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 2bek_1_A DATA FIRST_RESID 5 DATA SEQUENCE KVRRIALANQ KGGVGKTTTA INLAAYLARL GKRVLLVDLA PQGNATSGLG DATA SEQUENCE VRAERGVYHL LQGEPLEGLV HPVDGFHLLP ATPDLVGATV ELAGAPTALR DATA SEQUENCE EALRDEGYDL VLLDAPPSLS PLTLNALAAA EGVVVPVQAE YYALEGVAGL DATA SEQUENCE LATLEEVRAG LNPRLRLLGI LVTMYDGRTL LAQQVEAQLR AHFGEKVFWT DATA SEQUENCE VIPRNVRLAE APSFGKTIAQ HAPTSPGAHA YRRLAEEVMA RVQEA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.611 176.600 0.019 0.000 0.988 5 K CA 0.000 56.297 56.287 0.017 0.000 0.838 5 K CB 0.000 32.512 32.500 0.019 0.000 1.064 6 V N 4.153 124.080 119.914 0.022 0.000 2.408 6 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 6 V C 0.800 176.911 176.094 0.028 0.000 1.047 6 V CA 0.097 62.411 62.300 0.024 0.000 0.937 6 V CB 0.962 32.801 31.823 0.027 0.000 0.999 6 V HN 0.728 nan 8.190 nan 0.000 0.472 7 R N 2.966 123.483 120.500 0.027 0.000 2.243 7 R HA 0.311 4.651 4.340 -0.000 0.000 0.193 7 R C 0.385 176.700 176.300 0.025 0.000 0.933 7 R CA -0.210 55.910 56.100 0.033 0.000 1.105 7 R CB 0.498 30.822 30.300 0.040 0.000 1.169 7 R HN 0.481 nan 8.270 nan 0.000 0.599 8 R N 1.481 121.993 120.500 0.019 0.000 2.229 8 R HA 0.424 4.764 4.340 -0.000 0.000 0.328 8 R C -0.685 175.619 176.300 0.007 0.000 1.009 8 R CA -0.100 56.005 56.100 0.008 0.000 0.864 8 R CB 1.268 31.572 30.300 0.007 0.000 1.085 8 R HN 0.020 nan 8.270 nan 0.000 0.453 9 I N 2.198 122.769 120.570 0.002 0.000 2.418 9 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 9 I C -0.107 176.010 176.117 -0.000 0.000 1.008 9 I CA -0.802 60.503 61.300 0.008 0.000 1.104 9 I CB 2.054 40.064 38.000 0.016 0.000 1.264 9 I HN 0.608 nan 8.210 nan 0.000 0.438 10 A N 7.368 130.191 122.820 0.005 0.000 2.301 10 A HA 0.722 5.042 4.320 -0.000 0.000 0.312 10 A C -0.656 176.932 177.584 0.007 0.000 1.182 10 A CA -0.483 51.554 52.037 -0.000 0.000 0.826 10 A CB 0.728 19.727 19.000 -0.002 0.000 1.134 10 A HN 0.564 nan 8.150 nan 0.000 0.501 11 L N 2.420 123.644 121.223 0.002 0.000 2.272 11 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 11 L C 0.363 177.236 176.870 0.005 0.000 1.045 11 L CA 0.231 55.076 54.840 0.009 0.000 0.842 11 L CB -0.170 41.891 42.059 0.003 0.000 1.224 11 L HN 0.837 nan 8.230 nan 0.000 0.430 12 A N 4.231 127.054 122.820 0.006 0.000 2.475 12 A HA 0.863 5.183 4.320 -0.000 0.000 0.301 12 A C -0.609 176.972 177.584 -0.006 0.000 1.059 12 A CA -0.538 51.498 52.037 -0.002 0.000 0.710 12 A CB 2.285 21.280 19.000 -0.007 0.000 1.288 12 A HN 0.587 nan 8.150 nan 0.000 0.408 13 N N 0.644 119.339 118.700 -0.009 0.000 3.270 13 N HA -0.006 4.734 4.740 -0.000 0.000 0.227 13 N C 0.139 175.641 175.510 -0.014 0.000 1.071 13 N CA 0.160 53.202 53.050 -0.014 0.000 1.073 13 N CB 1.314 39.797 38.487 -0.008 0.000 1.633 13 N HN 0.813 nan 8.380 nan 0.000 0.664 14 Q N 1.011 120.799 119.800 -0.019 0.000 2.437 14 Q HA -0.040 4.300 4.340 -0.000 0.000 0.210 14 Q C 0.051 176.036 176.000 -0.024 0.000 0.972 14 Q CA 0.784 56.574 55.803 -0.021 0.000 0.903 14 Q CB 0.114 28.838 28.738 -0.024 0.000 0.967 14 Q HN 0.258 nan 8.270 nan 0.000 0.486 15 K N 1.711 122.098 120.400 -0.022 0.000 2.368 15 K HA 0.235 4.555 4.320 -0.000 0.000 0.282 15 K C -0.172 176.422 176.600 -0.010 0.000 1.035 15 K CA 0.284 56.558 56.287 -0.022 0.000 0.973 15 K CB 0.839 33.333 32.500 -0.010 0.000 0.957 15 K HN 0.268 nan 8.250 nan 0.000 0.474 16 G N 2.005 110.796 108.800 -0.015 0.000 2.467 16 G HA2 0.411 4.370 3.960 -0.000 0.000 0.257 16 G HA3 0.411 4.370 3.960 -0.000 0.000 0.257 16 G C 0.334 175.242 174.900 0.012 0.000 1.227 16 G CA -0.292 44.805 45.100 -0.005 0.000 0.835 16 G HN 1.098 nan 8.290 nan 0.000 0.556 17 G N -0.536 108.273 108.800 0.016 0.000 2.338 17 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.296 17 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.296 17 G C 0.664 175.589 174.900 0.040 0.000 1.040 17 G CA 0.812 45.928 45.100 0.028 0.000 1.004 17 G HN 1.934 nan 8.290 nan 0.000 0.509 18 V N -3.132 116.806 119.914 0.039 0.000 3.483 18 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 18 V C 1.694 177.825 176.094 0.063 0.000 1.389 18 V CA 0.710 63.040 62.300 0.050 0.000 1.101 18 V CB 0.074 31.921 31.823 0.040 0.000 0.971 18 V HN 2.203 nan 8.190 nan 0.000 0.434 19 G N 0.895 109.732 108.800 0.062 0.000 2.134 19 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 19 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 19 G C 0.664 175.606 174.900 0.070 0.000 0.993 19 G CA 0.408 45.558 45.100 0.083 0.000 0.669 19 G HN 0.477 nan 8.290 nan 0.000 0.519 20 K N -0.299 120.126 120.400 0.042 0.000 1.991 20 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 20 K C 2.594 179.199 176.600 0.009 0.000 1.049 20 K CA 2.002 58.305 56.287 0.027 0.000 0.932 20 K CB -0.388 32.120 32.500 0.014 0.000 0.717 20 K HN 0.320 nan 8.250 nan 0.000 0.441 21 T N 0.772 115.328 114.554 0.003 0.000 2.708 21 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 21 T C 1.983 176.661 174.700 -0.037 0.000 1.037 21 T CA 1.801 63.893 62.100 -0.014 0.000 1.146 21 T CB -0.396 68.467 68.868 -0.008 0.000 0.865 21 T HN 0.282 nan 8.240 nan 0.000 0.435 22 T N 1.798 116.339 114.554 -0.021 0.000 2.720 22 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 22 T C 2.252 176.831 174.700 -0.203 0.000 1.037 22 T CA 1.659 63.722 62.100 -0.061 0.000 1.144 22 T CB -0.628 68.262 68.868 0.037 0.000 0.864 22 T HN 0.406 nan 8.240 nan 0.000 0.444 23 T N 1.771 116.280 114.554 -0.076 0.000 2.812 23 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 23 T C 2.427 177.037 174.700 -0.151 0.000 1.042 23 T CA 1.016 63.070 62.100 -0.077 0.000 1.140 23 T CB -0.504 68.450 68.868 0.142 0.000 0.870 23 T HN 0.420 nan 8.240 nan 0.000 0.445 24 A N 1.284 124.044 122.820 -0.101 0.000 1.883 24 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 24 A C 2.288 179.761 177.584 -0.186 0.000 1.186 24 A CA 1.291 53.259 52.037 -0.115 0.000 0.624 24 A CB -0.819 18.138 19.000 -0.072 0.000 0.822 24 A HN 0.498 nan 8.150 nan 0.000 0.444 25 I N -0.044 120.428 120.570 -0.163 0.000 2.142 25 I HA -0.256 3.913 4.170 -0.000 0.000 0.240 25 I C 2.053 178.032 176.117 -0.231 0.000 1.078 25 I CA 1.381 62.595 61.300 -0.144 0.000 1.343 25 I CB -0.461 37.511 38.000 -0.047 0.000 1.046 25 I HN 0.319 nan 8.210 nan 0.000 0.405 26 N N 0.711 119.212 118.700 -0.332 0.000 2.244 26 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 26 N C 1.927 177.329 175.510 -0.180 0.000 1.016 26 N CA 0.949 53.789 53.050 -0.349 0.000 0.866 26 N CB -0.228 37.794 38.487 -0.774 0.000 0.980 26 N HN 0.348 nan 8.380 nan 0.000 0.430 27 L N 0.710 121.806 121.223 -0.212 0.000 2.056 27 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 27 L C 2.178 178.959 176.870 -0.149 0.000 1.078 27 L CA 0.936 55.741 54.840 -0.058 0.000 0.749 27 L CB -0.303 41.718 42.059 -0.062 0.000 0.901 27 L HN 0.095 nan 8.230 nan 0.000 0.433 28 A N -0.258 122.347 122.820 -0.358 0.000 1.902 28 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 28 A C 2.438 179.664 177.584 -0.597 0.000 1.181 28 A CA 1.691 53.332 52.037 -0.659 0.000 0.623 28 A CB -0.746 17.467 19.000 -1.311 0.000 0.818 28 A HN 0.513 nan 8.150 nan 0.000 0.443 29 A N -1.501 121.065 122.820 -0.424 0.000 1.908 29 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 29 A C 2.068 179.492 177.584 -0.266 0.000 1.181 29 A CA 1.711 53.639 52.037 -0.181 0.000 0.627 29 A CB -0.738 18.126 19.000 -0.228 0.000 0.818 29 A HN 0.595 nan 8.150 nan 0.000 0.445 30 Y N -0.518 119.766 120.300 -0.026 0.000 2.420 30 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 30 Y C 2.061 177.960 175.900 -0.001 0.000 1.119 30 Y CA 0.596 58.702 58.100 0.009 0.000 1.229 30 Y CB -0.205 38.272 38.460 0.029 0.000 1.026 30 Y HN 0.162 nan 8.280 nan 0.000 0.554 31 L N -1.075 120.190 121.223 0.070 0.000 2.109 31 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 31 L C 2.613 179.504 176.870 0.035 0.000 1.086 31 L CA 1.053 55.916 54.840 0.037 0.000 0.760 31 L CB -0.689 41.358 42.059 -0.020 0.000 0.910 31 L HN 0.198 nan 8.230 nan 0.000 0.437 32 A N 0.171 123.002 122.820 0.019 0.000 1.933 32 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 32 A C 2.310 179.929 177.584 0.059 0.000 1.175 32 A CA 1.385 53.461 52.037 0.065 0.000 0.628 32 A CB -0.457 18.636 19.000 0.156 0.000 0.814 32 A HN 0.324 nan 8.150 nan 0.000 0.444 33 R N -0.720 119.811 120.500 0.052 0.000 2.280 33 R HA 0.136 4.476 4.340 -0.000 0.000 0.207 33 R C 1.020 177.367 176.300 0.078 0.000 1.043 33 R CA 0.485 56.622 56.100 0.061 0.000 1.006 33 R CB -0.252 30.086 30.300 0.064 0.000 0.885 33 R HN 0.470 nan 8.270 nan 0.000 0.467 34 L N -0.510 120.761 121.223 0.079 0.000 2.611 34 L HA 0.193 4.533 4.340 -0.000 0.000 0.229 34 