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 3i16_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLESTKQFL KKYNINDRVL KLYETAXNDI QNQFKILDDI REFNQLKVLN DATA SEQUENCE AFQEERISEA HFTNSSGYGY GDIGRDSLDA VYARVFNTES ALVRPHFVNG DATA SEQUENCE THALGAALFG NLRPGNTXLS VCGEPYDTLH DVIGITENSN XGSLKEFGIN DATA SEQUENCE YKQVDLKEDG KPNLEEIEKV LKEDESITLV HIQRSTGYGW RRALLIEDIK DATA SEQUENCE SIVDCVKNIR KDIICFVDNC YGEFXDTKEP TDVGADLIAG SLIKNIGGGI DATA SEQUENCE APTGGYLAGT KDCIEKTSYR LTVPGIGGEC GSTFGVVRSX YQGLFLAPHI DATA SEQUENCE SXEALKGAIL CSRIXELAGF EVXPKYDEKR SDIIQSIKFN DKDKLIEFCK DATA SEQUENCE GIQTGSPIDS FVSCEPWDXP GYTDQVIXAA GAFIQGSSIE LSADAPIREP DATA SEQUENCE YIAYLQGGLT FDHAKIGILI ALSRIVK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.951 174.900 0.086 0.000 0.946 0 G CA 0.000 45.143 45.100 0.071 0.000 0.502 3 E N 0.878 121.115 120.200 0.062 0.000 2.110 3 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 3 E C 1.744 178.387 176.600 0.072 0.000 0.988 3 E CA 2.157 58.594 56.400 0.060 0.000 0.804 3 E CB 0.204 29.932 29.700 0.048 0.000 0.745 3 E HN 0.648 nan 8.360 nan 0.000 0.458 4 S N -1.220 114.526 115.700 0.077 0.000 2.382 4 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 4 S C 2.110 176.806 174.600 0.159 0.000 1.027 4 S CA 1.602 59.860 58.200 0.097 0.000 0.991 4 S CB -0.932 62.322 63.200 0.091 0.000 0.823 4 S HN 0.266 nan 8.310 nan 0.000 0.469 5 T N 2.464 117.101 114.554 0.140 0.000 2.777 5 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 5 T C 1.777 176.552 174.700 0.124 0.000 1.040 5 T CA 1.484 63.665 62.100 0.135 0.000 1.141 5 T CB -0.275 68.629 68.868 0.059 0.000 0.868 5 T HN 0.521 nan 8.240 nan 0.000 0.444 6 K N 0.840 121.298 120.400 0.096 0.000 2.057 6 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 6 K C 2.654 179.323 176.600 0.114 0.000 1.049 6 K CA 0.983 57.321 56.287 0.086 0.000 0.931 6 K CB -0.082 32.462 32.500 0.073 0.000 0.714 6 K HN 0.238 nan 8.250 nan 0.000 0.440 7 Q N -0.101 119.771 119.800 0.120 0.000 2.167 7 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 7 Q C 2.020 178.129 176.000 0.180 0.000 0.970 7 Q CA 1.100 56.969 55.803 0.111 0.000 0.855 7 Q CB -0.243 28.534 28.738 0.065 0.000 0.911 7 Q HN 0.254 nan 8.270 nan 0.000 0.438 8 F N 1.347 121.334 119.950 0.060 0.000 2.113 8 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 8 F C 2.086 177.984 175.800 0.163 0.000 1.103 8 F CA 0.779 58.837 58.000 0.097 0.000 1.248 8 F CB -0.510 38.541 39.000 0.085 0.000 0.999 8 F HN -0.027 nan 8.300 nan 0.000 0.475 9 L N 0.021 121.440 121.223 0.327 0.000 2.079 9 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 9 L C 2.378 179.392 176.870 0.240 0.000 1.081 9 L CA 1.390 56.347 54.840 0.196 0.000 0.752 9 L CB -0.664 41.406 42.059 0.019 0.000 0.896 9 L HN 0.073 nan 8.230 nan 0.000 0.433 10 K N -0.247 120.266 120.400 0.188 0.000 2.209 10 K HA -0.133 4.186 4.320 -0.000 0.000 0.204 10 K C 2.091 178.776 176.600 0.143 0.000 1.048 10 K CA 0.961 57.331 56.287 0.137 0.000 0.940 10 K CB -0.209 32.346 32.500 0.092 0.000 0.729 10 K HN 0.168 nan 8.250 nan 0.000 0.451 11 K N 0.058 120.570 120.400 0.187 0.000 2.442 11 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 11 K C 1.177 177.781 176.600 0.007 0.000 1.042 11 K CA 0.800 57.142 56.287 0.091 0.000 0.958 11 K CB -0.417 32.129 32.500 0.076 0.000 0.766 11 K HN 0.355 nan 8.250 nan 0.000 0.474 12 Y N 0.492 120.840 120.300 0.080 0.000 2.493 12 Y HA 0.242 4.792 4.550 -0.000 0.000 0.275 12 Y C 0.955 176.871 175.900 0.026 0.000 1.183 12 Y CA -0.725 57.402 58.100 0.045 0.000 1.258 12 Y CB -0.148 38.326 38.460 0.022 0.000 1.108 12 Y HN 0.178 nan 8.280 nan 0.000 0.521 13 N N 0.582 119.364 118.700 0.138 0.000 2.741 13 N HA -0.232 4.507 4.740 -0.000 0.000 0.250 13 N C -0.798 174.767 175.510 0.093 0.000 1.115 13 N CA 0.382 53.486 53.050 0.090 0.000 0.724 13 N CB -1.495 37.029 38.487 0.063 0.000 1.090 13 N HN 0.380 nan 8.380 nan 0.000 0.558 14 I N 1.306 121.941 120.570 0.108 0.000 2.396 14 I HA 0.106 4.275 4.170 -0.000 0.000 0.289 14 I C 0.862 177.019 176.117 0.066 0.000 1.056 14 I CA -0.559 60.785 61.300 0.073 0.000 1.365 14 I CB 0.523 38.550 38.000 0.046 0.000 1.407 14 I HN 0.315 nan 8.210 nan 0.000 0.509 15 N N 3.794 122.530 118.700 0.060 0.000 2.476 15 N HA 0.215 4.955 4.740 -0.000 0.000 0.276 15 N C 0.198 175.743 175.510 0.057 0.000 1.204 15 N CA -0.687 52.397 53.050 0.057 0.000 0.974 15 N CB 0.724 39.243 38.487 0.054 0.000 1.204 15 N HN 0.326 nan 8.380 nan 0.000 0.543 16 D N -0.535 119.897 120.400 0.052 0.000 2.178 16 D HA -0.155 4.484 4.640 -0.000 0.000 0.201 16 D C 1.604 177.937 176.300 0.056 0.000 0.980 16 D CA 0.993 55.025 54.000 0.053 0.000 0.842 16 D CB -0.134 40.692 40.800 0.044 0.000 0.948 16 D HN 0.643 nan 8.370 nan 0.000 0.472 17 R N 0.703 121.235 120.500 0.053 0.000 2.081 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 17 R C 2.074 178.416 176.300 0.070 0.000 1.131 17 R CA 1.012 57.144 56.100 0.053 0.000 0.960 17 R CB -0.190 30.140 30.300 0.049 0.000 0.856 17 R HN -0.006 nan 8.270 nan 0.000 0.436 18 V N 1.254 121.215 119.914 0.079 0.000 2.358 18 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 18 V C 2.339 178.505 176.094 0.120 0.000 1.047 18 V CA 1.570 63.929 62.300 0.098 0.000 1.035 18 V CB -0.340 31.537 31.823 0.090 0.000 0.658 18 V HN 0.336 nan 8.190 nan 0.000 0.452 19 L N -0.062 121.225 121.223 0.106 0.000 2.046 19 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 19 L C 2.572 179.545 176.870 0.172 0.000 1.077 19 L CA 1.849 56.777 54.840 0.146 0.000 0.747 19 L CB -0.554 41.568 42.059 0.105 0.000 0.896 19 L HN 0.295 nan 8.230 nan 0.000 0.432 20 K N 0.694 121.156 120.400 0.104 0.000 2.097 20 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 20 K C 1.972 178.602 176.600 0.050 0.000 1.050 20 K CA 1.312 57.638 56.287 0.065 0.000 0.938 20 K CB -0.279 32.245 32.500 0.041 0.000 0.718 20 K HN 0.133 nan 8.250 nan 0.000 0.442 21 L N -0.070 121.196 121.223 0.071 0.000 2.042 21 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 21 L C 2.341 179.251 176.870 0.067 0.000 1.076 21 L CA 1.624 56.499 54.840 0.059 0.000 0.749 21 L CB -0.622 41.487 42.059 0.084 0.000 0.893 21 L HN 0.286 nan 8.230 nan 0.000 0.432 22 Y N 0.845 121.156 120.300 0.019 0.000 2.145 22 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 22 Y C 2.555 178.462 175.900 0.012 0.000 1.145 22 Y CA 1.593 59.705 58.100 0.019 0.000 1.148 22 Y CB -0.142 38.328 38.460 0.018 0.000 0.981 22 Y HN 0.126 nan 8.280 nan 0.000 0.507 23 E N -0.222 119.833 120.200 -0.242 0.000 2.077 23 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 23 E C 2.160 178.607 176.600 -0.256 0.000 0.989 23 E CA 1.911 58.125 56.400 -0.309 0.000 0.800 23 E CB -0.613 29.041 29.700 -0.077 0.000 0.746 23 E HN 0.544 nan 8.360 nan 0.000 0.452 24 T N 1.831 116.289 114.554 -0.159 0.000 2.708 24 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 24 T C 1.202 175.788 174.700 -0.191 0.000 1.037 24 T CA 1.038 63.053 62.100 -0.141 0.000 1.146 24 T CB -0.267 68.546 68.868 -0.092 0.000 0.865 24 T HN 0.274 nan 8.240 nan 0.000 0.435 28 D N 1.837 122.102 120.400 -0.225 0.000 2.178 28 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 28 D C 1.829 177.996 176.300 -0.221 0.000 0.980 28 D CA 0.943 54.793 54.000 -0.249 0.000 0.842 28 D CB 0.095 40.649 40.800 -0.411 0.000 0.948 28 D HN 0.617 nan 8.370 nan 0.000 0.472 29 I N -2.022 118.377 120.570 -0.286 0.000 3.883 29 I HA 0.053 4.222 4.170 -0.000 0.000 0.326 29 I C 1.412 177.231 176.117 -0.497 0.000 1.283 29 I CA 0.063 61.215 61.300 -0.246 0.000 1.161 29 I CB 0.138 37.989 38.000 -0.249 0.000 1.012 29 I HN -0.284 nan 8.210 nan 0.000 0.421 30 Q N 2.289 121.812 119.800 -0.461 0.000 2.077 30 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 30 Q C 1.774 177.617 176.000 -0.260 0.000 0.989 30 Q CA 1.842 57.369 55.803 -0.460 0.000 0.853 30 Q CB -0.696 27.894 28.738 -0.247 0.000 0.907 30 Q HN 0.620 nan 8.270 nan 0.000 0.418 31 N N 0.322 118.942 118.700 -0.133 0.000 2.223 31 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 31 N C 1.607 177.114 175.510 -0.004 0.000 1.016 31 N CA 0.722 53.744 53.050 -0.047 0.000 0.863 31 N CB -0.085 38.388 38.487 -0.024 0.000 0.983 31 N HN 0.287 nan 8.380 nan 0.000 0.429 32 Q N -0.259 119.543 119.800 0.002 0.000 2.226 32 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 32 Q C 1.508 177.648 176.000 0.233 0.000 0.975 32 Q CA 0.723 56.583 55.803 0.095 0.000 0.866 32 Q CB -0.331 28.491 28.738 0.140 0.000 0.915 32 Q HN 0.371 nan 8.270 nan 0.000 0.440 33 F N 1.382 121.301 119.950 -0.053 0.000 2.259 33 F HA -0.049 4.478 4.527 0.000 0.000 0.298 33 F C 2.085 177.841 175.800 -0.073 0.000 1.088 33 F CA 0.553 58.498 58.000 -0.091 0.000 1.358 33 F CB -0.482 38.434 39.000 -0.141 0.000 1.040 33 F HN 0.067 nan 8.300 nan 0.000 0.505 34 K N 0.435 120.913 120.400 0.131 0.000 2.063 34 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 34 K C 2.062 178.682 176.600 0.033 0.000 1.048 34 K CA 1.620 57.941 56.287 0.058 0.000 0.928 34 K CB -0.407 32.113 32.500 0.032 0.000 0.713 34 K HN 0.226 nan 8.250 nan 0.000 0.442 35 I N 1.320 121.910 120.570 0.033 0.000 2.208 35 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 35 I C 2.214 178.333 176.117 0.002 0.000 1.097 35 I CA 1.340 62.647 61.300 0.012 0.000 1.363 35 I CB -0.435 37.570 38.000 0.009 0.000 1.051 35 I HN 0.132 nan 8.210 nan 0.000 0.413 36 L N 0.218 121.442 121.223 0.002 0.000 2.083 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 36 L C 2.109 178.952 176.870 -0.044 0.000 1.083 36 L CA 1.187 56.006 54.840 -0.035 0.000 0.752 36 L CB -0.801 41.206 42.059 -0.087 0.000 0.899 36 L HN 0.262 nan 8.230 nan 0.000 0.433 37 D N 0.047 120.426 120.400 -0.035 0.000 2.178 37 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 37 D C 1.762 178.058 176.300 -0.008 0.000 0.974 37 D CA 1.024 55.005 54.000 -0.032 0.000 0.841 37 D CB -0.197 40.592 40.800 -0.018 0.000 0.953 37 D HN 0.312 nan 8.370 nan 0.000 0.478 38 D N 0.392 120.794 120.400 0.003 0.000 2.117 38 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 38 D C 2.318 178.639 176.300 0.035 0.000 0.982 38 D CA 0.413 54.423 54.000 0.016 0.000 0.828 38 D CB -0.194 40.609 40.800 0.006 0.000 0.967 38 D HN 0.278 nan 8.370 nan 0.000 0.464 39 I N 0.625 121.206 120.570 0.019 0.000 2.252 39 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 39 I C 2.648 178.809 176.117 0.074 0.000 1.102 39 I CA 0.789 62.113 61.300 0.040 0.000 1.385 39 I CB -0.156 37.852 38.000 0.012 0.000 1.064 39 I HN -0.088 nan 8.210 nan 0.000 0.414 40 R N 1.114 121.624 120.500 0.015 0.000 2.081 40 R HA -0.243 4.097 4.340 -0.000 0.000 0.235 40 R C 2.227 178.510 176.300 -0.029 0.000 1.131 40 R CA 1.927 58.011 56.100 -0.026 0.000 0.960 40 R CB -0.217 30.040 30.300 -0.071 0.000 0.856 40 R HN 0.397 nan 8.270 nan 0.000 0.436 41 E N -0.399 119.802 120.200 0.002 0.000 2.038 41 E HA -0.252 4.097 4.350 -0.000 0.000 0.195 41 E C 1.763 178.366 176.600 0.004 0.000 1.000 41 E CA 1.572 57.968 56.400 -0.006 0.000 0.803 41 E CB -0.297 29.415 29.700 0.021 0.000 0.750 41 E HN 0.390 nan 8.360 nan 0.000 0.448 42 F N 1.858 121.776 119.950 -0.054 0.000 2.095 42 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 42 F C 1.973 177.737 175.800 -0.060 0.000 1.104 42 F CA 1.794 59.768 58.000 -0.044 0.000 1.232 42 F CB -0.232 38.752 39.000 -0.026 0.000 0.987 42 F HN 0.056 nan 8.300 nan 0.000 0.475 43 N N 0.314 119.080 118.700 0.109 0.000 2.244 43 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 43 N C 1.770 177.122 175.510 -0.263 0.000 1.016 43 N CA 1.230 54.270 53.050 -0.016 0.000 0.866 43 N CB -0.541 37.988 38.487 0.071 0.000 0.980 43 N HN 0.421 nan 8.380 nan 0.000 0.430 44 Q N 0.712 120.347 119.800 -0.275 0.000 2.079 44 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 44 Q C 1.907 177.714 176.000 -0.322 0.000 0.974 44 Q CA 0.902 56.484 55.803 -0.367 0.000 0.840 44 Q CB -0.403 28.151 28.738 -0.308 0.000 0.898 44 Q HN 0.269 nan 8.270 nan 0.000 0.430 45 L N 0.668 121.719 121.223 -0.287 0.000 2.093 45 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 45 L C 2.151 178.850 176.870 -0.285 0.000 1.085 45 L CA 2.076 56.757 54.840 -0.265 0.000 0.755 45 L CB -0.688 41.198 42.059 -0.288 0.000 0.904 45 L HN 0.255 nan 8.230 nan 0.000 0.435 46 K N -1.041 119.114 120.400 -0.408 0.000 2.032 46 K HA -0.161 4.158 4.320 -0.000 0.000 0.209 46 K C 1.835 178.359 176.600 -0.127 0.000 1.048 46 K CA 2.122 58.227 56.287 -0.303 0.000 0.927 46 K CB -0.172 32.158 32.500 -0.283 0.000 0.712 46 K HN 0.288 nan 8.250 nan 0.000 0.441 47 V N 1.412 121.248 119.914 -0.130 0.000 2.358 47 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 47 V C 2.272 178.480 176.094 0.190 0.000 1.047 47 V CA 1.444 63.746 62.300 0.003 0.000 1.035 47 V CB -0.454 31.289 31.823 -0.134 0.000 0.658 47 V HN 0.368 nan 8.190 nan 0.000 0.452 48 L N 0.983 122.249 121.223 0.072 0.000 2.012 48 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 48 L C 2.258 179.229 176.870 0.168 0.000 1.073 48 L CA 2.217 57.168 54.840 0.185 0.000 0.748 48 L CB -1.094 41.020 42.059 0.093 0.000 0.891 48 L HN 0.402 nan 8.230 nan 0.000 0.431 49 N N -0.437 118.301 118.700 0.064 0.000 2.104 49 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 49 N C 1.778 177.340 175.510 0.086 0.000 1.024 49 N CA 1.502 54.578 53.050 0.045 0.000 0.853 49 N CB 0.004 38.477 38.487 -0.023 0.000 1.008 49 N HN 0.522 nan 8.380 nan 0.000 0.424 50 A N 0.471 123.355 122.820 0.106 0.000 1.902 50 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 50 A C 1.976 179.626 177.584 0.110 0.000 1.181 50 A CA 0.996 53.086 52.037 0.088 0.000 0.623 50 A CB -0.982 18.054 19.000 0.060 0.000 0.818 50 A HN 0.338 nan 8.150 nan 0.000 0.443 51 F N 0.201 120.183 119.950 0.052 0.000 2.095 51 F HA -0.229 4.297 4.527 -0.000 0.000 0.298 51 F C 2.810 178.601 175.800 -0.015 0.000 1.104 51 F CA 2.149 60.171 58.000 0.037 0.000 1.232 51 F CB -0.435 38.593 39.000 0.046 0.000 0.987 51 F HN 0.312 nan 8.300 nan 0.000 0.475 52 Q N -0.425 119.491 119.800 0.193 0.000 2.123 52 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 52 Q C 2.107 178.134 176.000 0.045 0.000 0.966 52 Q CA 1.163 57.020 55.803 0.090 0.000 0.845 52 Q CB -0.206 28.573 28.738 0.068 0.000 