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 2br2_1_R DATA FIRST_RESID 4 DATA SEQUENCE MLQVERPKLI LDDGKRTDGR KPDELRSIKI ELGVLKNADG SAIFEMGNTK DATA SEQUENCE AIAAVYGPKE MHPRHLSLPD RAVLRVRYHM TPFSTDERKN PAPSRREIEL DATA SEQUENCE SKVIREALES AVLVELFPRT AIDVFTEILQ ADAGSRLVSL MAASLALADA DATA SEQUENCE GIPMRDLIAG VAVGKADGVI ILDLNETEDM WGEADMPIAM MPSLNQVTLF DATA SEQUENCE QLNGSMTPDE FRQAFDLAVK GINIIYNLER EALKSKYVEF KEEGV 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.296 176.300 -0.007 0.000 1.140 4 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 4 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 5 L N 2.490 123.710 121.223 -0.006 0.000 2.426 5 L HA 0.395 4.735 4.340 -0.000 0.000 0.271 5 L C 0.037 176.901 176.870 -0.012 0.000 1.169 5 L CA 0.908 55.744 54.840 -0.007 0.000 0.836 5 L CB 1.130 43.186 42.059 -0.004 0.000 1.112 5 L HN 0.497 nan 8.230 nan 0.000 0.465 6 Q N 2.833 122.622 119.800 -0.017 0.000 2.345 6 Q HA 0.645 4.985 4.340 -0.000 0.000 0.268 6 Q C -0.356 175.625 176.000 -0.031 0.000 1.054 6 Q CA -0.674 55.114 55.803 -0.025 0.000 0.835 6 Q CB 1.935 30.654 28.738 -0.032 0.000 1.339 6 Q HN 0.721 nan 8.270 nan 0.000 0.447 7 V N 1.887 121.780 119.914 -0.036 0.000 3.524 7 V HA 0.027 4.147 4.120 -0.000 0.000 0.303 7 V C 1.371 177.425 176.094 -0.067 0.000 1.130 7 V CA 1.311 63.588 62.300 -0.038 0.000 1.225 7 V CB -0.638 31.164 31.823 -0.036 0.000 1.056 7 V HN 1.091 nan 8.190 nan 0.000 0.495 8 E N 1.651 121.817 120.200 -0.057 0.000 2.154 8 E HA -0.173 4.177 4.350 -0.000 0.000 0.240 8 E C 1.310 177.784 176.600 -0.210 0.000 1.059 8 E CA 3.038 59.391 56.400 -0.080 0.000 0.954 8 E CB -0.301 29.409 29.700 0.016 0.000 0.842 8 E HN 1.930 nan 8.360 nan 0.000 0.508 9 R N -0.781 119.469 120.500 -0.417 0.000 7.093 9 R HA 0.081 4.421 4.340 -0.000 0.000 0.264 9 R C -3.097 172.878 176.300 -0.542 0.000 0.827 9 R CA -0.121 55.564 56.100 -0.692 0.000 1.788 9 R CB 0.415 30.527 30.300 -0.312 0.000 1.201 9 R HN 0.435 nan 8.270 nan 0.000 0.847 10 P HA 0.196 nan 4.420 nan 0.000 0.275 10 P C -0.869 176.291 177.300 -0.233 0.000 1.228 10 P CA -0.352 62.508 63.100 -0.399 0.000 0.786 10 P CB 0.686 32.139 31.700 -0.413 0.000 0.927 11 K N 2.042 122.359 120.400 -0.138 0.000 2.382 11 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 11 K C 1.051 177.622 176.600 -0.047 0.000 1.009 11 K CA -0.016 56.227 56.287 -0.074 0.000 0.970 11 K CB 0.263 32.732 32.500 -0.051 0.000 0.934 11 K HN 0.487 nan 8.250 nan 0.000 0.479 12 L N 1.774 122.989 121.223 -0.015 0.000 2.609 12 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 12 L C 0.268 177.147 176.870 0.014 0.000 1.087 12 L CA 0.059 54.907 54.840 0.013 0.000 0.874 12 L CB 0.351 42.436 42.059 0.042 0.000 1.114 12 L HN 0.371 nan 8.230 nan 0.000 0.488 13 I N 1.233 121.807 120.570 0.007 0.000 2.389 13 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 13 I C 0.028 176.146 176.117 0.000 0.000 0.999 13 I CA -0.178 61.127 61.300 0.008 0.000 1.129 13 I CB 1.511 39.518 38.000 0.011 0.000 1.288 13 I HN 0.017 nan 8.210 nan 0.000 0.444 14 L N 3.025 124.249 121.223 0.001 0.000 2.777 14 L HA 0.528 4.868 4.340 -0.000 0.000 0.241 14 L C 0.227 177.096 176.870 -0.002 0.000 1.854 14 L CA -0.959 53.879 54.840 -0.004 0.000 2.070 14 L CB 0.302 42.359 42.059 -0.004 0.000 2.441 14 L HN 0.352 nan 8.230 nan 0.000 0.587 15 D N 0.464 120.862 120.400 -0.003 0.000 2.443 15 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 15 D C -0.416 175.884 176.300 0.000 0.000 1.136 15 D CA 0.431 54.429 54.000 -0.002 0.000 0.879 15 D CB 0.168 40.966 40.800 -0.003 0.000 1.195 15 D HN 0.390 nan 8.370 nan 0.000 0.443 16 D N 1.405 121.806 120.400 0.001 0.000 4.443 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.302 16 D C 0.910 177.213 176.300 0.004 0.000 2.380 16 D CA 1.159 55.161 54.000 0.002 0.000 1.094 16 D CB -0.603 40.199 40.800 0.002 0.000 1.105 16 D HN 0.575 nan 8.370 nan 0.000 1.285 17 G N -0.163 108.641 108.800 0.006 0.000 2.807 17 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.207 17 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.207 17 G C 0.607 175.513 174.900 0.010 0.000 1.151 17 G CA 0.674 45.779 45.100 0.009 0.000 0.800 17 G HN 0.246 nan 8.290 nan 0.000 0.523 18 K N 0.104 120.510 120.400 0.009 0.000 2.098 18 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 18 K C 0.653 177.260 176.600 0.012 0.000 0.999 18 K CA -0.538 55.755 56.287 0.011 0.000 0.924 18 K CB 1.125 33.630 32.500 0.008 0.000 1.028 18 K HN 0.072 nan 8.250 nan 0.000 0.466 19 R N -0.301 120.209 120.500 0.016 0.000 2.527 19 R HA 0.112 4.452 4.340 -0.000 0.000 0.243 19 R C 1.555 177.866 176.300 0.018 0.000 1.206 19 R CA -0.176 55.936 56.100 0.020 0.000 1.134 19 R CB 0.278 30.595 30.300 0.028 0.000 1.347 19 R HN 0.788 nan 8.270 nan 0.000 0.580 20 T N -1.908 112.660 114.554 0.023 0.000 2.881 20 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 20 T C 1.000 175.712 174.700 0.021 0.000 1.068 20 T CA 1.523 63.635 62.100 0.020 0.000 1.131 20 T CB -0.300 68.585 68.868 0.028 0.000 0.871 20 T HN 0.693 nan 8.240 nan 0.000 0.479 21 D N 0.391 120.806 120.400 0.025 0.000 2.340 21 D HA 0.310 4.950 4.640 -0.000 0.000 0.217 21 D C 1.556 177.866 176.300 0.017 0.000 1.081 21 D CA 0.324 54.337 54.000 0.023 0.000 0.842 21 D CB -0.513 40.305 40.800 0.030 0.000 0.934 21 D HN 0.560 nan 8.370 nan 0.000 0.511 22 G N 0.222 109.031 108.800 0.015 0.000 2.175 22 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 22 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 22 G C 0.332 175.239 174.900 0.011 0.000 0.982 22 G CA -0.228 44.878 45.100 0.010 0.000 0.641 22 G HN 0.420 nan 8.290 nan 0.000 0.527 23 R N 0.669 121.179 120.500 0.017 0.000 2.539 23 R HA 0.455 4.795 4.340 -0.000 0.000 0.275 23 R C 0.617 176.929 176.300 0.020 0.000 1.077 23 R CA -0.156 55.955 56.100 0.020 0.000 1.097 23 R CB 0.595 30.912 30.300 0.029 0.000 1.018 23 R HN 0.221 nan 8.270 nan 0.000 0.483 24 K N 2.393 122.805 120.400 0.021 0.000 2.168 24 K HA 0.081 4.401 4.320 -0.000 0.000 0.258 24 K C -1.617 174.998 176.600 0.026 0.000 1.010 24 K CA -1.550 54.749 56.287 0.021 0.000 0.929 24 K CB 0.599 33.111 32.500 0.019 0.000 0.998 24 K HN 0.262 nan 8.250 nan 0.000 0.479 25 P HA -0.204 nan 4.420 nan 0.000 0.217 25 P C 0.103 177.422 177.300 0.030 0.000 1.148 25 P CA 1.419 64.536 63.100 0.027 0.000 0.828 25 P CB 0.106 31.820 31.700 0.024 0.000 0.783 26 D N -1.439 118.979 120.400 0.030 0.000 2.491 26 D HA 0.031 4.671 4.640 -0.000 0.000 0.228 26 D C -0.130 176.198 176.300 0.046 0.000 1.183 26 D CA -0.034 53.986 54.000 0.035 0.000 0.827 26 D CB -0.358 40.459 40.800 0.029 0.000 0.989 26 D HN 0.177 nan 8.370 nan 0.000 0.494 27 E N 0.529 120.759 120.200 0.049 0.000 2.171 27 E HA 0.402 4.752 4.350 -0.000 0.000 0.271 27 E C -0.169 176.478 176.600 0.079 0.000 0.916 27 E CA -0.827 55.611 56.400 0.064 0.000 0.774 27 E CB 2.471 32.199 29.700 0.047 0.000 1.128 27 E HN 0.147 nan 8.360 nan 0.000 0.403 28 L N 2.795 124.089 121.223 0.118 0.000 2.436 28 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 28 L C 0.996 177.948 176.870 0.136 0.000 1.168 28 L CA -0.332 54.592 54.840 0.138 0.000 0.815 28 L CB 0.422 42.600 42.059 0.198 0.000 1.109 28 L HN 0.372 nan 8.230 nan 0.000 0.462 29 R N 0.462 121.035 120.500 0.123 0.000 2.822 29 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 29 R C 0.240 176.626 176.300 0.145 0.000 1.102 29 R CA -0.362 55.803 56.100 0.107 0.000 1.207 29 R CB 0.477 30.834 30.300 0.096 0.000 1.139 29 R HN 0.779 nan 8.270 nan 0.000 0.557 30 S N 0.438 116.196 115.700 0.097 0.000 2.572 30 S HA 0.232 4.702 4.470 -0.000 0.000 0.279 30 S C 0.195 174.882 174.600 0.146 0.000 1.341 30 S CA -0.433 57.828 58.200 0.101 0.000 1.043 30 S CB 0.365 63.579 63.200 0.024 0.000 0.887 30 S HN 0.371 nan 8.310 nan 0.000 0.516 31 I N 1.532 122.214 120.570 0.186 0.000 2.509 31 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 31 I C -0.117 175.947 176.117 -0.087 0.000 1.020 31 I CA -0.533 60.802 61.300 0.058 0.000 1.088 31 I CB 2.096 40.128 38.000 0.053 0.000 1.267 31 I HN 0.702 nan 8.210 nan 0.000 0.430 32 K N 6.975 127.231 120.400 -0.240 0.000 2.482 32 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 32 K C -1.772 174.531 176.600 -0.495 0.000 0.936 32 K CA -0.456 55.639 56.287 -0.320 0.000 0.791 32 K CB 1.761 34.153 32.500 -0.181 0.000 1.213 32 K HN 0.543 nan 8.250 nan 0.000 0.428 33 I N 3.743 123.997 120.570 -0.527 0.000 2.533 33 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 33 I C -0.855 175.087 176.117 -0.292 0.000 1.056 33 I CA -0.642 60.382 61.300 -0.460 0.000 1.057 33 I CB 2.152 39.860 38.000 -0.488 0.000 1.240 33 I HN 0.678 nan 8.210 nan 0.000 0.423 34 E N 6.273 126.413 120.200 -0.100 0.000 2.340 34 E HA 0.742 5.092 4.350 -0.000 0.000 0.273 34 E C -1.956 174.674 176.600 0.050 0.000 0.891 34 E CA -0.915 55.508 56.400 0.038 0.000 0.757 34 E CB 2.659 32.502 29.700 0.239 0.000 1.231 34 E HN 0.275 nan 8.360 nan 0.000 0.439 35 L N 1.124 122.381 121.223 0.057 0.000 2.330 35 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 35 L C 0.898 177.790 176.870 0.037 0.000 1.013 35 L CA 0.554 55.419 54.840 0.042 0.000 0.816 35 L CB 1.774 43.851 42.059 0.030 0.000 1.287 35 L HN 0.959 nan 8.230 nan 0.000 0.435 36 G N 1.352 110.165 108.800 0.022 0.000 2.246 36 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.273 36 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.273 36 G C 0.577 175.486 174.900 0.015 0.000 1.055 36 G CA 0.454 45.560 45.100 0.010 0.000 0.851 36 G HN 0.545 nan 8.290 nan 0.000 0.500 37 V N -0.643 119.285 119.914 0.023 0.000 3.235 37 V HA 0.362 4.482 4.120 -0.000 0.000 0.259 37 V C 1.294 177.400 176.094 0.021 0.000 1.133 37 V CA 1.182 63.500 62.300 0.029 0.000 1.128 37 V CB 0.012 31.863 31.823 0.046 0.000 0.757 37 V HN 0.418 nan 8.190 nan 0.000 0.469 38 L N 0.387 121.617 121.223 0.011 0.000 2.287 38 L HA 0.422 4.761 4.340 -0.000 0.000 0.287 38 L C 0.951 177.821 176.870 -0.000 0.000 1.022 38 L CA -0.581 54.265 54.840 0.009 0.000 0.814 38 L CB 1.556 43.619 42.059 0.007 0.000 1.217 38 L HN -0.069 nan 8.230 nan 0.000 0.420 39 K N 1.143 121.549 120.400 0.010 0.000 2.031 39 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 39 K C 1.247 177.856 176.600 0.015 0.000 1.049 39 K CA 1.296 57.588 56.287 0.009 0.000 0.939 39 K CB 0.042 32.549 32.500 0.012 0.000 0.717 39 K HN 0.444 nan 8.250 nan 0.000 0.438 40 N N 0.342 119.064 118.700 0.037 0.000 2.370 40 N HA 0.092 4.832 4.740 -0.000 0.000 0.198 40 N C -0.470 175.112 175.510 0.120 0.000 1.156 40 N CA 0.168 53.261 53.050 0.071 0.000 0.839 40 N CB 0.576 39.110 38.487 0.080 0.000 0.989 40 N HN 0.073 nan 8.380 nan 0.000 0.468 41 A N -0.024 122.794 122.820 -0.003 0.000 2.322 41 A HA 0.390 4.709 4.320 -0.000 0.000 0.327 41 A C 0.521 177.985 177.584 -0.199 0.000 1.134 41 A CA -0.606 51.282 52.037 -0.248 0.000 0.831 41 A CB 1.375 20.098 19.000 -0.461 0.000 1.288 41 A HN -0.075 nan 8.150 nan 0.000 0.472 42 D N 0.222 120.457 120.400 -0.275 0.000 2.194 42 D HA 0.176 4.816 4.640 -0.000 0.000 0.204 42 D C 0.805 177.028 176.300 -0.128 0.000 0.964 42 D CA 1.831 55.746 54.000 -0.142 0.000 0.846 42 D CB 0.352 41.088 40.800 -0.108 0.000 0.962 42 D HN 0.715 nan 8.370 nan 0.000 0.490 43 G N -0.651 108.044 108.800 -0.174 0.000 2.720 43 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 43 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 43 G C -1.330 173.503 174.900 -0.111 0.000 1.437 43 G CA -0.436 44.600 45.100 -0.106 0.000 0.886 43 G HN 0.051 nan 8.290 nan 0.000 0.509 44 S N -1.111 114.559 115.700 -0.050 0.000 2.537 44 S HA 0.922 5.392 4.470 -0.000 0.000 0.271 44 S C -0.646 173.967 174.600 0.021 0.000 1.148 44 S CA -0.271 57.917 58.200 -0.020 0.000 0.868 44 S CB 1.719 64.904 63.200 -0.024 0.000 1.115 44 S HN 2.345 nan 8.310 nan 0.000 0.461 45 A N 1.535 124.385 122.820 0.051 0.000 2.549 45 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 45 A C -1.341 176.304 177.584 0.101 0.000 1.061 45 A CA -0.815 51.268 52.037 0.077 0.000 0.690 45 A CB 1.065 20.125 19.000 0.100 0.000 1.287 45 A HN 0.873 nan 8.150 nan 0.000 0.402 46 I N 1.234 121.862 120.570 0.098 0.000 2.378 46 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 46 I C -1.053 175.141 176.117 0.129 0.000 0.992 46 I CA -0.294 61.075 61.300 0.115 0.000 1.154 46 I CB 1.559 39.612 38.000 0.089 0.000 1.315 46 I HN 0.656 nan 8.210 nan 0.000 0.448 47 F N 5.298 125.269 119.950 0.035 0.000 2.507 47 F HA 0.457 4.984 4.527 -0.000 0.000 0.325 47 F C -0.380 175.439 175.800 0.032 0.000 1.116 47 F CA -0.364 57.650 58.000 0.024 0.000 0.930 47 F CB 1.445 40.462 39.000 0.027 0.000 1.146 47 F HN 0.411 nan 8.300 nan 0.000 0.447 48 E N 6.862 127.157 120.200 0.158 0.000 2.191 48 E HA 0.357 4.707 4.350 -0.000 0.000 0.263 48 E C -0.960 175.786 176.600 0.244 0.000 0.881 48 E CA -0.739 55.777 56.400 0.193 0.000 0.757 48 E CB 2.252 31.989 29.700 0.061 0.000 1.147 48 E HN 0.515 nan 8.360 nan 0.000 0.414 49 M N 2.677 122.454 119.600 0.295 0.000 2.072 49 M HA 0.274 4.754 4.480 -0.000 0.000 0.331 49 M C 0.796 177.181 176.300 0.142 0.000 1.004 49 M CA -0.081 55.359 55.300 0.233 0.000 0.952 49 M CB 1.231 33.974 32.600 0.238 0.000 1.511 49 M HN 0.896 nan 8.290 nan 0.000 0.422 50 G N 4.024 112.892 108.800 0.114 0.000 2.665 50 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.326 50 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.326 50 G C 0.610 175.556 174.900 0.077 0.000 1.231 50 G CA 0.679 45.828 45.100 0.082 0.000 0.992 50 G HN 0.711 nan 8.290 nan 0.000 0.549 51 N N 1.309 120.051 118.700 0.071 0.000 2.280 51 N HA 0.146 4.886 4.740 -0.000 0.000 0.192 51 N C 0.461 176.017 175.510 0.077 0.000 1.109 51 N CA 0.890 53.980 53.050 0.068 0.000 0.855 51 N CB 0.303 38.824 38.487 0.057 0.000 0.974 51 N HN 0.476 nan 8.380 nan 0.000 0.482 52 T N 1.780 116.386 114.554 0.088 0.000 2.749 52 T HA 0.296 4.645 4.350 -0.000 0.000 0.295 52 T C 0.129 174.901 174.700 0.120 0.000 0.936 52 T CA -0.044 62.111 62.100 0.092 0.000 1.060 52 T CB 0.791 69.710 68.868 0.085 0.000 0.904 52 T HN -0.018 nan 8.240 nan 0.000 0.500 53 K N 1.973 122.439 120.400 0.110 0.000 2.541 53 K HA 0.720 5.040 4.320 -0.000 0.000 0.250 53 K C -1.005 175.665 176.600 0.116 0.000 0.950 53 K CA -0.813 55.550 56.287 0.127 0.000 0.805 53 K CB 2.374 34.940 32.500 0.109 0.000 1.166 53 K HN 0.595 nan 8.250 nan 0.000 0.430 54 A N 3.342 126.247 122.820 0.141 0.000 2.401 54 A HA 0.730 5.050 4.320 -0.000 0.000 0.310 54 A C -1.297 176.366 177.584 0.132 0.000 1.075 54 A CA -0.806 51.302 52.037 0.117 0.000 0.746 54 A CB 1.033 20.099 19.000 0.111 0.000 1.277 54 A HN 0.828 nan 8.150 nan 0.000 0.425 55 I N 1.199 121.836 120.570 0.112 0.000 2.474 55 I HA 0.736 4.906 4.170 -0.000 0.000 0.294 55 I C -0.054 176.133 176.117 0.117 0.000 1.005 55 I CA -0.536 60.832 61.300 0.113 0.000 1.113 55 I CB 1.686 39.748 38.000 0.103 0.000 1.289 55 I HN 0.808 nan 8.210 nan 0.000 0.436 56 A N 5.948 128.835 122.820 0.111 0.000 2.386 56 A HA 0.934 5.254 4.320 -0.000 0.000 0.311 56 A C -1.239 176.396 177.584 0.086 0.000 1.068 56 A CA -0.473 51.632 52.037 0.114 0.000 0.743 56 A CB 1.608 20.668 19.000 0.100 0.000 1.258 56 A HN 0.881 nan 8.150 nan 0.000 0.429 57 A N 1.255 124.142 122.820 0.112 0.000 2.393 57 A HA 0.721 5.041 4.320 -0.000 0.000 0.306 57 A C -1.114 176.454 177.584 -0.026 0.000 1.050 57 A CA -0.472 51.561 52.037 -0.007 0.000 0.724 57 A CB 1.470 20.490 19.000 0.032 0.000 1.248 57 A HN 1.215 nan 8.150 nan 0.000 0.424 58 V N 2.379 122.146 119.914 -0.245 0.000 2.448 58 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 58 V C -1.443 174.387 176.094 -0.441 0.000 1.025 58 V CA -0.322 61.876 62.300 -0.171 0.000 0.859 58 V CB 1.203 32.970 31.823 -0.095 0.000 0.988 58 V HN 0.756 nan 8.190 nan 0.000 0.431 59 Y N 3.082 123.443 120.300 0.101 0.000 2.491 59 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 59 Y C 1.094 177.001 175.900 0.011 0.000 0.969 59 Y CA -0.422 57.714 58.100 0.060 0.000 1.241 59 Y CB 1.260 39.775 38.460 0.091 0.000 1.105 59 Y HN 0.763 nan 8.280 nan 0.000 0.503 60 G N 3.559 112.380 108.800 0.034 0.000 2.744 60 G HA2 0.169 4.129 3.960 -0.000 0.000 0.257 60 G HA3 0.169 4.129 3.960 -0.000 0.000 0.257 60 G C -2.614 172.227 174.900 -0.099 0.000 1.244 60 G CA -1.223 43.836 45.100 -0.069 0.000 0.916 60 G HN 0.327 nan 8.290 nan 0.000 0.564 61 P HA 0.178 nan 4.420 nan 0.000 0.263 61 P C -0.525 176.710 177.300 -0.108 0.000 1.195 61 P CA 0.570 63.509 63.100 -0.268 0.000 0.762 61 P CB 0.353 31.657 31.700 -0.659 0.000 0.799 62 K N 1.170 121.546 120.400 -0.039 0.000 2.527 62 K HA 0.409 4.729 4.320 -0.000 0.000 0.260 62 K C -0.757 175.852 176.600 0.015 0.000 0.937 62 K CA -1.008 55.279 56.287 0.000 0.000 0.826 62 K CB 1.772 34.283 32.500 0.018 0.000 1.359 62 K HN 0.184 nan 8.250 nan 0.000 0.434 63 E N 1.946 122.158 120.200 0.020 0.000 2.568 63 E HA -0.096 4.254 4.350 -0.000 0.000 0.262 63 E C -0.676 175.933 176.600 0.014 0.000 0.961 63 E CA 0.535 56.948 56.400 0.022 0.000 0.945 63 E CB 0.569 30.281 29.700 0.021 0.000 0.924 63 E HN 0.381 nan 8.360 nan 0.000 0.467 64 M N 2.834 122.440 119.600 0.009 0.000 2.209 64 M HA 0.122 4.602 4.480 -0.000 0.000 0.355 64 M C 1.540 177.833 176.300 -0.012 0.000 1.171 64 M CA -0.015 55.283 55.300 -0.004 0.000 1.069 64 M CB 0.872 33.464 32.600 -0.014 0.000 1.622 64 M HN 0.911 nan 8.290 nan 0.000 0.459 65 H N 3.628 122.690 119.070 -0.013 0.000 2.371 65 H