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 2jld_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTXFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE Q 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.585 174.600 -0.026 0.000 1.055 35 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 36 K N 1.849 122.232 120.400 -0.029 0.000 2.174 36 K HA 0.670 4.990 4.320 -0.000 0.000 0.275 36 K C -1.322 175.235 176.600 -0.071 0.000 1.015 36 K CA -0.323 55.935 56.287 -0.049 0.000 0.933 36 K CB 1.432 33.906 32.500 -0.044 0.000 1.025 36 K HN 0.249 nan 8.250 nan 0.000 0.463 37 V N 3.283 123.133 119.914 -0.108 0.000 2.487 37 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 37 V C -0.722 175.220 176.094 -0.254 0.000 1.028 37 V CA -0.786 61.416 62.300 -0.163 0.000 0.860 37 V CB 1.937 33.681 31.823 -0.132 0.000 0.991 37 V HN 0.902 nan 8.190 nan 0.000 0.427 38 T N 3.045 117.327 114.554 -0.453 0.000 2.779 38 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 38 T C -0.084 174.223 174.700 -0.655 0.000 0.987 38 T CA -0.383 61.363 62.100 -0.589 0.000 0.966 38 T CB 1.300 69.651 68.868 -0.861 0.000 0.933 38 T HN 0.655 nan 8.240 nan 0.000 0.442 39 T N 3.184 117.483 114.554 -0.425 0.000 2.792 39 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 39 T C -0.002 174.491 174.700 -0.345 0.000 0.990 39 T CA -0.683 61.204 62.100 -0.355 0.000 0.960 39 T CB 1.105 69.831 68.868 -0.236 0.000 0.939 39 T HN 0.610 nan 8.240 nan 0.000 0.439 40 V N 0.558 120.235 119.914 -0.395 0.000 3.102 40 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 40 V C -0.726 175.145 176.094 -0.371 0.000 1.135 40 V CA -1.029 60.999 62.300 -0.454 0.000 1.022 40 V CB 1.928 33.203 31.823 -0.913 0.000 1.056 40 V HN 0.558 nan 8.190 nan 0.000 0.436 41 V N 1.940 121.679 119.914 -0.291 0.000 2.398 41 V HA 0.905 5.025 4.120 -0.000 0.000 0.286 41 V C 0.440 176.426 176.094 -0.180 0.000 1.026 41 V CA 0.398 62.577 62.300 -0.202 0.000 0.868 41 V CB 0.944 32.700 31.823 -0.112 0.000 0.982 41 V HN 1.478 nan 8.190 nan 0.000 0.443 42 A N 3.366 126.080 122.820 -0.176 0.000 2.498 42 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 42 A C -0.239 177.287 177.584 -0.096 0.000 1.075 42 A CA -0.607 51.365 52.037 -0.108 0.000 0.714 42 A CB 1.753 20.696 19.000 -0.095 0.000 1.299 42 A HN 0.635 nan 8.150 nan 0.000 0.407 43 T N 3.718 118.115 114.554 -0.262 0.000 2.817 43 T HA 0.507 4.857 4.350 -0.000 0.000 0.293 43 T C -2.543 172.141 174.700 -0.027 0.000 0.964 43 T CA -0.731 61.209 62.100 -0.266 0.000 1.085 43 T CB 0.803 69.255 68.868 -0.693 0.000 0.921 43 T HN 0.415 nan 8.240 nan 0.000 0.502 44 P HA 0.123 nan 4.420 nan 0.000 0.267 44 P C 1.154 178.543 177.300 0.149 0.000 1.200 44 P CA -0.059 63.111 63.100 0.116 0.000 0.772 44 P CB 0.390 32.135 31.700 0.075 0.000 0.855 45 G N 1.924 110.772 108.800 0.079 0.000 2.408 45 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 45 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 45 G C 0.202 175.155 174.900 0.089 0.000 1.150 45 G CA 0.769 45.954 45.100 0.143 0.000 0.776 45 G HN 0.549 nan 8.290 nan 0.000 0.542 46 Q N -2.111 117.710 119.800 0.036 0.000 2.445 46 Q HA 0.585 4.925 4.340 -0.000 0.000 0.281 46 Q C 0.385 176.410 176.000 0.042 0.000 1.101 46 Q CA -0.148 55.674 55.803 0.032 0.000 0.833 46 Q CB 2.054 30.795 28.738 0.005 0.000 1.416 46 Q HN 0.523 nan 8.270 nan 0.000 0.451 47 G N 0.775 109.601 108.800 0.043 0.000 2.642 47 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.231 47 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.231 47 G C -2.372 172.561 174.900 0.056 0.000 1.338 47 G CA -0.683 44.442 45.100 0.043 0.000 0.883 47 G HN 0.610 nan 8.290 nan 0.000 0.570 48 P HA 0.372 nan 4.420 nan 0.000 0.275 48 P C -0.689 176.649 177.300 0.063 0.000 1.227 48 P CA -0.113 63.019 63.100 0.054 0.000 0.781 48 P CB 1.009 32.735 31.700 0.043 0.000 0.906 49 D N 3.122 123.563 120.400 0.069 0.000 2.489 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.237 49 D C -0.398 175.931 176.300 0.048 0.000 1.212 49 D CA 0.128 54.170 54.000 0.070 0.000 1.058 49 D CB -0.329 40.521 40.800 0.084 0.000 1.098 49 D HN 0.167 nan 8.370 nan 0.000 0.509 50 R N 4.325 124.851 120.500 0.043 0.000 2.422 50 R HA 0.337 4.677 4.340 -0.000 0.000 0.307 50 R C -2.420 173.896 176.300 0.027 0.000 1.004 50 R CA -1.746 54.373 56.100 0.032 0.000 0.882 50 R CB 1.789 32.109 30.300 0.033 0.000 1.164 50 R HN 0.279 nan 8.270 nan 0.000 0.489 51 P HA 0.004 nan 4.420 nan 0.000 0.269 51 P C -0.707 176.583 177.300 -0.016 0.000 1.215 51 P CA -0.022 63.070 63.100 -0.014 0.000 0.780 51 P CB 0.747 32.431 31.700 -0.028 0.000 0.898 52 Q N 0.380 120.154 119.800 -0.044 0.000 2.433 52 Q HA 0.356 4.696 4.340 -0.000 0.000 0.279 52 Q C -0.803 175.099 176.000 -0.163 0.000 1.105 52 Q CA -0.845 54.914 55.803 -0.075 0.000 0.815 52 Q CB 2.382 31.098 28.738 -0.037 0.000 1.403 52 Q HN 0.395 nan 8.270 nan 0.000 0.435 53 E N 1.187 121.294 120.200 -0.155 0.000 2.081 53 E HA 0.330 4.680 4.350 -0.000 0.000 0.281 53 E C -1.411 175.049 176.600 -0.233 0.000 0.986 53 E CA -0.326 55.964 56.400 -0.183 0.000 0.796 53 E CB 1.050 30.673 29.700 -0.128 0.000 1.085 53 E HN 0.205 nan 8.360 nan 0.000 0.398 54 V N 3.578 123.307 119.914 -0.309 0.000 2.384 54 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 54 V C -0.279 175.688 176.094 -0.211 0.000 1.020 54 V CA -0.639 61.473 62.300 -0.313 0.000 0.850 54 V CB 1.788 33.297 31.823 -0.524 0.000 0.987 54 V HN 0.574 nan 8.190 nan 0.000 0.436 55 S N 4.651 120.269 115.700 -0.138 0.000 2.454 55 S HA 0.832 5.302 4.470 -0.000 0.000 0.306 55 S C -1.071 173.505 174.600 -0.040 0.000 1.100 55 S CA -0.530 57.566 58.200 -0.172 0.000 1.087 55 S CB 1.077 64.192 63.200 -0.143 0.000 1.019 55 S HN 0.735 nan 8.310 nan 0.000 0.480 56 Y N -0.624 119.618 120.300 -0.097 0.000 2.597 56 Y HA 0.856 5.406 4.550 -0.000 0.000 0.340 56 Y C -0.352 175.512 175.900 -0.060 0.000 1.097 56 Y CA -0.944 57.117 58.100 -0.064 0.000 1.037 56 Y CB 1.252 39.682 38.460 -0.049 0.000 1.305 56 Y HN 0.488 nan 8.280 nan 0.000 0.463 57 T N -0.220 114.437 114.554 0.171 0.000 2.804 57 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 57 T C -1.292 173.468 174.700 0.100 0.000 1.099 57 T CA -0.103 62.048 62.100 0.084 0.000 1.011 57 T CB 0.905 69.781 68.868 0.013 0.000 1.291 57 T HN 0.855 nan 8.240 nan 0.000 0.523 58 D N 0.985 121.419 120.400 0.056 0.000 2.800 58 D HA -0.103 4.537 4.640 -0.000 0.000 0.232 58 D C -0.302 176.026 176.300 0.047 0.000 1.137 58 D CA 0.943 54.965 54.000 0.038 0.000 0.718 58 D CB -1.728 39.082 40.800 0.018 0.000 1.084 58 D HN 0.516 nan 8.370 nan 0.000 0.432 59 T N 1.078 115.677 114.554 0.076 0.000 2.799 59 T HA 0.279 4.628 4.350 -0.000 0.000 0.296 59 T C 0.695 175.464 174.700 0.114 0.000 0.947 59 T CA 0.197 62.351 62.100 0.089 0.000 1.141 59 T CB 0.869 69.783 68.868 0.076 0.000 0.891 59 T HN 0.053 nan 8.240 nan 0.000 0.533 60 K N 2.039 122.522 120.400 0.139 0.000 2.426 60 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 60 K C -0.947 175.755 176.600 0.170 0.000 0.941 60 K CA -0.940 55.426 56.287 0.132 0.000 0.808 60 K CB 2.174 34.708 32.500 0.057 0.000 1.265 60 K HN 0.237 nan 8.250 nan 0.000 0.432 61 V N 4.319 124.294 119.914 0.101 0.000 2.521 61 V HA 0.040 4.160 4.120 -0.000 0.000 0.286 61 V C 1.374 177.455 176.094 -0.022 0.000 1.034 61 V CA 0.236 62.500 62.300 -0.059 0.000 1.045 61 V CB 0.316 32.072 31.823 -0.111 0.000 0.974 61 V HN 0.735 nan 8.190 nan 0.000 0.480 62 I N 3.032 123.585 120.570 -0.029 0.000 2.296 62 I HA 0.274 4.444 4.170 -0.000 0.000 0.242 62 I C 1.225 177.358 176.117 0.026 0.000 1.087 62 I CA 1.317 62.633 61.300 0.028 0.000 1.393 62 I CB 0.015 38.054 38.000 0.066 0.000 1.093 62 I HN 0.782 nan 8.210 nan 0.000 0.421 63 G N 0.331 109.150 108.800 0.030 0.000 2.495 63 G HA2 0.421 4.380 3.960 -0.000 0.000 0.294 63 G HA3 0.421 4.380 3.960 -0.000 0.000 0.294 63 G C -1.987 173.000 174.900 0.145 0.000 1.397 63 G CA -0.586 44.572 45.100 0.097 0.000 0.790 63 G HN 0.396 nan 8.290 nan 0.000 0.486 64 N N -1.913 116.843 118.700 0.093 0.000 2.708 64 N HA 0.852 5.592 4.740 -0.000 0.000 0.257 64 N C 0.003 175.193 175.510 -0.533 0.000 1.373 64 N CA 0.018 52.937 53.050 -0.219 0.000 0.843 64 N CB 2.096 40.460 38.487 -0.206 0.000 1.503 64 N HN 1.681 nan 8.380 nan 0.000 0.504 65 G N -0.691 107.493 108.800 -1.028 0.000 2.399 65 G HA2 0.111 4.071 3.960 -0.000 0.000 0.256 65 G HA3 0.111 4.071 3.960 -0.000 0.000 0.256 65 G C -0.288 174.159 174.900 -0.756 0.000 1.236 65 G CA -0.139 44.491 45.100 -0.784 0.000 0.914 65 G HN 0.483 nan 8.290 nan 0.000 0.482 66 S N 0.229 115.663 115.700 -0.443 0.000 2.465 66 S HA -0.078 4.392 4.470 -0.000 0.000 0.241 66 S C 1.840 176.352 174.600 -0.147 0.000 1.000 66 S CA 2.274 60.348 58.200 -0.211 0.000 0.964 66 S CB -0.521 62.644 63.200 -0.058 0.000 0.763 66 S HN 0.643 nan 8.310 nan 0.000 0.512 67 F N 0.483 120.424 119.950 -0.016 0.000 2.780 67 F HA 0.521 5.048 4.527 -0.000 0.000 0.299 67 F C 1.269 177.070 175.800 0.002 0.000 1.146 67 F CA -0.178 57.816 58.000 -0.010 0.000 1.428 67 F CB -0.875 38.112 39.000 -0.021 0.000 1.115 67 F HN 0.228 nan 8.300 nan 0.000 0.583 68 G N 0.409 109.037 108.800 -0.286 0.000 2.445 68 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 68 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 68 G C -1.231 173.557 174.900 -0.187 0.000 1.217 68 G CA -0.579 44.450 45.100 -0.118 0.000 1.002 68 G HN 0.328 nan 8.290 nan 0.000 0.574 69 V N 0.225 120.129 119.914 -0.015 0.000 2.513 69 V HA 0.670 4.790 4.120 -0.000 0.000 0.299 69 V C 0.263 176.345 176.094 -0.020 0.000 1.035 69 V CA -0.678 61.567 62.300 -0.092 0.000 0.889 69 V CB 1.541 33.219 31.823 -0.242 0.000 0.988 69 V HN 0.985 nan 8.190 nan 0.000 0.440 70 V N 4.968 124.863 119.914 -0.032 0.000 2.409 70 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 70 V C -0.898 175.094 176.094 -0.170 0.000 1.020 70 V CA -0.691 61.610 62.300 0.001 0.000 0.848 70 V CB 1.226 33.093 31.823 0.074 0.000 0.990 70 V HN 0.741 nan 8.190 nan 0.000 0.430 71 Y N 2.174 122.505 120.300 0.051 0.000 2.488 71 Y HA 0.551 5.101 4.550 -0.000 0.000 0.325 71 Y C 0.442 176.337 175.900 -0.008 0.000 1.204 71 Y CA -0.510 57.599 58.100 0.016 0.000 1.229 71 Y CB 1.195 39.648 38.460 -0.011 0.000 1.274 71 Y HN 0.533 nan 8.280 nan 0.000 0.493 72 Q N 1.161 121.035 119.800 0.123 0.000 2.266 72 Q HA 0.814 5.154 4.340 -0.000 0.000 0.261 72 Q C -1.540 174.437 176.000 -0.039 0.000 0.985 72 Q CA -0.816 54.957 55.803 -0.050 0.000 0.873 72 Q CB 1.658 30.270 28.738 -0.210 0.000 1.306 72 Q HN 0.837 nan 8.270 nan 0.000 0.447 73 A N 2.954 125.708 122.820 -0.110 0.000 2.587 73 A HA 0.543 4.863 4.320 -0.000 0.000 0.293 73 A C -1.773 175.775 177.584 -0.061 0.000 1.087 73 A CA -0.771 51.221 52.037 -0.076 0.000 0.692 73 A CB 1.851 20.741 19.000 -0.184 0.000 1.291 73 A HN 0.665 nan 8.150 nan 0.000 0.407 74 K N 1.659 122.065 120.400 0.009 0.000 2.265 74 K HA 0.576 4.896 4.320 -0.000 0.000 0.267 74 K C -1.131 175.518 176.600 0.081 0.000 0.994 74 K CA -0.476 55.824 56.287 0.022 0.000 0.860 74 K CB 0.591 33.099 32.500 0.013 0.000 1.099 74 K HN 0.671 nan 8.250 nan 0.000 0.448 75 L N 4.989 126.259 121.223 0.077 0.000 2.477 75 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 75 L C 1.469 178.376 176.870 0.061 0.000 1.157 75 L CA -0.754 54.144 54.840 0.097 0.000 0.889 75 L CB 0.448 42.565 42.059 0.097 0.000 1.158 75 L HN 0.918 nan 8.230 nan 0.000 0.473 76 C N 1.663 120.991 119.300 0.046 0.000 2.401 76 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 76 C C 2.186 177.183 174.990 0.011 0.000 1.233 76 C CA 0.692 59.719 59.018 0.014 0.000 1.753 76 C CB -0.693 27.038 27.740 -0.015 0.000 2.029 76 C HN 0.899 nan 8.230 nan 0.000 0.478 77 D N 1.041 121.450 120.400 0.014 0.000 2.081 77 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 77 D C 2.379 178.692 176.300 0.022 0.000 0.986 77 D CA 2.231 56.240 54.000 0.014 0.000 0.837 77 D CB -0.723 40.088 40.800 0.018 0.000 0.985 77 D HN 0.598 nan 8.370 nan 0.000 0.448 78 S N -1.069 114.651 115.700 0.034 0.000 2.461 78 S HA 0.164 4.634 4.470 -0.000 0.000 0.228 78 S C 1.866 176.485 174.600 0.031 0.000 1.005 78 S CA 1.021 59.242 58.200 0.035 0.000 0.942 