0.907 52 Q HN 0.345 nan 8.270 nan 0.000 0.439 53 E N 0.812 121.037 120.200 0.041 0.000 2.153 53 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 53 E C 1.472 178.075 176.600 0.005 0.000 0.988 53 E CA 0.865 57.277 56.400 0.021 0.000 0.811 53 E CB 0.087 29.800 29.700 0.022 0.000 0.746 53 E HN 0.324 nan 8.360 nan 0.000 0.466 54 E N 0.370 120.562 120.200 -0.013 0.000 2.489 54 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 54 E C -0.065 176.491 176.600 -0.073 0.000 1.057 54 E CA -0.121 56.248 56.400 -0.052 0.000 0.866 54 E CB -0.037 29.602 29.700 -0.101 0.000 0.916 54 E HN 0.190 nan 8.360 nan 0.000 0.500 55 R N 0.774 121.253 120.500 -0.035 0.000 3.333 55 R HA -0.166 4.174 4.340 -0.000 0.000 0.256 55 R C -0.111 176.155 176.300 -0.057 0.000 1.010 55 R CA 0.199 56.288 56.100 -0.017 0.000 0.680 55 R CB -1.681 28.628 30.300 0.016 0.000 1.102 55 R HN 0.094 nan 8.270 nan 0.000 0.440 56 I N 1.199 121.674 120.570 -0.159 0.000 2.683 56 I HA -0.014 4.155 4.170 -0.000 0.000 0.286 56 I C 1.469 177.513 176.117 -0.122 0.000 1.175 56 I CA 0.727 61.825 61.300 -0.337 0.000 1.429 56 I CB 0.605 38.424 38.000 -0.301 0.000 1.371 56 I HN 0.385 nan 8.210 nan 0.000 0.569 57 S N 4.520 120.210 115.700 -0.016 0.000 2.740 57 S HA 0.447 4.917 4.470 -0.000 0.000 0.300 57 S C 0.596 174.926 174.600 -0.451 0.000 1.147 57 S CA -0.803 57.316 58.200 -0.135 0.000 0.871 57 S CB 1.880 65.038 63.200 -0.069 0.000 1.173 57 S HN 0.566 nan 8.310 nan 0.000 0.510 58 E N 0.379 120.354 120.200 -0.376 0.000 2.265 58 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 58 E C 2.038 178.391 176.600 -0.412 0.000 0.996 58 E CA 1.023 57.160 56.400 -0.439 0.000 0.832 58 E CB -0.407 29.250 29.700 -0.073 0.000 0.756 58 E HN 0.717 nan 8.360 nan 0.000 0.491 59 A N 0.704 123.324 122.820 -0.332 0.000 2.070 59 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 59 A C 1.295 178.642 177.584 -0.396 0.000 1.159 59 A CA 1.277 53.127 52.037 -0.313 0.000 0.656 59 A CB -0.613 18.191 19.000 -0.326 0.000 0.800 59 A HN 0.269 nan 8.150 nan 0.000 0.453 60 H N -2.144 116.676 119.070 -0.416 0.000 2.551 60 H HA 0.139 4.695 4.556 -0.000 0.000 0.266 60 H C -0.352 174.910 175.328 -0.110 0.000 0.977 60 H CA 0.301 56.167 56.048 -0.303 0.000 1.163 60 H CB -0.003 29.491 29.762 -0.447 0.000 1.381 60 H HN 0.467 nan 8.280 nan 0.000 0.581 61 F N 2.233 122.224 119.950 0.067 0.000 2.640 61 F HA 0.139 4.666 4.527 -0.000 0.000 0.354 61 F C 0.830 176.675 175.800 0.076 0.000 1.213 61 F CA -1.168 56.888 58.000 0.093 0.000 1.314 61 F CB -1.325 37.708 39.000 0.055 0.000 1.679 61 F HN -0.065 nan 8.300 nan 0.000 0.622 62 T N -2.212 112.486 114.554 0.240 0.000 2.860 62 T HA 0.163 4.513 4.350 -0.000 0.000 0.299 62 T C 0.316 175.093 174.700 0.129 0.000 1.045 62 T CA -0.652 61.529 62.100 0.136 0.000 1.071 62 T CB 1.246 70.177 68.868 0.104 0.000 0.985 62 T HN 0.301 nan 8.240 nan 0.000 0.537 63 N N 1.046 119.794 118.700 0.081 0.000 2.813 63 N HA 0.219 4.959 4.740 -0.000 0.000 0.282 63 N C -0.339 175.190 175.510 0.033 0.000 1.748 63 N CA -0.526 52.563 53.050 0.065 0.000 0.860 63 N CB 0.360 38.885 38.487 0.063 0.000 1.204 63 N HN 0.802 nan 8.380 nan 0.000 0.490 64 S N -0.033 115.678 115.700 0.017 0.000 2.585 64 S HA 0.604 5.074 4.470 -0.000 0.000 0.273 64 S C 0.402 174.979 174.600 -0.037 0.000 1.339 64 S CA -0.458 57.738 58.200 -0.007 0.000 1.028 64 S CB 1.060 64.252 63.200 -0.013 0.000 0.906 64 S HN 0.466 nan 8.310 nan 0.000 0.528 65 S N 0.988 116.669 115.700 -0.032 0.000 2.697 65 S HA 0.889 5.359 4.470 -0.000 0.000 0.289 65 S C 0.759 175.327 174.600 -0.053 0.000 1.149 65 S CA -0.323 57.849 58.200 -0.046 0.000 0.850 65 S CB 0.618 63.801 63.200 -0.027 0.000 1.151 65 S HN 2.239 nan 8.310 nan 0.000 0.491 66 G N 0.997 109.752 108.800 -0.074 0.000 2.634 66 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.309 66 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.309 66 G C 0.438 175.321 174.900 -0.029 0.000 1.265 66 G CA 0.978 45.999 45.100 -0.132 0.000 0.998 66 G HN 1.034 nan 8.290 nan 0.000 0.551 67 Y N 1.871 122.181 120.300 0.016 0.000 2.384 67 Y HA 0.189 4.739 4.550 -0.000 0.000 0.289 67 Y C 2.845 178.762 175.900 0.028 0.000 1.152 67 Y CA 1.578 59.697 58.100 0.031 0.000 1.258 67 Y CB -0.910 37.587 38.460 0.062 0.000 0.979 67 Y HN 1.895 nan 8.280 nan 0.000 0.549 68 G N -1.156 107.739 108.800 0.159 0.000 2.179 68 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.257 68 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.257 68 G C 0.013 174.976 174.900 0.106 0.000 1.010 68 G CA 0.186 45.334 45.100 0.080 0.000 0.736 68 G HN 0.469 nan 8.290 nan 0.000 0.513 69 Y N 0.382 120.729 120.300 0.078 0.000 2.511 69 Y HA 0.346 4.896 4.550 -0.000 0.000 0.332 69 Y C 1.542 177.458 175.900 0.027 0.000 1.177 69 Y CA 1.318 59.446 58.100 0.046 0.000 1.422 69 Y CB 0.770 39.269 38.460 0.064 0.000 1.271 69 Y HN 1.238 nan 8.280 nan 0.000 0.550 70 G N 3.981 112.575 108.800 -0.342 0.000 2.198 70 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 70 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 70 G C -0.389 174.471 174.900 -0.066 0.000 1.025 70 G CA 0.225 45.229 45.100 -0.160 0.000 0.769 70 G HN 0.810 nan 8.290 nan 0.000 0.507 71 D N 0.443 120.802 120.400 -0.069 0.000 2.352 71 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 71 D C 2.010 178.310 176.300 -0.001 0.000 1.224 71 D CA -0.198 53.792 54.000 -0.018 0.000 0.879 71 D CB -0.051 40.743 40.800 -0.010 0.000 1.057 71 D HN 0.525 nan 8.370 nan 0.000 0.491 72 I N 1.509 122.088 120.570 0.015 0.000 2.439 72 I HA 0.085 4.255 4.170 -0.000 0.000 0.251 72 I C 1.838 178.081 176.117 0.210 0.000 1.139 72 I CA 0.695 62.034 61.300 0.065 0.000 1.438 72 I CB -0.295 37.694 38.000 -0.019 0.000 1.085 72 I HN 0.325 nan 8.210 nan 0.000 0.427 73 G N 1.503 110.425 108.800 0.204 0.000 2.446 73 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 73 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 73 G C 1.891 176.956 174.900 0.275 0.000 1.168 73 G CA 1.020 46.336 45.100 0.359 0.000 0.771 73 G HN 0.443 nan 8.290 nan 0.000 0.551 74 R N 0.292 120.867 120.500 0.125 0.000 2.066 74 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 74 R C 2.080 178.381 176.300 0.002 0.000 1.131 74 R CA 1.730 57.848 56.100 0.029 0.000 0.955 74 R CB -0.325 29.974 30.300 -0.002 0.000 0.851 74 R HN 0.202 nan 8.270 nan 0.000 0.432 75 D N -0.028 120.384 120.400 0.019 0.000 2.117 75 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 75 D C 1.900 178.218 176.300 0.030 0.000 0.987 75 D CA 1.381 55.382 54.000 0.001 0.000 0.829 75 D CB -0.188 40.605 40.800 -0.011 0.000 0.961 75 D HN 0.155 nan 8.370 nan 0.000 0.460 76 S N 0.328 116.085 115.700 0.096 0.000 2.428 76 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 76 S C 1.773 176.401 174.600 0.048 0.000 1.014 76 S CA 0.066 58.310 58.200 0.073 0.000 0.957 76 S CB -0.019 63.208 63.200 0.045 0.000 0.784 76 S HN 0.141 nan 8.310 nan 0.000 0.499 77 L N 2.202 123.423 121.223 -0.004 0.000 2.109 77 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 77 L C 1.418 178.243 176.870 -0.075 0.000 1.086 77 L CA 1.753 56.456 54.840 -0.229 0.000 0.760 77 L CB -0.675 41.051 42.059 -0.555 0.000 0.910 77 L HN 0.044 nan 8.230 nan 0.000 0.437 78 D N 0.038 120.399 120.400 -0.064 0.000 2.117 78 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 78 D C 2.206 178.545 176.300 0.064 0.000 0.987 78 D CA 1.545 55.533 54.000 -0.020 0.000 0.829 78 D CB -0.201 40.579 40.800 -0.034 0.000 0.961 78 D HN 0.486 nan 8.370 nan 0.000 0.460 79 A N 0.525 123.368 122.820 0.038 0.000 1.898 79 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 79 A C 2.528 180.145 177.584 0.056 0.000 1.181 79 A CA 1.104 53.167 52.037 0.044 0.000 0.620 79 A CB -0.703 18.307 19.000 0.018 0.000 0.819 79 A HN 0.141 nan 8.150 nan 0.000 0.442 80 V N -1.512 118.422 119.914 0.033 0.000 2.343 80 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 80 V C 2.357 178.507 176.094 0.092 0.000 1.051 80 V CA 2.012 64.311 62.300 -0.002 0.000 1.036 80 V CB -1.027 30.703 31.823 -0.154 0.000 0.654 80 V HN 0.632 nan 8.190 nan 0.000 0.451 81 Y N 0.680 120.986 120.300 0.010 0.000 2.165 81 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 81 Y C 2.520 178.556 175.900 0.227 0.000 1.155 81 Y CA 1.449 59.626 58.100 0.129 0.000 1.164 81 Y CB -0.889 37.658 38.460 0.145 0.000 0.978 81 Y HN 0.191 nan 8.280 nan 0.000 0.513 82 A N 0.003 123.004 122.820 0.302 0.000 1.902 82 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 82 A C 2.293 179.978 177.584 0.167 0.000 1.181 82 A CA 1.829 54.002 52.037 0.225 0.000 0.623 82 A CB -0.544 18.542 19.000 0.142 0.000 0.818 82 A HN 0.429 nan 8.150 nan 0.000 0.443 83 R N -0.835 119.731 120.500 0.109 0.000 2.075 83 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 83 R C 2.049 178.370 176.300 0.035 0.000 1.126 83 R CA 1.356 57.494 56.100 0.064 0.000 0.963 83 R CB -0.549 29.774 30.300 0.039 0.000 0.858 83 R HN 0.380 nan 8.270 nan 0.000 0.435 84 V N 0.361 120.265 119.914 -0.017 0.000 2.287 84 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 84 V C 1.626 177.569 176.094 -0.251 0.000 1.053 84 V CA 1.744 63.939 62.300 -0.174 0.000 1.027 84 V CB -0.387 31.222 31.823 -0.357 0.000 0.646 84 V HN 0.195 nan 8.190 nan 0.000 0.447 85 F N 0.037 119.987 119.950 0.001 0.000 2.797 85 F HA 0.250 4.777 4.527 -0.000 0.000 0.302 85 F C 1.202 177.024 175.800 0.036 0.000 1.130 85 F CA -0.175 57.832 58.000 0.012 0.000 1.387 85 F CB -0.535 38.484 39.000 0.031 0.000 1.107 85 F HN 0.201 nan 8.300 nan 0.000 0.577 86 N N 1.184 119.985 118.700 0.168 0.000 2.725 86 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 86 N C -0.000 175.587 175.510 0.129 0.000 1.031 86 N CA 1.228 54.352 53.050 0.124 0.000 0.720 86 N CB -1.730 36.816 38.487 0.098 0.000 0.930 86 N HN 0.429 nan 8.380 nan 0.000 0.543 87 T N -4.283 110.359 114.554 0.147 0.000 2.940 87 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 87 T C 1.229 175.981 174.700 0.088 0.000 1.045 87 T CA -0.819 61.349 62.100 0.114 0.000 1.018 87 T CB 2.124 71.065 68.868 0.122 0.000 1.151 87 T HN 0.028 nan 8.240 nan 0.000 0.529 88 E N 0.385 120.624 120.200 0.064 0.000 2.072 88 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 88 E C 0.370 177.000 176.600 0.049 0.000 0.985 88 E CA 0.804 57.233 56.400 0.049 0.000 0.801 88 E CB 0.130 29.851 29.700 0.035 0.000 0.750 88 E HN 0.571 nan 8.360 nan 0.000 0.452 89 S N -1.376 114.355 115.700 0.052 0.000 2.685 89 S HA 0.769 5.239 4.470 -0.000 0.000 0.282 89 S C -1.191 173.447 174.600 0.064 0.000 1.159 89 S CA -0.644 57.583 58.200 0.044 0.000 0.833 89 S CB 2.210 65.418 63.200 0.013 0.000 1.151 89 S HN 0.240 nan 8.310 nan 0.000 0.485 90 A N 0.516 123.369 122.820 0.055 0.000 2.606 90 A HA 0.824 5.144 4.320 -0.000 0.000 0.293 90 A C -2.278 175.315 177.584 0.015 0.000 1.082 90 A CA -0.531 51.548 52.037 0.071 0.000 0.685 90 A CB 1.409 20.509 19.000 0.167 0.000 1.284 90 A HN 0.739 nan 8.150 nan 0.000 0.408 91 L N 1.588 122.819 121.223 0.013 0.000 2.457 91 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 91 L C -1.566 175.324 176.870 0.034 0.000 0.979 91 L CA -0.273 54.573 54.840 0.010 0.000 0.857 91 L CB 1.637 43.722 42.059 0.043 0.000 1.213 91 L HN 0.472 nan 8.230 nan 0.000 0.418 92 V N 5.554 125.429 119.914 -0.065 0.000 2.376 92 V HA 0.741 4.861 4.120 -0.000 0.000 0.287 92 V C -0.254 175.832 176.094 -0.012 0.000 1.015 92 V CA -0.597 61.622 62.300 -0.134 0.000 0.834 92 V CB 1.350 32.848 31.823 -0.542 0.000 1.001 92 V HN 0.617 nan 8.190 nan 0.000 0.428 93 R N 5.408 125.994 120.500 0.143 0.000 2.604 93 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 93 R C -2.337 174.105 176.300 0.237 0.000 1.020 93 R CA -1.950 54.241 56.100 0.153 0.000 0.899 93 R CB 2.624 32.899 30.300 -0.043 0.000 1.205 93 R HN 0.288 nan 8.270 nan 0.000 0.450 94 P HA -0.058 nan 4.420 nan 0.000 0.226 94 P C 0.431 177.796 177.300 0.109 0.000 1.153 94 P CA 1.062 64.271 63.100 0.181 0.000 0.777 94 P CB 0.296 32.126 31.700 0.216 0.000 0.794 95 H N -1.109 118.006 119.070 0.077 0.000 2.491 95 H HA 0.057 4.612 4.556 -0.000 0.000 0.290 95 H C 0.459 175.758 175.328 -0.048 0.000 1.050 95 H CA 0.309 56.361 56.048 0.005 0.000 1.309 95 H CB -1.097 28.606 29.762 -0.099 0.000 1.392 95 H HN 0.117 nan 8.280 nan 0.000 0.554 96 F N 0.754 120.771 119.950 0.112 0.000 2.504 96 F HA 0.023 4.550 4.527 -0.000 0.000 0.369 96 F C 1.551 177.468 175.800 0.194 0.000 1.082 96 F CA -0.520 57.483 58.000 0.004 0.000 1.216 96 F CB 0.792 39.708 39.000 -0.140 0.000 1.108 96 F HN -0.045 nan 8.300 nan 0.000 0.554 97 V N 0.135 120.397 119.914 0.580 0.000 2.871 97 V HA 0.072 4.192 4.120 -0.000 0.000 0.256 97 V C 0.176 176.410 176.094 0.234 0.000 1.082 97 V CA 1.294 63.776 62.300 0.304 0.000 1.105 97 V CB -1.166 30.777 31.823 0.200 0.000 0.713 97 V HN 0.895 nan 8.190 nan 0.000 0.473 98 N N -1.902 116.958 118.700 0.265 0.000 3.373 98 N HA 0.345 5.085 4.740 -0.000 0.000 0.275 98 N C 0.640 176.226 175.510 0.127 0.000 1.489 98 N CA -0.042 53.111 53.050 0.172 0.000 0.872 98 N CB 0.561 39.142 38.487 0.158 0.000 1.555 98 N HN 0.041 nan 8.380 nan 0.000 0.500 99 G N -0.762 108.067 108.800 0.048 0.000 2.422 99 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 99 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 99 G C 0.807 175.721 174.900 0.024 0.000 1.146 99 G CA 1.660 46.734 45.100 -0.044 0.000 0.769 99 G HN 0.646 nan 8.290 nan 0.000 0.547 100 T N -0.382 114.257 114.554 0.142 0.000 2.759 100 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 100 T C 1.911 176.737 174.700 0.210 0.000 1.042 100 T CA 1.422 63.653 62.100 0.217 0.000 1.140 100 T CB -0.414 68.573 68.868 0.199 0.000 0.864 100 T HN 0.601 nan 8.240 nan 0.000 0.455 101 H N 0.633 119.763 119.070 0.100 0.000 2.321 101 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 101 H C 2.476 177.871 175.328 0.112 0.000 1.087 101 H CA 1.029 57.172 56.048 0.158 0.000 1.319 101 H CB -0.105 29.806 29.762 0.249 0.000 1.379 101 H HN 0.373 nan 8.280 nan 0.000 0.501 102 A N 0.948 123.670 122.820 -0.164 0.000 1.902 102 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 102 A C 2.537 179.988 177.584 -0.222 0.000 1.181 102 A CA 1.445 53.070 52.037 -0.686 0.000 0.623 102 A CB -0.808 