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 2r5h_1_C DATA FIRST_RESID 20 DATA SEQUENCE AVVSTDEYVA RTNIYYHAGT SRLLAVGHPY FPIKKPNNNK ILVPKVSGLQ DATA SEQUENCE YRVFRIHLPD PNKFGFPDTS FYNPDTQRLV WACVGVEVGR GQPLGVGISG DATA SEQUENCE HPLLNKLDDT ENASAYAANA GVDNRECISM DYKQTQLCLI GCKPPIGEHW DATA SEQUENCE GKGSPCTQVA VQPGDCPPLE LINTVIQDGD MVDTGFGAMD FTTLQANKSE DATA SEQUENCE VPLDICTSIC KYPDYIKMVS EPYGDSLFFY LRREQMFVRH LFNRAGTVGE DATA SEQUENCE NVPDDLYIKG SGSTANLASS NYFPTPSGSM VTSDAQIFNK PYWLQRAQGH DATA SEQUENCE NNGICWGNQL FVTVVDTTRS TNMSLCAAIS TSETTYKNTN FKEYLRHGEE DATA SEQUENCE YDLQFIFQLC KITLTADVMT YIHSMNSTIL EDWNXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXED PLKKYTFWEV NLKEKFSADL DQFPLGRKFL DATA SEQUENCE LQL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.614 177.584 0.050 0.000 1.274 20 A CA 0.000 52.047 52.037 0.017 0.000 0.836 20 A CB 0.000 19.022 19.000 0.037 0.000 0.831 21 V N 2.200 122.056 119.914 -0.097 0.000 2.612 21 V HA 0.813 4.862 4.120 -0.118 0.000 0.301 21 V C 0.313 176.315 176.094 -0.152 0.000 1.046 21 V CA -0.110 62.078 62.300 -0.187 0.000 0.946 21 V CB 1.532 32.963 31.823 -0.653 0.000 1.003 21 V HN 1.672 nan 8.190 nan 0.000 0.459 22 V N 0.356 120.295 119.914 0.043 0.000 3.087 22 V HA 0.707 4.756 4.120 -0.118 0.000 0.306 22 V C -0.139 176.189 176.094 0.390 0.000 1.187 22 V CA -0.707 61.690 62.300 0.162 0.000 0.999 22 V CB 1.683 33.565 31.823 0.098 0.000 1.049 22 V HN 0.919 nan 8.190 nan 0.000 0.431 23 S N 1.565 117.527 115.700 0.437 0.000 2.558 23 S HA 0.098 4.498 4.470 -0.118 0.000 0.288 23 S C 1.553 176.255 174.600 0.170 0.000 1.318 23 S CA 0.634 59.045 58.200 0.353 0.000 1.056 23 S CB 0.919 64.220 63.200 0.168 0.000 0.853 23 S HN 2.102 nan 8.310 nan 0.000 0.505 24 T N 0.944 115.549 114.554 0.086 0.000 2.977 24 T HA -0.087 4.192 4.350 -0.118 0.000 0.271 24 T C 1.027 175.516 174.700 -0.352 0.000 1.105 24 T CA 1.313 63.195 62.100 -0.364 0.000 1.116 24 T CB -0.454 68.311 68.868 -0.172 0.000 0.878 24 T HN 0.655 nan 8.240 nan 0.000 0.509 25 D N 1.401 121.727 120.400 -0.123 0.000 2.263 25 D HA -0.034 4.536 4.640 -0.118 0.000 0.208 25 D C 2.046 178.297 176.300 -0.082 0.000 0.971 25 D CA 0.786 54.734 54.000 -0.087 0.000 0.867 25 D CB -0.055 40.726 40.800 -0.031 0.000 0.929 25 D HN 0.672 nan 8.370 nan 0.000 0.492 26 E N -0.106 120.052 120.200 -0.070 0.000 1.997 26 E HA -0.169 4.110 4.350 -0.118 0.000 0.196 26 E C 2.084 178.685 176.600 0.002 0.000 0.990 26 E CA 0.872 57.266 56.400 -0.009 0.000 0.845 26 E CB -0.455 29.288 29.700 0.072 0.000 0.795 26 E HN 0.477 nan 8.360 nan 0.000 0.479 27 Y N 0.142 120.456 120.300 0.023 0.000 2.651 27 Y HA 0.109 4.588 4.550 -0.118 0.000 0.296 27 Y C 0.344 176.315 175.900 0.118 0.000 1.150 27 Y CA -0.220 57.915 58.100 0.058 0.000 1.348 27 Y CB -0.281 38.205 38.460 0.043 0.000 0.983 27 Y HN -0.265 nan 8.280 nan 0.000 0.555 28 V N 1.319 121.122 119.914 -0.185 0.000 2.513 28 V HA 0.755 4.805 4.120 -0.118 0.000 0.299 28 V C 0.077 176.143 176.094 -0.046 0.000 1.035 28 V CA -1.132 61.121 62.300 -0.078 0.000 0.889 28 V CB 1.171 32.892 31.823 -0.169 0.000 0.988 28 V HN 0.343 nan 8.190 nan 0.000 0.440 29 A N 4.814 127.629 122.820 -0.008 0.000 2.292 29 A HA 0.731 4.981 4.320 -0.118 0.000 0.319 29 A C 0.026 177.579 177.584 -0.052 0.000 1.206 29 A CA -0.674 51.351 52.037 -0.020 0.000 0.835 29 A CB 0.492 19.496 19.000 0.006 0.000 1.164 29 A HN 0.845 nan 8.150 nan 0.000 0.505 30 R N 1.895 122.360 120.500 -0.058 0.000 2.215 30 R HA 0.352 4.621 4.340 -0.118 0.000 0.337 30 R C 0.609 176.842 176.300 -0.111 0.000 1.010 30 R CA -0.116 55.934 56.100 -0.084 0.000 0.871 30 R CB 1.194 31.463 30.300 -0.053 0.000 1.134 30 R HN 0.890 nan 8.270 nan 0.000 0.477 31 T N -0.632 113.815 114.554 -0.179 0.000 2.726 31 T HA 0.029 4.308 4.350 -0.118 0.000 0.294 31 T C 0.592 175.116 174.700 -0.293 0.000 1.013 31 T CA -0.413 61.549 62.100 -0.230 0.000 0.996 31 T CB 0.660 69.304 68.868 -0.373 0.000 1.016 31 T HN 0.530 nan 8.240 nan 0.000 0.529 32 N N 1.227 119.762 118.700 -0.276 0.000 2.839 32 N HA 0.244 4.913 4.740 -0.118 0.000 0.314 32 N C -1.058 174.232 175.510 -0.366 0.000 1.449 32 N CA -0.307 52.561 53.050 -0.304 0.000 1.050 32 N CB 0.051 38.469 38.487 -0.116 0.000 1.364 32 N HN 0.451 nan 8.380 nan 0.000 0.512 33 I N 1.834 122.081 120.570 -0.538 0.000 2.447 33 I HA 0.311 4.411 4.170 -0.118 0.000 0.287 33 I C -0.805 175.128 176.117 -0.306 0.000 1.023 33 I CA -0.530 60.571 61.300 -0.332 0.000 1.083 33 I CB 0.924 38.738 38.000 -0.310 0.000 1.245 33 I HN 0.094 nan 8.210 nan 0.000 0.434 34 Y N 5.614 126.014 120.300 0.166 0.000 2.425 34 Y HA 0.521 5.000 4.550 -0.118 0.000 0.344 34 Y C -0.844 175.138 175.900 0.136 0.000 0.969 34 Y CA -0.783 57.464 58.100 0.245 0.000 1.052 34 Y CB 2.458 41.078 38.460 0.267 0.000 1.215 34 Y HN 0.359 nan 8.280 nan 0.000 0.451 35 Y N 1.733 122.381 120.300 0.580 0.000 2.462 35 Y HA 0.280 4.759 4.550 -0.118 0.000 0.346 35 Y C -0.275 175.750 175.900 0.209 0.000 0.976 35 Y CA -1.010 57.361 58.100 0.451 0.000 1.044 35 Y CB 1.427 40.255 38.460 0.613 0.000 1.230 35 Y HN 0.556 nan 8.280 nan 0.000 0.455 36 H N 2.436 121.596 119.070 0.150 0.000 2.467 36 H HA 0.840 5.326 4.556 -0.118 0.000 0.331 36 H C -1.523 173.603 175.328 -0.337 0.000 1.120 36 H CA -0.420 55.564 56.048 -0.107 0.000 1.270 36 H CB 1.410 31.109 29.762 -0.105 0.000 1.466 36 H HN 0.821 nan 8.280 nan 0.000 0.504 37 A N 2.802 125.036 122.820 -0.977 0.000 2.513 37 A HA 0.613 4.862 4.320 -0.118 0.000 0.296 37 A C -0.917 176.358 177.584 -0.516 0.000 1.052 37 A CA 0.013 51.645 52.037 -0.675 0.000 0.714 37 A CB 1.418 19.869 19.000 -0.915 0.000 1.279 37 A HN 0.995 nan 8.150 nan 0.000 0.397 38 G N 1.020 109.665 108.800 -0.259 0.000 2.405 38 G HA2 0.608 4.498 3.960 -0.118 0.000 0.312 38 G HA3 0.608 4.498 3.960 -0.118 0.000 0.312 38 G C -0.315 174.577 174.900 -0.014 0.000 1.579 38 G CA 0.277 45.344 45.100 -0.056 0.000 0.933 38 G HN 1.857 nan 8.290 nan 0.000 0.628 39 T N -0.083 114.472 114.554 0.001 0.000 2.939 39 T HA 0.257 4.536 4.350 -0.118 0.000 0.312 39 T C 1.872 176.589 174.700 0.029 0.000 1.064 39 T CA 0.933 63.043 62.100 0.016 0.000 1.136 39 T CB 1.025 69.889 68.868 -0.005 0.000 1.035 39 T HN 1.498 nan 8.240 nan 0.000 0.538 40 S N 2.799 118.532 115.700 0.055 0.000 2.357 40 S HA -0.012 4.388 4.470 -0.118 0.000 0.221 40 S C 0.976 175.607 174.600 0.051 0.000 1.031 40 S CA 0.465 58.702 58.200 0.061 0.000 0.982 40 S CB -0.309 62.937 63.200 0.075 0.000 0.853 40 S HN 1.068 nan 8.310 nan 0.000 0.458 41 R N -0.028 120.512 120.500 0.067 0.000 2.937 41 R HA 0.355 4.624 4.340 -0.118 0.000 0.273 41 R C -1.658 174.715 176.300 0.121 0.000 1.176 41 R CA -0.390 55.752 56.100 0.070 0.000 1.132 41 R CB 0.452 30.788 30.300 0.060 0.000 1.270 41 R HN 0.322 nan 8.270 nan 0.000 0.425 42 L N 2.881 124.192 121.223 0.147 0.000 2.479 42 L HA 0.544 4.814 4.340 -0.118 0.000 0.248 42 L C -0.492 176.568 176.870 0.315 0.000 1.205 42 L CA -0.820 54.191 54.840 0.285 0.000 0.817 42 L CB 0.562 42.714 42.059 0.156 0.000 1.162 42 L HN 0.495 nan 8.230 nan 0.000 0.486 43 L N 0.537 122.032 121.223 0.455 0.000 2.643 43 L HA 0.613 4.883 4.340 -0.118 0.000 0.257 43 L C -1.175 175.877 176.870 0.304 0.000 0.922 43 L CA -0.173 54.842 54.840 0.292 0.000 0.909 43 L CB 1.692 43.851 42.059 0.167 0.000 1.424 43 L HN 0.633 nan 8.230 nan 0.000 0.422 44 A N 3.198 126.139 122.820 0.201 0.000 2.427 44 A HA 0.910 5.159 4.320 -0.118 0.000 0.298 44 A C -1.736 175.849 177.584 0.003 0.000 1.036 44 A CA -0.549 51.539 52.037 0.086 0.000 0.701 44 A CB 1.938 21.005 19.000 0.111 0.000 1.250 44 A HN 0.412 nan 8.150 nan 0.000 0.412 45 V N 1.920 121.824 119.914 -0.016 0.000 2.623 45 V HA 0.858 4.907 4.120 -0.118 0.000 0.304 45 V C 0.528 176.614 176.094 -0.014 0.000 1.054 45 V CA 0.495 62.781 62.300 -0.023 0.000 0.882 45 V CB 1.632 33.450 31.823 -0.008 0.000 1.002 45 V HN 1.578 nan 8.190 nan 0.000 0.424 46 G N 2.428 111.230 108.800 0.003 0.000 2.753 46 G HA2 0.418 4.307 3.960 -0.118 0.000 0.303 46 G HA3 0.418 4.307 3.960 -0.118 0.000 0.303 46 G C -1.643 173.292 174.900 0.058 0.000 1.242 46 G CA -0.472 44.646 45.100 0.030 0.000 0.810 46 G HN 0.655 nan 8.290 nan 0.000 0.515 47 H N 1.301 120.342 119.070 -0.048 0.000 2.457 47 H HA 0.404 4.888 4.556 -0.119 0.000 0.335 47 H C -1.654 173.612 175.328 -0.103 0.000 1.115 47 H CA -1.899 54.090 56.048 -0.099 0.000 1.219 47 H CB 2.955 32.562 29.762 -0.257 0.000 1.471 47 H HN 0.142 nan 8.280 nan 0.000 0.491 48 P HA -0.093 nan 4.420 nan 0.000 0.226 48 P C 0.111 177.176 177.300 -0.391 0.000 1.153 48 P CA 1.168 64.006 63.100 -0.437 0.000 0.777 48 P CB 0.244 31.509 31.700 -0.726 0.000 0.794 49 Y N -0.900 119.476 120.300 0.127 0.000 2.589 49 Y HA 0.286 4.765 4.550 -0.117 0.000 0.271 49 Y C 1.146 177.284 175.900 0.398 0.000 1.107 49 Y CA -0.370 57.912 58.100 0.304 0.000 1.273 49 Y CB 0.253 38.992 38.460 0.464 0.000 1.266 49 Y HN -0.175 nan 8.280 nan 0.000 0.504 50 F N -1.830 118.407 119.950 0.477 0.000 2.693 50 F HA 0.670 5.128 4.527 -0.114 0.000 0.309 50 F C -3.303 172.556 175.800 0.098 0.000 1.129 50 F CA -3.062 55.051 58.000 0.190 0.000 0.948 50 F CB 1.015 40.060 39.000 0.075 0.000 1.315 50 F HN -0.378 nan 8.300 nan 0.000 0.447 51 P HA 0.188 nan 4.420 nan 0.000 0.271 51 P C -0.702 176.681 177.300 0.139 0.000 1.220 51 P CA 0.175 63.343 63.100 0.113 0.000 0.768 51 P CB 1.500 33.262 31.700 0.104 0.000 0.848 52 I N 4.784 125.382 120.570 0.048 0.000 2.281 52 I HA 0.198 4.297 4.170 -0.118 0.000 0.293 52 I C 1.177 177.326 176.117 0.054 0.000 1.085 52 I CA 0.157 61.494 61.300 0.062 0.000 1.257 52 I CB 0.003 38.015 38.000 0.021 0.000 1.430 52 I HN 0.351 nan 8.210 nan 0.000 0.489 53 K N 4.041 124.477 120.400 0.059 0.000 2.313 53 K HA 0.678 4.927 4.320 -0.118 0.000 0.235 53 K C -0.303 176.315 176.600 0.030 0.000 1.035 53 K CA -1.380 54.928 56.287 0.035 0.000 0.868 53 K CB 1.034 33.551 32.500 0.029 0.000 1.232 53 K HN 0.049 nan 8.250 nan 0.000 0.459 54 K N 1.454 121.865 120.400 0.018 0.000 2.550 54 K HA -0.017 4.232 4.320 -0.118 0.000 0.280 54 K C -1.602 175.005 176.600 0.012 0.000 0.987 54 K CA -0.873 55.422 56.287 0.014 0.000 1.048 54 K CB 0.358 32.863 32.500 0.008 0.000 0.879 54 K HN 0.408 nan 8.250 nan 0.000 0.491 55 P HA -0.211 nan 4.420 nan 0.000 0.216 55 P C -0.181 177.119 177.300 -0.000 0.000 1.153 55 P CA 1.934 65.037 63.100 0.006 0.000 0.858 55 P CB -0.026 31.677 31.700 0.006 0.000 0.789 56 N N -0.423 118.277 118.700 0.000 0.000 2.420 56 N HA -0.070 4.599 4.740 -0.118 0.000 0.185 56 N C 0.889 176.398 175.510 -0.002 0.000 1.033 56 N CA -0.005 53.044 53.050 -0.002 0.000 0.879 56 N CB -1.365 37.121 38.487 -0.002 0.000 1.071 56 N HN 0.132 nan 8.380 nan 0.000 0.437 57 N N 0.551 119.250 118.700 -0.001 0.000 2.381 57 N HA 0.049 4.718 4.740 -0.118 0.000 0.254 57 N C -0.362 175.148 175.510 -0.000 0.000 1.264 57 N CA -0.406 52.643 53.050 -0.002 0.000 0.942 57 N CB 0.363 38.849 38.487 -0.001 0.000 1.190 57 N HN 0.369 nan 8.380 nan 0.000 0.495 58 N N 0.400 119.099 118.700 -0.002 0.000 2.416 58 N HA 0.066 4.736 4.740 -0.118 0.000 0.267 58 N C -0.924 174.585 175.510 -0.001 0.000 1.294 58 N CA -0.332 52.718 53.050 -0.001 0.000 0.891 58 N CB 0.391 38.875 38.487 -0.004 0.000 1.238 58 N HN 0.469 nan 8.380 nan 0.000 0.508 59 K N 2.122 122.522 120.400 -0.001 0.000 2.159 59 K HA 0.299 4.548 4.320 -0.118 0.000 0.266 59 K C 0.063 176.663 176.600 0.001 0.000 0.975 59 K CA -0.657 55.627 56.287 -0.004 0.000 0.865 59 K CB 1.512 34.008 32.500 -0.007 0.000 1.087 59 K HN 0.269 nan 8.250 nan 0.000 0.446 60 I N 4.215 124.784 120.570 -0.002 0.000 2.308 60 I HA 0.089 4.189 4.170 -0.118 0.000 0.293 60 I C 0.695 176.810 176.117 -0.003 0.000 1.078 60 I CA -0.524 60.777 61.300 0.002 0.000 1.292 60 I CB 0.688 38.688 38.000 -0.000 0.000 1.423 60 I HN 0.651 nan 8.210 nan 0.000 0.493 61 L N 7.701 128.925 121.223 0.002 0.000 2.418 61 L HA 0.357 4.626 4.340 -0.118 0.000 0.218 61 L C 0.059 176.924 176.870 -0.007 0.000 1.125 61 L CA 1.130 55.968 54.840 -0.003 0.000 0.835 61 L CB 0.190 42.249 42.059 0.001 0.000 0.953 61 L HN 0.547 nan 8.230 nan 0.000 0.454 62 V N 0.776 120.689 119.914 -0.002 0.000 3.048 62 V HA 0.539 4.589 4.120 -0.118 0.000 0.303 62 V C -2.584 173.512 176.094 0.003 0.000 1.214 62 V CA -0.866 61.432 62.300 -0.003 0.000 0.984 62 V CB 2.596 34.421 31.823 0.003 0.000 1.054 62 V HN 0.083 nan 8.190 nan 0.000 0.430 63 P HA 0.407 nan 4.420 nan 0.000 0.290 63 P C -1.700 175.614 177.300 0.023 0.000 1.307 63 P CA -0.946 62.155 63.100 0.002 0.000 0.948 63 P CB 2.217 33.899 31.700 -0.030 0.000 1.312 64 K N 0.838 121.259 120.400 0.036 0.000 2.312 64 K HA 0.328 4.577 4.320 -0.118 0.000 0.287 64 K C -1.128 175.497 176.600 0.041 0.000 1.062 64 K CA -0.274 56.049 56.287 0.060 0.000 0.934 64 K CB 0.165 32.721 32.500 0.093 0.000 1.027 64 K HN 0.201 nan 8.250 nan 0.000 0.478 65 V N 4.260 124.202 119.914 0.047 0.000 2.380 65 V HA 0.139 4.188 4.120 -0.118 0.000 0.268 65 V C -0.371 175.794 176.094 0.118 0.000 1.008 65 V CA -0.533 61.788 62.300 0.035 0.000 0.823 65 V CB 0.844 32.663 31.823 -0.007 0.000 1.053 65 V HN 0.866 nan 8.190 nan 0.000 0.446 66 S N 2.848 118.643 115.700 0.157 0.000 2.704 66 S HA 0.727 5.126 4.470 -0.118 0.000 0.296 66 S C 0.838 175.592 174.600 0.257 0.000 1.138 66 S CA 0.112 58.507 58.200 0.325 0.000 0.875 66 S CB 2.138 65.391 63.200 0.089 0.000 1.151 66 S HN 0.710 nan 8.310 nan 0.000 0.500 67 G N 0.149 109.139 108.800 0.318 0.000 3.383 67 G HA2 0.381 4.270 3.960 -0.118 0.000 0.251 67 G HA3 0.381 4.270 3.960 -0.118 0.000 0.251 67 G C 0.198 175.161 174.900 0.105 0.000 1.203 67 G CA -0.183 45.054 45.100 0.229 0.000 0.852 67 G HN 0.600 nan 8.290 nan 0.000 0.531 68 L N -0.201 121.070 121.223 0.080 0.000 3.267 68 L HA 0.331 4.600 4.340 -0.118 0.000 0.289 68 L C 0.210 177.084 176.870 0.007 0.000 1.260 68 L CA -0.167 54.684 54.840 0.018 0.000 1.034 68 L CB 0.322 42.378 42.059 -0.005 0.000 1.413 68 L HN 0.134 nan 8.230 nan 0.000 0.594 69 Q N -0.688 119.130 119.800 0.029 0.000 2.342 69 Q HA 0.437 4.706 4.340 -0.118 0.000 0.267 69 Q C -1.353 174.670 176.000 0.038 0.000 1.038 69 Q CA -1.006 54.835 55.803 0.063 0.000 0.832 69 Q CB 1.832 30.617 28.738 0.078 0.000 1.323 69 Q HN -0.011 nan 8.270 nan 0.000 0.448 70 Y N 1.471 121.788 120.300 0.027 0.000 2.537 70 Y HA 0.054 4.532 4.550 -0.119 0.000 0.339 70 Y C 0.491 176.392 175.900 0.003 0.000 1.066 70 Y CA -0.018 58.098 58.100 0.027 0.000 1.357 70 Y CB 0.518 38.977 38.460 -0.002 0.000 1.175 70 Y HN 0.231 nan 8.280 nan 0.000 0.525 71 R N 3.693 124.238 120.500 0.076 0.000 2.272 71 R HA 0.211 4.480 4.340 -0.118 0.000 0.334 71 R C -1.084 175.098 176.300 -0.198 0.000 1.117 71 R CA -0.359 55.665 56.100 -0.127 0.000 0.966 71 R CB 0.280 30.455 30.300 -0.208 0.000 1.049 71 R HN 0.372 nan 8.270 nan 0.000 0.477 72 V N 6.128 125.936 119.914 -0.177 0.000 2.270 72 V HA 0.204 4.253 4.120 -0.118 0.000 0.263 72 V C 0.202 176.203 176.094 -0.155 0.000 1.066 72 V CA -0.560 61.684 62.300 -0.093 0.000 0.857 72 V CB -0.524 31.306 31.823 0.012 0.000 1.099 72 V HN 0.400 nan 8.190 nan 0.000 0.476 73 F N 2.711 122.661 119.950 -0.000 0.000 2.450 73 F HA 0.473 4.929 4.527 -0.117 0.000 0.339 73 F C 0.927 176.815 175.800 0.147 0.000 1.146 73 F CA -0.346 57.668 58.000 0.023 0.000 1.267 73 F CB 0.471 39.385 39.000 -0.142 0.000 1.178 73 F HN 0.280 nan 8.300 nan 0.000 0.585 74 R N 2.677 123.365 120.500 0.313 0.000 2.472 74 R HA 0.455 4.725 4.340 -0.118 0.000 0.294 74 R C -1.591 174.619 176.300 -0.149 0.000 1.243 74 R CA -0.777 55.443 56.100 0.200 0.000 1.023 74 R CB 0.382 30.859 30.300 0.295 0.000 1.157 74 R HN 0.535 nan 8.270 nan 0.000 0.530 75 I N 4.707 125.159 120.570 -0.197 0.000 2.452 75 I HA 0.094 4.193 4.170 -0.118 0.000 0.287 75 I C 0.312 176.158 176.117 -0.452 0.000 1.079 75 I CA 0.153 61.265 61.300 -0.313 0.000 1.387 75 I CB 0.404 38.196 38.000 -0.346 0.000 1.404 75 I HN 0.336 nan 8.210 nan 0.000 0.522 76 H N 7.443 126.425 119.070 -0.148 0.000 2.519 76 H HA 0.507 4.992 4.556 -0.118 0.000 0.316 76 H C -0.509 174.684 175.328 -0.226 0.000 1.065 76 H CA -0.535 55.417 56.048 -0.159 0.000 1.264 76 H CB 1.184 30.893 29.762 -0.087 0.000 1.413 76 H HN 0.392 nan 8.280 nan 0.000 0.465 77 L N 5.734 126.851 121.223 -0.177 0.000 2.329 77 L HA 0.328 4.598 4.340 -0.118 0.000 0.279 77 L C -2.081 174.537 176.870 -0.421 0.000 1.014 77 L CA -2.170 52.431 54.840 -0.399 0.000 0.814 77 L CB 1.914 43.647 42.059 -0.542 0.000 1.257 77 L HN 0.382 nan 8.230 nan 0.000 0.424 78 P HA -0.032 nan 4.420 nan 0.000 0.266 78 P C -0.694 176.493 177.300 -0.188 0.000 1.215 78 P CA -0.201 62.611 63.100 -0.481 0.000 0.763 78 P CB 0.452 31.700 31.700 -0.754 0.000 0.806 79 D N 5.896 126.294 120.400 -0.005 0.000 2.772 79 D HA -0.106 4.464 4.640 -0.118 0.000 0.227 79 D C -0.858 175.576 176.300 0.224 0.000 1.114 79 D CA -0.692 53.391 54.000 0.139 0.000 0.832 79 D CB 0.515 41.388 40.800 0.121 0.000 1.154 79 D HN 0.274 nan 8.370 nan 0.000 0.514 80 P HA -0.118 nan 4.420 nan 0.000 0.220 80 P C 0.484 177.979 177.300 0.325 0.000 1.152 80 P CA 0.700 63.972 63.100 0.287 0.000 0.812 80 P CB 0.250 31.776 31.700 -0.291 0.000 0.792 81 N N 0.384 119.220 118.700 0.227 0.000 2.609 81 N HA -0.070 4.600 4.740 -0.118 0.000 0.190 81 N C 1.116 176.753 175.510 0.212 0.000 1.157 81 N CA 0.881 54.056 53.050 0.209 0.000 0.918 81 N CB -0.070 38.569 38.487 0.254 0.000 0.978 81 N HN 0.432 nan 8.380 nan 0.000 0.448 82 K N -1.148 119.373 120.400 0.202 0.000 2.562 82 K HA 0.093 4.342 4.320 -0.118 0.000 0.218 82 K C -0.019 176.631 176.600 0.084 0.000 1.374 82 K CA -0.488 55.880 56.287 0.135 0.000 0.996 82 K CB 0.576 33.135 32.500 0.097 0.000 1.127 82 K HN -0.079 nan 8.250 nan 0.000 0.603 83 F N 2.593 122.477 119.950 -0.110 0.000 2.626 83 F HA 0.121 4.577 4.527 -0.117 0.000 0.354 83 F C 1.112 176.677 175.800 -0.392 0.000 1.168 83 F CA -0.017 57.765 58.000 -0.364 0.000 1.368 83 F CB 0.582 39.168 39.000 -0.690 0.000 1.092 83 F HN 0.069 nan 8.300 nan 0.000 0.612 84 G N 6.298 114.178 108.800 -1.534 0.000 3.003 84 G HA2 0.149 4.038 3.960 -0.118 0.000 0.266 84 G HA3 0.149 4.038 3.960 -0.118 0.000 0.266 84 G C -0.642 173.615 174.900 -1.071 0.000 0.755 84 G CA -0.453 44.009 45.100 -1.063 0.000 2.061 84 G HN 0.446 nan 8.290 nan 0.000 0.599 85 F N 1.502 121.202 119.950 -0.417 0.000 2.412 85 F HA 0.232 4.688 4.527 -0.118 0.000 0.348 85 F C -0.111 175.702 175.800 0.022 0.000 1.102 85 F CA -2.052 55.913 58.000 -0.059 0.000 1.196 85 F CB 1.558 40.716 39.000 0.264 0.000 1.144 85 F HN 0.235 nan 8.300 nan 0.000 0.541 86 P HA -0.136 nan 4.420 nan 0.000 0.234 86 P C -0.529 176.893 177.300 0.203 0.000 1.162 86 P CA 1.167 64.392 63.100 0.209 0.000 0.759 86 P CB 0.169 32.003 31.700 0.223 0.000 0.813 87 D N -1.591 118.969 120.400 0.268 0.000 2.622 87 D HA 0.274 4.844 4.640 -0.118 0.000 0.255 87 D C -0.440 175.895 176.300 0.059 0.000 1.246 87 D CA -0.361 53.745 54.000 0.176 0.000 0.795 87 D CB 0.889 41.839 40.800 0.250 0.000 1.369 87 D HN -0.154 nan 8.370 nan 0.000 0.425 88 T N -1.713 112.709 114.554 -0.219 0.000 3.769 88 T HA 0.183 4.463 4.350 -0.118 0.000 0.317 88 T C 0.890 175.216 174.700 -0.624 0.000 0.931 88 T CA 0.378 62.126 62.100 -0.587 0.000 1.005 88 T CB -0.744 68.011 68.868 -0.189 0.000 1.202 88 T HN 0.280 nan 8.240 nan 0.000 0.501 89 S N 1.021 116.436 115.700 -0.475 0.000 2.501 89 S HA 0.074 4.473 4.470 -0.118 0.000 0.220 89 S C 1.667 176.130 174.600 -0.229 0.000 0.997 89 S CA 0.074 58.104 58.200 -0.284 0.000 0.919 89 S CB -1.001 62.133 63.200 -0.111 0.000 0.778 89 S HN 0.589 nan 8.310 nan 0.000 0.523 90 F N 1.737 121.704 119.950 0.028 0.000 2.502 90 F HA 0.300 4.756 4.527 -0.118 0.000 0.298 90 F C 0.631 176.486 175.800 0.091 0.000 1.111 90 F CA -1.252 56.760 58.000 0.020 0.000 1.445 90 F CB -1.233 37.751 39.000 -0.028 0.000 1.081 90 F HN 0.434 nan 8.300 nan 0.000 0.558 91 Y N 0.011 120.193 120.300 -0.195 0.000 2.609 91 Y HA 0.585 5.065 4.550 -0.118 0.000 0.342 91 Y C -1.175 174.622 175.900 -0.171 0.000 1.058 91 Y CA -2.120 55.940 58.100 -0.066 0.000 1.055 91 Y CB 0.983 39.492 38.460 0.082 0.000 1.292 91 Y HN -0.114 nan 8.280 nan 0.000 0.476 92 N N 3.749 122.119 118.700 -0.551 0.000 2.485 92 N HA 0.395 5.064 4.740 -0.118 0.000 0.243 92 N C -2.301 172.775 175.510 -0.723 0.000 0.987 92 N CA -2.765 49.915 53.050 -0.616 0.000 0.940 92 N CB 1.255 39.577 38.487 -0.275 0.000 1.122 92 N HN 0.422 nan 8.380 nan 0.000 0.509 93 P HA -0.040 nan 4.420 nan 0.000 0.261 93 P C -0.617 176.580 177.300 -0.172 0.000 1.277 93 P CA 0.955 63.802 63.100 -0.421 0.000 0.748 93 P CB 0.344 31.885 31.700 -0.264 0.000 1.062 94 D N -2.123 118.171 120.400 -0.176 0.000 2.680 94 D HA -0.015 4.555 4.640 -0.118 0.000 0.295 94 D C 1.684 177.928 176.300 -0.092 0.000 1.097 94 D CA 1.171 55.106 54.000 -0.110 0.000 0.952 94 D CB -0.282 40.456 40.800 -0.104 0.000 1.491 94 D HN 0.175 nan 8.370 nan 0.000 0.486 95 T N -0.597 113.897 114.554 -0.101 0.000 3.046 95 T HA 0.066 4.346 4.350 -0.118 0.000 0.242 95 T C 1.109 175.765 174.700 -0.074 0.000 1.018 95 T CA -0.030 62.025 62.100 -0.074 0.000 1.131 95 T CB 0.105 68.937 68.868 -0.059 0.000 0.904 95 T HN 0.117 nan 8.240 nan 0.000 0.459 96 Q N 1.035 120.803 119.800 -0.054 0.000 2.235 96 Q HA 0.572 4.841 4.340 -0.118 0.000 0.256 96 Q C -0.891 175.127 176.000 0.030 0.000 0.951 96 Q CA -1.053 54.743 55.803 -0.012 0.000 0.890 96 Q CB 1.663 30.444 28.738 0.072 0.000 1.279 96 Q HN 0.099 nan 8.270 nan 0.000 0.444 97 R N 2.155 122.566 120.500 -0.148 0.000 2.562 97 R HA 0.478 4.748 4.340 -0.118 0.000 0.298 97 R C -0.301 175.925 176.300 -0.123 0.000 0.961 97 R CA -0.826 55.121 56.100 -0.256 0.000 0.881 97 R CB 1.521 31.211 30.300 -1.016 0.000 1.159 97 R HN 0.661 nan 8.270 nan 0.000 0.450 98 L N 2.120 123.271 121.223 -0.120 0.000 2.452 98 L HA 0.398 4.668 4.340 -0.118 0.000 0.267 98 L C 0.066 177.024 176.870 0.146 0.000 1.188 98 L CA -0.306 54.469 54.840 -0.108 0.000 0.821 98 L CB 0.590 42.466 42.059 -0.306 0.000 1.102 98 L HN 0.202 nan 8.230 nan 0.000 0.470 99 V N 0.443 120.346 119.914 -0.017 0.000 2.969 99 V HA 0.287 4.336 4.120 -0.118 0.000 0.304 99 V C -1.068 174.936 176.094 -0.150 0.000 1.192 99 V CA -0.783 61.570 62.300 0.087 0.000 0.962 99 V CB 2.179 34.159 31.823 0.262 0.000 1.045 99 V HN 0.628 nan 8.190 nan 0.000 0.428 100 W N 2.187 123.502 121.300 0.025 0.000 2.237 100 W HA 0.705 5.295 4.660 -0.118 0.000 0.335 100 W C 0.404 176.936 176.519 0.022 0.000 1.230 100 W CA 0.258 57.620 57.345 0.028 0.000 1.253 100 W CB 1.346 30.776 29.460 -0.050 0.000 1.129 100 W HN 0.742 nan 8.180 nan 0.000 0.590 101 A N 1.834 124.862 122.820 0.348 0.000 2.386 101 A HA 0.726 4.975 4.320 -0.118 0.000 0.308 101 A C -1.576 176.246 177.584 0.396 0.000 1.128 101 A CA -0.630 51.550 52.037 0.237 0.000 0.789 101 A CB 1.305 20.345 19.000 0.067 0.000 1.325 101 A HN 0.692 nan 8.150 nan 0.000 0.437 102 C N 1.087 120.479 119.300 0.154 0.000 2.379 102 C HA 0.655 5.045 4.460 -0.118 0.000 0.323 102 C C 1.136 176.035 174.990 -0.152 0.000 1.262 102 C CA 0.273 59.287 59.018 -0.005 0.000 1.581 102 C CB 0.411 28.181 27.740 0.050 0.000 2.221 102 C HN 1.204 nan 8.230 nan 0.000 0.497 103 V N 2.992 122.765 119.914 -0.234 0.000 3.497 103 V HA 0.553 4.602 4.120 -0.118 0.000 0.272 103 V C 0.616 176.597 176.094 -0.188 0.000 1.474 103 V CA 0.706 62.872 62.300 -0.223 0.000 1.025 103 V CB -0.134 31.521 31.823 -0.280 0.000 0.820 103 V HN 0.976 nan 8.190 nan 0.000 0.437 104 G N -0.008 108.590 108.800 -0.337 0.000 2.687 104 G HA2 0.647 4.536 3.960 -0.118 0.000 0.301 104 G HA3 0.647 4.536 3.960 -0.118 0.000 0.301 104 G C -1.733 172.854 174.900 -0.521 0.000 1.416 104 G CA -0.525 44.404 45.100 -0.285 0.000 1.005 104 G HN 0.353 nan 8.290 nan 0.000 0.509 105 V N 1.426 120.972 119.914 -0.614 0.000 2.711 105 V HA 0.516 4.565 4.120 -0.118 0.000 0.304 105 V C -0.833 174.761 176.094 -0.835 0.000 1.097 105 V CA -0.757 61.096 62.300 -0.745 0.000 0.906 105 V CB 2.100 33.654 31.823 -0.450 0.000 1.015 105 V HN 0.857 nan 8.190 nan 0.000 0.427 106 E N 3.489 123.170 120.200 -0.864 0.000 2.220 106 E HA 0.507 4.786 4.350 -0.118 0.000 0.256 106 E C -1.506 174.736 176.600 -0.596 0.000 0.881 106 E CA -0.471 55.423 56.400 -0.842 0.000 0.766 106 E CB 2.078 31.386 29.700 -0.652 0.000 1.187 106 E HN 0.475 nan 8.360 nan 0.000 0.419 107 V N 4.201 123.887 119.914 -0.380 0.000 2.387 107 V HA 0.295 4.344 4.120 -0.118 0.000 0.260 107 V C 0.770 176.852 176.094 -0.020 0.000 1.054 107 V CA -0.084 62.178 62.300 -0.063 0.000 0.967 107 V CB 0.863 32.898 31.823 0.354 0.000 1.036 107 V HN 0.698 nan 8.190 nan 0.000 0.481 108 G N 6.124 114.856 108.800 -0.113 0.000 2.370 108 G HA2 0.507 4.396 3.960 -0.118 0.000 0.272 108 G HA3 0.507 4.396 3.960 -0.118 0.000 0.272 108 G C -0.195 174.638 174.900 -0.111 0.000 1.208 108 G CA -0.559 44.482 45.100 -0.098 0.000 0.856 108 G HN 0.515 nan 8.290 nan 0.000 0.500 109 R N 1.141 121.569 120.500 -0.119 0.000 2.711 109 R HA 0.584 4.853 4.340 -0.118 0.000 0.284 109 R C 0.067 176.271 176.300 -0.159 0.000 0.968 109 R CA -0.765 55.185 56.100 -0.250 0.000 0.924 109 R CB 2.426 32.550 30.300 -0.293 0.000 1.162 109 R HN 0.606 nan 8.270 nan 0.000 0.465 110 G N 1.653 110.345 108.800 -0.179 0.000 4.885 110 G HA2 0.137 4.026 3.960 -0.118 0.000 0.263 110 G HA3 0.137 4.026 3.960 -0.118 0.000 0.263 110 G C -0.438 174.408 174.900 -0.089 0.000 1.168 110 G CA -0.156 44.882 45.100 -0.103 0.000 0.906 110 G HN 0.164 nan 8.290 nan 0.000 0.575 111 Q N 1.140 120.883 119.800 -0.095 0.000 2.394 111 Q HA 0.462 4.731 4.340 -0.118 0.000 0.273 111 Q C -2.534 173.445 176.000 -0.035 0.000 1.089 111 Q CA -1.913 53.854 55.803 -0.060 0.000 0.812 111 Q CB 3.048 31.734 28.738 -0.086 0.000 1.353 111 Q HN 0.203 nan 8.270 nan 0.000 0.438 112 P HA 0.098 nan 4.420 nan 0.000 0.269 112 P C -0.488 176.816 177.300 0.007 0.000 1.215 112 P CA -0.390 62.708 63.100 -0.002 0.000 0.780 112 P CB 0.725 32.427 31.700 0.003 0.000 0.898 113 L N 1.664 122.894 121.223 0.012 0.000 2.417 113 L HA 0.651 4.920 4.340 -0.118 0.000 0.268 113 L C 1.218 178.099 176.870 0.019 0.000 1.158 113 L CA 1.109 55.960 54.840 0.020 0.000 0.819 113 L CB 0.494 42.567 42.059 0.024 0.000 1.112 113 L HN 0.781 nan 8.230 nan 0.000 0.458 114 G N 0.769 109.583 108.800 0.023 0.000 2.495 114 G HA2 0.555 4.444 3.960 -0.118 0.000 0.294 114 G HA3 0.555 4.444 3.960 -0.118 0.000 0.294 114 G C -1.626 173.281 174.900 0.012 0.000 1.397 114 G CA -0.174 44.935 45.100 0.015 0.000 0.790 114 G HN 0.596 nan 8.290 nan 0.000 0.486 115 V N -1.688 118.226 119.914 0.000 0.000 2.732 115 V HA 0.978 5.027 4.120 -0.118 0.000 0.310 115 V C 0.532 176.595 176.094 -0.052 0.000 1.053 115 V CA -0.205 62.089 62.300 -0.011 0.000 0.957 115 V CB 1.442 33.266 31.823 0.001 0.000 1.018 115 V HN 1.572 nan 8.190 nan 0.000 0.452 116 G N 2.522 111.281 108.800 -0.069 0.000 2.461 116 G HA2 0.655 4.544 3.960 -0.118 0.000 0.323 116 G HA3 0.655 4.544 3.960 -0.118 0.000 0.323 116 G C -1.057 173.778 174.900 -0.108 0.000 1.229 116 G CA -0.774 44.246 45.100 -0.133 0.000 0.941 116 G HN 0.972 nan 8.290 nan 0.000 0.477 117 I N 1.822 122.333 120.570 -0.099 0.000 2.365 117 I HA 0.505 4.604 4.170 -0.118 0.000 0.291 117 I C -0.033 176.068 176.117 -0.028 0.000 1.004 117 I CA -0.216 61.039 61.300 -0.075 0.000 1.311 117 I CB 1.399 39.384 38.000 -0.026 0.000 1.401 117 I HN 0.385 nan 8.210 nan 0.000 0.491 118 S N 3.921 119.557 115.700 -0.106 0.000 2.677 118 S HA 0.976 5.375 4.470 -0.118 0.000 0.304 118 S C -0.232 174.463 174.600 0.157 0.000 1.108 118 S CA -0.471 57.844 58.200 0.191 0.000 0.944 118 S CB 1.981 65.172 63.200 -0.015 0.000 1.127 118 S HN 0.931 nan 8.310 nan 0.000 0.511 119 G N 0.216 109.159 108.800 0.239 0.000 2.495 119 G HA2 0.484 4.374 3.960 -0.118 0.000 0.294 119 G HA3 0.484 4.374 3.960 -0.118 0.000 0.294 119 G C -2.341 172.629 174.900 0.117 0.000 1.397 119 G CA -0.477 44.701 45.100 0.130 0.000 0.790 119 G HN 0.626 nan 8.290 nan 0.000 0.486 120 H N 0.343 119.425 119.070 0.021 0.000 2.934 120 H HA 0.446 4.957 4.556 -0.075 0.000 0.340 120 H C -2.160 173.148 175.328 -0.033 0.000 1.008 120 H CA -1.631 54.410 56.048 -0.011 0.000 1.317 120 H CB 3.012 32.773 29.762 -0.003 0.000 1.670 120 H HN 0.160 nan 8.280 nan 0.000 0.516 121 P HA 0.019 nan 4.420 nan 0.000 0.226 121 P C 0.235 177.648 177.300 0.189 0.000 1.153 121 P CA 0.884 64.065 63.100 0.135 0.000 0.777 121 P CB 0.393 32.111 31.700 0.030 0.000 0.794 122 L N -0.666 120.762 121.223 0.341 0.000 2.732 122 L HA 0.291 4.560 4.340 -0.118 0.000 0.246 122 L C -0.265 176.366 176.870 -0.398 0.000 1.407 122 L CA -0.950 53.845 54.840 -0.076 0.000 0.861 122 L CB 0.578 42.602 42.059 -0.058 0.000 1.161 122 L HN -0.111 nan 8.230 nan 0.000 0.510 123 L N 1.195 122.263 121.223 -0.259 0.000 2.367 123 L HA 0.274 4.543 4.340 -0.118 0.000 0.275 123 L C 0.738 177.486 176.870 -0.205 0.000 1.129 123 L CA 0.327 55.003 54.840 -0.274 0.000 0.839 123 L CB 0.636 42.666 42.059 -0.048 0.000 1.133 123 L HN 0.242 nan 8.230 nan 0.000 0.453 124 N N 5.229 123.784 118.700 -0.241 0.000 2.543 124 N HA 0.004 4.674 4.740 -0.118 0.000 0.289 124 N C -0.956 174.530 175.510 -0.039 0.000 1.223 124 N CA 0.301 53.249 53.050 -0.170 0.000 1.080 124 N CB -0.365 37.991 38.487 -0.218 0.000 1.450 124 N HN 0.568 nan 8.380 nan 0.000 