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 3bdn_1_B DATA FIRST_RESID 1 DATA SEQUENCE STKKKPLTQE QLEDARRLKA IYEKKKNELG LSQESVADKM GMGQSGVGAL DATA SEQUENCE FNGINALNAY NAALLAKILK VSVEEFSPSI AREIYEMYEA VSMQPSLRSE DATA SEQUENCE YEYPVFSHVQ AGMFSPELRT FTKGDAERWV STTKKASDSA FWLEVEGNSM DATA SEQUENCE TAPTGSKPSF PDGMLILVDP EQAVEPGDFC IARLGGDEFT FKKLIRGSGQ DATA SEQUENCE VFLQPLNPQY PMIPXXESCS VVGKVIASQW PEETFG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 T N 2.406 116.965 114.554 0.010 0.000 3.022 2 T HA 0.087 4.438 4.350 0.001 0.000 0.250 2 T C 1.629 176.335 174.700 0.008 0.000 1.060 2 T CA 0.539 62.645 62.100 0.009 0.000 1.013 2 T CB 0.166 69.039 68.868 0.009 0.000 0.982 2 T HN 0.590 nan 8.240 nan 0.000 0.508 3 K N 0.413 120.818 120.400 0.008 0.000 2.276 3 K HA 0.330 4.650 4.320 0.001 0.000 0.198 3 K C 0.861 177.465 176.600 0.007 0.000 1.052 3 K CA 0.264 56.556 56.287 0.007 0.000 0.984 3 K CB 0.545 33.049 32.500 0.007 0.000 0.836 3 K HN -0.035 nan 8.250 nan 0.000 0.490 4 K N 0.453 120.858 120.400 0.008 0.000 2.433 4 K HA 0.312 4.633 4.320 0.001 0.000 0.252 4 K C -1.282 175.323 176.600 0.009 0.000 1.015 4 K CA -0.885 55.406 56.287 0.008 0.000 0.860 4 K CB 1.775 34.279 32.500 0.007 0.000 1.359 4 K HN -0.207 nan 8.250 nan 0.000 0.452 5 K N 1.491 121.896 120.400 0.008 0.000 2.143 5 K HA 0.295 4.615 4.320 0.001 0.000 0.272 5 K C -1.779 174.826 176.600 0.008 0.000 1.001 5 K CA -1.474 54.818 56.287 0.008 0.000 0.915 5 K CB 1.053 33.557 32.500 0.006 0.000 1.047 5 K HN 0.553 nan 8.250 nan 0.000 0.458 6 P HA 0.203 nan 4.420 nan 0.000 0.198 6 P C -0.349 176.955 177.300 0.007 0.000 1.161 6 P CA -0.329 62.778 63.100 0.012 0.000 0.883 6 P CB 0.462 32.173 31.700 0.019 0.000 0.725 7 L N 0.282 121.509 121.223 0.007 0.000 2.149 7 L HA -0.111 4.230 4.340 0.001 0.000 0.464 7 L C 0.090 176.952 176.870 -0.014 0.000 1.003 7 L CA 0.084 54.919 54.840 -0.008 0.000 1.247 7 L CB -1.049 41.000 42.059 -0.016 0.000 1.117 7 L HN 0.618 nan 8.230 nan 0.000 0.567 8 T N 1.426 115.963 114.554 -0.029 0.000 2.726 8 T HA 0.296 4.647 4.350 0.001 0.000 0.294 8 T C 0.891 175.562 174.700 -0.047 0.000 1.013 8 T CA 0.207 62.291 62.100 -0.027 0.000 0.996 8 T CB 0.959 69.811 68.868 -0.027 0.000 1.016 8 T HN 0.683 nan 8.240 nan 0.000 0.529 9 Q N -0.063 119.713 119.800 -0.040 0.000 2.163 9 Q HA 0.011 4.352 4.340 0.001 0.000 0.198 9 Q C 1.965 177.938 176.000 -0.046 0.000 0.954 9 Q CA 0.875 56.657 55.803 -0.035 0.000 0.851 9 Q CB -0.288 28.434 28.738 -0.027 0.000 0.928 9 Q HN 0.769 nan 8.270 nan 0.000 0.459 10 E N 1.250 121.410 120.200 -0.067 0.000 2.358 10 E HA -0.094 4.257 4.350 0.001 0.000 0.195 10 E C 1.747 178.278 176.600 -0.115 0.000 1.010 10 E CA 0.227 56.582 56.400 -0.075 0.000 0.856 10 E CB 0.294 29.950 29.700 -0.073 0.000 0.795 10 E HN 0.386 nan 8.360 nan 0.000 0.504 11 Q N -0.035 119.674 119.800 -0.152 0.000 2.167 11 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 11 Q C 2.251 178.199 176.000 -0.086 0.000 0.970 11 Q CA 0.758 56.461 55.803 -0.166 0.000 0.855 11 Q CB 0.190 28.822 28.738 -0.177 0.000 0.911 11 Q HN 0.288 nan 8.270 nan 0.000 0.438 12 L N 0.163 121.354 121.223 -0.054 0.000 2.023 12 L HA -0.152 4.188 4.340 0.001 0.000 0.205 12 L C 2.252 179.120 176.870 -0.003 0.000 1.073 12 L CA 0.933 55.762 54.840 -0.019 0.000 0.745 12 L CB -0.527 41.527 42.059 -0.008 0.000 0.900 12 L HN 0.249 nan 8.230 nan 0.000 0.435 13 E N 0.335 120.529 120.200 -0.010 0.000 2.208 13 E HA -0.276 4.075 4.350 0.001 0.000 0.202 13 E C 1.631 178.244 176.600 0.021 0.000 1.014 13 E CA 1.568 57.973 56.400 0.008 0.000 0.819 13 E CB -0.162 29.538 29.700 -0.001 0.000 0.735 13 E HN 0.515 nan 8.360 nan 0.000 0.469 14 D N -0.252 120.149 120.400 0.001 0.000 2.120 14 D HA -0.013 4.628 4.640 0.001 0.000 0.202 14 D C 1.830 178.190 176.300 0.100 0.000 0.972 14 D CA 1.202 55.218 54.000 0.026 0.000 0.837 14 D CB -0.199 40.580 40.800 -0.034 0.000 0.989 14 D HN 0.134 nan 8.370 nan 0.000 0.469 15 A N 1.097 123.951 122.820 0.057 0.000 2.015 15 A HA -0.155 4.166 4.320 0.001 0.000 0.219 15 A C 2.111 179.761 177.584 0.110 0.000 1.163 15 A CA 0.923 52.994 52.037 0.057 0.000 0.646 15 A CB -0.259 18.746 19.000 0.009 0.000 0.806 15 A HN 0.022 nan 8.150 nan 0.000 0.448 16 R N -0.066 120.492 120.500 0.097 0.000 2.078 16 R HA -0.111 4.230 4.340 0.001 0.000 0.224 16 R C 2.280 178.660 176.300 0.134 0.000 1.149 16 R CA 1.660 57.825 56.100 0.107 0.000 0.916 16 R CB -0.629 29.715 30.300 0.074 0.000 0.821 16 R HN 0.469 nan 8.270 nan 0.000 0.434 17 R N 0.514 121.090 120.500 0.125 0.000 2.178 17 R HA -0.229 4.112 4.340 0.001 0.000 0.257 17 R C 2.442 178.865 176.300 0.204 0.000 1.163 17 R CA 2.176 58.366 56.100 0.149 0.000 0.981 17 R CB -0.546 29.838 30.300 0.140 0.000 0.878 17 R HN 0.323 nan 8.270 nan 0.000 0.454 18 L N 0.970 122.338 121.223 0.241 0.000 1.961 18 L HA -0.177 4.164 4.340 0.001 0.000 0.210 18 L C 2.225 179.253 176.870 0.264 0.000 1.072 18 L CA 2.069 57.030 54.840 0.203 0.000 0.749 18 L CB -0.662 41.454 42.059 0.095 0.000 0.889 18 L HN 0.116 nan 8.230 nan 0.000 0.432 19 K N -0.549 120.052 120.400 0.336 0.000 2.030 19 K HA -0.340 3.980 4.320 0.001 0.000 0.222 19 K C 1.991 178.711 176.600 0.201 0.000 1.056 19 K CA 2.331 58.828 56.287 0.348 0.000 0.957 19 K CB -0.641 31.997 32.500 0.231 0.000 0.727 19 K HN 0.555 nan 8.250 nan 0.000 0.452 20 A N 0.771 123.674 122.820 0.138 0.000 1.986 20 A HA -0.190 4.131 4.320 0.001 0.000 0.220 20 A C 2.085 179.710 177.584 0.068 0.000 1.171 20 A CA 1.832 53.919 52.037 0.082 0.000 0.640 20 A CB -0.572 18.471 19.000 0.072 0.000 0.811 20 A HN 0.439 nan 8.150 nan 0.000 0.451 21 I N -2.303 118.331 120.570 0.107 0.000 2.500 21 I HA -0.160 4.011 4.170 0.001 0.000 0.252 21 I C 2.336 178.498 176.117 0.074 0.000 1.142 21 I CA 1.056 62.404 61.300 0.080 0.000 1.451 21 I CB -0.254 37.801 38.000 0.093 0.000 1.093 21 I HN 0.559 nan 8.210 nan 0.000 0.430 22 Y N 2.356 122.663 120.300 0.011 0.000 2.224 22 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 22 Y C 2.356 178.200 175.900 -0.094 0.000 1.146 22 Y CA 1.376 59.450 58.100 -0.044 0.000 1.182 22 Y CB -0.147 38.226 38.460 -0.146 0.000 0.983 22 Y HN 0.129 nan 8.280 nan 0.000 0.524 23 E N 0.990 121.000 120.200 -0.316 0.000 2.021 23 E HA -0.235 4.115 4.350 0.001 0.000 0.200 23 E C 1.930 178.332 176.600 -0.331 0.000 1.015 23 E CA 1.718 57.895 56.400 -0.373 0.000 0.824 23 E CB -0.500 29.107 29.700 -0.154 0.000 0.762 23 E HN 0.458 nan 8.360 nan 0.000 0.454 24 K N 0.768 121.058 120.400 -0.182 0.000 2.280 24 K HA -0.096 4.224 4.320 0.001 0.000 0.202 24 K C 1.952 178.473 176.600 -0.132 0.000 1.047 24 K CA 0.875 57.087 56.287 -0.125 0.000 0.942 24 K CB -0.053 32.409 32.500 -0.063 0.000 0.739 24 K HN -0.031 nan 8.250 nan 0.000 0.457 25 K N 0.911 121.209 120.400 -0.169 0.000 2.244 25 K HA 0.016 4.336 4.320 0.001 0.000 0.200 25 K C 1.834 178.354 176.600 -0.135 0.000 1.052 25 K CA 0.634 56.852 56.287 -0.114 0.000 0.980 25 K CB 0.156 32.623 32.500 -0.055 0.000 0.838 25 K HN 0.151 nan 8.250 nan 0.000 0.481 26 K N 0.737 120.986 120.400 -0.253 0.000 2.074 26 K HA -0.150 4.170 4.320 0.001 0.000 0.209 26 K C 1.416 177.936 176.600 -0.134 0.000 1.048 26 K CA 1.799 57.966 56.287 -0.199 0.000 0.926 26 K CB -0.575 31.718 32.500 -0.345 0.000 0.713 26 K HN 0.113 nan 8.250 nan 0.000 0.444 27 N N 1.384 119.991 118.700 -0.155 0.000 2.027 27 N HA -0.306 4.435 4.740 0.001 0.000 0.200 27 N C 2.016 177.485 175.510 -0.069 0.000 1.042 27 N CA 2.108 55.097 53.050 -0.102 0.000 0.871 27 N CB -0.298 38.129 38.487 -0.100 0.000 1.063 27 N HN 0.403 nan 8.380 nan 0.000 0.438 28 E N 1.004 121.166 120.200 -0.064 0.000 2.070 28 E HA -0.170 4.181 4.350 0.001 0.000 0.197 28 E C 1.346 177.928 176.600 -0.030 0.000 1.004 28 E CA 1.483 57.858 56.400 -0.041 0.000 0.805 28 E CB -0.005 29.674 29.700 -0.035 0.000 0.744 28 E HN 0.359 nan 8.360 nan 0.000 0.451 29 L N -1.058 120.147 121.223 -0.031 0.000 2.858 29 L HA 0.429 4.769 4.340 0.001 0.000 0.251 29 L C 0.713 177.575 176.870 -0.012 0.000 1.149 29 L CA 0.220 55.051 