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 1pyx_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXXFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QA 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 0.000 174.578 174.600 -0.037 0.000 1.055 35 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 35 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 36 K N 1.379 121.755 120.400 -0.041 0.000 2.416 36 K HA 0.437 4.754 4.320 -0.005 0.000 0.283 36 K C -1.021 175.528 176.600 -0.085 0.000 1.037 36 K CA -0.220 56.030 56.287 -0.061 0.000 0.995 36 K CB 0.225 32.691 32.500 -0.057 0.000 0.938 36 K HN 0.533 nan 8.250 nan 0.000 0.475 37 V N 4.017 123.862 119.914 -0.115 0.000 2.495 37 V HA 0.231 4.348 4.120 -0.005 0.000 0.298 37 V C -0.367 175.575 176.094 -0.253 0.000 1.031 37 V CA -0.772 61.428 62.300 -0.167 0.000 0.871 37 V CB 1.922 33.665 31.823 -0.133 0.000 0.988 37 V HN 0.847 nan 8.190 nan 0.000 0.432 38 T N 3.244 117.532 114.554 -0.442 0.000 2.771 38 T HA 0.466 4.813 4.350 -0.005 0.000 0.281 38 T C -0.035 174.302 174.700 -0.604 0.000 0.982 38 T CA -0.275 61.488 62.100 -0.561 0.000 0.978 38 T CB 1.233 69.604 68.868 -0.828 0.000 0.930 38 T HN 0.679 nan 8.240 nan 0.000 0.447 39 T N 3.310 117.629 114.554 -0.391 0.000 2.797 39 T HA 0.693 5.040 4.350 -0.005 0.000 0.279 39 T C -0.102 174.400 174.700 -0.330 0.000 0.991 39 T CA -0.628 61.274 62.100 -0.329 0.000 0.979 39 T CB 1.121 69.857 68.868 -0.220 0.000 0.943 39 T HN 0.600 nan 8.240 nan 0.000 0.444 40 V N 0.553 120.244 119.914 -0.372 0.000 3.130 40 V HA 0.872 4.989 4.120 -0.005 0.000 0.310 40 V C -0.956 174.923 176.094 -0.358 0.000 1.158 40 V CA -0.975 61.063 62.300 -0.437 0.000 1.029 40 V CB 1.992 33.284 31.823 -0.885 0.000 1.057 40 V HN 0.545 nan 8.190 nan 0.000 0.436 41 V N 2.199 121.944 119.914 -0.282 0.000 2.357 41 V HA 0.869 4.986 4.120 -0.005 0.000 0.284 41 V C 0.506 176.492 176.094 -0.180 0.000 1.018 41 V CA 0.367 62.546 62.300 -0.201 0.000 0.841 41 V CB 0.951 32.706 31.823 -0.112 0.000 0.991 41 V HN 1.437 nan 8.190 nan 0.000 0.437 42 A N 3.613 126.300 122.820 -0.222 0.000 2.374 42 A HA 0.827 5.144 4.320 -0.005 0.000 0.317 42 A C 0.010 177.483 177.584 -0.185 0.000 1.094 42 A CA -0.568 51.376 52.037 -0.155 0.000 0.765 42 A CB 1.432 20.356 19.000 -0.127 0.000 1.268 42 A HN 0.645 nan 8.150 nan 0.000 0.438 43 T N 3.747 118.101 114.554 -0.334 0.000 2.869 43 T HA 0.457 4.804 4.350 -0.005 0.000 0.295 43 T C -2.494 172.077 174.700 -0.216 0.000 0.987 43 T CA -0.572 61.283 62.100 -0.408 0.000 1.109 43 T CB 0.785 69.118 68.868 -0.891 0.000 0.932 43 T HN 0.397 nan 8.240 nan 0.000 0.518 44 P HA 0.142 nan 4.420 nan 0.000 0.269 44 P C 1.138 178.549 177.300 0.186 0.000 1.209 44 P CA -0.099 63.100 63.100 0.165 0.000 0.776 44 P CB 0.433 32.210 31.700 0.130 0.000 0.876 45 G N 1.892 110.791 108.800 0.166 0.000 2.433 45 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.216 45 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.216 45 G C 0.240 175.227 174.900 0.146 0.000 1.186 45 G CA 0.669 45.885 45.100 0.192 0.000 0.779 45 G HN 0.648 nan 8.290 nan 0.000 0.543 46 Q N -1.518 118.333 119.800 0.085 0.000 2.552 46 Q HA 0.569 4.906 4.340 -0.005 0.000 0.289 46 Q C 0.251 176.290 176.000 0.065 0.000 1.097 46 Q CA -0.326 55.516 55.803 0.065 0.000 0.812 46 Q CB 1.533 30.291 28.738 0.033 0.000 1.460 46 Q HN 0.989 nan 8.270 nan 0.000 0.452 47 G N 0.692 109.526 108.800 0.056 0.000 2.632 47 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.224 47 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.224 47 G C -2.458 172.476 174.900 0.057 0.000 1.341 47 G CA -0.517 44.614 45.100 0.052 0.000 0.880 47 G HN 0.655 nan 8.290 nan 0.000 0.566 48 P HA 0.357 nan 4.420 nan 0.000 0.269 48 P C -0.529 176.803 177.300 0.054 0.000 1.209 48 P CA 0.015 63.143 63.100 0.047 0.000 0.776 48 P CB 0.586 32.309 31.700 0.038 0.000 0.876 49 D N 2.935 123.367 120.400 0.053 0.000 2.608 49 D HA 0.019 4.656 4.640 -0.005 0.000 0.224 49 D C -0.496 175.821 176.300 0.030 0.000 1.123 49 D CA -0.157 53.874 54.000 0.051 0.000 1.030 49 D CB -0.348 40.490 40.800 0.063 0.000 1.093 49 D HN 0.012 nan 8.370 nan 0.000 0.497 50 R N 3.381 123.896 120.500 0.025 0.000 2.272 50 R HA 0.341 4.678 4.340 -0.005 0.000 0.323 50 R C -2.454 173.844 176.300 -0.002 0.000 1.002 50 R CA -2.059 54.049 56.100 0.013 0.000 0.900 50 R CB 1.025 31.337 30.300 0.019 0.000 1.151 50 R HN 0.266 nan 8.270 nan 0.000 0.507 51 P HA -0.044 nan 4.420 nan 0.000 0.263 51 P C -0.468 176.788 177.300 -0.073 0.000 1.175 51 P CA 0.409 63.475 63.100 -0.056 0.000 0.761 51 P CB 0.631 32.300 31.700 -0.051 0.000 0.794 52 Q N 1.208 120.931 119.800 -0.128 0.000 2.301 52 Q HA 0.335 4.672 4.340 -0.005 0.000 0.267 52 Q C -0.419 175.441 176.000 -0.234 0.000 1.035 52 Q CA -0.796 54.904 55.803 -0.172 0.000 0.856 52 Q CB 2.101 30.694 28.738 -0.242 0.000 1.337 52 Q HN 0.412 nan 8.270 nan 0.000 0.450 53 E N 1.227 121.309 120.200 -0.196 0.000 2.197 53 E HA 0.424 4.771 4.350 -0.005 0.000 0.281 53 E C -1.493 174.969 176.600 -0.230 0.000 0.995 53 E CA -0.502 55.779 56.400 -0.199 0.000 0.808 53 E CB 1.240 30.857 29.700 -0.138 0.000 1.093 53 E HN 0.256 nan 8.360 nan 0.000 0.394 54 V N 2.886 122.643 119.914 -0.262 0.000 2.588 54 V HA 0.369 4.486 4.120 -0.005 0.000 0.304 54 V C -0.553 175.447 176.094 -0.156 0.000 1.042 54 V CA -0.800 61.377 62.300 -0.205 0.000 0.877 54 V CB 2.074 33.742 31.823 -0.258 0.000 0.996 54 V HN 0.592 nan 8.190 nan 0.000 0.425 55 S N 3.907 119.551 115.700 -0.093 0.000 2.519 55 S HA 0.836 5.303 4.470 -0.005 0.000 0.309 55 S C -1.186 173.397 174.600 -0.028 0.000 1.100 55 S CA -0.559 57.548 58.200 -0.155 0.000 1.059 55 S CB 1.153 64.272 63.200 -0.134 0.000 1.008 55 S HN 0.760 nan 8.310 nan 0.000 0.478 56 Y N -0.406 119.849 120.300 -0.074 0.000 2.609 56 Y HA 0.898 5.446 4.550 -0.005 0.000 0.342 56 Y C -0.190 175.679 175.900 -0.052 0.000 1.058 56 Y CA -0.949 57.123 58.100 -0.047 0.000 1.055 56 Y CB 1.130 39.575 38.460 -0.025 0.000 1.292 56 Y HN 0.477 nan 8.280 nan 0.000 0.476 57 T N -0.649 114.016 114.554 0.185 0.000 2.654 57 T HA 0.374 4.721 4.350 -0.005 0.000 0.289 57 T C -1.397 173.364 174.700 0.101 0.000 1.062 57 T CA -0.136 62.017 62.100 0.088 0.000 1.041 57 T CB 0.659 69.534 68.868 0.012 0.000 1.417 57 T HN 0.836 nan 8.240 nan 0.000 0.510 58 D N 1.301 121.729 120.400 0.047 0.000 2.689 58 D HA -0.109 4.529 4.640 -0.005 0.000 0.237 58 D C -0.372 175.950 176.300 0.037 0.000 1.148 58 D CA 0.877 54.894 54.000 0.028 0.000 0.656 58 D CB -1.566 39.238 40.800 0.006 0.000 1.050 58 D HN 0.462 nan 8.370 nan 0.000 0.426 59 T N 0.854 115.442 114.554 0.056 0.000 2.834 59 T HA 0.325 4.672 4.350 -0.005 