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 2zrj_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 AEIEGEMXXX HVGLQARLMS QALRKMTGAL NNSGTTAIFI NALRXXXXXX DATA SEQUENCE XXXXETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGI 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 0.000 177.587 177.584 0.004 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.486 nan 4.420 nan 0.000 0.270 6 P C -1.464 175.839 177.300 0.006 0.000 1.242 6 P CA 0.729 63.832 63.100 0.006 0.000 0.768 6 P CB 0.738 32.442 31.700 0.006 0.000 0.820 7 D N 1.896 122.300 120.400 0.006 0.000 2.375 7 D HA 0.148 4.787 4.640 -0.001 0.000 0.259 7 D C 1.034 177.339 176.300 0.008 0.000 1.235 7 D CA -0.597 53.407 54.000 0.007 0.000 0.924 7 D CB 0.588 41.391 40.800 0.006 0.000 1.143 7 D HN 0.050 nan 8.370 nan 0.000 0.529 8 R N 1.320 121.825 120.500 0.009 0.000 2.206 8 R HA -0.231 4.109 4.340 -0.001 0.000 0.240 8 R C 1.350 177.656 176.300 0.011 0.000 1.117 8 R CA 1.713 57.819 56.100 0.010 0.000 0.915 8 R CB -0.242 30.065 30.300 0.010 0.000 0.888 8 R HN 0.472 nan 8.270 nan 0.000 0.432 9 E N 0.229 120.436 120.200 0.011 0.000 2.147 9 E HA -0.245 4.104 4.350 -0.001 0.000 0.199 9 E C 2.322 178.929 176.600 0.011 0.000 1.005 9 E CA 2.116 58.523 56.400 0.011 0.000 0.810 9 E CB -0.295 29.411 29.700 0.010 0.000 0.736 9 E HN 0.538 nan 8.360 nan 0.000 0.460 10 K N 0.976 121.382 120.400 0.009 0.000 1.984 10 K HA 0.078 4.397 4.320 -0.001 0.000 0.209 10 K C 2.315 178.921 176.600 0.009 0.000 1.046 10 K CA 1.628 57.920 56.287 0.008 0.000 0.934 10 K CB -1.127 31.378 32.500 0.007 0.000 0.717 10 K HN 0.212 nan 8.250 nan 0.000 0.438 11 A N 0.657 123.482 122.820 0.010 0.000 1.908 11 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 11 A C 2.412 180.004 177.584 0.013 0.000 1.181 11 A CA 1.827 53.871 52.037 0.011 0.000 0.627 11 A CB -0.532 18.475 19.000 0.011 0.000 0.818 11 A HN 0.510 nan 8.150 nan 0.000 0.445 12 L N 0.230 121.461 121.223 0.015 0.000 1.990 12 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 12 L C 2.323 179.204 176.870 0.019 0.000 1.072 12 L CA 2.450 57.301 54.840 0.018 0.000 0.755 12 L CB -0.738 41.332 42.059 0.018 0.000 0.889 12 L HN 0.448 nan 8.230 nan 0.000 0.432 13 E N -0.559 119.650 120.200 0.016 0.000 2.110 13 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 13 E C 2.356 178.964 176.600 0.013 0.000 0.988 13 E CA 1.250 57.659 56.400 0.015 0.000 0.804 13 E CB -0.494 29.214 29.700 0.012 0.000 0.745 13 E HN 0.541 nan 8.360 nan 0.000 0.458 14 L N 0.485 121.714 121.223 0.011 0.000 2.093 14 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 14 L C 2.328 179.204 176.870 0.010 0.000 1.085 14 L CA 1.141 55.986 54.840 0.008 0.000 0.755 14 L CB -0.208 41.855 42.059 0.006 0.000 0.904 14 L HN 0.062 nan 8.230 nan 0.000 0.435 15 A N -0.401 122.429 122.820 0.017 0.000 1.872 15 A HA -0.206 4.114 4.320 -0.001 0.000 0.214 15 A C 2.195 179.798 177.584 0.032 0.000 1.187 15 A CA 1.531 53.582 52.037 0.024 0.000 0.614 15 A CB -0.406 18.612 19.000 0.029 0.000 0.826 15 A HN 0.412 nan 8.150 nan 0.000 0.442 16 M N -0.411 119.208 119.600 0.031 0.000 2.159 16 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 16 M C 2.529 178.847 176.300 0.031 0.000 1.063 16 M CA 1.402 56.725 55.300 0.038 0.000 1.110 16 M CB -0.483 32.137 32.600 0.033 0.000 1.374 16 M HN 0.491 nan 8.290 nan 0.000 0.411 17 A N -0.146 122.685 122.820 0.018 0.000 1.877 17 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 17 A C 2.020 179.601 177.584 -0.005 0.000 1.186 17 A CA 1.842 53.883 52.037 0.007 0.000 0.620 17 A CB -0.722 18.280 19.000 0.002 0.000 0.822 17 A HN 0.433 nan 8.150 nan 0.000 0.443 18 Q N 0.128 119.924 119.800 -0.007 0.000 2.124 18 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 18 Q C 1.717 177.687 176.000 -0.050 0.000 0.977 18 Q CA 1.751 57.535 55.803 -0.032 0.000 0.850 18 Q CB -0.495 28.230 28.738 -0.021 0.000 0.901 18 Q HN 0.713 nan 8.270 nan 0.000 0.429 19 I N 0.125 120.704 120.570 0.016 0.000 2.142 19 I HA -0.264 3.905 4.170 -0.001 0.000 0.240 19 I C 1.596 177.760 176.117 0.077 0.000 1.078 19 I CA 1.486 62.842 61.300 0.093 0.000 1.343 19 I CB -0.306 37.788 38.000 0.157 0.000 1.046 19 I HN 0.186 nan 8.210 nan 0.000 0.405 20 D N 0.742 121.175 120.400 0.055 0.000 2.123 20 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 20 D C 2.109 178.404 176.300 -0.009 0.000 0.992 20 D CA 1.199 55.228 54.000 0.049 0.000 0.833 20 D CB -0.122 40.699 40.800 0.035 0.000 0.954 20 D HN 0.163 nan 8.370 nan 0.000 0.455 21 K N 0.260 120.628 120.400 -0.054 0.000 2.026 21 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 21 K C 1.609 178.104 176.600 -0.175 0.000 1.048 21 K CA 1.437 57.672 56.287 -0.087 0.000 0.929 21 K CB -0.032 32.420 32.500 -0.080 0.000 0.713 21 K HN 0.136 nan 8.250 nan 0.000 0.439 22 N N -1.187 117.308 118.700 -0.342 0.000 2.270 22 N HA -0.090 4.649 4.740 -0.001 0.000 0.181 22 N C 0.718 175.768 175.510 -0.766 0.000 1.016 22 N CA 1.043 53.686 53.050 -0.678 0.000 0.870 22 N CB 0.105 37.904 38.487 -1.147 0.000 0.979 22 N HN 0.123 nan 8.380 nan 0.000 0.431 23 F N -0.790 119.163 119.950 0.005 0.000 2.767 23 F HA 0.420 4.947 4.527 -0.000 0.000 0.323 23 F C 0.910 176.715 175.800 0.009 0.000 1.091 23 F CA -0.144 57.859 58.000 0.005 0.000 1.192 23 F CB 0.789 39.791 39.000 0.004 0.000 1.056 23 F HN -0.117 nan 8.300 nan 0.000 0.571 24 G N 0.656 109.529 108.800 0.121 0.000 2.697 24 G HA2 0.354 4.313 3.960 -0.001 0.000 0.684 24 G HA3 0.354 4.313 3.960 -0.001 0.000 0.684 24 G C -0.525 174.420 174.900 0.075 0.000 1.274 24 G CA -0.798 44.353 45.100 0.085 0.000 0.806 24 G HN 0.274 nan 8.290 nan 0.000 0.644 25 K N -0.202 120.226 120.400 0.048 0.000 2.489 25 K HA 0.688 5.008 4.320 -0.001 0.000 0.278 25 K C 1.975 178.600 176.600 0.042 0.000 1.000 25 K CA 1.467 57.777 56.287 0.038 0.000 1.012 25 K CB 0.544 33.059 32.500 0.026 0.000 0.903 25 K HN 2.795 nan 8.250 nan 0.000 0.485 26 G N 0.637 109.460 108.800 0.038 0.000 2.175 26 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 26 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 26 G C 1.482 176.404 174.900 0.037 0.000 0.982 26 G CA 0.814 45.931 45.100 0.028 0.000 0.641 26 G HN 1.037 nan 8.290 nan 0.000 0.527 27 S N -1.319 114.421 115.700 0.066 0.000 2.447 27 S HA 0.297 4.767 4.470 -0.001 0.000 0.233 27 S C 0.794 175.431 174.600 0.062 0.000 1.006 27 S CA 1.310 59.560 58.200 0.082 0.000 0.957 27 S CB 0.438 63.739 63.200 0.168 0.000 0.773 27 S HN 1.431 nan 8.310 nan 0.000 0.507 28 V N 1.102 121.051 119.914 0.057 0.000 2.891 28 V HA 0.639 4.758 4.120 -0.001 0.000 0.304 28 V C -1.868 174.249 176.094 0.037 0.000 1.171 28 V CA -0.761 61.568 62.300 0.048 0.000 0.943 28 V CB 1.920 33.779 31.823 0.060 0.000 1.037 28 V HN 0.283 nan 8.190 nan 0.000 0.427 29 M N 5.465 125.085 119.600 0.032 0.000 2.578 29 M HA 0.608 5.088 4.480 -0.001 0.000 0.276 29 M C -0.951 175.370 176.300 0.034 0.000 1.245 29 M CA -0.695 54.620 55.300 0.026 0.000 0.871 29 M CB 2.955 35.561 32.600 0.010 0.000 1.722 29 M HN 0.459 nan 8.290 nan 0.000 0.473 30 R N 1.034 121.554 120.500 0.032 0.000 2.308 30 R HA 0.407 4.746 4.340 -0.001 0.000 0.305 30 R C 0.789 177.115 176.300 0.043 0.000 1.053 30 R CA -0.336 55.788 56.100 0.040 0.000 0.957 30 R CB 0.910 31.230 30.300 0.033 0.000 1.022 30 R HN 0.691 nan 8.270 nan 0.000 0.461 31 L N 1.591 122.852 121.223 0.063 0.000 2.189 31 L HA -0.176 4.164 4.340 -0.001 0.000 0.214 31 L C 1.915 178.818 176.870 0.056 0.000 1.097 31 L CA 1.642 56.528 54.840 0.076 0.000 0.764 31 L CB -0.273 41.858 42.059 0.119 0.000 0.900 31 L HN 0.868 nan 8.230 nan 0.000 0.436 32 G N -1.256 107.571 108.800 0.046 0.000 3.088 32 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.217 32 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.217 32 G C 0.343 175.260 174.900 0.028 0.000 1.159 32 G CA -0.325 44.797 45.100 0.037 0.000 0.760 32 G HN 0.155 nan 8.290 nan 0.000 0.550 33 E N 1.611 121.826 120.200 0.025 0.000 2.465 33 E HA 0.082 4.431 4.350 -0.001 0.000 0.260 33 E C -0.105 176.504 176.600 0.016 0.000 0.980 33 E CA 0.052 56.464 56.400 0.019 0.000 0.927 33 E CB 0.384 30.094 29.700 0.017 0.000 0.934 33 E HN 0.014 nan 8.360 nan 0.000 0.459 34 E N 3.277 123.485 120.200 0.014 0.000 2.052 34 E HA 0.102 4.451 4.350 -0.001 0.000 0.283 34 E C -0.731 175.875 176.600 0.009 0.000 1.071 34 E CA -0.380 56.026 56.400 0.011 0.000 0.851 34 E CB 1.094 30.800 29.700 0.010 0.000 1.066 34 E HN 0.357 nan 8.360 nan 0.000 0.396 35 V N 3.734 123.653 119.914 0.007 0.000 2.585 35 V HA 0.251 4.370 4.120 -0.001 0.000 0.296 35 V C 0.799 176.896 176.094 0.005 0.000 1.035 35 V CA 0.739 63.042 62.300 0.006 0.000 1.084 35 V CB 0.624 32.449 31.823 0.003 0.000 0.953 35 V HN 0.743 nan 8.190 nan 0.000 0.483 36 R N 5.451 125.954 120.500 0.006 0.000 2.748 36 R HA 0.425 4.764 4.340 -0.001 0.000 0.395 36 R C 0.057 176.360 176.300 0.005 0.000 1.128 36 R CA -0.346 55.757 56.100 0.005 0.000 1.042 36 R CB 0.199 30.503 30.300 0.006 0.000 1.392 36 R HN 0.794 nan 8.270 nan 0.000 0.582 37 Q N 0.348 120.151 119.800 0.005 0.000 2.626 37 Q HA 0.228 4.567 4.340 -0.001 0.000 0.239 37 Q C -2.025 173.978 176.000 0.004 0.000 1.101 37 Q CA -2.001 53.805 55.803 0.005 0.000 0.918 37 Q CB 1.667 30.409 28.738 0.007 0.000 1.151 37 Q HN 0.189 nan 8.270 nan 0.000 0.531 38 P HA -0.245 nan 4.420 nan 0.000 0.218 38 P C 1.398 178.699 177.300 0.002 0.000 1.152 38 P CA 2.542 65.643 63.100 0.002 0.000 0.857 38 P CB -0.098 31.603 31.700 0.002 0.000 0.787 39 I N -3.831 116.742 120.570 0.004 0.000 4.908 39 I HA -0.324 3.845 4.170 -0.001 0.000 0.038 39 I C 0.563 176.682 176.117 0.004 0.000 0.635 39 I CA 1.597 62.901 61.300 0.005 0.000 0.202 39 I CB -2.008 35.996 38.000 0.007 0.000 0.318 39 I HN 0.159 nan 8.210 nan 0.000 0.150 40 S N -0.372 115.330 115.700 0.003 0.000 2.579 40 S HA 0.800 5.269 4.470 -0.001 0.000 0.290 40 S C -0.651 173.949 174.600 0.001 0.000 1.123 40 S CA 0.366 58.567 58.200 0.001 0.000 0.894 40 S CB 1.327 64.528 63.200 0.003 0.000 1.095 40 S HN 2.592 nan 8.310 nan 0.000 0.450 41 V N 0.084 119.997 119.914 -0.002 0.000 3.159 41 V HA 0.751 4.870 4.120 -0.001 0.000 0.308 41 V C -1.380 174.711 176.094 -0.006 0.000 1.190 41 V CA -1.020 61.278 62.300 -0.003 0.000 1.037 41 V CB 1.917 33.737 31.823 -0.005 0.000 1.060 41 V HN 0.839 nan 8.190 nan 0.000 0.437 42 I N 2.058 122.624 120.570 -0.007 0.000 2.405 42 I HA 0.438 4.607 4.170 -0.001 0.000 0.280 42 I C -2.533 173.575 176.117 -0.016 0.000 1.027 42 I CA -1.951 59.343 61.300 -0.009 0.000 1.161 42 I CB 1.846 39.844 38.000 -0.004 0.000 1.300 42 I HN 0.445 nan 8.210 nan 0.000 0.463 43 P HA -0.098 nan 4.420 nan 0.000 0.261 43 P C 0.980 178.249 177.300 -0.052 0.000 1.165 43 P CA 0.551 63.627 63.100 -0.041 0.000 0.759 43 P CB 0.664 32.336 31.700 -0.047 0.000 0.772 44 T N 2.466 116.976 114.554 -0.072 0.000 2.962 44 T HA 0.032 4.381 4.350 -0.001 0.000 0.270 44 T C 1.439 176.031 174.700 -0.180 0.000 1.088 44 T CA 1.725 63.769 62.100 -0.094 0.000 1.127 44 T CB -0.845 67.965 68.868 -0.095 0.000 0.883 44 T