17.607 19.000 -0.976 0.000 0.818 102 A HN 0.429 nan 8.150 nan 0.000 0.443 103 L N -0.749 120.462 121.223 -0.018 0.000 2.017 103 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 103 L C 2.863 179.813 176.870 0.133 0.000 1.073 103 L CA 1.167 56.118 54.840 0.186 0.000 0.745 103 L CB -0.848 41.353 42.059 0.236 0.000 0.894 103 L HN 0.471 nan 8.230 nan 0.000 0.432 104 G N -0.476 108.418 108.800 0.157 0.000 2.418 104 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 104 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 104 G C 1.778 176.830 174.900 0.255 0.000 1.158 104 G CA 0.797 46.025 45.100 0.213 0.000 0.771 104 G HN 0.459 nan 8.290 nan 0.000 0.545 105 A N 1.224 124.177 122.820 0.220 0.000 1.902 105 A HA 0.237 4.556 4.320 -0.000 0.000 0.217 105 A C 2.827 180.434 177.584 0.037 0.000 1.181 105 A CA 2.259 54.408 52.037 0.188 0.000 0.623 105 A CB -0.806 18.349 19.000 0.257 0.000 0.818 105 A HN 0.797 nan 8.150 nan 0.000 0.443 106 A N -0.190 122.560 122.820 -0.116 0.000 1.883 106 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 106 A C 2.207 179.558 177.584 -0.388 0.000 1.186 106 A CA 1.657 53.467 52.037 -0.378 0.000 0.624 106 A CB -0.617 17.864 19.000 -0.864 0.000 0.822 106 A HN 0.485 nan 8.150 nan 0.000 0.444 107 L N -2.453 118.586 121.223 -0.306 0.000 2.007 107 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 107 L C 2.518 179.275 176.870 -0.189 0.000 1.073 107 L CA 1.329 56.007 54.840 -0.270 0.000 0.744 107 L CB -0.692 41.218 42.059 -0.248 0.000 0.898 107 L HN 0.350 nan 8.230 nan 0.000 0.435 108 F N 0.492 120.379 119.950 -0.105 0.000 2.161 108 F HA -0.148 4.378 4.527 -0.000 0.000 0.300 108 F C 2.462 178.207 175.800 -0.093 0.000 1.089 108 F CA 1.482 59.422 58.000 -0.101 0.000 1.282 108 F CB -1.026 37.909 39.000 -0.109 0.000 1.010 108 F HN 0.044 nan 8.300 nan 0.000 0.485 109 G N -0.675 108.179 108.800 0.090 0.000 2.408 109 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 109 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 109 G C 1.442 176.342 174.900 -0.001 0.000 1.150 109 G CA 0.810 45.933 45.100 0.039 0.000 0.776 109 G HN 0.314 nan 8.290 nan 0.000 0.542 110 N N -0.325 118.336 118.700 -0.063 0.000 2.236 110 N HA 0.208 4.948 4.740 -0.000 0.000 0.196 110 N C -0.153 175.322 175.510 -0.057 0.000 1.114 110 N CA 0.061 53.069 53.050 -0.070 0.000 0.859 110 N CB 0.928 39.339 38.487 -0.125 0.000 0.982 110 N HN 0.228 nan 8.380 nan 0.000 0.493 111 L N 1.034 122.223 121.223 -0.057 0.000 2.342 111 L HA 0.511 4.850 4.340 -0.000 0.000 0.271 111 L C -0.057 176.804 176.870 -0.014 0.000 1.008 111 L CA -0.782 54.028 54.840 -0.049 0.000 0.818 111 L CB 1.824 43.827 42.059 -0.093 0.000 1.296 111 L HN -0.200 nan 8.230 nan 0.000 0.427 112 R N 1.333 121.834 120.500 0.003 0.000 2.867 112 R HA 0.516 4.856 4.340 -0.000 0.000 0.268 112 R C -2.705 173.619 176.300 0.040 0.000 1.014 112 R CA -2.439 53.678 56.100 0.030 0.000 0.946 112 R CB 1.325 31.639 30.300 0.024 0.000 1.208 112 R HN 0.201 nan 8.270 nan 0.000 0.477 113 P HA 0.000 nan 4.420 nan 0.000 0.264 113 P C 0.760 178.082 177.300 0.036 0.000 1.183 113 P CA 1.319 64.458 63.100 0.065 0.000 0.763 113 P CB 0.373 32.119 31.700 0.077 0.000 0.807 114 G N 2.293 111.109 108.800 0.027 0.000 2.284 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.230 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.230 114 G C 0.296 175.201 174.900 0.008 0.000 1.021 114 G CA -0.227 44.882 45.100 0.015 0.000 0.619 114 G HN 0.600 nan 8.290 nan 0.000 0.510 115 N N 0.926 119.630 118.700 0.007 0.000 2.415 115 N HA 0.498 5.238 4.740 -0.000 0.000 0.248 115 N C 0.069 175.576 175.510 -0.005 0.000 1.271 115 N CA 0.892 53.941 53.050 -0.002 0.000 0.913 115 N CB 0.559 39.041 38.487 -0.007 0.000 1.129 115 N HN 0.304 nan 8.380 nan 0.000 0.444 119 S N 2.772 118.438 115.700 -0.057 0.000 2.465 119 S HA 0.462 4.932 4.470 -0.000 0.000 0.279 119 S C 0.921 175.539 174.600 0.031 0.000 1.201 119 S CA -0.023 58.268 58.200 0.151 0.000 1.053 119 S CB 1.227 64.643 63.200 0.360 0.000 0.953 119 S HN 0.760 nan 8.310 nan 0.000 0.488 120 V N -0.206 119.712 119.914 0.006 0.000 3.621 120 V HA 0.216 4.336 4.120 -0.000 0.000 0.285 120 V C 0.578 176.661 176.094 -0.018 0.000 1.346 120 V CA 0.031 62.318 62.300 -0.022 0.000 1.104 120 V CB -0.489 31.312 31.823 -0.037 0.000 0.913 120 V HN 0.854 nan 8.190 nan 0.000 0.432 121 C N 2.355 121.649 119.300 -0.009 0.000 2.470 121 C HA 0.776 5.235 4.460 -0.000 0.000 0.311 121 C C 1.543 176.566 174.990 0.054 0.000 1.387 121 C CA -0.125 58.895 59.018 0.003 0.000 1.783 121 C CB -1.835 25.884 27.740 -0.034 0.000 2.416 121 C HN 1.068 nan 8.230 nan 0.000 0.558 122 G N 1.395 110.234 108.800 0.065 0.000 2.642 122 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.231 122 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.231 122 G C -0.460 174.527 174.900 0.145 0.000 1.338 122 G CA -0.472 44.683 45.100 0.093 0.000 0.883 122 G HN 0.537 nan 8.290 nan 0.000 0.570 123 E N 1.386 121.678 120.200 0.152 0.000 2.376 123 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 123 E C -1.705 175.022 176.600 0.211 0.000 1.009 123 E CA -1.014 55.485 56.400 0.165 0.000 0.902 123 E CB 0.523 30.315 29.700 0.154 0.000 0.972 123 E HN 0.314 nan 8.360 nan 0.000 0.439 124 P HA -0.023 nan 4.420 nan 0.000 0.273 124 P C -1.070 176.416 177.300 0.310 0.000 1.250 124 P CA -0.115 63.151 63.100 0.277 0.000 0.793 124 P CB 0.153 31.945 31.700 0.153 0.000 1.011 125 Y N -1.005 119.377 120.300 0.136 0.000 2.702 125 Y HA 0.014 4.564 4.550 -0.000 0.000 0.336 125 Y C 1.041 176.934 175.900 -0.011 0.000 1.235 125 Y CA -0.213 57.908 58.100 0.036 0.000 1.492 125 Y CB -1.043 37.396 38.460 -0.034 0.000 1.308 125 Y HN 0.354 nan 8.280 nan 0.000 0.589 126 D N 1.446 121.632 120.400 -0.356 0.000 2.192 126 D HA -0.301 4.338 4.640 -0.000 0.000 0.189 126 D C 2.079 177.918 176.300 -0.768 0.000 1.007 126 D CA 3.322 56.925 54.000 -0.661 0.000 0.859 126 D CB -0.501 40.035 40.800 -0.439 0.000 0.936 126 D HN 0.883 nan 8.370 nan 0.000 0.447 127 T N -1.608 112.371 114.554 -0.958 0.000 3.007 127 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 127 T C 1.642 176.015 174.700 -0.545 0.000 1.107 127 T CA 0.339 62.004 62.100 -0.725 0.000 1.118 127 T CB -0.189 68.356 68.868 -0.538 0.000 0.889 127 T HN 0.008 nan 8.240 nan 0.000 0.506 128 L N 0.543 121.342 121.223 -0.707 0.000 2.492 128 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 128 L C 2.346 179.098 176.870 -0.197 0.000 1.132 128 L CA 0.944 55.559 54.840 -0.376 0.000 0.850 128 L CB -0.738 41.093 42.059 -0.381 0.000 0.966 128 L HN 0.459 nan 8.230 nan 0.000 0.454 129 H N -1.079 117.773 119.070 -0.363 0.000 2.387 129 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 129 H C 1.172 176.368 175.328 -0.221 0.000 1.090 129 H CA 1.303 57.178 56.048 -0.290 0.000 1.332 129 H CB 0.327 29.944 29.762 -0.242 0.000 1.386 129 H HN 0.350 nan 8.280 nan 0.000 0.516 130 D N 0.238 120.605 120.400 -0.054 0.000 2.224 130 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 130 D C 2.304 178.594 176.300 -0.017 0.000 0.965 130 D CA 0.302 54.276 54.000 -0.043 0.000 0.852 130 D CB -0.027 40.746 40.800 -0.044 0.000 0.947 130 D HN 0.128 nan 8.370 nan 0.000 0.494 131 V N 0.895 120.790 119.914 -0.031 0.000 2.358 131 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 131 V C 2.380 178.448 176.094 -0.044 0.000 1.047 131 V CA 1.130 63.455 62.300 0.041 0.000 1.035 131 V CB -0.222 31.619 31.823 0.029 0.000 0.658 131 V HN 0.172 nan 8.190 nan 0.000 0.452 132 I N 0.124 120.598 120.570 -0.160 0.000 2.480 132 I HA 0.147 4.316 4.170 -0.000 0.000 0.251 132 I C 1.734 177.745 176.117 -0.177 0.000 1.124 132 I CA 1.155 62.313 61.300 -0.237 0.000 1.444 132 I CB -0.317 37.438 38.000 -0.407 0.000 1.098 132 I HN 0.499 nan 8.210 nan 0.000 0.428 133 G N 0.891 109.602 108.800 -0.149 0.000 2.165 133 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 133 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 133 G C 0.709 175.521 174.900 -0.147 0.000 1.035 133 G CA 0.173 45.215 45.100 -0.096 0.000 0.744 133 G HN 0.318 nan 8.290 nan 0.000 0.501 134 I N -0.379 120.029 120.570 -0.269 0.000 2.091 134 I HA -0.143 4.026 4.170 -0.000 0.000 0.239 134 I C 2.968 178.999 176.117 -0.142 0.000 1.061 134 I CA 2.942 64.042 61.300 -0.334 0.000 1.317 134 I CB -0.382 37.276 38.000 -0.571 0.000 1.031 134 I HN 0.545 nan 8.210 nan 0.000 0.401 135 T N -0.801 113.701 114.554 -0.086 0.000 3.205 135 T HA 0.289 4.639 4.350 -0.000 0.000 0.238 135 T C 0.970 175.657 174.700 -0.021 0.000 0.974 135 T CA 0.616 62.699 62.100 -0.029 0.000 1.246 135 T CB -0.375 68.497 68.868 0.007 0.000 1.007 135 T HN 0.261 nan 8.240 nan 0.000 0.414 136 E N 1.873 122.063 120.200 -0.017 0.000 2.283 136 E HA 0.609 4.959 4.350 -0.000 0.000 0.278 136 E C -0.990 175.602 176.600 -0.015 0.000 1.027 136 E CA -0.866 55.526 56.400 -0.013 0.000 0.843 136 E CB 0.272 29.967 29.700 -0.009 0.000 1.062 136 E HN 0.533 nan 8.360 nan 0.000 0.401 137 N N 0.936 119.630 118.700 -0.009 0.000 2.480 137 N HA 0.279 5.018 4.740 -0.000 0.000 0.289 137 N C -1.049 174.459 175.510 -0.003 0.000 1.073 137 N CA -0.159 52.888 53.050 -0.005 0.000 0.885 137 N CB 2.078 40.560 38.487 -0.008 0.000 1.421 137 N HN 0.509 nan 8.380 nan 0.000 0.503 138 S N 1.112 116.813 115.700 0.002 0.000 2.902 138 S HA 0.205 4.674 4.470 -0.000 0.000 0.250 138 S C 0.349 174.950 174.600 0.002 0.000 1.046 138 S CA -0.594 57.606 58.200 0.001 0.000 1.069 138 S CB 0.058 63.259 63.200 0.002 0.000 0.967 138 S HN 0.627 nan 8.310 nan 0.000 0.530 142 S N -0.357 115.553 115.700 0.349 0.000 2.600 142 S HA 0.466 4.935 4.470 -0.000 0.000 0.265 142 S C 1.769 176.604 174.600 0.391 0.000 1.325 142 S CA -0.576 57.831 58.200 0.344 0.000 1.002 142 S CB 1.242 64.517 63.200 0.125 0.000 0.921 142 S HN 0.205 nan 8.310 nan 0.000 0.554 143 L N 0.722 121.974 121.223 0.049 0.000 2.021 143 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 143 L C 2.873 179.783 176.870 0.067 0.000 1.074 143 L CA 2.145 56.902 54.840 -0.139 0.000 0.760 143 L CB -0.653 41.193 42.059 -0.355 0.000 0.889 143 L HN 0.861 nan 8.230 nan 0.000 0.433 144 K N 0.404 120.826 120.400 0.036 0.000 2.063 144 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 144 K C 1.862 178.487 176.600 0.042 0.000 1.048 144 K CA 1.702 58.009 56.287 0.032 0.000 0.928 144 K CB -0.016 32.487 32.500 0.005 0.000 0.713 144 K HN 0.365 nan 8.250 nan 0.000 0.442 145 E N -0.848 119.386 120.200 0.057 0.000 2.338 145 E HA -0.142 4.207 4.350 -0.000 0.000 0.197 145 E C 0.704 177.172 176.600 -0.221 0.000 1.007 145 E CA 0.669 57.033 56.400 -0.061 0.000 0.849 145 E CB 0.055 29.716 29.700 -0.064 0.000 0.774 145 E HN 0.277 nan 8.360 nan 0.000 0.506 146 F N -0.372 119.621 119.950 0.072 0.000 2.639 146 F HA 0.273 4.800 4.527 -0.000 0.000 0.300 146 F C 1.349 177.172 175.800 0.038 0.000 1.109 146 F CA 0.185 58.231 58.000 0.076 0.000 1.335 146 F CB 1.048 40.141 39.000 0.155 0.000 1.014 146 F HN -0.009 nan 8.300 nan 0.000 0.537 147 G N 1.186 110.045 108.800 0.097 0.000 2.143 147 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 147 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 147 G C 0.118 175.051 174.900 0.056 0.000 0.991 147 G CA -0.126 45.009 45.100 0.059 0.000 0.689 147 G HN 0.338 nan 8.290 nan 0.000 0.522 148 I N 1.377 121.982 120.570 0.059 0.000 2.321 148 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 148 I C 0.071 176.199 176.117 0.017 0.000 0.998 148 I CA -0.980 60.332 61.300 0.021 0.000 1.227 148 I CB 0.950 38.936 38.000 -0.022 0.000 1.368 148 I HN 0.016 nan 8.210 nan 0.000 0.466 149 N N 5.203 123.916 118.700 0.021 0.000 2.495 149 N HA 0.299 5.039 4.740 -0.000 0.000 0.280 149 N C -1.164 174.391 175.510 0.076 0.000 1.168 149 N CA -0.356 52.718 53.050 0.041 0.000 0.978 149 N CB 1.801 40.299 38.487 0.019 0.000 1.191 149 N HN 0.463 nan 8.380 nan 0.000 0.497 150 Y N 0.024 120.294 120.300 -0.050 0.000 2.391 150 Y HA 0.397 4.946 4.550 -0.000 0.000 0.341 150 Y C -0.899 174.977 175.900 -0.041 0.000 0.965 150 Y CA -0.616 57.450 58.100 -0.056 0.000 1.067 150 Y CB 1.202 39.613 38.460 -0.081 0.000 1.199 150 Y HN 0.324 nan 8.280 nan 0.000 0.450 151 K N 4.192 124.151 120.400 -0.735 0.000 2.395 151 K HA 0.434 4.754 4.320 -0.000 0.000 0.247 151 K C -1.654 174.418 176.600 -0.881 0.000 0.973 151 K CA -1.190 54.734 56.287 -0.605 0.000 0.828 151 K CB 2.658 34.994 32.500 -0.274 0.000 1.272 151 K HN 0.722 nan 8.250 nan 0.000 0.439 152 Q N 1.521 121.036 119.800 -0.475 0.000 2.331 152 Q HA 0.468 4.808 4.340 -0.000 0.000 0.272 152 Q C -1.883 174.048 176.000 -0.114 0.000 1.062 152 Q CA -0.777 54.860 55.803 -0.278 0.000 0.806 152 Q CB 2.278 30.964 28.738 -0.088 0.000 1.312 152 Q HN 0.341 nan 8.270 nan 0.000 0.431 153 V N 3.525 123.399 119.914 -0.066 0.000 2.444 153 V HA 0.308 4.427 4.120 -0.000 0.000 0.294 153 V C -0.719 175.373 176.094 -0.003 0.000 1.022 153 V CA -0.811 61.470 62.300 -0.032 0.000 0.850 153 V CB 1.833 33.634 31.823 -0.037 0.000 0.992 153 V HN 0.828 nan 8.190 nan 0.000 0.426 154 D N 3.150 123.556 120.400 0.010 0.000 2.344 154 D HA 0.427 5.067 4.640 -0.000 0.000 0.244 154 D C 0.272 176.583 176.300 0.018 0.000 1.134 154 D CA -0.117 53.898 54.000 0.026 0.000 0.930 154 D CB 1.223 42.043 40.800 0.033 0.000 1.175 154 D HN 0.286 nan 8.370 nan 0.000 0.437 155 L N 0.832 122.070 121.223 0.024 0.000 2.472 155 L HA 0.147 4.486 4.340 -0.000 0.000 0.260 155 L C 1.324 178.205 176.870 0.019 0.000 1.209 155 L CA -0.273 54.577 54.840 0.017 0.000 0.817 155 L CB 0.337 42.408 42.059 0.020 0.000 1.106 155 L HN 0.083 nan 8.230 nan 0.000 0.479 156 K N 0.348 120.755 120.400 0.013 0.000 2.120 156 K HA 0.022 4.342 4.320 -0.000 0.000 0.245 156 K C 1.195 177.808 176.600 0.021 0.000 1.024 156 K CA -0.383 55.912 56.287 0.013 0.000 0.906 156 K CB 0.800 33.304 32.500 0.007 0.000 1.051 156 K HN 0.403 nan 8.250 nan 0.000 0.491 157 E N 0.968 121.182 120.200 0.023 0.000 2.171 157 E HA -0.192 4.157 4.350 -0.000 0.000 0.197 157 E C 1.136 177.755 176.600 0.031 0.000 0.997 157 E CA 1.876 58.295 56.400 0.031 0.000 0.810 157 E CB -0.555 29.161 29.700 0.027 0.000 0.738 157 E HN 0.746 nan 8.360 nan 0.000 0.467 158 D N -1.172 119.240 120.400 0.019 0.000 2.349 158 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 