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 2xok_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 T N -1.967 112.609 114.554 0.037 0.000 2.701 2 T HA 0.425 4.780 4.350 0.008 0.000 0.303 2 T C 1.294 176.020 174.700 0.045 0.000 1.030 2 T CA 0.322 62.440 62.100 0.029 0.000 1.010 2 T CB 0.489 69.372 68.868 0.025 0.000 1.007 2 T HN 0.381 nan 8.240 nan 0.000 0.532 3 L N 0.156 121.401 121.223 0.036 0.000 2.095 3 L HA 0.083 4.428 4.340 0.008 0.000 0.204 3 L C 3.029 179.968 176.870 0.115 0.000 1.080 3 L CA 1.218 56.096 54.840 0.063 0.000 0.759 3 L CB -0.501 41.568 42.059 0.017 0.000 0.914 3 L HN 0.854 nan 8.230 nan 0.000 0.439 4 K N 0.153 120.597 120.400 0.074 0.000 2.034 4 K HA -0.272 4.053 4.320 0.008 0.000 0.214 4 K C 1.798 178.432 176.600 0.057 0.000 1.051 4 K CA 2.357 58.681 56.287 0.061 0.000 0.931 4 K CB -0.019 32.503 32.500 0.037 0.000 0.715 4 K HN 0.407 nan 8.250 nan 0.000 0.446 5 E N -0.207 120.024 120.200 0.052 0.000 2.001 5 E HA -0.201 4.154 4.350 0.008 0.000 0.195 5 E C 2.008 178.639 176.600 0.053 0.000 1.002 5 E CA 1.582 58.007 56.400 0.041 0.000 0.819 5 E CB -0.334 29.393 29.700 0.044 0.000 0.769 5 E HN 0.009 nan 8.360 nan 0.000 0.454 6 V N 1.678 121.655 119.914 0.104 0.000 2.363 6 V HA -0.358 3.767 4.120 0.008 0.000 0.254 6 V C 2.430 178.595 176.094 0.118 0.000 1.074 6 V CA 2.363 64.756 62.300 0.155 0.000 1.069 6 V CB -0.637 31.336 31.823 0.250 0.000 0.659 6 V HN 0.348 nan 8.190 nan 0.000 0.455 7 E N 0.408 120.689 120.200 0.135 0.000 2.012 7 E HA -0.297 4.058 4.350 0.008 0.000 0.197 7 E C 2.326 178.884 176.600 -0.071 0.000 1.007 7 E CA 2.422 58.820 56.400 -0.003 0.000 0.816 7 E CB -0.278 29.454 29.700 0.053 0.000 0.762 7 E HN 0.717 nan 8.360 nan 0.000 0.451 8 M N -0.117 119.459 119.600 -0.040 0.000 2.159 8 M HA -0.092 4.393 4.480 0.008 0.000 0.263 8 M C 2.421 178.664 176.300 -0.096 0.000 1.063 8 M CA 1.841 57.105 55.300 -0.060 0.000 1.110 8 M CB -0.452 32.127 32.600 -0.036 0.000 1.374 8 M HN -0.060 nan 8.290 nan 0.000 0.411 9 R N 1.098 121.531 120.500 -0.112 0.000 2.112 9 R HA -0.187 4.157 4.340 0.008 0.000 0.242 9 R C 2.205 178.323 176.300 -0.304 0.000 1.137 9 R CA 2.201 58.173 56.100 -0.213 0.000 0.944 9 R CB -0.762 29.393 30.300 -0.241 0.000 0.857 9 R HN 0.497 nan 8.270 nan 0.000 0.435 10 L N 1.074 122.138 121.223 -0.264 0.000 2.201 10 L HA -0.076 4.269 4.340 0.008 0.000 0.212 10 L C 2.121 178.895 176.870 -0.161 0.000 1.105 10 L CA 1.899 56.603 54.840 -0.227 0.000 0.775 10 L CB -0.548 41.433 42.059 -0.129 0.000 0.913 10 L HN 0.272 nan 8.230 nan 0.000 0.440 11 K N -0.606 119.709 120.400 -0.141 0.000 1.973 11 K HA -0.188 4.137 4.320 0.008 0.000 0.212 11 K C 2.247 178.790 176.600 -0.095 0.000 1.047 11 K CA 1.740 57.962 56.287 -0.107 0.000 0.937 11 K CB -0.410 32.036 32.500 -0.090 0.000 0.721 11 K HN 0.479 nan 8.250 nan 0.000 0.440 12 S N 0.224 115.864 115.700 -0.100 0.000 2.465 12 S HA -0.119 4.356 4.470 0.008 0.000 0.241 12 S C 1.863 176.414 174.600 -0.082 0.000 1.000 12 S CA 1.083 59.233 58.200 -0.082 0.000 0.964 12 S CB -0.548 62.605 63.200 -0.079 0.000 0.763 12 S HN 0.386 nan 8.310 nan 0.000 0.512 13 I N 0.842 121.349 120.570 -0.106 0.000 2.339 13 I HA -0.046 4.129 4.170 0.008 0.000 0.245 13 I C 2.675 178.762 176.117 -0.051 0.000 1.096 13 I CA 0.864 62.115 61.300 -0.081 0.000 1.408 13 I CB -0.244 37.693 38.000 -0.104 0.000 1.092 13 I HN 0.222 nan 8.210 nan 0.000 0.423 14 K N 0.835 121.202 120.400 -0.055 0.000 2.074 14 K HA -0.200 4.125 4.320 0.008 0.000 0.209 14 K C 1.924 178.503 176.600 -0.034 0.000 1.048 14 K CA 1.529 57.792 56.287 -0.040 0.000 0.926 14 K CB -0.278 32.193 32.500 -0.047 0.000 0.713 14 K HN 0.299 nan 8.250 nan 0.000 0.444 15 N N 0.936 119.612 118.700 -0.041 0.000 2.166 15 N HA -0.108 4.637 4.740 0.008 0.000 0.186 15 N C 1.845 177.339 175.510 -0.028 0.000 1.019 15 N CA 0.994 54.024 53.050 -0.034 0.000 0.856 15 N CB -0.040 38.425 38.487 -0.037 0.000 0.993 15 N HN 0.197 nan 8.380 nan 0.000 0.426 16 I N 1.311 121.863 120.570 -0.030 0.000 2.202 16 I HA -0.189 3.986 4.170 0.008 0.000 0.242 16 I C 2.435 178.542 176.117 -0.016 0.000 1.091 16 I CA 0.963 62.249 61.300 -0.022 0.000 1.368 16 I CB -0.188 37.798 38.000 -0.023 0.000 1.058 16 I HN 0.166 nan 8.210 nan 0.000 0.410 17 E N 1.113 121.303 120.200 -0.015 0.000 2.160 17 E HA -0.282 4.073 4.350 0.008 0.000 0.195 17 E C 2.080 178.674 176.600 -0.010 0.000 0.991 17 E CA 1.277 57.671 56.400 -0.009 0.000 0.810 17 E CB 0.113 29.809 29.700 -0.006 0.000 0.742 17 E HN 0.354 nan 8.360 nan 0.000 0.466 18 K N 0.275 120.667 120.400 -0.013 0.000 1.985 18 K HA -0.154 4.171 4.320 0.008 0.000 0.210 18 K C 2.233 178.826 176.600 -0.011 0.000 1.047 18 K CA 1.346 57.625 56.287 -0.013 0.000 0.932 18 K CB -0.135 32.356 32.500 -0.015 0.000 0.716 18 K HN 0.033 nan 8.250 nan 0.000 0.439 19 I N 0.874 121.437 120.570 -0.013 0.000 2.163 19 I HA -0.325 3.850 4.170 0.008 0.000 0.243 19 I C 2.340 178.451 176.117 -0.011 0.000 1.085 19 I CA 1.926 63.219 61.300 -0.012 0.000 1.347 19 I CB -0.408 37.585 38.000 -0.012 0.000 1.044 19 I HN 0.423 nan 8.210 nan 0.000 0.408 20 T N -1.777 112.771 114.554 -0.010 0.000 2.833 20 T HA -0.225 4.130 4.350 0.008 0.000 0.269 20 T C 1.948 176.643 174.700 -0.009 0.000 1.054 20 T CA 1.094 63.188 62.100 -0.009 0.000 1.135 20 T CB -0.280 68.584 68.868 -0.007 0.000 0.869 20 T HN 0.260 nan 8.240 nan 0.000 0.466 21 K N 0.551 120.947 120.400 -0.008 0.000 2.167 21 K HA -0.013 4.312 4.320 0.008 0.000 0.203 21 K C 2.430 179.025 176.600 -0.008 0.000 1.052 21 K CA 1.092 57.374 56.287 -0.007 0.000 0.956 21 K CB -0.312 32.184 32.500 -0.006 0.000 0.735 21 K HN 0.355 nan 8.250 nan 0.000 0.451 22 T N 1.748 116.297 114.554 -0.008 0.000 2.674 22 T HA -0.161 4.194 4.350 0.008 0.000 0.265 22 T C 1.845 176.539 174.700 -0.010 0.000 1.039 22 T CA 1.183 63.278 62.100 -0.008 0.000 1.150 22 T CB -0.054 68.809 68.868 -0.008 0.000 0.864 22 T HN 0.100 nan 8.240 nan 0.000 0.427 23 M N 1.322 120.915 119.600 -0.011 0.000 2.088 23 M HA -0.139 4.346 4.480 0.008 0.000 0.256 23 M C 2.234 178.523 176.300 -0.018 0.000 1.071 23 M CA 1.688 56.979 55.300 -0.015 0.000 1.097 23 M CB -1.123 31.468 32.600 -0.016 0.000 1.315 23 M HN 0.205 nan 8.290 nan 0.000 0.406 24 K N 0.269 120.660 120.400 -0.015 0.000 1.991 24 K HA -0.170 4.155 4.320 0.008 0.000 0.212 24 K C 2.000 178.592 176.600 -0.014 0.000 1.049 24 K CA 1.675 57.953 56.287 -0.016 0.000 0.932 24 K CB -0.364 32.129 32.500 -0.011 0.000 0.717 24 K HN 0.282 nan 8.250 nan 0.000 0.441 25 I N 0.732 121.296 120.570 -0.010 0.000 2.361 25 I HA -0.253 3.922 4.170 0.008 0.000 0.251 25 I C 2.251 178.363 176.117 -0.007 0.000 1.133 25 I CA 0.670 61.966 61.300 -0.007 0.000 1.413 25 I CB 0.002 37.999 38.000 -0.005 0.000 1.073 25 I HN 0.002 nan 8.210 nan 0.000 0.424 26 V N 0.602 120.511 119.914 -0.009 0.000 2.427 26 V HA -0.252 3.873 4.120 0.008 0.000 0.248 26 V C 2.578 178.665 176.094 -0.012 0.000 1.051 26 V CA 1.860 64.155 62.300 -0.008 0.000 1.048 26 V CB -0.631 31.187 31.823 -0.007 0.000 0.666 26 V HN 0.492 nan 8.190 nan 0.000 0.456 27 A N -0.620 122.187 122.820 -0.022 0.000 1.930 27 A HA -0.171 4.154 4.320 0.008 0.000 0.217 27 A C 2.469 180.038 177.584 -0.024 0.000 1.175 27 A CA 1.962 53.978 52.037 -0.035 0.000 0.627 27 A CB -0.617 18.354 19.000 -0.048 0.000 0.815 27 A HN 0.510 nan 8.150 nan 0.000 0.443 28 S N -0.020 115.670 115.700 -0.016 0.000 2.365 28 S HA -0.213 4.262 4.470 0.008 0.000 0.225 28 S C 2.250 176.848 174.600 -0.002 0.000 1.039 28 S CA 2.192 60.387 58.200 -0.009 0.000 1.033 28 S CB -0.817 62.379 63.200 -0.005 0.000 0.887 28 S HN 0.917 nan 8.310 nan 0.000 0.447 29 T N 0.072 114.626 114.554 0.001 0.000 2.904 29 T HA 0.026 4.381 4.350 0.008 0.000 0.267 29 T C 1.725 176.434 174.700 0.016 0.000 1.059 29 T CA 0.778 62.883 62.100 0.008 0.000 1.137 29 T CB -0.198 68.675 68.868 0.008 0.000 0.879 29 T HN 0.250 nan 8.240 nan 0.000 0.467 30 R N 0.075 120.583 120.500 0.014 0.000 2.153 30 R HA 0.262 4.607 4.340 0.008 0.000 0.218 30 R C 2.445 178.768 176.300 0.039 0.000 1.072 30 R CA 0.695 56.814 56.100 0.032 0.000 0.990 30 R CB -0.302 30.008 30.300 0.017 0.000 0.889 30 R HN 0.496 nan 8.270 nan 0.000 0.452 31 L N 0.221 121.450 121.223 0.009 0.000 2.217 31 L HA -0.036 4.309 4.340 0.008 0.000 0.211 31 L C 1.727 178.614 176.870 0.027 0.000 1.107 31 L CA 1.132 55.978 54.840 0.010 0.000 0.783 31 L CB 0.029 42.081 42.059 -0.011 0.000 0.919 31 L HN 0.064 nan 8.230 nan 0.000 0.442 32 S N -0.087 115.627 115.700 0.023 0.000 2.368 32 S HA -0.172 4.303 4.470 0.008 0.000 0.224 32 S C 1.897 176.516 174.600 0.031 0.000 1.029 32 S CA 1.344 59.558 58.200 0.023 0.000 0.988 32 S CB -0.146 63.064 63.200 0.017 0.000 0.838 32 S HN 0.280 nan 8.310 nan 0.000 0.462 33 K N 1.983 122.407 120.400 0.040 0.000 2.097 33 K HA 0.150 4.475 4.320 0.008 0.000 0.205 33 K C 1.673 178.309 176.600 0.059 0.000 1.050 33 K CA 1.161 57.475 56.287 0.045 0.000 0.938 33 K CB -0.392 32.139 32.500 0.051 0.000 0.718 33 K HN 0.284 nan 8.250 nan 0.000 0.442 34 A N 0.068 122.946 122.820 0.097 0.000 2.251 34 A HA 0.061 4.386 4.320 0.008 0.000 0.209 34 A C 1.446 179.081 177.584 0.085 0.000 1.187 34 A CA 0.331 52.446 52.037 0.130 0.000 0.823 34 A CB -0.167 19.009 19.000 0.293 0.000 0.846 34 A HN 0.168 nan 8.150 nan 0.000 0.486 35 E N 0.717 120.951 120.200 0.056 0.000 2.112 35 E HA -0.076 4.279 4.350 0.008 0.000 0.190 35 E C 1.453 178.071 176.600 0.030 0.000 0.979 35 E CA 0.799 57.222 56.400 0.040 0.000 0.814 35 E CB -0.067 29.651 29.700 0.030 0.000 0.762 35 E HN 0.590 nan 8.360 nan 0.000 0.460 36 K N 0.217 120.632 120.400 0.025 0.000 2.228 36 K HA 0.071 4.396 4.320 0.008 0.000 0.202 36 K C 1.844 178.450 176.600 0.010 0.000 1.051 36 K CA 0.780 57.076 56.287 0.015 0.000 0.960 36 K CB 0.183 32.690 32.500 0.012 0.000 0.743 36 K HN -0.044 nan 8.250 nan 0.000 0.458 37 A N 1.394 124.220 122.820 0.011 0.000 2.208 37 A HA -0.025 4.300 4.320 0.008 0.000 0.209 37 A C 1.820 179.404 177.584 0.000 0.000 1.161 37 A CA 0.686 52.722 52.037 -0.003 0.000 0.782 37 A CB -0.013 18.976 19.000 -0.019 0.000 0.816 37 A HN 0.072 nan 8.150 nan 0.000 0.477 38 K N -0.284 120.125 120.400 0.015 0.000 2.353 38 K HA 0.169 4.494 4.320 0.008 0.000 0.195 38 K C 0.683 177.290 176.600 0.010 0.000 1.031 38 K CA 0.121 56.417 56.287 0.016 0.000 1.079 38 K CB 0.149 32.670 32.500 0.036 0.000 0.857 38 K HN 0.379 nan 8.250 nan 0.000 0.535 39 I N 0.049 120.625 120.570 0.009 0.000 3.339 39 I HA 0.033 4.208 4.170 0.008 0.000 0.285 39 I C 2.308 178.426 176.117 0.002 0.000 1.201 39 I CA 0.802 62.107 61.300 0.008 0.000 1.434 39 I CB -0.940 37.067 38.000 0.011 0.000 1.152 39 I HN 0.021 nan 8.210 nan 0.000 0.443 40 S N 1.020 116.719 115.700 -0.002 0.000 2.527 40 S HA 0.345 4.820 4.470 0.008 0.000 0.222 40 S C 2.059 176.651 174.600 -0.013 0.000 0.985 40 S CA 1.023 59.219 58.200 -0.007 0.000 0.921 40 S CB 0.008 63.203 63.200 -0.009 0.000 0.772 40 S HN 0.329 nan 8.310 nan 0.000 0.529 41 A N 0.742 123.551 122.820 -0.017 0.000 1.973 41 A HA 0.272 4.597 4.320 0.008 0.000 0.210 41 A C 1.904 179.467 177.584 -0.035 0.000 1.200 41 A CA 0.659 52.678 52.037 -0.030 0.000 0.707 41 A CB -0.030 18.945 19.000 -0.041 0.000 0.862 41 A HN 0.331 nan 8.150 nan 0.000 0.461 42 K N -0.339 120.046 120.400 -0.025 0.000 2.525 42 K HA 0.048 4.373 4.320 0.008 0.000 0.192 42 K C 1.312 177.908 176.600 -0.007 0.000 1.029 42 K CA 0.310 56.585 56.287 -0.021 0.000 1.029 42 K CB 0.135 32.630 32.500 -0.008 0.000 0.814 42 K HN 0.122 nan 8.250 nan 0.000 0.503 43 K N 0.216 120.614 120.400 -0.003 0.000 2.244 43 K HA 0.114 4.439 4.320 0.008 0.000 0.200 43 K C 1.704 178.310 176.600 0.010 0.000 1.052 43 K CA 0.429 56.721 56.287 0.007 0.000 0.980 43 K CB 0.188 32.693 32.500 0.008 0.000 0.838 43 K HN 0.138 nan 8.250 nan 0.000 0.481 44 M N 0.894 120.493 119.600 -0.001 0.000 2.492 44 M HA -0.131 4.354 4.480 0.008 0.000 0.262 44 M C 0.705 177.005 176.300 -0.000 0.000 1.090 44 M CA 1.249 56.550 55.300 0.001 0.000 1.110 44 M CB 0.066 32.655 32.600 -0.018 0.000 1.407 44 M HN -0.073 nan 8.290 nan 0.000 0.470 45 D N 0.168 120.560 120.400 -0.014 0.000 2.269 45 D HA -0.133 4.512 4.640 0.008 0.000 0.208 45 D C 1.780 178.089 176.300 0.016 0.000 0.963 45 D CA 0.913 54.899 54.000 -0.022 0.000 0.864 45 D CB 0.349 41.120 40.800 -0.048 0.000 0.936 45 D HN 0.279 nan 8.370 nan 0.000 0.505 46 E N 0.267 120.485 120.200 0.030 0.000 2.008 46 E HA -0.055 4.300 4.350 0.008 0.000 0.191 46 E C 2.167 178.818 176.600 0.085 0.000 0.986 46 E CA 1.049 57.480 56.400 0.053 0.000 0.807 46 E CB -0.849 28.878 29.700 0.044 0.000 0.766 46 E HN 0.263 nan 8.360 nan 0.000 0.450 47 A N 1.363 124.231 122.820 0.081 0.000 1.908 47 A HA -0.261 4.064 4.320 0.008 0.000 0.218 47 A C 2.189 179.864 177.584 0.151 0.000 1.181 47 A CA 2.130 54.230 52.037 0.104 0.000 0.627 47 A CB -0.536 18.513 19.000 0.082 0.000 0.818 47 A HN 0.269 nan 8.150 nan 0.000 0.445 48 E N -0.391 119.899 120.200 0.149 0.000 2.001 48 E HA -0.231 4.124 4.350 0.008 0.000 0.195 48 E C 2.179 178.975 176.600 0.328 0.000 1.002 48 E CA 1.791 58.323 56.400 0.219 0.000 0.819 48 E CB -0.340 29.443 29.700 0.139 0.000 0.769 48 E HN 0.634 nan 8.360 nan 0.000 0.454 49 Q N -0.505 119.429 119.800 0.224 0.000 2.437 49 Q HA -0.094 4.251 4.340 0.008 0.000 0.210 49 Q C 1.995 178.192 176.000 0.328 0.000 0.972 49 Q CA 0.449 56.404 55.803 0.253 0.000 0.903 49 Q CB -0.025 28.738 28.738 0.040 0.000 0.967 49 Q HN 0.297 nan 8.270 nan 0.000 0.486 50 L N 0.229 121.609 121.223 0.262 0.000 2.046 50 L HA -0.163 4.182 4.340 0.008 0.000 0.208 50 L C 1.885 178.899 176.870 0.239 0.000 1.077 50 L CA 1.648 56.618 54.840 0.216 0.000 0.747 50 L CB -0.857 41.309 42.059 0.177 0.000 0.896 50 L HN 0.321 nan 8.230 nan 0.000 0.432 51 F N -0.492 119.540 119.950 0.136 0.000 2.120 51 F HA -0.332 4.200 4.527 0.008 0.000 0.300 51 F C 1.982 177.738 175.800 -0.073 0.000 1.095 51 F CA 1.926 59.891 58.000 -0.059 0.000 1.249 51 F CB -0.747 38.104 39.000 -0.249 0.000 0.995 51 F HN 0.192 nan 8.300 nan 0.000 0.480 52 Y N 0.379 120.549 120.300 -0.218 0.000 2.352 52 Y HA -0.111 4.444 4.550 0.009 0.000 0.292 52 Y C 2.402 178.205 175.900 -0.162 0.000 1.136 52 Y CA 1.125 59.066 58.100 -0.265 0.000 1.227 52 Y CB -0.415 38.100 38.460 0.093 0.000 0.991 52 Y HN -0.061 nan 8.280 nan 0.000 0.545 53 K N 0.447 120.908 120.400 0.101 0.000 2.097 53 K HA -0.122 4.203 4.320 0.008 0.000 0.205 53 K C 1.391 178.011 176.600 0.034 0.000 1.050 53 K CA 1.063 57.394 56.287 0.074 0.000 0.938 53 K CB -0.380 32.178 32.500 0.096 0.000 0.718 53 K HN 0.531 nan 8.250 nan 0.000 0.442 54 N N 0.455 119.174 118.700 0.032 0.000 2.173 54 N HA -0.070 4.675 4.740 0.008 0.000 0.184 54 N C 0.513 176.069 175.510 0.077 0.000 1.025 54 N CA 0.509 53.621 53.050 0.104 0.000 0.852 54 N CB 0.104 38.767 38.487 0.294 0.000 0.998 54 N HN -0.009 nan 8.380 nan 0.000 0.427 55 A N 1.556 124.333 122.820 -0.071 0.000 2.798 55 A HA 0.391 4.716 4.320 0.008 0.000 0.316 55 A C 0.092 177.557 177.584 -0.198 0.000 1.506 55 A CA -0.307 51.657 52.037 -0.121 0.000 1.162 55 A CB -0.785 18.058 19.000 -0.262 0.000 1.138 55 A HN 0.361 nan 8.150 nan 0.000 0.532 56 E N 1.891 122.038 120.200 -0.089 0.000 2.168 56 E HA 0.412 4.767 4.350 0.008 0.000 0.254 56 E C 0.459 176.966 176.600 -0.154 0.000 1.228 56 E CA 0.403 56.753 56.400 -0.084 0.000 0.956 56 E CB -0.915 28.762 29.700 -0.039 0.000 1.031 56 E HN 1.138 nan 8.360 nan 0.000 0.441 57 T N 1.339 115.747 114.554 -0.244 0.000 2.723 57 T HA 0.584 4.939 4.350 0.008 0.000 0.297 57 T C 0.448 174.682 174.700 -0.776 0.000 0.925 57 T CA 0.160 61.971 62.100 -0.482 0.000 1.030 57 T CB -0.124 68.433 68.868 -0.517 0.000 0.905 57 T HN 0.807 nan 8.240 nan 0.000 0.502 58 K N 2.178 122.299 120.400 -0.466 0.000 2.213 58 K HA 0.792 5.117 4.320 0.008 0.000 0.270 58 K C 0.419 176.879 176.600 -0.232 0.000 1.002 58 K CA -0.091 56.013 56.287 -0.306 0.000 0.868 58 K CB -0.484 31.950 32.500 -0.111 0.000 1.093 58 K HN 1.196 nan 8.250 nan 0.000 0.454 72 E N 1.585 121.955 120.200 0.284 0.000 2.204 72 E HA 0.394 4.749 4.350 0.008 0.000 0.276 72 E C -1.237 175.460 176.600 0.162 0.000 0.974 72 E CA -0.857 55.692 56.400 0.249 0.000 0.815 72 E CB 1.015 30.815 29.700 0.166 0.000 1.119 72 E HN 0.090 nan 8.360 nan 0.000 0.393 73 L N 6.048 127.250 121.223 -0.036 0.000 2.294 73 L HA 0.465 4.810 4.340 0.008 0.000 0.283 73 L C -1.323 175.506 176.870 -0.068 0.000 1.015 73 L CA -0.380 54.307 54.840 -0.255 0.000 0.831 73 L CB 0.937 42.570 42.059 -0.710 0.000 1.217 73 L HN 0.628 nan 8.230 nan 0.000 0.420 74 I N 5.364 125.939 120.570 0.008 0.000 2.336 74 I HA 0.389 4.564 4.170 0.008 0.000 0.292 74 I C -0.501 175.646 176.117 0.049 0.000 0.991 74 I CA -0.625 60.733 61.300 0.097 0.000 1.227 74 I CB 1.668 39.779 38.000 0.185 0.000 1.366 74 I HN 0.199 nan 8.210 nan 0.000 0.466 75 V N 6.047 125.998 119.914 0.062 0.000 2.370 75 V HA 0.639 4.764 4.120 0.008 0.000 0.283 75 V C 0.322 176.482 176.094 0.110 0.000 1.023 75 V CA -0.619 61.703 62.300 0.038 0.000 0.857 75 V CB 1.328 33.141 31.823 -0.017 0.000 0.985 75 V HN 0.809 nan 8.190 nan 0.000 0.443 76 A N 6.751 129.621 122.820 0.082 0.000 2.292 76 A HA 0.866 5.191 4.320 0.008 0.000 0.319 76 A C -0.631 177.005 177.584 0.088 0.000 1.206 76 A CA -0.486 51.614 52.037 0.104 0.000 0.835 76 A CB 0.530 19.559 19.000 0.047 0.000 1.164 76 A HN 0.636 nan 8.150 nan 0.000 0.505 77 I N 3.193 123.838 120.570 0.126 0.000 2.418 77 I HA 0.528 4.703 4.170 0.008 0.000 0.287 77 I C 0.521 176.715 176.117 0.127 0.000 1.008 77 I CA -0.085 61.281 61.300 0.109 0.000 1.104 77 I CB 0.685 38.757 38.000 0.119 0.000 1.264 77 I HN 0.892 nan 8.210 nan 0.000 0.438 78 T N 1.870 116.494 114.554 0.116 0.000 2.616 78 T HA 0.576 4.931 4.350 0.008 0.000 0.208 78 T C 0.129 174.914 174.700 0.142 0.000 0.849 78 T CA -0.026 62.171 62.100 0.160 0.000 1.360 78 T CB 1.392 70.451 68.868 0.319 0.000 1.829 78 T HN 0.597 nan 8.240 nan 0.000 0.431 79 S N -0.249 115.556 115.700 0.175 0.000 2.880 79 S HA 0.581 5.056 4.470 0.008 0.000 0.308 79 S C -1.051 173.541 174.600 -0.013 0.000 1.195 79 S CA -0.307 57.954 58.200 0.101 0.000 0.866 79 S CB 1.122 64.403 63.200 0.136 0.000 1.254 79 S HN 0.512 nan 8.310 nan 0.000 0.571 80 D N 0.345 120.737 120.400 -0.013 0.000 2.367 80 D HA 0.257 4.902 4.640 0.008 0.000 0.207 80 D C -0.195 176.070 176.300 -0.059 0.000 1.034 80 D CA 0.232 54.194 54.000 -0.064 0.000 0.861 80 D CB 0.165 40.947 40.800 -0.030 