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 2wbd_1_G 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 0.000 176.322 176.300 0.036 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.821 40.800 0.035 0.000 0.688 10 V N 2.674 122.612 119.914 0.039 0.000 2.470 10 V HA 0.284 4.404 4.120 -0.000 0.000 0.276 10 V C -0.218 175.921 176.094 0.074 0.000 1.040 10 V CA 0.170 62.498 62.300 0.047 0.000 1.008 10 V CB 0.481 32.328 31.823 0.041 0.000 0.990 10 V HN 0.416 nan 8.190 nan 0.000 0.477 11 N N 3.789 122.547 118.700 0.096 0.000 2.417 11 N HA 0.610 5.350 4.740 -0.000 0.000 0.300 11 N C -0.338 175.297 175.510 0.209 0.000 1.102 11 N CA -0.088 53.058 53.050 0.160 0.000 0.886 11 N CB 2.162 40.766 38.487 0.195 0.000 1.203 11 N HN 0.865 nan 8.380 nan 0.000 0.496 12 T N -0.866 113.831 114.554 0.238 0.000 2.926 12 T HA 0.279 4.629 4.350 -0.000 0.000 0.289 12 T C 1.138 175.962 174.700 0.206 0.000 1.054 12 T CA -0.708 61.531 62.100 0.232 0.000 1.015 12 T CB 1.097 70.043 68.868 0.130 0.000 1.167 12 T HN 0.143 nan 8.240 nan 0.000 0.526 13 L N 1.302 122.480 121.223 -0.075 0.000 2.042 13 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 13 L C 2.384 179.175 176.870 -0.131 0.000 1.076 13 L CA 2.262 56.778 54.840 -0.540 0.000 0.749 13 L CB -1.921 39.669 42.059 -0.781 0.000 0.893 13 L HN 0.982 nan 8.230 nan 0.000 0.432 14 T N -0.174 114.357 114.554 -0.038 0.000 2.701 14 T HA -0.200 4.150 4.350 -0.000 0.000 0.263 14 T C 1.945 176.664 174.700 0.032 0.000 1.040 14 T CA 1.574 63.669 62.100 -0.008 0.000 1.147 14 T CB -0.216 68.652 68.868 0.000 0.000 0.865 14 T HN 0.362 nan 8.240 nan 0.000 0.426 15 R N 0.209 120.752 120.500 0.071 0.000 2.080 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 15 R C 2.267 178.634 176.300 0.111 0.000 1.137 15 R CA 1.754 57.904 56.100 0.082 0.000 0.943 15 R CB -0.684 29.677 30.300 0.101 0.000 0.846 15 R HN 0.405 nan 8.270 nan 0.000 0.431 16 F N 0.749 120.730 119.950 0.051 0.000 2.115 16 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 16 F C 1.921 177.744 175.800 0.038 0.000 1.092 16 F CA 1.790 59.843 58.000 0.088 0.000 1.245 16 F CB -0.200 38.937 39.000 0.230 0.000 0.995 16 F HN -0.108 nan 8.300 nan 0.000 0.481 17 V N 0.386 120.323 119.914 0.039 0.000 2.346 17 V HA -0.297 3.822 4.120 -0.000 0.000 0.244 17 V C 2.367 178.394 176.094 -0.111 0.000 1.037 17 V CA 2.101 64.362 62.300 -0.066 0.000 1.029 17 V CB -0.425 31.392 31.823 -0.009 0.000 0.663 17 V HN 0.367 nan 8.190 nan 0.000 0.454 18 M N -0.377 119.185 119.600 -0.064 0.000 2.144 18 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 18 M C 2.165 178.416 176.300 -0.082 0.000 1.067 18 M CA 2.096 57.361 55.300 -0.059 0.000 1.095 18 M CB -0.398 32.183 32.600 -0.031 0.000 1.365 18 M HN 0.438 nan 8.290 nan 0.000 0.406 19 E N 0.395 120.528 120.200 -0.112 0.000 2.015 19 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 19 E C 1.812 178.307 176.600 -0.174 0.000 0.991 19 E CA 1.098 57.421 56.400 -0.128 0.000 0.802 19 E CB 0.104 29.730 29.700 -0.124 0.000 0.759 19 E HN 0.357 nan 8.360 nan 0.000 0.447 20 E N -0.206 119.813 120.200 -0.300 0.000 2.267 20 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 20 E C 1.907 178.419 176.600 -0.145 0.000 0.998 20 E CA 0.975 57.216 56.400 -0.266 0.000 0.830 20 E CB -0.242 29.208 29.700 -0.417 0.000 0.751 20 E HN 0.457 nan 8.360 nan 0.000 0.491 21 G N 0.998 109.725 108.800 -0.122 0.000 2.394 21 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 21 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 21 G C 1.707 176.578 174.900 -0.048 0.000 1.165 21 G CA 0.108 45.168 45.100 -0.068 0.000 0.784 21 G HN 0.154 nan 8.290 nan 0.000 0.535 22 R N 0.290 120.757 120.500 -0.054 0.000 2.092 22 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 22 R C 2.574 178.853 176.300 -0.036 0.000 1.119 22 R CA 0.976 57.053 56.100 -0.038 0.000 0.970 22 R CB -0.222 30.056 30.300 -0.037 0.000 0.864 22 R HN 0.262 nan 8.270 nan 0.000 0.440 23 K N 0.569 120.939 120.400 -0.050 0.000 2.001 23 K HA -0.148 4.171 4.320 -0.000 0.000 0.214 23 K C 2.077 178.661 176.600 -0.027 0.000 1.050 23 K CA 1.754 58.016 56.287 -0.041 0.000 0.934 23 K CB -0.219 32.248 32.500 -0.055 0.000 0.718 23 K HN 0.135 nan 8.250 nan 0.000 0.443 24 A N 0.714 123.517 122.820 -0.028 0.000 2.121 24 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 24 A C 0.503 178.085 177.584 -0.004 0.000 1.154 24 A CA 0.795 52.826 52.037 -0.011 0.000 0.679 24 A CB -0.274 18.722 19.000 -0.006 0.000 0.795 24 A HN 0.422 nan 8.150 nan 0.000 0.458 25 R N -1.541 118.953 120.500 -0.009 0.000 3.422 25 R HA -0.157 4.183 4.340 -0.000 0.000 0.267 25 R C 0.639 176.942 176.300 0.005 0.000 1.074 25 R CA 0.188 56.285 56.100 -0.004 0.000 0.718 25 R CB -2.167 28.131 30.300 -0.003 0.000 1.157 25 R HN 0.677 nan 8.270 nan 0.000 0.440 26 G N -0.935 107.871 108.800 0.010 0.000 2.543 26 G HA2 0.276 4.236 3.960 -0.000 0.000 0.290 26 G HA3 0.276 4.236 3.960 -0.000 0.000 0.290 26 G C 1.187 176.100 174.900 0.023 0.000 1.310 26 G CA 0.042 45.156 45.100 0.025 0.000 1.025 26 G HN 0.240 nan 8.290 nan 0.000 0.502 27 T N -3.772 110.803 114.554 0.035 0.000 2.951 27 T HA 0.255 4.605 4.350 -0.000 0.000 0.268 27 T C 1.771 176.487 174.700 0.026 0.000 1.073 27 T CA 1.405 63.522 62.100 0.029 0.000 1.134 27 T CB -0.068 68.821 68.868 0.036 0.000 0.884 27 T HN 2.130 nan 8.240 nan 0.000 0.479 28 G N 0.629 109.450 108.800 0.035 0.000 2.184 28 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 28 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 28 G C 0.507 175.431 174.900 0.040 0.000 0.995 28 G CA 0.509 45.621 45.100 0.021 0.000 0.651 28 G HN 0.563 nan 8.290 nan 0.000 0.511 29 E N -0.498 119.758 120.200 0.094 0.000 2.072 29 E HA 0.055 4.404 4.350 -0.000 0.000 0.190 29 E C 2.429 179.097 176.600 0.113 0.000 0.982 29 E CA 1.290 57.783 56.400 0.155 0.000 0.803 29 E CB -0.094 29.759 29.700 0.255 0.000 0.755 29 E HN 0.426 nan 8.360 nan 0.000 0.453 30 L N 0.708 121.966 121.223 0.059 0.000 2.083 30 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 30 L C 2.228 179.007 176.870 -0.151 0.000 1.083 30 L CA 1.908 56.612 54.840 -0.226 0.000 0.752 30 L CB -0.799 41.133 42.059 -0.212 0.000 0.899 30 L HN 0.129 nan 8.230 nan 0.000 0.433 31 T N -0.883 113.628 114.554 -0.072 0.000 2.708 31 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 31 T C 1.825 176.483 174.700 -0.069 0.000 1.037 31 T CA 1.780 63.838 62.100 -0.069 0.000 1.146 31 T CB -0.115 68.726 68.868 -0.046 0.000 0.865 31 T HN 0.429 nan 8.240 nan 0.000 0.435 32 Q N 0.306 120.082 119.800 -0.040 0.000 2.077 32 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 32 Q C 2.324 178.290 176.000 -0.058 0.000 0.989 32 Q CA 1.387 57.172 55.803 -0.029 0.000 0.853 32 Q CB -0.386 28.360 28.738 0.013 0.000 0.907 32 Q HN 0.448 nan 8.270 nan 0.000 0.418 33 L N 0.179 121.354 121.223 -0.081 0.000 2.012 33 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 33 L C 2.041 178.799 176.870 -0.188 0.000 1.073 33 L CA 1.290 56.054 54.840 -0.126 0.000 0.748 33 L CB -0.125 41.821 42.059 -0.189 0.000 0.891 33 L HN 0.282 nan 8.230 nan 0.000 0.431 34 L N -0.016 121.083 121.223 -0.207 0.000 2.056 34 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 34 L C 2.365 179.100 176.870 -0.224 0.000 1.078 34 L CA 1.686 56.376 54.840 -0.250 0.000 0.749 34 L CB -0.772 41.163 42.059 -0.207 0.000 0.901 34 L HN 0.460 nan 8.230 nan 0.000 0.433 35 N N -0.431 118.178 118.700 -0.152 0.000 2.104 35 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 35 N C 1.820 177.265 175.510 -0.109 0.000 1.024 35 N CA 1.933 54.914 53.050 -0.114 0.000 0.853 35 N CB -0.075 38.368 38.487 -0.072 0.000 1.008 35 N HN 0.110 nan 8.380 nan 0.000 0.424 36 S N -0.184 115.449 115.700 -0.112 0.000 2.348 36 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 36 S C 1.681 176.188 174.600 -0.154 0.000 1.033 36 S CA 0.944 59.080 58.200 -0.106 0.000 1.010 36 S CB -0.619 62.528 63.200 -0.087 0.000 0.891 36 S HN 0.368 nan 8.310 nan 0.000 0.442 37 L N 1.871 122.953 121.223 -0.235 0.000 1.978 37 L HA -0.187 4.153 4.340 -0.000 0.000 0.218 37 L C 2.665 179.379 176.870 -0.260 0.000 1.075 37 L CA 2.155 56.797 54.840 -0.329 0.000 0.767 37 L CB -1.292 40.447 42.059 -0.533 0.000 0.890 37 L HN 0.566 nan 8.230 nan 0.000 0.434 38 C N -1.216 117.930 119.300 -0.257 0.000 2.403 38 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 38 C C 2.700 177.708 174.990 0.031 0.000 1.248 38 C CA 1.826 60.753 59.018 -0.151 0.000 1.762 38 C CB -1.315 26.303 27.740 -0.204 0.000 2.014 38 C HN 0.689 nan 8.230 nan 0.000 0.486 39 T N 0.835 115.377 114.554 -0.021 0.000 2.777 39 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 39 T C 2.234 176.933 174.700 -0.000 0.000 1.040 39 T CA 1.826 63.928 62.100 0.004 0.000 1.141 39 T CB -0.587 68.268 68.868 -0.022 0.000 0.868 39 T HN 0.763 nan 8.240 nan 0.000 0.444 40 A N 1.056 123.850 122.820 -0.044 0.000 1.883 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 40 A C 2.568 180.155 177.584 0.005 0.000 1.186 40 A CA 1.507 53.513 52.037 -0.051 0.000 0.624 40 A CB -1.183 17.746 19.000 -0.119 0.000 0.822 40 A HN 0.336 nan 8.150 nan 0.000 0.444 41 V N 0.328 120.270 119.914 0.047 0.000 2.380 41 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 41 V C 2.463 178.715 176.094 0.263 0.000 1.063 41 V CA 2.494 64.915 62.300 0.202 0.000 1.055 41 V CB -0.686 31.249 31.823 0.186 0.000 0.657 41 V HN 0.577 nan 8.190 nan 0.000 0.455 42 K N -0.083 120.435 120.400 0.196 0.000 2.148 42 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 42 K C 2.246 178.853 176.600 0.012 0.000 1.050 42 K CA 1.320 57.659 56.287 0.086 0.000 0.942 42 K CB -0.308 32.204 32.500 0.020 0.000 0.724 42 K HN 0.495 nan 8.250 nan 0.000 0.446 43 A N 1.227 124.046 122.820 -0.001 0.000 1.968 43 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 43 A C 2.056 179.595 177.584 -0.075 0.000 1.169 43 A CA 0.954 52.968 52.037 -0.038 0.000 0.638 43 A CB -0.372 18.607 19.000 -0.035 0.000 0.812 43 A HN 0.125 nan 8.150 nan 0.000 0.446 44 I N -0.940 119.574 120.570 -0.093 0.000 2.233 44 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 44 I C 2.835 178.714 176.117 -0.396 0.000 1.093 44 I CA 1.399 62.569 61.300 -0.217 0.000 1.380 44 I CB -0.231 37.657 38.000 -0.187 0.000 1.067 44 I HN 0.390 nan 8.210 nan 0.000 0.413 45 S N 0.004 115.478 115.700 -0.378 0.000 2.359 45 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 45 S C 2.325 176.832 174.600 -0.155 0.000 1.035 45 S CA 2.186 60.203 58.200 -0.304 0.000 1.018 45 S CB -0.459 62.775 63.200 0.057 0.000 0.876 45 S HN 0.494 nan 8.310 nan 0.000 0.448 46 S N 0.780 116.419 115.700 -0.101 0.000 2.374 46 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 46 S C 2.041 176.595 174.600 -0.077 0.000 1.037 46 S CA 1.681 59.838 58.200 -0.071 0.000 1.024 46 S CB -0.837 62.328 63.200 -0.058 0.000 0.861 46 S HN 0.733 nan 8.310 nan 0.000 0.456 47 A N 0.355 123.114 122.820 -0.102 0.000 1.929 47 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 47 A C 2.363 179.892 177.584 -0.091 0.000 1.176 47 A CA 1.403 53.389 52.037 -0.085 0.000 0.628 47 A CB -0.812 18.135 19.000 -0.088 0.000 0.816 47 A HN 0.462 nan 8.150 nan 0.000 0.444 48 V N -0.281 119.539 119.914 -0.157 0.000 2.453 