HN 0.699 nan 8.240 nan 0.000 0.493 45 G N 0.050 108.698 108.800 -0.254 0.000 2.213 45 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.226 45 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.226 45 G C 0.307 174.865 174.900 -0.570 0.000 0.992 45 G CA 0.418 45.218 45.100 -0.500 0.000 0.632 45 G HN 0.890 nan 8.290 nan 0.000 0.511 46 S N 0.126 115.557 115.700 -0.448 0.000 2.707 46 S HA 0.649 5.119 4.470 -0.001 0.000 0.312 46 S C 1.649 176.134 174.600 -0.191 0.000 1.116 46 S CA -0.209 57.739 58.200 -0.420 0.000 1.078 46 S CB 0.626 63.443 63.200 -0.639 0.000 0.997 46 S HN 0.364 nan 8.310 nan 0.000 0.477 47 I N 3.969 124.458 120.570 -0.134 0.000 2.151 47 I HA -0.204 3.966 4.170 -0.001 0.000 0.243 47 I C 2.770 178.878 176.117 -0.015 0.000 1.080 47 I CA 1.746 63.006 61.300 -0.067 0.000 1.339 47 I CB -0.615 37.353 38.000 -0.053 0.000 1.039 47 I HN 0.797 nan 8.210 nan 0.000 0.409 48 S N 1.446 117.156 115.700 0.018 0.000 2.370 48 S HA -0.214 4.255 4.470 -0.001 0.000 0.226 48 S C 2.039 176.681 174.600 0.069 0.000 1.033 48 S CA 1.193 59.432 58.200 0.065 0.000 1.011 48 S CB -0.922 62.338 63.200 0.099 0.000 0.852 48 S HN 0.374 nan 8.310 nan 0.000 0.457 49 L N 2.464 123.730 121.223 0.072 0.000 2.083 49 L HA -0.048 4.292 4.340 -0.001 0.000 0.209 49 L C 1.692 178.576 176.870 0.023 0.000 1.083 49 L CA 2.031 56.913 54.840 0.070 0.000 0.752 49 L CB -1.076 41.028 42.059 0.074 0.000 0.899 49 L HN 0.144 nan 8.230 nan 0.000 0.433 50 D N -0.848 119.547 120.400 -0.008 0.000 2.123 50 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 50 D C 2.314 178.618 176.300 0.006 0.000 0.992 50 D CA 1.632 55.625 54.000 -0.013 0.000 0.833 50 D CB -0.220 40.562 40.800 -0.030 0.000 0.954 50 D HN 0.289 nan 8.370 nan 0.000 0.455 51 V N 1.408 121.335 119.914 0.021 0.000 2.270 51 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 51 V C 2.571 178.688 176.094 0.037 0.000 1.043 51 V CA 1.711 64.033 62.300 0.036 0.000 1.014 51 V CB -0.910 30.952 31.823 0.065 0.000 0.645 51 V HN 0.178 nan 8.190 nan 0.000 0.447 52 A N -0.259 122.588 122.820 0.045 0.000 1.997 52 A HA -0.228 4.091 4.320 -0.001 0.000 0.221 52 A C 2.177 179.774 177.584 0.021 0.000 1.172 52 A CA 2.011 54.073 52.037 0.042 0.000 0.645 52 A CB -0.660 18.371 19.000 0.051 0.000 0.813 52 A HN 0.533 nan 8.150 nan 0.000 0.454 53 L N -1.684 119.548 121.223 0.015 0.000 2.376 53 L HA 0.062 4.401 4.340 -0.001 0.000 0.219 53 L C 2.113 178.981 176.870 -0.002 0.000 1.133 53 L CA 0.716 55.557 54.840 0.001 0.000 0.816 53 L CB -0.299 41.761 42.059 0.001 0.000 0.933 53 L HN 0.624 nan 8.230 nan 0.000 0.449 54 G N 0.882 109.685 108.800 0.006 0.000 2.284 54 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.261 54 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.261 54 G C 0.916 175.817 174.900 0.002 0.000 0.997 54 G CA 0.728 45.831 45.100 0.005 0.000 0.621 54 G HN 0.541 nan 8.290 nan 0.000 0.534 55 I N -3.083 117.487 120.570 -0.000 0.000 4.025 55 I HA 0.597 4.766 4.170 -0.001 0.000 0.336 55 I C 1.559 177.674 176.117 -0.003 0.000 1.390 55 I CA 0.580 61.879 61.300 -0.001 0.000 1.099 55 I CB 0.456 38.455 38.000 -0.001 0.000 1.049 55 I HN 1.186 nan 8.210 nan 0.000 0.394 56 G N 0.988 109.786 108.800 -0.004 0.000 2.175 56 G HA2 0.001 3.960 3.960 -0.001 0.000 0.244 56 G HA3 0.001 3.960 3.960 -0.001 0.000 0.244 56 G C 0.391 175.282 174.900 -0.016 0.000 0.982 56 G CA -0.165 44.929 45.100 -0.010 0.000 0.641 56 G HN 1.296 nan 8.290 nan 0.000 0.527 57 G N -1.478 107.314 108.800 -0.013 0.000 2.327 57 G HA2 0.497 4.456 3.960 -0.001 0.000 0.291 57 G HA3 0.497 4.456 3.960 -0.001 0.000 0.291 57 G C -0.677 174.219 174.900 -0.007 0.000 1.290 57 G CA -0.501 44.590 45.100 -0.015 0.000 0.857 57 G HN 0.885 nan 8.290 nan 0.000 0.520 58 L N 2.355 123.575 121.223 -0.005 0.000 2.416 58 L HA 0.325 4.665 4.340 -0.001 0.000 0.272 58 L C -1.548 175.325 176.870 0.005 0.000 1.161 58 L CA -1.387 53.455 54.840 0.003 0.000 0.845 58 L CB 0.884 42.947 42.059 0.006 0.000 1.119 58 L HN 0.342 nan 8.230 nan 0.000 0.464 59 P HA 0.124 nan 4.420 nan 0.000 0.271 59 P C -0.836 176.472 177.300 0.014 0.000 1.218 59 P CA -0.287 62.821 63.100 0.012 0.000 0.780 59 P CB 0.789 32.499 31.700 0.017 0.000 0.901 60 R N 0.940 121.447 120.500 0.012 0.000 2.500 60 R HA 0.406 4.745 4.340 -0.001 0.000 0.275 60 R C 1.202 177.513 176.300 0.018 0.000 1.051 60 R CA 0.292 56.399 56.100 0.011 0.000 1.088 60 R CB 0.122 30.426 30.300 0.007 0.000 1.063 60 R HN 0.847 nan 8.270 nan 0.000 0.511 61 G N 1.477 110.288 108.800 0.017 0.000 2.168 61 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 61 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 61 G C -0.002 174.921 174.900 0.039 0.000 0.997 61 G CA 0.208 45.322 45.100 0.024 0.000 0.708 61 G HN 0.397 nan 8.290 nan 0.000 0.520 62 R N -0.993 119.533 120.500 0.043 0.000 2.892 62 R HA 0.657 4.996 4.340 -0.001 0.000 0.265 62 R C -0.077 176.273 176.300 0.085 0.000 1.025 62 R CA -0.885 55.255 56.100 0.065 0.000 0.982 62 R CB 1.447 31.782 30.300 0.059 0.000 1.185 62 R HN 0.136 nan 8.270 nan 0.000 0.484 63 V N 2.983 122.973 119.914 0.126 0.000 2.461 63 V HA 0.256 4.375 4.120 -0.001 0.000 0.275 63 V C 0.093 176.288 176.094 0.168 0.000 1.047 63 V CA -0.292 62.121 62.300 0.188 0.000 0.955 63 V CB 0.915 32.877 31.823 0.233 0.000 0.988 63 V HN 0.423 nan 8.190 nan 0.000 0.471 64 I N 4.309 124.987 120.570 0.180 0.000 2.509 64 I HA 0.455 4.625 4.170 -0.001 0.000 0.293 64 I C -0.061 176.179 176.117 0.205 0.000 1.020 64 I CA -0.346 61.039 61.300 0.142 0.000 1.088 64 I CB 1.899 39.946 38.000 0.078 0.000 1.267 64 I HN 0.687 nan 8.210 nan 0.000 0.430 65 E N 6.463 126.769 120.200 0.176 0.000 2.187 65 E HA 0.623 4.972 4.350 -0.001 0.000 0.268 65 E C -1.458 175.236 176.600 0.156 0.000 0.896 65 E CA -0.494 56.033 56.400 0.212 0.000 0.766 65 E CB 1.351 31.180 29.700 0.215 0.000 1.142 65 E HN 0.521 nan 8.360 nan 0.000 0.408 66 I N 6.323 126.983 120.570 0.149 0.000 2.466 66 I HA 0.257 4.427 4.170 -0.001 0.000 0.279 66 I C -0.951 175.235 176.117 0.114 0.000 1.033 66 I CA -0.895 60.443 61.300 0.064 0.000 1.123 66 I CB 0.348 38.384 38.000 0.059 0.000 1.237 66 I HN 0.510 nan 8.210 nan 0.000 0.460 67 Y N 4.451 124.786 120.300 0.057 0.000 2.621 67 Y HA 0.999 5.549 4.550 0.001 0.000 0.334 67 Y C 0.179 176.103 175.900 0.041 0.000 1.074 67 Y CA -1.193 56.934 58.100 0.046 0.000 1.149 67 Y CB 1.662 40.141 38.460 0.032 0.000 1.302 67 Y HN 0.620 nan 8.280 nan 0.000 0.501 68 G N 0.155 109.150 108.800 0.324 0.000 2.359 68 G HA2 0.295 4.254 3.960 -0.001 0.000 0.314 68 G HA3 0.295 4.254 3.960 -0.001 0.000 0.314 68 G C -3.511 171.467 174.900 0.131 0.000 1.364 68 G CA -1.309 43.910 45.100 0.199 0.000 0.978 68 G HN 0.565 nan 8.290 nan 0.000 0.615 69 P HA 0.285 nan 4.420 nan 0.000 0.271 69 P C 0.192 177.526 177.300 0.057 0.000 1.233 69 P CA -0.132 63.006 63.100 0.064 0.000 0.789 69 P CB 0.360 32.089 31.700 0.048 0.000 0.951 70 E N -0.017 120.211 120.200 0.046 0.000 2.404 70 E HA 0.202 4.551 4.350 -0.001 0.000 0.261 70 E C -0.408 176.215 176.600 0.038 0.000 1.074 70 E CA -0.434 55.992 56.400 0.043 0.000 0.917 70 E CB -0.197 29.523 29.700 0.033 0.000 0.965 70 E HN 0.337 nan 8.360 nan 0.000 0.433 71 S N 0.636 116.360 115.700 0.039 0.000 3.586 71 S HA -0.240 4.229 4.470 -0.001 0.000 0.309 71 S C 1.032 175.659 174.600 0.044 0.000 1.195 71 S CA 0.949 59.172 58.200 0.038 0.000 0.895 71 S CB -2.186 61.034 63.200 0.033 0.000 0.983 71 S HN 0.888 nan 8.310 nan 0.000 0.563 72 S N -0.018 115.711 115.700 0.048 0.000 2.503 72 S HA 0.538 5.007 4.470 -0.001 0.000 0.217 72 S C 1.750 176.385 174.600 0.058 0.000 0.999 72 S CA 0.896 59.118 58.200 0.038 0.000 0.914 72 S CB -0.017 63.204 63.200 0.034 0.000 0.782 72 S HN 2.173 nan 8.310 nan 0.000 0.520 73 G N 0.707 109.564 108.800 0.094 0.000 2.168 73 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.197 73 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.197 73 G C 0.887 175.890 174.900 0.173 0.000 0.997 73 G CA 0.511 45.705 45.100 0.156 0.000 0.658 73 G HN 0.463 nan 8.290 nan 0.000 0.513 74 K N -0.077 120.399 120.400 0.127 0.000 1.991 74 K HA -0.089 4.230 4.320 -0.001 0.000 0.212 74 K C 2.532 179.215 176.600 0.139 0.000 1.049 74 K CA 1.992 58.351 56.287 0.120 0.000 0.932 74 K CB -0.514 32.045 32.500 0.098 0.000 0.717 74 K HN 0.275 nan 8.250 nan 0.000 0.441 75 T N 1.014 115.656 114.554 0.146 0.000 2.737 75 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 75 T C 1.955 176.774 174.700 0.199 0.000 1.040 75 T CA 1.909 64.114 62.100 0.175 0.000 1.142 75 T CB -0.448 68.525 68.868 0.175 0.000 0.861 75 T HN 0.321 nan 8.240 nan 0.000 0.456 76 T N 1.818 116.510 114.554 0.228 0.000 2.652 76 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 76 T C 2.180 177.010 174.700 0.216 0.000 1.039 76 T CA 1.269 63.524 62.100 0.259 0.000 1.153 76 T CB -0.620 68.440 68.868 0.319 0.000 0.863 76 T HN 0.178 nan 8.240 nan 0.000 0.428 77 V N 1.857 121.891 119.914 0.200 0.000 2.287 77 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 77 V C 2.907 179.073 176.094 0.120 0.000 1.053 77 V CA 1.799 64.184 62.300 0.142 0.000 1.027 77 V CB -1.346 30.542 31.823 0.107 0.000 0.646 77 V HN 0.553 nan 8.190 nan 0.000 0.447 78 A N -0.207 122.682 122.820 0.115 0.000 1.892 78 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 78 A C 2.237 179.880 177.584 0.098 0.000 1.188 78 A CA 2.085 54.181 52.037 0.098 0.000 0.631 78 A CB -0.600 18.470 19.000 0.115 0.000 0.822 78 A HN 0.513 nan 8.150 nan 0.000 0.447 79 L N -1.969 119.308 121.223 0.089 0.000 2.056 79 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 79 L C 2.583 179.415 176.870 -0.063 0.000 1.078 79 L CA 1.792 56.634 54.840 0.003 0.000 0.749 79 L CB -0.778 41.242 42.059 -0.066 0.000 0.901 79 L HN 0.516 nan 8.230 nan 0.000 0.433 80 H N -0.553 118.494 119.070 -0.038 0.000 2.353 80 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 80 H C 2.315 177.612 175.328 -0.052 0.000 1.090 80 H CA 1.390 57.396 56.048 -0.070 0.000 1.327 80 H CB 0.023 29.725 29.762 -0.100 0.000 1.383 80 H HN 0.362 nan 8.280 nan 0.000 0.508 81 A N 0.222 123.099 122.820 0.096 0.000 1.883 81 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 81 A C 2.589 180.190 177.584 0.028 0.000 1.186 81 A CA 1.845 53.908 52.037 0.043 0.000 0.624 81 A CB -0.952 18.067 19.000 0.031 0.000 0.822 81 A HN 0.250 nan 8.150 nan 0.000 0.444 82 V N -0.160 119.771 119.914 0.029 0.000 2.255 82 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 82 V C 3.095 179.190 176.094 0.001 0.000 1.051 82 V CA 2.079 64.392 62.300 0.021 0.000 1.018 82 V CB -1.352 30.496 31.823 0.041 0.000 0.641 82 V HN 0.653 nan 8.190 nan 0.000 0.445 83 A N 0.536 123.347 122.820 -0.015 0.000 1.903 83 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 83 A C 2.030 179.608 177.584 -0.010 0.000 1.191 83 A CA 2.462 54.482 52.037 -0.028 0.000 0.638 83 A CB -0.783 18.185 19.000 -0.053 0.000 0.823 83 A HN 0.628 nan 8.150 nan 0.000 0.451 84 N N 0.102 118.805 118.700 0.006 0.000 2.188 84 N HA -0.036 4.703 4.740 -0.001 0.000 0.184 84 