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 1bgg_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQEGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKES YYWYRNVVSN NWLETRR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.479 174.700 -0.369 0.000 1.109 2 T CA 0.000 61.935 62.100 -0.274 0.000 1.349 2 T CB 0.000 68.628 68.868 -0.400 0.000 0.612 3 I N 2.818 123.083 120.570 -0.509 0.000 2.336 3 I HA 0.508 4.678 4.170 0.000 0.000 0.292 3 I C -1.014 174.707 176.117 -0.660 0.000 0.991 3 I CA -0.722 60.377 61.300 -0.336 0.000 1.227 3 I CB 0.929 38.786 38.000 -0.238 0.000 1.366 3 I HN 0.557 nan 8.210 nan 0.000 0.466 4 F N 4.812 124.695 119.950 -0.111 0.000 2.366 4 F HA 0.333 4.860 4.527 0.000 0.000 0.366 4 F C 0.256 176.019 175.800 -0.061 0.000 1.096 4 F CA -0.789 56.949 58.000 -0.437 0.000 1.060 4 F CB 1.151 39.853 39.000 -0.496 0.000 1.282 4 F HN 0.380 nan 8.300 nan 0.000 0.450 5 Q N 2.886 122.729 119.800 0.071 0.000 2.267 5 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 5 Q C -1.426 174.714 176.000 0.233 0.000 0.923 5 Q CA 0.006 55.959 55.803 0.251 0.000 0.925 5 Q CB 0.644 29.436 28.738 0.090 0.000 1.195 5 Q HN 0.450 nan 8.270 nan 0.000 0.417 6 F N 4.402 124.523 119.950 0.284 0.000 2.403 6 F HA 0.514 5.041 4.527 0.000 0.000 0.326 6 F C -1.686 174.188 175.800 0.123 0.000 1.081 6 F CA -2.283 55.794 58.000 0.128 0.000 1.041 6 F CB 0.937 39.948 39.000 0.018 0.000 1.234 6 F HN 0.572 nan 8.300 nan 0.000 0.503 7 P HA 0.006 nan 4.420 nan 0.000 0.269 7 P C 0.176 177.640 177.300 0.272 0.000 1.209 7 P CA 0.028 63.255 63.100 0.212 0.000 0.776 7 P CB 0.671 32.489 31.700 0.197 0.000 0.876 8 Q N 2.095 122.019 119.800 0.207 0.000 2.133 8 Q HA -0.234 4.106 4.340 0.000 0.000 0.208 8 Q C 0.580 176.703 176.000 0.205 0.000 0.991 8 Q CA 2.052 57.973 55.803 0.196 0.000 0.867 8 Q CB -0.517 28.305 28.738 0.140 0.000 0.911 8 Q HN 0.405 nan 8.270 nan 0.000 0.417 9 D N -0.674 119.838 120.400 0.186 0.000 2.427 9 D HA 0.040 4.680 4.640 0.000 0.000 0.224 9 D C -0.711 175.682 176.300 0.154 0.000 1.157 9 D CA -0.195 53.900 54.000 0.158 0.000 0.828 9 D CB -0.376 40.495 40.800 0.117 0.000 0.974 9 D HN 0.161 nan 8.370 nan 0.000 0.498 10 F N 1.824 121.794 119.950 0.033 0.000 2.578 10 F HA 0.075 4.602 4.527 0.000 0.000 0.376 10 F C 0.542 176.226 175.800 -0.194 0.000 1.085 10 F CA -0.178 57.754 58.000 -0.113 0.000 1.260 10 F CB 0.600 39.496 39.000 -0.175 0.000 1.095 10 F HN -0.172 nan 8.300 nan 0.000 0.573 11 M N 7.598 126.744 119.600 -0.756 0.000 2.077 11 M HA 0.222 4.702 4.480 0.000 0.000 0.348 11 M C -1.637 174.347 176.300 -0.527 0.000 1.252 11 M CA -0.182 54.867 55.300 -0.418 0.000 1.096 11 M CB 0.339 32.838 32.600 -0.167 0.000 1.568 11 M HN 0.640 nan 8.290 nan 0.000 0.456 12 W N 4.011 125.280 121.300 -0.051 0.000 2.417 12 W HA 0.704 5.364 4.660 0.000 0.000 0.317 12 W C 0.374 176.931 176.519 0.063 0.000 1.121 12 W CA -0.187 57.184 57.345 0.043 0.000 1.208 12 W CB 1.715 31.147 29.460 -0.046 0.000 1.253 12 W HN 0.785 nan 8.180 nan 0.000 0.533 13 G N 0.556 109.617 108.800 0.435 0.000 2.619 13 G HA2 0.658 4.618 3.960 0.000 0.000 0.305 13 G HA3 0.658 4.618 3.960 0.000 0.000 0.305 13 G C -1.084 174.031 174.900 0.358 0.000 1.330 13 G CA -0.665 44.622 45.100 0.312 0.000 0.789 13 G HN 0.448 nan 8.290 nan 0.000 0.487 14 T N -3.142 111.572 114.554 0.267 0.000 2.865 14 T HA 0.906 5.256 4.350 0.000 0.000 0.294 14 T C -0.489 174.295 174.700 0.141 0.000 1.119 14 T CA -0.045 62.172 62.100 0.195 0.000 1.007 14 T CB 1.800 70.789 68.868 0.202 0.000 1.225 14 T HN 2.162 nan 8.240 nan 0.000 0.515 15 A N 0.740 123.573 122.820 0.022 0.000 2.539 15 A HA 0.980 5.301 4.320 0.000 0.000 0.296 15 A C -0.055 177.370 177.584 -0.264 0.000 1.073 15 A CA -0.485 51.534 52.037 -0.031 0.000 0.700 15 A CB 1.533 20.622 19.000 0.148 0.000 1.296 15 A HN 1.717 nan 8.150 nan 0.000 0.405 16 T N -2.046 112.440 114.554 -0.113 0.000 2.754 16 T HA 0.910 5.260 4.350 0.000 0.000 0.296 16 T C -0.475 174.286 174.700 0.102 0.000 1.205 16 T CA -0.172 61.848 62.100 -0.133 0.000 1.009 16 T CB 1.439 70.323 68.868 0.027 0.000 1.368 16 T HN 2.310 nan 8.240 nan 0.000 0.509 17 A N -0.336 122.506 122.820 0.037 0.000 2.449 17 A HA 0.894 5.214 4.320 0.000 0.000 0.302 17 A C 1.195 178.757 177.584 -0.036 0.000 1.048 17 A CA -0.369 51.549 52.037 -0.199 0.000 0.708 17 A CB 1.122 19.632 19.000 -0.817 0.000 1.274 17 A HN 1.602 nan 8.150 nan 0.000 0.410 18 A N 0.896 123.766 122.820 0.084 0.000 1.869 18 A HA -0.189 4.131 4.320 0.000 0.000 0.218 18 A C 1.827 179.494 177.584 0.139 0.000 1.203 18 A CA 2.436 54.600 52.037 0.212 0.000 0.638 18 A CB -1.162 18.041 19.000 0.338 0.000 0.831 18 A HN 1.509 nan 8.150 nan 0.000 0.450 19 Y N 0.718 121.028 120.300 0.017 0.000 2.403 19 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 19 Y C 2.423 178.202 175.900 -0.201 0.000 1.143 19 Y CA 1.949 60.021 58.100 -0.047 0.000 1.257 19 Y CB -0.225 38.263 38.460 0.047 0.000 0.984 19 Y HN 0.495 nan 8.280 nan 0.000 0.550 20 Q N -0.658 118.941 119.800 -0.335 0.000 2.269 20 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 20 Q C 1.841 177.748 176.000 -0.155 0.000 0.946 20 Q CA 1.624 57.205 55.803 -0.370 0.000 0.877 20 Q CB 0.180 28.655 28.738 -0.440 0.000 0.963 20 Q HN 0.752 nan 8.270 nan 0.000 0.472 21 I N -3.632 116.893 120.570 -0.075 0.000 4.433 21 I HA 0.224 4.394 4.170 0.000 0.000 0.322 21 I C -0.045 176.099 176.117 0.045 0.000 1.284 21 I CA -0.298 61.018 61.300 0.028 0.000 1.269 21 I CB 0.422 38.467 38.000 0.076 0.000 1.219 21 I HN -0.210 nan 8.210 nan 0.000 0.436 22 E N 3.055 123.279 120.200 0.040 0.000 2.324 22 E HA 0.364 4.714 4.350 0.000 0.000 0.271 22 E C 0.089 176.673 176.600 -0.027 0.000 1.028 22 E CA -0.109 56.322 56.400 0.051 0.000 0.890 22 E CB 1.029 30.779 29.700 0.084 0.000 1.004 22 E HN 0.495 nan 8.360 nan 0.000 0.431 23 G N 2.167 110.966 108.800 -0.001 0.000 3.288 23 G HA2 0.478 4.438 3.960 0.000 0.000 0.337 23 G HA3 0.478 4.438 3.960 0.000 0.000 0.337 23 G C -0.101 174.785 174.900 -0.024 0.000 1.142 23 G CA -0.245 44.853 45.100 -0.003 0.000 1.304 23 G HN 0.481 nan 8.290 nan 0.000 0.475 24 A N 1.956 124.720 122.820 -0.094 0.000 2.883 24 A HA 0.304 4.624 4.320 0.000 0.000 0.238 24 A C 0.350 177.834 177.584 -0.167 0.000 1.307 24 A CA -0.289 51.646 52.037 -0.171 0.000 1.267 24 A CB -0.997 17.661 19.000 -0.569 0.000 1.294 24 A HN 1.079 nan 8.150 nan 0.000 0.834 25 Y N -0.253 119.971 120.300 -0.126 0.000 2.384 25 Y HA -0.064 4.487 4.550 0.000 0.000 0.289 25 Y C 1.295 177.172 175.900 -0.038 0.000 1.152 25 Y CA 2.400 60.475 58.100 -0.042 0.000 1.258 25 Y CB -0.091 38.412 38.460 0.072 0.000 0.979 25 Y HN 0.471 nan 8.280 nan 0.000 0.549 26 Q N 0.293 119.745 119.800 -0.580 0.000 2.189 26 Q HA 0.138 4.478 4.340 0.000 0.000 0.223 26 Q C -0.171 175.662 176.000 -0.278 0.000 0.828 26 Q CA -0.167 55.333 55.803 -0.506 0.000 0.967 26 Q CB 0.712 29.060 28.738 -0.650 0.000 1.139 26 Q HN 0.533 nan 8.270 nan 0.000 0.497 27 E N 1.343 121.380 120.200 -0.272 0.000 2.366 27 E HA -0.023 4.327 4.350 0.000 0.000 0.266 27 E C -0.621 175.858 176.600 -0.200 0.000 1.051 27 E CA -0.180 56.089 56.400 -0.219 0.000 0.884 27 E CB 0.499 30.046 29.700 -0.256 0.000 1.006 27 E HN 0.078 nan 8.360 nan 0.000 0.417 28 D N 2.813 123.172 120.400 -0.069 0.000 2.708 28 D HA -0.208 4.432 4.640 0.000 0.000 0.236 28 D C 0.617 176.913 176.300 -0.008 0.000 1.146 28 D CA 1.389 55.390 54.000 0.002 0.000 0.662 28 D CB -1.594 39.261 40.800 0.091 0.000 1.059 28 D HN 0.876 nan 8.370 nan 0.000 0.428 29 G N -0.025 108.757 108.800 -0.030 0.000 2.155 29 G HA2 -0.429 3.531 3.960 0.000 0.000 0.257 29 G HA3 -0.429 3.531 3.960 0.000 0.000 0.257 29 G C 0.420 175.309 174.900 -0.018 0.000 0.983 29 G CA 0.534 45.624 45.100 -0.017 0.000 0.676 29 G HN 0.703 nan 8.290 nan 0.000 0.528 30 R N 0.763 121.233 120.500 -0.050 0.000 2.522 30 R HA 0.413 4.753 4.340 0.000 0.000 0.284 30 R C 1.104 177.392 176.300 -0.019 0.000 1.032 30 R CA 0.623 56.709 56.100 -0.024 0.000 1.049 30 R CB -0.045 30.216 30.300 -0.064 0.000 0.956 30 R HN 0.344 nan 8.270 nan 0.000 0.422 31 G N 3.526 112.335 108.800 0.015 0.000 2.502 31 G HA2 0.376 4.336 3.960 0.000 0.000 0.305 31 G HA3 0.376 4.336 3.960 0.000 0.000 0.305 31 G C -0.414 174.504 174.900 0.029 0.000 1.190 31 G CA -0.924 44.180 45.100 0.007 0.000 0.933 31 G HN 0.516 nan 8.290 nan 0.000 0.503 32 L N 0.702 121.943 121.223 0.031 0.000 2.417 32 L HA 0.380 4.720 4.340 0.000 0.000 0.268 32 L C 1.084 177.962 176.870 0.012 0.000 1.158 32 L CA -0.425 54.454 54.840 0.066 0.000 0.819 32 L CB 1.328 43.437 42.059 0.084 0.000 1.112 32 L HN 0.650 nan 8.230 nan 0.000 0.458 33 S N 1.890 117.601 115.700 0.019 0.000 2.718 33 S HA 0.418 4.888 4.470 0.000 0.000 0.300 33 S C 1.038 175.616 174.600 -0.037 0.000 1.117 33 S CA -0.867 57.324 58.200 -0.015 0.000 1.002 33 S CB 1.283 64.501 63.200 0.030 0.000 1.092 33 S HN 0.621 nan 8.310 nan 0.000 0.542 34 I N -2.815 117.729 120.570 -0.044 0.000 2.567 34 I HA 0.029 4.199 4.170 0.000 0.000 0.257 34 I C 1.626 177.642 176.117 -0.169 0.000 1.184 34 I CA 0.931 62.165 61.300 -0.109 0.000 1.451 34 I CB -0.381 37.532 38.000 -0.146 0.000 1.089 34 I HN 0.637 nan 8.210 nan 0.000 0.441 35 W N 2.158 123.363 121.300 -0.159 0.000 2.476 35 W HA -0.032 4.628 4.660 0.000 0.000 0.281 35 W C 1.952 178.274 176.519 -0.329 0.000 1.230 35 W CA 1.102 58.320 57.345 -0.211 0.000 1.287 35 W CB -0.053 29.191 29.460 -0.361 0.000 1.108 35 W HN 0.161 nan 8.180 nan 0.000 0.567 36 D N -0.965 119.313 120.400 -0.203 0.000 2.097 36 D HA -0.179 4.461 4.640 0.000 0.000 0.197 36 D C 2.112 178.179 176.300 -0.389 0.000 0.984 36 D CA 2.219 56.040 54.000 -0.297 0.000 0.826 36 D CB -0.633 40.132 40.800 -0.059 0.000 0.973 36 D HN -0.086 nan 8.370 nan 0.000 0.460 37 T N 0.213 114.695 114.554 -0.119 0.000 2.684 37 T HA -0.198 4.152 4.350 0.000 0.000 0.267 37 T C 1.631 176.342 174.700 0.018 0.000 1.036 37 T CA 0.850 62.940 62.100 -0.017 0.000 1.148 37 T CB -0.522 68.345 68.868 -0.001 0.000 0.863 37 T HN 0.088 nan 8.240 nan 0.000 0.436 38 F N 2.082 121.920 119.950 -0.187 0.000 2.075 38 F HA 0.003 4.530 4.527 0.000 0.000 0.297 38 F C 2.515 178.295 175.800 -0.033 0.000 1.113 38 F CA 0.989 58.869 58.000 -0.200 0.000 1.218 38 F CB -0.787 37.898 39.000 -0.525 0.000 0.984 38 F HN 0.145 nan 8.300 nan 0.000 0.472 39 A N -1.241 121.664 122.820 0.142 0.000 2.015 39 A HA -0.196 4.124 4.320 0.000 0.000 0.219 39 A C 1.613 179.273 177.584 0.128 0.000 1.163 39 A CA 1.588 53.737 52.037 0.187 0.000 0.646 39 A CB -1.042 18.149 19.000 0.318 0.000 0.806 39 A HN 0.558 nan 8.150 nan 0.000 0.448 40 H N -0.101 118.997 119.070 0.046 0.000 2.547 40 H HA 0.126 4.682 4.556 0.000 0.000 0.266 40 H C -0.182 175.131 175.328 -0.025 0.000 0.988 40 H CA 0.545 56.599 56.048 0.010 0.000 1.147 40 H CB -0.375 29.403 29.762 0.027 0.000 1.365 40 H HN 0.255 nan 8.280 nan 0.000 0.589 41 T N 3.245 117.816 114.554 0.027 0.000 2.744 41 T HA 0.262 4.612 4.350 0.000 0.000 0.291 41 T C -2.390 172.262 174.700 -0.080 0.000 0.957 41 T CA -1.500 60.571 62.100 -0.048 0.000 1.002 41 T CB 1.798 70.591 68.868 -0.126 0.000 0.919 41 T HN -0.019 nan 8.240 nan 0.000 0.468 42 P HA 0.223 nan 4.420 nan 0.000 0.265 42 P C 1.103 178.361 177.300 -0.071 0.000 1.193 42 P CA 0.885 63.957 63.100 -0.048 0.000 0.765 42 P CB 0.327 32.008 31.700 -0.032 0.000 0.823 43 G N 2.574 111.336 108.800 -0.063 0.000 2.199 43 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 43 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 43 G C 1.208 176.055 174.900 -0.088 0.000 0.982 43 G CA 0.054 45.122 45.100 -0.054 0.000 0.632 43 G HN 0.457 nan 8.290 nan 0.000 0.529 44 K N -0.341 119.934 120.400 -0.208 0.000 2.211 44 K HA 0.393 4.713 4.320 0.000 0.000 0.201 44 K C 0.985 177.490 176.600 -0.158 0.000 1.052 44 K CA 0.901 56.933 56.287 -0.425 0.000 0.973 44 K CB 0.343 32.126 32.500 -1.195 0.000 0.766 44 K HN 0.443 nan 8.250 nan 0.000 0.466 45 V N 1.739 121.649 119.914 -0.006 0.000 2.735 45 V HA 0.227 4.347 4.120 0.000 0.000 0.310 45 V C -0.568 175.640 176.094 0.190 0.000 1.061 45 V CA -1.316 61.110 62.300 0.210 0.000 0.913 45 V CB 1.790 33.834 31.823 0.370 0.000 1.005 45 V HN 0.108 nan 8.190 nan 0.000 0.428 46 F N 5.092 125.109 119.950 0.113 0.000 2.612 46 F HA 0.041 4.568 4.527 0.000 0.000 0.389 46 F C 1.468 177.323 175.800 0.092 0.000 1.055 46 F CA 1.534 59.586 58.000 0.085 0.000 1.232 46 F CB -0.353 38.688 39.000 0.069 0.000 1.044 46 F HN 0.881 nan 8.300 nan 0.000 0.560 47 N N 3.505 121.712 118.700 -0.822 0.000 2.778 47 N HA -0.233 4.507 4.740 0.000 0.000 0.249 47 N C 0.948 176.340 175.510 -0.196 0.000 1.069 47 N CA 0.743 53.418 53.050 -0.626 0.000 0.831 47 N CB -1.296 36.749 38.487 -0.736 0.000 1.142 47 N HN 1.496 nan 8.380 nan 0.000 0.573 48 G N -0.124 108.628 108.800 -0.079 0.000 2.153 48 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 48 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 48 G C -0.207 174.753 174.900 0.099 0.000 0.994 48 G CA 0.603 45.712 45.100 0.015 0.000 0.698 48 G HN 0.635 nan 8.290 nan 0.000 0.521 49 D N 0.735 121.235 120.400 0.166 0.000 2.400 49 D HA 0.467 5.107 4.640 0.000 0.000 0.238 49 D C 0.863 177.359 176.300 0.326 0.000 1.157 49 D CA 0.954 55.128 54.000 0.290 0.000 0.889 49 D CB 0.705 41.735 40.800 0.383 0.000 1.199 49 D HN 0.763 nan 8.370 nan 0.000 0.436 50 N N -2.498 116.277 118.700 0.123 0.000 2.934 50 N HA 0.432 5.172 4.740 0.000 0.000 0.253 50 N C 0.129 175.187 175.510 -0.753 0.000 1.466 50 N CA -1.041 51.838 53.050 -0.286 0.000 0.858 50 N CB 0.736 39.224 38.487 0.002 0.000 1.459 50 N HN 0.182 nan 8.380 nan 0.000 0.532 51 G N -0.791 107.370 108.800 -1.065 0.000 3.383 51 G HA2 -0.006 3.954 3.960 0.000 0.000 0.251 51 G HA3 -0.006 3.954 3.960 0.000 0.000 0.251 51 G C 0.163 174.684 174.900 -0.632 0.000 1.203 51 G CA -0.301 44.065 45.100 -1.224 0.000 0.852 51 G HN 0.526 nan 8.290 nan 0.000 0.531 52 N N 0.371 118.806 118.700 -0.443 0.000 2.094 52 N HA -0.133 4.607 4.740 0.000 0.000 0.191 52 N C 2.031 177.478 175.510 -0.105 0.000 1.023 52 N CA 1.401 54.196 53.050 -0.425 0.000 0.857 52 N CB -0.008 38.210 38.487 -0.448 0.000 1.013 52 N HN 0.286 nan 8.380 nan 0.000 0.426 53 V N -0.518 119.330 119.914 -0.110 0.000 2.911 53 V HA 0.335 4.455 4.120 0.000 0.000 0.237 53 V C 0.441 176.514 176.094 -0.036 0.000 1.156 53 V CA 0.285 62.566 62.300 -0.032 0.000 1.180 53 V CB -0.798 31.014 31.823 -0.020 0.000 0.932 53 V HN 0.283 nan 8.190 nan 0.000 0.483 54 A N -0.289 122.495 122.820 -0.060 0.000 1.633 54 A HA -0.307 4.013 4.320 0.000 0.000 0.227 54 A C 1.400 179.066 177.584 0.137 0.000 1.186 54 A CA 0.800 52.874 52.037 0.063 0.000 0.751 54 A CB -1.728 17.254 19.000 -0.030 0.000 1.172 54 A HN 1.207 nan 8.150 nan 0.000 0.257 55 C N -0.576 118.873 119.300 0.247 0.000 5.809 55 C HA -0.292 4.168 4.460 0.000 0.000 0.315 55 C C 1.063 176.119 174.990 0.110 0.000 2.330 55 C CA 1.937 61.067 59.018 0.186 0.000 2.087 55 C CB -2.051 25.792 27.740 0.172 0.000 3.097 55 C HN 2.243 nan 8.230 nan 0.000 0.339 56 D N -0.082 120.380 120.400 0.104 0.000 2.811 56 D HA -0.172 4.468 4.640 0.000 0.000 0.231 56 D C 0.782 177.163 176.300 0.135 0.000 1.157 56 D CA 1.072 55.150 54.000 0.130 0.000 0.716 56 D CB -1.005 39.893 40.800 0.164 0.000 1.077 56 D HN 0.734 nan 8.370 nan 0.000 0.428 57 S N -1.139 114.635 115.700 0.124 0.000 2.507 57 S HA -0.137 4.333 4.470 0.000 0.000 0.235 57 S C 1.341 176.072 174.600 0.218 0.000 0.988 57 S CA 0.564 58.865 58.200 0.168 0.000 0.944 57 S CB -0.228 63.078 63.200 0.177 0.000 0.762 57 S HN 0.597 nan 8.310 nan 0.000 0.526 58 Y N 1.622 121.864 120.300 -0.097 0.000 2.333 58 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 58 Y C 1.800 177.598 175.900 -0.171 0.000 1.144 58 Y CA 1.587 