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 1keu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILITGGAG FIGSAVVRHI IKNTQDTVVN IDKLTYAGNL ESLSDISESN DATA SEQUENCE RYNFEHADIC DSAEITRIFE QYQPDAVMHL AAESHVDRSI TGPAAFIETN DATA SEQUENCE IVGTYALLEV ARKYWSALGE DKKNNFRFHH ISTDEVYGDL PHPDEVENSV DATA SEQUENCE TLPLFTETTA YAPSSPYSAS KASSDHLVRA WRRTYGLPTI VTNCSNNYGP DATA SEQUENCE YHFPEKLIPL VILNALEGKP LPIYGKGDQI RDWLYVEDHA RALHMVVTEG DATA SEQUENCE KAGETYNIGG HNEKKNLDVV FTICDLLDEI VPKATSYREQ ITYVADRPGH DATA SEQUENCE DRRYAIDAGK ISRELGWKPL ETFESGIRKT VEWYLANTQW VNNVKSGAYQ DATA SEQUENCE SWIEQNYEGR Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 K N 4.633 125.067 120.400 0.056 0.000 2.262 2 K HA 0.684 5.004 4.320 0.001 0.000 0.282 2 K C -1.686 174.920 176.600 0.010 0.000 1.066 2 K CA -0.060 56.252 56.287 0.042 0.000 0.901 2 K CB 0.545 33.086 32.500 0.068 0.000 1.089 2 K HN 0.622 nan 8.250 nan 0.000 0.476 3 I N 5.811 126.365 120.570 -0.027 0.000 2.378 3 I HA 0.293 4.463 4.170 0.001 0.000 0.291 3 I C -0.553 175.479 176.117 -0.142 0.000 0.992 3 I CA -1.117 60.141 61.300 -0.070 0.000 1.154 3 I CB 1.530 39.504 38.000 -0.042 0.000 1.315 3 I HN 0.465 nan 8.210 nan 0.000 0.448 4 L N 7.865 128.965 121.223 -0.206 0.000 2.265 4 L HA 0.578 4.918 4.340 0.001 0.000 0.288 4 L C -0.862 175.868 176.870 -0.233 0.000 1.058 4 L CA -0.214 54.448 54.840 -0.297 0.000 0.809 4 L CB 0.610 42.379 42.059 -0.484 0.000 1.179 4 L HN 0.517 nan 8.230 nan 0.000 0.429 5 I N 4.192 124.646 120.570 -0.193 0.000 2.436 5 I HA 0.324 4.495 4.170 0.001 0.000 0.289 5 I C 0.072 176.131 176.117 -0.097 0.000 1.010 5 I CA -0.558 60.658 61.300 -0.141 0.000 1.098 5 I CB 2.203 40.139 38.000 -0.107 0.000 1.266 5 I HN 0.572 nan 8.210 nan 0.000 0.434 6 T N 1.107 115.628 114.554 -0.055 0.000 2.875 6 T HA 0.559 4.909 4.350 0.001 0.000 0.284 6 T C 0.882 175.572 174.700 -0.015 0.000 0.995 6 T CA 0.024 62.132 62.100 0.013 0.000 1.060 6 T CB 1.619 70.587 68.868 0.166 0.000 0.967 6 T HN 1.080 nan 8.240 nan 0.000 0.476 7 G N 1.409 110.209 108.800 0.000 0.000 2.176 7 G HA2 -0.172 3.788 3.960 0.001 0.000 0.252 7 G HA3 -0.172 3.788 3.960 0.001 0.000 0.252 7 G C 0.940 175.814 174.900 -0.043 0.000 1.024 7 G CA 0.113 45.196 45.100 -0.029 0.000 0.755 7 G HN 1.456 nan 8.290 nan 0.000 0.507 8 G N -0.479 108.316 108.800 -0.008 0.000 2.679 8 G HA2 0.341 4.302 3.960 0.001 0.000 0.212 8 G HA3 0.341 4.302 3.960 0.001 0.000 0.212 8 G C 1.414 176.294 174.900 -0.033 0.000 1.137 8 G CA 1.504 46.592 45.100 -0.021 0.000 0.787 8 G HN 1.578 nan 8.290 nan 0.000 0.534 9 A N -0.101 122.711 122.820 -0.014 0.000 2.345 9 A HA 0.621 4.942 4.320 0.001 0.000 0.225 9 A C 1.403 178.966 177.584 -0.034 0.000 1.243 9 A CA 0.588 52.594 52.037 -0.051 0.000 0.875 9 A CB 0.053 19.018 19.000 -0.058 0.000 0.929 9 A HN 0.444 nan 8.150 nan 0.000 0.502 10 G N -1.948 106.831 108.800 -0.035 0.000 2.568 10 G HA2 0.387 4.347 3.960 0.001 0.000 0.293 10 G HA3 0.387 4.347 3.960 0.001 0.000 0.293 10 G C 0.612 175.558 174.900 0.077 0.000 1.347 10 G CA -0.217 44.891 45.100 0.013 0.000 1.039 10 G HN 0.091 nan 8.290 nan 0.000 0.523 11 F N 0.071 120.008 119.950 -0.021 0.000 2.011 11 F HA -0.106 4.421 4.527 0.001 0.000 0.296 11 F C 2.474 178.186 175.800 -0.147 0.000 1.144 11 F CA 1.702 59.676 58.000 -0.043 0.000 1.185 11 F CB -0.528 38.468 39.000 -0.005 0.000 0.961 11 F HN 0.207 nan 8.300 nan 0.000 0.485 12 I N 0.077 120.384 120.570 -0.439 0.000 2.353 12 I HA -0.138 4.033 4.170 0.001 0.000 0.248 12 I C 2.729 178.615 176.117 -0.385 0.000 1.119 12 I CA 1.151 62.107 61.300 -0.573 0.000 1.417 12 I CB -1.424 36.338 38.000 -0.396 0.000 1.078 12 I HN 0.343 nan 8.210 nan 0.000 0.421 13 G N 1.158 109.805 108.800 -0.255 0.000 2.446 13 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 13 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 13 G C 1.827 176.600 174.900 -0.211 0.000 1.168 13 G CA 1.245 46.218 45.100 -0.212 0.000 0.771 13 G HN 0.507 nan 8.290 nan 0.000 0.551 14 S N 1.143 116.712 115.700 -0.218 0.000 2.399 14 S HA 0.145 4.616 4.470 0.001 0.000 0.231 14 S C 2.549 176.956 174.600 -0.321 0.000 1.022 14 S CA 1.495 59.532 58.200 -0.272 0.000 0.983 14 S CB -0.386 62.617 63.200 -0.329 0.000 0.803 14 S HN 0.620 nan 8.310 nan 0.000 0.480 15 A N 1.374 123.987 122.820 -0.346 0.000 1.930 15 A HA 0.130 4.451 4.320 0.001 0.000 0.217 15 A C 2.392 179.832 177.584 -0.240 0.000 1.175 15 A CA 1.415 53.253 52.037 -0.331 0.000 0.627 15 A CB -0.987 17.757 19.000 -0.427 0.000 0.815 15 A HN 0.440 nan 8.150 nan 0.000 0.443 16 V N -0.358 119.409 119.914 -0.244 0.000 2.307 16 V HA -0.219 3.902 4.120 0.001 0.000 0.245 16 V C 2.598 178.633 176.094 -0.098 0.000 1.045 16 V CA 1.991 64.192 62.300 -0.166 0.000 1.024 16 V CB -0.701 31.001 31.823 -0.200 0.000 0.651 16 V HN 0.372 nan 8.190 nan 0.000 0.449 17 V N -0.030 119.806 119.914 -0.130 0.000 2.287 17 V HA -0.280 3.841 4.120 0.001 0.000 0.248 17 V C 2.577 178.582 176.094 -0.149 0.000 1.053 17 V CA 2.156 64.389 62.300 -0.112 0.000 1.027 17 V CB -0.833 30.918 31.823 -0.119 0.000 0.646 17 V HN 0.470 nan 8.190 nan 0.000 0.447 18 R N -0.749 119.639 120.500 -0.187 0.000 2.096 18 R HA -0.209 4.132 4.340 0.001 0.000 0.235 18 R C 2.342 178.570 176.300 -0.120 0.000 1.127 18 R CA 1.929 57.921 56.100 -0.181 0.000 0.968 18 R CB -0.555 29.623 30.300 -0.203 0.000 0.861 18 R HN 0.684 nan 8.270 nan 0.000 0.440 19 H N 0.901 119.864 119.070 -0.177 0.000 2.326 19 H HA -0.016 4.540 4.556 0.001 0.000 0.301 19 H C 1.893 177.107 175.328 -0.189 0.000 1.081 19 H CA 1.715 57.664 56.048 -0.164 0.000 1.334 19 H CB -0.125 29.539 29.762 -0.163 0.000 1.385 19 H HN 0.065 nan 8.280 nan 0.000 0.504 20 I N 0.029 120.437 120.570 -0.271 0.000 2.179 20 I HA -0.245 3.926 4.170 0.001 0.000 0.242 20 I C 1.850 177.813 176.117 -0.257 0.000 1.088 20 I CA 0.821 61.927 61.300 -0.324 0.000 1.357 20 I CB -0.182 37.743 38.000 -0.124 0.000 1.051 20 I HN 0.331 nan 8.210 nan 0.000 0.409 21 I N 0.890 121.353 120.570 -0.177 0.000 2.315 21 I HA -0.216 3.955 4.170 0.001 0.000 0.248 21 I C 2.322 178.350 176.117 -0.148 0.000 1.117 21 I CA 1.685 62.905 61.300 -0.133 0.000 1.404 21 I CB -0.998 36.930 38.000 -0.120 0.000 1.071 21 I HN 0.271 nan 8.210 nan 0.000 0.419 22 K N 0.504 120.797 120.400 -0.178 0.000 2.186 22 K HA 0.026 4.346 4.320 0.001 0.000 0.202 22 K C 1.018 177.509 176.600 -0.181 0.000 1.052 22 K CA 0.706 56.903 56.287 -0.151 0.000 0.965 22 K CB 0.146 32.574 32.500 -0.120 0.000 0.746 22 K HN 0.313 nan 8.250 nan 0.000 0.457 23 N N 0.617 119.132 118.700 -0.309 0.000 2.170 23 N HA 0.007 4.748 4.740 0.001 0.000 0.222 23 N C -0.022 175.298 175.510 -0.315 0.000 1.218 23 N CA 0.287 53.149 53.050 -0.314 0.000 0.889 23 N CB 1.377 39.631 38.487 -0.388 0.000 1.083 23 N HN 0.200 nan 8.380 nan 0.000 0.520 24 T N -2.737 111.636 114.554 -0.301 0.000 2.804 24 T HA 0.302 4.653 4.350 0.001 0.000 0.290 24 T C 0.116 174.747 174.700 -0.116 0.000 1.099 24 T CA -0.496 61.472 62.100 -0.219 0.000 1.011 24 T CB 2.194 70.865 68.868 -0.329 0.000 1.291 24 T HN -0.307 nan 8.240 nan 0.000 0.523 25 Q N 0.378 120.146 119.800 -0.052 0.000 2.247 25 Q HA 0.254 4.594 4.340 0.001 0.000 0.204 25 Q C -0.468 175.534 176.000 0.002 0.000 0.872 25 Q CA 0.015 55.806 55.803 -0.019 0.000 0.951 25 Q CB 0.175 28.913 28.738 -0.001 0.000 1.099 25 Q HN 0.628 nan 8.270 nan 0.000 0.501 26 D N 1.748 122.153 120.400 0.008 0.000 2.354 26 D HA 0.161 4.801 4.640 0.001 0.000 0.247 26 D C 0.600 176.912 176.300 0.020 0.000 1.138 26 D CA 0.294 54.317 54.000 0.037 0.000 0.958 26 D CB 1.194 42.051 40.800 0.095 0.000 1.144 26 D HN 0.049 nan 8.370 nan 0.000 0.458 27 T N -2.763 111.810 114.554 0.031 0.000 2.950 27 T HA 0.707 5.058 4.350 0.001 0.000 0.288 27 T C -0.276 174.435 174.700 0.018 0.000 1.035 27 T CA -0.781 61.338 62.100 0.031 0.000 1.028 27 T CB 1.338 70.229 68.868 0.038 0.000 1.109 27 T HN 0.086 nan 8.240 nan 0.000 0.514 28 V N 0.871 120.795 119.914 0.016 0.000 2.760 28 V HA 0.688 4.808 4.120 0.001 0.000 0.309 28 V C -0.835 175.160 176.094 -0.166 0.000 1.077 28 V CA -0.946 61.337 62.300 -0.028 0.000 0.910 28 V CB 1.953 33.823 31.823 0.078 0.000 1.008 28 V HN 0.909 nan 8.190 nan 0.000 0.424 29 V N 4.941 124.682 119.914 -0.289 0.000 2.407 29 V HA 0.521 4.642 4.120 0.001 0.000 0.291 29 V C -0.305 175.559 176.094 -0.382 0.000 1.018 29 V CA -0.310 61.666 62.300 -0.540 0.000 0.842 29 V CB 1.411 32.663 31.823 -0.951 0.000 0.996 29 V HN 0.997 nan 8.190 nan 0.000 0.426 30 N N 6.697 125.207 118.700 -0.316 0.000 2.437 30 N HA 0.475 5.216 4.740 0.001 0.000 0.259 30 N C -0.924 174.520 175.510 -0.110 0.000 0.983 30 N CA -0.636 52.364 53.050 -0.083 0.000 0.937 30 N CB 0.983 39.590 38.487 0.200 0.000 1.122 30 N HN 0.681 nan 8.380 nan 0.000 0.499 31 I N 2.735 123.240 120.570 -0.109 0.000 2.330 31 I HA 0.275 4.446 4.170 0.001 0.000 0.289 31 I C -0.563 175.559 176.117 0.008 0.000 1.001 31 I CA -0.499 60.726 61.300 -0.125 0.000 1.193 31 I CB 1.325 39.254 38.000 -0.118 0.000 1.345 31 I HN 0.469 nan 8.210 nan 0.000 0.461 32 D N 5.702 126.143 120.400 0.068 0.000 2.990 32 D HA 0.093 4.733 4.640 0.001 0.000 0.227 32 D C 0.063 176.500 176.300 0.228 0.000 1.249 32 D CA -0.478 53.625 54.000 0.172 0.000 0.891 32 D CB 2.578 43.546 40.800 0.280 0.000 1.647 32 D HN 0.482 nan 8.370 nan 0.000 0.530 33 K N 3.040 123.537 120.400 0.162 0.000 2.366 33 K HA 0.118 4.438 4.320 0.001 0.000 0.198 33 K C 0.462 177.227 176.600 0.274 0.000 1.044 33 K CA 0.276 56.687 56.287 0.205 0.000 0.973 33 K CB 0.001 32.549 32.500 0.080 0.000 0.767 33 K HN 0.586 nan 8.250 nan 0.000 0.475 34 L N 2.378 123.687 121.223 0.143 0.000 3.573 34 L HA -0.224 4.117 4.340 0.001 0.000 0.578 34 L C 0.416 177.295 176.870 0.014 0.000 1.299 34 L CA 0.275 55.139 54.840 0.040 0.000 0.914 34 L CB -2.527 39.512 42.059 -0.034 0.000 1.563 34 L HN 0.460 nan 8.230 nan 0.000 0.860 35 T N -2.780 111.733 114.554 -0.068 0.000 2.833 35 T HA 0.239 4.590 4.350 0.001 0.000 0.312 35 T C 1.286 175.883 174.700 -0.172 0.000 1.085 35 T CA 0.382 62.429 62.100 -0.089 0.000 0.955 35 T CB 0.236 69.007 68.868 -0.162 0.000 1.353 35 T HN 0.396 nan 8.240 nan 0.000 0.544 36 Y N -0.234 119.986 120.300 -0.133 0.000 2.315 36 Y HA 0.144 4.694 4.550 0.001 0.000 0.288 36 Y C 2.356 178.000 175.900 -0.427 0.000 1.154 36 Y CA 0.717 58.697 58.100 -0.199 0.000 1.229 36 Y CB -1.132 37.218 38.460 -0.183 0.000 0.980 36 Y HN 0.572 nan 8.280 nan 0.000 0.540 37 A N 1.082 123.083 122.820 -1.366 0.000 2.178 37 A HA 0.351 4.671 4.320 0.001 0.000 0.211 37 A C 1.619 178.926 177.584 -0.462 0.000 1.157 37 A CA 0.345 51.703 52.037 -1.132 0.000 0.780 37 A CB -0.931 17.350 19.000 -1.198 0.000 0.828 37 A HN 0.519 nan 8.150 nan 0.000 0.476 38 G N 0.177 108.785 108.800 -0.320 0.000 2.353 38 G HA2 0.428 4.389 3.960 0.001 0.000 0.284 38 G HA3 0.428 4.389 3.960 0.001 0.000 0.284 38 G C -0.703 174.142 174.900 -0.091 0.000 1.172 38 G CA -0.316 44.697 45.100 -0.145 0.000 0.854 38 G HN 0.157 nan 8.290 nan 0.000 0.485 39 N N 2.309 120.989 118.700 -0.033 0.000 2.533 39 N HA 0.126 4.867 4.740 0.001 0.000 0.289 39 N C 1.122 176.619 175.510 -0.022 0.000 1.103 39 N CA -0.633 52.419 53.050 0.003 0.000 0.877 39 N CB 1.684 40.251 38.487 0.133 0.000 1.419 39 N HN 0.267 nan 8.380 nan 0.000 0.517 40 L N 2.014 123.168 121.223 -0.116 0.000 2.191 40 L HA -0.055 4.286 4.340 0.001 0.000 0.212 40 L C 1.571 178.400 176.870 -0.068 0.000 1.103 40 L CA 1.040 55.768 54.840 -0.187 0.000 0.769 40 L CB 0.012 41.906 42.059 -0.275 0.000 0.908 40 L HN 0.572 nan 8.230 nan 0.000 0.438 41 E N -0.290 119.940 120.200 0.050 0.000 2.333 41 E HA -0.147 4.204 4.350 0.001 0.000 0.198 41 E C 2.027 178.795 176.600 0.281 0.000 1.007 41 E CA 0.965 57.471 56.400 0.177 0.000 0.845 41 E CB 0.020 29.869 29.700 0.249 0.000 0.766 41 E HN 0.356 nan 8.360 nan 0.000 0.507 42 S N 0.289 116.128 115.700 0.232 0.000 2.561 42 S HA 0.056 4.527 4.470 0.001 0.000 0.225 42 S C 1.291 175.656 174.600 -0.392 0.000 0.977 42 S CA 0.493 58.637 58.200 -0.093 0.000 0.926 42 S CB 0.208 63.361 63.200 -0.079 0.000 0.769 42 S HN 0.197 nan 8.310 nan 0.000 0.533 43 L N 0.476 121.562 121.223 -0.229 0.000 3.014 43 L HA 0.275 4.616 4.340 0.001 0.000 0.263 43 L C 1.455 178.184 176.870 -0.234 0.000 1.207 43 L CA -0.048 54.610 54.840 -0.303 0.000 1.017 43 L CB 0.181 42.029 42.059 -0.351 0.000 1.360 43 L HN 0.103 nan 8.230 nan 0.000 0.560 44 S N 0.319 115.948 115.700 -0.118 0.000 2.374 44 S HA -0.190 4.281 4.470 0.001 0.000 0.227 44 S C 1.300 175.853 174.600 -0.078 0.000 1.037 44 S CA 1.643 59.806 58.200 -0.062 0.000 1.024 44 S CB -0.122 63.090 63.200 0.021 0.000 0.861 44 S HN 0.495 nan 8.310 nan 0.000 0.456 