78 S CB 0.191 63.419 63.200 0.046 0.000 0.776 78 S HN 0.440 nan 8.310 nan 0.000 0.514 79 G N 1.136 109.955 108.800 0.031 0.000 2.162 79 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 79 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 79 G C -0.156 174.762 174.900 0.030 0.000 0.976 79 G CA 0.367 45.483 45.100 0.027 0.000 0.655 79 G HN 0.768 nan 8.290 nan 0.000 0.533 80 E N 0.126 120.351 120.200 0.042 0.000 2.338 80 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 80 E C 0.769 177.393 176.600 0.041 0.000 1.029 80 E CA -0.718 55.711 56.400 0.049 0.000 0.872 80 E CB 0.264 30.001 29.700 0.061 0.000 1.015 80 E HN 0.345 nan 8.360 nan 0.000 0.417 81 L N 4.814 126.058 121.223 0.035 0.000 2.380 81 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 81 L C 0.054 176.950 176.870 0.044 0.000 1.138 81 L CA -0.387 54.435 54.840 -0.031 0.000 0.832 81 L CB 0.866 42.848 42.059 -0.128 0.000 1.124 81 L HN 0.452 nan 8.230 nan 0.000 0.454 82 V N 0.127 120.041 119.914 -0.001 0.000 3.167 82 V HA 0.966 5.086 4.120 -0.000 0.000 0.310 82 V C -0.620 175.512 176.094 0.063 0.000 1.207 82 V CA -0.857 61.494 62.300 0.085 0.000 1.059 82 V CB 1.832 33.698 31.823 0.071 0.000 1.079 82 V HN 0.779 nan 8.190 nan 0.000 0.446 83 A N 1.523 124.422 122.820 0.131 0.000 2.350 83 A HA 0.926 5.246 4.320 -0.000 0.000 0.324 83 A C -0.737 176.902 177.584 0.092 0.000 1.118 83 A CA -0.729 51.391 52.037 0.138 0.000 0.783 83 A CB 0.989 20.106 19.000 0.195 0.000 1.236 83 A HN 0.935 nan 8.150 nan 0.000 0.457 84 I N 2.123 122.757 120.570 0.108 0.000 2.411 84 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 84 I C -0.019 176.211 176.117 0.187 0.000 1.012 84 I CA -0.404 60.960 61.300 0.106 0.000 1.119 84 I CB 1.745 39.763 38.000 0.031 0.000 1.261 84 I HN 0.672 nan 8.210 nan 0.000 0.448 85 K N 7.357 127.832 120.400 0.124 0.000 2.234 85 K HA 0.368 4.688 4.320 -0.000 0.000 0.277 85 K C -0.734 175.934 176.600 0.113 0.000 1.038 85 K CA -0.556 55.812 56.287 0.135 0.000 0.888 85 K CB 1.131 33.697 32.500 0.109 0.000 1.091 85 K HN 0.499 nan 8.250 nan 0.000 0.467 86 K N 4.527 125.024 120.400 0.162 0.000 2.358 86 K HA 0.303 4.623 4.320 -0.000 0.000 0.260 86 K C -1.038 175.679 176.600 0.195 0.000 0.956 86 K CA -0.777 55.603 56.287 0.154 0.000 0.834 86 K CB 1.405 34.026 32.500 0.201 0.000 1.102 86 K HN 0.484 nan 8.250 nan 0.000 0.431 87 V N 1.367 121.405 119.914 0.205 0.000 3.102 87 V HA 0.575 4.694 4.120 -0.000 0.000 0.312 87 V C -1.183 175.009 176.094 0.164 0.000 1.135 87 V CA -1.319 61.089 62.300 0.179 0.000 1.022 87 V CB 1.619 33.497 31.823 0.091 0.000 1.056 87 V HN 0.689 nan 8.190 nan 0.000 0.436 88 L N 2.315 123.533 121.223 -0.008 0.000 2.331 88 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 88 L C 0.049 176.832 176.870 -0.144 0.000 1.106 88 L CA 0.274 54.926 54.840 -0.313 0.000 0.824 88 L CB 1.111 42.978 42.059 -0.320 0.000 1.142 88 L HN 1.022 nan 8.230 nan 0.000 0.443 89 Q N 3.327 123.047 119.800 -0.133 0.000 2.303 89 Q HA 0.231 4.571 4.340 -0.000 0.000 0.257 89 Q C -0.873 175.106 176.000 -0.036 0.000 0.941 89 Q CA -0.274 55.527 55.803 -0.003 0.000 0.931 89 Q CB 0.877 29.695 28.738 0.132 0.000 1.215 89 Q HN 0.620 nan 8.270 nan 0.000 0.437 90 D N 3.319 123.709 120.400 -0.016 0.000 2.455 90 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 90 D C 0.635 176.926 176.300 -0.016 0.000 1.138 90 D CA 0.728 54.716 54.000 -0.020 0.000 0.877 90 D CB 1.130 41.925 40.800 -0.009 0.000 1.187 90 D HN 0.698 nan 8.370 nan 0.000 0.451 91 K N 3.522 123.908 120.400 -0.024 0.000 2.057 91 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 91 K C 2.297 178.886 176.600 -0.017 0.000 1.050 91 K CA 2.167 58.440 56.287 -0.024 0.000 0.935 91 K CB -1.171 31.314 32.500 -0.024 0.000 0.715 91 K HN 0.574 nan 8.250 nan 0.000 0.439 92 R N -0.687 119.806 120.500 -0.012 0.000 2.193 92 R HA 0.303 4.643 4.340 -0.000 0.000 0.213 92 R C 0.738 177.036 176.300 -0.003 0.000 1.055 92 R CA 1.118 57.214 56.100 -0.007 0.000 0.995 92 R CB -0.684 29.613 30.300 -0.005 0.000 0.893 92 R HN 0.487 nan 8.270 nan 0.000 0.459 93 F N -1.991 117.959 119.950 -0.000 0.000 2.613 93 F HA 0.733 5.260 4.527 -0.000 0.000 0.314 93 F C 0.567 176.374 175.800 0.011 0.000 1.075 93 F CA -1.813 56.190 58.000 0.004 0.000 0.945 93 F CB 1.306 40.309 39.000 0.005 0.000 1.310 93 F HN 0.494 nan 8.300 nan 0.000 0.467 94 K N 0.153 120.561 120.400 0.013 0.000 2.326 94 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 94 K C 0.068 176.677 176.600 0.015 0.000 1.018 94 K CA -0.459 55.841 56.287 0.022 0.000 0.962 94 K CB 0.073 32.581 32.500 0.015 0.000 0.953 94 K HN 0.803 nan 8.250 nan 0.000 0.475 95 N N 1.882 120.596 118.700 0.023 0.000 2.438 95 N HA -0.045 4.695 4.740 -0.000 0.000 0.267 95 N C 0.908 176.402 175.510 -0.027 0.000 1.222 95 N CA 0.122 53.173 53.050 0.003 0.000 0.930 95 N CB 0.530 39.019 38.487 0.003 0.000 1.083 95 N HN 0.660 nan 8.380 nan 0.000 0.476 96 R N 2.884 123.374 120.500 -0.017 0.000 2.105 96 R HA -0.183 4.156 4.340 -0.000 0.000 0.239 96 R C 1.591 177.870 176.300 -0.036 0.000 1.135 96 R CA 1.565 57.651 56.100 -0.023 0.000 0.967 96 R CB 0.050 30.347 30.300 -0.006 0.000 0.861 96 R HN 0.748 nan 8.270 nan 0.000 0.442 97 E N 0.214 120.400 120.200 -0.025 0.000 2.072 97 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 97 E C 2.021 178.570 176.600 -0.084 0.000 0.982 97 E CA 0.794 57.186 56.400 -0.014 0.000 0.803 97 E CB -0.088 29.627 29.700 0.025 0.000 0.755 97 E HN 0.160 nan 8.360 nan 0.000 0.453 98 L N 1.488 122.635 121.223 -0.127 0.000 2.013 98 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 98 L C 2.201 178.927 176.870 -0.240 0.000 1.073 98 L CA 1.996 56.692 54.840 -0.240 0.000 0.753 98 L CB -0.534 41.336 42.059 -0.314 0.000 0.890 98 L HN 0.217 nan 8.230 nan 0.000 0.432 99 Q N -0.893 118.805 119.800 -0.170 0.000 2.167 99 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 99 Q C 2.310 178.213 176.000 -0.162 0.000 0.970 99 Q CA 1.735 57.448 55.803 -0.149 0.000 0.855 99 Q CB -0.150 28.531 28.738 -0.095 0.000 0.911 99 Q HN 0.585 nan 8.270 nan 0.000 0.438 100 I N 0.146 120.623 120.570 -0.155 0.000 2.202 100 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 100 I C 2.159 178.107 176.117 -0.282 0.000 1.091 100 I CA 0.778 61.958 61.300 -0.199 0.000 1.368 100 I CB -0.136 37.788 38.000 -0.126 0.000 1.058 100 I HN 0.264 nan 8.210 nan 0.000 0.410 101 M N 0.132 119.570 119.600 -0.270 0.000 2.213 101 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 101 M C 2.280 178.447 176.300 -0.222 0.000 1.062 101 M CA 1.603 56.727 55.300 -0.292 0.000 1.105 101 M CB -1.219 31.247 32.600 -0.223 0.000 1.385 101 M HN 0.179 nan 8.290 nan 0.000 0.417 102 R N -0.065 120.313 120.500 -0.202 0.000 2.148 102 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 102 R C 1.920 178.143 176.300 -0.129 0.000 1.103 102 R CA 0.908 56.924 56.100 -0.141 0.000 0.983 102 R CB -0.081 30.137 30.300 -0.138 0.000 0.874 102 R HN 0.433 nan 8.270 nan 0.000 0.451 103 K N 0.167 120.446 120.400 -0.202 0.000 2.365 103 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 103 K C 0.350 176.793 176.600 -0.263 0.000 1.042 103 K CA 0.406 56.539 56.287 -0.257 0.000 0.987 103 K CB 0.269 32.509 32.500 -0.433 0.000 0.779 103 K HN 0.089 nan 8.250 nan 0.000 0.484 104 L N 1.522 122.621 121.223 -0.206 0.000 2.307 104 L HA 0.261 4.601 4.340 -0.000 0.000 0.282 104 L C -0.775 176.146 176.870 0.085 0.000 1.051 104 L CA -0.674 54.150 54.840 -0.028 0.000 0.804 104 L CB 1.077 43.065 42.059 -0.118 0.000 1.197 104 L HN -0.056 nan 8.230 nan 0.000 0.431 105 D N 2.288 122.833 120.400 0.242 0.000 2.375 105 D HA 0.316 4.956 4.640 -0.000 0.000 0.241 105 D C -1.207 175.029 176.300 -0.106 0.000 1.361 105 D CA -0.159 53.876 54.000 0.059 0.000 0.995 105 D CB 0.719 41.562 40.800 0.072 0.000 1.312 105 D HN 0.465 nan 8.370 nan 0.000 0.576 106 H N 2.469 121.369 119.070 -0.284 0.000 3.085 106 H HA 0.158 4.714 4.556 -0.000 0.000 0.356 106 H C 1.017 176.201 175.328 -0.240 0.000 1.178 106 H CA -0.534 55.252 56.048 -0.436 0.000 1.214 106 H CB 1.542 30.843 29.762 -0.769 0.000 1.881 106 H HN 0.517 nan 8.280 nan 0.000 0.538 107 C N 1.922 120.915 119.300 -0.512 0.000 2.437 107 C HA 0.085 4.545 4.460 -0.000 0.000 0.283 107 C C 1.040 175.983 174.990 -0.078 0.000 1.424 107 C CA 0.519 59.378 59.018 -0.266 0.000 1.782 107 C CB -1.416 26.130 27.740 -0.322 0.000 1.833 107 C HN 0.610 nan 8.230 nan 0.000 0.532 108 N N 0.482 119.272 118.700 0.149 0.000 2.321 108 N HA 0.481 5.220 4.740 -0.000 0.000 0.242 108 N C -0.653 174.928 175.510 0.118 0.000 1.141 108 N CA -0.040 53.094 53.050 0.141 0.000 0.864 108 N CB 0.266 38.844 38.487 0.151 0.000 1.100 108 N HN 0.561 nan 8.380 nan 0.000 0.510 109 I N 0.792 121.433 120.570 0.117 0.000 2.619 109 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 109 I C -0.007 176.146 176.117 0.060 0.000 1.100 109 I CA -1.498 59.872 61.300 0.117 0.000 1.043 109 I CB 2.138 40.209 38.000 0.119 0.000 1.239 109 I HN -0.188 nan 8.210 nan 0.000 0.420 110 V N 2.862 122.822 119.914 0.077 0.000 2.599 110 V HA 0.240 4.360 4.120 -0.000 0.000 0.300 110 V C 0.373 176.469 176.094 0.003 0.000 1.034 110 V CA -0.348 61.972 62.300 0.033 0.000 1.115 110 V CB 0.421 32.272 31.823 0.047 0.000 0.934 110 V HN 0.872 nan 8.190 nan 0.000 0.485 111 R N 3.624 124.116 120.500 -0.014 0.000 2.390 111 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 111 R C -0.399 175.880 176.300 -0.035 0.000 1.070 111 R CA -0.852 55.225 56.100 -0.038 0.000 1.014 111 R CB 1.044 31.317 30.300 -0.045 0.000 1.007 111 R HN 0.858 nan 8.270 nan 0.000 0.466 112 L N 5.387 126.580 121.223 -0.051 0.000 2.407 112 L HA 0.165 4.505 4.340 -0.000 0.000 0.282 112 L C 0.740 177.576 176.870 -0.056 0.000 1.110 112 L CA 0.610 55.434 54.840 -0.027 0.000 0.863 112 L CB 0.544 42.583 42.059 -0.033 0.000 1.207 112 L HN 0.746 nan 8.230 nan 0.000 0.454 113 R N 3.574 124.023 120.500 -0.085 0.000 2.057 113 R HA 0.139 4.479 4.340 -0.000 0.000 0.224 113 R C -0.489 175.484 176.300 -0.545 0.000 1.136 113 R CA 1.053 56.952 56.100 -0.336 0.000 0.968 113 R CB 0.105 30.215 30.300 -0.317 0.000 0.863 113 R HN 0.516 nan 8.270 nan 0.000 0.433 114 Y N -1.091 119.291 120.300 0.136 0.000 2.562 114 Y HA 0.352 4.902 4.550 -0.000 0.000 0.345 114 Y C -0.891 175.162 175.900 0.255 0.000 1.045 114 Y CA -1.800 56.391 58.100 0.152 0.000 1.028 114 Y CB 1.673 40.210 38.460 0.128 0.000 1.297 114 Y HN -0.071 nan 8.280 nan 0.000 0.463 115 F N 1.423 121.528 119.950 0.259 0.000 2.578 115 F HA 0.922 5.448 4.527 -0.000 0.000 0.311 115 F C -1.629 174.278 175.800 0.179 0.000 1.094 115 F CA -1.720 56.341 58.000 0.102 0.000 0.923 115 F CB 1.715 40.682 39.000 -0.053 0.000 1.230 115 F HN 0.324 nan 8.300 nan 0.000 0.450 116 F N 0.318 120.228 119.950 -0.067 0.000 2.662 116 F HA 0.759 5.286 4.527 -0.000 0.000 0.312 116 F C -2.253 173.439 175.800 -0.180 0.000 1.113 116 F CA -1.947 55.977 58.000 -0.128 0.000 0.951 116 F CB 1.165 40.141 39.000 -0.041 0.000 1.344 116 F HN 0.517 nan 8.300 nan 0.000 0.462 117 Y N 1.252 121.710 120.300 0.264 0.000 2.387 117 Y HA 0.691 5.241 4.550 -0.000 0.000 0.330 117 Y C 0.556 176.628 175.900 0.288 0.000 1.133 117 Y CA 0.026 58.237 58.100 0.184 0.000 1.152 117 Y CB 1.980 40.537 38.460 0.162 0.000 1.215 117 Y HN 0.937 nan 8.280 nan 0.000 0.466 118 S N 0.007 115.931 115.700 0.373 0.000 2.843 118 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 118 S C -0.851 173.934 174.600 0.309 0.000 1.206 118 S CA -0.556 57.839 58.200 0.325 0.000 0.875 118 S CB 1.060 64.464 63.200 0.340 0.000 1.248 118 S HN 0.708 nan 8.310 nan 0.000 0.555 122 K N 1.697 122.260 120.400 0.273 0.000 2.338 122 K HA 0.621 4.941 4.320 -0.000 0.000 0.290 122 K C 0.258 176.979 176.600 0.201 0.000 1.069 122 K CA 0.237 56.650 56.287 0.211 0.000 0.941 122 K CB 0.159 32.767 32.500 0.180 0.000 1.023 122 K HN 0.824 nan 8.250 nan 0.000 0.477 123 K N 0.475 120.947 120.400 0.120 0.000 2.258 123 K HA 0.415 4.735 4.320 -0.000 0.000 0.264 123 K C 0.950 177.597 176.600 0.079 0.000 1.007 123 K CA 0.358 56.703 56.287 0.097 0.000 0.941 123 K CB -1.051 31.487 32.500 0.064 0.000 0.966 123 K HN 1.225 nan 8.250 nan 0.000 0.480 124 D N -0.116 120.328 120.400 0.073 0.000 