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 2wbb_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.325 176.300 0.042 0.000 2.045 9 D CA 0.000 54.020 54.000 0.034 0.000 0.868 9 D CB 0.000 40.823 40.800 0.038 0.000 0.688 10 V N 1.326 121.264 119.914 0.041 0.000 2.928 10 V HA 0.141 4.260 4.120 -0.001 0.000 0.307 10 V C -0.159 175.983 176.094 0.078 0.000 1.105 10 V CA 0.733 63.063 62.300 0.050 0.000 1.223 10 V CB 0.532 32.382 31.823 0.044 0.000 0.930 10 V HN 0.538 nan 8.190 nan 0.000 0.499 11 N N 1.973 120.735 118.700 0.102 0.000 2.262 11 N HA 0.595 5.335 4.740 -0.001 0.000 0.295 11 N C -0.674 174.960 175.510 0.208 0.000 1.161 11 N CA 0.022 53.170 53.050 0.165 0.000 0.767 11 N CB 2.483 41.109 38.487 0.231 0.000 1.499 11 N HN 0.909 nan 8.380 nan 0.000 0.476 12 T N -1.206 113.485 114.554 0.228 0.000 2.948 12 T HA 0.337 4.687 4.350 -0.001 0.000 0.285 12 T C 1.324 176.183 174.700 0.265 0.000 1.019 12 T CA -0.640 61.603 62.100 0.238 0.000 1.013 12 T CB 1.084 70.036 68.868 0.140 0.000 1.117 12 T HN 0.268 nan 8.240 nan 0.000 0.533 13 L N 1.135 122.379 121.223 0.035 0.000 1.994 13 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 13 L C 2.568 179.340 176.870 -0.163 0.000 1.071 13 L CA 2.281 56.815 54.840 -0.511 0.000 0.745 13 L CB -1.530 40.031 42.059 -0.830 0.000 0.892 13 L HN 0.947 nan 8.230 nan 0.000 0.431 14 T N -0.181 114.335 114.554 -0.064 0.000 2.708 14 T HA -0.216 4.134 4.350 -0.001 0.000 0.266 14 T C 2.025 176.737 174.700 0.019 0.000 1.037 14 T CA 1.709 63.792 62.100 -0.030 0.000 1.146 14 T CB -0.310 68.552 68.868 -0.009 0.000 0.865 14 T HN 0.350 nan 8.240 nan 0.000 0.435 15 R N -0.161 120.378 120.500 0.066 0.000 2.075 15 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 15 R C 2.287 178.654 176.300 0.112 0.000 1.126 15 R CA 1.163 57.310 56.100 0.078 0.000 0.963 15 R CB -0.517 29.840 30.300 0.093 0.000 0.858 15 R HN 0.424 nan 8.270 nan 0.000 0.435 16 F N 1.040 121.025 119.950 0.058 0.000 2.091 16 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 16 F C 1.983 177.810 175.800 0.045 0.000 1.103 16 F CA 1.749 59.808 58.000 0.100 0.000 1.228 16 F CB -0.268 38.887 39.000 0.258 0.000 0.984 16 F HN -0.188 nan 8.300 nan 0.000 0.477 17 V N 0.645 120.614 119.914 0.092 0.000 2.358 17 V HA -0.350 3.769 4.120 -0.001 0.000 0.246 17 V C 2.409 178.450 176.094 -0.088 0.000 1.047 17 V CA 2.208 64.496 62.300 -0.021 0.000 1.035 17 V CB -0.624 31.196 31.823 -0.005 0.000 0.658 17 V HN 0.409 nan 8.190 nan 0.000 0.452 18 M N -0.284 119.282 119.600 -0.057 0.000 2.065 18 M HA -0.226 4.254 4.480 -0.001 0.000 0.259 18 M C 2.336 178.586 176.300 -0.082 0.000 1.069 18 M CA 2.255 57.523 55.300 -0.054 0.000 1.110 18 M CB -0.482 32.102 32.600 -0.028 0.000 1.328 18 M HN 0.312 nan 8.290 nan 0.000 0.405 19 E N 0.558 120.692 120.200 -0.110 0.000 2.153 19 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 19 E C 1.754 178.245 176.600 -0.183 0.000 0.988 19 E CA 1.329 57.651 56.400 -0.130 0.000 0.811 19 E CB -0.020 29.607 29.700 -0.121 0.000 0.746 19 E HN 0.339 nan 8.360 nan 0.000 0.466 20 E N -0.585 119.446 120.200 -0.283 0.000 2.107 20 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 20 E C 2.042 178.567 176.600 -0.126 0.000 0.982 20 E CA 1.040 57.288 56.400 -0.254 0.000 0.809 20 E CB -0.568 28.912 29.700 -0.367 0.000 0.756 20 E HN 0.417 nan 8.360 nan 0.000 0.459 21 G N 1.929 110.670 108.800 -0.098 0.000 2.402 21 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 21 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 21 G C 1.651 176.529 174.900 -0.037 0.000 1.162 21 G CA 0.257 45.328 45.100 -0.048 0.000 0.777 21 G HN 0.090 nan 8.290 nan 0.000 0.539 22 R N 0.872 121.345 120.500 -0.045 0.000 2.094 22 R HA -0.074 4.266 4.340 -0.001 0.000 0.239 22 R C 2.529 178.809 176.300 -0.033 0.000 1.137 22 R CA 1.387 57.467 56.100 -0.034 0.000 0.943 22 R CB -0.767 29.511 30.300 -0.036 0.000 0.850 22 R HN 0.367 nan 8.270 nan 0.000 0.433 23 K N 0.521 120.892 120.400 -0.047 0.000 2.034 23 K HA -0.155 4.164 4.320 -0.001 0.000 0.214 23 K C 2.087 178.672 176.600 -0.024 0.000 1.051 23 K CA 1.869 58.133 56.287 -0.039 0.000 0.931 23 K CB -0.310 32.157 32.500 -0.055 0.000 0.715 23 K HN 0.206 nan 8.250 nan 0.000 0.446 24 A N 0.818 123.624 122.820 -0.023 0.000 2.168 24 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 24 A C 0.516 178.101 177.584 0.002 0.000 1.152 24 A CA 0.764 52.797 52.037 -0.005 0.000 0.716 24 A CB -0.328 18.674 19.000 0.002 0.000 0.794 24 A HN 0.406 nan 8.150 nan 0.000 0.465 25 R N -1.816 118.682 120.500 -0.003 0.000 3.651 25 R HA -0.164 4.176 4.340 -0.001 0.000 0.292 25 R C 0.726 177.032 176.300 0.010 0.000 1.161 25 R CA 0.203 56.304 56.100 0.001 0.000 0.787 25 R CB -2.413 27.888 30.300 0.001 0.000 1.249 25 R HN 0.645 nan 8.270 nan 0.000 0.476 26 G N -0.508 108.302 108.800 0.017 0.000 2.588 26 G HA2 0.240 4.200 3.960 -0.001 0.000 0.281 26 G HA3 0.240 4.200 3.960 -0.001 0.000 0.281 26 G C 1.150 176.067 174.900 0.029 0.000 1.236 26 G CA 0.102 45.221 45.100 0.032 0.000 0.969 26 G HN 0.246 nan 8.290 nan 0.000 0.504 27 T N -3.835 110.743 114.554 0.041 0.000 3.088 27 T HA 0.316 4.665 4.350 -0.001 0.000 0.259 27 T C 1.744 176.465 174.700 0.034 0.000 1.122 27 T CA 1.125 63.244 62.100 0.032 0.000 1.095 27 T CB 0.104 68.991 68.868 0.031 0.000 0.930 27 T HN 2.085 nan 8.240 nan 0.000 0.508 28 G N 0.759 109.587 108.800 0.046 0.000 2.218 28 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 28 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 28 G C 0.695 175.631 174.900 0.061 0.000 0.994 28 G CA 0.324 45.445 45.100 0.036 0.000 0.637 28 G HN 0.493 nan 8.290 nan 0.000 0.505 29 E N -0.533 119.739 120.200 0.121 0.000 2.077 29 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 29 E C 2.496 179.199 176.600 0.172 0.000 0.989 29 E CA 1.394 57.912 56.400 0.196 0.000 0.800 29 E CB -0.078 29.799 29.700 0.295 0.000 0.746 29 E HN 0.432 nan 8.360 nan 0.000 0.452 30 L N 0.752 122.049 121.223 0.122 0.000 2.046 30 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 30 L C 2.248 179.032 176.870 -0.142 0.000 1.077 30 L CA 1.862 56.577 54.840 -0.207 0.000 0.747 30 L CB -0.718 41.198 42.059 -0.239 0.000 0.896 30 L HN 0.045 nan 8.230 nan 0.000 0.432 31 T N -0.754 113.763 114.554 -0.061 0.000 2.720 31 T HA -0.220 4.130 4.350 -0.001 0.000 0.268 31 T C 1.835 176.501 174.700 -0.057 0.000 1.037 31 T CA 1.667 63.732 62.100 -0.059 0.000 1.144 31 T CB -0.153 68.694 68.868 -0.034 0.000 0.864 31 T HN 0.468 nan 8.240 nan 0.000 0.444 32 Q N 0.035 119.821 119.800 -0.024 0.000 2.084 32 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 32 Q C 2.391 178.369 176.000 -0.037 0.000 0.978 32 Q CA 0.984 56.781 55.803 -0.011 0.000 0.844 32 Q CB -0.346 28.413 28.738 0.035 0.000 0.898 32 Q HN 0.345 nan 8.270 nan 0.000 0.426 33 L N 0.756 121.944 121.223 -0.058 0.000 2.046 33 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 33 L C 1.875 178.635 176.870 -0.184 0.000 1.077 33 L CA 1.670 56.443 54.840 -0.112 0.000 0.747 33 L CB -0.933 41.037 42.059 -0.148 0.000 0.896 33 L HN 0.195 nan 8.230 nan 0.000 0.432 34 L N -0.190 120.915 121.223 -0.197 0.000 2.056 34 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 34 L C 2.407 179.147 176.870 -0.218 0.000 1.078 34 L CA 1.572 56.267 54.840 -0.241 0.000 0.749 34 L CB -0.691 41.246 42.059 -0.203 0.000 0.901 34 L HN 0.422 nan 8.230 nan 0.000 0.433 35 N N -0.292 118.320 118.700 -0.146 0.000 2.120 35 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 35 N C 1.887 177.334 175.510 -0.104 0.000 1.024 35 N CA 1.672 54.657 53.050 -0.109 0.000 0.852 35 N CB 0.057 38.505 38.487 -0.065 0.000 1.003 35 N HN 0.091 nan 8.380 nan 0.000 0.424 36 S N 0.008 115.645 115.700 -0.106 0.000 2.356 36 S HA -0.102 4.368 4.470 -0.001 0.000 0.223 36 S C 1.733 176.241 174.600 -0.153 0.000 1.032 36 S CA 0.923 59.062 58.200 -0.100 0.000 1.005 36 S CB -0.526 62.626 63.200 -0.080 0.000 0.867 36 S HN 0.372 nan 8.310 nan 0.000 0.449 37 L N 1.887 122.970 121.223 -0.234 0.000 2.012 37 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 37 L C 2.597 179.307 176.870 -0.268 0.000 1.073 37 L CA 2.014 56.655 54.840 -0.332 0.000 0.748 37 L CB -1.071 40.667 42.059 -0.534 0.000 0.891 37 L HN 0.584 nan 8.230 nan 0.000 0.431 38 C N -1.383 117.773 119.300 -0.239 0.000 2.422 38 C HA -0.145 4.314 4.460 -0.001 0.000 0.279 38 C C 2.595 177.605 174.990 0.033 0.000 1.305 38 C CA 1.392 60.330 59.018 -0.134 0.000 1.757 38 C CB -1.390 26.243 27.740 -0.179 0.000 1.962 38 C HN 0.652 nan 8.230 nan 0.000 0.499 39 T N 1.426 115.970 114.554 -0.017 0.000 2.746 39 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 39 T C 2.296 176.992 174.700 -0.008 0.000 1.039 39 T CA 1.958 64.058 62.100 0.000 0.000 1.142 39 T CB -0.623 68.232 68.868 -0.023 0.000 0.866 39 T HN 0.778 nan 8.240 nan 0.000 0.444 40 A N 0.988 123.778 122.820 -0.050 0.000 1.902 40 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 40 A C 2.589 180.170 177.584 -0.004 0.000 1.181 40 A CA 1.356 53.358 52.037 -0.058 0.000 0.623 40 A CB -1.084 17.840 19.000 -0.127 0.000 0.818 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 V N 0.170 120.108 119.914 0.039 0.000 2.392 41 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 41 V C 2.444 178.678 176.094 0.235 0.000 1.059 41 V CA 2.416 64.829 62.300 0.189 0.000 1.051 41 V CB -0.625 31.318 31.823 0.200 0.000 0.658 41 V HN 0.569 nan 8.190 nan 0.000 0.455 42 K N -0.012 120.497 120.400 0.182 0.000 2.103 42 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 42 K C 2.276 178.879 176.600 0.005 0.000 1.052 42 K CA 1.254 57.593 56.287 0.088 0.000 0.945 42 K CB -0.312 32.209 32.500 0.035 0.000 0.722 42 K HN 0.472 nan 8.250 nan 0.000 0.443 43 A N 1.539 124.354 122.820 -0.007 0.000 1.898 43 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 43 A C 2.103 179.641 177.584 -0.077 0.000 1.181 43 A CA 1.081 53.093 52.037 -0.040 0.000 0.620 43 A CB -0.514 18.465 19.000 -0.036 0.000 0.819 43 A HN 0.136 nan 8.150 nan 0.000 0.442 44 I N -0.665 119.850 120.570 -0.090 0.000 2.163 44 I HA -0.246 3.923 4.170 -0.001 0.000 0.243 44 I C 2.844 178.722 176.117 -0.398 0.000 1.085 44 I CA 1.560 62.735 61.300 -0.208 0.000 1.347 44 I CB -0.348 37.543 38.000 -0.181 0.000 1.044 44 I HN 0.411 nan 8.210 nan 0.000 0.408 45 S N 0.015 115.496 115.700 -0.365 0.000 2.365 45 S HA -0.273 4.196 4.470 -0.001 0.000 0.225 45 S C 2.300 176.791 174.600 -0.181 0.000 1.039 45 S CA 2.209 60.213 58.200 -0.327 0.000 1.033 45 S CB -0.395 62.826 63.200 0.034 0.000 0.887 45 S HN 0.504 nan 8.310 nan 0.000 0.447 46 S N 0.740 116.371 115.700 -0.115 0.000 2.359 46 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 46 S C 2.109 176.661 174.600 -0.080 0.000 1.035 46 S CA 1.620 59.773 58.200 -0.078 0.000 1.018 46 S CB -0.889 62.275 63.200 -0.060 0.000 0.876 46 S HN 0.710 nan 8.310 nan 0.000 0.448 47 A N 0.724 123.486 122.820 -0.098 0.000 1.902 47 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 47 A C 2.379 179.911 177.584 -0.087 0.000 1.181 47 A CA 1.801 53.790 52.037 -0.079 0.000 0.623 47 A CB -1.065 17.887 19.000 -0.080 0.000 0.818 47 A HN 0.477 nan 8.150 nan 0.000 0.443 48 V N -0.316 