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 3ltf_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHKIcIGTK SRLSVPSNKE HHYRNLRDRY TNcTYVDGNL ELTWLPNENL DATA SEQUENCE DLSFLDNIRE VTGYILISHV DVKKVVFPKL QIIRGRTLFS LSXXEEKYAL DATA SEQUENCE FVTYSKMYTL EIPDLRDVLN GQVGFHNNYN LcHMRTIQWS EIVSNGTDAY DATA SEQUENCE XXXXXXAPER EcPKcHEScT HGcWGEGPKN cQKFSKLTcS PQcAGGRcYG DATA SEQUENCE PKPREccHLF cAGGcTGPTQ KDcIAcKNFF DEGVcKEEcP PMRKYNPTTY DATA SEQUENCE VLETNPEGKY AYGATcVKEc PGHLLRDNGA cVRScPQDKM DKGGEcVPcN DATA SEQUENCE GPcPKTcPGV TVLHAGNIDS FRNcTVIDGN IRILDQTFSG FQDVYANYTM DATA SEQUENCE GPRYIPLDPE RLEVFSTVKE ITGYLNIEGT HPQFRNLSYF RNLETIHGRQ DATA SEQUENCE LMESMFAALA IVKSSLYSLE MRNLKQISSG SVVIQHNRDL cYVSNIRWPA DATA SEQUENCE IQKEPEQKVW VNENLRADLc EKNGTIcSDQ cNEDGcWGAG TDQcLNcKNF DATA SEQUENCE NFNGTcIADc GYISNAYKFD NRTcKIcHXX XXXcN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.349 175.328 0.034 0.000 0.993 -2 H CA 0.000 56.049 56.048 0.002 0.000 1.023 -2 H CB 0.000 29.767 29.762 0.008 0.000 1.292 -1 H N 0.061 119.282 119.070 0.252 0.000 2.992 -1 H HA -0.229 4.360 4.556 0.055 0.000 0.266 -1 H C 0.973 176.435 175.328 0.224 0.000 1.200 -1 H CA 2.557 58.702 56.048 0.161 0.000 1.135 -1 H CB -2.737 27.069 29.762 0.075 0.000 1.282 -1 H HN 0.945 nan 8.280 nan 0.000 0.351 0 H N -1.240 117.941 119.070 0.185 0.000 1.472 0 H HA -0.217 4.372 4.556 0.055 0.000 0.090 0 H C 0.881 176.269 175.328 0.101 0.000 0.607 0 H CA 3.055 59.197 56.048 0.156 0.000 1.899 0 H CB -0.862 28.973 29.762 0.123 0.000 2.254 0 H HN 1.132 nan 8.280 nan 0.000 0.961 1 K N 1.173 121.754 120.400 0.301 0.000 2.637 1 K HA 0.501 4.854 4.320 0.055 0.000 0.248 1 K C -1.420 175.318 176.600 0.229 0.000 0.971 1 K CA -0.123 56.285 56.287 0.201 0.000 0.858 1 K CB 0.924 33.538 32.500 0.190 0.000 1.170 1 K HN 0.352 nan 8.250 nan 0.000 0.443 2 I N 3.824 124.523 120.570 0.214 0.000 2.440 2 I HA 0.367 4.570 4.170 0.055 0.000 0.294 2 I C -0.240 175.970 176.117 0.155 0.000 0.995 2 I CA -0.858 60.620 61.300 0.296 0.000 1.306 2 I CB 1.338 39.554 38.000 0.360 0.000 1.407 2 I HN 0.581 nan 8.210 nan 0.000 0.501 3 c N 5.851 124.531 118.600 0.133 0.000 2.667 3 c HA 0.574 5.177 4.570 0.055 0.000 0.323 3 c C -0.140 173.931 174.090 -0.032 0.000 1.214 3 c CA -0.653 55.684 56.329 0.015 0.000 1.721 3 c CB 1.676 44.220 42.510 0.057 0.000 2.275 3 c HN 0.438 nan 8.230 nan 0.000 0.491 4 I N 2.598 123.100 120.570 -0.114 0.000 2.331 4 I HA 0.373 4.576 4.170 0.055 0.000 0.292 4 I C 1.004 177.081 176.117 -0.066 0.000 0.998 4 I CA 0.341 61.570 61.300 -0.118 0.000 1.267 4 I CB 0.279 38.176 38.000 -0.172 0.000 1.386 4 I HN 0.886 nan 8.210 nan 0.000 0.476 5 G N 4.847 113.635 108.800 -0.021 0.000 2.570 5 G HA2 0.487 4.480 3.960 0.055 0.000 0.276 5 G HA3 0.487 4.480 3.960 0.055 0.000 0.276 5 G C -0.208 174.704 174.900 0.021 0.000 1.346 5 G CA -0.137 44.987 45.100 0.040 0.000 1.034 5 G HN 0.664 nan 8.290 nan 0.000 0.512 6 T N -2.903 111.679 114.554 0.046 0.000 2.908 6 T HA 0.535 4.918 4.350 0.055 0.000 0.290 6 T C 0.392 175.124 174.700 0.053 0.000 1.034 6 T CA -0.911 61.223 62.100 0.057 0.000 1.010 6 T CB 2.582 71.508 68.868 0.098 0.000 1.068 6 T HN 0.406 nan 8.240 nan 0.000 0.481 7 K N 0.641 121.091 120.400 0.083 0.000 2.308 7 K HA 0.143 4.497 4.320 0.055 0.000 0.197 7 K C 0.916 177.618 176.600 0.170 0.000 1.049 7 K CA 0.131 56.490 56.287 0.121 0.000 0.991 7 K CB 0.380 32.943 32.500 0.105 0.000 0.836 7 K HN 0.733 nan 8.250 nan 0.000 0.500 8 S N 3.263 119.050 115.700 0.145 0.000 2.670 8 S HA 0.059 4.562 4.470 0.055 0.000 0.328 8 S C -0.131 174.592 174.600 0.205 0.000 1.179 8 S CA -0.711 57.579 58.200 0.149 0.000 1.194 8 S CB -0.472 62.791 63.200 0.105 0.000 1.359 8 S HN 0.193 nan 8.310 nan 0.000 0.555 9 R N 1.812 122.466 120.500 0.256 0.000 2.407 9 R HA 0.655 5.028 4.340 0.055 0.000 0.303 9 R C -0.079 176.422 176.300 0.335 0.000 0.981 9 R CA -1.124 55.182 56.100 0.342 0.000 0.905 9 R CB 0.240 30.849 30.300 0.516 0.000 1.099 9 R HN 0.341 nan 8.270 nan 0.000 0.459 10 L N 0.710 122.139 121.223 0.344 0.000 4.367 10 L HA -0.238 4.135 4.340 0.055 0.000 0.424 10 L C -0.393 176.742 176.870 0.443 0.000 1.152 10 L CA 1.713 56.800 54.840 0.412 0.000 0.974 10 L CB -1.276 41.039 42.059 0.428 0.000 2.012 10 L HN 0.895 nan 8.230 nan 0.000 0.922 11 S N -1.043 114.843 115.700 0.310 0.000 2.475 11 S HA 0.558 5.061 4.470 0.055 0.000 0.281 11 S C -0.116 174.397 174.600 -0.145 0.000 1.198 11 S CA -0.071 58.183 58.200 0.091 0.000 1.063 11 S CB 1.480 64.711 63.200 0.052 0.000 0.972 11 S HN 0.406 nan 8.310 nan 0.000 0.486 12 V N 7.783 127.371 119.914 -0.543 0.000 2.488 12 V HA 0.586 4.739 4.120 0.055 0.000 0.277 12 V C -2.156 173.502 176.094 -0.726 0.000 1.046 12 V CA -1.741 59.814 62.300 -1.242 0.000 0.986 12 V CB 0.847 31.760 31.823 -1.517 0.000 0.989 12 V HN 0.901 nan 8.190 nan 0.000 0.475 13 P HA 0.347 nan 4.420 nan 0.000 0.288 13 P C 0.526 177.616 177.300 -0.350 0.000 1.267 13 P CA -0.340 62.499 63.100 -0.435 0.000 0.815 13 P CB 1.779 33.214 31.700 -0.442 0.000 0.989 14 S N 1.487 117.039 115.700 -0.247 0.000 2.368 14 S HA -0.083 4.420 4.470 0.055 0.000 0.224 14 S C 0.898 175.421 174.600 -0.127 0.000 1.029 14 S CA 0.560 58.645 58.200 -0.191 0.000 0.988 14 S CB -0.506 62.593 63.200 -0.169 0.000 0.838 14 S HN 0.575 nan 8.310 nan 0.000 0.462 15 N N 0.771 119.418 118.700 -0.089 0.000 2.446 15 N HA 0.350 5.123 4.740 0.055 0.000 0.265 15 N C -0.178 175.397 175.510 0.108 0.000 0.975 15 N CA -0.267 52.802 53.050 0.031 0.000 0.928 15 N CB 1.698 40.251 38.487 0.110 0.000 1.160 15 N HN -0.023 nan 8.380 nan 0.000 0.495 16 K N 2.560 123.026 120.400 0.110 0.000 2.155 16 K HA -0.024 4.329 4.320 0.055 0.000 0.203 16 K C 1.882 178.605 176.600 0.205 0.000 1.052 16 K CA 1.585 57.974 56.287 0.169 0.000 0.948 16 K CB -0.056 32.529 32.500 0.141 0.000 0.728 16 K HN 0.735 nan 8.250 nan 0.000 0.448 17 E N 0.486 120.772 120.200 0.144 0.000 2.046 17 E HA -0.167 4.216 4.350 0.055 0.000 0.190 17 E C 1.815 178.454 176.600 0.066 0.000 0.982 17 E CA 1.443 57.895 56.400 0.087 0.000 0.800 17 E CB -0.843 28.848 29.700 -0.015 0.000 0.756 17 E HN 0.474 nan 8.360 nan 0.000 0.449 18 H N -1.085 118.012 119.070 0.045 0.000 2.352 18 H HA -0.137 4.452 4.556 0.055 0.000 0.299 18 H C 2.333 177.668 175.328 0.012 0.000 1.097 18 H CA 1.950 57.992 56.048 -0.009 0.000 1.311 18 H CB -0.203 29.531 29.762 -0.047 0.000 1.377 18 H HN 0.637 nan 8.280 nan 0.000 0.504 19 H N 0.272 119.409 119.070 0.113 0.000 2.357 19 H HA -0.171 4.418 4.556 0.055 0.000 0.301 19 H C 2.292 177.657 175.328 0.061 0.000 1.082 19 H CA 1.792 57.879 56.048 0.065 0.000 1.342 19 H CB -0.491 29.328 29.762 0.095 0.000 1.389 19 H HN 0.313 nan 8.280 nan 0.000 0.511 20 Y N 1.209 121.466 120.300 -0.071 0.000 2.145 20 Y HA -0.172 4.411 4.550 0.055 0.000 0.286 20 Y C 2.515 178.304 175.900 -0.185 0.000 1.145 20 Y CA 1.855 59.883 58.100 -0.120 0.000 1.148 20 Y CB -0.287 38.180 38.460 0.011 0.000 0.981 20 Y HN 0.063 nan 8.280 nan 0.000 0.507 21 R N 0.165 120.546 120.500 -0.199 0.000 2.139 21 R HA -0.201 4.173 4.340 0.055 0.000 0.243 21 R C 1.932 177.991 176.300 -0.401 0.000 1.145 21 R CA 1.442 57.360 56.100 -0.303 0.000 0.976 21 R CB -0.369 29.833 30.300 -0.165 0.000 0.866 21 R HN 0.444 nan 8.270 nan 0.000 0.449 22 N N 0.667 119.148 118.700 -0.365 0.000 2.106 22 N HA -0.101 4.672 4.740 0.055 0.000 0.188 22 N C 1.894 177.110 175.510 -0.489 0.000 1.029 22 N CA 1.082 53.890 53.050 -0.403 0.000 0.848 22 N CB -0.195 38.119 38.487 -0.287 0.000 1.007 22 N HN 0.175 nan 8.380 nan 0.000 0.423 23 L N 0.780 121.663 121.223 -0.566 0.000 2.083 23 L HA -0.092 4.282 4.340 0.055 0.000 0.209 23 L C 2.611 178.877 176.870 -1.005 0.000 1.083 23 L CA 0.901 55.369 54.840 -0.619 0.000 0.752 23 L CB -0.271 41.456 42.059 -0.553 0.000 0.899 23 L HN 0.152 nan 8.230 nan 0.000 0.433 24 R N 0.261 120.072 120.500 -1.148 0.000 2.081 24 R HA -0.184 4.190 4.340 0.055 0.000 0.235 24 R C 1.815 177.842 176.300 -0.454 0.000 1.131 24 R CA 1.915 57.438 56.100 -0.961 0.000 0.960 24 R CB -0.094 29.745 30.300 -0.768 0.000 0.856 24 R HN 0.254 nan 8.270 nan 0.000 0.436 25 D N -0.336 119.835 120.400 -0.382 0.000 2.144 25 D HA -0.162 4.511 4.640 0.055 0.000 0.200 25 D C 1.900 178.176 176.300 -0.040 0.000 0.978 25 D CA 1.188 55.076 54.000 -0.186 0.000 0.833 25 D CB -0.132 40.499 40.800 -0.282 0.000 0.961 25 D HN 0.283 nan 8.370 nan 0.000 0.470 26 R N -0.732 119.646 120.500 -0.204 0.000 2.073 26 R HA -0.088 4.285 4.340 0.055 0.000 0.229 26 R C 1.343 177.444 176.300 -0.332 0.000 1.120 26 R CA 1.167 57.147 56.100 -0.199 0.000 0.967 26 R CB -0.179 29.779 30.300 -0.569 0.000 0.862 26 R HN 0.261 nan 8.270 nan 0.000 0.436 27 Y N 0.100 120.365 120.300 -0.058 0.000 2.444 27 Y HA 0.257 4.839 4.550 0.055 0.000 0.249 27 Y C 0.245 176.222 175.900 0.129 0.000 1.134 27 Y CA -0.457 57.678 58.100 0.057 0.000 1.261 27 Y CB 0.854 39.406 38.460 0.153 0.000 1.143 27 Y HN -0.070 nan 8.280 nan 0.000 0.523 28 T N 2.078 116.751 114.554 0.198 0.000 2.940 28 T HA -0.048 4.335 4.350 0.055 0.000 0.309 28 T C 0.570 175.360 174.700 0.150 0.000 1.056 28 T CA 0.230 62.444 62.100 0.190 0.000 1.137 28 T CB 0.159 69.103 68.868 0.126 0.000 0.976 28 T HN 0.410 nan 8.240 nan 0.000 0.547 29 N N -1.159 117.627 118.700 0.143 0.000 2.857 29 N HA -0.189 4.584 4.740 0.055 0.000 0.242 29 N C 0.348 175.946 175.510 0.147 0.000 0.983 29 N CA 0.683 53.809 53.050 0.128 0.000 0.934 29 N CB -1.871 36.681 38.487 0.108 0.000 1.115 29 N HN 0.721 nan 8.380 nan 0.000 0.593 30 c N 1.306 120.007 118.600 0.168 0.000 2.653 30 c HA 0.343 4.946 4.570 0.055 0.000 0.421 30 c C 2.288 176.480 174.090 0.170 0.000 1.334 30 c CA 0.941 57.383 56.329 0.187 0.000 1.885 30 c CB 0.040 42.702 42.510 0.252 0.000 2.645 30 c HN 0.623 nan 8.230 nan 0.000 0.601 31 T N 1.363 116.025 114.554 0.179 0.000 2.987 31 T HA 0.165 4.548 4.350 0.055 0.000 0.248 31 T C -0.168 174.650 174.700 0.196 0.000 0.997 31 T CA 0.152 62.337 62.100 0.142 0.000 1.013 31 T CB -0.079 68.844 68.868 0.092 0.000 1.077 31 T HN 0.713 nan 8.240 nan 0.000 0.483 32 Y N 2.108 122.458 120.300 0.083 0.000 2.349 32 Y HA 0.625 5.206 4.550 0.053 0.000 0.324 32 Y C -1.089 174.868 175.900 0.096 0.000 1.005 32 Y CA -1.675 56.464 58.100 0.064 0.000 1.240 32 Y CB 1.904 40.401 38.460 0.063 0.000 1.117 32 Y HN 0.104 nan 8.280 nan 0.000 0.463 33 V N 6.537 126.320 119.914 -0.219 0.000 2.348 33 V HA 0.321 4.474 4.120 0.055 0.000 0.270 33 V C -0.637 175.242 176.094 -0.358 0.000 1.037 33 V CA -0.247 61.971 62.300 -0.138 0.000 0.872 33 V CB 0.777 32.641 31.823 0.069 0.000 1.002 33 V HN 0.819 nan 8.190 nan 0.000 0.464 34 D N 5.723 125.977 120.400 -0.244 0.000 2.402 34 D HA 0.605 5.278 4.640 0.055 0.000 0.235 34 D C 0.408 176.649 176.300 -0.098 0.000 1.226 34 D CA 1.630 55.525 54.000 -0.176 0.000 0.918 34 D CB 0.319 41.183 40.800 0.107 0.000 1.043 34 D HN 1.209 nan 8.370 nan 0.000 0.506 35 G N 3.206 111.929 108.800 -0.128 0.000 2.318 35 G HA2 -0.131 3.862 3.960 0.055 0.000 0.367 35 G HA3 -0.131 3.862 3.960 0.055 0.000 0.367 35 G C -0.967 173.830 174.900 -0.172 0.000 1.260 35 G CA -1.027 44.007 45.100 -0.109 0.000 1.055 35 G HN 0.471 nan 8.290 nan 0.000 0.484 36 N N 0.204 118.755 118.700 -0.248 0.000 2.499 36 N HA 0.451 5.224 4.740 0.055 0.000 0.281 36 N C -0.384 175.014 175.510 -0.186 0.000 1.098 36 N CA -0.303 52.476 53.050 -0.453 0.000 0.979 36 N CB 1.974 39.854 38.487 -1.011 0.000 1.121 36 N HN 0.742 nan 8.380 nan 0.000 0.466 37 L N 2.205 123.341 121.223 -0.144 0.000 2.287 37 L HA 0.256 4.629 4.340 0.055 0.000 0.280 37 L C -0.031 176.840 176.870 0.001 0.000 1.055 37 L CA -0.400 54.418 54.840 -0.037 0.000 0.863 37 L CB -0.046 41.933 42.059 -0.132 0.000 1.245 37 L HN 0.472 nan 8.230 nan 0.000 0.432 38 E N 4.519 124.776 120.200 0.095 0.000 2.129 38 E HA 0.334 4.717 4.350 0.055 0.000 0.268 38 E C -1.071 175.648 176.600 0.197 0.000 0.900 38 E CA -0.916 55.575 56.400 0.151 0.000 0.755 38 E CB 1.960 31.777 29.700 0.195 0.000 1.117 38 E HN 0.494 nan 8.360 nan 0.000 0.410 39 L N 3.891 125.222 121.223 0.179 0.000 2.287 39 L HA 0.248 4.621 4.340 0.055 0.000 0.280 39 L C -0.679 176.329 176.870 0.230 0.000 1.055 39 L CA 0.104 55.074 54.840 0.216 0.000 0.863 39 L CB 0.844 43.021 42.059 0.196 0.000 1.245 39 L HN 0.690 nan 8.230 nan 0.000 0.432 40 T N -0.762 114.006 114.554 0.356 0.000 2.912 40 T HA 0.332 4.715 4.350 0.055 0.000 0.288 40 T C -0.229 174.788 174.700 0.529 0.000 1.030 40 T CA -0.628 61.696 62.100 0.373 0.000 1.020 40 T CB 0.978 70.117 68.868 0.451 0.000 1.056 40 T HN 0.441 nan 8.240 nan 0.000 0.480 41 W N 1.482 122.920 121.300 0.231 0.000 7.193 41 W HA -0.144 4.549 4.660 0.055 0.000 0.423 41 W C -1.145 175.526 176.519 0.253 0.000 1.702 41 W CA 0.022 57.476 57.345 0.181 0.000 1.167 41 W CB -1.414 28.050 29.460 0.006 0.000 2.934 41 W HN 0.573 nan 8.180 nan 0.000 1.576 42 L N 3.689 125.117 121.223 0.341 0.000 2.313 42 L HA 0.175 4.548 4.340 0.055 0.000 0.273 42 L C -0.887 176.098 176.870 0.191 0.000 1.028 42 L CA -1.513 53.493 54.840 0.277 0.000 0.871 42 L CB 0.919 43.126 42.059 0.247 0.000 1.242 42 L HN -0.256 nan 8.230 nan 0.000 0.434 43 P HA -0.016 nan 4.420 nan 0.000 0.228 43 P C 0.275 177.630 177.300 0.091 0.000 1.166 43 P CA 0.340 63.528 63.100 0.148 0.000 0.812 43 P CB 0.237 32.042 31.700 0.173 0.000 0.857 44 N N 0.793 119.531 118.700 0.064 0.000 2.497 44 N HA -0.002 4.771 4.740 0.055 0.000 0.271 44 N C 0.770 176.287 175.510 0.012 0.000 1.142 44 N CA 0.235 53.297 53.050 0.021 0.000 0.965 44 N CB 0.487 38.959 38.487 -0.024 0.000 1.077 44 N HN -0.104 nan 8.380 nan 0.000 0.462 45 E N 1.680 121.893 120.200 0.021 0.000 2.274 45 E HA -0.042 4.341 4.350 0.055 0.000 0.194 45 E C 0.588 177.188 176.600 0.001 0.000 0.996 45 E CA 0.599 57.016 56.400 0.027 0.000 0.840 45 E CB 0.119 29.849 29.700 0.049 0.000 0.772 45 E HN 0.573 nan 8.360 nan 0.000 0.491 46 N N 0.570 119.257 118.700 -0.022 0.000 2.457 46 N HA -0.022 4.751 4.740 0.055 0.000 0.180 46 N C 0.342 175.808 175.510 -0.074 0.000 1.050 46 N CA 0.372 53.398 53.050 -0.039 0.000 0.906 46 N CB 0.040 38.502 38.487 -0.041 0.000 0.968 46 N HN 0.162 nan 8.380 nan 0.000 0.445 47 L N 1.415 122.567 121.223 -0.119 0.000 2.543 47 L HA -0.047 4.326 4.340 0.055 0.000 0.285 47 L C 0.507 177.335 176.870 -0.070 0.000 1.236 47 L CA 0.150 54.858 54.840 -0.220 0.000 0.871 47 L CB 0.138 42.029 42.059 -0.281 0.000 1.121 47 L HN -0.053 nan 8.230 nan 0.000 0.501 48 D N 3.342 123.749 120.400 0.012 0.000 2.317 48 D HA 0.248 4.921 4.640 0.055 0.000 0.234 48 D C 0.083 176.467 176.300 0.140 0.000 1.112 48 D CA -0.135 53.920 54.000 0.092 0.000 0.840 48 D CB 0.937 41.814 40.800 0.128 0.000 1.078 48 D HN 0.311 nan 8.370 nan 0.000 0.486 49 L N 3.172 124.324 121.223 -0.117 0.000 2.928 49 L HA 0.104 4.477 4.340 0.055 0.000 0.236 49 L C 1.556 178.037 176.870 -0.647 0.000 1.290 49 L CA -0.150 54.365 54.840 -0.541 0.000 1.099 49 L CB -0.186 41.590 42.059 -0.472 0.000 1.437 49 L HN 0.356 nan 8.230 nan 0.000 0.493 50 S N -1.035 114.475 115.700 -0.317 0.000 2.607 50 S HA -0.098 4.406 4.470 0.055 0.000 0.224 50 S C 1.543 176.071 174.600 -0.120 0.000 0.969 50 S CA -0.059 58.030 58.200 -0.185 0.000 0.927 50 S CB -0.531 62.645 63.200 -0.041 0.000 0.772 50 S HN 0.576 nan 8.310 nan 0.000 0.533 51 F N 0.816 120.757 119.950 -0.013 0.000 2.456 51 F HA 0.366 4.926 4.527 0.055 0.000 0.298 51 F C 1.457 177.250 175.800 -0.012 0.000 1.104 51 F CA -0.034 57.971 58.000 0.009 0.000 1.435 51 F CB -0.687 38.332 39.000 0.031 0.000 1.078 51 F HN 0.114 nan 8.300 nan 0.000 0.546 52 L N 0.488 121.497 121.223 -0.357 0.000 2.610 52 L HA -0.012 4.361 4.340 0.055 0.000 0.232 52 L C 1.368 178.135 176.870 -0.172 0.000 1.149 52 L CA 0.291 54.949 54.840 -0.302 0.000 0.872 52 L CB -0.774 40.847 42.059 -0.731 0.000 0.992 52 L HN 0.045 nan 8.230 nan 0.000 0.447 53 D N 0.940 121.265 120.400 -0.124 0.000 2.178 53 D HA -0.145 4.528 4.640 0.055 0.000 0.201 53 D C 1.499 177.786 176.300 -0.023 0.000 0.980 53 D CA 1.295 55.249 54.000 -0.076 0.000 0.842 53 D CB -0.026 40.742 40.800 -0.053 0.000 0.948 53 D HN 0.427 nan 8.370 nan 0.000 0.472 54 N N -0.782 117.928 118.700 0.016 0.000 2.254 54 N HA 0.180 4.953 4.740 0.055 0.000 0.190 54 N C 0.078 175.612 175.510 0.039 0.000 1.107 54 N CA -0.182 52.883 53.050 0.024 0.000 0.869 54 N CB 0.932 39.445 38.487 0.044 0.000 0.983 54 N HN 0.082 nan 8.380 nan 0.000 0.487 55 I N 1.349 121.958 120.570 0.065 0.000 2.668 55 I HA -0.068 4.135 4.170 0.055 0.000 0.285 55 I C 1.524 177.673 176.117 0.055 0.000 1.168 55 I CA 0.492 61.842 61.300 0.084 0.000 1.424 55 I CB 0.752 38.819 38.000 0.112 0.000 1.377 55 I HN 0.230 nan 8.210 nan 0.000 0.560 56 R N 4.645 125.170 120.500 0.042 0.000 2.310 56 R HA 0.261 4.634 4.340 0.055 0.000 0.199 56 R C 0.175 176.475 176.300 0.000 0.000 0.891 56 R CA 0.208 56.314 56.100 0.010 0.000 1.060 56 R CB 0.791 31.089 30.300 -0.003 0.000 1.188 56 R HN 0.722 nan 8.270 nan 0.000 0.607 57 E N 0.341 120.552 120.200 0.019 0.000 2.331 57 E HA 0.312 4.695 4.350 0.055 0.000 0.275 57 E C -1.831 174.699 176.600 -0.117 0.000 0.895 57 E CA -0.697 55.692 56.400 -0.019 0.000 0.753 57 E CB 2.747 32.486 29.700 0.066 0.000 1.216 57 E HN -0.092 nan 8.360 nan 0.000 0.434 58 V N 3.525 123.352 119.914 -0.144 0.000 2.407 58 V HA 0.150 4.303 4.120 0.055 0.000 0.291 58 V C 1.182 177.159 176.094 -0.194 0.000 1.018 58 V CA -0.190 61.996 62.300 -0.190 0.000 0.842 58 V CB 1.267 33.010 31.823 -0.133 0.000 0.996 58 V HN 0.989 nan 8.190 nan 0.000 0.426 59 T N 1.481 115.866 114.554 -0.280 0.000 2.904 59 T HA 0.028 4.411 4.350 0.055 0.000 0.267 59 T C 1.254 175.886 174.700 -0.113 0.000 1.059 59 T CA 1.049 63.029 62.100 -0.199 0.000 1.137 59 T CB 0.075 68.802 68.868 -0.235 0.000 0.879 59 T HN 0.750 nan 8.240 nan 0.000 0.467 60 G N 0.948 109.672 108.800 -0.127 0.000 3.137 60 G HA2 0.524 4.518 3.960 0.055 0.000 0.163 60 G HA3 0.524 4.518 3.960 0.055 0.000 0.163 60 G C -0.473 174.417 174.900 -0.018 0.000 1.602 60 G CA -0.553 44.491 45.100 -0.093 0.000 1.067 60 G HN 0.627 nan 8.290 nan 0.000 0.568 61 Y N -1.393 