HA -0.076 4.480 4.556 -0.000 0.000 0.292 65 H C -1.567 173.753 175.328 -0.013 0.000 1.066 65 H CA 1.902 57.944 56.048 -0.010 0.000 1.153 65 H CB -2.900 26.856 29.762 -0.010 0.000 1.375 65 H HN 0.612 nan 8.280 nan 0.000 0.558 66 P HA 0.370 nan 4.420 nan 0.000 0.295 66 P C 0.349 177.589 177.300 -0.100 0.000 1.354 66 P CA -0.350 62.726 63.100 -0.039 0.000 0.814 66 P CB 1.337 33.000 31.700 -0.061 0.000 0.935 67 R N 2.531 123.030 120.500 -0.002 0.000 2.127 67 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 67 R C 2.120 178.416 176.300 -0.006 0.000 1.134 67 R CA 1.431 57.532 56.100 0.001 0.000 0.975 67 R CB -0.339 29.984 30.300 0.038 0.000 0.865 67 R HN 0.642 nan 8.270 nan 0.000 0.447 68 H N -0.431 118.645 119.070 0.010 0.000 2.489 68 H HA -0.107 4.449 4.556 -0.000 0.000 0.293 68 H C 1.514 176.848 175.328 0.009 0.000 1.066 68 H CA 1.026 57.079 56.048 0.009 0.000 1.305 68 H CB -0.210 29.556 29.762 0.007 0.000 1.386 68 H HN 0.306 nan 8.280 nan 0.000 0.551 69 L N 1.930 122.867 121.223 -0.477 0.000 2.558 69 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 69 L C 1.157 177.952 176.870 -0.124 0.000 1.128 69 L CA 0.077 54.733 54.840 -0.305 0.000 0.868 69 L CB 0.054 41.895 42.059 -0.364 0.000 1.006 69 L HN 0.249 nan 8.230 nan 0.000 0.454 70 S N -0.154 115.496 115.700 -0.083 0.000 2.681 70 S HA 0.576 5.046 4.470 -0.000 0.000 0.270 70 S C -0.378 174.219 174.600 -0.005 0.000 1.209 70 S CA -0.641 57.541 58.200 -0.030 0.000 0.988 70 S CB 1.356 64.548 63.200 -0.013 0.000 1.006 70 S HN 0.078 nan 8.310 nan 0.000 0.558 71 L N 0.922 122.150 121.223 0.009 0.000 2.362 71 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 71 L C -1.666 175.217 176.870 0.021 0.000 1.002 71 L CA -2.337 52.512 54.840 0.015 0.000 0.818 71 L CB 2.585 44.654 42.059 0.016 0.000 1.298 71 L HN 0.522 nan 8.230 nan 0.000 0.420 72 P HA -0.078 nan 4.420 nan 0.000 0.227 72 P C 0.210 177.519 177.300 0.015 0.000 1.161 72 P CA 0.951 64.062 63.100 0.018 0.000 0.788 72 P CB 0.306 32.015 31.700 0.015 0.000 0.822 73 D N -1.679 118.729 120.400 0.014 0.000 2.449 73 D HA 0.085 4.724 4.640 -0.000 0.000 0.210 73 D C 0.713 177.018 176.300 0.008 0.000 1.094 73 D CA 0.081 54.085 54.000 0.006 0.000 0.846 73 D CB 0.525 41.327 40.800 0.002 0.000 1.003 73 D HN 0.117 nan 8.370 nan 0.000 0.504 74 R N -0.199 120.316 120.500 0.024 0.000 2.799 74 R HA 0.688 5.028 4.340 -0.000 0.000 0.270 74 R C -1.039 175.303 176.300 0.070 0.000 1.010 74 R CA -0.856 55.268 56.100 0.039 0.000 0.916 74 R CB 2.133 32.452 30.300 0.031 0.000 1.228 74 R HN 0.026 nan 8.270 nan 0.000 0.469 75 A N 1.173 124.059 122.820 0.110 0.000 2.322 75 A HA 0.477 4.797 4.320 -0.000 0.000 0.269 75 A C -0.262 177.360 177.584 0.063 0.000 1.094 75 A CA -0.416 51.690 52.037 0.116 0.000 0.807 75 A CB 0.793 19.903 19.000 0.184 0.000 1.047 75 A HN 0.330 nan 8.150 nan 0.000 0.487 76 V N 3.118 123.055 119.914 0.038 0.000 2.407 76 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 76 V C 0.083 176.182 176.094 0.007 0.000 1.037 76 V CA -0.215 62.094 62.300 0.014 0.000 0.900 76 V CB 1.011 32.833 31.823 -0.003 0.000 0.983 76 V HN 0.688 nan 8.190 nan 0.000 0.459 77 L N 6.205 127.428 121.223 -0.000 0.000 2.305 77 L HA 0.522 4.861 4.340 -0.000 0.000 0.281 77 L C 0.197 177.041 176.870 -0.044 0.000 1.085 77 L CA -0.331 54.499 54.840 -0.017 0.000 0.813 77 L CB 0.907 42.958 42.059 -0.012 0.000 1.157 77 L HN 0.575 nan 8.230 nan 0.000 0.436 78 R N 2.643 123.098 120.500 -0.076 0.000 2.360 78 R HA 0.587 4.927 4.340 -0.000 0.000 0.318 78 R C -1.206 174.962 176.300 -0.219 0.000 0.950 78 R CA -0.424 55.599 56.100 -0.128 0.000 0.837 78 R CB 2.066 32.288 30.300 -0.131 0.000 1.165 78 R HN 0.308 nan 8.270 nan 0.000 0.458 79 V N 3.210 123.013 119.914 -0.186 0.000 2.604 79 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 79 V C -0.252 175.738 176.094 -0.174 0.000 1.043 79 V CA -0.873 61.314 62.300 -0.187 0.000 0.888 79 V CB 2.000 33.775 31.823 -0.081 0.000 0.995 79 V HN 0.621 nan 8.190 nan 0.000 0.429 80 R N 2.949 123.333 120.500 -0.193 0.000 2.409 80 R HA 0.423 4.763 4.340 -0.000 0.000 0.313 80 R C -1.912 174.447 176.300 0.098 0.000 0.953 80 R CA -0.616 55.454 56.100 -0.051 0.000 0.849 80 R CB 1.412 31.672 30.300 -0.068 0.000 1.171 80 R HN 0.773 nan 8.270 nan 0.000 0.458 81 Y N 4.977 125.292 120.300 0.024 0.000 2.335 81 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 81 Y C -1.243 174.729 175.900 0.119 0.000 0.987 81 Y CA -0.326 57.805 58.100 0.051 0.000 1.140 81 Y CB 0.601 39.067 38.460 0.011 0.000 1.173 81 Y HN 0.555 nan 8.280 nan 0.000 0.486 82 H N 7.634 126.392 119.070 -0.520 0.000 2.894 82 H HA 0.427 4.983 4.556 -0.000 0.000 0.367 82 H C -1.522 173.530 175.328 -0.461 0.000 1.144 82 H CA -0.948 54.865 56.048 -0.391 0.000 1.180 82 H CB 1.589 31.262 29.762 -0.149 0.000 1.758 82 H HN 0.776 nan 8.280 nan 0.000 0.541 83 M N 3.861 122.858 119.600 -1.006 0.000 2.180 83 M HA 0.164 4.644 4.480 -0.000 0.000 0.350 83 M C 0.493 176.297 176.300 -0.828 0.000 1.125 83 M CA -0.956 53.913 55.300 -0.719 0.000 1.031 83 M CB 1.549 33.867 32.600 -0.469 0.000 1.623 83 M HN 0.638 nan 8.290 nan 0.000 0.451 84 T N -0.132 114.098 114.554 -0.541 0.000 2.926 84 T HA 0.184 4.534 4.350 -0.000 0.000 0.307 84 T C -2.064 172.268 174.700 -0.613 0.000 1.059 84 T CA -1.241 60.492 62.100 -0.612 0.000 1.122 84 T CB 0.373 68.692 68.868 -0.915 0.000 0.972 84 T HN 0.399 nan 8.240 nan 0.000 0.545 85 P HA -0.015 nan 4.420 nan 0.000 0.221 85 P C 0.643 177.828 177.300 -0.191 0.000 1.145 85 P CA 0.766 63.694 63.100 -0.287 0.000 0.795 85 P CB -0.214 31.398 31.700 -0.146 0.000 0.775 86 F N -2.260 117.680 119.950 -0.017 0.000 2.668 86 F HA 0.381 4.908 4.527 -0.000 0.000 0.297 86 F C 1.315 177.107 175.800 -0.013 0.000 1.124 86 F CA -0.513 57.481 58.000 -0.010 0.000 1.353 86 F CB -1.487 37.513 39.000 0.000 0.000 0.992 86 F HN -0.170 nan 8.300 nan 0.000 0.524 87 S N -1.164 114.535 115.700 -0.001 0.000 2.528 87 S HA 0.122 4.591 4.470 -0.000 0.000 0.219 87 S C 0.824 175.446 174.600 0.036 0.000 0.985 87 S CA 0.522 58.742 58.200 0.033 0.000 0.914 87 S CB -0.878 62.270 63.200 -0.087 0.000 0.776 87 S HN 0.463 nan 8.310 nan 0.000 0.526 88 T N -1.674 112.894 114.554 0.024 0.000 2.888 88 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 88 T C -0.024 174.700 174.700 0.039 0.000 1.063 88 T CA -0.721 61.392 62.100 0.023 0.000 1.010 88 T CB 1.190 70.055 68.868 -0.004 0.000 1.214 88 T HN -0.149 nan 8.240 nan 0.000 0.533 89 D N 0.404 120.823 120.400 0.033 0.000 2.117 89 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 89 D C 0.365 176.685 176.300 0.033 0.000 0.982 89 D CA 1.239 55.261 54.000 0.036 0.000 0.828 89 D CB 0.353 41.173 40.800 0.034 0.000 0.967 89 D HN 0.588 nan 8.370 nan 0.000 0.464 90 E N 1.040 121.253 120.200 0.022 0.000 2.216 90 E HA 0.214 4.564 4.350 -0.000 0.000 0.279 90 E C -0.040 176.566 176.600 0.011 0.000 0.997 90 E CA -0.574 55.836 56.400 0.017 0.000 0.817 90 E CB 2.009 31.714 29.700 0.009 0.000 1.096 90 E HN -0.045 nan 8.360 nan 0.000 0.393 91 R N 3.294 123.804 120.500 0.017 0.000 2.458 91 R HA -0.014 4.326 4.340 -0.000 0.000 0.303 91 R C -0.245 176.046 176.300 -0.015 0.000 1.013 91 R CA 0.250 56.356 56.100 0.010 0.000 1.026 91 R CB 0.329 30.644 30.300 0.024 0.000 0.948 91 R HN 0.317 nan 8.270 nan 0.000 0.417 92 K N 3.368 123.740 120.400 -0.047 0.000 2.298 92 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 92 K C 0.137 176.704 176.600 -0.054 0.000 1.032 92 K CA -0.522 55.726 56.287 -0.065 0.000 0.958 92 K CB 0.554 32.982 32.500 -0.120 0.000 0.978 92 K HN 0.523 nan 8.250 nan 0.000 0.472 93 N N 4.221 122.902 118.700 -0.032 0.000 2.468 93 N HA -0.006 4.734 4.740 -0.000 0.000 0.265 93 N C -1.496 174.012 175.510 -0.002 0.000 1.199 93 N CA -1.258 51.786 53.050 -0.011 0.000 0.928 93 N CB 0.895 39.382 38.487 -0.001 0.000 1.059 93 N HN 0.335 nan 8.380 nan 0.000 0.467 94 P HA -0.048 nan 4.420 nan 0.000 0.222 94 P C -0.019 177.389 177.300 0.179 0.000 1.147 94 P CA 0.452 63.631 63.100 0.131 0.000 0.790 94 P CB 0.053 31.810 31.700 0.095 0.000 0.780 95 A N 1.821 124.688 122.820 0.077 0.000 2.540 95 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 95 A C -2.104 175.525 177.584 0.075 0.000 1.061 95 A CA -0.769 51.303 52.037 0.057 0.000 0.758 95 A CB -1.127 17.892 19.000 0.030 0.000 0.991 95 A HN 0.104 nan 8.150 nan 0.000 0.502 96 P HA 0.215 nan 4.420 nan 0.000 0.276 96 P C -0.092 177.242 177.300 0.055 0.000 1.235 96 P CA -0.098 63.056 63.100 0.090 0.000 0.772 96 P CB 0.971 32.720 31.700 0.081 0.000 0.871 97 S N 2.851 118.581 115.700 0.051 0.000 2.652 97 S HA 0.314 4.784 4.470 -0.000 0.000 0.270 97 S C 1.258 175.880 174.600 0.036 0.000 1.243 97 S CA -0.742 57.478 58.200 