59.433 58.100 -0.424 0.000 1.228 58 Y CB -0.152 37.863 38.460 -0.743 0.000 0.985 58 Y HN 0.454 nan 8.280 nan 0.000 0.542 59 H N -2.265 116.917 119.070 0.187 0.000 2.681 59 H HA 0.306 4.862 4.556 0.000 0.000 0.268 59 H C 1.319 176.658 175.328 0.018 0.000 0.967 59 H CA 0.142 56.261 56.048 0.119 0.000 1.233 59 H CB 0.367 30.187 29.762 0.096 0.000 1.445 59 H HN 0.030 nan 8.280 nan 0.000 0.494 60 R N 1.144 121.728 120.500 0.140 0.000 2.427 60 R HA 0.038 4.378 4.340 0.000 0.000 0.262 60 R C 0.699 176.954 176.300 -0.075 0.000 0.943 60 R CA -0.065 56.028 56.100 -0.012 0.000 1.081 60 R CB -0.054 30.257 30.300 0.019 0.000 1.166 60 R HN 0.484 nan 8.270 nan 0.000 0.534 61 Y N 0.279 120.587 120.300 0.013 0.000 2.256 61 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 61 Y C 1.365 177.223 175.900 -0.069 0.000 1.155 61 Y CA 0.999 59.080 58.100 -0.030 0.000 1.203 61 Y CB -0.426 38.015 38.460 -0.032 0.000 0.980 61 Y HN 0.004 nan 8.280 nan 0.000 0.530 62 E N 0.604 120.371 120.200 -0.721 0.000 2.077 62 E HA -0.240 4.110 4.350 0.000 0.000 0.193 62 E C 2.132 178.607 176.600 -0.208 0.000 0.989 62 E CA 1.346 57.492 56.400 -0.423 0.000 0.800 62 E CB -0.190 29.226 29.700 -0.474 0.000 0.746 62 E HN 0.762 nan 8.360 nan 0.000 0.452 63 E N 0.946 121.032 120.200 -0.189 0.000 2.047 63 E HA -0.219 4.131 4.350 0.000 0.000 0.191 63 E C 1.463 178.005 176.600 -0.097 0.000 0.987 63 E CA 1.370 57.698 56.400 -0.119 0.000 0.799 63 E CB 0.123 29.761 29.700 -0.103 0.000 0.752 63 E HN 0.118 nan 8.360 nan 0.000 0.449 64 D N 0.699 121.043 120.400 -0.094 0.000 2.104 64 D HA -0.181 4.460 4.640 0.000 0.000 0.194 64 D C 2.054 178.278 176.300 -0.127 0.000 0.994 64 D CA 1.129 55.072 54.000 -0.095 0.000 0.830 64 D CB -0.281 40.470 40.800 -0.082 0.000 0.959 64 D HN 0.332 nan 8.370 nan 0.000 0.452 65 I N 0.473 120.964 120.570 -0.132 0.000 2.286 65 I HA -0.218 3.952 4.170 0.000 0.000 0.248 65 I C 2.582 178.648 176.117 -0.085 0.000 1.115 65 I CA 0.727 61.943 61.300 -0.140 0.000 1.392 65 I CB -0.155 37.789 38.000 -0.094 0.000 1.065 65 I HN -0.048 nan 8.210 nan 0.000 0.418 66 R N 1.492 121.951 120.500 -0.069 0.000 2.075 66 R HA -0.144 4.196 4.340 0.000 0.000 0.232 66 R C 2.315 178.607 176.300 -0.013 0.000 1.126 66 R CA 1.324 57.400 56.100 -0.040 0.000 0.963 66 R CB -0.177 30.096 30.300 -0.045 0.000 0.858 66 R HN 0.306 nan 8.270 nan 0.000 0.435 67 L N 1.090 122.304 121.223 -0.016 0.000 2.046 67 L HA -0.190 4.150 4.340 0.000 0.000 0.208 67 L C 2.770 179.710 176.870 0.117 0.000 1.077 67 L CA 1.688 56.555 54.840 0.044 0.000 0.747 67 L CB -0.434 41.618 42.059 -0.012 0.000 0.896 67 L HN 0.415 nan 8.230 nan 0.000 0.432 68 M N -1.250 118.362 119.600 0.021 0.000 2.394 68 M HA -0.097 4.383 4.480 0.000 0.000 0.264 68 M C 2.063 178.354 176.300 -0.014 0.000 1.073 68 M CA 1.454 56.755 55.300 0.001 0.000 1.111 68 M CB -0.298 32.252 32.600 -0.084 0.000 1.401 68 M HN -0.093 nan 8.290 nan 0.000 0.448 69 K N 1.516 121.908 120.400 -0.014 0.000 2.103 69 K HA -0.052 4.268 4.320 0.000 0.000 0.204 69 K C 1.473 178.068 176.600 -0.007 0.000 1.052 69 K CA 1.794 58.074 56.287 -0.011 0.000 0.945 69 K CB -0.219 32.275 32.500 -0.010 0.000 0.722 69 K HN 0.601 nan 8.250 nan 0.000 0.443 70 E N -0.131 120.085 120.200 0.026 0.000 2.347 70 E HA -0.109 4.241 4.350 0.000 0.000 0.196 70 E C 1.467 178.058 176.600 -0.015 0.000 1.008 70 E CA 0.485 56.913 56.400 0.047 0.000 0.852 70 E CB -0.059 29.715 29.700 0.124 0.000 0.783 70 E HN 0.140 nan 8.360 nan 0.000 0.505 71 L N -0.097 121.071 121.223 -0.091 0.000 2.395 71 L HA 0.096 4.436 4.340 0.000 0.000 0.218 71 L C 1.394 178.093 176.870 -0.286 0.000 1.130 71 L CA 1.692 56.330 54.840 -0.338 0.000 0.826 71 L CB -0.162 41.693 42.059 -0.340 0.000 0.941 71 L HN 0.223 nan 8.230 nan 0.000 0.451 72 G N -0.458 108.242 108.800 -0.166 0.000 2.143 72 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 72 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 72 G C 0.315 175.136 174.900 -0.132 0.000 0.981 72 G CA 0.317 45.325 45.100 -0.154 0.000 0.665 72 G HN 0.289 nan 8.290 nan 0.000 0.528 73 I N 0.145 120.657 120.570 -0.096 0.000 2.836 73 I HA 0.350 4.520 4.170 0.000 0.000 0.285 73 I C 1.659 177.817 176.117 0.068 0.000 1.174 73 I CA -0.187 61.112 61.300 -0.003 0.000 1.405 73 I CB 0.941 38.968 38.000 0.045 0.000 1.385 73 I HN 0.163 nan 8.210 nan 0.000 0.594 74 R N 2.501 123.079 120.500 0.131 0.000 2.282 74 R HA 0.216 4.556 4.340 0.000 0.000 0.195 74 R C -0.390 175.995 176.300 0.141 0.000 0.909 74 R CA 0.545 56.722 56.100 0.128 0.000 1.039 74 R CB 0.433 30.817 30.300 0.140 0.000 1.015 74 R HN 0.734 nan 8.270 nan 0.000 0.513 75 T N -0.532 114.122 114.554 0.167 0.000 2.900 75 T HA 0.305 4.655 4.350 0.000 0.000 0.303 75 T C -2.116 172.749 174.700 0.277 0.000 1.142 75 T CA -0.403 61.817 62.100 0.200 0.000 1.007 75 T CB 1.934 70.895 68.868 0.156 0.000 1.156 75 T HN 0.036 nan 8.240 nan 0.000 0.490 76 Y N 2.164 122.561 120.300 0.161 0.000 2.329 76 Y HA 0.603 5.153 4.550 0.000 0.000 0.328 76 Y C -0.381 175.686 175.900 0.278 0.000 0.992 76 Y CA -1.419 56.787 58.100 0.176 0.000 1.151 76 Y CB 0.999 39.548 38.460 0.149 0.000 1.150 76 Y HN 0.576 nan 8.280 nan 0.000 0.450 77 R N 6.822 127.187 120.500 -0.226 0.000 2.254 77 R HA 0.572 4.912 4.340 0.000 0.000 0.318 77 R C -1.568 174.449 176.300 -0.471 0.000 1.031 77 R CA -0.256 55.687 56.100 -0.261 0.000 0.905 77 R CB 0.391 30.563 30.300 -0.214 0.000 1.050 77 R HN 0.587 nan 8.270 nan 0.000 0.456 78 F N 0.637 120.304 119.950 -0.471 0.000 2.664 78 F HA 0.625 5.152 4.527 0.000 0.000 0.317 78 F C -1.069 174.674 175.800 -0.096 0.000 1.108 78 F CA -1.157 56.638 58.000 -0.341 0.000 0.957 78 F CB 1.290 40.073 39.000 -0.361 0.000 1.365 78 F HN 0.436 nan 8.300 nan 0.000 0.475 79 S N 0.604 116.320 115.700 0.027 0.000 2.607 79 S HA 0.849 5.320 4.470 0.000 0.000 0.303 79 S C -1.353 173.314 174.600 0.111 0.000 1.086 79 S CA -0.684 57.504 58.200 -0.020 0.000 0.995 79 S CB 1.703 64.971 63.200 0.112 0.000 1.084 79 S HN 0.771 nan 8.310 nan 0.000 0.507 80 V N 2.326 122.238 119.914 -0.003 0.000 2.439 80 V HA 0.487 4.608 4.120 0.000 0.000 0.282 80 V C 0.579 176.805 176.094 0.221 0.000 1.039 80 V CA -0.653 61.571 62.300 -0.128 0.000 0.913 80 V CB 1.409 33.086 31.823 -0.244 0.000 0.983 80 V HN 1.001 nan 8.190 nan 0.000 0.460 81 S N 5.346 121.263 115.700 0.363 0.000 2.423 81 S HA 0.032 4.502 4.470 0.000 0.000 0.302 81 S C 0.758 175.571 174.600 0.356 0.000 1.143 81 S CA -0.455 57.982 58.200 0.396 0.000 1.080 81 S CB -0.169 63.290 63.200 0.433 0.000 1.081 81 S HN 0.800 nan 8.310 nan 0.000 0.522 82 W N 7.630 128.912 121.300 -0.031 0.000 2.302 82 W HA -0.055 4.605 4.660 0.000 0.000 0.320 82 W C -1.349 175.092 176.519 -0.129 0.000 1.241 82 W CA 1.345 58.421 57.345 -0.448 0.000 1.264 82 W CB -1.716 27.411 29.460 -0.555 0.000 1.154 82 W HN 0.607 nan 8.180 nan 0.000 0.483 83 P HA -0.114 nan 4.420 nan 0.000 0.239 83 P C 1.273 178.659 177.300 0.144 0.000 1.184 83 P CA 1.369 64.521 63.100 0.087 0.000 0.760 83 P CB -0.302 31.412 31.700 0.023 0.000 0.884 84 R N -0.885 119.747 120.500 0.219 0.000 2.189 84 R HA 0.114 4.454 4.340 0.000 0.000 0.203 84 R C 1.984 178.410 176.300 0.210 0.000 1.012 84 R CA 0.467 56.697 56.100 0.217 0.000 1.015 84 R CB -0.034 30.466 30.300 0.333 0.000 0.938 84 R HN 0.164 nan 8.270 nan 0.000 0.472 85 I N -0.510 120.202 120.570 0.237 0.000 2.429 85 I HA -0.009 4.161 4.170 0.000 0.000 0.247 85 I C 0.391 176.376 176.117 -0.221 0.000 1.099 85 I CA 1.141 62.486 61.300 0.075 0.000 1.422 85 I CB -0.264 37.891 38.000 0.259 0.000 1.112 85 I HN -0.099 nan 8.210 nan 0.000 0.430 86 F N 1.535 121.641 119.950 0.260 0.000 2.564 86 F HA 0.388 4.915 4.527 0.000 0.000 0.368 86 F C -1.752 174.094 175.800 0.078 0.000 1.127 86 F CA -1.958 56.158 58.000 0.193 0.000 1.170 86 F CB 0.688 39.858 39.000 0.284 0.000 1.397 86 F HN -0.156 nan 8.300 nan 0.000 0.493 87 P HA -0.169 nan 4.420 nan 0.000 0.221 87 P C 0.728 178.044 177.300 0.027 0.000 1.141 87 P CA 1.447 64.591 63.100 0.073 0.000 0.794 87 P CB 0.246 31.980 31.700 0.057 0.000 0.764 88 N N -2.877 115.858 118.700 0.057 0.000 2.250 88 N HA 0.103 4.843 4.740 0.000 0.000 0.190 88 N C 1.533 176.989 175.510 -0.090 0.000 1.116 88 N CA 1.012 54.056 53.050 -0.011 0.000 0.881 88 N CB 0.563 39.066 38.487 0.025 0.000 1.006 88 N HN 0.141 nan 8.380 nan 0.000 0.491 89 G N 1.068 109.830 108.800 -0.064 0.000 2.812 89 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 89 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 89 G C -0.232 174.668 174.900 -0.000 0.000 1.275 89 G CA 0.311 45.274 45.100 -0.227 0.000 0.769 89 G HN 0.406 nan 8.290 nan 0.000 0.527 90 D N 1.342 121.711 120.400 -0.053 0.000 2.414 90 D HA 0.625 5.265 4.640 0.000 0.000 0.232 90 D C 0.598 176.899 176.300 0.001 0.000 1.070 90 D CA 1.370 55.330 54.000 -0.067 0.000 0.839 90 D CB 0.758 41.520 40.800 -0.063 0.000 1.079 90 D HN 1.084 nan 8.370 nan 0.000 0.521 91 G N 2.368 111.188 108.800 0.032 0.000 2.455 91 G HA2 0.155 4.116 3.960 0.000 0.000 0.223 91 G HA3 0.155 4.116 3.960 0.000 0.000 0.223 91 G C -1.390 173.708 174.900 0.330 0.000 1.226 91 G CA -0.789 44.410 45.100 0.165 0.000 0.948 91 G HN 0.349 nan 8.290 nan 0.000 0.478 92 E N 0.954 121.333 120.200 0.299 0.000 2.249 92 E HA 0.492 4.842 4.350 0.000 0.000 0.280 92 E C 0.280 177.015 176.600 0.225 0.000 1.016 92 E CA -0.609 55.947 56.400 0.260 0.000 0.830 92 E CB 1.866 31.649 29.700 0.138 0.000 1.081 92 E HN 0.508 nan 8.360 nan 0.000 0.395 93 V N 2.708 122.686 119.914 0.105 0.000 2.763 93 V HA -0.028 4.092 4.120 0.000 0.000 0.306 93 V C 0.652 176.677 176.094 -0.116 0.000 1.059 93 V CA -0.372 61.774 62.300 -0.256 0.000 1.138 93 V CB 0.042 31.750 31.823 -0.192 0.000 0.940 93 V HN 0.664 nan 8.190 nan 0.000 0.489 94 N N 2.881 121.493 118.700 -0.148 0.000 2.589 94 N HA 0.162 4.902 4.740 0.000 0.000 0.232 94 N C 0.708 176.234 175.510 0.027 0.000 1.015 94 N CA -0.381 52.658 53.050 -0.019 0.000 0.931 94 N CB 1.443 39.939 38.487 0.015 0.000 1.150 94 N HN 0.689 nan 8.380 nan 0.000 0.512 95 Q N 2.386 122.213 119.800 0.044 0.000 2.181 95 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 95 Q C 1.123 177.199 176.000 0.127 0.000 0.980 95 Q CA 1.783 57.635 55.803 0.082 0.000 0.862 95 Q CB 0.078 28.853 28.738 0.062 0.000 0.905 95 Q HN 0.726 nan 8.270 nan 0.000 0.429 96 E N -1.510 118.759 120.200 0.116 0.000 2.110 96 E HA -0.130 4.220 4.350 0.000 0.000 0.193 96 E C 1.723 178.447 176.600 0.207 0.000 0.988 96 E CA 1.174 57.661 56.400 0.145 0.000 0.804 96 E CB -0.500 29.272 29.700 0.120 0.000 0.745 96 E HN 0.566 nan 8.360 nan 0.000 0.458 97 G N 0.462 109.388 108.800 0.210 0.000 2.418 97 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 97 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 97 G C 1.497 176.642 174.900 0.408 0.000 1.158 97 G CA 0.513 45.795 45.100 0.303 0.000 0.771 97 G HN 0.156 nan 8.290 nan 0.000 0.545 98 L N 0.482 121.919 121.223 0.357 0.000 2.083 98 L HA -0.063 4.277 4.340 0.000 0.000 0.209 98 L C 2.499 179.645 176.870 0.460 0.000 1.083 98 L CA 1.062 56.165 54.840 0.439 0.000 0.752 98 L CB -0.354 41.914 42.059 0.348 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.433 99 D N -0.782 119.833 120.400 0.358 0.000 2.123 99 D HA -0.248 4.392 4.640 0.000 0.000 0.196 99 D C 1.856 178.260 176.300 0.174 0.000 0.992 99 D CA 1.244 55.423 54.000 0.297 0.000 0.833 99 D CB -0.238 40.668 40.800 0.177 0.000 0.954 99 D HN 0.304 nan 8.370 nan 0.000 0.455 100 Y N 0.888 121.164 120.300 -0.039 0.000 2.097 100 Y HA -0.316 4.234 4.550 0.000 0.000 0.282 100 Y C 1.994 177.629 175.900 -0.442 0.000 1.152 100 Y CA 1.522 59.407 58.100 -0.358 0.000 1.136 100 Y CB -0.860 37.316 38.460 -0.474 0.000 0.975 100 Y HN -0.029 nan 8.280 nan 0.000 0.498 101 Y N -0.638 119.511 120.300 -0.252 0.000 2.333 101 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 101 Y C 2.500 178.309 175.900 -0.151 0.000 1.144 101 Y CA 1.824 59.698 58.100 -0.376 0.000 1.228 101 Y CB -0.917 37.400 38.460 -0.238 0.000 0.985 101 Y HN 0.344 nan 8.280 nan 0.000 0.542 102 H N -0.953 118.271 119.070 0.257 0.000 2.395 102 H HA -0.043 4.513 4.556 0.000 0.000 0.299 102 H C 2.219 177.541 175.328 -0.011 0.000 1.070 102 H CA 1.236 57.414 56.048 0.216 0.000 1.356 102 H CB 0.103 29.912 29.762 0.079 0.000 1.401 102 H HN 0.151 nan 8.280 nan 0.000 0.524 103 R N -0.022 120.438 120.500 -0.067 0.000 2.073 103 R HA -0.102 4.238 4.340 0.000 0.000 0.234 103 R C 2.255 178.379 176.300 -0.294 0.000 1.134 103 R CA 1.370 57.365 56.100 -0.175 0.000 0.952 103 R CB -0.369 29.758 30.300 -0.289 0.000 0.850 103 R HN 0.152 nan 8.270 nan 0.000 0.433 104 V N 0.608 120.151 119.914 -0.618 0.000 2.237 104 V HA -0.219 3.901 4.120 0.000 0.000 0.245 104 V C 2.418 178.350 176.094 -0.270 0.000 1.046 104 V CA 1.706 63.666 62.300 -0.567 0.000 1.007 104 V CB -0.442 30.866 31.823 -0.860 0.000 0.638 104 V HN 0.109 nan 8.190 nan 0.000 0.445 105 V N 0.432 120.224 119.914 -0.204 0.000 2.332 105 V HA -0.278 3.842 4.120 0.000 0.000 0.248 105 V C 2.279 178.395 176.094 0.036 0.000 1.055 105 V CA 2.258 64.532 62.300 -0.044 0.000 1.038 105 V CB -0.771 31.120 31.823 0.114 0.000 0.651 105 V HN 0.580 nan 8.190 nan 0.000 0.450 106 D N -0.364 120.072 120.400 0.059 0.000 2.117 106 D HA -0.116 4.524 4.640 0.000 0.000 0.198 106 D C 1.969 178.292 176.300 0.039 0.000 0.982 106 D CA 0.863 54.901 54.000 0.064 0.000 0.828 106 D CB -0.252 40.591 40.800 0.071 0.000 0.967 106 D HN 0.259 nan 8.370 nan 0.000 0.464 107 L N 0.748 121.987 121.223 0.027 0.000 2.046 107 L HA -0.070 4.270 4.340 0.000 0.000 0.208 107 L C 2.274 179.153 176.870 0.015 0.000 1.077 107 L CA 1.200 56.060 54.840 0.033 0.000 0.747 107 L CB -0.833 41.268 42.059 0.071 0.000 0.896 107 L HN 0.037 nan 8.230 nan 0.000 0.432 108 L N -0.713 120.510 121.223 0.001 0.000 1.970 108 L HA -0.267 4.073 4.340 0.000 0.000 0.212 108 L C 2.344 179.236 176.870 0.037 0.000 1.071 108 L CA 1.460 56.309 54.840 0.015 0.000 0.751 108 L CB -0.763 41.316 42.059 0.033 0.000 0.889 108 L HN 0.336 nan 8.230 nan 0.000 0.432 109 N N -0.051 118.675 118.700 0.044 0.000 2.149 109 N HA -0.199 4.541 4.740 0.000 0.000 0.188 109 N C 1.431 176.964 175.510 0.038 0.000 1.019 109 N CA 1.444 54.522 53.050 0.048 0.000 0.857 109 N CB -0.432 38.086 38.487 0.053 0.000 0.997 109 N HN 0.321 nan 8.380 nan 0.000 0.426 110 D N 0.538 120.957 120.400 0.032 0.000 2.218 110 D HA -0.047 4.593 4.640 0.000 0.000 0.204 110 D C 0.869 177.182 176.300 0.022 0.000 0.976 110 D CA 0.734 54.749 54.000 0.026 0.000 0.853 110 D CB -0.245 40.568 40.800 0.023 0.000 0.939 110 D HN 0.290 nan 8.370 nan 0.000 0.481 111 N N -0.286 118.427 118.700 0.021 0.000 2.268 111 N HA 0.089 4.829 4.740 0.000 0.000 0.204 111 N C 0.938 176.464 175.510 0.027 0.000 1.124 111 N CA 0.473 53.534 53.050 0.017 0.000 0.838 111 N CB 1.233 39.724 38.487 0.006 0.000 0.994 111 N HN 0.128 nan 8.380 nan 0.000 0.489 112 G N 1.487 110.309 108.800 0.036 0.000 2.168 112 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 112 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 112 G C 0.039 174.976 174.900 0.062 0.000 0.997 112 G CA -0.017 45.111 45.100 0.046 0.000 0.708 112 G HN 0.348 nan 8.290 nan 0.000 0.520 113 I N 0.951 121.562 120.570 0.067 0.000 2.312 113 I HA 0.256 4.427 4.170 0.000 0.000 0.290 113 I C 0.455 176.648 176.117 0.127 0.000 1.008 113 I CA -0.582 60.776 61.300 0.097 0.000 1.226 113 I CB 1.150 39.203 38.000 0.087 0.000 1.371 113 I HN 0.096 nan 8.210 nan 0.000 0.468 114 E N 8.174 128.465 120.200 0.150 0.000 2.265 114 E HA 0.154 4.504 4.350 0.000 0.000 0.272 114 E C -2.290 174.441 176.600 0.220 0.000 1.067 114 E CA -1.661 54.843 56.400 0.173 0.000 0.900 114 E CB 0.310 30.134 29.700 0.206 0.000 1.017 114 E HN 0.266 nan 8.360 nan 