181 0.000 2.973 92 C HA 0.765 5.225 4.460 0.001 0.000 0.329 92 C C -0.727 174.372 174.990 0.182 0.000 1.327 92 C CA -0.694 58.455 59.018 0.219 0.000 1.632 92 C CB 2.399 30.319 27.740 0.301 0.000 2.098 92 C HN 0.818 nan 8.230 nan 0.000 0.469 93 D N -0.392 120.117 120.400 0.183 0.000 2.738 93 D HA 0.555 5.195 4.640 0.001 0.000 0.237 93 D C -1.412 174.824 176.300 -0.108 0.000 1.123 93 D CA -0.061 53.966 54.000 0.046 0.000 0.856 93 D CB 1.757 42.699 40.800 0.237 0.000 1.552 93 D HN 0.607 nan 8.370 nan 0.000 0.480 94 C N 2.988 122.023 119.300 -0.441 0.000 2.351 94 C HA 0.672 5.132 4.460 0.001 0.000 0.326 94 C C -0.864 173.600 174.990 -0.876 0.000 1.272 94 C CA -0.528 58.211 59.018 -0.466 0.000 1.650 94 C CB -0.576 27.038 27.740 -0.210 0.000 2.257 94 C HN 0.474 nan 8.230 nan 0.000 0.505 95 Y N 0.334 120.421 120.300 -0.355 0.000 2.562 95 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 95 Y C 0.822 176.564 175.900 -0.263 0.000 1.045 95 Y CA -0.697 57.176 58.100 -0.377 0.000 1.028 95 Y CB 1.432 39.532 38.460 -0.600 0.000 1.297 95 Y HN 0.686 nan 8.280 nan 0.000 0.463 96 T N -1.476 113.050 114.554 -0.046 0.000 2.748 96 T HA 0.144 4.495 4.350 0.001 0.000 0.304 96 T C -2.058 172.628 174.700 -0.023 0.000 1.041 96 T CA -1.354 60.710 62.100 -0.060 0.000 1.033 96 T CB 0.942 69.774 68.868 -0.059 0.000 0.995 96 T HN 0.391 nan 8.240 nan 0.000 0.536 97 P HA 0.153 nan 4.420 nan 0.000 0.226 97 P C 1.092 178.392 177.300 0.000 0.000 1.153 97 P CA 0.661 63.753 63.100 -0.014 0.000 0.777 97 P CB -0.251 31.430 31.700 -0.032 0.000 0.794 98 A N -0.436 122.379 122.820 -0.009 0.000 2.235 98 A HA 0.413 4.733 4.320 0.001 0.000 0.208 98 A C 1.657 179.241 177.584 0.000 0.000 1.172 98 A CA 0.696 52.729 52.037 -0.006 0.000 0.786 98 A CB -1.412 17.579 19.000 -0.015 0.000 0.804 98 A HN 0.242 nan 8.150 nan 0.000 0.479 99 G N -0.564 108.242 108.800 0.010 0.000 2.143 99 G HA2 -0.203 3.758 3.960 0.001 0.000 0.248 99 G HA3 -0.203 3.758 3.960 0.001 0.000 0.248 99 G C -0.247 174.647 174.900 -0.009 0.000 0.991 99 G CA 0.240 45.337 45.100 -0.006 0.000 0.689 99 G HN 0.507 nan 8.290 nan 0.000 0.522 100 E N 1.217 121.419 120.200 0.002 0.000 2.259 100 E HA 0.328 4.679 4.350 0.001 0.000 0.281 100 E C -2.230 174.345 176.600 -0.041 0.000 1.027 100 E CA -1.854 54.518 56.400 -0.045 0.000 0.838 100 E CB 1.539 31.200 29.700 -0.065 0.000 1.066 100 E HN 0.274 nan 8.360 nan 0.000 0.401 101 P HA 0.120 nan 4.420 nan 0.000 0.276 101 P C 0.238 177.328 177.300 -0.351 0.000 1.235 101 P CA -0.228 62.555 63.100 -0.528 0.000 0.772 101 P CB 0.360 31.608 31.700 -0.753 0.000 0.871 102 I N 1.946 122.307 120.570 -0.348 0.000 3.004 102 I HA 0.228 4.399 4.170 0.001 0.000 0.287 102 I C -1.491 174.530 176.117 -0.160 0.000 1.144 102 I CA -2.215 58.961 61.300 -0.206 0.000 1.353 102 I CB -0.505 37.391 38.000 -0.174 0.000 1.417 102 I HN 0.107 nan 8.210 nan 0.000 0.602 103 P HA -0.137 nan 4.420 nan 0.000 0.219 103 P C 1.090 178.362 177.300 -0.047 0.000 1.146 103 P CA 1.609 64.674 63.100 -0.060 0.000 0.808 103 P CB -0.178 31.501 31.700 -0.036 0.000 0.779 104 T N -5.281 109.240 114.554 -0.055 0.000 3.107 104 T HA 0.018 4.368 4.350 0.001 0.000 0.249 104 T C 0.636 175.303 174.700 -0.056 0.000 1.096 104 T CA -0.320 61.760 62.100 -0.033 0.000 1.012 104 T CB -1.029 67.830 68.868 -0.014 0.000 0.977 104 T HN 0.110 nan 8.240 nan 0.000 0.527 105 N N 1.617 120.249 118.700 -0.113 0.000 2.402 105 N HA 0.096 4.837 4.740 0.001 0.000 0.252 105 N C 0.813 176.270 175.510 -0.089 0.000 1.118 105 N CA -0.479 52.474 53.050 -0.161 0.000 0.945 105 N CB 0.259 38.544 38.487 -0.337 0.000 1.147 105 N HN 0.017 nan 8.380 nan 0.000 0.495 106 K N 2.712 123.087 120.400 -0.043 0.000 2.358 106 K HA 0.012 4.332 4.320 0.001 0.000 0.200 106 K C 1.389 177.918 176.600 -0.118 0.000 1.030 106 K CA -0.047 56.248 56.287 0.014 0.000 1.097 106 K CB 0.405 32.989 32.500 0.140 0.000 0.862 106 K HN 0.556 nan 8.250 nan 0.000 0.534 107 R N 0.148 120.415 120.500 -0.388 0.000 2.073 107 R HA -0.103 4.238 4.340 0.001 0.000 0.229 107 R C 1.970 178.156 176.300 -0.190 0.000 1.120 107 R CA 1.066 56.754 56.100 -0.687 0.000 0.967 107 R CB -0.233 29.604 30.300 -0.771 0.000 0.862 107 R HN 0.124 nan 8.270 nan 0.000 0.436 108 Y N 1.060 121.252 120.300 -0.180 0.000 2.081 108 Y HA -0.304 4.246 4.550 0.001 0.000 0.280 108 Y C 2.380 178.271 175.900 -0.015 0.000 1.163 108 Y CA 2.397 60.469 58.100 -0.047 0.000 1.135 108 Y CB -0.181 38.253 38.460 -0.043 0.000 0.970 108 Y HN 0.111 nan 8.280 nan 0.000 0.498 109 S N 0.312 116.058 115.700 0.077 0.000 2.359 109 S HA -0.280 4.191 4.470 0.001 0.000 0.224 109 S C 2.194 176.757 174.600 -0.061 0.000 1.035 109 S CA 1.199 59.395 58.200 -0.008 0.000 1.018 109 S CB -0.888 62.341 63.200 0.048 0.000 0.876 109 S HN 0.636 nan 8.310 nan 0.000 0.448 110 A N 1.467 124.280 122.820 -0.012 0.000 1.969 110 A HA 0.225 4.546 4.320 0.001 0.000 0.218 110 A C 2.346 180.006 177.584 0.127 0.000 1.169 110 A CA 1.510 53.579 52.037 0.054 0.000 0.635 110 A CB -0.985 18.139 19.000 0.206 0.000 0.810 110 A HN 0.512 nan 8.150 nan 0.000 0.445 111 A N -0.109 122.746 122.820 0.059 0.000 1.902 111 A HA -0.151 4.170 4.320 0.001 0.000 0.217 111 A C 2.134 179.729 177.584 0.019 0.000 1.181 111 A CA 1.706 53.796 52.037 0.088 0.000 0.623 111 A CB -0.426 18.571 19.000 -0.005 0.000 0.818 111 A HN 0.444 nan 8.150 nan 0.000 0.443 112 K N -0.456 119.863 120.400 -0.136 0.000 2.044 112 K HA -0.142 4.178 4.320 0.001 0.000 0.210 112 K C 1.883 178.438 176.600 -0.075 0.000 1.049 112 K CA 1.739 57.944 56.287 -0.137 0.000 0.927 112 K CB -0.447 31.931 32.500 -0.203 0.000 0.713 112 K HN 0.578 nan 8.250 nan 0.000 0.443 113 I N -0.017 120.476 120.570 -0.129 0.000 2.286 113 I HA -0.246 3.924 4.170 0.001 0.000 0.248 113 I C 1.773 177.770 176.117 -0.200 0.000 1.115 113 I CA 1.244 62.417 61.300 -0.211 0.000 1.392 113 I CB -0.209 37.575 38.000 -0.361 0.000 1.065 113 I HN 0.029 nan 8.210 nan 0.000 0.418 114 F N 0.111 120.105 119.950 0.074 0.000 2.710 114 F HA -0.015 4.512 4.527 0.001 0.000 0.298 114 F C 2.518 178.366 175.800 0.079 0.000 1.137 114 F CA 0.493 58.557 58.000 0.106 0.000 1.444 114 F CB -0.468 38.611 39.000 0.133 0.000 1.111 114 F HN -0.081 nan 8.300 nan 0.000 0.580 115 S N -1.012 114.792 115.700 0.174 0.000 2.404 115 S HA -0.078 4.392 4.470 0.001 0.000 0.223 115 S C 1.040 175.688 174.600 0.081 0.000 1.040 115 S CA 0.358 58.625 58.200 0.111 0.000 0.957 115 S CB -0.377 62.859 63.200 0.061 0.000 0.826 115 S HN 0.276 nan 8.310 nan 0.000 0.491 116 S N 3.343 119.075 115.700 0.053 0.000 3.074 116 S HA -0.018 4.453 4.470 0.001 0.000 0.359 116 S C -1.818 172.820 174.600 0.062 0.000 1.207 116 S CA -0.831 57.394 58.200 0.042 0.000 1.061 116 S CB 0.464 63.676 63.200 0.019 0.000 0.769 116 S HN 0.067 nan 8.310 nan 0.000 0.512 117 P HA -0.093 nan 4.420 nan 0.000 0.221 117 P C 1.390 178.726 177.300 0.061 0.000 1.150 117 P CA 0.883 64.018 63.100 0.058 0.000 0.800 117 P CB 0.016 31.743 31.700 0.044 0.000 0.787 118 E N -0.278 119.957 120.200 0.057 0.000 2.285 118 E HA -0.043 4.307 4.350 0.001 0.000 0.194 118 E C 1.673 178.320 176.600 0.079 0.000 0.997 118 E CA 0.845 57.279 56.400 0.058 0.000 0.845 118 E CB -1.145 28.584 29.700 0.049 0.000 0.782 118 E HN 0.101 nan 8.360 nan 0.000 0.491 119 V N 2.015 121.988 119.914 0.097 0.000 2.300 119 V HA -0.085 4.035 4.120 0.001 0.000 0.241 119 V C 2.700 178.896 176.094 0.171 0.000 1.034 119 V CA 1.623 64.008 62.300 0.142 0.000 1.021 119 V CB -0.849 31.054 31.823 0.132 0.000 0.662 119 V HN 0.390 nan 8.190 nan 0.000 0.458 120 A N 0.321 123.240 122.820 0.165 0.000 1.927 120 A HA -0.285 4.035 4.320 0.001 0.000 0.220 120 A C 2.350 180.003 177.584 0.114 0.000 1.185 120 A CA 2.650 54.782 52.037 0.159 0.000 0.639 120 A CB -0.897 18.181 19.000 0.130 0.000 0.820 120 A HN 0.635 nan 8.150 nan 0.000 0.451 121 A N -1.197 121.673 122.820 0.083 0.000 1.969 121 A HA -0.094 4.226 4.320 0.001 0.000 0.218 121 A C 1.918 179.523 177.584 0.034 0.000 1.169 121 A CA 1.493 53.562 52.037 0.053 0.000 0.635 121 A CB -0.313 18.712 19.000 0.041 0.000 0.810 121 A HN 0.488 nan 8.150 nan 0.000 0.445 122 E N -0.486 119.743 120.200 0.049 0.000 2.358 122 E HA -0.067 4.284 4.350 0.001 0.000 0.195 122 E C -0.077 176.511 176.600 -0.019 0.000 1.010 122 E CA 0.277 56.686 56.400 0.014 0.000 0.856 122 E CB -0.144 29.584 29.700 0.046 0.000 0.795 122 E HN 0.671 nan 8.360 nan 0.000 0.504 123 E N 1.156 121.388 120.200 0.054 0.000 2.369 123 E HA -0.156 4.194 4.350 0.001 0.000 0.165 123 E C -2.406 174.215 176.600 0.035 0.000 1.622 123 E CA -0.269 56.176 56.400 0.075 0.000 0.660 123 E CB -0.290 29.424 29.700 0.024 0.000 1.085 123 E HN 0.087 nan 8.360 nan 0.000 0.346 124 P HA 0.168 nan 4.420 nan 0.000 0.277 124 P C -0.604 176.823 177.300 0.210 0.000 1.240 124 P CA -0.042 63.089 63.100 0.052 0.000 0.798 124 P CB 0.443 32.314 31.700 0.286 0.000 0.979 125 W N 1.699 122.777 121.300 -0.370 0.000 2.656 125 W HA 0.418 5.078 4.660 0.001 0.000 0.327 125 W C -0.911 175.370 176.519 -0.398 0.000 1.041 125 W CA -0.042 57.147 57.345 -0.260 0.000 1.229 125 W CB 0.929 30.275 29.460 -0.191 0.000 1.397 125 W HN 0.286 nan 8.180 nan 0.000 0.479 126 Y N 1.231 121.640 120.300 0.180 0.000 