45 D N 1.050 121.399 120.400 -0.086 0.000 2.310 45 D HA -0.042 4.599 4.640 0.001 0.000 0.212 45 D C 1.320 177.549 176.300 -0.119 0.000 0.965 45 D CA 0.776 54.729 54.000 -0.079 0.000 0.879 45 D CB -0.124 40.640 40.800 -0.061 0.000 0.921 45 D HN 0.641 nan 8.370 nan 0.000 0.510 46 I N -4.079 116.372 120.570 -0.197 0.000 4.442 46 I HA 0.234 4.404 4.170 0.001 0.000 0.331 46 I C 1.335 177.272 176.117 -0.299 0.000 1.364 46 I CA -0.208 60.949 61.300 -0.238 0.000 1.207 46 I CB 0.187 38.005 38.000 -0.304 0.000 1.298 46 I HN -0.345 nan 8.210 nan 0.000 0.463 47 S N 1.446 116.978 115.700 -0.280 0.000 2.465 47 S HA -0.072 4.398 4.470 0.001 0.000 0.241 47 S C 1.596 176.235 174.600 0.064 0.000 1.000 47 S CA 1.440 59.547 58.200 -0.155 0.000 0.964 47 S CB -0.277 62.872 63.200 -0.084 0.000 0.763 47 S HN 0.513 nan 8.310 nan 0.000 0.512 48 E N 0.950 121.160 120.200 0.017 0.000 2.447 48 E HA 0.175 4.525 4.350 0.001 0.000 0.195 48 E C 0.757 177.397 176.600 0.066 0.000 1.028 48 E CA -0.030 56.400 56.400 0.051 0.000 0.876 48 E CB -0.079 29.633 29.700 0.020 0.000 0.885 48 E HN 0.301 nan 8.360 nan 0.000 0.500 49 S N 2.593 118.329 115.700 0.059 0.000 2.558 49 S HA -0.039 4.432 4.470 0.001 0.000 0.288 49 S C 1.287 175.951 174.600 0.106 0.000 1.318 49 S CA -0.210 58.029 58.200 0.064 0.000 1.056 49 S CB 0.371 63.597 63.200 0.043 0.000 0.853 49 S HN 0.272 nan 8.310 nan 0.000 0.505 50 N N 4.723 123.466 118.700 0.071 0.000 2.494 50 N HA -0.057 4.684 4.740 0.001 0.000 0.182 50 N C 0.842 176.397 175.510 0.075 0.000 1.076 50 N CA 0.438 53.529 53.050 0.068 0.000 0.908 50 N CB -0.139 38.374 38.487 0.044 0.000 0.967 50 N HN 0.596 nan 8.380 nan 0.000 0.449 51 R N -0.817 119.733 120.500 0.083 0.000 2.356 51 R HA 0.104 4.445 4.340 0.001 0.000 0.234 51 R C -0.736 175.642 176.300 0.129 0.000 0.929 51 R CA -0.101 56.047 56.100 0.080 0.000 1.084 51 R CB -0.002 30.329 30.300 0.052 0.000 1.105 51 R HN 0.257 nan 8.270 nan 0.000 0.515 52 Y N 0.174 120.477 120.300 0.005 0.000 2.442 52 Y HA 0.406 4.957 4.550 0.001 0.000 0.344 52 Y C -1.401 174.516 175.900 0.028 0.000 0.976 52 Y CA -1.162 56.936 58.100 -0.003 0.000 1.040 52 Y CB 1.444 39.893 38.460 -0.018 0.000 1.228 52 Y HN -0.155 nan 8.280 nan 0.000 0.451 53 N N 5.114 123.337 118.700 -0.794 0.000 2.235 53 N HA 0.329 5.069 4.740 0.001 0.000 0.293 53 N C -2.179 172.865 175.510 -0.777 0.000 1.083 53 N CA -0.449 52.259 53.050 -0.571 0.000 0.801 53 N CB 2.533 40.908 38.487 -0.187 0.000 1.559 53 N HN 0.582 nan 8.380 nan 0.000 0.472 54 F N 1.261 120.880 119.950 -0.551 0.000 2.495 54 F HA 0.437 4.965 4.527 0.001 0.000 0.327 54 F C -0.623 175.081 175.800 -0.161 0.000 1.103 54 F CA -0.526 57.267 58.000 -0.345 0.000 0.949 54 F CB 1.244 40.169 39.000 -0.125 0.000 1.142 54 F HN 0.186 nan 8.300 nan 0.000 0.457 55 E N 4.430 123.984 120.200 -1.077 0.000 2.216 55 E HA 0.085 4.436 4.350 0.001 0.000 0.260 55 E C -1.283 174.707 176.600 -1.016 0.000 0.880 55 E CA -0.466 55.448 56.400 -0.810 0.000 0.765 55 E CB 1.278 30.730 29.700 -0.413 0.000 1.174 55 E HN 0.791 nan 8.360 nan 0.000 0.417 56 H N 2.123 120.651 119.070 -0.903 0.000 3.004 56 H HA 0.472 5.029 4.556 0.001 0.000 0.267 56 H C -0.902 174.293 175.328 -0.222 0.000 1.165 56 H CA -0.240 55.532 56.048 -0.459 0.000 1.450 56 H CB 0.281 29.971 29.762 -0.121 0.000 1.488 56 H HN 0.569 nan 8.280 nan 0.000 0.478 57 A N 4.553 127.323 122.820 -0.084 0.000 2.610 57 A HA 0.196 4.516 4.320 0.001 0.000 0.291 57 A C -1.481 176.077 177.584 -0.045 0.000 1.086 57 A CA -0.971 50.995 52.037 -0.117 0.000 0.677 57 A CB 1.706 20.639 19.000 -0.112 0.000 1.278 57 A HN 0.687 nan 8.150 nan 0.000 0.414 58 D N 1.064 121.434 120.400 -0.050 0.000 2.232 58 D HA 0.352 4.993 4.640 0.001 0.000 0.242 58 D C 1.500 177.796 176.300 -0.007 0.000 1.093 58 D CA -0.325 53.665 54.000 -0.016 0.000 0.845 58 D CB 0.982 41.768 40.800 -0.023 0.000 1.124 58 D HN 0.570 nan 8.370 nan 0.000 0.467 59 I N 0.477 121.055 120.570 0.013 0.000 2.850 59 I HA -0.163 4.008 4.170 0.001 0.000 0.266 59 I C 1.404 177.518 176.117 -0.005 0.000 1.257 59 I CA 0.488 61.795 61.300 0.012 0.000 1.465 59 I CB -0.385 37.636 38.000 0.036 0.000 1.091 59 I HN 0.170 nan 8.210 nan 0.000 0.467 60 C N 1.009 120.311 119.300 0.003 0.000 2.539 60 C HA 0.060 4.521 4.460 0.001 0.000 0.268 60 C C 1.312 176.299 174.990 -0.005 0.000 1.395 60 C CA 0.098 59.119 59.018 0.005 0.000 1.757 60 C CB -1.419 26.334 27.740 0.020 0.000 1.851 60 C HN 0.497 nan 8.230 nan 0.000 0.545 61 D N 0.763 121.154 120.400 -0.014 0.000 2.551 61 D HA 0.108 4.748 4.640 0.001 0.000 0.223 61 D C 1.191 177.477 176.300 -0.024 0.000 1.144 61 D CA 0.340 54.328 54.000 -0.019 0.000 1.025 61 D CB 0.457 41.240 40.800 -0.028 0.000 1.085 61 D HN 0.184 nan 8.370 nan 0.000 0.506 62 S N 1.589 117.271 115.700 -0.030 0.000 2.372 62 S HA -0.277 4.194 4.470 0.001 0.000 0.227 62 S C 2.021 176.598 174.600 -0.038 0.000 1.044 62 S CA 1.500 59.671 58.200 -0.049 0.000 1.050 62 S CB -0.092 63.077 63.200 -0.053 0.000 0.901 62 S HN 0.673 nan 8.310 nan 0.000 0.447 63 A N 1.163 123.969 122.820 -0.024 0.000 1.883 63 A HA -0.193 4.127 4.320 0.001 0.000 0.217 63 A C 2.091 179.670 177.584 -0.008 0.000 1.186 63 A CA 2.092 54.119 52.037 -0.016 0.000 0.624 63 A CB -0.696 18.296 19.000 -0.013 0.000 0.822 63 A HN 0.485 nan 8.150 nan 0.000 0.444 64 E N -0.059 120.135 120.200 -0.010 0.000 2.072 64 E HA -0.109 4.242 4.350 0.001 0.000 0.190 64 E C 1.742 178.355 176.600 0.022 0.000 0.982 64 E CA 1.093 57.491 56.400 -0.003 0.000 0.803 64 E CB -0.227 29.459 29.700 -0.023 0.000 0.755 64 E HN 0.474 nan 8.360 nan 0.000 0.453 65 I N 0.798 121.382 120.570 0.024 0.000 2.315 65 I HA -0.191 3.980 4.170 0.001 0.000 0.248 65 I C 2.020 178.220 176.117 0.137 0.000 1.117 65 I CA 1.356 62.708 61.300 0.086 0.000 1.404 65 I CB -1.500 36.533 38.000 0.056 0.000 1.071 65 I HN 0.172 nan 8.210 nan 0.000 0.419 66 T N 0.570 115.141 114.554 0.028 0.000 2.708 66 T HA -0.196 4.154 4.350 0.001 0.000 0.266 66 T C 2.099 176.852 174.700 0.088 0.000 1.037 66 T CA 1.287 63.392 62.100 0.007 0.000 1.146 66 T CB -0.232 68.618 68.868 -0.029 0.000 0.865 66 T HN 0.270 nan 8.240 nan 0.000 0.435 67 R N 0.489 121.028 120.500 0.066 0.000 2.091 67 R HA -0.037 4.303 4.340 0.001 0.000 0.238 67 R C 2.372 178.732 176.300 0.100 0.000 1.136 67 R CA 1.305 57.443 56.100 0.064 0.000 0.959 67 R CB -0.414 29.905 30.300 0.033 0.000 0.856 67 R HN 0.413 nan 8.270 nan 0.000 0.437 68 I N -0.063 120.588 120.570 0.135 0.000 2.252 68 I HA -0.263 3.907 4.170 0.001 0.000 0.245 68 I C 1.865 178.097 176.117 0.192 0.000 1.102 68 I CA 1.115 62.523 61.300 0.179 0.000 1.385 68 I CB -0.296 37.761 38.000 0.094 0.000 1.064 68 I HN 0.108 nan 8.210 nan 0.000 0.414 69 F N 1.364 121.290 119.950 -0.040 0.000 2.134 69 F HA -0.207 4.321 4.527 0.001 0.000 0.299 69 F C 2.638 178.386 175.800 -0.087 0.000 1.097 69 F CA 1.438 59.325 58.000 -0.188 0.000 1.264 69 F CB -0.354 38.419 39.000 -0.379 0.000 1.001 69 F HN 0.026 nan 8.300 nan 0.000 0.479 70 E N -0.145 120.175 120.200 0.200 0.000 2.110 70 E HA -0.241 4.110 4.350 0.001 0.000 0.193 70 E C 2.133 178.782 176.600 0.082 0.000 0.988 70 E CA 0.933 57.435 56.400 0.170 0.000 0.804 70 E CB -0.561 29.211 29.700 0.120 0.000 0.745 70 E HN 0.548 nan 8.360 nan 0.000 0.458 71 Q N -0.567 119.246 119.800 0.020 0.000 2.049 71 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 71 Q C 1.385 177.226 176.000 -0.264 0.000 0.971 71 Q CA 1.168 56.875 55.803 -0.160 0.000 0.833 71 Q CB 0.041 28.603 28.738 -0.293 0.000 0.896 71 Q HN 0.317 nan 8.270 nan 0.000 0.434 72 Y N 0.234 120.505 120.300 -0.047 0.000 2.510 72 Y HA 0.116 4.666 4.550 0.001 0.000 0.273 72 Y C 0.163 176.051 175.900 -0.021 0.000 1.119 72 Y CA 0.003 58.066 58.100 -0.061 0.000 1.286 72 Y CB 0.616 38.998 38.460 -0.130 0.000 1.061 72 Y HN 0.049 nan 8.280 nan 0.000 0.542 73 Q N 0.460 120.348 119.800 0.148 0.000 2.447 73 Q HA -0.178 4.163 4.340 0.001 0.000 0.348 73 Q C -2.573 173.569 176.000 0.237 0.000 1.421 73 Q CA 0.402 56.355 55.803 0.250 0.000 0.978 73 Q CB -1.644 27.222 28.738 0.214 0.000 1.191 73 Q HN 0.346 nan 8.270 nan 0.000 0.371 74 P HA 0.016 nan 4.420 nan 0.000 0.269 74 P C 0.256 177.769 177.300 0.355 0.000 1.215 74 P CA 0.030 63.199 63.100 0.115 0.000 0.780 74 P CB 0.737 32.361 31.700 -0.127 0.000 0.898 75 D N 0.054 120.604 120.400 0.251 0.000 2.366 75 D HA 0.233 4.874 4.640 0.001 0.000 0.205 75 D C 0.625 177.029 176.300 0.173 0.000 1.022 75 D CA 0.644 54.820 54.000 0.293 0.000 0.868 75 D CB 0.788 41.684 40.800 0.160 0.000 0.953 75 D HN 0.485 nan 8.370 nan 0.000 0.514 76 A N 0.089 122.915 122.820 0.009 0.000 2.610 76 A HA 0.574 4.894 4.320 0.001 0.000 0.291 76 A C -1.437 176.010 177.584 -0.228 0.000 1.086 76 A CA -0.520 51.357 52.037 -0.267 0.000 0.677 76 A CB 1.690 20.574 19.000 -0.193 0.000 1.278 76 A HN -0.108 nan 8.150 nan 0.000 0.414 77 V N 0.960 120.672 119.914 -0.337 0.000 2.709 77 V HA 0.630 4.751 4.120 0.001 0.000 0.308 77 V C -0.508 175.355 176.094 -0.385 0.000 1.062 77 V CA -0.206 61.898 62.300 -0.326 0.000 0.901 77 V CB 1.798 33.425 31.823 -0.327 0.000 1.003 77 V HN 0.860 nan 8.190 nan 0.000 0.425 78 M N 4.115 123.524 119.600 -0.318 0.000 2.022 78 M HA 0.381 4.862 4.480 0.001 0.000 0.298 78 M C -1.101 175.037 176.300 -0.270 0.000 0.909 78 M CA -0.560 54.543 55.300 -0.329 0.000 0.914 78 M CB 1.200 33.639 32.600 -0.268 0.000 1.486 78 M HN 0.778 nan 8.290 nan 0.000 0.415 79 H N 3.956 122.777 119.070 -0.415 0.000 2.820 79 H HA 0.386 4.943 4.556 0.001 0.000 0.278 79 H C -0.455 174.741 175.328 -0.219 0.000 1.142 79 H CA -0.165 55.734 56.048 -0.248 0.000 1.346 79 H CB 0.529 30.217 29.762 -0.122 0.000 1.438 79 H HN 0.680 nan 8.280 nan 0.000 0.473 80 L N 3.696 124.725 121.223 -0.322 0.000 2.701 80 L HA 0.416 4.757 4.340 0.001 0.000 0.238 80 L C 1.179 177.865 176.870 -0.307 0.000 1.106 80 L CA 0.385 55.008 54.840 -0.362 0.000 0.898 80 L CB -0.013 41.886 42.059 -0.266 0.000 1.188 80 L HN 0.614 nan 8.230 nan 0.000 0.508 81 A N 0.857 123.547 122.820 -0.216 0.000 2.548 81 A HA 0.574 4.895 4.320 0.001 0.000 0.247 81 A C 0.425 177.938 177.584 -0.119 0.000 1.067 81 A CA 0.867 52.850 52.037 -0.090 0.000 0.757 81 A CB -0.322 18.719 19.000 0.068 0.000 0.996 81 A HN 0.356 nan 8.150 nan 0.000 0.504 82 A N 2.445 125.211 122.820 -0.089 0.000 2.522 82 A HA 0.596 4.917 4.320 0.001 0.000 0.291 82 A C -1.067 176.451 177.584 -0.110 0.000 1.039 82 A CA -0.743 51.253 52.037 -0.068 0.000 0.643 82 A CB 0.521 19.502 19.000 -0.032 0.000 1.310 82 A HN 0.666 nan 8.150 nan 0.000 0.436 83 E N 1.254 121.342 120.200 -0.186 0.000 2.167 83 E HA 0.396 4.747 4.350 0.001 0.000 0.284 83 E C 0.599 177.139 176.600 -0.099 0.000 1.016 83 E CA 0.487 56.638 56.400 -0.415 0.000 0.817 83 E CB 1.390 30.345 29.700 -1.241 0.000 1.080 83 E HN 0.742 nan 8.360 nan 0.000 0.397 84 S N 2.113 117.812 115.700 -0.003 0.000 2.559 84 S HA 0.032 4.503 4.470 0.001 0.000 0.226 84 S C 0.376 174.861 174.600 -0.192 0.000 1.000 84 S CA -0.180 57.988 58.200 -0.053 0.000 0.948 84 S CB 0.041 63.256 63.200 0.024 0.000 0.870 84 S HN 0.407 nan 8.310 nan 0.000 0.497 85 H N 1.680 120.757 119.070 0.012 0.000 2.640 85 H HA 0.560 5.117 4.556 0.001 0.000 0.297 85 H C 1.093 176.395 175.328 -0.042 0.000 1.073 85 H CA -0.730 55.309 56.048 -0.015 0.000 1.305 85 H CB 1.029 30.809 29.762 0.030 0.000 1.404 85 H HN -0.065 nan 8.280 nan 0.000 0.459 86 V N 3.973 123.751 119.914 -0.227 0.000 2.282 86 V HA -0.310 3.811 4.120 0.001 0.000 0.249 86 V C 1.673 177.564 176.094 -0.338 0.000 1.057 86 V CA 2.324 64.492 62.300 -0.220 0.000 1.032 86 V CB -0.147 31.655 31.823 -0.035 0.000 0.645 86 V HN 0.776 nan 8.190 nan 0.000 0.447 87 D N -0.452 119.603 120.400 -0.575 0.000 2.149 87 D HA -0.153 4.488 4.640 0.001 0.000 0.198 87 D C 2.397 178.640 176.300 -0.096 0.000 0.990 87 D CA 1.189 55.008 54.000 -0.302 0.000 0.839 87 D CB -0.234 40.481 40.800 -0.143 0.000 0.948 87 D HN 0.435 nan 8.370 nan 0.000 0.460 88 R N 0.554 120.901 120.500 -0.255 0.000 2.115 88 R HA -0.049 4.291 4.340 0.001 0.000 0.226 88 R C 2.432 178.671 176.300 -0.101 0.000 1.100 88 R CA 1.140 57.163 56.100 -0.127 0.000 0.980 88 R CB -0.156 30.059 30.300 -0.141 0.000 0.875 88 R HN 0.153 nan 8.270 nan 0.000 0.445 89 S N 0.567 115.961 115.700 -0.510 0.000 2.447 89 S HA -0.052 4.419 4.470 0.001 0.000 0.233 89 S C 1.925 176.292 174.600 -0.388 0.000 1.006 89 S CA 0.686 58.293 58.200 -0.989 0.000 0.957 89 S CB -0.218 62.055 63.200 -1.546 0.000 0.773 89 S HN 0.220 nan 8.310 nan 0.000 0.507 90 I N 2.227 122.661 120.570 -0.228 0.000 2.353 90 I HA -0.105 4.065 4.170 0.001 0.000 0.248 90 I C 2.779 178.858 176.117 -0.063 0.000 1.119 90 I CA 1.604 