0.000 0.431 115 P HA -0.015 nan 4.420 nan 0.000 0.271 115 P C -1.067 176.318 177.300 0.143 0.000 1.216 115 P CA 0.180 63.442 63.100 0.270 0.000 0.771 115 P CB 0.324 32.152 31.700 0.213 0.000 0.864 116 F N 3.731 123.657 119.950 -0.040 0.000 2.532 116 F HA 0.318 4.845 4.527 0.000 0.000 0.365 116 F C -0.497 175.004 175.800 -0.498 0.000 1.112 116 F CA -0.862 57.005 58.000 -0.221 0.000 1.082 116 F CB 0.480 39.353 39.000 -0.212 0.000 1.319 116 F HN 0.247 nan 8.300 nan 0.000 0.457 117 C N 4.517 123.493 119.300 -0.540 0.000 2.394 117 C HA 0.562 5.022 4.460 0.000 0.000 0.362 117 C C 0.330 175.103 174.990 -0.362 0.000 1.268 117 C CA 0.023 58.553 59.018 -0.814 0.000 1.828 117 C CB -0.766 26.426 27.740 -0.912 0.000 2.442 117 C HN 0.832 nan 8.230 nan 0.000 0.549 118 T N 8.346 122.681 114.554 -0.364 0.000 2.762 118 T HA 0.225 4.575 4.350 0.000 0.000 0.303 118 T C 1.337 176.010 174.700 -0.045 0.000 0.977 118 T CA -0.231 61.819 62.100 -0.083 0.000 0.961 118 T CB 0.839 69.716 68.868 0.016 0.000 0.944 118 T HN 0.638 nan 8.240 nan 0.000 0.481 119 L N 2.066 123.308 121.223 0.033 0.000 1.994 119 L HA 0.033 4.373 4.340 0.000 0.000 0.208 119 L C 0.595 177.679 176.870 0.357 0.000 1.071 119 L CA 1.236 56.117 54.840 0.068 0.000 0.745 119 L CB -0.120 41.904 42.059 -0.058 0.000 0.892 119 L HN 0.583 nan 8.230 nan 0.000 0.431 120 Y N -0.279 120.113 120.300 0.153 0.000 2.356 120 Y HA 0.260 4.810 4.550 0.000 0.000 0.334 120 Y C -0.042 176.010 175.900 0.254 0.000 0.958 120 Y CA -0.738 57.515 58.100 0.255 0.000 1.196 120 Y CB 0.300 38.728 38.460 -0.053 0.000 1.137 120 Y HN 0.017 nan 8.280 nan 0.000 0.485 121 H N 7.011 125.951 119.070 -0.218 0.000 2.551 121 H HA 0.135 4.691 4.556 0.000 0.000 0.238 121 H C -0.679 174.426 175.328 -0.371 0.000 1.345 121 H CA -0.344 55.520 56.048 -0.307 0.000 1.105 121 H CB -0.216 29.421 29.762 -0.209 0.000 1.805 121 H HN 0.986 nan 8.280 nan 0.000 0.553 122 W N -0.156 120.808 121.300 -0.559 0.000 1.628 122 W HA -0.230 4.430 4.660 0.000 0.000 0.245 122 W C 0.016 176.564 176.519 0.047 0.000 0.995 122 W CA 0.776 57.990 57.345 -0.218 0.000 0.424 122 W CB -2.321 27.076 29.460 -0.106 0.000 2.004 122 W HN 0.502 nan 8.180 nan 0.000 1.271 123 D N 1.222 121.727 120.400 0.175 0.000 2.845 123 D HA 0.395 5.035 4.640 0.000 0.000 0.235 123 D C 0.293 176.740 176.300 0.245 0.000 1.158 123 D CA -0.261 53.897 54.000 0.262 0.000 0.990 123 D CB -0.507 40.444 40.800 0.251 0.000 1.094 123 D HN 0.088 nan 8.370 nan 0.000 0.486 124 L N 0.864 122.276 121.223 0.315 0.000 2.455 124 L HA 0.276 4.616 4.340 0.000 0.000 0.272 124 L C -2.400 174.350 176.870 -0.199 0.000 1.174 124 L CA -1.449 53.457 54.840 0.110 0.000 0.869 124 L CB 0.371 42.528 42.059 0.162 0.000 1.130 124 L HN -0.011 nan 8.230 nan 0.000 0.474 125 P HA -0.003 nan 4.420 nan 0.000 0.264 125 P C -0.222 176.910 177.300 -0.281 0.000 1.193 125 P CA 0.069 62.931 63.100 -0.396 0.000 0.763 125 P CB 0.703 32.047 31.700 -0.593 0.000 0.810 126 Q N 4.879 124.581 119.800 -0.163 0.000 2.152 126 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 126 Q C 1.919 177.837 176.000 -0.136 0.000 0.985 126 Q CA 2.475 58.204 55.803 -0.123 0.000 0.863 126 Q CB -1.127 27.572 28.738 -0.065 0.000 0.904 126 Q HN 0.514 nan 8.270 nan 0.000 0.422 127 A N 0.020 122.753 122.820 -0.145 0.000 1.908 127 A HA -0.179 4.141 4.320 0.000 0.000 0.218 127 A C 2.094 179.581 177.584 -0.161 0.000 1.181 127 A CA 1.656 53.615 52.037 -0.130 0.000 0.627 127 A CB -0.786 18.144 19.000 -0.117 0.000 0.818 127 A HN 0.468 nan 8.150 nan 0.000 0.445 128 L N -1.401 119.677 121.223 -0.241 0.000 2.109 128 L HA -0.180 4.160 4.340 0.000 0.000 0.207 128 L C 2.808 179.540 176.870 -0.230 0.000 1.086 128 L CA 1.496 56.173 54.840 -0.272 0.000 0.760 128 L CB -0.480 41.319 42.059 -0.433 0.000 0.910 128 L HN 0.444 nan 8.230 nan 0.000 0.437 129 Q N 0.540 120.212 119.800 -0.213 0.000 2.124 129 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 129 Q C 1.683 177.613 176.000 -0.117 0.000 0.977 129 Q CA 1.710 57.418 55.803 -0.159 0.000 0.850 129 Q CB -0.143 28.514 28.738 -0.136 0.000 0.901 129 Q HN 0.368 nan 8.270 nan 0.000 0.429 130 D N -0.384 119.951 120.400 -0.107 0.000 2.182 130 D HA -0.125 4.515 4.640 0.000 0.000 0.201 130 D C 0.967 177.221 176.300 -0.075 0.000 0.986 130 D CA 1.440 55.392 54.000 -0.079 0.000 0.847 130 D CB -0.213 40.546 40.800 -0.069 0.000 0.942 130 D HN 0.413 nan 8.370 nan 0.000 0.467 131 A N -0.758 122.007 122.820 -0.091 0.000 2.278 131 A HA 0.474 4.794 4.320 0.000 0.000 0.212 131 A C 1.651 179.190 177.584 -0.075 0.000 1.213 131 A CA 0.948 52.937 52.037 -0.079 0.000 0.840 131 A CB 0.069 19.016 19.000 -0.088 0.000 0.866 131 A HN 0.257 nan 8.150 nan 0.000 0.489 132 G N -2.749 106.004 108.800 -0.079 0.000 2.229 132 G HA2 0.227 4.188 3.960 0.000 0.000 0.189 132 G HA3 0.227 4.188 3.960 0.000 0.000 0.189 132 G C 1.455 176.314 174.900 -0.067 0.000 1.000 132 G CA 0.498 45.563 45.100 -0.059 0.000 0.663 132 G HN 2.072 nan 8.290 nan 0.000 0.493 133 G N -0.279 108.443 108.800 -0.130 0.000 2.594 133 G HA2 -0.341 3.619 3.960 0.000 0.000 0.297 133 G HA3 -0.341 3.619 3.960 0.000 0.000 0.297 133 G C 0.878 175.677 174.900 -0.168 0.000 1.273 133 G CA 0.981 45.961 45.100 -0.200 0.000 0.974 133 G HN 1.030 nan 8.290 nan 0.000 0.552 134 W N 1.548 122.843 121.300 -0.007 0.000 2.721 134 W HA 0.265 4.925 4.660 0.000 0.000 0.245 134 W C 2.563 179.163 176.519 0.135 0.000 1.276 134 W CA 0.510 57.873 57.345 0.030 0.000 1.342 134 W CB -0.143 29.287 29.460 -0.051 0.000 1.135 134 W HN 0.695 nan 8.180 nan 0.000 0.654 135 G N -0.366 108.582 108.800 0.245 0.000 2.572 135 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 135 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 135 G C 0.445 175.514 174.900 0.283 0.000 1.133 135 G CA 0.026 45.261 45.100 0.226 0.000 0.791 135 G HN -0.016 nan 8.290 nan 0.000 0.538 136 N N 0.234 119.016 118.700 0.137 0.000 2.425 136 N HA 0.214 4.954 4.740 0.000 0.000 0.268 136 N C 1.236 176.672 175.510 -0.123 0.000 0.991 136 N CA -0.562 52.489 53.050 0.001 0.000 0.931 136 N CB 1.061 39.522 38.487 -0.042 0.000 1.130 136 N HN 0.023 nan 8.380 nan 0.000 0.493 137 R N 1.841 122.177 120.500 -0.275 0.000 2.249 137 R HA -0.095 4.245 4.340 0.000 0.000 0.230 137 R C 1.667 177.888 176.300 -0.131 0.000 1.121 137 R CA 0.781 56.681 56.100 -0.335 0.000 0.997 137 R CB 0.080 30.205 30.300 -0.292 0.000 0.867 137 R HN 0.553 nan 8.270 nan 0.000 0.465 138 R N 0.620 121.063 120.500 -0.095 0.000 2.148 138 R HA -0.086 4.255 4.340 0.000 0.000 0.227 138 R C 1.169 177.436 176.300 -0.055 0.000 1.103 138 R CA 1.461 57.525 56.100 -0.061 0.000 0.983 138 R CB -0.031 30.233 30.300 -0.061 0.000 0.874 138 R HN 0.085 nan 8.270 nan 0.000 0.451 139 T N 1.219 115.713 114.554 -0.101 0.000 2.915 139 T HA -0.045 4.305 4.350 0.000 0.000 0.269 139 T C 1.783 176.477 174.700 -0.010 0.000 1.071 139 T CA 1.111 63.104 62.100 -0.178 0.000 1.132 139 T CB -0.056 68.532 68.868 -0.467 0.000 0.878 139 T HN 0.219 nan 8.240 nan 0.000 0.479 140 I N 1.140 121.781 120.570 0.118 0.000 2.179 140 I HA -0.246 3.924 4.170 0.000 0.000 0.242 140 I C 2.794 179.056 176.117 0.241 0.000 1.088 140 I CA 1.444 62.922 61.300 0.298 0.000 1.357 140 I CB -0.437 37.669 38.000 0.176 0.000 1.051 140 I HN 0.301 nan 8.210 nan 0.000 0.409 141 Q N 0.604 120.472 119.800 0.114 0.000 2.084 141 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 141 Q C 2.491 178.529 176.000 0.064 0.000 0.978 141 Q CA 1.747 57.590 55.803 0.068 0.000 0.844 141 Q CB -0.312 28.437 28.738 0.019 0.000 0.898 141 Q HN 0.589 nan 8.270 nan 0.000 0.426 142 A N 0.561 123.437 122.820 0.094 0.000 1.902 142 A HA -0.200 4.120 4.320 0.000 0.000 0.217 142 A C 1.862 179.570 177.584 0.208 0.000 1.181 142 A CA 1.175 53.293 52.037 0.135 0.000 0.623 142 A CB -0.749 18.369 19.000 0.196 0.000 0.818 142 A HN 0.432 nan 8.150 nan 0.000 0.443 143 F N 0.686 120.729 119.950 0.155 0.000 2.146 143 F HA -0.133 4.394 4.527 0.000 0.000 0.298 143 F C 2.247 178.004 175.800 -0.072 0.000 1.096 143 F CA 1.849 59.823 58.000 -0.043 0.000 1.275 143 F CB -0.255 38.903 39.000 0.264 0.000 1.008 143 F HN 0.025 nan 8.300 nan 0.000 0.480 144 V N 0.664 120.587 119.914 0.015 0.000 2.392 144 V HA -0.352 3.768 4.120 0.000 0.000 0.249 144 V C 2.422 178.372 176.094 -0.240 0.000 1.059 144 V CA 2.256 64.493 62.300 -0.106 0.000 1.051 144 V CB -0.971 30.870 31.823 0.030 0.000 0.658 144 V HN 0.493 nan 8.190 nan 0.000 0.455 145 Q N -0.534 119.152 119.800 -0.190 0.000 2.050 145 Q HA -0.259 4.082 4.340 0.000 0.000 0.202 145 Q C 2.241 178.114 176.000 -0.210 0.000 0.980 145 Q CA 2.242 57.924 55.803 -0.202 0.000 0.840 145 Q CB -0.277 28.298 28.738 -0.271 0.000 0.898 145 Q HN 0.585 nan 8.270 nan 0.000 0.424 146 F N 1.054 120.707 119.950 -0.494 0.000 2.069 146 F HA -0.186 4.341 4.527 0.000 0.000 0.298 146 F C 2.044 177.488 175.800 -0.593 0.000 1.113 146 F CA 1.664 59.394 58.000 -0.451 0.000 1.214 146 F CB -0.990 37.387 39.000 -1.039 0.000 0.978 146 F HN 0.161 nan 8.300 nan 0.000 0.474 147 A N 0.245 122.358 122.820 -1.179 0.000 1.883 147 A HA -0.225 4.096 4.320 0.000 0.000 0.217 147 A C 2.186 178.941 177.584 -1.382 0.000 1.186 147 A CA 1.907 53.050 52.037 -1.489 0.000 0.624 147 A CB -1.064 17.186 19.000 -1.249 0.000 0.822 147 A HN 0.578 nan 8.150 nan 0.000 0.444 148 E N -0.890 118.881 120.200 -0.714 0.000 2.058 148 E HA -0.168 4.182 4.350 0.000 0.000 0.194 148 E C 2.140 178.619 176.600 -0.202 0.000 0.997 148 E CA 1.742 57.946 56.400 -0.326 0.000 0.801 148 E CB -0.418 29.202 29.700 -0.133 0.000 0.746 148 E HN 0.629 nan 8.360 nan 0.000 0.450 149 T N 1.165 115.639 114.554 -0.133 0.000 2.684 149 T HA -0.174 4.176 4.350 0.000 0.000 0.267 149 T C 1.811 176.531 174.700 0.032 0.000 1.036 149 T CA 1.250 63.373 62.100 0.038 0.000 1.148 149 T CB -0.057 68.949 68.868 0.231 0.000 0.863 149 T HN 0.089 nan 8.240 nan 0.000 0.436 150 M N 0.266 119.782 119.600 -0.139 0.000 2.132 150 M HA 0.075 4.555 4.480 0.000 0.000 0.263 150 M C 2.012 178.491 176.300 0.299 0.000 1.065 150 M CA 1.231 56.575 55.300 0.073 0.000 1.122 150 M CB -1.312 31.147 32.600 -0.235 0.000 1.365 150 M HN 0.203 nan 8.290 nan 0.000 0.411 151 F N 0.916 120.801 119.950 -0.108 0.000 2.134 151 F HA -0.132 4.395 4.527 0.000 0.000 0.299 151 F C 2.555 178.361 175.800 0.010 0.000 1.097 151 F CA 1.162 59.024 58.000 -0.230 0.000 1.264 151 F CB -1.170 37.612 39.000 -0.364 0.000 1.001 151 F HN 0.209 nan 8.300 nan 0.000 0.479 152 R N -0.205 120.410 120.500 0.193 0.000 2.075 152 R HA -0.073 4.268 4.340 0.000 0.000 0.226 152 R C 2.074 178.465 176.300 0.152 0.000 1.114 152 R CA 0.954 57.125 56.100 0.118 0.000 0.972 152 R CB -0.358 29.974 30.300 0.053 0.000 0.869 152 R HN 0.129 nan 8.270 nan 0.000 0.437 153 E N 0.265 120.564 120.200 0.164 0.000 2.077 153 E HA -0.123 4.227 4.350 0.000 0.000 0.193 153 E C 0.999 177.534 176.600 -0.108 0.000 0.989 153 E CA 1.265 57.687 56.400 0.037 0.000 0.800 153 E CB 0.062 29.780 29.700 0.030 0.000 0.746 153 E HN 0.273 nan 8.360 nan 0.000 0.452 154 F N -0.263 119.882 119.950 0.326 0.000 2.684 154 F HA 0.137 4.664 4.527 0.000 0.000 0.298 154 F C 1.684 177.714 175.800 0.383 0.000 1.120 154 F CA -0.346 57.854 58.000 0.333 0.000 1.332 154 F CB -0.305 38.866 39.000 0.285 0.000 0.986 154 F HN 0.133 nan 8.300 nan 0.000 0.524 155 H N 0.666 119.936 119.070 0.333 0.000 2.275 155 H HA -0.251 4.305 4.556 0.000 0.000 0.287 155 H C 2.055 177.507 175.328 0.206 0.000 1.097 155 H CA 1.929 58.115 56.048 0.230 0.000 1.169 155 H CB -0.263 29.547 29.762 0.079 0.000 1.349 155 H HN 0.380 nan 8.280 nan 0.000 0.501 156 G N -0.937 107.733 108.800 -0.215 0.000 3.233 156 G HA2 0.053 4.013 3.960 0.000 0.000 0.227 156 G HA3 0.053 4.013 3.960 0.000 0.000 0.227 156 G C 1.230 176.102 174.900 -0.048 0.000 1.175 156 G CA -0.192 44.745 45.100 -0.271 0.000 0.781 156 G HN 0.415 nan 8.290 nan 0.000 0.542 157 K N -0.479 119.967 120.400 0.077 0.000 2.348 157 K HA 0.328 4.648 4.320 0.000 0.000 0.194 157 K C 0.222 176.855 176.600 0.055 0.000 1.052 157 K CA 0.296 56.650 56.287 0.110 0.000 1.004 157 K CB 0.848 33.491 32.500 0.239 0.000 0.873 157 K HN 0.237 nan 8.250 nan 0.000 0.523 158 I N 1.531 122.105 120.570 0.007 0.000 2.465 158 I HA 0.138 4.308 4.170 0.000 0.000 0.291 158 I C 0.315 176.278 176.117 -0.256 0.000 1.014 158 I CA -0.526 60.612 61.300 -0.270 0.000 1.093 158 I CB 2.033 39.566 38.000 -0.778 0.000 1.267 158 I HN -0.030 nan 8.210 nan 0.000 0.431 159 Q N 3.843 123.414 119.800 -0.381 0.000 2.189 159 Q HA 0.264 4.604 4.340 0.000 0.000 0.223 159 Q C -0.395 175.131 176.000 -0.790 0.000 0.828 159 Q CA 0.334 55.879 55.803 -0.431 0.000 0.967 159 Q CB 1.015 29.467 28.738 -0.477 0.000 1.139 159 Q HN 0.558 nan 8.270 nan 0.000 0.497 160 H N -0.980 117.723 119.070 -0.612 0.000 2.744 160 H HA 0.313 4.869 4.556 0.000 0.000 0.339 160 H C -1.161 173.638 175.328 -0.883 0.000 1.004 160 H CA -0.460 55.057 56.048 -0.883 0.000 1.257 160 H CB 0.691 29.404 29.762 -1.748 0.000 1.552 160 H HN -0.032 nan 8.280 nan 0.000 0.522 161 W N 2.988 124.036 121.300 -0.419 0.000 2.915 161 W HA 0.599 5.259 4.660 0.000 0.000 0.337 161 W C -0.850 175.571 176.519 -0.164 0.000 1.102 161 W CA -0.623 56.569 57.345 -0.255 0.000 1.224 161 W CB 1.677 31.003 29.460 -0.223 0.000 1.416 161 W HN 0.255 nan 8.180 nan 0.000 0.503 162 L N 2.273 123.608 121.223 0.187 0.000 2.385 162 L HA 0.395 4.735 4.340 0.000 0.000 0.273 162 L C 1.232 178.198 176.870 0.159 0.000 0.990 162 L CA -0.614 54.328 54.840 0.170 0.000 0.821 162 L CB 2.339 44.504 42.059 0.176 0.000 1.279 162 L HN 0.717 nan 8.230 nan 0.000 0.412 163 T N -0.376 114.287 114.554 0.181 0.000 2.668 163 T HA 0.087 4.437 4.350 0.000 0.000 0.258 163 T C 0.404 174.984 174.700 -0.201 0.000 1.051 163 T CA 0.963 63.131 62.100 0.113 0.000 1.155 163 T CB -0.093 68.988 68.868 0.356 0.000 0.864 163 T HN 0.125 nan 8.240 nan 0.000 0.413 164 F N 1.669 121.702 119.950 0.138 0.000 2.522 164 F HA 0.507 5.034 4.527 0.000 0.000 0.324 164 F C 0.196 176.032 175.800 0.059 0.000 1.077 164 F CA -1.476 56.580 58.000 0.093 0.000 0.944 164 F CB 1.552 40.485 39.000 -0.111 0.000 1.175 164 F HN 0.177 nan 8.300 nan 0.000 0.468 165 N N 2.458 121.294 118.700 0.227 0.000 2.417 165 N HA 0.154 4.894 4.740 0.000 0.000 0.274 165 N C -1.161 174.476 175.510 0.212 0.000 0.987 165 N CA -0.113 52.964 53.050 0.045 0.000 0.912 165 N CB 0.883 39.131 38.487 -0.399 0.000 1.177 165 N HN 0.803 nan 8.380 nan 0.000 0.490 166 E N 1.689 121.983 120.200 0.157 0.000 2.414 166 E HA -0.147 4.203 4.350 0.000 0.000 0.173 166 E C -2.022 174.580 176.600 0.003 0.000 1.551 166 E CA -0.227 56.276 56.400 0.172 0.000 0.661 166 E CB -0.618 29.293 29.700 0.353 0.000 1.108 166 E HN 0.597 nan 8.360 nan 0.000 0.365 167 P HA -0.194 nan 4.420 nan 0.000 0.218 167 P C 1.167 178.128 177.300 -0.566 0.000 1.148 167 P CA 1.203 63.869 63.100 -0.724 0.000 0.822 167 P CB 0.002 30.770 31.700 -1.553 0.000 0.784 168 W N -0.313 120.746 121.300 -0.402 0.000 2.355 168 W HA -0.236 4.424 4.660 0.000 0.000 0.309 168 W C 2.099 178.559 176.519 -0.098 0.000 1.206 168 W CA 1.433 58.793 57.345 0.024 0.000 1.284 168 W CB -0.998 28.355 29.460 -0.178 0.000 1.145 168 W HN -0.072 nan 8.180 nan 0.000 0.502 169 C N 0.096 119.356 119.300 -0.066 0.000 2.446 169 C HA -0.160 4.300 4.460 0.000 0.000 0.277 169 C C 2.689 177.294 174.990 -0.641 0.000 1.275 169 C CA 1.204 59.992 59.018 -0.383 0.000 1.727 169 C CB -1.454 26.086 27.740 -0.333 0.000 2.010 169 C HN 0.349 nan 8.230 nan 0.000 0.486 170 I N 1.226 121.435 120.570 -0.602 0.000 2.208 170 I HA -0.232 3.938 4.170 0.000 0.000 0.245 170 I C 2.618 178.443 176.117 -0.487 0.000 1.097 170 I CA 1.837 62.818 61.300 -0.531 0.000 1.363 170 I CB -0.475 37.321 38.000 -0.340 0.000 1.051 170 I HN 0.337 nan 8.210 