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 2zre_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 AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NNLRXXXXXX DATA SEQUENCE XXXXETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGIGAV 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 0.005 0.000 1.274 5 A CA 0.000 52.040 52.037 0.004 0.000 0.836 5 A CB 0.000 19.003 19.000 0.004 0.000 0.831 6 P HA 0.615 nan 4.420 nan 0.000 0.287 6 P C -1.672 175.632 177.300 0.006 0.000 1.281 6 P CA 0.336 63.440 63.100 0.006 0.000 0.781 6 P CB 1.296 32.999 31.700 0.006 0.000 0.903 7 D N 1.099 121.503 120.400 0.007 0.000 2.505 7 D HA 0.177 4.816 4.640 -0.001 0.000 0.250 7 D C 0.912 177.217 176.300 0.009 0.000 1.164 7 D CA -0.635 53.370 54.000 0.007 0.000 0.870 7 D CB 1.167 41.971 40.800 0.007 0.000 1.160 7 D HN 0.093 nan 8.370 nan 0.000 0.549 8 R N 2.231 122.737 120.500 0.009 0.000 2.096 8 R HA -0.161 4.178 4.340 -0.001 0.000 0.229 8 R C 1.278 177.585 176.300 0.012 0.000 1.134 8 R CA 1.289 57.395 56.100 0.011 0.000 0.917 8 R CB -0.182 30.125 30.300 0.011 0.000 0.832 8 R HN 0.427 nan 8.270 nan 0.000 0.430 9 E N 0.632 120.839 120.200 0.012 0.000 2.130 9 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 9 E C 2.301 178.909 176.600 0.012 0.000 0.998 9 E CA 2.366 58.773 56.400 0.013 0.000 0.806 9 E CB -0.097 29.610 29.700 0.012 0.000 0.738 9 E HN 0.382 nan 8.360 nan 0.000 0.459 10 K N -0.029 120.377 120.400 0.011 0.000 2.097 10 K HA 0.149 4.468 4.320 -0.001 0.000 0.205 10 K C 2.132 178.739 176.600 0.011 0.000 1.050 10 K CA 1.376 57.669 56.287 0.010 0.000 0.938 10 K CB -0.866 31.639 32.500 0.008 0.000 0.718 10 K HN 0.259 nan 8.250 nan 0.000 0.442 11 A N -0.215 122.612 122.820 0.011 0.000 2.167 11 A HA 0.319 4.638 4.320 -0.001 0.000 0.214 11 A C 2.160 179.753 177.584 0.016 0.000 1.151 11 A CA 1.222 53.267 52.037 0.012 0.000 0.735 11 A CB -0.168 18.839 19.000 0.012 0.000 0.802 11 A HN 0.427 nan 8.150 nan 0.000 0.467 12 L N -0.692 120.541 121.223 0.017 0.000 2.168 12 L HA 0.090 4.430 4.340 -0.001 0.000 0.203 12 L C 2.046 178.929 176.870 0.022 0.000 1.078 12 L CA 1.595 56.447 54.840 0.020 0.000 0.780 12 L CB -0.454 41.617 42.059 0.020 0.000 0.939 12 L HN 0.269 nan 8.230 nan 0.000 0.451 13 E N 0.072 120.283 120.200 0.019 0.000 2.058 13 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 13 E C 2.262 178.872 176.600 0.018 0.000 0.997 13 E CA 1.684 58.095 56.400 0.018 0.000 0.801 13 E CB -0.721 28.988 29.700 0.015 0.000 0.746 13 E HN 0.528 nan 8.360 nan 0.000 0.450 14 L N 0.612 121.844 121.223 0.015 0.000 2.046 14 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 14 L C 2.385 179.265 176.870 0.016 0.000 1.077 14 L CA 1.561 56.408 54.840 0.013 0.000 0.747 14 L CB -0.315 41.750 42.059 0.010 0.000 0.896 14 L HN 0.077 nan 8.230 nan 0.000 0.432 15 A N 0.047 122.880 122.820 0.022 0.000 1.851 15 A HA -0.306 4.013 4.320 -0.001 0.000 0.216 15 A C 2.226 179.834 177.584 0.039 0.000 1.195 15 A CA 2.388 54.443 52.037 0.030 0.000 0.622 15 A CB -0.672 18.348 19.000 0.033 0.000 0.831 15 A HN 0.518 nan 8.150 nan 0.000 0.444 16 M N -0.594 119.029 119.600 0.038 0.000 2.080 16 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 16 M C 2.583 178.908 176.300 0.041 0.000 1.068 16 M CA 1.570 56.897 55.300 0.045 0.000 1.109 16 M CB -0.637 31.986 32.600 0.038 0.000 1.342 16 M HN 0.500 nan 8.290 nan 0.000 0.405 17 A N -0.076 122.760 122.820 0.027 0.000 1.873 17 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 17 A C 2.160 179.748 177.584 0.007 0.000 1.193 17 A CA 1.720 53.766 52.037 0.016 0.000 0.629 17 A CB -0.825 18.180 19.000 0.009 0.000 0.826 17 A HN 0.480 nan 8.150 nan 0.000 0.447 18 Q N -0.442 119.361 119.800 0.005 0.000 2.084 18 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 18 Q C 2.155 178.142 176.000 -0.021 0.000 0.978 18 Q CA 1.476 57.268 55.803 -0.017 0.000 0.844 18 Q CB -0.395 28.339 28.738 -0.008 0.000 0.898 18 Q HN 0.796 nan 8.270 nan 0.000 0.426 19 I N 0.787 121.389 120.570 0.053 0.000 2.208 19 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 19 I C 1.675 177.883 176.117 0.151 0.000 1.097 19 I CA 1.368 62.765 61.300 0.161 0.000 1.363 19 I CB -0.247 37.862 38.000 0.181 0.000 1.051 19 I HN 0.084 nan 8.210 nan 0.000 0.413 20 D N 0.415 120.861 120.400 0.077 0.000 2.183 20 D HA -0.143 4.496 4.640 -0.001 0.000 0.203 20 D C 2.105 178.409 176.300 0.007 0.000 0.969 20 D CA 0.951 54.992 54.000 0.067 0.000 0.842 20 D CB 0.008 40.836 40.800 0.047 0.000 0.957 20 D HN 0.178 nan 8.370 nan 0.000 0.484 21 K N 0.021 120.391 120.400 -0.049 0.000 2.305 21 K HA 0.026 4.346 4.320 -0.001 0.000 0.199 21 K C 1.266 177.756 176.600 -0.183 0.000 1.047 21 K CA 0.472 56.708 56.287 -0.085 0.000 0.976 21 K CB 0.299 32.756 32.500 -0.071 0.000 0.765 21 K HN -0.042 nan 8.250 nan 0.000 0.474 22 N N -0.433 118.051 118.700 -0.360 0.000 2.415 22 N HA -0.008 4.731 4.740 -0.001 0.000 0.176 22 N C 0.129 175.124 175.510 -0.859 0.000 1.042 22 N CA 0.840 53.439 53.050 -0.752 0.000 0.902 22 N CB 0.388 38.138 38.487 -1.228 0.000 0.986 22 N HN 0.145 nan 8.380 nan 0.000 0.447 23 F N -0.708 119.245 119.950 0.005 0.000 2.915 23 F HA 0.391 4.918 4.527 -0.000 0.000 0.347 23 F C 0.922 176.728 175.800 0.010 0.000 1.104 23 F CA -0.287 57.717 58.000 0.006 0.000 1.126 23 F CB 0.420 39.423 39.000 0.005 0.000 1.145 23 F HN -0.145 nan 8.300 nan 0.000 0.541 24 G N 1.556 110.421 108.800 0.109 0.000 2.692 24 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.686 24 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.686 24 G C -0.611 174.335 174.900 0.077 0.000 1.243 24 G CA -1.297 43.849 45.100 0.076 0.000 0.782 24 G HN 0.142 nan 8.290 nan 0.000 0.625 25 K N 0.582 121.012 120.400 0.050 0.000 2.484 25 K HA 0.392 4.711 4.320 -0.001 0.000 0.280 25 K C 1.468 178.096 176.600 0.045 0.000 1.013 25 K CA 1.431 57.744 56.287 0.043 0.000 1.029 25 K CB 0.578 33.095 32.500 0.029 0.000 0.902 25 K HN 2.196 nan 8.250 nan 0.000 0.481 26 G N 1.123 109.949 108.800 0.043 0.000 2.201 26 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.212 26 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.212 26 G C 0.988 175.911 174.900 0.039 0.000 0.994 26 G CA 0.331 45.450 45.100 0.032 0.000 0.644 26 G HN 0.551 nan 8.290 nan 0.000 0.508 27 S N -1.089 114.652 115.700 0.069 0.000 2.400 27 S HA 0.271 4.740 4.470 -0.001 0.000 0.232 27 S C 0.940 175.571 174.600 0.052 0.000 1.025 27 S CA 1.975 60.222 58.200 0.078 0.000 0.993 27 S CB -0.033 63.270 63.200 0.171 0.000 0.808 27 S HN 1.747 nan 8.310 nan 0.000 0.478 28 V N 1.724 121.671 119.914 0.055 0.000 3.023 28 V HA 0.629 4.748 4.120 -0.001 0.000 0.294 28 V C -1.769 174.350 176.094 0.041 0.000 1.324 28 V CA -0.811 61.516 62.300 0.045 0.000 0.979 28 V CB 1.910 33.764 31.823 0.053 0.000 1.093 28 V HN 0.486 nan 8.190 nan 0.000 0.434 29 M N 4.624 124.246 119.600 0.037 0.000 2.490 29 M HA 0.661 5.140 4.480 -0.001 0.000 0.286 29 M C -1.071 175.253 176.300 0.040 0.000 1.185 29 M CA -0.873 54.447 55.300 0.033 0.000 0.912 29 M CB 2.145 34.759 32.600 0.023 0.000 1.744 29 M HN 0.496 nan 8.290 nan 0.000 0.494 30 R N 1.256 121.778 120.500 0.038 0.000 2.590 30 R HA 0.304 4.644 4.340 -0.001 0.000 0.274 30 R C 0.754 177.083 176.300 0.048 0.000 1.061 30 R CA -0.181 55.944 56.100 0.042 0.000 1.081 30 R CB 0.834 31.155 30.300 0.035 0.000 0.984 30 R HN 0.746 nan 8.270 nan 0.000 0.448 31 L N 1.540 122.801 121.223 0.064 0.000 2.093 31 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 31 L C 2.005 178.912 176.870 0.062 0.000 1.085 31 L CA 1.592 56.481 54.840 0.080 0.000 0.755 31 L CB -0.349 41.779 42.059 0.115 0.000 0.904 31 L HN 0.882 nan 8.230 nan 0.000 0.435 32 G N -0.824 108.007 108.800 0.050 0.000 3.026 32 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.208 32 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.208 32 G C 0.511 175.431 174.900 0.034 0.000 1.169 32 G CA -0.221 44.903 45.100 0.041 0.000 0.788 32 G HN 0.204 nan 8.290 nan 0.000 0.533 33 E N 0.884 121.104 120.200 0.033 0.000 2.428 33 E HA 0.208 4.558 4.350 -0.001 0.000 0.257 33 E C 0.004 176.619 176.600 0.026 0.000 1.197 33 E CA 0.185 56.601 56.400 0.027 0.000 0.974 33 E CB 0.326 30.041 29.700 0.025 0.000 0.976 33 E HN 0.346 nan 8.360 nan 0.000 0.463 34 E N 0.927 121.140 120.200 0.023 0.000 2.265 34 E HA 0.267 4.617 4.350 -0.001 0.000 0.262 34 E C -1.399 175.212 176.600 0.019 0.000 0.889 34 E CA -0.738 55.675 56.400 0.022 0.000 0.789 34 E CB 2.014 31.728 29.700 0.024 0.000 1.221 34 E HN 0.246 nan 8.360 nan 0.000 0.414 35 V N 2.896 122.820 119.914 0.017 0.000 2.432 35 V HA 0.426 4.545 4.120 -0.001 0.000 0.271 35 V C 0.701 176.804 176.094 0.014 0.000 1.046 35 V CA 0.216 62.525 62.300 0.014 0.000 0.945 35 V CB 0.779 32.609 31.823 0.011 0.000 0.992 35 V HN 0.844 nan 8.190 nan 0.000 0.471 36 R N 4.422 124.930 120.500 0.014 0.000 2.702 36 R HA 0.447 4.787 4.340 -0.001 0.000 0.314 36 R C 0.303 176.610 176.300 0.010 0.000 1.152 36 R CA -0.245 55.862 56.100 0.012 0.000 1.097 36 R CB -0.367 29.941 30.300 0.013 0.000 1.343 36 R HN 0.782 nan 8.270 nan 0.000 0.575 37 Q N 0.423 120.229 119.800 0.010 0.000 2.360 37 Q HA 0.321 4.660 4.340 -0.001 0.000 0.254 37 Q C -1.722 174.282 176.000 0.008 0.000 0.975 37 Q CA -1.955 53.854 55.803 0.009 0.000 0.912 37 Q CB 2.222 30.966 28.738 0.010 0.000 1.212 37 Q HN 0.175 nan 8.270 nan 0.000 0.452 38 P HA 0.063 nan 4.420 nan 0.000 0.224 38 P C 0.773 178.075 177.300 0.003 0.000 1.157 38 P CA 1.187 64.290 63.100 0.004 0.000 0.799 38 P CB -0.080 31.622 31.700 0.003 0.000 0.809 39 I N -2.767 117.806 120.570 0.005 0.000 4.909 39 I HA -0.302 3.867 4.170 -0.001 0.000 0.038 39 I C 0.513 176.632 176.117 0.003 0.000 0.635 39 I CA 1.371 62.674 61.300 0.006 0.000 0.200 39 I CB -2.087 35.917 38.000 0.007 0.000 0.319 39 I HN 0.099 nan 8.210 nan 0.000 0.150 40 S N 0.140 115.841 115.700 0.003 0.000 2.536 40 S HA 0.899 5.368 4.470 -0.001 0.000 0.271 40 S C -0.503 174.096 174.600 -0.002 0.000 1.134 40 S CA 0.115 58.314 58.200 -0.001 0.000 0.897 40 S CB 1.642 64.842 63.200 -0.000 0.000 1.094 40 S HN 2.518 nan 8.310 nan 0.000 0.473 41 V N -0.296 119.614 119.914 -0.006 0.000 3.114 41 V HA 0.709 4.828 4.120 -0.001 0.000 0.308 41 V C -1.287 174.800 176.094 -0.013 0.000 1.168 41 V CA -1.011 61.284 62.300 -0.009 0.000 1.015 41 V CB 1.711 33.528 31.823 -0.011 0.000 1.050 41 V HN 0.860 nan 8.190 nan 0.000 0.433 42 I N 2.421 122.983 120.570 -0.014 0.000 2.337 42 I HA 0.419 4.588 4.170 -0.001 0.000 0.285 42 I C -2.477 173.624 176.117 -0.027 0.000 1.041 42 I CA -1.952 59.336 61.300 -0.018 0.000 1.199 42 I CB 1.578 39.570 38.000 -0.014 0.000 1.370 42 I HN 0.416 nan 8.210 nan 0.000 0.470 43 P HA -0.117 nan 4.420 nan 0.000 0.259 43 P C 0.974 178.233 177.300 -0.069 0.000 1.163 43 P CA 0.598 63.663 63.100 -0.058 0.000 0.760 43 P CB 0.552 32.213 31.700 -0.065 0.000 0.762 44 T N 2.849 117.352 114.554 -0.085 0.000 3.113 44 T HA 0.064 4.414 4.350 -0.001 0.000 0.263 44 T C 1.512 176.101 174.700 -0.186 0.000 1.143 44 T CA 1.382 63.422 62.100 -0.100 0.000 1.090 44 T CB -1.033 67.777 68.868 -0.097 0.000 0.922 44 T HN 0.706 nan 8.240 nan 0.000 0.521 45 G N 0.295 108.946 108.800 -0.250 0.000 2.176 45 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.253 45 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.253 45 G