54.840 -0.015 0.000 0.955 29 L CB 0.981 43.037 42.059 -0.005 0.000 1.289 29 L HN 0.219 nan 8.230 nan 0.000 0.542 30 G N 1.503 110.289 108.800 -0.023 0.000 2.540 30 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 30 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 30 G C -0.684 174.216 174.900 0.001 0.000 0.993 30 G CA -0.115 44.975 45.100 -0.017 0.000 1.327 30 G HN 0.165 nan 8.290 nan 0.000 0.485 31 L N 0.346 121.573 121.223 0.007 0.000 2.434 31 L HA 0.930 5.270 4.340 0.001 0.000 0.260 31 L C 0.126 177.068 176.870 0.121 0.000 0.983 31 L CA -0.902 53.976 54.840 0.063 0.000 0.820 31 L CB 2.394 44.510 42.059 0.094 0.000 1.361 31 L HN 0.504 nan 8.230 nan 0.000 0.410 32 S N -0.574 115.210 115.700 0.139 0.000 2.705 32 S HA 0.340 4.811 4.470 0.001 0.000 0.280 32 S C 0.163 174.806 174.600 0.072 0.000 1.174 32 S CA -0.460 57.832 58.200 0.154 0.000 0.823 32 S CB 1.984 65.233 63.200 0.081 0.000 1.162 32 S HN 0.759 nan 8.310 nan 0.000 0.487 33 Q N 0.755 120.560 119.800 0.008 0.000 1.985 33 Q HA -0.173 4.168 4.340 0.001 0.000 0.207 33 Q C 1.861 177.859 176.000 -0.003 0.000 0.996 33 Q CA 2.181 57.963 55.803 -0.035 0.000 0.851 33 Q CB -0.369 28.343 28.738 -0.043 0.000 0.921 33 Q HN 0.799 nan 8.270 nan 0.000 0.418 34 E N 0.727 120.930 120.200 0.004 0.000 2.209 34 E HA -0.181 4.170 4.350 0.001 0.000 0.196 34 E C 1.926 178.531 176.600 0.009 0.000 0.993 34 E CA 1.631 58.035 56.400 0.006 0.000 0.819 34 E CB -0.357 29.347 29.700 0.007 0.000 0.745 34 E HN 0.339 nan 8.360 nan 0.000 0.477 35 S N 1.331 117.042 115.700 0.018 0.000 2.368 35 S HA -0.111 4.359 4.470 0.001 0.000 0.224 35 S C 2.274 176.885 174.600 0.017 0.000 1.029 35 S CA 1.146 59.358 58.200 0.021 0.000 0.988 35 S CB -0.884 62.336 63.200 0.033 0.000 0.838 35 S HN 0.141 nan 8.310 nan 0.000 0.462 36 V N 3.576 123.502 119.914 0.019 0.000 2.215 36 V HA -0.226 3.895 4.120 0.001 0.000 0.246 36 V C 3.125 179.213 176.094 -0.009 0.000 1.047 36 V CA 1.896 64.200 62.300 0.006 0.000 0.999 36 V CB -1.863 29.961 31.823 0.001 0.000 0.635 36 V HN 0.673 nan 8.190 nan 0.000 0.450 37 A N 0.258 123.072 122.820 -0.010 0.000 1.913 37 A HA -0.472 3.849 4.320 0.001 0.000 0.236 37 A C 1.997 179.577 177.584 -0.006 0.000 1.760 37 A CA 3.143 55.174 52.037 -0.010 0.000 0.740 37 A CB -1.213 17.785 19.000 -0.004 0.000 0.847 37 A HN 0.696 nan 8.150 nan 0.000 0.508 38 D N -1.579 118.820 120.400 -0.001 0.000 2.289 38 D HA 0.011 4.652 4.640 0.001 0.000 0.207 38 D C 1.638 177.939 176.300 0.002 0.000 0.966 38 D CA 0.976 54.977 54.000 0.002 0.000 0.868 38 D CB -0.131 40.672 40.800 0.005 0.000 0.943 38 D HN 0.517 nan 8.370 nan 0.000 0.514 39 K N -0.466 119.933 120.400 -0.002 0.000 2.522 39 K HA 0.107 4.428 4.320 0.001 0.000 0.194 39 K C 1.261 177.855 176.600 -0.010 0.000 1.026 39 K CA 0.223 56.509 56.287 -0.003 0.000 1.119 39 K CB 0.191 32.690 32.500 -0.001 0.000 0.856 39 K HN 0.401 nan 8.250 nan 0.000 0.513 40 M N -4.658 114.935 119.600 -0.012 0.000 2.463 40 M HA 0.317 4.797 4.480 0.001 0.000 0.201 40 M C 0.809 177.116 176.300 0.010 0.000 1.799 40 M CA 0.353 55.642 55.300 -0.019 0.000 1.094 40 M CB 1.128 33.695 32.600 -0.055 0.000 1.408 40 M HN -0.090 nan 8.290 nan 0.000 0.581 41 G N 2.425 111.232 108.800 0.012 0.000 3.669 41 G HA2 0.364 4.325 3.960 0.001 0.000 0.230 41 G HA3 0.364 4.325 3.960 0.001 0.000 0.230 41 G C -0.638 174.277 174.900 0.024 0.000 2.671 41 G CA 0.027 45.144 45.100 0.028 0.000 0.975 41 G HN 0.672 nan 8.290 nan 0.000 0.448 42 M N -1.783 117.824 119.600 0.012 0.000 3.643 42 M HA 0.755 5.235 4.480 0.001 0.000 0.321 42 M C -0.141 176.161 176.300 0.003 0.000 1.394 42 M CA -0.528 54.777 55.300 0.009 0.000 0.893 42 M CB 0.421 33.025 32.600 0.007 0.000 1.901 42 M HN 0.620 nan 8.290 nan 0.000 0.513 43 G N -0.349 108.453 108.800 0.002 0.000 2.521 43 G HA2 0.414 4.374 3.960 0.001 0.000 0.323 43 G HA3 0.414 4.374 3.960 0.001 0.000 0.323 43 G C -0.018 174.881 174.900 -0.002 0.000 1.211 43 G CA -0.306 44.795 45.100 0.001 0.000 0.979 43 G HN 0.833 nan 8.290 nan 0.000 0.490 44 Q N 0.168 119.968 119.800 -0.001 0.000 2.045 44 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 44 Q C 2.501 178.501 176.000 -0.000 0.000 0.991 44 Q CA 2.648 58.450 55.803 -0.001 0.000 0.851 44 Q CB -0.636 28.102 28.738 0.000 0.000 0.911 44 Q HN 0.870 nan 8.270 nan 0.000 0.418 45 S N -1.290 114.410 115.700 0.001 0.000 4.068 45 S HA -0.356 4.115 4.470 0.001 0.000 0.537 45 S C 1.572 176.174 174.600 0.003 0.000 1.015 45 S CA 2.392 60.593 58.200 0.002 0.000 3.453 45 S CB -1.945 61.255 63.200 0.001 0.000 2.268 45 S HN 0.678 nan 8.310 nan 0.000 0.463 46 G N 0.796 109.595 108.800 -0.002 0.000 2.682 46 G HA2 0.378 4.339 3.960 0.001 0.000 0.221 46 G HA3 0.378 4.339 3.960 0.001 0.000 0.221 46 G C 1.250 176.155 174.900 0.008 0.000 1.386 46 G CA 1.482 46.581 45.100 -0.002 0.000 0.909 46 G HN 1.450 nan 8.290 nan 0.000 0.558 47 V N 1.103 121.005 119.914 -0.020 0.000 0.638 47 V HA -0.381 3.740 4.120 0.001 0.000 0.092 47 V C 2.760 178.939 176.094 0.143 0.000 1.438 47 V CA 3.018 65.314 62.300 -0.007 0.000 3.263 47 V CB -1.750 30.098 31.823 0.041 0.000 0.519 47 V HN 0.769 nan 8.190 nan 0.000 0.523 48 G N -0.794 108.153 108.800 0.244 0.000 2.418 48 G HA2 -0.068 3.893 3.960 0.001 0.000 0.217 48 G HA3 -0.068 3.893 3.960 0.001 0.000 0.217 48 G C 1.625 176.650 174.900 0.208 0.000 1.158 48 G CA 2.032 47.339 45.100 0.345 0.000 0.771 48 G HN 1.336 nan 8.290 nan 0.000 0.545 49 A N 0.718 123.587 122.820 0.082 0.000 1.954 49 A HA -0.152 4.168 4.320 0.001 0.000 0.222 49 A C 2.432 180.024 177.584 0.014 0.000 1.199 49 A CA 1.883 53.941 52.037 0.034 0.000 0.657 49 A CB -0.469 18.536 19.000 0.008 0.000 0.823 49 A HN 0.416 nan 8.150 nan 0.000 0.463 50 L N -2.584 118.614 121.223 -0.041 0.000 1.982 50 L HA -0.089 4.252 4.340 0.001 0.000 0.206 50 L C 2.481 179.291 176.870 -0.099 0.000 1.078 50 L CA 1.453 56.210 54.840 -0.139 0.000 0.749 50 L CB -1.000 40.875 42.059 -0.306 0.000 0.894 50 L HN 0.352 nan 8.230 nan 0.000 0.436 51 F N 0.828 120.740 119.950 -0.063 0.000 2.085 51 F HA -0.322 4.205 4.527 0.001 0.000 0.299 51 F C 2.527 178.315 175.800 -0.019 0.000 1.096 51 F CA 1.757 59.729 58.000 -0.047 0.000 1.227 51 F CB -0.884 38.069 39.000 -0.079 0.000 0.983 51 F HN 0.179 nan 8.300 nan 0.000 0.482 52 N N -0.658 118.163 118.700 0.201 0.000 2.188 52 N HA 0.004 4.745 4.740 0.001 0.000 0.184 52 N C 1.709 177.254 175.510 0.059 0.000 1.018 52 N CA 1.544 54.659 53.050 0.107 0.000 0.858 52 N CB -0.373 38.162 38.487 0.081 0.000 0.989 52 N HN 0.375 nan 8.380 nan 0.000 0.426 53 G N -0.430 108.392 108.800 0.037 0.000 2.141 53 G HA2 -0.178 3.783 3.960 0.001 0.000 0.164 53 G HA3 -0.178 3.783 3.960 0.001 0.000 0.164 53 G C 0.812 175.714 174.900 0.003 0.000 1.009 53 G CA 0.212 45.317 45.100 0.009 0.000 0.677 53 G HN 0.279 nan 8.290 nan 0.000 0.508 54 I N -0.173 120.402 120.570 0.008 0.000 2.206 54 I HA 0.069 4.239 4.170 0.001 0.000 0.239 54 I C 1.383 177.498 176.117 -0.003 0.000 1.078 54 I CA 0.752 62.056 61.300 0.006 0.000 1.367 54 I CB -0.205 37.802 38.000 0.012 0.000 1.078 54 I HN 0.143 nan 8.210 nan 0.000 0.413 55 N N 0.611 119.305 118.700 -0.010 0.000 2.492 55 N HA 0.546 5.287 4.740 0.001 0.000 0.289 55 N C -0.695 174.796 175.510 -0.032 0.000 1.133 55 N CA -0.265 52.774 53.050 -0.018 0.000 0.961 55 N CB 1.440 39.916 38.487 -0.018 0.000 1.186 55 N HN 0.190 nan 8.380 nan 0.000 0.493 56 A N 0.903 123.704 122.820 -0.031 0.000 2.295 56 A HA 0.629 4.949 4.320 0.001 0.000 0.318 56 A C -0.563 176.997 177.584 -0.041 0.000 1.134 56 A CA -0.598 51.412 52.037 -0.045 0.000 0.827 56 A CB 0.151 19.121 19.000 -0.049 0.000 1.136 56 A HN 0.645 nan 8.150 nan 0.000 0.493 57 L N 0.335 121.530 121.223 -0.047 0.000 2.395 57 L HA 0.416 4.757 4.340 0.001 0.000 0.269 57 L C 0.435 177.303 176.870 -0.002 0.000 1.133 57 L CA -0.608 54.211 54.840 -0.035 0.000 0.812 57 L CB 0.404 42.443 42.059 -0.033 0.000 1.125 57 L HN 0.688 nan 8.230 nan 0.000 0.452 58 N N 1.933 120.644 118.700 0.019 0.000 2.406 58 N HA 0.150 4.891 4.740 0.001 0.000 0.251 