158 D C 1.413 177.717 176.300 0.007 0.000 1.029 158 D CA 0.796 54.804 54.000 0.013 0.000 0.879 158 D CB -0.085 40.718 40.800 0.004 0.000 0.906 158 D HN 0.394 nan 8.370 nan 0.000 0.528 159 G N -0.314 108.494 108.800 0.013 0.000 2.176 159 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.253 159 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.253 159 G C 0.266 175.164 174.900 -0.004 0.000 0.979 159 G CA 0.149 45.253 45.100 0.007 0.000 0.641 159 G HN 0.358 nan 8.290 nan 0.000 0.530 160 K N 0.870 121.267 120.400 -0.006 0.000 2.098 160 K HA 0.499 4.818 4.320 -0.000 0.000 0.257 160 K C -2.499 174.095 176.600 -0.010 0.000 0.999 160 K CA -2.161 54.119 56.287 -0.012 0.000 0.924 160 K CB 0.650 33.142 32.500 -0.013 0.000 1.028 160 K HN 0.031 nan 8.250 nan 0.000 0.466 161 P HA 0.015 nan 4.420 nan 0.000 0.268 161 P C -0.236 177.056 177.300 -0.013 0.000 1.204 161 P CA -0.032 63.057 63.100 -0.017 0.000 0.768 161 P CB 0.314 31.999 31.700 -0.024 0.000 0.842 162 N N 3.218 121.911 118.700 -0.011 0.000 2.868 162 N HA 0.096 4.835 4.740 -0.000 0.000 0.252 162 N C 0.935 176.437 175.510 -0.013 0.000 1.130 162 N CA 0.033 53.078 53.050 -0.009 0.000 1.026 162 N CB -0.527 37.956 38.487 -0.006 0.000 1.335 162 N HN 0.302 nan 8.380 nan 0.000 0.516 163 L N 1.177 122.392 121.223 -0.013 0.000 2.046 163 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 163 L C 1.873 178.736 176.870 -0.013 0.000 1.077 163 L CA 1.189 56.021 54.840 -0.014 0.000 0.747 163 L CB -0.145 41.905 42.059 -0.014 0.000 0.896 163 L HN 0.482 nan 8.230 nan 0.000 0.432 164 E N -0.039 120.154 120.200 -0.011 0.000 2.077 164 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 164 E C 2.054 178.647 176.600 -0.011 0.000 0.989 164 E CA 1.302 57.695 56.400 -0.010 0.000 0.800 164 E CB -0.023 29.672 29.700 -0.008 0.000 0.746 164 E HN 0.363 nan 8.360 nan 0.000 0.452 165 E N 1.199 121.392 120.200 -0.012 0.000 2.072 165 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 165 E C 1.888 178.477 176.600 -0.019 0.000 0.985 165 E CA 0.719 57.110 56.400 -0.014 0.000 0.801 165 E CB -0.146 29.546 29.700 -0.013 0.000 0.750 165 E HN 0.208 nan 8.360 nan 0.000 0.452 166 I N 0.737 121.295 120.570 -0.020 0.000 2.118 166 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 166 I C 2.308 178.412 176.117 -0.021 0.000 1.070 166 I CA 1.713 62.999 61.300 -0.023 0.000 1.327 166 I CB -0.368 37.619 38.000 -0.022 0.000 1.034 166 I HN 0.208 nan 8.210 nan 0.000 0.405 167 E N 0.677 120.867 120.200 -0.017 0.000 2.049 167 E HA -0.328 4.022 4.350 -0.000 0.000 0.198 167 E C 2.187 178.778 176.600 -0.015 0.000 1.007 167 E CA 1.677 58.069 56.400 -0.015 0.000 0.809 167 E CB -0.196 29.497 29.700 -0.012 0.000 0.749 167 E HN 0.377 nan 8.360 nan 0.000 0.450 168 K N 0.883 121.274 120.400 -0.015 0.000 2.063 168 K HA -0.163 4.156 4.320 -0.000 0.000 0.208 168 K C 2.080 178.669 176.600 -0.019 0.000 1.048 168 K CA 1.312 57.590 56.287 -0.015 0.000 0.928 168 K CB 0.027 32.519 32.500 -0.014 0.000 0.713 168 K HN -0.025 nan 8.250 nan 0.000 0.442 169 V N 1.695 121.595 119.914 -0.024 0.000 2.358 169 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 169 V C 2.338 178.414 176.094 -0.030 0.000 1.047 169 V CA 1.507 63.788 62.300 -0.031 0.000 1.035 169 V CB -0.339 31.459 31.823 -0.042 0.000 0.658 169 V HN 0.318 nan 8.190 nan 0.000 0.452 170 L N -0.501 120.707 121.223 -0.026 0.000 2.046 170 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 170 L C 2.615 179.475 176.870 -0.017 0.000 1.077 170 L CA 1.713 56.540 54.840 -0.022 0.000 0.747 170 L CB -0.624 41.424 42.059 -0.018 0.000 0.896 170 L HN 0.271 nan 8.230 nan 0.000 0.432 171 K N 0.071 120.462 120.400 -0.015 0.000 2.097 171 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 171 K C 1.770 178.363 176.600 -0.012 0.000 1.049 171 K CA 1.306 57.586 56.287 -0.012 0.000 0.933 171 K CB -0.061 32.433 32.500 -0.010 0.000 0.717 171 K HN 0.394 nan 8.250 nan 0.000 0.442 172 E N 0.279 120.470 120.200 -0.015 0.000 2.481 172 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 172 E C -0.253 176.337 176.600 -0.016 0.000 1.047 172 E CA 0.232 56.624 56.400 -0.014 0.000 0.867 172 E CB 0.301 29.992 29.700 -0.015 0.000 0.858 172 E HN 0.101 nan 8.360 nan 0.000 0.513 173 D N 0.287 120.676 120.400 -0.018 0.000 2.330 173 D HA 0.065 4.705 4.640 -0.000 0.000 0.249 173 D C -0.082 176.208 176.300 -0.017 0.000 1.306 173 D CA -0.151 53.838 54.000 -0.019 0.000 0.956 173 D CB 0.702 41.486 40.800 -0.027 0.000 1.261 173 D HN -0.128 nan 8.370 nan 0.000 0.544 174 E N 0.492 120.685 120.200 -0.012 0.000 2.478 174 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 174 E C 1.537 178.132 176.600 -0.009 0.000 1.046 174 E CA 0.475 56.870 56.400 -0.010 0.000 0.870 174 E CB 0.313 30.009 29.700 -0.007 0.000 0.818 174 E HN 0.425 nan 8.360 nan 0.000 0.527 175 S N 0.368 116.061 115.700 -0.011 0.000 2.527 175 S HA 0.018 4.487 4.470 -0.000 0.000 0.222 175 S C 0.905 175.497 174.600 -0.012 0.000 0.985 175 S CA -0.170 58.025 58.200 -0.009 0.000 0.921 175 S CB -0.262 62.933 63.200 -0.009 0.000 0.772 175 S HN 0.079 nan 8.310 nan 0.000 0.529 176 I N 3.525 124.085 120.570 -0.017 0.000 2.494 176 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 176 I C 1.401 177.511 176.117 -0.011 0.000 1.106 176 I CA 0.120 61.408 61.300 -0.020 0.000 1.369 176 I CB 0.853 38.836 38.000 -0.028 0.000 1.410 176 I HN 0.384 nan 8.210 nan 0.000 0.523 177 T N 3.800 118.349 114.554 -0.008 0.000 3.003 177 T HA 0.340 4.689 4.350 -0.000 0.000 0.261 177 T C 0.015 174.716 174.700 0.003 0.000 1.003 177 T CA -0.216 61.882 62.100 -0.003 0.000 0.917 177 T CB 0.247 69.112 68.868 -0.006 0.000 1.084 177 T HN 0.408 nan 8.240 nan 0.000 0.522 178 L N 1.125 122.353 121.223 0.009 0.000 2.482 178 L HA 0.759 5.098 4.340 -0.000 0.000 0.263 178 L C -1.907 174.996 176.870 0.056 0.000 0.957 178 L CA -1.027 53.833 54.840 0.033 0.000 0.836 178 L CB 2.314 44.386 42.059 0.022 0.000 1.324 178 L HN -0.099 nan 8.230 nan 0.000 0.406 179 V N 4.030 123.993 119.914 0.082 0.000 2.417 179 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 179 V C -0.518 175.673 176.094 0.162 0.000 1.024 179 V CA -0.494 61.856 62.300 0.084 0.000 0.861 179 V CB 1.402 33.244 31.823 0.032 0.000 0.985 179 V HN 0.733 nan 8.190 nan 0.000 0.436 180 H N 6.279 125.399 119.070 0.082 0.000 2.488 180 H HA 0.588 5.144 4.556 -0.000 0.000 0.322 180 H C -1.360 173.973 175.328 0.008 0.000 1.078 180 H CA -0.629 55.480 56.048 0.101 0.000 1.260 180 H CB 1.355 31.220 29.762 0.171 0.000 1.425 180 H HN 0.549 nan 8.280 nan 0.000 0.471 181 I N 4.994 125.216 120.570 -0.580 0.000 2.418 181 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 181 I C -0.167 175.588 176.117 -0.602 0.000 1.008 181 I CA -0.539 60.463 61.300 -0.496 0.000 1.104 181 I CB 2.138 39.981 38.000 -0.261 0.000 1.264 181 I HN 0.502 nan 8.210 nan 0.000 0.438 182 Q N 6.058 125.573 119.800 -0.474 0.000 2.303 182 Q HA 0.295 4.634 4.340 -0.000 0.000 0.257 182 Q C 0.899 176.801 176.000 -0.163 0.000 0.941 182 Q CA -0.370 55.269 55.803 -0.274 0.000 0.931 182 Q CB 1.427 30.106 28.738 -0.098 0.000 1.215 182 Q HN 0.615 nan 8.270 nan 0.000 0.437 183 R N 2.297 122.709 120.500 -0.148 0.000 2.057 183 R HA 0.000 4.340 4.340 -0.000 0.000 0.229 183 R C 0.654 176.925 176.300 -0.049 0.000 1.136 183 R CA 0.945 56.989 56.100 -0.093 0.000 0.952 183 R CB 0.041 30.291 30.300 -0.084 0.000 0.848 183 R HN 0.556 nan 8.270 nan 0.000 0.430 184 S N -0.885 114.797 115.700 -0.030 0.000 2.603 184 S HA 0.019 4.489 4.470 -0.000 0.000 0.268 184 S C 1.168 175.765 174.600 -0.005 0.000 1.317 184 S CA 0.012 58.214 58.200 0.003 0.000 1.012 184 S CB 1.553 64.796 63.200 0.073 0.000 0.926 184 S HN 0.498 nan 8.310 nan 0.000 0.539 185 T N 1.424 115.980 114.554 0.003 0.000 3.055 185 T HA 0.362 4.711 4.350 -0.000 0.000 0.265 185 T C 1.388 176.106 174.700 0.030 0.000 1.111 185 T CA 0.774 62.892 62.100 0.030 0.000 1.118 185 T CB -1.111 67.791 68.868 0.056 0.000 0.909 185 T HN 1.531 nan 8.240 nan 0.000 0.501 186 G N 1.427 110.203 108.800 -0.040 0.000 2.552 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 186 G C -0.508 174.249 174.900 -0.237 0.000 1.234 186 G CA -0.018 44.990 45.100 -0.154 0.000 0.944 186 G HN 0.447 nan 8.290 nan 0.000 0.568 187 Y N 3.056 123.244 120.300 -0.188 0.000 2.735 187 Y HA 0.514 5.064 4.550 -0.000 0.000 0.354 187 Y C 1.306 177.244 175.900 0.065 0.000 1.288 187 Y CA -0.027 57.858 58.100 -0.358 0.000 1.836 187 Y CB 0.019 38.337 38.460 -0.237 0.000 1.920 187 Y HN 0.874 nan 8.280 nan 0.000 0.438 188 G N -0.792 108.218 108.800 0.351 0.000 3.212 188 G HA2 0.366 4.326 3.960 -0.000 0.000 0.188 188 G HA3 0.366 4.326 3.960 -0.000 0.000 0.188 188 G C -1.494 173.725 174.900 0.531 0.000 1.254 188 G CA -0.644 44.678 45.100 0.370 0.000 0.957 188 G HN 0.380 nan 8.290 nan 0.000 0.596 189 W N 1.631 123.026 121.300 0.158 0.000 1.982 189 W HA 0.478 5.137 4.660 -0.001 0.000 0.299 189 W C -0.633 175.927 176.519 0.068 0.000 1.011 189 W CA -0.573 56.834 57.345 0.103 0.000 1.324 189 W CB 0.423 29.921 29.460 0.064 0.000 1.372 189 W HN 0.847 nan 8.180 nan 0.000 0.323 190 R N 1.519 121.967 120.500 -0.087 0.000 2.741 190 R HA 0.584 4.924 4.340 -0.000 0.000 0.276 190 R C -1.368 174.857 176.300 -0.125 0.000 1.028 190 R CA -1.176 54.863 56.100 -0.102 0.000 0.865 190 R CB 1.403 31.710 30.300 0.013 0.000 1.268 190 R HN 0.191 nan 8.270 nan 0.000 0.475 191 R N 0.541 120.974 120.500 -0.113 0.000 2.490 191 R HA 0.470 4.810 4.340 -0.000 0.000 0.278 191 R C 0.057 176.323 176.300 -0.057 0.000 1.069 191 R CA -0.006 56.035 56.100 -0.098 0.000 1.080 191 R CB 1.194 31.438 30.300 -0.093 0.000 1.030 191 R HN 0.692 nan 8.270 nan 0.000 0.491 192 A N 3.086 125.876 122.820 -0.050 0.000 2.425 192 A HA 0.167 4.487 4.320 -0.000 0.000 0.242 192 A C 0.212 177.773 177.584 -0.038 0.000 1.077 192 A CA -0.381 51.635 52.037 -0.035 0.000 0.781 192 A CB 0.199 19.182 19.000 -0.028 0.000 1.020 192 A HN 0.601 nan 8.150 nan 0.000 0.494 193 L N 2.218 123.418 121.223 -0.039 0.000 2.410 193 L HA 0.126 4.465 4.340 -0.000 0.000 0.273 193 L C 0.096 176.942 176.870 -0.040 0.000 1.144 193 L CA -0.006 54.808 54.840 -0.043 0.000 0.863 193 L CB 0.119 42.147 42.059 -0.053 0.000 1.140 193 L HN 0.592 nan 8.230 nan 0.000 0.463 194 L N 3.483 124.683 121.223 -0.039 0.000 2.466 194 L HA 0.105 4.445 4.340 -0.000 0.000 0.257 194 L C 1.530 178.379 176.870 -0.035 0.000 1.189 194 L CA -0.731 54.088 54.840 -0.036 0.000 0.813 194 L CB 0.660 42.697 42.059 -0.037 0.000 1.118 194 L HN 0.545 nan 8.230 nan 0.000 0.471 195 I N 0.771 121.322 120.570 -0.032 0.000 2.264 195 I HA -0.260 3.909 4.170 -0.000 0.000 0.248 195 I C 2.466 178.565 176.117 -0.030 0.000 1.111 195 I CA 1.612 62.894 61.300 -0.029 0.000 1.382 195 I CB -0.930 37.055 38.000 -0.025 0.000 1.060 195 I HN 0.819 nan 8.210 nan 0.000 0.418 196 E N 0.689 120.870 120.200 -0.031 0.000 2.106 196 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 196 E C 1.385 177.968 176.600 -0.029 0.000 0.984 196 E CA 1.350 57.733 56.400 -0.030 0.000 0.806 196 E CB -0.303 29.379 29.700 -0.031 0.000 0.750 196 E HN 0.429 nan 8.360 nan 0.000 0.458 197 D N 1.167 121.547 120.400 -0.032 0.000 2.144 197 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 197 D C 2.173 178.451 176.300 -0.037 0.000 0.978 197 D CA 0.935 54.915 54.000 -0.034 0.000 0.833 197 D CB -0.104 40.674 40.800 -0.036 0.000 0.961 197 D HN 0.323 nan 8.370 nan 0.000 0.470 198 I N 1.022 121.568 120.570 -0.040 0.000 2.252 198 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 198 I C 2.531 178.628 176.117 -0.034 0.000 1.102 198 I CA 0.952 62.225 61.300 -0.045 0.000 1.385 198 I CB -0.135 37.835 38.000 -0.050 0.000 1.064 198 I HN -0.078 nan 8.210 nan 0.000 0.414 199 K N 1.068 121.452 120.400 -0.026 0.000 2.032 199 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 199 K C 2.351 178.939 176.600 -0.019 0.000 1.048 199 K CA 2.059 58.335 56.287 -0.019 0.000 0.927 199 K CB -0.104 32.385 32.500 -0.017 0.000 0.712 199 K HN 0.385 nan 8.250 nan 0.000 0.441 200 S N 0.590 116.277 115.700 -0.022 0.000 2.382 200 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 200 S C 2.015 176.603 174.600 -0.020 0.000 1.027 200 S CA 1.263 59.451 58.200 -0.020 0.000 0.991 200 S CB -0.558 62.630 63.200 -0.021 0.000 0.823 200 S HN 0.357 nan 8.310 nan 0.000 0.469 201 I N 1.257 121.812 120.570 -0.025 0.000 2.202 201 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 201 I C 2.536 178.641 176.117 -0.020 0.000 1.091 201 I CA 1.004 62.288 61.300 -0.026 0.000 1.368 201 I CB -0.536 37.441 38.000 -0.038 0.000 1.058 201 I HN 0.204 nan 8.210 nan 0.000 0.410 202 V N 0.975 120.878 119.914 -0.019 0.000 2.255 202 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 202 V C 2.113 178.203 176.094 -0.007 0.000 1.051 202 V CA 2.154 64.448 62.300 -0.010 0.000 1.018 202 V CB -0.740 31.078 31.823 -0.007 0.000 0.641 202 V HN 0.401 nan 8.190 nan 0.000 0.445 203 D N -0.721 119.674 120.400 -0.008 0.000 2.123 203 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 203 D C 2.163 178.459 176.300 -0.007 0.000 0.992 203 D CA 1.729 55.725 54.000 -0.006 0.000 0.833 203 D CB -0.682 40.114 40.800 -0.008 0.000 0.954 203 D HN 0.556 nan 8.370 nan 0.000 0.455 204 C N 0.220 119.514 119.300 -0.010 0.000 2.432 204 C HA -0.098 4.361 4.460 -0.000 0.000 0.277 204 C C 2.808 177.793 174.990 -0.009 0.000 1.249 204 C CA 0.549 59.561 59.018 -0.010 0.000 1.725 204 C CB -0.914 26.818 27.740 -0.013 0.000 2.028 204 C HN 0.125 nan 8.230 nan 0.000 0.477 205 V N 1.730 121.639 119.914 -0.008 0.000 2.261 205 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 205 V C 2.719 178.811 176.094 -0.003 0.000 1.047 205 V CA 2.054 64.351 62.300 -0.006 0.000 1.015 205 V CB -0.678 31.143 31.823 -0.004 0.000 0.642 205 V HN 0.481 nan 8.190 nan 0.000 0.446 206 K N 0.350 120.750 120.400 -0.001 0.000 2.209 206 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 206 K C 1.899 178.499 176.600 -0.000 0.000 1.048 206 K CA 1.459 57.747 56.287 0.001 0.000 0.940 206 K CB -0.753 31.749 32.500 0.003 0.000 0.729 206 K HN 0.492 nan 8.250 nan 0.000 0.451 207 N N 0.912 119.610 118.700 -0.002 0.000 2.381 207 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 207 N C 1.378 176.886 