0.000 0.298 59 T C 0.712 175.462 174.700 0.083 0.000 0.966 59 T CA -0.028 62.104 62.100 0.053 0.000 1.141 59 T CB 0.908 69.775 68.868 -0.002 0.000 0.905 59 T HN 0.302 nan 8.240 nan 0.000 0.535 60 K N 1.064 121.550 120.400 0.144 0.000 2.527 60 K HA 0.617 4.934 4.320 -0.005 0.000 0.260 60 K C -1.374 175.349 176.600 0.204 0.000 0.937 60 K CA -1.071 55.310 56.287 0.156 0.000 0.826 60 K CB 1.107 33.648 32.500 0.070 0.000 1.359 60 K HN 0.189 nan 8.250 nan 0.000 0.434 61 V N 3.843 123.843 119.914 0.143 0.000 2.585 61 V HA 0.072 4.189 4.120 -0.005 0.000 0.296 61 V C 0.999 177.078 176.094 -0.025 0.000 1.035 61 V CA 0.161 62.440 62.300 -0.035 0.000 1.084 61 V CB 0.238 32.007 31.823 -0.090 0.000 0.953 61 V HN 0.887 nan 8.190 nan 0.000 0.483 62 I N 1.524 122.063 120.570 -0.052 0.000 4.338 62 I HA 0.721 4.888 4.170 -0.005 0.000 0.329 62 I C 0.550 176.649 176.117 -0.029 0.000 1.378 62 I CA 0.011 61.312 61.300 0.001 0.000 1.170 62 I CB 0.798 38.846 38.000 0.080 0.000 1.206 62 I HN 0.632 nan 8.210 nan 0.000 0.432 63 G N 0.818 109.565 108.800 -0.089 0.000 2.547 63 G HA2 0.486 4.443 3.960 -0.005 0.000 0.291 63 G HA3 0.486 4.443 3.960 -0.005 0.000 0.291 63 G C -2.124 172.701 174.900 -0.125 0.000 1.471 63 G CA -0.624 44.423 45.100 -0.089 0.000 0.798 63 G HN 0.130 nan 8.290 nan 0.000 0.504 64 N N -1.305 117.336 118.700 -0.098 0.000 2.853 64 N HA 0.771 5.508 4.740 -0.005 0.000 0.258 64 N C -0.669 174.802 175.510 -0.065 0.000 1.444 64 N CA -0.473 52.522 53.050 -0.092 0.000 0.837 64 N CB 2.508 40.949 38.487 -0.076 0.000 1.489 64 N HN 1.114 nan 8.380 nan 0.000 0.529 65 G N -0.908 107.867 108.800 -0.042 0.000 2.673 65 G HA2 0.289 4.246 3.960 -0.005 0.000 0.292 65 G HA3 0.289 4.246 3.960 -0.005 0.000 0.292 65 G C 0.445 175.362 174.900 0.029 0.000 1.450 65 G CA -0.231 44.864 45.100 -0.008 0.000 0.837 65 G HN 0.463 nan 8.290 nan 0.000 0.505 66 S N -0.435 115.299 115.700 0.057 0.000 2.440 66 S HA -0.092 4.375 4.470 -0.005 0.000 0.240 66 S C 0.939 175.676 174.600 0.227 0.000 1.014 66 S CA 1.590 59.852 58.200 0.103 0.000 0.980 66 S CB -0.124 63.126 63.200 0.084 0.000 0.775 66 S HN 0.708 nan 8.310 nan 0.000 0.499 67 F N 1.251 121.194 119.950 -0.010 0.000 2.733 67 F HA 0.600 5.124 4.527 -0.004 0.000 0.380 67 F C 0.499 176.307 175.800 0.012 0.000 1.324 67 F CA -0.353 57.649 58.000 0.003 0.000 1.178 67 F CB 0.962 39.959 39.000 -0.005 0.000 1.093 67 F HN 0.345 nan 8.300 nan 0.000 0.512 68 G N -0.123 108.659 108.800 -0.030 0.000 2.623 68 G HA2 0.597 4.554 3.960 -0.005 0.000 0.290 68 G HA3 0.597 4.554 3.960 -0.005 0.000 0.290 68 G C -2.286 172.555 174.900 -0.099 0.000 1.437 68 G CA -0.704 44.361 45.100 -0.059 0.000 0.798 68 G HN 0.000 nan 8.290 nan 0.000 0.488 69 V N -0.500 119.332 119.914 -0.138 0.000 2.851 69 V HA 0.651 4.768 4.120 -0.005 0.000 0.307 69 V C -0.583 175.314 176.094 -0.328 0.000 1.129 69 V CA -0.775 61.363 62.300 -0.270 0.000 0.932 69 V CB 1.712 33.309 31.823 -0.376 0.000 1.024 69 V HN 0.769 nan 8.190 nan 0.000 0.426 70 V N 4.124 123.825 119.914 -0.356 0.000 2.495 70 V HA 0.593 4.710 4.120 -0.005 0.000 0.298 70 V C -1.091 174.807 176.094 -0.327 0.000 1.031 70 V CA -0.717 61.438 62.300 -0.242 0.000 0.871 70 V CB 1.556 33.323 31.823 -0.093 0.000 0.988 70 V HN 0.773 nan 8.190 nan 0.000 0.432 71 Y N 1.960 122.252 120.300 -0.014 0.000 2.528 71 Y HA 0.605 5.153 4.550 -0.005 0.000 0.335 71 Y C 0.300 176.189 175.900 -0.018 0.000 1.093 71 Y CA -0.637 57.451 58.100 -0.019 0.000 1.134 71 Y CB 1.558 39.996 38.460 -0.037 0.000 1.253 71 Y HN 0.591 nan 8.280 nan 0.000 0.478 72 Q N 1.433 121.320 119.800 0.145 0.000 2.266 72 Q HA 0.851 5.188 4.340 -0.005 0.000 0.261 72 Q C -1.650 174.335 176.000 -0.025 0.000 0.985 72 Q CA -0.865 54.943 55.803 0.007 0.000 0.873 72 Q CB 1.792 30.467 28.738 -0.105 0.000 1.306 72 Q HN 0.842 nan 8.270 nan 0.000 0.447 73 A N 3.078 125.842 122.820 -0.094 0.000 2.606 73 A HA 0.537 4.854 4.320 -0.005 0.000 0.293 73 A C -1.806 175.744 177.584 -0.057 0.000 1.082 73 A CA -0.785 51.207 52.037 -0.074 0.000 0.685 73 A CB 1.945 20.804 19.000 -0.236 0.000 1.284 73 A HN 0.659 nan 8.150 nan 0.000 0.408 74 K N 2.038 122.447 120.400 0.015 0.000 2.307 74 K HA 0.573 4.890 4.320 -0.005 0.000 0.263 74 K C -1.088 175.563 176.600 0.085 0.000 0.973 74 K CA -0.507 55.791 56.287 0.018 0.000 0.846 74 K CB 0.689 33.190 32.500 0.001 0.000 1.100 74 K HN 0.706 nan 8.250 nan 0.000 0.438 75 L N 4.593 125.863 121.223 0.079 0.000 2.462 75 L HA 0.003 4.340 4.340 -0.005 0.000 0.272 75 L C 1.536 178.444 176.870 0.063 0.000 1.166 75 L CA -0.744 54.159 54.840 0.104 0.000 0.880 75 L CB 0.588 42.707 42.059 0.099 0.000 1.142 75 L HN 0.902 nan 8.230 nan 0.000 0.473 76 C N 1.207 120.537 119.300 0.050 0.000 2.413 76 C HA -0.179 4.278 4.460 -0.005 0.000 0.276 76 C C 2.245 177.242 174.990 0.011 0.000 1.248 76 C CA 0.882 59.909 59.018 0.015 0.000 1.742 76 C CB -0.924 26.809 27.740 -0.013 0.000 2.017 76 C HN 0.973 nan 8.230 nan 0.000 0.481 77 D N 1.915 122.324 120.400 0.016 0.000 2.119 77 D HA -0.135 4.502 4.640 -0.005 0.000 0.199 77 D C 1.931 178.242 176.300 0.018 0.000 0.987 77 D CA 2.125 56.133 54.000 0.014 0.000 0.858 77 D CB -1.088 39.723 40.800 0.018 0.000 1.008 77 D HN 0.582 nan 8.370 nan 0.000 0.450 78 S N -1.123 114.595 115.700 0.029 0.000 2.522 78 S HA 0.279 4.746 4.470 -0.005 0.000 0.227 78 S C 1.945 176.559 174.600 0.024 0.000 0.986 78 S CA 0.713 58.929 58.200 0.027 0.000 0.929 78 S CB -0.026 63.195 63.200 0.035 0.000 0.769 78 S HN 0.755 nan 8.310 nan 0.000 0.529 79 G N 0.984 109.798 108.800 0.024 0.000 2.184 79 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.264 79 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.264 79 G C -0.176 174.733 174.900 0.015 0.000 0.975 79 G CA 0.272 45.382 45.100 0.016 0.000 0.642 79 G HN 0.603 nan 8.290 nan 0.000 0.536 80 E N -0.215 120.001 120.200 0.028 0.000 2.398 80 E HA 0.457 4.804 4.350 -0.005 0.000 0.263 80 E C 0.812 177.423 176.600 0.017 0.000 1.046 80 E CA -0.237 56.182 56.400 0.031 0.000 0.908 80 E CB 0.610 30.340 29.700 0.049 0.000 0.963 80 E HN 0.391 nan 8.360 nan 0.000 0.431 81 L N 2.610 123.832 121.223 -0.001 0.000 2.379 81 L HA 0.480 4.817 4.340 -0.005 0.000 0.269 81 L C -0.053 176.832 176.870 0.025 0.000 1.084 81 L CA -0.637 54.156 54.840 -0.079 0.000 0.802 81 L CB 1.019 42.901 42.059 -0.294 0.000 1.175 81 L HN 0.343 nan 8.230 nan 0.000 0.448 82 V N -1.174 118.744 119.914 0.007 0.000 3.206 82 V HA 0.957 5.074 4.120 -0.005 0.000 0.305 82 V C -0.768 175.388 176.094 0.104 0.000 1.257 82 V CA -0.866 61.491 62.300 0.094 0.000 1.057 82 V CB 1.672 33.531 31.823 0.060 0.000 1.075 82 V HN 0.825 nan 8.190 nan 0.000 0.443 83 A N 1.585 124.492 122.820 