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 2wsp_1_B DATA FIRST_RESID 5 DATA SEQUENCE KPRYKPDWES LREHTVPKWF DKAKFGIFIH WGIYSVPGWA TPTGELXXVP DATA SEQUENCE MDAWFFQNPY AEWYENSLRI KESPTWEYHV KTYGENFEYE KFADLFTAEK DATA SEQUENCE WDPQEWADLF KKAGAKYVIP TTKHHDGFCL WGTKYTDFNS VKRGPKRDLV DATA SEQUENCE GDLAKAVREA GLRFGVYYSG GLDWRFTTEP IRYPEDLSYI RPNTYEYADY DATA SEQUENCE AYKQVMELVD LYLPDVLWNG MGWPEKGKED LKYLFAYYYN KHPEGSVNDR DATA SEQUENCE WGVPHWDFKT AEYXXXXXXX LPGYKWEFTR GIGLSFGYNR NEGPEHMLSV DATA SEQUENCE EQLVYTLVDV VSKGGNLLLN VGPKGDGTIP DLQKERLLGL GEWLRKYGDA DATA SEQUENCE IYGTSVWERC CAKTEDGTEI RFTRKCNRIF VIFLGIPTGE KIVIEDLNLS DATA SEQUENCE AGTVRHFLTG ERLSFKNVGK NLEITVPKKL LETDSITLVL EAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.570 176.600 -0.051 0.000 0.988 5 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 5 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 6 P HA 0.127 nan 4.420 nan 0.000 0.271 6 P C -0.207 177.038 177.300 -0.092 0.000 1.233 6 P CA 0.222 63.299 63.100 -0.039 0.000 0.764 6 P CB 0.924 32.623 31.700 -0.001 0.000 0.825 7 R N 1.885 122.266 120.500 -0.200 0.000 2.090 7 R HA 0.034 4.376 4.340 0.004 0.000 0.219 7 R C 0.250 176.318 176.300 -0.386 0.000 1.100 7 R CA 0.871 56.731 56.100 -0.399 0.000 0.991 7 R CB -0.249 29.616 30.300 -0.725 0.000 0.893 7 R HN 0.459 nan 8.270 nan 0.000 0.443 8 Y N 1.733 122.046 120.300 0.021 0.000 2.308 8 Y HA 0.285 4.838 4.550 0.004 0.000 0.329 8 Y C 0.327 176.233 175.900 0.009 0.000 1.111 8 Y CA -0.519 57.595 58.100 0.024 0.000 1.179 8 Y CB 0.817 39.328 38.460 0.084 0.000 1.201 8 Y HN -0.273 nan 8.280 nan 0.000 0.483 9 K N 4.244 124.721 120.400 0.128 0.000 2.156 9 K HA 0.350 4.672 4.320 0.004 0.000 0.250 9 K C -2.465 174.119 176.600 -0.026 0.000 0.955 9 K CA -2.049 54.262 56.287 0.040 0.000 0.855 9 K CB 1.238 33.739 32.500 0.001 0.000 1.101 9 K HN 0.315 nan 8.250 nan 0.000 0.434 10 P HA 0.022 nan 4.420 nan 0.000 0.218 10 P C -1.509 175.506 177.300 -0.475 0.000 1.793 10 P CA 0.087 63.016 63.100 -0.286 0.000 0.941 10 P CB -0.213 31.368 31.700 -0.199 0.000 1.919 11 D N -1.096 119.068 120.400 -0.393 0.000 2.661 11 D HA 0.081 4.723 4.640 0.004 0.000 0.228 11 D C 0.259 176.351 176.300 -0.345 0.000 1.183 11 D CA -0.831 52.879 54.000 -0.485 0.000 0.844 11 D CB 0.519 41.162 40.800 -0.261 0.000 1.555 11 D HN 0.028 nan 8.370 nan 0.000 0.453 12 W N 0.715 121.957 121.300 -0.097 0.000 2.392 12 W HA -0.050 4.612 4.660 0.004 0.000 0.279 12 W C 2.292 178.776 176.519 -0.060 0.000 1.225 12 W CA 0.543 57.844 57.345 -0.073 0.000 1.233 12 W CB 0.017 29.454 29.460 -0.040 0.000 1.122 12 W HN 0.594 nan 8.180 nan 0.000 0.561 13 E N 0.417 120.697 120.200 0.134 0.000 2.047 13 E HA -0.179 4.174 4.350 0.004 0.000 0.191 13 E C 2.110 178.735 176.600 0.042 0.000 0.987 13 E CA 1.738 58.184 56.400 0.076 0.000 0.799 13 E CB -0.182 29.546 29.700 0.047 0.000 0.752 13 E HN 0.055 nan 8.360 nan 0.000 0.449 14 S N 0.416 116.126 115.700 0.016 0.000 2.402 14 S HA -0.062 4.410 4.470 0.004 0.000 0.229 14 S C 1.861 176.497 174.600 0.060 0.000 1.021 14 S CA 0.597 58.818 58.200 0.034 0.000 0.974 14 S CB -0.096 63.117 63.200 0.021 0.000 0.800 14 S HN 0.245 nan 8.310 nan 0.000 0.484 15 L N 1.195 122.402 121.223 -0.026 0.000 2.275 15 L HA 0.012 4.354 4.340 0.004 0.000 0.215 15 L C 2.492 179.195 176.870 -0.278 0.000 1.119 15 L CA 0.774 55.489 54.840 -0.209 0.000 0.790 15 L CB -0.344 41.503 42.059 -0.353 0.000 0.919 15 L HN 0.232 nan 8.230 nan 0.000 0.443 16 R N 0.779 121.248 120.500 -0.052 0.000 2.120 16 R HA -0.199 4.144 4.340 0.004 0.000 0.234 16 R C 1.926 178.238 176.300 0.020 0.000 1.123 16 R CA 1.405 57.523 56.100 0.030 0.000 0.975 16 R CB -0.131 30.184 30.300 0.026 0.000 0.866 16 R HN 0.386 nan 8.270 nan 0.000 0.446 17 E N -0.175 120.056 120.200 0.051 0.000 2.187 17 E HA -0.226 4.127 4.350 0.004 0.000 0.199 17 E C 0.237 176.902 176.600 0.109 0.000 1.004 17 E CA 0.734 57.193 56.400 0.098 0.000 0.813 17 E CB -0.247 29.556 29.700 0.171 0.000 0.736 17 E HN 0.414 nan 8.360 nan 0.000 0.468 18 H N 1.845 120.845 119.070 -0.116 0.000 3.004 18 H HA 0.046 4.605 4.556 0.005 0.000 0.267 18 H C -0.413 174.753 175.328 -0.269 0.000 1.165 18 H CA 0.160 55.961 56.048 -0.412 0.000 1.450 18 H CB -0.031 28.930 29.762 -1.335 0.000 1.488 18 H HN -0.002 nan 8.280 nan 0.000 0.478 19 T N 0.999 115.310 114.554 -0.405 0.000 2.847 19 T HA 0.141 4.493 4.350 0.004 0.000 0.279 19 T C 0.625 175.084 174.700 -0.401 0.000 0.984 19 T CA -0.915 61.015 62.100 -0.283 0.000 0.988 19 T CB 1.723 70.490 68.868 -0.167 0.000 1.040 19 T HN 0.336 nan 8.240 nan 0.000 0.528 20 V N 3.047 122.848 119.914 -0.188 0.000 2.557 20 V HA 0.199 4.321 4.120 0.004 0.000 0.301 20 V C -2.078 173.891 176.094 -0.209 0.000 1.026 20 V CA -1.459 60.753 62.300 -0.146 0.000 1.137 20 V CB -0.218 31.613 31.823 0.013 0.000 0.917 20 V HN 0.813 nan 8.190 nan 0.000 0.484 21 P HA 0.090 nan 4.420 nan 0.000 0.266 21 P C 0.538 177.702 177.300 -0.228 0.000 1.193 21 P CA 0.069 63.020 63.100 -0.249 0.000 0.770 21 P CB 0.391 31.914 31.700 -0.295 0.000 0.836 22 K N 2.325 122.679 120.400 -0.076 0.000 2.044 22 K HA -0.177 4.146 4.320 0.004 0.000 0.210 22 K C 2.039 178.645 176.600 0.010 0.000 1.049 22 K CA 1.931 58.214 56.287 -0.008 0.000 0.927 22 K CB -0.462 32.073 32.500 0.058 0.000 0.713 22 K HN 0.711 nan 8.250 nan 0.000 0.443 23 W N 0.757 122.098 121.300 0.068 0.000 2.325 23 W HA -0.247 4.415 4.660 0.004 0.000 0.299 23 W C 1.676 178.233 176.519 0.063 0.000 1.215 23 W CA 0.643 58.028 57.345 0.066 0.000 1.244 23 W CB -1.089 28.414 29.460 0.073 0.000 1.140 23 W HN 0.002 nan 8.180 nan 0.000 0.523 24 F N 2.816 122.072 119.950 -1.157 0.000 2.128 24 F HA -0.157 4.372 4.527 0.004 0.000 0.295 24 F C 2.394 177.893 175.800 -0.502 0.000 1.100 24 F CA 2.524 59.772 58.000 -1.253 0.000 1.260 24 F CB -0.808 37.243 39.000 -1.582 0.000 1.009 24 F HN -0.148 nan 8.300 nan 0.000 0.476 25 D N 0.105 120.380 120.400 -0.209 0.000 2.149 25 D HA -0.208 4.434 4.640 0.004 0.000 0.198 25 D C 1.936 178.168 176.300 -0.114 0.000 0.990 25 D CA 1.636 55.562 54.000 -0.124 0.000 0.839 25 D CB -0.106 40.684 40.800 -0.017 0.000 0.948 25 D HN 0.312 nan 8.370 nan 0.000 0.460 26 K N -0.297 120.074 120.400 -0.048 0.000 2.186 26 K HA 0.139 4.461 4.320 0.004 0.000 0.202 26 K C 2.207 178.870 176.600 0.105 0.000 1.052 26 K CA 0.663 56.982 56.287 0.052 0.000 0.965 26 K CB -0.013 32.550 32.500 0.105 0.000 0.746 26 K HN 0.109 nan 8.250 nan 0.000 0.457 27 A N 1.780 124.640 122.820 0.068 0.000 1.892 27 A HA -0.290 4.033 4.320 0.004 0.000 0.218 27 A C 1.221 178.968 177.584 0.271 0.000 1.188 27 A CA 2.375 54.537 52.037 0.208 0.000 0.631 27 A CB -0.278 18.891 19.000 0.281 0.000 0.822 27 A HN 0.276 nan 8.150 nan 0.000 0.447 28 K N -4.522 115.917 120.400 0.065 0.000 3.870 28 K HA -0.216 4.107 4.320 0.004 0.000 0.370 28 K C -0.108 176.593 176.600 0.167 0.000 0.607 28 K CA 1.972 58.296 56.287 0.061 0.000 1.617 28 K CB -1.449 31.108 32.500 0.095 0.000 1.221 28 K HN 0.796 nan 8.250 nan 0.000 0.485 29 F N -0.285 119.714 119.950 0.083 0.000 2.557 29 F HA 0.629 5.159 4.527 0.005 0.000 0.316 29 F C -0.021 175.619 175.800 -0.268 0.000 1.141 29 F CA -0.365 57.609 58.000 -0.044 0.000 0.922 29 F CB 1.740 40.753 39.000 0.022 0.000 1.194 29 F HN 0.038 nan 8.300 nan 0.000 0.443 30 G N 5.566 113.732 108.800 -1.057 0.000 2.605 30 G HA2 0.635 4.597 3.960 0.004 0.000 0.296 30 G HA3 0.635 4.597 3.960 0.004 0.000 0.296 30 G C -1.958 172.264 174.900 -1.131 0.000 1.304 30 G CA -0.833 43.245 45.100 -1.703 0.000 0.941 30 G HN 0.491 nan 8.290 nan 0.000 0.475 31 I N 1.093 121.108 120.570 -0.926 0.000 2.362 31 I HA 0.361 4.533 4.170 0.004 0.000 0.289 31 I C -0.907 174.976 176.117 -0.390 0.000 0.994 31 I CA -0.788 60.131 61.300 -0.635 0.000 1.158 31 I CB 1.318 38.764 38.000 -0.924 0.000 1.315 31 I HN 0.206 nan 8.210 nan 0.000 0.451 32 F N 7.132 126.897 119.950 -0.309 0.000 2.385 32 F HA 0.496 5.026 4.527 0.004 0.000 0.336 32 F C 0.330 176.038 175.800 -0.153 0.000 1.100 32 F CA -1.057 56.822 58.000 -0.201 0.000 1.116 32 F CB 0.979 39.923 39.000 -0.093 0.000 1.166 32 F HN 0.190 nan 8.300 nan 0.000 0.511 33 I N 5.085 125.787 120.570 0.220 0.000 2.493 33 I HA 0.130 4.302 4.170 0.004 0.000 0.279 33 I C -1.172 175.002 176.117 0.095 0.000 1.045 33 I CA -0.621 60.747 61.300 0.114 0.000 1.106 33 I CB 0.999 39.097 38.000 0.163 0.000 1.216 33 I HN 0.418 nan 8.210 nan 0.000 0.459 34 H N 5.003 124.056 119.070 -0.028 0.000 2.846 34 H HA 0.290 4.849 4.556 0.004 0.000 0.278 34 H C -1.301 174.205 175.328 0.296 0.000 1.117 34 H CA 0.198 56.249 56.048 0.006 0.000 1.406 34 H CB 0.550 30.208 29.762 -0.173 0.000 1.445 34 H HN 0.513 nan 8.280 nan 0.000 0.469 35 W N 3.868 125.239 121.300 0.118 0.000 3.036 35 W HA 0.544 5.209 4.660 0.007 0.000 0.337 35 W C -0.772 175.540 176.519 -0.344 0.000 1.055 35 W CA -0.755 56.555 57.345 -0.058 0.000 1.248 35 W CB 1.208 30.767 29.460 0.164 0.000 1.335 35 W HN 0.679 nan 8.180 nan 0.000 0.446 36 G N 3.542 111.558 108.800 -1.306 0.000 2.731 36 G HA2 0.300 4.263 3.960 0.004 0.000 0.309 36 G HA3 0.300 4.263 3.960 0.004 0.000 0.309 36 G C 0.386 174.127 174.900 -1.932 0.000 1.273 36 G CA -0.181 44.026 45.100 -1.488 0.000 0.798 36 G HN 0.856 nan 8.290 nan 0.000 0.509 37 I N -1.198 118.556 120.570 -1.361 0.000 2.676 37 I HA -0.011 4.162 4.170 0.004 0.000 0.259 37 I C 2.233 177.899 176.117 -0.751 0.000 1.194 37 I CA 1.310 61.955 61.300 -1.092 0.000 1.473 37 I CB -0.467 37.017 38.000 -0.861 0.000 1.096 37 I HN 0.548 nan 8.210 nan 0.000 0.443 38 Y N 1.067 121.171 120.300 -0.326 0.000 2.403 38 Y HA -0.008 4.544 4.550 0.004 0.000 0.291 38 Y C 2.364 178.089 175.900 -0.293 0.000 1.143 38 Y CA 0.837 58.821 58.100 -0.193 0.000 1.257 38 Y CB -1.491 37.029 38.460 0.101 0.000 0.984 38 Y HN 0.078 nan 8.280 nan 0.000 0.550 39 S N 0.322 115.714 115.700 -0.512 0.000 2.469 39 S HA -0.123 4.349 4.470 0.004 0.000 0.238 39 S C 2.004 176.536 174.600 -0.113 0.000 0.998 39 S CA 1.082 59.174 58.200 -0.180 0.000 0.957 39 S CB -0.555 62.513 63.200 -0.221 0.000 0.764 39 S HN 0.395 nan 8.310 nan 0.000 0.514 40 V N 3.023 122.728 119.914 -0.348 0.000 2.221 40 V HA -0.098 4.024 4.120 0.004 0.000 0.242 40 V C -0.264 175.687 176.094 -0.238 0.000 1.041 40 V CA 1.524 63.676 62.300 -0.247 0.000 0.995 40 V CB -1.934 29.713 31.823 -0.293 0.000 0.635 40 V HN 0.336 nan 8.190 nan 0.000 0.448 41 P HA -0.102 nan 4.420 nan 0.000 0.218 41 P C 1.261 178.563 177.300 0.003 0.000 1.148 41 P CA 1.811 64.721 63.100 -0.317 0.000 0.822 41 P CB -0.400 30.731 31.700 -0.948 0.000 0.784 42 G N -0.135 108.635 108.800 -0.051 0.000 2.412 42 G HA2 -0.222 3.741 3.960 0.004 0.000 0.297 42 G HA3 -0.222 3.741 3.960 0.004 0.000 0.297 42 G C -0.658 174.217 174.900 -0.041 0.000 0.965 42 G CA 0.216 45.327 45.100 0.019 0.000 1.134 42 G HN 0.429 nan 8.290 nan 0.000 0.511 43 W N 0.008 121.252 121.300 -0.094 0.000 2.883 43 W HA 0.700 5.362 4.660 0.004 0.000 0.335 43 W C -0.312 176.176 176.519 -0.052 0.000 1.083 43 W CA -0.127 57.115 57.345 -0.170 0.000 1.233 43 W CB 1.788 31.029 29.460 -0.366 0.000 1.412 43 W HN 0.871 nan 8.180 nan 0.000 0.490 44 A N 2.492 124.802 122.820 -0.851 0.000 2.594 44 A HA 0.543 4.865 4.320 0.004 0.000 0.296 44 A C -0.525 176.377 177.584 -1.136 0.000 1.061 44 A CA -0.668 50.894 52.037 -0.791 0.000 0.689 44 A CB 0.806 19.609 19.000 -0.327 0.000 1.280 44 A HN 0.665 nan 8.150 nan 0.000 0.406 45 T N 1.017 115.016 114.554 -0.925 0.000 2.769 45 T HA 0.502 4.854 4.350 0.004 0.000 0.293 45 T C -2.458 171.936 174.700 -0.509 0.000 0.931 45 T CA -1.321 60.386 62.100 -0.655 0.000 1.139 45 T CB 0.276 68.914 68.868 -0.383 0.000 0.881 45 T HN 0.293 nan 8.240 nan 0.000 0.532 46 P HA 0.200 nan 4.420 nan 0.000 0.237 46 P C 0.856 177.953 177.300 -0.339 0.000 1.788 46 P CA -0.312 62.480 63.100 -0.514 0.000 1.061 46 P CB -0.186 30.961 31.700 -0.922 0.000 1.967 47 T N -0.452 113.923 114.554 -0.299 0.000 2.821 47 T HA 0.161 4.514 4.350 0.004 0.000 0.267 47 T C 1.101 175.736 174.700 -0.109 0.000 1.046 47 T CA 1.447 63.425 62.100 -0.203 0.000 1.139 47 T CB -0.269 68.445 68.868 -0.257 0.000 0.871 47 T HN 0.527 nan 8.240 nan 0.000 0.454 48 G N -0.033 108.708 108.800 -0.099 0.000 2.350 48 G HA2 0.247 4.210 3.960 0.004 0.000 0.276 48 G HA3 0.247 4.210 3.960 0.004 0.000 0.276 48 G C -1.922 173.018 174.900 0.067 0.000 1.313 48 G CA -0.959 44.142 45.100 0.002 0.000 0.903 48 G HN 0.202 nan 8.290 nan 0.000 0.490 49 E N -0.621 119.643 120.200 0.108 0.000 2.314 49 E HA 0.544 4.897 4.350 0.004 0.000 0.262 49 E C -0.110 176.626 176.600 0.226 0.000 1.093 49 E CA -0.724 55.763 56.400 0.145 0.000 0.908 49 E CB 2.180 31.915 29.700 0.058 0.000 1.091 49 E HN 0.408 nan 8.360 nan 0.000 0.425 54 P HA 0.215 nan 4.420 nan 0.000 0.264 54 P C 0.556 177.920 177.300 0.107 0.000 1.193 54 P CA -0.299 62.849 63.100 0.079 0.000 0.763 54 P CB 0.924 32.669 31.700 0.075 0.000 0.810 55 M N 2.395 122.033 119.600 0.063 0.000 2.476 55 M HA -0.120 4.363 4.480 0.004 0.000 0.262 55 M C 1.336 177.735 176.300 0.165 0.000 1.079 55 M CA 1.378 56.694 55.300 0.028 0.000 1.104 55 M CB -0.685 31.870 32.600 -0.074 0.000 1.409 55 M HN 0.386 nan 8.290 nan 0.000 0.467 56 D N -0.395 120.146 120.400 0.234 0.000 2.084 56 D HA -0.119 4.523 4.640 0.004 0.000 0.196 56 D C 1.745 178.275 176.300 0.383 0.000 0.985 56 D CA 1.638 55.876 54.000 0.396 0.000 0.826 56 D CB -0.936 40.109 40.800 0.409 0.000 0.978 56 D HN 0.347 nan 8.370 nan 0.000 0.456 57 A N 0.422 123.416 122.820 0.288 0.000 2.067 57 A HA -0.083 4.240 4.320 0.004 0.000 0.219 57 A C 2.031 179.747 177.584 0.221 0.000 1.158 57 A CA 0.896 53.104 52.037 0.284 0.000 0.661 57 A CB -1.467 17.611 19.000 0.129 0.000 0.801 57 A HN 0.536 nan 8.150 nan 0.000 0.452 58 W N 0.495 121.736 121.300 -0.099 0.000 2.283 58 W HA -0.324 4.338 4.660 0.004 0.000 0.335 58 W C 1.358 177.605 176.519 -0.454 0.000 1.313 58 W CA 2.409 59.534 57.345 -0.367 0.000 1.263 58 W CB -0.828 28.255 29.460 -0.628 0.000 1.141 58 W HN 0.404 nan 8.180 nan 0.000 0.468 59 F N -0.519 119.339 119.950 -0.154 0.000 2.451 59 F HA -0.097 4.433 4.527 0.004 0.000 0.299 59 F C 2.094 177.597 175.800 -0.495 0.000 1.101 59 F CA 1.213 58.962 58.000 -0.417 0.000 1.436 59 F CB -1.266 37.472 39.000 -0.438 0.000 1.074 59 F HN -0.205 nan 8.300 nan 0.000 0.553 60 F N -0.562 119.336 119.950 -0.085 0.000 2.416 60 F HA 0.003 4.533 4.527 0.005 0.000 0.296 60 F C 1.206 176.933 175.800 -0.122 0.000 1.099 60 F CA 0.668 58.613 58.000 -0.093 0.000 1.427 60 F CB -0.305 38.643 39.000 -0.087 0.000 1.079 60 F HN -0.112 nan 8.300 nan 0.000 0.536 61 Q N 0.376 120.143 119.800 -0.056 0.000 2.462 61 Q HA 0.124 4.466 4.340 0.004 0.000 0.395 61 Q C -0.568 175.168 176.000 -0.440 0.000 0.911 61 Q CA -0.445 55.255 55.803 -0.171 0.000 1.112 61 Q CB 0.169 28.827 28.738 -0.134 0.000 1.350 61 Q HN -0.002 nan 8.270 nan 0.000 0.407 62 N N 2.759 121.161 118.700 -0.496 0.000 2.434 62 N HA 0.008 4.751 4.740 0.004 0.000 0.268 62 N C -1.558 173.546 175.510 -0.676 0.000 1.256 62 N CA -1.266 51.282 53.050 -0.838 