48 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 48 V C 2.457 178.511 176.094 -0.068 0.000 1.048 48 V CA 1.931 64.145 62.300 -0.143 0.000 1.049 48 V CB -0.650 30.995 31.823 -0.297 0.000 0.672 48 V HN 0.428 nan 8.190 nan 0.000 0.457 49 R N 0.209 120.672 120.500 -0.062 0.000 2.339 49 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 49 R C 0.671 176.962 176.300 -0.016 0.000 1.018 49 R CA 0.142 56.228 56.100 -0.023 0.000 1.036 49 R CB -0.183 30.107 30.300 -0.016 0.000 0.899 49 R HN 0.262 nan 8.270 nan 0.000 0.473 50 K N -1.790 118.598 120.400 -0.020 0.000 3.299 50 K HA -0.137 4.183 4.320 -0.000 0.000 0.284 50 K C -0.693 175.912 176.600 0.008 0.000 1.235 50 K CA 0.852 57.139 56.287 -0.000 0.000 0.833 50 K CB -2.439 30.065 32.500 0.007 0.000 1.330 50 K HN 0.301 nan 8.250 nan 0.000 0.510 51 A N 0.308 123.126 122.820 -0.004 0.000 2.491 51 A HA 0.480 4.800 4.320 -0.000 0.000 0.261 51 A C 1.525 179.119 177.584 0.016 0.000 1.101 51 A CA 1.282 53.321 52.037 0.003 0.000 0.772 51 A CB 0.027 19.018 19.000 -0.016 0.000 1.043 51 A HN 1.206 nan 8.150 nan 0.000 0.501 52 G N 1.955 110.786 108.800 0.052 0.000 2.157 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 52 G C 0.855 175.851 174.900 0.160 0.000 0.979 52 G CA 0.278 45.439 45.100 0.102 0.000 0.650 52 G HN 0.919 nan 8.290 nan 0.000 0.529 53 I N 0.574 121.217 120.570 0.123 0.000 2.423 53 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 53 I C 2.791 179.042 176.117 0.223 0.000 1.151 53 I CA 1.939 63.335 61.300 0.161 0.000 1.421 53 I CB -0.269 37.795 38.000 0.107 0.000 1.079 53 I HN 0.409 nan 8.210 nan 0.000 0.431 54 A N -0.188 122.727 122.820 0.158 0.000 1.972 54 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 54 A C 2.080 179.709 177.584 0.075 0.000 1.169 54 A CA 1.353 53.450 52.037 0.100 0.000 0.635 54 A CB -0.868 18.141 19.000 0.015 0.000 0.810 54 A HN 0.535 nan 8.150 nan 0.000 0.446 55 H N -0.990 118.125 119.070 0.074 0.000 2.395 55 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 55 H C 2.014 177.366 175.328 0.040 0.000 1.070 55 H CA 1.147 57.222 56.048 0.046 0.000 1.356 55 H CB -0.120 29.657 29.762 0.025 0.000 1.401 55 H HN 0.269 nan 8.280 nan 0.000 0.524 56 L N 0.396 121.726 121.223 0.178 0.000 2.043 56 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 56 L C 1.444 178.273 176.870 -0.067 0.000 1.075 56 L CA 1.780 56.650 54.840 0.050 0.000 0.752 56 L CB -0.873 41.236 42.059 0.084 0.000 0.891 56 L HN 0.311 nan 8.230 nan 0.000 0.432 57 Y N -0.415 119.892 120.300 0.011 0.000 2.470 57 Y HA 0.253 4.803 4.550 -0.000 0.000 0.284 57 Y C 1.431 177.319 175.900 -0.019 0.000 1.188 57 Y CA 0.448 58.545 58.100 -0.004 0.000 1.269 57 Y CB -0.141 38.315 38.460 -0.006 0.000 1.094 57 Y HN 0.357 nan 8.280 nan 0.000 0.518 58 G N 0.809 109.639 108.800 0.050 0.000 2.325 58 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 58 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 58 G C 0.845 175.733 174.900 -0.020 0.000 1.108 58 G CA 0.355 45.458 45.100 0.005 0.000 0.881 58 G HN 0.546 nan 8.290 nan 0.000 0.494 59 I N -0.708 119.816 120.570 -0.077 0.000 2.546 59 I HA 0.228 4.398 4.170 -0.000 0.000 0.255 59 I C 2.231 178.274 176.117 -0.123 0.000 1.163 59 I CA 1.779 63.005 61.300 -0.124 0.000 1.457 59 I CB 0.115 37.987 38.000 -0.214 0.000 1.092 59 I HN 0.478 nan 8.210 nan 0.000 0.434 60 A N 0.142 122.889 122.820 -0.122 0.000 2.503 60 A HA 0.601 4.921 4.320 -0.000 0.000 0.263 60 A C 0.691 178.261 177.584 -0.023 0.000 1.258 60 A CA 0.346 52.346 52.037 -0.062 0.000 0.936 60 A CB -0.170 18.808 19.000 -0.037 0.000 1.070 60 A HN 0.508 nan 8.150 nan 0.000 0.522 73 L N 2.815 124.041 121.223 0.006 0.000 1.994 73 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 73 L C 1.633 178.506 176.870 0.005 0.000 1.071 73 L CA 2.665 57.506 54.840 0.000 0.000 0.745 73 L CB -0.364 41.695 42.059 0.000 0.000 0.892 73 L HN 0.934 nan 8.230 nan 0.000 0.431 74 D N -1.845 118.566 120.400 0.018 0.000 2.264 74 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 74 D C 1.991 178.310 176.300 0.031 0.000 0.966 74 D CA 1.078 55.097 54.000 0.031 0.000 0.864 74 D CB -0.760 40.064 40.800 0.039 0.000 0.933 74 D HN 0.239 nan 8.370 nan 0.000 0.499 75 V N 0.321 120.247 119.914 0.020 0.000 2.358 75 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 75 V C 2.459 178.563 176.094 0.017 0.000 1.047 75 V CA 1.113 63.424 62.300 0.019 0.000 1.035 75 V CB -0.522 31.307 31.823 0.010 0.000 0.658 75 V HN 0.178 nan 8.190 nan 0.000 0.452 76 L N 0.263 121.490 121.223 0.007 0.000 2.017 76 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 76 L C 2.554 179.423 176.870 -0.002 0.000 1.073 76 L CA 2.178 57.016 54.840 -0.003 0.000 0.745 76 L CB -0.713 41.337 42.059 -0.015 0.000 0.894 76 L HN 0.305 nan 8.230 nan 0.000 0.432 77 S N -0.299 115.403 115.700 0.004 0.000 2.399 77 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 77 S C 1.786 176.410 174.600 0.040 0.000 1.022 77 S CA 1.403 59.609 58.200 0.011 0.000 0.983 77 S CB -0.651 62.566 63.200 0.029 0.000 0.803 77 S HN 0.566 nan 8.310 nan 0.000 0.480 78 N N 1.630 120.374 118.700 0.073 0.000 2.080 78 N HA -0.114 4.626 4.740 -0.000 0.000 0.189 78 N C 1.205 176.765 175.510 0.083 0.000 1.036 78 N CA 1.536 54.663 53.050 0.129 0.000 0.846 78 N CB -0.311 38.246 38.487 0.116 0.000 1.015 78 N HN 0.149 nan 8.380 nan 0.000 0.423 79 D N 0.108 120.534 120.400 0.042 0.000 2.123 79 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 79 D C 2.050 178.348 176.300 -0.004 0.000 0.992 79 D CA 0.626 54.639 54.000 0.021 0.000 0.833 79 D CB -0.329 40.477 40.800 0.009 0.000 0.954 79 D HN 0.308 nan 8.370 nan 0.000 0.455 80 L N 0.235 121.446 121.223 -0.019 0.000 1.970 80 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 80 L C 2.612 179.431 176.870 -0.085 0.000 1.071 80 L CA 0.934 55.746 54.840 -0.046 0.000 0.751 80 L CB -0.551 41.480 42.059 -0.047 0.000 0.889 80 L HN -0.042 nan 8.230 nan 0.000 0.432 81 V N -0.847 118.988 119.914 -0.131 0.000 2.295 81 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 81 V C 2.583 178.534 176.094 -0.239 0.000 1.049 81 V CA 1.534 63.655 62.300 -0.298 0.000 1.024 81 V CB -0.447 31.004 31.823 -0.621 0.000 0.648 81 V HN 0.369 nan 8.190 nan 0.000 0.447 82 M N 0.164 119.719 119.600 -0.077 0.000 2.108 82 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 82 M C 2.086 178.377 176.300 -0.016 0.000 1.066 82 M CA 2.095 57.413 55.300 0.031 0.000 1.107 82 M CB -1.613 31.047 32.600 0.101 0.000 1.356 82 M HN 0.516 nan 8.290 nan 0.000 0.406 83 N N -0.481 118.201 118.700 -0.030 0.000 2.300 83 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 83 N C 1.533 177.018 175.510 -0.041 0.000 1.016 83 N CA 0.839 53.872 53.050 -0.028 0.000 0.876 83 N CB 0.185 38.660 38.487 -0.020 0.000 0.979 83 N HN 0.070 nan 8.380 nan 0.000 0.432 84 M N 0.024 119.585 119.600 -0.064 0.000 2.254 84 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 84 M C 1.705 177.964 176.300 -0.069 0.000 1.066 84 M CA 0.921 56.181 55.300 -0.066 0.000 1.123 84 M CB -0.806 31.739 32.600 -0.092 0.000 1.388 84 M HN 0.262 nan 8.290 nan 0.000 0.425 85 L N -0.586 120.583 121.223 -0.089 0.000 2.095 85 L HA -0.148 4.191 4.340 -0.000 0.000 0.204 85 L C 2.438 179.286 176.870 -0.035 0.000 1.080 85 L CA 0.881 55.680 54.840 -0.069 0.000 0.759 85 L CB -0.434 41.578 42.059 -0.078 0.000 0.914 85 L HN 0.229 nan 8.230 nan 0.000 0.439 86 K N 0.166 120.541 120.400 -0.041 0.000 2.032 86 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 86 K C 2.137 178.664 176.600 -0.121 0.000 1.048 86 K CA 1.887 58.129 56.287 -0.075 0.000 0.927 86 K CB -0.207 32.254 32.500 -0.064 0.000 0.712 86 K HN 0.333 nan 8.250 nan 0.000 0.441 87 S N 0.288 115.956 115.700 -0.054 0.000 2.561 87 S HA -0.055 4.414 4.470 -0.000 0.000 0.225 87 S C 1.762 176.456 174.600 0.156 0.000 0.977 87 S CA 0.882 59.092 58.200 0.016 0.000 0.926 87 S CB -0.084 63.141 63.200 0.042 0.000 0.769 87 S HN 0.271 nan 8.310 nan 0.000 0.533 88 S N 0.547 116.303 115.700 0.094 0.000 2.522 88 S HA 0.094 4.564 4.470 -0.000 0.000 0.227 88 S C 0.776 175.554 174.600 0.298 0.000 0.986 88 S CA 0.154 58.441 58.200 0.145 0.000 0.929 88 S CB -1.143 62.087 63.200 0.050 0.000 0.769 88 S HN 0.469 nan 8.310 nan 0.000 0.529 89 F N -0.218 119.740 119.950 0.013 0.000 2.935 89 F HA -0.315 4.212 4.527 -0.000 0.000 0.317 89 F C 1.508 177.335 175.800 0.046 0.000 0.699 89 F CA 0.374 58.388 58.000 0.024 0.000 1.127 89 F CB -1.627 37.383 39.000 0.016 0.000 1.491 89 F HN 0.421 nan 8.300 nan 0.000 0.337 90 A N -0.744 122.186 122.820 0.183 0.000 2.348 90 A HA 0.463 4.783 4.320 -0.000 0.000 0.224 90 A C 1.025 178.743 177.584 0.222 0.000 1.227 90 A CA 0.952 53.116 52.037 0.212 0.000 0.885 90 A CB -0.061 19.050 19.000 0.185 0.000 0.933 90 A HN 0.409 nan 8.150 nan 0.000 0.506 91 T N -4.548 110.079 114.554 0.122 0.000 2.906 91 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 91 T C 0.558 175.290 174.700 0.053 0.000 1.075 91 T CA -0.052 62.117 62.100 0.114 0.000 1.005 91 T CB 1.379 70.308 68.868 0.101 0.000 1.136 91 T HN 0.605 nan 8.240 nan 0.000 0.498 92 C N 0.452 119.787 119.300 0.060 0.000 2.683 92 C HA 0.658 5.118 4.460 -0.000 0.000 0.491 92 C C 0.132 175.141 174.990 0.032 0.000 1.342 92 C CA -0.303 58.731 59.018 0.027 0.000 2.476 92 C CB -0.564 27.185 27.740 0.015 0.000 3.150 92 C HN 0.680 nan 8.230 nan 0.000 0.551 93 V N 2.513 122.461 119.914 0.056 0.000 2.588 93 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 93 V C -0.882 175.266 176.094 0.089 0.000 1.042 93 V CA -0.162 62.171 62.300 0.055 0.000 0.877 93 V CB 1.711 33.559 31.823 0.042 0.000 0.996 93 V HN 0.415 nan 8.190 nan 0.000 0.425 94 L N 4.917 126.189 121.223 0.082 0.000 2.362 94 L HA 0.763 5.103 4.340 -0.000 0.000 0.275 94 L C -0.781 176.089 176.870 -0.001 0.000 0.998 94 L CA -0.802 54.108 54.840 0.116 0.000 0.820 94 L CB 2.147 44.330 42.059 0.207 0.000 1.270 94 L HN 0.328 nan 8.230 nan 0.000 0.415 95 V N 1.600 121.457 119.914 -0.095 0.000 2.540 95 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 95 V C -0.333 175.384 176.094 -0.629 0.000 1.035 95 V CA -0.267 61.895 62.300 -0.230 0.000 0.873 95 V CB 2.069 33.824 31.823 -0.113 0.000 0.992 95 V HN 0.820 nan 8.190 nan 0.000 0.428 96 S N 2.284 117.602 115.700 -0.636 0.000 2.549 96 S HA 0.362 4.832 4.470 -0.000 0.000 0.280 96 S C 0.595 174.818 174.600 -0.628 0.000 1.109 96 S CA -0.486 57.147 58.200 -0.946 0.000 0.905 96 S CB 2.055 64.790 63.200 -0.775 0.000 1.081 96 S HN 0.830 nan 8.310 nan 0.000 0.477 97 E N 1.495 121.195 120.200 -0.834 0.000 2.265 97 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 97 E C 0.681 177.136 176.600 -0.242 0.000 0.996 97 E CA 1.195 57.251 56.400 -0.573 0.000 0.832 97 E CB 0.188 29.659 29.700 -0.382 0.000 0.756 97 E HN 0.644 nan 8.360 nan 0.000 0.491 98 E N 0.475 120.559 120.200 -0.194 0.000 2.250 98 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 98 E C -0.125 176.417 176.600 -0.097 0.000 0.986 98 E CA 0.451 56.788 56.400 -0.106 0.000 0.849 98 E CB -0.094 29.581 29.700 -0.042 0.000 0.797 98 E HN 0.271 nan 8.360 nan 0.000 0.482 99 D N 0.627 120.974 120.400 -0.088 0.000 2.193 99 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 99 D C 0.816 177.113 176.300 -0.004 0.000 1.064 99 