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 1esi_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPTIAAVGGY AMNNGTGTTL YTKAADTRRS TGSTTKIMTA KVVLAQSNLN DATA SEQUENCE LDAKVTIQKA YSDYVVANNA SQAHLIVGDK VTVRQLLYGL MLPSGCDAAY DATA SEQUENCE ALADKYGSGS TRAARVKSFI GKMNTAATNL GLHNTHFDSF DGIGNGANYS DATA SEQUENCE TPRDLTKIAS SAMKNSTFRT VVKTKAYTAK TVTKTGSIRT MDTWKNTNGL DATA SEQUENCE LSSYSGAIGV KTGSGPEAKY CLVFAATRGG KTVIGTVLAS TSIPALESDA DATA SEQUENCE TKIMNYGFAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.394 176.600 -0.343 0.000 0.988 3 K CA 0.000 56.009 56.287 -0.464 0.000 0.838 3 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 4 P HA 0.193 nan 4.420 nan 0.000 0.274 4 P C -0.759 176.505 177.300 -0.059 0.000 1.237 4 P CA -0.172 62.793 63.100 -0.226 0.000 0.793 4 P CB 0.819 32.348 31.700 -0.285 0.000 0.977 5 T N 2.166 116.692 114.554 -0.047 0.000 2.767 5 T HA 0.562 4.910 4.350 -0.003 0.000 0.284 5 T C 0.382 175.077 174.700 -0.008 0.000 0.973 5 T CA -0.402 61.700 62.100 0.003 0.000 0.996 5 T CB 0.066 68.932 68.868 -0.004 0.000 0.927 5 T HN 0.389 nan 8.240 nan 0.000 0.456 6 I N -0.015 120.572 120.570 0.028 0.000 2.846 6 I HA 0.839 5.008 4.170 -0.003 0.000 0.307 6 I C 0.945 177.082 176.117 0.033 0.000 1.053 6 I CA -1.280 60.025 61.300 0.008 0.000 1.050 6 I CB 1.718 39.714 38.000 -0.005 0.000 1.239 6 I HN 0.573 nan 8.210 nan 0.000 0.439 7 A N 3.261 126.096 122.820 0.026 0.000 1.970 7 A HA 0.452 4.770 4.320 -0.003 0.000 0.216 7 A C 1.506 179.121 177.584 0.052 0.000 1.170 7 A CA 0.826 52.885 52.037 0.036 0.000 0.645 7 A CB -0.697 18.323 19.000 0.034 0.000 0.816 7 A HN 1.000 nan 8.150 nan 0.000 0.447 8 A N -0.012 122.847 122.820 0.064 0.000 2.520 8 A HA 0.325 4.643 4.320 -0.003 0.000 0.235 8 A C 1.445 179.080 177.584 0.084 0.000 1.065 8 A CA 0.387 52.474 52.037 0.082 0.000 0.764 8 A CB 0.088 19.150 19.000 0.104 0.000 1.002 8 A HN 1.291 nan 8.150 nan 0.000 0.502 9 V N 0.839 120.798 119.914 0.074 0.000 2.871 9 V HA 0.385 4.503 4.120 -0.003 0.000 0.256 9 V C 0.907 177.048 176.094 0.077 0.000 1.082 9 V CA 1.152 63.489 62.300 0.062 0.000 1.105 9 V CB -1.105 30.743 31.823 0.042 0.000 0.713 9 V HN 1.270 nan 8.190 nan 0.000 0.473 10 G N -1.227 107.634 108.800 0.101 0.000 2.662 10 G HA2 0.698 4.656 3.960 -0.003 0.000 0.302 10 G HA3 0.698 4.656 3.960 -0.003 0.000 0.302 10 G C -0.638 174.372 174.900 0.183 0.000 1.389 10 G CA -0.209 44.964 45.100 0.121 0.000 0.998 10 G HN 0.843 nan 8.290 nan 0.000 0.502 11 G N -0.761 108.187 108.800 0.247 0.000 2.718 11 G HA2 0.682 4.641 3.960 -0.003 0.000 0.295 11 G HA3 0.682 4.641 3.960 -0.003 0.000 0.295 11 G C -2.297 172.874 174.900 0.452 0.000 1.421 11 G CA -0.730 44.589 45.100 0.365 0.000 0.902 11 G HN 1.089 nan 8.290 nan 0.000 0.501 12 Y N -0.103 120.377 120.300 0.300 0.000 2.565 12 Y HA 0.663 5.211 4.550 -0.003 0.000 0.330 12 Y C -1.048 174.968 175.900 0.194 0.000 1.150 12 Y CA -0.211 58.027 58.100 0.230 0.000 1.055 12 Y CB 1.772 40.284 38.460 0.088 0.000 1.337 12 Y HN 1.332 nan 8.280 nan 0.000 0.457 13 A N 6.402 128.831 122.820 -0.651 0.000 2.594 13 A HA 0.893 5.211 4.320 -0.003 0.000 0.295 13 A C -1.477 175.737 177.584 -0.616 0.000 1.071 13 A CA -0.404 51.396 52.037 -0.395 0.000 0.685 13 A CB 1.674 20.665 19.000 -0.015 0.000 1.285 13 A HN 1.117 nan 8.150 nan 0.000 0.405 14 M N 0.873 120.294 119.600 -0.298 0.000 2.644 14 M HA 0.567 5.045 4.480 -0.003 0.000 0.273 14 M C -1.466 174.772 176.300 -0.104 0.000 1.253 14 M CA -0.782 54.409 55.300 -0.182 0.000 0.852 14 M CB 1.869 34.455 32.600 -0.024 0.000 1.708 14 M HN 0.601 nan 8.290 nan 0.000 0.471 15 N N 2.108 120.763 118.700 -0.076 0.000 2.420 15 N HA 0.110 4.848 4.740 -0.003 0.000 0.262 15 N C -0.168 175.330 175.510 -0.020 0.000 1.144 15 N CA 0.384 53.398 53.050 -0.059 0.000 0.952 15 N CB 0.772 39.233 38.487 -0.042 0.000 1.081 15 N HN 0.964 nan 8.380 nan 0.000 0.480 16 N N 2.798 121.492 118.700 -0.011 0.000 2.205 16 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 16 N C 1.377 176.896 175.510 0.015 0.000 1.015 16 N CA 1.272 54.328 53.050 0.009 0.000 0.862 16 N CB 0.077 38.577 38.487 0.021 0.000 0.986 16 N HN 0.684 nan 8.380 nan 0.000 0.429 17 G N -0.238 108.573 108.800 0.018 0.000 2.394 17 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.214 17 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.214 17 G C 1.567 176.475 174.900 0.014 0.000 1.176 17 G CA 1.504 46.615 45.100 0.020 0.000 0.786 17 G HN 0.522 nan 8.290 nan 0.000 0.533 18 T N -3.292 111.268 114.554 0.010 0.000 3.044 18 T HA 0.377 4.725 4.350 -0.003 0.000 0.255 18 T C 1.965 176.672 174.700 0.012 0.000 1.073 18 T CA 1.064 63.169 62.100 0.009 0.000 1.125 18 T CB 0.230 69.101 68.868 0.005 0.000 0.908 18 T HN 1.396 nan 8.240 nan 0.000 0.480 19 G N 1.256 110.065 108.800 0.014 0.000 2.175 19 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.244 19 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.244 19 G C 0.200 175.121 174.900 0.036 0.000 0.982 19 G CA 0.070 45.187 45.100 0.029 0.000 0.641 19 G HN 0.749 nan 8.290 nan 0.000 0.527 20 T N 2.509 117.070 114.554 0.012 0.000 2.867 20 T HA 0.420 4.768 4.350 -0.003 0.000 0.297 20 T C 0.760 175.450 174.700 -0.017 0.000 0.989 20 T CA 0.857 62.959 62.100 0.002 0.000 1.159 20 T CB 1.086 69.944 68.868 -0.016 0.000 0.928 20 T HN 0.265 nan 8.240 nan 0.000 0.538 21 T N 4.684 119.240 114.554 0.004 0.000 2.834 21 T HA 0.115 4.463 4.350 -0.003 0.000 0.298 21 T C 0.866 175.507 174.700 -0.099 0.000 0.966 21 T CA -0.509 61.554 62.100 -0.060 0.000 1.141 21 T CB 0.374 69.277 68.868 0.057 0.000 0.905 21 T HN 0.255 nan 8.240 nan 0.000 0.535 22 L N 3.048 124.172 121.223 -0.165 0.000 2.537 22 L HA 0.446 4.784 4.340 -0.003 0.000 0.224 22 L C -0.149 176.760 176.870 0.065 0.000 1.065 22 L CA 0.657 55.446 54.840 -0.085 0.000 0.860 22 L CB -0.312 41.673 42.059 -0.123 0.000 1.086 22 L HN 0.700 nan 8.230 nan 0.000 0.482 23 Y N -0.683 119.522 120.300 -0.158 0.000 2.552 23 Y HA 0.519 5.068 4.550 -0.002 0.000 0.337 23 Y C -0.855 174.998 175.900 -0.079 0.000 1.094 23 Y CA -1.017 57.063 58.100 -0.033 0.000 1.028 23 Y CB 1.810 40.296 38.460 0.044 0.000 1.321 23 Y HN -0.024 nan 8.280 nan 0.000 0.456 24 T N 2.147 116.280 114.554 -0.701 0.000 2.982 24 T HA 0.542 4.890 4.350 -0.003 0.000 0.321 24 T C -1.674 172.741 174.700 -0.475 0.000 1.229 24 T CA -1.022 60.895 62.100 -0.305 0.000 1.044 24 T CB 1.817 70.647 68.868 -0.064 0.000 1.184 24 T HN 0.767 nan 8.240 nan 0.000 0.477 25 K N 2.241 122.575 120.400 -0.110 0.000 2.690 25 K HA 0.546 4.865 4.320 -0.003 0.000 0.264 25 K C 0.222 176.851 176.600 0.048 0.000 1.040 25 K CA 0.042 56.308 56.287 -0.034 0.000 0.946 25 K CB 0.675 33.229 32.500 0.089 0.000 1.268 25 K HN 1.787 nan 8.250 nan 0.000 0.473 26 A N 2.676 125.506 122.820 0.018 0.000 2.748 26 A HA -0.266 4.052 4.320 -0.003 0.000 0.297 26 A C 1.256 178.863 177.584 0.038 0.000 1.508 26 A CA 1.321 53.371 52.037 0.021 0.000 0.799 26 A CB -2.018 16.998 19.000 0.026 0.000 1.011 26 A HN 1.049 nan 8.150 nan 0.000 0.500 27 A N -0.834 122.018 122.820 0.054 0.000 2.131 27 A HA -0.038 4.281 4.320 -0.003 0.000 0.220 27 A C 1.378 178.951 177.584 -0.019 0.000 1.158 27 A CA 1.727 53.804 52.037 0.067 0.000 0.665 27 A CB -0.173 18.923 19.000 0.159 0.000 0.795 27 A HN 0.680 nan 8.150 nan 0.000 0.460 28 D N -0.711 119.676 120.400 -0.021 0.000 2.538 28 D HA 0.098 4.736 4.640 -0.003 0.000 0.231 28 D C -0.539 175.740 176.300 -0.035 0.000 1.229 28 D CA 0.175 54.151 54.000 -0.040 0.000 0.828 28 D CB 0.477 41.251 40.800 -0.042 0.000 1.035 28 D HN 0.156 nan 8.370 nan 0.000 0.495 29 T N 1.263 115.802 114.554 -0.025 0.000 2.744 29 T HA 0.269 4.617 4.350 -0.003 0.000 0.291 29 T C 0.613 175.289 174.700 -0.040 0.000 0.957 29 T CA -0.526 61.552 62.100 -0.038 0.000 1.002 29 T CB 1.496 70.348 68.868 -0.027 0.000 0.919 29 T HN -0.087 nan 8.240 nan 0.000 0.468 30 R N 3.242 123.691 120.500 -0.085 0.000 2.522 30 R HA 0.370 4.708 4.340 -0.003 0.000 0.284 30 R C 0.455 176.715 176.300 -0.067 0.000 1.032 30 R CA 0.123 56.162 56.100 -0.102 0.000 1.049 30 R CB 0.449 30.533 30.300 -0.361 0.000 0.956 30 R HN 0.484 nan 8.270 nan 0.000 0.422 31 R N 1.115 121.629 120.500 0.023 0.000 2.739 31 R HA 0.250 4.588 4.340 -0.003 0.000 0.271 31 R C -0.813 175.546 176.300 0.099 0.000 1.010 31 R CA -0.946 55.177 56.100 0.039 0.000 0.897 31 R CB 1.910 32.230 30.300 0.035 0.000 1.236 31 R HN 0.492 nan 8.270 nan 0.000 0.466 32 S N 0.895 116.643 115.700 0.081 0.000 2.558 32 S HA -0.020 4.449 4.470 -0.003 0.000 0.288 32 S C 1.354 176.002 174.600 0.081 0.000 1.318 32 S CA 0.212 58.465 58.200 0.089 0.000 1.056 32 S CB 0.841 64.075 63.200 0.056 0.000 0.853 32 S HN 0.727 nan 8.310 nan 0.000 0.505 33 T N 0.493 115.097 114.554 0.085 0.000 3.040 33 T HA 0.405 4.753 4.350 -0.003 0.000 0.252 33 T C 1.280 176.032 174.700 0.086 0.000 1.064 33 T CA 0.399 62.554 62.100 0.091 0.000 1.110 33 T CB -0.634 68.304 68.868 0.116 0.000 0.921 33 T HN 1.098 nan 8.240 nan 0.000 0.480 34 G N 1.932 110.777 108.800 0.074 0.000 2.566 34 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.280 34 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.280 34 G C 1.081 176.024 174.900 0.072 0.000 1.225 34 G CA 1.199 46.336 45.100 0.062 0.000 0.966 34 G HN 1.230 nan 8.290 nan 0.000 0.560 35 S N -0.316 115.425 115.700 0.068 0.000 2.595 35 S HA 0.004 4.472 4.470 -0.003 0.000 0.235 35 S C 2.223 176.866 174.600 0.071 0.000 0.974 35 S CA 2.150 60.390 58.200 0.066 0.000 0.942 35 S CB -0.669 62.565 63.200 0.057 0.000 0.766 35 S HN 2.049 nan 8.310 nan 0.000 0.536 36 T N -1.659 112.946 114.554 0.085 0.000 3.051 36 T HA -0.056 4.292 4.350 -0.003 0.000 0.269 36 T C 1.598 176.357 174.700 0.098 0.000 1.127 36 T CA 1.416 63.569 62.100 0.089 0.000 1.107 36 T CB -1.140 67.784 68.868 0.094 0.000 0.898 36 T HN 0.355 nan 8.240 nan 0.000 0.517 37 T N 1.887 116.508 114.554 0.112 0.000 2.881 37 T HA -0.026 4.322 4.350 -0.003 0.000 0.270 37 T C 1.771 176.473 174.700 0.003 0.000 1.068 37 T CA 1.133 63.302 62.100 0.114 0.000 1.131 37 T CB -0.278 68.677 68.868 0.146 0.000 0.871 37 T HN 0.531 nan 8.240 nan 0.000 0.479 38 K N 0.517 120.938 120.400 0.036 0.000 2.360 38 K HA 0.025 4.344 4.320 -0.003 0.000 0.201 38 K C 1.911 178.539 176.600 0.046 0.000 1.046 38 K CA 0.771 57.076 56.287 0.030 0.000 0.940 38 K CB -0.254 32.262 32.500 0.027 0.000 0.748 38 K HN 0.384 nan 8.250 nan 0.000 0.465 39 I N 0.289 120.900 120.570 0.070 0.000 2.226 39 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 39 I C 2.390 178.514 176.117 0.013 0.000 1.100 39 I CA 0.935 62.316 61.300 0.134 0.000 1.374 39 I CB -0.082 37.992 38.000 0.124 0.000 1.057 39 I HN 0.214 nan 8.210 nan 0.000 0.413 40 M N 0.429 119.975 119.600 -0.090 0.000 2.132 40 M HA -0.138 4.340 4.480 -0.003 0.000 0.263 40 M C 2.225 178.414 176.300 -0.185 0.000 1.065 40 M CA 1.992 57.160 55.300 -0.220 0.000 1.122 40 M CB -0.706 31.603 32.600 -0.486 0.000 1.365 40 M HN 0.072 nan 8.290 nan 0.000 0.411 41 T N 0.815 115.313 114.554 -0.094 0.000 2.665 41 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 41 T C 1.834 176.605 174.700 0.119 0.000 1.035 41 T CA 1.927 64.093 62.100 0.110 0.000 1.151 41 T CB -0.872 68.066 68.868 0.117 0.000 0.862 41 T HN 0.566 nan 8.240 nan 0.000 0.438 42 A N 1.339 124.198 122.820 0.065 0.000 1.902 42 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 42 A C 2.244 179.841 177.584 0.021 0.000 1.181 42 A CA 1.935 54.020 52.037 0.081 0.000 0.623 42 A CB -0.559 18.573 19.000 0.219 0.000 0.818 42 A HN 0.482 nan 8.150 nan 0.000 0.443 43 K N -0.331 120.029 120.400 -0.066 0.000 2.057 43 K HA -0.100 4.219 4.320 -0.003 0.000 0.207 43 K C 1.823 178.327 176.600 -0.159 0.000 1.049 43 K CA 1.584 57.765 56.287 -0.177 0.000 0.931 43 K CB -0.245 32.102 32.500 -0.255 0.000 0.714 43 K HN 0.249 nan 8.250 nan 0.000 0.440 44 V N 0.571 120.387 119.914 -0.163 0.000 2.343 44 V HA -0.223 3.895 4.120 -0.003 0.000 0.247 44 V C 2.293 178.298 176.094 -0.150 0.000 1.051 44 V CA 1.452 63.625 62.300 -0.213 0.000 1.036 44 V CB -0.137 31.428 31.823 -0.431 0.000 0.654 44 V HN 0.153 nan 8.190 nan 0.000 0.451 45 V N -0.143 119.728 119.914 -0.072 0.000 2.287 45 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 45 V C 2.221 178.119 176.094 -0.327 0.000 1.053 45 V CA 2.032 64.180 62.300 -0.253 0.000 1.027 45 V CB -0.524 31.184 31.823 -0.192 0.000 0.646 45 V HN 0.464 nan 8.190 nan 0.000 0.447 46 L N -0.081 121.031 121.223 -0.184 0.000 2.549 46 L HA -0.049 4.290 4.340 -0.003 0.000 0.229 46 L C 2.263 179.051 176.870 -0.136 0.000 1.158 46 L CA 0.924 55.679 54.840 -0.142 0.000 0.842 46 L CB -0.509 41.508 42.059 -0.070 0.000 0.952 46 L HN 0.356 nan 8.230 nan 0.000 0.452 47 A N -1.928 120.800 122.820 -0.152 0.000 2.169 47 A HA 0.064 4.383 4.320 -0.003 0.000 0.210 47 A C 0.942 178.458 177.584 -0.113 0.000 1.168 47 A CA -0.125 51.837 52.037 -0.124 0.000 0.813 47 A CB 0.101 19.023 19.000 -0.129 0.000 0.861 47 A HN 0.199 nan 8.150 nan 0.000 0.481 48 Q N 1.040 120.748 119.800 -0.152 0.000 2.286 48 Q HA 0.055 4.393 4.340 -0.003 0.000 0.290 48 Q C 1.299 177.268 176.000 -0.052 0.000 1.049 48 Q CA 0.737 56.480 55.803 -0.100 0.000 0.923 48 Q CB 0.655 29.296 28.738 -0.162 0.000 1.183 48 Q HN 0.573 nan 8.270 nan 0.000 0.383 49 S N 1.652 117.344 115.700 -0.012 0.000 2.428 49 S HA -0.174 4.294 4.470 -0.003 0.000 0.230 49 S C 0.930 175.545 174.600 0.025 0.000 1.014 49 S CA 1.031 59.231 58.200 0.000 0.000 0.957 49 S CB -0.262 62.940 63.200 0.003 0.000 0.784 49 S HN 0.789 nan 8.310 nan 0.000 0.499 50 N N 0.600 119.335 118.700 0.059 0.000 2.346 50 N HA 0.210 4.948 4.740 -0.003 0.000 0.225 50 N C -0.101 175.495 175.510 0.143 0.000 1.144 50 N CA -0.532 52.574 53.050 0.093 0.000 0.837 50 N CB -0.155 38.399 38.487 0.110 0.000 1.069 50 N HN 0.250 nan 8.380 nan 0.000 0.487 51 L N 1.362 122.634 121.223 0.082 0.000 2.410 51 L HA 0.267 4.605 4.340 -0.003 0.000 0.273 51 L C -0.695 176.227 176.870 0.087 0.000 1.144 51 L CA 0.156 55.038 54.840 0.069 0.000 0.863 51 L CB 0.516 42.539 42.059 -0.060 0.000 1.140 51 L HN 0.275 nan 8.230 nan 0.000 0.463 52 N N 4.786 123.569 118.700 0.138 0.000 2.617 52 N HA 0.135 4.873 4.740 -0.003 0.000 0.263 52 N C 0.327 175.902 175.510 0.109 0.000 1.074 52 N CA -0.516 52.594 53.050 0.100 0.000 0.841 52 N CB 0.789 39.330 38.487 0.090 0.000 1.221 52 N HN 0.525 nan 8.380 nan 0.000 0.529 53 L N 1.615 122.885 121.223 0.079 0.000 2.261 53 L HA -0.007 4.331 4.340 -0.003 0.000 0.216 53 L C 1.077 178.000 176.870 0.089 0.000 1.114 53 L CA 1.425 56.313 54.840 0.079 0.000 0.777 53 L CB -0.345 41.750 42.059 0.060 0.000 0.910 53 L HN 0.532 nan 8.230 nan 0.000 0.440 54 D N -0.804 119.643 120.400 0.078 0.000 2.339 54 D HA 0.137 4.775 4.640 -0.003 0.000 0.217 54 D C 0.938 177.278 176.300 0.066 0.000 1.050 54 D CA 0.262 54.305 54.000 0.072 0.000 0.856 54 D CB 0.247 41.082 40.800 0.059 0.000 0.922 54 D HN 0.190 nan 8.370 nan 0.000 0.518 55 A N 0.898 123.760 122.820 0.070 0.000 2.511 55 A HA 0.140 4.458 4.320 -0.003 0.000 0.242 55 A C 0.429 178.041 177.584 0.047 0.000 1.069 55 A CA 0.209 52.277 52.037 0.051 0.000 0.763 55 A CB 0.339 19.369 19.000 0.051 0.000 1.001 55 A HN -0.079 nan 8.150 nan 0.000 0.498 56 K N 1.061 121.479 120.400 0.029 0.000 2.156 56 K HA 0.560 4.878 4.320 -0.003 0.000 0.271 56 K C -1.075 175.532 176.600 0.011 0.000 0.995 56 K CA -0.274 56.031 56.287 0.030 0.000 0.890 56 K CB 1.720 34.236 32.500 0.027 0.000 1.073 56 K HN 0.425 nan 8.250 nan 0.000 0.454 57 V N 2.404 122.330 119.914 0.021 0.000 2.540 57 V HA 0.254 4.372 4.120 -0.003 0.000 0.302 57 V C -0.275 175.841 176.094 0.035 0.000 1.035 57 V CA -0.927 61.380 62.300 0.012 0.000 0.873 57 V CB 1.977 33.803 31.823 0.004 0.000 0.992 57 V HN 0.775 nan 8.190 nan 0.000 0.428 58 T N 6.061 120.627 114.554 0.019 0.000 2.832 58 T HA 0.389 4.737 4.350 -0.003 0.000 0.296 58 T C 0.154 174.868 174.700 0.023 0.000 0.968 58 T CA -0.195 61.910 62.100 0.008 0.000 1.107 58 T CB 0.294 69.144 68.868 -0.031 0.000 0.916 58 T HN 0.291 nan 8.240 nan 0.000 0.517 59 I N 4.505 125.093 120.570 0.031 0.000 2.517 59 I HA 0.109 4.277 4.170 -0.003 0.000 0.285 59 I C 0.782 176.776 176.117 -0.206 0.000 1.106 59 I CA -0.206 61.117 61.300 0.039 0.000 1.402 59 I CB 0.134 38.189 38.000 0.092 0.000 1.399 59 I HN 0.496 nan 8.210 nan 0.000 0.535 60 Q N 4.689 124.085 119.800 -0.673 0.000 2.227 60 Q HA 0.157 4.495 4.340 -0.003 0.000 0.245 60 Q C 0.915 176.590 176.000 -0.542 0.000 0.926 60 Q CA -0.588 54.756 55.803 -0.764 0.000 0.895 60 Q CB 1.460 29.453 28.738 -1.240 0.000 1.230 60 Q HN 0.309 nan 8.270 nan 0.000 0.450 61 K N 1.697 121.908 120.400 -0.315 0.000 2.209 61 K HA -0.087 4.231 4.320 -0.003 0.000 0.204 61 K C 1.623 178.139 176.600 -0.140 0.000 1.048 61 K CA 1.529 57.720 56.287 -0.160 0.000 0.940 61 K CB -0.388 32.054 32.500 -0.095 0.000 0.729 61 K HN 0.653 nan 8.250 nan 0.000 0.451 62 A N -0.115 122.549 122.820 -0.260 0.000 1.908 62 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 62 A C 1.802 179.403 177.584 0.029 0.000 1.181 62 A CA 1.655 53.614 52.037 -0.130 0.000 0.627 62 A CB -0.909 17.941 19.000 -0.251 0.000 0.818 62 A HN 0.388 nan 8.150 nan 0.000 0.445 63 Y N 1.373 121.532 120.300 -0.236 0.000 2.242 63 Y HA -0.148 4.400 4.550 -0.003 0.000 0.291 63 Y C 3.005 178.988 175.900 0.139 0.000 1.137 63 Y CA 0.723 58.753 58.100 -0.117 0.000 1.181 63 Y CB -1.314 37.020 38.460 -0.211 0.000 0.989 63 Y HN 0.441 nan 8.280 nan 0.000 0.527 64 S N -0.408 115.418 115.700 0.212 0.000 2.371 64 S HA -0.132 4.336 4.470 -0.003 0.000 0.224 64 S C 1.508 176.218 174.600 0.184 0.000 1.029 64 S CA 1.148 59.455 58.200 0.177 0.000 0.978 64 S CB -0.436 62.827 63.200 0.105 0.000 0.833 64 S HN 0.317 nan 8.310 nan 0.000 0.466 65 D N 0.809 121.312 120.400 0.172 0.000 2.144 65 D HA -0.092 4.546 4.640 -0.003 0.000 0.199 65 D C 1.564 177.992 176.300 0.213 0.000 0.984 65 D CA 1.101 55.196 54.000 0.158 0.000 0.834 65 D CB -0.536 40.348 40.800 0.139 0.000 0.955 65 D HN 0.539 nan 8.370 nan 0.000 0.465 66 Y N 1.913 122.342 120.300 0.215 0.000 2.053 66 Y HA -0.311 4.237 4.550 -0.003 0.000 0.277 66 Y C 2.331 178.324 175.900 0.156 0.000 1.159 66 Y CA 2.290 60.540 58.100 0.250 0.000 1.125 66 Y CB -0.353 38.404 38.460 0.495 0.000 0.969 66 Y HN -0.054 nan 8.280 nan 0.000 0.492 67 V N -2.663 117.390 119.914 0.233 0.000 2.490 67 V HA -0.221 3.898 4.120 -0.003 0.000 0.250 67 V C 2.078 178.163 176.094 -0.015 0.000 1.061 67 V CA 1.656 63.997 62.300 0.069 0.000 1.064 67 V CB -1.561 30.343 31.823 0.137 0.000 0.670 67 V HN 0.325 nan 8.190 nan 0.000 0.461 68 V N 1.171 121.102 119.914 0.027 