0.145 0.000 2.355 83 A HA 0.954 5.271 4.320 -0.005 0.000 0.324 83 A C -0.769 176.862 177.584 0.079 0.000 1.117 83 A CA -0.780 51.343 52.037 0.143 0.000 0.785 83 A CB 1.164 20.267 19.000 0.172 0.000 1.254 83 A HN 0.966 nan 8.150 nan 0.000 0.453 84 I N 1.676 122.297 120.570 0.085 0.000 2.439 84 I HA 0.295 4.462 4.170 -0.005 0.000 0.283 84 I C -0.110 176.066 176.117 0.098 0.000 1.023 84 I CA -0.381 60.965 61.300 0.077 0.000 1.100 84 I CB 1.860 39.894 38.000 0.056 0.000 1.238 84 I HN 0.683 nan 8.210 nan 0.000 0.445 85 K N 6.998 127.420 120.400 0.037 0.000 2.262 85 K HA 0.314 4.631 4.320 -0.005 0.000 0.282 85 K C -0.537 176.065 176.600 0.003 0.000 1.066 85 K CA -0.525 55.768 56.287 0.009 0.000 0.901 85 K CB 0.910 33.413 32.500 0.005 0.000 1.089 85 K HN 0.457 nan 8.250 nan 0.000 0.476 86 K N 4.522 124.936 120.400 0.024 0.000 2.293 86 K HA 0.259 4.576 4.320 -0.005 0.000 0.267 86 K C -1.041 175.602 176.600 0.071 0.000 1.010 86 K CA -0.787 55.529 56.287 0.048 0.000 0.875 86 K CB 1.194 33.761 32.500 0.113 0.000 1.106 86 K HN 0.450 nan 8.250 nan 0.000 0.450 87 V N 2.084 122.066 119.914 0.114 0.000 2.876 87 V HA 0.513 4.630 4.120 -0.005 0.000 0.312 87 V C -0.795 175.367 176.094 0.113 0.000 1.085 87 V CA -1.336 61.020 62.300 0.094 0.000 0.945 87 V CB 1.546 33.413 31.823 0.074 0.000 1.017 87 V HN 0.700 nan 8.190 nan 0.000 0.428 88 L N 2.948 124.115 121.223 -0.092 0.000 2.453 88 L HA 0.518 4.855 4.340 -0.005 0.000 0.272 88 L C 0.049 176.886 176.870 -0.055 0.000 1.182 88 L CA 0.860 55.496 54.840 -0.339 0.000 0.858 88 L CB 0.847 42.664 42.059 -0.404 0.000 1.120 88 L HN 0.985 nan 8.230 nan 0.000 0.474 89 Q N 3.335 123.092 119.800 -0.071 0.000 2.333 89 Q HA 0.244 4.581 4.340 -0.005 0.000 0.268 89 Q C -1.187 174.842 176.000 0.048 0.000 1.007 89 Q CA -0.514 55.324 55.803 0.057 0.000 0.810 89 Q CB 1.268 30.106 28.738 0.167 0.000 1.264 89 Q HN 0.534 nan 8.270 nan 0.000 0.452 90 D N 3.432 123.869 120.400 0.061 0.000 2.426 90 D HA -0.033 4.604 4.640 -0.005 0.000 0.261 90 D C 0.403 176.774 176.300 0.117 0.000 1.245 90 D CA 0.164 54.205 54.000 0.068 0.000 0.917 90 D CB 0.875 41.688 40.800 0.022 0.000 1.123 90 D HN 0.401 nan 8.370 nan 0.000 0.508 91 K N 3.555 124.004 120.400 0.081 0.000 2.281 91 K HA -0.139 4.178 4.320 -0.005 0.000 0.203 91 K C 1.379 178.035 176.600 0.093 0.000 1.046 91 K CA 0.788 57.111 56.287 0.059 0.000 0.938 91 K CB 0.006 32.525 32.500 0.033 0.000 0.737 91 K HN 0.476 nan 8.250 nan 0.000 0.458 92 R N -0.511 120.095 120.500 0.177 0.000 2.310 92 R HA 0.181 4.518 4.340 -0.005 0.000 0.202 92 R C -0.091 176.401 176.300 0.320 0.000 0.933 92 R CA 0.100 56.340 56.100 0.234 0.000 1.054 92 R CB 0.104 30.586 30.300 0.303 0.000 0.985 92 R HN -0.010 nan 8.270 nan 0.000 0.489 93 F N -0.643 119.311 119.950 0.007 0.000 2.715 93 F HA 0.381 4.905 4.527 -0.005 0.000 0.318 93 F C -0.039 175.771 175.800 0.017 0.000 1.141 93 F CA -1.299 56.707 58.000 0.009 0.000 0.950 93 F CB 0.980 39.985 39.000 0.009 0.000 1.374 93 F HN -0.442 nan 8.300 nan 0.000 0.477 94 K N 1.320 121.847 120.400 0.213 0.000 2.110 94 K HA 0.220 4.537 4.320 -0.005 0.000 0.263 94 K C -0.660 176.017 176.600 0.128 0.000 0.975 94 K CA -0.529 55.834 56.287 0.126 0.000 0.895 94 K CB 1.274 33.814 32.500 0.066 0.000 1.060 94 K HN 0.615 nan 8.250 nan 0.000 0.448 95 N N 2.995 121.743 118.700 0.081 0.000 2.411 95 N HA 0.015 4.752 4.740 -0.005 0.000 0.259 95 N C 0.897 176.410 175.510 0.004 0.000 1.103 95 N CA 0.204 53.281 53.050 0.044 0.000 0.954 95 N CB 0.622 39.122 38.487 0.022 0.000 1.085 95 N HN 0.531 nan 8.380 nan 0.000 0.485 96 R N 3.267 123.779 120.500 0.020 0.000 2.081 96 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 96 R C 1.634 177.927 176.300 -0.012 0.000 1.131 96 R CA 1.511 57.615 56.100 0.007 0.000 0.960 96 R CB 0.007 30.320 30.300 0.023 0.000 0.856 96 R HN 0.728 nan 8.270 nan 0.000 0.436 97 E N 0.263 120.462 120.200 -0.002 0.000 2.058 97 E HA -0.236 4.111 4.350 -0.005 0.000 0.194 97 E C 1.993 178.561 176.600 -0.053 0.000 0.997 97 E CA 1.367 57.773 56.400 0.011 0.000 0.801 97 E CB -0.124 29.594 29.700 0.030 0.000 0.746 97 E HN 0.290 nan 8.360 nan 0.000 0.450 98 L N 1.050 122.212 121.223 -0.101 0.000 2.017 98 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 98 L C 2.230 178.976 176.870 -0.207 0.000 1.073 98 L CA 1.766 56.483 54.840 -0.205 0.000 0.745 98 L CB -0.499 41.373 42.059 -0.313 0.000 0.894 98 L HN 0.128 nan 8.230 nan 0.000 0.432 99 Q N -0.178 119.533 119.800 -0.149 0.000 2.124 99 Q HA -0.138 4.199 4.340 -0.005 0.000 0.202 99 Q C 2.379 178.297 176.000 -0.135 0.000 0.977 99 Q CA 2.051 57.779 55.803 -0.125 0.000 0.850 99 Q CB -0.397 28.297 28.738 -0.073 0.000 0.901 99 Q HN 0.630 nan 8.270 nan 0.000 0.429 100 I N -0.116 120.375 120.570 -0.132 0.000 2.233 100 I HA -0.225 3.942 4.170 -0.005 0.000 0.243 100 I C 2.308 178.260 176.117 -0.275 0.000 1.093 100 I CA 0.837 62.032 61.300 -0.174 0.000 1.380 100 I CB -0.215 37.720 38.000 -0.108 0.000 1.067 100 I HN 0.185 nan 8.210 nan 0.000 0.413 101 M N -0.051 119.377 119.600 -0.286 0.000 2.213 101 M HA -0.191 4.286 4.480 -0.005 0.000 0.263 101 M C 2.270 178.444 176.300 -0.211 0.000 1.062 101 M CA 1.612 56.718 55.300 -0.323 0.000 1.105 101 M CB -0.471 31.988 32.600 -0.235 0.000 1.385 101 M HN 0.171 nan 8.290 nan 0.000 0.417 102 R N 0.298 120.697 120.500 -0.168 0.000 2.189 102 R HA -0.094 4.243 4.340 -0.005 0.000 0.223 102 R C 1.643 177.877 176.300 -0.110 0.000 1.092 102 R CA 0.876 56.914 56.100 -0.103 0.000 0.989 102 R CB -0.158 30.093 30.300 -0.083 0.000 0.876 102 R HN 0.437 nan 8.270 nan 0.000 0.457 103 K N 0.310 120.602 120.400 -0.180 0.000 2.379 103 K HA 0.138 4.455 4.320 -0.005 0.000 0.194 103 K C 0.241 176.710 176.600 -0.219 0.000 1.031 103 K CA 0.232 56.378 56.287 -0.236 0.000 1.037 103 K CB 0.345 32.614 32.500 -0.383 0.000 0.824 103 K HN 0.079 nan 8.250 nan 0.000 0.516 104 L N 1.450 122.584 121.223 -0.148 0.000 2.312 104 L HA 0.274 4.611 4.340 -0.005 0.000 0.281 104 L C -0.589 176.312 176.870 0.052 0.000 1.070 104 L CA -0.598 54.258 54.840 0.027 0.000 0.805 104 L CB 0.817 42.837 42.059 -0.065 0.000 1.174 104 L HN -0.086 nan 8.230 nan 0.000 0.434 105 D N 1.630 122.111 120.400 0.136 0.000 2.328 105 D HA 0.310 4.947 4.640 -0.005 0.000 0.243 105 D C -1.246 174.945 176.300 -0.181 0.000 1.324 105 D CA -0.282 53.719 54.000 0.002 0.000 0.966 105 D CB 0.622 41.455 40.800 0.055 0.000 1.324 105 D HN 0.576 nan 8.370 nan 0.000 0.549 106 H N 0.918 119.771 119.070 -0.360 0.000 2.974 106 H HA 0.267 4.820 4.556 -0.005 0.000 0.366 106 H C 1.304 176.480 175.328 -0.254 0.000 1.155 106 H CA -0.730 55.033 56.048 -0.476 0.000 1.186 106 H CB 1.268 30.540 29.762 -0.817 0.000 