2.391 126 Y HA 0.629 5.180 4.550 0.001 0.000 0.341 126 Y C 0.702 176.578 175.900 -0.040 0.000 0.965 126 Y CA -1.322 56.840 58.100 0.102 0.000 1.067 126 Y CB 2.100 40.614 38.460 0.091 0.000 1.199 126 Y HN 0.487 nan 8.280 nan 0.000 0.450 127 G N 3.275 112.120 108.800 0.075 0.000 2.437 127 G HA2 0.549 4.509 3.960 0.001 0.000 0.315 127 G HA3 0.549 4.509 3.960 0.001 0.000 0.315 127 G C -1.453 173.445 174.900 -0.003 0.000 1.210 127 G CA -0.546 44.539 45.100 -0.025 0.000 0.943 127 G HN 0.616 nan 8.290 nan 0.000 0.471 128 I N 0.017 120.566 120.570 -0.034 0.000 2.441 128 I HA 0.574 4.745 4.170 0.001 0.000 0.295 128 I C -0.393 175.639 176.117 -0.140 0.000 0.994 128 I CA -0.896 60.356 61.300 -0.081 0.000 1.144 128 I CB 1.916 39.839 38.000 -0.129 0.000 1.314 128 I HN 0.416 nan 8.210 nan 0.000 0.445 129 E N 5.583 125.691 120.200 -0.153 0.000 2.028 129 E HA 0.205 4.556 4.350 0.001 0.000 0.266 129 E C -1.037 175.352 176.600 -0.352 0.000 0.962 129 E CA -0.547 55.725 56.400 -0.212 0.000 0.784 129 E CB 0.976 30.598 29.700 -0.130 0.000 1.114 129 E HN 0.503 nan 8.360 nan 0.000 0.414 130 Q N 3.231 122.697 119.800 -0.557 0.000 2.337 130 Q HA 0.085 4.425 4.340 0.001 0.000 0.255 130 Q C -0.871 174.909 176.000 -0.367 0.000 0.997 130 Q CA 0.183 55.631 55.803 -0.591 0.000 0.925 130 Q CB 0.496 28.585 28.738 -1.082 0.000 1.212 130 Q HN 0.336 nan 8.270 nan 0.000 0.436 131 E N 3.389 123.481 120.200 -0.181 0.000 2.242 131 E HA 0.468 4.818 4.350 0.001 0.000 0.275 131 E C -1.013 175.644 176.600 0.094 0.000 1.002 131 E CA -0.674 55.663 56.400 -0.104 0.000 0.841 131 E CB 1.055 30.652 29.700 -0.171 0.000 1.109 131 E HN 0.651 nan 8.360 nan 0.000 0.394 132 Y N -2.130 118.146 120.300 -0.039 0.000 2.705 132 Y HA 0.615 5.166 4.550 0.001 0.000 0.332 132 Y C -0.960 174.875 175.900 -0.109 0.000 1.221 132 Y CA -1.192 56.840 58.100 -0.113 0.000 1.059 132 Y CB 1.222 39.555 38.460 -0.211 0.000 1.298 132 Y HN 0.227 nan 8.280 nan 0.000 0.459 133 T N 2.470 116.969 114.554 -0.092 0.000 2.876 133 T HA 0.605 4.956 4.350 0.001 0.000 0.289 133 T C -0.931 173.715 174.700 -0.089 0.000 1.014 133 T CA -0.715 61.295 62.100 -0.150 0.000 0.986 133 T CB 1.540 70.272 68.868 -0.227 0.000 1.021 133 T HN 0.626 nan 8.240 nan 0.000 0.458 134 L N 3.026 124.208 121.223 -0.068 0.000 2.309 134 L HA 0.650 4.990 4.340 0.001 0.000 0.282 134 L C -0.685 176.077 176.870 -0.179 0.000 1.036 134 L CA -0.874 53.931 54.840 -0.059 0.000 0.806 134 L CB 1.058 43.148 42.059 0.050 0.000 1.220 134 L HN 0.368 nan 8.230 nan 0.000 0.429 135 L N 2.688 123.808 121.223 -0.173 0.000 2.388 135 L HA 0.420 4.761 4.340 0.001 0.000 0.264 135 L C -0.528 176.259 176.870 -0.138 0.000 0.998 135 L CA -0.803 53.911 54.840 -0.210 0.000 0.817 135 L CB 2.457 44.394 42.059 -0.204 0.000 1.338 135 L HN 0.586 nan 8.230 nan 0.000 0.414 136 Q N 2.408 122.135 119.800 -0.120 0.000 2.311 136 Q HA 0.108 4.449 4.340 0.001 0.000 0.272 136 Q C -0.242 175.723 176.000 -0.057 0.000 1.012 136 Q CA 0.120 55.882 55.803 -0.068 0.000 0.891 136 Q CB 1.179 29.897 28.738 -0.034 0.000 1.201 136 Q HN 0.281 nan 8.270 nan 0.000 0.391 137 K N 2.531 122.898 120.400 -0.055 0.000 2.485 137 K HA -0.183 4.138 4.320 0.001 0.000 0.277 137 K C -0.282 176.291 176.600 -0.044 0.000 0.990 137 K CA 0.441 56.697 56.287 -0.053 0.000 0.994 137 K CB 0.400 32.870 32.500 -0.050 0.000 0.906 137 K HN 0.675 nan 8.250 nan 0.000 0.488 138 D N 0.183 120.557 120.400 -0.044 0.000 3.164 138 D HA -0.241 4.400 4.640 0.001 0.000 0.194 138 D C 1.146 177.422 176.300 -0.041 0.000 1.437 138 D CA 2.613 56.588 54.000 -0.041 0.000 2.125 138 D CB -1.196 39.580 40.800 -0.040 0.000 1.321 138 D HN 0.812 nan 8.370 nan 0.000 0.465 139 T N -2.249 112.283 114.554 -0.037 0.000 3.014 139 T HA 0.051 4.402 4.350 0.001 0.000 0.263 139 T C 0.882 175.581 174.700 -0.003 0.000 1.078 139 T CA 1.306 63.382 62.100 -0.040 0.000 1.135 139 T CB 0.061 68.902 68.868 -0.044 0.000 0.895 139 T HN 0.197 nan 8.240 nan 0.000 0.480 140 N N 0.096 118.797 118.700 0.002 0.000 2.776 140 N HA -0.121 4.619 4.740 0.001 0.000 0.250 140 N C -0.871 174.668 175.510 0.049 0.000 1.112 140 N CA 0.688 53.735 53.050 -0.006 0.000 0.733 140 N CB -1.776 36.703 38.487 -0.014 0.000 1.097 140 N HN 0.772 nan 8.380 nan 0.000 0.558 141 W N 0.547 121.691 121.300 -0.260 0.000 2.551 141 W HA 0.399 5.059 4.660 0.000 0.000 0.330 141 W C -2.305 173.932 176.519 -0.470 0.000 1.063 141 W CA -1.932 55.194 57.345 -0.366 0.000 1.222 141 W CB 1.445 30.741 29.460 -0.272 0.000 1.349 141 W HN -0.131 nan 8.180 nan 0.000 0.536 142 P HA -0.062 nan 4.420 nan 0.000 0.265 142 P C 0.059 176.912 177.300 -0.745 0.000 1.193 142 P CA 0.302 62.694 63.100 -1.181 0.000 0.765 142 P CB 0.431 30.703 31.700 -2.379 0.000 0.823 143 L N 3.322 124.305 121.223 -0.399 0.000 2.640 143 L HA -0.046 4.295 4.340 0.001 0.000 0.280 143 L C 1.537 178.244 176.870 -0.272 0.000 1.229 143 L CA 1.677 56.395 54.840 -0.204 0.000 0.919 143 L CB -0.705 41.319 42.059 -0.058 0.000 1.168 143 L HN 0.856 nan 8.230 nan 0.000 0.496 144 G N 2.974 111.556 108.800 -0.363 0.000 2.241 144 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 144 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 144 G C -0.334 174.249 174.900 -0.529 0.000 0.998 144 G CA -0.091 44.450 45.100 -0.932 0.000 0.621 144 G HN 0.575 nan 8.290 nan 0.000 0.519 145 W N 3.112 124.083 121.300 -0.547 0.000 2.218 145 W HA 0.572 5.232 4.660 0.001 0.000 0.326 145 W C -1.464 175.002 176.519 -0.089 0.000 1.276 145 W CA -2.196 54.949 57.345 -0.334 0.000 1.210 145 W CB 0.084 29.231 29.460 -0.521 0.000 1.143 145 W HN 0.044 nan 8.180 nan 0.000 0.563 146 P HA 0.224 nan 4.420 nan 0.000 0.274 146 P C -0.388 177.025 177.300 0.188 0.000 1.231 146 P CA -0.202 62.980 63.100 0.136 0.000 0.790 146 P CB 1.048 32.794 31.700 0.076 0.000 0.951 147 I N 0.858 121.447 120.570 0.031 0.000 2.556 147 I HA 0.262 4.432 4.170 0.001 0.000 0.284 147 I C 1.560 177.498 176.117 -0.297 0.000 1.114 147 I CA 0.503 61.696 61.300 -0.179 0.000 1.418 147 I CB -0.558 37.342 38.000 -0.168 0.000 1.394 147 I HN 0.693 nan 8.210 nan 0.000 0.552 148 G N 3.745 112.148 108.800 -0.661 0.000 2.221 148 G HA2 -0.010 3.950 3.960 0.001 0.000 0.265 148 G HA3 -0.010 3.950 3.960 0.001 0.000 0.265 148 G C 0.171 174.907 174.900 -0.273 0.000 1.041 148 G CA 0.054 44.829 45.100 -0.541 0.000 0.807 148 G HN 1.275 nan 8.290 nan 0.000 0.502 149 G N -1.850 106.844 108.800 -0.177 0.000 2.606 149 G HA2 0.806 4.766 3.960 0.001 0.000 0.300 149 G HA3 0.806 4.766 3.960 0.001 0.000 0.300 149 G C -1.284 173.591 174.900 -0.041 0.000 1.360 149 G CA -0.863 44.239 45.100 0.003 0.000 0.783 149 G HN 0.591 nan 8.290 nan 0.000 0.484 150 F N 0.430 120.487 119.950 0.179 0.000 2.599 150 F HA 0.666 5.193 4.527 0.001 0.000 0.311 150 F C -1.821 173.858 175.800 -0.202 0.000 1.076 150 F CA -1.468 56.477 58.000 -0.091 0.000 0.937 150 F CB 2.326 41.358 39.000 0.053 0.000 1.282 150 F HN 0.329 nan 8.300 nan 0.000 0.460 151 P HA 0.279 nan 4.420 nan 0.000 0.279 151 P C -0.132 177.235 177.300 0.111 0.000 1.282 151 P CA -0.339 62.667 63.100 -0.157 0.000 0.788 151 P CB 0.399 31.845 31.700 -0.424 0.000 1.139 152 G N 0.355 109.276 108.800 0.202 0.000 2.647 152 G HA2 0.250 4.211 3.960 0.001 0.000 0.234 152 G HA3 0.250 4.211 3.960 0.001 0.000 0.234 152 G C -2.309 172.773 174.900 0.303 0.000 1.252 152 G CA -0.532 44.693 45.100 0.208 0.000 0.846 152 G HN 0.376 nan 8.290 nan 0.000 0.589 153 P HA 0.092 nan 4.420 nan 0.000 0.270 153 P C 0.117 177.511 177.300 0.157 0.000 1.223 153 P CA -0.268 62.850 63.100 0.030 0.000 0.785 153 P CB 0.470 32.114 31.700 -0.093 0.000 0.923 154 Q N -0.001 119.870 119.800 0.120 0.000 2.414 154 Q HA 0.284 4.624 4.340 0.001 0.000 0.288 154 Q C 1.103 177.135 176.000 0.053 0.000 1.086 154 Q CA 1.471 57.426 55.803 0.253 0.000 0.943 154 Q CB -0.068 28.770 28.738 0.167 0.000 1.282 154 Q HN 0.837 nan 8.270 nan 0.000 0.438 155 G N 1.412 110.223 108.800 0.019 0.000 4.083 155 G HA2 -0.150 3.810 3.960 0.001 0.000 0.179 155 G HA3 -0.150 3.810 3.960 0.001 0.000 0.179 155 G C -1.813 172.996 174.900 -0.151 0.000 2.061 155 G CA -0.032 45.021 45.100 -0.078 0.000 1.122 155 G HN 0.621 nan 8.290 nan 0.000 0.350 156 P HA 0.276 nan 4.420 nan 0.000 0.249 156 P C 0.737 177.844 177.300 -0.321 0.000 1.229 156 P CA 0.507 63.390 63.100 -0.362 0.000 0.788 156 P CB -0.184 31.265 31.700 -0.419 0.000 1.072 157 Y N -1.528 118.779 120.300 0.011 0.000 2.301 157 Y HA 0.013 4.564 4.550 0.001 0.000 0.295 157 Y C 1.331 177.179 175.900 -0.087 0.000 1.119 157 Y CA -0.494 57.574 58.100 -0.053 0.000 1.162 157 Y CB -0.854 37.595 38.460 -0.019 0.000 1.046 157 Y HN -0.186 nan 8.280 nan 0.000 0.538 158 Y N 1.276 121.583 120.300 0.012 0.000 2.804 158 Y HA -0.062 4.489 4.550 0.001 0.000 0.338 158 Y C 0.758 176.613 175.900 -0.075 0.000 1.252 158 Y CA -0.584 57.483 58.100 -0.056 0.000 1.576 158 Y CB -0.231 38.215 38.460 -0.023 0.000 1.223 158 Y HN 0.388 nan 8.280 nan 0.000 0.536 159 C N 3.966 122.891 119.300 -0.625 0.000 4.259 159 C HA -0.210 4.250 4.460 0.001 0.000 0.294 159 C C 1.280 176.149 174.990 -0.201 0.000 1.459 159 C CA 0.558 59.299 59.018 -0.460 0.000 2.016 159 C CB -2.418 24.985 27.740 -0.562 0.000 1.274 159 C HN 1.249 nan 8.230 