C 0.279 174.853 174.900 -0.544 0.000 0.979 45 G CA 0.464 45.282 45.100 -0.469 0.000 0.641 45 G HN 0.885 nan 8.290 nan 0.000 0.530 46 S N -0.160 115.286 115.700 -0.424 0.000 2.707 46 S HA 0.632 5.101 4.470 -0.001 0.000 0.312 46 S C 1.607 176.073 174.600 -0.224 0.000 1.116 46 S CA -0.212 57.724 58.200 -0.440 0.000 1.078 46 S CB 0.527 63.320 63.200 -0.679 0.000 0.997 46 S HN 0.383 nan 8.310 nan 0.000 0.477 47 I N 3.734 124.196 120.570 -0.180 0.000 2.208 47 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 47 I C 2.656 178.729 176.117 -0.074 0.000 1.097 47 I CA 1.532 62.758 61.300 -0.123 0.000 1.363 47 I CB -0.686 37.236 38.000 -0.131 0.000 1.051 47 I HN 0.735 nan 8.210 nan 0.000 0.413 48 S N 1.720 117.397 115.700 -0.038 0.000 2.348 48 S HA -0.211 4.258 4.470 -0.001 0.000 0.221 48 S C 2.021 176.645 174.600 0.039 0.000 1.033 48 S CA 1.107 59.317 58.200 0.016 0.000 1.010 48 S CB -1.026 62.221 63.200 0.079 0.000 0.891 48 S HN 0.352 nan 8.310 nan 0.000 0.442 49 L N 2.646 123.905 121.223 0.061 0.000 2.012 49 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 49 L C 1.831 178.706 176.870 0.008 0.000 1.073 49 L CA 2.081 56.957 54.840 0.061 0.000 0.748 49 L CB -1.170 40.930 42.059 0.067 0.000 0.891 49 L HN 0.144 nan 8.230 nan 0.000 0.431 50 D N -0.753 119.629 120.400 -0.031 0.000 2.116 50 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 50 D C 2.287 178.579 176.300 -0.014 0.000 0.998 50 D CA 1.869 55.848 54.000 -0.034 0.000 0.836 50 D CB -0.310 40.454 40.800 -0.059 0.000 0.951 50 D HN 0.297 nan 8.370 nan 0.000 0.449 51 V N 1.260 121.170 119.914 -0.007 0.000 2.427 51 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 51 V C 2.506 178.615 176.094 0.026 0.000 1.051 51 V CA 1.603 63.910 62.300 0.012 0.000 1.048 51 V CB -0.785 31.051 31.823 0.021 0.000 0.666 51 V HN 0.178 nan 8.190 nan 0.000 0.456 52 A N -0.125 122.713 122.820 0.030 0.000 1.972 52 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 52 A C 2.151 179.747 177.584 0.020 0.000 1.169 52 A CA 1.675 53.734 52.037 0.036 0.000 0.635 52 A CB -0.522 18.506 19.000 0.046 0.000 0.810 52 A HN 0.527 nan 8.150 nan 0.000 0.446 53 L N -1.436 119.793 121.223 0.010 0.000 2.376 53 L HA 0.089 4.428 4.340 -0.001 0.000 0.219 53 L C 2.009 178.878 176.870 -0.002 0.000 1.133 53 L CA 0.737 55.576 54.840 -0.002 0.000 0.816 53 L CB -0.269 41.788 42.059 -0.004 0.000 0.933 53 L HN 0.594 nan 8.230 nan 0.000 0.449 54 G N 0.867 109.671 108.800 0.007 0.000 2.212 54 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.266 54 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.266 54 G C 0.850 175.754 174.900 0.006 0.000 0.978 54 G CA 0.669 45.775 45.100 0.010 0.000 0.632 54 G HN 0.556 nan 8.290 nan 0.000 0.537 55 I N -3.901 116.669 120.570 0.001 0.000 4.225 55 I HA 0.599 4.768 4.170 -0.001 0.000 0.327 55 I C 1.479 177.593 176.117 -0.006 0.000 1.422 55 I CA 0.437 61.737 61.300 -0.001 0.000 1.150 55 I CB 0.583 38.583 38.000 -0.001 0.000 1.192 55 I HN 1.147 nan 8.210 nan 0.000 0.440 56 G N 0.985 109.779 108.800 -0.010 0.000 2.157 56 G HA2 0.022 3.981 3.960 -0.001 0.000 0.248 56 G HA3 0.022 3.981 3.960 -0.001 0.000 0.248 56 G C 0.417 175.301 174.900 -0.028 0.000 0.979 56 G CA -0.080 45.008 45.100 -0.020 0.000 0.650 56 G HN 1.357 nan 8.290 nan 0.000 0.529 57 G N -1.562 107.225 108.800 -0.022 0.000 2.345 57 G HA2 0.488 4.447 3.960 -0.001 0.000 0.285 57 G HA3 0.488 4.447 3.960 -0.001 0.000 0.285 57 G C -0.806 174.085 174.900 -0.014 0.000 1.297 57 G CA -0.495 44.590 45.100 -0.025 0.000 0.875 57 G HN 0.908 nan 8.290 nan 0.000 0.506 58 L N 2.666 123.882 121.223 -0.012 0.000 2.360 58 L HA 0.348 4.687 4.340 -0.001 0.000 0.276 58 L C -1.543 175.327 176.870 -0.000 0.000 1.121 58 L CA -1.519 53.320 54.840 -0.002 0.000 0.845 58 L CB 1.084 43.143 42.059 0.000 0.000 1.143 58 L HN 0.344 nan 8.230 nan 0.000 0.452 59 P HA 0.065 nan 4.420 nan 0.000 0.269 59 P C -0.734 176.571 177.300 0.009 0.000 1.209 59 P CA -0.146 62.959 63.100 0.007 0.000 0.776 59 P CB 0.751 32.458 31.700 0.012 0.000 0.876 60 R N 0.631 121.135 120.500 0.007 0.000 2.500 60 R HA 0.437 4.777 4.340 -0.001 0.000 0.275 60 R C 1.257 177.565 176.300 0.013 0.000 1.051 60 R CA 0.376 56.480 56.100 0.006 0.000 1.088 60 R CB 0.211 30.512 30.300 0.002 0.000 1.063 60 R HN 0.842 nan 8.270 nan 0.000 0.511 61 G N 1.184 109.992 108.800 0.013 0.000 2.162 61 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 61 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 61 G C 0.027 174.949 174.900 0.036 0.000 0.976 61 G CA 0.054 45.166 45.100 0.021 0.000 0.655 61 G HN 0.378 nan 8.290 nan 0.000 0.533 62 R N -0.797 119.728 120.500 0.040 0.000 2.856 62 R HA 0.717 5.056 4.340 -0.001 0.000 0.258 62 R C -0.040 176.311 176.300 0.085 0.000 1.066 62 R CA -0.942 55.197 56.100 0.065 0.000 1.045 62 R CB 1.083 31.418 30.300 0.059 0.000 1.178 62 R HN 0.164 nan 8.270 nan 0.000 0.499 63 V N 2.724 122.717 119.914 0.132 0.000 2.383 63 V HA 0.295 4.414 4.120 -0.001 0.000 0.275 63 V C -0.044 176.159 176.094 0.182 0.000 1.036 63 V CA -0.452 61.975 62.300 0.211 0.000 0.889 63 V CB 1.103 33.084 31.823 0.263 0.000 0.985 63 V HN 0.412 nan 8.190 nan 0.000 0.459 64 I N 4.331 125.015 120.570 0.189 0.000 2.474 64 I HA 0.438 4.608 4.170 -0.001 0.000 0.294 64 I C 0.001 176.243 176.117 0.210 0.000 1.005 64 I CA -0.320 61.066 61.300 0.142 0.000 1.113 64 I CB 1.883 39.929 38.000 0.076 0.000 1.289 64 I HN 0.651 nan 8.210 nan 0.000 0.436 65 E N 6.494 126.795 120.200 0.169 0.000 2.158 65 E HA 0.555 4.904 4.350 -0.001 0.000 0.271 65 E C -1.323 175.355 176.600 0.130 0.000 0.911 65 E CA -0.466 56.052 56.400 0.196 0.000 0.767 65 E CB 1.191 31.005 29.700 0.189 0.000 1.120 65 E HN 0.498 nan 8.360 nan 0.000 0.405 66 I N 6.636 127.281 120.570 0.125 0.000 2.428 66 I HA 0.220 4.389 4.170 -0.001 0.000 0.279 66 I C -0.818 175.345 176.117 0.077 0.000 1.040 66 I CA -0.877 60.446 61.300 0.038 0.000 1.171 66 I CB 0.065 38.092 38.000 0.046 0.000 1.312 66 I HN 0.486 nan 8.210 nan 0.000 0.470 67 Y N 4.281 124.614 120.300 0.054 0.000 2.568 67 Y HA 0.977 5.527 4.550 0.001 0.000 0.327 67 Y C 0.151 176.074 175.900 0.037 0.000 1.163 67 Y CA -1.407 56.718 58.100 0.041 0.000 1.219 67 Y CB 1.643 40.118 38.460 0.025 0.000 1.308 67 Y HN 0.553 nan 8.280 nan 0.000 0.503 68 G N 0.835 109.839 108.800 0.341 0.000 2.352 68 G HA2 0.322 4.281 3.960 -0.001 0.000 0.303 68 G HA3 0.322 4.281 3.960 -0.001 0.000 0.303 68 G C -3.553 171.425 174.900 0.130 0.000 1.593 68 G CA -1.328 43.877 45.100 0.175 0.000 0.963 68 G HN 0.535 nan 8.290 nan 0.000 0.685 69 P HA 0.454 nan 4.420 nan 0.000 0.271 69 P C 0.767 178.098 177.300 0.051 0.000 1.233 69 P CA 0.572 63.709 63.100 0.062 0.000 0.789 69 P CB 0.226 31.953 31.700 0.044 0.000 0.951 70 E N 0.095 120.319 120.200 0.040 0.000 2.458 70 E HA 0.078 4.427 4.350 -0.001 0.000 0.264 70 E C 0.914 177.531 176.600 0.028 0.000 1.097 70 E CA 0.718 57.139 56.400 0.035 0.000 0.973 70 E CB -1.091 28.625 29.700 0.026 0.000 0.963 70 E HN 0.484 nan 8.360 nan 0.000 0.451 71 S N -1.119 114.597 115.700 0.026 0.000 3.011 71 S HA -0.264 4.205 4.470 -0.001 0.000 0.278 71 S C 1.616 176.230 174.600 0.023 0.000 1.300 71 S CA 1.724 59.935 58.200 0.017 0.000 1.248 71 S CB -1.971 61.232 63.200 0.005 0.000 1.517 71 S HN 1.638 nan 8.310 nan 0.000 0.685 72 S N -0.071 115.648 115.700 0.032 0.000 2.470 72 S HA 0.447 4.916 4.470 -0.001 0.000 0.225 72 S C 1.518 176.146 174.600 0.046 0.000 1.006 72 S CA 1.001 59.215 58.200 0.024 0.000 0.934 72 S CB 0.541 63.752 63.200 0.019 0.000 0.778 72 S HN 1.858 nan 8.310 nan 0.000 0.517 73 G N 0.718 109.569 108.800 0.085 0.000 2.240 73 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.181 73 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.181 73 G C 0.573 175.574 174.900 0.168 0.000 1.028 73 G CA 0.043 45.234 45.100 0.152 0.000 0.760 73 G HN 0.387 nan 8.290 nan 0.000 0.508 74 K N -0.017 120.456 120.400 0.122 0.000 2.025 74 K HA 0.011 4.330 4.320 -0.001 0.000 0.207 74 K C 2.481 179.155 176.600 0.124 0.000 1.049 74 K CA 1.857 58.211 56.287 0.111 0.000 0.933 74 K CB -0.183 32.368 32.500 0.085 0.000 0.714 74 K HN 0.230 nan 8.250 nan 0.000 0.438 75 T N 0.505 115.140 114.554 0.134 0.000 2.904 75 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 75 T C 1.842 176.633 174.700 0.152 0.000 1.059 75 T CA 1.336 63.530 62.100 0.157 0.000 1.137 75 T CB -0.238 68.737 68.868 0.179 0.000 0.879 75 T HN 0.234 nan 8.240 nan 0.000 0.467 76 T N 2.060 116.718 114.554 0.173 0.000 2.635 76 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 76 T C 2.132 176.899 174.700 0.112 0.000 1.040 76 T CA 1.311 63.508 62.100 0.162 0.000 1.156 76 T CB -0.618 68.400 68.868 0.250 0.000 0.863 76 T HN 0.131 nan 8.240 nan 0.000 0.430 77 V N 1.723 121.733 119.914 0.160 0.000 2.220 77 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 77 V C 2.884 179.037 176.094 0.097 0.000 1.049 77 V CA 1.935 64.314 62.300 0.131 0.000 1.003 77 V CB -1.384 30.503 31.823 0.105 0.000 0.634 77 V HN 0.573 nan 8.190 nan 0.000 0.444 78 A N -0.382 122.492 122.820 0.090 0.000 1.940 78 A HA -0.263 4.056 4.320 -0.001 0.000 0.221 78 A C 2.226 179.852 177.584 0.070 0.000 1.190 78 A CA 2.392 54.477 52.037 0.080 0.000 0.647 78 A CB -0.710 18.352 19.000 0.103 0.000 0.821 78 A HN 0.534 nan 8.150 nan 0.000 0.457 79 L N -2.204 119.043 121.223 0.041 0.000 2.056 79 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 79 L C 2.570 179.382 176.870 -0.097 0.000 1.078 79 L CA 1.809 56.617 54.840 -0.053 0.000 0.749 79 L CB -0.715 41.248 42.059 -0.159 0.000 0.901 79 L HN 0.535 nan 8.230 nan 0.000 0.433 80 H N -0.677 118.352 119.070 -0.069 0.000 2.321 80 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 80 H C 2.320 177.605 175.328 -0.071 0.000 1.087 80 H CA 1.273 57.264 56.048 -0.094 0.000 1.319 80 H CB 0.024 29.715 29.762 -0.118 0.000 1.379 80 H HN 0.365 nan 8.280 nan 0.000 0.501 81 A N 0.295 123.164 122.820 0.081 0.000 1.940 81 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 81 A C 2.548 180.141 177.584 0.015 0.000 1.176 81 A CA 1.781 53.836 52.037 0.030 0.000 0.631 81 A CB -0.835 18.177 19.000 0.020 0.000 0.814 81 A HN 0.251 nan 8.150 nan 0.000 0.446 82 V N -0.317 119.606 119.914 0.016 0.000 2.307 82 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 82 V C 3.059 179.147 176.094 -0.010 0.000 1.045 82 V CA 1.874 64.178 62.300 0.007 0.000 1.024 82 V CB -1.279 30.556 31.823 0.020 0.000 0.651 82 V HN 0.627 nan 8.190 nan 0.000 0.449 83 A N 0.387 123.194 122.820 -0.022 0.000 1.883 83 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 83 A C 2.121 179.696 177.584 -0.015 0.000 1.186 83 A CA 2.153 54.173 52.037 -0.028 0.000 0.624 83 A CB -0.716 18.262 19.000 -0.037 0.000 0.822 83 A HN 0.593 nan 8.150 nan 0.000 0.444 84 N N 0.314 119.011 118.700 -0.004 0.000 2.058 84 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 84 N C 2.008 177.508 175.510 -0.017 0.000 1.037 84 N CA 1.654 54.695 53.050 -0.014 0.000 0.848 84 N CB -0.613 37.862 38.487 -0.020 0.000 1.021 84 N HN 0.458 nan 8.380 nan 0.000 0.422 85 A N 1.403 124.215 122.820 -0.013 0.000 1.917 85 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 85 A C 2.143 179.719 177.584 -0.014 0.000 1.182 85 A CA 1.520 53.550 52.037 -0.013 0.000 0.633 85 A CB -0.636 18.358 19.000 -0.010 0.000 0.819 85 A HN 0.416 nan 8.150 