175.510 -0.003 0.000 1.025 207 N CA 0.646 53.694 53.050 -0.003 0.000 0.888 207 N CB 0.149 38.633 38.487 -0.004 0.000 0.965 207 N HN -0.001 nan 8.380 nan 0.000 0.438 208 I N -0.210 120.358 120.570 -0.004 0.000 2.385 208 I HA 0.080 4.249 4.170 -0.000 0.000 0.244 208 I C 0.194 176.309 176.117 -0.003 0.000 1.089 208 I CA 0.993 62.290 61.300 -0.005 0.000 1.410 208 I CB -0.515 37.481 38.000 -0.007 0.000 1.117 208 I HN 0.089 nan 8.210 nan 0.000 0.429 209 R N 0.176 120.674 120.500 -0.002 0.000 2.510 209 R HA 0.342 4.682 4.340 -0.000 0.000 0.294 209 R C 0.838 177.139 176.300 0.002 0.000 1.056 209 R CA -0.008 56.092 56.100 -0.001 0.000 0.918 209 R CB 1.533 31.833 30.300 -0.001 0.000 1.187 209 R HN 0.004 nan 8.270 nan 0.000 0.437 210 K N 1.567 121.969 120.400 0.003 0.000 2.209 210 K HA -0.159 4.160 4.320 -0.000 0.000 0.204 210 K C 1.129 177.733 176.600 0.007 0.000 1.048 210 K CA 2.173 58.463 56.287 0.005 0.000 0.940 210 K CB -0.504 31.999 32.500 0.005 0.000 0.729 210 K HN 0.739 nan 8.250 nan 0.000 0.451 211 D N -0.507 119.896 120.400 0.006 0.000 2.355 211 D HA 0.019 4.658 4.640 -0.000 0.000 0.218 211 D C 0.414 176.719 176.300 0.008 0.000 1.004 211 D CA -0.229 53.775 54.000 0.007 0.000 0.880 211 D CB -0.589 40.214 40.800 0.005 0.000 0.911 211 D HN 0.560 nan 8.370 nan 0.000 0.528 212 I N 1.548 122.123 120.570 0.008 0.000 2.598 212 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 212 I C 0.533 176.662 176.117 0.019 0.000 1.140 212 I CA -0.438 60.868 61.300 0.011 0.000 1.420 212 I CB 0.596 38.601 38.000 0.008 0.000 1.387 212 I HN -0.117 nan 8.210 nan 0.000 0.553 213 I N 6.403 126.987 120.570 0.024 0.000 2.517 213 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 213 I C 0.090 176.248 176.117 0.068 0.000 1.106 213 I CA -0.007 61.316 61.300 0.037 0.000 1.402 213 I CB 0.379 38.393 38.000 0.023 0.000 1.399 213 I HN 0.582 nan 8.210 nan 0.000 0.535 214 C N 8.012 127.356 119.300 0.072 0.000 2.225 214 C HA 0.297 4.757 4.460 -0.000 0.000 0.328 214 C C 0.187 175.264 174.990 0.145 0.000 1.187 214 C CA -0.582 58.485 59.018 0.081 0.000 1.665 214 C CB -0.922 26.840 27.740 0.037 0.000 2.253 214 C HN 0.525 nan 8.230 nan 0.000 0.497 215 F N 4.590 124.535 119.950 -0.009 0.000 2.427 215 F HA 0.688 5.215 4.527 -0.000 0.000 0.346 215 F C -0.416 175.367 175.800 -0.027 0.000 1.120 215 F CA -0.765 57.230 58.000 -0.008 0.000 1.033 215 F CB 0.966 39.984 39.000 0.029 0.000 1.126 215 F HN 0.313 nan 8.300 nan 0.000 0.462 216 V N 5.477 125.057 119.914 -0.557 0.000 2.448 216 V HA 0.212 4.332 4.120 -0.000 0.000 0.295 216 V C -0.686 174.916 176.094 -0.820 0.000 1.025 216 V CA -0.940 61.001 62.300 -0.600 0.000 0.859 216 V CB 1.553 33.200 31.823 -0.294 0.000 0.988 216 V HN 0.657 nan 8.190 nan 0.000 0.431 217 D N 3.685 123.670 120.400 -0.691 0.000 2.352 217 D HA 0.066 4.706 4.640 -0.000 0.000 0.245 217 D C 0.611 176.726 176.300 -0.308 0.000 1.224 217 D CA 0.198 53.921 54.000 -0.462 0.000 0.879 217 D CB 0.715 41.372 40.800 -0.238 0.000 1.057 217 D HN 0.512 nan 8.370 nan 0.000 0.491 218 N N 2.464 121.001 118.700 -0.272 0.000 2.280 218 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 218 N C -0.355 175.106 175.510 -0.081 0.000 1.109 218 N CA -0.297 52.668 53.050 -0.142 0.000 0.855 218 N CB -0.044 38.395 38.487 -0.080 0.000 0.974 218 N HN 0.364 nan 8.380 nan 0.000 0.482 219 C N 1.326 120.531 119.300 -0.157 0.000 2.437 219 C HA -0.126 4.334 4.460 -0.000 0.000 0.399 219 C C 0.609 175.563 174.990 -0.059 0.000 1.478 219 C CA 0.550 59.447 59.018 -0.202 0.000 1.538 219 C CB -2.018 25.511 27.740 -0.352 0.000 2.506 219 C HN 0.714 nan 8.230 nan 0.000 0.603 220 Y N -0.075 120.228 120.300 0.004 0.000 4.894 220 Y HA -0.255 4.295 4.550 -0.000 0.000 0.270 220 Y C 1.787 177.695 175.900 0.013 0.000 0.930 220 Y CA 1.456 59.565 58.100 0.014 0.000 1.814 220 Y CB -1.916 36.541 38.460 -0.005 0.000 1.235 220 Y HN 0.813 nan 8.280 nan 0.000 0.480 221 G N -0.493 108.382 108.800 0.125 0.000 2.986 221 G HA2 0.232 4.192 3.960 -0.000 0.000 0.213 221 G HA3 0.232 4.192 3.960 -0.000 0.000 0.213 221 G C 0.144 175.057 174.900 0.021 0.000 1.156 221 G CA -0.046 45.093 45.100 0.065 0.000 0.763 221 G HN 0.314 nan 8.290 nan 0.000 0.547 222 E N 0.582 120.781 120.200 -0.000 0.000 2.415 222 E HA 0.386 4.736 4.350 -0.000 0.000 0.263 222 E C -0.102 176.400 176.600 -0.164 0.000 0.995 222 E CA -0.121 56.146 56.400 -0.221 0.000 0.915 222 E CB 0.145 29.678 29.700 -0.277 0.000 0.951 222 E HN 0.213 nan 8.360 nan 0.000 0.449 226 T N -1.565 112.965 114.554 -0.041 0.000 3.055 226 T HA 0.207 4.557 4.350 -0.000 0.000 0.265 226 T C 0.693 175.382 174.700 -0.018 0.000 1.111 226 T CA 0.653 62.711 62.100 -0.069 0.000 1.118 226 T CB -0.034 68.520 68.868 -0.523 0.000 0.909 226 T HN 0.184 nan 8.240 nan 0.000 0.501 227 K N 0.803 121.182 120.400 -0.035 0.000 2.166 227 K HA 0.543 4.863 4.320 -0.000 0.000 0.245 227 K C -0.299 176.306 176.600 0.009 0.000 0.967 227 K CA -0.831 55.453 56.287 -0.004 0.000 0.863 227 K CB 1.419 33.906 32.500 -0.023 0.000 1.107 227 K HN 0.109 nan 8.250 nan 0.000 0.436 228 E N 0.683 120.908 120.200 0.042 0.000 2.316 228 E HA 0.229 4.578 4.350 -0.000 0.000 0.258 228 E C -2.046 174.600 176.600 0.077 0.000 0.952 228 E CA -2.123 54.327 56.400 0.083 0.000 0.818 228 E CB 1.080 30.911 29.700 0.219 0.000 1.260 228 E HN 0.197 nan 8.360 nan 0.000 0.416 229 P HA -0.109 nan 4.420 nan 0.000 0.220 229 P C 1.101 178.424 177.300 0.038 0.000 1.148 229 P CA 1.635 64.748 63.100 0.020 0.000 0.803 229 P CB 0.036 31.721 31.700 -0.024 0.000 0.782 230 T N -4.400 110.203 114.554 0.082 0.000 3.035 230 T HA -0.076 4.273 4.350 -0.000 0.000 0.268 230 T C 1.232 175.982 174.700 0.083 0.000 1.109 230 T CA 0.957 63.110 62.100 0.088 0.000 1.119 230 T CB -0.684 68.266 68.868 0.137 0.000 0.900 230 T HN 0.078 nan 8.240 nan 0.000 0.503 231 D N 1.510 121.958 120.400 0.079 0.000 2.348 231 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 231 D C 1.523 177.843 176.300 0.033 0.000 0.998 231 D CA 0.587 54.622 54.000 0.058 0.000 0.873 231 D CB 0.580 41.412 40.800 0.053 0.000 0.925 231 D HN 0.570 nan 8.370 nan 0.000 0.524 232 V N -3.640 116.290 119.914 0.025 0.000 2.988 232 V HA 0.649 4.769 4.120 -0.000 0.000 0.356 232 V C 1.049 177.149 176.094 0.010 0.000 1.380 232 V CA 0.092 62.399 62.300 0.011 0.000 1.184 232 V CB 0.376 32.198 31.823 -0.001 0.000 1.204 232 V HN 0.116 nan 8.190 nan 0.000 0.530 233 G N -0.151 108.661 108.800 0.019 0.000 2.179 233 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 233 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 233 G C 0.437 175.349 174.900 0.020 0.000 0.990 233 G CA 0.031 45.142 45.100 0.018 0.000 0.646 233 G HN 1.747 nan 8.290 nan 0.000 0.517 234 A N 0.394 123.226 122.820 0.020 0.000 2.477 234 A HA 0.522 4.842 4.320 -0.000 0.000 0.246 234 A C 1.165 178.773 177.584 0.040 0.000 1.078 234 A CA 0.833 52.883 52.037 0.023 0.000 0.770 234 A CB 0.278 19.280 19.000 0.004 0.000 1.011 234 A HN 0.245 nan 8.150 nan 0.000 0.494 235 D N 0.190 120.623 120.400 0.054 0.000 2.249 235 D HA 0.120 4.760 4.640 -0.000 0.000 0.205 235 D C -0.118 176.221 176.300 0.065 0.000 0.962 235 D CA 1.085 55.117 54.000 0.054 0.000 0.860 235 D CB 0.229 41.059 40.800 0.050 0.000 0.955 235 D HN 0.357 nan 8.370 nan 0.000 0.505 236 L N 0.530 121.819 121.223 0.111 0.000 2.591 236 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 236 L C -1.722 175.278 176.870 0.217 0.000 0.935 236 L CA -0.778 54.153 54.840 0.151 0.000 0.873 236 L CB 2.115 44.267 42.059 0.155 0.000 1.397 236 L HN -0.072 nan 8.230 nan 0.000 0.414 237 I N 1.154 121.769 120.570 0.075 0.000 2.969 237 I HA 1.053 5.223 4.170 -0.000 0.000 0.307 237 I C -0.973 175.057 176.117 -0.146 0.000 1.149 237 I CA -0.708 60.534 61.300 -0.098 0.000 1.008 237 I CB 2.218 40.094 38.000 -0.206 0.000 1.232 237 I HN 0.813 nan 8.210 nan 0.000 0.435 238 A N 2.188 124.814 122.820 -0.324 0.000 2.539 238 A HA 1.016 5.336 4.320 -0.000 0.000 0.296 238 A C -0.559 176.571 177.584 -0.756 0.000 1.073 238 A CA -0.161 51.547 52.037 -0.549 0.000 0.700 238 A CB 1.645 20.547 19.000 -0.164 0.000 1.296 238 A HN 1.431 nan 8.150 nan 0.000 0.405 239 G N -0.779 107.351 108.800 -1.117 0.000 2.600 239 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 239 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 239 G C -0.998 173.698 174.900 -0.340 0.000 1.408 239 G CA 0.313 45.036 45.100 -0.629 0.000 0.782 239 G HN 1.434 nan 8.290 nan 0.000 0.482 240 S N -0.775 114.876 115.700 -0.081 0.000 2.489 240 S HA 0.431 4.901 4.470 -0.000 0.000 0.291 240 S C 1.194 175.887 174.600 0.155 0.000 1.151 240 S CA -0.791 57.416 58.200 0.011 0.000 1.082 240 S CB 0.841 64.010 63.200 -0.052 0.000 1.019 240 S HN 0.462 nan 8.310 nan 0.000 0.492 241 L N 4.960 126.294 121.223 0.186 0.000 2.610 241 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 241 L C 1.494 178.457 176.870 0.154 0.000 1.149 241 L CA 0.616 55.582 54.840 0.209 0.000 0.872 241 L CB -0.452 41.732 42.059 0.209 0.000 0.992 241 L HN 0.779 nan 8.230 nan 0.000 0.447 242 I N -4.091 116.548 120.570 0.116 0.000 3.904 242 I HA 0.132 4.302 4.170 -0.000 0.000 0.333 242 I C 0.834 177.003 176.117 0.088 0.000 1.361 242 I CA -0.156 61.209 61.300 0.107 0.000 1.116 242 I CB 0.013 38.077 38.000 0.106 0.000 1.028 242 I HN 0.040 nan 8.210 nan 0.000 0.398 243 K N 0.783 121.216 120.400 0.055 0.000 2.415 243 K HA 0.411 4.731 4.320 -0.000 0.000 0.275 243 K C 0.606 177.269 176.600 0.106 0.000 1.019 243 K CA -0.678 55.620 56.287 0.017 0.000 1.173 243 K CB 0.123 32.475 32.500 -0.246 0.000 1.602 243 K HN -0.123 nan 8.250 nan 0.000 0.717 244 N N 1.442 120.217 118.700 0.126 0.000 2.036 244 N HA -0.235 4.504 4.740 -0.000 0.000 0.199 244 N C 1.669 177.306 175.510 0.211 0.000 1.036 244 N CA 1.464 54.624 53.050 0.183 0.000 0.870 244 N CB -0.466 38.141 38.487 0.199 0.000 1.055 244 N HN 0.386 nan 8.380 nan 0.000 0.436 245 I N 0.107 120.799 120.570 0.204 0.000 2.756 245 I HA -0.070 4.100 4.170 -0.000 0.000 0.262 245 I C 1.642 177.891 176.117 0.220 0.000 1.225 245 I CA 0.725 62.161 61.300 0.226 0.000 1.472 245 I CB -0.188 37.849 38.000 0.061 0.000 1.094 245 I HN 0.188 nan 8.210 nan 0.000 0.454 246 G N -0.234 108.685 108.800 0.200 0.000 2.813 246 G HA2 0.032 3.992 3.960 -0.000 0.000 0.209 246 G HA3 0.032 3.992 3.960 -0.000 0.000 0.209 246 G C 1.315 176.308 174.900 0.154 0.000 1.150 246 G CA 0.384 45.595 45.100 0.185 0.000 0.785 246 G HN 0.583 nan 8.290 nan 0.000 0.535 247 G N -0.474 108.413 108.800 0.145 0.000 2.258 247 G HA2 0.144 4.104 3.960 -0.000 0.000 0.274 247 G HA3 0.144 4.104 3.960 -0.000 0.000 0.274 247 G C 1.315 176.276 174.900 0.101 0.000 1.021 247 G CA 1.036 46.203 45.100 0.112 0.000 0.798 247 G HN 1.810 nan 8.290 nan 0.000 0.507 248 G N -1.080 107.789 108.800 0.115 0.000 2.184 248 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.264 248 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.264 248 G C 1.133 176.084 174.900 0.084 0.000 0.975 248 G CA 1.398 46.563 45.100 0.108 0.000 0.642 248 G HN 2.035 nan 8.290 nan 0.000 0.536 249 I N -3.110 117.510 120.570 0.082 0.000 4.471 249 I HA 0.737 4.907 4.170 -0.000 0.000 0.326 249 I C 1.272 177.438 176.117 0.083 0.000 1.300 249 I CA 0.344 61.681 61.300 0.062 0.000 1.237 249 I CB 0.199 38.218 38.000 0.032 0.000 1.195 249 I HN 0.435 nan 8.210 nan 0.000 0.427 250 A N 4.255 127.140 122.820 0.109 0.000 2.548 250 A HA 0.265 4.585 4.320 -0.000 0.000 0.247 250 A C -1.323 176.325 177.584 0.106 0.000 1.067 250 A CA -0.632 51.476 52.037 0.117 0.000 0.757 250 A CB -0.513 18.573 19.000 0.145 0.000 0.996 250 A HN 0.352 nan 8.150 nan 0.000 0.504 251 P HA 0.065 nan 4.420 nan 0.000 0.235 251 P C 0.506 177.853 177.300 0.078 0.000 1.177 251 P CA 1.106 64.255 63.100 0.081 0.000 0.785 251 P CB 0.441 32.178 31.700 0.062 0.000 0.885 252 T N -2.999 111.609 114.554 0.089 0.000 2.654 252 T HA 0.518 4.868 4.350 -0.000 0.000 0.303 252 T C -1.190 173.588 174.700 0.129 0.000 1.656 252 T CA 0.446 62.603 62.100 0.096 0.000 0.971 252 T CB 0.853 69.755 68.868 0.058 0.000 1.811 252 T HN 0.301 nan 8.240 nan 0.000 0.483 253 G N -0.770 108.125 108.800 0.160 0.000 2.498 253 G HA2 0.468 4.427 3.960 -0.000 0.000 0.651 253 G HA3 0.468 4.427 3.960 -0.000 0.000 0.651 253 G C -0.172 174.870 174.900 0.236 0.000 1.284 253 G CA -0.054 45.181 45.100 0.226 0.000 0.950 253 G HN 1.771 nan 8.290 nan 0.000 0.511 254 G N -1.557 107.430 108.800 0.312 0.000 2.695 254 G HA2 1.014 4.974 3.960 -0.000 0.000 0.290 254 G HA3 1.014 4.974 3.960 -0.000 0.000 0.290 254 G C -1.098 173.854 174.900 0.088 0.000 1.410 254 G CA 0.338 45.477 45.100 0.064 0.000 0.844 254 G HN 2.130 nan 8.290 nan 0.000 0.478 255 Y N -1.362 118.818 120.300 -0.200 0.000 2.581 255 Y HA 0.873 5.422 4.550 -0.000 0.000 0.345 255 Y C -1.602 174.160 175.900 -0.231 0.000 1.036 255 Y CA -1.722 56.272 58.100 -0.176 0.000 1.042 255 Y CB 1.726 40.137 38.460 -0.081 0.000 1.289 255 Y HN 0.490 nan 8.280 nan 0.000 0.471 256 L N 2.380 123.517 121.223 -0.142 0.000 2.393 256 L HA 0.978 5.318 4.340 -0.000 0.000 0.260 256 L C -0.846 176.034 176.870 0.017 0.000 1.002 256 L CA -0.910 53.820 54.840 -0.184 0.000 0.818 256 L CB 2.508 44.472 42.059 -0.158 0.000 1.369 256 L HN 1.015 nan 8.230 nan 0.000 0.412 257 A N 0.562 123.355 122.820 -0.045 0.000 2.486 257 A HA 1.010 5.330 4.320 -0.000 0.000 0.300 257 A C -0.329 177.246 177.584 -0.016 0.000 1.048 257 A CA 0.170 52.198 52.037 -0.015 0.000 0.696 257 A CB 1.797 20.714 19.000 -0.139 0.000 1.278 257 A HN 1.025 nan 8.150 nan 0.000 0.405 258 G N -0.315 108.501 108.800 0.027 0.000 2.367 258 G HA2 0.577 4.537 3.960 -0.000 0.000 0.272 258 G HA3 0.577 4.537 3.960 -0.000 0.000 0.272 258 G C -0.093 174.826 174.900 0.032 0.000 1.271 258 G CA 0.396 45.515 45.100 0.031 0.000 0.893 258 G HN 1.834 nan 8.290 nan 0.000 0.485 259 T N -0.843 113.726 114.554 0.026 0.000 2.932 259 T HA 0.278 4.627 4.350 -0.000 0.000 0.312 259 T C 1.382 176.088 174.700 0.010 0.000 1.071 259 T CA 0.914 63.027 62.100 0.021 0.000 1.128 259 T CB 1.564 70.444 68.868 0.019 0.000 0.984 259 T HN 0.834 nan 8.240 nan 0.000 0.549 260 K N 1.041 121.448 120.400 0.011 0.000 2.063 260 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 260 K C 1.823 178.420 176.600 -0.006 0.000 1.048 260 K CA 