nan 0.000 0.792 160 G N -0.399 108.306 108.800 -0.158 0.000 2.562 160 G HA2 0.707 4.668 3.960 0.001 0.000 0.275 160 G HA3 0.707 4.668 3.960 0.001 0.000 0.275 160 G C -0.484 174.384 174.900 -0.052 0.000 1.196 160 G CA -0.092 44.956 45.100 -0.087 0.000 0.908 160 G HN 1.119 nan 8.290 nan 0.000 0.524 161 I N -2.900 117.649 120.570 -0.036 0.000 2.865 161 I HA 0.911 5.081 4.170 0.001 0.000 0.302 161 I C 0.119 176.221 176.117 -0.024 0.000 1.140 161 I CA -0.821 60.472 61.300 -0.012 0.000 1.021 161 I CB 2.267 40.269 38.000 0.004 0.000 1.233 161 I HN 1.337 nan 8.210 nan 0.000 0.427 162 G N 2.346 111.137 108.800 -0.015 0.000 2.484 162 G HA2 0.276 4.236 3.960 0.001 0.000 0.685 162 G HA3 0.276 4.236 3.960 0.001 0.000 0.685 162 G C 0.072 174.957 174.900 -0.025 0.000 1.294 162 G CA -0.228 44.865 45.100 -0.012 0.000 0.879 162 G HN 1.368 nan 8.290 nan 0.000 0.646 163 A N -0.264 122.565 122.820 0.015 0.000 2.015 163 A HA 0.156 4.476 4.320 0.001 0.000 0.219 163 A C 1.909 179.542 177.584 0.082 0.000 1.163 163 A CA 2.403 54.472 52.037 0.053 0.000 0.646 163 A CB -0.352 18.701 19.000 0.089 0.000 0.806 163 A HN 1.153 nan 8.150 nan 0.000 0.448 164 E N 0.048 120.289 120.200 0.069 0.000 2.479 164 E HA 0.072 4.422 4.350 0.001 0.000 0.193 164 E C 1.267 177.926 176.600 0.097 0.000 1.049 164 E CA 0.756 57.257 56.400 0.168 0.000 0.870 164 E CB 0.024 29.811 29.700 0.144 0.000 0.944 164 E HN 0.668 nan 8.360 nan 0.000 0.492 165 K N -0.141 120.168 120.400 -0.152 0.000 2.387 165 K HA 0.208 4.528 4.320 0.001 0.000 0.197 165 K C 0.443 176.703 176.600 -0.567 0.000 1.127 165 K CA 0.360 56.556 56.287 -0.151 0.000 0.950 165 K CB 0.814 33.267 32.500 -0.079 0.000 1.017 165 K HN 0.003 nan 8.250 nan 0.000 0.519 166 S N 1.290 116.576 115.700 -0.689 0.000 2.669 166 S HA 0.474 4.945 4.470 0.001 0.000 0.315 166 S C -1.255 173.136 174.600 -0.349 0.000 1.106 166 S CA -0.840 57.117 58.200 -0.404 0.000 1.107 166 S CB 0.114 63.282 63.200 -0.053 0.000 0.990 166 S HN 0.062 nan 8.310 nan 0.000 0.471 167 F N 3.136 123.292 119.950 0.344 0.000 2.361 167 F HA 0.643 5.170 4.527 0.000 0.000 0.364 167 F C 1.371 177.376 175.800 0.342 0.000 1.117 167 F CA -0.547 57.627 58.000 0.290 0.000 1.071 167 F CB 1.243 40.358 39.000 0.191 0.000 1.188 167 F HN 0.855 nan 8.300 nan 0.000 0.464 168 G N 2.253 111.225 108.800 0.286 0.000 2.130 168 G HA2 -0.280 3.681 3.960 0.001 0.000 0.216 168 G HA3 -0.280 3.681 3.960 0.001 0.000 0.216 168 G C 1.357 176.100 174.900 -0.262 0.000 0.999 168 G CA 0.152 45.274 45.100 0.036 0.000 0.686 168 G HN 0.654 nan 8.290 nan 0.000 0.515 169 R N 0.100 120.478 120.500 -0.203 0.000 2.103 169 R HA -0.141 4.200 4.340 0.001 0.000 0.242 169 R C 2.155 178.305 176.300 -0.249 0.000 1.142 169 R CA 2.144 58.029 56.100 -0.358 0.000 0.960 169 R CB -0.353 29.905 30.300 -0.070 0.000 0.858 169 R HN 0.412 nan 8.270 nan 0.000 0.439 170 D N 0.362 120.686 120.400 -0.127 0.000 2.412 170 D HA -0.269 4.371 4.640 0.001 0.000 0.191 170 D C 1.748 177.980 176.300 -0.114 0.000 1.019 170 D CA 2.171 56.117 54.000 -0.089 0.000 0.866 170 D CB -0.332 40.436 40.800 -0.054 0.000 0.966 170 D HN 0.292 nan 8.370 nan 0.000 0.459 171 I N -0.197 120.280 120.570 -0.154 0.000 2.179 171 I HA -0.244 3.927 4.170 0.001 0.000 0.242 171 I C 2.430 178.460 176.117 -0.146 0.000 1.088 171 I CA 0.576 61.795 61.300 -0.136 0.000 1.357 171 I CB -0.165 37.746 38.000 -0.149 0.000 1.051 171 I HN -0.044 nan 8.210 nan 0.000 0.409 172 V N 0.570 120.308 119.914 -0.294 0.000 2.233 172 V HA -0.334 3.787 4.120 0.001 0.000 0.247 172 V C 2.088 178.161 176.094 -0.035 0.000 1.050 172 V CA 2.140 64.294 62.300 -0.243 0.000 1.010 172 V CB -0.720 30.738 31.823 -0.608 0.000 0.637 172 V HN 0.404 nan 8.190 nan 0.000 0.444 173 D N 0.027 120.397 120.400 -0.050 0.000 2.178 173 D HA -0.104 4.536 4.640 0.001 0.000 0.201 173 D C 2.181 178.502 176.300 0.036 0.000 0.980 173 D CA 1.536 55.564 54.000 0.047 0.000 0.842 173 D CB -0.226 40.575 40.800 0.001 0.000 0.948 173 D HN 0.451 nan 8.370 nan 0.000 0.472 174 A N 0.436 123.254 122.820 -0.003 0.000 1.858 174 A HA -0.228 4.092 4.320 0.001 0.000 0.216 174 A C 2.118 179.699 177.584 -0.006 0.000 1.190 174 A CA 1.629 53.655 52.037 -0.019 0.000 0.617 174 A CB -0.932 18.057 19.000 -0.020 0.000 0.827 174 A HN 0.365 nan 8.150 nan 0.000 0.443 175 H N -2.048 116.974 119.070 -0.080 0.000 2.290 175 H HA -0.230 4.326 4.556 0.001 0.000 0.298 175 H C 1.984 177.275 175.328 -0.062 0.000 1.087 175 H CA 2.294 58.271 56.048 -0.119 0.000 1.291 175 H CB -0.546 29.105 29.762 -0.185 0.000 1.369 175 H HN 0.657 nan 8.280 nan 0.000 0.492 176 Y N 1.463 121.708 120.300 -0.093 0.000 2.030 176 Y HA -0.340 4.210 4.550 0.001 0.000 0.272 176 Y C 2.806 178.605 175.900 -0.168 0.000 1.185 176 Y CA 1.929 59.956 58.100 -0.121 0.000 1.120 176 Y CB 0.050 38.499 38.460 -0.018 0.000 0.955 176 Y HN 0.238 nan 8.280 nan 0.000 0.495 177 K N -0.174 120.218 120.400 -0.014 0.000 2.057 177 K HA -0.164 4.157 4.320 0.001 0.000 0.206 177 K C 2.311 178.850 176.600 -0.101 0.000 1.050 177 K CA 0.809 57.035 56.287 -0.101 0.000 0.935 177 K CB -0.358 32.069 32.500 -0.123 0.000 0.715 177 K HN 0.387 nan 8.250 nan 0.000 0.439 178 A N 1.537 124.250 122.820 -0.177 0.000 1.884 178 A HA -0.267 4.054 4.320 0.001 0.000 0.219 178 A C 2.509 179.974 177.584 -0.198 0.000 1.197 178 A CA 1.931 53.815 52.037 -0.257 0.000 0.637 178 A CB -1.261 17.520 19.000 -0.364 0.000 0.827 178 A HN 0.437 nan 8.150 nan 0.000 0.450 179 C N -1.003 118.110 119.300 -0.312 0.000 2.413 179 C HA -0.102 4.358 4.460 0.001 0.000 0.277 179 C C 2.673 177.603 174.990 -0.100 0.000 1.228 179 C CA 1.115 59.960 59.018 -0.288 0.000 1.731 179 C CB -1.638 25.827 27.740 -0.458 0.000 2.042 179 C HN 0.648 nan 8.230 nan 0.000 0.468 180 L N -0.460 120.745 121.223 -0.030 0.000 2.013 180 L HA -0.254 4.086 4.340 0.001 0.000 0.212 180 L C 2.500 179.382 176.870 0.020 0.000 1.073 180 L CA 2.253 57.099 54.840 0.009 0.000 0.753 180 L CB -0.871 41.189 42.059 0.002 0.000 0.890 180 L HN 0.482 nan 8.230 nan 0.000 0.432 181 Y N 0.454 120.697 120.300 -0.096 0.000 2.181 181 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 181 Y C 2.429 178.298 175.900 -0.052 0.000 1.146 181 Y CA 1.431 59.482 58.100 -0.082 0.000 1.164 181 Y CB -0.187 38.205 38.460 -0.114 0.000 0.982 181 Y HN 0.108 nan 8.280 nan 0.000 0.515 182 A N -0.229 122.642 122.820 0.085 0.000 2.015 182 A HA 0.153 4.474 4.320 0.001 0.000 0.219 182 A C 1.988 179.633 177.584 0.103 0.000 1.163 182 A CA 1.469 53.549 52.037 0.072 0.000 0.646 182 A CB -1.281 17.742 19.000 0.038 0.000 0.806 182 A HN 1.094 nan 8.150 nan 0.000 0.448 183 G N -1.737 107.100 108.800 0.062 0.000 2.154 183 G HA2 -0.129 3.831 3.960 0.001 0.000 0.186 183 G HA3 -0.129 3.831 3.960 0.001 0.000 0.186 183 G C -0.046 174.964 174.900 0.183 0.000 1.000 183 G CA -0.084 45.081 45.100 0.109 0.000 0.664 183 G HN 0.312 nan 8.290 nan 0.000 0.513 184 I N 1.244 121.857 120.570 0.071 0.000 2.556 184 I HA 0.114 4.284 4.170 0.001 0.000 0.284 184 I C 0.751 176.876 176.117 0.013 0.000 1.114 184 I CA -0.543 60.756 61.300 -0.002 0.000 1.418 184 I CB 0.694 38.599 38.000 -0.158 0.000 1.394 184 I HN 0.162 nan 8.210 nan 0.000 0.552 185 N N 7.034 125.748 118.700 0.022 0.000 2.549 185 N HA 0.140 4.881 4.740 0.001 0.000 0.267 185 N C -0.613 174.900 175.510 0.005 0.000 1.182 185 N CA 0.044 53.094 53.050 0.002 0.000 1.019 185 N CB -0.114 38.356 38.487 -0.029 0.000 1.380 185 N HN 0.587 nan 8.380 nan 0.000 0.505 186 I N 2.066 122.652 120.570 0.027 0.000 2.336 186 I HA 0.211 4.381 4.170 0.001 0.000 0.292 186 I C 0.929 177.083 176.117 0.063 0.000 0.991 186 I CA -0.204 61.120 61.300 0.039 0.000 1.227 186 I CB 0.989 38.993 38.000 0.007 0.000 1.366 186 I HN 0.494 nan 8.210 nan 0.000 0.466 187 S N 4.758 120.476 115.700 0.029 0.000 2.503 187 S HA 0.559 5.030 4.470 0.001 0.000 0.215 187 S C 0.650 175.276 174.600 0.043 0.000 1.003 187 S CA 0.185 58.407 58.200 0.036 0.000 0.910 187 S CB 0.332 63.531 63.200 -0.000 0.000 0.790 187 S HN 0.976 nan 8.310 nan 0.000 0.514 188 G N 0.829 109.591 108.800 -0.063 0.000 2.316 188 G HA2 0.450 4.410 3.960 0.001 0.000 0.296 188 G HA3 0.450 4.410 3.960 0.001 0.000 0.296 188 G C -1.572 173.208 174.900 -0.199 0.000 1.399 188 G CA -0.551 44.477 45.100 -0.122 0.000 0.833 188 G HN 0.761 nan 8.290 nan 0.000 0.565 189 I N -1.913 118.567 120.570 -0.149 0.000 3.174 189 I HA 0.988 5.158 4.170 0.001 0.000 0.313 189 I C -0.955 175.209 176.117 0.079 0.000 1.155 189 I CA -1.415 59.873 61.300 -0.019 0.000 0.977 189 I CB 2.849 40.816 38.000 -0.055 0.000 1.248 189 I HN 0.977 nan 8.210 nan 0.000 0.453 190 N N 0.365 119.150 118.700 0.142 0.000 2.935 190 N HA 0.494 5.234 4.740 0.001 0.000 0.248 190 N C -0.927 174.606 175.510 0.037 0.000 1.276 190 N CA -0.819 52.270 53.050 0.065 0.000 0.906 190 N CB 1.191 39.632 38.487 -0.076 0.000 1.564 190 N HN 0.997 nan 8.380 nan 0.000 0.500 191 G N 0.216 108.878 108.800 -0.231 0.000 2.378 191 G HA2 0.315 4.275 3.960 0.001 0.000 0.255 191 G HA3 0.315 4.275 3.960 0.001 0.000 0.255 191 G C -0.340 174.209 174.900 -0.583 0.000 1.270 191 G CA -0.192 44.378 45.100 -0.883 0.000 0.876 191 G HN 0.545 nan 8.290 nan 0.000 0.521 192 E N 0.914 120.794 120.200 -0.533 0.000 