nan 0.000 0.448 86 Q N -1.045 118.746 119.800 -0.016 0.000 2.230 86 Q HA 0.032 4.371 4.340 -0.001 0.000 0.202 86 Q C 2.297 178.286 176.000 -0.019 0.000 0.963 86 Q CA 0.992 56.784 55.803 -0.018 0.000 0.866 86 Q CB -0.288 28.437 28.738 -0.022 0.000 0.931 86 Q HN 0.697 nan 8.270 nan 0.000 0.452 87 A N 0.904 123.711 122.820 -0.021 0.000 2.014 87 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 87 A C 2.046 179.619 177.584 -0.020 0.000 1.163 87 A CA 1.153 53.177 52.037 -0.022 0.000 0.652 87 A CB -0.272 18.713 19.000 -0.024 0.000 0.808 87 A HN 0.320 nan 8.150 nan 0.000 0.449 88 A N -1.315 121.494 122.820 -0.018 0.000 2.276 88 A HA 0.424 4.743 4.320 -0.001 0.000 0.212 88 A C 1.597 179.173 177.584 -0.014 0.000 1.230 88 A CA 0.984 53.011 52.037 -0.016 0.000 0.844 88 A CB -1.124 17.867 19.000 -0.016 0.000 0.860 88 A HN 1.809 nan 8.150 nan 0.000 0.486 89 G N -1.624 107.168 108.800 -0.015 0.000 2.147 89 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.244 89 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.244 89 G C 0.577 175.470 174.900 -0.012 0.000 1.005 89 G CA 0.265 45.357 45.100 -0.013 0.000 0.713 89 G HN 1.357 nan 8.290 nan 0.000 0.515 90 G N -0.874 107.919 108.800 -0.012 0.000 2.451 90 G HA2 0.674 4.633 3.960 -0.001 0.000 0.303 90 G HA3 0.674 4.633 3.960 -0.001 0.000 0.303 90 G C 0.051 174.945 174.900 -0.010 0.000 1.166 90 G CA -0.966 44.128 45.100 -0.010 0.000 0.884 90 G HN 0.616 nan 8.290 nan 0.000 0.514 91 I N 0.834 121.399 120.570 -0.008 0.000 2.392 91 I HA 0.537 4.707 4.170 -0.001 0.000 0.295 91 I C 0.516 176.630 176.117 -0.004 0.000 0.985 91 I CA -0.606 60.691 61.300 -0.006 0.000 1.221 91 I CB 1.850 39.846 38.000 -0.005 0.000 1.366 91 I HN 0.517 nan 8.210 nan 0.000 0.467 92 A N 4.746 127.567 122.820 0.002 0.000 2.356 92 A HA 0.946 5.265 4.320 -0.001 0.000 0.323 92 A C -0.759 176.841 177.584 0.027 0.000 1.119 92 A CA -0.576 51.468 52.037 0.011 0.000 0.790 92 A CB 1.619 20.630 19.000 0.019 0.000 1.273 92 A HN 0.807 nan 8.150 nan 0.000 0.452 93 A N 0.447 123.286 122.820 0.031 0.000 2.386 93 A HA 0.771 5.090 4.320 -0.001 0.000 0.311 93 A C -1.453 176.190 177.584 0.098 0.000 1.068 93 A CA -0.357 51.710 52.037 0.050 0.000 0.743 93 A CB 0.904 19.907 19.000 0.005 0.000 1.258 93 A HN 1.333 nan 8.150 nan 0.000 0.429 94 F N 3.652 123.581 119.950 -0.036 0.000 2.532 94 F HA 0.431 4.957 4.527 -0.002 0.000 0.365 94 F C -0.595 175.192 175.800 -0.021 0.000 1.112 94 F CA -0.805 57.175 58.000 -0.034 0.000 1.082 94 F CB 0.976 39.963 39.000 -0.021 0.000 1.319 94 F HN 0.379 nan 8.300 nan 0.000 0.457 95 I N 4.173 124.614 120.570 -0.215 0.000 2.357 95 I HA 0.035 4.204 4.170 -0.001 0.000 0.300 95 I C 0.088 176.108 176.117 -0.161 0.000 1.159 95 I CA 0.047 61.273 61.300 -0.124 0.000 1.339 95 I CB -0.596 37.316 38.000 -0.146 0.000 1.458 95 I HN 0.477 nan 8.210 nan 0.000 0.577 96 D N 5.483 125.942 120.400 0.099 0.000 2.295 96 D HA 0.448 5.087 4.640 -0.001 0.000 0.248 96 D C 0.486 176.844 176.300 0.097 0.000 1.154 96 D CA -0.201 53.919 54.000 0.200 0.000 0.857 96 D CB 1.300 42.367 40.800 0.446 0.000 1.117 96 D HN 0.562 nan 8.370 nan 0.000 0.468 97 A N 4.038 126.838 122.820 -0.033 0.000 2.603 97 A HA 0.172 4.491 4.320 -0.001 0.000 0.277 97 A C 1.075 178.431 177.584 -0.380 0.000 1.158 97 A CA -0.324 51.618 52.037 -0.158 0.000 0.962 97 A CB 0.318 19.271 19.000 -0.077 0.000 1.189 97 A HN 0.505 nan 8.150 nan 0.000 0.552 98 E N -0.398 119.607 120.200 -0.326 0.000 2.421 98 E HA 0.082 4.431 4.350 -0.001 0.000 0.209 98 E C -0.510 175.945 176.600 -0.242 0.000 0.871 98 E CA 0.155 56.393 56.400 -0.270 0.000 1.064 98 E CB 0.101 29.775 29.700 -0.043 0.000 1.075 98 E HN 0.589 nan 8.360 nan 0.000 0.513 99 H N -0.817 118.307 119.070 0.091 0.000 2.826 99 H HA -0.173 4.383 4.556 -0.001 0.000 0.306 99 H C 0.622 175.982 175.328 0.053 0.000 1.235 99 H CA 0.832 56.921 56.048 0.067 0.000 1.150 99 H CB -2.276 27.513 29.762 0.044 0.000 1.409 99 H HN 0.263 nan 8.280 nan 0.000 0.420 100 A N -0.313 122.592 122.820 0.141 0.000 2.312 100 A HA 0.244 4.563 4.320 -0.001 0.000 0.215 100 A C 1.100 178.716 177.584 0.054 0.000 1.256 100 A CA 0.062 52.151 52.037 0.087 0.000 0.966 100 A CB 0.687 19.731 19.000 0.074 0.000 1.053 100 A HN 0.186 nan 8.150 nan 0.000 0.510 101 L N 1.449 122.697 121.223 0.043 0.000 2.578 101 L HA 0.181 4.521 4.340 -0.001 0.000 0.279 101 L C -0.520 176.316 176.870 -0.057 0.000 1.227 101 L CA 0.485 55.281 54.840 -0.074 0.000 0.900 101 L CB 0.120 41.981 42.059 -0.330 0.000 1.144 101 L HN 0.232 nan 8.230 nan 0.000 0.496 102 D N 7.285 127.669 120.400 -0.027 0.000 2.472 102 D HA 0.299 4.938 4.640 -0.001 0.000 0.234 102 D C -1.790 174.507 176.300 -0.005 0.000 1.088 102 D CA -2.152 51.849 54.000 0.002 0.000 0.882 102 D CB 1.402 42.224 40.800 0.036 0.000 1.037 102 D HN 0.431 nan 8.370 nan 0.000 0.520 103 P HA -0.187 nan 4.420 nan 0.000 0.216 103 P C 1.099 178.371 177.300 -0.047 0.000 1.153 103 P CA 0.849 63.902 63.100 -0.079 0.000 0.858 103 P CB 0.687 32.340 31.700 -0.079 0.000 0.789 104 E N -0.442 119.752 120.200 -0.011 0.000 2.049 104 E HA -0.221 4.128 4.350 -0.001 0.000 0.198 104 E C 2.143 178.759 176.600 0.027 0.000 1.007 104 E CA 1.271 57.673 56.400 0.003 0.000 0.809 104 E CB -1.362 28.349 29.700 0.018 0.000 0.749 104 E HN 0.365 nan 8.360 nan 0.000 0.450 105 Y N 1.001 121.260 120.300 -0.069 0.000 2.207 105 Y HA -0.192 4.357 4.550 -0.001 0.000 0.287 105 Y C 2.121 177.961 175.900 -0.100 0.000 1.156 105 Y CA 1.563 59.619 58.100 -0.074 0.000 1.182 105 Y CB -0.513 37.907 38.460 -0.067 0.000 0.979 105 Y HN 0.019 nan 8.280 nan 0.000 0.521 106 A N 0.526 123.224 122.820 -0.203 0.000 1.902 106 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 106 A C 2.310 179.722 177.584 -0.287 0.000 1.181 106 A CA 1.927 53.768 52.037 -0.325 0.000 0.623 106 A CB -0.671 18.204 19.000 -0.210 0.000 0.818 106 A HN 0.503 nan 8.150 nan 0.000 0.443 107 K N -0.530 119.763 120.400 -0.179 0.000 2.063 107 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 107 K C 2.160 178.664 176.600 -0.160 0.000 1.048 107 K CA 1.838 58.042 56.287 -0.138 0.000 0.928 107 K CB -0.154 32.294 32.500 -0.086 0.000 0.713 107 K HN 0.477 nan 8.250 nan 0.000 0.442 108 K N 0.999 121.289 120.400 -0.184 0.000 2.280 108 K HA -0.087 4.232 4.320 -0.001 0.000 0.202 108 K C 1.403 177.858 176.600 -0.241 0.000 1.047 108 K CA 0.873 57.058 56.287 -0.170 0.000 0.942 108 K CB 0.097 32.526 32.500 -0.117 0.000 0.739 108 K HN 0.101 nan 8.250 nan 0.000 0.457 109 L N -0.531 120.452 121.223 -0.400 0.000 2.612 109 L HA 0.204 4.543 4.340 -0.001 0.000 0.230 109 L C 0.921 177.648 176.870 -0.238 0.000 1.140 109 L CA 0.329 54.895 54.840 -0.457 0.000 0.896 109 L CB 0.185 41.754 42.059 -0.817 0.000 1.065 109 L HN 0.483 nan 8.230 nan 0.000 0.447 110 G N 0.305 109.003 108.800 -0.171 0.000 2.132 110 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 110 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 110 G C 0.098 174.939 174.900 -0.098 0.000 0.989 110 G CA -0.051 44.989 45.100 -0.100 0.000 0.676 110 G HN 0.105 nan 8.290 nan 0.000 0.522 111 V N 0.671 120.505 119.914 -0.133 0.000 2.546 111 V HA 0.471 4.590 4.120 -0.001 0.000 0.284 111 V C 0.511 176.553 176.094 -0.087 0.000 1.050 111 V CA 0.098 62.333 62.300 -0.108 0.000 0.981 111 V CB 1.803 33.544 31.823 -0.136 0.000 0.990 111 V HN 0.400 nan 8.190 nan 0.000 0.474 112 D N 2.985 123.346 120.400 -0.064 0.000 2.494 112 D HA 0.132 4.771 4.640 -0.001 0.000 0.217 112 D C 1.481 177.750 176.300 -0.053 0.000 1.153 112 D CA 0.233 54.202 54.000 -0.053 0.000 0.954 112 D CB 0.996 41.773 40.800 -0.039 0.000 1.034 112 D HN 0.721 nan 8.370 nan 0.000 0.518 113 T N 0.606 115.122 114.554 -0.064 0.000 2.635 113 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 113 T C 1.336 176.007 174.700 -0.047 0.000 1.040 113 T CA 1.349 63.409 62.100 -0.066 0.000 1.156 113 T CB -0.301 68.523 68.868 -0.072 0.000 0.863 113 T HN 0.260 nan 8.240 nan 0.000 0.430 114 D N 1.695 122.071 120.400 -0.039 0.000 2.172 114 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 114 D C 2.065 178.351 176.300 -0.023 0.000 0.999 114 D CA 1.599 55.582 54.000 -0.029 0.000 0.856 114 D CB -0.482 40.303 40.800 -0.026 0.000 0.934 114 D HN 0.492 nan 8.370 nan 0.000 0.453 115 S N -0.161 115.525 115.700 -0.023 0.000 2.605 115 S HA 0.096 4.566 4.470 -0.001 0.000 0.217 115 S C 0.519 175.112 174.600 -0.012 0.000 0.958 115 S CA -0.486 57.705 58.200 -0.016 0.000 0.919 115 S CB 0.236 63.426 63.200 -0.017 0.000 0.780 115 S HN 0.105 nan 8.310 nan 0.000 0.507 116 L N 2.641 123.855 121.223 -0.016 0.000 2.281 116 L HA 0.447 4.786 4.340 -0.001 0.000 0.285 116 L C -0.738 176.137 176.870 0.009 0.000 1.074 116 L CA -0.479 54.358 54.840 -0.006 0.000 0.817 116 L CB 0.251 42.294 42.059 -0.026 0.000 1.168 116 L HN -0.017 nan 8.230 nan 0.000 0.434 117 L N 5.983 127.222 121.223 0.027 0.000 2.380 117 L HA 0.477 4.816 4.340 -0.001 0.000 0.273 117 L C -0.253 176.661 176.870 0.074 0.000 1.138 117 L CA 0.350 55.212 54.840 0.036 0.000 0.832 117 L CB 1.395 43.471 42.059 0.028 0.000 1.124 117 L HN 0.402 nan 8.230 nan 0.000 0.454 118 V N 1.739 121.695 119.914 0.071 0.000 2.789 118 V HA 0.768 4.887 4.120 -0.001 0.000 0.311 118 V C -0.477 175.671 176.094 0.090 0.000 1.073 118 V CA -0.626 61.743 62.300 0.115 0.000 0.921 118 V CB 2.132 34.005 31.823 0.083 0.000 1.009 118 V HN 0.745 nan 8.190 nan 0.000 0.426 119 S N 3.035 118.802 115.700 0.112 0.000 2.546 119 S HA 0.561 5.030 4.470 -0.001 0.000 0.272 119 S C -1.286 173.378 174.600 0.107 0.000 1.140 119 S CA -0.595 57.653 58.200 0.080 0.000 0.920 119 S CB 1.969 65.199 63.200 0.051 0.000 1.083 119 S HN 0.750 nan 8.310 nan 0.000 0.476 120 Q N 3.580 123.441 119.800 0.102 0.000 2.700 120 Q HA 0.339 4.679 4.340 -0.001 0.000 0.249 120 Q C -2.494 173.578 176.000 0.120 0.000 1.033 120 Q CA -1.748 54.148 55.803 0.154 0.000 0.804 120 Q CB 1.158 29.998 28.738 0.170 0.000 1.164 120 Q HN 0.479 nan 8.270 nan 0.000 0.500 121 P HA -0.106 nan 4.420 nan 0.000 0.270 121 P C -0.032 177.311 177.300 0.072 0.000 1.216 121 P CA 0.220 63.358 63.100 0.063 0.000 0.788 121 P CB 0.802 32.528 31.700 0.043 0.000 0.883 122 D N -1.432 118.999 120.400 0.050 0.000 2.388 122 D HA 0.035 4.674 4.640 -0.001 0.000 0.208 122 D C 0.766 177.090 176.300 0.039 0.000 1.035 122 D CA 0.977 55.006 54.000 0.048 0.000 0.875 122 D CB 0.227 41.048 40.800 0.034 0.000 0.984 122 D HN 0.511 nan 8.370 nan 0.000 0.508 123 T N -4.331 110.241 114.554 0.031 0.000 2.778 123 T HA 0.519 4.868 4.350 -0.001 0.000 0.293 123 T C 1.226 175.938 174.700 0.020 0.000 1.144 123 T CA -0.388 61.725 62.100 0.023 0.000 1.010 123 T CB 1.482 70.361 68.868 0.018 0.000 1.325 123 T HN -0.136 nan 8.240 nan 0.000 0.515 124 G N -0.151 108.658 108.800 0.015 0.000 2.403 124 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.216 124 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.216 124 G C 1.025 175.934 174.900 0.015 0.000 1.154 124 G CA 0.683 45.791 45.100 0.014 0.000 0.784 124 G HN 0.778 nan 8.290 nan 0.000 0.538 125 E N 0.217 120.424 120.200 0.012 0.000 2.012 125 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 125 E C 2.434 179.042 176.600 0.012 0.000 1.007 125 E CA 1.379 57.785 56.400 0.010 0.000 0.816 125 E CB -0.367 29.338 29.700 0.008 0.000 0.762 125 E HN 0.535 nan 8.360 nan 0.000 0.451 126 