1.799 106 H HN 0.327 nan 8.280 nan 0.000 0.541 107 C N 2.421 121.407 119.300 -0.523 0.000 2.437 107 C HA 0.099 4.556 4.460 -0.005 0.000 0.283 107 C C 0.812 175.753 174.990 -0.081 0.000 1.424 107 C CA 0.255 59.108 59.018 -0.274 0.000 1.782 107 C CB -0.634 26.909 27.740 -0.328 0.000 1.833 107 C HN 0.657 nan 8.230 nan 0.000 0.532 108 N N 0.957 119.769 118.700 0.186 0.000 2.273 108 N HA 0.411 5.148 4.740 -0.005 0.000 0.231 108 N C -0.463 175.123 175.510 0.127 0.000 1.134 108 N CA 0.213 53.367 53.050 0.172 0.000 0.856 108 N CB 0.530 39.121 38.487 0.173 0.000 1.068 108 N HN 0.608 nan 8.380 nan 0.000 0.510 109 I N 0.612 121.251 120.570 0.115 0.000 2.499 109 I HA 0.166 4.333 4.170 -0.005 0.000 0.288 109 I C 0.026 176.185 176.117 0.071 0.000 1.048 109 I CA -0.962 60.409 61.300 0.117 0.000 1.062 109 I CB 2.945 41.015 38.000 0.117 0.000 1.238 109 I HN -0.289 nan 8.210 nan 0.000 0.426 110 V N 7.221 127.191 119.914 0.092 0.000 2.617 110 V HA 0.020 4.137 4.120 -0.005 0.000 0.304 110 V C 0.616 176.724 176.094 0.025 0.000 1.040 110 V CA 0.313 62.641 62.300 0.046 0.000 1.149 110 V CB 0.689 32.545 31.823 0.055 0.000 0.914 110 V HN 0.773 nan 8.190 nan 0.000 0.487 111 R N 5.301 125.796 120.500 -0.009 0.000 2.340 111 R HA 0.337 4.674 4.340 -0.005 0.000 0.300 111 R C -0.591 175.687 176.300 -0.037 0.000 1.069 111 R CA -0.748 55.331 56.100 -0.033 0.000 0.984 111 R CB 0.807 31.077 30.300 -0.050 0.000 1.003 111 R HN 0.715 nan 8.270 nan 0.000 0.459 112 L N 5.952 127.149 121.223 -0.044 0.000 2.325 112 L HA 0.218 4.555 4.340 -0.005 0.000 0.284 112 L C 0.841 177.665 176.870 -0.076 0.000 1.089 112 L CA 0.381 55.204 54.840 -0.029 0.000 0.836 112 L CB 0.693 42.743 42.059 -0.015 0.000 1.184 112 L HN 0.728 nan 8.230 nan 0.000 0.444 113 R N 3.922 124.328 120.500 -0.157 0.000 2.055 113 R HA 0.118 4.455 4.340 -0.005 0.000 0.226 113 R C -0.425 175.527 176.300 -0.579 0.000 1.135 113 R CA 1.222 57.044 56.100 -0.465 0.000 0.959 113 R CB -0.018 29.876 30.300 -0.675 0.000 0.854 113 R HN 0.598 nan 8.270 nan 0.000 0.431 114 Y N -1.396 118.976 120.300 0.121 0.000 2.689 114 Y HA 0.407 4.954 4.550 -0.005 0.000 0.333 114 Y C -0.780 175.253 175.900 0.222 0.000 1.190 114 Y CA -1.730 56.442 58.100 0.120 0.000 1.063 114 Y CB 1.421 39.933 38.460 0.086 0.000 1.294 114 Y HN -0.064 nan 8.280 nan 0.000 0.466 115 F N 0.576 120.685 119.950 0.266 0.000 2.619 115 F HA 0.895 5.419 4.527 -0.005 0.000 0.308 115 F C -1.718 174.160 175.800 0.129 0.000 1.097 115 F CA -1.748 56.289 58.000 0.062 0.000 0.953 115 F CB 1.833 40.791 39.000 -0.069 0.000 1.287 115 F HN 0.408 nan 8.300 nan 0.000 0.446 116 F N -0.079 119.869 119.950 -0.005 0.000 2.713 116 F HA 0.773 5.297 4.527 -0.005 0.000 0.311 116 F C -2.420 173.290 175.800 -0.149 0.000 1.141 116 F CA -1.974 55.980 58.000 -0.076 0.000 0.939 116 F CB 1.038 40.030 39.000 -0.014 0.000 1.325 116 F HN 0.534 nan 8.300 nan 0.000 0.453 117 Y N 1.142 121.653 120.300 0.352 0.000 2.457 117 Y HA 0.744 5.291 4.550 -0.005 0.000 0.333 117 Y C 0.368 176.476 175.900 0.347 0.000 1.119 117 Y CA -0.254 57.990 58.100 0.240 0.000 1.143 117 Y CB 2.132 40.711 38.460 0.198 0.000 1.230 117 Y HN 0.907 nan 8.280 nan 0.000 0.469 118 S N 0.039 115.990 115.700 0.418 0.000 2.688 118 S HA 0.936 5.403 4.470 -0.005 0.000 0.275 118 S C -0.931 173.869 174.600 0.333 0.000 1.175 118 S CA -0.498 57.916 58.200 0.357 0.000 0.818 118 S CB 1.761 65.179 63.200 0.363 0.000 1.157 118 S HN 0.923 nan 8.310 nan 0.000 0.482 126 V N 3.527 123.397 119.914 -0.074 0.000 2.483 126 V HA 0.503 4.620 4.120 -0.005 0.000 0.295 126 V C -0.765 175.281 176.094 -0.080 0.000 1.035 126 V CA -0.603 61.718 62.300 0.034 0.000 0.896 126 V CB 0.905 32.774 31.823 0.078 0.000 0.986 126 V HN 0.489 nan 8.190 nan 0.000 0.447 127 Y N 3.845 124.231 120.300 0.143 0.000 2.409 127 Y HA 0.654 5.201 4.550 -0.005 0.000 0.339 127 Y C -0.132 175.813 175.900 0.076 0.000 1.033 127 Y CA -0.875 57.279 58.100 0.090 0.000 1.094 127 Y CB 1.858 40.338 38.460 0.033 0.000 1.210 127 Y HN 0.538 nan 8.280 nan 0.000 0.456 128 L N 3.483 124.780 121.223 0.123 0.000 2.295 128 L HA 0.556 4.893 4.340 -0.005 0.000 0.285 128 L C -1.394 175.346 176.870 -0.217 0.000 1.035 128 L CA -0.538 54.203 54.840 -0.165 0.000 0.806 128 L CB 0.704 42.696 42.059 -0.111 0.000 1.214 128 L HN 0.600 nan 8.230 nan 0.000 0.426 129 N N 5.376 123.784 118.700 -0.486 0.000 2.443 129 N HA 0.547 5.284 4.740 -0.005 0.000 0.269 129 N C -1.434 173.865 175.510 -0.351 0.000 0.985 129 N CA -0.311 52.417 53.050 -0.537 0.000 0.921 129 N CB 1.617 39.361 38.487 -1.238 0.000 1.195 129 N HN 0.540 nan 8.380 nan 0.000 0.492 130 L N 1.955 123.098 121.223 -0.135 0.000 2.265 130 L HA 0.495 4.832 4.340 -0.005 0.000 0.289 130 L C -0.492 176.401 176.870 0.039 0.000 1.033 130 L CA -1.092 53.742 54.840 -0.011 0.000 0.814 130 L CB 0.951 43.005 42.059 -0.009 0.000 1.203 130 L HN 0.182 nan 8.230 nan 0.000 0.423 131 V N 5.647 125.634 119.914 0.121 0.000 2.385 131 V HA 0.368 4.485 4.120 -0.005 0.000 0.269 131 V C 0.309 176.445 176.094 0.070 0.000 1.043 131 V CA -0.181 62.204 62.300 0.141 0.000 0.906 131 V CB 1.072 33.084 31.823 0.315 0.000 0.995 131 V HN 0.532 nan 8.190 nan 0.000 0.467 132 L N 3.015 124.271 121.223 0.054 0.000 2.303 132 L HA 0.642 4.979 4.340 -0.005 0.000 0.266 132 L C -0.123 176.772 176.870 0.041 0.000 1.011 132 L CA -1.096 53.763 54.840 0.032 0.000 0.818 132 L CB 1.532 43.615 42.059 0.041 0.000 1.326 132 L HN 0.388 nan 8.230 nan 0.000 0.435 133 D N 0.132 120.543 120.400 0.020 0.000 2.423 133 D HA 0.032 4.669 4.640 -0.005 0.000 0.238 133 D C -0.800 175.546 176.300 0.075 0.000 1.142 133 D CA 0.310 54.333 54.000 0.038 0.000 0.884 133 D CB 0.717 41.519 40.800 0.004 0.000 1.199 133 D HN 0.238 nan 8.370 nan 0.000 0.438 134 Y N 1.705 122.000 120.300 -0.007 0.000 2.316 134 Y HA 0.364 4.911 4.550 -0.005 0.000 0.331 134 Y C -0.785 175.109 175.900 -0.009 0.000 1.083 134 Y CA -0.403 57.694 58.100 -0.005 0.000 1.206 134 Y CB 0.708 39.168 38.460 -0.001 0.000 1.195 134 Y HN 0.027 nan 8.280 nan 0.000 0.497 135 V N 9.108 128.544 119.914 -0.797 0.000 2.531 135 V HA 0.269 4.386 4.120 -0.005 0.000 0.301 135 V C -1.877 173.671 176.094 -0.911 0.000 1.034 135 V CA -1.647 60.290 62.300 -0.604 0.000 0.865 135 V CB 1.689 33.330 31.823 -0.303 0.000 0.995 135 V HN 0.729 nan 8.190 nan 0.000 0.424 136 P HA -0.045 nan 4.420 nan 0.000 0.216 136 P C 0.310 177.503 177.300 -0.178 0.000 1.150 136 P CA 1.325 64.242 63.100 -0.305 0.000 0.837 136 P CB 0.477 32.135 31.700 -0.070 0.000 0.786 137 E N -1.658 118.435 120.200 -0.177 0.000 2.431 137 E HA 0.452 4.799 4.350 -0.005 0.000 0.268 137 E C -0.298 176.221 176.600 -0.134 0.000 0.953 137 E CA -0.366 55.961 