nan 0.000 0.413 171 A N 0.510 123.008 122.820 -0.537 0.000 1.864 171 A HA 0.001 4.321 4.320 0.000 0.000 0.213 171 A C 1.964 179.027 177.584 -0.868 0.000 1.266 171 A CA 0.839 52.469 52.037 -0.678 0.000 0.612 171 A CB -0.949 17.618 19.000 -0.721 0.000 0.940 171 A HN 0.231 nan 8.150 nan 0.000 0.463 172 F N -0.520 119.017 119.950 -0.689 0.000 2.128 172 F HA 0.009 4.536 4.527 0.000 0.000 0.295 172 F C 2.047 177.336 175.800 -0.851 0.000 1.100 172 F CA 1.091 58.588 58.000 -0.838 0.000 1.260 172 F CB -0.640 37.767 39.000 -0.990 0.000 1.009 172 F HN 0.214 nan 8.300 nan 0.000 0.476 173 L N -0.490 120.185 121.223 -0.913 0.000 2.141 173 L HA -0.134 4.206 4.340 0.000 0.000 0.209 173 L C 2.153 178.741 176.870 -0.469 0.000 1.094 173 L CA 1.690 56.133 54.840 -0.661 0.000 0.763 173 L CB -0.797 40.867 42.059 -0.658 0.000 0.908 173 L HN -0.005 nan 8.230 nan 0.000 0.437 174 S N -0.721 114.683 115.700 -0.493 0.000 2.439 174 S HA 0.082 4.552 4.470 0.000 0.000 0.224 174 S C 1.462 175.837 174.600 -0.374 0.000 1.029 174 S CA 0.714 58.661 58.200 -0.421 0.000 0.946 174 S CB -0.126 62.814 63.200 -0.434 0.000 0.797 174 S HN 0.538 nan 8.310 nan 0.000 0.504 175 N N -0.138 118.321 118.700 -0.401 0.000 2.227 175 N HA 0.245 4.985 4.740 0.000 0.000 0.196 175 N C 1.157 176.455 175.510 -0.353 0.000 1.142 175 N CA 0.250 53.088 53.050 -0.352 0.000 0.887 175 N CB 0.509 38.780 38.487 -0.361 0.000 1.022 175 N HN 0.275 nan 8.380 nan 0.000 0.500 176 M N 0.129 119.491 119.600 -0.396 0.000 2.838 176 M HA 0.285 4.765 4.480 0.000 0.000 0.251 176 M C 1.108 177.215 176.300 -0.321 0.000 1.393 176 M CA 1.129 56.178 55.300 -0.417 0.000 1.196 176 M CB 0.084 32.329 32.600 -0.592 0.000 1.276 176 M HN -0.116 nan 8.290 nan 0.000 0.541 177 L N -0.477 120.584 121.223 -0.271 0.000 2.529 177 L HA 0.385 4.725 4.340 0.000 0.000 0.223 177 L C 1.336 178.144 176.870 -0.104 0.000 1.113 177 L CA 0.479 55.232 54.840 -0.146 0.000 0.861 177 L CB -0.581 41.427 42.059 -0.085 0.000 1.012 177 L HN 0.599 nan 8.230 nan 0.000 0.461 178 G N 0.315 109.027 108.800 -0.148 0.000 2.187 178 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 178 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 178 G C 0.816 175.722 174.900 0.011 0.000 1.000 178 G CA 0.601 45.650 45.100 -0.085 0.000 0.718 178 G HN 0.199 nan 8.290 nan 0.000 0.519 179 V N -0.737 119.164 119.914 -0.022 0.000 2.488 179 V HA 0.104 4.224 4.120 0.000 0.000 0.246 179 V C 1.363 177.605 176.094 0.247 0.000 1.046 179 V CA 1.740 64.112 62.300 0.119 0.000 1.053 179 V CB -0.243 31.592 31.823 0.020 0.000 0.679 179 V HN 0.657 nan 8.190 nan 0.000 0.458 180 H N -1.449 117.467 119.070 -0.258 0.000 2.651 180 H HA 0.653 5.209 4.556 0.000 0.000 0.353 180 H C 0.197 174.726 175.328 -1.332 0.000 1.178 180 H CA -0.645 55.071 56.048 -0.553 0.000 1.224 180 H CB 1.588 31.185 29.762 -0.275 0.000 1.702 180 H HN 0.358 nan 8.280 nan 0.000 0.550 181 A N 2.339 123.933 122.820 -2.043 0.000 2.531 181 A HA 0.034 4.354 4.320 0.000 0.000 0.236 181 A C -1.613 175.483 177.584 -0.814 0.000 1.062 181 A CA -0.901 50.076 52.037 -1.766 0.000 0.760 181 A CB -0.132 17.747 19.000 -1.868 0.000 0.995 181 A HN 0.601 nan 8.150 nan 0.000 0.501 182 P HA 0.080 nan 4.420 nan 0.000 0.249 182 P C 0.773 177.854 177.300 -0.366 0.000 1.241 182 P CA 0.957 63.793 63.100 -0.440 0.000 0.781 182 P CB -0.101 31.460 31.700 -0.232 0.000 1.088 183 G N 0.208 108.718 108.800 -0.484 0.000 2.246 183 G HA2 -0.236 3.725 3.960 0.000 0.000 0.273 183 G HA3 -0.236 3.725 3.960 0.000 0.000 0.273 183 G C -0.142 174.696 174.900 -0.104 0.000 1.055 183 G CA -0.195 44.787 45.100 -0.196 0.000 0.851 183 G HN 0.300 nan 8.290 nan 0.000 0.500 184 L N -0.447 120.674 121.223 -0.170 0.000 2.400 184 L HA 0.800 5.140 4.340 0.000 0.000 0.264 184 L C 1.032 177.804 176.870 -0.164 0.000 1.061 184 L CA -0.203 54.550 54.840 -0.144 0.000 0.799 184 L CB 1.720 43.684 42.059 -0.158 0.000 1.240 184 L HN 0.352 nan 8.230 nan 0.000 0.461 185 T N -1.747 112.719 114.554 -0.148 0.000 3.418 185 T HA 0.308 4.658 4.350 0.000 0.000 0.315 185 T C -0.608 173.987 174.700 -0.174 0.000 1.447 185 T CA -0.682 61.319 62.100 -0.164 0.000 1.641 185 T CB -0.234 68.566 68.868 -0.113 0.000 0.904 185 T HN 0.521 nan 8.240 nan 0.000 0.640 186 N N 2.411 120.980 118.700 -0.217 0.000 2.519 186 N HA 0.230 4.970 4.740 0.000 0.000 0.291 186 N C 0.508 175.853 175.510 -0.275 0.000 1.107 186 N CA -0.593 52.333 53.050 -0.207 0.000 0.904 186 N CB 2.199 40.587 38.487 -0.166 0.000 1.500 186 N HN 0.376 nan 8.380 nan 0.000 0.510 187 L N 2.393 123.442 121.223 -0.290 0.000 2.012 187 L HA -0.224 4.116 4.340 0.000 0.000 0.210 187 L C 2.105 178.767 176.870 -0.346 0.000 1.073 187 L CA 1.911 56.533 54.840 -0.363 0.000 0.748 187 L CB -0.007 41.867 42.059 -0.310 0.000 0.891 187 L HN 0.661 nan 8.230 nan 0.000 0.431 188 Q N -0.195 119.454 119.800 -0.251 0.000 2.061 188 Q HA -0.219 4.122 4.340 0.000 0.000 0.204 188 Q C 2.095 177.958 176.000 -0.228 0.000 0.984 188 Q CA 2.906 58.581 55.803 -0.213 0.000 0.846 188 Q CB -0.485 28.166 28.738 -0.145 0.000 0.902 188 Q HN 0.652 nan 8.270 nan 0.000 0.421 189 T N -2.365 112.056 114.554 -0.222 0.000 2.867 189 T HA -0.002 4.348 4.350 0.000 0.000 0.268 189 T C 1.799 176.319 174.700 -0.299 0.000 1.057 189 T CA 1.291 63.263 62.100 -0.212 0.000 1.136 189 T CB -0.510 68.256 68.868 -0.170 0.000 0.874 189 T HN 0.310 nan 8.240 nan 0.000 0.466 190 A N 1.491 124.065 122.820 -0.411 0.000 1.902 190 A HA 0.155 4.475 4.320 0.000 0.000 0.217 190 A C 2.411 179.579 177.584 -0.693 0.000 1.181 190 A CA 1.378 53.032 52.037 -0.638 0.000 0.623 190 A CB -0.789 17.740 19.000 -0.785 0.000 0.818 190 A HN 0.607 nan 8.150 nan 0.000 0.443 191 I N -0.199 120.064 120.570 -0.512 0.000 2.315 191 I HA -0.213 3.958 4.170 0.000 0.000 0.248 191 I C 1.784 177.788 176.117 -0.189 0.000 1.117 191 I CA 1.315 62.443 61.300 -0.287 0.000 1.404 191 I CB -0.418 37.450 38.000 -0.220 0.000 1.071 191 I HN 0.251 nan 8.210 nan 0.000 0.419 192 D N 0.550 120.792 120.400 -0.263 0.000 2.097 192 D HA -0.133 4.507 4.640 0.000 0.000 0.195 192 D C 2.379 178.418 176.300 -0.435 0.000 0.989 192 D CA 1.131 54.910 54.000 -0.368 0.000 0.827 192 D CB -0.377 40.262 40.800 -0.268 0.000 0.966 192 D HN 0.108 nan 8.370 nan 0.000 0.456 193 V N 1.068 120.820 119.914 -0.271 0.000 2.287 193 V HA -0.193 3.927 4.120 0.000 0.000 0.248 193 V C 2.551 178.489 176.094 -0.260 0.000 1.053 193 V CA 2.133 64.317 62.300 -0.194 0.000 1.027 193 V CB -1.082 30.606 31.823 -0.224 0.000 0.646 193 V HN 0.260 nan 8.190 nan 0.000 0.447 194 G N -1.223 107.458 108.800 -0.198 0.000 2.418 194 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 194 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 194 G C 1.477 176.449 174.900 0.120 0.000 1.158 194 G CA 1.309 46.461 45.100 0.088 0.000 0.771 194 G HN 0.644 nan 8.290 nan 0.000 0.545 195 H N -0.089 118.968 119.070 -0.021 0.000 2.357 195 H HA 0.018 4.574 4.556 0.000 0.000 0.301 195 H C 2.310 177.655 175.328 0.028 0.000 1.082 195 H CA 1.815 57.875 56.048 0.020 0.000 1.342 195 H CB -0.356 29.382 29.762 -0.040 0.000 1.389 195 H HN 0.596 nan 8.280 nan 0.000 0.511 196 H N -0.887 118.126 119.070 -0.096 0.000 2.389 196 H HA -0.071 4.485 4.556 0.000 0.000 0.299 196 H C 2.132 177.299 175.328 -0.269 0.000 1.081 196 H CA 0.925 56.914 56.048 -0.098 0.000 1.345 196 H CB 0.151 29.995 29.762 0.137 0.000 1.393 196 H HN 0.382 nan 8.280 nan 0.000 0.520 197 L N -0.168 120.751 121.223 -0.507 0.000 2.141 197 L HA -0.055 4.285 4.340 0.000 0.000 0.209 197 L C 1.822 178.209 176.870 -0.805 0.000 1.094 197 L CA 1.392 55.508 54.840 -1.207 0.000 0.763 197 L CB -0.777 40.182 42.059 -1.833 0.000 0.908 197 L HN 0.180 nan 8.230 nan 0.000 0.437 198 L N -0.744 120.224 121.223 -0.425 0.000 2.093 198 L HA -0.119 4.221 4.340 0.000 0.000 0.208 198 L C 2.555 179.351 176.870 -0.124 0.000 1.085 198 L CA 0.857 55.563 54.840 -0.223 0.000 0.755 198 L CB -0.444 41.526 42.059 -0.150 0.000 0.904 198 L HN 0.197 nan 8.230 nan 0.000 0.435 199 V N -0.054 119.748 119.914 -0.186 0.000 2.358 199 V HA -0.265 3.856 4.120 0.000 0.000 0.246 199 V C 2.749 178.858 176.094 0.025 0.000 1.047 199 V CA 1.722 63.968 62.300 -0.090 0.000 1.035 199 V CB -0.905 30.855 31.823 -0.105 0.000 0.658 199 V HN 0.470 nan 8.190 nan 0.000 0.452 200 A N -0.358 122.497 122.820 0.059 0.000 1.908 200 A HA -0.314 4.006 4.320 0.000 0.000 0.218 200 A C 2.267 180.029 177.584 0.296 0.000 1.181 200 A CA 2.155 54.335 52.037 0.240 0.000 0.627 200 A CB -0.953 18.222 19.000 0.292 0.000 0.818 200 A HN 0.746 nan 8.150 nan 0.000 0.445 201 H N -0.221 118.939 119.070 0.150 0.000 2.290 201 H HA -0.127 4.429 4.556 0.000 0.000 0.298 201 H C 2.270 177.669 175.328 0.119 0.000 1.087 201 H CA 2.083 58.261 56.048 0.215 0.000 1.291 201 H CB -0.646 29.177 29.762 0.102 0.000 1.369 201 H HN 0.372 nan 8.280 nan 0.000 0.492 202 G N 1.338 110.081 108.800 -0.094 0.000 2.446 202 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 202 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 202 G C 2.142 176.984 174.900 -0.097 0.000 1.168 202 G CA 0.890 45.900 45.100 -0.149 0.000 0.771 202 G HN 0.388 nan 8.290 nan 0.000 0.551 203 L N 0.706 121.927 121.223 -0.003 0.000 2.046 203 L HA -0.085 4.256 4.340 0.000 0.000 0.208 203 L C 3.201 180.102 176.870 0.051 0.000 1.077 203 L CA 1.249 56.109 54.840 0.034 0.000 0.747 203 L CB -0.385 41.719 42.059 0.075 0.000 0.896 203 L HN 0.183 nan 8.230 nan 0.000 0.432 204 S N -0.531 115.225 115.700 0.093 0.000 2.382 204 S HA -0.134 4.336 4.470 0.000 0.000 0.228 204 S C 2.028 176.713 174.600 0.141 0.000 1.027 204 S CA 1.095 59.387 58.200 0.153 0.000 0.991 204 S CB -0.189 63.153 63.200 0.237 0.000 0.823 204 S HN 0.167 nan 8.310 nan 0.000 0.469 205 V N 1.935 121.811 119.914 -0.064 0.000 2.358 205 V HA -0.135 3.985 4.120 0.000 0.000 0.246 205 V C 2.588 178.669 176.094 -0.022 0.000 1.047 205 V CA 1.457 63.678 62.300 -0.130 0.000 1.035 205 V CB -0.568 31.088 31.823 -0.278 0.000 0.658 205 V HN 0.365 nan 8.190 nan 0.000 0.452 206 R N -0.113 120.374 120.500 -0.021 0.000 2.082 206 R HA -0.143 4.197 4.340 0.000 0.000 0.234 206 R C 2.592 178.901 176.300 0.015 0.000 1.136 206 R CA 1.440 57.537 56.100 -0.005 0.000 0.935 206 R CB -0.422 29.875 30.300 -0.006 0.000 0.842 206 R HN 0.365 nan 8.270 nan 0.000 0.430 207 R N 0.093 120.626 120.500 0.055 0.000 2.103 207 R HA -0.163 4.177 4.340 0.000 0.000 0.242 207 R C 2.094 178.410 176.300 0.028 0.000 1.142 207 R CA 1.225 57.368 56.100 0.071 0.000 0.960 207 R CB -1.105 29.280 30.300 0.140 0.000 0.858 207 R HN 0.265 nan 8.270 nan 0.000 0.439 208 F N 2.068 121.894 119.950 -0.207 0.000 2.095 208 F HA -0.228 4.299 4.527 0.000 0.000 0.298 208 F C 2.310 177.881 175.800 -0.381 0.000 1.104 208 F CA 1.628 59.251 58.000 -0.628 0.000 1.232 208 F CB 0.053 38.525 39.000 -0.881 0.000 0.987 208 F HN -0.125 nan 8.300 nan 0.000 0.475 209 R N 0.660 121.118 120.500 -0.069 0.000 2.073 209 R HA -0.097 4.243 4.340 0.000 0.000 0.229 209 R C 2.103 178.318 176.300 -0.142 0.000 1.120 209 R CA 1.661 57.702 56.100 -0.099 0.000 0.967 209 R CB -1.056 29.235 30.300 -0.014 0.000 0.862 209 R HN 0.451 nan 8.270 nan 0.000 0.436 210 E N 0.726 120.863 120.200 -0.106 0.000 2.077 210 E HA -0.089 4.261 4.350 0.000 0.000 0.193 210 E C 1.943 178.462 176.600 -0.135 0.000 0.989 210 E CA 0.804 57.148 56.400 -0.095 0.000 0.800 210 E CB -0.096 29.570 29.700 -0.057 0.000 0.746 210 E HN 0.199 nan 8.360 nan 0.000 0.452 211 L N -0.275 120.839 121.223 -0.182 0.000 2.478 211 L HA 0.069 4.409 4.340 0.000 0.000 0.223 211 L C 1.306 177.987 176.870 -0.315 0.000 1.140 211 L CA 0.375 55.081 54.840 -0.223 0.000 0.842 211 L CB -0.242 41.692 42.059 -0.207 0.000 0.953 211 L HN 0.298 nan 8.230 nan 0.000 0.452 212 G N 0.690 109.286 108.800 -0.339 0.000 2.221 212 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 212 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 212 G C 0.314 174.973 174.900 -0.402 0.000 1.041 212 G CA 0.387 45.292 45.100 -0.324 0.000 0.807 212 G HN 0.295 nan 8.290 nan 0.000 0.502 213 T N 0.988 115.125 114.554 -0.695 0.000 2.903 213 T HA 0.411 4.761 4.350 0.000 0.000 0.314 213 T C 1.112 175.523 174.700 -0.481 0.000 1.078 213 T CA 0.530 62.254 62.100 -0.625 0.000 1.114 213 T CB 1.026 69.127 68.868 -1.279 0.000 0.987 213 T HN 0.401 nan 8.240 nan 0.000 0.548 214 S N 1.469 117.155 115.700 -0.023 0.000 2.564 214 S HA 0.534 5.004 4.470 0.000 0.000 0.278 214 S C 1.074 175.798 174.600 0.207 0.000 1.333 214 S CA 0.236 58.427 58.200 -0.014 0.000 1.048 214 S CB 0.390 63.516 63.200 -0.123 0.000 0.900 214 S HN 1.238 nan 8.310 nan 0.000 0.505 215 G N 2.217 111.095 108.800 0.130 0.000 2.568 215 G HA2 -0.135 3.825 3.960 0.000 0.000 0.222 215 G HA3 -0.135 3.825 3.960 0.000 0.000 0.222 215 G C -0.858 174.200 174.900 0.264 0.000 1.321 215 G CA -0.099 45.087 45.100 0.143 0.000 0.893 215 G HN 0.910 nan 8.290 nan 0.000 0.569 216 Q N -1.013 118.858 119.800 0.118 0.000 2.351 216 Q HA 0.854 5.195 4.340 0.000 0.000 0.273 216 Q C -0.546 175.367 176.000 -0.146 0.000 1.077 216 Q CA -1.129 54.693 55.803 0.032 0.000 0.843 216 Q CB 2.868 31.626 28.738 0.033 0.000 1.367 216 Q HN 1.210 nan 8.270 nan 0.000 0.449 217 I N -0.023 120.366 120.570 -0.302 0.000 2.722 217 I HA 0.777 4.947 4.170 0.000 0.000 0.295 217 I C -1.083 174.956 176.117 -0.129 0.000 1.161 217 I CA -0.498 60.567 61.300 -0.393 0.000 1.032 217 I CB 2.208 39.562 38.000 -1.078 0.000 1.244 217 I HN 0.931 nan 8.210 nan 0.000 0.421 218 G N 6.139 114.943 108.800 0.006 0.000 2.815 218 G HA2 0.571 4.531 3.960 0.000 0.000 0.305 218 G HA3 0.571 4.531 3.960 0.000 0.000 0.305 218 G C -2.110 172.902 174.900 0.187 0.000 1.277 218 G CA -0.569 44.607 45.100 0.126 0.000 0.795 218 G HN 0.667 nan 8.290 nan 0.000 0.528 219 I N -0.640 120.023 120.570 0.155 0.000 2.828 219 I HA 0.712 4.882 4.170 0.000 0.000 0.302 219 I C -0.698 175.490 176.117 0.118 0.000 1.101 219 I CA -1.403 59.964 61.300 0.110 0.000 1.031 219 I CB 2.306 40.243 38.000 -0.105 0.000 1.231 219 I HN 0.730 nan 8.210 nan 0.000 0.427 220 A N 7.927 130.815 122.820 0.114 0.000 2.802 220 A HA 0.594 4.914 4.320 0.000 0.000 0.344 220 A C -2.741 174.906 177.584 0.105 0.000 1.215 220 A CA -1.464 50.642 52.037 0.116 0.000 0.821 220 A CB -0.163 18.900 19.000 0.105 0.000 1.099 220 A HN 0.397 nan 8.150 nan 0.000 0.479 221 P HA 0.133 nan 4.420 nan 0.000 0.275 221 P C -0.776 176.638 177.300 0.190 0.000 1.228 221 P CA -0.276 62.901 63.100 0.129 0.000 0.786 221 P CB 0.964 32.767 31.700 0.173 0.000 0.927 222 N N 1.681 120.520 118.700 0.231 0.000 2.514 222 N HA 0.154 4.894 4.740 0.000 0.000 0.277 222 N C -0.559 175.131 175.510 0.300 0.000 1.126 222 N CA -0.459 52.752 53.050 0.267 0.000 0.978 222 N CB 0.510 39.178 38.487 0.302 0.000 1.106 222 N HN 0.104 nan 8.380 nan 0.000 0.461 223 V N 0.895 120.948 119.914 0.233 0.000 2.481 223 V HA 0.359 4.479 4.120 0.000 0.000 0.286 223 V C 0.138 176.253 176.094 0.035 0.000 1.042 223 V CA -0.488 61.935 62.300 0.207 0.000 0.928 223 V CB 1.407 33.386 31.823 0.261 0.000 0.986 223 V HN 0.912 nan 8.190 nan 0.000 0.462 224 S N 5.855 121.492 115.700 -0.106 0.000 2.578 224 S HA 0.683 5.153 4.470 0.000 0.000 0.301 224 S C -1.388 173.254 174.600 0.070 0.000 1.091 224 S CA -0.582 57.411 58.200 -0.345 0.000 1.032 224 S CB 1.227 63.894 63.200 -0.887 0.000 1.064 224 S HN 0.779 nan 8.310 nan 0.000 0.508 225 W N 3.194 124.382 121.300 -0.187 0.000 3.326 225 W HA 0.577 5.238 4.660 0.000 0.000 0.333 225 W C -1.549 174.904 176.519 -0.111 0.000 1.108 225 W CA -0.669 56.608 57.345 -0.113 0.000 1.245 225 W CB 1.524 31.003 29.460 0.031 0.000 1.331 225 W HN 0.903 nan 8.180 nan 0.000 0.464 226 A N 4.289 126.635 122.820 -0.790 0.000 2.414 226 A HA 0.784 5.104 4.320 0.000 0.000 0.306 226 A