Q N 0.090 119.898 119.800 0.014 0.000 2.096 126 Q HA -0.289 4.050 4.340 -0.001 0.000 0.208 126 Q C 2.112 178.122 176.000 0.016 0.000 0.993 126 Q CA 1.903 57.715 55.803 0.015 0.000 0.862 126 Q CB -0.247 28.502 28.738 0.019 0.000 0.915 126 Q HN 0.312 nan 8.270 nan 0.000 0.416 127 A N 0.652 123.483 122.820 0.018 0.000 1.851 127 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 127 A C 2.068 179.661 177.584 0.015 0.000 1.195 127 A CA 1.639 53.686 52.037 0.016 0.000 0.622 127 A CB -0.917 18.093 19.000 0.016 0.000 0.831 127 A HN 0.465 nan 8.150 nan 0.000 0.444 128 L N -1.174 120.065 121.223 0.026 0.000 2.083 128 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 128 L C 2.637 179.518 176.870 0.018 0.000 1.083 128 L CA 1.773 56.634 54.840 0.036 0.000 0.752 128 L CB -0.474 41.609 42.059 0.039 0.000 0.899 128 L HN 0.552 nan 8.230 nan 0.000 0.433 129 E N 0.605 120.812 120.200 0.011 0.000 2.072 129 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 129 E C 2.286 178.889 176.600 0.004 0.000 0.985 129 E CA 1.046 57.450 56.400 0.006 0.000 0.801 129 E CB 0.023 29.727 29.700 0.006 0.000 0.750 129 E HN 0.407 nan 8.360 nan 0.000 0.452 130 I N 0.526 121.098 120.570 0.004 0.000 2.226 130 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 130 I C 2.452 178.565 176.117 -0.007 0.000 1.100 130 I CA 0.970 62.271 61.300 0.002 0.000 1.374 130 I CB -0.319 37.685 38.000 0.005 0.000 1.057 130 I HN 0.191 nan 8.210 nan 0.000 0.413 131 A N 0.061 122.873 122.820 -0.013 0.000 1.902 131 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 131 A C 2.172 179.743 177.584 -0.022 0.000 1.181 131 A CA 2.096 54.115 52.037 -0.031 0.000 0.623 131 A CB -0.704 18.268 19.000 -0.047 0.000 0.818 131 A HN 0.490 nan 8.150 nan 0.000 0.443 132 D N -0.710 119.685 120.400 -0.008 0.000 2.117 132 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 132 D C 2.004 178.301 176.300 -0.006 0.000 0.982 132 D CA 1.458 55.455 54.000 -0.005 0.000 0.828 132 D CB -0.091 40.708 40.800 -0.001 0.000 0.967 132 D HN 0.488 nan 8.370 nan 0.000 0.464 133 M N 0.079 119.677 119.600 -0.004 0.000 2.117 133 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 133 M C 2.471 178.768 176.300 -0.005 0.000 1.065 133 M CA 0.994 56.293 55.300 -0.003 0.000 1.114 133 M CB -0.098 32.501 32.600 -0.001 0.000 1.361 133 M HN 0.045 nan 8.290 nan 0.000 0.408 134 L N -0.804 120.415 121.223 -0.008 0.000 1.976 134 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 134 L C 2.374 179.237 176.870 -0.012 0.000 1.071 134 L CA 0.998 55.831 54.840 -0.010 0.000 0.746 134 L CB -0.760 41.290 42.059 -0.015 0.000 0.890 134 L HN 0.082 nan 8.230 nan 0.000 0.432 135 V N 0.525 120.429 119.914 -0.017 0.000 2.660 135 V HA -0.249 3.870 4.120 -0.001 0.000 0.257 135 V C 1.859 177.948 176.094 -0.009 0.000 1.088 135 V CA 1.815 64.105 62.300 -0.017 0.000 1.106 135 V CB -0.975 30.836 31.823 -0.020 0.000 0.686 135 V HN 0.574 nan 8.190 nan 0.000 0.481 136 R N -0.010 120.486 120.500 -0.006 0.000 2.694 136 R HA 0.225 4.564 4.340 -0.001 0.000 0.334 136 R C 1.289 177.587 176.300 -0.002 0.000 1.143 136 R CA 0.683 56.782 56.100 -0.002 0.000 1.073 136 R CB -0.071 30.228 30.300 -0.000 0.000 1.366 136 R HN 0.448 nan 8.270 nan 0.000 0.577 137 S N -0.767 114.931 115.700 -0.003 0.000 2.526 137 S HA 0.179 4.648 4.470 -0.001 0.000 0.220 137 S C 1.506 176.104 174.600 -0.003 0.000 1.017 137 S CA 0.274 58.472 58.200 -0.003 0.000 0.930 137 S CB 0.437 63.635 63.200 -0.004 0.000 0.856 137 S HN 0.551 nan 8.310 nan 0.000 0.497 138 G N 1.190 109.988 108.800 -0.004 0.000 2.186 138 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.266 138 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.266 138 G C 0.938 175.836 174.900 -0.004 0.000 0.982 138 G CA 0.305 45.403 45.100 -0.003 0.000 0.670 138 G HN 1.364 nan 8.290 nan 0.000 0.533 139 A N -0.833 121.984 122.820 -0.005 0.000 2.178 139 A HA 0.640 4.959 4.320 -0.001 0.000 0.211 139 A C 1.145 178.725 177.584 -0.007 0.000 1.157 139 A CA 0.503 52.537 52.037 -0.005 0.000 0.780 139 A CB 0.162 19.159 19.000 -0.005 0.000 0.828 139 A HN 0.576 nan 8.150 nan 0.000 0.476 140 L N 0.019 121.236 121.223 -0.009 0.000 2.307 140 L HA 0.304 4.643 4.340 -0.001 0.000 0.282 140 L C 0.130 176.992 176.870 -0.013 0.000 1.051 140 L CA -0.695 54.138 54.840 -0.012 0.000 0.804 140 L CB 1.499 43.547 42.059 -0.017 0.000 1.197 140 L HN 0.126 nan 8.230 nan 0.000 0.431 141 D N 1.837 122.229 120.400 -0.013 0.000 2.201 141 D HA 0.215 4.854 4.640 -0.001 0.000 0.209 141 D C 0.043 176.332 176.300 -0.018 0.000 0.961 141 D CA 1.063 55.055 54.000 -0.013 0.000 0.861 141 D CB 0.769 41.563 40.800 -0.011 0.000 0.997 141 D HN 0.303 nan 8.370 nan 0.000 0.486 142 I N 0.192 120.749 120.570 -0.021 0.000 2.656 142 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 142 I C -1.883 174.207 176.117 -0.045 0.000 1.144 142 I CA -0.906 60.374 61.300 -0.033 0.000 1.038 142 I CB 2.402 40.389 38.000 -0.021 0.000 1.244 142 I HN -0.234 nan 8.210 nan 0.000 0.420 143 I N 8.070 128.587 120.570 -0.089 0.000 2.468 143 I HA 0.435 4.605 4.170 -0.001 0.000 0.284 143 I C -1.477 174.502 176.117 -0.229 0.000 1.038 143 I CA -0.574 60.649 61.300 -0.128 0.000 1.083 143 I CB 1.564 39.482 38.000 -0.136 0.000 1.223 143 I HN 0.262 nan 8.210 nan 0.000 0.443 144 V N 8.211 127.987 119.914 -0.230 0.000 2.439 144 V HA 0.386 4.505 4.120 -0.001 0.000 0.282 144 V C -0.054 175.700 176.094 -0.567 0.000 1.039 144 V CA -0.458 61.631 62.300 -0.352 0.000 0.913 144 V CB 1.538 33.230 31.823 -0.218 0.000 0.983 144 V HN 0.463 nan 8.190 nan 0.000 0.460 145 I N 3.936 124.179 120.570 -0.545 0.000 2.321 145 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 145 I C 0.218 176.126 176.117 -0.348 0.000 0.998 145 I CA -0.132 60.897 61.300 -0.452 0.000 1.227 145 I CB 1.043 38.865 38.000 -0.295 0.000 1.368 145 I HN 0.473 nan 8.210 nan 0.000 0.466 146 D N 4.162 124.310 120.400 -0.419 0.000 2.389 146 D HA 0.111 4.750 4.640 -0.001 0.000 0.247 146 D C 0.334 176.599 176.300 -0.058 0.000 1.128 146 D CA 0.688 54.580 54.000 -0.181 0.000 0.884 146 D CB 0.723 41.472 40.800 -0.085 0.000 1.194 146 D HN 0.570 nan 8.370 nan 0.000 0.441 147 S N 2.478 118.181 115.700 0.005 0.000 3.634 147 S HA -0.159 4.310 4.470 -0.001 0.000 0.501 147 S C 1.293 175.915 174.600 0.036 0.000 0.789 147 S CA 0.205 58.417 58.200 0.020 0.000 1.378 147 S CB -1.102 62.094 63.200 -0.006 0.000 0.896 147 S HN 0.368 nan 8.310 nan 0.000 0.703 148 V N 3.219 123.176 119.914 0.071 0.000 2.357 148 V HA -0.362 3.757 4.120 -0.001 0.000 0.257 148 V C 2.710 178.816 176.094 0.021 0.000 1.082 148 V CA 2.939 65.275 62.300 0.060 0.000 1.078 148 V CB -1.218 30.629 31.823 0.040 0.000 0.663 148 V HN 1.083 nan 8.190 nan 0.000 0.455 149 A N -0.720 122.110 122.820 0.016 0.000 2.016 149 A HA 0.216 4.536 4.320 -0.001 0.000 0.217 149 A C 2.138 179.722 177.584 -0.001 0.000 1.162 149 A CA 1.170 53.210 52.037 0.004 0.000 0.662 149 A CB -0.395 18.608 19.000 0.005 0.000 0.812 149 A HN 0.611 nan 8.150 nan 0.000 0.450 150 A N -0.549 122.268 122.820 -0.005 0.000 2.261 150 A HA 0.391 4.710 4.320 -0.001 0.000 0.208 150 A C 1.225 178.803 177.584 -0.010 0.000 1.223 150 A CA 0.060 52.086 52.037 -0.018 0.000 0.833 150 A CB -0.589 18.384 19.000 -0.045 0.000 0.830 150 A HN 0.417 nan 8.150 nan 0.000 0.483 151 L N 1.057 122.281 121.223 0.001 0.000 2.672 151 L HA 0.080 4.419 4.340 -0.001 0.000 0.236 151 L C 0.794 177.667 176.870 0.004 0.000 1.186 151 L CA -0.474 54.371 54.840 0.007 0.000 0.977 151 L CB -0.331 41.738 42.059 0.017 0.000 1.203 151 L HN 0.394 nan 8.230 nan 0.000 0.448 152 V N -1.411 118.505 119.914 0.002 0.000 2.752 152 V HA 0.059 4.178 4.120 -0.001 0.000 0.306 152 V C -2.118 173.979 176.094 0.006 0.000 1.099 152 V CA -1.351 60.950 62.300 0.003 0.000 1.240 152 V CB -0.417 31.408 31.823 0.003 0.000 0.887 152 V HN 0.051 nan 8.190 nan 0.000 0.499 153 P HA 0.181 nan 4.420 nan 0.000 0.270 153 P C 0.690 177.995 177.300 0.008 0.000 1.223 153 P CA -0.247 62.856 63.100 0.005 0.000 0.785 153 P CB 0.463 32.165 31.700 0.004 0.000 0.923 154 R N 2.272 122.777 120.500 0.008 0.000 2.070 154 R HA -0.184 4.155 4.340 -0.001 0.000 0.233 154 R C 1.916 178.221 176.300 0.009 0.000 1.137 154 R CA 2.065 58.171 56.100 0.010 0.000 0.945 154 R CB -1.079 29.226 30.300 0.010 0.000 0.845 154 R HN 0.508 nan 8.270 nan 0.000 0.430 155 A N 0.721 123.545 122.820 0.007 0.000 1.997 155 A HA -0.257 4.062 4.320 -0.001 0.000 0.221 155 A C 2.011 179.598 177.584 0.006 0.000 1.172 155 A CA 1.943 53.984 52.037 0.006 0.000 0.645 155 A CB -0.557 18.446 19.000 0.005 0.000 0.813 155 A HN 0.661 nan 8.150 nan 0.000 0.454 156 E N -0.612 119.592 120.200 0.006 0.000 2.122 156 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 156 E C 1.850 178.455 176.600 0.009 0.000 0.977 156 E CA 0.582 56.985 56.400 0.006 0.000 0.820 156 E CB -0.122 29.581 29.700 0.005 0.000 0.770 156 E HN 0.675 nan 8.360 nan 0.000 0.462 157 I N 1.400 121.976 120.570 0.010 0.000 2.286 157 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 157 I C 0.399 176.524 176.117 0.013 0.000 1.115 157 I CA 1.020 62.328 61.300 0.014 0.000 1.392 157 I CB -0.083 37.928 38.000 0.017 0.000 1.065 157 I HN 0.038 nan 8.210 nan 0.000 0.418 158 E N 1.851 122.058 120.200 0.011 0.000 2.026 158 E HA 0.278 4.627 4.350 -0.001 0.000 0.253 158 E C 0.445 177.050 176.600 0.008 0.000 1.056 158 E CA -0.398 56.008 56.400 0.010 0.000 0.927 158 E CB 0.329 30.035 29.700 0.010 0.000 1.172 158 E HN 0.308 nan 8.360 nan 0.000 0.445 159 G N 2.968 111.773 108.800 0.009 0.000 2.629 159 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.334 159 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.334 159 G C 0.397 175.301 174.900 0.006 0.000 0.208 159 G CA 0.550 45.654 45.100 0.007 0.000 1.166 159 G HN 0.477 nan 8.290 nan 0.000 0.475 160 E N 1.521 121.724 120.200 0.006 0.000 3.994 160 E HA 0.781 5.130 4.350 -0.001 0.000 0.569 160 E C 1.446 178.048 176.600 0.004 0.000 0.320 160 E CA 1.128 57.530 56.400 0.005 0.000 3.540 160 E CB 0.163 29.865 29.700 0.004 0.000 2.366 160 E HN 1.086 nan 8.360 nan 0.000 0.353 161 M N -0.982 118.620 119.600 0.003 0.000 2.470 161 M HA 0.540 5.019 4.480 -0.001 0.000 0.285 161 M C 0.677 176.978 176.300 0.002 0.000 1.213 161 M CA -0.111 55.191 55.300 0.003 0.000 0.901 161 M CB 0.854 33.456 32.600 0.003 0.000 1.718 161 M HN 0.497 nan 8.290 nan 0.000 0.469 162 G N 0.070 108.871 108.800 0.002 0.000 2.653 162 G HA2 0.394 4.353 3.960 -0.001 0.000 0.212 162 G HA3 0.394 4.353 3.960 -0.001 0.000 0.212 162 G C 0.212 175.112 174.900 0.001 0.000 1.138 162 G CA 1.394 46.495 45.100 0.002 0.000 0.782 162 G HN 1.478 nan 8.290 nan 0.000 0.535 163 D N -2.308 118.093 120.400 0.002 0.000 2.252 163 D HA 0.669 5.309 4.640 -0.001 0.000 0.245 163 D C 1.085 177.386 176.300 0.001 0.000 1.009 163 D CA 0.116 54.117 54.000 0.001 0.000 0.870 163 D CB 0.254 41.054 40.800 0.001 0.000 1.251 163 D HN 0.972 nan 8.370 nan 0.000 0.460 164 S N -1.847 113.854 115.700 0.001 0.000 3.017 164 S HA -0.084 4.385 4.470 -0.001 0.000 0.283 164 S C 1.090 175.691 174.600 0.001 0.000 1.304 164 S CA 2.563 60.764 58.200 0.001 0.000 1.224 164 S CB -2.723 60.478 63.200 0.001 0.000 1.480 164 S HN 2.503 nan 8.310 nan 0.000 0.698 165 H N -0.774 118.297 119.070 0.001 0.000 3.195 165 H HA 0.523 5.079 4.556 -0.001 0.000 0.302 165 H C 