2.837 124 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 124 D C 0.052 176.381 176.300 0.049 0.000 1.152 124 D CA 1.739 55.772 54.000 0.054 0.000 0.736 124 D CB -1.880 38.941 40.800 0.035 0.000 1.084 124 D HN 0.760 nan 8.370 nan 0.000 0.429 125 E N -1.798 118.448 120.200 0.076 0.000 2.367 125 E HA 0.630 4.980 4.350 -0.000 0.000 0.273 125 E C -0.666 175.971 176.600 0.061 0.000 0.903 125 E CA -0.765 55.651 56.400 0.027 0.000 0.764 125 E CB 2.719 32.395 29.700 -0.039 0.000 1.252 125 E HN 0.317 nan 8.360 nan 0.000 0.446 126 V N 2.197 122.095 119.914 -0.027 0.000 2.472 126 V HA 0.349 4.469 4.120 -0.000 0.000 0.290 126 V C -1.043 175.023 176.094 -0.047 0.000 1.037 126 V CA -0.585 61.755 62.300 0.067 0.000 0.908 126 V CB 0.458 32.321 31.823 0.067 0.000 0.985 126 V HN 0.535 nan 8.190 nan 0.000 0.454 127 Y N 3.546 123.930 120.300 0.140 0.000 2.341 127 Y HA 0.568 5.118 4.550 -0.000 0.000 0.338 127 Y C -0.109 175.835 175.900 0.073 0.000 0.965 127 Y CA -0.915 57.244 58.100 0.098 0.000 1.108 127 Y CB 1.820 40.315 38.460 0.057 0.000 1.180 127 Y HN 0.562 nan 8.280 nan 0.000 0.458 128 L N 5.243 126.546 121.223 0.132 0.000 2.367 128 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 128 L C -0.633 176.127 176.870 -0.184 0.000 1.129 128 L CA 0.032 54.786 54.840 -0.144 0.000 0.839 128 L CB 0.085 42.087 42.059 -0.095 0.000 1.133 128 L HN 0.590 nan 8.230 nan 0.000 0.453 129 N N 6.586 125.014 118.700 -0.453 0.000 2.407 129 N HA 0.380 5.120 4.740 -0.000 0.000 0.277 129 N C -1.339 173.971 175.510 -0.333 0.000 0.995 129 N CA -0.510 52.227 53.050 -0.522 0.000 0.903 129 N CB 1.933 39.650 38.487 -1.284 0.000 1.218 129 N HN 0.541 nan 8.380 nan 0.000 0.487 130 L N 2.376 123.531 121.223 -0.113 0.000 2.287 130 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 130 L C -0.142 176.767 176.870 0.065 0.000 1.022 130 L CA -0.996 53.851 54.840 0.011 0.000 0.814 130 L CB 1.664 43.732 42.059 0.015 0.000 1.217 130 L HN 0.111 nan 8.230 nan 0.000 0.420 131 V N 5.664 125.669 119.914 0.151 0.000 2.385 131 V HA 0.397 4.517 4.120 -0.000 0.000 0.269 131 V C 0.198 176.367 176.094 0.125 0.000 1.043 131 V CA -0.170 62.235 62.300 0.175 0.000 0.906 131 V CB 1.268 33.288 31.823 0.329 0.000 0.995 131 V HN 0.533 nan 8.190 nan 0.000 0.467 132 L N 3.057 124.338 121.223 0.096 0.000 2.333 132 L HA 0.600 4.940 4.340 -0.000 0.000 0.263 132 L C -0.201 176.717 176.870 0.079 0.000 1.014 132 L CA -1.028 53.854 54.840 0.070 0.000 0.820 132 L CB 1.966 44.066 42.059 0.068 0.000 1.352 132 L HN 0.435 nan 8.230 nan 0.000 0.421 133 D N 0.547 120.979 120.400 0.053 0.000 2.506 133 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 133 D C -0.889 175.472 176.300 0.101 0.000 1.143 133 D CA 0.578 54.616 54.000 0.064 0.000 0.871 133 D CB 0.588 41.400 40.800 0.020 0.000 1.190 133 D HN 0.231 nan 8.370 nan 0.000 0.459 134 Y N 1.565 121.869 120.300 0.006 0.000 2.342 134 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 134 Y C -1.006 174.891 175.900 -0.005 0.000 1.067 134 Y CA -0.601 57.501 58.100 0.003 0.000 1.128 134 Y CB 0.967 39.433 38.460 0.010 0.000 1.200 134 Y HN 0.076 nan 8.280 nan 0.000 0.464 135 V N 8.430 127.798 119.914 -0.912 0.000 2.709 135 V HA 0.345 4.465 4.120 -0.000 0.000 0.308 135 V C -1.958 173.550 176.094 -0.977 0.000 1.062 135 V CA -1.556 60.324 62.300 -0.700 0.000 0.901 135 V CB 2.048 33.668 31.823 -0.338 0.000 1.003 135 V HN 0.754 nan 8.190 nan 0.000 0.425 136 P HA 0.151 nan 4.420 nan 0.000 0.236 136 P C 0.162 177.380 177.300 -0.138 0.000 1.177 136 P CA 0.752 63.674 63.100 -0.296 0.000 0.773 136 P CB 0.847 32.536 31.700 -0.019 0.000 0.878 137 E N -0.727 119.375 120.200 -0.164 0.000 2.429 137 E HA 0.398 4.748 4.350 -0.000 0.000 0.276 137 E C -0.433 176.093 176.600 -0.124 0.000 0.953 137 E CA -0.324 56.021 56.400 -0.091 0.000 0.787 137 E CB 2.535 32.200 29.700 -0.058 0.000 1.307 137 E HN -0.081 nan 8.360 nan 0.000 0.458 138 T N -2.953 111.555 114.554 -0.077 0.000 2.924 138 T HA 0.366 4.716 4.350 -0.000 0.000 0.291 138 T C 1.121 175.773 174.700 -0.079 0.000 1.045 138 T CA -0.656 61.390 62.100 -0.090 0.000 1.015 138 T CB 1.188 70.031 68.868 -0.041 0.000 1.103 138 T HN 0.062 nan 8.240 nan 0.000 0.496 139 V N 1.232 121.076 119.914 -0.118 0.000 2.407 139 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 139 V C 2.077 178.171 176.094 -0.001 0.000 1.055 139 V CA 1.965 64.204 62.300 -0.101 0.000 1.049 139 V CB -1.310 30.436 31.823 -0.128 0.000 0.662 139 V HN 0.923 nan 8.190 nan 0.000 0.455 140 Y N 1.380 121.626 120.300 -0.090 0.000 2.128 140 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 140 Y C 2.695 178.562 175.900 -0.055 0.000 1.154 140 Y CA 2.038 60.104 58.100 -0.058 0.000 1.149 140 Y CB -0.193 38.224 38.460 -0.070 0.000 0.976 140 Y HN 0.105 nan 8.280 nan 0.000 0.505 141 R N -0.800 119.694 120.500 -0.010 0.000 2.075 141 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 141 R C 2.252 178.456 176.300 -0.160 0.000 1.126 141 R CA 1.473 57.483 56.100 -0.149 0.000 0.963 141 R CB -0.601 29.684 30.300 -0.025 0.000 0.858 141 R HN 0.261 nan 8.270 nan 0.000 0.435 142 V N 0.938 120.860 119.914 0.014 0.000 2.261 142 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 142 V C 2.402 178.614 176.094 0.196 0.000 1.047 142 V CA 2.063 64.464 62.300 0.169 0.000 1.015 142 V CB -0.714 31.196 31.823 0.145 0.000 0.642 142 V HN 0.436 nan 8.190 nan 0.000 0.446 143 A N -0.167 122.687 122.820 0.057 0.000 1.908 143 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 143 A C 2.406 179.991 177.584 0.001 0.000 1.181 143 A CA 2.240 54.304 52.037 0.045 0.000 0.627 143 A CB -0.607 18.384 19.000 -0.017 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.445 144 R N -1.540 118.847 120.500 -0.189 0.000 2.092 144 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 144 R C 2.099 178.321 176.300 -0.129 0.000 1.119 144 R CA 1.426 57.380 56.100 -0.244 0.000 0.970 144 R CB -0.418 29.598 30.300 -0.473 0.000 0.864 144 R HN 0.650 nan 8.270 nan 0.000 0.440 145 H N -0.630 118.416 119.070 -0.041 0.000 2.319 145 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 145 H C 1.812 177.080 175.328 -0.099 0.000 1.092 145 H CA 1.904 57.898 56.048 -0.089 0.000 1.302 145 H CB -0.519 29.153 29.762 -0.149 0.000 1.373 145 H HN 0.326 nan 8.280 nan 0.000 0.497 146 Y N 0.097 120.445 120.300 0.081 0.000 2.263 146 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 146 Y C 3.068 178.982 175.900 0.023 0.000 1.130 146 Y CA 1.244 59.371 58.100 0.045 0.000 1.179 146 Y CB -0.103 38.380 38.460 0.038 0.000 0.998 146 Y HN 0.092 nan 8.280 nan 0.000 0.532 147 S N -0.378 115.414 115.700 0.153 0.000 2.368 147 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 147 S C 2.421 177.048 174.600 0.046 0.000 1.029 147 S CA 1.151 59.397 58.200 0.077 0.000 0.988 147 S CB -0.099 63.118 63.200 0.029 0.000 0.838 147 S HN 0.310 nan 8.310 nan 0.000 0.462 148 R N 0.707 121.223 120.500 0.028 0.000 2.120 148 R HA 0.206 4.545 4.340 -0.000 0.000 0.234 148 R C 2.338 178.651 176.300 0.021 0.000 1.123 148 R CA 1.000 57.111 56.100 0.018 0.000 0.975 148 R CB -1.467 28.840 30.300 0.012 0.000 0.866 148 R HN 0.585 nan 8.270 nan 0.000 0.446 149 A N 0.038 122.871 122.820 0.022 0.000 2.259 149 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 149 A C 0.777 178.383 177.584 0.036 0.000 1.201 149 A CA 0.331 52.375 52.037 0.011 0.000 0.824 149 A CB -0.373 18.608 19.000 -0.032 0.000 0.838 149 A HN 0.521 nan 8.150 nan 0.000 0.485 150 K N -1.403 119.025 120.400 0.048 0.000 3.069 150 K HA -0.165 4.155 4.320 -0.000 0.000 0.267 150 K C -0.051 176.594 176.600 0.074 0.000 1.082 150 K CA 1.201 57.519 56.287 0.052 0.000 0.782 150 K CB -1.699 30.822 32.500 0.035 0.000 1.230 150 K HN 0.558 nan 8.250 nan 0.000 0.488 151 Q N -1.026 118.845 119.800 0.118 0.000 2.495 151 Q HA 0.601 4.941 4.340 -0.000 0.000 0.283 151 Q C 0.148 176.258 176.000 0.184 0.000 1.097 151 Q CA -0.303 55.596 55.803 0.161 0.000 0.836 151 Q CB 2.294 31.163 28.738 0.218 0.000 1.426 151 Q HN 0.380 nan 8.270 nan 0.000 0.459 152 T N -1.624 113.007 114.554 0.128 0.000 2.932 152 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 152 T C -0.293 174.301 174.700 -0.177 0.000 1.039 152 T CA -0.830 61.279 62.100 0.015 0.000 1.024 152 T CB 0.978 69.847 68.868 0.003 0.000 1.090 152 T HN 0.507 nan 8.240 nan 0.000 0.496 153 L N 2.696 123.634 121.223 -0.476 0.000 2.490 153 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 153 L C -2.262 174.460 176.870 -0.246 0.000 1.201 153 L CA -1.207 53.182 54.840 -0.751 0.000 0.869 153 L CB -0.384 41.351 42.059 -0.541 0.000 1.123 153 L HN 0.499 nan 8.230 nan 0.000 0.484 154 P HA -0.036 nan 4.420 nan 0.000 0.265 154 P C 0.837 178.122 177.300 -0.025 0.000 1.187 154 P CA -0.149 62.956 63.100 0.009 0.000 0.766 154 P CB 0.513 32.274 31.700 0.102 0.000 0.820 155 V N 3.115 123.001 119.914 -0.046 0.000 2.490 155 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 155 V C 2.104 178.122 176.094 -0.126 0.000 1.061 155 V CA 1.472 63.750 62.300 -0.036 0.000 1.064 155 V CB -0.975 30.847 31.823 -0.001 0.000 0.670 155 V HN 0.573 nan 8.190 nan 0.000 0.461 156 I N -0.475 119.963 120.570 -0.220 0.000 2.286 156 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 156 I C 2.142 178.006 176.117 -0.422 0.000 1.115 156 I CA 1.825 62.918 61.300 -0.344 0.000 1.392 156 I CB -0.414 37.331 38.000 -0.425 0.000 1.065 156 I HN 0.319 nan 8.210 nan 0.000 0.418 157 Y N -0.349 119.766 120.300 -0.308 0.000 2.263 157 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 157 Y C 2.552 178.090 175.900 -0.604 0.000 1.130 157 Y CA 1.495 59.227 58.100 -0.613 0.000 1.179 157 Y CB -1.083 37.020 38.460 -0.595 0.000 0.998 157 Y HN -0.019 nan 8.280 nan 0.000 0.532 158 V N 0.300 120.152 119.914 -0.103 0.000 2.324 158 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 158 V C 2.170 178.365 176.094 0.169 0.000 1.060 158 V CA 2.066 64.407 62.300 0.068 0.000 1.042 158 V CB -0.632 31.280 31.823 0.149 0.000 0.650 158 V HN 0.346 nan 8.190 nan 0.000 0.450 159 K N -0.272 120.142 120.400 0.024 0.000 2.002 159 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 159 K C 2.179 178.911 176.600 0.220 0.000 1.048 159 K CA 1.428 57.735 56.287 0.034 0.000 0.930 159 K CB -0.370 31.946 32.500 -0.307 0.000 0.714 159 K HN 0.314 nan 8.250 nan 0.000 0.438 160 L N 0.020 121.235 121.223 -0.014 0.000 2.012 160 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 160 L C 2.454 179.447 176.870 0.204 0.000 1.073 160 L CA 1.326 56.171 54.840 0.009 0.000 0.748 160 L CB -0.459 41.533 42.059 -0.111 0.000 0.891 160 L HN 0.215 nan 8.230 nan 0.000 0.431 161 Y N -1.498 118.885 120.300 0.137 0.000 2.184 161 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 161 Y C 2.562 178.500 175.900 0.064 0.000 1.129 161 Y CA 0.635 58.785 58.100 0.084 0.000 1.144 161 Y CB -0.655 37.842 38.460 0.062 0.000 0.995 161 Y HN 0.109 nan 8.280 nan 0.000 0.513 162 M N -1.515 118.276 119.600 0.318 0.000 2.229 162 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 162 M C 2.123 178.507 176.300 0.141 0.000 1.063 162 M CA 1.219 56.638 55.300 0.198 0.000 1.114 162 M CB -1.513 31.359 32.600 0.453 0.000 1.387 162 M HN 0.373 nan 8.290 nan 0.000 0.420 163 Y N 1.578 121.883 120.300 0.008 0.000 2.145 163 Y HA -0.256 4.293 4.550 -0.000 0.000 0.286 163 Y C 2.412 178.236 175.900 -0.126 0.000 1.145 163 Y CA 1.950 59.821 58.100 -0.383 0.000 1.148 163 Y CB -0.233 37.918 38.460 -0.514 0.000 0.981 163 Y HN 0.302 nan 8.280 nan 0.000 0.507 164 Q N -0.531 119.347 119.800 0.130 0.000 2.124 164 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 164 Q C 2.161 178.123 176.000 -0.063 0.000 0.977 164 Q CA 1.556 57.385 55.803 0.043 0.000 0.850 164 Q CB -0.321 28.475 28.738 0.097 0.000 0.901 164 Q HN 0.513 nan 8.270 nan 0.000 0.429 165 L N -0.209 120.941 121.223 -0.121 0.000 2.017 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 165 L C 1.795 178.532 176.870 -0.222 0.000 1.073 165 L CA 1.772 56.474 54.840 -0.231 0.000 0.745 165 L CB -0.617 41.229 42.059 -0.354 0.000 0.894 165 L HN 0.058 nan 8.230 nan 0.000 0.432 166 F N 0.267 120.139 119.950 -0.131 0.000 2.171 166 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 166 F C 