D CA -0.317 53.658 54.000 -0.041 0.000 0.845 99 D CB 2.144 42.937 40.800 -0.011 0.000 1.148 99 D HN -0.250 nan 8.370 nan 0.000 0.464 100 K N 1.127 121.475 120.400 -0.086 0.000 2.032 100 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 100 K C 0.226 176.727 176.600 -0.165 0.000 1.048 100 K CA 1.146 57.310 56.287 -0.205 0.000 0.927 100 K CB 0.167 32.442 32.500 -0.376 0.000 0.712 100 K HN 0.547 nan 8.250 nan 0.000 0.441 101 H N -1.353 117.782 119.070 0.108 0.000 2.651 101 H HA 0.348 4.904 4.556 -0.000 0.000 0.353 101 H C -0.566 174.776 175.328 0.024 0.000 1.178 101 H CA -0.596 55.491 56.048 0.065 0.000 1.224 101 H CB 1.389 31.171 29.762 0.033 0.000 1.702 101 H HN 0.185 nan 8.280 nan 0.000 0.550 102 A N 1.704 124.599 122.820 0.125 0.000 2.483 102 A HA 0.183 4.503 4.320 -0.000 0.000 0.238 102 A C 0.208 177.824 177.584 0.053 0.000 1.070 102 A CA -0.144 51.916 52.037 0.039 0.000 0.770 102 A CB -0.184 18.825 19.000 0.015 0.000 1.008 102 A HN 0.440 nan 8.150 nan 0.000 0.497 103 I N 3.798 124.387 120.570 0.032 0.000 2.307 103 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 103 I C -0.204 175.931 176.117 0.031 0.000 1.021 103 I CA -0.350 60.972 61.300 0.038 0.000 1.224 103 I CB 0.757 38.785 38.000 0.046 0.000 1.376 103 I HN 0.357 nan 8.210 nan 0.000 0.470 104 I N 7.337 127.919 120.570 0.019 0.000 2.352 104 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 104 I C 0.555 176.672 176.117 0.001 0.000 1.036 104 I CA -0.482 60.824 61.300 0.009 0.000 1.336 104 I CB 0.978 38.978 38.000 -0.001 0.000 1.407 104 I HN 0.083 nan 8.210 nan 0.000 0.497 105 V N 6.797 126.709 119.914 -0.003 0.000 2.715 105 V HA 0.011 4.131 4.120 -0.000 0.000 0.299 105 V C 0.797 176.866 176.094 -0.042 0.000 1.054 105 V CA -0.646 61.638 62.300 -0.027 0.000 1.077 105 V CB 0.701 32.501 31.823 -0.038 0.000 0.972 105 V HN 0.867 nan 8.190 nan 0.000 0.484 106 E N 5.952 126.117 120.200 -0.059 0.000 2.398 106 E HA 0.099 4.449 4.350 -0.000 0.000 0.263 106 E C -2.081 174.479 176.600 -0.067 0.000 1.046 106 E CA -1.208 55.158 56.400 -0.056 0.000 0.908 106 E CB 0.187 29.854 29.700 -0.056 0.000 0.963 106 E HN 0.356 nan 8.360 nan 0.000 0.431 107 P HA -0.232 nan 4.420 nan 0.000 0.215 107 P C 0.792 178.074 177.300 -0.030 0.000 1.157 107 P CA 1.283 64.366 63.100 -0.028 0.000 0.874 107 P CB 0.127 31.819 31.700 -0.012 0.000 0.790 108 E N -0.190 119.989 120.200 -0.034 0.000 2.209 108 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 108 E C 1.409 177.955 176.600 -0.090 0.000 0.993 108 E CA 1.216 57.614 56.400 -0.004 0.000 0.819 108 E CB -0.467 29.243 29.700 0.016 0.000 0.745 108 E HN 0.431 nan 8.360 nan 0.000 0.477 109 K N 0.208 120.436 120.400 -0.287 0.000 2.358 109 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 109 K C 0.477 176.853 176.600 -0.373 0.000 1.030 109 K CA -0.276 55.586 56.287 -0.709 0.000 1.097 109 K CB 0.681 32.755 32.500 -0.710 0.000 0.862 109 K HN -0.110 nan 8.250 nan 0.000 0.534 110 R N 1.187 121.601 120.500 -0.143 0.000 2.522 110 R HA 0.052 4.392 4.340 -0.000 0.000 0.284 110 R C 0.426 176.735 176.300 0.014 0.000 1.032 110 R CA 0.138 56.208 56.100 -0.051 0.000 1.049 110 R CB 0.627 30.913 30.300 -0.023 0.000 0.956 110 R HN 0.171 nan 8.270 nan 0.000 0.422 111 G N 0.967 109.787 108.800 0.032 0.000 3.108 111 G HA2 0.191 4.151 3.960 -0.000 0.000 0.268 111 G HA3 0.191 4.151 3.960 -0.000 0.000 0.268 111 G C -0.120 174.787 174.900 0.011 0.000 1.361 111 G CA -0.650 44.490 45.100 0.067 0.000 1.047 111 G HN 0.645 nan 8.290 nan 0.000 0.540 112 K N -1.462 118.901 120.400 -0.061 0.000 2.426 112 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 112 K C -0.576 175.827 176.600 -0.327 0.000 1.028 112 K CA 0.201 56.347 56.287 -0.235 0.000 1.047 112 K CB 0.029 32.322 32.500 -0.345 0.000 0.821 112 K HN 0.327 nan 8.250 nan 0.000 0.513 113 Y N 1.001 121.331 120.300 0.049 0.000 2.376 113 Y HA 0.354 4.904 4.550 -0.000 0.000 0.325 113 Y C 0.023 175.971 175.900 0.081 0.000 1.199 113 Y CA -1.244 56.895 58.100 0.065 0.000 1.206 113 Y CB 1.701 40.192 38.460 0.052 0.000 1.229 113 Y HN -0.307 nan 8.280 nan 0.000 0.480 114 V N 3.381 123.481 119.914 0.309 0.000 2.459 114 V HA 0.503 4.622 4.120 -0.000 0.000 0.295 114 V C -0.719 175.548 176.094 0.289 0.000 1.029 114 V CA -0.894 61.559 62.300 0.255 0.000 0.874 114 V CB 1.472 33.427 31.823 0.221 0.000 0.985 114 V HN 0.489 nan 8.190 nan 0.000 0.438 115 V N 3.545 123.610 119.914 0.252 0.000 2.444 115 V HA 0.387 4.507 4.120 -0.000 0.000 0.294 115 V C -0.349 175.939 176.094 0.322 0.000 1.022 115 V CA -0.416 62.052 62.300 0.280 0.000 0.850 115 V CB 1.721 33.693 31.823 0.247 0.000 0.992 115 V HN 0.995 nan 8.190 nan 0.000 0.426 116 C N 6.689 126.178 119.300 0.314 0.000 2.298 116 C HA 0.853 5.313 4.460 -0.000 0.000 0.323 116 C C -0.249 174.932 174.990 0.318 0.000 1.284 116 C CA -0.885 58.272 59.018 0.230 0.000 1.577 116 C CB -0.614 27.296 27.740 0.283 0.000 2.249 116 C HN 0.825 nan 8.230 nan 0.000 0.497 117 F N 0.457 120.470 119.950 0.104 0.000 2.613 117 F HA 0.695 5.222 4.527 -0.000 0.000 0.310 117 F C -1.009 174.752 175.800 -0.064 0.000 1.085 117 F CA -1.064 56.998 58.000 0.103 0.000 0.945 117 F CB 1.050 40.119 39.000 0.114 0.000 1.298 117 F HN 0.298 nan 8.300 nan 0.000 0.455 118 D N 3.035 123.580 120.400 0.242 0.000 2.392 118 D HA 0.445 5.085 4.640 -0.000 0.000 0.228 118 D C -2.058 174.431 176.300 0.314 0.000 1.074 118 D CA -2.675 51.416 54.000 0.152 0.000 0.838 118 D CB 2.191 43.113 40.800 0.202 0.000 1.067 118 D HN 0.237 nan 8.370 nan 0.000 0.511 119 P HA 0.041 nan 4.420 nan 0.000 0.220 119 P C 0.111 177.539 177.300 0.214 0.000 1.152 119 P CA 0.269 63.541 63.100 0.287 0.000 0.812 119 P CB 0.553 32.413 31.700 0.266 0.000 0.792 120 L N -0.142 121.187 121.223 0.177 0.000 2.492 120 L HA 0.365 4.705 4.340 -0.000 0.000 0.259 120 L C -1.100 175.852 176.870 0.137 0.000 1.229 120 L CA -0.843 54.096 54.840 0.165 0.000 0.903 120 L CB 0.574 42.700 42.059 0.112 0.000 1.114 120 L HN -0.301 nan 8.230 nan 0.000 0.494 121 D N 1.903 122.390 120.400 0.146 0.000 2.389 121 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 121 D C 1.290 177.645 176.300 0.091 0.000 1.128 121 D CA 1.542 55.610 54.000 0.113 0.000 0.884 121 D CB 0.991 41.851 40.800 0.100 0.000 1.194 121 D HN 0.759 nan 8.370 nan 0.000 0.441 122 G N 2.217 111.066 108.800 0.080 0.000 2.143 122 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.249 122 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.249 122 G C 1.040 175.982 174.900 0.070 0.000 0.981 122 G CA 0.790 45.931 45.100 0.069 0.000 0.665 122 G HN 0.786 nan 8.290 nan 0.000 0.528 123 S N -0.139 115.606 115.700 0.075 0.000 2.595 123 S HA 0.106 4.576 4.470 -0.000 0.000 0.235 123 S C 2.270 176.904 174.600 0.057 0.000 0.974 123 S CA 1.585 59.824 58.200 0.066 0.000 0.942 123 S CB 0.090 63.328 63.200 0.064 0.000 0.766 123 S HN 1.403 nan 8.310 nan 0.000 0.536 124 S N 2.396 118.134 115.700 0.062 0.000 2.383 124 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 124 S C 1.201 175.836 174.600 0.058 0.000 1.030 124 S CA 1.448 59.684 58.200 0.061 0.000 1.002 124 S CB -0.620 62.624 63.200 0.074 0.000 0.829 124 S HN 0.659 nan 8.310 nan 0.000 0.467 125 N N 0.333 119.068 118.700 0.059 0.000 2.273 125 N HA 0.369 5.108 4.740 -0.000 0.000 0.231 125 N C 0.700 176.239 175.510 0.047 0.000 1.134 125 N CA -0.044 53.038 53.050 0.053 0.000 0.856 125 N CB 0.059 38.579 38.487 0.055 0.000 1.068 125 N HN 0.438 nan 8.380 nan 0.000 0.510 126 I N -0.314 120.284 120.570 0.047 0.000 3.176 126 I HA -0.128 4.042 4.170 -0.000 0.000 0.275 126 I C 0.778 176.918 176.117 0.038 0.000 1.298 126 I CA 0.985 62.311 61.300 0.043 0.000 1.445 126 I CB 0.247 38.273 38.000 0.043 0.000 1.075 126 I HN 0.149 nan 8.210 nan 0.000 0.482 127 D N 0.178 120.601 120.400 0.038 0.000 2.194 127 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 127 D C 2.015 178.334 176.300 0.031 0.000 0.964 127 D CA 1.260 55.282 54.000 0.036 0.000 0.846 127 D CB -0.025 40.797 40.800 0.037 0.000 0.962 127 D HN 0.563 nan 8.370 nan 0.000 0.490 128 C N 0.416 119.735 119.300 0.033 0.000 2.573 128 C HA 0.330 4.789 4.460 -0.000 0.000 0.273 128 C C 1.564 176.571 174.990 0.028 0.000 1.346 128 C CA -0.580 58.455 59.018 0.029 0.000 1.702 128 C CB -1.871 25.887 27.740 0.031 0.000 1.751 128 C HN 0.315 nan 8.230 nan 0.000 0.583 129 L N -0.509 120.732 121.223 0.030 0.000 3.905 129 L HA -0.190 4.150 4.340 -0.000 0.000 0.437 129 L C 0.853 177.743 176.870 0.034 0.000 1.152 129 L CA 0.294 55.152 54.840 0.031 0.000 0.935 129 L CB -2.240 39.834 42.059 0.024 0.000 1.841 129 L HN 0.524 nan 8.230 nan 0.000 0.998 130 V N 0.273 120.208 119.914 0.034 0.000 3.209 130 V HA 0.028 4.148 4.120 -0.000 0.000 0.305 130 V C 1.435 177.553 176.094 0.041 0.000 1.127 130 V CA 0.635 62.954 62.300 0.031 0.000 1.235 130 V CB 1.469 33.308 31.823 0.028 0.000 0.987 130 V HN 0.419 nan 8.190 nan 0.000 0.499 131 S N 3.267 118.986 115.700 0.033 0.000 2.554 131 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 131 S C -0.254 174.383 174.600 0.061 0.000 1.309 131 S CA 0.254 58.480 58.200 0.044 0.000 1.047 131 S CB 0.642 63.846 63.200 0.007 0.000 0.828 131 S HN 1.158 nan 8.310 nan 0.000 0.509 132 V N -0.594 119.392 119.914 0.120 0.000 3.167 132 V HA 1.099 5.219 4.120 -0.000 0.000 0.310 132 V C 0.113 176.327 176.094 0.200 0.000 1.207 132 V CA -0.529 61.865 62.300 0.157 0.000 1.059 132 V CB 1.744 33.682 31.823 0.191 0.000 1.079 132 V HN 1.029 nan 8.190 nan 0.000 0.446 133 G N -0.612 108.306 108.800 0.196 0.000 2.623 133 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 133 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 133 G C -1.265 173.760 174.900 0.208 0.000 1.437 133 G CA -0.342 44.804 45.100 0.077 0.000 0.798 133 G HN 0.892 nan 8.290 nan 0.000 0.488 134 T N 0.852 115.507 114.554 0.169 0.000 2.807 134 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 134 T C -0.174 174.688 174.700 0.270 0.000 0.993 134 T CA -0.132 62.125 62.100 0.262 0.000 0.970 134 T CB 1.053 70.103 68.868 0.303 0.000 0.950 134 T HN 0.418 nan 8.240 nan 0.000 0.441 135 I N 4.134 124.877 120.570 0.288 0.000 2.509 135 I HA 0.683 4.853 4.170 -0.000 0.000 0.293 135 I C -0.891 175.432 176.117 0.343 0.000 1.020 135 I CA -1.206 60.233 61.300 0.231 0.000 1.088 135 I CB 1.608 39.698 38.000 0.149 0.000 1.267 135 I HN 0.647 nan 8.210 nan 0.000 0.430 136 F N 2.575 122.610 119.950 0.141 0.000 2.613 136 F HA 0.941 5.468 4.527 -0.000 0.000 0.310 136 F C -0.428 175.390 175.800 0.029 0.000 1.085 136 F CA -0.944 57.130 58.000 0.123 0.000 0.945 136 F CB 1.726 40.756 39.000 0.050 0.000 1.298 136 F HN 0.425 nan 8.300 nan 0.000 0.455 137 G N 2.416 111.308 108.800 0.154 0.000 2.687 137 G HA2 0.665 4.625 3.960 -0.000 0.000 0.301 137 G HA3 0.665 4.625 3.960 -0.000 0.000 0.301 137 G C -1.920 172.921 174.900 -0.098 0.000 1.416 137 G CA -0.890 44.150 45.100 -0.101 0.000 1.005 137 G HN 0.780 nan 8.290 nan 0.000 0.509 138 I N 1.705 122.134 120.570 -0.235 0.000 2.362 138 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 138 I C -0.966 174.991 176.117 -0.266 0.000 0.994 138 I CA -0.770 60.440 61.300 -0.149 0.000 1.158 138 I CB 1.495 39.434 38.000 -0.101 0.000 1.315 138 I HN 0.370 nan 8.210 nan 0.000 0.451 139 Y N 4.341 124.721 