62.828 61.300 -0.126 0.000 1.417 90 I CB -0.488 37.446 38.000 -0.110 0.000 1.078 90 I HN 0.571 nan 8.210 nan 0.000 0.421 91 T N -2.887 111.658 114.554 -0.015 0.000 3.037 91 T HA 0.177 4.527 4.350 0.001 0.000 0.252 91 T C 1.139 175.871 174.700 0.052 0.000 1.073 91 T CA 0.432 62.551 62.100 0.030 0.000 1.091 91 T CB 0.303 69.222 68.868 0.084 0.000 0.935 91 T HN 0.302 nan 8.240 nan 0.000 0.488 92 G N 2.816 111.654 108.800 0.064 0.000 4.142 92 G HA2 0.478 4.439 3.960 0.001 0.000 0.310 92 G HA3 0.478 4.439 3.960 0.001 0.000 0.310 92 G C -1.621 173.379 174.900 0.165 0.000 1.384 92 G CA -1.057 44.111 45.100 0.114 0.000 0.838 92 G HN 0.100 nan 8.290 nan 0.000 0.512 93 P HA -0.070 nan 4.420 nan 0.000 0.221 93 P C 2.025 179.466 177.300 0.234 0.000 1.150 93 P CA 1.098 64.260 63.100 0.103 0.000 0.800 93 P CB 0.508 32.214 31.700 0.010 0.000 0.787 94 A N 1.337 124.261 122.820 0.172 0.000 1.892 94 A HA -0.176 4.145 4.320 0.001 0.000 0.218 94 A C 2.550 180.236 177.584 0.170 0.000 1.188 94 A CA 2.559 54.683 52.037 0.145 0.000 0.631 94 A CB -1.624 17.437 19.000 0.101 0.000 0.822 94 A HN 0.263 nan 8.150 nan 0.000 0.447 95 A N -1.511 121.429 122.820 0.199 0.000 1.972 95 A HA 0.021 4.342 4.320 0.001 0.000 0.219 95 A C 1.897 179.513 177.584 0.052 0.000 1.169 95 A CA 1.551 53.648 52.037 0.100 0.000 0.635 95 A CB -0.701 18.322 19.000 0.039 0.000 0.810 95 A HN 0.477 nan 8.150 nan 0.000 0.446 96 F N -0.064 119.934 119.950 0.079 0.000 2.206 96 F HA -0.063 4.464 4.527 0.001 0.000 0.298 96 F C 2.154 177.999 175.800 0.075 0.000 1.090 96 F CA 0.574 58.633 58.000 0.098 0.000 1.323 96 F CB -0.296 38.777 39.000 0.122 0.000 1.028 96 F HN 0.105 nan 8.300 nan 0.000 0.492 97 I N 0.368 121.083 120.570 0.242 0.000 2.179 97 I HA -0.225 3.946 4.170 0.001 0.000 0.242 97 I C 2.149 178.327 176.117 0.102 0.000 1.088 97 I CA 1.509 62.896 61.300 0.144 0.000 1.357 97 I CB -1.340 36.727 38.000 0.111 0.000 1.051 97 I HN 0.238 nan 8.210 nan 0.000 0.409 98 E N 0.307 120.561 120.200 0.090 0.000 2.031 98 E HA -0.170 4.180 4.350 0.001 0.000 0.193 98 E C 2.153 178.788 176.600 0.058 0.000 0.994 98 E CA 1.990 58.428 56.400 0.064 0.000 0.800 98 E CB -0.212 29.520 29.700 0.054 0.000 0.752 98 E HN 0.397 nan 8.360 nan 0.000 0.447 99 T N 0.978 115.555 114.554 0.038 0.000 2.809 99 T HA -0.046 4.305 4.350 0.001 0.000 0.260 99 T C 1.574 176.316 174.700 0.070 0.000 1.039 99 T CA 1.072 63.191 62.100 0.031 0.000 1.141 99 T CB -0.157 68.692 68.868 -0.031 0.000 0.869 99 T HN 0.048 nan 8.240 nan 0.000 0.437 100 N N 0.913 119.657 118.700 0.073 0.000 2.250 100 N HA 0.136 4.877 4.740 0.001 0.000 0.181 100 N C 1.793 177.372 175.510 0.115 0.000 1.017 100 N CA 0.818 53.932 53.050 0.107 0.000 0.866 100 N CB -0.145 38.411 38.487 0.115 0.000 0.985 100 N HN 0.401 nan 8.380 nan 0.000 0.429 101 I N -0.423 120.203 120.570 0.095 0.000 2.522 101 I HA -0.047 4.124 4.170 0.001 0.000 0.240 101 I C 1.885 178.049 176.117 0.078 0.000 1.078 101 I CA 0.424 61.768 61.300 0.075 0.000 1.422 101 I CB -0.429 37.608 38.000 0.062 0.000 1.188 101 I HN -0.170 nan 8.210 nan 0.000 0.442 102 V N 1.632 121.594 119.914 0.080 0.000 2.407 102 V HA -0.179 3.942 4.120 0.001 0.000 0.248 102 V C 2.579 178.751 176.094 0.129 0.000 1.055 102 V CA 2.154 64.520 62.300 0.111 0.000 1.049 102 V CB -1.479 30.393 31.823 0.082 0.000 0.662 102 V HN 0.608 nan 8.190 nan 0.000 0.455 103 G N -0.457 108.396 108.800 0.089 0.000 2.408 103 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 103 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 103 G C 1.688 176.599 174.900 0.018 0.000 1.150 103 G CA 1.421 46.558 45.100 0.063 0.000 0.776 103 G HN 0.467 nan 8.290 nan 0.000 0.542 104 T N -0.105 114.482 114.554 0.056 0.000 2.777 104 T HA -0.129 4.221 4.350 0.001 0.000 0.266 104 T C 1.939 176.508 174.700 -0.219 0.000 1.040 104 T CA 1.214 63.295 62.100 -0.032 0.000 1.141 104 T CB -0.307 68.599 68.868 0.064 0.000 0.868 104 T HN 0.382 nan 8.240 nan 0.000 0.444 105 Y N 2.450 122.594 120.300 -0.260 0.000 2.128 105 Y HA -0.106 4.445 4.550 0.001 0.000 0.284 105 Y C 2.501 178.224 175.900 -0.295 0.000 1.154 105 Y CA 1.051 58.926 58.100 -0.375 0.000 1.149 105 Y CB -0.885 37.447 38.460 -0.214 0.000 0.976 105 Y HN 0.162 nan 8.280 nan 0.000 0.505 106 A N 0.228 122.812 122.820 -0.394 0.000 1.902 106 A HA -0.181 4.140 4.320 0.001 0.000 0.217 106 A C 2.209 179.568 177.584 -0.374 0.000 1.181 106 A CA 1.828 53.624 52.037 -0.401 0.000 0.623 106 A CB -1.221 17.706 19.000 -0.122 0.000 0.818 106 A HN 0.568 nan 8.150 nan 0.000 0.443 107 L N -0.463 120.579 121.223 -0.301 0.000 2.109 107 L HA -0.003 4.338 4.340 0.001 0.000 0.207 107 L C 2.225 178.910 176.870 -0.307 0.000 1.086 107 L CA 1.447 56.148 54.840 -0.232 0.000 0.760 107 L CB -0.506 41.435 42.059 -0.196 0.000 0.910 107 L HN 0.383 nan 8.230 nan 0.000 0.437 108 L N -0.682 120.229 121.223 -0.520 0.000 2.083 108 L HA -0.180 4.161 4.340 0.001 0.000 0.209 108 L C 2.634 179.220 176.870 -0.472 0.000 1.083 108 L CA 1.102 55.507 54.840 -0.726 0.000 0.752 108 L CB -0.575 40.742 42.059 -1.236 0.000 0.899 108 L HN 0.299 nan 8.230 nan 0.000 0.433 109 E N -0.322 119.596 120.200 -0.471 0.000 2.072 109 E HA -0.155 4.196 4.350 0.001 0.000 0.191 109 E C 2.339 178.791 176.600 -0.246 0.000 0.985 109 E CA 1.070 57.308 56.400 -0.269 0.000 0.801 109 E CB -0.183 29.286 29.700 -0.386 0.000 0.750 109 E HN 0.294 nan 8.360 nan 0.000 0.452 110 V N 1.430 121.148 119.914 -0.325 0.000 2.358 110 V HA -0.227 3.893 4.120 0.001 0.000 0.246 110 V C 2.415 178.223 176.094 -0.478 0.000 1.047 110 V CA 1.747 63.806 62.300 -0.401 0.000 1.035 110 V CB -0.744 30.771 31.823 -0.513 0.000 0.658 110 V HN 0.235 nan 8.190 nan 0.000 0.452 111 A N -0.055 122.523 122.820 -0.402 0.000 1.930 111 A HA -0.223 4.097 4.320 0.001 0.000 0.217 111 A C 2.404 180.020 177.584 0.053 0.000 1.175 111 A CA 1.882 53.842 52.037 -0.129 0.000 0.627 111 A CB -0.524 18.609 19.000 0.220 0.000 0.815 111 A HN 0.492 nan 8.150 nan 0.000 0.443 112 R N 0.087 120.590 120.500 0.005 0.000 2.070 112 R HA -0.143 4.197 4.340 0.001 0.000 0.233 112 R C 2.024 178.393 176.300 0.114 0.000 1.137 112 R CA 1.896 58.063 56.100 0.113 0.000 0.945 112 R CB -0.277 30.027 30.300 0.006 0.000 0.845 112 R HN 0.495 nan 8.270 nan 0.000 0.430 113 K N -0.677 119.715 120.400 -0.014 0.000 2.097 113 K HA -0.214 4.107 4.320 0.001 0.000 0.206 113 K C 2.020 178.613 176.600 -0.012 0.000 1.049 113 K CA 1.667 57.933 56.287 -0.036 0.000 0.933 113 K CB -0.355 32.103 32.500 -0.070 0.000 0.717 113 K HN 0.259 nan 8.250 nan 0.000 0.442 114 Y N 0.132 120.355 120.300 -0.130 0.000 2.133 114 Y HA -0.261 4.289 4.550 0.001 0.000 0.287 114 Y C 2.199 178.030 175.900 -0.115 0.000 1.134 114 Y CA 1.456 59.488 58.100 -0.113 0.000 1.133 114 Y CB -0.520 37.867 38.460 -0.122 0.000 0.987 114 Y HN 0.214 nan 8.280 nan 0.000 0.502 115 W N 1.098 122.180 121.300 -0.364 0.000 2.338 115 W HA -0.178 4.482 4.660 0.001 0.000 0.304 115 W C 2.319 178.655 176.519 -0.305 0.000 1.212 115 W CA 2.430 59.475 57.345 -0.501 0.000 1.264 115 W CB -0.710 28.527 29.460 -0.371 0.000 1.142 115 W HN 0.018 nan 8.180 nan 0.000 0.512 116 S N 0.290 115.764 115.700 -0.376 0.000 2.419 116 S HA -0.111 4.360 4.470 0.001 0.000 0.233 116 S C 1.729 176.046 174.600 -0.471 0.000 1.016 116 S CA 1.261 59.110 58.200 -0.585 0.000 0.974 116 S CB -0.627 62.425 63.200 -0.245 0.000 0.786 116 S HN 0.391 nan 8.310 nan 0.000 0.492 117 A N 0.305 122.900 122.820 -0.375 0.000 2.345 117 A HA 0.423 4.744 4.320 0.001 0.000 0.225 117 A C 0.623 178.009 177.584 -0.330 0.000 1.243 117 A CA -0.201 51.657 52.037 -0.298 0.000 0.875 117 A CB -0.079 18.797 19.000 -0.207 0.000 0.929 117 A HN 0.342 nan 8.150 nan 0.000 0.502 118 L N -0.373 120.587 121.223 -0.439 0.000 2.466 118 L HA 0.397 4.738 4.340 0.001 0.000 0.257 118 L C 1.290 178.007 176.870 -0.255 0.000 1.189 118 L CA -0.445 54.175 54.840 -0.368 0.000 0.813 118 L CB 0.463 42.278 42.059 -0.408 0.000 1.118 118 L HN 0.333 nan 8.230 nan 0.000 0.471 119 G N -0.343 108.358 108.800 -0.166 0.000 2.569 119 G HA2 0.052 4.012 3.960 0.001 0.000 0.249 119 G HA3 0.052 4.012 3.960 0.001 0.000 0.249 119 G C 0.655 175.495 174.900 -0.100 0.000 1.216 119 G CA -0.269 44.763 45.100 -0.114 0.000 0.845 119 G HN 0.891 nan 8.290 nan 0.000 0.568 120 E N 0.332 120.484 120.200 -0.080 0.000 2.086 120 E HA -0.292 4.059 4.350 0.001 0.000 0.205 120 E C 1.899 178.491 176.600 -0.014 0.000 1.027 120 E CA 2.200 58.567 56.400 -0.055 0.000 0.830 120 E CB -0.053 29.625 29.700 -0.036 0.000 0.751 120 E HN 0.703 nan 8.360 nan 0.000 0.456 121 D N 0.434 120.834 120.400 -0.000 0.000 2.095 121 D HA -0.258 4.382 4.640 0.001 0.000 0.192 121 D C 1.982 178.318 176.300 0.060 0.000 0.990 121 D CA 1.326 55.344 54.000 0.030 0.000 0.836 121 D CB -0.673 40.142 40.800 0.026 0.000 0.979 121 D HN 0.173 nan 8.370 nan 0.000 0.447 122 K N 1.258 121.689 120.400 0.053 0.000 2.152 122 K HA -0.179 4.142 4.320 0.001 0.000 0.206 122 K C 2.294 178.985 176.600 0.152 0.000 1.048 122 K CA 1.120 57.468 56.287 0.101 0.000 0.933 122 K CB -0.006 32.535 32.500 0.068 0.000 0.721 122 K HN 0.044 nan 8.250 nan 0.000 0.447 123 K N 0.564 120.998 120.400 0.058 0.000 2.097 123 K HA -0.111 4.210 4.320 0.001 0.000 0.205 123 K C 1.385 178.173 176.600 0.313 0.000 1.050 123 K CA 1.661 57.986 56.287 0.063 0.000 0.938 123 K CB -0.012 32.355 32.500 -0.222 0.000 0.718 123 K HN 0.265 nan 8.250 nan 0.000 0.442 124 N N 0.146 118.973 118.700 0.211 0.000 2.331 124 N HA -0.056 4.685 4.740 0.001 0.000 0.180 124 N C 0.911 176.568 175.510 0.245 0.000 1.019 124 N CA 0.505 53.696 53.050 0.234 0.000 0.881 124 N CB 0.097 38.667 38.487 0.140 0.000 0.972 124 N HN 0.222 nan 8.380 nan 0.000 0.435 125 N N 0.265 119.107 118.700 0.237 0.000 2.373 125 N HA -0.018 4.722 4.740 0.001 0.000 0.181 125 N C -0.018 175.645 175.510 0.255 0.000 1.082 125 N CA -0.019 53.152 53.050 0.202 0.000 0.885 125 N CB 0.006 38.583 38.487 0.150 0.000 0.977 125 N HN 0.116 nan 8.380 nan 0.000 0.462 126 F N 2.737 122.823 119.950 0.227 0.000 2.595 126 F HA 0.075 4.602 4.527 0.001 0.000 0.359 126 F C 0.416 176.323 175.800 0.178 0.000 1.147 126 F CA 0.177 58.331 58.000 0.257 0.000 1.341 126 F CB 0.522 39.783 39.000 0.436 0.000 1.104 126 F HN -0.215 nan 8.300 nan 0.000 0.603 127 R N 5.922 126.013 120.500 -0.682 0.000 2.564 127 R HA 0.269 4.609 4.340 0.001 0.000 0.284 127 R C -1.967 173.995 176.300 -0.564 0.000 1.031 127 R CA -0.794 55.050 56.100 -0.426 0.000 0.904 127 R CB 1.500 31.672 30.300 -0.213 0.000 1.199 127 R HN 0.682 nan 8.270 nan 0.000 0.443 128 F N 3.271 123.028 119.950 -0.322 0.000 2.366 128 F HA 0.296 4.824 4.527 0.001 0.000 0.366 128 F C -0.069 175.755 175.800 0.039 0.000 1.096 128 F CA -0.612 57.311 58.000 -0.127 0.000 1.060 128 F CB 0.497 39.506 39.000 0.014 0.000 1.282 128 F HN 0.476 nan 8.300 nan 0.000 0.450 129 H N 4.689 123.590 119.070 -0.281 0.000 2.652 129 H HA 0.194 4.751 4.556 0.001 0.000 0.298 129 H C -1.006 174.264 175.328 -0.096 0.000 1.076 129 H CA -0.722 55.255 56.048 -0.118 0.000 1.360 129 H CB 0.419 30.085 29.762 -0.160 0.000 1.421 129 H HN 0.712 nan 8.280 nan 0.000 0.464 130 H N 5.337 124.560 119.070 0.254 0.000 2.594 130 H HA 0.213 4.770 4.556 0.001 0.000 0.304 130 H C -0.916 174.430 175.328 0.029 0.000 1.068 130 H CA -0.665 55.474 56.048 0.153 0.000 1.308 130 H CB 0.190 30.135 29.762 0.305 0.000 1.409 130 H HN 0.540 nan 8.280 nan 0.000 0.460 131 I N 4.428 124.682 120.570 -0.527 0.000 2.337 131 I HA 0.196 4.366 4.170 0.001 0.000 0.291 131 I C 0.471 176.273 176.117 -0.524 0.000 1.046 131 I CA 0.481 61.501 61.300 -0.466 0.000 1.324 131 I CB 0.795 38.517 38.000 -0.465 0.000 1.409 131 I HN 0.523 nan 8.210 nan 0.000 0.494 132 S N 3.467 118.975 115.700 -0.321 0.000 2.841 132 S HA 0.717 5.187 4.470 0.001 0.000 0.318 132 S C -0.374 174.124 174.600 -0.169 0.000 1.127 132 S CA -0.427 57.606 58.200 -0.278 0.000 0.883 132 S CB 1.684 64.743 63.200 -0.236 0.000 1.271 132 S HN 0.618 nan 8.310 nan 0.000 0.567 133 T N -0.107 114.320 114.554 -0.211 0.000 2.942 133 T HA 0.378 4.729 4.350 0.001 0.000 0.289 133 T C 0.152 174.647 174.700 -0.341 0.000 1.044 133 T CA -0.319 61.663 62.100 -0.198 0.000 1.023 133 T CB 0.989 69.795 68.868 -0.104 0.000 1.123 133 T HN 0.700 nan 8.240 nan 0.000 0.512 134 D N 1.187 121.412 120.400 -0.291 0.000 2.317 134 D HA -0.050 4.590 4.640 0.001 0.000 0.211 134 D C 1.206 177.127 176.300 -0.632 0.000 0.966 134 D CA 0.768 54.561 54.000 -0.346 0.000 0.876 134 D CB -0.133 40.623 40.800 -0.073 0.000 0.927 134 D HN 0.761 nan 8.370 nan 0.000 0.519 135 E N 0.379 120.230 120.200 -0.583 0.000 2.401 135 E HA -0.101 4.249 4.350 0.001 0.000 0.199 135 E C 2.197 