0.767 176.095 175.328 0.001 0.000 0.950 165 H CA 1.498 57.546 56.048 0.001 0.000 1.398 165 H CB 0.194 29.957 29.762 0.001 0.000 1.377 165 H HN 1.891 nan 8.280 nan 0.000 0.572 166 V N 2.297 122.212 119.914 0.001 0.000 3.165 166 V HA 0.758 4.878 4.120 -0.001 0.000 0.309 166 V C 1.122 177.217 176.094 0.001 0.000 1.267 166 V CA 0.062 62.363 62.300 0.001 0.000 1.067 166 V CB 2.447 34.270 31.823 0.001 0.000 1.082 166 V HN 1.390 nan 8.190 nan 0.000 0.451 167 G N 1.477 110.278 108.800 0.001 0.000 3.197 167 G HA2 0.236 4.195 3.960 -0.001 0.000 0.257 167 G HA3 0.236 4.195 3.960 -0.001 0.000 0.257 167 G C 0.413 175.314 174.900 0.001 0.000 0.835 167 G CA 0.386 45.486 45.100 0.001 0.000 2.001 167 G HN 0.702 nan 8.290 nan 0.000 0.625 168 L N 0.330 121.554 121.223 0.001 0.000 2.209 168 L HA 0.110 4.449 4.340 -0.001 0.000 0.207 168 L C 2.567 179.437 176.870 0.000 0.000 1.094 168 L CA 1.599 56.440 54.840 0.001 0.000 0.790 168 L CB -0.221 41.839 42.059 0.001 0.000 0.932 168 L HN 0.462 nan 8.230 nan 0.000 0.447 169 Q N -0.666 119.133 119.800 -0.001 0.000 2.079 169 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 169 Q C 2.150 178.146 176.000 -0.007 0.000 0.974 169 Q CA 1.647 57.448 55.803 -0.004 0.000 0.840 169 Q CB -0.124 28.610 28.738 -0.005 0.000 0.898 169 Q HN 0.650 nan 8.270 nan 0.000 0.430 170 A N 0.887 123.705 122.820 -0.003 0.000 1.877 170 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 170 A C 2.013 179.602 177.584 0.008 0.000 1.186 170 A CA 1.518 53.556 52.037 0.001 0.000 0.620 170 A CB -0.455 18.550 19.000 0.008 0.000 0.822 170 A HN 0.338 nan 8.150 nan 0.000 0.443 171 R N -0.942 119.563 120.500 0.008 0.000 2.091 171 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 171 R C 2.148 178.450 176.300 0.003 0.000 1.136 171 R CA 1.465 57.572 56.100 0.011 0.000 0.959 171 R CB -0.667 29.638 30.300 0.008 0.000 0.856 171 R HN 0.525 nan 8.270 nan 0.000 0.437 172 L N 0.458 121.680 121.223 -0.003 0.000 2.012 172 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 172 L C 2.224 179.080 176.870 -0.023 0.000 1.073 172 L CA 1.830 56.664 54.840 -0.009 0.000 0.748 172 L CB -0.336 41.718 42.059 -0.007 0.000 0.891 172 L HN 0.133 nan 8.230 nan 0.000 0.431 173 M N -1.241 118.341 119.600 -0.031 0.000 2.296 173 M HA -0.102 4.377 4.480 -0.001 0.000 0.265 173 M C 2.067 178.320 176.300 -0.078 0.000 1.064 173 M CA 1.654 56.914 55.300 -0.067 0.000 1.109 173 M CB -0.260 32.296 32.600 -0.073 0.000 1.396 173 M HN 0.328 nan 8.290 nan 0.000 0.430 174 S N -0.265 115.428 115.700 -0.013 0.000 2.356 174 S HA -0.067 4.402 4.470 -0.001 0.000 0.219 174 S C 1.774 176.363 174.600 -0.018 0.000 1.036 174 S CA 0.983 59.215 58.200 0.053 0.000 0.965 174 S CB -0.249 63.018 63.200 0.112 0.000 0.864 174 S HN 0.565 nan 8.310 nan 0.000 0.471 175 Q N 1.086 120.878 119.800 -0.014 0.000 2.124 175 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 175 Q C 2.434 178.394 176.000 -0.067 0.000 0.977 175 Q CA 1.398 57.188 55.803 -0.023 0.000 0.850 175 Q CB -0.374 28.358 28.738 -0.009 0.000 0.901 175 Q HN 0.573 nan 8.270 nan 0.000 0.429 176 A N 0.887 123.658 122.820 -0.082 0.000 1.877 176 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 176 A C 2.057 179.545 177.584 -0.159 0.000 1.186 176 A CA 1.102 53.087 52.037 -0.085 0.000 0.620 176 A CB -0.622 18.346 19.000 -0.053 0.000 0.822 176 A HN 0.280 nan 8.150 nan 0.000 0.443 177 L N -0.978 120.056 121.223 -0.315 0.000 2.093 177 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 177 L C 2.720 179.170 176.870 -0.699 0.000 1.085 177 L CA 1.455 55.948 54.840 -0.578 0.000 0.755 177 L CB -0.504 40.962 42.059 -0.987 0.000 0.904 177 L HN 0.515 nan 8.230 nan 0.000 0.435 178 R N 1.803 121.972 120.500 -0.551 0.000 2.096 178 R HA -0.238 4.101 4.340 -0.001 0.000 0.240 178 R C 2.177 178.430 176.300 -0.078 0.000 1.139 178 R CA 2.327 58.318 56.100 -0.182 0.000 0.952 178 R CB -0.096 30.214 30.300 0.017 0.000 0.854 178 R HN 0.469 nan 8.270 nan 0.000 0.436 179 K N -0.790 119.560 120.400 -0.083 0.000 2.323 179 K HA 0.023 4.343 4.320 -0.001 0.000 0.197 179 K C 2.047 178.626 176.600 -0.034 0.000 1.043 179 K CA 0.681 56.947 56.287 -0.035 0.000 0.997 179 K CB -0.159 32.328 32.500 -0.022 0.000 0.807 179 K HN 0.178 nan 8.250 nan 0.000 0.497 180 M N 2.614 122.178 119.600 -0.060 0.000 2.319 180 M HA -0.119 4.360 4.480 -0.001 0.000 0.265 180 M C 1.664 177.961 176.300 -0.006 0.000 1.068 180 M CA 1.693 56.979 55.300 -0.024 0.000 1.118 180 M CB -0.257 32.342 32.600 -0.001 0.000 1.395 180 M HN 0.382 nan 8.290 nan 0.000 0.435 181 T N -1.665 112.875 114.554 -0.023 0.000 2.643 181 T HA -0.073 4.276 4.350 -0.001 0.000 0.264 181 T C 1.917 176.643 174.700 0.044 0.000 1.045 181 T CA 1.418 63.537 62.100 0.032 0.000 1.155 181 T CB -1.806 67.107 68.868 0.074 0.000 0.863 181 T HN 0.500 nan 8.240 nan 0.000 0.420 182 G N 1.953 110.778 108.800 0.042 0.000 2.529 182 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.219 182 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.219 182 G C 1.989 176.906 174.900 0.027 0.000 1.177 182 G CA 1.702 46.825 45.100 0.039 0.000 0.773 182 G HN 0.819 nan 8.290 nan 0.000 0.573 183 A N 0.545 123.375 122.820 0.018 0.000 1.892 183 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 183 A C 2.506 180.098 177.584 0.014 0.000 1.188 183 A CA 1.704 53.748 52.037 0.012 0.000 0.631 183 A CB -0.595 18.408 19.000 0.006 0.000 0.822 183 A HN 0.388 nan 8.150 nan 0.000 0.447 184 L N -0.629 120.605 121.223 0.018 0.000 2.081 184 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 184 L C 2.550 179.434 176.870 0.023 0.000 1.080 184 L CA 1.838 56.690 54.840 0.020 0.000 0.754 184 L CB -0.545 41.533 42.059 0.033 0.000 0.893 184 L HN 0.627 nan 8.230 nan 0.000 0.433 185 N N -0.074 118.644 118.700 0.030 0.000 2.080 185 N HA -0.184 4.555 4.740 -0.001 0.000 0.189 185 N C 1.610 177.133 175.510 0.020 0.000 1.036 185 N CA 1.523 54.591 53.050 0.029 0.000 0.846 185 N CB -0.043 38.466 38.487 0.037 0.000 1.015 185 N HN 0.193 nan 8.380 nan 0.000 0.423 186 N N 0.077 118.788 118.700 0.018 0.000 2.036 186 N HA -0.174 4.565 4.740 -0.001 0.000 0.195 186 N C 1.821 177.337 175.510 0.009 0.000 1.037 186 N CA 1.827 54.885 53.050 0.013 0.000 0.855 186 N CB -0.899 37.595 38.487 0.012 0.000 1.033 186 N HN 0.501 nan 8.380 nan 0.000 0.423 187 S N -0.743 114.962 115.700 0.008 0.000 2.402 187 S HA 0.068 4.537 4.470 -0.001 0.000 0.229 187 S C 1.652 176.254 174.600 0.003 0.000 1.021 187 S CA 1.244 59.446 58.200 0.003 0.000 0.974 187 S CB -0.409 62.791 63.200 0.000 0.000 0.800 187 S HN 0.542 nan 8.310 nan 0.000 0.484 188 G N 0.695 109.499 108.800 0.006 0.000 2.159 188 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.256 188 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.256 188 G C 0.119 175.019 174.900 0.001 0.000 0.977 188 G CA 0.298 45.401 45.100 0.006 0.000 0.652 188 G HN 0.711 nan 8.290 nan 0.000 0.531 189 T N 1.700 116.253 114.554 -0.003 0.000 2.907 189 T HA 0.509 4.858 4.350 -0.001 0.000 0.298 189 T C 0.534 175.226 174.700 -0.012 0.000 1.017 189 T CA 0.558 62.650 62.100 -0.012 0.000 1.118 189 T CB 1.511 70.366 68.868 -0.021 0.000 0.948 189 T HN 0.205 nan 8.240 nan 0.000 0.531 190 T N 2.834 117.377 114.554 -0.019 0.000 2.806 190 T HA 0.559 4.908 4.350 -0.001 0.000 0.290 190 T C 0.072 174.740 174.700 -0.054 0.000 0.966 190 T CA -0.612 61.477 62.100 -0.018 0.000 1.060 190 T CB 0.843 69.703 68.868 -0.014 0.000 0.927 190 T HN 0.722 nan 8.240 nan 0.000 0.485 191 A N 4.263 127.047 122.820 -0.059 0.000 2.273 191 A HA 0.702 5.021 4.320 -0.001 0.000 0.315 191 A C -0.241 177.229 177.584 -0.189 0.000 1.256 191 A CA -0.717 51.212 52.037 -0.180 0.000 0.851 191 A CB 0.222 19.107 19.000 -0.191 0.000 1.172 191 A HN 0.874 nan 8.150 nan 0.000 0.508 192 I N 2.666 123.080 120.570 -0.261 0.000 2.339 192 I HA 0.330 4.499 4.170 -0.001 0.000 0.290 192 I C -1.109 174.839 176.117 -0.283 0.000 0.994 192 I CA -0.219 60.990 61.300 -0.152 0.000 1.191 192 I CB 1.071 39.022 38.000 -0.081 0.000 1.343 192 I HN 0.535 nan 8.210 nan 0.000 0.458 193 F N 6.420 126.359 119.950 -0.020 0.000 2.415 193 F HA 0.477 5.004 4.527 -0.001 0.000 0.348 193 F C 0.385 176.182 175.800 -0.005 0.000 1.119 193 F CA -0.514 57.470 58.000 -0.028 0.000 1.069 193 F CB 1.262 40.258 39.000 -0.007 0.000 1.124 193 F HN 0.226 nan 8.300 nan 0.000 0.472 194 I N 3.504 124.150 120.570 0.127 0.000 2.304 194 I HA 0.180 4.349 4.170 -0.001 0.000 0.291 194 I C -0.439 175.751 176.117 0.123 0.000 1.018 194 I CA -0.382 60.979 61.300 0.102 0.000 1.260 194 I CB 0.902 38.934 38.000 0.053 0.000 1.390 194 I HN 0.498 nan 8.210 nan 0.000 0.475 195 N N 6.641 125.427 118.700 0.144 0.000 2.524 195 N HA 0.215 4.954 4.740 -0.001 0.000 0.261 195 N C -0.912 174.678 175.510 0.133 0.000 0.998 195 N CA -0.474 52.656 53.050 0.132 0.000 0.915 195 N CB 0.779 39.356 38.487 0.149 0.000 1.187 195 N HN 0.381 nan 8.380 nan 0.000 0.507 196 N N 2.241 120.994 118.700 0.090 0.000 2.430 196 N HA 0.218 4.957 4.740 -0.001 0.000 0.265 196 N C -0.326 175.221 175.510 0.062 0.000 1.100 196 N CA -0.167 52.930 53.050 0.079 0.000 0.961 196 N CB 1.060 39.581 38.487 0.056 0.000 1.075 196 N HN 0.415 nan 8.380 nan 0.000 0.478 197 L N 1.290 122.556 121.223 0.073 0.000 2.281 197 L HA 0.739 5.078 4.340 -0.001 0.000 0.285 197 L C 1.018 177.906 176.870 0.030 0.000 1.074 197 L CA -0.593 54.271 54.840 0.040 0.000 0.817 197 L CB -0.546 41.543 42.059 0.051 0.000 1.168 197 L HN 0.772 nan 8.230 nan 0.000 0.434 210 T N 0.687 115.184 114.554 -0.094 0.000 3.455 210 T HA 0.661 5.011 4.350 -0.001 0.000 0.286 210 T C 1.305 175.959 174.700 -0.077 0.000 1.157 210 T CA 1.413 63.437 62.100 -0.127 0.000 1.090 210 T CB -1.783 66.976 68.868 -0.183 0.000 1.112 210 T HN 2.365 nan 8.240 nan 0.000 0.779 211 T N 0.587 115.107 114.554 -0.056 0.000 4.194 211 T HA 0.241 4.590 4.350 -0.001 0.000 0.339 211 T C 2.243 176.927 174.700 -0.027 0.000 0.757 211 T CA 2.310 64.391 62.100 -0.031 0.000 1.931 211 T CB -2.495 66.363 68.868 -0.017 0.000 1.886 211 T HN 2.645 nan 8.240 nan 0.000 0.878 212 T N -2.286 112.251 114.554 -0.029 0.000 13.029 212 T HA 0.005 4.354 4.350 -0.001 0.000 0.417 212 T C 2.817 177.504 174.700 -0.022 0.000 1.457 212 T CA 2.445 64.532 62.100 -0.021 0.000 2.388 212 T CB -1.897 66.962 68.868 -0.014 0.000 2.799 212 T HN 2.312 nan 8.240 nan 0.000 0.661 213 G N 0.471 109.253 108.800 -0.030 0.000 2.551 213 G HA2 0.411 4.370 3.960 -0.001 0.000 0.216 213 G HA3 0.411 4.370 3.960 -0.001 0.000 0.216 213 G C 1.721 176.587 174.900 -0.057 0.000 1.137 213 G CA 1.030 46.105 45.100 -0.041 0.000 0.798 213 G HN 1.633 nan 8.290 nan 0.000 0.536 214 G N 0.360 109.125 108.800 -0.059 0.000 2.708 214 G HA2 0.185 4.144 3.960 -0.001 0.000 0.210 214 G HA3 0.185 4.144 3.960 -0.001 0.000 0.210 214 G C 1.655 176.519 174.900 -0.060 0.000 1.141 214 G CA 1.442 46.499 45.100 -0.072 0.000 0.788 214 G HN 0.682 nan 8.290 nan 0.000 0.531 215 K N 0.493 120.878 120.400 -0.025 0.000 2.097 215 K HA 0.384 4.703 4.320 -0.001 0.000 0.205 215 K C 2.636 179.293 176.600 0.096 0.000 1.050 215 K CA 1.674 57.970 56.287 0.015 0.000 0.938 215 K CB -0.635 31.887 32.500 0.037 0.000 0.718 215 K HN 0.461 nan 8.250 nan 0.000 0.442 216 A N -0.011 122.877 122.820 0.113 0.000 1.911 216 A HA 0.266 4.585 4.320 -0.001 0.000 0.212 216 A C 2.279 180.002 177.584 0.233 0.000 