2.790 192 E HA 0.196 4.546 4.350 0.001 0.000 0.256 192 E C 1.693 178.285 176.600 -0.013 0.000 1.246 192 E CA -0.754 55.553 56.400 -0.156 0.000 1.041 192 E CB 1.454 31.072 29.700 -0.136 0.000 1.272 192 E HN 0.130 nan 8.360 nan 0.000 0.603 193 V N 0.568 120.567 119.914 0.142 0.000 2.358 193 V HA -0.141 3.980 4.120 0.001 0.000 0.246 193 V C 1.553 177.776 176.094 0.215 0.000 1.047 193 V CA 1.324 63.743 62.300 0.199 0.000 1.035 193 V CB -0.255 31.655 31.823 0.144 0.000 0.658 193 V HN 0.542 nan 8.190 nan 0.000 0.452 194 M N 3.218 122.898 119.600 0.133 0.000 2.146 194 M HA 0.320 4.801 4.480 0.001 0.000 0.357 194 M C -2.515 173.772 176.300 -0.022 0.000 1.261 194 M CA -1.869 53.530 55.300 0.166 0.000 1.106 194 M CB 1.550 34.252 32.600 0.171 0.000 1.612 194 M HN -0.029 nan 8.290 nan 0.000 0.470 195 P HA 0.090 nan 4.420 nan 0.000 0.263 195 P C 0.469 177.845 177.300 0.125 0.000 1.195 195 P CA 1.092 64.004 63.100 -0.313 0.000 0.762 195 P CB 0.488 31.718 31.700 -0.783 0.000 0.799 196 G N 1.744 110.623 108.800 0.131 0.000 2.175 196 G HA2 -0.226 3.734 3.960 0.001 0.000 0.244 196 G HA3 -0.226 3.734 3.960 0.001 0.000 0.244 196 G C -0.007 174.884 174.900 -0.016 0.000 0.982 196 G CA -0.079 45.114 45.100 0.155 0.000 0.641 196 G HN 0.707 nan 8.290 nan 0.000 0.527 197 Q N -0.504 119.154 119.800 -0.236 0.000 2.293 197 Q HA 0.623 4.964 4.340 0.001 0.000 0.261 197 Q C -0.659 174.989 176.000 -0.585 0.000 0.960 197 Q CA -0.999 54.620 55.803 -0.307 0.000 0.882 197 Q CB 1.085 29.688 28.738 -0.225 0.000 1.275 197 Q HN 0.330 nan 8.270 nan 0.000 0.445 198 W N 1.304 122.244 121.300 -0.600 0.000 3.055 198 W HA 0.542 5.203 4.660 0.001 0.000 0.340 198 W C -0.692 175.469 176.519 -0.596 0.000 1.180 198 W CA -0.533 56.471 57.345 -0.569 0.000 1.077 198 W CB 1.510 30.658 29.460 -0.521 0.000 1.479 198 W HN 0.573 nan 8.180 nan 0.000 0.593 199 E N 1.013 121.247 120.200 0.056 0.000 2.352 199 E HA 0.465 4.815 4.350 0.001 0.000 0.280 199 E C -1.837 174.907 176.600 0.239 0.000 0.930 199 E CA -0.687 55.740 56.400 0.045 0.000 0.765 199 E CB 1.791 31.466 29.700 -0.042 0.000 1.219 199 E HN 0.283 nan 8.360 nan 0.000 0.434 200 F N 0.564 120.594 119.950 0.133 0.000 2.588 200 F HA 0.635 5.163 4.527 0.001 0.000 0.314 200 F C -1.178 174.616 175.800 -0.009 0.000 1.069 200 F CA -0.891 57.126 58.000 0.030 0.000 0.931 200 F CB 1.397 40.429 39.000 0.054 0.000 1.260 200 F HN 0.220 nan 8.300 nan 0.000 0.465 201 Q N 1.651 121.523 119.800 0.121 0.000 2.316 201 Q HA 0.612 4.953 4.340 0.001 0.000 0.264 201 Q C -1.206 174.863 176.000 0.115 0.000 0.987 201 Q CA -0.936 54.883 55.803 0.026 0.000 0.852 201 Q CB 2.530 31.265 28.738 -0.004 0.000 1.287 201 Q HN 0.661 nan 8.270 nan 0.000 0.448 202 V N 3.143 123.102 119.914 0.075 0.000 2.320 202 V HA 0.390 4.511 4.120 0.001 0.000 0.265 202 V C 0.876 176.962 176.094 -0.014 0.000 1.048 202 V CA -0.316 62.019 62.300 0.059 0.000 0.865 202 V CB 0.317 32.172 31.823 0.054 0.000 1.043 202 V HN 0.903 nan 8.190 nan 0.000 0.474 203 G N 6.850 115.632 108.800 -0.030 0.000 2.593 203 G HA2 0.176 4.136 3.960 0.001 0.000 0.279 203 G HA3 0.176 4.136 3.960 0.001 0.000 0.279 203 G C -2.413 172.399 174.900 -0.148 0.000 1.329 203 G CA -0.799 44.251 45.100 -0.083 0.000 1.036 203 G HN 0.580 nan 8.290 nan 0.000 0.555 204 P HA 0.235 nan 4.420 nan 0.000 0.269 204 P C -0.714 176.300 177.300 -0.475 0.000 1.263 204 P CA 0.176 63.031 63.100 -0.409 0.000 0.813 204 P CB 0.849 32.156 31.700 -0.654 0.000 0.868 205 S N 1.941 117.483 115.700 -0.264 0.000 2.513 205 S HA 0.437 4.907 4.470 0.001 0.000 0.299 205 S C -0.128 174.442 174.600 -0.051 0.000 1.087 205 S CA -0.811 57.287 58.200 -0.170 0.000 1.012 205 S CB 1.552 64.715 63.200 -0.062 0.000 1.044 205 S HN 0.371 nan 8.310 nan 0.000 0.485 206 V N 2.582 122.473 119.914 -0.039 0.000 2.461 206 V HA 0.754 4.875 4.120 0.001 0.000 0.275 206 V C 0.964 177.063 176.094 0.008 0.000 1.047 206 V CA 0.729 63.090 62.300 0.102 0.000 0.955 206 V CB -0.190 31.720 31.823 0.146 0.000 0.988 206 V HN 1.214 nan 8.190 nan 0.000 0.471 207 G N 5.154 113.947 108.800 -0.012 0.000 2.685 207 G HA2 -0.411 3.549 3.960 0.001 0.000 0.329 207 G HA3 -0.411 3.549 3.960 0.001 0.000 0.329 207 G C 0.690 174.992 174.900 -0.998 0.000 1.271 207 G CA 1.188 45.753 45.100 -0.891 0.000 1.003 207 G HN 1.381 nan 8.290 nan 0.000 0.549 208 I N 2.107 122.230 120.570 -0.744 0.000 2.286 208 I HA -0.094 4.076 4.170 0.001 0.000 0.248 208 I C 3.122 179.233 176.117 -0.011 0.000 1.115 208 I CA 2.727 63.895 61.300 -0.220 0.000 1.392 208 I CB -0.534 37.502 38.000 0.060 0.000 1.065 208 I HN 0.818 nan 8.210 nan 0.000 0.418 209 S N -1.369 114.319 115.700 -0.020 0.000 2.442 209 S HA -0.180 4.290 4.470 0.001 0.000 0.236 209 S C 2.181 176.808 174.600 0.046 0.000 1.007 209 S CA 1.328 59.566 58.200 0.063 0.000 0.965 209 S CB -0.957 62.272 63.200 0.049 0.000 0.773 209 S HN 0.531 nan 8.310 nan 0.000 0.504 210 S N 1.940 117.621 115.700 -0.032 0.000 2.343 210 S HA -0.010 4.461 4.470 0.001 0.000 0.219 210 S C 2.165 176.706 174.600 -0.098 0.000 1.033 210 S CA 1.628 59.791 58.200 -0.061 0.000 1.014 210 S CB -1.474 61.666 63.200 -0.100 0.000 0.915 210 S HN 0.750 nan 8.310 nan 0.000 0.435 211 G N 1.365 110.100 108.800 -0.110 0.000 2.513 211 G HA2 -0.295 3.665 3.960 0.001 0.000 0.219 211 G HA3 -0.295 3.665 3.960 0.001 0.000 0.219 211 G C 1.179 175.967 174.900 -0.187 0.000 1.160 211 G CA 1.452 46.393 45.100 -0.264 0.000 0.767 211 G HN 0.544 nan 8.290 nan 0.000 0.571 212 D N 0.205 120.707 120.400 0.171 0.000 2.104 212 D HA -0.091 4.549 4.640 0.001 0.000 0.194 212 D C 2.680 179.078 176.300 0.163 0.000 0.994 212 D CA 1.121 55.295 54.000 0.290 0.000 0.830 212 D CB -0.345 40.671 40.800 0.361 0.000 0.959 212 D HN 0.431 nan 8.370 nan 0.000 0.452 213 Q N -0.034 119.820 119.800 0.089 0.000 2.123 213 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 213 Q C 2.385 178.331 176.000 -0.090 0.000 0.966 213 Q CA 0.540 56.323 55.803 -0.033 0.000 0.845 213 Q CB 0.125 28.872 28.738 0.015 0.000 0.907 213 Q HN 0.109 nan 8.270 nan 0.000 0.439 214 V N -0.317 119.522 119.914 -0.124 0.000 2.295 214 V HA -0.272 3.849 4.120 0.001 0.000 0.246 214 V C 1.646 177.599 176.094 -0.235 0.000 1.049 214 V CA 1.888 64.068 62.300 -0.200 0.000 1.024 214 V CB -0.601 30.994 31.823 -0.379 0.000 0.648 214 V HN 0.491 nan 8.190 nan 0.000 0.447 215 W N -0.391 120.795 121.300 -0.189 0.000 2.333 215 W HA -0.203 4.457 4.660 0.000 0.000 0.316 215 W C 2.469 178.941 176.519 -0.078 0.000 1.215 215 W CA 1.602 58.854 57.345 -0.154 0.000 1.278 215 W CB -0.789 28.573 29.460 -0.162 0.000 1.154 215 W HN -0.003 nan 8.180 nan 0.000 0.486 216 V N 0.531 120.504 119.914 0.097 0.000 2.407 216 V HA -0.324 3.797 4.120 0.001 0.000 0.248 216 V C 2.291 178.375 176.094 -0.017 0.000 1.055 216 V CA 1.903 64.178 62.300 -0.041 0.000 1.049 216 V CB -1.554 30.020 31.823 -0.416 0.000 0.662 216 V HN 0.278 nan 8.190 nan 0.000 0.455 217 A N -0.008 122.768 122.820 -0.074 0.000 1.908 217 A HA -0.246 4.074 4.320 0.001 0.000 0.218 217 A C 2.381 180.021 177.584 0.093 0.000 1.181 217 A CA 1.947 53.953 52.037 -0.051 0.000 0.627 217 A CB -0.487 18.478 19.000 -0.059 0.000 0.818 217 A HN 0.513 nan 8.150 nan 0.000 0.445 218 R N -2.318 118.246 120.500 0.106 0.000 2.075 218 R HA -0.131 4.209 4.340 0.001 0.000 0.232 218 R C 2.160 178.553 176.300 0.155 0.000 1.126 218 R CA 1.596 57.761 56.100 0.108 0.000 0.963 218 R CB -0.524 29.743 30.300 -0.056 0.000 0.858 218 R HN 0.712 nan 8.270 nan 0.000 0.435 219 Y N 1.540 121.890 120.300 0.083 0.000 2.128 219 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 219 Y C 1.969 177.927 175.900 0.097 0.000 1.154 219 Y CA 1.615 59.760 58.100 0.074 0.000 1.149 219 Y CB -0.198 38.300 38.460 0.064 0.000 0.976 219 Y HN -0.064 nan 8.280 nan 0.000 0.505 220 I N -0.522 120.193 120.570 0.242 0.000 2.208 220 I HA -0.317 3.853 4.170 0.001 0.000 0.245 220 I C 2.360 178.591 176.117 0.191 0.000 1.097 220 I CA 1.372 62.818 61.300 0.245 0.000 1.363 220 I CB -0.555 37.509 38.000 0.107 0.000 1.051 220 I HN 0.332 nan 8.210 nan 0.000 0.413 221 L N 1.073 122.368 121.223 0.119 0.000 1.989 221 L HA -0.272 4.068 4.340 0.001 0.000 0.211 221 L C 2.492 179.278 176.870 -0.139 0.000 1.071 221 L CA 2.100 56.858 54.840 -0.136 0.000 0.749 221 L CB -0.598 41.188 42.059 -0.455 0.000 0.890 221 L HN 0.207 nan 8.230 nan 0.000 0.431 222 E N -1.230 118.894 120.200 -0.128 0.000 2.153 222 E HA -0.209 4.141 4.350 0.001 0.000 0.194 222 E C 2.228 178.694 176.600 -0.223 0.000 0.988 222 E CA 0.677 56.981 56.400 -0.160 0.000 0.811 222 E CB 0.018 29.651 29.700 -0.112 0.000 0.746 222 E HN 0.335 nan 8.360 nan 0.000 0.466 223 R N 0.184 120.499 120.500 -0.308 0.000 2.120 223 R HA -0.094 4.246 4.340 0.001 0.000 0.234 223 R C 2.321 178.471 176.300 -0.250 0.000 1.123 223 R CA 0.903 56.752 56.100 -0.418 0.000 0.975 223 R CB -0.380 29.472 30.300 -0.747 0.000 0.866 223 R HN 0.380 nan 8.270 nan 0.000 0.446 224 I N 0.651 121.186 120.570 -0.059 0.000 2.193 224 I HA -0.244 3.926 4.170 0.001 0.000 0.240 224 I C 2.539 178.618 176.117 -0.064 0.000 1.084 224 I CA 1.791 63.101 61.300 0.016 0.000 1.365 224 I CB -0.733 37.319 38.000 0.086 0.000 1.064 224 I HN 0.253 nan 8.210 nan 0.000 0.410 