0.000 0.914 62 N CB 1.024 39.189 38.487 -0.537 0.000 1.088 62 N HN 0.188 nan 8.380 nan 0.000 0.478 63 P HA -0.076 nan 4.420 nan 0.000 0.229 63 P C -0.139 177.074 177.300 -0.145 0.000 1.160 63 P CA 0.785 63.580 63.100 -0.508 0.000 0.777 63 P CB 0.084 31.473 31.700 -0.518 0.000 0.814 64 Y N 0.294 120.416 120.300 -0.296 0.000 2.480 64 Y HA 0.268 4.820 4.550 0.004 0.000 0.341 64 Y C 1.915 177.846 175.900 0.051 0.000 1.031 64 Y CA -1.064 57.017 58.100 -0.031 0.000 1.295 64 Y CB 0.753 39.295 38.460 0.137 0.000 1.162 64 Y HN -0.036 nan 8.280 nan 0.000 0.523 65 A N 2.813 125.729 122.820 0.160 0.000 2.119 65 A HA -0.150 4.173 4.320 0.004 0.000 0.217 65 A C 1.651 179.364 177.584 0.215 0.000 1.153 65 A CA 0.978 53.115 52.037 0.167 0.000 0.692 65 A CB -0.251 18.793 19.000 0.074 0.000 0.799 65 A HN 0.823 nan 8.150 nan 0.000 0.458 66 E N -1.246 118.982 120.200 0.047 0.000 2.274 66 E HA -0.162 4.191 4.350 0.004 0.000 0.194 66 E C 0.795 177.419 176.600 0.040 0.000 0.996 66 E CA 0.708 56.828 56.400 -0.466 0.000 0.840 66 E CB -0.404 28.689 29.700 -1.011 0.000 0.772 66 E HN 0.820 nan 8.360 nan 0.000 0.491 67 W N 0.284 121.715 121.300 0.219 0.000 3.391 67 W HA 0.151 4.815 4.660 0.007 0.000 0.275 67 W C 1.101 177.754 176.519 0.223 0.000 1.318 67 W CA -0.472 57.109 57.345 0.394 0.000 1.665 67 W CB -0.711 28.977 29.460 0.381 0.000 1.078 67 W HN 0.121 nan 8.180 nan 0.000 0.732 68 Y N 1.387 121.854 120.300 0.279 0.000 2.102 68 Y HA -0.395 4.157 4.550 0.004 0.000 0.280 68 Y C 2.503 178.426 175.900 0.039 0.000 1.178 68 Y CA 2.649 60.884 58.100 0.226 0.000 1.146 68 Y CB -0.288 38.373 38.460 0.334 0.000 0.968 68 Y HN 0.127 nan 8.280 nan 0.000 0.504 69 E N -0.405 119.756 120.200 -0.064 0.000 2.072 69 E HA -0.276 4.076 4.350 0.004 0.000 0.191 69 E C 2.056 178.350 176.600 -0.509 0.000 0.985 69 E CA 1.340 57.451 56.400 -0.481 0.000 0.801 69 E CB -0.357 28.813 29.700 -0.883 0.000 0.750 69 E HN 0.554 nan 8.360 nan 0.000 0.452 70 N N -0.186 118.075 118.700 -0.731 0.000 2.069 70 N HA -0.148 4.595 4.740 0.004 0.000 0.191 70 N C 1.758 177.101 175.510 -0.279 0.000 1.031 70 N CA 2.012 54.646 53.050 -0.694 0.000 0.852 70 N CB -0.073 38.088 38.487 -0.543 0.000 1.018 70 N HN 0.001 nan 8.380 nan 0.000 0.423 71 S N -0.012 115.617 115.700 -0.118 0.000 2.368 71 S HA -0.102 4.370 4.470 0.004 0.000 0.225 71 S C 1.733 176.277 174.600 -0.093 0.000 1.030 71 S CA 0.793 58.949 58.200 -0.073 0.000 0.999 71 S CB -0.467 62.724 63.200 -0.016 0.000 0.844 71 S HN 0.355 nan 8.310 nan 0.000 0.459 72 L N 2.108 123.225 121.223 -0.176 0.000 2.083 72 L HA -0.009 4.334 4.340 0.004 0.000 0.209 72 L C 2.092 178.963 176.870 0.002 0.000 1.083 72 L CA 1.651 56.433 54.840 -0.096 0.000 0.752 72 L CB -0.454 41.474 42.059 -0.219 0.000 0.899 72 L HN 0.112 nan 8.230 nan 0.000 0.433 73 R N -0.606 119.824 120.500 -0.117 0.000 2.189 73 R HA 0.059 4.401 4.340 0.004 0.000 0.223 73 R C 0.505 176.735 176.300 -0.118 0.000 1.092 73 R CA 0.459 56.487 56.100 -0.121 0.000 0.989 73 R CB -0.318 29.850 30.300 -0.220 0.000 0.876 73 R HN 0.323 nan 8.270 nan 0.000 0.457 74 I N 2.075 122.576 120.570 -0.114 0.000 2.389 74 I HA -0.031 4.141 4.170 0.004 0.000 0.295 74 I C 1.359 177.411 176.117 -0.108 0.000 1.117 74 I CA 0.095 61.339 61.300 -0.093 0.000 1.317 74 I CB 0.955 38.912 38.000 -0.071 0.000 1.431 74 I HN 0.032 nan 8.210 nan 0.000 0.521 75 K N 4.802 125.044 120.400 -0.264 0.000 2.283 75 K HA -0.137 4.186 4.320 0.004 0.000 0.202 75 K C 1.352 177.637 176.600 -0.526 0.000 1.048 75 K CA 1.268 57.140 56.287 -0.692 0.000 0.948 75 K CB 0.240 32.302 32.500 -0.731 0.000 0.742 75 K HN 0.598 nan 8.250 nan 0.000 0.458 76 E N 0.370 120.459 120.200 -0.184 0.000 2.358 76 E HA -0.066 4.287 4.350 0.004 0.000 0.195 76 E C 0.515 177.160 176.600 0.075 0.000 1.010 76 E CA 0.400 56.768 56.400 -0.052 0.000 0.856 76 E CB 0.170 29.883 29.700 0.021 0.000 0.795 76 E HN 0.247 nan 8.360 nan 0.000 0.504 77 S N 0.946 116.725 115.700 0.132 0.000 2.593 77 S HA 0.096 4.568 4.470 0.004 0.000 0.269 77 S C -1.904 172.841 174.600 0.242 0.000 1.334 77 S CA -1.288 57.026 58.200 0.190 0.000 1.015 77 S CB 1.044 64.338 63.200 0.157 0.000 0.912 77 S HN -0.247 nan 8.310 nan 0.000 0.541 78 P HA -0.032 nan 4.420 nan 0.000 0.216 78 P C 1.368 178.828 177.300 0.266 0.000 1.150 78 P CA 1.263 64.546 63.100 0.305 0.000 0.837 78 P CB -0.338 31.597 31.700 0.391 0.000 0.786 79 T N -2.061 112.674 114.554 0.302 0.000 2.788 79 T HA -0.180 4.172 4.350 0.004 0.000 0.268 79 T C 1.401 176.133 174.700 0.053 0.000 1.044 79 T CA 1.030 63.199 62.100 0.114 0.000 1.139 79 T CB -0.871 68.019 68.868 0.037 0.000 0.867 79 T HN 0.210 nan 8.240 nan 0.000 0.454 80 W N 2.006 123.297 121.300 -0.016 0.000 2.379 80 W HA -0.046 4.616 4.660 0.003 0.000 0.307 80 W C 2.138 178.683 176.519 0.042 0.000 1.200 80 W CA 0.980 58.337 57.345 0.021 0.000 1.297 80 W CB -0.155 29.314 29.460 0.015 0.000 1.140 80 W HN 0.278 nan 8.180 nan 0.000 0.507 81 E N -1.018 119.307 120.200 0.208 0.000 2.049 81 E HA -0.351 4.002 4.350 0.004 0.000 0.198 81 E C 1.951 178.448 176.600 -0.171 0.000 1.007 81 E CA 1.962 58.373 56.400 0.019 0.000 0.809 81 E CB -0.887 28.887 29.700 0.124 0.000 0.749 81 E HN 0.411 nan 8.360 nan 0.000 0.450 82 Y N 0.606 120.690 120.300 -0.360 0.000 2.181 82 Y HA -0.293 4.259 4.550 0.004 0.000 0.288 82 Y C 2.397 178.082 175.900 -0.358 0.000 1.146 82 Y CA 2.309 60.072 58.100 -0.563 0.000 1.164 82 Y CB -0.340 37.314 38.460 -1.345 0.000 0.982 82 Y HN 0.148 nan 8.280 nan 0.000 0.515 83 H N -0.840 118.094 119.070 -0.227 0.000 2.353 83 H HA -0.135 4.423 4.556 0.004 0.000 0.300 83 H C 2.136 177.306 175.328 -0.264 0.000 1.090 83 H CA 2.328 58.340 56.048 -0.060 0.000 1.327 83 H CB -0.418 29.386 29.762 0.069 0.000 1.383 83 H HN 0.223 nan 8.280 nan 0.000 0.508 84 V N 0.803 120.454 119.914 -0.438 0.000 2.295 84 V HA -0.235 3.887 4.120 0.004 0.000 0.246 84 V C 2.163 177.996 176.094 -0.435 0.000 1.049 84 V CA 2.250 64.239 62.300 -0.519 0.000 1.024 84 V CB -0.348 30.994 31.823 -0.802 0.000 0.648 84 V HN 0.433 nan 8.190 nan 0.000 0.447 85 K N -0.514 119.619 120.400 -0.444 0.000 2.288 85 K HA -0.058 4.265 4.320 0.004 0.000 0.201 85 K C 2.032 178.323 176.600 -0.514 0.000 1.048 85 K CA 1.551 57.597 56.287 -0.400 0.000 0.956 85 K CB -0.148 32.153 32.500 -0.331 0.000 0.746 85 K HN 0.484 nan 8.250 nan 0.000 0.461 86 T N -0.746 113.362 114.554 -0.743 0.000 3.033 86 T HA 0.036 4.388 4.350 0.004 0.000 0.248 86 T C 0.938 174.999 174.700 -1.065 0.000 1.040 86 T CA 0.759 62.260 62.100 -0.998 0.000 1.133 86 T CB 0.032 67.996 68.868 -1.505 0.000 0.895 86 T HN 0.146 nan 8.240 nan 0.000 0.465 87 Y N 0.630 120.541 120.300 -0.647 0.000 2.585 87 Y HA 0.508 5.061 4.550 0.005 0.000 0.272 87 Y C 1.272 176.856 175.900 -0.527 0.000 1.119 87 Y CA -0.019 57.608 58.100 -0.788 0.000 1.255 87 Y CB 0.669 38.326 38.460 -1.339 0.000 1.284 87 Y HN 0.315 nan 8.280 nan 0.000 0.499 88 G N 0.838 109.446 108.800 -0.319 0.000 2.640 88 G HA2 -0.136 3.826 3.960 0.004 0.000 0.686 88 G HA3 -0.136 3.826 3.960 0.004 0.000 0.686 88 G C 0.108 174.981 174.900 -0.045 0.000 1.229 88 G CA -0.297 44.713 45.100 -0.150 0.000 0.796 88 G HN 0.094 nan 8.290 nan 0.000 0.654 89 E N 0.372 120.550 120.200 -0.037 0.000 2.070 89 E HA -0.193 4.160 4.350 0.004 0.000 0.197 89 E C 2.109 178.803 176.600 0.156 0.000 1.004 89 E CA 1.497 57.933 56.400 0.060 0.000 0.805 89 E CB -0.034 29.714 29.700 0.080 0.000 0.744 89 E HN 0.490 nan 8.360 nan 0.000 0.451 90 N N 0.295 119.066 118.700 0.118 0.000 2.459 90 N HA -0.096 4.647 4.740 0.004 0.000 0.181 90 N C 0.241 175.820 175.510 0.115 0.000 1.046 90 N CA 0.246 53.357 53.050 0.102 0.000 0.904 90 N CB -0.200 38.321 38.487 0.057 0.000 0.964 90 N HN 0.051 nan 8.380 nan 0.000 0.444 91 F N 3.836 123.796 119.950 0.015 0.000 2.516 91 F HA -0.039 4.492 4.527 0.008 0.000 0.351 91 F C 0.987 176.834 175.800 0.078 0.000 1.208 91 F CA -0.720 57.269 58.000 -0.019 0.000 1.073 91 F CB 0.086 39.024 39.000 -0.103 0.000 1.203 91 F HN 0.029 nan 8.300 nan 0.000 0.602 92 E N 4.671 124.815 120.200 -0.094 0.000 2.373 92 E HA -0.065 4.288 4.350 0.004 0.000 0.263 92 E C 0.420 176.996 176.600 -0.040 0.000 1.073 92 E CA -0.615 55.785 56.400 0.000 0.000 0.894 92 E CB 0.660 30.324 29.700 -0.061 0.000 1.008 92 E HN 0.769 nan 8.360 nan 0.000 0.420 93 Y N 2.308 122.626 120.300 0.030 0.000 2.165 93 Y HA -0.264 4.288 4.550 0.003 0.000 0.286 93 Y C 2.163 178.129 175.900 0.110 0.000 1.155 93 Y CA 2.424 60.614 58.100 0.150 0.000 1.164 93 Y CB 0.022 38.646 38.460 0.274 0.000 0.978 93 Y HN 0.807 nan 8.280 nan 0.000 0.513 94 E N 0.490 120.728 120.200 0.064 0.000 2.187 94 E HA -0.327 4.025 4.350 0.004 0.000 0.199 94 E C 2.087 178.627 176.600 -0.100 0.000 1.004 94 E CA 1.517 57.943 56.400 0.043 0.000 0.813 94 E CB -0.225 29.461 29.700 -0.024 0.000 0.736 94 E HN 0.500 nan 8.360 nan 0.000 0.468 95 K N -0.503 119.693 120.400 -0.341 0.000 2.360 95 K HA -0.134 4.189 4.320 0.004 0.000 0.201 95 K C 1.520 177.907 176.600 -0.355 0.000 1.046 95 K CA 0.752 56.747 56.287 -0.487 0.000 0.945 95 K CB -0.071 31.797 32.500 -1.055 0.000 0.750 95 K HN 0.079 nan 8.250 nan 0.000 0.464 96 F N 0.450 120.270 119.950 -0.216 0.000 2.407 96 F HA -0.009 4.521 4.527 0.005 0.000 0.299 96 F C 2.252 177.881 175.800 -0.285 0.000 1.097 96 F CA 0.628 58.484 58.000 -0.239 0.000 1.422 96 F CB -0.657 38.086 39.000 -0.429 0.000 1.067 96 F HN 0.058 nan 8.300 nan 0.000 0.539 97 A N 0.138 122.852 122.820 -0.176 0.000 1.908 97 A HA -0.209 4.114 4.320 0.004 0.000 0.218 97 A C 2.072 179.600 177.584 -0.093 0.000 1.181 97 A CA 2.141 53.988 52.037 -0.315 0.000 0.627 97 A CB -0.766 18.086 19.000 -0.247 0.000 0.818 97 A HN 0.270 nan 8.150 nan 0.000 0.445 98 D N -0.513 119.866 120.400 -0.035 0.000 2.219 98 D HA -0.062 4.581 4.640 0.004 0.000 0.205 98 D C 1.516 177.827 176.300 0.018 0.000 0.970 98 D CA 0.919 54.913 54.000 -0.009 0.000 0.851 98 D CB -0.129 40.657 40.800 -0.023 0.000 0.943 98 D HN 0.338 nan 8.370 nan 0.000 0.488 99 L N -0.144 121.118 121.223 0.065 0.000 2.418 99 L HA 0.034 4.377 4.340 0.004 0.000 0.218 99 L C 0.675 177.624 176.870 0.130 0.000 1.125 99 L CA 0.246 55.159 54.840 0.122 0.000 0.835 99 L CB -0.312 41.883 42.059 0.226 0.000 0.953 99 L HN -0.073 nan 8.230 nan 0.000 0.454 100 F N 0.872 120.750 119.950 -0.119 0.000 2.515 100 F HA 0.212 4.741 4.527 0.003 0.000 0.353 100 F C 1.397 177.103 175.800 -0.156 0.000 1.213 100 F CA -0.610 57.271 58.000 -0.198 0.000 1.194 100 F CB -0.195 38.567 39.000 -0.397 0.000 1.488 100 F HN 0.073 nan 8.300 nan 0.000 0.619 101 T N 1.770 116.206 114.554 -0.197 0.000 3.014 101 T HA 0.357 4.710 4.350 0.004 0.000 0.250 101 T C 1.245 175.794 174.700 -0.253 0.000 1.060 101 T CA 0.313 62.275 62.100 -0.230 0.000 1.040 101 T CB -0.228 68.603 68.868 -0.062 0.000 0.971 101 T HN 1.213 nan 8.240 nan 0.000 0.497 102 A N 1.449 124.153 122.820 -0.194 0.000 2.745 102 A HA -0.235 4.087 4.320 0.004 0.000 0.296 102 A C 1.220 178.877 177.584 0.121 0.000 1.500 102 A CA 1.380 53.429 52.037 0.020 0.000 0.766 102 A CB -2.538 16.357 19.000 -0.176 0.000 1.030 102 A HN 0.634 nan 8.150 nan 0.000 0.489 103 E N 0.081 120.339 120.200 0.098 0.000 2.110 103 E HA -0.115 4.238 4.350 0.004 0.000 0.193 103 E C 1.304 177.969 176.600 0.109 0.000 0.988 103 E CA 2.042 58.493 56.400 0.085 0.000 0.804 103 E CB -0.104 29.637 29.700 0.068 0.000 0.745 103 E HN 0.750 nan 8.360 nan 0.000 0.458 104 K N -0.792 119.694 120.400 0.144 0.000 2.570 104 K HA 0.118 4.441 4.320 0.004 0.000 0.210 104 K C -1.056 175.634 176.600 0.150 0.000 1.048 104 K CA -0.429 55.930 56.287 0.120 0.000 1.167 104 K CB 0.048 32.612 32.500 0.106 0.000 0.892 104 K HN 0.114 nan 8.250 nan 0.000 0.480 105 W N 2.193 123.461 121.300 -0.054 0.000 2.335 105 W HA 0.156 4.819 4.660 0.005 0.000 0.306 105 W C -0.669 175.709 176.519 -0.235 0.000 1.216 105 W CA -0.689 56.542 57.345 -0.191 0.000 1.237 105 W CB 0.610 29.976 29.460 -0.158 0.000 1.243 105 W HN 0.015 nan 8.180 nan 0.000 0.493 106 D N 8.505 128.439 120.400 -0.778 0.000 2.440 106 D HA 0.298 4.941 4.640 0.004 0.000 0.252 106 D C -1.490 174.131 176.300 -1.131 0.000 1.180 106 D CA -2.338 51.198 54.000 -0.772 0.000 0.894 106 D CB 2.081 42.656 40.800 -0.375 0.000 1.111 106 D HN 0.086 nan 8.370 nan 0.000 0.544 107 P HA -0.168 nan 4.420 nan 0.000 0.218 107 P C 1.139 178.136 177.300 -0.504 0.000 1.148 107 P CA 1.029 63.448 63.100 -1.135 0.000 0.822 107 P CB 0.487 31.584 31.700 -1.006 0.000 0.784 108 Q N -0.225 119.336 119.800 -0.398 0.000 2.167 108 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 108 Q C 2.253 178.135 176.000 -0.196 0.000 0.970 108 Q CA 1.090 56.755 55.803 -0.230 0.000 0.855 108 Q CB -0.267 28.360 28.738 -0.186 0.000 0.911 108 Q HN 0.391 nan 8.270 nan 0.000 0.438 109 E N -0.220 119.841 120.200 -0.231 0.000 2.072 109 E HA -0.181 4.172 4.350 0.004 0.000 0.191 109 E C 1.450 177.983 176.600 -0.111 0.000 0.985 109 E CA 0.929 57.242 56.400 -0.145 0.000 0.801 109 E CB 0.083 29.709 29.700 -0.122 0.000 0.750 109 E HN 0.344 nan 8.360 nan 0.000 0.452 110 W N 0.487 121.510 121.300 -0.461 0.000 2.355 110 W HA -0.046 4.617 4.660 0.005 0.000 0.309 110 W C 2.429 178.353 176.519 -0.991 0.000 1.206 110 W CA 1.150 58.046 57.345 -0.748 0.000 1.284 110 W CB -1.161 28.014 29.460 -0.474 0.000 1.145 110 W HN 0.161 nan 8.180 nan 0.000 0.502 111 A N -0.165 122.531 122.820 -0.206 0.000 1.902 111 A HA -0.259 4.063 4.320 0.004 0.000 0.217 111 A C 1.789 179.322 177.584 -0.086 0.000 1.181 111 A CA 2.306 54.312 52.037 -0.052 0.000 0.623 111 A CB -1.064 17.945 19.000 0.016 0.000 0.818 111 A HN 0.278 nan 8.150 nan 0.000 0.443 112 D N -0.519 119.807 120.400 -0.123 0.000 2.144 112 D HA -0.128 4.515 4.640 0.004 0.000 0.199 112 D C 1.821 178.065 176.300 -0.094 0.000 0.984 112 D CA 1.055 55.005 54.000 -0.083 0.000 0.834 112 D CB -0.185 40.567 40.800 -0.081 0.000 0.955 112 D HN 0.373 nan 8.370 nan 0.000 0.465 113 L N -0.552 120.543 121.223 -0.213 0.000 2.017 113 L HA -0.180 4.162 4.340 0.004 0.000 0.208 113 L C 1.960 178.808 176.870 -0.037 0.000 1.073 113 L CA 1.195 55.919 54.840 -0.193 0.000 0.745 113 L CB -0.316 41.523 42.059 -0.367 0.000 0.894 113 L HN 0.065 nan 8.230 nan 0.000 0.432 114 F N 0.315 120.275 119.950 0.017 0.000 2.186 114 F HA -0.186 4.343 4.527 0.004 0.000 0.299 114 F C 2.567 178.382 175.800 0.024 0.000 1.090 114 F CA 1.124 59.126 58.000 0.004 0.000 1.307 114 F CB -1.002 37.985 39.000 -0.022 0.000 1.019 114 F HN 0.068 nan 8.300 nan 0.000 0.489 115 K N 0.941 121.453 120.400 0.187 0.000 2.026 115 K HA -0.200 4.123 4.320 0.004 0.000 0.208 115 K C 2.000 178.675 176.600 0.124 0.000 1.048 115 K CA 1.608 57.968 56.287 0.121 0.000 0.929 115 K CB -0.113 32.428 32.500 0.068 0.000 0.713 115 K HN 0.123 nan 8.250 nan 0.000 0.439 116 K N -0.226 120.234 120.400 0.100 0.000 2.209 116 K HA -0.095 4.228 4.320 0.004 0.000 0.204 116 K C 1.859 178.549 176.600 0.151 0.000 1.048 116 K CA 1.089 57.435 56.287 0.098 0.000 0.940 116 K CB -0.025 32.508 32.500 0.056 0.000 0.729 116 K HN 0.213 nan 8.250 nan 0.000 0.451 117 A N 