0.000 0.943 80 D HN 0.235 nan 8.370 nan 0.000 0.515 81 K N 1.224 121.628 120.400 0.007 0.000 2.249 81 K HA 0.484 4.809 4.320 0.008 0.000 0.280 81 K C 0.735 177.406 176.600 0.117 0.000 1.033 81 K CA -0.282 56.030 56.287 0.042 0.000 0.946 81 K CB 1.718 34.244 32.500 0.044 0.000 1.005 81 K HN 0.033 nan 8.250 nan 0.000 0.469 82 G N 0.841 109.683 108.800 0.069 0.000 2.714 82 G HA2 0.306 4.271 3.960 0.008 0.000 0.197 82 G HA3 0.306 4.271 3.960 0.008 0.000 0.197 82 G C 0.126 175.060 174.900 0.056 0.000 1.449 82 G CA -0.806 44.353 45.100 0.097 0.000 1.065 82 G HN 0.664 nan 8.290 nan 0.000 0.575 83 L N -1.346 119.895 121.223 0.030 0.000 3.737 83 L HA -0.218 4.127 4.340 0.008 0.000 0.418 83 L C 0.634 177.491 176.870 -0.022 0.000 1.216 83 L CA 0.364 55.205 54.840 0.002 0.000 0.915 83 L CB -1.826 40.231 42.059 -0.003 0.000 1.834 83 L HN 0.764 nan 8.230 nan 0.000 0.943 84 C N -2.997 116.281 119.300 -0.038 0.000 3.482 84 C HA 0.644 5.109 4.460 0.008 0.000 0.299 84 C C 1.426 176.346 174.990 -0.117 0.000 2.619 84 C CA -0.257 58.704 59.018 -0.096 0.000 1.533 84 C CB -0.402 27.247 27.740 -0.150 0.000 3.079 84 C HN 1.312 nan 8.230 nan 0.000 0.433 85 G N 2.672 111.440 108.800 -0.052 0.000 2.564 85 G HA2 -0.201 3.764 3.960 0.008 0.000 0.273 85 G HA3 -0.201 3.764 3.960 0.008 0.000 0.273 85 G C 0.689 175.571 174.900 -0.030 0.000 1.242 85 G CA 0.722 45.809 45.100 -0.021 0.000 0.951 85 G HN 1.801 nan 8.290 nan 0.000 0.564 86 S N 0.279 116.002 115.700 0.037 0.000 2.660 86 S HA 0.355 4.830 4.470 0.008 0.000 0.227 86 S C 2.091 176.748 174.600 0.096 0.000 0.948 86 S CA 0.538 58.789 58.200 0.085 0.000 0.948 86 S CB 0.225 63.506 63.200 0.134 0.000 0.779 86 S HN 0.599 nan 8.310 nan 0.000 0.487 87 I N 3.402 123.846 120.570 -0.210 0.000 2.091 87 I HA -0.272 3.903 4.170 0.008 0.000 0.240 87 I C 2.519 178.478 176.117 -0.262 0.000 1.046 87 I CA 1.903 62.889 61.300 -0.524 0.000 1.306 87 I CB -1.422 36.071 38.000 -0.846 0.000 1.018 87 I HN 0.491 nan 8.210 nan 0.000 0.404 88 H N 0.035 119.095 119.070 -0.015 0.000 2.403 88 H HA 0.010 4.573 4.556 0.012 0.000 0.298 88 H C 2.441 177.788 175.328 0.032 0.000 1.059 88 H CA 1.501 57.554 56.048 0.007 0.000 1.363 88 H CB -0.524 29.234 29.762 -0.008 0.000 1.410 88 H HN 0.409 nan 8.280 nan 0.000 0.528 89 S N 1.451 117.235 115.700 0.141 0.000 2.348 89 S HA -0.229 4.246 4.470 0.008 0.000 0.221 89 S C 2.058 176.708 174.600 0.082 0.000 1.033 89 S CA 1.545 59.804 58.200 0.100 0.000 1.010 89 S CB -0.475 62.772 63.200 0.080 0.000 0.891 89 S HN 0.675 nan 8.310 nan 0.000 0.442 90 Q N 0.202 120.066 119.800 0.107 0.000 2.424 90 Q HA 0.240 4.585 4.340 0.008 0.000 0.204 90 Q C 2.047 178.093 176.000 0.076 0.000 0.933 90 Q CA 0.395 56.245 55.803 0.078 0.000 0.929 90 Q CB -0.312 28.458 28.738 0.052 0.000 1.037 90 Q HN 0.521 nan 8.270 nan 0.000 0.511 91 L N 1.088 122.379 121.223 0.114 0.000 2.095 91 L HA 0.136 4.481 4.340 0.008 0.000 0.204 91 L C 2.350 179.216 176.870 -0.008 0.000 1.080 91 L CA 1.752 56.638 54.840 0.077 0.000 0.759 91 L CB -0.542 41.584 42.059 0.112 0.000 0.914 91 L HN 0.253 nan 8.230 nan 0.000 0.439 92 A N -0.805 122.025 122.820 0.015 0.000 2.070 92 A HA -0.228 4.097 4.320 0.008 0.000 0.220 92 A C 2.383 179.944 177.584 -0.040 0.000 1.159 92 A CA 1.817 53.843 52.037 -0.018 0.000 0.656 92 A CB -0.526 18.488 19.000 0.024 0.000 0.800 92 A HN 0.500 nan 8.150 nan 0.000 0.453 93 K N -0.542 119.844 120.400 -0.024 0.000 2.098 93 K HA 0.118 4.443 4.320 0.008 0.000 0.203 93 K C 2.109 178.677 176.600 -0.052 0.000 1.051 93 K CA 0.865 57.139 56.287 -0.021 0.000 0.957 93 K CB -0.233 32.265 32.500 -0.003 0.000 0.738 93 K HN 0.339 nan 8.250 nan 0.000 0.447 94 A N 0.495 123.270 122.820 -0.075 0.000 2.015 94 A HA -0.068 4.257 4.320 0.008 0.000 0.219 94 A C 2.033 179.443 177.584 -0.290 0.000 1.163 94 A CA 1.134 53.117 52.037 -0.090 0.000 0.646 94 A CB -0.316 18.677 19.000 -0.013 0.000 0.806 94 A HN 0.162 nan 8.150 nan 0.000 0.448 95 V N -0.424 119.216 119.914 -0.456 0.000 2.809 95 V HA -0.138 3.987 4.120 0.008 0.000 0.256 95 V C 2.463 178.376 176.094 -0.301 0.000 1.080 95 V CA 1.784 63.690 62.300 -0.657 0.000 1.102 95 V CB -0.674 30.814 31.823 -0.559 0.000 0.705 95 V HN 0.527 nan 8.190 nan 0.000 0.475 96 R N -0.550 119.865 120.500 -0.142 0.000 2.189 96 R HA 0.065 4.410 4.340 0.008 0.000 0.203 96 R C 2.387 178.687 176.300 -0.001 0.000 1.012 96 R CA 0.361 56.446 56.100 -0.025 0.000 1.015 96 R CB -0.108 30.255 30.300 0.105 0.000 0.938 96 R HN 0.337 nan 8.270 nan 0.000 0.472 97 R N 0.087 120.582 120.500 -0.008 0.000 2.081 97 R HA -0.176 4.169 4.340 0.008 0.000 0.235 97 R C 1.931 178.266 176.300 0.060 0.000 1.131 97 R CA 1.730 57.847 56.100 0.028 0.000 0.960 97 R CB -0.169 30.151 30.300 0.034 0.000 0.856 97 R HN 0.263 nan 8.270 nan 0.000 0.436 98 H N -1.221 117.826 119.070 -0.039 0.000 2.535 98 H HA 0.051 4.613 4.556 0.009 0.000 0.273 98 H C 0.968 176.278 175.328 -0.031 0.000 0.983 98 H CA 0.618 56.676 56.048 0.017 0.000 1.238 98 H CB 0.333 30.177 29.762 0.137 0.000 1.412 98 H HN 0.140 nan 8.280 nan 0.000 0.562 99 L N 0.376 121.543 121.223 -0.094 0.000 2.611 99 L HA 0.119 4.464 4.340 0.008 0.000 0.229 99 L C 1.239 178.037 176.870 -0.120 0.000 1.137 99 L CA 0.512 55.228 54.840 -0.206 0.000 0.901 99 L CB -0.506 41.287 42.059 -0.443 0.000 1.098 99 L HN 0.336 nan 8.230 nan 0.000 0.456 100 N N -0.160 118.507 118.700 -0.054 0.000 2.251 100 N HA -0.108 4.637 4.740 0.008 0.000 0.181 100 N C 0.723 176.210 175.510 -0.040 0.000 1.019 100 N CA 1.358 54.404 53.050 -0.007 0.000 0.862 100 N CB 0.264 38.757 38.487 0.009 0.000 0.992 100 N HN 0.409 nan 8.380 nan 0.000 0.429 101 D N 0.025 120.369 120.400 -0.094 0.000 2.363 101 D HA -0.012 4.633 4.640 0.008 0.000 0.220 101 D C 0.305 176.544 176.300 -0.101 0.000 0.994 101 D CA 0.601 54.544 54.000 -0.094 0.000 0.890 101 D CB 0.295 41.028 40.800 -0.112 0.000 0.906 101 D HN 0.157 nan 8.370 nan 0.000 0.530 102 Q N -0.093 119.633 119.800 -0.122 0.000 3.412 102 Q HA 0.129 4.474 4.340 0.008 0.000 0.219 102 Q C -2.133 173.835 176.000 -0.054 0.000 0.913 102 Q CA -1.427 54.331 55.803 -0.075 0.000 0.722 102 Q CB 1.444 30.136 28.738 -0.077 0.000 1.385 102 Q HN -0.079 nan 8.270 nan 0.000 0.461 103 P HA -0.138 nan 4.420 nan 0.000 0.221 103 P C 0.095 177.417 177.300 0.036 0.000 1.145 103 P CA 1.172 64.290 63.100 0.030 0.000 0.795 103 P CB 0.204 31.935 31.700 0.052 0.000 0.775 104 N N -0.422 118.292 118.700 0.024 0.000 2.635 104 N HA 0.317 5.062 4.740 0.008 0.000 0.307 104 N C -0.583 174.954 175.510 0.045 0.000 1.433 104 N CA -0.754 52.319 53.050 0.037 0.000 0.973 104 N CB -0.014 38.495 38.487 0.037 0.000 1.304 104 N HN -0.086 nan 8.380 nan 0.000 0.507 105 A N -0.048 122.789 122.820 0.029 0.000 2.276 105 A HA 0.372 4.697 4.320 0.008 0.000 0.316 105 A C -0.234 177.384 177.584 0.057 0.000 1.229 105 A CA -0.666 51.407 52.037 0.059 0.000 0.851 105 A CB 0.728 19.757 19.000 0.049 0.000 1.165 105 A HN 0.255 nan 8.150 nan 0.000 0.513 106 D N 1.263 121.723 120.400 0.100 0.000 2.414 106 D HA 0.342 4.987 4.640 0.008 0.000 0.242 106 D C -0.283 176.026 176.300 0.016 0.000 1.129 106 D CA 1.009 55.052 54.000 0.072 0.000 0.885 106 D CB 0.721 41.598 40.800 0.130 0.000 1.198 106 D HN 0.420 nan 8.370 nan 0.000 0.437 107 I N 1.540 122.115 120.570 0.009 0.000 2.545 107 I HA 0.252 4.427 4.170 0.008 0.000 0.292 107 I C -0.305 175.807 176.117 -0.008 0.000 1.040 107 I CA -0.988 60.310 61.300 -0.003 0.000 1.068 107 I CB 2.196 40.194 38.000 -0.003 0.000 1.251 107 I HN -0.094 nan 8.210 nan 0.000 0.424 108 V N 3.800 123.703 119.914 -0.019 0.000 2.459 108 V HA 0.500 4.625 4.120 0.008 0.000 0.295 108 V C 0.100 176.190 176.094 -0.007 0.000 1.029 108 V CA -0.467 61.823 62.300 -0.017 0.000 0.874 108 V CB 1.949 33.752 31.823 -0.033 0.000 0.985 108 V HN 0.874 nan 8.190 nan 0.000 0.438 109 T N 3.022 117.573 114.554 -0.004 0.000 2.823 109 T HA 0.783 5.138 4.350 0.008 0.000 0.279 109 T C -0.621 174.077 174.700 -0.004 0.000 0.998 109 T CA -0.516 61.585 62.100 0.001 0.000 0.994 109 T CB 1.492 70.360 68.868 -0.001 0.000 0.960 109 T HN 0.351 nan 8.240 nan 0.000 0.448 110 I N 2.385 122.957 120.570 0.004 0.000 2.382 110 I HA 0.608 4.783 4.170 0.008 0.000 0.286 110 I C 0.699 176.822 176.117 0.010 0.000 1.002 110 I CA -0.206 61.094 61.300 -0.000 0.000 1.135 110 I CB 1.039 39.036 38.000 -0.005 0.000 1.288 110 I HN 1.228 nan 8.210 nan 0.000 0.448 111 G N 4.487 113.285 108.800 -0.003 0.000 2.785 111 G HA2 -0.172 3.793 3.960 0.008 0.000 0.686 111 G HA3 -0.172 3.793 3.960 0.008 0.000 0.686 111 G C -0.358 174.514 174.900 -0.046 0.000 1.155 111 G CA -0.691 44.401 45.100 -0.013 0.000 0.760 111 G HN 0.664 nan 8.290 nan 0.000 0.624 112 D N 0.631 120.986 120.400 -0.075 0.000 2.137 112 D HA 0.014 4.659 4.640 0.008 0.000 0.202 112 D C 2.498 178.716 176.300 -0.137 0.000 0.970 112 D CA 0.952 54.901 54.000 -0.086 0.000 0.837 112 D CB 0.082 40.838 40.800 -0.074 0.000 0.981 112 D HN 0.364 nan 8.370 nan 0.000 0.475 113 K N 0.350 120.591 120.400 -0.265 0.000 2.160 113 K HA -0.142 4.183 4.320 0.008 0.000 0.206 113 K C 2.050 178.503 176.600 -0.244 0.000 1.047 113 K CA 0.494 56.532 56.287 -0.414 0.000 0.930 113 K CB -0.342 31.480 32.500 -1.129 0.000 0.720 