1.189 216 A CA 1.050 53.231 52.037 0.239 0.000 0.639 216 A CB -0.213 18.943 19.000 0.260 0.000 0.839 216 A HN 0.334 nan 8.150 nan 0.000 0.449 217 L N 0.683 121.944 121.223 0.063 0.000 2.021 217 L HA -0.236 4.104 4.340 -0.001 0.000 0.215 217 L C 2.297 179.178 176.870 0.018 0.000 1.074 217 L CA 2.511 57.343 54.840 -0.014 0.000 0.760 217 L CB -0.757 41.222 42.059 -0.133 0.000 0.889 217 L HN 0.517 nan 8.230 nan 0.000 0.433 218 K N -1.604 118.757 120.400 -0.064 0.000 2.059 218 K HA -0.264 4.056 4.320 -0.001 0.000 0.212 218 K C 2.096 178.538 176.600 -0.263 0.000 1.050 218 K CA 2.189 58.355 56.287 -0.203 0.000 0.927 218 K CB -0.304 31.971 32.500 -0.374 0.000 0.714 218 K HN 0.268 nan 8.250 nan 0.000 0.447 219 F N -0.885 119.030 119.950 -0.058 0.000 2.335 219 F HA -0.024 4.502 4.527 -0.002 0.000 0.296 219 F C 1.754 177.439 175.800 -0.192 0.000 1.091 219 F CA 0.702 58.609 58.000 -0.154 0.000 1.399 219 F CB -0.236 38.607 39.000 -0.261 0.000 1.067 219 F HN 0.038 nan 8.300 nan 0.000 0.520 220 Y N -0.086 120.295 120.300 0.135 0.000 2.519 220 Y HA 0.331 4.880 4.550 -0.002 0.000 0.287 220 Y C 1.518 177.455 175.900 0.061 0.000 1.128 220 Y CA -0.166 57.981 58.100 0.080 0.000 1.282 220 Y CB -0.730 37.751 38.460 0.034 0.000 1.027 220 Y HN -0.135 nan 8.280 nan 0.000 0.551 221 A N -0.468 122.458 122.820 0.177 0.000 2.388 221 A HA 0.306 4.625 4.320 -0.001 0.000 0.257 221 A C 1.162 178.799 177.584 0.089 0.000 1.095 221 A CA 0.215 52.331 52.037 0.132 0.000 0.791 221 A CB 0.304 19.366 19.000 0.103 0.000 1.029 221 A HN 0.268 nan 8.150 nan 0.000 0.489 222 S N -0.061 115.688 115.700 0.083 0.000 2.503 222 S HA 0.249 4.718 4.470 -0.001 0.000 0.215 222 S C 0.198 174.812 174.600 0.024 0.000 1.003 222 S CA 0.310 58.541 58.200 0.051 0.000 0.910 222 S CB 0.125 63.359 63.200 0.055 0.000 0.790 222 S HN 0.558 nan 8.310 nan 0.000 0.514 223 V N 1.844 121.779 119.914 0.035 0.000 2.932 223 V HA 0.492 4.611 4.120 -0.001 0.000 0.307 223 V C -1.105 175.010 176.094 0.035 0.000 1.147 223 V CA -0.889 61.420 62.300 0.015 0.000 0.951 223 V CB 2.254 34.085 31.823 0.014 0.000 1.031 223 V HN 0.134 nan 8.190 nan 0.000 0.426 224 R N 4.292 124.803 120.500 0.019 0.000 2.514 224 R HA 0.690 5.029 4.340 -0.001 0.000 0.296 224 R C -1.625 174.657 176.300 -0.030 0.000 1.012 224 R CA -0.668 55.459 56.100 0.044 0.000 0.897 224 R CB 2.149 32.514 30.300 0.108 0.000 1.184 224 R HN 0.548 nan 8.270 nan 0.000 0.440 225 L N 2.034 123.196 121.223 -0.102 0.000 2.309 225 L HA 0.379 4.718 4.340 -0.001 0.000 0.282 225 L C -0.062 176.497 176.870 -0.520 0.000 1.036 225 L CA -0.747 53.980 54.840 -0.188 0.000 0.806 225 L CB 1.472 43.475 42.059 -0.093 0.000 1.220 225 L HN 0.496 nan 8.230 nan 0.000 0.429 226 D N 3.237 123.344 120.400 -0.488 0.000 2.467 226 D HA 0.247 4.886 4.640 -0.001 0.000 0.220 226 D C -0.734 175.386 176.300 -0.299 0.000 1.103 226 D CA -0.304 53.280 54.000 -0.694 0.000 0.886 226 D CB 1.344 41.969 40.800 -0.292 0.000 1.025 226 D HN 0.083 nan 8.370 nan 0.000 0.514 227 V N 4.640 124.401 119.914 -0.255 0.000 2.546 227 V HA 0.453 4.573 4.120 -0.001 0.000 0.284 227 V C 0.650 176.709 176.094 -0.058 0.000 1.050 227 V CA -0.403 61.837 62.300 -0.101 0.000 0.981 227 V CB 1.362 33.165 31.823 -0.033 0.000 0.990 227 V HN 0.427 nan 8.190 nan 0.000 0.474 228 R N 2.742 123.204 120.500 -0.063 0.000 2.626 228 R HA 0.535 4.875 4.340 -0.001 0.000 0.274 228 R C -0.846 175.415 176.300 -0.066 0.000 1.031 228 R CA -1.040 55.036 56.100 -0.040 0.000 0.898 228 R CB 1.981 32.264 30.300 -0.027 0.000 1.222 228 R HN 0.742 nan 8.270 nan 0.000 0.455 229 R N 4.121 124.597 120.500 -0.041 0.000 2.234 229 R HA 0.205 4.544 4.340 -0.001 0.000 0.324 229 R C 0.881 177.153 176.300 -0.046 0.000 1.054 229 R CA 0.156 56.227 56.100 -0.048 0.000 0.912 229 R CB 0.380 30.666 30.300 -0.023 0.000 1.030 229 R HN 0.737 nan 8.270 nan 0.000 0.455 230 I N -0.949 119.583 120.570 -0.063 0.000 4.032 230 I HA 0.457 4.626 4.170 -0.001 0.000 0.313 230 I C 0.420 176.516 176.117 -0.036 0.000 1.272 230 I CA -0.051 61.221 61.300 -0.048 0.000 1.307 230 I CB 0.136 38.101 38.000 -0.059 0.000 1.155 230 I HN 0.523 nan 8.210 nan 0.000 0.431 231 E N 0.913 121.090 120.200 -0.039 0.000 2.431 231 E HA 0.667 5.016 4.350 -0.001 0.000 0.268 231 E C -0.452 176.137 176.600 -0.018 0.000 0.953 231 E CA -0.438 55.947 56.400 -0.024 0.000 0.810 231 E CB 1.314 31.001 29.700 -0.023 0.000 1.369 231 E HN 0.131 nan 8.360 nan 0.000 0.440 232 T N 0.931 115.479 114.554 -0.010 0.000 2.847 232 T HA 0.477 4.826 4.350 -0.001 0.000 0.291 232 T C -0.735 173.963 174.700 -0.003 0.000 0.998 232 T CA -0.419 61.677 62.100 -0.006 0.000 0.967 232 T CB -0.177 68.689 68.868 -0.005 0.000 0.954 232 T HN 0.465 nan 8.240 nan 0.000 0.441 233 L N 6.270 127.493 121.223 0.000 0.000 2.485 233 L HA 0.289 4.629 4.340 -0.001 0.000 0.279 233 L C 1.290 178.162 176.870 0.003 0.000 1.124 233 L CA 0.096 54.938 54.840 0.003 0.000 0.888 233 L CB 0.562 42.626 42.059 0.009 0.000 1.217 233 L HN 0.765 nan 8.230 nan 0.000 0.464 234 K N 1.940 122.342 120.400 0.003 0.000 2.348 234 K HA 0.129 4.448 4.320 -0.001 0.000 0.194 234 K C 0.992 177.594 176.600 0.003 0.000 1.052 234 K CA 0.721 57.010 56.287 0.003 0.000 1.004 234 K CB 0.215 32.717 32.500 0.004 0.000 0.873 234 K HN 0.839 nan 8.250 nan 0.000 0.523 235 D N 0.204 120.606 120.400 0.004 0.000 3.798 235 D HA -0.255 4.384 4.640 -0.001 0.000 0.150 235 D C 1.087 177.389 176.300 0.004 0.000 0.953 235 D CA 1.272 55.274 54.000 0.002 0.000 1.089 235 D CB -1.763 39.036 40.800 -0.002 0.000 0.535 235 D HN 0.277 nan 8.370 nan 0.000 0.563 236 G N -2.059 106.742 108.800 0.001 0.000 2.471 236 G HA2 0.563 4.522 3.960 -0.001 0.000 0.211 236 G HA3 0.563 4.522 3.960 -0.001 0.000 0.211 236 G C 1.394 176.297 174.900 0.004 0.000 1.194 236 G CA 2.592 47.694 45.100 0.003 0.000 0.816 236 G HN 2.196 nan 8.290 nan 0.000 0.545 237 T N 0.871 115.426 114.554 0.003 0.000 4.152 237 T HA 0.524 4.874 4.350 -0.001 0.000 0.237 237 T C -0.757 173.945 174.700 0.003 0.000 0.971 237 T CA -0.001 62.101 62.100 0.003 0.000 1.328 237 T CB 0.168 69.038 68.868 0.004 0.000 0.912 237 T HN 0.420 nan 8.240 nan 0.000 0.587 238 D N -0.519 119.883 120.400 0.002 0.000 2.728 238 D HA 0.466 5.105 4.640 -0.001 0.000 0.249 238 D C -0.542 175.759 176.300 0.001 0.000 1.225 238 D CA -0.469 53.532 54.000 0.001 0.000 0.748 238 D CB 0.706 41.507 40.800 0.002 0.000 1.326 238 D HN 0.344 nan 8.370 nan 0.000 0.426 239 A N 0.675 123.495 122.820 0.000 0.000 2.475 239 A HA 0.482 4.801 4.320 -0.001 0.000 0.293 239 A C 0.718 178.302 177.584 0.001 0.000 1.252 239 A CA -0.208 51.829 52.037 -0.001 0.000 0.920 239 A CB -0.172 18.826 19.000 -0.003 0.000 1.125 239 A HN 0.444 nan 8.150 nan 0.000 0.528 240 V N 2.336 122.252 119.914 0.003 0.000 3.455 240 V HA 0.457 4.577 4.120 -0.001 0.000 0.250 240 V C 1.387 177.488 176.094 0.011 0.000 1.230 240 V CA 1.206 63.509 62.300 0.006 0.000 1.105 240 V CB -0.215 31.612 31.823 0.007 0.000 0.850 240 V HN 1.235 nan 8.190 nan 0.000 0.461 241 G N 0.089 108.895 108.800 0.010 0.000 2.512 241 G HA2 0.267 4.226 3.960 -0.001 0.000 0.181 241 G HA3 0.267 4.226 3.960 -0.001 0.000 0.181 241 G C -2.062 172.845 174.900 0.012 0.000 1.173 241 G CA -0.366 44.744 45.100 0.016 0.000 0.988 241 G HN 0.313 nan 8.290 nan 0.000 0.485 242 N N -0.851 117.860 118.700 0.019 0.000 2.405 242 N HA 0.578 5.317 4.740 -0.001 0.000 0.274 242 N C -0.887 174.622 175.510 -0.003 0.000 1.170 242 N CA -0.801 52.251 53.050 0.004 0.000 0.848 242 N CB 2.342 40.829 38.487 -0.001 0.000 1.629 242 N HN 0.679 nan 8.380 nan 0.000 0.481 243 R N 0.571 121.050 120.500 -0.035 0.000 2.312 243 R HA 0.611 4.950 4.340 -0.001 0.000 0.311 243 R C -0.906 175.297 176.300 -0.161 0.000 1.004 243 R CA -0.062 55.990 56.100 -0.080 0.000 0.902 243 R CB 0.656 30.915 30.300 -0.067 0.000 1.073 243 R HN 0.569 nan 8.270 nan 0.000 0.457 244 T N 3.530 117.878 114.554 -0.344 0.000 2.945 244 T HA 0.430 4.779 4.350 -0.001 0.000 0.286 244 T C -0.817 173.548 174.700 -0.559 0.000 1.025 244 T CA -0.734 61.087 62.100 -0.466 0.000 1.039 244 T CB 1.198 69.684 68.868 -0.637 0.000 1.068 244 T HN 0.560 nan 8.240 nan 0.000 0.497 245 R N 1.310 121.591 120.500 -0.365 0.000 2.532 245 R HA 0.663 5.002 4.340 -0.001 0.000 0.297 245 R C -2.043 174.147 176.300 -0.183 0.000 0.984 245 R CA -0.512 55.434 56.100 -0.257 0.000 0.884 245 R CB 1.195 31.413 30.300 -0.136 0.000 1.182 245 R HN 0.442 nan 8.270 nan 0.000 0.442 246 V N 4.336 124.176 119.914 -0.122 0.000 2.495 246 V HA 0.405 4.524 4.120 -0.001 0.000 0.298 246 V C -0.500 175.583 176.094 -0.018 0.000 1.031 246 V CA -0.761 61.511 62.300 -0.046 0.000 0.871 246 V CB 1.791 33.646 31.823 0.053 0.000 0.988 246 V HN 0.714 nan 8.190 nan 0.000 0.432 247 K N 3.464 123.846 120.400 -0.029 0.000 2.307 247 K HA 0.549 4.868 4.320 -0.001 0.000 0.263 247 K C -0.812 175.792 176.600 0.007 0.000 0.973 247 K CA -0.603 55.693 56.287 0.014 0.000 0.846 247 K CB 1.801 34.325 32.500 0.040 0.000 1.100 247 K HN 0.473 nan 8.250 nan 0.000 0.438 248 V N 6.568 126.498 119.914 0.027 0.000 1.973 248 V HA -0.034 4.085 4.120 -0.001 0.000 0.255 248 V C 1.662 177.750 176.094 -0.009 0.000 1.605 248 V CA -0.047 62.249 62.300 -0.006 0.000 1.542 248 V CB -0.515 31.296 31.823 -0.020 0.000 1.504 248 V HN 0.789 nan 8.190 nan 0.000 0.505 249 V N 0.345 120.290 119.914 0.051 0.000 2.453 249 V HA -0.100 4.019 4.120 -0.001 0.000 0.252 249 V C 0.969 177.028 176.094 -0.059 0.000 1.068 249 V CA 1.584 63.962 62.300 0.131 0.000 1.070 249 V CB -0.338 31.610 31.823 0.209 0.000 0.664 249 V HN 0.676 nan 8.190 nan 0.000 0.461 250 K N 1.007 121.355 120.400 -0.087 0.000 2.471 250 K HA 0.450 4.770 4.320 -0.001 0.000 0.252 250 K C -1.375 175.144 176.600 -0.135 0.000 0.938 250 K CA -0.570 55.628 56.287 -0.147 0.000 0.796 250 K CB 1.223 33.688 32.500 -0.059 0.000 1.161 250 K HN 0.364 nan 8.250 nan 0.000 0.425 251 N N 4.023 122.614 118.700 -0.182 0.000 2.594 251 N HA 0.161 4.900 4.740 -0.001 0.000 0.280 251 N C -0.705 174.752 175.510 -0.089 0.000 1.156 251 N CA -0.432 52.550 53.050 -0.114 0.000 0.831 251 N CB 1.198 39.608 38.487 -0.128 0.000 1.379 251 N HN 0.491 nan 8.380 nan 0.000 0.536 252 K N 1.749 122.123 120.400 -0.043 0.000 2.522 252 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 252 K C 1.167 177.763 176.600 -0.006 0.000 1.026 252 K CA 0.373 56.649 56.287 -0.019 0.000 1.119 252 K CB 0.033 32.538 32.500 0.007 0.000 0.856 252 K HN 0.500 nan 8.250 nan 0.000 0.513 253 V N -4.106 115.799 119.914 -0.014 0.000 3.330 253 V HA 0.364 4.484 4.120 -0.001 0.000 0.309 253 V C 0.176 176.264 176.094 -0.009 0.000 1.481 253 V CA -0.450 61.848 62.300 -0.003 0.000 1.068 253 V CB 0.535 32.360 31.823 0.003 0.000 0.935 253 V HN 0.070 nan 8.190 nan 0.000 0.453 254 S N -0.021 115.665 115.700 -0.023 0.000 2.611 254 S HA 0.559 5.028 4.470 -0.001 0.000 0.270 254 S C -3.245 171.328 174.600 -0.044 0.000 1.131 254 S CA -0.544 57.644 58.200 -0.021 0.000 0.826 254 S CB 1.826 65.017 63.200 -0.014 0.000 1.095 254 S HN 0.095 nan 8.310 nan 0.000 0.461 255 P HA 0.193 nan 4.420 nan 0.000 0.260 255 P C -2.306 174.938 177.300 -0.093 0.000 1.185 255 P CA -0.431 62.646 63.100 -0.037 0.000 0.763 255 P CB 0.099 31.805 31.700 0.012 0.000 0.776 256 P HA 0.241 nan 4.420 nan 0.000 0.293 256 P C -0.196 176.911 177.300 -0.322 0.000 1.304 256 P CA -0.248 62.580 