2.073 58.360 56.287 0.001 0.000 0.928 260 K CB -0.379 32.125 32.500 0.007 0.000 0.713 260 K HN 0.827 nan 8.250 nan 0.000 0.442 261 D N -0.191 120.212 120.400 0.005 0.000 2.097 261 D HA -0.153 4.486 4.640 -0.000 0.000 0.195 261 D C 1.695 177.993 176.300 -0.003 0.000 0.989 261 D CA 1.383 55.389 54.000 0.010 0.000 0.827 261 D CB -0.107 40.703 40.800 0.016 0.000 0.966 261 D HN 0.312 nan 8.370 nan 0.000 0.456 262 C N 0.303 119.595 119.300 -0.013 0.000 2.425 262 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 262 C C 2.624 177.582 174.990 -0.055 0.000 1.280 262 C CA -0.091 58.906 59.018 -0.035 0.000 1.744 262 C CB -0.883 26.837 27.740 -0.034 0.000 1.989 262 C HN 0.449 nan 8.230 nan 0.000 0.491 263 I N 1.013 121.554 120.570 -0.048 0.000 2.286 263 I HA -0.110 4.059 4.170 -0.000 0.000 0.245 263 I C 2.473 178.519 176.117 -0.118 0.000 1.104 263 I CA 1.564 62.825 61.300 -0.065 0.000 1.397 263 I CB -1.388 36.587 38.000 -0.042 0.000 1.072 263 I HN 0.480 nan 8.210 nan 0.000 0.417 264 E N 0.972 121.096 120.200 -0.127 0.000 2.058 264 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 264 E C 2.164 178.574 176.600 -0.316 0.000 0.997 264 E CA 1.294 57.541 56.400 -0.255 0.000 0.801 264 E CB -0.046 29.578 29.700 -0.126 0.000 0.746 264 E HN 0.422 nan 8.360 nan 0.000 0.450 265 K N 0.047 120.411 120.400 -0.061 0.000 2.103 265 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 265 K C 2.276 178.875 176.600 -0.001 0.000 1.048 265 K CA 1.594 57.919 56.287 0.063 0.000 0.930 265 K CB -0.158 32.374 32.500 0.053 0.000 0.716 265 K HN 0.084 nan 8.250 nan 0.000 0.444 266 T N 0.826 115.342 114.554 -0.064 0.000 2.746 266 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 266 T C 2.125 176.792 174.700 -0.055 0.000 1.039 266 T CA 1.737 63.811 62.100 -0.044 0.000 1.142 266 T CB -0.317 68.521 68.868 -0.051 0.000 0.866 266 T HN 0.403 nan 8.240 nan 0.000 0.444 267 S N 1.117 116.711 115.700 -0.177 0.000 2.383 267 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 267 S C 1.803 176.268 174.600 -0.226 0.000 1.030 267 S CA 1.133 59.178 58.200 -0.257 0.000 1.002 267 S CB -0.917 62.048 63.200 -0.391 0.000 0.829 267 S HN 0.538 nan 8.310 nan 0.000 0.467 268 Y N 1.857 122.134 120.300 -0.039 0.000 2.509 268 Y HA 0.230 4.780 4.550 -0.000 0.000 0.293 268 Y C 2.683 178.555 175.900 -0.047 0.000 1.133 268 Y CA 0.649 58.722 58.100 -0.044 0.000 1.283 268 Y CB -0.547 37.891 38.460 -0.037 0.000 1.001 268 Y HN 0.290 nan 8.280 nan 0.000 0.555 269 R N 0.489 121.043 120.500 0.089 0.000 2.080 269 R HA -0.032 4.308 4.340 -0.000 0.000 0.222 269 R C 1.947 178.261 176.300 0.023 0.000 1.107 269 R CA 0.818 56.941 56.100 0.038 0.000 0.980 269 R CB -0.974 29.362 30.300 0.060 0.000 0.879 269 R HN 0.293 nan 8.270 nan 0.000 0.439 270 L N 0.590 121.812 121.223 -0.002 0.000 2.042 270 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 270 L C 1.414 178.238 176.870 -0.078 0.000 1.076 270 L CA 2.409 57.199 54.840 -0.084 0.000 0.749 270 L CB -0.664 41.221 42.059 -0.289 0.000 0.893 270 L HN 0.587 nan 8.230 nan 0.000 0.432 271 T N -3.249 111.268 114.554 -0.062 0.000 1.944 271 T HA 0.558 4.907 4.350 -0.000 0.000 0.177 271 T C 0.230 174.937 174.700 0.012 0.000 0.694 271 T CA 0.412 62.491 62.100 -0.034 0.000 1.337 271 T CB -0.090 68.743 68.868 -0.058 0.000 3.196 271 T HN 0.254 nan 8.240 nan 0.000 0.405 272 V N -2.210 117.735 119.914 0.052 0.000 3.114 272 V HA 0.728 4.847 4.120 -0.000 0.000 0.308 272 V C -3.333 172.833 176.094 0.121 0.000 1.168 272 V CA -3.094 59.239 62.300 0.055 0.000 1.015 272 V CB 1.282 33.111 31.823 0.009 0.000 1.050 272 V HN 0.454 nan 8.190 nan 0.000 0.433 273 P HA 0.311 nan 4.420 nan 0.000 0.262 273 P C 1.021 178.210 177.300 -0.185 0.000 1.182 273 P CA 2.278 65.212 63.100 -0.277 0.000 0.761 273 P CB 0.677 32.218 31.700 -0.264 0.000 0.795 274 G N 2.555 111.202 108.800 -0.255 0.000 2.217 274 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 274 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 274 G C 0.679 175.622 174.900 0.072 0.000 0.990 274 G CA 0.096 45.157 45.100 -0.066 0.000 0.627 274 G HN 0.436 nan 8.290 nan 0.000 0.522 275 I N 0.303 120.964 120.570 0.150 0.000 3.345 275 I HA 0.364 4.534 4.170 -0.000 0.000 0.258 275 I C 2.411 178.605 176.117 0.130 0.000 1.134 275 I CA 1.948 63.310 61.300 0.103 0.000 1.457 275 I CB -1.443 36.575 38.000 0.031 0.000 1.425 275 I HN 1.107 nan 8.210 nan 0.000 0.461 276 G N 1.520 110.420 108.800 0.167 0.000 2.611 276 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.301 276 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.301 276 G C 0.975 175.772 174.900 -0.171 0.000 1.233 276 G CA 0.420 45.426 45.100 -0.157 0.000 0.993 276 G HN 0.600 nan 8.290 nan 0.000 0.553 277 G N -0.188 108.481 108.800 -0.217 0.000 2.985 277 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 277 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 277 G C 1.231 176.040 174.900 -0.151 0.000 1.165 277 G CA 1.236 46.222 45.100 -0.190 0.000 0.776 277 G HN 0.717 nan 8.290 nan 0.000 0.541 278 E N -0.621 119.515 120.200 -0.106 0.000 2.274 278 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 278 E C 0.297 176.861 176.600 -0.059 0.000 0.996 278 E CA 0.175 56.520 56.400 -0.092 0.000 0.840 278 E CB 0.116 29.817 29.700 0.001 0.000 0.772 278 E HN 0.316 nan 8.360 nan 0.000 0.491 279 C N 0.140 119.410 119.300 -0.051 0.000 2.493 279 C HA 0.756 5.215 4.460 -0.000 0.000 0.326 279 C C 0.446 175.377 174.990 -0.099 0.000 1.200 279 C CA -0.334 58.674 59.018 -0.017 0.000 1.739 279 C CB 1.240 28.977 27.740 -0.006 0.000 2.300 279 C HN 0.433 nan 8.230 nan 0.000 0.500 280 G N 2.480 111.243 108.800 -0.062 0.000 2.372 280 G HA2 0.234 4.194 3.960 -0.000 0.000 0.207 280 G HA3 0.234 4.194 3.960 -0.000 0.000 0.207 280 G C -0.526 174.335 174.900 -0.064 0.000 1.473 280 G CA -0.103 44.904 45.100 -0.154 0.000 1.183 280 G HN 1.045 nan 8.290 nan 0.000 0.607 281 S N 0.529 116.180 115.700 -0.082 0.000 2.593 281 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 281 S C 1.244 175.583 174.600 -0.434 0.000 1.334 281 S CA 0.411 58.490 58.200 -0.201 0.000 1.015 281 S CB 1.662 64.732 63.200 -0.217 0.000 0.912 281 S HN 1.634 nan 8.310 nan 0.000 0.541 282 T N -2.550 111.797 114.554 -0.344 0.000 3.215 282 T HA 0.316 4.665 4.350 -0.000 0.000 0.271 282 T C 0.013 174.642 174.700 -0.119 0.000 1.012 282 T CA -0.581 61.370 62.100 -0.248 0.000 0.899 282 T CB -1.169 67.702 68.868 0.004 0.000 1.089 282 T HN 0.641 nan 8.240 nan 0.000 0.552 283 F N 1.336 121.303 119.950 0.029 0.000 3.093 283 F HA -0.168 4.359 4.527 -0.000 0.000 0.283 283 F C 1.578 177.395 175.800 0.028 0.000 0.848 283 F CA 0.703 58.710 58.000 0.012 0.000 1.059 283 F CB -2.396 36.589 39.000 -0.026 0.000 1.191 283 F HN 0.639 nan 8.300 nan 0.000 0.514 284 G N -0.788 108.103 108.800 0.152 0.000 2.168 284 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.257 284 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.257 284 G C 0.583 175.565 174.900 0.136 0.000 0.997 284 G CA 0.734 45.913 45.100 0.131 0.000 0.708 284 G HN 1.665 nan 8.290 nan 0.000 0.520 285 V N -2.679 117.332 119.914 0.162 0.000 3.483 285 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 285 V C 1.999 178.178 176.094 0.143 0.000 1.389 285 V CA 0.956 63.340 62.300 0.140 0.000 1.101 285 V CB 0.403 32.313 31.823 0.145 0.000 0.971 285 V HN 0.455 nan 8.190 nan 0.000 0.434 286 V N 1.292 121.309 119.914 0.172 0.000 2.407 286 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 286 V C 2.788 179.072 176.094 0.316 0.000 1.055 286 V CA 2.738 65.166 62.300 0.213 0.000 1.049 286 V CB -0.370 31.613 31.823 0.266 0.000 0.662 286 V HN 0.724 nan 8.190 nan 0.000 0.455 287 R N 0.662 121.308 120.500 0.244 0.000 2.091 287 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 287 R C 1.573 177.899 176.300 0.044 0.000 1.136 287 R CA 1.331 57.448 56.100 0.030 0.000 0.959 287 R CB -0.306 29.773 30.300 -0.368 0.000 0.856 287 R HN 0.734 nan 8.270 nan 0.000 0.437 291 Q N 0.982 121.012 119.800 0.384 0.000 2.124 291 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 291 Q C 2.174 178.311 176.000 0.228 0.000 0.977 291 Q CA 1.981 57.913 55.803 0.216 0.000 0.850 291 Q CB -0.340 28.427 28.738 0.047 0.000 0.901 291 Q HN 0.603 nan 8.270 nan 0.000 0.429 292 G N 1.007 109.932 108.800 0.208 0.000 2.418 292 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 292 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 292 G C 1.312 176.327 174.900 0.191 0.000 1.158 292 G CA 0.839 46.044 45.100 0.175 0.000 0.771 292 G HN 0.393 nan 8.290 nan 0.000 0.545 293 L N -0.375 121.007 121.223 0.265 0.000 2.042 293 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 293 L C 2.409 179.373 176.870 0.156 0.000 1.076 293 L CA 1.649 56.623 54.840 0.223 0.000 0.749 293 L CB -0.662 41.563 42.059 0.277 0.000 0.893 293 L HN 0.200 nan 8.230 nan 0.000 0.432 294 F N -0.531 119.477 119.950 0.096 0.000 2.186 294 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 294 F C 1.964 177.674 175.800 -0.150 0.000 1.090 294 F CA 1.518 59.458 58.000 -0.100 0.000 1.307 294 F CB -0.091 38.747 39.000 -0.270 0.000 1.019 294 F HN 0.056 nan 8.300 nan 0.000 0.489 295 L N -0.764 120.447 121.223 -0.021 0.000 2.492 295 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 295 L C 2.553 179.353 176.870 -0.117 0.000 1.132 295 L CA 0.573 55.361 54.840 -0.087 0.000 0.850 295 L CB -0.830 41.241 42.059 0.021 0.000 0.966 295 L HN 0.161 nan 8.230 nan 0.000 0.454 296 A N 1.078 123.806 122.820 -0.154 0.000 1.908 296 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 296 A C -0.134 177.259 177.584 -0.318 0.000 1.181 296 A CA 1.479 53.436 52.037 -0.134 0.000 0.627 296 A CB -1.605 17.422 19.000 0.044 0.000 0.818 296 A HN 0.237 nan 8.150 nan 0.000 0.445 297 P HA -0.179 nan 4.420 nan 0.000 0.215 297 P C 1.335 178.496 177.300 -0.232 0.000 1.153 297 P CA 1.780 64.502 63.100 -0.629 0.000 0.853 297 P CB -0.132 31.146 31.700 -0.703 0.000 0.788 298 H N -0.758 118.151 119.070 -0.269 0.000 2.284 298 H HA -0.044 4.512 4.556 -0.000 0.000 0.304 298 H C 1.878 177.152 175.328 -0.091 0.000 1.069 298 H CA 1.420 57.369 56.048 -0.165 0.000 1.327 298 H CB -0.577 29.085 29.762 -0.167 0.000 1.387 298 H HN -0.159 nan 8.280 nan 0.000 0.498 299 I N 0.716 121.321 120.570 0.057 0.000 2.286 299 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 299 I C 1.277 177.403 176.117 0.015 0.000 1.115 299 I CA 0.645 61.980 61.300 0.059 0.000 1.392 299 I CB -1.286 36.775 38.000 0.102 0.000 1.065 299 I HN 0.184 nan 8.210 nan 0.000 0.418 303 A N 1.649 124.485 122.820 0.026 0.000 1.902 303 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 303 A C 2.206 179.817 177.584 0.046 0.000 1.181 303 A CA 1.737 53.813 52.037 0.066 0.000 0.623 303 A CB -0.449 18.605 19.000 0.089 0.000 0.818 303 A HN 0.139 nan 8.150 nan 0.000 0.443 304 L N -0.202 121.018 121.223 -0.005 0.000 2.093 304 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 304 L C 2.203 179.039 176.870 -0.057 0.000 1.085 304 L CA 2.082 56.909 54.840 -0.021 0.000 0.755 304 L CB -0.441 41.593 42.059 -0.043 0.000 0.904 304 L HN 0.326 nan 8.230 nan 0.000 0.435 305 K N -0.764 119.510 120.400 -0.211 0.000 2.103 305 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 305 K C 1.995 178.680 176.600 0.142 0.000 1.048 305 K CA 1.182 57.190 56.287 -0.465 0.000 0.930 305 K CB -0.661 31.114 32.500 -1.208 0.000 0.716 305 K HN 0.550 nan 8.250 nan 0.000 0.444 306 G N 1.088 110.074 108.800 0.310 0.000 2.418 306 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 306 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 306 G C 1.610 176.644 174.900 0.223 0.000 1.158 306 G CA 0.942 46.241 45.100 0.332 0.000 0.771 306 G HN 0.357 nan 8.290 nan 0.000 0.545 307 A N 0.753 123.662 122.820 0.148 0.000 1.902 307 A HA 0.040 4.359 4.320 -0.000 0.000 0.217 307 A C 2.403 180.077 177.584 0.149 0.000 1.181 307 A CA 1.330 53.437 52.037 0.117 0.000 0.623 307 A CB -0.343 18.697 19.000 0.066 0.000 0.818 307 A HN 0.386 nan 8.150 nan 0.000 0.443 308 I N -0.816 119.869 120.570 0.192 0.000 2.252 308 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 308 I C 2.435 178.723 176.117 0.285 0.000 1.102 308 I CA 1.208 62.660 61.300 0.253 0.000 1.385 308 I CB -0.314 37.897 38.000 0.351 0.000 1.064 308 I HN 0.421 nan 8.210 nan 0.000 0.414 309 L N 0.603 122.048 121.223 0.369 0.000 2.012 309 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 309 L C 2.614 179.618 176.870 0.222 0.000 1.073 309 L CA 1.834 56.879 54.840 0.341 0.000 0.748 309 L CB -0.816 41.551 42.059 0.513 0.000 0.891 309 L HN 0.409 nan 8.230 nan 0.000 0.431 310 C N -1.181 118.241 119.300 0.203 0.000 2.413 310 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 310 C C 3.230 178.288 174.990 0.113 0.000 1.236 310 C CA 1.468 60.579 59.018 0.156 0.000 1.735 310 C CB -1.122 26.706 27.740 0.147 0.000 2.031 310 C HN 0.807 nan 8.230 nan 0.000 0.474 311 S N 0.037 115.803 115.700 0.110 0.000 2.359 311 S HA -0.253 4.216 4.470 -0.000 0.000 0.223 311 S C 2.189 176.844 174.600 0.091 0.000 1.039 311 S CA 2.255 60.508 58.200 0.090 0.000 1.042 311 S CB -0.556 62.714 63.200 0.117 0.000 0.915 311 S HN 0.682 nan 8.310 nan 0.000 0.439 312 R N 0.975 121.526 120.500 0.085 0.000 2.073 312 R HA 0.256 4.596 4.340 -0.000 0.000 0.229 312 R C 1.262 177.559 176.300 -0.006 0.000 1.120 312 R CA 0.853 56.936 56.100 -0.028 0.000 0.967 312 R CB -0.937 29.232 30.300 -0.218 0.000 0.862 312 R HN 0.610 nan 8.270 nan 0.000 0.436 316 L N 1.575 122.801 121.223 0.006 0.000 2.083 316 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 316 L C 2.603 179.458 176.870 -0.024 0.000 1.083 316 L CA 1.578 56.407 54.840 -0.019 0.000 0.752 316 L CB -0.365 41.678 42.059 -0.027 0.000 0.899 316 L HN 0.273 nan 8.230 nan 0.000 0.433 317 A N -0.561 122.266 122.820 0.011 0.000 2.067 317 A HA 0.069 4.388 4.320 -0.000 0.000 0.219 317 A C 1.810 179.231 177.584 -0.272 0.000 1.158 317 A CA 1.431 53.451 52.037 -0.028 0.000 0.661 317 A CB -0.426 18.679 19.000 0.174 0.000 0.801 317 A HN 0.569 nan 8.150 nan 0.000 0.452 318 G N -3.239 105.387 108.800 -0.290 0.000 2.183 318 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.168 318 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.168 