N C 1.795 177.301 175.510 -0.005 0.000 1.018 84 N CA 1.454 54.504 53.050 -0.000 0.000 0.858 84 N CB -0.600 37.887 38.487 -0.000 0.000 0.989 84 N HN 0.493 nan 8.380 nan 0.000 0.426 85 A N 0.972 123.791 122.820 -0.002 0.000 2.015 85 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 85 A C 2.137 179.718 177.584 -0.006 0.000 1.163 85 A CA 1.034 53.069 52.037 -0.004 0.000 0.646 85 A CB -0.333 18.666 19.000 -0.001 0.000 0.806 85 A HN 0.306 nan 8.150 nan 0.000 0.448 86 Q N -0.785 119.011 119.800 -0.008 0.000 2.096 86 Q HA 0.000 4.340 4.340 -0.001 0.000 0.197 86 Q C 2.417 178.410 176.000 -0.013 0.000 0.964 86 Q CA 1.067 56.864 55.803 -0.010 0.000 0.838 86 Q CB -0.327 28.402 28.738 -0.014 0.000 0.906 86 Q HN 0.658 nan 8.270 nan 0.000 0.444 87 A N 1.112 123.924 122.820 -0.014 0.000 2.024 87 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 87 A C 2.053 179.629 177.584 -0.013 0.000 1.164 87 A CA 1.533 53.561 52.037 -0.015 0.000 0.643 87 A CB -0.482 18.508 19.000 -0.016 0.000 0.806 87 A HN 0.356 nan 8.150 nan 0.000 0.451 88 A N -1.687 121.126 122.820 -0.011 0.000 2.276 88 A HA 0.430 4.749 4.320 -0.001 0.000 0.212 88 A C 1.655 179.234 177.584 -0.009 0.000 1.230 88 A CA 1.044 53.075 52.037 -0.010 0.000 0.844 88 A CB -1.089 17.906 19.000 -0.009 0.000 0.860 88 A HN 1.873 nan 8.150 nan 0.000 0.486 89 G N -1.722 107.072 108.800 -0.009 0.000 2.143 89 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.249 89 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.249 89 G C 0.655 175.551 174.900 -0.006 0.000 0.981 89 G CA 0.272 45.367 45.100 -0.008 0.000 0.665 89 G HN 1.374 nan 8.290 nan 0.000 0.528 90 G N -0.757 108.039 108.800 -0.006 0.000 2.476 90 G HA2 0.632 4.592 3.960 -0.001 0.000 0.286 90 G HA3 0.632 4.592 3.960 -0.001 0.000 0.286 90 G C 0.032 174.929 174.900 -0.004 0.000 1.177 90 G CA -0.764 44.334 45.100 -0.005 0.000 0.870 90 G HN 0.607 nan 8.290 nan 0.000 0.528 91 I N 0.743 121.312 120.570 -0.002 0.000 2.392 91 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 91 I C 0.497 176.616 176.117 0.003 0.000 0.985 91 I CA -0.628 60.672 61.300 -0.000 0.000 1.221 91 I CB 1.968 39.968 38.000 -0.000 0.000 1.366 91 I HN 0.524 nan 8.210 nan 0.000 0.467 92 A N 4.733 127.559 122.820 0.010 0.000 2.355 92 A HA 0.937 5.256 4.320 -0.001 0.000 0.324 92 A C -0.721 176.885 177.584 0.037 0.000 1.117 92 A CA -0.528 51.522 52.037 0.021 0.000 0.785 92 A CB 1.511 20.529 19.000 0.031 0.000 1.254 92 A HN 0.798 nan 8.150 nan 0.000 0.453 93 A N 0.733 123.576 122.820 0.039 0.000 2.401 93 A HA 0.805 5.124 4.320 -0.001 0.000 0.310 93 A C -1.416 176.230 177.584 0.102 0.000 1.075 93 A CA -0.392 51.680 52.037 0.058 0.000 0.746 93 A CB 0.975 19.983 19.000 0.013 0.000 1.277 93 A HN 1.328 nan 8.150 nan 0.000 0.425 94 F N 3.102 123.034 119.950 -0.031 0.000 2.577 94 F HA 0.488 5.014 4.527 -0.001 0.000 0.344 94 F C -0.830 174.959 175.800 -0.019 0.000 1.145 94 F CA -0.785 57.197 58.000 -0.029 0.000 0.996 94 F CB 1.174 40.166 39.000 -0.014 0.000 1.248 94 F HN 0.366 nan 8.300 nan 0.000 0.447 95 I N 4.528 124.975 120.570 -0.206 0.000 2.294 95 I HA 0.117 4.287 4.170 -0.001 0.000 0.295 95 I C -0.238 175.845 176.117 -0.057 0.000 1.098 95 I CA -0.183 61.069 61.300 -0.079 0.000 1.277 95 I CB 0.221 38.148 38.000 -0.123 0.000 1.434 95 I HN 0.493 nan 8.210 nan 0.000 0.498 96 D N 5.547 126.069 120.400 0.202 0.000 2.317 96 D HA 0.519 5.158 4.640 -0.001 0.000 0.234 96 D C 0.466 176.888 176.300 0.204 0.000 1.112 96 D CA -0.311 53.867 54.000 0.297 0.000 0.840 96 D CB 1.502 42.594 40.800 0.487 0.000 1.078 96 D HN 0.582 nan 8.370 nan 0.000 0.486 97 A N 3.944 126.813 122.820 0.081 0.000 2.508 97 A HA 0.162 4.481 4.320 -0.001 0.000 0.257 97 A C 1.263 178.688 177.584 -0.265 0.000 1.226 97 A CA -0.198 51.823 52.037 -0.026 0.000 0.947 97 A CB 0.261 19.256 19.000 -0.009 0.000 1.079 97 A HN 0.491 nan 8.150 nan 0.000 0.531 98 E N -0.523 119.554 120.200 -0.205 0.000 2.330 98 E HA 0.071 4.420 4.350 -0.001 0.000 0.200 98 E C -0.475 175.954 176.600 -0.286 0.000 0.922 98 E CA 0.307 56.558 56.400 -0.249 0.000 0.935 98 E CB 0.030 29.715 29.700 -0.026 0.000 0.917 98 E HN 0.593 nan 8.360 nan 0.000 0.491 99 H N -0.953 118.169 119.070 0.085 0.000 2.882 99 H HA -0.151 4.405 4.556 0.000 0.000 0.314 99 H C 0.614 175.964 175.328 0.037 0.000 1.270 99 H CA 0.747 56.826 56.048 0.053 0.000 1.165 99 H CB -2.323 27.460 29.762 0.036 0.000 1.436 99 H HN 0.271 nan 8.280 nan 0.000 0.431 100 A N -0.416 122.481 122.820 0.129 0.000 2.138 100 A HA 0.252 4.571 4.320 -0.001 0.000 0.203 100 A C 1.127 178.732 177.584 0.035 0.000 1.286 100 A CA 0.108 52.188 52.037 0.072 0.000 0.929 100 A CB 0.619 19.658 19.000 0.064 0.000 0.975 100 A HN 0.187 nan 8.150 nan 0.000 0.480 101 L N 1.632 122.861 121.223 0.010 0.000 2.653 101 L HA 0.048 4.387 4.340 -0.001 0.000 0.288 101 L C -0.474 176.356 176.870 -0.066 0.000 1.243 101 L CA 0.700 55.478 54.840 -0.103 0.000 0.906 101 L CB 0.088 41.921 42.059 -0.377 0.000 1.154 101 L HN 0.289 nan 8.230 nan 0.000 0.498 102 D N 7.258 127.640 120.400 -0.030 0.000 2.462 102 D HA 0.291 4.931 4.640 -0.001 0.000 0.249 102 D C -1.798 174.510 176.300 0.014 0.000 1.117 102 D CA -1.997 52.005 54.000 0.003 0.000 0.900 102 D CB 1.379 42.195 40.800 0.027 0.000 1.039 102 D HN 0.390 nan 8.370 nan 0.000 0.516 103 P HA -0.175 nan 4.420 nan 0.000 0.217 103 P C 0.986 178.271 177.300 -0.025 0.000 1.148 103 P CA 0.853 63.919 63.100 -0.056 0.000 0.828 103 P CB 0.690 32.349 31.700 -0.067 0.000 0.783 104 E N -0.931 119.273 120.200 0.007 0.000 2.106 104 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 104 E C 2.058 178.686 176.600 0.046 0.000 0.984 104 E CA 0.909 57.318 56.400 0.016 0.000 0.806 104 E CB -0.993 28.721 29.700 0.025 0.000 0.750 104 E HN 0.389 nan 8.360 nan 0.000 0.458 105 Y N 0.972 121.240 120.300 -0.053 0.000 2.263 105 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 105 Y C 2.144 177.997 175.900 -0.078 0.000 1.130 105 Y CA 1.328 59.396 58.100 -0.052 0.000 1.179 105 Y CB -0.377 38.059 38.460 -0.041 0.000 0.998 105 Y HN -0.010 nan 8.280 nan 0.000 0.532 106 A N 0.492 123.240 122.820 -0.120 0.000 1.933 106 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 106 A C 2.207 179.653 177.584 -0.230 0.000 1.175 106 A CA 1.861 53.760 52.037 -0.230 0.000 0.628 106 A CB -0.528 18.392 19.000 -0.134 0.000 0.814 106 A HN 0.514 nan 8.150 nan 0.000 0.444 107 K N -0.354 119.956 120.400 -0.150 0.000 2.057 107 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 107 K C 2.147 178.657 176.600 -0.150 0.000 1.049 107 K CA 1.575 57.789 56.287 -0.122 0.000 0.931 107 K CB -0.155 32.300 32.500 -0.076 0.000 0.714 107 K HN 0.420 nan 8.250 nan 0.000 0.440 108 K N 1.005 121.299 120.400 -0.176 0.000 2.152 108 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 108 K C 1.436 177.890 176.600 -0.243 0.000 1.048 108 K CA 1.029 57.209 56.287 -0.177 0.000 0.933 108 K CB 0.018 32.423 32.500 -0.158 0.000 0.721 108 K HN 0.114 nan 8.250 nan 0.000 0.447 109 L N -0.222 120.765 121.223 -0.393 0.000 2.645 109 L HA 0.120 4.459 4.340 -0.001 0.000 0.235 109 L C 0.993 177.699 176.870 -0.272 0.000 1.150 109 L CA 0.407 54.975 54.840 -0.453 0.000 0.911 109 L CB -0.027 41.553 42.059 -0.799 0.000 1.077 109 L HN 0.475 nan 8.230 nan 0.000 0.438 110 G N -0.086 108.605 108.800 -0.182 0.000 2.159 110 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.256 110 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.256 110 G C 0.270 175.110 174.900 -0.100 0.000 0.977 110 G CA 0.015 45.048 45.100 -0.111 0.000 0.652 110 G HN 0.135 nan 8.290 nan 0.000 0.531 111 V N 1.100 120.937 119.914 -0.129 0.000 2.637 111 V HA 0.374 4.493 4.120 -0.001 0.000 0.296 111 V C 0.634 176.683 176.094 -0.075 0.000 1.046 111 V CA 0.412 62.654 62.300 -0.097 0.000 1.066 111 V CB 1.655 33.410 31.823 -0.112 0.000 0.968 111 V HN 0.391 nan 8.190 nan 0.000 0.483 112 D N 3.269 123.637 120.400 -0.054 0.000 2.494 112 D HA 0.137 4.776 4.640 -0.001 0.000 0.217 112 D C 1.462 177.736 176.300 -0.043 0.000 1.153 112 D CA 0.231 54.204 54.000 -0.044 0.000 0.954 112 D CB 0.999 41.779 40.800 -0.033 0.000 1.034 112 D HN 0.722 nan 8.370 nan 0.000 0.518 113 T N 0.444 114.966 114.554 -0.053 0.000 2.684 113 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 113 T C 1.307 175.982 174.700 -0.042 0.000 1.036 113 T CA 1.099 63.165 62.100 -0.056 0.000 1.148 113 T CB -0.185 68.645 68.868 -0.063 0.000 0.863 113 T HN 0.226 nan 8.240 nan 0.000 0.436 114 D N 1.505 121.884 120.400 -0.035 0.000 2.228 114 D HA -0.044 4.596 4.640 -0.001 0.000 0.203 114 D C 2.124 178.412 176.300 -0.020 0.000 0.988 114 D CA 1.250 55.235 54.000 -0.026 0.000 0.864 114 D CB -0.379 40.407 40.800 -0.023 0.000 0.928 114 D HN 0.463 nan 8.370 nan 0.000 0.469 115 S N -0.195 115.493 115.700 -0.019 0.000 2.575 115 S HA 0.068 4.538 4.470 -0.001 0.000 0.215 115 S C 0.643 175.239 174.600 -0.007 0.000 0.966 115 S CA -0.501 57.692 58.200 -0.012 0.000 0.911 115 S CB 0.353 63.546 63.200 -0.012 0.000 0.780 115 S HN 0.119 nan 8.310 nan 0.000 0.514 116 L N 2.959 124.175 121.223 -0.011 0.000 2.361 116 L HA 0.314 4.654 4.340 -0.001 0.000 0.278 116 L C -0.736 176.142 176.870 0.013 0.000 1.113 116 L CA -0.166 54.675 54.840 0.001 0.000 0.849 116 L CB 0.098 42.147 42.059 -0.018 0.000 1.155 116 L HN 0.013 nan 8.230 nan 0.000 0.452 117 L N 6.166 127.408 121.223 0.032 0.000 2.331 117 L HA 0.444 4.783 4.340 -0.001 0.000 0.278 117 L C -0.303 176.612 176.870 0.075 0.000 1.106 117 L CA 0.344 55.208 54.840 0.039 0.000 0.824 117 L CB 1.362 43.441 42.059 0.033 0.000 1.142 117 L HN 0.369 nan 8.230 nan 0.000 0.443 118 V N 1.979 121.933 119.914 0.066 0.000 2.735 118 V HA 0.745 4.864 4.120 -0.001 0.000 0.310 118 V C -0.393 175.754 176.094 0.088 0.000 1.061 118 V CA -0.615 61.748 62.300 0.105 0.000 0.913 118 V CB 2.053 33.904 31.823 0.047 0.000 1.005 118 V HN 0.735 nan 8.190 nan 0.000 0.428 119 S N 3.428 119.201 115.700 0.122 0.000 2.575 119 S HA 0.530 4.999 4.470 -0.001 0.000 0.278 119 S C -1.107 173.561 174.600 0.113 0.000 1.139 119 S CA -0.612 57.640 58.200 0.086 0.000 0.954 119 S CB 1.800 65.037 63.200 0.062 0.000 1.054 119 S HN 0.753 nan 8.310 nan 0.000 0.483 120 Q N 3.985 123.841 119.800 0.093 0.000 2.571 120 Q HA 0.343 4.683 4.340 -0.001 0.000 0.243 120 Q C -2.472 173.591 176.000 0.106 0.000 1.055 120 Q CA -1.779 54.102 55.803 0.129 0.000 0.815 120 Q CB 1.088 29.873 28.738 0.078 0.000 1.151 120 Q HN 0.483 nan 8.270 nan 0.000 0.519 121 P HA -0.042 nan 4.420 nan 0.000 0.269 121 P C -0.052 177.297 177.300 0.080 0.000 1.217 121 P CA -0.031 63.114 63.100 0.074 0.000 0.783 121 P CB 0.833 32.569 31.700 0.060 0.000 0.898 122 D N -1.038 119.395 120.400 0.056 0.000 2.305 122 D HA 0.012 4.651 4.640 -0.001 0.000 0.206 122 D C 0.767 177.095 176.300 0.046 0.000 0.974 122 D CA 1.066 55.097 54.000 0.052 0.000 0.871 122 D CB 0.140 40.962 40.800 0.036 0.000 0.947 122 D HN 0.520 nan 8.370 nan 0.000 0.516 123 T N -4.683 109.895 114.554 0.041 0.000 2.792 123 T HA 0.488 4.837 4.350 -0.001 0.000 0.303 123 T C 1.212 