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 2odn_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEXXDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NQXXXXXXXX DATA SEQUENCE XXXXXXTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.007 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 19.004 19.000 0.006 0.000 0.831 6 P HA 0.037 nan 4.420 nan 0.000 0.240 6 P C 0.487 177.792 177.300 0.008 0.000 1.190 6 P CA 1.609 64.714 63.100 0.008 0.000 0.781 6 P CB -0.151 31.553 31.700 0.007 0.000 0.931 7 D N 0.650 121.054 120.400 0.007 0.000 2.117 7 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 7 D C 2.159 178.464 176.300 0.009 0.000 0.987 7 D CA 1.852 55.857 54.000 0.008 0.000 0.829 7 D CB -0.944 39.860 40.800 0.007 0.000 0.961 7 D HN 0.063 nan 8.370 nan 0.000 0.460 8 R N 1.202 121.708 120.500 0.009 0.000 2.082 8 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 8 R C 2.377 178.684 176.300 0.012 0.000 1.140 8 R CA 1.715 57.822 56.100 0.011 0.000 0.920 8 R CB -1.919 28.387 30.300 0.011 0.000 0.828 8 R HN 0.246 nan 8.270 nan 0.000 0.430 9 E N 0.411 120.618 120.200 0.012 0.000 2.219 9 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 9 E C 2.425 179.033 176.600 0.012 0.000 0.998 9 E CA 2.218 58.626 56.400 0.013 0.000 0.818 9 E CB -0.172 29.536 29.700 0.012 0.000 0.741 9 E HN 0.720 nan 8.360 nan 0.000 0.477 10 K N 0.290 120.696 120.400 0.011 0.000 2.211 10 K HA 0.260 4.580 4.320 -0.000 0.000 0.201 10 K C 2.076 178.682 176.600 0.011 0.000 1.052 10 K CA 0.928 57.221 56.287 0.010 0.000 0.973 10 K CB -0.435 32.070 32.500 0.008 0.000 0.766 10 K HN 0.168 nan 8.250 nan 0.000 0.466 11 A N 0.497 123.323 122.820 0.011 0.000 1.968 11 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 11 A C 2.280 179.872 177.584 0.014 0.000 1.169 11 A CA 1.460 53.503 52.037 0.011 0.000 0.638 11 A CB -0.291 18.716 19.000 0.011 0.000 0.812 11 A HN 0.434 nan 8.150 nan 0.000 0.446 12 L N -0.601 120.632 121.223 0.016 0.000 2.217 12 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 12 L C 2.070 178.952 176.870 0.020 0.000 1.107 12 L CA 2.156 57.007 54.840 0.019 0.000 0.783 12 L CB -0.304 41.767 42.059 0.019 0.000 0.919 12 L HN 0.388 nan 8.230 nan 0.000 0.442 13 E N -0.601 119.608 120.200 0.017 0.000 2.033 13 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 13 E C 2.349 178.957 176.600 0.014 0.000 0.979 13 E CA 1.770 58.179 56.400 0.016 0.000 0.802 13 E CB -0.469 29.239 29.700 0.013 0.000 0.763 13 E HN 0.380 nan 8.360 nan 0.000 0.449 14 L N 0.575 121.805 121.223 0.011 0.000 2.042 14 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 14 L C 2.553 179.429 176.870 0.009 0.000 1.076 14 L CA 2.617 57.462 54.840 0.008 0.000 0.749 14 L CB -2.016 40.047 42.059 0.006 0.000 0.893 14 L HN 0.350 nan 8.230 nan 0.000 0.432 15 A N -1.189 121.640 122.820 0.015 0.000 1.825 15 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 15 A C 2.462 180.063 177.584 0.027 0.000 1.206 15 A CA 2.159 54.208 52.037 0.021 0.000 0.609 15 A CB -0.642 18.373 19.000 0.025 0.000 0.851 15 A HN 0.747 nan 8.150 nan 0.000 0.445 16 M N -0.089 119.529 119.600 0.031 0.000 2.204 16 M HA -0.306 4.173 4.480 -0.000 0.000 0.255 16 M C 2.213 178.533 176.300 0.033 0.000 1.073 16 M CA 2.561 57.884 55.300 0.037 0.000 1.084 16 M CB -0.331 32.288 32.600 0.032 0.000 1.289 16 M HN 0.447 nan 8.290 nan 0.000 0.419 17 A N -0.815 122.017 122.820 0.020 0.000 1.940 17 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 17 A C 2.065 179.648 177.584 -0.001 0.000 1.176 17 A CA 1.873 53.916 52.037 0.011 0.000 0.631 17 A CB -0.920 18.083 19.000 0.006 0.000 0.814 17 A HN 0.689 nan 8.150 nan 0.000 0.446 18 Q N 0.037 119.835 119.800 -0.003 0.000 2.135 18 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 18 Q C 1.960 177.935 176.000 -0.042 0.000 0.981 18 Q CA 1.683 57.472 55.803 -0.024 0.000 0.856 18 Q CB -0.387 28.344 28.738 -0.012 0.000 0.902 18 Q HN 0.788 nan 8.270 nan 0.000 0.425 19 I N 0.434 121.013 120.570 0.016 0.000 2.286 19 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 19 I C 1.558 177.706 176.117 0.053 0.000 1.115 19 I CA 1.323 62.672 61.300 0.082 0.000 1.392 19 I CB -0.268 37.827 38.000 0.158 0.000 1.065 19 I HN 0.075 nan 8.210 nan 0.000 0.418 20 D N 1.272 121.691 120.400 0.031 0.000 2.117 20 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 20 D C 2.436 178.717 176.300 -0.030 0.000 0.982 20 D CA 1.731 55.746 54.000 0.026 0.000 0.828 20 D CB -0.176 40.639 40.800 0.024 0.000 0.967 20 D HN 0.257 nan 8.370 nan 0.000 0.464 21 K N 0.626 120.986 120.400 -0.066 0.000 2.442 21 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 21 K C 1.557 178.054 176.600 -0.173 0.000 1.042 21 K CA 1.046 57.279 56.287 -0.091 0.000 0.958 21 K CB -0.499 31.956 32.500 -0.077 0.000 0.766 21 K HN 0.189 nan 8.250 nan 0.000 0.474 22 N N -1.744 116.765 118.700 -0.317 0.000 2.460 22 N HA 0.153 4.893 4.740 -0.000 0.000 0.193 22 N C 0.042 175.123 175.510 -0.714 0.000 1.080 22 N CA 0.650 53.315 53.050 -0.640 0.000 0.869 22 N CB 0.607 38.444 38.487 -1.083 0.000 1.201 22 N HN 0.415 nan 8.380 nan 0.000 0.457 23 F N 0.280 120.233 119.950 0.006 0.000 2.781 23 F HA 0.458 4.985 4.527 -0.000 0.000 0.322 23 F C 1.229 177.035 175.800 0.010 0.000 1.108 23 F CA -0.275 57.728 58.000 0.006 0.000 1.179 23 F CB 0.656 39.659 39.000 0.004 0.000 1.072 23 F HN -0.053 nan 8.300 nan 0.000 0.545 24 G N 0.837 109.707 108.800 0.117 0.000 2.409 24 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.421 24 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.421 24 G C 0.317 175.257 174.900 0.068 0.000 1.259 24 G CA -0.287 44.863 45.100 0.084 0.000 1.011 24 G HN 0.124 nan 8.290 nan 0.000 0.497 25 K N 0.017 120.450 120.400 0.054 0.000 2.005 25 K HA 0.359 4.679 4.320 -0.000 0.000 0.214 25 K C 2.468 179.096 176.600 0.048 0.000 1.030 25 K CA 1.636 57.949 56.287 0.042 0.000 0.955 25 K CB -1.044 31.474 32.500 0.031 0.000 0.767 25 K HN 1.514 nan 8.250 nan 0.000 0.446 26 G N 0.653 109.477 108.800 0.041 0.000 3.024 26 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.202 26 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.202 26 G C 0.766 175.693 174.900 0.045 0.000 1.195 26 G CA 0.450 45.570 45.100 0.034 0.000 0.924 26 G HN 0.292 nan 8.290 nan 0.000 0.500 27 S N -0.786 114.957 115.700 0.071 0.000 2.359 27 S HA -0.093 4.376 4.470 -0.000 0.000 0.222 27 S C 0.999 175.638 174.600 0.065 0.000 1.038 27 S CA 0.952 59.206 58.200 0.089 0.000 1.051 27 S CB 0.029 63.330 63.200 0.169 0.000 0.944 27 S HN 0.179 nan 8.310 nan 0.000 0.433 28 V N 1.946 121.900 119.914 0.066 0.000 2.380 28 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 28 V C -0.242 175.878 176.094 0.044 0.000 1.015 28 V CA -0.273 62.059 62.300 0.054 0.000 0.834 28 V CB 1.134 32.994 31.823 0.060 0.000 1.009 28 V HN 0.286 nan 8.190 nan 0.000 0.428 29 M N 3.038 122.661 119.600 0.038 0.000 2.492 29 M HA 0.688 5.168 4.480 -0.000 0.000 0.238 29 M C 0.104 176.428 176.300 0.040 0.000 0.928 29 M CA -0.939 54.381 55.300 0.033 0.000 1.392 29 M CB 1.479 34.092 32.600 0.021 0.000 1.317 29 M HN 0.496 nan 8.290 nan 0.000 0.739 30 R N 0.827 121.351 120.500 0.040 0.000 2.745 30 R HA 0.251 4.591 4.340 -0.000 0.000 0.290 30 R C -0.092 176.239 176.300 0.051 0.000 1.260 30 R CA -0.170 55.958 56.100 0.047 0.000 1.045 30 R CB 0.629 30.952 30.300 0.039 0.000 1.257 30 R HN 0.771 nan 8.270 nan 0.000 0.400 31 L N 2.238 123.503 121.223 0.071 0.000 2.502 31 L HA -0.260 4.079 4.340 -0.000 0.000 0.224 31 L C 1.731 178.638 176.870 0.061 0.000 1.131 31 L CA 2.030 56.919 54.840 0.082 0.000 0.789 31 L CB -0.379 41.750 42.059 0.117 0.000 0.907 31 L HN 0.811 nan 8.230 nan 0.000 0.445 32 G N -1.035 107.794 108.800 0.049 0.000 2.559 32 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 32 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 32 G C 0.461 175.382 174.900 0.035 0.000 1.151 32 G CA -0.385 44.740 45.100 0.041 0.000 0.824 32 G HN 0.344 nan 8.290 nan 0.000 0.543 33 E N 0.960 121.179 120.200 0.032 0.000 2.760 33 E HA -0.042 4.308 4.350 -0.000 0.000 0.268 33 E C 0.372 176.988 176.600 0.026 0.000 0.935 33 E CA 0.435 56.851 56.400 0.027 0.000 0.960 33 E CB 0.521 30.237 29.700 0.025 0.000 0.931 33 E HN 0.349 nan 8.360 nan 0.000 0.483 34 E N 1.508 121.722 120.200 0.024 0.000 2.489 34 E HA 0.021 4.371 4.350 -0.000 0.000 0.204 34 E C 0.486 177.097 176.600 0.019 0.000 1.006 34 E CA -0.129 56.285 56.400 0.023 0.000 0.936 34 E CB 0.491 30.206 29.700 0.025 0.000 1.002 34 E HN 0.329 nan 8.360 nan 0.000 0.488 35 V N 1.596 121.521 119.914 0.018 0.000 2.988 35 V HA -0.065 4.054 4.120 -0.000 0.000 0.272 35 V C 0.489 176.591 176.094 0.014 0.000 1.539 35 V CA 1.980 64.289 62.300 0.016 0.000 1.508 35 V CB 0.232 32.065 31.823 0.016 0.000 0.887 35 V HN 0.476 nan 8.190 nan 0.000 0.522 36 R N 3.263 123.770 120.500 0.012 0.000 3.467 36 R HA 0.642 4.982 4.340 -0.000 0.000 0.202 36 R C 0.514 176.819 176.300 0.008 0.000 1.167 36 R CA 0.256 56.361 56.100 0.010 0.000 0.808 36 R CB -0.874 29.432 30.300 0.010 0.000 1.357 36 R HN 0.995 nan 8.270 nan 0.000 0.429 37 Q N 2.190 121.993 119.800 0.006 0.000 2.380 37 Q HA -0.079 4.261 4.340 -0.000 0.000 0.259 37 Q C -1.898 174.103 176.000 0.002 0.000 1.220 37 Q CA 0.874 56.679 55.803 0.004 0.000 0.896 37 Q CB -0.677 28.064 28.738 0.004 0.000 1.006 37 Q HN 0.585 nan 8.270 nan 0.000 0.302 38 P HA 0.221 nan 4.420 nan 0.000 0.266 38 P C 0.498 177.796 177.300 -0.003 0.000 1.567 38 P CA -0.389 62.711 63.100 -0.000 0.000 1.077 38 P CB 0.416 32.117 31.700 0.001 0.000 1.396 39 I N 0.320 120.888 120.570 -0.003 0.000 2.141 39 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 39 I C 1.026 177.139 176.117 -0.008 0.000 1.035 39 I CA 1.334 62.630 61.300 -0.006 0.000 1.302 39 I CB -0.912 37.085 38.000 -0.005 0.000 1.006 39 I HN 0.264 nan 8.210 nan 0.000 0.413 40 S N 1.293 116.988 115.700 -0.008 0.000 2.525 40 S HA 0.346 4.816 4.470 -0.000 0.000 0.285 40 S C -0.209 174.384 174.600 -0.011 0.000 1.283 40 S CA -0.114 58.080 58.200 -0.010 0.000 1.072 40 S CB 1.250 64.445 63.200 -0.008 0.000 0.867 40 S HN 0.275 nan 8.310 nan 0.000 0.492 41 V N 5.733 125.638 119.914 -0.015 0.000 2.859 41 V HA 0.278 4.398 4.120 -0.000 0.000 0.257 41 V C -1.667 174.414 176.094 -0.022 0.000 1.691 41 V CA -0.610 61.680 62.300 -0.018 0.000 0.901 41 V CB 1.021 32.834 31.823 -0.018 0.000 1.246 41 V HN 0.810 nan 8.190 nan 0.000 0.466 42 I N 8.487 129.042 120.570 -0.024 0.000 2.297 42 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 42 I C -2.214 173.883 176.117 -0.035 0.000 1.033 42 I CA -1.895 59.388 61.300 -0.028 0.000 1.253 42 I CB 1.755 39.740 38.000 -0.025 0.000 1.396 42 I HN 0.451 nan 8.210 nan 0.000 0.476 43 P HA -0.028 nan 4.420 nan 0.000 0.266 43 P C 0.793 178.050 177.300 -0.071 0.000 1.195 43 P CA 0.089 63.153 63.100 -0.059 0.000 0.768 43 P CB 0.507 32.169 31.700 -0.063 0.000 0.838 44 T N -0.747 113.749 114.554 -0.098 0.000 3.188 44 