118.919 120.300 0.019 0.000 2.567 61 Y HA 0.785 5.367 4.550 0.054 0.000 0.333 61 Y C -0.521 175.375 175.900 -0.007 0.000 1.106 61 Y CA -2.145 55.970 58.100 0.024 0.000 1.157 61 Y CB 1.150 39.663 38.460 0.089 0.000 1.277 61 Y HN 0.250 nan 8.280 nan 0.000 0.490 62 I N 3.544 124.259 120.570 0.242 0.000 2.355 62 I HA 0.299 4.503 4.170 0.055 0.000 0.288 62 I C -1.239 174.974 176.117 0.161 0.000 0.999 62 I CA -0.763 60.604 61.300 0.112 0.000 1.163 62 I CB 1.609 39.556 38.000 -0.089 0.000 1.316 62 I HN 0.569 nan 8.210 nan 0.000 0.454 63 L N 8.795 130.120 121.223 0.169 0.000 2.305 63 L HA 0.617 4.990 4.340 0.055 0.000 0.284 63 L C -1.009 175.867 176.870 0.010 0.000 1.013 63 L CA 0.004 54.849 54.840 0.009 0.000 0.819 63 L CB 1.131 43.137 42.059 -0.090 0.000 1.227 63 L HN 0.432 nan 8.230 nan 0.000 0.417 64 I N 4.606 125.145 120.570 -0.051 0.000 2.420 64 I HA 0.427 4.630 4.170 0.055 0.000 0.282 64 I C -0.367 175.695 176.117 -0.091 0.000 1.019 64 I CA -0.160 61.134 61.300 -0.010 0.000 1.130 64 I CB 1.589 39.611 38.000 0.037 0.000 1.262 64 I HN 0.641 nan 8.210 nan 0.000 0.454 65 S N 4.011 119.671 115.700 -0.068 0.000 2.538 65 S HA 0.466 4.970 4.470 0.055 0.000 0.288 65 S C -0.261 174.223 174.600 -0.194 0.000 1.108 65 S CA -0.397 57.712 58.200 -0.152 0.000 0.971 65 S CB 0.380 63.511 63.200 -0.114 0.000 1.041 65 S HN 0.791 nan 8.310 nan 0.000 0.483 66 H N 0.166 119.030 119.070 -0.344 0.000 2.713 66 H HA -0.126 4.463 4.556 0.055 0.000 0.311 66 H C -0.483 174.734 175.328 -0.185 0.000 1.175 66 H CA 0.849 56.656 56.048 -0.400 0.000 1.143 66 H CB -1.881 27.233 29.762 -1.081 0.000 1.434 66 H HN 0.260 nan 8.280 nan 0.000 0.418 67 V N 0.671 120.573 119.914 -0.019 0.000 2.370 67 V HA 0.138 4.291 4.120 0.055 0.000 0.279 67 V C 0.845 176.959 176.094 0.033 0.000 1.029 67 V CA -0.230 62.099 62.300 0.048 0.000 0.870 67 V CB 1.770 33.631 31.823 0.064 0.000 0.984 67 V HN 0.379 nan 8.190 nan 0.000 0.451 68 D N 2.164 122.598 120.400 0.057 0.000 2.433 68 D HA 0.115 4.789 4.640 0.055 0.000 0.211 68 D C 0.541 176.873 176.300 0.053 0.000 1.114 68 D CA 0.197 54.224 54.000 0.045 0.000 0.837 68 D CB 0.980 41.816 40.800 0.060 0.000 0.984 68 D HN 0.347 nan 8.370 nan 0.000 0.505 69 V N 1.698 121.647 119.914 0.058 0.000 2.694 69 V HA 0.089 4.242 4.120 0.055 0.000 0.306 69 V C 1.972 178.117 176.094 0.084 0.000 1.054 69 V CA 0.626 62.960 62.300 0.057 0.000 1.161 69 V CB 0.540 32.384 31.823 0.035 0.000 0.916 69 V HN 0.201 nan 8.190 nan 0.000 0.490 70 K N 4.526 124.998 120.400 0.120 0.000 2.063 70 K HA -0.095 4.258 4.320 0.055 0.000 0.208 70 K C 0.987 177.695 176.600 0.180 0.000 1.048 70 K CA 1.570 57.990 56.287 0.221 0.000 0.928 70 K CB -0.282 32.336 32.500 0.197 0.000 0.713 70 K HN 0.741 nan 8.250 nan 0.000 0.442 71 K N 0.484 120.941 120.400 0.095 0.000 2.559 71 K HA 0.454 4.808 4.320 0.055 0.000 0.249 71 K C -1.549 175.063 176.600 0.021 0.000 0.958 71 K CA -0.668 55.662 56.287 0.071 0.000 0.901 71 K CB 2.237 34.764 32.500 0.045 0.000 1.124 71 K HN 0.028 nan 8.250 nan 0.000 0.437 72 V N 3.917 123.854 119.914 0.038 0.000 2.364 72 V HA 0.263 4.416 4.120 0.055 0.000 0.272 72 V C -0.105 175.976 176.094 -0.023 0.000 1.036 72 V CA -0.801 61.485 62.300 -0.024 0.000 0.880 72 V CB 1.106 32.956 31.823 0.045 0.000 0.991 72 V HN 0.505 nan 8.190 nan 0.000 0.460 73 V N 2.341 122.149 119.914 -0.177 0.000 2.483 73 V HA 0.622 4.775 4.120 0.055 0.000 0.297 73 V C -0.953 174.959 176.094 -0.302 0.000 1.027 73 V CA -0.670 61.550 62.300 -0.133 0.000 0.855 73 V CB 1.433 33.197 31.823 -0.099 0.000 0.995 73 V HN 0.526 nan 8.190 nan 0.000 0.424 74 F N 5.737 125.605 119.950 -0.136 0.000 2.329 74 F HA 0.497 5.058 4.527 0.057 0.000 0.362 74 F C -1.535 174.170 175.800 -0.159 0.000 1.113 74 F CA -2.160 55.749 58.000 -0.151 0.000 1.212 74 F CB 1.397 40.300 39.000 -0.162 0.000 1.509 74 F HN 0.388 nan 8.300 nan 0.000 0.546 75 P HA -0.151 nan 4.420 nan 0.000 0.217 75 P C 0.938 178.213 177.300 -0.042 0.000 1.150 75 P CA 1.611 64.682 63.100 -0.048 0.000 0.832 75 P CB 0.295 31.961 31.700 -0.058 0.000 0.787 76 K N -1.861 118.527 120.400 -0.019 0.000 2.412 76 K HA 0.167 4.520 4.320 0.055 0.000 0.202 76 K C 0.462 177.046 176.600 -0.026 0.000 1.102 76 K CA -0.443 55.828 56.287 -0.027 0.000 1.027 76 K CB 0.001 32.486 32.500 -0.024 0.000 0.931 76 K HN 0.056 nan 8.250 nan 0.000 0.557 77 L N 3.269 124.489 121.223 -0.004 0.000 2.559 77 L HA -0.112 4.261 4.340 0.055 0.000 0.274 77 L C 1.077 177.893 176.870 -0.091 0.000 1.205 77 L CA 1.005 55.821 54.840 -0.039 0.000 0.907 77 L CB 0.430 42.456 42.059 -0.054 0.000 1.153 77 L HN 0.215 nan 8.230 nan 0.000 0.490 78 Q N 4.789 124.546 119.800 -0.072 0.000 2.254 78 Q HA 0.326 4.699 4.340 0.055 0.000 0.259 78 Q C -0.424 175.547 176.000 -0.048 0.000 0.815 78 Q CA -0.267 55.496 55.803 -0.067 0.000 0.961 78 Q CB 1.033 29.743 28.738 -0.045 0.000 1.140 78 Q HN 0.486 nan 8.270 nan 0.000 0.502 79 I N 2.049 122.591 120.570 -0.048 0.000 2.534 79 I HA 0.468 4.671 4.170 0.055 0.000 0.288 79 I C -0.941 175.149 176.117 -0.045 0.000 1.077 79 I CA -1.035 60.246 61.300 -0.031 0.000 1.051 79 I CB 2.216 40.202 38.000 -0.024 0.000 1.234 79 I HN 0.136 nan 8.210 nan 0.000 0.425 80 I N 5.974 126.528 120.570 -0.027 0.000 2.382 80 I HA 0.395 4.598 4.170 0.055 0.000 0.285 80 I C 1.387 177.500 176.117 -0.006 0.000 1.007 80 I CA -0.508 60.775 61.300 -0.028 0.000 1.142 80 I CB 1.544 39.535 38.000 -0.015 0.000 1.289 80 I HN 0.490 nan 8.210 nan 0.000 0.453 81 R N 3.992 124.478 120.500 -0.024 0.000 2.119 81 R HA 0.056 4.429 4.340 0.055 0.000 0.222 81 R C 1.341 177.645 176.300 0.006 0.000 1.088 81 R CA 0.776 56.867 56.100 -0.016 0.000 0.984 81 R CB -0.064 30.212 30.300 -0.041 0.000 0.884 81 R HN 0.994 nan 8.270 nan 0.000 0.447 82 G N 1.857 110.669 108.800 0.021 0.000 2.273 82 G HA2 -0.317 3.676 3.960 0.055 0.000 0.280 82 G HA3 -0.317 3.676 3.960 0.055 0.000 0.280 82 G C 0.673 175.599 174.900 0.044 0.000 1.047 82 G CA 0.619 45.754 45.100 0.058 0.000 0.869 82 G HN 0.348 nan 8.290 nan 0.000 0.502 83 R N -0.399 120.114 120.500 0.021 0.000 2.092 83 R HA -0.003 4.371 4.340 0.055 0.000 0.231 83 R C 1.352 177.676 176.300 0.040 0.000 1.119 83 R CA 1.622 57.730 56.100 0.014 0.000 0.970 83 R CB -0.202 30.091 30.300 -0.011 0.000 0.864 83 R HN 0.656 nan 8.270 nan 0.000 0.440 84 T N -0.768 113.829 114.554 0.073 0.000 2.856 84 T HA 0.646 5.029 4.350 0.055 0.000 0.283 84 T C -0.252 174.602 174.700 0.257 0.000 1.008 84 T CA -0.847 61.332 62.100 0.132 0.000 0.997 84 T CB 2.047 70.992 68.868 0.129 0.000 0.992 84 T HN -0.085 nan 8.240 nan 0.000 0.454 85 L N 2.118 123.474 121.223 0.221 0.000 2.354 85 L HA 0.624 4.997 4.340 0.055 0.000 0.269 85 L C -0.808 176.057 176.870 -0.008 0.000 1.005 85 L CA -1.272 53.667 54.840 0.166 0.000 0.819 85 L CB 2.127 44.196 42.059 0.017 0.000 1.311 85 L HN 0.709 nan 8.230 nan 0.000 0.423 86 F N 2.354 121.983 119.950 -0.536 0.000 2.411 86 F HA 0.554 5.114 4.527 0.054 0.000 0.350 86 F C 0.142 175.688 175.800 -0.423 0.000 1.114 86 F CA -0.067 57.463 58.000 -0.784 0.000 1.135 86 F CB 1.024 39.177 39.000 -1.411 0.000 1.120 86 F HN 0.502 nan 8.300 nan 0.000 0.495 87 S N 5.910 121.006 115.700 -1.007 0.000 2.564 87 S HA 0.734 5.237 4.470 0.055 0.000 0.274 87 S C -1.001 173.075 174.600 -0.874 0.000 1.124 87 S CA -1.051 56.672 58.200 -0.795 0.000 0.869 87 S CB 1.496 64.435 63.200 -0.435 0.000 1.105 87 S HN 0.687 nan 8.310 nan 0.000 0.472 88 L N 1.608 122.485 121.223 -0.577 0.000 2.479 88 L HA 0.514 4.887 4.340 0.055 0.000 0.249 88 L C 0.999 177.767 176.870 -0.170 0.000 1.178 88 L CA -0.663 53.977 54.840 -0.334 0.000 0.811 88 L CB 0.581 42.550 42.059 -0.149 0.000 1.187 88 L HN 0.763 nan 8.230 nan 0.000 0.480 93 E N 1.449 121.527 120.200 -0.205 0.000 2.568 93 E HA 0.379 4.762 4.350 0.055 0.000 0.262 93 E C -0.014 176.235 176.600 -0.585 0.000 0.961 93 E CA 0.883 57.063 56.400 -0.367 0.000 0.945 93 E CB -0.294 29.183 29.700 -0.372 0.000 0.924 93 E HN 0.496 nan 8.360 nan 0.000 0.467 94 K N 1.046 121.071 120.400 -0.624 0.000 2.244 94 K HA 0.546 4.899 4.320 0.055 0.000 0.260 94 K C -1.316 174.921 176.600 -0.604 0.000 0.951 94 K CA -0.450 55.523 56.287 -0.525 0.000 0.826 94 K CB 1.502 33.833 32.500 -0.282 0.000 1.108 94 K HN 0.624 nan 8.250 nan 0.000 0.433 95 Y N -0.089 120.104 120.300 -0.178 0.000 2.429 95 Y HA 0.348 4.932 4.550 0.056 0.000 0.342 95 Y C 0.794 176.671 175.900 -0.038 0.000 1.004 95 Y CA -0.701 57.336 58.100 -0.105 0.000 1.075 95 Y CB 2.038 40.432 38.460 -0.111 0.000 1.214 95 Y HN 0.738 nan 8.280 nan 0.000 0.455 96 A N 1.947 124.865 122.820 0.163 0.000 2.063 96 A HA 0.237 4.590 4.320 0.055 0.000 0.211 96 A C -0.331 177.340 177.584 0.144 0.000 1.177 96 A CA 0.516 52.649 52.037 0.160 0.000 0.759 96 A CB 0.361 19.423 19.000 0.104 0.000 0.857 96 A HN 0.492 nan 8.150 nan 0.000 0.468 97 L N -0.976 120.299 121.223 0.087 0.000 2.376 97 L HA 0.726 5.099 4.340 0.055 0.000 0.275 97 L C -1.610 175.194 176.870 -0.110 0.000 0.987 97 L CA -0.790 54.029 54.840 -0.035 0.000 0.828 97 L CB 1.376 43.369 42.059 -0.110 0.000 1.249 97 L HN 0.204 nan 8.230 nan 0.000 0.409 98 F N 5.281 125.013 119.950 -0.363 0.000 2.585 98 F HA 0.716 5.276 4.527 0.055 0.000 0.319 98 F C -1.294 174.241 175.800 -0.443 0.000 1.165 98 F CA -0.630 57.060 58.000 -0.517 0.000 0.949 98 F CB 1.839 40.573 39.000 -0.443 0.000 1.218 98 F HN 0.172 nan 8.300 nan 0.000 0.453 99 V N 4.378 123.716 119.914 -0.959 0.000 2.409 99 V HA 0.545 4.698 4.120 0.055 0.000 0.290 99 V C -0.540 175.158 176.094 -0.660 0.000 1.017 99 V CA -0.512 61.429 62.300 -0.597 0.000 0.841 99 V CB 1.707 33.373 31.823 -0.262 0.000 1.003 99 V HN 0.810 nan 8.190 nan 0.000 0.426 100 T N 0.189 114.429 114.554 -0.524 0.000 2.906 100 T HA 0.630 5.013 4.350 0.055 0.000 0.295 100 T C -0.149 174.366 174.700 -0.307 0.000 1.061 100 T CA -0.643 61.198 62.100 -0.432 0.000 1.000 100 T CB 1.121 69.824 68.868 -0.275 0.000 1.103 100 T HN 0.577 nan 8.240 nan 0.000 0.486 101 Y N -0.468 119.612 120.300 -0.367 0.000 3.617 101 Y HA -0.215 4.368 4.550 0.055 0.000 0.215 101 Y C 0.650 176.280 175.900 -0.450 0.000 1.178 101 Y CA 0.537 58.358 58.100 -0.465 0.000 1.517 101 Y CB -2.287 35.657 38.460 -0.860 0.000 1.457 101 Y HN 0.727 nan 8.280 nan 0.000 0.615 102 S N -0.328 115.249 115.700 -0.204 0.000 2.509 102 S HA 0.404 4.907 4.470 0.055 0.000 0.297 102 S C 0.805 175.355 174.600 -0.084 0.000 1.118 102 S CA -1.135 56.989 58.200 -0.127 0.000 1.074 102 S CB 1.582 64.724 63.200 -0.097 0.000 1.038 102 S HN 0.229 nan 8.310 nan 0.000 0.498 103 K N 1.874 122.242 120.400 -0.054 0.000 2.498 103 K HA 0.173 4.526 4.320 0.055 0.000 0.207 103 K C 0.390 176.905 176.600 -0.142 0.000 1.033 103 K CA -0.144 56.093 56.287 -0.082 0.000 1.138 103 K CB 0.159 32.629 32.500 -0.049 0.000 0.860 103 K HN 0.611 nan 8.250 nan 0.000 0.490 104 M N -0.648 118.907 119.600 -0.075 0.000 2.243 104 M HA 0.049 4.562 4.480 0.055 0.000 0.341 104 M C 0.025 176.284 176.300 -0.068 0.000 1.130 104 M CA 0.718 56.006 55.300 -0.020 0.000 1.162 104 M CB 0.098 32.729 32.600 0.051 0.000 1.497 104 M HN 0.069 nan 8.290 nan 0.000 0.456 105 Y N 1.013 121.331 120.300 0.030 0.000 2.337 105 Y HA 0.048 4.631 4.550 0.055 0.000 0.293 105 Y C 1.489 177.413 175.900 0.039 0.000 1.123 105 Y CA 1.529 59.642 58.100 0.023 0.000 1.201 105 Y CB 0.333 38.809 38.460 0.025 0.000 1.011 105 Y HN 0.831 nan 8.280 nan 0.000 0.545 106 T N -0.289 114.396 114.554 0.218 0.000 3.032 106 T HA 0.439 4.823 4.350 0.055 0.000 0.312 106 T C -2.023 172.795 174.700 0.197 0.000 1.078 106 T CA -0.758 61.469 62.100 0.211 0.000 1.028 106 T CB 0.922 69.932 68.868 0.238 0.000 1.091 106 T HN -0.088 nan 8.240 nan 0.000 0.457 107 L N 4.623 125.991 121.223 0.242 0.000 2.295 107 L HA 0.625 4.999 4.340 0.055 0.000 0.281 107 L C -0.520 176.564 176.870 0.357 0.000 1.018 107 L CA -0.016 54.998 54.840 0.291 0.000 0.841 107 L CB 0.969 43.236 42.059 0.347 0.000 1.218 107 L HN 0.718 nan 8.230 nan 0.000 0.424 108 E N 6.712 127.058 120.200 0.245 0.000 2.102 108 E HA 0.378 4.761 4.350 0.055 0.000 0.263 108 E C -0.787 175.786 176.600 -0.046 0.000 0.894 108 E CA -0.083 56.411 56.400 0.158 0.000 0.746 108 E CB 1.268 31.030 29.700 0.103 0.000 1.129 108 E HN 0.572 nan 8.360 nan 0.000 0.416 109 I N 4.219 124.490 120.570 -0.497 0.000 2.692 109 I HA 0.195 4.398 4.170 0.055 0.000 0.285 109 I C -1.730 173.673 176.117 -1.189 0.000 1.191 109 I CA -1.753 59.082 61.300 -0.776 0.000 1.128 109 I CB 0.678 38.123 38.000 -0.926 0.000 1.585 109 I HN 0.273 nan 8.210 nan 0.000 0.558 110 P HA -0.106 nan 4.420 nan 0.000 0.230 110 P C 0.544 177.662 177.300 -0.304 0.000 1.158 110 P CA 1.245 64.084 63.100 -0.435 0.000 0.769 110 P CB 0.412 32.017 31.700 -0.158 0.000 0.807 111 D N -1.119 119.092 120.400 -0.315 0.000 2.599 111 D HA 0.109 4.782 4.640 0.055 0.000 0.249 111 D C -0.366 175.830 176.300 -0.174 0.000 1.313 111 D CA -0.550 53.346 54.000 -0.174 0.000 0.815 111 D CB -0.427 40.305 40.800 -0.114 0.000 1.077 111 D HN -0.065 nan 8.370 nan 0.000 0.492 112 L N 1.471 122.533 121.223 -0.269 0.000 2.325 112 L HA 0.310 4.683 4.340 0.055 0.000 0.284 112 L C 1.063 177.910 176.870 -0.038 0.000 1.089 112 L CA 0.201 54.940 54.840 -0.168 0.000 0.836 112 L CB 0.434 42.349 42.059 -0.240 0.000 1.184 112 L HN -0.145 nan 8.230 nan 0.000 0.444 113 R N 2.061 122.550 120.500 -0.018 0.000 2.146 113 R HA 0.308 4.681 4.340 0.055 0.000 0.206 113 R C -0.275 176.049 176.300 0.040 0.000 1.049 113 R CA 0.183 56.288 56.100 0.009 0.000 1.029 113 R CB -0.267 30.040 30.300 0.011 0.000 0.949 113 R HN 0.601 nan 8.270 nan 0.000 0.471 114 D N -0.511 119.917 120.400 0.046 0.000 2.990 114 D HA 0.227 4.900 4.640 0.055 0.000 0.227 114 D C -1.488 174.854 176.300 0.070 0.000 1.249 114 D CA -0.418 53.622 54.000 0.067 0.000 0.891 114 D CB 2.439 43.275 40.800 0.059 0.000 1.647 114 D HN -0.302 nan 8.370 nan 0.000 0.530 115 V N 5.366 125.339 119.914 0.100 0.000 2.294 115 V HA 0.170 4.323 4.120 0.055 0.000 0.272 115 V C 1.283 177.422 176.094 0.074 0.000 1.027 115 V CA -0.372 61.983 62.300 0.091 0.000 0.823 115 V CB 1.065 32.969 31.823 0.134 0.000 1.030 115 V HN 0.586 nan 8.190 nan 0.000 0.457 116 L N 4.059 125.312 121.223 0.051 0.000 2.141 116 L HA 0.050 4.424 4.340 0.055 0.000 0.209 116 L C 0.793 177.686 176.870 0.038 0.000 1.094 116 L CA 1.614 56.480 54.840 0.042 0.000 0.763 116 L CB -0.210 41.865 42.059 0.026 0.000 0.908 116 L HN 0.653 nan 8.230 nan 0.000 0.437 117 N N -2.251 116.470 118.700 0.036 0.000 2.331 117 N HA 0.592 5.365 4.740 0.055 0.000 0.280 117 N C -0.374 175.152 175.510 0.026 0.000 1.155 117 N CA 0.293 53.359 53.050 0.026 0.000 0.822 117 N CB 1.903 40.401 38.487 0.018 0.000 1.619 117 N HN 0.156 nan 8.380 nan 0.000 0.476 118 G N 0.523 109.325 108.800 0.003 0.000 2.828 118 G HA2 -0.154 3.840 3.960 0.055 0.000 0.463 118 G HA3 -0.154 3.840 3.960 0.055 0.000 0.463 118 G C -1.314 173.579 174.900 -0.012 0.000 1.394 118 G CA -0.673 44.412 45.100 -0.025 0.000 0.862 118 G HN 0.443 nan 8.290 nan 0.000 0.540 119 Q N -1.556 118.215 119.800 -0.048 0.000 2.252 119 Q HA 0.739 5.112 4.340 0.055 0.000 0.256 119 Q C 0.160 176.225 176.000 0.109 0.000 1.020 119 Q CA -0.800 55.001 55.803 -0.003 0.000 0.913 119 Q CB 1.860 30.537 28.738 -0.101 0.000 1.286 119 Q HN 0.755 nan 8.270 nan 0.000 0.480 120 V N -0.203 119.727 119.914 0.028 0.000 2.483 120 V HA 0.806 4.959 4.120 0.055 0.000 0.295 120 V C 0.024 176.025 176.094 -0.154 0.000 1.035 120 V CA -0.528 61.661 62.300 -0.185 0.000 0.896 120 V CB 1.739 33.187 31.823 -0.624 0.000 0.986 120 V HN 0.806 nan 8.190 nan 0.000 0.447 121 G N 3.177 111.734 108.800 -0.405 0.000 2.719 121 G HA2 0.710 4.703 3.960 0.055 0.000 0.298 121 G HA3 0.710 4.703 3.960 0.055 0.000 0.298 121 G C -1.601 172.775 174.900 -0.872 0.000 1.433 121 G CA -0.341 44.472 45.100 -0.479 0.000 1.034 121 G HN 0.376 nan 8.290 nan 0.000 0.517 122 F N 1.723 121.458 119.950 -0.359 0.000 2.520 122 F HA 0.582 5.142 4.527 0.056 0.000 0.322 122 F C 0.124 175.724 175.800 -0.333 0.000 1.103 122 F CA -0.716 57.050 58.000 -0.389 0.000 0.926 122 F CB 2.693 41.527 39.000 -0.278 0.000 1.154 122 F HN 0.401 nan 8.300 nan 0.000 0.453 123 H N 3.405 122.244 119.070 -0.385 0.000 3.042 123 H HA 0.211 4.800 4.556 0.055 0.000 0.345 123 H C -0.782 174.208 175.328 -0.563 0.000 1.052 123 H CA -0.699 55.097 56.048 -0.420 0.000 1.311 123 H CB 1.298 30.813 29.762 -0.412 0.000 1.810 123 H HN 0.711 nan 8.280 nan 0.000 0.505 124 N N 2.867 121.028 118.700 -0.898 0.000 2.738 124 N HA -0.197 4.577 4.740 0.055 0.000 0.249 124 N C -1.163 173.830 175.510 -0.860 0.000 1.047 124 N CA 0.751 53.197 53.050 -1.007 0.000 0.707 124 N CB -1.166 36.676 38.487 -1.074 0.000 0.937 124 N HN 0.578 nan 8.380 nan 0.000 0.545 125 N N 0.589 118.877 118.700 -0.686 0.000 2.621 125 N HA 0.177 4.950 4.740 0.055 0.000 0.237 125 N C 0.539 175.807 175.510 -0.403 0.000 0.997 125 N CA -0.325 52.469 53.050 -0.427 0.000 0.918 125 N CB 0.343 38.685 38.487 -0.242 0.000 1.122 125 N HN 0.264 nan 8.380 nan 0.000 0.510 126 Y N 0.946 121.130 120.300 -0.193 0.000 2.314 126 Y HA -0.008 4.575 4.550 0.056 0.000 0.293 126 Y C 1.447 177.235 175.900 -0.188 0.000 1.129 126 Y CA 0.851 58.845 58.100 -0.176 0.000 1.201 126 Y CB 0.222 38.593 38.460 -0.149 0.000 0.999 126 Y HN 0.332 nan 8.280 nan 0.000 0.541 127 N N -0.489 118.144 118.700 -0.111 0.000 2.388 127 N HA 0.031 4.805 4.740 0.055 0.000 0.176 127 N C 0.291 175.702 175.510 -0.165 0.000 1.062 127 N CA 0.103 53.006 53.050 -0.246 0.000 0.895 127 N CB 0.091 38.173 38.487 -0.674 0.000 1.018 127 N HN 0.150 nan 8.380 nan 0.000 0.456 128 L N 0.671 121.807 121.223 -0.146 0.000 2.525 128 L HA -0.002 4.372 4.340 0.055 0.000 0.278 128 L C -0.096 176.688 176.870 -0.144 0.000 1.218 128 L CA 0.384 55.159 54.840 -0.109 0.000 0.878 128 L CB 0.281 42.264 42.059 -0.127 0.000 1.127 128 L HN 0.215 nan 8.230 nan 0.000 0.492 129 c N 1.976 120.495 118.600 -0.135 0.000 3.318 129 c HA 0.485 5.088 4.570 0.055 0.000 0.329 129 c C 0.731 174.693 174.090 -0.213 0.000 1.449 129 c CA -0.263 55.908 56.329 -0.263 0.000 1.397 129 c CB 1.166 43.422 