0.501 125 K N 3.738 124.114 120.400 -0.041 0.000 2.427 125 K HA 0.185 4.434 4.320 -0.118 0.000 0.252 125 K C -0.310 176.224 176.600 -0.110 0.000 0.931 125 K CA -0.607 55.675 56.287 -0.007 0.000 0.793 125 K CB 1.578 33.955 32.500 -0.204 0.000 1.211 125 K HN 0.217 nan 8.250 nan 0.000 0.426 126 L N 2.565 123.731 121.223 -0.094 0.000 2.292 126 L HA 0.298 4.567 4.340 -0.118 0.000 0.196 126 L C -0.355 176.430 176.870 -0.141 0.000 1.246 126 L CA 1.548 56.331 54.840 -0.094 0.000 0.864 126 L CB -0.201 41.823 42.059 -0.059 0.000 1.044 126 L HN 0.924 nan 8.230 nan 0.000 0.504 127 D N -2.038 118.286 120.400 -0.128 0.000 2.583 127 D HA 0.256 4.825 4.640 -0.118 0.000 0.248 127 D C -1.476 174.793 176.300 -0.052 0.000 1.209 127 D CA -0.635 53.295 54.000 -0.117 0.000 0.848 127 D CB 0.474 41.233 40.800 -0.068 0.000 1.431 127 D HN 0.119 nan 8.370 nan 0.000 0.436 128 D N -0.894 119.501 120.400 -0.008 0.000 2.371 128 D HA 0.247 4.816 4.640 -0.118 0.000 0.256 128 D C 0.745 177.116 176.300 0.119 0.000 1.193 128 D CA -0.133 53.955 54.000 0.147 0.000 0.881 128 D CB 0.953 41.849 40.800 0.159 0.000 1.143 128 D HN 0.371 nan 8.370 nan 0.000 0.473 129 T N 0.702 115.348 114.554 0.153 0.000 3.086 129 T HA -0.003 4.277 4.350 -0.118 0.000 0.250 129 T C 1.419 176.152 174.700 0.055 0.000 1.074 129 T CA -0.112 62.051 62.100 0.106 0.000 0.988 129 T CB -0.085 68.903 68.868 0.200 0.000 0.988 129 T HN 0.620 nan 8.240 nan 0.000 0.530 130 E N 2.140 122.379 120.200 0.066 0.000 2.267 130 E HA -0.172 4.107 4.350 -0.118 0.000 0.197 130 E C 0.295 176.895 176.600 -0.001 0.000 0.998 130 E CA 0.700 57.109 56.400 0.016 0.000 0.830 130 E CB 0.113 29.828 29.700 0.025 0.000 0.751 130 E HN 0.536 nan 8.360 nan 0.000 0.491 131 N N -1.415 117.290 118.700 0.009 0.000 5.647 131 N HA 0.172 4.841 4.740 -0.118 0.000 0.142 131 N C -1.897 173.615 175.510 0.003 0.000 0.992 131 N CA 0.326 53.375 53.050 -0.001 0.000 1.197 131 N CB 0.637 39.126 38.487 0.002 0.000 1.481 131 N HN 0.118 nan 8.380 nan 0.000 1.014 132 A N 1.482 124.295 122.820 -0.012 0.000 2.437 132 A HA 0.824 5.073 4.320 -0.118 0.000 0.292 132 A C 0.527 178.104 177.584 -0.012 0.000 1.173 132 A CA 0.156 52.183 52.037 -0.018 0.000 0.785 132 A CB 1.049 20.018 19.000 -0.052 0.000 1.351 132 A HN 1.126 nan 8.150 nan 0.000 0.431 133 S N -1.560 114.136 115.700 -0.006 0.000 2.589 133 S HA 0.630 5.029 4.470 -0.118 0.000 0.235 133 S C 0.257 174.865 174.600 0.013 0.000 1.051 133 S CA 0.644 58.846 58.200 0.004 0.000 0.978 133 S CB 0.336 63.541 63.200 0.008 0.000 0.929 133 S HN 2.313 nan 8.310 nan 0.000 0.523 134 A N 0.425 123.254 122.820 0.015 0.000 2.590 134 A HA 0.556 4.805 4.320 -0.118 0.000 0.296 134 A C -1.519 176.104 177.584 0.064 0.000 1.050 134 A CA -0.801 51.265 52.037 0.049 0.000 0.697 134 A CB -0.051 18.981 19.000 0.053 0.000 1.277 134 A HN 0.309 nan 8.150 nan 0.000 0.411 135 Y N 1.827 122.129 120.300 0.003 0.000 2.721 135 Y HA 0.274 4.751 4.550 -0.121 0.000 0.329 135 Y C 1.150 177.047 175.900 -0.005 0.000 1.211 135 Y CA 1.216 59.316 58.100 -0.000 0.000 1.512 135 Y CB 0.466 38.925 38.460 -0.002 0.000 1.249 135 Y HN 1.047 nan 8.280 nan 0.000 0.549 136 A N 5.040 127.994 122.820 0.224 0.000 2.531 136 A HA 0.454 4.703 4.320 -0.118 0.000 0.236 136 A C 0.008 177.695 177.584 0.173 0.000 1.062 136 A CA -0.039 52.085 52.037 0.145 0.000 0.760 136 A CB -0.218 18.815 19.000 0.055 0.000 0.995 136 A HN 0.955 nan 8.150 nan 0.000 0.501 137 A N 3.302 126.169 122.820 0.080 0.000 2.363 137 A HA 0.480 4.729 4.320 -0.118 0.000 0.270 137 A C 0.571 178.174 177.584 0.031 0.000 1.121 137 A CA -0.585 51.480 52.037 0.046 0.000 0.800 137 A CB -0.224 18.789 19.000 0.021 0.000 1.052 137 A HN 0.943 nan 8.150 nan 0.000 0.493 138 N N 0.157 118.867 118.700 0.017 0.000 2.178 138 N HA 0.220 4.889 4.740 -0.118 0.000 0.220 138 N C 0.124 175.632 175.510 -0.003 0.000 1.292 138 N CA 1.385 54.438 53.050 0.006 0.000 0.871 138 N CB 0.184 38.666 38.487 -0.008 0.000 1.085 138 N HN 0.853 nan 8.380 nan 0.000 0.438 139 A N 0.096 122.909 122.820 -0.011 0.000 2.260 139 A HA 0.617 4.866 4.320 -0.118 0.000 0.314 139 A C 1.195 178.766 177.584 -0.022 0.000 1.257 139 A CA -0.237 51.787 52.037 -0.020 0.000 0.871 139 A CB 0.205 19.188 19.000 -0.028 0.000 1.166 139 A HN 0.640 nan 8.150 nan 0.000 0.522 140 G N 1.144 109.930 108.800 -0.023 0.000 2.041 140 G HA2 0.213 4.103 3.960 -0.118 0.000 0.187 140 G HA3 0.213 4.103 3.960 -0.118 0.000 0.187 140 G C 0.229 175.114 174.900 -0.026 0.000 1.497 140 G CA 1.226 46.312 45.100 -0.023 0.000 1.012 140 G HN 1.061 nan 8.290 nan 0.000 0.383 141 V N -0.140 119.757 119.914 -0.028 0.000 2.962 141 V HA 0.471 4.520 4.120 -0.118 0.000 0.313 141 V C -0.369 175.703 176.094 -0.036 0.000 1.099 141 V CA 0.005 62.286 62.300 -0.031 0.000 0.971 141 V CB 1.777 33.583 31.823 -0.028 0.000 1.028 141 V HN 0.806 nan 8.190 nan 0.000 0.430 142 D N 2.561 122.936 120.400 -0.042 0.000 2.956 142 D HA -0.160 4.410 4.640 -0.118 0.000 0.240 142 D C 0.392 176.660 176.300 -0.053 0.000 1.141 142 D CA 0.614 54.584 54.000 -0.049 0.000 0.820 142 D CB -0.603 40.172 40.800 -0.043 0.000 0.988 142 D HN 0.760 nan 8.370 nan 0.000 0.417 143 N N 0.672 119.337 118.700 -0.059 0.000 2.276 143 N HA 0.064 4.734 4.740 -0.118 0.000 0.212 143 N C 0.234 175.697 175.510 -0.079 0.000 1.127 143 N CA -0.271 52.741 53.050 -0.063 0.000 0.834 143 N CB 0.325 38.775 38.487 -0.062 0.000 1.014 143 N HN 0.338 nan 8.380 nan 0.000 0.491 144 R N 1.487 121.937 120.500 -0.084 0.000 2.705 144 R HA -0.007 4.262 4.340 -0.118 0.000 0.264 144 R C 0.039 176.285 176.300 -0.090 0.000 0.988 144 R CA 0.700 56.739 56.100 -0.102 0.000 1.103 144 R CB 0.085 30.316 30.300 -0.115 0.000 0.950 144 R HN 0.371 nan 8.270 nan 0.000 0.427 145 E N 0.392 120.535 120.200 -0.095 0.000 2.430 145 E HA 0.160 4.439 4.350 -0.118 0.000 0.279 145 E C -1.346 175.225 176.600 -0.050 0.000 1.003 145 E CA -0.935 55.419 56.400 -0.077 0.000 0.801 145 E CB 1.617 31.255 29.700 -0.104 0.000 1.313 145 E HN 0.505 nan 8.360 nan 0.000 0.459 146 C N 2.731 122.014 119.300 -0.028 0.000 2.322 146 C HA 0.571 4.961 4.460 -0.118 0.000 0.343 146 C C -0.149 174.842 174.990 0.002 0.000 1.190 146 C CA -0.037 58.982 59.018 0.002 0.000 1.704 146 C CB -2.037 25.701 27.740 -0.003 0.000 2.293 146 C HN 0.491 nan 8.230 nan 0.000 0.523 147 I N 4.979 125.571 120.570 0.035 0.000 3.042 147 I HA 0.633 4.732 4.170 -0.118 0.000 0.310 147 I C -0.027 176.145 176.117 0.091 0.000 1.117 147 I CA -0.125 61.211 61.300 0.058 0.000 1.003 147 I CB 2.727 40.784 38.000 0.095 0.000 1.228 147 I HN 0.699 nan 8.210 nan 0.000 0.443 148 S N 3.623 119.374 115.700 0.084 0.000 2.671 148 S HA 0.836 5.235 4.470 -0.118 0.000 0.277 148 S C -0.752 173.870 174.600 0.035 0.000 1.165 148 S CA -0.849 57.392 58.200 0.069 0.000 0.822 148 S CB 2.424 65.651 63.200 0.044 0.000 1.150 148 S HN 0.677 nan 8.310 nan 0.000 0.479 149 M N -0.429 119.144 119.600 -0.045 0.000 3.557 149 M HA 0.602 5.011 4.480 -0.118 0.000 0.301 149 M C -2.285 173.897 176.300 -0.196 0.000 1.451 149 M CA -0.665 54.579 55.300 -0.093 0.000 0.816 149 M CB 1.093 33.643 32.600 -0.083 0.000 1.848 149 M HN 0.687 nan 8.290 nan 0.000 0.456 150 D N 0.893 121.180 120.400 -0.187 0.000 2.412 150 D HA 0.355 4.924 4.640 -0.118 0.000 0.276 150 D C -0.769 175.467 176.300 -0.107 0.000 1.196 150 D CA -0.249 53.658 54.000 -0.154 0.000 0.905 150 D CB -0.371 40.388 40.800 -0.070 0.000 1.081 150 D HN 0.600 nan 8.370 nan 0.000 0.502 151 Y N 1.493 121.763 120.300 -0.051 0.000 3.133 151 Y HA -0.290 4.186 4.550 -0.123 0.000 0.351 151 Y C 1.694 177.554 175.900 -0.067 0.000 1.271 151 Y CA -0.021 58.031 58.100 -0.080 0.000 1.471 151 Y CB 0.594 39.036 38.460 -0.030 0.000 1.282 151 Y HN 0.299 nan 8.280 nan 0.000 0.656 152 K N 2.841 123.317 120.400 0.125 0.000 2.491 152 K HA -0.085 4.165 4.320 -0.118 0.000 0.279 152 K C -0.582 176.068 176.600 0.083 0.000 1.026 152 K CA -0.098 56.226 56.287 0.061 0.000 1.070 152 K CB 0.370 32.879 32.500 0.016 0.000 0.887 152 K HN 0.562 nan 8.250 nan 0.000 0.481 153 Q N 2.625 122.475 119.800 0.083 0.000 2.286 153 Q HA 0.060 4.329 4.340 -0.118 0.000 0.267 153 Q C -0.915 175.137 176.000 0.087 0.000 1.028 153 Q CA 0.297 56.151 55.803 0.086 0.000 0.901 153 Q CB 0.878 29.667 28.738 0.085 0.000 1.183 153 Q HN 0.707 nan 8.270 nan 0.000 0.392 154 T N 4.217 118.824 114.554 0.090 0.000 2.890 154 T HA 0.245 4.524 4.350 -0.118 0.000 0.295 154 T C -0.888 173.885 174.700 0.122 0.000 0.993 154 T CA -0.566 61.594 62.100 0.100 0.000 0.979 154 T CB 1.316 70.233 68.868 0.082 0.000 0.967 154 T HN 0.497 nan 8.240 nan 0.000 0.441 155 Q N 3.148 123.035 119.800 0.144 0.000 2.368 155 Q HA 0.656 4.925 4.340 -0.118 0.000 0.263 155 Q C -1.187 174.916 176.000 0.170 0.000 1.009 155 Q CA -0.886 55.049 55.803 0.220 0.000 0.818 155 Q CB 0.772 29.612 28.738 0.170 0.000 1.239 155 Q HN 0.662 nan 8.270 nan 0.000 0.464 156 L N 1.161 122.542 121.223 0.263 0.000 2.409 156 L HA 0.874 5.144 4.340 -0.118 0.000 0.262 156 L C -1.508 175.547 176.870 0.309 0.000 0.992 156 L CA -0.830 54.126 54.840 0.192 0.000 0.817 156 L CB 1.949 44.112 42.059 0.174 0.000 1.350 156 L HN 0.615 nan 8.230 nan 0.000 0.411 157 C N 3.950 123.312 119.300 0.103 0.000 2.547 157 C HA 0.881 5.270 4.460 -0.118 0.000 0.313 157 C C -1.017 174.001 174.990 0.046 0.000 1.191 157 C CA -0.489 58.633 59.018 0.173 0.000 1.474 157 C CB 0.667 28.524 27.740 0.195 0.000 2.081 157 C HN 0.973 nan 8.230 nan 0.000 0.476 158 L N 5.254 126.545 121.223 0.114 0.000 2.371 158 L HA 0.750 5.019 4.340 -0.118 0.000 0.262 158 L C -0.720 176.216 176.870 0.109 0.000 1.006 158 L CA -0.789 54.090 54.840 0.066 0.000 0.818 158 L CB 2.090 44.177 42.059 0.047 0.000 1.354 158 L HN 0.643 nan 8.230 nan 0.000 0.415 159 I N 0.711 121.321 120.570 0.067 0.000 2.680 159 I HA 0.698 4.798 4.170 -0.118 0.000 0.291 159 I C -0.298 175.574 176.117 -0.407 0.000 1.244 159 I CA -0.354 60.991 61.300 0.076 0.000 1.042 159 I CB 2.342 40.565 38.000 0.372 0.000 1.277 159 I HN 0.729 nan 8.210 nan 0.000 0.423 160 G N 2.364 110.947 108.800 -0.363 0.000 2.495 160 G HA2 0.406 4.295 3.960 -0.118 0.000 0.294 160 G HA3 0.406 4.295 3.960 -0.118 0.000 0.294 160 G C -0.065 174.773 174.900 -0.103 0.000 1.397 160 G CA -0.065 44.697 45.100 -0.562 0.000 0.790 160 G HN 0.746 nan 8.290 nan 0.000 0.486 161 C N -1.673 117.610 119.300 -0.029 0.000 2.820 161 C HA 0.530 4.919 4.460 -0.118 0.000 0.323 161 C C 0.618 175.568 174.990 -0.067 0.000 1.279 161 C CA -0.272 58.760 59.018 0.023 0.000 1.790 161 C CB -0.514 27.320 27.740 0.157 0.000 2.328 161 C HN 0.388 nan 8.230 nan 0.000 0.579 162 K N 2.105 122.544 120.400 0.065 0.000 2.132 162 K HA 0.546 4.795 4.320 -0.118 0.000 0.241 162 K C -2.774 174.113 176.600 0.478 0.000 1.000 162 K CA -2.449 53.927 56.287 0.148 0.000 0.911 162 K CB 0.076 32.611 32.500 0.058 0.000 1.093 162 K HN 0.109 nan 8.250 nan 0.000 0.460 163 P HA 0.157 nan 4.420 nan 0.000 0.275 163 P C -2.409 174.730 177.300 -0.267 0.000 1.227 163 P CA -1.170 61.685 63.100 -0.408 0.000 0.781 163 P CB -0.027 31.370 31.700 -0.504 0.000 0.906 164 P HA 0.260 nan 4.420 nan 0.000 0.271 164 P C -0.351 176.808 177.300 -0.235 0.000 1.218 164 P CA 0.225 63.185 63.100 -0.234 0.000 0.780 164 P CB 0.743 32.312 31.700 -0.219 0.000 0.901 165 I N 1.500 121.941 120.570 -0.215 0.000 2.410 165 I HA 0.384 4.484 4.170 -0.118 0.000 0.286 165 I C 0.862 176.837 176.117 -0.238 0.000 1.009 165 I CA -0.211 60.970 61.300 -0.198 0.000 1.111 165 I CB 1.761 39.674 38.000 -0.145 0.000 1.262 165 I HN 0.394 nan 8.210 nan 0.000 0.443 166 G N 4.769 113.428 108.800 -0.236 0.000 2.557 166 G HA2 0.755 4.644 3.960 -0.118 0.000 0.302 166 G HA3 0.755 4.644 3.960 -0.118 0.000 0.302 166 G C -1.090 173.722 174.900 -0.147 0.000 1.311 166 G CA -0.293 44.659 45.100 -0.246 0.000 1.030 166 G HN 0.632 nan 8.290 nan 0.000 0.509 167 E N -1.488 118.645 120.200 -0.112 0.000 2.390 167 E HA 0.623 4.902 4.350 -0.118 0.000 0.277 167 E C -1.331 175.255 176.600 -0.023 0.000 0.939 167 E CA -1.053 55.283 56.400 -0.107 0.000 0.769 167 E CB 2.340 31.924 29.700 -0.194 0.000 1.251 167 E HN 0.837 nan 8.360 nan 0.000 0.450 168 H N -0.374 118.540 119.070 -0.260 0.000 2.951 168 H HA 0.255 4.739 4.556 -0.120 0.000 0.292 168 H C -1.929 173.268 175.328 -0.218 0.000 1.412 168 H CA -1.167 54.760 56.048 -0.202 0.000 1.206 168 H CB -0.032 29.659 29.762 -0.119 0.000 1.862 168 H HN 0.657 nan 8.280 nan 0.000 0.502 169 W N 0.510 121.723 121.300 -0.145 0.000 2.509 169 W HA 0.667 5.257 4.660 -0.116 0.000 0.351 169 W C 0.519 176.977 176.519 -0.102 0.000 1.107 169 W CA 0.216 57.467 57.345 -0.158 0.000 1.264 169 W CB 2.030 31.465 29.460 -0.041 0.000 1.312 169 W HN 0.990 nan 8.180 nan 0.000 0.608 170 G N 0.414 109.328 108.800 0.190 0.000 2.554 170 G HA2 0.341 4.231 3.960 -0.118 0.000 0.306 170 G HA3 0.341 4.231 3.960 -0.118 0.000 0.306 170 G C -2.008 172.958 174.900 0.111 0.000 1.320 170 G CA -1.114 44.071 45.100 0.142 0.000 0.800 170 G HN 0.298 nan 8.290 nan 0.000 0.481 171 K N 0.069 120.520 120.400 0.085 0.000 2.234 171 K HA 0.548 4.798 4.320 -0.118 0.000 0.277 171 K C 0.007 176.637 176.600 0.050 0.000 1.038 171 K CA -0.369 55.955 56.287 0.062 0.000 0.888 171 K CB 0.897 33.426 32.500 0.048 0.000 1.091 171 K HN 0.635 nan 8.250 nan 0.000 0.467 172 G N 2.864 111.693 108.800 0.048 0.000 3.628 172 G HA2 0.102 3.992 3.960 -0.118 0.000 0.328 172 G HA3 0.102 3.992 3.960 -0.118 0.000 0.328 172 G C -0.556 174.363 174.900 0.030 0.000 1.200 172 G CA -0.462 44.661 45.100 0.038 0.000 1.364 172 G HN 0.691 nan 8.290 nan 0.000 0.503 173 S N 2.073 117.789 115.700 0.026 0.000 4.662 173 S HA -0.140 4.260 4.470 -0.118 0.000 0.519 173 S C -0.937 173.674 174.600 0.019 0.000 0.794 173 S CA -0.081 58.131 58.200 0.020 0.000 1.208 173 S CB -0.006 63.204 63.200 0.016 0.000 2.250 173 S HN 0.611 nan 8.310 nan 0.000 0.327 174 P HA -0.094 nan 4.420 nan 0.000 0.290 174 P C 0.079 177.387 177.300 0.014 0.000 1.823 174 P CA -0.057 63.052 63.100 0.014 0.000 1.565 174 P CB 0.384 32.091 31.700 0.011 0.000 0.708 175 C N -0.905 118.402 119.300 0.012 0.000 2.379 175 C HA 0.305 4.695 4.460 -0.118 0.000 0.323 175 C C 0.017 175.012 174.990 0.009 0.000 1.262 175 C CA -0.126 58.898 59.018 0.011 0.000 1.581 175 C CB 0.460 28.206 27.740 0.010 0.000 2.221 175 C HN 0.417 nan 8.230 nan 0.000 0.497 176 T N 4.781 119.340 114.554 0.008 0.000 2.961 176 T HA 0.354 4.633 4.350 -0.118 0.000 0.270 176 T C -0.354 174.349 174.700 0.006 0.000 0.926 176 T CA 0.484 62.588 62.100 0.007 0.000 1.112 176 T CB -0.344 68.528 68.868 0.006 0.000 0.926 176 T HN 0.783 nan 8.240 nan 0.000 0.612 177 Q N 0.448 120.251 119.800 0.005 