113 K HN 0.225 nan 8.250 nan 0.000 0.450 114 I N 1.451 121.935 120.570 -0.145 0.000 2.286 114 I HA -0.215 3.960 4.170 0.008 0.000 0.245 114 I C 2.420 178.524 176.117 -0.022 0.000 1.104 114 I CA 1.330 62.617 61.300 -0.020 0.000 1.397 114 I CB -0.163 37.859 38.000 0.037 0.000 1.072 114 I HN 0.062 nan 8.210 nan 0.000 0.417 115 K N 0.215 120.595 120.400 -0.034 0.000 2.032 115 K HA -0.236 4.089 4.320 0.008 0.000 0.209 115 K C 2.117 178.705 176.600 -0.020 0.000 1.048 115 K CA 2.047 58.322 56.287 -0.021 0.000 0.927 115 K CB -0.228 32.258 32.500 -0.024 0.000 0.712 115 K HN 0.270 nan 8.250 nan 0.000 0.441 116 M N 0.657 120.234 119.600 -0.038 0.000 2.108 116 M HA -0.226 4.259 4.480 0.008 0.000 0.261 116 M C 2.439 178.729 176.300 -0.017 0.000 1.066 116 M CA 1.629 56.910 55.300 -0.032 0.000 1.107 116 M CB -0.315 32.255 32.600 -0.050 0.000 1.356 116 M HN 0.239 nan 8.290 nan 0.000 0.406 117 Q N 0.319 120.111 119.800 -0.014 0.000 2.020 117 Q HA -0.118 4.227 4.340 0.008 0.000 0.202 117 Q C 2.124 178.135 176.000 0.018 0.000 0.982 117 Q CA 1.528 57.335 55.803 0.007 0.000 0.838 117 Q CB -0.406 28.345 28.738 0.021 0.000 0.899 117 Q HN 0.573 nan 8.270 nan 0.000 0.423 118 L N 0.120 121.357 121.223 0.023 0.000 2.179 118 L HA -0.129 4.216 4.340 0.008 0.000 0.208 118 L C 2.315 179.215 176.870 0.049 0.000 1.096 118 L CA 0.079 54.950 54.840 0.053 0.000 0.779 118 L CB -0.367 41.719 42.059 0.045 0.000 0.922 118 L HN 0.155 nan 8.230 nan 0.000 0.443 119 L N 0.193 121.430 121.223 0.023 0.000 2.261 119 L HA -0.191 4.154 4.340 0.008 0.000 0.216 119 L C 2.576 179.450 176.870 0.006 0.000 1.114 119 L CA 1.638 56.488 54.840 0.016 0.000 0.777 119 L CB -0.588 41.473 42.059 0.003 0.000 0.910 119 L HN 0.153 nan 8.230 nan 0.000 0.440 120 R N -2.226 118.275 120.500 0.000 0.000 2.246 120 R HA -0.037 4.308 4.340 0.008 0.000 0.199 120 R C 1.807 178.086 176.300 -0.036 0.000 0.984 120 R CA 1.281 57.373 56.100 -0.014 0.000 1.015 120 R CB 0.188 30.481 30.300 -0.012 0.000 0.930 120 R HN 0.448 nan 8.270 nan 0.000 0.475 121 T N -2.246 112.284 114.554 -0.040 0.000 3.028 121 T HA 0.085 4.440 4.350 0.008 0.000 0.250 121 T C -0.268 174.237 174.700 -0.325 0.000 0.979 121 T CA 0.012 62.026 62.100 -0.143 0.000 1.004 121 T CB 0.226 69.030 68.868 -0.106 0.000 1.120 121 T HN 0.252 nan 8.240 nan 0.000 0.482 122 H N 1.289 120.353 119.070 -0.010 0.000 2.317 122 H HA 0.401 4.962 4.556 0.008 0.000 0.231 122 H C -2.221 173.105 175.328 -0.003 0.000 1.442 122 H CA -1.548 54.496 56.048 -0.006 0.000 1.336 122 H CB 1.432 31.189 29.762 -0.008 0.000 1.533 122 H HN 0.287 nan 8.280 nan 0.000 0.522 123 P HA -0.063 nan 4.420 nan 0.000 0.221 123 P C 0.166 177.489 177.300 0.039 0.000 1.150 123 P CA 0.907 64.027 63.100 0.033 0.000 0.800 123 P CB 0.397 32.100 31.700 0.005 0.000 0.787 124 N N -0.969 117.760 118.700 0.048 0.000 2.535 124 N HA 0.120 4.865 4.740 0.008 0.000 0.294 124 N C 0.591 176.137 175.510 0.059 0.000 1.408 124 N CA -0.065 53.012 53.050 0.045 0.000 0.927 124 N CB -0.372 38.135 38.487 0.033 0.000 1.276 124 N HN -0.106 nan 8.380 nan 0.000 0.505 125 N N -0.081 118.662 118.700 0.072 0.000 2.482 125 N HA 0.244 4.989 4.740 0.008 0.000 0.179 125 N C -0.054 175.485 175.510 0.048 0.000 1.039 125 N CA 0.308 53.396 53.050 0.064 0.000 0.884 125 N CB 0.699 39.225 38.487 0.066 0.000 1.113 125 N HN 0.215 nan 8.380 nan 0.000 0.440 126 I N 1.013 121.609 120.570 0.042 0.000 2.529 126 I HA 0.058 4.233 4.170 0.008 0.000 0.284 126 I C 1.352 177.487 176.117 0.031 0.000 1.082 126 I CA 0.233 61.551 61.300 0.030 0.000 1.406 126 I CB 1.280 39.294 38.000 0.023 0.000 1.405 126 I HN -0.082 nan 8.210 nan 0.000 0.548 127 K N 4.251 124.669 120.400 0.030 0.000 2.435 127 K HA 0.351 4.676 4.320 0.008 0.000 0.199 127 K C -0.542 176.072 176.600 0.023 0.000 1.153 127 K CA -0.036 56.271 56.287 0.033 0.000 0.974 127 K CB 0.739 33.270 32.500 0.052 0.000 0.997 127 K HN 0.491 nan 8.250 nan 0.000 0.547 128 L N -0.672 120.559 121.223 0.013 0.000 2.424 128 L HA 0.552 4.897 4.340 0.008 0.000 0.258 128 L C -1.710 175.159 176.870 -0.002 0.000 0.995 128 L CA -0.323 54.520 54.840 0.005 0.000 0.821 128 L CB 2.335 44.395 42.059 0.003 0.000 1.383 128 L HN -0.130 nan 8.230 nan 0.000 0.410 129 S N 3.396 119.093 115.700 -0.006 0.000 2.536 129 S HA 0.848 5.323 4.470 0.008 0.000 0.271 129 S C -1.333 173.259 174.600 -0.014 0.000 1.134 129 S CA -0.728 57.466 58.200 -0.010 0.000 0.897 129 S CB 0.918 64.113 63.200 -0.009 0.000 1.094 129 S HN 0.567 nan 8.310 nan 0.000 0.473 130 I N 4.296 124.855 120.570 -0.018 0.000 2.648 130 I HA 0.631 4.806 4.170 0.008 0.000 0.304 130 I C -0.368 175.737 176.117 -0.019 0.000 1.009 130 I CA -0.791 60.497 61.300 -0.021 0.000 1.114 130 I CB 1.636 39.619 38.000 -0.028 0.000 1.293 130 I HN 0.851 nan 8.210 nan 0.000 0.449 131 N N 1.039 119.728 118.700 -0.019 0.000 2.825 131 N HA 0.501 5.245 4.740 0.008 0.000 0.253 131 N C -0.202 175.300 175.510 -0.014 0.000 1.426 131 N CA -0.383 52.657 53.050 -0.016 0.000 0.851 131 N CB 1.590 40.066 38.487 -0.018 0.000 1.470 131 N HN 0.901 nan 8.380 nan 0.000 0.517 132 G N -0.438 108.357 108.800 -0.009 0.000 2.546 132 G HA2 -0.111 3.854 3.960 0.008 0.000 0.285 132 G HA3 -0.111 3.854 3.960 0.008 0.000 0.285 132 G C -0.459 174.439 174.900 -0.002 0.000 1.105 132 G CA 0.250 45.348 45.100 -0.004 0.000 1.189 132 G HN 0.508 nan 8.290 nan 0.000 0.534 133 I N 0.108 120.686 120.570 0.013 0.000 4.061 133 I HA 0.287 4.462 4.170 0.008 0.000 0.254 133 I C 2.309 178.467 176.117 0.068 0.000 1.038 133 I CA 1.213 62.525 61.300 0.020 0.000 1.945 133 I CB -1.090 36.923 38.000 0.022 0.000 1.592 133 I HN 0.435 nan 8.210 nan 0.000 0.449 134 G N 1.892 110.771 108.800 0.132 0.000 3.325 134 G HA2 -0.006 3.959 3.960 0.008 0.000 0.242 134 G HA3 -0.006 3.959 3.960 0.008 0.000 0.242 134 G C 1.092 176.167 174.900 0.292 0.000 1.120 134 G CA 0.165 45.437 45.100 0.287 0.000 1.778 134 G HN 0.346 nan 8.290 nan 0.000 0.610 135 K N -0.704 119.826 120.400 0.216 0.000 2.225 135 K HA 0.149 4.474 4.320 0.008 0.000 0.204 135 K C 0.107 176.828 176.600 0.201 0.000 1.047 135 K CA 0.422 56.805 56.287 0.160 0.000 0.970 135 K CB 0.382 32.924 32.500 0.070 0.000 0.939 135 K HN 0.250 nan 8.250 nan 0.000 0.472 136 D N -0.660 119.787 120.400 0.078 0.000 2.506 136 D HA 0.366 5.011 4.640 0.008 0.000 0.254 136 D C -1.170 174.852 176.300 -0.463 0.000 1.089 136 D CA -0.563 53.418 54.000 -0.033 0.000 1.050 136 D CB 1.195 41.963 40.800 -0.053 0.000 1.221 136 D HN 0.177 nan 8.370 nan 0.000 0.589 137 A N 1.110 123.610 122.820 -0.532 0.000 2.488 137 A HA 0.408 4.733 4.320 0.008 0.000 0.249 137 A C -2.058 175.247 177.584 -0.464 0.000 1.083 137 A CA -0.759 50.806 52.037 -0.786 0.000 0.768 137 A CB -0.469 18.311 19.000 -0.367 0.000 1.017 137 A HN 0.350 nan 8.150 nan 0.000 0.496 138 P HA 0.269 nan 4.420 nan 0.000 0.271 138 P C -0.151 177.056 177.300 -0.154 0.000 1.218 138 P CA 0.121 63.076 63.100 -0.242 0.000 0.780 138 P CB 0.828 32.407 31.700 -0.201 0.000 0.901 139 T N -1.607 112.885 114.554 -0.104 0.000 2.924 139 T HA 0.311 4.666 4.350 0.008 0.000 0.291 139 T C 0.755 175.447 174.700 -0.013 0.000 1.045 139 T CA -0.662 61.416 62.100 -0.037 0.000 1.015 139 T CB 0.947 69.806 68.868 -0.016 0.000 1.103 139 T HN 0.218 nan 8.240 nan 0.000 0.496 140 F N 0.923 120.818 119.950 -0.091 0.000 2.154 140 F HA -0.154 4.377 4.527 0.007 0.000 0.301 140 F C 2.778 178.532 175.800 -0.076 0.000 1.087 140 F CA 2.001 59.946 58.000 -0.092 0.000 1.274 140 F CB -0.142 38.808 39.000 -0.083 0.000 1.009 140 F HN 0.819 nan 8.300 nan 0.000 0.485 141 Q N 0.226 120.099 119.800 0.122 0.000 2.133 141 Q HA -0.297 4.048 4.340 0.008 0.000 0.208 141 Q C 2.066 178.014 176.000 -0.087 0.000 0.991 141 Q CA 2.377 58.206 55.803 0.043 0.000 0.867 141 Q CB -0.210 28.553 28.738 0.043 0.000 0.911 141 Q HN 0.605 nan 8.270 nan 0.000 0.417 142 E N -0.545 119.588 120.200 -0.113 0.000 2.028 142 E HA -0.110 4.245 4.350 0.008 0.000 0.190 142 E C 2.075 178.541 176.600 -0.223 0.000 0.984 142 E CA 1.027 57.344 56.400 -0.138 0.000 0.800 142 E CB -0.099 29.531 29.700 -0.117 0.000 0.758 142 E HN 0.142 nan 8.360 nan 0.000 0.448 143 S N -0.339 115.171 115.700 -0.316 0.000 2.465 143 S HA -0.148 4.327 4.470 0.008 0.000 0.241 143 S C 1.705 175.965 174.600 -0.566 0.000 1.000 143 S CA 0.942 58.885 58.200 -0.427 0.000 0.964 143 S CB -0.056 62.857 63.200 -0.479 0.000 0.763 143 S HN 0.360 nan 8.310 nan 0.000 0.512 144 A N 0.116 122.563 122.820 -0.621 0.000 1.956 144 A HA 0.302 4.627 4.320 0.008 0.000 0.212 144 A C 1.947 179.388 177.584 -0.238 0.000 1.188 144 A CA 0.321 52.061 52.037 -0.494 0.000 0.675 144 A CB -0.376 18.374 19.000 -0.416 0.000 0.845 144 A HN 0.465 nan 8.150 nan 0.000 0.455 145 L N -0.157 120.956 121.223 -0.183 0.000 2.141 145 L HA -0.097 4.248 4.340 0.008 0.000 0.209 145 L C 2.242 179.048 176.870 -0.107 0.000 1.094 145 L CA 1.033 55.807 54.840 -0.110 0.000 0.763 145 L CB -0.306 41.704 42.059 -0.081 0.000 0.908 145 L HN 0.396 nan 8.230 nan 0.000 0.437 146 I N -0.912 119.576 120.570 -0.136 0.000 2.286 146 I HA -0.198 3.977 4.170 0.008 0.000 0.245 146 I C 2.726 178.768 176.117 -0.126 0.000 1.104 146 I CA 0.976 62.205 61.300 -0.118 0.000 1.397 146 I CB -0.611 37.315 