42.510 -0.423 0.000 1.810 129 c HN 1.077 nan 8.230 nan 0.000 0.449 130 H N -0.148 118.869 119.070 -0.089 0.000 4.158 130 H HA -0.205 4.384 4.556 0.055 0.000 0.150 130 H C 1.343 176.548 175.328 -0.205 0.000 0.823 130 H CA 1.552 57.529 56.048 -0.118 0.000 1.252 130 H CB -1.022 28.693 29.762 -0.079 0.000 0.889 130 H HN 0.523 nan 8.280 nan 0.000 0.437 131 M N 0.372 119.885 119.600 -0.145 0.000 2.279 131 M HA -0.065 4.448 4.480 0.055 0.000 0.264 131 M C 1.948 178.204 176.300 -0.073 0.000 1.062 131 M CA 1.575 56.750 55.300 -0.209 0.000 1.099 131 M CB -0.566 31.688 32.600 -0.577 0.000 1.394 131 M HN 0.350 nan 8.290 nan 0.000 0.426 132 R N -0.396 120.052 120.500 -0.085 0.000 2.240 132 R HA 0.008 4.381 4.340 0.055 0.000 0.203 132 R C 1.785 178.059 176.300 -0.044 0.000 1.011 132 R CA 1.409 57.496 56.100 -0.023 0.000 1.007 132 R CB -0.328 29.948 30.300 -0.041 0.000 0.911 132 R HN 0.499 nan 8.270 nan 0.000 0.468 133 T N -1.702 112.796 114.554 -0.093 0.000 3.129 133 T HA 0.115 4.499 4.350 0.055 0.000 0.251 133 T C 1.684 176.257 174.700 -0.212 0.000 1.117 133 T CA 0.036 62.077 62.100 -0.099 0.000 1.034 133 T CB -0.001 68.837 68.868 -0.050 0.000 0.968 133 T HN -0.080 nan 8.240 nan 0.000 0.526 134 I N 0.768 121.110 120.570 -0.380 0.000 2.400 134 I HA 0.100 4.303 4.170 0.055 0.000 0.248 134 I C 1.252 177.028 176.117 -0.567 0.000 1.109 134 I CA 0.919 61.771 61.300 -0.747 0.000 1.425 134 I CB -1.298 35.832 38.000 -1.450 0.000 1.094 134 I HN 0.501 nan 8.210 nan 0.000 0.425 135 Q N -0.320 119.266 119.800 -0.358 0.000 2.401 135 Q HA -0.219 4.154 4.340 0.055 0.000 0.344 135 Q C -0.227 175.687 176.000 -0.143 0.000 1.395 135 Q CA 0.017 55.750 55.803 -0.116 0.000 0.889 135 Q CB -1.181 27.557 28.738 0.001 0.000 1.081 135 Q HN 0.464 nan 8.270 nan 0.000 0.325 136 W N 0.723 122.038 121.300 0.025 0.000 2.800 136 W HA 0.030 4.722 4.660 0.053 0.000 0.249 136 W C 2.246 178.802 176.519 0.062 0.000 1.294 136 W CA 0.660 58.036 57.345 0.051 0.000 1.402 136 W CB 0.035 29.544 29.460 0.082 0.000 1.126 136 W HN 0.547 nan 8.180 nan 0.000 0.652 137 S N 0.778 116.615 115.700 0.229 0.000 2.400 137 S HA -0.272 4.231 4.470 0.055 0.000 0.232 137 S C 1.929 176.611 174.600 0.137 0.000 1.025 137 S CA 1.994 60.291 58.200 0.161 0.000 0.993 137 S CB -0.146 63.123 63.200 0.116 0.000 0.808 137 S HN 0.365 nan 8.310 nan 0.000 0.478 138 E N 1.094 121.369 120.200 0.125 0.000 2.047 138 E HA -0.055 4.328 4.350 0.055 0.000 0.191 138 E C 1.756 178.409 176.600 0.088 0.000 0.987 138 E CA 1.641 58.106 56.400 0.109 0.000 0.799 138 E CB -0.504 29.250 29.700 0.090 0.000 0.752 138 E HN 0.660 nan 8.360 nan 0.000 0.449 139 I N 0.169 120.799 120.570 0.100 0.000 2.333 139 I HA -0.029 4.174 4.170 0.055 0.000 0.246 139 I C 0.398 176.622 176.117 0.178 0.000 1.106 139 I CA 0.084 61.469 61.300 0.141 0.000 1.411 139 I CB 0.179 38.302 38.000 0.204 0.000 1.082 139 I HN -0.085 nan 8.210 nan 0.000 0.420 140 V N 2.266 122.310 119.914 0.217 0.000 2.521 140 V HA -0.052 4.102 4.120 0.055 0.000 0.286 140 V C 1.546 177.713 176.094 0.121 0.000 1.034 140 V CA 0.545 62.950 62.300 0.175 0.000 1.045 140 V CB 1.187 33.119 31.823 0.183 0.000 0.974 140 V HN 0.460 nan 8.190 nan 0.000 0.480 141 S N 4.292 120.050 115.700 0.096 0.000 2.353 141 S HA -0.270 4.233 4.470 0.055 0.000 0.222 141 S C 2.012 176.653 174.600 0.069 0.000 1.035 141 S CA 1.822 60.069 58.200 0.077 0.000 1.025 141 S CB -1.182 62.056 63.200 0.064 0.000 0.902 141 S HN 1.014 nan 8.310 nan 0.000 0.440 142 N N 1.566 120.302 118.700 0.060 0.000 2.094 142 N HA 0.163 4.936 4.740 0.055 0.000 0.191 142 N C 1.638 177.180 175.510 0.054 0.000 1.023 142 N CA 2.001 55.080 53.050 0.049 0.000 0.857 142 N CB -1.411 37.099 38.487 0.037 0.000 1.013 142 N HN 1.827 nan 8.380 nan 0.000 0.426 143 G N -1.948 106.893 108.800 0.069 0.000 2.427 143 G HA2 0.140 4.134 3.960 0.055 0.000 0.193 143 G HA3 0.140 4.134 3.960 0.055 0.000 0.193 143 G C -0.064 174.877 174.900 0.070 0.000 1.086 143 G CA 0.700 45.842 45.100 0.071 0.000 0.818 143 G HN 1.272 nan 8.290 nan 0.000 0.490 144 T N -0.665 113.939 114.554 0.084 0.000 2.876 144 T HA 0.530 4.913 4.350 0.055 0.000 0.289 144 T C -0.665 174.101 174.700 0.111 0.000 1.014 144 T CA -0.126 62.020 62.100 0.078 0.000 0.986 144 T CB 1.802 70.702 68.868 0.053 0.000 1.021 144 T HN 0.212 nan 8.240 nan 0.000 0.458 145 D N 2.865 123.325 120.400 0.100 0.000 2.346 145 D HA 0.488 5.162 4.640 0.055 0.000 0.260 145 D C -0.005 176.359 176.300 0.107 0.000 1.252 145 D CA 0.006 54.083 54.000 0.127 0.000 0.895 145 D CB 0.465 41.324 40.800 0.098 0.000 1.097 145 D HN 0.750 nan 8.370 nan 0.000 0.489 146 A N 3.322 126.216 122.820 0.122 0.000 2.281 146 A HA 0.654 5.007 4.320 0.055 0.000 0.329 146 A C 0.200 177.753 177.584 -0.052 0.000 1.122 146 A CA -0.389 51.658 52.037 0.016 0.000 0.850 146 A CB 0.059 19.032 19.000 -0.044 0.000 1.207 146 A HN 0.650 nan 8.150 nan 0.000 0.495 155 P HA 0.861 nan 4.420 nan 0.000 0.287 155 P C 0.689 177.967 177.300 -0.037 0.000 1.292 155 P CA 0.295 63.342 63.100 -0.089 0.000 0.879 155 P CB 1.264 32.898 31.700 -0.109 0.000 1.214 156 E N -0.642 119.556 120.200 -0.003 0.000 2.140 156 E HA 0.179 4.562 4.350 0.055 0.000 0.191 156 E C 1.389 177.994 176.600 0.008 0.000 0.973 156 E CA 1.110 57.519 56.400 0.014 0.000 0.829 156 E CB -0.660 29.061 29.700 0.036 0.000 0.781 156 E HN 0.754 nan 8.360 nan 0.000 0.466 157 R N 1.553 122.061 120.500 0.013 0.000 2.649 157 R HA 0.387 4.760 4.340 0.055 0.000 0.270 157 R C 0.221 176.526 176.300 0.008 0.000 1.105 157 R CA -0.041 56.080 56.100 0.035 0.000 1.193 157 R CB -0.311 30.049 30.300 0.099 0.000 1.120 157 R HN 0.444 nan 8.270 nan 0.000 0.561 158 E N 0.050 120.259 120.200 0.015 0.000 2.259 158 E HA 0.261 4.644 4.350 0.055 0.000 0.281 158 E C -0.722 175.874 176.600 -0.006 0.000 1.037 158 E CA -0.354 56.045 56.400 -0.000 0.000 0.854 158 E CB 1.152 30.854 29.700 0.005 0.000 1.051 158 E HN 0.555 nan 8.360 nan 0.000 0.409 159 c N 4.933 123.516 118.600 -0.029 0.000 2.322 159 c HA 0.384 4.987 4.570 0.055 0.000 0.324 159 c C -1.847 172.255 174.090 0.020 0.000 1.284 159 c CA -1.406 54.889 56.329 -0.055 0.000 1.606 159 c CB 0.574 42.974 42.510 -0.183 0.000 2.251 159 c HN 0.603 nan 8.230 nan 0.000 0.502 160 P HA 0.265 nan 4.420 nan 0.000 0.267 160 P C -0.075 177.330 177.300 0.174 0.000 1.205 160 P CA 0.220 63.396 63.100 0.126 0.000 0.765 160 P CB 0.341 32.128 31.700 0.144 0.000 0.828 161 K N 2.313 122.766 120.400 0.088 0.000 2.469 161 K HA 0.099 4.452 4.320 0.055 0.000 0.274 161 K C 0.413 177.048 176.600 0.059 0.000 0.983 161 K CA -0.190 56.138 56.287 0.068 0.000 0.974 161 K CB -0.539 31.974 32.500 0.022 0.000 0.913 161 K HN 0.674 nan 8.250 nan 0.000 0.493 162 c N 1.731 120.356 118.600 0.043 0.000 2.665 162 c HA 0.135 4.738 4.570 0.055 0.000 0.416 162 c C 1.161 175.272 174.090 0.034 0.000 1.305 162 c CA -0.190 56.145 56.329 0.009 0.000 1.903 162 c CB -1.052 41.460 42.510 0.003 0.000 2.704 162 c HN 0.982 nan 8.230 nan 0.000 0.629 163 H N 1.756 120.805 119.070 -0.036 0.000 3.038 163 H HA -0.025 4.564 4.556 0.055 0.000 0.338 163 H C 1.397 176.715 175.328 -0.017 0.000 1.041 163 H CA 0.663 56.698 56.048 -0.021 0.000 1.394 163 H CB 0.714 30.464 29.762 -0.020 0.000 1.357 163 H HN 0.664 nan 8.280 nan 0.000 0.600 164 E N 2.528 122.581 120.200 -0.245 0.000 2.171 164 E HA -0.188 4.195 4.350 0.055 0.000 0.197 164 E C 2.152 178.799 176.600 0.078 0.000 0.997 164 E CA 1.463 57.811 56.400 -0.086 0.000 0.810 164 E CB -0.117 29.484 29.700 -0.166 0.000 0.738 164 E HN 0.656 nan 8.360 nan 0.000 0.467 165 S N 0.487 116.377 115.700 0.317 0.000 2.383 165 S HA -0.142 4.361 4.470 0.055 0.000 0.229 165 S C 1.205 175.864 174.600 0.099 0.000 1.030 165 S CA 0.554 58.873 58.200 0.199 0.000 1.002 165 S CB -0.319 62.987 63.200 0.176 0.000 0.829 165 S HN 0.279 nan 8.310 nan 0.000 0.467 166 c N 3.262 121.928 118.600 0.109 0.000 2.638 166 c HA 0.136 4.739 4.570 0.055 0.000 0.410 166 c C 2.066 176.163 174.090 0.011 0.000 1.404 166 c CA -0.459 55.910 56.329 0.068 0.000 1.651 166 c CB -0.653 41.899 42.510 0.069 0.000 2.495 166 c HN 0.528 nan 8.230 nan 0.000 0.606 167 T N 1.194 115.738 114.554 -0.016 0.000 2.857 167 T HA -0.092 4.291 4.350 0.055 0.000 0.266 167 T C 1.408 175.851 174.700 -0.428 0.000 1.048 167 T CA 1.463 63.428 62.100 -0.226 0.000 1.139 167 T CB -0.024 68.683 68.868 -0.267 0.000 0.874 167 T HN 0.804 nan 8.240 nan 0.000 0.455 168 H N -0.377 118.728 119.070 0.059 0.000 2.089 168 H HA 0.440 5.029 4.556 0.055 0.000 0.206 168 H C 1.048 176.412 175.328 0.061 0.000 0.872 168 H CA 0.541 56.609 56.048 0.033 0.000 0.979 168 H CB 0.592 30.338 29.762 -0.027 0.000 1.266 168 H HN 0.412 nan 8.280 nan 0.000 0.389 169 G N 0.225 109.161 108.800 0.227 0.000 2.694 169 G HA2 0.510 4.503 3.960 0.055 0.000 0.290 169 G HA3 0.510 4.503 3.960 0.055 0.000 0.290 169 G C -0.956 173.905 174.900 -0.065 0.000 1.386 169 G CA -0.104 45.010 45.100 0.024 0.000 0.872 169 G HN 0.490 nan 8.290 nan 0.000 0.475 170 c N -2.383 116.109 118.600 -0.181 0.000 3.086 170 c HA 0.691 5.294 4.570 0.055 0.000 0.311 170 c C 0.261 174.172 174.090 -0.298 0.000 1.260 170 c CA -1.069 55.152 56.329 -0.181 0.000 1.426 170 c CB 0.566 42.993 42.510 -0.137 0.000 1.826 170 c HN 0.851 nan 8.230 nan 0.000 0.474 171 W N 2.083 123.297 121.300 -0.144 0.000 2.640 171 W HA 0.468 5.160 4.660 0.054 0.000 0.268 171 W C 1.379 177.835 176.519 -0.105 0.000 1.263 171 W CA 1.532 58.825 57.345 -0.085 0.000 1.344 171 W CB 0.161 29.591 29.460 -0.050 0.000 1.093 171 W HN 1.218 nan 8.180 nan 0.000 0.603 172 G N -0.729 108.047 108.800 -0.040 0.000 2.772 172 G HA2 0.293 4.286 3.960 0.055 0.000 0.284 172 G HA3 0.293 4.286 3.960 0.055 0.000 0.284 172 G C -1.534 173.214 174.900 -0.254 0.000 1.217 172 G CA -0.813 44.193 45.100 -0.156 0.000 0.831 172 G HN -0.167 nan 8.290 nan 0.000 0.523 173 E N -0.546 119.609 120.200 -0.075 0.000 2.313 173 E HA 0.510 4.893 4.350 0.055 0.000 0.272 173 E C 0.395 176.999 176.600 0.007 0.000 1.038 173 E CA 0.939 57.327 56.400 -0.019 0.000 0.863 173 E CB 1.109 30.832 29.700 0.039 0.000 1.060 173 E HN 1.575 nan 8.360 nan 0.000 0.402 174 G N 3.417 112.250 108.800 0.056 0.000 2.612 174 G HA2 -0.146 3.847 3.960 0.055 0.000 0.686 174 G HA3 -0.146 3.847 3.960 0.055 0.000 0.686 174 G C -2.328 172.466 174.900 -0.177 0.000 1.274 174 G CA -0.420 44.682 45.100 0.003 0.000 0.849 174 G HN 0.499 nan 8.290 nan 0.000 0.595 175 P HA 0.112 nan 4.420 nan 0.000 0.240 175 P C 1.031 178.200 177.300 -0.218 0.000 1.190 175 P CA 0.803 63.555 63.100 -0.580 0.000 0.781 175 P CB 0.158 31.364 31.700 -0.824 0.000 0.931 176 K N -0.396 119.917 120.400 -0.146 0.000 2.444 176 K HA 0.111 4.465 4.320 0.055 0.000 0.193 176 K C 0.557 177.138 176.600 -0.032 0.000 1.024 176 K CA 0.300 56.543 56.287 -0.073 0.000 1.077 176 K CB -0.195 32.267 32.500 -0.063 0.000 0.833 176 K HN 0.043 nan 8.250 nan 0.000 0.517 177 N N 0.233 118.924 118.700 -0.016 0.000 2.204 177 N HA 0.070 4.843 4.740 0.055 0.000 0.219 177 N C -0.723 174.856 175.510 0.114 0.000 1.151 177 N CA -0.159 52.928 53.050 0.061 0.000 0.867 177 N CB 0.418 38.935 38.487 0.049 0.000 1.043 177 N HN 0.062 nan 8.380 nan 0.000 0.516 178 c N 1.177 119.813 118.600 0.060 0.000 2.662 178 c HA 0.116 4.720 4.570 0.055 0.000 0.420 178 c C 0.926 175.084 174.090 0.112 0.000 1.314 178 c CA -0.717 55.654 56.329 0.071 0.000 1.963 178 c CB -0.119 42.424 42.510 0.056 0.000 2.686 178 c HN 0.397 nan 8.230 nan 0.000 0.609 179 Q N 2.405 122.240 119.800 0.058 0.000 2.296 179 Q HA 0.209 4.582 4.340 0.055 0.000 0.262 179 Q C -0.414 175.496 176.000 -0.150 0.000 0.981 179 Q CA 0.212 55.986 55.803 -0.047 0.000 0.905 179 Q CB 0.512 29.055 28.738 -0.325 0.000 1.186 179 Q HN 0.647 nan 8.270 nan 0.000 0.399 180 K N 2.822 123.128 120.400 -0.158 0.000 2.118 180 K HA 0.383 4.736 4.320 0.055 0.000 0.264 180 K C -1.041 175.373 176.600 -0.311 0.000 1.000 180 K CA -0.157 56.081 56.287 -0.081 0.000 0.929 180 K CB 0.898 33.398 32.500 0.001 0.000 1.021 180 K HN 0.352 nan 8.250 nan 0.000 0.463 181 F N 0.233 120.225 119.950 0.069 0.000 2.518 181 F HA 0.227 4.787 4.527 0.054 0.000 0.323 181 F C 0.618 176.454 175.800 0.060 0.000 1.129 181 F CA -0.411 57.627 58.000 0.062 0.000 0.920 181 F CB 2.263 41.305 39.000 0.070 0.000 1.160 181 F HN 0.523 nan 8.300 nan 0.000 0.440 182 S N 0.945 116.766 115.700 0.203 0.000 2.593 182 S HA 0.082 4.585 4.470 0.055 0.000 0.235 182 S C 1.575 176.255 174.600 0.133 0.000 1.059 182 S CA -0.307 57.983 58.200 0.150 0.000 0.953 182 S CB 0.449 63.719 63.200 0.116 0.000 0.897 182 S HN 0.634 nan 8.310 nan 0.000 0.507 183 K N 1.392 121.882 120.400 0.150 0.000 2.240 183 K HA 0.301 4.654 4.320 0.055 0.000 0.202 183 K C 1.563 178.225 176.600 0.104 0.000 1.053 183 K CA 0.380 56.737 56.287 0.115 0.000 0.973 183 K CB -0.004 32.561 32.500 0.109 0.000 0.924 183 K HN 0.196 nan 8.250 nan 0.000 0.477 184 L N 0.928 122.237 121.223 0.143 0.000 2.240 184 L HA 0.006 4.379 4.340 0.055 0.000 0.211 184 L C 1.022 177.897 176.870 0.008 0.000 1.106 184 L CA 0.804 55.684 54.840 0.066 0.000 0.793 184 L CB -0.022 42.068 42.059 0.052 0.000 0.927 184 L HN 0.090 nan 8.230 nan 0.000 0.446 185 T N -1.199 113.377 114.554 0.036 0.000 3.332 185 T HA 0.196 4.579 4.350 0.055 0.000 0.246 185 T C 0.216 174.920 174.700 0.005 0.000 0.943 185 T CA -0.222 61.879 62.100 0.001 0.000 0.922 185 T CB -0.756 68.124 68.868 0.021 0.000 1.086 185 T HN 0.130 nan 8.240 nan 0.000 0.590 186 c N 0.905 119.507 118.600 0.003 0.000 2.399 186 c HA 0.726 5.329 4.570 0.055 0.000 0.348 186 c C 1.109 175.187 174.090 -0.020 0.000 1.183 186 c CA -0.986 55.337 56.329 -0.010 0.000 2.023 186 c CB 1.489 44.000 42.510 0.002 0.000 2.361 186 c HN 0.535 nan 8.230 nan 0.000 0.521 187 S N 1.441 117.122 115.700 -0.031 0.000 2.564 187 S HA 0.177 4.680 4.470 0.055 0.000 0.278 187 S C -1.419 173.169 174.600 -0.020 0.000 1.333 187 S CA -0.681 57.502 58.200 -0.029 0.000 1.048 187 S CB 0.583 63.761 63.200 -0.037 0.000 0.900 187 S HN 0.588 nan 8.310 nan 0.000 0.505 188 P HA -0.114 nan 4.420 nan 0.000 0.220 188 P C 0.975 178.267 177.300 -0.012 0.000 1.144 188 P CA 1.049 64.142 63.100 -0.011 0.000 0.800 188 P CB 0.033 31.727 31.700 -0.010 0.000 0.772 189 Q N -1.310 118.479 119.800 -0.017 0.000 2.576 189 Q HA -0.103 4.271 4.340 0.055 0.000 0.218 189 Q C 0.233 176.221 176.000 -0.020 0.000 0.983 189 Q CA 0.885 56.677 55.803 -0.019 0.000 0.920 189 Q CB -0.563 28.161 28.738 -0.022 0.000 0.973 189 Q HN 0.397 nan 8.270 nan 0.000 0.528 190 c N -2.117 116.472 118.600 -0.018 0.000 3.206 190 c HA 0.729 5.333 4.570 0.055 0.000 0.206 190 c C 0.562 174.650 174.090 -0.005 0.000 1.836 190 c CA -1.588 54.732 56.329 -0.016 0.000 1.382 190 c CB -0.876 41.623 42.510 -0.020 0.000 2.405 190 c HN 0.214 nan 8.230 nan 0.000 0.516 191 A N 0.839 123.658 122.820 -0.002 0.000 2.546 191 A HA 0.496 4.849 4.320 0.055 0.000 0.243 191 A C 1.421 179.011 177.584 0.010 0.000 1.063 191 A CA 1.365 53.405 52.037 0.006 0.000 0.757 191 A CB -0.709 18.294 19.000 0.005 0.000 0.991 191 A HN 2.570 nan 8.150 nan 0.000 0.503 192 G N 1.286 110.098 108.800 0.021 0.000 2.370 192 G HA2 0.389 4.382 3.960 0.055 0.000 0.268 192 G HA3 0.389 4.382 3.960 0.055 0.000 0.268 192 G C 0.618 175.537 174.900 0.032 0.000 1.122 192 G CA 0.363 45.480 45.100 0.029 0.000 0.963 192 G HN 2.700 nan 8.290 nan 0.000 0.500 193 G N -1.253 107.570 108.800 0.039 0.000 2.349 193 G HA2 0.735 4.729 3.960 0.055 0.000 0.294 193 G HA3 0.735 4.729 3.960 0.055 0.000 0.294 193 G C -1.088 173.847 174.900 0.059 0.000 1.380 193 G CA -0.796 44.334 45.100 0.049 0.000 0.811 193 G HN 0.605 nan 8.290 nan 0.000 0.519 194 R N -1.071 119.474 120.500 0.075 0.000 2.621 194 R HA 0.641 5.014 4.340 0.055 0.000 0.292 194 R C -0.193 176.162 176.300 0.090 0.000 0.969 194 R CA -0.598 55.553 56.100 0.085 0.000 0.887 194 R CB 1.886 32.248 30.300 0.102 0.000 1.180 194 R HN 0.929 nan 8.270 nan 0.000 0.450 195 c N 1.052 119.693 118.600 0.067 0.000 2.397 195 c HA 0.488 5.091 4.570 0.055 0.000 0.343 195 c C 1.190 175.325 174.090 0.074 0.000 1.188 195 c CA -0.955 55.386 56.329 0.019 0.000 1.992 195 c CB 0.001 42.469 42.510 -0.069 0.000 2.358 195 c HN 1.076 nan 8.230 nan 0.000 0.518 196 Y N 0.626 120.958 120.300 0.054 0.000 2.482 196 Y HA 0.559 5.141 4.550 0.053 0.000 0.270 196 Y C 0.657 176.587 175.900 0.050 0.000 1.152 196 Y CA 0.045 58.178 58.100 0.054 0.000 1.292 196 Y CB -0.417 38.072 38.460 0.049 0.000 1.070 196 Y HN 1.025 nan 8.280 nan 0.000 0.528 197 G N 0.107 108.741 108.800 -0.276 0.000 2.660 197 G HA2 0.395 4.389 3.960 0.055 0.000 0.290 197 G HA3 0.395 4.389 3.960 0.055 0.000 0.290 197 G C -2.606 172.203 174.900 -0.152 0.000 1.432 197 G CA -1.369 43.628 45.100 -0.172 0.000 0.807 197 G HN -0.239 nan 8.290 nan 0.000 0.485 198 P HA 0.078 nan 4.420 nan 0.000 0.231 198 P C 0.491 177.747 177.300 -0.073 0.000 1.168 198 P CA 0.435 63.498 63.100 -0.061 0.000 0.779 198 P CB 0.452 32.131 31.700 -0.034 0.000 0.844 199 K N 1.252 121.597 120.400 -0.092 0.000 2.319 199 K HA 0.097 4.450 4.320 0.055 0.000 0.265 199 K C -1.276 175.269 176.600 -0.091 0.000 1.000 199 K CA -1.425 54.816 56.287 -0.078 0.000 0.943 199 K CB 0.271 32.731 32.500 -0.067 0.000 0.950 199 K HN -0.026 nan 8.250 nan 0.000 0.485 200 P HA -0.122 nan 4.420 nan 0.000 0.223 200 P C 0.355 177.621 177.300 -0.057 0.000 1.151 200 P CA 1.300 64.368 63.100 -0.053 0.000 0.787 200 P CB 0.286 31.965 31.700 -0.034 0.000 0.788 201 R N -0.043 120.422 120.500 -0.059 0.000 2.276 201 R HA 0.083 4.456 4.340 0.055 0.000 0.196 201 R C 1.364 177.620 176.300 -0.073 0.000 0.961 201 R CA 0.360 56.436 56.100 -0.040 0.000 1.024 201 R CB -0.047 30.247 30.300 -0.009 0.000 0.940 201 R HN 0.314 nan 8.270 nan 0.000 0.480 202 E N 0.439 120.518 120.200 -0.202 0.000 2.359 202 E HA 0.038 4.421 4.350 0.055 0.000 0.187 202 E C -0.068 176.204 176.600 -0.546 0.000 1.081 202 E CA -0.387 55.676 56.400 -0.562 0.000 0.929 202 E CB 0.094 29.350 29.700 -0.739 0.000 1.086 202 E HN 0.219 nan 8.360 nan 0.000 0.462 203 c N 0.012 118.509 118.600 -0.171 0.000 2.553 203 c HA 0.258 4.862 