L C 0.882 177.782 176.870 0.050 0.000 1.137 34 L CA 0.217 55.099 54.840 0.069 0.000 0.901 34 L CB 0.450 42.552 42.059 0.071 0.000 1.098 34 L HN 0.408 nan 8.230 nan 0.000 0.456 35 G N -0.055 108.772 108.800 0.045 0.000 2.132 35 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 35 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 35 G C 0.078 174.997 174.900 0.031 0.000 0.989 35 G CA -0.275 44.846 45.100 0.034 0.000 0.676 35 G HN 0.140 nan 8.290 nan 0.000 0.522 36 K N 0.284 120.706 120.400 0.038 0.000 2.110 36 K HA 0.490 4.810 4.320 -0.000 0.000 0.263 36 K C 0.571 177.200 176.600 0.048 0.000 0.975 36 K CA -0.728 55.583 56.287 0.039 0.000 0.895 36 K CB 1.084 33.607 32.500 0.039 0.000 1.060 36 K HN 0.318 nan 8.250 nan 0.000 0.448 37 R N 1.299 121.831 120.500 0.053 0.000 2.196 37 R HA 0.297 4.637 4.340 -0.000 0.000 0.340 37 R C -0.385 176.035 176.300 0.200 0.000 1.043 37 R CA -0.444 55.702 56.100 0.077 0.000 0.883 37 R CB 0.588 30.883 30.300 -0.008 0.000 1.078 37 R HN 0.195 nan 8.270 nan 0.000 0.462 38 V N 4.799 124.832 119.914 0.198 0.000 2.628 38 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 38 V C -0.639 175.505 176.094 0.084 0.000 1.045 38 V CA -0.994 61.382 62.300 0.127 0.000 0.905 38 V CB 1.918 33.724 31.823 -0.028 0.000 0.997 38 V HN 0.478 nan 8.190 nan 0.000 0.436 39 L N 5.276 126.387 121.223 -0.187 0.000 2.333 39 L HA 0.738 5.077 4.340 -0.000 0.000 0.280 39 L C -1.091 175.683 176.870 -0.159 0.000 1.004 39 L CA -0.398 54.223 54.840 -0.364 0.000 0.820 39 L CB 1.553 43.011 42.059 -1.002 0.000 1.247 39 L HN 0.626 nan 8.230 nan 0.000 0.416 40 L N 6.411 127.624 121.223 -0.017 0.000 2.305 40 L HA 0.693 5.033 4.340 -0.000 0.000 0.284 40 L C -1.253 175.621 176.870 0.006 0.000 1.013 40 L CA -0.288 54.541 54.840 -0.017 0.000 0.819 40 L CB 1.765 43.850 42.059 0.044 0.000 1.227 40 L HN 0.409 nan 8.230 nan 0.000 0.417 41 V N 4.164 124.065 119.914 -0.022 0.000 2.384 41 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 41 V C -0.583 175.512 176.094 0.001 0.000 1.020 41 V CA -0.657 61.639 62.300 -0.006 0.000 0.850 41 V CB 1.441 33.254 31.823 -0.018 0.000 0.987 41 V HN 0.711 nan 8.190 nan 0.000 0.436 42 D N 4.391 124.799 120.400 0.012 0.000 2.411 42 D HA 0.320 4.960 4.640 -0.000 0.000 0.225 42 D C 0.536 176.844 176.300 0.013 0.000 1.156 42 D CA -0.067 53.939 54.000 0.009 0.000 0.874 42 D CB 1.251 42.055 40.800 0.007 0.000 1.034 42 D HN 0.468 nan 8.370 nan 0.000 0.502 43 L N 2.152 123.380 121.223 0.008 0.000 2.607 43 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 43 L C 1.019 177.895 176.870 0.010 0.000 1.123 43 L CA -0.282 54.565 54.840 0.012 0.000 0.890 43 L CB 0.137 42.200 42.059 0.007 0.000 1.103 43 L HN 0.312 nan 8.230 nan 0.000 0.468 44 A N 0.433 123.256 122.820 0.004 0.000 2.362 44 A HA 0.397 4.717 4.320 -0.000 0.000 0.276 44 A C -1.667 175.916 177.584 -0.002 0.000 1.153 44 A CA -1.169 50.868 52.037 -0.000 0.000 0.813 44 A CB 0.355 19.353 19.000 -0.004 0.000 1.081 44 A HN -0.049 nan 8.150 nan 0.000 0.507 45 P HA -0.177 nan 4.420 nan 0.000 0.218 45 P C 1.094 178.385 177.300 -0.014 0.000 1.148 45 P CA 1.254 64.348 63.100 -0.010 0.000 0.822 45 P CB 0.227 31.919 31.700 -0.012 0.000 0.784 46 Q N -1.115 118.677 119.800 -0.013 0.000 2.170 46 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 46 Q C 1.549 177.538 176.000 -0.018 0.000 0.976 46 Q CA 1.482 57.275 55.803 -0.016 0.000 0.858 46 Q CB -1.136 27.594 28.738 -0.014 0.000 0.907 46 Q HN 0.212 nan 8.270 nan 0.000 0.433 47 G N 0.386 109.178 108.800 -0.014 0.000 2.273 47 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 47 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 47 G C 0.451 175.339 174.900 -0.021 0.000 1.047 47 G CA 0.479 45.569 45.100 -0.017 0.000 0.869 47 G HN 0.265 nan 8.290 nan 0.000 0.502 48 N N 0.461 119.151 118.700 -0.017 0.000 2.188 48 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 48 N C 2.603 178.102 175.510 -0.017 0.000 1.018 48 N CA 1.666 54.705 53.050 -0.019 0.000 0.858 48 N CB -0.508 37.969 38.487 -0.015 0.000 0.989 48 N HN 0.752 nan 8.380 nan 0.000 0.426 49 A N 0.489 123.302 122.820 -0.011 0.000 1.908 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 49 A C 2.364 179.946 177.584 -0.003 0.000 1.181 49 A CA 2.014 54.050 52.037 -0.001 0.000 0.627 49 A CB -1.057 17.947 19.000 0.006 0.000 0.818 49 A HN 0.305 nan 8.150 nan 0.000 0.445 50 T N 0.006 114.549 114.554 -0.019 0.000 2.674 50 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 50 T C 2.277 176.945 174.700 -0.054 0.000 1.039 50 T CA 1.744 63.816 62.100 -0.047 0.000 1.150 50 T CB -0.366 68.466 68.868 -0.059 0.000 0.864 50 T HN 0.496 nan 8.240 nan 0.000 0.427 51 S N 1.034 116.707 115.700 -0.045 0.000 2.382 51 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 51 S C 2.378 176.953 174.600 -0.042 0.000 1.027 51 S CA 1.074 59.246 58.200 -0.047 0.000 0.991 51 S CB -0.792 62.382 63.200 -0.043 0.000 0.823 51 S HN 0.641 nan 8.310 nan 0.000 0.469 52 G N 0.607 109.388 108.800 -0.031 0.000 2.559 52 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 52 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 52 G C 0.926 175.820 174.900 -0.009 0.000 1.126 52 G CA 0.331 45.418 45.100 -0.022 0.000 0.778 52 G HN 0.472 nan 8.290 nan 0.000 0.543 53 L N -0.046 121.167 121.223 -0.015 0.000 2.857 53 L HA 0.326 4.666 4.340 -0.000 0.000 0.249 53 L C 1.696 178.541 176.870 -0.041 0.000 1.172 53 L CA 0.186 55.015 54.840 -0.019 0.000 0.980 53 L CB 0.369 42.419 42.059 -0.016 0.000 1.299 53 L HN 0.231 nan 8.230 nan 0.000 0.535 54 G N 0.724 109.502 108.800 -0.038 0.000 2.198 54 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.260 54 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.260 54 G C -0.002 174.864 174.900 -0.057 0.000 1.025 54 G CA 0.229 45.306 45.100 -0.038 0.000 0.769 54 G HN 0.154 nan 8.290 nan 0.000 0.507 55 V N 0.075 119.934 119.914 -0.092 0.000 2.483 55 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 55 V C 0.595 176.608 176.094 -0.135 0.000 1.035 55 V CA -0.692 61.516 62.300 -0.153 0.000 0.896 55 V CB 1.891 33.534 31.823 -0.299 0.000 0.986 55 V HN 0.421 nan 8.190 nan 0.000 0.447 56 R N 3.356 123.787 120.500 -0.115 0.000 2.472 56 R HA 0.722 5.062 4.340 -0.000 0.000 0.294 56 R C -0.779 175.486 176.300 -0.057 0.000 1.243 56 R CA -0.186 55.870 56.100 -0.073 0.000 1.023 56 R CB 1.225 31.501 30.300 -0.040 0.000 1.157 56 R HN 0.854 nan 8.270 nan 0.000 0.530 57 A N 2.791 125.570 122.820 -0.068 0.000 2.354 57 A HA 0.386 4.706 4.320 -0.000 0.000 0.321 57 A C 0.159 177.751 177.584 0.014 0.000 1.125 57 A CA -0.720 51.316 52.037 -0.003 0.000 0.799 57 A CB 1.377 20.380 19.000 0.005 0.000 1.293 57 A HN 0.859 nan 8.150 nan 0.000 0.452 58 E N 0.146 120.358 120.200 0.019 0.000 2.431 58 E HA 0.184 4.534 4.350 -0.000 0.000 0.200 58 E C 0.271 176.858 176.600 -0.021 0.000 0.995 58 E CA 0.199 56.602 56.400 0.006 0.000 0.915 58 E CB 0.306 29.996 29.700 -0.016 0.000 0.930 58 E HN 0.489 nan 8.360 nan 0.000 0.496 59 R N 0.141 120.601 120.500 -0.066 0.000 2.621 59 R HA 0.716 5.056 4.340 -0.000 0.000 0.292 59 R C -0.361 176.010 176.300 0.119 0.000 0.969 59 R CA -0.396 55.568 56.100 -0.228 0.000 0.887 59 R CB 2.169 32.221 30.300 -0.413 0.000 1.180 59 R HN 0.182 nan 8.270 nan 0.000 0.450 60 G N -0.048 108.983 108.800 0.386 0.000 2.726 60 G HA2 0.102 4.062 3.960 -0.000 0.000 0.198 60 G HA3 0.102 4.062 3.960 -0.000 0.000 0.198 60 G C 0.064 175.112 174.900 0.247 0.000 1.195 60 G CA -0.225 45.027 45.100 0.253 0.000 0.951 60 G HN 0.327 nan 8.290 nan 0.000 0.532 61 V N 0.037 120.047 119.914 0.159 0.000 2.453 61 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 61 V C 2.107 178.255 176.094 0.090 0.000 1.068 61 V CA 2.884 65.246 62.300 0.105 0.000 1.070 61 V CB -0.773 31.091 31.823 0.069 0.000 0.664 61 V HN 0.592 nan 8.190 nan 0.000 0.461 62 Y N 0.530 120.820 120.300 -0.015 0.000 2.181 62 Y HA -0.252 4.297 4.550 -0.000 0.000 0.288 62 Y C 2.552 178.329 175.900 -0.205 0.000 1.146 62 Y CA 2.391 60.406 58.100 -0.142 0.000 1.164 62 Y CB -0.317 37.996 38.460 -0.245 0.000 0.982 62 Y HN 0.506 nan 8.280 nan 0.000 0.515 63 H N -0.846 118.291 119.070 0.111 0.000 2.462 63 H HA -0.112 4.444 4.556 0.000 0.000 0.292 63 H C 2.172 177.479 175.328 -0.035 0.000 1.049 63 H CA 1.361 57.430 56.048 0.035 0.000 1.334 63 H CB -0.205 29.617 29.762 0.100 0.000 1.404 63 H HN 0.411 nan 8.280 nan 0.000 0.544 64 L N 1.061 122.327 121.223 0.071 0.000 2.056 64 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 64 L C 2.189 179.033 176.870 -0.044 0.000 1.078 64 L CA 1.195 56.052 54.840 0.027 0.000 0.749 64 L CB -0.574 41.507 42.059 0.036 0.000 0.901 64 L HN 0.098 nan 8.230 nan 0.000 0.433 65 L N -0.851 120.301 121.223 -0.118 