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 3o05_1_B DATA FIRST_RESID 15 DATA SEQUENCE MLKGGVIMDV VTPEQAKIAE KSGACAVMAL ESIPADMRKS GKVCRMSDPK DATA SEQUENCE MIKDIMNSVS IPVMAKVRIG HFVEAQIIEA LEVDYIDESE VLTPADWTHH DATA SEQUENCE IEKDKFKVPF VCGAKDLGEA LRRINEGAAM IRTKGEAGTG DVSEAVKHIR DATA SEQUENCE RITEEIKACQ QLKSEDDIAK VAEEMRVPVS LLKDVLEKGK LPVVNFAAGG DATA SEQUENCE VATPADAALL MQLGCDGVFV GSGIFKSSNP VRLATAVVEA TTHFDNPSKL DATA SEQUENCE LEVSSDLGEL M 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.338 176.300 0.063 0.000 1.140 15 M CA 0.000 55.342 55.300 0.070 0.000 0.988 15 M CB 0.000 32.654 32.600 0.090 0.000 1.302 16 L N 1.440 122.703 121.223 0.067 0.000 2.477 16 L HA 0.231 4.572 4.340 0.002 0.000 0.220 16 L C 0.714 177.717 176.870 0.221 0.000 1.106 16 L CA 0.028 54.910 54.840 0.069 0.000 0.851 16 L CB -0.184 41.811 42.059 -0.106 0.000 0.994 16 L HN 0.257 nan 8.230 nan 0.000 0.462 17 K N 1.215 121.735 120.400 0.200 0.000 2.511 17 K HA 0.026 4.347 4.320 0.002 0.000 0.277 17 K C 1.148 177.752 176.600 0.007 0.000 1.025 17 K CA 1.156 57.522 56.287 0.131 0.000 1.112 17 K CB 0.090 32.643 32.500 0.088 0.000 0.859 17 K HN 0.249 nan 8.250 nan 0.000 0.485 18 G N 2.227 110.950 108.800 -0.128 0.000 2.148 18 G HA2 -0.224 3.737 3.960 0.002 0.000 0.254 18 G HA3 -0.224 3.737 3.960 0.002 0.000 0.254 18 G C 0.299 175.129 174.900 -0.118 0.000 0.981 18 G CA 0.003 45.024 45.100 -0.131 0.000 0.670 18 G HN 0.983 nan 8.290 nan 0.000 0.528 19 G N -1.596 107.139 108.800 -0.108 0.000 2.552 19 G HA2 0.716 4.677 3.960 0.002 0.000 0.324 19 G HA3 0.716 4.677 3.960 0.002 0.000 0.324 19 G C -0.624 174.222 174.900 -0.090 0.000 1.217 19 G CA -0.196 44.869 45.100 -0.058 0.000 0.989 19 G HN 0.890 nan 8.290 nan 0.000 0.490 20 V N 0.591 120.463 119.914 -0.069 0.000 2.417 20 V HA 0.384 4.505 4.120 0.002 0.000 0.291 20 V C -0.491 175.542 176.094 -0.101 0.000 1.024 20 V CA -0.453 61.797 62.300 -0.082 0.000 0.861 20 V CB 1.270 33.061 31.823 -0.053 0.000 0.985 20 V HN 0.511 nan 8.190 nan 0.000 0.436 21 I N 5.878 126.330 120.570 -0.198 0.000 2.336 21 I HA 0.478 4.649 4.170 0.002 0.000 0.292 21 I C 0.104 176.198 176.117 -0.039 0.000 0.991 21 I CA 0.081 61.254 61.300 -0.212 0.000 1.227 21 I CB 1.419 39.092 38.000 -0.545 0.000 1.366 21 I HN 0.442 nan 8.210 nan 0.000 0.466 22 M N 4.441 124.063 119.600 0.037 0.000 2.364 22 M HA 0.377 4.858 4.480 0.002 0.000 0.334 22 M C -1.048 175.344 176.300 0.154 0.000 1.107 22 M CA -0.933 54.439 55.300 0.120 0.000 0.988 22 M CB 1.509 34.199 32.600 0.149 0.000 1.673 22 M HN 0.367 nan 8.290 nan 0.000 0.441 23 D N 2.849 123.359 120.400 0.183 0.000 2.390 23 D HA 0.344 4.985 4.640 0.002 0.000 0.249 23 D C -0.570 175.812 176.300 0.136 0.000 1.144 23 D CA 0.175 54.263 54.000 0.146 0.000 0.880 23 D CB 0.957 41.839 40.800 0.137 0.000 1.182 23 D HN 0.404 nan 8.370 nan 0.000 0.451 24 V N 0.030 119.960 119.914 0.027 0.000 2.841 24 V HA 0.534 4.655 4.120 0.002 0.000 0.310 24 V C 0.480 176.504 176.094 -0.115 0.000 1.090 24 V CA -0.895 61.336 62.300 -0.115 0.000 0.930 24 V CB 1.761 33.504 31.823 -0.133 0.000 1.014 24 V HN 0.299 nan 8.190 nan 0.000 0.425 25 V N 0.275 120.082 119.914 -0.178 0.000 3.528 25 V HA 0.518 4.639 4.120 0.002 0.000 0.294 25 V C 0.563 176.587 176.094 -0.117 0.000 1.404 25 V CA 1.015 63.246 62.300 -0.115 0.000 1.065 25 V CB -0.428 31.341 31.823 -0.090 0.000 0.904 25 V HN 1.387 nan 8.190 nan 0.000 0.435 26 T N -4.547 109.913 114.554 -0.157 0.000 2.843 26 T HA 0.595 4.946 4.350 0.002 0.000 0.302 26 T C -2.596 172.035 174.700 -0.114 0.000 1.232 26 T CA -1.082 60.946 62.100 -0.121 0.000 1.009 26 T CB 1.646 70.441 68.868 -0.122 0.000 1.254 26 T HN -0.093 nan 8.240 nan 0.000 0.504 27 P HA -0.034 nan 4.420 nan 0.000 0.216 27 P C 1.450 178.714 177.300 -0.059 0.000 1.150 27 P CA 0.928 63.994 63.100 -0.056 0.000 0.837 27 P CB 0.151 31.828 31.700 -0.038 0.000 0.786 28 E N -0.303 119.856 120.200 -0.068 0.000 2.106 28 E HA -0.171 4.180 4.350 0.002 0.000 0.192 28 E C 2.064 178.615 176.600 -0.081 0.000 0.984 28 E CA 1.085 57.453 56.400 -0.053 0.000 0.806 28 E CB -0.501 29.174 29.700 -0.042 0.000 0.750 28 E HN 0.462 nan 8.360 nan 0.000 0.458 29 Q N 0.134 119.812 119.800 -0.203 0.000 2.079 29 Q HA -0.049 4.292 4.340 0.002 0.000 0.200 29 Q C 2.185 178.087 176.000 -0.164 0.000 0.974 29 Q CA 1.236 56.792 55.803 -0.413 0.000 0.840 29 Q CB -0.147 28.041 28.738 -0.916 0.000 0.898 29 Q HN 0.213 nan 8.270 nan 0.000 0.430 30 A N 1.754 124.509 122.820 -0.110 0.000 1.940 30 A HA -0.218 4.103 4.320 0.002 0.000 0.219 30 A C 1.964 179.563 177.584 0.026 0.000 1.176 30 A CA 1.392 53.417 52.037 -0.020 0.000 0.631 30 A CB -0.272 18.712 19.000 -0.027 0.000 0.814 30 A HN 0.151 nan 8.150 nan 0.000 0.446 31 K N -0.342 120.068 120.400 0.016 0.000 2.026 31 K HA -0.070 4.251 4.320 0.002 0.000 0.208 31 K C 1.904 178.542 176.600 0.064 0.000 1.048 31 K CA 1.417 57.723 56.287 0.032 0.000 0.929 31 K CB -0.532 31.980 32.500 0.021 0.000 0.713 31 K HN 0.569 nan 8.250 nan 0.000 0.439 32 I N 1.536 122.167 120.570 0.102 0.000 2.163 32 I HA -0.308 3.863 4.170 0.002 0.000 0.243 32 I C 2.645 178.856 176.117 0.158 0.000 1.085 32 I CA 1.259 62.653 61.300 0.156 0.000 1.347 32 I CB -0.492 37.684 38.000 0.293 0.000 1.044 32 I HN 0.124 nan 8.210 nan 0.000 0.408 33 A N 0.222 123.166 122.820 0.207 0.000 1.883 33 A HA -0.304 4.017 4.320 0.002 0.000 0.217 33 A C 2.324 179.957 177.584 0.081 0.000 1.186 33 A CA 2.179 54.312 52.037 0.162 0.000 0.624 33 A CB -0.759 18.346 19.000 0.176 0.000 0.822 33 A HN 0.513 nan 8.150 nan 0.000 0.444 34 E N -0.271 119.968 120.200 0.065 0.000 2.051 34 E HA -0.228 4.123 4.350 0.002 0.000 0.192 34 E C 2.036 178.657 176.600 0.035 0.000 0.991 34 E CA 1.504 57.928 56.400 0.040 0.000 0.799 34 E CB -0.127 29.593 29.700 0.032 0.000 0.748 34 E HN 0.605 nan 8.360 nan 0.000 0.449 35 K N -0.082 120.343 120.400 0.040 0.000 2.097 35 K HA -0.064 4.257 4.320 0.002 0.000 0.206 35 K C 2.216 178.833 176.600 0.028 0.000 1.049 35 K CA 1.266 57.573 56.287 0.033 0.000 0.933 35 K CB -0.012 32.510 32.500 0.036 0.000 0.717 35 K HN -0.018 nan 8.250 nan 0.000 0.442 36 S N -0.803 114.916 115.700 0.032 0.000 2.481 36 S HA -0.012 4.459 4.470 0.002 0.000 0.231 36 S C 1.156 175.765 174.600 0.015 0.000 0.996 36 S CA 0.985 59.197 58.200 0.019 0.000 0.942 36 S CB 0.314 63.520 63.200 0.011 0.000 0.768 36 S HN 0.636 nan 8.310 nan 0.000 0.520 37 G N 0.713 109.524 108.800 0.018 0.000 2.148 37 G HA2 -0.098 3.863 3.960 0.002 0.000 0.203 37 G HA3 -0.098 3.863 3.960 0.002 0.000 0.203 37 G C 0.132 175.035 174.900 0.005 0.000 0.993 37 G CA -0.208 44.899 45.100 0.012 0.000 0.661 37 G HN 0.795 nan 8.290 nan 0.000 0.518 38 A N -0.079 122.746 122.820 0.010 0.000 2.565 38 A HA 0.397 4.718 4.320 0.002 0.000 0.237 38 A C 2.027 179.608 177.584 -0.006 0.000 1.053 38 A CA 1.097 53.135 52.037 0.001 0.000 0.755 38 A CB -0.190 18.822 19.000 0.019 0.000 0.980 38 A HN 1.857 nan 8.150 nan 0.000 0.506 39 C N 0.834 120.121 119.300 -0.023 0.000 2.514 39 C HA 0.558 5.019 4.460 0.002 0.000 0.271 39 C C 1.025 175.994 174.990 -0.036 0.000 1.399 39 C CA 0.226 59.230 59.018 -0.023 0.000 1.765 39 C CB -1.820 25.906 27.740 -0.023 0.000 1.893 39 C HN 1.663 nan 8.230 nan 0.000 0.531 40 A N -0.824 121.965 122.820 -0.052 0.000 2.586 40 A HA 0.683 5.004 4.320 0.002 0.000 0.290 40 A C -1.423 176.143 177.584 -0.029 0.000 1.086 40 A CA -0.015 51.992 52.037 -0.050 0.000 0.665 40 A CB 0.674 19.606 19.000 -0.113 0.000 1.279 40 A HN 0.852 nan 8.150 nan 0.000 0.423 41 V N 0.587 120.499 119.914 -0.003 0.000 2.823 41 V HA 0.805 4.926 4.120 0.002 0.000 0.312 41 V C -0.932 175.182 176.094 0.034 0.000 1.072 41 V CA -0.607 61.708 62.300 0.024 0.000 0.937 41 V CB 1.843 33.683 31.823 0.029 0.000 1.013 41 V HN 1.197 nan 8.190 nan 0.000 0.430 42 M N 6.660 126.296 119.600 0.060 0.000 2.044 42 M HA 0.759 5.240 4.480 0.002 0.000 0.333 42 M C -0.232 176.091 176.300 0.038 0.000 1.004 42 M CA -0.152 55.190 55.300 0.069 0.000 0.954 42 M CB 0.849 33.527 32.600 0.130 0.000 1.468 42 M HN 0.799 nan 8.290 nan 0.000 0.414 43 A N 5.839 128.669 122.820 0.015 0.000 2.409 43 A HA 0.650 4.971 4.320 0.002 0.000 0.267 43 A C -1.089 176.488 177.584 -0.012 0.000 1.127 43 A CA -0.456 51.577 52.037 -0.006 0.000 0.795 43 A CB -0.336 18.656 19.000 -0.013 0.000 1.061 43 A HN 1.113 nan 8.150 nan 0.000 0.502 44 L N 0.287 121.499 121.223 -0.018 0.000 2.505 44 L HA 0.574 4.915 4.340 0.002 0.000 0.259 44 L C 0.396 177.249 176.870 -0.028 0.000 0.952 44 L CA -0.526 54.301 54.840 -0.021 0.000 0.840 44 L CB 1.561 43.613 42.059 -0.012 0.000 1.358 44 L HN 0.757 nan 8.230 nan 0.000 0.409 45 E N 1.067 121.250 120.200 -0.029 0.000 2.435 45 E HA 0.124 4.475 4.350 0.002 0.000 0.195 45 E C -0.152 176.433 176.600 -0.025 0.000 1.029 45 E CA 0.675 57.056 56.400 -0.030 0.000 0.865 45 E CB 0.220 29.902 29.700 -0.029 0.000 0.833 45 E HN 0.753 nan 8.360 nan 0.000 0.510 46 S N 0.262 115.950 115.700 -0.020 0.000 2.533 46 S HA 0.454 4.926 4.470 0.002 0.000 0.271 46 S C -0.580 174.017 174.600 -0.005 0.000 1.143 46 S CA -0.993 57.200 58.200 -0.012 0.000 0.891 46 S CB 0.921 64.113 63.200 -0.012 0.000 