56.400 -0.122 0.000 0.810 137 E CB 1.863 31.500 29.700 -0.105 0.000 1.369 137 E HN -0.040 nan 8.360 nan 0.000 0.440 138 T N -3.278 111.222 114.554 -0.089 0.000 2.906 138 T HA 0.322 4.669 4.350 -0.005 0.000 0.295 138 T C 0.975 175.619 174.700 -0.092 0.000 1.061 138 T CA -0.693 61.356 62.100 -0.084 0.000 1.000 138 T CB 1.193 70.061 68.868 0.000 0.000 1.103 138 T HN 0.057 nan 8.240 nan 0.000 0.486 139 V N 1.333 121.162 119.914 -0.142 0.000 2.594 139 V HA -0.112 4.005 4.120 -0.005 0.000 0.253 139 V C 2.007 178.096 176.094 -0.009 0.000 1.069 139 V CA 1.882 64.091 62.300 -0.151 0.000 1.082 139 V CB -1.289 30.434 31.823 -0.167 0.000 0.680 139 V HN 0.913 nan 8.190 nan 0.000 0.469 140 Y N 1.340 121.594 120.300 -0.077 0.000 2.089 140 Y HA -0.254 4.293 4.550 -0.005 0.000 0.282 140 Y C 2.730 178.640 175.900 0.018 0.000 1.139 140 Y CA 1.941 60.028 58.100 -0.021 0.000 1.123 140 Y CB -0.257 38.182 38.460 -0.034 0.000 0.980 140 Y HN 0.074 nan 8.280 nan 0.000 0.493 141 R N -0.542 119.982 120.500 0.040 0.000 2.083 141 R HA -0.161 4.176 4.340 -0.005 0.000 0.237 141 R C 2.213 178.503 176.300 -0.016 0.000 1.137 141 R CA 1.780 57.864 56.100 -0.026 0.000 0.951 141 R CB -0.798 29.538 30.300 0.059 0.000 0.851 141 R HN 0.294 nan 8.270 nan 0.000 0.434 142 V N 1.021 120.946 119.914 0.018 0.000 2.255 142 V HA -0.283 3.834 4.120 -0.005 0.000 0.247 142 V C 2.466 178.691 176.094 0.218 0.000 1.051 142 V CA 2.087 64.460 62.300 0.122 0.000 1.018 142 V CB -0.781 31.078 31.823 0.060 0.000 0.641 142 V HN 0.443 nan 8.190 nan 0.000 0.445 143 A N -0.219 122.643 122.820 0.069 0.000 1.933 143 A HA -0.262 4.055 4.320 -0.005 0.000 0.218 143 A C 2.414 180.019 177.584 0.035 0.000 1.175 143 A CA 2.060 54.134 52.037 0.063 0.000 0.628 143 A CB -0.597 18.405 19.000 0.003 0.000 0.814 143 A HN 0.495 nan 8.150 nan 0.000 0.444 144 R N -1.252 119.177 120.500 -0.118 0.000 2.096 144 R HA -0.216 4.121 4.340 -0.005 0.000 0.235 144 R C 2.136 178.425 176.300 -0.018 0.000 1.127 144 R CA 1.918 57.929 56.100 -0.147 0.000 0.968 144 R CB -0.439 29.654 30.300 -0.345 0.000 0.861 144 R HN 0.791 nan 8.270 nan 0.000 0.440 145 H N -0.837 118.211 119.070 -0.037 0.000 2.357 145 H HA -0.147 4.406 4.556 -0.005 0.000 0.301 145 H C 1.372 176.645 175.328 -0.091 0.000 1.082 145 H CA 2.193 58.201 56.048 -0.068 0.000 1.342 145 H CB -0.279 29.424 29.762 -0.099 0.000 1.389 145 H HN 0.243 nan 8.280 nan 0.000 0.511 146 Y N -0.316 119.908 120.300 -0.126 0.000 2.242 146 Y HA -0.152 4.395 4.550 -0.005 0.000 0.291 146 Y C 3.217 179.035 175.900 -0.136 0.000 1.137 146 Y CA 1.433 59.441 58.100 -0.152 0.000 1.181 146 Y CB -0.591 37.868 38.460 -0.002 0.000 0.989 146 Y HN 0.295 nan 8.280 nan 0.000 0.527 147 S N 0.482 116.218 115.700 0.060 0.000 2.368 147 S HA -0.192 4.275 4.470 -0.005 0.000 0.225 147 S C 2.079 176.659 174.600 -0.034 0.000 1.030 147 S CA 1.497 59.707 58.200 0.018 0.000 0.999 147 S CB -0.217 62.993 63.200 0.015 0.000 0.844 147 S HN 0.598 nan 8.310 nan 0.000 0.459 148 R N 0.320 120.775 120.500 -0.076 0.000 2.299 148 R HA 0.333 4.670 4.340 -0.005 0.000 0.197 148 R C 1.550 177.779 176.300 -0.119 0.000 0.971 148 R CA 0.875 56.929 56.100 -0.078 0.000 1.030 148 R CB -0.257 30.005 30.300 -0.064 0.000 0.932 148 R HN 0.322 nan 8.270 nan 0.000 0.477 149 A N 1.378 124.082 122.820 -0.192 0.000 2.345 149 A HA 0.230 4.547 4.320 -0.005 0.000 0.225 149 A C 0.219 177.733 177.584 -0.117 0.000 1.243 149 A CA -0.372 51.536 52.037 -0.215 0.000 0.875 149 A CB 0.190 18.932 19.000 -0.431 0.000 0.929 149 A HN 0.212 nan 8.150 nan 0.000 0.502 150 K N -1.216 119.144 120.400 -0.067 0.000 3.407 150 K HA -0.189 4.128 4.320 -0.005 0.000 0.312 150 K C -0.043 176.562 176.600 0.008 0.000 1.302 150 K CA 1.457 57.731 56.287 -0.021 0.000 0.931 150 K CB -2.005 30.483 32.500 -0.020 0.000 1.257 150 K HN 0.800 nan 8.250 nan 0.000 0.454 151 Q N -0.227 119.587 119.800 0.024 0.000 2.427 151 Q HA 0.632 4.969 4.340 -0.005 0.000 0.232 151 Q C 0.166 176.274 176.000 0.180 0.000 1.018 151 Q CA -0.554 55.314 55.803 0.108 0.000 0.965 151 Q CB 1.437 30.259 28.738 0.139 0.000 1.232 151 Q HN 0.265 nan 8.270 nan 0.000 0.510 152 T N -1.828 112.854 114.554 0.214 0.000 2.933 152 T HA 0.551 4.898 4.350 -0.005 0.000 0.305 152 T C -0.401 174.288 174.700 -0.018 0.000 1.092 152 T CA -1.073 61.086 62.100 0.099 0.000 1.008 152 T CB 0.424 69.316 68.868 0.040 0.000 1.102 152 T HN 0.607 nan 8.240 nan 0.000 0.469 153 L N -0.244 120.724 121.223 -0.425 0.000 2.467 153 L HA 0.571 4.908 4.340 -0.005 0.000 0.270 153 L C -2.589 174.207 176.870 -0.123 0.000 1.205 153 L CA -1.834 52.623 54.840 -0.637 0.000 0.828 153 L CB -0.824 40.749 42.059 -0.809 0.000 1.101 153 L HN 0.296 nan 8.230 nan 0.000 0.479 154 P HA -0.020 nan 4.420 nan 0.000 0.264 154 P C 0.983 178.264 177.300 -0.033 0.000 1.183 154 P CA -0.202 62.920 63.100 0.036 0.000 0.763 154 P CB 0.854 32.585 31.700 0.053 0.000 0.807 155 V N 3.701 123.584 119.914 -0.051 0.000 2.568 155 V HA -0.236 3.881 4.120 -0.005 0.000 0.253 155 V C 2.050 178.062 176.094 -0.136 0.000 1.072 155 V CA 1.510 63.785 62.300 -0.041 0.000 1.084 155 V CB -0.997 30.825 31.823 -0.002 0.000 0.676 155 V HN 0.598 nan 8.190 nan 0.000 0.469 156 I N -0.483 119.942 120.570 -0.242 0.000 2.286 156 I HA -0.225 3.942 4.170 -0.005 0.000 0.248 156 I C 2.111 177.960 176.117 -0.447 0.000 1.115 156 I CA 1.797 62.878 61.300 -0.365 0.000 1.392 156 I CB -0.424 37.306 38.000 -0.450 0.000 1.065 156 I HN 0.328 nan 8.210 nan 0.000 0.418 157 Y N -0.442 119.667 120.300 -0.318 0.000 2.314 157 Y HA -0.065 4.482 4.550 -0.005 0.000 0.293 157 Y C 2.554 178.057 175.900 -0.661 0.000 1.129 157 Y CA 1.344 59.060 58.100 -0.640 0.000 1.201 157 Y CB -1.009 37.057 38.460 -0.656 0.000 0.999 157 Y HN -0.018 nan 8.280 nan 0.000 0.541 158 V N 0.224 120.058 119.914 -0.132 0.000 2.407 158 V HA -0.307 3.810 4.120 -0.005 0.000 0.248 158 V C 2.121 178.311 176.094 0.159 0.000 1.055 158 V CA 1.888 64.221 62.300 0.054 0.000 1.049 158 V CB -0.528 31.384 31.823 0.149 0.000 0.662 158 V HN 0.354 nan 8.190 nan 0.000 0.455 159 K N -0.152 120.251 120.400 0.006 0.000 2.001 159 K HA -0.097 4.220 4.320 -0.005 0.000 0.208 159 K C 2.158 178.878 176.600 0.201 0.000 1.048 159 K CA 1.374 57.681 56.287 0.033 0.000 0.932 159 K CB -0.359 31.947 32.500 -0.323 0.000 0.715 159 K HN 0.315 nan 8.250 nan 0.000 0.437 160 L N 0.077 121.279 121.223 -0.035 0.000 2.012 160 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 160 L C 2.492 179.474 176.870 0.186 0.000 1.073 160 L CA 1.288 56.125 54.840 -0.005 0.000 0.748 160 L CB -0.529 41.462 42.059 -0.112 0.000 0.891 160 L HN 0.187 nan 8.230 nan 0.000 0.431 161 Y N -1.296 119.080 120.300 0.126 0.000 2.163 161 