4.570 0.055 0.000 0.345 203 c C 0.973 175.118 174.090 0.093 0.000 1.369 203 c CA -0.953 55.345 56.329 -0.051 0.000 2.447 203 c CB 0.350 42.842 42.510 -0.030 0.000 2.358 203 c HN 0.418 nan 8.230 nan 0.000 0.676 204 c N 0.162 118.828 118.600 0.111 0.000 2.595 204 c HA 0.426 5.030 4.570 0.055 0.000 0.338 204 c C 0.291 174.445 174.090 0.105 0.000 1.219 204 c CA -0.423 56.009 56.329 0.172 0.000 1.811 204 c CB 0.715 43.349 42.510 0.206 0.000 2.313 204 c HN 0.894 nan 8.230 nan 0.000 0.499 205 H N 0.984 120.081 119.070 0.044 0.000 2.897 205 H HA 0.054 4.638 4.556 0.048 0.000 0.347 205 H C 0.499 175.812 175.328 -0.026 0.000 1.068 205 H CA 0.674 56.699 56.048 -0.038 0.000 1.426 205 H CB 0.744 30.473 29.762 -0.056 0.000 1.410 205 H HN 0.530 nan 8.280 nan 0.000 0.597 206 L N 4.694 125.771 121.223 -0.243 0.000 2.450 206 L HA -0.173 4.200 4.340 0.055 0.000 0.224 206 L C 1.907 178.952 176.870 0.292 0.000 1.149 206 L CA 0.730 55.556 54.840 -0.023 0.000 0.816 206 L CB -0.476 41.503 42.059 -0.134 0.000 0.932 206 L HN 0.532 nan 8.230 nan 0.000 0.449 207 F N -1.382 118.800 119.950 0.386 0.000 2.456 207 F HA 0.031 4.581 4.527 0.038 0.000 0.298 207 F C 1.635 177.538 175.800 0.172 0.000 1.104 207 F CA -1.210 56.943 58.000 0.255 0.000 1.435 207 F CB -1.388 37.737 39.000 0.208 0.000 1.078 207 F HN -0.055 nan 8.300 nan 0.000 0.546 208 c N 1.209 120.019 118.600 0.349 0.000 2.679 208 c HA 0.518 5.121 4.570 0.055 0.000 0.417 208 c C 0.887 175.085 174.090 0.180 0.000 1.302 208 c CA -0.800 55.668 56.329 0.232 0.000 1.973 208 c CB -0.517 42.111 42.510 0.197 0.000 2.715 208 c HN 0.391 nan 8.230 nan 0.000 0.628 209 A N 2.450 125.355 122.820 0.142 0.000 2.356 209 A HA 0.751 5.104 4.320 0.055 0.000 0.310 209 A C 0.543 178.180 177.584 0.089 0.000 1.075 209 A CA 0.495 52.596 52.037 0.107 0.000 0.746 209 A CB 0.719 19.770 19.000 0.085 0.000 1.221 209 A HN 2.208 nan 8.150 nan 0.000 0.443 210 G N 1.803 110.652 108.800 0.082 0.000 3.031 210 G HA2 0.127 4.120 3.960 0.055 0.000 0.289 210 G HA3 0.127 4.120 3.960 0.055 0.000 0.289 210 G C 0.950 175.899 174.900 0.081 0.000 1.393 210 G CA 0.567 45.709 45.100 0.070 0.000 1.010 210 G HN 2.087 nan 8.290 nan 0.000 0.579 211 G N -1.002 107.845 108.800 0.079 0.000 2.890 211 G HA2 0.768 4.761 3.960 0.055 0.000 0.189 211 G HA3 0.768 4.761 3.960 0.055 0.000 0.189 211 G C 0.027 174.994 174.900 0.111 0.000 1.342 211 G CA 0.730 45.888 45.100 0.096 0.000 1.026 211 G HN 2.488 nan 8.290 nan 0.000 0.579 212 c N -3.755 114.912 118.600 0.112 0.000 2.925 212 c HA 0.516 5.119 4.570 0.055 0.000 0.364 212 c C 0.773 174.894 174.090 0.052 0.000 1.118 212 c CA -0.090 56.298 56.329 0.099 0.000 1.075 212 c CB 0.761 43.357 42.510 0.143 0.000 1.398 212 c HN 0.713 nan 8.230 nan 0.000 0.543 213 T N 0.591 115.116 114.554 -0.049 0.000 3.021 213 T HA 0.472 4.855 4.350 0.055 0.000 0.245 213 T C 1.020 175.399 174.700 -0.535 0.000 1.028 213 T CA 1.522 63.510 62.100 -0.186 0.000 1.139 213 T CB 0.093 68.896 68.868 -0.109 0.000 0.884 213 T HN 1.364 nan 8.240 nan 0.000 0.457 214 G N 0.813 109.378 108.800 -0.392 0.000 3.251 214 G HA2 0.508 4.501 3.960 0.055 0.000 0.248 214 G HA3 0.508 4.501 3.960 0.055 0.000 0.248 214 G C -2.324 172.508 174.900 -0.113 0.000 1.320 214 G CA -0.929 43.893 45.100 -0.463 0.000 0.982 214 G HN -0.089 nan 8.290 nan 0.000 0.575 215 P HA 0.142 nan 4.420 nan 0.000 0.245 215 P C 1.017 178.404 177.300 0.145 0.000 1.203 215 P CA 0.520 63.718 63.100 0.164 0.000 0.792 215 P CB 0.193 31.990 31.700 0.162 0.000 0.997 216 T N -2.219 112.387 114.554 0.087 0.000 2.847 216 T HA 0.118 4.501 4.350 0.055 0.000 0.279 216 T C 1.323 176.028 174.700 0.007 0.000 0.984 216 T CA -0.589 61.553 62.100 0.070 0.000 0.988 216 T CB 0.673 69.551 68.868 0.017 0.000 1.040 216 T HN -0.000 nan 8.240 nan 0.000 0.528 217 Q N 0.567 120.246 119.800 -0.201 0.000 2.488 217 Q HA -0.035 4.338 4.340 0.055 0.000 0.211 217 Q C 1.051 177.015 176.000 -0.061 0.000 0.967 217 Q CA 1.049 56.699 55.803 -0.254 0.000 0.926 217 Q CB -0.348 28.105 28.738 -0.474 0.000 0.992 217 Q HN 0.796 nan 8.270 nan 0.000 0.506 218 K N 0.453 120.826 120.400 -0.044 0.000 2.444 218 K HA 0.042 4.395 4.320 0.055 0.000 0.193 218 K C 0.078 176.680 176.600 0.002 0.000 1.024 218 K CA 0.383 56.656 56.287 -0.024 0.000 1.077 218 K CB 0.530 33.012 32.500 -0.030 0.000 0.833 218 K HN 0.151 nan 8.250 nan 0.000 0.517 219 D N 0.024 120.433 120.400 0.015 0.000 2.469 219 D HA 0.052 4.725 4.640 0.055 0.000 0.213 219 D C 0.222 176.551 176.300 0.048 0.000 1.135 219 D CA -0.074 53.934 54.000 0.013 0.000 0.834 219 D CB 0.198 40.985 40.800 -0.022 0.000 1.009 219 D HN 0.056 nan 8.370 nan 0.000 0.507 220 c N 0.956 119.608 118.600 0.088 0.000 2.689 220 c HA 0.215 4.818 4.570 0.055 0.000 0.409 220 c C 2.531 176.691 174.090 0.116 0.000 1.293 220 c CA -0.581 55.820 56.329 0.120 0.000 2.136 220 c CB 0.380 42.985 42.510 0.159 0.000 2.719 220 c HN 0.217 nan 8.230 nan 0.000 0.644 221 I N 1.140 121.770 120.570 0.101 0.000 2.233 221 I HA 0.012 4.215 4.170 0.055 0.000 0.243 221 I C 1.280 177.443 176.117 0.077 0.000 1.093 221 I CA 1.479 62.825 61.300 0.077 0.000 1.380 221 I CB -0.258 37.774 38.000 0.053 0.000 1.067 221 I HN 0.793 nan 8.210 nan 0.000 0.413 222 A N -0.778 122.094 122.820 0.088 0.000 2.566 222 A HA 0.587 4.940 4.320 0.055 0.000 0.292 222 A C -1.353 176.313 177.584 0.137 0.000 1.112 222 A CA -0.480 51.600 52.037 0.072 0.000 0.707 222 A CB 1.201 20.207 19.000 0.010 0.000 1.302 222 A HN 0.196 nan 8.150 nan 0.000 0.409 223 c N 0.958 119.649 118.600 0.152 0.000 2.303 223 c HA 0.456 5.059 4.570 0.055 0.000 0.326 223 c C 1.728 175.876 174.090 0.096 0.000 1.285 223 c CA -0.459 55.971 56.329 0.167 0.000 1.675 223 c CB 0.738 43.378 42.510 0.217 0.000 2.289 223 c HN 1.068 nan 8.230 nan 0.000 0.512 224 K N 1.621 122.090 120.400 0.115 0.000 2.283 224 K HA -0.110 4.243 4.320 0.055 0.000 0.202 224 K C 1.163 177.777 176.600 0.024 0.000 1.048 224 K CA 1.438 57.774 56.287 0.082 0.000 0.948 224 K CB 0.169 32.750 32.500 0.135 0.000 0.742 224 K HN 0.889 nan 8.250 nan 0.000 0.458 225 N N -1.134 117.562 118.700 -0.007 0.000 2.123 225 N HA 0.041 4.814 4.740 0.055 0.000 0.202 225 N C -0.312 175.148 175.510 -0.084 0.000 1.383 225 N CA -0.211 52.807 53.050 -0.053 0.000 0.990 225 N CB -0.489 37.939 38.487 -0.098 0.000 1.258 225 N HN -0.210 nan 8.380 nan 0.000 0.335 226 F N -0.412 119.491 119.950 -0.078 0.000 2.394 226 F HA 0.406 4.956 4.527 0.037 0.000 0.340 226 F C -0.352 175.475 175.800 0.046 0.000 1.105 226 F CA -0.732 57.262 58.000 -0.010 0.000 1.124 226 F CB 0.919 39.892 39.000 -0.045 0.000 1.145 226 F HN 0.259 nan 8.300 nan 0.000 0.505 227 F N 4.308 124.310 119.950 0.088 0.000 2.332 227 F HA 0.301 4.858 4.527 0.051 0.000 0.368 227 F C -0.481 175.366 175.800 0.078 0.000 1.110 227 F CA -0.719 57.313 58.000 0.053 0.000 1.087 227 F CB 0.348 39.351 39.000 0.004 0.000 1.235 227 F HN 0.300 nan 8.300 nan 0.000 0.470 228 D N 5.429 125.604 120.400 -0.375 0.000 2.485 228 D HA 0.154 4.828 4.640 0.055 0.000 0.229 228 D C -0.008 175.971 176.300 -0.535 0.000 1.101 228 D CA 0.009 53.822 54.000 -0.312 0.000 0.906 228 D CB 0.420 41.136 40.800 -0.139 0.000 1.019 228 D HN 0.671 nan 8.370 nan 0.000 0.516 229 E N 2.345 122.168 120.200 -0.629 0.000 2.360 229 E HA -0.210 4.173 4.350 0.055 0.000 0.238 229 E C 0.940 177.252 176.600 -0.480 0.000 1.186 229 E CA 1.374 57.536 56.400 -0.397 0.000 0.719 229 E CB -1.319 28.279 29.700 -0.171 0.000 1.236 229 E HN 0.858 nan 8.360 nan 0.000 0.386 230 G N -2.590 105.597 108.800 -1.020 0.000 2.213 230 G HA2 -0.261 3.732 3.960 0.055 0.000 0.226 230 G HA3 -0.261 3.732 3.960 0.055 0.000 0.226 230 G C 0.198 174.912 174.900 -0.309 0.000 0.992 230 G CA -0.130 44.726 45.100 -0.408 0.000 0.632 230 G HN 0.696 nan 8.290 nan 0.000 0.511 231 V N 1.046 120.712 119.914 -0.412 0.000 2.581 231 V HA 0.593 4.747 4.120 0.055 0.000 0.303 231 V C 0.640 176.641 176.094 -0.154 0.000 1.041 231 V CA -0.686 61.497 62.300 -0.194 0.000 0.907 231 V CB 1.755 33.492 31.823 -0.145 0.000 0.994 231 V HN 0.442 nan 8.190 nan 0.000 0.442 232 c N 5.618 124.210 118.600 -0.014 0.000 2.330 232 c HA 0.753 5.356 4.570 0.055 0.000 0.344 232 c C 0.142 174.226 174.090 -0.010 0.000 1.273 232 c CA -0.973 55.380 56.329 0.039 0.000 1.879 232 c CB -0.073 42.536 42.510 0.166 0.000 2.376 232 c HN 0.968 nan 8.230 nan 0.000 0.534 233 K N 2.187 122.502 120.400 -0.142 0.000 2.532 233 K HA 0.385 4.738 4.320 0.055 0.000 0.265 233 K C 0.031 176.432 176.600 -0.333 0.000 0.948 233 K CA -0.506 55.648 56.287 -0.223 0.000 0.842 233 K CB 1.287 33.738 32.500 -0.082 0.000 1.392 233 K HN 0.400 nan 8.250 nan 0.000 0.436 234 E N 1.257 121.236 120.200 -0.367 0.000 2.085 234 E HA -0.123 4.260 4.350 0.055 0.000 0.194 234 E C -0.349 176.173 176.600 -0.129 0.000 0.994 234 E CA 1.633 57.894 56.400 -0.233 0.000 0.801 234 E CB 0.290 29.937 29.700 -0.089 0.000 0.743 234 E HN 0.551 nan 8.360 nan 0.000 0.453 235 E N -1.140 118.937 120.200 -0.205 0.000 2.393 235 E HA 0.263 4.646 4.350 0.055 0.000 0.273 235 E C -1.327 175.021 176.600 -0.420 0.000 0.918 235 E CA -0.599 55.569 56.400 -0.387 0.000 0.773 235 E CB 2.554 32.102 29.700 -0.254 0.000 1.275 235 E HN -0.040 nan 8.360 nan 0.000 0.451 236 c N 2.664 120.878 118.600 -0.643 0.000 2.593 236 c HA 0.323 4.926 4.570 0.055 0.000 0.409 236 c C -2.176 171.766 174.090 -0.247 0.000 1.304 236 c CA -1.544 54.536 56.329 -0.414 0.000 2.007 236 c CB -0.451 41.776 42.510 -0.472 0.000 2.614 236 c HN 0.436 nan 8.230 nan 0.000 0.585 237 P HA 0.178 nan 4.420 nan 0.000 0.261 237 P C -2.452 174.763 177.300 -0.142 0.000 1.203 237 P CA -0.452 62.570 63.100 -0.130 0.000 0.767 237 P CB -0.084 31.554 31.700 -0.103 0.000 0.785 238 P HA 0.133 nan 4.420 nan 0.000 0.271 238 P C 1.038 178.253 177.300 -0.143 0.000 1.218 238 P CA -0.035 62.987 63.100 -0.129 0.000 0.780 238 P CB 0.392 32.039 31.700 -0.089 0.000 0.901 239 M N 0.874 120.364 119.600 -0.184 0.000 2.319 239 M HA -0.041 4.472 4.480 0.055 0.000 0.265 239 M C 0.608 176.841 176.300 -0.112 0.000 1.068 239 M CA 1.631 56.806 55.300 -0.207 0.000 1.118 239 M CB -0.698 31.716 32.600 -0.310 0.000 1.395 239 M HN 0.330 nan 8.290 nan 0.000 0.435 240 R N 0.430 120.885 120.500 -0.075 0.000 2.451 240 R HA 0.417 4.790 4.340 0.055 0.000 0.307 240 R C -0.555 175.737 176.300 -0.014 0.000 0.965 240 R CA -0.407 55.673 56.100 -0.032 0.000 0.865 240 R CB 2.172 32.466 30.300 -0.010 0.000 1.174 240 R HN -0.038 nan 8.270 nan 0.000 0.455 241 K N 2.927 123.323 120.400 -0.007 0.000 2.274 241 K HA 0.203 4.556 4.320 0.055 0.000 0.262 241 K C -1.168 175.462 176.600 0.051 0.000 0.961 241 K CA -0.647 55.649 56.287 0.015 0.000 0.833 241 K CB 1.188 33.678 32.500 -0.017 0.000 1.102 241 K HN 0.480 nan 8.250 nan 0.000 0.436 242 Y N 3.705 123.973 120.300 -0.053 0.000 2.425 242 Y HA 0.049 4.632 4.550 0.055 0.000 0.331 242 Y C -0.071 175.783 175.900 -0.077 0.000 1.157 242 Y CA 0.102 58.168 58.100 -0.057 0.000 1.372 242 Y CB 0.664 39.090 38.460 -0.056 0.000 1.253 242 Y HN 0.549 nan 8.280 nan 0.000 0.536 243 N N 8.215 126.512 118.700 -0.671 0.000 2.501 243 N HA 0.209 4.982 4.740 0.055 0.000 0.245 243 N C -2.086 172.920 175.510 -0.841 0.000 0.974 243 N CA -2.155 50.566 53.050 -0.549 0.000 0.941 243 N CB 1.565 39.851 38.487 -0.336 0.000 1.122 243 N HN 0.465 nan 8.380 nan 0.000 0.507 244 P HA -0.088 nan 4.420 nan 0.000 0.219 244 P C 0.826 177.733 177.300 -0.654 0.000 1.146 244 P CA 1.322 64.067 63.100 -0.592 0.000 0.808 244 P CB 0.385 31.927 31.700 -0.262 0.000 0.779 245 T N -0.764 113.559 114.554 -0.385 0.000 2.852 245 T HA -0.050 4.333 4.350 0.055 0.000 0.256 245 T C 1.786 176.434 174.700 -0.086 0.000 1.038 245 T CA 2.018 64.004 62.100 -0.190 0.000 1.141 245 T CB -1.008 67.799 68.868 -0.102 0.000 0.869 245 T HN 0.296 nan 8.240 nan 0.000 0.439 246 T N -1.377 113.094 114.554 -0.138 0.000 3.107 246 T HA 0.100 4.483 4.350 0.055 0.000 0.249 246 T C 0.357 175.098 174.700 0.069 0.000 1.096 246 T CA -0.387 61.705 62.100 -0.013 0.000 1.012 246 T CB -0.771 68.066 68.868 -0.050 0.000 0.977 246 T HN 0.359 nan 8.240 nan 0.000 0.527 247 Y N -0.229 119.948 120.300 -0.205 0.000 3.225 247 Y HA -0.126 4.458 4.550 0.057 0.000 0.211 247 Y C 0.222 176.062 175.900 -0.100 0.000 1.223 247 Y CA 0.232 58.230 58.100 -0.170 0.000 1.284 247 Y CB -2.256 36.206 38.460 0.004 0.000 1.367 247 Y HN 0.361 nan 8.280 nan 0.000 0.566 248 V N 1.227 121.051 119.914 -0.151 0.000 2.760 248 V HA 0.466 4.619 4.120 0.055 0.000 0.309 248 V C -0.408 175.665 176.094 -0.035 0.000 1.077 248 V CA -1.259 61.032 62.300 -0.015 0.000 0.910 248 V CB 2.194 34.014 31.823 -0.006 0.000 1.008 248 V HN 0.188 nan 8.190 nan 0.000 0.424 249 L N 5.671 126.967 121.223 0.120 0.000 2.375 249 L HA 0.412 4.786 4.340 0.055 0.000 0.276 249 L C 0.517 177.417 176.870 0.051 0.000 1.162 249 L CA -0.060 54.870 54.840 0.149 0.000 0.991 249 L CB 0.248 42.413 42.059 0.175 0.000 1.315 249 L HN 0.763 nan 8.230 nan 0.000 0.431 250 E N 1.412 121.615 120.200 0.005 0.000 2.392 250 E HA 0.041 4.424 4.350 0.055 0.000 0.259 250 E C 0.012 176.607 176.600 -0.008 0.000 1.108 250 E CA -0.002 56.391 56.400 -0.012 0.000 0.916 250 E CB 0.966 30.644 29.700 -0.037 0.000 0.989 250 E HN 0.315 nan 8.360 nan 0.000 0.432 251 T N 2.087 116.633 114.554 -0.013 0.000 2.794 251 T HA 0.065 4.448 4.350 0.055 0.000 0.296 251 T C -0.284 174.397 174.700 -0.032 0.000 0.949 251 T CA -0.669 61.419 62.100 -0.020 0.000 1.101 251 T CB 0.183 69.043 68.868 -0.013 0.000 0.905 251 T HN 0.268 nan 8.240 nan 0.000 0.516 252 N N 6.078 124.750 118.700 -0.046 0.000 2.420 252 N HA 0.285 5.059 4.740 0.055 0.000 0.249 252 N C -1.253 174.224 175.510 -0.056 0.000 1.033 252 N CA -2.279 50.738 53.050 -0.054 0.000 0.944 252 N CB 1.663 40.109 38.487 -0.067 0.000 1.113 252 N HN 0.421 nan 8.380 nan 0.000 0.502 253 P HA -0.073 nan 4.420 nan 0.000 0.218 253 P C 0.151 177.426 177.300 -0.042 0.000 1.149 253 P CA 1.128 64.206 63.100 -0.036 0.000 0.817 253 P CB 0.545 32.228 31.700 -0.028 0.000 0.785 254 E N 0.155 120.325 120.200 -0.049 0.000 2.437 254 E HA 0.157 4.540 4.350 0.055 0.000 0.189 254 E C 1.077 177.634 176.600 -0.072 0.000 1.054 254 E CA -0.092 56.277 56.400 -0.052 0.000 0.874 254 E CB -0.112 29.560 29.700 -0.048 0.000 1.011 254 E HN 0.194 nan 8.360 nan 0.000 0.474 255 G N 1.180 109.925 108.800 -0.092 0.000 2.491 255 G HA2 0.219 4.212 3.960 0.055 0.000 0.242 255 G HA3 0.219 4.212 3.960 0.055 0.000 0.242 255 G C -0.155 174.647 174.900 -0.164 0.000 1.266 255 G CA -0.130 44.885 45.100 -0.141 0.000 0.844 255 G HN -0.043 nan 8.290 nan 0.000 0.571 256 K N 0.144 120.431 120.400 -0.188 0.000 2.477 256 K HA 0.357 4.710 4.320 0.055 0.000 0.255 256 K C -1.361 175.117 176.600 -0.203 0.000 0.952 256 K CA -0.719 55.481 56.287 -0.145 0.000 0.826 256 K CB 2.133 34.612 32.500 -0.036 0.000 1.331 256 K HN 0.526 nan 8.250 nan 0.000 0.437 257 Y N 0.638 120.955 120.300 0.028 0.000 2.299 257 Y HA 0.353 4.936 4.550 0.055 0.000 0.326 257 Y C 0.467 176.431 175.900 0.107 0.000 1.164 257 Y CA -0.540 57.589 58.100 0.049 0.000 1.234 257 Y CB 1.321 39.806 38.460 0.042 0.000 1.219 257 Y HN 0.548 nan 8.280 nan 0.000 0.497 258 A N 4.226 127.215 122.820 0.281 0.000 2.309 258 A HA 0.315 4.668 4.320 0.055 0.000 0.290 258 A C -1.405 176.422 177.584 0.406 0.000 1.206 258 A CA -0.362 51.883 52.037 0.347 0.000 0.850 258 A CB -0.458 18.723 19.000 0.302 0.000 1.118 258 A HN 0.830 nan 8.150 nan 0.000 0.523 259 Y N 3.765 124.215 120.300 0.250 0.000 2.646 259 Y HA 0.482 5.066 4.550 0.057 0.000 0.334 259 Y C 0.857 176.845 175.900 0.146 0.000 1.004 259 Y CA 0.260 58.459 58.100 0.165 0.000 1.301 259 Y CB 0.328 38.859 38.460 0.117 0.000 1.093 259 Y HN 1.441 nan 8.280 nan 0.000 0.530 260 G N 3.308 112.094 108.800 -0.023 0.000 2.565 260 G HA2 -0.388 3.605 3.960 0.055 0.000 0.295 260 G HA3 -0.388 3.605 3.960 0.055 0.000 0.295 260 G C 0.625 175.345 174.900 -0.301 0.000 1.165 260 G CA 0.295 45.290 45.100 -0.175 0.000 0.977 260 G HN 1.430 nan 8.290 nan 0.000 0.546 261 A N 0.055 122.643 122.820 -0.387 0.000 2.507 261 A HA 0.645 4.999 4.320 0.055 0.000 0.270 261 A C 0.811 178.217 177.584 -0.296 0.000 1.318 261 A CA 1.568 53.219 52.037 -0.643 0.000 0.924 261 A CB -0.070 18.681 19.000 -0.415 0.000 1.061 261 A HN 1.118 nan 8.150 nan 0.000 0.516 262 T N -0.453 114.057 114.554 -0.074 0.000 2.885 262 T HA 0.418 4.802 4.350 0.055 0.000 0.285 262 T C -0.640 174.265 174.700 0.341 0.000 1.019 262 T CA -0.311 61.889 62.100 0.166 0.000 1.010 262 T CB 1.361 70.255 68.868 0.044 0.000 1.022 262 T HN 0.183 nan 8.240 nan 0.000 0.466 263 c N 3.605 122.397 118.600 0.321 0.000 2.281 263 c HA 0.784 5.387 4.570 0.055 0.000 0.325 263 c C 0.192 174.399 174.090 0.194 0.000 1.282 263 c CA -0.755 55.720 56.329 0.243 0.000 1.640 263 c CB -0.706 41.887 42.510 0.139 0.000 2.288 263 c HN 0.777 nan 8.230 nan 0.000 0.507 264 V N 2.238 122.281 119.914 0.214 0.000 2.876 264 V HA 0.632 4.785 4.120 0.055 0.000 0.312 264 V C 0.289 176.495 176.094 0.186 0.000 1.085 264 V CA -0.770 61.643 62.300 0.187 0.000 0.945 264 V CB 1.917 33.859 31.823 0.198 0.000 1.017 264 V HN 0.643 nan 8.190 nan 0.000 0.428 265 K N 1.116 121.601 120.400 0.141 0.000 2.007 265 K HA 0.160 4.513 4.320 0.055 0.000 0.206 265 K C 0.998 177.722 176.600 0.206 0.000 1.047 265 K CA 1.493 57.868 56.287 0.148 0.000 0.937 265 K CB 0.093 32.645 32.500 0.088 0.000 0.718 265 K HN 0.861 nan 8.250 nan 0.000 0.438 266 E N -0.837 119.428 120.200 0.109 0.000 2.254 266 E HA 0.240 4.623 4.350 0.055 0.000 0.258 266 E C -0.807 175.755 176.600 -0.064 0.000 1.033 266 E CA -0.710 55.702 56.400 0.020 0.000 0.893 266 E CB 1.649 31.345 29.700 -0.007 0.000 1.204 266 E HN 0.094 nan 8.360 nan 0.000 0.425 267 c N 1.970 120.457 118.600 -0.189 0.000 2.493 267 c HA 0.487 5.091 4.570 0.055 0.000 0.326 267 c C -2.149 171.748 174.090 -0.322 0.000 1.200 267 c CA -1.365 54.791 56.329 -0.289 0.000 1.739 267 c CB 1.136 43.428 42.510 -0.365 0.000 2.300 267 c HN 0.544 nan 8.230 nan 0.000 0.500 268 P HA 0.096 nan 4.420 nan 0.000 0.264 268 P C 0.773 177.851 177.300 -0.369 0.000 1.183 