38.000 -0.123 0.000 1.072 146 I HN 0.137 nan 8.210 nan 0.000 0.417 147 A N 1.093 123.808 122.820 -0.175 0.000 1.908 147 A HA -0.329 3.996 4.320 0.008 0.000 0.218 147 A C 2.006 179.517 177.584 -0.122 0.000 1.181 147 A CA 2.497 54.426 52.037 -0.180 0.000 0.627 147 A CB -0.926 17.925 19.000 -0.248 0.000 0.818 147 A HN 0.541 nan 8.150 nan 0.000 0.445 148 D N -0.677 119.662 120.400 -0.102 0.000 2.104 148 D HA -0.189 4.456 4.640 0.008 0.000 0.194 148 D C 1.848 178.129 176.300 -0.031 0.000 0.994 148 D CA 1.718 55.686 54.000 -0.053 0.000 0.830 148 D CB -0.026 40.748 40.800 -0.044 0.000 0.959 148 D HN 0.232 nan 8.370 nan 0.000 0.452 149 K N -0.376 120.000 120.400 -0.039 0.000 2.155 149 K HA -0.045 4.280 4.320 0.008 0.000 0.203 149 K C 2.129 178.722 176.600 -0.012 0.000 1.052 149 K CA 0.257 56.532 56.287 -0.021 0.000 0.948 149 K CB -0.380 32.104 32.500 -0.027 0.000 0.728 149 K HN 0.255 nan 8.250 nan 0.000 0.448 150 L N 0.999 122.204 121.223 -0.030 0.000 2.083 150 L HA -0.131 4.214 4.340 0.008 0.000 0.209 150 L C 2.205 179.090 176.870 0.026 0.000 1.083 150 L CA 1.339 56.166 54.840 -0.021 0.000 0.752 150 L CB -0.636 41.387 42.059 -0.060 0.000 0.899 150 L HN 0.059 nan 8.230 nan 0.000 0.433 151 L N -2.495 118.744 121.223 0.025 0.000 2.044 151 L HA -0.140 4.205 4.340 0.008 0.000 0.205 151 L C 2.449 179.360 176.870 0.069 0.000 1.075 151 L CA 0.763 55.646 54.840 0.072 0.000 0.747 151 L CB -0.869 41.225 42.059 0.058 0.000 0.903 151 L HN 0.115 nan 8.230 nan 0.000 0.435 152 S N -0.188 115.536 115.700 0.041 0.000 2.563 152 S HA -0.250 4.225 4.470 0.008 0.000 0.225 152 S C 1.770 176.398 174.600 0.047 0.000 1.146 152 S CA 1.746 59.968 58.200 0.037 0.000 1.500 152 S CB -0.426 62.786 63.200 0.020 0.000 1.099 152 S HN 0.260 nan 8.310 nan 0.000 0.393 153 V N 1.558 121.495 119.914 0.039 0.000 2.427 153 V HA -0.068 4.057 4.120 0.008 0.000 0.248 153 V C 2.018 178.155 176.094 0.072 0.000 1.051 153 V CA 1.705 64.032 62.300 0.045 0.000 1.048 153 V CB -0.418 31.424 31.823 0.032 0.000 0.666 153 V HN 0.505 nan 8.190 nan 0.000 0.456 154 M N -0.227 119.421 119.600 0.079 0.000 2.562 154 M HA 0.126 4.611 4.480 0.008 0.000 0.257 154 M C 0.749 177.197 176.300 0.248 0.000 1.099 154 M CA 0.676 56.050 55.300 0.125 0.000 1.099 154 M CB -0.753 31.876 32.600 0.049 0.000 1.427 154 M HN 0.380 nan 8.290 nan 0.000 0.489 155 K N -0.669 119.846 120.400 0.192 0.000 3.585 155 K HA -0.188 4.137 4.320 0.008 0.000 0.275 155 K C 0.803 177.613 176.600 0.350 0.000 1.026 155 K CA 0.584 56.998 56.287 0.212 0.000 0.800 155 K CB -2.342 30.247 32.500 0.149 0.000 1.401 155 K HN 0.384 nan 8.250 nan 0.000 0.453 156 A N 0.768 123.759 122.820 0.286 0.000 1.845 156 A HA -0.063 4.262 4.320 0.008 0.000 0.215 156 A C 2.325 180.143 177.584 0.390 0.000 1.195 156 A CA 2.129 54.361 52.037 0.325 0.000 0.616 156 A CB -0.640 18.511 19.000 0.251 0.000 0.832 156 A HN 0.655 nan 8.150 nan 0.000 0.443 157 G N -0.603 108.384 108.800 0.311 0.000 2.450 157 G HA2 -0.191 3.774 3.960 0.008 0.000 0.220 157 G HA3 -0.191 3.774 3.960 0.008 0.000 0.220 157 G C 1.473 176.379 174.900 0.010 0.000 1.130 157 G CA 1.824 46.941 45.100 0.029 0.000 0.760 157 G HN 0.810 nan 8.290 nan 0.000 0.557 158 T N -2.617 111.990 114.554 0.088 0.000 3.361 158 T HA 0.204 4.559 4.350 0.008 0.000 0.251 158 T C 0.162 174.822 174.700 -0.067 0.000 1.131 158 T CA -0.240 61.858 62.100 -0.005 0.000 1.001 158 T CB -0.471 68.375 68.868 -0.036 0.000 1.003 158 T HN 0.196 nan 8.240 nan 0.000 0.558 159 Y N 1.288 121.586 120.300 -0.003 0.000 2.328 159 Y HA 0.370 4.926 4.550 0.009 0.000 0.337 159 Y C -1.527 174.372 175.900 -0.000 0.000 1.008 159 Y CA -2.599 55.510 58.100 0.014 0.000 1.129 159 Y CB 1.976 40.463 38.460 0.046 0.000 1.185 159 Y HN -0.010 nan 8.280 nan 0.000 0.476 160 P HA -0.192 nan 4.420 nan 0.000 0.217 160 P C -0.412 176.965 177.300 0.127 0.000 1.148 160 P CA 1.601 64.755 63.100 0.090 0.000 0.834 160 P CB 0.354 32.096 31.700 0.071 0.000 0.783 161 K N -1.100 119.411 120.400 0.185 0.000 2.557 161 K HA 0.469 4.794 4.320 0.008 0.000 0.261 161 K C -1.739 174.943 176.600 0.137 0.000 0.932 161 K CA -0.753 55.629 56.287 0.159 0.000 0.829 161 K CB 1.480 34.068 32.500 0.147 0.000 1.358 161 K HN -0.278 nan 8.250 nan 0.000 0.430 162 I N 1.422 122.042 120.570 0.084 0.000 2.534 162 I HA 0.297 4.472 4.170 0.008 0.000 0.288 162 I C -0.951 175.141 176.117 -0.043 0.000 1.077 162 I CA -0.254 61.054 61.300 0.014 0.000 1.051 162 I CB 2.324 40.340 38.000 0.027 0.000 1.234 162 I HN 0.356 nan 8.210 nan 0.000 0.425 163 S N 5.987 121.652 115.700 -0.059 0.000 2.557 163 S HA 0.650 5.125 4.470 0.008 0.000 0.291 163 S C -0.581 173.927 174.600 -0.153 0.000 1.116 163 S CA -0.573 57.530 58.200 -0.162 0.000 0.992 163 S CB 1.478 64.533 63.200 -0.241 0.000 1.028 163 S HN 0.297 nan 8.310 nan 0.000 0.484 164 I N 2.723 123.174 120.570 -0.198 0.000 2.353 164 I HA 0.419 4.594 4.170 0.008 0.000 0.293 164 I C -0.823 175.216 176.117 -0.130 0.000 0.992 164 I CA -0.238 61.005 61.300 -0.095 0.000 1.268 164 I CB 0.292 38.236 38.000 -0.093 0.000 1.387 164 I HN 0.513 nan 8.210 nan 0.000 0.478 165 F N 6.805 126.781 119.950 0.043 0.000 2.444 165 F HA 0.499 5.030 4.527 0.006 0.000 0.342 165 F C -0.067 175.817 175.800 0.141 0.000 1.121 165 F CA -0.448 57.578 58.000 0.044 0.000 0.997 165 F CB 1.337 40.318 39.000 -0.032 0.000 1.130 165 F HN 0.440 nan 8.300 nan 0.000 0.454 166 Y N 0.968 121.358 120.300 0.150 0.000 2.625 166 Y HA 0.504 5.057 4.550 0.006 0.000 0.338 166 Y C -1.447 174.528 175.900 0.124 0.000 1.123 166 Y CA -1.788 56.371 58.100 0.099 0.000 1.046 166 Y CB 0.849 39.325 38.460 0.026 0.000 1.299 166 Y HN 0.335 nan 8.280 nan 0.000 0.464 167 N N 3.046 121.833 118.700 0.145 0.000 2.415 167 N HA 0.067 4.812 4.740 0.008 0.000 0.246 167 N C -1.216 174.409 175.510 0.191 0.000 1.078 167 N CA -0.092 53.039 53.050 0.134 0.000 0.942 167 N CB 0.834 39.402 38.487 0.134 0.000 1.140 167 N HN 0.767 nan 8.380 nan 0.000 0.501 168 D N 2.832 123.248 120.400 0.028 0.000 2.350 168 D HA 0.168 4.813 4.640 0.008 0.000 0.249 168 D C -2.471 173.938 176.300 0.182 0.000 1.119 168 D CA -1.438 52.665 54.000 0.173 0.000 0.886 168 D CB 1.502 42.329 40.800 0.046 0.000 1.195 168 D HN 0.184 nan 8.370 nan 0.000 0.437 169 P HA 0.053 nan 4.420 nan 0.000 0.283 169 P C 1.119 178.479 177.300 0.099 0.000 1.412 169 P CA -0.430 62.755 63.100 0.142 0.000 0.912 169 P CB 1.102 32.865 31.700 0.105 0.000 1.132 170 V N 1.972 121.936 119.914 0.084 0.000 2.323 170 V HA -0.069 4.056 4.120 0.008 0.000 0.244 170 V C 1.170 177.288 176.094 0.039 0.000 1.041 170 V CA 2.116 64.442 62.300 0.044 0.000 1.025 170 V CB -1.215 30.614 31.823 0.011 0.000 0.656 170 V HN 0.561 nan 8.190 nan 0.000 0.451 171 S N 0.138 115.865 115.700 0.045 0.000 4.163 171 S HA 0.387 4.862 4.470 0.008 0.000 0.246 171 S C 1.381 176.007 174.600 0.043 0.000 1.069 171 S CA 0.460 58.682 58.200 0.037 0.000 1.544 171 S CB 0.789 64.003 63.200 0.025 0.000 1.166 171 S HN 0.862 nan 8.310 nan 0.000 0.747 172 S N 0.377 116.098 115.700 0.034 0.000 2.566 172 S HA 0.257 4.732 4.470 0.008 0.000 0.234 172 S C 1.884 176.508 174.600 0.040 0.000 1.075 172 S CA 0.290 58.509 58.200 0.031 0.000 0.926 172 S CB -1.095 62.115 63.200 0.018 0.000 0.811 172 S HN 0.514 nan 8.310 nan 0.000 0.518 173 L N 2.646 123.891 121.223 0.037 0.000 2.156 173 L HA 0.199 4.544 4.340 0.008 0.000 0.208 173 L C 1.146 178.056 176.870 0.067 0.000 1.095 173 L CA 0.845 55.709 54.840 0.040 0.000 0.770 173 L CB -0.440 41.633 42.059 0.023 0.000 0.914 173 L HN 0.493 nan 8.230 nan 0.000 0.439 174 S N -0.537 115.204 115.700 0.069 0.000 2.542 174 S HA 0.684 5.159 4.470 0.008 0.000 0.293 174 S C -0.563 174.120 174.600 0.138 0.000 1.089 174 S CA -0.915 57.327 58.200 0.070 0.000 0.961 174 S CB 2.014 65.200 63.200 -0.023 0.000 1.062 174 S HN 0.130 nan 8.310 nan 0.000 0.483 175 F N -0.132 119.801 119.950 -0.028 0.000 2.712 175 F HA 0.963 5.490 4.527 -0.000 0.000 0.367 175 F C -0.461 175.317 175.800 -0.037 0.000 1.132 175 F CA -1.228 56.755 58.000 -0.029 0.000 1.066 175 F CB 0.764 39.743 39.000 -0.035 0.000 1.416 175 F HN 0.667 nan 8.300 nan 0.000 0.515 176 E N 0.583 120.749 120.200 -0.056 0.000 2.287 176 E HA 0.484 4.839 4.350 0.008 0.000 0.274 176 E C -3.102 173.457 176.600 -0.067 0.000 0.896 176 E CA -2.555 53.730 56.400 -0.192 0.000 0.788 176 E CB 2.055 31.686 29.700 -0.115 0.000 1.244 176 E HN 0.302 nan 8.360 nan 0.000 0.408 177 P HA 0.181 nan 4.420 nan 0.000 0.267 177 P C -1.032 176.191 177.300 -0.130 0.000 1.205 177 P CA -0.025 63.058 63.100 -0.028 0.000 0.765 177 P CB 1.091 32.793 31.700 0.004 0.000 0.828 178 S N 1.349 116.868 115.700 -0.302 0.000 2.595 178 S HA 0.490 4.965 4.470 0.008 0.000 0.281 178 S C -0.972 173.328 174.600 -0.499 0.000 1.117 178 S CA -0.710 57.211 58.200 -0.466 0.000 0.873 178 S CB 2.035 64.780 63.200 -0.758 0.000 1.108 178 S HN 0.433 nan 8.310 nan 0.000 0.477 179 E N 0.943 120.878 120.200 -0.442 0.000 2.312 179 E HA 0.596 4.951 4.350 0.008 0.000 0.267 179 E C -1.630 174.799 176.600 -0.286 0.000 0.894 179 E CA -0.780 55.229 56.400 -0.652 0.000 0.773 179 E CB 1.234 30.389 29.700 -0.908 0.000 1.241 179 E HN 0.623 nan 8.360 nan 0.000 0.432 180 K N 1.994 122.232 120.400 -0.271 0.000 2.543 180 K HA 0.502 4.827 4.320 0.008 0.000 0.255 180 K C -2.947 173.484 176.600 -0.281 0.000 0.934 180 K CA -1.932 54.242 56.287 -0.189 0.000 0.810 180 K CB 2.157 34.612 32.500 -0.076 0.000 1.315 180 K HN 0.150 nan 8.250 nan 0.000 0.433 181 P HA 0.213 nan 4.420 nan 0.000 0.281 181 P C -0.395 176.495 177.300 -0.684 0.000 1.252 181 P CA -0.359 62.474 63.100 -0.444 0.000 0.778 181 P CB 0.639 32.087 31.700 -0.421 0.000 0.895 182 I N 4.213 124.493 120.570 -0.485 0.000 2.396 182 I HA 0.297 4.472 4.170 0.008 0.000 0.292 182 I C 0.310 176.231 176.117 -0.327 0.000 0.999 182 I CA -0.408 60.656 61.300 -0.392 0.000 1.310 182 I CB 0.204 38.135 38.000 -0.115 0.000 1.404 182 I HN 0.203 nan 8.210 nan 0.000 0.496 183 F N 4.281 124.326 119.950 0.158 0.000 2.450 183 F HA 0.360 4.892 4.527 0.009 0.000 0.332 183 F C 0.523 176.457 175.800 0.222 0.000 1.093 183 F CA -1.098 57.003 58.000 0.167 0.000 1.003 183 F CB 0.824 39.932 39.000 0.180 0.000 1.151 183 F HN 0.496 nan 8.300 nan 0.000 0.474 184 N N 0.559 119.335 118.700 0.127 0.000 2.530 184 N HA 0.600 5.345 4.740 0.008 0.000 0.283 184 N C 0.726 176.072 175.510 -0.274 0.000 1.238 184 N CA -0.270 52.492 53.050 -0.480 0.000 0.971 184 N CB 0.550 38.559 38.487 -0.797 0.000 1.195 184 N HN 0.575 nan 8.380 nan 0.000 0.583 185 A N 0.199 122.768 122.820 -0.419 0.000 1.896 185 A HA -0.306 4.019 4.320 0.008 0.000 0.220 185 A C 2.017 179.523 177.584 -0.131 0.000 1.206 185 A CA 2.207 54.143 52.037 -0.169 0.000 0.647 185 A CB -1.147 17.770 19.000 -0.138 0.000 0.828 185 A HN 0.828 nan 8.150 nan 0.000 0.455 186 K N -1.276 119.046 120.400 -0.130 0.000 2.026 186 K HA -0.139 4.186 4.320 0.008 0.000 0.208 186 K C 2.051 178.592 176.600 -0.099 0.000 1.048 186 K CA 1.879 58.110 56.287 -0.094 0.000 0.929 186 K CB -0.336 32.120 32.500 -0.073 0.000 0.713 186 K HN 0.551 nan 8.250 nan 0.000 0.439 187 T N 1.314 115.819 114.554 -0.082 0.000 2.833 187 T HA -0.115 4.240 4.350 0.008 0.000 0.269 187 T C 1.824 176.437 174.700 -0.145 0.000 1.054 187 T CA 1.366 63.416 62.100 -0.083 0.000 1.135 187 T CB -0.162 68.703 68.868 -0.005 0.000 0.869 187 T HN 0.190 nan 8.240 nan 0.000 0.466 188 I N 0.777 121.263 120.570 -0.140 0.000 2.233 188 I HA -0.110 4.065 4.170 0.008 0.000 0.243 188 I C 2.717 178.470 176.117 -0.606 0.000 1.093 188 I CA 1.295 62.442 61.300 -0.255 0.000 1.380 188 I CB -0.335 37.585 38.000 -0.133 0.000 1.067 188 I HN 0.222 nan 8.210 nan 0.000 0.413 189 E N 0.433 120.314 120.200 -0.531 0.000 2.058 189 E HA -0.238 4.117 4.350 0.008 0.000 0.194 189 E C 2.091 178.579 176.600 -0.188 0.000 0.997 189 E CA 1.043 57.134 56.400 -0.514 0.000 0.801 189 E CB 0.047 29.667 29.700 -0.133 0.000 0.746 189 E HN 0.364 nan 8.360 nan 0.000 0.450 190 Q N 0.433 120.156 119.800 -0.128 0.000 2.488 190 Q HA -0.012 4.333 4.340 0.008 0.000 0.211 190 Q C 0.341 176.315 176.000 -0.043 0.000 0.967 190 Q CA 0.341 56.117 55.803 -0.045 0.000 0.926 190 Q CB 0.017 28.726 28.738 -0.049 0.000 0.992 190 Q HN 0.159 nan 8.270 nan 0.000 0.506 191 S N 1.121 116.764 115.700 -0.095 0.000 2.498 191 S HA 0.100 4.575 4.470 0.008 0.000 0.281 191 S C -1.750 172.864 174.600 0.024 0.000 1.265 191 S CA -1.080 57.070 58.200 -0.083 0.000 1.071 191 S CB 0.901 63.999 63.200 -0.170 0.000 0.894 191 S HN -0.059 nan 8.310 nan 0.000 0.491 192 P HA -0.219 nan 4.420 nan 0.000 0.227 192 P C 1.054 178.393 177.300 0.066 0.000 1.106 192 P CA 1.664 64.780 63.100 0.026 0.000 0.998 192 P CB -0.163 31.536 31.700 -0.002 0.000 0.769 193 S N -2.848 112.899 115.700 0.078 0.000 2.614 193 S HA 0.126 4.601 4.470 0.008 0.000 0.230 193 S C 1.065 175.813 174.600 0.246 0.000 0.952 193 S CA -0.589 57.679 58.200 0.113 0.000 0.949 193 S CB -0.936 62.311 63.200 0.079 0.000 0.786 193 S HN 0.027 nan 8.310 nan 0.000 0.478 194 F N 2.940 122.939 119.950 0.082 0.000 2.192 194 F HA -0.077 4.455 4.527 0.008 0.000 0.301 194 F C 2.098 178.018 175.800 0.200 0.000 1.079 194 F CA 1.111 59.205 58.000 0.157 0.000 1.303 194 F CB -0.878 38.171 39.000 0.081 0.000 1.024 194 F HN 0.308 nan 8.300 nan 0.000 0.494 195 G N -0.132 108.704 108.800 0.061 0.000 2.450 195 G HA2 -0.303 3.662 3.960 0.008 0.000 0.220 195 G HA3 -0.303 3.662 3.960 0.008 0.000 0.220 195 G C 1.868 176.716 174.900 -0.088 0.000 1.130 195 G CA 0.741 45.802 45.100 -0.065 0.000 0.760 195 G HN 0.345 nan 8.290 nan 0.000 0.557 196 K N -0.669 119.695 120.400 -0.061 0.000 2.147 196 K HA -0.014 4.311 4.320 0.008 0.000 0.205 196 K C -0.082 176.326 176.600 -0.320 0.000 1.049 196 K CA 0.289 56.448 56.287 -0.213 0.000 0.936 196 K CB -0.131 32.177 32.500 -0.320 0.000 0.722 196 K HN 0.336 nan 8.250 nan 0.000 0.446 197 F N 1.229 121.130 119.950 -0.083 0.000 2.413 197 F HA 0.112 4.644 4.527 0.008 0.000 0.359 197 F C 1.097 176.798 175.800 -0.165 0.000 1.122 197 F CA -0.350 57.613 58.000 -0.061 0.000 1.160 197 F CB 0.770 39.825 39.000 0.092 0.000 1.146 197 F HN 0.021 nan 8.300 nan 0.000 0.514 198 E N 3.589 123.794 120.200 0.008 0.000 2.651 198 E HA 0.355 4.710 4.350 0.008 0.000 0.236 198 E C 0.652 177.242 176.600 -0.016 0.000 1.422 198 E CA 0.278 56.656 56.400 -0.037 0.000 1.534 198 E CB -1.517 28.161 29.700 -0.037 0.000 1.381 198 E HN 0.647 nan 8.360 nan 0.000 0.435 199 I N 0.453 121.013 120.570 -0.018 0.000 2.752 199 I HA 0.436 4.611 4.170 0.008 0.000 0.286 199 I C 0.714 176.814 176.117 -0.028 0.000 1.180 199 I CA 0.069 61.363 61.300 -0.011 0.000 1.404 199 I CB -1.230 36.779 38.000 0.015 0.000 1.389 199 I HN 0.618 nan 8.210 nan 0.000 0.549 200 D N 3.217 123.611 120.400 -0.009 0.000 2.412 200 D HA 0.293 4.938 4.640 0.008 0.000 0.257 200 D C 1.321 177.628 176.300 0.012 0.000 1.217 200 D CA 0.437 54.433 54.000 -0.006 0.000 0.897 200 D CB 0.541 41.338 40.800 -0.004 0.000 1.132 200 D HN 1.114 nan 8.370 nan 0.000 0.493 201 T N 1.014 115.577 114.554 0.015 0.000 3.320 201 T HA -0.098 4.257 4.350 0.008 0.000 0.262 201 T C 0.692 175.411 174.700 0.031 0.000 1.187 201 T CA 0.529 62.652 62.100 0.039 0.000 1.038 201 T CB -0.870 68.022 68.868 0.040 0.000 0.939 201 T HN 0.500 nan 8.240 nan 0.000 0.550 202 D N 2.326 122.738 120.400 0.019 0.000 2.501 202 D HA 0.330 4.975 4.640 0.008 0.000 0.268 202 D C 0.433 176.743 176.300 0.017 0.000 1.361 202 D CA 0.972 54.980 54.000 0.013 0.000 1.258 202 D CB -1.122 39.681 40.800 0.005 0.000 1.136 202 D HN 0.743 nan 8.370 nan 0.000 0.528 203 A N 2.549 125.382 122.820 0.021 0.000 2.507 203 A HA -0.106 4.219 4.320 0.008 0.000 0.684 203 A C 0.922 178.523 177.584 0.028 0.000 0.218 203 A CA 0.447 52.497 52.037 0.023 0.000 0.164 203 A CB -1.948 17.062 19.000 0.016 0.000 3.954 203 A HN 1.360 nan 8.150 nan 0.000 0.547 204 N N -0.267 118.452 118.700 0.032 0.000 1.926 204 N HA 0.231 4.976 4.740 0.008 0.000 0.270 204 N C 1.342 176.875 175.510 0.038 0.000 1.332 204 N CA 2.012 55.085 53.050 0.039 0.000 1.065 204 N CB -0.993 37.518 38.487 0.040 0.000 1.465 204 N HN 2.207 nan 8.380 nan 0.000 0.472 205 V N -0.977 118.965 119.914 0.047 0.000 3.085 205 V HA 0.159 4.284 4.120 0.008 0.000 0.245 205 V C -0.778 175.339 176.094 0.039 0.000 1.114 205 V CA 0.571 62.894 62.300 0.038 0.000 1.108 205 V CB -0.021 31.831 31.823 0.049 0.000 0.798 205 V HN 0.538 nan 8.190 nan 0.000 0.471 206 P HA -0.012 nan 4.420 nan 0.000 0.221 206 P C 1.761 179.110 177.300 0.081 0.000 1.155 206 P CA 1.167 64.278 63.100 0.019 0.000 0.812 206 P CB -0.074 31.596 31.700 -0.050 0.000 0.801 207 R N 0.854 121.408 120.500 0.090 0.000 2.115 207 R HA -0.204 4.141 4.340 0.008 0.000 0.239 207 R C 1.438 177.862 176.300 0.206 0.000 1.133 207 R CA 2.374 58.567 56.100 0.156 0.000 0.935 207 R CB -0.946 29.420 30.300 0.110 0.000 0.853 207 R HN 0.043 nan 8.270 nan 0.000 0.433 208 D N 0.776 121.245 120.400 0.114 0.000 2.092 208 D HA -0.208 4.437 4.640 0.008 0.000 0.193 208 D C 1.949 178.314 176.300 0.108 0.000 0.994 208 D CA 1.252 55.300 54.000 0.080 0.000 0.828 208 D CB -0.503 40.297 40.800 -0.001 0.000 0.963 208 D HN 0.223 nan 8.370 nan 0.000 0.450 209 L N -0.039 121.233 121.223 0.082 0.000 2.081 209 L HA -0.189 4.156 4.340 0.008 0.000 0.212 209 L C 2.130 179.177 176.870 0.296 0.000 1.080 209 L CA 1.403 56.319 54.840 0.127 0.000 0.754 209 L CB -0.482 41.576 42.059 -0.001 0.000 0.893 209 L HN 0.008 nan 8.230 nan 0.000 0.433 210 F N 0.572 120.612 119.950 0.149 0.000 2.060 210 F HA -0.177 4.355 4.527 0.008 0.000 0.295 210 F C 2.339 178.223 175.800 0.140 0.000 1.120 210 F CA 1.897 59.993 58.000 0.159 0.000 1.205 210 F CB -0.597 38.474 39.000 0.117 0.000 0.986 210 F HN 0.133 nan 8.300 nan 0.000 0.470 211 E N -1.476 118.668 120.200 -0.093 0.000 2.333 211 E HA -0.282 4.073 4.350 0.008 0.000 0.200 211 E C 1.298 177.843 176.600 -0.092 0.000 1.010 211 E CA 1.444 57.715 56.400 -0.216 0.000 0.841 211 E CB -0.349 29.370 29.700 0.032 0.000 0.757 211 E HN 0.726 nan 8.360 nan 0.000 0.508 212 Y N -0.958 119.270 120.300 -0.120 0.000 2.426 212 Y HA 0.117 4.672 4.550 0.009 0.000 0.249 212 Y C 1.824 177.708 175.900 -0.026 0.000 1.103 212 Y CA 0.394 58.480 58.100 -0.023 0.000 1.256 212 Y CB 0.657 39.137 38.460 0.033 0.000 1.208 212 Y HN -0.156 nan 8.280 nan 0.000 0.519 213 T N 1.124 115.696 114.554 0.029 0.000 3.054 213 T HA -0.044 4.311 4.350 0.008 0.000 0.259 213 T C 1.571 176.135 