0.000 2.270 68 V HA -0.151 3.967 4.120 -0.003 0.000 0.245 68 V C 3.104 179.181 176.094 -0.029 0.000 1.043 68 V CA 2.304 64.612 62.300 0.013 0.000 1.014 68 V CB -1.278 30.570 31.823 0.041 0.000 0.645 68 V HN 0.631 nan 8.190 nan 0.000 0.447 69 A N -0.057 122.737 122.820 -0.043 0.000 2.024 69 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 69 A C 1.842 179.345 177.584 -0.135 0.000 1.164 69 A CA 1.858 53.853 52.037 -0.070 0.000 0.643 69 A CB -0.467 18.504 19.000 -0.049 0.000 0.806 69 A HN 0.652 nan 8.150 nan 0.000 0.451 70 N N -0.729 117.836 118.700 -0.226 0.000 2.205 70 N HA -0.022 4.716 4.740 -0.003 0.000 0.201 70 N C -0.108 175.313 175.510 -0.149 0.000 1.128 70 N CA 0.329 53.228 53.050 -0.250 0.000 0.867 70 N CB 0.171 38.365 38.487 -0.488 0.000 0.996 70 N HN 0.466 nan 8.380 nan 0.000 0.503 71 N N 1.165 119.808 118.700 -0.095 0.000 2.705 71 N HA -0.208 4.530 4.740 -0.003 0.000 0.255 71 N C -0.932 174.553 175.510 -0.040 0.000 1.008 71 N CA 0.575 53.597 53.050 -0.047 0.000 0.742 71 N CB -0.963 37.504 38.487 -0.034 0.000 0.906 71 N HN 0.361 nan 8.380 nan 0.000 0.541 72 A N -0.041 122.753 122.820 -0.044 0.000 2.320 72 A HA 0.745 5.063 4.320 -0.003 0.000 0.334 72 A C 0.456 178.043 177.584 0.005 0.000 1.147 72 A CA -0.278 51.750 52.037 -0.015 0.000 0.820 72 A CB 1.083 20.080 19.000 -0.006 0.000 1.218 72 A HN 0.372 nan 8.150 nan 0.000 0.482 73 S N 0.370 116.077 115.700 0.012 0.000 2.573 73 S HA 0.396 4.864 4.470 -0.003 0.000 0.277 73 S C 0.141 174.720 174.600 -0.034 0.000 1.346 73 S CA 0.081 58.279 58.200 -0.004 0.000 1.034 73 S CB 0.257 63.462 63.200 0.009 0.000 0.879 73 S HN 0.731 nan 8.310 nan 0.000 0.528 74 Q N 0.051 119.783 119.800 -0.114 0.000 2.553 74 Q HA 0.788 5.126 4.340 -0.003 0.000 0.293 74 Q C -0.575 175.275 176.000 -0.249 0.000 1.038 74 Q CA -1.127 54.573 55.803 -0.172 0.000 0.777 74 Q CB 1.542 30.155 28.738 -0.208 0.000 1.487 74 Q HN 0.483 nan 8.270 nan 0.000 0.426 75 A N 0.018 122.732 122.820 -0.177 0.000 2.348 75 A HA 0.166 4.484 4.320 -0.003 0.000 0.224 75 A C -0.010 177.777 177.584 0.339 0.000 1.227 75 A CA 0.041 52.038 52.037 -0.066 0.000 0.885 75 A CB -0.502 18.295 19.000 -0.338 0.000 0.933 75 A HN 0.800 nan 8.150 nan 0.000 0.506 76 H N -1.138 118.063 119.070 0.219 0.000 2.839 76 H HA -0.136 4.418 4.556 -0.003 0.000 0.298 76 H C -0.422 175.040 175.328 0.225 0.000 1.224 76 H CA 0.778 56.953 56.048 0.211 0.000 1.144 76 H CB -2.128 27.761 29.762 0.211 0.000 1.372 76 H HN 0.455 nan 8.280 nan 0.000 0.408 77 L N 1.107 122.497 121.223 0.279 0.000 2.455 77 L HA 0.110 4.448 4.340 -0.003 0.000 0.272 77 L C 1.270 178.251 176.870 0.185 0.000 1.174 77 L CA 0.292 55.283 54.840 0.252 0.000 0.869 77 L CB 0.348 42.539 42.059 0.219 0.000 1.130 77 L HN 0.089 nan 8.230 nan 0.000 0.474 78 I N 3.136 123.796 120.570 0.150 0.000 2.371 78 I HA 0.104 4.272 4.170 -0.003 0.000 0.290 78 I C 0.132 176.290 176.117 0.068 0.000 1.028 78 I CA -0.396 60.965 61.300 0.101 0.000 1.345 78 I CB 1.457 39.503 38.000 0.078 0.000 1.407 78 I HN 0.215 nan 8.210 nan 0.000 0.501 79 V N 6.836 126.776 119.914 0.042 0.000 2.617 79 V HA 0.170 4.288 4.120 -0.003 0.000 0.304 79 V C 1.274 177.364 176.094 -0.006 0.000 1.040 79 V CA 1.520 63.819 62.300 -0.002 0.000 1.149 79 V CB 0.132 31.942 31.823 -0.022 0.000 0.914 79 V HN 1.162 nan 8.190 nan 0.000 0.487 80 G N 3.888 112.675 108.800 -0.023 0.000 2.254 80 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.225 80 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.225 80 G C -0.018 174.882 174.900 -0.000 0.000 1.003 80 G CA 0.055 45.144 45.100 -0.018 0.000 0.622 80 G HN 0.676 nan 8.290 nan 0.000 0.507 81 D N 0.946 121.358 120.400 0.019 0.000 2.382 81 D HA 0.569 5.207 4.640 -0.003 0.000 0.240 81 D C 0.441 176.763 176.300 0.037 0.000 1.146 81 D CA 0.368 54.388 54.000 0.033 0.000 0.897 81 D CB 0.731 41.565 40.800 0.056 0.000 1.197 81 D HN 0.109 nan 8.370 nan 0.000 0.432 82 K N 0.650 121.071 120.400 0.036 0.000 2.339 82 K HA 0.488 4.806 4.320 -0.003 0.000 0.264 82 K C -1.252 175.383 176.600 0.058 0.000 0.986 82 K CA -0.599 55.711 56.287 0.038 0.000 0.866 82 K CB 1.465 33.979 32.500 0.023 0.000 1.103 82 K HN 0.075 nan 8.250 nan 0.000 0.441 83 V N 2.514 122.474 119.914 0.076 0.000 2.540 83 V HA 0.418 4.536 4.120 -0.003 0.000 0.302 83 V C 0.258 176.410 176.094 0.098 0.000 1.035 83 V CA -1.112 61.252 62.300 0.107 0.000 0.873 83 V CB 1.673 33.585 31.823 0.148 0.000 0.992 83 V HN 0.909 nan 8.190 nan 0.000 0.428 84 T N 1.234 115.856 114.554 0.112 0.000 2.860 84 T HA 0.251 4.600 4.350 -0.003 0.000 0.299 84 T C 1.227 175.996 174.700 0.115 0.000 1.045 84 T CA -0.271 61.892 62.100 0.105 0.000 1.071 84 T CB 1.304 70.241 68.868 0.115 0.000 0.985 84 T HN 0.250 nan 8.240 nan 0.000 0.537 85 V N 1.739 121.717 119.914 0.107 0.000 2.407 85 V HA -0.127 3.991 4.120 -0.003 0.000 0.248 85 V C 2.991 179.141 176.094 0.094 0.000 1.055 85 V CA 2.161 64.529 62.300 0.114 0.000 1.049 85 V CB -1.032 30.893 31.823 0.170 0.000 0.662 85 V HN 0.944 nan 8.190 nan 0.000 0.455 86 R N -0.185 120.382 120.500 0.111 0.000 2.073 86 R HA -0.212 4.126 4.340 -0.003 0.000 0.234 86 R C 2.401 178.820 176.300 0.198 0.000 1.134 86 R CA 1.917 58.089 56.100 0.121 0.000 0.952 86 R CB -0.213 30.188 30.300 0.168 0.000 0.850 86 R HN 0.580 nan 8.270 nan 0.000 0.433 87 Q N -0.086 119.865 119.800 0.251 0.000 2.124 87 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 87 Q C 1.993 178.183 176.000 0.317 0.000 0.977 87 Q CA 1.066 57.084 55.803 0.359 0.000 0.850 87 Q CB 0.002 28.961 28.738 0.368 0.000 0.901 87 Q HN 0.224 nan 8.270 nan 0.000 0.429 88 L N 0.192 121.514 121.223 0.164 0.000 2.141 88 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 88 L C 1.951 178.779 176.870 -0.070 0.000 1.094 88 L CA 1.508 56.371 54.840 0.038 0.000 0.763 88 L CB -0.646 41.416 42.059 0.006 0.000 0.908 88 L HN 0.267 nan 8.230 nan 0.000 0.437 89 L N -2.720 118.459 121.223 -0.073 0.000 2.141 89 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 89 L C 2.373 179.066 176.870 -0.294 0.000 1.094 89 L CA 1.102 55.825 54.840 -0.194 0.000 0.763 89 L CB -0.502 41.413 42.059 -0.242 0.000 0.908 89 L HN 0.217 nan 8.230 nan 0.000 0.437 90 Y N -0.230 119.924 120.300 -0.243 0.000 2.220 90 Y HA -0.108 4.440 4.550 -0.004 0.000 0.291 90 Y C 2.586 178.223 175.900 -0.438 0.000 1.129 90 Y CA 1.261 59.183 58.100 -0.297 0.000 1.161 90 Y CB -0.652 37.536 38.460 -0.452 0.000 0.997 90 Y HN 0.111 nan 8.280 nan 0.000 0.522 91 G N -0.369 108.083 108.800 -0.580 0.000 2.448 91 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 91 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 91 G C 1.575 176.085 174.900 -0.650 0.000 1.127 91 G CA 0.963 45.273 45.100 -1.316 0.000 0.766 91 G HN 0.344 nan 8.290 nan 0.000 0.552 92 L N -0.146 120.852 121.223 -0.374 0.000 2.068 92 L HA 0.177 4.515 4.340 -0.003 0.000 0.204 92 L C 2.485 179.234 176.870 -0.201 0.000 1.076 92 L CA 1.486 56.182 54.840 -0.239 0.000 0.753 92 L CB -0.152 41.803 42.059 -0.173 0.000 0.910 92 L HN 0.061 nan 8.230 nan 0.000 0.439 93 M N -1.557 117.912 119.600 -0.219 0.000 2.435 93 M HA 0.050 4.528 4.480 -0.003 0.000 0.265 93 M C 1.983 178.203 176.300 -0.134 0.000 1.104 93 M CA 0.909 56.100 55.300 -0.182 0.000 1.140 93 M CB -0.720 31.721 32.600 -0.266 0.000 1.372 93 M HN 0.235 nan 8.290 nan 0.000 0.456 94 L N 0.913 122.058 121.223 -0.130 0.000 2.056 94 L HA 0.017 4.356 4.340 -0.003 0.000 0.202 94 L C -0.588 176.256 176.870 -0.044 0.000 1.086 94 L CA 1.998 56.819 54.840 -0.033 0.000 0.758 94 L CB -1.934 40.184 42.059 0.099 0.000 0.912 94 L HN 0.101 nan 8.230 nan 0.000 0.446 95 P HA 0.031 nan 4.420 nan 0.000 0.255 95 P C -0.080 177.171 177.300 -0.080 0.000 1.248 95 P CA 0.458 63.514 63.100 -0.073 0.000 0.807 95 P CB 0.552 32.188 31.700 -0.107 0.000 1.150 96 S N -0.633 114.999 115.700 -0.114 0.000 3.926 96 S HA -0.067 4.401 4.470 -0.003 0.000 0.478 96 S C 0.549 175.094 174.600 -0.092 0.000 0.830 96 S CA 0.112 58.267 58.200 -0.076 0.000 1.318 96 S CB -2.001 61.190 63.200 -0.016 0.000 0.848 96 S HN 0.533 nan 8.310 nan 0.000 0.628 97 G N 1.645 110.346 108.800 -0.165 0.000 2.444 97 G HA2 0.368 4.326 3.960 -0.003 0.000 0.303 97 G HA3 0.368 4.326 3.960 -0.003 0.000 0.303 97 G C 1.121 175.988 174.900 -0.055 0.000 1.032 97 G CA -0.030 44.979 45.100 -0.152 0.000 1.137 97 G HN 0.722 nan 8.290 nan 0.000 0.430 98 C N 1.888 121.210 119.300 0.036 0.000 2.456 98 C HA -0.019 4.439 4.460 -0.003 0.000 0.279 98 C C 2.380 177.487 174.990 0.195 0.000 1.427 98 C CA 0.796 59.913 59.018 0.165 0.000 1.778 98 C CB -0.375 27.522 27.740 0.261 0.000 1.842 98 C HN 0.851 nan 8.230 nan 0.000 0.531 99 D N 1.524 121.997 120.400 0.122 0.000 2.149 99 D HA -0.046 4.593 4.640 -0.003 0.000 0.201 99 D C 2.048 178.300 176.300 -0.080 0.000 0.972 99 D CA 1.452 55.521 54.000 0.115 0.000 0.835 99 D CB -0.716 40.164 40.800 0.133 0.000 0.966 99 D HN 0.410 nan 8.370 nan 0.000 0.476 100 A N 1.071 123.827 122.820 -0.106 0.000 1.969 100 A HA 0.191 4.510 4.320 -0.003 0.000 0.218 100 A C 2.394 179.820 177.584 -0.264 0.000 1.169 100 A CA 1.882 53.809 52.037 -0.183 0.000 0.635 100 A CB -0.752 18.138 19.000 -0.183 0.000 0.810 100 A HN 0.328 nan 8.150 nan 0.000 0.445 101 A N -1.302 121.398 122.820 -0.200 0.000 1.902 101 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 