268 P CA 0.512 63.365 63.100 -0.411 0.000 0.763 268 P CB 0.395 31.723 31.700 -0.621 0.000 0.807 269 G N 2.170 110.869 108.800 -0.168 0.000 2.499 269 G HA2 -0.278 3.715 3.960 0.055 0.000 0.221 269 G HA3 -0.278 3.715 3.960 0.055 0.000 0.221 269 G C 1.026 175.888 174.900 -0.064 0.000 1.109 269 G CA 1.100 46.143 45.100 -0.095 0.000 0.749 269 G HN 0.821 nan 8.290 nan 0.000 0.568 270 H N -1.598 117.428 119.070 -0.073 0.000 2.539 270 H HA 0.566 5.154 4.556 0.055 0.000 0.267 270 H C 0.515 175.816 175.328 -0.045 0.000 0.982 270 H CA -0.344 55.680 56.048 -0.040 0.000 1.146 270 H CB -0.001 29.753 29.762 -0.014 0.000 1.382 270 H HN 0.248 nan 8.280 nan 0.000 0.577 271 L N 0.788 121.793 121.223 -0.364 0.000 2.371 271 L HA 0.466 4.839 4.340 0.055 0.000 0.262 271 L C -0.960 175.782 176.870 -0.213 0.000 1.006 271 L CA -1.291 53.392 54.840 -0.262 0.000 0.818 271 L CB 2.709 44.562 42.059 -0.343 0.000 1.354 271 L HN 0.087 nan 8.230 nan 0.000 0.415 272 L N 1.985 123.117 121.223 -0.151 0.000 2.317 272 L HA 0.565 4.938 4.340 0.055 0.000 0.281 272 L C -0.085 176.689 176.870 -0.159 0.000 1.024 272 L CA -0.724 54.026 54.840 -0.150 0.000 0.810 272 L CB 1.418 43.413 42.059 -0.106 0.000 1.240 272 L HN 0.576 nan 8.230 nan 0.000 0.427 273 R N 0.636 120.997 120.500 -0.233 0.000 2.340 273 R HA 0.465 4.838 4.340 0.055 0.000 0.300 273 R C -1.286 174.965 176.300 -0.082 0.000 1.069 273 R CA -0.539 55.390 56.100 -0.285 0.000 0.984 273 R CB 1.071 30.902 30.300 -0.782 0.000 1.003 273 R HN 0.548 nan 8.270 nan 0.000 0.459 274 D N 2.241 122.662 120.400 0.035 0.000 2.470 274 D HA 0.080 4.753 4.640 0.055 0.000 0.233 274 D C -0.724 175.648 176.300 0.119 0.000 1.372 274 D CA -0.495 53.547 54.000 0.069 0.000 0.994 274 D CB 0.474 41.294 40.800 0.033 0.000 1.377 274 D HN 0.859 nan 8.370 nan 0.000 0.586 275 N N 3.489 122.267 118.700 0.130 0.000 2.727 275 N HA -0.231 4.543 4.740 0.055 0.000 0.251 275 N C 0.834 176.404 175.510 0.100 0.000 1.040 275 N CA 0.890 53.997 53.050 0.096 0.000 0.712 275 N CB -0.949 37.572 38.487 0.058 0.000 0.912 275 N HN 0.982 nan 8.380 nan 0.000 0.545 276 G N -1.905 106.988 108.800 0.156 0.000 2.184 276 G HA2 -0.124 3.869 3.960 0.055 0.000 0.264 276 G HA3 -0.124 3.869 3.960 0.055 0.000 0.264 276 G C 0.072 175.089 174.900 0.196 0.000 0.975 276 G CA 0.723 45.843 45.100 0.033 0.000 0.642 276 G HN 1.143 nan 8.290 nan 0.000 0.536 277 A N -1.596 121.394 122.820 0.284 0.000 2.430 277 A HA 0.750 5.103 4.320 0.055 0.000 0.300 277 A C -0.277 177.431 177.584 0.207 0.000 1.124 277 A CA 0.054 52.237 52.037 0.243 0.000 0.766 277 A CB 1.630 20.725 19.000 0.158 0.000 1.328 277 A HN 1.005 nan 8.150 nan 0.000 0.424 278 c N 1.963 120.665 118.600 0.170 0.000 2.294 278 c HA 0.617 5.221 4.570 0.055 0.000 0.319 278 c C 0.194 174.330 174.090 0.077 0.000 1.164 278 c CA -0.545 55.823 56.329 0.065 0.000 1.497 278 c CB -0.624 41.898 42.510 0.020 0.000 2.061 278 c HN 0.754 nan 8.230 nan 0.000 0.438 279 V N 3.250 123.183 119.914 0.032 0.000 2.732 279 V HA 0.627 4.780 4.120 0.055 0.000 0.310 279 V C 0.889 176.993 176.094 0.017 0.000 1.053 279 V CA -0.769 61.558 62.300 0.044 0.000 0.957 279 V CB 1.398 33.245 31.823 0.042 0.000 1.018 279 V HN 0.878 nan 8.190 nan 0.000 0.452 280 R N 1.904 122.430 120.500 0.044 0.000 2.100 280 R HA 0.224 4.597 4.340 0.055 0.000 0.220 280 R C 0.936 177.246 176.300 0.016 0.000 1.091 280 R CA 0.731 56.855 56.100 0.040 0.000 0.986 280 R CB -0.210 30.141 30.300 0.086 0.000 0.888 280 R HN 0.611 nan 8.270 nan 0.000 0.444 281 S N -0.660 115.052 115.700 0.020 0.000 2.681 281 S HA 0.438 4.941 4.470 0.055 0.000 0.299 281 S C -1.006 173.596 174.600 0.004 0.000 1.113 281 S CA -0.860 57.346 58.200 0.010 0.000 1.013 281 S CB 2.032 65.244 63.200 0.020 0.000 1.076 281 S HN 0.350 nan 8.310 nan 0.000 0.534 282 c N 2.801 121.400 118.600 -0.002 0.000 2.376 282 c HA 0.688 5.291 4.570 0.055 0.000 0.335 282 c C -2.259 171.836 174.090 0.007 0.000 1.229 282 c CA -1.853 54.474 56.329 -0.003 0.000 1.867 282 c CB 0.256 42.758 42.510 -0.014 0.000 2.319 282 c HN 0.660 nan 8.230 nan 0.000 0.515 283 P HA 0.120 nan 4.420 nan 0.000 0.270 283 P C 0.175 177.482 177.300 0.012 0.000 1.227 283 P CA 0.147 63.255 63.100 0.013 0.000 0.788 283 P CB 0.472 32.181 31.700 0.015 0.000 0.926 284 Q N 1.120 120.927 119.800 0.011 0.000 2.170 284 Q HA -0.150 4.224 4.340 0.055 0.000 0.203 284 Q C 0.964 176.971 176.000 0.011 0.000 0.976 284 Q CA 1.737 57.546 55.803 0.011 0.000 0.858 284 Q CB -0.451 28.292 28.738 0.008 0.000 0.907 284 Q HN 0.524 nan 8.270 nan 0.000 0.433 285 D N -1.662 118.745 120.400 0.011 0.000 2.358 285 D HA 0.121 4.794 4.640 0.055 0.000 0.224 285 D C -0.174 176.134 176.300 0.012 0.000 1.123 285 D CA 0.195 54.202 54.000 0.011 0.000 0.833 285 D CB -0.141 40.666 40.800 0.011 0.000 0.946 285 D HN 0.089 nan 8.370 nan 0.000 0.505 286 K N 0.279 120.686 120.400 0.011 0.000 2.435 286 K HA 0.659 5.012 4.320 0.055 0.000 0.251 286 K C -1.157 175.448 176.600 0.008 0.000 0.954 286 K CA -0.986 55.307 56.287 0.010 0.000 0.820 286 K CB 2.218 34.725 32.500 0.010 0.000 1.292 286 K HN 0.144 nan 8.250 nan 0.000 0.436 287 M N 1.830 121.434 119.600 0.007 0.000 2.364 287 M HA 0.357 4.871 4.480 0.055 0.000 0.334 287 M C -0.787 175.510 176.300 -0.005 0.000 1.107 287 M CA -0.474 54.829 55.300 0.006 0.000 0.988 287 M CB 1.910 34.517 32.600 0.012 0.000 1.673 287 M HN 0.792 nan 8.290 nan 0.000 0.441 288 D N 4.124 124.514 120.400 -0.016 0.000 2.348 288 D HA 0.490 5.163 4.640 0.055 0.000 0.253 288 D C -1.333 174.954 176.300 -0.021 0.000 1.161 288 D CA 0.462 54.437 54.000 -0.041 0.000 0.876 288 D CB 0.587 41.334 40.800 -0.089 0.000 1.160 288 D HN 0.715 nan 8.370 nan 0.000 0.459 289 K N 1.903 122.290 120.400 -0.021 0.000 2.690 289 K HA 0.597 4.950 4.320 0.055 0.000 0.264 289 K C 0.486 177.082 176.600 -0.007 0.000 1.040 289 K CA -0.474 55.813 56.287 -0.000 0.000 0.946 289 K CB 0.386 32.892 32.500 0.009 0.000 1.268 289 K HN 0.966 nan 8.250 nan 0.000 0.473 290 G N 0.555 109.356 108.800 0.002 0.000 2.221 290 G HA2 0.197 4.190 3.960 0.055 0.000 0.265 290 G HA3 0.197 4.190 3.960 0.055 0.000 0.265 290 G C 1.473 176.353 174.900 -0.033 0.000 1.041 290 G CA 1.507 46.605 45.100 -0.003 0.000 0.807 290 G HN 2.527 nan 8.290 nan 0.000 0.502 291 G N -1.221 107.546 108.800 -0.055 0.000 2.162 291 G HA2 -0.144 3.849 3.960 0.055 0.000 0.260 291 G HA3 -0.144 3.849 3.960 0.055 0.000 0.260 291 G C 0.054 174.887 174.900 -0.112 0.000 0.976 291 G CA 1.367 46.410 45.100 -0.094 0.000 0.655 291 G HN 1.720 nan 8.290 nan 0.000 0.533 292 E N -0.635 119.517 120.200 -0.080 0.000 2.222 292 E HA 0.544 4.927 4.350 0.055 0.000 0.267 292 E C -0.032 176.543 176.600 -0.042 0.000 0.884 292 E CA -0.930 55.428 56.400 -0.071 0.000 0.764 292 E CB 1.111 30.785 29.700 -0.044 0.000 1.169 292 E HN 0.156 nan 8.360 nan 0.000 0.413 293 c N 4.452 123.033 118.600 -0.033 0.000 2.492 293 c HA 0.285 4.888 4.570 0.055 0.000 0.362 293 c C 0.127 174.220 174.090 0.004 0.000 1.207 293 c CA -0.480 55.841 56.329 -0.014 0.000 1.626 293 c CB -1.331 41.175 42.510 -0.007 0.000 2.239 293 c HN 0.395 nan 8.230 nan 0.000 0.547 294 V N 7.285 127.201 119.914 0.004 0.000 2.850 294 V HA 0.472 4.625 4.120 0.055 0.000 0.315 294 V C -1.936 174.165 176.094 0.013 0.000 1.064 294 V CA -1.626 60.681 62.300 0.012 0.000 0.979 294 V CB 2.082 33.912 31.823 0.011 0.000 1.039 294 V HN 0.588 nan 8.190 nan 0.000 0.452 295 P HA 0.103 nan 4.420 nan 0.000 0.271 295 P C -0.431 176.877 177.300 0.014 0.000 1.220 295 P CA -0.160 62.949 63.100 0.015 0.000 0.768 295 P CB 0.153 31.862 31.700 0.016 0.000 0.848 296 c N 2.359 120.967 118.600 0.014 0.000 2.585 296 c HA 0.314 4.917 4.570 0.055 0.000 0.406 296 c C 0.867 174.966 174.090 0.014 0.000 1.312 296 c CA -1.027 55.311 56.329 0.015 0.000 1.924 296 c CB -1.194 41.325 42.510 0.015 0.000 2.578 296 c HN 0.482 nan 8.230 nan 0.000 0.580 297 N N 2.478 121.187 118.700 0.015 0.000 2.400 297 N HA 0.457 5.230 4.740 0.055 0.000 0.267 297 N C 0.862 176.380 175.510 0.013 0.000 1.208 297 N CA 1.891 54.949 53.050 0.014 0.000 0.951 297 N CB -0.183 38.313 38.487 0.014 0.000 1.227 297 N HN 1.371 nan 8.380 nan 0.000 0.488 298 G N 4.127 112.934 108.800 0.012 0.000 2.513 298 G HA2 -0.212 3.781 3.960 0.055 0.000 0.227 298 G HA3 -0.212 3.781 3.960 0.055 0.000 0.227 298 G C -2.555 172.352 174.900 0.011 0.000 1.176 298 G CA -0.481 44.626 45.100 0.011 0.000 0.967 298 G HN 0.591 nan 8.290 nan 0.000 0.587 299 P HA 0.500 nan 4.420 nan 0.000 0.275 299 P C -0.111 177.197 177.300 0.014 0.000 1.227 299 P CA -0.283 62.824 63.100 0.011 0.000 0.781 299 P CB 1.100 32.806 31.700 0.010 0.000 0.906 300 c N 5.322 123.931 118.600 0.014 0.000 2.632 300 c HA 0.196 4.799 4.570 0.055 0.000 0.415 300 c C -1.535 172.567 174.090 0.020 0.000 1.332 300 c CA -0.744 55.595 56.329 0.017 0.000 1.874 300 c CB -0.651 41.868 42.510 0.015 0.000 2.596 300 c HN 0.547 nan 8.230 nan 0.000 0.590 301 P HA -0.000 nan 4.420 nan 0.000 0.261 301 P C -0.491 176.829 177.300 0.034 0.000 1.183 301 P CA 0.206 63.325 63.100 0.031 0.000 0.761 301 P CB 0.325 32.046 31.700 0.036 0.000 0.785 302 K N 2.772 123.193 120.400 0.035 0.000 2.366 302 K HA 0.058 4.411 4.320 0.055 0.000 0.279 302 K C -0.475 176.157 176.600 0.053 0.000 1.098 302 K CA 0.396 56.705 56.287 0.036 0.000 1.087 302 K CB -0.339 32.181 32.500 0.033 0.000 0.901 302 K HN 0.385 nan 8.250 nan 0.000 0.463 303 T N 4.886 119.468 114.554 0.046 0.000 2.743 303 T HA 0.250 4.633 4.350 0.055 0.000 0.292 303 T C -0.138 174.593 174.700 0.051 0.000 0.972 303 T CA -0.780 61.355 62.100 0.058 0.000 0.967 303 T CB 0.021 68.916 68.868 0.045 0.000 0.926 303 T HN 0.689 nan 8.240 nan 0.000 0.459 304 c N 3.779 122.427 118.600 0.080 0.000 2.454 304 c HA 0.882 5.486 4.570 0.055 0.000 0.336 304 c C -2.490 171.652 174.090 0.088 0.000 1.189 304 c CA -2.740 53.617 56.329 0.046 0.000 1.877 304 c CB 1.284 43.799 42.510 0.009 0.000 2.348 304 c HN 0.502 nan 8.230 nan 0.000 0.508 305 P HA 0.365 nan 4.420 nan 0.000 0.277 305 P C 0.330 177.733 177.300 0.172 0.000 1.240 305 P CA 0.771 63.910 63.100 0.066 0.000 0.798 305 P CB 0.619 32.327 31.700 0.013 0.000 0.979 306 G N 0.680 109.589 108.800 0.181 0.000 2.621 306 G HA2 0.509 4.502 3.960 0.055 0.000 0.271 306 G HA3 0.509 4.502 3.960 0.055 0.000 0.271 306 G C -0.411 174.603 174.900 0.191 0.000 1.236 306 G CA -0.452 44.789 45.100 0.235 0.000 0.958 306 G HN 0.526 nan 8.290 nan 0.000 0.512 307 V N -3.051 116.968 119.914 0.176 0.000 2.925 307 V HA 0.640 4.793 4.120 0.055 0.000 0.311 307 V C 1.103 177.214 176.094 0.029 0.000 1.104 307 V CA 0.123 62.488 62.300 0.107 0.000 0.954 307 V CB 1.094 32.996 31.823 0.131 0.000 1.022 307 V HN 1.043 nan 8.190 nan 0.000 0.427 308 T N 0.558 115.139 114.554 0.045 0.000 2.821 308 T HA 0.060 4.443 4.350 0.055 0.000 0.267 308 T C 0.578 175.290 174.700 0.019 0.000 1.046 308 T CA 1.403 63.527 62.100 0.041 0.000 1.139 308 T CB -0.086 68.830 68.868 0.080 0.000 0.871 308 T HN 0.896 nan 8.240 nan 0.000 0.454 309 V N 1.374 121.305 119.914 0.029 0.000 2.733 309 V HA 0.525 4.678 4.120 0.055 0.000 0.306 309 V C -0.872 175.169 176.094 -0.088 0.000 1.084 309 V CA -1.281 61.000 62.300 -0.032 0.000 0.905 309 V CB 2.025 33.819 31.823 -0.048 0.000 1.010 309 V HN 0.417 nan 8.190 nan 0.000 0.424 310 L N 5.897 127.022 121.223 -0.164 0.000 2.367 310 L HA 0.656 5.029 4.340 0.055 0.000 0.275 310 L C -0.128 176.609 176.870 -0.221 0.000 1.129 310 L CA 0.874 55.576 54.840 -0.229 0.000 0.839 310 L CB 0.211 42.171 42.059 -0.165 0.000 1.133 310 L HN 0.962 nan 8.230 nan 0.000 0.453 311 H N 2.075 121.072 119.070 -0.121 0.000 2.928 311 H HA 0.655 5.244 4.556 0.055 0.000 0.285 311 H C 0.395 175.616 175.328 -0.179 0.000 1.438 311 H CA -0.465 55.475 56.048 -0.180 0.000 1.176 311 H CB 0.372 29.932 29.762 -0.336 0.000 1.864 311 H HN 0.390 nan 8.280 nan 0.000 0.567 312 A N 0.053 122.930 122.820 0.095 0.000 1.972 312 A HA 0.007 4.360 4.320 0.055 0.000 0.219 312 A C 2.218 179.885 177.584 0.138 0.000 1.169 312 A CA 1.795 53.897 52.037 0.108 0.000 0.635 312 A CB -1.568 17.531 19.000 0.166 0.000 0.810 312 A HN 0.878 nan 8.150 nan 0.000 0.446 313 G N 0.453 109.393 108.800 0.233 0.000 2.448 313 G HA2 -0.178 3.815 3.960 0.055 0.000 0.218 313 G HA3 -0.178 3.815 3.960 0.055 0.000 0.218 313 G C 1.080 176.046 174.900 0.111 0.000 1.135 313 G CA 1.256 46.523 45.100 0.278 0.000 0.784 313 G HN 0.763 nan 8.290 nan 0.000 0.543 314 N N -0.510 118.155 118.700 -0.057 0.000 2.181 314 N HA 0.134 4.907 4.740 0.055 0.000 0.207 314 N C 1.620 177.070 175.510 -0.101 0.000 1.182 314 N CA -0.198 52.757 53.050 -0.158 0.000 0.893 314 N CB -0.192 38.126 38.487 -0.282 0.000 1.032 314 N HN 0.285 nan 8.380 nan 0.000 0.513 315 I N 0.720 121.271 120.570 -0.032 0.000 2.286 315 I HA -0.233 3.970 4.170 0.055 0.000 0.248 315 I C 0.812 176.917 176.117 -0.020 0.000 1.115 315 I CA 1.578 62.903 61.300 0.042 0.000 1.392 315 I CB 0.027 37.994 38.000 -0.055 0.000 1.065 315 I HN -0.085 nan 8.210 nan 0.000 0.418 316 D N 0.235 120.595 120.400 -0.067 0.000 2.218 316 D HA -0.154 4.519 4.640 0.055 0.000 0.204 316 D C 2.396 178.618 176.300 -0.129 0.000 0.976 316 D CA 1.467 55.417 54.000 -0.085 0.000 0.853 316 D CB -0.117 40.647 40.800 -0.059 0.000 0.939 316 D HN 0.470 nan 8.370 nan 0.000 0.481 317 S N -0.800 114.765 115.700 -0.226 0.000 2.547 317 S HA -0.100 4.403 4.470 0.055 0.000 0.235 317 S C 1.425 175.756 174.600 -0.449 0.000 0.980 317 S CA 0.316 58.303 58.200 -0.354 0.000 0.941 317 S CB -0.684 62.236 63.200 -0.467 0.000 0.763 317 S HN 0.214 nan 8.310 nan 0.000 0.532 318 F N 1.799 121.678 119.950 -0.119 0.000 2.693 318 F HA 0.381 4.941 4.527 0.055 0.000 0.303 318 F C 1.693 177.406 175.800 -0.145 0.000 1.097 318 F CA -0.277 57.651 58.000 -0.120 0.000 1.330 318 F CB -0.315 38.571 39.000 -0.190 0.000 1.067 318 F HN 0.216 nan 8.300 nan 0.000 0.565 319 R N 0.878 121.365 120.500 -0.022 0.000 2.484 319 R HA 0.083 4.457 4.340 0.055 0.000 0.293 319 R C 0.852 177.146 176.300 -0.009 0.000 1.023 319 R CA 0.388 56.465 56.100 -0.039 0.000 1.037 319 R CB -1.034 29.234 30.300 -0.053 0.000 0.951 319 R HN 0.432 nan 8.270 nan 0.000 0.418 320 N N -0.683 118.015 118.700 -0.003 0.000 2.778 320 N HA -0.163 4.610 4.740 0.055 0.000 0.249 320 N C -0.629 174.905 175.510 0.041 0.000 1.069 320 N CA 1.056 54.114 53.050 0.013 0.000 0.831 320 N CB -2.107 36.382 38.487 0.004 0.000 1.142 320 N HN 0.794 nan 8.380 nan 0.000 0.573 321 c N -0.142 118.502 118.600 0.075 0.000 2.632 321 c HA 0.254 4.857 4.570 0.055 0.000 0.415 321 c C 2.153 176.311 174.090 0.114 0.000 1.332 321 c CA 0.271 56.670 56.329 0.116 0.000 1.874 321 c CB 0.610 43.249 42.510 0.214 0.000 2.596 321 c HN 0.462 nan 8.230 nan 0.000 0.590 322 T N 1.790 116.401 114.554 0.096 0.000 3.015 322 T HA 0.169 4.552 4.350 0.055 0.000 0.250 322 T C 0.196 174.958 174.700 0.103 0.000 1.057 322 T CA 0.650 62.802 62.100 0.088 0.000 1.066 322 T CB 0.185 69.090 68.868 0.062 0.000 0.959 322 T HN 0.489 nan 8.240 nan 0.000 0.488 323 V N 1.924 121.905 119.914 0.112 0.000 2.686 323 V HA 0.518 4.671 4.120 0.055 0.000 0.306 323 V C -0.886 175.293 176.094 0.142 0.000 1.065 323 V CA -1.004 61.366 62.300 0.117 0.000 0.894 323 V CB 2.100 33.978 31.823 0.092 0.000 1.004 323 V HN 0.251 nan 8.190 nan 0.000 0.424 324 I N 3.731 124.388 120.570 0.146 0.000 2.328 324 I HA 0.310 4.513 4.170 0.055 0.000 0.287 324 I C -0.320 175.862 176.117 0.109 0.000 1.012 324 I CA -0.218 61.181 61.300 0.166 0.000 1.195 324 I CB 1.244 39.331 38.000 0.145 0.000 1.350 324 I HN 0.539 nan 8.210 nan 0.000 0.464 325 D N 6.578 127.039 120.400 0.103 0.000 2.468 325 D HA 0.499 5.172 4.640 0.055 0.000 0.218 325 D C 0.204 176.533 176.300 0.049 0.000 1.155 325 D CA 0.511 54.547 54.000 0.060 0.000 0.924 325 D CB 0.573 41.401 40.800 0.045 0.000 1.029 325 D HN 0.820 nan 8.370 nan 0.000 0.515 326 G N 3.039 111.847 108.800 0.012 0.000 2.356 326 G HA2 -0.009 3.984 3.960 0.055 0.000 0.266 326 G HA3 -0.009 3.984 3.960 0.055 0.000 0.266 326 G C -1.308 173.504 174.900 -0.146 0.000 1.312 326 G CA -0.964 44.114 45.100 -0.038 0.000 0.922 326 G HN 0.478 nan 8.290 nan 0.000 0.480 327 N N -0.993 117.557 118.700 -0.250 0.000 2.402 327 N HA 0.731 5.504 4.740 0.055 0.000 0.294 327 N C -1.008 174.312 175.510 -0.318 0.000 1.203 327 N CA -0.804 51.961 53.050 -0.475 0.000 0.838 327 N CB 2.583 40.438 38.487 -1.053 0.000 1.306 327 N HN 0.464 nan 8.380 nan 0.000 0.510 328 I N 1.258 121.624 120.570 -0.340 0.000 2.410 328 I HA 0.364 4.567 4.170 0.055 0.000 0.286 328 I C -0.575 175.426 176.117 -0.193 0.000 1.009 328 I CA -0.799 60.330 61.300 -0.285 0.000 1.111 328 I CB 1.054 38.807 38.000 -0.412 0.000 1.262 328 I HN 0.267 nan 8.210 nan 0.000 0.443 329 R N 7.394 127.812 120.500 -0.137 0.000 2.265 329 R HA 0.588 4.961 4.340 0.055 0.000 0.328 329 R C -0.883 175.333 176.300 -0.139 0.000 0.969 329 R CA -0.627 55.426 56.100 -0.080 0.000 0.832 329 R CB 1.573 31.851 30.300 -0.037 0.000 1.139 329 R HN 0.588 nan 8.270 nan 0.000 0.457 330 I N 5.396 125.889 120.570 -0.128 0.000 2.359 330 I HA 0.311 4.514 4.170 0.055 0.000 0.284 330 I C 0.055 176.075 176.117 -0.161 0.000 1.018 330 I CA -0.329 60.843 61.300 -0.213 0.000 1.173 330 I CB 0.835 38.721 38.000 -0.191 0.000 1.326 330 I HN 0.263 nan 8.210 nan 0.000 0.462 331 L N 4.053 125.132 121.223 -0.241 0.000 2.298 331 L HA 0.526 4.900 4.340 0.055 0.000 0.268 331 L C 0.812 177.608 176.870 -0.124 0.000 1.010 331 L CA -0.920 53.833 54.840 -0.144 0.000 0.812 331 L CB 0.790 42.741 42.059 -0.180 0.000 1.331 331 L HN 0.351 nan 8.230 nan 0.000 0.450 332 D N -0.299 120.107 120.400 0.009 0.000 2.158 332 D HA -0.181 4.492 4.640 0.055 0.000 0.197 332 D C 1.864 178.187 176.300 0.038 0.000 0.995 332 D CA 1.500 55.568 54.000 0.113 0.000 0.846 332 D CB 0.035 40.895 40.800 0.100 0.000 0.941 332 D HN 0.459 nan 8.370 nan 0.000 0.456 333 Q N -0.233 119.508 119.800 -0.098 0.000 2.170 333 Q HA -0.063 4.310 4.340 0.055 0.000 0.203 333 Q C 2.140 178.062 176.000 -0.130 0.000 0.976 333 Q CA 1.190 56.907 55.803 -0.144 0.000 0.858 333 Q CB -0.614 27.844 28.738 -0.467 0.000 