0.000 2.265 65 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 65 L C 2.360 179.110 176.870 -0.200 0.000 1.117 65 L CA 0.943 55.682 54.840 -0.168 0.000 0.782 65 L CB -0.571 41.347 42.059 -0.236 0.000 0.914 65 L HN 0.443 nan 8.230 nan 0.000 0.441 66 Q N -0.351 119.307 119.800 -0.236 0.000 2.451 66 Q HA 0.040 4.380 4.340 -0.000 0.000 0.206 66 Q C 1.447 177.403 176.000 -0.074 0.000 0.947 66 Q CA 0.697 56.391 55.803 -0.182 0.000 0.937 66 Q CB 0.473 29.101 28.738 -0.183 0.000 1.025 66 Q HN 0.636 nan 8.270 nan 0.000 0.511 67 G N 1.102 109.874 108.800 -0.047 0.000 2.192 67 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.193 67 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.193 67 G C -0.290 174.616 174.900 0.010 0.000 0.999 67 G CA -0.471 44.620 45.100 -0.015 0.000 0.659 67 G HN 0.288 nan 8.290 nan 0.000 0.503 68 E N 1.445 121.662 120.200 0.029 0.000 2.373 68 E HA 0.362 4.712 4.350 -0.000 0.000 0.267 68 E C -2.236 174.387 176.600 0.038 0.000 1.032 68 E CA -1.594 54.832 56.400 0.043 0.000 0.889 68 E CB 0.716 30.462 29.700 0.077 0.000 0.984 68 E HN 0.120 nan 8.360 nan 0.000 0.425 69 P HA -0.125 nan 4.420 nan 0.000 0.262 69 P C 0.338 177.664 177.300 0.042 0.000 1.182 69 P CA 0.045 63.164 63.100 0.032 0.000 0.761 69 P CB 0.455 32.168 31.700 0.022 0.000 0.795 70 L N 5.093 126.351 121.223 0.058 0.000 2.042 70 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 70 L C 2.013 178.930 176.870 0.078 0.000 1.076 70 L CA 1.884 56.772 54.840 0.079 0.000 0.749 70 L CB -1.123 41.005 42.059 0.115 0.000 0.893 70 L HN 0.434 nan 8.230 nan 0.000 0.432 71 E N -0.784 119.460 120.200 0.073 0.000 2.265 71 E HA -0.146 4.203 4.350 -0.000 0.000 0.196 71 E C 1.775 178.370 176.600 -0.009 0.000 0.996 71 E CA 1.240 57.670 56.400 0.049 0.000 0.832 71 E CB -0.819 28.906 29.700 0.042 0.000 0.756 71 E HN 0.568 nan 8.360 nan 0.000 0.491 72 G N 0.503 109.297 108.800 -0.009 0.000 3.042 72 G HA2 0.237 4.197 3.960 -0.000 0.000 0.212 72 G HA3 0.237 4.197 3.960 -0.000 0.000 0.212 72 G C 1.329 176.195 174.900 -0.055 0.000 1.166 72 G CA -0.197 44.879 45.100 -0.041 0.000 0.767 72 G HN 0.192 nan 8.290 nan 0.000 0.546 73 L N 0.475 121.683 121.223 -0.025 0.000 2.642 73 L HA 0.223 4.563 4.340 -0.000 0.000 0.233 73 L C 1.034 177.923 176.870 0.032 0.000 1.077 73 L CA -0.089 54.755 54.840 0.007 0.000 0.879 73 L CB 0.505 42.602 42.059 0.062 0.000 1.151 73 L HN 0.091 nan 8.230 nan 0.000 0.495 74 V N -2.651 117.250 119.914 -0.021 0.000 2.775 74 V HA 0.236 4.356 4.120 -0.000 0.000 0.299 74 V C -0.299 175.709 176.094 -0.143 0.000 1.062 74 V CA -0.316 61.971 62.300 -0.023 0.000 1.063 74 V CB 0.549 32.313 31.823 -0.098 0.000 0.994 74 V HN 0.102 nan 8.190 nan 0.000 0.483 75 H N 4.177 123.164 119.070 -0.138 0.000 2.489 75 H HA 0.471 5.027 4.556 -0.000 0.000 0.343 75 H C -2.582 172.667 175.328 -0.133 0.000 1.086 75 H CA -1.758 54.212 56.048 -0.130 0.000 1.198 75 H CB 2.517 32.232 29.762 -0.079 0.000 1.490 75 H HN 0.595 nan 8.280 nan 0.000 0.504 76 P HA 0.074 nan 4.420 nan 0.000 0.287 76 P C -0.665 176.593 177.300 -0.070 0.000 1.294 76 P CA -0.420 62.703 63.100 0.037 0.000 0.776 76 P CB 1.172 32.899 31.700 0.044 0.000 0.889 77 V N -0.503 119.261 119.914 -0.250 0.000 2.668 77 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 77 V C 0.067 175.727 176.094 -0.724 0.000 1.071 77 V CA -0.964 61.080 62.300 -0.426 0.000 0.894 77 V CB 1.433 32.989 31.823 -0.446 0.000 1.008 77 V HN 0.536 nan 8.190 nan 0.000 0.425 78 D N 3.174 123.348 120.400 -0.377 0.000 2.702 78 D HA -0.099 4.541 4.640 -0.000 0.000 0.233 78 D C 1.451 177.674 176.300 -0.128 0.000 1.164 78 D CA 2.642 56.504 54.000 -0.230 0.000 0.638 78 D CB -1.123 39.598 40.800 -0.131 0.000 1.041 78 D HN 2.388 nan 8.370 nan 0.000 0.422 79 G N -1.608 107.126 108.800 -0.111 0.000 2.199 79 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 79 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 79 G C 0.314 175.279 174.900 0.108 0.000 0.982 79 G CA 0.607 45.720 45.100 0.021 0.000 0.632 79 G HN 0.926 nan 8.290 nan 0.000 0.529 80 F N -1.186 118.782 119.950 0.030 0.000 2.740 80 F HA 0.892 5.419 4.527 0.000 0.000 0.357 80 F C 0.108 176.018 175.800 0.184 0.000 1.141 80 F CA -1.999 56.021 58.000 0.033 0.000 1.044 80 F CB 0.625 39.633 39.000 0.014 0.000 1.430 80 F HN 0.080 nan 8.300 nan 0.000 0.518 81 H N 0.137 119.409 119.070 0.337 0.000 2.492 81 H HA 0.650 5.206 4.556 -0.000 0.000 0.345 81 H C -1.559 173.894 175.328 0.208 0.000 1.136 81 H CA -1.083 55.078 56.048 0.189 0.000 1.202 81 H CB 2.511 32.416 29.762 0.237 0.000 1.524 81 H HN 0.585 nan 8.280 nan 0.000 0.506 82 L N 3.628 124.989 121.223 0.230 0.000 2.356 82 L HA 0.300 4.640 4.340 -0.000 0.000 0.277 82 L C -1.679 175.261 176.870 0.117 0.000 0.996 82 L CA -0.886 54.052 54.840 0.164 0.000 0.822 82 L CB 1.392 43.508 42.059 0.096 0.000 1.256 82 L HN 0.449 nan 8.230 nan 0.000 0.413 83 L N 8.680 129.950 121.223 0.079 0.000 2.287 83 L HA 0.643 4.983 4.340 -0.000 0.000 0.280 83 L C -2.332 174.571 176.870 0.055 0.000 1.055 83 L CA -1.990 52.894 54.840 0.074 0.000 0.863 83 L CB 0.530 42.615 42.059 0.043 0.000 1.245 83 L HN 0.489 nan 8.230 nan 0.000 0.432 84 P HA 0.178 nan 4.420 nan 0.000 0.272 84 P C -0.810 176.508 177.300 0.031 0.000 1.223 84 P CA -0.334 62.761 63.100 -0.008 0.000 0.784 84 P CB 0.963 32.594 31.700 -0.115 0.000 0.923 85 A N 2.385 125.212 122.820 0.011 0.000 2.286 85 A HA 0.671 4.991 4.320 -0.000 0.000 0.286 85 A C 0.463 178.062 177.584 0.025 0.000 1.097 85 A CA 0.001 52.053 52.037 0.026 0.000 0.821 85 A CB -0.017 18.987 19.000 0.007 0.000 1.076 85 A HN 0.695 nan 8.150 nan 0.000 0.490 86 T N -1.928 112.647 114.554 0.034 0.000 2.864 86 T HA 0.643 4.993 4.350 -0.000 0.000 0.299 86 T C -2.405 172.279 174.700 -0.026 0.000 1.166 86 T CA -1.212 60.903 62.100 0.023 0.000 1.007 86 T CB 1.695 70.618 68.868 0.092 0.000 1.219 86 T HN 0.337 nan 8.240 nan 0.000 0.506 87 P HA -0.045 nan 4.420 nan 0.000 0.226 87 P C 0.278 177.496 177.300 -0.138 0.000 1.146 87 P CA 1.046 64.103 63.100 -0.071 0.000 0.773 87 P CB -0.178 31.487 31.700 -0.058 0.000 0.772 88 D N -0.138 120.125 120.400 -0.228 0.000 2.310 88 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 88 D C 1.947 178.014 176.300 -0.389 0.000 0.965 88 D CA 0.547 54.242 54.000 -0.509 0.000 0.879 88 D CB -0.605 39.550 40.800 -1.073 0.000 0.921 88 D HN 0.205 nan 8.370 nan 0.000 0.510 89 L N 0.271 121.402 121.223 -0.152 0.000 2.362 89 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 89 L C 1.994 178.846 176.870 -0.029 0.000 1.134 89 L CA 0.314 55.139 54.840 -0.024 0.000 0.807 89 L CB -0.208 41.857 42.059 0.011 0.000 0.927 89 L HN 0.061 nan 8.230 nan 0.000 0.447 90 V N 0.145 120.021 119.914 -0.064 0.000 2.343 90 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 90 V C 2.462 178.534 176.094 -0.037 0.000 1.051 90 V CA 2.040 64.313 62.300 -0.045 0.000 1.036 90 V CB -0.920 30.871 31.823 -0.053 0.000 0.654 90 V HN 0.570 nan 8.190 nan 0.000 0.451 91 G N -1.078 107.684 108.800 -0.063 0.000 2.623 91 G HA2 0.073 4.033 3.960 -0.000 0.000 0.214 91 G HA3 0.073 4.033 3.960 -0.000 0.000 0.214 91 G C 1.629 176.550 174.900 0.036 0.000 1.138 91 G CA 0.739 45.821 45.100 -0.030 0.000 0.794 91 G HN 0.563 nan 8.290 nan 0.000 0.535 92 A N 0.644 123.505 122.820 0.068 0.000 1.968 92 A HA 0.032 4.351 4.320 -0.000 0.000 0.217 92 A C 2.468 180.094 177.584 0.069 0.000 1.169 92 A CA 2.160 54.286 52.037 0.150 0.000 0.638 92 A CB -0.783 18.347 19.000 0.217 0.000 0.812 92 A HN 0.230 nan 8.150 nan 0.000 0.446 93 T N -0.216 114.361 114.554 0.038 0.000 2.737 93 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 93 T C 1.772 176.482 174.700 0.017 0.000 1.040 93 T CA 1.822 63.934 62.100 0.020 0.000 1.142 93 T CB -0.323 68.549 68.868 0.008 0.000 0.861 93 T HN 0.200 nan 8.240 nan 0.000 0.456 94 V N 0.760 120.686 119.914 0.019 0.000 2.599 94 V HA -0.007 4.113 4.120 -0.000 0.000 0.245 94 V C 2.436 178.542 176.094 0.021 0.000 1.046 94 V CA 1.203 63.512 62.300 0.015 0.000 1.065 94 V CB -0.391 31.439 31.823 0.011 0.000 0.703 94 V HN 0.496 nan 8.190 nan 0.000 0.464 95 E N 0.524 120.747 120.200 0.037 0.000 2.072 95 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 95 E C 2.028 178.638 176.600 0.016 0.000 0.985 95 E CA 1.119 57.541 56.400 0.037 0.000 0.801 95 E CB -0.053 29.692 29.700 0.075 0.000 0.750 95 E HN 0.557 nan 8.360 nan 0.000 0.452 96 L N 0.944 122.176 121.223 0.016 0.000 2.552 96 L HA 0.118 4.458 4.340 -0.000 0.000 0.227 96 L C 0.923 177.793 176.870 0.000 0.000 1.146 96 L CA -0.172 54.669 54.840 0.002 0.000 0.858 96 L CB -0.182 41.879 42.059 0.003 0.000 0.969 96 L HN 0.063 nan 8.230 nan 0.000 0.451 97 A N 0.486 123.308 122.820 0.004 0.000 2.515 97 A HA 0.375 4.694 4.320 -0.000 0.000 0.263 97 A C 1.387 178.970 177.584 -0.001 0.000 1.096 97 A CA 0.786 52.824 52.037 0.001 0.000 0.769 97 A CB -0.378 18.623 19.000 0.002 0.000 1.040 97 A HN 0.568 nan 8.150 nan 0.000 0.505 98 G N 1.114 109.913 108.800 -0.003 0.000 2.194 98 G HA2 0.151 4.111 3.960 -0.000 0.000 0.236 98 G HA3 0.151 4.111 3.960 -0.000 0.000 0.236 98 G C 0.466 175.362 174.900 -0.006 0.000 0.987 98 G CA 0.311 45.409 45.100 -0.004 0.000 0.635 98 G HN 2.271 nan 8.290 nan 0.000 0.520 99 A N 0.699 123.515 122.820 -0.008 0.000 3.248 99 A HA 0.788 5.108 4.320 -0.000 0.000 0.315 99 A C -0.602 176.975 177.584 -0.011 0.000 0.974 99 A CA -0.121 51.910 52.037 -0.011 0.000 0.939 99 A CB 0.776 19.767 19.000 -0.016 0.000 1.061 99 A HN 0.159 nan 8.150 nan 0.000 0.481 100 P HA -0.116 nan 4.420 nan 0.000 0.225 100 P C 1.016 178.311 177.300 -0.008 0.000 1.148 100 P CA 1.668 64.764 63.100 -0.008 0.000 0.779 100 P CB -0.066 31.630 31.700 -0.006 0.000 0.780 101 T N -4.848 109.700 114.554 -0.009 0.000 3.145 101 T HA 0.503 4.853 4.350 -0.000 0.000 0.255 101 T C 1.717 176.410 174.700 -0.013 0.000 1.039 101 T CA 0.276 62.370 62.100 -0.009 0.000 0.928 101 T CB -0.319 68.544 68.868 -0.007 0.000 1.029 101 T HN -0.054 nan 8.240 nan 0.000 0.554 102 A N 1.878 124.688 122.820 -0.018 0.000 1.883 102 A HA 0.055 4.374 4.320 -0.000 0.000 0.217 102 A C 2.136 179.705 177.584 -0.026 0.000 1.186 102 A CA 1.573 53.594 52.037 -0.027 0.000 0.624 102 A CB -0.853 18.125 19.000 -0.038 0.000 0.822 102 A HN 0.502 nan 8.150 nan 0.000 0.444 103 L N -0.082 121.129 121.223 -0.020 0.000 2.027 103 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 103 L C 2.495 179.361 176.870 -0.007 0.000 1.074 103 L CA 2.417 57.248 54.840 -0.015 0.000 0.745 103 L CB -0.646 41.407 42.059 -0.010 0.000 0.898 103 L HN 0.495 nan 8.230 nan 0.000 0.433 104 R N -0.141 120.356 120.500 -0.005 0.000 2.096 104 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 104 R C 2.024 178.325 176.300 0.002 0.000 1.139 104 R CA 2.195 58.295 56.100 -0.000 0.000 0.952 104 R CB -0.354 29.946 30.300 -0.001 0.000 0.854 104 R HN 0.571 nan 8.270 nan 0.000 0.436 105 E N -0.630 119.568 120.200 -0.003 0.000 2.274 105 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 105 E C 1.499 178.098 176.600 -0.001 0.000 0.996 105 E CA 0.889 57.287 56.400 -0.003 0.000 0.840 105 E CB 0.118 29.813 29.700 -0.008 0.000 0.772 105 E HN 0.477 nan 8.360 nan 0.000 0.491 106 A N 0.610 123.427 122.820 -0.005 0.000 2.267 106 A HA 0.146 4.466 4.320 -0.000 0.000 0.213 106 A C 1.134 178.725 177.584 0.012 0.000 1.192 106 A CA -0.211 51.824 52.037 -0.002 0.000 0.851 106 A CB 0.199 19.188 19.000 -0.018 0.000 0.881 106 A HN 0.091 nan 8.150 nan 0.000 0.494 107 L N 1.878 123.110 121.223 0.015 0.000 2.384 107 L HA 0.146 4.486 4.340 -0.000 0.000 0.258 107 L C 0.183 177.081 176.870 0.047 0.000 1.266 107 L CA -0.207 54.650 54.840 0.028 0.000 1.162 107 L CB -0.127 41.943 42.059 0.020 0.000 1.375 107 L HN 0.267 nan 8.230 nan 0.000 0.420 108 R N 1.707 122.242 120.500 0.059 0.000 3.710 108 R HA 0.020 4.360 4.340 -0.000 0.000 0.201 108 R C 0.046 176.418 176.300 0.120 0.000 1.641 108 R CA -0.166 55.976 56.100 0.071 0.000 1.390 108 R CB -0.207 30.127 30.300 0.057 0.000 1.341 108 R HN 0.505 nan 8.270 nan 0.000 0.728 109 D N -0.108 120.376 120.400 0.140 0.000 2.463 109 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 109 D C 1.051 177.494 176.300 0.238 0.000 1.174 109 D CA -0.207 53.950 54.000 0.262 0.000 0.829 109 D CB 0.388 41.304 40.800 0.194 0.000 0.993 109 D HN 0.291 nan 8.370 nan 0.000 0.497 110 E N 0.701 120.976 120.200 0.125 0.000 2.331 110 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 110 E C 1.637 178.258 176.600 0.034 0.000 1.008 110 E CA 1.122 57.566 56.400 0.073 0.000 0.843 110 E CB -0.880 28.845 29.700 0.041 0.000 0.761 110 E HN 0.405 nan 8.360 nan 0.000 0.507 111 G N -0.389 108.403 108.800 -0.013 0.000 2.920 111 G HA2 0.031 3.990 3.960 -0.000 0.000 0.208 111 G HA3 0.031 3.990 3.960 -0.000 0.000 0.208 111 G C -0.227 174.450 174.900 -0.371 0.000 1.159 111 G CA -0.184 44.796 45.100 -0.199 0.000 0.784 111 G HN 0.120 nan 8.290 nan 0.000 0.535 112 Y N -0.391 119.920 120.300 0.019 0.000 2.468 112 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 112 Y C 0.818 176.722 175.900 0.007 0.000 1.021 112 Y CA -1.196 56.910 58.100 0.010 0.000 1.079 112 Y CB 1.825 40.299 38.460 0.023 0.000 1.226 112 Y HN -0.072 nan 8.280 nan 0.000 0.460 113 D N 1.337 121.830 120.400 0.154 0.000 2.137 113 D HA 0.058 4.698 4.640 -0.000 0.000 0.202 113 D C -0.157 176.196 176.300 0.089 0.000 0.970 113 D CA 1.442 55.495 54.000 0.089 0.000 0.837 113 D CB 0.489 41.325 40.800 0.060 0.000 0.981 113 D HN 0.312 nan 8.370 nan 0.000 0.475 114 L N 0.220 121.502 121.223 0.098 0.000 2.409 114 L HA 0.437 4.777 4.340 -0.000 0.000 0.262 114 L C -1.025 175.856 176.870 0.018 0.000 0.992 114 L CA -0.807 54.062 54.840 0.049 0.000 0.817 114 L CB 3.328 45.398 42.059 0.019 0.000 1.350 114 L HN -0.368 nan 8.230 nan 0.000 0.411 115 V N 3.497 123.403 119.914 -0.014 0.000 2.483 115 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 115 V C -0.366 175.692 176.094 -0.059 0.000 1.027 115 V CA -0.411 61.849 62.300 -0.067 0.000 0.855 115 V CB 2.013 33.802 31.823 -0.056 0.000 0.995 115 V HN 0.482 nan 8.190 nan 0.000 0.424 116 L N 5.835 127.007 121.223 -0.085 0.000 2.307 116 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 116 L C -0.777 176.059 176.870 -0.056 0.000 1.023 116 L CA -0.539 54.258 54.840 -0.071 0.000 0.810 116 L CB 1.645 43.640 42.059 -0.107 0.000 1.231 116 L HN 0.427 nan 8.230 nan 0.000 0.423 117 L N 2.718 123.920 121.223 -0.036 0.000 2.316 117 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 117 L C -0.652 176.206 176.870 -0.019 0.000 1.006 117 L CA -0.533 54.292 54.840 -0.025 0.000 0.836 117 L CB 1.705 43.754 42.059 -0.017 0.000 1.221 117 L HN 0.483 nan 8.230 nan 0.000 0.418 118 D N 3.151 123.541 120.400 -0.017 0.000 2.347 118 D HA 0.491 5.130 4.640 -0.000 0.000 0.235 118 D C -0.274 176.022 176.300 -0.007 0.000 1.149 118 D CA 0.049 54.041 54.000 -0.013 0.000 0.850 118 D CB 1.525 42.317 40.800 -0.014 0.000 1.061 118 D HN 0.569 nan 8.370 nan 0.000 0.487 119 A N 4.938 127.755 122.820 -0.005 0.000 2.295 119 A HA 0.714 5.033 4.320 -0.000 0.000 0.318 119 A C -2.379 175.203 177.584 -0.004 0.000 1.134 119 A CA -1.272 50.763 52.037 -0.004 0.000 0.827 119 A CB 0.893 19.890 19.000 -0.004 0.000 1.136 119 A HN 0.518 nan 8.150 nan 0.000 0.493 120 P HA 0.255 nan 4.420 nan 0.000 0.276 120 P C -2.727 174.568 177.300 -0.007 0.000 1.261 120 P CA -1.620 61.477 63.100 -0.005 0.000 0.800 120 P CB 0.201 31.898 31.700 -0.005 0.000 1.066 121 P HA 0.063 nan 4.420 nan 0.000 0.237 121 P C -0.375 176.916 177.300 -0.016 0.000 1.788 121 P CA 0.407 63.500 63.100 -0.012 0.000 1.061 121 P CB -0.542 31.151 31.700 -0.012 0.000 1.967 122 S N 1.632 117.324 115.700 -0.014 0.000 2.656 122 S HA 0.295 4.765 4.470 -0.000 0.000 0.265 122 S C -0.837 173.756 174.600 -0.013 0.000 1.132 122 S CA -0.837 57.354 58.200 -0.015 0.000 0.819 122 S CB 0.968 64.160 63.200 -0.013 0.000 1.119 122 S HN 0.093 nan 8.310 nan 0.000 0.476 123 L N 2.923 124.138 121.223 -0.013 0.000 3.141 123 L HA 0.455 4.795 4.340 -0.000 0.000 0.263 123 L C 0.683 177.548 176.870 -0.008 0.000 1.312 123 L CA 0.076 54.910 54.840 -0.011 0.000 1.012 123 L CB -0.473 41.579 42.059 -0.012 0.000 1.408 123 L HN 1.024 nan 8.230 nan 0.000 0.559 124 S N -0.722 114.973 115.700 -0.007 0.000 2.634 124 S HA 0.391 4.861 4.470 -0.000 0.000 0.261 124 S C -1.603 172.995 174.600 -0.003 0.000 1.271 124 S CA -0.779 57.418 58.200 -0.005 0.000 0.985 124 S CB 0.787 63.984 63.200 -0.003 0.000 0.968 124 S HN 0.137 nan 8.310 nan 0.000 0.568 125 P HA -0.038 nan 4.420 nan 0.000 0.218 125 P C 1.358 178.659 177.300 0.002 0.000 1.148 125 P CA 0.998 64.098 63.100 0.001 0.000 0.822 125 P CB -0.072 31.630 31.700 0.003 0.000 0.784 126 L N -1.675 119.550 121.223 0.004 0.000 2.056 126 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 126 L C 2.255 179.126 176.870 0.001 0.000 1.078 126 L CA 1.657 56.500 54.840 0.006 0.000 0.749 126 L CB -1.354 40.711 42.059 0.010 0.000 0.901 126 L HN 0.010 nan 8.230 nan 0.000 0.433 127 T N -0.036 114.517 114.554 -0.002 0.000 2.821 127 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 127 T C 1.803 176.499 174.700 -0.005 0.000 1.046 127 T CA 0.939 63.036 62.100 -0.004 0.000 1.139 127 T CB -0.151 68.713 68.868 -0.007 0.000 0.871 127 T HN 0.072 nan 8.240 nan 0.000 0.454 128 L N 2.007 123.227 121.223 -0.005 0.000 2.046 128 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 128 L C 2.068 178.935 176.870 -0.005 0.000 1.077 128 L CA 1.621 56.457 54.840 -0.006 0.000 0.747 