1.105 46 S HN 0.180 nan 8.310 nan 0.000 0.468 47 I N 3.121 123.693 120.570 0.003 0.000 2.406 47 I HA 0.255 4.426 4.170 0.002 0.000 0.293 47 I C -1.652 174.471 176.117 0.010 0.000 1.101 47 I CA -2.131 59.177 61.300 0.013 0.000 1.334 47 I CB 0.888 38.902 38.000 0.023 0.000 1.421 47 I HN 0.518 nan 8.210 nan 0.000 0.513 48 P HA -0.188 nan 4.420 nan 0.000 0.220 48 P C 1.471 178.777 177.300 0.010 0.000 1.148 48 P CA 0.955 64.057 63.100 0.004 0.000 0.803 48 P CB 0.257 31.955 31.700 -0.003 0.000 0.782 49 A N 0.418 123.247 122.820 0.015 0.000 1.883 49 A HA -0.248 4.073 4.320 0.002 0.000 0.217 49 A C 1.942 179.537 177.584 0.018 0.000 1.186 49 A CA 2.310 54.359 52.037 0.019 0.000 0.624 49 A CB -1.404 17.610 19.000 0.023 0.000 0.822 49 A HN 0.122 nan 8.150 nan 0.000 0.444 50 D N -0.385 120.025 120.400 0.018 0.000 2.097 50 D HA -0.119 4.522 4.640 0.002 0.000 0.197 50 D C 2.108 178.416 176.300 0.014 0.000 0.984 50 D CA 1.211 55.220 54.000 0.016 0.000 0.826 50 D CB -0.447 40.362 40.800 0.015 0.000 0.973 50 D HN 0.327 nan 8.370 nan 0.000 0.460 51 M N 0.390 119.997 119.600 0.012 0.000 2.082 51 M HA -0.155 4.326 4.480 0.002 0.000 0.258 51 M C 2.303 178.611 176.300 0.015 0.000 1.069 51 M CA 1.194 56.500 55.300 0.010 0.000 1.102 51 M CB -0.771 31.832 32.600 0.006 0.000 1.336 51 M HN 0.019 nan 8.290 nan 0.000 0.404 52 R N 0.722 121.232 120.500 0.017 0.000 2.096 52 R HA -0.165 4.176 4.340 0.002 0.000 0.240 52 R C 1.960 178.274 176.300 0.024 0.000 1.139 52 R CA 1.643 57.757 56.100 0.023 0.000 0.952 52 R CB -0.084 30.230 30.300 0.024 0.000 0.854 52 R HN 0.362 nan 8.270 nan 0.000 0.436 53 K N -0.493 119.919 120.400 0.020 0.000 2.504 53 K HA 0.015 4.336 4.320 0.002 0.000 0.195 53 K C 1.418 178.029 176.600 0.017 0.000 1.036 53 K CA 0.743 57.041 56.287 0.019 0.000 0.984 53 K CB 0.311 32.821 32.500 0.017 0.000 0.788 53 K HN 0.059 nan 8.250 nan 0.000 0.488 54 S N -0.524 115.186 115.700 0.016 0.000 2.535 54 S HA 0.100 4.571 4.470 0.002 0.000 0.214 54 S C 1.253 175.863 174.600 0.016 0.000 0.980 54 S CA 0.470 58.678 58.200 0.014 0.000 0.907 54 S CB 0.789 63.996 63.200 0.012 0.000 0.790 54 S HN 0.578 nan 8.310 nan 0.000 0.510 55 G N 1.940 110.752 108.800 0.020 0.000 2.184 55 G HA2 -0.261 3.700 3.960 0.002 0.000 0.264 55 G HA3 -0.261 3.700 3.960 0.002 0.000 0.264 55 G C 0.086 175.000 174.900 0.025 0.000 0.975 55 G CA 0.146 45.260 45.100 0.024 0.000 0.642 55 G HN 0.343 nan 8.290 nan 0.000 0.536 56 K N 0.330 120.741 120.400 0.020 0.000 2.380 56 K HA 0.401 4.722 4.320 0.002 0.000 0.267 56 K C 0.794 177.406 176.600 0.020 0.000 0.990 56 K CA -0.302 55.995 56.287 0.017 0.000 0.946 56 K CB 1.104 33.611 32.500 0.011 0.000 0.937 56 K HN 0.150 nan 8.250 nan 0.000 0.491 57 V N 2.623 122.548 119.914 0.019 0.000 2.488 57 V HA 0.047 4.168 4.120 0.002 0.000 0.277 57 V C 0.103 176.200 176.094 0.006 0.000 1.046 57 V CA -0.599 61.712 62.300 0.019 0.000 0.986 57 V CB 0.565 32.402 31.823 0.023 0.000 0.989 57 V HN 0.709 nan 8.190 nan 0.000 0.475 58 C N 6.925 126.225 119.300 -0.000 0.000 2.303 58 C HA 0.704 5.165 4.460 0.002 0.000 0.326 58 C C 0.591 175.564 174.990 -0.028 0.000 1.285 58 C CA -0.988 58.022 59.018 -0.014 0.000 1.675 58 C CB 0.031 27.763 27.740 -0.014 0.000 2.289 58 C HN 0.922 nan 8.230 nan 0.000 0.512 59 R N 1.716 122.192 120.500 -0.039 0.000 3.029 59 R HA 0.584 4.925 4.340 0.002 0.000 0.239 59 R C -0.151 176.101 176.300 -0.081 0.000 1.351 59 R CA -1.080 54.981 56.100 -0.065 0.000 1.052 59 R CB 0.743 31.003 30.300 -0.068 0.000 1.354 59 R HN 0.738 nan 8.270 nan 0.000 0.499 60 M N 1.487 121.014 119.600 -0.122 0.000 2.226 60 M HA -0.036 4.446 4.480 0.002 0.000 0.352 60 M C -0.530 175.721 176.300 -0.082 0.000 1.226 60 M CA 1.009 56.240 55.300 -0.115 0.000 0.943 60 M CB 0.509 33.011 32.600 -0.162 0.000 1.805 60 M HN 0.536 nan 8.290 nan 0.000 0.465 61 S N 3.138 118.800 115.700 -0.064 0.000 2.593 61 S HA 0.034 4.506 4.470 0.002 0.000 0.269 61 S C -0.248 174.323 174.600 -0.048 0.000 1.334 61 S CA -0.641 57.529 58.200 -0.049 0.000 1.015 61 S CB 0.561 63.736 63.200 -0.041 0.000 0.912 61 S HN 0.755 nan 8.310 nan 0.000 0.541 62 D N 1.733 122.109 120.400 -0.039 0.000 2.472 62 D HA 0.034 4.675 4.640 0.002 0.000 0.248 62 D C -1.615 174.666 176.300 -0.032 0.000 1.174 62 D CA -1.388 52.592 54.000 -0.034 0.000 0.883 62 D CB 0.925 41.708 40.800 -0.027 0.000 1.149 62 D HN 0.098 nan 8.370 nan 0.000 0.488 63 P HA -0.174 nan 4.420 nan 0.000 0.218 63 P C 1.169 178.456 177.300 -0.022 0.000 1.146 63 P CA 1.405 64.489 63.100 -0.027 0.000 0.813 63 P CB 0.162 31.849 31.700 -0.023 0.000 0.778 64 K N -0.561 119.827 120.400 -0.020 0.000 2.155 64 K HA -0.072 4.249 4.320 0.002 0.000 0.203 64 K C 2.069 178.657 176.600 -0.020 0.000 1.052 64 K CA 1.094 57.370 56.287 -0.018 0.000 0.948 64 K CB -0.568 31.922 32.500 -0.016 0.000 0.728 64 K HN 0.033 nan 8.250 nan 0.000 0.448 65 M N 0.609 120.195 119.600 -0.023 0.000 2.175 65 M HA -0.052 4.429 4.480 0.002 0.000 0.264 65 M C 1.678 177.962 176.300 -0.027 0.000 1.063 65 M CA 1.428 56.712 55.300 -0.026 0.000 1.119 65 M CB 0.032 32.614 32.600 -0.029 0.000 1.377 65 M HN 0.200 nan 8.290 nan 0.000 0.415 66 I N 0.140 120.694 120.570 -0.026 0.000 2.315 66 I HA -0.255 3.917 4.170 0.002 0.000 0.248 66 I C 2.315 178.420 176.117 -0.020 0.000 1.117 66 I CA 0.977 62.262 61.300 -0.024 0.000 1.404 66 I CB -0.422 37.563 38.000 -0.026 0.000 1.071 66 I HN 0.255 nan 8.210 nan 0.000 0.419 67 K N 1.243 121.632 120.400 -0.018 0.000 2.097 67 K HA -0.166 4.155 4.320 0.002 0.000 0.205 67 K C 1.551 178.143 176.600 -0.014 0.000 1.050 67 K CA 1.536 57.814 56.287 -0.015 0.000 0.938 67 K CB -0.209 32.283 32.500 -0.013 0.000 0.718 67 K HN 0.143 nan 8.250 nan 0.000 0.442 68 D N 0.155 120.545 120.400 -0.017 0.000 2.178 68 D HA -0.121 4.521 4.640 0.002 0.000 0.201 68 D C 1.799 178.088 176.300 -0.019 0.000 0.980 68 D CA 1.057 55.047 54.000 -0.018 0.000 0.842 68 D CB 0.004 40.792 40.800 -0.021 0.000 0.948 68 D HN 0.289 nan 8.370 nan 0.000 0.472 69 I N 0.076 120.634 120.570 -0.021 0.000 2.333 69 I HA -0.176 3.995 4.170 0.002 0.000 0.246 69 I C 2.347 178.456 176.117 -0.012 0.000 1.106 69 I CA 0.577 61.864 61.300 -0.021 0.000 1.411 69 I CB -0.050 37.935 38.000 -0.025 0.000 1.082 69 I HN -0.098 nan 8.210 nan 0.000 0.420 70 M N 0.252 119.846 119.600 -0.009 0.000 2.202 70 M HA -0.222 4.260 4.480 0.002 0.000 0.262 70 M C 1.489 177.787 176.300 -0.003 0.000 1.063 70 M CA 1.563 56.861 55.300 -0.004 0.000 1.097 70 M CB -0.486 32.111 32.600 -0.005 0.000 1.382 70 M HN 0.214 nan 8.290 nan 0.000 0.413 71 N N -0.315 118.382 118.700 -0.006 0.000 2.515 71 N HA -0.026 4.715 4.740 0.002 0.000 0.185 71 N C 1.506 177.013 175.510 -0.004 0.000 1.109 71 N CA 1.200 54.247 53.050 -0.005 0.000 0.903 71 N CB -0.082 38.401 38.487 -0.007 0.000 0.969 71 N HN 0.396 nan 8.380 nan 0.000 0.450 72 S N -1.287 114.410 115.700 -0.005 0.000 2.523 72 S HA 0.208 4.679 4.470 0.002 0.000 0.217 72 S C 0.545 175.146 174.600 0.001 0.000 0.996 72 S CA -0.328 57.869 58.200 -0.005 0.000 0.921 72 S CB -0.143 63.051 63.200 -0.011 0.000 0.829 72 S HN -0.019 nan 8.310 nan 0.000 0.495 73 V N -1.474 118.442 119.914 0.003 0.000 3.188 73 V HA 0.784 4.905 4.120 0.002 0.000 0.305 73 V C 0.156 176.256 176.094 0.010 0.000 1.232 73 V CA -0.267 62.038 62.300 0.008 0.000 1.043 73 V CB 1.454 33.284 31.823 0.011 0.000 1.068 73 V HN 0.171 nan 8.190 nan 0.000 0.439 74 S N 0.854 116.562 115.700 0.012 0.000 2.559 74 S HA 0.406 4.877 4.470 0.002 0.000 0.226 74 S C 0.540 175.151 174.600 0.017 0.000 1.000 74 S CA 0.202 58.410 58.200 0.013 0.000 0.948 74 S CB -0.594 62.613 63.200 0.012 0.000 0.870 74 S HN 1.051 nan 8.310 nan 0.000 0.497 75 I N -0.694 119.888 120.570 0.019 0.000 2.886 75 I HA 0.547 4.718 4.170 0.002 0.000 0.299 75 I C -2.876 173.259 176.117 0.030 0.000 1.044 75 I CA -2.684 58.630 61.300 0.023 0.000 1.310 75 I CB -0.230 37.780 38.000 0.017 0.000 1.441 75 I HN -0.223 nan 8.210 nan 0.000 0.578 76 P HA 0.141 nan 4.420 nan 0.000 0.267 76 P C -0.812 176.524 177.300 0.061 0.000 1.200 76 P CA -0.123 63.024 63.100 0.077 0.000 0.772 76 P CB 0.739 32.529 31.700 0.149 0.000 0.855 77 V N 3.826 123.781 119.914 0.069 0.000 2.555 77 V HA 0.426 4.547 4.120 0.002 0.000 0.302 77 V C 0.291 176.430 176.094 0.075 0.000 1.038 77 V CA -0.418 61.912 62.300 0.050 0.000 0.887 77 V CB 1.411 33.248 31.823 0.024 0.000 0.991 77 V HN 0.469 nan 8.190 nan 0.000 0.434 78 M N 3.422 123.058 119.600 0.061 0.000 2.644 78 M HA 0.880 5.361 4.480 0.002 0.000 0.316 78 M C -0.280 176.032 176.300 0.020 0.000 1.200 78 M CA -0.607 54.732 55.300 0.065 0.000 0.944 78 M CB 2.189 34.836 32.600 0.078 0.000 1.691 78 M HN 0.701 nan 8.290 nan 0.000 0.471 79 A N 1.420 124.233 122.820 -0.013 0.000 2.498 79 A HA 0.723 5.044 4.320 0.002 0.000 0.298 79 A C -1.238 176.312 177.584 -0.057 0.000 1.075 79 A CA -0.927 51.089 52.037 -0.035 0.000 0.714 79 A CB 1.702 20.672 19.000 -0.049 0.000 1.299 79 A HN 0.816 nan 8.150 nan 0.000 0.407 80 K N 0.352 120.720 120.400 -0.053 0.000 2.118 80 K HA 0.619 4.940 4.320 0.002 0.000 0.267 80 K C -0.362 176.195 176.600 -0.071 0.000 0.991 80 K CA -0.571 55.681 56.287 -0.060 