178.493 176.600 -0.506 0.000 1.023 135 E CA 0.906 56.984 56.400 -0.536 0.000 0.859 135 E CB 0.007 29.570 29.700 -0.227 0.000 0.780 135 E HN 0.418 nan 8.360 nan 0.000 0.523 136 V N -1.813 117.643 119.914 -0.764 0.000 2.759 136 V HA -0.217 3.903 4.120 0.001 0.000 0.256 136 V C 1.577 177.128 176.094 -0.905 0.000 1.080 136 V CA 1.289 63.018 62.300 -0.952 0.000 1.101 136 V CB -0.998 29.922 31.823 -1.504 0.000 0.698 136 V HN 0.240 nan 8.190 nan 0.000 0.477 137 Y N 2.093 121.958 120.300 -0.725 0.000 2.546 137 Y HA 0.467 5.018 4.550 0.001 0.000 0.287 137 Y C 1.880 177.621 175.900 -0.265 0.000 1.158 137 Y CA 0.362 58.090 58.100 -0.620 0.000 1.307 137 Y CB -0.109 37.566 38.460 -1.309 0.000 1.036 137 Y HN 0.605 nan 8.280 nan 0.000 0.532 138 G N 0.502 109.287 108.800 -0.025 0.000 2.527 138 G HA2 -0.271 3.690 3.960 0.001 0.000 0.227 138 G HA3 -0.271 3.690 3.960 0.001 0.000 0.227 138 G C -1.320 173.847 174.900 0.445 0.000 1.291 138 G CA -0.264 44.947 45.100 0.186 0.000 0.904 138 G HN 0.214 nan 8.290 nan 0.000 0.577 139 D N -0.480 120.150 120.400 0.384 0.000 2.272 139 D HA 0.746 5.386 4.640 0.001 0.000 0.247 139 D C 0.244 176.730 176.300 0.309 0.000 0.990 139 D CA -0.436 53.790 54.000 0.376 0.000 0.931 139 D CB 1.244 42.164 40.800 0.199 0.000 1.195 139 D HN 0.526 nan 8.370 nan 0.000 0.477 140 L N 1.925 123.254 121.223 0.177 0.000 2.333 140 L HA 0.494 4.834 4.340 0.001 0.000 0.269 140 L C -2.103 174.785 176.870 0.032 0.000 1.010 140 L CA -2.095 52.774 54.840 0.049 0.000 0.818 140 L CB 2.035 43.996 42.059 -0.163 0.000 1.306 140 L HN 0.282 nan 8.230 nan 0.000 0.430 141 P HA -0.019 nan 4.420 nan 0.000 0.265 141 P C -1.052 176.268 177.300 0.033 0.000 1.193 141 P CA 0.191 63.313 63.100 0.037 0.000 0.765 141 P CB 0.229 31.942 31.700 0.022 0.000 0.823 142 H N 5.186 124.236 119.070 -0.033 0.000 2.481 142 H HA 0.187 4.744 4.556 0.001 0.000 0.339 142 H C -1.659 173.652 175.328 -0.028 0.000 1.131 142 H CA -2.111 53.913 56.048 -0.041 0.000 1.301 142 H CB 1.224 30.958 29.762 -0.046 0.000 1.476 142 H HN 0.225 nan 8.280 nan 0.000 0.529 143 P HA -0.189 nan 4.420 nan 0.000 0.217 143 P C 0.501 177.860 177.300 0.099 0.000 1.148 143 P CA 1.838 64.883 63.100 -0.093 0.000 0.834 143 P CB 0.104 31.677 31.700 -0.212 0.000 0.783 144 D N -1.408 119.197 120.400 0.341 0.000 2.319 144 D HA -0.069 4.571 4.640 0.001 0.000 0.230 144 D C 0.963 177.327 176.300 0.105 0.000 1.094 144 D CA 0.437 54.550 54.000 0.188 0.000 0.856 144 D CB -0.683 40.205 40.800 0.147 0.000 0.915 144 D HN 0.254 nan 8.370 nan 0.000 0.517 145 E N -0.443 119.822 120.200 0.108 0.000 2.539 145 E HA 0.151 4.502 4.350 0.001 0.000 0.215 145 E C 0.516 177.140 176.600 0.041 0.000 0.965 145 E CA -0.062 56.373 56.400 0.059 0.000 1.019 145 E CB 1.425 31.162 29.700 0.061 0.000 1.059 145 E HN 0.301 nan 8.360 nan 0.000 0.496 146 V N -1.654 118.283 119.914 0.038 0.000 3.158 146 V HA 0.393 4.514 4.120 0.001 0.000 0.315 146 V C -0.276 175.828 176.094 0.017 0.000 1.148 146 V CA -1.228 61.085 62.300 0.022 0.000 1.042 146 V CB 1.889 33.720 31.823 0.014 0.000 1.101 146 V HN -0.009 nan 8.190 nan 0.000 0.448 147 E N 2.065 122.272 120.200 0.011 0.000 2.376 147 E HA 0.033 4.383 4.350 0.001 0.000 0.266 147 E C 0.808 177.411 176.600 0.005 0.000 1.009 147 E CA 0.063 56.468 56.400 0.008 0.000 0.902 147 E CB 0.588 30.291 29.700 0.006 0.000 0.972 147 E HN 0.839 nan 8.360 nan 0.000 0.439 148 N N 3.064 121.767 118.700 0.005 0.000 2.696 148 N HA -0.147 4.593 4.740 0.001 0.000 0.196 148 N C 0.784 176.294 175.510 -0.001 0.000 1.220 148 N CA 0.570 53.621 53.050 0.002 0.000 0.940 148 N CB 0.277 38.766 38.487 0.004 0.000 0.999 148 N HN 0.256 nan 8.380 nan 0.000 0.447 149 S N -0.090 115.610 115.700 -0.001 0.000 2.731 149 S HA 0.075 4.545 4.470 0.001 0.000 0.244 149 S C 0.732 175.330 174.600 -0.003 0.000 1.084 149 S CA -0.087 58.112 58.200 -0.002 0.000 0.877 149 S CB -0.347 62.853 63.200 0.000 0.000 0.798 149 S HN 0.223 nan 8.310 nan 0.000 0.496 150 V N 2.862 122.775 119.914 -0.002 0.000 2.901 150 V HA 0.333 4.454 4.120 0.001 0.000 0.307 150 V C -0.042 176.048 176.094 -0.007 0.000 1.084 150 V CA -0.121 62.178 62.300 -0.002 0.000 1.184 150 V CB 0.071 31.894 31.823 0.000 0.000 0.941 150 V HN 0.322 nan 8.190 nan 0.000 0.493 151 T N 6.804 121.354 114.554 -0.007 0.000 2.794 151 T HA 0.474 4.825 4.350 0.001 0.000 0.296 151 T C 0.103 174.794 174.700 -0.015 0.000 0.949 151 T CA -0.260 61.834 62.100 -0.011 0.000 1.101 151 T CB 0.474 69.338 68.868 -0.007 0.000 0.905 151 T HN 0.616 nan 8.240 nan 0.000 0.516 152 L N 6.375 127.582 121.223 -0.026 0.000 2.416 152 L HA 0.293 4.633 4.340 0.001 0.000 0.272 152 L C -1.281 175.565 176.870 -0.040 0.000 1.161 152 L CA -1.768 53.049 54.840 -0.039 0.000 0.845 152 L CB 0.050 42.071 42.059 -0.064 0.000 1.119 152 L HN 0.429 nan 8.230 nan 0.000 0.464 153 P HA 0.284 nan 4.420 nan 0.000 0.272 153 P C -0.968 176.275 177.300 -0.094 0.000 1.230 153 P CA -0.267 62.808 63.100 -0.042 0.000 0.788 153 P CB 1.207 32.894 31.700 -0.021 0.000 0.949 154 L N 0.122 121.298 121.223 -0.079 0.000 2.309 154 L HA 0.487 4.828 4.340 0.001 0.000 0.261 154 L C 0.249 177.073 176.870 -0.077 0.000 1.021 154 L CA -1.154 53.606 54.840 -0.134 0.000 0.823 154 L CB 1.343 43.383 42.059 -0.032 0.000 1.366 154 L HN 0.267 nan 8.230 nan 0.000 0.423 155 F N 0.697 120.579 119.950 -0.112 0.000 2.438 155 F HA 0.300 4.828 4.527 0.001 0.000 0.356 155 F C 0.830 176.455 175.800 -0.291 0.000 1.099 155 F CA -0.444 57.380 58.000 -0.293 0.000 1.185 155 F CB 1.519 40.337 39.000 -0.303 0.000 1.115 155 F HN 0.477 nan 8.300 nan 0.000 0.526 156 T N -0.881 113.580 114.554 -0.155 0.000 2.910 156 T HA 0.286 4.637 4.350 0.001 0.000 0.287 156 T C 0.604 175.206 174.700 -0.162 0.000 1.050 156 T CA -0.825 61.219 62.100 -0.093 0.000 1.011 156 T CB 1.691 70.546 68.868 -0.022 0.000 1.195 156 T HN 0.460 nan 8.240 nan 0.000 0.540 157 E N 0.408 120.603 120.200 -0.008 0.000 2.333 157 E HA 0.009 4.359 4.350 0.001 0.000 0.198 157 E C 1.717 178.369 176.600 0.086 0.000 1.007 157 E CA 1.493 57.938 56.400 0.074 0.000 0.845 157 E CB -0.280 29.451 29.700 0.052 0.000 0.766 157 E HN 0.857 nan 8.360 nan 0.000 0.507 158 T N -3.252 111.320 114.554 0.030 0.000 3.105 158 T HA 0.143 4.494 4.350 0.001 0.000 0.253 158 T C 0.684 175.417 174.700 0.055 0.000 1.047 158 T CA -0.435 61.694 62.100 0.048 0.000 0.944 158 T CB 0.097 68.982 68.868 0.028 0.000 1.016 158 T HN -0.196 nan 8.240 nan 0.000 0.544 159 T N 3.408 117.959 114.554 -0.005 0.000 2.916 159 T HA 0.541 4.892 4.350 0.001 0.000 0.303 159 T C 0.659 175.496 174.700 0.230 0.000 1.025 159 T CA -0.286 61.819 62.100 0.009 0.000 1.142 159 T CB 0.649 69.359 68.868 -0.264 0.000 0.947 159 T HN 0.583 nan 8.240 nan 0.000 0.544 160 A N 3.075 126.022 122.820 0.212 0.000 2.462 160 A HA 0.391 4.711 4.320 0.001 0.000 0.243 160 A C -0.344 177.481 177.584 0.401 0.000 1.076 160 A CA -0.348 51.842 52.037 0.255 0.000 0.773 160 A CB -0.153 18.943 19.000 0.161 0.000 1.010 160 A HN 0.707 nan 8.150 nan 0.000 0.493 161 Y N 0.166 120.542 120.300 0.125 0.000 2.425 161 Y HA 0.360 4.911 4.550 0.001 0.000 0.331 161 Y C 0.903 176.837 175.900 0.057 0.000 1.157 161 Y CA 0.162 58.293 58.100 0.050 0.000 1.372 161 Y CB 0.972 39.444 38.460 0.020 0.000 1.253 161 Y HN 0.794 nan 8.280 nan 0.000 0.536 162 A N 4.902 127.800 122.820 0.129 0.000 3.426 162 A HA 0.280 4.600 4.320 0.001 0.000 0.222 162 A C -2.829 174.781 177.584 0.045 0.000 1.090 162 A CA -1.055 51.044 52.037 0.103 0.000 1.026 162 A CB -0.286 18.789 19.000 0.126 0.000 1.342 162 A HN 0.437 nan 8.150 nan 0.000 0.695 163 P HA 0.114 nan 4.420 nan 0.000 0.265 163 P C 0.578 177.891 177.300 0.022 0.000 1.193 163 P CA 0.579 63.653 63.100 -0.043 0.000 0.765 163 P CB 1.368 33.008 31.700 -0.100 0.000 0.823 164 S N 0.692 116.424 115.700 0.053 0.000 2.483 164 S HA 0.037 4.508 4.470 0.001 0.000 0.221 164 S C 1.098 175.730 174.600 0.053 0.000 1.030 164 S CA 0.237 58.481 58.200 0.073 0.000 0.925 164 S CB -0.025 63.246 63.200 0.120 0.000 0.795 164 S HN 0.759 nan 8.310 nan 0.000 0.511 165 S N 0.629 116.357 115.700 0.048 0.000 2.689 165 S HA 0.530 5.001 4.470 0.001 0.000 0.306 165 S C -2.651 171.941 174.600 -0.013 0.000 1.104 165 S CA -1.424 56.789 58.200 0.023 0.000 0.973 165 S CB 1.341 64.574 63.200 0.054 0.000 1.121 165 S HN -0.197 nan 8.310 nan 0.000 0.523 166 P HA -0.095 nan 4.420 nan 0.000 0.216 166 P C 1.098 178.365 177.300 -0.055 0.000 1.150 166 P CA 0.996 64.051 63.100 -0.074 0.000 0.837 166 P CB -0.178 31.436 31.700 -0.145 0.000 0.786 167 Y N 1.382 121.553 120.300 -0.215 0.000 2.089 167 Y HA -0.245 4.306 4.550 0.001 0.000 0.282 167 Y C 2.381 178.302 175.900 0.036 0.000 1.139 167 Y CA 2.337 60.409 58.100 -0.048 0.000 1.123 167 Y CB -1.197 37.237 38.460 -0.043 0.000 0.980 167 Y HN -0.010 nan 8.280 nan 0.000 0.493 168 S N 0.486 116.014 115.700 -0.287 0.000 2.419 168 S HA -0.131 4.340 4.470 0.001 0.000 0.233 168 S C 2.169 176.595 174.600 -0.289 0.000 1.016 168 S CA 0.850 58.801 58.200 -0.416 0.000 0.974 168 S CB -1.073 62.018 63.200 -0.181 0.000 0.786 168 S HN 0.572 nan 8.310 nan 0.000 0.492 169 A N 1.655 124.386 122.820 -0.148 0.000 1.930 169 A HA 0.073 4.394 4.320 0.001 0.000 0.217 169 A C 2.424 179.967 177.584 -0.068 0.000 1.175 169 A CA 1.512 53.503 52.037 -0.077 0.000 0.627 169 A CB -1.065 17.924 19.000 -0.019 0.000 0.815 169 A HN 0.513 nan 8.150 nan 0.000 0.443 170 S N -0.108 115.550 115.700 -0.070 0.000 2.356 170 S HA -0.128 4.343 4.470 0.001 0.000 0.223 170 S C 2.063 176.624 174.600 -0.066 0.000 1.032 170 S CA 1.442 59.637 58.200 -0.009 0.000 1.005 170 S CB -0.162 63.100 63.200 0.104 0.000 0.867 170 S HN 0.484 nan 8.310 nan 0.000 0.449 171 K N 1.637 121.908 120.400 -0.216 0.000 2.057 171 K HA 0.152 4.473 4.320 0.001 0.000 0.206 171 K C 2.301 178.794 176.600 -0.177 0.000 1.050 171 K CA 1.108 57.266 56.287 -0.214 0.000 0.935 171 K CB -0.831 31.416 32.500 -0.423 0.000 0.715 171 K HN 0.344 nan 8.250 nan 0.000 0.439 172 A N 1.344 124.013 122.820 -0.251 0.000 1.908 172 A HA -0.154 4.166 4.320 0.001 0.000 0.218 172 A C 2.426 179.920 177.584 -0.150 0.000 1.181 172 A CA 2.114 54.004 52.037 -0.244 0.000 0.627 172 A CB -0.585 18.292 19.000 -0.205 0.000 0.818 172 A HN 0.253 nan 8.150 nan 0.000 0.445 173 S N 0.415 116.097 115.700 -0.029 0.000 2.356 173 S HA -0.172 4.299 4.470 0.001 0.000 0.223 173 S C 2.382 177.003 174.600 0.035 0.000 1.032 173 S CA 1.713 59.956 58.200 0.072 0.000 1.005 173 S CB -0.496 62.751 63.200 0.079 0.000 0.867 173 S HN 0.923 nan 8.310 nan 0.000 0.449 174 S N 2.164 117.871 115.700 0.012 0.000 2.382 174 S HA -0.185 4.286 4.470 0.001 0.000 0.228 174 S C 1.325 175.859 174.600 -0.110 0.000 1.027 174 S CA 1.452 59.644 58.200 -0.013 0.000 0.991 174 S CB -0.637 62.631 63.200 0.112 0.000 0.823 174 S HN 0.320 nan 8.310 nan 0.000 0.469 175 D N 1.330 121.719 120.400 -0.019 0.000 2.104 175 D HA -0.096 4.544 4.640 0.001 0.000 0.194 175 D C 2.000 178.284 176.300 -0.026 0.000 0.994 175 D CA 1.529 55.527 54.000 -0.002 0.000 0.830 175 D CB -0.582 40.266 40.800 0.081 0.000 0.959 175 D HN 0.506 nan 8.370 nan 0.000 0.452 176 H N 0.131 119.230 119.070 0.048 0.000 2.352 176 H HA -0.032 4.525 4.556 0.001 0.000 0.299 176 H C 2.400 177.747 175.328 0.031 0.000 1.097 176 H CA 0.654 56.709 56.048 0.012 0.000 1.311 176 H CB -0.554 29.218 29.762 0.016 0.000 1.377 176 H HN 0.197 nan 8.280 nan 0.000 0.504 177 L N -0.191 121.103 121.223 0.119 0.000 2.046 177 L HA -0.139 4.202 4.340 0.001 0.000 0.208 177 L C 2.662 179.537 176.870 0.007 0.000 1.077 177 L CA 0.634 55.507 54.840 0.056 0.000 0.747 177 L CB -0.438 41.526 42.059 -0.157 0.000 0.896 177 L HN 0.059 nan 8.230 nan 0.000 0.432 178 V N -0.139 119.701 119.914 -0.122 0.000 2.343 178 V HA -0.251 3.870 4.120 0.001 0.000 0.247 178 V C 2.623 178.739 176.094 0.037 0.000 1.051 178 V CA 1.714 63.932 62.300 -0.136 0.000 1.036 178 V CB -0.589 31.115 31.823 -0.198 0.000 0.654 178 V HN 0.420 nan 8.190 nan 0.000 0.451 179 R N -0.027 120.515 120.500 0.070 0.000 2.115 179 R HA -0.001 4.340 4.340 0.001 0.000 0.226 179 R C 2.393 178.754 176.300 0.102 0.000 1.100 179 R CA 1.268 57.416 56.100 0.079 0.000 0.980 179 R CB -0.487 29.852 30.300 0.064 0.000 0.875 179 R HN 0.526 nan 8.270 nan 0.000 0.445 180 A N 0.695 123.615 122.820 0.166 0.000 1.930 180 A HA -0.139 4.181 4.320 0.001 0.000 0.217 180 A C 1.822 179.504 177.584 0.163 0.000 1.175 180 A CA 0.616 52.742 52.037 0.149 0.000 0.627 180 A CB -0.768 18.360 19.000 0.213 0.000 0.815 180 A HN 0.452 nan 8.150 nan 0.000 0.443 181 W N 0.072 121.371 121.300 -0.002 0.000 2.374 181 W HA -0.179 4.481 4.660 0.001 0.000 0.288 181 W C 2.528 179.068 176.519 0.035 