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 44 T C 1.225 175.791 174.700 -0.223 0.000 1.077 44 T CA 0.241 62.269 62.100 -0.121 0.000 0.967 44 T CB -1.150 67.643 68.868 -0.125 0.000 1.006 44 T HN 0.669 nan 8.240 nan 0.000 0.552 45 G N 0.542 109.207 108.800 -0.224 0.000 2.198 45 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 45 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 45 G C 0.078 174.699 174.900 -0.464 0.000 1.025 45 G CA 0.240 45.131 45.100 -0.349 0.000 0.769 45 G HN 1.168 nan 8.290 nan 0.000 0.507 46 S N -0.828 114.665 115.700 -0.345 0.000 2.461 46 S HA 0.438 4.907 4.470 -0.000 0.000 0.216 46 S C 1.143 175.630 174.600 -0.189 0.000 1.201 46 S CA 0.194 58.187 58.200 -0.346 0.000 1.171 46 S CB 0.370 63.258 63.200 -0.520 0.000 1.169 46 S HN 0.946 nan 8.310 nan 0.000 0.456 47 I N 4.396 124.875 120.570 -0.153 0.000 2.145 47 I HA -0.127 4.043 4.170 -0.000 0.000 0.244 47 I C 2.388 178.463 176.117 -0.071 0.000 1.075 47 I CA 2.470 63.704 61.300 -0.110 0.000 1.332 47 I CB -0.673 37.256 38.000 -0.118 0.000 1.033 47 I HN 0.752 nan 8.210 nan 0.000 0.410 48 S N 0.032 115.707 115.700 -0.041 0.000 2.392 48 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 48 S C 2.115 176.742 174.600 0.044 0.000 1.041 48 S CA 2.237 60.455 58.200 0.029 0.000 1.100 48 S CB -0.979 62.293 63.200 0.119 0.000 1.029 48 S HN 0.477 nan 8.310 nan 0.000 0.424 49 L N 2.086 123.347 121.223 0.064 0.000 2.013 49 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 49 L C 1.889 178.765 176.870 0.010 0.000 1.073 49 L CA 2.608 57.486 54.840 0.063 0.000 0.753 49 L CB -1.583 40.512 42.059 0.060 0.000 0.890 49 L HN 0.339 nan 8.230 nan 0.000 0.432 50 D N -0.820 119.562 120.400 -0.030 0.000 2.170 50 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 50 D C 2.273 178.562 176.300 -0.019 0.000 1.004 50 D CA 2.248 56.226 54.000 -0.036 0.000 0.860 50 D CB -0.184 40.581 40.800 -0.060 0.000 0.931 50 D HN 0.469 nan 8.370 nan 0.000 0.448 51 V N -2.176 117.732 119.914 -0.011 0.000 2.535 51 V HA 0.111 4.231 4.120 -0.000 0.000 0.246 51 V C 2.111 178.215 176.094 0.017 0.000 1.045 51 V CA 1.242 63.542 62.300 0.001 0.000 1.058 51 V CB -0.730 31.095 31.823 0.003 0.000 0.689 51 V HN 0.134 nan 8.190 nan 0.000 0.461 52 A N 0.677 123.513 122.820 0.026 0.000 2.070 52 A HA 0.025 4.344 4.320 -0.000 0.000 0.220 52 A C 2.166 179.762 177.584 0.020 0.000 1.159 52 A CA 2.023 54.080 52.037 0.034 0.000 0.656 52 A CB -0.690 18.339 19.000 0.048 0.000 0.800 52 A HN 0.626 nan 8.150 nan 0.000 0.453 53 L N -2.095 119.134 121.223 0.010 0.000 2.341 53 L HA 0.157 4.497 4.340 -0.000 0.000 0.214 53 L C 2.156 179.024 176.870 -0.004 0.000 1.115 53 L CA 0.670 55.510 54.840 -0.001 0.000 0.820 53 L CB -0.288 41.768 42.059 -0.005 0.000 0.944 53 L HN 0.574 nan 8.230 nan 0.000 0.452 54 G N 1.450 110.251 108.800 0.002 0.000 2.812 54 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 54 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 54 G C 0.904 175.805 174.900 0.001 0.000 1.275 54 G CA 0.430 45.532 45.100 0.004 0.000 0.769 54 G HN 0.437 nan 8.290 nan 0.000 0.527 55 I N -0.384 120.183 120.570 -0.004 0.000 3.812 55 I HA 0.562 4.732 4.170 -0.000 0.000 0.320 55 I C 1.396 177.506 176.117 -0.012 0.000 1.276 55 I CA 0.689 61.986 61.300 -0.006 0.000 1.164 55 I CB -0.120 37.877 38.000 -0.006 0.000 1.009 55 I HN 1.618 nan 8.210 nan 0.000 0.431 56 G N 1.076 109.867 108.800 -0.015 0.000 2.326 56 G HA2 0.167 4.127 3.960 -0.000 0.000 0.286 56 G HA3 0.167 4.127 3.960 -0.000 0.000 0.286 56 G C 0.319 175.201 174.900 -0.030 0.000 1.096 56 G CA -0.027 45.058 45.100 -0.025 0.000 1.003 56 G HN 1.532 nan 8.290 nan 0.000 0.503 57 G N -1.484 107.298 108.800 -0.029 0.000 2.355 57 G HA2 0.341 4.301 3.960 -0.000 0.000 0.619 57 G HA3 0.341 4.301 3.960 -0.000 0.000 0.619 57 G C -0.293 174.594 174.900 -0.023 0.000 1.337 57 G CA -0.518 44.562 45.100 -0.032 0.000 0.993 57 G HN 1.206 nan 8.290 nan 0.000 0.599 58 L N 2.062 123.271 121.223 -0.023 0.000 2.410 58 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 58 L C -1.359 175.502 176.870 -0.016 0.000 1.144 58 L CA -1.504 53.326 54.840 -0.017 0.000 0.863 58 L CB 0.669 42.717 42.059 -0.018 0.000 1.140 58 L HN 0.420 nan 8.230 nan 0.000 0.463 59 P HA 0.069 nan 4.420 nan 0.000 0.268 59 P C -0.920 176.373 177.300 -0.012 0.000 1.205 59 P CA -0.157 62.938 63.100 -0.008 0.000 0.771 59 P CB 0.644 32.343 31.700 -0.001 0.000 0.858 60 R N 1.366 121.859 120.500 -0.012 0.000 2.297 60 R HA 0.513 4.853 4.340 -0.000 0.000 0.308 60 R C 1.192 177.485 176.300 -0.012 0.000 1.029 60 R CA 0.255 56.345 56.100 -0.016 0.000 0.929 60 R CB 0.509 30.799 30.300 -0.017 0.000 1.046 60 R HN 0.832 nan 8.270 nan 0.000 0.461 61 G N 1.834 110.623 108.800 -0.018 0.000 2.144 61 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 61 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 61 G C -0.110 174.788 174.900 -0.004 0.000 0.988 61 G CA -0.498 44.594 45.100 -0.013 0.000 0.659 61 G HN 0.407 nan 8.290 nan 0.000 0.522 62 R N -0.285 120.212 120.500 -0.006 0.000 2.778 62 R HA 0.688 5.028 4.340 -0.000 0.000 0.277 62 R C -0.104 176.196 176.300 -0.001 0.000 0.977 62 R CA -0.550 55.558 56.100 0.013 0.000 0.950 62 R CB 2.007 32.320 30.300 0.020 0.000 1.165 62 R HN 0.554 nan 8.270 nan 0.000 0.474 63 V N 3.608 123.542 119.914 0.033 0.000 2.546 63 V HA 0.498 4.617 4.120 -0.000 0.000 0.284 63 V C -0.138 175.997 176.094 0.067 0.000 1.050 63 V CA -0.274 62.042 62.300 0.027 0.000 0.981 63 V CB 0.656 32.554 31.823 0.124 0.000 0.990 63 V HN 0.570 nan 8.190 nan 0.000 0.474 64 I N 5.299 125.887 120.570 0.030 0.000 2.689 64 I HA 0.575 4.745 4.170 -0.000 0.000 0.299 64 I C -0.526 175.683 176.117 0.153 0.000 1.059 64 I CA -0.623 60.721 61.300 0.073 0.000 1.055 64 I CB 2.156 40.167 38.000 0.017 0.000 1.243 64 I HN 0.747 nan 8.210 nan 0.000 0.425 65 E N 6.482 126.788 120.200 0.178 0.000 2.224 65 E HA 0.553 4.903 4.350 -0.000 0.000 0.265 65 E C -1.679 175.035 176.600 0.189 0.000 0.878 65 E CA -0.571 55.966 56.400 0.228 0.000 0.759 65 E CB 1.776 31.619 29.700 0.238 0.000 1.164 65 E HN 0.511 nan 8.360 nan 0.000 0.414 66 I N 5.757 126.428 120.570 0.168 0.000 2.382 66 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 66 I C -0.785 175.419 176.117 0.144 0.000 1.007 66 I CA -1.038 60.321 61.300 0.098 0.000 1.142 66 I CB 0.445 38.486 38.000 0.069 0.000 1.289 66 I HN 0.486 nan 8.210 nan 0.000 0.453 67 Y N 4.270 124.601 120.300 0.052 0.000 2.587 67 Y HA 1.012 5.562 4.550 -0.000 0.000 0.337 67 Y C 0.093 176.015 175.900 0.036 0.000 1.065 67 Y CA -1.032 57.092 58.100 0.039 0.000 1.126 67 Y CB 1.949 40.423 38.460 0.022 0.000 1.279 67 Y HN 0.705 nan 8.280 nan 0.000 0.489 68 G N 0.693 109.621 108.800 0.213 0.000 2.337 68 G HA2 0.336 4.296 3.960 -0.000 0.000 0.298 68 G HA3 0.336 4.296 3.960 -0.000 0.000 0.298 68 G C -3.487 171.469 174.900 0.094 0.000 1.335 68 G CA -1.355 43.812 45.100 0.112 0.000 0.875 68 G HN 0.540 nan 8.290 nan 0.000 0.579 69 P HA 0.216 nan 4.420 nan 0.000 0.269 69 P C 0.019 177.345 177.300 0.043 0.000 1.217 69 P CA 0.004 63.133 63.100 0.047 0.000 0.783 69 P CB 0.474 32.193 31.700 0.032 0.000 0.898 70 E N 0.580 120.802 120.200 0.037 0.000 2.398 70 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 70 E C 0.189 176.808 176.600 0.032 0.000 1.046 70 E CA 0.368 56.789 56.400 0.036 0.000 0.908 70 E CB 0.022 29.739 29.700 0.029 0.000 0.963 70 E HN 0.379 nan 8.360 nan 0.000 0.431 71 S N 0.342 116.065 115.700 0.037 0.000 3.635 71 S HA -0.202 4.268 4.470 -0.000 0.000 0.328 71 S C 1.045 175.667 174.600 0.038 0.000 1.135 71 S CA 0.867 59.087 58.200 0.033 0.000 0.942 71 S CB -1.575 61.635 63.200 0.016 0.000 0.930 71 S HN 0.708 nan 8.310 nan 0.000 0.512 72 S N -0.314 115.413 115.700 0.045 0.000 2.427 72 S HA 0.496 4.966 4.470 -0.000 0.000 0.224 72 S C 1.656 176.300 174.600 0.074 0.000 1.047 72 S CA 0.948 59.171 58.200 0.038 0.000 0.953 72 S CB 0.537 63.748 63.200 0.019 0.000 0.824 72 S HN 1.638 nan 8.310 nan 0.000 0.502 73 G N 0.674 109.537 108.800 0.105 0.000 3.468 73 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.219 73 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.219 73 G C 0.761 175.761 174.900 0.166 0.000 0.968 73 G CA 0.169 45.369 45.100 0.166 0.000 0.851 73 G HN 0.295 nan 8.290 nan 0.000 0.524 74 K N 0.970 121.445 120.400 0.126 0.000 2.081 74 K HA -0.282 4.038 4.320 -0.000 0.000 0.222 74 K C 2.811 179.485 176.600 0.124 0.000 1.055 74 K CA 3.283 59.637 56.287 0.112 0.000 0.954 74 K CB -0.665 31.890 32.500 0.092 0.000 0.732 74 K HN 0.615 nan 8.250 nan 0.000 0.458 75 T N -2.763 111.876 114.554 0.141 0.000 2.821 75 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 75 T C 2.018 176.807 174.700 0.148 0.000 1.046 75 T CA 1.717 63.914 62.100 0.162 0.000 1.139 75 T CB -0.669 68.321 68.868 0.204 0.000 0.871 75 T HN 0.124 nan 8.240 nan 0.000 0.454 76 T N 1.659 116.313 114.554 0.167 0.000 2.759 76 T HA -0.071 4.278 4.350 -0.000 0.000 0.269 76 T C 2.004 176.777 174.700 0.121 0.000 1.042 76 T CA 1.289 63.471 62.100 0.136 0.000 1.140 76 T CB -0.596 68.409 68.868 0.228 0.000 0.864 76 T HN 0.270 nan 8.240 nan 0.000 0.455 77 V N 1.440 121.430 119.914 0.128 0.000 2.229 77 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 77 V C 2.857 178.997 176.094 0.078 0.000 1.042 77 V CA 1.737 64.087 62.300 0.083 0.000 1.000 77 V CB -1.280 30.582 31.823 0.066 0.000 0.637 77 V HN 0.515 nan 8.190 nan 0.000 0.446 78 A N -0.318 122.548 122.820 0.076 0.000 1.927 78 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 78 A C 2.207 179.831 177.584 0.067 0.000 1.185 78 A CA 2.259 54.337 52.037 0.068 0.000 0.639 78 A CB -0.716 18.335 19.000 0.085 0.000 0.820 78 A HN 0.523 nan 8.150 nan 0.000 0.451 79 L N -1.922 119.331 121.223 0.051 0.000 2.141 79 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 79 L C 2.632 179.446 176.870 -0.094 0.000 1.094 79 L CA 1.035 55.856 54.840 -0.031 0.000 0.763 79 L CB -0.626 41.354 42.059 -0.132 0.000 0.908 79 L HN 0.496 nan 8.230 nan 0.000 0.437 80 H N -0.250 118.769 119.070 -0.085 0.000 2.363 80 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 80 H C 2.241 177.521 175.328 -0.081 0.000 1.074 80 H CA 1.344 57.328 56.048 -0.107 0.000 1.354 80 H CB 0.158 29.839 29.762 -0.135 0.000 1.397 80 H HN 0.309 nan 8.280 nan 0.000 0.516 81 A N 0.708 123.571 122.820 0.071 0.000 1.873 81 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 81 A C 2.821 180.410 177.584 0.008 0.000 1.193 81 A CA 1.971 54.020 52.037 0.020 0.000 0.629 81 A CB -1.029 17.976 19.000 0.009 0.000 0.826 81 A HN 0.198 nan 8.150 nan 0.000 0.447 82 V N -0.050 119.871 119.914 0.011 0.000 2.215 82 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 82 V C 3.063 179.150 176.094 -0.012 0.000 1.054 82 V CA 2.476 64.780 62.300 0.005 0.000 1.012 82 V CB -1.609 30.222 31.823 0.015 0.000 0.639 82 V HN 0.683 nan 8.190 nan 0.000 0.448 83 A N -0.037 122.765 122.820 -0.029 0.000 1.940 83 A HA -0.369 3.951 4.320 -0.000 0.000 0.221 83 A C 2.014 179.587 177.584 -0.019 0.000 1.190 83 A CA 2.811 54.826 52.037 -0.037 0.000 0.647 83 A CB -1.058 17.905 19.000 -0.062 0.000 0.821 83 A HN 0.776 nan 8.150 nan 0.000 0.457 84 N N -0.338 118.358 118.700 -0.007 0.000 2.048 84 N HA -0.011 4.729 4.740 -0.000 0.000 0.193 84 N C 2.021 177.521 175.510 -0.018 0.000 1.061 84 N CA 0.976 54.018 53.050 -0.013 0.000 0.849 84 N CB -0.337 38.140 38.487 -0.016 0.000 1.044 84 N HN 0.448 nan 8.380 nan 0.000 0.429 85 A N 0.959 123.770 122.820 -0.016 0.000 2.148 85 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 85 A C 2.033 179.607 177.584 -0.017 0.000 1.161 85 A CA 1.531 53.558 52.037 -0.017 0.000 0.662 85 A CB -0.556 18.434 19.000 -0.017 0.000 0.799 85 A HN 0.444 nan 8.150 nan 0.000 0.466 86 Q N -1.300 118.490 119.800 -0.017 0.000 2.165 86 Q HA 0.202 4.541 4.340 -0.000 0.000 0.197 86 Q C 1.877 177.865 176.000 -0.020 0.000 0.952 86 Q CA 0.713 56.505 55.803 -0.018 0.000 0.848 86 Q CB -0.152 28.574 28.738 -0.020 0.000 0.931 86 Q HN 0.576 nan 8.270 nan 0.000 0.470 87 A N -0.086 122.721 122.820 -0.022 0.000 2.263 87 A HA 0.241 4.561 4.320 -0.000 0.000 0.205 87 A C 1.007 178.578 177.584 -0.021 0.000 1.226 87 A CA 0.899 52.922 52.037 -0.023 0.000 0.810 87 A CB -0.264 18.721 19.000 -0.024 0.000 0.784 87 A HN 0.334 nan 8.150 nan 0.000 0.486 88 A N -1.350 121.458 122.820 -0.019 0.000 2.812 88 A HA 0.509 4.829 4.320 -0.000 0.000 0.294 88 A C 1.203 178.777 177.584 -0.016 0.000 1.014 88 A CA 0.437 52.463 52.037 -0.018 0.000 1.024 88 A CB -0.919 18.070 19.000 -0.018 0.000 1.162 88 A HN 1.711 nan 8.150 nan 0.000 0.511 89 G N -0.427 108.363 108.800 -0.016 0.000 2.249 89 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.273 89 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.273 89 G C 0.632 175.524 174.900 -0.013 0.000 1.036 89 G CA 0.450 45.542 45.100 -0.014 0.000 0.824 89 G HN 1.529 nan 8.290 nan 0.000 0.504 90 G N -0.932 107.860 108.800 -0.014 0.000 2.425 90 G HA2 0.657 4.617 3.960 -0.000 0.000 0.302 90 G HA3 0.657 4.617 3.960 -0.000 0.000 0.302 90 G C -0.161 174.732 174.900 -0.012 0.000 1.159 90 G CA -0.985 44.107 45.100 -0.014 0.000 0.865 90 G HN 0.637 nan 8.290 nan 0.000 0.515 91 I N 1.517 122.080 120.570 -0.010 0.000 2.411 91 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 91 I C 0.471 176.586 176.117 -0.004 0.000 1.012 91 I CA -0.662 60.634 61.300 -0.007 0.000 1.119 91 I CB 1.719 39.715 38.000 -0.006 0.000 1.261 91 I HN 0.548 nan 8.210 nan 0.000 0.448 92 A N 5.129 127.951 122.820 0.004 0.000 2.281 92 A HA 0.956 5.276 4.320 -0.000 0.000 0.329 92 A C -0.419 177.185 177.584 0.032 0.000 1.122 92 A CA -0.524 51.522 52.037 0.015 0.000 0.850 92 A CB 1.393 20.410 19.000 0.027 0.000 1.207 92 A HN 0.803 nan 8.150 nan 0.000 0.495 93 A N 0.261 123.106 122.820 0.041 0.000 2.402 93 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 93 A C -1.429 176.214 177.584 0.098 0.000 1.051 93 A CA -0.285 51.790 52.037 0.062 0.000 0.716 93 A CB 0.620 19.633 19.000 0.022 0.000 1.223 93 A HN 1.189 nan 8.150 nan 0.000 0.425 94 F N 3.845 123.790 119.950 -0.009 0.000 2.293 94 F HA 0.551 5.078 4.527 -0.000 0.000 0.370 94 F C -0.571 175.240 175.800 0.018 0.000 1.090 94 F CA -1.089 56.912 58.000 0.002 0.000 1.133 94 F CB 0.646 39.648 39.000 0.004 0.000 1.360 94 F HN 0.405 nan 8.300 nan 0.000 0.489 95 I N 4.794 125.327 120.570 -0.062 0.000 2.357 95 I HA 0.037 4.206 4.170 -0.000 0.000 0.300 95 I C -0.101 176.016 176.117 0.000 0.000 1.159 95 I CA 0.055 61.359 61.300 0.007 0.000 1.339 95 I CB -0.282 37.705 38.000 -0.023 0.000 1.458 95 I HN 0.413 nan 8.210 nan 0.000 0.577 96 D N 5.307 125.850 120.400 0.238 0.000 2.339 96 D HA 0.455 5.095 4.640 -0.000 0.000 0.241 96 D C 0.538 176.976 176.300 0.231 0.000 1.183 96 D CA -0.229 53.969 54.000 0.331 0.000 0.859 96 D CB 1.045 42.165 40.800 0.533 0.000 1.067 96 D HN 0.534 nan 8.370 nan 0.000 0.484 97 A N 4.036 126.928 122.820 0.121 0.000 2.594 97 A HA 0.199 4.518 4.320 -0.000 0.000 0.287 97 A C 0.911 178.404 177.584 -0.150 0.000 1.227 97 A CA -0.359 51.695 52.037 0.028 0.000 0.952 97 A CB 0.219 19.227 19.000 0.012 0.000 1.161 97 A HN 0.617 nan 8.150 nan 0.000 0.524 98 E N -0.652 119.485 120.200 -0.106 0.000 2.571 98 E HA 0.084 4.434 4.350 -0.000 0.000 0.222 98 E C -0.761 175.752 176.600 -0.144 0.000 0.904 98 E CA -0.132 56.158 56.400 -0.184 0.000 1.157 98 E CB -0.002 29.692 29.700 -0.010 0.000 1.158 98 E HN 0.824 nan 8.360 nan 0.000 0.540 99 H N -0.366 118.760 119.070 0.092 0.000 2.692 99 H HA -0.204 4.352 4.556 -0.000 0.000 0.316 99 H C 0.744 176.103 175.328 0.052 0.000 1.176 99 H CA 0.058 56.145 56.048 0.064 0.000 1.142 99 H CB -1.268 28.520 29.762 0.044 0.000 1.475 99 H HN 0.255 nan 8.280 nan 0.000 0.423 100 A N 0.392 123.309 122.820 0.161 0.000 2.138 100 A HA 0.251 4.571 4.320 -0.000 0.000 0.203 100 A C 1.018 178.642 177.584 0.067 0.000 1.286 100 A CA -0.278 51.820 52.037 0.102 0.000 0.929 100 A CB 0.563 19.622 19.000 0.098 0.000 0.975 100 A HN 0.340 nan 8.150 nan 0.000 0.480 101 L N 1.389 122.641 121.223 0.048 0.000 2.605 101 L HA -0.039 4.301 4.340 -0.000 0.000 0.296 101 L C -0.700 176.142 176.870 -0.046 0.000 1.255 101 L CA 0.495 55.295 54.840 -0.067 0.000 0.879 101 L CB 0.350 42.224 42.059 -0.308 0.000 1.124 101 L HN 0.326 nan 8.230 nan 0.000 0.507 102 D N 5.596 125.981 120.400 -0.025 0.000 2.440 102 D HA 0.339 4.978 4.640 -0.000 0.000 0.252 102 D C -1.948 174.352 176.300 -0.000 0.000 1.180 102 D CA -1.993 52.010 54.000 0.005 0.000 0.894 102 D CB 1.811 42.637 40.800 0.043 0.000 1.111 102 D HN 0.146 nan 8.370 nan 0.000 0.544 103 P HA -0.079 nan 4.420 nan 0.000 0.219 103 P C 0.961 178.244 177.300 -0.028 0.000 1.146 103 P CA 0.794 63.858 63.100 -0.059 0.000 0.808 103 P CB 0.446 32.108 31.700 -0.063 0.000 0.779 104 E N -2.222 117.982 120.200 0.007 0.000 2.208 104 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 104 E C 1.667 178.309 176.600 0.071 0.000 0.988 104 E CA 0.626 57.039 56.400 0.022 0.000 0.828 104 E CB -0.277 29.436 29.700 0.022 0.000 0.763 104 E HN 0.262 nan 8.360 nan 0.000 0.478 105 Y N 0.387 120.648 120.300 -0.065 0.000 2.269 105 Y HA 0.076 4.626 4.550 -0.000 0.000 0.294 105 Y C 1.953 177.797 175.900 -0.092 0.000 1.120 105 Y CA 1.019 59.079 58.100 -0.067 0.000 1.159 105 Y CB -0.571 37.854 38.460 -0.057 0.000 1.024 105 Y HN -0.014 nan 8.280 nan 0.000 0.532 106 A N 1.017 123.754 122.820 -0.139 0.000 1.908 106 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 106 A C 2.384 179.834 177.584 -0.223 0.000 1.181 106 A CA 3.079 54.961 52.037 -0.259 0.000 0.627 106 A CB -1.358 17.532 19.000 -0.183 0.000 0.818 106 A HN 0.470 nan 8.150 nan 0.000 0.445 107 K N 0.187 120.507 120.400 -0.135 0.000 2.009 107 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 107 K C 2.034 178.562 176.600 -0.120 0.000 1.049 107 K CA 2.022 58.245 56.287 -0.107 0.000 0.929 107 K CB -0.834 31.627 32.500 -0.065 0.000 0.714 107 K HN 0.602 nan 8.250 nan 0.000 0.440 108 K N -0.186 120.148 120.400 -0.109 0.000 2.360 108 K HA 0.042 4.361 4.320 -0.000 0.000 0.201 108 K C 1.876 178.373 176.600 -0.172 0.000 1.046 108 K CA 1.106 57.335 56.287 -0.098 0.000 0.940 108 K CB -0.244 32.236 32.500 -0.033 0.000 0.748 108 K HN 0.353 nan 8.250 nan 0.000 0.465 109 L N -0.806 120.238 121.223 -0.298 0.000 2.591 109 L HA 0.065 4.405 4.340 -0.000 0.000 0.228 109 L C 1.088 177.786 176.870 -0.287 0.000 1.133 109 L CA 0.388 54.972 54.840 -0.427 0.000 0.880 109 L CB 0.293 41.928 42.059 -0.705 0.000 1.033 109 L HN 0.416 nan 8.230 nan 0.000 0.450 110 G N -0.219 108.473 108.800 -0.181 0.000 2.163 110 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.213 110 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.213 110 G C 0.157 174.995 174.900 -0.104 0.000 0.991 110 G CA -0.081 44.951 45.100 -0.113 0.000 0.653 110 G HN 0.056 nan 8.290 nan 0.000 0.518 111 V N 0.970 120.805 119.914 -0.131 0.000 2.732 111 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 111 V C 0.391 176.437 176.094 -0.080 0.000 1.060 111 V CA -0.482 61.756 62.300 -0.105 0.000 1.038 111 V CB 1.812 33.558 31.823 -0.128 0.000 1.003 111 V HN 0.292 nan 8.190 nan 0.000 0.481 112 D N 2.601 122.966 120.400 -0.060 0.000 2.428 112 D HA 0.156 4.795 4.640 -0.000 0.000 0.221 112 D C 1.179 177.449 176.300 -0.049 0.000 1.123 112 D CA 0.248 54.219 54.000 -0.048 0.000 0.869 112 D CB 1.723 42.502 40.800 -0.036 0.000 1.032 112 D HN 0.820 nan 8.370 nan 0.000 0.506 113 T N 0.913 115.433 114.554 -0.056 0.000 2.668 113 T HA -0.162 4.188 4.350 -0.000 0.000 0.258 113 T C 1.288 175.962 174.700 -0.043 0.000 1.051 113 T CA 0.856 62.920 62.100 -0.059 0.000 1.155 113 T CB -0.138 68.691 68.868 -0.065 0.000 0.864 113 T HN 0.225 nan 8.240 nan 0.000 0.413 114 D N 2.222 122.600 120.400 -0.036 0.000 2.263 114 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 114 D C 2.154 178.441 176.300 -0.022 0.000 1.013 114 D CA 2.084 56.067 54.000 -0.028 0.000 0.892 114 D CB -0.466 40.319 40.800 -0.025 0.000 0.909 114 D HN 0.713 nan 8.370 nan 0.000 0.449 115 S N -0.685 115.002 115.700 -0.022 0.000 2.572 115 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 115 S C 0.633 175.227 174.600 -0.011 0.000 0.963 115 S CA -0.582 57.609 58.200 -0.016 0.000 0.939 115 S CB 0.317 63.508 63.200 -0.016 0.000 0.804 115 S HN 0.109 nan 8.310 nan 0.000 0.480 116 L N 2.989 124.203 121.223 -0.015 0.000 2.276 116 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 116 L C -0.592 176.284 176.870 0.010 0.000 1.061 116 L CA -0.532 54.306 54.840 -0.004 0.000 0.807 116 L CB 1.135 43.180 42.059 -0.023 0.000 1.177 116 L HN 0.320 nan 8.230 nan 0.000 0.429 117 L N 5.788 127.030 121.223 0.031 0.000 2.380 117 L HA 0.324 4.663 4.340 -0.000 0.000 0.273 117 L C -0.357 176.558 176.870 0.077 0.000 1.138 117 L CA -0.405 54.460 54.840 0.041 0.000 0.832 117 L CB 1.408 43.490 42.059 0.038 0.000 1.124 117 L HN 0.348 nan 8.230 nan 0.000 0.454 118 V N 2.430 122.385 119.914 0.068 0.000 2.488 118 V HA 0.220 4.340 4.120 -0.000 0.000 0.293 118 V C -0.155 175.994 176.094 0.092 0.000 1.027 118 V CA -0.345 62.018 62.300 0.104 0.000 0.862 118 V CB 1.773 33.628 31.823 0.054 0.000 1.008 118 V HN 0.816 nan 8.190 nan 0.000 0.428 119 S N 3.915 119.685 115.700 0.116 0.000 2.509 119 S HA 0.561 5.030 4.470 -0.000 0.000 0.297 119 S C -0.381 174.286 174.600 0.113 0.000 1.118 119 S CA -0.472 57.780 58.200 0.087 0.000 1.074 119 S CB 1.465 64.706 63.200 0.068 0.000 1.038 119 S HN 0.761 nan 8.310 nan 0.000 0.498 120 Q N 3.422 123.276 119.800 0.091 0.000 2.943 120 Q HA 0.289 4.629 4.340 -0.000 0.000 0.327 120 Q C -2.388 173.675 176.000 0.106 0.000 0.937 120 Q CA -1.658 54.217 55.803 0.120 0.000 0.914 120 Q CB 1.036 29.818 28.738 0.073 0.000 1.339 120 Q HN 0.512 nan 8.270 nan 0.000 0.417 121 P HA -0.127 nan 4.420 nan 0.000 0.272 121 P C 0.015 177.365 177.300 0.083 0.000 1.225 121 P CA 0.381 63.524 63.100 0.073 0.000 0.800 121 P CB 0.868 32.605 31.700 0.061 