C -2.016 175.165 177.584 -0.672 0.000 1.054 226 A CA -0.514 51.198 52.037 -0.543 0.000 0.724 226 A CB 2.167 20.932 19.000 -0.392 0.000 1.267 226 A HN 0.288 nan 8.150 nan 0.000 0.418 227 V N 3.978 123.678 119.914 -0.358 0.000 2.555 227 V HA 0.580 4.700 4.120 0.000 0.000 0.302 227 V C -2.213 173.803 176.094 -0.130 0.000 1.038 227 V CA -1.826 60.330 62.300 -0.240 0.000 0.887 227 V CB 2.428 34.196 31.823 -0.093 0.000 0.991 227 V HN 0.859 nan 8.190 nan 0.000 0.434 228 P HA 0.088 nan 4.420 nan 0.000 0.275 228 P C -0.148 177.168 177.300 0.026 0.000 1.227 228 P CA 0.009 63.088 63.100 -0.034 0.000 0.781 228 P CB 1.001 32.671 31.700 -0.050 0.000 0.906 229 Y N 3.087 123.360 120.300 -0.043 0.000 2.133 229 Y HA -0.142 4.409 4.550 0.000 0.000 0.287 229 Y C 1.470 177.360 175.900 -0.016 0.000 1.134 229 Y CA 2.021 60.107 58.100 -0.024 0.000 1.133 229 Y CB -0.126 38.323 38.460 -0.018 0.000 0.987 229 Y HN 0.473 nan 8.280 nan 0.000 0.502 230 S N -1.739 114.006 115.700 0.075 0.000 2.747 230 S HA 0.260 4.730 4.470 0.000 0.000 0.300 230 S C 0.763 175.354 174.600 -0.016 0.000 1.121 230 S CA -0.106 58.090 58.200 -0.007 0.000 0.995 230 S CB 1.178 64.426 63.200 0.079 0.000 1.113 230 S HN 0.326 nan 8.310 nan 0.000 0.547 231 T N -1.024 113.515 114.554 -0.026 0.000 3.219 231 T HA 0.210 4.560 4.350 0.000 0.000 0.249 231 T C 0.849 175.538 174.700 -0.018 0.000 1.099 231 T CA 0.088 62.171 62.100 -0.028 0.000 0.988 231 T CB -1.118 67.731 68.868 -0.032 0.000 0.999 231 T HN 0.834 nan 8.240 nan 0.000 0.550 232 S N 0.564 116.264 115.700 -0.001 0.000 2.579 232 S HA 0.216 4.687 4.470 0.000 0.000 0.275 232 S C 1.090 175.675 174.600 -0.024 0.000 1.345 232 S CA -0.503 57.696 58.200 -0.002 0.000 1.031 232 S CB 1.291 64.506 63.200 0.025 0.000 0.892 232 S HN 0.165 nan 8.310 nan 0.000 0.529 233 E N 1.200 121.377 120.200 -0.040 0.000 2.110 233 E HA -0.153 4.197 4.350 0.000 0.000 0.193 233 E C 2.114 178.661 176.600 -0.089 0.000 0.988 233 E CA 1.862 58.223 56.400 -0.066 0.000 0.804 233 E CB -0.266 29.394 29.700 -0.067 0.000 0.745 233 E HN 0.940 nan 8.360 nan 0.000 0.458 234 E N -0.175 119.970 120.200 -0.091 0.000 2.106 234 E HA -0.186 4.164 4.350 0.000 0.000 0.192 234 E C 1.192 177.766 176.600 -0.045 0.000 0.984 234 E CA 1.363 57.672 56.400 -0.152 0.000 0.806 234 E CB -0.224 29.340 29.700 -0.228 0.000 0.750 234 E HN 0.108 nan 8.360 nan 0.000 0.458 235 D N 1.294 121.708 120.400 0.022 0.000 2.144 235 D HA -0.123 4.518 4.640 0.000 0.000 0.200 235 D C 1.787 178.065 176.300 -0.036 0.000 0.978 235 D CA 1.104 55.129 54.000 0.041 0.000 0.833 235 D CB -0.140 40.697 40.800 0.061 0.000 0.961 235 D HN 0.218 nan 8.370 nan 0.000 0.470 236 K N 0.573 120.935 120.400 -0.064 0.000 2.057 236 K HA -0.097 4.223 4.320 0.000 0.000 0.207 236 K C 1.947 178.464 176.600 -0.138 0.000 1.049 236 K CA 1.279 57.503 56.287 -0.104 0.000 0.931 236 K CB -0.014 32.429 32.500 -0.096 0.000 0.714 236 K HN 0.035 nan 8.250 nan 0.000 0.440 237 A N 1.030 123.769 122.820 -0.136 0.000 1.898 237 A HA -0.060 4.260 4.320 0.000 0.000 0.216 237 A C 2.335 179.821 177.584 -0.163 0.000 1.181 237 A CA 1.718 53.659 52.037 -0.161 0.000 0.620 237 A CB -0.810 18.092 19.000 -0.163 0.000 0.819 237 A HN 0.477 nan 8.150 nan 0.000 0.442 238 A N -0.911 121.831 122.820 -0.129 0.000 1.908 238 A HA -0.210 4.110 4.320 0.000 0.000 0.218 238 A C 2.283 179.759 177.584 -0.179 0.000 1.181 238 A CA 1.826 53.786 52.037 -0.127 0.000 0.627 238 A CB -1.267 17.738 19.000 0.008 0.000 0.818 238 A HN 0.611 nan 8.150 nan 0.000 0.445 239 C N -1.254 117.939 119.300 -0.179 0.000 2.457 239 C HA 0.171 4.631 4.460 0.000 0.000 0.278 239 C C 3.289 178.124 174.990 -0.259 0.000 1.309 239 C CA 0.471 59.339 59.018 -0.250 0.000 1.735 239 C CB -1.284 26.283 27.740 -0.289 0.000 1.992 239 C HN 0.711 nan 8.230 nan 0.000 0.493 240 A N 0.853 123.558 122.820 -0.191 0.000 1.902 240 A HA -0.173 4.147 4.320 0.000 0.000 0.217 240 A C 2.256 179.887 177.584 0.079 0.000 1.181 240 A CA 1.320 53.298 52.037 -0.098 0.000 0.623 240 A CB -0.493 18.390 19.000 -0.194 0.000 0.818 240 A HN 0.648 nan 8.150 nan 0.000 0.443 241 R N -0.984 119.510 120.500 -0.009 0.000 2.073 241 R HA -0.098 4.242 4.340 0.000 0.000 0.234 241 R C 2.327 178.472 176.300 -0.259 0.000 1.134 241 R CA 1.868 57.835 56.100 -0.222 0.000 0.952 241 R CB -0.907 29.055 30.300 -0.562 0.000 0.850 241 R HN 0.522 nan 8.270 nan 0.000 0.433 242 T N 1.502 115.902 114.554 -0.257 0.000 2.684 242 T HA -0.124 4.226 4.350 0.000 0.000 0.267 242 T C 1.955 176.535 174.700 -0.200 0.000 1.036 242 T CA 1.356 63.307 62.100 -0.249 0.000 1.148 242 T CB -0.169 68.536 68.868 -0.271 0.000 0.863 242 T HN 0.145 nan 8.240 nan 0.000 0.436 243 I N 0.845 121.294 120.570 -0.201 0.000 2.163 243 I HA -0.149 4.021 4.170 0.000 0.000 0.240 243 I C 2.720 178.872 176.117 0.058 0.000 1.081 243 I CA 1.011 62.220 61.300 -0.151 0.000 1.353 243 I CB -0.352 37.457 38.000 -0.318 0.000 1.054 243 I HN 0.160 nan 8.210 nan 0.000 0.407 244 S N 0.748 116.527 115.700 0.132 0.000 2.399 244 S HA -0.153 4.317 4.470 0.000 0.000 0.231 244 S C 1.885 176.635 174.600 0.250 0.000 1.022 244 S CA 1.083 59.451 58.200 0.279 0.000 0.983 244 S CB -0.345 63.102 63.200 0.412 0.000 0.803 244 S HN 0.262 nan 8.310 nan 0.000 0.480 245 L N 1.003 122.274 121.223 0.081 0.000 2.141 245 L HA -0.028 4.312 4.340 0.000 0.000 0.209 245 L C 1.872 178.971 176.870 0.381 0.000 1.094 245 L CA 1.849 56.723 54.840 0.057 0.000 0.763 245 L CB -0.621 41.321 42.059 -0.195 0.000 0.908 245 L HN 0.250 nan 8.230 nan 0.000 0.437 246 H N -1.704 117.459 119.070 0.155 0.000 2.333 246 H HA -0.038 4.519 4.556 0.000 0.000 0.302 246 H C 2.297 177.912 175.328 0.478 0.000 1.075 246 H CA 1.777 57.950 56.048 0.208 0.000 1.348 246 H CB 0.114 29.785 29.762 -0.150 0.000 1.393 246 H HN 0.528 nan 8.280 nan 0.000 0.509 247 S N -0.802 115.217 115.700 0.532 0.000 2.738 247 S HA -0.036 4.434 4.470 0.000 0.000 0.216 247 S C 1.691 176.596 174.600 0.509 0.000 0.968 247 S CA 0.293 58.803 58.200 0.516 0.000 0.879 247 S CB -0.053 63.425 63.200 0.463 0.000 0.837 247 S HN 0.235 nan 8.310 nan 0.000 0.622 248 D N 0.582 121.284 120.400 0.503 0.000 2.190 248 D HA -0.139 4.501 4.640 0.000 0.000 0.200 248 D C 1.376 177.868 176.300 0.320 0.000 0.992 248 D CA 1.046 55.323 54.000 0.461 0.000 0.854 248 D CB -0.336 40.757 40.800 0.487 0.000 0.936 248 D HN 0.514 nan 8.370 nan 0.000 0.462 249 W N 0.263 121.635 121.300 0.121 0.000 2.364 249 W HA -0.154 4.506 4.660 0.000 0.000 0.281 249 W C 1.707 178.046 176.519 -0.301 0.000 1.219 249 W CA 1.045 58.342 57.345 -0.080 0.000 1.220 249 W CB -0.363 28.968 29.460 -0.215 0.000 1.127 249 W HN -0.057 nan 8.180 nan 0.000 0.556 250 F N -2.138 117.953 119.950 0.234 0.000 2.559 250 F HA 0.131 4.658 4.527 0.000 0.000 0.286 250 F C 1.935 177.675 175.800 -0.101 0.000 1.108 250 F CA 0.538 58.553 58.000 0.024 0.000 1.436 250 F CB -0.820 38.237 39.000 0.094 0.000 1.130 250 F HN -0.326 nan 8.300 nan 0.000 0.584 251 L N -0.317 120.974 121.223 0.113 0.000 2.270 251 L HA -0.075 4.265 4.340 0.000 0.000 0.210 251 L C 2.427 179.169 176.870 -0.213 0.000 1.104 251 L CA 0.915 55.697 54.840 -0.098 0.000 0.804 251 L CB -0.479 41.439 42.059 -0.236 0.000 0.937 251 L HN 0.207 nan 8.230 nan 0.000 0.450 252 Q N 0.483 120.251 119.800 -0.052 0.000 2.079 252 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 252 Q C -0.548 175.390 176.000 -0.103 0.000 0.974 252 Q CA 1.520 57.348 55.803 0.041 0.000 0.840 252 Q CB -0.438 28.375 28.738 0.124 0.000 0.898 252 Q HN 0.282 nan 8.270 nan 0.000 0.430 253 P HA -0.140 nan 4.420 nan 0.000 0.216 253 P C 0.912 178.080 177.300 -0.220 0.000 1.153 253 P CA 1.196 64.077 63.100 -0.365 0.000 0.848 253 P CB -0.009 31.290 31.700 -0.669 0.000 0.787 254 I N -2.613 117.823 120.570 -0.223 0.000 2.179 254 I HA -0.258 3.912 4.170 0.000 0.000 0.242 254 I C 1.977 177.903 176.117 -0.318 0.000 1.088 254 I CA 1.758 62.900 61.300 -0.265 0.000 1.357 254 I CB -0.497 37.292 38.000 -0.352 0.000 1.051 254 I HN -0.033 nan 8.210 nan 0.000 0.409 255 Y N -0.029 120.178 120.300 -0.154 0.000 2.476 255 Y HA 0.020 4.570 4.550 0.000 0.000 0.283 255 Y C 2.078 177.985 175.900 0.012 0.000 1.109 255 Y CA 0.545 58.600 58.100 -0.074 0.000 1.246 255 Y CB 0.178 38.559 38.460 -0.132 0.000 1.068 255 Y HN 0.153 nan 8.280 nan 0.000 0.552 256 Q N -1.325 118.561 119.800 0.143 0.000 2.164 256 Q HA 0.271 4.611 4.340 0.000 0.000 0.226 256 Q C 1.066 177.090 176.000 0.042 0.000 0.813 256 Q CA 0.401 56.275 55.803 0.118 0.000 0.978 256 Q CB 1.422 30.260 28.738 0.167 0.000 1.149 256 Q HN 0.415 nan 8.270 nan 0.000 0.489 257 G N 1.807 110.599 108.800 -0.014 0.000 2.147 257 G HA2 -0.279 3.682 3.960 0.000 0.000 0.244 257 G HA3 -0.279 3.682 3.960 0.000 0.000 0.244 257 G C 0.034 174.904 174.900 -0.051 0.000 1.005 257 G CA 0.495 45.572 45.100 -0.038 0.000 0.713 257 G HN 0.463 nan 8.290 nan 0.000 0.515 258 S N -1.795 113.852 115.700 -0.088 0.000 2.565 258 S HA 0.693 5.163 4.470 0.000 0.000 0.269 258 S C -0.792 173.712 174.600 -0.160 0.000 1.153 258 S CA -1.169 56.989 58.200 -0.071 0.000 0.835 258 S CB 1.582 64.796 63.200 0.023 0.000 1.122 258 S HN 0.572 nan 8.310 nan 0.000 0.462 259 Y N 0.915 121.131 120.300 -0.140 0.000 2.307 259 Y HA 0.463 5.013 4.550 0.000 0.000 0.324 259 Y C -2.332 173.525 175.900 -0.072 0.000 1.238 259 Y CA -1.783 56.151 58.100 -0.276 0.000 1.280 259 Y CB 0.638 38.848 38.460 -0.418 0.000 1.248 259 Y HN 0.424 nan 8.280 nan 0.000 0.508 260 P HA -0.041 nan 4.420 nan 0.000 0.260 260 P C 0.101 177.553 177.300 0.253 0.000 1.207 260 P CA 0.305 63.569 63.100 0.274 0.000 0.780 260 P CB 0.737 32.639 31.700 0.337 0.000 0.789 261 Q N 4.616 124.570 119.800 0.257 0.000 2.077 261 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 261 Q C 1.486 177.621 176.000 0.224 0.000 0.989 261 Q CA 2.118 58.048 55.803 0.211 0.000 0.853 261 Q CB -0.975 27.868 28.738 0.175 0.000 0.907 261 Q HN 0.556 nan 8.270 nan 0.000 0.418 262 F N -1.295 118.695 119.950 0.067 0.000 2.216 262 F HA -0.055 4.472 4.527 0.000 0.000 0.300 262 F C 1.489 177.301 175.800 0.020 0.000 1.085 262 F CA 0.997 59.019 58.000 0.038 0.000 1.326 262 F CB -0.685 38.313 39.000 -0.003 0.000 1.027 262 F HN 0.083 nan 8.300 nan 0.000 0.497 263 L N -0.253 120.568 121.223 -0.670 0.000 2.270 263 L HA -0.042 4.299 4.340 0.000 0.000 0.210 263 L C 2.466 179.144 176.870 -0.321 0.000 1.104 263 L CA 0.249 54.635 54.840 -0.757 0.000 0.804 263 L CB -0.336 41.259 42.059 -0.774 0.000 0.937 263 L HN 0.083 nan 8.230 nan 0.000 0.450 264 V N -0.054 119.880 119.914 0.032 0.000 2.343 264 V HA -0.285 3.835 4.120 0.000 0.000 0.247 264 V C 2.024 178.180 176.094 0.104 0.000 1.051 264 V CA 1.892 64.287 62.300 0.158 0.000 1.036 264 V CB -0.424 31.488 31.823 0.149 0.000 0.654 264 V HN 0.437 nan 8.190 nan 0.000 0.451 265 D N -1.099 119.350 120.400 0.081 0.000 2.117 265 D HA -0.202 4.438 4.640 0.000 0.000 0.197 265 D C 1.802 178.149 176.300 0.078 0.000 0.987 265 D CA 1.160 55.212 54.000 0.086 0.000 0.829 265 D CB -0.356 40.511 40.800 0.112 0.000 0.961 265 D HN 0.604 nan 8.370 nan 0.000 0.460 266 W N 0.861 122.057 121.300 -0.174 0.000 2.333 266 W HA -0.265 4.396 4.660 0.000 0.000 0.316 266 W C 1.635 178.109 176.519 -0.076 0.000 1.215 266 W CA 1.018 58.234 57.345 -0.215 0.000 1.278 266 W CB -0.449 28.723 29.460 -0.480 0.000 1.154 266 W HN -0.081 nan 8.180 nan 0.000 0.486 267 F N 0.983 121.000 119.950 0.111 0.000 2.234 267 F HA -0.075 4.452 4.527 0.000 0.000 0.299 267 F C 2.729 178.501 175.800 -0.046 0.000 1.087 267 F CA 1.402 59.413 58.000 0.017 0.000 1.340 267 F CB -1.728 37.304 39.000 0.054 0.000 1.031 267 F HN -0.091 nan 8.300 nan 0.000 0.500 268 A N 0.072 122.983 122.820 0.152 0.000 1.933 268 A HA -0.159 4.161 4.320 0.000 0.000 0.218 268 A C 2.182 179.762 177.584 -0.007 0.000 1.175 268 A CA 1.512 53.586 52.037 0.061 0.000 0.628 268 A CB -0.537 18.493 19.000 0.050 0.000 0.814 268 A HN 0.254 nan 8.150 nan 0.000 0.444 269 E N 0.032 120.192 120.200 -0.066 0.000 2.209 269 E HA -0.208 4.142 4.350 0.000 0.000 0.196 269 E C 1.529 178.044 176.600 -0.141 0.000 0.993 269 E CA 1.235 57.551 56.400 -0.139 0.000 0.819 269 E CB -0.302 29.232 29.700 -0.276 0.000 0.745 269 E HN 0.805 nan 8.360 nan 0.000 0.477 270 Q N -0.771 118.959 119.800 -0.116 0.000 2.246 270 Q HA 0.207 4.547 4.340 0.000 0.000 0.202 270 Q C 0.617 176.592 176.000 -0.042 0.000 0.883 270 Q CA 0.344 56.099 55.803 -0.080 0.000 0.952 270 Q CB 0.743 29.455 28.738 -0.044 0.000 1.078 270 Q HN 0.357 nan 8.270 nan 0.000 0.493 271 G N 0.202 108.983 108.800 -0.032 0.000 2.143 271 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 271 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 271 G C -0.016 174.867 174.900 -0.029 0.000 0.991 271 G CA 0.157 45.240 45.100 -0.030 0.000 0.689 271 G HN 0.487 nan 8.290 nan 0.000 0.522 272 A N -0.274 122.539 122.820 -0.011 0.000 2.350 272 A HA 1.002 5.322 4.320 0.000 0.000 0.324 272 A C 0.219 177.807 177.584 0.007 0.000 1.118 272 A CA 0.494 52.509 52.037 -0.036 0.000 0.783 272 A CB 1.579 20.516 19.000 -0.105 0.000 1.236 272 A HN 1.702 nan 8.150 nan 0.000 0.457 273 T N -1.163 113.375 114.554 -0.026 0.000 2.909 273 T HA 0.596 4.946 4.350 0.000 0.000 0.299 273 T C -0.542 174.114 174.700 -0.073 0.000 1.073 273 T CA -0.676 61.412 62.100 -0.019 0.000 0.999 273 T CB 1.021 69.875 68.868 -0.023 0.000 1.098 273 T HN 0.653 nan 8.240 nan 0.000 0.477 274 V N 3.842 123.686 119.914 -0.116 0.000 2.521 274 V HA 0.298 4.418 4.120 0.000 0.000 0.286 274 V C -1.518 174.419 176.094 -0.261 0.000 1.034 274 V CA -1.403 60.746 62.300 -0.252 0.000 1.045 274 V CB 0.372 31.893 31.823 -0.502 0.000 0.974 274 V HN 0.837 nan 8.190 nan 0.000 0.480 275 P HA 0.260 nan 4.420 nan 0.000 0.226 275 P C -0.257 176.916 177.300 -0.212 0.000 1.783 275 P CA -0.015 63.000 63.100 -0.142 0.000 0.980 275 P CB -0.134 31.560 31.700 -0.009 0.000 1.967 276 I N 1.315 121.718 120.570 -0.278 0.000 2.396 276 I HA 0.120 4.290 4.170 0.000 0.000 0.289 276 I C 1.022 177.153 176.117 0.023 0.000 1.056 276 I CA -0.155 61.040 61.300 -0.175 0.000 1.365 276 I CB 0.450 38.377 38.000 -0.121 0.000 1.407 276 I HN 0.086 nan 8.210 nan 0.000 0.509 277 Q N 4.267 124.143 119.800 0.126 0.000 2.193 277 Q HA 0.255 4.595 4.340 0.000 0.000 0.246 277 Q C -0.879 175.175 176.000 0.089 0.000 0.959 277 Q CA -1.077 54.785 55.803 0.098 0.000 0.904 277 Q CB 1.404 30.210 28.738 0.113 0.000 1.238 277 Q HN 0.445 nan 8.270 nan 0.000 0.469 278 D N 0.307 120.744 120.400 0.061 0.000 2.493 278 D HA 0.125 4.766 4.640 0.000 0.000 0.240 278 D C 1.004 177.337 176.300 0.056 0.000 1.142 278 D CA 1.503 55.534 54.000 0.051 0.000 0.872 278 D CB 0.507 41.329 40.800 0.037 0.000 1.173 278 D HN 0.817 nan 8.370 nan 0.000 0.467 279 G N 2.650 111.481 108.800 0.052 0.000 2.184 279 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 279 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 279 G C 1.023 175.957 174.900 0.057 0.000 0.975 279 G CA 0.513 45.640 45.100 0.045 0.000 0.642 279 G HN 0.494 nan 8.290 nan 0.000 0.536 280 D N 0.157 120.613 120.400 0.092 0.000 2.084 280 D HA -0.054 4.586 4.640 0.000 0.000 0.194 280 D C 2.699 179.051 176.300 0.087 0.000 0.990 280 D CA 1.460 55.532 54.000 0.120 0.000 0.826 280 D CB -0.179 40.786 40.800 0.275 0.000 0.971 280 D HN 0.347 nan 8.370 nan 0.000 0.453 281 M N 0.785 120.442 119.600 0.094 0.000 2.149 281 M HA -0.115 4.365 4.480 0.000 0.000 0.261 281 M C 1.364 177.667 176.300 0.005 0.000 1.064 281 M CA 1.147 56.471 55.300 0.039 0.000 1.102 281 M CB -0.874 31.747 32.600 0.036 0.000 1.369 281 M HN -0.021 nan 8.290 nan 0.000 0.408 282 D N 0.305 120.714 120.400 0.016 0.000 2.144 282 D HA -0.013 4.627 4.640 0.000 0.000 0.200 282 D C 2.215 178.512 176.300 -0.004 0.000 0.978 282 D CA 0.969 54.971 54.000 