0.111 123.057 122.820 0.210 0.000 2.119 117 A HA 0.119 4.442 4.320 0.004 0.000 0.216 117 A C 1.588 179.424 177.584 0.421 0.000 1.152 117 A CA 1.143 53.355 52.037 0.292 0.000 0.708 117 A CB -0.280 18.938 19.000 0.362 0.000 0.805 117 A HN 0.419 nan 8.150 nan 0.000 0.460 118 G N -2.251 106.778 108.800 0.381 0.000 2.176 118 G HA2 0.116 4.078 3.960 0.004 0.000 0.232 118 G HA3 0.116 4.078 3.960 0.004 0.000 0.232 118 G C 0.449 175.653 174.900 0.506 0.000 0.986 118 G CA 0.193 45.575 45.100 0.471 0.000 0.643 118 G HN 1.578 nan 8.290 nan 0.000 0.522 119 A N 0.185 123.137 122.820 0.220 0.000 2.511 119 A HA 0.600 4.923 4.320 0.004 0.000 0.242 119 A C 1.308 178.805 177.584 -0.145 0.000 1.069 119 A CA 0.867 52.641 52.037 -0.438 0.000 0.763 119 A CB 0.390 18.898 19.000 -0.821 0.000 1.001 119 A HN 0.166 nan 8.150 nan 0.000 0.498 120 K N 0.664 120.996 120.400 -0.113 0.000 2.354 120 K HA 0.147 4.470 4.320 0.004 0.000 0.194 120 K C -0.685 176.047 176.600 0.221 0.000 1.038 120 K CA 0.650 56.987 56.287 0.084 0.000 1.052 120 K CB 0.119 32.731 32.500 0.186 0.000 0.861 120 K HN 0.833 nan 8.250 nan 0.000 0.535 121 Y N -3.180 117.094 120.300 -0.044 0.000 2.597 121 Y HA 0.637 5.189 4.550 0.004 0.000 0.340 121 Y C -0.835 175.014 175.900 -0.085 0.000 1.097 121 Y CA -1.694 56.411 58.100 0.007 0.000 1.037 121 Y CB 1.040 39.610 38.460 0.183 0.000 1.305 121 Y HN -0.332 nan 8.280 nan 0.000 0.463 122 V N 3.395 123.357 119.914 0.080 0.000 2.638 122 V HA 0.533 4.655 4.120 0.004 0.000 0.306 122 V C -0.702 175.382 176.094 -0.016 0.000 1.052 122 V CA -0.810 61.454 62.300 -0.061 0.000 0.885 122 V CB 1.872 33.748 31.823 0.090 0.000 0.999 122 V HN 0.748 nan 8.190 nan 0.000 0.424 123 I N 6.904 127.420 120.570 -0.091 0.000 2.493 123 I HA 0.377 4.549 4.170 0.004 0.000 0.279 123 I C -2.628 173.543 176.117 0.089 0.000 1.045 123 I CA -1.570 59.679 61.300 -0.085 0.000 1.106 123 I CB 2.593 40.495 38.000 -0.163 0.000 1.216 123 I HN 0.426 nan 8.210 nan 0.000 0.459 124 P HA 0.200 nan 4.420 nan 0.000 0.282 124 P C -0.327 177.126 177.300 0.256 0.000 1.259 124 P CA -0.370 62.888 63.100 0.264 0.000 0.826 124 P CB 1.050 33.005 31.700 0.425 0.000 1.064 125 T N -1.778 112.878 114.554 0.170 0.000 2.751 125 T HA 0.121 4.474 4.350 0.004 0.000 0.290 125 T C 1.389 176.309 174.700 0.365 0.000 0.919 125 T CA 0.050 62.281 62.100 0.218 0.000 1.136 125 T CB -0.809 68.028 68.868 -0.051 0.000 0.875 125 T HN 0.537 nan 8.240 nan 0.000 0.532 126 T N -0.166 114.650 114.554 0.436 0.000 2.978 126 T HA 0.147 4.500 4.350 0.004 0.000 0.262 126 T C 0.558 175.616 174.700 0.597 0.000 1.063 126 T CA 0.167 62.553 62.100 0.478 0.000 1.140 126 T CB 0.044 69.104 68.868 0.320 0.000 0.886 126 T HN 0.670 nan 8.240 nan 0.000 0.470 127 K N 0.493 121.176 120.400 0.472 0.000 2.616 127 K HA 0.181 4.504 4.320 0.004 0.000 0.255 127 K C -1.501 175.207 176.600 0.180 0.000 0.995 127 K CA -0.621 55.852 56.287 0.309 0.000 0.860 127 K CB 1.486 34.141 32.500 0.259 0.000 1.264 127 K HN 0.335 nan 8.250 nan 0.000 0.451 128 H N 1.865 121.008 119.070 0.121 0.000 2.748 128 H HA 0.220 4.778 4.556 0.004 0.000 0.288 128 H C 0.777 175.971 175.328 -0.224 0.000 1.539 128 H CA 0.006 56.022 56.048 -0.053 0.000 1.577 128 H CB 0.969 30.656 29.762 -0.125 0.000 1.721 128 H HN 0.670 nan 8.280 nan 0.000 0.869 129 H N 0.143 118.813 119.070 -0.666 0.000 2.457 129 H HA -0.129 4.429 4.556 0.004 0.000 0.297 129 H C 1.437 176.113 175.328 -1.087 0.000 1.092 129 H CA 1.403 56.721 56.048 -1.218 0.000 1.309 129 H CB -0.342 28.134 29.762 -2.143 0.000 1.382 129 H HN 0.582 nan 8.280 nan 0.000 0.535 130 D N -0.595 119.648 120.400 -0.262 0.000 2.371 130 D HA 0.006 4.648 4.640 0.004 0.000 0.221 130 D C 1.725 178.307 176.300 0.469 0.000 0.986 130 D CA 0.921 55.114 54.000 0.322 0.000 0.899 130 D CB -0.378 40.809 40.800 0.644 0.000 0.902 130 D HN 0.417 nan 8.370 nan 0.000 0.530 131 G N -0.331 108.676 108.800 0.345 0.000 2.176 131 G HA2 -0.290 3.672 3.960 0.004 0.000 0.253 131 G HA3 -0.290 3.672 3.960 0.004 0.000 0.253 131 G C -0.040 175.199 174.900 0.565 0.000 0.979 131 G CA 0.056 45.431 45.100 0.458 0.000 0.641 131 G HN 0.420 nan 8.290 nan 0.000 0.530 132 F N 2.552 122.698 119.950 0.327 0.000 2.472 132 F HA 0.539 5.068 4.527 0.003 0.000 0.364 132 F C 0.904 176.703 175.800 -0.002 0.000 1.090 132 F CA -0.713 57.224 58.000 -0.105 0.000 1.188 132 F CB 0.385 39.173 39.000 -0.353 0.000 1.105 132 F HN 0.197 nan 8.300 nan 0.000 0.536 133 C N 7.665 126.609 119.300 -0.594 0.000 2.307 133 C HA 0.293 4.756 4.460 0.004 0.000 0.340 133 C C 1.158 175.856 174.990 -0.486 0.000 1.275 133 C CA -1.014 57.767 59.018 -0.394 0.000 1.811 133 C CB 0.126 27.426 27.740 -0.733 0.000 2.372 133 C HN 0.738 nan 8.230 nan 0.000 0.531 134 L N 2.639 123.905 121.223 0.071 0.000 2.779 134 L HA 0.209 4.552 4.340 0.004 0.000 0.239 134 L C -0.042 177.006 176.870 0.297 0.000 1.245 134 L CA 0.232 55.138 54.840 0.111 0.000 1.064 134 L CB -0.992 41.198 42.059 0.219 0.000 1.350 134 L HN 0.893 nan 8.230 nan 0.000 0.455 135 W N -2.425 118.858 121.300 -0.027 0.000 2.988 135 W HA 0.607 5.274 4.660 0.010 0.000 0.355 135 W C 0.267 176.804 176.519 0.030 0.000 1.233 135 W CA -1.251 56.132 57.345 0.063 0.000 1.176 135 W CB 0.700 30.291 29.460 0.218 0.000 1.477 135 W HN -0.121 nan 8.180 nan 0.000 0.582 136 G N 1.892 110.750 108.800 0.097 0.000 3.284 136 G HA2 0.281 4.243 3.960 0.004 0.000 0.251 136 G HA3 0.281 4.243 3.960 0.004 0.000 0.251 136 G C -0.031 174.748 174.900 -0.202 0.000 0.913 136 G CA 0.160 45.214 45.100 -0.076 0.000 1.947 136 G HN 0.575 nan 8.290 nan 0.000 0.635 137 T N -0.143 114.010 114.554 -0.668 0.000 2.926 137 T HA 0.161 4.513 4.350 0.004 0.000 0.307 137 T C 1.564 176.078 174.700 -0.309 0.000 1.059 137 T CA -0.041 61.759 62.100 -0.499 0.000 1.122 137 T CB 0.458 68.856 68.868 -0.784 0.000 0.972 137 T HN 0.577 nan 8.240 nan 0.000 0.545 138 K N 2.899 123.057 120.400 -0.403 0.000 2.410 138 K HA 0.115 4.438 4.320 0.004 0.000 0.200 138 K C -0.099 176.213 176.600 -0.481 0.000 1.023 138 K CA 0.131 56.150 56.287 -0.446 0.000 1.149 138 K CB 0.185 32.411 32.500 -0.455 0.000 0.859 138 K HN 0.579 nan 8.250 nan 0.000 0.514 139 Y N 0.476 120.831 120.300 0.092 0.000 2.481 139 Y HA 0.252 4.804 4.550 0.003 0.000 0.247 139 Y C 0.244 176.329 175.900 0.308 0.000 1.151 139 Y CA -0.508 57.724 58.100 0.219 0.000 1.238 139 Y CB 1.319 39.936 38.460 0.263 0.000 1.179 139 Y HN 0.061 nan 8.280 nan 0.000 0.524 140 T N -0.832 113.875 114.554 0.255 0.000 3.012 140 T HA 0.188 4.540 4.350 0.004 0.000 0.330 140 T C -0.376 174.369 174.700 0.074 0.000 1.321 140 T CA -0.535 61.689 62.100 0.207 0.000 1.067 140 T CB 1.110 70.179 68.868 0.335 0.000 1.235 140 T HN -0.067 nan 8.240 nan 0.000 0.479 141 D N 1.901 122.355 120.400 0.090 0.000 2.363 141 D HA 0.079 4.721 4.640 0.004 0.000 0.220 141 D C 0.355 176.736 176.300 0.135 0.000 0.994 141 D CA 0.407 54.448 54.000 0.068 0.000 0.890 141 D CB 0.061 40.903 40.800 0.070 0.000 0.906 141 D HN 0.396 nan 8.370 nan 0.000 0.530 142 F N 2.829 122.771 119.950 -0.013 0.000 2.626 142 F HA 0.173 4.701 4.527 0.001 0.000 0.353 142 F C 0.011 175.669 175.800 -0.236 0.000 1.230 142 F CA -0.857 57.167 58.000 0.040 0.000 1.298 142 F CB -0.887 38.194 39.000 0.135 0.000 1.670 142 F HN -0.146 nan 8.300 nan 0.000 0.633 143 N N -1.464 116.956 118.700 -0.467 0.000 2.610 143 N HA 0.216 4.958 4.740 0.004 0.000 0.264 143 N C 0.316 175.468 175.510 -0.596 0.000 1.348 143 N CA -0.238 52.284 53.050 -0.879 0.000 0.819 143 N CB 0.849 38.990 38.487 -0.578 0.000 1.521 143 N HN -0.079 nan 8.380 nan 0.000 0.497 144 S N -0.715 114.640 115.700 -0.574 0.000 2.442 144 S HA -0.125 4.347 4.470 0.004 0.000 0.236 144 S C 1.366 175.897 174.600 -0.115 0.000 1.007 144 S CA 1.105 59.207 58.200 -0.162 0.000 0.965 144 S CB -0.618 62.495 63.200 -0.144 0.000 0.773 144 S HN 0.377 nan 8.310 nan 0.000 0.504 145 V N 1.728 121.566 119.914 -0.126 0.000 2.488 145 V HA -0.005 4.118 4.120 0.004 0.000 0.246 145 V C 2.602 178.665 176.094 -0.051 0.000 1.046 145 V CA 1.463 63.722 62.300 -0.068 0.000 1.053 145 V CB -0.444 31.348 31.823 -0.052 0.000 0.679 145 V HN 0.437 nan 8.190 nan 0.000 0.458 146 K N -0.505 119.860 120.400 -0.058 0.000 2.262 146 K HA 0.124 4.447 4.320 0.004 0.000 0.200 146 K C 1.383 177.992 176.600 0.014 0.000 1.049 146 K CA 0.392 56.668 56.287 -0.018 0.000 0.979 146 K CB 0.163 32.657 32.500 -0.011 0.000 0.773 146 K HN 0.335 nan 8.250 nan 0.000 0.474 147 R N -0.591 119.931 120.500 0.036 0.000 2.942 147 R HA 0.256 4.599 4.340 0.004 0.000 0.212 147 R C 1.946 178.254 176.300 0.014 0.000 1.562 147 R CA 0.095 56.240 56.100 0.075 0.000 0.941 147 R CB -1.250 29.169 30.300 0.199 0.000 2.365 147 R HN 0.074 nan 8.270 nan 0.000 0.524 148 G N 2.006 110.801 108.800 -0.007 0.000 2.631 148 G HA2 -0.235 3.728 3.960 0.004 0.000 0.219 148 G HA3 -0.235 3.728 3.960 0.004 0.000 0.219 148 G C -1.171 173.625 174.900 -0.173 0.000 1.214 148 G CA 0.987 46.029 45.100 -0.097 0.000 0.785 148 G HN 0.360 nan 8.290 nan 0.000 0.596 149 P HA 0.071 nan 4.420 nan 0.000 0.226 149 P C 0.306 177.515 177.300 -0.152 0.000 1.153 149 P CA 0.578 63.487 63.100 -0.318 0.000 0.777 149 P CB 0.212 31.596 31.700 -0.527 0.000 0.794 150 K N -0.601 119.738 120.400 -0.103 0.000 3.156 150 K HA -0.210 4.113 4.320 0.004 0.000 0.266 150 K C 0.120 176.699 176.600 -0.035 0.000 0.966 150 K CA 0.864 57.119 56.287 -0.052 0.000 0.719 150 K CB -1.726 30.753 32.500 -0.034 0.000 1.333 150 K HN 0.426 nan 8.250 nan 0.000 0.468 151 R N 0.375 120.846 120.500 -0.047 0.000 2.634 151 R HA 0.124 4.466 4.340 0.004 0.000 0.263 151 R C -1.716 174.591 176.300 0.011 0.000 1.060 151 R CA -0.698 55.401 56.100 -0.002 0.000 0.898 151 R CB 1.296 31.604 30.300 0.012 0.000 1.253 151 R HN 0.011 nan 8.270 nan 0.000 0.461 152 D N 4.685 125.135 120.400 0.083 0.000 2.483 152 D HA 0.134 4.776 4.640 0.004 0.000 0.220 152 D C 1.059 177.454 176.300 0.157 0.000 1.173 152 D CA -0.087 53.998 54.000 0.143 0.000 0.964 152 D CB 0.555 41.478 40.800 0.204 0.000 1.046 152 D HN 0.527 nan 8.370 nan 0.000 0.517 153 L N 2.554 123.830 121.223 0.088 0.000 2.017 153 L HA -0.159 4.183 4.340 0.004 0.000 0.208 153 L C 2.411 179.419 176.870 0.229 0.000 1.073 153 L CA 0.617 55.495 54.840 0.063 0.000 0.745 153 L CB -0.333 41.639 42.059 -0.145 0.000 0.894 153 L HN 0.270 nan 8.230 nan 0.000 0.432 154 V N 0.395 120.418 119.914 0.183 0.000 2.287 154 V HA -0.234 3.888 4.120 0.004 0.000 0.248 154 V C 2.623 178.576 176.094 -0.235 0.000 1.053 154 V CA 2.118 64.465 62.300 0.079 0.000 1.027 154 V CB -1.332 30.482 31.823 -0.015 0.000 0.646 154 V HN 0.582 nan 8.190 nan 0.000 0.447 155 G N -0.536 108.128 108.800 -0.226 0.000 2.402 155 G HA2 -0.225 3.738 3.960 0.004 0.000 0.216 155 G HA3 -0.225 3.738 3.960 0.004 0.000 0.216 155 G C 1.210 176.078 174.900 -0.052 0.000 1.162 155 G CA 1.002 46.008 45.100 -0.156 0.000 0.777 155 G HN 0.510 nan 8.290 nan 0.000 0.539 156 D N -0.112 120.338 120.400 0.083 0.000 2.149 156 D HA -0.049 4.594 4.640 0.004 0.000 0.201 156 D C 2.306 178.621 176.300 0.025 0.000 0.972 156 D CA 0.286 54.340 54.000 0.089 0.000 0.835 156 D CB -0.229 40.706 40.800 0.225 0.000 0.966 156 D HN 0.220 nan 8.370 nan 0.000 0.476 157 L N 0.674 121.994 121.223 0.161 0.000 2.093 157 L HA 0.034 4.376 4.340 0.004 0.000 0.208 157 L C 2.029 178.782 176.870 -0.195 0.000 1.085 157 L CA 1.358 56.277 54.840 0.132 0.000 0.755 157 L CB -0.740 41.597 42.059 0.464 0.000 0.904 157 L HN -0.027 nan 8.230 nan 0.000 0.435 158 A N -0.387 122.057 122.820 -0.627 0.000 1.883 158 A HA -0.292 4.030 4.320 0.004 0.000 0.217 158 A C 2.466 179.742 177.584 -0.513 0.000 1.186 158 A CA 2.136 53.410 52.037 -1.272 0.000 0.624 158 A CB -0.648 17.607 19.000 -1.241 0.000 0.822 158 A HN 0.508 nan 8.150 nan 0.000 0.444 159 K N -0.429 119.807 120.400 -0.273 0.000 2.026 159 K HA -0.078 4.244 4.320 0.004 0.000 0.208 159 K C 2.189 178.722 176.600 -0.111 0.000 1.048 159 K CA 1.296 57.500 56.287 -0.139 0.000 0.929 159 K CB -0.362 32.088 32.500 -0.083 0.000 0.713 159 K HN 0.345 nan 8.250 nan 0.000 0.439 160 A N 0.755 123.507 122.820 -0.113 0.000 1.902 160 A HA -0.099 4.224 4.320 0.004 0.000 0.217 160 A C 2.264 179.832 177.584 -0.027 0.000 1.181 160 A CA 1.591 53.577 52.037 -0.086 0.000 0.623 160 A CB -0.680 18.243 19.000 -0.129 0.000 0.818 160 A HN 0.189 nan 8.150 nan 0.000 0.443 161 V N -0.091 119.830 119.914 0.011 0.000 2.332 161 V HA -0.285 3.838 4.120 0.004 0.000 0.248 161 V C 2.664 178.793 176.094 0.059 0.000 1.055 161 V CA 2.396 64.760 62.300 0.107 0.000 1.038 161 V CB -0.774 31.192 31.823 0.237 0.000 0.651 161 V HN 0.537 nan 8.190 nan 0.000 0.450 162 R N -0.442 120.059 120.500 0.002 0.000 2.115 162 R HA -0.130 4.212 4.340 0.004 0.000 0.230 162 R C 2.292 178.585 176.300 -0.012 0.000 1.111 162 R CA 1.301 57.398 56.100 -0.004 0.000 0.976 162 R CB -0.233 30.050 30.300 -0.028 0.000 0.870 162 R HN 0.613 nan 8.270 nan 0.000 0.445 163 E N 0.323 120.510 120.200 -0.023 0.000 2.077 163 E HA -0.172 4.181 4.350 0.004 0.000 0.193 163 E C 1.737 178.329 176.600 -0.013 0.000 0.989 163 E CA 1.254 57.639 56.400 -0.024 0.000 0.800 163 E CB -0.061 29.616 29.700 -0.038 0.000 0.746 163 E HN 0.357 nan 8.360 nan 0.000 0.452 164 A N 0.038 122.857 122.820 -0.001 0.000 2.239 164 A HA 0.149 4.472 4.320 0.004 0.000 0.209 164 A C 1.711 179.304 177.584 0.015 0.000 1.171 164 A CA 0.962 53.005 52.037 0.010 0.000 0.768 164 A CB -0.400 18.617 19.000 0.029 0.000 0.790 164 A HN 0.370 nan 8.150 nan 0.000 0.478 165 G N -1.578 107.228 108.800 0.011 0.000 2.143 165 G HA2 -0.201 3.762 3.960 0.004 0.000 0.249 165 G HA3 -0.201 3.762 3.960 0.004 0.000 0.249 165 G C 0.026 174.931 174.900 0.008 0.000 0.981 165 G CA 0.345 45.447 45.100 0.003 0.000 0.665 165 G HN 0.456 nan 8.290 nan 0.000 0.528 166 L N 0.150 121.394 121.223 0.036 0.000 2.375 166 L HA 0.637 4.980 4.340 0.004 0.000 0.268 166 L C 1.108 178.009 176.870 0.052 0.000 1.058 166 L CA -1.293 53.579 54.840 0.054 0.000 0.803 166 L CB 0.773 42.893 42.059 0.101 0.000 1.212 166 L HN -0.013 nan 8.230 nan 0.000 0.451 167 R N 0.935 121.446 120.500 0.018 0.000 2.615 167 R HA 0.334 4.677 4.340 0.004 0.000 0.270 167 R C -1.008 175.408 176.300 0.193 0.000 1.081 167 R CA -0.225 55.846 56.100 -0.049 0.000 1.154 167 R CB 0.834 30.867 30.300 -0.446 0.000 1.063 167 R HN 0.365 nan 8.270 nan 0.000 0.519 168 F N -0.047 119.930 119.950 0.045 0.000 2.518 168 F HA 0.532 5.061 4.527 0.003 0.000 0.323 168 F C -0.135 175.786 175.800 0.202 0.000 1.129 168 F CA -0.429 57.651 58.000 0.133 0.000 0.920 168 F CB 1.724 40.784 39.000 0.101 0.000 1.160 168 F HN 0.566 nan 8.300 nan 0.000 0.440 169 G N 3.184 111.754 108.800 -0.383 0.000 2.932 169 G HA2 0.657 4.620 3.960 0.004 0.000 0.283 169 G HA3 0.657 4.620 3.960 0.004 0.000 0.283 169 G C -1.632 172.947 174.900 -0.533 0.000 1.336 169 G CA -0.631 44.345 45.100 -0.207 0.000 1.056 169 G HN 1.065 nan 8.290 nan 0.000 0.522 170 V N -2.483 117.368 119.914 -0.105 0.000 2.709 170 V HA 0.680 4.802 4.120 0.004 0.000 0.308 170 V C -1.242 174.995 176.094 0.239 0.000 1.062 