175.931 174.700 0.032 0.000 1.310 123 T CA -0.385 61.734 62.100 0.033 0.000 1.007 123 T CB 1.525 70.408 68.868 0.025 0.000 1.335 123 T HN -0.127 nan 8.240 nan 0.000 0.504 124 G N 0.234 109.050 108.800 0.026 0.000 2.421 124 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.216 124 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.216 124 G C 1.018 175.934 174.900 0.027 0.000 1.171 124 G CA 1.050 46.166 45.100 0.028 0.000 0.775 124 G HN 0.812 nan 8.290 nan 0.000 0.543 125 E N 0.073 120.285 120.200 0.021 0.000 2.038 125 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 125 E C 2.443 179.055 176.600 0.021 0.000 1.000 125 E CA 1.456 57.867 56.400 0.018 0.000 0.803 125 E CB -0.337 29.372 29.700 0.014 0.000 0.750 125 E HN 0.611 nan 8.360 nan 0.000 0.448 126 Q N -0.021 119.792 119.800 0.022 0.000 2.061 126 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 126 Q C 2.137 178.153 176.000 0.026 0.000 0.984 126 Q CA 1.684 57.501 55.803 0.023 0.000 0.846 126 Q CB -0.219 28.535 28.738 0.026 0.000 0.902 126 Q HN 0.314 nan 8.270 nan 0.000 0.421 127 A N 0.615 123.454 122.820 0.032 0.000 1.908 127 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 127 A C 2.017 179.619 177.584 0.030 0.000 1.181 127 A CA 1.402 53.458 52.037 0.033 0.000 0.627 127 A CB -0.689 18.334 19.000 0.038 0.000 0.818 127 A HN 0.462 nan 8.150 nan 0.000 0.445 128 L N -1.050 120.197 121.223 0.040 0.000 2.156 128 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 128 L C 2.496 179.383 176.870 0.028 0.000 1.095 128 L CA 1.165 56.034 54.840 0.048 0.000 0.770 128 L CB -0.464 41.627 42.059 0.054 0.000 0.914 128 L HN 0.460 nan 8.230 nan 0.000 0.439 129 E N 0.364 120.576 120.200 0.020 0.000 2.107 129 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 129 E C 2.305 178.912 176.600 0.010 0.000 0.982 129 E CA 0.950 57.358 56.400 0.013 0.000 0.809 129 E CB 0.027 29.734 29.700 0.012 0.000 0.756 129 E HN 0.470 nan 8.360 nan 0.000 0.459 130 I N 1.171 121.748 120.570 0.012 0.000 2.286 130 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 130 I C 2.528 178.646 176.117 0.001 0.000 1.115 130 I CA 0.857 62.163 61.300 0.009 0.000 1.392 130 I CB -0.316 37.693 38.000 0.014 0.000 1.065 130 I HN 0.084 nan 8.210 nan 0.000 0.418 131 A N 0.462 123.279 122.820 -0.004 0.000 1.898 131 A HA -0.280 4.040 4.320 -0.001 0.000 0.216 131 A C 1.986 179.563 177.584 -0.013 0.000 1.181 131 A CA 2.166 54.190 52.037 -0.022 0.000 0.620 131 A CB -0.714 18.263 19.000 -0.038 0.000 0.819 131 A HN 0.441 nan 8.150 nan 0.000 0.442 132 D N -0.796 119.604 120.400 0.001 0.000 2.117 132 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 132 D C 2.026 178.327 176.300 0.000 0.000 0.987 132 D CA 1.770 55.772 54.000 0.003 0.000 0.829 132 D CB -0.152 40.651 40.800 0.005 0.000 0.961 132 D HN 0.462 nan 8.370 nan 0.000 0.460 133 M N -0.406 119.194 119.600 0.001 0.000 2.067 133 M HA -0.111 4.368 4.480 -0.001 0.000 0.260 133 M C 2.289 178.589 176.300 -0.001 0.000 1.069 133 M CA 1.113 56.413 55.300 0.002 0.000 1.117 133 M CB -0.297 32.305 32.600 0.003 0.000 1.334 133 M HN 0.120 nan 8.290 nan 0.000 0.407 134 L N -0.625 120.596 121.223 -0.003 0.000 2.042 134 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 134 L C 2.445 179.311 176.870 -0.007 0.000 1.076 134 L CA 0.931 55.768 54.840 -0.005 0.000 0.749 134 L CB -0.789 41.265 42.059 -0.008 0.000 0.893 134 L HN 0.145 nan 8.230 nan 0.000 0.432 135 V N -0.181 119.727 119.914 -0.011 0.000 2.261 135 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 135 V C 2.486 178.578 176.094 -0.003 0.000 1.047 135 V CA 1.729 64.023 62.300 -0.010 0.000 1.015 135 V CB -0.583 31.233 31.823 -0.011 0.000 0.642 135 V HN 0.405 nan 8.190 nan 0.000 0.446 136 R N 0.770 121.270 120.500 -0.001 0.000 2.303 136 R HA -0.121 4.218 4.340 -0.001 0.000 0.225 136 R C 2.335 178.637 176.300 0.002 0.000 1.114 136 R CA 1.305 57.407 56.100 0.002 0.000 1.007 136 R CB -0.413 29.888 30.300 0.003 0.000 0.861 136 R HN 0.712 nan 8.270 nan 0.000 0.471 137 S N -0.720 114.981 115.700 0.001 0.000 2.489 137 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 137 S C 1.628 176.228 174.600 0.001 0.000 0.995 137 S CA 0.608 58.808 58.200 0.001 0.000 0.934 137 S CB 0.182 63.383 63.200 0.000 0.000 0.771 137 S HN 0.478 nan 8.310 nan 0.000 0.522 138 G N 0.794 109.595 108.800 0.001 0.000 2.175 138 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.265 138 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.265 138 G C 0.812 175.712 174.900 -0.000 0.000 0.979 138 G CA 0.222 45.322 45.100 0.001 0.000 0.663 138 G HN 1.383 nan 8.290 nan 0.000 0.533 139 A N -0.741 122.079 122.820 -0.001 0.000 2.251 139 A HA 0.675 4.995 4.320 -0.001 0.000 0.209 139 A C 1.021 178.604 177.584 -0.002 0.000 1.187 139 A CA 0.543 52.579 52.037 -0.001 0.000 0.823 139 A CB 0.140 19.140 19.000 -0.001 0.000 0.846 139 A HN 0.612 nan 8.150 nan 0.000 0.486 140 L N -0.817 120.404 121.223 -0.004 0.000 2.334 140 L HA 0.388 4.727 4.340 -0.001 0.000 0.276 140 L C 0.161 177.027 176.870 -0.007 0.000 1.014 140 L CA -0.671 54.165 54.840 -0.006 0.000 0.815 140 L CB 1.706 43.758 42.059 -0.010 0.000 1.268 140 L HN 0.055 nan 8.230 nan 0.000 0.428 141 D N 1.275 121.671 120.400 -0.006 0.000 2.216 141 D HA 0.264 4.903 4.640 -0.001 0.000 0.208 141 D C -0.102 176.191 176.300 -0.010 0.000 0.960 141 D CA 0.978 54.974 54.000 -0.006 0.000 0.861 141 D CB 0.860 41.657 40.800 -0.004 0.000 0.985 141 D HN 0.317 nan 8.370 nan 0.000 0.493 142 I N -0.241 120.320 120.570 -0.014 0.000 2.918 142 I HA 0.397 4.566 4.170 -0.001 0.000 0.301 142 I C -2.033 174.060 176.117 -0.039 0.000 1.312 142 I CA -0.957 60.327 61.300 -0.026 0.000 1.007 142 I CB 2.447 40.438 38.000 -0.015 0.000 1.281 142 I HN -0.263 nan 8.210 nan 0.000 0.440 143 I N 6.902 127.423 120.570 -0.082 0.000 2.610 143 I HA 0.497 4.667 4.170 -0.001 0.000 0.289 143 I C -1.758 174.220 176.117 -0.231 0.000 1.163 143 I CA -0.469 60.755 61.300 -0.127 0.000 1.044 143 I CB 1.826 39.745 38.000 -0.134 0.000 1.251 143 I HN 0.284 nan 8.210 nan 0.000 0.424 144 V N 7.997 127.743 119.914 -0.281 0.000 2.513 144 V HA 0.489 4.608 4.120 -0.001 0.000 0.299 144 V C -0.403 175.293 176.094 -0.662 0.000 1.035 144 V CA -0.525 61.519 62.300 -0.428 0.000 0.889 144 V CB 1.795 33.426 31.823 -0.320 0.000 0.988 144 V HN 0.455 nan 8.190 nan 0.000 0.440 145 I N 3.737 123.947 120.570 -0.601 0.000 2.354 145 I HA 0.362 4.531 4.170 -0.001 0.000 0.286 145 I C -0.037 175.870 176.117 -0.350 0.000 1.007 145 I CA -0.163 60.843 61.300 -0.489 0.000 1.167 145 I CB 1.273 39.018 38.000 -0.426 0.000 1.320 145 I HN 0.491 nan 8.210 nan 0.000 0.458 146 D N 4.414 124.589 120.400 -0.374 0.000 2.308 146 D HA 0.145 4.785 4.640 -0.001 0.000 0.251 146 D C 0.254 176.536 176.300 -0.030 0.000 1.127 146 D CA 0.479 54.394 54.000 -0.142 0.000 0.876 146 D CB 0.922 41.730 40.800 0.013 0.000 1.176 146 D HN 0.510 nan 8.370 nan 0.000 0.446 147 S N 2.708 118.420 115.700 0.020 0.000 3.430 147 S HA -0.158 4.312 4.470 -0.001 0.000 0.442 147 S C 1.443 176.076 174.600 0.056 0.000 0.845 147 S CA 0.197 58.421 58.200 0.041 0.000 1.357 147 S CB -0.962 62.249 63.200 0.017 0.000 0.925 147 S HN 0.403 nan 8.310 nan 0.000 0.642 148 V N 3.676 123.646 119.914 0.092 0.000 2.357 148 V HA -0.394 3.725 4.120 -0.001 0.000 0.257 148 V C 2.698 178.814 176.094 0.037 0.000 1.082 148 V CA 3.008 65.358 62.300 0.084 0.000 1.078 148 V CB -1.404 30.455 31.823 0.059 0.000 0.663 148 V HN 1.057 nan 8.190 nan 0.000 0.455 149 A N -0.260 122.577 122.820 0.027 0.000 1.873 149 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 149 A C 2.415 180.003 177.584 0.008 0.000 1.186 149 A CA 1.919 53.963 52.037 0.012 0.000 0.616 149 A CB -0.892 18.114 19.000 0.010 0.000 0.823 149 A HN 0.684 nan 8.150 nan 0.000 0.442 150 A N -0.396 122.427 122.820 0.005 0.000 2.139 150 A HA -0.000 4.319 4.320 -0.001 0.000 0.221 150 A C 1.335 178.921 177.584 0.004 0.000 1.159 150 A CA 0.885 52.917 52.037 -0.009 0.000 0.662 150 A CB -0.759 18.223 19.000 -0.030 0.000 0.796 150 A HN 0.471 nan 8.150 nan 0.000 0.463 151 L N 1.713 122.946 121.223 0.018 0.000 2.650 151 L HA 0.090 4.430 4.340 -0.001 0.000 0.239 151 L C 0.423 177.302 176.870 0.015 0.000 1.412 151 L CA -0.677 54.177 54.840 0.024 0.000 1.219 151 L CB -0.821 41.260 42.059 0.037 0.000 1.534 151 L HN 0.341 nan 8.230 nan 0.000 0.430 152 V N -1.167 118.754 119.914 0.012 0.000 2.614 152 V HA 0.371 4.490 4.120 -0.001 0.000 0.291 152 V C -2.186 173.915 176.094 0.012 0.000 1.049 152 V CA -2.004 60.302 62.300 0.009 0.000 1.038 152 V CB 0.299 32.127 31.823 0.008 0.000 0.980 152 V HN 0.180 nan 8.190 nan 0.000 0.481 153 P HA 0.183 nan 4.420 nan 0.000 0.269 153 P C 0.685 177.992 177.300 0.012 0.000 1.209 153 P CA -0.192 62.913 63.100 0.010 0.000 0.776 153 P CB 0.508 32.212 31.700 0.007 0.000 0.876 154 R N 3.149 123.656 120.500 0.012 0.000 2.094 154 R HA -0.253 4.086 4.340 -0.001 0.000 0.239 154 R C 1.903 178.209 176.300 0.011 0.000 1.137 154 R CA 2.302 58.410 56.100 0.013 0.000 0.943 154 R CB -1.036 29.272 30.300 0.013 0.000 0.850 154 R HN 0.541 nan 8.270 nan 0.000 0.433 155 A N 0.906 123.731 122.820 0.009 0.000 1.903 155 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 155 A C 2.085 179.674 177.584 0.008 0.000 1.191 155 A CA 1.976 54.017 52.037 0.008 0.000 0.638 155 A CB -0.790 18.214 19.000 0.006 0.000 0.823 155 A HN 0.672 nan 8.150 nan 0.000 0.451 156 E N -0.338 119.866 120.200 0.008 0.000 2.051 156 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 156 E C 1.874 178.479 176.600 0.009 0.000 0.991 156 E CA 1.309 57.713 56.400 0.008 0.000 0.799 156 E CB -0.245 29.459 29.700 0.007 0.000 0.748 156 E HN 0.682 nan 8.360 nan 0.000 0.449 157 I N 0.958 121.535 120.570 0.012 0.000 2.423 157 I HA -0.238 3.931 4.170 -0.001 0.000 0.254 157 I C 1.327 177.452 176.117 0.014 0.000 1.151 157 I CA 1.246 62.555 61.300 0.015 0.000 1.421 157 I CB -0.234 37.777 38.000 0.018 0.000 1.079 157 I HN 0.143 nan 8.210 nan 0.000 0.431 158 E N 0.693 120.900 120.200 0.012 0.000 2.451 158 E HA 0.229 4.579 4.350 -0.001 0.000 0.194 158 E C 0.667 177.272 176.600 0.009 0.000 1.027 158 E CA 0.139 56.545 56.400 0.010 0.000 0.914 158 E CB 0.507 30.213 29.700 0.010 0.000 1.054 158 E HN 0.446 nan 8.360 nan 0.000 0.461 159 G N 2.666 111.471 108.800 0.008 0.000 2.422 159 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.290 159 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.290 159 G C -0.143 174.761 174.900 0.006 0.000 1.059 159 G CA -0.302 44.802 45.100 0.007 0.000 1.242 159 G HN 0.146 nan 8.290 nan 0.000 0.520 160 E N 0.089 120.292 120.200 0.005 0.000 2.368 160 E HA 0.469 4.819 4.350 -0.001 0.000 0.283 160 E C 1.858 178.461 176.600 0.004 0.000 1.476 160 E CA 1.077 57.480 56.400 0.005 0.000 1.786 160 E CB -0.820 28.883 29.700 0.005 0.000 1.518 160 E HN 2.018 nan 8.360 nan 0.000 0.456 166 V N -0.911 119.004 119.914 0.001 0.000 3.247 166 V HA 0.953 5.072 4.120 -0.001 0.000 0.310 166 V C 1.702 177.796 176.094 0.001 0.000 1.409 166 V CA -0.409 61.892 62.300 0.001 