0.005 0.000 0.833 282 D CB -0.115 40.692 40.800 0.011 0.000 0.961 282 D HN 0.356 nan 8.370 nan 0.000 0.470 283 I N 0.714 121.285 120.570 0.002 0.000 2.202 283 I HA -0.210 3.960 4.170 0.000 0.000 0.242 283 I C 2.314 178.420 176.117 -0.018 0.000 1.091 283 I CA 0.730 62.027 61.300 -0.006 0.000 1.368 283 I CB -0.093 37.910 38.000 0.004 0.000 1.058 283 I HN -0.065 nan 8.210 nan 0.000 0.410 284 I N 0.648 121.206 120.570 -0.021 0.000 2.361 284 I HA -0.201 3.969 4.170 0.000 0.000 0.251 284 I C 2.297 178.393 176.117 -0.036 0.000 1.133 284 I CA 1.405 62.691 61.300 -0.023 0.000 1.413 284 I CB -0.739 37.215 38.000 -0.076 0.000 1.073 284 I HN 0.264 nan 8.210 nan 0.000 0.424 285 G N 0.437 109.206 108.800 -0.053 0.000 2.990 285 G HA2 -0.135 3.825 3.960 0.000 0.000 0.206 285 G HA3 -0.135 3.825 3.960 0.000 0.000 0.206 285 G C 0.472 175.331 174.900 -0.069 0.000 1.169 285 G CA -0.186 44.872 45.100 -0.070 0.000 0.819 285 G HN 0.242 nan 8.290 nan 0.000 0.517 286 E N 1.623 121.788 120.200 -0.059 0.000 2.493 286 E HA 0.152 4.502 4.350 0.000 0.000 0.255 286 E C -2.061 174.489 176.600 -0.082 0.000 0.999 286 E CA -1.619 54.742 56.400 -0.065 0.000 0.934 286 E CB 0.349 29.997 29.700 -0.085 0.000 0.940 286 E HN 0.052 nan 8.360 nan 0.000 0.473 287 P HA 0.000 nan 4.420 nan 0.000 0.262 287 P C -0.724 176.540 177.300 -0.060 0.000 1.182 287 P CA 0.527 63.591 63.100 -0.060 0.000 0.761 287 P CB 0.143 31.834 31.700 -0.015 0.000 0.795 288 I N -0.765 119.763 120.570 -0.070 0.000 2.693 288 I HA 0.448 4.618 4.170 0.000 0.000 0.303 288 I C 0.390 176.535 176.117 0.047 0.000 1.025 288 I CA -0.794 60.492 61.300 -0.023 0.000 1.086 288 I CB 2.089 40.091 38.000 0.004 0.000 1.268 288 I HN 0.044 nan 8.210 nan 0.000 0.440 289 D N 3.572 124.002 120.400 0.051 0.000 2.234 289 D HA 0.085 4.725 4.640 0.000 0.000 0.205 289 D C 0.297 176.698 176.300 0.169 0.000 0.962 289 D CA 1.656 55.714 54.000 0.097 0.000 0.855 289 D CB 0.171 41.012 40.800 0.068 0.000 0.951 289 D HN 0.644 nan 8.370 nan 0.000 0.500 290 M N -1.082 118.638 119.600 0.200 0.000 3.196 290 M HA 0.377 4.858 4.480 0.000 0.000 0.279 290 M C -1.637 174.830 176.300 0.279 0.000 1.173 290 M CA -1.302 54.168 55.300 0.283 0.000 0.820 290 M CB 1.592 34.440 32.600 0.414 0.000 1.621 290 M HN -0.132 nan 8.290 nan 0.000 0.521 291 I N -1.553 119.203 120.570 0.310 0.000 2.865 291 I HA 1.039 5.209 4.170 0.000 0.000 0.302 291 I C -0.430 175.861 176.117 0.289 0.000 1.140 291 I CA -0.961 60.499 61.300 0.266 0.000 1.021 291 I CB 2.427 40.572 38.000 0.241 0.000 1.233 291 I HN 0.965 nan 8.210 nan 0.000 0.427 292 G N 4.586 113.523 108.800 0.229 0.000 2.389 292 G HA2 0.675 4.635 3.960 0.000 0.000 0.328 292 G HA3 0.675 4.635 3.960 0.000 0.000 0.328 292 G C -0.929 174.069 174.900 0.164 0.000 1.133 292 G CA -0.537 44.677 45.100 0.191 0.000 0.891 292 G HN 0.423 nan 8.290 nan 0.000 0.485 293 I N 1.745 122.404 120.570 0.148 0.000 2.436 293 I HA 0.303 4.473 4.170 0.000 0.000 0.289 293 I C -1.058 175.141 176.117 0.137 0.000 1.010 293 I CA -1.329 60.063 61.300 0.154 0.000 1.098 293 I CB 1.787 39.877 38.000 0.150 0.000 1.266 293 I HN 0.291 nan 8.210 nan 0.000 0.434 294 N N 6.496 125.288 118.700 0.154 0.000 2.444 294 N HA 0.329 5.069 4.740 0.000 0.000 0.262 294 N C -1.176 174.424 175.510 0.151 0.000 0.974 294 N CA -0.259 52.864 53.050 0.121 0.000 0.933 294 N CB 1.348 39.935 38.487 0.167 0.000 1.137 294 N HN 0.431 nan 8.380 nan 0.000 0.498 295 Y N 1.989 122.221 120.300 -0.113 0.000 2.442 295 Y HA 0.387 4.937 4.550 0.000 0.000 0.344 295 Y C -0.710 175.039 175.900 -0.253 0.000 0.976 295 Y CA -0.515 57.551 58.100 -0.057 0.000 1.040 295 Y CB 0.991 39.478 38.460 0.046 0.000 1.228 295 Y HN 0.541 nan 8.280 nan 0.000 0.451 296 Y N 1.487 121.380 120.300 -0.679 0.000 2.731 296 Y HA 0.356 4.906 4.550 0.000 0.000 0.269 296 Y C 0.815 176.524 175.900 -0.317 0.000 1.156 296 Y CA 0.389 58.338 58.100 -0.252 0.000 1.191 296 Y CB 0.898 39.325 38.460 -0.055 0.000 1.382 296 Y HN 0.512 nan 8.280 nan 0.000 0.477 297 S N -0.412 114.987 115.700 -0.501 0.000 2.720 297 S HA 0.732 5.202 4.470 0.000 0.000 0.287 297 S C -1.551 172.975 174.600 -0.124 0.000 1.168 297 S CA -0.609 57.494 58.200 -0.162 0.000 0.832 297 S CB 1.544 64.703 63.200 -0.068 0.000 1.166 297 S HN 0.113 nan 8.310 nan 0.000 0.493 298 M N 2.023 121.690 119.600 0.112 0.000 2.531 298 M HA 0.568 5.048 4.480 0.000 0.000 0.286 298 M C -1.525 174.831 176.300 0.094 0.000 1.232 298 M CA -0.363 55.060 55.300 0.205 0.000 0.877 298 M CB 2.062 34.885 32.600 0.371 0.000 1.726 298 M HN 0.875 nan 8.290 nan 0.000 0.463 299 S N 1.561 117.280 115.700 0.030 0.000 2.661 299 S HA 0.836 5.306 4.470 0.000 0.000 0.285 299 S C -1.507 173.076 174.600 -0.028 0.000 1.138 299 S CA -0.765 57.431 58.200 -0.008 0.000 0.855 299 S CB 2.064 65.227 63.200 -0.063 0.000 1.136 299 S HN 0.492 nan 8.310 nan 0.000 0.484 300 V N 2.469 122.383 119.914 -0.001 0.000 2.378 300 V HA 0.563 4.684 4.120 0.000 0.000 0.288 300 V C -0.868 175.229 176.094 0.004 0.000 1.016 300 V CA -0.571 61.741 62.300 0.019 0.000 0.840 300 V CB 0.917 32.801 31.823 0.102 0.000 0.994 300 V HN 0.892 nan 8.190 nan 0.000 0.431 301 N N 3.464 122.148 118.700 -0.028 0.000 2.402 301 N HA 0.832 5.572 4.740 0.000 0.000 0.294 301 N C -0.612 174.897 175.510 -0.001 0.000 1.203 301 N CA -0.963 52.060 53.050 -0.045 0.000 0.838 301 N CB 1.982 40.409 38.487 -0.100 0.000 1.306 301 N HN 0.792 nan 8.380 nan 0.000 0.510 302 R N -0.637 119.850 120.500 -0.021 0.000 2.740 302 R HA 0.500 4.840 4.340 0.000 0.000 0.273 302 R C -1.350 174.970 176.300 0.033 0.000 0.998 302 R CA -0.807 55.307 56.100 0.024 0.000 0.900 302 R CB 0.726 31.020 30.300 -0.010 0.000 1.223 302 R HN 0.360 nan 8.270 nan 0.000 0.466 303 F N 2.648 122.574 119.950 -0.041 0.000 2.529 303 F HA 0.351 4.878 4.527 0.000 0.000 0.365 303 F C -0.689 175.101 175.800 -0.016 0.000 1.102 303 F CA 0.134 58.115 58.000 -0.032 0.000 1.271 303 F CB 0.737 39.730 39.000 -0.013 0.000 1.120 303 F HN 0.717 nan 8.300 nan 0.000 0.579 304 N N 7.678 125.829 118.700 -0.914 0.000 2.616 304 N HA 0.245 4.985 4.740 0.000 0.000 0.281 304 N C -2.380 172.709 175.510 -0.701 0.000 1.145 304 N CA -1.808 50.763 53.050 -0.797 0.000 0.919 304 N CB 2.025 40.307 38.487 -0.341 0.000 1.509 304 N HN 0.258 nan 8.380 nan 0.000 0.537 305 P HA -0.098 nan 4.420 nan 0.000 0.221 305 P C 0.198 177.452 177.300 -0.076 0.000 1.145 305 P CA 1.251 64.222 63.100 -0.215 0.000 0.795 305 P CB 0.589 32.238 31.700 -0.085 0.000 0.775 306 E N -0.522 119.610 120.200 -0.113 0.000 2.474 306 E HA 0.161 4.511 4.350 0.000 0.000 0.195 306 E C 1.094 177.678 176.600 -0.026 0.000 1.039 306 E CA -0.007 56.365 56.400 -0.046 0.000 0.881 306 E CB -0.056 29.613 29.700 -0.051 0.000 0.970 306 E HN 0.177 nan 8.360 nan 0.000 0.486 307 A N 1.468 124.256 122.820 -0.053 0.000 3.118 307 A HA 0.499 4.819 4.320 0.000 0.000 0.256 307 A C 0.960 178.566 177.584 0.037 0.000 1.667 307 A CA 0.527 52.549 52.037 -0.025 0.000 1.338 307 A CB -0.987 17.968 19.000 -0.075 0.000 1.127 307 A HN 0.168 nan 8.150 nan 0.000 0.634 308 G N -0.047 108.808 108.800 0.091 0.000 2.796 308 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 308 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 308 G C 0.355 175.417 174.900 0.270 0.000 1.381 308 G CA 0.109 45.321 45.100 0.187 0.000 0.867 308 G HN 1.561 nan 8.290 nan 0.000 0.552 309 F N -1.091 118.952 119.950 0.154 0.000 2.333 309 F HA 0.285 4.812 4.527 0.000 0.000 0.300 309 F C 2.035 178.111 175.800 0.461 0.000 1.083 309 F CA 1.671 59.820 58.000 0.250 0.000 1.395 309 F CB -0.320 38.801 39.000 0.201 0.000 1.056 309 F HN 0.261 nan 8.300 nan 0.000 0.529 310 L N 0.112 121.236 121.223 -0.165 0.000 2.640 310 L HA 0.174 4.514 4.340 0.000 0.000 0.230 310 L C 0.574 177.418 176.870 -0.043 0.000 1.123 310 L CA 0.046 54.728 54.840 -0.263 0.000 0.900 310 L CB -0.669 41.017 42.059 -0.622 0.000 1.146 310 L HN 0.131 nan 8.230 nan 0.000 0.484 311 Q N 0.644 120.527 119.800 0.138 0.000 2.435 311 Q HA -0.215 4.125 4.340 0.000 0.000 0.312 311 Q C 0.112 176.133 176.000 0.035 0.000 1.333 311 Q CA 0.555 56.442 55.803 0.141 0.000 0.883 311 Q CB -1.339 27.657 28.738 0.431 0.000 1.170 311 Q HN 0.294 nan 8.270 nan 0.000 0.443 312 S N 0.091 115.757 115.700 -0.056 0.000 2.756 312 S HA 0.354 4.824 4.470 0.000 0.000 0.303 312 S C -0.912 173.635 174.600 -0.088 0.000 1.135 312 S CA -0.717 57.433 58.200 -0.082 0.000 1.066 312 S CB 1.422 64.532 63.200 -0.148 0.000 1.008 312 S HN 0.350 nan 8.310 nan 0.000 0.482 313 E N 3.427 123.572 120.200 -0.091 0.000 2.197 313 E HA 0.253 4.603 4.350 0.000 0.000 0.281 313 E C -0.520 176.029 176.600 -0.084 0.000 0.995 313 E CA -0.451 55.896 56.400 -0.089 0.000 0.808 313 E CB 0.908 30.540 29.700 -0.113 0.000 1.093 313 E HN 0.719 nan 8.360 nan 0.000 0.394 314 E N 5.163 125.322 120.200 -0.069 0.000 2.259 314 E HA 0.169 4.519 4.350 0.000 0.000 0.281 314 E C -0.442 176.125 176.600 -0.056 0.000 1.027 314 E CA -0.741 55.625 56.400 -0.058 0.000 0.838 314 E CB 0.679 30.352 29.700 -0.046 0.000 1.066 314 E HN 0.422 nan 8.360 nan 0.000 0.401 315 I N 4.035 124.574 120.570 -0.053 0.000 2.365 315 I HA 0.094 4.264 4.170 0.000 0.000 0.291 315 I C 0.448 176.561 176.117 -0.006 0.000 1.004 315 I CA -0.313 60.947 61.300 -0.067 0.000 1.311 315 I CB 0.784 38.724 38.000 -0.100 0.000 1.401 315 I HN 0.636 nan 8.210 nan 0.000 0.491 316 N N 6.261 124.958 118.700 -0.005 0.000 2.448 316 N HA 0.091 4.831 4.740 0.000 0.000 0.250 316 N C 0.779 176.315 175.510 0.044 0.000 1.136 316 N CA -0.499 52.567 53.050 0.027 0.000 0.953 316 N CB 0.571 39.072 38.487 0.023 0.000 1.251 316 N HN 0.417 nan 8.380 nan 0.000 0.502 317 M N 2.307 121.948 119.600 0.067 0.000 2.659 317 M HA 0.094 4.574 4.480 0.000 0.000 0.243 317 M C 1.484 177.828 176.300 0.073 0.000 1.111 317 M CA 0.388 55.739 55.300 0.086 0.000 1.070 317 M CB -0.968 31.690 32.600 0.098 0.000 1.525 317 M HN 0.819 nan 8.290 nan 0.000 0.517 318 G N 0.836 109.674 108.800 0.063 0.000 2.179 318 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 318 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 318 G C 0.268 175.204 174.900 0.061 0.000 0.977 318 G CA -0.181 44.953 45.100 0.057 0.000 0.641 318 G HN 0.429 nan 8.290 nan 0.000 0.533 319 L N 1.007 122.273 121.223 0.073 0.000 2.461 319 L HA 0.265 4.606 4.340 0.000 0.000 0.272 319 L C -1.304 175.617 176.870 0.084 0.000 1.197 319 L CA -1.368 53.520 54.840 0.080 0.000 0.836 319 L CB -0.016 42.102 42.059 0.098 0.000 1.105 319 L HN -0.032 nan 8.230 nan 0.000 0.477 320 P HA 0.091 nan 4.420 nan 0.000 0.269 320 P C -0.802 176.561 177.300 0.105 0.000 1.209 320 P CA -0.180 62.968 63.100 0.079 0.000 0.776 320 P CB 0.850 32.594 31.700 0.073 0.000 0.876 321 V N -0.935 119.032 119.914 0.089 0.000 3.046 321 V HA 0.750 4.870 4.120 0.000 0.000 0.316 321 V C 0.255 176.382 176.094 0.054 0.000 1.104 321 V CA -0.789 61.573 62.300 0.103 0.000 1.006 321 V CB 1.320 33.200 31.823 0.094 0.000 1.058 321 V HN 0.651 nan 8.190 nan 0.000 0.440 322 T N -1.361 113.213 114.554 0.034 0.000 2.732 322 T HA 0.222 4.572 4.350 0.000 0.000 0.287 322 T C 0.555 175.157 174.700 -0.164 0.000 0.993 322 T CA 0.240 62.287 62.100 -0.088 0.000 0.966 322 T CB 0.355 69.110 68.868 -0.188 0.000 1.047 322 T HN 0.720 nan 8.240 nan 0.000 0.527 323 D N -0.460 119.799 120.400 -0.236 0.000 2.350 323 D HA 0.017 4.657 4.640 0.000 0.000 0.216 323 D C 1.403 177.535 176.300 -0.279 0.000 0.968 323 D CA 0.465 54.331 54.000 -0.223 0.000 0.894 323 D CB -0.180 40.495 40.800 -0.208 0.000 0.909 323 D HN 0.579 nan 8.370 nan 0.000 0.520 324 I N -1.032 119.278 120.570 -0.435 0.000 3.883 324 I HA 0.114 4.284 4.170 0.000 0.000 0.326 324 I C 1.029 176.916 176.117 -0.383 0.000 1.283 324 I CA 0.446 61.446 61.300 -0.499 0.000 1.161 324 I CB 0.274 37.761 38.000 -0.856 0.000 1.012 324 I HN 0.091 nan 8.210 nan 0.000 0.421 325 G N 0.193 108.849 108.800 -0.239 0.000 2.144 325 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 325 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 325 G C -0.359 174.670 174.900 0.214 0.000 0.988 325 G CA -0.335 44.762 45.100 -0.006 0.000 0.659 325 G HN 0.227 nan 8.290 nan 0.000 0.522 326 W N 1.469 122.794 121.300 0.042 0.000 2.351 326 W HA 0.550 5.210 4.660 0.000 0.000 0.311 326 W C -1.818 174.761 176.519 0.100 0.000 1.168 326 W CA -3.286 54.102 57.345 0.072 0.000 1.200 326 W CB 0.438 29.954 29.460 0.093 0.000 1.221 326 W HN 0.032 nan 8.180 nan 0.000 0.519 327 P HA 0.110 nan 4.420 nan 0.000 0.275 327 P C -0.492 176.995 177.300 0.311 0.000 1.227 327 P CA -0.089 63.161 63.100 0.250 0.000 0.781 327 P CB 1.889 33.700 31.700 0.184 0.000 0.906 328 V N 1.002 121.098 119.914 0.303 0.000 2.407 328 V HA 0.496 4.616 4.120 0.000 0.000 0.278 328 V C -0.320 175.924 176.094 0.249 0.000 1.037 328 V CA -0.284 62.240 62.300 0.373 0.000 0.900 328 V CB 0.635 32.731 31.823 0.454 0.000 0.983 328 V HN 0.696 nan 8.190 nan 0.000 0.459 329 E N 3.737 124.094 120.200 0.261 0.000 2.646 329 E HA 0.240 4.590 4.350 0.000 0.000 0.336 329 E C 0.732 177.431 176.600 0.165 0.000 1.027 329 E CA 0.410 56.910 56.400 0.166 0.000 0.765 329 E CB 1.363 31.172 29.700 0.182 0.000 1.545 329 E HN 1.014 nan 8.360 nan 0.000 0.382 330 S N 3.807 119.441 115.700 -0.110 0.000 2.419 330 S HA -0.249 4.221 4.470 0.000 0.000 0.233 330 S C 1.857 176.350 174.600 -0.177 0.000 1.016 330 S CA 1.003 58.956 58.200 -0.411 0.000 0.974 330 S CB -0.331 62.285 63.200 -0.975 0.000 0.786 330 S HN 0.678 nan 8.310 nan 0.000 0.492 331 R N 1.494 121.952 120.500 -0.071 0.000 2.139 331 R HA -0.036 4.304 4.340 0.000 0.000 0.243 331 R C 2.297 178.586 176.300 -0.019 0.000 1.145 331 R CA 1.561 57.649 56.100 -0.021 0.000 0.976 331 R CB -1.648 28.669 30.300 0.028 0.000 0.866 331 R HN 0.440 nan 8.270 nan 0.000 0.449 332 G N 1.944 110.771 108.800 0.046 0.000 2.469 332 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 332 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 332 G C 1.357 175.941 174.900 -0.528 0.000 1.136 332 G CA 0.814 45.916 45.100 0.002 0.000 0.759 332 G HN 0.294 nan 8.290 nan 0.000 0.562 333 L N -0.622 120.120 121.223 -0.802 0.000 2.027 333 L HA 0.030 4.370 4.340 0.000 0.000 0.206 333 L C 2.486 179.120 176.870 -0.393 0.000 1.074 333 L CA 1.729 56.036 54.840 -0.889 0.000 0.745 333 L CB -0.869 40.807 42.059 -0.639 0.000 0.898 333 L HN 0.326 nan 8.230 nan 0.000 0.433 334 Y N 0.554 120.655 120.300 -0.333 0.000 2.128 334 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 334 Y C 2.428 178.200 175.900 -0.213 0.000 1.154 334 Y CA 2.161 60.152 58.100 -0.182 0.000 1.149 334 Y CB -0.158 38.236 38.460 -0.111 0.000 0.976 334 Y HN 0.306 nan 8.280 nan 0.000 0.505 335 E N -0.024 119.942 120.200 -0.390 0.000 2.038 335 E HA -0.182 4.169 4.350 0.000 0.000 0.195 335 E C 2.448 178.435 176.600 -1.022 0.000 1.000 335 E CA 2.035 57.999 56.400 -0.727 0.000 0.803 335 E CB -1.041 28.077 29.700 -0.971 0.000 0.750 335 E HN 0.531 nan 8.360 nan 0.000 0.448 336 V N 0.129 119.367 119.914 -1.126 0.000 2.343 336 V HA -0.221 3.899 4.120 0.000 0.000 0.247 336 V C 2.647 178.576 176.094 -0.274 0.000 1.051 336 V CA 1.385 63.281 62.300 -0.673 0.000 1.036 336 V CB -1.085 30.568 31.823 -0.283 0.000 0.654 336 V HN 0.078 nan 8.190 nan 0.000 0.451 337 L N -0.312 120.729 121.223 -0.304 0.000 2.042 337 L HA -0.204 4.136 4.340 0.000 0.000 0.210 337 L C 2.740 179.421 176.870 -0.315 0.000 1.076 337 L CA 2.346 57.036 54.840 -0.249 0.000 0.749 337 L CB -0.810 41.092 42.059 -0.263 0.000 0.893 337 L HN 0.366 nan 8.230 nan 0.000 0.432 338 H N -2.358 116.494 119.070 -0.364 0.000 2.428 338 H HA -0.194 4.362 4.556 0.000 0.000 0.296 338 H C 1.928 177.137 175.328 -0.197 0.000 1.062 338 H CA 1.696 57.548 56.048 -0.327 0.000 1.350 338 H CB 0.027 29.515 29.762 -0.457 