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 1atp_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWETPS QNTAQLDQFD RIKTLGTGSF GRVMLVKHKE DATA SEQUENCE SGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVA GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFTEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.157 176.094 0.106 0.000 1.182 15 V CA 0.000 62.344 62.300 0.074 0.000 1.235 15 V CB 0.000 31.840 31.823 0.028 0.000 1.184 16 K N 1.035 121.467 120.400 0.054 0.000 2.113 16 K HA -0.238 4.372 4.320 0.483 0.000 0.208 16 K C 1.710 178.336 176.600 0.044 0.000 1.047 16 K CA 2.530 58.840 56.287 0.038 0.000 0.928 16 K CB -0.113 32.396 32.500 0.016 0.000 0.716 16 K HN 0.680 nan 8.250 nan 0.000 0.446 17 E N -0.345 119.891 120.200 0.060 0.000 2.021 17 E HA -0.218 4.422 4.350 0.483 0.000 0.200 17 E C 1.759 178.413 176.600 0.090 0.000 1.015 17 E CA 1.719 58.158 56.400 0.065 0.000 0.824 17 E CB -0.513 29.229 29.700 0.069 0.000 0.762 17 E HN 0.290 nan 8.360 nan 0.000 0.454 18 F N 1.297 121.242 119.950 -0.009 0.000 2.025 18 F HA -0.250 4.564 4.527 0.477 0.000 0.297 18 F C 1.934 177.761 175.800 0.045 0.000 1.132 18 F CA 1.297 59.294 58.000 -0.004 0.000 1.191 18 F CB -0.602 38.361 39.000 -0.061 0.000 0.963 18 F HN -0.022 nan 8.300 nan 0.000 0.481 19 L N 0.732 121.855 121.223 -0.167 0.000 2.089 19 L HA -0.249 4.381 4.340 0.483 0.000 0.213 19 L C 2.744 179.499 176.870 -0.191 0.000 1.079 19 L CA 1.934 56.650 54.840 -0.207 0.000 0.758 19 L CB -1.986 40.077 42.059 0.007 0.000 0.891 19 L HN 0.349 nan 8.230 nan 0.000 0.433 20 A N -1.037 121.718 122.820 -0.110 0.000 1.859 20 A HA -0.265 4.345 4.320 0.483 0.000 0.217 20 A C 2.391 179.923 177.584 -0.088 0.000 1.198 20 A CA 1.967 53.962 52.037 -0.070 0.000 0.629 20 A CB -0.506 18.477 19.000 -0.030 0.000 0.830 20 A HN 0.279 nan 8.150 nan 0.000 0.446 21 K N -0.481 119.848 120.400 -0.118 0.000 2.097 21 K HA -0.078 4.531 4.320 0.483 0.000 0.206 21 K C 2.283 178.806 176.600 -0.128 0.000 1.049 21 K CA 1.280 57.508 56.287 -0.098 0.000 0.933 21 K CB -0.640 31.815 32.500 -0.075 0.000 0.717 21 K HN 0.481 nan 8.250 nan 0.000 0.442 22 A N 1.315 123.965 122.820 -0.283 0.000 1.902 22 A HA -0.204 4.406 4.320 0.483 0.000 0.217 22 A C 2.168 179.745 177.584 -0.011 0.000 1.181 22 A CA 1.838 53.754 52.037 -0.202 0.000 0.623 22 A CB -0.385 18.399 19.000 -0.359 0.000 0.818 22 A HN 0.268 nan 8.150 nan 0.000 0.443 23 K N -0.007 120.365 120.400 -0.046 0.000 2.074 23 K HA -0.218 4.392 4.320 0.483 0.000 0.209 23 K C 1.960 178.616 176.600 0.094 0.000 1.048 23 K CA 1.857 58.148 56.287 0.006 0.000 0.926 23 K CB -0.153 32.325 32.500 -0.036 0.000 0.713 23 K HN 0.696 nan 8.250 nan 0.000 0.444 24 E N 0.390 120.625 120.200 0.057 0.000 2.051 24 E HA -0.241 4.398 4.350 0.483 0.000 0.192 24 E C 1.787 178.445 176.600 0.098 0.000 0.991 24 E CA 1.523 57.965 56.400 0.070 0.000 0.799 24 E CB -0.300 29.423 29.700 0.038 0.000 0.748 24 E HN 0.474 nan 8.360 nan 0.000 0.449 25 D N 0.854 121.318 120.400 0.108 0.000 2.120 25 D HA -0.263 4.667 4.640 0.483 0.000 0.191 25 D C 1.890 178.279 176.300 0.148 0.000 0.994 25 D CA 1.587 55.658 54.000 0.119 0.000 0.838 25 D CB -0.400 40.487 40.800 0.146 0.000 0.976 25 D HN 0.143 nan 8.370 nan 0.000 0.447 26 F N 0.329 120.322 119.950 0.072 0.000 2.045 26 F HA -0.273 4.543 4.527 0.481 0.000 0.297 26 F C 2.065 177.940 175.800 0.126 0.000 1.114 26 F CA 1.510 59.562 58.000 0.088 0.000 1.207 26 F CB -0.533 38.490 39.000 0.038 0.000 0.964 26 F HN 0.089 nan 8.300 nan 0.000 0.486 27 L N 1.052 122.361 121.223 0.143 0.000 1.990 27 L HA -0.275 4.354 4.340 0.483 0.000 0.213 27 L C 2.448 179.334 176.870 0.027 0.000 1.072 27 L CA 1.952 56.833 54.840 0.067 0.000 0.755 27 L CB -1.500 40.638 42.059 0.132 0.000 0.889 27 L HN 0.246 nan 8.230 nan 0.000 0.432 28 K N -0.081 120.335 120.400 0.027 0.000 2.044 28 K HA -0.212 4.398 4.320 0.483 0.000 0.210 28 K C 1.948 178.527 176.600 -0.034 0.000 1.049 28 K CA 1.424 57.717 56.287 0.008 0.000 0.927 28 K CB -0.287 32.223 32.500 0.017 0.000 0.713 28 K HN 0.441 nan 8.250 nan 0.000 0.443 29 K N 0.059 120.420 120.400 -0.065 0.000 2.103 29 K HA -0.129 4.480 4.320 0.483 0.000 0.204 29 K C 1.971 178.475 176.600 -0.160 0.000 1.052 29 K CA 0.922 57.148 56.287 -0.101 0.000 0.945 29 K CB -0.208 32.245 32.500 -0.079 0.000 0.722 29 K HN 0.354 nan 8.250 nan 0.000 0.443 30 W N 3.170 124.175 121.300 -0.493 0.000 2.318 30 W HA -0.247 4.701 4.660 0.480 0.000 0.313 30 W C 1.350 177.718 176.519 -0.252 0.000 1.221 30 W CA 1.716 58.748 57.345 -0.522 0.000 1.266 30 W CB 0.065 29.079 29.460 -0.744 0.000 1.150 30 W HN 0.114 nan 8.180 nan 0.000 0.496 31 E N -0.641 119.475 120.200 -0.139 0.000 2.106 31 E HA -0.125 4.514 4.350 0.483 0.000 0.192 31 E C 0.624 177.114 176.600 -0.183 0.000 0.984 31 E CA 1.479 57.783 56.400 -0.159 0.000 0.806 31 E CB -0.582 29.111 29.700 -0.012 0.000 0.750 31 E HN 0.146 nan 8.360 nan 0.000 0.458 32 T N 2.409 116.876 114.554 -0.145 0.000 3.327 32 T HA 0.287 4.926 4.350 0.483 0.000 0.373 32 T C -2.610 172.012 174.700 -0.130 0.000 1.589 32 T CA -1.558 60.470 62.100 -0.121 0.000 1.497 32 T CB 1.172 69.997 68.868 -0.071 0.000 1.032 32 T HN -0.059 nan 8.240 nan 0.000 0.640 33 P HA 0.265 nan 4.420 nan 0.000 0.271 33 P C 0.187 177.413 177.300 -0.124 0.000 1.218 33 P CA -0.229 62.769 63.100 -0.170 0.000 0.780 33 P CB 0.769 32.332 31.700 -0.230 0.000 0.901 34 S N 2.002 117.637 115.700 -0.108 0.000 2.586 34 S HA 0.329 5.089 4.470 0.483 0.000 0.274 34 S C -0.304 174.246 174.600 -0.083 0.000 1.281 34 S CA -0.439 57.717 58.200 -0.074 0.000 1.035 34 S CB 0.618 63.791 63.200 -0.046 0.000 0.962 34 S HN 0.472 nan 8.310 nan 0.000 0.512 35 Q N 1.079 120.860 119.800 -0.031 0.000 2.397 35 Q HA 0.336 4.966 4.340 0.483 0.000 0.275 35 Q C -1.030 175.018 176.000 0.079 0.000 1.090 35 Q CA -0.793 55.012 55.803 0.003 0.000 0.809 35 Q CB 1.539 30.286 28.738 0.014 0.000 1.362 35 Q HN 0.948 nan 8.270 nan 0.000 0.431 36 N N 1.015 119.809 118.700 0.157 0.000 2.724 36 N HA -0.178 4.851 4.740 0.483 0.000 0.293 36 N C -0.144 175.480 175.510 0.189 0.000 1.090 36 N CA 1.218 54.405 53.050 0.229 0.000 0.793 36 N CB -0.361 38.251 38.487 0.209 0.000 0.958 36 N HN 0.558 nan 8.380 nan 0.000 0.575 37 T N -2.293 112.412 114.554 0.252 0.000 3.163 37 T HA 0.621 5.260 4.350 0.483 0.000 0.252 37 T C 0.545 175.395 174.700 0.250 0.000 1.056 37 T CA 0.192 62.437 62.100 0.242 0.000 0.947 37 T CB 0.393 69.422 68.868 0.268 0.000 1.016 37 T HN 0.605 nan 8.240 nan 0.000 0.554 38 A N 0.526 123.449 122.820 0.171 0.000 2.456 38 A HA 0.693 5.303 4.320 0.483 0.000 0.294 38 A C -2.018 175.210 177.584 -0.593 0.000 1.057 38 A CA -1.182 50.792 52.037 -0.104 0.000 0.623 38 A CB 0.848 19.819 19.000 -0.049 0.000 1.338 38 A HN 0.227 nan 8.150 nan 0.000 0.464 39 Q N -0.244 119.088 119.800 -0.780 0.000 2.423 39 Q HA 0.533 5.163 4.340 0.483 0.000 0.278 39 Q C 0.717 176.199 176.000 -0.862 0.000 1.097 39 Q CA -0.862 54.353 55.803 -0.980 0.000 0.809 39 Q CB 2.217 30.682 28.738 -0.456 0.000 1.391 39 Q HN 0.656 nan 8.270 nan 0.000 0.428 40 L N 1.575 122.363 121.223 -0.724 0.000 1.990 40 L HA -0.278 4.351 4.340 0.483 0.000 0.213 40 L C 1.660 178.531 176.870 0.002 0.000 1.072 40 L CA 2.627 57.358 54.840 -0.182 0.000 0.755 40 L CB -0.347 41.641 42.059 -0.118 0.000 0.889 40 L HN 0.994 nan 8.230 nan 0.000 0.432 41 D N -0.179 120.151 120.400 -0.117 0.000 2.220 41 D HA -0.319 4.610 4.640 0.483 0.000 0.198 41 D C 1.633 177.831 176.300 -0.170 0.000 1.001 41 D CA 1.748 55.682 54.000 -0.110 0.000 0.875 41 D CB -0.684 40.042 40.800 -0.123 0.000 0.921 41 D HN 0.601 nan 8.370 nan 0.000 0.454 42 Q N -0.751 118.861 119.800 -0.313 0.000 2.431 42 Q HA 0.174 4.803 4.340 0.483 0.000 0.210 42 Q C -0.476 175.051 176.000 -0.788 0.000 0.958 42 Q CA 0.143 55.609 55.803 -0.562 0.000 0.957 42 Q CB -0.366 27.965 28.738 -0.678 0.000 1.007 42 Q HN 0.307 nan 8.270 nan 0.000 0.511 43 F N -0.117 119.802 119.950 -0.053 0.000 2.599 43 F HA 0.384 5.201 4.527 0.483 0.000 0.311 43 F C -0.285 175.519 175.800 0.008 0.000 1.076 43 F CA -1.384 56.634 58.000 0.030 0.000 0.937 43 F CB 1.761 40.816 39.000 0.092 0.000 1.282 43 F HN -0.200 nan 8.300 nan 0.000 0.460 44 D N 1.557 122.098 120.400 0.234 0.000 2.344 44 D HA 0.165 5.094 4.640 0.483 0.000 0.239 44 D C -0.438 175.948 176.300 0.144 0.000 1.064 44 D CA -0.527 53.552 54.000 0.131 0.000 0.829 44 D CB 1.671 42.511 40.800 0.067 0.000 1.129 44 D HN 0.475 nan 8.370 nan 0.000 0.506 45 R N 4.061 124.629 120.500 0.113 0.000 2.401 45 R HA 0.198 4.828 4.340 0.483 0.000 0.299 45 R C -0.077 176.267 176.300 0.074 0.000 1.064 45 R CA 0.008 56.163 56.100 0.092 0.000 1.000 45 R CB 0.467 30.814 30.300 0.079 0.000 0.973 45 R HN 0.448 nan 8.270 nan 0.000 0.438 46 I N 2.241 122.850 120.570 0.065 0.000 4.728 46 I HA 0.239 4.699 4.170 0.483 0.000 0.233 46 I C 0.599 176.740 176.117 0.040 0.000 1.004 46 I CA -0.229 61.104 61.300 0.055 0.000 1.677 46 I CB 0.004 38.043 38.000 0.066 0.000 1.509 46 I HN 0.536 nan 8.210 nan 0.000 0.463 47 K N 0.333 120.743 120.400 0.018 0.000 2.443 47 K HA 0.403 5.012 4.320 0.483 0.000 0.251 47 K C -1.248 175.351 176.600 -0.001 0.000 0.972 47 K CA -0.474 55.828 56.287 0.025 0.000 0.833 47 K CB 2.327 34.851 32.500 0.041 0.000 1.317 47 K HN 0.003 nan 8.250 nan 0.000 0.441 48 T N 3.341 117.916 114.554 0.035 0.000 2.728 48 T HA 0.241 4.880 4.350 0.483 0.000 0.296 48 T C 1.294 175.995 174.700 0.000 0.000 0.940 48 T CA -0.277 61.818 62.100 -0.008 0.000 1.013 48 T CB 0.477 69.349 68.868 0.007 0.000 0.912 48 T HN 0.448 nan 8.240 nan 0.000 0.484 49 L N 2.480 123.603 121.223 -0.166 0.000 2.209 49 L HA 0.343 4.972 4.340 0.483 0.000 0.207 49 L C 1.441 178.204 176.870 -0.179 0.000 1.094 49 L CA 0.244 54.906 54.840 -0.298 0.000 0.790 49 L CB -0.132 41.528 42.059 -0.664 0.000 0.932 49 L HN 0.748 nan 8.230 nan 0.000 0.447 50 G N -1.916 106.625 108.800 -0.433 0.000 2.451 50 G HA2 0.446 4.695 3.960 0.483 0.000 0.292 50 G HA3 0.446 4.695 3.960 0.483 0.000 0.292 50 G C -1.646 172.839 174.900 -0.692 0.000 1.427 50 G CA -0.258 44.472 45.100 -0.616 0.000 0.792 50 G HN -0.270 nan 8.290 nan 0.000 0.498 51 T N -1.735 112.493 114.554 -0.543 0.000 2.864 51 T HA 0.835 5.474 4.350 0.483 0.000 0.299 51 T C 0.070 174.676 174.700 -0.157 0.000 1.166 51 T CA 0.488 62.394 62.100 -0.324 0.000 1.007 51 T CB 1.735 70.403 68.868 -0.332 0.000 1.219 51 T HN 1.674 nan 8.240 nan 0.000 0.506 52 G N 0.131 108.857 108.800 -0.124 0.000 2.827 52 G HA2 0.482 4.732 3.960 0.483 0.000 0.296 52 G HA3 0.482 4.732 3.960 0.483 0.000 0.296 52 G C 0.634 175.413 174.900 -0.202 0.000 1.362 52 G CA -0.234 44.794 45.100 -0.120 0.000 0.809 52 G HN 0.585 nan 8.290 nan 0.000 0.522 53 S N -0.876 114.601 115.700 -0.371 0.000 2.447 53 S HA 0.068 4.828 4.470 0.483 0.000 0.233 53 S C 1.421 175.487 174.600 -0.890 0.000 1.006 53 S CA 1.352 59.145 58.200 -0.677 0.000 0.957 53 S CB -0.272 62.329 63.200 -0.998 0.000 0.773 53 S HN 0.406 nan 8.310 nan 0.000 0.507 54 F N 0.074 120.024 119.950 0.001 0.000 2.532 54 F HA 0.464 5.278 4.527 0.480 0.000 0.278 54 F C 1.544 177.320 175.800 -0.040 0.000 0.975 54 F CA 0.149 58.149 58.000 0.000 0.000 1.292 54 F CB -0.661 38.355 39.000 0.028 0.000 1.112 54 F HN 0.165 nan 8.300 nan 0.000 0.703 55 G N -0.116 108.752 108.800 0.114 0.000 3.135 55 G HA2 0.652 4.902 3.960 0.483 0.000 0.278 55 G HA3 0.652 4.902 3.960 0.483 0.000 0.278 55 G C -1.418 173.453 174.900 -0.049 0.000 1.302 55 G CA -0.945 44.160 45.100 0.009 0.000 0.880 55 G HN 0.175 nan 8.290 nan 0.000 0.574 56 R N -1.657 118.799 