2.689 178.368 175.800 -0.202 0.000 1.090 166 F CA 1.346 59.249 58.000 -0.161 0.000 1.293 166 F CB -0.780 38.118 39.000 -0.170 0.000 1.013 166 F HN 0.074 nan 8.300 nan 0.000 0.486 167 R N 0.178 120.626 120.500 -0.087 0.000 2.083 167 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 167 R C 2.541 178.750 176.300 -0.152 0.000 1.137 167 R CA 1.866 57.914 56.100 -0.086 0.000 0.951 167 R CB -0.805 29.434 30.300 -0.103 0.000 0.851 167 R HN 0.403 nan 8.270 nan 0.000 0.434 168 S N 0.887 116.475 115.700 -0.186 0.000 2.383 168 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 168 S C 2.053 176.572 174.600 -0.134 0.000 1.030 168 S CA 1.092 59.140 58.200 -0.253 0.000 1.002 168 S CB -0.459 62.675 63.200 -0.110 0.000 0.829 168 S HN 0.249 nan 8.310 nan 0.000 0.467 169 L N 1.145 122.283 121.223 -0.142 0.000 2.072 169 L HA 0.086 4.426 4.340 -0.000 0.000 0.205 169 L C 3.230 179.886 176.870 -0.357 0.000 1.079 169 L CA 0.957 55.614 54.840 -0.305 0.000 0.752 169 L CB -0.888 41.006 42.059 -0.276 0.000 0.906 169 L HN 0.465 nan 8.230 nan 0.000 0.436 170 A N -0.501 122.252 122.820 -0.112 0.000 1.940 170 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 170 A C 2.169 179.798 177.584 0.074 0.000 1.176 170 A CA 1.721 53.761 52.037 0.004 0.000 0.631 170 A CB -0.783 18.262 19.000 0.074 0.000 0.814 170 A HN 0.486 nan 8.150 nan 0.000 0.446 171 Y N 1.186 121.433 120.300 -0.088 0.000 2.153 171 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 171 Y C 2.146 178.130 175.900 0.139 0.000 1.127 171 Y CA 1.781 59.870 58.100 -0.019 0.000 1.131 171 Y CB -0.350 38.001 38.460 -0.182 0.000 0.995 171 Y HN 0.391 nan 8.280 nan 0.000 0.505 172 I N -1.988 118.673 120.570 0.151 0.000 2.286 172 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 172 I C 1.883 178.178 176.117 0.296 0.000 1.115 172 I CA 2.030 63.455 61.300 0.209 0.000 1.392 172 I CB -1.014 37.169 38.000 0.304 0.000 1.065 172 I HN 0.264 nan 8.210 nan 0.000 0.418 173 H N 1.367 120.509 119.070 0.119 0.000 2.491 173 H HA -0.089 4.467 4.556 -0.000 0.000 0.290 173 H C 2.586 177.928 175.328 0.023 0.000 1.050 173 H CA 1.050 57.151 56.048 0.088 0.000 1.309 173 H CB 0.085 29.900 29.762 0.087 0.000 1.392 173 H HN 0.591 nan 8.280 nan 0.000 0.554 174 S N 0.485 116.218 115.700 0.055 0.000 2.453 174 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 174 S C 1.339 175.775 174.600 -0.272 0.000 1.005 174 S CA 0.555 58.673 58.200 -0.138 0.000 0.949 174 S CB -0.445 62.607 63.200 -0.247 0.000 0.774 174 S HN 0.238 nan 8.310 nan 0.000 0.510 175 F N 2.263 122.158 119.950 -0.092 0.000 2.773 175 F HA 0.388 4.915 4.527 -0.000 0.000 0.304 175 F C 1.987 177.769 175.800 -0.030 0.000 1.129 175 F CA -0.042 57.908 58.000 -0.083 0.000 1.378 175 F CB -0.521 38.398 39.000 -0.135 0.000 1.095 175 F HN 0.374 nan 8.300 nan 0.000 0.565 176 G N 1.139 110.017 108.800 0.131 0.000 2.180 176 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 176 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 176 G C 0.343 175.300 174.900 0.096 0.000 0.989 176 G CA 0.111 45.261 45.100 0.083 0.000 0.692 176 G HN 0.373 nan 8.290 nan 0.000 0.526 177 I N 0.375 121.048 120.570 0.172 0.000 2.371 177 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 177 I C 0.805 177.070 176.117 0.247 0.000 1.028 177 I CA -0.674 60.730 61.300 0.173 0.000 1.345 177 I CB 1.295 39.395 38.000 0.167 0.000 1.407 177 I HN 0.194 nan 8.210 nan 0.000 0.501 178 C N 6.681 126.087 119.300 0.177 0.000 2.351 178 C HA 0.280 4.740 4.460 -0.000 0.000 0.326 178 C C 1.721 176.838 174.990 0.212 0.000 1.272 178 C CA -0.424 58.715 59.018 0.202 0.000 1.650 178 C CB 0.543 28.350 27.740 0.111 0.000 2.257 178 C HN 0.886 nan 8.230 nan 0.000 0.505 179 H N 3.614 122.782 119.070 0.163 0.000 2.326 179 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 179 H C 1.217 176.534 175.328 -0.018 0.000 1.081 179 H CA 2.191 58.241 56.048 0.004 0.000 1.334 179 H CB 0.106 29.803 29.762 -0.108 0.000 1.385 179 H HN 0.881 nan 8.280 nan 0.000 0.504 180 R N -0.292 120.296 120.500 0.146 0.000 3.963 180 R HA -0.169 4.171 4.340 -0.000 0.000 0.394 180 R C -0.684 175.661 176.300 0.076 0.000 1.131 180 R CA 1.029 57.172 56.100 0.073 0.000 1.059 180 R CB -1.717 28.596 30.300 0.021 0.000 1.614 180 R HN 0.358 nan 8.270 nan 0.000 0.546 181 D N 0.197 120.736 120.400 0.232 0.000 3.453 181 D HA 0.166 4.806 4.640 -0.000 0.000 0.312 181 D C -0.568 175.808 176.300 0.126 0.000 1.349 181 D CA -0.298 53.798 54.000 0.159 0.000 0.739 181 D CB 0.319 41.154 40.800 0.059 0.000 1.312 181 D HN 0.029 nan 8.370 nan 0.000 0.628 182 I N 2.632 123.224 120.570 0.037 0.000 2.436 182 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 182 I C 0.626 176.586 176.117 -0.262 0.000 1.083 182 I CA 0.361 61.548 61.300 -0.188 0.000 1.372 182 I CB -0.050 37.876 38.000 -0.124 0.000 1.408 182 I HN 0.247 nan 8.210 nan 0.000 0.516 183 K N 6.297 126.459 120.400 -0.397 0.000 2.597 183 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 183 K C -2.943 173.391 176.600 -0.443 0.000 0.975 183 K CA -1.333 54.537 56.287 -0.694 0.000 0.867 183 K CB 1.472 33.589 32.500 -0.638 0.000 1.465 183 K HN -0.115 nan 8.250 nan 0.000 0.417 184 P HA -0.191 nan 4.420 nan 0.000 0.216 184 P C 0.889 178.136 177.300 -0.088 0.000 1.150 184 P CA 1.424 64.445 63.100 -0.131 0.000 0.843 184 P CB 0.179 31.916 31.700 0.063 0.000 0.787 185 Q N -1.421 118.297 119.800 -0.137 0.000 2.291 185 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 185 Q C 1.008 176.885 176.000 -0.205 0.000 0.970 185 Q CA 0.817 56.510 55.803 -0.183 0.000 0.876 185 Q CB -0.381 28.165 28.738 -0.319 0.000 0.935 185 Q HN 0.300 nan 8.270 nan 0.000 0.455 186 N N -0.090 118.475 118.700 -0.224 0.000 2.322 186 N HA 0.108 4.847 4.740 -0.000 0.000 0.194 186 N C -0.642 174.730 175.510 -0.231 0.000 1.126 186 N CA 0.341 53.254 53.050 -0.227 0.000 0.845 186 N CB 0.519 38.868 38.487 -0.229 0.000 0.976 186 N HN 0.149 nan 8.380 nan 0.000 0.475 187 L N 1.573 122.667 121.223 -0.214 0.000 2.295 187 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 187 L C -0.271 176.478 176.870 -0.203 0.000 1.018 187 L CA -0.445 54.268 54.840 -0.212 0.000 0.841 187 L CB 1.166 43.095 42.059 -0.218 0.000 1.218 187 L HN -0.220 nan 8.230 nan 0.000 0.424 188 L N 4.601 125.709 121.223 -0.191 0.000 2.350 188 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 188 L C -0.363 176.371 176.870 -0.227 0.000 1.099 188 L CA -0.443 54.277 54.840 -0.199 0.000 0.808 188 L CB 1.279 43.227 42.059 -0.186 0.000 1.149 188 L HN 0.465 nan 8.230 nan 0.000 0.442 189 L N 2.043 123.122 121.223 -0.240 0.000 2.408 189 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 189 L C -0.790 175.980 176.870 -0.167 0.000 0.986 189 L CA -0.603 54.080 54.840 -0.261 0.000 0.820 189 L CB 2.482 44.320 42.059 -0.368 0.000 1.303 189 L HN 0.539 nan 8.230 nan 0.000 0.411 190 D N 4.658 124.995 120.400 -0.104 0.000 2.313 190 D HA 0.209 4.849 4.640 -0.000 0.000 0.239 190 D C -1.700 174.599 176.300 -0.003 0.000 1.142 190 D CA -1.697 52.271 54.000 -0.054 0.000 0.847 190 D CB 2.174 42.956 40.800 -0.030 0.000 1.082 190 D HN 0.243 nan 8.370 nan 0.000 0.480 191 P HA -0.074 nan 4.420 nan 0.000 0.222 191 P C 0.385 177.714 177.300 0.049 0.000 1.147 191 P CA 0.787 63.896 63.100 0.016 0.000 0.790 191 P CB 0.737 32.436 31.700 -0.001 0.000 0.780 192 D N -0.834 119.594 120.400 0.048 0.000 2.323 192 D HA -0.036 4.604 4.640 -0.000 0.000 0.218 192 D C 1.876 178.220 176.300 0.074 0.000 0.973 192 D CA 1.675 55.710 54.000 0.059 0.000 0.890 192 D CB -0.406 40.418 40.800 0.039 0.000 1.011 192 D HN 0.287 nan 8.370 nan 0.000 0.499 193 T N -2.325 112.268 114.554 0.065 0.000 3.044 193 T HA 0.462 4.812 4.350 -0.000 0.000 0.250 193 T C 1.323 176.078 174.700 0.092 0.000 1.081 193 T CA 0.733 62.868 62.100 0.059 0.000 1.040 193 T CB 0.568 69.453 68.868 0.028 0.000 0.962 193 T HN 0.131 nan 8.240 nan 0.000 0.506 194 A N 0.185 123.097 122.820 0.153 0.000 2.899 194 A HA -0.105 4.215 4.320 -0.000 0.000 0.257 194 A C 0.419 178.129 177.584 0.209 0.000 1.335 194 A CA 0.639 52.842 52.037 0.275 0.000 0.924 194 A CB -2.679 16.496 19.000 0.291 0.000 1.105 194 A HN 0.648 nan 8.150 nan 0.000 0.765 195 V N 0.320 120.286 119.914 0.088 0.000 2.572 195 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 195 V C 0.604 176.694 176.094 -0.007 0.000 1.039 195 V CA 0.837 63.156 62.300 0.031 0.000 1.055 195 V CB 1.380 33.196 31.823 -0.012 0.000 0.969 195 V HN 0.642 nan 8.190 nan 0.000 0.482 196 L N 6.271 127.488 121.223 -0.010 0.000 2.317 196 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 196 L C -0.313 176.517 176.870 -0.066 0.000 1.024 196 L CA -0.387 54.401 54.840 -0.087 0.000 0.810 196 L CB 1.273 43.285 42.059 -0.079 0.000 1.240 196 L HN 0.569 nan 8.230 nan 0.000 0.427 197 K N 4.933 125.279 120.400 -0.091 0.000 2.397 197 K HA 0.384 4.704 4.320 -0.000 0.000 0.253 197 K C -1.361 175.199 176.600 -0.066 0.000 0.932 197 K CA -0.909 55.347 56.287 -0.052 0.000 0.795 197 K CB 2.373 34.847 32.500 -0.043 0.000 1.159 197 K HN 0.395 nan 8.250 nan 0.000 0.424 198 L N 4.041 125.247 121.223 -0.030 0.000 2.416 198 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 198 L C -0.265 176.644 176.870 0.066 0.000 1.161 198 L CA 0.142 54.947 54.840 -0.059 0.000 0.845 198 L CB 0.122 42.150 42.059 -0.051 0.000 1.119 198 L HN 0.895 nan 8.230 nan 0.000 0.464 199 C N 2.234 121.518 119.300 -0.026 0.000 2.973 199 C HA 0.778 5.238 4.460 -0.000 0.000 0.329 199 C C -0.258 174.737 174.990 0.008 0.000 1.327 199 C CA -0.753 58.310 59.018 0.076 0.000 1.632 199 C CB 1.359 29.095 27.740 -0.007 0.000 2.098 199 C HN 0.967 nan 8.230 nan 0.000 0.469 200 D N -0.369 120.081 120.400 0.084 0.000 4.161 200 D HA -0.164 4.476 4.640 -0.000 0.000 0.246 200 D C -0.655 175.535 176.300 -0.184 0.000 1.064 200 D CA 0.440 54.439 54.000 -0.002 0.000 1.187 200 D CB -1.110 39.630 40.800 -0.100 0.000 0.871 200 D HN 0.610 nan 8.370 nan 0.000 0.413 201 F N 0.727 120.645 119.950 -0.053 0.000 2.668 201 F HA 0.367 4.894 4.527 -0.000 0.000 0.297 201 F C 2.251 177.967 175.800 -0.140 0.000 1.124 201 F CA 0.232 58.139 58.000 -0.154 0.000 1.353 201 F CB 0.634 39.592 39.000 -0.070 0.000 0.992 201 F HN 0.399 nan 8.300 nan 0.000 0.524 202 G N -0.777 108.017 108.800 -0.011 0.000 2.509 202 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 202 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 202 G C 1.483 176.368 174.900 -0.027 0.000 1.124 202 G CA 0.885 45.992 45.100 0.012 0.000 0.776 202 G HN 0.330 nan 8.290 nan 0.000 0.547 203 S N -0.186 115.445 115.700 -0.114 0.000 2.539 203 S HA 0.544 5.014 4.470 -0.000 0.000 0.221 203 S C 1.101 175.637 174.600 -0.106 0.000 0.987 203 S CA -0.018 58.125 58.200 -0.094 0.000 0.929 203 S CB 0.662 63.801 63.200 -0.101 0.000 0.832 203 S HN 0.575 nan 8.310 nan 0.000 0.492 204 A N 2.154 124.895 122.820 -0.132 0.000 2.407 204 A HA 0.594 4.914 4.320 -0.000 0.000 0.248 204 A C 0.204 177.803 177.584 0.026 0.000 1.082 204 A CA 0.148 52.157 52.037 -0.046 0.000 0.785 204 A CB 0.330 19.402 19.000 0.121 0.000 1.020 204 A HN 0.310 nan 8.150 nan 0.000 0.489 205 K N 0.868 121.297 120.400 0.049 0.000 2.546 205 K HA 0.246 4.566 4.320 -0.000 0.000 0.264 205 K C -0.943 175.683 176.600 0.042 0.000 0.937 205 K CA -0.512 55.796 56.287 0.036 0.000 0.833 205 K CB 1.633 34.146 32.500 0.021 0.000 1.378 205 K HN 0.851 nan 8.250 nan 0.000 0.432 206 Q N 4.089 123.904 119.800 0.024 0.000 2.286 206 Q HA 0.172 4.512 4.340 -0.000 0.000 0.267 206 Q C -0.992 175.005 176.000 -0.005 0.000 1.028 206 Q CA -0.100 55.716 55.803 0.022 0.000 0.901 206 Q CB 0.475 29.223 28.738 0.016 0.000 1.183 206 Q HN 0.444 nan 8.270 nan 0.000 0.392 207 L N 5.092 126.306 121.223 -0.015 0.000 2.255 207 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 207 L C -0.640 176.198 176.870 -0.054 0.000 1.046 207 L CA -0.808 53.996 54.840 -0.060 0.000 0.816 207 L CB 1.198 43.210 42.059 -0.078 0.000 1.197 207 L HN 0.395 nan 8.230 nan 0.000 0.427 208 V N 4.111 123.989 119.914 -0.060 0.000 2.407 208 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 208 V C 0.604 176.661 176.094 -0.062 0.000 1.037 208 V CA -0.697 61.575 62.300 -0.047 0.000 0.900 208 V CB 1.468 33.270 31.823 -0.036 