0.033 0.000 0.999 97 S CB 1.169 64.382 63.200 0.022 0.000 0.973 97 S HN 0.304 nan 8.310 nan 0.000 0.544 98 R N 0.532 121.045 120.500 0.022 0.000 2.117 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 98 R C 2.498 178.809 176.300 0.019 0.000 1.143 98 R CA 1.567 57.677 56.100 0.016 0.000 0.968 98 R CB -0.448 29.856 30.300 0.006 0.000 0.863 98 R HN 0.696 nan 8.270 nan 0.000 0.444 99 R N 1.543 122.056 120.500 0.022 0.000 2.083 99 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 99 R C 1.780 178.117 176.300 0.063 0.000 1.137 99 R CA 1.778 57.893 56.100 0.025 0.000 0.951 99 R CB -0.032 30.284 30.300 0.026 0.000 0.851 99 R HN 0.335 nan 8.270 nan 0.000 0.434 100 E N 0.081 120.350 120.200 0.115 0.000 2.110 100 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 100 E C 2.049 178.741 176.600 0.153 0.000 0.988 100 E CA 1.352 57.883 56.400 0.219 0.000 0.804 100 E CB -0.067 29.742 29.700 0.182 0.000 0.745 100 E HN 0.408 nan 8.360 nan 0.000 0.458 101 I N 1.100 121.719 120.570 0.081 0.000 2.179 101 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 101 I C 2.682 178.810 176.117 0.018 0.000 1.088 101 I CA 1.197 62.525 61.300 0.047 0.000 1.357 101 I CB -0.219 37.799 38.000 0.030 0.000 1.051 101 I HN 0.139 nan 8.210 nan 0.000 0.409 102 E N 1.411 121.611 120.200 0.002 0.000 2.051 102 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 102 E C 2.374 178.937 176.600 -0.062 0.000 0.991 102 E CA 1.265 57.648 56.400 -0.028 0.000 0.799 102 E CB -0.040 29.640 29.700 -0.034 0.000 0.748 102 E HN 0.453 nan 8.360 nan 0.000 0.449 103 L N 0.607 121.770 121.223 -0.099 0.000 2.131 103 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 103 L C 2.699 179.456 176.870 -0.188 0.000 1.092 103 L CA 0.817 55.512 54.840 -0.242 0.000 0.759 103 L CB -0.326 41.409 42.059 -0.540 0.000 0.903 103 L HN 0.121 nan 8.230 nan 0.000 0.435 104 S N -0.270 115.406 115.700 -0.040 0.000 2.370 104 S HA -0.221 4.248 4.470 -0.000 0.000 0.226 104 S C 2.022 176.607 174.600 -0.025 0.000 1.033 104 S CA 1.393 59.603 58.200 0.018 0.000 1.011 104 S CB -0.153 63.084 63.200 0.062 0.000 0.852 104 S HN 0.322 nan 8.310 nan 0.000 0.457 105 K N 1.055 121.437 120.400 -0.030 0.000 2.025 105 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 105 K C 2.045 178.620 176.600 -0.042 0.000 1.049 105 K CA 1.273 57.541 56.287 -0.031 0.000 0.933 105 K CB -0.401 32.084 32.500 -0.025 0.000 0.714 105 K HN 0.204 nan 8.250 nan 0.000 0.438 106 V N 1.852 121.729 119.914 -0.061 0.000 2.332 106 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 106 V C 2.365 178.418 176.094 -0.068 0.000 1.055 106 V CA 1.747 64.007 62.300 -0.066 0.000 1.038 106 V CB -0.302 31.468 31.823 -0.089 0.000 0.651 106 V HN 0.307 nan 8.190 nan 0.000 0.450 107 I N -0.644 119.873 120.570 -0.089 0.000 2.252 107 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 107 I C 2.731 178.825 176.117 -0.039 0.000 1.102 107 I CA 1.573 62.829 61.300 -0.072 0.000 1.385 107 I CB -0.444 37.508 38.000 -0.080 0.000 1.064 107 I HN 0.204 nan 8.210 nan 0.000 0.414 108 R N 1.169 121.649 120.500 -0.034 0.000 2.096 108 R HA -0.222 4.117 4.340 -0.000 0.000 0.240 108 R C 2.123 178.412 176.300 -0.018 0.000 1.139 108 R CA 1.900 57.984 56.100 -0.026 0.000 0.952 108 R CB -0.161 30.122 30.300 -0.028 0.000 0.854 108 R HN 0.415 nan 8.270 nan 0.000 0.436 109 E N -0.321 119.867 120.200 -0.019 0.000 2.106 109 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 109 E C 1.957 178.554 176.600 -0.006 0.000 0.984 109 E CA 0.967 57.360 56.400 -0.011 0.000 0.806 109 E CB -0.091 29.601 29.700 -0.012 0.000 0.750 109 E HN 0.464 nan 8.360 nan 0.000 0.458 110 A N 1.377 124.190 122.820 -0.012 0.000 1.883 110 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 110 A C 2.198 179.782 177.584 -0.000 0.000 1.186 110 A CA 1.211 53.244 52.037 -0.006 0.000 0.624 110 A CB -0.665 18.324 19.000 -0.018 0.000 0.822 110 A HN 0.141 nan 8.150 nan 0.000 0.444 111 L N -0.932 120.290 121.223 -0.002 0.000 2.093 111 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 111 L C 2.508 179.387 176.870 0.014 0.000 1.085 111 L CA 1.287 56.131 54.840 0.007 0.000 0.755 111 L CB -0.542 41.519 42.059 0.004 0.000 0.904 111 L HN 0.461 nan 8.230 nan 0.000 0.435 112 E N -0.070 120.136 120.200 0.010 0.000 2.204 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 112 E C 2.205 178.816 176.600 0.017 0.000 0.990 112 E CA 1.396 57.805 56.400 0.015 0.000 0.821 112 E CB 0.004 29.709 29.700 0.009 0.000 0.750 112 E HN 0.527 nan 8.360 nan 0.000 0.477 113 S N -0.138 115.570 115.700 0.014 0.000 2.522 113 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 113 S C 1.809 176.420 174.600 0.018 0.000 0.986 113 S CA 0.567 58.775 58.200 0.014 0.000 0.929 113 S CB 0.453 63.660 63.200 0.012 0.000 0.769 113 S HN 0.242 nan 8.310 nan 0.000 0.529 114 A N 1.053 123.887 122.820 0.024 0.000 1.984 114 A HA 0.548 4.867 4.320 -0.000 0.000 0.203 114 A C 0.802 178.412 177.584 0.043 0.000 1.292 114 A CA 0.118 52.174 52.037 0.031 0.000 0.782 114 A CB -0.159 18.860 19.000 0.032 0.000 0.924 114 A HN 0.348 nan 8.150 nan 0.000 0.475 115 V N 1.952 121.895 119.914 0.048 0.000 2.555 115 V HA 0.127 4.247 4.120 -0.000 0.000 0.286 115 V C 0.232 176.373 176.094 0.078 0.000 1.044 115 V CA -0.038 62.306 62.300 0.073 0.000 1.026 115 V CB 1.035 32.903 31.823 0.075 0.000 0.981 115 V HN 0.423 nan 8.190 nan 0.000 0.480 116 L N 6.139 127.418 121.223 0.094 0.000 2.391 116 L HA 0.066 4.406 4.340 -0.000 0.000 0.249 116 L C 1.466 178.380 176.870 0.074 0.000 1.308 116 L CA -0.182 54.692 54.840 0.056 0.000 1.209 116 L CB 0.117 42.189 42.059 0.020 0.000 1.401 116 L HN 0.803 nan 8.230 nan 0.000 0.416 117 V N -1.796 118.172 119.914 0.091 0.000 2.720 117 V HA -0.201 3.918 4.120 -0.000 0.000 0.256 117 V C 1.866 177.994 176.094 0.057 0.000 1.082 117 V CA 1.263 63.644 62.300 0.134 0.000 1.101 117 V CB -0.455 31.425 31.823 0.096 0.000 0.693 117 V HN 0.566 nan 8.190 nan 0.000 0.479 118 E N 0.850 121.037 120.200 -0.022 0.000 2.265 118 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 118 E C 1.810 178.313 176.600 -0.161 0.000 0.996 118 E CA 0.930 57.293 56.400 -0.062 0.000 0.832 118 E CB -0.455 29.211 29.700 -0.056 0.000 0.756 118 E HN 0.487 nan 8.360 nan 0.000 0.491 119 L N -0.738 120.279 121.223 -0.343 0.000 2.275 119 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 119 L C 0.210 176.568 176.870 -0.853 0.000 1.119 119 L CA 1.302 55.711 54.840 -0.719 0.000 0.790 119 L CB -0.163 41.203 42.059 -1.156 0.000 0.919 119 L HN 0.083 nan 8.230 nan 0.000 0.443 120 F N -0.832 119.124 119.950 0.009 0.000 2.523 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.322 120 F C -2.178 173.627 175.800 0.009 0.000 1.361 120 F CA -2.315 55.692 58.000 0.010 0.000 1.151 120 F CB 0.107 39.115 39.000 0.013 0.000 1.391 120 F HN -0.154 nan 8.300 nan 0.000 0.566 121 P HA 0.137 nan 4.420 nan 0.000 0.269 121 P C 0.329 177.678 177.300 0.082 0.000 1.215 121 P CA 0.011 63.154 63.100 0.071 0.000 0.780 121 P CB 0.586 32.306 31.700 0.033 0.000 0.898 122 R N -2.374 118.161 120.500 0.059 0.000 4.000 122 R HA -0.122 4.218 4.340 -0.000 0.000 0.362 122 R C 0.362 176.691 176.300 0.049 0.000 1.183 122 R CA 1.507 57.634 56.100 0.046 0.000 1.011 122 R CB -3.199 27.125 30.300 0.040 0.000 1.501 122 R HN 0.753 nan 8.270 nan 0.000 0.553 123 T N -3.151 111.445 114.554 0.069 0.000 2.950 123 T HA 0.867 5.217 4.350 -0.000 0.000 0.288 123 T C -0.041 174.682 174.700 0.037 0.000 1.035 123 T CA -0.223 61.910 62.100 0.055 0.000 1.028 123 T CB 2.882 71.793 68.868 0.073 0.000 1.109 123 T HN 0.330 nan 8.240 nan 0.000 0.514 124 A N 1.218 124.048 122.820 0.018 0.000 2.350 124 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 124 A C -0.603 176.982 177.584 0.001 0.000 1.118 124 A CA -1.073 50.971 52.037 0.011 0.000 0.783 124 A CB 0.685 19.691 19.000 0.009 0.000 1.236 124 A HN 0.884 nan 8.150 nan 0.000 0.457 125 I N 2.222 122.790 120.570 -0.002 0.000 2.382 125 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 125 I C -1.103 175.022 176.117 0.013 0.000 1.007 125 I CA -0.577 60.719 61.300 -0.007 0.000 1.142 125 I CB 1.748 39.726 38.000 -0.036 0.000 1.289 125 I HN 0.494 nan 8.210 nan 0.000 0.453 126 D N 6.519 126.969 120.400 0.083 0.000 2.232 126 D HA 0.359 4.999 4.640 -0.000 0.000 0.242 126 D C -0.472 175.887 176.300 0.098 0.000 1.093 126 D CA -0.099 53.944 54.000 0.071 0.000 0.845 126 D CB 2.438 43.432 40.800 0.324 0.000 1.124 126 D HN 0.040 nan 8.370 nan 0.000 0.467 127 V N 3.638 123.478 119.914 -0.124 0.000 2.376 127 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 127 V C -0.631 175.363 176.094 -0.166 0.000 1.015 127 V CA -0.754 61.526 62.300 -0.033 0.000 0.834 127 V CB 0.472 32.275 