174.700 -0.227 0.000 1.092 213 T CA 1.009 63.070 62.100 -0.066 0.000 1.121 213 T CB -0.095 68.840 68.868 0.111 0.000 0.912 213 T HN 0.269 nan 8.240 nan 0.000 0.489 214 L N 1.615 122.632 121.223 -0.344 0.000 2.072 214 L HA 0.227 4.572 4.340 0.008 0.000 0.205 214 L C 2.539 179.217 176.870 -0.320 0.000 1.079 214 L CA 1.533 56.142 54.840 -0.385 0.000 0.752 214 L CB -0.861 40.856 42.059 -0.571 0.000 0.906 214 L HN 0.195 nan 8.230 nan 0.000 0.436 215 A N -0.586 122.039 122.820 -0.325 0.000 1.873 215 A HA -0.208 4.117 4.320 0.008 0.000 0.215 215 A C 2.164 179.533 177.584 -0.358 0.000 1.186 215 A CA 1.937 53.736 52.037 -0.398 0.000 0.616 215 A CB -0.930 17.780 19.000 -0.483 0.000 0.823 215 A HN 0.631 nan 8.150 nan 0.000 0.442 216 N N -0.900 117.626 118.700 -0.290 0.000 2.058 216 N HA -0.180 4.565 4.740 0.008 0.000 0.191 216 N C 2.032 177.413 175.510 -0.215 0.000 1.037 216 N CA 1.258 54.176 53.050 -0.220 0.000 0.848 216 N CB -0.132 38.164 38.487 -0.318 0.000 1.021 216 N HN 0.364 nan 8.380 nan 0.000 0.422 217 Q N 0.758 120.413 119.800 -0.241 0.000 2.045 217 Q HA -0.165 4.179 4.340 0.008 0.000 0.206 217 Q C 2.103 177.947 176.000 -0.260 0.000 0.991 217 Q CA 1.297 56.949 55.803 -0.251 0.000 0.851 217 Q CB -0.462 28.115 28.738 -0.269 0.000 0.911 217 Q HN 0.500 nan 8.270 nan 0.000 0.418 218 M N -0.062 119.387 119.600 -0.251 0.000 2.082 218 M HA -0.225 4.260 4.480 0.008 0.000 0.258 218 M C 2.272 178.438 176.300 -0.224 0.000 1.069 218 M CA 1.251 56.411 55.300 -0.233 0.000 1.102 218 M CB -0.438 32.023 32.600 -0.231 0.000 1.336 218 M HN 0.254 nan 8.290 nan 0.000 0.404 219 L N -0.205 120.885 121.223 -0.221 0.000 1.955 219 L HA -0.268 4.077 4.340 0.008 0.000 0.213 219 L C 2.301 179.071 176.870 -0.167 0.000 1.072 219 L CA 2.048 56.784 54.840 -0.173 0.000 0.755 219 L CB -0.697 41.296 42.059 -0.110 0.000 0.888 219 L HN 0.305 nan 8.230 nan 0.000 0.432 220 T N 0.220 114.667 114.554 -0.178 0.000 2.649 220 T HA -0.342 4.013 4.350 0.008 0.000 0.268 220 T C 1.834 176.361 174.700 -0.289 0.000 1.036 220 T CA 1.695 63.677 62.100 -0.197 0.000 1.157 220 T CB -0.737 68.009 68.868 -0.204 0.000 0.861 220 T HN 0.603 nan 8.240 nan 0.000 0.445 221 A N 1.379 123.946 122.820 -0.421 0.000 1.865 221 A HA -0.133 4.192 4.320 0.008 0.000 0.217 221 A C 2.422 179.856 177.584 -0.251 0.000 1.191 221 A CA 2.065 53.733 52.037 -0.614 0.000 0.623 221 A CB -0.823 17.843 19.000 -0.557 0.000 0.826 221 A HN 0.495 nan 8.150 nan 0.000 0.444 222 M N -0.724 118.784 119.600 -0.153 0.000 2.108 222 M HA -0.182 4.303 4.480 0.008 0.000 0.261 222 M C 2.552 178.843 176.300 -0.015 0.000 1.066 222 M CA 1.484 56.749 55.300 -0.057 0.000 1.107 222 M CB -0.459 32.091 32.600 -0.084 0.000 1.356 222 M HN 0.517 nan 8.290 nan 0.000 0.406 223 A N -0.021 122.765 122.820 -0.057 0.000 1.883 223 A HA -0.218 4.107 4.320 0.008 0.000 0.217 223 A C 2.015 179.630 177.584 0.052 0.000 1.186 223 A CA 1.601 53.628 52.037 -0.016 0.000 0.624 223 A CB -0.719 18.255 19.000 -0.043 0.000 0.822 223 A HN 0.571 nan 8.150 nan 0.000 0.444 224 Q N -0.974 118.835 119.800 0.015 0.000 2.119 224 Q HA -0.088 4.257 4.340 0.008 0.000 0.201 224 Q C 2.249 178.335 176.000 0.142 0.000 0.972 224 Q CA 1.126 56.975 55.803 0.078 0.000 0.847 224 Q CB -0.376 28.404 28.738 0.071 0.000 0.903 224 Q HN 0.691 nan 8.270 nan 0.000 0.433 225 G N 0.148 109.039 108.800 0.151 0.000 2.404 225 G HA2 -0.300 3.665 3.960 0.008 0.000 0.215 225 G HA3 -0.300 3.665 3.960 0.008 0.000 0.215 225 G C 1.228 176.188 174.900 0.100 0.000 1.174 225 G CA 0.675 45.868 45.100 0.156 0.000 0.780 225 G HN 0.355 nan 8.290 nan 0.000 0.537 226 Y N 1.877 122.172 120.300 -0.009 0.000 2.145 226 Y HA 0.017 4.573 4.550 0.009 0.000 0.286 226 Y C 2.891 178.772 175.900 -0.032 0.000 1.145 226 Y CA 1.671 59.756 58.100 -0.025 0.000 1.148 226 Y CB -0.231 38.217 38.460 -0.021 0.000 0.981 226 Y HN 0.233 nan 8.280 nan 0.000 0.507 227 A N -0.184 122.726 122.820 0.150 0.000 2.119 227 A HA 0.069 4.394 4.320 0.008 0.000 0.217 227 A C 2.190 179.760 177.584 -0.023 0.000 1.153 227 A CA 1.252 53.320 52.037 0.051 0.000 0.692 227 A CB -1.117 17.946 19.000 0.104 0.000 0.799 227 A HN 0.575 nan 8.150 nan 0.000 0.458 228 A N -0.385 122.418 122.820 -0.028 0.000 1.975 228 A HA 0.015 4.340 4.320 0.008 0.000 0.215 228 A C 1.944 179.391 177.584 -0.228 0.000 1.170 228 A CA 1.290 53.285 52.037 -0.070 0.000 0.656 228 A CB -0.277 18.715 19.000 -0.013 0.000 0.821 228 A HN 0.621 nan 8.150 nan 0.000 0.449 229 E N -0.010 120.030 120.200 -0.267 0.000 2.046 229 E HA -0.140 4.215 4.350 0.008 0.000 0.190 229 E C 1.705 178.123 176.600 -0.304 0.000 0.982 229 E CA 1.061 57.256 56.400 -0.342 0.000 0.800 229 E CB -0.127 29.390 29.700 -0.305 0.000 0.756 229 E HN 0.385 nan 8.360 nan 0.000 0.449 230 I N 1.311 121.680 120.570 -0.335 0.000 2.194 230 I HA -0.254 3.921 4.170 0.008 0.000 0.246 230 I C 2.536 178.553 176.117 -0.168 0.000 1.093 230 I CA 1.115 62.245 61.300 -0.283 0.000 1.355 230 I CB -1.473 36.338 38.000 -0.316 0.000 1.046 230 I HN 0.135 nan 8.210 nan 0.000 0.413 231 S N 0.348 115.968 115.700 -0.133 0.000 2.359 231 S HA -0.182 4.293 4.470 0.008 0.000 0.224 231 S C 2.204 176.758 174.600 -0.078 0.000 1.035 231 S CA 1.556 59.710 58.200 -0.076 0.000 1.018 231 S CB -0.235 62.945 63.200 -0.035 0.000 0.876 231 S HN 0.556 nan 8.310 nan 0.000 0.448 232 A N 1.507 124.249 122.820 -0.130 0.000 1.865 232 A HA -0.170 4.155 4.320 0.008 0.000 0.217 232 A C 2.050 179.569 177.584 -0.108 0.000 1.191 232 A CA 2.030 53.989 52.037 -0.130 0.000 0.623 232 A CB -0.764 18.074 19.000 -0.271 0.000 0.826 232 A HN 0.539 nan 8.150 nan 0.000 0.444 233 R N -0.558 119.861 120.500 -0.135 0.000 2.096 233 R HA -0.200 4.145 4.340 0.008 0.000 0.240 233 R C 2.477 178.736 176.300 -0.068 0.000 1.139 233 R CA 1.928 57.968 56.100 -0.101 0.000 0.952 233 R CB -0.369 29.861 30.300 -0.116 0.000 0.854 233 R HN 0.536 nan 8.270 nan 0.000 0.436 234 R N 0.224 120.683 120.500 -0.068 0.000 2.094 234 R HA -0.209 4.136 4.340 0.008 0.000 0.239 234 R C 1.946 178.229 176.300 -0.029 0.000 1.137 234 R CA 2.430 58.504 56.100 -0.044 0.000 0.943 234 R CB -0.547 29.729 30.300 -0.041 0.000 0.850 234 R HN 0.354 nan 8.270 nan 0.000 0.433 235 N N -0.586 118.099 118.700 -0.026 0.000 2.120 235 N HA -0.133 4.612 4.740 0.008 0.000 0.188 235 N C 1.632 177.137 175.510 -0.009 0.000 1.024 235 N CA 1.571 54.615 53.050 -0.010 0.000 0.852 235 N CB -0.086 38.402 38.487 0.002 0.000 1.003 235 N HN 0.355 nan 8.380 nan 0.000 0.424 236 A N 0.650 123.460 122.820 -0.017 0.000 1.835 236 A HA -0.154 4.171 4.320 0.008 0.000 0.215 236 A C 2.054 179.631 177.584 -0.011 0.000 1.199 236 A CA 1.370 53.400 52.037 -0.013 0.000 0.615 236 A CB -0.597 18.390 19.000 -0.022 0.000 0.838 236 A HN 0.213 nan 8.150 nan 0.000 0.444 237 M N -0.049 119.540 119.600 -0.018 0.000 2.143 237 M HA -0.211 4.274 4.480 0.008 0.000 0.258 237 M C 1.670 177.965 176.300 -0.009 0.000 1.071 237 M CA 2.085 57.377 55.300 -0.014 0.000 1.088 237 M CB -1.630 30.958 32.600 -0.019 0.000 1.360 237 M HN 0.674 nan 8.290 nan 0.000 0.404 238 D N 0.227 120.622 120.400 -0.009 0.000 2.104 238 D HA -0.177 4.468 4.640 0.008 0.000 0.194 238 D C 1.685 177.985 176.300 -0.001 0.000 0.994 238 D CA 1.441 55.438 54.000 -0.005 0.000 0.830 238 D CB -0.015 40.782 40.800 -0.005 0.000 0.959 238 D HN 0.263 nan 8.370 nan 0.000 0.452 239 N N -0.122 118.578 118.700 0.000 0.000 2.188 239 N HA -0.091 4.654 4.740 0.008 0.000 0.184 239 N C 1.744 177.257 175.510 0.005 0.000 1.018 239 N CA 1.114 54.167 53.050 0.004 0.000 0.858 239 N CB -0.454 38.036 38.487 0.006 0.000 0.989 239 N HN 0.308 nan 8.380 nan 0.000 0.426 240 A N 0.698 123.520 122.820 0.003 0.000 1.892 240 A HA -0.166 4.159 4.320 0.008 0.000 0.218 240 A C 2.543 180.130 177.584 0.005 0.000 1.188 240 A CA 2.012 54.051 52.037 0.004 0.000 0.631 240 A CB -0.933 18.067 19.000 0.000 0.000 0.822 240 A HN 0.271 nan 8.150 nan 0.000 0.447 241 S N -0.803 114.898 115.700 0.002 0.000 2.383 241 S HA -0.179 4.296 4.470 0.008 0.000 0.229 241 S C 2.006 176.610 174.600 0.007 0.000 1.030 241 S CA 1.807 60.009 58.200 0.003 0.000 1.002 241 S CB -0.241 62.959 63.200 -0.000 0.000 0.829 241 S HN 0.711 nan 8.310 nan 0.000 0.467 242 K N 1.305 121.709 120.400 0.007 0.000 2.057 242 K HA -0.064 4.261 4.320 0.008 0.000 0.206 242 K C 1.746 178.355 176.600 0.014 0.000 1.050 242 K CA 1.407 57.700 56.287 0.009 0.000 0.935 242 K CB -0.085 32.420 32.500 0.008 0.000 0.715 242 K HN 0.154 nan 8.250 nan 0.000 0.439 243 N N 0.781 119.490 118.700 0.016 0.000 2.109 243 N HA -0.101 4.644 4.740 0.008 0.000 0.188 243 N C 1.763 177.292 175.510 0.032 0.000 1.034 243 N CA 1.551 54.614 53.050 0.022 0.000 0.846 243 N CB -0.591 37.909 38.487 0.021 0.000 1.010 243 N HN 0.322 nan 8.380 nan 0.000 0.425 244 A N 0.705 123.541 122.820 0.028 0.000 2.024 244 A HA -0.016 4.309 4.320 0.008 0.000 0.220 244 A C 2.315 179.920 177.584 0.034 0.000 1.164 244 A CA 1.900 53.956 52.037 0.032 0.000 0.643 244 A CB -1.153 17.856 19.000 0.015 0.000 0.806 244 A HN 0.374 nan 8.150 nan 0.000 0.451 245 G N -0.221 108.594 108.800 0.025 0.000 2.459 245 G HA2 -0.262 3.703 3.960 0.008 0.000 0.217 245 G HA3 -0.262 3.703 3.960 0.008 0.000 0.217 245 G C 1.206 176.125 