0.000 0.894 122 D N -1.962 118.474 120.400 0.060 0.000 2.766 122 D HA 0.019 4.659 4.640 -0.000 0.000 0.284 122 D C 0.537 176.863 176.300 0.043 0.000 1.050 122 D CA 0.937 54.972 54.000 0.058 0.000 0.945 122 D CB -0.271 40.555 40.800 0.043 0.000 1.272 122 D HN 0.479 nan 8.370 nan 0.000 0.482 123 T N -1.995 112.579 114.554 0.032 0.000 2.925 123 T HA 0.523 4.872 4.350 -0.000 0.000 0.285 123 T C 1.389 176.100 174.700 0.020 0.000 1.021 123 T CA -0.304 61.809 62.100 0.022 0.000 1.042 123 T CB 2.105 70.983 68.868 0.017 0.000 1.037 123 T HN -0.020 nan 8.240 nan 0.000 0.481 124 G N 1.027 109.834 108.800 0.011 0.000 2.440 124 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 124 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 124 G C 1.315 176.220 174.900 0.009 0.000 1.154 124 G CA 0.701 45.805 45.100 0.006 0.000 0.767 124 G HN 0.881 nan 8.290 nan 0.000 0.552 125 E N 0.503 120.708 120.200 0.007 0.000 2.070 125 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 125 E C 2.299 178.907 176.600 0.013 0.000 1.004 125 E CA 1.302 57.707 56.400 0.008 0.000 0.805 125 E CB -0.591 29.113 29.700 0.006 0.000 0.744 125 E HN 0.642 nan 8.360 nan 0.000 0.451 126 Q N 0.825 120.635 119.800 0.017 0.000 2.002 126 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 126 Q C 2.337 178.351 176.000 0.024 0.000 0.988 126 Q CA 1.896 57.711 55.803 0.020 0.000 0.843 126 Q CB -0.236 28.516 28.738 0.024 0.000 0.908 126 Q HN 0.311 nan 8.270 nan 0.000 0.420 127 A N 0.536 123.374 122.820 0.030 0.000 1.903 127 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 127 A C 2.003 179.609 177.584 0.037 0.000 1.191 127 A CA 1.806 53.865 52.037 0.036 0.000 0.638 127 A CB -0.876 18.148 19.000 0.040 0.000 0.823 127 A HN 0.455 nan 8.150 nan 0.000 0.451 128 L N -1.011 120.233 121.223 0.035 0.000 2.376 128 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 128 L C 2.466 179.351 176.870 0.025 0.000 1.133 128 L CA 0.884 55.748 54.840 0.040 0.000 0.816 128 L CB -0.190 41.887 42.059 0.030 0.000 0.933 128 L HN 0.267 nan 8.230 nan 0.000 0.449 129 E N 0.065 120.275 120.200 0.018 0.000 2.060 129 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 129 E C 2.318 178.925 176.600 0.012 0.000 0.974 129 E CA 0.934 57.341 56.400 0.012 0.000 0.808 129 E CB -0.013 29.693 29.700 0.010 0.000 0.768 129 E HN 0.417 nan 8.360 nan 0.000 0.453 130 I N 1.091 121.671 120.570 0.015 0.000 2.208 130 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 130 I C 2.397 178.520 176.117 0.010 0.000 1.097 130 I CA 1.220 62.529 61.300 0.015 0.000 1.363 130 I CB -0.299 37.714 38.000 0.021 0.000 1.051 130 I HN -0.001 nan 8.210 nan 0.000 0.413 131 A N 0.117 122.945 122.820 0.013 0.000 1.898 131 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 131 A C 2.158 179.738 177.584 -0.005 0.000 1.181 131 A CA 1.960 53.998 52.037 0.002 0.000 0.620 131 A CB -0.681 18.326 19.000 0.013 0.000 0.819 131 A HN 0.487 nan 8.150 nan 0.000 0.442 132 D N 0.464 120.866 120.400 0.002 0.000 2.095 132 D HA -0.227 4.413 4.640 -0.000 0.000 0.192 132 D C 2.193 178.488 176.300 -0.007 0.000 0.990 132 D CA 2.388 56.386 54.000 -0.004 0.000 0.836 132 D CB -0.271 40.529 40.800 -0.001 0.000 0.979 132 D HN 0.560 nan 8.370 nan 0.000 0.447 133 M N -0.150 119.449 119.600 -0.003 0.000 2.149 133 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 133 M C 2.376 178.673 176.300 -0.005 0.000 1.064 133 M CA 1.288 56.586 55.300 -0.003 0.000 1.102 133 M CB -0.566 32.034 32.600 0.000 0.000 1.369 133 M HN 0.010 nan 8.290 nan 0.000 0.408 134 L N 0.562 121.783 121.223 -0.004 0.000 2.265 134 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 134 L C 2.291 179.153 176.870 -0.013 0.000 1.117 134 L CA 1.100 55.936 54.840 -0.006 0.000 0.782 134 L CB -0.280 41.777 42.059 -0.003 0.000 0.914 134 L HN 0.327 nan 8.230 nan 0.000 0.441 135 V N -1.261 118.642 119.914 -0.018 0.000 3.354 135 V HA -0.040 4.079 4.120 -0.000 0.000 0.258 135 V C 2.411 178.493 176.094 -0.019 0.000 1.159 135 V CA 0.766 63.051 62.300 -0.025 0.000 1.125 135 V CB -0.341 31.461 31.823 -0.036 0.000 0.774 135 V HN 0.449 nan 8.190 nan 0.000 0.464 136 R N 0.564 121.056 120.500 -0.014 0.000 2.193 136 R HA -0.031 4.308 4.340 -0.000 0.000 0.213 136 R C 2.272 178.566 176.300 -0.009 0.000 1.055 136 R CA 1.229 57.322 56.100 -0.011 0.000 0.995 136 R CB -0.293 30.002 30.300 -0.008 0.000 0.893 136 R HN 0.693 nan 8.270 nan 0.000 0.459 137 S N 0.046 115.741 115.700 -0.009 0.000 2.595 137 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 137 S C 1.520 176.115 174.600 -0.008 0.000 0.974 137 S CA 0.536 58.732 58.200 -0.007 0.000 0.942 137 S CB -0.207 62.989 63.200 -0.006 0.000 0.766 137 S HN 0.473 nan 8.310 nan 0.000 0.536 138 G N 0.709 109.502 108.800 -0.011 0.000 2.337 138 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.290 138 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.290 138 G C 0.717 175.610 174.900 -0.011 0.000 1.003 138 G CA 0.384 45.477 45.100 -0.011 0.000 0.825 138 G HN 1.274 nan 8.290 nan 0.000 0.509 139 A N -1.584 121.229 122.820 -0.011 0.000 2.197 139 A HA 0.693 5.013 4.320 -0.000 0.000 0.210 139 A C 0.843 178.420 177.584 -0.011 0.000 1.180 139 A CA 0.467 52.498 52.037 -0.010 0.000 0.846 139 A CB 0.380 19.376 19.000 -0.008 0.000 0.884 139 A HN 0.438 nan 8.150 nan 0.000 0.487 140 L N 0.278 121.492 121.223 -0.015 0.000 2.357 140 L HA 0.422 4.761 4.340 -0.000 0.000 0.273 140 L C 0.433 177.290 176.870 -0.021 0.000 1.080 140 L CA 0.205 55.034 54.840 -0.017 0.000 0.803 140 L CB 1.202 43.249 42.059 -0.021 0.000 1.174 140 L HN 0.189 nan 8.230 nan 0.000 0.443 141 D N 0.831 121.218 120.400 -0.021 0.000 2.355 141 D HA 0.228 4.868 4.640 -0.000 0.000 0.233 141 D C 0.186 176.466 176.300 -0.033 0.000 0.997 141 D CA 0.854 54.840 54.000 -0.024 0.000 0.920 141 D CB 0.471 41.260 40.800 -0.020 0.000 1.063 141 D HN 0.350 nan 8.370 nan 0.000 0.465 142 I N 0.316 120.867 120.570 -0.033 0.000 2.846 142 I HA 0.469 4.639 4.170 -0.000 0.000 0.307 142 I C -1.601 174.484 176.117 -0.052 0.000 1.053 142 I CA -0.952 60.321 61.300 -0.046 0.000 1.050 142 I CB 2.321 40.301 38.000 -0.034 0.000 1.239 142 I HN -0.112 nan 8.210 nan 0.000 0.439 143 I N 6.870 127.385 120.570 -0.091 0.000 2.644 143 I HA 0.454 4.623 4.170 -0.000 0.000 0.291 143 I C -2.073 173.934 176.117 -0.184 0.000 1.180 143 I CA -0.517 60.717 61.300 -0.109 0.000 1.040 143 I CB 1.987 39.916 38.000 -0.117 0.000 1.255 143 I HN 0.360 nan 8.210 nan 0.000 0.422 144 V N 8.260 128.050 119.914 -0.207 0.000 2.656 144 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 144 V C -1.200 174.627 176.094 -0.446 0.000 1.051 144 V CA -0.362 61.749 62.300 -0.314 0.000 0.893 144 V CB 1.983 33.651 31.823 -0.258 0.000 0.999 144 V HN 0.584 nan 8.190 nan 0.000 0.426 145 I N 5.918 126.306 120.570 -0.302 0.000 2.312 145 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 145 I C -0.042 175.972 176.117 -0.171 0.000 1.008 145 I CA -0.009 61.188 61.300 -0.171 0.000 1.226 145 I CB 1.306 39.415 38.000 0.181 0.000 1.371 145 I HN 0.566 nan 8.210 nan 0.000 0.468 146 D N 5.536 125.758 120.400 -0.297 0.000 2.339 146 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 146 D C -0.193 176.103 176.300 -0.006 0.000 1.183 146 D CA 0.543 54.468 54.000 -0.124 0.000 0.859 146 D CB 0.615 41.415 40.800 0.000 0.000 1.067 146 D HN 0.529 nan 8.370 nan 0.000 0.484 147 S N 2.839 118.554 115.700 0.026 0.000 3.336 147 S HA -0.135 4.335 4.470 -0.000 0.000 0.759 147 S C 0.891 175.495 174.600 0.007 0.000 0.608 147 S CA 0.017 58.231 58.200 0.024 0.000 1.491 147 S CB -0.955 62.252 63.200 0.012 0.000 0.999 147 S HN 0.270 nan 8.310 nan 0.000 0.929 148 V N 5.810 125.720 119.914 -0.007 0.000 2.323 148 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 148 V C 2.824 178.879 176.094 -0.065 0.000 1.041 148 V CA 2.593 64.847 62.300 -0.077 0.000 1.025 148 V CB -1.218 30.527 31.823 -0.129 0.000 0.656 148 V HN 1.217 nan 8.190 nan 0.000 0.451 149 A N 0.057 122.852 122.820 -0.042 0.000 1.986 149 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 149 A C 2.016 179.581 177.584 -0.032 0.000 1.171 149 A CA 1.935 53.950 52.037 -0.036 0.000 0.640 149 A CB -0.594 18.392 19.000 -0.022 0.000 0.811 149 A HN 0.653 nan 8.150 nan 0.000 0.451 150 A N -1.422 121.381 122.820 -0.028 0.000 2.412 150 A HA 0.500 4.820 4.320 -0.000 0.000 0.253 150 A C 0.407 177.973 177.584 -0.029 0.000 1.334 150 A CA -0.061 51.956 52.037 -0.032 0.000 0.929 150 A CB -0.384 18.591 19.000 -0.042 0.000 0.983 150 A HN 0.260 nan 8.150 nan 0.000 0.508 151 L N 1.031 122.237 121.223 -0.029 0.000 3.047 151 L HA 0.182 4.522 4.340 -0.000 0.000 0.242 151 L C 0.528 177.385 176.870 -0.021 0.000 1.315 151 L CA -0.224 54.602 54.840 -0.023 0.000 1.042 151 L CB 0.419 42.457 42.059 -0.035 0.000 1.420 151 L HN 0.322 nan 8.230 nan 0.000 0.517 152 V N -0.756 119.148 119.914 -0.017 0.000 2.872 152 V HA 0.331 4.451 4.120 -0.000 0.000 0.307 152 V C -2.108 173.981 176.094 -0.007 0.000 1.072 152 V CA -1.164 61.128 62.300 -0.013 0.000 1.148 152 V CB 0.098 31.915 31.823 -0.010 0.000 0.954 152 V HN 0.279 nan 8.190 nan 0.000 0.490 153 P HA 0.276 nan 4.420 nan 0.000 0.272 153 P C 0.566 177.867 177.300 0.001 0.000 1.240 153 P CA -0.364 62.734 63.100 -0.003 0.000 0.791 153 P CB 0.457 32.155 31.700 -0.004 0.000 0.978 154 R N 1.758 122.260 120.500 0.003 0.000 2.091 154 R HA -0.198 4.141 4.340 -0.000 0.000 0.238 154 R C 1.802 178.105 176.300 0.005 0.000 1.136 154 R CA 2.078 58.181 56.100 0.006 0.000 0.959 154 R CB -0.854 29.450 30.300 0.006 0.000 0.856 154 R HN 0.552 nan 8.270 nan 0.000 0.437 155 A N 0.923 123.745 122.820 0.003 0.000 1.828 155 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 155 A C 1.982 179.567 177.584 0.002 0.000 1.203 155 A CA 1.606 53.644 52.037 0.002 0.000 0.614 155 A CB -0.968 18.032 19.000 0.001 0.000 0.844 155 A HN 0.561 nan 8.150 nan 0.000 0.445 156 E N -0.530 119.670 120.200 0.000 0.000 2.236 156 E HA -0.256 4.094 4.350 -0.000 0.000 0.205 156 E C 1.744 178.345 176.600 0.001 0.000 1.028 156 E CA 1.580 57.980 56.400 -0.000 0.000 0.827 156 E CB -0.239 29.460 29.700 -0.003 0.000 0.735 156 E HN 0.680 nan 8.360 nan 0.000 0.470 157 I N -0.356 120.216 120.570 0.003 0.000 2.928 157 I HA -0.153 4.016 4.170 -0.000 0.000 0.266 157 I C 1.479 177.600 176.117 0.007 0.000 1.234 157 I CA 0.804 62.108 61.300 0.006 0.000 1.483 157 I CB 0.099 38.105 38.000 0.009 0.000 1.097 157 I HN 0.125 nan 8.210 nan 0.000 0.455 158 E N 0.150 120.353 120.200 0.006 0.000 2.062 158 E HA 0.238 4.588 4.350 -0.000 0.000 0.196 158 E C 1.493 178.096 176.600 0.004 0.000 0.949 158 E CA 0.755 57.158 56.400 0.006 0.000 0.889 158 E CB 0.104 29.808 29.700 0.006 0.000 0.928 158 E HN 0.444 nan 8.360 nan 0.000 0.476 159 G N -0.613 108.189 108.800 0.003 0.000 4.180 159 G HA2 0.221 4.181 3.960 -0.000 0.000 0.166 159 G HA3 0.221 4.181 3.960 -0.000 0.000 0.166 159 G C 0.082 174.983 174.900 0.002 0.000 0.816 159 G CA 0.409 45.511 45.100 0.003 0.000 