0.000 0.983 208 V HN 0.721 nan 8.190 nan 0.000 0.459 209 R N 3.272 123.743 120.500 -0.050 0.000 2.502 209 R HA 0.302 4.642 4.340 -0.000 0.000 0.292 209 R C 1.319 177.591 176.300 -0.046 0.000 0.998 209 R CA 1.352 57.422 56.100 -0.050 0.000 1.056 209 R CB -0.086 30.195 30.300 -0.033 0.000 0.939 209 R HN 1.137 nan 8.270 nan 0.000 0.411 210 G N 2.869 111.637 108.800 -0.053 0.000 2.241 210 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 210 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 210 G C -0.150 174.719 174.900 -0.052 0.000 0.998 210 G CA 0.217 45.290 45.100 -0.045 0.000 0.621 210 G HN 0.638 nan 8.290 nan 0.000 0.519 211 E N 2.370 122.530 120.200 -0.067 0.000 2.313 211 E HA 0.427 4.777 4.350 -0.000 0.000 0.276 211 E C -2.108 174.427 176.600 -0.108 0.000 1.031 211 E CA -1.541 54.815 56.400 -0.073 0.000 0.857 211 E CB 1.331 30.990 29.700 -0.068 0.000 1.040 211 E HN 0.254 nan 8.360 nan 0.000 0.408 212 P HA 0.153 nan 4.420 nan 0.000 0.278 212 P C -0.968 176.248 177.300 -0.140 0.000 1.238 212 P CA -0.357 62.679 63.100 -0.107 0.000 0.794 212 P CB 0.922 32.591 31.700 -0.052 0.000 0.955 213 N N 0.211 118.787 118.700 -0.208 0.000 2.262 213 N HA 0.265 5.005 4.740 -0.000 0.000 0.295 213 N C -0.572 174.914 175.510 -0.040 0.000 1.161 213 N CA -0.651 52.293 53.050 -0.177 0.000 0.767 213 N CB 2.550 40.827 38.487 -0.350 0.000 1.499 213 N HN 0.232 nan 8.380 nan 0.000 0.476 214 V N -0.034 119.832 119.914 -0.079 0.000 2.763 214 V HA 0.123 4.243 4.120 -0.000 0.000 0.306 214 V C 1.245 177.261 176.094 -0.130 0.000 1.059 214 V CA 0.159 62.313 62.300 -0.244 0.000 1.138 214 V CB 0.776 32.146 31.823 -0.755 0.000 0.940 214 V HN 0.841 nan 8.190 nan 0.000 0.489 215 S N 2.458 118.088 115.700 -0.116 0.000 2.556 215 S HA 0.072 4.542 4.470 -0.000 0.000 0.216 215 S C 1.042 175.598 174.600 -0.074 0.000 0.970 215 S CA 0.412 58.587 58.200 -0.041 0.000 0.912 215 S CB -0.598 62.637 63.200 0.057 0.000 0.790 215 S HN 1.147 nan 8.310 nan 0.000 0.504 216 Y N 1.761 122.076 120.300 0.024 0.000 2.471 216 Y HA 0.529 5.078 4.550 -0.000 0.000 0.286 216 Y C 0.314 176.211 175.900 -0.005 0.000 1.188 216 Y CA -2.110 55.993 58.100 0.004 0.000 1.286 216 Y CB -1.291 37.179 38.460 0.016 0.000 1.072 216 Y HN 0.271 nan 8.280 nan 0.000 0.517 217 I N -1.472 119.065 120.570 -0.055 0.000 3.021 217 I HA 0.456 4.626 4.170 -0.000 0.000 0.303 217 I C 0.566 176.678 176.117 -0.008 0.000 1.044 217 I CA -1.606 59.689 61.300 -0.010 0.000 1.266 217 I CB 0.193 38.155 38.000 -0.062 0.000 1.447 217 I HN 0.258 nan 8.210 nan 0.000 0.593 218 C N 2.062 121.377 119.300 0.025 0.000 0.168 218 C HA -0.078 4.382 4.460 -0.000 0.000 0.017 218 C C 0.310 175.352 174.990 0.087 0.000 0.171 218 C CA 0.038 59.088 59.018 0.054 0.000 0.499 218 C CB -1.921 25.836 27.740 0.028 0.000 3.212 218 C HN 1.127 nan 8.230 nan 0.000 1.118 219 S N 4.177 119.961 115.700 0.139 0.000 2.537 219 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 219 S C 1.346 176.058 174.600 0.186 0.000 1.272 219 S CA 0.365 58.652 58.200 0.145 0.000 1.050 219 S CB 1.671 64.958 63.200 0.146 0.000 0.961 219 S HN 1.468 nan 8.310 nan 0.000 0.496 220 R N 2.526 123.066 120.500 0.068 0.000 2.191 220 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 220 R C 1.678 178.078 176.300 0.167 0.000 1.127 220 R CA 2.802 58.950 56.100 0.079 0.000 0.943 220 R CB -2.269 28.051 30.300 0.033 0.000 0.891 220 R HN 0.918 nan 8.270 nan 0.000 0.439 221 Y N -1.644 118.581 120.300 -0.126 0.000 2.403 221 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 221 Y C 1.681 177.317 175.900 -0.440 0.000 1.143 221 Y CA 0.683 58.553 58.100 -0.384 0.000 1.257 221 Y CB 0.112 38.116 38.460 -0.759 0.000 0.984 221 Y HN 0.447 nan 8.280 nan 0.000 0.550 222 Y N -0.479 120.027 120.300 0.344 0.000 2.507 222 Y HA 0.209 4.759 4.550 -0.000 0.000 0.254 222 Y C 0.297 176.409 175.900 0.353 0.000 1.171 222 Y CA -0.667 57.630 58.100 0.329 0.000 1.238 222 Y CB 0.048 38.631 38.460 0.205 0.000 1.148 222 Y HN -0.198 nan 8.280 nan 0.000 0.525 223 R N 1.187 121.872 120.500 0.308 0.000 2.308 223 R HA 0.559 4.899 4.340 -0.000 0.000 0.305 223 R C 0.325 176.543 176.300 -0.137 0.000 1.053 223 R CA -0.397 55.763 56.100 0.100 0.000 0.957 223 R CB 0.823 31.121 30.300 -0.004 0.000 1.022 223 R HN 0.151 nan 8.270 nan 0.000 0.461 224 A N 5.025 127.623 122.820 -0.371 0.000 2.466 224 A HA 0.153 4.473 4.320 -0.000 0.000 0.238 224 A C -1.465 175.640 177.584 -0.797 0.000 1.074 224 A CA -1.180 50.238 52.037 -1.031 0.000 0.774 224 A CB 0.006 18.692 19.000 -0.523 0.000 1.015 224 A HN 0.531 nan 8.150 nan 0.000 0.498 225 P HA -0.187 nan 4.420 nan 0.000 0.218 225 P C 1.239 178.344 177.300 -0.326 0.000 1.148 225 P CA 1.577 64.319 63.100 -0.596 0.000 0.822 225 P CB 0.061 31.527 31.700 -0.390 0.000 0.784 226 E N 0.420 120.509 120.200 -0.186 0.000 2.150 226 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 226 E C 1.956 178.510 176.600 -0.078 0.000 0.985 226 E CA 0.994 57.389 56.400 -0.007 0.000 0.814 226 E CB -1.278 28.432 29.700 0.017 0.000 0.752 226 E HN 0.277 nan 8.360 nan 0.000 0.466 227 L N 0.547 121.641 121.223 -0.215 0.000 2.093 227 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 227 L C 2.784 179.545 176.870 -0.183 0.000 1.085 227 L CA 0.965 55.671 54.840 -0.223 0.000 0.755 227 L CB -0.415 41.469 42.059 -0.291 0.000 0.904 227 L HN 0.062 nan 8.230 nan 0.000 0.435 228 I N -0.918 119.482 120.570 -0.284 0.000 2.315 228 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 228 I C 1.801 177.710 176.117 -0.347 0.000 1.117 228 I CA 1.296 62.397 61.300 -0.332 0.000 1.404 228 I CB -0.210 37.497 38.000 -0.489 0.000 1.071 228 I HN 0.104 nan 8.210 nan 0.000 0.419 229 F N 1.180 120.969 119.950 -0.269 0.000 2.816 229 F HA 0.173 4.700 4.527 -0.000 0.000 0.302 229 F C 1.846 177.445 175.800 -0.336 0.000 1.178 229 F CA 0.542 58.242 58.000 -0.500 0.000 1.421 229 F CB -0.853 37.790 39.000 -0.595 0.000 1.114 229 F HN 0.208 nan 8.300 nan 0.000 0.573 230 G N 0.117 108.924 108.800 0.011 0.000 2.143 230 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.248 230 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.248 230 G C 0.504 175.479 174.900 0.125 0.000 0.991 230 G CA -0.063 45.093 45.100 0.093 0.000 0.689 230 G HN 0.682 nan 8.290 nan 0.000 0.522 231 A N 0.030 122.921 122.820 0.117 0.000 2.498 231 A HA 0.619 4.939 4.320 -0.000 0.000 0.239 231 A C 1.521 179.245 177.584 0.234 0.000 1.068 231 A CA 1.570 53.701 52.037 0.156 0.000 0.766 231 A CB 0.284 19.375 19.000 0.151 0.000 1.003 231 A HN 1.590 nan 8.150 nan 0.000 0.497 232 T N -1.774 112.867 114.554 0.146 0.000 3.044 232 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 232 T C 0.251 174.876 174.700 -0.125 0.000 1.019 232 T CA 0.565 62.706 62.100 0.068 0.000 0.921 232 T CB 0.001 68.886 68.868 0.028 0.000 1.053 232 T HN 0.679 nan 8.240 nan 0.000 0.533 233 D N 1.012 121.375 120.400 -0.062 0.000 2.463 233 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 233 D C 0.340 176.572 176.300 -0.113 0.000 1.174 233 D CA -0.835 53.091 54.000 -0.125 0.000 0.829 233 D CB -1.039 39.736 40.800 -0.042 0.000 0.993 233 D HN 0.630 nan 8.370 nan 0.000 0.497 234 Y N 0.749 121.041 120.300 -0.014 0.000 2.426 234 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 234 Y C 0.936 176.825 175.900 -0.019 0.000 1.256 234 Y CA -0.854 57.238 58.100 -0.014 0.000 1.451 234 Y CB 0.098 38.546 38.460 -0.019 0.000 1.342 234 Y HN -0.051 nan 8.280 nan 0.000 0.600 235 T N -2.146 112.514 114.554 0.177 0.000 2.870 235 T HA 0.308 4.658 4.350 -0.000 0.000 0.277 235 T C 0.836 175.602 174.700 0.109 0.000 1.000 235 T CA -0.420 61.726 62.100 0.076 0.000 0.982 235 T CB 1.019 69.908 68.868 0.035 0.000 1.249 235 T HN 0.649 nan 8.240 nan 0.000 0.589 236 S N 0.724 116.397 115.700 -0.045 0.000 2.469 236 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 236 S C 2.188 176.758 174.600 -0.050 0.000 0.998 236 S CA 1.142 59.208 58.200 -0.222 0.000 0.957 236 S CB -0.818 61.923 63.200 -0.765 0.000 0.764 236 S HN 0.890 nan 8.310 nan 0.000 0.514 237 S N 2.321 118.057 115.700 0.062 0.000 2.493 237 S HA -0.127 4.343 4.470 -0.000 0.000 0.243 237 S C 1.779 176.507 174.600 0.214 0.000 0.991 237 S CA 0.989 59.286 58.200 0.162 0.000 0.957 237 S CB -1.040 62.249 63.200 0.148 0.000 0.756 237 S HN 0.776 nan 8.310 nan 0.000 0.521 238 I N -0.084 120.589 120.570 0.171 0.000 2.286 238 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 238 I C 1.701 177.966 176.117 0.247 0.000 1.115 238 I CA 1.787 63.181 61.300 0.157 0.000 1.392 238 I CB -0.646 37.353 38.000 -0.002 0.000 1.065 238 I HN -0.020 nan 8.210 nan 0.000 0.418 239 D N 1.460 122.014 120.400 0.258 0.000 2.149 239 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 239 D C 2.441 178.923 176.300 0.303 0.000 0.990 239 D CA 1.390 55.565 54.000 0.291 0.000 0.839 239 D CB -0.218 40.829 40.800 0.412 0.000 0.948 239 D HN 0.347 nan 8.370 nan 0.000 0.460 240 V N 0.450 120.575 119.914 0.352 0.000 2.379 240 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 240 V C 2.162 178.456 176.094 0.332 0.000 1.044 240 V CA 1.027 63.541 62.300 0.356 0.000 1.036 240 V CB -0.459 31.554 31.823 0.317 0.000 0.664 240 V HN 0.385 nan 8.190 nan 0.000 0.453 241 W N 1.299 122.706 121.300 0.178 0.000 2.317 241 W HA -0.268 4.392 4.660 -0.000 0.000 0.318 241 W C 2.521 179.157 176.519 0.196 0.000 1.227 241 W CA 2.416 59.865 57.345 0.172 0.000 1.269 241 W CB -0.567 28.978 29.460 0.141 0.000 1.155 241 W HN 0.323 nan 8.180 nan 0.000 0.484 242 S N 0.813 116.787 115.700 0.456 0.000 2.370 242 S HA -0.186 4.283 4.470 -0.000 0.000 0.226 242 S C 2.082 176.783 174.600 0.168 0.000 1.033 242 S CA 1.866 60.279 58.200 0.354 0.000 1.011 242 S CB -0.833 62.534 63.200 0.279 0.000 0.852 242 S HN 0.389 nan 8.310 nan 0.000 0.457 243 A N 1.344 124.227 122.820 0.105 0.000 1.930 243 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 243 A C 2.321 179.906 177.584 0.003 0.000 1.175 243 A CA 1.616 53.638 52.037 -0.026 0.000 0.627 243 A CB -1.297 17.637 19.000 -0.111 0.000 0.815 243 A HN 0.521 nan 8.150 nan 0.000 0.443 244 G N -0.927 107.892 108.800 0.032 0.000 2.422 244 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 244 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 244 G C 1.530 176.363 174.900 -0.112 0.000 1.146 244 G CA 1.319 46.378 45.100 -0.069 0.000 0.769 244 G HN 0.521 nan 8.290 nan 0.000 0.547 245 C N -0.155 119.094 119.300 -0.085 0.000 2.435 245 C HA 0.065 4.525 4.460 -0.000 0.000 0.279 245 C C 3.033 178.093 174.990 0.116 0.000 1.321 245 C CA 0.453 59.467 59.018 -0.007 0.000 1.752 245 C CB -0.769 27.079 27.740 0.180 0.000 1.959 245 C HN 0.286 nan 8.230 nan 0.000 0.500 246 V N 0.885 120.880 119.914 0.134 0.000 2.307 246 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 246 V C 2.391 178.512 176.094 0.044 0.000 1.045 246 V CA 1.898 64.254 62.300 0.093 0.000 1.024 246 V CB -0.768 31.045 31.823 -0.018 0.000 0.651 246 V HN 0.490 nan 8.190 nan 0.000 0.449 247 L N 1.129 122.353 121.223 0.002 0.000 1.989 247 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 247 L C 2.471 179.325 176.870 -0.025 0.000 1.071 247 L CA 2.620 57.448 54.840 -0.021 0.000 0.749 247 L CB -1.127 40.897 42.059 -0.058 0.000 0.890 247 L HN 0.232 nan 8.230 nan 0.000 0.431 248 A N -0.917 121.902 122.820 -0.002 0.000 1.908 248 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 248 A C 2.331 179.986 177.584 0.119 0.000 1.181 248 A CA 1.876 53.988 52.037 0.125 0.000 0.627 248 A CB -0.831 18.213 19.000 0.074 0.000 0.818 248 A HN 0.663 nan 8.150 nan 0.000 0.445 249 E N -0.174 120.057 120.200 0.052 0.000 2.077 249 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 249 E C 1.845 178.482 176.600 0.062 0.000 0.989 249 E CA 1.181 57.616 56.400 0.059 0.000 0.800 249 E CB -0.227 29.541 29.700 0.115 0.000 0.746 249 E HN 0.637 nan 8.360 nan 0.000 0.452 250 L N 0.424 121.679 121.223 0.053 0.000 2.201 250 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 250 L C 2.325 179.204 176.870 0.014 0.000 1.105 250 L CA 0.537 55.397 54.840 0.033 0.000 0.775 250 L CB -0.173 41.914 42.059 0.046 0.000 0.913 250 L HN 0.251 nan 8.230 nan 0.000 0.440 251 L N -1.067 120.167 121.223 0.018 0.000 2.127 251 L