0.000 1.218 181 W CA 1.642 59.046 57.345 0.098 0.000 1.245 181 W CB -0.039 29.432 29.460 0.020 0.000 1.126 181 W HN 0.478 nan 8.180 nan 0.000 0.545 182 R N 1.163 121.753 120.500 0.150 0.000 2.062 182 R HA -0.159 4.182 4.340 0.001 0.000 0.229 182 R C 2.212 178.505 176.300 -0.012 0.000 1.128 182 R CA 1.790 57.909 56.100 0.032 0.000 0.960 182 R CB -0.910 29.404 30.300 0.023 0.000 0.855 182 R HN -0.187 nan 8.270 nan 0.000 0.432 183 R N -0.238 120.245 120.500 -0.029 0.000 2.092 183 R HA 0.013 4.354 4.340 0.001 0.000 0.231 183 R C 1.692 177.903 176.300 -0.149 0.000 1.119 183 R CA 2.416 58.475 56.100 -0.070 0.000 0.970 183 R CB -0.775 29.486 30.300 -0.064 0.000 0.864 183 R HN 0.376 nan 8.270 nan 0.000 0.440 184 T N -0.749 113.636 114.554 -0.282 0.000 2.894 184 T HA 0.011 4.362 4.350 0.001 0.000 0.258 184 T C 0.727 175.068 174.700 -0.597 0.000 1.043 184 T CA 1.286 63.059 62.100 -0.545 0.000 1.141 184 T CB -0.160 68.149 68.868 -0.932 0.000 0.873 184 T HN 0.235 nan 8.240 nan 0.000 0.449 185 Y N -0.057 120.163 120.300 -0.133 0.000 2.462 185 Y HA 0.462 5.013 4.550 0.001 0.000 0.253 185 Y C 1.926 177.875 175.900 0.081 0.000 1.095 185 Y CA -0.278 57.797 58.100 -0.042 0.000 1.283 185 Y CB 0.236 38.643 38.460 -0.088 0.000 1.138 185 Y HN 0.283 nan 8.280 nan 0.000 0.522 186 G N 0.625 109.489 108.800 0.107 0.000 2.157 186 G HA2 -0.280 3.681 3.960 0.001 0.000 0.239 186 G HA3 -0.280 3.681 3.960 0.001 0.000 0.239 186 G C -0.110 174.637 174.900 -0.255 0.000 0.982 186 G CA -0.100 45.047 45.100 0.079 0.000 0.650 186 G HN 0.205 nan 8.290 nan 0.000 0.527 187 L N 2.472 123.431 121.223 -0.441 0.000 2.534 187 L HA 0.466 4.806 4.340 0.001 0.000 0.271 187 L C -1.702 174.937 176.870 -0.385 0.000 1.178 187 L CA -1.426 52.941 54.840 -0.789 0.000 0.907 187 L CB 0.263 42.099 42.059 -0.372 0.000 1.164 187 L HN -0.031 nan 8.230 nan 0.000 0.482 188 P HA 0.148 nan 4.420 nan 0.000 0.263 188 P C -0.951 176.348 177.300 -0.000 0.000 1.601 188 P CA -0.245 62.802 63.100 -0.087 0.000 1.161 188 P CB -0.238 31.463 31.700 0.002 0.000 1.730 189 T N 1.122 115.694 114.554 0.030 0.000 2.945 189 T HA 0.768 5.119 4.350 0.001 0.000 0.286 189 T C -0.102 174.664 174.700 0.110 0.000 1.025 189 T CA -0.842 61.335 62.100 0.129 0.000 1.039 189 T CB 1.164 70.104 68.868 0.120 0.000 1.068 189 T HN 0.059 nan 8.240 nan 0.000 0.497 190 I N 1.030 121.698 120.570 0.162 0.000 2.686 190 I HA 0.539 4.710 4.170 0.001 0.000 0.295 190 I C -1.112 175.131 176.117 0.210 0.000 1.114 190 I CA -1.355 60.008 61.300 0.105 0.000 1.038 190 I CB 2.643 40.632 38.000 -0.017 0.000 1.238 190 I HN 0.439 nan 8.210 nan 0.000 0.420 191 V N 3.217 123.232 119.914 0.167 0.000 2.588 191 V HA 0.603 4.724 4.120 0.001 0.000 0.304 191 V C -0.180 176.026 176.094 0.187 0.000 1.042 191 V CA -0.492 61.945 62.300 0.229 0.000 0.877 191 V CB 2.157 34.101 31.823 0.201 0.000 0.996 191 V HN 0.874 nan 8.190 nan 0.000 0.425 192 T N 1.086 115.764 114.554 0.206 0.000 2.863 192 T HA 0.693 5.043 4.350 0.001 0.000 0.285 192 T C -0.776 173.965 174.700 0.069 0.000 1.009 192 T CA -0.881 61.324 62.100 0.175 0.000 0.989 192 T CB 1.580 70.597 68.868 0.249 0.000 1.004 192 T HN 0.565 nan 8.240 nan 0.000 0.455 193 N N 0.970 119.702 118.700 0.053 0.000 2.399 193 N HA 0.637 5.377 4.740 0.001 0.000 0.284 193 N C -0.563 174.937 175.510 -0.017 0.000 1.025 193 N CA -0.736 52.298 53.050 -0.028 0.000 0.885 193 N CB 1.463 39.911 38.487 -0.065 0.000 1.339 193 N HN 1.073 nan 8.380 nan 0.000 0.487 194 C N 0.246 119.493 119.300 -0.087 0.000 2.913 194 C HA 0.866 5.327 4.460 0.001 0.000 0.322 194 C C 0.862 175.775 174.990 -0.129 0.000 1.292 194 C CA -0.862 58.066 59.018 -0.151 0.000 1.649 194 C CB 0.811 28.301 27.740 -0.417 0.000 2.139 194 C HN 0.725 nan 8.230 nan 0.000 0.475 195 S N 1.099 116.736 115.700 -0.105 0.000 2.640 195 S HA 0.260 4.730 4.470 0.001 0.000 0.262 195 S C -0.048 174.511 174.600 -0.068 0.000 1.232 195 S CA -0.418 57.740 58.200 -0.069 0.000 0.988 195 S CB -0.102 63.072 63.200 -0.044 0.000 1.034 195 S HN 0.878 nan 8.310 nan 0.000 0.569 196 N N 1.841 120.483 118.700 -0.096 0.000 2.412 196 N HA 0.019 4.760 4.740 0.001 0.000 0.258 196 N C -0.428 175.227 175.510 0.241 0.000 1.236 196 N CA 0.467 53.496 53.050 -0.034 0.000 0.882 196 N CB -0.080 38.091 38.487 -0.528 0.000 1.066 196 N HN 0.557 nan 8.380 nan 0.000 0.465 197 N N 1.274 120.200 118.700 0.377 0.000 2.466 197 N HA 0.361 5.102 4.740 0.001 0.000 0.294 197 N C -1.157 174.823 175.510 0.783 0.000 1.129 197 N CA -0.395 52.927 53.050 0.454 0.000 0.931 197 N CB 1.296 39.902 38.487 0.198 0.000 1.193 197 N HN 0.489 nan 8.380 nan 0.000 0.500 198 Y N -1.765 118.861 120.300 0.542 0.000 2.609 198 Y HA 0.753 5.304 4.550 0.001 0.000 0.336 198 Y C -0.161 175.958 175.900 0.366 0.000 1.129 198 Y CA -0.742 57.672 58.100 0.522 0.000 1.040 198 Y CB 1.158 39.910 38.460 0.487 0.000 1.310 198 Y HN 0.747 nan 8.280 nan 0.000 0.460 199 G N 0.587 109.542 108.800 0.258 0.000 2.302 199 G HA2 0.252 4.212 3.960 0.001 0.000 0.276 199 G HA3 0.252 4.212 3.960 0.001 0.000 0.276 199 G C -3.435 171.415 174.900 -0.083 0.000 1.316 199 G CA -1.047 44.019 45.100 -0.056 0.000 0.988 199 G HN 0.575 nan 8.290 nan 0.000 0.479 200 P HA 0.409 nan 4.420 nan 0.000 0.269 200 P C -0.493 176.171 177.300 -1.060 0.000 1.209 200 P CA 0.858 63.045 63.100 -1.522 0.000 0.776 200 P CB -0.116 30.494 31.700 -1.816 0.000 0.876 201 Y N -2.644 116.587 120.300 -1.781 0.000 4.490 201 Y HA -0.283 4.268 4.550 0.001 0.000 0.233 201 Y C 0.671 176.464 175.900 -0.178 0.000 1.101 201 Y CA 0.447 57.865 58.100 -1.136 0.000 2.010 201 Y CB -2.859 35.198 38.460 -0.672 0.000 1.622 201 Y HN 0.535 nan 8.280 nan 0.000 0.675 202 H N 0.082 119.027 119.070 -0.209 0.000 2.690 202 H HA 0.258 4.815 4.556 0.001 0.000 0.314 202 H C 0.205 175.633 175.328 0.166 0.000 1.069 202 H CA -0.896 54.873 56.048 -0.465 0.000 1.436 202 H CB 0.409 29.754 29.762 -0.695 0.000 1.462 202 H HN 0.128 nan 8.280 nan 0.000 0.511 203 F N 7.144 127.231 119.950 0.229 0.000 2.538 203 F HA 0.138 4.666 4.527 0.001 0.000 0.371 203 F C -1.672 174.136 175.800 0.012 0.000 1.087 203 F CA -2.366 55.745 58.000 0.185 0.000 1.250 203 F CB 0.972 40.058 39.000 0.142 0.000 1.110 203 F HN 0.557 nan 8.300 nan 0.000 0.570 204 P HA -0.135 nan 4.420 nan 0.000 0.296 204 P C 0.060 177.318 177.300 -0.070 0.000 1.447 204 P CA 0.974 63.847 63.100 -0.379 0.000 0.750 204 P CB -0.391 30.977 31.700 -0.554 0.000 1.451 205 E N -1.944 118.277 120.200 0.035 0.000 2.465 205 E HA 0.076 4.427 4.350 0.001 0.000 0.209 205 E C 0.391 176.989 176.600 -0.003 0.000 0.951 205 E CA -0.223 56.298 56.400 0.201 0.000 0.997 205 E CB 0.149 30.003 29.700 0.256 0.000 1.025 205 E HN -0.021 nan 8.360 nan 0.000 0.500 206 K N 1.170 121.482 120.400 -0.146 0.000 2.098 206 K HA 0.134 4.454 4.320 0.001 0.000 0.257 206 K C 1.000 177.558 176.600 -0.071 0.000 0.999 206 K CA -0.486 55.736 56.287 -0.108 0.000 0.924 206 K CB 1.658 34.021 32.500 -0.228 0.000 1.028 206 K HN 0.014 nan 8.250 nan 0.000 0.466 207 L N 2.444 123.703 121.223 0.059 0.000 1.987 207 L HA -0.293 4.048 4.340 0.001 0.000 0.230 207 L C 2.062 178.874 176.870 -0.098 0.000 1.089 207 L CA 1.991 56.840 54.840 0.015 0.000 0.802 207 L CB -0.577 41.565 42.059 0.139 0.000 0.905 207 L HN 0.705 nan 8.230 nan 0.000 0.441 208 I N -0.019 120.481 120.570 -0.117 0.000 2.127 208 I HA -0.222 3.949 4.170 0.001 0.000 0.241 208 I C -0.373 175.584 176.117 -0.266 0.000 1.075 208 I CA 1.829 63.011 61.300 -0.195 0.000 1.334 208 I CB -1.859 36.042 38.000 -0.164 0.000 1.040 208 I HN 0.372 nan 8.210 nan 0.000 0.405 209 P HA -0.154 nan 4.420 nan 0.000 0.221 209 P C 1.874 178.960 177.300 -0.357 0.000 1.150 209 P CA 1.193 64.008 63.100 -0.474 0.000 0.800 209 P CB -0.008 31.455 31.700 -0.395 0.000 0.787 210 L N 0.074 121.153 121.223 -0.241 0.000 2.056 210 L HA -0.071 4.270 4.340 0.001 0.000 0.207 210 L C 2.388 179.144 176.870 -0.191 0.000 1.078 210 L CA 1.642 56.386 54.840 -0.162 0.000 0.749 210 L CB -1.224 40.779 42.059 -0.094 0.000 0.901 210 L HN -0.253 nan 8.230 nan 0.000 0.433 211 V N -0.097 119.694 119.914 -0.206 0.000 2.358 211 V HA -0.281 3.839 4.120 0.001 0.000 0.246 211 V C 2.506 178.470 176.094 -0.217 0.000 1.047 211 V CA 2.084 64.262 62.300 -0.204 0.000 1.035 211 V CB -0.437 31.267 31.823 -0.197 0.000 0.658 211 V HN 0.417 nan 8.190 nan 0.000 0.452 212 I N -0.461 119.950 120.570 -0.266 0.000 2.142 212 I HA -0.259 3.912 4.170 0.001 0.000 0.240 212 I C 2.321 178.299 176.117 -0.232 0.000 1.078 212 I CA 1.685 62.815 61.300 -0.283 0.000 1.343 212 I CB -0.318 37.449 38.000 -0.389 0.000 1.046 212 I HN 0.250 nan 8.210 nan 0.000 0.405 213 L N 0.196 121.283 121.223 -0.227 0.000 2.056 213 L HA -0.182 4.158 4.340 0.001 0.000 0.207 213 L C 2.239 179.054 176.870 -0.091 0.000 1.078 213 L CA 1.204 55.966 54.840 -0.130 0.000 0.749 213 L CB -0.757 41.238 42.059 -0.107 0.000 0.901 213 L HN 0.285 nan 8.230 nan 0.000 0.433 214 N N 0.419 119.053 118.700 -0.109 0.000 2.166 214 N HA -0.138 4.603 4.740 0.001 0.000 0.186 214 N C 1.869 177.344 175.510 -0.057 0.000 1.019 214 N CA 1.471 54.467 53.050 -0.090 0.000 0.856 214 N CB -0.284 38.121 38.487 -0.137 0.000 0.993 214 N HN 0.290 nan 8.380 nan 0.000 0.426 215 A N 0.884 123.659 122.820 -0.075 0.000 1.865 215 A HA -0.091 4.230 4.320 0.001 0.000 0.217 215 A C 2.233 179.870 177.584 0.089 0.000 1.191 215 A CA 1.099 53.135 52.037 -0.003 0.000 0.623 215 A CB -0.877 18.028 19.000 -0.159 0.000 0.826 215 A HN 0.265 nan 8.150 nan 0.000 0.444 216 L N -0.718 120.496 121.223 -0.015 0.000 2.191 216 L HA -0.152 4.189 4.340 0.001 0.000 0.212 216 L C 2.039 178.947 176.870 0.062 0.000 1.103 216 L CA 1.239 56.106 54.840 0.044 0.000 0.769 216 L CB -0.432 41.614 42.059 -0.022 0.000 0.908 216 L HN 0.477 nan 8.230 nan 0.000 0.438 217 E N -0.277 119.939 120.200 0.028 0.000 2.479 217 E HA 0.078 4.429 4.350 0.001 0.000 0.193 217 E C 1.214 177.824 176.600 0.016 0.000 1.049 217 E CA 0.440 56.850 56.400 0.017 0.000 0.870 217 E CB 0.349 30.049 29.700 0.000 0.000 0.944 217 E HN 0.491 nan 8.360 nan 0.000 0.492 218 G N 2.356 111.178 108.800 0.036 0.000 2.160 218 G HA2 -0.309 3.651 3.960 0.001 0.000 0.251 218 G HA3 -0.309 3.651 3.960 0.001 0.000 0.251 218 G C 0.047 174.941 174.900 -0.011 0.000 1.008 218 G CA 0.468 45.577 45.100 0.015 0.000 0.724 218 G HN 0.158 nan 8.290 nan 0.000 0.514 219 K N 0.124 120.511 120.400 -0.022 0.000 2.132 219 K HA 0.551 4.872 4.320 0.001 0.000 0.241 219 K C -2.431 174.127 176.600 -0.070 0.000 1.000 219 K CA -2.219 54.037 56.287 -0.052 0.000 0.911 219 K CB 1.099 33.556 32.500 -0.071 0.000 1.093 219 K HN -0.033 nan 8.250 nan 0.000 0.460 220 P HA 0.045 nan 4.420 nan 0.000 0.269 220 P C -0.993 176.218 177.300 -0.148 0.000 1.215 220 P CA 0.084 63.121 63.100 -0.104 0.000 0.780 220 P CB 0.408 32.051 31.700 -0.094 0.000 0.898 221 L N 3.713 124.844 121.223 -0.154 0.000 2.313 221 L HA 0.358 4.698 4.340 0.001 0.000 0.273 221 L C -2.113 174.641 176.870 -0.192 0.000 1.028 221 L CA -2.180 52.547 54.840 -0.188 0.000 0.871 221 L CB 1.235 43.179 42.059 -0.193 0.000 1.242 221 L HN 0.161 nan 8.230 nan 0.000 0.434 222 P HA 0.115 nan 4.420 nan 0.000 0.269 222 P C -0.626 176.614 177.300 -0.100 0.000 1.252 222 P CA -0.044 63.008 63.100 -0.080 0.000 0.780 222 P CB 0.970 32.675 31.700 0.009 0.000 0.829 223 I N 5.175 125.700 120.570 -0.075 0.000 2.312 223 I HA 0.222 4.393 4.170 0.001 0.000 0.290 223 I C 0.750 176.995 176.117 0.213 0.000 1.008 223 I CA -1.237 60.035 61.300 -0.045 0.000 1.226 223 I CB -0.169 37.713 38.000 -0.197 0.000 1.371 223 I HN 0.358 nan 8.210 nan 0.000 0.468 224 Y N 4.829 125.211 120.300 0.137 0.000 2.496 224 Y HA 0.294 4.845 4.550 0.001 0.000 0.334 224 Y C 1.630 177.653 175.900 0.204 0.000 1.080 224 Y CA 0.251 58.441 58.100 0.150 0.000 1.355 224 Y CB 0.688 39.214 38.460 0.109 0.000 1.193 224 Y HN 0.908 nan 8.280 nan 0.000 0.523 225 G N 3.633 112.630 108.800 0.329 0.000 2.556 225 G HA2 -0.370 3.591 3.960 0.001 0.000 0.283 225 G HA3 -0.370 3.591 3.960 0.001 0.000 0.283 225 G C 0.661 175.725 174.900 0.272 0.000 1.177 225 G CA 0.524 45.765 45.100 0.236 0.000 0.978 225 G HN 0.699 nan 8.290 nan 0.000 0.554 226 K N 1.640 122.158 120.400 0.197 0.000 2.379 226 K HA 0.366 4.687 4.320 0.001 0.000 0.194 226 K C 1.733 178.526 176.600 0.323 0.000 1.031 226 K CA 0.848 57.259 56.287 0.206 0.000 1.037 226 K CB 0.277 32.814 32.500 0.061 0.000 0.824 226 K HN 1.944 nan 8.250 nan 0.000 0.516 227 G N 3.311 112.266 108.800 0.257 0.000 2.147 227 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 227 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 227 G C 0.258 175.260 174.900 0.170 0.000 1.005 227 G CA 