58 N C 1.092 176.651 175.510 0.082 0.000 1.069 58 N CA 0.398 53.487 53.050 0.066 0.000 0.947 58 N CB 1.659 40.211 38.487 0.109 0.000 1.111 58 N HN 0.993 nan 8.380 nan 0.000 0.497 59 A N 4.677 127.546 122.820 0.082 0.000 1.969 59 A HA -0.303 4.018 4.320 0.001 0.000 0.223 59 A C 1.743 179.404 177.584 0.129 0.000 1.218 59 A CA 1.812 53.903 52.037 0.089 0.000 0.667 59 A CB -1.139 17.911 19.000 0.083 0.000 0.826 59 A HN 0.917 nan 8.150 nan 0.000 0.472 60 Y N 1.219 121.534 120.300 0.024 0.000 2.145 60 Y HA -0.207 4.344 4.550 0.001 0.000 0.286 60 Y C 2.176 178.090 175.900 0.023 0.000 1.145 60 Y CA 2.094 60.209 58.100 0.024 0.000 1.148 60 Y CB -0.391 38.078 38.460 0.014 0.000 0.981 60 Y HN 0.357 nan 8.280 nan 0.000 0.507 61 N N 0.688 119.270 118.700 -0.197 0.000 2.142 61 N HA -0.132 4.608 4.740 0.001 0.000 0.186 61 N C 2.082 177.482 175.510 -0.183 0.000 1.023 61 N CA 1.438 54.307 53.050 -0.302 0.000 0.852 61 N CB -0.841 37.556 38.487 -0.150 0.000 0.998 61 N HN 0.521 nan 8.380 nan 0.000 0.424 62 A N 1.141 123.930 122.820 -0.052 0.000 1.958 62 A HA -0.113 4.208 4.320 0.001 0.000 0.221 62 A C 2.271 179.907 177.584 0.087 0.000 1.178 62 A CA 2.097 54.177 52.037 0.072 0.000 0.642 62 A CB -0.773 18.349 19.000 0.204 0.000 0.816 62 A HN 0.340 nan 8.150 nan 0.000 0.453 63 A N -1.389 121.439 122.820 0.014 0.000 2.119 63 A HA 0.202 4.522 4.320 0.001 0.000 0.217 63 A C 1.858 179.406 177.584 -0.059 0.000 1.153 63 A CA 1.242 53.292 52.037 0.021 0.000 0.692 63 A CB -0.280 18.749 19.000 0.048 0.000 0.799 63 A HN 0.372 nan 8.150 nan 0.000 0.458 64 L N -1.223 119.897 121.223 -0.172 0.000 2.034 64 L HA 0.027 4.368 4.340 0.001 0.000 0.203 64 L C 2.305 179.108 176.870 -0.111 0.000 1.074 64 L CA 1.109 55.847 54.840 -0.170 0.000 0.748 64 L CB -1.580 40.323 42.059 -0.259 0.000 0.905 64 L HN 0.250 nan 8.230 nan 0.000 0.439 65 L N 0.138 121.277 121.223 -0.141 0.000 1.997 65 L HA -0.252 4.089 4.340 0.001 0.000 0.216 65 L C 2.648 179.423 176.870 -0.158 0.000 1.074 65 L CA 2.217 56.954 54.840 -0.172 0.000 0.763 65 L CB -1.247 40.639 42.059 -0.288 0.000 0.890 65 L HN 0.295 nan 8.230 nan 0.000 0.434 66 A N -1.228 121.513 122.820 -0.132 0.000 1.908 66 A HA -0.262 4.058 4.320 0.001 0.000 0.218 66 A C 2.343 179.923 177.584 -0.007 0.000 1.181 66 A CA 1.955 53.960 52.037 -0.053 0.000 0.627 66 A CB -0.494 18.611 19.000 0.176 0.000 0.818 66 A HN 0.415 nan 8.150 nan 0.000 0.445 67 K N -0.699 119.701 120.400 0.000 0.000 2.063 67 K HA -0.143 4.178 4.320 0.001 0.000 0.208 67 K C 1.786 178.384 176.600 -0.002 0.000 1.048 67 K CA 1.448 57.739 56.287 0.006 0.000 0.928 67 K CB -0.362 32.138 32.500 -0.001 0.000 0.713 67 K HN 0.425 nan 8.250 nan 0.000 0.442 68 I N 1.075 121.634 120.570 -0.018 0.000 2.315 68 I HA -0.192 3.979 4.170 0.001 0.000 0.248 68 I C 1.902 178.021 176.117 0.004 0.000 1.117 68 I CA 1.097 62.392 61.300 -0.007 0.000 1.404 68 I CB -0.850 37.142 38.000 -0.014 0.000 1.071 68 I HN 0.153 nan 8.210 nan 0.000 0.419 69 L N 1.166 122.382 121.223 -0.012 0.000 2.650 69 L HA -0.016 4.325 4.340 0.001 0.000 0.235 69 L C 0.765 177.640 176.870 0.008 0.000 1.149 69 L CA 0.484 55.324 54.840 0.000 0.000 0.887 69 L CB -0.567 41.470 42.059 -0.038 0.000 1.021 69 L HN 0.325 nan 8.230 nan 0.000 0.441 70 K N -1.059 119.348 120.400 0.011 0.000 3.426 70 K HA -0.179 4.142 4.320 0.001 0.000 0.315 70 K C 0.140 176.756 176.600 0.028 0.000 1.293 70 K CA 1.086 57.383 56.287 0.017 0.000 0.955 70 K CB -2.412 30.095 32.500 0.013 0.000 1.238 70 K HN 0.415 nan 8.250 nan 0.000 0.441 71 V N -3.651 116.286 119.914 0.038 0.000 3.158 71 V HA 0.744 4.865 4.120 0.001 0.000 0.311 71 V C 1.257 177.413 176.094 0.105 0.000 1.181 71 V CA -0.211 62.128 62.300 0.064 0.000 1.054 71 V CB 1.961 33.826 31.823 0.070 0.000 1.085 71 V HN 0.234 nan 8.190 nan 0.000 0.446 72 S N 0.258 116.033 115.700 0.125 0.000 2.463 72 S HA 0.271 4.742 4.470 0.001 0.000 0.241 72 S C 0.788 175.549 174.600 0.268 0.000 1.299 72 S CA 0.859 59.144 58.200 0.141 0.000 0.979 72 S CB 0.657 63.910 63.200 0.088 0.000 0.950 72 S HN 1.116 nan 8.310 nan 0.000 0.516 73 V N 0.356 120.353 119.914 0.138 0.000 3.219 73 V HA 0.195 4.316 4.120 0.001 0.000 0.240 73 V C 2.444 178.314 176.094 -0.373 0.000 1.222 73 V CA 0.717 62.967 62.300 -0.083 0.000 1.181 73 V CB -0.952 30.759 31.823 -0.187 0.000 0.941 73 V HN 0.715 nan 8.190 nan 0.000 0.471 74 E N 0.963 121.064 120.200 -0.165 0.000 2.118 74 E HA -0.213 4.138 4.350 0.001 0.000 0.195 74 E C 2.081 178.629 176.600 -0.086 0.000 0.992 74 E CA 1.428 57.733 56.400 -0.158 0.000 0.804 74 E CB -0.181 29.462 29.700 -0.096 0.000 0.741 74 E HN 0.588 nan 8.360 nan 0.000 0.458 75 E N -0.613 119.604 120.200 0.028 0.000 2.147 75 E HA -0.218 4.133 4.350 0.001 0.000 0.199 75 E C 1.814 178.531 176.600 0.195 0.000 1.005 75 E CA 1.577 58.047 56.400 0.116 0.000 0.810 75 E CB -0.181 29.615 29.700 0.161 0.000 0.736 75 E HN 0.491 nan 8.360 nan 0.000 0.460 76 F N -1.387 118.570 119.950 0.013 0.000 2.557 76 F HA 0.357 4.884 4.527 0.001 0.000 0.278 76 F C 0.691 176.489 175.800 -0.002 0.000 1.051 76 F CA -0.377 57.631 58.000 0.013 0.000 1.357 76 F CB 0.410 39.420 39.000 0.018 0.000 1.104 76 F HN -0.231 nan 8.300 nan 0.000 0.654 77 S N 1.870 117.006 115.700 -0.939 0.000 2.619 77 S HA 0.535 5.006 4.470 0.001 0.000 0.280 77 S C -2.433 171.877 174.600 -0.483 0.000 1.150 77 S CA -1.334 56.506 58.200 -0.601 0.000 0.978 77 S CB 1.804 64.636 63.200 -0.614 0.000 1.041 77 S HN -0.062 nan 8.310 nan 0.000 0.485 78 P HA 0.137 nan 4.420 nan 0.000 0.215 78 P C 1.418 178.617 177.300 -0.168 0.000 1.144 78 P CA 0.599 63.584 63.100 -0.192 0.000 0.874 78 P CB -0.058 31.565 31.700 -0.128 0.000 0.796 79 S N 0.832 116.453 115.700 -0.132 0.000 2.378 79 S HA -0.179 4.292 4.470 0.001 0.000 0.229 79 S C 1.952 176.490 174.600 -0.104 0.000 1.052 79 S CA 1.537 59.681 58.200 -0.095 0.000 1.084 79 S CB -1.246 61.924 63.200 -0.049 0.000 0.950 79 S HN -0.008 nan 8.310 nan 0.000 0.440 80 I N 2.362 122.854 120.570 -0.129 0.000 2.087 80 I HA -0.290 3.881 4.170 0.001 0.000 0.240 80 I C 2.801 178.867 176.117 -0.084 0.000 1.054 80 I CA 1.579 62.816 61.300 -0.105 0.000 1.311 80 I CB -2.077 35.827 38.000 -0.161 0.000 1.024 80 I HN 0.288 nan 8.210 nan 0.000 0.402 81 A N 0.694 123.440 122.820 -0.124 0.000 1.881 81 A HA -0.354 3.967 4.320 0.001 0.000 0.219 81 A C 2.481 180.042 177.584 -0.039 0.000 1.215 81 A CA 2.992 54.987 52.037 -0.071 0.000 0.648 81 A CB -0.849 18.085 19.000 -0.110 0.000 0.832 81 A HN 0.381 nan 8.150 nan 0.000 0.455 82 R N -0.043 120.371 120.500 -0.143 0.000 2.094 82 R HA -0.197 4.144 4.340 0.001 0.000 0.239 82 R C 2.161 178.421 176.300 -0.067 0.000 1.137 82 R CA 2.344 58.314 56.100 -0.217 0.000 0.943 82 R CB -0.717 29.337 30.300 -0.409 0.000 0.850 82 R HN 0.752 nan 8.270 nan 0.000 0.433 83 E N -0.173 119.997 120.200 -0.050 0.000 2.026 83 E HA -0.245 4.106 4.350 0.001 0.000 0.206 83 E C 1.870 178.501 176.600 0.051 0.000 1.028 83 E CA 2.258 58.660 56.400 0.004 0.000 0.845 83 E CB -0.192 29.517 29.700 0.015 0.000 0.772 83 E HN 0.284 nan 8.360 nan 0.000 0.462 84 I N 0.319 120.927 120.570 0.063 0.000 2.065 84 I HA -0.352 3.819 4.170 0.001 0.000 0.236 84 I C 2.394 178.588 176.117 0.129 0.000 1.028 84 I CA 1.871 63.227 61.300 0.093 0.000 1.299 84 I CB -1.863 36.194 38.000 0.095 0.000 1.015 84 I HN 0.373 nan 8.210 nan 0.000 0.396 85 Y N 1.668 121.972 120.300 0.006 0.000 1.997 85 Y HA -0.366 4.184 4.550 0.001 0.000 0.265 85 Y C 2.788 178.714 175.900 0.042 0.000 1.193 85 Y CA 2.612 60.715 58.100 0.005 0.000 1.106 85 Y CB -0.458 37.970 38.460 -0.053 0.000 0.940 85 Y HN 0.267 nan 8.280 nan 0.000 0.494 86 E N -0.365 119.977 120.200 0.236 0.000 2.045 86 E HA -0.363 3.988 4.350 0.001 0.000 0.212 86 E C 2.152 178.808 176.600 0.093 0.000 1.039 86 E CA 2.208 58.691 56.400 0.138 0.000 0.860 86 E CB -0.535 29.203 29.700 0.063 0.000 0.776 86 E HN 0.575 nan 8.360 nan 0.000 0.467 87 M N -0.307 119.338 119.600 0.075 0.000 2.327 87 M HA -0.248 4.232 4.480 0.001 0.000 0.258 87 M C 2.121 178.446 176.300 0.043 0.000 