Y HA -0.196 4.351 4.550 -0.005 0.000 0.288 161 Y C 2.605 178.531 175.900 0.044 0.000 1.136 161 Y CA 0.670 58.812 58.100 0.069 0.000 1.147 161 Y CB -0.738 37.751 38.460 0.049 0.000 0.987 161 Y HN 0.114 nan 8.280 nan 0.000 0.509 162 M N -1.442 118.339 119.600 0.302 0.000 2.175 162 M HA -0.221 4.256 4.480 -0.005 0.000 0.264 162 M C 2.172 178.537 176.300 0.108 0.000 1.063 162 M CA 1.295 56.711 55.300 0.193 0.000 1.119 162 M CB -1.612 31.294 32.600 0.509 0.000 1.377 162 M HN 0.380 nan 8.290 nan 0.000 0.415 163 Y N 1.432 121.697 120.300 -0.059 0.000 2.145 163 Y HA -0.252 4.295 4.550 -0.005 0.000 0.286 163 Y C 2.384 178.187 175.900 -0.160 0.000 1.145 163 Y CA 1.950 59.769 58.100 -0.468 0.000 1.148 163 Y CB -0.226 37.859 38.460 -0.625 0.000 0.981 163 Y HN 0.322 nan 8.280 nan 0.000 0.507 164 Q N -0.585 119.248 119.800 0.056 0.000 2.167 164 Q HA -0.153 4.184 4.340 -0.005 0.000 0.202 164 Q C 2.151 178.093 176.000 -0.096 0.000 0.970 164 Q CA 1.376 57.176 55.803 -0.006 0.000 0.855 164 Q CB -0.265 28.520 28.738 0.078 0.000 0.911 164 Q HN 0.510 nan 8.270 nan 0.000 0.438 165 L N -0.196 120.942 121.223 -0.141 0.000 2.017 165 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 165 L C 1.747 178.467 176.870 -0.250 0.000 1.073 165 L CA 1.766 56.461 54.840 -0.242 0.000 0.745 165 L CB -0.564 41.282 42.059 -0.355 0.000 0.894 165 L HN 0.055 nan 8.230 nan 0.000 0.432 166 F N 0.233 120.091 119.950 -0.153 0.000 2.216 166 F HA -0.112 4.412 4.527 -0.005 0.000 0.300 166 F C 2.658 178.328 175.800 -0.216 0.000 1.085 166 F CA 1.269 59.163 58.000 -0.176 0.000 1.326 166 F CB -0.696 38.199 39.000 -0.174 0.000 1.027 166 F HN 0.082 nan 8.300 nan 0.000 0.497 167 R N 0.031 120.460 120.500 -0.118 0.000 2.066 167 R HA -0.144 4.193 4.340 -0.005 0.000 0.232 167 R C 2.550 178.734 176.300 -0.193 0.000 1.131 167 R CA 1.701 57.740 56.100 -0.102 0.000 0.955 167 R CB -0.770 29.461 30.300 -0.116 0.000 0.851 167 R HN 0.387 nan 8.270 nan 0.000 0.432 168 S N 0.847 116.400 115.700 -0.246 0.000 2.383 168 S HA -0.132 4.335 4.470 -0.005 0.000 0.229 168 S C 1.968 176.486 174.600 -0.136 0.000 1.030 168 S CA 0.958 58.972 58.200 -0.310 0.000 1.002 168 S CB -0.267 62.846 63.200 -0.144 0.000 0.829 168 S HN 0.069 nan 8.310 nan 0.000 0.467 169 L N 2.142 123.276 121.223 -0.150 0.000 2.056 169 L HA 0.235 4.572 4.340 -0.005 0.000 0.207 169 L C 3.050 179.710 176.870 -0.350 0.000 1.078 169 L CA 1.385 56.042 54.840 -0.304 0.000 0.749 169 L CB -1.725 40.163 42.059 -0.285 0.000 0.901 169 L HN 0.462 nan 8.230 nan 0.000 0.433 170 A N -1.709 121.040 122.820 -0.119 0.000 1.933 170 A HA -0.294 4.023 4.320 -0.005 0.000 0.218 170 A C 2.321 179.931 177.584 0.043 0.000 1.175 170 A CA 1.745 53.775 52.037 -0.011 0.000 0.628 170 A CB -0.923 18.113 19.000 0.061 0.000 0.814 170 A HN 0.499 nan 8.150 nan 0.000 0.444 171 Y N 1.195 121.439 120.300 -0.094 0.000 2.133 171 Y HA -0.170 4.377 4.550 -0.005 0.000 0.287 171 Y C 2.173 178.138 175.900 0.108 0.000 1.134 171 Y CA 2.037 60.117 58.100 -0.033 0.000 1.133 171 Y CB -0.256 38.108 38.460 -0.158 0.000 0.987 171 Y HN 0.398 nan 8.280 nan 0.000 0.502 172 I N -2.181 118.516 120.570 0.212 0.000 2.315 172 I HA -0.271 3.896 4.170 -0.005 0.000 0.248 172 I C 1.955 178.252 176.117 0.299 0.000 1.117 172 I CA 1.936 63.409 61.300 0.287 0.000 1.404 172 I CB -1.031 37.199 38.000 0.383 0.000 1.071 172 I HN 0.269 nan 8.210 nan 0.000 0.419 173 H N 1.582 120.714 119.070 0.103 0.000 2.421 173 H HA -0.116 4.437 4.556 -0.005 0.000 0.298 173 H C 2.645 177.959 175.328 -0.023 0.000 1.087 173 H CA 1.243 57.331 56.048 0.067 0.000 1.330 173 H CB 0.063 29.868 29.762 0.072 0.000 1.388 173 H HN 0.581 nan 8.280 nan 0.000 0.526 174 S N 0.520 116.204 115.700 -0.027 0.000 2.469 174 S HA -0.147 4.320 4.470 -0.005 0.000 0.238 174 S C 1.381 175.754 174.600 -0.378 0.000 0.998 174 S CA 0.943 58.994 58.200 -0.248 0.000 0.957 174 S CB -0.523 62.426 63.200 -0.418 0.000 0.764 174 S HN 0.311 nan 8.310 nan 0.000 0.514 175 F N 1.438 121.342 119.950 -0.076 0.000 2.727 175 F HA 0.427 4.950 4.527 -0.005 0.000 0.302 175 F C 1.943 177.729 175.800 -0.024 0.000 1.097 175 F CA 0.075 58.030 58.000 -0.075 0.000 1.330 175 F CB 0.252 39.180 39.000 -0.120 0.000 1.084 175 F HN 0.385 nan 8.300 nan 0.000 0.578 176 G N 1.222 110.101 108.800 0.132 0.000 2.179 176 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.260 176 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.260 176 G C 0.251 175.213 174.900 0.104 0.000 0.977 176 G CA -0.188 44.962 45.100 0.083 0.000 0.641 176 G HN 0.297 nan 8.290 nan 0.000 0.533 177 I N 0.899 121.580 120.570 0.184 0.000 2.371 177 I HA 0.390 4.557 4.170 -0.005 0.000 0.290 177 I C 0.794 177.071 176.117 0.268 0.000 1.028 177 I CA -0.632 60.786 61.300 0.198 0.000 1.345 177 I CB 1.243 39.371 38.000 0.213 0.000 1.407 177 I HN 0.214 nan 8.210 nan 0.000 0.501 178 C N 6.868 126.289 119.300 0.201 0.000 2.329 178 C HA 0.273 4.730 4.460 -0.005 0.000 0.329 178 C C 1.744 176.885 174.990 0.252 0.000 1.275 178 C CA -0.434 58.720 59.018 0.228 0.000 1.726 178 C CB 0.458 28.281 27.740 0.138 0.000 2.291 178 C HN 0.871 nan 8.230 nan 0.000 0.514 179 H N 3.729 122.917 119.070 0.196 0.000 2.326 179 H HA 0.003 4.556 4.556 -0.005 0.000 0.301 179 H C 1.344 176.684 175.328 0.021 0.000 1.081 179 H CA 2.244 58.330 56.048 0.063 0.000 1.334 179 H CB 0.119 29.859 29.762 -0.036 0.000 1.385 179 H HN 0.888 nan 8.280 nan 0.000 0.504 180 R N -0.417 120.219 120.500 0.227 0.000 3.954 180 R HA -0.182 4.155 4.340 -0.005 0.000 0.422 180 R C -0.533 175.849 176.300 0.136 0.000 1.091 180 R CA 1.114 57.291 56.100 0.129 0.000 1.168 180 R CB -1.695 28.642 30.300 0.061 0.000 1.752 180 R HN 0.353 nan 8.270 nan 0.000 0.547 181 D N 0.176 120.770 120.400 0.325 0.000 3.007 181 D HA 0.176 4.813 4.640 -0.005 0.000 0.363 181 D C -0.468 175.880 176.300 0.080 0.000 1.474 181 D CA -0.301 53.816 54.000 0.195 0.000 0.767 181 D CB 0.351 41.216 40.800 0.109 0.000 1.227 181 D HN 0.037 nan 8.370 nan 0.000 0.471 182 I N 2.648 123.194 120.570 -0.040 0.000 2.505 182 I HA 0.175 4.342 4.170 -0.005 0.000 0.287 182 I C 0.617 176.556 176.117 -0.297 0.000 1.104 182 I CA 0.434 61.571 61.300 -0.272 0.000 1.387 182 I CB -0.179 37.710 38.000 -0.185 0.000 1.404 182 I HN 0.230 nan 8.210 nan 0.000 0.528 183 K N 6.331 126.466 120.400 -0.441 0.000 2.597 183 K HA 0.478 4.795 4.320 -0.005 0.000 0.282 183 K C -2.930 173.385 176.600 -0.474 0.000 0.975 183 K CA -1.346 54.481 56.287 -0.766 0.000 0.867 183 K CB 1.435 33.514 32.500 -0.701 0.000 1.465 183 K HN -0.107 nan 8.250 nan 0.000 0.417 184 P HA -0.204 nan 4.420 nan 0.000 0.216 184 P C 0.663 177.911 177.300 -0.087 0.000 1.150 184 P CA 1.473 64.495 63.100 -0.130 0.000 0.843 184 P CB 0.145 31.892 31.700 0.077 0.000 0.787 185 Q N -1.336 118.372 119.800 -0.153 0.000 2.364 185 Q HA -0.052 4.285 4.340 -0.005 0.000 0.207 185 Q C 1.069 176.974 176.000 -0.157 0.000 0.970 185 Q CA 0.911 56.605 55.803 -0.182 0.000 0.888 185 Q CB -0.640 27.905 28.738 -0.321 0.000 0.951 185 Q HN 0.275 nan 8.270 nan 0.000 0.469 186 N N -0.340 118.252 118.700 -0.180 0.000 2.235 186 N HA 0.136 4.873 4.740 -0.005 0.000 0.209 186 N C -0.834 174.564 175.510 -0.185 0.000 1.122 186 N CA 0.202 53.153 53.050 -0.166 0.000 0.845 186 N CB 0.653 39.039 38.487 -0.168 0.000 1.004 186 N HN 0.204 nan 8.380 nan 0.000 0.499 187 L N 1.583 122.698 121.223 -0.181 0.000 2.337 187 L HA 0.427 4.764 4.340 -0.005 0.000 0.269 187 L C -0.193 176.570 176.870 -0.179 0.000 1.018 187 L CA -0.462 54.265 54.840 -0.189 0.000 0.876 187 L CB 1.109 43.042 42.059 -0.210 0.000 1.236 187 L HN -0.202 nan 8.230 nan 0.000 0.436 188 L N 4.269 125.397 121.223 -0.158 0.000 2.397 188 L HA 0.450 4.787 4.340 -0.005 0.000 0.271 188 L C -0.262 176.488 176.870 -0.199 0.000 1.148 188 L CA -0.149 54.592 54.840 -0.166 0.000 0.825 188 L CB 0.850 42.823 42.059 -0.143 0.000 1.117 188 L HN 0.468 nan 8.230 nan 0.000 0.456 189 L N 2.417 123.512 121.223 -0.215 0.000 2.431 189 L HA 0.416 4.753 4.340 -0.005 0.000 0.266 189 L C -0.778 175.997 176.870 -0.158 0.000 0.978 189 L CA -0.571 54.131 54.840 -0.229 0.000 0.822 189 L CB 2.542 44.395 42.059 -0.344 0.000 1.310 189 L HN 0.551 nan 8.230 nan 0.000 0.409 190 D N 3.755 124.096 120.400 -0.100 0.000 2.427 190 D HA 0.262 4.899 4.640 -0.005 0.000 0.226 190 D C -2.005 174.285 176.300 -0.016 0.000 1.076 190 D CA -1.795 52.169 54.000 -0.060 0.000 0.849 190 D CB 2.447 43.226 40.800 -0.036 0.000 1.052 190 D HN 0.164 nan 8.370 nan 0.000 0.515 191 P HA -0.132 nan 4.420 nan 0.000 0.216 191 P C 0.653 177.973 177.300 0.035 0.000 1.153 191 P CA 1.069 64.164 63.100 -0.008 0.000 0.858 191 P CB 0.438 32.120 31.700 -0.030 0.000 0.789 192 D N -1.566 118.854 120.400 0.033 0.000 2.194 192 D HA -0.071 4.566 4.640 -0.005 0.000 0.204 192 D C 1.810 178.148 176.300 0.064 0.000 0.964 192 D CA 1.852 55.881 54.000 0.049 0.000 0.846 192 D CB -0.819 40.001 40.800 0.033 0.000 0.962 192 D HN 0.313 nan 8.370 nan 0.000 0.490 193 T N -2.643 111.944 114.554 0.056 0.000 3.044 193 T HA 0.460 4.807 4.350 -0.005 0.000 0.250 193 T C 1.344 176.097 174.700 0.088 0.000 1.081 193 T CA 0.638 62.770 62.100 0.054 0.000 1.040 193 T CB 0.463 69.347 68.868 0.026 0.000 0.962 193 T HN 0.159 nan 8.240 nan 0.000 0.506 194 A N 0.148 123.051 122.820 0.139 0.000 2.887 194 A HA -0.098 4.219 4.320 -0.005 0.000 0.257 194 A C 0.404 178.114 177.584 0.209 0.000 1.372 194 A CA 0.611 52.802 52.037 0.256 0.000 0.879 194 A CB -2.633 16.528 19.000 0.268 0.000 1.082 194 A HN 0.598 nan 8.150 nan 0.000 0.703 195 V N 0.336 120.306 119.914 0.093 0.000 2.530 195 V HA 0.510 4.627 4.120 -0.005 0.000 0.282 195 V C 0.559 176.657 176.094 0.006 0.000 1.048 195 V CA 0.612 62.937 62.300 0.042 0.000 0.997 195 V CB 1.516 33.337 31.823 -0.004 0.000 0.987 195 V HN 0.661 nan 8.190 nan 0.000 0.477 196 L N 5.912 127.138 121.223 0.005 0.000 2.334 196 L HA 0.645 4.982 4.340 -0.005 0.000 0.276 196 L C -0.454 176.386 176.870 -0.052 0.000 1.014 196 L CA -0.473 54.327 54.840 -0.066 0.000 0.815 196 L CB 1.441 43.465 42.059 -0.059 0.000 1.268 196 L HN 0.566 nan 8.230 nan 0.000 0.428 197 K N 5.182 125.537 120.400 -0.075 0.000 2.507 197 K HA 0.354 4.671 4.320 -0.005 0.000 0.252 197 K C -1.302 175.272 176.600 -0.043 0.000 0.943 197 K CA -0.833 55.433 56.287 -0.036 0.000 0.808 197 K CB 2.266 34.747 32.500 -0.031 0.000 1.142 197 K HN 0.415 nan 8.250 nan 0.000 0.426 198 L N 4.168 125.384 121.223 -0.011 0.000 2.453 198 L HA 0.208 4.545 4.340 -0.005 0.000 0.272 198 L C -0.211 176.702 176.870 0.072 0.000 1.182 198 L CA 0.302 55.121 54.840 -0.036 0.000 0.858 198 L CB 0.158 42.214 42.059 -0.006 0.000 1.120 198 L HN 0.918 nan 8.230 nan 0.000 0.474 199 C N 2.084 121.377 119.300 -0.012 0.000 3.307 199 C HA 0.730 5.187 4.460 -0.005 0.000 0.350 199 C C -0.233 174.723 174.990 -0.055 0.000 1.549 199 C CA -0.528 58.536 59.018 0.076 0.000 1.396 199 C CB 1.236 28.996 27.740 0.034 0.000 1.970 199 C HN 0.984 nan 8.230 nan 0.000 0.441 200 D N -0.378 120.028 120.400 0.010 0.000 3.515 200 D HA -0.158 4.479 4.640 -0.005 0.000 0.247 200 D C -0.645 175.437 176.300 -0.363 0.000 1.084 200 D CA 0.418 54.374 54.000 -0.074 0.000 1.030 200 D CB -1.244 39.520 40.800 -0.059 0.000 0.946 200 D HN 0.598 nan 8.370 nan 0.000 0.420 201 F N 0.222 120.107 119.950 -0.107 0.000 2.713 201 F HA 0.379 4.903 4.527 -0.005 0.000 0.294 201 F C 2.247 177.946 175.800 -0.168 0.000 1.152 201 F CA 0.195 58.064 58.000 -0.219 0.000 1.385 201 F CB 0.630 39.560 39.000 -0.117 0.000 0.981 201 F HN 0.352 nan 8.300 nan 0.000 0.514 202 G N -0.917 107.846 108.800 -0.062 0.000 2.679 202 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.212 202 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.212 202 G C 1.395 176.266 174.900 -0.049 0.000 1.137 202 G CA 0.657 45.744 45.100 -0.023 0.000 0.787 202 G HN 0.339 nan 8.290 nan 0.000 0.534 203 S N -0.490 115.138 115.700 -0.120 0.000 2.578 203 S HA 0.525 4.992 4.470 -0.005 0.000 0.228 203 S C 1.178 175.729 174.600 -0.082 0.000 1.022 203 S CA 0.008 58.156 58.200 -0.087 0.000 0.967 203 S CB 0.738 63.887 63.200 -0.086 0.000 0.914 203 S HN 0.560 nan 8.310 nan 0.000 0.515 204 A N 2.302 125.053 122.820 -0.115 0.000 2.425 204 A HA 0.563 4.880 4.320 -0.005 0.000 0.242 204 A C 0.230 177.838 177.584 0.040 0.000 1.077 204 A CA 0.260 52.284 52.037 -0.022 0.000 0.781 204 A CB 0.281 19.342 19.000 0.101 0.000 1.020 204 A HN 0.310 nan 8.150 nan 0.000 0.494 205 K N 0.807 121.248 120.400 0.069 0.000 2.578 205 K HA 0.261 4.578 4.320 -0.005 0.000 0.269 205 K C -1.060 175.576 176.600 0.060 0.000 0.941 205 K CA -0.491 55.828 56.287 0.053 0.000 0.847 205 K CB 1.344 33.864 32.500 0.034 0.000 1.397 205 K HN 0.850 nan 8.250 nan 0.000 0.422 206 Q N 4.821 124.646 119.800 0.042 0.000 2.296 206 Q HA 0.210 4.547 4.340 -0.005 0.000 0.263 206 Q C -1.017 174.990 176.000 0.012 0.000 1.026 206 Q CA -0.284 55.542 55.803 0.039 0.000 0.912 206 Q CB 0.528 29.285 28.738 0.031 0.000 1.198 206 Q HN 0.469 nan 8.270 nan 0.000 0.407 207 L N 4.955 126.180 121.223 0.003 0.000 2.315 207 L HA 0.323 4.660 4.340 -0.005 0.000 0.283 207 L C -0.601 176.245 176.870 -0.040 0.000 1.089 207 L CA -0.758 54.058 54.840 -0.041 0.000 0.833 207 L CB 1.021 43.045 42.059 -0.057 0.000 1.170 207 L HN 0.488 nan 8.230 nan 0.000 0.442 208 V N 4.758 124.641 119.914 -0.051 0.000 2.398 208 V HA 0.302 4.419 4.120 -0.005 0.000 0.286 208 V C 