128 L CB -0.782 41.274 42.059 -0.005 0.000 0.896 128 L HN 0.206 nan 8.230 nan 0.000 0.432 129 N N -0.604 118.094 118.700 -0.005 0.000 2.223 129 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 129 N C 1.714 177.221 175.510 -0.005 0.000 1.016 129 N CA 1.290 54.337 53.050 -0.005 0.000 0.863 129 N CB 0.031 38.514 38.487 -0.006 0.000 0.983 129 N HN 0.505 nan 8.380 nan 0.000 0.429 130 A N 1.454 124.272 122.820 -0.005 0.000 1.873 130 A HA -0.048 4.271 4.320 -0.000 0.000 0.215 130 A C 2.304 179.885 177.584 -0.005 0.000 1.186 130 A CA 0.824 52.858 52.037 -0.005 0.000 0.616 130 A CB -0.633 18.364 19.000 -0.005 0.000 0.823 130 A HN 0.176 nan 8.150 nan 0.000 0.442 131 L N -0.897 120.323 121.223 -0.006 0.000 2.141 131 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 131 L C 2.897 179.764 176.870 -0.006 0.000 1.094 131 L CA 0.949 55.785 54.840 -0.007 0.000 0.763 131 L CB -0.471 41.583 42.059 -0.009 0.000 0.908 131 L HN 0.430 nan 8.230 nan 0.000 0.437 132 A N -0.377 122.440 122.820 -0.005 0.000 2.119 132 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 132 A C 2.281 179.863 177.584 -0.003 0.000 1.152 132 A CA 1.288 53.322 52.037 -0.004 0.000 0.708 132 A CB -0.282 18.715 19.000 -0.005 0.000 0.805 132 A HN 0.377 nan 8.150 nan 0.000 0.460 133 A N -0.954 121.864 122.820 -0.002 0.000 2.140 133 A HA 0.679 4.999 4.320 -0.000 0.000 0.209 133 A C 1.342 178.927 177.584 0.001 0.000 1.181 133 A CA 0.742 52.779 52.037 -0.000 0.000 0.824 133 A CB -0.398 18.601 19.000 -0.001 0.000 0.879 133 A HN 0.788 nan 8.150 nan 0.000 0.480 134 A N -0.142 122.678 122.820 -0.000 0.000 2.287 134 A HA 0.576 4.896 4.320 -0.000 0.000 0.273 134 A C 0.503 178.088 177.584 0.003 0.000 1.091 134 A CA 0.025 52.063 52.037 0.002 0.000 0.817 134 A CB 0.416 19.416 19.000 0.000 0.000 1.069 134 A HN 0.274 nan 8.150 nan 0.000 0.492 135 E N -0.306 119.898 120.200 0.006 0.000 2.372 135 E HA 0.273 4.623 4.350 -0.000 0.000 0.201 135 E C 0.750 177.353 176.600 0.005 0.000 0.938 135 E CA 0.795 57.199 56.400 0.006 0.000 0.944 135 E CB 0.730 30.436 29.700 0.011 0.000 0.937 135 E HN 0.780 nan 8.360 nan 0.000 0.495 136 G N -0.138 108.668 108.800 0.010 0.000 2.574 136 G HA2 0.566 4.526 3.960 -0.000 0.000 0.299 136 G HA3 0.566 4.526 3.960 -0.000 0.000 0.299 136 G C -1.309 173.600 174.900 0.015 0.000 1.298 136 G CA -0.552 44.556 45.100 0.012 0.000 0.952 136 G HN -0.043 nan 8.290 nan 0.000 0.477 137 V N 0.615 120.537 119.914 0.013 0.000 2.588 137 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 137 V C -0.421 175.699 176.094 0.043 0.000 1.042 137 V CA -0.771 61.539 62.300 0.016 0.000 0.877 137 V CB 1.774 33.592 31.823 -0.008 0.000 0.996 137 V HN 0.563 nan 8.190 nan 0.000 0.425 138 V N 5.306 125.263 119.914 0.071 0.000 2.347 138 V HA 0.387 4.507 4.120 -0.000 0.000 0.280 138 V C -0.148 175.995 176.094 0.081 0.000 1.021 138 V CA -0.494 61.889 62.300 0.139 0.000 0.847 138 V CB 1.862 33.776 31.823 0.152 0.000 0.990 138 V HN 0.639 nan 8.190 nan 0.000 0.444 139 V N 8.559 128.513 119.914 0.067 0.000 2.318 139 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 139 V C -2.355 173.764 176.094 0.042 0.000 1.030 139 V CA -1.888 60.423 62.300 0.019 0.000 0.844 139 V CB 1.389 33.184 31.823 -0.048 0.000 1.015 139 V HN 0.725 nan 8.190 nan 0.000 0.460 140 P HA 0.317 nan 4.420 nan 0.000 0.281 140 P C -0.812 176.511 177.300 0.038 0.000 1.252 140 P CA -0.167 62.968 63.100 0.058 0.000 0.778 140 P CB 1.154 32.892 31.700 0.064 0.000 0.895 141 V N 3.985 123.925 119.914 0.044 0.000 2.419 141 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 141 V C 0.233 176.362 176.094 0.059 0.000 1.017 141 V CA -0.678 61.643 62.300 0.036 0.000 0.844 141 V CB 1.189 33.023 31.823 0.019 0.000 1.011 141 V HN 0.516 nan 8.190 nan 0.000 0.429 142 Q N 3.230 123.066 119.800 0.061 0.000 2.315 142 Q HA 0.298 4.637 4.340 -0.000 0.000 0.289 142 Q C 0.793 176.845 176.000 0.086 0.000 1.044 142 Q CA 0.141 55.990 55.803 0.077 0.000 0.920 142 Q CB 1.091 29.872 28.738 0.071 0.000 1.214 142 Q HN 0.943 nan 8.270 nan 0.000 0.392 143 A N 5.302 128.191 122.820 0.114 0.000 3.004 143 A HA 0.104 4.424 4.320 -0.000 0.000 0.252 143 A C -0.523 177.110 177.584 0.083 0.000 1.802 143 A CA 0.273 52.391 52.037 0.134 0.000 1.424 143 A CB -0.260 18.880 19.000 0.234 0.000 1.005 143 A HN 0.795 nan 8.150 nan 0.000 0.631 144 E N -1.750 118.491 120.200 0.068 0.000 2.459 144 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 144 E C -0.114 176.519 176.600 0.055 0.000 0.987 144 E CA -0.812 55.622 56.400 0.057 0.000 0.828 144 E CB 0.603 30.335 29.700 0.054 0.000 1.428 144 E HN 0.275 nan 8.360 nan 0.000 0.457 145 Y N 0.848 121.097 120.300 -0.084 0.000 2.114 145 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 145 Y C 1.740 177.610 175.900 -0.050 0.000 1.143 145 Y CA 1.926 59.953 58.100 -0.121 0.000 1.135 145 Y CB -0.201 38.107 38.460 -0.253 0.000 0.980 145 Y HN 0.631 nan 8.280 nan 0.000 0.499 146 Y N 0.092 120.249 120.300 -0.238 0.000 2.165 146 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 146 Y C 2.751 178.496 175.900 -0.257 0.000 1.155 146 Y CA 1.162 59.068 58.100 -0.324 0.000 1.164 146 Y CB -1.435 36.980 38.460 -0.074 0.000 0.978 146 Y HN 0.273 nan 8.280 nan 0.000 0.513 147 A N -0.361 122.469 122.820 0.017 0.000 1.902 147 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 147 A C 2.258 179.810 177.584 -0.054 0.000 1.181 147 A CA 1.560 53.595 52.037 -0.005 0.000 0.623 147 A CB -1.094 17.922 19.000 0.026 0.000 0.818 147 A HN 0.403 nan 8.150 nan 0.000 0.443 148 L N 0.094 121.266 121.223 -0.085 0.000 2.017 148 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 148 L C 2.281 179.084 176.870 -0.112 0.000 1.073 148 L CA 2.636 57.434 54.840 -0.071 0.000 0.745 148 L CB -0.624 41.404 42.059 -0.051 0.000 0.894 148 L HN 0.509 nan 8.230 nan 0.000 0.432 149 E N -0.266 119.773 120.200 -0.269 0.000 2.209 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 149 E C 1.866 178.410 176.600 -0.093 0.000 0.993 149 E CA 1.228 57.489 56.400 -0.232 0.000 0.819 149 E CB -0.267 29.155 29.700 -0.463 0.000 0.745 149 E HN 0.632 nan 8.360 nan 0.000 0.477 150 G N 0.002 108.754 108.800 -0.080 0.000 2.777 150 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.211 150 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.211 150 G C 1.663 176.542 174.900 -0.035 0.000 1.149 150 G CA 0.336 45.410 45.100 -0.044 0.000 0.785 150 G HN 0.166 nan 8.290 nan 0.000 0.536 151 V N 1.775 121.667 119.914 -0.035 0.000 2.287 151 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 151 V C 3.305 179.370 176.094 -0.050 0.000 1.053 151 V CA 2.159 64.415 62.300 -0.074 0.000 1.027 151 V CB -0.915 30.852 31.823 -0.093 0.000 0.646 151 V HN 0.439 nan 8.190 nan 0.000 0.447 152 A N 0.625 123.485 122.820 0.067 0.000 1.865 152 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 152 A C 2.446 180.055 177.584 0.041 0.000 1.191 152 A CA 2.236 54.342 52.037 0.114 0.000 0.623 152 A CB -1.389 17.695 19.000 0.140 0.000 0.826 152 A HN 0.552 nan 8.150 nan 0.000 0.444 153 G N -0.608 108.204 108.800 0.020 0.000 2.432 153 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 153 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 153 G C 1.591 176.483 174.900 -0.013 0.000 1.135 153 G CA 0.979 46.083 45.100 0.005 0.000 0.767 153 G HN 0.503 nan 8.290 nan 0.000 0.550 154 L N -0.005 121.198 121.223 -0.032 0.000 2.027 154 L HA 0.085 4.425 4.340 -0.000 0.000 0.206 154 L C 2.760 179.596 176.870 -0.057 0.000 1.074 154 L CA 0.943 55.754 54.840 -0.048 0.000 0.745 154 L CB -0.154 41.866 42.059 -0.066 0.000 0.898 154 L HN 0.175 nan 8.230 nan 0.000 0.433 155 L N -0.266 120.910 121.223 -0.078 0.000 2.131 155 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 155 L C 2.815 179.665 176.870 -0.033 0.000 1.092 155 L CA 0.994 55.786 54.840 -0.080 0.000 0.759 155 L CB -0.874 41.117 42.059 -0.114 0.000 0.903 155 L HN 0.365 nan 8.230 nan 0.000 0.435 156 A N -0.347 122.466 122.820 -0.012 0.000 1.898 156 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 156 A C 2.368 179.947 177.584 -0.008 0.000 1.181 156 A CA 2.216 54.253 52.037 0.000 0.000 0.620 156 A CB -0.803 18.203 19.000 0.011 0.000 0.819 156 A HN 0.347 nan 8.150 nan 0.000 0.442 157 T N 0.566 115.112 114.554 -0.013 0.000 2.788 157 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 157 T C 1.775 176.465 174.700 -0.017 0.000 1.044 157 T CA 1.348 63.440 62.100 -0.014 0.000 1.139 157 T CB -0.369 68.490 68.868 -0.016 0.000 0.867 157 T HN 0.373 nan 8.240 nan 0.000 0.454 158 L N 0.795 122.004 121.223 -0.025 0.000 2.083 158 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 158 L C 2.776 179.634 176.870 -0.020 0.000 1.083 158 L CA 1.328 56.152 54.840 -0.026 0.000 0.752 