119.506 119.914 -0.153 0.000 2.407 48 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 48 V C 2.417 178.468 176.094 -0.071 0.000 1.055 48 V CA 2.128 64.345 62.300 -0.139 0.000 1.049 48 V CB -0.742 30.915 31.823 -0.278 0.000 0.662 48 V HN 0.453 nan 8.190 nan 0.000 0.455 49 R N 0.138 120.597 120.500 -0.067 0.000 2.323 49 R HA 0.079 4.418 4.340 -0.001 0.000 0.198 49 R C 0.703 176.990 176.300 -0.022 0.000 0.988 49 R CA 0.083 56.165 56.100 -0.030 0.000 1.041 49 R CB -0.221 30.064 30.300 -0.024 0.000 0.926 49 R HN 0.259 nan 8.270 nan 0.000 0.476 50 K N -1.922 118.465 120.400 -0.022 0.000 3.291 50 K HA -0.171 4.149 4.320 -0.001 0.000 0.290 50 K C -0.508 176.095 176.600 0.006 0.000 1.235 50 K CA 0.927 57.212 56.287 -0.003 0.000 0.848 50 K CB -2.594 29.903 32.500 -0.004 0.000 1.295 50 K HN 0.337 nan 8.250 nan 0.000 0.497 51 A N 0.404 123.222 122.820 -0.004 0.000 2.545 51 A HA 0.414 4.733 4.320 -0.001 0.000 0.253 51 A C 1.593 179.192 177.584 0.026 0.000 1.074 51 A CA 1.450 53.490 52.037 0.006 0.000 0.760 51 A CB -0.182 18.811 19.000 -0.012 0.000 1.005 51 A HN 1.257 nan 8.150 nan 0.000 0.506 52 G N 1.922 110.762 108.800 0.065 0.000 2.157 52 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 52 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 52 G C 0.789 175.785 174.900 0.159 0.000 0.979 52 G CA 0.546 45.719 45.100 0.121 0.000 0.650 52 G HN 1.225 nan 8.290 nan 0.000 0.529 53 I N 1.468 122.107 120.570 0.115 0.000 2.361 53 I HA 0.149 4.318 4.170 -0.001 0.000 0.251 53 I C 2.834 179.070 176.117 0.200 0.000 1.133 53 I CA 2.381 63.769 61.300 0.147 0.000 1.413 53 I CB -0.540 37.506 38.000 0.077 0.000 1.073 53 I HN 0.547 nan 8.210 nan 0.000 0.424 54 A N -0.291 122.601 122.820 0.120 0.000 1.917 54 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 54 A C 2.285 179.899 177.584 0.051 0.000 1.182 54 A CA 2.078 54.152 52.037 0.061 0.000 0.633 54 A CB -1.181 17.804 19.000 -0.025 0.000 0.819 54 A HN 0.634 nan 8.150 nan 0.000 0.448 55 H N -1.232 117.882 119.070 0.075 0.000 2.457 55 H HA 0.021 4.577 4.556 -0.001 0.000 0.294 55 H C 1.927 177.285 175.328 0.050 0.000 1.064 55 H CA 1.374 57.453 56.048 0.051 0.000 1.330 55 H CB -0.064 29.715 29.762 0.028 0.000 1.395 55 H HN 0.419 nan 8.280 nan 0.000 0.541 56 L N -0.021 121.316 121.223 0.191 0.000 2.395 56 L HA -0.130 4.209 4.340 -0.001 0.000 0.218 56 L C 0.915 177.753 176.870 -0.055 0.000 1.130 56 L CA 0.650 55.538 54.840 0.079 0.000 0.826 56 L CB 0.058 42.181 42.059 0.107 0.000 0.941 56 L HN 0.184 nan 8.230 nan 0.000 0.451 57 Y N -1.119 119.185 120.300 0.007 0.000 2.555 57 Y HA 0.320 4.870 4.550 -0.000 0.000 0.259 57 Y C 1.418 177.306 175.900 -0.021 0.000 1.179 57 Y CA 0.261 58.356 58.100 -0.007 0.000 1.230 57 Y CB 0.879 39.333 38.460 -0.010 0.000 1.146 57 Y HN 0.115 nan 8.280 nan 0.000 0.526 58 G N 0.104 108.935 108.800 0.051 0.000 2.148 58 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.203 58 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.203 58 G C 1.135 176.023 174.900 -0.019 0.000 0.993 58 G CA 0.265 45.370 45.100 0.009 0.000 0.661 58 G HN 0.454 nan 8.290 nan 0.000 0.518 59 I N 0.429 120.962 120.570 -0.062 0.000 2.315 59 I HA -0.043 4.126 4.170 -0.001 0.000 0.251 59 I C 2.338 178.381 176.117 -0.124 0.000 1.125 59 I CA 2.333 63.553 61.300 -0.132 0.000 1.392 59 I CB 0.047 37.883 38.000 -0.273 0.000 1.065 59 I HN 0.442 nan 8.210 nan 0.000 0.424 60 A N 0.149 122.909 122.820 -0.100 0.000 2.465 60 A HA 0.544 4.864 4.320 -0.001 0.000 0.255 60 A C 0.730 178.314 177.584 -0.001 0.000 1.274 60 A CA 0.420 52.440 52.037 -0.029 0.000 0.920 60 A CB -0.297 18.727 19.000 0.039 0.000 1.033 60 A HN 0.611 nan 8.150 nan 0.000 0.516 73 L N 2.632 123.861 121.223 0.009 0.000 2.083 73 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 73 L C 1.307 178.182 176.870 0.008 0.000 1.083 73 L CA 2.815 57.656 54.840 0.003 0.000 0.752 73 L CB -0.600 41.460 42.059 0.001 0.000 0.899 73 L HN 0.494 nan 8.230 nan 0.000 0.433 74 D N -1.806 118.606 120.400 0.020 0.000 2.183 74 D HA -0.132 4.507 4.640 -0.001 0.000 0.203 74 D C 2.010 178.330 176.300 0.032 0.000 0.969 74 D CA 1.267 55.286 54.000 0.032 0.000 0.842 74 D CB -0.819 40.001 40.800 0.034 0.000 0.957 74 D HN 0.240 nan 8.370 nan 0.000 0.484 75 V N 0.614 120.540 119.914 0.021 0.000 2.270 75 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 75 V C 2.600 178.706 176.094 0.020 0.000 1.043 75 V CA 1.266 63.577 62.300 0.019 0.000 1.014 75 V CB -0.712 31.118 31.823 0.011 0.000 0.645 75 V HN 0.157 nan 8.190 nan 0.000 0.447 76 L N 0.437 121.666 121.223 0.009 0.000 1.990 76 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 76 L C 2.540 179.412 176.870 0.003 0.000 1.072 76 L CA 2.428 57.269 54.840 0.001 0.000 0.755 76 L CB -0.871 41.182 42.059 -0.010 0.000 0.889 76 L HN 0.307 nan 8.230 nan 0.000 0.432 77 S N -0.386 115.319 115.700 0.009 0.000 2.370 77 S HA -0.220 4.250 4.470 -0.001 0.000 0.226 77 S C 1.801 176.430 174.600 0.049 0.000 1.033 77 S CA 1.505 59.716 58.200 0.017 0.000 1.011 77 S CB -0.649 62.573 63.200 0.036 0.000 0.852 77 S HN 0.626 nan 8.310 nan 0.000 0.457 78 N N 1.539 120.291 118.700 0.087 0.000 2.084 78 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 78 N C 1.164 176.736 175.510 0.103 0.000 1.030 78 N CA 1.658 54.801 53.050 0.155 0.000 0.849 78 N CB -0.387 38.177 38.487 0.129 0.000 1.012 78 N HN 0.166 nan 8.380 nan 0.000 0.423 79 D N 0.124 120.555 120.400 0.052 0.000 2.133 79 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 79 D C 2.052 178.351 176.300 -0.002 0.000 0.997 79 D CA 0.731 54.747 54.000 0.026 0.000 0.840 79 D CB -0.401 40.406 40.800 0.011 0.000 0.947 79 D HN 0.325 nan 8.370 nan 0.000 0.452 80 L N 0.182 121.396 121.223 -0.016 0.000 2.012 80 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 80 L C 2.536 179.353 176.870 -0.090 0.000 1.073 80 L CA 0.810 55.623 54.840 -0.046 0.000 0.748 80 L CB -0.315 41.717 42.059 -0.046 0.000 0.891 80 L HN -0.029 nan 8.230 nan 0.000 0.431 81 V N -1.086 118.746 119.914 -0.136 0.000 2.379 81 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 81 V C 2.536 178.468 176.094 -0.271 0.000 1.044 81 V CA 1.258 63.364 62.300 -0.324 0.000 1.036 81 V CB -0.387 31.023 31.823 -0.687 0.000 0.664 81 V HN 0.329 nan 8.190 nan 0.000 0.453 82 M N 0.500 120.053 119.600 -0.079 0.000 2.065 82 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 82 M C 2.151 178.436 176.300 -0.025 0.000 1.069 82 M CA 2.188 57.506 55.300 0.031 0.000 1.110 82 M CB -1.678 30.988 32.600 0.110 0.000 1.328 82 M HN 0.500 nan 8.290 nan 0.000 0.405 83 N N -0.150 118.531 118.700 -0.033 0.000 2.142 83 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 83 N C 1.564 177.041 175.510 -0.054 0.000 1.023 83 N CA 1.229 54.257 53.050 -0.037 0.000 0.852 83 N CB 0.067 38.538 38.487 -0.028 0.000 0.998 83 N HN 0.053 nan 8.380 nan 0.000 0.424 84 M N 0.151 119.707 119.600 -0.073 0.000 2.159 84 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 84 M C 1.854 178.105 176.300 -0.083 0.000 1.063 84 M CA 1.112 56.366 55.300 -0.078 0.000 1.110 84 M CB -1.005 31.534 32.600 -0.102 0.000 1.374 84 M HN 0.277 nan 8.290 nan 0.000 0.411 85 L N -0.862 120.296 121.223 -0.108 0.000 2.095 85 L HA -0.179 4.160 4.340 -0.001 0.000 0.204 85 L C 2.386 179.220 176.870 -0.060 0.000 1.080 85 L CA 0.902 55.688 54.840 -0.090 0.000 0.759 85 L CB -0.528 41.464 42.059 -0.112 0.000 0.914 85 L HN 0.242 nan 8.230 nan 0.000 0.439 86 K N 0.323 120.684 120.400 -0.066 0.000 2.044 86 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 86 K C 2.081 178.566 176.600 -0.192 0.000 1.049 86 K CA 1.982 58.205 56.287 -0.107 0.000 0.927 86 K CB -0.281 32.165 32.500 -0.090 0.000 0.713 86 K HN 0.336 nan 8.250 nan 0.000 0.443 87 S N 0.209 115.833 115.700 -0.127 0.000 2.603 87 S HA -0.032 4.438 4.470 -0.001 0.000 0.220 87 S C 1.724 176.373 174.600 0.081 0.000 0.967 87 S CA 0.738 58.882 58.200 -0.094 0.000 0.920 87 S CB -0.040 63.158 63.200 -0.005 0.000 0.773 87 S HN 0.276 nan 8.310 nan 0.000 0.529 88 S N 0.632 116.361 115.700 0.049 0.000 2.489 88 S HA 0.087 4.557 4.470 -0.001 0.000 0.228 88 S C 0.767 175.547 174.600 0.299 0.000 0.995 88 S CA 0.185 58.467 58.200 0.135 0.000 0.934 88 S CB -1.177 62.048 63.200 0.043 0.000 0.771 88 S HN 0.509 nan 8.310 nan 0.000 0.522 89 F N -0.238 119.719 119.950 0.011 0.000 2.973 89 F HA -0.304 4.223 4.527 -0.001 0.000 0.299 89 F C 1.458 177.283 175.800 0.041 0.000 0.737 89 F CA 0.381 58.393 58.000 0.021 0.000 1.151 89 F CB -1.711 37.297 39.000 0.013 0.000 1.440 89 F HN 0.426 nan 8.300 nan 0.000 0.367 90 A N -0.749 122.179 122.820 0.180 0.000 2.348 90 A HA 0.469 4.789 4.320 -0.001 0.000 0.224 90 A C 1.023 178.734 177.584 0.211 0.000 1.227 90 A CA 0.889 53.051 52.037 0.208 0.000 0.885 90 A CB -0.020 19.111 19.000 0.219 0.000 0.933 90 A HN 0.409 nan 8.150 nan 0.000 0.506 91 T N -4.452 110.173 114.554 0.118 0.000 2.916 91 T HA 0.452 4.801 4.350 -0.001 0.000 0.292 91 T C 0.566 175.299 174.700 0.055 0.000 1.055 91 T CA -0.032 62.135 62.100 0.111 0.000 1.009 91 T CB 1.415 70.340 68.868 0.094 0.000 1.118 91 T HN 0.609 nan 8.240 nan 0.000 0.497 92 C N 0.470 119.807 119.300 0.060 0.000 2.878 92 C HA 0.651 5.111 4.460 -0.001 0.000 0.490 92 C C 0.108 175.120 174.990 0.035 0.000 1.339 92 C CA -0.329 58.707 59.018 0.030 0.000 2.353 92 C CB -0.559 27.191 27.740 0.016 0.000 3.174 92 C HN 0.668 nan 8.230 nan 0.000 0.569 93 V N 2.546 122.497 119.914 0.061 0.000 2.531 93 V HA 0.578 4.697 4.120 -0.001 0.000 0.301 93 V C -0.900 175.251 176.094 0.096 0.000 1.034 93 V CA -0.142 62.194 62.300 0.060 0.000 0.865 93 V CB 1.715 33.564 31.823 0.043 0.000 0.995 93 V HN 0.406 nan 8.190 nan 0.000 0.424 94 L N 5.202 126.479 121.223 0.091 0.000 2.356 94 L HA 0.702 5.041 4.340 -0.001 0.000 0.277 94 L C -0.818 176.064 176.870 0.021 0.000 0.996 94 L CA -0.787 54.134 54.840 0.135 0.000 0.822 94 L CB 2.139 44.335 42.059 0.229 0.000 1.256 94 L HN 0.329 nan 8.230 nan 0.000 0.413 95 V N 1.943 121.823 119.914 -0.057 0.000 2.409 95 V HA 0.502 4.621 4.120 -0.001 0.000 0.291 95 V C -0.152 175.568 176.094 -0.623 0.000 1.020 95 V CA -0.241 61.941 62.300 -0.197 0.000 0.848 95 V CB 1.866 33.650 31.823 -0.065 0.000 0.990 95 V HN 0.802 nan 8.190 nan 0.000 0.430 96 S N 2.659 117.957 115.700 -0.669 0.000 2.526 96 S HA 0.341 4.811 4.470 -0.001 0.000 0.293 96 S C 0.832 175.025 174.600 -0.678 0.000 1.092 96 S CA -0.503 57.082 58.200 -1.025 0.000 0.980 96 S CB 1.852 64.529 63.200 -0.871 0.000 1.048 96 S HN 0.836 nan 8.310 nan 0.000 0.483 97 E N 2.224 121.839 120.200 -0.974 0.000 2.147 97 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 97 E C 0.949 177.390 176.600 -0.266 0.000 1.005 97 E CA 1.568 57.651 56.400 -0.527 0.000 0.810 97 E CB 0.069 29.586 29.700 -0.305 0.000 0.736 97 E HN 0.692 nan 8.360 nan 0.000 0.460 98 E N 0.689 120.751 120.200 -0.231 0.000 2.208 98 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 98 E C 0.028 176.555 176.600 -0.122 0.000 0.988 98 E CA 0.475 56.797 56.400 -0.130 0.000 0.828 98 E CB 0.021 29.684 29.700 -0.062 0.000 0.763 98 E HN 0.285 nan 8.360 nan 0.000 0.478 99 D N 0.403 120.727 120.400 -0.127 0.000 2.217 99 D HA 0.069 4.708 