120.500 -0.073 0.000 2.771 56 R HA 0.733 5.363 4.340 0.483 0.000 0.274 56 R C -1.949 174.295 176.300 -0.094 0.000 0.987 56 R CA -0.752 55.285 56.100 -0.105 0.000 0.908 56 R CB 2.139 32.375 30.300 -0.106 0.000 1.213 56 R HN 0.348 nan 8.270 nan 0.000 0.468 57 V N 3.472 123.312 119.914 -0.123 0.000 2.378 57 V HA 0.444 4.853 4.120 0.483 0.000 0.288 57 V C -0.122 175.903 176.094 -0.114 0.000 1.016 57 V CA -0.606 61.636 62.300 -0.097 0.000 0.840 57 V CB 1.385 33.157 31.823 -0.085 0.000 0.994 57 V HN 0.716 nan 8.190 nan 0.000 0.431 58 M N 4.559 124.117 119.600 -0.070 0.000 2.528 58 M HA 0.530 5.299 4.480 0.483 0.000 0.321 58 M C -0.715 175.544 176.300 -0.068 0.000 1.153 58 M CA -0.703 54.558 55.300 -0.065 0.000 0.951 58 M CB 2.594 35.183 32.600 -0.018 0.000 1.705 58 M HN 0.440 nan 8.290 nan 0.000 0.451 59 L N 2.910 124.066 121.223 -0.112 0.000 2.360 59 L HA 0.449 5.079 4.340 0.483 0.000 0.276 59 L C -1.022 175.840 176.870 -0.014 0.000 1.121 59 L CA -0.198 54.539 54.840 -0.171 0.000 0.845 59 L CB 0.752 42.654 42.059 -0.263 0.000 1.143 59 L HN 0.491 nan 8.230 nan 0.000 0.452 60 V N 5.178 125.134 119.914 0.070 0.000 3.126 60 V HA 0.544 4.954 4.120 0.483 0.000 0.314 60 V C -0.872 175.371 176.094 0.249 0.000 1.138 60 V CA -0.813 61.586 62.300 0.164 0.000 1.034 60 V CB 2.777 34.671 31.823 0.118 0.000 1.075 60 V HN 0.780 nan 8.190 nan 0.000 0.442 61 K N 1.178 121.747 120.400 0.281 0.000 2.507 61 K HA 0.449 5.059 4.320 0.483 0.000 0.251 61 K C -1.336 175.428 176.600 0.273 0.000 0.943 61 K CA -0.637 55.739 56.287 0.149 0.000 0.794 61 K CB 1.140 33.585 32.500 -0.092 0.000 1.188 61 K HN 0.800 nan 8.250 nan 0.000 0.428 62 H N 4.554 123.710 119.070 0.142 0.000 3.015 62 H HA 0.060 4.907 4.556 0.485 0.000 0.268 62 H C 1.043 176.301 175.328 -0.117 0.000 1.113 62 H CA 0.244 56.279 56.048 -0.023 0.000 1.479 62 H CB 1.134 31.008 29.762 0.186 0.000 1.493 62 H HN 0.708 nan 8.280 nan 0.000 0.486 63 K N 4.681 124.857 120.400 -0.373 0.000 2.057 63 K HA -0.156 4.453 4.320 0.483 0.000 0.207 63 K C 1.084 177.503 176.600 -0.301 0.000 1.049 63 K CA 1.603 57.719 56.287 -0.286 0.000 0.931 63 K CB 0.119 32.495 32.500 -0.207 0.000 0.714 63 K HN 0.635 nan 8.250 nan 0.000 0.440 64 E N 1.692 121.611 120.200 -0.467 0.000 2.077 64 E HA -0.174 4.466 4.350 0.483 0.000 0.193 64 E C 2.169 178.660 176.600 -0.182 0.000 0.989 64 E CA 1.875 58.083 56.400 -0.319 0.000 0.800 64 E CB -0.521 28.963 29.700 -0.359 0.000 0.746 64 E HN 0.508 nan 8.360 nan 0.000 0.452 65 S N -0.002 115.604 115.700 -0.156 0.000 2.387 65 S HA 0.219 4.979 4.470 0.483 0.000 0.221 65 S C 1.723 176.335 174.600 0.020 0.000 1.041 65 S CA 1.395 59.630 58.200 0.059 0.000 0.959 65 S CB -0.119 63.290 63.200 0.348 0.000 0.843 65 S HN 0.573 nan 8.310 nan 0.000 0.488 66 G N 1.267 110.052 108.800 -0.024 0.000 2.141 66 G HA2 -0.162 4.087 3.960 0.483 0.000 0.231 66 G HA3 -0.162 4.087 3.960 0.483 0.000 0.231 66 G C -0.297 174.530 174.900 -0.122 0.000 0.984 66 G CA -0.003 45.053 45.100 -0.075 0.000 0.660 66 G HN 0.559 nan 8.290 nan 0.000 0.525 67 N N 0.567 119.215 118.700 -0.087 0.000 2.487 67 N HA 0.486 5.515 4.740 0.483 0.000 0.292 67 N C -0.088 175.175 175.510 -0.411 0.000 1.108 67 N CA -0.247 52.674 53.050 -0.216 0.000 0.956 67 N CB 0.588 38.923 38.487 -0.253 0.000 1.176 67 N HN 0.348 nan 8.380 nan 0.000 0.484 68 H N 0.918 119.827 119.070 -0.270 0.000 2.496 68 H HA 0.412 5.256 4.556 0.481 0.000 0.342 68 H C -0.580 174.518 175.328 -0.384 0.000 1.170 68 H CA 0.099 56.038 56.048 -0.182 0.000 1.274 68 H CB 1.151 30.883 29.762 -0.051 0.000 1.538 68 H HN 0.476 nan 8.280 nan 0.000 0.542 69 Y N -1.190 119.296 120.300 0.310 0.000 2.728 69 Y HA 0.450 5.285 4.550 0.475 0.000 0.330 69 Y C -0.522 175.474 175.900 0.160 0.000 1.234 69 Y CA -1.149 57.113 58.100 0.270 0.000 1.070 69 Y CB 1.211 39.843 38.460 0.286 0.000 1.300 69 Y HN 0.685 nan 8.280 nan 0.000 0.467 70 A N 1.800 124.836 122.820 0.361 0.000 2.267 70 A HA 0.637 5.247 4.320 0.483 0.000 0.315 70 A C -0.909 176.736 177.584 0.102 0.000 1.297 70 A CA -0.564 51.589 52.037 0.193 0.000 0.865 70 A CB 0.231 19.369 19.000 0.230 0.000 1.165 70 A HN 0.730 nan 8.150 nan 0.000 0.513 71 M N 3.500 123.116 119.600 0.027 0.000 2.113 71 M HA 0.323 5.093 4.480 0.483 0.000 0.352 71 M C -0.145 176.147 176.300 -0.013 0.000 1.170 71 M CA -0.338 54.948 55.300 -0.023 0.000 1.053 71 M CB 0.571 33.122 32.600 -0.082 0.000 1.601 71 M HN 0.649 nan 8.290 nan 0.000 0.459 72 K N 6.887 127.278 120.400 -0.014 0.000 2.253 72 K HA 0.478 5.088 4.320 0.483 0.000 0.277 72 K C -1.481 175.062 176.600 -0.095 0.000 1.053 72 K CA -0.378 55.890 56.287 -0.032 0.000 0.892 72 K CB 0.558 33.059 32.500 0.001 0.000 1.102 72 K HN 0.732 nan 8.250 nan 0.000 0.469 73 I N 5.219 125.709 120.570 -0.133 0.000 2.359 73 I HA 0.267 4.727 4.170 0.483 0.000 0.294 73 I C -0.714 175.233 176.117 -0.283 0.000 0.987 73 I CA -1.126 60.000 61.300 -0.291 0.000 1.225 73 I CB 1.229 39.113 38.000 -0.193 0.000 1.366 73 I HN 0.383 nan 8.210 nan 0.000 0.466 74 L N 5.460 126.432 121.223 -0.417 0.000 2.356 74 L HA 0.345 4.974 4.340 0.483 0.000 0.277 74 L C -0.213 176.436 176.870 -0.368 0.000 0.996 74 L CA -0.282 54.369 54.840 -0.316 0.000 0.822 74 L CB 1.610 43.475 42.059 -0.323 0.000 1.256 74 L HN 0.611 nan 8.230 nan 0.000 0.413 75 D N 3.700 123.964 120.400 -0.226 0.000 2.339 75 D HA 0.055 4.985 4.640 0.483 0.000 0.256 75 D C 0.955 177.134 176.300 -0.202 0.000 1.214 75 D CA -0.131 53.751 54.000 -0.196 0.000 0.877 75 D CB 1.294 42.034 40.800 -0.099 0.000 1.111 75 D HN 0.492 nan 8.370 nan 0.000 0.478 76 K N 2.940 123.175 120.400 -0.275 0.000 2.089 76 K HA -0.246 4.363 4.320 0.483 0.000 0.210 76 K C 1.896 178.486 176.600 -0.016 0.000 1.048 76 K CA 1.449 57.571 56.287 -0.275 0.000 0.926 76 K CB 0.020 32.355 32.500 -0.274 0.000 0.714 76 K HN 0.598 nan 8.250 nan 0.000 0.448 77 Q N 0.835 120.633 119.800 -0.003 0.000 2.079 77 Q HA -0.109 4.521 4.340 0.483 0.000 0.200 77 Q C 2.224 178.255 176.000 0.052 0.000 0.974 77 Q CA 0.888 56.717 55.803 0.043 0.000 0.840 77 Q CB -0.145 28.609 28.738 0.027 0.000 0.898 77 Q HN 0.235 nan 8.270 nan 0.000 0.430 78 K N 0.967 121.385 120.400 0.029 0.000 2.063 78 K HA -0.137 4.472 4.320 0.483 0.000 0.208 78 K C 2.048 178.710 176.600 0.104 0.000 1.048 78 K CA 1.103 57.422 56.287 0.054 0.000 0.928 78 K CB -0.026 32.493 32.500 0.032 0.000 0.713 78 K HN 0.066 nan 8.250 nan 0.000 0.442 79 V N 0.833 120.804 119.914 0.094 0.000 2.343 79 V HA -0.224 4.186 4.120 0.483 0.000 0.247 79 V C 2.417 178.615 176.094 0.173 0.000 1.051 79 V CA 1.434 63.819 62.300 0.142 0.000 1.036 79 V CB -0.240 31.638 31.823 0.091 0.000 0.654 79 V HN 0.095 nan 8.190 nan 0.000 0.451 80 V N -0.569 119.452 119.914 0.178 0.000 2.358 80 V HA -0.238 4.172 4.120 0.483 0.000 0.246 80 V C 2.445 178.587 176.094 0.080 0.000 1.047 80 V CA 1.872 64.247 62.300 0.125 0.000 1.035 80 V CB -0.616 31.277 31.823 0.117 0.000 0.658 80 V HN 0.495 nan 8.190 nan 0.000 0.452 81 K N -0.273 120.178 120.400 0.084 0.000 2.148 81 K HA -0.011 4.598 4.320 0.483 0.000 0.204 81 K C 1.647 178.299 176.600 0.088 0.000 1.050 81 K CA 1.094 57.423 56.287 0.071 0.000 0.942 81 K CB -0.094 32.446 32.500 0.066 0.000 0.724 81 K HN 0.411 nan 8.250 nan 0.000 0.446 82 L N 0.734 122.036 121.223 0.131 0.000 2.628 82 L HA 0.108 4.737 4.340 0.483 0.000 0.229 82 L C -0.215 176.744 176.870 0.148 0.000 1.137 82 L CA -0.014 54.934 54.840 0.180 0.000 0.909 82 L CB -0.111 42.139 42.059 0.317 0.000 1.137 82 L HN 0.068 nan 8.230 nan 0.000 0.470 83 K N 0.788 121.237 120.400 0.083 0.000 3.150 83 K HA -0.195 4.414 4.320 0.483 0.000 0.267 83 K C 0.038 176.628 176.600 -0.017 0.000 1.028 83 K CA 0.231 56.529 56.287 0.019 0.000 0.753 83 K CB -1.220 31.281 32.500 0.002 0.000 1.288 83 K HN 0.399 nan 8.250 nan 0.000 0.473 84 Q N -0.489 119.325 119.800 0.023 0.000 2.157 84 Q HA 0.220 4.850 4.340 0.483 0.000 0.229 84 Q C 1.549 177.564 176.000 0.025 0.000 0.827 84 Q CA -0.074 55.721 55.803 -0.013 0.000 1.055 84 Q CB 0.291 28.999 28.738 -0.050 0.000 1.157 84 Q HN 0.480 nan 8.270 nan 0.000 0.482 85 I N 0.655 121.232 120.570 0.012 0.000 2.091 85 I HA -0.341 4.118 4.170 0.483 0.000 0.239 85 I C 2.362 178.482 176.117 0.005 0.000 1.061 85 I CA 1.672 62.984 61.300 0.019 0.000 1.317 85 I CB -0.053 37.837 38.000 -0.183 0.000 1.031 85 I HN 0.200 nan 8.210 nan 0.000 0.401 86 E N 0.477 120.613 120.200 -0.106 0.000 2.077 86 E HA -0.240 4.400 4.350 0.483 0.000 0.193 86 E C 2.067 178.694 176.600 0.046 0.000 0.989 86 E CA 1.679 58.035 56.400 -0.073 0.000 0.800 86 E CB -0.184 29.435 29.700 -0.135 0.000 0.746 86 E HN 0.565 nan 8.360 nan 0.000 0.452 87 H N -1.546 117.560 119.070 0.060 0.000 2.423 87 H HA -0.040 4.807 4.556 0.485 0.000 0.297 87 H C 1.868 177.266 175.328 0.116 0.000 1.075 87 H CA 1.296 57.393 56.048 0.082 0.000 1.342 87 H CB 0.181 29.969 29.762 0.042 0.000 1.395 87 H HN 0.134 nan 8.280 nan 0.000 0.530 88 T N 0.891 115.592 114.554 0.245 0.000 2.737 88 T HA -0.093 4.546 4.350 0.483 0.000 0.265 88 T C 2.160 177.041 174.700 0.301 0.000 1.038 88 T CA 0.756 63.002 62.100 0.243 0.000 1.144 88 T CB -0.210 68.793 68.868 0.225 0.000 0.866 88 T HN 0.200 nan 8.240 nan 0.000 0.434 89 L N 1.266 122.665 121.223 0.293 0.000 2.012 89 L HA -0.177 4.452 4.340 0.483 0.000 0.210 89 L C 2.633 179.604 176.870 0.168 0.000 1.073 89 L CA 1.132 56.118 54.840 0.243 0.000 0.748 89 L CB -0.733 41.423 42.059 0.163 0.000 0.891 89 L HN 0.230 nan 8.230 nan 0.000 0.431 90 N N 0.205 119.025 118.700 0.201 0.000 2.069 90 N HA -0.245 4.785 4.740 0.483 0.000 0.191 90 N C 1.731 177.390 175.510 0.249 0.000 1.031 90 N CA 1.793 54.987 53.050 0.240 0.000 0.852 90 N CB -0.326 38.334 38.487 0.288 0.000 1.018 90 N HN 0.518 nan 8.380 nan 0.000 0.423 91 E N 1.063 121.410 120.200 0.244 0.000 2.058 91 E HA -0.228 4.411 4.350 0.483 0.000 0.194 91 E C 1.920 178.622 176.600 0.169 0.000 0.997 91 E CA 1.215 57.761 56.400 0.244 0.000 0.801 91 E CB -0.077 29.760 29.700 0.228 0.000 0.746 91 E HN 0.078 nan 8.360 nan 0.000 0.450 92 K N 1.286 121.754 120.400 0.114 0.000 2.057 92 K HA -0.183 4.427 4.320 0.483 0.000 0.206 92 K C 2.364 178.920 176.600 -0.072 0.000 1.050 92 K CA 1.526 57.785 56.287 -0.047 0.000 0.935 92 K CB -0.336 31.967 32.500 -0.327 0.000 0.715 92 K HN 0.143 nan 8.250 nan 0.000 0.439 93 R N 0.496 120.976 120.500 -0.034 0.000 2.091 93 R HA -0.073 4.556 4.340 0.483 0.000 0.238 93 R C 2.450 178.810 176.300 0.101 0.000 1.136 93 R CA 1.639 57.711 56.100 -0.046 0.000 0.959 93 R CB -0.184 30.060 30.300 -0.093 0.000 0.856 93 R HN 0.232 nan 8.270 nan 0.000 0.437 94 I N 0.329 121.043 120.570 0.240 0.000 2.233 94 I HA -0.263 4.196 4.170 0.483 0.000 0.243 94 I C 2.423 178.627 176.117 0.146 0.000 1.093 94 I CA 0.857 62.368 61.300 0.351 0.000 1.380 94 I CB -0.321 37.933 38.000 0.422 0.000 1.067 94 I HN 0.297 nan 8.210 nan 0.000 0.413 95 L N 1.005 122.227 121.223 -0.002 0.000 2.046 95 L HA -0.265 4.364 4.340 0.483 0.000 0.208 95 L C 2.798 179.622 176.870 -0.077 0.000 1.077 95 L CA 1.989 56.729 54.840 -0.167 0.000 0.747 95 L CB -0.418 41.529 42.059 -0.186 0.000 0.896 95 L HN 0.433 nan 8.230 nan 0.000 0.432 96 Q N -0.518 119.251 119.800 -0.050 0.000 2.234 96 Q HA -0.156 4.474 4.340 0.483 0.000 0.206 96 Q C 1.783 177.778 176.000 -0.009 0.000 0.980 96 Q CA 1.865 57.635 55.803 -0.054 0.000 0.869 96 Q CB -0.491 28.192 28.738 -0.091 0.000 0.912 96 Q HN 0.403 nan 8.270 nan 0.000 0.436 97 A N 1.076 123.921 122.820 0.042 0.000 2.095 97 A HA 0.275 4.885 4.320 0.483 0.000 0.212 97 A C 1.048 178.808 177.584 0.293 0.000 1.162 