174.900 0.032 0.000 1.183 245 G CA 1.187 46.301 45.100 0.024 0.000 0.776 245 G HN 0.458 nan 8.290 nan 0.000 0.552 246 D N -0.238 120.181 120.400 0.032 0.000 2.183 246 D HA -0.002 4.643 4.640 0.008 0.000 0.203 246 D C 2.399 178.728 176.300 0.048 0.000 0.969 246 D CA 0.395 54.414 54.000 0.031 0.000 0.842 246 D CB -0.147 40.666 40.800 0.021 0.000 0.957 246 D HN 0.265 nan 8.370 nan 0.000 0.484 247 M N 0.075 119.721 119.600 0.077 0.000 2.077 247 M HA -0.135 4.350 4.480 0.008 0.000 0.261 247 M C 2.169 178.601 176.300 0.220 0.000 1.070 247 M CA 1.022 56.412 55.300 0.150 0.000 1.125 247 M CB -0.080 32.634 32.600 0.190 0.000 1.339 247 M HN -0.067 nan 8.290 nan 0.000 0.409 248 I N 0.913 121.575 120.570 0.154 0.000 2.147 248 I HA -0.447 3.728 4.170 0.008 0.000 0.245 248 I C 1.872 178.059 176.117 0.117 0.000 1.059 248 I CA 1.740 63.115 61.300 0.124 0.000 1.320 248 I CB -0.540 37.493 38.000 0.054 0.000 1.021 248 I HN 0.403 nan 8.210 nan 0.000 0.415 249 N N 0.251 118.997 118.700 0.076 0.000 2.104 249 N HA -0.170 4.575 4.740 0.008 0.000 0.190 249 N C 1.863 177.400 175.510 0.044 0.000 1.024 249 N CA 1.328 54.409 53.050 0.051 0.000 0.853 249 N CB -0.171 38.334 38.487 0.030 0.000 1.008 249 N HN 0.266 nan 8.380 nan 0.000 0.424 250 R N -0.702 119.811 120.500 0.022 0.000 2.064 250 R HA -0.070 4.275 4.340 0.008 0.000 0.228 250 R C 2.033 178.293 176.300 -0.067 0.000 1.144 250 R CA 1.399 57.459 56.100 -0.067 0.000 0.932 250 R CB -0.619 29.579 30.300 -0.171 0.000 0.833 250 R HN 0.353 nan 8.270 nan 0.000 0.429 251 Y N 0.811 121.130 120.300 0.032 0.000 2.241 251 Y HA -0.249 4.305 4.550 0.007 0.000 0.286 251 Y C 2.750 178.699 175.900 0.082 0.000 1.166 251 Y CA 1.391 59.521 58.100 0.050 0.000 1.203 251 Y CB -0.177 38.303 38.460 0.034 0.000 0.977 251 Y HN 0.090 nan 8.280 nan 0.000 0.529 252 S N 0.199 116.019 115.700 0.200 0.000 2.359 252 S HA -0.201 4.274 4.470 0.008 0.000 0.224 252 S C 2.015 176.712 174.600 0.162 0.000 1.035 252 S CA 1.554 59.851 58.200 0.161 0.000 1.018 252 S CB -0.482 62.776 63.200 0.097 0.000 0.876 252 S HN 0.371 nan 8.310 nan 0.000 0.448 253 I N 0.910 121.537 120.570 0.094 0.000 2.179 253 I HA -0.190 3.985 4.170 0.008 0.000 0.242 253 I C 2.342 178.493 176.117 0.057 0.000 1.088 253 I CA 1.085 62.420 61.300 0.058 0.000 1.357 253 I CB -0.404 37.607 38.000 0.017 0.000 1.051 253 I HN 0.237 nan 8.210 nan 0.000 0.409 254 L N -0.127 121.127 121.223 0.052 0.000 2.079 254 L HA -0.294 4.051 4.340 0.008 0.000 0.210 254 L C 2.693 179.621 176.870 0.096 0.000 1.081 254 L CA 1.566 56.436 54.840 0.049 0.000 0.752 254 L CB -0.487 41.589 42.059 0.029 0.000 0.896 254 L HN 0.207 nan 8.230 nan 0.000 0.433 255 Y N 0.675 121.012 120.300 0.062 0.000 2.097 255 Y HA -0.335 4.220 4.550 0.008 0.000 0.282 255 Y C 2.486 178.406 175.900 0.033 0.000 1.152 255 Y CA 2.142 60.276 58.100 0.057 0.000 1.136 255 Y CB -0.378 38.118 38.460 0.061 0.000 0.975 255 Y HN 0.285 nan 8.280 nan 0.000 0.498 256 N N 0.372 119.063 118.700 -0.015 0.000 2.149 256 N HA -0.172 4.573 4.740 0.008 0.000 0.188 256 N C 1.985 177.417 175.510 -0.129 0.000 1.019 256 N CA 1.472 54.466 53.050 -0.093 0.000 0.857 256 N CB -0.389 38.118 38.487 0.034 0.000 0.997 256 N HN 0.437 nan 8.380 nan 0.000 0.426 257 R N 0.177 120.631 120.500 -0.078 0.000 2.082 257 R HA -0.079 4.266 4.340 0.008 0.000 0.234 257 R C 2.128 178.362 176.300 -0.109 0.000 1.136 257 R CA 1.897 57.955 56.100 -0.071 0.000 0.935 257 R CB -0.644 29.631 30.300 -0.040 0.000 0.842 257 R HN 0.272 nan 8.270 nan 0.000 0.430 258 T N 0.639 115.110 114.554 -0.138 0.000 2.622 258 T HA -0.211 4.144 4.350 0.008 0.000 0.266 258 T C 1.743 176.323 174.700 -0.201 0.000 1.047 258 T CA 1.419 63.434 62.100 -0.142 0.000 1.159 258 T CB -0.353 68.444 68.868 -0.118 0.000 0.863 258 T HN 0.326 nan 8.240 nan 0.000 0.422 259 R N 1.026 121.300 120.500 -0.377 0.000 2.179 259 R HA -0.276 4.069 4.340 0.008 0.000 0.238 259 R C 2.520 178.720 176.300 -0.167 0.000 1.119 259 R CA 2.320 58.220 56.100 -0.334 0.000 0.915 259 R CB -0.504 29.512 30.300 -0.472 0.000 0.870 259 R HN 0.499 nan 8.270 nan 0.000 0.432 260 Q N -0.707 119.009 119.800 -0.140 0.000 2.047 260 Q HA -0.271 4.074 4.340 0.008 0.000 0.211 260 Q C 2.170 178.133 176.000 -0.063 0.000 1.005 260 Q CA 2.378 58.133 55.803 -0.080 0.000 0.866 260 Q CB -0.322 28.378 28.738 -0.064 0.000 0.938 260 Q HN 0.599 nan 8.270 nan 0.000 0.414 261 A N 0.211 122.993 122.820 -0.064 0.000 1.877 261 A HA -0.143 4.182 4.320 0.008 0.000 0.216 261 A C 2.353 179.912 177.584 -0.042 0.000 1.186 261 A CA 1.451 53.461 52.037 -0.046 0.000 0.620 261 A CB -0.855 18.121 19.000 -0.041 0.000 0.822 261 A HN 0.242 nan 8.150 nan 0.000 0.443 262 V N 0.342 120.224 119.914 -0.054 0.000 2.277 262 V HA -0.364 3.761 4.120 0.008 0.000 0.253 262 V C 2.429 178.503 176.094 -0.033 0.000 1.067 262 V CA 2.429 64.703 62.300 -0.043 0.000 1.047 262 V CB -0.672 31.118 31.823 -0.056 0.000 0.649 262 V HN 0.607 nan 8.190 nan 0.000 0.447 263 I N -0.340 120.207 120.570 -0.038 0.000 2.226 263 I HA -0.236 3.939 4.170 0.008 0.000 0.245 263 I C 2.427 178.532 176.117 -0.021 0.000 1.100 263 I CA 2.055 63.339 61.300 -0.027 0.000 1.374 263 I CB -0.549 37.435 38.000 -0.028 0.000 1.057 263 I HN 0.411 nan 8.210 nan 0.000 0.413 264 T N 0.266 114.806 114.554 -0.023 0.000 2.809 264 T HA -0.052 4.303 4.350 0.008 0.000 0.260 264 T C 1.664 176.355 174.700 -0.015 0.000 1.039 264 T CA 1.050 63.139 62.100 -0.018 0.000 1.141 264 T CB -0.374 68.483 68.868 -0.018 0.000 0.869 264 T HN 0.283 nan 8.240 nan 0.000 0.437 265 N N 1.786 120.476 118.700 -0.016 0.000 2.166 265 N HA -0.099 4.646 4.740 0.008 0.000 0.186 265 N C 1.806 177.310 175.510 -0.011 0.000 1.019 265 N CA 1.011 54.054 53.050 -0.013 0.000 0.856 265 N CB -0.314 38.164 38.487 -0.014 0.000 0.993 265 N HN 0.564 nan 8.380 nan 0.000 0.426 266 E N 0.163 120.356 120.200 -0.012 0.000 2.110 266 E HA -0.122 4.233 4.350 0.008 0.000 0.193 266 E C 1.703 178.299 176.600 -0.007 0.000 0.988 266 E CA 0.460 56.855 56.400 -0.009 0.000 0.804 266 E CB -0.013 29.681 29.700 -0.009 0.000 0.745 266 E HN 0.110 nan 8.360 nan 0.000 0.458 267 L N 0.475 121.693 121.223 -0.008 0.000 2.068 267 L HA -0.094 4.251 4.340 0.008 0.000 0.204 267 L C 2.217 179.084 176.870 -0.006 0.000 1.076 267 L CA 1.211 56.047 54.840 -0.007 0.000 0.753 267 L CB -0.571 41.483 42.059 -0.008 0.000 0.910 267 L HN -0.064 nan 8.230 nan 0.000 0.439 268 V N 0.055 119.965 119.914 -0.007 0.000 2.252 268 V HA -0.345 3.780 4.120 0.008 0.000 0.249 268 V C 2.380 178.471 176.094 -0.005 0.000 1.056 268 V CA 2.075 64.372 62.300 -0.006 0.000 1.022 268 V CB -0.712 31.107 31.823 -0.006 0.000 0.641 268 V HN 0.435 nan 8.190 nan 0.000 0.445 269 D N -0.318 120.080 120.400 -0.005 0.000 2.191 269 D HA -0.204 4.441 4.640 0.008 0.000 0.195 269 D C 1.923 178.221 176.300 -0.003 0.000 1.003 269 D CA 1.675 55.673 54.000 -0.004 0.000 0.867 269 D CB -0.144 40.654 40.800 -0.003 0.000 0.926 269 D HN 0.481 nan 8.370 nan 0.000 0.450 270 I N 0.061 120.629 120.570 -0.003 0.000 2.235 270 I HA -0.210 3.965 4.170 0.008 0.000 0.241 270 I C 2.113 178.229 176.117 -0.002 0.000 1.085 270 I CA 0.181 61.480 61.300 -0.002 0.000 1.378 270 I CB -0.016 37.983 38.000 -0.002 0.000 1.076 270 I HN -0.046 nan 8.210 nan 0.000 0.415 271 I N 0.941 121.509 120.570 -0.003 0.000 2.151 271 I HA -0.331 3.844 4.170 0.008 0.000 0.243 271 I C 2.889 179.005 176.117 -0.002 0.000 1.080 271 I CA 2.380 63.678 61.300 -0.003 0.000 1.339 271 I CB -1.999 35.999 38.000 -0.003 0.000 1.039 271 I HN 0.389 nan 8.210 nan 0.000 0.409 272 T N -0.034 114.518 114.554 -0.003 0.000 2.737 272 T HA -0.090 4.265 4.350 0.008 0.000 0.265 272 T C 2.139 176.838 174.700 -0.002 0.000 1.038 272 T CA 1.628 63.727 62.100 -0.002 0.000 1.144 272 T CB -1.042 67.825 68.868 -0.003 0.000 0.866 272 T HN 0.356 nan 8.240 nan 0.000 0.434 273 G N 0.847 109.646 108.800 -0.002 0.000 2.469 273 G HA2 -0.043 3.922 3.960 0.008 0.000 0.220 273 G HA3 -0.043 3.922 3.960 0.008 0.000 0.220 273 G C 1.903 176.802 174.900 -0.001 0.000 1.136 273 G CA 1.107 46.206 45.100 -0.001 0.000 0.759 273 G HN 0.821 nan 8.290 nan 0.000 0.562 274 A N 0.236 123.055 122.820 -0.001 0.000 1.930 274 A HA 0.198 4.523 4.320 0.008 0.000 0.215 274 A C 2.667 180.250 177.584 -0.001 0.000 1.176 274 A CA 1.838 53.874 52.037 -0.001 0.000 0.632 274 A CB -0.405 18.594 19.000 -0.001 0.000 0.819 274 A HN 0.275 nan 8.150 nan 0.000 0.445 275 S N 0.870 116.569 115.700 -0.001 0.000 2.382 275 S HA -0.064 4.411 4.470 0.008 0.000 0.228 275 S C 1.051 175.650 174.600 -0.001 0.000 1.027 275 S CA 0.950 59.150 58.200 -0.001 0.000 0.991 275 S CB -0.317 62.883 63.200 -0.002 0.000 0.823 275 S HN 0.596 nan 8.310 nan 0.000 0.469 276 S N 1.643 117.343 115.700 -0.001 0.000 2.481 276 S HA 0.561 5.036 4.470 0.008 0.000 0.282 276 S C 0.014 174.613 174.600 -0.001 0.000 1.243 276 S CA 0.044 58.244 58.200 -0.001 0.000 1.078 276 S CB 0.234 63.433 63.200 -0.001 0.000 0.916 276 S HN 0.616 nan 8.310 nan 0.000 0.495 277 L N 0.000 121.223 121.223 -0.001 0.000 2.949 277 L HA 0.000 4.345 4.340 0.008 0.000 0.249 277 L CA 0.000 nan 54.840 nan 0.000 0.813 277 L CB 0.000 nan 42.059 nan 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502