158 L CB -0.512 41.524 42.059 -0.039 0.000 0.899 158 L HN 0.248 nan 8.230 nan 0.000 0.433 159 E N 0.801 120.991 120.200 -0.017 0.000 2.106 159 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 159 E C 1.937 178.532 176.600 -0.008 0.000 0.984 159 E CA 1.380 57.773 56.400 -0.011 0.000 0.806 159 E CB 0.015 29.711 29.700 -0.006 0.000 0.750 159 E HN 0.407 nan 8.360 nan 0.000 0.458 160 E N -0.413 119.783 120.200 -0.007 0.000 2.077 160 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 160 E C 2.135 178.731 176.600 -0.006 0.000 0.989 160 E CA 1.441 57.838 56.400 -0.005 0.000 0.800 160 E CB -0.020 29.677 29.700 -0.005 0.000 0.746 160 E HN 0.156 nan 8.360 nan 0.000 0.452 161 V N 1.148 121.057 119.914 -0.008 0.000 2.343 161 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 161 V C 2.409 178.499 176.094 -0.007 0.000 1.051 161 V CA 1.901 64.196 62.300 -0.008 0.000 1.036 161 V CB -0.480 31.337 31.823 -0.010 0.000 0.654 161 V HN 0.200 nan 8.190 nan 0.000 0.451 162 R N 0.177 120.672 120.500 -0.008 0.000 2.148 162 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 162 R C 2.165 178.462 176.300 -0.005 0.000 1.103 162 R CA 1.258 57.354 56.100 -0.007 0.000 0.983 162 R CB -0.326 29.968 30.300 -0.010 0.000 0.874 162 R HN 0.493 nan 8.270 nan 0.000 0.451 163 A N -0.801 122.016 122.820 -0.005 0.000 2.121 163 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 163 A C 1.525 179.107 177.584 -0.003 0.000 1.154 163 A CA 1.601 53.636 52.037 -0.003 0.000 0.679 163 A CB -0.095 18.903 19.000 -0.003 0.000 0.795 163 A HN 0.588 nan 8.150 nan 0.000 0.458 164 G N -1.738 107.060 108.800 -0.003 0.000 3.320 164 G HA2 0.138 4.098 3.960 -0.000 0.000 0.180 164 G HA3 0.138 4.098 3.960 -0.000 0.000 0.180 164 G C 1.116 176.014 174.900 -0.003 0.000 1.267 164 G CA 0.408 45.506 45.100 -0.003 0.000 0.822 164 G HN 0.150 nan 8.290 nan 0.000 0.681 165 L N 0.389 121.609 121.223 -0.004 0.000 2.021 165 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 165 L C 0.468 177.336 176.870 -0.004 0.000 1.074 165 L CA 1.749 56.587 54.840 -0.004 0.000 0.760 165 L CB 0.069 42.125 42.059 -0.005 0.000 0.889 165 L HN 0.375 nan 8.230 nan 0.000 0.433 166 N N -1.597 117.101 118.700 -0.004 0.000 2.685 166 N HA 0.207 4.947 4.740 -0.000 0.000 0.252 166 N C -2.213 173.295 175.510 -0.004 0.000 1.261 166 N CA -1.496 51.552 53.050 -0.003 0.000 0.768 166 N CB 1.318 39.802 38.487 -0.004 0.000 1.304 166 N HN -0.211 nan 8.380 nan 0.000 0.536 167 P HA -0.097 nan 4.420 nan 0.000 0.221 167 P C 0.695 177.993 177.300 -0.003 0.000 1.145 167 P CA 1.054 64.152 63.100 -0.003 0.000 0.795 167 P CB 0.172 31.871 31.700 -0.002 0.000 0.775 168 R N -1.259 119.239 120.500 -0.002 0.000 2.317 168 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 168 R C 0.425 176.724 176.300 -0.003 0.000 0.914 168 R CA -0.236 55.863 56.100 -0.001 0.000 1.060 168 R CB -0.742 29.559 30.300 0.001 0.000 1.015 168 R HN 0.086 nan 8.270 nan 0.000 0.498 169 L N 3.318 124.538 121.223 -0.005 0.000 2.410 169 L HA 0.160 4.499 4.340 -0.000 0.000 0.273 169 L C -0.271 176.592 176.870 -0.012 0.000 1.144 169 L CA 0.083 54.919 54.840 -0.007 0.000 0.863 169 L CB 0.561 42.615 42.059 -0.009 0.000 1.140 169 L HN 0.288 nan 8.230 nan 0.000 0.463 170 R N 4.331 124.823 120.500 -0.014 0.000 2.725 170 R HA 0.491 4.831 4.340 -0.000 0.000 0.277 170 R C -1.428 174.854 176.300 -0.031 0.000 0.987 170 R CA -1.182 54.905 56.100 -0.023 0.000 0.901 170 R CB 1.111 31.398 30.300 -0.021 0.000 1.207 170 R HN 0.536 nan 8.270 nan 0.000 0.463 171 L N 2.990 124.183 121.223 -0.050 0.000 2.433 171 L HA 0.087 4.427 4.340 -0.000 0.000 0.275 171 L C 0.605 177.425 176.870 -0.083 0.000 1.128 171 L CA -0.195 54.602 54.840 -0.071 0.000 0.875 171 L CB 0.789 42.786 42.059 -0.103 0.000 1.171 171 L HN 0.843 nan 8.230 nan 0.000 0.463 172 L N 4.917 126.107 121.223 -0.054 0.000 2.131 172 L HA 0.499 4.839 4.340 -0.000 0.000 0.206 172 L C 0.850 177.578 176.870 -0.237 0.000 1.087 172 L CA 1.313 56.123 54.840 -0.049 0.000 0.767 172 L CB -0.493 41.615 42.059 0.082 0.000 0.917 172 L HN 0.822 nan 8.230 nan 0.000 0.441 173 G N -1.408 107.238 108.800 -0.257 0.000 2.361 173 G HA2 0.278 4.238 3.960 -0.000 0.000 0.299 173 G HA3 0.278 4.238 3.960 -0.000 0.000 0.299 173 G C -1.630 173.135 174.900 -0.224 0.000 1.544 173 G CA -0.736 43.990 45.100 -0.623 0.000 0.860 173 G HN -0.033 nan 8.290 nan 0.000 0.610 174 I N 0.723 121.147 120.570 -0.243 0.000 2.336 174 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 174 I C -0.423 175.790 176.117 0.160 0.000 0.991 174 I CA -0.730 60.540 61.300 -0.050 0.000 1.227 174 I CB 1.642 39.553 38.000 -0.149 0.000 1.366 174 I HN 0.365 nan 8.210 nan 0.000 0.466 175 L N 8.538 129.895 121.223 0.225 0.000 2.280 175 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 175 L C -0.436 176.491 176.870 0.095 0.000 1.023 175 L CA -0.367 54.606 54.840 0.221 0.000 0.819 175 L CB 1.445 43.592 42.059 0.147 0.000 1.212 175 L HN 0.269 nan 8.230 nan 0.000 0.420 176 V N 4.570 124.524 119.914 0.067 0.000 2.470 176 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 176 V C 0.702 176.821 176.094 0.042 0.000 1.040 176 V CA 0.178 62.508 62.300 0.049 0.000 1.008 176 V CB 0.580 32.409 31.823 0.011 0.000 0.990 176 V HN 0.946 nan 8.190 nan 0.000 0.477 177 T N 1.780 116.379 114.554 0.075 0.000 2.926 177 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 177 T C 0.103 174.875 174.700 0.120 0.000 1.054 177 T CA -0.907 61.240 62.100 0.079 0.000 1.015 177 T CB 1.294 70.213 68.868 0.085 0.000 1.167 177 T HN 0.513 nan 8.240 nan 0.000 0.526 178 M N 0.336 120.004 119.600 0.114 0.000 2.175 178 M HA -0.195 4.285 4.480 -0.000 0.000 0.192 178 M C -1.030 175.350 176.300 0.134 0.000 0.473 178 M CA 0.228 55.596 55.300 0.112 0.000 0.414 178 M CB -1.557 31.096 32.600 0.089 0.000 1.069 178 M HN 0.743 nan 8.290 nan 0.000 0.933 179 Y N 0.701 121.014 120.300 0.023 0.000 2.350 179 Y HA 0.406 4.956 4.550 -0.000 0.000 0.340 179 Y C -0.086 175.828 175.900 0.023 0.000 1.006 179 Y CA -0.643 57.471 58.100 0.023 0.000 1.166 179 Y CB 0.758 39.230 38.460 0.020 0.000 1.168 179 Y HN 0.179 nan 8.280 nan 0.000 0.502 180 D N 4.575 124.703 120.400 -0.453 0.000 2.472 180 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 180 D C 1.008 176.937 176.300 -0.618 0.000 1.088 180 D CA -0.122 53.669 54.000 -0.349 0.000 0.882 180 D CB 1.098 41.794 40.800 -0.173 0.000 1.037 180 D HN 0.934 nan 8.370 nan 0.000 0.520 181 G N 3.051 111.492 108.800 -0.598 0.000 2.527 181 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 181 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 181 G C 1.386 176.188 174.900 -0.163 0.000 1.117 181 G CA 0.256 45.127 45.100 -0.382 0.000 0.759 181 G HN 0.452 nan 8.290 nan 0.000 0.556 182 R N 0.019 120.436 120.500 -0.139 0.000 2.236 182 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 182 R C 0.972 177.224 176.300 -0.081 0.000 1.036 182 R CA 0.909 56.964 56.100 -0.075 0.000 1.001 182 R CB -0.021 30.249 30.300 -0.051 0.000 0.896 182 R HN 0.399 nan 8.270 nan 0.000 0.464 183 T N -1.928 112.549 114.554 -0.128 0.000 2.829 183 T HA 0.181 4.531 4.350 -0.000 0.000 0.282 183 T C 0.907 175.556 174.700 -0.085 0.000 0.990 183 T CA -0.794 61.248 62.100 -0.097 0.000 1.028 183 T CB 1.839 70.645 68.868 -0.103 0.000 0.951 183 T HN -0.076 nan 8.240 nan 0.000 0.460 184 L N 2.962 124.157 121.223 -0.046 0.000 2.131 184 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 184 L C 2.044 178.905 176.870 -0.015 0.000 1.092 184 L CA 1.454 56.281 54.840 -0.022 0.000 0.759 184 L CB -1.141 40.910 42.059 -0.013 0.000 0.903 184 L HN 0.806 nan 8.230 nan 0.000 0.435 185 L N 0.022 121.229 121.223 -0.027 0.000 1.989 185 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 185 L C 2.530 179.403 176.870 0.005 0.000 1.071 185 L CA 2.250 57.084 54.840 -0.010 0.000 0.749 185 L CB -1.223 40.825 42.059 -0.017 0.000 0.890 185 L HN 0.263 nan 8.230 nan 0.000 0.431 186 A N -1.168 121.621 122.820 -0.052 0.000 1.908 186 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 186 A C 2.181 179.842 177.584 0.128 0.000 1.181 186 A CA 1.941 53.947 52.037 -0.052 0.000 0.627 186 A CB -0.645 18.101 19.000 -0.425 0.000 0.818 186 A HN 0.697 nan 8.150 nan 0.000 0.445 187 Q N -0.778 119.068 119.800 0.077 0.000 2.050 187 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 187 Q C 2.333 178.421 176.000 0.148 0.000 0.980 187 Q CA 1.832 57.747 55.803 0.187 0.000 0.840 187 Q CB -0.227 28.573 28.738 0.103 0.000 0.898 187 Q HN 0.786 nan 8.270 nan 0.000 0.424 188 Q N -0.235 119.620 119.800 0.091 0.000 2.119 188 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 188 Q C 2.217 178.268 176.000 0.084 0.000 0.972 188 Q CA 1.268 57.115 55.803 0.074 0.000 0.847 188 Q CB 