170 V CA -1.308 60.988 62.300 -0.008 0.000 0.901 170 V CB 1.258 33.090 31.823 0.015 0.000 1.003 170 V HN 0.780 nan 8.190 nan 0.000 0.425 171 Y N 4.930 125.339 120.300 0.183 0.000 2.313 171 Y HA 0.718 5.270 4.550 0.004 0.000 0.332 171 Y C -1.165 174.920 175.900 0.308 0.000 1.071 171 Y CA -0.742 57.535 58.100 0.295 0.000 1.169 171 Y CB 1.481 40.075 38.460 0.223 0.000 1.192 171 Y HN 0.856 nan 8.280 nan 0.000 0.487 172 Y N 4.213 124.213 120.300 -0.501 0.000 2.406 172 Y HA 0.354 4.906 4.550 0.003 0.000 0.340 172 Y C -0.667 174.877 175.900 -0.593 0.000 0.975 172 Y CA -0.929 56.981 58.100 -0.318 0.000 1.056 172 Y CB 1.861 40.300 38.460 -0.036 0.000 1.210 172 Y HN 0.590 nan 8.280 nan 0.000 0.448 173 S N 4.162 119.373 115.700 -0.815 0.000 3.036 173 S HA 0.243 4.715 4.470 0.004 0.000 0.301 173 S C 1.064 175.398 174.600 -0.443 0.000 1.205 173 S CA 0.371 58.268 58.200 -0.505 0.000 0.999 173 S CB -0.546 62.461 63.200 -0.321 0.000 1.337 173 S HN 1.061 nan 8.310 nan 0.000 0.515 174 G N 3.366 112.095 108.800 -0.118 0.000 2.394 174 G HA2 -0.010 3.953 3.960 0.004 0.000 0.215 174 G HA3 -0.010 3.953 3.960 0.004 0.000 0.215 174 G C 1.266 176.104 174.900 -0.102 0.000 1.165 174 G CA 0.537 45.612 45.100 -0.040 0.000 0.784 174 G HN 0.734 nan 8.290 nan 0.000 0.535 175 G N -0.763 107.984 108.800 -0.087 0.000 2.551 175 G HA2 0.299 4.262 3.960 0.004 0.000 0.216 175 G HA3 0.299 4.262 3.960 0.004 0.000 0.216 175 G C 0.098 174.868 174.900 -0.217 0.000 1.137 175 G CA 0.234 45.267 45.100 -0.110 0.000 0.798 175 G HN 0.288 nan 8.290 nan 0.000 0.536 176 L N 0.591 121.647 121.223 -0.278 0.000 2.385 176 L HA 0.603 4.946 4.340 0.004 0.000 0.273 176 L C -1.821 174.788 176.870 -0.435 0.000 0.990 176 L CA -1.039 53.531 54.840 -0.450 0.000 0.821 176 L CB 2.484 44.072 42.059 -0.784 0.000 1.279 176 L HN -0.093 nan 8.230 nan 0.000 0.412 177 D N 2.772 122.904 120.400 -0.447 0.000 2.613 177 D HA 0.135 4.778 4.640 0.004 0.000 0.230 177 D C -0.344 175.961 176.300 0.008 0.000 1.365 177 D CA -0.229 53.645 54.000 -0.209 0.000 0.976 177 D CB 0.935 41.770 40.800 0.058 0.000 1.415 177 D HN 0.388 nan 8.370 nan 0.000 0.589 178 W N 3.116 124.450 121.300 0.057 0.000 3.180 178 W HA 0.108 4.769 4.660 0.002 0.000 0.254 178 W C 1.541 178.074 176.519 0.023 0.000 1.318 178 W CA -0.253 57.092 57.345 0.000 0.000 1.608 178 W CB -0.153 29.275 29.460 -0.053 0.000 1.124 178 W HN 0.332 nan 8.180 nan 0.000 0.694 179 R N -0.411 120.243 120.500 0.257 0.000 2.275 179 R HA -0.007 4.336 4.340 0.004 0.000 0.199 179 R C 0.805 176.984 176.300 -0.202 0.000 0.989 179 R CA 0.674 56.768 56.100 -0.010 0.000 1.016 179 R CB -0.692 29.543 30.300 -0.109 0.000 0.918 179 R HN 0.193 nan 8.270 nan 0.000 0.473 180 F N 0.182 120.113 119.950 -0.032 0.000 2.653 180 F HA 0.134 4.665 4.527 0.007 0.000 0.304 180 F C 0.855 176.617 175.800 -0.064 0.000 1.092 180 F CA -0.174 57.782 58.000 -0.074 0.000 1.279 180 F CB 0.549 39.455 39.000 -0.157 0.000 1.044 180 F HN -0.190 nan 8.300 nan 0.000 0.564 181 T N -4.105 110.522 114.554 0.122 0.000 2.896 181 T HA 0.454 4.807 4.350 0.004 0.000 0.297 181 T C 0.617 175.325 174.700 0.014 0.000 1.108 181 T CA 0.044 62.179 62.100 0.058 0.000 1.004 181 T CB 2.086 70.990 68.868 0.059 0.000 1.159 181 T HN 0.014 nan 8.240 nan 0.000 0.499 182 T N -1.846 112.696 114.554 -0.021 0.000 3.056 182 T HA 0.284 4.636 4.350 0.004 0.000 0.243 182 T C 0.511 175.159 174.700 -0.086 0.000 0.995 182 T CA 0.081 62.152 62.100 -0.048 0.000 1.091 182 T CB -0.251 68.597 68.868 -0.032 0.000 0.990 182 T HN 0.626 nan 8.240 nan 0.000 0.464 183 E N 4.226 124.380 120.200 -0.077 0.000 2.338 183 E HA 0.391 4.743 4.350 0.004 0.000 0.272 183 E C -2.413 174.081 176.600 -0.177 0.000 1.029 183 E CA -2.246 54.095 56.400 -0.097 0.000 0.872 183 E CB 0.819 30.492 29.700 -0.045 0.000 1.015 183 E HN 0.302 nan 8.360 nan 0.000 0.417 184 P HA 0.233 nan 4.420 nan 0.000 0.281 184 P C -0.563 176.558 177.300 -0.298 0.000 1.264 184 P CA -0.536 62.374 63.100 -0.317 0.000 0.824 184 P CB 0.781 32.300 31.700 -0.302 0.000 1.092 185 I N 2.638 123.002 120.570 -0.343 0.000 2.379 185 I HA 0.170 4.343 4.170 0.004 0.000 0.290 185 I C 1.732 177.488 176.117 -0.601 0.000 1.063 185 I CA 0.214 61.243 61.300 -0.452 0.000 1.351 185 I CB 0.124 37.835 38.000 -0.482 0.000 1.410 185 I HN 0.420 nan 8.210 nan 0.000 0.505 186 R N 4.340 124.511 120.500 -0.548 0.000 2.221 186 R HA 0.179 4.521 4.340 0.004 0.000 0.195 186 R C -0.525 175.247 176.300 -0.879 0.000 0.956 186 R CA 0.488 56.097 56.100 -0.819 0.000 1.064 186 R CB 0.553 30.517 30.300 -0.561 0.000 1.049 186 R HN 0.441 nan 8.270 nan 0.000 0.534 187 Y N -1.132 119.040 120.300 -0.212 0.000 2.581 187 Y HA 0.283 4.836 4.550 0.004 0.000 0.345 187 Y C -1.909 173.952 175.900 -0.065 0.000 1.036 187 Y CA -2.769 55.351 58.100 0.034 0.000 1.042 187 Y CB 1.572 40.092 38.460 0.101 0.000 1.289 187 Y HN -0.216 nan 8.280 nan 0.000 0.471 188 P HA -0.161 nan 4.420 nan 0.000 0.217 188 P C 0.545 177.898 177.300 0.088 0.000 1.148 188 P CA 1.706 64.930 63.100 0.206 0.000 0.828 188 P CB 0.377 32.203 31.700 0.210 0.000 0.783 189 E N -0.698 119.573 120.200 0.119 0.000 2.204 189 E HA -0.156 4.196 4.350 0.004 0.000 0.194 189 E C 1.598 178.230 176.600 0.054 0.000 0.989 189 E CA 0.915 57.376 56.400 0.102 0.000 0.824 189 E CB -0.854 28.920 29.700 0.123 0.000 0.756 189 E HN 0.300 nan 8.360 nan 0.000 0.477 190 D N 0.350 120.715 120.400 -0.058 0.000 2.182 190 D HA -0.141 4.501 4.640 0.004 0.000 0.201 190 D C 1.707 177.710 176.300 -0.495 0.000 0.986 190 D CA 0.745 54.500 54.000 -0.407 0.000 0.847 190 D CB -0.111 40.486 40.800 -0.340 0.000 0.942 190 D HN 0.241 nan 8.370 nan 0.000 0.467 191 L N 0.988 122.071 121.223 -0.232 0.000 2.353 191 L HA -0.128 4.214 4.340 0.004 0.000 0.220 191 L C 2.291 179.099 176.870 -0.103 0.000 1.133 191 L CA 0.957 55.708 54.840 -0.147 0.000 0.798 191 L CB -0.413 41.624 42.059 -0.038 0.000 0.922 191 L HN 0.050 nan 8.230 nan 0.000 0.445 192 S N -0.833 114.836 115.700 -0.052 0.000 2.527 192 S HA -0.113 4.359 4.470 0.004 0.000 0.222 192 S C 1.401 176.074 174.600 0.121 0.000 0.985 192 S CA 0.594 58.825 58.200 0.051 0.000 0.921 192 S CB -0.145 63.121 63.200 0.110 0.000 0.772 192 S HN 0.677 nan 8.310 nan 0.000 0.529 193 Y N -0.888 119.401 120.300 -0.017 0.000 2.460 193 Y HA 0.541 5.093 4.550 0.004 0.000 0.276 193 Y C 0.431 176.312 175.900 -0.032 0.000 1.119 193 Y CA -1.081 57.004 58.100 -0.024 0.000 1.181 193 Y CB 0.160 38.609 38.460 -0.018 0.000 1.304 193 Y HN 0.112 nan 8.280 nan 0.000 0.536 194 I N 4.758 125.036 120.570 -0.486 0.000 2.268 194 I HA 0.262 4.434 4.170 0.004 0.000 0.298 194 I C -0.334 175.686 176.117 -0.162 0.000 1.185 194 I CA 0.196 61.320 61.300 -0.292 0.000 1.548 194 I CB -0.407 37.362 38.000 -0.385 0.000 1.492 194 I HN 0.187 nan 8.210 nan 0.000 0.711 195 R N 4.130 124.563 120.500 -0.111 0.000 2.855 195 R HA 0.406 4.749 4.340 0.004 0.000 0.266 195 R C -2.023 174.180 176.300 -0.161 0.000 1.034 195 R CA -1.742 54.267 56.100 -0.151 0.000 0.944 195 R CB 0.713 30.923 30.300 -0.149 0.000 1.219 195 R HN -0.086 nan 8.270 nan 0.000 0.474 196 P HA -0.108 nan 4.420 nan 0.000 0.215 196 P C -0.161 177.054 177.300 -0.141 0.000 1.153 196 P CA 1.138 64.063 63.100 -0.291 0.000 0.853 196 P CB 0.251 31.421 31.700 -0.883 0.000 0.788 197 N N -3.188 115.422 118.700 -0.151 0.000 2.895 197 N HA -0.132 4.611 4.740 0.004 0.000 0.237 197 N C -0.029 175.409 175.510 -0.119 0.000 0.934 197 N CA 1.892 54.880 53.050 -0.103 0.000 0.984 197 N CB -2.378 36.072 38.487 -0.061 0.000 1.089 197 N HN 0.367 nan 8.380 nan 0.000 0.604 198 T N -2.717 111.802 114.554 -0.059 0.000 2.922 198 T HA 0.447 4.800 4.350 0.004 0.000 0.285 198 T C 1.274 175.953 174.700 -0.036 0.000 1.005 198 T CA -0.583 61.505 62.100 -0.022 0.000 1.061 198 T CB 0.907 69.840 68.868 0.108 0.000 1.007 198 T HN 0.055 nan 8.240 nan 0.000 0.502 199 Y N 0.326 120.661 120.300 0.057 0.000 2.207 199 Y HA -0.108 4.444 4.550 0.003 0.000 0.287 199 Y C 2.713 178.640 175.900 0.044 0.000 1.156 199 Y CA 1.757 59.882 58.100 0.041 0.000 1.182 199 Y CB -0.435 38.043 38.460 0.030 0.000 0.979 199 Y HN 0.877 nan 8.280 nan 0.000 0.521 200 E N -0.532 119.805 120.200 0.227 0.000 2.070 200 E HA -0.335 4.018 4.350 0.004 0.000 0.197 200 E C 2.018 178.705 176.600 0.144 0.000 1.004 200 E CA 1.719 58.230 56.400 0.185 0.000 0.805 200 E CB -0.459 29.368 29.700 0.212 0.000 0.744 200 E HN 0.595 nan 8.360 nan 0.000 0.451 201 Y N 0.407 120.674 120.300 -0.054 0.000 2.242 201 Y HA -0.111 4.441 4.550 0.002 0.000 0.291 201 Y C 1.979 177.803 175.900 -0.127 0.000 1.137 201 Y CA 1.401 59.337 58.100 -0.273 0.000 1.181 201 Y CB -0.499 37.603 38.460 -0.596 0.000 0.989 201 Y HN 0.146 nan 8.280 nan 0.000 0.527 202 A N 0.250 122.979 122.820 -0.152 0.000 1.883 202 A HA -0.211 4.111 4.320 0.004 0.000 0.217 202 A C 1.970 179.508 177.584 -0.076 0.000 1.186 202 A CA 2.076 54.016 52.037 -0.162 0.000 0.624 202 A CB -0.905 18.096 19.000 0.003 0.000 0.822 202 A HN 0.508 nan 8.150 nan 0.000 0.444 203 D N -1.650 118.749 120.400 -0.001 0.000 2.123 203 D HA -0.177 4.466 4.640 0.004 0.000 0.196 203 D C 1.688 178.001 176.300 0.022 0.000 0.992 203 D CA 1.661 55.681 54.000 0.032 0.000 0.833 203 D CB -0.518 40.308 40.800 0.043 0.000 0.954 203 D HN 0.595 nan 8.370 nan 0.000 0.455 204 Y N 1.470 121.662 120.300 -0.179 0.000 2.181 204 Y HA -0.183 4.369 4.550 0.003 0.000 0.288 204 Y C 2.238 178.016 175.900 -0.205 0.000 1.146 204 Y CA 1.721 59.708 58.100 -0.188 0.000 1.164 204 Y CB -0.425 37.949 38.460 -0.144 0.000 0.982 204 Y HN -0.045 nan 8.280 nan 0.000 0.515 205 A N -0.889 121.681 122.820 -0.415 0.000 1.929 205 A HA -0.181 4.141 4.320 0.004 0.000 0.216 205 A C 2.143 179.742 177.584 0.025 0.000 1.176 205 A CA 1.362 53.189 52.037 -0.351 0.000 0.628 205 A CB -1.496 17.038 19.000 -0.777 0.000 0.816 205 A HN 0.700 nan 8.150 nan 0.000 0.444 206 Y N 0.964 121.301 120.300 0.061 0.000 2.097 206 Y HA -0.249 4.302 4.550 0.003 0.000 0.282 206 Y C 2.228 178.070 175.900 -0.098 0.000 1.152 206 Y CA 2.442 60.605 58.100 0.106 0.000 1.136 206 Y CB -0.294 38.204 38.460 0.064 0.000 0.975 206 Y HN 0.258 nan 8.280 nan 0.000 0.498 207 K N -0.099 120.223 120.400 -0.130 0.000 2.063 207 K HA -0.232 4.090 4.320 0.004 0.000 0.208 207 K C 2.216 178.653 176.600 -0.272 0.000 1.048 207 K CA 2.010 58.078 56.287 -0.365 0.000 0.928 207 K CB -0.242 31.787 32.500 -0.785 0.000 0.713 207 K HN 0.501 nan 8.250 nan 0.000 0.442 208 Q N 0.158 119.804 119.800 -0.256 0.000 2.079 208 Q HA -0.110 4.233 4.340 0.004 0.000 0.200 208 Q C 2.204 178.111 176.000 -0.155 0.000 0.974 208 Q CA 1.302 57.091 55.803 -0.025 0.000 0.840 208 Q CB 0.060 28.756 28.738 -0.070 0.000 0.898 208 Q HN 0.148 nan 8.270 nan 0.000 0.430 209 V N 0.755 120.451 119.914 -0.365 0.000 2.453 209 V HA -0.226 3.896 4.120 0.004 0.000 0.247 209 V C 2.278 178.220 176.094 -0.254 0.000 1.048 209 V CA 1.105 63.205 62.300 -0.334 0.000 1.049 209 V CB -0.389 31.293 31.823 -0.236 0.000 0.672 209 V HN 0.384 nan 8.190 nan 0.000 0.457 210 M N -0.223 119.177 119.600 -0.333 0.000 2.108 210 M HA -0.205 4.277 4.480 0.004 0.000 0.261 210 M C 2.209 178.446 176.300 -0.105 0.000 1.066 210 M CA 1.786 56.901 55.300 -0.309 0.000 1.107 210 M CB -1.058 31.212 32.600 -0.550 0.000 1.356 210 M HN 0.492 nan 8.290 nan 0.000 0.406 211 E N 0.379 120.562 120.200 -0.027 0.000 2.077 211 E HA -0.161 4.191 4.350 0.004 0.000 0.193 211 E C 2.154 178.728 176.600 -0.043 0.000 0.989 211 E CA 0.844 57.295 56.400 0.086 0.000 0.800 211 E CB 0.030 29.937 29.700 0.345 0.000 0.746 211 E HN 0.451 nan 8.360 nan 0.000 0.452 212 L N 0.257 121.400 121.223 -0.134 0.000 2.046 212 L HA -0.197 4.146 4.340 0.004 0.000 0.208 212 L C 2.535 179.379 176.870 -0.045 0.000 1.077 212 L CA 0.792 55.522 54.840 -0.184 0.000 0.747 212 L CB -0.409 41.496 42.059 -0.258 0.000 0.896 212 L HN 0.113 nan 8.230 nan 0.000 0.432 213 V N -0.124 119.778 119.914 -0.021 0.000 2.261 213 V HA -0.305 3.818 4.120 0.004 0.000 0.246 213 V C 2.131 178.273 176.094 0.079 0.000 1.047 213 V CA 2.058 64.410 62.300 0.087 0.000 1.015 213 V CB -0.534 31.380 31.823 0.152 0.000 0.642 213 V HN 0.438 nan 8.190 nan 0.000 0.446 214 D N -0.214 120.219 120.400 0.056 0.000 2.144 214 D HA -0.121 4.521 4.640 0.004 0.000 0.199 214 D C 1.946 178.190 176.300 -0.093 0.000 0.984 214 D CA 1.017 55.035 54.000 0.029 0.000 0.834 214 D CB -0.184 40.653 40.800 0.060 0.000 0.955 214 D HN 0.225 nan 8.370 nan 0.000 0.465 215 L N -0.697 120.370 121.223 -0.261 0.000 2.068 215 L HA -0.093 4.250 4.340 0.004 0.000 0.204 215 L C 1.599 178.113 176.870 -0.594 0.000 1.076 215 L CA 1.574 56.058 54.840 -0.593 0.000 0.753 215 L CB -0.741 40.616 42.059 -1.170 0.000 0.910 215 L HN 0.113 nan 8.230 nan 0.000 0.439 216 Y N -2.821 117.502 120.300 0.039 0.000 2.430 216 Y HA 0.365 4.917 4.550 0.003 0.000 0.254 216 Y C 0.726 176.686 175.900 0.101 0.000 1.088 216 Y CA -1.527 56.616 58.100 0.071 0.000 1.267 216 Y CB 0.068 38.608 38.460 0.133 0.000 1.204 216 Y HN -0.170 nan 8.280 nan 0.000 0.515 217 L N 2.069 123.409 121.223 0.195 0.000 3.879 217 L HA -0.199 4.144 4.340 0.004 0.000 0.481 217 L C -2.821 174.203 176.870 0.257 0.000 1.232 217 L CA -0.573 54.378 54.840 0.185 0.000 0.736 217 L CB -1.192 40.880 42.059 0.023 0.000 1.511 217 L HN -0.032 nan 8.230 nan 0.000 0.830 218 P HA 0.134 nan 4.420 nan 0.000 0.269 218 P C 0.475 178.100 177.300 0.542 0.000 1.215 218 P CA -0.070 63.276 63.100 0.410 0.000 0.780 218 P CB 0.502 32.367 31.700 0.275 0.000 0.898 219 D N -0.284 120.396 120.400 0.467 0.000 2.289 219 D HA 0.026 4.669 4.640 0.004 0.000 0.207 219 D C 0.240 176.929 176.300 0.649 0.000 0.966 219 D CA 1.109 55.458 54.000 0.581 0.000 0.868 219 D CB 0.317 41.272 40.800 0.257 0.000 0.943 219 D HN 0.096 nan 8.370 nan 0.000 0.514 220 V N 1.501 121.718 119.914 0.504 0.000 2.760 220 V HA 0.236 4.359 4.120 0.004 0.000 0.309 220 V C -0.789 175.499 176.094 0.324 0.000 1.077 220 V CA -0.867 61.711 62.300 0.463 0.000 0.910 220 V CB 2.824 34.948 31.823 0.501 0.000 1.008 220 V HN -0.152 nan 8.190 nan 0.000 0.424 221 L N 3.709 125.077 121.223 0.240 0.000 2.277 221 L HA 0.450 4.793 4.340 0.004 0.000 0.284 221 L C -0.926 176.164 176.870 0.366 0.000 1.028 221 L CA -0.204 54.756 54.840 0.201 0.000 0.835 221 L CB 0.828 42.878 42.059 -0.015 0.000 1.215 221 L HN 0.805 nan 8.230 nan 0.000 0.425 222 W N 4.858 126.254 121.300 0.159 0.000 2.299 222 W HA 0.371 5.033 4.660 0.003 0.000 0.319 222 W C 0.280 176.709 176.519 -0.149 0.000 1.008 222 W CA -0.492 56.924 57.345 0.119 0.000 1.384 222 W CB 1.030 30.643 29.460 0.254 0.000 1.220 222 W HN 0.515 nan 8.180 nan 0.000 0.402 223 N N 3.002 121.474 118.700 -0.381 0.000 2.509 223 N HA 0.670 5.412 4.740 0.004 0.000 0.287 223 N C -0.199 175.129 175.510 -0.305 0.000 1.121 223 N CA -0.150 52.523 53.050 -0.629 0.000 0.977 223 N CB 1.208 38.725 38.487 -1.617 0.000 1.167 223 N HN 0.411 nan 8.380 nan 0.000 0.476 224 G N 1.768 110.460 108.800 -0.181 0.000 2.452 224 G HA2 0.514 4.477 3.960 0.004 0.000 0.324 224 G HA3 0.514 4.477 3.960 0.004 0.000 