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_A 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 FVSCEPWDXX XXTDQVIXAA 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 0.000 174.954 174.900 0.090 0.000 0.946 0 G CA 0.000 45.145 45.100 0.076 0.000 0.502 3 E N 0.788 121.023 120.200 0.058 0.000 2.106 3 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 3 E C 1.742 178.382 176.600 0.066 0.000 0.984 3 E CA 2.087 58.520 56.400 0.056 0.000 0.806 3 E CB 0.199 29.925 29.700 0.044 0.000 0.750 3 E HN 0.646 nan 8.360 nan 0.000 0.458 4 S N -1.167 114.575 115.700 0.071 0.000 2.368 4 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 4 S C 2.132 176.823 174.600 0.152 0.000 1.030 4 S CA 1.623 59.877 58.200 0.090 0.000 0.999 4 S CB -0.979 62.272 63.200 0.085 0.000 0.844 4 S HN 0.260 nan 8.310 nan 0.000 0.459 5 T N 2.507 117.143 114.554 0.137 0.000 2.708 5 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 5 T C 1.799 176.573 174.700 0.123 0.000 1.037 5 T CA 1.564 63.745 62.100 0.136 0.000 1.146 5 T CB -0.301 68.600 68.868 0.056 0.000 0.865 5 T HN 0.519 nan 8.240 nan 0.000 0.435 6 K N 0.820 121.273 120.400 0.088 0.000 2.032 6 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 6 K C 2.669 179.333 176.600 0.106 0.000 1.048 6 K CA 1.102 57.433 56.287 0.074 0.000 0.927 6 K CB -0.121 32.415 32.500 0.061 0.000 0.712 6 K HN 0.252 nan 8.250 nan 0.000 0.441 7 Q N -0.020 119.848 119.800 0.113 0.000 2.124 7 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 7 Q C 2.060 178.167 176.000 0.179 0.000 0.977 7 Q CA 1.178 57.045 55.803 0.106 0.000 0.850 7 Q CB -0.322 28.453 28.738 0.060 0.000 0.901 7 Q HN 0.259 nan 8.270 nan 0.000 0.429 8 F N 1.324 121.306 119.950 0.053 0.000 2.102 8 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 8 F C 2.085 177.977 175.800 0.154 0.000 1.105 8 F CA 0.840 58.894 58.000 0.090 0.000 1.239 8 F CB -0.497 38.550 39.000 0.079 0.000 0.991 8 F HN -0.021 nan 8.300 nan 0.000 0.474 9 L N 0.213 121.624 121.223 0.312 0.000 2.191 9 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 9 L C 2.716 179.724 176.870 0.228 0.000 1.103 9 L CA 1.518 56.474 54.840 0.193 0.000 0.769 9 L CB -1.237 40.827 42.059 0.008 0.000 0.908 9 L HN 0.144 nan 8.230 nan 0.000 0.438 10 K N 0.394 120.902 120.400 0.180 0.000 2.152 10 K HA -0.198 4.121 4.320 -0.000 0.000 0.206 10 K C 2.183 178.860 176.600 0.128 0.000 1.048 10 K CA 1.816 58.179 56.287 0.126 0.000 0.933 10 K CB -0.921 31.632 32.500 0.088 0.000 0.721 10 K HN 0.243 nan 8.250 nan 0.000 0.447 11 K N -0.674 119.826 120.400 0.166 0.000 2.362 11 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 11 K C 1.422 177.998 176.600 -0.040 0.000 1.046 11 K CA 1.057 57.379 56.287 0.059 0.000 0.952 11 K CB -0.502 32.028 32.500 0.051 0.000 0.753 11 K HN 0.792 nan 8.250 nan 0.000 0.466 12 Y N 0.690 121.025 120.300 0.059 0.000 2.532 12 Y HA 0.227 4.777 4.550 -0.000 0.000 0.283 12 Y C 0.480 176.386 175.900 0.009 0.000 1.181 12 Y CA -0.737 57.377 58.100 0.023 0.000 1.256 12 Y CB -0.997 37.459 38.460 -0.007 0.000 1.112 12 Y HN 0.288 nan 8.280 nan 0.000 0.521 13 N N -0.277 118.496 118.700 0.122 0.000 2.741 13 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 13 N C -0.776 174.781 175.510 0.078 0.000 1.115 13 N CA 0.301 53.399 53.050 0.079 0.000 0.724 13 N CB -1.419 37.102 38.487 0.056 0.000 1.090 13 N HN 0.296 nan 8.380 nan 0.000 0.558 14 I N 1.481 122.105 120.570 0.090 0.000 2.471 14 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 14 I C 0.725 176.873 176.117 0.051 0.000 1.079 14 I CA -0.375 60.958 61.300 0.055 0.000 1.398 14 I CB 0.383 38.396 38.000 0.022 0.000 1.403 14 I HN 0.238 nan 8.210 nan 0.000 0.530 15 N N 3.791 122.519 118.700 0.048 0.000 2.485 15 N HA 0.217 4.957 4.740 -0.000 0.000 0.280 15 N C 0.167 175.705 175.510 0.047 0.000 1.205 15 N CA -0.711 52.367 53.050 0.047 0.000 0.959 15 N CB 0.785 39.301 38.487 0.048 0.000 1.206 15 N HN 0.324 nan 8.380 nan 0.000 0.545 16 D N -0.386 120.041 120.400 0.045 0.000 2.219 16 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 16 D C 1.429 177.760 176.300 0.052 0.000 0.970 16 D CA 1.002 55.030 54.000 0.047 0.000 0.851 16 D CB -0.002 40.822 40.800 0.040 0.000 0.943 16 D HN 0.425 nan 8.370 nan 0.000 0.488 17 R N 0.358 120.889 120.500 0.051 0.000 2.073 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 17 R C 2.443 178.785 176.300 0.069 0.000 1.134 17 R CA 0.368 56.500 56.100 0.053 0.000 0.952 17 R CB -1.028 29.302 30.300 0.050 0.000 0.850 17 R HN 0.072 nan 8.270 nan 0.000 0.433 18 V N 0.912 120.872 119.914 0.076 0.000 2.407 18 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 18 V C 2.203 178.362 176.094 0.108 0.000 1.055 18 V CA 1.563 63.917 62.300 0.091 0.000 1.049 18 V CB -0.453 31.417 31.823 0.079 0.000 0.662 18 V HN 0.243 nan 8.190 nan 0.000 0.455 19 L N 0.192 121.470 121.223 0.091 0.000 2.083 19 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 19 L C 2.975 179.942 176.870 0.163 0.000 1.083 19 L CA 2.016 56.934 54.840 0.129 0.000 0.752 19 L CB -0.934 41.176 42.059 0.086 0.000 0.899 19 L HN 0.448 nan 8.230 nan 0.000 0.433 20 K N 0.648 121.108 120.400 0.101 0.000 2.057 20 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 20 K C 1.866 178.503 176.600 0.062 0.000 1.050 20 K CA 1.348 57.677 56.287 0.070 0.000 0.935 20 K CB -1.039 31.487 32.500 0.044 0.000 0.715 20 K HN 0.278 nan 8.250 nan 0.000 0.439 21 L N -1.032 120.238 121.223 0.079 0.000 2.046 21 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 21 L C 2.763 179.679 176.870 0.076 0.000 1.077 21 L CA 1.739 56.618 54.840 0.065 0.000 0.747 21 L CB -0.469 41.642 42.059 0.086 0.000 0.896 21 L HN 0.584 nan 8.230 nan 0.000 0.432 22 Y N 1.362 121.669 120.300 0.012 0.000 2.128 22 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 22 Y C 2.666 178.566 175.900 -0.000 0.000 1.154 22 Y CA 2.054 60.161 58.100 0.011 0.000 1.149 22 Y CB -0.497 37.972 38.460 0.014 0.000 0.976 22 Y HN 0.022 nan 8.280 nan 0.000 0.505 23 E N -0.670 119.451 120.200 -0.131 0.000 2.058 23 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 23 E C 2.194 178.661 176.600 -0.222 0.000 0.997 23 E CA 1.798 58.064 56.400 -0.223 0.000 0.801 23 E CB -1.226 28.454 29.700 -0.034 0.000 0.746 23 E HN 0.726 nan 8.360 nan 0.000 0.450 24 T N 0.800 115.270 114.554 -0.139 0.000 2.708 24 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 24 T C 1.332 175.913 174.700 -0.199 0.000 1.037 24 T CA 0.914 62.932 62.100 -0.136 0.000 1.146 24 T CB -0.434 68.380 68.868 -0.089 0.000 0.865 24 T HN 0.519 nan 8.240 nan 0.000 0.435 28 D N 0.979 121.230 120.400 -0.248 0.000 2.178 28 D HA 0.036 4.675 4.640 -0.000 0.000 0.202 28 D C 1.599 177.753 176.300 -0.243 0.000 0.974 28 D CA 1.302 55.139 54.000 -0.272 0.000 0.841 28 D CB -0.031 40.486 40.800 -0.471 0.000 0.953 28 D HN 0.737 nan 8.370 nan 0.000 0.478 29 I N -2.000 118.366 120.570 -0.339 0.000 3.875 29 I HA 0.114 4.284 4.170 -0.000 0.000 0.329 29 I C 1.214 177.029 176.117 -0.505 0.000 1.295 29 I CA -0.031 61.070 61.300 -0.331 0.000 1.129 29 I CB 0.258 37.980 38.000 -0.464 0.000 1.008 29 I HN -0.295 nan 8.210 nan 0.000 0.413 30 Q N 1.862 121.438 119.800 -0.373 0.000 2.119 30 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 30 Q C 1.627 177.563 176.000 -0.107 0.000 0.972 30 Q CA 1.373 57.000 55.803 -0.294 0.000 0.847 30 Q CB -0.461 28.172 28.738 -0.175 0.000 0.903 30 Q HN 0.621 nan 8.270 nan 0.000 0.433 31 N N 0.742 119.408 118.700 -0.057 0.000 2.244 31 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 31 N C 1.720 177.248 175.510 0.031 0.000 1.016 31 N CA 0.908 53.956 53.050 -0.004 0.000 0.866 31 N CB -0.033 38.454 38.487 -0.001 0.000 0.980 31 N HN 0.230 nan 8.380 nan 0.000 0.430 32 Q N -0.272 119.557 119.800 0.048 0.000 2.119 32 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 32 Q C 1.617 177.753 176.000 0.227 0.000 0.972 32 Q CA 0.773 56.643 55.803 0.111 0.000 0.847 32 Q CB -0.305 28.516 28.738 0.138 0.000 0.903 32 Q HN 0.275 nan 8.270 nan 0.000 0.433 33 F N 0.979 120.895 119.950 -0.056 0.000 2.171 33 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 33 F C 1.775 177.528 175.800 -0.079 0.000 1.090 33 F CA 1.067 59.007 58.000 -0.100 0.000 1.293 33 F CB -0.485 38.426 39.000 -0.147 0.000 1.013 33 F HN 0.073 nan 8.300 nan 0.000 0.486 34 K N 0.106 120.588 120.400 0.137 0.000 2.097 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 34 K C 2.101 178.720 176.600 0.031 0.000 1.049 34 K CA 1.371 57.693 56.287 0.058 0.000 0.933 34 K CB -0.319 32.203 32.500 0.037 0.000 0.717 34 K HN 0.233 nan 8.250 nan 0.000 0.442 35 I N 1.191 121.783 120.570 0.036 0.000 2.179 35 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 35 I C 2.141 178.258 176.117 0.000 0.000 1.088 35 I CA 1.235 62.542 61.300 0.013 0.000 1.357 35 I CB -0.300 37.706 38.000 0.010 0.000 1.051 35 I HN 0.122 nan 8.210 nan 0.000 0.409 36 L N 0.208 121.430 121.223 -0.002 0.000 2.046 36 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 36 L C 2.097 178.935 176.870 -0.053 0.000 1.077 36 L CA 1.249 56.064 54.840 -0.041 0.000 0.747 36 L CB -0.841 41.158 42.059 -0.099 0.000 0.896 36 L HN 0.262 nan 8.230 nan 0.000 0.432 37 D N 0.064 120.435 120.400 -0.049 0.000 2.178 37 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 37 D C 1.765 178.055 176.300 -0.017 0.000 0.980 37 D CA 1.087 55.060 54.000 -0.045 0.000 0.842 37 D CB -0.190 40.592 40.800 -0.030 0.000 0.948 37 D HN 0.329 nan 8.370 nan 0.000 0.472 38 D N -0.019 120.378 120.400 -0.004 0.000 2.149 38 D HA -0.027 4.612 4.640 -0.000 0.000 0.201 38 D C 2.278 178.596 176.300 0.029 0.000 0.972 38 D CA 0.304 54.310 54.000 0.011 0.000 0.835 38 D CB -0.042 40.760 40.800 0.003 0.000 0.966 38 D HN 0.291 nan 8.370 nan 0.000 0.476 39 I N 0.521 121.101 120.570 0.016 0.000 2.286 39 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 39 I C 2.617 178.776 176.117 0.070 0.000 1.104 39 I CA 0.595 61.919 61.300 0.040 0.000 1.397 39 I CB -0.117 37.892 38.000 0.016 0.000 1.072 39 I HN -0.111 nan 8.210 nan 0.000 0.417 40 R N 1.165 121.669 120.500 0.007 0.000 2.081 40 R HA -0.243 4.097 4.340 -0.000 0.000 0.235 40 R C 2.222 178.500 176.300 -0.038 0.000 1.131 40 R CA 1.913 57.990 56.100 -0.038 0.000 0.960 40 R CB -0.193 30.056 30.300 -0.085 0.000 0.856 40 R HN 0.379 nan 8.270 nan 0.000 0.436 41 E N -0.498 119.700 120.200 -0.003 0.000 2.058 41 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 41 E C 1.752 178.356 176.600 0.006 0.000 0.997 41 E CA 1.486 57.881 56.400 -0.008 0.000 0.801 41 E CB -0.255 29.456 29.700 0.018 0.000 0.746 41 E HN 0.374 nan 8.360 nan 0.000 0.450 42 F N 1.968 121.883 119.950 -0.059 0.000 2.075 42 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 42 F C 1.986 177.745 175.800 -0.067 0.000 1.113 42 F CA 1.817 59.787 58.000 -0.048 0.000 1.218 42 F CB -0.289 38.694 39.000 -0.028 0.000 0.984 42 F HN 0.042 nan 8.300 nan 0.000 0.472 43 N N 0.429 119.177 118.700 0.080 0.000 2.149 43 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 43 N C 1.788 177.115 175.510 -0.305 0.000 1.019 43 N CA 1.389 54.394 53.050 -0.075 0.000 0.857 43 N CB -0.690 37.795 38.487 -0.003 0.000 0.997 43 N HN 0.409 nan 8.380 nan 0.000 0.426 44 Q N 0.808 120.430 119.800 -0.297 0.000 2.096 44 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 44 Q C 1.937 177.746 176.000 -0.318 0.000 0.982 44 Q CA 0.986 56.565 55.803 -0.374 0.000 0.850 44 Q CB -0.469 28.082 28.738 -0.311 0.000 0.901 44 Q HN 0.291 nan 8.270 nan 0.000 0.422 45 L N 0.608 121.660 121.223 -0.285 0.000 2.017 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 45 L C 2.177 178.880 176.870 -0.278 0.000 1.073 45 L CA 2.136 56.820 54.840 -0.259 0.000 0.745 45 L CB -0.736 41.152 42.059 -0.285 0.000 0.894 45 L HN 0.247 nan 8.230 nan 0.000 0.432 46 K N -1.151 118.999 120.400 -0.416 0.000 2.032 46 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 46 K C 1.870 178.389 176.600 -0.134 0.000 1.048 46 K CA 2.022 58.117 56.287 -0.319 0.000 0.927 46 K CB -0.150 32.145 32.500 -0.342 0.000 0.712 46 K HN 0.285 nan 8.250 nan 0.000 0.441 47 V N 1.353 121.188 119.914 -0.133 0.000 2.358 47 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 47 V C 2.230 178.462 176.094 0.229 0.000 1.047 47 V CA 1.429 63.741 62.300 0.020 0.000 1.035 47 V CB -0.384 31.375 31.823 -0.107 0.000 0.658 47 V HN 0.365 nan 8.190 nan 0.000 0.452 48 L N 0.892 122.180 121.223 0.108 0.000 2.017 48 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 48 L C 2.272 179.245 176.870 0.171 0.000 1.073 48 L CA 2.226 57.187 54.840 0.202 0.000 0.745 48 L CB -1.029 41.100 42.059 0.117 0.000 0.894 48 L HN 0.391 nan 8.230 nan 0.000 0.432 49 N N -0.373 118.368 118.700 0.068 0.000 2.104 49 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 49 N C 1.773 177.333 175.510 0.084 0.000 1.024 49 N CA 1.427 54.504 53.050 0.046 0.000 0.853 49 N CB 0.013 38.488 38.487 -0.020 0.000 1.008 49 N HN 0.526 nan 8.380 nan 0.000 0.424 50 A N 0.371 123.255 122.820 0.106 0.000 1.902 50 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 50 A C 1.949 179.591 177.584 0.096 0.000 1.181 50 A CA 0.972 53.058 52.037 0.082 0.000 0.623 50 A CB -0.921 18.108 19.000 0.048 0.000 0.818 50 A HN 0.331 nan 8.150 nan 0.000 0.443 51 F N 0.091 120.068 119.950 0.044 0.000 2.134 51 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 51 F C 2.808 178.594 175.800 -0.024 0.000 1.097 51 F CA 2.033 60.050 58.000 0.027 0.000 1.264 51 F CB -0.403 38.611 39.000 0.023 0.000 1.001 51 F HN 0.296 nan 8.300 nan 0.000 0.479 52 Q N -0.330 119.580 119.800 0.183 0.000 2.083 52 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 52 Q C 2.108 178.134 176.000 0.043 0.000 0.969 52 Q CA 1.136 56.988 55.803 0.082 0.000 0.838 52 Q CB -0.213 28.560 28.738 0.058 0.000 0.900 52 Q HN 0.318 nan 8.270 nan 0.000 0.436 53 E N 0.862 121.087 120.200 0.042 0.000 2.160 53 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 53 E C 1.458 178.065 176.600 0.013 0.000 0.991 53 E CA 0.893 57.308 56.400 0.024 0.000 0.810 53 E CB 0.063 29.778 29.700 0.025 0.000 0.742 53 E HN 0.331 nan 8.360 nan 0.000 0.466 54 E