0.070 28.836 28.738 0.048 0.000 0.903 188 Q HN 0.200 nan 8.270 nan 0.000 0.433 189 V N 1.120 121.094 119.914 0.101 0.000 2.307 189 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 189 V C 2.204 178.366 176.094 0.113 0.000 1.045 189 V CA 2.127 64.487 62.300 0.100 0.000 1.024 189 V CB -0.556 31.332 31.823 0.108 0.000 0.651 189 V HN 0.429 nan 8.190 nan 0.000 0.449 190 E N 0.378 120.672 120.200 0.156 0.000 2.077 190 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 190 E C 2.212 178.868 176.600 0.093 0.000 0.989 190 E CA 1.368 57.839 56.400 0.118 0.000 0.800 190 E CB -0.226 29.528 29.700 0.090 0.000 0.746 190 E HN 0.543 nan 8.360 nan 0.000 0.452 191 A N 1.059 123.938 122.820 0.099 0.000 1.883 191 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 191 A C 2.167 179.795 177.584 0.074 0.000 1.186 191 A CA 1.899 53.985 52.037 0.081 0.000 0.624 191 A CB -0.750 18.297 19.000 0.077 0.000 0.822 191 A HN 0.454 nan 8.150 nan 0.000 0.444 192 Q N -0.525 119.314 119.800 0.064 0.000 2.119 192 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 192 Q C 1.985 178.008 176.000 0.038 0.000 0.972 192 Q CA 1.333 57.157 55.803 0.036 0.000 0.847 192 Q CB -0.239 28.476 28.738 -0.039 0.000 0.903 192 Q HN 0.683 nan 8.270 nan 0.000 0.433 193 L N -0.023 121.253 121.223 0.088 0.000 2.046 193 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 193 L C 2.605 179.588 176.870 0.188 0.000 1.077 193 L CA 1.394 56.358 54.840 0.207 0.000 0.747 193 L CB -0.301 41.871 42.059 0.188 0.000 0.896 193 L HN 0.201 nan 8.230 nan 0.000 0.432 194 R N -0.499 120.060 120.500 0.100 0.000 2.148 194 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 194 R C 2.361 178.676 176.300 0.024 0.000 1.088 194 R CA 0.987 57.118 56.100 0.053 0.000 0.985 194 R CB -0.282 30.040 30.300 0.037 0.000 0.880 194 R HN 0.328 nan 8.270 nan 0.000 0.451 195 A N 0.394 123.237 122.820 0.039 0.000 1.897 195 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 195 A C 1.479 179.009 177.584 -0.090 0.000 1.181 195 A CA 1.307 53.350 52.037 0.009 0.000 0.620 195 A CB -0.384 18.658 19.000 0.071 0.000 0.821 195 A HN 0.252 nan 8.150 nan 0.000 0.443 196 H N -2.464 116.413 119.070 -0.322 0.000 2.448 196 H HA 0.174 4.730 4.556 -0.000 0.000 0.292 196 H C 0.750 175.581 175.328 -0.828 0.000 1.035 196 H CA 1.439 57.091 56.048 -0.660 0.000 1.349 196 H CB 0.038 29.184 29.762 -1.027 0.000 1.425 196 H HN 0.551 nan 8.280 nan 0.000 0.539 197 F N -1.437 118.550 119.950 0.061 0.000 2.728 197 F HA 0.317 4.844 4.527 -0.000 0.000 0.314 197 F C 1.938 177.691 175.800 -0.077 0.000 1.094 197 F CA 0.322 58.312 58.000 -0.018 0.000 1.217 197 F CB -0.003 38.980 39.000 -0.028 0.000 1.056 197 F HN 0.227 nan 8.300 nan 0.000 0.577 198 G N 1.459 110.278 108.800 0.031 0.000 2.698 198 G HA2 -0.507 3.453 3.960 -0.000 0.000 0.346 198 G HA3 -0.507 3.453 3.960 -0.000 0.000 0.346 198 G C 1.373 176.185 174.900 -0.147 0.000 1.287 198 G CA 1.115 46.181 45.100 -0.057 0.000 0.990 198 G HN 0.405 nan 8.290 nan 0.000 0.545 199 E N 0.605 120.698 120.200 -0.179 0.000 2.284 199 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 199 E C 2.359 178.779 176.600 -0.300 0.000 1.008 199 E CA 1.715 57.950 56.400 -0.274 0.000 0.829 199 E CB -0.220 29.372 29.700 -0.181 0.000 0.744 199 E HN 0.623 nan 8.360 nan 0.000 0.491 200 K N -0.082 120.198 120.400 -0.199 0.000 2.211 200 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 200 K C 0.323 176.718 176.600 -0.341 0.000 1.050 200 K CA 0.492 56.635 56.287 -0.239 0.000 0.945 200 K CB 0.305 32.731 32.500 -0.122 0.000 0.732 200 K HN -0.007 nan 8.250 nan 0.000 0.451 201 V N 2.960 122.715 119.914 -0.265 0.000 2.455 201 V HA 0.064 4.184 4.120 -0.000 0.000 0.273 201 V C 0.233 176.139 176.094 -0.315 0.000 1.045 201 V CA -0.474 61.691 62.300 -0.226 0.000 0.976 201 V CB -0.111 31.657 31.823 -0.091 0.000 0.993 201 V HN -0.012 nan 8.190 nan 0.000 0.475 202 F N 3.472 123.324 119.950 -0.163 0.000 2.595 202 F HA 0.046 4.573 4.527 0.000 0.000 0.359 202 F C 1.131 176.871 175.800 -0.100 0.000 1.147 202 F CA 0.393 58.305 58.000 -0.145 0.000 1.341 202 F CB 0.240 39.206 39.000 -0.057 0.000 1.104 202 F HN 0.577 nan 8.300 nan 0.000 0.603 203 W N 0.306 121.713 121.300 0.179 0.000 2.381 203 W HA -0.082 4.578 4.660 -0.000 0.000 0.301 203 W C 1.080 177.610 176.519 0.018 0.000 1.205 203 W CA 0.509 57.891 57.345 0.062 0.000 1.285 203 W CB -0.501 28.984 29.460 0.042 0.000 1.133 203 W HN 0.225 nan 8.180 nan 0.000 0.521 204 T N 1.903 116.619 114.554 0.270 0.000 2.817 204 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 204 T C -0.076 174.615 174.700 -0.015 0.000 0.958 204 T CA -0.030 62.106 62.100 0.060 0.000 1.157 204 T CB 0.892 69.730 68.868 -0.050 0.000 0.898 204 T HN -0.377 nan 8.240 nan 0.000 0.536 205 V N 5.331 125.198 119.914 -0.078 0.000 2.459 205 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 205 V C 0.086 176.090 176.094 -0.151 0.000 1.029 205 V CA -1.038 61.181 62.300 -0.135 0.000 0.874 205 V CB 1.658 33.318 31.823 -0.271 0.000 0.985 205 V HN 0.704 nan 8.190 nan 0.000 0.438 206 I N 7.407 127.885 120.570 -0.152 0.000 2.312 206 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 206 I C -2.028 174.086 176.117 -0.005 0.000 1.031 206 I CA -2.530 58.656 61.300 -0.189 0.000 1.293 206 I CB 1.099 38.923 38.000 -0.293 0.000 1.403 206 I HN 0.403 nan 8.210 nan 0.000 0.484 207 P HA 0.194 nan 4.420 nan 0.000 0.277 207 P C -0.345 177.019 177.300 0.107 0.000 1.240 207 P CA -0.743 62.438 63.100 0.136 0.000 0.798 207 P CB 1.117 32.890 31.700 0.123 0.000 0.979 208 R N 2.927 123.490 120.500 0.105 0.000 2.401 208 R HA 0.192 4.532 4.340 -0.000 0.000 0.299 208 R C -0.300 176.045 176.300 0.076 0.000 1.064 208 R CA 0.013 56.161 56.100 0.080 0.000 1.000 208 R CB -0.141 30.189 30.300 0.050 0.000 0.973 208 R HN 0.524 nan 8.270 nan 0.000 0.438 209 N N 4.169 122.921 118.700 0.086 0.000 2.503 209 N HA -0.030 4.709 4.740 -0.000 0.000 0.287 209 N C 0.160 175.728 175.510 0.096 0.000 1.096 209 N CA -0.345 52.756 53.050 0.086 0.000 0.936 209 N CB 2.062 40.605 38.487 0.093 0.000 1.570 209 N HN 0.427 nan 8.380 nan 0.000 0.504 210 V N 4.971 124.937 119.914 0.086 0.000 2.568 210 V HA -0.168 3.952 4.120 -0.000 0.000 0.253 210 V C 2.226 178.395 176.094 0.124 0.000 1.072 210 V CA 1.760 64.115 62.300 0.092 0.000 1.084 210 V CB -0.340 31.530 31.823 0.078 0.000 0.676 210 V HN 0.600 nan 8.190 nan 0.000 0.469 211 R N -0.627 119.962 120.500 0.148 0.000 2.152 211 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 211 R C 2.146 178.585 176.300 0.233 0.000 1.117 211 R CA 1.358 57.594 56.100 0.227 0.000 0.981 211 R CB -0.410 30.004 30.300 0.190 0.000 0.870 211 R HN 0.455 nan 8.270 nan 0.000 0.451 212 L N 0.147 121.475 121.223 0.174 0.000 2.141 212 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 212 L C 2.516 179.451 176.870 0.107 0.000 1.094 212 L CA 1.071 56.008 54.840 0.160 0.000 0.763 212 L CB -0.359 41.809 42.059 0.182 0.000 0.908 212 L HN 0.194 nan 8.230 nan 0.000 0.437 213 A N -0.592 122.283 122.820 0.092 0.000 2.021 213 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 213 A C 2.095 179.690 177.584 0.019 0.000 1.163 213 A CA 0.760 52.827 52.037 0.050 0.000 0.676 213 A CB -0.155 18.874 19.000 0.048 0.000 0.818 213 A HN 0.386 nan 8.150 nan 0.000 0.453 214 E N 0.134 120.362 120.200 0.046 0.000 2.072 214 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 214 E C 2.341 178.853 176.600 -0.148 0.000 0.982 214 E CA 0.761 57.161 56.400 -0.000 0.000 0.803 214 E CB -0.326 29.480 29.700 0.177 0.000 0.755 214 E HN 0.569 nan 8.360 nan 0.000 0.453 215 A N 2.091 124.796 122.820 -0.191 0.000 1.896 215 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 215 A C -0.252 177.294 177.584 -0.063 0.000 1.206 215 A CA 2.025 53.935 52.037 -0.211 0.000 0.647 215 A CB -1.777 17.238 19.000 0.025 0.000 0.828 215 A HN 0.169 nan 8.150 nan 0.000 0.455 216 P HA -0.152 nan 4.420 nan 0.000 0.218 216 P C 1.784 179.025 177.300 -0.098 0.000 1.148 216 P CA 1.901 64.972 63.100 -0.049 0.000 0.822 216 P CB -0.260 31.414 31.700 -0.044 0.000 0.784 217 S N -2.058 113.525 115.700 -0.195 0.000 2.474 217 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 217 S C 1.236 175.563 174.600 -0.455 0.000 0.997 217 S CA 0.916 58.907 58.200 -0.348 0.000 0.949 217 S CB -1.364 61.541 63.200 -0.492 0.000 0.766 217 S HN 0.038 nan 8.310 nan 0.000 0.517 218 F N 1.515 121.392 119.950 -0.121 0.000 2.653 218 F HA 0.466 4.993 4.527 0.000 0.000 0.304 218 F C 1.771 177.534 175.800 -0.061 0.000 1.092 218 F CA -0.383 57.566 58.000 -0.085 0.000 1.279 218 F CB 0.033 38.973 39.000 -0.099 0.000 1.044 218 F HN 0.313 nan 8.300 nan 0.000 0.564 219 G N 1.391 110.225 108.800 0.058 0.000 2.225 219 