0.000 2.903 177 Q HA 0.261 4.531 4.340 -0.118 0.000 0.277 177 Q C -0.957 175.046 176.000 0.004 0.000 0.933 177 Q CA -0.947 54.859 55.803 0.005 0.000 0.822 177 Q CB 1.328 30.069 28.738 0.005 0.000 1.693 177 Q HN 0.312 nan 8.270 nan 0.000 0.447 178 V N 0.973 120.889 119.914 0.003 0.000 5.858 178 V HA -0.266 3.784 4.120 -0.118 0.000 0.130 178 V C 0.502 176.598 176.094 0.003 0.000 0.742 178 V CA 1.442 63.743 62.300 0.003 0.000 0.488 178 V CB -1.488 30.336 31.823 0.002 0.000 0.334 178 V HN 0.793 nan 8.190 nan 0.000 0.361 179 A N 5.655 128.477 122.820 0.003 0.000 3.051 179 A HA 0.527 4.776 4.320 -0.118 0.000 0.257 179 A C 0.709 178.294 177.584 0.002 0.000 1.785 179 A CA 0.255 52.294 52.037 0.003 0.000 1.420 179 A CB -0.837 18.165 19.000 0.003 0.000 1.063 179 A HN 2.115 nan 8.150 nan 0.000 0.630 180 V N -2.392 117.523 119.914 0.002 0.000 3.855 180 V HA -0.217 3.832 4.120 -0.118 0.000 0.547 180 V C 0.103 176.197 176.094 -0.001 0.000 0.694 180 V CA 0.793 63.093 62.300 0.000 0.000 2.115 180 V CB -0.514 31.309 31.823 0.000 0.000 2.500 180 V HN 0.916 nan 8.190 nan 0.000 0.522 181 Q N 3.378 123.177 119.800 -0.002 0.000 2.372 181 Q HA 0.425 4.695 4.340 -0.118 0.000 0.259 181 Q C -2.565 173.433 176.000 -0.004 0.000 0.993 181 Q CA -2.296 53.505 55.803 -0.003 0.000 0.854 181 Q CB 1.614 30.350 28.738 -0.003 0.000 1.231 181 Q HN 0.735 nan 8.270 nan 0.000 0.462 182 P HA -0.125 nan 4.420 nan 0.000 0.261 182 P C 0.468 177.764 177.300 -0.007 0.000 1.140 182 P CA 1.921 65.018 63.100 -0.005 0.000 0.757 182 P CB 0.268 31.965 31.700 -0.005 0.000 0.735 183 G N 3.317 112.113 108.800 -0.007 0.000 2.953 183 G HA2 -0.209 3.680 3.960 -0.118 0.000 0.201 183 G HA3 -0.209 3.680 3.960 -0.118 0.000 0.201 183 G C -0.147 174.748 174.900 -0.009 0.000 1.501 183 G CA -0.095 44.999 45.100 -0.010 0.000 1.094 183 G HN 0.533 nan 8.290 nan 0.000 0.555 184 D N 1.895 122.291 120.400 -0.006 0.000 4.599 184 D HA 0.207 4.777 4.640 -0.118 0.000 0.245 184 D C 1.205 177.501 176.300 -0.006 0.000 1.474 184 D CA 0.957 54.954 54.000 -0.006 0.000 0.960 184 D CB -0.384 40.414 40.800 -0.003 0.000 1.280 184 D HN 0.680 nan 8.370 nan 0.000 0.716 185 C N 4.242 123.536 119.300 -0.010 0.000 2.591 185 C HA -0.059 4.330 4.460 -0.118 0.000 0.391 185 C C -1.634 173.351 174.990 -0.008 0.000 1.324 185 C CA -1.231 57.780 59.018 -0.012 0.000 1.675 185 C CB -0.241 27.488 27.740 -0.019 0.000 2.600 185 C HN 0.520 nan 8.230 nan 0.000 0.609 186 P HA 0.258 nan 4.420 nan 0.000 0.269 186 P C -2.563 174.737 177.300 -0.001 0.000 1.209 186 P CA -0.586 62.516 63.100 0.003 0.000 0.776 186 P CB -0.104 31.603 31.700 0.012 0.000 0.876 187 P HA 0.123 nan 4.420 nan 0.000 0.280 187 P C -0.374 176.943 177.300 0.028 0.000 1.300 187 P CA -0.050 63.058 63.100 0.013 0.000 0.785 187 P CB 0.278 31.991 31.700 0.022 0.000 0.874 188 L N 3.445 124.670 121.223 0.003 0.000 2.476 188 L HA 0.315 4.585 4.340 -0.118 0.000 0.264 188 L C 0.767 177.745 176.870 0.179 0.000 1.224 188 L CA 0.702 55.568 54.840 0.043 0.000 0.821 188 L CB -0.342 41.610 42.059 -0.179 0.000 1.101 188 L HN 0.503 nan 8.230 nan 0.000 0.488 189 E N 1.250 121.680 120.200 0.383 0.000 2.647 189 E HA 0.135 4.414 4.350 -0.118 0.000 0.320 189 E C -1.719 174.984 176.600 0.171 0.000 0.951 189 E CA -0.730 55.837 56.400 0.279 0.000 0.809 189 E CB 1.394 31.157 29.700 0.105 0.000 1.295 189 E HN 0.304 nan 8.360 nan 0.000 0.407 190 L N 5.639 126.826 121.223 -0.060 0.000 2.453 190 L HA 0.428 4.697 4.340 -0.118 0.000 0.272 190 L C -0.803 175.860 176.870 -0.345 0.000 1.182 190 L CA 0.489 55.010 54.840 -0.532 0.000 0.858 190 L CB 0.414 42.079 42.059 -0.656 0.000 1.120 190 L HN 0.529 nan 8.230 nan 0.000 0.474 191 I N 5.490 125.779 120.570 -0.469 0.000 2.497 191 I HA 0.267 4.366 4.170 -0.118 0.000 0.284 191 I C -0.327 175.656 176.117 -0.223 0.000 1.060 191 I CA -0.717 60.387 61.300 -0.327 0.000 1.071 191 I CB 1.374 39.127 38.000 -0.411 0.000 1.216 191 I HN 0.553 nan 8.210 nan 0.000 0.442 192 N N 3.677 122.305 118.700 -0.120 0.000 2.444 192 N HA 0.448 5.117 4.740 -0.118 0.000 0.255 192 N C -0.036 175.474 175.510 0.000 0.000 1.255 192 N CA 0.249 53.255 53.050 -0.074 0.000 0.933 192 N CB 1.762 40.201 38.487 -0.080 0.000 1.143 192 N HN 0.698 nan 8.380 nan 0.000 0.453 193 T N -2.776 111.768 114.554 -0.017 0.000 2.717 193 T HA 0.193 4.472 4.350 -0.118 0.000 0.315 193 T C -1.702 172.963 174.700 -0.059 0.000 1.746 193 T CA -0.785 61.317 62.100 0.003 0.000 1.001 193 T CB 0.033 68.928 68.868 0.045 0.000 1.673 193 T HN 0.019 nan 8.240 nan 0.000 0.498 194 V N 3.230 123.131 119.914 -0.022 0.000 2.408 194 V HA 0.391 4.440 4.120 -0.118 0.000 0.267 194 V C 0.691 176.735 176.094 -0.084 0.000 1.047 194 V CA -0.551 61.691 62.300 -0.095 0.000 0.937 194 V CB 0.270 31.976 31.823 -0.195 0.000 0.999 194 V HN 0.705 nan 8.190 nan 0.000 0.472 195 I N 5.730 126.190 120.570 -0.185 0.000 2.576 195 I HA 0.085 4.184 4.170 -0.118 0.000 0.288 195 I C 0.746 176.817 176.117 -0.078 0.000 1.126 195 I CA 0.477 61.620 61.300 -0.262 0.000 1.362 195 I CB -0.103 37.557 38.000 -0.567 0.000 1.419 195 I HN 0.671 nan 8.210 nan 0.000 0.533 196 Q N 4.272 124.053 119.800 -0.032 0.000 2.212 196 Q HA 0.248 4.518 4.340 -0.118 0.000 0.238 196 Q C -0.404 175.612 176.000 0.028 0.000 0.955 196 Q CA -0.847 54.964 55.803 0.013 0.000 0.906 196 Q CB 1.343 29.986 28.738 -0.158 0.000 1.215 196 Q HN 0.568 nan 8.270 nan 0.000 0.478 197 D N -0.982 119.453 120.400 0.058 0.000 2.399 197 D HA 0.249 4.818 4.640 -0.118 0.000 0.241 197 D C 0.816 177.121 176.300 0.008 0.000 1.133 197 D CA 1.305 55.332 54.000 0.045 0.000 0.890 197 D CB 0.345 41.160 40.800 0.024 0.000 1.201 197 D HN 0.640 nan 8.370 nan 0.000 0.432 198 G N 2.530 111.351 108.800 0.036 0.000 2.205 198 G HA2 -0.245 3.644 3.960 -0.118 0.000 0.261 198 G HA3 -0.245 3.644 3.960 -0.118 0.000 0.261 198 G C 0.115 175.050 174.900 0.059 0.000 0.980 198 G CA 0.329 45.449 45.100 0.034 0.000 0.632 198 G HN 0.670 nan 8.290 nan 0.000 0.533 199 D N 0.679 121.132 120.400 0.089 0.000 2.377 199 D HA 0.448 5.017 4.640 -0.118 0.000 0.245 199 D C 0.970 177.373 176.300 0.173 0.000 1.196 199 D CA -0.070 53.975 54.000 0.076 0.000 0.962 199 D CB 0.397 41.191 40.800 -0.009 0.000 1.127 199 D HN 0.003 nan 8.370 nan 0.000 0.471 200 M N 1.458 121.127 119.600 0.115 0.000 2.144 200 M HA 0.147 4.557 4.480 -0.118 0.000 0.356 200 M C 0.346 176.760 176.300 0.190 0.000 1.217 200 M CA -0.688 54.678 55.300 0.110 0.000 1.087 200 M CB 0.945 33.571 32.600 0.043 0.000 1.609 200 M HN 0.198 nan 8.290 nan 0.000 0.467 201 V N 0.266 120.263 119.914 0.138 0.000 3.751 201 V HA 0.314 4.363 4.120 -0.118 0.000 0.279 201 V C 0.252 176.395 176.094 0.083 0.000 1.010 201 V CA -0.753 61.642 62.300 0.158 0.000 1.015 201 V CB 0.244 32.002 31.823 -0.107 0.000 1.240 201 V HN 0.773 nan 8.190 nan 0.000 0.438 202 D N 0.046 120.506 120.400 0.100 0.000 2.350 202 D HA 0.327 4.897 4.640 -0.118 0.000 0.249 202 D C 0.973 177.227 176.300 -0.076 0.000 1.119 202 D CA 0.600 54.618 54.000 0.030 0.000 0.886 202 D CB 1.509 42.330 40.800 0.035 0.000 1.195 202 D HN 0.949 nan 8.370 nan 0.000 0.437 203 T N 0.021 114.484 114.554 -0.152 0.000 2.985 203 T HA 0.410 4.689 4.350 -0.118 0.000 0.254 203 T C 1.224 175.820 174.700 -0.172 0.000 1.021 203 T CA 0.519 62.413 62.100 -0.342 0.000 0.957 203 T CB 0.563 68.805 68.868 -1.043 0.000 1.047 203 T HN 0.546 nan 8.240 nan 0.000 0.511 204 G N 0.728 109.432 108.800 -0.160 0.000 3.211 204 G HA2 -0.034 3.856 3.960 -0.118 0.000 0.202 204 G HA3 -0.034 3.856 3.960 -0.118 0.000 0.202 204 G C 0.298 175.022 174.900 -0.293 0.000 1.035 204 G CA -0.403 44.524 45.100 -0.288 0.000 0.846 204 G HN 0.442 nan 8.290 nan 0.000 0.464 205 F N 2.674 122.732 119.950 0.179 0.000 2.730 205 F HA 0.474 4.949 4.527 -0.087 0.000 0.295 205 F C 1.600 177.557 175.800 0.262 0.000 1.143 205 F CA 0.412 58.539 58.000 0.212 0.000 1.367 205 F CB 0.827 39.959 39.000 0.220 0.000 0.970 205 F HN 0.638 nan 8.300 nan 0.000 0.514 206 G N 1.216 110.181 108.800 0.276 0.000 2.796 206 G HA2 0.016 3.905 3.960 -0.118 0.000 0.226 206 G HA3 0.016 3.905 3.960 -0.118 0.000 0.226 206 G C -0.768 174.257 174.900 0.209 0.000 1.381 206 G CA -0.615 44.615 45.100 0.216 0.000 0.867 206 G HN 0.616 nan 8.290 nan 0.000 0.552 207 A N 0.094 123.032 122.820 0.196 0.000 2.303 207 A HA 1.055 5.305 4.320 -0.118 0.000 0.320 207 A C 0.300 178.013 177.584 0.216 0.000 1.192 207 A CA 0.833 52.952 52.037 0.137 0.000 0.821 207 A CB 0.600 19.658 19.000 0.097 0.000 1.188 207 A HN 2.413 nan 8.150 nan 0.000 0.492 208 M N 0.159 119.808 119.600 0.082 0.000 3.417 208 M HA 0.313 4.722 4.480 -0.118 0.000 0.309 208 M C -2.227 173.976 176.300 -0.162 0.000 1.072 208 M CA -0.793 54.588 55.300 0.134 0.000 0.882 208 M CB 0.940 33.676 32.600 0.226 0.000 1.786 208 M HN 0.399 nan 8.290 nan 0.000 0.556 209 D N 0.780 121.189 120.400 0.015 0.000 2.477 209 D HA 0.511 5.080 4.640 -0.118 0.000 0.239 209 D C 0.154 176.501 176.300 0.078 0.000 1.102 209 D CA -0.351 53.633 54.000 -0.028 0.000 0.901 209 D CB 0.066 40.935 40.800 0.115 0.000 1.026 209 D HN 0.575 nan 8.370 nan 0.000 0.515 210 F N 0.750 120.752 119.950 0.086 0.000 2.120 210 F HA -0.249 4.219 4.527 -0.097 0.000 0.300 210 F C 2.365 178.188 175.800 0.038 0.000 1.095 210 F CA 0.878 58.911 58.000 0.055 0.000 1.249 210 F CB -0.157 38.878 39.000 0.058 0.000 0.995 210 F HN 0.275 nan 8.300 nan 0.000 0.480 211 T N -1.152 113.536 114.554 0.223 0.000 2.849 211 T HA -0.200 4.079 4.350 -0.118 0.000 0.270 211 T C 1.978 176.737 174.700 0.099 0.000 1.066 211 T CA 1.904 64.083 62.100 0.131 0.000 1.130 211 T CB -0.448 68.475 68.868 0.093 0.000 0.864 211 T HN 0.484 nan 8.240 nan 0.000 0.481 212 T N -0.826 113.791 114.554 0.105 0.000 3.023 212 T HA 0.231 4.510 4.350 -0.118 0.000 0.249 212 T C 1.801 176.551 174.700 0.084 0.000 1.050 212 T CA -0.180 61.969 62.100 0.083 0.000 1.088 212 T CB -0.106 68.807 68.868 0.076 0.000 0.946 212 T HN 0.147 nan 8.240 nan 0.000 0.480 213 L N 0.641 121.936 121.223 0.120 0.000 2.341 213 L HA 0.288 4.557 4.340 -0.118 0.000 0.214 213 L C 0.745 177.654 176.870 0.064 0.000 1.115 213 L CA 1.072 55.972 54.840 0.100 0.000 0.820 213 L CB -0.575 41.571 42.059 0.145 0.000 0.944 213 L HN 0.516 nan 8.230 nan 0.000 0.452 214 Q N -0.761 119.083 119.800 0.073 0.000 2.454 214 Q HA 0.363 4.632 4.340 -0.118 0.000 0.255 214 Q C 0.708 176.710 176.000 0.003 0.000 1.034 214 Q CA -0.133 55.674 55.803 0.007 0.000 0.736 214 Q CB 1.727 30.441 28.738 -0.039 0.000 1.210 214 Q HN 0.086 nan 8.270 nan 0.000 0.500 215 A N 2.658 125.474 122.820 -0.008 0.000 2.014 215 A HA -0.192 4.058 4.320 -0.118 0.000 0.218 215 A C 1.821 179.390 177.584 -0.025 0.000 1.163 215 A CA 1.189 53.222 52.037 -0.007 0.000 0.652 215 A CB -0.297 18.699 19.000 -0.007 0.000 0.808 215 A HN 0.808 nan 8.150 nan 0.000 0.449 216 N N 0.318 118.988 118.700 -0.051 0.000 2.111 216 N HA -0.302 4.368 4.740 -0.118 0.000 0.197 216 N C 0.837 176.302 175.510 -0.074 0.000 1.011 216 N CA 2.103 55.108 53.050 -0.076 0.000 0.880 216 N CB -0.273 38.144 38.487 -0.117 0.000 1.031 216 N HN 0.551 nan 8.380 nan 0.000 0.444 217 K N -0.957 119.410 120.400 -0.055 0.000 3.230 217 K HA -0.178 4.072 4.320 -0.118 0.000 0.285 217 K C -0.956 175.630 176.600 -0.023 0.000 1.196 217 K CA 0.979 57.259 56.287 -0.011 0.000 0.838 217 K CB -1.723 30.786 32.500 0.015 0.000 1.262 217 K HN 0.463 nan 8.250 nan 0.000 0.492 218 S N -1.298 114.312 115.700 -0.149 0.000 2.514 218 S HA 0.122 4.521 4.470 -0.118 0.000 0.193 218 S C -0.128 174.234 174.600 -0.397 0.000 0.790 218 S CA -0.780 57.206 58.200 -0.357 0.000 0.958 218 S CB 0.302 63.149 63.200 -0.588 0.000 1.696 218 S HN 0.283 nan 8.310 nan 0.000 0.514 219 E N 1.210 121.189 120.200 -0.368 0.000 2.474 219 E HA 0.261 4.540 4.350 -0.118 0.000 0.195 219 E C 0.571 176.798 176.600 -0.622 0.000 1.039 219 E CA 0.352 56.439 56.400 -0.522 0.000 0.881 219 E CB 1.166 30.532 29.700 -0.557 0.000 0.970 219 E HN 0.752 nan 8.360 nan 0.000 0.486 220 V N -2.687 116.994 119.914 -0.388 0.000 3.098 220 V HA 0.358 4.407 4.120 -0.118 0.000 0.294 220 V C -3.056 173.112 176.094 0.124 0.000 1.351 220 V CA -2.973 59.174 62.300 -0.256 0.000 0.999 220 V CB 1.611 33.082 31.823 -0.588 0.000 1.104 220 V HN -0.264 nan 8.190 nan 0.000 0.438 221 P HA -0.075 nan 4.420 nan 0.000 0.270 221 P C 0.864 178.373 177.300 0.348 0.000 1.167 221 P CA 0.307 63.631 63.100 0.373 0.000 0.759 221 P CB 0.314 32.292 31.700 0.464 0.000 0.777 222 L N 2.800 124.167 121.223 0.241 0.000 2.351 222 L HA -0.216 4.053 4.340 -0.118 0.000 0.220 222 L C 1.406 178.477 176.870 0.335 0.000 1.127 222 L CA 2.107 57.017 54.840 0.117 0.000 0.786 222 L CB -1.135 40.886 42.059 -0.063 0.000 0.914 222 L HN 0.454 nan 8.230 nan 0.000 0.443 223 D N -2.016 118.670 120.400 0.477 0.000 2.327 223 D HA -0.075 4.495 4.640 -0.118 0.000 0.205 223 D C 1.788 178.290 176.300 0.337 0.000 0.989 223 D CA 1.019 55.276 54.000 0.427 0.000 0.873 223 D CB -0.165 40.866 40.800 0.386 0.000 0.955 223 D HN 0.479 nan 8.370 nan 0.000 0.515 224 I N -0.603 120.194 120.570 0.378 0.000 3.790 224 I HA 0.109 4.208 4.170 -0.118 0.000 0.305 224 I C 1.657 178.068 176.117 0.490 0.000 1.253 224 I CA -0.240 61.318 61.300 0.430 0.000 1.355 224 I CB -0.405 37.964 38.000 0.614 0.000 1.137 224 I HN 0.076 nan 8.210 nan 0.000 0.435 225 C N 1.065 120.574 119.300 0.348 0.000 2.410 225 C HA -0.083 4.306 4.460 -0.118 0.000 0.281 225 C C 2.664 177.808 174.990 0.256 0.000 1.318 225 C CA 1.159 60.325 59.018 0.247 0.000 1.776 225 C CB -2.286 25.557 27.740 0.172 0.000 1.942 225 C HN 0.679 nan 8.230 nan 0.000 0.508 226 T N -2.166 112.518 114.554 0.217 0.000 3.107 226 T HA 0.243 4.522 4.350 -0.118 0.000 0.249 226 T C 0.573 175.356 174.700 0.138 0.000 1.096 226 T CA 0.255 62.448 62.100 0.156 0.000 1.012 226 T CB -0.111 68.823 68.868 0.110 0.000 0.977 226 T HN 0.519 nan 8.240 nan 0.000 0.527 227 S N 0.813 116.618 115.700 0.174 0.000 2.786 227 S HA 0.752 5.151 4.470 -0.118 0.000 0.307 227 S C -0.707 173.869 174.600 -0.039 0.000 1.121 227 S CA -0.846 57.399 58.200 0.075 0.000 0.975 227 S CB 0.763 64.014 63.200 0.084 0.000 1.220 227 S HN 0.203 nan 8.310 nan 0.000 0.550 228 I N 0.918 121.403 120.570 -0.142 0.000 2.354 228 I HA 0.329 4.429 4.170 -0.118 0.000 0.292 228 I C -0.536 175.414 176.117 -0.278 0.000 0.989 228 I CA -0.459 60.667 61.300 -0.288 0.000 1.188 228 I CB 0.490 38.278 38.000 -0.352 0.000 1.342 228 I HN 0.449 nan 8.210 nan 0.000 0.457 229 C N 6.102 125.187 119.300 -0.358 0.000 2.285 229 C HA 0.436 4.825 4.460 -0.118 0.000 0.335 229 C C 0.534 175.481 174.990 -0.071 0.000 1.267 229 C CA -0.636 58.273 59.018 -0.181 