101 A C 2.150 179.328 177.584 -0.677 0.000 1.181 101 A CA 1.641 53.529 52.037 -0.249 0.000 0.623 101 A CB -0.785 18.248 19.000 0.054 0.000 0.818 101 A HN 0.588 nan 8.150 nan 0.000 0.443 102 Y N 0.661 120.413 120.300 -0.912 0.000 2.181 102 Y HA -0.107 4.441 4.550 -0.003 0.000 0.288 102 Y C 2.782 177.885 175.900 -1.328 0.000 1.146 102 Y CA 0.716 57.967 58.100 -1.415 0.000 1.164 102 Y CB -0.999 36.914 38.460 -0.911 0.000 0.982 102 Y HN 0.326 nan 8.280 nan 0.000 0.515 103 A N -0.025 122.095 122.820 -1.167 0.000 1.908 103 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 103 A C 2.432 179.657 177.584 -0.598 0.000 1.181 103 A CA 1.842 53.209 52.037 -1.117 0.000 0.627 103 A CB -1.114 17.475 19.000 -0.686 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.445 104 L N -1.029 119.878 121.223 -0.526 0.000 2.109 104 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 104 L C 3.078 179.566 176.870 -0.637 0.000 1.086 104 L CA 0.929 55.536 54.840 -0.387 0.000 0.760 104 L CB -0.518 41.359 42.059 -0.304 0.000 0.910 104 L HN 0.427 nan 8.230 nan 0.000 0.437 105 A N -0.185 122.002 122.820 -1.054 0.000 1.898 105 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 105 A C 2.026 179.275 177.584 -0.558 0.000 1.181 105 A CA 1.983 53.229 52.037 -1.319 0.000 0.620 105 A CB -0.564 17.641 19.000 -1.325 0.000 0.819 105 A HN 0.395 nan 8.150 nan 0.000 0.442 106 D N -0.334 119.810 120.400 -0.427 0.000 2.117 106 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 106 D C 1.926 178.111 176.300 -0.190 0.000 0.987 106 D CA 1.667 55.553 54.000 -0.189 0.000 0.829 106 D CB -0.079 40.647 40.800 -0.124 0.000 0.961 106 D HN 0.400 nan 8.370 nan 0.000 0.460 107 K N -0.941 119.286 120.400 -0.288 0.000 2.031 107 K HA -0.100 4.218 4.320 -0.003 0.000 0.205 107 K C 1.633 177.938 176.600 -0.492 0.000 1.049 107 K CA 1.260 57.310 56.287 -0.394 0.000 0.939 107 K CB -0.489 31.714 32.500 -0.495 0.000 0.717 107 K HN 0.232 nan 8.250 nan 0.000 0.438 108 Y N -0.018 120.234 120.300 -0.081 0.000 2.457 108 Y HA 0.340 4.888 4.550 -0.003 0.000 0.263 108 Y C 1.030 177.033 175.900 0.170 0.000 1.164 108 Y CA -0.301 57.836 58.100 0.061 0.000 1.274 108 Y CB 0.599 39.140 38.460 0.135 0.000 1.097 108 Y HN 0.096 nan 8.280 nan 0.000 0.523 109 G N -0.004 108.927 108.800 0.218 0.000 2.507 109 G HA2 0.354 4.312 3.960 -0.003 0.000 0.271 109 G HA3 0.354 4.312 3.960 -0.003 0.000 0.271 109 G C -0.442 174.527 174.900 0.114 0.000 1.189 109 G CA -0.454 44.785 45.100 0.232 0.000 0.859 109 G HN 0.095 nan 8.290 nan 0.000 0.542 110 S N -0.858 114.900 115.700 0.096 0.000 2.508 110 S HA 0.847 5.315 4.470 -0.003 0.000 0.284 110 S C 0.393 175.020 174.600 0.046 0.000 1.192 110 S CA 0.216 58.450 58.200 0.057 0.000 1.070 110 S CB 1.492 64.721 63.200 0.048 0.000 1.004 110 S HN 1.610 nan 8.310 nan 0.000 0.493 111 G N 0.628 109.446 108.800 0.031 0.000 2.350 111 G HA2 0.223 4.181 3.960 -0.003 0.000 0.305 111 G HA3 0.223 4.181 3.960 -0.003 0.000 0.305 111 G C 0.169 175.080 174.900 0.018 0.000 1.479 111 G CA -0.132 44.985 45.100 0.028 0.000 0.949 111 G HN 0.791 nan 8.290 nan 0.000 0.651 112 S N -1.643 114.068 115.700 0.018 0.000 2.558 112 S HA 0.411 4.879 4.470 -0.003 0.000 0.217 112 S C 1.073 175.681 174.600 0.012 0.000 0.975 112 S CA 1.523 59.729 58.200 0.011 0.000 0.912 112 S CB -0.138 63.069 63.200 0.010 0.000 0.776 112 S HN 2.067 nan 8.310 nan 0.000 0.526 113 T N -2.194 112.373 114.554 0.022 0.000 2.883 113 T HA 0.518 4.866 4.350 -0.003 0.000 0.296 113 T C 0.391 175.116 174.700 0.041 0.000 1.117 113 T CA -0.974 61.142 62.100 0.027 0.000 1.006 113 T CB 1.889 70.777 68.868 0.033 0.000 1.191 113 T HN 0.055 nan 8.240 nan 0.000 0.508 114 R N 0.551 121.081 120.500 0.050 0.000 2.083 114 R HA -0.062 4.276 4.340 -0.003 0.000 0.237 114 R C 2.483 178.855 176.300 0.120 0.000 1.137 114 R CA 1.996 58.148 56.100 0.085 0.000 0.951 114 R CB -1.027 29.334 30.300 0.103 0.000 0.851 114 R HN 0.812 nan 8.270 nan 0.000 0.434 115 A N 0.655 123.543 122.820 0.113 0.000 1.883 115 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 115 A C 2.387 180.028 177.584 0.094 0.000 1.186 115 A CA 1.923 54.027 52.037 0.113 0.000 0.624 115 A CB -0.966 18.089 19.000 0.092 0.000 0.822 115 A HN 0.573 nan 8.150 nan 0.000 0.444 116 A N -0.661 122.203 122.820 0.073 0.000 1.933 116 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 116 A C 2.262 179.890 177.584 0.074 0.000 1.175 116 A CA 1.515 53.590 52.037 0.064 0.000 0.628 116 A CB -0.434 18.595 19.000 0.048 0.000 0.814 116 A HN 0.547 nan 8.150 nan 0.000 0.444 117 R N -0.447 120.097 120.500 0.074 0.000 2.092 117 R HA -0.095 4.243 4.340 -0.003 0.000 0.231 117 R C 2.202 178.571 176.300 0.114 0.000 1.119 117 R CA 1.565 57.712 56.100 0.078 0.000 0.970 117 R CB -0.559 29.767 30.300 0.044 0.000 0.864 117 R HN 0.596 nan 8.270 nan 0.000 0.440 118 V N -0.738 119.247 119.914 0.117 0.000 2.427 118 V HA -0.144 3.974 4.120 -0.003 0.000 0.248 118 V C 2.030 178.247 176.094 0.204 0.000 1.051 118 V CA 1.562 63.956 62.300 0.156 0.000 1.048 118 V CB -0.395 31.531 31.823 0.173 0.000 0.666 118 V HN 0.030 nan 8.190 nan 0.000 0.456 119 K N 1.335 121.820 120.400 0.143 0.000 2.057 119 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 119 K C 2.584 179.246 176.600 0.104 0.000 1.049 119 K CA 1.794 58.148 56.287 0.111 0.000 0.931 119 K CB -0.732 31.816 32.500 0.080 0.000 0.714 119 K HN 0.615 nan 8.250 nan 0.000 0.440 120 S N -0.634 115.130 115.700 0.108 0.000 2.368 120 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 120 S C 1.916 176.572 174.600 0.093 0.000 1.030 120 S CA 1.120 59.371 58.200 0.085 0.000 0.999 120 S CB -0.522 62.730 63.200 0.085 0.000 0.844 120 S HN 0.379 nan 8.310 nan 0.000 0.459 121 F N 1.864 121.822 119.950 0.014 0.000 2.102 121 F HA 0.062 4.587 4.527 -0.003 0.000 0.298 121 F C 1.896 177.687 175.800 -0.014 0.000 1.105 121 F CA 1.609 59.609 58.000 -0.000 0.000 1.239 121 F CB -0.326 38.669 39.000 -0.008 0.000 0.991 121 F HN 0.220 nan 8.300 nan 0.000 0.474 122 I N -0.037 120.623 120.570 0.150 0.000 2.361 122 I HA -0.235 3.933 4.170 -0.003 0.000 0.251 122 I C 2.650 178.721 176.117 -0.076 0.000 1.133 122 I CA 1.266 62.586 61.300 0.033 0.000 1.413 122 I CB -1.184 36.873 38.000 0.094 0.000 1.073 122 I HN 0.304 nan 8.210 nan 0.000 0.424 123 G N 0.871 109.639 108.800 -0.053 0.000 2.408 123 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 123 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 123 G C 1.726 176.554 174.900 -0.121 0.000 1.150 123 G CA 0.388 45.451 45.100 -0.062 0.000 0.776 123 G HN 0.325 nan 8.290 nan 0.000 0.542 124 K N -0.317 119.959 120.400 -0.207 0.000 2.148 124 K HA 0.095 4.413 4.320 -0.003 0.000 0.204 124 K C 2.576 178.988 176.600 -0.314 0.000 1.050 124 K CA 0.927 57.052 56.287 -0.270 0.000 0.942 124 K CB -0.190 32.084 32.500 -0.378 0.000 0.724 124 K HN 0.294 nan 8.250 nan 0.000 0.446 125 M N 0.786 120.147 119.600 -0.399 0.000 2.132 125 M HA -0.145 4.333 4.480 -0.003 0.000 0.263 125 M C 1.674 177.916 176.300 -0.097 0.000 1.065 125 M CA 1.287 56.358 55.300 -0.382 0.000 1.122 125 M CB -0.221 32.042 32.600 -0.561 0.000 1.365 125 M HN 0.121 nan 8.290 nan 0.000 0.411 126 N N -0.317 118.373 118.700 -0.017 0.000 2.216 126 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 126 N C 1.655 177.151 175.510 -0.023 0.000 1.017 126 N CA 1.563 54.636 53.050 0.039 0.000 0.861 126 N CB -0.368 38.099 38.487 -0.033 0.000 0.986 126 N HN 0.324 nan 8.380 nan 0.000 0.428 127 T N 1.245 115.761 114.554 -0.064 0.000 2.746 127 T HA -0.045 4.303 4.350 -0.003 0.000 0.267 127 T C 2.014 176.668 174.700 -0.076 0.000 1.039 127 T CA 1.235 63.294 62.100 -0.069 0.000 1.142 127 T CB -0.225 68.595 68.868 -0.080 0.000 0.866 127 T HN 0.306 nan 8.240 nan 0.000 0.444 128 A N 1.452 124.214 122.820 -0.096 0.000 1.902 128 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 128 A C 2.630 180.176 177.584 -0.063 0.000 1.181 128 A CA 1.888 53.866 52.037 -0.099 0.000 0.623 128 A CB -1.083 17.830 19.000 -0.144 0.000 0.818 128 A HN 0.510 nan 8.150 nan 0.000 0.443 129 A N -1.130 121.680 122.820 -0.016 0.000 1.877 129 A HA -0.078 4.240 4.320 -0.003 0.000 0.216 129 A C 2.318 179.856 177.584 -0.076 0.000 1.186 129 A CA 2.287 54.318 52.037 -0.009 0.000 0.620 129 A CB -1.333 17.692 19.000 0.043 0.000 0.822 129 A HN 0.417 nan 8.150 nan 0.000 0.443 130 T N 0.909 115.414 114.554 -0.083 0.000 2.684 130 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 130 T C 1.778 176.412 174.700 -0.110 0.000 1.036 130 T CA 1.640 63.670 62.100 -0.116 0.000 1.148 130 T CB -0.460 68.358 68.868 -0.084 0.000 0.863 130 T HN 0.488 nan 8.240 nan 0.000 0.436 131 N N 1.084 119.734 118.700 -0.083 0.000 2.364 131 N HA 0.033 4.771 4.740 -0.003 0.000 0.183 131 N C 1.444 176.910 175.510 -0.073 0.000 1.022 131 N CA 0.582 53.588 53.050 -0.073 0.000 0.883 131 N CB -0.349 38.097 38.487 -0.068 0.000 0.965 131 N HN 0.381 nan 8.380 nan 0.000 0.438 132 L N -0.765 120.410 121.223 -0.080 0.000 2.591 132 L HA 0.161 4.500 4.340 -0.003 0.000 0.228 132 L C 1.017 177.840 176.870 -0.078 0.000 1.133 132 L CA 0.123 54.919 54.840 -0.073 0.000 0.880 132 L CB -0.176 41.840 42.059 -0.071 0.000 1.033 132 L HN 0.186 nan 8.230 nan 0.000 0.450 133 G N 0.254 108.987 108.800 -0.112 0.000 2.147 133 