0.880 159 G HN 0.503 nan 8.290 nan 0.000 0.399 164 S N -2.362 113.337 115.700 -0.002 0.000 3.315 164 S HA 0.543 5.013 4.470 -0.000 0.000 0.283 164 S C 1.510 176.108 174.600 -0.003 0.000 1.279 164 S CA 2.219 60.417 58.200 -0.002 0.000 0.984 164 S CB -2.766 60.432 63.200 -0.002 0.000 1.184 164 S HN 3.189 nan 8.310 nan 0.000 0.653 165 H N -1.315 117.753 119.070 -0.003 0.000 3.876 165 H HA 0.644 5.200 4.556 -0.000 0.000 0.399 165 H C -0.112 175.214 175.328 -0.003 0.000 1.172 165 H CA 0.689 56.735 56.048 -0.004 0.000 1.364 165 H CB -1.868 27.891 29.762 -0.005 0.000 1.388 165 H HN 2.701 nan 8.280 nan 0.000 0.418 166 V N 0.365 120.278 119.914 -0.002 0.000 4.036 166 V HA 0.631 4.751 4.120 -0.000 0.000 0.235 166 V C 0.984 177.078 176.094 -0.001 0.000 1.341 166 V CA 1.323 63.622 62.300 -0.001 0.000 1.102 166 V CB 0.210 32.033 31.823 -0.001 0.000 0.913 166 V HN 2.789 nan 8.190 nan 0.000 0.483 167 G N 3.096 111.896 108.800 -0.001 0.000 2.456 167 G HA2 0.264 4.224 3.960 -0.000 0.000 0.208 167 G HA3 0.264 4.224 3.960 -0.000 0.000 0.208 167 G C 0.086 174.985 174.900 -0.001 0.000 1.004 167 G CA 0.127 45.227 45.100 -0.000 0.000 0.791 167 G HN 1.905 nan 8.290 nan 0.000 0.537 168 L N 0.309 121.531 121.223 -0.002 0.000 2.905 168 L HA -0.136 4.204 4.340 -0.000 0.000 0.377 168 L C 2.140 179.006 176.870 -0.006 0.000 1.300 168 L CA 2.230 57.068 54.840 -0.004 0.000 0.812 168 L CB 0.339 42.396 42.059 -0.003 0.000 0.994 168 L HN 0.483 nan 8.230 nan 0.000 0.648 169 Q N 0.687 120.481 119.800 -0.011 0.000 2.259 169 Q HA 0.122 4.461 4.340 -0.000 0.000 0.201 169 Q C 1.190 177.178 176.000 -0.020 0.000 0.938 169 Q CA 0.714 56.507 55.803 -0.018 0.000 0.872 169 Q CB 0.165 28.889 28.738 -0.023 0.000 0.971 169 Q HN 0.796 nan 8.270 nan 0.000 0.494 170 A N -0.093 122.718 122.820 -0.014 0.000 2.416 170 A HA 0.332 4.652 4.320 -0.000 0.000 0.252 170 A C 1.254 178.844 177.584 0.009 0.000 1.353 170 A CA 0.656 52.689 52.037 -0.006 0.000 0.996 170 A CB -0.425 18.572 19.000 -0.004 0.000 0.961 170 A HN 0.427 nan 8.150 nan 0.000 0.523 171 R N -1.244 119.259 120.500 0.005 0.000 2.716 171 R HA 0.346 4.686 4.340 -0.000 0.000 0.186 171 R C 1.623 177.928 176.300 0.007 0.000 0.830 171 R CA 0.792 56.899 56.100 0.012 0.000 1.059 171 R CB -0.876 29.428 30.300 0.007 0.000 1.531 171 R HN 0.633 nan 8.270 nan 0.000 0.633 172 L N 0.506 121.727 121.223 -0.003 0.000 2.083 172 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 172 L C 2.107 178.966 176.870 -0.018 0.000 1.083 172 L CA 2.090 56.924 54.840 -0.009 0.000 0.752 172 L CB -0.220 41.831 42.059 -0.014 0.000 0.899 172 L HN 0.342 nan 8.230 nan 0.000 0.433 173 M N -1.168 118.417 119.600 -0.025 0.000 2.156 173 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 173 M C 2.397 178.693 176.300 -0.006 0.000 1.067 173 M CA 1.449 56.722 55.300 -0.045 0.000 1.131 173 M CB -1.044 31.517 32.600 -0.064 0.000 1.368 173 M HN 0.291 nan 8.290 nan 0.000 0.416 174 S N 0.290 116.016 115.700 0.043 0.000 2.382 174 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 174 S C 1.803 176.432 174.600 0.048 0.000 1.027 174 S CA 0.874 59.140 58.200 0.110 0.000 0.991 174 S CB -0.083 63.184 63.200 0.112 0.000 0.823 174 S HN 0.436 nan 8.310 nan 0.000 0.469 175 Q N 1.593 121.402 119.800 0.015 0.000 1.889 175 Q HA -0.042 4.297 4.340 -0.000 0.000 0.211 175 Q C 2.650 178.628 176.000 -0.037 0.000 0.988 175 Q CA 1.602 57.403 55.803 -0.003 0.000 0.861 175 Q CB -1.272 27.465 28.738 -0.001 0.000 0.922 175 Q HN 0.516 nan 8.270 nan 0.000 0.425 176 A N 1.594 124.394 122.820 -0.033 0.000 1.940 176 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 176 A C 2.178 179.715 177.584 -0.079 0.000 1.190 176 A CA 1.627 53.642 52.037 -0.036 0.000 0.647 176 A CB -0.777 18.217 19.000 -0.011 0.000 0.821 176 A HN 0.330 nan 8.150 nan 0.000 0.457 177 L N -0.673 120.468 121.223 -0.136 0.000 2.046 177 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 177 L C 2.616 179.166 176.870 -0.534 0.000 1.077 177 L CA 2.225 56.875 54.840 -0.317 0.000 0.747 177 L CB -1.085 40.741 42.059 -0.389 0.000 0.896 177 L HN 0.604 nan 8.230 nan 0.000 0.432 178 R N 0.998 121.267 120.500 -0.386 0.000 2.088 178 R HA -0.237 4.102 4.340 -0.000 0.000 0.232 178 R C 2.372 178.590 176.300 -0.137 0.000 1.136 178 R CA 2.323 58.278 56.100 -0.240 0.000 0.926 178 R CB -0.159 30.124 30.300 -0.027 0.000 0.837 178 R HN 0.453 nan 8.270 nan 0.000 0.429 179 K N 0.039 120.389 120.400 -0.082 0.000 2.097 179 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 179 K C 2.109 178.678 176.600 -0.052 0.000 1.050 179 K CA 1.832 58.091 56.287 -0.047 0.000 0.938 179 K CB -0.411 32.073 32.500 -0.027 0.000 0.718 179 K HN 0.257 nan 8.250 nan 0.000 0.442 180 M N 1.241 120.800 119.600 -0.069 0.000 2.394 180 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 180 M C 1.887 178.151 176.300 -0.060 0.000 1.073 180 M CA 1.350 56.619 55.300 -0.051 0.000 1.111 180 M CB -0.075 32.506 32.600 -0.031 0.000 1.401 180 M HN 0.353 nan 8.290 nan 0.000 0.448 181 T N 0.045 114.538 114.554 -0.102 0.000 2.746 181 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 181 T C 1.564 176.253 174.700 -0.018 0.000 1.039 181 T CA 1.882 63.938 62.100 -0.072 0.000 1.142 181 T CB -0.510 68.289 68.868 -0.114 0.000 0.866 181 T HN 0.664 nan 8.240 nan 0.000 0.444 182 G N 0.722 109.513 108.800 -0.015 0.000 2.453 182 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.215 182 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.215 182 G C 1.890 176.788 174.900 -0.004 0.000 1.201 182 G CA 1.159 46.260 45.100 0.002 0.000 0.784 182 G HN 0.640 nan 8.290 nan 0.000 0.545 183 A N 1.025 123.837 122.820 -0.012 0.000 1.882 183 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 183 A C 2.471 180.047 177.584 -0.013 0.000 1.253 183 A CA 2.089 54.118 52.037 -0.013 0.000 0.664 183 A CB -0.950 18.040 19.000 -0.018 0.000 0.838 183 A HN 0.405 nan 8.150 nan 0.000 0.460 184 L N -0.494 120.717 121.223 -0.020 0.000 2.085 184 L HA -0.362 3.978 4.340 -0.000 0.000 0.218 184 L C 3.012 179.876 176.870 -0.011 0.000 1.080 184 L CA 2.286 57.113 54.840 -0.022 0.000 0.776 184 L CB -1.473 40.569 42.059 -0.028 0.000 0.891 184 L HN 0.741 nan 8.230 nan 0.000 0.437 185 N N 0.399 119.098 118.700 -0.001 0.000 2.007 185 N HA -0.280 4.460 4.740 -0.000 0.000 0.197 185 N C 1.541 177.052 175.510 0.001 0.000 1.050 185 N CA 2.356 55.410 53.050 0.006 0.000 0.856 185 N CB -1.268 37.228 38.487 0.014 0.000 1.050 185 N HN 0.618 nan 8.380 nan 0.000 0.423 186 N N 0.380 119.080 118.700 -0.000 0.000 2.004 186 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 186 N C 2.232 177.739 175.510 -0.005 0.000 1.064 186 N CA 2.216 55.265 53.050 -0.002 0.000 0.855 186 N CB -0.271 38.214 38.487 -0.002 0.000 1.056 186 N HN 0.637 nan 8.380 nan 0.000 0.423 187 S N 0.361 116.056 115.700 -0.009 0.000 2.441 187 S HA -0.123 4.347 4.470 -0.000 0.000 0.242 187 S C 1.728 176.320 174.600 -0.013 0.000 1.018 187 S CA 1.094 59.286 58.200 -0.012 0.000 0.988 187 S CB -1.022 62.168 63.200 -0.016 0.000 0.778 187 S HN 0.637 nan 8.310 nan 0.000 0.498 188 G N 0.711 109.504 108.800 -0.012 0.000 2.203 188 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.263 188 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.263 188 G C 0.075 174.963 174.900 -0.020 0.000 1.012 188 G CA 0.562 45.655 45.100 -0.013 0.000 0.749 188 G HN 0.718 nan 8.290 nan 0.000 0.512 189 T N 0.548 115.086 114.554 -0.026 0.000 2.806 189 T HA 0.523 4.872 4.350 -0.000 0.000 0.290 189 T C 0.430 175.101 174.700 -0.048 0.000 0.966 189 T CA 0.571 62.649 62.100 -0.037 0.000 1.060 189 T CB 1.859 70.701 68.868 -0.043 0.000 0.927 189 T HN 0.386 nan 8.240 nan 0.000 0.485 190 T N 1.872 116.394 114.554 -0.053 0.000 2.799 190 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 190 T C -0.418 174.218 174.700 -0.107 0.000 0.973 190 T CA -0.722 61.340 62.100 -0.064 0.000 1.035 190 T CB 0.250 69.090 68.868 -0.047 0.000 0.932 190 T HN 0.711 nan 8.240 nan 0.000 0.469 191 A N 6.228 128.956 122.820 -0.154 0.000 2.273 191 A HA 0.687 5.006 4.320 -0.000 0.000 0.315 191 A C -0.153 177.217 177.584 -0.356 0.000 1.256 191 A CA -0.745 51.121 52.037 -0.284 0.000 0.851 191 A CB 0.288 19.055 19.000 -0.388 0.000 1.172 191 A HN 0.899 nan 8.150 nan 0.000 0.508 192 I N 2.359 122.741 120.570 -0.313 0.000 2.365 192 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 192 I C -0.977 174.969 176.117 -0.285 0.000 1.004 192 I CA -0.127 61.041 61.300 -0.220 0.000 1.311 192 I CB 0.978 38.913 38.000 -0.108 0.000 1.401 192 I HN 0.499 nan 8.210 nan 0.000 0.491 193 F N 6.213 126.151 119.950 -0.021 0.000 2.482 193 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 193 F C 0.017 175.817 175.800 -0.001 0.000 1.115 193 F CA -0.844 57.140 58.000 -0.026 0.000 0.955 193 F CB 1.441 40.440 39.000 -0.002 0.000 1.136 193 F HN 0.083 nan 8.300 nan 0.000 0.452 194 I N 3.111 123.797 120.570 0.194 0.000 2.437 194 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 194 I C -0.003 176.182 176.117 0.114 0.000 0.984 194 I CA -0.666 60.712 61.300 0.130 0.000 1.214 194 I CB 1.105 39.157 38.000 0.087 0.000 1.365 194 I HN 0.547 nan 8.210 nan 0.000 0.469 195 N N 3.286 122.062 118.700 0.128 0.000 2.966 195 N HA 0.610 5.350 4.740 -0.000 0.000 0.314 195 N C -0.990 174.584 175.510 0.105 0.000 1.397 195 N CA -0.372 52.741 53.050 0.105 0.000 0.776 195 N CB 2.597 41.161 38.487 0.128 0.000 1.576 195 N HN 0.578 nan 8.380 nan 0.000 0.592 212 T N -1.042 113.471 114.554 -0.068 0.000 3.321 212 T HA 0.482 4.831 4.350 -0.000 0.000 0.251 212 T C 1.493 176.166 174.700 -0.045 0.000 0.999 212 T CA 1.164 63.233 62.100 -0.051 0.000 1.186 212 T CB 0.304 69.141 68.868 -0.051 0.000 1.163 212 T HN 1.356 nan 8.240 nan 0.000 0.399 213 G N 0.156 108.924 108.800 -0.054 0.000 4.000 213 G HA2 0.466 4.426 3.960 -0.000 0.000 0.260 213 G HA3 0.466 4.426 3.960 -0.000 0.000 0.260 213 G C 0.877 175.743 174.900 -0.056 0.000 1.047 213 G CA 0.564 45.636 45.100 -0.047 0.000 0.860 213 G HN 0.549 nan 8.290 nan 0.000 0.464 214 G N 0.910 109.668 108.800 -0.070 0.000 2.679 214 G HA2 0.315 4.274 3.960 -0.000 0.000 0.185 214 G HA3 0.315 4.274 3.960 -0.000 0.000 0.185 214 G C 1.629 176.510 174.900 -0.032 0.000 1.656 214 G CA 2.621 47.675 45.100 -0.076 0.000 0.892 214 G HN 1.352 nan 8.290 nan 0.000 0.389 215 K N -1.752 118.613 120.400 -0.057 0.000 3.526 215 K HA -0.231 4.089 4.320 -0.000 0.000 0.295 215 K C 2.020 178.692 176.600 0.119 0.000 1.171 215 K CA 2.941 59.216 56.287 -0.020 0.000 1.040 215 K CB -2.097 30.418 32.500 0.024 0.000 1.370 215 K HN 1.793 nan 8.250 nan 0.000 0.417 216 A N -1.494 121.403 122.820 0.129 0.000 2.026 216 A HA 0.576 4.895 4.320 -0.000 0.000 0.201 216 A C 2.137 179.897 177.584 0.292 0.000 1.318 216 A CA 1.110 53.298 52.037 0.253 0.000 0.857 216 A CB 0.085 19.234 19.000 0.247 0.000 0.939 216 A HN 1.229 nan 8.150 nan 0.000 0.476 217 L N 0.812 122.125 121.223 0.151 0.000 2.027 217 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 