N 0.340 120.539 120.200 -0.002 0.000 2.489 54 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 54 E C -0.060 176.508 176.600 -0.053 0.000 1.057 54 E CA -0.124 56.258 56.400 -0.030 0.000 0.866 54 E CB -0.045 29.614 29.700 -0.068 0.000 0.916 54 E HN 0.197 nan 8.360 nan 0.000 0.500 55 R N 0.826 121.308 120.500 -0.030 0.000 3.322 55 R HA -0.170 4.169 4.340 -0.000 0.000 0.253 55 R C -0.052 176.195 176.300 -0.090 0.000 0.987 55 R CA 0.210 56.295 56.100 -0.024 0.000 0.666 55 R CB -1.686 28.623 30.300 0.014 0.000 1.072 55 R HN 0.091 nan 8.270 nan 0.000 0.447 56 I N 0.991 121.441 120.570 -0.199 0.000 2.710 56 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 56 I C 1.432 177.415 176.117 -0.223 0.000 1.181 56 I CA 0.616 61.643 61.300 -0.455 0.000 1.430 56 I CB 0.750 38.539 38.000 -0.351 0.000 1.367 56 I HN 0.410 nan 8.210 nan 0.000 0.577 57 S N 3.314 118.922 115.700 -0.153 0.000 2.685 57 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 57 S C 0.667 174.988 174.600 -0.465 0.000 1.159 57 S CA -0.653 57.448 58.200 -0.164 0.000 0.833 57 S CB 1.939 65.115 63.200 -0.040 0.000 1.151 57 S HN 0.426 nan 8.310 nan 0.000 0.485 58 E N 0.327 120.298 120.200 -0.382 0.000 2.160 58 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 58 E C 2.354 178.714 176.600 -0.399 0.000 0.991 58 E CA 1.447 57.591 56.400 -0.427 0.000 0.810 58 E CB -1.244 28.394 29.700 -0.104 0.000 0.742 58 E HN 0.821 nan 8.360 nan 0.000 0.466 59 A N 0.587 123.240 122.820 -0.278 0.000 2.024 59 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 59 A C 1.831 179.227 177.584 -0.313 0.000 1.164 59 A CA 1.950 53.840 52.037 -0.246 0.000 0.643 59 A CB -0.821 18.034 19.000 -0.242 0.000 0.806 59 A HN 0.568 nan 8.150 nan 0.000 0.451 60 H N -1.840 116.990 119.070 -0.401 0.000 2.545 60 H HA 0.030 4.586 4.556 -0.000 0.000 0.282 60 H C -0.058 175.212 175.328 -0.097 0.000 1.020 60 H CA 0.777 56.647 56.048 -0.297 0.000 1.243 60 H CB -0.145 29.353 29.762 -0.440 0.000 1.377 60 H HN 0.501 nan 8.280 nan 0.000 0.581 61 F N 1.856 121.834 119.950 0.046 0.000 2.833 61 F HA 0.109 4.636 4.527 -0.000 0.000 0.327 61 F C 0.759 176.592 175.800 0.055 0.000 1.184 61 F CA -1.030 57.008 58.000 0.064 0.000 1.328 61 F CB -1.659 37.359 39.000 0.030 0.000 1.440 61 F HN -0.085 nan 8.300 nan 0.000 0.569 62 T N -2.569 112.107 114.554 0.203 0.000 2.946 62 T HA 0.228 4.578 4.350 -0.000 0.000 0.311 62 T C 0.419 175.177 174.700 0.097 0.000 1.063 62 T CA -0.134 62.028 62.100 0.104 0.000 1.139 62 T CB 0.179 69.093 68.868 0.077 0.000 0.994 62 T HN 0.552 nan 8.240 nan 0.000 0.547 63 N N 1.246 119.982 118.700 0.060 0.000 2.430 63 N HA 0.460 5.200 4.740 -0.000 0.000 0.265 63 N C -0.035 175.492 175.510 0.028 0.000 1.100 63 N CA -0.441 52.637 53.050 0.046 0.000 0.961 63 N CB 0.802 39.309 38.487 0.033 0.000 1.075 63 N HN 0.868 nan 8.380 nan 0.000 0.478 64 S N 0.540 116.252 115.700 0.019 0.000 2.647 64 S HA 0.707 5.177 4.470 -0.000 0.000 0.300 64 S C -0.373 174.208 174.600 -0.032 0.000 1.129 64 S CA -0.035 58.160 58.200 -0.008 0.000 1.029 64 S CB 0.177 63.369 63.200 -0.013 0.000 1.007 64 S HN 1.320 nan 8.310 nan 0.000 0.484 65 S N 3.712 119.393 115.700 -0.032 0.000 2.704 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.296 65 S C 0.932 175.501 174.600 -0.051 0.000 1.138 65 S CA -0.044 58.133 58.200 -0.039 0.000 0.875 65 S CB 0.615 63.800 63.200 -0.025 0.000 1.151 65 S HN 2.060 nan 8.310 nan 0.000 0.500 66 G N 0.975 109.736 108.800 -0.066 0.000 2.634 66 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.309 66 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.309 66 G C 0.589 175.469 174.900 -0.033 0.000 1.265 66 G CA 0.930 45.958 45.100 -0.120 0.000 0.998 66 G HN 1.047 nan 8.290 nan 0.000 0.551 67 Y N 1.397 121.685 120.300 -0.020 0.000 2.274 67 Y HA 0.149 4.699 4.550 -0.000 0.000 0.290 67 Y C 2.692 178.564 175.900 -0.045 0.000 1.145 67 Y CA 1.126 59.209 58.100 -0.027 0.000 1.203 67 Y CB -0.286 38.162 38.460 -0.021 0.000 0.984 67 Y HN 1.628 nan 8.280 nan 0.000 0.533 68 G N -1.232 107.633 108.800 0.108 0.000 2.198 68 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 68 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 68 G C -0.144 174.782 174.900 0.043 0.000 1.025 68 G CA 0.009 45.131 45.100 0.037 0.000 0.769 68 G HN 0.645 nan 8.290 nan 0.000 0.507 69 Y N -0.205 120.146 120.300 0.084 0.000 2.632 69 Y HA 0.509 5.059 4.550 -0.000 0.000 0.329 69 Y C 1.991 177.906 175.900 0.025 0.000 1.174 69 Y CA 0.268 58.395 58.100 0.046 0.000 1.469 69 Y CB 0.237 38.736 38.460 0.066 0.000 1.242 69 Y HN 2.159 nan 8.280 nan 0.000 0.540 70 G N 2.155 110.960 108.800 0.008 0.000 2.198 70 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 70 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 70 G C -0.083 174.820 174.900 0.004 0.000 1.025 70 G CA 0.272 45.375 45.100 0.004 0.000 0.769 70 G HN 1.230 nan 8.290 nan 0.000 0.507 71 D N 0.572 120.977 120.400 0.008 0.000 2.342 71 D HA 0.231 4.871 4.640 -0.000 0.000 0.260 71 D C 2.056 178.376 176.300 0.033 0.000 1.278 71 D CA -0.029 53.980 54.000 0.014 0.000 0.910 71 D CB -0.048 40.759 40.800 0.012 0.000 1.079 71 D HN 0.570 nan 8.370 nan 0.000 0.496 72 I N 1.666 122.249 120.570 0.021 0.000 2.394 72 I HA 0.038 4.207 4.170 -0.000 0.000 0.251 72 I C 1.873 178.107 176.117 0.195 0.000 1.136 72 I CA 0.804 62.134 61.300 0.051 0.000 1.425 72 I CB -0.272 37.674 38.000 -0.090 0.000 1.079 72 I HN 0.311 nan 8.210 nan 0.000 0.425 73 G N 1.458 110.368 108.800 0.184 0.000 2.459 73 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 73 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 73 G C 1.888 176.962 174.900 0.290 0.000 1.183 73 G CA 1.057 46.364 45.100 0.345 0.000 0.776 73 G HN 0.443 nan 8.290 nan 0.000 0.552 74 R N 0.177 120.760 120.500 0.139 0.000 2.062 74 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 74 R C 2.157 178.477 176.300 0.033 0.000 1.128 74 R CA 1.623 57.753 56.100 0.050 0.000 0.960 74 R CB -0.324 29.986 30.300 0.017 0.000 0.855 74 R HN 0.197 nan 8.270 nan 0.000 0.432 75 D N 0.052 120.488 120.400 0.059 0.000 2.097 75 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 75 D C 1.951 178.292 176.300 0.068 0.000 0.989 75 D CA 1.588 55.616 54.000 0.047 0.000 0.827 75 D CB -0.248 40.581 40.800 0.048 0.000 0.966 75 D HN 0.150 nan 8.370 nan 0.000 0.456 76 S N 0.351 116.136 115.700 0.141 0.000 2.402 76 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 76 S C 1.821 176.462 174.600 0.068 0.000 1.021 76 S CA 0.189 58.466 58.200 0.129 0.000 0.974 76 S CB -0.145 63.162 63.200 0.177 0.000 0.800 76 S HN 0.154 nan 8.310 nan 0.000 0.484 77 L N 2.367 123.595 121.223 0.009 0.000 2.093 77 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 77 L C 1.504 178.316 176.870 -0.096 0.000 1.085 77 L CA 1.805 56.500 54.840 -0.242 0.000 0.755 77 L CB -0.736 40.990 42.059 -0.555 0.000 0.904 77 L HN 0.067 nan 8.230 nan 0.000 0.435 78 D N 0.001 120.360 120.400 -0.068 0.000 2.117 78 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 78 D C 2.195 178.530 176.300 0.058 0.000 0.987 78 D CA 1.594 55.578 54.000 -0.026 0.000 0.829 78 D CB -0.207 40.579 40.800 -0.023 0.000 0.961 78 D HN 0.494 nan 8.370 nan 0.000 0.460 79 A N 0.598 123.445 122.820 0.045 0.000 1.933 79 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 79 A C 2.539 180.160 177.584 0.063 0.000 1.175 79 A CA 1.068 53.138 52.037 0.055 0.000 0.628 79 A CB -0.635 18.387 19.000 0.038 0.000 0.814 79 A HN 0.143 nan 8.150 nan 0.000 0.444 80 V N -1.570 118.368 119.914 0.039 0.000 2.261 80 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 80 V C 2.341 178.491 176.094 0.094 0.000 1.047 80 V CA 1.979 64.278 62.300 -0.002 0.000 1.015 80 V CB -1.043 30.678 31.823 -0.170 0.000 0.642 80 V HN 0.629 nan 8.190 nan 0.000 0.446 81 Y N 0.747 121.043 120.300 -0.006 0.000 2.165 81 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 81 Y C 2.531 178.559 175.900 0.214 0.000 1.155 81 Y CA 1.429 59.599 58.100 0.118 0.000 1.164 81 Y CB -0.975 37.572 38.460 0.144 0.000 0.978 81 Y HN 0.193 nan 8.280 nan 0.000 0.513 82 A N 0.056 123.054 122.820 0.298 0.000 1.908 82 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 82 A C 2.325 180.012 177.584 0.172 0.000 1.181 82 A CA 1.883 54.054 52.037 0.223 0.000 0.627 82 A CB -0.567 18.517 19.000 0.140 0.000 0.818 82 A HN 0.424 nan 8.150 nan 0.000 0.445 83 R N -0.833 119.735 120.500 0.113 0.000 2.066 83 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 83 R C 2.092 178.414 176.300 0.036 0.000 1.131 83 R CA 1.437 57.578 56.100 0.067 0.000 0.955 83 R CB -0.620 29.704 30.300 0.040 0.000 0.851 83 R HN 0.388 nan 8.270 nan 0.000 0.432 84 V N 0.441 120.343 119.914 -0.020 0.000 2.287 84 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 84 V C 1.729 177.692 176.094 -0.219 0.000 1.053 84 V CA 1.794 63.992 62.300 -0.169 0.000 1.027 84 V CB -0.416 31.188 31.823 -0.364 0.000 0.646 84 V HN 0.198 nan 8.190 nan 0.000 0.447 85 F N -0.057 119.902 119.950 0.014 0.000 2.797 85 F HA 0.248 4.775 4.527 -0.000 0.000 0.302 85 F C 1.228 177.055 175.800 0.045 0.000 1.130 85 F CA -0.086 57.928 58.000 0.023 0.000 1.387 85 F CB -0.471 38.552 39.000 0.039 0.000 1.107 85 F HN 0.204 nan 8.300 nan 0.000 0.577 86 N N 1.147 119.956 118.700 0.183 0.000 2.738 86 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 86 N C -0.048 175.542 175.510 0.133 0.000 1.047 86 N CA 1.187 54.316 53.050 0.132 0.000 0.707 86 N CB -1.697 36.855 38.487 0.108 0.000 0.937 86 N HN 0.423 nan 8.380 nan 0.000 0.545 87 T N -4.149 110.494 114.554 0.150 0.000 2.942 87 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 87 T C 1.249 176.005 174.700 0.092 0.000 1.044 87 T CA -0.804 61.366 62.100 0.117 0.000 1.023 87 T CB 2.127 71.072 68.868 0.128 0.000 1.123 87 T HN 0.036 nan 8.240 nan 0.000 0.512 88 E N 0.543 120.784 120.200 0.069 0.000 2.077 88 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 88 E C 0.389 177.022 176.600 0.055 0.000 0.989 88 E CA 0.833 57.266 56.400 0.054 0.000 0.800 88 E CB 0.106 29.830 29.700 0.040 0.000 0.746 88 E HN 0.582 nan 8.360 nan 0.000 0.452 89 S N -1.376 114.360 115.700 0.059 0.000 2.685 89 S HA 0.769 5.238 4.470 -0.000 0.000 0.282 89 S C -1.166 173.478 174.600 0.074 0.000 1.159 89 S CA -0.616 57.616 58.200 0.053 0.000 0.833 89 S CB 2.190 65.404 63.200 0.022 0.000 1.151 89 S HN 0.245 nan 8.310 nan 0.000 0.485 90 A N 0.431 123.289 122.820 0.063 0.000 2.609 90 A HA 0.855 5.175 4.320 -0.000 0.000 0.291 90 A C -2.268 175.331 177.584 0.025 0.000 1.096 90 A CA -0.561 51.523 52.037 0.079 0.000 0.684 90 A CB 1.468 20.565 19.000 0.163 0.000 1.282 90 A HN 0.835 nan 8.150 nan 0.000 0.412 91 L N 1.303 122.543 121.223 0.029 0.000 2.518 91 L HA 0.636 4.976 4.340 -0.000 0.000 0.262 91 L C -1.680 175.225 176.870 0.059 0.000 0.982 91 L CA -0.179 54.676 54.840 0.025 0.000 0.873 91 L CB 1.560 43.651 42.059 0.053 0.000 1.198 91 L HN 0.470 nan 8.230 nan 0.000 0.427 92 V N 5.264 125.146 119.914 -0.054 0.000 2.378 92 V HA 0.766 4.885 4.120 -0.000 0.000 0.288 92 V C -0.200 175.892 176.094 -0.004 0.000 1.016 92 V CA -0.572 61.661 62.300 -0.112 0.000 0.840 92 V CB 1.418 32.915 31.823 -0.544 0.000 0.994 92 V HN 0.614 nan 8.190 nan 0.000 0.431 93 R N 5.328 125.913 120.500 0.143 0.000 2.584 93 R HA 0.414 4.754 4.340 -0.000 0.000 0.276 93 R C -2.424 174.016 176.300 0.233 0.000 1.046 93 R CA -1.849 54.339 56.100 0.148 0.000 0.906 93 R CB 2.592 32.858 30.300 -0.058 0.000 1.215 93 R HN 0.302 nan 8.270 nan 0.000 0.449 94 P HA -0.018 nan 4.420 nan 0.000 0.233 94 P C 0.381 177.759 177.300 0.131 0.000 1.167 94 P CA 0.910 64.121 63.100 0.184 0.000 0.770 94 P CB 0.295 32.125 31.700 0.216 0.000 0.837 95 H N -1.030 118.100 119.070 0.098 0.000 2.491 95 H HA 0.069 4.625 4.556 -0.000 0.000 0.290 95 H C 0.415 175.749 175.328 0.011 0.000 1.050 95 H CA 0.287 56.359 56.048 0.040 0.000 1.309 95 H CB -1.046 28.671 29.762 -0.075 0.000 1.392 95 H HN 0.089 nan 8.280 nan 0.000 0.554 96 F N 1.167 121.221 119.950 0.173 0.000 2.506 96 F HA -0.002 4.524 4.527 -0.000 0.000 0.371 96 F C 1.564 177.494 175.800 0.216 0.000 1.078 96 F CA -0.540 57.507 58.000 0.078 0.000 1.195 96 F CB 0.585 39.532 39.000 -0.089 0.000 1.099 96 F HN -0.020 nan 8.300 nan 0.000 0.548 97 V N 0.410 120.659 119.914 0.558 0.000 2.809 97 V HA 0.015 4.135 4.120 -0.000 0.000 0.256 97 V C 0.312 176.538 176.094 0.220 0.000 1.080 97 V CA 1.390 63.859 62.300 0.281 0.000 1.102 97 V CB -1.177 30.750 31.823 0.174 0.000 0.705 97 V HN 0.873 nan 8.190 nan 0.000 0.475 98 N N -1.914 116.943 118.700 0.262 0.000 3.356 98 N HA 0.348 5.088 4.740 -0.000 0.000 0.246 98 N C 0.662 176.246 175.510 0.123 0.000 1.480 98 N CA -0.039 53.111 53.050 0.167 0.000 0.877 98 N CB 0.603 39.176 38.487 0.143 0.000 1.431 98 N HN 0.045 nan 8.380 nan 0.000 0.500 99 G N -0.713 108.122 108.800 0.058 0.000 2.422 99 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 99 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 99 G C 0.803 175.737 174.900 0.058 0.000 1.146 99 G CA 1.704 46.794 45.100 -0.016 0.000 0.769 99 G HN 0.657 nan 8.290 nan 0.000 0.547 100 T N -0.463 114.201 114.554 0.183 0.000 2.833 100 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 100 T C 1.914 176.754 174.700 0.234 0.000 1.054 100 T CA 1.376 63.633 62.100 0.262 0.000 1.135 100 T CB -0.374 68.651 68.868 0.262 0.000 0.869 100 T HN 0.617 nan 8.240 nan 0.000 0.466 101 H N 0.606 119.740 119.070 0.106 0.000 2.357 101 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 101 H C 2.475 177.843 175.328 0.066 0.000 1.082 101 H CA 0.916 57.051 56.048 0.146 0.000 1.342 101 H CB -0.078 29.825 29.762 0.234 0.000 1.389 101 H HN 0.364 nan 8.280 nan 0.000 0.511 102 A N 1.239 123.903 122.820 -0.260 0.000 1.883 102 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 102 A C 2.555 179.980 177.584 -0.265 0.000 1.186 102 A CA 1.441 53.014 52.037 -0.773 0.000 0.624 102 A CB -0.825 17.585 19.000 -0.982 0.000 0.822 102 A HN 0.436 nan 8.150 nan 0.000 0.444 103 L N -0.833 120.374 121.223 -0.026 0.000 2.027 103 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 103 L C 