31.823 -0.034 0.000 1.001 127 V HN 0.315 nan 8.190 nan 0.000 0.428 128 F N 2.199 122.222 119.950 0.122 0.000 2.427 128 F HA 0.629 5.156 4.527 -0.000 0.000 0.346 128 F C 0.683 176.539 175.800 0.092 0.000 1.120 128 F CA -0.303 57.765 58.000 0.112 0.000 1.033 128 F CB 2.111 41.200 39.000 0.148 0.000 1.126 128 F HN 0.291 nan 8.300 nan 0.000 0.462 129 T N 3.496 118.183 114.554 0.221 0.000 2.824 129 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 129 T C -0.927 173.836 174.700 0.105 0.000 0.993 129 T CA -0.665 61.527 62.100 0.154 0.000 0.967 129 T CB 1.015 69.972 68.868 0.148 0.000 0.960 129 T HN 0.359 nan 8.240 nan 0.000 0.441 130 E N 2.900 123.147 120.200 0.079 0.000 2.218 130 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 130 E C -0.905 175.684 176.600 -0.020 0.000 0.879 130 E CA -0.737 55.681 56.400 0.030 0.000 0.762 130 E CB 2.178 31.929 29.700 0.084 0.000 1.166 130 E HN 0.422 nan 8.360 nan 0.000 0.415 131 I N 3.801 124.293 120.570 -0.131 0.000 2.337 131 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 131 I C 1.401 177.482 176.117 -0.059 0.000 1.046 131 I CA 0.328 61.572 61.300 -0.093 0.000 1.324 131 I CB 0.509 38.415 38.000 -0.157 0.000 1.409 131 I HN 0.509 nan 8.210 nan 0.000 0.494 132 L N 5.238 126.483 121.223 0.036 0.000 2.298 132 L HA 0.181 4.521 4.340 -0.000 0.000 0.209 132 L C 0.315 177.269 176.870 0.141 0.000 1.084 132 L CA 0.459 55.371 54.840 0.120 0.000 0.816 132 L CB -0.233 41.921 42.059 0.159 0.000 0.967 132 L HN 0.562 nan 8.230 nan 0.000 0.460 133 Q N -0.430 119.425 119.800 0.091 0.000 2.315 133 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 133 Q C -1.216 174.816 176.000 0.054 0.000 1.053 133 Q CA -0.451 55.400 55.803 0.081 0.000 0.817 133 Q CB 2.836 31.627 28.738 0.088 0.000 1.326 133 Q HN 0.117 nan 8.270 nan 0.000 0.423 134 A N 1.441 124.284 122.820 0.038 0.000 2.303 134 A HA 0.560 4.880 4.320 -0.000 0.000 0.320 134 A C -0.761 176.846 177.584 0.039 0.000 1.192 134 A CA -0.296 51.761 52.037 0.033 0.000 0.821 134 A CB 0.710 19.717 19.000 0.012 0.000 1.188 134 A HN 0.681 nan 8.150 nan 0.000 0.492 135 D N 1.243 121.670 120.400 0.045 0.000 2.992 135 D HA 0.473 5.112 4.640 -0.000 0.000 0.372 135 D C -0.021 176.303 176.300 0.040 0.000 1.374 135 D CA 0.930 54.957 54.000 0.044 0.000 0.769 135 D CB 0.180 41.011 40.800 0.051 0.000 1.215 135 D HN 1.536 nan 8.370 nan 0.000 0.473 136 A N -0.874 121.965 122.820 0.031 0.000 2.435 136 A HA 0.336 4.656 4.320 -0.000 0.000 0.686 136 A C 1.303 178.901 177.584 0.023 0.000 0.138 136 A CA 0.692 52.742 52.037 0.022 0.000 0.024 136 A CB -1.319 17.692 19.000 0.017 0.000 3.974 136 A HN 1.410 nan 8.150 nan 0.000 0.548 137 G N 0.263 109.067 108.800 0.006 0.000 2.143 137 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.249 137 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.249 137 G C 1.354 176.255 174.900 0.003 0.000 0.981 137 G CA 1.391 46.486 45.100 -0.008 0.000 0.665 137 G HN 2.281 nan 8.290 nan 0.000 0.528 138 S N 0.648 116.375 115.700 0.044 0.000 2.374 138 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 138 S C 2.327 177.007 174.600 0.133 0.000 1.037 138 S CA 1.847 60.114 58.200 0.112 0.000 1.024 138 S CB -0.365 62.944 63.200 0.181 0.000 0.861 138 S HN 0.995 nan 8.310 nan 0.000 0.456 139 R N 1.645 122.148 120.500 0.006 0.000 2.105 139 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 139 R C 2.005 178.235 176.300 -0.118 0.000 1.135 139 R CA 1.484 57.471 56.100 -0.188 0.000 0.967 139 R CB -0.725 29.375 30.300 -0.334 0.000 0.861 139 R HN 0.376 nan 8.270 nan 0.000 0.442 140 L N 0.839 121.999 121.223 -0.104 0.000 2.095 140 L HA -0.033 4.307 4.340 -0.000 0.000 0.204 140 L C 2.567 179.315 176.870 -0.203 0.000 1.080 140 L CA 0.409 55.165 54.840 -0.140 0.000 0.759 140 L CB -0.227 41.751 42.059 -0.134 0.000 0.914 140 L HN -0.019 nan 8.230 nan 0.000 0.439 141 V N -0.564 119.246 119.914 -0.174 0.000 2.343 141 V HA -0.313 3.806 4.120 -0.000 0.000 0.247 141 V C 2.771 178.775 176.094 -0.150 0.000 1.051 141 V CA 2.101 64.248 62.300 -0.255 0.000 1.036 141 V CB -0.562 31.233 31.823 -0.046 0.000 0.654 141 V HN 0.559 nan 8.190 nan 0.000 0.451 142 S N 0.084 115.786 115.700 0.004 0.000 2.356 142 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 142 S C 2.017 176.629 174.600 0.021 0.000 1.032 142 S CA 2.014 60.266 58.200 0.087 0.000 1.005 142 S CB -0.420 62.950 63.200 0.285 0.000 0.867 142 S HN 0.407 nan 8.310 nan 0.000 0.449 143 L N 1.412 122.612 121.223 -0.038 0.000 2.012 143 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 143 L C 2.456 179.282 176.870 -0.074 0.000 1.073 143 L CA 2.127 56.934 54.840 -0.055 0.000 0.748 143 L CB -0.774 41.236 42.059 -0.082 0.000 0.891 143 L HN 0.422 nan 8.230 nan 0.000 0.431 144 M N -1.105 118.389 119.600 -0.177 0.000 2.132 144 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 144 M C 2.315 178.593 176.300 -0.036 0.000 1.065 144 M CA 1.699 56.879 55.300 -0.200 0.000 1.122 144 M CB -0.630 31.607 32.600 -0.605 0.000 1.365 144 M HN 0.443 nan 8.290 nan 0.000 0.411 145 A N 0.666 123.477 122.820 -0.014 0.000 1.908 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 145 A C 2.384 180.021 177.584 0.090 0.000 1.181 145 A CA 2.174 54.290 52.037 0.131 0.000 0.627 145 A CB -1.022 18.063 19.000 0.143 0.000 0.818 145 A HN 0.512 nan 8.150 nan 0.000 0.445 146 A N -0.879 121.974 122.820 0.055 0.000 1.865 146 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 146 A C 2.496 180.105 177.584 0.041 0.000 1.191 146 A CA 2.342 54.407 52.037 0.047 0.000 0.623 146 A CB -1.216 17.805 19.000 0.035 0.000 0.826 146 A HN 0.609 nan 8.150 nan 0.000 0.444 147 S N -0.549 115.173 115.700 0.036 0.000 2.365 147 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 147 S C 1.903 176.538 174.600 0.059 0.000 1.039 147 S CA 1.815 60.042 58.200 0.045 0.000 1.033 147 S CB -0.504 62.724 63.200 0.047 0.000 0.887 147 S HN 0.460 nan 8.310 nan 0.000 0.447 148 L N 0.726 121.996 121.223 0.079 0.000 2.156 148 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 148 L C 2.845 179.748 176.870 0.054 0.000 1.095 148 L CA 0.983 55.872 54.840 0.081 0.000 0.770 148 L CB -0.561 41.573 42.059 0.125 0.000 0.914 148 L HN 0.385 nan 8.230 nan 0.000 0.439 149 A N 0.122 122.972 122.820 0.050 0.000 1.930 149 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 149 A C 2.246 179.831 177.584 0.001 0.000 1.175 149 A CA 1.285 53.334 52.037 0.020 0.000 0.627 149 A CB -0.593 18.418 19.000 0.018 0.000 0.815 149 A HN 0.338 nan 8.150 nan 0.000 0.443 150 L N -0.771 120.459 121.223 0.013 0.000 2.046 150 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 150 L C 3.096 179.974 176.870 0.013 0.000 1.077 150 L CA 1.063 55.907 54.840 0.007 0.000 0.747 150 L CB -0.518 41.553 42.059 0.020 0.000 0.896 150 L HN 0.420 nan 8.230 nan 0.000 0.432 151 A N -0.078 122.758 122.820 0.027 0.000 1.877 151 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 151 A C 1.987 179.581 177.584 0.016 0.000 1.186 151 A CA 2.196 54.250 52.037 0.029 0.000 0.620 151 A CB -0.750 18.272 19.000 0.035 0.000 0.822 151 A HN 0.438 nan 8.150 nan 0.000 0.443 152 D N -0.281 120.125 120.400 0.011 0.000 2.182 152 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 152 D C 1.794 178.087 176.300 -0.012 0.000 0.986 152 D CA 1.422 55.423 54.000 0.001 0.000 0.847 152 D CB -0.149 40.651 40.800 -0.000 0.000 0.942 152 D HN 0.364 nan 8.370 nan 0.000 0.467 153 A N -0.879 121.927 122.820 -0.022 0.000 2.206 153 A HA 0.387 4.707 4.320 -0.000 0.000 0.211 153 A C 1.854 179.424 177.584 -0.023 0.000 1.158 153 A CA 1.044 53.058 52.037 -0.039 0.000 0.761 153 A CB -0.543 18.419 19.000 -0.064 0.000 0.801 153 A HN 0.450 nan 8.150 nan 0.000 0.473 154 G N -0.821 107.979 108.800 -0.001 0.000 2.147 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 154 G C 0.059 174.983 174.900 0.040 0.000 1.005 154 G CA 0.285 45.398 45.100 0.020 0.000 0.713 154 G HN 0.478 nan 8.290 nan 0.000 0.515 155 I N 1.875 122.461 120.570 0.027 0.000 2.396 155 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 155 I C -1.650 174.539 176.117 0.119 0.000 1.056 155 I CA -2.076 59.261 61.300 0.063 0.000 1.365 155 I CB 1.017 39.013 38.000 -0.007 0.000 1.407 155 I HN -0.103 nan 8.210 nan 0.000 0.509 156 P HA 0.221 nan 4.420 nan 0.000 0.267 156 P C -0.794 176.575 177.300 0.115 0.000 1.205 156 P CA 0.154 63.335 63.100 0.135 0.000 0.765 156 P CB 0.567 32.347 31.700 0.132 0.000 0.828 157 M N 1.700 121.348 119.600 0.081 0.000 2.631 157 M HA 0.407 4.887 4.480 -0.000 0.000 0.288 157 M C 1.361 177.694 176.300 0.055 0.000 1.260 157 M CA -0.821 54.520 55.300 0.069 0.000 0.842 157 M CB 2.424 35.064 32.600 0.067 0.000 1.743 157 M HN 0.145 nan 8.290 nan 0.000 0.461 