217 L C 2.237 179.162 176.870 0.092 0.000 1.074 217 L CA 2.683 57.600 54.840 0.127 0.000 0.745 217 L CB -0.555 41.463 42.059 -0.069 0.000 0.898 217 L HN 0.370 nan 8.230 nan 0.000 0.433 218 K N -0.737 119.629 120.400 -0.057 0.000 2.160 218 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 218 K C 1.984 178.459 176.600 -0.210 0.000 1.047 218 K CA 1.984 58.163 56.287 -0.181 0.000 0.930 218 K CB -0.484 31.802 32.500 -0.357 0.000 0.720 218 K HN 0.363 nan 8.250 nan 0.000 0.450 219 F N 0.149 120.053 119.950 -0.076 0.000 2.118 219 F HA -0.047 4.480 4.527 -0.000 0.000 0.293 219 F C 2.261 177.969 175.800 -0.155 0.000 1.102 219 F CA 1.003 58.902 58.000 -0.168 0.000 1.247 219 F CB -1.039 37.771 39.000 -0.316 0.000 1.017 219 F HN -0.072 nan 8.300 nan 0.000 0.475 220 Y N 0.606 121.036 120.300 0.218 0.000 2.053 220 Y HA -0.066 4.483 4.550 -0.000 0.000 0.277 220 Y C 1.863 177.835 175.900 0.119 0.000 1.159 220 Y CA 0.286 58.473 58.100 0.146 0.000 1.125 220 Y CB -1.475 37.065 38.460 0.133 0.000 0.969 220 Y HN -0.065 nan 8.280 nan 0.000 0.492 221 A N 0.500 123.488 122.820 0.280 0.000 2.547 221 A HA -0.054 4.266 4.320 -0.000 0.000 0.269 221 A C 1.506 179.166 177.584 0.126 0.000 1.041 221 A CA 0.852 53.004 52.037 0.192 0.000 0.855 221 A CB -0.353 18.749 19.000 0.169 0.000 0.934 221 A HN 0.450 nan 8.150 nan 0.000 0.521 222 S N 1.000 116.766 115.700 0.109 0.000 2.474 222 S HA 0.100 4.570 4.470 -0.000 0.000 0.235 222 S C 0.522 175.147 174.600 0.042 0.000 0.997 222 S CA 1.001 59.243 58.200 0.070 0.000 0.949 222 S CB -0.158 63.079 63.200 0.061 0.000 0.766 222 S HN 0.620 nan 8.310 nan 0.000 0.517 223 V N 1.710 121.654 119.914 0.051 0.000 2.851 223 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 223 V C -0.809 175.324 176.094 0.064 0.000 1.129 223 V CA -0.891 61.429 62.300 0.034 0.000 0.932 223 V CB 2.238 34.073 31.823 0.021 0.000 1.024 223 V HN 0.126 nan 8.190 nan 0.000 0.426 224 R N 3.892 124.430 120.500 0.064 0.000 2.628 224 R HA 0.732 5.072 4.340 -0.000 0.000 0.288 224 R C -1.944 174.406 176.300 0.084 0.000 0.980 224 R CA -0.910 55.265 56.100 0.124 0.000 0.891 224 R CB 2.481 32.883 30.300 0.171 0.000 1.188 224 R HN 0.394 nan 8.270 nan 0.000 0.450 225 L N 2.054 123.303 121.223 0.042 0.000 2.333 225 L HA 0.259 4.599 4.340 -0.000 0.000 0.280 225 L C -0.367 176.253 176.870 -0.417 0.000 1.004 225 L CA -0.403 54.382 54.840 -0.092 0.000 0.820 225 L CB 1.529 43.561 42.059 -0.044 0.000 1.247 225 L HN 0.467 nan 8.230 nan 0.000 0.416 226 D N 3.272 123.394 120.400 -0.463 0.000 2.467 226 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 226 D C -0.657 175.414 176.300 -0.383 0.000 1.103 226 D CA -0.199 53.323 54.000 -0.797 0.000 0.886 226 D CB 0.860 41.416 40.800 -0.407 0.000 1.025 226 D HN 0.133 nan 8.370 nan 0.000 0.514 227 V N 4.429 124.138 119.914 -0.341 0.000 2.686 227 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 227 V C 0.613 176.641 176.094 -0.111 0.000 1.057 227 V CA -0.463 61.746 62.300 -0.150 0.000 1.012 227 V CB 1.388 33.172 31.823 -0.065 0.000 1.006 227 V HN 0.476 nan 8.190 nan 0.000 0.477 228 R N 1.700 122.147 120.500 -0.088 0.000 2.579 228 R HA 0.332 4.672 4.340 -0.000 0.000 0.260 228 R C -0.932 175.325 176.300 -0.072 0.000 1.103 228 R CA -0.834 55.230 56.100 -0.061 0.000 0.942 228 R CB 1.763 32.032 30.300 -0.052 0.000 1.251 228 R HN 0.751 nan 8.270 nan 0.000 0.450 229 R N 4.779 125.252 120.500 -0.045 0.000 2.248 229 R HA 0.156 4.496 4.340 -0.000 0.000 0.337 229 R C 0.830 177.101 176.300 -0.048 0.000 1.085 229 R CA 0.042 56.112 56.100 -0.049 0.000 0.934 229 R CB 0.403 30.690 30.300 -0.022 0.000 1.034 229 R HN 0.701 nan 8.270 nan 0.000 0.465 230 I N 2.589 123.119 120.570 -0.067 0.000 2.188 230 I HA -0.008 4.162 4.170 -0.000 0.000 0.237 230 I C -0.007 176.088 176.117 -0.036 0.000 1.073 230 I CA 1.052 62.320 61.300 -0.053 0.000 1.359 230 I CB 0.321 38.281 38.000 -0.067 0.000 1.083 230 I HN 0.634 nan 8.210 nan 0.000 0.412 231 E N -0.026 120.151 120.200 -0.038 0.000 2.263 231 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 231 E C -1.010 175.580 176.600 -0.016 0.000 0.923 231 E CA -0.624 55.763 56.400 -0.022 0.000 0.802 231 E CB 1.885 31.574 29.700 -0.018 0.000 1.228 231 E HN 0.064 nan 8.360 nan 0.000 0.417 232 T N 2.293 116.843 114.554 -0.008 0.000 3.281 232 T HA 0.140 4.490 4.350 -0.000 0.000 0.359 232 T C -0.012 174.688 174.700 -0.000 0.000 1.459 232 T CA -0.582 61.515 62.100 -0.004 0.000 1.114 232 T CB -0.182 68.684 68.868 -0.002 0.000 1.162 232 T HN 0.109 nan 8.240 nan 0.000 0.665 233 L N 3.615 124.839 121.223 0.001 0.000 2.660 233 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 233 L C 0.601 177.474 176.870 0.005 0.000 1.194 233 L CA 0.831 55.673 54.840 0.004 0.000 0.945 233 L CB -1.117 40.946 42.059 0.008 0.000 1.212 233 L HN 0.636 nan 8.230 nan 0.000 0.490 234 K N 1.804 122.206 120.400 0.004 0.000 2.267 234 K HA 0.643 4.963 4.320 -0.000 0.000 0.246 234 K C -0.035 176.566 176.600 0.002 0.000 0.954 234 K CA -0.063 56.225 56.287 0.003 0.000 0.824 234 K CB 1.024 33.527 32.500 0.004 0.000 1.167 234 K HN 0.652 nan 8.250 nan 0.000 0.431 235 D N 0.411 120.811 120.400 -0.000 0.000 2.930 235 D HA 0.499 5.139 4.640 -0.000 0.000 0.304 235 D C 1.217 177.516 176.300 -0.002 0.000 1.298 235 D CA 0.677 54.674 54.000 -0.004 0.000 0.949 235 D CB -0.494 40.302 40.800 -0.006 0.000 1.013 235 D HN 1.719 nan 8.370 nan 0.000 0.510 236 G N 0.241 109.041 108.800 0.001 0.000 4.825 236 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.224 236 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.224 236 G C 1.925 176.827 174.900 0.003 0.000 1.356 236 G CA 1.503 46.604 45.100 0.003 0.000 0.966 236 G HN 1.324 nan 8.290 nan 0.000 0.690 237 T N 0.464 115.018 114.554 0.001 0.000 2.428 237 T HA -0.097 4.253 4.350 -0.000 0.000 0.248 237 T C 1.721 176.423 174.700 0.002 0.000 1.284 237 T CA 3.701 65.802 62.100 0.001 0.000 1.217 237 T CB -0.323 68.545 68.868 0.000 0.000 0.864 237 T HN 1.312 nan 8.240 nan 0.000 0.402 238 D N -1.002 119.398 120.400 0.001 0.000 1.549 238 D HA 0.169 4.809 4.640 -0.000 0.000 0.673 238 D C -0.011 176.289 176.300 0.001 0.000 0.858 238 D CA 0.319 54.319 54.000 0.001 0.000 1.191 238 D CB -0.462 40.338 40.800 0.001 0.000 1.664 238 D HN 0.672 nan 8.370 nan 0.000 0.479 239 A N 0.765 123.585 122.820 -0.000 0.000 2.374 239 A HA 0.688 5.008 4.320 -0.000 0.000 0.305 239 A C 0.253 177.837 177.584 0.000 0.000 1.053 239 A CA -0.047 51.990 52.037 -0.001 0.000 0.726 239 A CB 2.086 21.084 19.000 -0.003 0.000 1.229 239 A HN 0.740 nan 8.150 nan 0.000 0.431 240 V N -0.916 119.000 119.914 0.004 0.000 3.289 240 V HA 0.687 4.807 4.120 -0.000 0.000 0.262 240 V C 0.572 176.675 176.094 0.016 0.000 1.707 240 V CA 0.939 63.244 62.300 0.008 0.000 1.024 240 V CB -0.190 31.637 31.823 0.006 0.000 0.871 240 V HN 2.203 nan 8.190 nan 0.000 0.397 241 G N 1.399 110.209 108.800 0.016 0.000 2.579 241 G HA2 0.414 4.374 3.960 -0.000 0.000 0.080 241 G HA3 0.414 4.374 3.960 -0.000 0.000 0.080 241 G C -1.378 173.536 174.900 0.023 0.000 1.040 241 G CA 0.446 45.563 45.100 0.028 0.000 1.118 241 G HN 1.571 nan 8.290 nan 0.000 0.485 242 N N -1.457 117.262 118.700 0.031 0.000 4.455 242 N HA 0.411 5.151 4.740 -0.000 0.000 0.204 242 N C -1.179 174.335 175.510 0.007 0.000 1.182 242 N CA -0.653 52.406 53.050 0.015 0.000 0.916 242 N CB 1.369 39.862 38.487 0.010 0.000 1.543 242 N HN 0.715 nan 8.380 nan 0.000 0.536 243 R N 0.376 120.861 120.500 -0.024 0.000 2.234 243 R HA 0.573 4.913 4.340 -0.000 0.000 0.324 243 R C -0.915 175.301 176.300 -0.141 0.000 1.054 243 R CA 0.022 56.079 56.100 -0.071 0.000 0.912 243 R CB 0.612 30.877 30.300 -0.059 0.000 1.030 243 R HN 0.644 nan 8.270 nan 0.000 0.455 244 T N 4.708 119.089 114.554 -0.290 0.000 2.794 244 T HA 0.346 4.695 4.350 -0.000 0.000 0.280 244 T C -0.615 173.746 174.700 -0.565 0.000 0.987 244 T CA -0.596 61.258 62.100 -0.410 0.000 0.993 244 T CB 1.072 69.648 68.868 -0.486 0.000 0.939 244 T HN 0.530 nan 8.240 nan 0.000 0.449 245 R N 2.154 122.453 120.500 -0.335 0.000 2.514 245 R HA 0.708 5.048 4.340 -0.000 0.000 0.301 245 R C -1.703 174.478 176.300 -0.199 0.000 0.962 245 R CA -0.547 55.396 56.100 -0.262 0.000 0.882 245 R CB 0.962 31.176 30.300 -0.144 0.000 1.143 245 R HN 0.441 nan 8.270 nan 0.000 0.452 246 V N 4.466 124.295 119.914 -0.142 0.000 2.483 246 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 246 V C -0.660 175.418 176.094 -0.027 0.000 1.027 246 V CA -0.810 61.451 62.300 -0.065 0.000 0.855 246 V CB 1.636 33.475 31.823 0.028 0.000 0.995 246 V HN 0.732 nan 8.190 nan 0.000 0.424 247 K N 3.462 123.840 120.400 -0.036 0.000 2.293 247 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 247 K C -0.435 176.176 176.600 0.018 0.000 1.010 247 K CA -0.511 55.785 56.287 0.015 0.000 0.875 247 K CB 1.837 34.361 32.500 0.040 0.000 1.106 247 K HN 0.544 nan 8.250 nan 0.000 0.450 248 V N 7.697 127.631 119.914 0.033 0.000 2.054 248 V HA -0.006 4.114 4.120 -0.000 0.000 0.243 248 V C 1.011 177.104 176.094 -0.001 0.000 1.480 248 V CA 0.026 62.330 62.300 0.006 0.000 1.440 248 V CB -0.097 31.720 31.823 -0.011 0.000 1.489 248 V HN 0.675 nan 8.190 nan 0.000 0.502 249 V N 2.574 122.530 119.914 0.070 0.000 3.186 249 V HA 0.098 4.218 4.120 -0.000 0.000 0.270 249 V C 0.841 176.914 176.094 -0.036 0.000 1.149 249 V CA 1.443 63.822 62.300 0.132 0.000 1.160 249 V CB -1.150 30.817 31.823 0.241 0.000 0.758 249 V HN 0.809 nan 8.190 nan 0.000 0.516 250 K N 0.726 121.074 120.400 -0.086 0.000 2.565 250 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 250 K C -1.404 175.129 176.600 -0.112 0.000 0.956 250 K CA -0.440 55.773 56.287 -0.122 0.000 0.809 250 K CB 1.635 34.118 32.500 -0.029 0.000 1.267 250 K HN 0.371 nan 8.250 nan 0.000 0.438 251 N N 3.674 122.284 118.700 -0.150 0.000 2.572 251 N HA 0.168 4.907 4.740 -0.000 0.000 0.287 251 N C -0.595 174.872 175.510 -0.070 0.000 1.136 251 N CA -0.518 52.475 53.050 -0.095 0.000 0.900 251 N CB 0.900 39.319 38.487 -0.115 0.000 1.484 251 N HN 0.428 nan 8.380 nan 0.000 0.526 252 K N 2.544 122.929 120.400 -0.026 0.000 2.410 252 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 252 K C 0.626 177.228 176.600 0.002 0.000 1.023 252 K CA 0.178 56.462 56.287 -0.005 0.000 1.149 252 K CB 0.890 33.402 32.500 0.020 0.000 0.859 252 K HN 0.373 nan 8.250 nan 0.000 0.514 253 V N -0.922 118.987 119.914 -0.007 0.000 3.359 253 V HA 0.130 4.250 4.120 -0.000 0.000 0.245 253 V C 0.210 176.300 176.094 -0.006 0.000 1.247 253 V CA 0.608 62.907 62.300 -0.001 0.000 1.145 253 V CB 0.889 32.712 31.823 0.000 0.000 0.906 253 V HN 0.092 nan 8.190 nan 0.000 0.464 254 S N 0.377 116.066 115.700 -0.018 0.000 2.794 254 S HA 0.533 5.003 4.470 -0.000 0.000 0.299 254 S C -2.990 171.590 174.600 -0.035 0.000 1.179 254 S CA -0.850 57.340 58.200 -0.017 0.000 0.838 254 S CB 2.085 65.277 63.200 -0.012 0.000 1.206 254 S HN 0.244 nan 8.310 nan 0.000 0.523 255 P HA 0.258 nan 4.420 