4.640 -0.001 0.000 0.243 99 D C 0.884 177.169 176.300 -0.025 0.000 1.054 99 D CA -0.209 53.753 54.000 -0.063 0.000 0.838 99 D CB 2.133 42.913 40.800 -0.033 0.000 1.162 99 D HN -0.129 nan 8.370 nan 0.000 0.472 100 K N 1.548 121.896 120.400 -0.086 0.000 2.002 100 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 100 K C 0.536 177.038 176.600 -0.162 0.000 1.048 100 K CA 1.170 57.340 56.287 -0.196 0.000 0.930 100 K CB 0.254 32.557 32.500 -0.328 0.000 0.714 100 K HN 0.470 nan 8.250 nan 0.000 0.438 101 H N -1.036 118.100 119.070 0.109 0.000 2.595 101 H HA 0.386 4.942 4.556 -0.001 0.000 0.346 101 H C -0.614 174.733 175.328 0.031 0.000 1.181 101 H CA -0.504 55.585 56.048 0.068 0.000 1.242 101 H CB 1.446 31.227 29.762 0.032 0.000 1.652 101 H HN 0.289 nan 8.280 nan 0.000 0.548 102 A N 1.801 124.699 122.820 0.130 0.000 2.483 102 A HA 0.192 4.512 4.320 -0.001 0.000 0.238 102 A C 0.162 177.780 177.584 0.057 0.000 1.070 102 A CA -0.219 51.846 52.037 0.047 0.000 0.770 102 A CB -0.187 18.825 19.000 0.020 0.000 1.008 102 A HN 0.407 nan 8.150 nan 0.000 0.497 103 I N 3.207 123.800 120.570 0.039 0.000 2.315 103 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 103 I C -0.240 175.897 176.117 0.033 0.000 1.006 103 I CA -0.600 60.725 61.300 0.041 0.000 1.265 103 I CB 0.888 38.919 38.000 0.052 0.000 1.387 103 I HN 0.308 nan 8.210 nan 0.000 0.475 104 I N 7.517 128.099 120.570 0.020 0.000 2.307 104 I HA 0.220 4.389 4.170 -0.001 0.000 0.289 104 I C 0.395 176.512 176.117 0.000 0.000 1.021 104 I CA -0.749 60.556 61.300 0.009 0.000 1.224 104 I CB 1.123 39.123 38.000 -0.000 0.000 1.376 104 I HN 0.081 nan 8.210 nan 0.000 0.470 105 V N 6.707 126.619 119.914 -0.003 0.000 2.673 105 V HA -0.028 4.092 4.120 -0.001 0.000 0.303 105 V C 1.024 177.096 176.094 -0.038 0.000 1.046 105 V CA -0.610 61.674 62.300 -0.027 0.000 1.126 105 V CB 0.170 31.971 31.823 -0.037 0.000 0.934 105 V HN 0.876 nan 8.190 nan 0.000 0.487 106 E N 6.214 126.382 120.200 -0.054 0.000 2.481 106 E HA -0.026 4.323 4.350 -0.001 0.000 0.263 106 E C -1.943 174.628 176.600 -0.049 0.000 0.992 106 E CA -1.005 55.365 56.400 -0.049 0.000 0.938 106 E CB 0.216 29.884 29.700 -0.054 0.000 0.933 106 E HN 0.386 nan 8.360 nan 0.000 0.453 107 P HA -0.250 nan 4.420 nan 0.000 0.217 107 P C 0.610 177.909 177.300 -0.002 0.000 1.158 107 P CA 1.836 64.930 63.100 -0.011 0.000 0.887 107 P CB 0.097 31.796 31.700 -0.002 0.000 0.792 108 E N -0.505 119.694 120.200 -0.003 0.000 2.153 108 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 108 E C 1.438 178.040 176.600 0.003 0.000 0.988 108 E CA 0.997 57.420 56.400 0.039 0.000 0.811 108 E CB -0.322 29.407 29.700 0.048 0.000 0.746 108 E HN 0.384 nan 8.360 nan 0.000 0.466 109 K N 0.413 120.701 120.400 -0.186 0.000 2.358 109 K HA 0.158 4.477 4.320 -0.001 0.000 0.197 109 K C 0.091 176.562 176.600 -0.215 0.000 1.025 109 K CA -0.210 55.780 56.287 -0.495 0.000 1.104 109 K CB 0.513 32.623 32.500 -0.650 0.000 0.855 109 K HN -0.072 nan 8.250 nan 0.000 0.531 110 R N 1.165 121.626 120.500 -0.065 0.000 2.489 110 R HA 0.106 4.446 4.340 -0.001 0.000 0.287 110 R C 0.494 176.817 176.300 0.038 0.000 1.053 110 R CA 0.041 56.134 56.100 -0.013 0.000 1.036 110 R CB 0.763 31.061 30.300 -0.003 0.000 0.966 110 R HN 0.163 nan 8.270 nan 0.000 0.432 111 G N 0.805 109.630 108.800 0.041 0.000 3.211 111 G HA2 0.190 4.150 3.960 -0.001 0.000 0.262 111 G HA3 0.190 4.150 3.960 -0.001 0.000 0.262 111 G C -0.130 174.764 174.900 -0.010 0.000 1.352 111 G CA -0.621 44.511 45.100 0.054 0.000 1.004 111 G HN 0.609 nan 8.290 nan 0.000 0.559 112 K N -1.247 119.088 120.400 -0.109 0.000 2.404 112 K HA 0.220 4.540 4.320 -0.001 0.000 0.194 112 K C -0.778 175.600 176.600 -0.371 0.000 1.023 112 K CA 0.024 56.144 56.287 -0.280 0.000 1.094 112 K CB 0.036 32.296 32.500 -0.400 0.000 0.841 112 K HN 0.334 nan 8.250 nan 0.000 0.523 113 Y N 0.650 120.980 120.300 0.049 0.000 2.387 113 Y HA 0.381 4.931 4.550 -0.001 0.000 0.330 113 Y C -0.093 175.855 175.900 0.081 0.000 1.133 113 Y CA -1.195 56.944 58.100 0.066 0.000 1.152 113 Y CB 1.892 40.384 38.460 0.053 0.000 1.215 113 Y HN -0.312 nan 8.280 nan 0.000 0.466 114 V N 3.654 123.750 119.914 0.304 0.000 2.417 114 V HA 0.512 4.632 4.120 -0.001 0.000 0.291 114 V C -0.717 175.553 176.094 0.294 0.000 1.024 114 V CA -0.888 61.559 62.300 0.245 0.000 0.861 114 V CB 1.420 33.369 31.823 0.210 0.000 0.985 114 V HN 0.524 nan 8.190 nan 0.000 0.436 115 V N 3.295 123.365 119.914 0.259 0.000 2.448 115 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 115 V C -0.262 176.040 176.094 0.346 0.000 1.025 115 V CA -0.525 61.955 62.300 0.300 0.000 0.859 115 V CB 1.632 33.609 31.823 0.255 0.000 0.988 115 V HN 0.948 nan 8.190 nan 0.000 0.431 116 C N 6.196 125.710 119.300 0.357 0.000 2.322 116 C HA 0.892 5.351 4.460 -0.001 0.000 0.324 116 C C -0.267 174.948 174.990 0.376 0.000 1.284 116 C CA -0.804 58.387 59.018 0.289 0.000 1.606 116 C CB -0.394 27.554 27.740 0.347 0.000 2.251 116 C HN 0.874 nan 8.230 nan 0.000 0.502 117 F N 0.301 120.309 119.950 0.097 0.000 2.645 117 F HA 0.694 5.220 4.527 -0.001 0.000 0.310 117 F C -1.064 174.660 175.800 -0.127 0.000 1.102 117 F CA -1.005 57.047 58.000 0.086 0.000 0.952 117 F CB 1.122 40.185 39.000 0.105 0.000 1.326 117 F HN 0.316 nan 8.300 nan 0.000 0.456 118 D N 3.470 124.001 120.400 0.218 0.000 2.441 118 D HA 0.394 5.033 4.640 -0.001 0.000 0.231 118 D C -1.926 174.546 176.300 0.286 0.000 1.073 118 D CA -2.629 51.440 54.000 0.115 0.000 0.850 118 D CB 2.174 43.100 40.800 0.209 0.000 1.062 118 D HN 0.272 nan 8.370 nan 0.000 0.524 119 P HA -0.035 nan 4.420 nan 0.000 0.217 119 P C 0.399 177.832 177.300 0.221 0.000 1.151 119 P CA 0.321 63.605 63.100 0.305 0.000 0.828 119 P CB 0.806 32.681 31.700 0.292 0.000 0.788 120 L N 0.199 121.527 121.223 0.174 0.000 2.481 120 L HA 0.399 4.738 4.340 -0.001 0.000 0.255 120 L C -1.030 175.921 176.870 0.137 0.000 1.192 120 L CA -0.924 54.015 54.840 0.165 0.000 0.924 120 L CB 0.511 42.637 42.059 0.111 0.000 1.179 120 L HN -0.302 nan 8.230 nan 0.000 0.491 121 D N 2.323 122.810 120.400 0.145 0.000 2.390 121 D HA 0.486 5.125 4.640 -0.001 0.000 0.249 121 D C 1.265 177.616 176.300 0.085 0.000 1.144 121 D CA 1.549 55.613 54.000 0.107 0.000 0.880 121 D CB 0.857 41.708 40.800 0.085 0.000 1.182 121 D HN 0.783 nan 8.370 nan 0.000 0.451 122 G N 2.386 111.231 108.800 0.075 0.000 2.141 122 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.242 122 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.242 122 G C 1.180 176.120 174.900 0.066 0.000 0.982 122 G CA 0.814 45.953 45.100 0.064 0.000 0.662 122 G HN 0.730 nan 8.290 nan 0.000 0.527 123 S N 0.439 116.182 115.700 0.071 0.000 2.428 123 S HA -0.043 4.427 4.470 -0.001 0.000 0.230 123 S C 2.581 177.214 174.600 0.053 0.000 1.014 123 S CA 1.719 59.956 58.200 0.063 0.000 0.957 123 S CB -0.422 62.815 63.200 0.061 0.000 0.784 123 S HN 1.832 nan 8.310 nan 0.000 0.499 124 S N 1.893 117.626 115.700 0.055 0.000 2.493 124 S HA -0.061 4.408 4.470 -0.001 0.000 0.243 124 S C 0.729 175.360 174.600 0.053 0.000 0.991 124 S CA 1.157 59.388 58.200 0.052 0.000 0.957 124 S CB -0.832 62.402 63.200 0.057 0.000 0.756 124 S HN 0.758 nan 8.310 nan 0.000 0.521 125 N N -0.029 118.703 118.700 0.054 0.000 2.351 125 N HA 0.426 5.166 4.740 -0.001 0.000 0.254 125 N C 0.638 176.174 175.510 0.044 0.000 1.241 125 N CA -0.107 52.973 53.050 0.050 0.000 0.883 125 N CB 0.358 38.878 38.487 0.055 0.000 1.202 125 N HN 0.317 nan 8.380 nan 0.000 0.512 126 I N 0.229 120.825 120.570 0.044 0.000 2.756 126 I HA -0.183 3.987 4.170 -0.001 0.000 0.262 126 I C 0.566 176.704 176.117 0.035 0.000 1.225 126 I CA 1.306 62.631 61.300 0.041 0.000 1.472 126 I CB 0.236 38.260 38.000 0.041 0.000 1.094 126 I HN 0.131 nan 8.210 nan 0.000 0.454 127 D N -0.191 120.230 120.400 0.035 0.000 2.264 127 D HA -0.175 4.464 4.640 -0.001 0.000 0.208 127 D C 1.945 178.261 176.300 0.028 0.000 0.966 127 D CA 1.282 55.302 54.000 0.033 0.000 0.864 127 D CB -0.109 40.711 40.800 0.034 0.000 0.933 127 D HN 0.574 nan 8.370 nan 0.000 0.499 128 C N -0.572 118.745 119.300 0.029 0.000 2.693 128 C HA 0.419 4.878 4.460 -0.001 0.000 0.286 128 C C 1.087 176.090 174.990 0.023 0.000 1.277 128 C CA -0.717 58.316 59.018 0.025 0.000 1.705 128 C CB -1.447 26.309 27.740 0.027 0.000 1.879 128 C HN 0.364 nan 8.230 nan 0.000 0.607 129 L N -0.555 120.682 121.223 0.025 0.000 3.843 129 L HA -0.164 4.176 4.340 -0.001 0.000 0.411 129 L C 0.695 177.583 176.870 0.028 0.000 1.205 129 L CA 0.256 55.111 54.840 0.025 0.000 0.945 129 L CB -2.235 39.834 42.059 0.018 0.000 1.929 129 L HN 0.516 nan 8.230 nan 0.000 0.934 130 V N 1.033 120.965 119.914 0.029 0.000 2.788 130 V HA 0.047 4.166 4.120 -0.001 0.000 0.307 130 V C 1.358 177.474 176.094 0.036 0.000 1.069 130 V CA 0.681 62.997 62.300 0.025 0.000 1.173 130 V CB 1.523 33.358 31.823 0.020 0.000 0.925 130 V HN 0.420 nan 8.190 nan 0.000 0.492 131 S N 5.029 120.747 115.700 0.029 0.000 2.599 131 S HA 0.209 4.678 4.470 -0.001 0.000 0.303 131 S C -0.122 174.510 174.600 0.053 0.000 1.267 131 S CA 0.281 58.506 58.200 0.041 0.000 1.055 131 S CB 0.385 63.588 63.200 0.006 0.000 0.790 131 S HN 1.125 nan 8.310 nan 0.000 0.500 132 V N 0.204 120.187 119.914 0.114 0.000 3.164 132 V HA 1.114 5.233 4.120 -0.001 0.000 0.313 132 V C 0.305 176.499 176.094 0.167 0.000 1.188 132 V CA -0.446 61.941 62.300 0.145 0.000 1.058 132 V CB 1.679 33.614 31.823 0.186 0.000 1.110 132 V HN 1.026 nan 8.190 nan 0.000 0.453 133 G N -0.923 107.983 108.800 0.176 0.000 2.576 133 G HA2 0.594 4.553 3.960 -0.001 0.000 0.290 133 G HA3 0.594 4.553 3.960 -0.001 0.000 0.290 133 G C -1.296 173.714 174.900 0.183 0.000 1.442 133 G CA -0.315 44.798 45.100 0.022 0.000 0.792 133 G HN 0.861 nan 8.290 nan 0.000 0.491 134 T N 0.973 115.615 114.554 0.145 0.000 2.779 134 T HA 0.618 4.967 4.350 -0.001 0.000 0.280 134 T C -0.064 174.794 174.700 0.263 0.000 0.987 134 T CA -0.094 62.160 62.100 0.256 0.000 0.966 134 T CB 0.885 69.938 68.868 0.308 0.000 0.933 134 T HN 0.423 nan 8.240 nan 0.000 0.442 135 I N 4.306 125.039 120.570 0.271 0.000 2.441 135 I HA 0.697 4.866 4.170 -0.001 0.000 0.295 135 I C -0.790 175.525 176.117 0.329 0.000 0.994 135 I CA -1.198 60.230 61.300 0.213 0.000 1.144 135 I CB 1.471 39.545 38.000 0.124 0.000 1.314 135 I HN 0.625 nan 8.210 nan 0.000 0.445 136 F N 2.374 122.414 119.950 0.151 0.000 2.608 136 F HA 0.897 5.424 4.527 -0.001 0.000 0.309 136 F C -0.409 175.428 175.800 0.062 0.000 1.103 136 F CA -0.951 57.133 58.000 0.140 0.000 0.954 136 F CB 1.502 40.541 39.000 0.064 0.000 1.267 136 F HN 0.420 nan 8.300 nan 0.000 0.444 137 G N 2.926 111.845 108.800 0.199 0.000 2.609 137 G HA2 0.674 4.633 3.960 -0.001 0.000 0.308 137 G HA3 0.674 4.633 3.960 -0.001 0.000 0.308 137 G C -1.692 173.194 174.900 -0.023 0.000 1.369 137 G CA -0.911 44.164 45.100 -0.041 0.000 0.958 137 G HN 0.772 nan 8.290 nan 0.000 0.499 138 I N 1.904 122.363 120.570 -0.185 0.000 2.362 138 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 138 I C -0.916 175.040 176.117 -0.269 0.000 0.994 138 I CA -0.741 60.489 61.300 -0.117 0.000 1.158 138 I CB 1.383 39.323 38.000 -0.100 0.000 1.315 138 I HN 