0.000 1.762 229 C CB -0.355 27.272 27.740 -0.188 0.000 2.365 229 C HN 0.654 nan 8.230 nan 0.000 0.527 230 K N 2.466 122.867 120.400 0.002 0.000 2.221 230 K HA 0.445 4.695 4.320 -0.118 0.000 0.258 230 K C -1.448 175.231 176.600 0.132 0.000 0.944 230 K CA -0.467 55.809 56.287 -0.018 0.000 0.823 230 K CB 1.494 33.867 32.500 -0.211 0.000 1.113 230 K HN 0.629 nan 8.250 nan 0.000 0.431 231 Y N 4.163 124.421 120.300 -0.071 0.000 2.328 231 Y HA 0.307 4.787 4.550 -0.117 0.000 0.336 231 Y C -2.445 173.302 175.900 -0.254 0.000 0.960 231 Y CA -2.716 55.328 58.100 -0.093 0.000 1.134 231 Y CB 1.467 39.867 38.460 -0.099 0.000 1.166 231 Y HN 0.463 nan 8.280 nan 0.000 0.464 232 P HA -0.089 nan 4.420 nan 0.000 0.255 232 P C -0.465 176.168 177.300 -1.112 0.000 1.173 232 P CA 0.544 63.118 63.100 -0.878 0.000 0.780 232 P CB 0.319 31.366 31.700 -1.088 0.000 0.758 233 D N 3.427 123.477 120.400 -0.583 0.000 2.662 233 D HA -0.030 4.539 4.640 -0.118 0.000 0.228 233 D C 0.943 177.047 176.300 -0.326 0.000 1.093 233 D CA 0.146 53.906 54.000 -0.400 0.000 1.075 233 D CB -0.687 39.974 40.800 -0.232 0.000 1.122 233 D HN 0.386 nan 8.370 nan 0.000 0.475 234 Y N 1.067 121.182 120.300 -0.308 0.000 1.888 234 Y HA -0.432 4.048 4.550 -0.117 0.000 0.236 234 Y C 2.423 178.210 175.900 -0.188 0.000 1.145 234 Y CA 0.402 58.312 58.100 -0.317 0.000 1.055 234 Y CB -0.280 37.990 38.460 -0.317 0.000 0.893 234 Y HN 0.245 nan 8.280 nan 0.000 0.506 235 I N 0.350 120.961 120.570 0.067 0.000 2.203 235 I HA -0.463 3.636 4.170 -0.118 0.000 0.237 235 I C 2.314 178.432 176.117 0.002 0.000 0.993 235 I CA 2.006 63.326 61.300 0.033 0.000 1.277 235 I CB -1.409 36.609 38.000 0.030 0.000 0.984 235 I HN 0.375 nan 8.210 nan 0.000 0.402 236 K N 0.004 120.384 120.400 -0.033 0.000 2.097 236 K HA -0.118 4.132 4.320 -0.118 0.000 0.205 236 K C 2.191 178.778 176.600 -0.023 0.000 1.050 236 K CA 1.202 57.469 56.287 -0.032 0.000 0.938 236 K CB 0.002 32.467 32.500 -0.058 0.000 0.718 236 K HN 0.324 nan 8.250 nan 0.000 0.442 237 M N 0.060 119.634 119.600 -0.043 0.000 2.229 237 M HA -0.133 4.277 4.480 -0.118 0.000 0.264 237 M C 2.141 178.444 176.300 0.006 0.000 1.063 237 M CA 0.950 56.230 55.300 -0.033 0.000 1.114 237 M CB -0.084 32.471 32.600 -0.076 0.000 1.387 237 M HN -0.065 nan 8.290 nan 0.000 0.420 238 V N -0.138 119.779 119.914 0.005 0.000 2.270 238 V HA -0.195 3.854 4.120 -0.118 0.000 0.245 238 V C 2.191 178.324 176.094 0.066 0.000 1.043 238 V CA 1.951 64.276 62.300 0.041 0.000 1.014 238 V CB -0.493 31.354 31.823 0.040 0.000 0.645 238 V HN 0.410 nan 8.190 nan 0.000 0.447 239 S N -0.628 115.103 115.700 0.051 0.000 2.547 239 S HA -0.093 4.307 4.470 -0.118 0.000 0.235 239 S C 0.852 175.495 174.600 0.071 0.000 0.980 239 S CA 0.220 58.455 58.200 0.058 0.000 0.941 239 S CB -0.475 62.750 63.200 0.041 0.000 0.763 239 S HN 0.724 nan 8.310 nan 0.000 0.532 240 E N 3.171 123.416 120.200 0.076 0.000 2.694 240 E HA -0.054 4.225 4.350 -0.118 0.000 0.250 240 E C -1.061 175.629 176.600 0.150 0.000 0.963 240 E CA -0.890 55.575 56.400 0.108 0.000 0.949 240 E CB 0.520 30.287 29.700 0.111 0.000 0.911 240 E HN 0.085 nan 8.360 nan 0.000 0.500 241 P HA -0.197 nan 4.420 nan 0.000 0.212 241 P C 0.636 178.008 177.300 0.119 0.000 1.180 241 P CA 1.465 64.617 63.100 0.087 0.000 0.906 241 P CB -0.226 31.468 31.700 -0.010 0.000 0.782 242 Y N 0.102 120.462 120.300 0.099 0.000 2.569 242 Y HA 0.141 4.620 4.550 -0.118 0.000 0.293 242 Y C 1.915 177.977 175.900 0.269 0.000 1.144 242 Y CA 1.068 59.260 58.100 0.152 0.000 1.321 242 Y CB -1.330 37.195 38.460 0.109 0.000 0.982 242 Y HN 0.118 nan 8.280 nan 0.000 0.558 243 G N 0.566 109.585 108.800 0.365 0.000 2.341 243 G HA2 -0.375 3.515 3.960 -0.118 0.000 0.292 243 G HA3 -0.375 3.515 3.960 -0.118 0.000 0.292 243 G C 0.538 175.634 174.900 0.326 0.000 1.021 243 G CA 0.810 46.099 45.100 0.315 0.000 0.905 243 G HN 0.436 nan 8.290 nan 0.000 0.508 244 D N -0.429 120.147 120.400 0.294 0.000 2.240 244 D HA 0.112 4.681 4.640 -0.118 0.000 0.206 244 D C 2.530 178.896 176.300 0.110 0.000 0.963 244 D CA 1.120 55.274 54.000 0.257 0.000 0.863 244 D CB 0.129 41.069 40.800 0.233 0.000 0.973 244 D HN 0.392 nan 8.370 nan 0.000 0.501 245 S N 0.253 115.989 115.700 0.060 0.000 2.462 245 S HA -0.080 4.319 4.470 -0.118 0.000 0.219 245 S C 0.971 175.492 174.600 -0.131 0.000 1.048 245 S CA 0.896 59.081 58.200 -0.024 0.000 1.119 245 S CB -0.473 62.712 63.200 -0.024 0.000 1.100 245 S HN 0.327 nan 8.310 nan 0.000 0.411 246 L N -1.460 119.678 121.223 -0.141 0.000 2.323 246 L HA 0.730 4.999 4.340 -0.118 0.000 0.265 246 L C -0.012 176.782 176.870 -0.126 0.000 1.012 246 L CA -0.944 53.722 54.840 -0.290 0.000 0.820 246 L CB 1.309 43.276 42.059 -0.153 0.000 1.334 246 L HN 0.366 nan 8.230 nan 0.000 0.427 247 F N -0.918 119.150 119.950 0.197 0.000 2.784 247 F HA 0.504 4.961 4.527 -0.117 0.000 0.316 247 F C -0.072 175.899 175.800 0.284 0.000 1.026 247 F CA -0.821 57.305 58.000 0.210 0.000 1.188 247 F CB -0.209 38.900 39.000 0.182 0.000 0.999 247 F HN 0.324 nan 8.300 nan 0.000 0.605 248 F N 2.358 122.667 119.950 0.598 0.000 2.522 248 F HA 0.675 5.132 4.527 -0.117 0.000 0.324 248 F C -1.153 174.750 175.800 0.172 0.000 1.077 248 F CA -2.169 56.005 58.000 0.290 0.000 0.944 248 F CB 1.780 40.953 39.000 0.289 0.000 1.175 248 F HN 0.100 nan 8.300 nan 0.000 0.468 249 Y N 5.022 124.549 120.300 -1.289 0.000 2.380 249 Y HA 0.558 5.037 4.550 -0.118 0.000 0.320 249 Y C -2.726 172.612 175.900 -0.937 0.000 1.272 249 Y CA -2.092 55.456 58.100 -0.919 0.000 1.165 249 Y CB 0.036 38.211 38.460 -0.476 0.000 1.319 249 Y HN 0.583 nan 8.280 nan 0.000 0.443 250 L N 2.844 123.671 121.223 -0.661 0.000 2.445 250 L HA 0.850 5.119 4.340 -0.118 0.000 0.262 250 L C -0.756 175.968 176.870 -0.242 0.000 0.974 250 L CA -1.713 52.804 54.840 -0.538 0.000 0.822 250 L CB 2.144 43.836 42.059 -0.612 0.000 1.339 250 L HN 0.875 nan 8.230 nan 0.000 0.409 251 R N 0.732 121.149 120.500 -0.137 0.000 2.740 251 R HA 0.940 5.210 4.340 -0.118 0.000 0.282 251 R C -0.705 175.587 176.300 -0.014 0.000 0.969 251 R CA -0.953 55.148 56.100 0.000 0.000 0.918 251 R CB 2.279 32.634 30.300 0.092 0.000 1.175 251 R HN 0.719 nan 8.270 nan 0.000 0.464 252 R N 1.555 122.079 120.500 0.039 0.000 3.033 252 R HA 0.097 4.366 4.340 -0.118 0.000 0.236 252 R C -1.458 174.886 176.300 0.072 0.000 1.774 252 R CA -0.271 55.849 56.100 0.033 0.000 1.401 252 R CB 0.832 31.124 30.300 -0.013 0.000 1.539 252 R HN 0.919 nan 8.270 nan 0.000 0.618 253 E N 2.771 123.028 120.200 0.095 0.000 2.191 253 E HA 0.356 4.636 4.350 -0.118 0.000 0.274 253 E C -1.143 175.504 176.600 0.079 0.000 0.948 253 E CA -0.933 55.528 56.400 0.101 0.000 0.802 253 E CB 1.971 31.756 29.700 0.142 0.000 1.137 253 E HN 0.505 nan 8.360 nan 0.000 0.397 254 Q N 3.222 123.068 119.800 0.077 0.000 2.340 254 Q HA 0.595 4.864 4.340 -0.118 0.000 0.276 254 Q C -1.077 174.980 176.000 0.095 0.000 1.048 254 Q CA -1.018 54.832 55.803 0.078 0.000 0.832 254 Q CB 2.391 31.173 28.738 0.073 0.000 1.373 254 Q HN 0.661 nan 8.270 nan 0.000 0.409 255 M N 2.513 122.183 119.600 0.117 0.000 2.880 255 M HA 0.748 5.158 4.480 -0.118 0.000 0.269 255 M C -2.097 174.344 176.300 0.236 0.000 1.248 255 M CA -0.619 54.756 55.300 0.125 0.000 0.821 255 M CB 2.563 35.186 32.600 0.037 0.000 1.650 255 M HN 1.011 nan 8.290 nan 0.000 0.479 256 F N 0.028 119.965 119.950 -0.021 0.000 2.842 256 F HA 0.621 5.080 4.527 -0.114 0.000 0.319 256 F C -1.848 173.928 175.800 -0.041 0.000 1.159 256 F CA -1.083 56.900 58.000 -0.029 0.000 0.902 256 F CB 0.423 39.404 39.000 -0.031 0.000 1.311 256 F HN 0.377 nan 8.300 nan 0.000 0.453 257 V N 1.464 121.348 119.914 -0.050 0.000 2.385 257 V HA 0.563 4.613 4.120 -0.118 0.000 0.269 257 V C 0.636 176.545 176.094 -0.309 0.000 1.043 257 V CA -0.040 62.149 62.300 -0.186 0.000 0.906 257 V CB 0.814 32.608 31.823 -0.048 0.000 0.995 257 V HN 1.101 nan 8.190 nan 0.000 0.467 258 R N 3.063 123.315 120.500 -0.412 0.000 2.146 258 R HA 0.294 4.563 4.340 -0.118 0.000 0.206 258 R C 0.401 176.421 176.300 -0.467 0.000 1.049 258 R CA 0.923 56.786 56.100 -0.395 0.000 1.029 258 R CB 0.097 30.204 30.300 -0.322 0.000 0.949 258 R HN 0.885 nan 8.270 nan 0.000 0.471 259 H N -2.089 116.774 119.070 -0.344 0.000 2.960 259 H HA 0.566 5.053 4.556 -0.116 0.000 0.338 259 H C -1.674 173.316 175.328 -0.565 0.000 1.261 259 H CA -0.688 55.080 56.048 -0.466 0.000 1.136 259 H CB 1.642 30.961 29.762 -0.738 0.000 1.875 259 H HN -0.074 nan 8.280 nan 0.000 0.550 260 L N 1.585 122.564 121.223 -0.407 0.000 2.409 260 L HA 0.473 4.742 4.340 -0.118 0.000 0.272 260 L C -1.306 175.445 176.870 -0.199 0.000 0.980 260 L CA -0.020 54.636 54.840 -0.308 0.000 0.826 260 L CB 1.120 43.115 42.059 -0.106 0.000 1.268 260 L HN 0.449 nan 8.230 nan 0.000 0.407 261 F N 0.656 120.357 119.950 -0.415 0.000 2.650 261 F HA 0.420 4.878 4.527 -0.116 0.000 0.320 261 F C -0.073 175.477 175.800 -0.417 0.000 1.091 261 F CA -1.129 56.549 58.000 -0.538 0.000 0.962 261 F CB 2.320 40.701 39.000 -1.032 0.000 1.363 261 F HN 0.389 nan 8.300 nan 0.000 0.482 262 N N 1.070 119.768 118.700 -0.004 0.000 2.446 262 N HA 0.216 4.885 4.740 -0.118 0.000 0.265 262 N C -0.975 174.617 175.510 0.137 0.000 0.975 262 N CA -0.757 52.297 53.050 0.007 0.000 0.928 262 N CB 0.758 39.214 38.487 -0.050 0.000 1.160 262 N HN 0.362 nan 8.380 nan 0.000 0.495 263 R N 2.128 122.764 120.500 0.227 0.000 2.370 263 R HA 0.162 4.432 4.340 -0.118 0.000 0.309 263 R C 0.002 176.308 176.300 0.009 0.000 1.059 263 R CA -0.125 56.061 56.100 0.144 0.000 0.981 263 R CB 0.460 30.800 30.300 0.068 0.000 0.972 263 R HN 0.572 nan 8.270 nan 0.000 0.437 264 A N 1.873 124.684 122.820 -0.014 0.000 2.346 264 A HA 0.621 4.871 4.320 -0.118 0.000 0.252 264 A C 0.777 178.330 177.584 -0.053 0.000 1.089 264 A CA 0.662 52.674 52.037 -0.043 0.000 0.797 264 A CB 0.360 19.328 19.000 -0.053 0.000 1.047 264 A HN 0.844 nan 8.150 nan 0.000 0.494 265 G N -1.110 107.660 108.800 -0.050 0.000 2.343 265 G HA2 0.431 4.321 3.960 -0.118 0.000 0.562 265 G HA3 0.431 4.321 3.960 -0.118 0.000 0.562 265 G C -0.137 174.737 174.900 -0.043 0.000 1.269 265 G CA 0.092 45.162 45.100 -0.050 0.000 1.011 265 G HN 2.074 nan 8.290 nan 0.000 0.498 266 T N -1.395 113.135 114.554 -0.040 0.000 2.856 266 T HA 0.567 4.846 4.350 -0.118 0.000 0.292 266 T C 0.658 175.339 174.700 -0.032 0.000 0.980 266 T CA 0.002 62.083 62.100 -0.032 0.000 1.091 266 T CB 1.402 70.253 68.868 -0.028 0.000 0.936 266 T HN 1.576 nan 8.240 nan 0.000 0.503 267 V N 4.608 124.505 119.914 -0.028 0.000 2.555 267 V HA 0.119 4.168 4.120 -0.118 0.000 0.299 267 V C 1.785 177.868 176.094 -0.019 0.000 1.012 267 V CA 1.000 63.285 62.300 -0.024 0.000 1.180 267 V CB -0.553 31.260 31.823 -0.016 0.000 0.887 267 V HN 1.205 nan 8.190 nan 0.000 0.476 268 G N 4.600 113.388 108.800 -0.020 0.000 2.454 268 G HA2 -0.016 3.873 3.960 -0.118 0.000 0.214 268 G HA3 -0.016 3.873 3.960 -0.118 0.000 0.214 268 G C 0.401 175.296 174.900 -0.009 0.000 1.217 268 G CA 0.182 45.272 45.100 -0.016 0.000 0.799 268 G HN 0.664 nan 8.290 nan 0.000 0.538 269 E N -0.345 119.852 120.200 -0.006 0.000 2.272 269 E HA 0.374 4.653 4.350 -0.118 0.000 0.269 269 E C -1.462 175.145 176.600 0.010 0.000 0.877 269 E CA -0.628 55.774 56.400 0.003 0.000 0.755 269 E CB 1.783 31.485 29.700 0.004 0.000 1.192 269 E HN 0.139 nan 8.360 nan 0.000 0.422 270 N N 0.547 119.259 118.700 0.021 0.000 2.498 270 N HA 0.193 4.862 4.740 -0.118 0.000 0.287 270 N C -0.996 174.548 175.510 0.057 0.000 1.097 270 N CA -0.388 52.682 53.050 0.033 0.000 0.973 270 N CB 1.177 39.690 38.487 0.044 0.000 1.153 270 N HN 0.111 nan 8.380 nan 0.000 0.472 271 V N 4.171 124.122 119.914 0.061 0.000 2.475 271 V HA 0.040 4.089 4.120 -0.118 0.000 0.292 271 V C -1.848 174.371 176.094 0.208 0.000 1.003 271 V CA -0.773 61.590 62.300 0.106 0.000 1.120 271 V CB -0.218 31.643 31.823 0.063 0.000 0.937 271 V HN 0.672 nan 8.190 nan 0.000 0.476 272 P HA 0.127 nan 4.420 nan 0.000 0.268 272 P C 0.003 177.399 177.300 0.161 0.000 1.205 272 P CA -0.325 62.855 63.100 0.135 0.000 0.771 272 P CB 0.391 32.139 31.700 0.081 0.000 0.858 273 D N 0.689 121.087 120.400 -0.003 0.000 2.346 273 D HA -0.086 4.483 4.640 -0.118 0.000 0.248 273 D C 0.205 176.263 176.300 -0.403 0.000 1.173 273 D CA 0.372 54.158 54.000 -0.356 0.000 0.878 273 D CB -0.666 39.985 40.800 -0.250 0.000 0.919 273 D HN 0.398 nan 8.370 nan 0.000 0.513 274 D N -0.332 119.965 120.400 -0.171 0.000 2.469 274 D HA 0.002 4.571 4.640 -0.118 0.000 0.213 274 D C 1.535 177.816 176.300 -0.032 0.000 1.135 274 D CA -0.250 53.685 54.000 -0.108 0.000 0.834 274 D CB 0.051 40.826 40.800 -0.041 0.000 1.009 274 D HN 0.247 nan 8.370 nan 0.000 0.507 275 L N -0.097 121.165 121.223 0.064 0.000 2.529 275 L HA 0.141 4.410 4.340 -0.118 0.000 0.223 275 L C 0.583 177.652 176.870 0.330 0.000 1.113 275 L CA 0.456 55.431 54.840 0.225 0.000 0.861 275 L CB -0.312 41.933 42.059 0.309 0.000 1.012 275 L HN 0.153 nan 8.230 nan 0.000 0.461 276 Y N -2.114 118.202 120.300 0.027 0.000 2.989 276 Y HA 0.644 5.125 4.550 -0.115 0.000 0.301 276 Y C -1.058 174.857 175.900 0.025 0.000 1.694 276 Y CA -1.709 56.409 58.100 0.030 0.000 1.088 276 Y CB 1.029 39.513 38.460 0.040 0.000 2.191 276 Y HN -0.273 nan 8.280 nan 0.000 0.409 277 I N 1.521 122.251 120.570 0.267 0.000 2.607 277 I HA 0.327 4.426 4.170 -0.118 0.000 0.290 277 I C -0.828 175.439 176.117 0.251 0.000 1.129 277 I CA -1.414 59.939 61.300 0.088 0.000 1.042 277 I CB 1.930 39.971 38.000 0.068 0.000 1.242 277 I HN 0.425 nan 8.210 nan 0.000 0.421 278 K N 2.735 123.215 120.400 0.135 0.000 2.544 278 K HA 0.054 4.303 4.320 -0.118 0.000 0.274 278 K C 0.511 177.185 176.600 0.123 0.000 0.962 278 K CA 0.402 56.786 56.287 0.161 0.000 0.946 278 K CB 0.539 33.075 32.500 0.060 0.000 0.905 278 K HN 0.953 nan 8.250 nan 0.000 0.521 279 G N -0.486 108.365 108.800 0.085 0.000 3.247 279 G HA2 0.415 4.304 3.960 -0.118 0.000 0.163 279 G HA3 0.415 4.304 3.960 -0.118 0.000 0.163 279 G C -0.914 173.989 174.900 0.005 0.000 1.206 279 G CA -0.097 45.028 45.100 0.041 0.000 0.918 279 G HN 0.583 nan 8.290 nan 0.000 0.625 280 S N -1.417 114.269 115.700 -0.025 0.000 2.614 280 S HA 0.572 4.972 4.470 -0.118 0.000 0.275 280 S C 0.693 175.258 174.600 -0.058 0.000 1.161 280 S CA 0.743 58.926 58.200 -0.028 0.000 0.969 280 S CB 1.141 64.333 63.200 -0.013 0.000 1.059 280 S HN 2.492 nan 8.310 nan 0.000 0.482 281 G N 4.522 113.288 108.800 -0.056 0.000 2.690 281 G HA2 -0.440 3.450 3.960 -0.118 0.000 0.334 281 G HA3 -0.440 3.450 3.960 -0.118 0.000 0.334 281 G C 1.337 176.162 174.900 -0.126 0.000 1.250 281 G CA 2.158 