nan 0.000 0.276 255 P C -2.585 174.662 177.300 -0.090 0.000 1.235 255 P CA -0.963 62.116 63.100 -0.034 0.000 0.772 255 P CB -0.037 31.670 31.700 0.011 0.000 0.871 256 P HA 0.056 nan 4.420 nan 0.000 0.302 256 P C 0.318 177.436 177.300 -0.303 0.000 1.301 256 P CA -0.065 62.757 63.100 -0.464 0.000 0.745 256 P CB 0.139 31.235 31.700 -1.007 0.000 1.331 257 F N -5.041 114.923 119.950 0.024 0.000 2.890 257 F HA -0.240 4.287 4.527 -0.000 0.000 0.346 257 F C 1.001 176.812 175.800 0.019 0.000 0.660 257 F CA 0.834 58.846 58.000 0.021 0.000 1.091 257 F CB -2.232 36.780 39.000 0.019 0.000 1.535 257 F HN 0.194 nan 8.300 nan 0.000 0.314 258 K N 2.074 122.550 120.400 0.127 0.000 2.187 258 K HA 0.403 4.723 4.320 -0.000 0.000 0.247 258 K C 0.583 177.232 176.600 0.081 0.000 1.019 258 K CA 0.086 56.429 56.287 0.094 0.000 0.893 258 K CB 0.675 33.209 32.500 0.057 0.000 1.025 258 K HN 0.594 nan 8.250 nan 0.000 0.500 259 Q N -1.464 118.376 119.800 0.066 0.000 2.590 259 Q HA 0.780 5.120 4.340 -0.000 0.000 0.295 259 Q C -1.713 174.315 176.000 0.047 0.000 0.973 259 Q CA -1.252 54.581 55.803 0.050 0.000 0.768 259 Q CB 1.976 30.738 28.738 0.041 0.000 1.479 259 Q HN 0.536 nan 8.270 nan 0.000 0.419 260 A N 0.555 123.399 122.820 0.039 0.000 2.587 260 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 260 A C -1.627 175.946 177.584 -0.018 0.000 1.087 260 A CA -0.687 51.383 52.037 0.055 0.000 0.692 260 A CB 2.086 21.161 19.000 0.124 0.000 1.291 260 A HN 0.692 nan 8.150 nan 0.000 0.407 261 E N -0.158 120.027 120.200 -0.024 0.000 2.317 261 E HA 0.722 5.072 4.350 -0.000 0.000 0.270 261 E C -1.569 174.991 176.600 -0.067 0.000 0.885 261 E CA -0.451 55.835 56.400 -0.191 0.000 0.760 261 E CB 2.390 32.017 29.700 -0.120 0.000 1.227 261 E HN 0.627 nan 8.360 nan 0.000 0.434 262 F N -1.507 118.436 119.950 -0.012 0.000 2.711 262 F HA 0.500 5.027 4.527 -0.000 0.000 0.313 262 F C -1.078 174.715 175.800 -0.012 0.000 1.141 262 F CA -1.273 56.715 58.000 -0.021 0.000 0.941 262 F CB 0.922 39.899 39.000 -0.037 0.000 1.349 262 F HN 0.091 nan 8.300 nan 0.000 0.464 263 D N 1.665 122.231 120.400 0.277 0.000 2.175 263 D HA 0.563 5.203 4.640 -0.000 0.000 0.248 263 D C -0.593 175.855 176.300 0.247 0.000 1.047 263 D CA 0.064 54.168 54.000 0.173 0.000 0.883 263 D CB 2.557 43.408 40.800 0.085 0.000 1.180 263 D HN 0.495 nan 8.370 nan 0.000 0.438 264 I N 2.476 123.161 120.570 0.191 0.000 2.439 264 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 264 I C -0.387 175.807 176.117 0.127 0.000 1.023 264 I CA -0.567 60.851 61.300 0.196 0.000 1.100 264 I CB 1.565 39.704 38.000 0.232 0.000 1.238 264 I HN 0.088 nan 8.210 nan 0.000 0.445 265 L N 6.420 127.714 121.223 0.117 0.000 2.265 265 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 265 L C 0.556 177.481 176.870 0.092 0.000 1.058 265 L CA -0.688 54.202 54.840 0.083 0.000 0.809 265 L CB 0.540 42.637 42.059 0.063 0.000 1.179 265 L HN 0.693 nan 8.230 nan 0.000 0.429 266 Y N 2.264 122.593 120.300 0.049 0.000 2.781 266 Y HA 0.366 4.916 4.550 -0.000 0.000 0.365 266 Y C 1.101 177.017 175.900 0.026 0.000 1.291 266 Y CA 0.259 58.366 58.100 0.010 0.000 1.772 266 Y CB -0.508 37.939 38.460 -0.021 0.000 1.361 266 Y HN 0.931 nan 8.280 nan 0.000 0.484 267 G N 0.325 109.179 108.800 0.091 0.000 4.241 267 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 267 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 267 G C 0.715 175.735 174.900 0.201 0.000 1.789 267 G CA 0.503 45.673 45.100 0.116 0.000 1.025 267 G HN 0.477 nan 8.290 nan 0.000 0.346 268 Q N 0.367 120.257 119.800 0.149 0.000 2.324 268 Q HA 0.519 4.859 4.340 -0.000 0.000 0.207 268 Q C 1.485 177.555 176.000 0.118 0.000 0.928 268 Q CA 1.847 57.712 55.803 0.104 0.000 0.890 268 Q CB 0.585 29.360 28.738 0.061 0.000 1.001 268 Q HN 1.707 nan 8.270 nan 0.000 0.517 269 G N 0.408 109.320 108.800 0.187 0.000 2.418 269 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.206 269 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.206 269 G C -0.728 174.290 174.900 0.196 0.000 1.202 269 G CA -0.611 44.621 45.100 0.219 0.000 1.061 269 G HN 0.127 nan 8.290 nan 0.000 0.563 270 I N 1.773 122.468 120.570 0.207 0.000 2.828 270 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 270 I C 1.215 177.317 176.117 -0.025 0.000 1.206 270 I CA 0.741 62.029 61.300 -0.021 0.000 1.420 270 I CB 0.858 38.596 38.000 -0.436 0.000 1.368 270 I HN 0.475 nan 8.210 nan 0.000 0.556 271 S N 6.972 122.680 115.700 0.014 0.000 2.448 271 S HA 0.123 4.593 4.470 -0.000 0.000 0.279 271 S C 1.277 175.845 174.600 -0.053 0.000 1.195 271 S CA -0.526 57.670 58.200 -0.007 0.000 1.051 271 S CB 0.470 63.677 63.200 0.012 0.000 0.948 271 S HN 0.688 nan 8.310 nan 0.000 0.493 272 R N 3.622 124.077 120.500 -0.075 0.000 2.061 272 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 272 R C 1.386 177.635 176.300 -0.085 0.000 1.140 272 R CA 1.942 57.983 56.100 -0.098 0.000 0.940 272 R CB -0.408 29.834 30.300 -0.096 0.000 0.839 272 R HN 0.631 nan 8.270 nan 0.000 0.429 273 E N -0.100 120.054 120.200 -0.076 0.000 2.035 273 E HA -0.171 4.178 4.350 -0.000 0.000 0.204 273 E C 1.878 178.431 176.600 -0.077 0.000 1.025 273 E CA 1.789 58.140 56.400 -0.082 0.000 0.835 273 E CB -0.922 28.732 29.700 -0.076 0.000 0.764 273 E HN 0.614 nan 8.360 nan 0.000 0.457 274 G N -0.138 108.626 108.800 -0.061 0.000 2.469 274 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 274 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 274 G C 1.753 176.632 174.900 -0.036 0.000 1.150 274 G CA 1.300 46.368 45.100 -0.053 0.000 0.763 274 G HN 0.369 nan 8.290 nan 0.000 0.561 275 S N -0.521 115.163 115.700 -0.027 0.000 2.420 275 S HA -0.041 4.429 4.470 -0.000 0.000 0.237 275 S C 2.237 176.808 174.600 -0.048 0.000 1.023 275 S CA 0.788 58.976 58.200 -0.020 0.000 0.991 275 S CB -0.156 63.016 63.200 -0.047 0.000 0.792 275 S HN 0.165 nan 8.310 nan 0.000 0.488 276 L N 0.802 121.982 121.223 -0.073 0.000 2.102 276 L HA 0.190 4.530 4.340 -0.000 0.000 0.202 276 L C 2.222 179.055 176.870 -0.061 0.000 1.076 276 L CA 1.185 55.969 54.840 -0.094 0.000 0.761 276 L CB -1.307 40.680 42.059 -0.120 0.000 0.921 276 L HN 0.362 nan 8.230 nan 0.000 0.444 277 I N 0.183 120.716 120.570 -0.060 0.000 2.248 277 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 277 I C 2.138 178.281 176.117 0.044 0.000 1.107 277 I CA 1.154 62.429 61.300 -0.042 0.000 1.373 277 I CB -0.208 37.680 38.000 -0.186 0.000 1.055 277 I HN 0.304 nan 8.210 nan 0.000 0.418 278 D N 0.682 121.099 120.400 0.029 0.000 2.077 278 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 278 D C 2.290 178.648 176.300 0.096 0.000 0.983 278 D CA 1.271 55.316 54.000 0.074 0.000 0.841 278 D CB -0.284 40.549 40.800 0.055 0.000 0.992 278 D HN 0.164 nan 8.370 nan 0.000 0.450 279 M N 0.774 120.398 119.600 0.041 0.000 2.144 279 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 279 M C 2.368 178.701 176.300 0.054 0.000 1.067 279 M CA 1.214 56.523 55.300 0.015 0.000 1.095 279 M CB -1.544 30.968 32.600 -0.147 0.000 1.365 279 M HN 0.048 nan 8.290 nan 0.000 0.406 280 G N 0.439 109.261 108.800 0.036 0.000 2.442 280 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 280 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 280 G C 1.607 176.678 174.900 0.284 0.000 1.141 280 G CA 1.528 46.695 45.100 0.111 0.000 0.763 280 G HN 0.480 nan 8.290 nan 0.000 0.554 281 V N -1.901 118.168 119.914 0.258 0.000 2.685 281 V HA 0.236 4.356 4.120 -0.000 0.000 0.244 281 V C 2.125 178.358 176.094 0.232 0.000 1.054 281 V CA 1.766 64.219 62.300 0.255 0.000 1.076 281 V CB -0.275 31.691 31.823 0.238 0.000 0.725 281 V HN 0.375 nan 8.190 nan 0.000 0.467 282 E N -0.140 120.205 120.200 0.243 0.000 2.510 282 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 282 E C 1.162 177.856 176.600 0.157 0.000 1.072 282 E CA 1.101 57.623 56.400 0.203 0.000 0.883 282 E CB -0.081 29.762 29.700 0.239 0.000 0.818 282 E HN 0.891 nan 8.360 nan 0.000 0.548 283 H N -2.376 116.815 119.070 0.201 0.000 3.078 283 H HA 0.274 4.830 4.556 -0.000 0.000 0.263 283 H C 0.829 176.401 175.328 0.408 0.000 1.177 283 H CA 0.397 56.632 56.048 0.312 0.000 1.128 283 H CB 1.490 31.460 29.762 0.347 0.000 1.623 283 H HN 0.221 nan 8.280 nan 0.000 0.592 284 G N 0.484 109.498 108.800 0.356 0.000 2.189 284 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.267 284 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.267 284 G C 0.822 175.867 174.900 0.241 0.000 0.975 284 G CA 0.791 46.023 45.100 0.220 0.000 0.644 284 G HN 0.372 nan 8.290 nan 0.000 0.537 285 F N 0.556 120.623 119.950 0.196 0.000 2.546 285 F HA 0.367 4.894 4.527 0.000 0.000 0.298 285 F C 1.576 177.576 175.800 0.335 0.000 1.120 285 F CA 0.507 58.661 58.000 0.257 0.000 1.456 285 F CB 0.031 39.210 39.000 0.298 0.000 1.088 285 F HN 0.195 nan 8.300 nan 0.000 0.572 286 I N -0.602 120.233 120.570 0.442 0.000 2.647 286 I HA 0.390 4.559 4.170 -0.000 0.000 0.295 286 I C -0.267 175.990 176.117 0.235 0.000 1.078 286 I CA -0.928 60.593 61.300 0.369 0.000 1.048 286 I CB 2.420 40.647 38.000 0.378 0.000 1.239 286 I HN -0.296 nan 8.210 nan 0.000 0.421 287 R N 2.922 123.523 120.500 0.169 0.000 2.589 287 R HA 0.628 4.967 4.340 -0.000 0.000 0.293 287 R C -0.261 176.029 176.300 -0.017 0.000 0.963 287 R CA -0.811 55.332 56.100 0.072 0.000 0.905 287 R CB 1.682 32.009 30.300 0.046 0.000 1.144 287 R HN 0.643 nan 8.270 nan 0.000 0.459 288 K N 0.866 121.213 120.400 -0.088 0.000 2.291 288 K HA 0.120 4.440 4.320 -0.000 0.000 0.242 288 K C 0.367 176.897 176.600 -0.117 0.000 1.098 288 K CA -0.462 55.688 56.287 -0.228 0.000 1.036 288 K CB 0.220 32.576 32.500 -0.239 0.000 1.655 288 K HN 0.748 nan 8.250 nan 0.000 0.432 289 S N 0.374 116.038 115.700 -0.061 0.000 2.967 289 S HA 0.401 4.871 4.470 -0.000 0.000 0.254 289 S C 1.022 175.619 174.600 -0.005 0.000 1.089 289 S CA 0.062 58.248 58.200 -0.023 0.000 1.183 289 S CB -0.987 62.210 63.200 -0.005 0.000 0.848 289 S HN 1.973 nan 8.310 nan 0.000 0.477 290 G N 0.361 109.149 108.800 -0.020 0.000 2.871 290 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.262 290 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.262 290 G C 0.387 175.357 174.900 0.116 0.000 1.126 290 G CA -0.379 44.736 45.100 0.024 0.000 1.130 290 G HN 1.092 nan 8.290 nan 0.000 0.549 291 S N -2.452 113.242 115.700 -0.011 0.000 2.981 291 S HA -0.230 4.240 4.470 -0.000 0.000 0.274 291 S C 0.573 175.178 174.600 0.008 0.000 1.297 291 S CA 1.984 60.187 58.200 0.004 0.000 1.266 291 S CB -1.294 61.975 63.200 0.115 0.000 1.542 291 S HN 1.307 nan 8.310 nan 0.000 0.674 292 W N 1.971 123.170 121.300 -0.168 0.000 2.298 292 W HA 0.657 5.317 4.660 -0.000 0.000 0.327 292 W C -0.160 176.281 176.519 -0.130 0.000 0.988 292 W CA -0.910 56.396 57.345 -0.065 0.000 1.448 292 W CB -0.026 29.409 29.460 -0.043 0.000 1.243 292 W HN 0.080 nan 8.180 nan 0.000 0.388 293 F N 2.356 122.354 119.950 0.081 0.000 2.471 293 F HA 0.366 4.893 4.527 -0.000 