225 T N -1.471 113.023 114.554 -0.100 0.000 2.720 225 T HA -0.287 4.063 4.350 0.001 0.000 0.268 225 T C 1.703 176.339 174.700 -0.106 0.000 1.037 225 T CA 1.663 63.699 62.100 -0.106 0.000 1.144 225 T CB -0.583 68.208 68.868 -0.128 0.000 0.864 225 T HN 0.440 nan 8.240 nan 0.000 0.444 226 E N 0.966 121.086 120.200 -0.133 0.000 2.070 226 E HA -0.173 4.177 4.350 0.001 0.000 0.197 226 E C 2.207 178.740 176.600 -0.112 0.000 1.004 226 E CA 1.638 57.958 56.400 -0.134 0.000 0.805 226 E CB -0.389 29.204 29.700 -0.178 0.000 0.744 226 E HN 0.677 nan 8.360 nan 0.000 0.451 227 I N 0.802 121.306 120.570 -0.111 0.000 2.208 227 I HA -0.269 3.902 4.170 0.001 0.000 0.245 227 I C 2.479 178.561 176.117 -0.058 0.000 1.097 227 I CA 1.145 62.397 61.300 -0.079 0.000 1.363 227 I CB -0.300 37.667 38.000 -0.054 0.000 1.051 227 I HN 0.191 nan 8.210 nan 0.000 0.413 228 A N 0.277 123.063 122.820 -0.056 0.000 2.168 228 A HA 0.151 4.472 4.320 0.001 0.000 0.215 228 A C 1.824 179.380 177.584 -0.046 0.000 1.152 228 A CA 0.922 52.931 52.037 -0.045 0.000 0.716 228 A CB -0.766 18.206 19.000 -0.047 0.000 0.794 228 A HN 0.613 nan 8.150 nan 0.000 0.465 229 G N -1.477 107.289 108.800 -0.056 0.000 2.225 229 G HA2 -0.113 3.848 3.960 0.001 0.000 0.264 229 G HA3 -0.113 3.848 3.960 0.001 0.000 0.264 229 G C -0.070 174.796 174.900 -0.056 0.000 1.060 229 G CA 0.308 45.375 45.100 -0.054 0.000 0.833 229 G HN 0.920 nan 8.290 nan 0.000 0.498 230 V N -0.833 119.042 119.914 -0.066 0.000 3.001 230 V HA 0.749 4.869 4.120 0.001 0.000 0.314 230 V C 0.321 176.362 176.094 -0.089 0.000 1.099 230 V CA -0.877 61.381 62.300 -0.070 0.000 0.989 230 V CB 2.376 34.163 31.823 -0.061 0.000 1.040 230 V HN 0.332 nan 8.190 nan 0.000 0.434 231 V N 3.075 122.930 119.914 -0.098 0.000 2.547 231 V HA 0.568 4.688 4.120 0.001 0.000 0.299 231 V C -0.369 175.639 176.094 -0.143 0.000 1.040 231 V CA -0.650 61.581 62.300 -0.115 0.000 0.913 231 V CB 1.880 33.639 31.823 -0.107 0.000 0.992 231 V HN 0.650 nan 8.190 nan 0.000 0.449 232 V N 1.930 121.733 119.914 -0.186 0.000 2.472 232 V HA 0.772 4.893 4.120 0.001 0.000 0.290 232 V C 0.176 176.055 176.094 -0.358 0.000 1.037 232 V CA -0.457 61.669 62.300 -0.291 0.000 0.908 232 V CB 1.354 32.902 31.823 -0.459 0.000 0.985 232 V HN 0.986 nan 8.190 nan 0.000 0.454 233 T N -0.111 114.208 114.554 -0.391 0.000 2.863 233 T HA 0.681 5.031 4.350 0.001 0.000 0.285 233 T C -0.277 174.132 174.700 -0.486 0.000 1.009 233 T CA -0.361 61.528 62.100 -0.351 0.000 0.989 233 T CB 1.564 70.326 68.868 -0.176 0.000 1.004 233 T HN 0.342 nan 8.240 nan 0.000 0.455 234 F N 0.019 119.961 119.950 -0.014 0.000 2.664 234 F HA 0.246 4.773 4.527 0.000 0.000 0.303 234 F C 1.381 177.163 175.800 -0.029 0.000 1.092 234 F CA -0.848 57.140 58.000 -0.020 0.000 1.305 234 F CB 0.334 39.310 39.000 -0.040 0.000 1.054 234 F HN 0.621 nan 8.300 nan 0.000 0.565 235 D N 3.715 124.158 120.400 0.071 0.000 2.487 235 D HA -0.045 4.596 4.640 0.001 0.000 0.243 235 D C -1.459 174.854 176.300 0.023 0.000 1.154 235 D CA -0.941 53.083 54.000 0.040 0.000 0.876 235 D CB 1.447 42.246 40.800 -0.001 0.000 1.161 235 D HN 0.059 nan 8.370 nan 0.000 0.478 236 P HA -0.071 nan 4.420 nan 0.000 0.223 236 P C 0.111 177.421 177.300 0.017 0.000 1.151 236 P CA 0.916 64.033 63.100 0.028 0.000 0.787 236 P CB 0.368 32.093 31.700 0.041 0.000 0.788 237 K N 0.246 120.653 120.400 0.011 0.000 2.814 237 K HA 0.273 4.593 4.320 0.001 0.000 0.205 237 K C -2.203 174.389 176.600 -0.014 0.000 1.093 237 K CA -1.696 54.596 56.287 0.007 0.000 1.035 237 K CB 0.985 33.507 32.500 0.036 0.000 1.220 237 K HN -0.197 nan 8.250 nan 0.000 0.576 238 P HA 0.025 nan 4.420 nan 0.000 0.221 238 P C -0.064 177.157 177.300 -0.130 0.000 1.155 238 P CA 0.446 63.474 63.100 -0.119 0.000 0.812 238 P CB 0.452 32.028 31.700 -0.208 0.000 0.801 239 I N 1.157 121.660 120.570 -0.111 0.000 2.436 239 I HA 0.370 4.541 4.170 0.001 0.000 0.289 239 I C -2.593 173.607 176.117 0.137 0.000 1.010 239 I CA -3.728 57.541 61.300 -0.051 0.000 1.098 239 I CB 1.257 39.119 38.000 -0.230 0.000 1.266 239 I HN -0.224 nan 8.210 nan 0.000 0.434 240 P HA 0.484 nan 4.420 nan 0.000 0.274 240 P C 0.394 177.883 177.300 0.315 0.000 1.231 240 P CA 0.419 63.648 63.100 0.215 0.000 0.790 240 P CB 0.914 32.727 31.700 0.188 0.000 0.951 241 G N 1.944 110.870 108.800 0.210 0.000 2.445 241 G HA2 -0.188 3.772 3.960 0.001 0.000 0.212 241 G HA3 -0.188 3.772 3.960 0.001 0.000 0.212 241 G C -0.674 174.245 174.900 0.032 0.000 1.217 241 G CA -0.222 44.965 45.100 0.144 0.000 1.002 241 G HN 0.543 nan 8.290 nan 0.000 0.574 242 D N 1.128 121.396 120.400 -0.219 0.000 2.801 242 D HA 0.468 5.108 4.640 0.001 0.000 0.232 242 D C -0.738 175.043 176.300 -0.866 0.000 1.128 242 D CA 0.242 54.021 54.000 -0.368 0.000 1.003 242 D CB -0.515 40.055 40.800 -0.383 0.000 1.110 242 D HN 0.443 nan 8.370 nan 0.000 0.477 243 W N 0.913 122.061 121.300 -0.253 0.000 3.439 243 W HA 0.291 4.952 4.660 0.001 0.000 0.323 243 W C -0.087 176.196 176.519 -0.392 0.000 1.174 243 W CA -1.283 55.950 57.345 -0.186 0.000 1.224 243 W CB 0.620 30.094 29.460 0.024 0.000 1.348 243 W HN -0.210 nan 8.180 nan 0.000 0.498 244 N N 1.124 119.820 118.700 -0.007 0.000 2.345 244 N HA 0.244 4.985 4.740 0.001 0.000 0.243 244 N C 0.549 176.049 175.510 -0.015 0.000 1.246 244 N CA 0.873 53.895 53.050 -0.046 0.000 0.863 244 N CB 0.585 39.108 38.487 0.060 0.000 1.096 244 N HN 0.621 nan 8.380 nan 0.000 0.446 245 G N -0.684 108.112 108.800 -0.006 0.000 2.525 245 G HA2 0.663 4.623 3.960 0.001 0.000 0.287 245 G HA3 0.663 4.623 3.960 0.001 0.000 0.287 245 G C -1.158 173.744 174.900 0.003 0.000 1.350 245 G CA -0.292 44.813 45.100 0.009 0.000 1.039 245 G HN 0.663 nan 8.290 nan 0.000 0.513 246 A N -1.260 121.556 122.820 -0.005 0.000 2.374 246 A HA 0.857 5.177 4.320 0.001 0.000 0.305 246 A C 0.081 177.645 177.584 -0.033 0.000 1.053 246 A CA 0.104 52.120 52.037 -0.035 0.000 0.726 246 A CB 1.650 20.625 19.000 -0.042 0.000 1.229 246 A HN 1.551 nan 8.150 nan 0.000 0.431 247 G N -0.394 108.345 108.800 -0.102 0.000 2.816 247 G HA2 0.720 4.680 3.960 0.001 0.000 0.288 247 G HA3 0.720 4.680 3.960 0.001 0.000 0.288 247 G C -0.432 174.315 174.900 -0.255 0.000 1.334 247 G CA -0.040 44.983 45.100 -0.129 0.000 0.978 247 G HN 1.734 nan 8.290 nan 0.000 0.493 248 A N 0.298 122.992 122.820 -0.210 0.000 3.204 248 A HA 0.537 4.858 4.320 0.001 0.000 0.327 248 A C -0.061 177.438 177.584 -0.142 0.000 0.998 248 A CA -0.563 51.330 52.037 -0.241 0.000 0.891 248 A CB -0.790 18.061 19.000 -0.249 0.000 1.061 248 A HN 0.727 nan 8.150 nan 0.000 0.478 249 H N 0.900 119.918 119.070 -0.087 0.000 3.125 249 H HA 0.123 4.679 4.556 0.001 0.000 0.310 249 H C 0.070 175.364 175.328 -0.057 0.000 0.980 249 H CA 0.682 56.703 56.048 -0.045 0.000 1.422 249 H CB 0.497 30.262 29.762 0.005 0.000 1.432 249 H HN 0.383 nan 8.280 nan 0.000 0.577 250 T N 4.910 119.517 114.554 0.088 0.000 2.770 250 T HA 0.144 4.494 4.350 0.001 0.000 0.297 250 T C 0.277 175.026 174.700 0.081 0.000 0.997 250 T CA -1.026 61.109 62.100 0.058 0.000 0.949 250 T CB 0.321 69.201 68.868 0.022 0.000 0.941 250 T HN 0.555 nan 8.240 nan 0.000 0.457 251 N N 2.684 121.432 118.700 0.078 0.000 2.498 251 N HA 0.376 5.117 4.740 0.001 0.000 0.287 251 N C -1.162 174.390 175.510 0.071 0.000 1.097 251 N CA -0.346 52.728 53.050 0.040 0.000 0.973 251 N CB 1.836 40.277 38.487 -0.076 0.000 1.153 251 N HN 0.687 nan 8.380 nan 0.000 0.472 252 Y N 0.126 120.281 120.300 -0.241 0.000 2.513 252 Y HA 0.332 4.882 4.550 0.001 0.000 0.340 252 Y C -1.073 174.730 175.900 -0.161 0.000 1.055 252 Y CA -0.623 57.289 58.100 -0.314 0.000 1.020 252 Y CB 1.452 39.614 38.460 -0.496 0.000 1.301 252 Y HN 0.640 nan 8.280 nan 0.000 0.453 253 S N 2.365 117.719 115.700 -0.577 0.000 2.537 253 S HA 0.690 5.161 4.470 0.001 0.000 0.270 253 S C -0.990 173.184 174.600 -0.711 0.000 1.142 253 S CA -0.527 57.371 58.200 -0.504 0.000 0.870 253 S CB 1.620 64.761 63.200 -0.098 0.000 1.112 253 S HN 0.853 nan 8.310 nan 0.000 0.466 254 T N -0.914 113.319 114.554 -0.535 0.000 2.945 254 T HA 0.572 4.922 4.350 0.001 0.000 0.286 254 T C 0.944 175.440 174.700 -0.340 0.000 1.025 254 T CA -0.410 61.458 62.100 -0.387 0.000 1.039 254 T CB 1.497 70.235 68.868 -0.216 0.000 1.068 254 T HN 0.688 nan 8.240 nan 0.000 0.497 255 E N 1.583 121.596 120.200 -0.311 0.000 2.095 255 E HA -0.250 4.100 4.350 0.001 0.000 0.212 255 E C 2.165 178.650 176.600 -0.192 0.000 1.044 255 E CA 2.716 58.950 56.400 -0.277 0.000 0.857 255 E CB -0.812 28.784 29.700 -0.174 0.000 0.764 255 E HN 0.805 nan 8.360 nan 0.000 0.462 256 S N -0.870 114.755 115.700 -0.126 0.000 2.474 256 S HA -0.111 4.359 4.470 0.001 0.000 0.235 256 S C 2.038 176.597 174.600 -0.068 0.000 0.997 256 S CA 1.240 59.393 58.200 -0.078 0.000 0.949 256 S CB -0.250 62.924 63.200 -0.044 0.000 0.766 256 S HN 0.257 nan 8.310 nan 0.000 0.517 257 M N 1.371 120.915 119.600 -0.093 0.000 2.288 257 M HA 0.071 4.551 4.480 0.001 0.000 0.266 257 M C 2.118 178.392 176.300 -0.044 0.000 1.072 257 M CA 0.930 56.203 55.300 -0.046 0.000 1.132 257 M CB -0.091 32.489 32.600 -0.034 0.000 1.386 257 M HN 0.409 nan 8.290 nan 0.000 0.432 258 R N -0.257 120.176 120.500 -0.112 0.000 2.317 258 