0.324 224 G C -0.113 174.835 174.900 0.079 0.000 1.214 224 G CA -0.480 44.722 45.100 0.169 0.000 0.947 224 G HN 0.680 nan 8.290 nan 0.000 0.478 225 M N -0.326 119.352 119.600 0.130 0.000 2.751 225 M HA -0.166 4.317 4.480 0.004 0.000 0.199 225 M C 0.930 177.245 176.300 0.024 0.000 0.550 225 M CA 1.192 56.535 55.300 0.073 0.000 0.640 225 M CB -2.268 30.339 32.600 0.011 0.000 2.351 225 M HN 2.433 nan 8.290 nan 0.000 0.613 226 G N -0.509 108.303 108.800 0.020 0.000 2.781 226 G HA2 -0.187 3.775 3.960 0.004 0.000 0.683 226 G HA3 -0.187 3.775 3.960 0.004 0.000 0.683 226 G C -0.766 174.244 174.900 0.184 0.000 1.390 226 G CA -0.169 44.983 45.100 0.085 0.000 0.850 226 G HN 0.657 nan 8.290 nan 0.000 0.557 227 W N 1.953 123.300 121.300 0.077 0.000 2.520 227 W HA 0.530 5.193 4.660 0.004 0.000 0.323 227 W C -1.846 174.749 176.519 0.126 0.000 1.062 227 W CA -1.866 55.566 57.345 0.146 0.000 1.215 227 W CB 1.968 31.595 29.460 0.277 0.000 1.340 227 W HN 0.581 nan 8.180 nan 0.000 0.516 228 P HA -0.138 nan 4.420 nan 0.000 0.261 228 P C 0.424 177.749 177.300 0.042 0.000 1.173 228 P CA 0.758 63.794 63.100 -0.108 0.000 0.760 228 P CB 0.869 32.473 31.700 -0.160 0.000 0.783 229 E N 3.377 123.604 120.200 0.044 0.000 2.130 229 E HA -0.222 4.130 4.350 0.004 0.000 0.196 229 E C 1.433 178.087 176.600 0.090 0.000 0.998 229 E CA 1.782 58.230 56.400 0.079 0.000 0.806 229 E CB -0.270 29.452 29.700 0.037 0.000 0.738 229 E HN 0.409 nan 8.360 nan 0.000 0.459 230 K N -1.538 118.880 120.400 0.029 0.000 2.288 230 K HA 0.028 4.350 4.320 0.004 0.000 0.201 230 K C 1.721 178.408 176.600 0.145 0.000 1.048 230 K CA 0.955 57.269 56.287 0.044 0.000 0.956 230 K CB 0.100 32.524 32.500 -0.127 0.000 0.746 230 K HN 0.177 nan 8.250 nan 0.000 0.461 231 G N 0.477 109.396 108.800 0.199 0.000 3.088 231 G HA2 -0.043 3.920 3.960 0.004 0.000 0.217 231 G HA3 -0.043 3.920 3.960 0.004 0.000 0.217 231 G C 0.949 176.161 174.900 0.520 0.000 1.159 231 G CA -0.216 45.107 45.100 0.372 0.000 0.760 231 G HN 0.094 nan 8.290 nan 0.000 0.550 232 K N 0.530 121.186 120.400 0.428 0.000 2.057 232 K HA -0.060 4.263 4.320 0.004 0.000 0.207 232 K C 2.075 178.817 176.600 0.236 0.000 1.049 232 K CA 1.022 57.520 56.287 0.352 0.000 0.931 232 K CB 0.065 32.730 32.500 0.275 0.000 0.714 232 K HN 0.072 nan 8.250 nan 0.000 0.440 233 E N 1.021 121.342 120.200 0.201 0.000 2.338 233 E HA -0.153 4.199 4.350 0.004 0.000 0.197 233 E C 1.238 177.825 176.600 -0.022 0.000 1.007 233 E CA 0.921 57.384 56.400 0.105 0.000 0.849 233 E CB -0.101 29.657 29.700 0.096 0.000 0.774 233 E HN 0.294 nan 8.360 nan 0.000 0.506 234 D N 0.438 120.876 120.400 0.062 0.000 2.178 234 D HA -0.099 4.543 4.640 0.004 0.000 0.202 234 D C 2.021 178.262 176.300 -0.098 0.000 0.974 234 D CA 0.469 54.514 54.000 0.074 0.000 0.841 234 D CB -0.209 40.642 40.800 0.085 0.000 0.953 234 D HN 0.211 nan 8.370 nan 0.000 0.478 235 L N 0.885 121.902 121.223 -0.343 0.000 2.191 235 L HA -0.144 4.198 4.340 0.004 0.000 0.212 235 L C 2.342 178.597 176.870 -1.026 0.000 1.103 235 L CA 0.997 55.313 54.840 -0.873 0.000 0.769 235 L CB -0.477 40.901 42.059 -1.134 0.000 0.908 235 L HN 0.162 nan 8.230 nan 0.000 0.438 236 K N -0.478 119.388 120.400 -0.889 0.000 2.148 236 K HA -0.181 4.142 4.320 0.004 0.000 0.204 236 K C 1.871 178.051 176.600 -0.700 0.000 1.050 236 K CA 1.335 56.975 56.287 -1.078 0.000 0.942 236 K CB -0.449 31.016 32.500 -1.725 0.000 0.724 236 K HN 0.162 nan 8.250 nan 0.000 0.446 237 Y N 1.548 121.635 120.300 -0.355 0.000 2.220 237 Y HA -0.054 4.499 4.550 0.005 0.000 0.291 237 Y C 2.356 178.184 175.900 -0.121 0.000 1.129 237 Y CA 0.650 58.644 58.100 -0.177 0.000 1.161 237 Y CB -0.535 37.857 38.460 -0.114 0.000 0.997 237 Y HN -0.005 nan 8.280 nan 0.000 0.522 238 L N -1.354 119.822 121.223 -0.078 0.000 2.056 238 L HA -0.198 4.144 4.340 0.004 0.000 0.207 238 L C 1.958 178.806 176.870 -0.037 0.000 1.078 238 L CA 1.320 56.081 54.840 -0.131 0.000 0.749 238 L CB -0.357 41.500 42.059 -0.336 0.000 0.901 238 L HN 0.047 nan 8.230 nan 0.000 0.433 239 F N 0.269 120.006 119.950 -0.354 0.000 2.113 239 F HA -0.086 4.444 4.527 0.004 0.000 0.297 239 F C 2.699 178.197 175.800 -0.502 0.000 1.103 239 F CA 0.661 58.310 58.000 -0.585 0.000 1.248 239 F CB -1.678 36.973 39.000 -0.582 0.000 0.999 239 F HN 0.175 nan 8.300 nan 0.000 0.475 240 A N -0.549 122.254 122.820 -0.028 0.000 1.883 240 A HA -0.296 4.027 4.320 0.004 0.000 0.217 240 A C 2.207 179.879 177.584 0.148 0.000 1.186 240 A CA 1.767 53.853 52.037 0.082 0.000 0.624 240 A CB -1.713 17.334 19.000 0.078 0.000 0.822 240 A HN 0.450 nan 8.150 nan 0.000 0.444 241 Y N -1.449 118.868 120.300 0.029 0.000 2.114 241 Y HA -0.320 4.232 4.550 0.005 0.000 0.282 241 Y C 2.333 178.279 175.900 0.076 0.000 1.165 241 Y CA 2.499 60.630 58.100 0.053 0.000 1.148 241 Y CB -0.486 37.994 38.460 0.033 0.000 0.972 241 Y HN 0.456 nan 8.280 nan 0.000 0.504 242 Y N -0.398 119.904 120.300 0.003 0.000 2.114 242 Y HA -0.302 4.251 4.550 0.004 0.000 0.284 242 Y C 1.994 177.859 175.900 -0.059 0.000 1.143 242 Y CA 1.884 59.925 58.100 -0.098 0.000 1.135 242 Y CB -1.191 37.126 38.460 -0.238 0.000 0.980 242 Y HN 0.204 nan 8.280 nan 0.000 0.499 243 Y N 0.306 120.486 120.300 -0.200 0.000 2.352 243 Y HA -0.161 4.392 4.550 0.005 0.000 0.292 243 Y C 2.251 178.165 175.900 0.023 0.000 1.136 243 Y CA 1.141 59.058 58.100 -0.306 0.000 1.227 243 Y CB -0.991 37.108 38.460 -0.602 0.000 0.991 243 Y HN 0.235 nan 8.280 nan 0.000 0.545 244 N N 0.084 118.909 118.700 0.208 0.000 2.396 244 N HA -0.085 4.658 4.740 0.004 0.000 0.180 244 N C 1.459 176.982 175.510 0.022 0.000 1.028 244 N CA 0.921 54.054 53.050 0.138 0.000 0.893 244 N CB -0.073 38.468 38.487 0.090 0.000 0.967 244 N HN 0.410 nan 8.380 nan 0.000 0.440 245 K N -0.904 119.467 120.400 -0.048 0.000 2.211 245 K HA 0.004 4.327 4.320 0.004 0.000 0.201 245 K C 0.060 176.697 176.600 0.061 0.000 1.052 245 K CA 0.562 56.819 56.287 -0.050 0.000 0.973 245 K CB 0.256 32.677 32.500 -0.133 0.000 0.766 245 K HN 0.092 nan 8.250 nan 0.000 0.466 246 H N -0.104 118.899 119.070 -0.112 0.000 2.699 246 H HA 0.201 4.759 4.556 0.004 0.000 0.256 246 H C -2.630 172.651 175.328 -0.079 0.000 1.376 246 H CA -2.348 53.634 56.048 -0.111 0.000 1.549 246 H CB 1.048 30.709 29.762 -0.168 0.000 1.686 246 H HN -0.143 nan 8.280 nan 0.000 0.550 247 P HA -0.083 nan 4.420 nan 0.000 0.222 247 P C 0.723 178.012 177.300 -0.019 0.000 1.147 247 P CA 1.058 64.206 63.100 0.080 0.000 0.790 247 P CB 0.446 32.246 31.700 0.167 0.000 0.780 248 E N -0.365 119.700 120.200 -0.225 0.000 2.502 248 E HA 0.095 4.447 4.350 0.004 0.000 0.194 248 E C 1.275 177.804 176.600 -0.119 0.000 1.062 248 E CA -0.279 56.072 56.400 -0.082 0.000 0.867 248 E CB -0.274 29.478 29.700 0.087 0.000 0.888 248 E HN 0.208 nan 8.360 nan 0.000 0.510 249 G N 1.176 109.617 108.800 -0.599 0.000 2.664 249 G HA2 0.210 4.173 3.960 0.004 0.000 0.242 249 G HA3 0.210 4.173 3.960 0.004 0.000 0.242 249 G C -0.086 174.989 174.900 0.292 0.000 1.225 249 G CA -0.026 44.984 45.100 -0.150 0.000 0.849 249 G HN 0.168 nan 8.290 nan 0.000 0.581 250 S N -1.876 114.132 115.700 0.514 0.000 2.638 250 S HA 0.728 5.200 4.470 0.004 0.000 0.274 250 S C -1.389 173.361 174.600 0.251 0.000 1.157 250 S CA -0.800 57.613 58.200 0.355 0.000 0.826 250 S CB 2.263 65.548 63.200 0.142 0.000 1.139 250 S HN 0.956 nan 8.310 nan 0.000 0.474 251 V N 2.742 122.629 119.914 -0.044 0.000 2.777 251 V HA 0.477 4.600 4.120 0.004 0.000 0.306 251 V C -0.509 175.220 176.094 -0.609 0.000 1.112 251 V CA -0.776 61.373 62.300 -0.250 0.000 0.917 251 V CB 2.021 33.471 31.823 -0.621 0.000 1.018 251 V HN 1.131 nan 8.190 nan 0.000 0.426 252 N N 3.323 121.664 118.700 -0.598 0.000 2.381 252 N HA 0.190 4.932 4.740 0.004 0.000 0.289 252 N C -0.034 175.284 175.510 -0.320 0.000 1.288 252 N CA 0.025 52.441 53.050 -1.056 0.000 0.960 252 N CB 0.500 38.276 38.487 -1.185 0.000 1.116 252 N HN 0.712 nan 8.380 nan 0.000 0.557 253 D N -2.245 117.922 120.400 -0.389 0.000 2.696 253 D HA 0.128 4.770 4.640 0.004 0.000 0.269 253 D C -0.315 175.890 176.300 -0.160 0.000 1.319 253 D CA -0.276 53.599 54.000 -0.210 0.000 0.826 253 D CB -0.245 40.181 40.800 -0.624 0.000 1.086 253 D HN 0.477 nan 8.370 nan 0.000 0.481 254 R N 0.352 120.696 120.500 -0.260 0.000 2.997 254 R HA 0.248 4.591 4.340 0.004 0.000 0.358 254 R C -0.354 175.785 176.300 -0.269 0.000 1.191 254 R CA -0.343 55.605 56.100 -0.253 0.000 1.113 254 R CB -0.071 30.042 30.300 -0.311 0.000 1.433 254 R HN 0.147 nan 8.270 nan 0.000 0.584 255 W N -0.522 120.797 121.300 0.032 0.000 2.940 255 W HA 0.269 4.931 4.660 0.003 0.000 0.297 255 W C 1.262 177.854 176.519 0.122 0.000 1.149 255 W CA 0.195 57.623 57.345 0.138 0.000 1.564 255 W CB 0.468 29.989 29.460 0.102 0.000 1.010 255 W HN 0.355 nan 8.180 nan 0.000 0.578 256 G N 1.685 110.632 108.800 0.245 0.000 2.246 256 G HA2 -0.100 3.863 3.960 0.004 0.000 0.273 256 G HA3 -0.100 3.863 3.960 0.004 0.000 0.273 256 G C -0.208 174.730 174.900 0.063 0.000 1.055 256 G CA 0.277 45.454 45.100 0.128 0.000 0.851 256 G HN 0.532 nan 8.290 nan 0.000 0.500 257 V N -4.360 115.562 119.914 0.014 0.000 3.074 257 V HA 0.870 4.992 4.120 0.004 0.000 0.314 257 V C -0.803 175.070 176.094 -0.367 0.000 1.117 257 V CA -1.577 60.538 62.300 -0.307 0.000 1.014 257 V CB 1.541 33.083 31.823 -0.469 0.000 1.057 257 V HN -0.051 nan 8.190 nan 0.000 0.438 258 P HA -0.038 nan 4.420 nan 0.000 0.221 258 P C 0.028 177.208 177.300 -0.200 0.000 1.145 258 P CA 1.478 64.307 63.100 -0.450 0.000 0.795 258 P CB -0.178 31.123 31.700 -0.664 0.000 0.775 259 H N -0.149 118.775 119.070 -0.244 0.000 2.457 259 H HA 0.430 4.988 4.556 0.004 0.000 0.335 259 H C -0.855 174.464 175.328 -0.014 0.000 1.115 259 H CA -0.780 55.206 56.048 -0.104 0.000 1.219 259 H CB 0.581 30.451 29.762 0.179 0.000 1.471 259 H HN 0.004 nan 8.280 nan 0.000 0.491 260 W N 4.305 125.066 121.300 -0.898 0.000 3.248 260 W HA 0.261 4.923 4.660 0.004 0.000 0.311 260 W C -1.164 174.914 176.519 -0.735 0.000 1.258 260 W CA -0.685 56.212 57.345 -0.746 0.000 1.191 260 W CB 0.831 30.053 29.460 -0.396 0.000 1.389 260 W HN 0.452 nan 8.180 nan 0.000 0.561 261 D N 1.246 121.482 120.400 -0.274 0.000 2.262 261 D HA 0.085 4.727 4.640 0.004 0.000 0.212 261 D C 0.229 176.700 176.300 0.285 0.000 0.964 261 D CA 1.378 55.323 54.000 -0.092 0.000 0.875 261 D CB 0.594 41.368 40.800 -0.044 0.000 0.996 261 D HN 0.254 nan 8.370 nan 0.000 0.497 262 F N -0.770 119.358 119.950 0.298 0.000 2.631 262 F HA 0.536 5.066 4.527 0.004 0.000 0.308 262 F C -0.406 175.465 175.800 0.119 0.000 1.097 262 F CA -1.381 56.825 58.000 0.342 0.000 0.952 262 F CB 1.332 40.425 39.000 0.155 0.000 1.307 262 F HN -0.526 nan 8.300 nan 0.000 0.450 263 K N 0.688 121.212 120.400 0.208 0.000 2.090 263 K HA 0.647 4.970 4.320 0.004 0.000 0.249 263 K C -0.713 176.091 176.600 0.340 0.000 0.995 263 K CA -0.678 55.551 56.287 -0.098 0.000 0.914 263 K CB 1.817 34.155 32.500 -0.269 0.000 1.057 263 K HN 0.900 nan 8.250 nan 0.000 0.462 264 T N -1.889 112.784 114.554 0.198 0.000 2.879 264 T HA 0.645 4.997 4.350 0.004 0.000 0.290 264 T C -0.849 174.075 174.700 0.373 0.000 0.993 264 T CA -0.982 61.349 62.100 0.385 0.000 0.975 264 T CB 1.603 70.637 68.868 0.276 0.000 0.981 264 T HN 0.532 nan 8.240 nan 0.000 0.439 265 A N 2.832 125.979 122.820 0.546 0.000 2.331 265 A HA 0.725 5.047 4.320 0.004 0.000 0.320 265 A C 0.402 178.350 177.584 0.607 0.000 1.138 265 A CA -0.973 51.373 52.037 0.514 0.000 0.790 265 A CB 0.976 20.280 19.000 0.507 0.000 1.206 265 A HN 0.932 nan 8.150 nan 0.000 0.470 266 E N 0.749 121.247 120.200 0.496 0.000 2.526 266 E HA 0.260 4.613 4.350 0.004 0.000 0.208 266 E C -0.334 176.592 176.600 0.544 0.000 0.997 266 E CA 0.022 56.696 56.400 0.456 0.000 0.961 266 E CB 0.177 30.108 29.700 0.385 0.000 1.030 266 E HN 0.628 nan 8.360 nan 0.000 0.483 276 P HA 0.429 nan 4.420 nan 0.000 0.271 276 P C 0.564 177.791 177.300 -0.121 0.000 1.216 276 P CA -0.285 62.675 63.100 -0.232 0.000 0.771 276 P CB 0.821 32.111 31.700 -0.684 0.000 0.864 277 G N 1.027 109.825 108.800 -0.003 0.000 3.448 277 G HA2 0.266 4.228 3.960 0.004 0.000 0.261 277 G HA3 0.266 4.228 3.960 0.004 0.000 0.261 277 G C -0.353 174.672 174.900 0.209 0.000 1.173 277 G CA -0.163 44.995 45.100 0.097 0.000 0.835 277 G HN 0.609 nan 8.290 nan 0.000 0.534 278 Y N -2.339 118.106 120.300 0.241 0.000 2.545 278 Y HA 0.791 5.343 4.550 0.004 0.000 0.348 278 Y C -0.244 175.910 175.900 0.423 0.000 1.002 278 Y CA -2.343 55.953 58.100 0.328 0.000 1.039 278 Y CB 1.300 40.037 38.460 0.461 0.000 1.271 278 Y HN -0.165 nan 8.280 nan 0.000 0.467 279 K N 3.963 124.710 120.400 0.579 0.000 2.270 279 K HA 0.297 4.620 4.320 0.004 0.000 0.276 279 K C -1.009 176.045 176.600 0.757 0.000 1.023 279 K CA -0.315 56.279 56.287 0.512 0.000 0.955 279 K CB 0.340 33.094 32.500 0.424 0.000 0.975 279 K HN 0.825 nan 8.250 nan 0.000 0.471 280 W N 1.873 123.394 121.300 0.368 0.000 3.039 280 W HA 0.592 5.254 4.660 0.004 0.000 0.354 280 W C -1.383 175.351 176.519 0.360 0.000 1.206 280 W CA -0.834 56.755 57.345 0.407 0.000 1.134 280 W CB 0.750 30.401 29.460 0.318 0.000 1.493 280 W HN 0.615 nan 8.180 nan 0.000 0.591 281 E N 1.260 121.761 120.200 0.501 0.000 2.287 281 E HA 0.329 4.681 4.350 0.004 0.000 0.274 281 E C -2.151 174.764 176.600 0.525 0.000 0.896 281 E CA -0.633 55.922 56.400 0.259 0.000 0.788 281 E CB 2.276 32.194 29.700 0.364 0.000 1.244 281 E HN 0.271 nan 8.360 nan 0.000 0.408 282 F N 3.192 123.257 119.950 0.191 0.000 2.412 282 F HA 0.419 4.949 4.527 0.005 0.000 0.348 282 F C -0.244 175.746 175.800 0.317 0.000 1.102 282 F CA 0.142 58.360 58.000 0.364 0.000 1.196 282 F CB 1.673 40.861 39.000 0.314 0.000 1.144 282 F HN 0.275 nan 8.300 nan 0.000 0.541 283 T N 7.010 121.376 114.554 -0.313 0.000 2.879 283 T HA 0.692 5.044 4.350 0.004 0.000 0.290 283 T C -1.130 173.313 174.700 -0.429 0.000 0.993 283 T CA -0.642 61.372 62.100 -0.143 0.000 0.975 283 T CB 0.467 69.555 68.868 0.366 0.000 0.981 283 T HN 0.947 nan 8.240 nan 0.000 0.439 284 R N 2.241 122.542 120.500 -0.332 0.000 2.710 284 R HA 0.760 5.102 4.340 0.004 0.000 0.270 284 R C -0.086 175.990 176.300 -0.373 0.000 1.021 284 R CA -1.201 54.691 56.100 -0.347 0.000 0.889 284 R CB 0.588 30.657 30.300 -0.384 0.000 1.243 284 R HN 0.680 nan 8.270 nan 0.000 0.464 285 G N 0.853 109.205 108.800 -0.747 0.000 2.572 285 G HA2 0.300 4.263 3.960 0.004 0.000 0.261 285 G HA3 0.300 4.263 3.960 0.004 0.000 0.261 285 G C 0.670 175.375 174.900 -0.324 0.000 1.197 285 G CA -1.025 43.694 45.100 -0.635 0.000 0.870 285 G HN 0.614 nan 8.290 nan 0.000 0.548 286 I N 0.806 121.243 120.570 -0.221 0.000 2.286 286 I HA -0.040 4.133 4.170 0.004 0.000 0.248 286 I C 2.064 178.102 176.117 -0.131 0.000 1.115 286 I CA 1.323 62.541 61.300 -0.137 0.000 1.392 286 I CB -0.253 37.693 38.000 -0.091 0.000 1.065 286 I HN 0.530 nan 8.210 nan 0.000 0.418 287 G N -0.260 108.442 108.800 -0.162 0.000 2.782 287 G HA2 0.434 4.397 3.960 0.004 0.000 0.201 287 G HA3 0.434 4.397 3.960 0.004 0.000 0.201 287 G C 0.451 175.244 