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 133 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 133 G C -0.114 174.655 174.900 -0.219 0.000 1.005 133 G CA -0.342 44.674 45.100 -0.139 0.000 0.713 133 G HN 0.082 nan 8.290 nan 0.000 0.515 134 L N 0.353 121.437 121.223 -0.231 0.000 2.395 134 L HA 0.530 4.869 4.340 -0.003 0.000 0.269 134 L C 1.335 177.989 176.870 -0.359 0.000 1.133 134 L CA -0.061 54.665 54.840 -0.190 0.000 0.812 134 L CB 0.859 42.850 42.059 -0.114 0.000 1.125 134 L HN 0.299 nan 8.230 nan 0.000 0.452 135 H N 0.888 119.944 119.070 -0.024 0.000 3.440 135 H HA 0.280 4.834 4.556 -0.003 0.000 0.259 135 H C -0.067 175.272 175.328 0.018 0.000 1.120 135 H CA 0.063 56.106 56.048 -0.008 0.000 1.191 135 H CB 1.067 30.820 29.762 -0.015 0.000 1.537 135 H HN 0.540 nan 8.280 nan 0.000 0.547 136 N N 1.264 120.031 118.700 0.112 0.000 2.416 136 N HA 0.107 4.845 4.740 -0.003 0.000 0.267 136 N C -0.484 175.133 175.510 0.179 0.000 1.294 136 N CA 0.192 53.327 53.050 0.141 0.000 0.891 136 N CB 1.573 40.101 38.487 0.067 0.000 1.238 136 N HN 0.023 nan 8.380 nan 0.000 0.508 137 T N -0.218 114.347 114.554 0.018 0.000 2.861 137 T HA 0.338 4.686 4.350 -0.003 0.000 0.287 137 T C -1.318 173.072 174.700 -0.517 0.000 1.003 137 T CA -0.349 61.583 62.100 -0.280 0.000 0.977 137 T CB 2.215 70.901 68.868 -0.304 0.000 0.996 137 T HN 0.253 nan 8.240 nan 0.000 0.448 138 H N 1.431 119.796 119.070 -1.173 0.000 3.026 138 H HA 0.568 5.122 4.556 -0.003 0.000 0.352 138 H C -2.015 172.676 175.328 -1.062 0.000 1.090 138 H CA -0.714 54.718 56.048 -1.027 0.000 1.268 138 H CB 0.714 29.894 29.762 -0.970 0.000 1.816 138 H HN 0.475 nan 8.280 nan 0.000 0.518 139 F N 3.075 122.517 119.950 -0.848 0.000 2.507 139 F HA 0.292 4.817 4.527 -0.003 0.000 0.325 139 F C 0.272 175.747 175.800 -0.542 0.000 1.116 139 F CA -0.734 56.956 58.000 -0.517 0.000 0.930 139 F CB 1.888 40.704 39.000 -0.308 0.000 1.146 139 F HN 0.581 nan 8.300 nan 0.000 0.447 140 D N 0.322 120.670 120.400 -0.087 0.000 2.469 140 D HA 0.098 4.736 4.640 -0.003 0.000 0.213 140 D C -0.037 176.243 176.300 -0.034 0.000 1.135 140 D CA 0.501 54.483 54.000 -0.030 0.000 0.834 140 D CB 0.774 41.613 40.800 0.065 0.000 1.009 140 D HN 0.442 nan 8.370 nan 0.000 0.507 141 S N -0.622 115.051 115.700 -0.045 0.000 2.618 141 S HA 0.403 4.871 4.470 -0.003 0.000 0.277 141 S C 0.335 174.854 174.600 -0.135 0.000 1.138 141 S CA -0.904 57.181 58.200 -0.192 0.000 0.844 141 S CB 0.621 63.673 63.200 -0.245 0.000 1.127 141 S HN 0.026 nan 8.310 nan 0.000 0.474 142 F N 0.014 119.956 119.950 -0.013 0.000 2.797 142 F HA 0.368 4.893 4.527 -0.003 0.000 0.302 142 F C 0.845 176.622 175.800 -0.039 0.000 1.130 142 F CA 0.078 58.073 58.000 -0.008 0.000 1.387 142 F CB -0.254 38.713 39.000 -0.055 0.000 1.107 142 F HN 0.572 nan 8.300 nan 0.000 0.577 143 D N -1.610 118.768 120.400 -0.036 0.000 2.510 143 D HA 0.226 4.864 4.640 -0.003 0.000 0.234 143 D C 1.713 178.031 176.300 0.031 0.000 1.178 143 D CA 0.346 54.385 54.000 0.065 0.000 0.816 143 D CB 0.074 40.952 40.800 0.130 0.000 1.143 143 D HN 0.246 nan 8.370 nan 0.000 0.526 144 G N 0.740 109.543 108.800 0.006 0.000 2.179 144 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.260 144 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.260 144 G C 0.779 175.687 174.900 0.012 0.000 0.977 144 G CA 0.614 45.743 45.100 0.049 0.000 0.641 144 G HN 0.421 nan 8.290 nan 0.000 0.533 145 I N 0.360 120.915 120.570 -0.024 0.000 4.323 145 I HA 0.298 4.466 4.170 -0.003 0.000 0.328 145 I C 2.573 178.639 176.117 -0.086 0.000 1.310 145 I CA 0.782 62.060 61.300 -0.037 0.000 1.186 145 I CB 0.049 38.039 38.000 -0.016 0.000 1.130 145 I HN 0.187 nan 8.210 nan 0.000 0.411 146 G N 1.166 109.890 108.800 -0.126 0.000 2.877 146 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.211 146 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.211 146 G C 0.285 175.119 174.900 -0.111 0.000 1.367 146 G CA 0.848 45.855 45.100 -0.156 0.000 0.807 146 G HN 0.429 nan 8.290 nan 0.000 0.666 147 N N -3.031 115.618 118.700 -0.085 0.000 3.171 147 N HA 0.441 5.179 4.740 -0.003 0.000 0.239 147 N C -0.222 175.279 175.510 -0.014 0.000 1.275 147 N CA -0.143 52.881 53.050 -0.043 0.000 0.920 147 N CB 1.556 40.021 38.487 -0.037 0.000 1.554 147 N HN 0.966 nan 8.380 nan 0.000 0.504 148 G N 0.537 109.342 108.800 0.009 0.000 2.445 148 G HA2 0.179 4.137 3.960 -0.003 0.000 0.212 148 G HA3 0.179 4.137 3.960 -0.003 0.000 0.212 148 G C -1.202 173.737 174.900 0.065 0.000 1.217 148 G CA -0.264 44.860 45.100 0.040 0.000 1.002 148 G HN 0.840 nan 8.290 nan 0.000 0.574 149 A N 0.477 123.366 122.820 0.115 0.000 2.260 149 A HA 0.737 5.055 4.320 -0.003 0.000 0.314 149 A C -0.035 177.618 177.584 0.116 0.000 1.257 149 A CA -0.378 51.755 52.037 0.161 0.000 0.871 149 A CB 0.395 19.502 19.000 0.177 0.000 1.166 149 A HN 0.798 nan 8.150 nan 0.000 0.522 150 N N 2.517 121.250 118.700 0.055 0.000 2.675 150 N HA 0.346 5.084 4.740 -0.003 0.000 0.254 150 N C -1.654 173.834 175.510 -0.037 0.000 1.224 150 N CA 0.007 53.021 53.050 -0.059 0.000 0.777 150 N CB 1.380 39.889 38.487 0.036 0.000 1.256 150 N HN 0.758 nan 8.380 nan 0.000 0.531 151 Y N -1.222 119.024 120.300 -0.090 0.000 2.638 151 Y HA 0.833 5.381 4.550 -0.003 0.000 0.339 151 Y C -0.138 175.658 175.900 -0.174 0.000 1.084 151 Y CA -0.945 57.100 58.100 -0.092 0.000 1.068 151 Y CB 1.701 40.124 38.460 -0.063 0.000 1.294 151 Y HN 0.121 nan 8.280 nan 0.000 0.480 152 S N -0.403 115.391 115.700 0.157 0.000 2.755 152 S HA 0.756 5.224 4.470 -0.003 0.000 0.286 152 S C -1.370 173.278 174.600 0.079 0.000 1.207 152 S CA -0.151 58.085 58.200 0.059 0.000 0.892 152 S CB 1.141 64.324 63.200 -0.029 0.000 1.240 152 S HN 1.374 nan 8.310 nan 0.000 0.525 153 T N -0.559 114.009 114.554 0.023 0.000 2.896 153 T HA 0.633 4.982 4.350 -0.003 0.000 0.297 153 T C -2.601 172.089 174.700 -0.016 0.000 1.108 153 T CA -1.617 60.484 62.100 0.003 0.000 1.004 153 T CB 1.249 70.101 68.868 -0.026 0.000 1.159 153 T HN 0.258 nan 8.240 nan 0.000 0.499 154 P HA -0.101 nan 4.420 nan 0.000 0.216 154 P C 1.584 178.830 177.300 -0.091 0.000 1.150 154 P CA 0.966 64.091 63.100 0.042 0.000 0.843 154 P CB 0.123 31.913 31.700 0.150 0.000 0.787 155 R N -0.203 120.107 120.500 -0.317 0.000 2.066 155 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 155 R C 1.702 177.762 176.300 -0.400 0.000 1.131 155 R CA 1.893 57.523 56.100 -0.783 0.000 0.955 155 R CB -0.728 29.134 30.300 -0.729 0.000 0.851 155 R HN 0.044 nan 8.270 nan 0.000 0.432 156 D N 0.603 120.877 120.400 -0.211 0.000 2.104 156 D HA -0.175 4.463 4.640 -0.003 0.000 0.194 156 D C 1.775 178.027 176.300 -0.081 0.000 0.994 156 D CA 0.861 54.789 54.000 -0.120 0.000 0.830 156 D CB -0.212 40.545 40.800 -0.071 0.000 0.959 156 D HN 0.101 nan 8.370 nan 0.000 0.452 157 L N 0.655 121.846 121.223 -0.054 0.000 2.079 157 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 157 L C 2.196 179.047 176.870 -0.033 0.000 1.081 157 L CA 1.692 56.524 54.840 -0.014 0.000 0.752 157 L CB -1.021 41.045 42.059 0.012 0.000 0.896 157 L HN 0.034 nan 8.230 nan 0.000 0.433 158 T N -0.715 113.810 114.554 -0.049 0.000 2.821 158 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 158 T C 1.837 176.521 174.700 -0.027 0.000 1.046 158 T CA 1.021 63.109 62.100 -0.019 0.000 1.139 158 T CB -0.043 68.899 68.868 0.122 0.000 0.871 158 T HN 0.284 nan 8.240 nan 0.000 0.454 159 K N 1.004 121.371 120.400 -0.055 0.000 2.097 159 K HA 0.111 4.429 4.320 -0.003 0.000 0.205 159 K C 2.214 178.775 176.600 -0.065 0.000 1.050 159 K CA 0.829 57.084 56.287 -0.053 0.000 0.938 159 K CB -0.497 31.962 32.500 -0.068 0.000 0.718 159 K HN 0.381 nan 8.250 nan 0.000 0.442 160 I N 1.413 121.945 120.570 -0.062 0.000 2.179 160 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 160 I C 2.561 178.600 176.117 -0.130 0.000 1.088 160 I CA 1.193 62.447 61.300 -0.077 0.000 1.357 160 I CB -0.395 37.590 38.000 -0.024 0.000 1.051 160 I HN 0.070 nan 8.210 nan 0.000 0.409 161 A N -0.403 122.359 122.820 -0.096 0.000 1.902 161 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 161 A C 2.476 179.979 177.584 -0.135 0.000 1.181 161 A CA 2.125 54.095 52.037 -0.112 0.000 0.623 161 A CB -0.831 18.154 19.000 -0.024 0.000 0.818 161 A HN 0.399 nan 8.150 nan 0.000 0.443 162 S N -0.598 115.051 115.700 -0.086 0.000 2.370 162 S HA -0.169 4.299 4.470 -0.003 0.000 0.226 162 S C 2.346 176.882 174.600 -0.107 0.000 1.033 162 S CA 2.044 60.205 58.200 -0.065 0.000 1.011 162 S CB -0.469 62.711 63.200 -0.032 0.000 0.852 162 S HN 0.646 nan 8.310 nan 0.000 0.457 163 S N 0.632 116.250 115.700 -0.135 0.000 2.368 163 S HA -0.003 4.465 4.470 -0.003 0.000 0.225 163 S C 2.083 176.534 174.600 -0.248 0.000 1.030 163 S CA 1.437 59.544 58.200 -0.156 0.000 0.999 163 S CB -0.774 62.339 63.200 -0.145 0.000 0.844 163 S HN 0.696 nan 8.310 nan 0.000 0.459 164 A N 1.603 124.175 122.820 -0.413 0.000 1.972 164 A HA 0.048 4.366 4.320 -0.003 0.000 0.219 164 A C 2.115 179.283 177.584 -0.693 0.000 1.169 164 A CA 1.414 52.977 52.037 -0.790 0.000 0.635 164 A CB -0.523 17.597 19.000 -1.465 0.000 0.810 164 A HN 0.559 nan 8.150 nan 0.000 0.446 165 M N -0.089 119.301 119.600 -0.351 0.000 2.700 165 M HA -0.027 4.452 4.480 -0.003 0.000 0.249 165 M C 1.113 177.413 176.300 0.001 0.000 