0.370 nan 8.210 nan 0.000 0.451 139 Y N 4.446 124.813 120.300 0.111 0.000 2.509 139 Y HA 0.542 5.092 4.550 -0.001 0.000 0.341 139 Y C 0.334 176.391 175.900 0.261 0.000 1.038 139 Y CA -0.830 57.345 58.100 0.126 0.000 1.089 139 Y CB 1.437 39.942 38.460 0.075 0.000 1.241 139 Y HN 0.426 nan 8.280 nan 0.000 0.468 140 R N 2.002 122.725 120.500 0.373 0.000 2.390 140 R HA 0.172 4.511 4.340 -0.001 0.000 0.291 140 R C -0.248 176.115 176.300 0.105 0.000 1.070 140 R CA -0.687 55.511 56.100 0.162 0.000 1.014 140 R CB 0.581 30.916 30.300 0.058 0.000 1.007 140 R HN 0.638 nan 8.270 nan 0.000 0.466 141 K N 3.827 124.238 120.400 0.018 0.000 2.453 141 K HA -0.111 4.209 4.320 -0.001 0.000 0.280 141 K C 0.809 177.403 176.600 -0.010 0.000 1.045 141 K CA 0.389 56.678 56.287 0.003 0.000 1.059 141 K CB 0.675 33.162 32.500 -0.022 0.000 0.901 141 K HN 0.546 nan 8.250 nan 0.000 0.475 142 K N 2.876 123.272 120.400 -0.007 0.000 2.099 142 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 142 K C 0.443 177.034 176.600 -0.015 0.000 1.047 142 K CA 0.673 56.957 56.287 -0.006 0.000 0.963 142 K CB -0.055 32.441 32.500 -0.007 0.000 0.759 142 K HN 0.652 nan 8.250 nan 0.000 0.451 143 S N 0.497 116.184 115.700 -0.021 0.000 2.617 143 S HA 0.051 4.521 4.470 -0.001 0.000 0.269 143 S C 0.858 175.447 174.600 -0.019 0.000 1.292 143 S CA -0.011 58.177 58.200 -0.019 0.000 1.010 143 S CB 1.267 64.454 63.200 -0.022 0.000 0.944 143 S HN 0.369 nan 8.310 nan 0.000 0.536 144 T N -1.491 113.054 114.554 -0.016 0.000 3.107 144 T HA 0.171 4.521 4.350 -0.001 0.000 0.249 144 T C 0.002 174.693 174.700 -0.014 0.000 1.096 144 T CA -0.302 61.788 62.100 -0.016 0.000 1.012 144 T CB -0.476 68.385 68.868 -0.013 0.000 0.977 144 T HN 0.561 nan 8.240 nan 0.000 0.527 145 D N 2.322 122.713 120.400 -0.015 0.000 2.362 145 D HA 0.109 4.748 4.640 -0.001 0.000 0.238 145 D C 0.435 176.727 176.300 -0.014 0.000 1.212 145 D CA -0.046 53.946 54.000 -0.014 0.000 0.902 145 D CB 0.419 41.210 40.800 -0.015 0.000 1.180 145 D HN 0.351 nan 8.370 nan 0.000 0.445 146 E N 1.006 121.198 120.200 -0.013 0.000 2.413 146 E HA 0.037 4.386 4.350 -0.001 0.000 0.263 146 E C -1.997 174.595 176.600 -0.013 0.000 1.015 146 E CA -1.184 55.209 56.400 -0.012 0.000 0.916 146 E CB 0.465 30.158 29.700 -0.012 0.000 0.947 146 E HN 0.168 nan 8.360 nan 0.000 0.440 147 P HA -0.050 nan 4.420 nan 0.000 0.266 147 P C -0.913 176.380 177.300 -0.011 0.000 1.195 147 P CA 0.213 63.307 63.100 -0.009 0.000 0.768 147 P CB 0.789 32.486 31.700 -0.004 0.000 0.838 148 S N -0.261 115.431 115.700 -0.012 0.000 2.643 148 S HA 0.195 4.665 4.470 -0.001 0.000 0.270 148 S C 0.968 175.560 174.600 -0.014 0.000 1.166 148 S CA -0.752 57.439 58.200 -0.014 0.000 0.815 148 S CB 1.338 64.526 63.200 -0.019 0.000 1.139 148 S HN 0.399 nan 8.310 nan 0.000 0.472 149 E N 0.871 121.063 120.200 -0.012 0.000 2.147 149 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 149 E C 1.438 178.017 176.600 -0.034 0.000 1.005 149 E CA 1.713 58.104 56.400 -0.015 0.000 0.810 149 E CB -0.234 29.466 29.700 0.001 0.000 0.736 149 E HN 0.603 nan 8.360 nan 0.000 0.460 150 K N 0.222 120.601 120.400 -0.034 0.000 2.281 150 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 150 K C 1.443 178.005 176.600 -0.064 0.000 1.046 150 K CA 1.209 57.469 56.287 -0.046 0.000 0.938 150 K CB 0.017 32.495 32.500 -0.036 0.000 0.737 150 K HN 0.225 nan 8.250 nan 0.000 0.458 151 D N 0.541 120.908 120.400 -0.056 0.000 2.312 151 D HA -0.072 4.568 4.640 -0.001 0.000 0.211 151 D C 1.493 177.722 176.300 -0.119 0.000 0.964 151 D CA 0.668 54.628 54.000 -0.067 0.000 0.877 151 D CB 0.200 40.982 40.800 -0.031 0.000 0.924 151 D HN 0.208 nan 8.370 nan 0.000 0.515 152 A N 0.250 123.001 122.820 -0.114 0.000 2.218 152 A HA 0.095 4.415 4.320 -0.001 0.000 0.209 152 A C 1.479 178.913 177.584 -0.251 0.000 1.168 152 A CA -0.080 51.859 52.037 -0.163 0.000 0.804 152 A CB -0.166 18.799 19.000 -0.058 0.000 0.834 152 A HN 0.143 nan 8.150 nan 0.000 0.482 153 L N 1.376 122.482 121.223 -0.194 0.000 2.727 153 L HA 0.137 4.477 4.340 -0.001 0.000 0.237 153 L C -0.245 176.503 176.870 -0.203 0.000 1.370 153 L CA -0.041 54.699 54.840 -0.167 0.000 1.248 153 L CB -0.573 41.426 42.059 -0.101 0.000 1.556 153 L HN 0.463 nan 8.230 nan 0.000 0.420 154 Q N 1.416 121.004 119.800 -0.353 0.000 2.306 154 Q HA 0.479 4.818 4.340 -0.001 0.000 0.265 154 Q C -2.334 173.558 176.000 -0.179 0.000 1.022 154 Q CA -2.159 53.456 55.803 -0.315 0.000 0.853 154 Q CB 2.034 30.462 28.738 -0.517 0.000 1.327 154 Q HN 0.051 nan 8.270 nan 0.000 0.449 155 P HA -0.051 nan 4.420 nan 0.000 0.272 155 P C 0.355 177.767 177.300 0.185 0.000 1.223 155 P CA 0.133 63.266 63.100 0.055 0.000 0.784 155 P CB 0.645 32.375 31.700 0.050 0.000 0.923 156 G N 2.357 111.268 108.800 0.185 0.000 2.462 156 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 156 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 156 G C 1.546 176.562 174.900 0.194 0.000 1.121 156 G CA 0.130 45.357 45.100 0.212 0.000 0.758 156 G HN 0.440 nan 8.290 nan 0.000 0.559 157 R N 0.447 121.051 120.500 0.173 0.000 2.170 157 R HA -0.085 4.254 4.340 -0.001 0.000 0.242 157 R C 1.428 177.834 176.300 0.177 0.000 1.145 157 R CA 1.131 57.331 56.100 0.167 0.000 0.984 157 R CB -0.369 30.001 30.300 0.117 0.000 0.869 157 R HN 0.288 nan 8.270 nan 0.000 0.455 158 N N 0.504 119.336 118.700 0.220 0.000 2.461 158 N HA 0.049 4.789 4.740 -0.001 0.000 0.188 158 N C 0.207 175.828 175.510 0.186 0.000 1.134 158 N CA 0.160 53.355 53.050 0.243 0.000 0.878 158 N CB 0.056 38.716 38.487 0.288 0.000 0.972 158 N HN 0.118 nan 8.380 nan 0.000 0.456 159 L N 0.190 121.363 121.223 -0.082 0.000 2.453 159 L HA 0.025 4.365 4.340 -0.001 0.000 0.272 159 L C 1.441 178.076 176.870 -0.392 0.000 1.182 159 L CA -0.161 54.324 54.840 -0.591 0.000 0.858 159 L CB 1.130 42.549 42.059 -1.067 0.000 1.120 159 L HN -0.094 nan 8.230 nan 0.000 0.474 160 V N 2.733 122.453 119.914 -0.323 0.000 2.795 160 V HA 0.279 4.398 4.120 -0.001 0.000 0.243 160 V C 0.592 176.611 176.094 -0.125 0.000 1.069 160 V CA 1.107 63.348 62.300 -0.098 0.000 1.089 160 V CB 0.647 32.493 31.823 0.038 0.000 0.756 160 V HN 0.841 nan 8.190 nan 0.000 0.471 161 A N -0.984 121.677 122.820 -0.265 0.000 2.594 161 A HA 0.925 5.245 4.320 -0.001 0.000 0.295 161 A C -0.925 176.503 177.584 -0.260 0.000 1.071 161 A CA 0.162 52.112 52.037 -0.145 0.000 0.685 161 A CB 1.790 20.780 19.000 -0.016 0.000 1.285 161 A HN 0.675 nan 8.150 nan 0.000 0.405 162 A N -0.241 122.482 122.820 -0.162 0.000 2.599 162 A HA 1.052 5.371 4.320 -0.001 0.000 0.290 162 A C 0.018 177.324 177.584 -0.463 0.000 1.101 162 A CA 0.129 51.965 52.037 -0.334 0.000 0.674 162 A CB 1.009 19.822 19.000 -0.313 0.000 1.277 162 A HN 2.809 nan 8.150 nan 0.000 0.419 163 G N -1.355 106.864 108.800 -0.968 0.000 2.367 163 G HA2 0.643 4.602 3.960 -0.001 0.000 0.272 163 G HA3 0.643 4.602 3.960 -0.001 0.000 0.272 163 G C -1.474 172.944 174.900 -0.804 0.000 1.271 163 G CA 0.520 45.167 45.100 -0.755 0.000 0.893 163 G HN 2.372 nan 8.290 nan 0.000 0.485 164 Y N -2.480 117.573 120.300 -0.411 0.000 2.573 164 Y HA 0.798 5.347 4.550 -0.001 0.000 0.328 164 Y C -0.322 175.549 175.900 -0.049 0.000 1.170 164 Y CA -1.134 56.876 58.100 -0.150 0.000 1.078 164 Y CB 1.005 39.363 38.460 -0.171 0.000 1.341 164 Y HN 1.527 nan 8.280 nan 0.000 0.459 165 A N 2.949 125.820 122.820 0.085 0.000 2.274 165 A HA 0.661 4.980 4.320 -0.001 0.000 0.309 165 A C -1.529 175.824 177.584 -0.386 0.000 1.226 165 A CA -0.629 51.300 52.037 -0.180 0.000 0.853 165 A CB 0.903 19.783 19.000 -0.199 0.000 1.146 165 A HN 0.825 nan 8.150 nan 0.000 0.518 166 L N 3.513 124.537 121.223 -0.330 0.000 2.272 166 L HA 0.535 4.874 4.340 -0.001 0.000 0.289 166 L C -1.322 175.290 176.870 -0.430 0.000 1.032 166 L CA -0.303 54.330 54.840 -0.345 0.000 0.810 166 L CB 0.352 42.282 42.059 -0.217 0.000 1.205 166 L HN 0.571 nan 8.230 nan 0.000 0.422 167 Y N 5.376 125.701 120.300 0.042 0.000 2.821 167 Y HA 0.582 5.131 4.550 -0.001 0.000 0.331 167 Y C 1.001 176.909 175.900 0.013 0.000 1.251 167 Y CA -0.256 57.863 58.100 0.032 0.000 1.494 167 Y CB -0.043 38.440 38.460 0.037 0.000 1.493 167 Y HN 0.701 nan 8.280 nan 0.000 0.496 168 G N 0.436 109.279 108.800 0.072 0.000 3.075 168 G HA2 0.153 4.113 3.960 -0.001 0.000 0.156 168 G HA3 0.153 4.113 3.960 -0.001 0.000 0.156 168 G C 1.129 176.059 174.900 0.050 0.000 1.403 168 G CA 0.011 45.136 45.100 0.043 0.000 1.033 168 G HN 0.406 nan 8.290 nan 0.000 0.589 169 S N -0.606 115.115 115.700 0.035 0.000 2.399 169 S HA 0.282 4.752 4.470 -0.001 0.000 0.231 169 S C 1.065 175.686 174.600 0.035 0.000 1.022 169 S CA 1.309 59.529 58.200 0.033 0.000 0.983 169 S CB -0.348 62.871 63.200 0.031 0.000 0.803 169 S HN 1.239 nan 8.310 nan 0.000 0.480 170 A N 0.265 123.106 122.820 0.035 0.000 2.435 170 A HA 0.719 5.039 4.320 -0.001 0.000 0.296 170 A C -0.450 177.164 177.584 0.049 0.000 1.147 170 A CA -0.721 51.338 52.037 0.037 0.000 0.775 170 A CB 1.118 20.134 19.000 0.027 0.000 1.340 170 A HN 0.187 nan 8.150 nan 0.000 0.427 171 T N 1.690 116.285 114.554 0.069 0.000 2.767 171 T HA 0.557 4.906 4.350 -0.001 0.000 0.288 171 T C -0.347 174.419 174.700 0.110 0.000 0.963 171 T CA 0.120 62.286 62.100 0.110 0.000 1.019 171 T CB 0.345 69.343 68.868 0.217 0.000 0.923 171 T HN 0.596 nan 8.240 nan 0.000 0.468 172 M N 4.319 123.947 119.600 0.046 0.000 2.393 172 M HA 0.636 5.115 4.480 -0.001 0.000 0.299 172 M C -1.948 174.350 176.300 -0.003 0.000 1.103 172 M CA -1.108 54.231 55.300 0.066 0.000 0.910 172 M CB 1.850 34.399 32.600 -0.085 0.000 1.659 172 M HN 0.518 nan 8.290 nan 0.000 0.445 173 L N 5.388 126.628 121.223 0.028 0.000 2.287 173 L HA 0.607 4.947 4.340 -0.001 0.000 0.287 173 L C -1.488 175.280 176.870 -0.171 0.000 1.022 173 L CA -0.459 54.246 54.840 -0.224 0.000 0.814 173 L CB 1.606 43.260 42.059 -0.675 0.000 1.217 173 L HN 0.557 nan 8.230 nan 0.000 0.420 174 V N 6.259 125.917 119.914 -0.427 0.000 2.370 174 V HA 0.390 4.510 4.120 -0.001 0.000 0.279 174 V C -0.393 175.523 176.094 -0.296 0.000 1.029 174 V CA -0.518 61.517 62.300 -0.441 0.000 0.870 174 V CB 1.430 32.704 31.823 -0.916 0.000 0.984 174 V HN 0.575 nan 8.190 nan 0.000 0.451 175 L N 5.589 126.781 121.223 -0.053 0.000 2.325 175 L HA 0.899 5.238 4.340 -0.001 0.000 0.281 175 L C 0.041 176.946 176.870 0.058 0.000 1.004 175 L CA -0.274 54.590 54.840 0.039 0.000 0.823 175 L CB 1.405 43.541 42.059 0.129 0.000 1.236 175 L HN 0.681 nan 8.230 nan 0.000 0.415 176 A N 6.663 129.528 122.820 0.076 0.000 2.303 176 A HA 0.897 5.216 4.320 -0.001 0.000 0.320 176 A C -0.588 177.167 177.584 0.284 0.000 1.192 176 A CA -0.506 51.607 52.037 0.127 0.000 0.821 176 A CB 0.774 19.830 19.000 0.092 0.000 1.188 176 A HN 0.822 nan 8.150 nan 0.000 0.492 177 M N 0.393 120.118 119.600 0.208 0.000 2.779 177 M HA 0.280 4.760 4.480 -0.001 0.000 0.277 177 M C -0.060 176.326 176.300 0.143 0.000 1.284 177 M CA -0.808 54.636 55.300 0.241 0.000 0.801 177 M CB 1.382 34.094 32.600 0.186 0.000 1.712 177 M HN 0.696 nan 8.290 nan 0.000 0.453 178 D N 0.747 121.234 120.400 0.144 0.000 2.158 178 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 178 D C 1.802 178.134 176.300 