0.907 333 Q HN 0.263 nan 8.270 nan 0.000 0.433 334 T N -0.108 114.259 114.554 -0.313 0.000 2.720 334 T HA -0.128 4.255 4.350 0.055 0.000 0.268 334 T C 1.203 175.652 174.700 -0.419 0.000 1.037 334 T CA 1.434 63.264 62.100 -0.450 0.000 1.144 334 T CB -0.303 68.061 68.868 -0.839 0.000 0.864 334 T HN 0.279 nan 8.240 nan 0.000 0.444 335 F N 0.928 120.843 119.950 -0.058 0.000 2.374 335 F HA 0.147 4.707 4.527 0.056 0.000 0.291 335 F C 2.779 178.600 175.800 0.036 0.000 1.084 335 F CA 0.079 58.041 58.000 -0.063 0.000 1.413 335 F CB -0.252 38.689 39.000 -0.098 0.000 1.099 335 F HN 0.001 nan 8.300 nan 0.000 0.534 336 S N -0.309 115.529 115.700 0.230 0.000 2.406 336 S HA 0.222 4.725 4.470 0.055 0.000 0.228 336 S C 1.114 175.822 174.600 0.180 0.000 1.020 336 S CA 0.717 59.033 58.200 0.193 0.000 0.965 336 S CB -0.734 62.563 63.200 0.161 0.000 0.798 336 S HN 0.551 nan 8.310 nan 0.000 0.488 337 G N 1.789 110.715 108.800 0.211 0.000 2.728 337 G HA2 -0.006 3.987 3.960 0.055 0.000 0.686 337 G HA3 -0.006 3.987 3.960 0.055 0.000 0.686 337 G C -0.707 174.412 174.900 0.366 0.000 1.337 337 G CA -0.351 44.924 45.100 0.291 0.000 0.861 337 G HN 0.739 nan 8.290 nan 0.000 0.597 338 F N -0.791 119.218 119.950 0.098 0.000 2.662 338 F HA 0.849 5.409 4.527 0.055 0.000 0.312 338 F C -0.564 175.244 175.800 0.014 0.000 1.113 338 F CA -2.083 55.950 58.000 0.053 0.000 0.951 338 F CB 1.781 40.810 39.000 0.048 0.000 1.344 338 F HN 0.606 nan 8.300 nan 0.000 0.462 339 Q N 2.659 122.395 119.800 -0.107 0.000 2.361 339 Q HA 0.227 4.601 4.340 0.055 0.000 0.250 339 Q C -0.660 175.124 176.000 -0.361 0.000 1.023 339 Q CA 0.123 55.764 55.803 -0.269 0.000 0.915 339 Q CB 0.143 28.810 28.738 -0.118 0.000 1.238 339 Q HN 0.646 nan 8.270 nan 0.000 0.451 340 D N 1.644 121.672 120.400 -0.620 0.000 2.371 340 D HA 0.335 5.008 4.640 0.055 0.000 0.242 340 D C -1.146 174.916 176.300 -0.397 0.000 1.218 340 D CA -0.039 53.656 54.000 -0.508 0.000 0.945 340 D CB 1.159 41.627 40.800 -0.553 0.000 1.137 340 D HN 0.363 nan 8.370 nan 0.000 0.464 341 V N 1.395 121.085 119.914 -0.374 0.000 3.087 341 V HA 0.401 4.554 4.120 0.055 0.000 0.306 341 V C -1.608 174.229 176.094 -0.428 0.000 1.187 341 V CA -0.602 61.476 62.300 -0.370 0.000 0.999 341 V CB 1.700 33.437 31.823 -0.144 0.000 1.049 341 V HN 0.514 nan 8.190 nan 0.000 0.431 342 Y N 3.136 123.412 120.300 -0.041 0.000 2.496 342 Y HA 0.629 5.213 4.550 0.055 0.000 0.331 342 Y C 1.410 177.252 175.900 -0.098 0.000 1.140 342 Y CA -0.204 57.868 58.100 -0.046 0.000 1.166 342 Y CB 1.803 40.244 38.460 -0.032 0.000 1.249 342 Y HN 0.738 nan 8.280 nan 0.000 0.479 343 A N 0.930 123.792 122.820 0.070 0.000 2.076 343 A HA -0.242 4.111 4.320 0.055 0.000 0.220 343 A C 1.591 179.121 177.584 -0.090 0.000 1.160 343 A CA 1.938 53.927 52.037 -0.080 0.000 0.653 343 A CB -0.733 18.243 19.000 -0.040 0.000 0.801 343 A HN 0.897 nan 8.150 nan 0.000 0.455 344 N N -1.963 116.762 118.700 0.042 0.000 2.430 344 N HA -0.143 4.630 4.740 0.055 0.000 0.186 344 N C 0.066 175.706 175.510 0.217 0.000 1.032 344 N CA 1.339 54.450 53.050 0.103 0.000 0.893 344 N CB -0.549 37.999 38.487 0.102 0.000 0.957 344 N HN 0.665 nan 8.380 nan 0.000 0.442 345 Y N -2.276 118.065 120.300 0.068 0.000 4.936 345 Y HA -0.317 4.266 4.550 0.055 0.000 0.266 345 Y C 0.092 176.017 175.900 0.043 0.000 0.909 345 Y CA 0.837 58.963 58.100 0.044 0.000 1.828 345 Y CB -2.308 36.170 38.460 0.029 0.000 1.283 345 Y HN 0.081 nan 8.280 nan 0.000 0.511 346 T N -0.873 113.799 114.554 0.197 0.000 2.884 346 T HA 0.392 4.775 4.350 0.055 0.000 0.298 346 T C 0.348 175.105 174.700 0.094 0.000 0.998 346 T CA -0.721 61.475 62.100 0.161 0.000 1.124 346 T CB 1.554 70.537 68.868 0.193 0.000 0.931 346 T HN 0.297 nan 8.240 nan 0.000 0.531 347 M N 2.867 122.487 119.600 0.034 0.000 2.260 347 M HA 0.309 4.822 4.480 0.055 0.000 0.348 347 M C 0.822 177.039 176.300 -0.137 0.000 1.342 347 M CA 0.275 55.536 55.300 -0.065 0.000 1.040 347 M CB -0.135 32.436 32.600 -0.047 0.000 1.810 347 M HN 1.025 nan 8.290 nan 0.000 0.453 348 G N 4.816 113.398 108.800 -0.362 0.000 2.671 348 G HA2 0.668 4.661 3.960 0.055 0.000 0.275 348 G HA3 0.668 4.661 3.960 0.055 0.000 0.275 348 G C -2.873 171.790 174.900 -0.395 0.000 1.368 348 G CA -1.011 43.765 45.100 -0.540 0.000 1.044 348 G HN 0.511 nan 8.290 nan 0.000 0.543 349 P HA 0.397 nan 4.420 nan 0.000 0.275 349 P C -0.386 176.436 177.300 -0.797 0.000 1.228 349 P CA -0.184 62.584 63.100 -0.554 0.000 0.786 349 P CB 0.621 31.958 31.700 -0.604 0.000 0.927 350 R N 2.587 122.744 120.500 -0.572 0.000 2.221 350 R HA 0.317 4.690 4.340 0.055 0.000 0.327 350 R C -0.468 175.534 176.300 -0.496 0.000 1.033 350 R CA -0.421 55.386 56.100 -0.489 0.000 0.887 350 R CB -0.735 29.419 30.300 -0.243 0.000 1.057 350 R HN 0.521 nan 8.270 nan 0.000 0.455 351 Y N 2.253 122.406 120.300 -0.244 0.000 2.365 351 Y HA 0.258 4.841 4.550 0.055 0.000 0.340 351 Y C 1.221 177.101 175.900 -0.033 0.000 1.016 351 Y CA -0.745 57.273 58.100 -0.137 0.000 1.196 351 Y CB 1.214 39.585 38.460 -0.148 0.000 1.167 351 Y HN 0.745 nan 8.280 nan 0.000 0.509 352 I N 6.791 127.436 120.570 0.124 0.000 2.821 352 I HA 0.025 4.228 4.170 0.055 0.000 0.294 352 I C -2.151 174.038 176.117 0.120 0.000 1.210 352 I CA -1.380 59.975 61.300 0.093 0.000 1.430 352 I CB 0.491 38.531 38.000 0.066 0.000 1.356 352 I HN 0.404 nan 8.210 nan 0.000 0.563 353 P HA 0.032 nan 4.420 nan 0.000 0.264 353 P C -1.262 176.096 177.300 0.097 0.000 1.179 353 P CA 0.118 63.290 63.100 0.120 0.000 0.763 353 P CB 0.380 32.150 31.700 0.117 0.000 0.806 354 L N 0.573 121.851 121.223 0.092 0.000 2.370 354 L HA 0.747 5.120 4.340 0.055 0.000 0.266 354 L C -0.539 176.371 176.870 0.066 0.000 1.002 354 L CA -0.981 53.895 54.840 0.060 0.000 0.818 354 L CB 1.738 43.814 42.059 0.029 0.000 1.325 354 L HN 0.167 nan 8.230 nan 0.000 0.418 355 D N 0.862 121.263 120.400 0.002 0.000 2.294 355 D HA 0.422 5.095 4.640 0.055 0.000 0.250 355 D C -2.212 174.050 176.300 -0.065 0.000 1.058 355 D CA -2.208 51.722 54.000 -0.117 0.000 0.950 355 D CB 1.031 41.782 40.800 -0.081 0.000 1.158 355 D HN 0.376 nan 8.370 nan 0.000 0.453 356 P HA -0.181 nan 4.420 nan 0.000 0.218 356 P C 1.184 178.469 177.300 -0.025 0.000 1.146 356 P CA 1.256 64.322 63.100 -0.057 0.000 0.813 356 P CB 0.196 31.896 31.700 -0.000 0.000 0.778 357 E N -0.217 120.013 120.200 0.050 0.000 2.209 357 E HA -0.226 4.157 4.350 0.055 0.000 0.196 357 E C 1.735 178.351 176.600 0.026 0.000 0.993 357 E CA 0.744 57.206 56.400 0.104 0.000 0.819 357 E CB -0.045 29.704 29.700 0.082 0.000 0.745 357 E HN 0.060 nan 8.360 nan 0.000 0.477 358 R N 0.085 120.562 120.500 -0.039 0.000 2.237 358 R HA -0.066 4.308 4.340 0.055 0.000 0.219 358 R C 2.091 178.289 176.300 -0.171 0.000 1.080 358 R CA 0.429 56.480 56.100 -0.081 0.000 0.995 358 R CB -0.343 29.916 30.300 -0.069 0.000 0.875 358 R HN 0.343 nan 8.270 nan 0.000 0.462 359 L N 0.903 121.966 121.223 -0.267 0.000 2.622 359 L HA -0.015 4.358 4.340 0.055 0.000 0.233 359 L C 1.628 178.355 176.870 -0.238 0.000 1.156 359 L CA 0.368 54.971 54.840 -0.396 0.000 0.866 359 L CB -0.201 41.375 42.059 -0.805 0.000 0.980 359 L HN -0.032 nan 8.230 nan 0.000 0.448 360 E N 0.083 120.265 120.200 -0.029 0.000 2.515 360 E HA -0.093 4.290 4.350 0.055 0.000 0.201 360 E C 2.084 178.640 176.600 -0.074 0.000 1.071 360 E CA 0.458 56.919 56.400 0.102 0.000 0.880 360 E CB 0.160 29.930 29.700 0.116 0.000 0.828 360 E HN 0.350 nan 8.360 nan 0.000 0.540 361 V N -0.027 119.729 119.914 -0.262 0.000 2.515 361 V HA -0.193 3.960 4.120 0.055 0.000 0.250 361 V C 1.568 177.434 176.094 -0.380 0.000 1.058 361 V CA 1.273 63.353 62.300 -0.367 0.000 1.064 361 V CB -0.574 30.919 31.823 -0.550 0.000 0.675 361 V HN 0.238 nan 8.190 nan 0.000 0.461 362 F N -0.182 119.639 119.950 -0.216 0.000 2.795 362 F HA 0.037 4.597 4.527 0.055 0.000 0.303 362 F C 2.373 178.035 175.800 -0.230 0.000 1.186 362 F CA 0.605 58.413 58.000 -0.320 0.000 1.415 362 F CB -0.323 38.173 39.000 -0.840 0.000 1.106 362 F HN 0.055 nan 8.300 nan 0.000 0.558 363 S N 0.222 115.913 115.700 -0.015 0.000 2.402 363 S HA -0.167 4.337 4.470 0.055 0.000 0.229 363 S C 2.274 176.887 174.600 0.022 0.000 1.021 363 S CA 1.946 60.148 58.200 0.003 0.000 0.974 363 S CB -0.373 62.826 63.200 -0.002 0.000 0.800 363 S HN 0.499 nan 8.310 nan 0.000 0.484 364 T N -0.445 114.126 114.554 0.029 0.000 3.088 364 T HA 0.237 4.620 4.350 0.055 0.000 0.259 364 T C 0.574 175.319 174.700 0.074 0.000 1.122 364 T CA -0.024 62.101 62.100 0.042 0.000 1.095 364 T CB -0.325 68.562 68.868 0.033 0.000 0.930 364 T HN 0.094 nan 8.240 nan 0.000 0.508 365 V N 2.305 122.287 119.914 0.113 0.000 2.521 365 V HA 0.196 4.349 4.120 0.055 0.000 0.286 365 V C 1.137 177.310 176.094 0.132 0.000 1.034 365 V CA 0.101 62.496 62.300 0.158 0.000 1.045 365 V CB 1.003 32.982 31.823 0.260 0.000 0.974 365 V HN 0.382 nan 8.190 nan 0.000 0.480 366 K N 2.507 122.970 120.400 0.105 0.000 2.350 366 K HA 0.280 4.634 4.320 0.055 0.000 0.196 366 K C 0.181 176.819 176.600 0.063 0.000 1.084 366 K CA 0.291 56.622 56.287 0.073 0.000 0.967 366 K CB 0.731 33.266 32.500 0.058 0.000 0.950 366 K HN 0.708 nan 8.250 nan 0.000 0.512 367 E N 0.683 120.936 120.200 0.087 0.000 2.292 367 E HA 0.396 4.779 4.350 0.055 0.000 0.272 367 E C -1.280 175.379 176.600 0.098 0.000 0.881 367 E CA -0.439 56.014 56.400 0.088 0.000 0.754 367 E CB 2.766 32.567 29.700 0.167 0.000 1.201 367 E HN -0.021 nan 8.360 nan 0.000 0.425 368 I N 2.032 122.641 120.570 0.065 0.000 2.410 368 I HA 0.122 4.325 4.170 0.055 0.000 0.286 368 I C 1.353 177.543 176.117 0.122 0.000 1.009 368 I CA -0.298 61.028 61.300 0.044 0.000 1.111 368 I CB 1.761 39.718 38.000 -0.071 0.000 1.262 368 I HN 0.689 nan 8.210 nan 0.000 0.443 369 T N 1.279 115.910 114.554 0.128 0.000 2.985 369 T HA 0.079 4.462 4.350 0.055 0.000 0.266 369 T C 1.065 175.821 174.700 0.094 0.000 1.076 369 T CA 0.686 62.874 62.100 0.146 0.000 1.135 369 T CB 0.047 68.934 68.868 0.033 0.000 0.890 369 T HN 0.641 nan 8.240 nan 0.000 0.480 370 G N 0.789 109.596 108.800 0.012 0.000 3.022 370 G HA2 0.536 4.529 3.960 0.055 0.000 0.157 370 G HA3 0.536 4.529 3.960 0.055 0.000 0.157 370 G C -0.628 174.273 174.900 0.003 0.000 1.468 370 G CA -0.718 44.364 45.100 -0.030 0.000 1.058 370 G HN 0.622 nan 8.290 nan 0.000 0.581 371 Y N -1.507 118.783 120.300 -0.016 0.000 2.457 371 Y HA 0.749 5.332 4.550 0.055 0.000 0.333 371 Y C -0.660 175.179 175.900 -0.103 0.000 1.119 371 Y CA -1.947 56.125 58.100 -0.047 0.000 1.143 371 Y CB 1.547 39.987 38.460 -0.033 0.000 1.230 371 Y HN 0.365 nan 8.280 nan 0.000 0.469 372 L N 3.845 125.102 121.223 0.056 0.000 2.287 372 L HA 0.472 4.845 4.340 0.055 0.000 0.287 372 L C -1.109 175.777 176.870 0.027 0.000 1.022 372 L CA -0.361 54.422 54.840 -0.095 0.000 0.814 372 L CB 0.768 42.656 42.059 -0.284 0.000 1.217 372 L HN 0.919 nan 8.230 nan 0.000 0.420 373 N N 5.681 124.407 118.700 0.043 0.000 2.354 373 N HA 0.504 5.277 4.740 0.055 0.000 0.287 373 N C -1.623 173.899 175.510 0.019 0.000 1.016 373 N CA -0.504 52.584 53.050 0.063 0.000 0.871 373 N CB 1.407 39.990 38.487 0.161 0.000 1.299 373 N HN 0.643 nan 8.380 nan 0.000 0.482 374 I N 2.973 123.571 120.570 0.047 0.000 2.476 374 I HA 0.196 4.399 4.170 0.055 0.000 0.281 374 I C 0.208 176.406 176.117 0.135 0.000 1.040 374 I CA -0.258 61.116 61.300 0.124 0.000 1.094 374 I CB 1.759 39.884 38.000 0.208 0.000 1.219 374 I HN 0.591 nan 8.210 nan 0.000 0.450 375 E N 4.037 124.313 120.200 0.126 0.000 2.714 375 E HA 0.271 4.654 4.350 0.055 0.000 0.219 375 E C 0.608 177.315 176.600 0.178 0.000 0.979 375 E CA -0.385 56.087 56.400 0.120 0.000 1.092 375 E CB 1.111 30.836 29.700 0.042 0.000 1.049 375 E HN 0.620 nan 8.360 nan 0.000 0.487 376 G N 1.776 110.749 108.800 0.289 0.000 2.415 376 G HA2 0.388 4.381 3.960 0.055 0.000 0.269 376 G HA3 0.388 4.381 3.960 0.055 0.000 0.269 376 G C -0.047 175.196 174.900 0.571 0.000 1.209 376 G CA -0.175 45.165 45.100 0.401 0.000 0.835 376 G HN 0.078 nan 8.290 nan 0.000 0.534 377 T N -0.997 113.833 114.554 0.460 0.000 2.824 377 T HA 0.640 5.023 4.350 0.055 0.000 0.282 377 T C -0.881 173.991 174.700 0.287 0.000 0.993 377 T CA -0.802 61.514 62.100 0.359 0.000 0.967 377 T CB 1.939 70.940 68.868 0.222 0.000 0.960 377 T HN 0.805 nan 8.240 nan 0.000 0.441 378 H N 1.821 120.927 119.070 0.061 0.000 3.085 378 H HA 0.393 4.983 4.556 0.055 0.000 0.356 378 H C -2.517 172.807 175.328 -0.007 0.000 1.178 378 H CA -1.335 54.653 56.048 -0.100 0.000 1.214 378 H CB 2.182 31.614 29.762 -0.550 0.000 1.881 378 H HN 0.351 nan 8.280 nan 0.000 0.538 379 P HA -0.140 nan 4.420 nan 0.000 0.216 379 P C 0.657 177.952 177.300 -0.007 0.000 1.150 379 P CA 1.438 64.445 63.100 -0.155 0.000 0.837 379 P CB 0.316 31.870 31.700 -0.243 0.000 0.786 380 Q N -2.358 117.538 119.800 0.160 0.000 2.408 380 Q HA 0.081 4.454 4.340 0.055 0.000 0.205 380 Q C 0.499 176.643 176.000 0.240 0.000 0.919 380 Q CA -0.137 55.788 55.803 0.204 0.000 0.932 380 Q CB -0.159 28.727 28.738 0.247 0.000 1.058 380 Q HN 0.269 nan 8.270 nan 0.000 0.517 381 F N 1.456 121.442 119.950 0.060 0.000 2.567 381 F HA 0.171 4.731 4.527 0.055 0.000 0.352 381 F C 0.801 176.685 175.800 0.139 0.000 1.229 381 F CA -0.317 57.707 58.000 0.040 0.000 1.228 381 F CB 0.051 38.912 39.000 -0.232 0.000 1.568 381 F HN -0.114 nan 8.300 nan 0.000 0.634 382 R N 1.760 122.234 120.500 -0.044 0.000 2.084 382 R HA 0.105 4.478 4.340 0.055 0.000 0.209 382 R C 0.319 176.572 176.300 -0.079 0.000 1.173 382 R CA 0.490 56.554 56.100 -0.061 0.000 1.053 382 R CB -0.081 30.157 30.300 -0.103 0.000 0.948 382 R HN 0.519 nan 8.270 nan 0.000 0.460 383 N N -0.135 118.525 118.700 -0.066 0.000 2.491 383 N HA 0.185 4.959 4.740 0.055 0.000 0.279 383 N C -0.451 175.035 175.510 -0.040 0.000 1.236 383 N CA -0.525 52.494 53.050 -0.051 0.000 0.982 383 N CB 0.642 39.092 38.487 -0.062 0.000 1.194 383 N HN -0.063 nan 8.380 nan 0.000 0.582 384 L N 0.140 121.377 121.223 0.023 0.000 3.255 384 L HA 0.330 4.703 4.340 0.055 0.000 0.293 384 L C 0.781 177.719 176.870 0.113 0.000 1.302 384 L CA -0.003 54.965 54.840 0.213 0.000 0.977 384 L CB -0.517 41.686 42.059 0.240 0.000 1.390 384 L HN 0.814 nan 8.230 nan 0.000 0.588 385 S N -2.127 113.468 115.700 -0.176 0.000 2.555 385 S HA -0.118 4.385 4.470 0.055 0.000 0.230 385 S C 1.584 176.065 174.600 -0.199 0.000 0.978 385 S CA 0.452 58.528 58.200 -0.208 0.000 0.934 385 S CB -0.608 62.429 63.200 -0.273 0.000 0.766 385 S HN 0.531 nan 8.310 nan 0.000 0.533 386 Y N 0.558 120.875 120.300 0.028 0.000 2.333 386 Y HA 0.106 4.689 4.550 0.055 0.000 0.290 386 Y C 1.029 176.772 175.900 -0.262 0.000 1.144 386 Y CA 0.511 58.544 58.100 -0.111 0.000 1.228 386 Y CB -0.630 37.749 38.460 -0.135 0.000 0.985 386 Y HN 0.323 nan 8.280 nan 0.000 0.542 387 F N 0.806 120.845 119.950 0.149 0.000 2.916 387 F HA 0.247 4.807 4.527 0.055 0.000 0.294 387 F C 1.627 177.386 175.800 -0.068 0.000 1.189 387 F CA -0.648 57.371 58.000 0.032 0.000 1.369 387 F CB -0.137 38.847 39.000 -0.027 0.000 0.961 387 F HN 0.018 nan 8.300 nan 0.000 0.508 388 R N -0.759 119.762 120.500 0.034 0.000 2.280 388 R HA -0.018 4.355 4.340 0.055 0.000 0.207 388 R C 0.475 176.746 176.300 -0.048 0.000 1.043 388 R CA 1.145 57.213 56.100 -0.054 0.000 1.006 388 R CB -0.251 30.006 30.300 -0.073 0.000 0.885 388 R HN 0.174 nan 8.270 nan 0.000 0.467 389 N N 0.795 119.496 118.700 0.001 0.000 2.205 389 N HA 0.044 4.817 4.740 0.055 0.000 0.201 389 N C -0.240 175.283 175.510 0.022 0.000 1.128 389 N CA -0.253 52.798 53.050 0.003 0.000 0.867 389 N CB 0.472 38.968 38.487 0.015 0.000 0.996 389 N HN 0.132 nan 8.380 nan 0.000 0.503 390 L N 1.934 123.184 121.223 0.046 0.000 2.477 390 L HA 0.047 4.420 4.340 0.055 0.000 0.272 390 L C 1.080 177.925 176.870 -0.042 0.000 1.157 390 L CA 0.695 55.556 54.840 0.035 0.000 0.889 390 L CB 0.513 42.612 42.059 0.066 0.000 1.158 390 L HN 0.050 nan 8.230 nan 0.000 0.473 391 E N 1.926 122.109 120.200 -0.029 0.000 2.152 391 E HA 0.109 4.492 4.350 0.055 0.000 0.195 391 E C -0.117 176.447 176.600 -0.060 0.000 0.934 391 E CA 0.861 57.236 56.400 -0.040 0.000 0.869 391 E CB 0.364 30.054 29.700 -0.016 0.000 0.842 391 E HN 0.770 nan 8.360 nan 0.000 0.472 392 T N -0.937 113.562 114.554 -0.092 0.000 2.893 392 T HA 0.623 5.006 4.350 0.055 0.000 0.293 392 T C -0.593 173.975 174.700 -0.220 0.000 1.027 392 T CA -0.780 61.211 62.100 -0.182 0.000 0.988 392 T CB 1.455 70.134 68.868 -0.315 0.000 1.043 392 T HN -0.041 nan 8.240 nan 0.000 0.461 393 I N 3.256 123.710 120.570 -0.193 0.000 2.359 393 I HA 0.295 4.498 4.170 0.055 0.000 0.284 393 I C -0.195 175.835 176.117 -0.144 0.000 1.018 393 I CA -0.914 60.306 61.300 -0.133 0.000 1.173 393 I CB 0.636 38.599 38.000 -0.062 0.000 1.326 393 I HN 0.719 nan 8.210 nan 0.000 0.462 394 H N 3.942 123.022 119.070 0.017 0.000 2.764 394 H HA 0.225 4.815 4.556 0.056 0.000 0.341 394 H C 1.132 176.483 175.328 0.038 0.000 1.072 394 H CA -0.015 56.048 56.048 0.025 0.000 1.444 394 H CB 0.931 30.704 29.762 0.018 0.000 1.458 394 H HN 0.745 nan 8.280 nan 0.000 0.572 395 G N 2.667 111.560 108.800 0.154 0.000 3.562 395 G HA2 -0.013 3.980 3.960 0.055 0.000 0.279 395 G HA3 -0.013 3.980 3.960 0.055 0.000 0.279 395 G C 1.193 176.170 174.900 0.128 0.000 1.314 395 G CA -0.347 44.830 45.100 0.128 0.000 1.189 395 G HN 0.612 nan 8.290 nan 0.000 0.562 396 R N -0.575 120.007 120.500 0.137 0.000 2.120 396 R HA 0.001 4.374 4.340 0.055 0.000 0.234 396 R C 0.749 177.126 176.300 0.129 0.000 1.123 396 R CA 1.001 57.175 56.100 0.122 0.000 0.975 396 R CB 0.104 30.453 30.300 0.081 0.000 0.866 396 R HN 0.425 nan 8.270 nan 0.000 0.446 397 Q N -0.060 119.820 119.800 0.132 0.000 2.377 397 Q HA 0.532 4.905 4.340 0.055 0.000 0.271 397 Q C -1.137 175.025 176.000 0.269 0.000 1.077 397 Q CA -0.588 55.311 55.803 0.159 0.000 0.820 397 Q CB 2.672 31.493 28.738 0.139 0.000 1.347 397 Q HN 0.036 nan 8.270 nan 0.000 0.444 398 L N 0.858 122.227 121.223 0.243 0.000 2.350 398 L HA 0.550 4.923 4.340 0.055 0.000 0.260 398 L C -0.282 176.540 176.870 -0.080 0.000 1.015 398 L CA -1.080 53.853 54.840 