120.300 0.133 0.000 2.446 139 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 139 Y C 0.328 176.378 175.900 0.250 0.000 1.055 139 Y CA -0.868 57.320 58.100 0.146 0.000 1.101 139 Y CB 1.392 39.906 38.460 0.090 0.000 1.221 139 Y HN 0.435 nan 8.280 nan 0.000 0.460 140 R N 2.514 123.228 120.500 0.356 0.000 2.347 140 R HA 0.141 4.481 4.340 -0.000 0.000 0.304 140 R C -0.208 176.144 176.300 0.086 0.000 1.072 140 R CA -0.565 55.613 56.100 0.129 0.000 0.980 140 R CB 0.415 30.742 30.300 0.045 0.000 0.986 140 R HN 0.652 nan 8.270 nan 0.000 0.448 141 K N 3.994 124.397 120.400 0.006 0.000 2.453 141 K HA -0.126 4.194 4.320 -0.000 0.000 0.280 141 K C 0.319 176.909 176.600 -0.017 0.000 1.045 141 K CA 0.536 56.821 56.287 -0.003 0.000 1.059 141 K CB 0.668 33.153 32.500 -0.026 0.000 0.901 141 K HN 0.573 nan 8.250 nan 0.000 0.475 142 K N 2.567 122.961 120.400 -0.010 0.000 2.121 142 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 142 K C 0.495 177.085 176.600 -0.017 0.000 1.041 142 K CA 0.302 56.583 56.287 -0.010 0.000 0.969 142 K CB 0.111 32.605 32.500 -0.010 0.000 0.799 142 K HN 0.623 nan 8.250 nan 0.000 0.456 143 S N 0.252 115.939 115.700 -0.021 0.000 2.573 143 S HA -0.031 4.439 4.470 -0.000 0.000 0.277 143 S C 0.863 175.452 174.600 -0.019 0.000 1.346 143 S CA 0.214 58.402 58.200 -0.020 0.000 1.034 143 S CB 1.021 64.207 63.200 -0.022 0.000 0.879 143 S HN 0.470 nan 8.310 nan 0.000 0.528 144 T N 0.556 115.100 114.554 -0.016 0.000 3.122 144 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 144 T C 0.063 174.755 174.700 -0.014 0.000 1.067 144 T CA -0.481 61.610 62.100 -0.015 0.000 0.966 144 T CB -0.227 68.633 68.868 -0.013 0.000 1.002 144 T HN 0.461 nan 8.240 nan 0.000 0.542 145 D N 2.092 122.484 120.400 -0.014 0.000 2.384 145 D HA 0.264 4.904 4.640 -0.000 0.000 0.244 145 D C 0.419 176.712 176.300 -0.013 0.000 1.251 145 D CA -0.261 53.731 54.000 -0.013 0.000 0.961 145 D CB 0.421 41.212 40.800 -0.014 0.000 1.116 145 D HN 0.226 nan 8.370 nan 0.000 0.484 146 E N 1.000 121.192 120.200 -0.012 0.000 2.452 146 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 146 E C -2.154 174.439 176.600 -0.013 0.000 0.987 146 E CA -1.023 55.370 56.400 -0.012 0.000 0.926 146 E CB 0.228 29.921 29.700 -0.012 0.000 0.934 146 E HN 0.096 nan 8.360 nan 0.000 0.452 147 P HA 0.043 nan 4.420 nan 0.000 0.268 147 P C -1.012 176.283 177.300 -0.009 0.000 1.204 147 P CA -0.015 63.080 63.100 -0.009 0.000 0.768 147 P CB 0.870 32.567 31.700 -0.005 0.000 0.842 148 S N 0.136 115.830 115.700 -0.010 0.000 2.643 148 S HA 0.198 4.668 4.470 -0.000 0.000 0.270 148 S C 1.031 175.624 174.600 -0.011 0.000 1.166 148 S CA -0.706 57.487 58.200 -0.012 0.000 0.815 148 S CB 1.270 64.460 63.200 -0.016 0.000 1.139 148 S HN 0.381 nan 8.310 nan 0.000 0.472 149 E N 0.908 121.102 120.200 -0.010 0.000 2.136 149 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 149 E C 1.501 178.086 176.600 -0.026 0.000 1.019 149 E CA 1.828 58.221 56.400 -0.012 0.000 0.819 149 E CB -0.228 29.472 29.700 0.001 0.000 0.739 149 E HN 0.600 nan 8.360 nan 0.000 0.458 150 K N 0.134 120.518 120.400 -0.027 0.000 2.281 150 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 150 K C 1.542 178.110 176.600 -0.054 0.000 1.046 150 K CA 1.207 57.472 56.287 -0.038 0.000 0.938 150 K CB -0.002 32.479 32.500 -0.031 0.000 0.737 150 K HN 0.245 nan 8.250 nan 0.000 0.458 151 D N 0.397 120.770 120.400 -0.045 0.000 2.219 151 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 151 D C 1.502 177.748 176.300 -0.090 0.000 0.970 151 D CA 0.804 54.773 54.000 -0.052 0.000 0.851 151 D CB 0.177 40.965 40.800 -0.020 0.000 0.943 151 D HN 0.201 nan 8.370 nan 0.000 0.488 152 A N 0.192 122.963 122.820 -0.081 0.000 2.178 152 A HA 0.100 4.420 4.320 -0.000 0.000 0.211 152 A C 1.603 179.077 177.584 -0.183 0.000 1.157 152 A CA -0.080 51.894 52.037 -0.104 0.000 0.780 152 A CB -0.180 18.802 19.000 -0.029 0.000 0.828 152 A HN 0.148 nan 8.150 nan 0.000 0.476 153 L N 0.996 122.126 121.223 -0.155 0.000 2.922 153 L HA 0.116 4.456 4.340 -0.000 0.000 0.244 153 L C 0.101 176.860 176.870 -0.186 0.000 1.324 153 L CA -0.045 54.710 54.840 -0.141 0.000 1.172 153 L CB -0.589 41.419 42.059 -0.086 0.000 1.545 153 L HN 0.442 nan 8.230 nan 0.000 0.438 154 Q N 1.463 121.058 119.800 -0.342 0.000 2.226 154 Q HA 0.409 4.749 4.340 -0.000 0.000 0.256 154 Q C -2.197 173.648 176.000 -0.258 0.000 0.962 154 Q CA -2.005 53.583 55.803 -0.359 0.000 0.887 154 Q CB 1.765 30.128 28.738 -0.624 0.000 1.282 154 Q HN 0.023 nan 8.270 nan 0.000 0.449 155 P HA -0.006 nan 4.420 nan 0.000 0.274 155 P C 0.355 177.756 177.300 0.170 0.000 1.231 155 P CA 0.038 63.154 63.100 0.026 0.000 0.790 155 P CB 0.708 32.429 31.700 0.035 0.000 0.951 156 G N 2.653 111.579 108.800 0.211 0.000 2.499 156 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 156 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 156 G C 1.572 176.639 174.900 0.278 0.000 1.109 156 G CA 0.215 45.484 45.100 0.282 0.000 0.749 156 G HN 0.429 nan 8.290 nan 0.000 0.568 157 R N 0.463 121.091 120.500 0.213 0.000 2.139 157 R HA -0.065 4.275 4.340 -0.000 0.000 0.243 157 R C 1.660 178.099 176.300 0.232 0.000 1.145 157 R CA 1.065 57.282 56.100 0.194 0.000 0.976 157 R CB -0.443 29.931 30.300 0.124 0.000 0.866 157 R HN 0.311 nan 8.270 nan 0.000 0.449 158 N N 0.510 119.378 118.700 0.280 0.000 2.461 158 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 158 N C 0.388 176.090 175.510 0.319 0.000 1.134 158 N CA 0.150 53.380 53.050 0.299 0.000 0.878 158 N CB 0.006 38.662 38.487 0.282 0.000 0.972 158 N HN 0.130 nan 8.380 nan 0.000 0.456 159 L N 0.041 121.368 121.223 0.173 0.000 2.485 159 L HA -0.023 4.317 4.340 -0.000 0.000 0.275 159 L C 1.556 178.359 176.870 -0.111 0.000 1.207 159 L CA -0.057 54.601 54.840 -0.304 0.000 0.855 159 L CB 0.980 42.608 42.059 -0.718 0.000 1.114 159 L HN -0.093 nan 8.230 nan 0.000 0.485 160 V N 2.470 122.279 119.914 -0.176 0.000 2.795 160 V HA 0.306 4.426 4.120 -0.000 0.000 0.243 160 V C 0.536 176.595 176.094 -0.059 0.000 1.069 160 V CA 1.141 63.433 62.300 -0.012 0.000 1.089 160 V CB 0.784 32.654 31.823 0.078 0.000 0.756 160 V HN 0.855 nan 8.190 nan 0.000 0.471 161 A N -1.100 121.562 122.820 -0.264 0.000 2.604 161 A HA 0.913 5.233 4.320 -0.000 0.000 0.295 161 A C -0.988 176.375 177.584 -0.368 0.000 1.067 161 A CA 0.169 52.093 52.037 -0.189 0.000 0.683 161 A CB 1.652 20.632 19.000 -0.033 0.000 1.281 161 A HN 0.856 nan 8.150 nan 0.000 0.407 162 A N -0.304 122.327 122.820 -0.315 0.000 2.601 162 A HA 1.047 5.367 4.320 -0.000 0.000 0.291 162 A C -0.043 177.176 177.584 -0.607 0.000 1.075 162 A CA 0.225 51.971 52.037 -0.485 0.000 0.671 162 A CB 0.810 19.471 19.000 -0.566 0.000 1.277 162 A HN 2.814 nan 8.150 nan 0.000 0.417 163 G N -1.288 106.737 108.800 -1.292 0.000 2.360 163 G HA2 0.675 4.635 3.960 -0.000 0.000 0.276 163 G HA3 0.675 4.635 3.960 -0.000 0.000 0.276 163 G C -1.432 172.898 174.900 -0.951 0.000 1.256 163 G CA 0.532 45.071 45.100 -0.935 0.000 0.890 163 G HN 2.319 nan 8.290 nan 0.000 0.486 164 Y N -2.309 117.755 120.300 -0.392 0.000 2.624 164 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 164 Y C -0.347 175.544 175.900 -0.015 0.000 1.155 164 Y CA -1.189 56.832 58.100 -0.131 0.000 1.046 164 Y CB 1.191 39.562 38.460 -0.149 0.000 1.316 164 Y HN 1.434 nan 8.280 nan 0.000 0.457 165 A N 2.273 125.170 122.820 0.129 0.000 2.342 165 A HA 0.746 5.066 4.320 -0.000 0.000 0.323 165 A C -2.007 175.369 177.584 -0.347 0.000 1.125 165 A CA -0.721 51.227 52.037 -0.149 0.000 0.785 165 A CB 1.433 20.301 19.000 -0.220 0.000 1.221 165 A HN 0.896 nan 8.150 nan 0.000 0.463 166 L N 2.591 123.583 121.223 -0.385 0.000 2.325 166 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 166 L C -1.699 174.892 176.870 -0.466 0.000 1.004 166 L CA -0.392 54.225 54.840 -0.370 0.000 0.823 166 L CB 0.812 42.725 42.059 -0.243 0.000 1.236 166 L HN 0.562 nan 8.230 nan 0.000 0.415 167 Y N 5.277 125.599 120.300 0.037 0.000 2.880 167 Y HA 0.654 5.204 4.550 -0.000 0.000 0.329 167 Y C 0.942 176.849 175.900 0.012 0.000 1.156 167 Y CA -0.235 57.884 58.100 0.031 0.000 1.348 167 Y CB 0.426 38.909 38.460 0.037 0.000 1.280 167 Y HN 0.712 nan 8.280 nan 0.000 0.516 168 G N 0.489 109.331 108.800 0.069 0.000 3.134 168 G HA2 0.160 4.120 3.960 -0.000 0.000 0.158 168 G HA3 0.160 4.120 3.960 -0.000 0.000 0.158 168 G C 1.120 176.053 174.900 0.055 0.000 1.334 168 G CA 0.012 45.139 45.100 0.045 0.000 1.001 168 G HN 0.429 nan 8.290 nan 0.000 0.600 169 S N -0.561 115.163 115.700 0.040 0.000 2.382 169 S HA 0.290 4.760 4.470 -0.000 0.000 0.228 169 S C 1.073 175.696 174.600 0.038 0.000 1.027 169 S CA 1.361 59.584 58.200 0.038 0.000 0.991 169 S CB -0.358 62.864 63.200 0.036 0.000 0.823 169 S HN 1.271 nan 8.310 nan 0.000 0.469 170 A N 0.214 123.056 122.820 0.036 0.000 2.486 170 A HA 0.715 5.035 4.320 -0.000 0.000 0.289 170 A C -0.521 177.093 177.584 0.049 0.000 1.176 170 A CA -0.723 51.339 52.037 0.040 0.000 0.757 170 A CB 1.079 20.097 19.000 0.030 0.000 1.337 170 A HN 0.181 nan 8.150 nan 0.000 0.423 171 T N 1.694 116.293 114.554 0.075 0.000 2.743 171 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 171 T C -0.297 174.471 174.700 0.113 0.000 0.972 171 T CA 0.194 62.359 62.100 0.108 0.000 0.967 171 T CB 0.185 69.189 68.868 0.227 0.000 0.926 171 T HN 0.561 nan 8.240 nan 0.000 0.459 172 M N 4.320 123.938 119.600 0.030 0.000 2.436 172 M HA 0.623 5.103 4.480 -0.000 0.000 0.331 172 M C -1.495 174.811 176.300 0.009 0.000 1.135 172 M CA -1.087 54.246 55.300 0.055 0.000 0.987 172 M CB 1.464 34.029 32.600 -0.059 0.000 1.687 172 M HN 0.509 nan 8.290 nan 0.000 0.445 173 L N 5.552 126.792 121.223 0.029 0.000 2.265 173 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 173 L C -1.466 175.318 176.870 -0.144 0.000 1.033 173 L CA -0.473 54.254 54.840 -0.189 0.000 0.814 173 L CB 1.402 43.103 42.059 -0.597 0.000 1.203 173 L HN 0.522 nan 8.230 nan 0.000 0.423 174 V N 6.384 126.057 119.914 -0.401 0.000 2.347 174 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 174 V C -0.429 175.464 176.094 -0.334 0.000 1.021 174 V CA -0.516 61.510 62.300 -0.458 0.000 0.847 174 V CB 1.396 32.681 31.823 -0.895 0.000 0.990 174 V HN 0.539 nan 8.190 nan 0.000 0.444 175 L N 5.969 127.145 121.223 -0.079 0.000 2.325 175 L HA 0.915 5.255 4.340 -0.000 0.000 0.281 175 L C 0.020 176.926 176.870 0.060 0.000 1.004 175 L CA -0.410 54.456 54.840 0.043 0.000 0.823 175 L CB 1.234 43.388 42.059 0.159 0.000 1.236 175 L HN 0.652 nan 8.230 nan 0.000 0.415 176 A N 6.338 129.205 122.820 0.079 0.000 2.337 176 A HA 0.961 5.281 4.320 -0.000 0.000 0.329 176 A C -0.601 177.173 177.584 0.316 0.000 1.146 176 A CA -0.518 51.623 52.037 0.174 0.000 0.800 176 A CB 1.071 20.195 19.000 0.206 0.000 1.220 176 A HN 0.834 nan 8.150 nan 0.000 0.472 177 M N 0.041 119.812 119.600 0.285 0.000 3.213 177 M HA 0.248 4.728 4.480 -0.000 0.000 0.278 177 M C -0.300 176.098 176.300 0.164 0.000 1.332 177 M CA -0.763 54.711 55.300 0.289 0.000 0.810 177 M CB 1.147 33.870 32.600 0.205 0.000 1.676 177 M HN 0.639 nan 8.290 nan 0.000 0.463 178 D N 0.757 121.241 120.400 0.141 0.000 2.158 178 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 178 D C 1.792 178.119 176.300 0.046 0.000 