0.000 0.353 293 F C 1.170 177.025 175.800 0.090 0.000 1.113 293 F CA 0.460 58.507 58.000 0.078 0.000 1.262 293 F CB 0.888 39.905 39.000 0.029 0.000 1.146 293 F HN 0.003 nan 8.300 nan 0.000 0.578 294 T N 2.677 117.388 114.554 0.261 0.000 2.894 294 T HA 0.469 4.818 4.350 -0.000 0.000 0.309 294 T C -2.186 172.682 174.700 0.280 0.000 1.208 294 T CA -0.557 61.667 62.100 0.208 0.000 1.016 294 T CB 0.929 69.883 68.868 0.142 0.000 1.192 294 T HN 0.437 nan 8.240 nan 0.000 0.491 295 Y N 2.993 123.356 120.300 0.105 0.000 2.331 295 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 295 Y C -0.238 175.722 175.900 0.100 0.000 1.020 295 Y CA -0.875 57.302 58.100 0.128 0.000 1.136 295 Y CB 0.970 39.530 38.460 0.166 0.000 1.157 295 Y HN 0.836 nan 8.280 nan 0.000 0.444 296 E N 4.527 124.494 120.200 -0.388 0.000 2.210 296 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 296 E C 1.110 177.640 176.600 -0.117 0.000 1.339 296 E CA 1.467 57.672 56.400 -0.324 0.000 0.699 296 E CB -1.426 27.980 29.700 -0.490 0.000 1.126 296 E HN 1.282 nan 8.360 nan 0.000 0.355 297 G N 0.486 109.253 108.800 -0.054 0.000 3.329 297 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.220 297 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.220 297 G C 0.212 175.122 174.900 0.017 0.000 1.358 297 G CA 0.623 45.714 45.100 -0.016 0.000 0.856 297 G HN 0.597 nan 8.290 nan 0.000 0.551 298 E N 2.501 122.719 120.200 0.031 0.000 2.398 298 E HA 0.455 4.805 4.350 -0.000 0.000 0.263 298 E C 0.514 177.133 176.600 0.031 0.000 1.046 298 E CA 0.084 56.507 56.400 0.040 0.000 0.908 298 E CB 0.248 29.986 29.700 0.064 0.000 0.963 298 E HN 0.836 nan 8.360 nan 0.000 0.431 299 Q N 1.952 121.753 119.800 0.002 0.000 2.230 299 Q HA 0.206 4.546 4.340 -0.000 0.000 0.248 299 Q C -0.180 175.641 176.000 -0.298 0.000 0.915 299 Q CA -0.797 55.007 55.803 0.002 0.000 0.900 299 Q CB 1.137 29.997 28.738 0.204 0.000 1.229 299 Q HN 0.511 nan 8.270 nan 0.000 0.439 300 L N 1.165 122.226 121.223 -0.271 0.000 2.298 300 L HA 0.412 4.752 4.340 -0.000 0.000 0.209 300 L C 0.870 177.542 176.870 -0.331 0.000 1.084 300 L CA 1.561 56.076 54.840 -0.542 0.000 0.816 300 L CB -0.279 41.723 42.059 -0.095 0.000 0.967 300 L HN 1.031 nan 8.230 nan 0.000 0.460 301 G N -0.902 107.761 108.800 -0.228 0.000 2.339 301 G HA2 0.037 3.997 3.960 -0.000 0.000 0.381 301 G HA3 0.037 3.997 3.960 -0.000 0.000 0.381 301 G C -1.382 173.253 174.900 -0.441 0.000 1.400 301 G CA -0.803 44.073 45.100 -0.374 0.000 1.002 301 G HN -0.035 nan 8.290 nan 0.000 0.633 302 Q N 0.046 119.413 119.800 -0.723 0.000 2.314 302 Q HA 0.567 4.907 4.340 -0.000 0.000 0.259 302 Q C 0.216 176.105 176.000 -0.185 0.000 0.951 302 Q CA 0.335 55.768 55.803 -0.616 0.000 0.909 302 Q CB 1.115 29.252 28.738 -1.001 0.000 1.236 302 Q HN 2.518 nan 8.270 nan 0.000 0.444 303 G N 3.492 112.334 108.800 0.070 0.000 3.367 303 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 303 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 303 G C -0.008 174.887 174.900 -0.008 0.000 1.146 303 G CA -0.132 45.014 45.100 0.076 0.000 0.913 303 G HN 0.749 nan 8.290 nan 0.000 0.554 304 K N 0.519 120.915 120.400 -0.007 0.000 2.071 304 K HA -0.243 4.077 4.320 -0.000 0.000 0.217 304 K C 1.941 178.377 176.600 -0.273 0.000 1.054 304 K CA 2.351 58.459 56.287 -0.300 0.000 0.937 304 K CB -0.004 32.434 32.500 -0.102 0.000 0.719 304 K HN 0.445 nan 8.250 nan 0.000 0.454 305 E N 0.146 120.267 120.200 -0.132 0.000 2.502 305 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 305 E C 1.132 177.678 176.600 -0.089 0.000 1.062 305 E CA 0.525 56.865 56.400 -0.100 0.000 0.867 305 E CB -0.065 29.603 29.700 -0.054 0.000 0.888 305 E HN 0.373 nan 8.360 nan 0.000 0.510 306 N N -1.236 117.400 118.700 -0.105 0.000 2.395 306 N HA 0.005 4.745 4.740 -0.000 0.000 0.175 306 N C 1.485 176.952 175.510 -0.072 0.000 1.029 306 N CA 0.653 53.654 53.050 -0.083 0.000 0.897 306 N CB 0.102 38.527 38.487 -0.103 0.000 0.991 306 N HN 0.192 nan 8.380 nan 0.000 0.441 307 A N 0.917 123.651 122.820 -0.144 0.000 1.975 307 A HA 0.023 4.342 4.320 -0.000 0.000 0.215 307 A C 2.330 179.893 177.584 -0.034 0.000 1.170 307 A CA 1.180 53.154 52.037 -0.105 0.000 0.656 307 A CB -0.685 18.104 19.000 -0.353 0.000 0.821 307 A HN 0.406 nan 8.150 nan 0.000 0.449 308 R N -0.562 119.875 120.500 -0.105 0.000 2.096 308 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 308 R C 2.451 178.728 176.300 -0.039 0.000 1.127 308 R CA 2.520 58.574 56.100 -0.077 0.000 0.968 308 R CB -1.749 28.499 30.300 -0.087 0.000 0.861 308 R HN 0.720 nan 8.270 nan 0.000 0.440 309 K N -0.044 120.345 120.400 -0.019 0.000 2.147 309 K HA 0.003 4.322 4.320 -0.000 0.000 0.205 309 K C 1.963 178.579 176.600 0.026 0.000 1.049 309 K CA 1.514 57.799 56.287 -0.004 0.000 0.936 309 K CB -0.895 31.607 32.500 0.003 0.000 0.722 309 K HN 0.610 nan 8.250 nan 0.000 0.446 310 F N 1.042 120.952 119.950 -0.067 0.000 2.098 310 F HA 0.078 4.605 4.527 -0.000 0.000 0.294 310 F C 1.956 177.727 175.800 -0.047 0.000 1.107 310 F CA 1.170 59.142 58.000 -0.047 0.000 1.234 310 F CB -0.152 38.825 39.000 -0.038 0.000 1.002 310 F HN 0.049 nan 8.300 nan 0.000 0.472 311 L N -0.059 121.078 121.223 -0.142 0.000 2.265 311 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 311 L C 2.344 179.074 176.870 -0.232 0.000 1.117 311 L CA 0.582 55.279 54.840 -0.238 0.000 0.782 311 L CB -0.741 41.261 42.059 -0.096 0.000 0.914 311 L HN 0.297 nan 8.230 nan 0.000 0.441 312 L N -0.023 121.097 121.223 -0.172 0.000 1.925 312 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 312 L C 2.775 179.550 176.870 -0.158 0.000 1.082 312 L CA 1.937 56.697 54.840 -0.133 0.000 0.764 312 L CB -0.651 41.356 42.059 -0.087 0.000 0.887 312 L HN 0.354 nan 8.230 nan 0.000 0.432 313 E N -0.314 119.785 120.200 -0.167 0.000 2.110 313 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 313 E C 0.373 176.850 176.600 -0.206 0.000 0.988 313 E CA 0.903 57.210 56.400 -0.154 0.000 0.804 313 E CB -0.528 29.102 29.700 -0.117 0.000 0.745 313 E HN 0.481 nan 8.360 nan 0.000 0.458 314 N N 1.869 120.355 118.700 -0.356 0.000 2.807 314 N HA 0.055 4.795 4.740 -0.000 0.000 0.259 314 N C -0.081 175.261 175.510 -0.280 0.000 1.149 314 N CA 0.154 52.981 53.050 -0.372 0.000 1.042 314 N CB 1.199 39.257 38.487 -0.714 0.000 1.367 314 N HN 0.144 nan 8.380 nan 0.000 0.516 315 T N 0.046 114.495 114.554 -0.174 0.000 2.951 315 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 315 T C 1.580 176.217 174.700 -0.105 0.000 1.073 315 T CA 0.813 62.834 62.100 -0.132 0.000 1.134 315 T CB 0.080 68.890 68.868 -0.096 0.000 0.884 315 T HN 0.558 nan 8.240 nan 0.000 0.479 316 D N 1.731 122.080 120.400 -0.086 0.000 2.092 316 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 316 D C 2.255 178.534 176.300 -0.034 0.000 0.994 316 D CA 1.018 54.992 54.000 -0.044 0.000 0.828 316 D CB -1.062 39.726 40.800 -0.020 0.000 0.963 316 D HN 0.340 nan 8.370 nan 0.000 0.450 317 V N 1.398 121.283 119.914 -0.047 0.000 2.343 317 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 317 V C 2.631 178.650 176.094 -0.124 0.000 1.051 317 V CA 2.566 64.852 62.300 -0.023 0.000 1.036 317 V CB -0.744 31.105 31.823 0.042 0.000 0.654 317 V HN 0.344 nan 8.190 nan 0.000 0.451 318 A N 0.140 122.871 122.820 -0.149 0.000 1.902 318 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 318 A C 1.960 179.464 177.584 -0.133 0.000 1.181 318 A CA 2.238 54.179 52.037 -0.161 0.000 0.623 318 A CB -1.081 17.828 19.000 -0.151 0.000 0.818 318 A HN 0.778 nan 8.150 nan 0.000 0.443 319 N N -0.751 117.890 118.700 -0.097 0.000 2.104 319 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 319 N C 1.927 177.402 175.510 -0.057 0.000 1.024 319 N CA 1.375 54.383 53.050 -0.071 0.000 0.853 319 N CB -0.156 38.301 38.487 -0.049 0.000 1.008 319 N HN 0.753 nan 8.380 nan 0.000 0.424 320 E N 1.279 121.455 120.200 -0.039 0.000 2.072 320 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 320 E C 1.992 178.575 176.600 -0.029 0.000 0.982 320 E CA 0.618 57.025 56.400 0.011 0.000 0.803 320 E CB 0.091 29.847 29.700 0.093 0.000 0.755 320 E HN 0.313 nan 8.360 nan 0.000 0.453 321 I N 1.133 121.609 120.570 -0.158 0.000 2.179 321 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 321 I C 2.693 178.674 176.117 -0.225 0.000 1.088 321 I CA 1.365 62.513 61.300 -0.253 0.000 1.357 321 I CB -0.364 37.399 38.000 -0.394 0.000 1.051 321 I HN 0.265 nan 8.210 nan 0.000 0.409 322 E N 1.575 121.666 120.200 -0.181 0.000 2.077 322 E HA -0.274 4.075 4.350 -0.000 0.000 0.193 322 E C 2.480 178.994 176.600 -0.143 0.000 0.989 322 E CA 1.911 58.211 56.400 -0.168 0.000 0.800 322 E CB 0.024 29.645 29.700 -0.131 0.000 0.746 322 E HN 0.423 nan 8.360 nan 0.000 0.452 323 K N 0.660 121.004 120.400 -0.094 0.000 2.063 323 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 323 K C 2.233 178.808 176.600 -0.042 0.000 1.048 323 K CA 2.313 58.569 56.287 -0.051 0.000 0.928 323 K CB -1.413 31.080 32.500 -0.012 0.000 0.713 323 K HN 0.307 nan 8.250 nan 0.000 0.442 324 K N -0.009 120.364 120.400 -0.046 0.000 2.116 324 K HA 0.367 4.687 4.320 -0.000 0.000 0.203 324 K C 2.619 179.064 176.600 -0.260 0.000 1.052 324 K CA 1.562 57.850 56.287 0.001 0.000 0.952 324 K CB -1.298 31.336 32.500 0.224 0.000 0.729 324 K HN 0.910 nan 8.250 nan 0.000 0.446 325 I N 1.160 121.461 120.570 -0.448 0.000 2.614 325 I HA 0.111 4.281 4.170 -0.000 0.000 0.258 325 I C 2.732 178.673 176.117 -0.292 0.000 1.189 325 I CA 2.427 63.404 61.300 -0.537 0.000 1.462 325 I CB -1.753 35.959 38.000 -0.480 0.000 1.092 325 I HN 0.624 nan 8.210 nan 0.000 0.442 326 K N 0.499 120.791 120.400 -0.179 0.000 2.211 326 K HA 0.212 4.532 4.320 -0.000 0.000 0.201 326 K C 2.203 178.773 176.600 -0.049 0.000 1.052 326 K CA 1.472 57.696 56.287 -0.106 0.000 0.973 326 K CB -1.251 31.199 32.500 -0.084 0.000 0.766 326 K HN 0.921 nan 8.250 nan 0.000 0.466 327 E N 1.345 121.533 120.200 -0.020 0.000 2.208 327 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 327 E C 1.933 178.574 176.600 0.069 0.000 0.988 327 E CA 1.630 58.050 56.400 0.034 0.000 0.828 327 E CB -0.419 29.319 29.700 0.064 0.000 0.763 327 E HN 0.621 nan 8.360 nan 0.000 0.478 328 K N -0.374 120.077 120.400 0.085 0.000 2.486 328 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 328 K C 1.386 178.058 176.600 0.120 0.000 1.033 328 K CA 0.770 57.157 56.287 0.167 0.000 1.004 328 K CB -0.126 32.560 32.500 0.309 0.000 0.798 328 K HN 0.459 nan 8.250 nan 0.000 0.495 329 L N -2.463 118.789 121.223 0.049 0.000 2.862 329 L HA 0.484 4.824 4.340 -0.000 0.000 0.169 329 L C 0.902 177.791 176.870 0.032 0.000 1.164 329 L CA -0.047 54.820 54.840 0.045 0.000 0.858 329 L CB 0.403 42.464 42.059 0.003 0.000 1.329 329 L HN 0.202 nan 8.230 nan 0.000 0.514 330 G N 0.000 108.806 108.800 0.010 0.000 5.446 330 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 330 G CA 0.000 45.105 45.100 0.009 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925