1.082 165 M CA 0.900 56.196 55.300 -0.006 0.000 1.077 165 M CB -0.734 31.901 32.600 0.059 0.000 1.477 165 M HN 0.316 nan 8.290 nan 0.000 0.529 166 K N 0.038 120.395 120.400 -0.071 0.000 2.432 166 K HA 0.045 4.363 4.320 -0.003 0.000 0.196 166 K C 0.776 177.366 176.600 -0.018 0.000 1.038 166 K CA 0.095 56.360 56.287 -0.037 0.000 0.986 166 K CB -0.094 32.370 32.500 -0.059 0.000 0.782 166 K HN 0.356 nan 8.250 nan 0.000 0.485 167 N N 1.302 119.993 118.700 -0.016 0.000 2.434 167 N HA -0.007 4.731 4.740 -0.003 0.000 0.272 167 N C 0.752 176.310 175.510 0.080 0.000 1.040 167 N CA 0.085 53.148 53.050 0.021 0.000 0.956 167 N CB 1.410 39.903 38.487 0.009 0.000 1.108 167 N HN -0.035 nan 8.380 nan 0.000 0.481 168 S N 2.318 118.049 115.700 0.053 0.000 2.399 168 S HA -0.127 4.341 4.470 -0.003 0.000 0.231 168 S C 1.612 176.242 174.600 0.052 0.000 1.022 168 S CA 1.267 59.500 58.200 0.055 0.000 0.983 168 S CB -0.319 62.905 63.200 0.039 0.000 0.803 168 S HN 0.625 nan 8.310 nan 0.000 0.480 169 T N 1.699 116.278 114.554 0.042 0.000 2.737 169 T HA 0.050 4.398 4.350 -0.003 0.000 0.265 169 T C 1.265 175.947 174.700 -0.030 0.000 1.038 169 T CA 1.275 63.375 62.100 0.000 0.000 1.144 169 T CB -0.572 68.289 68.868 -0.012 0.000 0.866 169 T HN 0.441 nan 8.240 nan 0.000 0.434 170 F N 2.312 122.200 119.950 -0.103 0.000 2.095 170 F HA -0.144 4.381 4.527 -0.003 0.000 0.298 170 F C 2.512 178.259 175.800 -0.088 0.000 1.104 170 F CA 1.423 59.355 58.000 -0.114 0.000 1.232 170 F CB -0.126 38.821 39.000 -0.088 0.000 0.987 170 F HN -0.067 nan 8.300 nan 0.000 0.475 171 R N -0.590 119.994 120.500 0.140 0.000 2.091 171 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 171 R C 2.126 178.404 176.300 -0.035 0.000 1.136 171 R CA 2.041 58.183 56.100 0.069 0.000 0.959 171 R CB -1.122 29.241 30.300 0.105 0.000 0.856 171 R HN 0.298 nan 8.270 nan 0.000 0.437 172 T N 0.816 115.350 114.554 -0.033 0.000 2.708 172 T HA -0.102 4.246 4.350 -0.003 0.000 0.266 172 T C 2.030 176.690 174.700 -0.067 0.000 1.037 172 T CA 1.355 63.449 62.100 -0.011 0.000 1.146 172 T CB -0.196 68.690 68.868 0.031 0.000 0.865 172 T HN -0.005 nan 8.240 nan 0.000 0.435 173 V N 1.015 120.761 119.914 -0.279 0.000 2.255 173 V HA -0.139 3.979 4.120 -0.003 0.000 0.247 173 V C 2.628 178.545 176.094 -0.295 0.000 1.051 173 V CA 1.356 63.357 62.300 -0.498 0.000 1.018 173 V CB -0.649 30.683 31.823 -0.817 0.000 0.641 173 V HN 0.285 nan 8.190 nan 0.000 0.445 174 V N 0.895 120.578 119.914 -0.385 0.000 2.594 174 V HA -0.221 3.897 4.120 -0.003 0.000 0.253 174 V C 2.210 178.246 176.094 -0.096 0.000 1.069 174 V CA 2.299 64.419 62.300 -0.300 0.000 1.082 174 V CB -0.634 30.914 31.823 -0.458 0.000 0.680 174 V HN 0.810 nan 8.190 nan 0.000 0.469 175 K N -1.180 119.198 120.400 -0.037 0.000 2.374 175 K HA 0.125 4.443 4.320 -0.003 0.000 0.196 175 K C 0.457 177.098 176.600 0.068 0.000 1.023 175 K CA 0.098 56.404 56.287 0.031 0.000 1.103 175 K CB 0.111 32.640 32.500 0.048 0.000 0.848 175 K HN 0.271 nan 8.250 nan 0.000 0.528 176 T N 2.227 116.837 114.554 0.093 0.000 2.779 176 T HA 0.140 4.488 4.350 -0.003 0.000 0.296 176 T C 0.483 175.271 174.700 0.146 0.000 0.938 176 T CA -0.339 61.858 62.100 0.162 0.000 1.119 176 T CB 1.396 70.449 68.868 0.309 0.000 0.891 176 T HN 0.208 nan 8.240 nan 0.000 0.526 177 K N 1.730 122.206 120.400 0.126 0.000 2.137 177 K HA 0.287 4.605 4.320 -0.003 0.000 0.202 177 K C 0.821 177.504 176.600 0.138 0.000 1.052 177 K CA 0.378 56.732 56.287 0.112 0.000 0.961 177 K CB 0.325 32.876 32.500 0.084 0.000 0.741 177 K HN 0.618 nan 8.250 nan 0.000 0.452 178 A N 0.519 123.429 122.820 0.151 0.000 2.486 178 A HA 0.570 4.888 4.320 -0.003 0.000 0.300 178 A C -2.074 175.627 177.584 0.195 0.000 1.048 178 A CA -0.564 51.571 52.037 0.164 0.000 0.696 178 A CB 1.054 20.108 19.000 0.090 0.000 1.278 178 A HN 0.190 nan 8.150 nan 0.000 0.405 179 Y N 0.836 121.173 120.300 0.061 0.000 2.401 179 Y HA 0.566 5.113 4.550 -0.004 0.000 0.330 179 Y C -0.645 175.171 175.900 -0.141 0.000 1.071 179 Y CA -0.151 57.913 58.100 -0.061 0.000 1.049 179 Y CB 2.209 40.613 38.460 -0.094 0.000 1.239 179 Y HN 0.593 nan 8.280 nan 0.000 0.437 180 T N 5.794 119.941 114.554 -0.678 0.000 2.770 180 T HA 0.680 5.028 4.350 -0.003 0.000 0.297 180 T C -0.214 174.011 174.700 -0.792 0.000 0.997 180 T CA -0.423 61.314 62.100 -0.606 0.000 0.949 180 T CB 0.660 69.285 68.868 -0.405 0.000 0.941 180 T HN 0.778 nan 8.240 nan 0.000 0.457 181 A N 4.132 126.520 122.820 -0.721 0.000 2.363 181 A HA 0.545 4.863 4.320 -0.003 0.000 0.270 181 A C 0.226 177.618 177.584 -0.319 0.000 1.121 181 A CA -0.591 51.170 52.037 -0.460 0.000 0.800 181 A CB 0.363 19.060 19.000 -0.506 0.000 1.052 181 A HN 0.608 nan 8.150 nan 0.000 0.493 182 K N 3.042 123.327 120.400 -0.193 0.000 2.464 182 K HA 0.350 4.668 4.320 -0.003 0.000 0.252 182 K C -0.245 176.320 176.600 -0.058 0.000 1.000 182 K CA -0.225 55.984 56.287 -0.130 0.000 0.951 182 K CB 1.222 33.650 32.500 -0.121 0.000 1.183 182 K HN 0.859 nan 8.250 nan 0.000 0.445 183 T N -2.064 112.465 114.554 -0.042 0.000 2.952 183 T HA 0.504 4.852 4.350 -0.003 0.000 0.286 183 T C 0.167 174.867 174.700 -0.000 0.000 1.024 183 T CA -0.767 61.335 62.100 0.002 0.000 1.029 183 T CB 1.441 70.325 68.868 0.027 0.000 1.094 183 T HN 0.077 nan 8.240 nan 0.000 0.515 184 V N 2.847 122.769 119.914 0.013 0.000 2.383 184 V HA 0.461 4.579 4.120 -0.003 0.000 0.275 184 V C 1.253 177.353 176.094 0.009 0.000 1.036 184 V CA -0.652 61.652 62.300 0.007 0.000 0.889 184 V CB 0.759 32.588 31.823 0.010 0.000 0.985 184 V HN 1.260 nan 8.190 nan 0.000 0.459 185 T N 1.997 116.553 114.554 0.003 0.000 2.754 185 T HA 0.216 4.564 4.350 -0.003 0.000 0.286 185 T C 1.192 175.893 174.700 0.001 0.000 0.997 185 T CA -0.235 61.868 62.100 0.004 0.000 0.982 185 T CB 0.673 69.541 68.868 -0.001 0.000 1.027 185 T HN 0.775 nan 8.240 nan 0.000 0.529 186 K N -0.350 120.049 120.400 -0.001 0.000 2.362 186 K HA -0.072 4.246 4.320 -0.003 0.000 0.200 186 K C 1.495 178.091 176.600 -0.006 0.000 1.046 186 K CA 1.451 57.735 56.287 -0.005 0.000 0.952 186 K CB -0.744 31.750 32.500 -0.009 0.000 0.753 186 K HN 0.740 nan 8.250 nan 0.000 0.466 187 T N -3.311 111.240 114.554 -0.005 0.000 3.163 187 T HA 0.361 4.709 4.350 -0.003 0.000 0.252 187 T C 1.283 175.980 174.700 -0.006 0.000 1.056 187 T CA 0.041 62.138 62.100 -0.006 0.000 0.947 187 T CB 0.538 69.402 68.868 -0.006 0.000 1.016 187 T HN 0.449 nan 8.240 nan 0.000 0.554 188 G N 1.747 110.544 108.800 -0.005 0.000 2.217 188 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.246 188 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.246 188 G C 0.413 175.309 174.900 -0.007 0.000 0.990 188 G CA 0.141 45.238 45.100 -0.005 0.000 0.627 188 G HN 1.175 nan 8.290 nan 0.000 0.522 189 S N -0.115 115.580 115.700 -0.008 0.000 2.645 189 S HA 0.729 5.197 4.470 -0.003 0.000 0.266 189 S C 0.247 174.839 174.600 -0.013 0.000 1.258 189 S CA -0.571 57.622 58.200 -0.012 0.000 0.990 189 S CB 1.725 64.917 63.200 -0.013 0.000 0.967 189 S HN 0.572 nan 8.310 nan 0.000 0.556 190 I N 1.285 121.844 120.570 -0.019 0.000 2.321 190 I HA 0.382 4.550 4.170 -0.003 0.000 0.291 190 I C 0.605 176.702 176.117 -0.034 0.000 0.998 190 I CA -0.434 60.851 61.300 -0.025 0.000 1.227 190 I CB 1.090 39.072 38.000 -0.030 0.000 1.368 190 I HN 0.611 nan 8.210 nan 0.000 0.466 191 R N 4.669 125.147 120.500 -0.036 0.000 2.312 191 R HA 0.423 4.761 4.340 -0.003 0.000 0.311 191 R C -0.944 175.311 176.300 -0.075 0.000 1.004 191 R CA -0.331 55.742 56.100 -0.045 0.000 0.902 191 R CB 1.288 31.570 30.300 -0.030 0.000 1.073 191 R HN 0.522 nan 8.270 nan 0.000 0.457 192 T N 6.434 120.936 114.554 -0.087 0.000 2.762 192 T HA 0.262 4.610 4.350 -0.003 0.000 0.303 192 T C 0.413 175.029 174.700 -0.141 0.000 0.977 192 T CA -0.281 61.743 62.100 -0.127 0.000 0.961 192 T CB 0.453 69.251 68.868 -0.116 0.000 0.944 192 T HN 0.485 nan 8.240 nan 0.000 0.481 193 M N 2.058 121.539 119.600 -0.197 0.000 2.202 193 M HA 0.211 4.689 4.480 -0.003 0.000 0.316 193 M C 0.445 176.605 176.300 -0.234 0.000 1.138 193 M CA -0.586 54.587 55.300 -0.211 0.000 1.151 193 M CB 0.414 32.831 32.600 -0.305 0.000 1.422 193 M HN 0.399 nan 8.290 nan 0.000 0.471 194 D N 1.757 122.054 120.400 -0.171 0.000 2.443 194 D HA 0.049 4.687 4.640 -0.003 0.000 0.239 194 D C -0.213 175.964 176.300 -0.205 0.000 1.136 194 D CA 0.429 54.349 54.000 -0.133 0.000 0.879 194 D CB 0.529 41.288 40.800 -0.067 0.000 1.195 194 D HN 0.498 nan 8.370 nan 0.000 0.443 195 T N 2.210 116.678 114.554 -0.143 0.000 2.934 195 T HA -0.045 4.303 4.350 -0.003 0.000 0.306 195 T C 0.180 174.913 174.700 0.056 0.000 1.042 195 T CA -0.090 61.938 62.100 -0.120 0.000 1.145 195 T CB 0.364 69.202 68.868 -0.050 0.000 0.982 195 T HN 0.176 nan 8.240 nan 0.000 0.544 196 W N 3.863 125.220 121.300 0.095 0.000 2.338 196 W HA 0.363 5.020 4.660 -0.004 0.000 0.307 196 W C 0.433 177.019 176.519 0.112 0.000 1.167 196 W CA -1.065 56.355 57.345 0.126 0.000 1.208 196 W CB 0.288 29.854 29.460 0.176 0.000 1.228 196 W HN 0.419 nan 8.180 nan 0.000 0.499 197 K N 3.023 123.613 120.400 0.316 0.000 2.182 197 K HA 0.188 4.506 4.320 -0.003 0.000 0.262 197 K C 0.088 176.786 176.600 0.163 0.000 0.957 197 K CA -1.084 55.324 56.287 0.200 0.000 0.842 197 K CB 1.894 34.478 32.500 0.139 0.000 