0.703 45.927 45.100 0.206 0.000 0.713 227 G HN 0.517 nan 8.290 nan 0.000 0.515 228 D N -0.465 120.017 120.400 0.137 0.000 2.349 228 D HA 0.161 4.801 4.640 0.001 0.000 0.214 228 D C 0.907 177.307 176.300 0.167 0.000 1.063 228 D CA 0.132 54.216 54.000 0.140 0.000 0.847 228 D CB 0.045 40.900 40.800 0.092 0.000 0.933 228 D HN 0.464 nan 8.370 nan 0.000 0.513 229 Q N 0.365 120.212 119.800 0.078 0.000 2.421 229 Q HA 0.407 4.747 4.340 0.001 0.000 0.255 229 Q C -0.027 176.009 176.000 0.061 0.000 1.013 229 Q CA 0.398 56.208 55.803 0.013 0.000 0.895 229 Q CB 1.364 30.001 28.738 -0.169 0.000 1.271 229 Q HN 0.262 nan 8.270 nan 0.000 0.460 230 I N 1.850 122.422 120.570 0.003 0.000 2.474 230 I HA 0.505 4.676 4.170 0.001 0.000 0.294 230 I C -0.186 175.875 176.117 -0.094 0.000 1.005 230 I CA -0.959 60.323 61.300 -0.030 0.000 1.113 230 I CB 1.331 39.278 38.000 -0.088 0.000 1.289 230 I HN 0.330 nan 8.210 nan 0.000 0.436 231 R N 2.923 123.361 120.500 -0.104 0.000 2.771 231 R HA 0.357 4.697 4.340 0.001 0.000 0.274 231 R C -1.389 174.652 176.300 -0.432 0.000 0.987 231 R CA -0.891 55.030 56.100 -0.297 0.000 0.908 231 R CB 2.043 32.007 30.300 -0.560 0.000 1.213 231 R HN 0.518 nan 8.270 nan 0.000 0.468 232 D N 1.443 121.605 120.400 -0.396 0.000 2.329 232 D HA 0.204 4.845 4.640 0.001 0.000 0.232 232 D C -0.802 175.306 176.300 -0.319 0.000 1.088 232 D CA -0.321 53.534 54.000 -0.241 0.000 0.835 232 D CB 0.563 41.307 40.800 -0.092 0.000 1.078 232 D HN 0.230 nan 8.370 nan 0.000 0.495 233 W N 4.329 125.676 121.300 0.079 0.000 2.361 233 W HA 0.403 5.064 4.660 0.001 0.000 0.309 233 W C -0.144 176.643 176.519 0.445 0.000 1.122 233 W CA -1.002 56.480 57.345 0.229 0.000 1.208 233 W CB 0.952 30.422 29.460 0.018 0.000 1.246 233 W HN 0.209 nan 8.180 nan 0.000 0.490 234 L N 5.092 126.752 121.223 0.729 0.000 2.356 234 L HA 0.445 4.786 4.340 0.001 0.000 0.277 234 L C -0.961 176.167 176.870 0.429 0.000 0.996 234 L CA -1.248 53.916 54.840 0.540 0.000 0.822 234 L CB 0.548 42.761 42.059 0.257 0.000 1.256 234 L HN 0.378 nan 8.230 nan 0.000 0.413 235 Y N 3.975 124.332 120.300 0.094 0.000 2.620 235 Y HA 0.039 4.589 4.550 0.001 0.000 0.330 235 Y C 1.252 177.043 175.900 -0.182 0.000 1.186 235 Y CA 0.921 58.789 58.100 -0.387 0.000 1.467 235 Y CB 1.287 39.607 38.460 -0.235 0.000 1.262 235 Y HN 0.589 nan 8.280 nan 0.000 0.550 236 V N 5.298 124.810 119.914 -0.671 0.000 2.453 236 V HA -0.261 3.859 4.120 0.001 0.000 0.252 236 V C 1.716 177.542 176.094 -0.445 0.000 1.068 236 V CA 2.599 64.552 62.300 -0.578 0.000 1.070 236 V CB -0.130 31.165 31.823 -0.880 0.000 0.664 236 V HN 0.860 nan 8.190 nan 0.000 0.461 237 E N -0.497 119.408 120.200 -0.492 0.000 2.208 237 E HA -0.153 4.198 4.350 0.001 0.000 0.193 237 E C 1.946 178.531 176.600 -0.025 0.000 0.988 237 E CA 1.167 57.448 56.400 -0.200 0.000 0.828 237 E CB -0.351 29.332 29.700 -0.028 0.000 0.763 237 E HN 0.675 nan 8.360 nan 0.000 0.478 238 D N -0.219 120.261 120.400 0.134 0.000 2.149 238 D HA -0.119 4.522 4.640 0.001 0.000 0.201 238 D C 1.882 178.348 176.300 0.277 0.000 0.972 238 D CA 0.758 54.941 54.000 0.305 0.000 0.835 238 D CB -0.221 40.843 40.800 0.440 0.000 0.966 238 D HN 0.425 nan 8.370 nan 0.000 0.476 239 H N 0.367 119.421 119.070 -0.026 0.000 2.321 239 H HA -0.082 4.475 4.556 0.001 0.000 0.300 239 H C 1.958 177.130 175.328 -0.259 0.000 1.087 239 H CA 1.243 57.175 56.048 -0.193 0.000 1.319 239 H CB 0.338 29.970 29.762 -0.218 0.000 1.379 239 H HN 0.063 nan 8.280 nan 0.000 0.501 240 A N 1.330 123.993 122.820 -0.262 0.000 1.908 240 A HA -0.209 4.111 4.320 0.001 0.000 0.218 240 A C 2.451 179.807 177.584 -0.380 0.000 1.181 240 A CA 1.627 53.443 52.037 -0.369 0.000 0.627 240 A CB -0.532 18.258 19.000 -0.351 0.000 0.818 240 A HN 0.449 nan 8.150 nan 0.000 0.445 241 R N -0.781 119.501 120.500 -0.364 0.000 2.096 241 R HA -0.062 4.278 4.340 0.001 0.000 0.235 241 R C 2.481 178.711 176.300 -0.118 0.000 1.127 241 R CA 1.144 57.059 56.100 -0.308 0.000 0.968 241 R CB -0.431 29.830 30.300 -0.066 0.000 0.861 241 R HN 0.531 nan 8.270 nan 0.000 0.440 242 A N 1.169 123.827 122.820 -0.269 0.000 1.898 242 A HA -0.105 4.216 4.320 0.001 0.000 0.216 242 A C 2.158 179.532 177.584 -0.349 0.000 1.181 242 A CA 1.039 52.695 52.037 -0.635 0.000 0.620 242 A CB -0.450 17.709 19.000 -1.400 0.000 0.819 242 A HN 0.161 nan 8.150 nan 0.000 0.442 243 L N -1.426 119.636 121.223 -0.268 0.000 2.046 243 L HA -0.201 4.140 4.340 0.001 0.000 0.208 243 L C 2.719 179.569 176.870 -0.034 0.000 1.077 243 L CA 1.639 56.402 54.840 -0.128 0.000 0.747 243 L CB -0.731 41.170 42.059 -0.263 0.000 0.896 243 L HN 0.600 nan 8.230 nan 0.000 0.432 244 H N -0.106 118.906 119.070 -0.097 0.000 2.457 244 H HA -0.159 4.398 4.556 0.001 0.000 0.294 244 H C 2.245 177.554 175.328 -0.031 0.000 1.064 244 H CA 1.437 57.475 56.048 -0.018 0.000 1.330 244 H CB 0.218 30.033 29.762 0.088 0.000 1.395 244 H HN 0.293 nan 8.280 nan 0.000 0.541 245 M N -0.172 119.404 119.600 -0.040 0.000 2.132 245 M HA -0.139 4.342 4.480 0.001 0.000 0.263 245 M C 2.244 178.423 176.300 -0.201 0.000 1.065 245 M CA 0.982 56.233 55.300 -0.082 0.000 1.122 245 M CB 0.130 32.713 32.600 -0.028 0.000 1.365 245 M HN 0.072 nan 8.290 nan 0.000 0.411 246 V N -0.944 118.813 119.914 -0.261 0.000 2.307 246 V HA -0.223 3.898 4.120 0.001 0.000 0.245 246 V C 2.155 178.050 176.094 -0.332 0.000 1.045 246 V CA 1.714 63.795 62.300 -0.365 0.000 1.024 246 V CB -0.531 31.027 31.823 -0.443 0.000 0.651 246 V HN 0.426 nan 8.190 nan 0.000 0.449 247 V N -0.334 119.408 119.914 -0.286 0.000 2.594 247 V HA -0.230 3.890 4.120 0.001 0.000 0.253 247 V C 2.331 178.295 176.094 -0.218 0.000 1.069 247 V CA 2.755 64.925 62.300 -0.217 0.000 1.082 247 V CB -0.187 31.589 31.823 -0.078 0.000 0.680 247 V HN 0.701 nan 8.190 nan 0.000 0.469 248 T N -0.696 113.696 114.554 -0.271 0.000 2.939 248 T HA 0.039 4.390 4.350 0.001 0.000 0.254 248 T C 1.534 176.159 174.700 -0.126 0.000 1.041 248 T CA 1.056 63.023 62.100 -0.221 0.000 1.142 248 T CB 0.015 68.707 68.868 -0.293 0.000 0.874 248 T HN 0.455 nan 8.240 nan 0.000 0.452 249 E N 0.507 120.630 120.200 -0.128 0.000 2.514 249 E HA 0.247 4.597 4.350 0.001 0.000 0.215 249 E C 1.100 177.657 176.600 -0.071 0.000 0.946 249 E CA -0.122 56.231 56.400 -0.079 0.000 1.038 249 E CB 0.224 29.885 29.700 -0.065 0.000 1.069 249 E HN 0.386 nan 8.360 nan 0.000 0.503 250 G N 1.828 110.558 108.800 -0.116 0.000 2.559 250 G HA2 -0.006 3.954 3.960 0.001 0.000 0.235 250 G HA3 -0.006 3.954 3.960 0.001 0.000 0.235 250 G C -0.052 174.891 174.900 0.071 0.000 1.266 250 G CA -0.172 44.910 45.100 -0.030 0.000 0.847 250 G HN -0.047 nan 8.290 nan 0.000 0.583 251 K N 1.190 121.700 120.400 0.183 0.000 2.183 251 K HA 0.538 4.858 4.320 0.001 0.000 0.274 251 K C 0.496 177.140 176.600 0.073 0.000 1.009 251 K CA -0.626 55.727 56.287 0.110 0.000 0.888 251 K CB 0.920 33.487 32.500 0.112 0.000 1.078 251 K HN 0.561 nan 8.250 nan 0.000 0.459 252 A N 2.729 125.578 122.820 0.048 0.000 2.546 252 A HA 0.333 4.654 4.320 0.001 0.000 0.243 252 A C 1.154 178.750 177.584 0.019 0.000 1.063 252 A CA 0.960 53.017 52.037 0.035 0.000 0.757 252 A CB -0.607 18.418 19.000 0.041 0.000 0.991 252 A HN 1.169 nan 8.150 nan 0.000 0.503 253 G N 1.187 109.993 108.800 0.010 0.000 2.176 253 G HA2 -0.176 3.785 3.960 0.001 0.000 0.253 253 G HA3 -0.176 3.785 3.960 0.001 0.000 0.253 253 G C 0.075 174.948 174.900 -0.045 0.000 0.979 253 G CA 0.437 45.533 45.100 -0.006 0.000 0.641 253 G HN 0.799 nan 8.290 nan 0.000 0.530 254 E N 0.404 120.552 120.200 -0.087 0.000 2.250 254 E HA 0.664 5.014 4.350 0.001 0.000 0.265 254 E C -0.127 176.277 176.600 -0.327 0.000 1.033 254 E CA -0.039 56.212 56.400 -0.248 0.000 0.888 254 E CB 1.340 30.808 29.700 -0.387 0.000 1.151 254 E HN 0.154 nan 8.360 nan 0.000 0.412 255 T N 1.393 115.678 114.554 -0.448 0.000 2.863 255 T HA 0.552 4.902 4.350 0.001 0.000 0.285 255 T C -1.106 173.308 174.700 -0.476 0.000 1.009 255 T CA -0.529 61.398 62.100 -0.287 0.000 0.989 255 T CB 0.447 69.276 68.868 -0.066 0.000 1.004 255 T HN 0.214 nan 8.240 nan 0.000 0.455 256 Y N 1.551 121.878 120.300 0.045 0.000 2.354 256 Y HA 0.427 4.978 4.550 0.001 0.000 0.330 256 Y C 0.190 176.116 175.900 0.043 0.000 1.011 256 Y CA -1.233 56.888 58.100 0.034 0.000 1.099 256 Y CB 1.286 39.738 38.460 -0.013 0.000 1.179 256 Y HN 0.458 nan 8.280 nan 0.000 0.442 257 N N 3.419 122.240 118.700 0.203 0.000 2.529 257 N HA 0.508 5.249 4.740 0.001 0.000 0.278 257 N C -0.922 174.645 175.510 0.096 0.000 1.146 257 N CA -0.124 53.015 53.050 0.149 0.000 0.980 257 N CB 1.022 39.597 38.487 0.147 0.000 1.124 257 N HN 0.573 nan 8.380 nan 0.000 0.458 258 I N 0.602 121.181 120.570 0.015 0.000 2.466 258 I HA 0.629 4.800 4.170 0.001 0.000 0.289 258 I C 0.635 176.724 176.117 -0.047 0.000 1.026 258 I CA -0.613 60.633 61.300 -0.089 0.000 1.078 258 I CB 1.974 39.821 38.000 -0.256 0.000 1.249 258 I HN 0.475 nan 8.210 nan 0.000 0.429 259 G N 2.751 111.614 108.800 0.104 0.000 2.606 259 G HA2 0.506 4.466 3.960 0.001 0.000 0.300 259 G HA3 0.506 4.466 3.960 0.001 0.000 0.300 259 G C -0.169 174.901 174.900 0.284 0.000 1.360 259 G CA -0.077 45.092 45.100 0.115 0.000 0.783 259 G HN 0.649 nan 8.290 nan 0.000 0.484 260 G N -1.639 107.284 108.800 0.206 0.000 3.274 260 G HA2 0.388 4.348 3.960 0.001 0.000 0.250 260 G HA3 0.388 4.348 3.960 0.001 0.000 0.250 260 G C 0.423 175.472 174.900 0.248 0.000 1.024 260 G CA 0.160 45.414 45.100 0.256 0.000 0.840 260 G HN 0.919 nan 8.290 nan 0.000 0.522 261 H N 0.779 119.930 119.070 0.136 0.000 2.702 261 H HA -0.113 4.444 4.556 0.001 0.000 0.328 261 H C -0.524 174.855 175.328 0.085 0.000 1.111 261 H CA 1.048 57.148 56.048 0.086 0.000 1.109 261 H CB -1.466 28.337 29.762 0.069 0.000 1.606 261 H HN 0.419 nan 8.280 nan 0.000 0.399 262 N N 2.100 120.892 118.700 0.154 0.000 2.697 262 N HA 0.049 4.789 4.740 0.001 0.000 0.253 262 N C -0.362 175.180 175.510 0.053 0.000 1.604 262 N CA -0.369 52.758 53.050 0.129 0.000 0.772 262 N CB 0.836 39.444 38.487 0.203 0.000 1.267 262 N HN 0.434 nan 8.380 nan 0.000 0.510 263 E N 1.355 121.569 120.200 0.024 0.000 2.376 263 E HA 0.151 4.502 4.350 0.001 0.000 0.266 263 E C -0.145 176.444 176.600 -0.017 0.000 1.009 263 E CA 0.258 56.646 56.400 -0.021 0.000 0.902 263 E CB 0.882 30.558 29.700 -0.040 0.000 0.972 263 E HN 0.061 nan 8.360 nan 0.000 0.439 264 K N 2.574 122.974 120.400 0.001 0.000 2.502 264 K HA 0.352 4.673 4.320 0.001 0.000 0.257 264 K C -0.695 175.951 176.600 0.076 0.000 0.938 264 K CA -0.799 55.495 56.287 0.011 0.000 0.819 264 K CB 2.158 34.608 32.500 -0.083 0.000 1.333 264 K HN 0.276 nan 8.250 nan 0.000 0.434 265 K N 1.510 121.951 120.400 0.069 0.000 2.174 265 K HA 0.208 4.529 4.320 0.001 0.000 0.275 265 K C 0.903 177.584 176.600 0.135 0.000 1.015 265 K CA -0.582 55.768 56.287 0.105 0.000 0.933 265 K CB 0.713 33.277 32.500 0.106 0.000 1.025 265 K HN 0.374 nan 8.250 nan 0.000 0.463 266 N N 1.686 120.481 118.700 0.159 0.000 2.036 266 N HA -0.212 4.529 4.740 0.001 0.000 0.195 266 N C 1.593 177.153 175.510 0.084 0.000 1.037 266 N CA 1.133 54.273 53.050 0.151 0.000 0.855 266 N CB -0.329 38.251 38.487 0.155 0.000 1.033 266 N HN 0.434 nan 8.380 nan 0.000 0.423 267 L N 1.591 122.873 121.223 0.099 0.000 2.081 267 L HA -0.192 4.149 4.340 0.001 0.000 0.212 267 L C 1.812 178.789 176.870 0.178 0.000 1.080 267 L CA 1.830 56.720 54.840 0.084 0.000 0.754 267 L CB -0.903 41.264 42.059 0.181 0.000 0.893 267 L HN 0.121 nan 8.230 nan 0.000 0.433 268 D N -1.475 119.047 120.400 0.203 0.000 2.144 268 D HA -0.165 4.476 4.640 0.001 0.000 0.199 268 D C 2.108 178.504 176.300 0.161 0.000 0.984 268 D CA 1.326 55.459 54.000 0.221 0.000 0.834 268 D CB 0.048 40.926 40.800 0.130 0.000 0.955 268 D HN 0.211 nan 8.370 nan 0.000 0.465 269 V N -0.233 119.721 119.914 0.067 0.000 2.427 269 V HA -0.186 3.934 4.120 0.001 0.000 0.248 269 V C 2.554 178.641 176.094 -0.013 0.000 1.051 269 V CA 1.196 63.501 62.300 0.009 0.000 1.048 269 V CB -0.221 31.517 31.823 -0.141 0.000 0.666 269 V HN 0.160 nan 8.190 nan 0.000 0.456 270 V N -0.882 118.999 119.914 -0.055 0.000 2.358 270 V HA -0.233 3.888 4.120 0.001 0.000 0.246 270 V C 2.142 178.162 176.094 -0.123 0.000 1.047 270 V CA 2.072 64.283 62.300 -0.148 0.000 1.035 270 V CB -0.753 30.915 31.823 -0.259 0.000 0.658 270 V HN 0.451 nan 8.190 nan 0.000 0.452 271 F N 0.647 120.583 119.950 -0.023 0.000 2.171 271 F HA -0.200 4.327 4.527 0.001 0.000 0.300 271 F C 2.620 178.415 175.800 -0.008 0.000 1.090 271 F CA 1.919 59.914 58.000 -0.008 0.000 1.293 271 F CB -0.600 38.405 39.000 0.008 0.000 1.013 271 F HN 0.094 nan 8.300 nan 0.000 0.486 272 T N 0.543 115.207 114.554 