47.217 45.100 -0.070 0.000 0.994 281 G HN 2.133 nan 8.290 nan 0.000 0.549 282 S N -0.363 115.253 115.700 -0.140 0.000 2.422 282 S HA -0.300 4.100 4.470 -0.118 0.000 0.248 282 S C 2.301 176.611 174.600 -0.485 0.000 1.069 282 S CA 4.026 62.078 58.200 -0.247 0.000 1.214 282 S CB -1.657 61.453 63.200 -0.151 0.000 1.122 282 S HN 2.297 nan 8.310 nan 0.000 0.432 283 T N -1.041 113.290 114.554 -0.372 0.000 3.439 283 T HA 0.615 4.894 4.350 -0.118 0.000 0.251 283 T C 1.017 175.593 174.700 -0.207 0.000 1.108 283 T CA 0.336 62.205 62.100 -0.385 0.000 0.982 283 T CB -0.177 68.651 68.868 -0.067 0.000 1.024 283 T HN 0.592 nan 8.240 nan 0.000 0.573 284 A N 0.836 123.536 122.820 -0.201 0.000 2.252 284 A HA 0.415 4.664 4.320 -0.118 0.000 0.213 284 A C 0.807 178.338 177.584 -0.088 0.000 1.188 284 A CA -0.389 51.591 52.037 -0.095 0.000 0.863 284 A CB 0.081 19.041 19.000 -0.066 0.000 0.893 284 A HN 0.476 nan 8.150 nan 0.000 0.495 285 N N 0.316 118.916 118.700 -0.166 0.000 2.524 285 N HA 0.475 5.144 4.740 -0.118 0.000 0.261 285 N C -1.335 174.113 175.510 -0.102 0.000 0.998 285 N CA -0.440 52.541 53.050 -0.115 0.000 0.915 285 N CB 0.654 39.082 38.487 -0.098 0.000 1.187 285 N HN 0.036 nan 8.380 nan 0.000 0.507 286 L N 2.058 123.265 121.223 -0.027 0.000 2.559 286 L HA 0.201 4.470 4.340 -0.118 0.000 0.274 286 L C 0.780 177.686 176.870 0.059 0.000 1.205 286 L CA 0.367 55.227 54.840 0.032 0.000 0.907 286 L CB -0.075 41.950 42.059 -0.056 0.000 1.153 286 L HN 0.568 nan 8.230 nan 0.000 0.490 287 A N 3.158 126.075 122.820 0.160 0.000 2.340 287 A HA 0.454 4.703 4.320 -0.118 0.000 0.268 287 A C 0.450 178.002 177.584 -0.053 0.000 1.100 287 A CA -0.341 51.744 52.037 0.079 0.000 0.803 287 A CB 0.458 19.513 19.000 0.091 0.000 1.043 287 A HN 0.716 nan 8.150 nan 0.000 0.488 288 S N 1.262 116.908 115.700 -0.089 0.000 2.626 288 S HA -0.007 4.393 4.470 -0.118 0.000 0.303 288 S C 1.067 175.495 174.600 -0.287 0.000 1.256 288 S CA 0.539 58.651 58.200 -0.146 0.000 1.069 288 S CB 0.295 63.424 63.200 -0.118 0.000 0.807 288 S HN 0.885 nan 8.310 nan 0.000 0.500 289 S N 3.492 119.022 115.700 -0.284 0.000 2.575 289 S HA 0.184 4.583 4.470 -0.118 0.000 0.215 289 S C 0.409 174.734 174.600 -0.459 0.000 0.966 289 S CA -0.376 57.577 58.200 -0.411 0.000 0.911 289 S CB -0.556 62.558 63.200 -0.144 0.000 0.780 289 S HN 0.855 nan 8.310 nan 0.000 0.514 290 N N 2.144 120.664 118.700 -0.300 0.000 2.739 290 N HA 0.134 4.803 4.740 -0.118 0.000 0.266 290 N C -1.031 174.411 175.510 -0.113 0.000 1.168 290 N CA -0.196 52.788 53.050 -0.111 0.000 1.055 290 N CB 0.221 38.685 38.487 -0.040 0.000 1.393 290 N HN 0.341 nan 8.380 nan 0.000 0.514 291 Y N 1.413 121.755 120.300 0.071 0.000 2.296 291 Y HA 0.326 4.811 4.550 -0.109 0.000 0.343 291 Y C 0.334 176.344 175.900 0.183 0.000 1.292 291 Y CA -0.587 57.558 58.100 0.075 0.000 1.490 291 Y CB 0.326 38.800 38.460 0.022 0.000 1.359 291 Y HN 0.280 nan 8.280 nan 0.000 0.599 292 F N -0.360 119.728 119.950 0.230 0.000 2.690 292 F HA 0.711 5.172 4.527 -0.110 0.000 0.311 292 F C -3.746 172.157 175.800 0.172 0.000 1.111 292 F CA -2.899 55.199 58.000 0.164 0.000 1.003 292 F CB 1.545 40.590 39.000 0.075 0.000 1.283 292 F HN 0.173 nan 8.300 nan 0.000 0.442 293 P HA 0.414 nan 4.420 nan 0.000 0.301 293 P C -1.276 176.181 177.300 0.262 0.000 1.361 293 P CA -0.455 62.700 63.100 0.092 0.000 0.994 293 P CB 2.424 34.162 31.700 0.063 0.000 1.234 294 T N 0.322 114.867 114.554 -0.014 0.000 2.806 294 T HA 0.481 4.761 4.350 -0.118 0.000 0.290 294 T C -2.067 172.564 174.700 -0.115 0.000 0.966 294 T CA -1.990 60.167 62.100 0.094 0.000 1.060 294 T CB 0.757 69.624 68.868 -0.002 0.000 0.927 294 T HN 0.314 nan 8.240 nan 0.000 0.485 295 P HA 0.378 nan 4.420 nan 0.000 0.282 295 P C -0.694 176.409 177.300 -0.327 0.000 1.287 295 P CA -0.685 62.244 63.100 -0.284 0.000 0.792 295 P CB 1.181 32.717 31.700 -0.273 0.000 1.163 296 S N -0.644 114.815 115.700 -0.403 0.000 2.609 296 S HA 0.475 4.874 4.470 -0.118 0.000 0.250 296 S C -0.325 174.214 174.600 -0.102 0.000 1.112 296 S CA -0.658 57.310 58.200 -0.386 0.000 1.102 296 S CB -0.455 62.246 63.200 -0.832 0.000 1.124 296 S HN 0.608 nan 8.310 nan 0.000 0.460 297 G N 3.061 111.864 108.800 0.005 0.000 2.372 297 G HA2 0.421 4.310 3.960 -0.118 0.000 0.286 297 G HA3 0.421 4.310 3.960 -0.118 0.000 0.286 297 G C 0.422 175.397 174.900 0.125 0.000 1.153 297 G CA -0.073 45.080 45.100 0.087 0.000 0.985 297 G HN 0.779 nan 8.290 nan 0.000 0.429 298 S N 2.966 118.789 115.700 0.204 0.000 2.602 298 S HA 0.234 4.633 4.470 -0.118 0.000 0.257 298 S C 1.203 175.867 174.600 0.107 0.000 1.250 298 S CA -0.664 57.656 58.200 0.201 0.000 0.986 298 S CB 0.164 63.479 63.200 0.190 0.000 1.040 298 S HN 0.695 nan 8.310 nan 0.000 0.562 299 M N 2.741 122.389 119.600 0.079 0.000 2.330 299 M HA 0.005 4.415 4.480 -0.118 0.000 0.436 299 M C -0.446 175.881 176.300 0.044 0.000 1.536 299 M CA -0.169 55.161 55.300 0.049 0.000 0.842 299 M CB -0.345 32.274 32.600 0.032 0.000 2.060 299 M HN 0.463 nan 8.290 nan 0.000 0.511 300 V N 3.315 123.254 119.914 0.042 0.000 2.614 300 V HA 0.520 4.569 4.120 -0.118 0.000 0.291 300 V C 0.128 176.242 176.094 0.033 0.000 1.049 300 V CA -0.435 61.890 62.300 0.043 0.000 1.038 300 V CB 1.137 32.986 31.823 0.044 0.000 0.980 300 V HN 0.862 nan 8.190 nan 0.000 0.481 301 T N 2.522 117.096 114.554 0.032 0.000 2.841 301 T HA 0.363 4.642 4.350 -0.118 0.000 0.283 301 T C 1.021 175.736 174.700 0.024 0.000 1.000 301 T CA 0.367 62.480 62.100 0.022 0.000 0.977 301 T CB 1.844 70.722 68.868 0.016 0.000 0.979 301 T HN 0.906 nan 8.240 nan 0.000 0.446 302 S N 2.932 118.644 115.700 0.019 0.000 2.359 302 S HA -0.139 4.260 4.470 -0.118 0.000 0.223 302 S C 0.998 175.606 174.600 0.014 0.000 1.039 302 S CA 2.085 60.297 58.200 0.019 0.000 1.042 302 S CB -0.669 62.538 63.200 0.012 0.000 0.915 302 S HN 0.901 nan 8.310 nan 0.000 0.439 303 D N 0.698 121.103 120.400 0.008 0.000 2.430 303 D HA 0.166 4.736 4.640 -0.118 0.000 0.260 303 D C 0.546 176.847 176.300 0.000 0.000 1.244 303 D CA 0.722 54.723 54.000 0.002 0.000 0.986 303 D CB -0.181 40.619 40.800 -0.000 0.000 0.925 303 D HN 0.371 nan 8.370 nan 0.000 0.506 304 A N -0.515 122.307 122.820 0.004 0.000 2.709 304 A HA 0.009 4.258 4.320 -0.118 0.000 0.212 304 A C 0.366 177.946 177.584 -0.007 0.000 1.280 304 A CA -0.455 51.581 52.037 -0.002 0.000 1.034 304 A CB 0.385 19.388 19.000 0.005 0.000 1.255 304 A HN -0.031 nan 8.150 nan 0.000 0.547 305 Q N 0.608 120.412 119.800 0.007 0.000 2.304 305 Q HA 0.035 4.304 4.340 -0.118 0.000 0.315 305 Q C 0.893 176.847 176.000 -0.076 0.000 1.075 305 Q CA 0.248 56.058 55.803 0.011 0.000 0.988 305 Q CB 0.499 29.265 28.738 0.048 0.000 1.146 305 Q HN 0.436 nan 8.270 nan 0.000 0.383 306 I N 1.874 122.312 120.570 -0.220 0.000 3.228 306 I HA 0.048 4.148 4.170 -0.118 0.000 0.279 306 I C 0.647 176.488 176.117 -0.461 0.000 1.221 306 I CA 0.539 61.562 61.300 -0.461 0.000 1.458 306 I CB -0.392 37.035 38.000 -0.955 0.000 1.105 306 I HN 0.348 nan 8.210 nan 0.000 0.445 307 F N 0.392 120.398 119.950 0.092 0.000 2.509 307 F HA 0.388 4.845 4.527 -0.118 0.000 0.334 307 F C 1.354 177.119 175.800 -0.059 0.000 1.060 307 F CA -0.622 57.419 58.000 0.067 0.000 0.997 307 F CB 0.471 39.501 39.000 0.051 0.000 1.271 307 F HN -0.148 nan 8.300 nan 0.000 0.488 308 N N -0.356 118.364 118.700 0.033 0.000 2.984 308 N HA -0.219 4.450 4.740 -0.118 0.000 0.227 308 N C -0.668 174.744 175.510 -0.163 0.000 0.903 308 N CA 0.712 53.720 53.050 -0.070 0.000 0.995 308 N CB -0.794 37.688 38.487 -0.009 0.000 1.065 308 N HN 0.523 nan 8.380 nan 0.000 0.585 309 K N 0.718 120.966 120.400 -0.254 0.000 2.244 309 K HA 0.438 4.687 4.320 -0.118 0.000 0.260 309 K C -2.665 173.523 176.600 -0.686 0.000 0.951 309 K CA -1.998 54.101 56.287 -0.314 0.000 0.826 309 K CB 1.942 34.362 32.500 -0.134 0.000 1.108 309 K HN -0.115 nan 8.250 nan 0.000 0.433 310 P HA 0.121 nan 4.420 nan 0.000 0.290 310 P C -1.451 175.163 177.300 -1.144 0.000 1.276 310 P CA -0.256 62.203 63.100 -1.068 0.000 0.808 310 P CB 0.455 31.553 31.700 -1.003 0.000 0.966 311 Y N 1.217 120.994 120.300 -0.870 0.000 2.369 311 Y HA 0.326 4.805 4.550 -0.118 0.000 0.337 311 Y C 0.173 175.571 175.900 -0.836 0.000 0.961 311 Y CA -0.917 56.696 58.100 -0.812 0.000 1.186 311 Y CB 0.785 38.725 38.460 -0.867 0.000 1.139 311 Y HN 0.317 nan 8.280 nan 0.000 0.494 312 W N 5.065 126.196 121.300 -0.282 0.000 2.335 312 W HA 0.408 4.998 4.660 -0.117 0.000 0.306 312 W C 0.059 176.391 176.519 -0.312 0.000 1.216 312 W CA -0.749 56.435 57.345 -0.269 0.000 1.237 312 W CB 0.862 30.235 29.460 -0.145 0.000 1.243 312 W HN 0.550 nan 8.180 nan 0.000 0.493 313 L N 4.148 125.352 121.223 -0.032 0.000 2.769 313 L HA 0.006 4.275 4.340 -0.118 0.000 0.240 313 L C 2.334 179.137 176.870 -0.111 0.000 1.163 313 L CA -0.083 54.658 54.840 -0.164 0.000 0.962 313 L CB -0.501 41.403 42.059 -0.259 0.000 1.258 313 L HN 0.597 nan 8.230 nan 0.000 0.513 314 Q N 0.903 120.674 119.800 -0.049 0.000 2.207 314 Q HA -0.250 4.019 4.340 -0.118 0.000 0.215 314 Q C 1.166 177.140 176.000 -0.043 0.000 1.006 314 Q CA 1.583 57.360 55.803 -0.044 0.000 0.903 314 Q CB -0.186 28.527 28.738 -0.041 0.000 0.947 314 Q HN 0.487 nan 8.270 nan 0.000 0.414 315 R N -0.396 120.087 120.500 -0.029 0.000 3.084 315 R HA 0.777 5.047 4.340 -0.118 0.000 0.234 315 R C -1.661 174.644 176.300 0.009 0.000 1.433 315 R CA -0.045 56.047 56.100 -0.013 0.000 1.053 315 R CB 2.216 32.517 30.300 0.001 0.000 1.449 315 R HN 0.292 nan 8.270 nan 0.000 0.505 316 A N 0.658 123.498 122.820 0.034 0.000 2.319 316 A HA 0.110 4.360 4.320 -0.118 0.000 0.298 316 A C -0.678 176.949 177.584 0.072 0.000 1.003 316 A CA -0.695 51.395 52.037 0.089 0.000 0.901 316 A CB 0.557 19.606 19.000 0.082 0.000 1.042 316 A HN 0.705 nan 8.150 nan 0.000 0.352 317 Q N 1.298 121.146 119.800 0.080 0.000 2.364 317 Q HA 0.241 4.511 4.340 -0.118 0.000 0.207 317 Q C 0.973 176.986 176.000 0.022 0.000 0.970 317 Q CA 1.337 57.160 55.803 0.034 0.000 0.888 317 Q CB -0.280 28.482 28.738 0.040 0.000 0.951 317 Q HN 1.334 nan 8.270 nan 0.000 0.469 318 G N -0.848 108.018 108.800 0.110 0.000 2.476 318 G HA2 0.243 4.132 3.960 -0.118 0.000 0.269 318 G HA3 0.243 4.132 3.960 -0.118 0.000 0.269 318 G C -0.613 174.366 174.900 0.132 0.000 1.195 318 G CA -0.462 44.729 45.100 0.151 0.000 0.843 318 G HN 0.259 nan 8.290 nan 0.000 0.545 319 H N 0.303 119.483 119.070 0.183 0.000 2.265 319 H HA -0.127 4.359 4.556 -0.118 0.000 0.295 319 H C 1.830 177.296 175.328 0.230 0.000 1.084 319 H CA 1.755 57.920 56.048 0.196 0.000 1.261 319 H CB 0.100 29.990 29.762 0.213 0.000 1.360 319 H HN 0.473 nan 8.280 nan 0.000 0.487 320 N N 0.730 119.704 118.700 0.456 0.000 2.374 320 N HA -0.120 4.549 4.740 -0.118 0.000 0.241 320 N C 0.062 175.689 175.510 0.194 0.000 1.262 320 N CA 0.573 53.837 53.050 0.355 0.000 0.880 320 N CB 0.516 39.273 38.487 0.450 0.000 1.105 320 N HN 0.351 nan 8.380 nan 0.000 0.438 321 N N -0.045 118.645 118.700 -0.015 0.000 2.193 321 N HA 0.248 4.917 4.740 -0.118 0.000 0.236 321 N C 0.008 175.278 175.510 -0.401 0.000 1.347 321 N CA 0.427 53.371 53.050 -0.178 0.000 0.812 321 N CB 0.249 38.688 38.487 -0.079 0.000 1.297 321 N HN 0.689 nan 8.380 nan 0.000 0.499 322 G N -0.032 108.467 108.800 -0.501 0.000 2.425 322 G HA2 -0.102 3.787 3.960 -0.118 0.000 0.177 322 G HA3 -0.102 3.787 3.960 -0.118 0.000 0.177 322 G C -0.409 174.376 174.900 -0.192 0.000 0.999 322 G CA -0.304 44.526 45.100 -0.450 0.000 0.723 322 G HN 0.124 nan 8.290 nan 0.000 0.491 323 I N 2.732 123.130 120.570 -0.287 0.000 2.725 323 I HA 0.123 4.222 4.170 -0.118 0.000 0.296 323 I C 1.035 176.902 176.117 -0.417 0.000 1.155 323 I CA -0.836 60.127 61.300 -0.562 0.000 1.450 323 I CB -1.157 36.087 38.000 -1.259 0.000 1.478 323 I HN 0.214 nan 8.210 nan 0.000 0.642 324 C N 6.063 125.302 119.300 -0.101 0.000 2.896 324 C HA 0.090 4.479 4.460 -0.118 0.000 0.499 324 C C 0.768 175.791 174.990 0.056 0.000 1.022 324 C CA -1.219 57.822 59.018 0.038 0.000 1.127 324 C CB -2.347 25.472 27.740 0.131 0.000 1.452 324 C HN 0.616 nan 8.230 nan 0.000 0.580 325 W N 1.006 122.342 121.300 0.061 0.000 2.385 325 W HA 0.347 4.936 4.660 -0.118 0.000 0.336 325 W C 1.378 177.829 176.519 -0.113 0.000 1.351 325 W CA 0.926 58.246 57.345 -0.041 0.000 1.295 325 W CB 0.134 29.564 29.460 -0.051 0.000 1.239 325 W HN 0.943 nan 8.180 nan 0.000 0.565 326 G N 2.648 111.502 108.800 0.091 0.000 2.184 326 G HA2 -0.431 3.458 3.960 -0.118 0.000 0.264 326 G HA3 -0.431 3.458 3.960 -0.118 0.000 0.264 326 G C 0.457 175.357 174.900 -0.000 0.000 0.975 326 G CA 0.199 45.288 45.100 -0.019 0.000 0.642 326 G HN 0.742 nan 8.290 nan 0.000 0.536 327 N N -0.972 117.749 118.700 0.036 0.000 2.818 327 N HA -0.145 4.525 4.740 -0.118 0.000 0.250 327 N C 0.120 175.572 175.510 -0.098 0.000 1.108 327 N CA 1.869 54.917 53.050 -0.004 0.000 0.745 327 N CB -1.264 37.226 38.487 0.004 0.000 1.104 327 N HN 0.885 nan 8.380 nan 0.000 0.557 328 Q N 0.004 119.729 119.800 -0.126 0.000 2.342 328 Q HA 0.726 4.996 4.340 -0.118 0.000 0.267 328 Q C -0.551 175.274 176.000 -0.291 0.000 1.038 328 Q CA -0.486 55.142 55.803 -0.293 0.000 0.832 328 Q CB 2.485 30.975 28.738 -0.413 0.000 1.323 328 Q HN 0.227 nan 8.270 nan 0.000 0.448 329 L N 2.866 123.876 121.223 -0.355 0.000 2.436 329 L HA 0.538 4.808 4.340 -0.118 0.000 0.268 329 L C -1.599 175.209 176.870 -0.103 0.000 0.974 329 L CA -0.536 54.231 54.840 -0.121 0.000 0.826 329 L CB 1.454 43.533 42.059 0.034 0.000 1.291 329 L HN 0.673 nan 8.230 nan 0.000 0.406 330 F N 4.094 124.019 119.950 -0.042 0.000 2.426 330 F HA 0.457 4.915 4.527 -0.116 0.000 0.348 330 F C -0.176 175.634 175.800 0.017 0.000 1.124 330 F CA -1.004 56.940 58.000 -0.093 0.000 1.008 330 F CB 2.039 40.907 39.000 -0.219 0.000 1.139 330 F HN 0.057 nan 8.300 nan 0.000 0.452 331 V N 3.247 123.359 119.914 0.330 0.000 2.350 331 V HA 0.246 4.295 4.120 -0.118 0.000 0.285 331 V C -0.308 175.951 176.094 0.275 0.000 1.014 331 V CA -0.620 61.847 62.300 0.278 0.000 0.831 331 V CB 1.747 33.729 31.823 0.266 0.000 1.000 331 V HN 0.710 nan 8.190 nan 0.000 0.433 332 T N 4.551 119.212 114.554 0.177 0.000 2.744 332 T HA 0.662 4.941 4.350 -0.118 0.000 0.291 332 T C -0.178 174.666 174.700 0.240 0.000 0.957 332 T CA -0.427 61.775 62.100 0.170 0.000 1.002 332 T CB 1.529 70.461 68.868 0.107 0.000 0.919 332 T HN 0.303 nan 8.240 nan 0.000 0.468 333 V N 3.187 123.252 119.914 0.252 0.000 2.864 333 V HA 0.737 4.786 4.120 -0.118 0.000 0.314 333 V C -0.513 175.670 176.094 0.149 0.000 1.073 333 V CA -0.792 61.661 62.300 0.255 0.000 0.956 333 V CB 2.396 34.357 31.823 0.231 0.000 1.023 