0.000 1.013 166 V CB 1.063 32.886 31.823 0.000 0.000 1.118 166 V HN 2.613 nan 8.190 nan 0.000 0.480 167 G N -0.368 108.432 108.800 0.000 0.000 2.184 167 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 167 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 167 G C 0.538 175.438 174.900 0.001 0.000 0.975 167 G CA 1.002 46.102 45.100 0.001 0.000 0.642 167 G HN 1.477 nan 8.290 nan 0.000 0.536 168 L N 0.657 121.880 121.223 0.001 0.000 2.027 168 L HA 0.107 4.446 4.340 -0.001 0.000 0.206 168 L C 2.704 179.574 176.870 0.000 0.000 1.074 168 L CA 3.160 58.001 54.840 0.001 0.000 0.745 168 L CB -0.508 41.552 42.059 0.002 0.000 0.898 168 L HN 0.496 nan 8.230 nan 0.000 0.433 169 Q N -0.971 118.828 119.800 -0.001 0.000 2.170 169 Q HA -0.185 4.154 4.340 -0.001 0.000 0.203 169 Q C 2.040 178.036 176.000 -0.007 0.000 0.976 169 Q CA 1.529 57.331 55.803 -0.003 0.000 0.858 169 Q CB -0.102 28.634 28.738 -0.003 0.000 0.907 169 Q HN 0.660 nan 8.270 nan 0.000 0.433 170 A N 0.733 123.550 122.820 -0.005 0.000 1.897 170 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 170 A C 2.039 179.624 177.584 0.002 0.000 1.181 170 A CA 1.319 53.355 52.037 -0.003 0.000 0.620 170 A CB -0.482 18.520 19.000 0.003 0.000 0.821 170 A HN 0.347 nan 8.150 nan 0.000 0.443 171 R N -0.634 119.868 120.500 0.004 0.000 2.127 171 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 171 R C 1.899 178.199 176.300 0.000 0.000 1.134 171 R CA 1.565 57.669 56.100 0.007 0.000 0.975 171 R CB -0.526 29.777 30.300 0.005 0.000 0.865 171 R HN 0.444 nan 8.270 nan 0.000 0.447 172 L N -0.262 120.958 121.223 -0.005 0.000 2.046 172 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 172 L C 2.140 178.993 176.870 -0.027 0.000 1.077 172 L CA 1.812 56.645 54.840 -0.011 0.000 0.747 172 L CB -0.388 41.668 42.059 -0.006 0.000 0.896 172 L HN 0.294 nan 8.230 nan 0.000 0.432 173 M N -1.360 118.217 119.600 -0.038 0.000 2.200 173 M HA -0.111 4.369 4.480 -0.001 0.000 0.265 173 M C 2.250 178.495 176.300 -0.092 0.000 1.066 173 M CA 1.627 56.876 55.300 -0.084 0.000 1.127 173 M CB -0.347 32.195 32.600 -0.098 0.000 1.379 173 M HN 0.255 nan 8.290 nan 0.000 0.420 174 S N 0.146 115.834 115.700 -0.020 0.000 2.343 174 S HA -0.190 4.279 4.470 -0.001 0.000 0.219 174 S C 1.821 176.407 174.600 -0.022 0.000 1.033 174 S CA 1.624 59.850 58.200 0.043 0.000 1.014 174 S CB -0.390 62.861 63.200 0.085 0.000 0.915 174 S HN 0.589 nan 8.310 nan 0.000 0.435 175 Q N 0.665 120.455 119.800 -0.017 0.000 2.135 175 Q HA -0.083 4.257 4.340 -0.001 0.000 0.204 175 Q C 2.391 178.350 176.000 -0.068 0.000 0.981 175 Q CA 1.489 57.277 55.803 -0.025 0.000 0.856 175 Q CB -0.344 28.388 28.738 -0.010 0.000 0.902 175 Q HN 0.590 nan 8.270 nan 0.000 0.425 176 A N 0.463 123.234 122.820 -0.082 0.000 1.929 176 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 176 A C 1.998 179.487 177.584 -0.158 0.000 1.176 176 A CA 0.828 52.817 52.037 -0.081 0.000 0.628 176 A CB -0.470 18.506 19.000 -0.040 0.000 0.816 176 A HN 0.296 nan 8.150 nan 0.000 0.444 177 L N -1.034 120.005 121.223 -0.307 0.000 2.141 177 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 177 L C 2.773 179.173 176.870 -0.782 0.000 1.094 177 L CA 1.446 55.923 54.840 -0.604 0.000 0.763 177 L CB -0.343 41.172 42.059 -0.907 0.000 0.908 177 L HN 0.509 nan 8.230 nan 0.000 0.437 178 R N 0.610 120.793 120.500 -0.528 0.000 2.092 178 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 178 R C 2.168 178.415 176.300 -0.089 0.000 1.119 178 R CA 1.391 57.377 56.100 -0.190 0.000 0.970 178 R CB 0.072 30.388 30.300 0.027 0.000 0.864 178 R HN 0.280 nan 8.270 nan 0.000 0.440 179 K N -0.115 120.231 120.400 -0.089 0.000 2.076 179 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 179 K C 2.138 178.716 176.600 -0.036 0.000 1.051 179 K CA 1.361 57.625 56.287 -0.039 0.000 0.949 179 K CB -0.131 32.352 32.500 -0.027 0.000 0.726 179 K HN 0.192 nan 8.250 nan 0.000 0.443 180 M N 1.519 121.084 119.600 -0.059 0.000 2.175 180 M HA -0.171 4.309 4.480 -0.001 0.000 0.264 180 M C 2.130 178.425 176.300 -0.007 0.000 1.063 180 M CA 1.885 57.171 55.300 -0.023 0.000 1.119 180 M CB -0.347 32.254 32.600 0.002 0.000 1.377 180 M HN 0.281 nan 8.290 nan 0.000 0.415 181 T N -1.975 112.564 114.554 -0.026 0.000 2.699 181 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 181 T C 1.811 176.539 174.700 0.046 0.000 1.036 181 T CA 1.555 63.676 62.100 0.035 0.000 1.147 181 T CB -1.679 67.243 68.868 0.089 0.000 0.862 181 T HN 0.537 nan 8.240 nan 0.000 0.446 182 G N 1.707 110.529 108.800 0.038 0.000 2.480 182 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.216 182 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.216 182 G C 2.002 176.919 174.900 0.028 0.000 1.200 182 G CA 1.275 46.397 45.100 0.037 0.000 0.782 182 G HN 0.802 nan 8.290 nan 0.000 0.554 183 A N 0.368 123.199 122.820 0.019 0.000 1.940 183 A HA 0.053 4.372 4.320 -0.001 0.000 0.219 183 A C 2.479 180.073 177.584 0.017 0.000 1.176 183 A CA 1.419 53.465 52.037 0.015 0.000 0.631 183 A CB -0.403 18.603 19.000 0.009 0.000 0.814 183 A HN 0.380 nan 8.150 nan 0.000 0.446 184 L N -0.576 120.660 121.223 0.022 0.000 2.012 184 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 184 L C 2.602 179.487 176.870 0.026 0.000 1.073 184 L CA 1.860 56.715 54.840 0.024 0.000 0.748 184 L CB -0.639 41.442 42.059 0.038 0.000 0.891 184 L HN 0.564 nan 8.230 nan 0.000 0.431 185 N N 0.246 118.966 118.700 0.033 0.000 2.084 185 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 185 N C 1.587 177.111 175.510 0.023 0.000 1.030 185 N CA 1.575 54.644 53.050 0.032 0.000 0.849 185 N CB -0.093 38.417 38.487 0.039 0.000 1.012 185 N HN 0.208 nan 8.380 nan 0.000 0.423 186 N N -0.113 118.600 118.700 0.021 0.000 2.043 186 N HA -0.144 4.596 4.740 -0.001 0.000 0.193 186 N C 1.774 177.291 175.510 0.012 0.000 1.037 186 N CA 1.787 54.847 53.050 0.016 0.000 0.851 186 N CB -0.773 37.723 38.487 0.014 0.000 1.027 186 N HN 0.509 nan 8.380 nan 0.000 0.422 187 S N -0.804 114.903 115.700 0.011 0.000 2.436 187 S HA 0.119 4.589 4.470 -0.001 0.000 0.228 187 S C 1.571 176.175 174.600 0.007 0.000 1.014 187 S CA 0.958 59.162 58.200 0.007 0.000 0.950 187 S CB -0.216 62.986 63.200 0.005 0.000 0.784 187 S HN 0.499 nan 8.310 nan 0.000 0.504 188 G N 0.820 109.626 108.800 0.010 0.000 2.143 188 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 188 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 188 G C 0.076 174.979 174.900 0.006 0.000 0.991 188 G CA 0.310 45.416 45.100 0.010 0.000 0.689 188 G HN 0.648 nan 8.290 nan 0.000 0.522 189 T N 1.744 116.300 114.554 0.003 0.000 2.832 189 T HA 0.506 4.856 4.350 -0.001 0.000 0.296 189 T C 0.583 175.280 174.700 -0.005 0.000 0.968 189 T CA 0.502 62.599 62.100 -0.005 0.000 1.107 189 T CB 1.378 70.238 68.868 -0.013 0.000 0.916 189 T HN 0.212 nan 8.240 nan 0.000 0.517 190 T N 3.212 117.759 114.554 -0.011 0.000 2.817 190 T HA 0.543 4.892 4.350 -0.001 0.000 0.293 190 T C 0.113 174.789 174.700 -0.040 0.000 0.964 190 T CA -0.600 61.494 62.100 -0.009 0.000 1.085 190 T CB 0.759 69.624 68.868 -0.006 0.000 0.921 190 T HN 0.695 nan 8.240 nan 0.000 0.502 191 A N 4.354 127.148 122.820 -0.042 0.000 2.273 191 A HA 0.681 5.000 4.320 -0.001 0.000 0.315 191 A C -0.192 177.303 177.584 -0.150 0.000 1.256 191 A CA -0.724 51.225 52.037 -0.145 0.000 0.851 191 A CB 0.232 19.143 19.000 -0.149 0.000 1.172 191 A HN 0.881 nan 8.150 nan 0.000 0.508 192 I N 2.757 123.192 120.570 -0.225 0.000 2.312 192 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 192 I C -1.076 174.881 176.117 -0.266 0.000 1.008 192 I CA -0.184 61.034 61.300 -0.137 0.000 1.226 192 I CB 0.822 38.773 38.000 -0.082 0.000 1.371 192 I HN 0.532 nan 8.210 nan 0.000 0.468 193 F N 6.684 126.624 119.950 -0.017 0.000 2.405 193 F HA 0.435 4.961 4.527 -0.001 0.000 0.355 193 F C 0.489 176.292 175.800 0.005 0.000 1.121 193 F CA -0.403 57.584 58.000 -0.021 0.000 1.112 193 F CB 0.936 39.936 39.000 0.000 0.000 1.126 193 F HN 0.247 nan 8.300 nan 0.000 0.481 194 I N 4.028 124.670 120.570 0.120 0.000 2.352 194 I HA 0.145 4.314 4.170 -0.001 0.000 0.290 194 I C -0.100 176.100 176.117 0.138 0.000 1.036 194 I CA -0.304 61.061 61.300 0.109 0.000 1.336 194 I CB 0.688 38.722 38.000 0.057 0.000 1.407 194 I HN 0.482 nan 8.210 nan 0.000 0.497 195 N N 6.112 124.909 118.700 0.161 0.000 2.706 195 N HA 0.413 5.153 4.740 -0.001 0.000 0.240 195 N C -0.663 174.932 175.510 0.143 0.000 1.039 195 N CA -0.314 52.824 53.050 0.145 0.000 0.888 195 N CB 1.407 39.988 38.487 0.158 0.000 1.128 195 N HN 0.665 nan 8.380 nan 0.000 0.512 196 A N 3.557 126.436 122.820 0.098 0.000 2.363 196 A HA 0.563 4.882 4.320 -0.001 0.000 0.270 196 A C -0.009 177.614 177.584 0.066 0.000 1.121 196 A CA -0.212 51.877 52.037 0.086 0.000 0.800 196 A CB 0.303 19.341 19.000 0.063 0.000 1.052 196 A HN 0.654 nan 8.150 nan 0.000 0.493 197 L N 1.105 122.369 121.223 0.069 0.000 2.313 197 L HA 0.942 5.282 4.340 -0.001 0.000 0.268 197 L C 0.697 177.586 176.870 0.031 0.000 1.010 197 L CA -0.817 54.047 54.840 0.041 0.000 0.814 197 L CB 1.516 43.603 42.059 0.046 0.000 1.304 197 L HN 1.013 nan 8.230 nan 0.000 0.441 210 T N 0.240 114.634 114.554 -0.267 0.000 2.965 210 T HA 0.729 5.078 4.350 -0.001 0.000 0.306 210 T C 0.229 174.872 174.700 -0.095 0.000 0.991 210 T CA 0.360 62.366 62.100 -0.157 0.000 1.001 210 T CB 0.875 69.669 68.868 -0.124 0.000 0.984 210 T HN 0.883 nan 8.240 nan 0.000 0.446 211 T N 2.073 116.587 114.554 -0.068 0.000 3.355 211 T HA 0.712 5.061 4.350 -0.001 0.000 0.376 211 T C 1.485 176.168 174.700 -0.029 0.000 1.683 211 T CA 0.630 62.709 62.100 -0.036 0.000 1.269 211 T CB -1.206 67.653 68.868 -0.015 0.000 1.158 211 T HN 2.016 nan 8.240 nan 0.000 0.703 212 T N 0.342 114.879 114.554 -0.029 0.000 12.892 212 T HA -0.186 4.164 4.350 -0.001 0.000 0.418 212 T C 2.105 176.791 174.700 -0.023 0.000 1.450 212 T CA 2.083 64.171 62.100 -0.021 0.000 2.382 212 T CB -1.776 67.084 68.868 -0.014 0.000 2.816 212 T HN 1.586 nan 8.240 nan 0.000 0.702 213 G N 0.313 109.094 108.800 -0.032 0.000 3.159 213 G HA2 0.488 4.447 3.960 -0.001 0.000 0.232 213 G HA3 0.488 4.447 3.960 -0.001 0.000 0.232 213 G C 1.517 176.380 174.900 -0.060 0.000 1.116 213 G CA 1.017 46.092 45.100 -0.042 0.000 0.767 213 G HN 1.501 nan 8.290 nan 0.000 0.547 214 G N 0.828 109.590 108.800 -0.064 0.000 2.586 214 G HA2 0.096 4.056 3.960 -0.001 0.000 0.215 214 G HA3 0.096 4.056 3.960 -0.001 0.000 0.215 214 G C 1.693 176.547 174.900 -0.076 0.000 1.128 214 G CA 1.640 46.688 45.100 -0.086 0.000 0.774 214 G HN 0.684 nan 8.290 nan 0.000 0.543 215 K N 0.971 121.350 120.400 -0.036 0.000 1.973 215 K HA 0.275 4.595 4.320 -0.001 0.000 0.212 215 K C 2.778 179.436 176.600 0.097 0.000 1.047 215 K CA 1.864 58.161 56.287 0.016 0.000 0.937 215 K CB -1.158 31.364 32.500 0.037 0.000 0.721 215 K HN 0.526 nan 8.250 nan 0.000 0.440 216 A N 0.150 123.040 122.820 0.118 0.000 1.968 216 A HA 0.177 4.497 4.320 -0.001 0.000 0.217 216 A C 2.330 180.059 177.584 0.243 0.000 1.169 216 A CA 1.486 53.665 52.037 0.237 