0.000 0.916 80 K CB 1.791 34.260 32.500 -0.051 0.000 1.041 80 K HN 0.736 nan 8.250 nan 0.000 0.455 81 V N -1.092 118.786 119.914 -0.061 0.000 3.074 81 V HA 0.535 4.656 4.120 0.002 0.000 0.314 81 V C -0.425 175.640 176.094 -0.049 0.000 1.117 81 V CA -1.395 60.866 62.300 -0.065 0.000 1.014 81 V CB 1.693 33.493 31.823 -0.039 0.000 1.057 81 V HN 0.672 nan 8.190 nan 0.000 0.438 82 R N 1.343 121.809 120.500 -0.056 0.000 2.543 82 R HA 0.477 4.818 4.340 0.002 0.000 0.277 82 R C -0.171 176.095 176.300 -0.057 0.000 1.074 82 R CA -0.376 55.690 56.100 -0.057 0.000 1.076 82 R CB 0.640 30.925 30.300 -0.025 0.000 0.993 82 R HN 0.699 nan 8.270 nan 0.000 0.459 83 I N 2.217 122.690 120.570 -0.161 0.000 2.821 83 I HA -0.190 3.981 4.170 0.002 0.000 0.294 83 I C 1.466 177.451 176.117 -0.219 0.000 1.210 83 I CA 1.546 62.692 61.300 -0.256 0.000 1.430 83 I CB 0.322 38.041 38.000 -0.469 0.000 1.356 83 I HN 1.028 nan 8.210 nan 0.000 0.563 84 G N 4.262 112.987 108.800 -0.126 0.000 2.205 84 G HA2 -0.344 3.618 3.960 0.002 0.000 0.261 84 G HA3 -0.344 3.618 3.960 0.002 0.000 0.261 84 G C 0.362 175.297 174.900 0.059 0.000 0.980 84 G CA 0.167 45.264 45.100 -0.006 0.000 0.632 84 G HN 0.811 nan 8.290 nan 0.000 0.533 85 H N 0.629 119.666 119.070 -0.054 0.000 2.982 85 H HA 0.458 5.015 4.556 0.002 0.000 0.261 85 H C 1.709 177.000 175.328 -0.061 0.000 1.603 85 H CA -0.383 55.583 56.048 -0.137 0.000 1.398 85 H CB -0.498 29.186 29.762 -0.130 0.000 1.693 85 H HN 0.375 nan 8.280 nan 0.000 0.535 86 F N 1.068 121.156 119.950 0.230 0.000 2.502 86 F HA -0.023 4.505 4.527 0.002 0.000 0.298 86 F C 1.245 177.270 175.800 0.376 0.000 1.111 86 F CA 0.070 58.254 58.000 0.306 0.000 1.445 86 F CB -0.682 38.494 39.000 0.292 0.000 1.081 86 F HN 0.226 nan 8.300 nan 0.000 0.558 87 V N 0.913 120.894 119.914 0.113 0.000 2.407 87 V HA -0.187 3.934 4.120 0.002 0.000 0.245 87 V C 2.362 178.552 176.094 0.160 0.000 1.041 87 V CA 1.882 64.296 62.300 0.190 0.000 1.040 87 V CB -0.630 31.237 31.823 0.073 0.000 0.671 87 V HN 0.326 nan 8.190 nan 0.000 0.455 88 E N 0.522 120.746 120.200 0.039 0.000 2.097 88 E HA -0.263 4.088 4.350 0.002 0.000 0.196 88 E C 2.317 178.919 176.600 0.003 0.000 1.000 88 E CA 1.495 57.795 56.400 -0.167 0.000 0.804 88 E CB -0.313 29.116 29.700 -0.452 0.000 0.740 88 E HN 0.605 nan 8.360 nan 0.000 0.454 89 A N 1.051 123.938 122.820 0.112 0.000 1.902 89 A HA -0.252 4.069 4.320 0.002 0.000 0.217 89 A C 2.035 179.789 177.584 0.283 0.000 1.181 89 A CA 1.417 53.516 52.037 0.103 0.000 0.623 89 A CB -0.428 18.587 19.000 0.024 0.000 0.818 89 A HN 0.183 nan 8.150 nan 0.000 0.443 90 Q N -0.490 119.589 119.800 0.465 0.000 2.096 90 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 90 Q C 1.990 178.109 176.000 0.198 0.000 0.982 90 Q CA 1.623 57.670 55.803 0.405 0.000 0.850 90 Q CB -0.337 28.580 28.738 0.299 0.000 0.901 90 Q HN 0.752 nan 8.270 nan 0.000 0.422 91 I N 0.203 120.848 120.570 0.126 0.000 2.179 91 I HA -0.261 3.910 4.170 0.002 0.000 0.242 91 I C 1.941 178.077 176.117 0.032 0.000 1.088 91 I CA 0.728 62.062 61.300 0.056 0.000 1.357 91 I CB -0.205 37.804 38.000 0.016 0.000 1.051 91 I HN 0.247 nan 8.210 nan 0.000 0.409 92 I N 0.644 121.223 120.570 0.014 0.000 2.315 92 I HA -0.257 3.915 4.170 0.002 0.000 0.248 92 I C 2.522 178.631 176.117 -0.013 0.000 1.117 92 I CA 1.482 62.767 61.300 -0.024 0.000 1.404 92 I CB -1.234 36.722 38.000 -0.074 0.000 1.071 92 I HN 0.386 nan 8.210 nan 0.000 0.419 93 E N 1.229 121.449 120.200 0.034 0.000 2.077 93 E HA -0.204 4.147 4.350 0.002 0.000 0.193 93 E C 2.269 178.898 176.600 0.047 0.000 0.989 93 E CA 1.428 57.864 56.400 0.060 0.000 0.800 93 E CB 0.068 29.894 29.700 0.211 0.000 0.746 93 E HN 0.404 nan 8.360 nan 0.000 0.452 94 A N 0.897 123.751 122.820 0.056 0.000 2.019 94 A HA -0.143 4.178 4.320 0.002 0.000 0.219 94 A C 2.064 179.656 177.584 0.014 0.000 1.164 94 A CA 0.999 53.056 52.037 0.034 0.000 0.644 94 A CB -0.455 18.567 19.000 0.037 0.000 0.805 94 A HN 0.384 nan 8.150 nan 0.000 0.449 95 L N -0.383 120.844 121.223 0.007 0.000 2.376 95 L HA 0.023 4.364 4.340 0.002 0.000 0.219 95 L C 0.477 177.341 176.870 -0.010 0.000 1.133 95 L CA 1.556 56.393 54.840 -0.005 0.000 0.816 95 L CB -0.608 41.444 42.059 -0.012 0.000 0.933 95 L HN 0.579 nan 8.230 nan 0.000 0.449 96 E N -0.680 119.513 120.200 -0.013 0.000 2.596 96 E HA -0.175 4.176 4.350 0.002 0.000 0.272 96 E C 0.261 176.842 176.600 -0.032 0.000 1.039 96 E CA 0.456 56.842 56.400 -0.022 0.000 0.804 96 E CB -2.578 27.113 29.700 -0.015 0.000 1.373 96 E HN 0.458 nan 8.360 nan 0.000 0.404 97 V N -2.219 117.671 119.914 -0.040 0.000 3.237 97 V HA 0.040 4.161 4.120 0.002 0.000 0.305 97 V C 1.292 177.348 176.094 -0.065 0.000 1.096 97 V CA 0.439 62.716 62.300 -0.039 0.000 1.130 97 V CB 1.100 32.896 31.823 -0.044 0.000 1.048 97 V HN 0.091 nan 8.190 nan 0.000 0.484 98 D N 0.278 120.660 120.400 -0.031 0.000 2.249 98 D HA 0.106 4.747 4.640 0.002 0.000 0.205 98 D C -0.296 175.809 176.300 -0.325 0.000 0.962 98 D CA 1.674 55.609 54.000 -0.109 0.000 0.860 98 D CB 0.232 41.068 40.800 0.060 0.000 0.955 98 D HN 0.707 nan 8.370 nan 0.000 0.505 99 Y N -0.629 119.603 120.300 -0.114 0.000 2.544 99 Y HA 0.421 4.973 4.550 0.002 0.000 0.342 99 Y C -0.426 175.329 175.900 -0.240 0.000 1.062 99 Y CA -0.842 57.160 58.100 -0.163 0.000 1.023 99 Y CB 2.088 40.487 38.460 -0.103 0.000 1.308 99 Y HN -0.331 nan 8.280 nan 0.000 0.457 100 I N 2.291 122.699 120.570 -0.271 0.000 2.406 100 I HA 0.226 4.398 4.170 0.002 0.000 0.290 100 I C -1.063 174.914 176.117 -0.233 0.000 0.999 100 I CA -0.649 60.400 61.300 -0.418 0.000 1.124 100 I CB 1.514 38.917 38.000 -0.994 0.000 1.289 100 I HN 0.542 nan 8.210 nan 0.000 0.441 101 D N 6.581 126.921 120.400 -0.100 0.000 2.359 101 D HA 0.055 4.697 4.640 0.002 0.000 0.230 101 D C -0.152 176.149 176.300 0.001 0.000 1.118 101 D CA -0.239 53.738 54.000 -0.037 0.000 0.844 101 D CB 0.942 41.698 40.800 -0.073 0.000 1.059 101 D HN 0.470 nan 8.370 nan 0.000 0.493 102 E N 3.024 123.288 120.200 0.107 0.000 1.932 102 E HA 0.148 4.499 4.350 0.002 0.000 0.275 102 E C -1.010 175.603 176.600 0.023 0.000 1.159 102 E CA -0.231 56.234 56.400 0.108 0.000 0.905 102 E CB 0.265 30.086 29.700 0.202 0.000 1.059 102 E HN 0.183 nan 8.360 nan 0.000 0.400 103 S N 3.627 119.309 115.700 -0.029 0.000 2.449 103 S HA 0.057 4.528 4.470 0.002 0.000 0.310 103 S C 0.922 175.475 174.600 -0.078 0.000 1.096 103 S CA -0.799 57.364 58.200 -0.060 0.000 1.095 103 S CB 1.156 64.313 63.200 -0.072 0.000 1.007 103 S HN 0.669 nan 8.310 nan 0.000 0.474 104 E N 4.696 124.853 120.200 -0.071 0.000 2.409 104 E HA -0.060 4.292 4.350 0.002 0.000 0.198 104 E C 1.270 177.832 176.600 -0.064 0.000 1.024 104 E CA 0.789 57.139 56.400 -0.084 0.000 0.861 104 E CB -0.413 29.259 29.700 -0.047 0.000 0.788 104 E HN 0.488 nan 8.360 nan 0.000 0.521 105 V N 1.434 121.317 119.914 -0.052 0.000 2.548 105 V HA -0.068 4.053 4.120 0.002 0.000 0.249 105 V C 1.822 177.895 176.094 -0.036 0.000 1.055 105 V CA 0.809 63.089 62.300 -0.034 0.000 1.065 105 V CB -0.467 31.337 31.823 -0.031 0.000 0.681 105 V HN 0.170 nan 8.190 nan 0.000 0.462 106 L N -0.026 121.165 121.223 -0.054 0.000 2.475 106 L HA 0.214 4.555 4.340 0.002 0.000 0.253 106 L C 0.656 177.482 176.870 -0.073 0.000 1.198 106 L CA -0.147 54.660 54.840 -0.055 0.000 0.814 106 L CB 0.124 42.145 42.059 -0.064 0.000 1.134 106 L HN 0.075 nan 8.230 nan 0.000 0.478 107 T N 1.910 116.432 114.554 -0.055 0.000 2.769 107 T HA 0.161 4.512 4.350 0.002 0.000 0.293 107 T C -2.281 172.331 174.700 -0.147 0.000 0.931 107 T CA -0.861 61.206 62.100 -0.056 0.000 1.139 107 T CB 0.383 69.253 68.868 0.004 0.000 0.881 107 T HN 0.298 nan 8.240 nan 0.000 0.532 108 P HA 0.174 nan 4.420 nan 0.000 0.265 108 P C 0.142 177.212 177.300 -0.383 0.000 1.193 108 P CA -0.119 62.649 63.100 -0.554 0.000 0.765 108 P CB 0.536 31.460 31.700 -1.293 0.000 0.823 109 A N 2.309 124.970 122.820 -0.265 0.000 2.044 109 A HA 0.066 4.388 4.320 0.002 0.000 0.213 109 A C 0.630 178.123 177.584 -0.153 0.000 1.169 109 A CA 0.971 52.922 52.037 -0.144 0.000 0.724 109 A CB -0.061 18.888 19.000 -0.084 0.000 0.840 109 A HN 0.480 nan 8.150 nan 0.000 0.463 110 D N -2.117 118.149 120.400 -0.222 0.000 2.620 110 D HA 0.313 4.954 4.640 0.002 0.000 0.252 110 D C -0.654 175.536 176.300 -0.183 0.000 1.207 110 D CA -0.602 53.342 54.000 -0.094 0.000 0.884 110 D CB 0.682 41.483 40.800 0.002 0.000 1.262 110 D HN 0.284 nan 8.370 nan 0.000 0.552 111 W N 2.157 123.433 121.300 -0.041 0.000 3.180 111 W HA 0.063 4.724 4.660 0.001 0.000 0.254 111 W C 1.714 178.191 176.519 -0.070 0.000 1.318 111 W CA 0.113 57.426 57.345 -0.054 0.000 1.608 111 W CB 0.703 30.142 29.460 -0.035 0.000 1.124 111 W HN 0.333 nan 8.180 nan 0.000 0.694 112 T N -2.653 111.944 114.554 0.071 0.000 3.085 112 T HA 0.088 4.439 4.350 0.002 0.000 0.241 112 T C 0.121 174.648 174.700 -0.288 0.000 0.988 112 T CA 0.485 62.502 62.100 -0.138 0.000 1.117 112 T CB 0.041 68.750 68.868 -0.266 0.000 0.978 112 T HN -0.188 nan 8.240 nan 0.000 0.454 113 H N 1.372 120.486 119.070 0.072 0.000 2.489 113 H HA 0.400 4.957 4.556 0.002 0.000 0.343 113 H C -0.281 175.080 175.328 0.054 0.000 1.086 113 H CA -0.517 55.586 56.048 0.092 0.000 1.198 113 H CB 1.006 30.814 29.762 0.077 0.000 1.490 113 H HN 0.313 nan 8.280 nan 0.000 0.504 114 H N 1.788 120.912 119.070 0.091 0.000 2.581 114 H HA 0.181 4.738 4.556 0.002 0.000 0.369 114 H C 0.761 176.121 175.328 0.054 0.000 1.351 114 H CA -0.378 55.691 56.048 0.036 0.000 1.434 114 H CB 1.569 31.317 29.762 -0.023 0.000 1.558 114 H HN 0.412 nan 8.280 nan 0.000 0.608 115 I N 1.137 121.781 120.570 0.123 0.000 2.692 115 I HA -0.097 4.075 4.170 0.002 0.000 0.284 115 I C 0.712 176.806 176.117 -0.039 0.000 1.159 115 I CA 0.561 61.900 61.300 0.065 0.000 1.423 115 I CB 0.308 38.275 38.000 -0.055 0.000 1.380 115 I HN 0.408 nan 8.210 nan 0.000 0.580 116 E N 6.189 126.387 120.200 -0.003 0.000 1.775 116 E HA 0.018 4.369 4.350 0.002 0.000 0.266 116 E C 0.505 177.111 176.600 0.011 0.000 1.191 116 E CA -0.066 56.317 56.400 -0.027 0.000 1.048 116 E CB 0.270 29.937 29.700 -0.056 0.000 1.081 116 E HN 0.429 nan 8.360 nan 0.000 0.434 117 K N 1.156 121.431 120.400 -0.208 0.000 2.211 117 K HA -0.141 4.180 4.320 0.002 0.000 0.203 117 K C 1.176 177.797 176.600 0.034 0.000 1.050 117 K CA 1.271 57.300 56.287 -0.430 0.000 0.945 117 K CB 0.095 32.096 32.500 -0.833 0.000 0.732 117 K HN 0.368 nan 8.250 nan 0.000 0.451 118 D N 0.713 121.129 120.400 0.027 0.000 2.378 118 D HA -0.119 4.522 4.640 0.002 0.000 0.227 118 D C 0.704 177.049 176.300 0.075 0.000 1.012 118 D CA 0.720 54.757 54.000 0.061 0.000 0.905 118 D CB -0.021 40.789 40.800 0.016 0.000 0.895 118 D HN 0.118 nan 8.370 nan 0.000 0.532 119 K N -0.604 119.860 120.400 0.107 0.000 2.358 119 K HA 0.168 4.489 4.320 0.002 0.000 0.197 119 K C -0.217 176.311 176.600 -0.121 0.000 1.025 119 K CA -0.159 56.105 56.287 -0.039 0.000 1.104 119 K CB 0.409 32.818 32.500 -0.153 0.000 0.855 119 K HN 0.135 nan 8.250 nan 0.000 0.531 120 F N 0.691 120.686 119.950 0.075 0.000 2.497 120 F HA 0.283 4.811 4.527 0.002 0.000 0.331 120 F C 1.531 177.395 175.800 0.106 0.000 1.060 120 F CA -0.876 57.209 58.000 0.142 0.000 0.989 120 F CB 1.388 40.596 39.000 0.347 0.000 1.245 120 F HN -0.339 nan 8.300 nan 0.000 0.486 121 K N 0.381 120.935 120.400 0.258 0.000 2.242 121 K HA 0.112 4.433 4.320 0.002 0.000 0.200 121 K C 0.205 176.868 176.600 0.106 0.000 1.050 121 K CA 0.370 56.738 56.287 0.136 0.000 0.981 121 K CB 0.460 33.001 32.500 0.067 0.000 0.795 121 K HN 0.354 nan 8.250 nan 0.000 0.477 122 V N 4.413 124.396 119.914 0.115 0.000 2.655 122 V HA 0.058 4.179 4.120 0.002 0.000 0.300 122 V C -2.410 173.665 176.094 -0.032 0.000 1.044 122 V CA -1.744 60.529 62.300 -0.044 0.000 1.095 122 V CB 0.730 32.478 31.823 -0.125 0.000 0.952 122 V HN 0.068 nan 8.190 nan 0.000 0.485 123 P HA 0.296 nan 4.420 nan 0.000 0.275 123 P C -1.159 176.141 177.300 -0.001 0.000 1.228 123 P CA 0.108 63.199 63.100 -0.015 0.000 0.786 123 P CB 0.338 31.956 31.700 -0.138 0.000 0.927 124 F N 0.592 120.557 119.950 0.024 0.000 2.492 124 F HA 0.454 4.982 4.527 0.002 0.000 0.327 124 F C 0.478 176.313 175.800 0.058 0.000 1.079 124 F CA -0.960 57.053 58.000 0.021 0.000 0.967 124 F CB 1.845 40.820 39.000 -0.041 0.000 1.169 124 F HN 0.037 nan 8.300 nan 0.000 0.472 125 V N 3.119 123.153 119.914 0.200 0.000 2.547 125 V HA 0.624 4.745 4.120 0.002 0.000 0.299 125 V C -1.063 175.080 176.094 0.081 0.000 1.040 125 V CA -0.430 61.932 62.300 0.104 0.000 0.913 125 V CB 1.102 32.942 31.823 0.028 0.000 0.992 125 V HN 0.894 nan 8.190 nan 0.000 0.449 126 C N 4.481 123.806 119.300 0.042 0.000 2.707 126 C HA 0.833 5.294 4.460 0.002 0.000 0.313 126 C C 0.743 175.718 174.990 -0.025 0.000 1.209 126 C CA -0.510 58.519 59.018 0.018 0.000 1.635 126 C CB 1.314 29.062 27.740 0.014 0.000 2.206 126 C HN 1.165 nan 8.230 nan 0.000 0.485 127 G N 0.795 109.575 108.800 -0.033 0.000 2.476 127 G HA2 0.637 4.599 3.960 0.002 0.000 0.269 127 G HA3 0.637 4.599 3.960 0.002 0.000 0.269 127 G C -0.701 174.170 174.900 -0.048 0.000 1.195 127 G CA 0.109 45.183 45.100 -0.043 0.000 0.843 127 G HN 1.348 nan 8.290 nan 0.000 0.545 128 A N 1.076 123.859 122.820 -0.062 0.000 2.547 128 A HA 0.667 4.988 4.320 0.002 0.000 0.297 128 A C 0.303 177.764 177.584 -0.206 0.000 1.056 128 A CA -0.715 51.259 52.037 -0.104 0.000 0.688 128 A CB 1.629 20.588 19.000 -0.067 0.000 1.282 128 A HN 0.613 nan 8.150 nan 0.000 0.400 129 K N 0.175 120.386 120.400 -0.315 0.000 2.354 129 K HA 0.197 4.518 4.320 0.002 0.000 0.194 129 K C -0.396 176.052 176.600 -0.254 0.000 1.045 129 K CA 1.096 57.006 56.287 -0.629 0.000 1.026 129 K CB 0.339 32.493 32.500 -0.577 0.000 0.866 129 K HN 0.882 nan 8.250 nan 0.000 0.530 130 D N -1.708 118.615 120.400 -0.128 0.000 2.759 130 D HA 0.006 4.647 4.640 0.002 0.000 0.321 130 D C 0.372 176.650 176.300 -0.037 0.000 1.267 130 D CA -0.810 53.159 54.000 -0.051 0.000 0.933 130 D CB 0.244 41.022 40.800 -0.037 0.000 1.431 130 D HN -0.202 nan 8.370 nan 0.000 0.504 131 L N 0.713 121.925 121.223 -0.018 0.000 2.027 131 L HA 0.201 4.542 4.340 0.002 0.000 0.206 131 L C 2.179 179.034 176.870 -0.024 0.000 1.074 131 L CA 2.707 57.538 54.840 -0.015 0.000 0.745 131 L CB -1.167 40.889 42.059 -0.005 0.000 0.898 131 L HN 0.724 nan 8.230 nan 0.000 0.433 132 G N -0.981 107.803 108.800 -0.026 0.000 2.514 132 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 132 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 132 G C 1.465 176.336 174.900 -0.048 0.000 1.198 132 G CA 0.961 46.043 45.100 -0.031 0.000 0.780 132 G HN 0.530 nan 8.290 nan 0.000 0.565 133 E N 0.440 120.605 120.200 -0.059 0.000 2.058 133 E HA -0.113 4.238 4.350 0.002 0.000 0.194 133 E C 2.981 179.528 176.600 -0.088 0.000 0.997 133 E CA 0.842 57.190 56.400 -0.086 0.000 0.801 133 E CB -0.235 29.409 29.700 -0.093 0.000 0.746 133 E HN 0.415 nan 8.360 nan 0.000 0.450 134 A N 1.171 123.954 122.820 -0.062 0.000 1.883 134 A HA -0.179 4.142 4.320 0.002 0.000 0.217 134 A C 2.198 179.756 177.584 -0.044 0.000 1.186 134 A CA 1.159 53.169 52.037 -0.046 0.000 0.624 134 A CB -0.653 18.334 19.000 -0.021 0.000 0.822 134 A HN 0.139 nan 8.150 nan 0.000 0.444 135 L N -1.266 119.933 121.223 -0.039 0.000 2.056 135 L HA -0.172 4.169 4.340 0.002 0.000 0.207 135 L C 2.881 179.722 176.870 -0.048 0.000 1.078 135 L CA 1.373 56.193 54.840 -0.033 0.000 0.749 135 L CB -0.562 41.483 42.059 -0.023 0.000 0.901 135 L HN 0.373 nan 8.230 nan 0.000 0.433 136 R N -0.307 120.152 120.500 -0.067 0.000 2.081 136 R HA -0.116 4.225 4.340 0.002 0.000 0.235 136 R C 2.478 178.707 176.300 -0.118 0.000 1.131 136 R CA 0.987 57.034 56.100 -0.088 0.000 0.960 136 R CB -0.261 29.975 30.300 -0.108 0.000 0.856 136 R HN 0.311 nan 8.270 nan 0.000 0.436 137 R N 0.753 121.166 120.500 -0.144 0.000 2.081 137 R HA -0.087 4.254 4.340 0.002 0.000 0.235 137 R C 2.290 178.541 176.300 -0.082 0.000 1.131 137 R CA 1.262 57.274 56.100 -0.148 0.000 0.960 137 R CB -0.713 29.504 30.300 -0.139 0.000 0.856 137 R HN 0.304 nan 8.270 nan 0.000 0.436 138 I N 1.388 121.927 120.570 -0.051 0.000 2.226 138 I HA -0.283 3.888 4.170 0.002 0.000 0.245 138 I C 2.206 178.307 176.117 -0.027 0.000 1.100 138 I CA 1.290 62.576 61.300 -0.024 0.000 1.374 138 I CB -0.377 37.618 38.000 -0.009 0.000 1.057 138 I HN 0.144 nan 8.210 nan 0.000 0.413 139 N N 1.141 119.820 118.700 -0.035 0.000 2.149 139 N HA -0.222 4.519 4.740 0.002 0.000 0.188 139 N C 1.641 177.129 175.510 -0.036 0.000 1.019 139 N CA 1.511 54.543 53.050 -0.030 0.000 0.857 139 N CB -0.038 38.431 38.487 -0.030 0.000 0.997 139 N HN 0.340 nan 8.380 nan 0.000 0.426 140 E N -1.677 118.489 120.200 -0.055 0.000 2.418 140 E HA 0.108 4.460 4.350 0.002 0.000 0.197 140 E C 0.803 177.359 176.600 -0.074 0.000 1.026 140 E CA 0.611 56.972 56.400 -0.064 0.000 0.862 140 E CB 0.038 29.687 29.700 -0.085 0.000 0.799 140 E HN 0.504 nan 8.360 nan 0.000 0.518 141 G N 0.280 109.047 108.800 -0.056 0.000 2.183 141 G HA2 -0.166 3.795 3.960 0.002 0.000 0.168 141 G HA3 -0.166 3.795 3.960 0.002 0.000 0.168 141 G C 0.247 175.139 174.900 -0.013 0.000 1.008 141 G CA -0.307 44.773 45.100 -0.034 0.000 0.677 141 G HN 0.402 nan 8.290 nan 0.000 0.498 142 A N 0.401 123.209 122.820 -0.021 0.000 2.546 142 A HA 0.679 5.000 4.320 0.002 0.000 0.243 142 A C 1.592 179.223 177.584 0.080 0.000 1.063 142 A CA 1.324 53.388 52.037 0.044 0.000 0.757 142 A CB 0.609 19.623 19.000 0.023 0.000 0.991 142 A HN 1.744 nan 8.150 nan 0.000 0.503 143 A N 2.607 125.507 122.820 0.134 0.000 2.178 143 A HA 0.450 4.771 4.320 0.002 0.000 0.211 143 A C 0.742 178.390 177.584 0.107 0.000 1.157 143 A CA 1.189 53.300 52.037 0.123 0.000 0.780 143 A CB -0.117 18.976 19.000 0.154 0.000 0.828 143 A HN 1.089 nan 8.150 nan 0.000 0.476 144 M N 0.076 119.733 119.600 0.096 0.000 2.414 144 M HA 0.480 4.961 4.480 0.002 0.000 0.287 144 M C -2.481 173.853 176.300 0.056 0.000 1.181 144 M CA -0.636 54.700 55.300 0.060 0.000 0.933 144 M CB 1.481 34.076 32.600 -0.008 0.000 1.732 144 M HN -0.054 nan 8.290 nan 0.000 0.486 145 I N 3.862 124.475 120.570 0.071 0.000 2.562 145 I HA 0.635 4.807 4.170 0.002 0.000 0.301 145 I C -0.402 175.782 176.117 0.112 0.000 1.003 145 I CA -0.414 60.925 61.300 0.064 0.000 1.127 145 I