0.995 178 D CA 1.737 55.777 54.000 0.065 0.000 0.846 178 D CB -0.287 40.554 40.800 0.069 0.000 0.941 178 D HN 0.733 nan 8.370 nan 0.000 0.456 179 C N -1.119 118.227 119.300 0.077 0.000 2.491 179 C HA 0.515 4.975 4.460 -0.000 0.000 0.277 179 C C 1.353 176.392 174.990 0.082 0.000 1.455 179 C CA 0.137 59.204 59.018 0.081 0.000 1.758 179 C CB -1.158 26.649 27.740 0.111 0.000 1.745 179 C HN 0.406 nan 8.230 nan 0.000 0.558 180 G N -0.465 108.374 108.800 0.065 0.000 2.409 180 G HA2 0.170 4.129 3.960 -0.000 0.000 0.421 180 G HA3 0.170 4.129 3.960 -0.000 0.000 0.421 180 G C -1.079 173.843 174.900 0.038 0.000 1.259 180 G CA -0.267 44.849 45.100 0.026 0.000 1.011 180 G HN 0.738 nan 8.290 nan 0.000 0.497 181 V N 1.342 121.248 119.914 -0.012 0.000 2.394 181 V HA 0.606 4.726 4.120 -0.000 0.000 0.282 181 V C 0.054 176.085 176.094 -0.105 0.000 1.031 181 V CA -0.579 61.698 62.300 -0.038 0.000 0.881 181 V CB 1.257 33.048 31.823 -0.053 0.000 0.982 181 V HN 0.682 nan 8.190 nan 0.000 0.451 182 N N 2.761 121.368 118.700 -0.154 0.000 2.258 182 N HA 0.630 5.370 4.740 -0.000 0.000 0.299 182 N C -1.300 173.943 175.510 -0.445 0.000 1.047 182 N CA -0.420 52.397 53.050 -0.389 0.000 0.814 182 N CB 1.869 39.976 38.487 -0.634 0.000 1.413 182 N HN 0.590 nan 8.380 nan 0.000 0.478 183 C N 2.131 121.073 119.300 -0.597 0.000 2.319 183 C HA 0.543 5.003 4.460 -0.000 0.000 0.323 183 C C -1.021 173.649 174.990 -0.534 0.000 1.277 183 C CA -0.862 57.928 59.018 -0.382 0.000 1.517 183 C CB -1.194 26.427 27.740 -0.198 0.000 2.206 183 C HN 0.608 nan 8.230 nan 0.000 0.486 184 F N 3.028 122.912 119.950 -0.110 0.000 2.444 184 F HA 0.573 5.100 4.527 -0.000 0.000 0.342 184 F C 0.251 176.125 175.800 0.123 0.000 1.121 184 F CA -0.878 57.120 58.000 -0.004 0.000 0.997 184 F CB 1.185 40.188 39.000 0.005 0.000 1.130 184 F HN 0.392 nan 8.300 nan 0.000 0.454 185 M N 4.181 123.929 119.600 0.247 0.000 2.180 185 M HA 0.414 4.894 4.480 -0.000 0.000 0.358 185 M C -1.129 175.276 176.300 0.175 0.000 1.233 185 M CA -0.712 54.700 55.300 0.187 0.000 1.114 185 M CB 0.751 33.399 32.600 0.079 0.000 1.594 185 M HN 0.542 nan 8.290 nan 0.000 0.467 186 L N 5.267 126.536 121.223 0.076 0.000 2.360 186 L HA 0.288 4.628 4.340 -0.000 0.000 0.276 186 L C -0.677 176.103 176.870 -0.150 0.000 1.121 186 L CA 0.503 55.180 54.840 -0.272 0.000 0.845 186 L CB 0.289 42.077 42.059 -0.453 0.000 1.143 186 L HN 0.638 nan 8.230 nan 0.000 0.452 187 D N 7.249 127.551 120.400 -0.163 0.000 2.396 187 D HA 0.281 4.921 4.640 -0.000 0.000 0.225 187 D C -1.925 174.305 176.300 -0.117 0.000 1.121 187 D CA -1.975 51.966 54.000 -0.097 0.000 0.853 187 D CB 1.684 42.447 40.800 -0.062 0.000 1.043 187 D HN 0.383 nan 8.370 nan 0.000 0.500 188 P HA 0.045 nan 4.420 nan 0.000 0.236 188 P C 0.859 178.121 177.300 -0.064 0.000 1.177 188 P CA 0.238 63.288 63.100 -0.084 0.000 0.773 188 P CB 0.347 32.014 31.700 -0.055 0.000 0.878 189 A N 0.607 123.396 122.820 -0.051 0.000 2.016 189 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 189 A C 1.975 179.534 177.584 -0.042 0.000 1.162 189 A CA 1.110 53.124 52.037 -0.039 0.000 0.662 189 A CB -1.026 17.957 19.000 -0.028 0.000 0.812 189 A HN 0.362 nan 8.150 nan 0.000 0.450 190 I N -5.794 114.744 120.570 -0.054 0.000 4.227 190 I HA 0.475 4.644 4.170 -0.000 0.000 0.334 190 I C 1.035 177.110 176.117 -0.071 0.000 1.341 190 I CA 0.313 61.582 61.300 -0.052 0.000 1.123 190 I CB 0.046 38.023 38.000 -0.039 0.000 1.097 190 I HN 0.271 nan 8.210 nan 0.000 0.399 191 G N 2.352 111.087 108.800 -0.108 0.000 2.333 191 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.296 191 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.296 191 G C -0.450 174.352 174.900 -0.163 0.000 1.059 191 G CA 0.611 45.624 45.100 -0.146 0.000 1.050 191 G HN 0.619 nan 8.290 nan 0.000 0.508 192 E N -1.016 119.058 120.200 -0.209 0.000 2.290 192 E HA 0.644 4.994 4.350 -0.000 0.000 0.274 192 E C -0.704 175.785 176.600 -0.185 0.000 0.889 192 E CA -0.962 55.357 56.400 -0.134 0.000 0.760 192 E CB 0.660 30.333 29.700 -0.045 0.000 1.206 192 E HN 0.090 nan 8.360 nan 0.000 0.419 193 F N 4.549 124.496 119.950 -0.005 0.000 2.405 193 F HA 0.283 4.810 4.527 -0.000 0.000 0.358 193 F C 0.167 176.046 175.800 0.131 0.000 1.151 193 F CA -0.499 57.520 58.000 0.031 0.000 1.161 193 F CB 0.353 39.308 39.000 -0.075 0.000 1.245 193 F HN 0.317 nan 8.300 nan 0.000 0.545 194 I N 5.276 126.005 120.570 0.266 0.000 2.396 194 I HA 0.037 4.206 4.170 -0.000 0.000 0.289 194 I C 0.122 176.392 176.117 0.256 0.000 1.056 194 I CA -0.779 60.654 61.300 0.221 0.000 1.365 194 I CB 0.535 38.593 38.000 0.098 0.000 1.407 194 I HN 0.301 nan 8.210 nan 0.000 0.509 195 L N 8.946 130.323 121.223 0.256 0.000 2.559 195 L HA 0.018 4.358 4.340 -0.000 0.000 0.274 195 L C 0.837 177.604 176.870 -0.172 0.000 1.205 195 L CA 0.747 55.480 54.840 -0.177 0.000 0.907 195 L CB 0.673 42.610 42.059 -0.203 0.000 1.153 195 L HN 0.548 nan 8.230 nan 0.000 0.490 196 V N -0.565 119.192 119.914 -0.263 0.000 3.392 196 V HA 0.520 4.640 4.120 -0.000 0.000 0.285 196 V C -0.296 175.693 176.094 -0.175 0.000 1.582 196 V CA -0.066 62.143 62.300 -0.153 0.000 1.034 196 V CB 0.524 32.301 31.823 -0.077 0.000 0.846 196 V HN 0.722 nan 8.190 nan 0.000 0.431 197 D N 1.665 121.905 120.400 -0.267 0.000 2.478 197 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 197 D C -0.967 175.171 176.300 -0.270 0.000 1.364 197 D CA -0.144 53.721 54.000 -0.223 0.000 0.987 197 D CB 2.159 42.849 40.800 -0.185 0.000 1.328 197 D HN 0.363 nan 8.370 nan 0.000 0.584 198 K N 0.837 121.118 120.400 -0.199 0.000 2.172 198 K HA 0.197 4.517 4.320 -0.000 0.000 0.276 198 K C -0.143 176.385 176.600 -0.121 0.000 1.013 198 K CA -0.555 55.626 56.287 -0.176 0.000 0.913 198 K CB 1.024 33.462 32.500 -0.104 0.000 1.055 198 K HN 0.219 nan 8.250 nan 0.000 0.461 199 D N 1.256 121.595 120.400 -0.102 0.000 2.697 199 D HA -0.164 4.476 4.640 -0.000 0.000 0.235 199 D C -0.861 175.397 176.300 -0.069 0.000 1.167 199 D CA 0.307 54.273 54.000 -0.056 0.000 0.656 199 D CB -0.567 40.218 40.800 -0.025 0.000 1.025 199 D HN 0.124 nan 8.370 nan 0.000 0.419 200 V N 1.648 121.506 119.914 -0.094 0.000 2.655 200 V HA 0.122 4.242 4.120 -0.000 0.000 0.300 200 V C 0.776 176.828 176.094 -0.071 0.000 1.044 200 V CA 0.466 62.710 62.300 -0.094 0.000 1.095 200 V CB 1.318 33.070 31.823 -0.118 0.000 0.952 200 V HN 0.110 nan 8.190 nan 0.000 0.485 201 K N 5.050 125.411 120.400 -0.065 0.000 2.443 201 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 201 K C -0.586 175.985 176.600 -0.049 0.000 0.933 201 K CA -0.680 55.578 56.287 -0.049 0.000 0.792 201 K CB 2.807 35.285 32.500 -0.038 0.000 1.185 201 K HN 0.593 nan 8.250 nan 0.000 0.425 202 I N 2.018 122.565 120.570 -0.038 0.000 2.638 202 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 202 I C 0.337 176.446 176.117 -0.013 0.000 1.088 202 I CA -0.186 61.097 61.300 -0.030 0.000 1.397 202 I CB 0.648 38.639 38.000 -0.016 0.000 1.414 202 I HN 0.353 nan 8.210 nan 0.000 0.566 203 K N 5.506 125.903 120.400 -0.005 0.000 2.440 203 K HA -0.076 4.244 4.320 -0.000 0.000 0.270 203 K C 0.817 177.430 176.600 0.022 0.000 0.980 203 K CA 0.151 56.444 56.287 0.009 0.000 0.953 203 K CB 0.571 33.082 32.500 0.019 0.000 0.925 203 K HN 0.503 nan 8.250 nan 0.000 0.497 204 K N 1.765 122.180 120.400 0.024 0.000 2.057 204 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 204 K C 0.196 176.829 176.600 0.055 0.000 1.049 204 K CA 1.621 57.928 56.287 0.034 0.000 0.931 204 K CB 0.209 32.726 32.500 0.029 0.000 0.714 204 K HN 0.329 nan 8.250 nan 0.000 0.440 205 K N -1.115 119.320 120.400 0.059 0.000 2.477 205 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 205 K C -0.921 175.718 176.600 0.066 0.000 0.952 205 K CA -0.788 55.552 56.287 0.089 0.000 0.826 205 K CB 2.105 34.665 32.500 0.101 0.000 1.331 205 K HN 0.184 nan 8.250 nan 0.000 0.437 206 G N 1.022 109.876 108.800 0.091 0.000 2.820 206 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 206 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 206 G C -0.593 174.141 174.900 -0.278 0.000 1.323 206 G CA -0.508 44.591 45.100 -0.001 0.000 1.055 206 G HN 0.591 nan 8.290 nan 0.000 0.520 207 K N -0.760 119.385 120.400 -0.425 0.000 2.536 207 K HA 0.367 4.687 4.320 -0.000 0.000 0.203 207 K C -0.412 175.821 176.600 -0.611 0.000 1.063 207 K CA 0.073 55.823 56.287 -0.896 0.000 1.063 207 K CB 0.697 32.925 32.500 -0.453 0.000 0.843 207 K HN 0.265 nan 8.250 nan 0.000 0.521 208 I N 1.197 121.665 120.570 -0.170 0.000 2.647 208 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 208 I C -0.999 175.368 176.117 0.417 0.000 1.078 208 I CA -1.441 59.930 61.300 0.118 0.000 1.048 208 I CB 1.665 39.678 38.000 0.021 0.000 1.239 208 I HN -0.005 nan 8.210 nan 0.000 0.421 209 Y N 3.180 123.667 120.300 0.312 0.000 2.524 209 Y HA 0.808 5.358 4.550 -0.000 0.000 0.344 209 Y C -0.645 175.373 175.900 0.198 0.000 1.012 209 Y CA -1.181 57.073 58.100 0.256 0.000 1.068 209 Y CB 1.865 40.443 38.460 0.196 0.000 1.249 209 Y HN 0.404 nan 8.280 nan 0.000 0.468 210 S N 5.097 120.963 115.700 0.277 0.000 2.677 210 S HA 0.812 5.282 4.470 -0.000 0.000 0.283 210 S C -1.460 173.256 174.600 0.192 0.000 1.159 210 S CA -0.597 57.761 58.200 0.262 0.000 1.001 210 S CB 0.199 63.654 63.200 0.425 0.000 1.032 210 S HN 1.192 nan 8.310 nan 0.000 0.487 211 L N 2.211 123.469 121.223 0.058 0.000 2.947 211 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 211 L C -1.341 175.084 176.870 -0.741 0.000 1.004 211 L CA -1.130 53.504 54.840 -0.343 0.000 0.937 211 L CB 1.489 43.392 42.059 -0.260 0.000 1.496 211 L HN 0.525 nan 8.230 nan 0.000 0.409 212 N N 1.446 119.517 118.700 -1.049 0.000 2.402 212 N HA 0.111 4.851 4.740 -0.000 0.000 0.259 212 N C 0.256 175.715 175.510 -0.084 0.000 1.167 212 N CA 0.261 52.893 53.050 -0.698 0.000 0.949 212 N CB 0.708 38.922 38.487 -0.455 0.000 1.212 212 N HN 0.802 nan 8.380 nan 0.000 0.493 213 E N 1.533 121.701 120.200 -0.052 0.000 2.502 213 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 213 E C 1.315 177.835 176.600 -0.133 0.000 1.062 213 E CA 0.021 56.455 56.400 0.056 0.000 0.867 213 E CB 0.215 29.983 29.700 0.114 0.000 0.888 213 E HN 0.679 nan 8.360 nan 0.000 0.510 214 G N 0.059 108.745 108.800 -0.191 0.000 2.708 214 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.210 214 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.210 214 G C 0.638 175.275 174.900 -0.440 0.000 1.141 214 G CA 0.293 45.216 45.100 -0.294 0.000 0.788 214 G HN 0.244 nan 8.290 nan 0.000 0.531 215 Y N -0.293 119.789 120.300 -0.364 0.000 2.531 215 Y HA 0.437 4.987 4.550 -0.000 0.000 0.249 215 Y C 2.412 177.710 175.900 -1.003 0.000 1.168 215 Y CA -0.500 57.318 58.100 -0.469 0.000 1.226 215 Y CB 0.322 38.637 38.460 -0.241 0.000 1.177 215 Y HN 0.188 nan 8.280 nan 0.000 0.527 216 A N 0.698 122.930 122.820 -0.980 0.000 1.971 216 A HA -0.341 3.979 4.320 -0.000 0.000 0.222 216 A C 2.302 179.559 177.584 -0.546 0.000 1.182 216 A CA 2.257 53.657 52.037 -1.061 0.000 0.649 216 A CB -0.486 18.273 19.000 -0.402 0.000 0.818 216 A HN 0.445 nan 8.150 nan 0.000 0.458 217 K N -0.949 119.264 120.400 -0.312 0.000 2.152 217 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 217 K C 0.593 177.145 176.600 -0.081 