HA -0.117 4.223 4.340 -0.000 0.000 0.203 251 L C 2.265 179.204 176.870 0.116 0.000 1.080 251 L CA 0.817 55.661 54.840 0.007 0.000 0.768 251 L CB -0.212 41.757 42.059 -0.151 0.000 0.924 251 L HN 0.212 nan 8.230 nan 0.000 0.444 252 L N -0.669 120.655 121.223 0.169 0.000 2.270 252 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 252 L C 1.608 178.513 176.870 0.059 0.000 1.104 252 L CA 0.846 55.762 54.840 0.127 0.000 0.804 252 L CB -0.317 41.780 42.059 0.063 0.000 0.937 252 L HN 0.499 nan 8.230 nan 0.000 0.450 253 G N 0.073 108.901 108.800 0.048 0.000 2.176 253 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 253 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 253 G C 0.118 175.033 174.900 0.025 0.000 0.979 253 G CA 0.420 45.543 45.100 0.039 0.000 0.641 253 G HN 0.500 nan 8.290 nan 0.000 0.530 254 Q N -1.416 118.392 119.800 0.012 0.000 2.575 254 Q HA 0.654 4.993 4.340 -0.000 0.000 0.290 254 Q C -3.402 172.577 176.000 -0.034 0.000 0.963 254 Q CA -2.152 53.649 55.803 -0.004 0.000 0.783 254 Q CB 1.505 30.226 28.738 -0.028 0.000 1.467 254 Q HN 0.100 nan 8.270 nan 0.000 0.402 255 P HA 0.090 nan 4.420 nan 0.000 0.269 255 P C -0.126 177.019 177.300 -0.257 0.000 1.209 255 P CA -0.053 62.964 63.100 -0.139 0.000 0.776 255 P CB 0.660 32.202 31.700 -0.262 0.000 0.876 256 I N 1.085 121.441 120.570 -0.356 0.000 2.703 256 I HA 0.021 4.191 4.170 -0.000 0.000 0.259 256 I C -0.002 175.757 176.117 -0.597 0.000 1.151 256 I CA 0.847 61.804 61.300 -0.572 0.000 1.470 256 I CB 0.253 37.763 38.000 -0.816 0.000 1.112 256 I HN 0.100 nan 8.210 nan 0.000 0.437 257 F N 2.920 122.752 119.950 -0.197 0.000 2.530 257 F HA 0.459 4.986 4.527 -0.000 0.000 0.318 257 F C -2.294 173.315 175.800 -0.318 0.000 1.356 257 F CA -3.400 54.494 58.000 -0.176 0.000 1.135 257 F CB -0.479 38.505 39.000 -0.028 0.000 1.315 257 F HN -0.063 nan 8.300 nan 0.000 0.549 258 P HA 0.586 nan 4.420 nan 0.000 0.276 258 P C 0.012 177.181 177.300 -0.219 0.000 1.261 258 P CA -0.169 62.531 63.100 -0.667 0.000 0.800 258 P CB 1.990 33.319 31.700 -0.619 0.000 1.066 259 G N 0.124 108.881 108.800 -0.072 0.000 2.282 259 G HA2 0.057 4.017 3.960 -0.000 0.000 0.274 259 G HA3 0.057 4.017 3.960 -0.000 0.000 0.274 259 G C -0.398 174.588 174.900 0.143 0.000 1.718 259 G CA -0.499 44.627 45.100 0.043 0.000 0.927 259 G HN 0.299 nan 8.290 nan 0.000 0.733 260 D N -0.081 120.381 120.400 0.102 0.000 2.347 260 D HA 0.137 4.777 4.640 -0.000 0.000 0.215 260 D C 1.652 177.990 176.300 0.062 0.000 0.976 260 D CA 1.510 55.567 54.000 0.094 0.000 0.884 260 D CB 0.462 41.301 40.800 0.065 0.000 0.915 260 D HN 0.686 nan 8.370 nan 0.000 0.526 261 S N -2.053 113.675 115.700 0.047 0.000 2.634 261 S HA 0.591 5.061 4.470 -0.000 0.000 0.296 261 S C 1.363 175.971 174.600 0.013 0.000 1.104 261 S CA -0.469 57.748 58.200 0.027 0.000 0.920 261 S CB 1.857 65.068 63.200 0.019 0.000 1.111 261 S HN -0.016 nan 8.310 nan 0.000 0.493 262 G N 0.833 109.629 108.800 -0.007 0.000 2.476 262 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 262 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 262 G C 1.192 176.059 174.900 -0.056 0.000 1.164 262 G CA 1.212 46.281 45.100 -0.051 0.000 0.768 262 G HN 0.700 nan 8.290 nan 0.000 0.560 263 V N 1.665 121.566 119.914 -0.022 0.000 2.250 263 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 263 V C 2.585 178.677 176.094 -0.004 0.000 1.060 263 V CA 2.429 64.728 62.300 -0.003 0.000 1.030 263 V CB -0.562 31.268 31.823 0.011 0.000 0.643 263 V HN 0.308 nan 8.190 nan 0.000 0.445 264 D N -0.700 119.699 120.400 -0.001 0.000 2.178 264 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 264 D C 2.350 178.644 176.300 -0.011 0.000 0.974 264 D CA 1.081 55.081 54.000 -0.000 0.000 0.841 264 D CB -0.243 40.562 40.800 0.008 0.000 0.953 264 D HN 0.572 nan 8.370 nan 0.000 0.478 265 Q N -0.103 119.686 119.800 -0.018 0.000 2.083 265 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 265 Q C 2.409 178.353 176.000 -0.093 0.000 0.969 265 Q CA 0.549 56.334 55.803 -0.030 0.000 0.838 265 Q CB -0.018 28.710 28.738 -0.016 0.000 0.900 265 Q HN 0.273 nan 8.270 nan 0.000 0.436 266 L N -0.080 121.079 121.223 -0.106 0.000 2.083 266 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 266 L C 2.265 179.108 176.870 -0.045 0.000 1.083 266 L CA 0.696 55.469 54.840 -0.110 0.000 0.752 266 L CB -0.346 41.670 42.059 -0.072 0.000 0.899 266 L HN 0.121 nan 8.230 nan 0.000 0.433 267 V N -0.467 119.440 119.914 -0.012 0.000 2.343 267 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 267 V C 2.501 178.586 176.094 -0.015 0.000 1.051 267 V CA 1.594 63.898 62.300 0.006 0.000 1.036 267 V CB -0.430 31.399 31.823 0.010 0.000 0.654 267 V HN 0.438 nan 8.190 nan 0.000 0.451 268 E N -0.115 120.076 120.200 -0.016 0.000 2.106 268 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 268 E C 2.152 178.761 176.600 0.016 0.000 0.984 268 E CA 1.198 57.620 56.400 0.036 0.000 0.806 268 E CB -0.257 29.514 29.700 0.118 0.000 0.750 268 E HN 0.575 nan 8.360 nan 0.000 0.458 269 I N 0.725 121.141 120.570 -0.257 0.000 2.226 269 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 269 I C 2.404 178.421 176.117 -0.167 0.000 1.100 269 I CA 0.858 61.812 61.300 -0.576 0.000 1.374 269 I CB -0.179 37.454 38.000 -0.611 0.000 1.057 269 I HN 0.020 nan 8.210 nan 0.000 0.413 270 I N 0.584 121.130 120.570 -0.040 0.000 2.252 270 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 270 I C 2.397 178.515 176.117 0.002 0.000 1.102 270 I CA 1.345 62.672 61.300 0.047 0.000 1.385 270 I CB -0.265 37.774 38.000 0.065 0.000 1.064 270 I HN 0.119 nan 8.210 nan 0.000 0.414 271 K N 0.030 120.411 120.400 -0.030 0.000 2.152 271 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 271 K C 1.898 178.426 176.600 -0.120 0.000 1.048 271 K CA 1.246 57.488 56.287 -0.075 0.000 0.933 271 K CB -0.028 32.408 32.500 -0.107 0.000 0.721 271 K HN 0.222 nan 8.250 nan 0.000 0.447 272 V N 0.209 120.046 119.914 -0.129 0.000 2.436 272 V HA -0.105 4.015 4.120 -0.000 0.000 0.240 272 V C 1.738 177.630 176.094 -0.337 0.000 1.040 272 V CA 0.955 63.080 62.300 -0.292 0.000 1.052 272 V CB -0.139 31.484 31.823 -0.333 0.000 0.707 272 V HN 0.110 nan 8.190 nan 0.000 0.469 273 L N 0.463 121.565 121.223 -0.201 0.000 2.418 273 L HA 0.425 4.765 4.340 -0.000 0.000 0.218 273 L C 1.159 178.053 176.870 0.040 0.000 1.125 273 L CA 1.419 56.184 54.840 -0.126 0.000 0.835 273 L CB -1.093 40.792 42.059 -0.290 0.000 0.953 273 L HN 0.539 nan 8.230 nan 0.000 0.454 274 G N -1.192 107.641 108.800 0.055 0.000 2.746 274 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.685 274 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.685 274 G C -0.126 174.869 174.900 0.158 0.000 1.350 274 G CA -0.528 44.629 45.100 0.095 0.000 0.837 274 G HN -0.022 nan 8.290 nan 0.000 0.564 275 T N 3.810 118.410 114.554 0.076 0.000 2.902 275 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 275 T C -1.460 173.182 174.700 -0.096 0.000 1.012 275 T CA 0.505 62.602 62.100 -0.005 0.000 1.151 275 T CB 0.917 69.789 68.868 0.007 0.000 0.946 275 T HN 0.650 nan 8.240 nan 0.000 0.542 276 P HA 0.157 nan 4.420 nan 0.000 0.276 276 P C 0.384 177.489 177.300 -0.325 0.000 1.230 276 P CA -0.485 62.255 63.100 -0.601 0.000 0.776 276 P CB 0.358 31.342 31.700 -1.193 0.000 0.888 277 T N -0.722 113.720 114.554 -0.188 0.000 2.701 277 T HA 0.275 4.625 4.350 -0.000 0.000 0.303 277 T C 1.750 176.369 174.700 -0.134 0.000 1.030 277 T CA 0.272 62.307 62.100 -0.108 0.000 1.010 277 T CB 0.178 69.020 68.868 -0.044 0.000 1.007 277 T HN 0.433 nan 8.240 nan 0.000 0.532 278 R N 0.327 120.782 120.500 -0.075 0.000 2.092 278 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 278 R C 2.797 179.056 176.300 -0.069 0.000 1.119 278 R CA 2.396 58.457 56.100 -0.065 0.000 0.970 278 R CB -2.153 28.131 30.300 -0.028 0.000 0.864 278 R HN 1.013 nan 8.270 nan 0.000 0.440 279 E N 1.033 121.203 120.200 -0.050 0.000 2.077 279 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 279 E C 2.087 178.658 176.600 -0.048 0.000 0.989 279 E CA 1.448 57.827 56.400 -0.035 0.000 0.800 279 E CB -0.564 29.129 29.700 -0.012 0.000 0.746 279 E HN 0.860 nan 8.360 nan 0.000 0.452 280 Q N -0.758 118.998 119.800 -0.072 0.000 2.079 280 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 280 Q C 2.449 178.350 176.000 -0.166 0.000 0.974 280 Q CA 1.380 57.130 55.803 -0.089 0.000 0.840 280 Q CB -0.224 28.441 28.738 -0.121 0.000 0.898 280 Q HN 0.635 nan 8.270 nan 0.000 0.430 281 I N 0.396 120.824 120.570 -0.237 0.000 2.226 281 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 281 I C 2.949 178.947 176.117 -0.199 0.000 1.100 281 I CA 1.636 62.755 61.300 -0.303 0.000 1.374 281 I CB -0.365 37.468 38.000 -0.278 0.000 1.057 281 I HN 0.184 nan 8.210 nan 0.000 0.413 282 R N 0.506 120.938 120.500 -0.113 0.000 2.096 282 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 282 R C 1.907 178.180 176.300 -0.045 0.000 1.127 282 R CA 1.548 57.610 56.100 -0.063 0.000 0.968 282 R CB -1.336 28.941 30.300 -0.037 0.000 0.861 282 R HN 0.424 nan 8.270 nan 0.000 0.440 283 E N 0.100 120.277 120.200 -0.040 0.000 2.106 283 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 283 E C 2.142 178.741 176.600 -0.003 0.000 0.984 283 E CA 1.496 57.892 56.400 -0.007 0.000 0.806 283 E CB -0.160 29.549 29.700 0.014 0.000 0.750 283 E HN 0.648 nan 8.360 nan 0.000 0.458 284 M N -0.139 119.439 119.600 -0.036 0.000 2.102 284 M HA -0.041 4.439 4.480 -0.000 0.000 0.259 284 M C 1.179 177.464 176.300 -0.024 0.000 1.083 284 M CA 0.935 56.225 55.300 -0.016 0.000 1.141 284 M CB 0.182 32.773 32.600 -0.014 0.000 1.318 284 M HN -0.108 nan 8.290 nan 0.000 0.421 285 N N -0.714 117.921 118.700 -0.108 0.000 2.572 285 N HA 0.155 4.895 4.740 -0.000 0.000 0.287 285 N C -2.564 172.939 175.510 -0.011 0.000 1.136 285 N CA -1.150 51.877 53.050 -0.038 0.000 0.900 285 N CB 1.992 40.459 38.487 -0.033 0.000 1.484 285 N HN -0.248 nan 8.380 nan 0.000 0.526 286 P HA -0.116 nan 4.420 nan 0.000 0.216 286 P C 1.036 178.366 177.300 0.049 0.000 1.153 286 P CA 1.772 64.884 63.100 0.021 0.000 0.858 286 P CB -0.036 31.675 31.700 0.018 0.000 0.789 287 N N -2.152 116.606 118.700 0.097 0.000 2.666 287 N HA -0.157 4.583 4.740 -0.000 0.000 0.194 287 N C 0.820 176.329 175.510 -0.000 0.000 1.220 287 N CA 0.704 53.786 53.050 0.054 0.000 0.928 287 N CB -1.611 36.909 38.487 0.054 0.000 0.997 287 N HN 0.326 nan 8.380 nan 0.000 0.447 288 Y N -1.159 119.092 120.300 -0.082 0.000 2.641 288 Y HA 0.342 4.892 4.550 -0.000 0.000 0.248 288 Y C 1.865 177.713 175.900 -0.085 0.000 1.170 288 Y CA -0.162 57.880 58.100 -0.096 0.000 1.201 288 Y CB 0.243 38.591 38.460 -0.186 0.000 1.232 288 Y HN 0.382 nan 8.280 nan 0.000 0.537 292 K N 1.158 121.384 120.400 -0.289 0.000 2.130 292 K HA 0.863 5.183 4.320 -0.000 0.000 0.268 292 K C -1.196 175.193 176.600 -0.352 0.000 0.983 292 K CA -0.443 55.726 56.287 -0.196 0.000 0.893 292 K CB 1.224 33.679 32.500 -0.076 0.000 1.066 292 K HN 1.166 nan 8.250 nan 0.000 0.450 293 F N 1.365 121.326 119.950 0.019 0.000 2.470 293 F HA 0.476 5.003 4.527 -0.000 0.000 0.329 293 F C -1.683 174.127 175.800 0.017 0.000 1.072 293 F CA -2.322 55.694 58.000 0.027 0.000 0.989 293 F CB 1.748 40.763 39.000 0.025 0.000 1.193 293 F HN 0.381 nan 8.300 nan 0.000 0.481 294 P HA 0.038 nan 4.420 nan 0.000 0.265 294 P C -1.122 176.247 177.300 0.115 0.000 1.193 294 P CA -0.237 62.933 63.100 0.116 0.000 0.765 294 P CB 0.474 32.228 31.700 0.091 0.000 0.823 295 Q N 2.607 122.453 119.800 0.077 0.000 2.490 295 Q HA 0.356 4.696 4.340 -0.000 0.000 0.226 295 Q C -0.713 175.316 176.000 0.048 0.000 1.132 295 Q CA 0.262 56.103 55.803 0.063 0.000 0.928 295 Q CB -0.384 28.384 28.738 0.049 0.000 1.299 295 Q HN 0.382 nan 8.270 nan 0.000 0.528 296 I N 1.696 122.296 120.570 0.049 0.000 2.474 296 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 296 I C 0.266 176.406 176.117 0.039 0.000 1.005 296 I CA -1.068 60.255 61.300 0.039 0.000 1.113 296 I CB 1.607 39.628 38.000 0.035 0.000 1.289 296 I HN 0.349 nan 8.210 nan 0.000 0.436 297 K N 3.783 124.205 120.400 0.036 0.000 2.185 297 K HA 0.747 5.067 4.320 -0.000 0.000 0.271 297 K C 0.207 176.828 176.600 0.036 0.000 1.013 297 