0.000 0.638 216 A CB -0.313 18.831 19.000 0.241 0.000 0.812 216 A HN 0.494 nan 8.150 nan 0.000 0.446 217 L N 0.388 121.649 121.223 0.063 0.000 2.079 217 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 217 L C 2.198 179.076 176.870 0.013 0.000 1.081 217 L CA 2.426 57.262 54.840 -0.006 0.000 0.752 217 L CB -0.626 41.352 42.059 -0.135 0.000 0.896 217 L HN 0.474 nan 8.230 nan 0.000 0.433 218 K N -1.502 118.854 120.400 -0.074 0.000 2.147 218 K HA -0.207 4.113 4.320 -0.001 0.000 0.205 218 K C 1.904 178.321 176.600 -0.304 0.000 1.049 218 K CA 1.736 57.887 56.287 -0.226 0.000 0.936 218 K CB -0.193 32.064 32.500 -0.405 0.000 0.722 218 K HN 0.344 nan 8.250 nan 0.000 0.446 219 F N -0.982 118.937 119.950 -0.052 0.000 2.446 219 F HA 0.043 4.569 4.527 -0.002 0.000 0.292 219 F C 1.672 177.372 175.800 -0.168 0.000 1.096 219 F CA 0.368 58.287 58.000 -0.136 0.000 1.438 219 F CB -0.248 38.614 39.000 -0.230 0.000 1.107 219 F HN -0.045 nan 8.300 nan 0.000 0.546 220 Y N 0.440 120.824 120.300 0.139 0.000 2.457 220 Y HA 0.253 4.801 4.550 -0.002 0.000 0.292 220 Y C 1.606 177.542 175.900 0.059 0.000 1.125 220 Y CA -0.142 58.004 58.100 0.077 0.000 1.254 220 Y CB -0.809 37.669 38.460 0.029 0.000 1.012 220 Y HN -0.117 nan 8.280 nan 0.000 0.555 221 A N -0.658 122.268 122.820 0.176 0.000 2.407 221 A HA 0.295 4.614 4.320 -0.001 0.000 0.248 221 A C 1.250 178.889 177.584 0.091 0.000 1.082 221 A CA 0.296 52.412 52.037 0.132 0.000 0.785 221 A CB 0.294 19.358 19.000 0.106 0.000 1.020 221 A HN 0.256 nan 8.150 nan 0.000 0.489 222 S N -0.362 115.388 115.700 0.084 0.000 2.492 222 S HA 0.252 4.722 4.470 -0.001 0.000 0.218 222 S C 0.137 174.755 174.600 0.030 0.000 1.016 222 S CA 0.338 58.570 58.200 0.054 0.000 0.916 222 S CB 0.158 63.392 63.200 0.056 0.000 0.791 222 S HN 0.561 nan 8.310 nan 0.000 0.513 223 V N 1.863 121.803 119.914 0.043 0.000 2.851 223 V HA 0.482 4.601 4.120 -0.001 0.000 0.307 223 V C -1.000 175.124 176.094 0.050 0.000 1.129 223 V CA -0.867 61.449 62.300 0.027 0.000 0.932 223 V CB 2.192 34.028 31.823 0.023 0.000 1.024 223 V HN 0.109 nan 8.190 nan 0.000 0.426 224 R N 4.257 124.781 120.500 0.039 0.000 2.502 224 R HA 0.718 5.057 4.340 -0.001 0.000 0.300 224 R C -1.572 174.723 176.300 -0.008 0.000 0.984 224 R CA -0.681 55.464 56.100 0.075 0.000 0.882 224 R CB 2.250 32.640 30.300 0.150 0.000 1.180 224 R HN 0.563 nan 8.270 nan 0.000 0.444 225 L N 2.420 123.592 121.223 -0.085 0.000 2.287 225 L HA 0.322 4.661 4.340 -0.001 0.000 0.287 225 L C -0.189 176.369 176.870 -0.520 0.000 1.022 225 L CA -0.717 54.013 54.840 -0.183 0.000 0.814 225 L CB 1.553 43.564 42.059 -0.080 0.000 1.217 225 L HN 0.500 nan 8.230 nan 0.000 0.420 226 D N 3.918 124.005 120.400 -0.522 0.000 2.411 226 D HA 0.253 4.893 4.640 -0.001 0.000 0.225 226 D C -0.712 175.396 176.300 -0.319 0.000 1.156 226 D CA -0.204 53.365 54.000 -0.717 0.000 0.874 226 D CB 1.390 41.997 40.800 -0.321 0.000 1.034 226 D HN 0.090 nan 8.370 nan 0.000 0.502 227 V N 4.857 124.609 119.914 -0.270 0.000 2.532 227 V HA 0.578 4.698 4.120 -0.001 0.000 0.295 227 V C 0.490 176.544 176.094 -0.066 0.000 1.041 227 V CA -0.677 61.557 62.300 -0.110 0.000 0.926 227 V CB 1.795 33.596 31.823 -0.037 0.000 0.992 227 V HN 0.487 nan 8.190 nan 0.000 0.457 228 R N 2.310 122.770 120.500 -0.066 0.000 2.594 228 R HA 0.483 4.822 4.340 -0.001 0.000 0.265 228 R C -1.085 175.176 176.300 -0.066 0.000 1.070 228 R CA -0.946 55.128 56.100 -0.044 0.000 0.909 228 R CB 2.146 32.425 30.300 -0.035 0.000 1.243 228 R HN 0.796 nan 8.270 nan 0.000 0.455 229 R N 3.398 123.874 120.500 -0.040 0.000 2.410 229 R HA 0.287 4.626 4.340 -0.001 0.000 0.288 229 R C 0.945 177.216 176.300 -0.049 0.000 1.051 229 R CA 0.199 56.270 56.100 -0.048 0.000 1.021 229 R CB 0.605 30.895 30.300 -0.017 0.000 1.032 229 R HN 0.705 nan 8.270 nan 0.000 0.481 230 I N -1.959 118.572 120.570 -0.065 0.000 4.530 230 I HA 0.482 4.651 4.170 -0.001 0.000 0.318 230 I C 0.091 176.183 176.117 -0.041 0.000 1.257 230 I CA -0.140 61.128 61.300 -0.052 0.000 1.301 230 I CB 0.344 38.304 38.000 -0.066 0.000 1.297 230 I HN 0.535 nan 8.210 nan 0.000 0.451 231 E N 1.234 121.405 120.200 -0.048 0.000 2.390 231 E HA 0.573 4.923 4.350 -0.001 0.000 0.277 231 E C -0.708 175.869 176.600 -0.039 0.000 0.939 231 E CA -0.428 55.950 56.400 -0.037 0.000 0.769 231 E CB 1.466 31.143 29.700 -0.039 0.000 1.251 231 E HN 0.148 nan 8.360 nan 0.000 0.450 232 T N 1.934 116.474 114.554 -0.023 0.000 2.744 232 T HA 0.514 4.863 4.350 -0.001 0.000 0.291 232 T C -0.137 174.538 174.700 -0.040 0.000 0.957 232 T CA -0.380 61.707 62.100 -0.022 0.000 1.002 232 T CB -0.644 68.235 68.868 0.019 0.000 0.919 232 T HN 0.464 nan 8.240 nan 0.000 0.468 233 L N 6.114 127.287 121.223 -0.084 0.000 2.456 233 L HA 0.246 4.585 4.340 -0.001 0.000 0.277 233 L C 0.950 177.786 176.870 -0.057 0.000 1.124 233 L CA -0.331 54.459 54.840 -0.082 0.000 0.880 233 L CB 0.457 42.443 42.059 -0.122 0.000 1.192 233 L HN 0.748 nan 8.230 nan 0.000 0.463 234 K N 0.802 121.185 120.400 -0.027 0.000 2.312 234 K HA 0.264 4.584 4.320 -0.001 0.000 0.206 234 K C 1.210 177.804 176.600 -0.010 0.000 1.121 234 K CA 0.714 56.998 56.287 -0.006 0.000 0.923 234 K CB -0.482 32.021 32.500 0.006 0.000 1.162 234 K HN 0.498 nan 8.250 nan 0.000 0.478 235 D N 0.474 120.866 120.400 -0.015 0.000 3.737 235 D HA -0.203 4.436 4.640 -0.001 0.000 0.202 235 D C 0.871 177.163 176.300 -0.014 0.000 1.425 235 D CA 1.841 55.830 54.000 -0.018 0.000 2.310 235 D CB -1.891 38.893 40.800 -0.027 0.000 1.268 235 D HN 0.696 nan 8.370 nan 0.000 0.410 236 G N -3.490 105.307 108.800 -0.006 0.000 3.075 236 G HA2 0.759 4.719 3.960 -0.001 0.000 0.253 236 G HA3 0.759 4.719 3.960 -0.001 0.000 0.253 236 G C 1.376 176.279 174.900 0.006 0.000 1.353 236 G CA 1.459 46.558 45.100 -0.001 0.000 1.051 236 G HN 1.391 nan 8.290 nan 0.000 0.553 237 T N -0.480 114.080 114.554 0.010 0.000 2.759 237 T HA 0.018 4.367 4.350 -0.001 0.000 0.269 237 T C 1.109 175.822 174.700 0.021 0.000 1.042 237 T CA 2.008 64.116 62.100 0.014 0.000 1.140 237 T CB -0.766 68.109 68.868 0.013 0.000 0.864 237 T HN 0.682 nan 8.240 nan 0.000 0.455 238 D N 0.524 120.940 120.400 0.026 0.000 2.329 238 D HA 0.487 5.126 4.640 -0.001 0.000 0.246 238 D C -0.268 176.068 176.300 0.060 0.000 1.111 238 D CA -0.350 53.676 54.000 0.043 0.000 0.941 238 D CB 0.970 41.796 40.800 0.043 0.000 1.169 238 D HN 0.339 nan 8.370 nan 0.000 0.441 239 A N 0.695 123.579 122.820 0.107 0.000 2.366 239 A HA 0.460 4.779 4.320 -0.001 0.000 0.272 239 A C 1.126 178.839 177.584 0.215 0.000 1.135 239 A CA -0.224 51.913 52.037 0.166 0.000 0.804 239 A CB 0.588 19.764 19.000 0.292 0.000 1.064 239 A HN 0.766 nan 8.150 nan 0.000 0.499 240 V N 0.616 120.545 119.914 0.025 0.000 3.307 240 V HA 0.658 4.777 4.120 -0.001 0.000 0.244 240 V C 0.791 176.610 176.094 -0.458 0.000 1.196 240 V CA 0.984 63.252 62.300 -0.053 0.000 1.132 240 V CB -0.608 31.180 31.823 -0.059 0.000 0.875 240 V HN 1.647 nan 8.190 nan 0.000 0.468 241 G N 0.119 108.477 108.800 -0.736 0.000 2.348 241 G HA2 0.453 4.413 3.960 -0.001 0.000 0.296 241 G HA3 0.453 4.413 3.960 -0.001 0.000 0.296 241 G C -2.322 172.255 174.900 -0.538 0.000 1.258 241 G CA -0.570 43.908 45.100 -1.037 0.000 0.868 241 G HN 0.397 nan 8.290 nan 0.000 0.488 242 N N -0.528 117.981 118.700 -0.318 0.000 2.225 242 N HA 0.601 5.340 4.740 -0.001 0.000 0.298 242 N C -0.550 174.902 175.510 -0.097 0.000 1.076 242 N CA -0.806 52.158 53.050 -0.144 0.000 0.792 242 N CB 2.520 40.968 38.487 -0.065 0.000 1.498 242 N HN 0.651 nan 8.380 nan 0.000 0.474 243 R N 0.769 121.212 120.500 -0.095 0.000 2.349 243 R HA 0.522 4.861 4.340 -0.001 0.000 0.299 243 R C -0.889 175.306 176.300 -0.175 0.000 1.027 243 R CA -0.063 55.965 56.100 -0.121 0.000 0.958 243 R CB 0.600 30.837 30.300 -0.105 0.000 1.047 243 R HN 0.506 nan 8.270 nan 0.000 0.468 244 T N 3.836 118.193 114.554 -0.330 0.000 2.888 244 T HA 0.397 4.746 4.350 -0.001 0.000 0.284 244 T C -0.856 173.506 174.700 -0.563 0.000 1.017 244 T CA -0.689 61.151 62.100 -0.433 0.000 1.022 244 T CB 1.199 69.759 68.868 -0.513 0.000 1.013 244 T HN 0.545 nan 8.240 nan 0.000 0.465 245 R N 1.833 122.118 120.500 -0.357 0.000 2.534 245 R HA 0.706 5.046 4.340 -0.001 0.000 0.301 245 R C -1.884 174.296 176.300 -0.200 0.000 0.961 245 R CA -0.518 55.419 56.100 -0.272 0.000 0.871 245 R CB 1.109 31.318 30.300 -0.151 0.000 1.170 245 R HN 0.437 nan 8.270 nan 0.000 0.446 246 V N 4.336 124.162 119.914 -0.146 0.000 2.540 246 V HA 0.414 4.534 4.120 -0.001 0.000 0.302 246 V C -0.641 175.437 176.094 -0.028 0.000 1.035 246 V CA -0.800 61.464 62.300 -0.060 0.000 0.873 246 V CB 1.861 33.713 31.823 0.047 0.000 0.992 246 V HN 0.718 nan 8.190 nan 0.000 0.428 247 K N 3.343 123.720 120.400 -0.038 0.000 2.323 247 K HA 0.607 4.926 4.320 -0.001 0.000 0.259 247 K C -1.089 175.510 176.600 -0.003 0.000 0.947 247 K CA -0.602 55.687 56.287 0.002 0.000 0.819 247 K CB 1.978 34.490 32.500 0.019 0.000 1.109 247 K HN 0.473 nan 8.250 nan 0.000 0.429 248 V N 6.453 126.380 119.914 0.021 0.000 2.223 248 V HA -0.011 4.108 4.120 -0.001 0.000 0.249 248 V C 1.446 177.546 176.094 0.010 0.000 1.233 248 V CA -0.227 62.071 62.300 -0.003 0.000 1.131 248 V CB -0.047 31.765 31.823 -0.017 0.000 1.298 248 V HN 0.761 nan 8.190 nan 0.000 0.498 249 V N 1.109 121.056 119.914 0.054 0.000 2.626 249 V HA 0.079 4.199 4.120 -0.001 0.000 0.252 249 V C 0.875 176.983 176.094 0.025 0.000 1.067 249 V CA 1.184 63.576 62.300 0.152 0.000 1.081 249 V CB -0.383 31.559 31.823 0.200 0.000 0.686 249 V HN 0.671 nan 8.190 nan 0.000 0.468 250 K N 1.051 121.427 120.400 -0.040 0.000 2.482 250 K HA 0.464 4.783 4.320 -0.001 0.000 0.251 250 K C -1.489 175.046 176.600 -0.108 0.000 0.936 250 K CA -0.589 55.641 56.287 -0.096 0.000 0.791 250 K CB 1.368 33.853 32.500 -0.025 0.000 1.213 250 K HN 0.291 nan 8.250 nan 0.000 0.428 251 N N 3.828 122.433 118.700 -0.158 0.000 2.629 251 N HA 0.144 4.884 4.740 -0.001 0.000 0.277 251 N C -0.826 174.630 175.510 -0.090 0.000 1.188 251 N CA -0.386 52.599 53.050 -0.109 0.000 0.835 251 N CB 1.172 39.583 38.487 -0.128 0.000 1.420 251 N HN 0.512 nan 8.380 nan 0.000 0.542 252 K N 1.682 122.057 120.400 -0.042 0.000 2.476 252 K HA 0.133 4.452 4.320 -0.001 0.000 0.196 252 K C 1.297 177.893 176.600 -0.007 0.000 1.025 252 K CA 0.365 56.640 56.287 -0.020 0.000 1.138 252 K CB 0.188 32.692 32.500 0.007 0.000 0.860 252 K HN 0.493 nan 8.250 nan 0.000 0.515 253 V N -4.508 115.397 119.914 -0.015 0.000 3.451 253 V HA 0.354 4.474 4.120 -0.001 0.000 0.288 253 V C 0.355 176.442 176.094 -0.012 0.000 1.502 253 V CA -0.374 61.923 62.300 -0.005 0.000 1.026 253 V CB 0.796 32.620 31.823 0.002 0.000 0.840 253 V HN 0.042 nan 8.190 nan 0.000 0.437 254 S N -0.015 115.668 115.700 -0.028 0.000 2.567 254 S HA 0.615 5.085 4.470 -0.001 0.000 0.270 254 S C -3.159 171.406 174.600 -0.057 0.000 1.152 254 S CA -0.717 57.465 58.200 -0.029 0.000 0.835 254 S CB 2.051 65.238 63.200 -0.021 0.000 1.115 254 S HN 0.114 nan 8.310 nan 0.000 0.459 255 P HA 0.140 nan 4.420 nan 0.000 0.260 255 P C -2.279 174.935 177.300 -0.143 0.000 1.172 255 P CA -0.422 62.634 63.100 -0.073 0.000 0.760 255 P CB 0.043 31.733 31.700 -0.017 0.000 0.773 256 P HA 0.155 nan 4.420 nan 0.000 0.297 256 P C 0.017 177.038 177.300 -0.465 0.000 1.303 256 P CA -0.136 62.621 63.100 -0.571 0.000 0.753 256 P CB 0.350 31.399 31.700 -1.085 0.000 1.281 257 F N -4.976 114.982 119.950 0.014 0.000 2.825 257 F HA -0.230 4.296 4.527 -0.002 0.000 0.358 257 F C 0.826 176.634 175.800 0.013 0.000 0.639 257 F CA 0.687 58.694 58.000 0.012 0.000 1.153 257 F CB -2.627 36.381 39.000 0.012 0.000 1.610 257 F HN 0.230 nan 8.300 nan 0.000 0.305 258 K N 1.004 121.469 120.400 0.108 0.000 2.180 258 K HA 0.427 4.746 4.320 -0.001 0.000 0.251 258 K C 0.476 177.120 176.600 0.073 0.000 1.014 258 K CA -0.125 56.214 56.287 0.086 0.000 0.913 258 K CB 0.548 33.080 32.500 0.053 0.000 1.008 258 K HN 0.276 nan 8.250 nan 0.000 0.490 259 Q N -0.540 119.297 119.800 0.062 0.000 2.484 259 Q HA 0.697 5.037 4.340 -0.001 0.000 0.285 259 Q C -1.527 174.499 176.000 0.044 0.000 1.097 259 Q CA -1.063 54.766 55.803 0.044 0.000 0.802 259 Q CB 2.424 31.181 28.738 0.031 0.000 1.444 259 Q HN 0.665 nan 8.270 nan 0.000 0.429 260 A N 1.203 124.045 122.820 0.036 0.000 2.572 260 A HA 0.693 5.012 4.320 -0.001 0.000 0.295 260 A C -1.521 176.059 177.584 -0.006 0.000 1.072 260 A CA -0.589 51.484 52.037 0.060 0.000 0.691 260 A CB 1.917 20.997 19.000 0.132 0.000 1.291 260 A HN 0.674 nan 8.150 nan 0.000 0.404 261 E N -0.337 119.861 120.200 -0.005 0.000 2.369 261 E HA 0.786 5.136 4.350 -0.001 0.000 0.270 261 E C -1.578 174.999 176.600 -0.039 0.000 0.909 261 E CA -0.522 55.772 56.400 -0.176 0.000 0.775 261 E CB 2.576 32.202 29.700 -0.125 0.000 1.270 261 E HN 0.754 nan 8.360 nan 0.000 0.445 262 F N -1.665 118.266 119.950 -0.031 0.000 2.770 262 F HA 0.423 4.950 4.527 -0.001 0.000 0.313 262 F C -1.729 174.047 175.800 -0.039 0.000 1.154 262 F CA -1.285 56.691 58.000 -0.040 0.000 0.923 262 F CB 0.774 39.745 39.000 -0.049 0.000 1.301 262 F HN 0.091 nan 8.300 nan 0.000 0.449 263 D N 2.072 122.612 120.400 0.233 0.000 2.168 263 D HA 0.577 5.216 4.640 -0.001 0.000 0.246 263 D C -0.498 175.908 176.300 0.176 0.000 1.050 263 D CA 0.055 54.124 54.000 0.115 0.000 0.857 263 D CB 2.570 43.383 40.800 0.022 0.000 1.169 263 D HN 0.595 nan 8.370 nan 0.000 0.453 264 I N 2.576 123.219 120.570 0.122 0.000 2.437 264 I HA 0.179 4.348 4.170 -0.001 0.000 0.279 264 I C -0.042 176.084 176.117 0.016 0.000 1.028 264 I CA -0.559 60.820 61.300 0.132 0.000 1.142 264 I CB 1.110 39.230 38.000 0.200 0.000 1.266 264 I HN 0.095 nan 8.210 nan 0.000 0.461 265 L N 5.865 127.089 121.223 0.002 0.000 2.397 265 L HA 0.263 4.602 4.340 -0.001 0.000 0.271 265 L C -0.177 176.705 176.870 0.021 0.000 1.148 265 L CA -0.509 54.282 54.840 -0.081 0.000 0.825 265 L CB 0.148 42.187 42.059 -0.032 0.000 1.117 265 L HN 0.418 nan 8.230 nan 0.000 0.456 266 Y N 1.792 122.124 120.300 0.052 0.000 2.916 266 Y HA -0.068 4.481 4.550 -0.002 0.000 0.344 266 Y C 1.577 177.515 175.900 0.064 0.000 1.282 266 Y CA 0.654 58.779 58.100 0.041 0.000 1.604 266 Y CB -0.043 38.428 38.460 0.019 0.000 1.207 266 Y HN 0.937 nan 8.280 nan 0.000 0.561 267 G N 2.182 111.127 108.800 0.242 0.000 2.184 267 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.264 267 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.264 267 G C -0.180 174.890 174.900 0.282 0.000 0.975 267 G CA 0.140 45.380 45.100 0.233 0.000 0.642 267 G HN 0.606 nan 8.290 nan 0.000 0.536 268 Q N -0.972 118.991 119.800 0.272 0.000 2.458 268 Q HA 0.629 4.969 4.340 -0.001 0.000 0.282 268 Q C 0.936 177.071 176.000 0.225 0.000 1.106 268 Q CA -0.572 55.340 55.803 0.183 0.000 0.814 268 Q CB 1.825 30.626 28.738 0.106 0.000 1.425 268 Q HN 0.320 nan 8.270 nan 0.000 0.437 269 G N 0.422 109.298 108.800 0.127 0.000 2.928 269 G HA2 0.284 4.244 3.960 -0.001 0.000 0.163 269 G HA3 0.284 4.244 3.960 -0.001 0.000 0.163 269 G C -0.033 175.027 174.900 0.266 0.000 1.573 269 G CA -0.500 44.751 45.100 0.251 0.000 1.084 269 G HN 0.426 nan 8.290 nan 0.000 0.569 270 I N 0.925 121.639 120.570 0.240 0.000 2.556 270 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 270 I C 0.807 176.894 176.117 -0.051 0.000 1.114 270 I CA -0.081 61.173 61.300 -0.078 0.000 1.418 270 I CB 0.884 38.568 38.000 -0.526 0.000 1.394 270 I HN 0.212 nan 8.210 nan 0.000 0.552 271 S N 6.449 122.147 115.700 -0.004 0.000 2.430 271 S HA 0.121 4.591 4.470 -0.001 0.000 0.282 271 S C 1.353 175.922 174.600 -0.052 0.000 1.186 271 S CA -0.433 57.757 58.200 -0.017 0.000 1.060 271 S CB 0.062 63.259 63.200 -0.004 0.000 0.966 271 S HN 0.685 nan 8.310 nan 0.000 0.501 272 R N 3.799 124.257 120.500 -0.069 0.000 2.070 272 R HA -0.126 4.213 4.340 -0.001 0.000 0.233 272 R C 1.530 177.789 176.300 -0.069 0.000 1.137 272 R CA 2.191 58.241 56.100 -0.083 0.000 0.945 272 R CB -0.347 29.905 30.300 -0.080 0.000 0.845 272 R HN 0.625 nan 8.270 nan 0.000 0.430 273 E N -0.206 119.957 120.200 -0.062 0.000 2.114 273 E HA -0.160 4.189 4.350 -0.001 0.000 0.199 273 E C 1.839 178.395 176.600 -0.072 0.000 1.008 273 E CA 1.632 57.992 56.400 -0.066 0.000 0.810 273 E CB -0.676 28.989 29.700 -0.058 0.000 0.739 273 E HN 0.633 nan 8.360 nan 0.000 0.456 274 G N -0.218 108.546 108.800 -0.060 0.000 2.446 274 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 274 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 274 G C 1.813 176.690 174.900 -0.039 0.000 1.168 274 G CA 1.069 46.135 45.100 -0.057 0.000 0.771 274 G HN 0.273 nan 8.290 nan 0.000 0.551 275 S N 0.241 115.925 115.700 -0.026 0.000 2.382 275 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 275 S C 2.303 176.882 174.600 -0.035 0.000 1.027 275 S CA 0.730 58.921 58.200 -0.016 0.000 0.991 275 S CB -0.212 62.968 63.200 -0.033 0.000 0.823 275 S HN 0.321 nan 8.310 nan 0.000 0.469 276 L N 0.623 121.811 121.223 -0.058 0.000 2.141 276 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 276 L C 1.957 178.792 176.870 -0.058 0.000 1.094 276 L CA 0.973 55.770 54.840 -0.071 0.000 0.763 276 L CB -0.430 41.572 42.059 -0.095 0.000 0.908 276 L HN 0.321 nan 8.230 nan 0.000 0.437 277 I N -0.651 119.880 120.570 -0.066 0.000 2.617 277 I HA -0.184 3.985 4.170 -0.001 0.000 0.256 277 I C 1.829 177.943 176.117 -0.004 0.000 1.167 277 I CA 0.710 61.968 61.300 -0.069 0.000 1.469 277 I CB -0.165 37.719 38.000 -0.193 0.000 1.098 277 I HN 0.247 nan 8.210 nan 0.000 0.436 278 D N 0.803 121.197 120.400 -0.010 0.000 2.144 278 D HA -0.053 4.586 4.640 -0.001 0.000 0.207 278 D C 2.358 178.642 176.300 -0.027 0.000 0.970 278 D CA 1.212 55.215 54.000 0.005 0.000 0.853 278 D CB -0.125 40.675 40.800 -0.001 0.000 1.007 278 D HN 0.234 nan 8.370 nan 0.000 0.469 279 M N 0.738 120.312 119.600 -0.044 0.000 2.117 279 M HA -0.025 4.455 4.480 -0.001 0.000 0.262 279 M C 2.408 178.695 176.300 -0.022 0.000 1.065 279 M CA 1.500 56.730 55.300 -0.116 0.000 1.114 279 M CB -0.778 31.821 32.600 -0.002 0.000 1.361 279 M HN -0.007 nan 8.290 nan 0.000 0.408 280 G N 0.131 108.978 108.800 0.077 0.000 2.442 280 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 280 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 280 G C 1.595 176.639 174.900 0.240 0.000 1.141 280 G CA 1.056 46.283 45.100 0.212 0.000 0.763 280 G HN 0.358 nan 8.290 nan 0.000 0.554 281 V N 1.348 121.349 119.914 0.145 0.000 2.323 281 V HA -0.089 4.031 4.120 -0.001 0.000 0.244 281 V C 2.825 178.961 176.094 0.070 0.000 1.041 281 V CA 2.561 64.945 62.300 0.140 0.000 1.025 281 V CB -0.244 31.679 31.823 0.166 0.000 0.656 281 V HN 0.766 nan 8.190 nan 0.000 0.451 282 E N -1.158 119.026 120.200 -0.028 0.000 2.150 282 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 282 E C 1.233 177.819 176.600 -0.023 0.000 0.985 282 E CA 1.584 57.927 56.400 -0.095 0.000 0.814 282 E CB -0.434 29.127 29.700 -0.231 0.000 0.752 282 E HN 0.749 nan 8.360 nan 0.000 0.466 283 H N -0.097 119.065 119.070 0.153 0.000 2.568 283 H HA 0.268 4.824 4.556 -0.001 0.000 0.302 283 H C 1.193 176.465 175.328 -0.094 0.000 1.065 283 H CA 0.095 56.212 56.048 0.115 0.000 1.140 283 H CB 0.444 30.425 29.762 0.365 0.000 1.474 283 H HN 0.439 nan 8.280 nan 0.000 0.545 284 G N 0.642 109.481 108.800 0.065 0.000 2.216 284 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.269 284 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.269 284 G C 1.006 175.892 174.900 -0.024 0.000 0.981 284 G CA 0.911 45.996 45.100 -0.025 0.000 0.658 284 G HN 0.447 nan 8.290 nan 0.000 0.539 285 F N 0.044 120.095 119.950 0.169 0.000 2.186 285 F HA 0.274 4.800 4.527 -0.001 0.000 0.299 285 F C 1.815 177.792 175.800 0.296 0.000 1.090 285 F CA 1.360 59.493 58.000 0.222 0.000 1.307 285 F CB 0.149 39.270 39.000 0.202 0.000 1.019 285 F HN 0.359 nan 8.300 nan 0.000 0.489 286 I N 0.048 120.869 120.570 0.418 0.000 2.406 286 I HA 0.456 4.626 4.170 -0.001 0.000 0.290 286 I C -0.140 176.119 176.117 0.238 0.000 0.999 286 I CA -1.042 60.475 61.300 0.362 0.000 1.124 286 I CB 1.117 39.303 38.000 0.311 0.000 1.289 286 I HN -0.186 nan 8.210 nan 0.000 0.441 287 R N 5.722 126.334 120.500 0.187 0.000 2.490 287 R HA 0.654 4.994 4.340 -0.001 0.000 0.278 287 R C -0.712 175.631 176.300 0.072 0.000 1.069 287 R CA -0.013 56.147 56.100 0.100 0.000 1.080 287 R CB 1.119 31.457 30.300 0.063 0.000 1.030 287 R HN 0.704 nan 8.270 nan 0.000 0.491 288 K N 1.515 121.906 120.400 -0.015 0.000 2.664 288 K HA 0.583 4.903 4.320 -0.001 0.000 0.234 288 K C -0.377 176.134 176.600 -0.148 0.000 0.980 288 K CA 0.040 56.226 56.287 -0.169 0.000 0.996 288 K CB 0.662 32.974 32.500 -0.314 0.000 1.190 288 K HN 0.965 nan 8.250 nan 0.000 0.479 289 S N 0.382 116.028 115.700 -0.090 0.000 2.592 289 S HA 0.635 5.105 4.470 -0.001 0.000 0.271 289 S C 1.005 175.557 174.600 -0.080 0.000 1.326 289 S CA -0.118 58.051 58.200 -0.051 0.000 1.024 289 S CB 0.450 63.646 63.200 -0.006 0.000 0.921 289 S HN 1.637 nan 8.310 nan 0.000 0.527 290 G N 0.671 109.438 108.800 -0.055 0.000 2.097 290 G HA2 0.372 4.331 3.960 -0.001 0.000 0.256 290 G HA3 0.372 4.331 3.960 -0.001 0.000 0.256 290 G C 0.890 175.772 174.900 -0.030 0.000 1.082 290 G CA 0.728 45.792 45.100 -0.060 0.000 0.956 290 G HN 1.614 nan 8.290 nan 0.000 0.420 291 S N 0.722 116.337 115.700 -0.140 0.000 2.427 291 S HA -0.165 4.304 4.470 -0.001 0.000 0.253 291 S C 0.208 174.642 174.600 -0.276 0.000 1.246 291 S CA 1.755 59.857 58.200 -0.162 0.000 1.421 291 S CB -1.417 61.760 63.200 -0.037 0.000 1.769 291 S HN 0.803 nan 8.310 nan 0.000 0.620 292 W N 0.994 122.153 121.300 -0.236 0.000 2.619 292 W HA 0.675 5.335 4.660 -0.001 0.000 0.327 292 W C -0.705 175.682 176.519 -0.221 0.000 1.027 292 W CA -0.631 56.638 57.345 -0.128 0.000 1.233 292 W CB 0.693 30.117 29.460 -0.061 0.000 1.370 292 W HN 0.061 nan 8.180 nan 0.000 0.453 293 F N 2.907 122.930 119.950 0.123 0.000 2.411 293 F HA 0.514 5.040 4.527 -0.001 0.000 0.350 293 F C 0.992 176.846 175.800 0.090 0.000 1.114 293 F CA -0.589 57.456 58.000 0.076 0.000 1.135 293 F CB 1.171 40.174 39.000 0.004 0.000 1.120 293 F HN 0.088 nan 8.300 nan 0.000 