1.079 87 M CA 1.327 56.656 55.300 0.048 0.000 1.056 87 M CB -0.436 32.189 32.600 0.041 0.000 1.387 87 M HN 0.230 nan 8.290 nan 0.000 0.423 88 Y N 1.331 121.587 120.300 -0.073 0.000 2.130 88 Y HA -0.225 4.326 4.550 0.001 0.000 0.287 88 Y C 2.058 177.903 175.900 -0.093 0.000 1.124 88 Y CA 2.026 60.062 58.100 -0.107 0.000 1.118 88 Y CB -0.364 37.973 38.460 -0.204 0.000 0.994 88 Y HN 0.119 nan 8.280 nan 0.000 0.497 89 E N 0.532 120.868 120.200 0.227 0.000 2.172 89 E HA -0.390 3.961 4.350 0.001 0.000 0.213 89 E C 2.272 178.909 176.600 0.061 0.000 1.051 89 E CA 1.987 58.480 56.400 0.155 0.000 0.860 89 E CB -0.889 28.872 29.700 0.103 0.000 0.755 89 E HN 0.589 nan 8.360 nan 0.000 0.462 90 A N 0.638 123.469 122.820 0.018 0.000 1.935 90 A HA -0.324 3.996 4.320 0.001 0.000 0.224 90 A C 2.318 179.859 177.584 -0.072 0.000 1.324 90 A CA 3.029 55.050 52.037 -0.027 0.000 0.686 90 A CB -1.633 17.343 19.000 -0.040 0.000 0.837 90 A HN 0.293 nan 8.150 nan 0.000 0.481 91 V N -0.252 119.562 119.914 -0.167 0.000 2.239 91 V HA 0.246 4.366 4.120 0.001 0.000 0.147 91 V C 1.508 177.538 176.094 -0.108 0.000 0.891 91 V CA 1.328 63.501 62.300 -0.211 0.000 1.342 91 V CB -1.322 30.233 31.823 -0.447 0.000 0.803 91 V HN 0.910 nan 8.190 nan 0.000 0.430 92 S N 1.440 117.081 115.700 -0.098 0.000 2.549 92 S HA 0.445 4.916 4.470 0.001 0.000 0.283 92 S C -0.049 174.605 174.600 0.089 0.000 1.320 92 S CA -0.115 58.100 58.200 0.025 0.000 1.058 92 S CB 0.569 63.818 63.200 0.081 0.000 0.882 92 S HN 0.650 nan 8.310 nan 0.000 0.498 93 M N 3.641 123.278 119.600 0.062 0.000 2.105 93 M HA 0.293 4.774 4.480 0.001 0.000 0.350 93 M C -0.759 175.582 176.300 0.068 0.000 1.308 93 M CA 0.229 55.569 55.300 0.066 0.000 1.108 93 M CB -0.173 32.454 32.600 0.045 0.000 1.622 93 M HN 1.114 nan 8.290 nan 0.000 0.468 94 Q N 5.314 125.159 119.800 0.075 0.000 3.195 94 Q HA 0.361 4.702 4.340 0.001 0.000 0.175 94 Q C -3.104 172.927 176.000 0.051 0.000 1.010 94 Q CA -0.953 54.885 55.803 0.058 0.000 1.149 94 Q CB -0.692 28.069 28.738 0.039 0.000 2.015 94 Q HN 0.512 nan 8.270 nan 0.000 0.571 95 P HA 0.215 nan 4.420 nan 0.000 0.283 95 P C 0.222 177.578 177.300 0.093 0.000 1.412 95 P CA -0.215 62.986 63.100 0.168 0.000 0.912 95 P CB 1.376 33.248 31.700 0.287 0.000 1.132 96 S N 3.531 119.260 115.700 0.049 0.000 2.402 96 S HA -0.164 4.307 4.470 0.001 0.000 0.229 96 S C 1.565 176.156 174.600 -0.016 0.000 1.021 96 S CA 0.851 59.051 58.200 -0.000 0.000 0.974 96 S CB -1.021 62.154 63.200 -0.043 0.000 0.800 96 S HN 0.442 nan 8.310 nan 0.000 0.484 97 L N -0.587 120.662 121.223 0.044 0.000 5.241 97 L HA -0.529 3.811 4.340 0.001 0.000 0.408 97 L C 1.480 178.246 176.870 -0.173 0.000 0.834 97 L CA 1.929 56.627 54.840 -0.236 0.000 1.936 97 L CB -1.335 40.402 42.059 -0.537 0.000 1.221 97 L HN 0.677 nan 8.230 nan 0.000 0.617 98 R N -1.341 119.107 120.500 -0.086 0.000 3.788 98 R HA -0.352 3.989 4.340 0.001 0.000 0.437 98 R C 1.038 177.286 176.300 -0.087 0.000 0.259 98 R CA 2.371 58.433 56.100 -0.063 0.000 1.341 98 R CB -2.045 28.243 30.300 -0.019 0.000 0.893 98 R HN 0.308 nan 8.270 nan 0.000 0.578 99 S N -1.074 114.582 115.700 -0.073 0.000 2.694 99 S HA 0.126 4.596 4.470 0.001 0.000 0.225 99 S C 1.661 176.212 174.600 -0.083 0.000 1.012 99 S CA 0.455 58.615 58.200 -0.067 0.000 0.896 99 S CB 0.009 63.184 63.200 -0.041 0.000 0.838 99 S HN 0.487 nan 8.310 nan 0.000 0.604 100 E N -0.698 119.460 120.200 -0.071 0.000 2.083 100 E HA 0.221 4.572 4.350 0.001 0.000 0.193 100 E C -0.482 176.131 176.600 0.022 0.000 0.950 100 E CA -0.063 56.308 56.400 -0.049 0.000 0.849 100 E CB 0.119 29.784 29.700 -0.059 0.000 0.827 100 E HN 0.391 nan 8.360 nan 0.000 0.465 101 Y N -0.362 119.820 120.300 -0.197 0.000 2.659 101 Y HA -0.400 4.151 4.550 0.001 0.000 0.461 101 Y C 0.926 176.702 175.900 -0.207 0.000 1.541 101 Y CA 0.640 58.585 58.100 -0.258 0.000 1.827 101 Y CB -0.541 37.813 38.460 -0.177 0.000 1.831 101 Y HN 0.420 nan 8.280 nan 0.000 0.429 102 E N -1.080 119.053 120.200 -0.112 0.000 4.376 102 E HA 0.229 4.579 4.350 0.001 0.000 0.150 102 E C -0.839 175.781 176.600 0.033 0.000 1.280 102 E CA 0.082 56.422 56.400 -0.100 0.000 0.734 102 E CB 0.628 30.208 29.700 -0.200 0.000 2.480 102 E HN 0.796 nan 8.360 nan 0.000 0.601 103 Y N 1.159 121.414 120.300 -0.076 0.000 2.518 103 Y HA -0.193 4.358 4.550 0.001 0.000 0.022 103 Y C -2.347 173.642 175.900 0.149 0.000 1.713 103 Y CA 0.254 58.344 58.100 -0.017 0.000 1.411 103 Y CB -0.657 37.737 38.460 -0.110 0.000 2.057 103 Y HN 0.392 nan 8.280 nan 0.000 0.256 104 P HA 0.451 nan 4.420 nan 0.000 0.307 104 P C -0.285 177.290 177.300 0.459 0.000 1.307 104 P CA -0.291 63.040 63.100 0.385 0.000 0.814 104 P CB 1.784 33.674 31.700 0.316 0.000 1.311 105 V N -2.773 117.374 119.914 0.389 0.000 3.013 105 V HA 0.230 4.351 4.120 0.001 0.000 0.238 105 V C 0.695 176.992 176.094 0.338 0.000 1.161 105 V CA 0.208 62.754 62.300 0.411 0.000 1.170 105 V CB -1.081 30.941 31.823 0.333 0.000 0.917 105 V HN 0.539 nan 8.190 nan 0.000 0.478 106 F N 1.497 121.437 119.950 -0.016 0.000 2.182 106 F HA -0.268 4.260 4.527 0.002 0.000 0.320 106 F C 0.873 176.456 175.800 -0.363 0.000 1.254 106 F CA 0.231 58.140 58.000 -0.152 0.000 0.920 106 F CB 0.012 38.886 39.000 -0.210 0.000 4.124 106 F HN 0.234 nan 8.300 nan 0.000 0.152 107 S N 5.000 120.396 115.700 -0.507 0.000 3.870 107 S HA 0.147 4.618 4.470 0.001 0.000 0.198 107 S C -0.259 174.239 174.600 -0.170 0.000 1.336 107 S CA 0.252 58.177 58.200 -0.458 0.000 1.049 107 S CB -0.937 62.058 63.200 -0.342 0.000 1.412 107 S HN 0.875 nan 8.310 nan 0.000 0.448 108 H N -0.967 118.193 119.070 0.150 0.000 2.309 108 H HA -0.104 4.453 4.556 0.001 0.000 0.291 108 H C -0.041 175.361 175.328 0.122 0.000 0.807 108 H CA 0.915 57.022 56.048 0.098 0.000 0.956 108 H CB -1.786 28.022 29.762 0.077 0.000 1.545 108 H HN 0.631 nan 8.280 nan 0.000 0.284 109 V N 2.396 122.421 119.914 0.184 0.000 3.097 109 V HA 0.151 4.272 4.120 0.001 0.000 0.263 109 V C -1.121 175.029 176.094 0.093 0.000 1.857 109 V CA -0.622 61.785 62.300 0.178 0.000 0.960 109 V CB 2.042 33.981 31.823 0.194 0.000 1.360 109 V HN 0.822 nan 8.190 nan 0.000 0.456 110 Q N 3.461 123.320 119.800 0.098 0.000 2.314 110 Q HA 0.726 5.067 4.340 0.001 0.000 0.258 110 Q C -0.064 175.913 176.000 -0.039 0.000 0.954 110 Q CA 0.675 56.494 55.803 0.026 0.000 0.890 110 Q CB 1.502 30.281 28.738 0.068 0.000 1.210 110 Q HN 1.525 nan 8.270 nan 0.000 0.410 111 A N 3.049 125.735 122.820 -0.223 0.000 3.175 111 A HA 0.569 4.889 4.320 0.001 0.000 0.289 111 A C 1.286 178.766 177.584 -0.173 0.000 1.429 111 A CA -0.059 51.807 52.037 -0.285 0.000 1.155 111 A CB -1.201 17.277 19.000 -0.870 0.000 1.169 111 A HN 1.419 nan 8.150 nan 0.000 0.574 112 G N 0.102 108.862 108.800 -0.066 0.000 2.562 112 G HA2 -0.256 3.705 3.960 0.001 0.000 0.241 112 G HA3 -0.256 3.705 3.960 0.001 0.000 0.241 112 G C 0.533 175.420 174.900 -0.022 0.000 1.120 112 G CA 0.947 46.027 45.100 -0.034 0.000 0.673 112 G HN 2.173 nan 8.290 nan 0.000 0.519 113 M N -2.297 117.275 119.600 -0.046 0.000 7.319 113 M HA -0.053 4.428 4.480 0.001 0.000 0.157 113 M C 0.308 176.666 176.300 0.096 0.000 0.480 113 M CA 0.840 56.150 55.300 0.016 0.000 1.311 113 M CB -1.165 31.462 32.600 0.044 0.000 0.421 113 M HN 1.040 nan 8.290 nan 0.000 0.192 114 F N 1.664 121.589 119.950 -0.043 0.000 2.170 114 F HA 0.241 4.768 4.527 0.001 0.000 0.180 114 F C 1.828 177.612 175.800 -0.027 0.000 0.656 114 F CA 1.985 59.963 58.000 -0.037 0.000 1.090 114 F CB -0.236 38.751 39.000 -0.022 0.000 2.240 114 F HN 1.189 nan 8.300 nan 0.000 0.687 115 S N -1.060 114.113 115.700 -0.880 0.000 4.149 115 S HA -0.316 4.155 4.470 0.001 0.000 0.536 115 S C -1.652 172.525 174.600 -0.705 0.000 1.562 115 S CA 1.017 58.658 58.200 -0.931 0.000 3.928 115 S CB -3.588 59.376 63.200 -0.394 0.000 1.486 115 S HN 0.451 nan 8.310 nan 0.000 0.455 116 P HA 0.290 nan 4.420 nan 0.000 0.271 116 P C 0.393 177.763 177.300 0.117 0.000 1.238 116 P CA 0.071 63.118 63.100 -0.089 0.000 0.794 116 P CB 0.240 31.914 31.700 -0.043 0.000 0.959 117 E N 1.555 121.850 120.200 0.159 0.000 2.369 117 E HA 0.131 4.481 4.350 0.001 0.000 0.255 117 E C -0.912 175.757 176.600 0.115 0.000 1.172 117 E CA -0.484 56.053 56.400 0.228 0.000 0.932 117 E CB 0.119 29.892 29.700 0.121 0.000 1.040 117 E HN 0.240 nan 8.360 nan 0.000 0.454 118 L N 1.091 122.335 121.223 0.035 0.000 2.289 118 L HA 0.342 4.683 4.340 0.001 0.000 0.285 118 L C 0.480 177.295 176.870 -0.092 0.000 1.049 118 L CA -0.224 54.572 54.840 -0.074 0.000 0.804 118 L CB 0.938 42.909 42.059 -0.148 0.000 1.195 118 L HN 0.508 nan 8.230 nan 0.000 0.428 119 R N 4.189 124.614 120.500 -0.126 0.000 4.886 119 R HA 0.094 4.435 4.340 0.001 0.000 0.181 119 R C 0.562 176.692 176.300 -0.284 0.000 1.989 119 R CA 0.810 56.807 56.100 -0.170 0.000 1.623 119 R CB -1.157 29.046 30.300 -0.162 0.000 1.383 119 R HN 1.131 nan 8.270 nan 0.000 0.847 120 T N -1.543 112.895 114.554 -0.194 0.000 14.105 120 T HA -0.378 3.972 4.350 0.001 0.000 0.419 120 T C 1.090 175.727 174.700 -0.104 0.000 1.441 120 T CA 1.375 63.386 62.100 -0.149 0.000 2.334 120 T CB -1.168 67.614 68.868 -0.143 0.000 2.761 120 T HN 0.430 nan 8.240 nan 0.000 0.290 121 F N 3.042 123.025 119.950 0.055 0.000 2.216 121 F HA 0.232 4.760 4.527 0.002 0.000 0.300 121 F C 1.658 177.583 175.800 0.209 0.000 1.085 121 F CA 1.184 59.243 58.000 0.099 0.000 1.326 121 F CB -2.003 37.025 39.000 0.047 0.000 1.027 121 F HN 1.471 nan 8.300 nan 0.000 0.497 122 T N -1.564 112.755 114.554 -0.393 0.000 0.541 122 T HA -0.315 4.035 4.350 0.001 0.000 0.774 122 T C 0.681 175.446 174.700 0.108 0.000 0.992 122 T CA 0.333 62.392 62.100 -0.069 0.000 4.077 122 T CB -0.691 68.339 68.868 0.269 0.000 2.303 122 T HN 0.483 nan 8.240 nan 0.000 0.398 123 K N 1.482 121.940 120.400 0.097 0.000 2.173 123 K HA -0.105 4.215 4.320 0.001 0.000 0.207 123 K C 1.225 177.696 176.600 -0.215 0.000 1.046 123 K CA 2.073 58.358 56.287 -0.004 0.000 0.929 123 K CB -1.072 31.436 32.500 0.013 0.000 0.720 123 K HN 0.895 nan 8.250 nan 0.000 0.453 124 G N 0.853 109.221 108.800 -0.719 0.000 2.400 124 G HA2 0.154 4.114 3.960 0.001 0.000 0.301 124 G HA3 0.154 4.114 3.960 0.001 0.000 0.301 124 G C 0.209 174.759 174.900 -0.583 0.000 1.154 124 G CA -0.161 44.214 45.100 -1.209 0.000 0.852 124 G HN 0.387 nan 8.290 nan 0.000 0.511 125 D N 0.276 120.464 120.400 -0.353 0.000 3.239 125 D HA 0.142 4.783 4.640 0.001 0.000 0.265 125 D C 1.612 177.872 176.300 -0.066 0.000 1.442 125 D CA 0.799 54.730 54.000 -0.114 0.000 1.178 125 D CB -0.353 40.404 40.800 -0.072 0.000 1.198 125 D HN 1.137 nan 8.370 nan 0.000 0.366 126 A N 1.140 123.908 122.820 -0.087 0.000 2.869 126 A HA -0.378 3.942 4.320 0.001 0.000 0.272 126 A C 0.852 178.469 177.584 0.054 0.000 1.332 126 A CA 2.507 54.528 52.037 -0.026 0.000 0.939 126 A CB -2.359 16.617 19.000 -0.040 0.000 1.018 126 A HN 0.646 nan 8.150 nan 0.000 0.696 127 E N -3.095 117.137 120.200 0.053 0.000 4.145 127 E HA -0.418 3.932 4.350 0.001 0.000 0.296 127 E C 0.264 176.950 176.600 0.144 0.000 0.666 127 E CA 1.978 58.430 56.400 0.086 0.000 1.214 127 E CB -1.624 28.130 29.700 0.090 0.000 1.679 127 E HN 2.330 nan 8.360 nan 0.000 0.406 128 R N -1.664 118.951 120.500 0.192 0.000 1.602 128 R HA -0.178 4.162 4.340 0.001 0.000 0.389 128 R C -0.999 175.499 176.300 0.330 0.000 1.286 128 R CA 1.229 57.490 56.100 0.269 0.000 1.170 128 R CB -1.454 28.981 30.300 0.225 0.000 3.387 128 R HN 0.242 nan 8.270 nan 0.000 0.484 129 W N 3.656 125.054 121.300 0.163 0.000 2.578 129 W HA 0.752 5.412 4.660 0.000 0.000 0.364 129 W C -0.371 176.316 176.519 0.280 0.000 1.144 129 W CA 0.060 57.483 57.345 0.130 0.000 1.242 129 W CB 1.848 31.316 29.460 0.013 0.000 1.382 129 W HN 0.752 nan 8.180 nan 0.000 0.625 130 V N 2.722 122.635 119.914 -0.002 0.000 3.036 130 V HA 0.614 4.734 4.120 0.001 0.000 0.288 130 V C -1.292 174.633 176.094 -0.282 0.000 1.407 130 V CA -0.127 62.234 62.300 0.102 0.000 0.983 130 V CB 1.574 33.425 31.823 0.047 0.000 1.128 130 V HN 0.684 nan 8.190 nan 0.000 0.439 131 S N 3.418 119.130 115.700 0.019 0.000 3.005 131 S HA 0.177 4.647 4.470 0.001 0.000 0.258 131 S C -0.186 174.493 174.600 0.132 0.000 0.620 131 S CA 0.680 58.852 58.200 -0.045 0.000 0.680 131 S CB -0.658 62.356 63.200 -0.309 0.000 1.032 131 S HN 2.514 nan 8.310 nan 0.000 0.602 132 T N -0.121 114.526 114.554 0.155 0.000 3.567 132 T HA 0.428 4.779 4.350 0.001 0.000 0.314 132 T C 0.030 174.786 174.700 0.093 0.000 0.942 132 T CA 0.659 62.852 62.100 0.155 0.000 0.997 132 T CB -0.005 68.999 68.868 0.227 0.000 1.205 132 T HN 1.518 nan 8.240 nan 0.000 0.518 133 T N 3.080 117.664 114.554 0.051 0.000 1.377 133 T HA -0.058 4.292 4.350 0.001 0.000 0.677 133 T C -0.912 173.797 174.700 0.015 0.000 0.963 133 T CA 0.069 62.176 62.100 0.012 0.000 3.590 133 T CB -0.775 68.100 68.868 0.013 0.000 2.055 133 T HN 0.697 nan 8.240 nan 0.000 0.401 134 K N 2.565 122.952 120.400 -0.022 0.000 2.259 134 K HA 0.674 4.994 4.320 0.001 0.000 0.249 134 K C 0.278 176.837 176.600 -0.069 0.000 0.942 134 K CA -0.991 55.297 56.287 0.002 0.000 0.816 134 K CB 2.695 35.252 32.500 0.096 0.000 1.155 134 K HN 0.512 nan 8.250 nan 0.000 0.428 135 K N 0.440 120.838 120.400 -0.004 0.000 2.583 135 K HA 0.513 4.834 4.320 0.001 0.000 0.263 135 K C -0.348 176.319 176.600 0.112 0.000 1.038 135 K CA -0.816 55.465 56.287 -0.009 0.000 1.031 135 K CB 0.978 33.478 32.500 0.000 0.000 1.399 135 K HN 0.751 nan 8.250 nan 0.000 0.531 136 A N 0.921 123.802 122.820 0.102 0.000 2.573 136 A HA -0.025 4.295 4.320 0.001 0.000 0.250 136 A C 0.801 178.486 177.584 0.169 0.000 1.049 136 A CA 0.838 52.983 52.037 0.180 0.000 0.767 136 A CB -0.301 18.755 19.000 0.093 0.000 0.965 136 A HN 0.730 nan 8.150 nan 0.000 0.514 137 S N 1.446 117.283 115.700 0.227 0.000 2.545 137 S HA 0.137 4.607 4.470 0.001 0.000 0.232 137 S C 0.866 175.468 174.600 0.003 0.000 1.070 137 S CA 0.803 59.032 58.200 0.049 0.000 0.923 137 S CB -0.264 62.864 63.200 -0.120 0.000 0.806 137 S HN 0.774 nan 8.310 nan 0.000 0.506 138 D N 2.413 122.850 120.400 0.061 0.000 4.334 138 D HA -0.205 4.436 4.640 0.001 0.000 0.183 138 D C 0.501 176.810 176.300 0.016 0.000 0.667 138 D CA 2.254 56.269 54.000 0.025 0.000 1.106 138 D CB -1.727 39.061 40.800 -0.020 0.000 0.544 138 D HN 0.543 nan 8.370 nan 0.000 0.458 139 S N 0.662 116.262 115.700 -0.166 0.000 2.741 139 S HA 0.652 5.122 4.470 0.001 0.000 0.247 139 S C 0.531 174.817 174.600 -0.524 0.000 1.050 139 S CA 0.062 58.078 58.200 -0.308 0.000 1.025 139 S CB 0.833 63.784 63.200 -0.414 0.000 0.897 139 S HN 0.761 nan 8.310 nan 0.000 0.508 140 A N 1.996 124.375 122.820 -0.734 0.000 2.339 140 A HA 0.696 5.017 4.320 0.001 0.000 0.272 140 A C 0.005 177.208 177.584 -0.635 0.000 1.182 140 A CA 0.195 51.821 52.037 -0.685 0.000 0.819 140 A CB -0.183 18.477 19.000 -0.568 0.000 1.115 140 A HN 0.821 nan 8.150 nan 0.000 0.512 141 F N -6.559 113.038 119.950 -0.587 0.000 2.843 141 F HA 0.481 5.009 4.527 0.001 0.000 0.323 141 F C -1.250 174.411 175.800 -0.233 0.000 1.142 141 F CA -1.825 55.939 58.000 -0.394 0.000 0.925 141 F CB 0.036 38.880 39.000 -0.259 0.000 1.277 141 F HN 0.640 nan 8.300 nan 0.000 0.446 142 W N 2.188 123.570 121.300 0.137 0.000 2.161 142 W HA 0.734 5.394 4.660 0.001 0.000 0.344 142 W C -0.630 175.976 176.519 0.144 0.000 1.262 142 W CA -0.612 56.776 57.345 0.071 0.000 1.270 142 W CB 1.101 30.648 29.460 0.146 0.000 1.126 142 W HN 0.495 nan 8.180 nan 0.000 0.598 143 L N 1.621 123.059 121.223 0.357 0.000 2.472 143 L HA 0.264 4.604 4.340 0.001 0.000 0.260 143 L C -0.534 176.345 176.870 0.016 0.000 0.963 143 L CA -1.048 53.917 54.840 0.209 0.000 0.829 143 L CB 2.335 44.399 42.059 0.008 0.000 1.348 143 L HN 0.385 nan 8.230 nan 0.000 0.408 144 E N 0.955 121.094 120.200 -0.100 0.000 2.343 144 E HA 0.358 4.709 4.350 0.001 0.000 0.269 144 E C -1.058 175.309 176.600 -0.389 0.000 1.047 144 E CA -0.429 55.768 56.400 -0.338 0.000 0.874 144 E CB 2.088 31.496 29.700 -0.486 0.000 1.033 144 E HN 0.165 nan 8.360 nan 0.000 0.409 145 V N 4.139 123.902 119.914 -0.251 0.000 2.347 145 V