CB 1.969 40.002 38.000 0.056 0.000 1.304 145 I HN 0.820 nan 8.210 nan 0.000 0.446 146 R N 1.439 121.980 120.500 0.068 0.000 2.808 146 R HA 0.668 5.009 4.340 0.002 0.000 0.272 146 R C -0.536 175.803 176.300 0.065 0.000 0.995 146 R CA -0.705 55.461 56.100 0.109 0.000 0.917 146 R CB 1.332 31.627 30.300 -0.008 0.000 1.217 146 R HN 0.624 nan 8.270 nan 0.000 0.471 147 T N -0.803 113.819 114.554 0.112 0.000 2.802 147 T HA 0.139 4.490 4.350 0.002 0.000 0.305 147 T C 0.683 175.464 174.700 0.135 0.000 1.053 147 T CA -0.469 61.725 62.100 0.157 0.000 1.058 147 T CB 0.925 69.910 68.868 0.195 0.000 0.988 147 T HN 0.712 nan 8.240 nan 0.000 0.539 148 K N 0.962 121.511 120.400 0.249 0.000 2.262 148 K HA 0.230 4.551 4.320 0.002 0.000 0.200 148 K C 1.679 178.387 176.600 0.179 0.000 1.049 148 K CA 0.411 56.792 56.287 0.157 0.000 0.979 148 K CB -0.667 31.887 32.500 0.090 0.000 0.773 148 K HN 0.952 nan 8.250 nan 0.000 0.474 149 G N 2.113 111.044 108.800 0.219 0.000 2.564 149 G HA2 -0.322 3.639 3.960 0.002 0.000 0.309 149 G HA3 -0.322 3.639 3.960 0.002 0.000 0.309 149 G C -0.387 174.538 174.900 0.041 0.000 1.320 149 G CA 0.241 45.349 45.100 0.012 0.000 0.941 149 G HN 0.326 nan 8.290 nan 0.000 0.543 150 E N -0.270 119.936 120.200 0.010 0.000 2.580 150 E HA 0.627 4.978 4.350 0.002 0.000 0.248 150 E C 0.394 177.005 176.600 0.019 0.000 1.018 150 E CA 0.388 56.800 56.400 0.020 0.000 0.775 150 E CB 0.563 30.266 29.700 0.005 0.000 1.378 150 E HN 1.119 nan 8.360 nan 0.000 0.401 151 A N 2.007 124.840 122.820 0.023 0.000 2.477 151 A HA 0.503 4.824 4.320 0.002 0.000 0.246 151 A C 1.420 179.018 177.584 0.022 0.000 1.078 151 A CA 0.670 52.719 52.037 0.021 0.000 0.770 151 A CB -0.133 18.875 19.000 0.014 0.000 1.011 151 A HN 1.184 nan 8.150 nan 0.000 0.494 152 G N 1.335 110.151 108.800 0.026 0.000 2.184 152 G HA2 -0.317 3.644 3.960 0.002 0.000 0.264 152 G HA3 -0.317 3.644 3.960 0.002 0.000 0.264 152 G C 0.960 175.873 174.900 0.021 0.000 0.975 152 G CA 1.640 46.756 45.100 0.026 0.000 0.642 152 G HN 2.014 nan 8.290 nan 0.000 0.536 153 T N -2.673 111.891 114.554 0.017 0.000 3.051 153 T HA 0.415 4.766 4.350 0.002 0.000 0.255 153 T C 2.480 177.186 174.700 0.010 0.000 1.085 153 T CA 1.582 63.689 62.100 0.013 0.000 1.109 153 T CB 0.153 69.027 68.868 0.009 0.000 0.921 153 T HN 2.149 nan 8.240 nan 0.000 0.488 154 G N 1.619 110.425 108.800 0.010 0.000 2.168 154 G HA2 -0.234 3.727 3.960 0.002 0.000 0.257 154 G HA3 -0.234 3.727 3.960 0.002 0.000 0.257 154 G C -0.246 174.655 174.900 0.001 0.000 0.997 154 G CA 0.296 45.401 45.100 0.007 0.000 0.708 154 G HN 0.763 nan 8.290 nan 0.000 0.520 155 D N -0.201 120.197 120.400 -0.003 0.000 2.392 155 D HA 0.466 5.107 4.640 0.002 0.000 0.228 155 D C 1.094 177.382 176.300 -0.020 0.000 1.074 155 D CA -0.236 53.758 54.000 -0.010 0.000 0.838 155 D CB 1.406 42.200 40.800 -0.010 0.000 1.067 155 D HN 0.092 nan 8.370 nan 0.000 0.511 156 V N 3.728 123.629 119.914 -0.021 0.000 3.217 156 V HA -0.122 3.999 4.120 0.002 0.000 0.264 156 V C 1.970 178.032 176.094 -0.052 0.000 1.135 156 V CA 2.039 64.322 62.300 -0.029 0.000 1.142 156 V CB -0.388 31.422 31.823 -0.021 0.000 0.754 156 V HN 0.672 nan 8.190 nan 0.000 0.484 157 S N -1.050 114.618 115.700 -0.053 0.000 2.423 157 S HA -0.153 4.319 4.470 0.002 0.000 0.231 157 S C 1.798 176.325 174.600 -0.122 0.000 1.014 157 S CA 1.109 59.269 58.200 -0.066 0.000 0.965 157 S CB -0.326 62.847 63.200 -0.045 0.000 0.785 157 S HN 0.646 nan 8.310 nan 0.000 0.495 158 E N 1.933 122.038 120.200 -0.157 0.000 2.072 158 E HA 0.025 4.376 4.350 0.002 0.000 0.191 158 E C 2.478 178.749 176.600 -0.548 0.000 0.985 158 E CA 1.233 57.436 56.400 -0.328 0.000 0.801 158 E CB -0.745 28.815 29.700 -0.233 0.000 0.750 158 E HN 0.662 nan 8.360 nan 0.000 0.452 159 A N 0.945 123.597 122.820 -0.279 0.000 1.902 159 A HA -0.144 4.177 4.320 0.002 0.000 0.217 159 A C 2.612 180.119 177.584 -0.128 0.000 1.181 159 A CA 1.459 53.392 52.037 -0.172 0.000 0.623 159 A CB -0.696 18.275 19.000 -0.048 0.000 0.818 159 A HN 0.136 nan 8.150 nan 0.000 0.443 160 V N 0.381 120.229 119.914 -0.111 0.000 2.295 160 V HA -0.287 3.834 4.120 0.002 0.000 0.246 160 V C 2.573 178.632 176.094 -0.058 0.000 1.049 160 V CA 2.422 64.684 62.300 -0.063 0.000 1.024 160 V CB -0.634 31.160 31.823 -0.050 0.000 0.648 160 V HN 0.737 nan 8.190 nan 0.000 0.447 161 K N -0.517 119.817 120.400 -0.110 0.000 2.063 161 K HA -0.240 4.081 4.320 0.002 0.000 0.208 161 K C 2.056 178.688 176.600 0.053 0.000 1.048 161 K CA 2.132 58.386 56.287 -0.054 0.000 0.928 161 K CB -0.294 32.152 32.500 -0.090 0.000 0.713 161 K HN 0.691 nan 8.250 nan 0.000 0.442 162 H N -0.555 118.519 119.070 0.008 0.000 2.363 162 H HA -0.089 4.468 4.556 0.002 0.000 0.301 162 H C 2.151 177.484 175.328 0.007 0.000 1.074 162 H CA 0.929 56.983 56.048 0.008 0.000 1.354 162 H CB 0.087 29.855 29.762 0.010 0.000 1.397 162 H HN 0.163 nan 8.280 nan 0.000 0.516 163 I N 1.084 121.725 120.570 0.118 0.000 2.252 163 I HA -0.209 3.963 4.170 0.002 0.000 0.245 163 I C 2.169 178.313 176.117 0.044 0.000 1.102 163 I CA 1.149 62.488 61.300 0.064 0.000 1.385 163 I CB -0.140 37.879 38.000 0.030 0.000 1.064 163 I HN 0.070 nan 8.210 nan 0.000 0.414 164 R N 0.132 120.654 120.500 0.036 0.000 2.091 164 R HA -0.173 4.168 4.340 0.002 0.000 0.238 164 R C 2.448 178.769 176.300 0.036 0.000 1.136 164 R CA 1.464 57.581 56.100 0.027 0.000 0.959 164 R CB -0.862 29.449 30.300 0.019 0.000 0.856 164 R HN 0.428 nan 8.270 nan 0.000 0.437 165 R N 0.629 121.162 120.500 0.055 0.000 2.075 165 R HA -0.023 4.318 4.340 0.002 0.000 0.232 165 R C 2.400 178.721 176.300 0.035 0.000 1.126 165 R CA 1.101 57.230 56.100 0.050 0.000 0.963 165 R CB -0.196 30.147 30.300 0.071 0.000 0.858 165 R HN 0.141 nan 8.270 nan 0.000 0.435 166 I N 0.193 120.786 120.570 0.038 0.000 2.179 166 I HA -0.275 3.896 4.170 0.002 0.000 0.242 166 I C 2.111 178.240 176.117 0.020 0.000 1.088 166 I CA 1.651 62.966 61.300 0.025 0.000 1.357 166 I CB -0.398 37.618 38.000 0.028 0.000 1.051 166 I HN 0.242 nan 8.210 nan 0.000 0.409 167 T N -0.083 114.484 114.554 0.022 0.000 2.684 167 T HA -0.265 4.086 4.350 0.002 0.000 0.267 167 T C 1.806 176.515 174.700 0.015 0.000 1.036 167 T CA 1.754 63.864 62.100 0.016 0.000 1.148 167 T CB -0.316 68.560 68.868 0.014 0.000 0.863 167 T HN 0.461 nan 8.240 nan 0.000 0.436 168 E N 1.020 121.229 120.200 0.016 0.000 2.051 168 E HA -0.208 4.143 4.350 0.002 0.000 0.192 168 E C 2.073 178.680 176.600 0.012 0.000 0.991 168 E CA 1.292 57.701 56.400 0.014 0.000 0.799 168 E CB -0.049 29.661 29.700 0.016 0.000 0.748 168 E HN 0.589 nan 8.360 nan 0.000 0.449 169 E N 0.361 120.569 120.200 0.013 0.000 2.106 169 E HA -0.152 4.200 4.350 0.002 0.000 0.192 169 E C 2.244 178.849 176.600 0.008 0.000 0.984 169 E CA 1.035 57.441 56.400 0.009 0.000 0.806 169 E CB -0.057 29.648 29.700 0.007 0.000 0.750 169 E HN 0.382 nan 8.360 nan 0.000 0.458 170 I N 1.349 121.924 120.570 0.009 0.000 2.163 170 I HA -0.324 3.847 4.170 0.002 0.000 0.243 170 I C 2.619 178.741 176.117 0.008 0.000 1.085 170 I CA 1.295 62.600 61.300 0.008 0.000 1.347 170 I CB -0.267 37.739 38.000 0.010 0.000 1.044 170 I HN 0.061 nan 8.210 nan 0.000 0.408 171 K N 1.525 121.931 120.400 0.009 0.000 2.057 171 K HA -0.179 4.142 4.320 0.002 0.000 0.207 171 K C 2.194 178.798 176.600 0.007 0.000 1.049 171 K CA 1.549 57.841 56.287 0.008 0.000 0.931 171 K CB -0.146 32.359 32.500 0.009 0.000 0.714 171 K HN 0.261 nan 8.250 nan 0.000 0.440 172 A N 0.803 123.627 122.820 0.007 0.000 1.933 172 A HA -0.159 4.162 4.320 0.002 0.000 0.218 172 A C 2.372 179.959 177.584 0.005 0.000 1.175 172 A CA 1.633 53.674 52.037 0.006 0.000 0.628 172 A CB -0.973 18.031 19.000 0.007 0.000 0.814 172 A HN 0.588 nan 8.150 nan 0.000 0.444 173 C N -0.962 118.341 119.300 0.005 0.000 2.435 173 C HA -0.072 4.389 4.460 0.002 0.000 0.279 173 C C 2.735 177.728 174.990 0.005 0.000 1.321 173 C CA 1.036 60.057 59.018 0.004 0.000 1.752 173 C CB -1.333 26.409 27.740 0.004 0.000 1.959 173 C HN 0.660 nan 8.230 nan 0.000 0.500 174 Q N -0.030 119.773 119.800 0.005 0.000 2.364 174 Q HA -0.145 4.196 4.340 0.002 0.000 0.207 174 Q C 2.139 178.142 176.000 0.005 0.000 0.970 174 Q CA 0.881 56.687 55.803 0.005 0.000 0.888 174 Q CB -0.057 28.685 28.738 0.006 0.000 0.951 174 Q HN 0.667 nan 8.270 nan 0.000 0.469 175 Q N -0.074 119.729 119.800 0.005 0.000 2.389 175 Q HA 0.053 4.394 4.340 0.002 0.000 0.204 175 Q C 0.306 176.308 176.000 0.004 0.000 0.944 175 Q CA 0.431 56.237 55.803 0.005 0.000 0.908 175 Q CB 0.180 28.921 28.738 0.005 0.000 1.002 175 Q HN 0.388 nan 8.270 nan 0.000 0.493 176 L N 1.540 122.765 121.223 0.004 0.000 2.410 176 L HA 0.083 4.424 4.340 0.002 0.000 0.273 176 L C 1.190 178.062 176.870 0.003 0.000 1.144 176 L CA 0.218 55.060 54.840 0.003 0.000 0.863 176 L CB 0.366 42.427 42.059 0.003 0.000 1.140 176 L HN -0.134 nan 8.230 nan 0.000 0.463 177 K N 1.042 121.443 120.400 0.003 0.000 2.358 177 K HA 0.098 4.419 4.320 0.002 0.000 0.200 177 K C 0.381 176.982 176.600 0.003 0.000 1.030 177 K CA -0.050 56.239 56.287 0.003 0.000 1.097 177 K CB 0.796 33.298 32.500 0.003 0.000 0.862 177 K HN 0.524 nan 8.250 