0.156 0.000 0.821 398 L CB 1.839 43.973 42.059 0.125 0.000 1.370 398 L HN 0.474 nan 8.230 nan 0.000 0.416 399 M N 0.618 119.917 119.600 -0.502 0.000 2.232 399 M HA 0.066 4.579 4.480 0.055 0.000 0.321 399 M C 1.070 177.217 176.300 -0.254 0.000 1.101 399 M CA 0.234 55.177 55.300 -0.594 0.000 1.181 399 M CB 0.548 32.747 32.600 -0.669 0.000 1.432 399 M HN 0.652 nan 8.290 nan 0.000 0.457 400 E N 0.724 120.798 120.200 -0.211 0.000 2.204 400 E HA -0.077 4.306 4.350 0.055 0.000 0.195 400 E C 0.200 176.639 176.600 -0.269 0.000 0.990 400 E CA 0.900 57.204 56.400 -0.159 0.000 0.821 400 E CB 0.153 29.795 29.700 -0.096 0.000 0.750 400 E HN 0.662 nan 8.360 nan 0.000 0.477 401 S N -0.397 115.118 115.700 -0.308 0.000 2.451 401 S HA 0.445 4.948 4.470 0.055 0.000 0.301 401 S C 0.393 174.707 174.600 -0.476 0.000 1.116 401 S CA -0.628 57.336 58.200 -0.394 0.000 1.093 401 S CB 1.889 64.907 63.200 -0.304 0.000 1.017 401 S HN 0.170 nan 8.310 nan 0.000 0.482 402 M N 0.580 119.791 119.600 -0.649 0.000 2.872 402 M HA -0.219 4.295 4.480 0.055 0.000 0.183 402 M C -0.427 175.701 176.300 -0.287 0.000 0.631 402 M CA 0.656 55.585 55.300 -0.617 0.000 0.672 402 M CB -1.902 30.233 32.600 -0.775 0.000 2.432 402 M HN 0.823 nan 8.290 nan 0.000 0.376 403 F N -1.765 118.109 119.950 -0.126 0.000 3.027 403 F HA -0.228 4.332 4.527 0.056 0.000 0.276 403 F C 0.859 176.624 175.800 -0.060 0.000 0.967 403 F CA 0.032 57.983 58.000 -0.083 0.000 0.929 403 F CB -1.861 37.119 39.000 -0.033 0.000 0.873 403 F HN 0.505 nan 8.300 nan 0.000 0.787 404 A N 0.405 123.215 122.820 -0.016 0.000 2.409 404 A HA 0.696 5.049 4.320 0.055 0.000 0.262 404 A C 0.909 178.466 177.584 -0.045 0.000 1.113 404 A CA 0.277 52.289 52.037 -0.043 0.000 0.790 404 A CB 1.011 19.928 19.000 -0.138 0.000 1.046 404 A HN 0.740 nan 8.150 nan 0.000 0.496 405 A N 2.216 125.051 122.820 0.026 0.000 2.014 405 A HA 0.424 4.777 4.320 0.055 0.000 0.210 405 A C 0.458 178.075 177.584 0.055 0.000 1.188 405 A CA 0.639 52.723 52.037 0.079 0.000 0.731 405 A CB 0.006 19.053 19.000 0.077 0.000 0.858 405 A HN 1.151 nan 8.150 nan 0.000 0.464 406 L N -0.125 121.090 121.223 -0.013 0.000 2.377 406 L HA 0.741 5.114 4.340 0.055 0.000 0.270 406 L C -0.633 176.185 176.870 -0.088 0.000 0.991 406 L CA -0.402 54.409 54.840 -0.048 0.000 0.851 406 L CB 1.362 43.378 42.059 -0.071 0.000 1.218 406 L HN 0.144 nan 8.230 nan 0.000 0.420 407 A N 6.683 129.464 122.820 -0.065 0.000 2.409 407 A HA 0.716 5.070 4.320 0.055 0.000 0.300 407 A C -0.815 176.747 177.584 -0.037 0.000 1.273 407 A CA -0.267 51.723 52.037 -0.078 0.000 0.774 407 A CB 0.198 19.128 19.000 -0.116 0.000 1.144 407 A HN 0.629 nan 8.150 nan 0.000 0.472 408 I N 3.338 123.893 120.570 -0.025 0.000 2.330 408 I HA 0.384 4.587 4.170 0.055 0.000 0.286 408 I C -0.796 175.338 176.117 0.027 0.000 1.025 408 I CA -0.522 60.794 61.300 0.026 0.000 1.197 408 I CB 1.452 39.485 38.000 0.055 0.000 1.358 408 I HN 0.274 nan 8.210 nan 0.000 0.467 409 V N 5.952 125.887 119.914 0.036 0.000 2.577 409 V HA 0.309 4.463 4.120 0.055 0.000 0.303 409 V C 0.139 176.276 176.094 0.071 0.000 1.042 409 V CA -1.048 61.273 62.300 0.034 0.000 0.872 409 V CB 1.697 33.509 31.823 -0.019 0.000 0.998 409 V HN 0.700 nan 8.190 nan 0.000 0.423 410 K N 1.586 122.055 120.400 0.114 0.000 3.077 410 K HA -0.170 4.183 4.320 0.055 0.000 0.264 410 K C 0.393 177.081 176.600 0.146 0.000 1.008 410 K CA 1.037 57.418 56.287 0.155 0.000 0.740 410 K CB -1.029 31.528 32.500 0.095 0.000 1.273 410 K HN 1.029 nan 8.250 nan 0.000 0.477 411 S N -1.497 114.288 115.700 0.142 0.000 2.687 411 S HA 0.555 5.058 4.470 0.055 0.000 0.283 411 S C 0.597 175.282 174.600 0.142 0.000 1.170 411 S CA -0.258 58.054 58.200 0.187 0.000 1.008 411 S CB 1.924 65.243 63.200 0.198 0.000 1.026 411 S HN 0.438 nan 8.310 nan 0.000 0.541 412 S N 1.211 117.021 115.700 0.183 0.000 2.704 412 S HA 0.395 4.898 4.470 0.055 0.000 0.241 412 S C -0.401 174.256 174.600 0.096 0.000 1.264 412 S CA -0.650 57.637 58.200 0.144 0.000 1.236 412 S CB -1.033 62.287 63.200 0.199 0.000 0.928 412 S HN 0.507 nan 8.310 nan 0.000 0.492 413 L N 1.134 122.373 121.223 0.026 0.000 2.343 413 L HA 0.484 4.858 4.340 0.055 0.000 0.275 413 L C 0.558 177.489 176.870 0.101 0.000 1.056 413 L CA -0.322 54.525 54.840 0.012 0.000 0.804 413 L CB 0.734 42.769 42.059 -0.039 0.000 1.203 413 L HN 0.341 nan 8.230 nan 0.000 0.440 414 Y N -0.647 119.645 120.300 -0.012 0.000 2.535 414 Y HA 0.223 4.806 4.550 0.055 0.000 0.264 414 Y C 0.769 176.755 175.900 0.143 0.000 1.087 414 Y CA 0.147 58.274 58.100 0.045 0.000 1.285 414 Y CB 0.893 39.375 38.460 0.037 0.000 1.200 414 Y HN 0.669 nan 8.280 nan 0.000 0.514 415 S N -1.791 114.078 115.700 0.281 0.000 2.588 415 S HA 0.297 4.800 4.470 0.055 0.000 0.269 415 S C -0.309 174.405 174.600 0.189 0.000 1.157 415 S CA -0.823 57.555 58.200 0.297 0.000 0.824 415 S CB 1.298 64.644 63.200 0.244 0.000 1.126 415 S HN -0.122 nan 8.310 nan 0.000 0.464 416 L N 0.996 122.357 121.223 0.230 0.000 2.034 416 L HA 0.354 4.727 4.340 0.055 0.000 0.203 416 L C 1.730 178.677 176.870 0.127 0.000 1.074 416 L CA 2.084 57.075 54.840 0.252 0.000 0.748 416 L CB -1.872 40.504 42.059 0.528 0.000 0.905 416 L HN 1.140 nan 8.230 nan 0.000 0.439 417 E N -0.811 119.454 120.200 0.108 0.000 3.496 417 E HA -0.249 4.134 4.350 0.055 0.000 0.300 417 E C 0.413 176.941 176.600 -0.120 0.000 0.877 417 E CA 0.764 57.158 56.400 -0.010 0.000 1.050 417 E CB -1.283 28.386 29.700 -0.053 0.000 1.532 417 E HN 0.573 nan 8.360 nan 0.000 0.447 418 M N 0.641 120.079 119.600 -0.271 0.000 2.852 418 M HA 0.334 4.847 4.480 0.055 0.000 0.321 418 M C 0.606 176.277 176.300 -1.047 0.000 1.337 418 M CA -0.579 54.419 55.300 -0.503 0.000 1.406 418 M CB 0.451 32.816 32.600 -0.393 0.000 1.152 418 M HN 0.038 nan 8.290 nan 0.000 0.508 419 R N 1.971 122.097 120.500 -0.623 0.000 2.896 419 R HA 0.277 4.650 4.340 0.055 0.000 0.283 419 R C -0.090 176.005 176.300 -0.340 0.000 1.201 419 R CA 0.512 56.334 56.100 -0.464 0.000 1.178 419 R CB -0.186 30.041 30.300 -0.121 0.000 1.152 419 R HN 0.826 nan 8.270 nan 0.000 0.590 420 N N -2.449 116.161 118.700 -0.149 0.000 2.927 420 N HA -0.224 4.549 4.740 0.055 0.000 0.220 420 N C -0.414 175.039 175.510 -0.095 0.000 0.845 420 N CA 1.104 54.098 53.050 -0.092 0.000 1.089 420 N CB -0.930 37.508 38.487 -0.083 0.000 0.994 420 N HN 0.435 nan 8.380 nan 0.000 0.616 421 L N 2.240 123.338 121.223 -0.209 0.000 2.617 421 L HA 0.044 4.417 4.340 0.055 0.000 0.282 421 L C 1.012 177.925 176.870 0.071 0.000 1.174 421 L CA 0.884 55.640 54.840 -0.140 0.000 1.016 421 L CB 0.314 42.155 42.059 -0.364 0.000 1.337 421 L HN 0.016 nan 8.230 nan 0.000 0.460 422 K N 2.321 122.752 120.400 0.052 0.000 2.284 422 K HA 0.148 4.501 4.320 0.055 0.000 0.198 422 K C 0.199 176.846 176.600 0.079 0.000 1.048 422 K CA 0.500 56.835 56.287 0.080 0.000 0.987 422 K CB 0.427 32.951 32.500 0.040 0.000 0.800 422 K HN 0.618 nan 8.250 nan 0.000 0.486 423 Q N 0.397 120.227 119.800 0.049 0.000 2.268 423 Q HA 0.360 4.733 4.340 0.055 0.000 0.266 423 Q C -1.558 174.449 176.000 0.012 0.000 1.006 423 Q CA -0.245 55.578 55.803 0.033 0.000 0.824 423 Q CB 1.873 30.608 28.738 -0.006 0.000 1.306 423 Q HN 0.047 nan 8.270 nan 0.000 0.424 424 I N 3.344 123.949 120.570 0.059 0.000 2.337 424 I HA 0.210 4.414 4.170 0.055 0.000 0.285 424 I C -0.052 176.083 176.117 0.031 0.000 1.041 424 I CA -0.373 60.951 61.300 0.041 0.000 1.199 424 I CB 1.333 39.391 38.000 0.097 0.000 1.370 424 I HN 0.465 nan 8.210 nan 0.000 0.470 425 S N 3.669 119.369 115.700 -0.001 0.000 2.457 425 S HA 0.362 4.865 4.470 0.055 0.000 0.289 425 S C 0.456 175.088 174.600 0.053 0.000 1.163 425 S CA -0.540 57.677 58.200 0.029 0.000 1.078 425 S CB 1.539 64.762 63.200 0.039 0.000 0.987 425 S HN 0.766 nan 8.310 nan 0.000 0.482 426 S N 1.614 117.340 115.700 0.044 0.000 3.797 426 S HA 0.009 4.512 4.470 0.055 0.000 0.374 426 S C 0.241 174.870 174.600 0.049 0.000 0.970 426 S CA 0.540 58.764 58.200 0.039 0.000 1.177 426 S CB -1.481 61.745 63.200 0.044 0.000 0.891 426 S HN 2.075 nan 8.310 nan 0.000 0.491 427 G N 0.202 109.035 108.800 0.054 0.000 2.606 427 G HA2 0.709 4.702 3.960 0.055 0.000 0.300 427 G HA3 0.709 4.702 3.960 0.055 0.000 0.300 427 G C -0.763 174.186 174.900 0.082 0.000 1.360 427 G CA 0.196 45.340 45.100 0.074 0.000 0.783 427 G HN 1.592 nan 8.290 nan 0.000 0.484 428 S N -1.820 113.948 115.700 0.112 0.000 2.568 428 S HA 0.739 5.242 4.470 0.055 0.000 0.302 428 S C -0.738 173.894 174.600 0.053 0.000 1.082 428 S CA -0.634 57.636 58.200 0.118 0.000 1.009 428 S CB 1.809 65.182 63.200 0.289 0.000 1.069 428 S HN 1.778 nan 8.310 nan 0.000 0.500 429 V N 2.648 122.546 119.914 -0.028 0.000 2.370 429 V HA 0.724 4.877 4.120 0.055 0.000 0.283 429 V C -1.186 174.843 176.094 -0.109 0.000 1.023 429 V CA -0.472 61.718 62.300 -0.183 0.000 0.857 429 V CB 1.064 32.580 31.823 -0.511 0.000 0.985 429 V HN 0.857 nan 8.190 nan 0.000 0.443 430 V N 8.421 128.282 119.914 -0.087 0.000 2.350 430 V HA 0.536 4.689 4.120 0.055 0.000 0.285 430 V C -0.179 175.859 176.094 -0.094 0.000 1.014 430 V CA -0.299 61.988 62.300 -0.022 0.000 0.831 430 V CB 1.406 33.195 31.823 -0.056 0.000 1.000 430 V HN 0.792 nan 8.190 nan 0.000 0.433 431 I N 6.074 126.596 120.570 -0.080 0.000 2.466 431 I HA 0.500 4.703 4.170 0.055 0.000 0.279 431 I C -0.283 175.844 176.117 0.015 0.000 1.033 431 I CA -0.236 61.038 61.300 -0.044 0.000 1.123 431 I CB 1.551 39.516 38.000 -0.058 0.000 1.237 431 I HN 0.792 nan 8.210 nan 0.000 0.460 432 Q N 3.900 123.716 119.800 0.026 0.000 2.421 432 Q HA 0.460 4.833 4.340 0.055 0.000 0.280 432 Q C -0.149 175.915 176.000 0.106 0.000 1.085 432 Q CA -1.010 54.827 55.803 0.055 0.000 0.807 432 Q CB 1.633 30.395 28.738 0.041 0.000 1.405 432 Q HN 0.556 nan 8.270 nan 0.000 0.419 433 H N 0.646 119.712 119.070 -0.008 0.000 2.626 433 H HA -0.151 4.439 4.556 0.055 0.000 0.317 433 H C -1.285 174.038 175.328 -0.008 0.000 1.140 433 H CA 0.944 56.985 56.048 -0.011 0.000 1.134 433 H CB -0.906 28.845 29.762 -0.018 0.000 1.486 433 H HN 0.633 nan 8.280 nan 0.000 0.417 434 N N 1.663 120.334 118.700 -0.049 0.000 2.589 434 N HA 0.123 4.896 4.740 0.055 0.000 0.232 434 N C 1.022 176.441 175.510 -0.152 0.000 1.015 434 N CA -0.372 52.645 53.050 -0.055 0.000 0.931 434 N CB 0.867 39.351 38.487 -0.006 0.000 1.150 434 N HN 0.463 nan 8.380 nan 0.000 0.512 435 R N 0.615 120.998 120.500 -0.196 0.000 2.133 435 R HA -0.131 4.242 4.340 0.055 0.000 0.247 435 R C 0.010 176.173 176.300 -0.229 0.000 1.151 435 R CA 1.401 57.366 56.100 -0.225 0.000 0.971 435 R CB 0.185 30.385 30.300 -0.167 0.000 0.866 435 R HN 0.500 nan 8.270 nan 0.000 0.447 436 D N -0.781 119.447 120.400 -0.286 0.000 2.469 436 D HA 0.025 4.698 4.640 0.055 0.000 0.213 436 D C -0.052 175.984 176.300 -0.440 0.000 1.135 436 D CA -0.225 53.476 54.000 -0.498 0.000 0.834 436 D CB 0.383 40.599 40.800 -0.974 0.000 1.009 436 D HN -0.022 nan 8.370 nan 0.000 0.507 437 L N 1.428 122.517 121.223 -0.222 0.000 2.453 437 L HA 0.042 4.415 4.340 0.055 0.000 0.272 437 L C 1.061 177.879 176.870 -0.085 0.000 1.182 437 L CA 0.441 55.229 54.840 -0.087 0.000 0.858 437 L CB 1.209 43.268 42.059 0.000 0.000 1.120 437 L HN 0.049 nan 8.230 nan 0.000 0.474 438 c N 4.373 122.948 118.600 -0.041 0.000 2.823 438 c HA 0.075 4.678 4.570 0.055 0.000 0.271 438 c C 2.168 176.160 174.090 -0.164 0.000 1.880 438 c CA 0.039 56.251 56.329 -0.196 0.000 1.844 438 c CB -0.398 41.868 42.510 -0.408 0.000 1.511 438 c HN 0.830 nan 8.230 nan 0.000 0.770 439 Y N 2.522 122.831 120.300 0.015 0.000 2.421 439 Y HA -0.089 4.495 4.550 0.055 0.000 0.292 439 Y C 2.463 178.347 175.900 -0.028 0.000 1.136 439 Y CA 1.518 59.606 58.100 -0.020 0.000 1.255 439 Y CB -0.964 37.478 38.460 -0.030 0.000 0.991 439 Y HN 0.367 nan 8.280 nan 0.000 0.552 440 V N -2.920 117.117 119.914 0.205 0.000 2.363 440 V HA -0.342 3.811 4.120 0.055 0.000 0.254 440 V C 2.298 178.530 176.094 0.231 0.000 1.074 440 V CA 2.200 64.673 62.300 0.288 0.000 1.069 440 V CB -1.351 30.667 31.823 0.324 0.000 0.659 440 V HN 0.404 nan 8.190 nan 0.000 0.455 441 S N 0.659 116.423 115.700 0.107 0.000 2.399 441 S HA -0.134 4.369 4.470 0.055 0.000 0.231 441 S C 1.765 176.377 174.600 0.020 0.000 1.022 441 S CA 1.707 59.947 58.200 0.067 0.000 0.983 441 S CB -0.560 62.645 63.200 0.009 0.000 0.803 441 S HN 0.780 nan 8.310 nan 0.000 0.480 442 N N 0.436 119.114 118.700 -0.036 0.000 2.282 442 N HA 0.252 5.025 4.740 0.055 0.000 0.185 442 N C -0.072 175.315 175.510 -0.205 0.000 1.099 442 N CA 0.053 53.047 53.050 -0.093 0.000 0.878 442 N CB 0.139 38.580 38.487 -0.076 0.000 0.993 442 N HN 0.403 nan 8.380 nan 0.000 0.481 443 I N 2.727 123.090 120.570 -0.344 0.000 2.587 443 I HA -0.025 4.178 4.170 0.055 0.000 0.284 443 I C 0.787 176.509 176.117 -0.658 0.000 1.134 443 I CA -0.163 60.708 61.300 -0.716 0.000 1.410 443 I CB 0.382 37.566 38.000 -1.361 0.000 1.392 443 I HN -0.062 nan 8.210 nan 0.000 0.545 444 R N 5.848 126.061 120.500 -0.479 0.000 2.248 444 R HA 0.170 4.543 4.340 0.055 0.000 0.337 444 R C -0.299 175.838 176.300 -0.273 0.000 1.106 444 R CA -0.477 55.458 56.100 -0.274 0.000 0.959 444 R CB 0.072 30.281 30.300 -0.151 0.000 1.075 444 R HN 0.613 nan 8.270 nan 0.000 0.480 445 W N 3.096 124.338 121.300 -0.097 0.000 2.425 445 W HA 0.069 4.762 4.660 0.055 0.000 0.277 445 W C -0.934 175.558 176.519 -0.046 0.000 1.231 445 W CA 0.033 57.337 57.345 -0.070 0.000 1.248 445 W CB -0.900 28.532 29.460 -0.048 0.000 1.117 445 W HN 0.523 nan 8.180 nan 0.000 0.568 446 P HA -0.239 nan 4.420 nan 0.000 0.217 446 P C 1.576 178.899 177.300 0.038 0.000 1.148 446 P CA 2.765 65.903 63.100 0.064 0.000 0.828 446 P CB -0.304 31.408 31.700 0.020 0.000 0.783 447 A N -1.101 121.720 122.820 0.001 0.000 1.933 447 A HA -0.174 4.179 4.320 0.055 0.000 0.218 447 A C 2.169 179.766 177.584 0.021 0.000 1.175 447 A CA 1.465 53.492 52.037 -0.017 0.000 0.628 447 A CB -1.451 17.505 19.000 -0.074 0.000 0.814 447 A HN 0.161 nan 8.150 nan 0.000 0.444 448 I N -0.784 119.823 120.570 0.063 0.000 2.400 448 I HA -0.106 4.098 4.170 0.055 0.000 0.248 448 I C 1.019 177.206 176.117 0.115 0.000 1.109 448 I CA 0.270 61.645 61.300 0.125 0.000 1.425 448 I CB -0.122 38.023 38.000 0.241 0.000 1.094 448 I HN 0.374 nan 8.210 nan 0.000 0.425 449 Q N 1.157 121.030 119.800 0.122 0.000 2.392 449 Q HA -0.036 4.337 4.340 0.055 0.000 0.262 449 Q C 0.932 176.963 176.000 0.052 0.000 1.003 449 Q CA 0.250 56.107 55.803 0.089 0.000 0.888 449 Q CB 1.083 29.874 28.738 0.088 0.000 1.260 449 Q HN 0.147 nan 8.270 nan 0.000 0.435 450 K N 1.000 121.423 120.400 0.039 0.000 2.211 450 K HA -0.017 4.336 4.320 0.055 0.000 0.201 450 K C -0.267 176.343 176.600 0.016 0.000 1.052 450 K CA 0.877 57.180 56.287 0.026 0.000 0.973 450 K CB 0.679 33.194 32.500 0.025 0.000 0.766 450 K HN 0.492 nan 8.250 nan 0.000 0.466 451 E N 0.222 120.430 120.200 0.014 0.000 2.234 451 E HA 0.165 4.549 4.350 0.055 0.000 0.266 451 E C -2.317 174.283 176.600 -0.002 0.000 0.877 451 E CA -2.387 54.015 56.400 0.003 0.000 0.758 451 E CB 1.742 31.440 29.700 -0.003 0.000 1.170 451 E HN -0.089 nan 8.360 nan 0.000 0.415 452 P HA -0.195 nan 4.420 nan 0.000 0.219 452 P C 1.064 178.350 177.300 -0.025 0.000 1.146 452 P CA 1.182 64.273 63.100 -0.015 0.000 0.808 452 P CB 0.394 32.084 31.700 -0.016 0.000 0.779 453 E N 0.072 120.259 120.200 -0.022 0.000 2.268 453 E HA -0.151 4.232 4.350 0.055 0.000 0.195 453 E C 0.482 177.067 176.600 -0.025 0.000 0.995 453 E CA 0.629 57.014 56.400 -0.024 0.000 0.836 453 E CB -0.969 28.719 29.700 -0.020 0.000 0.763 453 E HN 0.432 nan 8.360 nan 0.000 0.491 454 Q N 1.489 121.279 119.800 -0.017 0.000 2.330 454 Q HA 0.137 4.510 4.340 0.055 0.000 0.279 454 Q C -0.252 175.713 176.000 -0.058 0.000 1.024 454 Q CA 0.606 56.404 55.803 -0.009 0.000 0.900 454 Q CB 0.691 29.436 28.738 0.011 0.000 1.221 454 Q HN 0.070 nan 8.270 nan 0.000 0.396 455 K N 1.018 121.362 120.400 -0.094 0.000 2.123 455 K HA 0.592 4.945 4.320 0.055 0.000 0.248 455 K C -0.675 175.725 176.600 -0.333 0.000 0.969 455 K CA -0.741 55.359 56.287 -0.312 0.000 0.882 455 K CB 1.697 33.858 32.500 -0.566 0.000 1.080 455 K HN 0.446 nan 8.250 nan 0.000 0.441 456 V N -1.176 118.448 119.914 -0.483 0.000 2.735 456 V HA 0.589 4.742 4.120 0.055 0.000 0.310 456 V C -1.740 174.067 176.094 -0.479 0.000 1.061 456 V CA -0.682 61.411 62.300 -0.345 0.000 0.913 456 V CB 1.506 33.215 31.823 -0.190 0.000 1.005 456 V HN 0.749 nan 8.190 nan 0.000 0.428 457 W N 4.324 125.541 121.300 -0.137 0.000 2.463 457 W HA 0.653 5.345 4.660 0.055 0.000 0.316 457 W C -1.300 175.152 176.519 -0.112 0.000 1.004 457 W CA -0.635 56.652 57.345 -0.097 0.000 1.309 457 W CB 2.286 31.693 29.460 -0.089 0.000 1.288 457 W HN 0.555 nan 8.180 nan 0.000 0.423 458 V N 4.696 124.675 119.914 0.108 0.000 2.325 458 V HA 0.298 4.452 4.120 0.055 0.000 0.280 458 V C -0.623 175.526 176.094 0.092 0.000 1.016 458 V CA -0.494 61.855 62.300 0.081 0.000 0.818 458 V CB 0.978 32.863 31.823 0.104 0.000 1.019 458 V HN 0.436 nan 8.190 nan 0.000 0.434 459 N N 2.378 121.131 118.700 0.088 0.000 2.277 459 N HA 0.538 5.311 4.740 0.055 0.000 0.286 459 N C 0.026 175.569 175.510 0.054 0.000 1.140 459 N CA -0.871 52.225 53.050 0.075 0.000 0.799 459 N CB 1.938 40.484 38.487 0.098 0.000 1.596 459 N HN 0.592 nan 8.380 nan 0.000 0.473 460 E N -1.176 119.045 120.200 0.035 0.000 3.286 460 E HA -0.271 4.112 4.350 0.055 0.000 0.292 460 E C -0.379 176.185 176.600 -0.060 0.000 0.928 460 E CA 0.454 56.861 56.400 0.011 0.000 0.982 460 E CB -0.750 29.000 29.700 0.084 0.000 1.500 460 E HN 0.548 nan 8.360 nan 0.000 0.441 461 N N 0.169 118.844 118.700 -0.042 0.000 2.327 461 N HA 0.203 4.976 4.740 0.055 0.000 0.285 461 N C 0.231 175.679 175.510 -0.104 0.000 1.299 461 N CA -0.283 52.724 53.050 -0.071 0.000 0.944 461 N CB 0.094 38.566 38.487 -0.024 0.000 1.067 461 N HN 0.035 nan 8.380 nan 0.000 0.514 462 L N 2.022 123.178 121.223 -0.112 0.000 2.331 462 L HA 0.185 4.558 4.340 0.055 0.000 0.278 462 L C 0.395 177.207 176.870 -0.097 0.000 1.106 462 L CA -0.232 54.534 54.840 -0.124 0.000 