0.053 0.000 0.995 178 D CA 1.694 55.742 54.000 0.081 0.000 0.846 178 D CB -0.067 40.783 40.800 0.083 0.000 0.941 178 D HN 0.769 nan 8.370 nan 0.000 0.456 179 C N -0.824 118.523 119.300 0.079 0.000 2.449 179 C HA 0.470 4.929 4.460 -0.001 0.000 0.283 179 C C 1.343 176.382 174.990 0.082 0.000 1.453 179 C CA 0.235 59.303 59.018 0.082 0.000 1.779 179 C CB -1.000 26.807 27.740 0.111 0.000 1.779 179 C HN 0.398 nan 8.230 nan 0.000 0.546 180 G N -0.620 108.215 108.800 0.058 0.000 2.316 180 G HA2 0.274 4.234 3.960 -0.001 0.000 0.349 180 G HA3 0.274 4.234 3.960 -0.001 0.000 0.349 180 G C -1.270 173.638 174.900 0.013 0.000 1.274 180 G CA -0.194 44.917 45.100 0.018 0.000 1.018 180 G HN 0.720 nan 8.290 nan 0.000 0.486 181 V N 1.017 120.915 119.914 -0.027 0.000 2.417 181 V HA 0.666 4.785 4.120 -0.001 0.000 0.291 181 V C -0.107 175.926 176.094 -0.101 0.000 1.024 181 V CA -0.748 61.523 62.300 -0.049 0.000 0.861 181 V CB 1.417 33.201 31.823 -0.065 0.000 0.985 181 V HN 0.705 nan 8.190 nan 0.000 0.436 182 N N 2.400 121.015 118.700 -0.142 0.000 2.249 182 N HA 0.631 5.370 4.740 -0.001 0.000 0.296 182 N C -1.328 173.939 175.510 -0.405 0.000 1.051 182 N CA -0.425 52.401 53.050 -0.372 0.000 0.815 182 N CB 1.898 40.017 38.487 -0.613 0.000 1.487 182 N HN 0.618 nan 8.380 nan 0.000 0.475 183 C N 2.030 121.002 119.300 -0.548 0.000 2.322 183 C HA 0.556 5.016 4.460 -0.001 0.000 0.324 183 C C -0.971 173.717 174.990 -0.503 0.000 1.284 183 C CA -0.799 58.011 59.018 -0.346 0.000 1.606 183 C CB -1.180 26.460 27.740 -0.168 0.000 2.251 183 C HN 0.607 nan 8.230 nan 0.000 0.502 184 F N 3.026 122.920 119.950 -0.093 0.000 2.467 184 F HA 0.547 5.073 4.527 -0.001 0.000 0.336 184 F C 0.205 176.100 175.800 0.158 0.000 1.123 184 F CA -0.788 57.223 58.000 0.017 0.000 0.964 184 F CB 1.273 40.282 39.000 0.015 0.000 1.136 184 F HN 0.391 nan 8.300 nan 0.000 0.447 185 M N 4.381 124.136 119.600 0.259 0.000 2.144 185 M HA 0.405 4.884 4.480 -0.001 0.000 0.356 185 M C -1.040 175.337 176.300 0.129 0.000 1.217 185 M CA -0.814 54.594 55.300 0.180 0.000 1.087 185 M CB 0.722 33.365 32.600 0.072 0.000 1.609 185 M HN 0.520 nan 8.290 nan 0.000 0.467 186 L N 5.572 126.782 121.223 -0.021 0.000 2.500 186 L HA 0.187 4.527 4.340 -0.001 0.000 0.272 186 L C -0.566 176.191 176.870 -0.189 0.000 1.149 186 L CA 0.663 55.250 54.840 -0.422 0.000 0.897 186 L CB -0.117 41.564 42.059 -0.629 0.000 1.178 186 L HN 0.619 nan 8.230 nan 0.000 0.473 187 D N 7.773 128.073 120.400 -0.167 0.000 2.365 187 D HA 0.216 4.856 4.640 -0.001 0.000 0.237 187 D C -1.752 174.477 176.300 -0.119 0.000 1.190 187 D CA -2.002 51.940 54.000 -0.098 0.000 0.867 187 D CB 1.489 42.255 40.800 -0.058 0.000 1.050 187 D HN 0.395 nan 8.370 nan 0.000 0.491 188 P HA -0.057 nan 4.420 nan 0.000 0.226 188 P C 0.957 178.219 177.300 -0.063 0.000 1.153 188 P CA 0.424 63.472 63.100 -0.086 0.000 0.777 188 P CB 0.248 31.912 31.700 -0.059 0.000 0.794 189 A N 0.569 123.358 122.820 -0.050 0.000 2.015 189 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 189 A C 2.010 179.571 177.584 -0.038 0.000 1.163 189 A CA 1.465 53.480 52.037 -0.036 0.000 0.646 189 A CB -1.097 17.887 19.000 -0.027 0.000 0.806 189 A HN 0.407 nan 8.150 nan 0.000 0.448 190 I N -6.161 114.379 120.570 -0.049 0.000 4.338 190 I HA 0.473 4.643 4.170 -0.001 0.000 0.329 190 I C 0.982 177.063 176.117 -0.060 0.000 1.378 190 I CA 0.257 61.532 61.300 -0.043 0.000 1.170 190 I CB -0.012 37.970 38.000 -0.030 0.000 1.206 190 I HN 0.265 nan 8.210 nan 0.000 0.432 191 G N 2.474 111.219 108.800 -0.093 0.000 2.350 191 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.298 191 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.298 191 G C -0.398 174.416 174.900 -0.143 0.000 1.037 191 G CA 0.810 45.832 45.100 -0.131 0.000 1.074 191 G HN 0.658 nan 8.290 nan 0.000 0.511 192 E N -0.907 119.190 120.200 -0.171 0.000 2.272 192 E HA 0.678 5.028 4.350 -0.001 0.000 0.269 192 E C -0.510 175.990 176.600 -0.167 0.000 0.877 192 E CA -1.047 55.289 56.400 -0.107 0.000 0.755 192 E CB 0.668 30.354 29.700 -0.022 0.000 1.192 192 E HN 0.088 nan 8.360 nan 0.000 0.422 193 F N 4.369 124.330 119.950 0.017 0.000 2.444 193 F HA 0.296 4.823 4.527 -0.000 0.000 0.360 193 F C 0.089 175.979 175.800 0.150 0.000 1.106 193 F CA -0.366 57.669 58.000 0.059 0.000 1.170 193 F CB 0.469 39.457 39.000 -0.021 0.000 1.113 193 F HN 0.291 nan 8.300 nan 0.000 0.521 194 I N 5.433 126.190 120.570 0.311 0.000 2.336 194 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 194 I C -0.195 176.049 176.117 0.213 0.000 0.991 194 I CA -0.997 60.441 61.300 0.230 0.000 1.227 194 I CB 1.268 39.328 38.000 0.100 0.000 1.366 194 I HN 0.319 nan 8.210 nan 0.000 0.466 195 L N 8.775 130.091 121.223 0.155 0.000 2.562 195 L HA 0.055 4.394 4.340 -0.001 0.000 0.271 195 L C 0.821 177.562 176.870 -0.214 0.000 1.167 195 L CA 0.670 55.331 54.840 -0.297 0.000 0.917 195 L CB 0.575 42.431 42.059 -0.338 0.000 1.187 195 L HN 0.547 nan 8.230 nan 0.000 0.482 196 V N -0.072 119.684 119.914 -0.264 0.000 3.572 196 V HA 0.477 4.597 4.120 -0.001 0.000 0.260 196 V C -0.077 175.921 176.094 -0.160 0.000 1.324 196 V CA 0.088 62.300 62.300 -0.146 0.000 1.068 196 V CB 0.335 32.115 31.823 -0.072 0.000 0.837 196 V HN 0.702 nan 8.190 nan 0.000 0.450 197 D N 1.332 121.585 120.400 -0.245 0.000 2.788 197 D HA 0.488 5.127 4.640 -0.001 0.000 0.247 197 D C -1.079 175.055 176.300 -0.278 0.000 1.236 197 D CA -0.189 53.689 54.000 -0.202 0.000 0.898 197 D CB 2.538 43.249 40.800 -0.148 0.000 1.401 197 D HN 0.298 nan 8.370 nan 0.000 0.549 198 K N 0.829 121.109 120.400 -0.200 0.000 2.159 198 K HA 0.203 4.523 4.320 -0.001 0.000 0.266 198 K C -0.361 176.170 176.600 -0.114 0.000 0.975 198 K CA -0.622 55.553 56.287 -0.186 0.000 0.865 198 K CB 1.204 33.639 32.500 -0.109 0.000 1.087 198 K HN 0.251 nan 8.250 nan 0.000 0.446 199 D N 1.506 121.849 120.400 -0.095 0.000 2.735 199 D HA -0.159 4.480 4.640 -0.001 0.000 0.235 199 D C -0.893 175.375 176.300 -0.054 0.000 1.175 199 D CA 0.332 54.306 54.000 -0.044 0.000 0.683 199 D CB -0.622 40.174 40.800 -0.008 0.000 1.008 199 D HN 0.146 nan 8.370 nan 0.000 0.416 200 V N 2.125 121.994 119.914 -0.076 0.000 2.585 200 V HA 0.120 4.239 4.120 -0.001 0.000 0.296 200 V C 0.961 177.025 176.094 -0.049 0.000 1.035 200 V CA 0.360 62.619 62.300 -0.068 0.000 1.084 200 V CB 1.257 33.031 31.823 -0.083 0.000 0.953 200 V HN 0.134 nan 8.190 nan 0.000 0.483 201 K N 4.496 124.873 120.400 -0.038 0.000 2.324 201 K HA 0.547 4.866 4.320 -0.001 0.000 0.253 201 K C -0.477 176.110 176.600 -0.022 0.000 0.932 201 K CA -0.750 55.520 56.287 -0.028 0.000 0.799 201 K CB 2.861 35.349 32.500 -0.021 0.000 1.154 201 K HN 0.607 nan 8.250 nan 0.000 0.425 202 I N 1.672 122.232 120.570 -0.017 0.000 2.662 202 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 202 I C 0.325 176.445 176.117 0.005 0.000 1.046 202 I CA -0.315 60.981 61.300 -0.007 0.000 1.361 202 I CB 0.699 38.698 38.000 -0.002 0.000 1.429 202 I HN 0.383 nan 8.210 nan 0.000 0.558 203 K N 5.012 125.421 120.400 0.014 0.000 2.518 203 K HA -0.089 4.231 4.320 -0.001 0.000 0.276 203 K C 0.858 177.475 176.600 0.028 0.000 0.974 203 K CA 0.343 56.641 56.287 0.018 0.000 0.986 203 K CB 0.482 32.994 32.500 0.020 0.000 0.901 203 K HN 0.494 nan 8.250 nan 0.000 0.497 204 K N 1.694 122.110 120.400 0.027 0.000 2.209 204 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 204 K C 0.064 176.700 176.600 0.061 0.000 1.048 204 K CA 1.422 57.732 56.287 0.038 0.000 0.940 204 K CB 0.217 32.736 32.500 0.032 0.000 0.729 204 K HN 0.338 nan 8.250 nan 0.000 0.451 205 K N -1.027 119.409 120.400 0.061 0.000 2.557 205 K HA 0.270 4.589 4.320 -0.001 0.000 0.257 205 K C -1.000 175.630 176.600 0.050 0.000 0.933 205 K CA -0.612 55.730 56.287 0.093 0.000 0.820 205 K CB 1.868 34.429 32.500 0.102 0.000 1.330 205 K HN 0.114 nan 8.250 nan 0.000 0.432 206 G N 1.438 110.272 108.800 0.058 0.000 2.971 206 G HA2 0.422 4.381 3.960 -0.001 0.000 0.235 206 G HA3 0.422 4.381 3.960 -0.001 0.000 0.235 206 G C -0.563 174.112 174.900 -0.374 0.000 1.351 206 G CA -0.451 44.614 45.100 -0.059 0.000 1.039 206 G HN 0.532 nan 8.290 nan 0.000 0.563 207 K N -0.833 119.287 120.400 -0.467 0.000 2.589 207 K HA 0.385 4.705 4.320 -0.001 0.000 0.198 207 K C -0.653 175.665 176.600 -0.471 0.000 1.114 207 K CA 0.058 55.819 56.287 -0.877 0.000 1.070 207 K CB 0.676 32.903 32.500 -0.454 0.000 0.860 207 K HN 0.255 nan 8.250 nan 0.000 0.536 208 I N 1.271 121.786 120.570 -0.092 0.000 2.582 208 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 208 I C -0.997 175.352 176.117 0.387 0.000 1.066 208 I CA -1.379 60.007 61.300 0.144 0.000 1.053 208 I CB 1.633 39.681 38.000 0.080 0.000 1.241 208 I HN -0.005 nan 8.210 nan 0.000 0.421 209 Y N 3.095 123.569 120.300 0.290 0.000 2.485 209 Y HA 0.790 5.340 4.550 -0.001 0.000 0.345 209 Y C -0.577 175.430 175.900 0.179 0.000 0.998 209 Y CA -1.151 57.090 58.100 0.234 0.000 1.059 209 Y CB 1.896 40.456 38.460 0.167 0.000 1.234 209 Y HN 0.387 nan 8.280 nan 0.000 0.461 210 S N 5.369 121.226 115.700 0.260 0.000 2.721 210 S HA 0.703 5.173 4.470 -0.001 0.000 0.264 210 S C -1.404 173.258 174.600 0.104 0.000 1.161 210 S CA -0.656 57.687 58.200 0.239 0.000 1.113 210 S CB -0.258 63.185 63.200 0.404 0.000 1.079 210 S HN 0.981 nan 8.310 nan 0.000 0.479 211 L N 2.113 123.307 121.223 -0.048 0.000 2.568 211 L HA 0.732 5.071 4.340 -0.001 0.000 0.257 211 L C -0.908 175.369 176.870 -0.988 0.000 1.024 211 L CA -1.138 53.382 54.840 -0.533 0.000 0.854 211 L CB 1.561 43.380 42.059 -0.400 0.000 1.460 211 L HN 0.400 nan 8.230 nan 0.000 0.409 212 N N 1.404 119.285 118.700 -1.365 0.000 2.400 212 N HA 0.080 4.820 4.740 -0.001 0.000 0.267 212 N C 0.276 175.690 175.510 -0.160 0.000 1.208 212 N CA 0.328 52.881 53.050 -0.828 0.000 0.951 212 N CB 0.642 38.840 38.487 -0.481 0.000 1.227 212 N HN 0.792 nan 8.380 nan 0.000 0.488 213 E N 1.601 121.755 120.200 -0.076 0.000 2.502 213 E HA 0.004 4.353 4.350 -0.001 0.000 0.194 213 E C 1.423 177.957 176.600 -0.109 0.000 1.062 213 E CA 0.027 56.474 56.400 0.079 0.000 0.867 213 E CB 0.205 29.982 29.700 0.128 0.000 0.888 213 E HN 0.728 nan 8.360 nan 0.000 0.510 214 G N 0.393 109.082 108.800 -0.186 0.000 2.470 214 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 214 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 214 G C 0.814 175.444 174.900 -0.449 0.000 1.121 214 G CA 0.371 45.292 45.100 -0.299 0.000 0.766 214 G HN 0.259 nan 8.290 nan 0.000 0.553 215 Y N 0.886 120.972 120.300 -0.356 0.000 2.462 215 Y HA 0.422 4.972 4.550 -0.001 0.000 0.293 215 Y C 2.495 177.624 175.900 -1.284 0.000 1.195 215 Y CA -0.544 57.224 58.100 -0.553 0.000 1.276 215 Y CB -0.179 38.107 38.460 -0.290 0.000 1.082 215 Y HN 0.229 nan 8.280 nan 0.000 0.514 216 A N 0.758 122.952 122.820 -1.043 0.000 1.903 216 A HA -0.327 3.992 4.320 -0.001 0.000 0.219 216 A C 2.400 179.655 177.584 -0.550 0.000 1.191 216 A CA 2.117 53.582 52.037 -0.953 0.000 0.638 216 A CB -0.541 18.275 19.000 -0.306 0.000 0.823 216 A HN 0.434 nan 8.150 nan 0.000 0.451 217 K N -0.915 119.287 120.400 -0.330 0.000 2.173 217 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 217 K C 0.558 177.092 