158 R N 0.283 120.811 120.500 0.046 0.000 2.092 158 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 158 R C -0.137 176.192 176.300 0.049 0.000 1.119 158 R CA 1.216 57.339 56.100 0.038 0.000 0.970 158 R CB 0.035 30.351 30.300 0.026 0.000 0.864 158 R HN 0.605 nan 8.270 nan 0.000 0.440 159 D N -2.409 118.029 120.400 0.062 0.000 2.755 159 D HA 0.196 4.836 4.640 -0.000 0.000 0.277 159 D C -1.188 175.181 176.300 0.114 0.000 1.261 159 D CA -0.568 53.490 54.000 0.096 0.000 0.759 159 D CB 0.669 41.507 40.800 0.064 0.000 1.279 159 D HN -0.183 nan 8.370 nan 0.000 0.420 160 L N 0.748 122.090 121.223 0.199 0.000 2.472 160 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 160 L C 0.310 177.270 176.870 0.150 0.000 1.209 160 L CA -0.478 54.479 54.840 0.195 0.000 0.817 160 L CB 0.359 42.574 42.059 0.259 0.000 1.106 160 L HN 0.330 nan 8.230 nan 0.000 0.479 161 I N 1.097 121.730 120.570 0.106 0.000 2.378 161 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 161 I C -0.164 175.986 176.117 0.056 0.000 0.992 161 I CA -0.272 61.057 61.300 0.048 0.000 1.154 161 I CB 1.771 39.779 38.000 0.014 0.000 1.315 161 I HN 0.597 nan 8.210 nan 0.000 0.448 162 A N 4.549 127.389 122.820 0.033 0.000 2.365 162 A HA 0.943 5.263 4.320 -0.000 0.000 0.318 162 A C -0.336 177.234 177.584 -0.023 0.000 1.091 162 A CA -0.548 51.508 52.037 0.031 0.000 0.763 162 A CB 1.662 20.728 19.000 0.110 0.000 1.248 162 A HN 0.817 nan 8.150 nan 0.000 0.442 163 G N -0.149 108.617 108.800 -0.057 0.000 2.706 163 G HA2 0.728 4.688 3.960 -0.000 0.000 0.297 163 G HA3 0.728 4.688 3.960 -0.000 0.000 0.297 163 G C -1.110 173.753 174.900 -0.062 0.000 1.403 163 G CA -0.082 44.978 45.100 -0.066 0.000 0.954 163 G HN 1.765 nan 8.290 nan 0.000 0.500 164 V N -1.448 118.436 119.914 -0.049 0.000 3.049 164 V HA 0.908 5.027 4.120 -0.000 0.000 0.309 164 V C 0.162 176.219 176.094 -0.061 0.000 1.148 164 V CA -1.176 61.101 62.300 -0.038 0.000 0.990 164 V CB 1.327 33.146 31.823 -0.006 0.000 1.039 164 V HN 1.594 nan 8.190 nan 0.000 0.430 165 A N 2.061 124.849 122.820 -0.054 0.000 2.289 165 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 165 A C -0.318 177.242 177.584 -0.041 0.000 1.208 165 A CA -0.478 51.518 52.037 -0.068 0.000 0.845 165 A CB 1.158 20.123 19.000 -0.058 0.000 1.125 165 A HN 1.363 nan 8.150 nan 0.000 0.517 166 V N 2.117 121.999 119.914 -0.053 0.000 2.975 166 V HA 0.933 5.053 4.120 -0.000 0.000 0.318 166 V C 0.618 176.701 176.094 -0.019 0.000 1.077 166 V CA 0.753 63.040 62.300 -0.022 0.000 1.000 166 V CB 2.111 33.928 31.823 -0.011 0.000 1.066 166 V HN 1.497 nan 8.190 nan 0.000 0.452 167 G N 2.904 111.707 108.800 0.006 0.000 2.561 167 G HA2 0.469 4.429 3.960 -0.000 0.000 0.310 167 G HA3 0.469 4.429 3.960 -0.000 0.000 0.310 167 G C -1.782 173.136 174.900 0.030 0.000 1.292 167 G CA -0.654 44.455 45.100 0.014 0.000 0.811 167 G HN 0.681 nan 8.290 nan 0.000 0.482 168 K N -0.312 120.109 120.400 0.035 0.000 2.507 168 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 168 K C 0.486 177.114 176.600 0.047 0.000 0.943 168 K CA -0.183 56.129 56.287 0.042 0.000 0.808 168 K CB 1.813 34.340 32.500 0.045 0.000 1.142 168 K HN 0.614 nan 8.250 nan 0.000 0.426 169 A N 3.124 125.972 122.820 0.047 0.000 2.054 169 A HA 0.166 4.486 4.320 -0.000 0.000 0.221 169 A C 0.034 177.649 177.584 0.052 0.000 1.587 169 A CA 0.585 52.655 52.037 0.055 0.000 0.664 169 A CB 0.047 19.077 19.000 0.050 0.000 1.248 169 A HN 0.696 nan 8.150 nan 0.000 0.527 170 D N -1.021 119.403 120.400 0.039 0.000 2.943 170 D HA 0.435 5.074 4.640 -0.000 0.000 0.347 170 D C 0.664 176.982 176.300 0.029 0.000 1.305 170 D CA 0.772 54.791 54.000 0.032 0.000 0.870 170 D CB 0.253 41.065 40.800 0.021 0.000 1.081 170 D HN 0.698 nan 8.370 nan 0.000 0.492 171 G N -0.329 108.491 108.800 0.033 0.000 2.205 171 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 171 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 171 G C 0.412 175.331 174.900 0.031 0.000 0.980 171 G CA 0.227 45.346 45.100 0.031 0.000 0.632 171 G HN 0.379 nan 8.290 nan 0.000 0.533 172 V N 1.622 121.554 119.914 0.031 0.000 2.427 172 V HA 0.574 4.693 4.120 -0.000 0.000 0.286 172 V C 0.807 176.921 176.094 0.033 0.000 1.034 172 V CA -0.748 61.570 62.300 0.029 0.000 0.893 172 V CB 1.705 33.543 31.823 0.026 0.000 0.982 172 V HN 0.298 nan 8.190 nan 0.000 0.452 173 I N 6.397 126.986 120.570 0.032 0.000 2.396 173 I HA 0.339 4.508 4.170 -0.000 0.000 0.289 173 I C 0.081 176.216 176.117 0.030 0.000 1.056 173 I CA 0.439 61.758 61.300 0.033 0.000 1.365 173 I CB 0.449 38.470 38.000 0.035 0.000 1.407 173 I HN 0.589 nan 8.210 nan 0.000 0.509 174 I N 4.571 125.158 120.570 0.030 0.000 2.892 174 I HA 0.643 4.812 4.170 -0.000 0.000 0.306 174 I C -1.315 174.819 176.117 0.027 0.000 1.078 174 I CA -1.197 60.121 61.300 0.030 0.000 1.032 174 I CB 2.076 40.096 38.000 0.033 0.000 1.229 174 I HN 0.309 nan 8.210 nan 0.000 0.435 175 L N 3.677 124.918 121.223 0.030 0.000 2.322 175 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 175 L C -0.747 176.143 176.870 0.034 0.000 1.014 175 L CA 0.340 55.198 54.840 0.030 0.000 0.815 175 L CB 1.127 43.207 42.059 0.035 0.000 1.247 175 L HN 0.832 nan 8.230 nan 0.000 0.421 176 D N 3.677 124.093 120.400 0.027 0.000 4.044 176 D HA -0.175 4.465 4.640 -0.000 0.000 0.242 176 D C -1.266 175.055 176.300 0.035 0.000 1.076 176 D CA 0.736 54.755 54.000 0.032 0.000 1.171 176 D CB -0.365 40.466 40.800 0.053 0.000 0.866 176 D HN 0.528 nan 8.370 nan 0.000 0.413 177 L N 2.523 123.761 121.223 0.025 0.000 2.371 177 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 177 L C 1.567 178.459 176.870 0.037 0.000 1.124 177 L CA -0.648 54.210 54.840 0.030 0.000 0.816 177 L CB 0.501 42.573 42.059 0.021 0.000 1.129 177 L HN 0.316 nan 8.230 nan 0.000 0.448 178 N N 1.227 119.954 118.700 0.046 0.000 2.267 178 N HA -0.087 4.653 4.740 -0.000 0.000 0.226 178 N C 1.017 176.555 175.510 0.047 0.000 1.314 178 N CA -0.241 52.840 53.050 0.052 0.000 0.887 178 N CB 0.903 39.429 38.487 0.064 0.000 1.120 178 N HN 0.645 nan 8.380 nan 0.000 0.440 179 E N 0.302 120.530 120.200 0.048 0.000 2.077 179 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 179 E C 1.212 177.846 176.600 0.058 0.000 0.989 179 E CA 1.402 57.825 56.400 0.038 0.000 0.800 179 E CB 0.008 29.731 29.700 0.038 0.000 0.746 179 E HN 0.601 nan 8.360 nan 0.000 0.452 180 T N 0.843 115.461 114.554 0.107 0.000 2.746 180 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 180 T C 1.644 176.480 174.700 0.227 0.000 1.039 180 T CA 1.532 63.758 62.100 0.210 0.000 1.142 180 T CB -0.184 68.797 68.868 0.188 0.000 0.866 180 T HN 0.273 nan 8.240 nan 0.000 0.444 181 E N 0.546 120.827 120.200 0.135 0.000 2.107 181 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 181 E C 2.119 178.764 176.600 0.074 0.000 0.982 181 E CA 0.773 57.242 56.400 0.115 0.000 0.809 181 E CB -0.093 29.653 29.700 0.077 0.000 0.756 181 E HN 0.291 nan 8.360 nan 0.000 0.459 182 D N 0.715 121.135 120.400 0.034 0.000 2.104 182 D HA -0.195 4.444 4.640 -0.000 0.000 0.194 182 D C 1.898 178.160 176.300 -0.063 0.000 0.994 182 D CA 1.142 55.134 54.000 -0.013 0.000 0.830 182 D CB -0.025 40.761 40.800 -0.023 0.000 0.959 182 D HN 0.101 nan 8.370 nan 0.000 0.452 183 M N -1.620 117.911 119.600 -0.114 0.000 2.132 183 M HA -0.123 4.356 4.480 -0.000 0.000 0.263 183 M C 1.224 177.243 176.300 -0.468 0.000 1.065 183 M CA 1.502 56.581 55.300 -0.369 0.000 1.122 183 M CB -0.015 32.271 32.600 -0.524 0.000 1.365 183 M HN 0.101 nan 8.290 nan 0.000 0.411 184 W N -0.525 120.778 121.300 0.005 0.000 2.975 184 W HA 0.334 4.994 4.660 -0.000 0.000 0.316 184 W C 1.167 177.689 176.519 0.005 0.000 1.131 184 W CA -0.334 57.014 57.345 0.005 0.000 1.624 184 W CB -0.272 29.192 29.460 0.006 0.000 1.038 184 W HN 0.131 nan 8.180 nan 0.000 0.571 185 G N 0.858 109.764 108.800 0.176 0.000 2.684 185 G HA2 0.082 4.042 3.960 -0.000 0.000 0.255 185 G HA3 0.082 4.042 3.960 -0.000 0.000 0.255 185 G C 0.319 175.266 174.900 0.078 0.000 1.219 185 G CA -0.150 45.017 45.100 0.113 0.000 0.901 185 G HN 0.107 nan 8.290 nan 0.000 0.548 186 E N -0.542 119.695 120.200 0.062 0.000 2.318 186 E HA 0.376 4.726 4.350 -0.000 0.000 0.193 186 E C 0.956 177.574 176.600 0.029 0.000 0.998 186 E CA 0.970 57.398 56.400 0.046 0.000 0.859 186 E CB 0.505 30.232 29.700 0.046 0.000 0.812 186 E HN 0.601 nan 8.360 nan 0.000 0.492 187 A N 0.323 123.159 122.820 0.027 0.000 2.574 187 A HA 0.583 4.903 4.320 -0.000 0.000 0.297 187 A C -1.789 175.798 177.584 0.004 0.000 1.062 187 A CA -0.752 51.294 52.037 0.016 0.000 0.686 187 A CB 1.645 20.663 19.000 0.029 0.000 1.285 187 A HN -0.051 nan 8.150 nan 0.000 0.403 188 D N 1.161 121.552 120.400 -0.015 0.000 2.736 