R HA 0.225 4.565 4.340 0.001 0.000 0.208 258 R C 0.626 176.880 176.300 -0.077 0.000 0.914 258 R CA 0.060 56.100 56.100 -0.099 0.000 1.060 258 R CB 0.082 30.267 30.300 -0.191 0.000 1.015 258 R HN 0.143 nan 8.270 nan 0.000 0.498 259 K N 1.416 121.773 120.400 -0.071 0.000 2.177 259 K HA 0.113 4.433 4.320 0.001 0.000 0.238 259 K C -0.418 176.171 176.600 -0.019 0.000 1.015 259 K CA -0.770 55.489 56.287 -0.047 0.000 0.922 259 K CB 1.018 33.486 32.500 -0.054 0.000 1.127 259 K HN -0.226 nan 8.250 nan 0.000 0.469 260 E N 0.106 120.300 120.200 -0.010 0.000 2.608 260 E HA -0.015 4.335 4.350 0.001 0.000 0.259 260 E C 0.121 176.729 176.600 0.012 0.000 0.951 260 E CA 1.719 58.121 56.400 0.003 0.000 0.945 260 E CB 0.079 29.781 29.700 0.003 0.000 0.916 260 E HN 0.704 nan 8.360 nan 0.000 0.477 261 G N 3.154 111.972 108.800 0.030 0.000 2.356 261 G HA2 -0.278 3.683 3.960 0.001 0.000 0.296 261 G HA3 -0.278 3.683 3.960 0.001 0.000 0.296 261 G C 0.916 175.847 174.900 0.052 0.000 1.022 261 G CA 0.597 45.727 45.100 0.049 0.000 0.961 261 G HN 0.748 nan 8.290 nan 0.000 0.510 262 G N -0.820 108.013 108.800 0.056 0.000 2.484 262 G HA2 -0.073 3.888 3.960 0.001 0.000 0.218 262 G HA3 -0.073 3.888 3.960 0.001 0.000 0.218 262 G C 1.323 176.291 174.900 0.114 0.000 1.130 262 G CA 1.310 46.441 45.100 0.052 0.000 0.784 262 G HN 0.557 nan 8.290 nan 0.000 0.543 263 Y N 1.896 122.183 120.300 -0.022 0.000 2.256 263 Y HA -0.123 4.428 4.550 0.001 0.000 0.288 263 Y C 2.567 178.438 175.900 -0.048 0.000 1.155 263 Y CA 1.276 59.360 58.100 -0.027 0.000 1.203 263 Y CB -0.055 38.400 38.460 -0.007 0.000 0.980 263 Y HN 0.204 nan 8.280 nan 0.000 0.530 264 E N -0.428 119.757 120.200 -0.024 0.000 2.077 264 E HA -0.144 4.207 4.350 0.001 0.000 0.193 264 E C 2.455 178.988 176.600 -0.112 0.000 0.989 264 E CA 1.573 57.898 56.400 -0.124 0.000 0.800 264 E CB -0.717 28.943 29.700 -0.067 0.000 0.746 264 E HN 0.407 nan 8.360 nan 0.000 0.452 265 V N 1.462 121.347 119.914 -0.048 0.000 2.407 265 V HA -0.228 3.892 4.120 0.001 0.000 0.248 265 V C 2.465 178.520 176.094 -0.065 0.000 1.055 265 V CA 1.331 63.607 62.300 -0.040 0.000 1.049 265 V CB -0.602 31.216 31.823 -0.008 0.000 0.662 265 V HN 0.146 nan 8.190 nan 0.000 0.455 266 I N -0.037 120.501 120.570 -0.053 0.000 2.099 266 I HA -0.274 3.897 4.170 0.001 0.000 0.239 266 I C 2.682 178.580 176.117 -0.365 0.000 1.066 266 I CA 1.853 63.079 61.300 -0.124 0.000 1.324 266 I CB -0.451 37.590 38.000 0.068 0.000 1.037 266 I HN 0.244 nan 8.210 nan 0.000 0.401 267 K N 0.767 120.924 120.400 -0.404 0.000 2.074 267 K HA -0.205 4.115 4.320 0.001 0.000 0.209 267 K C 2.195 178.560 176.600 -0.392 0.000 1.048 267 K CA 1.669 57.634 56.287 -0.537 0.000 0.926 267 K CB -0.330 31.893 32.500 -0.462 0.000 0.713 267 K HN 0.366 nan 8.250 nan 0.000 0.444 268 A N 1.389 124.059 122.820 -0.249 0.000 1.930 268 A HA -0.051 4.269 4.320 0.001 0.000 0.217 268 A C 2.358 179.857 177.584 -0.143 0.000 1.175 268 A CA 1.628 53.569 52.037 -0.162 0.000 0.627 268 A CB -0.533 18.408 19.000 -0.098 0.000 0.815 268 A HN 0.330 nan 8.150 nan 0.000 0.443 269 A N 0.164 122.890 122.820 -0.156 0.000 1.873 269 A HA -0.064 4.257 4.320 0.001 0.000 0.215 269 A C 2.094 179.555 177.584 -0.204 0.000 1.186 269 A CA 1.434 53.417 52.037 -0.090 0.000 0.616 269 A CB -0.627 18.378 19.000 0.009 0.000 0.823 269 A HN 0.477 nan 8.150 nan 0.000 0.442 270 I N -0.611 119.692 120.570 -0.445 0.000 2.151 270 I HA -0.291 3.879 4.170 0.001 0.000 0.243 270 I C 2.584 178.518 176.117 -0.304 0.000 1.080 270 I CA 1.842 62.877 61.300 -0.442 0.000 1.339 270 I CB -0.359 37.175 38.000 -0.777 0.000 1.039 270 I HN 0.320 nan 8.210 nan 0.000 0.409 271 E N 1.525 121.551 120.200 -0.290 0.000 2.070 271 E HA -0.238 4.112 4.350 0.001 0.000 0.197 271 E C 2.079 178.586 176.600 -0.154 0.000 1.004 271 E CA 1.648 57.927 56.400 -0.202 0.000 0.805 271 E CB -0.093 29.524 29.700 -0.138 0.000 0.744 271 E HN 0.323 nan 8.360 nan 0.000 0.451 272 K N -0.197 120.165 120.400 -0.063 0.000 2.097 272 K HA -0.110 4.210 4.320 0.001 0.000 0.206 272 K C 2.358 178.911 176.600 -0.078 0.000 1.049 272 K CA 1.108 57.449 56.287 0.090 0.000 0.933 272 K CB -0.261 32.365 32.500 0.210 0.000 0.717 272 K HN 0.217 nan 8.250 nan 0.000 0.442 273 L N 1.271 122.392 121.223 -0.170 0.000 2.083 273 L HA -0.171 4.169 4.340 0.001 0.000 0.209 273 L C 2.649 179.213 176.870 -0.510 0.000 1.083 273 L CA 1.185 55.872 54.840 -0.254 0.000 0.752 273 L CB -0.333 41.735 42.059 0.015 0.000 0.899 273 L HN 0.176 nan 8.230 nan 0.000 0.433 274 K N 0.489 120.366 120.400 -0.873 0.000 2.103 274 K HA -0.195 4.125 4.320 0.001 0.000 0.207 274 K C 2.014 178.309 176.600 -0.507 0.000 1.048 274 K CA 1.335 56.880 56.287 -1.237 0.000 0.930 274 K CB -0.039 31.903 32.500 -0.930 0.000 0.716 274 K HN 0.286 nan 8.250 nan 0.000 0.444 275 L N -0.177 120.868 121.223 -0.296 0.000 2.240 275 L HA -0.034 4.306 4.340 0.001 0.000 0.211 275 L C 1.664 178.424 176.870 -0.183 0.000 1.106 275 L CA 0.725 55.488 54.840 -0.128 0.000 0.793 275 L CB -0.020 42.088 42.059 0.083 0.000 0.927 275 L HN 0.041 nan 8.230 nan 0.000 0.446 276 R N -1.445 118.853 120.500 -0.336 0.000 2.633 276 R HA 0.073 4.413 4.340 0.001 0.000 0.348 276 R C 1.425 177.524 176.300 -0.334 0.000 1.100 276 R CA -0.146 55.705 56.100 -0.416 0.000 1.068 276 R CB -0.017 29.859 30.300 -0.707 0.000 1.351 276 R HN 0.324 nan 8.270 nan 0.000 0.575 277 H N 1.886 120.795 119.070 -0.268 0.000 2.267 277 H HA -0.171 4.385 4.556 0.001 0.000 0.297 277 H C 1.575 176.861 175.328 -0.070 0.000 1.080 277 H CA 1.956 57.947 56.048 -0.095 0.000 1.278 277 H CB 0.498 30.298 29.762 0.063 0.000 1.365 277 H HN -0.038 nan 8.280 nan 0.000 0.489 278 K N 0.482 120.913 120.400 0.052 0.000 2.077 278 K HA -0.186 4.134 4.320 0.001 0.000 0.213 278 K C 2.239 178.790 176.600 -0.081 0.000 1.051 278 K CA 2.374 58.664 56.287 0.005 0.000 0.929 278 K CB -0.065 32.456 32.500 0.035 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.491 118.656 120.200 -0.089 0.000 2.318 279 E HA -0.130 4.220 4.350 0.001 0.000 0.193 279 E C 1.787 178.342 176.600 -0.074 0.000 0.998 279 E CA 0.856 57.214 56.400 -0.071 0.000 0.859 279 E CB -0.348 29.311 29.700 -0.069 0.000 0.812 279 E HN 0.570 nan 8.360 nan 0.000 0.492 280 H N 0.896 119.746 119.070 -0.367 0.000 2.299 280 H HA -0.019 4.537 4.556 0.001 0.000 0.302 280 H C 2.196 177.060 175.328 -0.774 0.000 1.078 280 H CA 0.952 56.613 56.048 -0.645 0.000 1.323 280 H CB 0.257 29.548 29.762 -0.785 0.000 1.381 280 H HN 0.058 nan 8.280 nan 0.000 0.498 281 I N 1.296 121.571 120.570 -0.491 0.000 2.143 281 I HA -0.294 3.877 4.170 0.001 0.000 0.245 281 I C 2.772 178.827 176.117 -0.102 0.000 1.068 281 I CA 1.295 62.418 61.300 -0.294 0.000 1.326 281 I CB -1.378 36.467 38.000 -0.258 0.000 1.028 281 I HN 0.226 nan 8.210 nan 0.000 0.412 282 A N 0.110 122.874 122.820 -0.093 0.000 2.076 282 A HA -0.008 4.313 4.320 0.001 0.000 0.220 282 A C 2.172 179.761 177.584 0.009 0.000 1.160 282 A CA 1.852 53.873 52.037 -0.025 0.000 0.653 282 A CB -0.488 18.497 19.000 -0.026 0.000 0.801 282 A HN 0.468 nan 8.150 nan 0.000 0.455 283 A N -2.907 119.919 122.820 0.009 0.000 2.470 283 A HA 0.413 4.733 4.320 0.001 0.000 0.251 283 A C 0.916 178.635 177.584 0.225 0.000 1.245 283 A CA -0.318 51.765 52.037 0.077 0.000 0.932 283 A CB -0.209 18.809 19.000 0.030 0.000 1.037 283 A HN 0.538 nan 8.150 nan 0.000 0.522 284 Y N 0.916 121.190 120.300 -0.042 0.000 2.496 284 Y HA 0.347 4.898 4.550 0.001 0.000 0.313 284 Y C 1.267 177.157 175.900 -0.016 0.000 1.184 284 Y CA 0.178 58.256 58.100 -0.036 0.000 1.275 284 Y CB 0.094 38.540 38.460 -0.024 0.000 1.103 284 Y HN 0.506 nan 8.280 nan 0.000 0.513 285 G N 1.861 110.732 108.800 0.119 0.000 2.788 285 G HA2 -0.190 3.770 3.960 0.001 0.000 0.686 285 G HA3 -0.190 3.770 3.960 0.001 0.000 0.686 285 G C -0.824 174.118 174.900 0.071 0.000 1.147 285 G CA -0.851 44.288 45.100 0.065 0.000 0.755 285 G HN 0.369 nan 8.290 nan 0.000 0.634 286 E N 0.804 121.040 120.200 0.059 0.000 2.313 286 E HA 0.608 4.958 4.350 0.001 0.000 0.272 286 E C 1.154 177.787 176.600 0.055 0.000 1.038 286 E CA -0.338 56.096 56.400 0.056 0.000 0.863 286 E CB 1.590 31.321 29.700 0.051 0.000 1.060 286 E HN 2.411 nan 8.360 nan 0.000 0.402 287 G N 2.750 111.582 108.800 0.054 0.000 2.175 287 G HA2 -0.380 3.580 3.960 0.001 0.000 0.244 287 G HA3 -0.380 3.580 3.960 0.001 0.000 0.244 287 G C 0.744 175.680 174.900 0.059 0.000 0.982 287 G CA 0.369 45.501 45.100 0.053 0.000 0.641 287 G HN 0.746 nan 8.290 nan 0.000 0.527 288 N N 0.437 119.177 118.700 0.067 0.000 2.272 288 N HA -0.103 4.637 4.740 0.001 0.000 0.185 288 N C 1.980 177.538 175.510 0.080 0.000 1.014 288 N CA 1.595 54.692 53.050 0.078 0.000 0.870 288 N CB -0.060 38.485 38.487 0.096 0.000 0.975 288 N HN 0.663 nan 8.380 nan 0.000 0.433 289 E N 0.413 120.656 120.200 0.072 0.000 2.209 289 E HA -0.173 4.177 4.350 0.001 0.000 0.196 289 E C 1.573 178.217 176.600 0.073 0.000 0.993 289 E CA 0.971 57.414 56.400 0.071 0.000 0.819 289 E CB -0.056 29.681 29.700 0.062 0.000 0.745 289 E HN 0.386 nan 8.360 nan 0.000 0.477 290 R N 0.125 120.666 120.500 0.069 0.000 2.200 290 R HA 0.129 4.469 4.340 0.001 0.000 0.208 290 R C 2.273 178.621 176.300 0.079 