K CA -0.262 56.046 56.287 0.035 0.000 0.943 297 K CB 0.830 33.347 32.500 0.030 0.000 0.998 297 K HN 0.806 nan 8.250 nan 0.000 0.468 298 A N 1.513 124.351 122.820 0.029 0.000 2.520 298 A HA 0.336 4.656 4.320 -0.000 0.000 0.245 298 A C -0.018 177.562 177.584 -0.006 0.000 1.072 298 A CA 0.134 52.175 52.037 0.006 0.000 0.761 298 A CB -0.504 18.504 19.000 0.014 0.000 1.004 298 A HN 0.906 nan 8.150 nan 0.000 0.499 299 H N 3.878 122.851 119.070 -0.162 0.000 2.723 299 H HA 0.387 4.943 4.556 -0.000 0.000 0.294 299 H C -2.122 173.080 175.328 -0.209 0.000 1.079 299 H CA -1.554 54.388 56.048 -0.176 0.000 1.411 299 H CB 0.706 30.338 29.762 -0.216 0.000 1.439 299 H HN 0.428 nan 8.280 nan 0.000 0.474 300 P HA -0.123 nan 4.420 nan 0.000 0.261 300 P C 0.297 177.565 177.300 -0.053 0.000 1.203 300 P CA 0.190 63.208 63.100 -0.136 0.000 0.767 300 P CB 0.360 31.982 31.700 -0.130 0.000 0.785 301 W N 3.021 124.321 121.300 0.001 0.000 2.296 301 W HA -0.245 4.415 4.660 -0.000 0.000 0.296 301 W C 2.725 179.310 176.519 0.110 0.000 1.220 301 W CA 2.458 59.838 57.345 0.058 0.000 1.223 301 W CB -1.759 27.762 29.460 0.103 0.000 1.139 301 W HN 0.393 nan 8.180 nan 0.000 0.534 302 T N 0.213 114.941 114.554 0.290 0.000 2.803 302 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 302 T C 1.727 176.514 174.700 0.145 0.000 1.052 302 T CA 2.977 65.201 62.100 0.206 0.000 1.136 302 T CB -0.734 68.201 68.868 0.111 0.000 0.864 302 T HN 0.219 nan 8.240 nan 0.000 0.467 303 K N 0.771 121.199 120.400 0.047 0.000 2.288 303 K HA 0.363 4.683 4.320 -0.000 0.000 0.201 303 K C 2.516 179.165 176.600 0.083 0.000 1.048 303 K CA 1.120 57.413 56.287 0.011 0.000 0.956 303 K CB -0.867 31.488 32.500 -0.240 0.000 0.746 303 K HN 0.415 nan 8.250 nan 0.000 0.461 304 V N 0.306 120.237 119.914 0.028 0.000 2.453 304 V HA 0.064 4.184 4.120 -0.000 0.000 0.247 304 V C 0.946 176.819 176.094 -0.369 0.000 1.048 304 V CA 0.769 62.929 62.300 -0.234 0.000 1.049 304 V CB -0.580 30.934 31.823 -0.516 0.000 0.672 304 V HN 0.513 nan 8.190 nan 0.000 0.457 305 F N -0.591 119.403 119.950 0.073 0.000 2.411 305 F HA 0.662 5.189 4.527 -0.000 0.000 0.324 305 F C 0.902 176.716 175.800 0.023 0.000 1.086 305 F CA -0.897 57.123 58.000 0.034 0.000 1.028 305 F CB 0.121 39.136 39.000 0.025 0.000 1.284 305 F HN -0.045 nan 8.300 nan 0.000 0.501 306 R N 1.534 122.171 120.500 0.228 0.000 2.734 306 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 306 R C -2.014 174.351 176.300 0.107 0.000 1.044 306 R CA -1.145 55.029 56.100 0.123 0.000 1.128 306 R CB -1.627 28.727 30.300 0.091 0.000 1.010 306 R HN 0.532 nan 8.270 nan 0.000 0.461 307 P HA -0.209 nan 4.420 nan 0.000 0.217 307 P C 0.185 177.512 177.300 0.045 0.000 1.151 307 P CA 1.393 64.528 63.100 0.057 0.000 0.849 307 P CB 0.157 31.881 31.700 0.041 0.000 0.787 308 R N -0.751 119.771 120.500 0.036 0.000 2.480 308 R HA 0.179 4.519 4.340 -0.000 0.000 0.277 308 R C 0.162 176.467 176.300 0.007 0.000 1.008 308 R CA -0.047 56.065 56.100 0.020 0.000 1.090 308 R CB -0.305 30.005 30.300 0.017 0.000 1.234 308 R HN 0.115 nan 8.270 nan 0.000 0.549 309 T N 3.527 118.085 114.554 0.006 0.000 2.867 309 T HA 0.083 4.433 4.350 -0.000 0.000 0.297 309 T C -2.253 172.404 174.700 -0.072 0.000 0.989 309 T CA -0.872 61.195 62.100 -0.054 0.000 1.159 309 T CB 0.818 69.629 68.868 -0.095 0.000 0.928 309 T HN -0.017 nan 8.240 nan 0.000 0.538 310 P HA 0.114 nan 4.420 nan 0.000 0.264 310 P C -1.726 175.519 177.300 -0.091 0.000 1.193 310 P CA -1.380 61.695 63.100 -0.041 0.000 0.763 310 P CB 0.232 31.953 31.700 0.035 0.000 0.810 311 P HA -0.162 nan 4.420 nan 0.000 0.220 311 P C 0.719 177.970 177.300 -0.081 0.000 1.148 311 P CA 1.451 64.515 63.100 -0.059 0.000 0.803 311 P CB 0.140 31.829 31.700 -0.019 0.000 0.782 312 E N 0.296 120.476 120.200 -0.032 0.000 2.208 312 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 312 E C 2.170 178.670 176.600 -0.167 0.000 0.988 312 E CA 1.067 57.488 56.400 0.036 0.000 0.828 312 E CB -1.175 28.616 29.700 0.151 0.000 0.763 312 E HN 0.185 nan 8.360 nan 0.000 0.478 313 A N 1.019 123.580 122.820 -0.432 0.000 1.898 313 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 313 A C 2.217 179.313 177.584 -0.814 0.000 1.181 313 A CA 1.101 52.488 52.037 -1.083 0.000 0.620 313 A CB -0.578 17.820 19.000 -1.005 0.000 0.819 313 A HN 0.211 nan 8.150 nan 0.000 0.442 314 I N -0.415 119.807 120.570 -0.580 0.000 2.286 314 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 314 I C 2.931 178.787 176.117 -0.436 0.000 1.104 314 I CA 0.899 61.913 61.300 -0.478 0.000 1.397 314 I CB -0.305 37.581 38.000 -0.190 0.000 1.072 314 I HN 0.340 nan 8.210 nan 0.000 0.417 315 A N 0.840 123.476 122.820 -0.305 0.000 1.902 315 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 315 A C 2.247 179.608 177.584 -0.372 0.000 1.181 315 A CA 1.442 53.339 52.037 -0.233 0.000 0.623 315 A CB -0.752 18.236 19.000 -0.019 0.000 0.818 315 A HN 0.371 nan 8.150 nan 0.000 0.443 316 L N 0.019 120.904 121.223 -0.563 0.000 2.017 316 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 316 L C 2.478 179.015 176.870 -0.556 0.000 1.073 316 L CA 2.261 56.630 54.840 -0.786 0.000 0.745 316 L CB -1.069 40.426 42.059 -0.939 0.000 0.894 316 L HN 0.471 nan 8.230 nan 0.000 0.432 317 C N -0.378 118.565 119.300 -0.596 0.000 2.413 317 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 317 C C 3.196 177.722 174.990 -0.774 0.000 1.248 317 C CA 1.233 59.896 59.018 -0.591 0.000 1.742 317 C CB -1.499 25.888 27.740 -0.588 0.000 2.017 317 C HN 0.822 nan 8.230 nan 0.000 0.481 318 S N 0.597 115.686 115.700 -1.018 0.000 2.442 318 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 318 S C 1.700 176.082 174.600 -0.363 0.000 1.007 318 S CA 1.065 58.675 58.200 -0.983 0.000 0.965 318 S CB -0.340 62.283 63.200 -0.962 0.000 0.773 318 S HN 0.600 nan 8.310 nan 0.000 0.504 319 R N 0.247 120.567 120.500 -0.300 0.000 2.312 319 R HA 0.424 4.764 4.340 -0.000 0.000 0.205 319 R C 1.635 177.881 176.300 -0.091 0.000 0.904 319 R CA 0.141 56.159 56.100 -0.137 0.000 1.052 319 R CB -0.401 29.832 30.300 -0.112 0.000 1.014 319 R HN 0.465 nan 8.270 nan 0.000 0.503 320 L N -0.142 120.998 121.223 -0.137 0.000 2.286 320 L HA 0.186 4.526 4.340 -0.000 0.000 0.203 320 L C 0.978 177.835 176.870 -0.022 0.000 1.068 320 L CA 0.491 55.301 54.840 -0.050 0.000 0.811 320 L CB 0.070 42.093 42.059 -0.059 0.000 0.989 320 L HN -0.051 nan 8.230 nan 0.000 0.467 321 L N 1.601 122.740 121.223 -0.141 0.000 2.598 321 L HA 0.234 4.574 4.340 -0.000 0.000 0.241 321 L C -0.306 176.638 176.870 0.123 0.000 1.244 321 L CA -0.079 54.604 54.840 -0.262 0.000 1.198 321 L CB -0.032 41.850 42.059 -0.295 0.000 1.448 321 L HN 0.147 nan 8.230 nan 0.000 0.406 322 E N -0.182 120.194 120.200 0.294 0.000 2.195 322 E HA 0.156 4.506 4.350 -0.000 0.000 0.271 322 E C -0.044 176.774 176.600 0.363 0.000 0.923 322 E CA -0.678 55.882 56.400 0.267 0.000 0.790 322 E CB 1.910 31.731 29.700 0.202 0.000 1.155 322 E HN 0.162 nan 8.360 nan 0.000 0.402 323 Y N 1.260 121.735 120.300 0.292 0.000 2.053 323 Y HA -0.169 4.381 4.550 -0.000 0.000 0.277 323 Y C 1.442 177.400 175.900 0.096 0.000 1.159 323 Y CA 1.188 59.374 58.100 0.143 0.000 1.125 323 Y CB -0.576 37.926 38.460 0.070 0.000 0.969 323 Y HN 0.282 nan 8.280 nan 0.000 0.492 324 T N 3.287 118.007 114.554 0.278 0.000 2.751 324 T HA 0.031 4.381 4.350 -0.000 0.000 0.290 324 T C -1.650 173.144 174.700 0.157 0.000 0.919 324 T CA -0.929 61.272 62.100 0.168 0.000 1.136 324 T CB 0.885 69.832 68.868 0.132 0.000 0.875 324 T HN 0.085 nan 8.240 nan 0.000 0.532 325 P HA -0.136 nan 4.420 nan 0.000 0.216 325 P C 1.803 179.174 177.300 0.118 0.000 1.150 325 P CA 1.106 64.285 63.100 0.132 0.000 0.843 325 P CB -0.083 31.680 31.700 0.104 0.000 0.787 326 T N -3.772 110.838 114.554 0.093 0.000 3.055 326 T HA 0.138 4.488 4.350 -0.000 0.000 0.265 326 T C 1.794 176.541 174.700 0.078 0.000 1.111 326 T CA 0.767 62.913 62.100 0.076 0.000 1.118 326 T CB -0.873 68.029 68.868 0.057 0.000 0.909 326 T HN -0.007 nan 8.240 nan 0.000 0.501 327 A N 1.307 124.183 122.820 0.093 0.000 2.167 327 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 327 A C 1.410 179.049 177.584 0.092 0.000 1.151 327 A CA -0.168 51.923 52.037 0.090 0.000 0.735 327 A CB -0.403 18.659 19.000 0.103 0.000 0.802 327 A HN 0.496 nan 8.150 nan 0.000 0.467 328 R N -0.280 120.288 120.500 0.112 0.000 2.594 328 R HA 0.401 4.741 4.340 -0.000 0.000 0.272 328 R C -0.431 175.911 176.300 0.071 0.000 1.074 328 R CA -0.450 55.715 56.100 0.108 0.000 1.105 328 R CB 0.422 30.820 30.300 0.164 0.000 1.008 328 R HN 0.329 nan 8.270 nan 0.000 0.472 329 L N 2.025 123.268 121.223 0.033 0.000 2.514 329 L HA 0.004 4.344 4.340 -0.000 0.000 0.280 329 L C 1.161 178.042 176.870 0.018 0.000 1.223 329 L CA 0.112 54.952 54.840 0.000 0.000 0.864 329 L CB 0.174 42.193 42.059 -0.067 0.000 1.118 329 L HN 0.774 nan 8.230 nan 0.000 0.494 330 T N -0.317 114.249 114.554 0.020 0.000 2.860 330 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 330 T C -1.756 172.929 174.700 -0.025 0.000 1.045 330 T CA -1.590 60.540 62.100 0.049 0.000 1.071 330 T CB 1.014 69.915 68.868 0.055 0.000 0.985 330 T HN 0.383 nan 8.240 nan 0.000 0.537 331 P HA -0.070 nan 4.420 nan 0.000 0.216 331 P C 1.586 178.816 177.300 -0.117 0.000 1.150 331 P CA 0.480 63.557 63.100 -0.038 0.000 0.843 331 P CB -0.036 31.709 31.700 0.075 0.000 0.787 332 L N -0.217 120.981 121.223 -0.041 0.000 2.109 332 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 332 L C 2.123 178.953 176.870 -0.067 0.000 1.086 332 L CA 1.778 56.591 54.840 -0.046 0.000 0.760 332 L CB -1.056 40.990 42.059 -0.023 0.000 0.910 332 L HN -0.100 nan 8.230 nan 0.000 0.437 333 E N -0.841 119.325 120.200 -0.058 0.000 2.204 333 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 333 E C 2.155 178.733 176.600 -0.038 0.000 0.990 333 E CA 0.925 57.304 56.400 -0.035 0.000 0.821 333 E CB -0.192 29.498 29.700 -0.017 0.000 0.750 333 E HN 0.606 nan 8.360 nan 0.000 0.477 334 A N 0.534 123.236 122.820 -0.197 0.000 1.872 334 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 334 A C 2.351 179.946 177.584 0.019 0.000 1.187 334 A CA 0.871 52.724 52.037 -0.306 0.000 0.614 334 A CB -0.806 17.428 19.000 -1.275 0.000 0.826 334 A HN 0.366 nan 8.150 nan 0.000 0.442 335 C N -0.718 118.505 119.300 -0.128 0.000 2.403 335 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 335 C C 3.064 178.207 174.990 0.255 0.000 1.248 335 C CA 1.078 60.049 59.018 -0.079 0.000 1.762 335 C CB -1.302 26.325 27.740 -0.188 0.000 2.014 335 C HN 0.671 nan 8.230 nan 0.000 0.486 336 A N -1.490 121.440 122.820 0.183 0.000 2.238 336 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 336 A C 0.932 178.651 177.584 0.225 0.000 1.177 336 A CA 0.215 52.359 52.037 0.178 0.000 0.804 336 A CB -0.756 18.279 19.000 0.059 0.000 0.823 336 A HN 0.799 nan 8.150 nan 0.000 0.482 337 H N 0.334 119.549 119.070 0.241 0.000 2.871 337 H HA 0.108 4.664 4.556 -0.000 0.000 0.355 337 H C 0.993 176.433 175.328 0.187 0.000 1.092 337 H CA 0.829 56.987 56.048 0.184 0.000 1.420 337 H CB 1.005 30.865 29.762 0.163 0.000 1.400 337 H HN 0.265 nan 8.280 nan 0.000 0.604 338 S N 4.229 119.743 115.700 -0.311 0.000 2.400 338 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 338 S C 1.810 176.449 174.600 0.065 0.000 1.025 338 S CA 0.975 59.105 58.200 -0.117 0.000 0.993 338 S CB -0.354 62.710 63.200 -0.226 0.000 0.808 338 S HN 0.662 nan 8.310 nan 0.000 0.478 339 F N 1.893 121.890 119.950 0.078 0.000 2.184 339 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 339 F C 1.095 176.740 175.800 -0.260 0.000 1.076 339 F CA 0.984 58.884 58.000 -0.167 0.000 1.295 339 F CB -0.502 38.255 39.000 -0.405 0.000 1.026 339 F HN 0.163 nan 8.300 nan 0.000 0.494 340 F N 0.028 120.010 119.950 0.054 0.000 2.732 340 F HA 0.099 4.626 4.527 -0.000 0.000 0.303 340 F C 1.820 177.589 175.800 -0.052 0.000 1.110 340 F CA -0.171 57.792 58.000 -0.062 0.000 1.355 340 F CB -0.833 38.277 39.000 0.183 0.000 1.081 340 F HN -0.128 nan 8.300 nan 0.000 0.565 341 D N 0.688 121.132 120.400 0.074 0.000 2.123 341 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 341 D C 2.180 178.486 176.300 0.010 0.000 