63.100 -0.454 0.000 0.767 256 P CB 0.505 31.661 31.700 -0.907 0.000 1.247 257 F N -4.722 115.238 119.950 0.017 0.000 2.699 257 F HA -0.181 4.345 4.527 -0.002 0.000 0.343 257 F C 0.812 176.622 175.800 0.017 0.000 0.633 257 F CA 0.442 58.452 58.000 0.016 0.000 1.365 257 F CB -2.235 36.774 39.000 0.015 0.000 1.795 257 F HN 0.197 nan 8.300 nan 0.000 0.304 258 K N 1.429 121.908 120.400 0.132 0.000 2.120 258 K HA 0.558 4.877 4.320 -0.001 0.000 0.245 258 K C 0.324 176.973 176.600 0.082 0.000 1.024 258 K CA -0.286 56.059 56.287 0.097 0.000 0.906 258 K CB 0.825 33.362 32.500 0.062 0.000 1.051 258 K HN 0.364 nan 8.250 nan 0.000 0.491 259 Q N -0.780 119.061 119.800 0.069 0.000 2.345 259 Q HA 0.593 4.932 4.340 -0.001 0.000 0.275 259 Q C -1.516 174.515 176.000 0.052 0.000 1.063 259 Q CA -0.791 55.044 55.803 0.053 0.000 0.819 259 Q CB 2.567 31.331 28.738 0.044 0.000 1.356 259 Q HN 0.714 nan 8.270 nan 0.000 0.418 260 A N 1.858 124.707 122.820 0.049 0.000 2.454 260 A HA 0.779 5.098 4.320 -0.001 0.000 0.302 260 A C -1.269 176.325 177.584 0.016 0.000 1.079 260 A CA -0.518 51.563 52.037 0.073 0.000 0.731 260 A CB 1.842 20.926 19.000 0.139 0.000 1.299 260 A HN 0.688 nan 8.150 nan 0.000 0.413 261 E N -0.317 119.897 120.200 0.023 0.000 2.343 261 E HA 0.729 5.078 4.350 -0.001 0.000 0.270 261 E C -1.682 174.923 176.600 0.009 0.000 0.895 261 E CA -0.451 55.877 56.400 -0.121 0.000 0.767 261 E CB 2.475 32.127 29.700 -0.080 0.000 1.248 261 E HN 0.675 nan 8.360 nan 0.000 0.440 262 F N -1.319 118.622 119.950 -0.015 0.000 2.770 262 F HA 0.438 4.964 4.527 -0.001 0.000 0.313 262 F C -1.680 174.113 175.800 -0.012 0.000 1.154 262 F CA -1.280 56.706 58.000 -0.024 0.000 0.923 262 F CB 0.746 39.725 39.000 -0.035 0.000 1.301 262 F HN 0.095 nan 8.300 nan 0.000 0.449 263 D N 2.110 122.682 120.400 0.286 0.000 2.163 263 D HA 0.637 5.276 4.640 -0.001 0.000 0.248 263 D C -0.454 176.000 176.300 0.256 0.000 1.035 263 D CA 0.058 54.166 54.000 0.181 0.000 0.872 263 D CB 2.334 43.186 40.800 0.086 0.000 1.183 263 D HN 0.605 nan 8.370 nan 0.000 0.445 264 I N 2.094 122.787 120.570 0.205 0.000 2.436 264 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 264 I C -0.104 176.088 176.117 0.125 0.000 1.010 264 I CA -0.715 60.708 61.300 0.205 0.000 1.098 264 I CB 1.511 39.654 38.000 0.239 0.000 1.266 264 I HN 0.060 nan 8.210 nan 0.000 0.434 265 L N 5.239 126.530 121.223 0.113 0.000 2.399 265 L HA 0.457 4.796 4.340 -0.001 0.000 0.265 265 L C 0.390 177.301 176.870 0.068 0.000 1.089 265 L CA -0.886 53.998 54.840 0.073 0.000 0.802 265 L CB 0.488 42.582 42.059 0.059 0.000 1.180 265 L HN 0.653 nan 8.230 nan 0.000 0.454 266 Y N 0.012 120.331 120.300 0.031 0.000 2.569 266 Y HA 0.391 4.940 4.550 -0.001 0.000 0.332 266 Y C 1.315 177.229 175.900 0.023 0.000 1.120 266 Y CA -0.217 57.883 58.100 -0.001 0.000 1.416 266 Y CB -0.081 38.371 38.460 -0.013 0.000 1.210 266 Y HN 0.887 nan 8.280 nan 0.000 0.528 267 G N 1.105 109.918 108.800 0.022 0.000 2.284 267 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.247 267 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.247 267 G C -0.056 174.987 174.900 0.238 0.000 1.012 267 G CA 0.420 45.587 45.100 0.112 0.000 0.618 267 G HN 1.073 nan 8.290 nan 0.000 0.521 268 Q N 0.406 120.328 119.800 0.202 0.000 2.337 268 Q HA 0.575 4.915 4.340 -0.001 0.000 0.266 268 Q C 0.748 176.876 176.000 0.214 0.000 1.023 268 Q CA -0.390 55.513 55.803 0.167 0.000 0.829 268 Q CB 2.047 30.841 28.738 0.093 0.000 1.306 268 Q HN 0.402 nan 8.270 nan 0.000 0.449 269 G N 1.553 110.443 108.800 0.150 0.000 2.525 269 G HA2 0.258 4.217 3.960 -0.001 0.000 0.276 269 G HA3 0.258 4.217 3.960 -0.001 0.000 0.276 269 G C 0.180 175.236 174.900 0.260 0.000 1.388 269 G CA -0.810 44.420 45.100 0.215 0.000 1.050 269 G HN 0.629 nan 8.290 nan 0.000 0.520 270 I N 0.441 121.213 120.570 0.337 0.000 3.015 270 I HA -0.124 4.045 4.170 -0.001 0.000 0.309 270 I C 1.173 177.274 176.117 -0.027 0.000 1.229 270 I CA 0.430 61.748 61.300 0.030 0.000 1.430 270 I CB 0.274 38.053 38.000 -0.369 0.000 1.347 270 I HN 0.258 nan 8.210 nan 0.000 0.544 271 S N 6.826 122.539 115.700 0.021 0.000 2.443 271 S HA 0.076 4.546 4.470 -0.001 0.000 0.284 271 S C 1.320 175.886 174.600 -0.057 0.000 1.206 271 S CA -0.419 57.777 58.200 -0.007 0.000 1.074 271 S CB 0.304 63.514 63.200 0.017 0.000 0.963 271 S HN 0.686 nan 8.310 nan 0.000 0.501 272 R N 3.717 124.169 120.500 -0.081 0.000 2.075 272 R HA -0.132 4.207 4.340 -0.001 0.000 0.230 272 R C 1.577 177.822 176.300 -0.093 0.000 1.140 272 R CA 2.245 58.282 56.100 -0.105 0.000 0.928 272 R CB -0.437 29.801 30.300 -0.103 0.000 0.834 272 R HN 0.658 nan 8.270 nan 0.000 0.429 273 E N -0.194 119.958 120.200 -0.080 0.000 2.065 273 E HA -0.182 4.167 4.350 -0.001 0.000 0.201 273 E C 1.848 178.394 176.600 -0.091 0.000 1.016 273 E CA 1.666 58.016 56.400 -0.084 0.000 0.818 273 E CB -0.846 28.813 29.700 -0.068 0.000 0.749 273 E HN 0.639 nan 8.360 nan 0.000 0.453 274 G N 0.127 108.885 108.800 -0.071 0.000 2.553 274 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.218 274 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.218 274 G C 1.833 176.694 174.900 -0.065 0.000 1.195 274 G CA 1.421 46.482 45.100 -0.066 0.000 0.779 274 G HN 0.296 nan 8.290 nan 0.000 0.577 275 S N 0.456 116.124 115.700 -0.052 0.000 2.365 275 S HA -0.122 4.347 4.470 -0.001 0.000 0.221 275 S C 2.368 176.911 174.600 -0.096 0.000 1.037 275 S CA 1.376 59.542 58.200 -0.056 0.000 1.060 275 S CB -0.469 62.682 63.200 -0.081 0.000 0.974 275 S HN 0.342 nan 8.310 nan 0.000 0.427 276 L N 0.951 122.101 121.223 -0.121 0.000 2.021 276 L HA -0.224 4.116 4.340 -0.001 0.000 0.215 276 L C 2.309 179.095 176.870 -0.139 0.000 1.074 276 L CA 1.461 56.212 54.840 -0.150 0.000 0.760 276 L CB -0.730 41.236 42.059 -0.155 0.000 0.889 276 L HN 0.337 nan 8.230 nan 0.000 0.433 277 I N -0.463 120.023 120.570 -0.141 0.000 2.163 277 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 277 I C 2.256 178.313 176.117 -0.101 0.000 1.085 277 I CA 1.377 62.575 61.300 -0.170 0.000 1.347 277 I CB -0.430 37.393 38.000 -0.295 0.000 1.044 277 I HN 0.335 nan 8.210 nan 0.000 0.408 278 D N 0.695 121.049 120.400 -0.077 0.000 2.088 278 D HA -0.191 4.449 4.640 -0.001 0.000 0.196 278 D C 2.297 178.593 176.300 -0.006 0.000 0.983 278 D CA 1.471 55.461 54.000 -0.016 0.000 0.846 278 D CB -0.378 40.418 40.800 -0.007 0.000 0.992 278 D HN 0.239 nan 8.370 nan 0.000 0.448 279 M N 0.719 120.277 119.600 -0.070 0.000 2.106 279 M HA -0.145 4.334 4.480 -0.001 0.000 0.259 279 M C 2.338 178.574 176.300 -0.107 0.000 1.068 279 M CA 1.774 56.973 55.300 -0.167 0.000 1.100 279 M CB -0.773 31.663 32.600 -0.273 0.000 1.351 279 M HN 0.085 nan 8.290 nan 0.000 0.404 280 G N 0.019 108.778 108.800 -0.070 0.000 2.491 280 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 280 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 280 G C 1.443 176.474 174.900 0.218 0.000 1.180 280 G CA 1.263 46.383 45.100 0.033 0.000 0.774 280 G HN 0.334 nan 8.290 nan 0.000 0.562 281 V N 2.210 122.229 119.914 0.175 0.000 2.220 281 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 281 V C 2.842 179.079 176.094 0.239 0.000 1.049 281 V CA 2.614 65.048 62.300 0.224 0.000 1.003 281 V CB -0.870 31.091 31.823 0.230 0.000 0.634 281 V HN 0.833 nan 8.190 nan 0.000 0.444 282 E N 0.044 120.385 120.200 0.235 0.000 2.219 282 E HA -0.294 4.055 4.350 -0.001 0.000 0.198 282 E C 1.390 178.227 176.600 0.396 0.000 0.998 282 E CA 2.055 58.624 56.400 0.282 0.000 0.818 282 E CB -0.403 29.470 29.700 0.289 0.000 0.741 282 E HN 0.761 nan 8.360 nan 0.000 0.477 283 H N -0.461 118.726 119.070 0.195 0.000 2.537 283 H HA 0.310 4.865 4.556 -0.001 0.000 0.295 283 H C 1.194 176.647 175.328 0.209 0.000 1.054 283 H CA 0.125 56.328 56.048 0.258 0.000 1.156 283 H CB 0.626 30.645 29.762 0.428 0.000 1.468 283 H HN 0.435 nan 8.280 nan 0.000 0.551 284 G N 0.571 109.514 108.800 0.237 0.000 3.163 284 G HA2 -0.479 3.480 3.960 -0.001 0.000 0.227 284 G HA3 -0.479 3.480 3.960 -0.001 0.000 0.227 284 G C 1.371 176.363 174.900 0.155 0.000 1.300 284 G CA 0.703 45.862 45.100 0.098 0.000 0.867 284 G HN 0.426 nan 8.290 nan 0.000 0.533 285 F N 0.942 120.991 119.950 0.165 0.000 2.127 285 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 285 F C 1.783 177.766 175.800 0.305 0.000 1.068 285 F CA 1.795 59.924 58.000 0.215 0.000 1.263 285 F CB -0.261 38.838 39.000 0.165 0.000 1.016 285 F HN 0.380 nan 8.300 nan 0.000 0.491 286 I N -0.027 120.806 120.570 0.438 0.000 2.382 286 I HA 0.335 4.504 4.170 -0.001 0.000 0.286 286 I C 0.149 176.437 176.117 0.285 0.000 1.002 286 I CA -1.087 60.437 61.300 0.374 0.000 1.135 286 I CB 0.743 38.903 38.000 0.267 0.000 1.288 286 I HN -0.198 nan 8.210 nan 0.000 0.448 287 R N 5.998 126.640 120.500 0.237 0.000 2.441 287 R HA 0.513 4.852 4.340 -0.001 0.000 0.284 287 R C -0.449 175.947 176.300 0.160 0.000 1.070 287 R CA -0.036 56.160 56.100 0.160 0.000 1.047 287 R CB 0.928 31.291 30.300 0.104 0.000 1.016 287 R HN 0.561 nan 8.270 nan 0.000 0.477 288 K N 2.212 122.669 120.400 0.095 0.000 2.562 288 K HA 0.508 4.827 4.320 -0.001 0.000 0.206 288 K C -0.072 176.477 176.600 -0.084 0.000 1.033 288 K CA 0.109 56.378 56.287 -0.030 0.000 1.029 288 K CB 0.421 32.895 32.500 -0.043 0.000 1.393 288 K HN 0.957 nan 8.250 nan 0.000 0.539 289 S N 0.801 116.474 115.700 -0.045 0.000 2.525 289 S HA 0.484 4.953 4.470 -0.001 0.000 0.285 289 S C 1.022 175.575 174.600 -0.079 0.000 1.283 289 S CA 0.077 58.260 58.200 -0.029 0.000 1.072 289 S CB 0.009 63.215 63.200 0.009 0.000 0.867 289 S HN 1.441 nan 8.310 nan 0.000 0.492 290 G N 1.713 110.472 108.800 -0.069 0.000 2.093 290 G HA2 0.354 4.314 3.960 -0.001 0.000 0.257 290 G HA3 0.354 4.314 3.960 -0.001 0.000 0.257 290 G C 0.936 175.797 174.900 -0.065 0.000 1.004 290 G CA 0.595 45.643 45.100 -0.087 0.000 0.949 290 G HN 1.705 nan 8.290 nan 0.000 0.400 291 S N 0.627 116.224 115.700 -0.172 0.000 2.596 291 S HA -0.165 4.305 4.470 -0.001 0.000 0.260 291 S C 0.088 174.579 174.600 -0.181 0.000 1.282 291 S CA 1.667 59.786 58.200 -0.135 0.000 1.357 291 S CB -1.520 61.709 63.200 0.048 0.000 1.674 291 S HN 0.830 nan 8.310 nan 0.000 0.641 292 W N 0.858 121.979 121.300 -0.297 0.000 2.756 292 W HA 0.672 5.331 4.660 -0.001 0.000 0.333 292 W C -0.815 175.543 176.519 -0.268 0.000 1.025 292 W CA -0.576 56.647 57.345 -0.204 0.000 1.246 292 W CB 0.749 30.151 29.460 -0.097 0.000 1.358 292 W HN 0.054 nan 8.180 nan 0.000 0.444 293 F N 2.778 122.785 119.950 0.095 0.000 2.396 293 F HA 0.579 5.105 4.527 -0.001 0.000 0.343 293 F C 1.014 176.873 175.800 0.099 0.000 1.104 293 F CA -0.361 57.682 58.000 0.072 0.000 1.161 293 F CB 1.321 40.320 39.000 -0.002 0.000 1.146 293 F HN 0.081 nan 8.300 nan 0.000 0.522 294 T N 0.793 115.516 114.554 0.281 0.000 2.933 294 T HA 0.506 4.855 4.350 -0.001 0.000 0.305 294 T C -1.796 173.054 174.700 0.249 0.000 1.092 294 T CA -0.785 61.433 62.100 0.196 0.000 1.008 294 T CB 1.455 70.404 68.868 0.135 0.000 1.102 294 T HN 0.470 nan 8.240 nan 0.000 0.469 295 Y N 1.841 122.185 120.300 0.072 0.000 2.361 295 Y HA 0.554 5.104 4.550 -0.001 0.000 0.337 295 Y C 0.412 176.364 175.900 0.087 0.000 0.965 295 Y CA -0.930 57.229 58.100 0.099 0.000 1.091 295 Y CB 1.785 40.315 38.460 0.117 0.000 1.182 295 Y HN 1.040 nan 8.280 nan 0.000 0.450 296 E