0.182 0.000 2.746 272 T HA -0.175 4.175 4.350 0.001 0.000 0.267 272 T C 2.010 176.719 174.700 0.016 0.000 1.039 272 T CA 1.401 63.559 62.100 0.098 0.000 1.142 272 T CB -0.389 68.548 68.868 0.114 0.000 0.866 272 T HN 0.183 nan 8.240 nan 0.000 0.444 273 I N 0.534 121.086 120.570 -0.029 0.000 2.252 273 I HA -0.166 4.005 4.170 0.001 0.000 0.245 273 I C 2.608 178.664 176.117 -0.101 0.000 1.102 273 I CA 0.731 61.973 61.300 -0.097 0.000 1.385 273 I CB -0.382 37.533 38.000 -0.142 0.000 1.064 273 I HN 0.326 nan 8.210 nan 0.000 0.414 274 C N 0.720 119.991 119.300 -0.049 0.000 2.429 274 C HA -0.165 4.296 4.460 0.001 0.000 0.277 274 C C 2.420 177.449 174.990 0.066 0.000 1.262 274 C CA 0.837 59.858 59.018 0.005 0.000 1.733 274 C CB -0.979 26.805 27.740 0.073 0.000 2.010 274 C HN 0.524 nan 8.230 nan 0.000 0.483 275 D N 0.486 120.935 120.400 0.080 0.000 2.144 275 D HA -0.070 4.570 4.640 0.001 0.000 0.200 275 D C 1.935 178.255 176.300 0.033 0.000 0.978 275 D CA 0.820 54.866 54.000 0.076 0.000 0.833 275 D CB -0.411 40.432 40.800 0.072 0.000 0.961 275 D HN 0.238 nan 8.370 nan 0.000 0.470 276 L N 0.545 121.762 121.223 -0.010 0.000 2.046 276 L HA -0.069 4.272 4.340 0.001 0.000 0.208 276 L C 2.335 179.174 176.870 -0.052 0.000 1.077 276 L CA 1.173 55.991 54.840 -0.036 0.000 0.747 276 L CB -0.634 41.386 42.059 -0.065 0.000 0.896 276 L HN 0.046 nan 8.230 nan 0.000 0.432 277 L N -1.291 119.861 121.223 -0.120 0.000 2.156 277 L HA -0.162 4.178 4.340 0.001 0.000 0.208 277 L C 2.071 178.976 176.870 0.058 0.000 1.095 277 L CA 0.733 55.445 54.840 -0.213 0.000 0.770 277 L CB -0.584 41.017 42.059 -0.764 0.000 0.914 277 L HN 0.221 nan 8.230 nan 0.000 0.439 278 D N -0.082 120.429 120.400 0.185 0.000 2.178 278 D HA -0.218 4.422 4.640 0.001 0.000 0.201 278 D C 2.022 178.396 176.300 0.125 0.000 0.980 278 D CA 1.105 55.251 54.000 0.243 0.000 0.842 278 D CB 0.134 41.041 40.800 0.178 0.000 0.948 278 D HN 0.403 nan 8.370 nan 0.000 0.472 279 E N 0.112 120.355 120.200 0.072 0.000 2.051 279 E HA -0.078 4.272 4.350 0.001 0.000 0.189 279 E C 2.218 178.838 176.600 0.033 0.000 0.979 279 E CA 0.469 56.894 56.400 0.041 0.000 0.803 279 E CB 0.096 29.809 29.700 0.021 0.000 0.761 279 E HN 0.220 nan 8.360 nan 0.000 0.451 280 I N 0.453 121.036 120.570 0.023 0.000 2.400 280 I HA -0.083 4.088 4.170 0.001 0.000 0.248 280 I C 0.721 176.855 176.117 0.030 0.000 1.109 280 I CA 0.442 61.750 61.300 0.013 0.000 1.425 280 I CB 0.684 38.678 38.000 -0.011 0.000 1.094 280 I HN -0.084 nan 8.210 nan 0.000 0.425 281 V N 3.139 123.091 119.914 0.063 0.000 2.454 281 V HA 0.246 4.366 4.120 0.001 0.000 0.255 281 V C -2.291 173.919 176.094 0.192 0.000 1.009 281 V CA -1.334 61.028 62.300 0.104 0.000 1.149 281 V CB -0.142 31.737 31.823 0.094 0.000 1.418 281 V HN 0.097 nan 8.190 nan 0.000 0.567 282 P HA 0.215 nan 4.420 nan 0.000 0.267 282 P C -0.560 176.758 177.300 0.029 0.000 1.200 282 P CA 0.261 63.415 63.100 0.089 0.000 0.772 282 P CB 1.191 32.919 31.700 0.048 0.000 0.855 283 K N 0.194 120.563 120.400 -0.051 0.000 2.318 283 K HA 0.678 4.999 4.320 0.001 0.000 0.265 283 K C 0.992 177.527 176.600 -0.107 0.000 1.055 283 K CA -0.881 55.349 56.287 -0.095 0.000 0.896 283 K CB 0.231 32.632 32.500 -0.165 0.000 1.479 283 K HN 0.062 nan 8.250 nan 0.000 0.449 284 A N 0.606 123.367 122.820 -0.097 0.000 1.896 284 A HA -0.137 4.183 4.320 0.001 0.000 0.220 284 A C 1.150 178.679 177.584 -0.092 0.000 1.206 284 A CA 2.406 54.395 52.037 -0.080 0.000 0.647 284 A CB -1.306 17.653 19.000 -0.069 0.000 0.828 284 A HN 0.844 nan 8.150 nan 0.000 0.455 285 T N -3.907 110.564 114.554 -0.139 0.000 2.940 285 T HA 0.568 4.918 4.350 0.001 0.000 0.288 285 T C -0.012 174.569 174.700 -0.198 0.000 1.045 285 T CA 0.032 62.052 62.100 -0.132 0.000 1.018 285 T CB 1.439 70.239 68.868 -0.114 0.000 1.151 285 T HN 0.306 nan 8.240 nan 0.000 0.529 286 S N -0.647 114.979 115.700 -0.123 0.000 2.585 286 S HA 0.231 4.702 4.470 0.001 0.000 0.273 286 S C 0.475 174.992 174.600 -0.139 0.000 1.339 286 S CA -0.524 57.621 58.200 -0.092 0.000 1.028 286 S CB -0.160 63.049 63.200 0.015 0.000 0.906 286 S HN 0.637 nan 8.310 nan 0.000 0.528 287 Y N 2.655 122.949 120.300 -0.010 0.000 2.421 287 Y HA 0.018 4.569 4.550 0.001 0.000 0.292 287 Y C 2.387 178.256 175.900 -0.052 0.000 1.136 287 Y CA 0.919 58.998 58.100 -0.035 0.000 1.255 287 Y CB -0.125 38.310 38.460 -0.042 0.000 0.991 287 Y HN 0.636 nan 8.280 nan 0.000 0.552 288 R N 0.231 120.792 120.500 0.102 0.000 2.159 288 R HA -0.187 4.154 4.340 0.001 0.000 0.237 288 R C 1.694 177.989 176.300 -0.008 0.000 1.131 288 R CA 1.472 57.594 56.100 0.037 0.000 0.982 288 R CB -0.314 30.078 30.300 0.153 0.000 0.868 288 R HN 0.483 nan 8.270 nan 0.000 0.453 289 E N 0.556 120.754 120.200 -0.003 0.000 2.409 289 E HA -0.187 4.164 4.350 0.001 0.000 0.198 289 E C 1.485 178.063 176.600 -0.036 0.000 1.024 289 E CA 0.752 57.142 56.400 -0.017 0.000 0.861 289 E CB 0.129 29.812 29.700 -0.028 0.000 0.788 289 E HN 0.419 nan 8.360 nan 0.000 0.521 290 Q N -0.022 119.752 119.800 -0.044 0.000 2.425 290 Q HA 0.114 4.455 4.340 0.001 0.000 0.204 290 Q C 0.214 176.153 176.000 -0.102 0.000 0.933 290 Q CA -0.064 55.705 55.803 -0.056 0.000 0.939 290 Q CB 0.444 29.165 28.738 -0.029 0.000 1.044 290 Q HN 0.253 nan 8.270 nan 0.000 0.513 291 I N 1.837 122.320 120.570 -0.146 0.000 2.668 291 I HA -0.034 4.137 4.170 0.001 0.000 0.285 291 I C -0.218 175.766 176.117 -0.222 0.000 1.168 291 I CA 0.681 61.834 61.300 -0.244 0.000 1.424 291 I CB 0.590 38.373 38.000 -0.360 0.000 1.377 291 I HN -0.042 nan 8.210 nan 0.000 0.560 292 T N 5.374 119.781 114.554 -0.246 0.000 2.921 292 T HA 0.378 4.729 4.350 0.001 0.000 0.297 292 T C -0.756 173.844 174.700 -0.167 0.000 1.013 292 T CA -0.606 61.403 62.100 -0.152 0.000 0.990 292 T CB 0.851 69.683 68.868 -0.059 0.000 1.023 292 T HN 0.132 nan 8.240 nan 0.000 0.447 293 Y N 2.213 122.527 120.300 0.024 0.000 2.359 293 Y HA 0.495 5.045 4.550 0.001 0.000 0.334 293 Y C 0.831 176.772 175.900 0.068 0.000 1.058 293 Y CA -0.464 57.666 58.100 0.051 0.000 1.244 293 Y CB 0.742 39.229 38.460 0.046 0.000 1.187 293 Y HN 0.528 nan 8.280 nan 0.000 0.510 294 V N -0.157 119.908 119.914 0.251 0.000 3.155 294 V HA 0.929 5.050 4.120 0.001 0.000 0.313 294 V C -0.010 176.185 176.094 0.168 0.000 1.162 294 V CA -1.729 60.687 62.300 0.193 0.000 1.048 294 V CB 1.187 33.138 31.823 0.214 0.000 1.092 294 V HN 0.847 nan 8.190 nan 0.000 0.447 295 A N 1.177 124.045 122.820 0.080 0.000 2.546 295 A HA 0.288 4.608 4.320 0.001 0.000 0.243 295 A C 0.236 177.792 177.584 -0.047 0.000 1.063 295 A CA 0.474 52.517 52.037 0.011 0.000 0.757 295 A CB -0.568 18.408 19.000 -0.041 0.000 0.991 295 A HN 1.057 nan 8.150 nan 0.000 0.503 296 D N 0.481 120.864 120.400 -0.028 0.000 2.378 296 D HA 0.111 4.752 4.640 0.001 0.000 0.238 296 D C 0.748 176.887 176.300 -0.270 0.000 1.180 296 D CA 0.050 54.017 54.000 -0.055 0.000 0.895 296 D CB 0.460 41.297 40.800 0.061 0.000 1.192 296 D HN 0.556 nan 8.370 nan 0.000 0.438 297 R N 2.160 122.421 120.500 -0.397 0.000 2.389 297 R HA 0.279 4.620 4.340 0.001 0.000 0.295 297 R C -2.265 173.924 176.300 -0.184 0.000 1.075 297 R CA -1.319 54.498 56.100 -0.473 0.000 1.005 297 R CB 0.453 30.374 30.300 -0.632 0.000 0.987 297 R HN 0.234 nan 8.270 nan 0.000 0.452 298 P HA 0.048 nan 4.420 nan 0.000 0.264 298 P C 0.082 177.369 177.300 -0.022 0.000 1.193 298 P CA 0.795 63.852 63.100 -0.072 0.000 0.763 298 P CB 0.832 32.483 31.700 -0.081 0.000 0.810 299 G N 1.664 110.475 108.800 0.020 0.000 2.180 299 G HA2 -0.330 3.631 3.960 0.001 0.000 0.263 299 G HA3 -0.330 3.631 3.960 0.001 0.000 0.263 299 G C 0.298 175.268 174.900 0.116 0.000 0.989 299 G CA 0.130 45.261 45.100 0.053 0.000 0.692 299 G HN 0.835 nan 8.290 nan 0.000 0.526 300 H N 1.164 120.235 119.070 0.002 0.000 3.167 300 H HA 0.132 4.689 4.556 0.001 0.000 0.306 300 H C -0.218 175.116 175.328 0.010 0.000 0.965 300 H CA -0.147 55.912 56.048 0.019 0.000 1.408 300 H CB 0.409 30.184 29.762 0.022 0.000 1.406 300 H HN 0.219 nan 8.280 nan 0.000 0.576 301 D N 5.169 125.691 120.400 0.205 0.000 2.312 301 D HA 0.026 4.666 4.640 0.001 0.000 0.252 301 D C 1.038 177.167 176.300 -0.284 0.000 1.150 301 D CA -0.097 53.889 54.000 -0.023 0.000 0.870 301 D CB 1.033 41.825 40.800 -0.014 0.000 1.153 301 D HN 0.643 nan 8.370 nan 0.000 0.457 302 R N 1.769 122.133 120.500 -0.227 0.000 2.240 302 R HA 0.052 4.393 4.340 0.001 0.000 0.203 302 R C 0.784 177.006 176.300 -0.130 0.000 1.011 302 R CA 0.305 56.265 56.100 -0.233 0.000 1.007 302 R CB 0.559 30.775 30.300 -0.140 0.000 0.911 302 R HN 0.309 nan 8.270 nan 0.000 0.468 303 R N 0.161 120.550 120.500 -0.184 0.000 2.560 303 R HA 0.188 4.529 4.340 0.001 0.000 0.267 303 R C -2.045 174.186 176.300 -0.116 0.000 1.150 303 R CA -0.473 55.531 56.100 -0.161 0.000 0.997 303 R CB 1.056 31.308 30.300 -0.080 0.000 1.250 303 R HN -0.192 nan 8.270 nan 0.000 0.433 304 Y N 1.570 121.812 120.300 -0.097 0.000 2.446 304 Y HA 0.821 5.371 4.550 0.001 0.000 0.345 304 Y C -0.258 175.482 175.900 -0.267 0.000 0.984 304 Y CA -1.107 56.909 58.100 -0.140 0.000 1.058 304 Y CB 2.649 41.159 38.460 0.085 0.000 1.220 304 Y HN 0.729 nan 8.280 nan 0.000 0.455 305 A N 3.827 126.469 122.820 -0.296 0.000 2.500 305 A HA 0.626 4.947 4.320 0.001 0.000 0.288 305 A C -1.715 175.746 177.584 -0.205 0.000 1.045 305 A CA -0.525 51.381 52.037 -0.218 0.000 0.830 305 A CB 0.701 19.569 19.000 -0.220 0.000 1.337 305 A HN 0.528 nan 8.150 nan 0.000 0.400 306 I N 2.047 122.570 120.570 -0.078 0.000 2.428 306 I HA 0.311 4.481 4.170 0.001 0.000 0.296 306 I C -0.458 175.550 176.117 -0.181 0.000 0.985 306 I CA -0.067 61.216 61.300 -0.028 0.000 1.260 306 I CB 1.776 39.778 38.000 0.003 0.000 1.389 306 I HN 0.729 nan 8.210 nan 0.000 0.484 307 D N 5.505 125.883 120.400 -0.037 0.000 2.454 307 D HA 0.383 5.024 4.640 0.001 0.000 0.225 307 D C 0.215 176.570 176.300 0.093 0.000 1.081 307 D CA -0.372 53.663 54.000 0.057 0.000 0.864 307 D CB 1.431 42.301 40.800 0.117 0.000 1.040 307 D HN 0.581 nan 8.370 nan 0.000 0.517 308 A N 2.993 125.886 122.820 0.122 0.000 2.411 308 A HA 0.374 4.694 4.320 0.001 0.000 0.251 308 A C 1.795 179.550 177.584 0.285 0.000 1.317 308 A CA 0.299 52.469 52.037 0.221 0.000 0.904 308 A CB -0.121 19.043 19.000 0.273 0.000 0.993 308 A HN 0.597 nan 8.150 nan 0.000 0.504 309 G N 0.806 109.763 108.800 0.262 0.000 2.446 309 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 309 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 309 G C 1.587 176.594 174.900 0.178 0.000 1.168 309 G CA 1.236 46.456 45.100 0.199 0.000 0.771 309 G HN 0.587 nan 8.290 nan 0.000 0.551 310 K N 0.080 120.587 120.400 0.179 0.000 1.991 310 K HA -0.043 4.277 4.320 0.001 0.000 0.212 310 K C 2.412 179.159 176.600 0.244 0.000 1.049 310 K CA 1.522 57.923 56.287 0.191 0.000 0.932 310 K CB -0.368 32.241 32.500 0.181 0.000 0.717 310 K HN 0.315 nan 8.250 nan 0.000 0.441 311 I N 0.672 121.414 120.570 0.286 0.000 2.567 311 I HA -0.251 3.920 4.170 0.001 0.000 0.257 311 I C 2.204 178.448 176.117 0.212 0.000 1.184 311 I CA 1.147 62.581 61.300 0.222 0.000 1.451 311 I CB -0.082 38.012 38.000 0.157 0.000 1.089 311 I HN 0.307 nan 8.210 nan 0.000 0.441 312 S N 1.492 117.335 115.700 0.238 0.000 2.345 312 S HA -0.191 4.280 4.470 0.001 0.000 0.219 312 S C 2.124 176.801 174.600 0.128 0.000 1.031 312 S CA 1.365 59.681 58.200 0.193 0.000 0.984 312 S CB -0.194 63.106 63.200 0.168 0.000 0.874 312 S HN 0.623 nan 8.310 nan 0.000 0.451 313 R N 0.320 120.892 120.500 0.120 0.000 2.236 313 R HA 0.209 4.550 4.340 0.001 0.000 0.208 313 R C 1.763 178.118 176.300 0.092 0.000 1.036 313 R CA 1.183 57.337 56.100 0.091 0.000 1.001 313 R CB -0.261 30.088 30.300 0.082 0.000 0.896 313 R HN 0.419 nan 8.270 nan 0.000 0.464 314 E N 0.578 120.848 120.200 0.115 0.000 2.251 314 E HA 0.155 4.506 4.350 0.001 0.000 0.194 314 E C 1.509 178.149 176.600 0.068 0.000 0.964 314 E CA 0.325 56.791 56.400 0.111 0.000 0.868 314 E CB 0.441 30.251 29.700 0.183 0.000 0.828 314 E HN 0.257 nan 8.360 nan 0.000 0.481 315 L N -1.126 120.124 121.223 0.046 0.000 2.781 315 L HA 0.316 4.657 4.340 0.001 0.000 0.245 315 L C 1.029 177.939 176.870 0.067 0.000 1.118 315 L CA 0.284 55.129 54.840 0.008 0.000 0.918 315 L CB 0.831 42.828 42.059 -0.104 0.000 1.246 315 L HN 0.240 nan 8.230 nan 0.000 0.526 316 G N 0.375 109.232 108.800 0.095 0.000 2.160 316 G HA2 -0.312 3.649 3.960 0.001 0.000 0.244 316 G HA3 -0.312 3.649 3.960 0.001 0.000 0.244 316 G C -0.314 174.659 174.900 0.121 0.000 1.022 316 G CA 0.081 45.234 45.100 0.088 0.000 0.741 316 G HN 0.386 nan 8.290 nan 0.000 0.508 317 W N 1.094 122.393 121.300 -0.003 0.000 