174.900 -0.179 0.000 1.374 287 G CA -0.523 44.499 45.100 -0.129 0.000 1.039 287 G HN 0.088 nan 8.290 nan 0.000 0.576 288 L N -0.115 121.025 121.223 -0.139 0.000 2.567 288 L HA 0.242 4.584 4.340 0.004 0.000 0.225 288 L C 1.370 178.180 176.870 -0.101 0.000 1.119 288 L CA 0.253 55.034 54.840 -0.099 0.000 0.871 288 L CB 0.285 42.303 42.059 -0.068 0.000 1.036 288 L HN 0.315 nan 8.230 nan 0.000 0.459 289 S N -1.572 113.996 115.700 -0.220 0.000 2.621 289 S HA 0.463 4.936 4.470 0.004 0.000 0.302 289 S C 0.452 174.739 174.600 -0.522 0.000 1.093 289 S CA -0.596 57.461 58.200 -0.237 0.000 1.017 289 S CB 1.150 64.267 63.200 -0.138 0.000 1.077 289 S HN 0.069 nan 8.310 nan 0.000 0.517 290 F N 1.862 121.481 119.950 -0.551 0.000 2.274 290 F HA 0.310 4.840 4.527 0.004 0.000 0.288 290 F C 1.924 177.506 175.800 -0.363 0.000 1.069 290 F CA 0.565 58.162 58.000 -0.672 0.000 1.343 290 F CB -0.709 37.480 39.000 -1.351 0.000 1.089 290 F HN 0.684 nan 8.300 nan 0.000 0.517 291 G N -1.186 107.583 108.800 -0.052 0.000 2.569 291 G HA2 0.069 4.032 3.960 0.004 0.000 0.249 291 G HA3 0.069 4.032 3.960 0.004 0.000 0.249 291 G C -1.225 173.771 174.900 0.160 0.000 1.216 291 G CA -0.352 44.847 45.100 0.165 0.000 0.845 291 G HN 0.109 nan 8.290 nan 0.000 0.568 292 Y N 1.173 121.537 120.300 0.107 0.000 2.712 292 Y HA 0.140 4.693 4.550 0.004 0.000 0.333 292 Y C 0.104 176.020 175.900 0.028 0.000 1.225 292 Y CA -0.216 57.915 58.100 0.053 0.000 1.499 292 Y CB 0.524 39.035 38.460 0.084 0.000 1.288 292 Y HN 0.463 nan 8.280 nan 0.000 0.575 293 N N 5.127 123.519 118.700 -0.514 0.000 2.519 293 N HA 0.278 5.020 4.740 0.004 0.000 0.286 293 N C 0.223 175.299 175.510 -0.723 0.000 1.079 293 N CA -0.610 52.094 53.050 -0.576 0.000 0.878 293 N CB 0.894 39.162 38.487 -0.365 0.000 1.375 293 N HN 0.745 nan 8.380 nan 0.000 0.514 294 R N 1.493 121.551 120.500 -0.738 0.000 2.127 294 R HA -0.025 4.317 4.340 0.004 0.000 0.238 294 R C 0.699 176.863 176.300 -0.226 0.000 1.134 294 R CA 1.262 57.118 56.100 -0.407 0.000 0.975 294 R CB 0.037 30.251 30.300 -0.144 0.000 0.865 294 R HN 0.550 nan 8.270 nan 0.000 0.447 295 N N 0.852 119.361 118.700 -0.318 0.000 2.494 295 N HA -0.086 4.657 4.740 0.004 0.000 0.182 295 N C -0.019 175.378 175.510 -0.189 0.000 1.076 295 N CA 0.483 53.377 53.050 -0.260 0.000 0.908 295 N CB 0.123 38.340 38.487 -0.450 0.000 0.967 295 N HN 0.327 nan 8.380 nan 0.000 0.449 296 E N 0.458 120.534 120.200 -0.205 0.000 2.257 296 E HA 0.352 4.705 4.350 0.004 0.000 0.278 296 E C 0.168 176.814 176.600 0.077 0.000 1.049 296 E CA -0.415 55.938 56.400 -0.078 0.000 0.876 296 E CB 0.601 30.214 29.700 -0.145 0.000 1.035 296 E HN 0.204 nan 8.360 nan 0.000 0.419 297 G N 3.669 112.612 108.800 0.238 0.000 2.820 297 G HA2 0.262 4.225 3.960 0.004 0.000 0.291 297 G HA3 0.262 4.225 3.960 0.004 0.000 0.291 297 G C -1.986 172.922 174.900 0.012 0.000 1.323 297 G CA -1.239 43.907 45.100 0.077 0.000 1.055 297 G HN 0.338 nan 8.290 nan 0.000 0.520 298 P HA -0.139 nan 4.420 nan 0.000 0.216 298 P C 1.778 179.011 177.300 -0.111 0.000 1.150 298 P CA 1.546 64.610 63.100 -0.059 0.000 0.843 298 P CB 0.189 31.856 31.700 -0.055 0.000 0.787 299 E N -0.438 119.637 120.200 -0.209 0.000 2.265 299 E HA -0.224 4.129 4.350 0.004 0.000 0.196 299 E C 0.991 177.388 176.600 -0.337 0.000 0.996 299 E CA 1.532 57.750 56.400 -0.302 0.000 0.832 299 E CB -1.254 28.203 29.700 -0.406 0.000 0.756 299 E HN 0.484 nan 8.360 nan 0.000 0.491 300 H N -0.425 118.607 119.070 -0.063 0.000 2.575 300 H HA 0.312 4.871 4.556 0.004 0.000 0.267 300 H C 0.701 175.982 175.328 -0.078 0.000 0.966 300 H CA -0.094 55.909 56.048 -0.074 0.000 1.165 300 H CB 0.286 29.991 29.762 -0.094 0.000 1.433 300 H HN 0.040 nan 8.280 nan 0.000 0.544 301 M N 0.918 120.521 119.600 0.006 0.000 2.528 301 M HA 0.295 4.778 4.480 0.004 0.000 0.318 301 M C -0.553 175.716 176.300 -0.051 0.000 1.195 301 M CA -0.752 54.530 55.300 -0.030 0.000 1.000 301 M CB 2.157 34.736 32.600 -0.034 0.000 1.615 301 M HN -0.003 nan 8.290 nan 0.000 0.469 302 L N 1.209 122.393 121.223 -0.064 0.000 2.397 302 L HA 0.245 4.588 4.340 0.004 0.000 0.271 302 L C 0.673 177.486 176.870 -0.095 0.000 1.148 302 L CA -0.451 54.342 54.840 -0.078 0.000 0.825 302 L CB 1.004 43.013 42.059 -0.083 0.000 1.117 302 L HN 0.822 nan 8.230 nan 0.000 0.456 303 S N 1.359 116.993 115.700 -0.110 0.000 2.624 303 S HA 0.175 4.648 4.470 0.004 0.000 0.263 303 S C 1.175 175.670 174.600 -0.174 0.000 1.287 303 S CA -0.971 57.154 58.200 -0.124 0.000 0.990 303 S CB 1.420 64.548 63.200 -0.121 0.000 0.950 303 S HN 0.333 nan 8.310 nan 0.000 0.561 304 V N 1.688 121.501 119.914 -0.169 0.000 2.469 304 V HA -0.217 3.905 4.120 0.004 0.000 0.251 304 V C 2.786 178.672 176.094 -0.347 0.000 1.064 304 V CA 2.367 64.542 62.300 -0.208 0.000 1.066 304 V CB -1.528 30.210 31.823 -0.143 0.000 0.667 304 V HN 1.058 nan 8.190 nan 0.000 0.461 305 E N 0.135 120.099 120.200 -0.394 0.000 2.152 305 E HA -0.258 4.095 4.350 0.004 0.000 0.192 305 E C 2.074 178.123 176.600 -0.918 0.000 0.983 305 E CA 1.249 57.230 56.400 -0.699 0.000 0.818 305 E CB -0.309 29.039 29.700 -0.587 0.000 0.758 305 E HN 0.677 nan 8.360 nan 0.000 0.467 306 Q N 0.607 120.111 119.800 -0.494 0.000 2.123 306 Q HA -0.034 4.308 4.340 0.004 0.000 0.199 306 Q C 2.412 178.255 176.000 -0.262 0.000 0.966 306 Q CA 1.196 56.822 55.803 -0.295 0.000 0.845 306 Q CB -0.025 28.628 28.738 -0.142 0.000 0.907 306 Q HN 0.345 nan 8.270 nan 0.000 0.439 307 L N -0.209 120.840 121.223 -0.290 0.000 2.017 307 L HA -0.198 4.145 4.340 0.004 0.000 0.208 307 L C 2.311 178.947 176.870 -0.390 0.000 1.073 307 L CA 0.850 55.524 54.840 -0.276 0.000 0.745 307 L CB -0.435 41.465 42.059 -0.265 0.000 0.894 307 L HN 0.104 nan 8.230 nan 0.000 0.432 308 V N -1.154 118.414 119.914 -0.577 0.000 2.295 308 V HA -0.304 3.818 4.120 0.004 0.000 0.246 308 V C 2.328 178.069 176.094 -0.588 0.000 1.049 308 V CA 1.668 63.461 62.300 -0.844 0.000 1.024 308 V CB -0.683 30.383 31.823 -1.263 0.000 0.648 308 V HN 0.296 nan 8.190 nan 0.000 0.447 309 Y N 0.962 121.001 120.300 -0.435 0.000 2.181 309 Y HA -0.174 4.379 4.550 0.004 0.000 0.288 309 Y C 2.827 178.585 175.900 -0.238 0.000 1.146 309 Y CA 1.347 59.262 58.100 -0.308 0.000 1.164 309 Y CB -1.735 36.595 38.460 -0.217 0.000 0.982 309 Y HN 0.242 nan 8.280 nan 0.000 0.515 310 T N 1.004 115.526 114.554 -0.052 0.000 2.777 310 T HA -0.158 4.194 4.350 0.004 0.000 0.266 310 T C 2.210 176.870 174.700 -0.066 0.000 1.040 310 T CA 1.010 63.085 62.100 -0.042 0.000 1.141 310 T CB -0.631 68.244 68.868 0.011 0.000 0.868 310 T HN 0.244 nan 8.240 nan 0.000 0.444 311 L N 1.171 122.301 121.223 -0.155 0.000 1.989 311 L HA -0.145 4.198 4.340 0.004 0.000 0.211 311 L C 2.499 179.288 176.870 -0.136 0.000 1.071 311 L CA 1.658 56.394 54.840 -0.174 0.000 0.749 311 L CB -0.483 41.386 42.059 -0.316 0.000 0.890 311 L HN 0.160 nan 8.230 nan 0.000 0.431 312 V N 0.010 119.824 119.914 -0.167 0.000 2.295 312 V HA -0.325 3.797 4.120 0.004 0.000 0.246 312 V C 2.210 178.264 176.094 -0.066 0.000 1.049 312 V CA 2.166 64.403 62.300 -0.106 0.000 1.024 312 V CB -0.605 31.148 31.823 -0.117 0.000 0.648 312 V HN 0.543 nan 8.190 nan 0.000 0.447 313 D N -0.081 120.282 120.400 -0.062 0.000 2.104 313 D HA -0.163 4.479 4.640 0.004 0.000 0.194 313 D C 2.019 178.334 176.300 0.025 0.000 0.994 313 D CA 1.589 55.571 54.000 -0.030 0.000 0.830 313 D CB -0.075 40.697 40.800 -0.047 0.000 0.959 313 D HN 0.195 nan 8.370 nan 0.000 0.452 314 V N -0.221 119.700 119.914 0.011 0.000 2.295 314 V HA -0.210 3.913 4.120 0.004 0.000 0.246 314 V C 2.583 178.654 176.094 -0.039 0.000 1.049 314 V CA 1.379 63.693 62.300 0.025 0.000 1.024 314 V CB -0.410 31.391 31.823 -0.035 0.000 0.648 314 V HN 0.173 nan 8.190 nan 0.000 0.447 315 V N 1.040 120.917 119.914 -0.063 0.000 2.407 315 V HA -0.221 3.902 4.120 0.004 0.000 0.248 315 V C 2.688 178.788 176.094 0.010 0.000 1.055 315 V CA 2.178 64.439 62.300 -0.065 0.000 1.049 315 V CB -0.830 30.954 31.823 -0.066 0.000 0.662 315 V HN 0.777 nan 8.190 nan 0.000 0.455 316 S N 0.010 115.738 115.700 0.045 0.000 2.447 316 S HA -0.174 4.298 4.470 0.004 0.000 0.233 316 S C 1.682 176.375 174.600 0.155 0.000 1.006 316 S CA 1.170 59.434 58.200 0.106 0.000 0.957 316 S CB -0.359 62.898 63.200 0.095 0.000 0.773 316 S HN 0.647 nan 8.310 nan 0.000 0.507 317 K N 0.563 121.079 120.400 0.192 0.000 2.387 317 K HA 0.355 4.677 4.320 0.004 0.000 0.198 317 K C 0.966 177.822 176.600 0.426 0.000 1.022 317 K CA 0.340 56.809 56.287 0.303 0.000 1.128 317 K CB 0.254 32.992 32.500 0.397 0.000 0.853 317 K HN 0.509 nan 8.250 nan 0.000 0.523 318 G N 0.564 109.491 108.800 0.211 0.000 2.131 318 G HA2 -0.198 3.765 3.960 0.004 0.000 0.223 318 G HA3 -0.198 3.765 3.960 0.004 0.000 0.223 318 G C 0.185 174.946 174.900 -0.232 0.000 0.990 318 G CA -0.281 44.887 45.100 0.113 0.000 0.671 318 G HN 0.474 nan 8.290 nan 0.000 0.521 319 G N -0.738 107.682 108.800 -0.633 0.000 2.511 319 G HA2 0.618 4.581 3.960 0.004 0.000 0.318 319 G HA3 0.618 4.581 3.960 0.004 0.000 0.318 319 G C -0.525 173.981 174.900 -0.655 0.000 1.210 319 G CA -0.701 43.612 45.100 -1.312 0.000 0.969 319 G HN 0.214 nan 8.290 nan 0.000 0.484 320 N N -0.968 117.412 118.700 -0.534 0.000 2.495 320 N HA 0.481 5.224 4.740 0.004 0.000 0.280 320 N C -0.870 174.565 175.510 -0.125 0.000 1.168 320 N CA -0.588 52.289 53.050 -0.288 0.000 0.978 320 N CB 2.015 40.284 38.487 -0.364 0.000 1.191 320 N HN 0.353 nan 8.380 nan 0.000 0.497 321 L N 1.271 122.510 121.223 0.026 0.000 2.287 321 L HA 0.455 4.798 4.340 0.004 0.000 0.287 321 L C -0.984 175.972 176.870 0.143 0.000 1.022 321 L CA -0.201 54.722 54.840 0.137 0.000 0.814 321 L CB 0.554 42.703 42.059 0.150 0.000 1.217 321 L HN 0.416 nan 8.230 nan 0.000 0.420 322 L N 6.361 127.634 121.223 0.084 0.000 2.314 322 L HA 0.362 4.705 4.340 0.004 0.000 0.275 322 L C -0.922 175.978 176.870 0.051 0.000 1.068 322 L CA -0.762 54.058 54.840 -0.033 0.000 0.894 322 L CB 1.093 43.102 42.059 -0.084 0.000 1.275 322 L HN 0.611 nan 8.230 nan 0.000 0.432 323 L N 4.641 125.922 121.223 0.097 0.000 2.305 323 L HA 0.300 4.642 4.340 0.004 0.000 0.281 323 L C -0.018 176.902 176.870 0.084 0.000 1.085 323 L CA 0.196 55.104 54.840 0.115 0.000 0.813 323 L CB 1.226 43.425 42.059 0.232 0.000 1.157 323 L HN 0.536 nan 8.230 nan 0.000 0.436 324 N N 3.336 122.074 118.700 0.063 0.000 2.455 324 N HA 0.460 5.202 4.740 0.004 0.000 0.280 324 N C -1.329 174.155 175.510 -0.042 0.000 1.055 324 N CA -0.493 52.598 53.050 0.067 0.000 0.961 324 N CB 1.161 39.681 38.487 0.055 0.000 1.121 324 N HN 0.404 nan 8.380 nan 0.000 0.476 325 V N 1.856 121.745 119.914 -0.043 0.000 2.472 325 V HA 0.632 4.755 4.120 0.004 0.000 0.290 325 V C 0.759 176.823 176.094 -0.050 0.000 1.037 325 V CA -0.790 61.461 62.300 -0.080 0.000 0.908 325 V CB 1.540 33.280 31.823 -0.138 0.000 0.985 325 V HN 0.838 nan 8.190 nan 0.000 0.454 326 G N 5.212 113.995 108.800 -0.028 0.000 2.955 326 G HA2 0.601 4.564 3.960 0.004 0.000 0.336 326 G HA3 0.601 4.564 3.960 0.004 0.000 0.336 326 G C -2.883 172.039 174.900 0.036 0.000 1.264 326 G CA -1.295 43.846 45.100 0.069 0.000 1.096 326 G HN 0.499 nan 8.290 nan 0.000 0.486 327 P HA 0.162 nan 4.420 nan 0.000 0.272 327 P C 0.242 177.525 177.300 -0.028 0.000 1.230 327 P CA -0.217 62.781 63.100 -0.170 0.000 0.788 327 P CB 1.123 32.552 31.700 -0.453 0.000 0.949 328 K N 0.400 120.702 120.400 -0.162 0.000 2.138 328 K HA 0.215 4.538 4.320 0.004 0.000 0.251 328 K C 1.864 178.664 176.600 0.333 0.000 1.015 328 K CA -0.029 56.159 56.287 -0.165 0.000 0.917 328 K CB 0.003 32.324 32.500 -0.299 0.000 1.021 328 K HN 0.528 nan 8.250 nan 0.000 0.485 329 G N 1.381 110.348 108.800 0.278 0.000 2.450 329 G HA2 -0.260 3.702 3.960 0.004 0.000 0.220 329 G HA3 -0.260 3.702 3.960 0.004 0.000 0.220 329 G C 0.889 176.098 174.900 0.516 0.000 1.130 329 G CA 1.136 46.473 45.100 0.394 0.000 0.760 329 G HN 0.820 nan 8.290 nan 0.000 0.557 330 D N -0.403 120.203 120.400 0.342 0.000 2.349 330 D HA 0.190 4.832 4.640 0.004 0.000 0.224 330 D C 1.629 178.142 176.300 0.355 0.000 1.029 330 D CA 0.593 54.762 54.000 0.281 0.000 0.879 330 D CB -0.645 40.262 40.800 0.178 0.000 0.906 330 D HN 0.525 nan 8.370 nan 0.000 0.528 331 G N 0.192 109.296 108.800 0.507 0.000 2.137 331 G HA2 -0.226 3.736 3.960 0.004 0.000 0.237 331 G HA3 -0.226 3.736 3.960 0.004 0.000 0.237 331 G C 0.304 175.481 174.900 0.461 0.000 1.002 331 G CA 0.490 45.875 45.100 0.474 0.000 0.702 331 G HN 0.800 nan 8.290 nan 0.000 0.515 332 T N -1.514 113.220 114.554 0.301 0.000 2.918 332 T HA 0.767 5.119 4.350 0.004 0.000 0.286 332 T C 0.158 174.900 174.700 0.070 0.000 1.026 332 T CA -0.991 61.241 62.100 0.221 0.000 1.031 332 T CB 2.450 71.386 68.868 0.113 0.000 1.046 332 T HN 0.477 nan 8.240 nan 0.000 0.479 333 I N 2.639 123.207 120.570 -0.004 0.000 2.321 333 I HA 0.328 4.501 4.170 0.004 0.000 0.291 333 I C -2.233 173.827 176.117 -0.095 0.000 0.998 333 I CA -2.675 58.542 61.300 -0.137 0.000 1.227 333 I CB 1.437 39.297 38.000 -0.233 0.000 1.368 333 I HN 0.431 nan 8.210 nan 0.000 0.466 334 P HA -0.037 nan 4.420 nan 0.000 0.261 334 P C 0.127 177.420 177.300 -0.012 0.000 1.173 334 P CA 0.130 63.205 63.100 -0.041 0.000 0.760 334 P CB 0.518 32.239 31.700 0.036 0.000 0.783 335 D N 2.129 122.531 120.400 0.004 0.000 2.158 335 D HA -0.160 4.482 4.640 0.004 0.000 0.197 335 D C 1.860 178.162 176.300 0.002 0.000 0.995 335 D CA 1.356 55.357 54.000 0.002 0.000 0.846 335 D CB -0.204 40.602 40.800 0.011 0.000 0.941 335 D HN 0.378 nan 8.370 nan 0.000 0.456 336 L N 0.367 121.598 121.223 0.013 0.000 2.079 336 L HA -0.227 4.116 4.340 0.004 0.000 0.210 336 L C 2.485 179.352 176.870 -0.005 0.000 1.081 336 L CA 1.250 56.094 54.840 0.006 0.000 0.752 336 L CB -0.300 41.770 42.059 0.017 0.000 0.896 336 L HN 0.067 nan 8.230 nan 0.000 0.433 337 Q N -0.653 119.143 119.800 -0.006 0.000 2.137 337 Q HA -0.173 4.170 4.340 0.004 0.000 0.198 337 Q C 2.171 178.161 176.000 -0.016 0.000 0.960 337 Q CA 0.808 56.601 55.803 -0.018 0.000 0.847 337 Q CB 0.009 28.731 28.738 -0.026 0.000 0.915 337 Q HN 0.359 nan 8.270 nan 0.000 0.448 338 K N 1.125 121.512 120.400 -0.021 0.000 2.057 338 K HA -0.214 4.109 4.320 0.004 0.000 0.207 338 K C 1.723 178.320 176.600 -0.005 0.000 1.049 338 K CA 1.342 57.617 56.287 -0.018 0.000 0.931 338 K CB 0.186 32.670 32.500 -0.027 0.000 0.714 338 K HN 0.032 nan 8.250 nan 0.000 0.440 339 E N 0.250 120.445 120.200 -0.007 0.000 2.085 339 E HA -0.156 4.197 4.350 0.004 0.000 0.194 339 E C 2.030 178.624 176.600 -0.009 0.000 0.994 339 E CA 1.461 57.857 56.400 -0.006 0.000 0.801 339 E CB 0.092 29.786 29.700 -0.009 0.000 0.743 339 E HN 0.205 nan 8.360 nan 0.000 0.453 340 R N -0.355 120.134 120.500 -0.018 0.000 2.090 340 R HA -0.006 4.336 4.340 0.004 0.000 0.228 340 R C 2.364 178.652 176.300 -0.019 0.000 1.110 340 R CA 0.806 56.886 56.100 -0.033 0.000 0.973 340 R CB -0.222 30.049 30.300 -0.048 0.000 0.869 340 R HN 0.171 nan 8.270 nan 0.000 0.440 341 L N 0.442 121.674 121.223 0.016 0.000 2.017 341 L HA -0.202 4.141 4.340 