0.000 1.403 338 H HN 0.276 nan 8.280 nan 0.000 0.533 339 Y N 0.833 121.013 120.300 -0.199 0.000 2.224 339 Y HA -0.163 4.388 4.550 0.000 0.000 0.289 339 Y C 1.719 177.553 175.900 -0.109 0.000 1.146 339 Y CA 1.197 59.231 58.100 -0.111 0.000 1.182 339 Y CB -0.296 38.111 38.460 -0.087 0.000 0.983 339 Y HN 0.109 nan 8.280 nan 0.000 0.524 340 L N 0.556 121.762 121.223 -0.028 0.000 2.549 340 L HA -0.174 4.166 4.340 0.000 0.000 0.229 340 L C 1.863 178.613 176.870 -0.199 0.000 1.158 340 L CA 0.444 55.249 54.840 -0.057 0.000 0.842 340 L CB -0.476 41.648 42.059 0.107 0.000 0.952 340 L HN 0.266 nan 8.230 nan 0.000 0.452 341 Q N 0.897 120.555 119.800 -0.237 0.000 2.500 341 Q HA -0.159 4.181 4.340 0.000 0.000 0.213 341 Q C 1.947 177.772 176.000 -0.293 0.000 0.974 341 Q CA 0.817 56.482 55.803 -0.230 0.000 0.918 341 Q CB -0.218 28.401 28.738 -0.199 0.000 0.980 341 Q HN 0.656 nan 8.270 nan 0.000 0.505 342 K N -1.051 119.066 120.400 -0.473 0.000 2.360 342 K HA -0.130 4.191 4.320 0.000 0.000 0.201 342 K C 0.587 176.833 176.600 -0.591 0.000 1.046 342 K CA 1.039 56.983 56.287 -0.572 0.000 0.945 342 K CB -0.149 31.864 32.500 -0.811 0.000 0.750 342 K HN 0.131 nan 8.250 nan 0.000 0.464 343 Y N 1.248 121.395 120.300 -0.255 0.000 2.468 343 Y HA 0.294 4.844 4.550 0.000 0.000 0.268 343 Y C 1.062 176.779 175.900 -0.305 0.000 1.177 343 Y CA 0.087 57.977 58.100 -0.350 0.000 1.265 343 Y CB 0.540 38.587 38.460 -0.688 0.000 1.103 343 Y HN 0.376 nan 8.280 nan 0.000 0.522 344 G N 0.782 109.510 108.800 -0.119 0.000 2.612 344 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 344 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 344 G C -0.776 174.077 174.900 -0.078 0.000 1.274 344 G CA -0.905 44.152 45.100 -0.072 0.000 0.849 344 G HN 0.159 nan 8.290 nan 0.000 0.595 345 N N 0.853 119.525 118.700 -0.046 0.000 3.245 345 N HA 0.266 5.006 4.740 0.000 0.000 0.296 345 N C 1.153 176.711 175.510 0.080 0.000 1.254 345 N CA -0.048 52.967 53.050 -0.058 0.000 1.190 345 N CB -0.859 37.546 38.487 -0.138 0.000 1.460 345 N HN 0.786 nan 8.380 nan 0.000 0.538 346 I N -2.132 118.464 120.570 0.042 0.000 3.004 346 I HA 0.309 4.479 4.170 0.000 0.000 0.287 346 I C -0.112 176.086 176.117 0.135 0.000 1.144 346 I CA -0.647 60.714 61.300 0.102 0.000 1.353 346 I CB 0.547 38.579 38.000 0.054 0.000 1.417 346 I HN -0.031 nan 8.210 nan 0.000 0.602 347 D N 4.223 124.713 120.400 0.151 0.000 2.348 347 D HA 0.511 5.151 4.640 0.000 0.000 0.253 347 D C -0.312 176.061 176.300 0.122 0.000 1.161 347 D CA 0.407 54.475 54.000 0.113 0.000 0.876 347 D CB 1.044 41.923 40.800 0.132 0.000 1.160 347 D HN 0.382 nan 8.370 nan 0.000 0.459 348 I N 2.411 122.987 120.570 0.010 0.000 2.545 348 I HA 0.282 4.452 4.170 0.000 0.000 0.292 348 I C -0.994 175.072 176.117 -0.085 0.000 1.040 348 I CA -0.960 60.376 61.300 0.060 0.000 1.068 348 I CB 1.451 39.483 38.000 0.052 0.000 1.251 348 I HN 0.180 nan 8.210 nan 0.000 0.424 349 Y N 5.353 125.693 120.300 0.068 0.000 2.364 349 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 349 Y C 0.064 175.958 175.900 -0.009 0.000 0.975 349 Y CA -0.978 57.118 58.100 -0.007 0.000 1.089 349 Y CB 1.774 40.199 38.460 -0.059 0.000 1.192 349 Y HN 0.262 nan 8.280 nan 0.000 0.454 350 I N 3.799 124.447 120.570 0.131 0.000 2.293 350 I HA 0.016 4.186 4.170 0.000 0.000 0.299 350 I C 1.323 177.424 176.117 -0.026 0.000 1.153 350 I CA 0.029 61.389 61.300 0.100 0.000 1.302 350 I CB -0.401 37.725 38.000 0.209 0.000 1.460 350 I HN 0.776 nan 8.210 nan 0.000 0.552 351 T N 1.809 116.346 114.554 -0.027 0.000 3.072 351 T HA 0.089 4.439 4.350 0.000 0.000 0.266 351 T C 0.612 175.289 174.700 -0.038 0.000 1.127 351 T CA 0.569 62.600 62.100 -0.114 0.000 1.107 351 T CB 0.200 69.000 68.868 -0.114 0.000 0.910 351 T HN 0.561 nan 8.240 nan 0.000 0.513 352 E N 0.616 120.801 120.200 -0.024 0.000 2.354 352 E HA 0.439 4.789 4.350 0.000 0.000 0.283 352 E C -1.478 175.023 176.600 -0.166 0.000 0.938 352 E CA -0.718 55.698 56.400 0.026 0.000 0.777 352 E CB 1.713 31.486 29.700 0.121 0.000 1.222 352 E HN 0.246 nan 8.360 nan 0.000 0.423 353 N N 2.014 120.623 118.700 -0.152 0.000 2.718 353 N HA 0.439 5.180 4.740 0.000 0.000 0.260 353 N C -1.417 174.187 175.510 0.155 0.000 1.089 353 N CA -0.168 52.788 53.050 -0.158 0.000 1.021 353 N CB 1.824 40.361 38.487 0.082 0.000 1.618 353 N HN 0.644 nan 8.380 nan 0.000 0.554 354 G N 0.983 109.947 108.800 0.274 0.000 2.488 354 G HA2 0.768 4.728 3.960 0.000 0.000 0.301 354 G HA3 0.768 4.728 3.960 0.000 0.000 0.301 354 G C -2.068 172.843 174.900 0.019 0.000 1.339 354 G CA -0.141 45.168 45.100 0.348 0.000 0.803 354 G HN 0.661 nan 8.290 nan 0.000 0.482 355 A N -1.427 121.273 122.820 -0.199 0.000 2.475 355 A HA 0.618 4.938 4.320 0.000 0.000 0.301 355 A C -0.479 176.613 177.584 -0.820 0.000 1.059 355 A CA -0.198 51.491 52.037 -0.580 0.000 0.710 355 A CB 1.371 19.863 19.000 -0.846 0.000 1.288 355 A HN 2.014 nan 8.150 nan 0.000 0.408 356 C N 4.320 122.878 119.300 -1.237 0.000 2.416 356 C HA 0.649 5.109 4.460 0.000 0.000 0.355 356 C C -0.645 173.986 174.990 -0.598 0.000 1.211 356 C CA -0.280 57.959 59.018 -1.299 0.000 1.699 356 C CB -2.047 24.901 27.740 -1.320 0.000 2.310 356 C HN 0.486 nan 8.230 nan 0.000 0.539 357 I N 7.694 128.025 120.570 -0.398 0.000 2.468 357 I HA 0.275 4.445 4.170 0.000 0.000 0.284 357 I C 0.217 176.249 176.117 -0.142 0.000 1.038 357 I CA -0.083 61.087 61.300 -0.216 0.000 1.083 357 I CB 1.331 39.241 38.000 -0.149 0.000 1.223 357 I HN 0.627 nan 8.210 nan 0.000 0.443 358 N N 3.301 121.935 118.700 -0.111 0.000 2.421 358 N HA -0.002 4.738 4.740 0.000 0.000 0.201 358 N C -0.181 175.329 175.510 0.000 0.000 1.198 358 N CA 0.063 53.087 53.050 -0.044 0.000 0.838 358 N CB 0.055 38.514 38.487 -0.047 0.000 1.011 358 N HN 0.473 nan 8.380 nan 0.000 0.463 359 D N 1.421 121.814 120.400 -0.011 0.000 2.506 359 D HA 0.007 4.647 4.640 0.000 0.000 0.234 359 D C 0.832 177.135 176.300 0.006 0.000 1.143 359 D CA 0.813 54.808 54.000 -0.008 0.000 0.871 359 D CB 1.165 41.954 40.800 -0.019 0.000 1.190 359 D HN 0.088 nan 8.370 nan 0.000 0.459 360 E N 0.151 120.330 120.200 -0.036 0.000 2.303 360 E HA 0.354 4.704 4.350 0.000 0.000 0.254 360 E C -0.377 176.077 176.600 -0.243 0.000 0.979 360 E CA -0.979 55.347 56.400 -0.125 0.000 0.843 360 E CB 1.240 30.916 29.700 -0.041 0.000 1.245 360 E HN 0.048 nan 8.360 nan 0.000 0.413 361 V N 1.459 121.126 119.914 -0.413 0.000 2.479 361 V HA 0.131 4.251 4.120 0.000 0.000 0.281 361 V C -0.023 175.981 176.094 -0.150 0.000 1.031 361 V CA -0.065 62.054 62.300 -0.302 0.000 1.038 361 V CB 0.563 32.185 31.823 -0.335 0.000 0.981 361 V HN 0.253 nan 8.190 nan 0.000 0.478 362 V N 4.757 124.610 119.914 -0.103 0.000 2.569 362 V HA 0.461 4.581 4.120 0.000 0.000 0.301 362 V C 0.406 176.470 176.094 -0.051 0.000 1.044 362 V CA -0.662 61.600 62.300 -0.063 0.000 0.874 362 V CB 1.421 33.216 31.823 -0.047 0.000 1.002 362 V HN 0.982 nan 8.190 nan 0.000 0.424 363 N N 3.737 122.412 118.700 -0.042 0.000 2.747 363 N HA -0.183 4.558 4.740 0.000 0.000 0.249 363 N C 1.004 176.491 175.510 -0.039 0.000 1.107 363 N CA 1.802 54.831 53.050 -0.035 0.000 0.707 363 N CB -1.074 37.395 38.487 -0.028 0.000 1.054 363 N HN 1.963 nan 8.380 nan 0.000 0.555 364 G N -1.097 107.674 108.800 -0.048 0.000 2.168 364 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 364 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 364 G C -0.032 174.841 174.900 -0.046 0.000 0.977 364 G CA 1.322 46.393 45.100 -0.048 0.000 0.659 364 G HN 1.065 nan 8.290 nan 0.000 0.533 365 K N -1.595 118.775 120.400 -0.049 0.000 2.466 365 K HA 0.797 5.117 4.320 0.000 0.000 0.260 365 K C -1.075 175.494 176.600 -0.052 0.000 1.011 365 K CA -1.090 55.181 56.287 -0.027 0.000 0.871 365 K CB 2.326 34.825 32.500 -0.001 0.000 1.404 365 K HN 0.288 nan 8.250 nan 0.000 0.450 366 V N 1.989 121.889 119.914 -0.023 0.000 2.304 366 V HA 0.155 4.275 4.120 0.000 0.000 0.278 366 V C -0.575 175.525 176.094 0.010 0.000 1.018 366 V CA -0.538 61.738 62.300 -0.041 0.000 0.814 366 V CB 0.821 32.613 31.823 -0.052 0.000 1.021 366 V HN 0.779 nan 8.190 nan 0.000 0.440 367 Q N 3.667 123.465 119.800 -0.003 0.000 3.254 367 Q HA 0.096 4.437 4.340 0.000 0.000 0.315 367 Q C 0.477 176.479 176.000 0.002 0.000 1.405 367 Q CA -0.193 55.616 55.803 0.009 0.000 0.966 367 Q CB -0.250 28.488 28.738 -0.001 0.000 1.706 367 Q HN 0.846 nan 8.270 nan 0.000 0.525 368 D N -0.503 119.904 120.400 0.011 0.000 2.801 368 D HA -0.046 4.594 4.640 0.000 0.000 0.232 368 D C -0.298 175.988 176.300 -0.023 0.000 1.128 368 D CA -0.129 53.868 54.000 -0.005 0.000 1.003 368 D CB 0.389 41.190 40.800 0.002 0.000 1.110 368 D HN 0.221 nan 8.370 nan 0.000 0.477 369 D N 1.030 121.413 120.400 -0.029 0.000 2.178 369 D HA -0.157 4.483 4.640 0.000 0.000 0.201 369 D C 1.700 177.960 176.300 -0.066 0.000 0.980 369 D CA 0.797 54.763 54.000 -0.055 0.000 0.842 369 D CB 0.118 40.896 40.800 -0.037 0.000 0.948 369 D HN 0.409 nan 8.370 nan 0.000 0.472 370 R N 0.279 120.757 120.500 -0.037 0.000 2.148 370 R HA -0.008 4.332 4.340 0.000 0.000 0.227 370 R C 2.314 178.616 176.300 0.003 0.000 1.103 370 R CA 0.648 56.740 56.100 -0.013 0.000 0.983 370 R CB -0.036 30.259 30.300 -0.009 0.000 0.874 370 R HN 0.072 nan 8.270 nan 0.000 0.451 371 R N 0.876 121.358 120.500 -0.030 0.000 2.093 371 R HA 0.018 4.358 4.340 0.000 0.000 0.224 371 R C 1.914 178.184 176.300 -0.050 0.000 1.101 371 R CA 1.019 57.113 56.100 -0.011 0.000 0.979 371 R CB -0.078 30.207 30.300 -0.024 0.000 0.877 371 R HN 0.133 nan 8.270 nan 0.000 0.441 372 I N 0.336 120.783 120.570 -0.206 0.000 2.226 372 I HA -0.272 3.898 4.170 0.000 0.000 0.245 372 I C 2.460 178.263 176.117 -0.522 0.000 1.100 372 I CA 1.417 62.348 61.300 -0.615 0.000 1.374 372 I CB -0.355 37.230 38.000 -0.691 0.000 1.057 372 I HN 0.291 nan 8.210 nan 0.000 0.413 373 S N 0.201 115.765 115.700 -0.226 0.000 2.348 373 S HA -0.277 4.193 4.470 0.000 0.000 0.221 373 S C 2.187 176.803 174.600 0.026 0.000 1.033 373 S CA 1.477 59.617 58.200 -0.099 0.000 1.010 373 S CB -0.487 62.698 63.200 -0.024 0.000 0.891 373 S HN 0.481 nan 8.310 nan 0.000 0.442 374 Y N 1.757 122.062 120.300 0.008 0.000 2.097 374 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 374 Y C 2.295 178.357 175.900 0.270 0.000 1.152 374 Y CA 2.337 60.537 58.100 0.167 0.000 1.136 374 Y CB -0.492 38.049 38.460 0.135 0.000 0.975 374 Y HN 0.287 nan 8.280 nan 0.000 0.498 375 M N -0.114 119.710 119.600 0.374 0.000 2.108 375 M HA -0.298 4.182 4.480 0.000 0.000 0.261 375 M C 2.427 178.897 176.300 0.284 0.000 1.066 375 M CA 2.156 57.682 55.300 0.377 0.000 1.107 375 M CB -0.595 32.231 32.600 0.377 0.000 1.356 375 M HN 0.420 nan 8.290 nan 0.000 0.406 376 Q N 0.701 120.566 119.800 0.109 0.000 2.061 376 Q HA -0.256 4.085 4.340 0.000 0.000 0.204 376 Q C 1.947 177.975 176.000 0.047 0.000 0.984 376 Q CA 1.843 57.737 55.803 0.151 0.000 0.846 376 Q CB -0.027 28.704 28.738 -0.011 0.000 0.902 376 Q HN 0.585 nan 8.270 nan 0.000 0.421 377 Q N -1.156 118.636 119.800 -0.014 0.000 2.119 377 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 377 Q C 1.797 177.662 176.000 -0.224 0.000 0.972 377 Q CA 1.583 57.302 55.803 -0.141 0.000 0.847 377 Q CB -0.026 28.596 28.738 -0.193 0.000 0.903 377 Q HN 0.575 nan 8.270 nan 0.000 0.433 378 H N -0.092 118.927 119.070 -0.085 0.000 2.428 378 H HA 0.008 4.564 4.556 0.000 0.000 0.296 378 H C 1.811 177.159 175.328 0.033 0.000 1.062 378 H CA 0.890 56.930 56.048 -0.013 0.000 1.350 378 H CB 0.101 29.895 29.762 0.053 0.000 1.403 378 H HN 0.103 nan 8.280 nan 0.000 0.533 379 L N -0.399 120.896 121.223 0.118 0.000 2.201 379 L HA -0.121 4.219 4.340 0.000 0.000 0.212 379 L C 2.047 178.978 176.870 0.101 0.000 1.105 379 L CA 0.413 55.322 54.840 0.115 0.000 0.775 379 L CB -0.202 41.946 42.059 0.149 0.000 0.913 379 L HN 0.185 nan 8.230 nan 0.000 0.440 380 V N -0.518 119.309 119.914 -0.144 0.000 2.343 380 V HA -0.264 3.856 4.120 0.000 0.000 0.247 380 V C 2.565 178.560 176.094 -0.165 0.000 1.051 380 V CA 1.483 63.516 62.300 -0.445 0.000 1.036 380 V CB -0.443 31.031 31.823 -0.582 0.000 0.654 380 V HN 0.482 nan 8.190 nan 0.000 0.451 381 Q N -0.369 119.375 119.800 -0.093 0.000 2.124 381 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 381 Q C 2.379 178.432 176.000 0.089 0.000 0.977 381 Q CA 1.519 57.314 55.803 -0.012 0.000 0.850 381 Q CB -0.783 27.930 28.738 -0.041 0.000 0.901 381 Q HN 0.567 nan 8.270 nan 0.000 0.429 382 V N 1.170 121.156 119.914 0.121 0.000 2.255 382 V HA -0.274 3.846 4.120 0.000 0.000 0.247 382 V C 2.479 178.620 176.094 0.077 0.000 1.051 382 V CA 2.089 64.490 62.300 0.169 0.000 1.018 382 V CB -0.879 31.116 31.823 0.287 0.000 0.641 382 V HN 0.490 nan 8.190 nan 0.000 0.445 383 H N 0.726 119.735 119.070 -0.103 0.000 2.352 383 H HA -0.202 4.354 4.556 0.000 0.000 0.299 383 H C 2.549 177.828 175.328 -0.082 0.000 1.097 383 H CA 2.371 58.202 56.048 -0.362 0.000 1.311 383 H CB -0.025 29.461 29.762 -0.461 0.000 1.377 383 H HN 0.292 nan 8.280 nan 0.000 0.504 384 R N 0.056 120.635 120.500 0.132 0.000 2.083 384 R HA -0.127 4.213 4.340 0.000 0.000 0.237 384 R C 2.601 179.028 176.300 0.211 0.000 1.137 384 R CA 2.411 58.631 56.100 0.199 0.000 0.951 384 R CB -0.282 30.081 30.300 0.104 0.000 0.851 384 R HN 0.551 nan 8.270 nan 0.000 0.434 385 T N -1.342 113.316 114.554 0.173 0.000 2.821 385 T HA -0.063 4.287 4.350 0.000 0.000 0.267 385 T C 1.997 176.663 174.700 -0.056 0.000 1.046 385 T CA 1.221 63.360 62.100 0.065 0.000 1.139 385 T CB -0.325 68.515 68.868 -0.045 0.000 0.871 385 T HN 0.207 nan 8.240 nan 0.000 0.454 386 I N 1.298 121.816 120.570 -0.088 0.000 2.226 386 I HA -0.161 4.009 4.170 0.000 0.000 0.245 386 I C 2.747 178.788 176.117 -0.126 0.000 1.100 386 I CA 1.809 63.033 61.300 -0.127 0.000 1.374 386 I CB -0.510 37.365 38.000 -0.208 0.000 1.057 386 I HN 0.324 nan 8.210 nan 0.000 0.413 387 H N 0.804 119.717 119.070 -0.263 0.000 2.489 387 H HA -0.155 4.401 4.556 0.000 0.000 0.293 387 H C 1.409 176.699 175.328 -0.064 0.000 1.066 387 H CA 1.433 57.367 56.048 -0.189 0.000 1.305 387 H CB -0.207 29.438 29.762 -0.195 0.000 1.386 387 H HN 0.206 nan 8.280 nan 0.000 0.551 388 D N -0.870 119.434 120.400 -0.159 0.000 2.340 388 D HA 0.121 4.762 4.640 0.000 0.000 0.220 388 D C 1.380 177.590 176.300 -0.150 0.000 1.039 388 D CA 0.895 54.814 54.000 -0.135 0.000 0.866 388 D CB 0.039 40.897 40.800 0.096 0.000 0.913 388 D HN 0.654 nan 8.370 nan 0.000 0.523 389 G N 0.460 109.160 108.800 -0.168 0.000 2.175 389 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 389 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 389 G C 0.345 175.060 174.900 -0.308 0.000 0.982 389 G CA -0.100 44.886 45.100 -0.190 0.000 0.641 389 G HN 0.317 nan 8.290 nan 0.000 0.527 390 L N 1.139 122.188 121.223 -0.291 0.000 2.397 390 L HA 0.345 4.685 4.340 0.000 0.000 0.271 390 L C 0.715 177.438 176.870 -0.245 0.000 1.148 390 L CA -0.890 53.741 54.840 -0.348 0.000 0.825 390 L CB 0.472 42.327 42.059 -0.339 0.000 1.117 390 L HN 0.074 nan 8.230 nan 0.000 0.456 391 H N 2.717 121.736 119.070 -0.085 0.000 2.966 391 H HA 0.143 4.699 4.556 0.000 0.000 0.217 391 H C -0.413 174.863 175.328 -0.087 0.000 1.906 391 H CA -0.169 55.839 56.048 -0.066 0.000 1.351 391 H CB -0.409 29.323 29.762 -0.049 0.000 1.722 391 H HN 0.153 nan 8.280 nan 0.000 0.562 392 V N 3.122 123.059 119.914 0.038 0.000 2.389 392 V HA 0.032 4.152 4.120 0.000 0.000 0.264 392 V C 1.277 177.383 176.094 0.019 0.000 1.049 392 V CA -0.432 61.878 62.300 0.016 0.000 0.932 392 V CB 1.244 33.120 31.823 0.088 0.000 1.011 392 V HN 0.389 nan 8.190 nan 0.000 0.475 393 K N 3.286 123.493 120.400 -0.321 0.000 2.361 393 K HA 0.305 4.625 4.320 0.000 0.000 0.196 393 K C 0.779 176.906 176.600 -0.789 0.000 1.039 393 K