97 A CA 0.293 52.382 52.037 0.087 0.000 0.753 97 A CB -0.220 18.717 19.000 -0.104 0.000 0.840 97 A HN 0.342 nan 8.150 nan 0.000 0.468 98 V N -1.619 118.479 119.914 0.307 0.000 3.133 98 V HA 0.393 4.802 4.120 0.483 0.000 0.305 98 V C -0.059 176.217 176.094 0.302 0.000 1.084 98 V CA -0.650 61.889 62.300 0.397 0.000 1.089 98 V CB 1.066 33.087 31.823 0.330 0.000 1.073 98 V HN 0.409 nan 8.190 nan 0.000 0.477 99 N N 0.955 119.886 118.700 0.385 0.000 2.747 99 N HA 0.407 5.436 4.740 0.483 0.000 0.262 99 N C -2.201 173.397 175.510 0.146 0.000 1.261 99 N CA -0.298 52.878 53.050 0.209 0.000 0.809 99 N CB 1.218 39.803 38.487 0.164 0.000 1.450 99 N HN 0.723 nan 8.380 nan 0.000 0.560 100 F N 3.158 123.017 119.950 -0.151 0.000 2.631 100 F HA 0.552 5.347 4.527 0.446 0.000 0.308 100 F C -1.849 173.776 175.800 -0.293 0.000 1.097 100 F CA -1.705 56.100 58.000 -0.325 0.000 0.952 100 F CB 1.958 40.625 39.000 -0.554 0.000 1.307 100 F HN 0.211 nan 8.300 nan 0.000 0.450 101 P HA 0.008 nan 4.420 nan 0.000 0.234 101 P C -0.015 176.830 177.300 -0.759 0.000 1.167 101 P CA 1.221 63.697 63.100 -1.039 0.000 0.763 101 P CB -0.082 30.618 31.700 -1.667 0.000 0.835 102 F N -1.204 118.770 119.950 0.041 0.000 2.791 102 F HA 0.322 4.899 4.527 0.084 0.000 0.316 102 F C 0.594 176.511 175.800 0.196 0.000 1.134 102 F CA -0.665 57.418 58.000 0.138 0.000 1.222 102 F CB -0.058 39.059 39.000 0.195 0.000 1.034 102 F HN -0.263 nan 8.300 nan 0.000 0.516 103 L N 1.045 122.451 121.223 0.305 0.000 2.346 103 L HA 0.627 5.257 4.340 0.483 0.000 0.274 103 L C 0.068 177.043 176.870 0.175 0.000 1.007 103 L CA -1.515 53.498 54.840 0.287 0.000 0.818 103 L CB 2.054 44.280 42.059 0.278 0.000 1.284 103 L HN -0.174 nan 8.230 nan 0.000 0.424 104 V N -0.137 119.884 119.914 0.178 0.000 3.096 104 V HA 0.204 4.614 4.120 0.483 0.000 0.306 104 V C 0.088 176.216 176.094 0.058 0.000 1.088 104 V CA -0.707 61.666 62.300 0.122 0.000 1.129 104 V CB -0.000 31.907 31.823 0.141 0.000 1.014 104 V HN 0.688 nan 8.190 nan 0.000 0.486 105 K N 2.384 122.811 120.400 0.044 0.000 2.183 105 K HA 0.562 5.172 4.320 0.483 0.000 0.274 105 K C -0.926 175.656 176.600 -0.030 0.000 1.009 105 K CA -0.732 55.554 56.287 -0.001 0.000 0.888 105 K CB 1.686 34.184 32.500 -0.003 0.000 1.078 105 K HN 0.602 nan 8.250 nan 0.000 0.459 106 L N 4.132 125.308 121.223 -0.078 0.000 2.255 106 L HA 0.123 4.752 4.340 0.483 0.000 0.289 106 L C 0.917 177.643 176.870 -0.241 0.000 1.046 106 L CA 0.393 55.162 54.840 -0.118 0.000 0.816 106 L CB 0.563 42.562 42.059 -0.101 0.000 1.197 106 L HN 0.603 nan 8.230 nan 0.000 0.427 107 E N 4.325 124.281 120.200 -0.406 0.000 2.033 107 E HA 0.070 4.710 4.350 0.483 0.000 0.189 107 E C -0.353 175.580 176.600 -1.113 0.000 0.979 107 E CA 1.293 57.155 56.400 -0.898 0.000 0.802 107 E CB 0.034 28.899 29.700 -1.392 0.000 0.763 107 E HN 0.527 nan 8.360 nan 0.000 0.449 108 F N -0.708 119.178 119.950 -0.106 0.000 2.629 108 F HA 0.453 5.273 4.527 0.488 0.000 0.316 108 F C -0.271 175.546 175.800 0.028 0.000 1.081 108 F CA -1.215 56.797 58.000 0.020 0.000 0.954 108 F CB 1.734 40.838 39.000 0.172 0.000 1.337 108 F HN -0.286 nan 8.300 nan 0.000 0.474 109 S N 0.907 116.800 115.700 0.322 0.000 2.543 109 S HA 0.886 5.645 4.470 0.483 0.000 0.271 109 S C -1.400 173.433 174.600 0.389 0.000 1.148 109 S CA -0.800 57.509 58.200 0.182 0.000 0.914 109 S CB 1.864 65.036 63.200 -0.046 0.000 1.096 109 S HN 1.059 nan 8.310 nan 0.000 0.471 110 F N -0.864 119.343 119.950 0.427 0.000 2.770 110 F HA 0.843 5.660 4.527 0.483 0.000 0.313 110 F C -1.416 174.672 175.800 0.479 0.000 1.154 110 F CA -1.216 57.008 58.000 0.373 0.000 0.923 110 F CB 0.783 39.905 39.000 0.204 0.000 1.301 110 F HN 0.798 nan 8.300 nan 0.000 0.449 111 K N -0.241 120.506 120.400 0.577 0.000 2.409 111 K HA 0.867 5.476 4.320 0.483 0.000 0.252 111 K C -1.918 174.927 176.600 0.409 0.000 1.036 111 K CA -0.859 55.645 56.287 0.362 0.000 0.871 111 K CB 2.545 35.092 32.500 0.078 0.000 1.374 111 K HN 0.783 nan 8.250 nan 0.000 0.459 112 D N -1.458 119.122 120.400 0.300 0.000 2.798 112 D HA 0.123 5.053 4.640 0.483 0.000 0.308 112 D C -0.121 176.251 176.300 0.120 0.000 1.187 112 D CA -0.833 53.309 54.000 0.236 0.000 1.033 112 D CB 0.211 41.192 40.800 0.301 0.000 1.445 112 D HN 0.633 nan 8.370 nan 0.000 0.550 113 N N -1.232 117.527 118.700 0.100 0.000 2.192 113 N HA -0.129 4.901 4.740 0.483 0.000 0.188 113 N C 0.737 176.268 175.510 0.035 0.000 1.013 113 N CA 1.506 54.594 53.050 0.063 0.000 0.863 113 N CB 0.057 38.578 38.487 0.057 0.000 0.990 113 N HN 0.303 nan 8.380 nan 0.000 0.430 114 S N -1.112 114.605 115.700 0.027 0.000 2.549 114 S HA 0.214 4.973 4.470 0.483 0.000 0.225 114 S C -0.142 174.382 174.600 -0.126 0.000 1.039 114 S CA -0.409 57.775 58.200 -0.026 0.000 0.942 114 S CB 0.558 63.757 63.200 -0.003 0.000 0.881 114 S HN 0.247 nan 8.310 nan 0.000 0.503 115 N N 0.626 119.228 118.700 -0.163 0.000 2.774 115 N HA 0.506 5.535 4.740 0.483 0.000 0.264 115 N C -1.671 173.466 175.510 -0.623 0.000 1.415 115 N CA -0.572 52.207 53.050 -0.452 0.000 0.815 115 N CB 1.151 39.254 38.487 -0.640 0.000 1.514 115 N HN 0.008 nan 8.380 nan 0.000 0.523 116 L N 1.241 121.916 121.223 -0.913 0.000 2.313 116 L HA 0.525 5.155 4.340 0.483 0.000 0.283 116 L C -1.249 175.073 176.870 -0.912 0.000 1.013 116 L CA -0.724 53.506 54.840 -1.017 0.000 0.816 116 L CB 0.608 41.857 42.059 -1.351 0.000 1.236 116 L HN 0.436 nan 8.230 nan 0.000 0.419 117 Y N 2.667 122.697 120.300 -0.451 0.000 2.446 117 Y HA 0.669 5.507 4.550 0.480 0.000 0.345 117 Y C -0.083 175.675 175.900 -0.236 0.000 0.984 117 Y CA -1.000 56.814 58.100 -0.476 0.000 1.058 117 Y CB 2.070 39.891 38.460 -1.066 0.000 1.220 117 Y HN 0.400 nan 8.280 nan 0.000 0.455 118 M N 3.403 122.997 119.600 -0.011 0.000 2.151 118 M HA 0.458 5.228 4.480 0.483 0.000 0.290 118 M C -1.540 174.752 176.300 -0.013 0.000 0.965 118 M CA -0.764 54.552 55.300 0.026 0.000 0.930 118 M CB 1.964 34.608 32.600 0.074 0.000 1.560 118 M HN 0.307 nan 8.290 nan 0.000 0.438 119 V N 5.115 125.031 119.914 0.003 0.000 2.333 119 V HA 0.487 4.896 4.120 0.483 0.000 0.274 119 V C -0.050 176.025 176.094 -0.031 0.000 1.028 119 V CA -0.196 62.114 62.300 0.017 0.000 0.851 119 V CB 0.932 32.859 31.823 0.173 0.000 1.000 119 V HN 0.882 nan 8.190 nan 0.000 0.456 120 M N 2.329 121.954 119.600 0.043 0.000 2.777 120 M HA 0.537 5.307 4.480 0.483 0.000 0.307 120 M C 0.075 176.516 176.300 0.236 0.000 1.228 120 M CA -0.639 54.700 55.300 0.066 0.000 0.871 120 M CB 1.369 34.023 32.600 0.091 0.000 1.721 120 M HN 0.494 nan 8.290 nan 0.000 0.487 121 E N 0.827 121.169 120.200 0.235 0.000 2.442 121 E HA -0.062 4.577 4.350 0.483 0.000 0.262 121 E C -1.616 175.195 176.600 0.352 0.000 1.004 121 E CA 0.040 56.653 56.400 0.354 0.000 0.928 121 E CB 0.607 30.429 29.700 0.203 0.000 0.937 121 E HN 0.532 nan 8.360 nan 0.000 0.446 122 Y N 4.580 125.016 120.300 0.227 0.000 2.404 122 Y HA 0.224 5.074 4.550 0.499 0.000 0.344 122 Y C -0.816 175.173 175.900 0.147 0.000 0.995 122 Y CA -0.753 57.450 58.100 0.172 0.000 1.201 122 Y CB 0.627 39.184 38.460 0.163 0.000 1.151 122 Y HN 0.172 nan 8.280 nan 0.000 0.517 123 V N 8.665 128.473 119.914 -0.177 0.000 2.258 123 V HA 0.247 4.657 4.120 0.483 0.000 0.258 123 V C 1.208 177.108 176.094 -0.323 0.000 1.121 123 V CA 0.288 62.469 62.300 -0.199 0.000 0.942 123 V CB -0.357 31.480 31.823 0.023 0.000 1.170 123 V HN 1.046 nan 8.190 nan 0.000 0.487 124 A N 3.938 126.332 122.820 -0.710 0.000 1.978 124 A HA -0.094 4.515 4.320 0.483 0.000 0.220 124 A C 2.336 179.777 177.584 -0.238 0.000 1.170 124 A CA 1.874 53.587 52.037 -0.540 0.000 0.636 124 A CB -0.660 17.890 19.000 -0.750 0.000 0.810 124 A HN 0.875 nan 8.150 nan 0.000 0.448 125 G N -1.012 107.665 108.800 -0.205 0.000 2.517 125 G HA2 0.274 4.524 3.960 0.483 0.000 0.222 125 G HA3 0.274 4.524 3.960 0.483 0.000 0.222 125 G C 1.169 176.039 174.900 -0.049 0.000 1.109 125 G CA 1.031 46.088 45.100 -0.071 0.000 0.746 125 G HN 1.844 nan 8.290 nan 0.000 0.576 126 G N -1.062 107.508 108.800 -0.384 0.000 2.631 126 G HA2 -0.077 4.173 3.960 0.483 0.000 0.504 126 G HA3 -0.077 4.173 3.960 0.483 0.000 0.504 126 G C -0.578 174.263 174.900 -0.099 0.000 1.306 126 G CA -0.298 44.421 45.100 -0.635 0.000 0.897 126 G HN 0.481 nan 8.290 nan 0.000 0.520 127 E N -0.351 119.842 120.200 -0.011 0.000 2.313 127 E HA 0.410 5.050 4.350 0.483 0.000 0.272 127 E C 1.647 178.372 176.600 0.208 0.000 1.038 127 E CA -0.332 56.157 56.400 0.148 0.000 0.863 127 E CB 1.301 31.128 29.700 0.212 0.000 1.060 127 E HN 0.567 nan 8.360 nan 0.000 0.402 128 M N 2.921 122.625 119.600 0.173 0.000 2.202 128 M HA -0.170 4.600 4.480 0.483 0.000 0.262 128 M C 1.585 177.995 176.300 0.182 0.000 1.063 128 M CA 1.465 56.862 55.300 0.162 0.000 1.097 128 M CB -0.066 32.545 32.600 0.018 0.000 1.382 128 M HN 0.704 nan 8.290 nan 0.000 0.413 129 F N 1.174 121.143 119.950 0.032 0.000 2.043 129 F HA -0.337 4.475 4.527 0.476 0.000 0.297 129 F C 2.664 178.443 175.800 -0.035 0.000 1.121 129 F CA 2.624 60.623 58.000 -0.003 0.000 1.199 129 F CB -0.773 38.235 39.000 0.013 0.000 0.968 129 F HN 0.397 nan 8.300 nan 0.000 0.478 130 S N -0.603 115.114 115.700 0.029 0.000 2.370 130 S HA -0.281 4.479 4.470 0.483 0.000 0.226 130 S C 2.034 176.452 174.600 -0.304 0.000 1.033 130 S CA 1.617 59.715 58.200 -0.171 0.000 1.011 130 S CB -1.154 61.948 63.200 -0.162 0.000 0.852 130 S HN 0.588 nan 8.310 nan 0.000 0.457 131 H N 0.960 119.990 119.070 -0.067 0.000 2.333 131 H HA 0.118 4.964 4.556 0.482 0.000 0.302 131 H C 2.314 177.608 175.328 -0.056 0.000 1.075 131 H CA 1.448 57.454 56.048 -0.069 0.000 1.348 131 H CB -0.702 28.986 29.762 -0.122 0.000 1.393 131 H HN 0.387 nan 8.280 nan 0.000 0.509 132 L N 1.296 122.521 121.223 0.002 0.000 1.970 132 L HA -0.165 4.464 4.340 0.483 0.000 0.212 132 L C 2.485 179.134 176.870 -0.369 0.000 1.071 132 L CA 1.582 56.185 54.840 -0.396 0.000 0.751 132 L CB -0.294 41.429 42.059 -0.561 0.000 0.889 132 L HN -0.036 nan 8.230 nan 0.000 0.432 133 R N -0.148 120.078 120.500 -0.457 0.000 2.127 133 R HA -0.177 4.453 4.340 0.483 0.000 0.238 133 R C 2.355 178.517 176.300 -0.230 0.000 1.134 133 R CA 1.502 57.351 56.100 -0.419 0.000 0.975 133 R CB -0.911 29.033 30.300 -0.595 0.000 0.865 133 R HN 0.548 nan 8.270 nan 0.000 0.447 134 R N 0.961 121.360 120.500 -0.168 0.000 2.075 134 R HA -0.104 4.526 4.340 0.483 0.000 0.230 134 R C 2.213 178.498 176.300 -0.025 0.000 1.140 134 R CA 1.714 57.772 56.100 -0.070 0.000 0.928 134 R CB -0.444 29.827 30.300 -0.048 0.000 0.834 134 R HN 0.144 nan 8.270 nan 0.000 0.429 135 I N -0.072 120.507 120.570 0.014 0.000 2.493 135 I HA -0.057 4.402 4.170 0.483 0.000 0.254 135 I C 1.880 177.993 176.117 -0.007 0.000 1.160 135 I CA 1.302 62.635 61.300 0.055 0.000 1.445 135 I CB -0.099 38.012 38.000 0.186 0.000 1.086 135 I HN 0.745 nan 8.210 nan 0.000 0.433 136 G N 1.375 110.123 108.800 -0.087 0.000 2.383 136 G HA2 -0.304 3.946 3.960 0.483 0.000 0.229 136 G HA3 -0.304 3.946 3.960 0.483 0.000 0.229 136 G C 0.583 175.384 174.900 -0.166 0.000 1.089 136 G CA 0.299 45.332 45.100 -0.111 0.000 0.640 136 G HN 0.568 nan 8.290 nan 0.000 0.510 137 R N -1.297 119.111 120.500 -0.154 0.000 2.687 137 R HA 0.621 5.250 4.340 0.483 0.000 0.265 137 R C -1.776 174.532 176.300 0.014 0.000 1.048 137 R CA -0.983 54.994 56.100 -0.204 0.000 0.884 137 R CB 0.262 30.482 30.300 -0.133 0.000 1.258 137 R HN 0.240 nan 8.270 nan 0.000 0.469 138 F N 1.167 121.048 119.950 -0.115 0.000 2.450 138 F HA 0.449 5.264 4.527 0.479 0.000 0.332 138 F C 0.742 176.496 