0.000 1.048 217 K CA 1.763 57.965 56.287 -0.141 0.000 0.933 217 K CB -0.133 32.311 32.500 -0.094 0.000 0.721 217 K HN 0.464 nan 8.250 nan 0.000 0.447 218 D N -0.611 119.737 120.400 -0.087 0.000 2.350 218 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 218 D C -0.115 176.286 176.300 0.168 0.000 1.031 218 D CA 0.108 54.134 54.000 0.042 0.000 0.861 218 D CB 0.054 40.907 40.800 0.089 0.000 0.926 218 D HN -0.016 nan 8.370 nan 0.000 0.520 219 F N 3.019 122.988 119.950 0.031 0.000 2.608 219 F HA 0.044 4.571 4.527 -0.000 0.000 0.380 219 F C 1.329 177.126 175.800 -0.005 0.000 1.083 219 F CA -1.283 56.724 58.000 0.012 0.000 1.266 219 F CB -0.169 38.839 39.000 0.013 0.000 1.076 219 F HN -0.078 nan 8.300 nan 0.000 0.574 220 D N 4.376 124.878 120.400 0.169 0.000 2.361 220 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 220 D C -2.239 174.041 176.300 -0.034 0.000 1.200 220 D CA -1.865 52.160 54.000 0.043 0.000 0.915 220 D CB 0.151 40.956 40.800 0.008 0.000 1.170 220 D HN 0.171 nan 8.370 nan 0.000 0.444 221 P HA 0.033 nan 4.420 nan 0.000 0.223 221 P C 1.032 177.994 177.300 -0.563 0.000 1.151 221 P CA 1.722 64.673 63.100 -0.249 0.000 0.787 221 P CB 0.060 31.662 31.700 -0.164 0.000 0.788 222 A N -0.361 122.048 122.820 -0.684 0.000 1.855 222 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 222 A C 2.294 179.767 177.584 -0.184 0.000 1.191 222 A CA 1.732 53.422 52.037 -0.579 0.000 0.613 222 A CB -1.650 17.054 19.000 -0.494 0.000 0.829 222 A HN -0.003 nan 8.150 nan 0.000 0.442 223 V N 0.080 119.974 119.914 -0.034 0.000 2.255 223 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 223 V C 2.778 178.874 176.094 0.003 0.000 1.051 223 V CA 2.597 64.917 62.300 0.034 0.000 1.018 223 V CB -1.426 30.240 31.823 -0.262 0.000 0.641 223 V HN 0.641 nan 8.190 nan 0.000 0.445 224 T N -0.419 114.151 114.554 0.027 0.000 2.624 224 T HA -0.323 4.027 4.350 -0.000 0.000 0.268 224 T C 1.865 176.586 174.700 0.035 0.000 1.041 224 T CA 2.153 64.310 62.100 0.096 0.000 1.159 224 T CB -0.313 68.614 68.868 0.099 0.000 0.863 224 T HN 0.698 nan 8.240 nan 0.000 0.434 225 E N -0.404 119.790 120.200 -0.011 0.000 2.072 225 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 225 E C 2.080 178.690 176.600 0.017 0.000 0.985 225 E CA 0.806 57.215 56.400 0.015 0.000 0.801 225 E CB -0.255 29.482 29.700 0.061 0.000 0.750 225 E HN 0.636 nan 8.360 nan 0.000 0.452 226 Y N 0.993 121.255 120.300 -0.064 0.000 2.181 226 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 226 Y C 1.941 177.758 175.900 -0.139 0.000 1.146 226 Y CA 1.530 59.598 58.100 -0.055 0.000 1.164 226 Y CB -0.045 38.465 38.460 0.085 0.000 0.982 226 Y HN 0.113 nan 8.280 nan 0.000 0.515 227 I N 0.268 120.714 120.570 -0.207 0.000 2.439 227 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 227 I C 2.225 178.150 176.117 -0.320 0.000 1.139 227 I CA 1.208 62.262 61.300 -0.410 0.000 1.438 227 I CB -1.390 36.492 38.000 -0.197 0.000 1.085 227 I HN 0.317 nan 8.210 nan 0.000 0.427 228 Q N 1.405 121.130 119.800 -0.126 0.000 2.050 228 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 228 Q C 2.355 178.341 176.000 -0.024 0.000 0.980 228 Q CA 1.708 57.519 55.803 0.013 0.000 0.840 228 Q CB -0.164 28.589 28.738 0.024 0.000 0.898 228 Q HN 0.325 nan 8.270 nan 0.000 0.424 229 R N -0.393 120.006 120.500 -0.169 0.000 2.127 229 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 229 R C 1.921 178.025 176.300 -0.326 0.000 1.134 229 R CA 1.242 57.218 56.100 -0.207 0.000 0.975 229 R CB -0.015 30.144 30.300 -0.235 0.000 0.865 229 R HN 0.075 nan 8.270 nan 0.000 0.447 230 K N 0.633 120.704 120.400 -0.549 0.000 2.228 230 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 230 K C 1.703 178.120 176.600 -0.306 0.000 1.051 230 K CA 1.148 57.061 56.287 -0.624 0.000 0.960 230 K CB 0.142 32.052 32.500 -0.983 0.000 0.743 230 K HN 0.234 nan 8.250 nan 0.000 0.458 231 K N -0.346 119.886 120.400 -0.281 0.000 2.099 231 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 231 K C 0.220 176.503 176.600 -0.529 0.000 1.047 231 K CA 0.699 56.764 56.287 -0.370 0.000 0.963 231 K CB 0.148 32.383 32.500 -0.443 0.000 0.759 231 K HN -0.040 nan 8.250 nan 0.000 0.451 232 F N 2.689 122.596 119.950 -0.071 0.000 2.453 232 F HA 0.294 4.821 4.527 -0.000 0.000 0.358 232 F C -2.401 173.364 175.800 -0.060 0.000 1.129 232 F CA -2.860 55.113 58.000 -0.045 0.000 1.200 232 F CB 0.771 39.749 39.000 -0.037 0.000 1.431 232 F HN -0.128 nan 8.300 nan 0.000 0.503 233 P HA 0.268 nan 4.420 nan 0.000 0.284 233 P C -2.191 175.134 177.300 0.042 0.000 1.253 233 P CA -1.470 61.643 63.100 0.021 0.000 0.800 233 P CB 1.605 33.307 31.700 0.004 0.000 0.961 234 P HA -0.131 nan 4.420 nan 0.000 0.210 234 P C 0.959 178.275 177.300 0.027 0.000 1.192 234 P CA 1.406 64.522 63.100 0.027 0.000 0.913 234 P CB -0.445 31.265 31.700 0.016 0.000 0.774 235 D N -1.013 119.402 120.400 0.024 0.000 2.424 235 D HA -0.241 4.399 4.640 -0.000 0.000 0.221 235 D C 0.440 176.757 176.300 0.028 0.000 0.978 235 D CA 1.262 55.277 54.000 0.026 0.000 0.971 235 D CB -1.515 39.303 40.800 0.029 0.000 0.869 235 D HN 0.270 nan 8.370 nan 0.000 0.506 236 N N -1.333 117.386 118.700 0.032 0.000 2.869 236 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 236 N C -0.682 174.848 175.510 0.033 0.000 1.104 236 N CA 0.993 54.062 53.050 0.032 0.000 0.760 236 N CB -1.644 36.859 38.487 0.026 0.000 1.108 236 N HN 0.486 nan 8.380 nan 0.000 0.555 237 S N -1.085 114.640 115.700 0.041 0.000 2.634 237 S HA 0.716 5.186 4.470 -0.000 0.000 0.261 237 S C 0.775 175.406 174.600 0.051 0.000 1.271 237 S CA -0.319 57.911 58.200 0.051 0.000 0.985 237 S CB 1.381 64.626 63.200 0.075 0.000 0.968 237 S HN 0.679 nan 8.310 nan 0.000 0.568 238 A N 1.640 124.491 122.820 0.051 0.000 2.462 238 A HA 0.557 4.877 4.320 -0.000 0.000 0.243 238 A C -2.144 175.495 177.584 0.092 0.000 1.076 238 A CA -1.220 50.844 52.037 0.045 0.000 0.773 238 A CB -1.110 17.902 19.000 0.020 0.000 1.010 238 A HN 0.713 nan 8.150 nan 0.000 0.493 239 P HA 0.214 nan 4.420 nan 0.000 0.272 239 P C -0.784 176.659 177.300 0.239 0.000 1.240 239 P CA 0.053 63.221 63.100 0.113 0.000 0.791 239 P CB 0.186 31.883 31.700 -0.006 0.000 0.978 240 Y N -0.283 120.040 120.300 0.038 0.000 2.307 240 Y HA 0.468 5.018 4.550 -0.000 0.000 0.324 240 Y C 1.456 177.412 175.900 0.093 0.000 1.238 240 Y CA -0.337 57.827 58.100 0.107 0.000 1.280 240 Y CB 0.167 38.781 38.460 0.256 0.000 1.248 240 Y HN 0.354 nan 8.280 nan 0.000 0.508 241 G N 0.701 109.566 108.800 0.108 0.000 2.420 241 G HA2 0.526 4.486 3.960 -0.000 0.000 0.284 241 G HA3 0.526 4.486 3.960 -0.000 0.000 0.284 241 G C -0.934 173.872 174.900 -0.157 0.000 1.177 241 G CA -0.423 44.667 45.100 -0.016 0.000 0.841 241 G HN 0.800 nan 8.290 nan 0.000 0.527 242 A N 2.372 125.007 122.820 -0.309 0.000 2.306 242 A HA 0.883 5.202 4.320 -0.000 0.000 0.314 242 A C 0.133 177.573 177.584 -0.241 0.000 1.164 242 A CA -0.652 51.036 52.037 -0.581 0.000 0.822 242 A CB 0.947 19.600 19.000 -0.579 0.000 1.130 242 A HN 0.577 nan 8.150 nan 0.000 0.496 243 R N 0.251 120.654 120.500 -0.163 0.000 2.626 243 R HA 0.451 4.791 4.340 -0.000 0.000 0.274 243 R C -2.277 174.105 176.300 0.136 0.000 1.031 243 R CA -0.495 55.600 56.100 -0.008 0.000 0.898 243 R CB 1.669 31.970 30.300 0.002 0.000 1.222 243 R HN 0.807 nan 8.270 nan 0.000 0.455 244 Y N 1.445 121.751 120.300 0.010 0.000 2.283 244 Y HA 0.131 4.680 4.550 -0.000 0.000 0.329 244 Y C 0.275 176.216 175.900 0.068 0.000 1.181 244 Y CA -0.383 57.757 58.100 0.068 0.000 1.283 244 Y CB 0.834 39.333 38.460 0.065 0.000 1.186 244 Y HN 0.328 nan 8.280 nan 0.000 0.436 245 V N 3.496 123.278 119.914 -0.220 0.000 2.515 245 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 245 V C 1.748 177.680 176.094 -0.271 0.000 1.058 245 V CA 2.081 64.277 62.300 -0.173 0.000 1.064 245 V CB -0.802 30.942 31.823 -0.131 0.000 0.675 245 V HN 1.301 nan 8.190 nan 0.000 0.461 246 G N 0.317 108.678 108.800 -0.732 0.000 2.132 246 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.234 246 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 246 G C 0.264 175.059 174.900 -0.176 0.000 0.989 246 G CA 0.386 45.186 45.100 -0.500 0.000 0.676 246 G HN 0.834 nan 8.290 nan 0.000 0.522 247 S N -0.627 114.946 115.700 -0.212 0.000 2.672 247 S HA 0.640 5.110 4.470 -0.000 0.000 0.291 247 S C 1.239 175.743 174.600 -0.159 0.000 1.145 247 S CA 0.244 58.384 58.200 -0.100 0.000 1.013 247 S CB 1.167 64.331 63.200 -0.060 0.000 1.017 247 S HN 0.310 nan 8.310 nan 0.000 0.487 248 M N 4.102 123.624 119.600 -0.131 0.000 2.086 248 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 248 M C 1.530 177.607 176.300 -0.372 0.000 1.067 248 M CA 1.980 57.122 55.300 -0.263 0.000 1.116 248 M CB -0.406 32.102 32.600 -0.152 0.000 1.348 248 M HN 0.721 nan 8.290 nan 0.000 0.407 249 V N 0.652 120.385 119.914 -0.301 0.000 2.380 249 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 249 V C 2.591 178.474 176.094 -0.353 0.000 1.063 249 V CA 1.998 64.040 62.300 -0.430 0.000 1.055 249 V CB -1.519 30.130 31.823 -0.290 0.000 0.657 249 V HN 0.605 nan 8.190 nan 0.000 0.455 250 A N -0.319 122.371 122.820 -0.216 0.000 1.898 250 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 250 A C 2.064 179.576 177.584 -0.119 0.000 1.181 250 A CA 1.803 53.766 52.037 -0.124 0.000 0.620 250 A CB -0.488 18.459 19.000 -0.087 0.000 0.819 250 A HN 0.560 nan 8.150 nan 0.000 0.442 251 D N -0.250 120.019 120.400 -0.219 0.000 2.123 251 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 251 D C 2.141 178.279 176.300 -0.270 0.000 0.976 251 D CA 1.383 55.257 54.000 -0.209 0.000 0.831 251 D CB -0.280 40.371 40.800 -0.247 0.000 0.974 251 D HN 0.217 nan 8.370 nan 0.000 0.469 252 V N 1.026 120.665 119.914 -0.458 0.000 2.295 252 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 252 V C 2.376 178.352 176.094 -0.196 0.000 1.049 252 V CA 1.758 63.821 62.300 -0.394 0.000 1.024 252 V CB -0.660 30.866 31.823 -0.497 0.000 0.648 252 V HN 0.197 nan 8.190 nan 0.000 0.447 253 H N 0.545 119.439 119.070 -0.294 0.000 2.289 253 H HA -0.221 4.335 4.556 -0.000 0.000 0.296 253 H C 2.511 177.816 175.328 -0.039 0.000 1.091 253 H CA 2.546 58.538 56.048 -0.093 0.000 1.274 253 H CB -0.182 29.555 29.762 -0.042 0.000 1.364 253 H HN 0.189 nan 8.280 nan 0.000 0.490 254 R N -0.479 120.029 120.500 0.014 0.000 2.096 254 R HA -0.152 4.187 4.340 -0.000 0.000 0.240 254 R C 1.924 178.240 176.300 0.027 0.000 1.139 254 R CA 2.136 58.265 56.100 0.048 0.000 0.952 254 R CB -0.537 29.845 30.300 0.136 0.000 0.854 254 R HN 0.424 nan 8.270 nan 0.000 0.436 255 T N 1.862 116.425 114.554 0.014 0.000 2.788 255 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 255 T C 1.717 176.408 174.700 -0.015 0.000 1.044 255 T CA 1.274 63.399 62.100 0.041 0.000 1.139 255 T CB -0.230 68.674 68.868 0.061 0.000 0.867 255 T HN 0.206 nan 8.240 nan 0.000 0.454 256 L N 1.254 122.424 121.223 -0.088 0.000 2.046 256 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 256 L C 2.351 179.113 176.870 -0.181 0.000 1.077 256 L CA 1.523 56.295 54.840 -0.114 0.000 0.747 256 L CB -0.516 41.481 42.059 -0.104 0.000 0.896 256 L HN 0.070 nan 8.230 nan 0.000 0.432 257 V N -1.439 118.288 119.914 -0.312 0.000 2.591 257 V HA -0.206 3.913 