2.873 179.804 176.870 0.101 0.000 1.074 103 L CA 1.129 56.075 54.840 0.177 0.000 0.745 103 L CB -0.970 41.261 42.059 0.288 0.000 0.898 103 L HN 0.478 nan 8.230 nan 0.000 0.433 104 G N -0.291 108.601 108.800 0.152 0.000 2.422 104 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 104 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 104 G C 1.777 176.832 174.900 0.259 0.000 1.146 104 G CA 0.837 46.070 45.100 0.223 0.000 0.769 104 G HN 0.464 nan 8.290 nan 0.000 0.547 105 A N 1.094 124.032 122.820 0.196 0.000 1.933 105 A HA 0.279 4.599 4.320 -0.000 0.000 0.218 105 A C 2.799 180.403 177.584 0.033 0.000 1.175 105 A CA 2.182 54.319 52.037 0.167 0.000 0.628 105 A CB -0.692 18.435 19.000 0.212 0.000 0.814 105 A HN 0.751 nan 8.150 nan 0.000 0.444 106 A N -0.280 122.467 122.820 -0.122 0.000 1.898 106 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 106 A C 2.181 179.552 177.584 -0.355 0.000 1.181 106 A CA 1.460 53.289 52.037 -0.347 0.000 0.620 106 A CB -0.532 18.001 19.000 -0.780 0.000 0.819 106 A HN 0.466 nan 8.150 nan 0.000 0.442 107 L N -2.343 118.706 121.223 -0.291 0.000 2.023 107 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 107 L C 2.478 179.245 176.870 -0.170 0.000 1.073 107 L CA 1.239 55.926 54.840 -0.255 0.000 0.745 107 L CB -0.626 41.294 42.059 -0.232 0.000 0.900 107 L HN 0.350 nan 8.230 nan 0.000 0.435 108 F N 0.365 120.255 119.950 -0.100 0.000 2.216 108 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 108 F C 2.447 178.193 175.800 -0.090 0.000 1.085 108 F CA 1.379 59.323 58.000 -0.093 0.000 1.326 108 F CB -0.881 38.061 39.000 -0.097 0.000 1.027 108 F HN 0.030 nan 8.300 nan 0.000 0.497 109 G N -0.695 108.165 108.800 0.101 0.000 2.408 109 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 109 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 109 G C 1.456 176.360 174.900 0.007 0.000 1.150 109 G CA 0.736 45.864 45.100 0.046 0.000 0.776 109 G HN 0.292 nan 8.290 nan 0.000 0.542 110 N N -0.350 118.320 118.700 -0.051 0.000 2.236 110 N HA 0.214 4.954 4.740 -0.000 0.000 0.196 110 N C -0.058 175.423 175.510 -0.048 0.000 1.114 110 N CA 0.039 53.054 53.050 -0.058 0.000 0.859 110 N CB 0.898 39.320 38.487 -0.108 0.000 0.982 110 N HN 0.227 nan 8.380 nan 0.000 0.493 111 L N 0.910 122.101 121.223 -0.053 0.000 2.330 111 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 111 L C 0.010 176.869 176.870 -0.018 0.000 1.013 111 L CA -0.770 54.041 54.840 -0.049 0.000 0.816 111 L CB 1.668 43.671 42.059 -0.093 0.000 1.287 111 L HN -0.202 nan 8.230 nan 0.000 0.435 112 R N 1.001 121.499 120.500 -0.003 0.000 2.808 112 R HA 0.467 4.807 4.340 -0.000 0.000 0.272 112 R C -2.732 173.587 176.300 0.033 0.000 0.995 112 R CA -2.428 53.685 56.100 0.021 0.000 0.917 112 R CB 1.408 31.718 30.300 0.018 0.000 1.217 112 R HN 0.200 nan 8.270 nan 0.000 0.471 113 P HA -0.010 nan 4.420 nan 0.000 0.261 113 P C 0.736 178.057 177.300 0.035 0.000 1.173 113 P CA 1.461 64.598 63.100 0.062 0.000 0.760 113 P CB 0.323 32.068 31.700 0.074 0.000 0.783 114 G N 2.385 111.201 108.800 0.028 0.000 2.284 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.230 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.230 114 G C 0.277 175.182 174.900 0.009 0.000 1.021 114 G CA -0.280 44.830 45.100 0.016 0.000 0.619 114 G HN 0.587 nan 8.290 nan 0.000 0.510 115 N N 0.827 119.532 118.700 0.007 0.000 2.444 115 N HA 0.520 5.260 4.740 -0.000 0.000 0.255 115 N C 0.095 175.602 175.510 -0.004 0.000 1.255 115 N CA 0.811 53.860 53.050 -0.001 0.000 0.933 115 N CB 0.632 39.115 38.487 -0.006 0.000 1.143 115 N HN 0.272 nan 8.380 nan 0.000 0.453 119 S N 2.784 118.467 115.700 -0.028 0.000 2.465 119 S HA 0.465 4.934 4.470 -0.000 0.000 0.279 119 S C 0.937 175.575 174.600 0.064 0.000 1.201 119 S CA -0.021 58.292 58.200 0.188 0.000 1.053 119 S CB 1.175 64.610 63.200 0.393 0.000 0.953 119 S HN 0.762 nan 8.310 nan 0.000 0.488 120 V N -0.112 119.827 119.914 0.043 0.000 3.621 120 V HA 0.228 4.348 4.120 -0.000 0.000 0.285 120 V C 0.491 176.587 176.094 0.003 0.000 1.346 120 V CA -0.028 62.274 62.300 0.002 0.000 1.104 120 V CB -0.520 31.292 31.823 -0.018 0.000 0.913 120 V HN 0.855 nan 8.190 nan 0.000 0.432 121 C N 2.358 121.669 119.300 0.019 0.000 2.422 121 C HA 0.791 5.250 4.460 -0.000 0.000 0.301 121 C C 1.480 176.509 174.990 0.065 0.000 1.444 121 C CA -0.234 58.796 59.018 0.020 0.000 1.771 121 C CB -1.755 25.978 27.740 -0.011 0.000 2.834 121 C HN 1.066 nan 8.230 nan 0.000 0.545 122 G N 2.226 111.072 108.800 0.076 0.000 2.698 122 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.233 122 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.233 122 G C -0.254 174.740 174.900 0.157 0.000 1.352 122 G CA -0.085 45.075 45.100 0.100 0.000 0.879 122 G HN 0.799 nan 8.290 nan 0.000 0.567 123 E N 0.863 121.161 120.200 0.163 0.000 2.384 123 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 123 E C -2.199 174.542 176.600 0.235 0.000 1.012 123 E CA -1.050 55.459 56.400 0.180 0.000 0.901 123 E CB 0.547 30.346 29.700 0.165 0.000 0.967 123 E HN 0.347 nan 8.360 nan 0.000 0.435 124 P HA -0.051 nan 4.420 nan 0.000 0.271 124 P C -0.806 176.739 177.300 0.408 0.000 1.233 124 P CA -0.185 63.113 63.100 0.331 0.000 0.789 124 P CB 0.028 31.832 31.700 0.174 0.000 0.951 125 Y N -0.856 119.565 120.300 0.202 0.000 2.788 125 Y HA -0.038 4.512 4.550 -0.000 0.000 0.341 125 Y C 1.291 177.234 175.900 0.071 0.000 1.258 125 Y CA -0.073 58.093 58.100 0.108 0.000 1.503 125 Y CB -0.958 37.544 38.460 0.071 0.000 1.325 125 Y HN 0.315 nan 8.280 nan 0.000 0.614 126 D N 1.572 121.825 120.400 -0.244 0.000 2.157 126 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 126 D C 1.940 177.949 176.300 -0.485 0.000 1.004 126 D CA 2.500 56.145 54.000 -0.591 0.000 0.854 126 D CB -0.543 40.057 40.800 -0.334 0.000 0.936 126 D HN 0.885 nan 8.370 nan 0.000 0.446 127 T N -0.160 114.119 114.554 -0.458 0.000 2.929 127 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 127 T C 1.715 176.219 174.700 -0.327 0.000 1.085 127 T CA 0.278 62.190 62.100 -0.314 0.000 1.125 127 T CB -0.196 68.601 68.868 -0.118 0.000 0.874 127 T HN -0.032 nan 8.240 nan 0.000 0.494 128 L N 0.234 121.122 121.223 -0.558 0.000 2.478 128 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 128 L C 2.088 178.885 176.870 -0.122 0.000 1.140 128 L CA 1.321 55.982 54.840 -0.297 0.000 0.842 128 L CB -0.409 41.435 42.059 -0.359 0.000 0.953 128 L HN 0.465 nan 8.230 nan 0.000 0.452 129 H N -1.297 117.605 119.070 -0.280 0.000 2.389 129 H HA -0.111 4.444 4.556 -0.000 0.000 0.299 129 H C 1.201 176.428 175.328 -0.168 0.000 1.081 129 H CA 1.194 57.103 56.048 -0.232 0.000 1.345 129 H CB 0.287 29.936 29.762 -0.188 0.000 1.393 129 H HN 0.363 nan 8.280 nan 0.000 0.520 130 D N 0.409 120.815 120.400 0.010 0.000 2.219 130 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 130 D C 2.274 178.587 176.300 0.020 0.000 0.970 130 D CA 0.359 54.362 54.000 0.005 0.000 0.851 130 D CB 0.020 40.825 40.800 0.010 0.000 0.943 130 D HN 0.144 nan 8.370 nan 0.000 0.488 131 V N 0.895 120.815 119.914 0.011 0.000 2.323 131 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 131 V C 2.450 178.527 176.094 -0.029 0.000 1.041 131 V CA 1.025 63.367 62.300 0.070 0.000 1.025 131 V CB -0.199 31.663 31.823 0.065 0.000 0.656 131 V HN 0.160 nan 8.190 nan 0.000 0.451 132 I N 0.305 120.789 120.570 -0.143 0.000 2.353 132 I HA 0.080 4.250 4.170 -0.000 0.000 0.248 132 I C 1.734 177.750 176.117 -0.168 0.000 1.119 132 I CA 1.240 62.403 61.300 -0.228 0.000 1.417 132 I CB -0.385 37.375 38.000 -0.400 0.000 1.078 132 I HN 0.530 nan 8.210 nan 0.000 0.421 133 G N 0.760 109.480 108.800 -0.133 0.000 2.165 133 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 133 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 133 G C 0.664 175.488 174.900 -0.127 0.000 1.035 133 G CA 0.161 45.213 45.100 -0.081 0.000 0.744 133 G HN 0.309 nan 8.290 nan 0.000 0.501 134 I N -0.230 120.198 120.570 -0.235 0.000 2.052 134 I HA -0.141 4.029 4.170 -0.000 0.000 0.235 134 I C 3.092 179.136 176.117 -0.122 0.000 1.046 134 I CA 2.907 64.026 61.300 -0.301 0.000 1.308 134 I CB -0.553 37.129 38.000 -0.530 0.000 1.031 134 I HN 0.494 nan 8.210 nan 0.000 0.395 135 T N -0.543 113.973 114.554 -0.064 0.000 2.898 135 T HA 0.240 4.590 4.350 -0.000 0.000 0.241 135 T C 0.950 175.645 174.700 -0.009 0.000 1.024 135 T CA 1.109 63.201 62.100 -0.013 0.000 1.174 135 T CB -0.381 68.500 68.868 0.021 0.000 0.873 135 T HN 0.356 nan 8.240 nan 0.000 0.422 136 E N 0.927 121.123 120.200 -0.006 0.000 2.249 136 E HA 0.708 5.058 4.350 -0.000 0.000 0.263 136 E C -1.273 175.323 176.600 -0.007 0.000 0.950 136 E CA -1.061 55.337 56.400 -0.004 0.000 0.827 136 E CB 0.860 30.560 29.700 -0.000 0.000 1.220 136 E HN 0.460 nan 8.360 nan 0.000 0.411 137 N N 0.323 119.020 118.700 -0.005 0.000 2.478 137 N HA 0.276 5.016 4.740 -0.000 0.000 0.291 137 N C -1.270 174.237 175.510 -0.004 0.000 1.090 137 N CA -0.080 52.968 53.050 -0.003 0.000 0.911 137 N CB 2.091 40.573 38.487 -0.008 0.000 1.546 137 N HN 0.520 nan 8.380 nan 0.000 0.500 138 S N 1.137 116.837 115.700 0.000 0.000 2.751 138 S HA 0.234 4.704 4.470 -0.000 0.000 0.247 138 S C 0.382 174.980 174.600 -0.003 0.000 1.103 138 S CA -0.574 57.625 58.200 -0.002 0.000 1.090 138 S CB -0.012 63.189 63.200 0.001 0.000 0.928 138 S HN 0.632 nan 8.310 nan 0.000 0.502 142 S N -0.402 115.504 115.700 0.343 0.000 2.624 142 S HA 0.521 4.990 4.470 -0.000 0.000 0.263 142 S C 1.718 176.540 174.600 0.370 0.000 1.287 142 S CA -0.676 57.734 58.200 0.350 0.000 0.990 142 S CB 1.250 64.525 63.200 0.126 0.000 0.950 142 S HN 0.180 nan 8.310 nan 0.000 0.561 143 L N 0.043 121.275 121.223 0.016 0.000 2.043 143 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 143 L C 2.743 179.638 176.870 0.042 0.000 1.075 143 L CA 1.880 56.620 54.840 -0.167 0.000 0.752 143 L CB -0.651 41.186 42.059 -0.369 0.000 0.891 143 L HN 0.732 nan 8.230 nan 0.000 0.432 144 K N 0.745 121.159 120.400 0.022 0.000 2.057 144 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 144 K C 1.832 178.448 176.600 0.026 0.000 1.049 144 K CA 1.449 57.749 56.287 0.022 0.000 0.931 144 K CB -0.086 32.414 32.500 -0.001 0.000 0.714 144 K HN 0.287 nan 8.250 nan 0.000 0.440 145 E N -1.231 118.985 120.200 0.027 0.000 2.338 145 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 145 E C 0.391 176.845 176.600 -0.242 0.000 1.007 145 E CA 0.551 56.891 56.400 -0.099 0.000 0.849 145 E CB -0.022 29.603 29.700 -0.125 0.000 0.774 145 E HN 0.273 nan 8.360 nan 0.000 0.506 146 F N -0.293 119.696 119.950 0.066 0.000 2.668 146 F HA 0.277 4.804 4.527 -0.000 0.000 0.297 146 F C 1.339 177.159 175.800 0.033 0.000 1.124 146 F CA 0.139 58.181 58.000 0.071 0.000 1.353 146 F CB 0.997 40.084 39.000 0.145 0.000 0.992 146 F HN -0.020 nan 8.300 nan 0.000 0.524 147 G N 1.161 110.025 108.800 0.107 0.000 2.153 147 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 147 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 147 G C 0.145 175.080 174.900 0.058 0.000 0.994 147 G CA -0.126 45.014 45.100 0.066 0.000 0.698 147 G HN 0.351 nan 8.290 nan 0.000 0.521 148 I N 1.314 121.918 120.570 0.056 0.000 2.315 148 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 148 I C 0.073 176.199 176.117 0.014 0.000 1.006 148 I CA -0.949 60.361 61.300 0.016 0.000 1.265 148 I CB 0.905 38.886 38.000 -0.031 0.000 1.387 148 I HN 0.020 nan 8.210 nan 0.000 0.475 149 N N 5.342 124.054 118.700 0.019 0.000 2.495 149 N HA 0.301 5.041 4.740 -0.000 0.000 0.280 149 N C -1.158 174.396 175.510 0.073 0.000 1.168 149 N CA -0.340 52.733 53.050 0.038 0.000 0.978 149 N CB 1.824 40.321 38.487 0.016 0.000 1.191 149 N HN 0.455 nan 8.380 nan 0.000 0.497 150 Y N 0.015 120.286 120.300 -0.048 0.000 2.391 150 Y HA 0.404 4.954 4.550 -0.000 0.000 0.341 150 Y C -0.897 174.980 175.900 -0.039 0.000 0.965 150 Y CA -0.610 57.457 58.100 -0.056 0.000 1.067 150 Y CB 1.219 39.630 38.460 -0.081 0.000 1.199 150 Y HN 0.325 nan 8.280 nan 0.000 0.450 151 K N 4.013 123.934 120.400 -0.798 0.000 2.444 151 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 151 K C -1.692 174.361 176.600 -0.912 0.000 0.993 151 K CA -1.224 54.678 56.287 -0.641 0.000 0.847 151 K CB 2.683 35.011 32.500 -0.286 0.000 1.340 151 K HN 0.722 nan 8.250 nan 0.000 0.446 152 Q N 1.511 121.029 119.800 -0.470 0.000 2.309 152 Q HA 0.416 4.756 4.340 -0.000 0.000 0.273 152 Q C -1.940 173.997 176.000 -0.105 0.000 1.040 152 Q CA -0.715 54.930 55.803 -0.264 0.000 0.834 152 Q CB 2.317 30.998 28.738 -0.094 0.000 1.345 152 Q HN 0.342 nan 8.270 nan 0.000 0.414 153 V N 3.420 123.300 119.914 -0.057 0.000 2.540 153 V HA 0.364 4.484 4.120 -0.000 0.000 0.302 153 V C -0.692 175.404 176.094 0.004 0.000 1.035 153 V CA -0.752 61.533 62.300 -0.025 0.000 0.873 153 V CB 1.932 33.737 31.823 -0.029 0.000 0.992 153 V HN 0.804 nan 8.190 nan 0.000 0.428 154 D N 2.976 123.384 120.400 0.013 0.000 2.312 154 D HA 0.478 5.118 4.640 -0.000 0.000 0.248 154 D C 0.163 176.474 176.300 0.018 0.000 1.086 154 D CA -0.267 53.749 54.000 0.027 0.000 0.948 154 D CB 1.357 42.177 40.800 0.033 0.000 1.162 154 D HN 0.286 nan 8.370 nan 0.000 0.446 155 L N 0.911 122.148 121.223 0.022 0.000 2.467 155 L HA 0.111 4.451 4.340 -0.000 0.000 0.270 155 L C 1.279 178.158 176.870 0.015 0.000 1.205 155 L CA -0.161 54.687 54.840 0.014 0.000 0.828 155 L CB 0.301 42.368 42.059 0.014 0.000 1.101 155 L HN 0.093 nan 8.230 nan 0.000 0.479 156 K N 0.938 121.343 120.400 0.008 0.000 2.286 156 K HA 0.032 4.352 4.320 -0.000 0.000 0.256 156 K C 1.279 177.888 176.600 0.016 0.000 0.999 156 K CA 0.462 56.754 56.287 0.009 0.000 0.908 156 K CB 0.343 32.846 32.500 0.004 0.000 0.981 156 K HN 0.703 nan 8.250 nan 0.000 0.500 157 E N 1.634 121.845 120.200 0.018 0.000 2.209 157 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 157 E C 1.156 177.772 176.600 0.026 0.000 0.993 157 E CA 1.935 58.351 56.400 0.026 0.000 0.819 157 E CB -0.761 28.954 29.700 0.024 0.000 0.745 157 E HN 0.762 nan 8.360 nan 0.000 0.477 158 D N -1.857 118.552 120.400 0.015 0.000 2.336 158 D HA 0.227 4.867 4.640 -0.000 0.000 0.229 158 D C 1.484 177.786 176.300 0.003 0.000 1.061 158 D CA 0.929 54.934 54.000 0.010 0.000 0.875 158 D CB -0.176 40.625 40.800 0.002 0.000 0.904 158 D HN 0.762 nan 8.370 nan 0.000 0.525 159 G N -0.072 108.733 108.800 0.008 0.000 2.234 159 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 159 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 159 G C 0.366 175.260 174.900 -0.009 0.000 0.987 159 G CA 0.263 45.363 45.100 0.000 0.000 0.625 159 G HN 0.380 nan 8.290 nan 0.000 0.532 160 K N 1.048 121.442 120.400 -0.010 0.000 2.107 160 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 160 K C -2.436 174.157 176.600 -0.012 0.000 1.012 160 K CA -2.060 54.218 56.287 -0.015 0.000 0.920 160 K CB 0.462 32.953 32.500 -0.016 0.000 1.033 160 K HN 0.069 nan 8.250 nan 0.000 0.478 161 P HA 0.029 nan 4.420 nan 0.000 0.268 161 P C -0.225 177.068 177.300 -0.012 0.000 1.205 161 P CA -0.114 62.977 63.100 -0.016 0.000 0.771 161 P CB 0.332 32.019 31.700 -0.022 0.000 0.858 162 N N 3.044 121.738 118.700 -0.009 0.000 3.034 162 N HA 0.082 4.822 4.740 -0.000 0.000 0.265 162 N C 0.974 176.478 175.510 -0.011 0.000 1.166 162 N CA 0.065 53.111 53.050 -0.008 0.000 1.081 162 N CB -0.545 37.940 38.487 -0.005 0.000 1.378 162 N HN 0.326 nan 8.380 nan 0.000 0.520 163 L N 1.482 122.699 121.223 -0.011 0.000 2.079 163 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 163 L C 2.591 179.455 176.870 -0.011 0.000 1.081 163 L CA 1.878 56.710 54.840 -0.012 0.000 0.752 163 L CB -0.663 41.389 42.059 -0.012 0.000 0.896 163 L HN 0.514 nan 8.230 nan 0.000 0.433 164 E N 0.612 120.807 120.200 -0.009 0.000 2.077 164 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 164 E C 1.990 178.584 176.600 -0.010 0.000 0.989 164 E CA 1.563 57.958 56.400 -0.009 0.000 0.800 164 E CB -0.535 29.160 29.700 -0.007 0.000 0.746 164 E HN 0.557 nan 8.360 nan 0.000 0.452 165 E N -0.118 120.075 120.200 -0.010 0.000 2.112 165 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 165 E C 1.926 178.516 176.600 -0.017 0.000 0.979 165 E CA 0.790 57.182 56.400 -0.013 0.000 0.814 165 E CB -0.263 29.430 29.700 -0.011 0.000 0.762 165 E HN 0.617 nan 8.360 nan 0.000 0.460 166 I N 0.728 121.288 120.570 -0.017 0.000 2.163 166 I HA -0.276 3.893 4.170 -0.000 0.000 0.243 166 I C 2.246 178.353 176.117 -0.018 0.000 1.085 166 I CA 1.513 62.801 61.300 -0.020 0.000 1.347 166 I CB -0.297 37.692 38.000 -0.018 0.000 1.044 166 I HN 0.196 nan 8.210 nan 0.000 0.408 167 E N 0.723 120.915 120.200 -0.014 0.000 2.058 167 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 167 E C 2.169 178.761 176.600 -0.013 0.000 0.997 167 E CA 1.367 57.760 56.400 -0.012 0.000 0.801 167 E CB -0.113 29.581 29.700 -0.010 0.000 0.746 167 E HN 0.364 nan 8.360 nan 0.000 0.450 168 K N 0.905 121.297 120.400 -0.013 0.000 2.009 168 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 168 K C 2.101 178.691 176.600 -0.017 0.000 1.049 168 K CA 1.497 57.776 56.287 -0.013 0.000 0.929 168 K CB -0.070 32.422 32.500 -0.013 0.000 0.714 168 K HN -0.042 nan 8.250 nan 0.000 0.440 169 V N 1.710 121.611 119.914 -0.022 0.000 2.407 169 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 169 V C 2.332 178.409 176.094 -0.028 0.000 1.055 169 V CA 1.584 63.867 62.300 -0.029 0.000 1.049 169 V CB -0.367 31.431 31.823 -0.040 0.000 0.662 169 V HN 0.323 nan 8.190 nan 0.000 0.455 170 L N -0.623 120.585 121.223 -0.023 0.000 2.027 170 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 170 L C 2.597 179.458 176.870 -0.015 0.000 1.074 170 L CA 1.670 56.499 54.840 -0.019 0.000 0.745 170 L CB -0.572 41.478 42.059 -0.015 0.000 0.898 170 L HN 0.236 nan 8.230 nan 0.000 0.433 171 K N 0.100 120.493 120.400 -0.013 0.000 2.097 171 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 171 K C 1.723 178.317 176.600 -0.011 0.000 1.049 171 K CA 1.344 57.625 56.287 -0.010 0.000 0.933 171 K CB -0.055 32.440 32.500 -0.009 0.000 0.717 171 K HN 0.374 nan 8.250 nan 0.000 0.442 172 E N 0.260 120.452 120.200 -0.013 0.000 2.502 172 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 172 E C -0.320 176.271 176.600 -0.015 0.000 1.062 172 E CA 0.201 56.593 56.400 -0.013 0.000 0.867 172 E CB 0.306 29.997 29.700 -0.014 0.000 0.888 172 E HN 0.102 nan 8.360 nan 0.000 0.510 173 D N 0.347 120.737 120.400 -0.017 0.000 2.381 173 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 173 D C -0.109 176.182 176.300 -0.015 0.000 1.297 173 D CA -0.139 53.850 54.000 -0.018 0.000 0.931 173 D CB 0.553 41.337 40.800 -0.026 0.000 1.334 173 D HN -0.119 nan 8.370 nan 0.000 0.535 174 E N 0.284 120.477 120.200 -0.011 0.000 2.516 174 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 174 E C 1.535 178.131 176.600 -0.007 0.000 1.069 174 E CA 0.440 56.835 56.400 -0.008 0.000 0.876 174 E CB 0.306 30.003 29.700 -0.005 0.000 0.843 174 E HN 0.402 nan 8.360 nan 0.000 0.530 175 S N 0.329 116.024 115.700 -0.009 0.000 2.562 175 S HA 0.021 4.490 4.470 -0.000 0.000 0.221 175 S C 0.889 175.482 174.600 -0.010 0.000 0.975 175 S CA -0.195 58.000 58.200 -0.008 0.000 0.918 175 S CB -0.237 62.958 63.200 -0.007 0.000 0.772 175 S HN 0.087 nan 8.310 nan 0.000 0.531 176 I N 3.487 124.049 120.570 -0.014 0.000 2.494 176 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 176 I C 1.414 177.527 176.117 -0.007 0.000 1.106 176 I CA 0.098 61.388 61.300 -0.016 0.000 1.369 176 I CB 0.884 38.870 38.000 -0.024 0.000 1.410 176 I HN 0.392 nan 8.210 nan 0.000 0.523 177 T N 3.696 118.248 114.554 -0.003 0.000 3.010 177 T HA 0.323 4.673 4.350 -0.000 0.000 0.257 177 T C 0.035 174.741 174.700 0.010 0.000 1.020 177 T CA -0.192 61.909 62.100 0.002 0.000 0.938 177 T CB 0.297 69.164 68.868 -0.001 0.000 1.049 177 T HN 0.410 nan 8.240 nan 0.000 0.522 178 L N 1.112 122.345 121.223 0.016 0.000 2.455 178 L HA 0.777 5.117 4.340 -0.000 0.000 0.264 178 L C -1.931 174.978 176.870 0.066 0.000 0.968 178 L CA -1.048 53.818 54.840 0.043 0.000 0.827 178 L CB 2.359 44.437 42.059 0.032 0.000 1.317 178 L HN -0.102 nan 8.230 nan 0.000 0.407 179 V N 4.070 124.041 119.914 0.094 0.000 2.409 179 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 179 V C -0.546 175.652 176.094 0.173 0.000 1.020 179 V CA -0.491 61.867 62.300 0.096 0.000 0.848 179 V CB 1.342 33.191 31.823 0.043 0.000 0.990 179 V HN 0.734 nan 8.190 nan 0.000 0.430 180 H N 6.497 125.627 119.070 0.100 0.000 2.552 180 H HA 0.552 5.108 4.556 -0.000 0.000 0.311 180 H C -1.245 174.102 175.328 0.033 0.000 1.071 180 H CA -0.555 55.571 56.048 0.131 0.000 1.307 180 H CB 1.228 31.111 29.762 0.200 0.000 1.416 180 H HN 0.543 nan 8.280 nan 0.000 0.464 181 I N 5.146 125.396 120.570 -0.533 0.000 2.389 181 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 181 I C -0.111 175.640 176.117 -0.609 0.000 0.999 181 I CA -0.564 60.461 61.300 -0.458 0.000 1.129 181 I CB 2.069 39.920 38.000 -0.248 0.000 1.288 181 I HN 0.495 nan 8.210 nan 0.000 0.444 182 Q N 6.154 125.677 119.800 -0.461 0.000 2.303 182 Q HA 0.297 4.637 4.340 -0.000 0.000 0.257 182 Q C 0.781 176.685 176.000 -0.160 0.000 0.941 182 Q CA -0.426 55.216 55.803 -0.269 0.000 0.931 182 Q CB 1.514 30.209 28.738 -0.071 0.000 1.215 182 Q HN 0.611 nan 8.270 nan 0.000 0.437 183 R N 2.262 122.676 120.500 -0.142 0.000 2.075 183 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 183 R C 0.624 176.889 176.300 -0.057 0.000 1.114 183 R CA 0.653 56.697 56.100 -0.094 0.000 0.972 183 R CB 0.229 30.479 30.300 -0.083 0.000 0.869 183 R HN 0.547 nan 8.270 nan 0.000 0.437 184 S N -0.902 114.774 115.700 -0.040 0.000 2.632 184 S HA 0.046 4.516 4.470 -0.000 0.000 0.267 184 S C 1.264 175.824 174.600 -0.067 0.000 1.276 184 S CA -0.051 58.121 58.200 -0.046 0.000 0.998 184 S CB 1.565 64.752 63.200 -0.021 0.000 0.953 184 S HN 0.461 nan 8.310 nan 0.000 0.547 185 T N 1.384 115.881 114.554 -0.095 0.000 2.812 185 T HA 0.359 4.709 4.350 -0.000 0.000 0.264 185 T C 1.375 176.030 174.700 -0.076 0.000 1.042 185 T CA 0.740 62.796 62.100 -0.074 0.000 1.140 185 T CB -1.382 67.440 68.868 -0.076 0.000 0.870 185 T HN 1.664 nan 8.240 nan 0.000 0.445 186 G N 0.292 108.998 108.800 -0.156 0.000 2.693 186 G HA2 0.072 4.032 3.960 -0.000 0.000 0.226 186 G HA3 0.072 4.032 3.960 -0.000 0.000 0.226 186 G C 0.107 174.828 174.900 -0.298 0.000 1.354 186 G CA -0.141 44.856 45.100 -0.171 0.000 0.873 186 G HN 1.415 nan 8.290 nan 0.000 0.562 187 Y N 0.699 120.812 120.300 -0.312 0.000 2.604 187 Y HA 0.588 5.137 4.550 -0.000 0.000 0.341 187 Y C 1.353 177.203 175.900 -0.084 0.000 1.249 187 Y CA 0.909 58.732 58.100 -0.461 0.000 1.926 187 Y CB -0.115 38.191 38.460 -0.257 0.000 1.941 187 Y HN 2.070 nan 8.280 nan 0.000 0.426 188 G N -0.544 108.279 108.800 0.038 0.000 3.058 188 G HA2 0.508 4.468 3.960 -0.000 0.000 0.282 188 G HA3 0.508 4.468 3.960 -0.000 0.000 0.282 188 G C -0.807 174.341 174.900 0.413 0.000 1.248 188 G CA -0.382 44.841 45.100 0.205 0.000 0.822 188 G HN 0.837 nan 8.290 nan 0.000 0.579 189 W N 1.875 123.229 121.300 0.089 0.000 1.504 189 W HA 0.446 5.106 4.660 -0.000 0.000 0.313 189 W C -0.492 176.052 176.519 0.041 0.000 0.936 189 W CA -0.527 56.864 57.345 0.077 0.000 1.471 189 W CB 0.457 29.953 29.460 0.060 0.000 1.627 189 W HN 0.823 nan 8.180 nan 0.000 0.408 190 R N -0.301 120.158 120.500 -0.068 0.000 2.781 190 R HA 0.848 5.188 4.340 -0.000 0.000 0.269 190 R C -0.424 175.792 176.300 -0.140 0.000 1.025 190 R CA -0.978 55.066 56.100 -0.093 0.000 0.914 190 R CB 0.610 30.907 30.300 -0.004 0.000 1.236 190 R HN 0.068 nan 8.270 nan 0.000 0.465 191 R N 0.813 121.243 120.500 -0.118 0.000 2.582 191 R HA 0.669 5.009 4.340 -0.000 0.000 0.271 191 R C 0.381 176.635 176.300 -0.077 0.000 1.078 191 R CA 0.111 56.146 56.100 -0.108 0.000 1.127 191 R CB -0.129 30.116 30.300 -0.093 0.000 1.038 191 R HN 0.834 nan 8.270 nan 0.000 0.500 192 A N 1.113 123.889 122.820 -0.073 0.000 2.346 192 A HA 0.573 4.893 4.320 -0.000 0.000 0.252 192 A C 0.267 177.819 177.584 -0.052 0.000 1.089 192 A CA -0.499 51.502 52.037 -0.059 0.000 0.797 192 A CB 0.278 19.246 19.000 -0.054 0.000 1.047 192 A HN 0.767 nan 8.150 nan 0.000 0.494 193 L N 1.249 122.442 121.223 -0.051 0.000 2.360 193 L HA 0.178 4.517 4.340 -0.000 0.000 0.276 193 L C -0.070 176.773 176.870 -0.045 0.000 1.121 193 L CA -0.074 54.737 54.840 -0.049 0.000 0.845 193 L CB 0.326 42.350 42.059 -0.058 0.000 1.143 193 L HN 0.570 nan 8.230 nan 0.000 0.452 194 L N 3.626 124.823 121.223 -0.042 0.000 2.466 194 L HA 0.098 4.438 4.340 -0.000 0.000 0.257 194 L C 1.489 178.338 176.870 -0.036 0.000 1.189 194 L CA -0.675 54.142 54.840 -0.037 0.000 0.813 194 L CB 0.661 42.697 42.059 -0.038 0.000 1.118 194 L HN 0.562 nan 8.230 nan 0.000 0.471 195 I N 1.259 121.810 120.570 -0.031 0.000 2.208 195 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 195 I C 2.884 178.985 176.117 -0.028 0.000 1.097 195 I CA 1.976 63.259 61.300 -0.027 0.000 1.363 195 I CB -1.358 36.629 38.000 -0.022 0.000 1.051 195 I HN 0.898 nan 8.210 nan 0.000 0.413 196 E N 0.859 121.041 120.200 -0.030 0.000 2.110 196 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 196 E C 1.762 178.346 176.600 -0.028 0.000 0.988 196 E CA 1.763 58.146 56.400 -0.028 0.000 0.804 196 E CB -0.700 28.983 29.700 -0.030 0.000 0.745 196 E HN 0.527 nan 8.360 nan 0.000 0.458 197 D N 0.049 120.430 120.400 -0.031 0.000 2.117 197 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 197 D C 2.085 178.364 176.300 -0.035 0.000 0.982 197 D CA 0.948 54.929 54.000 -0.033 0.000 0.828 197 D CB -0.228 40.551 40.800 -0.036 0.000 0.967 197 D HN 0.525 nan 8.370 nan 0.000 0.464 198 I N 0.977 121.524 120.570 -0.039 0.000 2.163 198 I HA -0.268 3.901 4.170 -0.000 0.000 0.243 198 I C 2.495 178.593 176.117 -0.032 0.000 1.085 198 I CA 1.085 62.359 61.300 -0.044 0.000 1.347 198 I CB -0.209 37.761 38.000 -0.049 0.000 1.044 198 I HN -0.044 nan 8.210 nan 0.000 0.408 199 K N 1.076 121.461 120.400 -0.025 0.000 2.063 199 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 199 K C 2.325 178.915 176.600 -0.017 0.000 1.048 199 K CA 2.010 58.286 56.287 -0.017 0.000 0.928 199 K CB -0.062 32.429 32.500 -0.015 0.000 0.713 199 K HN 0.411 nan 8.250 nan 0.000 0.442 200 S N 0.535 116.224 115.700 -0.020 0.000 2.383 200 S HA -0.130 4.339 4.470 -0.000 0.000 0.227 200 S C 2.014 176.603 174.600 -0.017 0.000 1.026 200 S CA 1.082 59.271 58.200 -0.017 0.000 0.981 200 S CB -0.522 62.666 63.200 -0.019 0.000 0.818 200 S HN 0.332 nan 8.310 nan 0.000 0.472 201 I N 1.388 121.944 120.570 -0.022 0.000 2.179 201 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 201 I C 2.514 178.621 176.117 -0.017 0.000 1.088 201 I CA 1.067 62.354 61.300 -0.023 0.000 1.357 201 I CB -0.508 37.472 38.000 -0.033 0.000 1.051 201 I HN 0.208 nan 8.210 nan 0.000 0.409 202 V N 0.812 120.717 119.914 -0.016 0.000 2.295 202 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 202 V C 2.092 178.184 176.094 -0.004 0.000 1.049 202 V CA 2.076 64.372 62.300 -0.008 0.000 1.024 202 V CB -0.696 31.123 31.823 -0.006 0.000 0.648 202 V HN 0.397 nan 8.190 nan 0.000 0.447 203 D N -0.737 119.659 120.400 -0.006 0.000 2.149 203 D HA -0.187 4.452 4.640 -0.000 0.000 0.198 203 D C 2.167 178.464 176.300 -0.004 0.000 0.990 203 D CA 1.681 55.679 54.000 -0.004 0.000 0.839 203 D CB -0.631 40.165 40.800 -0.005 0.000 0.948 203 D HN 0.545 nan 8.370 nan 0.000 0.460 204 C N 0.332 119.628 119.300 -0.007 0.000 2.436 204 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 204 C C 2.825 177.811 174.990 -0.006 0.000 1.241 204 C CA 0.652 59.665 59.018 -0.007 0.000 1.721 204 C CB -0.927 26.807 27.740 -0.010 0.000 2.043 204 C HN 0.130 nan 8.230 nan 0.000 0.472 205 V N 1.721 121.632 119.914 -0.005 0.000 2.295 205 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 205 V C 2.695 178.789 176.094 0.001 0.000 1.049 205 V CA 2.097 64.396 62.300 -0.002 0.000 1.024 205 V CB -0.693 31.130 31.823 0.001 0.000 0.648 205 V HN 0.499 nan 8.190 nan 0.000 0.447 206 K N 0.251 120.653 120.400 0.002 0.000 2.283 206 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 206 K C 1.874 178.476 176.600 0.002 0.000 1.048 206 K CA 1.230 57.519 56.287 0.004 