0.824 462 L CB 0.333 42.294 42.059 -0.162 0.000 1.142 462 L HN 0.239 nan 8.230 nan 0.000 0.443 463 R N 3.548 123.997 120.500 -0.084 0.000 2.538 463 R HA -0.095 4.278 4.340 0.055 0.000 0.273 463 R C 1.076 177.328 176.300 -0.080 0.000 0.967 463 R CA 0.713 56.772 56.100 -0.068 0.000 1.101 463 R CB 0.134 30.398 30.300 -0.060 0.000 0.908 463 R HN 0.925 nan 8.270 nan 0.000 0.411 464 A N 3.440 126.220 122.820 -0.067 0.000 2.015 464 A HA -0.154 4.199 4.320 0.055 0.000 0.219 464 A C 1.311 178.849 177.584 -0.076 0.000 1.163 464 A CA 1.404 53.394 52.037 -0.078 0.000 0.646 464 A CB -0.015 18.950 19.000 -0.058 0.000 0.806 464 A HN 0.640 nan 8.150 nan 0.000 0.448 465 D N 0.007 120.371 120.400 -0.060 0.000 2.162 465 D HA -0.038 4.636 4.640 0.055 0.000 0.203 465 D C 1.858 178.125 176.300 -0.056 0.000 0.967 465 D CA 0.769 54.738 54.000 -0.052 0.000 0.840 465 D CB -0.280 40.496 40.800 -0.039 0.000 0.972 465 D HN 0.436 nan 8.370 nan 0.000 0.482 466 L N 0.116 121.301 121.223 -0.063 0.000 2.201 466 L HA -0.108 4.265 4.340 0.055 0.000 0.212 466 L C 2.369 179.191 176.870 -0.079 0.000 1.105 466 L CA 0.465 55.267 54.840 -0.064 0.000 0.775 466 L CB -0.131 41.888 42.059 -0.067 0.000 0.913 466 L HN 0.113 nan 8.230 nan 0.000 0.440 467 c N -0.405 118.131 118.600 -0.107 0.000 2.457 467 c HA -0.107 4.496 4.570 0.055 0.000 0.278 467 c C 2.689 176.708 174.090 -0.118 0.000 1.309 467 c CA 0.475 56.715 56.329 -0.148 0.000 1.735 467 c CB -0.450 41.926 42.510 -0.222 0.000 1.992 467 c HN 0.487 nan 8.230 nan 0.000 0.493 468 E N 0.722 120.868 120.200 -0.090 0.000 2.031 468 E HA -0.235 4.148 4.350 0.055 0.000 0.193 468 E C 2.098 178.672 176.600 -0.044 0.000 0.994 468 E CA 1.163 57.526 56.400 -0.062 0.000 0.800 468 E CB -0.128 29.542 29.700 -0.051 0.000 0.752 468 E HN 0.390 nan 8.360 nan 0.000 0.447 469 K N 1.022 121.398 120.400 -0.041 0.000 2.113 469 K HA -0.148 4.205 4.320 0.055 0.000 0.208 469 K C 1.604 178.190 176.600 -0.023 0.000 1.047 469 K CA 1.317 57.586 56.287 -0.029 0.000 0.928 469 K CB -0.015 32.468 32.500 -0.028 0.000 0.716 469 K HN -0.004 nan 8.250 nan 0.000 0.446 470 N N -1.039 117.644 118.700 -0.030 0.000 2.409 470 N HA 0.010 4.783 4.740 0.055 0.000 0.179 470 N C 1.033 176.537 175.510 -0.009 0.000 1.032 470 N CA 1.219 54.260 53.050 -0.016 0.000 0.898 470 N CB 0.498 38.974 38.487 -0.018 0.000 0.971 470 N HN 0.420 nan 8.380 nan 0.000 0.441 471 G N -0.444 108.344 108.800 -0.021 0.000 2.217 471 G HA2 -0.287 3.706 3.960 0.055 0.000 0.246 471 G HA3 -0.287 3.706 3.960 0.055 0.000 0.246 471 G C 0.366 175.269 174.900 0.004 0.000 0.990 471 G CA 0.600 45.697 45.100 -0.006 0.000 0.627 471 G HN 0.427 nan 8.290 nan 0.000 0.522 472 T N 0.867 115.408 114.554 -0.023 0.000 4.282 472 T HA 0.519 4.902 4.350 0.055 0.000 0.231 472 T C 0.799 175.391 174.700 -0.181 0.000 1.004 472 T CA 0.433 62.513 62.100 -0.033 0.000 1.146 472 T CB -0.675 68.131 68.868 -0.103 0.000 1.285 472 T HN 1.270 nan 8.240 nan 0.000 0.971 473 I N -2.531 118.056 120.570 0.028 0.000 3.436 473 I HA 0.732 4.935 4.170 0.055 0.000 0.300 473 I C -0.206 176.048 176.117 0.228 0.000 1.131 473 I CA -1.647 59.681 61.300 0.047 0.000 1.001 473 I CB 1.050 39.047 38.000 -0.005 0.000 1.305 473 I HN 0.101 nan 8.210 nan 0.000 0.494 474 c N 1.545 120.234 118.600 0.148 0.000 2.601 474 c HA 0.349 4.952 4.570 0.055 0.000 0.409 474 c C 1.086 175.206 174.090 0.049 0.000 1.293 474 c CA -0.058 56.330 56.329 0.098 0.000 2.101 474 c CB 0.290 42.817 42.510 0.029 0.000 2.639 474 c HN 0.761 nan 8.230 nan 0.000 0.592 475 S N 1.751 117.470 115.700 0.031 0.000 2.563 475 S HA -0.032 4.471 4.470 0.055 0.000 0.284 475 S C 1.247 175.849 174.600 0.003 0.000 1.331 475 S CA -0.155 58.055 58.200 0.017 0.000 1.047 475 S CB 0.316 63.521 63.200 0.009 0.000 0.859 475 S HN 0.840 nan 8.310 nan 0.000 0.514 476 D N 3.024 123.425 120.400 0.002 0.000 2.400 476 D HA -0.074 4.599 4.640 0.055 0.000 0.242 476 D C 0.795 177.089 176.300 -0.010 0.000 1.077 476 D CA 0.518 54.514 54.000 -0.006 0.000 0.943 476 D CB -0.011 40.787 40.800 -0.005 0.000 0.882 476 D HN 0.479 nan 8.370 nan 0.000 0.529 477 Q N -0.402 119.393 119.800 -0.009 0.000 2.317 477 Q HA 0.129 4.502 4.340 0.055 0.000 0.220 477 Q C 0.427 176.415 176.000 -0.019 0.000 0.873 477 Q CA 0.063 55.859 55.803 -0.012 0.000 0.936 477 Q CB 0.607 29.343 28.738 -0.004 0.000 1.105 477 Q HN 0.349 nan 8.270 nan 0.000 0.520 478 c N 3.246 121.830 118.600 -0.026 0.000 2.539 478 c HA 0.322 4.925 4.570 0.055 0.000 0.392 478 c C 1.150 175.212 174.090 -0.047 0.000 1.269 478 c CA -1.445 54.859 56.329 -0.041 0.000 2.250 478 c CB -0.107 42.370 42.510 -0.056 0.000 2.584 478 c HN 0.464 nan 8.230 nan 0.000 0.589 479 N N 1.618 120.285 118.700 -0.055 0.000 2.328 479 N HA 0.206 4.979 4.740 0.055 0.000 0.277 479 N C 0.905 176.372 175.510 -0.071 0.000 1.286 479 N CA 0.309 53.325 53.050 -0.057 0.000 0.949 479 N CB -0.061 38.393 38.487 -0.055 0.000 1.136 479 N HN 0.749 nan 8.380 nan 0.000 0.550 480 E N -1.215 118.943 120.200 -0.069 0.000 2.472 480 E HA -0.131 4.252 4.350 0.055 0.000 0.200 480 E C 0.969 177.505 176.600 -0.107 0.000 1.046 480 E CA 1.227 57.581 56.400 -0.076 0.000 0.871 480 E CB -0.914 28.748 29.700 -0.062 0.000 0.806 480 E HN 0.628 nan 8.360 nan 0.000 0.533 481 D N -0.551 119.775 120.400 -0.124 0.000 2.178 481 D HA 0.254 4.927 4.640 0.055 0.000 0.202 481 D C 1.290 177.436 176.300 -0.256 0.000 0.974 481 D CA 1.575 55.469 54.000 -0.175 0.000 0.841 481 D CB 0.251 40.953 40.800 -0.163 0.000 0.953 481 D HN 0.731 nan 8.370 nan 0.000 0.478 482 G N -1.242 107.421 108.800 -0.228 0.000 2.409 482 G HA2 0.041 4.034 3.960 0.055 0.000 0.421 482 G HA3 0.041 4.034 3.960 0.055 0.000 0.421 482 G C -0.699 174.017 174.900 -0.307 0.000 1.259 482 G CA -0.648 44.291 45.100 -0.268 0.000 1.011 482 G HN 0.735 nan 8.290 nan 0.000 0.497 483 c N -3.869 114.522 118.600 -0.348 0.000 3.239 483 c HA 0.752 5.355 4.570 0.055 0.000 0.317 483 c C 0.558 174.383 174.090 -0.442 0.000 1.310 483 c CA -0.595 55.522 56.329 -0.354 0.000 1.371 483 c CB 0.577 42.992 42.510 -0.160 0.000 1.714 483 c HN 1.175 nan 8.230 nan 0.000 0.473 484 W N 1.678 122.840 121.300 -0.230 0.000 2.905 484 W HA 0.483 5.176 4.660 0.055 0.000 0.251 484 W C 1.292 177.528 176.519 -0.472 0.000 1.305 484 W CA 1.082 58.283 57.345 -0.240 0.000 1.465 484 W CB 0.189 29.555 29.460 -0.156 0.000 1.122 484 W HN 1.300 nan 8.180 nan 0.000 0.659 485 G N -1.988 106.450 108.800 -0.604 0.000 2.349 485 G HA2 0.366 4.360 3.960 0.055 0.000 0.294 485 G HA3 0.366 4.360 3.960 0.055 0.000 0.294 485 G C 0.225 174.679 174.900 -0.743 0.000 1.380 485 G CA -0.343 44.080 45.100 -1.128 0.000 0.811 485 G HN -0.045 nan 8.290 nan 0.000 0.519 486 A N -0.614 121.968 122.820 -0.397 0.000 1.940 486 A HA 0.361 4.714 4.320 0.055 0.000 0.219 486 A C 1.970 179.541 177.584 -0.022 0.000 1.176 486 A CA 2.411 54.449 52.037 0.002 0.000 0.631 486 A CB -1.100 17.972 19.000 0.120 0.000 0.814 486 A HN 2.122 nan 8.150 nan 0.000 0.446 487 G N -2.126 106.641 108.800 -0.056 0.000 2.771 487 G HA2 0.206 4.199 3.960 0.055 0.000 0.242 487 G HA3 0.206 4.199 3.960 0.055 0.000 0.242 487 G C 0.828 175.718 174.900 -0.016 0.000 1.233 487 G CA 0.482 45.566 45.100 -0.027 0.000 0.858 487 G HN 0.288 nan 8.290 nan 0.000 0.591 488 T N -1.394 113.158 114.554 -0.003 0.000 3.081 488 T HA -0.038 4.346 4.350 0.055 0.000 0.255 488 T C 1.490 176.193 174.700 0.006 0.000 1.113 488 T CA 1.390 63.493 62.100 0.005 0.000 1.082 488 T CB -0.229 68.648 68.868 0.015 0.000 0.939 488 T HN 0.625 nan 8.240 nan 0.000 0.506 489 D N -0.276 120.124 120.400 0.000 0.000 2.340 489 D HA 0.082 4.755 4.640 0.055 0.000 0.217 489 D C 1.497 177.807 176.300 0.015 0.000 1.081 489 D CA 0.080 54.080 54.000 -0.000 0.000 0.842 489 D CB 0.020 40.811 40.800 -0.014 0.000 0.934 489 D HN 0.297 nan 8.370 nan 0.000 0.511 490 Q N -0.117 119.696 119.800 0.022 0.000 2.247 490 Q HA 0.193 4.566 4.340 0.055 0.000 0.211 490 Q C -0.080 175.983 176.000 0.104 0.000 0.861 490 Q CA -0.031 55.818 55.803 0.077 0.000 0.949 490 Q CB 0.401 29.144 28.738 0.009 0.000 1.115 490 Q HN 0.221 nan 8.270 nan 0.000 0.507 491 c N 0.893 119.509 118.600 0.027 0.000 2.642 491 c HA 0.033 4.636 4.570 0.055 0.000 0.420 491 c C 2.093 176.182 174.090 -0.001 0.000 1.349 491 c CA -0.350 55.963 56.329 -0.026 0.000 1.821 491 c CB -0.562 41.930 42.510 -0.029 0.000 2.637 491 c HN 0.548 nan 8.230 nan 0.000 0.605 492 L N 2.096 123.253 121.223 -0.109 0.000 1.976 492 L HA -0.086 4.288 4.340 0.055 0.000 0.209 492 L C 1.166 178.018 176.870 -0.030 0.000 1.071 492 L CA 1.665 56.455 54.840 -0.084 0.000 0.746 492 L CB -0.257 41.654 42.059 -0.248 0.000 0.890 492 L HN 0.739 nan 8.230 nan 0.000 0.432 493 N N -2.452 116.212 118.700 -0.061 0.000 2.405 493 N HA 0.313 5.086 4.740 0.055 0.000 0.285 493 N C -1.493 173.992 175.510 -0.043 0.000 1.262 493 N CA -0.450 52.575 53.050 -0.041 0.000 0.773 493 N CB 2.298 40.756 38.487 -0.047 0.000 1.490 493 N HN -0.039 nan 8.380 nan 0.000 0.486 494 c N 0.853 119.433 118.600 -0.033 0.000 2.417 494 c HA 0.316 4.920 4.570 0.055 0.000 0.324 494 c C 1.772 175.843 174.090 -0.033 0.000 1.240 494 c CA -0.707 55.604 56.329 -0.030 0.000 1.632 494 c CB 1.000 43.498 42.510 -0.019 0.000 2.241 494 c HN 0.813 nan 8.230 nan 0.000 0.499 495 K N 1.774 122.154 120.400 -0.033 0.000 2.296 495 K HA 0.019 4.372 4.320 0.055 0.000 0.200 495 K C 0.594 177.175 176.600 -0.031 0.000 1.048 495 K CA 1.179 57.447 56.287 -0.033 0.000 0.966 495 K CB 0.182 32.662 32.500 -0.033 0.000 0.754 495 K HN 0.575 nan 8.250 nan 0.000 0.466 496 N N 0.354 119.038 118.700 -0.028 0.000 3.014 496 N HA 0.230 5.003 4.740 0.055 0.000 0.307 496 N C -0.506 174.985 175.510 -0.032 0.000 1.362 496 N CA -0.038 52.995 53.050 -0.029 0.000 0.714 496 N CB -0.634 37.839 38.487 -0.025 0.000 1.349 496 N HN 0.081 nan 8.380 nan 0.000 0.452 497 F N 0.261 120.194 119.950 -0.028 0.000 2.399 497 F HA 0.521 5.081 4.527 0.055 0.000 0.342 497 F C 0.600 176.399 175.800 -0.001 0.000 1.106 497 F CA -0.705 57.278 58.000 -0.029 0.000 1.196 497 F CB -0.014 38.965 39.000 -0.035 0.000 1.163 497 F HN 0.254 nan 8.300 nan 0.000 0.547 498 N N 2.350 121.049 118.700 -0.001 0.000 2.417 498 N HA 0.406 5.179 4.740 0.055 0.000 0.274 498 N C -1.769 173.795 175.510 0.089 0.000 0.987 498 N CA -0.605 52.461 53.050 0.026 0.000 0.912 498 N CB 1.313 39.791 38.487 -0.014 0.000 1.177 498 N HN 0.714 nan 8.380 nan 0.000 0.490 499 F N 5.560 125.480 119.950 -0.051 0.000 2.499 499 F HA 0.344 4.905 4.527 0.055 0.000 0.333 499 F C 0.641 176.426 175.800 -0.026 0.000 1.138 499 F CA -0.341 57.632 58.000 -0.045 0.000 0.945 499 F CB 0.623 39.596 39.000 -0.046 0.000 1.181 499 F HN 0.613 nan 8.300 nan 0.000 0.435 500 N N 3.085 121.387 118.700 -0.663 0.000 1.584 500 N HA -0.247 4.526 4.740 0.055 0.000 0.165 500 N C 1.067 176.427 175.510 -0.251 0.000 0.759 500 N CA 2.275 54.987 53.050 -0.563 0.000 1.144 500 N CB -1.396 36.608 38.487 -0.806 0.000 1.365 500 N HN 0.934 nan 8.380 nan 0.000 0.454 501 G N -0.878 107.806 108.800 -0.193 0.000 2.887 501 G HA2 0.248 4.241 3.960 0.055 0.000 0.211 501 G HA3 0.248 4.241 3.960 0.055 0.000 0.211 501 G C 0.595 175.463 174.900 -0.054 0.000 1.152 501 G CA 1.344 46.387 45.100 -0.096 0.000 0.769 501 G HN 0.925 nan 8.290 nan 0.000 0.541 502 T N -2.464 112.062 114.554 -0.046 0.000 2.893 502 T HA 0.573 4.956 4.350 0.055 0.000 0.279 502 T C -0.645 174.085 174.700 0.050 0.000 0.991 502 T CA -0.817 61.293 62.100 0.016 0.000 0.950 502 T CB 1.977 70.877 68.868 0.054 0.000 1.223 502 T HN -0.056 nan 8.240 nan 0.000 0.585 503 c N 0.506 119.141 118.600 0.059 0.000 2.446 503 c HA 0.832 5.435 4.570 0.055 0.000 0.329 503 c C 0.626 174.746 174.090 0.050 0.000 1.166 503 c CA -0.730 55.632 56.329 0.055 0.000 1.341 503 c CB -0.151 42.371 42.510 0.021 0.000 1.970 503 c HN 1.084 nan 8.230 nan 0.000 0.452 504 I N 1.490 122.091 120.570 0.051 0.000 2.947 504 I HA 0.923 5.127 4.170 0.055 0.000 0.314 504 I C 1.107 177.219 176.117 -0.009 0.000 1.028 504 I CA -0.202 61.107 61.300 0.014 0.000 1.077 504 I CB 0.604 38.596 38.000 -0.013 0.000 1.274 504 I HN 0.953 nan 8.210 nan 0.000 0.485 505 A N 1.091 123.899 122.820 -0.020 0.000 1.898 505 A HA 0.442 4.795 4.320 0.055 0.000 0.214 505 A C 1.070 178.633 177.584 -0.034 0.000 1.183 505 A CA 1.916 53.938 52.037 -0.025 0.000 0.622 505 A CB -0.688 18.299 19.000 -0.023 0.000 0.824 505 A HN 2.108 nan 8.150 nan 0.000 0.444 506 D N -2.841 117.531 120.400 -0.047 0.000 2.661 506 D HA 0.409 5.082 4.640 0.055 0.000 0.228 506 D C 0.113 176.360 176.300 -0.088 0.000 1.183 506 D CA 0.114 54.080 54.000 -0.057 0.000 0.844 506 D CB 0.606 41.378 40.800 -0.047 0.000 1.555 506 D HN 0.294 nan 8.370 nan 0.000 0.453 507 c N 0.826 119.367 118.600 -0.098 0.000 2.511 507 c HA 0.367 4.971 4.570 0.055 0.000 0.277 507 c C 2.920 176.931 174.090 -0.132 0.000 1.451 507 c CA 0.583 56.822 56.329 -0.149 0.000 1.735 507 c CB -1.178 41.255 42.510 -0.128 0.000 1.704 507 c HN 0.887 nan 8.230 nan 0.000 0.571 508 G N -0.175 108.571 108.800 -0.090 0.000 2.402 508 G HA2 0.123 4.117 3.960 0.055 0.000 0.216 508 G HA3 0.123 4.117 3.960 0.055 0.000 0.216 508 G C 0.815 175.664 174.900 -0.085 0.000 1.162 508 G CA 1.096 46.153 45.100 -0.071 0.000 0.777 508 G HN 0.648 nan 8.290 nan 0.000 0.539 509 Y N -1.361 118.884 120.300 -0.093 0.000 2.426 509 Y HA 0.453 5.036 4.550 0.055 0.000 0.344 509 Y C 1.643 177.452 175.900 -0.152 0.000 1.256 509 Y CA -0.388 57.655 58.100 -0.095 0.000 1.451 509 Y CB -0.654 37.762 38.460 -0.074 0.000 1.342 509 Y HN 1.778 nan 8.280 nan 0.000 0.600 510 I N -0.106 120.389 120.570 -0.126 0.000 6.341 510 I HA -0.051 4.152 4.170 0.055 0.000 0.126 510 I C 0.925 176.946 176.117 -0.160 0.000 1.823 510 I CA 1.217 62.424 61.300 -0.154 0.000 2.045 510 I CB -2.818 35.022 38.000 -0.265 0.000 3.471 510 I HN 2.479 nan 8.210 nan 0.000 0.172 511 S N -1.722 113.920 115.700 -0.097 0.000 3.917 511 S HA -0.199 4.304 4.470 0.055 0.000 0.601 511 S C 1.155 175.705 174.600 -0.083 0.000 2.206 511 S CA 2.493 60.652 58.200 -0.067 0.000 4.167 511 S CB -1.323 61.857 63.200 -0.034 0.000 0.372 511 S HN 2.802 nan 8.310 nan 0.000 0.766 512 N N 1.300 119.971 118.700 -0.048 0.000 2.438 512 N HA 0.493 5.266 4.740 0.055 0.000 0.267 512 N C -0.401 175.078 175.510 -0.051 0.000 1.222 512 N CA 0.633 53.667 53.050 -0.026 0.000 0.930 512 N CB 0.046 38.540 38.487 0.011 0.000 1.083 512 N HN 1.569 nan 8.380 nan 0.000 0.476 513 A N 1.887 124.678 122.820 -0.048 0.000 2.500 513 A HA 0.549 4.902 4.320 0.055 0.000 0.291 513 A C -0.804 176.795 177.584 0.024 0.000 1.048 513 A CA -0.699 51.299 52.037 -0.065 0.000 0.791 513 A CB 0.181 18.980 19.000 -0.335 0.000 1.309 513 A HN 1.332 nan 8.150 nan 0.000 0.397 514 Y N -0.292 120.026 120.300 0.030 0.000 2.304 514 Y HA 0.720 5.303 4.550 0.055 0.000 0.328 514 Y C 0.274 176.253 175.900 0.132 0.000 1.123 514 Y CA -0.407 57.730 58.100 0.062 0.000 1.218 514 Y CB 0.877 39.371 38.460 0.056 0.000 1.207 514 Y HN 0.770 nan 8.280 nan 0.000 0.495 515 K N 5.153 125.629 120.400 0.126 0.000 2.231 515 K HA 0.313 4.666 4.320 0.055 0.000 0.255 515 K C -0.587 176.086 176.600 0.120 0.000 1.108 515 K CA -0.332 55.968 56.287 0.022 0.000 0.997 515 K CB -1.368 31.125 32.500 -0.013 0.000 1.549 515 K HN 0.849 nan 8.250 nan 0.000 0.419 516 F N -0.891 119.068 119.950 0.015 0.000 2.731 516 F HA 0.415 4.975 4.527 0.055 0.000 0.304 516 F C -0.132 175.691 175.800 0.039 0.000 1.133 516 F CA -0.938 57.120 58.000 0.097 0.000 1.380 516 F CB 0.237 39.358 39.000 0.202 0.000 1.079 516 F HN 0.390 nan 8.300 nan 0.000 0.550 517 D N 0.057 120.235 120.400 -0.370 0.000 2.648 517 D HA 0.111 4.784 4.640 0.055 0.000 0.244 517 D C 0.520 176.698 176.300 -0.202 0.000 1.244 517 D CA -0.437 53.369 54.000 -0.324 0.000 0.772 517 D CB 0.909 41.384 40.800 -0.541 0.000 1.379 517 D HN -0.009 nan 8.370 nan 0.000 0.428 518 N N 0.957 119.578 118.700 -0.130 0.000 2.409 518 N HA -0.083 4.690 4.740 0.055 0.000 0.179 518 N C 1.312 176.762 175.510 -0.100 0.000 1.032 518 N CA 1.513 54.508 53.050 -0.092 0.000 0.898 518 N CB -0.389 38.062 38.487 -0.059 0.000 0.971 518 N HN 0.392 nan 8.380 nan 0.000 0.441 519 R N 0.379 120.803 120.500 -0.127 0.000 2.282 519 R HA 0.173 4.546 4.340 0.055 0.000 0.195 519 R C 1.250 177.470 176.300 -0.132 0.000 0.909 519 R CA 0.977 57.011 56.100 -0.109 0.000 1.039 519 R CB -0.952 29.292 30.300 -0.093 0.000 1.015 519 R HN 0.650 nan 8.270 nan 0.000 0.513 520 T N -3.103 111.319 114.554 -0.220 0.000 2.906 520 T HA 0.629 5.012 4.350 0.055 0.000 0.295 520 T C -0.446 174.092 174.700 -0.269 0.000 1.061 520 T CA -0.562 61.394 62.100 -0.241 0.000 1.000 520 T CB 1.524 70.192 68.868 -0.335 0.000 1.103 520 T HN 0.283 nan 8.240 nan 0.000 0.486 521 c N 0.839 119.381 118.600 -0.096 0.000 2.667 521 c HA 1.103 5.706 4.570 0.055 0.000 0.323 521 c C 0.309 174.478 174.090 0.131 0.000 1.214 521 c CA -0.868 55.431 56.329 -0.050 0.000 1.721 521 c CB 0.739 43.219 42.510 -0.049 0.000 2.275 521 c HN 1.409 nan 8.230 nan 0.000 0.491 522 K N -0.523 119.855 120.400 -0.037 0.000 2.435 522 K HA 0.931 5.284 4.320 0.055 0.000 0.251 522 K C -0.468 176.184 176.600 0.086 0.000 0.954 522 K CA 0.116 56.407 56.287 0.006 0.000 0.820 522 K CB 0.540 32.897 32.500 -0.237 0.000 1.292 522 K HN 1.767 nan 8.250 nan 0.000 0.436 523 I N 0.100 120.849 120.570 0.298 0.000 2.882 523 I HA 0.526 4.729 4.170 0.055 0.000 0.286 523 I C 0.864 177.113 176.117 0.220 0.000 1.139 523 I CA -0.677 60.802 61.300 0.299 0.000 1.379 523 I CB -0.283 37.886 38.000 0.281 0.000 1.410 523 I HN 0.885 nan 8.210 nan 0.000 0.594 524 c N 2.192 120.874 118.600 0.136 0.000 2.451 524 c HA 0.689 5.292 4.570 0.055 0.000 0.391 524 c C 0.860 174.932 174.090 -0.031 0.000 1.286 524 c CA -0.654 55.666 56.329 -0.014 0.000 1.935 524 c CB 0.793 43.294 42.510 -0.016 0.000 2.188 524 c HN 0.977 nan 8.230 nan 0.000 0.523 532 N N 0.000 118.697 118.700 -0.006 0.000 1.763 532 N HA 0.000 4.773 4.740 0.055 0.000 0.220 532 N CA 0.000 53.059 53.050 0.014 0.000 0.885 532 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 532 N HN 0.000 nan 8.380 nan 0.000 0.667