175.800 -0.078 0.000 1.093 138 F CA -1.227 56.677 58.000 -0.159 0.000 1.003 138 F CB 2.085 40.867 39.000 -0.364 0.000 1.151 138 F HN 0.675 nan 8.300 nan 0.000 0.474 139 S N 1.475 117.287 115.700 0.186 0.000 2.564 139 S HA 0.114 4.873 4.470 0.483 0.000 0.278 139 S C 0.989 175.654 174.600 0.109 0.000 1.333 139 S CA -0.558 57.701 58.200 0.099 0.000 1.048 139 S CB 0.807 64.045 63.200 0.062 0.000 0.900 139 S HN 0.677 nan 8.310 nan 0.000 0.505 140 E N 2.098 122.354 120.200 0.093 0.000 2.113 140 E HA -0.199 4.440 4.350 0.483 0.000 0.210 140 E C -0.736 175.910 176.600 0.077 0.000 1.040 140 E CA 1.995 58.494 56.400 0.164 0.000 0.847 140 E CB -1.591 28.217 29.700 0.180 0.000 0.755 140 E HN 0.646 nan 8.360 nan 0.000 0.459 141 P HA -0.150 nan 4.420 nan 0.000 0.217 141 P C 1.297 178.526 177.300 -0.118 0.000 1.151 141 P CA 1.440 64.439 63.100 -0.168 0.000 0.828 141 P CB -0.234 31.365 31.700 -0.169 0.000 0.788 142 H N -0.332 118.626 119.070 -0.187 0.000 2.423 142 H HA -0.003 4.837 4.556 0.474 0.000 0.297 142 H C 1.776 176.934 175.328 -0.283 0.000 1.075 142 H CA 1.070 56.939 56.048 -0.297 0.000 1.342 142 H CB 0.026 29.617 29.762 -0.284 0.000 1.395 142 H HN 0.007 nan 8.280 nan 0.000 0.530 143 A N 1.361 124.231 122.820 0.083 0.000 1.897 143 A HA -0.130 4.480 4.320 0.483 0.000 0.215 143 A C 2.374 180.091 177.584 0.222 0.000 1.181 143 A CA 1.127 53.288 52.037 0.207 0.000 0.620 143 A CB -0.567 18.603 19.000 0.283 0.000 0.821 143 A HN 0.535 nan 8.150 nan 0.000 0.443 144 R N -1.431 119.122 120.500 0.088 0.000 2.159 144 R HA -0.179 4.450 4.340 0.483 0.000 0.237 144 R C 1.819 178.094 176.300 -0.042 0.000 1.131 144 R CA 1.871 57.839 56.100 -0.221 0.000 0.982 144 R CB -0.521 29.083 30.300 -1.160 0.000 0.868 144 R HN 0.441 nan 8.270 nan 0.000 0.453 145 F N 0.779 120.571 119.950 -0.264 0.000 2.075 145 F HA -0.175 4.667 4.527 0.526 0.000 0.297 145 F C 1.326 177.001 175.800 -0.208 0.000 1.113 145 F CA 1.313 59.113 58.000 -0.333 0.000 1.218 145 F CB -0.541 38.133 39.000 -0.544 0.000 0.984 145 F HN -0.051 nan 8.300 nan 0.000 0.472 146 Y N 0.557 120.779 120.300 -0.130 0.000 2.163 146 Y HA -0.010 4.820 4.550 0.467 0.000 0.288 146 Y C 2.736 178.569 175.900 -0.112 0.000 1.136 146 Y CA 0.734 58.693 58.100 -0.235 0.000 1.147 146 Y CB -1.736 36.706 38.460 -0.029 0.000 0.987 146 Y HN 0.149 nan 8.280 nan 0.000 0.509 147 A N 0.590 123.566 122.820 0.259 0.000 1.884 147 A HA -0.265 4.344 4.320 0.483 0.000 0.219 147 A C 2.552 180.351 177.584 0.359 0.000 1.197 147 A CA 2.724 54.979 52.037 0.363 0.000 0.637 147 A CB -1.441 17.907 19.000 0.579 0.000 0.827 147 A HN 0.433 nan 8.150 nan 0.000 0.450 148 A N -1.073 121.956 122.820 0.347 0.000 1.948 148 A HA -0.283 4.326 4.320 0.483 0.000 0.220 148 A C 2.118 179.795 177.584 0.155 0.000 1.177 148 A CA 1.964 54.163 52.037 0.271 0.000 0.636 148 A CB -0.619 18.341 19.000 -0.067 0.000 0.815 148 A HN 0.715 nan 8.150 nan 0.000 0.449 149 Q N -1.020 118.685 119.800 -0.159 0.000 2.172 149 Q HA -0.034 4.595 4.340 0.483 0.000 0.200 149 Q C 1.889 177.719 176.000 -0.283 0.000 0.964 149 Q CA 0.924 56.425 55.803 -0.503 0.000 0.855 149 Q CB -0.135 28.034 28.738 -0.949 0.000 0.918 149 Q HN 0.604 nan 8.270 nan 0.000 0.444 150 I N -0.020 120.449 120.570 -0.169 0.000 2.353 150 I HA -0.177 4.282 4.170 0.483 0.000 0.248 150 I C 2.241 178.216 176.117 -0.236 0.000 1.119 150 I CA 0.849 61.972 61.300 -0.295 0.000 1.417 150 I CB -0.916 36.896 38.000 -0.314 0.000 1.078 150 I HN 0.052 nan 8.210 nan 0.000 0.421 151 V N 1.425 121.392 119.914 0.087 0.000 2.252 151 V HA -0.289 4.120 4.120 0.483 0.000 0.249 151 V C 2.625 178.866 176.094 0.245 0.000 1.056 151 V CA 1.794 64.256 62.300 0.270 0.000 1.022 151 V CB -0.538 31.432 31.823 0.245 0.000 0.641 151 V HN 0.328 nan 8.190 nan 0.000 0.445 152 L N -0.452 120.939 121.223 0.280 0.000 2.131 152 L HA -0.165 4.465 4.340 0.483 0.000 0.210 152 L C 2.513 179.590 176.870 0.345 0.000 1.092 152 L CA 1.874 56.959 54.840 0.407 0.000 0.759 152 L CB -1.097 41.389 42.059 0.712 0.000 0.903 152 L HN 0.393 nan 8.230 nan 0.000 0.435 153 T N -0.513 114.200 114.554 0.264 0.000 2.857 153 T HA -0.086 4.554 4.350 0.483 0.000 0.266 153 T C 1.667 176.393 174.700 0.044 0.000 1.048 153 T CA 0.999 63.168 62.100 0.114 0.000 1.139 153 T CB -0.185 68.764 68.868 0.134 0.000 0.874 153 T HN 0.062 nan 8.240 nan 0.000 0.455 154 F N 1.636 121.462 119.950 -0.207 0.000 2.163 154 F HA 0.127 4.958 4.527 0.506 0.000 0.297 154 F C 2.483 178.003 175.800 -0.467 0.000 1.094 154 F CA 0.065 57.707 58.000 -0.597 0.000 1.290 154 F CB -0.900 37.494 39.000 -1.009 0.000 1.017 154 F HN 0.238 nan 8.300 nan 0.000 0.483 155 E N -0.673 119.609 120.200 0.136 0.000 2.160 155 E HA -0.298 4.341 4.350 0.483 0.000 0.195 155 E C 2.192 178.824 176.600 0.054 0.000 0.991 155 E CA 1.374 57.866 56.400 0.154 0.000 0.810 155 E CB -0.368 29.440 29.700 0.180 0.000 0.742 155 E HN 0.479 nan 8.360 nan 0.000 0.466 156 Y N 0.919 121.115 120.300 -0.174 0.000 2.176 156 Y HA -0.087 4.756 4.550 0.488 0.000 0.291 156 Y C 1.976 177.726 175.900 -0.249 0.000 1.122 156 Y CA 1.326 59.238 58.100 -0.314 0.000 1.128 156 Y CB -0.522 37.363 38.460 -0.958 0.000 1.005 156 Y HN -0.043 nan 8.280 nan 0.000 0.509 157 L N -0.317 120.627 121.223 -0.465 0.000 1.989 157 L HA -0.287 4.343 4.340 0.483 0.000 0.211 157 L C 2.608 179.320 176.870 -0.264 0.000 1.071 157 L CA 1.739 56.308 54.840 -0.452 0.000 0.749 157 L CB -0.963 41.028 42.059 -0.113 0.000 0.890 157 L HN 0.309 nan 8.230 nan 0.000 0.431 158 H N -0.462 118.477 119.070 -0.218 0.000 2.422 158 H HA -0.142 4.709 4.556 0.491 0.000 0.298 158 H C 2.597 177.813 175.328 -0.186 0.000 1.098 158 H CA 1.444 57.388 56.048 -0.175 0.000 1.315 158 H CB -0.664 29.059 29.762 -0.065 0.000 1.382 158 H HN 0.411 nan 8.280 nan 0.000 0.523 159 S N 0.220 115.872 115.700 -0.081 0.000 2.442 159 S HA -0.095 4.665 4.470 0.483 0.000 0.236 159 S C 1.571 176.026 174.600 -0.242 0.000 1.007 159 S CA 0.711 58.835 58.200 -0.127 0.000 0.965 159 S CB -0.266 62.878 63.200 -0.094 0.000 0.773 159 S HN 0.118 nan 8.310 nan 0.000 0.504 160 L N 2.422 123.398 121.223 -0.412 0.000 2.728 160 L HA 0.304 4.934 4.340 0.483 0.000 0.235 160 L C 0.133 176.724 176.870 -0.464 0.000 1.197 160 L CA 0.227 54.714 54.840 -0.588 0.000 0.992 160 L CB -1.018 40.393 42.059 -1.081 0.000 1.263 160 L HN 0.319 nan 8.230 nan 0.000 0.484 161 D N -1.851 118.380 120.400 -0.282 0.000 2.983 161 D HA -0.232 4.697 4.640 0.483 0.000 0.225 161 D C 0.211 176.383 176.300 -0.213 0.000 1.174 161 D CA 0.393 54.264 54.000 -0.215 0.000 0.831 161 D CB -0.960 39.730 40.800 -0.184 0.000 1.104 161 D HN 0.139 nan 8.370 nan 0.000 0.421 162 L N 0.498 121.589 121.223 -0.220 0.000 2.360 162 L HA 0.520 5.150 4.340 0.483 0.000 0.271 162 L C 0.699 177.533 176.870 -0.060 0.000 1.057 162 L CA -0.604 54.156 54.840 -0.133 0.000 0.803 162 L CB 1.326 43.303 42.059 -0.138 0.000 1.207 162 L HN 0.012 nan 8.230 nan 0.000 0.445 163 I N 1.521 122.069 120.570 -0.037 0.000 2.474 163 I HA 0.146 4.606 4.170 0.483 0.000 0.294 163 I C -0.099 176.045 176.117 0.045 0.000 1.005 163 I CA -0.640 60.632 61.300 -0.047 0.000 1.113 163 I CB 1.916 39.862 38.000 -0.089 0.000 1.289 163 I HN 0.585 nan 8.210 nan 0.000 0.436 164 Y N 5.718 125.945 120.300 -0.122 0.000 2.301 164 Y HA 0.102 4.959 4.550 0.511 0.000 0.295 164 Y C 1.442 177.296 175.900 -0.077 0.000 1.119 164 Y CA 0.819 58.830 58.100 -0.149 0.000 1.162 164 Y CB 0.231 38.608 38.460 -0.139 0.000 1.046 164 Y HN 0.522 nan 8.280 nan 0.000 0.538 165 R N 0.481 120.931 120.500 -0.083 0.000 3.932 165 R HA -0.252 4.378 4.340 0.483 0.000 0.318 165 R C -1.005 175.194 176.300 -0.169 0.000 1.219 165 R CA 1.215 57.278 56.100 -0.062 0.000 0.889 165 R CB -2.012 28.294 30.300 0.010 0.000 1.309 165 R HN 0.362 nan 8.270 nan 0.000 0.537 166 D N 0.035 120.171 120.400 -0.440 0.000 2.752 166 D HA 0.194 5.124 4.640 0.483 0.000 0.242 166 D C -1.571 174.672 176.300 -0.094 0.000 1.295 166 D CA -0.412 53.375 54.000 -0.355 0.000 0.846 166 D CB 0.570 41.011 40.800 -0.599 0.000 1.454 166 D HN 0.049 nan 8.370 nan 0.000 0.535 167 L N 3.112 124.461 121.223 0.210 0.000 2.265 167 L HA 0.607 5.237 4.340 0.483 0.000 0.289 167 L C -0.651 176.035 176.870 -0.308 0.000 1.033 167 L CA 0.136 55.120 54.840 0.240 0.000 0.814 167 L CB 0.298 42.597 42.059 0.401 0.000 1.203 167 L HN 0.281 nan 8.230 nan 0.000 0.423 168 K N 3.027 123.233 120.400 -0.323 0.000 2.625 168 K HA 0.466 5.075 4.320 0.483 0.000 0.284 168 K C -2.898 173.601 176.600 -0.169 0.000 0.984 168 K CA -1.510 54.433 56.287 -0.574 0.000 0.865 168 K CB 1.011 33.211 32.500 -0.500 0.000 1.468 168 K HN 0.012 nan 8.250 nan 0.000 0.407 169 P HA -0.101 nan 4.420 nan 0.000 0.222 169 P C 0.312 177.681 177.300 0.116 0.000 1.147 169 P CA 1.152 64.306 63.100 0.091 0.000 0.790 169 P CB 0.198 32.035 31.700 0.228 0.000 0.780 170 E N -0.940 119.277 120.200 0.028 0.000 2.274 170 E HA -0.083 4.557 4.350 0.483 0.000 0.194 170 E C 1.244 177.856 176.600 0.020 0.000 0.996 170 E CA 0.755 57.134 56.400 -0.035 0.000 0.840 170 E CB -0.603 28.977 29.700 -0.198 0.000 0.772 170 E HN 0.193 nan 8.360 nan 0.000 0.491 171 N N -0.303 118.408 118.700 0.018 0.000 2.280 171 N HA 0.116 5.145 4.740 0.483 0.000 0.192 171 N C -0.693 174.873 175.510 0.093 0.000 1.109 171 N CA 0.205 53.295 53.050 0.066 0.000 0.855 171 N CB 0.511 39.049 38.487 0.085 0.000 0.974 171 N HN 0.097 nan 8.380 nan 0.000 0.482 172 L N 1.262 122.525 121.223 0.067 0.000 2.298 172 L HA 0.489 5.119 4.340 0.483 0.000 0.284 172 L C -0.535 176.374 176.870 0.065 0.000 1.013 172 L CA -0.617 54.249 54.840 0.043 0.000 0.824 172 L CB 1.463 43.509 42.059 -0.022 0.000 1.221 172 L HN -0.247 nan 8.230 nan 0.000 0.418 173 L N 3.920 125.193 121.223 0.084 0.000 2.331 173 L HA 0.529 5.158 4.340 0.483 0.000 0.275 173 L C -0.280 176.626 176.870 0.060 0.000 1.022 173 L CA -0.779 54.121 54.840 0.099 0.000 0.812 173 L CB 1.971 44.123 42.059 0.154 0.000 1.257 173 L HN 0.363 nan 8.230 nan 0.000 0.435 174 I N 1.824 122.425 120.570 0.052 0.000 2.325 174 I HA 0.159 4.619 4.170 0.483 0.000 0.291 174 I C 0.008 176.149 176.117 0.040 0.000 1.019 174 I CA -0.569 60.761 61.300 0.051 0.000 1.302 174 I CB 0.752 38.785 38.000 0.055 0.000 1.401 174 I HN 0.622 nan 8.210 nan 0.000 0.485 175 D N 5.334 125.783 120.400 0.080 0.000 2.433 175 D HA 0.066 4.995 4.640 0.483 0.000 0.255 175 D C 0.534 176.834 176.300 -0.001 0.000 1.226 175 D CA -0.343 53.678 54.000 0.035 0.000 1.015 175 D CB 0.578 41.418 40.800 0.068 0.000 1.091 175 D HN 0.461 nan 8.370 nan 0.000 0.527 176 Q N -1.279 118.481 119.800 -0.066 0.000 2.541 176 Q HA -0.169 4.461 4.340 0.483 0.000 0.215 176 Q C 0.944 176.938 176.000 -0.009 0.000 0.977 176 Q CA 0.726 56.473 55.803 -0.093 0.000 0.934 176 Q CB -0.088 28.572 28.738 -0.130 0.000 0.988 176 Q HN 0.640 nan 8.270 nan 0.000 0.521 177 Q N -1.001 118.849 119.800 0.083 0.000 2.139 177 Q HA 0.170 4.799 4.340 0.483 0.000 0.219 177 Q C 0.495 176.668 176.000 0.289 0.000 0.805 177 Q CA 0.401 56.306 55.803 0.169 0.000 1.024 177 Q CB 0.824 29.664 28.738 0.170 0.000 1.163 177 Q HN 0.336 nan 8.270 nan 0.000 0.485 178 G N 0.568 109.496 108.800 0.213 0.000 2.176 178 G HA2 -0.303 3.947 3.960 0.483 0.000 0.253 178 G HA3 -0.303 3.947 3.960 0.483 0.000 0.253 178 G C -0.453 174.625 174.900 0.297 0.000 0.979 178 G CA 0.357 45.595 45.100 0.229 0.000 0.641 178 G HN 0.353 nan 8.290 nan 0.000 0.530 179 Y N 0.034 120.478 120.300 0.239 0.000 2.374 179 Y HA 0.662 5.447 4.550 0.393 0.000 0.322 179 Y C 1.279 177.241 175.900 0.103 0.000 1.275 179 Y CA -1.178 57.029 58.100 