0.000 0.948 206 K CB -0.653 31.851 32.500 0.006 0.000 0.742 206 K HN 0.494 nan 8.250 nan 0.000 0.458 207 N N 0.951 119.651 118.700 0.000 0.000 2.331 207 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 207 N C 1.434 176.944 175.510 -0.001 0.000 1.019 207 N CA 0.627 53.677 53.050 -0.001 0.000 0.881 207 N CB 0.170 38.655 38.487 -0.002 0.000 0.972 207 N HN -0.019 nan 8.380 nan 0.000 0.435 208 I N -0.110 120.459 120.570 -0.002 0.000 2.270 208 I HA 0.041 4.211 4.170 -0.000 0.000 0.239 208 I C 0.217 176.333 176.117 -0.001 0.000 1.080 208 I CA 1.063 62.362 61.300 -0.002 0.000 1.383 208 I CB -0.562 37.435 38.000 -0.004 0.000 1.097 208 I HN 0.099 nan 8.210 nan 0.000 0.420 209 R N 0.323 120.824 120.500 0.000 0.000 2.518 209 R HA 0.321 4.660 4.340 -0.000 0.000 0.296 209 R C 0.809 177.111 176.300 0.005 0.000 1.080 209 R CA -0.043 56.059 56.100 0.002 0.000 0.922 209 R CB 1.453 31.754 30.300 0.001 0.000 1.184 209 R HN 0.037 nan 8.270 nan 0.000 0.445 210 K N 1.905 122.308 120.400 0.005 0.000 2.360 210 K HA -0.135 4.185 4.320 -0.000 0.000 0.201 210 K C 1.026 177.632 176.600 0.010 0.000 1.046 210 K CA 1.962 58.254 56.287 0.008 0.000 0.945 210 K CB -0.440 32.065 32.500 0.007 0.000 0.750 210 K HN 0.745 nan 8.250 nan 0.000 0.464 211 D N -0.576 119.829 120.400 0.009 0.000 2.355 211 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 211 D C 0.450 176.757 176.300 0.012 0.000 1.004 211 D CA -0.171 53.835 54.000 0.010 0.000 0.880 211 D CB -0.300 40.505 40.800 0.008 0.000 0.911 211 D HN 0.517 nan 8.370 nan 0.000 0.528 212 I N 2.013 122.590 120.570 0.012 0.000 2.598 212 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 212 I C 0.624 176.756 176.117 0.025 0.000 1.140 212 I CA -0.366 60.943 61.300 0.016 0.000 1.420 212 I CB 0.721 38.729 38.000 0.013 0.000 1.387 212 I HN -0.163 nan 8.210 nan 0.000 0.553 213 I N 6.534 127.123 120.570 0.031 0.000 2.517 213 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 213 I C 0.074 176.236 176.117 0.075 0.000 1.106 213 I CA 0.021 61.349 61.300 0.046 0.000 1.402 213 I CB 0.285 38.307 38.000 0.035 0.000 1.399 213 I HN 0.577 nan 8.210 nan 0.000 0.535 214 C N 8.042 127.389 119.300 0.078 0.000 2.225 214 C HA 0.313 4.773 4.460 -0.000 0.000 0.328 214 C C 0.181 175.255 174.990 0.140 0.000 1.187 214 C CA -0.623 58.445 59.018 0.084 0.000 1.665 214 C CB -0.846 26.917 27.740 0.038 0.000 2.253 214 C HN 0.536 nan 8.230 nan 0.000 0.497 215 F N 4.394 124.342 119.950 -0.003 0.000 2.427 215 F HA 0.699 5.226 4.527 -0.000 0.000 0.346 215 F C -0.452 175.329 175.800 -0.031 0.000 1.120 215 F CA -0.771 57.227 58.000 -0.004 0.000 1.033 215 F CB 0.987 40.010 39.000 0.037 0.000 1.126 215 F HN 0.315 nan 8.300 nan 0.000 0.462 216 V N 5.526 125.034 119.914 -0.676 0.000 2.448 216 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 216 V C -0.710 174.863 176.094 -0.867 0.000 1.025 216 V CA -0.931 60.974 62.300 -0.659 0.000 0.859 216 V CB 1.489 33.114 31.823 -0.331 0.000 0.988 216 V HN 0.669 nan 8.190 nan 0.000 0.431 217 D N 3.779 123.753 120.400 -0.711 0.000 2.344 217 D HA 0.047 4.687 4.640 -0.000 0.000 0.253 217 D C 0.628 176.755 176.300 -0.288 0.000 1.255 217 D CA 0.232 53.968 54.000 -0.440 0.000 0.894 217 D CB 0.689 41.385 40.800 -0.174 0.000 1.067 217 D HN 0.511 nan 8.370 nan 0.000 0.492 218 N N 2.552 121.097 118.700 -0.258 0.000 2.270 218 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 218 N C -0.443 175.029 175.510 -0.063 0.000 1.117 218 N CA -0.325 52.645 53.050 -0.134 0.000 0.845 218 N CB -0.063 38.369 38.487 -0.092 0.000 0.980 218 N HN 0.356 nan 8.380 nan 0.000 0.486 219 C N 0.923 120.158 119.300 -0.107 0.000 2.563 219 C HA -0.079 4.381 4.460 -0.000 0.000 0.411 219 C C 0.746 175.749 174.990 0.022 0.000 1.386 219 C CA 0.451 59.384 59.018 -0.141 0.000 1.703 219 C CB -1.867 25.725 27.740 -0.246 0.000 2.596 219 C HN 0.749 nan 8.230 nan 0.000 0.605 220 Y N -0.162 120.135 120.300 -0.006 0.000 4.897 220 Y HA -0.277 4.273 4.550 -0.000 0.000 0.263 220 Y C 1.812 177.713 175.900 0.002 0.000 0.945 220 Y CA 1.224 59.325 58.100 0.002 0.000 1.858 220 Y CB -1.896 36.553 38.460 -0.018 0.000 1.296 220 Y HN 0.827 nan 8.280 nan 0.000 0.490 221 G N -0.373 108.491 108.800 0.107 0.000 2.986 221 G HA2 0.205 4.165 3.960 -0.000 0.000 0.213 221 G HA3 0.205 4.165 3.960 -0.000 0.000 0.213 221 G C 0.125 175.031 174.900 0.009 0.000 1.156 221 G CA -0.051 45.082 45.100 0.055 0.000 0.763 221 G HN 0.317 nan 8.290 nan 0.000 0.547 222 E N 0.601 120.787 120.200 -0.022 0.000 2.417 222 E HA 0.391 4.741 4.350 -0.000 0.000 0.261 222 E C -0.154 176.343 176.600 -0.172 0.000 1.000 222 E CA -0.079 56.178 56.400 -0.238 0.000 0.919 222 E CB 0.089 29.604 29.700 -0.307 0.000 0.955 222 E HN 0.216 nan 8.360 nan 0.000 0.455 226 T N -1.492 113.058 114.554 -0.007 0.000 3.055 226 T HA 0.205 4.555 4.350 -0.000 0.000 0.265 226 T C 0.773 175.494 174.700 0.035 0.000 1.111 226 T CA 0.689 62.790 62.100 0.002 0.000 1.118 226 T CB 0.171 68.806 68.868 -0.388 0.000 0.909 226 T HN 0.145 nan 8.240 nan 0.000 0.501 227 K N 0.937 121.334 120.400 -0.004 0.000 2.156 227 K HA 0.531 4.850 4.320 -0.000 0.000 0.250 227 K C -0.270 176.349 176.600 0.032 0.000 0.955 227 K CA -0.829 55.470 56.287 0.020 0.000 0.855 227 K CB 1.395 33.890 32.500 -0.008 0.000 1.101 227 K HN 0.101 nan 8.250 nan 0.000 0.434 228 E N 0.990 121.229 120.200 0.065 0.000 2.281 228 E HA 0.217 4.567 4.350 -0.000 0.000 0.257 228 E C -2.005 174.646 176.600 0.084 0.000 0.971 228 E CA -2.185 54.276 56.400 0.103 0.000 0.839 228 E CB 0.975 30.833 29.700 0.262 0.000 1.238 228 E HN 0.216 nan 8.360 nan 0.000 0.412 229 P HA -0.114 nan 4.420 nan 0.000 0.220 229 P C 1.115 178.434 177.300 0.031 0.000 1.148 229 P CA 1.697 64.805 63.100 0.014 0.000 0.803 229 P CB 0.019 31.697 31.700 -0.037 0.000 0.782 230 T N -4.096 110.500 114.554 0.070 0.000 3.007 230 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 230 T C 1.237 175.988 174.700 0.084 0.000 1.107 230 T CA 1.049 63.198 62.100 0.081 0.000 1.118 230 T CB -0.764 68.180 68.868 0.127 0.000 0.889 230 T HN 0.076 nan 8.240 nan 0.000 0.506 231 D N 1.495 121.946 120.400 0.085 0.000 2.355 231 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 231 D C 1.427 177.750 176.300 0.037 0.000 1.004 231 D CA 0.583 54.622 54.000 0.065 0.000 0.880 231 D CB 0.515 41.353 40.800 0.064 0.000 0.911 231 D HN 0.576 nan 8.370 nan 0.000 0.528 232 V N -3.711 116.220 119.914 0.028 0.000 2.915 232 V HA 0.661 4.781 4.120 -0.000 0.000 0.364 232 V C 1.017 177.118 176.094 0.011 0.000 1.354 232 V CA 0.035 62.343 62.300 0.013 0.000 1.213 232 V CB 0.408 32.231 31.823 0.001 0.000 1.268 232 V HN 0.111 nan 8.190 nan 0.000 0.557 233 G N -0.068 108.744 108.800 0.020 0.000 2.176 233 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.232 233 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.232 233 G C 0.481 175.394 174.900 0.021 0.000 0.986 233 G CA 0.050 45.162 45.100 0.019 0.000 0.643 233 G HN 1.829 nan 8.290 nan 0.000 0.522 234 A N 0.454 123.285 122.820 0.018 0.000 2.488 234 A HA 0.521 4.840 4.320 -0.000 0.000 0.249 234 A C 1.187 178.794 177.584 0.037 0.000 1.083 234 A CA 0.810 52.858 52.037 0.018 0.000 0.768 234 A CB 0.271 19.266 19.000 -0.008 0.000 1.017 234 A HN 0.244 nan 8.150 nan 0.000 0.496 235 D N 0.210 120.642 120.400 0.053 0.000 2.234 235 D HA 0.080 4.720 4.640 -0.000 0.000 0.205 235 D C -0.099 176.244 176.300 0.071 0.000 0.962 235 D CA 1.218 55.253 54.000 0.057 0.000 0.855 235 D CB 0.173 41.007 40.800 0.057 0.000 0.951 235 D HN 0.355 nan 8.370 nan 0.000 0.500 236 L N 0.491 121.782 121.223 0.112 0.000 2.549 236 L HA 0.343 4.682 4.340 -0.000 0.000 0.259 236 L C -1.569 175.411 176.870 0.184 0.000 0.934 236 L CA -0.778 54.155 54.840 0.154 0.000 0.865 236 L CB 2.110 44.285 42.059 0.193 0.000 1.352 236 L HN -0.086 nan 8.230 nan 0.000 0.410 237 I N 1.217 121.815 120.570 0.047 0.000 2.892 237 I HA 1.051 5.221 4.170 -0.000 0.000 0.306 237 I C -0.903 175.125 176.117 -0.148 0.000 1.078 237 I CA -0.707 60.517 61.300 -0.127 0.000 1.032 237 I CB 2.237 40.096 38.000 -0.234 0.000 1.229 237 I HN 0.789 nan 8.210 nan 0.000 0.435 238 A N 2.328 124.960 122.820 -0.312 0.000 2.498 238 A HA 1.009 5.329 4.320 -0.000 0.000 0.298 238 A C -0.491 176.661 177.584 -0.720 0.000 1.075 238 A CA -0.170 51.572 52.037 -0.490 0.000 0.714 238 A CB 1.626 20.573 19.000 -0.088 0.000 1.299 238 A HN 1.376 nan 8.150 nan 0.000 0.407 239 G N -0.774 107.400 108.800 -1.045 0.000 2.600 239 G HA2 0.590 4.549 3.960 -0.000 0.000 0.293 239 G HA3 0.590 4.549 3.960 -0.000 0.000 0.293 239 G C -1.054 173.666 174.900 -0.300 0.000 1.408 239 G CA 0.306 45.051 45.100 -0.591 0.000 0.782 239 G HN 1.378 nan 8.290 nan 0.000 0.482 240 S N -0.972 114.698 115.700 -0.051 0.000 2.509 240 S HA 0.480 4.950 4.470 -0.000 0.000 0.297 240 S C 1.105 175.802 174.600 0.162 0.000 1.118 240 S CA -0.803 57.414 58.200 0.028 0.000 1.074 240 S CB 1.039 64.214 63.200 -0.041 0.000 1.038 240 S HN 0.466 nan 8.310 nan 0.000 0.498 241 L N 4.683 126.019 121.223 0.189 0.000 2.599 241 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 241 L C 1.481 178.434 176.870 0.139 0.000 1.141 241 L CA 0.591 55.552 54.840 0.203 0.000 0.877 241 L CB -0.442 41.742 42.059 0.208 0.000 1.009 241 L HN 0.765 nan 8.230 nan 0.000 0.447 242 I N -3.918 116.711 120.570 0.097 0.000 3.904 242 I HA 0.150 4.320 4.170 -0.000 0.000 0.333 242 I C 0.763 176.908 176.117 0.047 0.000 1.361 242 I CA -0.180 61.168 61.300 0.080 0.000 1.116 242 I CB 0.021 38.068 38.000 0.078 0.000 1.028 242 I HN 0.030 nan 8.210 nan 0.000 0.398 243 K N 0.664 121.073 120.400 0.015 0.000 2.247 243 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 243 K C 0.536 177.163 176.600 0.044 0.000 1.034 243 K CA -0.712 55.548 56.287 -0.046 0.000 1.129 243 K CB 0.145 32.481 32.500 -0.274 0.000 1.646 243 K HN -0.144 nan 8.250 nan 0.000 0.738 244 N N 1.302 120.030 118.700 0.047 0.000 2.049 244 N HA -0.235 4.504 4.740 -0.000 0.000 0.198 244 N C 1.643 177.256 175.510 0.172 0.000 1.030 244 N CA 1.444 54.567 53.050 0.122 0.000 0.870 244 N CB -0.402 38.163 38.487 0.130 0.000 1.045 244 N HN 0.379 nan 8.380 nan 0.000 0.434 245 I N -0.071 120.596 120.570 0.162 0.000 2.830 245 I HA -0.047 4.122 4.170 -0.000 0.000 0.263 245 I C 1.674 177.909 176.117 0.197 0.000 1.230 245 I CA 0.656 62.069 61.300 0.188 0.000 1.480 245 I CB -0.151 37.874 38.000 0.041 0.000 1.095 245 I HN 0.184 nan 8.210 nan 0.000 0.455 246 G N -0.276 108.630 108.800 0.177 0.000 2.848 246 G HA2 0.040 4.000 3.960 -0.000 0.000 0.208 246 G HA3 0.040 4.000 3.960 -0.000 0.000 0.208 246 G C 1.343 176.326 174.900 0.140 0.000 1.152 246 G CA 0.369 45.569 45.100 0.166 0.000 0.789 246 G HN 0.582 nan 8.290 nan 0.000 0.531 247 G N -0.623 108.255 108.800 0.130 0.000 2.233 247 G HA2 0.118 4.077 3.960 -0.000 0.000 0.270 247 G HA3 0.118 4.077 3.960 -0.000 0.000 0.270 247 G C 1.361 176.314 174.900 0.088 0.000 1.011 247 G CA 1.106 46.266 45.100 0.099 0.000 0.762 247 G HN 1.828 nan 8.290 nan 0.000 0.511 248 G N -0.964 107.895 108.800 0.098 0.000 2.205 248 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 248 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 248 G C 1.184 176.129 174.900 0.074 0.000 0.980 248 G CA 1.350 46.506 45.100 0.093 0.000 0.632 248 G HN 1.990 nan 8.290 nan 0.000 0.533 249 I N -2.340 118.272 120.570 0.070 0.000 4.323 249 I HA 0.754 4.924 4.170 -0.000 0.000 0.328 249 I C 1.241 177.402 176.117 0.073 0.000 1.310 249 I CA 0.361 61.692 61.300 0.051 0.000 1.186 249 I CB 0.342 38.355 38.000 0.022 0.000 1.130 249 I HN 0.415 nan 8.210 nan 0.000 0.411 250 A N 4.063 126.943 122.820 0.099 0.000 2.492 250 A HA 0.345 4.665 4.320 -0.000 0.000 0.254 250 A C -1.398 176.246 177.584 0.100 0.000 1.091 250 A CA -0.812 51.291 52.037 0.109 0.000 0.768 250 A CB -0.421 18.662 19.000 0.138 0.000 1.028 250 A HN 0.317 nan 8.150 nan 0.000 0.498 251 P HA 0.081 nan 4.420 nan 0.000 0.235 251 P C 0.455 177.801 177.300 0.076 0.000 1.177 251 P CA 0.969 64.116 63.100 0.079 0.000 0.785 251 P CB 0.504 32.243 31.700 0.064 0.000 0.885 252 T N -2.836 111.772 114.554 0.089 0.000 2.654 252 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 252 T C -1.241 173.538 174.700 0.131 0.000 1.656 252 T CA 0.466 62.623 62.100 0.095 0.000 0.971 252 T CB 0.846 69.749 68.868 0.058 0.000 1.811 252 T HN 0.291 nan 8.240 nan 0.000 0.483 253 G N -0.788 108.112 108.800 0.165 0.000 2.603 253 G HA2 0.465 4.425 3.960 -0.000 0.000 0.686 253 G HA3 0.465 4.425 3.960 -0.000 0.000 0.686 253 G C -0.150 174.901 174.900 0.252 0.000 1.286 253 G CA -0.060 45.182 45.100 0.237 0.000 0.871 253 G HN 1.755 nan 8.290 nan 0.000 0.568 254 G N -1.474 107.531 108.800 0.343 0.000 2.727 254 G HA2 1.059 5.018 3.960 -0.000 0.000 0.289 254 G HA3 1.059 5.018 3.960 -0.000 0.000 0.289 254 G C -1.068 173.943 174.900 0.184 0.000 1.418 254 G CA 0.319 45.496 45.100 0.129 0.000 0.818 254 G HN 2.191 nan 8.290 nan 0.000 0.486 255 Y N -1.677 118.542 120.300 -0.134 0.000 2.588 255 Y HA 0.859 5.409 4.550 -0.000 0.000 0.343 255 Y C -1.726 174.073 175.900 -0.168 0.000 1.065 255 Y CA -1.679 56.358 58.100 -0.105 0.000 1.038 255 Y CB 1.611 40.056 38.460 -0.026 0.000 1.297 255 Y HN 0.502 nan 8.280 nan 0.000 0.467 256 L N 2.348 123.531 121.223 -0.066 0.000 2.409 256 L HA 0.970 5.310 4.340 -0.000 0.000 0.262 256 L C -0.842 176.066 176.870 0.062 0.000 0.992 256 L CA -0.922 53.841 54.840 -0.128 0.000 0.817 256 L CB 2.495 44.484 42.059 -0.117 0.000 1.350 256 L HN 1.008 nan 8.230 nan 0.000 0.411 257 A N 0.708 123.524 122.820 -0.006 0.000 2.422 257 A HA 1.018 5.338 4.320 -0.000 0.000 0.302 257 A C -0.258 177.327 177.584 0.001 0.000 1.041 257 A CA 0.177 52.223 52.037 0.015 0.000 0.708 257 A CB 1.771 20.717 19.000 -0.090 0.000 1.257 257 A HN 0.998 nan 8.150 nan 0.000 0.414 258 G N -0.261 108.563 108.800 0.040 0.000 2.360 258 G HA2 0.578 4.538 3.960 -0.000 0.000 0.276 258 G HA3 0.578 4.538 3.960 -0.000 0.000 0.276 258 G C -0.129 174.795 174.900 0.041 0.000 1.256 258 G CA 0.354 45.479 45.100 0.041 0.000 0.890 258 G HN 1.713 nan 8.290 nan 0.000 0.486 259 T N -0.862 113.712 114.554 0.033 