0.992 341 D CA 1.282 55.308 54.000 0.043 0.000 0.833 341 D CB -0.224 40.579 40.800 0.005 0.000 0.954 341 D HN 0.429 nan 8.370 nan 0.000 0.455 342 E N 0.374 120.546 120.200 -0.046 0.000 2.160 342 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 342 E C 2.002 178.577 176.600 -0.040 0.000 0.991 342 E CA 0.530 56.892 56.400 -0.063 0.000 0.810 342 E CB -0.088 29.542 29.700 -0.118 0.000 0.742 342 E HN 0.278 nan 8.360 nan 0.000 0.466 343 L N -0.092 121.112 121.223 -0.031 0.000 2.376 343 L HA -0.026 4.314 4.340 -0.000 0.000 0.219 343 L C 2.318 179.285 176.870 0.162 0.000 1.133 343 L CA 0.601 55.423 54.840 -0.031 0.000 0.816 343 L CB -0.143 41.807 42.059 -0.182 0.000 0.933 343 L HN 0.033 nan 8.230 nan 0.000 0.449 344 R N -0.714 119.887 120.500 0.168 0.000 2.334 344 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 344 R C 0.328 176.719 176.300 0.152 0.000 0.905 344 R CA -0.207 56.008 56.100 0.192 0.000 1.064 344 R CB 0.139 30.469 30.300 0.050 0.000 1.046 344 R HN 0.165 nan 8.270 nan 0.000 0.508 345 D N 1.579 122.030 120.400 0.085 0.000 2.425 345 D HA 0.005 4.645 4.640 -0.000 0.000 0.247 345 D C -1.455 174.806 176.300 -0.065 0.000 1.147 345 D CA -1.765 52.240 54.000 0.008 0.000 0.879 345 D CB 1.548 42.331 40.800 -0.028 0.000 1.179 345 D HN -0.046 nan 8.370 nan 0.000 0.456 346 P HA -0.096 nan 4.420 nan 0.000 0.219 346 P C 0.375 177.491 177.300 -0.307 0.000 1.146 346 P CA 0.844 63.553 63.100 -0.651 0.000 0.808 346 P CB 0.401 31.738 31.700 -0.605 0.000 0.779 347 N N -0.603 117.995 118.700 -0.170 0.000 2.235 347 N HA 0.050 4.790 4.740 -0.000 0.000 0.209 347 N C 0.143 175.603 175.510 -0.084 0.000 1.122 347 N CA -0.169 52.814 53.050 -0.113 0.000 0.845 347 N CB 0.569 39.002 38.487 -0.089 0.000 1.004 347 N HN 0.039 nan 8.380 nan 0.000 0.499 348 V N 1.744 121.611 119.914 -0.077 0.000 2.655 348 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 348 V C -0.123 175.928 176.094 -0.071 0.000 1.044 348 V CA 0.391 62.648 62.300 -0.071 0.000 1.095 348 V CB 0.451 32.238 31.823 -0.059 0.000 0.952 348 V HN 0.053 nan 8.190 nan 0.000 0.485 349 K N 5.635 125.985 120.400 -0.083 0.000 2.480 349 K HA 0.529 4.849 4.320 -0.000 0.000 0.258 349 K C -0.935 175.601 176.600 -0.106 0.000 0.990 349 K CA -0.800 55.441 56.287 -0.076 0.000 0.857 349 K CB 2.133 34.599 32.500 -0.058 0.000 1.384 349 K HN 0.559 nan 8.250 nan 0.000 0.446 350 L N 1.914 123.083 121.223 -0.090 0.000 2.473 350 L HA 0.082 4.422 4.340 -0.000 0.000 0.268 350 L C -1.248 175.569 176.870 -0.088 0.000 1.215 350 L CA -1.447 53.324 54.840 -0.116 0.000 0.823 350 L CB -0.066 41.978 42.059 -0.025 0.000 1.099 350 L HN 0.334 nan 8.230 nan 0.000 0.483 351 P HA -0.167 nan 4.420 nan 0.000 0.216 351 P C 0.695 178.006 177.300 0.018 0.000 1.150 351 P CA 1.211 64.291 63.100 -0.034 0.000 0.843 351 P CB -0.127 31.579 31.700 0.011 0.000 0.787 352 N N -0.662 118.070 118.700 0.053 0.000 2.551 352 N HA 0.009 4.749 4.740 -0.000 0.000 0.199 352 N C 1.242 176.765 175.510 0.022 0.000 1.277 352 N CA 0.970 54.049 53.050 0.047 0.000 0.870 352 N CB -1.413 37.116 38.487 0.070 0.000 1.028 352 N HN 0.230 nan 8.380 nan 0.000 0.452 353 G N -0.439 108.363 108.800 0.004 0.000 2.245 353 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 353 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 353 G C 0.288 175.184 174.900 -0.007 0.000 0.985 353 G CA 0.473 45.569 45.100 -0.006 0.000 0.625 353 G HN 0.575 nan 8.290 nan 0.000 0.536 354 R N 0.909 121.410 120.500 0.001 0.000 2.707 354 R HA 0.423 4.763 4.340 -0.000 0.000 0.270 354 R C 0.026 176.318 176.300 -0.014 0.000 1.083 354 R CA -0.415 55.685 56.100 -0.000 0.000 1.182 354 R CB 0.377 30.685 30.300 0.013 0.000 1.084 354 R HN 0.209 nan 8.270 nan 0.000 0.528 355 D N 0.939 121.331 120.400 -0.014 0.000 2.357 355 D HA 0.003 4.643 4.640 -0.000 0.000 0.242 355 D C 0.221 176.503 176.300 -0.030 0.000 1.153 355 D CA 0.257 54.244 54.000 -0.022 0.000 0.918 355 D CB 0.873 41.665 40.800 -0.014 0.000 1.181 355 D HN 0.519 nan 8.370 nan 0.000 0.435 356 T N -0.787 113.738 114.554 -0.048 0.000 2.802 356 T HA 0.280 4.630 4.350 -0.000 0.000 0.305 356 T C -2.086 172.569 174.700 -0.075 0.000 1.053 356 T CA -1.210 60.847 62.100 -0.072 0.000 1.058 356 T CB 0.621 69.420 68.868 -0.114 0.000 0.988 356 T HN 0.151 nan 8.240 nan 0.000 0.539 357 P HA 0.360 nan 4.420 nan 0.000 0.277 357 P C -0.535 176.669 177.300 -0.162 0.000 1.276 357 P CA -0.668 62.377 63.100 -0.091 0.000 0.788 357 P CB 0.018 31.681 31.700 -0.063 0.000 1.114 358 A N 0.537 123.260 122.820 -0.162 0.000 2.492 358 A HA 0.254 4.574 4.320 -0.000 0.000 0.254 358 A C 0.872 178.252 177.584 -0.340 0.000 1.091 358 A CA 0.055 51.957 52.037 -0.224 0.000 0.768 358 A CB -0.925 17.972 19.000 -0.171 0.000 1.028 358 A HN 0.544 nan 8.150 nan 0.000 0.498 359 L N 1.265 122.127 121.223 -0.602 0.000 2.993 359 L HA 0.232 4.572 4.340 -0.000 0.000 0.264 359 L C 0.040 176.509 176.870 -0.669 0.000 1.154 359 L CA 0.281 54.679 54.840 -0.736 0.000 0.972 359 L CB 0.274 41.605 42.059 -1.214 0.000 1.373 359 L HN 0.751 nan 8.230 nan 0.000 0.564 360 F N -0.664 119.253 119.950 -0.055 0.000 2.729 360 F HA 0.195 4.722 4.527 -0.000 0.000 0.315 360 F C 0.973 176.791 175.800 0.030 0.000 1.102 360 F CA -1.030 57.020 58.000 0.083 0.000 1.204 360 F CB -0.217 38.842 39.000 0.099 0.000 1.052 360 F HN 0.066 nan 8.300 nan 0.000 0.551 361 N N 1.074 119.740 118.700 -0.057 0.000 3.259 361 N HA 0.015 4.755 4.740 -0.000 0.000 0.308 361 N C -0.672 174.792 175.510 -0.076 0.000 1.334 361 N CA -0.176 52.858 53.050 -0.026 0.000 1.202 361 N CB -1.080 37.358 38.487 -0.081 0.000 1.485 361 N HN 0.001 nan 8.380 nan 0.000 0.549 362 F N 0.976 120.967 119.950 0.067 0.000 2.538 362 F HA 0.119 4.646 4.527 -0.000 0.000 0.371 362 F C 1.788 177.619 175.800 0.050 0.000 1.087 362 F CA -0.260 57.779 58.000 0.065 0.000 1.250 362 F CB 0.557 39.608 39.000 0.085 0.000 1.110 362 F HN 0.126 nan 8.300 nan 0.000 0.570 363 T N -1.016 113.669 114.554 0.217 0.000 2.874 363 T HA 0.176 4.526 4.350 -0.000 0.000 0.281 363 T C 1.208 176.009 174.700 0.168 0.000 0.994 363 T CA -0.621 61.576 62.100 0.161 0.000 1.015 363 T CB 1.287 70.239 68.868 0.141 0.000 1.028 363 T HN 0.593 nan 8.240 nan 0.000 0.523 364 T N 0.747 115.367 114.554 0.110 0.000 2.699 364 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 364 T C 1.957 176.692 174.700 0.059 0.000 1.036 364 T CA 1.850 63.993 62.100 0.071 0.000 1.147 364 T CB -0.492 68.403 68.868 0.045 0.000 0.862 364 T HN 0.727 nan 8.240 nan 0.000 0.446 365 Q N 1.407 121.247 119.800 0.067 0.000 2.045 365 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 365 Q C 2.124 178.161 176.000 0.062 0.000 0.991 365 Q CA 1.932 57.739 55.803 0.007 0.000 0.851 365 Q CB -0.372 28.393 28.738 0.046 0.000 0.911 365 Q HN 0.626 nan 8.270 nan 0.000 0.418 366 E N -0.585 119.749 120.200 0.223 0.000 2.118 366 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 366 E C 1.813 178.523 176.600 0.184 0.000 0.992 366 E CA 1.182 57.755 56.400 0.287 0.000 0.804 366 E CB -0.110 29.851 29.700 0.435 0.000 0.741 366 E HN 0.381 nan 8.360 nan 0.000 0.458 367 L N 0.860 122.159 121.223 0.127 0.000 2.558 367 L HA -0.015 4.325 4.340 -0.000 0.000 0.225 367 L C 2.381 179.253 176.870 0.002 0.000 1.128 367 L CA 0.258 55.116 54.840 0.030 0.000 0.868 367 L CB -0.117 41.942 42.059 0.001 0.000 1.006 367 L HN 0.125 nan 8.230 nan 0.000 0.454 368 S N -0.782 114.920 115.700 0.004 0.000 2.440 368 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 368 S C 2.084 176.671 174.600 -0.021 0.000 1.010 368 S CA 1.218 59.406 58.200 -0.020 0.000 0.972 368 S CB -0.453 62.718 63.200 -0.049 0.000 0.774 368 S HN 0.537 nan 8.310 nan 0.000 0.501 369 S N 0.928 116.621 115.700 -0.011 0.000 2.522 369 S HA 0.111 4.581 4.470 -0.000 0.000 0.227 369 S C 0.587 175.182 174.600 -0.008 0.000 0.986 369 S CA 0.311 58.508 58.200 -0.004 0.000 0.929 369 S CB -0.651 62.558 63.200 0.016 0.000 0.769 369 S HN 0.747 nan 8.310 nan 0.000 0.529 370 N N 0.327 119.016 118.700 -0.019 0.000 3.211 370 N HA 0.233 4.973 4.740 -0.000 0.000 0.183 370 N C -2.926 172.559 175.510 -0.041 0.000 1.447 370 N CA -0.785 52.249 53.050 -0.026 0.000 0.840 370 N CB 0.892 39.363 38.487 -0.026 0.000 1.611 370 N HN -0.055 nan 8.380 nan 0.000 0.610 371 P HA -0.053 nan 4.420 nan 0.000 0.218 371 P C -1.708 175.560 177.300 -0.053 0.000 1.148 371 P CA 0.987 64.062 63.100 -0.042 0.000 0.822 371 P CB -0.285 31.399 31.700 -0.026 0.000 0.784 372 P HA -0.035 nan 4.420 nan 0.000 0.230 372 P C 1.191 178.453 177.300 -0.062 0.000 1.158 372 P CA 0.880 63.952 63.100 -0.047 0.000 0.769 372 P CB -0.462 31.217 31.700 -0.034 0.000 0.807 373 L N -1.244 119.933 121.223 -0.078 0.000 2.456 373 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 373 L C 2.282 179.065 176.870 -0.145 0.000 1.148 373 L CA 0.681 55.462 54.840 -0.099 0.000 0.825 373 L CB -0.856 41.141 42.059 -0.104 0.000 0.937 373 L HN -0.006 nan 8.230 nan 0.000 0.450 374 A N 0.557 123.284 122.820 -0.155 0.000 1.986 374 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 374 A C 2.438 179.952 177.584 -0.116 0.000 1.171 374 A CA 2.413 54.351 52.037 -0.165 0.000 0.640 374 A CB -0.951 17.983 19.000 -0.109 0.000 0.811 374 A HN 0.542 nan 8.150 nan 0.000 0.451 375 T N -2.239 112.263 114.554 -0.086 0.000 2.929 375 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 375 T C 1.649 176.307 174.700 -0.071 0.000 1.085 375 T CA 1.602 63.661 62.100 -0.070 0.000 1.125 375 T CB -0.412 68.424 68.868 -0.053 0.000 0.874 375 T HN 0.422 nan 8.240 nan 0.000 0.494 376 I N -0.342 120.185 120.570 -0.072 0.000 2.810 376 I HA 0.210 4.380 4.170 -0.000 0.000 0.262 376 I C 2.331 178.419 176.117 -0.048 0.000 1.131 376 I CA 0.236 61.505 61.300 -0.052 0.000 1.453 376 I CB -0.027 37.957 38.000 -0.026 0.000 1.161 376 I HN 0.140 nan 8.210 nan 0.000 0.444 377 L N 0.841 122.016 121.223 -0.079 0.000 2.093 377 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 377 L C 0.879 177.781 176.870 0.054 0.000 1.085 377 L CA 1.023 55.847 54.840 -0.026 0.000 0.755 377 L CB -0.034 41.790 42.059 -0.393 0.000 0.904 377 L HN 0.124 nan 8.230 nan 0.000 0.435 378 I N 2.065 122.596 120.570 -0.065 0.000 2.287 378 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 378 I C -2.028 173.912 176.117 -0.295 0.000 1.069 378 I CA -1.927 59.302 61.300 -0.118 0.000 1.237 378 I CB 0.718 38.701 38.000 -0.029 0.000 1.418 378 I HN -0.122 nan 8.210 nan 0.000 0.481 379 P HA 0.198 nan 4.420 nan 0.000 0.274 379 P C -2.256 174.817 177.300 -0.380 0.000 1.237 379 P CA -1.506 61.328 63.100 -0.444 0.000 0.793 379 P CB 0.338 31.710 31.700 -0.547 0.000 0.977 380 P HA -0.243 nan 4.420 nan 0.000 0.218 380 P C 1.626 178.855 177.300 -0.119 0.000 1.154 380 P CA 1.881 64.908 63.100 -0.121 0.000 0.872 380 P CB -0.671 30.999 31.700 -0.051 0.000 0.790 381 H N -1.158 117.848 119.070 -0.107 0.000 2.457 381 H HA 0.121 4.677 4.556 -0.000 0.000 0.294 381 H C 1.533 176.825 175.328 -0.060 0.000 1.064 381 H CA 1.366 57.371 56.048 -0.072 0.000 1.330 381 H CB -0.766 28.961 29.762 -0.059 0.000 1.395 381 H HN 0.037 nan 8.280 nan 0.000 0.541 382 A N 1.495 123.895 122.820 -0.700 0.000 2.209 382 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 382 A C 1.914 179.409 177.584 -0.148 0.000 1.158 382 A CA 0.228 52.039 52.037 -0.376 0.000 0.742 382 A CB -0.328 18.394 19.000 -0.464 0.000 0.790 382 A HN 0.455 nan 8.150 nan 0.000 0.472 383 R N -0.541 119.878 120.500 -0.135 0.000 2.552 383 R HA 0.391 4.731 4.340 -0.000 0.000 0.314 383 R C -0.708 175.575 176.300 -0.029 0.000 1.041 383 R CA -0.182 55.881 56.100 -0.062 0.000 1.076 383 R CB 0.153 30.413 30.300 -0.065 0.000 1.290 383 R HN 0.383 nan 8.270 nan 0.000 0.563 384 I N 1.455 122.017 120.570 -0.012 0.000 2.428 384 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 384 I C 0.901 177.025 176.117 0.011 0.000 1.019 384 I CA -0.244 61.060 61.300 0.007 0.000 1.351 384 I CB 1.153 39.170 38.000 0.027 0.000 1.412 384 I HN 0.170 nan 8.210 nan 0.000 0.513 385 Q N 0.000 119.805 119.800 0.008 0.000 2.315 385 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 385 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 385 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481