0.004 0.000 0.208 341 L C 2.265 179.180 176.870 0.074 0.000 1.073 341 L CA 1.315 56.197 54.840 0.069 0.000 0.745 341 L CB -0.416 41.711 42.059 0.114 0.000 0.894 341 L HN 0.204 nan 8.230 nan 0.000 0.432 342 L N -0.624 120.631 121.223 0.052 0.000 2.083 342 L HA -0.141 4.201 4.340 0.004 0.000 0.209 342 L C 2.653 179.555 176.870 0.054 0.000 1.083 342 L CA 1.327 56.199 54.840 0.053 0.000 0.752 342 L CB -1.123 40.956 42.059 0.032 0.000 0.899 342 L HN 0.331 nan 8.230 nan 0.000 0.433 343 G N -0.172 108.645 108.800 0.030 0.000 2.418 343 G HA2 -0.231 3.731 3.960 0.004 0.000 0.217 343 G HA3 -0.231 3.731 3.960 0.004 0.000 0.217 343 G C 1.653 176.581 174.900 0.048 0.000 1.158 343 G CA 0.410 45.527 45.100 0.028 0.000 0.771 343 G HN 0.234 nan 8.290 nan 0.000 0.545 344 L N 0.567 121.794 121.223 0.007 0.000 2.046 344 L HA -0.002 4.340 4.340 0.004 0.000 0.208 344 L C 2.985 179.930 176.870 0.125 0.000 1.077 344 L CA 1.519 56.352 54.840 -0.012 0.000 0.747 344 L CB -0.546 41.426 42.059 -0.146 0.000 0.896 344 L HN 0.329 nan 8.230 nan 0.000 0.432 345 G N -0.987 107.892 108.800 0.132 0.000 2.422 345 G HA2 -0.254 3.709 3.960 0.004 0.000 0.218 345 G HA3 -0.254 3.709 3.960 0.004 0.000 0.218 345 G C 1.321 176.316 174.900 0.158 0.000 1.146 345 G CA 0.617 45.820 45.100 0.173 0.000 0.769 345 G HN 0.436 nan 8.290 nan 0.000 0.547 346 E N -0.685 119.599 120.200 0.139 0.000 2.038 346 E HA -0.189 4.164 4.350 0.004 0.000 0.195 346 E C 2.036 178.735 176.600 0.165 0.000 1.000 346 E CA 1.079 57.552 56.400 0.122 0.000 0.803 346 E CB -0.258 29.507 29.700 0.108 0.000 0.750 346 E HN 0.619 nan 8.360 nan 0.000 0.448 347 W N 1.404 122.734 121.300 0.051 0.000 2.335 347 W HA -0.184 4.478 4.660 0.004 0.000 0.311 347 W C 1.841 178.444 176.519 0.140 0.000 1.213 347 W CA 1.406 58.823 57.345 0.121 0.000 1.274 347 W CB -0.283 29.204 29.460 0.044 0.000 1.148 347 W HN -0.018 nan 8.180 nan 0.000 0.498 348 L N 0.409 121.799 121.223 0.279 0.000 2.191 348 L HA -0.193 4.149 4.340 0.004 0.000 0.212 348 L C 2.760 179.633 176.870 0.004 0.000 1.103 348 L CA 1.417 56.310 54.840 0.089 0.000 0.769 348 L CB -0.807 41.389 42.059 0.229 0.000 0.908 348 L HN 0.015 nan 8.230 nan 0.000 0.438 349 R N 0.381 120.897 120.500 0.027 0.000 2.096 349 R HA -0.174 4.168 4.340 0.004 0.000 0.235 349 R C 2.154 178.383 176.300 -0.118 0.000 1.127 349 R CA 1.399 57.496 56.100 -0.004 0.000 0.968 349 R CB 0.096 30.401 30.300 0.009 0.000 0.861 349 R HN 0.348 nan 8.270 nan 0.000 0.440 350 K N -1.032 119.208 120.400 -0.267 0.000 2.029 350 K HA -0.086 4.236 4.320 0.004 0.000 0.205 350 K C 1.365 177.637 176.600 -0.548 0.000 1.042 350 K CA 1.248 57.230 56.287 -0.508 0.000 0.949 350 K CB 0.039 32.025 32.500 -0.858 0.000 0.740 350 K HN 0.206 nan 8.250 nan 0.000 0.442 351 Y N 0.205 120.186 120.300 -0.531 0.000 2.468 351 Y HA 0.180 4.732 4.550 0.004 0.000 0.268 351 Y C 1.933 177.455 175.900 -0.631 0.000 1.177 351 Y CA -0.189 57.488 58.100 -0.704 0.000 1.265 351 Y CB -0.110 37.511 38.460 -1.400 0.000 1.103 351 Y HN 0.149 nan 8.280 nan 0.000 0.522 352 G N 0.632 109.262 108.800 -0.284 0.000 2.547 352 G HA2 -0.329 3.634 3.960 0.004 0.000 0.221 352 G HA3 -0.329 3.634 3.960 0.004 0.000 0.221 352 G C 1.388 176.187 174.900 -0.168 0.000 1.140 352 G CA 1.675 46.652 45.100 -0.206 0.000 0.760 352 G HN 0.293 nan 8.290 nan 0.000 0.583 353 D N 0.773 121.126 120.400 -0.078 0.000 2.218 353 D HA -0.008 4.635 4.640 0.004 0.000 0.204 353 D C 2.516 178.488 176.300 -0.547 0.000 0.976 353 D CA 1.104 55.057 54.000 -0.079 0.000 0.853 353 D CB -0.203 40.692 40.800 0.158 0.000 0.939 353 D HN 0.384 nan 8.370 nan 0.000 0.481 354 A N -0.239 121.992 122.820 -0.981 0.000 2.278 354 A HA 0.108 4.431 4.320 0.004 0.000 0.212 354 A C 1.578 178.726 177.584 -0.725 0.000 1.213 354 A CA 0.150 51.223 52.037 -1.607 0.000 0.840 354 A CB 0.109 18.160 19.000 -1.582 0.000 0.866 354 A HN 0.067 nan 8.150 nan 0.000 0.489 355 I N -2.541 117.740 120.570 -0.482 0.000 3.669 355 I HA 0.159 4.331 4.170 0.004 0.000 0.255 355 I C -0.130 175.868 176.117 -0.199 0.000 1.144 355 I CA 0.056 61.159 61.300 -0.328 0.000 1.447 355 I CB -1.257 36.504 38.000 -0.400 0.000 1.622 355 I HN 0.198 nan 8.210 nan 0.000 0.435 356 Y N 2.537 122.813 120.300 -0.040 0.000 2.620 356 Y HA 0.381 4.933 4.550 0.004 0.000 0.330 356 Y C 1.670 177.576 175.900 0.010 0.000 1.186 356 Y CA 0.766 58.871 58.100 0.008 0.000 1.467 356 Y CB -0.396 38.083 38.460 0.032 0.000 1.262 356 Y HN 0.505 nan 8.280 nan 0.000 0.550 357 G N 1.417 110.332 108.800 0.192 0.000 2.184 357 G HA2 -0.309 3.654 3.960 0.004 0.000 0.264 357 G HA3 -0.309 3.654 3.960 0.004 0.000 0.264 357 G C 0.283 175.250 174.900 0.112 0.000 0.975 357 G CA 0.329 45.510 45.100 0.135 0.000 0.642 357 G HN 0.966 nan 8.290 nan 0.000 0.536 358 T N -1.309 113.299 114.554 0.090 0.000 2.882 358 T HA 0.708 5.061 4.350 0.004 0.000 0.287 358 T C 0.399 175.157 174.700 0.096 0.000 1.014 358 T CA 0.423 62.586 62.100 0.105 0.000 1.049 358 T CB 2.063 70.975 68.868 0.073 0.000 1.001 358 T HN 0.447 nan 8.240 nan 0.000 0.525 359 S N 0.344 116.118 115.700 0.123 0.000 2.704 359 S HA 0.668 5.140 4.470 0.004 0.000 0.305 359 S C 0.370 175.060 174.600 0.150 0.000 1.107 359 S CA -0.799 57.472 58.200 0.118 0.000 0.993 359 S CB 1.418 64.688 63.200 0.117 0.000 1.110 359 S HN 1.015 nan 8.310 nan 0.000 0.534 360 V N 0.024 120.026 119.914 0.147 0.000 2.924 360 V HA 0.444 4.567 4.120 0.004 0.000 0.305 360 V C -0.129 176.119 176.094 0.257 0.000 1.073 360 V CA -0.472 61.941 62.300 0.188 0.000 1.098 360 V CB 0.171 32.082 31.823 0.147 0.000 1.000 360 V HN 0.857 nan 8.190 nan 0.000 0.484 361 W N 1.869 123.202 121.300 0.055 0.000 2.380 361 W HA 0.454 5.116 4.660 0.004 0.000 0.441 361 W C 1.608 178.112 176.519 -0.025 0.000 1.762 361 W CA -0.597 56.753 57.345 0.009 0.000 1.905 361 W CB 1.090 30.548 29.460 -0.003 0.000 1.624 361 W HN 0.820 nan 8.180 nan 0.000 0.717 362 E N 0.229 119.982 120.200 -0.746 0.000 2.153 362 E HA -0.159 4.193 4.350 0.004 0.000 0.194 362 E C 0.383 176.723 176.600 -0.433 0.000 0.988 362 E CA 1.170 57.168 56.400 -0.669 0.000 0.811 362 E CB -0.008 29.092 29.700 -1.000 0.000 0.746 362 E HN 0.251 nan 8.360 nan 0.000 0.466 363 R N -0.690 119.571 120.500 -0.398 0.000 2.867 363 R HA 0.376 4.718 4.340 0.004 0.000 0.268 363 R C 0.961 177.351 176.300 0.150 0.000 1.014 363 R CA -0.333 55.697 56.100 -0.117 0.000 0.946 363 R CB 0.628 30.828 30.300 -0.167 0.000 1.208 363 R HN 0.066 nan 8.270 nan 0.000 0.477 364 C N -1.619 117.789 119.300 0.179 0.000 2.507 364 C HA 0.479 4.942 4.460 0.004 0.000 0.280 364 C C 0.456 175.677 174.990 0.386 0.000 1.345 364 C CA -0.158 59.016 59.018 0.259 0.000 1.736 364 C CB -0.808 27.021 27.740 0.149 0.000 2.060 364 C HN 0.635 nan 8.230 nan 0.000 0.498 365 C N 0.554 120.072 119.300 0.363 0.000 3.171 365 C HA 0.928 5.391 4.460 0.004 0.000 0.308 365 C C 0.158 175.340 174.990 0.319 0.000 1.334 365 C CA 0.253 59.423 59.018 0.253 0.000 1.473 365 C CB 1.006 28.802 27.740 0.093 0.000 1.866 365 C HN 0.956 nan 8.230 nan 0.000 0.465 366 A N 1.210 124.120 122.820 0.150 0.000 2.493 366 A HA 1.007 5.330 4.320 0.004 0.000 0.300 366 A C -1.868 175.698 177.584 -0.030 0.000 1.152 366 A CA -0.697 51.411 52.037 0.120 0.000 0.643 366 A CB 1.445 20.606 19.000 0.268 0.000 1.316 366 A HN 1.057 nan 8.150 nan 0.000 0.469 367 K N -0.868 119.521 120.400 -0.017 0.000 2.551 367 K HA 0.700 5.023 4.320 0.004 0.000 0.269 367 K C -0.349 176.252 176.600 0.002 0.000 0.949 367 K CA -0.183 56.079 56.287 -0.042 0.000 0.849 367 K CB 1.418 33.902 32.500 -0.027 0.000 1.411 367 K HN 0.952 nan 8.250 nan 0.000 0.432 368 T N -2.379 112.190 114.554 0.025 0.000 2.788 368 T HA 0.128 4.480 4.350 0.004 0.000 0.280 368 T C 0.931 175.661 174.700 0.050 0.000 0.984 368 T CA -0.334 61.810 62.100 0.073 0.000 0.972 368 T CB 1.196 70.142 68.868 0.129 0.000 1.039 368 T HN 0.833 nan 8.240 nan 0.000 0.530 369 E N -0.335 119.898 120.200 0.055 0.000 2.208 369 E HA -0.183 4.170 4.350 0.004 0.000 0.193 369 E C 1.679 178.298 176.600 0.031 0.000 0.988 369 E CA 0.778 57.202 56.400 0.039 0.000 0.828 369 E CB -0.081 29.643 29.700 0.040 0.000 0.763 369 E HN 0.783 nan 8.360 nan 0.000 0.478 370 D N -0.539 119.883 120.400 0.037 0.000 2.144 370 D HA -0.143 4.500 4.640 0.004 0.000 0.199 370 D C 1.120 177.431 176.300 0.018 0.000 0.984 370 D CA 1.636 55.653 54.000 0.028 0.000 0.834 370 D CB 0.170 40.990 40.800 0.033 0.000 0.955 370 D HN 0.382 nan 8.370 nan 0.000 0.465 371 G N -0.003 108.808 108.800 0.018 0.000 2.143 371 G HA2 -0.182 3.781 3.960 0.004 0.000 0.175 371 G HA3 -0.182 3.781 3.960 0.004 0.000 0.175 371 G C 0.202 175.092 174.900 -0.016 0.000 1.004 371 G CA 0.250 45.350 45.100 -0.001 0.000 0.671 371 G HN 0.330 nan 8.290 nan 0.000 0.512 372 T N 2.299 116.853 114.554 0.001 0.000 2.794 372 T HA 0.440 4.792 4.350 0.004 0.000 0.296 372 T C 0.287 174.943 174.700 -0.074 0.000 0.949 372 T CA -0.151 61.937 62.100 -0.019 0.000 1.101 372 T CB 1.304 70.213 68.868 0.068 0.000 0.905 372 T HN 0.239 nan 8.240 nan 0.000 0.516 373 E N 2.788 122.895 120.200 -0.154 0.000 2.373 373 E HA 0.302 4.655 4.350 0.004 0.000 0.267 373 E C -0.088 176.331 176.600 -0.302 0.000 1.032 373 E CA 0.005 56.284 56.400 -0.202 0.000 0.889 373 E CB 1.111 30.681 29.700 -0.216 0.000 0.984 373 E HN 0.520 nan 8.360 nan 0.000 0.425 374 I N 2.809 123.165 120.570 -0.356 0.000 2.569 374 I HA 0.363 4.535 4.170 0.004 0.000 0.296 374 I C 0.157 175.961 176.117 -0.522 0.000 1.028 374 I CA -0.903 60.038 61.300 -0.599 0.000 1.082 374 I CB 1.522 39.028 38.000 -0.824 0.000 1.264 374 I HN 0.063 nan 8.210 nan 0.000 0.429 375 R N 4.330 124.469 120.500 -0.601 0.000 2.807 375 R HA 0.653 4.996 4.340 0.004 0.000 0.276 375 R C -1.552 174.387 176.300 -0.601 0.000 0.979 375 R CA -0.891 54.961 56.100 -0.415 0.000 0.928 375 R CB 2.111 32.293 30.300 -0.197 0.000 1.191 375 R HN 0.344 nan 8.270 nan 0.000 0.471 376 F N -0.240 119.700 119.950 -0.017 0.000 2.532 376 F HA 0.530 5.059 4.527 0.004 0.000 0.321 376 F C 0.582 176.404 175.800 0.036 0.000 1.089 376 F CA -0.541 57.443 58.000 -0.026 0.000 0.926 376 F CB 2.390 41.427 39.000 0.061 0.000 1.168 376 F HN 0.458 nan 8.300 nan 0.000 0.459 377 T N -0.132 114.542 114.554 0.201 0.000 2.909 377 T HA 0.591 4.943 4.350 0.004 0.000 0.299 377 T C -1.102 173.732 174.700 0.222 0.000 1.073 377 T CA -1.046 61.178 62.100 0.208 0.000 0.999 377 T CB 2.334 71.284 68.868 0.136 0.000 1.098 377 T HN 0.751 nan 8.240 nan 0.000 0.477 378 R N 0.685 121.313 120.500 0.213 0.000 2.664 378 R HA 0.655 4.997 4.340 0.004 0.000 0.286 378 R C -1.232 175.194 176.300 0.210 0.000 0.967 378 R CA -0.889 55.301 56.100 0.150 0.000 0.933 378 R CB 1.402 31.823 30.300 0.201 0.000 1.146 378 R HN 0.768 nan 8.270 nan 0.000 0.468 379 K N 3.640 124.133 120.400 0.156 0.000 2.756 379 K HA 0.248 4.571 4.320 0.004 0.000 0.218 379 K C -0.546 176.105 176.600 0.084 0.000 1.057 379 K CA -0.419 55.976 56.287 0.181 0.000 1.056 379 K CB 0.121 32.827 32.500 0.342 0.000 1.235 379 K HN 0.869 nan 8.250 nan 0.000 0.547 380 C N 1.023 120.371 119.300 0.081 0.000 0.336 380 C HA -0.335 4.128 4.460 0.004 0.000 0.023 380 C C 1.852 176.863 174.990 0.035 0.000 0.209 380 C CA 1.387 60.440 59.018 0.059 0.000 0.510 380 C CB -1.481 26.291 27.740 0.053 0.000 3.212 380 C HN 1.029 nan 8.230 nan 0.000 1.117 381 N N 2.297 121.003 118.700 0.010 0.000 2.457 381 N HA -0.016 4.726 4.740 0.004 0.000 0.180 381 N C 0.387 175.852 175.510 -0.076 0.000 1.050 381 N CA 1.074 54.120 53.050 -0.008 0.000 0.906 381 N CB -0.423 38.062 38.487 -0.002 0.000 0.968 381 N HN 0.759 nan 8.380 nan 0.000 0.445 382 R N 0.374 120.791 120.500 -0.139 0.000 2.357 382 R HA 0.473 4.815 4.340 0.004 0.000 0.296 382 R C -0.368 175.660 176.300 -0.454 0.000 1.052 382 R CA -0.269 55.632 56.100 -0.332 0.000 0.988 382 R CB 1.173 31.207 30.300 -0.443 0.000 1.025 382 R HN 0.117 nan 8.270 nan 0.000 0.469 383 I N 3.834 124.067 120.570 -0.561 0.000 2.439 383 I HA 0.240 4.412 4.170 0.004 0.000 0.283 383 I C -0.799 174.984 176.117 -0.556 0.000 1.023 383 I CA -0.568 60.371 61.300 -0.601 0.000 1.100 383 I CB 1.008 38.537 38.000 -0.785 0.000 1.238 383 I HN 0.377 nan 8.210 nan 0.000 0.445 384 F N 5.754 125.588 119.950 -0.195 0.000 2.438 384 F HA 0.354 4.883 4.527 0.004 0.000 0.356 384 F C 0.369 176.047 175.800 -0.204 0.000 1.099 384 F CA -0.637 57.256 58.000 -0.179 0.000 1.185 384 F CB 0.982 39.857 39.000 -0.208 0.000 1.115 384 F HN 0.034 nan 8.300 nan 0.000 0.526 385 V N 5.801 125.685 119.914 -0.049 0.000 2.328 385 V HA 0.349 4.471 4.120 0.004 0.000 0.278 385 V C 0.005 175.980 176.094 -0.200 0.000 1.021 385 V CA -0.592 61.555 62.300 -0.255 0.000 0.838 385 V CB 1.054 32.781 31.823 -0.161 0.000 0.999 385 V HN 0.533 nan 8.190 nan 0.000 0.447 386 I N 5.630 125.992 120.570 -0.347 0.000 2.359 386 I HA 0.397 4.570 4.170 0.004 0.000 0.284 386 I C -0.599 175.367 176.117 -0.251 0.000 1.018 386 I CA -0.301 60.885 61.300 -0.190 0.000 1.173 386 I CB 1.042 38.949 38.000 -0.155 0.000 1.326 386 I HN 0.369 nan 8.210 nan 0.000 0.462 387 F N 6.078 125.915 119.950 -0.188 0.000 2.456 387 F HA 0.171 4.700 4.527 0.004 0.000 0.358 387 F C 0.394 176.078 175.800 -0.193 0.000 1.095 387 F CA -0.418 57.474 58.000 -0.180 0.000 1.216 387 F CB 0.638 39.571 39.000 -0.112 0.000 1.125 387 F HN 0.279 nan 8.300 nan 0.000 0.549 388 L N 4.196 125.294 121.223 -0.209 0.000 2.384 388 L HA 0.484 4.827 4.340 0.004 0.000 0.258 388 L C 0.533 177.075 176.870 -0.546 0.000 1.266 388 L CA -0.019 54.447 54.840 -0.623 0.000 1.162 388 L CB -0.938 40.573 42.059 -0.912 0.000 1.375 388 L HN 0.789 nan 8.230 nan 0.000 0.420 389 G N 1.790 110.571 108.800 -0.031 0.000 2.354 389 G HA2 0.064 4.026 3.960 0.004 0.000 0.582 389 G HA3 0.064 4.026 3.960 0.004 0.000 0.582 389 G C -1.256 173.705 174.900 0.101 0.000 1.316 389 G CA -1.043 44.119 45.100 0.102 0.000 0.995 389 G HN 0.088 nan 8.290 nan 0.000 0.573 390 I N 1.818 122.427 120.570 0.064 0.000 2.448 390 I HA 0.312 4.485 4.170 0.004 0.000 0.281 390 I C -2.135 173.965 176.117 -0.027 0.000 1.027 390 I CA -1.784 59.520 61.300 0.006 0.000 1.111 390 I CB 2.169 40.191 38.000 0.035 0.000 1.236 390 I HN 0.205 nan 8.210 nan 0.000 0.452 391 P HA 0.034 nan 4.420 nan 0.000 0.265 391 P C 1.049 178.318 177.300 -0.052 0.000 1.193 391 P CA 0.004 63.062 63.100 -0.069 0.000 0.765 391 P CB 0.598 32.218 31.700 -0.134 0.000 0.823 392 T N -0.449 114.091 114.554 -0.024 0.000 2.985 392 T HA 0.069 4.421 4.350 0.004 0.000 0.266 392 T C 1.037 175.725 174.700 -0.020 0.000 1.076 392 T CA 0.472 62.562 62.100 -0.016 0.000 1.135 392 T CB -0.526 68.339 68.868 -0.005 0.000 0.890 392 T HN 0.453 nan 8.240 nan 0.000 0.480 393 G N 0.257 109.045 108.800 -0.021 0.000 2.420 393 G HA2 0.415 4.378 3.960 0.004 0.000 0.284 393 G HA3 0.415 4.378 3.960 0.004 0.000 0.284 393 G C 0.292 175.177 174.900 -0.026 0.000 1.177 393 G CA -0.600 44.491 45.100 -0.016 0.000 0.841 393 G HN 0.340 nan 8.290 nan 0.000 0.527 394 E N 0.183 120.373 120.200 -0.017 0.000 2.072 394 E HA -0.074 4.279 4.350 0.004 0.000 0.190 394 E C 0.769 177.366 