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 219 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 219 G C 0.169 175.095 174.900 0.043 0.000 1.024 219 G CA 0.162 45.279 45.100 0.028 0.000 0.784 219 G HN 0.378 nan 8.290 nan 0.000 0.507 220 K N 0.082 120.524 120.400 0.070 0.000 2.328 220 K HA 0.657 4.977 4.320 -0.000 0.000 0.246 220 K C 0.759 177.395 176.600 0.060 0.000 0.955 220 K CA -0.260 56.066 56.287 0.066 0.000 0.817 220 K CB 1.581 34.142 32.500 0.100 0.000 1.208 220 K HN 0.256 nan 8.250 nan 0.000 0.432 221 T N -1.416 113.171 114.554 0.055 0.000 2.816 221 T HA 0.144 4.494 4.350 -0.000 0.000 0.282 221 T C 1.212 175.954 174.700 0.070 0.000 0.993 221 T CA -0.574 61.554 62.100 0.047 0.000 0.994 221 T CB 0.557 69.447 68.868 0.037 0.000 1.025 221 T HN 0.483 nan 8.240 nan 0.000 0.529 222 I N 1.199 121.811 120.570 0.071 0.000 2.493 222 I HA 0.068 4.238 4.170 -0.000 0.000 0.254 222 I C 2.499 178.684 176.117 0.114 0.000 1.160 222 I CA 1.320 62.706 61.300 0.144 0.000 1.445 222 I CB -1.051 37.065 38.000 0.193 0.000 1.086 222 I HN 0.867 nan 8.210 nan 0.000 0.433 223 A N -0.770 122.055 122.820 0.008 0.000 2.067 223 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 223 A C 2.180 179.748 177.584 -0.026 0.000 1.158 223 A CA 1.545 53.541 52.037 -0.068 0.000 0.661 223 A CB -0.407 18.327 19.000 -0.443 0.000 0.801 223 A HN 0.607 nan 8.150 nan 0.000 0.452 224 Q N -2.314 117.487 119.800 0.001 0.000 2.226 224 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 224 Q C 2.048 178.066 176.000 0.030 0.000 0.945 224 Q CA 1.073 56.882 55.803 0.009 0.000 0.861 224 Q CB -0.168 28.580 28.738 0.016 0.000 0.953 224 Q HN 0.858 nan 8.270 nan 0.000 0.490 225 H N 0.238 119.289 119.070 -0.032 0.000 2.333 225 H HA 0.148 4.704 4.556 -0.000 0.000 0.302 225 H C -0.206 175.094 175.328 -0.047 0.000 1.075 225 H CA 1.498 57.514 56.048 -0.054 0.000 1.348 225 H CB 0.332 30.097 29.762 0.005 0.000 1.393 225 H HN 0.154 nan 8.280 nan 0.000 0.509 226 A N 0.382 123.138 122.820 -0.107 0.000 3.300 226 A HA 0.280 4.599 4.320 -0.000 0.000 0.300 226 A C -2.059 175.494 177.584 -0.052 0.000 1.099 226 A CA -0.775 51.171 52.037 -0.152 0.000 0.846 226 A CB 0.459 19.369 19.000 -0.151 0.000 1.255 226 A HN 0.295 nan 8.150 nan 0.000 0.519 227 P HA -0.144 nan 4.420 nan 0.000 0.223 227 P C 1.003 178.222 177.300 -0.134 0.000 1.144 227 P CA 1.991 65.082 63.100 -0.014 0.000 0.783 227 P CB -0.049 31.657 31.700 0.010 0.000 0.771 228 T N -4.517 109.942 114.554 -0.159 0.000 3.129 228 T HA 0.181 4.531 4.350 -0.000 0.000 0.267 228 T C 0.763 175.328 174.700 -0.226 0.000 1.018 228 T CA -0.336 61.619 62.100 -0.241 0.000 0.903 228 T CB -0.522 68.346 68.868 0.001 0.000 1.067 228 T HN 0.124 nan 8.240 nan 0.000 0.549 229 S N 1.468 117.061 115.700 -0.178 0.000 2.614 229 S HA 0.376 4.846 4.470 -0.000 0.000 0.265 229 S C -1.747 172.840 174.600 -0.020 0.000 1.303 229 S CA -1.050 57.121 58.200 -0.047 0.000 1.000 229 S CB 1.113 64.313 63.200 -0.000 0.000 0.935 229 S HN -0.066 nan 8.310 nan 0.000 0.551 230 P HA -0.023 nan 4.420 nan 0.000 0.216 230 P C 1.707 179.056 177.300 0.082 0.000 1.153 230 P CA 1.727 64.900 63.100 0.122 0.000 0.858 230 P CB -0.464 31.294 31.700 0.098 0.000 0.789 231 G N -0.282 108.568 108.800 0.083 0.000 2.408 231 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 231 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 231 G C 1.625 176.622 174.900 0.162 0.000 1.150 231 G CA 0.880 46.052 45.100 0.121 0.000 0.776 231 G HN 0.321 nan 8.290 nan 0.000 0.542 232 A N 0.369 123.247 122.820 0.097 0.000 1.873 232 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 232 A C 2.192 179.704 177.584 -0.120 0.000 1.186 232 A CA 1.667 53.757 52.037 0.090 0.000 0.616 232 A CB -0.704 18.310 19.000 0.023 0.000 0.823 232 A HN 0.408 nan 8.150 nan 0.000 0.442 233 H N -0.215 118.832 119.070 -0.039 0.000 2.387 233 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 233 H C 2.547 177.770 175.328 -0.174 0.000 1.090 233 H CA 1.376 57.356 56.048 -0.113 0.000 1.332 233 H CB -0.609 29.118 29.762 -0.058 0.000 1.386 233 H HN 0.522 nan 8.280 nan 0.000 0.516 234 A N 0.610 123.410 122.820 -0.033 0.000 1.877 234 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 234 A C 2.073 179.493 177.584 -0.273 0.000 1.186 234 A CA 1.307 53.244 52.037 -0.166 0.000 0.620 234 A CB -0.966 17.898 19.000 -0.226 0.000 0.822 234 A HN 0.318 nan 8.150 nan 0.000 0.443 235 Y N -0.363 119.835 120.300 -0.170 0.000 2.352 235 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 235 Y C 2.508 178.131 175.900 -0.462 0.000 1.136 235 Y CA 1.402 59.383 58.100 -0.199 0.000 1.227 235 Y CB -0.267 38.197 38.460 0.007 0.000 0.991 235 Y HN 0.339 nan 8.280 nan 0.000 0.545 236 R N 0.457 120.521 120.500 -0.727 0.000 2.075 236 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 236 R C 2.164 178.304 176.300 -0.267 0.000 1.126 236 R CA 1.245 56.855 56.100 -0.816 0.000 0.963 236 R CB -0.059 29.806 30.300 -0.724 0.000 0.858 236 R HN 0.228 nan 8.270 nan 0.000 0.435 237 R N 0.254 120.640 120.500 -0.190 0.000 2.115 237 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 237 R C 2.295 178.543 176.300 -0.087 0.000 1.111 237 R CA 1.021 57.062 56.100 -0.100 0.000 0.976 237 R CB -0.369 29.883 30.300 -0.080 0.000 0.870 237 R HN 0.197 nan 8.270 nan 0.000 0.445 238 L N 0.864 122.006 121.223 -0.134 0.000 2.056 238 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 238 L C 2.251 179.051 176.870 -0.116 0.000 1.078 238 L CA 1.838 56.572 54.840 -0.176 0.000 0.749 238 L CB -0.651 41.278 42.059 -0.217 0.000 0.901 238 L HN 0.092 nan 8.230 nan 0.000 0.433 239 A N -0.676 122.123 122.820 -0.036 0.000 1.908 239 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 239 A C 2.336 179.932 177.584 0.019 0.000 1.181 239 A CA 1.955 54.003 52.037 0.019 0.000 0.627 239 A CB -0.780 18.283 19.000 0.104 0.000 0.818 239 A HN 0.648 nan 8.150 nan 0.000 0.445 240 E N -0.499 119.709 120.200 0.014 0.000 2.072 240 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 240 E C 2.001 178.635 176.600 0.057 0.000 0.985 240 E CA 1.260 57.680 56.400 0.034 0.000 0.801 240 E CB -0.154 29.561 29.700 0.024 0.000 0.750 240 E HN 0.735 nan 8.360 nan 0.000 0.452 241 E N -0.307 119.927 120.200 0.057 0.000 2.106 241 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 241 E C 2.112 178.818 176.600 0.177 0.000 0.984 241 E CA 1.007 57.491 56.400 0.140 0.000 0.806 241 E CB 0.237 30.044 29.700 0.178 0.000 0.750 241 E HN 0.161 nan 8.360 nan 0.000 0.458 242 V N 1.138 121.103 119.914 0.085 0.000 2.295 242 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 242 V C 2.388 178.549 176.094 0.112 0.000 1.049 242 V CA 1.339 63.714 62.300 0.125 0.000 1.024 242 V CB -0.329 31.505 31.823 0.018 0.000 0.648 242 V HN 0.376 nan 8.190 nan 0.000 0.447 243 M N -0.229 119.417 119.600 0.076 0.000 2.159 243 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 243 M C 2.378 178.722 176.300 0.073 0.000 1.063 243 M CA 2.112 57.452 55.300 0.066 0.000 1.110 243 M CB -1.567 31.066 32.600 0.054 0.000 1.374 243 M HN 0.406 nan 8.290 nan 0.000 0.411 244 A N 0.100 122.973 122.820 0.088 0.000 1.902 244 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 244 A C 2.357 179.992 177.584 0.084 0.000 1.181 244 A CA 1.452 53.541 52.037 0.087 0.000 0.623 244 A CB -0.513 18.551 19.000 0.106 0.000 0.818 244 A HN 0.474 nan 8.150 nan 0.000 0.443 245 R N -0.802 119.763 120.500 0.108 0.000 2.119 245 R HA -0.006 4.333 4.340 -0.000 0.000 0.222 245 R C 1.994 178.331 176.300 0.061 0.000 1.088 245 R CA 1.176 57.325 56.100 0.081 0.000 0.984 245 R CB -0.453 29.910 30.300 0.106 0.000 0.884 245 R HN 0.399 nan 8.270 nan 0.000 0.447 246 V N 1.584 121.540 119.914 0.071 0.000 2.343 246 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 246 V C 2.288 178.406 176.094 0.040 0.000 1.051 246 V CA 1.725 64.057 62.300 0.053 0.000 1.036 246 V CB -0.455 31.400 31.823 0.054 0.000 0.654 246 V HN 0.359 nan 8.190 nan 0.000 0.451 247 Q N -0.427 119.398 119.800 0.043 0.000 2.119 247 Q HA -0.251 4.089 4.340 -0.000 0.000 0.201 247 Q C 2.302 178.319 176.000 0.029 0.000 0.972 247 Q CA 1.793 57.617 55.803 0.035 0.000 0.847 247 Q CB -0.107 28.653 28.738 0.037 0.000 0.903 247 Q HN 0.773 nan 8.270 nan 0.000 0.433 248 E N 0.016 120.234 120.200 0.030 0.000 2.015 248 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 248 E C 0.140 176.748 176.600 0.014 0.000 0.991 248 E CA 0.942 57.355 56.400 0.021 0.000 0.802 248 E CB 0.269 29.981 29.700 0.020 0.000 0.759 248 E HN 0.232 nan 8.360 nan 0.000 0.447 249 A N 0.000 122.828 122.820 0.013 0.000 2.254 249 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 249 A CA 0.000 nan 52.037 nan 0.000 0.836 249 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486