0.178 0.000 1.307 179 Y CB 0.668 39.235 38.460 0.178 0.000 1.282 179 Y HN 0.024 nan 8.280 nan 0.000 0.509 180 I N 2.534 123.215 120.570 0.185 0.000 2.428 180 I HA 0.133 4.592 4.170 0.483 0.000 0.289 180 I C -0.521 175.721 176.117 0.208 0.000 1.019 180 I CA -0.509 60.841 61.300 0.085 0.000 1.351 180 I CB 0.982 38.927 38.000 -0.091 0.000 1.412 180 I HN 0.449 nan 8.210 nan 0.000 0.513 181 Q N 5.784 125.674 119.800 0.150 0.000 2.339 181 Q HA 0.365 4.994 4.340 0.483 0.000 0.268 181 Q C -0.862 175.235 176.000 0.161 0.000 1.027 181 Q CA -0.641 55.267 55.803 0.175 0.000 0.759 181 Q CB 2.664 31.486 28.738 0.141 0.000 1.244 181 Q HN 0.336 nan 8.270 nan 0.000 0.464 182 V N 2.647 122.682 119.914 0.201 0.000 2.385 182 V HA 0.302 4.711 4.120 0.483 0.000 0.269 182 V C 0.746 177.035 176.094 0.325 0.000 1.043 182 V CA 0.008 62.417 62.300 0.183 0.000 0.906 182 V CB 1.243 33.111 31.823 0.076 0.000 0.995 182 V HN 0.701 nan 8.190 nan 0.000 0.467 183 T N 2.385 117.108 114.554 0.282 0.000 2.864 183 T HA 0.337 4.976 4.350 0.483 0.000 0.276 183 T C -0.194 174.733 174.700 0.378 0.000 1.006 183 T CA -0.223 62.082 62.100 0.342 0.000 0.970 183 T CB 0.766 69.775 68.868 0.235 0.000 1.420 183 T HN 0.872 nan 8.240 nan 0.000 0.601 184 D N -0.020 120.555 120.400 0.292 0.000 3.617 184 D HA -0.166 4.763 4.640 0.483 0.000 0.226 184 D C -0.541 175.823 176.300 0.107 0.000 1.125 184 D CA 0.515 54.606 54.000 0.151 0.000 1.083 184 D CB -1.089 39.702 40.800 -0.015 0.000 0.833 184 D HN 0.429 nan 8.370 nan 0.000 0.399 185 F N 0.481 120.478 119.950 0.078 0.000 2.647 185 F HA 0.333 5.131 4.527 0.452 0.000 0.300 185 F C 2.214 178.009 175.800 -0.009 0.000 1.106 185 F CA 0.242 58.300 58.000 0.098 0.000 1.313 185 F CB 0.538 39.654 39.000 0.193 0.000 1.007 185 F HN 0.393 nan 8.300 nan 0.000 0.536 186 G N 0.045 108.819 108.800 -0.044 0.000 2.475 186 G HA2 -0.279 3.971 3.960 0.483 0.000 0.220 186 G HA3 -0.279 3.971 3.960 0.483 0.000 0.220 186 G C 1.294 176.218 174.900 0.041 0.000 1.125 186 G CA 0.968 46.008 45.100 -0.100 0.000 0.755 186 G HN 0.274 nan 8.290 nan 0.000 0.565 187 F N 1.057 120.856 119.950 -0.251 0.000 2.721 187 F HA 0.566 5.386 4.527 0.488 0.000 0.301 187 F C 1.664 177.330 175.800 -0.223 0.000 1.096 187 F CA -1.202 56.588 58.000 -0.351 0.000 1.308 187 F CB -0.674 38.105 39.000 -0.367 0.000 1.086 187 F HN 0.145 nan 8.300 nan 0.000 0.587 188 A N 1.592 124.445 122.820 0.056 0.000 2.565 188 A HA 0.252 4.861 4.320 0.483 0.000 0.237 188 A C 0.496 178.193 177.584 0.188 0.000 1.053 188 A CA 0.398 52.526 52.037 0.151 0.000 0.755 188 A CB -0.002 19.209 19.000 0.352 0.000 0.980 188 A HN 0.298 nan 8.150 nan 0.000 0.506 189 K N 1.197 121.686 120.400 0.148 0.000 2.525 189 K HA 0.363 4.972 4.320 0.483 0.000 0.254 189 K C -0.890 175.758 176.600 0.080 0.000 0.934 189 K CA -0.653 55.719 56.287 0.142 0.000 0.802 189 K CB 1.783 34.340 32.500 0.096 0.000 1.295 189 K HN 0.781 nan 8.250 nan 0.000 0.433 190 R N 3.237 123.791 120.500 0.089 0.000 2.204 190 R HA 0.396 5.025 4.340 0.483 0.000 0.341 190 R C -1.367 174.913 176.300 -0.034 0.000 1.035 190 R CA -0.350 55.712 56.100 -0.062 0.000 0.887 190 R CB 0.579 30.698 30.300 -0.302 0.000 1.114 190 R HN 0.264 nan 8.270 nan 0.000 0.473 191 V N 3.914 123.785 119.914 -0.071 0.000 2.817 191 V HA 0.275 4.685 4.120 0.483 0.000 0.303 191 V C -0.817 175.227 176.094 -0.084 0.000 1.151 191 V CA -1.053 61.214 62.300 -0.054 0.000 0.929 191 V CB 2.068 33.858 31.823 -0.056 0.000 1.030 191 V HN 0.647 nan 8.190 nan 0.000 0.427 192 K N 2.966 123.330 120.400 -0.060 0.000 2.354 192 K HA 0.727 5.337 4.320 0.483 0.000 0.257 192 K C 0.361 176.937 176.600 -0.040 0.000 1.062 192 K CA 0.546 56.798 56.287 -0.058 0.000 0.971 192 K CB 1.188 33.663 32.500 -0.043 0.000 1.305 192 K HN 1.248 nan 8.250 nan 0.000 0.449 193 G N 1.914 110.677 108.800 -0.061 0.000 2.316 193 G HA2 -0.112 4.138 3.960 0.483 0.000 0.349 193 G HA3 -0.112 4.138 3.960 0.483 0.000 0.349 193 G C -1.315 173.516 174.900 -0.116 0.000 1.274 193 G CA -1.130 43.942 45.100 -0.047 0.000 1.018 193 G HN 0.463 nan 8.290 nan 0.000 0.486 194 R N -0.779 119.644 120.500 -0.129 0.000 2.543 194 R HA 0.758 5.387 4.340 0.483 0.000 0.268 194 R C 0.001 176.039 176.300 -0.438 0.000 1.067 194 R CA 0.057 55.888 56.100 -0.449 0.000 1.142 194 R CB 1.525 31.364 30.300 -0.767 0.000 1.110 194 R HN 0.609 nan 8.270 nan 0.000 0.549 195 T N -0.059 113.960 114.554 -0.891 0.000 2.864 195 T HA 0.501 5.141 4.350 0.483 0.000 0.299 195 T C -1.400 172.774 174.700 -0.878 0.000 1.166 195 T CA -0.609 61.206 62.100 -0.475 0.000 1.007 195 T CB 0.806 69.471 68.868 -0.338 0.000 1.219 195 T HN 0.421 nan 8.240 nan 0.000 0.506 199 C N 2.417 121.618 119.300 -0.164 0.000 2.797 199 C HA 1.045 5.794 4.460 0.483 0.000 0.306 199 C C 0.640 175.559 174.990 -0.119 0.000 1.207 199 C CA 0.238 59.052 59.018 -0.340 0.000 1.507 199 C CB 1.094 28.484 27.740 -0.584 0.000 2.028 199 C HN 1.082 nan 8.230 nan 0.000 0.475 200 G N 1.734 110.601 108.800 0.112 0.000 2.332 200 G HA2 0.382 4.632 3.960 0.483 0.000 0.265 200 G HA3 0.382 4.632 3.960 0.483 0.000 0.265 200 G C -1.255 173.840 174.900 0.326 0.000 1.329 200 G CA -0.274 44.994 45.100 0.281 0.000 0.949 200 G HN 0.666 nan 8.290 nan 0.000 0.476 201 T N 2.871 117.581 114.554 0.260 0.000 2.890 201 T HA 0.580 5.219 4.350 0.483 0.000 0.295 201 T C -1.479 173.407 174.700 0.310 0.000 0.993 201 T CA -0.531 61.722 62.100 0.255 0.000 0.979 201 T CB 2.523 71.507 68.868 0.193 0.000 0.967 201 T HN 0.337 nan 8.240 nan 0.000 0.441 202 P HA -0.270 nan 4.420 nan 0.000 0.224 202 P C 1.078 178.591 177.300 0.355 0.000 1.130 202 P CA 1.606 64.936 63.100 0.383 0.000 0.976 202 P CB 0.262 32.114 31.700 0.253 0.000 0.781 203 E N -2.700 117.695 120.200 0.324 0.000 2.338 203 E HA -0.140 4.500 4.350 0.483 0.000 0.197 203 E C 1.522 178.225 176.600 0.172 0.000 1.007 203 E CA 0.894 57.456 56.400 0.269 0.000 0.849 203 E CB -0.712 29.141 29.700 0.255 0.000 0.774 203 E HN 0.489 nan 8.360 nan 0.000 0.506 204 Y N -0.332 120.131 120.300 0.272 0.000 2.458 204 Y HA 0.227 5.070 4.550 0.488 0.000 0.256 204 Y C 0.342 176.408 175.900 0.276 0.000 1.159 204 Y CA -0.329 57.952 58.100 0.301 0.000 1.261 204 Y CB 0.443 39.049 38.460 0.243 0.000 1.119 204 Y HN -0.097 nan 8.280 nan 0.000 0.524 205 L N 1.155 122.521 121.223 0.238 0.000 2.455 205 L HA 0.195 4.825 4.340 0.483 0.000 0.272 205 L C 0.674 177.392 176.870 -0.253 0.000 1.174 205 L CA -0.430 54.403 54.840 -0.011 0.000 0.869 205 L CB 0.299 42.297 42.059 -0.101 0.000 1.130 205 L HN 0.092 nan 8.230 nan 0.000 0.474 206 A N 6.005 128.505 122.820 -0.534 0.000 2.340 206 A HA 0.428 5.037 4.320 0.483 0.000 0.268 206 A C -1.408 175.622 177.584 -0.924 0.000 1.100 206 A CA -1.369 49.970 52.037 -1.163 0.000 0.803 206 A CB 0.330 18.866 19.000 -0.774 0.000 1.043 206 A HN 0.601 nan 8.150 nan 0.000 0.488 207 P HA -0.258 nan 4.420 nan 0.000 0.217 207 P C 0.721 177.748 177.300 -0.455 0.000 1.162 207 P CA 2.083 64.791 63.100 -0.652 0.000 0.901 207 P CB -0.038 31.324 31.700 -0.564 0.000 0.793 208 E N -0.707 119.247 120.200 -0.410 0.000 2.267 208 E HA -0.132 4.507 4.350 0.483 0.000 0.197 208 E C 2.024 178.430 176.600 -0.323 0.000 0.998 208 E CA 0.859 57.086 56.400 -0.289 0.000 0.830 208 E CB -1.010 28.569 29.700 -0.203 0.000 0.751 208 E HN 0.331 nan 8.360 nan 0.000 0.491 209 I N 0.577 120.854 120.570 -0.488 0.000 2.235 209 I HA -0.132 4.328 4.170 0.483 0.000 0.241 209 I C 2.411 178.314 176.117 -0.358 0.000 1.085 209 I CA 0.691 61.672 61.300 -0.533 0.000 1.378 209 I CB -0.262 37.310 38.000 -0.712 0.000 1.076 209 I HN 0.132 nan 8.210 nan 0.000 0.415 210 I N 0.833 121.154 120.570 -0.415 0.000 2.657 210 I HA -0.221 4.238 4.170 0.483 0.000 0.261 210 I C 1.806 177.761 176.117 -0.271 0.000 1.212 210 I CA 1.806 62.853 61.300 -0.421 0.000 1.453 210 I CB -0.180 37.464 38.000 -0.593 0.000 1.092 210 I HN 0.142 nan 8.210 nan 0.000 0.452 211 L N 0.089 121.177 121.223 -0.226 0.000 2.592 211 L HA 0.164 4.793 4.340 0.483 0.000 0.227 211 L C 1.195 178.017 176.870 -0.080 0.000 1.127 211 L CA 0.214 54.967 54.840 -0.144 0.000 0.884 211 L CB -0.413 41.560 42.059 -0.143 0.000 1.065 211 L HN 0.261 nan 8.230 nan 0.000 0.457 212 S N 0.852 116.512 115.700 -0.067 0.000 3.614 212 S HA -0.219 4.541 4.470 0.483 0.000 0.360 212 S C 1.299 175.941 174.600 0.069 0.000 1.023 212 S CA 1.320 59.538 58.200 0.030 0.000 1.114 212 S CB -0.838 62.384 63.200 0.037 0.000 0.907 212 S HN 0.729 nan 8.310 nan 0.000 0.470 213 K N 0.671 121.072 120.400 0.002 0.000 2.358 213 K HA 0.454 5.064 4.320 0.483 0.000 0.200 213 K C 0.679 177.194 176.600 -0.142 0.000 1.030 213 K CA 0.376 56.653 56.287 -0.016 0.000 1.097 213 K CB 0.400 32.877 32.500 -0.039 0.000 0.862 213 K HN 0.847 nan 8.250 nan 0.000 0.534 214 G N 1.227 109.790 108.800 -0.395 0.000 3.039 214 G HA2 -0.133 4.117 3.960 0.483 0.000 0.686 214 G HA3 -0.133 4.117 3.960 0.483 0.000 0.686 214 G C -0.951 173.630 174.900 -0.531 0.000 1.066 214 G CA -0.337 44.116 45.100 -1.078 0.000 0.774 214 G HN 0.460 nan 8.290 nan 0.000 0.591 215 Y N 0.223 120.108 120.300 -0.691 0.000 2.728 215 Y HA 0.870 5.708 4.550 0.481 0.000 0.330 215 Y C -0.186 175.510 175.900 -0.340 0.000 1.234 215 Y CA -0.912 56.944 58.100 -0.408 0.000 1.070 215 Y CB 0.906 39.178 38.460 -0.313 0.000 1.300 215 Y HN 1.126 nan 8.280 nan 0.000 0.467 216 N N -1.155 117.518 118.700 -0.045 0.000 3.479 216 N HA 0.278 5.308 4.740 0.483 0.000 0.336 216 N C -0.026 175.439 175.510 -0.075 0.000 1.623 216 N CA -0.841 52.139 53.050 -0.116 0.000 0.759 216 N CB 0.381 38.793 38.487 -0.126 0.000 2.016 216 N HN 0.571 nan 8.380 nan 0.000 0.637 217 K N -0.243 120.034 120.400 -0.206 0.000 2.218 217 K HA -0.086 4.524 4.320 0.483 0.000 0.205 217 K C 1.697 178.197 176.600 -0.168 0.000 1.046 217 K CA 1.481 57.520 56.287 -0.414 0.000 0.933 217 K CB -0.769 31.310 32.500 -0.702 0.000 0.728 217 K HN 0.621 nan 8.250 nan 0.000 0.454 218 A N 1.990 124.837 122.820 0.045 0.000 2.042 218 A HA -0.173 4.436 4.320 0.483 0.000 0.222 218 A C 2.478 180.184 177.584 0.202 0.000 1.167 218 A CA 1.997 54.170 52.037 0.227 0.000 0.649 218 A CB -0.950 18.162 19.000 0.187 0.000 0.809 218 A HN 0.249 nan 8.150 nan 0.000 0.457 219 V N -2.176 117.772 119.914 0.056 0.000 2.490 219 V HA -0.216 4.194 4.120 0.483 0.000 0.250 219 V C 1.748 177.887 176.094 0.074 0.000 1.061 219 V CA 2.432 64.749 62.300 0.029 0.000 1.064 219 V CB -0.806 30.940 31.823 -0.128 0.000 0.670 219 V HN 0.396 nan 8.190 nan 0.000 0.461 220 D N -0.096 120.233 120.400 -0.117 0.000 2.144 220 D HA -0.118 4.812 4.640 0.483 0.000 0.200 220 D C 1.819 178.076 176.300 -0.072 0.000 0.978 220 D CA 1.777 55.576 54.000 -0.336 0.000 0.833 220 D CB -0.327 39.873 40.800 -1.000 0.000 0.961 220 D HN 0.735 nan 8.370 nan 0.000 0.470 221 W N 0.604 122.075 121.300 0.284 0.000 2.381 221 W HA -0.100 4.850 4.660 0.483 0.000 0.301 221 W C 2.471 179.206 176.519 0.360 0.000 1.205 221 W CA 0.006 57.562 57.345 0.352 0.000 1.285 221 W CB -0.618 29.023 29.460 0.301 0.000 1.133 221 W HN 0.062 nan 8.180 nan 0.000 0.521 222 W N 1.535 123.046 121.300 0.352 0.000 2.333 222 W HA -0.292 4.657 4.660 0.481 0.000 0.316 222 W C 2.120 178.802 176.519 0.271 0.000 1.215 222 W CA 2.627 60.126 57.345 0.257 0.000 1.278 222 W CB -0.969 28.579 29.460 0.147 0.000 1.154 222 W HN -0.076 nan 8.180 nan 0.000 0.486 223 A N 0.790 123.952 122.820 0.570 0.000 2.024 223 A HA -0.222 4.387 4.320 0.483 0.000 0.220 223 A C 1.922 179.783 177.584 0.462 0.000 1.164 223 A CA 1.795 54.160 52.037 0.547 0.000 0.643 223 A CB -0.994 18.354 19.000 0.580 0.000 