0.000 2.898 259 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 259 T C 1.362 176.072 174.700 0.016 0.000 1.049 259 T CA 0.756 62.873 62.100 0.028 0.000 1.095 259 T CB 1.723 70.606 68.868 0.025 0.000 0.976 259 T HN 0.803 nan 8.240 nan 0.000 0.539 260 K N 0.819 121.229 120.400 0.016 0.000 2.074 260 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 260 K C 1.769 178.366 176.600 -0.005 0.000 1.048 260 K CA 2.079 58.368 56.287 0.004 0.000 0.926 260 K CB -0.360 32.146 32.500 0.009 0.000 0.713 260 K HN 0.813 nan 8.250 nan 0.000 0.444 261 D N -0.180 120.224 120.400 0.006 0.000 2.097 261 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 261 D C 1.734 178.033 176.300 -0.003 0.000 0.989 261 D CA 1.343 55.349 54.000 0.010 0.000 0.827 261 D CB -0.114 40.697 40.800 0.018 0.000 0.966 261 D HN 0.300 nan 8.370 nan 0.000 0.456 262 C N 0.313 119.608 119.300 -0.007 0.000 2.425 262 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 262 C C 2.652 177.615 174.990 -0.045 0.000 1.280 262 C CA -0.067 58.937 59.018 -0.024 0.000 1.744 262 C CB -0.877 26.854 27.740 -0.014 0.000 1.989 262 C HN 0.446 nan 8.230 nan 0.000 0.491 263 I N 1.052 121.597 120.570 -0.040 0.000 2.252 263 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 263 I C 2.470 178.515 176.117 -0.119 0.000 1.102 263 I CA 1.629 62.895 61.300 -0.058 0.000 1.385 263 I CB -1.346 36.634 38.000 -0.034 0.000 1.064 263 I HN 0.506 nan 8.210 nan 0.000 0.414 264 E N 0.786 120.903 120.200 -0.139 0.000 2.077 264 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 264 E C 2.144 178.521 176.600 -0.372 0.000 0.989 264 E CA 1.090 57.312 56.400 -0.296 0.000 0.800 264 E CB -0.032 29.560 29.700 -0.180 0.000 0.746 264 E HN 0.438 nan 8.360 nan 0.000 0.452 265 K N 0.141 120.483 120.400 -0.097 0.000 2.097 265 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 265 K C 2.256 178.851 176.600 -0.007 0.000 1.049 265 K CA 1.534 57.847 56.287 0.044 0.000 0.933 265 K CB -0.119 32.412 32.500 0.051 0.000 0.717 265 K HN 0.058 nan 8.250 nan 0.000 0.442 266 T N 0.794 115.308 114.554 -0.067 0.000 2.746 266 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 266 T C 2.105 176.774 174.700 -0.052 0.000 1.039 266 T CA 1.747 63.822 62.100 -0.042 0.000 1.142 266 T CB -0.291 68.549 68.868 -0.046 0.000 0.866 266 T HN 0.395 nan 8.240 nan 0.000 0.444 267 S N 0.956 116.550 115.700 -0.177 0.000 2.399 267 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 267 S C 1.770 176.261 174.600 -0.181 0.000 1.022 267 S CA 0.954 59.014 58.200 -0.234 0.000 0.983 267 S CB -0.849 62.133 63.200 -0.364 0.000 0.803 267 S HN 0.519 nan 8.310 nan 0.000 0.480 268 Y N 1.887 122.163 120.300 -0.039 0.000 2.509 268 Y HA 0.237 4.787 4.550 -0.000 0.000 0.293 268 Y C 2.660 178.531 175.900 -0.048 0.000 1.133 268 Y CA 0.582 58.654 58.100 -0.046 0.000 1.283 268 Y CB -0.524 37.912 38.460 -0.041 0.000 1.001 268 Y HN 0.297 nan 8.280 nan 0.000 0.555 269 R N 0.306 120.861 120.500 0.093 0.000 2.112 269 R HA -0.015 4.325 4.340 -0.000 0.000 0.216 269 R C 1.914 178.233 176.300 0.033 0.000 1.080 269 R CA 0.714 56.838 56.100 0.039 0.000 0.996 269 R CB -0.958 29.377 30.300 0.058 0.000 0.902 269 R HN 0.264 nan 8.270 nan 0.000 0.449 270 L N 0.624 121.859 121.223 0.020 0.000 2.012 270 L HA -0.082 4.257 4.340 -0.000 0.000 0.210 270 L C 1.488 178.327 176.870 -0.053 0.000 1.073 270 L CA 2.522 57.336 54.840 -0.043 0.000 0.748 270 L CB -0.832 41.098 42.059 -0.216 0.000 0.891 270 L HN 0.581 nan 8.230 nan 0.000 0.431 271 T N -3.143 111.381 114.554 -0.050 0.000 2.090 271 T HA 0.553 4.902 4.350 -0.000 0.000 0.179 271 T C 0.252 174.957 174.700 0.009 0.000 0.687 271 T CA 0.480 62.560 62.100 -0.033 0.000 1.523 271 T CB -0.120 68.711 68.868 -0.061 0.000 3.135 271 T HN 0.314 nan 8.240 nan 0.000 0.403 272 V N -2.429 117.511 119.914 0.044 0.000 3.147 272 V HA 0.714 4.833 4.120 -0.000 0.000 0.306 272 V C -3.363 172.776 176.094 0.074 0.000 1.209 272 V CA -3.002 59.319 62.300 0.035 0.000 1.023 272 V CB 1.253 33.072 31.823 -0.008 0.000 1.059 272 V HN 0.449 nan 8.190 nan 0.000 0.435 273 P HA 0.340 nan 4.420 nan 0.000 0.262 273 P C 1.009 178.166 177.300 -0.238 0.000 1.182 273 P CA 2.199 65.096 63.100 -0.338 0.000 0.761 273 P CB 0.689 32.206 31.700 -0.304 0.000 0.795 274 G N 2.557 111.173 108.800 -0.308 0.000 2.234 274 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 274 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 274 G C 0.674 175.592 174.900 0.030 0.000 0.997 274 G CA 0.051 45.089 45.100 -0.104 0.000 0.623 274 G HN 0.440 nan 8.290 nan 0.000 0.514 275 I N 0.449 121.084 120.570 0.108 0.000 3.345 275 I HA 0.354 4.524 4.170 -0.000 0.000 0.258 275 I C 2.361 178.542 176.117 0.107 0.000 1.134 275 I CA 1.962 63.300 61.300 0.063 0.000 1.457 275 I CB -1.308 36.693 38.000 0.001 0.000 1.425 275 I HN 1.093 nan 8.210 nan 0.000 0.461 276 G N 1.516 110.426 108.800 0.184 0.000 2.596 276 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.295 276 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.295 276 G C 0.933 175.739 174.900 -0.156 0.000 1.240 276 G CA 0.315 45.353 45.100 -0.103 0.000 0.985 276 G HN 0.584 nan 8.290 nan 0.000 0.555 277 G N -0.247 108.431 108.800 -0.203 0.000 3.088 277 G HA2 0.379 4.339 3.960 -0.000 0.000 0.212 277 G HA3 0.379 4.339 3.960 -0.000 0.000 0.212 277 G C 1.206 176.027 174.900 -0.131 0.000 1.173 277 G CA 1.247 46.241 45.100 -0.177 0.000 0.779 277 G HN 0.563 nan 8.290 nan 0.000 0.540 278 E N -0.145 119.995 120.200 -0.100 0.000 2.152 278 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 278 E C 0.702 177.255 176.600 -0.080 0.000 0.983 278 E CA 0.350 56.706 56.400 -0.075 0.000 0.818 278 E CB 0.042 29.707 29.700 -0.057 0.000 0.758 278 E HN 0.324 nan 8.360 nan 0.000 0.467 279 C N -0.113 119.129 119.300 -0.098 0.000 2.454 279 C HA 0.799 5.259 4.460 -0.000 0.000 0.336 279 C C 0.623 175.541 174.990 -0.120 0.000 1.189 279 C CA -0.078 58.894 59.018 -0.077 0.000 1.877 279 C CB 1.252 28.947 27.740 -0.075 0.000 2.348 279 C HN 0.481 nan 8.230 nan 0.000 0.508 280 G N 2.320 111.075 108.800 -0.075 0.000 2.789 280 G HA2 0.236 4.196 3.960 -0.000 0.000 0.353 280 G HA3 0.236 4.196 3.960 -0.000 0.000 0.353 280 G C -0.573 174.286 174.900 -0.068 0.000 1.220 280 G CA -0.140 44.887 45.100 -0.122 0.000 1.204 280 G HN 1.053 nan 8.290 nan 0.000 0.574 281 S N 0.663 116.290 115.700 -0.122 0.000 2.614 281 S HA 0.690 5.159 4.470 -0.000 0.000 0.265 281 S C 1.378 175.678 174.600 -0.500 0.000 1.303 281 S CA 0.352 58.410 58.200 -0.235 0.000 1.000 281 S CB 1.688 64.760 63.200 -0.214 0.000 0.935 281 S HN 1.770 nan 8.310 nan 0.000 0.551 282 T N -2.832 111.503 114.554 -0.365 0.000 3.145 282 T HA 0.275 4.625 4.350 -0.000 0.000 0.255 282 T C 0.074 174.682 174.700 -0.154 0.000 1.039 282 T CA -0.476 61.456 62.100 -0.280 0.000 0.928 282 T CB -1.105 67.749 68.868 -0.025 0.000 1.029 282 T HN 0.637 nan 8.240 nan 0.000 0.554 283 F N 1.143 121.098 119.950 0.007 0.000 3.048 283 F HA -0.170 4.356 4.527 -0.000 0.000 0.287 283 F C 1.605 177.413 175.800 0.013 0.000 0.796 283 F CA 0.766 58.762 58.000 -0.008 0.000 1.111 283 F CB -2.245 36.723 39.000 -0.053 0.000 1.320 283 F HN 0.635 nan 8.300 nan 0.000 0.430 284 G N -0.879 108.009 108.800 0.147 0.000 2.159 284 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.256 284 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.256 284 G C 0.539 175.510 174.900 0.118 0.000 0.977 284 G CA 0.518 45.690 45.100 0.120 0.000 0.652 284 G HN 1.688 nan 8.290 nan 0.000 0.531 285 V N -2.097 117.902 119.914 0.142 0.000 3.376 285 V HA 0.556 4.676 4.120 -0.000 0.000 0.313 285 V C 1.939 178.110 176.094 0.129 0.000 1.393 285 V CA 0.915 63.287 62.300 0.121 0.000 1.125 285 V CB 0.366 32.265 31.823 0.127 0.000 1.037 285 V HN 0.477 nan 8.190 nan 0.000 0.440 286 V N 1.181 121.191 119.914 0.159 0.000 2.427 286 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 286 V C 2.779 179.057 176.094 0.308 0.000 1.051 286 V CA 2.672 65.103 62.300 0.219 0.000 1.048 286 V CB -0.343 31.652 31.823 0.287 0.000 0.666 286 V HN 0.719 nan 8.190 nan 0.000 0.456 287 R N 0.667 121.276 120.500 0.182 0.000 2.091 287 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 287 R C 1.569 177.864 176.300 -0.009 0.000 1.136 287 R CA 1.360 57.400 56.100 -0.101 0.000 0.959 287 R CB -0.306 29.711 30.300 -0.471 0.000 0.856 287 R HN 0.736 nan 8.270 nan 0.000 0.437 291 Q N 0.997 121.020 119.800 0.372 0.000 2.124 291 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 291 Q C 2.193 178.329 176.000 0.228 0.000 0.977 291 Q CA 1.871 57.808 55.803 0.224 0.000 0.850 291 Q CB -0.328 28.442 28.738 0.054 0.000 0.901 291 Q HN 0.604 nan 8.270 nan 0.000 0.429 292 G N 1.144 110.064 108.800 0.201 0.000 2.440 292 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 292 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 292 G C 1.317 176.330 174.900 0.188 0.000 1.154 292 G CA 0.917 46.118 45.100 0.168 0.000 0.767 292 G HN 0.385 nan 8.290 nan 0.000 0.552 293 L N -0.376 121.006 121.223 0.265 0.000 2.017 293 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 293 L C 2.444 179.427 176.870 0.188 0.000 1.073 293 L CA 1.747 56.727 54.840 0.234 0.000 0.745 293 L CB -0.746 41.485 42.059 0.286 0.000 0.894 293 L HN 0.199 nan 8.230 nan 0.000 0.432 294 F N -0.409 119.616 119.950 0.126 0.000 2.171 294 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 294 F C 2.011 177.721 175.800 -0.150 0.000 1.090 294 F CA 1.661 59.605 58.000 -0.094 0.000 1.293 294 F CB -0.159 38.666 39.000 -0.291 0.000 1.013 294 F HN 0.065 nan 8.300 nan 0.000 0.486 295 L N -0.805 120.393 121.223 -0.043 0.000 2.418 295 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 295 L C 2.600 179.395 176.870 -0.125 0.000 1.125 295 L CA 0.578 55.349 54.840 -0.115 0.000 0.835 295 L CB -0.924 41.137 42.059 0.004 0.000 0.953 295 L HN 0.166 nan 8.230 nan 0.000 0.454 296 A N 1.223 123.963 122.820 -0.133 0.000 1.917 296 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 296 A C -0.129 177.297 177.584 -0.264 0.000 1.182 296 A CA 1.688 53.669 52.037 -0.095 0.000 0.633 296 A CB -1.663 17.395 19.000 0.096 0.000 0.819 296 A HN 0.257 nan 8.150 nan 0.000 0.448 297 P HA -0.153 nan 4.420 nan 0.000 0.216 297 P C 1.325 178.482 177.300 -0.237 0.000 1.150 297 P CA 1.710 64.430 63.100 -0.632 0.000 0.837 297 P CB -0.129 31.121 31.700 -0.749 0.000 0.786 298 H N -0.625 118.275 119.070 -0.284 0.000 2.307 298 H HA -0.039 4.517 4.556 -0.000 0.000 0.303 298 H C 1.860 177.125 175.328 -0.104 0.000 1.073 298 H CA 1.379 57.318 56.048 -0.182 0.000 1.338 298 H CB -0.551 29.099 29.762 -0.187 0.000 1.389 298 H HN -0.161 nan 8.280 nan 0.000 0.503 299 I N 0.694 121.296 120.570 0.052 0.000 2.286 299 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 299 I C 1.241 177.363 176.117 0.009 0.000 1.115 299 I CA 0.634 61.962 61.300 0.047 0.000 1.392 299 I CB -1.282 36.771 38.000 0.087 0.000 1.065 299 I HN 0.173 nan 8.210 nan 0.000 0.418 303 A N 1.692 124.530 122.820 0.031 0.000 1.902 303 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 303 A C 2.222 179.842 177.584 0.061 0.000 1.181 303 A CA 1.764 53.845 52.037 0.074 0.000 0.623 303 A CB -0.491 18.563 19.000 0.089 0.000 0.818 303 A HN 0.137 nan 8.150 nan 0.000 0.443 304 L N -0.148 121.080 121.223 0.009 0.000 2.046 304 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 304 L C 2.243 179.100 176.870 -0.022 0.000 1.077 304 L CA 2.113 56.953 54.840 0.000 0.000 0.747 304 L CB -0.412 41.633 42.059 -0.024 0.000 0.896 304 L HN 0.334 nan 8.230 nan 0.000 0.432 305 K N -0.819 119.472 120.400 -0.181 0.000 2.097 305 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 305 K C 2.009 178.727 176.600 0.197 0.000 1.049 305 K CA 1.117 57.174 56.287 -0.384 0.000 0.933 305 K CB -0.655 31.093 32.500 -1.253 0.000 0.717 305 K HN 0.549 nan 8.250 nan 0.000 0.442 306 G N 1.372 110.360 108.800 0.314 0.000 2.459 306 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 306 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 306 G C 1.651 176.703 174.900 0.254 0.000 1.183 306 G CA 1.036 46.349 45.100 0.355 0.000 0.776 306 G HN 0.359 nan 8.290 nan 0.000 0.552 307 A N 0.637 123.562 122.820 0.175 0.000 1.908 307 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 307 A C 2.435 180.119 177.584 0.165 0.000 1.181 307 A CA 1.503 53.625 52.037 0.141 0.000 0.627 307 A CB -0.385 18.672 19.000 0.096 0.000 0.818 307 A HN 0.403 nan 8.150 nan 0.000 0.445 308 I N -1.072 119.626 120.570 0.213 0.000 2.202 308 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 308 I C 2.419 178.695 176.117 0.265 0.000 1.091 308 I CA 1.183 62.638 61.300 0.257 0.000 1.368 308 I CB -0.268 37.949 38.000 0.362 0.000 1.058 308 I HN 0.406 nan 8.210 nan 0.000 0.410 309 L N 0.548 121.984 121.223 0.355 0.000 2.042 309 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 309 L C 2.627 179.621 176.870 0.208 0.000 1.076 309 L CA 1.830 56.854 54.840 0.306 0.000 0.749 309 L CB -0.799 41.566 42.059 0.510 0.000 0.893 309 L HN 0.429 nan 8.230 nan 0.000 0.432 310 C N -1.404 118.020 119.300 0.205 0.000 2.413 310 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 310 C C 3.243 178.295 174.990 0.104 0.000 1.228 310 C CA 1.499 60.611 59.018 0.157 0.000 1.731 310 C CB -1.095 26.738 27.740 0.155 0.000 2.042 310 C HN 0.792 nan 8.230 nan 0.000 0.468 311 S N 0.060 115.821 115.700 0.102 0.000 2.368 311 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 311 S C 2.190 176.839 174.600 0.082 0.000 1.044 311 S CA 2.318 60.567 58.200 0.081 0.000 1.062 311 S CB -0.576 62.691 63.200 0.112 0.000 0.931 311 S HN 0.684 nan 8.310 nan 0.000 0.440 312 R N 0.970 121.513 120.500 0.071 0.000 2.073 312 R HA 0.257 4.597 4.340 -0.000 0.000 0.229 312 R C 1.251 177.536 176.300 -0.025 0.000 1.120 312 R CA 0.874 56.948 56.100 -0.043 0.000 0.967 312 R CB -0.889 29.258 30.300 -0.255 0.000 0.862 312 R HN 0.615 nan 8.270 nan 0.000 0.436 316 L N 1.634 122.866 121.223 0.014 0.000 2.079 316 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 316 L C 2.546 179.418 176.870 0.003 0.000 1.081 316 L CA 1.643 56.480 54.840 -0.006 0.000 0.752 316 L CB -0.421 41.625 42.059 -0.021 0.000 0.896 316 L HN 0.297 nan 8.230 nan 0.000 0.433 317 A N -0.556 122.295 122.820 0.052 0.000 2.172 317 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 317 A C 1.769 179.247 177.584 -0.176 0.000 1.154 317 A CA 1.146 53.209 52.037 0.043 0.000 0.701 317 A CB -0.426 18.725 19.000 0.252 0.000 0.789 317 A HN 0.587 nan 8.150 nan 0.000 0.465 318 G N -2.912 105.773 108.800 -0.191 0.000 2.154 318 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.186 318 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.186 318 G C -0.135 174.504 174.900 -0.436 0.000 1.000 318 G CA -0.127 44.779 45.100 -0.322 0.000 0.664 318 G HN 0.292 nan 8.290 nan 0.000 0.513 319 F N 1.239 121.144 119.950 -0.075 0.000 2.432 319 F HA 0.599 5.125 4.527 -0.000 0.000 0.329 319 F C 0.857 176.611 175.800 -0.077 0.000 1.076 319 F CA -0.953 56.971 58.000 -0.127 0.000 1.018 319 F CB 0.988 39.814 39.000 -0.290 0.000 1.201 319 F HN 0.002 nan 8.300 nan 0.000 0.489 320 E N 1.570 121.862 120.200 0.153 0.000 2.316 320 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 320 E C -0.539 176.219 176.600 0.263 0.000 1.029 320 E CA -0.441 56.075 56.400 0.193 0.000 0.871 320 E CB 1.302 31.125 29.700 0.205 0.000 1.022 320 E HN 0.465 nan 8.360 nan 0.000 0.418 324 K N -0.072 120.270 120.400 -0.097 0.000 2.138 324 K HA 0.157 4.477 4.320 -0.000 0.000 0.251 324 K C 1.215 177.809 176.600 -0.011 0.000 1.015 324 K CA -0.073 56.194 56.287 -0.034 0.000 0.917 324 K CB 0.068 32.527 32.500 -0.068 0.000 1.021 324 K HN 0.730 nan 8.250 nan 0.000 0.485 325 Y N 0.373 120.659 120.300 -0.023 0.000 2.352 325 Y HA -0.118 4.431 4.550 -0.000 0.000 0.292 325 Y C 0.856 176.751 175.900 -0.008 0.000 1.136 325 Y CA 1.473 59.569 58.100 -0.007 0.000 1.227 325 Y CB -0.183 38.270 38.460 -0.011 0.000 0.991 325 Y HN 0.559 nan 8.280 nan 0.000 0.545 326 D N -0.397 119.569 120.400 -0.724 0.000 2.424 326 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 326 D C -0.395 175.732 176.300 -0.287 0.000 1.150 326 D CA -0.292 53.357 54.000 -0.586 0.000 0.831 326 D CB -0.470 39.800 40.800 -0.884 0.000 0.981 326 D HN 0.546 nan 8.370 nan 0.000 0.500 327 E N 0.752 120.834 120.200 -0.197 0.000 2.283 327 E HA 0.260 4.610 4.350 -0.000 0.000 0.267 327 E C -0.075 176.472 176.600 -0.089 0.000 1.045 327 E CA -0.720 55.602 56.400 -0.131 0.000 0.884 327 E CB 1.516 31.146 29.700 -0.116 0.000 1.106 327 E HN 0.026 nan 8.360 nan 0.000 0.408 328 K N 2.149 122.504 120.400 -0.074 0.000 2.350 328 K HA 0.218 4.538 4.320 -0.000 0.000 0.279 328 K C -0.079 176.491 176.600 -0.049 0.000 1.027 328 K CA 0.179 56.434 56.287 -0.054 0.000 0.969 328 K CB 0.691 33.161 32.500 -0.050 0.000 0.954 328 K HN 0.244 nan 8.250 nan 0.000 0.474 329 R N 0.683 121.163 120.500 -0.035 0.000 2.637 329 R HA 0.173 4.513 4.340 -0.000 0.000 0.291 329 R C 0.299 176.586 176.300 -0.021 0.000 0.963 329 R CA -0.393 55.689 56.100 -0.030 0.000 0.901 329 R CB 1.742 32.032 30.300 -0.016 0.000 1.160 329 R HN 0.480 nan 8.270 nan 0.000 0.457 330 S N 0.612 116.298 115.700 -0.023 0.000 2.629 330 S HA 0.083 4.553 4.470 -0.000 0.000 0.236 330 S C -0.948 173.655 174.600 0.005 0.000 1.010 330 S CA -0.193 57.999 58.200 -0.013 0.000 0.981 330 S CB 0.008 63.193 63.200 -0.026 0.000 0.919 330 S HN 0.730 nan 8.310 nan 0.000 0.514 331 D N -0.428 119.977 120.400 0.009 0.000 2.665 331 D HA 0.153 4.793 4.640 -0.000 0.000 0.287 331 D C 0.401 176.725 176.300 0.040 0.000 1.266 331 D CA -0.741 53.284 54.000 0.042 0.000 0.830 331 D CB -0.044 40.766 40.800 0.016 0.000 1.356 331 D HN 0.119 nan 8.370 nan 0.000 0.437 332 I N -1.727 118.892 120.570 0.081 0.000 3.793 332 I HA 0.368 4.538 4.170 -0.000 0.000 0.315 332 I C -0.059 176.084 176.117 0.043 0.000 1.275 332 I CA -0.354 60.994 61.300 0.080 0.000 1.214 332 I CB -0.215 37.870 38.000 0.141 0.000 1.018 332 I HN 0.158 nan 8.210 nan 0.000 0.439 333 I N 2.116 122.669 120.570 -0.030 0.000 2.519 333 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 333 I C -0.039 176.082 176.117 0.006 0.000 1.047 333 I CA -0.026 61.249 61.300 -0.040 0.000 1.381 333 I CB 1.012 38.915 38.000 -0.161 0.000 1.417 333 I HN 0.213 nan 8.210 nan 0.000 0.540 334 Q N 4.409 124.238 119.800 0.049 0.000 2.337 334 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 334 Q C -1.401 174.619 176.000 0.033 0.000 1.043 334 Q CA -0.455 55.364 55.803 0.028 0.000 0.794 334 Q CB 2.038 30.803 28.738 0.045 0.000 1.281 334 Q HN 0.655 nan 8.270 nan 0.000 0.446 335 S N 3.903 119.581 115.700 -0.037 0.000 2.509 335 S HA 0.734 5.204 4.470 -0.000 0.000 0.297 335 S C -0.530 174.027 174.600 -0.072 0.000 1.118 335 S CA -0.569 57.589 58.200 -0.069 0.000 1.074 335 S CB 0.589 63.779 63.200 -0.017 0.000 1.038 335 S HN 0.597 nan 8.310 nan 0.000 0.498 336 I N 2.167 122.658 120.570 -0.131 0.000 2.478 336 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 336 I C -0.401 175.497 176.117 -0.367 0.000 1.042 336 I CA -0.595 60.506 61.300 -0.332 0.000 1.067 336 I CB 1.870 39.395 38.000 -0.791 0.000 1.233 336 I HN 0.392 nan 8.210 nan 0.000 0.431 337 K N 5.052 125.324 120.400 -0.213 0.000 2.253 337 K HA 0.400 4.720 4.320 -0.000 0.000 0.277 337 K C -0.223 176.237 176.600 -0.234 0.000 1.053 337 K CA -0.298 55.857 56.287 -0.220 0.000 0.892 337 K CB 0.655 32.956 32.500 -0.332 0.000 1.102 337 K HN 0.470 nan 8.250 nan 0.000 0.469 338 F N 1.896 121.826 119.950 -0.033 0.000 2.473 338 F HA 0.065 4.592 4.527 -0.000 0.000 0.294 338 F C 0.811 176.722 175.800 0.186 0.000 1.103 338 F CA -0.175 57.859 58.000 0.056 0.000 1.442 338 F CB 0.113 39.053 39.000 -0.100 0.000 1.097 338 F HN 0.662 nan 8.300 nan 0.000 0.547 339 N N 1.564 120.441 118.700 0.295 0.000 2.721 339 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 339 N C -1.025 174.633 175.510 0.247 0.000 1.072 339 N CA 1.482 54.676 53.050 0.240 0.000 0.710 339 N CB -1.070 37.495 38.487 0.131 0.000 0.993 339 N HN 0.402 nan 8.380 nan 0.000 0.547 340 D N -0.876 119.665 120.400 0.235 0.000 2.633 340 D HA 0.100 4.740 4.640 -0.000 0.000 0.198 340 D C 0.611 176.745 176.300 -0.277 0.000 1.273 340 D CA -0.463 53.541 54.000 0.007 0.000 0.830 340 D CB 0.787 41.642 40.800 0.091 0.000 1.771 340 D HN 0.015 nan 8.370 nan 0.000 0.547 341 K N 2.307 122.274 120.400 -0.721 0.000 2.026 341 K HA -0.142 4.177 4.320 -0.000 0.000 0.208 341 K C 0.743 177.106 176.600 -0.396 0.000 1.048 341 K CA 1.417 57.165 56.287 -0.898 0.000 0.929 341 K CB 0.208 32.174 32.500 -0.890 0.000 0.713 341 K HN 0.326 nan 8.250 nan 0.000 0.439 342 D N 0.695 120.940 120.400 -0.258 0.000 2.117 342 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 342 D C 1.771 177.974 176.300 -0.161 0.000 0.987 342 D CA 1.180 55.083 54.000 -0.163 0.000 0.829 342 D CB -0.009 40.732 40.800 -0.099 0.000 0.961 342 D HN 0.257 nan 8.370 nan 0.000 0.460 343 K N 0.394 120.708 120.400 -0.143 0.000 2.097 343 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 343 K C 2.238 178.495 176.600 -0.571 0.000 1.049 343 K CA 0.434 56.623 56.287 -0.163 0.000 0.933 343 K CB -0.154 32.394 32.500 0.079 0.000 0.717 343 K HN 0.147 nan 8.250 nan 0.000 0.442 344 L N 1.011 121.833 121.223 -0.669 0.000 2.056 344 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 344 L C 2.111 178.726 176.870 -0.424 0.000 1.078 344 L CA 1.256 55.572 54.840 -0.874 0.000 0.749 344 L CB -0.100 41.742 42.059 -0.363 0.000 0.901 344 L HN 0.136 nan 8.230 nan 0.000 0.433 345 I N -0.130 120.285 120.570 -0.258 0.000 2.179 345 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 345 I C 2.592 178.636 176.117 -0.121 0.000 1.088 345 I CA 0.986 62.199 61.300 -0.144 0.000 1.357 345 I CB -0.398 37.534 38.000 -0.113 0.000 1.051 345 I HN 0.296 nan 8.210 nan 0.000 0.409 346 E N 0.524 120.649 120.200 -0.126 0.000 2.085 346 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 346 E C 2.057 178.618 176.600 -0.065 0.000 0.994 346 E CA 1.454 57.808 56.400 -0.077 0.000 0.801 346 E CB -0.537 29.135 29.700 -0.047 0.000 0.743 346 E HN 0.440 nan 8.360 nan 0.000 0.453 347 F N 1.230 121.020 119.950 -0.266 0.000 2.095 347 F HA -0.265 4.261 4.527 -0.000 0.000 0.298 347 F C 2.468 178.183 175.800 -0.142 0.000 1.104 347 F CA 1.439 59.308 58.000 -0.218 0.000 1.232 347 F CB -0.338 38.432 39.000 -0.384 0.000 0.987 347 F HN 0.010 nan 8.300 nan 0.000 0.475 348 C N 0.730 120.009 119.300 -0.035 0.000 2.425 348 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 348 C C 2.628 177.543 174.990 -0.125 0.000 1.280 348 C CA 1.298 60.276 59.018 -0.066 0.000 1.744 348 C CB -1.162 26.575 27.740 -0.004 0.000 1.989 348 C HN 0.448 nan 8.230 nan 0.000 0.491 349 K N 0.632 120.967 120.400 -0.108 0.000 2.097 349 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 349 K C 2.239 178.769 176.600 -0.117 0.000 1.049 349 K CA 1.522 57.754 56.287 -0.092 0.000 0.933 349 K CB -0.451 32.010 32.500 -0.065 0.000 0.717 349 K HN 0.590 nan 8.250 nan 0.000 0.442 350 G N 1.832 110.529 108.800 -0.173 0.000 2.421 350 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 350 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 350 G C 1.426 176.183 174.900 -0.238 0.000 1.171 350 G CA 0.577 45.557 45.100 -0.200 0.000 0.775 350 G HN 0.045 nan 8.290 nan 0.000 0.543 351 I N 0.908 121.276 120.570 -0.338 0.000 2.208 351 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 351 I C 2.710 178.736 176.117 -0.151 0.000 1.097 351 I CA 1.372 62.507 61.300 -0.274 0.000 1.363 351 I CB -1.194 36.648 38.000 -0.264 0.000 1.051 351 I HN 0.226 nan 8.210 nan 0.000 0.413 352 Q N 1.348 121.074 119.800 -0.124 0.000 2.061 352 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 352 Q C 2.206 178.162 176.000 -0.074 0.000 0.984 352 Q CA 2.999 58.746 55.803 -0.093 0.000 0.846 352 Q CB -0.606 28.078 28.738 -0.091 0.000 0.902 352 Q HN 0.637 nan 8.270 nan 0.000 0.421 353 T N -3.744 110.776 114.554 -0.055 0.000 3.051 353 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 353 T C 1.460 176.184 174.700 0.040 0.000 1.127 353 T CA 0.831 62.933 62.100 0.004 0.000 1.107 353 T CB -0.288 68.598 68.868 0.029 0.000 0.898 353 T HN 0.325 nan 8.240 nan 0.000 0.517 354 G N 0.573 109.362 108.800 -0.019 0.000 3.189 354 G HA2 0.342 4.302 3.960 -0.000 0.000 0.225 354 G HA3 0.342 4.302 3.960 -0.000 0.000 0.225 354 G C 0.213 175.169 174.900 0.095 0.000 1.159 354 G CA -0.483 44.606 45.100 -0.019 0.000 0.763 354 G HN 0.512 nan 8.290 nan 0.000 0.549 355 S N 1.145 116.883 115.700 0.062 0.000 2.585 355 S HA 0.360 4.830 4.470 -0.000 0.000 0.277 355 S C -1.242 173.356 174.600 -0.004 0.000 1.241 355 S CA -1.001 57.248 58.200 0.081 0.000 1.041 355 S CB 2.270 65.457 63.200 -0.021 0.000 0.987 355 S HN 0.058 nan 8.310 nan 0.000 0.512 356 P HA 0.094 nan 4.420 nan 0.000 0.220 356 P C -0.095 177.103 177.300 -0.171 0.000 1.152 356 P CA 0.807 63.819 63.100 -0.147 0.000 0.812 356 P CB 0.068 31.634 31.700 -0.224 0.000 0.792 357 I N 0.913 121.324 120.570 -0.265 0.000 2.437 357 I HA 0.187 4.357 4.170 -0.000 0.000 0.298 357 I C 0.477 176.466 176.117 -0.214 0.000 0.984 357 I CA -0.711 60.447 61.300 -0.236 0.000 1.214 357 I CB 0.283 38.076 38.000 -0.344 0.000 1.365 357 I HN -0.087 nan 8.210 nan 0.000 0.469 358 D N 2.690 122.936 120.400 -0.256 0.000 2.811 358 D HA -0.185 4.455 4.640 -0.000 0.000 0.231 358 D C 1.594 177.535 176.300 -0.598 0.000 1.157 358 D CA 1.245 54.854 54.000 -0.652 0.000 0.716 358 D CB -0.837 39.687 40.800 -0.460 0.000 1.077 358 D HN 0.744 nan 8.370 nan 0.000 0.428 359 S N -0.354 115.174 115.700 -0.288 0.000 2.374 359 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 359 S C 1.857 176.387 174.600 -0.116 0.000 1.037 359 S CA 1.435 59.567 58.200 -0.113 0.000 1.024 359 S CB -0.927 62.303 63.200 0.050 0.000 0.861 359 S HN 0.518 nan 8.310 nan 0.000 0.456 360 F N 2.143 122.088 119.950 -0.009 0.000 2.604 360 F HA 0.414 4.941 4.527 -0.000 0.000 0.298 360 F C 0.516 176.310 175.800 -0.011 0.000 1.131 360 F CA -0.724 57.270 58.000 -0.010 0.000 1.457 360 F CB -1.032 37.962 39.000 -0.010 0.000 1.095 360 F HN -0.065 nan 8.300 nan 0.000 0.574 361 V N 1.271 120.877 119.914 -0.513 0.000 2.686 361 V HA 0.061 4.181 4.120 -0.000 0.000 0.295 361 V C 0.845 176.877 176.094 -0.103 0.000 1.055 361 V CA -0.656 61.476 62.300 -0.279 0.000 1.050 361 V CB 1.076 32.660 31.823 -0.397 0.000 0.984 361 V HN 0.371 nan 8.190 nan 0.000 0.482 362 S N 3.591 119.272 115.700 -0.031 0.000 2.515 362 S HA 0.017 4.487 4.470 -0.000 0.000 0.285 362 S C -0.148 174.431 174.600 -0.036 0.000 1.265 362 S CA -0.381 57.808 58.200 -0.018 0.000 1.079 362 S CB -0.211 62.991 63.200 0.003 0.000 0.877 362 S HN 0.944 nan 8.310 nan 0.000 0.493 363 C N 7.298 126.577 119.300 -0.036 0.000 2.239 363 C HA 0.708 5.168 4.460 -0.000 0.000 0.323 363 C C -0.544 174.430 174.990 -0.026 0.000 1.205 363 C CA -0.382 58.614 59.018 -0.037 0.000 1.584 363 C CB -0.887 26.823 27.740 -0.049 0.000 2.201 363 C HN 0.920 nan 8.230 nan 0.000 0.475 364 E N 5.213 125.403 120.200 -0.017 0.000 2.433 364 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 364 E C -2.672 173.926 176.600 -0.002 0.000 0.976 364 E CA -1.382 55.011 56.400 -0.012 0.000 0.793 364 E CB 1.919 31.615 29.700 -0.008 0.000 1.311 364 E HN 0.475 nan 8.360 nan 0.000 0.460 365 P HA 0.286 nan 4.420 nan 0.000 0.275 365 P C -0.657 176.652 177.300 0.015 0.000 1.228 365 P CA 0.023 63.132 63.100 0.015 0.000 0.786 365 P CB 0.227 31.938 31.700 0.019 0.000 0.927 366 W N 0.653 121.966 121.300 0.020 0.000 3.062 366 W HA 0.463 5.123 4.660 -0.000 0.000 0.336 366 W C -0.778 175.754 176.519 0.022 0.000 1.224 366 W CA -0.784 56.572 57.345 0.018 0.000 1.159 366 W CB 0.432 29.901 29.460 0.015 0.000 1.454 366 W HN 0.395 nan 8.180 nan 0.000 0.569 373 D N 1.913 122.323 120.400 0.017 0.000 2.217 373 D HA 0.535 5.175 4.640 -0.000 0.000 0.248 373 D C -0.246 176.074 176.300 0.034 0.000 1.008 373 D CA -0.263 53.753 54.000 0.027 0.000 0.914 373 D CB 1.578 42.394 40.800 0.028 0.000 1.182 373 D HN 0.527 nan 8.370 nan 0.000 0.451 374 Q N 0.036 119.862 119.800 0.043 0.000 2.394 374 Q HA 0.402 4.742 4.340 -0.000 0.000 0.248 374 Q C -0.141 175.892 176.000 0.056 0.000 