HA 0.088 4.208 4.120 0.001 0.000 0.280 145 V C 0.405 176.478 176.094 -0.036 0.000 1.021 145 V CA -0.286 61.940 62.300 -0.124 0.000 0.847 145 V CB 1.148 32.915 31.823 -0.094 0.000 0.990 145 V HN 0.694 nan 8.190 nan 0.000 0.444 146 E N 3.296 123.526 120.200 0.050 0.000 2.110 146 E HA 0.195 4.546 4.350 0.001 0.000 0.194 146 E C 1.412 178.084 176.600 0.121 0.000 0.944 146 E CA 0.670 57.112 56.400 0.071 0.000 0.899 146 E CB -0.232 29.518 29.700 0.084 0.000 0.907 146 E HN 0.715 nan 8.360 nan 0.000 0.473 147 G N 3.002 111.893 108.800 0.152 0.000 2.305 147 G HA2 -0.077 3.884 3.960 0.001 0.000 0.243 147 G HA3 -0.077 3.884 3.960 0.001 0.000 0.243 147 G C 0.349 175.346 174.900 0.162 0.000 1.288 147 G CA -0.241 44.928 45.100 0.116 0.000 0.901 147 G HN 0.104 nan 8.290 nan 0.000 0.516 148 N N 2.299 121.124 118.700 0.210 0.000 2.482 148 N HA -0.033 4.708 4.740 0.001 0.000 0.220 148 N C 1.908 177.661 175.510 0.406 0.000 1.255 148 N CA 0.225 53.448 53.050 0.289 0.000 0.850 148 N CB 0.326 38.980 38.487 0.277 0.000 1.127 148 N HN 0.433 nan 8.380 nan 0.000 0.475 149 S N 1.428 117.225 115.700 0.162 0.000 2.433 149 S HA -0.192 4.278 4.470 0.001 0.000 0.283 149 S C 1.180 175.886 174.600 0.176 0.000 1.059 149 S CA 1.289 59.475 58.200 -0.023 0.000 1.483 149 S CB -0.209 62.978 63.200 -0.021 0.000 1.307 149 S HN 0.545 nan 8.310 nan 0.000 0.447 150 M N 1.894 121.592 119.600 0.163 0.000 2.080 150 M HA 0.483 4.964 4.480 0.001 0.000 0.350 150 M C -1.411 175.059 176.300 0.284 0.000 1.173 150 M CA 0.105 55.534 55.300 0.216 0.000 1.052 150 M CB 0.352 33.051 32.600 0.165 0.000 1.577 150 M HN 0.068 nan 8.290 nan 0.000 0.455 151 T N 2.594 117.288 114.554 0.234 0.000 3.009 151 T HA 0.643 4.994 4.350 0.001 0.000 0.346 151 T C 0.355 175.133 174.700 0.131 0.000 1.092 151 T CA -0.499 61.710 62.100 0.181 0.000 1.080 151 T CB 0.904 69.863 68.868 0.152 0.000 1.037 151 T HN 0.875 nan 8.240 nan 0.000 0.487 152 A N 4.973 127.869 122.820 0.127 0.000 2.616 152 A HA 0.254 4.574 4.320 0.001 0.000 0.234 152 A C -1.679 175.943 177.584 0.064 0.000 1.024 152 A CA -0.627 51.467 52.037 0.095 0.000 0.758 152 A CB -0.308 18.737 19.000 0.075 0.000 0.939 152 A HN 0.550 nan 8.150 nan 0.000 0.510 153 P HA 0.141 nan 4.420 nan 0.000 0.256 153 P C -0.500 176.816 177.300 0.027 0.000 1.688 153 P CA 0.201 63.318 63.100 0.030 0.000 1.162 153 P CB -0.779 30.934 31.700 0.021 0.000 1.870 154 T N 1.588 116.160 114.554 0.029 0.000 2.898 154 T HA -0.079 4.272 4.350 0.001 0.000 0.464 154 T C 0.765 175.479 174.700 0.023 0.000 0.778 154 T CA 1.337 63.452 62.100 0.025 0.000 2.398 154 T CB -1.973 66.905 68.868 0.017 0.000 1.647 154 T HN 0.953 nan 8.240 nan 0.000 0.549 155 G N 0.352 109.167 108.800 0.025 0.000 2.788 155 G HA2 0.101 4.061 3.960 0.001 0.000 0.249 155 G HA3 0.101 4.061 3.960 0.001 0.000 0.249 155 G C 0.085 175.002 174.900 0.027 0.000 1.008 155 G CA 0.393 45.507 45.100 0.023 0.000 1.220 155 G HN 1.280 nan 8.290 nan 0.000 0.506 156 S N 0.856 116.576 115.700 0.034 0.000 4.163 156 S HA 0.745 5.215 4.470 0.001 0.000 0.246 156 S C 1.766 176.394 174.600 0.048 0.000 1.069 156 S CA 0.759 58.984 58.200 0.041 0.000 1.544 156 S CB 0.902 64.133 63.200 0.051 0.000 1.166 156 S HN 0.884 nan 8.310 nan 0.000 0.747 157 K N 1.559 121.998 120.400 0.066 0.000 1.993 157 K HA 0.234 4.555 4.320 0.001 0.000 0.220 157 K C -1.534 175.116 176.600 0.084 0.000 1.028 157 K CA 1.274 57.611 56.287 0.082 0.000 0.994 157 K CB -1.079 31.486 32.500 0.108 0.000 0.788 157 K HN 0.470 nan 8.250 nan 0.000 0.445 158 P HA 0.344 nan 4.420 nan 0.000 0.340 158 P C -0.253 177.030 177.300 -0.028 0.000 1.327 158 P CA -0.564 62.574 63.100 0.063 0.000 0.823 158 P CB 1.208 33.058 31.700 0.250 0.000 1.953 159 S N -2.862 112.691 115.700 -0.246 0.000 4.151 159 S HA 0.621 5.092 4.470 0.001 0.000 0.220 159 S C -1.592 172.993 174.600 -0.024 0.000 1.151 159 S CA -0.358 57.707 58.200 -0.225 0.000 1.347 159 S CB -0.595 62.412 63.200 -0.321 0.000 1.781 159 S HN 0.257 nan 8.310 nan 0.000 0.681 160 F N 0.658 120.608 119.950 -0.001 0.000 2.329 160 F HA -0.024 4.504 4.527 0.001 0.000 0.495 160 F C -2.615 173.195 175.800 0.016 0.000 1.235 160 F CA -0.227 57.774 58.000 0.001 0.000 1.601 160 F CB -1.849 37.284 39.000 0.222 0.000 2.453 160 F HN 0.282 nan 8.300 nan 0.000 0.722 161 P HA 0.249 nan 4.420 nan 0.000 0.332 161 P C -0.230 177.084 177.300 0.023 0.000 1.298 161 P CA -0.117 63.023 63.100 0.067 0.000 0.755 161 P CB 0.842 32.590 31.700 0.079 0.000 1.465 162 D N -2.674 117.767 120.400 0.068 0.000 2.368 162 D HA 0.329 4.969 4.640 0.001 0.000 0.240 162 D C 1.461 177.767 176.300 0.010 0.000 1.169 162 D CA 1.682 55.714 54.000 0.054 0.000 0.906 162 D CB -0.244 40.609 40.800 0.088 0.000 1.187 162 D HN 0.690 nan 8.370 nan 0.000 0.435 163 G N 1.687 110.477 108.800 -0.017 0.000 2.382 163 G HA2 -0.411 3.550 3.960 0.001 0.000 0.259 163 G HA3 -0.411 3.550 3.960 0.001 0.000 0.259 163 G C 0.706 175.540 174.900 -0.109 0.000 1.009 163 G CA 0.778 45.882 45.100 0.007 0.000 0.625 163 G HN 0.577 nan 8.290 nan 0.000 0.541 164 M N -0.105 119.231 119.600 -0.441 0.000 1.887 164 M HA 0.492 4.972 4.480 0.001 0.000 0.205 164 M C 0.262 176.335 176.300 -0.377 0.000 1.315 164 M CA 0.664 55.502 55.300 -0.769 0.000 0.919 164 M CB 0.164 32.092 32.600 -1.119 0.000 1.230 164 M HN 0.208 nan 8.290 nan 0.000 0.381 165 L N 1.670 122.683 121.223 -0.350 0.000 2.385 165 L HA 0.540 4.880 4.340 0.001 0.000 0.273 165 L C -0.889 175.979 176.870 -0.004 0.000 0.990 165 L CA -0.623 54.099 54.840 -0.197 0.000 0.821 165 L CB 1.776 43.592 42.059 -0.406 0.000 1.279 165 L HN 0.606 nan 8.230 nan 0.000 0.412 166 I N 1.028 121.601 120.570 0.005 0.000 3.067 166 I HA 0.760 4.931 4.170 0.001 0.000 0.312 166 I C -1.335 174.879 176.117 0.161 0.000 1.073 166 I CA -1.059 60.221 61.300 -0.032 0.000 1.016 166 I CB 2.073 39.708 38.000 -0.609 0.000 1.227 166 I HN 0.385 nan 8.210 nan 0.000 0.456 167 L N 3.379 124.559 121.223 -0.072 0.000 2.409 167 L HA 0.578 4.919 4.340 0.001 0.000 0.272 167 L C -0.125 176.476 176.870 -0.447 0.000 0.980 167 L CA -0.292 54.337 54.840 -0.351 0.000 0.826 167 L CB 1.903 43.572 42.059 -0.650 0.000 1.268 167 L HN 0.652 nan 8.230 nan 0.000 0.407 168 V N 1.851 121.352 119.914 -0.688 0.000 2.249 168 V HA 0.006 4.126 4.120 0.001 0.000 0.239 168 V C 0.230 176.009 176.094 -0.524 0.000 1.038 168 V CA 1.145 62.984 62.300 -0.768 0.000 1.005 168 V CB -0.562 30.294 31.823 -1.611 0.000 0.646 168 V HN 1.057 nan 8.190 nan 0.000 0.455 169 D N 0.225 120.288 120.400 -0.562 0.000 4.323 169 D HA -0.134 4.507 4.640 0.001 0.000 0.228 169 D C -2.128 174.041 176.300 -0.217 0.000 1.011 169 D CA 0.516 54.308 54.000 -0.346 0.000 1.233 169 D CB 0.319 40.972 40.800 -0.247 0.000 0.738 169 D HN 0.277 nan 8.370 nan 0.000 0.375 170 P HA 0.053 nan 4.420 nan 0.000 0.245 170 P C 0.202 177.518 177.300 0.027 0.000 1.199 170 P CA 0.303 63.382 63.100 -0.034 0.000 0.807 170 P CB 0.286 32.018 31.700 0.053 0.000 1.002 171 E N 0.348 120.553 120.200 0.008 0.000 2.424 171 E HA 0.070 4.421 4.350 0.001 0.000 0.237 171 E C 0.212 176.825 176.600 0.022 0.000 1.381 171 E CA 0.079 56.508 56.400 0.049 0.000 1.587 171 E CB -0.173 29.557 29.700 0.049 0.000 1.398 171 E HN 0.292 nan 8.360 nan 0.000 0.439 172 Q N 0.144 119.949 119.800 0.008 0.000 2.297 172 Q HA 0.511 4.852 4.340 0.001 0.000 0.269 172 Q C -0.659 175.346 176.000 0.007 0.000 1.051 172 Q CA -0.772 55.031 55.803 -0.001 0.000 0.869 172 Q CB 2.062 30.788 28.738 -0.020 0.000 1.346 172 Q HN 0.248 nan 8.270 nan 0.000 0.457 173 A N 1.478 124.302 122.820 0.007 0.000 2.310 173 A HA 0.498 4.819 4.320 0.001 0.000 0.300 173 A C -0.280 177.308 177.584 0.007 0.000 1.269 173 A CA -0.493 51.549 52.037 0.008 0.000 0.909 173 A CB -0.193 18.814 19.000 0.011 0.000 1.144 173 A HN 0.344 nan 8.150 nan 0.000 0.540 174 V N 1.582 121.498 119.914 0.003 0.000 2.357 174 V HA 0.690 4.811 4.120 0.001 0.000 0.284 174 V C -0.569 175.521 176.094 -0.005 0.000 1.018 174 V CA -0.777 61.523 62.300 0.000 0.000 0.841 174 V CB 0.887 32.709 31.823 -0.002 0.000 0.991 