CA 0.607 56.573 56.287 -0.536 0.000 1.001 393 K CB 0.847 32.746 32.500 -1.002 0.000 0.795 393 K HN 0.805 nan 8.250 nan 0.000 0.495 394 G N -0.200 108.128 108.800 -0.786 0.000 2.506 394 G HA2 0.389 4.349 3.960 0.000 0.000 0.292 394 G HA3 0.389 4.349 3.960 0.000 0.000 0.292 394 G C -2.256 172.434 174.900 -0.351 0.000 1.425 394 G CA -0.671 43.778 45.100 -1.086 0.000 0.788 394 G HN 0.015 nan 8.290 nan 0.000 0.490 395 Y N -0.162 119.907 120.300 -0.385 0.000 2.433 395 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 395 Y C -1.024 174.970 175.900 0.157 0.000 1.026 395 Y CA -1.037 57.095 58.100 0.053 0.000 1.037 395 Y CB 2.150 40.776 38.460 0.277 0.000 1.245 395 Y HN 0.534 nan 8.280 nan 0.000 0.443 396 M N 5.966 125.401 119.600 -0.275 0.000 2.085 396 M HA 0.605 5.085 4.480 0.000 0.000 0.309 396 M C -0.478 175.632 176.300 -0.316 0.000 0.947 396 M CA -0.675 54.537 55.300 -0.147 0.000 0.918 396 M CB 1.853 34.372 32.600 -0.135 0.000 1.504 396 M HN 0.805 nan 8.290 nan 0.000 0.420 397 A N 3.814 126.557 122.820 -0.128 0.000 2.522 397 A HA 0.012 4.332 4.320 0.000 0.000 0.256 397 A C -0.511 177.077 177.584 0.007 0.000 1.086 397 A CA -0.201 51.774 52.037 -0.102 0.000 0.763 397 A CB 0.108 19.022 19.000 -0.143 0.000 1.024 397 A HN 0.968 nan 8.150 nan 0.000 0.502 398 W N 3.764 125.067 121.300 0.005 0.000 2.605 398 W HA 0.328 4.988 4.660 0.000 0.000 0.327 398 W C -0.415 176.197 176.519 0.154 0.000 1.332 398 W CA 0.770 58.176 57.345 0.101 0.000 1.403 398 W CB -0.015 29.578 29.460 0.221 0.000 1.452 398 W HN 0.886 nan 8.180 nan 0.000 0.503 399 S N 4.204 119.330 115.700 -0.957 0.000 2.862 399 S HA -0.264 4.206 4.470 0.000 0.000 0.843 399 S C 0.344 174.763 174.600 -0.302 0.000 0.808 399 S CA 0.031 57.730 58.200 -0.835 0.000 1.515 399 S CB -0.947 61.588 63.200 -1.108 0.000 1.082 399 S HN 0.720 nan 8.310 nan 0.000 0.447 400 L N 5.150 126.253 121.223 -0.200 0.000 2.056 400 L HA 0.304 4.644 4.340 0.000 0.000 0.207 400 L C 0.453 177.293 176.870 -0.049 0.000 1.078 400 L CA 2.056 56.875 54.840 -0.036 0.000 0.749 400 L CB -0.018 42.059 42.059 0.031 0.000 0.901 400 L HN 0.665 nan 8.230 nan 0.000 0.433 401 L N -0.751 120.412 121.223 -0.099 0.000 2.354 401 L HA 0.405 4.745 4.340 0.000 0.000 0.264 401 L C -0.686 176.159 176.870 -0.043 0.000 1.008 401 L CA -1.172 53.628 54.840 -0.066 0.000 0.819 401 L CB 1.333 43.368 42.059 -0.040 0.000 1.339 401 L HN -0.223 nan 8.230 nan 0.000 0.420 402 D N 1.759 122.152 120.400 -0.012 0.000 2.443 402 D HA 0.235 4.875 4.640 0.000 0.000 0.239 402 D C -0.515 175.965 176.300 0.301 0.000 1.136 402 D CA 0.491 54.559 54.000 0.114 0.000 0.879 402 D CB 0.782 41.596 40.800 0.023 0.000 1.195 402 D HN 0.664 nan 8.370 nan 0.000 0.443 403 N N -0.421 118.483 118.700 0.340 0.000 3.316 403 N HA 0.286 5.026 4.740 0.000 0.000 0.300 403 N C -1.276 174.265 175.510 0.052 0.000 1.567 403 N CA -0.920 52.316 53.050 0.309 0.000 0.821 403 N CB 0.236 38.776 38.487 0.088 0.000 1.748 403 N HN 0.201 nan 8.380 nan 0.000 0.603 404 F N 0.794 120.525 119.950 -0.365 0.000 2.487 404 F HA 0.302 4.829 4.527 0.000 0.000 0.364 404 F C 0.493 175.865 175.800 -0.713 0.000 1.126 404 F CA -0.330 57.109 58.000 -0.935 0.000 1.135 404 F CB 0.433 38.892 39.000 -0.900 0.000 1.127 404 F HN 0.572 nan 8.300 nan 0.000 0.559 405 E N 7.592 127.215 120.200 -0.962 0.000 2.392 405 E HA 0.128 4.478 4.350 0.000 0.000 0.307 405 E C -1.123 175.093 176.600 -0.640 0.000 1.505 405 E CA -0.340 55.657 56.400 -0.672 0.000 1.716 405 E CB -0.740 28.834 29.700 -0.210 0.000 1.450 405 E HN 0.532 nan 8.360 nan 0.000 0.484 406 W N 1.915 122.658 121.300 -0.927 0.000 3.012 406 W HA -0.296 4.364 4.660 0.000 0.000 0.327 406 W C 1.445 177.925 176.519 -0.065 0.000 0.672 406 W CA 0.457 57.424 57.345 -0.629 0.000 0.474 406 W CB -1.245 27.921 29.460 -0.489 0.000 2.676 406 W HN 0.511 nan 8.180 nan 0.000 0.432 407 A N 0.687 123.756 122.820 0.416 0.000 3.870 407 A HA -0.400 3.920 4.320 0.000 0.000 0.246 407 A C 1.767 179.513 177.584 0.270 0.000 0.669 407 A CA 1.738 54.058 52.037 0.472 0.000 1.221 407 A CB -1.194 18.187 19.000 0.634 0.000 1.199 407 A HN 0.657 nan 8.150 nan 0.000 0.685 408 E N -0.094 120.176 120.200 0.116 0.000 2.385 408 E HA 0.352 4.702 4.350 0.000 0.000 0.194 408 E C 1.572 178.172 176.600 -0.001 0.000 1.013 408 E CA 1.553 57.977 56.400 0.040 0.000 0.866 408 E CB -0.152 29.543 29.700 -0.009 0.000 0.832 408 E HN 1.900 nan 8.360 nan 0.000 0.500 409 G N 1.014 109.670 108.800 -0.239 0.000 2.525 409 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 409 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 409 G C 0.239 174.851 174.900 -0.479 0.000 1.238 409 G CA 0.202 45.115 45.100 -0.311 0.000 0.926 409 G HN 0.261 nan 8.290 nan 0.000 0.574 410 Y N 1.179 121.459 120.300 -0.032 0.000 2.490 410 Y HA 0.179 4.729 4.550 0.000 0.000 0.281 410 Y C 2.452 178.368 175.900 0.027 0.000 1.174 410 Y CA 0.694 58.709 58.100 -0.142 0.000 1.295 410 Y CB -0.082 38.092 38.460 -0.475 0.000 1.062 410 Y HN 0.447 nan 8.280 nan 0.000 0.522 411 N N 0.202 118.985 118.700 0.138 0.000 2.289 411 N HA -0.081 4.659 4.740 0.000 0.000 0.184 411 N C 0.095 175.607 175.510 0.003 0.000 1.016 411 N CA 1.009 54.103 53.050 0.074 0.000 0.872 411 N CB 0.057 38.490 38.487 -0.091 0.000 0.973 411 N HN -0.011 nan 8.380 nan 0.000 0.433 412 M N 1.463 121.061 119.600 -0.003 0.000 2.044 412 M HA 0.272 4.752 4.480 0.000 0.000 0.333 412 M C -0.709 175.644 176.300 0.087 0.000 1.004 412 M CA -0.170 55.118 55.300 -0.018 0.000 0.954 412 M CB 1.193 33.780 32.600 -0.021 0.000 1.468 412 M HN -0.076 nan 8.290 nan 0.000 0.414 413 R N 2.065 122.576 120.500 0.018 0.000 2.234 413 R HA 0.336 4.677 4.340 0.000 0.000 0.324 413 R C -0.151 176.129 176.300 -0.035 0.000 1.054 413 R CA 0.002 56.148 56.100 0.075 0.000 0.912 413 R CB 0.756 31.096 30.300 0.066 0.000 1.030 413 R HN 0.505 nan 8.270 nan 0.000 0.455 414 F N 0.287 120.255 119.950 0.031 0.000 2.682 414 F HA 0.240 4.767 4.527 0.000 0.000 0.308 414 F C 1.537 177.317 175.800 -0.033 0.000 1.093 414 F CA -0.325 57.701 58.000 0.043 0.000 1.244 414 F CB 0.858 39.996 39.000 0.230 0.000 1.052 414 F HN 0.628 nan 8.300 nan 0.000 0.573 415 G N 0.031 108.893 108.800 0.103 0.000 2.539 415 G HA2 0.272 4.232 3.960 0.000 0.000 0.258 415 G HA3 0.272 4.232 3.960 0.000 0.000 0.258 415 G C 0.698 175.615 174.900 0.028 0.000 1.202 415 G CA -0.416 44.693 45.100 0.015 0.000 0.851 415 G HN 0.121 nan 8.290 nan 0.000 0.556 416 M N 0.161 119.779 119.600 0.030 0.000 2.509 416 M HA 0.289 4.769 4.480 0.000 0.000 0.250 416 M C 0.093 176.442 176.300 0.082 0.000 1.132 416 M CA 0.775 56.125 55.300 0.083 0.000 1.080 416 M CB 0.235 32.904 32.600 0.114 0.000 1.408 416 M HN 0.245 nan 8.290 nan 0.000 0.484 417 I N 0.072 120.657 120.570 0.025 0.000 2.418 417 I HA 0.201 4.371 4.170 0.000 0.000 0.287 417 I C -0.063 176.036 176.117 -0.030 0.000 1.008 417 I CA -0.779 60.495 61.300 -0.042 0.000 1.104 417 I CB 1.460 39.410 38.000 -0.082 0.000 1.264 417 I HN 0.060 nan 8.210 nan 0.000 0.438 418 H N 6.675 125.677 119.070 -0.113 0.000 2.683 418 H HA 0.369 4.925 4.556 0.000 0.000 0.339 418 H C -1.424 173.784 175.328 -0.201 0.000 1.081 418 H CA 0.001 55.972 56.048 -0.129 0.000 1.432 418 H CB 1.445 31.144 29.762 -0.104 0.000 1.462 418 H HN 0.275 nan 8.280 nan 0.000 0.557 419 V N 6.105 125.525 119.914 -0.823 0.000 2.407 419 V HA 0.017 4.137 4.120 0.000 0.000 0.291 419 V C 0.011 175.401 176.094 -1.174 0.000 1.018 419 V CA -0.898 60.917 62.300 -0.808 0.000 0.842 419 V CB 1.554 32.910 31.823 -0.778 0.000 0.996 419 V HN 0.765 nan 8.190 nan 0.000 0.426 420 D N 4.153 124.180 120.400 -0.621 0.000 2.393 420 D HA 0.201 4.841 4.640 0.000 0.000 0.232 420 D C 0.710 176.777 176.300 -0.390 0.000 1.192 420 D CA -0.265 53.509 54.000 -0.377 0.000 0.882 420 D CB 0.792 41.560 40.800 -0.053 0.000 1.038 420 D HN 0.388 nan 8.370 nan 0.000 0.499 421 F N 2.412 122.272 119.950 -0.149 0.000 2.664 421 F HA -0.036 4.491 4.527 0.000 0.000 0.297 421 F C 2.203 177.920 175.800 -0.138 0.000 1.164 421 F CA 0.525 58.409 58.000 -0.192 0.000 1.472 421 F CB -0.115 38.686 39.000 -0.332 0.000 1.108 421 F HN 0.306 nan 8.300 nan 0.000 0.596 422 R N -0.887 119.627 120.500 0.024 0.000 2.189 422 R HA 0.052 4.392 4.340 0.000 0.000 0.203 422 R C 1.708 178.004 176.300 -0.006 0.000 1.012 422 R CA 1.565 57.674 56.100 0.015 0.000 1.015 422 R CB -0.339 29.973 30.300 0.020 0.000 0.938 422 R HN 0.360 nan 8.270 nan 0.000 0.472 423 T N -3.520 111.018 114.554 -0.027 0.000 2.975 423 T HA 0.087 4.437 4.350 0.000 0.000 0.261 423 T C 0.662 175.336 174.700 -0.044 0.000 0.984 423 T CA -0.359 61.723 62.100 -0.030 0.000 0.911 423 T CB 0.658 69.508 68.868 -0.029 0.000 1.127 423 T HN -0.093 nan 8.240 nan 0.000 0.514 424 Q N -0.058 119.698 119.800 -0.073 0.000 2.374 424 Q HA -0.124 4.216 4.340 0.000 0.000 0.218 424 Q C 0.023 175.962 176.000 -0.102 0.000 0.691 424 Q CA 0.506 56.257 55.803 -0.086 0.000 1.340 424 Q CB -2.577 26.145 28.738 -0.028 0.000 1.498 424 Q HN 0.590 nan 8.270 nan 0.000 0.739 425 V N 1.993 121.850 119.914 -0.095 0.000 2.529 425 V HA 0.042 4.162 4.120 0.000 0.000 0.292 425 V C 0.938 176.976 176.094 -0.093 0.000 1.028 425 V CA 0.472 62.727 62.300 -0.075 0.000 1.074 425 V CB 0.684 32.480 31.823 -0.045 0.000 0.958 425 V HN 0.106 nan 8.190 nan 0.000 0.481 426 R N 3.004 123.452 120.500 -0.086 0.000 2.297 426 R HA 0.581 4.922 4.340 0.000 0.000 0.308 426 R C -0.221 176.036 176.300 -0.070 0.000 1.029 426 R CA -0.077 55.966 56.100 -0.096 0.000 0.929 426 R CB 1.288 31.522 30.300 -0.110 0.000 1.046 426 R HN 0.754 nan 8.270 nan 0.000 0.461 427 T N 5.581 120.110 114.554 -0.042 0.000 3.008 427 T HA 0.312 4.663 4.350 0.000 0.000 0.328 427 T C -2.597 172.043 174.700 -0.099 0.000 1.020 427 T CA -1.551 60.520 62.100 -0.049 0.000 1.043 427 T CB 1.599 70.458 68.868 -0.014 0.000 1.010 427 T HN 0.269 nan 8.240 nan 0.000 0.466 428 P HA 0.109 nan 4.420 nan 0.000 0.261 428 P C 0.074 177.270 177.300 -0.173 0.000 1.183 428 P CA -0.036 62.763 63.100 -0.502 0.000 0.761 428 P CB 0.533 31.489 31.700 -1.240 0.000 0.785 429 K N 2.533 122.898 120.400 -0.058 0.000 2.118 429 K HA 0.110 4.430 4.320 0.000 0.000 0.240 429 K C 1.432 178.153 176.600 0.202 0.000 1.035 429 K CA -0.480 55.854 56.287 0.078 0.000 0.899 429 K CB 0.380 32.927 32.500 0.078 0.000 1.085 429 K HN 0.372 nan 8.250 nan 0.000 0.498 430 E N 0.546 120.884 120.200 0.229 0.000 2.204 430 E HA -0.142 4.208 4.350 0.000 0.000 0.195 430 E C 1.874 178.675 176.600 0.335 0.000 0.990 430 E CA 1.378 57.974 56.400 0.326 0.000 0.821 430 E CB -0.207 29.608 29.700 0.190 0.000 0.750 430 E HN 0.642 nan 8.360 nan 0.000 0.477 431 S N 0.038 115.884 115.700 0.244 0.000 2.402 431 S HA -0.176 4.294 4.470 0.000 0.000 0.229 431 S C 2.098 176.921 174.600 0.372 0.000 1.021 431 S CA 0.736 59.111 58.200 0.292 0.000 0.974 431 S CB -0.604 62.696 63.200 0.166 0.000 0.800 431 S HN 0.358 nan 8.310 nan 0.000 0.484 432 Y N 1.910 122.255 120.300 0.076 0.000 2.114 432 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 432 Y C 1.987 177.838 175.900 -0.081 0.000 1.143 432 Y CA 1.500 59.559 58.100 -0.069 0.000 1.135 432 Y CB -0.747 37.507 38.460 -0.345 0.000 0.980 432 Y HN 0.216 nan 8.280 nan 0.000 0.499 433 Y N -1.729 118.793 120.300 0.370 0.000 2.293 433 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 433 Y C 2.272 178.227 175.900 0.091 0.000 1.137 433 Y CA 1.379 59.597 58.100 0.196 0.000 1.202 433 Y CB -1.197 37.392 38.460 0.216 0.000 0.990 433 Y HN 0.428 nan 8.280 nan 0.000 0.537 434 W N -0.597 120.794 121.300 0.152 0.000 2.379 434 W HA -0.267 4.393 4.660 0.000 0.000 0.307 434 W C 2.250 178.773 176.519 0.008 0.000 1.200 434 W CA 1.520 58.906 57.345 0.068 0.000 1.297 434 W CB -1.017 28.496 29.460 0.088 0.000 1.140 434 W HN 0.125 nan 8.180 nan 0.000 0.507 435 Y N 1.799 121.979 120.300 -0.200 0.000 2.181 435 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 435 Y C 2.853 178.384 175.900 -0.615 0.000 1.146 435 Y CA 2.569 60.353 58.100 -0.528 0.000 1.164 435 Y CB -1.059 37.303 38.460 -0.162 0.000 0.982 435 Y HN 0.016 nan 8.280 nan 0.000 0.515 436 R N 0.230 120.453 120.500 -0.462 0.000 2.103 436 R HA -0.224 4.116 4.340 0.000 0.000 0.242 436 R C 1.809 177.796 176.300 -0.521 0.000 1.142 436 R CA 1.954 57.744 56.100 -0.516 0.000 0.960 436 R CB -0.328 29.747 30.300 -0.375 0.000 0.858 436 R HN 0.387 nan 8.270 nan 0.000 0.439 437 N N 0.052 118.462 118.700 -0.483 0.000 2.142 437 N HA -0.117 4.623 4.740 0.000 0.000 0.186 437 N C 1.870 176.945 175.510 -0.725 0.000 1.023 437 N CA 1.308 54.050 53.050 -0.512 0.000 0.852 437 N CB -0.295 37.948 38.487 -0.407 0.000 0.998 437 N HN 0.069 nan 8.380 nan 0.000 0.424 438 V N 1.555 120.908 119.914 -0.935 0.000 2.261 438 V HA -0.175 3.946 4.120 0.000 0.000 0.246 438 V C 2.574 177.957 176.094 -1.185 0.000 1.047 438 V CA 1.717 63.386 62.300 -1.052 0.000 1.015 438 V CB -0.794 30.288 31.823 -1.235 0.000 0.642 438 V HN 0.257 nan 8.190 nan 0.000 0.446 439 V N -1.861 117.201 119.914 -1.420 0.000 2.515 439 V HA -0.137 3.983 4.120 0.000 0.000 0.250 439 V C 2.140 177.787 176.094 -0.746 0.000 1.058 439 V CA 2.289 63.675 62.300 -1.523 0.000 1.064 439 V CB -0.546 30.453 31.823 -1.373 0.000 0.675 439 V HN 0.484 nan 8.190 nan 0.000 0.461 440 S N 1.250 116.600 115.700 -0.584 0.000 2.395 440 S HA -0.024 4.446 4.470 0.000 0.000 0.225 440 S C 1.840 176.267 174.600 -0.288 0.000 1.027 440 S CA 1.327 59.321 58.200 -0.343 0.000 0.965 440 S CB -0.482 62.541 63.200 -0.296 0.000 0.812 440 S HN 0.665 nan 8.310 nan 0.000 0.482 441 N N 1.572 120.002 118.700 -0.449 0.000 2.354 441 N HA 0.017 4.758 4.740 0.000 0.000 0.179 441 N C 0.556 175.919 175.510 -0.245 0.000 1.021 441 N CA 0.324 53.078 53.050 -0.493 0.000 0.887 441 N CB -0.482 37.299 38.487 -1.177 0.000 0.974 441 N HN 0.518 nan 8.380 nan 0.000 0.437 442 N N -0.609 117.961 118.700 -0.217 0.000 2.829 442 N HA -0.133 4.607 4.740 0.000 0.000 0.250 442 N C -1.304 174.474 175.510 0.445 0.000 1.090 442 N CA 0.356 53.517 53.050 0.185 0.000 0.781 442 N CB -0.804 37.892 38.487 0.349 0.000 1.124 442 N HN 0.398 nan 8.380 nan 0.000 0.559 443 W N -0.244 121.140 121.300 0.140 0.000 3.167 443 W HA 0.659 5.319 4.660 0.000 0.000 0.324 443 W C -1.606 174.999 176.519 0.143 0.000 1.230 443 W CA -0.924 56.574 57.345 0.256 0.000 1.184 443 W CB 0.426 29.980 29.460 0.157 0.000 1.414 443 W HN -0.072 nan 8.180 nan 0.000 0.551 444 L N 1.802 123.363 121.223 0.563 0.000 2.333 444 L HA 0.685 5.025 4.340 0.000 0.000 0.269 444 L C -0.758 176.442 176.870 0.550 0.000 1.010 444 L CA -0.482 54.590 54.840 0.386 0.000 0.818 444 L CB 2.136 44.441 42.059 0.409 0.000 1.306 444 L HN 0.576 nan 8.230 nan 0.000 0.430 445 E N 1.553 122.016 120.200 0.438 0.000 2.260 445 E HA 0.452 4.802 4.350 0.000 0.000 0.266 445 E C -1.517 175.300 176.600 0.363 0.000 0.887 445 E CA -0.603 56.042 56.400 0.410 0.000 0.777 445 E CB 1.410 31.329 29.700 0.365 0.000 1.205 445 E HN 0.752 nan 8.360 nan 0.000 0.414 446 T N 2.201 116.979 114.554 0.373 0.000 2.837 446 T HA 0.626 4.976 4.350 0.000 0.000 0.285 446 T C 0.060 174.870 174.700 0.184 0.000 0.984 446 T CA -0.824 61.442 62.100 0.276 0.000 1.049 446 T CB 1.321 70.370 68.868 0.301 0.000 0.947 446 T HN 0.403 nan 8.240 nan 0.000 0.472 447 R N 0.837 121.420 120.500 0.139 0.000 2.867 447 R HA 0.580 4.921 4.340 0.000 0.000 0.268 447 R C -0.155 176.188 176.300 0.072 0.000 1.014 447 R CA -1.121 55.038 56.100 0.098 0.000 0.946 447 R CB 2.626 32.985 30.300 0.098 0.000 1.208 447 R HN 0.666 nan 8.270 nan 0.000 0.477 448 R N 0.000 120.532 120.500 0.053 0.000 2.786 448 R HA 0.000 4.340 4.340 0.000 0.000 0.208 448 R CA 0.000 56.124 56.100 0.040 0.000 0.921 448 R CB 0.000 30.318 30.300 0.030 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535