176.600 -0.111 0.000 1.046 217 K CA 1.955 58.145 56.287 -0.162 0.000 0.929 217 K CB -0.221 32.209 32.500 -0.115 0.000 0.720 217 K HN 0.488 nan 8.250 nan 0.000 0.453 218 D N -0.786 119.528 120.400 -0.145 0.000 2.360 218 D HA 0.029 4.668 4.640 -0.001 0.000 0.210 218 D C 0.034 176.404 176.300 0.117 0.000 1.047 218 D CA 0.077 54.075 54.000 -0.004 0.000 0.854 218 D CB 0.025 40.857 40.800 0.054 0.000 0.936 218 D HN -0.028 nan 8.370 nan 0.000 0.514 219 F N 1.995 121.962 119.950 0.029 0.000 2.553 219 F HA 0.075 4.601 4.527 -0.001 0.000 0.356 219 F C 1.347 177.145 175.800 -0.003 0.000 1.142 219 F CA -1.065 56.943 58.000 0.013 0.000 1.322 219 F CB -0.111 38.896 39.000 0.011 0.000 1.126 219 F HN -0.249 nan 8.300 nan 0.000 0.599 220 D N 3.807 124.324 120.400 0.195 0.000 2.515 220 D HA -0.053 4.587 4.640 -0.001 0.000 0.230 220 D C -1.374 174.912 176.300 -0.023 0.000 1.181 220 D CA -0.511 53.522 54.000 0.056 0.000 0.875 220 D CB 0.318 41.149 40.800 0.052 0.000 1.213 220 D HN 0.206 nan 8.370 nan 0.000 0.478 221 P HA -0.132 nan 4.420 nan 0.000 0.217 221 P C 0.838 177.749 177.300 -0.650 0.000 1.150 221 P CA 1.699 64.577 63.100 -0.371 0.000 0.832 221 P CB 0.113 31.547 31.700 -0.443 0.000 0.787 222 A N -0.563 121.881 122.820 -0.626 0.000 1.883 222 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 222 A C 2.339 179.890 177.584 -0.055 0.000 1.186 222 A CA 2.018 53.822 52.037 -0.389 0.000 0.624 222 A CB -1.692 17.159 19.000 -0.248 0.000 0.822 222 A HN 0.040 nan 8.150 nan 0.000 0.444 223 V N -0.394 119.563 119.914 0.072 0.000 2.283 223 V HA -0.202 3.917 4.120 -0.001 0.000 0.243 223 V C 2.754 178.887 176.094 0.065 0.000 1.039 223 V CA 2.403 64.781 62.300 0.130 0.000 1.016 223 V CB -1.338 30.380 31.823 -0.175 0.000 0.650 223 V HN 0.615 nan 8.190 nan 0.000 0.449 224 T N -0.209 114.384 114.554 0.064 0.000 2.635 224 T HA -0.311 4.038 4.350 -0.001 0.000 0.267 224 T C 1.860 176.592 174.700 0.052 0.000 1.040 224 T CA 2.135 64.297 62.100 0.104 0.000 1.156 224 T CB -0.301 68.627 68.868 0.100 0.000 0.863 224 T HN 0.660 nan 8.240 nan 0.000 0.430 225 E N -0.342 119.875 120.200 0.029 0.000 2.077 225 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 225 E C 2.065 178.699 176.600 0.058 0.000 0.989 225 E CA 0.885 57.319 56.400 0.056 0.000 0.800 225 E CB -0.254 29.525 29.700 0.132 0.000 0.746 225 E HN 0.636 nan 8.360 nan 0.000 0.452 226 Y N 1.095 121.387 120.300 -0.013 0.000 2.145 226 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 226 Y C 1.983 177.813 175.900 -0.116 0.000 1.145 226 Y CA 1.659 59.751 58.100 -0.012 0.000 1.148 226 Y CB -0.155 38.397 38.460 0.154 0.000 0.981 226 Y HN 0.097 nan 8.280 nan 0.000 0.507 227 I N 0.454 120.911 120.570 -0.189 0.000 2.226 227 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 227 I C 2.313 178.235 176.117 -0.325 0.000 1.100 227 I CA 1.267 62.314 61.300 -0.422 0.000 1.374 227 I CB -1.539 36.299 38.000 -0.270 0.000 1.057 227 I HN 0.356 nan 8.210 nan 0.000 0.413 228 Q N 0.832 120.566 119.800 -0.111 0.000 2.112 228 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 228 Q C 2.383 178.399 176.000 0.027 0.000 0.987 228 Q CA 1.617 57.442 55.803 0.038 0.000 0.858 228 Q CB -0.410 28.348 28.738 0.033 0.000 0.905 228 Q HN 0.534 nan 8.270 nan 0.000 0.420 229 R N 0.153 120.572 120.500 -0.134 0.000 2.148 229 R HA -0.067 4.272 4.340 -0.001 0.000 0.227 229 R C 2.125 178.249 176.300 -0.294 0.000 1.103 229 R CA 0.707 56.702 56.100 -0.174 0.000 0.983 229 R CB 0.039 30.203 30.300 -0.227 0.000 0.874 229 R HN 0.060 nan 8.270 nan 0.000 0.451 230 K N 0.926 121.030 120.400 -0.494 0.000 2.116 230 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 230 K C 1.774 178.229 176.600 -0.242 0.000 1.052 230 K CA 1.236 57.199 56.287 -0.541 0.000 0.952 230 K CB 0.052 32.064 32.500 -0.815 0.000 0.729 230 K HN 0.186 nan 8.250 nan 0.000 0.446 231 K N -0.424 119.831 120.400 -0.243 0.000 2.116 231 K HA 0.040 4.359 4.320 -0.001 0.000 0.203 231 K C 0.197 176.439 176.600 -0.596 0.000 1.052 231 K CA 0.751 56.816 56.287 -0.370 0.000 0.952 231 K CB 0.150 32.405 32.500 -0.408 0.000 0.729 231 K HN -0.016 nan 8.250 nan 0.000 0.446 232 F N 1.879 121.792 119.950 -0.061 0.000 2.531 232 F HA 0.266 4.793 4.527 -0.001 0.000 0.333 232 F C -2.421 173.349 175.800 -0.049 0.000 1.292 232 F CA -2.803 55.174 58.000 -0.037 0.000 1.184 232 F CB 0.735 39.715 39.000 -0.033 0.000 1.426 232 F HN -0.182 nan 8.300 nan 0.000 0.559 233 P HA 0.103 nan 4.420 nan 0.000 0.268 233 P C -2.169 175.161 177.300 0.050 0.000 1.204 233 P CA -1.081 62.035 63.100 0.028 0.000 0.768 233 P CB 0.964 32.680 31.700 0.027 0.000 0.842 234 P HA -0.133 nan 4.420 nan 0.000 0.218 234 P C 0.443 177.762 177.300 0.031 0.000 1.149 234 P CA 1.452 64.570 63.100 0.030 0.000 0.817 234 P CB -0.208 31.502 31.700 0.017 0.000 0.785 235 D N -2.262 118.156 120.400 0.031 0.000 2.460 235 D HA 0.041 4.680 4.640 -0.001 0.000 0.229 235 D C 0.675 176.995 176.300 0.034 0.000 1.170 235 D CA -0.486 53.532 54.000 0.030 0.000 0.827 235 D CB -1.213 39.605 40.800 0.030 0.000 0.973 235 D HN 0.035 nan 8.370 nan 0.000 0.496 236 N N -0.051 118.672 118.700 0.039 0.000 2.857 236 N HA -0.287 4.453 4.740 -0.001 0.000 0.242 236 N C -0.243 175.288 175.510 0.035 0.000 0.983 236 N CA 0.785 53.858 53.050 0.038 0.000 0.934 236 N CB -1.103 37.403 38.487 0.032 0.000 1.115 236 N HN 0.478 nan 8.380 nan 0.000 0.593 237 S N -0.084 115.640 115.700 0.041 0.000 2.580 237 S HA 0.437 4.906 4.470 -0.001 0.000 0.261 237 S C 0.701 175.328 174.600 0.046 0.000 1.366 237 S CA 0.057 58.284 58.200 0.045 0.000 0.996 237 S CB 1.155 64.393 63.200 0.063 0.000 0.902 237 S HN 0.521 nan 8.310 nan 0.000 0.566 238 A N 1.919 124.764 122.820 0.042 0.000 2.511 238 A HA 0.490 4.809 4.320 -0.001 0.000 0.242 238 A C -2.076 175.553 177.584 0.076 0.000 1.069 238 A CA -1.164 50.893 52.037 0.034 0.000 0.763 238 A CB -1.069 17.938 19.000 0.010 0.000 1.001 238 A HN 0.706 nan 8.150 nan 0.000 0.498 239 P HA 0.148 nan 4.420 nan 0.000 0.269 239 P C -0.716 176.712 177.300 0.213 0.000 1.209 239 P CA 0.079 63.232 63.100 0.088 0.000 0.776 239 P CB 0.144 31.827 31.700 -0.027 0.000 0.876 240 Y N 0.783 121.106 120.300 0.038 0.000 2.497 240 Y HA 0.300 4.849 4.550 -0.001 0.000 0.334 240 Y C 1.760 177.723 175.900 0.105 0.000 1.199 240 Y CA 0.208 58.372 58.100 0.106 0.000 1.425 240 Y CB -0.397 38.197 38.460 0.224 0.000 1.291 240 Y HN 0.403 nan 8.280 nan 0.000 0.562 241 G N 1.031 109.905 108.800 0.123 0.000 2.569 241 G HA2 0.482 4.441 3.960 -0.001 0.000 0.249 241 G HA3 0.482 4.441 3.960 -0.001 0.000 0.249 241 G C -0.913 173.911 174.900 -0.126 0.000 1.216 241 G CA -0.251 44.858 45.100 0.015 0.000 0.845 241 G HN 0.830 nan 8.290 nan 0.000 0.568 242 A N 1.677 124.349 122.820 -0.247 0.000 2.304 242 A HA 0.837 5.156 4.320 -0.001 0.000 0.323 242 A C 0.009 177.462 177.584 -0.219 0.000 1.195 242 A CA -0.747 50.969 52.037 -0.534 0.000 0.826 242 A CB 1.104 19.761 19.000 -0.572 0.000 1.184 242 A HN 0.547 nan 8.150 nan 0.000 0.496 243 R N 0.915 121.318 120.500 -0.162 0.000 2.621 243 R HA 0.447 4.786 4.340 -0.001 0.000 0.284 243 R C -2.210 174.169 176.300 0.132 0.000 0.998 243 R CA -0.477 55.624 56.100 0.003 0.000 0.895 243 R CB 1.654 31.974 30.300 0.033 0.000 1.195 243 R HN 0.765 nan 8.270 nan 0.000 0.450 244 Y N 1.890 122.192 120.300 0.004 0.000 2.325 244 Y HA 0.145 4.694 4.550 -0.001 0.000 0.336 244 Y C 0.479 176.418 175.900 0.064 0.000 1.130 244 Y CA -0.437 57.696 58.100 0.056 0.000 1.264 244 Y CB 0.963 39.449 38.460 0.044 0.000 1.128 244 Y HN 0.344 nan 8.280 nan 0.000 0.469 245 V N 3.406 123.172 119.914 -0.247 0.000 2.427 245 V HA -0.007 4.112 4.120 -0.001 0.000 0.248 245 V C 1.749 177.681 176.094 -0.270 0.000 1.051 245 V CA 2.241 64.431 62.300 -0.184 0.000 1.048 245 V CB -0.783 30.961 31.823 -0.133 0.000 0.666 245 V HN 1.223 nan 8.190 nan 0.000 0.456 246 G N -0.072 108.339 108.800 -0.648 0.000 2.163 246 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.213 246 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.213 246 G C 0.346 175.147 174.900 -0.165 0.000 0.991 246 G CA 0.276 45.105 45.100 -0.451 0.000 0.653 246 G HN 0.798 nan 8.290 nan 0.000 0.518 247 S N -0.061 115.527 115.700 -0.186 0.000 2.659 247 S HA 0.636 5.106 4.470 -0.001 0.000 0.312 247 S C 1.345 175.870 174.600 -0.125 0.000 1.114 247 S CA 0.312 58.463 58.200 -0.082 0.000 1.063 247 S CB 1.046 64.212 63.200 -0.057 0.000 0.996 247 S HN 0.344 nan 8.310 nan 0.000 0.478 248 M N 4.436 123.983 119.600 -0.088 0.000 2.080 248 M HA -0.094 4.385 4.480 -0.001 0.000 0.260 248 M C 1.416 177.491 176.300 -0.376 0.000 1.068 248 M CA 2.198 57.374 55.300 -0.208 0.000 1.109 248 M CB -0.425 32.106 32.600 -0.115 0.000 1.342 248 M HN 0.729 nan 8.290 nan 0.000 0.405 249 V N 0.499 120.227 119.914 -0.310 0.000 2.407 249 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 249 V C 2.617 178.500 176.094 -0.351 0.000 1.055 249 V CA 1.821 63.855 62.300 -0.444 0.000 1.049 249 V CB -1.808 29.820 31.823 -0.325 0.000 0.662 249 V HN 0.602 nan 8.190 nan 0.000 0.455 250 A N -0.087 122.602 122.820 -0.218 0.000 1.873 250 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 250 A C 2.086 179.576 177.584 -0.156 0.000 1.186 250 A CA 1.771 53.724 52.037 -0.139 0.000 0.616 250 A CB -0.565 18.375 19.000 -0.099 0.000 0.823 250 A HN 0.513 nan 8.150 nan 0.000 0.442 251 D N -0.222 120.046 120.400 -0.219 0.000 2.117 251 D HA -0.095 4.545 4.640 -0.001 0.000 0.198 251 D C 2.096 178.224 176.300 -0.287 0.000 0.982 251 D CA 1.496 55.381 54.000 -0.192 0.000 0.828 251 D CB -0.198 40.541 40.800 -0.102 0.000 0.967 251 D HN 0.220 nan 8.370 nan 0.000 0.464 252 V N 0.634 120.252 119.914 -0.493 0.000 2.379 252 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 252 V C 2.307 178.253 176.094 -0.246 0.000 1.044 252 V CA 1.492 63.521 62.300 -0.453 0.000 1.036 252 V CB -0.540 30.942 31.823 -0.567 0.000 0.664 252 V HN 0.194 nan 8.190 nan 0.000 0.453 253 H N 0.767 119.644 119.070 -0.322 0.000 2.319 253 H HA -0.180 4.376 4.556 -0.001 0.000 0.299 253 H C 2.473 177.705 175.328 -0.161 0.000 1.092 253 H CA 2.360 58.324 56.048 -0.140 0.000 1.302 253 H CB -0.151 29.575 29.762 -0.059 0.000 1.373 253 H HN 0.220 nan 8.280 nan 0.000 0.497 254 R N -0.474 119.883 120.500 -0.237 0.000 2.091 254 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 254 R C 1.866 178.010 176.300 -0.261 0.000 1.136 254 R CA 2.011 57.888 56.100 -0.371 0.000 0.959 254 R CB -0.348 29.822 30.300 -0.218 0.000 0.856 254 R HN 0.420 nan 8.270 nan 0.000 0.437 255 T N 1.942 116.418 114.554 -0.130 0.000 2.684 255 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 255 T C 1.747 176.411 174.700 -0.061 0.000 1.036 255 T CA 1.312 63.391 62.100 -0.034 0.000 1.148 255 T CB -0.334 68.543 68.868 0.015 0.000 0.863 255 T HN 0.164 nan 8.240 nan 0.000 0.436 256 L N 1.313 122.465 121.223 -0.118 0.000 1.971 256 L HA -0.104 4.236 4.340 -0.001 0.000 0.215 256 L C 2.488 179.268 176.870 -0.150 0.000 1.072 256 L CA 1.730 56.501 54.840 -0.115 0.000 0.758 256 L CB -0.767 41.231 42.059 -0.101 0.000 0.889 256 L HN 0.106 nan 8.230 nan 0.000 0.433 257 V N -1.509 118.220 119.914 -0.309 0.000 2.379 257 