0.495 294 T N 0.457 115.157 114.554 0.243 0.000 2.893 294 T HA 0.489 4.838 4.350 -0.001 0.000 0.291 294 T C -1.609 173.237 174.700 0.243 0.000 1.028 294 T CA -0.793 61.414 62.100 0.179 0.000 0.995 294 T CB 1.683 70.615 68.868 0.106 0.000 1.051 294 T HN 0.444 nan 8.240 nan 0.000 0.470 295 Y N 1.462 121.810 120.300 0.079 0.000 2.363 295 Y HA 0.435 4.985 4.550 -0.001 0.000 0.325 295 Y C 0.397 176.353 175.900 0.094 0.000 0.984 295 Y CA -1.210 56.953 58.100 0.106 0.000 1.248 295 Y CB 0.944 39.481 38.460 0.128 0.000 1.116 295 Y HN 1.081 nan 8.280 nan 0.000 0.470 296 E N 4.647 124.599 120.200 -0.412 0.000 2.103 296 E HA -0.228 4.122 4.350 -0.001 0.000 0.186 296 E C 0.815 177.266 176.600 -0.249 0.000 1.392 296 E CA 1.395 57.539 56.400 -0.426 0.000 0.691 296 E CB -1.165 28.092 29.700 -0.739 0.000 1.068 296 E HN 1.243 nan 8.360 nan 0.000 0.328 297 G N 0.846 109.579 108.800 -0.112 0.000 2.165 297 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.226 297 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.226 297 G C -0.374 174.521 174.900 -0.008 0.000 1.035 297 G CA 0.244 45.311 45.100 -0.055 0.000 0.744 297 G HN 0.571 nan 8.290 nan 0.000 0.501 298 E N -1.411 118.801 120.200 0.021 0.000 2.431 298 E HA 0.473 4.822 4.350 -0.001 0.000 0.287 298 E C -0.912 175.708 176.600 0.033 0.000 1.032 298 E CA -1.159 55.277 56.400 0.060 0.000 0.839 298 E CB 0.655 30.441 29.700 0.143 0.000 1.218 298 E HN 0.057 nan 8.360 nan 0.000 0.424 299 Q N 1.516 121.309 119.800 -0.012 0.000 2.327 299 Q HA 0.268 4.607 4.340 -0.001 0.000 0.254 299 Q C -0.225 175.524 176.000 -0.417 0.000 0.952 299 Q CA -0.038 55.738 55.803 -0.045 0.000 0.884 299 Q CB 1.259 30.031 28.738 0.056 0.000 1.224 299 Q HN 0.697 nan 8.270 nan 0.000 0.422 300 L N 1.409 122.416 121.223 -0.360 0.000 2.425 300 L HA 0.539 4.878 4.340 -0.001 0.000 0.215 300 L C 0.701 177.341 176.870 -0.384 0.000 1.065 300 L CA 1.216 55.570 54.840 -0.809 0.000 0.842 300 L CB 0.052 41.937 42.059 -0.290 0.000 1.033 300 L HN 0.813 nan 8.230 nan 0.000 0.474 301 G N -0.709 108.067 108.800 -0.040 0.000 2.339 301 G HA2 0.003 3.962 3.960 -0.001 0.000 0.381 301 G HA3 0.003 3.962 3.960 -0.001 0.000 0.381 301 G C -1.329 173.270 174.900 -0.502 0.000 1.400 301 G CA -0.834 44.154 45.100 -0.187 0.000 1.002 301 G HN -0.081 nan 8.290 nan 0.000 0.633 302 Q N 0.099 119.192 119.800 -1.179 0.000 2.331 302 Q HA 0.552 4.891 4.340 -0.001 0.000 0.257 302 Q C 0.300 176.045 176.000 -0.426 0.000 0.957 302 Q CA 0.464 55.548 55.803 -1.198 0.000 0.923 302 Q CB 0.956 28.602 28.738 -1.820 0.000 1.212 302 Q HN 2.468 nan 8.270 nan 0.000 0.443 303 G N 3.273 112.032 108.800 -0.069 0.000 3.233 303 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 303 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 303 G C -0.060 174.860 174.900 0.032 0.000 1.153 303 G CA -0.190 44.934 45.100 0.039 0.000 0.853 303 G HN 0.710 nan 8.290 nan 0.000 0.582 304 K N 0.860 121.300 120.400 0.068 0.000 2.097 304 K HA -0.221 4.098 4.320 -0.001 0.000 0.214 304 K C 2.108 178.551 176.600 -0.262 0.000 1.052 304 K CA 2.853 58.997 56.287 -0.238 0.000 0.932 304 K CB -0.045 32.416 32.500 -0.064 0.000 0.716 304 K HN 0.553 nan 8.250 nan 0.000 0.455 305 E N 0.214 120.333 120.200 -0.136 0.000 2.072 305 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 305 E C 1.913 178.452 176.600 -0.102 0.000 0.985 305 E CA 0.823 57.158 56.400 -0.107 0.000 0.801 305 E CB -0.399 29.261 29.700 -0.065 0.000 0.750 305 E HN 0.409 nan 8.360 nan 0.000 0.452 306 N N 0.831 119.467 118.700 -0.107 0.000 2.104 306 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 306 N C 1.778 177.257 175.510 -0.052 0.000 1.024 306 N CA 1.343 54.348 53.050 -0.074 0.000 0.853 306 N CB -0.148 38.268 38.487 -0.118 0.000 1.008 306 N HN 0.112 nan 8.380 nan 0.000 0.424 307 A N 1.462 124.182 122.820 -0.167 0.000 1.902 307 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 307 A C 2.290 179.837 177.584 -0.063 0.000 1.181 307 A CA 1.156 53.089 52.037 -0.173 0.000 0.623 307 A CB -0.543 18.134 19.000 -0.538 0.000 0.818 307 A HN 0.223 nan 8.150 nan 0.000 0.443 308 R N -0.407 120.017 120.500 -0.127 0.000 2.083 308 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 308 R C 2.597 178.888 176.300 -0.015 0.000 1.137 308 R CA 2.407 58.461 56.100 -0.076 0.000 0.951 308 R CB -0.398 29.849 30.300 -0.089 0.000 0.851 308 R HN 0.515 nan 8.270 nan 0.000 0.434 309 K N 0.357 120.758 120.400 0.002 0.000 2.032 309 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 309 K C 1.820 178.453 176.600 0.056 0.000 1.048 309 K CA 1.863 58.164 56.287 0.023 0.000 0.927 309 K CB -1.343 31.176 32.500 0.031 0.000 0.712 309 K HN 0.328 nan 8.250 nan 0.000 0.441 310 F N 0.815 120.739 119.950 -0.042 0.000 2.065 310 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 310 F C 2.006 177.791 175.800 -0.026 0.000 1.112 310 F CA 1.713 59.702 58.000 -0.018 0.000 1.212 310 F CB -0.225 38.773 39.000 -0.004 0.000 0.975 310 F HN 0.095 nan 8.300 nan 0.000 0.476 311 L N 0.082 121.364 121.223 0.099 0.000 2.201 311 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 311 L C 2.697 179.521 176.870 -0.077 0.000 1.105 311 L CA 1.662 56.496 54.840 -0.010 0.000 0.775 311 L CB -1.698 40.369 42.059 0.012 0.000 0.913 311 L HN 0.292 nan 8.230 nan 0.000 0.440 312 L N -1.635 119.552 121.223 -0.061 0.000 2.027 312 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 312 L C 2.473 179.289 176.870 -0.090 0.000 1.074 312 L CA 2.230 57.032 54.840 -0.063 0.000 0.745 312 L CB -1.308 40.726 42.059 -0.041 0.000 0.898 312 L HN 0.287 nan 8.230 nan 0.000 0.433 313 E N -0.025 120.102 120.200 -0.122 0.000 2.028 313 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 313 E C 0.838 177.315 176.600 -0.204 0.000 0.984 313 E CA 0.815 57.126 56.400 -0.148 0.000 0.800 313 E CB -0.035 29.575 29.700 -0.150 0.000 0.758 313 E HN 0.636 nan 8.360 nan 0.000 0.448 314 N N 1.648 120.141 118.700 -0.346 0.000 3.178 314 N HA -0.033 4.706 4.740 -0.001 0.000 0.300 314 N C 0.510 175.904 175.510 -0.193 0.000 1.242 314 N CA 0.337 53.183 53.050 -0.340 0.000 1.192 314 N CB 0.597 38.702 38.487 -0.636 0.000 1.463 314 N HN 0.267 nan 8.380 nan 0.000 0.539 315 T N -2.543 111.933 114.554 -0.130 0.000 2.822 315 T HA -0.167 4.182 4.350 -0.001 0.000 0.270 315 T C 1.230 175.890 174.700 -0.067 0.000 1.064 315 T CA 1.054 63.102 62.100 -0.088 0.000 1.131 315 T CB 0.190 69.017 68.868 -0.068 0.000 0.858 315 T HN 0.157 nan 8.240 nan 0.000 0.483 316 D N 1.178 121.543 120.400 -0.058 0.000 2.097 316 D HA 0.002 4.641 4.640 -0.001 0.000 0.195 316 D C 1.214 177.506 176.300 -0.012 0.000 0.989 316 D CA 0.701 54.686 54.000 -0.026 0.000 0.827 316 D CB -0.329 40.465 40.800 -0.010 0.000 0.966 316 D HN 0.329 nan 8.370 nan 0.000 0.456 317 V N 0.126 120.034 119.914 -0.009 0.000 3.611 317 V HA 0.256 4.375 4.120 -0.001 0.000 0.296 317 V C 1.553 177.610 176.094 -0.062 0.000 1.091 317 V CA 0.415 62.724 62.300 0.015 0.000 1.103 317 V CB 1.016 32.898 31.823 0.098 0.000 1.157 317 V HN 0.479 nan 8.190 nan 0.000 0.471 318 A N 0.585 123.324 122.820 -0.135 0.000 1.699 318 A HA -0.358 3.962 4.320 -0.001 0.000 0.227 318 A C 1.635 179.143 177.584 -0.126 0.000 0.493 318 A CA 2.135 54.087 52.037 -0.141 0.000 1.113 318 A CB -2.322 16.622 19.000 -0.093 0.000 1.450 318 A HN 0.874 nan 8.150 nan 0.000 0.714 319 N N -0.345 118.304 118.700 -0.086 0.000 2.120 319 N HA -0.047 4.693 4.740 -0.001 0.000 0.188 319 N C 1.673 177.140 175.510 -0.071 0.000 1.024 319 N CA 1.701 54.709 53.050 -0.070 0.000 0.852 319 N CB -0.192 38.268 38.487 -0.046 0.000 1.003 319 N HN 0.807 nan 8.380 nan 0.000 0.424 320 E N 0.316 120.483 120.200 -0.055 0.000 2.107 320 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 320 E C 1.720 178.263 176.600 -0.095 0.000 0.982 320 E CA 0.656 57.042 56.400 -0.022 0.000 0.809 320 E CB 0.030 29.776 29.700 0.076 0.000 0.756 320 E HN 0.359 nan 8.360 nan 0.000 0.459 321 I N 0.957 121.396 120.570 -0.218 0.000 2.394 321 I HA -0.219 3.950 4.170 -0.001 0.000 0.251 321 I C 2.541 178.481 176.117 -0.295 0.000 1.136 321 I CA 1.007 62.106 61.300 -0.336 0.000 1.425 321 I CB -0.218 37.523 38.000 -0.431 0.000 1.079 321 I HN 0.229 nan 8.210 nan 0.000 0.425 322 E N 1.295 121.373 120.200 -0.203 0.000 2.028 322 E HA -0.284 4.066 4.350 -0.001 0.000 0.191 322 E C 2.129 178.627 176.600 -0.170 0.000 0.988 322 E CA 1.182 57.481 56.400 -0.168 0.000 0.799 322 E CB 0.132 29.762 29.700 -0.117 0.000 0.755 322 E HN 0.110 nan 8.360 nan 0.000 0.447 323 K N 1.316 121.637 120.400 -0.131 0.000 2.000 323 K HA -0.219 4.100 4.320 -0.001 0.000 0.218 323 K C 1.942 178.461 176.600 -0.135 0.000 1.053 323 K CA 2.142 58.371 56.287 -0.096 0.000 0.946 323 K CB -0.142 32.328 32.500 -0.050 0.000 0.723 323 K HN -0.003 nan 8.250 nan 0.000 0.446 324 K N -0.120 120.161 120.400 -0.197 0.000 2.032 324 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 324 K C 2.223 178.468 176.600 -0.592 0.000 1.048 324 K CA 1.962 58.069 56.287 -0.298 0.000 0.927 324 K CB -0.326 31.987 32.500 -0.312 0.000 0.712 324 K HN 0.205 nan 8.250 nan 0.000 0.441 325 I N 1.441 121.533 120.570 -0.796 0.000 2.286 325 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 325 I C 2.880 178.881 176.117 -0.194 0.000 1.115 325 I CA 1.611 62.573 61.300 -0.563 0.000 1.392 325 I CB -0.645 37.153 38.000 -0.337 0.000 1.065 325 I HN 0.231 nan 8.210 nan 0.000 0.418 326 K N 1.195 121.498 120.400 -0.162 0.000 1.973 326 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 326 K C 1.855 178.428 176.600 -0.045 0.000 1.047 326 K CA 1.895 58.134 56.287 -0.080 0.000 0.937 326 K CB -1.311 31.145 32.500 -0.074 0.000 0.721 326 K HN 0.485 nan 8.250 nan 0.000 0.440 327 E N 0.208 120.384 120.200 -0.040 0.000 2.086 327 E HA -0.218 4.131 4.350 -0.001 0.000 0.200 327 E C 2.291 178.908 176.600 0.029 0.000 1.012 327 E CA 1.278 57.679 56.400 0.002 0.000 0.812 327 E CB -0.057 29.655 29.700 0.020 0.000 0.743 327 E HN 0.362 nan 8.360 nan 0.000 0.453 328 K N 0.396 120.835 120.400 0.064 0.000 2.286 328 K HA -0.181 4.139 4.320 -0.001 0.000 0.203 328 K C 1.436 178.056 176.600 0.033 0.000 1.045 328 K CA 1.075 57.431 56.287 0.116 0.000 0.935 328 K CB 0.171 32.866 32.500 0.326 0.000 0.737 328 K HN 0.057 nan 8.250 nan 0.000 0.460 329 L N -2.523 118.705 121.223 0.008 0.000 2.691 329 L HA 0.309 4.648 4.340 -0.001 0.000 0.185 329 L C 0.650 177.519 176.870 -0.002 0.000 1.081 329 L CA 0.721 55.557 54.840 -0.007 0.000 0.865 329 L CB 0.396 42.450 42.059 -0.008 0.000 1.370 329 L HN 0.071 nan 8.230 nan 0.000 0.488 330 G N -0.590 108.207 108.800 -0.005 0.000 2.318 330 G HA2 0.513 4.472 3.960 -0.001 0.000 0.306 330 G HA3 0.513 4.472 3.960 -0.001 0.000 0.306 330 G C -1.202 173.689 174.900 -0.014 0.000 1.696 330 G CA -0.168 44.929 45.100 -0.007 0.000 0.905 330 G HN 0.201 nan 8.290 nan 0.000 0.700 331 I N 0.000 120.561 120.570 -0.016 0.000 2.984 331 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 331 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 331 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494