188 D HA 0.477 5.117 4.640 -0.000 0.000 0.243 188 D C -1.163 175.099 176.300 -0.063 0.000 1.304 188 D CA 0.008 53.988 54.000 -0.034 0.000 0.934 188 D CB 1.268 42.045 40.800 -0.038 0.000 1.382 188 D HN 0.504 nan 8.370 nan 0.000 0.571 189 M N 5.682 125.228 119.600 -0.091 0.000 1.986 189 M HA 0.357 4.837 4.480 -0.000 0.000 0.247 189 M C -2.745 173.408 176.300 -0.244 0.000 0.851 189 M CA -1.733 53.461 55.300 -0.177 0.000 0.785 189 M CB 1.780 34.282 32.600 -0.163 0.000 1.554 189 M HN 0.039 nan 8.290 nan 0.000 0.361 190 P HA 0.238 nan 4.420 nan 0.000 0.271 190 P C -1.091 176.008 177.300 -0.335 0.000 1.220 190 P CA 0.332 63.301 63.100 -0.218 0.000 0.768 190 P CB 0.711 32.312 31.700 -0.166 0.000 0.848 191 I N 2.190 122.603 120.570 -0.263 0.000 2.533 191 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 191 I C -0.336 175.734 176.117 -0.079 0.000 1.056 191 I CA -0.882 60.273 61.300 -0.241 0.000 1.057 191 I CB 2.337 40.206 38.000 -0.218 0.000 1.240 191 I HN 0.296 nan 8.210 nan 0.000 0.423 192 A N 7.620 130.429 122.820 -0.020 0.000 2.393 192 A HA 0.977 5.297 4.320 -0.000 0.000 0.306 192 A C -0.766 176.836 177.584 0.030 0.000 1.050 192 A CA -0.588 51.444 52.037 -0.010 0.000 0.724 192 A CB 1.652 20.630 19.000 -0.036 0.000 1.248 192 A HN 0.703 nan 8.150 nan 0.000 0.424 193 M N 1.651 121.252 119.600 0.002 0.000 2.658 193 M HA 0.504 4.984 4.480 -0.000 0.000 0.295 193 M C -0.779 175.482 176.300 -0.064 0.000 1.248 193 M CA -0.458 54.834 55.300 -0.013 0.000 0.843 193 M CB 2.151 34.736 32.600 -0.025 0.000 1.749 193 M HN 0.597 nan 8.290 nan 0.000 0.464 194 M N 2.108 121.665 119.600 -0.071 0.000 2.435 194 M HA 0.223 4.703 4.480 -0.000 0.000 0.344 194 M C -1.922 174.243 176.300 -0.224 0.000 1.329 194 M CA -1.577 53.654 55.300 -0.115 0.000 1.320 194 M CB 0.307 32.879 32.600 -0.047 0.000 1.309 194 M HN 0.282 nan 8.290 nan 0.000 0.451 195 P HA -0.100 nan 4.420 nan 0.000 0.216 195 P C 1.114 178.180 177.300 -0.390 0.000 1.150 195 P CA 1.261 64.044 63.100 -0.528 0.000 0.837 195 P CB 0.252 31.349 31.700 -1.005 0.000 0.786 196 S N -0.930 114.544 115.700 -0.376 0.000 2.419 196 S HA -0.039 4.430 4.470 -0.000 0.000 0.233 196 S C 1.543 176.100 174.600 -0.072 0.000 1.016 196 S CA 0.990 59.123 58.200 -0.112 0.000 0.974 196 S CB -0.779 62.441 63.200 0.032 0.000 0.786 196 S HN 0.148 nan 8.310 nan 0.000 0.492 197 L N 0.581 121.754 121.223 -0.084 0.000 2.640 197 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 197 L C -0.012 176.827 176.870 -0.051 0.000 1.123 197 L CA -0.063 54.748 54.840 -0.048 0.000 0.900 197 L CB -0.507 41.533 42.059 -0.031 0.000 1.146 197 L HN 0.249 nan 8.230 nan 0.000 0.484 198 N N 0.328 118.982 118.700 -0.077 0.000 2.721 198 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 198 N C -0.365 175.129 175.510 -0.028 0.000 1.072 198 N CA 0.196 53.207 53.050 -0.064 0.000 0.710 198 N CB -0.585 37.865 38.487 -0.061 0.000 0.993 198 N HN 0.327 nan 8.380 nan 0.000 0.547 199 Q N 0.629 120.416 119.800 -0.023 0.000 2.307 199 Q HA 0.392 4.731 4.340 -0.000 0.000 0.262 199 Q C -0.327 175.693 176.000 0.033 0.000 0.961 199 Q CA -0.493 55.314 55.803 0.007 0.000 0.882 199 Q CB 2.143 30.881 28.738 -0.001 0.000 1.264 199 Q HN 0.075 nan 8.270 nan 0.000 0.446 200 V N 2.871 122.832 119.914 0.078 0.000 2.432 200 V HA 0.085 4.205 4.120 -0.000 0.000 0.271 200 V C 1.252 177.398 176.094 0.087 0.000 1.046 200 V CA 0.230 62.607 62.300 0.128 0.000 0.945 200 V CB 1.140 33.102 31.823 0.233 0.000 0.992 200 V HN 0.840 nan 8.190 nan 0.000 0.471 201 T N 4.671 119.267 114.554 0.070 0.000 2.939 201 T HA 0.232 4.582 4.350 -0.000 0.000 0.254 201 T C 0.304 175.032 174.700 0.047 0.000 1.041 201 T CA 0.769 62.894 62.100 0.042 0.000 1.142 201 T CB 0.025 68.905 68.868 0.020 0.000 0.874 201 T HN 0.414 nan 8.240 nan 0.000 0.452 202 L N 0.615 121.876 121.223 0.062 0.000 2.431 202 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 202 L C -2.078 174.859 176.870 0.111 0.000 0.978 202 L CA -1.048 53.821 54.840 0.048 0.000 0.822 202 L CB 2.210 44.257 42.059 -0.021 0.000 1.310 202 L HN 0.134 nan 8.230 nan 0.000 0.409 203 F N 3.833 123.753 119.950 -0.050 0.000 2.787 203 F HA 0.474 5.001 4.527 -0.000 0.000 0.340 203 F C -1.038 174.722 175.800 -0.068 0.000 1.232 203 F CA -0.104 57.858 58.000 -0.063 0.000 1.051 203 F CB 1.543 40.499 39.000 -0.075 0.000 1.330 203 F HN 0.470 nan 8.300 nan 0.000 0.522 204 Q N 5.157 124.870 119.800 -0.145 0.000 2.359 204 Q HA 0.650 4.990 4.340 -0.000 0.000 0.274 204 Q C -1.938 173.986 176.000 -0.127 0.000 1.074 204 Q CA -1.273 54.497 55.803 -0.055 0.000 0.810 204 Q CB 3.593 32.285 28.738 -0.078 0.000 1.342 204 Q HN 0.640 nan 8.270 nan 0.000 0.427 205 L N 2.207 123.414 121.223 -0.028 0.000 2.409 205 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 205 L C -1.645 175.208 176.870 -0.030 0.000 0.980 205 L CA -0.138 54.681 54.840 -0.035 0.000 0.826 205 L CB 1.677 43.749 42.059 0.021 0.000 1.268 205 L HN 0.749 nan 8.230 nan 0.000 0.407 206 N N 3.562 122.239 118.700 -0.038 0.000 2.370 206 N HA 0.952 5.692 4.740 -0.000 0.000 0.303 206 N C 0.113 175.609 175.510 -0.023 0.000 1.103 206 N CA -0.034 52.997 53.050 -0.032 0.000 0.848 206 N CB 2.156 40.619 38.487 -0.041 0.000 1.235 206 N HN 1.026 nan 8.380 nan 0.000 0.496 207 G N -0.127 108.662 108.800 -0.018 0.000 2.443 207 G HA2 0.127 4.086 3.960 -0.000 0.000 0.209 207 G HA3 0.127 4.086 3.960 -0.000 0.000 0.209 207 G C -1.058 173.841 174.900 -0.002 0.000 1.176 207 G CA -0.223 44.873 45.100 -0.008 0.000 1.074 207 G HN 1.234 nan 8.290 nan 0.000 0.577 208 S N -0.631 115.075 115.700 0.011 0.000 2.562 208 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 208 S C -0.747 173.871 174.600 0.030 0.000 1.160 208 S CA 0.027 58.235 58.200 0.013 0.000 0.933 208 S CB 0.912 64.119 63.200 0.012 0.000 1.100 208 S HN 0.893 nan 8.310 nan 0.000 0.468 209 M N 2.883 122.504 119.600 0.035 0.000 2.465 209 M HA 0.331 4.811 4.480 -0.000 0.000 0.284 209 M C -0.318 176.017 176.300 0.059 0.000 1.212 209 M CA -0.657 54.682 55.300 0.064 0.000 0.910 209 M CB 2.596 35.264 32.600 0.114 0.000 1.725 209 M HN 0.798 nan 8.290 nan 0.000 0.477 210 T N -1.502 113.096 114.554 0.073 0.000 2.899 210 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 210 T C -2.244 172.529 174.700 0.122 0.000 1.033 210 T CA -1.335 60.807 62.100 0.071 0.000 1.084 210 T CB 0.686 69.592 68.868 0.063 0.000 0.979 210 T HN 0.342 nan 8.240 nan 0.000 0.532 211 P HA -0.107 nan 4.420 nan 0.000 0.216 211 P C 1.070 178.531 177.300 0.269 0.000 1.153 211 P CA 1.074 64.290 63.100 0.193 0.000 0.858 211 P CB 0.012 31.779 31.700 0.111 0.000 0.789 212 D N -0.538 119.957 120.400 0.159 0.000 2.104 212 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 212 D C 1.923 178.297 176.300 0.123 0.000 0.994 212 D CA 1.184 55.258 54.000 0.123 0.000 0.830 212 D CB -0.582 40.265 40.800 0.079 0.000 0.959 212 D HN 0.310 nan 8.370 nan 0.000 0.452 213 E N -0.389 119.888 120.200 0.128 0.000 2.085 213 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 213 E C 1.958 178.651 176.600 0.155 0.000 0.994 213 E CA 0.579 57.049 56.400 0.117 0.000 0.801 213 E CB -0.248 29.515 29.700 0.105 0.000 0.743 213 E HN 0.307 nan 8.360 nan 0.000 0.453 214 F N 1.632 121.621 119.950 0.066 0.000 2.126 214 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 214 F C 2.197 178.089 175.800 0.153 0.000 1.096 214 F CA 1.501 59.551 58.000 0.085 0.000 1.255 214 F CB -0.043 38.993 39.000 0.061 0.000 0.997 214 F HN -0.231 nan 8.300 nan 0.000 0.479 215 R N -0.035 120.373 120.500 -0.152 0.000 2.092 215 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 215 R C 2.392 178.654 176.300 -0.064 0.000 1.119 215 R CA 1.736 57.721 56.100 -0.192 0.000 0.970 215 R CB -0.318 29.980 30.300 -0.002 0.000 0.864 215 R HN 0.479 nan 8.270 nan 0.000 0.440 216 Q N -0.472 119.324 119.800 -0.008 0.000 2.020 216 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 216 Q C 2.182 178.191 176.000 0.014 0.000 0.982 216 Q CA 1.673 57.480 55.803 0.006 0.000 0.838 216 Q CB -0.138 28.615 28.738 0.025 0.000 0.899 216 Q HN 0.353 nan 8.270 nan 0.000 0.423 217 A N 0.719 123.556 122.820 0.028 0.000 1.902 217 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 217 A C 1.886 179.522 177.584 0.087 0.000 1.181 217 A CA 1.152 53.215 52.037 0.043 0.000 0.623 217 A CB -0.815 18.213 19.000 0.047 0.000 0.818 217 A HN 0.418 nan 8.150 nan 0.000 0.443 218 F N 1.549 121.400 119.950 -0.166 0.000 2.091 218 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 218 F C 1.806 177.546 175.800 -0.099 0.000 1.103 218 F CA 1.870 59.776 58.000 -0.156 0.000 1.228 218 F CB -0.717 38.086 39.000 -0.329 0.000 0.984 218 F HN 0.286 nan 8.300 nan 0.000 0.477 219 D N 0.031 120.404 