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 257 V C 1.996 178.111 176.094 0.036 0.000 1.044 257 V CA 1.466 63.606 62.300 -0.267 0.000 1.036 257 V CB -0.707 30.781 31.823 -0.559 0.000 0.664 257 V HN 0.440 nan 8.190 nan 0.000 0.453 258 Y N 0.088 120.327 120.300 -0.101 0.000 2.481 258 Y HA 0.543 5.092 4.550 -0.001 0.000 0.258 258 Y C 1.438 177.308 175.900 -0.049 0.000 1.103 258 Y CA -0.115 57.945 58.100 -0.067 0.000 1.287 258 Y CB -0.349 38.076 38.460 -0.057 0.000 1.108 258 Y HN 0.321 nan 8.280 nan 0.000 0.529 259 G N -0.252 108.614 108.800 0.110 0.000 2.781 259 G HA2 0.341 4.300 3.960 -0.001 0.000 0.683 259 G HA3 0.341 4.300 3.960 -0.001 0.000 0.683 259 G C 0.170 175.131 174.900 0.102 0.000 1.390 259 G CA -0.229 44.918 45.100 0.078 0.000 0.850 259 G HN 1.116 nan 8.290 nan 0.000 0.557 260 G N -1.051 107.824 108.800 0.125 0.000 2.297 260 G HA2 0.441 4.400 3.960 -0.001 0.000 0.209 260 G HA3 0.441 4.400 3.960 -0.001 0.000 0.209 260 G C -0.683 174.358 174.900 0.234 0.000 1.267 260 G CA 0.104 45.327 45.100 0.206 0.000 1.127 260 G HN 2.179 nan 8.290 nan 0.000 0.498 261 I N -0.227 120.516 120.570 0.289 0.000 2.619 261 I HA 0.728 4.898 4.170 -0.001 0.000 0.292 261 I C -1.371 174.911 176.117 0.274 0.000 1.100 261 I CA -1.184 60.264 61.300 0.247 0.000 1.043 261 I CB 1.725 39.873 38.000 0.246 0.000 1.239 261 I HN 0.739 nan 8.210 nan 0.000 0.420 262 F N 8.174 128.159 119.950 0.058 0.000 2.469 262 F HA 0.759 5.285 4.527 -0.001 0.000 0.332 262 F C -1.822 173.967 175.800 -0.018 0.000 1.103 262 F CA -0.568 57.467 58.000 0.059 0.000 0.979 262 F CB 1.303 40.334 39.000 0.052 0.000 1.137 262 F HN 0.186 nan 8.300 nan 0.000 0.463 263 L N 6.899 127.668 121.223 -0.757 0.000 2.410 263 L HA 0.365 4.704 4.340 -0.001 0.000 0.270 263 L C -1.583 174.791 176.870 -0.826 0.000 0.983 263 L CA -0.703 53.723 54.840 -0.691 0.000 0.822 263 L CB 1.683 43.414 42.059 -0.546 0.000 1.285 263 L HN 0.561 nan 8.230 nan 0.000 0.409 264 Y N 4.608 124.577 120.300 -0.553 0.000 2.787 264 Y HA 0.486 5.035 4.550 -0.001 0.000 0.352 264 Y C -2.469 173.305 175.900 -0.210 0.000 1.027 264 Y CA -2.654 55.266 58.100 -0.300 0.000 1.219 264 Y CB 0.849 39.251 38.460 -0.097 0.000 1.110 264 Y HN 0.391 nan 8.280 nan 0.000 0.614 265 P HA 0.263 nan 4.420 nan 0.000 0.276 265 P C -0.562 176.785 177.300 0.078 0.000 1.261 265 P CA -0.416 62.661 63.100 -0.038 0.000 0.800 265 P CB 1.083 32.682 31.700 -0.167 0.000 1.066 266 A N 2.313 125.164 122.820 0.052 0.000 2.548 266 A HA 0.050 4.370 4.320 -0.001 0.000 0.247 266 A C 0.723 178.339 177.584 0.053 0.000 1.067 266 A CA -0.232 51.830 52.037 0.042 0.000 0.757 266 A CB -0.966 18.058 19.000 0.039 0.000 0.996 266 A HN 0.583 nan 8.150 nan 0.000 0.504 267 N N 3.738 122.422 118.700 -0.026 0.000 2.401 267 N HA 0.063 4.802 4.740 -0.001 0.000 0.255 267 N C 0.264 175.778 175.510 0.007 0.000 1.110 267 N CA -0.363 52.665 53.050 -0.038 0.000 0.949 267 N CB 1.137 39.431 38.487 -0.321 0.000 1.110 267 N HN 0.671 nan 8.380 nan 0.000 0.490 268 K N 1.243 121.676 120.400 0.056 0.000 2.385 268 K HA -0.198 4.122 4.320 -0.001 0.000 0.202 268 K C 1.293 177.912 176.600 0.032 0.000 1.044 268 K CA 1.172 57.486 56.287 0.046 0.000 0.933 268 K CB 0.133 32.665 32.500 0.053 0.000 0.744 268 K HN 0.512 nan 8.250 nan 0.000 0.479 269 K N 0.181 120.600 120.400 0.031 0.000 2.361 269 K HA 0.052 4.371 4.320 -0.001 0.000 0.196 269 K C -0.019 176.594 176.600 0.022 0.000 1.039 269 K CA 0.334 56.642 56.287 0.035 0.000 1.001 269 K CB 0.511 33.050 32.500 0.065 0.000 0.795 269 K HN -0.140 nan 8.250 nan 0.000 0.495 270 S N 1.292 116.987 115.700 -0.009 0.000 2.539 270 S HA 0.239 4.709 4.470 -0.001 0.000 0.235 270 S C -2.334 172.253 174.600 -0.021 0.000 1.326 270 S CA -1.086 57.104 58.200 -0.018 0.000 1.183 270 S CB 1.667 64.852 63.200 -0.027 0.000 1.073 270 S HN 0.043 nan 8.310 nan 0.000 0.480 271 P HA 0.115 nan 4.420 nan 0.000 0.227 271 P C 0.258 177.561 177.300 0.004 0.000 1.161 271 P CA 0.665 63.769 63.100 0.006 0.000 0.788 271 P CB 0.048 31.755 31.700 0.011 0.000 0.822 272 N N -0.457 118.237 118.700 -0.010 0.000 2.276 272 N HA 0.336 5.075 4.740 -0.001 0.000 0.212 272 N C 0.490 175.981 175.510 -0.033 0.000 1.127 272 N CA 0.267 53.308 53.050 -0.015 0.000 0.834 272 N CB 0.230 38.706 38.487 -0.018 0.000 1.014 272 N HN 0.066 nan 8.380 nan 0.000 0.491 273 G N 1.200 109.979 108.800 -0.036 0.000 2.756 273 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.678 273 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.678 273 G C 0.145 174.958 174.900 -0.144 0.000 1.349 273 G CA -0.077 44.984 45.100 -0.064 0.000 0.847 273 G HN 0.292 nan 8.290 nan 0.000 0.548 274 K N -0.877 119.333 120.400 -0.316 0.000 2.262 274 K HA 0.360 4.679 4.320 -0.001 0.000 0.200 274 K C 1.258 177.659 176.600 -0.331 0.000 1.058 274 K CA 0.005 56.055 56.287 -0.396 0.000 0.974 274 K CB -0.055 32.018 32.500 -0.712 0.000 0.910 274 K HN 0.512 nan 8.250 nan 0.000 0.484 275 L N 3.610 124.608 121.223 -0.374 0.000 2.426 275 L HA 0.190 4.529 4.340 -0.001 0.000 0.271 275 L C 0.190 176.960 176.870 -0.167 0.000 1.169 275 L CA -0.792 53.921 54.840 -0.212 0.000 0.836 275 L CB 0.624 42.612 42.059 -0.118 0.000 1.112 275 L HN 0.181 nan 8.230 nan 0.000 0.465 276 R N 2.273 122.658 120.500 -0.192 0.000 2.438 276 R HA 0.074 4.413 4.340 -0.001 0.000 0.287 276 R C 0.789 176.888 176.300 -0.336 0.000 1.077 276 R CA -0.525 55.381 56.100 -0.325 0.000 1.034 276 R CB 0.754 30.666 30.300 -0.647 0.000 0.993 276 R HN 0.507 nan 8.270 nan 0.000 0.459 277 L N 3.704 124.765 121.223 -0.270 0.000 2.027 277 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 277 L C 1.946 178.709 176.870 -0.179 0.000 1.074 277 L CA 1.764 56.501 54.840 -0.172 0.000 0.745 277 L CB -0.379 41.616 42.059 -0.107 0.000 0.898 277 L HN 0.602 nan 8.230 nan 0.000 0.433 278 L N -1.162 119.902 121.223 -0.266 0.000 2.093 278 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 278 L C 1.784 178.672 176.870 0.031 0.000 1.085 278 L CA 1.589 56.383 54.840 -0.077 0.000 0.755 278 L CB -0.568 41.494 42.059 0.004 0.000 0.904 278 L HN 0.557 nan 8.230 nan 0.000 0.435 279 Y N -3.476 116.856 120.300 0.053 0.000 2.563 279 Y HA 0.370 4.919 4.550 -0.001 0.000 0.250 279 Y C 1.447 177.373 175.900 0.044 0.000 1.126 279 Y CA -0.689 57.449 58.100 0.063 0.000 1.231 279 Y CB -0.295 38.203 38.460 0.064 0.000 1.288 279 Y HN 0.014 nan 8.280 nan 0.000 0.537 280 E N -0.098 120.080 120.200 -0.038 0.000 2.476 280 E HA 0.060 4.409 4.350 -0.001 0.000 0.193 280 E C 1.427 178.007 176.600 -0.033 0.000 0.966 280 E CA 0.825 57.220 56.400 -0.008 0.000 1.114 280 E CB -0.325 29.360 29.700 -0.025 0.000 1.151 280 E HN 0.306 nan 8.360 nan 0.000 0.487 281 C N 1.668 120.935 119.300 -0.055 0.000 2.473 281 C HA -0.062 4.397 4.460 -0.001 0.000 0.279 281 C C 2.492 177.484 174.990 0.003 0.000 1.250 281 C CA 0.997 60.003 59.018 -0.019 0.000 1.713 281 C CB -1.307 26.417 27.740 -0.027 0.000 2.066 281 C HN 0.459 nan 8.230 nan 0.000 0.474 282 N N 1.177 119.881 118.700 0.007 0.000 2.018 282 N HA -0.139 4.600 4.740 -0.001 0.000 0.196 282 N C -0.998 174.538 175.510 0.043 0.000 1.043 282 N CA 1.595 54.671 53.050 0.043 0.000 0.856 282 N CB -0.944 37.587 38.487 0.074 0.000 1.042 282 N HN 0.393 nan 8.380 nan 0.000 0.423 283 P HA -0.176 nan 4.420 nan 0.000 0.216 283 P C 1.148 178.473 177.300 0.042 0.000 1.154 283 P CA 1.375 64.462 63.100 -0.022 0.000 0.865 283 P CB 0.077 31.738 31.700 -0.065 0.000 0.789 284 M N -1.447 118.162 119.600 0.015 0.000 2.200 284 M HA -0.001 4.478 4.480 -0.001 0.000 0.265 284 M C 2.136 178.456 176.300 0.033 0.000 1.066 284 M CA 1.532 56.835 55.300 0.004 0.000 1.127 284 M CB -2.044 30.505 32.600 -0.085 0.000 1.379 284 M HN -0.121 nan 8.290 nan 0.000 0.420 285 A N -0.773 122.076 122.820 0.047 0.000 1.902 285 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 285 A C 2.211 179.842 177.584 0.077 0.000 1.181 285 A CA 1.478 53.548 52.037 0.055 0.000 0.623 285 A CB -1.120 17.915 19.000 0.058 0.000 0.818 285 A HN 0.498 nan 8.150 nan 0.000 0.443 286 Y N 0.374 120.661 120.300 -0.021 0.000 2.133 286 Y HA -0.182 4.367 4.550 -0.001 0.000 0.287 286 Y C 2.443 178.330 175.900 -0.023 0.000 1.134 286 Y CA 2.029 60.113 58.100 -0.027 0.000 1.133 286 Y CB -0.324 38.103 38.460 -0.055 0.000 0.987 286 Y HN 0.071 nan 8.280 nan 0.000 0.502 287 V N 0.378 120.342 119.914 0.082 0.000 2.250 287 V HA -0.445 3.674 4.120 -0.001 0.000 0.250 287 V C 2.455 178.524 176.094 -0.042 0.000 1.060 287 V CA 2.229 64.534 62.300 0.009 0.000 1.030 287 V CB -0.734 31.155 31.823 0.110 0.000 0.643 287 V HN 0.478 nan 8.190 nan 0.000 0.445 288 M N -0.631 118.961 119.600 -0.013 0.000 2.073 288 M HA -0.217 4.262 4.480 -0.001 0.000 0.258 288 M C 2.212 178.479 176.300 -0.054 0.000 1.070 288 M CA 1.841 57.129 55.300 -0.021 0.000 1.103 288 M CB -1.280 31.319 32.600 -0.002 0.000 1.321 288 M HN 0.465 nan 8.290 nan 0.000 0.405 289 E N -0.508 119.642 120.200 -0.083 0.000 2.072 289 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 289 E C 1.963 178.473 176.600 -0.149 0.000 0.985 289 E CA 0.742 57.081 56.400 -0.102 0.000 0.801 289 E CB 0.035 29.679 29.700 -0.094 0.000 0.750 289 E HN 0.301 nan 8.360 nan 0.000 0.452 290 K N 0.270 120.521 120.400 -0.248 0.000 2.209 290 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 290 K C 1.609 178.137 176.600 -0.121 0.000 1.048 290 K CA 0.883 57.033 56.287 -0.227 0.000 0.940 290 K CB -0.128 32.178 32.500 -0.323 0.000 0.729 290 K HN 0.055 nan 8.250 nan 0.000 0.451 291 A N -0.102 122.662 122.820 -0.093 0.000 2.307 291 A HA 0.357 4.676 4.320 -0.001 0.000 0.218 291 A C 1.187 178.747 177.584 -0.040 0.000 1.228 291 A CA 0.748 52.750 52.037 -0.057 0.000 0.857 291 A CB -0.173 18.801 19.000 -0.044 0.000 0.897 291 A HN 0.330 nan 8.150 nan 0.000 0.495 292 G N -1.871 106.902 108.800 -0.043 0.000 2.141 292 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.242 292 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.242 292 G C 0.658 175.550 174.900 -0.013 0.000 0.982 292 G CA 0.293 45.378 45.100 -0.025 0.000 0.662 292 G HN 1.317 nan 8.290 nan 0.000 0.527 293 G N -1.142 107.648 108.800 -0.018 0.000 2.557 293 G HA2 0.792 4.752 3.960 -0.001 0.000 0.302 293 G HA3 0.792 4.752 3.960 -0.001 0.000 0.302 293 G C -0.149 174.749 174.900 -0.003 0.000 1.311 293 G CA -0.796 44.303 45.100 -0.003 0.000 1.030 293 G HN 0.400 nan 8.290 nan 0.000 0.509 294 M N -0.593 119.011 119.600 0.007 0.000 2.619 294 M HA 0.635 5.114 4.480 -0.001 0.000 0.297 294 M C -0.763 175.540 176.300 0.004 0.000 1.229 294 M CA -0.812 54.491 55.300 0.005 0.000 0.860 294 M CB 2.875 35.481 32.600 0.010 0.000 1.741 294 M HN 0.650 nan 8.290 nan 0.000 0.462 295 A N 1.218 124.038 122.820 0.000 0.000 2.429 295 A HA 0.725 5.045 4.320 -0.001 0.000 0.289 295 A C -0.989 176.585 177.584 -0.015 0.000 1.043 295 A CA -0.563 51.472 52.037 -0.002 0.000 0.722 295 A CB 1.771 20.780 19.000 0.014 0.000 1.243 295 A HN 0.726 nan 8.150 nan 0.000 0.415 296 T N 0.060 114.588 114.554 -0.043 0.000 2.916 296 T HA 0.573 4.922 4.350 -0.001 0.000 0.292 296 T C 1.210 175.860 174.700 -0.082 0.000 1.055 296 T CA 0.474 62.538 62.100 -0.060 0.000 1.009 296 T CB 1.432 70.259 68.868 -0.068 0.000 1.118 296 T HN 1.245 