2.315 317 W HA 0.715 5.376 4.660 0.001 0.000 0.316 317 W C -0.055 176.483 176.519 0.031 0.000 1.211 317 W CA -0.686 56.662 57.345 0.005 0.000 1.201 317 W CB 0.836 30.288 29.460 -0.013 0.000 1.184 317 W HN -0.032 nan 8.180 nan 0.000 0.544 318 K N 6.977 126.679 120.400 -1.164 0.000 2.498 318 K HA 0.343 4.664 4.320 0.001 0.000 0.254 318 K C -2.676 173.095 176.600 -1.381 0.000 0.933 318 K CA -1.846 53.757 56.287 -1.139 0.000 0.806 318 K CB 1.953 34.174 32.500 -0.466 0.000 1.301 318 K HN 0.328 nan 8.250 nan 0.000 0.432 319 P HA 0.216 nan 4.420 nan 0.000 0.275 319 P C 0.455 177.623 177.300 -0.220 0.000 1.227 319 P CA -0.290 62.539 63.100 -0.451 0.000 0.781 319 P CB 0.898 32.521 31.700 -0.128 0.000 0.906 320 L N 0.162 121.331 121.223 -0.090 0.000 2.307 320 L HA 0.083 4.424 4.340 0.001 0.000 0.211 320 L C 1.366 178.213 176.870 -0.039 0.000 1.099 320 L CA 0.756 55.560 54.840 -0.060 0.000 0.816 320 L CB -0.329 41.715 42.059 -0.024 0.000 0.952 320 L HN 0.353 nan 8.230 nan 0.000 0.455 321 E N 0.730 120.922 120.200 -0.013 0.000 2.254 321 E HA 0.338 4.688 4.350 0.001 0.000 0.261 321 E C -0.108 176.516 176.600 0.040 0.000 1.051 321 E CA -0.073 56.304 56.400 -0.039 0.000 0.902 321 E CB 1.543 31.156 29.700 -0.145 0.000 1.168 321 E HN 0.019 nan 8.360 nan 0.000 0.423 322 T N -2.610 111.971 114.554 0.045 0.000 2.930 322 T HA 0.309 4.659 4.350 0.001 0.000 0.290 322 T C 0.712 175.527 174.700 0.191 0.000 1.052 322 T CA -0.760 61.414 62.100 0.123 0.000 1.017 322 T CB 0.697 69.611 68.868 0.077 0.000 1.137 322 T HN 0.330 nan 8.240 nan 0.000 0.511 323 F N 0.891 120.921 119.950 0.133 0.000 2.161 323 F HA -0.020 4.508 4.527 0.001 0.000 0.300 323 F C 2.360 178.195 175.800 0.058 0.000 1.089 323 F CA 2.035 60.113 58.000 0.129 0.000 1.282 323 F CB -0.284 38.758 39.000 0.071 0.000 1.010 323 F HN 0.929 nan 8.300 nan 0.000 0.485 324 E N -0.068 120.121 120.200 -0.019 0.000 2.038 324 E HA -0.252 4.099 4.350 0.001 0.000 0.195 324 E C 2.307 178.812 176.600 -0.159 0.000 1.000 324 E CA 2.004 58.335 56.400 -0.115 0.000 0.803 324 E CB -0.300 29.396 29.700 -0.006 0.000 0.750 324 E HN 0.503 nan 8.360 nan 0.000 0.448 325 S N -0.493 115.143 115.700 -0.107 0.000 2.383 325 S HA -0.033 4.438 4.470 0.001 0.000 0.227 325 S C 2.169 176.647 174.600 -0.202 0.000 1.026 325 S CA 0.923 59.045 58.200 -0.131 0.000 0.981 325 S CB -0.557 62.576 63.200 -0.111 0.000 0.818 325 S HN 0.387 nan 8.310 nan 0.000 0.472 326 G N 1.399 110.067 108.800 -0.219 0.000 2.403 326 G HA2 -0.052 3.909 3.960 0.001 0.000 0.216 326 G HA3 -0.052 3.909 3.960 0.001 0.000 0.216 326 G C 1.329 176.234 174.900 0.007 0.000 1.154 326 G CA 0.731 45.656 45.100 -0.291 0.000 0.784 326 G HN 0.491 nan 8.290 nan 0.000 0.538 327 I N 0.543 121.002 120.570 -0.184 0.000 2.394 327 I HA 0.014 4.184 4.170 0.001 0.000 0.251 327 I C 2.561 178.604 176.117 -0.122 0.000 1.136 327 I CA 0.986 62.122 61.300 -0.273 0.000 1.425 327 I CB -0.203 37.274 38.000 -0.872 0.000 1.079 327 I HN 0.157 nan 8.210 nan 0.000 0.425 328 R N 0.375 120.798 120.500 -0.128 0.000 2.073 328 R HA -0.128 4.213 4.340 0.001 0.000 0.229 328 R C 2.238 178.536 176.300 -0.002 0.000 1.120 328 R CA 1.240 57.300 56.100 -0.066 0.000 0.967 328 R CB -0.120 30.136 30.300 -0.074 0.000 0.862 328 R HN 0.269 nan 8.270 nan 0.000 0.436 329 K N -0.479 119.918 120.400 -0.006 0.000 2.097 329 K HA -0.086 4.234 4.320 0.001 0.000 0.206 329 K C 1.988 178.703 176.600 0.191 0.000 1.049 329 K CA 1.987 58.311 56.287 0.061 0.000 0.933 329 K CB -0.081 32.413 32.500 -0.010 0.000 0.717 329 K HN 0.226 nan 8.250 nan 0.000 0.442 330 T N 1.145 115.843 114.554 0.240 0.000 2.674 330 T HA -0.119 4.232 4.350 0.001 0.000 0.265 330 T C 2.060 176.982 174.700 0.370 0.000 1.039 330 T CA 1.307 63.618 62.100 0.351 0.000 1.150 330 T CB -0.263 68.836 68.868 0.386 0.000 0.864 330 T HN -0.058 nan 8.240 nan 0.000 0.427 331 V N 1.702 121.731 119.914 0.192 0.000 2.332 331 V HA -0.199 3.921 4.120 0.001 0.000 0.248 331 V C 2.497 178.679 176.094 0.147 0.000 1.055 331 V CA 1.757 64.133 62.300 0.128 0.000 1.038 331 V CB -0.654 31.171 31.823 0.003 0.000 0.651 331 V HN 0.571 nan 8.190 nan 0.000 0.450 332 E N -1.360 118.910 120.200 0.116 0.000 2.110 332 E HA -0.280 4.070 4.350 0.001 0.000 0.193 332 E C 1.927 178.571 176.600 0.072 0.000 0.988 332 E CA 1.580 58.022 56.400 0.070 0.000 0.804 332 E CB -0.239 29.491 29.700 0.049 0.000 0.745 332 E HN 0.778 nan 8.360 nan 0.000 0.458 333 W N 0.573 121.859 121.300 -0.023 0.000 2.355 333 W HA -0.231 4.430 4.660 0.001 0.000 0.309 333 W C 1.654 178.043 176.519 -0.216 0.000 1.206 333 W CA 1.506 58.760 57.345 -0.151 0.000 1.284 333 W CB -0.350 28.970 29.460 -0.234 0.000 1.145 333 W HN 0.050 nan 8.180 nan 0.000 0.502 334 Y N 0.086 120.444 120.300 0.098 0.000 2.242 334 Y HA -0.198 4.352 4.550 0.001 0.000 0.291 334 Y C 2.392 178.187 175.900 -0.176 0.000 1.137 334 Y CA 1.722 59.797 58.100 -0.041 0.000 1.181 334 Y CB -0.888 37.633 38.460 0.101 0.000 0.989 334 Y HN -0.095 nan 8.280 nan 0.000 0.527 335 L N -1.199 120.024 121.223 -0.000 0.000 2.141 335 L HA -0.184 4.156 4.340 0.001 0.000 0.209 335 L C 2.359 179.141 176.870 -0.147 0.000 1.094 335 L CA 1.114 55.921 54.840 -0.055 0.000 0.763 335 L CB -0.519 41.519 42.059 -0.034 0.000 0.908 335 L HN 0.190 nan 8.230 nan 0.000 0.437 336 A N -1.369 121.297 122.820 -0.256 0.000 2.238 336 A HA 0.053 4.374 4.320 0.001 0.000 0.210 336 A C 0.988 178.303 177.584 -0.447 0.000 1.179 336 A CA 0.281 52.133 52.037 -0.310 0.000 0.827 336 A CB -0.080 18.740 19.000 -0.299 0.000 0.856 336 A HN 0.362 nan 8.150 nan 0.000 0.488 337 N N 0.388 118.716 118.700 -0.619 0.000 2.598 337 N HA 0.028 4.769 4.740 0.001 0.000 0.309 337 N C 0.820 176.140 175.510 -0.317 0.000 1.645 337 N CA 0.741 53.394 53.050 -0.661 0.000 0.936 337 N CB 0.742 38.323 38.487 -1.509 0.000 1.323 337 N HN 0.486 nan 8.380 nan 0.000 0.497 338 T N -2.307 112.140 114.554 -0.178 0.000 2.881 338 T HA -0.222 4.128 4.350 0.001 0.000 0.270 338 T C 1.824 176.503 174.700 -0.035 0.000 1.068 338 T CA 1.110 63.167 62.100 -0.071 0.000 1.131 338 T CB 0.173 69.006 68.868 -0.058 0.000 0.871 338 T HN 0.103 nan 8.240 nan 0.000 0.479 339 Q N 0.309 120.085 119.800 -0.040 0.000 2.020 339 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 339 Q C 1.855 177.881 176.000 0.044 0.000 0.982 339 Q CA 1.954 57.754 55.803 -0.004 0.000 0.838 339 Q CB -0.883 27.854 28.738 -0.001 0.000 0.899 339 Q HN 0.764 nan 8.270 nan 0.000 0.423 340 W N -0.548 120.691 121.300 -0.103 0.000 2.358 340 W HA -0.167 4.493 4.660 0.001 0.000 0.303 340 W C 1.818 178.331 176.519 -0.010 0.000 1.208 340 W CA 1.776 59.106 57.345 -0.025 0.000 1.274 340 W CB -0.308 29.151 29.460 -0.002 0.000 1.138 340 W HN 0.030 nan 8.180 nan 0.000 0.515 341 V N 1.561 121.563 119.914 0.146 0.000 2.332 341 V HA -0.376 3.745 4.120 0.001 0.000 0.248 341 V C 2.231 178.225 176.094 -0.167 0.000 1.055 341 V CA 2.294 64.594 62.300 -0.001 0.000 1.038 341 V CB -1.059 30.838 31.823 0.123 0.000 0.651 341 V HN 0.261 nan 8.190 nan 0.000 0.450 342 N N 0.599 119.237 118.700 -0.104 0.000 2.244 342 N HA -0.128 4.612 4.740 0.001 0.000 0.183 342 N C 1.645 177.074 175.510 -0.134 0.000 1.016 342 N CA 1.588 54.579 53.050 -0.099 0.000 0.866 342 N CB -0.484 37.970 38.487 -0.054 0.000 0.980 342 N HN 0.634 nan 8.380 nan 0.000 0.430 343 N N 0.111 118.704 118.700 -0.178 0.000 2.331 343 N HA -0.084 4.656 4.740 0.001 0.000 0.180 343 N C 1.853 177.221 175.510 -0.236 0.000 1.019 343 N CA 0.751 53.694 53.050 -0.179 0.000 0.881 343 N CB 0.216 38.603 38.487 -0.166 0.000 0.972 343 N HN 0.115 nan 8.380 nan 0.000 0.435 344 V N -1.218 118.450 119.914 -0.409 0.000 2.591 344 V HA 0.034 4.155 4.120 0.001 0.000 0.249 344 V C 0.546 176.504 176.094 -0.226 0.000 1.053 344 V CA 0.945 63.025 62.300 -0.367 0.000 1.068 344 V CB -0.319 31.082 31.823 -0.703 0.000 0.689 344 V HN 0.072 nan 8.190 nan 0.000 0.462 345 K N 3.197 123.414 120.400 -0.305 0.000 2.228 345 K HA 0.327 4.648 4.320 0.001 0.000 0.284 345 K C 0.411 177.013 176.600 0.003 0.000 1.088 345 K CA 0.403 56.542 56.287 -0.247 0.000 0.941 345 K CB 0.516 32.867 32.500 -0.248 0.000 1.158 345 K HN 0.786 nan 8.250 nan 0.000 0.438 346 S N 0.538 116.317 115.700 0.130 0.000 2.748 346 S HA 0.376 4.847 4.470 0.001 0.000 0.299 346 S C 1.405 176.119 174.600 0.191 0.000 1.119 346 S CA -0.563 57.722 58.200 0.142 0.000 0.997 346 S CB 1.188 64.472 63.200 0.140 0.000 1.223 346 S HN 0.492 nan 8.310 nan 0.000 0.541 347 G N -0.070 108.813 108.800 0.139 0.000 2.443 347 G HA2 0.140 4.101 3.960 0.001 0.000 0.219 347 G HA3 0.140 4.101 3.960 0.001 0.000 0.219 347 G C 1.431 176.419 174.900 0.146 0.000 1.131 347 G CA 0.664 45.837 45.100 0.123 0.000 0.775 347 G HN 1.009 nan 8.290 nan 0.000 0.547 348 A N 0.135 123.061 122.820 0.176 0.000 1.930 348 A HA -0.015 4.305 4.320 0.001 0.000 0.217 348 A C 2.154 179.893 177.584 0.259 0.000 1.175 348 A CA 1.595 53.744 52.037 0.187 0.000 0.627 348 A CB -0.638 18.472 19.000 0.184 0.000 0.815 348 A HN 0.441 nan 8.150 nan 0.000 0.443 349 Y N 0.408 120.830 120.300 0.204 0.000 2.128 349 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 349 Y C 2.486 178.521 175.900 0.225 0.000 1.154 349 Y CA 2.422 60.681 58.100 0.266 0.000 1.149 349 Y CB -0.473 38.116 38.460 0.215 0.000 0.976 349 Y HN 0.375 nan 8.280 nan 0.000 0.505 350 Q N 0.103 119.945 119.800 0.071 0.000 2.170 350 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 350 Q C 2.270 178.241 176.000 -0.049 0.000 0.976 350 Q CA 2.073 57.842 55.803 -0.056 0.000 0.858 350 Q CB -0.476 28.285 28.738 0.039 0.000 0.907 350 Q HN 0.482 nan 8.270 nan 0.000 0.433 351 S N -0.331 115.391 115.700 0.036 0.000 2.383 351 S HA -0.117 4.354 4.470 0.001 0.000 0.227 351 S C 1.290 175.917 174.600 0.046 0.000 1.026 351 S CA 0.968 59.194 58.200 0.042 0.000 0.981 351 S CB -0.587 62.663 63.200 0.083 0.000 0.818 351 S HN 0.667 nan 8.310 nan 0.000 0.472 352 W N 2.202 123.457 121.300 -0.075 0.000 2.381 352 W HA -0.114 4.547 4.660 0.001 0.000 0.301 352 W C 1.349 177.831 176.519 -0.063 0.000 1.205 352 W CA 0.703 58.006 57.345 -0.070 0.000 1.285 352 W CB -0.202 29.222 29.460 -0.060 0.000 1.133 352 W HN 0.163 nan 8.180 nan 0.000 0.521 353 I N 1.736 122.074 120.570 -0.386 0.000 2.163 353 I HA -0.284 3.887 4.170 0.001 0.000 0.243 353 I C 2.286 178.264 176.117 -0.231 0.000 1.085 353 I CA 1.749 62.846 61.300 -0.338 0.000 1.347 353 I CB -1.432 36.376 38.000 -0.320 0.000 1.044 353 I HN 0.113 nan 8.210 nan 0.000 0.408 354 E N 0.097 120.183 120.200 -0.190 0.000 2.077 354 E HA -0.275 4.075 4.350 0.001 0.000 0.193 354 E C 2.146 178.630 176.600 -0.192 0.000 0.989 354 E CA 1.077 57.396 56.400 -0.136 0.000 0.800 354 E CB -0.163 29.486 29.700 -0.085 0.000 0.746 354 E HN 0.523 nan 8.360 nan 0.000 0.452 355 Q N 0.736 120.377 119.800 -0.265 0.000 2.084 355 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 355 Q C 1.847 177.565 176.000 -0.470 0.000 0.978 355 Q CA 1.611 57.239 55.803 -0.293 0.000 0.844 355 Q CB 0.026 28.639 28.738 -0.209 0.000 0.898 355 Q HN 0.069 nan 8.270 nan 0.000 0.426 356 N N -1.464 116.727 118.700 -0.847 0.000 2.395 356 N HA -0.050 4.690 4.740 0.001 0.000 0.175 356 N C 0.660 175.665 175.510 -0.842 0.000 1.029 356 N CA 0.910 53.359 53.050 -1.001 0.000 0.897 356 N CB 0.213 37.697 38.487 -1.671 0.000 0.991 356 N HN 0.275 nan 8.380 nan 0.000 0.441 357 Y N -0.010 120.098 120.300 -0.320 0.000 2.558 357 Y HA 0.244 4.795 4.550 0.001 0.000 0.273 357 Y C 0.240 176.063 175.900 -0.129 0.000 1.100 357 Y CA -0.378 57.617 58.100 -0.174 0.000 1.276 357 Y CB 0.073 38.441 38.460 -0.154 0.000 1.196 357 Y HN 0.066 nan 8.280 nan 0.000 0.527 358 E N 0.731 120.923 120.200 -0.013 0.000 2.259 358 E HA 0.384 4.735 4.350 0.001 0.000 0.281 358 E C 0.844 177.415 176.600 -0.048 0.000 1.027 358 E CA 0.093 56.480 56.400 -0.022 0.000 0.838 358 E CB 1.092 30.772 29.700 -0.033 0.000 1.066 358 E HN 0.400 nan 8.360 nan 0.000 0.401 359 G N 3.542 112.324 108.800 -0.031 0.000 2.198 359 G HA2 -0.391 3.570 3.960 0.001 0.000 0.260 359 G HA3 -0.391 3.570 3.960 0.001 0.000 0.260 359 G C 0.269 175.136 174.900 -0.055 0.000 1.025 359 G CA 0.490 45.567 45.100 -0.037 0.000 0.769 359 G HN 0.695 nan 8.290 nan 0.000 0.507 360 R N 0.179 120.646 120.500 -0.056 0.000 2.538 360 R HA 0.262 4.602 4.340 0.001 0.000 0.282 360 R C 1.206 177.461 176.300 -0.076 0.000 1.009 360 R CA 0.338 56.385 56.100 -0.088 0.000 1.063 360 R CB 0.302 30.560 30.300 -0.069 0.000 0.945 360 R HN 0.502 nan 8.270 nan 0.000 0.414 361 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 361 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 361 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481