N 4.359 124.215 120.200 -0.573 0.000 2.238 296 E HA -0.208 4.141 4.350 -0.001 0.000 0.219 296 E C 1.057 177.498 176.600 -0.265 0.000 1.275 296 E CA 1.832 57.892 56.400 -0.567 0.000 0.714 296 E CB -1.318 27.772 29.700 -1.017 0.000 1.154 296 E HN 1.376 nan 8.360 nan 0.000 0.363 297 G N -0.766 107.959 108.800 -0.125 0.000 2.179 297 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.260 297 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.260 297 G C 0.129 175.011 174.900 -0.031 0.000 0.977 297 G CA 0.393 45.456 45.100 -0.062 0.000 0.641 297 G HN 0.452 nan 8.290 nan 0.000 0.533 298 E N -0.013 120.176 120.200 -0.018 0.000 2.277 298 E HA 0.516 4.866 4.350 -0.001 0.000 0.274 298 E C 0.082 176.675 176.600 -0.011 0.000 1.022 298 E CA -0.665 55.745 56.400 0.017 0.000 0.853 298 E CB 0.853 30.607 29.700 0.091 0.000 1.086 298 E HN 0.185 nan 8.360 nan 0.000 0.397 299 Q N 2.092 121.869 119.800 -0.039 0.000 2.288 299 Q HA 0.096 4.435 4.340 -0.001 0.000 0.258 299 Q C -0.204 175.600 176.000 -0.327 0.000 0.957 299 Q CA 0.150 55.946 55.803 -0.011 0.000 0.919 299 Q CB 0.829 29.620 28.738 0.087 0.000 1.185 299 Q HN 0.446 nan 8.270 nan 0.000 0.408 300 L N 2.085 123.158 121.223 -0.250 0.000 2.357 300 L HA 0.526 4.865 4.340 -0.001 0.000 0.211 300 L C 0.737 177.424 176.870 -0.304 0.000 1.075 300 L CA 1.363 55.843 54.840 -0.600 0.000 0.830 300 L CB -0.067 41.882 42.059 -0.183 0.000 0.996 300 L HN 0.822 nan 8.230 nan 0.000 0.467 301 G N -2.001 106.714 108.800 -0.141 0.000 2.334 301 G HA2 0.370 4.329 3.960 -0.001 0.000 0.566 301 G HA3 0.370 4.329 3.960 -0.001 0.000 0.566 301 G C -1.130 173.322 174.900 -0.747 0.000 1.413 301 G CA -0.360 44.480 45.100 -0.433 0.000 0.993 301 G HN 0.215 nan 8.290 nan 0.000 0.642 302 Q N -0.643 118.449 119.800 -1.180 0.000 2.290 302 Q HA 0.898 5.237 4.340 -0.001 0.000 0.259 302 Q C 0.890 176.685 176.000 -0.341 0.000 0.941 302 Q CA 0.531 55.717 55.803 -1.029 0.000 0.912 302 Q CB 1.294 29.223 28.738 -1.348 0.000 1.244 302 Q HN 2.810 nan 8.270 nan 0.000 0.441 303 G N 1.188 109.957 108.800 -0.052 0.000 3.055 303 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 303 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 303 G C 0.453 175.438 174.900 0.142 0.000 1.087 303 G CA 0.085 45.233 45.100 0.081 0.000 0.779 303 G HN 1.034 nan 8.290 nan 0.000 0.599 304 K N 0.325 120.817 120.400 0.152 0.000 2.127 304 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 304 K C 2.070 178.591 176.600 -0.131 0.000 1.047 304 K CA 2.202 58.416 56.287 -0.122 0.000 0.927 304 K CB -0.040 32.428 32.500 -0.053 0.000 0.716 304 K HN 0.534 nan 8.250 nan 0.000 0.450 305 E N 0.566 120.733 120.200 -0.054 0.000 2.046 305 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 305 E C 1.825 178.401 176.600 -0.039 0.000 0.982 305 E CA 0.763 57.137 56.400 -0.044 0.000 0.800 305 E CB -0.319 29.367 29.700 -0.023 0.000 0.756 305 E HN 0.403 nan 8.360 nan 0.000 0.449 306 N N 0.911 119.586 118.700 -0.042 0.000 2.104 306 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 306 N C 1.789 177.303 175.510 0.006 0.000 1.024 306 N CA 1.395 54.427 53.050 -0.030 0.000 0.853 306 N CB -0.089 38.341 38.487 -0.096 0.000 1.008 306 N HN 0.094 nan 8.380 nan 0.000 0.424 307 A N 1.636 124.426 122.820 -0.050 0.000 1.873 307 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 307 A C 2.278 179.854 177.584 -0.013 0.000 1.186 307 A CA 0.935 52.939 52.037 -0.054 0.000 0.616 307 A CB -0.526 18.291 19.000 -0.305 0.000 0.823 307 A HN 0.184 nan 8.150 nan 0.000 0.442 308 R N -0.279 120.171 120.500 -0.083 0.000 2.096 308 R HA -0.234 4.105 4.340 -0.001 0.000 0.240 308 R C 2.576 178.871 176.300 -0.010 0.000 1.139 308 R CA 2.527 58.590 56.100 -0.061 0.000 0.952 308 R CB -0.423 29.837 30.300 -0.066 0.000 0.854 308 R HN 0.512 nan 8.270 nan 0.000 0.436 309 K N 0.541 120.947 120.400 0.010 0.000 1.991 309 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 309 K C 1.840 178.462 176.600 0.036 0.000 1.049 309 K CA 1.879 58.177 56.287 0.019 0.000 0.932 309 K CB -1.508 31.010 32.500 0.031 0.000 0.717 309 K HN 0.342 nan 8.250 nan 0.000 0.441 310 F N 0.961 120.892 119.950 -0.031 0.000 2.063 310 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 310 F C 2.097 177.888 175.800 -0.015 0.000 1.109 310 F CA 2.075 60.070 58.000 -0.009 0.000 1.212 310 F CB -0.358 38.647 39.000 0.009 0.000 0.973 310 F HN 0.119 nan 8.300 nan 0.000 0.480 311 L N 0.125 121.402 121.223 0.090 0.000 2.046 311 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 311 L C 2.793 179.601 176.870 -0.103 0.000 1.077 311 L CA 1.916 56.747 54.840 -0.014 0.000 0.747 311 L CB -1.580 40.489 42.059 0.018 0.000 0.896 311 L HN 0.307 nan 8.230 nan 0.000 0.432 312 L N -1.797 119.377 121.223 -0.081 0.000 2.083 312 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 312 L C 2.344 179.149 176.870 -0.109 0.000 1.083 312 L CA 2.213 57.004 54.840 -0.081 0.000 0.752 312 L CB -1.236 40.791 42.059 -0.055 0.000 0.899 312 L HN 0.385 nan 8.230 nan 0.000 0.433 313 E N -0.237 119.873 120.200 -0.151 0.000 2.021 313 E HA -0.061 4.289 4.350 -0.001 0.000 0.189 313 E C 0.528 176.996 176.600 -0.220 0.000 0.980 313 E CA 0.639 56.937 56.400 -0.169 0.000 0.803 313 E CB -0.088 29.510 29.700 -0.170 0.000 0.766 313 E HN 0.650 nan 8.360 nan 0.000 0.449 314 N N 2.321 120.793 118.700 -0.379 0.000 2.971 314 N HA -0.028 4.711 4.740 -0.001 0.000 0.294 314 N C 0.766 176.152 175.510 -0.207 0.000 1.210 314 N CA 0.248 53.091 53.050 -0.345 0.000 1.157 314 N CB 0.676 38.800 38.487 -0.606 0.000 1.450 314 N HN 0.255 nan 8.380 nan 0.000 0.527 315 T N -2.237 112.234 114.554 -0.137 0.000 2.822 315 T HA -0.182 4.168 4.350 -0.001 0.000 0.270 315 T C 1.190 175.850 174.700 -0.067 0.000 1.064 315 T CA 1.086 63.130 62.100 -0.093 0.000 1.131 315 T CB 0.182 69.007 68.868 -0.072 0.000 0.858 315 T HN 0.199 nan 8.240 nan 0.000 0.483 316 D N 1.257 121.625 120.400 -0.054 0.000 2.084 316 D HA -0.008 4.631 4.640 -0.001 0.000 0.194 316 D C 1.141 177.444 176.300 0.005 0.000 0.990 316 D CA 0.862 54.852 54.000 -0.017 0.000 0.826 316 D CB -0.359 40.442 40.800 0.001 0.000 0.971 316 D HN 0.354 nan 8.370 nan 0.000 0.453 317 V N -0.017 119.909 119.914 0.020 0.000 3.319 317 V HA 0.300 4.419 4.120 -0.001 0.000 0.303 317 V C 1.413 177.493 176.094 -0.024 0.000 1.094 317 V CA 0.230 62.574 62.300 0.073 0.000 1.106 317 V CB 1.044 32.990 31.823 0.206 0.000 1.099 317 V HN 0.463 nan 8.190 nan 0.000 0.476 318 A N 1.148 123.912 122.820 -0.092 0.000 3.930 318 A HA -0.299 4.021 4.320 -0.001 0.000 0.267 318 A C 1.374 178.886 177.584 -0.120 0.000 0.971 318 A CA 1.946 53.907 52.037 -0.128 0.000 1.197 318 A CB -2.242 16.706 19.000 -0.087 0.000 1.073 318 A HN 0.951 nan 8.150 nan 0.000 0.871 319 N N -1.462 117.187 118.700 -0.085 0.000 2.482 319 N HA 0.136 4.875 4.740 -0.001 0.000 0.179 319 N C 1.497 176.968 175.510 -0.065 0.000 1.039 319 N CA 0.695 53.702 53.050 -0.071 0.000 0.884 319 N CB -0.024 38.436 38.487 -0.044 0.000 1.113 319 N HN 0.612 nan 8.380 nan 0.000 0.440 320 E N 0.380 120.558 120.200 -0.037 0.000 2.216 320 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 320 E C 1.469 178.029 176.600 -0.068 0.000 0.988 320 E CA 0.523 56.928 56.400 0.007 0.000 0.834 320 E CB 0.221 29.991 29.700 0.117 0.000 0.772 320 E HN 0.357 nan 8.360 nan 0.000 0.479 321 I N 0.819 121.264 120.570 -0.208 0.000 2.162 321 I HA -0.208 3.961 4.170 -0.001 0.000 0.238 321 I C 2.642 178.569 176.117 -0.317 0.000 1.076 321 I CA 0.900 61.982 61.300 -0.363 0.000 1.353 321 I CB -0.399 37.321 38.000 -0.466 0.000 1.063 321 I HN 0.140 nan 8.210 nan 0.000 0.408 322 E N 1.335 121.393 120.200 -0.237 0.000 2.114 322 E HA -0.338 4.011 4.350 -0.001 0.000 0.199 322 E C 2.068 178.553 176.600 -0.192 0.000 1.008 322 E CA 1.827 58.102 56.400 -0.208 0.000 0.810 322 E CB 0.053 29.664 29.700 -0.149 0.000 0.739 322 E HN 0.149 nan 8.360 nan 0.000 0.456 323 K N 1.201 121.516 120.400 -0.142 0.000 1.978 323 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 323 K C 2.019 178.549 176.600 -0.117 0.000 1.049 323 K CA 1.958 58.190 56.287 -0.092 0.000 0.939 323 K CB -0.225 32.252 32.500 -0.038 0.000 0.721 323 K HN -0.027 nan 8.250 nan 0.000 0.441 324 K N -0.018 120.296 120.400 -0.143 0.000 2.044 324 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 324 K C 2.182 178.475 176.600 -0.512 0.000 1.049 324 K CA 1.986 58.178 56.287 -0.159 0.000 0.927 324 K CB -0.322 32.161 32.500 -0.028 0.000 0.713 324 K HN 0.219 nan 8.250 nan 0.000 0.443 325 I N 1.187 121.271 120.570 -0.811 0.000 2.315 325 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 325 I C 2.855 178.825 176.117 -0.245 0.000 1.117 325 I CA 1.490 62.371 61.300 -0.698 0.000 1.404 325 I CB -0.543 37.111 38.000 -0.576 0.000 1.071 325 I HN 0.207 nan 8.210 nan 0.000 0.419 326 K N 1.103 121.388 120.400 -0.192 0.000 2.057 326 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 326 K C 1.775 178.358 176.600 -0.028 0.000 1.049 326 K CA 1.808 58.039 56.287 -0.093 0.000 0.931 326 K CB -1.049 31.399 32.500 -0.087 0.000 0.714 326 K HN 0.544 nan 8.250 nan 0.000 0.440 327 E N 0.093 120.289 120.200 -0.007 0.000 2.017 327 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 327 E C 2.280 178.936 176.600 0.093 0.000 0.997 327 E CA 1.261 57.690 56.400 0.049 0.000 0.804 327 E CB -0.149 29.597 29.700 0.076 0.000 0.757 327 E HN 0.561 nan 8.360 nan 0.000 0.448 328 K N 0.380 120.882 120.400 0.169 0.000 2.362 328 K HA -0.192 4.127 4.320 -0.001 0.000 0.202 328 K C 1.417 178.125 176.600 0.179 0.000 1.045 328 K CA 0.843 57.273 56.287 0.237 0.000 0.936 328 K CB 0.165 32.959 32.500 0.490 0.000 0.747 328 K HN -0.024 nan 8.250 nan 0.000 0.467 329 L N -1.473 119.827 121.223 0.128 0.000 2.864 329 L HA 0.260 4.599 4.340 -0.001 0.000 0.177 329 L C 1.036 177.943 176.870 0.061 0.000 1.341 329 L CA 0.928 55.831 54.840 0.106 0.000 0.892 329 L CB -0.437 41.677 42.059 0.092 0.000 1.290 329 L HN 0.026 nan 8.230 nan 0.000 0.545 330 G N 0.027 108.847 108.800 0.033 0.000 2.671 330 G HA2 0.613 4.572 3.960 -0.001 0.000 0.318 330 G HA3 0.613 4.572 3.960 -0.001 0.000 0.318 330 G C -0.925 173.981 174.900 0.010 0.000 1.250 330 G CA 0.209 45.320 45.100 0.019 0.000 1.028 330 G HN 0.216 nan 8.290 nan 0.000 0.501 331 I N 1.108 121.688 120.570 0.017 0.000 2.793 331 I HA 0.922 5.091 4.170 -0.001 0.000 0.313 331 I C 1.188 177.310 176.117 0.008 0.000 0.998 331 I CA -0.711 60.596 61.300 0.012 0.000 1.140 331 I CB 1.038 39.051 38.000 0.023 0.000 1.327 331 I HN 0.842 nan 8.210 nan 0.000 0.491 332 G N 1.775 110.578 108.800 0.004 0.000 2.257 332 G HA2 0.588 4.547 3.960 -0.001 0.000 0.235 332 G HA3 0.588 4.547 3.960 -0.001 0.000 0.235 332 G C 0.198 175.101 174.900 0.006 0.000 1.225 332 G CA 0.777 45.879 45.100 0.003 0.000 0.878 332 G HN 2.244 nan 8.290 nan 0.000 0.505 333 A N 1.190 124.013 122.820 0.005 0.000 2.346 333 A HA 1.113 5.432 4.320 -0.001 0.000 0.313 333 A C 0.616 178.204 177.584 0.006 0.000 1.140 333 A CA 0.399 52.441 52.037 0.007 0.000 0.826 333 A CB 0.891 19.895 19.000 0.007 0.000 1.332 333 A HN 2.737 nan 8.150 nan 0.000 0.457 334 V N 0.000 119.919 119.914 0.008 0.000 2.409 334 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 334 V CA 0.000 62.304 62.300 0.007 0.000 1.235 334 V CB 0.000 31.827 31.823 0.006 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556