nan 8.240 nan 0.000 0.497 297 T N -0.263 114.240 114.554 -0.085 0.000 3.129 297 T HA 0.391 4.740 4.350 -0.001 0.000 0.251 297 T C 1.616 176.222 174.700 -0.157 0.000 1.117 297 T CA 1.032 63.077 62.100 -0.092 0.000 1.034 297 T CB -0.220 68.614 68.868 -0.056 0.000 0.968 297 T HN 1.429 nan 8.240 nan 0.000 0.526 298 G N 1.780 110.436 108.800 -0.241 0.000 2.399 298 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 298 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 298 G C 0.846 175.315 174.900 -0.718 0.000 1.096 298 G CA 0.529 45.257 45.100 -0.621 0.000 0.650 298 G HN 0.625 nan 8.290 nan 0.000 0.512 299 K N 1.528 121.741 120.400 -0.312 0.000 2.141 299 K HA 0.223 4.542 4.320 -0.001 0.000 0.202 299 K C 0.902 177.471 176.600 -0.051 0.000 1.045 299 K CA 1.417 57.647 56.287 -0.095 0.000 0.971 299 K CB 0.057 32.563 32.500 0.010 0.000 0.795 299 K HN 0.674 nan 8.250 nan 0.000 0.459 300 E N -0.629 119.539 120.200 -0.054 0.000 2.433 300 E HA 0.457 4.806 4.350 -0.001 0.000 0.278 300 E C -1.526 175.058 176.600 -0.027 0.000 0.976 300 E CA -1.118 55.267 56.400 -0.025 0.000 0.793 300 E CB 1.271 30.967 29.700 -0.006 0.000 1.311 300 E HN 0.108 nan 8.360 nan 0.000 0.460 301 A N 1.279 124.093 122.820 -0.010 0.000 2.540 301 A HA 0.140 4.459 4.320 -0.001 0.000 0.239 301 A C 1.243 178.830 177.584 0.004 0.000 1.061 301 A CA -0.146 51.890 52.037 -0.002 0.000 0.758 301 A CB 0.227 19.235 19.000 0.012 0.000 0.991 301 A HN 0.521 nan 8.150 nan 0.000 0.502 302 V N 3.215 123.131 119.914 0.004 0.000 2.324 302 V HA -0.287 3.832 4.120 -0.001 0.000 0.250 302 V C 2.235 178.348 176.094 0.032 0.000 1.060 302 V CA 2.396 64.703 62.300 0.011 0.000 1.042 302 V CB -0.871 30.961 31.823 0.015 0.000 0.650 302 V HN 0.806 nan 8.190 nan 0.000 0.450 303 L N -0.368 120.884 121.223 0.049 0.000 2.551 303 L HA -0.045 4.295 4.340 -0.001 0.000 0.228 303 L C 1.717 178.628 176.870 0.068 0.000 1.153 303 L CA 0.734 55.621 54.840 0.078 0.000 0.851 303 L CB -0.438 41.685 42.059 0.107 0.000 0.959 303 L HN 0.341 nan 8.230 nan 0.000 0.451 304 D N -0.687 119.740 120.400 0.044 0.000 2.354 304 D HA 0.050 4.690 4.640 -0.001 0.000 0.209 304 D C 0.748 177.062 176.300 0.023 0.000 1.015 304 D CA 0.285 54.305 54.000 0.035 0.000 0.867 304 D CB 0.489 41.304 40.800 0.026 0.000 0.933 304 D HN -0.017 nan 8.370 nan 0.000 0.520 305 V N 2.163 122.087 119.914 0.018 0.000 2.540 305 V HA -0.070 4.050 4.120 -0.001 0.000 0.297 305 V C 0.611 176.707 176.094 0.004 0.000 1.024 305 V CA 0.003 62.307 62.300 0.007 0.000 1.105 305 V CB 0.477 32.299 31.823 -0.002 0.000 0.938 305 V HN -0.051 nan 8.190 nan 0.000 0.482 306 I N 9.027 129.595 120.570 -0.003 0.000 2.301 306 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 306 I C -1.716 174.386 176.117 -0.024 0.000 1.046 306 I CA -1.564 59.727 61.300 -0.014 0.000 1.282 306 I CB 1.038 39.031 38.000 -0.012 0.000 1.409 306 I HN 0.503 nan 8.210 nan 0.000 0.484 307 P HA 0.175 nan 4.420 nan 0.000 0.274 307 P C 0.377 177.651 177.300 -0.044 0.000 1.231 307 P CA -0.262 62.811 63.100 -0.045 0.000 0.790 307 P CB 0.862 32.524 31.700 -0.063 0.000 0.951 308 T N -3.402 111.130 114.554 -0.037 0.000 2.975 308 T HA 0.222 4.571 4.350 -0.001 0.000 0.257 308 T C 0.158 174.840 174.700 -0.031 0.000 1.003 308 T CA 0.086 62.168 62.100 -0.030 0.000 0.932 308 T CB 0.222 69.079 68.868 -0.018 0.000 1.087 308 T HN 0.329 nan 8.240 nan 0.000 0.512 309 D N 0.562 120.939 120.400 -0.039 0.000 2.934 309 D HA 0.324 4.964 4.640 -0.001 0.000 0.230 309 D C 1.033 177.286 176.300 -0.079 0.000 1.204 309 D CA -0.426 53.550 54.000 -0.040 0.000 0.873 309 D CB 2.668 43.462 40.800 -0.011 0.000 1.645 309 D HN 0.240 nan 8.370 nan 0.000 0.502 310 I N 0.082 120.569 120.570 -0.137 0.000 2.394 310 I HA -0.123 4.047 4.170 -0.001 0.000 0.251 310 I C 0.976 176.915 176.117 -0.298 0.000 1.136 310 I CA 1.110 62.264 61.300 -0.244 0.000 1.425 310 I CB -0.098 37.702 38.000 -0.334 0.000 1.079 310 I HN 0.254 nan 8.210 nan 0.000 0.425 311 H N 2.447 121.535 119.070 0.030 0.000 2.487 311 H HA 0.240 4.795 4.556 -0.001 0.000 0.290 311 H C 0.291 175.583 175.328 -0.060 0.000 1.081 311 H CA -0.310 55.746 56.048 0.014 0.000 1.116 311 H CB -0.234 29.562 29.762 0.056 0.000 1.560 311 H HN 0.625 nan 8.280 nan 0.000 0.548 312 Q N 1.163 120.956 119.800 -0.010 0.000 2.421 312 Q HA 0.208 4.548 4.340 -0.001 0.000 0.255 312 Q C -0.387 175.568 176.000 -0.074 0.000 1.013 312 Q CA -0.135 55.650 55.803 -0.030 0.000 0.895 312 Q CB 1.326 30.043 28.738 -0.036 0.000 1.271 312 Q HN 0.204 nan 8.270 nan 0.000 0.460 313 R N 0.473 120.935 120.500 -0.063 0.000 2.674 313 R HA 0.812 5.151 4.340 -0.001 0.000 0.266 313 R C -1.062 175.194 176.300 -0.073 0.000 1.016 313 R CA -0.504 55.544 56.100 -0.086 0.000 1.062 313 R CB 1.869 32.121 30.300 -0.081 0.000 1.142 313 R HN 0.793 nan 8.270 nan 0.000 0.517 314 A N 1.858 124.631 122.820 -0.079 0.000 2.515 314 A HA 0.617 4.936 4.320 -0.001 0.000 0.298 314 A C -2.703 174.853 177.584 -0.047 0.000 1.059 314 A CA -1.835 50.170 52.037 -0.053 0.000 0.698 314 A CB 1.709 20.681 19.000 -0.046 0.000 1.289 314 A HN 0.384 nan 8.150 nan 0.000 0.404 315 P HA 0.421 nan 4.420 nan 0.000 0.274 315 P C -0.790 176.495 177.300 -0.024 0.000 1.231 315 P CA -0.240 62.849 63.100 -0.017 0.000 0.790 315 P CB 1.171 32.862 31.700 -0.014 0.000 0.951 316 V N 3.592 123.496 119.914 -0.015 0.000 2.777 316 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 316 V C -1.467 174.578 176.094 -0.081 0.000 1.112 316 V CA -0.623 61.673 62.300 -0.006 0.000 0.917 316 V CB 1.549 33.428 31.823 0.092 0.000 1.018 316 V HN 0.263 nan 8.190 nan 0.000 0.426 317 I N 7.565 128.053 120.570 -0.137 0.000 2.534 317 I HA 0.731 4.900 4.170 -0.001 0.000 0.288 317 I C -0.803 175.251 176.117 -0.105 0.000 1.077 317 I CA -0.289 60.862 61.300 -0.249 0.000 1.051 317 I CB 1.830 39.468 38.000 -0.605 0.000 1.234 317 I HN 0.684 nan 8.210 nan 0.000 0.425 318 L N 4.074 125.298 121.223 0.001 0.000 2.479 318 L HA 1.169 5.509 4.340 -0.001 0.000 0.255 318 L C -0.076 176.840 176.870 0.076 0.000 1.026 318 L CA -0.281 54.587 54.840 0.048 0.000 0.842 318 L CB 1.653 43.764 42.059 0.085 0.000 1.444 318 L HN 0.799 nan 8.230 nan 0.000 0.409 319 G N -0.617 108.217 108.800 0.058 0.000 2.260 319 G HA2 0.174 4.134 3.960 -0.001 0.000 0.250 319 G HA3 0.174 4.134 3.960 -0.001 0.000 0.250 319 G C -1.076 173.861 174.900 0.062 0.000 1.340 319 G CA -0.372 44.772 45.100 0.073 0.000 1.056 319 G HN 0.841 nan 8.290 nan 0.000 0.471 320 S N 2.866 118.616 115.700 0.084 0.000 2.558 320 S HA 0.339 4.809 4.470 -0.001 0.000 0.288 320 S C -0.744 173.901 174.600 0.075 0.000 1.318 320 S CA 0.209 58.456 58.200 0.078 0.000 1.056 320 S CB 1.577 64.837 63.200 0.101 0.000 0.853 320 S HN 0.529 nan 8.310 nan 0.000 0.505 321 P HA -0.085 nan 4.420 nan 0.000 0.216 321 P C 0.630 177.971 177.300 0.070 0.000 1.153 321 P CA 1.032 64.163 63.100 0.051 0.000 0.844 321 P CB 0.076 31.797 31.700 0.036 0.000 0.787 322 D N -0.241 120.209 120.400 0.083 0.000 2.178 322 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 322 D C 1.695 178.082 176.300 0.146 0.000 0.980 322 D CA 1.004 55.066 54.000 0.104 0.000 0.842 322 D CB -0.578 40.285 40.800 0.105 0.000 0.948 322 D HN 0.158 nan 8.370 nan 0.000 0.472 323 D N -0.202 120.303 120.400 0.175 0.000 2.084 323 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 323 D C 2.337 178.729 176.300 0.152 0.000 0.985 323 D CA 0.578 54.722 54.000 0.240 0.000 0.826 323 D CB -0.232 40.748 40.800 0.299 0.000 0.978 323 D HN 0.069 nan 8.370 nan 0.000 0.456 324 V N 1.508 121.472 119.914 0.083 0.000 2.295 324 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 324 V C 2.755 178.890 176.094 0.068 0.000 1.049 324 V CA 1.156 63.471 62.300 0.026 0.000 1.024 324 V CB -0.585 31.245 31.823 0.011 0.000 0.648 324 V HN 0.147 nan 8.190 nan 0.000 0.447 325 L N -0.124 121.142 121.223 0.071 0.000 2.042 325 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 325 L C 2.660 179.575 176.870 0.076 0.000 1.076 325 L CA 2.148 57.028 54.840 0.066 0.000 0.749 325 L CB -0.555 41.539 42.059 0.059 0.000 0.893 325 L HN 0.431 nan 8.230 nan 0.000 0.432 326 E N -0.197 120.073 120.200 0.116 0.000 2.085 326 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 326 E C 2.115 178.796 176.600 0.134 0.000 0.994 326 E CA 1.606 58.102 56.400 0.159 0.000 0.801 326 E CB -0.133 29.727 29.700 0.267 0.000 0.743 326 E HN 0.447 nan 8.360 nan 0.000 0.453 327 F N 0.797 120.640 119.950 -0.177 0.000 2.206 327 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 327 F C 1.804 177.528 175.800 -0.127 0.000 1.090 327 F CA 1.004 58.751 58.000 -0.421 0.000 1.323 327 F CB -0.051 38.428 39.000 -0.869 0.000 1.028 327 F HN -0.022 nan 8.300 nan 0.000 0.492 328 L N 0.297 121.475 121.223 -0.076 0.000 2.141 328 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 328 L C 2.560 179.391 176.870 -0.065 0.000 1.094 328 L CA 1.275 56.062 54.840 -0.088 0.000 0.763 328 L CB -0.667 41.404 42.059 0.020 0.000 0.908 328 L HN 0.126 nan 8.230 nan 0.000 0.437 329 K N 0.100 120.475 120.400 -0.042 0.000 2.002 329 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 329 K C 2.034 178.604 176.600 -0.050 0.000 1.048 329 K CA 1.534 57.808 56.287 -0.022 0.000 0.930 329 K CB -0.019 32.486 32.500 0.010 0.000 0.714 329 K HN 0.067 nan 8.250 nan 0.000 0.438 330 V N 0.563 120.428 119.914 -0.082 0.000 2.295 330 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 330 V C 2.072 178.117 176.094 -0.082 0.000 1.049 330 V CA 1.929 64.194 62.300 -0.059 0.000 1.024 330 V CB -0.654 31.159 31.823 -0.017 0.000 0.648 330 V HN 0.378 nan 8.190 nan 0.000 0.447 331 Y N 1.126 121.142 120.300 -0.472 0.000 2.193 331 Y HA -0.285 4.265 4.550 -0.001 0.000 0.285 331 Y C 2.434 178.249 175.900 -0.141 0.000 1.166 331 Y CA 2.288 60.150 58.100 -0.395 0.000 1.181 331 Y CB 0.016 38.145 38.460 -0.552 0.000 0.976 331 Y HN 0.340 nan 8.280 nan 0.000 0.520 332 E N -0.378 119.811 120.200 -0.019 0.000 2.250 332 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 332 E C 2.101 178.648 176.600 -0.089 0.000 0.986 332 E CA 0.433 56.817 56.400 -0.027 0.000 0.849 332 E CB -0.040 29.678 29.700 0.029 0.000 0.797 332 E HN 0.327 nan 8.360 nan 0.000 0.482 333 K N 0.497 120.831 120.400 -0.110 0.000 2.026 333 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 333 K C 1.148 177.586 176.600 -0.271 0.000 1.048 333 K CA 1.191 57.365 56.287 -0.188 0.000 0.929 333 K CB -0.083 32.278 32.500 -0.232 0.000 0.713 333 K HN 0.293 nan 8.250 nan 0.000 0.439 334 H N 0.416 119.377 119.070 -0.181 0.000 2.574 334 H HA -0.007 4.549 4.556 -0.001 0.000 0.277 334 H C 1.320 176.495 175.328 -0.255 0.000 1.058 334 H CA 0.778 56.703 56.048 -0.206 0.000 1.171 334 H CB 0.206 29.828 29.762 -0.233 0.000 1.304 334 H HN 0.414 nan 8.280 nan 0.000 0.620 335 S N -0.424 115.182 115.700 -0.157 0.000 2.557 335 S HA -0.301 4.168 4.470 -0.001 0.000 0.240 335 S C 0.548 174.994 174.600 -0.256 0.000 1.210 335 S CA 1.907 60.016 58.200 -0.151 0.000 2.526 335 S CB -1.223 61.915 63.200 -0.104 0.000 1.373 335 S HN 0.972 nan 8.310 nan 0.000 0.497 336 A N 0.000 122.557 122.820 -0.438 0.000 2.254 336 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486