nan 0.000 0.534 178 S N 1.016 116.717 115.700 0.002 0.000 2.454 178 S HA 0.126 4.597 4.470 0.002 0.000 0.306 178 S C 0.860 175.462 174.600 0.002 0.000 1.100 178 S CA -0.680 57.522 58.200 0.002 0.000 1.087 178 S CB 1.128 64.329 63.200 0.002 0.000 1.019 178 S HN 0.061 nan 8.310 nan 0.000 0.480 179 E N 3.271 123.472 120.200 0.002 0.000 2.204 179 E HA -0.126 4.225 4.350 0.002 0.000 0.195 179 E C 0.745 177.346 176.600 0.001 0.000 0.990 179 E CA 1.028 57.429 56.400 0.002 0.000 0.821 179 E CB -0.085 29.616 29.700 0.002 0.000 0.750 179 E HN 0.704 nan 8.360 nan 0.000 0.477 180 D N 1.274 121.674 120.400 0.001 0.000 2.117 180 D HA -0.126 4.516 4.640 0.002 0.000 0.198 180 D C 1.512 177.813 176.300 0.001 0.000 0.982 180 D CA 0.841 54.841 54.000 0.001 0.000 0.828 180 D CB -0.191 40.609 40.800 0.001 0.000 0.967 180 D HN 0.105 nan 8.370 nan 0.000 0.464 181 D N 0.614 121.014 120.400 0.001 0.000 2.104 181 D HA -0.100 4.541 4.640 0.002 0.000 0.194 181 D C 2.352 178.652 176.300 0.001 0.000 0.994 181 D CA 0.392 54.392 54.000 0.001 0.000 0.830 181 D CB -0.274 40.527 40.800 0.002 0.000 0.959 181 D HN 0.258 nan 8.370 nan 0.000 0.452 182 I N 1.247 121.818 120.570 0.001 0.000 2.118 182 I HA -0.317 3.855 4.170 0.002 0.000 0.241 182 I C 2.511 178.628 176.117 0.000 0.000 1.070 182 I CA 1.313 62.613 61.300 0.001 0.000 1.327 182 I CB -0.303 37.698 38.000 0.001 0.000 1.034 182 I HN -0.063 nan 8.210 nan 0.000 0.405 183 A N 0.555 123.375 122.820 0.000 0.000 1.940 183 A HA -0.283 4.038 4.320 0.002 0.000 0.219 183 A C 2.364 179.947 177.584 -0.000 0.000 1.176 183 A CA 2.117 54.154 52.037 -0.000 0.000 0.631 183 A CB -0.561 18.439 19.000 0.000 0.000 0.814 183 A HN 0.420 nan 8.150 nan 0.000 0.446 184 K N -0.378 120.022 120.400 -0.000 0.000 2.097 184 K HA -0.054 4.267 4.320 0.002 0.000 0.205 184 K C 1.717 178.316 176.600 -0.001 0.000 1.050 184 K CA 1.399 57.686 56.287 -0.000 0.000 0.938 184 K CB -0.216 32.284 32.500 0.000 0.000 0.718 184 K HN 0.211 nan 8.250 nan 0.000 0.442 185 V N 1.344 121.257 119.914 -0.001 0.000 2.295 185 V HA -0.237 3.884 4.120 0.002 0.000 0.246 185 V C 2.446 178.538 176.094 -0.003 0.000 1.049 185 V CA 1.984 64.283 62.300 -0.001 0.000 1.024 185 V CB -0.744 31.078 31.823 -0.001 0.000 0.648 185 V HN 0.515 nan 8.190 nan 0.000 0.447 186 A N -0.312 122.506 122.820 -0.003 0.000 1.908 186 A HA -0.307 4.014 4.320 0.002 0.000 0.218 186 A C 2.301 179.883 177.584 -0.004 0.000 1.181 186 A CA 2.189 54.224 52.037 -0.004 0.000 0.627 186 A CB -0.540 18.458 19.000 -0.003 0.000 0.818 186 A HN 0.672 nan 8.150 nan 0.000 0.445 187 E N -0.370 119.828 120.200 -0.003 0.000 2.072 187 E HA -0.267 4.084 4.350 0.002 0.000 0.191 187 E C 1.970 178.569 176.600 -0.003 0.000 0.985 187 E CA 1.473 57.871 56.400 -0.002 0.000 0.801 187 E CB -0.169 29.531 29.700 -0.001 0.000 0.750 187 E HN 0.590 nan 8.360 nan 0.000 0.452 188 E N 0.578 120.776 120.200 -0.003 0.000 2.118 188 E HA -0.179 4.172 4.350 0.002 0.000 0.195 188 E C 1.915 178.511 176.600 -0.006 0.000 0.992 188 E CA 1.668 58.066 56.400 -0.003 0.000 0.804 188 E CB -0.186 29.513 29.700 -0.003 0.000 0.741 188 E HN 0.362 nan 8.360 nan 0.000 0.458 189 M N -0.529 119.066 119.600 -0.008 0.000 2.562 189 M HA 0.117 4.598 4.480 0.002 0.000 0.257 189 M C 0.070 176.362 176.300 -0.014 0.000 1.099 189 M CA 0.556 55.849 55.300 -0.013 0.000 1.099 189 M CB 0.111 32.703 32.600 -0.014 0.000 1.427 189 M HN -0.066 nan 8.290 nan 0.000 0.489 190 R N -0.153 120.341 120.500 -0.010 0.000 3.423 190 R HA -0.110 4.231 4.340 0.002 0.000 0.271 190 R C -1.051 175.243 176.300 -0.011 0.000 1.093 190 R CA 0.555 56.651 56.100 -0.008 0.000 0.730 190 R CB -2.312 27.983 30.300 -0.008 0.000 1.190 190 R HN 0.412 nan 8.270 nan 0.000 0.437 191 V N -4.270 115.638 119.914 -0.011 0.000 3.078 191 V HA 0.850 4.971 4.120 0.002 0.000 0.311 191 V C -2.445 173.645 176.094 -0.008 0.000 1.138 191 V CA -2.793 59.500 62.300 -0.012 0.000 1.007 191 V CB 2.389 34.203 31.823 -0.016 0.000 1.045 191 V HN -0.133 nan 8.190 nan 0.000 0.432 192 P HA 0.155 nan 4.420 nan 0.000 0.268 192 P C 0.828 178.126 177.300 -0.004 0.000 1.204 192 P CA 0.186 63.283 63.100 -0.005 0.000 0.768 192 P CB 1.232 32.929 31.700 -0.005 0.000 0.842 193 V N 3.226 123.138 119.914 -0.002 0.000 2.568 193 V HA -0.254 3.867 4.120 0.002 0.000 0.253 193 V C 1.980 178.073 176.094 -0.001 0.000 1.072 193 V CA 2.810 65.109 62.300 -0.001 0.000 1.084 193 V CB -0.986 30.836 31.823 -0.001 0.000 0.676 193 V HN 0.724 nan 8.190 nan 0.000 0.469 194 S N -0.352 115.348 115.700 -0.000 0.000 2.402 194 S HA -0.175 4.296 4.470 0.002 0.000 0.229 194 S C 1.913 176.514 174.600 0.001 0.000 1.021 194 S CA 1.540 59.741 58.200 0.001 0.000 0.974 194 S CB -0.537 62.664 63.200 0.001 0.000 0.800 194 S HN 0.495 nan 8.310 nan 0.000 0.484 195 L N 1.255 122.478 121.223 -0.000 0.000 1.994 195 L HA 0.137 4.478 4.340 0.002 0.000 0.208 195 L C 2.276 179.147 176.870 0.001 0.000 1.071 195 L CA 1.596 56.436 54.840 -0.000 0.000 0.745 195 L CB -1.184 40.873 42.059 -0.003 0.000 0.892 195 L HN 0.402 nan 8.230 nan 0.000 0.431 196 L N -0.305 120.917 121.223 -0.001 0.000 2.046 196 L HA -0.210 4.132 4.340 0.002 0.000 0.208 196 L C 2.463 179.334 176.870 0.002 0.000 1.077 196 L CA 1.870 56.710 54.840 -0.000 0.000 0.747 196 L CB -0.770 41.288 42.059 -0.002 0.000 0.896 196 L HN 0.256 nan 8.230 nan 0.000 0.432 197 K N -0.635 119.766 120.400 0.002 0.000 2.097 197 K HA -0.200 4.122 4.320 0.002 0.000 0.206 197 K C 1.869 178.472 176.600 0.005 0.000 1.049 197 K CA 1.434 57.723 56.287 0.003 0.000 0.933 197 K CB -0.262 32.240 32.500 0.003 0.000 0.717 197 K HN 0.429 nan 8.250 nan 0.000 0.442 198 D N 0.285 120.689 120.400 0.005 0.000 2.097 198 D HA -0.142 4.499 4.640 0.002 0.000 0.195 198 D C 1.660 177.965 176.300 0.009 0.000 0.989 198 D CA 1.016 55.021 54.000 0.007 0.000 0.827 198 D CB 0.033 40.838 40.800 0.008 0.000 0.966 198 D HN -0.095 nan 8.370 nan 0.000 0.456 199 V N 0.701 120.620 119.914 0.008 0.000 2.287 199 V HA -0.247 3.874 4.120 0.002 0.000 0.248 199 V C 2.697 178.796 176.094 0.009 0.000 1.053 199 V CA 1.461 63.766 62.300 0.009 0.000 1.027 199 V CB -0.561 31.266 31.823 0.007 0.000 0.646 199 V HN 0.352 nan 8.190 nan 0.000 0.447 200 L N -0.554 120.673 121.223 0.007 0.000 2.141 200 L HA -0.169 4.172 4.340 0.002 0.000 0.209 200 L C 2.501 179.376 176.870 0.007 0.000 1.094 200 L CA 1.539 56.383 54.840 0.007 0.000 0.763 200 L CB -0.607 41.456 42.059 0.005 0.000 0.908 200 L HN 0.434 nan 8.230 nan 0.000 0.437 201 E N -0.008 120.197 120.200 0.008 0.000 2.033 201 E HA -0.124 4.227 4.350 0.002 0.000 0.189 201 E C 2.041 178.646 176.600 0.009 0.000 0.979 201 E CA 0.649 57.053 56.400 0.008 0.000 0.802 201 E CB 0.125 29.830 29.700 0.008 0.000 0.763 201 E HN 0.246 nan 8.360 nan 0.000 0.449 202 K N -0.203 120.203 120.400 0.011 0.000 2.365 202 K HA -0.009 4.312 4.320 0.002 0.000 0.199 202 K C 1.224 177.831 176.600 0.013 0.000 1.045 202 K CA 0.843 57.138 56.287 0.013 0.000 0.962 202 K CB 0.127 32.636 32.500 0.014 0.000 0.759 202 K HN 0.336 nan 8.250 nan 0.000 0.469 203 G N 2.775 111.582 108.800 0.012 0.000 2.179 203 G HA2 -0.326 3.635 3.960 0.002 0.000 0.257 203 G HA3 -0.326 3.635 3.960 0.002 0.000 0.257 203 G C -0.087 174.821 174.900 0.013 0.000 1.010 203 G CA 1.298 46.405 45.100 0.012 0.000 0.736 203 G HN 0.477 nan 8.290 nan 0.000 0.513 204 K N -1.476 118.932 120.400 0.015 0.000 2.607 204 K HA 0.647 4.968 4.320 0.002 0.000 0.287 204 K C -0.277 176.335 176.600 0.020 0.000 0.996 204 K CA -1.403 54.894 56.287 0.017 0.000 0.876 204 K CB 0.843 33.355 32.500 0.019 0.000 1.496 204 K HN 0.116 nan 8.250 nan 0.000 0.415 205 L N 1.704 122.941 121.223 0.024 0.000 2.461 205 L HA 0.168 4.509 4.340 0.002 0.000 0.272 205 L C -1.202 175.686 176.870 0.030 0.000 1.197 205 L CA -1.578 53.278 54.840 0.026 0.000 0.836 205 L CB 0.328 42.406 42.059 0.032 0.000 1.105 205 L HN 0.645 nan 8.230 nan 0.000 0.477 206 P HA -0.020 nan 4.420 nan 0.000 0.242 206 P C -0.204 177.121 177.300 0.041 0.000 1.197 206 P CA 0.573 63.691 63.100 0.031 0.000 0.765 206 P CB 0.016 31.731 31.700 0.024 0.000 0.936 207 V N -3.369 116.575 119.914 0.049 0.000 3.102 207 V HA 0.558 4.679 4.120 0.002 0.000 0.312 207 V C 0.245 176.391 176.094 0.086 0.000 1.135 207 V CA -1.603 60.736 62.300 0.066 0.000 1.022 207 V CB 1.679 33.540 31.823 0.065 0.000 1.056 207 V HN -0.133 nan 8.190 nan 0.000 0.436 208 V N 0.360 120.343 119.914 0.115 0.000 2.872 208 V HA 0.416 4.537 4.120 0.002 0.000 0.307 208 V C 0.078 176.302 176.094 0.216 0.000 1.072 208 V CA 0.162 62.570 62.300 0.180 0.000 1.148 208 V CB 0.462 32.455 31.823 0.282 0.000 0.954 208 V HN 1.054 nan 8.190 nan 0.000 0.490 209 N N 3.086 121.926 118.700 0.234 0.000 2.479 209 N HA 0.454 5.195 4.740 0.002 0.000 0.261 209 N C -1.232 174.471 175.510 0.322 0.000 0.979 209 N CA -0.547 52.642 53.050 0.232 0.000 0.930 209 N CB 0.764 39.321 38.487 0.116 0.000 1.172 209 N HN 0.722 nan 8.380 nan 0.000 0.499 210 F N 1.112 121.120 119.950 0.097 0.000 2.377 210 F HA 0.589 5.117 4.527 0.002 0.000 0.328 210 F C 1.147 177.033 175.800 0.143 0.000 1.094 210 F CA -1.124 56.956 58.000 0.133 0.000 1.093 210 F CB 1.320 