318 G C -0.137 174.478 174.900 -0.475 0.000 1.008 318 G CA -0.203 44.666 45.100 -0.386 0.000 0.677 318 G HN 0.271 nan 8.290 nan 0.000 0.498 319 F N 1.607 121.527 119.950 -0.051 0.000 2.397 319 F HA 0.610 5.137 4.527 0.000 0.000 0.331 319 F C 0.895 176.649 175.800 -0.077 0.000 1.090 319 F CA -0.962 56.973 58.000 -0.110 0.000 1.065 319 F CB 0.917 39.765 39.000 -0.254 0.000 1.184 319 F HN -0.008 nan 8.300 nan 0.000 0.499 320 E N 1.349 121.629 120.200 0.133 0.000 2.373 320 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 320 E C -0.508 176.235 176.600 0.238 0.000 1.032 320 E CA -0.377 56.126 56.400 0.172 0.000 0.889 320 E CB 1.313 31.122 29.700 0.182 0.000 0.984 320 E HN 0.482 nan 8.360 nan 0.000 0.425 324 K N -0.087 120.263 120.400 -0.082 0.000 2.107 324 K HA 0.182 4.501 4.320 -0.000 0.000 0.251 324 K C 1.217 177.819 176.600 0.005 0.000 1.012 324 K CA -0.142 56.141 56.287 -0.008 0.000 0.920 324 K CB 0.077 32.560 32.500 -0.028 0.000 1.033 324 K HN 0.719 nan 8.250 nan 0.000 0.478 325 Y N 0.363 120.655 120.300 -0.014 0.000 2.403 325 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 325 Y C 0.822 176.725 175.900 0.005 0.000 1.143 325 Y CA 1.435 59.540 58.100 0.008 0.000 1.257 325 Y CB -0.266 38.199 38.460 0.009 0.000 0.984 325 Y HN 0.555 nan 8.280 nan 0.000 0.550 326 D N -0.350 119.596 120.400 -0.756 0.000 2.424 326 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 326 D C -0.396 175.725 176.300 -0.299 0.000 1.150 326 D CA -0.271 53.356 54.000 -0.622 0.000 0.831 326 D CB -0.457 39.790 40.800 -0.922 0.000 0.981 326 D HN 0.554 nan 8.370 nan 0.000 0.500 327 E N 0.652 120.730 120.200 -0.202 0.000 2.283 327 E HA 0.218 4.568 4.350 -0.000 0.000 0.271 327 E C -0.274 176.270 176.600 -0.092 0.000 1.031 327 E CA -0.867 55.453 56.400 -0.133 0.000 0.868 327 E CB 1.871 31.502 29.700 -0.116 0.000 1.094 327 E HN -0.017 nan 8.360 nan 0.000 0.401 328 K N 2.117 122.471 120.400 -0.077 0.000 2.379 328 K HA 0.106 4.426 4.320 -0.000 0.000 0.284 328 K C -0.466 176.104 176.600 -0.050 0.000 1.044 328 K CA 0.028 56.282 56.287 -0.056 0.000 0.974 328 K CB 0.533 33.002 32.500 -0.052 0.000 0.962 328 K HN 0.328 nan 8.250 nan 0.000 0.474 329 R N 2.094 122.572 120.500 -0.036 0.000 2.532 329 R HA 0.178 4.518 4.340 -0.000 0.000 0.295 329 R C 0.089 176.377 176.300 -0.021 0.000 0.968 329 R CA -0.500 55.582 56.100 -0.030 0.000 0.916 329 R CB 1.728 32.017 30.300 -0.019 0.000 1.124 329 R HN 0.509 nan 8.270 nan 0.000 0.463 330 S N 0.647 116.335 115.700 -0.019 0.000 2.629 330 S HA 0.074 4.544 4.470 -0.000 0.000 0.236 330 S C -0.903 173.702 174.600 0.009 0.000 1.010 330 S CA -0.196 57.999 58.200 -0.010 0.000 0.981 330 S CB -0.005 63.183 63.200 -0.021 0.000 0.919 330 S HN 0.750 nan 8.310 nan 0.000 0.514 331 D N -0.412 119.995 120.400 0.012 0.000 2.665 331 D HA 0.155 4.794 4.640 -0.000 0.000 0.287 331 D C 0.354 176.664 176.300 0.017 0.000 1.266 331 D CA -0.732 53.292 54.000 0.039 0.000 0.830 331 D CB -0.073 40.751 40.800 0.040 0.000 1.356 331 D HN 0.116 nan 8.370 nan 0.000 0.437 332 I N -1.707 118.875 120.570 0.019 0.000 3.812 332 I HA 0.383 4.553 4.170 -0.000 0.000 0.320 332 I C -0.141 175.940 176.117 -0.059 0.000 1.276 332 I CA -0.364 60.939 61.300 0.005 0.000 1.164 332 I CB -0.251 37.794 38.000 0.074 0.000 1.009 332 I HN 0.146 nan 8.210 nan 0.000 0.431 333 I N 2.029 122.524 120.570 -0.125 0.000 2.428 333 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 333 I C -0.117 175.986 176.117 -0.024 0.000 1.019 333 I CA -0.227 61.006 61.300 -0.112 0.000 1.351 333 I CB 1.246 39.145 38.000 -0.169 0.000 1.412 333 I HN 0.191 nan 8.210 nan 0.000 0.513 334 Q N 5.230 125.038 119.800 0.014 0.000 2.330 334 Q HA 0.397 4.737 4.340 -0.000 0.000 0.269 334 Q C -0.940 175.046 176.000 -0.025 0.000 1.022 334 Q CA -0.631 55.170 55.803 -0.003 0.000 0.796 334 Q CB 1.782 30.534 28.738 0.023 0.000 1.271 334 Q HN 0.711 nan 8.270 nan 0.000 0.450 335 S N 3.086 118.724 115.700 -0.103 0.000 2.549 335 S HA 0.859 5.329 4.470 -0.000 0.000 0.297 335 S C -0.505 174.009 174.600 -0.143 0.000 1.115 335 S CA -0.679 57.401 58.200 -0.200 0.000 1.059 335 S CB 0.927 63.989 63.200 -0.231 0.000 1.046 335 S HN 0.494 nan 8.310 nan 0.000 0.506 336 I N 1.621 122.053 120.570 -0.229 0.000 2.478 336 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 336 I C -0.274 175.570 176.117 -0.455 0.000 1.042 336 I CA -0.429 60.639 61.300 -0.387 0.000 1.067 336 I CB 2.082 39.554 38.000 -0.880 0.000 1.233 336 I HN 0.735 nan 8.210 nan 0.000 0.431 337 K N 5.071 125.301 120.400 -0.284 0.000 2.267 337 K HA 0.350 4.670 4.320 -0.000 0.000 0.282 337 K C -0.096 176.318 176.600 -0.311 0.000 1.078 337 K CA -0.106 55.973 56.287 -0.347 0.000 0.903 337 K CB 0.436 32.603 32.500 -0.555 0.000 1.111 337 K HN 0.449 nan 8.250 nan 0.000 0.475 338 F N 1.968 121.873 119.950 -0.075 0.000 2.387 338 F HA 0.039 4.566 4.527 -0.000 0.000 0.294 338 F C 0.808 176.665 175.800 0.095 0.000 1.093 338 F CA 0.056 58.051 58.000 -0.008 0.000 1.420 338 F CB 0.012 38.940 39.000 -0.119 0.000 1.086 338 F HN 0.654 nan 8.300 nan 0.000 0.531 339 N N 1.677 120.529 118.700 0.254 0.000 2.727 339 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 339 N C -1.033 174.628 175.510 0.252 0.000 1.048 339 N CA 1.363 54.548 53.050 0.226 0.000 0.714 339 N CB -1.133 37.412 38.487 0.097 0.000 0.959 339 N HN 0.394 nan 8.380 nan 0.000 0.544 340 D N -0.786 119.764 120.400 0.249 0.000 2.301 340 D HA 0.068 4.708 4.640 -0.000 0.000 0.187 340 D C 0.579 176.679 176.300 -0.333 0.000 1.264 340 D CA -0.426 53.568 54.000 -0.010 0.000 0.849 340 D CB 0.538 41.376 40.800 0.065 0.000 1.828 340 D HN 0.048 nan 8.370 nan 0.000 0.526 341 K N 2.045 121.956 120.400 -0.816 0.000 2.147 341 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 341 K C 0.760 177.097 176.600 -0.437 0.000 1.049 341 K CA 1.275 56.976 56.287 -0.977 0.000 0.936 341 K CB 0.331 32.225 32.500 -1.009 0.000 0.722 341 K HN 0.287 nan 8.250 nan 0.000 0.446 342 D N 0.652 120.872 120.400 -0.300 0.000 2.084 342 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 342 D C 1.714 177.878 176.300 -0.226 0.000 0.985 342 D CA 1.235 55.115 54.000 -0.201 0.000 0.826 342 D CB -0.007 40.717 40.800 -0.127 0.000 0.978 342 D HN 0.170 nan 8.370 nan 0.000 0.456 343 K N 0.095 120.349 120.400 -0.244 0.000 2.103 343 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 343 K C 2.038 178.188 176.600 -0.750 0.000 1.048 343 K CA 0.477 56.542 56.287 -0.371 0.000 0.930 343 K CB -0.229 32.130 32.500 -0.235 0.000 0.716 343 K HN 0.047 nan 8.250 nan 0.000 0.444 344 L N 1.511 122.295 121.223 -0.731 0.000 1.955 344 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 344 L C 1.983 178.662 176.870 -0.318 0.000 1.072 344 L CA 1.730 56.167 54.840 -0.672 0.000 0.755 344 L CB -0.412 41.506 42.059 -0.236 0.000 0.888 344 L HN 0.098 nan 8.230 nan 0.000 0.432 345 I N -0.240 120.204 120.570 -0.209 0.000 2.286 345 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 345 I C 2.528 178.584 176.117 -0.102 0.000 1.115 345 I CA 1.098 62.333 61.300 -0.110 0.000 1.392 345 I CB -1.432 36.514 38.000 -0.090 0.000 1.065 345 I HN 0.399 nan 8.210 nan 0.000 0.418 346 E N 0.375 120.495 120.200 -0.134 0.000 2.118 346 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 346 E C 2.109 178.658 176.600 -0.084 0.000 0.992 346 E CA 1.156 57.495 56.400 -0.101 0.000 0.804 346 E CB -0.507 29.133 29.700 -0.099 0.000 0.741 346 E HN 0.471 nan 8.360 nan 0.000 0.458 347 F N 0.925 120.701 119.950 -0.291 0.000 2.102 347 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 347 F C 2.423 178.157 175.800 -0.111 0.000 1.105 347 F CA 1.265 59.129 58.000 -0.227 0.000 1.239 347 F CB -0.401 38.379 39.000 -0.367 0.000 0.991 347 F HN -0.010 nan 8.300 nan 0.000 0.474 348 C N 0.930 120.210 119.300 -0.034 0.000 2.422 348 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 348 C C 2.678 177.591 174.990 -0.128 0.000 1.305 348 C CA 1.126 60.103 59.018 -0.069 0.000 1.757 348 C CB -1.139 26.625 27.740 0.039 0.000 1.962 348 C HN 0.448 nan 8.230 nan 0.000 0.499 349 K N 0.522 120.858 120.400 -0.107 0.000 2.097 349 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 349 K C 2.265 178.793 176.600 -0.121 0.000 1.050 349 K CA 1.495 57.727 56.287 -0.092 0.000 0.938 349 K CB -0.473 31.988 32.500 -0.065 0.000 0.718 349 K HN 0.582 nan 8.250 nan 0.000 0.442 350 G N 1.896 110.591 108.800 -0.175 0.000 2.440 350 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 350 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 350 G C 1.421 176.183 174.900 -0.231 0.000 1.154 350 G CA 0.603 45.587 45.100 -0.193 0.000 0.767 350 G HN 0.064 nan 8.290 nan 0.000 0.552 351 I N 0.823 121.189 120.570 -0.340 0.000 2.226 351 I HA -0.167 4.002 4.170 -0.000 0.000 0.245 351 I C 2.693 178.722 176.117 -0.145 0.000 1.100 351 I CA 1.386 62.519 61.300 -0.279 0.000 1.374 351 I CB -1.108 36.710 38.000 -0.303 0.000 1.057 351 I HN 0.244 nan 8.210 nan 0.000 0.413 352 Q N 1.203 120.933 119.800 -0.118 0.000 2.084 352 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 352 Q C 2.228 178.188 176.000 -0.067 0.000 0.978 352 Q CA 2.816 58.568 55.803 -0.086 0.000 0.844 352 Q CB -0.444 28.241 28.738 -0.088 0.000 0.898 352 Q HN 0.627 nan 8.270 nan 0.000 0.426 353 T N -3.596 110.926 114.554 -0.053 0.000 3.007 353 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 353 T C 1.557 176.281 174.700 0.040 0.000 1.107 353 T CA 0.940 63.041 62.100 0.003 0.000 1.118 353 T CB -0.419 68.462 68.868 0.021 0.000 0.889 353 T HN 0.330 nan 8.240 nan 0.000 0.506 354 G N 0.506 109.300 108.800 -0.010 0.000 2.985 354 G HA2 0.329 4.288 3.960 -0.000 0.000 0.209 354 G HA3 0.329 4.288 3.960 -0.000 0.000 0.209 354 G C 0.294 175.265 174.900 0.120 0.000 1.165 354 G CA -0.414 44.684 45.100 -0.003 0.000 0.776 354 G HN 0.518 nan 8.290 nan 0.000 0.541 355 S N 0.672 116.424 115.700 0.086 0.000 2.654 355 S HA 0.402 4.872 4.470 -0.000 0.000 0.283 355 S C -1.228 173.366 174.600 -0.010 0.000 1.180 355 S CA -1.016 57.249 58.200 0.108 0.000 1.021 355 S CB 2.374 65.585 63.200 0.018 0.000 1.018 355 S HN 0.033 nan 8.310 nan 0.000 0.532 356 P HA 0.110 nan 4.420 nan 0.000 0.220 356 P C -0.143 177.031 177.300 -0.209 0.000 1.152 356 P CA 0.824 63.821 63.100 -0.171 0.000 0.812 356 P CB 0.084 31.639 31.700 -0.241 0.000 0.792 357 I N 1.017 121.399 120.570 -0.313 0.000 2.412 357 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 357 I C 0.479 176.452 176.117 -0.239 0.000 0.987 357 I CA -0.668 60.456 61.300 -0.294 0.000 1.180 357 I CB 0.416 38.154 38.000 -0.437 0.000 1.340 357 I HN -0.031 nan 8.210 nan 0.000 0.455 358 D N 3.135 123.377 120.400 -0.264 0.000 2.751 358 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 358 D C 1.476 177.437 176.300 -0.566 0.000 1.149 358 D CA 1.191 54.835 54.000 -0.593 0.000 0.682 358 D CB -0.629 39.901 40.800 -0.449 0.000 1.068 358 D HN 0.769 nan 8.370 nan 0.000 0.429 359 S N -0.649 114.883 115.700 -0.279 0.000 2.442 359 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 359 S C 1.655 176.206 174.600 -0.082 0.000 1.007 359 S CA 1.003 59.138 58.200 -0.108 0.000 0.965 359 S CB -0.626 62.602 63.200 0.047 0.000 0.773 359 S HN 0.503 nan 8.310 nan 0.000 0.504 360 F N 0.771 120.705 119.950 -0.026 0.000 2.754 360 F HA 0.542 5.069 4.527 -0.000 0.000 0.297 360 F C 0.354 176.136 175.800 -0.030 0.000 1.122 360 F CA -0.961 57.024 58.000 -0.025 0.000 1.400 360 F CB -0.588 38.396 39.000 -0.026 0.000 1.117 360 F HN -0.103 nan 8.300 nan 0.000 0.587 361 V N 1.851 121.445 119.914 -0.533 0.000 2.521 361 V HA 0.080 4.200 4.120 -0.000 0.000 0.286 361 V C 0.598 176.605 176.094 -0.144 0.000 1.034 361 V CA -0.278 61.840 62.300 -0.303 0.000 1.045 361 V CB 0.858 32.441 31.823 -0.400 0.000 0.974 361 V HN 0.395 nan 8.190 nan 0.000 0.480 362 S N 5.500 121.161 115.700 -0.064 0.000 2.416 362 S HA 0.238 4.708 4.470 -0.000 0.000 0.287 362 S C 0.153 174.723 174.600 -0.050 0.000 1.139 362 S CA -0.924 57.249 58.200 -0.044 0.000 1.058 362 S CB -0.251 62.939 63.200 -0.016 0.000 0.967 362 S HN 1.012 nan 8.310 nan 0.000 0.495 363 C N 4.718 123.989 119.300 -0.049 0.000 2.539 363 C HA 0.816 5.275 4.460 -0.000 0.000 0.392 363 C C -0.050 174.943 174.990 0.005 0.000 1.269 363 C CA -0.744 58.257 59.018 -0.027 0.000 2.250 363 C CB -0.075 27.656 27.740 -0.015 0.000 2.584 363 C HN 0.774 nan 8.230 nan 0.000 0.589 364 E N 1.484 121.708 120.200 0.039 0.000 2.429 364 E HA 0.540 4.889 4.350 -0.000 0.000 0.276 364 E C -2.848 173.840 176.600 0.146 0.000 0.953 364 E CA -1.614 54.824 56.400 0.063 0.000 0.787 364 E CB 1.353 31.079 29.700 0.044 0.000 1.307 364 E HN 0.445 nan 8.360 nan 0.000 0.458 365 P HA 0.108 nan 4.420 nan 0.000 0.268 365 P C -0.600 176.859 177.300 0.264 0.000 1.205 365 P CA 0.004 63.191 63.100 0.144 0.000 0.771 365 P CB 0.308 32.049 31.700 0.069 0.000 0.858 366 W N 1.264 122.560 121.300 -0.005 0.000 3.075 366 W HA 0.408 5.068 4.660 -0.000 0.000 0.334 366 W C -1.015 175.515 176.519 0.020 0.000 1.243 366 W CA -0.665 56.684 57.345 0.007 0.000 1.170 366 W CB 0.513 29.977 29.460 0.007 0.000 1.452 366 W HN 0.180 nan 8.180 nan 0.000 0.572 370 G N 0.572 109.317 108.800 -0.092 0.000 2.179 370 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 370 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 370 G C -0.341 174.191 174.900 -0.613 0.000 0.990 370 G CA -0.291 44.600 45.100 -0.347 0.000 0.646 370 G HN 0.464 nan 8.290 nan 0.000 0.517 371 Y N -0.469 119.758 120.300 -0.122 0.000 2.562 371 Y HA 0.658 5.208 4.550 -0.000 0.000 0.343 371 Y C 1.635 177.469 175.900 -0.111 0.000 1.025 371 Y CA -0.027 58.004 58.100 -0.115 0.000 1.082 371 Y CB 1.659 40.069 38.460 -0.085 0.000 1.264 371 Y HN 0.001 nan 8.280 nan 0.000 0.478 372 T N -0.295 114.288 114.554 0.048 0.000 2.739 372 T HA -0.025 4.324 4.350 -0.000 0.000 0.249 372 T C -0.048 174.661 174.700 0.015 0.000 1.050 372 T CA 0.958 63.059 62.100 0.002 0.000 1.165 372 T CB -0.138 68.717 68.868 -0.022 0.000 0.872 372 T HN 0.516 nan 8.240 nan 0.000 0.411 373 D N 1.243 121.656 120.400 0.021 0.000 2.411 373 D HA 0.274 4.914 4.640 -0.000 0.000 0.251 373 D C 0.199 176.479 176.300 -0.033 0.000 1.201 373 D CA -0.221 53.777 54.000 -0.004 0.000 0.996 373 D CB 0.386 41.179 40.800 -0.012 0.000 1.101 373 D HN 0.220 