0.806 223 A HN 0.379 nan 8.150 nan 0.000 0.451 224 L N -0.162 121.330 121.223 0.448 0.000 2.072 224 L HA 0.074 4.704 4.340 0.483 0.000 0.205 224 L C 2.361 179.394 176.870 0.272 0.000 1.079 224 L CA 2.169 57.255 54.840 0.411 0.000 0.752 224 L CB -1.180 41.209 42.059 0.550 0.000 0.906 224 L HN 0.270 nan 8.230 nan 0.000 0.436 225 G N -1.034 107.863 108.800 0.161 0.000 2.422 225 G HA2 -0.199 4.050 3.960 0.483 0.000 0.218 225 G HA3 -0.199 4.050 3.960 0.483 0.000 0.218 225 G C 1.572 176.458 174.900 -0.023 0.000 1.146 225 G CA 1.017 46.123 45.100 0.010 0.000 0.769 225 G HN 0.315 nan 8.290 nan 0.000 0.547 226 V N 0.452 120.305 119.914 -0.101 0.000 2.407 226 V HA -0.145 4.265 4.120 0.483 0.000 0.248 226 V C 2.708 178.843 176.094 0.068 0.000 1.055 226 V CA 1.735 63.940 62.300 -0.158 0.000 1.049 226 V CB -0.315 31.294 31.823 -0.356 0.000 0.662 226 V HN 0.374 nan 8.190 nan 0.000 0.455 227 L N -0.357 121.042 121.223 0.294 0.000 2.005 227 L HA -0.131 4.498 4.340 0.483 0.000 0.207 227 L C 2.192 179.198 176.870 0.227 0.000 1.072 227 L CA 1.943 57.012 54.840 0.383 0.000 0.744 227 L CB -0.359 41.924 42.059 0.373 0.000 0.895 227 L HN 0.193 nan 8.230 nan 0.000 0.433 228 I N -1.567 119.100 120.570 0.162 0.000 2.208 228 I HA -0.363 4.097 4.170 0.483 0.000 0.245 228 I C 2.371 178.483 176.117 -0.008 0.000 1.097 228 I CA 1.658 62.986 61.300 0.046 0.000 1.363 228 I CB -0.496 37.454 38.000 -0.084 0.000 1.051 228 I HN 0.375 nan 8.210 nan 0.000 0.413 229 Y N 1.671 121.928 120.300 -0.072 0.000 2.070 229 Y HA -0.332 4.506 4.550 0.480 0.000 0.280 229 Y C 2.588 178.490 175.900 0.003 0.000 1.148 229 Y CA 2.198 60.299 58.100 0.001 0.000 1.125 229 Y CB -0.526 37.931 38.460 -0.005 0.000 0.975 229 Y HN 0.194 nan 8.280 nan 0.000 0.492 230 E N -0.291 120.099 120.200 0.316 0.000 2.058 230 E HA -0.269 4.370 4.350 0.483 0.000 0.194 230 E C 2.179 178.761 176.600 -0.030 0.000 0.997 230 E CA 2.037 58.531 56.400 0.157 0.000 0.801 230 E CB -0.261 29.554 29.700 0.192 0.000 0.746 230 E HN 0.582 nan 8.360 nan 0.000 0.450 231 M N 0.140 119.727 119.600 -0.022 0.000 2.080 231 M HA -0.172 4.597 4.480 0.483 0.000 0.260 231 M C 2.502 178.706 176.300 -0.161 0.000 1.068 231 M CA 1.717 56.926 55.300 -0.153 0.000 1.109 231 M CB -0.260 32.387 32.600 0.078 0.000 1.342 231 M HN 0.232 nan 8.290 nan 0.000 0.405 232 A N -0.003 122.764 122.820 -0.088 0.000 1.929 232 A HA 0.103 4.713 4.320 0.483 0.000 0.216 232 A C 2.320 179.991 177.584 0.145 0.000 1.176 232 A CA 1.700 53.704 52.037 -0.056 0.000 0.628 232 A CB -0.691 18.085 19.000 -0.373 0.000 0.816 232 A HN 0.489 nan 8.150 nan 0.000 0.444 233 A N -2.255 120.576 122.820 0.018 0.000 1.943 233 A HA 0.405 5.014 4.320 0.483 0.000 0.213 233 A C 1.982 179.352 177.584 -0.357 0.000 1.181 233 A CA 1.558 53.458 52.037 -0.228 0.000 0.653 233 A CB -0.607 17.853 19.000 -0.900 0.000 0.833 233 A HN 1.818 nan 8.150 nan 0.000 0.451 234 G N -2.824 105.790 108.800 -0.310 0.000 2.179 234 G HA2 -0.168 4.082 3.960 0.483 0.000 0.220 234 G HA3 -0.168 4.082 3.960 0.483 0.000 0.220 234 G C 0.053 174.911 174.900 -0.069 0.000 0.990 234 G CA 0.544 45.525 45.100 -0.198 0.000 0.646 234 G HN 1.612 nan 8.290 nan 0.000 0.517 235 Y N -2.502 117.821 120.300 0.038 0.000 2.689 235 Y HA 0.796 5.637 4.550 0.485 0.000 0.333 235 Y C -3.086 172.932 175.900 0.197 0.000 1.208 235 Y CA -2.969 55.145 58.100 0.023 0.000 1.055 235 Y CB 0.270 38.663 38.460 -0.112 0.000 1.304 235 Y HN 0.050 nan 8.280 nan 0.000 0.455 236 P HA 0.292 nan 4.420 nan 0.000 0.279 236 P C -2.250 175.141 177.300 0.151 0.000 1.252 236 P CA -1.908 61.322 63.100 0.217 0.000 0.811 236 P CB 1.174 32.995 31.700 0.203 0.000 1.035 237 P HA -0.045 nan 4.420 nan 0.000 0.217 237 P C -0.381 176.364 177.300 -0.925 0.000 1.150 237 P CA 1.529 63.844 63.100 -1.308 0.000 0.832 237 P CB -0.052 30.395 31.700 -2.088 0.000 0.787 238 F N 0.839 120.711 119.950 -0.131 0.000 2.507 238 F HA 0.577 5.393 4.527 0.481 0.000 0.328 238 F C -0.174 175.661 175.800 0.057 0.000 1.136 238 F CA -1.657 56.276 58.000 -0.111 0.000 0.930 238 F CB 0.970 39.923 39.000 -0.080 0.000 1.166 238 F HN -0.196 nan 8.300 nan 0.000 0.436 239 F N 0.482 120.504 119.950 0.121 0.000 2.654 239 F HA 1.001 5.817 4.527 0.482 0.000 0.308 239 F C -0.953 174.864 175.800 0.029 0.000 1.108 239 F CA -1.519 56.524 58.000 0.071 0.000 0.957 239 F CB 1.251 40.285 39.000 0.058 0.000 1.309 239 F HN 0.810 nan 8.300 nan 0.000 0.446 240 A N 1.290 124.251 122.820 0.236 0.000 2.506 240 A HA 0.545 5.155 4.320 0.483 0.000 0.305 240 A C -0.608 177.052 177.584 0.127 0.000 1.166 240 A CA -0.419 51.685 52.037 0.113 0.000 0.638 240 A CB 0.549 19.544 19.000 -0.007 0.000 1.336 240 A HN 0.714 nan 8.150 nan 0.000 0.493 241 D N 0.063 120.500 120.400 0.062 0.000 2.249 241 D HA 0.069 4.998 4.640 0.483 0.000 0.205 241 D C 0.214 176.521 176.300 0.011 0.000 0.962 241 D CA 1.302 55.329 54.000 0.045 0.000 0.860 241 D CB 0.260 41.080 40.800 0.034 0.000 0.955 241 D HN 0.584 nan 8.370 nan 0.000 0.505 242 Q N -0.458 119.327 119.800 -0.024 0.000 2.413 242 Q HA 0.383 5.013 4.340 0.483 0.000 0.276 242 Q C -2.335 173.580 176.000 -0.142 0.000 1.099 242 Q CA -1.867 53.898 55.803 -0.062 0.000 0.814 242 Q CB 1.825 30.529 28.738 -0.057 0.000 1.379 242 Q HN -0.309 nan 8.270 nan 0.000 0.436 243 P HA -0.234 nan 4.420 nan 0.000 0.214 243 P C 1.452 178.230 177.300 -0.870 0.000 1.163 243 P CA 1.515 64.316 63.100 -0.497 0.000 0.889 243 P CB -0.199 31.271 31.700 -0.384 0.000 0.790 244 I N -1.100 119.157 120.570 -0.522 0.000 2.194 244 I HA -0.354 4.105 4.170 0.483 0.000 0.246 244 I C 2.018 178.006 176.117 -0.216 0.000 1.093 244 I CA 1.929 63.043 61.300 -0.310 0.000 1.355 244 I CB -1.403 36.549 38.000 -0.080 0.000 1.046 244 I HN 0.011 nan 8.210 nan 0.000 0.413 245 Q N 1.624 121.315 119.800 -0.181 0.000 2.124 245 Q HA -0.097 4.532 4.340 0.483 0.000 0.202 245 Q C 2.343 178.276 176.000 -0.112 0.000 0.977 245 Q CA 1.824 57.562 55.803 -0.109 0.000 0.850 245 Q CB -0.528 28.166 28.738 -0.074 0.000 0.901 245 Q HN 0.614 nan 8.270 nan 0.000 0.429 246 I N 0.116 120.577 120.570 -0.181 0.000 2.142 246 I HA -0.266 4.194 4.170 0.483 0.000 0.240 246 I C 1.981 178.086 176.117 -0.021 0.000 1.078 246 I CA 1.181 62.424 61.300 -0.096 0.000 1.343 246 I CB -0.560 37.377 38.000 -0.106 0.000 1.046 246 I HN 0.130 nan 8.210 nan 0.000 0.405 247 Y N 1.179 121.430 120.300 -0.081 0.000 2.193 247 Y HA -0.285 4.553 4.550 0.481 0.000 0.285 247 Y C 2.611 178.415 175.900 -0.160 0.000 1.166 247 Y CA 1.310 59.331 58.100 -0.132 0.000 1.181 247 Y CB -1.075 37.329 38.460 -0.092 0.000 0.976 247 Y HN 0.353 nan 8.280 nan 0.000 0.520 248 E N 0.371 120.607 120.200 0.059 0.000 2.072 248 E HA -0.166 4.474 4.350 0.483 0.000 0.190 248 E C 1.905 178.471 176.600 -0.058 0.000 0.982 248 E CA 1.004 57.398 56.400 -0.010 0.000 0.803 248 E CB 0.090 29.783 29.700 -0.010 0.000 0.755 248 E HN 0.442 nan 8.360 nan 0.000 0.453 249 K N 0.295 120.654 120.400 -0.069 0.000 2.062 249 K HA -0.068 4.541 4.320 0.483 0.000 0.205 249 K C 2.250 178.717 176.600 -0.222 0.000 1.051 249 K CA 1.025 57.281 56.287 -0.052 0.000 0.941 249 K CB -0.117 32.416 32.500 0.057 0.000 0.719 249 K HN 0.189 nan 8.250 nan 0.000 0.440 250 I N 1.514 121.777 120.570 -0.511 0.000 2.248 250 I HA -0.265 4.194 4.170 0.483 0.000 0.248 250 I C 2.253 178.101 176.117 -0.449 0.000 1.107 250 I CA 1.249 61.981 61.300 -0.947 0.000 1.373 250 I CB -0.237 37.366 38.000 -0.662 0.000 1.055 250 I HN 0.037 nan 8.210 nan 0.000 0.418 251 V N -2.411 117.351 119.914 -0.253 0.000 2.951 251 V HA -0.075 4.334 4.120 0.483 0.000 0.255 251 V C 2.443 178.485 176.094 -0.087 0.000 1.088 251 V CA 1.117 63.315 62.300 -0.170 0.000 1.109 251 V CB -0.661 31.074 31.823 -0.147 0.000 0.724 251 V HN 0.493 nan 8.190 nan 0.000 0.471 252 S N 1.609 117.271 115.700 -0.063 0.000 2.407 252 S HA -0.038 4.721 4.470 0.483 0.000 0.235 252 S C 1.974 176.584 174.600 0.017 0.000 1.036 252 S CA 1.769 59.960 58.200 -0.015 0.000 1.013 252 S CB -1.143 62.057 63.200 0.001 0.000 0.820 252 S HN 2.078 nan 8.310 nan 0.000 0.476 253 G N 0.568 109.397 108.800 0.047 0.000 2.137 253 G HA2 -0.234 4.015 3.960 0.483 0.000 0.237 253 G HA3 -0.234 4.015 3.960 0.483 0.000 0.237 253 G C -0.179 174.792 174.900 0.118 0.000 1.002 253 G CA 0.326 45.487 45.100 0.103 0.000 0.702 253 G HN 0.664 nan 8.290 nan 0.000 0.515 254 K N -0.095 120.382 120.400 0.127 0.000 2.244 254 K HA 0.661 5.271 4.320 0.483 0.000 0.260 254 K C -0.379 176.246 176.600 0.041 0.000 0.951 254 K CA -0.765 55.562 56.287 0.066 0.000 0.826 254 K CB 2.793 35.305 32.500 0.020 0.000 1.108 254 K HN 0.066 nan 8.250 nan 0.000 0.433 255 V N 3.418 123.262 119.914 -0.118 0.000 2.735 255 V HA 0.507 4.916 4.120 0.483 0.000 0.310 255 V C -0.580 175.193 176.094 -0.534 0.000 1.061 255 V CA -1.106 60.961 62.300 -0.389 0.000 0.913 255 V CB 1.897 33.410 31.823 -0.516 0.000 1.005 255 V HN 0.700 nan 8.190 nan 0.000 0.428 256 R N 3.062 123.213 120.500 -0.581 0.000 2.534 256 R HA 0.624 5.254 4.340 0.483 0.000 0.301 256 R C -1.678 174.302 176.300 -0.533 0.000 0.961 256 R CA -0.402 55.422 56.100 -0.461 0.000 0.871 256 R CB 1.785 31.948 30.300 -0.228 0.000 1.170 256 R HN 0.518 nan 8.270 nan 0.000 0.446 257 F N 2.501 122.372 119.950 -0.133 0.000 2.443 257 F HA 0.425 5.240 4.527 0.481 0.000 0.335 257 F C -1.534 173.959 175.800 -0.511 0.000 1.104 257 F CA -2.619 55.149 58.000 -0.387 0.000 1.013 257 F CB 0.675 39.494 39.000 -0.303 0.000 1.136 257 F HN 0.249 nan 8.300 nan 0.000 0.470 258 P HA 0.065 nan 4.420 nan 0.000 0.268 258 P C 0.530 177.517 177.300 -0.522 0.000 1.208 258 P CA -0.022 62.675 63.100 -0.671 0.000 0.777 258 P CB 0.601 31.603 31.700 -1.163 0.000 0.875 259 S N 0.927 116.473 115.700 -0.256 0.000 2.419 259 S HA -0.229 4.531 4.470 0.483 0.000 0.235 259 S C 1.308 175.886 174.600 -0.037 0.000 1.019 259 S CA 1.518 59.659 58.200 -0.098 0.000 0.982 259 S CB -1.282 61.909 63.200 -0.014 0.000 0.789 259 S HN 0.765 nan 8.310 nan 0.000 0.490 260 H N -0.663 118.424 119.070 0.029 0.000 2.555 260 H HA 0.435 5.280 4.556 0.481 0.000 0.283 260 H C -0.608 174.859 175.328 0.231 0.000 1.037 260 H CA -0.915 55.194 56.048 0.103 0.000 1.169 260 H CB -0.728 29.087 29.762 0.088 0.000 1.375 260 H HN 0.216 nan 8.280 nan 0.000 0.582 261 F N 2.462 122.275 119.950 -0.228 0.000 2.371 261 F HA 0.265 5.083 4.527 0.485 0.000 0.363 261 F C 0.547 176.249 175.800 -0.165 0.000 1.122 261 F CA -1.553 56.310 58.000 -0.229 0.000 1.129 261 F CB 0.589 39.357 39.000 -0.386 0.000 1.173 261 F HN 0.298 nan 8.300 nan 0.000 0.489 262 S N 1.905 117.623 115.700 0.030 0.000 2.559 262 S HA -0.027 4.732 4.470 0.483 0.000 0.282 262 S C 1.245 175.808 174.600 -0.062 0.000 1.336 262 S CA 0.000 58.206 58.200 0.010 0.000 1.037 262 S CB 0.645 63.878 63.200 0.055 0.000 0.853 262 S HN 0.607 nan 8.310 nan 0.000 0.523 263 S N 2.068 117.746 115.700 -0.037 0.000 2.383 263 S HA -0.154 4.606 4.470 0.483 0.000 0.229 263 S C 1.227 175.788 174.600 -0.066 0.000 1.030 263 S CA 1.394 59.556 58.200 -0.064 0.000 1.002 263 S CB -0.713 62.474 63.200 -0.021 0.000 0.829 263 S HN 0.833 nan 8.310 nan 0.000 0.467 264 D N 1.273 121.677 120.400 0.006 0.000 2.117 264 D HA -0.033 4.896 4.640 0.483 0.000 0.197 264 D C 1.882 178.144 176.300 -0.064 0.000 0.987 264 D CA 0.608 54.670 54.000 0.104 0.000 0.829 264 D CB -0.471 40.477 40.800 0.248 0.000 0.961 264 D HN 0.266 nan 8.370 nan 0.000 0.460 265 L N 1.379 122.407 121.223 -0.325 0.000 2.017 265 L HA -0.135 4.494 4.340 0.483 0.000 0.208 265 L C 1.922 178.390 176.870 -0.671 0.000 1.073 265 L CA 1.810 56.159 54.840 -0.819 0.000 0.745 265 L CB -0.464 41.034 42.059 -0.936 0.000 0.894 265 L HN -0.134 nan 8.230 nan 0.000 0.432 266 K N -0.273 119.785 120.400 -0.570 0.000 2.044 266 K HA -0.241 4.369 4.320 0.483 0.000 0.210 266 K C 1.929 178.182 176.600 -0.578 0.000 1.049 266 K CA 1.860 57.642 56.287 -0.842 0.000 0.927 266 K CB -0.555 31.543 32.500 -0.670 0.000 0.713 266 K HN 0.679 nan 8.250 nan 0.000 0.443 267 D N 1.194 121.411 120.400 -0.306 0.000 2.123 267 D HA -0.185 4.744 4.640 0.483 0.000 0.200 267 D C 2.030 178.233 176.300 -0.160 0.000 0.976 267 D CA 0.804 54.719 54.000 -0.142 0.000 0.831 267 D CB -0.248 40.548 40.800 -0.007 0.000 0.974 267 D HN 0.170 nan 8.370 nan 0.000 0.469 268 L N -0.052 120.995 121.223 -0.294 0.000 2.042 268 L HA -0.190 4.439 4.340 0.483 0.000 0.210 268 L C 2.593 179.231 176.870 -0.386 0.000 1.076 268 L CA 0.960 55.448 54.840 -0.587 0.000 0.749 268 L CB -0.319 41.204 42.059 -0.893 0.000 0.893 268 L HN 0.105 nan 8.230 nan 0.000 0.432 269 L N 0.075 121.100 121.223 -0.330 0.000 2.131 269 L HA -0.200 4.430 4.340 0.483 0.000 0.210 269 L C 2.707 179.553 176.870 -0.039 0.000 1.092 269 L CA 1.572 56.328 54.840 -0.141 0.000 0.759 269 L CB -1.025 41.040 42.059 0.009 0.000 0.903 269 L HN 0.239 nan 8.230 nan 0.000 0.435 270 R N -0.651 119.813 120.500 -0.059 0.000 2.096 270 R HA -0.134 4.495 4.340 0.483 0.000 0.235 270 R C 1.775 178.027 176.300 -0.080 0.000 1.127 270 R CA 1.653 57.759 56.100 0.011 0.000 0.968 270 R CB -0.174 30.122 30.300 -0.006 0.000 0.861 270 R HN 0.544 nan 8.270 nan 0.000 0.440 271 N N -0.444 118.105 118.700 -0.251 0.000 2.446 271 N HA -0.076 4.953 4.740 0.483 0.000 0.179 271 N C 1.053 176.470 175.510 -0.154 0.000 1.054 271 N CA 0.141 52.962 53.050 -0.383 0.000 0.905 271 N CB 0.223 37.976 38.487 -1.223 0.000 0.973 271 N HN 0.013 nan 8.380 nan 0.000 0.448 272 L N 0.251 121.421 121.223 -0.088 0.000 2.253 272 L HA 0.201 4.831 4.340 0.483 0.000 0.205 272 L C 0.689 177.560 176.870 0.001 0.000 1.078 272 L CA 1.029 55.903 54.840 0.055 0.000 0.805 272 L CB -0.018 42.060 42.059 0.032 0.000 0.963 272 L HN 0.157 nan 8.230 nan 0.000 0.459 273 L N 0.477 121.618 121.223 -0.138 0.000 2.998 273 L HA 0.203 4.832 4.340 0.483 0.000 0.234 273 L C -0.011 176.902 176.870 0.071 0.000 1.350 273 L CA -0.257 54.353 54.840 -0.382 0.000 1.202 273 L CB -0.362 41.411 42.059 -0.475 0.000 1.583 273 L HN 0.188 nan 8.230 nan 0.000 0.456 274 Q N 0.032 119.979 119.800 0.245 0.000 2.322 274 Q HA 0.149 4.778 4.340 0.483 0.000 0.256 274 Q C 0.607 176.866 176.000 0.432 0.000 0.960 274 Q CA 0.031 56.003 55.803 0.282 0.000 0.934 274 Q CB 1.792 30.632 28.738 0.170 0.000 1.200 274 Q HN 0.148 nan 8.270 nan 0.000 0.435 275 V N 3.014 123.136 119.914 0.346 0.000 2.407 275 V HA -0.118 4.292 4.120 0.483 0.000 0.248 275 V C 0.653 176.803 176.094 0.092 0.000 1.055 275 V CA 1.856 64.279 62.300 0.205 0.000 1.049 275 V CB -0.262 31.637 31.823 0.128 0.000 0.662 275 V HN 0.854 nan 8.190 nan 0.000 0.455 276 D N 1.905 122.370 120.400 0.108 0.000 2.393 276 D HA 0.047 4.976 4.640 0.483 0.000 0.232 276 D C 1.280 177.637 176.300 0.095 0.000 1.192 276 D CA -0.368 53.676 54.000 0.074 0.000 0.882 276 D CB 1.102 41.943 40.800 0.068 0.000 1.038 276 D HN 0.215 nan 8.370 nan 0.000 0.499 277 L N 2.985 124.251 121.223 0.071 0.000 2.651 277 L HA -0.076 4.554 4.340 0.483 0.000 0.236 277 L C 0.734 177.655 176.870 0.084 0.000 1.173 277 L CA 1.254 56.146 54.840 0.086 0.000 0.843 277 L CB -2.048 40.053 42.059 0.070 0.000 0.964 277 L HN 0.261 nan 8.230 nan 0.000 0.454 278 T N -3.674 110.923 114.554 0.073 0.000 3.092 278 T HA 0.196 4.835 4.350 0.483 0.000 0.258 278 T C 1.362 176.113 174.700 0.084 0.000 1.031 278 T CA -0.175 61.965 62.100 0.066 0.000 0.925 278 T CB 0.462 69.357 68.868 0.045 0.000 1.036 278 T HN 0.335 nan 8.240 nan 0.000 0.544 279 K N 0.670 121.135 120.400 0.107 0.000 2.402 279 K HA 0.265 4.875 4.320 0.483 0.000 0.204 279 K C 0.468 177.173 176.600 0.175 0.000 1.056 279 K CA -0.303 56.059 56.287 0.126 0.000 1.069 279 K CB 0.758 33.321 32.500 0.105 0.000 0.888 279 K HN 0.095 nan 8.250 nan 0.000 0.546 280 R N 1.211 121.824 120.500 0.189 0.000 2.248 280 R HA 0.103 4.733 4.340 0.483 0.000 0.328 280 R C -0.692 175.777 176.300 0.282 0.000 1.067 280 R CA -0.411 55.836 56.100 0.245 0.000 0.924 280 R CB 0.173 30.634 30.300 0.268 0.000 1.013 280 R HN -0.183 nan 8.270 nan 0.000 0.454 281 F N 2.851 122.829 119.950 0.047 0.000 2.604 281 F HA 0.014 4.829 4.527 0.480 0.000 0.393 281 F C 1.641 177.321 175.800 -0.200 0.000 1.043 281 F CA 1.864 59.836 58.000 -0.046 0.000 1.227 281 F CB 0.713 39.703 39.000 -0.017 0.000 1.016 281 F HN 0.884 nan 8.300 nan 0.000 0.556 282 G N 3.495 112.115 108.800 -0.301 0.000 2.313 282 G HA2 -0.339 3.911 3.960 0.483 0.000 0.215 282 G HA3 -0.339 3.911 3.960 0.483 0.000 0.215 282 G C 0.891 175.710 174.900 -0.135 0.000 1.023 282 G CA 0.231 44.943 45.100 -0.646 0.000 0.626 282 G HN 0.633 nan 8.290 nan 0.000 0.503 283 N N 0.514 119.228 118.700 0.024 0.000 2.238 283 N HA 0.473 5.503 4.740 0.483 0.000 0.222 283 N C 0.770 176.305 175.510 0.042 0.000 1.133 283 N CA -0.058 53.045 53.050 0.089 0.000 0.854 283 N CB -0.023 38.553 38.487 0.147 0.000 1.041 283 N HN 0.551 nan 8.380 nan 0.000 0.510 284 L N -0.182 121.034 121.223 -0.011 0.000 2.491 284 L HA 0.386 5.015 4.340 0.483 0.000 0.264 284 L C 1.742 178.585 176.870 -0.044 0.000 1.053 284 L CA -1.040 53.791 54.840 -0.016 0.000 0.858 284 L CB 0.372 42.420 42.059 -0.019 0.000 1.519 284 L HN -0.026 nan 8.230 nan 0.000 0.508 285 K N 0.201 120.577 120.400 -0.040 0.000 2.001 285 K HA -0.209 4.401 4.320 0.483 0.000 0.214 285 K C 1.016 177.573 176.600 -0.072 0.000 1.050 285 K CA 2.085 58.346 56.287 -0.043 0.000 0.934 285 K CB -0.948 31.532 32.500 -0.033 0.000 0.718 285 K HN 0.458 nan 8.250 nan 0.000 0.443 286 N N 1.474 120.106 118.700 -0.113 0.000 2.567 286 N HA 0.077 5.107 4.740 0.483 0.000 0.195 286 N C 0.764 176.167 175.510 -0.178 0.000 1.242 286 N CA 0.779 53.742 53.050 -0.145 0.000 0.884 286 N CB 0.201 38.587 38.487 -0.170 0.000 1.007 286 N HN 0.582 nan 8.380 nan 0.000 0.450 287 G N 0.286 108.993 108.800 -0.154 0.000 2.627 287 G HA2 -0.394 3.856 3.960 0.483 0.000 0.312 287 G HA3 -0.394 3.856 3.960 0.483 0.000 0.312 287 G C 0.989 175.719 174.900 -0.283 0.000 1.299 287 G CA 0.358 45.365 45.100 -0.154 0.000 0.989 287 G HN 0.274 nan 8.290 nan 0.000 0.547 288 V N 1.452 121.211 119.914 -0.259 0.000 2.913 288 V HA -0.098 4.312 4.120 0.483 0.000 0.260 288 V C 2.523 178.383 176.094 -0.390 0.000 1.098 288 V CA 2.668 64.736 62.300 -0.386 0.000 1.121 288 V CB -0.705 30.999 31.823 -0.199 0.000 0.714 288 V HN 0.622 nan 8.190 nan 0.000 0.487 289 N N 0.736 119.251 118.700 -0.307 0.000 2.166 289 N HA -0.148 4.881 4.740 0.483 0.000 0.186 289 N C 1.493 176.820 175.510 -0.304 0.000 1.019 289 N CA 1.690 54.571 53.050 -0.282 0.000 0.856 289 N CB -0.450 37.918 38.487 -0.199 0.000 0.993 289 N HN 0.520 nan 8.380 nan 0.000 0.426 290 D N 0.702 120.848 120.400 -0.423 0.000 2.158 290 D HA -0.093 4.836 4.640 0.483 0.000 0.197 290 D C 2.037 178.027 176.300 -0.516 0.000 0.995 290 D CA 0.680 54.290 54.000 -0.650 0.000 0.846 290 D CB -0.103 39.994 40.800 -1.171 0.000 0.941 290 D HN 0.326 nan 8.370 nan 0.000 0.456 291 I N 0.582 120.927 120.570 -0.374 0.000 2.206 291 I HA -0.179 4.281 4.170 0.483 0.000 0.239 291 I C 2.332 178.483 176.117 0.056 0.000 1.078 291 I CA 0.801 62.103 61.300 0.003 0.000 1.367 291 I CB -0.117 37.809 38.000 -0.124 0.000 1.078 291 I HN -0.150 nan 8.210 nan 0.000 0.413 292 K N 0.828 121.045 120.400 -0.304 0.000 2.113 292 K HA -0.180 4.429 4.320 0.483 0.000 0.208 292 K C 1.703 178.346 176.600 0.073 0.000 1.047 292 K CA 1.475 57.484 56.287 -0.464 0.000 0.928 292 K CB -0.321 31.611 32.500 -0.946 0.000 0.716 292 K HN 0.338 nan 8.250 nan 0.000 0.446 293 N N 0.230 118.958 118.700 0.046 0.000 2.457 293 N HA -0.106 4.924 4.740 0.483 0.000 0.180 293 N C 0.504 176.175 175.510 0.268 0.000 1.050 293 N CA 0.360 53.492 53.050 0.136 0.000 0.906 293 N CB -0.216 38.283 38.487 0.020 0.000 0.968 293 N HN 0.256 nan 8.380 nan 0.000 0.445 294 H N 2.349 121.607 119.070 0.313 0.000 3.038 294 H HA -0.037 4.809 4.556 0.484 0.000 0.338 294 H C 0.803 176.360 175.328 0.382 0.000 1.041 294 H CA 0.781 57.075 56.048 0.410 0.000 1.394 294 H CB 1.038 31.143 29.762 0.572 0.000 1.357 294 H HN -0.095 nan 8.280 nan 0.000 0.600 295 K N 3.688 124.193 120.400 0.174 0.000 2.032 295 K HA -0.257 4.353 4.320 0.483 0.000 0.218 295 K C 1.971 178.801 176.600 0.382 0.000 1.054 295 K CA 2.071 58.493 56.287 0.226 0.000 0.941 295 K CB -0.610 31.934 32.500 0.073 0.000 0.720 295 K HN 0.671 nan 8.250 nan 0.000 0.449 296 W N 0.155 121.680 121.300 0.376 0.000 2.303 296 W HA -0.193 4.753 4.660 0.476 0.000 0.287 296 W C 0.728 177.183 176.519 -0.107 0.000 1.213 296 W CA 1.402 58.754 57.345 0.011 0.000 1.203 296 W CB -0.151 29.164 29.460 -0.242 0.000 1.136 296 W HN 0.034 nan 8.180 nan 0.000 0.547 297 F N -0.352 119.734 119.950 0.228 0.000 2.639 297 F HA 0.327 5.140 4.527 0.477 0.000 0.300 297 F C 1.923 177.745 175.800 0.038 0.000 1.109 297 F CA 0.300 58.344 58.000 0.073 0.000 1.335 297 F CB -0.832 38.414 39.000 0.410 0.000 1.014 297 F HN -0.075 nan 8.300 nan 0.000 0.537 298 A N -0.439 122.478 122.820 0.161 0.000 2.172 298 A HA -0.103 4.507 4.320 0.483 0.000 0.216 298 A C 1.989 179.582 177.584 0.015 0.000 1.154 298 A CA 1.976 54.077 52.037 0.107 0.000 0.701 298 A CB -0.919 18.133 19.000 0.088 0.000 0.789 298 A HN 0.340 nan 8.150 nan 0.000 0.465 299 T N -3.858 110.654 114.554 -0.070 0.000 3.023 299 T HA 0.134 4.773 4.350 0.483 0.000 0.253 299 T C 0.594 175.196 174.700 -0.164 0.000 1.038 299 T CA 0.343 62.379 62.100 -0.108 0.000 0.962 299 T CB -0.269 68.516 68.868 -0.138 0.000 1.018 299 T HN 0.169 nan 8.240 nan 0.000 0.521 300 T N 3.899 118.311 114.554 -0.236 0.000 2.817 300 T HA 0.138 4.778 4.350 0.483 0.000 0.295 300 T C -0.371 174.037 174.700 -0.487 0.000 0.958 300 T CA -0.053 61.772 62.100 -0.458 0.000 1.157 300 T CB 0.457 68.837 68.868 -0.812 0.000 0.898 300 T HN 0.160 nan 8.240 nan 0.000 0.536 301 D N 2.383 122.588 120.400 -0.325 0.000 2.479 301 D HA 0.155 5.085 4.640 0.483 0.000 0.218 301 D C 0.468 176.700 176.300 -0.113 0.000 1.131 301 D CA -0.764 53.148 54.000 -0.147 0.000 0.916 301 D CB 0.268 41.041 40.800 -0.044 0.000 1.022 301 D HN 0.610 nan 8.370 nan 0.000 0.515 302 W N 2.662 123.995 121.300 0.055 0.000 2.305 302 W HA -0.243 4.698 4.660 0.467 0.000 0.308 302 W C 1.923 178.509 176.519 0.111 0.000 1.226 302 W CA 0.199 57.585 57.345 0.067 0.000 1.253 302 W CB -0.331 29.144 29.460 0.026 0.000 1.146 302 W HN 0.434 nan 8.180 nan 0.000 0.507 303 I N 0.445 121.175 120.570 0.267 0.000 2.202 303 I HA -0.227 4.232 4.170 0.483 0.000 0.242 303 I C 2.600 178.825 176.117 0.180 0.000 1.091 303 I CA 1.801 63.217 61.300 0.192 0.000 1.368 303 I CB -1.574 36.494 38.000 0.113 0.000 1.058 303 I HN -0.022 nan 8.210 nan 0.000 0.410 304 A N 0.431 123.324 122.820 0.122 0.000 1.940 304 A HA -0.196 4.413 4.320 0.483 0.000 0.219 304 A C 2.421 180.091 177.584 0.143 0.000 1.176 304 A CA 1.795 53.890 52.037 0.096 0.000 0.631 304 A CB -0.994 18.040 19.000 0.058 0.000 0.814 304 A HN 0.414 nan 8.150 nan 0.000 0.446 305 I N -2.189 118.494 120.570 0.187 0.000 2.202 305 I HA -0.243 4.216 4.170 0.483 0.000 0.242 305 I C 2.418 178.743 176.117 0.347 0.000 1.091 305 I CA 1.682 63.149 61.300 0.279 0.000 1.368 305 I CB -0.332 37.790 38.000 0.202 0.000 1.058 305 I HN 0.569 nan 8.210 nan 0.000 0.410 306 Y N 1.830 122.260 120.300 0.217 0.000 2.241 