174 V HN 0.801 nan 8.190 nan 0.000 0.437 175 E N 4.665 124.861 120.200 -0.006 0.000 2.410 175 E HA 0.572 4.922 4.350 0.001 0.000 0.269 175 E C -2.993 173.595 176.600 -0.021 0.000 0.937 175 E CA -2.392 54.002 56.400 -0.010 0.000 0.793 175 E CB 1.798 31.497 29.700 -0.002 0.000 1.314 175 E HN 0.421 nan 8.360 nan 0.000 0.447 176 P HA 0.019 nan 4.420 nan 0.000 0.266 176 P C 0.674 177.951 177.300 -0.039 0.000 1.195 176 P CA 0.946 64.028 63.100 -0.030 0.000 0.768 176 P CB 0.327 32.018 31.700 -0.014 0.000 0.838 177 G N 1.321 110.078 108.800 -0.070 0.000 2.179 177 G HA2 -0.162 3.799 3.960 0.001 0.000 0.260 177 G HA3 -0.162 3.799 3.960 0.001 0.000 0.260 177 G C -0.213 174.625 174.900 -0.104 0.000 0.977 177 G CA -0.086 44.965 45.100 -0.082 0.000 0.641 177 G HN 0.562 nan 8.290 nan 0.000 0.533 178 D N -0.719 119.612 120.400 -0.116 0.000 2.299 178 D HA 0.696 5.337 4.640 0.001 0.000 0.243 178 D C -0.189 176.014 176.300 -0.161 0.000 0.982 178 D CA -0.366 53.602 54.000 -0.053 0.000 0.924 178 D CB 1.091 41.892 40.800 0.001 0.000 1.238 178 D HN 0.002 nan 8.370 nan 0.000 0.484 179 F N 0.566 120.499 119.950 -0.028 0.000 2.425 179 F HA 0.488 5.015 4.527 0.001 0.000 0.331 179 F C 0.800 176.579 175.800 -0.036 0.000 1.085 179 F CA -0.188 57.767 58.000 -0.075 0.000 1.028 179 F CB 1.125 40.080 39.000 -0.076 0.000 1.177 179 F HN 0.459 nan 8.300 nan 0.000 0.487 180 C N 1.372 120.771 119.300 0.165 0.000 3.253 180 C HA 0.825 5.286 4.460 0.001 0.000 0.361 180 C C -1.549 173.538 174.990 0.161 0.000 1.498 180 C CA -1.151 57.941 59.018 0.123 0.000 1.163 180 C CB 0.610 28.375 27.740 0.041 0.000 1.687 180 C HN 0.686 nan 8.230 nan 0.000 0.430 181 I N 0.920 121.568 120.570 0.130 0.000 2.969 181 I HA 0.876 5.047 4.170 0.001 0.000 0.307 181 I C 0.402 176.581 176.117 0.103 0.000 1.149 181 I CA 0.100 61.506 61.300 0.176 0.000 1.008 181 I CB 2.051 40.156 38.000 0.175 0.000 1.232 181 I HN 1.334 nan 8.210 nan 0.000 0.435 182 A N 2.742 125.629 122.820 0.111 0.000 2.524 182 A HA 0.961 5.281 4.320 0.001 0.000 0.286 182 A C -1.178 176.455 177.584 0.082 0.000 1.203 182 A CA -0.662 51.415 52.037 0.066 0.000 0.736 182 A CB 1.624 20.636 19.000 0.020 0.000 1.322 182 A HN 0.548 nan 8.150 nan 0.000 0.424 183 R N -0.525 120.003 120.500 0.047 0.000 2.532 183 R HA 0.825 5.166 4.340 0.001 0.000 0.295 183 R C -1.677 174.632 176.300 0.016 0.000 0.968 183 R CA -0.346 55.782 56.100 0.046 0.000 0.916 183 R CB 0.655 30.976 30.300 0.035 0.000 1.124 183 R HN 0.633 nan 8.270 nan 0.000 0.463 184 L N 2.050 123.284 121.223 0.019 0.000 2.434 184 L HA 0.448 4.788 4.340 0.001 0.000 0.260 184 L C 0.653 177.523 176.870 0.001 0.000 0.983 184 L CA -0.446 54.392 54.840 -0.003 0.000 0.820 184 L CB 2.436 44.482 42.059 -0.021 0.000 1.361 184 L HN 0.879 nan 8.230 nan 0.000 0.410 185 G N 1.093 109.889 108.800 -0.007 0.000 2.225 185 G HA2 -0.200 3.761 3.960 0.001 0.000 0.272 185 G HA3 -0.200 3.761 3.960 0.001 0.000 0.272 185 G C 1.034 175.935 174.900 0.003 0.000 0.996 185 G CA 1.044 46.142 45.100 -0.004 0.000 0.710 185 G HN 1.597 nan 8.290 nan 0.000 0.522 186 G N -1.308 107.495 108.800 0.005 0.000 2.267 186 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 186 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 186 G C 0.782 175.695 174.900 0.022 0.000 0.998 186 G CA 1.177 46.282 45.100 0.009 0.000 0.620 186 G HN 0.808 nan 8.290 nan 0.000 0.529 187 D N 0.166 120.584 120.400 0.029 0.000 2.602 187 D HA 0.156 4.797 4.640 0.001 0.000 0.284 187 D C 0.685 177.030 176.300 0.074 0.000 1.065 187 D CA 0.436 54.464 54.000 0.047 0.000 0.923 187 D CB 0.434 41.259 40.800 0.041 0.000 1.373 187 D HN 0.462 nan 8.370 nan 0.000 0.492 188 E N 0.464 120.697 120.200 0.054 0.000 2.392 188 E HA 0.244 4.594 4.350 0.001 0.000 0.264 188 E C -0.135 176.536 176.600 0.119 0.000 1.024 188 E CA -0.114 56.317 56.400 0.052 0.000 0.903 188 E CB 0.418 30.108 29.700 -0.017 0.000 0.963 188 E HN 0.139 nan 8.360 nan 0.000 0.432 189 F N 0.409 120.381 119.950 0.037 0.000 2.492 189 F HA 0.756 5.284 4.527 0.001 0.000 0.327 189 F C -0.440 175.385 175.800 0.041 0.000 1.079 189 F CA -0.644 57.384 58.000 0.048 0.000 0.967 189 F CB 1.983 41.028 39.000 0.075 0.000 1.169 189 F HN 0.262 nan 8.300 nan 0.000 0.472 190 T N 4.978 119.538 114.554 0.011 0.000 3.041 190 T HA 0.387 4.737 4.350 0.001 0.000 0.321 190 T C -1.956 172.903 174.700 0.264 0.000 1.184 190 T CA -0.533 61.433 62.100 -0.222 0.000 1.050 190 T CB 0.546 69.212 68.868 -0.337 0.000 1.159 190 T HN 0.723 nan 8.240 nan 0.000 0.469 191 F N 5.901 125.996 119.950 0.242 0.000 2.371 191 F HA 0.756 5.284 4.527 0.001 0.000 0.363 191 F C -0.177 175.671 175.800 0.079 0.000 1.122 191 F CA -0.313 57.819 58.000 0.220 0.000 1.129 191 F CB 0.270 39.443 39.000 0.288 0.000 1.173 191 F HN 0.434 nan 8.300 nan 0.000 0.489 192 K N 4.487 124.660 120.400 -0.379 0.000 2.507 192 K HA 0.318 4.639 4.320 0.001 0.000 0.284 192 K C -1.613 174.788 176.600 -0.331 0.000 1.038 192 K CA -1.371 54.693 56.287 -0.372 0.000 0.903 192 K CB 2.335 34.726 32.500 -0.181 0.000 1.531 192 K HN 0.472 nan 8.250 nan 0.000 0.430 193 K N 1.431 121.630 120.400 -0.335 0.000 2.130 193 K HA 0.331 4.651 4.320 0.001 0.000 0.268 193 K C -0.950 175.497 176.600 -0.255 0.000 0.983 193 K CA -0.642 55.371 56.287 -0.457 0.000 0.893 193 K CB 0.782 32.956 32.500 -0.543 0.000 1.066 193 K HN 0.308 nan 8.250 nan 0.000 0.450 194 L N 7.108 128.185 121.223 -0.244 0.000 2.280 194 L HA 0.484 4.825 4.340 0.001 0.000 0.287 194 L C -0.816 176.004 176.870 -0.083 0.000 1.023 194 L CA -0.529 54.238 54.840 -0.121 0.000 0.819 194 L CB 0.690 42.690 42.059 -0.099 0.000 1.212 194 L HN 0.619 nan 8.230 nan 0.000 0.420 195 I N 3.035 123.600 120.570 -0.009 0.000 2.656 195 I HA 0.475 4.646 4.170 0.001 0.000 0.292 195 I C -0.257 175.922 176.117 0.104 0.000 1.144 195 I CA -1.008 60.306 61.300 0.023 0.000 1.038 195 I CB 2.012 40.010 38.000 -0.003 0.000 1.244 195 I HN 0.548 nan 8.210 nan 0.000 0.420 196 R N 3.522 124.060 120.500 0.063 0.000 2.419 196 R HA 0.611 4.952 4.340 0.001 0.000 0.305 196 R C -0.047 176.303 176.300 0.084 0.000 1.242 196 R CA -0.367 55.785 56.100 0.086 0.000 1.105 196 R CB 0.377 30.700 30.300 0.038 0.000 1.116 196 R HN 0.846 nan 8.270 nan 0.000 0.523 197 G N 0.833 109.726 108.800 0.156 0.000 2.343 197 G HA2 0.300 4.261 3.960 0.001 0.000 0.319 197 G HA3 0.300 4.261 3.960 0.001 0.000 0.319 197 G C 0.200 175.134 174.900 0.057 0.000 1.126 197 G CA -0.935 44.178 45.100 0.021 0.000 0.889 197 G HN 0.547 nan 8.290 nan 0.000 0.457 198 S N 0.140 115.843 115.700 0.005 0.000 3.295 198 S HA -0.192 4.278 4.470 0.001 0.000 0.353 198 S C 1.545 176.178 174.600 0.055 0.000 1.155 198 S CA 1.667 59.879 58.200 0.020 0.000 0.996 198 S CB -1.464 61.744 63.200 0.013 0.000 0.932 198 S HN 2.661 nan 8.310 nan 0.000 0.556 199 G N 0.032 108.871 108.800 0.064 0.000 2.385 199 G HA2 -0.177 3.783 3.960 0.001 0.000 0.294 199 G HA3 -0.177 3.783 3.960 0.001 0.000 0.294 199 G C -0.541 174.416 174.900 0.096 0.000 1.070 199 G CA 0.534 45.673 45.100 0.065 0.000 1.172 199 G HN 0.852 nan 8.290 nan 0.000 0.516 200 Q N -1.403 118.501 119.800 0.174 0.000 2.590 200 Q HA 0.582 4.922 4.340 0.001 0.000 0.295 200 Q C -0.657 175.402 176.000 0.098 0.000 0.973 200 Q CA -0.821 55.049 55.803 0.112 0.000 0.768 200 Q CB 2.463 31.247 28.738 0.078 0.000 1.479 200 Q HN 0.773 nan 8.270 nan 0.000 0.419 201 V N 2.518 122.334 119.914 -0.163 0.000 2.455 201 V HA 0.436 4.556 4.120 0.001 0.000 0.273 201 V C -1.384 174.410 176.094 -0.501 0.000 1.045 201 V CA 0.490 62.670 62.300 -0.200 0.000 0.976 201 V CB -0.287 31.425 31.823 -0.184 0.000 0.993 201 V HN 0.563 nan 8.190 nan 0.000 0.475 202 F N 5.335 125.254 119.950 -0.051 0.000 2.603 202 F HA 0.680 5.208 4.527 0.001 0.000 0.317 202 F C -0.384 175.371 175.800 -0.074 0.000 1.066 202 F CA -0.797 57.169 58.000 -0.056 0.000 0.941 202 F CB 2.187 41.155 39.000 -0.052 0.000 1.291 202 F HN 0.231 nan 8.300 nan 0.000 0.472 203 L N 2.314 123.618 121.223 0.136 0.000 2.372 203 L HA 0.464 4.805 4.340 0.001 0.000 0.273 203 L C -0.781 