40.501 39.000 0.301 0.000 1.214 210 F HN 0.388 nan 8.300 nan 0.000 0.518 211 A N 2.219 125.156 122.820 0.195 0.000 2.363 211 A HA 0.731 5.052 4.320 0.002 0.000 0.270 211 A C -0.638 177.110 177.584 0.275 0.000 1.121 211 A CA -0.061 52.068 52.037 0.154 0.000 0.800 211 A CB 0.071 19.089 19.000 0.031 0.000 1.052 211 A HN 0.908 nan 8.150 nan 0.000 0.493 212 A N 1.314 124.243 122.820 0.181 0.000 2.547 212 A HA 0.832 5.153 4.320 0.002 0.000 0.297 212 A C 0.076 177.701 177.584 0.067 0.000 1.056 212 A CA 0.092 52.218 52.037 0.148 0.000 0.688 212 A CB 0.890 19.883 19.000 -0.012 0.000 1.282 212 A HN 2.809 nan 8.150 nan 0.000 0.400 213 G N 0.074 108.909 108.800 0.059 0.000 3.391 213 G HA2 0.517 4.478 3.960 0.002 0.000 0.683 213 G HA3 0.517 4.478 3.960 0.002 0.000 0.683 213 G C 1.297 176.210 174.900 0.022 0.000 1.071 213 G CA 0.921 46.041 45.100 0.033 0.000 0.904 213 G HN 2.957 nan 8.290 nan 0.000 0.452 214 G N -0.692 108.122 108.800 0.023 0.000 2.143 214 G HA2 0.005 3.967 3.960 0.002 0.000 0.249 214 G HA3 0.005 3.967 3.960 0.002 0.000 0.249 214 G C 0.591 175.498 174.900 0.011 0.000 0.981 214 G CA 0.516 45.623 45.100 0.011 0.000 0.665 214 G HN 1.994 nan 8.290 nan 0.000 0.528 215 V N 0.871 120.800 119.914 0.025 0.000 2.381 215 V HA 0.516 4.637 4.120 0.002 0.000 0.257 215 V C 1.337 177.439 176.094 0.013 0.000 1.057 215 V CA 0.993 63.305 62.300 0.019 0.000 1.013 215 V CB 0.565 32.408 31.823 0.032 0.000 1.069 215 V HN 0.820 nan 8.190 nan 0.000 0.484 216 A N 4.200 127.022 122.820 0.003 0.000 2.108 216 A HA 0.330 4.652 4.320 0.002 0.000 0.206 216 A C 1.136 178.713 177.584 -0.011 0.000 1.212 216 A CA 0.801 52.837 52.037 -0.002 0.000 0.843 216 A CB 0.337 19.336 19.000 -0.002 0.000 0.902 216 A HN 0.732 nan 8.150 nan 0.000 0.477 217 T N -4.930 109.619 114.554 -0.009 0.000 2.916 217 T HA 0.546 4.897 4.350 0.002 0.000 0.292 217 T C -2.484 172.212 174.700 -0.007 0.000 1.064 217 T CA -1.721 60.372 62.100 -0.010 0.000 1.011 217 T CB 1.808 70.671 68.868 -0.007 0.000 1.152 217 T HN -0.157 nan 8.240 nan 0.000 0.510 218 P HA -0.083 nan 4.420 nan 0.000 0.216 218 P C 1.694 179.001 177.300 0.012 0.000 1.153 218 P CA 1.807 64.909 63.100 0.003 0.000 0.858 218 P CB -0.306 31.397 31.700 0.005 0.000 0.789 219 A N -0.182 122.643 122.820 0.009 0.000 1.908 219 A HA -0.239 4.082 4.320 0.002 0.000 0.218 219 A C 2.020 179.610 177.584 0.009 0.000 1.181 219 A CA 2.137 54.182 52.037 0.013 0.000 0.627 219 A CB -1.428 17.577 19.000 0.008 0.000 0.818 219 A HN 0.105 nan 8.150 nan 0.000 0.445 220 D N 0.142 120.543 120.400 0.001 0.000 2.104 220 D HA -0.097 4.545 4.640 0.002 0.000 0.194 220 D C 2.277 178.571 176.300 -0.011 0.000 0.994 220 D CA 1.634 55.631 54.000 -0.005 0.000 0.830 220 D CB -0.528 40.269 40.800 -0.005 0.000 0.959 220 D HN 0.425 nan 8.370 nan 0.000 0.452 221 A N 1.073 123.887 122.820 -0.009 0.000 1.883 221 A HA -0.097 4.224 4.320 0.002 0.000 0.217 221 A C 2.324 179.889 177.584 -0.031 0.000 1.186 221 A CA 2.537 54.559 52.037 -0.025 0.000 0.624 221 A CB -0.774 18.215 19.000 -0.018 0.000 0.822 221 A HN 0.255 nan 8.150 nan 0.000 0.444 222 A N -0.728 122.101 122.820 0.016 0.000 1.930 222 A HA 0.042 4.363 4.320 0.002 0.000 0.217 222 A C 2.123 179.726 177.584 0.032 0.000 1.175 222 A CA 1.566 53.645 52.037 0.069 0.000 0.627 222 A CB -0.603 18.468 19.000 0.119 0.000 0.815 222 A HN 0.712 nan 8.150 nan 0.000 0.443 223 L N -0.200 121.030 121.223 0.011 0.000 2.012 223 L HA -0.164 4.177 4.340 0.002 0.000 0.210 223 L C 2.255 179.100 176.870 -0.041 0.000 1.073 223 L CA 1.911 56.749 54.840 -0.002 0.000 0.748 223 L CB -0.422 41.635 42.059 -0.005 0.000 0.891 223 L HN 0.390 nan 8.230 nan 0.000 0.431 224 L N -1.534 119.649 121.223 -0.067 0.000 2.141 224 L HA -0.189 4.152 4.340 0.002 0.000 0.209 224 L C 2.485 179.244 176.870 -0.184 0.000 1.094 224 L CA 0.780 55.562 54.840 -0.096 0.000 0.763 224 L CB -0.517 41.495 42.059 -0.078 0.000 0.908 224 L HN 0.318 nan 8.230 nan 0.000 0.437 225 M N -0.677 118.754 119.600 -0.282 0.000 2.086 225 M HA -0.215 4.266 4.480 0.002 0.000 0.261 225 M C 2.247 178.229 176.300 -0.531 0.000 1.067 225 M CA 1.724 56.666 55.300 -0.598 0.000 1.116 225 M CB -1.102 30.911 32.600 -0.978 0.000 1.348 225 M HN 0.317 nan 8.290 nan 0.000 0.407 226 Q N -0.149 119.523 119.800 -0.214 0.000 2.224 226 Q HA -0.050 4.291 4.340 0.002 0.000 0.203 226 Q C 1.970 177.951 176.000 -0.032 0.000 0.970 226 Q CA 0.834 56.636 55.803 -0.001 0.000 0.865 226 Q CB -0.157 28.649 28.738 0.113 0.000 0.922 226 Q HN 0.489 nan 8.270 nan 0.000 0.445 227 L N -0.937 120.246 121.223 -0.066 0.000 2.552 227 L HA 0.043 4.384 4.340 0.002 0.000 0.227 227 L C 1.102 177.936 176.870 -0.060 0.000 1.146 227 L CA 0.606 55.419 54.840 -0.045 0.000 0.858 227 L CB 0.089 42.125 42.059 -0.038 0.000 0.969 227 L HN 0.432 nan 8.230 nan 0.000 0.451 228 G N -1.629 107.103 108.800 -0.114 0.000 2.175 228 G HA2 -0.203 3.758 3.960 0.002 0.000 0.182 228 G HA3 -0.203 3.758 3.960 0.002 0.000 0.182 228 G C 0.225 175.046 174.900 -0.133 0.000 1.003 228 G CA -0.292 44.743 45.100 -0.107 0.000 0.666 228 G HN 0.225 nan 8.290 nan 0.000 0.506 229 C N 1.002 120.193 119.300 -0.181 0.000 2.700 229 C HA 0.421 4.882 4.460 0.002 0.000 0.397 229 C C 1.432 176.239 174.990 -0.305 0.000 1.301 229 C CA 0.203 59.104 59.018 -0.195 0.000 2.219 229 C CB 0.694 28.316 27.740 -0.196 0.000 2.699 229 C HN 0.481 nan 8.230 nan 0.000 0.669 230 D N 0.054 120.253 120.400 -0.335 0.000 2.349 230 D HA 0.274 4.915 4.640 0.002 0.000 0.214 230 D C 0.713 176.486 176.300 -0.879 0.000 1.063 230 D CA 0.645 54.402 54.000 -0.405 0.000 0.847 230 D CB 0.549 41.281 40.800 -0.113 0.000 0.933 230 D HN 0.859 nan 8.370 nan 0.000 0.513 231 G N 0.107 108.146 108.800 -1.268 0.000 2.322 231 G HA2 0.386 4.347 3.960 0.002 0.000 0.295 231 G HA3 0.386 4.347 3.960 0.002 0.000 0.295 231 G C -1.754 172.578 174.900 -0.945 0.000 1.369 231 G CA -0.308 43.871 45.100 -1.535 0.000 0.821 231 G HN 0.126 nan 8.290 nan 0.000 0.536 232 V N -2.002 117.653 119.914 -0.433 0.000 2.841 232 V HA 0.889 5.010 4.120 0.002 0.000 0.310 232 V C -1.275 174.830 176.094 0.018 0.000 1.090 232 V CA -1.313 60.948 62.300 -0.066 0.000 0.930 232 V CB 1.637 33.420 31.823 -0.065 0.000 1.014 232 V HN 0.732 nan 8.190 nan 0.000 0.425 233 F N 4.313 124.346 119.950 0.139 0.000 2.408 233 F HA 0.732 5.260 4.527 0.002 0.000 0.344 233 F C 0.478 176.310 175.800 0.053 0.000 1.112 233 F CA -0.406 57.653 58.000 0.098 0.000 1.096 233 F CB 2.006 41.056 39.000 0.085 0.000 1.129 233 F HN 0.706 nan 8.300 nan 0.000 0.486 234 V N 0.864 120.892 119.914 0.191 0.000 2.715 234 V HA 0.976 5.097 4.120 0.002 0.000 0.310 234 V C 0.036 176.215 176.094 0.140 0.000 1.054 234 V CA -0.586 61.790 62.300 0.126 0.000 0.928 234 V CB 1.044 32.900 31.823 0.056 0.000 1.007 234 V HN 0.807 nan 8.190 nan 0.000 0.437 235 G N 1.611 110.478 108.800 0.112 0.000 2.543 235 G HA2 0.411 4.372 3.960 0.002 0.000 0.267 235 G HA3 0.411 4.372 3.960 0.002 0.000 0.267 235 G C 0.661 175.642 174.900 0.136 0.000 1.406 235 G CA 0.062 45.232 45.100 0.117 0.000 1.048 235 G HN 0.878 nan 8.290 nan 0.000 0.548 236 S N -0.401 115.384 115.700 0.141 0.000 2.515 236 S HA -0.038 4.433 4.470 0.002 0.000 0.231 236 S C 2.428 177.126 174.600 0.162 0.000 0.987 236 S CA 0.933 59.253 58.200 0.199 0.000 0.936 236 S CB -0.284 62.999 63.200 0.138 0.000 0.766 236 S HN 0.798 nan 8.310 nan 0.000 0.528 237 G N 2.716 111.568 108.800 0.086 0.000 2.503 237 G HA2 -0.228 3.733 3.960 0.002 0.000 0.221 237 G HA3 -0.228 3.733 3.960 0.002 0.000 0.221 237 G C 1.249 176.147 174.900 -0.003 0.000 1.131 237 G CA 0.765 45.890 45.100 0.043 0.000 0.756 237 G HN 0.426 nan 8.290 nan 0.000 0.572 238 I N 0.362 120.896 120.570 -0.060 0.000 2.185 238 I HA -0.139 4.032 4.170 0.002 0.000 0.246 238 I C 2.304 178.211 176.117 -0.350 0.000 1.088 238 I CA 1.000 62.140 61.300 -0.267 0.000 1.347 238 I CB -1.164 36.547 38.000 -0.480 0.000 1.041 238 I HN 0.140 nan 8.210 nan 0.000 0.415 239 F N 0.403 120.361 119.950 0.013 0.000 2.797 239 F HA 0.044 4.572 4.527 0.001 0.000 0.302 239 F C 2.121 177.927 175.800 0.009 0.000 1.130 239 F CA 0.368 58.375 58.000 0.011 0.000 1.387 239 F CB -0.367 38.640 39.000 0.010 0.000 1.107 239 F HN -0.025 nan 8.300 nan 0.000 0.577 240 K N 0.037 120.508 120.400 0.117 0.000 2.393 240 K HA 0.062 4.383 4.320 0.002 0.000 0.193 240 K C 1.068 177.689 176.600 0.034 0.000 1.026 240 K CA 0.100 56.432 56.287 0.075 0.000 1.064 240 K CB 0.198 32.735 32.500 0.061 0.000 0.833 240 K HN 0.173 nan 8.250 nan 0.000 0.521 241 S N 0.004 115.705 115.700 0.002 0.000 2.600 241 S HA -0.004 4.467 4.470 0.002 0.000 0.265 241 S C 1.247 175.845 174.600 -0.004 0.000 1.325 241 S CA -0.165 58.026 58.200 -0.015 0.000 1.002 241 S CB 1.524 64.695 63.200 -0.048 0.000 0.921 241 S HN 0.208 nan 8.310 nan 0.000 0.554 242 S N 0.453 116.151 115.700 -0.005 0.000 2.507 242 S HA 0.001 4.472 4.470 0.002 0.000 0.235 242 S C 0.599 175.199 174.600 -0.001 0.000 0.988 242 S CA 0.541 58.742 58.200 0.002 0.000 0.944 242 S CB -0.698 62.503 63.200 0.001 0.000 0.762 242 S HN 0.800 nan 8.310 nan 0.000 0.526 243 N N 0.937 119.628 118.700 -0.016 0.000 2.751 243 N HA 