4.120 -0.000 0.000 0.249 257 V C 1.717 177.553 176.094 -0.431 0.000 1.053 257 V CA 1.568 63.606 62.300 -0.435 0.000 1.068 257 V CB -0.648 30.790 31.823 -0.642 0.000 0.689 257 V HN 0.468 nan 8.190 nan 0.000 0.462 258 Y N -0.202 120.051 120.300 -0.078 0.000 2.444 258 Y HA 0.557 5.107 4.550 -0.000 0.000 0.252 258 Y C 1.394 177.271 175.900 -0.038 0.000 1.091 258 Y CA 0.163 58.231 58.100 -0.052 0.000 1.276 258 Y CB 0.324 38.757 38.460 -0.045 0.000 1.170 258 Y HN 0.300 nan 8.280 nan 0.000 0.517 259 G N -0.144 108.718 108.800 0.103 0.000 2.795 259 G HA2 0.332 4.291 3.960 -0.000 0.000 0.664 259 G HA3 0.332 4.291 3.960 -0.000 0.000 0.664 259 G C 0.194 175.162 174.900 0.112 0.000 1.381 259 G CA -0.377 44.773 45.100 0.083 0.000 0.853 259 G HN 1.176 nan 8.290 nan 0.000 0.545 260 G N -1.223 107.658 108.800 0.135 0.000 2.378 260 G HA2 0.410 4.370 3.960 -0.000 0.000 0.198 260 G HA3 0.410 4.370 3.960 -0.000 0.000 0.198 260 G C -0.442 174.594 174.900 0.226 0.000 1.223 260 G CA 0.208 45.437 45.100 0.216 0.000 1.088 260 G HN 2.288 nan 8.290 nan 0.000 0.530 261 I N -0.402 120.336 120.570 0.281 0.000 2.722 261 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 261 I C -1.321 174.968 176.117 0.286 0.000 1.161 261 I CA -1.284 60.162 61.300 0.243 0.000 1.032 261 I CB 1.828 39.973 38.000 0.241 0.000 1.244 261 I HN 0.896 nan 8.210 nan 0.000 0.421 262 F N 7.865 127.852 119.950 0.063 0.000 2.551 262 F HA 0.818 5.345 4.527 -0.000 0.000 0.316 262 F C -2.059 173.740 175.800 -0.002 0.000 1.089 262 F CA -0.657 57.385 58.000 0.071 0.000 0.915 262 F CB 1.585 40.626 39.000 0.067 0.000 1.186 262 F HN 0.196 nan 8.300 nan 0.000 0.456 263 L N 6.396 127.028 121.223 -0.985 0.000 2.470 263 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 263 L C -1.754 174.581 176.870 -0.890 0.000 0.964 263 L CA -0.638 53.718 54.840 -0.806 0.000 0.839 263 L CB 1.732 43.468 42.059 -0.539 0.000 1.276 263 L HN 0.591 nan 8.230 nan 0.000 0.403 264 Y N 4.752 124.663 120.300 -0.649 0.000 2.787 264 Y HA 0.522 5.072 4.550 -0.000 0.000 0.352 264 Y C -2.515 173.245 175.900 -0.234 0.000 1.027 264 Y CA -2.506 55.395 58.100 -0.333 0.000 1.219 264 Y CB 1.056 39.444 38.460 -0.119 0.000 1.110 264 Y HN 0.399 nan 8.280 nan 0.000 0.614 265 P HA 0.333 nan 4.420 nan 0.000 0.279 265 P C -0.637 176.693 177.300 0.050 0.000 1.282 265 P CA -0.443 62.627 63.100 -0.051 0.000 0.788 265 P CB 1.123 32.721 31.700 -0.169 0.000 1.139 266 A N 1.115 123.957 122.820 0.037 0.000 2.388 266 A HA 0.429 4.749 4.320 -0.000 0.000 0.257 266 A C 0.398 178.016 177.584 0.057 0.000 1.095 266 A CA -0.080 51.982 52.037 0.042 0.000 0.791 266 A CB -0.930 18.094 19.000 0.040 0.000 1.029 266 A HN 0.775 nan 8.150 nan 0.000 0.489 267 N N 0.452 119.167 118.700 0.024 0.000 2.761 267 N HA 0.369 5.109 4.740 -0.000 0.000 0.283 267 N C 0.324 175.853 175.510 0.031 0.000 1.377 267 N CA -0.849 52.221 53.050 0.034 0.000 0.791 267 N CB 0.848 39.302 38.487 -0.055 0.000 1.540 267 N HN 0.402 nan 8.380 nan 0.000 0.539 268 K N -0.015 120.416 120.400 0.052 0.000 2.044 268 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 268 K C 0.928 177.555 176.600 0.045 0.000 1.049 268 K CA 1.595 57.912 56.287 0.050 0.000 0.927 268 K CB -0.208 32.326 32.500 0.057 0.000 0.713 268 K HN 0.475 nan 8.250 nan 0.000 0.443 269 K N -0.002 120.432 120.400 0.057 0.000 2.504 269 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 269 K C 0.003 176.620 176.600 0.028 0.000 1.036 269 K CA 0.438 56.761 56.287 0.060 0.000 0.984 269 K CB 0.411 32.980 32.500 0.115 0.000 0.788 269 K HN -0.091 nan 8.250 nan 0.000 0.488 270 S N 0.767 116.469 115.700 0.004 0.000 2.440 270 S HA 0.154 4.624 4.470 -0.000 0.000 0.142 270 S C -2.326 172.271 174.600 -0.005 0.000 1.578 270 S CA -0.861 57.331 58.200 -0.014 0.000 1.260 270 S CB 1.258 64.430 63.200 -0.045 0.000 1.407 270 S HN 0.029 nan 8.310 nan 0.000 0.392 271 P HA 0.028 nan 4.420 nan 0.000 0.225 271 P C 0.276 177.583 177.300 0.012 0.000 1.156 271 P CA 0.858 63.967 63.100 0.015 0.000 0.787 271 P CB -0.061 31.650 31.700 0.018 0.000 0.802 272 N N -0.319 118.381 118.700 -0.001 0.000 2.295 272 N HA 0.321 5.061 4.740 -0.000 0.000 0.221 272 N C 0.541 176.037 175.510 -0.023 0.000 1.129 272 N CA 0.193 53.240 53.050 -0.006 0.000 0.836 272 N CB 0.240 38.721 38.487 -0.009 0.000 1.040 272 N HN 0.093 nan 8.380 nan 0.000 0.494 273 G N 1.201 109.987 108.800 -0.024 0.000 2.756 273 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.678 273 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.678 273 G C 0.176 175.007 174.900 -0.114 0.000 1.349 273 G CA -0.008 45.061 45.100 -0.051 0.000 0.847 273 G HN 0.308 nan 8.290 nan 0.000 0.548 274 K N -0.962 119.290 120.400 -0.246 0.000 2.367 274 K HA 0.410 4.730 4.320 -0.000 0.000 0.198 274 K C 1.213 177.605 176.600 -0.346 0.000 1.132 274 K CA 0.312 56.381 56.287 -0.364 0.000 0.941 274 K CB -0.012 32.071 32.500 -0.695 0.000 1.052 274 K HN 0.562 nan 8.250 nan 0.000 0.507 275 L N 3.309 124.305 121.223 -0.377 0.000 2.417 275 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 275 L C 0.211 176.974 176.870 -0.178 0.000 1.158 275 L CA -0.919 53.782 54.840 -0.231 0.000 0.819 275 L CB 0.802 42.781 42.059 -0.133 0.000 1.112 275 L HN 0.146 nan 8.230 nan 0.000 0.458 276 R N 2.123 122.496 120.500 -0.211 0.000 2.390 276 R HA 0.116 4.455 4.340 -0.000 0.000 0.291 276 R C 0.727 176.821 176.300 -0.343 0.000 1.070 276 R CA -0.545 55.349 56.100 -0.342 0.000 1.014 276 R CB 0.951 30.849 30.300 -0.670 0.000 1.007 276 R HN 0.518 nan 8.270 nan 0.000 0.466 277 L N 3.508 124.572 121.223 -0.266 0.000 2.027 277 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 277 L C 1.951 178.720 176.870 -0.170 0.000 1.074 277 L CA 1.676 56.417 54.840 -0.166 0.000 0.745 277 L CB -0.290 41.711 42.059 -0.098 0.000 0.898 277 L HN 0.596 nan 8.230 nan 0.000 0.433 278 L N -1.043 120.034 121.223 -0.243 0.000 2.093 278 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 278 L C 1.728 178.628 176.870 0.049 0.000 1.085 278 L CA 1.697 56.504 54.840 -0.055 0.000 0.755 278 L CB -0.500 41.579 42.059 0.032 0.000 0.904 278 L HN 0.585 nan 8.230 nan 0.000 0.435 279 Y N -4.175 116.151 120.300 0.043 0.000 2.610 279 Y HA 0.369 4.919 4.550 -0.000 0.000 0.254 279 Y C 1.489 177.413 175.900 0.040 0.000 1.110 279 Y CA -0.625 57.505 58.100 0.050 0.000 1.238 279 Y CB -0.180 38.304 38.460 0.042 0.000 1.322 279 Y HN -0.023 nan 8.280 nan 0.000 0.547 280 E N -0.049 120.106 120.200 -0.075 0.000 2.756 280 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 280 E C 1.433 178.016 176.600 -0.028 0.000 1.022 280 E CA 0.802 57.192 56.400 -0.016 0.000 1.224 280 E CB -0.258 29.419 29.700 -0.039 0.000 1.252 280 E HN 0.302 nan 8.360 nan 0.000 0.494 281 C N 1.523 120.792 119.300 -0.051 0.000 2.436 281 C HA -0.082 4.377 4.460 -0.000 0.000 0.277 281 C C 2.473 177.469 174.990 0.009 0.000 1.241 281 C CA 1.031 60.042 59.018 -0.012 0.000 1.721 281 C CB -1.263 26.462 27.740 -0.025 0.000 2.043 281 C HN 0.465 nan 8.230 nan 0.000 0.472 282 N N 0.955 119.661 118.700 0.010 0.000 2.025 282 N HA -0.127 4.613 4.740 -0.000 0.000 0.194 282 N C -1.050 174.481 175.510 0.036 0.000 1.044 282 N CA 1.522 54.601 53.050 0.048 0.000 0.851 282 N CB -0.794 37.744 38.487 0.085 0.000 1.036 282 N HN 0.395 nan 8.380 nan 0.000 0.422 283 P HA -0.125 nan 4.420 nan 0.000 0.218 283 P C 1.073 178.374 177.300 0.001 0.000 1.148 283 P CA 1.169 64.229 63.100 -0.065 0.000 0.822 283 P CB 0.114 31.755 31.700 -0.099 0.000 0.784 284 M N -1.262 118.346 119.600 0.012 0.000 2.236 284 M HA 0.033 4.513 4.480 -0.000 0.000 0.266 284 M C 2.097 178.430 176.300 0.054 0.000 1.070 284 M CA 1.355 56.666 55.300 0.018 0.000 1.137 284 M CB -1.842 30.728 32.600 -0.050 0.000 1.378 284 M HN -0.111 nan 8.290 nan 0.000 0.426 285 A N -0.831 122.028 122.820 0.065 0.000 1.933 285 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 285 A C 2.145 179.789 177.584 0.100 0.000 1.175 285 A CA 1.429 53.509 52.037 0.071 0.000 0.628 285 A CB -1.068 17.972 19.000 0.067 0.000 0.814 285 A HN 0.501 nan 8.150 nan 0.000 0.444 286 Y N 0.406 120.697 120.300 -0.014 0.000 2.220 286 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 286 Y C 2.316 178.203 175.900 -0.022 0.000 1.129 286 Y CA 1.603 59.691 58.100 -0.020 0.000 1.161 286 Y CB -0.285 38.152 38.460 -0.040 0.000 0.997 286 Y HN 0.058 nan 8.280 nan 0.000 0.522 287 V N 0.297 120.346 119.914 0.225 0.000 2.255 287 V HA -0.399 3.721 4.120 -0.000 0.000 0.247 287 V C 2.481 178.594 176.094 0.032 0.000 1.051 287 V CA 2.162 64.535 62.300 0.121 0.000 1.018 287 V CB -0.697 31.217 31.823 0.152 0.000 0.641 287 V HN 0.427 nan 8.190 nan 0.000 0.445 288 M N -0.586 119.035 119.600 0.035 0.000 2.065 288 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 288 M C 2.223 178.505 176.300 -0.031 0.000 1.069 288 M CA 1.881 57.185 55.300 0.007 0.000 1.110 288 M CB -1.200 31.411 32.600 0.018 0.000 1.328 288 M HN 0.446 nan 8.290 nan 0.000 0.405 289 E N -0.315 119.849 120.200 -0.060 0.000 2.077 289 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 289 E C 2.005 178.524 176.600 -0.134 0.000 0.989 289 E CA 0.832 57.176 56.400 -0.095 0.000 0.800 289 E CB 0.060 29.694 29.700 -0.109 0.000 0.746 289 E HN 0.286 nan 8.360 nan 0.000 0.452 290 K N 0.184 120.459 120.400 -0.209 0.000 2.160 290 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 290 K C 1.627 178.169 176.600 -0.097 0.000 1.047 290 K CA 1.083 57.258 56.287 -0.187 0.000 0.930 290 K CB -0.229 32.137 32.500 -0.225 0.000 0.720 290 K HN 0.069 nan 8.250 nan 0.000 0.450 291 A N -0.085 122.692 122.820 -0.071 0.000 2.337 291 A HA 0.361 4.681 4.320 -0.000 0.000 0.227 291 A C 1.205 178.765 177.584 -0.040 0.000 1.259 291 A CA 0.749 52.756 52.037 -0.050 0.000 0.870 291 A CB -0.287 18.689 19.000 -0.040 0.000 0.927 291 A HN 0.355 nan 8.150 nan 0.000 0.497 292 G N -1.749 107.026 108.800 -0.042 0.000 2.159 292 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.256 292 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.256 292 G C 0.738 175.629 174.900 -0.016 0.000 0.977 292 G CA 0.414 45.497 45.100 -0.028 0.000 0.652 292 G HN 1.337 nan 8.290 nan 0.000 0.531 293 G N -1.122 107.669 108.800 -0.016 0.000 2.537 293 G HA2 0.746 4.706 3.960 -0.000 0.000 0.297 293 G HA3 0.746 4.706 3.960 -0.000 0.000 0.297 293 G C -0.013 174.885 174.900 -0.004 0.000 1.310 293 G CA -0.641 44.459 45.100 -0.001 0.000 1.027 293 G HN 0.411 nan 8.290 nan 0.000 0.505 294 M N -0.608 118.995 119.600 0.004 0.000 2.644 294 M HA 0.632 5.112 4.480 -0.000 0.000 0.304 294 M C -0.709 175.590 176.300 -0.001 0.000 1.215 294 M CA -0.831 54.468 55.300 -0.001 0.000 0.871 294 M CB 2.827 35.427 32.600 0.000 0.000 1.740 294 M HN 0.628 nan 8.290 nan 0.000 0.464 295 A N 1.253 124.069 122.820 -0.007 0.000 2.466 295 A HA 0.705 5.025 4.320 -0.000 0.000 0.284 295 A C -1.018 176.552 177.584 -0.024 0.000 1.049 295 A CA -0.535 51.497 52.037 -0.007 0.000 0.760 295 A CB 1.706 20.716 19.000 0.017 0.000 1.274 295 A HN 0.720 nan 8.150 nan 0.000 0.412 296 T N 0.248 114.769 114.554 -0.055 0.000 2.906 296 T HA 0.581 4.931 4.350 -0.000 0.000 0.295 296 T C 1.134 175.775 174.700 -0.099 0.000 1.061 296 T CA 0.490 62.545 62.100 -0.075 0.000 1.000 296 T CB 1.514 70.332 68.868 -0.084 0.000 1.103 