0.000 1.033 290 R CA 0.778 56.920 56.100 0.071 0.000 1.000 290 R CB -0.037 30.300 30.300 0.063 0.000 0.906 290 R HN 0.092 nan 8.270 nan 0.000 0.462 291 R N 1.046 121.594 120.500 0.080 0.000 2.055 291 R HA 0.092 4.433 4.340 0.001 0.000 0.221 291 R C 0.339 176.704 176.300 0.107 0.000 1.154 291 R CA 0.400 56.553 56.100 0.089 0.000 0.975 291 R CB 0.034 30.382 30.300 0.080 0.000 0.869 291 R HN 0.024 nan 8.270 nan 0.000 0.437 292 L N 2.921 124.207 121.223 0.104 0.000 2.536 292 L HA 0.097 4.437 4.340 0.001 0.000 0.282 292 L C 0.581 177.508 176.870 0.096 0.000 1.174 292 L CA -0.021 54.883 54.840 0.107 0.000 0.989 292 L CB 0.984 43.114 42.059 0.119 0.000 1.311 292 L HN 0.487 nan 8.230 nan 0.000 0.455 293 T N -3.342 111.267 114.554 0.093 0.000 2.975 293 T HA 0.285 4.636 4.350 0.001 0.000 0.261 293 T C 1.318 176.045 174.700 0.045 0.000 0.984 293 T CA 0.381 62.526 62.100 0.075 0.000 0.911 293 T CB 1.024 69.948 68.868 0.094 0.000 1.127 293 T HN 0.638 nan 8.240 nan 0.000 0.514 294 G N 1.514 110.338 108.800 0.040 0.000 2.232 294 G HA2 -0.204 3.756 3.960 0.001 0.000 0.226 294 G HA3 -0.204 3.756 3.960 0.001 0.000 0.226 294 G C 0.197 175.082 174.900 -0.025 0.000 0.996 294 G CA -0.150 44.954 45.100 0.007 0.000 0.626 294 G HN 0.692 nan 8.290 nan 0.000 0.509 295 R N -0.544 119.932 120.500 -0.040 0.000 2.691 295 R HA 0.624 4.964 4.340 0.001 0.000 0.259 295 R C 0.735 176.987 176.300 -0.080 0.000 1.048 295 R CA -0.499 55.500 56.100 -0.167 0.000 1.086 295 R CB 0.333 30.422 30.300 -0.353 0.000 1.166 295 R HN 0.383 nan 8.270 nan 0.000 0.526 296 H N 1.413 120.480 119.070 -0.006 0.000 2.770 296 H HA -0.158 4.398 4.556 0.001 0.000 0.309 296 H C -0.686 174.653 175.328 0.018 0.000 1.206 296 H CA 1.093 57.145 56.048 0.005 0.000 1.147 296 H CB -1.567 28.211 29.762 0.027 0.000 1.422 296 H HN 0.884 nan 8.280 nan 0.000 0.420 297 E N -1.878 118.361 120.200 0.065 0.000 2.694 297 E HA -0.189 4.162 4.350 0.001 0.000 0.272 297 E C 0.305 176.946 176.600 0.068 0.000 1.040 297 E CA 1.007 57.436 56.400 0.049 0.000 0.809 297 E CB -1.438 28.294 29.700 0.052 0.000 1.389 297 E HN 0.775 nan 8.360 nan 0.000 0.413 298 T N -3.191 111.403 114.554 0.067 0.000 2.926 298 T HA 0.806 5.157 4.350 0.001 0.000 0.289 298 T C -0.126 174.596 174.700 0.038 0.000 1.054 298 T CA -0.412 61.731 62.100 0.071 0.000 1.015 298 T CB 2.403 71.334 68.868 0.105 0.000 1.167 298 T HN 0.375 nan 8.240 nan 0.000 0.526 299 A N 0.731 123.575 122.820 0.040 0.000 2.325 299 A HA 0.643 4.964 4.320 0.001 0.000 0.333 299 A C -0.190 177.427 177.584 0.055 0.000 1.155 299 A CA -0.721 51.329 52.037 0.022 0.000 0.814 299 A CB 0.637 19.631 19.000 -0.012 0.000 1.206 299 A HN 1.002 nan 8.150 nan 0.000 0.482 300 D N 0.964 121.390 120.400 0.043 0.000 2.525 300 D HA 0.068 4.709 4.640 0.001 0.000 0.235 300 D C 1.242 177.606 176.300 0.108 0.000 1.137 300 D CA 0.329 54.367 54.000 0.063 0.000 0.868 300 D CB 0.244 41.068 40.800 0.041 0.000 1.180 300 D HN 0.371 nan 8.370 nan 0.000 0.465 301 I N 2.123 122.771 120.570 0.130 0.000 2.264 301 I HA -0.254 3.917 4.170 0.001 0.000 0.248 301 I C 1.785 178.065 176.117 0.271 0.000 1.111 301 I CA 0.916 62.332 61.300 0.192 0.000 1.382 301 I CB -0.490 37.593 38.000 0.139 0.000 1.060 301 I HN 0.371 nan 8.210 nan 0.000 0.418 302 N N 0.554 119.348 118.700 0.156 0.000 2.300 302 N HA -0.026 4.715 4.740 0.001 0.000 0.179 302 N C 1.105 176.645 175.510 0.049 0.000 1.016 302 N CA 1.358 54.483 53.050 0.125 0.000 0.876 302 N CB -0.265 38.269 38.487 0.078 0.000 0.979 302 N HN 0.555 nan 8.380 nan 0.000 0.432 303 T N -1.843 112.716 114.554 0.009 0.000 2.918 303 T HA 0.434 4.784 4.350 0.001 0.000 0.283 303 T C -0.358 174.230 174.700 -0.187 0.000 1.001 303 T CA -0.773 61.294 62.100 -0.055 0.000 1.041 303 T CB 1.419 70.278 68.868 -0.014 0.000 1.028 303 T HN 0.033 nan 8.240 nan 0.000 0.511 304 F N 1.820 121.563 119.950 -0.344 0.000 2.469 304 F HA 0.617 5.144 4.527 0.001 0.000 0.332 304 F C -0.227 175.547 175.800 -0.044 0.000 1.103 304 F CA -0.283 57.547 58.000 -0.284 0.000 0.979 304 F CB 1.605 40.400 39.000 -0.343 0.000 1.137 304 F HN 1.004 nan 8.300 nan 0.000 0.463 305 S N 5.505 120.997 115.700 -0.346 0.000 2.579 305 S HA 0.680 5.151 4.470 0.001 0.000 0.272 305 S C -1.590 172.960 174.600 -0.083 0.000 1.141 305 S CA -0.858 57.308 58.200 -0.056 0.000 0.843 305 S CB 2.054 65.214 63.200 -0.067 0.000 1.122 305 S HN 0.969 nan 8.310 nan 0.000 0.468 306 W N 0.275 121.545 121.300 -0.050 0.000 3.062 306 W HA 0.837 5.497 4.660 0.001 0.000 0.336 306 W C -0.603 175.923 176.519 0.012 0.000 1.224 306 W CA -0.783 56.547 57.345 -0.025 0.000 1.159 306 W CB 0.958 30.460 29.460 0.071 0.000 1.454 306 W HN 1.296 nan 8.180 nan 0.000 0.569 307 G N -0.300 108.498 108.800 -0.002 0.000 2.488 307 G HA2 0.411 4.371 3.960 0.001 0.000 0.301 307 G HA3 0.411 4.371 3.960 0.001 0.000 0.301 307 G C -1.155 173.794 174.900 0.082 0.000 1.339 307 G CA -0.211 44.759 45.100 -0.217 0.000 0.803 307 G HN 0.462 nan 8.290 nan 0.000 0.482 308 V N 0.538 120.465 119.914 0.021 0.000 2.365 308 V HA 0.321 4.441 4.120 0.001 0.000 0.232 308 V C 2.550 178.684 176.094 0.066 0.000 1.065 308 V CA 2.034 64.393 62.300 0.099 0.000 1.054 308 V CB -0.275 31.595 31.823 0.077 0.000 0.685 308 V HN 1.141 nan 8.190 nan 0.000 0.480 309 A N 0.679 123.514 122.820 0.024 0.000 2.640 309 A HA 0.257 4.577 4.320 0.001 0.000 0.282 309 A C 0.510 178.097 177.584 0.006 0.000 1.357 309 A CA -0.054 51.994 52.037 0.018 0.000 0.946 309 A CB -0.843 18.161 19.000 0.006 0.000 1.065 309 A HN 0.444 nan 8.150 nan 0.000 0.541 310 N N 0.663 119.368 118.700 0.007 0.000 2.500 310 N HA 0.186 4.926 4.740 0.001 0.000 0.236 310 N C 0.721 176.224 175.510 -0.013 0.000 1.022 310 N CA -0.250 52.791 53.050 -0.015 0.000 0.935 310 N CB 0.354 38.819 38.487 -0.037 0.000 1.147 310 N HN 0.336 nan 8.380 nan 0.000 0.512 311 R N 1.585 122.072 120.500 -0.021 0.000 2.316 311 R HA 0.064 4.405 4.340 0.001 0.000 0.202 311 R C 1.386 177.670 176.300 -0.027 0.000 1.029 311 R CA 0.701 56.785 56.100 -0.027 0.000 1.018 311 R CB 0.233 30.518 30.300 -0.025 0.000 0.888 311 R HN 0.518 nan 8.270 nan 0.000 0.471 312 G N -0.124 108.657 108.800 -0.031 0.000 2.985 312 G HA2 0.165 4.126 3.960 0.001 0.000 0.209 312 G HA3 0.165 4.126 3.960 0.001 0.000 0.209 312 G C 0.211 175.089 174.900 -0.037 0.000 1.165 312 G CA 0.123 45.203 45.100 -0.032 0.000 0.776 312 G HN 0.277 nan 8.290 nan 0.000 0.541 313 A N -0.535 122.262 122.820 -0.038 0.000 2.281 313 A HA 0.702 5.023 4.320 0.001 0.000 0.329 313 A C 1.424 178.969 177.584 -0.066 0.000 1.122 313 A CA 0.010 52.015 52.037 -0.053 0.000 0.850 313 A CB 1.133 20.114 19.000 -0.032 0.000 1.207 313 A HN 0.047 nan 8.150 nan 0.000 0.495 314 S N -1.120 114.485 115.700 -0.159 0.000 2.387 314 S HA 0.062 4.532 4.470 0.001 0.000 0.226 314 S C 0.577 175.115 174.600 -0.103 0.000 1.026 314 S CA 1.018 59.094 58.200 -0.206 0.000 0.972 314 S CB -0.087 62.795 63.200 -0.530 0.000 0.814 314 S HN 0.506 nan 8.310 nan 0.000 0.477 315 V N 1.065 120.946 119.914 -0.055 0.000 2.823 315 V HA 0.545 4.666 4.120 0.001 0.000 0.312 315 V C -0.295 175.938 176.094 0.232 0.000 1.072 315 V CA -0.986 61.419 62.300 0.175 0.000 0.937 315 V CB 2.011 34.012 31.823 0.298 0.000 1.013 315 V HN 0.217 nan 8.190 nan 0.000 0.430 316 R N 2.496 123.144 120.500 0.247 0.000 2.621 316 R HA 0.810 5.150 4.340 0.001 0.000 0.292 316 R C -2.149 174.312 176.300 0.267 0.000 0.969 316 R CA -0.440 55.792 56.100 0.220 0.000 0.887 316 R CB 2.210 32.574 30.300 0.107 0.000 1.180 316 R HN 0.492 nan 8.270 nan 0.000 0.450 317 V N 3.521 123.589 119.914 0.257 0.000 2.378 317 V HA 0.421 4.541 4.120 0.001 0.000 0.288 317 V C 0.746 176.872 176.094 0.054 0.000 1.016 317 V CA -0.694 61.718 62.300 0.186 0.000 0.840 317 V CB 1.422 33.415 31.823 0.283 0.000 0.994 317 V HN 0.986 nan 8.190 nan 0.000 0.431 318 G N 3.874 112.629 108.800 -0.074 0.000 2.368 318 G HA2 0.038 3.998 3.960 0.001 0.000 0.233 318 G HA3 0.038 3.998 3.960 0.001 0.000 0.233 318 G C 0.990 175.833 174.900 -0.095 0.000 1.267 318 G CA -0.228 44.812 45.100 -0.101 0.000 0.873 318 G HN 0.642 nan 8.290 nan 0.000 0.539 319 R N 0.995 121.466 120.500 -0.048 0.000 2.113 319 R HA -0.132 4.208 4.340 0.001 0.000 0.244 319 R C 2.270 178.521 176.300 -0.081 0.000 1.142 319 R CA 1.661 57.732 56.100 -0.048 0.000 0.953 319 R CB -0.670 29.619 30.300 -0.019 0.000 0.860 319 R HN 0.869 nan 8.270 nan 0.000 0.438 320 E N -0.203 119.952 120.200 -0.074 0.000 2.049 320 E HA -0.188 4.162 4.350 0.001 0.000 0.198 320 E C 1.769 178.291 176.600 -0.129 0.000 1.007 320 E CA 2.150 58.507 56.400 -0.073 0.000 0.809 320 E CB -0.026 29.656 29.700 -0.031 0.000 0.749 320 E HN 0.460 nan 8.360 nan 0.000 0.450 321 T N -1.256 113.173 114.554 -0.209 0.000 2.995 321 T HA -0.118 4.232 4.350 0.001 0.000 0.269 321 T C 1.720 176.185 174.700 -0.391 0.000 1.091 321 T CA 1.312 63.254 62.100 -0.264 0.000 1.128 321 T CB 0.027 68.699 68.868 -0.326 0.000 0.891 321 T HN 0.198 nan 8.240 nan 0.000 0.492 322 E N 0.592 120.549 120.200 -0.405 0.000 2.047 322 E HA -0.193 4.157 4.350 0.001 0.000 0.191 322 E C 2.327 178.736 176.600 -0.319 0.000 0.987 322 E CA 0.922 56.986 56.400 -0.559 0.000 0.799 322 E CB -0.270 29.265 29.700 -0.275 