0.348 5.089 4.740 0.002 0.000 0.234 243 N C -2.798 172.681 175.510 -0.051 0.000 1.403 243 N CA -1.671 51.367 53.050 -0.020 0.000 0.747 243 N CB 1.363 39.839 38.487 -0.018 0.000 1.326 243 N HN -0.074 nan 8.380 nan 0.000 0.532 244 P HA -0.115 nan 4.420 nan 0.000 0.215 244 P C 1.499 178.699 177.300 -0.168 0.000 1.157 244 P CA 0.872 63.869 63.100 -0.173 0.000 0.868 244 P CB 0.559 32.200 31.700 -0.098 0.000 0.788 245 V N 0.139 120.016 119.914 -0.062 0.000 2.332 245 V HA -0.254 3.867 4.120 0.002 0.000 0.248 245 V C 2.660 178.726 176.094 -0.047 0.000 1.055 245 V CA 1.985 64.263 62.300 -0.036 0.000 1.038 245 V CB -1.120 30.706 31.823 0.006 0.000 0.651 245 V HN 0.083 nan 8.190 nan 0.000 0.450 246 R N -0.312 120.162 120.500 -0.042 0.000 2.075 246 R HA -0.147 4.194 4.340 0.002 0.000 0.232 246 R C 2.304 178.573 176.300 -0.051 0.000 1.126 246 R CA 1.637 57.715 56.100 -0.036 0.000 0.963 246 R CB -0.314 29.970 30.300 -0.027 0.000 0.858 246 R HN 0.439 nan 8.270 nan 0.000 0.435 247 L N 0.816 121.993 121.223 -0.077 0.000 2.027 247 L HA -0.015 4.326 4.340 0.002 0.000 0.206 247 L C 2.276 179.086 176.870 -0.099 0.000 1.074 247 L CA 2.115 56.903 54.840 -0.087 0.000 0.745 247 L CB -0.828 41.164 42.059 -0.111 0.000 0.898 247 L HN 0.236 nan 8.230 nan 0.000 0.433 248 A N -1.473 121.262 122.820 -0.142 0.000 1.883 248 A HA -0.230 4.091 4.320 0.002 0.000 0.217 248 A C 2.260 179.808 177.584 -0.060 0.000 1.186 248 A CA 2.466 54.427 52.037 -0.128 0.000 0.624 248 A CB -1.275 17.629 19.000 -0.159 0.000 0.822 248 A HN 0.516 nan 8.150 nan 0.000 0.444 249 T N 0.259 114.787 114.554 -0.043 0.000 2.746 249 T HA -0.000 4.351 4.350 0.002 0.000 0.267 249 T C 2.205 176.901 174.700 -0.007 0.000 1.039 249 T CA 1.539 63.629 62.100 -0.016 0.000 1.142 249 T CB -0.453 68.410 68.868 -0.010 0.000 0.866 249 T HN 0.609 nan 8.240 nan 0.000 0.444 250 A N 0.940 123.750 122.820 -0.016 0.000 1.933 250 A HA -0.042 4.279 4.320 0.002 0.000 0.218 250 A C 2.575 180.159 177.584 0.001 0.000 1.175 250 A CA 1.278 53.311 52.037 -0.006 0.000 0.628 250 A CB -0.960 18.030 19.000 -0.016 0.000 0.814 250 A HN 0.361 nan 8.150 nan 0.000 0.444 251 V N -0.502 119.403 119.914 -0.015 0.000 2.358 251 V HA -0.204 3.917 4.120 0.002 0.000 0.246 251 V C 2.571 178.663 176.094 -0.003 0.000 1.047 251 V CA 1.850 64.143 62.300 -0.012 0.000 1.035 251 V CB -0.637 31.168 31.823 -0.029 0.000 0.658 251 V HN 0.372 nan 8.190 nan 0.000 0.452 252 V N -0.255 119.656 119.914 -0.004 0.000 2.295 252 V HA -0.218 3.903 4.120 0.002 0.000 0.246 252 V C 2.620 178.730 176.094 0.028 0.000 1.049 252 V CA 1.884 64.185 62.300 0.001 0.000 1.024 252 V CB -0.607 31.217 31.823 0.000 0.000 0.648 252 V HN 0.549 nan 8.190 nan 0.000 0.447 253 E N 0.339 120.573 120.200 0.058 0.000 2.058 253 E HA -0.222 4.129 4.350 0.002 0.000 0.194 253 E C 2.372 179.070 176.600 0.164 0.000 0.997 253 E CA 1.610 58.095 56.400 0.142 0.000 0.801 253 E CB -0.522 29.248 29.700 0.117 0.000 0.746 253 E HN 0.577 nan 8.360 nan 0.000 0.450 254 A N 0.761 123.639 122.820 0.097 0.000 1.933 254 A HA -0.152 4.169 4.320 0.002 0.000 0.218 254 A C 2.435 180.091 177.584 0.119 0.000 1.175 254 A CA 2.032 54.129 52.037 0.100 0.000 0.628 254 A CB -0.769 18.267 19.000 0.059 0.000 0.814 254 A HN 0.229 nan 8.150 nan 0.000 0.444 255 T N -0.474 114.120 114.554 0.067 0.000 2.857 255 T HA -0.084 4.267 4.350 0.002 0.000 0.266 255 T C 2.008 176.771 174.700 0.106 0.000 1.048 255 T CA 1.823 63.950 62.100 0.046 0.000 1.139 255 T CB -0.405 68.439 68.868 -0.039 0.000 0.874 255 T HN 0.552 nan 8.240 nan 0.000 0.455 256 T N 1.046 115.608 114.554 0.013 0.000 2.701 256 T HA -0.074 4.277 4.350 0.002 0.000 0.263 256 T C 0.982 175.532 174.700 -0.250 0.000 1.040 256 T CA 0.899 62.913 62.100 -0.144 0.000 1.147 256 T CB -0.219 68.456 68.868 -0.323 0.000 0.865 256 T HN 0.473 nan 8.240 nan 0.000 0.426 257 H N 1.260 120.341 119.070 0.019 0.000 2.579 257 H HA 0.195 4.752 4.556 0.002 0.000 0.289 257 H C 0.870 176.131 175.328 -0.111 0.000 1.270 257 H CA -0.435 55.559 56.048 -0.091 0.000 1.060 257 H CB -0.667 29.055 29.762 -0.067 0.000 1.554 257 H HN 0.519 nan 8.280 nan 0.000 0.515 258 F N 0.973 120.931 119.950 0.014 0.000 2.546 258 F HA -0.041 4.487 4.527 0.002 0.000 0.298 258 F C 0.712 176.516 175.800 0.007 0.000 1.120 258 F CA 0.129 58.129 58.000 0.000 0.000 1.456 258 F CB 0.071 39.049 39.000 -0.036 0.000 1.088 258 F HN 0.034 nan 8.300 nan 0.000 0.572 259 D N -0.835 119.312 120.400 -0.421 0.000 2.788 259 D HA 0.117 4.758 4.640 0.002 0.000 0.289 259 D C -0.597 175.622 176.300 -0.134 0.000 1.340 259 D CA -0.356 53.525 54.000 -0.200 0.000 0.831 259 D CB -0.947 39.717 40.800 -0.228 0.000 1.103 259 D HN 0.200 nan 8.370 nan 0.000 0.476 260 N N 1.334 119.985 118.700 -0.083 0.000 2.706 260 N HA 0.267 5.008 4.740 0.002 0.000 0.240 260 N C -2.013 173.479 175.510 -0.030 0.000 1.039 260 N CA -2.018 51.000 53.050 -0.053 0.000 0.888 260 N CB 1.944 40.406 38.487 -0.041 0.000 1.128 260 N HN -0.175 nan 8.380 nan 0.000 0.512 261 P HA -0.147 nan 4.420 nan 0.000 0.215 261 P C 1.324 178.611 177.300 -0.021 0.000 1.153 261 P CA 1.405 64.497 63.100 -0.014 0.000 0.853 261 P CB 0.262 31.954 31.700 -0.012 0.000 0.788 262 S N -0.646 115.034 115.700 -0.032 0.000 2.383 262 S HA -0.165 4.306 4.470 0.002 0.000 0.227 262 S C 2.033 176.603 174.600 -0.049 0.000 1.026 262 S CA 1.322 59.499 58.200 -0.038 0.000 0.981 262 S CB -0.871 62.304 63.200 -0.042 0.000 0.818 262 S HN -0.028 nan 8.310 nan 0.000 0.472 263 K N 1.740 122.099 120.400 -0.068 0.000 2.026 263 K HA 0.141 4.462 4.320 0.002 0.000 0.208 263 K C 2.020 178.593 176.600 -0.044 0.000 1.048 263 K CA 1.354 57.586 56.287 -0.093 0.000 0.929 263 K CB -0.870 31.527 32.500 -0.171 0.000 0.713 263 K HN 0.481 nan 8.250 nan 0.000 0.439 264 L N 0.357 121.570 121.223 -0.016 0.000 2.042 264 L HA -0.172 4.169 4.340 0.002 0.000 0.210 264 L C 2.316 179.183 176.870 -0.005 0.000 1.076 264 L CA 0.842 55.685 54.840 0.005 0.000 0.749 264 L CB -0.648 41.423 42.059 0.019 0.000 0.893 264 L HN 0.237 nan 8.230 nan 0.000 0.432 265 L N 0.162 121.378 121.223 -0.013 0.000 2.017 265 L HA -0.238 4.103 4.340 0.002 0.000 0.208 265 L C 2.491 179.351 176.870 -0.018 0.000 1.073 265 L CA 1.917 56.748 54.840 -0.014 0.000 0.745 265 L CB -0.704 41.345 42.059 -0.016 0.000 0.894 265 L HN 0.312 nan 8.230 nan 0.000 0.432 266 E N -0.536 119.648 120.200 -0.026 0.000 2.051 266 E HA -0.200 4.151 4.350 0.002 0.000 0.192 266 E C 2.077 178.663 176.600 -0.023 0.000 0.991 266 E CA 2.114 58.497 56.400 -0.029 0.000 0.799 266 E CB -0.168 29.506 29.700 -0.043 0.000 0.748 266 E HN 0.527 nan 8.360 nan 0.000 0.449 267 V N -1.347 118.554 119.914 -0.020 0.000 2.809 267 V HA -0.028 4.093 4.120 0.002 0.000 0.256 267 V C 1.901 177.989 176.094 -0.010 0.000 1.080 267 V CA 1.632 63.925 62.300 -0.012 0.000 1.102 267 V CB 0.067 31.889 31.823 -0.002 0.000 0.705 267 V HN 0.073 nan 8.190 nan 0.000 0.475 268 S N 0.443 116.137 115.700 -0.009 0.000 2.527 268 S HA 0.147 4.618 4.470 0.002 0.000 0.222 268 S C 1.094 175.688 174.600 -0.010 0.000 0.985 268 S CA 0.505 58.700 58.200 -0.008 0.000 0.921 268 S CB -0.212 62.985 63.200 -0.005 0.000 0.772 268 S HN 0.655 nan 8.310 nan 0.000 0.529 269 S N 2.516 118.209 115.700 -0.012 0.000 2.523 269 S HA 0.221 4.692 4.470 0.002 0.000 0.275 269 S C 0.100 174.693 174.600 -0.012 0.000 1.281 269 S CA -0.437 57.756 58.200 -0.011 0.000 1.050 269 S CB 0.520 63.712 63.200 -0.012 0.000 0.937 269 S HN 0.353 nan 8.310 nan 0.000 0.492 270 D N 1.082 121.476 120.400 -0.010 0.000 2.705 270 D HA -0.149 4.492 4.640 0.002 0.000 0.240 270 D C 0.261 176.554 176.300 -0.012 0.000 1.137 270 D CA 0.337 54.331 54.000 -0.010 0.000 0.677 270 D CB -1.216 39.578 40.800 -0.010 0.000 1.049 270 D HN 0.592 nan 8.370 nan 0.000 0.427 271 L N -0.429 120.787 121.223 -0.013 0.000 2.446 271 L HA 0.237 4.578 4.340 0.002 0.000 0.219 271 L C 1.833 178.693 176.870 -0.017 0.000 1.116 271 L CA 0.782 55.612 54.840 -0.017 0.000 0.844 271 L CB -0.405 41.643 42.059 -0.018 0.000 0.970 271 L HN 0.586 nan 8.230 nan 0.000 0.457 272 G N 0.639 109.432 108.800 -0.012 0.000 2.660 272 G HA2 -0.293 3.668 3.960 0.002 0.000 0.215 272 G HA3 -0.293 3.668 3.960 0.002 0.000 0.215 272 G C -0.422 174.472 174.900 -0.010 0.000 1.345 272 G CA -0.448 44.646 45.100 -0.010 0.000 0.877 272 G HN 0.191 nan 8.290 nan 0.000 0.549 273 E N -0.378 119.818 120.200 -0.007 0.000 2.257 273 E HA 0.537 4.888 4.350 0.002 0.000 0.278 273 E C 0.582 177.177 176.600 -0.008 0.000 1.049 273 E CA -0.260 56.136 56.400 -0.006 0.000 0.876 273 E CB 0.569 30.268 29.700 -0.002 0.000 1.035 273 E HN 0.560 nan 8.360 nan 0.000 0.419 274 L N 3.432 124.650 121.223 -0.008 0.000 2.970 274 L HA 0.387 4.728 4.340 0.002 0.000 0.214 274 L C 0.660 177.528 176.870 -0.003 0.000 1.317 274 L CA -0.592 54.242 54.840 -0.010 0.000 1.187 274 L CB -0.221 41.831 42.059 -0.012 0.000 2.155 274 L HN 0.629 nan 8.230 nan 0.000 0.554 275 M N 0.000 119.599 119.600 -0.001 0.000 2.572 275 M HA 0.000 4.481 4.480 0.002 0.000 0.227 275 M CA 0.000 55.303 55.300 0.005 0.000 0.988 275 M CB 0.000 32.603 32.600 0.005 0.000 1.302 275 M HN 0.000 nan 8.290 nan 0.000 0.411