296 T HN 1.263 nan 8.240 nan 0.000 0.486 297 T N -0.093 114.404 114.554 -0.095 0.000 3.081 297 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 297 T C 1.629 176.245 174.700 -0.139 0.000 1.100 297 T CA 1.118 63.163 62.100 -0.091 0.000 1.038 297 T CB -0.094 68.740 68.868 -0.056 0.000 0.962 297 T HN 1.443 nan 8.240 nan 0.000 0.516 298 G N 1.510 110.166 108.800 -0.239 0.000 2.345 298 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 298 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 298 G C 0.988 175.425 174.900 -0.772 0.000 1.058 298 G CA 0.355 45.080 45.100 -0.625 0.000 0.632 298 G HN 0.526 nan 8.290 nan 0.000 0.508 299 K N 0.653 120.866 120.400 -0.312 0.000 2.121 299 K HA 0.233 4.552 4.320 -0.000 0.000 0.203 299 K C 1.034 177.582 176.600 -0.087 0.000 1.041 299 K CA 1.278 57.491 56.287 -0.125 0.000 0.969 299 K CB 0.047 32.544 32.500 -0.006 0.000 0.799 299 K HN 0.637 nan 8.250 nan 0.000 0.456 300 E N 0.158 120.314 120.200 -0.074 0.000 2.416 300 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 300 E C -1.333 175.240 176.600 -0.044 0.000 0.935 300 E CA -1.017 55.357 56.400 -0.043 0.000 0.784 300 E CB 1.429 31.118 29.700 -0.018 0.000 1.301 300 E HN -0.001 nan 8.360 nan 0.000 0.454 301 A N 1.174 123.979 122.820 -0.025 0.000 2.511 301 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 301 A C 1.273 178.854 177.584 -0.004 0.000 1.069 301 A CA -0.241 51.787 52.037 -0.016 0.000 0.763 301 A CB 0.291 19.289 19.000 -0.003 0.000 1.001 301 A HN 0.476 nan 8.150 nan 0.000 0.498 302 V N 3.135 123.048 119.914 -0.001 0.000 2.392 302 V HA -0.266 3.853 4.120 -0.000 0.000 0.249 302 V C 2.346 178.459 176.094 0.032 0.000 1.059 302 V CA 2.249 64.554 62.300 0.009 0.000 1.051 302 V CB -0.879 30.953 31.823 0.014 0.000 0.658 302 V HN 0.828 nan 8.190 nan 0.000 0.455 303 L N -0.320 120.933 121.223 0.049 0.000 2.275 303 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 303 L C 1.901 178.814 176.870 0.072 0.000 1.119 303 L CA 1.181 56.071 54.840 0.083 0.000 0.790 303 L CB -0.495 41.625 42.059 0.102 0.000 0.919 303 L HN 0.386 nan 8.230 nan 0.000 0.443 304 D N -0.664 119.761 120.400 0.043 0.000 2.350 304 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 304 D C 0.645 176.957 176.300 0.021 0.000 1.031 304 D CA 0.241 54.261 54.000 0.032 0.000 0.861 304 D CB 0.422 41.235 40.800 0.021 0.000 0.926 304 D HN 0.023 nan 8.370 nan 0.000 0.520 305 V N 2.395 122.319 119.914 0.017 0.000 2.493 305 V HA -0.045 4.075 4.120 -0.000 0.000 0.292 305 V C 0.852 176.947 176.094 0.003 0.000 1.016 305 V CA 0.036 62.339 62.300 0.006 0.000 1.097 305 V CB 0.443 32.266 31.823 -0.001 0.000 0.947 305 V HN -0.012 nan 8.190 nan 0.000 0.479 306 I N 8.653 129.221 120.570 -0.004 0.000 2.379 306 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 306 I C -1.827 174.277 176.117 -0.022 0.000 1.063 306 I CA -1.434 59.857 61.300 -0.014 0.000 1.351 306 I CB 1.004 38.996 38.000 -0.013 0.000 1.410 306 I HN 0.511 nan 8.210 nan 0.000 0.505 307 P HA 0.292 nan 4.420 nan 0.000 0.278 307 P C 0.304 177.582 177.300 -0.036 0.000 1.258 307 P CA -0.364 62.713 63.100 -0.038 0.000 0.811 307 P CB 0.962 32.631 31.700 -0.052 0.000 1.063 308 T N -5.023 109.513 114.554 -0.029 0.000 3.029 308 T HA 0.225 4.575 4.350 -0.000 0.000 0.256 308 T C -0.127 174.563 174.700 -0.017 0.000 0.914 308 T CA -0.059 62.028 62.100 -0.021 0.000 0.880 308 T CB -0.009 68.852 68.868 -0.011 0.000 1.246 308 T HN 0.259 nan 8.240 nan 0.000 0.523 309 D N 1.231 121.619 120.400 -0.020 0.000 2.879 309 D HA 0.362 5.002 4.640 -0.000 0.000 0.236 309 D C 1.109 177.383 176.300 -0.044 0.000 1.171 309 D CA -0.533 53.458 54.000 -0.014 0.000 0.868 309 D CB 2.707 43.516 40.800 0.014 0.000 1.598 309 D HN 0.288 nan 8.370 nan 0.000 0.497 310 I N -1.084 119.432 120.570 -0.090 0.000 2.614 310 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 310 I C 0.776 176.761 176.117 -0.219 0.000 1.189 310 I CA 1.194 62.381 61.300 -0.188 0.000 1.462 310 I CB -0.111 37.710 38.000 -0.298 0.000 1.092 310 I HN 0.246 nan 8.210 nan 0.000 0.442 311 H N 1.922 121.023 119.070 0.052 0.000 2.592 311 H HA 0.238 4.794 4.556 -0.000 0.000 0.279 311 H C 0.388 175.695 175.328 -0.034 0.000 1.089 311 H CA -0.310 55.771 56.048 0.055 0.000 1.150 311 H CB 0.018 29.827 29.762 0.079 0.000 1.575 311 H HN 0.610 nan 8.280 nan 0.000 0.547 312 Q N 1.255 121.069 119.800 0.024 0.000 2.432 312 Q HA 0.160 4.500 4.340 -0.000 0.000 0.264 312 Q C -0.411 175.554 176.000 -0.060 0.000 1.035 312 Q CA 0.006 55.803 55.803 -0.011 0.000 0.908 312 Q CB 1.266 29.991 28.738 -0.021 0.000 1.280 312 Q HN 0.167 nan 8.270 nan 0.000 0.455 313 R N 0.420 120.888 120.500 -0.053 0.000 2.643 313 R HA 0.787 5.127 4.340 -0.000 0.000 0.272 313 R C -1.136 175.122 176.300 -0.069 0.000 0.995 313 R CA -0.379 55.673 56.100 -0.079 0.000 1.032 313 R CB 1.906 32.162 30.300 -0.073 0.000 1.126 313 R HN 0.778 nan 8.270 nan 0.000 0.505 314 A N 2.326 125.099 122.820 -0.079 0.000 2.455 314 A HA 0.541 4.860 4.320 -0.000 0.000 0.300 314 A C -2.633 174.920 177.584 -0.053 0.000 1.040 314 A CA -1.774 50.229 52.037 -0.055 0.000 0.697 314 A CB 1.508 20.477 19.000 -0.051 0.000 1.265 314 A HN 0.445 nan 8.150 nan 0.000 0.407 315 P HA 0.379 nan 4.420 nan 0.000 0.272 315 P C -0.602 176.676 177.300 -0.036 0.000 1.223 315 P CA -0.053 63.032 63.100 -0.026 0.000 0.784 315 P CB 1.473 33.166 31.700 -0.011 0.000 0.923 316 V N 3.228 123.116 119.914 -0.043 0.000 2.891 316 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 316 V C -1.330 174.679 176.094 -0.141 0.000 1.171 316 V CA -0.686 61.587 62.300 -0.045 0.000 0.943 316 V CB 1.943 33.803 31.823 0.062 0.000 1.037 316 V HN 0.293 nan 8.190 nan 0.000 0.427 317 I N 7.236 127.698 120.570 -0.181 0.000 2.534 317 I HA 0.763 4.933 4.170 -0.000 0.000 0.288 317 I C -0.930 175.109 176.117 -0.131 0.000 1.077 317 I CA -0.287 60.833 61.300 -0.300 0.000 1.051 317 I CB 1.863 39.462 38.000 -0.669 0.000 1.234 317 I HN 0.653 nan 8.210 nan 0.000 0.425 318 L N 3.835 125.046 121.223 -0.020 0.000 2.568 318 L HA 1.159 5.499 4.340 -0.000 0.000 0.257 318 L C -0.090 176.827 176.870 0.078 0.000 1.024 318 L CA -0.340 54.527 54.840 0.045 0.000 0.854 318 L CB 1.490 43.611 42.059 0.103 0.000 1.460 318 L HN 0.866 nan 8.230 nan 0.000 0.409 319 G N -0.755 108.082 108.800 0.062 0.000 2.260 319 G HA2 0.183 4.143 3.960 -0.000 0.000 0.250 319 G HA3 0.183 4.143 3.960 -0.000 0.000 0.250 319 G C -1.058 173.878 174.900 0.060 0.000 1.340 319 G CA -0.418 44.728 45.100 0.076 0.000 1.056 319 G HN 0.873 nan 8.290 nan 0.000 0.471 320 S N 3.044 118.791 115.700 0.078 0.000 2.593 320 S HA 0.265 4.735 4.470 -0.000 0.000 0.300 320 S C -0.677 173.966 174.600 0.070 0.000 1.267 320 S CA 0.345 58.589 58.200 0.072 0.000 1.065 320 S CB 1.404 64.661 63.200 0.095 0.000 0.807 320 S HN 0.534 nan 8.310 nan 0.000 0.499 321 P HA -0.128 nan 4.420 nan 0.000 0.215 321 P C 0.688 178.024 177.300 0.060 0.000 1.153 321 P CA 1.138 64.264 63.100 0.044 0.000 0.853 321 P CB 0.079 31.797 31.700 0.030 0.000 0.788 322 D N -0.242 120.204 120.400 0.076 0.000 2.144 322 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 322 D C 1.748 178.127 176.300 0.131 0.000 0.984 322 D CA 1.052 55.108 54.000 0.095 0.000 0.834 322 D CB -0.670 40.190 40.800 0.100 0.000 0.955 322 D HN 0.184 nan 8.370 nan 0.000 0.465 323 D N -0.092 120.403 120.400 0.158 0.000 2.103 323 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 323 D C 2.348 178.718 176.300 0.117 0.000 0.978 323 D CA 0.556 54.684 54.000 0.214 0.000 0.829 323 D CB -0.148 40.815 40.800 0.272 0.000 0.981 323 D HN 0.068 nan 8.370 nan 0.000 0.464 324 V N 1.701 121.651 119.914 0.059 0.000 2.287 324 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 324 V C 2.769 178.889 176.094 0.043 0.000 1.053 324 V CA 1.195 63.494 62.300 -0.000 0.000 1.027 324 V CB -0.635 31.183 31.823 -0.007 0.000 0.646 324 V HN 0.171 nan 8.190 nan 0.000 0.447 325 L N -0.209 121.049 121.223 0.058 0.000 2.012 325 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 325 L C 2.680 179.594 176.870 0.073 0.000 1.073 325 L CA 2.175 57.051 54.840 0.060 0.000 0.748 325 L CB -0.550 41.542 42.059 0.055 0.000 0.891 325 L HN 0.432 nan 8.230 nan 0.000 0.431 326 E N -0.180 120.084 120.200 0.107 0.000 2.085 326 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 326 E C 2.114 178.782 176.600 0.113 0.000 0.994 326 E CA 1.401 57.891 56.400 0.149 0.000 0.801 326 E CB -0.127 29.730 29.700 0.261 0.000 0.743 326 E HN 0.422 nan 8.360 nan 0.000 0.453 327 F N 0.917 120.719 119.950 -0.246 0.000 2.171 327 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 327 F C 1.804 177.527 175.800 -0.128 0.000 1.090 327 F CA 1.159 58.888 58.000 -0.451 0.000 1.293 327 F CB -0.064 38.431 39.000 -0.842 0.000 1.013 327 F HN -0.011 nan 8.300 nan 0.000 0.486 328 L N 0.126 121.344 121.223 -0.008 0.000 2.201 328 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 328 L C 2.365 179.216 176.870 -0.030 0.000 1.105 328 L CA 1.339 56.161 54.840 -0.031 0.000 0.775 328 L CB -0.544 41.536 42.059 0.036 0.000 0.913 328 L HN 0.099 nan 8.230 nan 0.000 0.440 329 K N -0.651 119.737 120.400 -0.019 0.000 2.097 329 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 329 K C 1.989 178.577 176.600 -0.021 0.000 1.050 329 K CA 0.956 57.243 56.287 -0.001 0.000 0.938 329 K CB -0.041 32.471 32.500 0.020 0.000 0.718 329 K HN 0.070 nan 8.250 nan 0.000 0.442 330 V N 0.443 120.319 119.914 -0.065 0.000 2.427 330 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 330 V C 1.883 177.925 176.094 -0.086 0.000 1.051 330 V CA 1.540 63.806 62.300 -0.058 0.000 1.048 330 V CB -0.518 31.260 31.823 -0.076 0.000 0.666 330 V HN 0.283 nan 8.190 nan 0.000 0.456 331 Y N 1.259 121.315 120.300 -0.407 0.000 2.089 331 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 331 Y C 2.641 178.475 175.900 -0.111 0.000 1.139 331 Y CA 2.238 60.141 58.100 -0.329 0.000 1.123 331 Y CB -0.146 38.074 38.460 -0.401 0.000 0.980 331 Y HN 0.210 nan 8.280 nan 0.000 0.493 332 E N 0.594 120.856 120.200 0.102 0.000 2.187 332 E HA -0.261 4.088 4.350 -0.000 0.000 0.199 332 E C 2.138 178.719 176.600 -0.032 0.000 1.004 332 E CA 1.622 58.054 56.400 0.053 0.000 0.813 332 E CB -0.209 29.519 29.700 0.046 0.000 0.736 332 E HN 0.363 nan 8.360 nan 0.000 0.468 333 K N -0.696 119.674 120.400 -0.050 0.000 2.062 333 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 333 K C 0.911 177.377 176.600 -0.225 0.000 1.051 333 K CA 1.200 57.412 56.287 -0.125 0.000 0.941 333 K CB -0.091 32.328 32.500 -0.135 0.000 0.719 333 K HN 0.276 nan 8.250 nan 0.000 0.440 334 H N -0.392 118.561 119.070 -0.196 0.000 2.566 334 H HA 0.107 4.663 4.556 -0.000 0.000 0.280 334 H C 0.938 176.109 175.328 -0.263 0.000 1.042 334 H CA 0.594 56.509 56.048 -0.222 0.000 1.168 334 H CB 0.434 30.043 29.762 -0.255 0.000 1.340 334 H HN 0.255 nan 8.280 nan 0.000 0.597 335 S N -1.395 114.216 115.700 -0.148 0.000 1.991 335 S HA -0.278 4.192 4.470 -0.000 0.000 0.246 335 S C 0.504 175.009 174.600 -0.158 0.000 0.933 335 S CA 1.395 59.523 58.200 -0.121 0.000 1.899 335 S CB -1.364 61.784 63.200 -0.087 0.000 1.228 335 S HN 1.036 nan 8.310 nan 0.000 0.496 336 A N 0.000 122.653 122.820 -0.279 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486