nan 8.370 nan 0.000 0.504 374 Q N 0.077 119.850 119.800 -0.044 0.000 2.286 374 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 374 Q C -0.790 175.142 176.000 -0.112 0.000 0.941 374 Q CA -0.414 55.341 55.803 -0.080 0.000 0.912 374 Q CB 1.460 30.184 28.738 -0.024 0.000 1.192 374 Q HN 0.153 nan 8.270 nan 0.000 0.410 375 V N 3.938 123.730 119.914 -0.204 0.000 2.628 375 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 375 V C -0.015 176.018 176.094 -0.102 0.000 1.045 375 V CA -0.740 61.435 62.300 -0.209 0.000 0.905 375 V CB 1.753 33.363 31.823 -0.355 0.000 0.997 375 V HN 0.728 nan 8.190 nan 0.000 0.436 379 A N 1.697 124.527 122.820 0.016 0.000 3.292 379 A HA 0.598 4.918 4.320 -0.000 0.000 0.231 379 A C 0.593 178.162 177.584 -0.023 0.000 0.952 379 A CA 0.393 52.447 52.037 0.028 0.000 1.044 379 A CB -0.274 18.765 19.000 0.065 0.000 1.236 379 A HN 2.157 nan 8.150 nan 0.000 0.525 380 G N 0.956 109.725 108.800 -0.050 0.000 2.821 380 G HA2 0.544 4.503 3.960 -0.000 0.000 0.289 380 G HA3 0.544 4.503 3.960 -0.000 0.000 0.289 380 G C 0.183 175.007 174.900 -0.127 0.000 0.771 380 G CA 0.774 45.807 45.100 -0.113 0.000 1.908 380 G HN 1.154 nan 8.290 nan 0.000 0.539 381 A N 1.480 124.226 122.820 -0.125 0.000 2.384 381 A HA 0.784 5.104 4.320 -0.000 0.000 0.312 381 A C 0.414 177.900 177.584 -0.164 0.000 1.113 381 A CA -0.783 51.196 52.037 -0.097 0.000 0.779 381 A CB 1.012 20.038 19.000 0.044 0.000 1.307 381 A HN 0.333 nan 8.150 nan 0.000 0.436 382 F N 0.524 120.489 119.950 0.026 0.000 2.186 382 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 382 F C 0.820 176.638 175.800 0.030 0.000 1.090 382 F CA 1.119 59.133 58.000 0.023 0.000 1.307 382 F CB 0.121 39.134 39.000 0.022 0.000 1.019 382 F HN 0.237 nan 8.300 nan 0.000 0.489 383 I N 1.251 121.949 120.570 0.213 0.000 2.355 383 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 383 I C 0.141 176.321 176.117 0.104 0.000 0.999 383 I CA -0.804 60.581 61.300 0.142 0.000 1.163 383 I CB 0.764 38.850 38.000 0.144 0.000 1.316 383 I HN 0.088 nan 8.210 nan 0.000 0.454 384 Q N 4.562 124.407 119.800 0.075 0.000 2.247 384 Q HA 0.184 4.524 4.340 -0.000 0.000 0.288 384 Q C 1.112 177.164 176.000 0.088 0.000 1.079 384 Q CA 1.156 56.995 55.803 0.060 0.000 0.932 384 Q CB 0.441 29.204 28.738 0.042 0.000 1.133 384 Q HN 1.012 nan 8.270 nan 0.000 0.377 385 G N 2.912 111.770 108.800 0.096 0.000 2.179 385 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 385 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 385 G C 0.157 175.138 174.900 0.135 0.000 0.977 385 G CA 0.407 45.584 45.100 0.129 0.000 0.641 385 G HN 0.723 nan 8.290 nan 0.000 0.533 386 S N 0.481 116.258 115.700 0.128 0.000 2.537 386 S HA 0.458 4.928 4.470 -0.000 0.000 0.286 386 S C 1.551 176.249 174.600 0.162 0.000 1.299 386 S CA 0.936 59.220 58.200 0.139 0.000 1.067 386 S CB 0.656 63.944 63.200 0.146 0.000 0.864 386 S HN 1.407 nan 8.310 nan 0.000 0.494 387 S N 4.226 120.038 115.700 0.187 0.000 2.554 387 S HA 0.165 4.635 4.470 -0.000 0.000 0.226 387 S C 1.010 175.776 174.600 0.277 0.000 0.980 387 S CA -0.404 57.950 58.200 0.256 0.000 0.939 387 S CB -0.028 63.400 63.200 0.380 0.000 0.832 387 S HN 0.690 nan 8.310 nan 0.000 0.486 388 I N 2.133 122.835 120.570 0.219 0.000 3.226 388 I HA 0.255 4.425 4.170 -0.000 0.000 0.277 388 I C 0.390 176.615 176.117 0.180 0.000 1.243 388 I CA -0.055 61.365 61.300 0.201 0.000 1.459 388 I CB -0.106 37.999 38.000 0.175 0.000 1.093 388 I HN 0.235 nan 8.210 nan 0.000 0.453 389 E N 0.516 120.826 120.200 0.184 0.000 2.319 389 E HA 0.201 4.551 4.350 -0.000 0.000 0.268 389 E C -0.568 176.131 176.600 0.166 0.000 1.050 389 E CA -1.125 55.392 56.400 0.196 0.000 0.878 389 E CB 1.309 31.135 29.700 0.209 0.000 1.066 389 E HN 0.013 nan 8.360 nan 0.000 0.406 390 L N 2.800 124.119 121.223 0.159 0.000 2.640 390 L HA -0.054 4.285 4.340 -0.000 0.000 0.280 390 L C -0.501 176.409 176.870 0.068 0.000 1.229 390 L CA 1.046 55.921 54.840 0.057 0.000 0.919 390 L CB -0.328 41.658 42.059 -0.121 0.000 1.168 390 L HN 0.615 nan 8.230 nan 0.000 0.496 391 S N 3.222 118.962 115.700 0.067 0.000 2.588 391 S HA 0.969 5.438 4.470 -0.000 0.000 0.269 391 S C -1.004 173.657 174.600 0.102 0.000 1.157 391 S CA -0.446 57.804 58.200 0.083 0.000 0.824 391 S CB 1.425 64.699 63.200 0.124 0.000 1.126 391 S HN 1.228 nan 8.310 nan 0.000 0.464 392 A N 0.833 123.725 122.820 0.119 0.000 2.520 392 A HA 0.847 5.167 4.320 -0.000 0.000 0.298 392 A C -1.891 175.810 177.584 0.194 0.000 1.051 392 A CA -0.683 51.462 52.037 0.180 0.000 0.690 392 A CB 1.277 20.383 19.000 0.177 0.000 1.281 392 A HN 1.122 nan 8.150 nan 0.000 0.402 393 D N -0.322 120.236 120.400 0.263 0.000 2.661 393 D HA 0.737 5.377 4.640 -0.000 0.000 0.228 393 D C -0.675 175.774 176.300 0.247 0.000 1.183 393 D CA -0.232 53.906 54.000 0.230 0.000 0.844 393 D CB 2.034 42.974 40.800 0.234 0.000 1.555 393 D HN 1.140 nan 8.370 nan 0.000 0.453 394 A N 1.541 124.397 122.820 0.061 0.000 2.550 394 A HA 0.577 4.897 4.320 -0.000 0.000 0.282 394 A C -2.969 174.537 177.584 -0.130 0.000 1.071 394 A CA -1.332 50.717 52.037 0.019 0.000 0.838 394 A CB 0.976 20.050 19.000 0.124 0.000 1.361 394 A HN 0.393 nan 8.150 nan 0.000 0.408 395 P HA 0.079 nan 4.420 nan 0.000 0.262 395 P C -0.085 177.183 177.300 -0.054 0.000 1.182 395 P CA 0.149 63.102 63.100 -0.245 0.000 0.761 395 P CB 0.347 31.864 31.700 -0.306 0.000 0.795 396 I N 5.206 125.773 120.570 -0.006 0.000 2.293 396 I HA 0.187 4.357 4.170 -0.000 0.000 0.299 396 I C 1.187 177.368 176.117 0.107 0.000 1.153 396 I CA 0.446 61.810 61.300 0.108 0.000 1.302 396 I CB -1.613 36.439 38.000 0.086 0.000 1.460 396 I HN 0.505 nan 8.210 nan 0.000 0.552 397 R N 3.248 123.772 120.500 0.040 0.000 2.709 397 R HA 0.450 4.790 4.340 -0.000 0.000 0.270 397 R C -1.112 174.711 176.300 -0.794 0.000 1.038 397 R CA -0.925 55.043 56.100 -0.220 0.000 0.872 397 R CB 1.417 31.636 30.300 -0.134 0.000 1.259 397 R HN 0.223 nan 8.270 nan 0.000 0.473 398 E N 1.522 121.210 120.200 -0.854 0.000 2.398 398 E HA 0.114 4.463 4.350 -0.000 0.000 0.263 398 E C -1.646 174.674 176.600 -0.467 0.000 1.046 398 E CA -1.589 54.275 56.400 -0.894 0.000 0.908 398 E CB 0.791 30.214 29.700 -0.462 0.000 0.963 398 E HN 0.394 nan 8.360 nan 0.000 0.431 399 P HA 0.044 nan 4.420 nan 0.000 0.253 399 P C -1.198 175.975 177.300 -0.213 0.000 1.459 399 P CA -0.264 62.628 63.100 -0.345 0.000 0.908 399 P CB -0.070 31.457 31.700 -0.289 0.000 1.470 400 Y N -1.730 118.544 120.300 -0.044 0.000 2.978 400 Y HA -0.192 4.358 4.550 -0.000 0.000 0.142 400 Y C 0.293 176.201 175.900 0.012 0.000 1.837 400 Y CA -0.354 57.748 58.100 0.003 0.000 0.947 400 Y CB -2.733 35.747 38.460 0.035 0.000 1.519 400 Y HN 0.119 nan 8.280 nan 0.000 0.359 401 I N 1.244 121.841 120.570 0.044 0.000 2.353 401 I HA 0.648 4.818 4.170 -0.000 0.000 0.293 401 I C 0.680 176.736 176.117 -0.101 0.000 0.992 401 I CA -0.576 60.665 61.300 -0.098 0.000 1.268 401 I CB 1.519 39.423 38.000 -0.161 0.000 1.387 401 I HN 0.525 nan 8.210 nan 0.000 0.478 402 A N 6.398 129.133 122.820 -0.141 0.000 2.324 402 A HA 0.726 5.046 4.320 -0.000 0.000 0.330 402 A C -1.405 176.027 177.584 -0.253 0.000 1.165 402 A CA -0.329 51.710 52.037 0.004 0.000 0.813 402 A CB 0.537 19.692 19.000 0.257 0.000 1.197 402 A HN 0.610 nan 8.150 nan 0.000 0.484 403 Y N 2.027 122.435 120.300 0.180 0.000 2.328 403 Y HA 0.490 5.040 4.550 -0.000 0.000 0.333 403 Y C -0.153 175.841 175.900 0.157 0.000 0.958 403 Y CA -0.784 57.414 58.100 0.164 0.000 1.167 403 Y CB 1.726 40.323 38.460 0.228 0.000 1.151 403 Y HN 0.525 nan 8.280 nan 0.000 0.470 404 L N 6.256 127.610 121.223 0.220 0.000 2.329 404 L HA 0.604 4.944 4.340 -0.000 0.000 0.279 404 L C -1.104 175.833 176.870 0.113 0.000 1.014 404 L CA -0.547 54.409 54.840 0.194 0.000 0.814 404 L CB 1.537 43.736 42.059 0.233 0.000 1.257 404 L HN 0.860 nan 8.230 nan 0.000 0.424 405 Q N 3.959 123.814 119.800 0.093 0.000 2.522 405 Q HA 0.673 5.013 4.340 -0.000 0.000 0.285 405 Q C -0.446 175.610 176.000 0.093 0.000 0.982 405 Q CA -0.201 55.635 55.803 0.055 0.000 0.805 405 Q CB 1.927 30.638 28.738 -0.046 0.000 1.457 405 Q HN 0.951 nan 8.270 nan 0.000 0.394 406 G N -0.782 108.079 108.800 0.103 0.000 2.661 406 G HA2 0.418 4.378 3.960 -0.000 0.000 0.685 406 G HA3 0.418 4.378 3.960 -0.000 0.000 0.685 406 G C -0.127 174.829 174.900 0.093 0.000 1.298 406 G CA -0.025 45.149 45.100 0.124 0.000 0.855 406 G HN 2.083 nan 8.290 nan 0.000 0.560 407 G N -1.574 107.298 108.800 0.121 0.000 2.362 407 G HA2 0.418 4.378 3.960 -0.000 0.000 0.189 407 G HA3 0.418 4.378 3.960 -0.000 0.000 0.189 407 G C 0.650 175.646 174.900 0.160 0.000 1.374 407 G CA 0.263 45.437 45.100 0.123 0.000 1.140 407 G HN 1.386 nan 8.290 nan 0.000 0.611 408 L N 0.415 121.765 121.223 0.211 0.000 2.127 408 L HA 0.074 4.413 4.340 -0.000 0.000 0.211 408 L C 1.891 178.850 176.870 0.149 0.000 1.089 408 L CA 1.971 56.910 54.840 0.165 0.000 0.757 408 L CB -0.328 41.822 42.059 0.152 0.000 0.899 408 L HN 0.772 nan 8.230 nan 0.000 0.434 409 T N -5.583 109.071 114.554 0.167 0.000 2.900 409 T HA 0.244 4.594 4.350 -0.000 0.000 0.295 409 T C 0.263 175.058 174.700 0.160 0.000 1.044 409 T CA -0.723 61.471 62.100 0.157 0.000 0.995 409 T CB 1.772 70.723 68.868 0.138 0.000 1.072 409 T HN 0.007 nan 8.240 nan 0.000 0.473 410 F N 1.762 121.721 119.950 0.016 0.000 2.171 410 F HA -0.013 4.514 4.527 -0.001 0.000 0.300 410 F C 1.714 177.532 175.800 0.030 0.000 1.090 410 F CA 1.577 59.576 58.000 -0.001 0.000 1.293 410 F CB -0.424 38.553 39.000 -0.040 0.000 1.013 410 F HN 0.655 nan 8.300 nan 0.000 0.486 411 D N -0.805 119.534 120.400 -0.103 0.000 2.123 411 D HA -0.263 4.377 4.640 -0.000 0.000 0.196 411 D C 2.244 178.445 176.300 -0.165 0.000 0.992 411 D CA 1.764 55.653 54.000 -0.185 0.000 0.833 411 D CB -0.753 40.029 40.800 -0.030 0.000 0.954 411 D HN 0.538 nan 8.370 nan 0.000 0.455 412 H N 0.558 119.542 119.070 -0.144 0.000 2.326 412 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 412 H C 1.964 177.197 175.328 -0.158 0.000 1.081 412 H CA 1.393 57.363 56.048 -0.130 0.000 1.334 412 H CB 0.254 29.988 29.762 -0.046 0.000 1.385 412 H HN 0.053 nan 8.280 nan 0.000 0.504 413 A N 1.741 124.372 122.820 -0.316 0.000 1.908 413 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 413 A C 2.431 179.813 177.584 -0.337 0.000 1.181 413 A CA 1.842 53.680 52.037 -0.331 0.000 0.627 413 A CB -0.664 18.260 19.000 -0.127 0.000 0.818 413 A HN 0.514 nan 8.150 nan 0.000 0.445 414 K N -0.218 119.912 120.400 -0.451 0.000 2.009 414 K HA -0.171 4.148 4.320 -0.000 0.000 0.210 414 K C 1.890 178.272 176.600 -0.364 0.000 1.049 414 K CA 1.984 58.003 56.287 -0.446 0.000 0.929 414 K CB -0.391 31.718 32.500 -0.652 0.000 0.714 414 K HN 0.487 nan 8.250 nan 0.000 0.440 415 I N 0.838 121.193 120.570 -0.359 0.000 2.163 415 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 415 I C 2.544 178.477 176.117 -0.308 0.000 1.085 415 I CA 1.493 62.588 61.300 -0.341 0.000 1.347 415 I CB -0.616 37.200 38.000 -0.305 0.000 1.044 415 I HN 0.424 nan 8.210 nan 0.000 0.408 416 G N 0.969 109.579 108.800 -0.317 0.000 2.418 416 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 416 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 416 G C 1.705 176.467 174.900 -0.230 0.000 1.158 416 G CA 0.680 45.609 45.100 -0.285 0.000 0.771 416 G HN 0.328 nan 8.290 nan 0.000 0.545 417 I N 0.363 120.823 120.570 -0.182 0.000 2.226 417 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 417 I C 2.693 178.790 176.117 -0.034 0.000 1.100 417 I CA 0.621 61.886 61.300 -0.059 0.000 1.374 417 I CB -0.164 37.847 38.000 0.018 0.000 1.057 417 I HN 0.129 nan 8.210 nan 0.000 0.413 418 L N 0.246 121.408 121.223 -0.102 0.000 2.046 418 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 418 L C 2.546 179.380 176.870 -0.059 0.000 1.077 418 L CA 1.529 56.320 54.840 -0.082 0.000 0.747 418 L CB -0.536 41.414 42.059 -0.181 0.000 0.896 418 L HN 0.224 nan 8.230 nan 0.000 0.432 419 I N 0.068 120.571 120.570 -0.111 0.000 2.127 419 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 419 I C 2.846 178.929 176.117 -0.057 0.000 1.075 419 I CA 1.375 62.632 61.300 -0.071 0.000 1.334 419 I CB -0.463 37.479 38.000 -0.097 0.000 1.040 419 I HN 0.208 nan 8.210 nan 0.000 0.405 420 A N 0.534 123.276 122.820 -0.131 0.000 1.877 420 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 420 A C 2.244 179.855 177.584 0.044 0.000 1.186 420 A CA 1.572 53.491 52.037 -0.198 0.000 0.620 420 A CB -0.898 17.702 19.000 -0.668 0.000 0.822 420 A HN 0.382 nan 8.150 nan 0.000 0.443 421 L N 0.107 121.423 121.223 0.154 0.000 2.083 421 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 421 L C 2.415 179.385 176.870 0.167 0.000 1.083 421 L CA 2.433 57.420 54.840 0.246 0.000 0.752 421 L CB -0.598 41.609 42.059 0.247 0.000 0.899 421 L HN 0.285 nan 8.230 nan 0.000 0.433 422 S N -0.584 115.176 115.700 0.101 0.000 2.419 422 S HA -0.139 4.330 4.470 -0.000 0.000 0.233 422 S C 1.939 176.585 174.600 0.077 0.000 1.016 422 S CA 1.006 59.256 58.200 0.084 0.000 0.974 422 S CB -0.320 62.918 63.200 0.063 0.000 0.786 422 S HN 0.482 nan 8.310 nan 0.000 0.492 423 R N 0.973 121.513 120.500 0.066 0.000 2.148 423 R HA 0.051 4.391 4.340 -0.000 0.000 0.227 423 R C 2.152 178.492 176.300 0.066 0.000 1.103 423 R CA 1.321 57.450 56.100 0.048 0.000 0.983 423 R CB -0.320 29.990 30.300 0.016 0.000 0.874 423 R HN 0.600 nan 8.270 nan 0.000 0.451 424 I N -3.890 116.747 120.570 0.113 0.000 4.181 424 I HA 0.217 4.387 4.170 -0.000 0.000 0.331 424 I C -0.183 176.043 176.117 0.181 0.000 1.312 424 I CA -0.071 61.314 61.300 0.142 0.000 1.146 424 I CB 0.953 39.050 38.000 0.162 0.000 1.074 424 I HN -0.278 nan 8.210 nan 0.000 0.402 425 V N 2.625 122.642 119.914 0.172 0.000 2.531 425 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 425 V C -0.419 175.735 176.094 0.101 0.000 1.034 425 V CA -0.477 61.912 62.300 0.147 0.000 0.865 425 V CB 1.910 33.841 31.823 0.181 0.000 0.995 425 V HN 0.248 nan 8.190 nan 0.000 0.424 426 K N 0.000 120.445 120.400 0.074 0.000 2.780 426 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 426 K CA 0.000 56.322 56.287 0.057 0.000 0.838 426 K CB 0.000 32.530 32.500 0.050 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543