333 V HN 0.711 nan 8.190 nan 0.000 0.435 334 V N 2.187 122.186 119.914 0.141 0.000 2.655 334 V HA 0.536 4.586 4.120 -0.118 0.000 0.301 334 V C -1.675 174.478 176.094 0.098 0.000 1.082 334 V CA -0.359 61.942 62.300 0.001 0.000 0.899 334 V CB 2.044 33.747 31.823 -0.201 0.000 1.014 334 V HN 1.012 nan 8.190 nan 0.000 0.429 335 D N 2.242 122.662 120.400 0.033 0.000 2.602 335 D HA 0.416 4.986 4.640 -0.118 0.000 0.245 335 D C 0.688 177.022 176.300 0.055 0.000 1.325 335 D CA 0.324 54.352 54.000 0.046 0.000 0.952 335 D CB 2.358 43.048 40.800 -0.183 0.000 1.317 335 D HN 0.592 nan 8.370 nan 0.000 0.577 336 T N -0.615 113.992 114.554 0.088 0.000 3.040 336 T HA -0.046 4.233 4.350 -0.118 0.000 0.252 336 T C 1.669 176.415 174.700 0.076 0.000 1.064 336 T CA 1.125 63.273 62.100 0.081 0.000 1.110 336 T CB -0.326 68.592 68.868 0.084 0.000 0.921 336 T HN 0.333 nan 8.240 nan 0.000 0.480 337 T N 1.391 115.997 114.554 0.087 0.000 2.969 337 T HA -0.074 4.206 4.350 -0.118 0.000 0.271 337 T C 0.981 175.712 174.700 0.051 0.000 1.127 337 T CA 0.636 62.780 62.100 0.073 0.000 1.102 337 T CB -0.612 68.312 68.868 0.093 0.000 0.855 337 T HN 0.582 nan 8.240 nan 0.000 0.536 338 R N 1.116 121.644 120.500 0.047 0.000 2.629 338 R HA 0.432 4.701 4.340 -0.118 0.000 0.277 338 R C 0.632 177.007 176.300 0.124 0.000 1.637 338 R CA 0.035 56.165 56.100 0.050 0.000 1.663 338 R CB 0.826 31.127 30.300 0.001 0.000 1.228 338 R HN 0.388 nan 8.270 nan 0.000 0.632 339 S N -1.187 114.558 115.700 0.075 0.000 2.506 339 S HA -0.029 4.371 4.470 -0.118 0.000 0.219 339 S C 0.778 175.215 174.600 -0.272 0.000 1.031 339 S CA -0.238 57.958 58.200 -0.007 0.000 0.911 339 S CB 0.137 63.319 63.200 -0.030 0.000 0.812 339 S HN 0.335 nan 8.310 nan 0.000 0.497 340 T N 4.801 119.291 114.554 -0.108 0.000 2.386 340 T HA -0.038 4.241 4.350 -0.118 0.000 0.219 340 T C -0.369 174.212 174.700 -0.198 0.000 1.082 340 T CA 0.514 62.546 62.100 -0.113 0.000 1.319 340 T CB -1.176 67.681 68.868 -0.018 0.000 1.052 340 T HN 0.716 nan 8.240 nan 0.000 0.474 341 N N 3.413 121.940 118.700 -0.289 0.000 2.425 341 N HA 0.468 5.138 4.740 -0.118 0.000 0.268 341 N C 0.114 175.579 175.510 -0.074 0.000 0.991 341 N CA -1.016 51.905 53.050 -0.215 0.000 0.931 341 N CB 0.794 39.086 38.487 -0.325 0.000 1.130 341 N HN 0.704 nan 8.380 nan 0.000 0.493 342 M N -0.127 119.469 119.600 -0.006 0.000 2.274 342 M HA 0.506 4.916 4.480 -0.118 0.000 0.344 342 M C -0.695 175.626 176.300 0.034 0.000 1.161 342 M CA -0.510 54.800 55.300 0.018 0.000 1.126 342 M CB 1.058 33.679 32.600 0.035 0.000 1.522 342 M HN 0.499 nan 8.290 nan 0.000 0.461 343 S N 4.371 120.100 115.700 0.048 0.000 2.593 343 S HA 0.905 5.304 4.470 -0.118 0.000 0.297 343 S C -0.481 174.181 174.600 0.104 0.000 1.112 343 S CA -1.039 57.210 58.200 0.082 0.000 1.043 343 S CB 1.639 64.885 63.200 0.077 0.000 1.054 343 S HN 0.849 nan 8.310 nan 0.000 0.516 344 L N -0.993 120.327 121.223 0.162 0.000 2.466 344 L HA 0.909 5.178 4.340 -0.118 0.000 0.258 344 L C -1.098 175.939 176.870 0.277 0.000 0.973 344 L CA -1.122 53.822 54.840 0.173 0.000 0.826 344 L CB 1.499 43.641 42.059 0.139 0.000 1.372 344 L HN 1.005 nan 8.230 nan 0.000 0.409 345 C N 0.545 119.988 119.300 0.239 0.000 2.551 345 C HA 0.971 5.361 4.460 -0.118 0.000 0.332 345 C C 0.300 175.458 174.990 0.279 0.000 1.139 345 C CA -0.176 59.011 59.018 0.281 0.000 1.328 345 C CB 0.546 28.425 27.740 0.233 0.000 1.903 345 C HN 1.228 nan 8.230 nan 0.000 0.459 346 A N 2.826 125.820 122.820 0.291 0.000 2.294 346 A HA 0.955 5.205 4.320 -0.118 0.000 0.330 346 A C 0.339 177.974 177.584 0.085 0.000 1.133 346 A CA 0.117 52.268 52.037 0.190 0.000 0.836 346 A CB 0.859 19.962 19.000 0.173 0.000 1.190 346 A HN 2.229 nan 8.150 nan 0.000 0.492 347 A N 0.152 122.933 122.820 -0.066 0.000 2.252 347 A HA 0.612 4.861 4.320 -0.118 0.000 0.305 347 A C 0.604 178.042 177.584 -0.243 0.000 1.097 347 A CA -0.280 51.523 52.037 -0.390 0.000 0.849 347 A CB 0.287 18.950 19.000 -0.562 0.000 1.142 347 A HN 1.089 nan 8.150 nan 0.000 0.499 348 I N -0.273 120.093 120.570 -0.340 0.000 3.462 348 I HA 0.124 4.223 4.170 -0.118 0.000 0.290 348 I C 0.505 176.527 176.117 -0.158 0.000 1.236 348 I CA 1.455 62.642 61.300 -0.189 0.000 1.418 348 I CB 0.166 38.068 38.000 -0.163 0.000 1.102 348 I HN 0.760 nan 8.210 nan 0.000 0.441 349 S N -2.188 113.380 115.700 -0.219 0.000 2.580 349 S HA 0.181 4.580 4.470 -0.118 0.000 0.281 349 S C 0.245 174.750 174.600 -0.158 0.000 1.129 349 S CA -0.102 58.012 58.200 -0.143 0.000 0.862 349 S CB 0.455 63.595 63.200 -0.101 0.000 1.090 349 S HN 0.117 nan 8.310 nan 0.000 0.451 350 T N -0.532 113.967 114.554 -0.092 0.000 3.278 350 T HA 0.285 4.565 4.350 -0.118 0.000 0.251 350 T C 1.199 175.877 174.700 -0.035 0.000 1.039 350 T CA 0.482 62.548 62.100 -0.058 0.000 0.935 350 T CB -0.537 68.315 68.868 -0.027 0.000 1.034 350 T HN 0.471 nan 8.240 nan 0.000 0.575 351 S N 1.519 117.189 115.700 -0.049 0.000 2.374 351 S HA 0.030 4.430 4.470 -0.118 0.000 0.207 351 S C 0.574 175.167 174.600 -0.012 0.000 1.042 351 S CA 0.274 58.457 58.200 -0.028 0.000 1.034 351 S CB -0.471 62.710 63.200 -0.033 0.000 1.018 351 S HN 0.596 nan 8.310 nan 0.000 0.419 352 E N 1.413 121.602 120.200 -0.018 0.000 3.225 352 E HA -0.118 4.162 4.350 -0.118 0.000 0.289 352 E C 0.685 177.306 176.600 0.035 0.000 0.885 352 E CA 1.021 57.427 56.400 0.009 0.000 0.986 352 E CB 0.107 29.810 29.700 0.005 0.000 0.971 352 E HN 0.584 nan 8.360 nan 0.000 0.508 353 T N -1.523 113.055 114.554 0.041 0.000 3.129 353 T HA 0.206 4.486 4.350 -0.118 0.000 0.267 353 T C 0.136 174.877 174.700 0.068 0.000 1.018 353 T CA -0.021 62.110 62.100 0.051 0.000 0.903 353 T CB -0.097 68.793 68.868 0.036 0.000 1.067 353 T HN 0.432 nan 8.240 nan 0.000 0.549 354 T N -0.735 113.866 114.554 0.079 0.000 2.909 354 T HA 0.549 4.828 4.350 -0.118 0.000 0.299 354 T C -1.013 173.775 174.700 0.148 0.000 1.073 354 T CA -1.002 61.162 62.100 0.107 0.000 0.999 354 T CB 1.647 70.567 68.868 0.087 0.000 1.098 354 T HN 0.243 nan 8.240 nan 0.000 0.477 355 Y N 2.118 122.456 120.300 0.063 0.000 2.425 355 Y HA 0.459 4.938 4.550 -0.118 0.000 0.331 355 Y C -0.049 175.906 175.900 0.091 0.000 1.157 355 Y CA 0.007 58.148 58.100 0.070 0.000 1.372 355 Y CB 0.562 39.002 38.460 -0.034 0.000 1.253 355 Y HN 0.597 nan 8.280 nan 0.000 0.536 356 K N 5.935 126.239 120.400 -0.160 0.000 2.579 356 K HA 0.110 4.360 4.320 -0.118 0.000 0.250 356 K C 0.246 176.790 176.600 -0.095 0.000 0.952 356 K CA -0.767 55.519 56.287 -0.003 0.000 0.857 356 K CB 1.434 33.949 32.500 0.026 0.000 1.123 356 K HN 0.765 nan 8.250 nan 0.000 0.433 357 N N 1.032 119.828 118.700 0.160 0.000 2.238 357 N HA -0.245 4.425 4.740 -0.118 0.000 0.200 357 N C 1.071 176.643 175.510 0.103 0.000 0.968 357 N CA 2.546 55.709 53.050 0.190 0.000 0.922 357 N CB -0.038 38.564 38.487 0.193 0.000 1.059 357 N HN 0.685 nan 8.380 nan 0.000 0.551 358 T N -3.866 110.725 114.554 0.062 0.000 3.186 358 T HA 0.216 4.496 4.350 -0.118 0.000 0.257 358 T C 0.840 175.533 174.700 -0.011 0.000 1.029 358 T CA -0.186 61.931 62.100 0.029 0.000 0.916 358 T CB -0.016 68.860 68.868 0.013 0.000 1.041 358 T HN 0.117 nan 8.240 nan 0.000 0.562 359 N N 0.329 119.026 118.700 -0.005 0.000 2.236 359 N HA 0.255 4.924 4.740 -0.118 0.000 0.196 359 N C -0.975 174.242 175.510 -0.488 0.000 1.114 359 N CA -0.534 52.406 53.050 -0.182 0.000 0.859 359 N CB 0.115 38.488 38.487 -0.190 0.000 0.982 359 N HN 0.340 nan 8.380 nan 0.000 0.493 360 F N -0.013 119.866 119.950 -0.117 0.000 2.599 360 F HA 0.488 4.944 4.527 -0.118 0.000 0.311 360 F C 0.095 175.861 175.800 -0.057 0.000 1.076 360 F CA -0.964 56.993 58.000 -0.072 0.000 0.937 360 F CB 1.669 40.619 39.000 -0.084 0.000 1.282 360 F HN -0.390 nan 8.300 nan 0.000 0.460 361 K N 1.772 122.226 120.400 0.090 0.000 2.206 361 K HA 0.403 4.652 4.320 -0.118 0.000 0.264 361 K C -0.901 175.599 176.600 -0.166 0.000 0.967 361 K CA -0.794 55.447 56.287 -0.076 0.000 0.844 361 K CB 1.644 34.093 32.500 -0.085 0.000 1.099 361 K HN 0.536 nan 8.250 nan 0.000 0.441 362 E N 2.747 122.768 120.200 -0.298 0.000 2.166 362 E HA 0.276 4.556 4.350 -0.118 0.000 0.275 362 E C -1.037 175.310 176.600 -0.422 0.000 0.941 362 E CA -0.497 55.798 56.400 -0.176 0.000 0.784 362 E CB 1.404 31.080 29.700 -0.039 0.000 1.115 362 E HN 0.399 nan 8.360 nan 0.000 0.399 363 Y N 0.696 121.057 120.300 0.102 0.000 2.570 363 Y HA 0.481 4.960 4.550 -0.117 0.000 0.345 363 Y C -0.016 175.942 175.900 0.096 0.000 1.014 363 Y CA -0.959 57.212 58.100 0.118 0.000 1.063 363 Y CB 1.708 40.230 38.460 0.104 0.000 1.272 363 Y HN 0.247 nan 8.280 nan 0.000 0.477 364 L N 3.727 125.130 121.223 0.300 0.000 2.341 364 L HA 0.672 4.941 4.340 -0.118 0.000 0.278 364 L C -0.443 176.416 176.870 -0.018 0.000 1.005 364 L CA -0.806 54.078 54.840 0.074 0.000 0.818 364 L CB 1.237 43.258 42.059 -0.063 0.000 1.259 364 L HN 0.566 nan 8.230 nan 0.000 0.418 365 R N 1.008 121.509 120.500 0.001 0.000 2.888 365 R HA 0.555 4.825 4.340 -0.118 0.000 0.264 365 R C -1.309 175.017 176.300 0.044 0.000 1.045 365 R CA -0.903 55.198 56.100 0.003 0.000 0.962 365 R CB 2.283 32.605 30.300 0.037 0.000 1.210 365 R HN 0.670 nan 8.270 nan 0.000 0.479 366 H N -0.787 118.241 119.070 -0.070 0.000 2.966 366 H HA 0.452 4.937 4.556 -0.117 0.000 0.347 366 H C -0.902 174.409 175.328 -0.029 0.000 1.048 366 H CA -0.593 55.418 56.048 -0.062 0.000 1.295 366 H CB 2.001 31.706 29.762 -0.094 0.000 1.744 366 H HN 0.774 nan 8.280 nan 0.000 0.513 367 G N 2.600 111.386 108.800 -0.024 0.000 2.461 367 G HA2 0.423 4.312 3.960 -0.118 0.000 0.329 367 G HA3 0.423 4.312 3.960 -0.118 0.000 0.329 367 G C -0.970 173.758 174.900 -0.287 0.000 1.170 367 G CA -0.464 44.548 45.100 -0.147 0.000 0.935 367 G HN 0.599 nan 8.290 nan 0.000 0.492 368 E N -0.008 120.093 120.200 -0.165 0.000 2.307 368 E HA 0.144 4.424 4.350 -0.118 0.000 0.280 368 E C -1.388 175.163 176.600 -0.083 0.000 0.900 368 E CA -0.406 55.890 56.400 -0.174 0.000 0.790 368 E CB 2.475 32.120 29.700 -0.092 0.000 1.261 368 E HN 0.700 nan 8.360 nan 0.000 0.405 369 E N 4.277 124.359 120.200 -0.198 0.000 2.145 369 E HA 0.321 4.600 4.350 -0.118 0.000 0.262 369 E C -1.230 175.189 176.600 -0.301 0.000 0.883 369 E CA -0.337 55.984 56.400 -0.131 0.000 0.748 369 E CB 0.802 30.453 29.700 -0.082 0.000 1.140 369 E HN 0.350 nan 8.360 nan 0.000 0.417 370 Y N 2.334 122.622 120.300 -0.020 0.000 2.565 370 Y HA 0.420 4.899 4.550 -0.119 0.000 0.325 370 Y C -0.252 175.564 175.900 -0.140 0.000 1.221 370 Y CA -0.397 57.632 58.100 -0.117 0.000 1.316 370 Y CB 1.783 40.135 38.460 -0.181 0.000 1.404 370 Y HN 0.608 nan 8.280 nan 0.000 0.527 371 D N 0.671 121.087 120.400 0.026 0.000 2.229 371 D HA 0.260 4.829 4.640 -0.118 0.000 0.209 371 D C -1.846 174.368 176.300 -0.144 0.000 1.295 371 D CA -0.096 53.869 54.000 -0.058 0.000 0.913 371 D CB 0.290 41.061 40.800 -0.048 0.000 1.581 371 D HN 0.346 nan 8.370 nan 0.000 0.502 372 L N 2.155 123.269 121.223 -0.181 0.000 2.387 372 L HA 0.674 4.943 4.340 -0.118 0.000 0.266 372 L C -0.094 176.646 176.870 -0.217 0.000 1.059 372 L CA -0.761 53.919 54.840 -0.267 0.000 0.801 372 L CB 1.461 43.424 42.059 -0.161 0.000 1.223 372 L HN 0.373 nan 8.230 nan 0.000 0.456 373 Q N 2.117 121.549 119.800 -0.613 0.000 2.296 373 Q HA 0.486 4.755 4.340 -0.118 0.000 0.254 373 Q C -1.557 173.870 176.000 -0.955 0.000 0.936 373 Q CA -0.299 55.192 55.803 -0.520 0.000 0.834 373 Q CB 2.402 30.861 28.738 -0.466 0.000 1.340 373 Q HN 0.318 nan 8.270 nan 0.000 0.428 374 F N 1.389 120.960 119.950 -0.631 0.000 2.675 374 F HA 0.660 5.116 4.527 -0.118 0.000 0.324 374 F C -0.007 175.272 175.800 -0.868 0.000 1.106 374 F CA -1.270 56.255 58.000 -0.791 0.000 0.970 374 F CB 1.356 39.751 39.000 -1.007 0.000 1.385 374 F HN 0.240 nan 8.300 nan 0.000 0.489 375 I N 2.218 122.336 120.570 -0.753 0.000 2.531 375 I HA 0.270 4.370 4.170 -0.118 0.000 0.283 375 I C -1.579 174.200 176.117 -0.563 0.000 1.083 375 I CA -0.318 60.667 61.300 -0.523 0.000 1.071 375 I CB 1.252 38.907 38.000 -0.575 0.000 1.210 375 I HN 0.359 nan 8.210 nan 0.000 0.450 376 F N 3.801 123.756 119.950 0.009 0.000 2.425 376 F HA 0.483 4.939 4.527 -0.118 0.000 0.331 376 F C 0.659 176.795 175.800 0.559 0.000 1.085 376 F CA -0.610 57.554 58.000 0.274 0.000 1.028 376 F CB 1.363 40.550 39.000 0.313 0.000 1.177 376 F HN 0.385 nan 8.300 nan 0.000 0.487 377 Q N 3.586 123.760 119.800 0.623 0.000 2.348 377 Q HA 0.421 4.690 4.340 -0.118 0.000 0.265 377 Q C -1.121 174.903 176.000 0.039 0.000 0.998 377 Q CA -1.195 54.770 55.803 0.270 0.000 0.831 377 Q CB 1.684 30.576 28.738 0.257 0.000 1.251 377 Q HN 0.760 nan 8.270 nan 0.000 0.456 378 L N 3.657 124.770 121.223 -0.184 0.000 2.483 378 L HA 0.194 4.463 4.340 -0.118 0.000 0.276 378 L C -1.147 175.477 176.870 -0.410 0.000 1.213 378 L CA 0.712 55.231 54.840 -0.534 0.000 0.843 378 L CB 0.649 42.343 42.059 -0.609 0.000 1.107 378 L HN 0.889 nan 8.230 nan 0.000 0.487 379 C N 2.753 121.819 119.300 -0.390 0.000 3.301 379 C HA 0.847 5.237 4.460 -0.118 0.000 0.367 379 C C -0.681 174.197 174.990 -0.187 0.000 1.980 379 C CA -0.943 57.936 59.018 -0.232 0.000 1.349 379 C CB 2.219 29.879 27.740 -0.133 0.000 2.412 379 C HN 0.957 nan 8.230 nan 0.000 0.451 380 K N 0.269 120.630 120.400 -0.065 0.000 2.568 380 K HA 0.803 5.052 4.320 -0.118 0.000 0.273 380 K C -2.008 174.628 176.600 0.060 0.000 0.951 380 K CA -0.471 55.816 56.287 0.001 0.000 0.854 380 K CB 1.267 33.796 32.500 0.048 0.000 1.424 380 K HN 0.609 nan 8.250 nan 0.000 0.427 381 I N 1.825 122.437 120.570 0.069 0.000 2.529 381 I HA 0.125 4.224 4.170 -0.118 0.000 0.284 381 I C -0.343 175.788 176.117 0.023 0.000 1.088 381 I CA -0.813 60.547 61.300 0.101 0.000 1.062 381 I CB 2.272 40.415 38.000 0.238 0.000 1.218 381 I HN 0.828 nan 8.210 nan 0.000 0.442 382 T N 4.016 118.594 114.554 0.040 0.000 2.888 382 T HA 0.408 4.687 4.350 -0.118 0.000 0.301 382 T C -0.283 174.421 174.700 0.007 0.000 1.001 382 T CA -0.356 61.748 62.100 0.007 0.000 1.147 382 T CB 0.697 69.574 68.868 0.015 0.000 0.931 382 T HN 0.276 nan 8.240 nan 0.000 0.541 383 L N 5.117 126.320 121.223 -0.032 0.000 2.352 383 L HA 0.311 4.580 4.340 -0.118 0.000 0.272 383 L C 1.420 178.290 176.870 0.000 0.000 1.109 383 L CA -0.218 54.608 54.840 -0.022 0.000 0.952 383 L CB 0.073 42.092 42.059 -0.067 0.000 1.314 383 L HN 1.069 nan 8.230 nan 0.000 0.427 384 T N -1.089 113.478 114.554 0.021 0.000 2.900 384 T HA 0.558 4.837 4.350 -0.118 0.000 0.326 384 T C 1.492 176.203 174.700 0.020 0.000 1.145 384 T CA 0.050 62.160 62.100 0.017 0.000 0.963 384 T CB 0.670 69.550 68.868 0.020 0.000 1.512 384 T HN 0.342 nan 8.240 nan 