306 Y HA -0.307 4.547 4.550 0.506 0.000 0.286 306 Y C 2.273 178.103 175.900 -0.116 0.000 1.166 306 Y CA 1.661 59.818 58.100 0.095 0.000 1.203 306 Y CB -0.268 38.186 38.460 -0.010 0.000 0.977 306 Y HN 0.275 nan 8.280 nan 0.000 0.529 307 Q N 0.068 119.837 119.800 -0.052 0.000 2.444 307 Q HA 0.031 4.660 4.340 0.483 0.000 0.206 307 Q C 0.483 176.347 176.000 -0.227 0.000 0.948 307 Q CA 0.446 56.143 55.803 -0.176 0.000 0.946 307 Q CB 0.132 28.859 28.738 -0.018 0.000 1.027 307 Q HN 0.391 nan 8.270 nan 0.000 0.513 308 R N 1.002 121.394 120.500 -0.180 0.000 3.651 308 R HA -0.184 4.445 4.340 0.483 0.000 0.292 308 R C 0.688 176.925 176.300 -0.105 0.000 1.161 308 R CA 1.068 56.970 56.100 -0.330 0.000 0.787 308 R CB -1.005 28.928 30.300 -0.611 0.000 1.249 308 R HN 0.371 nan 8.270 nan 0.000 0.476 309 K N -0.776 119.645 120.400 0.035 0.000 2.372 309 K HA 0.120 4.729 4.320 0.483 0.000 0.200 309 K C 0.304 176.961 176.600 0.096 0.000 1.022 309 K CA 0.037 56.350 56.287 0.043 0.000 1.125 309 K CB 0.713 33.219 32.500 0.010 0.000 0.855 309 K HN 0.032 nan 8.250 nan 0.000 0.524 310 V N 2.937 122.982 119.914 0.220 0.000 2.904 310 V HA 0.049 4.458 4.120 0.483 0.000 0.305 310 V C 0.049 176.185 176.094 0.069 0.000 1.067 310 V CA -0.888 61.510 62.300 0.162 0.000 1.044 310 V CB 1.262 33.212 31.823 0.212 0.000 1.050 310 V HN 0.365 nan 8.190 nan 0.000 0.475 311 E N 2.220 122.353 120.200 -0.113 0.000 2.168 311 E HA 0.372 5.011 4.350 0.483 0.000 0.254 311 E C 0.061 176.337 176.600 -0.541 0.000 1.228 311 E CA -0.112 56.141 56.400 -0.245 0.000 0.956 311 E CB 0.131 29.678 29.700 -0.255 0.000 1.031 311 E HN 0.733 nan 8.360 nan 0.000 0.441 312 A N 5.864 128.392 122.820 -0.486 0.000 2.410 312 A HA 0.173 4.782 4.320 0.483 0.000 0.292 312 A C -1.123 176.042 177.584 -0.698 0.000 1.232 312 A CA -1.394 50.155 52.037 -0.813 0.000 0.893 312 A CB 0.052 18.850 19.000 -0.337 0.000 1.131 312 A HN 0.526 nan 8.150 nan 0.000 0.530 313 P HA -0.202 nan 4.420 nan 0.000 0.219 313 P C 0.265 177.272 177.300 -0.489 0.000 1.161 313 P CA 1.574 64.221 63.100 -0.756 0.000 0.909 313 P CB -0.004 30.996 31.700 -1.166 0.000 0.793 314 F N -1.256 118.339 119.950 -0.592 0.000 2.576 314 F HA 0.622 5.431 4.527 0.469 0.000 0.313 314 F C -1.454 174.215 175.800 -0.220 0.000 1.078 314 F CA -1.721 56.067 58.000 -0.353 0.000 0.921 314 F CB 1.298 40.106 39.000 -0.320 0.000 1.232 314 F HN -0.389 nan 8.300 nan 0.000 0.459 315 I N 6.569 126.513 120.570 -1.044 0.000 2.439 315 I HA 0.385 4.845 4.170 0.483 0.000 0.285 315 I C -2.343 173.132 176.117 -1.071 0.000 1.021 315 I CA -3.317 57.529 61.300 -0.756 0.000 1.091 315 I CB 1.458 39.231 38.000 -0.378 0.000 1.242 315 I HN 0.366 nan 8.210 nan 0.000 0.439 316 P HA 0.238 nan 4.420 nan 0.000 0.271 316 P C -0.623 176.584 177.300 -0.156 0.000 1.216 316 P CA -0.528 62.383 63.100 -0.315 0.000 0.771 316 P CB 0.916 32.654 31.700 0.064 0.000 0.864 317 K N 2.917 123.281 120.400 -0.060 0.000 2.206 317 K HA 0.549 5.158 4.320 0.483 0.000 0.264 317 K C -0.933 175.787 176.600 0.200 0.000 0.967 317 K CA -0.701 55.614 56.287 0.046 0.000 0.844 317 K CB 0.182 32.681 32.500 -0.002 0.000 1.099 317 K HN 0.429 nan 8.250 nan 0.000 0.441 318 F N 1.842 121.795 119.950 0.005 0.000 2.540 318 F HA 0.576 5.404 4.527 0.502 0.000 0.317 318 F C -1.038 174.784 175.800 0.036 0.000 1.104 318 F CA -1.546 56.477 58.000 0.038 0.000 0.913 318 F CB 1.252 40.289 39.000 0.061 0.000 1.170 318 F HN 0.274 nan 8.300 nan 0.000 0.450 319 K N 4.058 124.296 120.400 -0.270 0.000 2.229 319 K HA 0.650 5.260 4.320 0.483 0.000 0.247 319 K C -0.009 176.275 176.600 -0.527 0.000 1.117 319 K CA -0.107 55.977 56.287 -0.337 0.000 1.036 319 K CB 0.416 32.838 32.500 -0.130 0.000 1.654 319 K HN 1.246 nan 8.250 nan 0.000 0.405 320 G N 2.787 111.112 108.800 -0.793 0.000 2.907 320 G HA2 -0.117 4.132 3.960 0.483 0.000 0.686 320 G HA3 -0.117 4.132 3.960 0.483 0.000 0.686 320 G C -2.948 171.517 174.900 -0.726 0.000 1.115 320 G CA -1.404 43.355 45.100 -0.568 0.000 0.760 320 G HN 0.264 nan 8.290 nan 0.000 0.620 321 P HA 0.367 nan 4.420 nan 0.000 0.265 321 P C 1.232 178.480 177.300 -0.087 0.000 1.193 321 P CA 1.852 65.022 63.100 0.116 0.000 0.765 321 P CB 0.789 32.629 31.700 0.234 0.000 0.823 322 G N 1.588 110.297 108.800 -0.150 0.000 2.159 322 G HA2 -0.238 4.012 3.960 0.483 0.000 0.256 322 G HA3 -0.238 4.012 3.960 0.483 0.000 0.256 322 G C -0.010 174.864 174.900 -0.043 0.000 0.977 322 G CA 0.189 44.987 45.100 -0.503 0.000 0.652 322 G HN 0.740 nan 8.290 nan 0.000 0.531 323 D N 0.636 121.117 120.400 0.136 0.000 2.348 323 D HA 0.483 5.412 4.640 0.483 0.000 0.253 323 D C 1.485 178.028 176.300 0.405 0.000 1.161 323 D CA 0.734 54.827 54.000 0.154 0.000 0.876 323 D CB 0.833 41.596 40.800 -0.061 0.000 1.160 323 D HN 0.362 nan 8.370 nan 0.000 0.459 324 T N -0.341 114.408 114.554 0.325 0.000 3.174 324 T HA 0.078 4.717 4.350 0.483 0.000 0.269 324 T C 1.419 176.373 174.700 0.423 0.000 1.017 324 T CA 0.193 62.580 62.100 0.477 0.000 0.899 324 T CB -0.497 68.577 68.868 0.343 0.000 1.077 324 T HN 0.268 nan 8.240 nan 0.000 0.552 325 S N 2.486 118.363 115.700 0.295 0.000 2.440 325 S HA -0.155 4.605 4.470 0.483 0.000 0.238 325 S C 1.500 176.203 174.600 0.171 0.000 1.010 325 S CA 0.785 59.109 58.200 0.206 0.000 0.972 325 S CB -0.765 62.526 63.200 0.152 0.000 0.774 325 S HN 0.732 nan 8.310 nan 0.000 0.501 326 N N 0.337 119.123 118.700 0.143 0.000 2.383 326 N HA 0.214 5.243 4.740 0.483 0.000 0.192 326 N C -0.846 174.477 175.510 -0.311 0.000 1.141 326 N CA 0.285 53.281 53.050 -0.091 0.000 0.851 326 N CB 0.087 38.507 38.487 -0.113 0.000 0.976 326 N HN 0.395 nan 8.380 nan 0.000 0.465 327 F N 0.697 120.751 119.950 0.172 0.000 2.556 327 F HA 0.323 5.134 4.527 0.473 0.000 0.327 327 F C 0.785 176.669 175.800 0.140 0.000 1.059 327 F CA -1.143 56.968 58.000 0.185 0.000 0.953 327 F CB 0.980 40.132 39.000 0.255 0.000 1.227 327 F HN -0.238 nan 8.300 nan 0.000 0.478 328 D N 0.225 120.811 120.400 0.309 0.000 2.414 328 D HA 0.130 5.059 4.640 0.483 0.000 0.251 328 D C -0.744 175.555 176.300 -0.001 0.000 1.252 328 D CA 0.033 54.065 54.000 0.053 0.000 0.999 328 D CB 0.504 41.207 40.800 -0.163 0.000 1.093 328 D HN 0.338 nan 8.370 nan 0.000 0.515 329 D N -0.171 120.142 120.400 -0.146 0.000 2.210 329 D HA 0.264 5.193 4.640 0.483 0.000 0.249 329 D C -0.525 175.582 176.300 -0.323 0.000 1.062 329 D CA 0.024 53.971 54.000 -0.088 0.000 0.891 329 D CB 0.788 41.577 40.800 -0.020 0.000 1.186 329 D HN 0.226 nan 8.370 nan 0.000 0.432 330 Y N -0.020 120.312 120.300 0.053 0.000 2.499 330 Y HA 0.156 4.995 4.550 0.481 0.000 0.347 330 Y C 0.464 176.381 175.900 0.028 0.000 0.987 330 Y CA -1.222 56.900 58.100 0.037 0.000 1.044 330 Y CB 1.368 39.845 38.460 0.029 0.000 1.245 330 Y HN 0.264 nan 8.280 nan 0.000 0.461 331 E N 1.428 121.732 120.200 0.173 0.000 2.415 331 E HA 0.078 4.717 4.350 0.483 0.000 0.263 331 E C -1.038 175.626 176.600 0.106 0.000 0.995 331 E CA -0.421 56.042 56.400 0.105 0.000 0.915 331 E CB 0.540 30.287 29.700 0.078 0.000 0.951 331 E HN 0.334 nan 8.360 nan 0.000 0.449 332 E N 3.997 124.244 120.200 0.078 0.000 2.070 332 E HA 0.084 4.724 4.350 0.483 0.000 0.282 332 E C -0.625 176.003 176.600 0.047 0.000 1.104 332 E CA -0.177 56.261 56.400 0.064 0.000 0.876 332 E CB 0.499 30.234 29.700 0.058 0.000 1.055 332 E HN 0.527 nan 8.360 nan 0.000 0.401 333 E N 2.046 122.270 120.200 0.041 0.000 2.373 333 E HA 0.094 4.734 4.350 0.483 0.000 0.263 333 E C 0.026 176.644 176.600 0.030 0.000 1.073 333 E CA -0.222 56.195 56.400 0.030 0.000 0.894 333 E CB 0.778 30.489 29.700 0.018 0.000 1.008 333 E HN 0.233 nan 8.360 nan 0.000 0.420 334 E N 1.212 121.429 120.200 0.029 0.000 2.248 334 E HA 0.281 4.921 4.350 0.483 0.000 0.272 334 E C -0.138 176.485 176.600 0.037 0.000 1.008 334 E CA -0.840 55.581 56.400 0.035 0.000 0.856 334 E CB 0.957 30.677 29.700 0.034 0.000 1.120 334 E HN 0.250 nan 8.360 nan 0.000 0.397 335 I N 2.044 122.645 120.570 0.052 0.000 2.428 335 I HA 0.197 4.656 4.170 0.483 0.000 0.289 335 I C 0.593 176.748 176.117 0.064 0.000 1.019 335 I CA -0.422 60.919 61.300 0.067 0.000 1.351 335 I CB 0.077 38.142 38.000 0.108 0.000 1.412 335 I HN 0.372 nan 8.210 nan 0.000 0.513 336 R N 5.552 126.087 120.500 0.059 0.000 2.515 336 R HA 0.779 5.408 4.340 0.483 0.000 0.291 336 R C -1.386 174.948 176.300 0.057 0.000 1.046 336 R CA -0.698 55.433 56.100 0.052 0.000 0.914 336 R CB 1.197 31.517 30.300 0.033 0.000 1.191 336 R HN 0.272 nan 8.270 nan 0.000 0.435 340 N N 2.456 121.172 118.700 0.026 0.000 2.319 340 N HA 0.334 5.363 4.740 0.483 0.000 0.305 340 N C -0.716 174.813 175.510 0.032 0.000 1.103 340 N CA -0.625 52.442 53.050 0.027 0.000 0.815 340 N CB 1.969 40.470 38.487 0.023 0.000 1.288 340 N HN 0.090 nan 8.380 nan 0.000 0.493 341 E N 0.727 120.948 120.200 0.035 0.000 2.392 341 E HA -0.030 4.609 4.350 0.483 0.000 0.264 341 E C 0.120 176.745 176.600 0.041 0.000 1.024 341 E CA -0.087 56.339 56.400 0.043 0.000 0.903 341 E CB 0.796 30.525 29.700 0.048 0.000 0.963 341 E HN 0.310 nan 8.360 nan 0.000 0.432 342 K N 1.504 121.931 120.400 0.046 0.000 2.102 342 K HA 0.127 4.737 4.320 0.483 0.000 0.206 342 K C 0.409 177.050 176.600 0.068 0.000 1.031 342 K CA 0.765 57.081 56.287 0.048 0.000 0.962 342 K CB 0.273 32.793 32.500 0.035 0.000 0.811 342 K HN 0.481 nan 8.250 nan 0.000 0.453 343 C N 0.523 119.889 119.300 0.111 0.000 3.465 343 C HA 0.436 5.186 4.460 0.483 0.000 0.193 343 C C 1.501 176.596 174.990 0.174 0.000 1.515 343 C CA -1.218 57.885 59.018 0.142 0.000 1.340 343 C CB -0.001 27.876 27.740 0.229 0.000 1.928 343 C HN 0.549 nan 8.230 nan 0.000 0.510 344 G N 2.735 111.602 108.800 0.111 0.000 2.514 344 G HA2 -0.242 4.008 3.960 0.483 0.000 0.217 344 G HA3 -0.242 4.008 3.960 0.483 0.000 0.217 344 G C 1.788 176.738 174.900 0.084 0.000 1.198 344 G CA 1.111 46.276 45.100 0.108 0.000 0.780 344 G HN 0.610 nan 8.290 nan 0.000 0.565 345 K N 0.893 121.310 120.400 0.029 0.000 2.063 345 K HA -0.086 4.524 4.320 0.483 0.000 0.208 345 K C 2.066 178.620 176.600 -0.078 0.000 1.048 345 K CA 1.550 57.830 56.287 -0.013 0.000 0.928 345 K CB -0.573 31.912 32.500 -0.025 0.000 0.713 345 K HN 0.297 nan 8.250 nan 0.000 0.442 346 E N 0.142 120.241 120.200 -0.169 0.000 2.204 346 E HA -0.059 4.580 4.350 0.483 0.000 0.195 346 E C 0.806 177.030 176.600 -0.628 0.000 0.990 346 E CA 0.913 57.045 56.400 -0.446 0.000 0.821 346 E CB -0.182 29.134 29.700 -0.641 0.000 0.750 346 E HN 0.353 nan 8.360 nan 0.000 0.477 347 F N -0.610 119.348 119.950 0.013 0.000 2.668 347 F HA 0.191 5.007 4.527 0.482 0.000 0.301 347 F C 1.379 177.226 175.800 0.078 0.000 1.106 347 F CA -0.118 57.907 58.000 0.041 0.000 1.289 347 F CB -0.009 38.985 39.000 -0.011 0.000 1.006 347 F HN -0.147 nan 8.300 nan 0.000 0.535 348 T N -0.444 114.189 114.554 0.132 0.000 2.802 348 T HA -0.302 4.337 4.350 0.483 0.000 0.269 348 T C 1.718 176.492 174.700 0.123 0.000 1.062 348 T CA 2.003 64.168 62.100 0.110 0.000 1.133 348 T CB -0.284 68.611 68.868 0.045 0.000 0.852 348 T HN 0.620 nan 8.240 nan 0.000 0.485 349 E N -0.297 119.984 120.200 0.134 0.000 2.472 349 E HA 0.144 4.784 4.350 0.483 0.000 0.196 349 E C 0.670 177.353 176.600 0.138 0.000 1.033 349 E CA -0.582 55.876 56.400 0.097 0.000 0.886 349 E CB -0.114 29.599 29.700 0.021 0.000 0.944 349 E HN 0.445 nan 8.360 nan 0.000 0.492 350 F N 0.000 120.007 119.950 0.095 0.000 2.286 350 F HA 0.000 4.816 4.527 0.482 0.000 0.279 350 F CA 0.000 58.051 58.000 0.086 0.000 1.383 350 F CB 0.000 39.066 39.000 0.109 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574