176.600 -0.006 0.000 0.982 394 E CA 0.624 57.013 56.400 -0.017 0.000 0.803 394 E CB 0.105 29.798 29.700 -0.010 0.000 0.755 394 E HN 0.333 nan 8.360 nan 0.000 0.453 395 K N 1.559 121.963 120.400 0.006 0.000 2.383 395 K HA 0.167 4.489 4.320 0.004 0.000 0.286 395 K C -0.946 175.669 176.600 0.025 0.000 1.051 395 K CA 0.286 56.586 56.287 0.022 0.000 0.974 395 K CB 0.222 32.737 32.500 0.024 0.000 0.968 395 K HN -0.058 nan 8.250 nan 0.000 0.475 396 I N 4.774 125.370 120.570 0.043 0.000 2.436 396 I HA 0.255 4.427 4.170 0.004 0.000 0.289 396 I C -0.973 175.210 176.117 0.110 0.000 1.010 396 I CA -1.270 60.071 61.300 0.068 0.000 1.098 396 I CB 2.114 40.143 38.000 0.047 0.000 1.266 396 I HN 0.207 nan 8.210 nan 0.000 0.434 397 V N 7.317 127.297 119.914 0.111 0.000 2.304 397 V HA 0.402 4.525 4.120 0.004 0.000 0.278 397 V C 0.185 176.350 176.094 0.119 0.000 1.018 397 V CA -0.423 61.941 62.300 0.106 0.000 0.814 397 V CB 1.246 33.115 31.823 0.076 0.000 1.021 397 V HN 0.486 nan 8.190 nan 0.000 0.440 398 I N 3.984 124.635 120.570 0.135 0.000 2.395 398 I HA 0.301 4.473 4.170 0.004 0.000 0.289 398 I C 0.648 176.825 176.117 0.099 0.000 1.023 398 I CA -0.241 61.132 61.300 0.121 0.000 1.350 398 I CB 1.035 39.120 38.000 0.142 0.000 1.409 398 I HN 0.592 nan 8.210 nan 0.000 0.507 399 E N 5.376 125.624 120.200 0.079 0.000 2.331 399 E HA 0.090 4.443 4.350 0.004 0.000 0.272 399 E C -0.759 175.881 176.600 0.067 0.000 1.036 399 E CA -0.437 56.001 56.400 0.064 0.000 0.864 399 E CB 0.547 30.275 29.700 0.047 0.000 1.035 399 E HN 0.489 nan 8.360 nan 0.000 0.408 400 D N 1.410 121.842 120.400 0.054 0.000 2.737 400 D HA -0.197 4.445 4.640 0.004 0.000 0.238 400 D C -1.065 175.265 176.300 0.049 0.000 1.157 400 D CA 0.768 54.793 54.000 0.042 0.000 0.694 400 D CB -0.847 39.971 40.800 0.029 0.000 1.021 400 D HN 0.105 nan 8.370 nan 0.000 0.420 401 L N 0.546 121.807 121.223 0.065 0.000 2.549 401 L HA 0.473 4.816 4.340 0.004 0.000 0.259 401 L C -1.481 175.443 176.870 0.091 0.000 0.934 401 L CA -0.356 54.532 54.840 0.080 0.000 0.865 401 L CB 2.083 44.218 42.059 0.127 0.000 1.352 401 L HN 0.089 nan 8.230 nan 0.000 0.410 402 N N 4.178 122.931 118.700 0.089 0.000 2.277 402 N HA 0.801 5.544 4.740 0.004 0.000 0.286 402 N C -1.833 173.754 175.510 0.129 0.000 1.140 402 N CA -0.763 52.351 53.050 0.108 0.000 0.799 402 N CB 2.280 40.812 38.487 0.075 0.000 1.596 402 N HN 0.434 nan 8.380 nan 0.000 0.473 403 L N 1.250 122.576 121.223 0.173 0.000 2.385 403 L HA 0.421 4.763 4.340 0.004 0.000 0.273 403 L C 0.882 177.872 176.870 0.200 0.000 0.990 403 L CA -0.510 54.440 54.840 0.183 0.000 0.821 403 L CB 2.012 44.174 42.059 0.173 0.000 1.279 403 L HN 0.609 nan 8.230 nan 0.000 0.412 404 S N 1.476 117.262 115.700 0.144 0.000 2.353 404 S HA -0.047 4.425 4.470 0.004 0.000 0.222 404 S C 0.736 175.417 174.600 0.135 0.000 1.035 404 S CA 1.846 60.113 58.200 0.112 0.000 1.025 404 S CB 0.064 63.312 63.200 0.080 0.000 0.902 404 S HN 0.855 nan 8.310 nan 0.000 0.440 405 A N -1.305 121.625 122.820 0.184 0.000 5.463 405 A HA 0.623 4.946 4.320 0.004 0.000 0.118 405 A C 0.576 178.334 177.584 0.289 0.000 1.089 405 A CA 0.272 52.440 52.037 0.218 0.000 1.812 405 A CB -0.504 18.559 19.000 0.105 0.000 2.637 405 A HN 1.508 nan 8.150 nan 0.000 1.194 406 G N -1.508 107.412 108.800 0.200 0.000 2.499 406 G HA2 0.400 4.363 3.960 0.004 0.000 0.232 406 G HA3 0.400 4.363 3.960 0.004 0.000 0.232 406 G C 0.291 175.320 174.900 0.215 0.000 1.251 406 G CA 0.650 45.844 45.100 0.157 0.000 0.917 406 G HN 2.726 nan 8.290 nan 0.000 0.580 407 T N -2.441 112.190 114.554 0.129 0.000 2.965 407 T HA 0.605 4.957 4.350 0.004 0.000 0.306 407 T C -0.518 174.176 174.700 -0.008 0.000 0.991 407 T CA 0.096 62.275 62.100 0.132 0.000 1.001 407 T CB 1.326 70.245 68.868 0.086 0.000 0.984 407 T HN 1.427 nan 8.240 nan 0.000 0.446 408 V N 6.136 125.989 119.914 -0.101 0.000 2.432 408 V HA 0.673 4.795 4.120 0.004 0.000 0.275 408 V C 0.542 176.619 176.094 -0.028 0.000 1.043 408 V CA -0.621 61.533 62.300 -0.244 0.000 0.925 408 V CB 0.573 31.997 31.823 -0.665 0.000 0.985 408 V HN 1.018 nan 8.190 nan 0.000 0.466 409 R N 3.359 123.859 120.500 0.000 0.000 2.740 409 R HA 0.462 4.804 4.340 0.004 0.000 0.273 409 R C -0.705 175.667 176.300 0.120 0.000 0.998 409 R CA -0.883 55.261 56.100 0.073 0.000 0.900 409 R CB 1.565 31.901 30.300 0.061 0.000 1.223 409 R HN 0.755 nan 8.270 nan 0.000 0.466 410 H N 3.045 122.154 119.070 0.065 0.000 2.899 410 H HA -0.009 4.550 4.556 0.004 0.000 0.303 410 H C 0.018 175.425 175.328 0.131 0.000 1.042 410 H CA 0.139 56.247 56.048 0.100 0.000 1.479 410 H CB 0.605 30.404 29.762 0.063 0.000 1.493 410 H HN 0.660 nan 8.280 nan 0.000 0.534 411 F N 5.455 125.190 119.950 -0.359 0.000 2.046 411 F HA -0.257 4.272 4.527 0.004 0.000 0.297 411 F C 1.734 177.445 175.800 -0.148 0.000 1.123 411 F CA 1.475 59.380 58.000 -0.158 0.000 1.199 411 F CB -0.370 38.605 39.000 -0.042 0.000 0.972 411 F HN 0.531 nan 8.300 nan 0.000 0.474 412 L N 0.462 121.458 121.223 -0.378 0.000 2.017 412 L HA -0.157 4.185 4.340 0.004 0.000 0.208 412 L C 2.765 179.526 176.870 -0.181 0.000 1.073 412 L CA 2.580 57.216 54.840 -0.340 0.000 0.745 412 L CB -1.150 40.892 42.059 -0.028 0.000 0.894 412 L HN 0.527 nan 8.230 nan 0.000 0.432 413 T N -4.292 110.335 114.554 0.122 0.000 2.851 413 T HA 0.178 4.530 4.350 0.004 0.000 0.262 413 T C 1.564 176.270 174.700 0.010 0.000 1.043 413 T CA 0.731 62.881 62.100 0.083 0.000 1.140 413 T CB -0.341 68.604 68.868 0.128 0.000 0.872 413 T HN 0.553 nan 8.240 nan 0.000 0.446 414 G N 1.981 110.803 108.800 0.037 0.000 2.159 414 G HA2 -0.211 3.751 3.960 0.004 0.000 0.227 414 G HA3 -0.211 3.751 3.960 0.004 0.000 0.227 414 G C -0.190 174.733 174.900 0.038 0.000 0.986 414 G CA 0.108 45.203 45.100 -0.008 0.000 0.651 414 G HN 1.057 nan 8.290 nan 0.000 0.523 415 E N 0.338 120.584 120.200 0.077 0.000 2.249 415 E HA 0.617 4.970 4.350 0.004 0.000 0.280 415 E C 0.445 177.093 176.600 0.079 0.000 1.016 415 E CA -1.010 55.424 56.400 0.057 0.000 0.830 415 E CB 1.291 31.008 29.700 0.029 0.000 1.081 415 E HN 0.341 nan 8.360 nan 0.000 0.395 416 R N 3.063 123.602 120.500 0.065 0.000 2.643 416 R HA 0.216 4.558 4.340 0.004 0.000 0.270 416 R C -0.508 175.849 176.300 0.095 0.000 1.061 416 R CA -0.045 56.104 56.100 0.083 0.000 1.107 416 R CB 0.411 30.757 30.300 0.077 0.000 0.999 416 R HN 0.594 nan 8.270 nan 0.000 0.460 417 L N 1.111 122.411 121.223 0.129 0.000 2.301 417 L HA 0.397 4.740 4.340 0.004 0.000 0.264 417 L C -0.016 176.984 176.870 0.217 0.000 1.016 417 L CA -0.904 54.021 54.840 0.142 0.000 0.821 417 L CB 1.933 44.075 42.059 0.137 0.000 1.346 417 L HN 0.561 nan 8.230 nan 0.000 0.429 418 S N 0.764 116.574 115.700 0.183 0.000 2.554 418 S HA 0.747 5.220 4.470 0.004 0.000 0.278 418 S C -0.842 173.939 174.600 0.303 0.000 1.242 418 S CA -0.410 57.900 58.200 0.182 0.000 1.051 418 S CB 0.380 63.627 63.200 0.078 0.000 0.986 418 S HN 0.406 nan 8.310 nan 0.000 0.502 419 F N 1.386 121.361 119.950 0.040 0.000 2.686 419 F HA 0.841 5.370 4.527 0.004 0.000 0.311 419 F C -1.432 174.393 175.800 0.042 0.000 1.128 419 F CA -1.201 56.828 58.000 0.048 0.000 0.946 419 F CB 1.049 40.085 39.000 0.061 0.000 1.336 419 F HN 0.660 nan 8.300 nan 0.000 0.457 420 K N 0.845 121.293 120.400 0.079 0.000 2.572 420 K HA 0.451 4.773 4.320 0.004 0.000 0.263 420 K C -2.141 174.519 176.600 0.099 0.000 0.932 420 K CA -0.996 55.273 56.287 -0.029 0.000 0.838 420 K CB 1.572 34.041 32.500 -0.052 0.000 1.366 420 K HN 0.501 nan 8.250 nan 0.000 0.425 421 N N 1.523 120.271 118.700 0.080 0.000 2.401 421 N HA 0.181 4.923 4.740 0.004 0.000 0.255 421 N C -0.969 174.576 175.510 0.058 0.000 1.110 421 N CA -0.383 52.724 53.050 0.094 0.000 0.949 421 N CB 1.378 39.919 38.487 0.090 0.000 1.110 421 N HN 0.401 nan 8.380 nan 0.000 0.490 422 V N 1.972 121.923 119.914 0.062 0.000 2.275 422 V HA 0.533 4.656 4.120 0.004 0.000 0.272 422 V C 1.176 177.295 176.094 0.042 0.000 1.028 422 V CA -0.292 62.035 62.300 0.044 0.000 0.810 422 V CB 0.193 32.043 31.823 0.044 0.000 1.043 422 V HN 0.930 nan 8.190 nan 0.000 0.453 423 G N 5.495 114.315 108.800 0.033 0.000 2.583 423 G HA2 -0.337 3.626 3.960 0.004 0.000 0.292 423 G HA3 -0.337 3.626 3.960 0.004 0.000 0.292 423 G C 0.953 175.873 174.900 0.034 0.000 1.203 423 G CA 0.688 45.805 45.100 0.029 0.000 0.987 423 G HN 0.883 nan 8.290 nan 0.000 0.554 424 K N 0.869 121.288 120.400 0.032 0.000 2.296 424 K HA 0.077 4.399 4.320 0.004 0.000 0.200 424 K C 0.819 177.447 176.600 0.047 0.000 1.048 424 K CA 1.118 57.425 56.287 0.033 0.000 0.966 424 K CB -0.104 32.411 32.500 0.025 0.000 0.754 424 K HN 0.422 nan 8.250 nan 0.000 0.466 425 N N 1.260 119.992 118.700 0.053 0.000 2.447 425 N HA 0.313 5.055 4.740 0.004 0.000 0.271 425 N C -0.972 174.590 175.510 0.087 0.000 1.226 425 N CA -0.563 52.528 53.050 0.068 0.000 0.980 425 N CB 1.380 39.904 38.487 0.062 0.000 1.206 425 N HN 0.183 nan 8.380 nan 0.000 0.558 426 L N -0.463 120.824 121.223 0.108 0.000 2.438 426 L HA 0.405 4.748 4.340 0.004 0.000 0.270 426 L C -0.949 176.009 176.870 0.146 0.000 0.972 426 L CA -0.536 54.388 54.840 0.140 0.000 0.831 426 L CB 1.508 43.667 42.059 0.166 0.000 1.273 426 L HN 0.426 nan 8.230 nan 0.000 0.405 427 E N 4.859 125.147 120.200 0.147 0.000 2.197 427 E HA 0.465 4.818 4.350 0.004 0.000 0.281 427 E C -1.200 175.507 176.600 0.179 0.000 0.995 427 E CA -0.640 55.841 56.400 0.136 0.000 0.808 427 E CB 2.860 32.618 29.700 0.098 0.000 1.093 427 E HN 0.467 nan 8.360 nan 0.000 0.394 428 I N 1.622 122.289 120.570 0.161 0.000 2.478 428 I HA 0.165 4.338 4.170 0.004 0.000 0.287 428 I C -0.989 175.196 176.117 0.113 0.000 1.042 428 I CA -0.157 61.248 61.300 0.174 0.000 1.067 428 I CB 2.013 40.117 38.000 0.174 0.000 1.233 428 I HN 0.294 nan 8.210 nan 0.000 0.431 429 T N 6.814 121.434 114.554 0.109 0.000 2.743 429 T HA 0.520 4.872 4.350 0.004 0.000 0.293 429 T C -0.462 174.268 174.700 0.049 0.000 0.945 429 T CA -0.352 61.787 62.100 0.064 0.000 1.030 429 T CB 0.724 69.627 68.868 0.058 0.000 0.912 429 T HN 0.322 nan 8.240 nan 0.000 0.483 430 V N 6.928 126.850 119.914 0.014 0.000 2.349 430 V HA 0.317 4.440 4.120 0.004 0.000 0.284 430 V C -2.334 173.740 176.094 -0.034 0.000 1.014 430 V CA -2.326 59.969 62.300 -0.009 0.000 0.826 430 V CB 1.222 33.025 31.823 -0.033 0.000 1.009 430 V HN 0.649 nan 8.190 nan 0.000 0.431 431 P HA 0.083 nan 4.420 nan 0.000 0.265 431 P C 0.848 178.107 177.300 -0.068 0.000 1.193 431 P CA -0.001 63.069 63.100 -0.051 0.000 0.765 431 P CB 0.791 32.457 31.700 -0.056 0.000 0.823 432 K N 4.055 124.426 120.400 -0.048 0.000 2.160 432 K HA -0.250 4.072 4.320 0.004 0.000 0.206 432 K C 1.797 178.365 176.600 -0.053 0.000 1.047 432 K CA 1.603 57.864 56.287 -0.044 0.000 0.930 432 K CB -0.089 32.394 32.500 -0.028 0.000 0.720 432 K HN 0.316 nan 8.250 nan 0.000 0.450 433 K N 0.849 121.213 120.400 -0.060 0.000 2.034 433 K HA -0.208 4.114 4.320 0.004 0.000 0.214 433 K C 2.013 178.548 176.600 -0.108 0.000 1.051 433 K CA 1.879 58.125 56.287 -0.069 0.000 0.931 433 K CB -0.186 32.273 32.500 -0.069 0.000 0.715 433 K HN 0.190 nan 8.250 nan 0.000 0.446 434 L N 0.726 121.838 121.223 -0.186 0.000 2.072 434 L HA -0.117 4.225 4.340 0.004 0.000 0.205 434 L C 2.525 179.270 176.870 -0.207 0.000 1.079 434 L CA 0.617 55.229 54.840 -0.381 0.000 0.752 434 L CB -0.362 41.269 42.059 -0.714 0.000 0.906 434 L HN 0.215 nan 8.230 nan 0.000 0.436 435 L N -0.166 120.996 121.223 -0.102 0.000 2.079 435 L HA -0.225 4.118 4.340 0.004 0.000 0.210 435 L C 2.294 179.179 176.870 0.025 0.000 1.081 435 L CA 1.383 56.216 54.840 -0.012 0.000 0.752 435 L CB -0.438 41.600 42.059 -0.036 0.000 0.896 435 L HN 0.309 nan 8.230 nan 0.000 0.433 436 E N -0.887 119.315 120.200 0.002 0.000 2.482 436 E HA -0.123 4.229 4.350 0.004 0.000 0.196 436 E C 1.984 178.609 176.600 0.041 0.000 1.047 436 E CA 1.177 57.589 56.400 0.020 0.000 0.869 436 E CB 0.090 29.791 29.700 0.002 0.000 0.836 436 E HN 0.599 nan 8.360 nan 0.000 0.520 437 T N -1.537 113.048 114.554 0.052 0.000 3.035 437 T HA -0.030 4.323 4.350 0.004 0.000 0.259 437 T C 0.754 175.543 174.700 0.148 0.000 1.078 437 T CA 0.039 62.187 62.100 0.080 0.000 1.132 437 T CB 0.130 69.040 68.868 0.071 0.000 0.900 437 T HN -0.172 nan 8.240 nan 0.000 0.480 438 D N 2.220 122.748 120.400 0.214 0.000 2.345 438 D HA 0.338 4.980 4.640 0.004 0.000 0.247 438 D C -0.635 175.821 176.300 0.261 0.000 1.108 438 D CA 0.203 54.389 54.000 0.310 0.000 0.894 438 D CB 1.597 42.594 40.800 0.329 0.000 1.203 438 D HN 0.272 nan 8.370 nan 0.000 0.430 439 S N 1.998 117.915 115.700 0.361 0.000 2.456 439 S HA 0.412 4.885 4.470 0.004 0.000 0.316 439 S C 1.287 176.083 174.600 0.328 0.000 1.089 439 S CA -0.533 57.848 58.200 0.301 0.000 1.101 439 S CB -0.082 63.304 63.200 0.310 0.000 0.995 439 S HN 0.563 nan 8.310 nan 0.000 0.468 440 I N 1.707 122.391 120.570 0.191 0.000 4.381 440 I HA -0.306 3.867 4.170 0.004 0.000 0.070 440 I C 0.627 176.846 176.117 0.170 0.000 0.586 440 I CA 1.712 63.082 61.300 0.117 0.000 1.055 440 I CB -1.874 36.112 38.000 -0.024 0.000 0.943 440 I HN 0.693 nan 8.210 nan 0.000 0.171 441 T N 0.602 115.265 114.554 0.181 0.000 2.812 441 T HA 0.657 5.009 4.350 0.004 0.000 0.282 441 T C -0.694 174.027 174.700 0.034 0.000 0.990 441 T CA -0.758 61.410 62.100 0.113 0.000 0.960 441 T CB 2.256 71.179 68.868 0.091 0.000 0.948 441 T HN 0.331 nan 8.240 nan 0.000 0.438 442 L N 4.446 125.719 121.223 0.082 0.000 2.410 442 L HA 0.608 4.951 4.340 0.004 0.000 0.273 442 L C -0.869 176.075 176.870 0.124 0.000 1.144 442 L CA 0.065 54.941 54.840 0.061 0.000 0.863 442 L CB 0.326 42.285 42.059 -0.166 0.000 1.140 442 L HN 0.628 nan 8.230 nan 0.000 0.463 443 V N 6.484 126.456 119.914 0.097 0.000 2.540 443 V HA 0.511 4.633 4.120 0.004 0.000 0.302 443 V C -0.221 175.932 176.094 0.099 0.000 1.035 443 V CA -0.617 61.728 62.300 0.075 0.000 0.873 443 V CB 1.535 33.322 31.823 -0.061 0.000 0.992 443 V HN 0.609 nan 8.190 nan 0.000 0.428 444 L N 3.480 124.787 121.223 0.140 0.000 2.319 444 L HA 0.674 5.016 4.340 0.004 0.000 0.267 444 L C -0.136 176.795 176.870 0.102 0.000 1.011 444 L CA -0.417 54.500 54.840 0.127 0.000 0.818 444 L CB 1.720 43.870 42.059 0.152 0.000 1.316 444 L HN 0.757 nan 8.230 nan 0.000 0.432 445 E N 0.552 120.788 120.200 0.060 0.000 2.246 445 E HA 0.775 5.128 4.350 0.004 0.000 0.266 445 E C -1.700 174.821 176.600 -0.132 0.000 0.880 445 E CA -0.676 55.696 56.400 -0.047 0.000 0.762 445 E CB 1.935 31.675 29.700 0.067 0.000 1.180 445 E HN 0.710 nan 8.360 nan 0.000 0.416 446 A N 3.231 125.911 122.820 -0.234 0.000 2.401 446 A HA 0.766 5.089 4.320 0.004 0.000 0.310 446 A C -1.105 176.355 177.584 -0.207 0.000 1.075 446 A CA -0.526 51.376 52.037 -0.225 0.000 0.746 446 A CB 1.583 20.425 19.000 -0.265 0.000 1.277 446 A HN 0.392 nan 8.150 nan 0.000 0.425 447 V N 0.000 119.838 119.914 -0.127 0.000 2.409 447 V HA 0.000 4.122 4.120 0.004 0.000 0.244 447 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 447 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556