1.099 197 K HN 0.261 nan 8.250 nan 0.000 0.438 198 N N 1.777 120.558 118.700 0.136 0.000 2.483 198 N HA -0.035 4.703 4.740 -0.003 0.000 0.264 198 N C 0.677 176.227 175.510 0.068 0.000 1.197 198 N CA 0.355 53.460 53.050 0.092 0.000 0.927 198 N CB 1.041 39.579 38.487 0.084 0.000 1.065 198 N HN 0.587 nan 8.380 nan 0.000 0.461 199 T N -0.330 114.254 114.554 0.049 0.000 3.118 199 T HA -0.057 4.291 4.350 -0.003 0.000 0.260 199 T C 0.816 175.534 174.700 0.030 0.000 1.139 199 T CA 0.016 62.139 62.100 0.038 0.000 1.085 199 T CB -0.146 68.740 68.868 0.031 0.000 0.934 199 T HN 0.366 nan 8.240 nan 0.000 0.518 200 N N 2.038 120.761 118.700 0.037 0.000 2.421 200 N HA 0.255 4.994 4.740 -0.003 0.000 0.260 200 N C 1.379 176.915 175.510 0.043 0.000 1.173 200 N CA -0.125 52.950 53.050 0.041 0.000 0.960 200 N CB 0.491 39.009 38.487 0.051 0.000 1.273 200 N HN 0.321 nan 8.380 nan 0.000 0.497 201 G N 3.087 111.905 108.800 0.029 0.000 2.470 201 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.220 201 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.220 201 G C 1.419 176.349 174.900 0.050 0.000 1.121 201 G CA 0.339 45.458 45.100 0.031 0.000 0.766 201 G HN 0.622 nan 8.290 nan 0.000 0.553 202 L N -0.015 121.243 121.223 0.057 0.000 2.191 202 L HA -0.008 4.330 4.340 -0.003 0.000 0.212 202 L C 2.748 179.695 176.870 0.128 0.000 1.103 202 L CA 0.288 55.184 54.840 0.093 0.000 0.769 202 L CB -0.360 41.734 42.059 0.058 0.000 0.908 202 L HN 0.223 nan 8.230 nan 0.000 0.438 203 L N -0.305 120.977 121.223 0.099 0.000 2.127 203 L HA -0.218 4.120 4.340 -0.003 0.000 0.211 203 L C 2.557 179.478 176.870 0.086 0.000 1.089 203 L CA 1.824 56.722 54.840 0.097 0.000 0.757 203 L CB -0.430 41.677 42.059 0.079 0.000 0.899 203 L HN 0.438 nan 8.230 nan 0.000 0.434 204 S N -2.730 113.014 115.700 0.073 0.000 2.540 204 S HA 0.005 4.473 4.470 -0.003 0.000 0.222 204 S C 1.718 176.349 174.600 0.051 0.000 1.008 204 S CA 0.219 58.452 58.200 0.055 0.000 0.939 204 S CB 0.383 63.609 63.200 0.044 0.000 0.865 204 S HN 0.391 nan 8.310 nan 0.000 0.499 205 S N -0.534 115.211 115.700 0.074 0.000 2.506 205 S HA 0.305 4.773 4.470 -0.003 0.000 0.219 205 S C -0.005 174.658 174.600 0.106 0.000 1.031 205 S CA -0.464 57.779 58.200 0.071 0.000 0.911 205 S CB -0.449 62.791 63.200 0.067 0.000 0.812 205 S HN 0.537 nan 8.310 nan 0.000 0.497 206 Y N 2.727 123.030 120.300 0.006 0.000 2.334 206 Y HA 0.600 5.149 4.550 -0.001 0.000 0.336 206 Y C 0.110 176.015 175.900 0.009 0.000 0.960 206 Y CA -1.100 57.004 58.100 0.007 0.000 1.164 206 Y CB 1.552 40.022 38.460 0.016 0.000 1.155 206 Y HN 0.170 nan 8.280 nan 0.000 0.478 207 S N 4.585 120.045 115.700 -0.400 0.000 2.555 207 S HA 0.334 4.802 4.470 -0.003 0.000 0.293 207 S C 1.115 175.581 174.600 -0.223 0.000 1.248 207 S CA 1.349 59.378 58.200 -0.285 0.000 1.096 207 S CB -0.690 62.317 63.200 -0.322 0.000 0.881 207 S HN 1.509 nan 8.310 nan 0.000 0.498 208 G N 3.002 111.781 108.800 -0.034 0.000 2.175 208 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.244 208 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.244 208 G C 0.244 175.262 174.900 0.196 0.000 0.982 208 G CA -0.034 45.094 45.100 0.047 0.000 0.641 208 G HN 1.474 nan 8.290 nan 0.000 0.527 209 A N 0.472 123.453 122.820 0.268 0.000 2.520 209 A HA 0.611 4.930 4.320 -0.003 0.000 0.245 209 A C 1.447 179.138 177.584 0.179 0.000 1.072 209 A CA 0.707 52.915 52.037 0.285 0.000 0.761 209 A CB -0.091 19.078 19.000 0.282 0.000 1.004 209 A HN 1.422 nan 8.150 nan 0.000 0.499 210 I N -0.421 120.250 120.570 0.170 0.000 4.327 210 I HA 0.581 4.749 4.170 -0.003 0.000 0.331 210 I C 0.631 176.810 176.117 0.103 0.000 1.348 210 I CA 0.250 61.624 61.300 0.124 0.000 1.152 210 I CB 0.180 38.255 38.000 0.125 0.000 1.151 210 I HN 0.758 nan 8.210 nan 0.000 0.410 211 G N 0.619 109.491 108.800 0.121 0.000 2.399 211 G HA2 0.344 4.302 3.960 -0.003 0.000 0.256 211 G HA3 0.344 4.302 3.960 -0.003 0.000 0.256 211 G C 0.009 174.980 174.900 0.118 0.000 1.236 211 G CA 0.201 45.359 45.100 0.097 0.000 0.914 211 G HN 0.195 nan 8.290 nan 0.000 0.482 212 V N -1.016 118.946 119.914 0.080 0.000 0.661 212 V HA -0.205 3.913 4.120 -0.003 0.000 0.092 212 V C 0.279 176.392 176.094 0.031 0.000 1.201 212 V CA 3.468 65.810 62.300 0.070 0.000 3.194 212 V CB -1.615 30.288 31.823 0.133 0.000 0.411 212 V HN 2.141 nan 8.190 nan 0.000 0.399 213 K N 0.377 120.814 120.400 0.063 0.000 2.589 213 K HA 0.570 4.888 4.320 -0.003 0.000 0.265 213 K C -0.559 176.082 176.600 0.069 0.000 0.935 213 K CA 0.193 56.509 56.287 0.048 0.000 0.850 213 K CB 2.038 34.563 32.500 0.042 0.000 1.372 213 K HN 1.026 nan 8.250 nan 0.000 0.420 214 T N -0.139 114.451 114.554 0.060 0.000 2.849 214 T HA 0.780 5.128 4.350 -0.003 0.000 0.284 214 T C 0.390 175.138 174.700 0.081 0.000 1.004 214 T CA -0.218 61.926 62.100 0.074 0.000 1.021 214 T CB 1.363 70.266 68.868 0.057 0.000 1.013 214 T HN 0.718 nan 8.240 nan 0.000 0.527 215 G N -0.021 108.843 108.800 0.107 0.000 2.667 215 G HA2 0.624 4.582 3.960 -0.003 0.000 0.298 215 G HA3 0.624 4.582 3.960 -0.003 0.000 0.298 215 G C -0.946 174.043 174.900 0.148 0.000 1.377 215 G CA -0.554 44.612 45.100 0.110 0.000 0.964 215 G HN 1.301 nan 8.290 nan 0.000 0.493 216 S N -0.609 115.165 115.700 0.124 0.000 2.625 216 S HA 0.970 5.438 4.470 -0.003 0.000 0.271 216 S C -0.284 174.354 174.600 0.062 0.000 1.161 216 S CA -0.129 58.150 58.200 0.131 0.000 0.820 216 S CB 1.913 65.229 63.200 0.193 0.000 1.137 216 S HN 2.445 nan 8.310 nan 0.000 0.470 217 G N 0.308 109.119 108.800 0.018 0.000 2.340 217 G HA2 0.492 4.450 3.960 -0.003 0.000 0.298 217 G HA3 0.492 4.450 3.960 -0.003 0.000 0.298 217 G C -2.881 171.997 174.900 -0.036 0.000 1.498 217 G CA -0.438 44.661 45.100 -0.001 0.000 0.847 217 G HN 0.514 nan 8.290 nan 0.000 0.594 218 P HA -0.091 nan 4.420 nan 0.000 0.216 218 P C 0.905 178.175 177.300 -0.050 0.000 1.150 218 P CA 1.587 64.661 63.100 -0.044 0.000 0.843 218 P CB 0.502 32.183 31.700 -0.032 0.000 0.787 219 E N -1.604 118.576 120.200 -0.032 0.000 2.526 219 E HA 0.283 4.632 4.350 -0.003 0.000 0.208 219 E C 1.549 178.138 176.600 -0.018 0.000 0.997 219 E CA 0.082 56.467 56.400 -0.026 0.000 0.961 219 E CB -0.346 29.349 29.700 -0.007 0.000 1.030 219 E HN 0.048 nan 8.360 nan 0.000 0.483 220 A N 0.868 123.679 122.820 -0.016 0.000 2.308 220 A HA 0.070 4.389 4.320 -0.003 0.000 0.217 220 A C 1.140 178.712 177.584 -0.020 0.000 1.216 220 A CA 0.154 52.195 52.037 0.007 0.000 0.864 220 A CB -0.229 18.790 19.000 0.033 0.000 0.902 220 A HN 0.114 nan 8.150 nan 0.000 0.499 221 K N -0.641 119.693 120.400 -0.110 0.000 2.279 221 K HA -0.284 4.035 4.320 -0.003 0.000 0.148 221 K C -0.657 175.763 176.600 -0.300 0.000 0.794 221 K CA 1.937 58.039 56.287 -0.310 0.000 0.699 221 K CB -1.372 30.965 32.500 -0.271 0.000 0.597 221 K HN 0.391 nan 8.250 nan 0.000 0.890 222 Y N 0.380 120.703 120.300 0.038 0.000 2.327 222 Y HA 0.386 4.934 4.550 -0.002 0.000 0.325 222 Y C 0.069 176.002 175.900 0.054 0.000 0.999 222 Y CA -1.427 56.699 58.100 0.043 0.000 1.195 222 Y CB 1.679 40.161 38.460 0.038 0.000 1.132 222 Y HN 0.400 nan 8.280 nan 0.000 0.455 223 C N 3.709 123.144 119.300 0.225 0.000 2.771 223 C HA 0.797 5.255 4.460 -0.003 0.000 0.333 223 C C -0.583 174.501 174.990 0.156 0.000 1.267 223 C CA -1.194 57.923 59.018 0.164 0.000 1.721 223 C CB 2.410 30.227 27.740 0.128 0.000 2.222 223 C HN 0.835 nan 8.230 nan 0.000 0.485 224 L N 1.286 122.605 121.223 0.160 0.000 2.641 224 L HA 0.488 4.826 4.340 -0.003 0.000 0.261 224 L C -1.646 175.329 176.870 0.175 0.000 0.926 224 L CA -0.189 54.757 54.840 0.177 0.000 0.917 224 L CB 1.668 43.852 42.059 0.209 0.000 1.361 224 L HN 0.530 nan 8.230 nan 0.000 0.417 225 V N 5.273 125.243 119.914 0.093 0.000 2.347 225 V HA 0.469 4.587 4.120 -0.003 0.000 0.280 225 V C -0.299 175.793 176.094 -0.004 0.000 1.021 225 V CA -0.345 61.920 62.300 -0.059 0.000 0.847 225 V CB 1.206 33.016 31.823 -0.022 0.000 0.990 225 V HN 0.524 nan 8.190 nan 0.000 0.444 226 F N 2.753 122.719 119.950 0.026 0.000 2.575 226 F HA 1.026 5.552 4.527 -0.001 0.000 0.330 226 F C -0.081 175.725 175.800 0.011 0.000 1.056 226 F CA -1.403 56.596 58.000 -0.001 0.000 0.964 226 F CB 1.896 40.856 39.000 -0.066 0.000 1.258 226 F HN 0.578 nan 8.300 nan 0.000 0.484 227 A N 1.020 123.987 122.820 0.245 0.000 2.566 227 A HA 0.918 5.236 4.320 -0.003 0.000 0.297 227 A C -1.639 176.089 177.584 0.240 0.000 1.059 227 A CA -0.220 51.931 52.037 0.191 0.000 0.691 227 A CB 1.123 20.195 19.000 0.120 0.000 1.282 227 A HN 2.026 nan 8.150 nan 0.000 0.401 228 A N 0.589 123.588 122.820 0.297 0.000 2.594 228 A HA 0.902 5.221 4.320 -0.003 0.000 0.295 228 A C -0.640 177.228 177.584 0.473 0.000 1.071 228 A CA -0.394 51.889 52.037 0.409 0.000 0.685 228 A CB 1.501 20.880 19.000 0.631 0.000 1.285 228 A HN 1.162 nan 8.150 nan 0.000 0.405 229 T N 1.456 116.213 114.554 0.338 0.000 2.841 229 T HA 0.639 4.987 4.350 -0.003 0.000 0.285 229 T C -0.548 174.208 174.700 0.092 0.000 0.991 229 T CA -0.298 61.964 62.100 0.270 0.000 0.966 229 T CB 1.004 69.970 68.868 0.162 0.000 0.962 229 T HN 0.583 nan 8.240 nan 0.000 0.438 230 R N 1.271 121.771 120.500 0.001 0.000 2.502 230 R HA 0.545 4.883 4.340 -0.003 0.000 0.298 230 R C 0.503 176.753 176.300 -0.084 0.000 1.018 230 R CA -0.650 55.302 56.100 -0.245 0.000 0.899 230 R CB 1.716 31.522 30.300 -0.824 0.000 1.181 230 R HN 0.967 nan 8.270 nan 0.000 0.444 231 G N 1.719 110.486 108.800 -0.055 0.000 2.386 231 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.295 231 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.295 231 G C 0.874 175.794 174.900 0.034 0.000 0.979 231 G CA 0.828 45.920 45.100 -0.013 0.000 1.193 231 G HN 1.163 nan 8.290 nan 0.000 0.508 232 G N -0.875 107.954 108.800 0.049 0.000 2.175 232 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.265 232 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.265 232 G C 0.367 175.326 174.900 0.098 0.000 0.979 232 G CA 1.482 46.621 45.100 0.064 0.000 0.663 232 G HN 1.364 nan 8.290 nan 0.000 0.533 233 K N 0.520 121.015 120.400 0.159 0.000 2.376 233 K HA 0.584 4.902 4.320 -0.003 0.000 0.257 233 K C -0.884 175.907 176.600 0.317 0.000 0.939 233 K CA -0.442 55.975 56.287 0.218 0.000 0.809 233 K CB 1.211 33.882 32.500 0.284 0.000 1.121 233 K HN 0.023 nan 8.250 nan 0.000 0.425 234 T N 2.928 117.595 114.554 0.187 0.000 2.786 234 T HA 0.313 4.661 4.350 -0.003 0.000 0.283 234 T C -0.800 173.919 174.700 0.032 0.000 0.992 234 T CA -0.560 61.643 62.100 0.172 0.000 0.954 234 T CB 1.316 70.257 68.868 0.121 0.000 0.934 234 T HN 0.248 nan 8.240 nan 0.000 0.440 235 V N 4.856 124.738 119.914 -0.052 0.000 2.435 235 V HA 0.616 4.734 4.120 -0.003 0.000 0.290 235 V C -0.174 175.907 176.094 -0.023 0.000 1.030 235 V CA -0.814 61.370 62.300 -0.192 0.000 0.881 235 V CB 1.634 33.114 31.823 -0.571 0.000 0.983 235 V HN 0.822 nan 8.190 nan 0.000 0.445 236 I N 3.113 123.655 120.570 -0.047 0.000 2.647 236 I HA 0.918 5.086 4.170 -0.003 0.000 0.295 236 I C 0.066 176.040 176.117 -0.238 0.000 1.078 236 I CA 0.107 61.353 61.300 -0.090 0.000 1.048 236 I CB 2.046 40.017 38.000 -0.048 0.000 1.239 236 I HN 0.780 nan 8.210 nan 0.000 0.421 237 G N 3.555 111.928 108.800 -0.710 0.000 2.548 237 G HA2 0.608 4.566 3.960 -0.003 0.000 0.301 237 G HA3 0.608 4.566 3.960 -0.003 0.000 0.301 237 G C -1.695 172.458 174.900 -1.244 0.000 1.349 237 G CA -0.455 44.138 45.100 -0.846 0.000 0.792 237 G HN 0.497 nan 8.290 nan 0.000 0.481 238 T N -0.147 114.105 114.554 -0.504 0.000 2.912 238 T HA 0.621 4.970 4.350 -0.003 0.000 0.299 238 T C -0.668 174.151 174.700 0.197 0.000 1.052 238 T CA -0.434 61.569 62.100 -0.161 0.000 0.996 238 T CB 1.683 70.539 68.868 -0.020 0.000 1.070 238 T HN 1.348 nan 8.240 nan 0.000 0.465 239 V N 1.394 121.477 119.914 0.282 0.000 2.444 239 V HA 0.782 4.901 4.120 -0.003 0.000 0.294 239 V C -1.165 175.036 176.094 0.178 0.000 1.022 239 V CA -0.993 61.463 62.300 0.261 0.000 0.850 239 V CB 1.296 33.275 31.823 0.259 0.000 0.992 239 V HN 0.575 nan 8.190 nan 0.000 0.426 240 L N 4.030 125.341 121.223 0.147 0.000 2.329 240 L HA 0.894 5.232 4.340 -0.003 0.000 0.279 240 L C 0.735 177.664 176.870 0.099 0.000 1.014 240 L CA 0.281 55.190 54.840 0.115 0.000 0.814 240 L CB 1.277 43.393 42.059 0.095 0.000 1.257 240 L HN 1.358 nan 8.230 nan 0.000 0.424 241 A N 2.426 125.300 122.820 0.089 0.000 2.578 241 A HA -0.147 4.171 4.320 -0.003 0.000 0.298 241 A C 0.560 178.191 177.584 0.078 0.000 1.472 241 A CA 0.914 52.989 52.037 0.064 0.000 0.734 241 A CB -1.858 17.166 19.000 0.040 0.000 1.091 241 A HN 0.680 nan 8.150 nan 0.000 0.426 242 S N -0.743 115.029 115.700 0.120 0.000 2.652 242 S HA 0.622 5.090 4.470 -0.003 0.000 0.270 242 S C 1.787 176.472 174.600 0.143 0.000 1.243 242 S CA 0.374 58.649 58.200 0.126 0.000 0.999 242 S CB 0.886 64.169 63.200 0.138 0.000 0.973 242 S HN 0.875 nan 8.310 nan 0.000 0.544 243 T N 2.331 116.957 114.554 0.120 0.000 2.569 243 T HA -0.018 4.330 4.350 -0.003 0.000 0.263 243 T C 0.827 175.661 174.700 0.225 0.000 1.074 243 T CA 1.620 63.791 62.100 0.118 0.000 1.176 243 T CB -0.480 68.436 68.868 0.081 0.000 0.863 243 T HN 0.826 nan 8.240 nan 0.000 0.410 244 S N -0.731 115.104 115.700 0.224 0.000 2.851 244 S HA 0.560 5.029 4.470 -0.003 0.000 0.317 244 S C 1.003 175.617 174.600 0.024 0.000 1.144 244 S CA -0.923 57.424 58.200 0.245 0.000 0.862 244 S CB 0.745 64.014 63.200 0.115 0.000 1.259 244 S HN 0.008 nan 8.310 nan 0.000 0.564 245 I N 1.895 122.324 120.570 -0.235 0.000 2.163 245 I HA 0.023 4.191 4.170 -0.003 0.000 0.240 245 I C -0.874 175.173 176.117 -0.117 0.000 1.081 245 I CA 0.723 61.841 61.300 -0.303 0.000 1.353 245 I CB -2.569 35.232 38.000 -0.332 0.000 1.054 245 I HN 0.476 nan 8.210 nan 0.000 0.407 246 P HA -0.117 nan 4.420 nan 0.000 0.215 246 P C 1.630 178.916 177.300 -0.023 0.000 1.153 246 P CA 1.912 64.990 63.100 -0.036 0.000 0.853 246 P CB -0.025 31.664 31.700 -0.019 0.000 0.788 247 A N -0.683 122.134 122.820 -0.005 0.000 1.902 247 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 247 A C 2.164 179.747 177.584 -0.001 0.000 1.181 247 A CA 1.461 53.503 52.037 0.008 0.000 0.623 247 A CB -1.671 17.352 19.000 0.038 0.000 0.818 247 A HN 0.178 nan 8.150 nan 0.000 0.443 248 L N 0.079 121.306 121.223 0.006 0.000 2.012 248 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 248 L C 2.196 179.043 176.870 -0.039 0.000 1.073 248 L CA 2.519 57.365 54.840 0.009 0.000 0.748 248 L CB -0.510 41.561 42.059 0.021 0.000 0.891 248 L HN 0.514 nan 8.230 nan 0.000 0.431 249 E N -1.253 118.915 120.200 -0.053 0.000 2.150 249 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 249 E C 2.241 178.779 176.600 -0.102 0.000 0.985 249 E CA 1.122 57.475 56.400 -0.077 0.000 0.814 249 E CB -0.134 29.539 29.700 -0.046 0.000 0.752 249 E HN 0.559 nan 8.360 nan 0.000 0.466 250 S N 0.750 116.408 115.700 -0.070 0.000 2.368 250 S HA -0.161 4.307 4.470 -0.003 0.000 0.224 250 S C 1.500 176.032 174.600 -0.114 0.000 1.029 250 S CA 1.315 59.474 58.200 -0.068 0.000 0.988 250 S CB -0.122 63.056 63.200 -0.038 0.000 0.838 250 S HN 0.138 nan 8.310 nan 0.000 0.462 251 D N 1.545 121.876 120.400 -0.116 0.000 2.097 251 D HA -0.006 4.632 4.640 -0.003 0.000 0.195 251 D C 2.271 178.396 176.300 -0.291 0.000 0.989 251 D CA 1.448 55.358 54.000 -0.149 0.000 0.827 251 D CB -0.736 40.019 40.800 -0.076 0.000 0.966 251 D HN 0.482 nan 8.370 nan 0.000 0.456 252 A N 0.207 122.799 122.820 -0.381 0.000 1.902 252 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 252 A C 2.375 179.479 177.584 -0.800 0.000 1.181 252 A CA 2.172 53.697 52.037 -0.852 0.000 0.623 252 A CB -0.948 17.560 19.000 -0.820 0.000 0.818 252 A HN 0.221 nan 8.150 nan 0.000 0.443 253 T N -0.079 114.195 114.554 -0.466 0.000 2.708 253 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 253 T C 1.959 176.569 174.700 -0.151 0.000 1.037 253 T CA 1.729 63.658 62.100 -0.286 0.000 1.146 253 T CB -0.195 68.654 68.868 -0.031 0.000 0.865 253 T HN 0.524 nan 8.240 nan 0.000 0.435 254 K N 0.433 120.734 120.400 -0.164 0.000 2.026 254 K HA 0.002 4.320 4.320 -0.003 0.000 0.208 254 K C 2.257 178.766 176.600 -0.152 0.000 1.048 254 K CA 1.208 57.423 56.287 -0.120 0.000 0.929 254 K CB -0.344 32.067 32.500 -0.148 0.000 0.713 254 K HN 0.336 nan 8.250 nan 0.000 0.439 255 I N 0.862 121.244 120.570 -0.313 0.000 2.226 255 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 255 I C 2.518 178.547 176.117 -0.146 0.000 1.100 255 I CA 1.260 62.359 61.300 -0.334 0.000 1.374 255 I CB -0.172 37.552 38.000 -0.461 0.000 1.057 255 I HN 0.198 nan 8.210 nan 0.000 0.413 256 M N 0.078 119.537 119.600 -0.234 0.000 2.117 256 M HA -0.219 4.259 4.480 -0.003 0.000 0.262 256 M C 1.972 178.364 176.300 0.154 0.000 1.065 256 M CA 2.027 57.255 55.300 -0.120 0.000 1.114 256 M CB -0.711 31.738 32.600 -0.251 0.000 1.361 256 M HN 0.298 nan 8.290 nan 0.000 0.408 257 N N -0.746 118.107 118.700 0.255 0.000 2.166 257 N HA -0.214 4.524 4.740 -0.003 0.000 0.186 257 N C 1.684 177.356 175.510 0.270 0.000 1.019 257 N CA 0.983 54.238 53.050 0.341 0.000 0.856 257 N CB -0.110 38.523 38.487 0.243 0.000 0.993 257 N HN 0.250 nan 8.380 nan 0.000 0.426 258 Y N 1.444 121.770 120.300 0.044 0.000 2.163 258 Y HA -0.022 4.525 4.550 -0.004 0.000 0.288 258 Y C 2.377 178.291 175.900 0.023 0.000 1.136 258 Y CA 1.500 59.617 58.100 0.027 0.000 1.147 258 Y CB -0.855 37.600 38.460 -0.009 0.000 0.987 258 Y HN -0.060 nan 8.280 nan 0.000 0.509 259 G N -0.915 107.832 108.800 -0.089 0.000 2.432 259 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.219 259 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.219 259 G C 1.446 176.218 174.900 -0.214 0.000 1.135 259 G CA 0.834 45.785 45.100 -0.247 0.000 0.767 259 G HN 0.399 nan 8.290 nan 0.000 0.550 260 F N 1.429 121.378 119.950 -0.002 0.000 2.325 260 F HA 0.221 4.747 4.527 -0.002 0.000 0.299 260 F C 2.790 178.580 175.800 -0.017 0.000 1.090 260 F CA 0.378 58.386 58.000 0.012 0.000 1.392 260 F CB -0.120 38.915 39.000 0.059 0.000 1.053 260 F HN 0.238 nan 8.300 nan 0.000 0.521 261 A N -0.758 122.139 122.820 0.128 0.000 2.072 261 A HA 0.123 4.441 4.320 -0.003 0.000 0.216 261 A C 1.143 178.714 177.584 -0.022 0.000 1.156 261 A CA 0.451 52.523 52.037 0.059 0.000 0.701 261 A CB -0.423 18.620 19.000 0.072 0.000 0.816 261 A HN 0.070 nan 8.150 nan 0.000 0.458 262 L N 0.000 121.155 121.223 -0.113 0.000 2.949 262 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 262 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 262 L CB 0.000 41.898 42.059 -0.269 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502