176.113 176.870 0.040 0.000 0.989 203 L CA -0.451 54.405 54.840 0.026 0.000 0.841 203 L CB 1.687 43.731 42.059 -0.025 0.000 1.225 203 L HN 0.603 nan 8.230 nan 0.000 0.414 204 Q N 4.504 124.300 119.800 -0.007 0.000 2.306 204 Q HA 0.762 5.103 4.340 0.001 0.000 0.265 204 Q C -2.802 173.161 176.000 -0.062 0.000 1.022 204 Q CA -1.972 53.818 55.803 -0.021 0.000 0.853 204 Q CB 2.874 31.593 28.738 -0.031 0.000 1.327 204 Q HN 0.187 nan 8.270 nan 0.000 0.449 205 P HA 0.164 nan 4.420 nan 0.000 0.299 205 P C -0.239 177.101 177.300 0.068 0.000 1.323 205 P CA -0.734 62.369 63.100 0.006 0.000 0.896 205 P CB 0.959 32.683 31.700 0.040 0.000 1.081 206 L N 2.389 123.675 121.223 0.104 0.000 3.499 206 L HA 0.020 4.361 4.340 0.001 0.000 0.265 206 L C 0.366 177.313 176.870 0.127 0.000 1.324 206 L CA 1.324 56.239 54.840 0.126 0.000 1.067 206 L CB -2.255 39.920 42.059 0.194 0.000 1.487 206 L HN 0.501 nan 8.230 nan 0.000 0.415 207 N N 0.477 119.256 118.700 0.132 0.000 2.732 207 N HA 0.177 4.918 4.740 0.001 0.000 0.235 207 N C -1.719 173.847 175.510 0.093 0.000 1.466 207 N CA -1.134 51.995 53.050 0.132 0.000 0.751 207 N CB 1.259 39.895 38.487 0.249 0.000 1.317 207 N HN -0.130 nan 8.380 nan 0.000 0.525 208 P HA -0.215 nan 4.420 nan 0.000 0.218 208 P C 0.882 178.170 177.300 -0.020 0.000 1.146 208 P CA 1.014 64.126 63.100 0.020 0.000 0.820 208 P CB 0.430 32.130 31.700 -0.001 0.000 0.778 209 Q N -1.470 118.254 119.800 -0.126 0.000 2.624 209 Q HA -0.089 4.252 4.340 0.001 0.000 0.219 209 Q C -0.536 175.252 176.000 -0.353 0.000 0.973 209 Q CA 0.770 56.406 55.803 -0.277 0.000 0.983 209 Q CB -0.743 27.743 28.738 -0.420 0.000 0.992 209 Q HN 0.224 nan 8.270 nan 0.000 0.574 210 Y N -2.039 118.263 120.300 0.004 0.000 2.655 210 Y HA 0.459 5.009 4.550 0.001 0.000 0.336 210 Y C -2.091 173.808 175.900 -0.003 0.000 1.154 210 Y CA -2.759 55.342 58.100 0.001 0.000 1.055 210 Y CB 1.044 39.506 38.460 0.002 0.000 1.295 210 Y HN -0.035 nan 8.280 nan 0.000 0.465 211 P HA 0.521 nan 4.420 nan 0.000 0.346 211 P C -1.354 175.984 177.300 0.064 0.000 1.325 211 P CA -0.495 62.663 63.100 0.097 0.000 0.803 211 P CB 1.895 33.638 31.700 0.072 0.000 1.856 212 M N -0.100 119.533 119.600 0.055 0.000 2.422 212 M HA 0.307 4.787 4.480 0.001 0.000 0.200 212 M C -1.617 174.764 176.300 0.135 0.000 0.964 212 M CA -0.325 55.027 55.300 0.086 0.000 0.916 212 M CB 0.283 32.933 32.600 0.083 0.000 2.643 212 M HN 0.054 nan 8.290 nan 0.000 0.429 213 I N 6.528 127.145 120.570 0.078 0.000 2.533 213 I HA 0.229 4.400 4.170 0.001 0.000 0.284 213 I C -1.933 174.197 176.117 0.021 0.000 1.109 213 I CA -1.413 59.908 61.300 0.036 0.000 1.412 213 I CB 0.205 38.186 38.000 -0.032 0.000 1.396 213 I HN 0.410 nan 8.210 nan 0.000 0.543 218 S N 1.034 116.688 115.700 -0.077 0.000 2.593 218 S HA 0.108 4.578 4.470 0.001 0.000 0.217 218 S C 0.920 175.487 174.600 -0.055 0.000 0.966 218 S CA 0.335 58.501 58.200 -0.058 0.000 0.914 218 S CB -0.857 62.314 63.200 -0.047 0.000 0.776 218 S HN 0.425 nan 8.310 nan 0.000 0.523 219 C N 2.971 122.229 119.300 -0.070 0.000 2.644 219 C HA 0.758 5.219 4.460 0.001 0.000 0.417 219 C C 0.450 175.411 174.990 -0.048 0.000 1.304 219 C CA -1.266 57.717 59.018 -0.059 0.000 2.035 219 C CB -0.257 27.438 27.740 -0.074 0.000 2.673 219 C HN 0.466 nan 8.230 nan 0.000 0.602 220 S N 2.509 118.191 115.700 -0.030 0.000 2.605 220 S HA 0.542 5.013 4.470 0.001 0.000 0.308 220 S C -0.473 174.120 174.600 -0.012 0.000 1.113 220 S CA -0.616 57.569 58.200 -0.025 0.000 1.049 220 S CB 1.058 64.244 63.200 -0.022 0.000 1.001 220 S HN 1.213 nan 8.310 nan 0.000 0.480 221 V N 3.240 123.146 119.914 -0.014 0.000 3.484 221 V HA 0.237 4.358 4.120 0.001 0.000 0.304 221 V C 0.769 176.869 176.094 0.009 0.000 1.116 221 V CA 0.840 63.139 62.300 -0.001 0.000 1.187 221 V CB 1.529 33.348 31.823 -0.007 0.000 1.062 221 V HN 0.947 nan 8.190 nan 0.000 0.489 222 V N 1.667 121.593 119.914 0.020 0.000 3.193 222 V HA 0.656 4.777 4.120 0.001 0.000 0.237 222 V C 0.391 176.496 176.094 0.018 0.000 1.447 222 V CA 0.929 63.245 62.300 0.027 0.000 1.227 222 V CB 0.813 32.663 31.823 0.046 0.000 1.040 222 V HN 1.251 nan 8.190 nan 0.000 0.458 223 G N 0.134 108.934 108.800 -0.001 0.000 2.442 223 G HA2 0.351 4.311 3.960 0.001 0.000 0.296 223 G HA3 0.351 4.311 3.960 0.001 0.000 0.296 223 G C -1.543 173.331 174.900 -0.044 0.000 1.564 223 G CA -0.592 44.488 45.100 -0.034 0.000 0.828 223 G HN -0.013 nan 8.290 nan 0.000 0.571 224 K N 1.985 122.353 120.400 -0.052 0.000 2.291 224 K HA 0.439 4.760 4.320 0.001 0.000 0.242 224 K C 0.615 177.185 176.600 -0.050 0.000 1.098 224 K CA -0.461 55.812 56.287 -0.023 0.000 1.036 224 K CB 0.654 33.155 32.500 0.001 0.000 1.655 224 K HN 0.426 nan 8.250 nan 0.000 0.432 225 V N 5.561 125.443 119.914 -0.053 0.000 3.067 225 V HA -0.240 3.880 4.120 0.001 0.000 0.285 225 V C 1.153 177.229 176.094 -0.030 0.000 1.308 225 V CA 0.945 63.209 62.300 -0.061 0.000 1.374 225 V CB -0.565 31.307 31.823 0.082 0.000 0.808 225 V HN 0.655 nan 8.190 nan 0.000 0.448 226 I N 3.224 123.737 120.570 -0.096 0.000 3.445 226 I HA 0.505 4.676 4.170 0.001 0.000 0.288 226 I C 0.972 177.089 176.117 0.000 0.000 1.198 226 I CA 1.469 62.737 61.300 -0.052 0.000 1.417 226 I CB -0.066 37.877 38.000 -0.095 0.000 1.205 226 I HN 0.736 nan 8.210 nan 0.000 0.448 227 A N -0.172 122.655 122.820 0.011 0.000 2.535 227 A HA 0.872 5.192 4.320 0.001 0.000 0.296 227 A C -0.862 176.932 177.584 0.350 0.000 1.248 227 A CA 0.028 52.169 52.037 0.172 0.000 0.686 227 A CB 0.865 19.988 19.000 0.205 0.000 1.315 227 A HN 0.082 nan 8.150 nan 0.000 0.460 228 S N -1.514 114.387 115.700 0.334 0.000 2.568 228 S HA 0.603 5.074 4.470 0.001 0.000 0.293 228 S C -0.175 174.511 174.600 0.143 0.000 1.089 228 S CA 0.131 58.471 58.200 0.233 0.000 0.945 228 S CB 1.964 65.205 63.200 0.068 0.000 1.077 228 S HN 1.097 nan 8.310 nan 0.000 0.485 229 Q N 0.959 120.706 119.800 -0.089 0.000 2.279 229 Q HA 0.348 4.689 4.340 0.001 0.000 0.261 229 Q C -0.504 175.529 176.000 0.055 0.000 0.796 229 Q CA 0.010 55.782 55.803 -0.052 0.000 0.971 229 Q CB 0.152 28.784 28.738 -0.177 0.000 1.179 229 Q HN 0.837 nan 8.270 nan 0.000 0.505 230 W N -1.496 119.697 121.300 -0.179 0.000 3.238 230 W HA -0.260 4.401 4.660 0.001 0.000 0.320 230 W C -1.934 174.437 176.519 -0.246 0.000 0.077 230 W CA 0.120 57.365 57.345 -0.166 0.000 0.457 230 W CB -1.230 28.170 29.460 -0.100 0.000 2.521 230 W HN 0.209 nan 8.180 nan 0.000 0.421 231 P HA 0.122 nan 4.420 nan 0.000 0.204 231 P C 0.404 177.547 177.300 -0.262 0.000 1.180 231 P CA 2.857 65.907 63.100 -0.085 0.000 0.897 231 P CB 0.569 32.256 31.700 -0.022 0.000 0.737 232 E N -2.892 117.207 120.200 -0.168 0.000 1.292 232 E HA -0.109 4.241 4.350 0.001 0.000 0.213 232 E C 1.370 177.943 176.600 -0.045 0.000 1.008 232 E CA 0.551 56.860 56.400 -0.153 0.000 1.133 232 E CB -1.782 27.640 29.700 -0.463 0.000 4.713 232 E HN -0.191 nan 8.360 nan 0.000 0.657 233 E N 0.556 120.676 120.200 -0.133 0.000 2.324 233 E HA -0.179 4.172 4.350 0.001 0.000 0.205 233 E C 1.448 177.896 176.600 -0.254 0.000 1.031 233 E CA 1.993 58.311 56.400 -0.137 0.000 0.836 233 E CB -0.785 28.845 29.700 -0.116 0.000 0.742 233 E HN 0.631 nan 8.360 nan 0.000 0.491 234 T N -1.450 112.852 114.554 -0.420 0.000 3.118 234 T HA -0.127 4.223 4.350 0.001 0.000 0.269 234 T C 0.082 173.820 174.700 -1.603 0.000 1.166 234 T CA 0.572 62.072 62.100 -1.000 0.000 1.073 234 T CB -0.580 67.600 68.868 -1.147 0.000 0.884 234 T HN 0.042 nan 8.240 nan 0.000 0.550 235 F N 0.313 120.182 119.950 -0.134 0.000 3.164 235 F HA 0.645 5.173 4.527 0.001 0.000 0.375 235 F C 0.543 176.296 175.800 -0.078 0.000 1.257 235 F CA -0.968 56.971 58.000 -0.101 0.000 1.171 235 F CB 1.482 40.424 39.000 -0.096 0.000 1.588 235 F HN 0.283 nan 8.300 nan 0.000 0.604 236 G N 0.000 108.819 108.800 0.032 0.000 5.446 236 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 236 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 236 G CA 0.000 45.104 45.100 0.007 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925