120.400 -0.044 0.000 2.117 219 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 219 D C 2.353 178.616 176.300 -0.062 0.000 0.987 219 D CA 1.077 55.000 54.000 -0.128 0.000 0.829 219 D CB -0.597 40.147 40.800 -0.094 0.000 0.961 219 D HN 0.288 nan 8.370 nan 0.000 0.460 220 L N 0.907 122.124 121.223 -0.009 0.000 2.056 220 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 220 L C 2.155 179.032 176.870 0.012 0.000 1.078 220 L CA 1.605 56.447 54.840 0.004 0.000 0.749 220 L CB -0.795 41.274 42.059 0.017 0.000 0.901 220 L HN -0.037 nan 8.230 nan 0.000 0.433 221 A N -1.189 121.654 122.820 0.038 0.000 1.908 221 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 221 A C 2.281 179.877 177.584 0.020 0.000 1.181 221 A CA 2.041 54.105 52.037 0.045 0.000 0.627 221 A CB -1.123 17.936 19.000 0.099 0.000 0.818 221 A HN 0.299 nan 8.150 nan 0.000 0.445 222 V N 0.303 120.207 119.914 -0.018 0.000 2.332 222 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 222 V C 2.474 178.543 176.094 -0.043 0.000 1.055 222 V CA 2.370 64.632 62.300 -0.063 0.000 1.038 222 V CB -0.655 31.074 31.823 -0.157 0.000 0.651 222 V HN 0.550 nan 8.190 nan 0.000 0.450 223 K N 0.103 120.483 120.400 -0.033 0.000 2.057 223 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 223 K C 2.282 178.883 176.600 0.001 0.000 1.049 223 K CA 1.462 57.740 56.287 -0.015 0.000 0.931 223 K CB -0.656 31.838 32.500 -0.009 0.000 0.714 223 K HN 0.559 nan 8.250 nan 0.000 0.440 224 G N 1.847 110.652 108.800 0.009 0.000 2.433 224 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 224 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 224 G C 1.562 176.471 174.900 0.014 0.000 1.186 224 G CA 0.666 45.778 45.100 0.020 0.000 0.779 224 G HN 0.126 nan 8.290 nan 0.000 0.543 225 I N 1.157 121.732 120.570 0.009 0.000 2.194 225 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 225 I C 2.514 178.649 176.117 0.029 0.000 1.093 225 I CA 0.984 62.290 61.300 0.010 0.000 1.355 225 I CB -0.171 37.822 38.000 -0.011 0.000 1.046 225 I HN 0.092 nan 8.210 nan 0.000 0.413 226 N N 0.734 119.443 118.700 0.014 0.000 2.166 226 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 226 N C 1.886 177.434 175.510 0.062 0.000 1.019 226 N CA 1.386 54.467 53.050 0.051 0.000 0.856 226 N CB -0.253 38.246 38.487 0.020 0.000 0.993 226 N HN 0.381 nan 8.380 nan 0.000 0.426 227 I N 0.899 121.468 120.570 -0.001 0.000 2.202 227 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 227 I C 1.974 178.005 176.117 -0.142 0.000 1.091 227 I CA 0.803 62.050 61.300 -0.089 0.000 1.368 227 I CB -0.161 37.772 38.000 -0.111 0.000 1.058 227 I HN 0.011 nan 8.210 nan 0.000 0.410 228 I N -0.336 120.199 120.570 -0.058 0.000 2.208 228 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 228 I C 2.597 178.754 176.117 0.067 0.000 1.097 228 I CA 1.512 62.811 61.300 -0.002 0.000 1.363 228 I CB -0.516 37.542 38.000 0.097 0.000 1.051 228 I HN 0.217 nan 8.210 nan 0.000 0.413 229 Y N 2.419 122.697 120.300 -0.037 0.000 2.165 229 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 229 Y C 2.409 178.285 175.900 -0.039 0.000 1.155 229 Y CA 1.617 59.705 58.100 -0.020 0.000 1.164 229 Y CB -0.493 37.955 38.460 -0.019 0.000 0.978 229 Y HN 0.215 nan 8.280 nan 0.000 0.513 230 N N 0.290 118.937 118.700 -0.088 0.000 2.223 230 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 230 N C 1.913 177.307 175.510 -0.193 0.000 1.016 230 N CA 1.600 54.540 53.050 -0.183 0.000 0.863 230 N CB -0.472 37.951 38.487 -0.107 0.000 0.983 230 N HN 0.422 nan 8.380 nan 0.000 0.429 231 L N 1.162 122.274 121.223 -0.185 0.000 2.109 231 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 231 L C 2.149 178.932 176.870 -0.146 0.000 1.086 231 L CA 0.911 55.639 54.840 -0.185 0.000 0.760 231 L CB -0.313 41.597 42.059 -0.248 0.000 0.910 231 L HN 0.124 nan 8.230 nan 0.000 0.437 232 E N -0.040 120.099 120.200 -0.102 0.000 2.077 232 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 232 E C 2.360 178.882 176.600 -0.129 0.000 0.989 232 E CA 0.866 57.231 56.400 -0.059 0.000 0.800 232 E CB -0.056 29.665 29.700 0.035 0.000 0.746 232 E HN 0.338 nan 8.360 nan 0.000 0.452 233 R N 0.669 121.022 120.500 -0.246 0.000 2.091 233 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 233 R C 2.334 178.551 176.300 -0.139 0.000 1.136 233 R CA 1.454 57.412 56.100 -0.237 0.000 0.959 233 R CB -0.216 29.883 30.300 -0.335 0.000 0.856 233 R HN 0.100 nan 8.270 nan 0.000 0.437 234 E N 0.659 120.782 120.200 -0.128 0.000 2.072 234 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 234 E C 1.729 178.289 176.600 -0.067 0.000 0.985 234 E CA 1.611 57.960 56.400 -0.086 0.000 0.801 234 E CB -0.213 29.438 29.700 -0.081 0.000 0.750 234 E HN 0.301 nan 8.360 nan 0.000 0.452 235 A N 0.174 122.945 122.820 -0.083 0.000 2.024 235 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 235 A C 2.108 179.672 177.584 -0.033 0.000 1.164 235 A CA 1.350 53.346 52.037 -0.068 0.000 0.643 235 A CB -0.613 18.329 19.000 -0.096 0.000 0.806 235 A HN 0.356 nan 8.150 nan 0.000 0.451 236 L N -0.622 120.579 121.223 -0.038 0.000 2.093 236 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 236 L C 2.288 179.150 176.870 -0.014 0.000 1.085 236 L CA 1.985 56.812 54.840 -0.022 0.000 0.755 236 L CB -0.422 41.618 42.059 -0.032 0.000 0.904 236 L HN 0.345 nan 8.230 nan 0.000 0.435 237 K N -1.297 119.090 120.400 -0.021 0.000 2.021 237 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 237 K C 1.986 178.587 176.600 0.002 0.000 1.047 237 K CA 1.466 57.746 56.287 -0.011 0.000 0.943 237 K CB -0.174 32.315 32.500 -0.017 0.000 0.725 237 K HN 0.379 nan 8.250 nan 0.000 0.439 238 S N -0.078 115.626 115.700 0.006 0.000 2.535 238 S HA 0.151 4.621 4.470 -0.000 0.000 0.214 238 S C 0.621 175.253 174.600 0.054 0.000 0.980 238 S CA 0.206 58.423 58.200 0.029 0.000 0.907 238 S CB 0.326 63.548 63.200 0.036 0.000 0.790 238 S HN 0.145 nan 8.310 nan 0.000 0.510 239 K N -1.310 119.116 120.400 0.043 0.000 3.606 239 K HA -0.194 4.126 4.320 -0.000 0.000 0.289 239 K C -0.613 176.064 176.600 0.129 0.000 1.221 239 K CA 1.692 58.017 56.287 0.064 0.000 1.028 239 K CB -1.861 30.674 32.500 0.059 0.000 1.299 239 K HN 0.727 nan 8.250 nan 0.000 0.454 240 Y N -0.831 119.451 120.300 -0.030 0.000 2.401 240 Y HA 0.554 5.104 4.550 -0.000 0.000 0.330 240 Y C -1.505 174.372 175.900 -0.038 0.000 1.071 240 Y CA -0.952 57.127 58.100 -0.035 0.000 1.049 240 Y CB 1.804 40.249 38.460 -0.024 0.000 1.239 240 Y HN -0.222 nan 8.280 nan 0.000 0.437 241 V N 5.972 125.518 119.914 -0.612 0.000 2.733 241 V HA 0.432 4.551 4.120 -0.000 0.000 0.306 241 V C -1.070 174.717 176.094 -0.511 0.000 1.084 241 V CA -0.797 61.258 62.300 -0.409 0.000 0.905 241 V CB 2.112 33.791 31.823 -0.240 0.000 1.010 241 V HN 0.782 nan 8.190 nan 0.000 0.424 242 E N 3.375 123.409 120.200 -0.275 0.000 2.212 242 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 242 E C -1.771 174.860 176.600 0.052 0.000 0.902 242 E CA -0.627 55.691 56.400 -0.136 0.000 0.779 242 E CB 2.929 32.589 29.700 -0.066 0.000 1.172 242 E HN 0.501 nan 8.360 nan 0.000 0.409 243 F N 1.605 121.488 119.950 -0.112 0.000 2.653 243 F HA 0.402 4.929 4.527 -0.000 0.000 0.327 243 F C -0.466 175.309 175.800 -0.042 0.000 1.195 243 F CA -0.569 57.390 58.000 -0.068 0.000 0.993 243 F CB 0.609 39.566 39.000 -0.071 0.000 1.259 243 F HN 0.388 nan 8.300 nan 0.000 0.478 244 K N 4.250 124.318 120.400 -0.553 0.000 2.237 244 K HA 0.317 4.637 4.320 -0.000 0.000 0.270 244 K C 0.152 176.353 176.600 -0.665 0.000 1.015 244 K CA -0.384 55.638 56.287 -0.442 0.000 0.949 244 K CB 0.210 32.530 32.500 -0.299 0.000 0.976 244 K HN 0.819 nan 8.250 nan 0.000 0.472 245 E N 1.212 121.234 120.200 -0.296 0.000 2.653 245 E HA -0.000 4.350 4.350 -0.000 0.000 0.264 245 E C 0.146 176.621 176.600 -0.208 0.000 0.949 245 E CA 1.344 57.645 56.400 -0.164 0.000 0.953 245 E CB 0.122 29.785 29.700 -0.062 0.000 0.925 245 E HN 0.724 nan 8.360 nan 0.000 0.475 246 E N 0.608 120.772 120.200 -0.059 0.000 2.409 246 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 246 E C -0.652 176.006 176.600 0.098 0.000 1.079 246 E CA -0.986 55.414 56.400 -0.001 0.000 0.840 246 E CB 0.355 30.021 29.700 -0.056 0.000 1.309 246 E HN 0.419 nan 8.360 nan 0.000 0.447 247 G N 1.010 109.850 108.800 0.066 0.000 2.380 247 G HA2 0.327 4.287 3.960 -0.000 0.000 0.242 247 G HA3 0.327 4.287 3.960 -0.000 0.000 0.242 247 G C 0.226 175.177 174.900 0.085 0.000 1.298 247 G CA -0.271 44.868 45.100 0.065 0.000 0.878 247 G HN 0.299 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.957 119.914 0.071 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.850 31.823 0.046 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556