0.992 374 Q CA -0.476 55.353 55.803 0.044 0.000 0.888 374 Q CB 1.405 30.168 28.738 0.042 0.000 1.257 374 Q HN 0.348 nan 8.270 nan 0.000 0.462 375 V N -0.752 119.192 119.914 0.051 0.000 2.864 375 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 375 V C -0.616 175.511 176.094 0.054 0.000 1.073 375 V CA -0.874 61.464 62.300 0.063 0.000 0.956 375 V CB 1.733 33.592 31.823 0.060 0.000 1.023 375 V HN 0.837 nan 8.190 nan 0.000 0.435 379 A N 0.786 123.588 122.820 -0.029 0.000 2.513 379 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 379 A C -0.193 177.353 177.584 -0.063 0.000 1.052 379 A CA 0.112 52.136 52.037 -0.022 0.000 0.714 379 A CB 1.242 20.240 19.000 -0.004 0.000 1.279 379 A HN 2.542 nan 8.150 nan 0.000 0.397 380 G N 0.658 109.419 108.800 -0.065 0.000 3.430 380 G HA2 0.702 4.662 3.960 -0.000 0.000 0.298 380 G HA3 0.702 4.662 3.960 -0.000 0.000 0.298 380 G C -0.469 174.341 174.900 -0.149 0.000 2.115 380 G CA 0.700 45.725 45.100 -0.125 0.000 0.686 380 G HN 1.690 nan 8.290 nan 0.000 0.404 381 A N 0.550 123.288 122.820 -0.138 0.000 2.354 381 A HA 0.869 5.189 4.320 -0.000 0.000 0.321 381 A C 0.442 177.916 177.584 -0.183 0.000 1.125 381 A CA -0.779 51.185 52.037 -0.122 0.000 0.799 381 A CB 0.981 19.995 19.000 0.023 0.000 1.293 381 A HN 0.363 nan 8.150 nan 0.000 0.452 382 F N 0.419 120.383 119.950 0.024 0.000 2.186 382 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 382 F C 0.771 176.587 175.800 0.027 0.000 1.090 382 F CA 1.045 59.058 58.000 0.022 0.000 1.307 382 F CB 0.103 39.115 39.000 0.019 0.000 1.019 382 F HN 0.221 nan 8.300 nan 0.000 0.489 383 I N 1.200 121.893 120.570 0.205 0.000 2.355 383 I HA 0.134 4.303 4.170 -0.000 0.000 0.288 383 I C 0.145 176.315 176.117 0.089 0.000 0.999 383 I CA -0.900 60.478 61.300 0.132 0.000 1.163 383 I CB 0.722 38.800 38.000 0.130 0.000 1.316 383 I HN 0.084 nan 8.210 nan 0.000 0.454 384 Q N 4.422 124.260 119.800 0.064 0.000 2.247 384 Q HA 0.201 4.541 4.340 -0.000 0.000 0.288 384 Q C 1.106 177.138 176.000 0.052 0.000 1.079 384 Q CA 1.171 57.001 55.803 0.044 0.000 0.932 384 Q CB 0.450 29.208 28.738 0.033 0.000 1.133 384 Q HN 1.019 nan 8.270 nan 0.000 0.377 385 G N 2.873 111.704 108.800 0.051 0.000 2.179 385 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 385 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 385 G C 0.162 175.106 174.900 0.074 0.000 0.977 385 G CA 0.381 45.517 45.100 0.061 0.000 0.641 385 G HN 0.716 nan 8.290 nan 0.000 0.533 386 S N 0.075 115.822 115.700 0.080 0.000 2.546 386 S HA 0.464 4.934 4.470 -0.000 0.000 0.290 386 S C 1.566 176.228 174.600 0.103 0.000 1.290 386 S CA 0.898 59.153 58.200 0.091 0.000 1.069 386 S CB 0.836 64.101 63.200 0.110 0.000 0.846 386 S HN 0.585 nan 8.310 nan 0.000 0.495 387 S N 4.228 119.990 115.700 0.103 0.000 2.524 387 S HA 0.092 4.562 4.470 -0.000 0.000 0.216 387 S C 1.294 175.994 174.600 0.167 0.000 0.987 387 S CA -0.184 58.112 58.200 0.161 0.000 0.909 387 S CB -0.131 63.199 63.200 0.217 0.000 0.781 387 S HN 0.773 nan 8.310 nan 0.000 0.521 388 I N 2.067 122.715 120.570 0.131 0.000 3.226 388 I HA 0.130 4.300 4.170 -0.000 0.000 0.277 388 I C 0.359 176.564 176.117 0.145 0.000 1.243 388 I CA 0.282 61.663 61.300 0.136 0.000 1.459 388 I CB -0.008 38.063 38.000 0.118 0.000 1.093 388 I HN 0.114 nan 8.210 nan 0.000 0.453 389 E N 0.554 120.844 120.200 0.151 0.000 2.313 389 E HA 0.196 4.546 4.350 -0.000 0.000 0.272 389 E C -0.590 176.097 176.600 0.144 0.000 1.038 389 E CA -1.114 55.391 56.400 0.175 0.000 0.863 389 E CB 1.331 31.142 29.700 0.185 0.000 1.060 389 E HN -0.008 nan 8.360 nan 0.000 0.402 390 L N 2.917 124.227 121.223 0.145 0.000 2.628 390 L HA -0.033 4.306 4.340 -0.000 0.000 0.274 390 L C -0.504 176.394 176.870 0.047 0.000 1.209 390 L CA 0.977 55.844 54.840 0.044 0.000 0.930 390 L CB -0.338 41.635 42.059 -0.143 0.000 1.183 390 L HN 0.607 nan 8.230 nan 0.000 0.492 391 S N 3.333 119.064 115.700 0.052 0.000 2.565 391 S HA 0.970 5.440 4.470 -0.000 0.000 0.269 391 S C -0.979 173.671 174.600 0.084 0.000 1.153 391 S CA -0.420 57.816 58.200 0.060 0.000 0.835 391 S CB 1.470 64.721 63.200 0.085 0.000 1.122 391 S HN 1.147 nan 8.310 nan 0.000 0.462 392 A N 1.128 124.001 122.820 0.088 0.000 2.549 392 A HA 0.859 5.179 4.320 -0.000 0.000 0.297 392 A C -1.790 175.878 177.584 0.139 0.000 1.061 392 A CA -0.588 51.534 52.037 0.141 0.000 0.690 392 A CB 1.451 20.551 19.000 0.166 0.000 1.287 392 A HN 1.088 nan 8.150 nan 0.000 0.402 393 D N -0.050 120.465 120.400 0.192 0.000 2.661 393 D HA 0.714 5.354 4.640 -0.000 0.000 0.228 393 D C -0.832 175.626 176.300 0.264 0.000 1.183 393 D CA -0.182 53.930 54.000 0.187 0.000 0.844 393 D CB 2.177 43.074 40.800 0.162 0.000 1.555 393 D HN 1.335 nan 8.370 nan 0.000 0.453 394 A N 1.398 124.346 122.820 0.213 0.000 2.491 394 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 394 A C -3.105 174.586 177.584 0.180 0.000 1.047 394 A CA -1.169 51.007 52.037 0.230 0.000 0.735 394 A CB 1.840 20.931 19.000 0.151 0.000 1.281 394 A HN 0.363 nan 8.150 nan 0.000 0.398 395 P HA 0.313 nan 4.420 nan 0.000 0.275 395 P C -0.348 177.029 177.300 0.128 0.000 1.227 395 P CA -0.229 62.948 63.100 0.128 0.000 0.781 395 P CB 0.512 32.278 31.700 0.109 0.000 0.906 396 I N 4.662 125.309 120.570 0.128 0.000 2.311 396 I HA 0.236 4.406 4.170 -0.000 0.000 0.297 396 I C 0.953 177.166 176.117 0.159 0.000 1.131 396 I CA 0.309 61.735 61.300 0.211 0.000 1.289 396 I CB -1.400 36.705 38.000 0.175 0.000 1.446 396 I HN 0.538 nan 8.210 nan 0.000 0.524 397 R N 3.545 124.022 120.500 -0.038 0.000 2.709 397 R HA 0.411 4.751 4.340 -0.000 0.000 0.270 397 R C -0.965 174.697 176.300 -1.063 0.000 1.038 397 R CA -0.951 54.933 56.100 -0.361 0.000 0.872 397 R CB 1.312 31.515 30.300 -0.162 0.000 1.259 397 R HN 0.099 nan 8.270 nan 0.000 0.473 398 E N 2.157 121.811 120.200 -0.910 0.000 2.442 398 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 398 E C -1.530 174.791 176.600 -0.465 0.000 1.004 398 E CA -1.019 54.923 56.400 -0.764 0.000 0.928 398 E CB 0.669 30.184 29.700 -0.309 0.000 0.937 398 E HN 0.441 nan 8.360 nan 0.000 0.446 399 P HA 0.074 nan 4.420 nan 0.000 0.254 399 P C -0.989 176.242 177.300 -0.115 0.000 1.494 399 P CA -0.397 62.547 63.100 -0.260 0.000 0.961 399 P CB -0.128 31.442 31.700 -0.217 0.000 1.493 400 Y N -1.469 118.818 120.300 -0.021 0.000 2.978 400 Y HA -0.191 4.358 4.550 -0.000 0.000 0.142 400 Y C 0.319 176.249 175.900 0.049 0.000 1.837 400 Y CA -0.115 57.998 58.100 0.022 0.000 0.947 400 Y CB -2.646 35.840 38.460 0.043 0.000 1.519 400 Y HN 0.135 nan 8.280 nan 0.000 0.359 401 I N 1.381 121.972 120.570 0.034 0.000 2.359 401 I HA 0.681 4.851 4.170 -0.000 0.000 0.294 401 I C 0.582 176.595 176.117 -0.173 0.000 0.987 401 I CA -0.621 60.626 61.300 -0.088 0.000 1.225 401 I CB 1.578 39.466 38.000 -0.187 0.000 1.366 401 I HN 0.522 nan 8.210 nan 0.000 0.466 402 A N 6.261 128.989 122.820 -0.153 0.000 2.325 402 A HA 0.753 5.073 4.320 -0.000 0.000 0.333 402 A C -1.477 175.873 177.584 -0.390 0.000 1.155 402 A CA -0.353 51.614 52.037 -0.118 0.000 0.814 402 A CB 0.652 19.766 19.000 0.190 0.000 1.206 402 A HN 0.585 nan 8.150 nan 0.000 0.482 403 Y N 1.947 122.335 120.300 0.146 0.000 2.328 403 Y HA 0.508 5.058 4.550 -0.000 0.000 0.333 403 Y C -0.092 175.874 175.900 0.109 0.000 0.958 403 Y CA -0.819 57.339 58.100 0.097 0.000 1.167 403 Y CB 1.655 40.148 38.460 0.054 0.000 1.151 403 Y HN 0.537 nan 8.280 nan 0.000 0.470 404 L N 6.166 127.515 121.223 0.210 0.000 2.329 404 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 404 L C -1.149 175.806 176.870 0.141 0.000 1.014 404 L CA -0.563 54.390 54.840 0.189 0.000 0.814 404 L CB 1.608 43.801 42.059 0.224 0.000 1.257 404 L HN 0.873 nan 8.230 nan 0.000 0.424 405 Q N 3.938 123.815 119.800 0.128 0.000 2.472 405 Q HA 0.660 5.000 4.340 -0.000 0.000 0.281 405 Q C -0.440 175.633 176.000 0.120 0.000 0.997 405 Q CA -0.151 55.724 55.803 0.120 0.000 0.828 405 Q CB 1.850 30.663 28.738 0.125 0.000 1.443 405 Q HN 0.997 nan 8.270 nan 0.000 0.390 406 G N -0.711 108.164 108.800 0.124 0.000 2.661 406 G HA2 0.411 4.371 3.960 -0.000 0.000 0.685 406 G HA3 0.411 4.371 3.960 -0.000 0.000 0.685 406 G C -0.086 174.871 174.900 0.095 0.000 1.298 406 G CA -0.018 45.156 45.100 0.122 0.000 0.855 406 G HN 2.102 nan 8.290 nan 0.000 0.560 407 G N -1.662 107.209 108.800 0.120 0.000 2.308 407 G HA2 0.404 4.364 3.960 -0.000 0.000 0.182 407 G HA3 0.404 4.364 3.960 -0.000 0.000 0.182 407 G C 0.701 175.699 174.900 0.164 0.000 1.488 407 G CA 0.300 45.477 45.100 0.128 0.000 1.144 407 G HN 1.394 nan 8.290 nan 0.000 0.608 408 L N 0.322 121.674 121.223 0.215 0.000 2.081 408 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 408 L C 1.938 178.895 176.870 0.145 0.000 1.080 408 L CA 2.080 57.018 54.840 0.164 0.000 0.754 408 L CB -0.359 41.792 42.059 0.154 0.000 0.893 408 L HN 0.768 nan 8.230 nan 0.000 0.433 409 T N -5.612 109.043 114.554 0.168 0.000 2.907 409 T HA 0.246 4.596 4.350 -0.000 0.000 0.292 409 T C 0.317 175.119 174.700 0.171 0.000 1.043 409 T CA -0.733 61.461 62.100 0.156 0.000 1.003 409 T CB 1.785 70.733 68.868 0.133 0.000 1.084 409 T HN 0.008 nan 8.240 nan 0.000 0.483 410 F N 1.805 121.764 119.950 0.015 0.000 2.126 410 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 410 F C 1.745 177.572 175.800 0.045 0.000 1.096 410 F CA 1.704 59.708 58.000 0.006 0.000 1.255 410 F CB -0.508 38.470 39.000 -0.037 0.000 0.997 410 F HN 0.664 nan 8.300 nan 0.000 0.479 411 D N -0.890 119.447 120.400 -0.104 0.000 2.123 411 D HA -0.264 4.376 4.640 -0.000 0.000 0.196 411 D C 2.251 178.459 176.300 -0.154 0.000 0.992 411 D CA 1.747 55.630 54.000 -0.194 0.000 0.833 411 D CB -0.736 40.039 40.800 -0.041 0.000 0.954 411 D HN 0.553 nan 8.370 nan 0.000 0.455 412 H N 0.472 119.460 119.070 -0.137 0.000 2.326 412 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 412 H C 1.978 177.221 175.328 -0.141 0.000 1.081 412 H CA 1.404 57.381 56.048 -0.119 0.000 1.334 412 H CB 0.264 30.003 29.762 -0.039 0.000 1.385 412 H HN 0.065 nan 8.280 nan 0.000 0.504 413 A N 1.662 124.325 122.820 -0.262 0.000 1.908 413 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 413 A C 2.420 179.838 177.584 -0.277 0.000 1.181 413 A CA 1.784 53.655 52.037 -0.275 0.000 0.627 413 A CB -0.638 18.317 19.000 -0.075 0.000 0.818 413 A HN 0.502 nan 8.150 nan 0.000 0.445 414 K N -0.184 119.986 120.400 -0.384 0.000 2.009 414 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 414 K C 1.901 178.311 176.600 -0.315 0.000 1.049 414 K CA 1.929 57.985 56.287 -0.384 0.000 0.929 414 K CB -0.391 31.745 32.500 -0.606 0.000 0.714 414 K HN 0.488 nan 8.250 nan 0.000 0.440 415 I N 0.868 121.244 120.570 -0.323 0.000 2.208 415 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 415 I C 2.523 178.459 176.117 -0.301 0.000 1.097 415 I CA 1.521 62.627 61.300 -0.322 0.000 1.363 415 I CB -0.617 37.202 38.000 -0.301 0.000 1.051 415 I HN 0.438 nan 8.210 nan 0.000 0.413 416 G N 0.939 109.556 108.800 -0.305 0.000 2.418 416 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 416 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 416 G C 1.691 176.440 174.900 -0.253 0.000 1.158 416 G CA 0.590 45.516 45.100 -0.290 0.000 0.771 416 G HN 0.318 nan 8.290 nan 0.000 0.545 417 I N 0.421 120.881 120.570 -0.184 0.000 2.179 417 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 417 I C 2.671 178.759 176.117 -0.048 0.000 1.088 417 I CA 0.806 62.068 61.300 -0.062 0.000 1.357 417 I CB -0.199 37.822 38.000 0.034 0.000 1.051 417 I HN 0.120 nan 8.210 nan 0.000 0.409 418 L N 0.158 121.315 121.223 -0.110 0.000 2.141 418 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 418 L C 2.476 179.294 176.870 -0.087 0.000 1.094 418 L CA 1.271 56.050 54.840 -0.101 0.000 0.763 418 L CB -0.445 41.490 42.059 -0.207 0.000 0.908 418 L HN 0.244 nan 8.230 nan 0.000 0.437 419 I N -0.078 120.409 120.570 -0.139 0.000 2.202 419 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 419 I C 2.835 178.897 176.117 -0.092 0.000 1.091 419 I CA 1.117 62.358 61.300 -0.098 0.000 1.368 419 I CB -0.430 37.497 38.000 -0.122 0.000 1.058 419 I HN 0.180 nan 8.210 nan 0.000 0.410 420 A N 0.818 123.521 122.820 -0.194 0.000 1.845 420 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 420 A C 2.239 179.831 177.584 0.013 0.000 1.195 420 A CA 1.552 53.407 52.037 -0.303 0.000 0.616 420 A CB -1.004 17.401 19.000 -0.991 0.000 0.832 420 A HN 0.354 nan 8.150 nan 0.000 0.443 421 L N 0.304 121.623 121.223 0.159 0.000 2.127 421 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 421 L C 2.385 179.358 176.870 0.172 0.000 1.089 421 L CA 2.363 57.363 54.840 0.266 0.000 0.757 421 L CB -0.614 41.594 42.059 0.249 0.000 0.899 421 L HN 0.305 nan 8.230 nan 0.000 0.434 422 S N -0.763 114.995 115.700 0.097 0.000 2.447 422 S HA -0.089 4.380 4.470 -0.000 0.000 0.233 422 S C 1.845 176.490 174.600 0.075 0.000 1.006 422 S CA 0.744 58.991 58.200 0.078 0.000 0.957 422 S CB -0.283 62.948 63.200 0.052 0.000 0.773 422 S HN 0.498 nan 8.310 nan 0.000 0.507 423 R N 0.862 121.404 120.500 0.070 0.000 2.276 423 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 423 R C 2.017 178.366 176.300 0.082 0.000 1.017 423 R CA 0.978 57.112 56.100 0.057 0.000 1.010 423 R CB -0.236 30.079 30.300 0.025 0.000 0.900 423 R HN 0.584 nan 8.270 nan 0.000 0.469 424 I N -4.577 116.073 120.570 0.132 0.000 4.197 424 I HA 0.187 4.357 4.170 -0.000 0.000 0.307 424 I C 0.153 176.373 176.117 0.171 0.000 1.236 424 I CA -0.083 61.315 61.300 0.164 0.000 1.321 424 I CB 0.515 38.654 38.000 0.232 0.000 1.309 424 I HN -0.304 nan 8.210 nan 0.000 0.450 425 V N 4.898 124.919 119.914 0.179 0.000 2.364 425 V HA 0.399 4.519 4.120 -0.000 0.000 0.272 425 V C -0.038 176.116 176.094 0.100 0.000 1.036 425 V CA -0.389 61.996 62.300 0.142 0.000 0.880 425 V CB 0.860 32.777 31.823 0.157 0.000 0.991 425 V HN 0.215 nan 8.190 nan 0.000 0.460 426 K N 0.000 120.446 120.400 0.076 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 0.059 0.000 0.838 426 K CB 0.000 32.529 32.500 0.049 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543