0.000 0.552 385 A N 1.161 123.990 122.820 0.015 0.000 1.829 385 A HA -0.074 4.175 4.320 -0.118 0.000 0.216 385 A C 1.993 179.591 177.584 0.023 0.000 1.207 385 A CA 1.960 54.007 52.037 0.015 0.000 0.622 385 A CB -1.496 17.510 19.000 0.009 0.000 0.846 385 A HN 0.870 nan 8.150 nan 0.000 0.447 386 D N -0.688 119.723 120.400 0.019 0.000 2.310 386 D HA -0.007 4.563 4.640 -0.118 0.000 0.212 386 D C 1.869 178.176 176.300 0.011 0.000 0.965 386 D CA 0.841 54.852 54.000 0.019 0.000 0.879 386 D CB -0.264 40.538 40.800 0.005 0.000 0.921 386 D HN 0.201 nan 8.370 nan 0.000 0.510 387 V N 0.685 120.610 119.914 0.017 0.000 2.256 387 V HA -0.190 3.859 4.120 -0.118 0.000 0.240 387 V C 2.443 178.577 176.094 0.067 0.000 1.036 387 V CA 1.354 63.665 62.300 0.019 0.000 1.008 387 V CB -0.451 31.416 31.823 0.073 0.000 0.648 387 V HN 0.128 nan 8.190 nan 0.000 0.453 388 M N 0.753 120.399 119.600 0.077 0.000 2.089 388 M HA -0.265 4.144 4.480 -0.118 0.000 0.257 388 M C 2.434 178.808 176.300 0.123 0.000 1.071 388 M CA 2.885 58.248 55.300 0.105 0.000 1.096 388 M CB -0.561 32.082 32.600 0.070 0.000 1.330 388 M HN 0.651 nan 8.290 nan 0.000 0.403 389 T N -1.580 113.024 114.554 0.083 0.000 2.685 389 T HA -0.290 3.989 4.350 -0.118 0.000 0.268 389 T C 1.575 176.365 174.700 0.150 0.000 1.034 389 T CA 1.946 64.095 62.100 0.083 0.000 1.149 389 T CB -1.004 67.893 68.868 0.049 0.000 0.860 389 T HN 0.638 nan 8.240 nan 0.000 0.449 390 Y N 1.819 122.103 120.300 -0.025 0.000 2.109 390 Y HA 0.214 4.694 4.550 -0.118 0.000 0.281 390 Y C 2.259 178.109 175.900 -0.083 0.000 1.113 390 Y CA 0.841 58.899 58.100 -0.070 0.000 1.098 390 Y CB -0.507 37.815 38.460 -0.229 0.000 0.996 390 Y HN 0.153 nan 8.280 nan 0.000 0.485 391 I N 0.456 121.101 120.570 0.125 0.000 2.689 391 I HA -0.404 3.695 4.170 -0.118 0.000 0.267 391 I C 2.348 178.411 176.117 -0.090 0.000 1.200 391 I CA 1.677 62.946 61.300 -0.053 0.000 1.442 391 I CB -0.484 37.570 38.000 0.090 0.000 1.117 391 I HN 0.482 nan 8.210 nan 0.000 0.464 392 H N 0.063 119.087 119.070 -0.078 0.000 2.379 392 H HA 0.068 4.553 4.556 -0.118 0.000 0.308 392 H C 2.247 177.495 175.328 -0.134 0.000 1.047 392 H CA 1.296 57.290 56.048 -0.089 0.000 1.371 392 H CB 0.231 29.976 29.762 -0.029 0.000 1.449 392 H HN 0.142 nan 8.280 nan 0.000 0.564 393 S N 0.846 116.618 115.700 0.121 0.000 2.500 393 S HA -0.106 4.294 4.470 -0.118 0.000 0.239 393 S C 2.086 176.577 174.600 -0.181 0.000 0.989 393 S CA 1.266 59.481 58.200 0.024 0.000 0.951 393 S CB -0.126 63.097 63.200 0.039 0.000 0.759 393 S HN 0.522 nan 8.310 nan 0.000 0.523 394 M N 1.017 120.391 119.600 -0.378 0.000 2.530 394 M HA 0.168 4.578 4.480 -0.118 0.000 0.245 394 M C 0.304 176.197 176.300 -0.678 0.000 1.198 394 M CA 1.123 55.945 55.300 -0.796 0.000 1.225 394 M CB 0.432 32.552 32.600 -0.801 0.000 1.232 394 M HN 0.116 nan 8.290 nan 0.000 0.494 395 N N 0.530 118.890 118.700 -0.568 0.000 2.621 395 N HA 0.120 4.789 4.740 -0.118 0.000 0.271 395 N C 0.277 175.514 175.510 -0.455 0.000 1.181 395 N CA 0.293 53.045 53.050 -0.496 0.000 0.805 395 N CB 1.116 39.287 38.487 -0.527 0.000 1.351 395 N HN 0.476 nan 8.380 nan 0.000 0.539 396 S N 1.895 117.327 115.700 -0.446 0.000 2.401 396 S HA -0.351 4.048 4.470 -0.118 0.000 0.236 396 S C 2.112 176.523 174.600 -0.314 0.000 1.058 396 S CA 2.590 60.499 58.200 -0.484 0.000 1.151 396 S CB -1.441 61.492 63.200 -0.446 0.000 1.049 396 S HN 0.756 nan 8.310 nan 0.000 0.432 397 T N 1.696 116.089 114.554 -0.268 0.000 2.714 397 T HA -0.184 4.095 4.350 -0.118 0.000 0.268 397 T C 1.818 176.361 174.700 -0.262 0.000 1.036 397 T CA 1.608 63.581 62.100 -0.211 0.000 1.148 397 T CB -1.022 67.737 68.868 -0.181 0.000 0.856 397 T HN 0.358 nan 8.240 nan 0.000 0.462 398 I N 2.184 122.513 120.570 -0.402 0.000 2.091 398 I HA -0.193 3.907 4.170 -0.118 0.000 0.240 398 I C 2.636 178.393 176.117 -0.600 0.000 1.046 398 I CA 1.347 62.234 61.300 -0.688 0.000 1.306 398 I CB -1.670 35.798 38.000 -0.886 0.000 1.018 398 I HN 0.358 nan 8.210 nan 0.000 0.404 399 L N 0.075 121.238 121.223 -0.101 0.000 1.973 399 L HA -0.189 4.080 4.340 -0.118 0.000 0.208 399 L C 2.525 179.526 176.870 0.218 0.000 1.073 399 L CA 1.399 56.455 54.840 0.360 0.000 0.746 399 L CB -0.923 41.290 42.059 0.255 0.000 0.891 399 L HN 0.211 nan 8.230 nan 0.000 0.433 400 E N 0.505 120.742 120.200 0.061 0.000 2.082 400 E HA -0.308 3.971 4.350 -0.118 0.000 0.215 400 E C 1.873 178.515 176.600 0.069 0.000 1.048 400 E CA 2.007 58.437 56.400 0.051 0.000 0.869 400 E CB -0.392 29.303 29.700 -0.007 0.000 0.773 400 E HN 0.498 nan 8.360 nan 0.000 0.466 401 D N -0.078 120.324 120.400 0.002 0.000 2.133 401 D HA -0.169 4.400 4.640 -0.118 0.000 0.195 401 D C 0.354 176.729 176.300 0.126 0.000 0.997 401 D CA 0.629 54.635 54.000 0.009 0.000 0.840 401 D CB -0.314 40.434 40.800 -0.086 0.000 0.947 401 D HN 0.190 nan 8.370 nan 0.000 0.452 402 W N 2.534 123.862 121.300 0.045 0.000 2.534 402 W HA 0.022 4.611 4.660 -0.117 0.000 0.340 402 W C 1.074 177.626 176.519 0.055 0.000 1.352 402 W CA 0.155 57.537 57.345 0.062 0.000 1.305 402 W CB -0.879 28.625 29.460 0.072 0.000 1.299 402 W HN -0.019 nan 8.180 nan 0.000 0.572 439 D N 2.702 123.125 120.400 0.039 0.000 2.325 439 D HA 0.196 4.766 4.640 -0.118 0.000 0.251 439 D C -1.451 174.907 176.300 0.097 0.000 1.196 439 D CA -1.963 52.078 54.000 0.068 0.000 0.866 439 D CB 1.368 42.220 40.800 0.086 0.000 1.101 439 D HN 0.097 nan 8.370 nan 0.000 0.476 440 P HA -0.078 nan 4.420 nan 0.000 0.225 440 P C 0.426 177.895 177.300 0.282 0.000 1.148 440 P CA 0.782 63.970 63.100 0.146 0.000 0.779 440 P CB 0.229 31.989 31.700 0.099 0.000 0.780 441 L N -0.983 120.423 121.223 0.305 0.000 3.141 441 L HA 0.355 4.624 4.340 -0.118 0.000 0.263 441 L C 1.835 178.938 176.870 0.388 0.000 1.312 441 L CA -0.181 54.969 54.840 0.516 0.000 1.012 441 L CB 0.275 42.652 42.059 0.529 0.000 1.408 441 L HN -0.220 nan 8.230 nan 0.000 0.559 442 K N 1.099 121.634 120.400 0.226 0.000 2.284 442 K HA 0.035 4.284 4.320 -0.118 0.000 0.198 442 K C 1.706 178.302 176.600 -0.007 0.000 1.048 442 K CA 0.665 57.011 56.287 0.098 0.000 0.987 442 K CB 0.435 32.969 32.500 0.056 0.000 0.800 442 K HN 0.067 nan 8.250 nan 0.000 0.486 443 K N 0.216 120.563 120.400 -0.088 0.000 2.505 443 K HA 0.036 4.285 4.320 -0.118 0.000 0.192 443 K C -0.503 175.681 176.600 -0.693 0.000 1.025 443 K CA 0.173 56.233 56.287 -0.378 0.000 1.086 443 K CB -0.164 32.070 32.500 -0.444 0.000 0.840 443 K HN 0.117 nan 8.250 nan 0.000 0.514 444 Y N 0.420 120.617 120.300 -0.172 0.000 2.630 444 Y HA 0.381 4.860 4.550 -0.118 0.000 0.337 444 Y C 0.175 175.726 175.900 -0.581 0.000 1.051 444 Y CA -1.047 56.795 58.100 -0.430 0.000 1.121 444 Y CB 1.864 39.998 38.460 -0.543 0.000 1.299 444 Y HN -0.223 nan 8.280 nan 0.000 0.498 445 T N 2.080 116.231 114.554 -0.672 0.000 2.890 445 T HA 0.623 4.902 4.350 -0.118 0.000 0.295 445 T C -1.248 173.066 174.700 -0.643 0.000 0.993 445 T CA -0.686 61.087 62.100 -0.544 0.000 0.979 445 T CB 0.015 68.726 68.868 -0.262 0.000 0.967 445 T HN 0.312 nan 8.240 nan 0.000 0.441 446 F N 0.375 120.358 119.950 0.054 0.000 2.593 446 F HA 0.513 4.970 4.527 -0.118 0.000 0.320 446 F C -0.134 175.722 175.800 0.094 0.000 1.060 446 F CA -1.563 56.452 58.000 0.025 0.000 0.940 446 F CB 1.161 40.173 39.000 0.020 0.000 1.268 446 F HN 0.492 nan 8.300 nan 0.000 0.475 447 W N 4.313 125.625 121.300 0.020 0.000 2.712 447 W HA 0.057 4.646 4.660 -0.118 0.000 0.345 447 W C -0.227 176.356 176.519 0.106 0.000 1.424 447 W CA -0.186 57.136 57.345 -0.039 0.000 1.375 447 W CB -0.212 29.054 29.460 -0.324 0.000 1.483 447 W HN 0.470 nan 8.180 nan 0.000 0.561 448 E N 4.085 124.584 120.200 0.498 0.000 2.360 448 E HA 0.200 4.479 4.350 -0.118 0.000 0.269 448 E C -0.462 176.424 176.600 0.478 0.000 1.022 448 E CA -0.136 56.531 56.400 0.445 0.000 0.887 448 E CB 1.454 31.370 29.700 0.360 0.000 0.990 448 E HN 0.195 nan 8.360 nan 0.000 0.426 449 V N 3.004 123.111 119.914 0.323 0.000 2.577 449 V HA 0.332 4.381 4.120 -0.118 0.000 0.303 449 V C 0.044 176.261 176.094 0.205 0.000 1.042 449 V CA -1.089 61.342 62.300 0.218 0.000 0.872 449 V CB 1.931 33.796 31.823 0.070 0.000 0.998 449 V HN 0.529 nan 8.190 nan 0.000 0.423 450 N N 4.038 122.841 118.700 0.172 0.000 2.446 450 N HA 0.489 5.159 4.740 -0.118 0.000 0.265 450 N C -0.345 175.196 175.510 0.052 0.000 0.975 450 N CA -0.430 52.699 53.050 0.131 0.000 0.928 450 N CB 2.121 40.664 38.487 0.095 0.000 1.160 450 N HN 0.763 nan 8.380 nan 0.000 0.495 451 L N 3.455 124.684 121.223 0.010 0.000 2.766 451 L HA 0.200 4.469 4.340 -0.118 0.000 0.242 451 L C 1.942 178.852 176.870 0.066 0.000 1.136 451 L CA -0.085 54.746 54.840 -0.015 0.000 0.933 451 L CB 0.278 42.240 42.059 -0.161 0.000 1.241 451 L HN 0.473 nan 8.230 nan 0.000 0.522 452 K N 0.743 121.123 120.400 -0.034 0.000 2.059 452 K HA -0.224 4.025 4.320 -0.118 0.000 0.212 452 K C 0.712 177.277 176.600 -0.059 0.000 1.050 452 K CA 1.574 57.776 56.287 -0.143 0.000 0.927 452 K CB 0.001 32.434 32.500 -0.111 0.000 0.714 452 K HN 0.125 nan 8.250 nan 0.000 0.447 453 E N 0.022 120.238 120.200 0.026 0.000 2.370 453 E HA 0.047 4.326 4.350 -0.118 0.000 0.194 453 E C 0.556 177.226 176.600 0.116 0.000 1.057 453 E CA 0.142 56.586 56.400 0.073 0.000 1.011 453 E CB 0.590 30.328 29.700 0.064 0.000 1.132 453 E HN 0.087 nan 8.360 nan 0.000 0.450 454 K N -0.656 119.830 120.400 0.144 0.000 2.387 454 K HA 0.178 4.427 4.320 -0.118 0.000 0.197 454 K C 0.143 176.866 176.600 0.204 0.000 1.127 454 K CA -0.071 56.299 56.287 0.138 0.000 0.950 454 K CB 0.113 32.641 32.500 0.046 0.000 1.017 454 K HN 0.082 nan 8.250 nan 0.000 0.519 455 F N 2.183 122.063 119.950 -0.117 0.000 2.635 455 F HA -0.060 4.397 4.527 -0.118 0.000 0.379 455 F C 1.081 177.042 175.800 0.268 0.000 1.094 455 F CA 0.671 58.632 58.000 -0.064 0.000 1.300 455 F CB 0.237 38.955 39.000 -0.471 0.000 1.035 455 F HN -0.206 nan 8.300 nan 0.000 0.581 456 S N 1.720 117.817 115.700 0.662 0.000 2.548 456 S HA 0.694 5.093 4.470 -0.118 0.000 0.276 456 S C 0.303 175.209 174.600 0.510 0.000 1.129 456 S CA -0.172 58.421 58.200 0.655 0.000 0.931 456 S CB 1.499 65.068 63.200 0.614 0.000 1.068 456 S HN 0.763 nan 8.310 nan 0.000 0.480 457 A N 2.752 125.719 122.820 0.244 0.000 1.898 457 A HA 0.140 4.390 4.320 -0.118 0.000 0.214 457 A C 0.474 178.028 177.584 -0.050 0.000 1.183 457 A CA 1.031 52.757 52.037 -0.518 0.000 0.622 457 A CB -0.768 17.914 19.000 -0.531 0.000 0.824 457 A HN 0.910 nan 8.150 nan 0.000 0.444 458 D N 0.809 121.257 120.400 0.079 0.000 2.349 458 D HA 0.203 4.773 4.640 -0.118 0.000 0.266 458 D C 0.327 176.699 176.300 0.120 0.000 1.293 458 D CA -0.061 53.983 54.000 0.074 0.000 0.926 458 D CB 0.188 41.006 40.800 0.029 0.000 1.090 458 D HN 0.359 nan 8.370 nan 0.000 0.502 459 L N 0.744 122.058 121.223 0.151 0.000 2.612 459 L HA 0.112 4.382 4.340 -0.118 0.000 0.230 459 L C 0.505 177.420 176.870 0.075 0.000 1.140 459 L CA 0.038 55.016 54.840 0.229 0.000 0.896 459 L CB -0.302 41.930 42.059 0.288 0.000 1.065 459 L HN 0.141 nan 8.230 nan 0.000 0.447 460 D N -0.210 120.183 120.400 -0.013 0.000 2.363 460 D HA -0.069 4.500 4.640 -0.118 0.000 0.226 460 D C 1.418 177.636 176.300 -0.135 0.000 1.020 460 D CA 0.569 54.538 54.000 -0.052 0.000 0.892 460 D CB 0.193 40.967 40.800 -0.044 0.000 0.900 460 D HN 0.264 nan 8.370 nan 0.000 0.531 461 Q N -0.450 119.180 119.800 -0.283 0.000 2.135 461 Q HA 0.243 4.512 4.340 -0.118 0.000 0.222 461 Q C -0.613 174.869 176.000 -0.863 0.000 0.808 461 Q CA -0.038 55.439 55.803 -0.544 0.000 1.049 461 Q CB 0.917 29.279 28.738 -0.627 0.000 1.168 461 Q HN 0.267 nan 8.270 nan 0.000 0.483 462 F N 0.497 120.361 119.950 -0.143 0.000 2.613 462 F HA 0.334 4.791 4.527 -0.117 0.000 0.310 462 F C -1.645 174.120 175.800 -0.058 0.000 1.085 462 F CA -2.010 55.874 58.000 -0.194 0.000 0.945 462 F CB 1.881 40.521 39.000 -0.600 0.000 1.298 462 F HN -0.267 nan 8.300 nan 0.000 0.455 463 P HA -0.143 nan 4.420 nan 0.000 0.216 463 P C 1.792 179.171 177.300 0.131 0.000 1.153 463 P CA 1.339 64.503 63.100 0.107 0.000 0.844 463 P CB 0.806 32.545 31.700 0.066 0.000 0.787 464 L N -0.169 121.155 121.223 0.168 0.000 1.970 464 L HA -0.122 4.147 4.340 -0.118 0.000 0.212 464 L C 2.617 179.645 176.870 0.263 0.000 1.071 464 L CA 2.413 57.332 54.840 0.132 0.000 0.751 464 L CB -1.488 40.624 42.059 0.089 0.000 0.889 464 L HN 0.026 nan 8.230 nan 0.000 0.432 465 G N -0.529 108.484 108.800 0.355 0.000 2.628 465 G HA2 -0.358 3.531 3.960 -0.118 0.000 0.217 465 G HA3 -0.358 3.531 3.960 -0.118 0.000 0.217 465 G C 1.536 176.582 174.900 0.243 0.000 1.240 465 G CA 1.078 46.393 45.100 0.359 0.000 0.792 465 G HN 0.353 nan 8.290 nan 0.000 0.593 466 R N 0.288 120.881 120.500 0.156 0.000 2.190 466 R HA -0.230 4.039 4.340 -0.118 0.000 0.255 466 R C 2.722 179.067 176.300 0.075 0.000 1.143 466 R CA 2.219 58.365 56.100 0.077 0.000 0.965 466 R CB -0.288 30.044 30.300 0.054 0.000 0.889 466 R HN 0.386 nan 8.270 nan 0.000 0.448 467 K N -0.575 119.908 120.400 0.139 0.000 1.984 467 K HA -0.151 4.098 4.320 -0.118 0.000 0.209 467 K C 1.889 178.622 176.600 0.222 0.000 1.046 467 K CA 1.499 57.900 56.287 0.190 0.000 0.934 467 K CB -0.443 32.218 32.500 0.269 0.000 0.717 467 K HN 0.042 nan 8.250 nan 0.000 0.438 468 F N 2.119 122.192 119.950 0.207 0.000 2.085 468 F HA -0.303 4.154 4.527 -0.118 0.000 0.299 468 F C 1.856 177.498 175.800 -0.262 0.000 1.096 468 F CA 1.358 59.307 58.000 -0.085 0.000 1.227 468 F CB -0.685 38.305 39.000 -0.016 0.000 0.983 468 F HN -0.071 nan 8.300 nan 0.000 0.482 469 L N 0.142 121.142 121.223 -0.372 0.000 2.021 469 L HA -0.237 4.032 4.340 -0.118 0.000 0.215 469 L C 2.346 178.981 176.870 -0.392 0.000 1.074 469 L CA 1.839 56.418 54.840 -0.435 0.000 0.760 469 L CB -0.910 41.054 42.059 -0.158 0.000 0.889 469 L HN 0.344 nan 8.230 nan 0.000 0.433 470 L N -1.343 119.734 121.223 -0.243 0.000 2.612 470 L HA -0.024 4.246 4.340 -0.118 0.000 0.230 470 L C 1.830 178.562 176.870 -0.230 0.000 1.140 470 L CA 0.078 54.803 54.840 -0.192 0.000 0.896 470 L CB -0.053 41.948 42.059 -0.096 0.000 1.065 470 L HN 0.451 nan 8.230 nan 0.000 0.447 471 Q N 0.008 119.578 119.800 -0.382 0.000 2.263 471 Q HA 0.164 4.433 4.340 -0.118 0.000 0.258 471 Q C 0.815 176.509 176.000 -0.509 0.000 0.993 471 Q CA -0.113 55.412 55.803 -0.464 0.000 0.820 471 Q CB 0.209 28.521 28.738 -0.710 0.000 1.737 471 Q HN 0.222 nan 8.270 nan 0.000 0.522 472 L N 0.000 120.814 121.223 -0.682 0.000 2.949 472 L HA 0.000 4.269 4.340 -0.118 0.000 0.249 472 L CA 0.000 54.560 54.840 -0.466 0.000 0.813 472 L CB 0.000 41.774 42.059 -0.474 0.000 0.961 472 L HN 0.000 nan 8.230 nan 0.000 0.502