0.000 0.752 322 E HN 0.679 nan 8.360 nan 0.000 0.449 323 Q N 0.010 119.707 119.800 -0.172 0.000 2.291 323 Q HA -0.072 4.269 4.340 0.001 0.000 0.205 323 Q C 1.046 177.000 176.000 -0.076 0.000 0.970 323 Q CA 0.961 56.711 55.803 -0.089 0.000 0.876 323 Q CB 0.048 28.753 28.738 -0.055 0.000 0.935 323 Q HN 0.343 nan 8.270 nan 0.000 0.455 324 N N -1.453 117.184 118.700 -0.105 0.000 2.236 324 N HA 0.075 4.815 4.740 0.001 0.000 0.196 324 N C 0.564 176.038 175.510 -0.060 0.000 1.114 324 N CA 0.311 53.322 53.050 -0.065 0.000 0.859 324 N CB 0.760 39.217 38.487 -0.050 0.000 0.982 324 N HN 0.309 nan 8.380 nan 0.000 0.493 325 G N 2.309 111.046 108.800 -0.105 0.000 2.186 325 G HA2 -0.340 3.620 3.960 0.001 0.000 0.266 325 G HA3 -0.340 3.620 3.960 0.001 0.000 0.266 325 G C -0.058 174.849 174.900 0.011 0.000 0.982 325 G CA 1.246 46.332 45.100 -0.023 0.000 0.670 325 G HN 0.532 nan 8.290 nan 0.000 0.533 326 K N -2.246 118.120 120.400 -0.056 0.000 2.543 326 K HA 0.732 5.053 4.320 0.001 0.000 0.255 326 K C 0.239 176.814 176.600 -0.041 0.000 0.934 326 K CA -0.462 55.815 56.287 -0.017 0.000 0.810 326 K CB 1.784 34.284 32.500 -0.001 0.000 1.315 326 K HN 1.208 nan 8.250 nan 0.000 0.433 327 G N 1.598 110.395 108.800 -0.005 0.000 2.570 327 G HA2 0.252 4.212 3.960 0.001 0.000 0.072 327 G HA3 0.252 4.212 3.960 0.001 0.000 0.072 327 G C -1.910 173.074 174.900 0.139 0.000 1.030 327 G CA 0.098 45.216 45.100 0.031 0.000 1.277 327 G HN 0.892 nan 8.290 nan 0.000 0.559 328 Y N -0.510 119.851 120.300 0.102 0.000 2.638 328 Y HA 0.815 5.365 4.550 0.001 0.000 0.335 328 Y C -0.997 175.049 175.900 0.243 0.000 1.155 328 Y CA -2.233 55.945 58.100 0.130 0.000 1.046 328 Y CB 0.962 39.456 38.460 0.055 0.000 1.303 328 Y HN 1.018 nan 8.280 nan 0.000 0.460 329 F N -0.595 119.544 119.950 0.316 0.000 2.598 329 F HA 0.757 5.285 4.527 0.001 0.000 0.327 329 F C -0.821 175.207 175.800 0.381 0.000 1.057 329 F CA -1.231 56.922 58.000 0.254 0.000 0.957 329 F CB 2.234 41.346 39.000 0.186 0.000 1.278 329 F HN 0.701 nan 8.300 nan 0.000 0.484 330 E N 1.791 122.191 120.200 0.333 0.000 2.114 330 E HA 0.120 4.470 4.350 0.001 0.000 0.266 330 E C -1.673 175.063 176.600 0.227 0.000 0.896 330 E CA -0.700 55.824 56.400 0.207 0.000 0.750 330 E CB 0.993 30.806 29.700 0.189 0.000 1.121 330 E HN 0.711 nan 8.360 nan 0.000 0.413 331 D N 4.257 124.768 120.400 0.186 0.000 2.339 331 D HA 0.076 4.717 4.640 0.001 0.000 0.241 331 D C 0.361 176.754 176.300 0.155 0.000 1.183 331 D CA -0.104 54.050 54.000 0.256 0.000 0.859 331 D CB 0.588 41.579 40.800 0.318 0.000 1.067 331 D HN 0.457 nan 8.370 nan 0.000 0.484 332 R N 3.023 123.577 120.500 0.090 0.000 2.320 332 R HA 0.163 4.504 4.340 0.001 0.000 0.211 332 R C 1.458 177.854 176.300 0.161 0.000 0.931 332 R CA -0.008 56.091 56.100 -0.001 0.000 1.071 332 R CB 0.548 30.738 30.300 -0.182 0.000 1.025 332 R HN 0.295 nan 8.270 nan 0.000 0.495 333 R N 0.716 121.350 120.500 0.223 0.000 2.127 333 R HA 0.049 4.390 4.340 0.001 0.000 0.217 333 R C -1.692 174.758 176.300 0.250 0.000 1.074 333 R CA 0.134 56.416 56.100 0.303 0.000 0.991 333 R CB -0.898 29.682 30.300 0.467 0.000 0.895 333 R HN 0.137 nan 8.270 nan 0.000 0.450 334 P HA 0.064 nan 4.420 nan 0.000 0.271 334 P C -0.879 176.367 177.300 -0.090 0.000 1.216 334 P CA 0.136 63.050 63.100 -0.311 0.000 0.776 334 P CB 1.191 32.508 31.700 -0.639 0.000 0.881 335 A N 2.411 125.200 122.820 -0.052 0.000 2.313 335 A HA 0.297 4.617 4.320 0.001 0.000 0.261 335 A C 1.561 179.099 177.584 -0.078 0.000 1.090 335 A CA 0.210 52.233 52.037 -0.023 0.000 0.807 335 A CB -0.276 18.736 19.000 0.020 0.000 1.055 335 A HN 0.582 nan 8.150 nan 0.000 0.492 336 S N 0.565 116.239 115.700 -0.043 0.000 2.440 336 S HA -0.178 4.293 4.470 0.001 0.000 0.238 336 S C 0.916 175.483 174.600 -0.055 0.000 1.010 336 S CA 1.322 59.500 58.200 -0.036 0.000 0.972 336 S CB -0.529 62.713 63.200 0.070 0.000 0.774 336 S HN 0.884 nan 8.310 nan 0.000 0.501 337 N N 1.245 119.927 118.700 -0.030 0.000 2.276 337 N HA 0.117 4.857 4.740 0.001 0.000 0.212 337 N C 0.457 175.904 175.510 -0.106 0.000 1.127 337 N CA -0.282 52.734 53.050 -0.056 0.000 0.834 337 N CB -0.419 38.100 38.487 0.053 0.000 1.014 337 N HN 0.470 nan 8.380 nan 0.000 0.491 338 M N 1.168 120.673 119.600 -0.159 0.000 2.250 338 M HA 0.017 4.498 4.480 0.001 0.000 0.337 338 M C -0.710 175.461 176.300 -0.216 0.000 1.161 338 M CA 0.478 55.675 55.300 -0.172 0.000 1.088 338 M CB 0.455 32.904 32.600 -0.252 0.000 1.639 338 M HN 0.001 nan 8.290 nan 0.000 0.447 339 D N 7.237 127.596 120.400 -0.069 0.000 2.316 339 D HA 0.282 4.922 4.640 0.001 0.000 0.245 339 D C -1.846 174.403 176.300 -0.086 0.000 1.171 339 D CA -1.902 52.121 54.000 0.039 0.000 0.856 339 D CB 1.267 42.229 40.800 0.270 0.000 1.090 339 D HN 0.398 nan 8.370 nan 0.000 0.476 340 P HA -0.179 nan 4.420 nan 0.000 0.218 340 P C 1.093 178.331 177.300 -0.103 0.000 1.149 340 P CA 0.873 63.782 63.100 -0.318 0.000 0.817 340 P CB 0.167 31.548 31.700 -0.532 0.000 0.785 341 Y N 0.459 120.827 120.300 0.112 0.000 2.081 341 Y HA -0.180 4.370 4.550 0.000 0.000 0.280 341 Y C 2.729 178.678 175.900 0.083 0.000 1.163 341 Y CA 0.756 58.942 58.100 0.143 0.000 1.135 341 Y CB -1.846 36.742 38.460 0.214 0.000 0.970 341 Y HN -0.236 nan 8.280 nan 0.000 0.498 342 V N -1.049 119.005 119.914 0.234 0.000 2.261 342 V HA -0.265 3.855 4.120 0.001 0.000 0.246 342 V C 2.324 178.442 176.094 0.039 0.000 1.047 342 V CA 1.788 64.158 62.300 0.117 0.000 1.015 342 V CB -0.951 30.935 31.823 0.104 0.000 0.642 342 V HN 0.240 nan 8.190 nan 0.000 0.446 343 V N -0.891 119.011 119.914 -0.020 0.000 2.427 343 V HA -0.240 3.880 4.120 0.001 0.000 0.248 343 V C 2.593 178.642 176.094 -0.075 0.000 1.051 343 V CA 2.501 64.754 62.300 -0.078 0.000 1.048 343 V CB -0.580 31.070 31.823 -0.288 0.000 0.666 343 V HN 0.621 nan 8.190 nan 0.000 0.456 344 T N -0.159 114.327 114.554 -0.114 0.000 2.777 344 T HA -0.139 4.211 4.350 0.001 0.000 0.266 344 T C 2.133 176.864 174.700 0.051 0.000 1.040 344 T CA 1.966 63.908 62.100 -0.263 0.000 1.141 344 T CB -0.153 68.407 68.868 -0.513 0.000 0.868 344 T HN 0.737 nan 8.240 nan 0.000 0.444 345 S N 0.525 116.293 115.700 0.114 0.000 2.377 345 S HA 0.009 4.480 4.470 0.001 0.000 0.223 345 S C 2.198 176.757 174.600 -0.067 0.000 1.030 345 S CA 0.977 59.124 58.200 -0.088 0.000 0.970 345 S CB -0.645 62.444 63.200 -0.184 0.000 0.830 345 S HN 0.489 nan 8.310 nan 0.000 0.473 346 M N 1.223 120.802 119.600 -0.036 0.000 2.144 346 M HA -0.049 4.432 4.480 0.001 0.000 0.260 346 M C 1.903 178.226 176.300 0.038 0.000 1.067 346 M CA 1.623 56.893 55.300 -0.051 0.000 1.095 346 M CB -0.431 32.064 32.600 -0.175 0.000 1.365 346 M HN 0.368 nan 8.290 nan 0.000 0.406 347 I N -0.243 120.365 120.570 0.062 0.000 2.202 347 I HA -0.256 3.915 4.170 0.001 0.000 0.242 347 I C 2.562 178.705 176.117 0.043 0.000 1.091 347 I CA 1.184 62.539 61.300 0.092 0.000 1.368 347 I CB -0.604 37.360 38.000 -0.061 0.000 1.058 347 I HN 0.377 nan 8.210 nan 0.000 0.410 348 A N 0.057 122.944 122.820 0.110 0.000 1.908 348 A HA -0.271 4.050 4.320 0.001 0.000 0.218 348 A C 2.327 180.003 177.584 0.153 0.000 1.181 348 A CA 1.863 54.036 52.037 0.226 0.000 0.627 348 A CB -0.628 18.515 19.000 0.238 0.000 0.818 348 A HN 0.459 nan 8.150 nan 0.000 0.445 349 E N -0.940 119.303 120.200 0.073 0.000 2.051 349 E HA -0.149 4.201 4.350 0.001 0.000 0.192 349 E C 1.754 178.442 176.600 0.147 0.000 0.991 349 E CA 1.623 58.070 56.400 0.079 0.000 0.799 349 E CB -0.129 29.585 29.700 0.024 0.000 0.748 349 E HN 0.524 nan 8.360 nan 0.000 0.449 350 T N -0.403 114.230 114.554 0.133 0.000 3.072 350 T HA -0.042 4.308 4.350 0.001 0.000 0.266 350 T C 1.484 176.316 174.700 0.220 0.000 1.127 350 T CA 1.153 63.313 62.100 0.099 0.000 1.107 350 T CB -0.004 68.845 68.868 -0.031 0.000 0.910 350 T HN 0.091 nan 8.240 nan 0.000 0.513 351 T N 0.157 114.853 114.554 0.237 0.000 3.000 351 T HA 0.382 4.732 4.350 0.001 0.000 0.248 351 T C 1.492 176.343 174.700 0.253 0.000 1.034 351 T CA 0.049 62.316 62.100 0.278 0.000 1.060 351 T CB 0.250 69.354 68.868 0.394 0.000 0.983 351 T HN 0.240 nan 8.240 nan 0.000 0.482 352 I N -0.507 120.201 120.570 0.231 0.000 3.523 352 I HA 0.096 4.267 4.170 0.001 0.000 0.244 352 I C 2.164 178.372 176.117 0.152 0.000 1.110 352 I CA 0.239 61.645 61.300 0.176 0.000 1.517 352 I CB -0.156 37.947 38.000 0.170 0.000 1.505 352 I HN -0.088 nan 8.210 nan 0.000 0.460 353 V N 0.408 120.415 119.914 0.155 0.000 2.233 353 V HA -0.254 3.867 4.120 0.001 0.000 0.247 353 V C 0.887 177.087 176.094 0.176 0.000 1.050 353 V CA 1.388 63.772 62.300 0.140 0.000 1.010 353 V CB -0.548 31.350 31.823 0.124 0.000 0.637 353 V HN 0.499 nan 8.190 nan 0.000 0.444 354 W N 1.535 122.850 121.300 0.025 0.000 2.181 354 W HA 0.386 5.047 4.660 0.001 0.000 0.335 354 W C 0.394 176.917 176.519 0.006 0.000 1.310 354 W CA 0.193 57.547 57.345 0.014 0.000 1.226 354 W CB 0.325 29.795 29.460 0.016 0.000 1.155 354 W HN -0.013 nan 8.180 nan 0.000 0.565 355 K N 0.000 119.989 120.400 -0.685 0.000 2.780 355 K HA 0.000 4.320 4.320 0.001 0.000 0.191 355 K CA 0.000 55.861 56.287 -0.710 0.000 0.838 355 K CB 0.000 32.300 32.500 -0.334 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543