0.591 176.651 176.094 -0.055 0.000 1.026 208 V CA -0.694 61.583 62.300 -0.040 0.000 0.868 208 V CB 1.653 33.457 31.823 -0.030 0.000 0.982 208 V HN 0.717 nan 8.190 nan 0.000 0.443 209 R N 2.833 123.306 120.500 -0.045 0.000 2.640 209 R HA 0.294 4.631 4.340 -0.005 0.000 0.270 209 R C 1.360 177.633 176.300 -0.045 0.000 1.024 209 R CA 1.360 57.431 56.100 -0.047 0.000 1.085 209 R CB 0.184 30.465 30.300 -0.032 0.000 0.963 209 R HN 1.126 nan 8.270 nan 0.000 0.426 210 G N 2.527 111.296 108.800 -0.052 0.000 2.253 210 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.251 210 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.251 210 G C -0.069 174.800 174.900 -0.053 0.000 0.998 210 G CA 0.284 45.357 45.100 -0.045 0.000 0.621 210 G HN 0.624 nan 8.290 nan 0.000 0.524 211 E N 2.002 122.162 120.200 -0.067 0.000 2.266 211 E HA 0.470 4.817 4.350 -0.005 0.000 0.277 211 E C -2.179 174.355 176.600 -0.110 0.000 1.018 211 E CA -1.630 54.727 56.400 -0.073 0.000 0.840 211 E CB 1.783 31.443 29.700 -0.066 0.000 1.082 211 E HN 0.265 nan 8.360 nan 0.000 0.395 212 P HA 0.243 nan 4.420 nan 0.000 0.284 212 P C -1.108 176.103 177.300 -0.149 0.000 1.258 212 P CA -0.603 62.425 63.100 -0.119 0.000 0.824 212 P CB 1.175 32.838 31.700 -0.062 0.000 1.038 213 N N 0.141 118.710 118.700 -0.218 0.000 2.229 213 N HA 0.263 5.000 4.740 -0.005 0.000 0.298 213 N C -0.472 175.008 175.510 -0.051 0.000 1.114 213 N CA -0.605 52.331 53.050 -0.190 0.000 0.776 213 N CB 2.469 40.713 38.487 -0.404 0.000 1.501 213 N HN 0.236 nan 8.380 nan 0.000 0.474 214 V N -0.194 119.668 119.914 -0.085 0.000 2.763 214 V HA 0.131 4.248 4.120 -0.005 0.000 0.306 214 V C 1.298 177.316 176.094 -0.126 0.000 1.059 214 V CA 0.038 62.190 62.300 -0.247 0.000 1.138 214 V CB 0.752 32.094 31.823 -0.800 0.000 0.940 214 V HN 0.847 nan 8.190 nan 0.000 0.489 215 S N 2.222 117.862 115.700 -0.099 0.000 2.556 215 S HA 0.092 4.559 4.470 -0.005 0.000 0.216 215 S C 0.921 175.493 174.600 -0.047 0.000 0.970 215 S CA 0.335 58.527 58.200 -0.014 0.000 0.912 215 S CB -0.618 62.630 63.200 0.081 0.000 0.790 215 S HN 1.146 nan 8.310 nan 0.000 0.504 216 Y N 1.283 121.598 120.300 0.025 0.000 2.493 216 Y HA 0.586 5.133 4.550 -0.006 0.000 0.275 216 Y C 0.165 176.061 175.900 -0.007 0.000 1.183 216 Y CA -2.153 55.948 58.100 0.001 0.000 1.258 216 Y CB -1.183 37.279 38.460 0.003 0.000 1.108 216 Y HN 0.248 nan 8.280 nan 0.000 0.521 217 I N -1.694 118.825 120.570 -0.085 0.000 3.110 217 I HA 0.513 4.680 4.170 -0.005 0.000 0.314 217 I C 0.523 176.634 176.117 -0.010 0.000 1.020 217 I CA -1.786 59.496 61.300 -0.030 0.000 1.169 217 I CB 0.366 38.321 38.000 -0.076 0.000 1.437 217 I HN 0.191 nan 8.210 nan 0.000 0.595 218 C N 1.887 121.200 119.300 0.021 0.000 0.177 218 C HA -0.101 4.356 4.460 -0.005 0.000 0.020 218 C C 0.504 175.544 174.990 0.084 0.000 0.172 218 C CA 0.011 59.062 59.018 0.054 0.000 0.519 218 C CB -2.117 25.646 27.740 0.039 0.000 3.210 218 C HN 1.093 nan 8.230 nan 0.000 1.117 219 S N 6.010 121.781 115.700 0.120 0.000 2.560 219 S HA 0.300 4.767 4.470 -0.005 0.000 0.284 219 S C 1.237 175.936 174.600 0.165 0.000 1.327 219 S CA 0.139 58.418 58.200 0.131 0.000 1.055 219 S CB 1.226 64.520 63.200 0.156 0.000 0.868 219 S HN 1.034 nan 8.310 nan 0.000 0.506 220 R N 3.406 123.936 120.500 0.050 0.000 2.335 220 R HA -0.301 4.036 4.340 -0.005 0.000 0.219 220 R C 1.462 177.853 176.300 0.152 0.000 1.088 220 R CA 2.540 58.668 56.100 0.047 0.000 0.828 220 R CB -1.807 28.440 30.300 -0.088 0.000 0.902 220 R HN 0.838 nan 8.270 nan 0.000 0.409 221 Y N -0.908 119.323 120.300 -0.115 0.000 2.384 221 Y HA -0.179 4.367 4.550 -0.006 0.000 0.289 221 Y C 1.413 177.042 175.900 -0.452 0.000 1.152 221 Y CA 0.559 58.446 58.100 -0.356 0.000 1.258 221 Y CB -0.222 37.840 38.460 -0.664 0.000 0.979 221 Y HN 0.176 nan 8.280 nan 0.000 0.549 222 Y N -0.485 120.021 120.300 0.342 0.000 2.458 222 Y HA 0.179 4.727 4.550 -0.005 0.000 0.256 222 Y C 0.550 176.672 175.900 0.370 0.000 1.159 222 Y CA -0.791 57.511 58.100 0.336 0.000 1.261 222 Y CB 0.025 38.607 38.460 0.204 0.000 1.119 222 Y HN -0.164 nan 8.280 nan 0.000 0.524 223 R N 1.483 122.171 120.500 0.313 0.000 2.442 223 R HA 0.456 4.793 4.340 -0.005 0.000 0.291 223 R C 0.349 176.577 176.300 -0.121 0.000 1.069 223 R CA -0.094 56.074 56.100 0.113 0.000 1.022 223 R CB 0.627 30.931 30.300 0.007 0.000 0.976 223 R HN 0.150 nan 8.270 nan 0.000 0.443 224 A N 5.159 127.778 122.820 -0.335 0.000 2.425 224 A HA 0.193 4.510 4.320 -0.005 0.000 0.242 224 A C -1.369 175.743 177.584 -0.787 0.000 1.077 224 A CA -1.268 50.183 52.037 -0.977 0.000 0.781 224 A CB 0.069 18.803 19.000 -0.443 0.000 1.020 224 A HN 0.477 nan 8.150 nan 0.000 0.494 225 P HA -0.226 nan 4.420 nan 0.000 0.216 225 P C 1.249 178.383 177.300 -0.278 0.000 1.150 225 P CA 1.717 64.461 63.100 -0.593 0.000 0.843 225 P CB 0.024 31.476 31.700 -0.412 0.000 0.787 226 E N -0.443 119.674 120.200 -0.137 0.000 2.204 226 E HA -0.155 4.192 4.350 -0.005 0.000 0.195 226 E C 1.755 178.350 176.600 -0.009 0.000 0.990 226 E CA 1.071 57.502 56.400 0.051 0.000 0.821 226 E CB -1.169 28.556 29.700 0.041 0.000 0.750 226 E HN 0.187 nan 8.360 nan 0.000 0.477 227 L N 1.155 122.280 121.223 -0.163 0.000 2.072 227 L HA 0.017 4.354 4.340 -0.005 0.000 0.205 227 L C 2.538 179.335 176.870 -0.122 0.000 1.079 227 L CA 1.126 55.861 54.840 -0.175 0.000 0.752 227 L CB -0.496 41.407 42.059 -0.261 0.000 0.906 227 L HN 0.101 nan 8.230 nan 0.000 0.436 228 I N -1.733 118.707 120.570 -0.217 0.000 2.286 228 I HA -0.301 3.866 4.170 -0.005 0.000 0.248 228 I C 1.674 177.673 176.117 -0.197 0.000 1.115 228 I CA 1.087 62.236 61.300 -0.251 0.000 1.392 228 I CB -0.321 37.425 38.000 -0.424 0.000 1.065 228 I HN 0.100 nan 8.210 nan 0.000 0.418 229 F N 1.180 121.098 119.950 -0.052 0.000 2.802 229 F HA 0.163 4.686 4.527 -0.007 0.000 0.300 229 F C 1.848 177.651 175.800 0.004 0.000 1.168 229 F CA 0.577 58.565 58.000 -0.019 0.000 1.433 229 F CB -0.838 38.130 39.000 -0.053 0.000 1.115 229 F HN 0.207 nan 8.300 nan 0.000 0.582 230 G N 0.226 109.114 108.800 0.145 0.000 2.147 230 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.244 230 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.244 230 G C 0.500 175.479 174.900 0.131 0.000 1.005 230 G CA -0.098 45.076 45.100 0.124 0.000 0.713 230 G HN 0.672 nan 8.290 nan 0.000 0.515 231 A N -0.948 121.959 122.820 0.146 0.000 2.466 231 A HA 0.654 4.971 4.320 -0.005 0.000 0.238 231 A C 1.311 179.029 177.584 0.222 0.000 1.074 231 A CA 1.599 53.732 52.037 0.159 0.000 0.774 231 A CB 0.539 19.642 19.000 0.171 0.000 1.015 231 A HN 0.798 nan 8.150 nan 0.000 0.498 232 T N -0.492 114.140 114.554 0.130 0.000 3.004 232 T HA 0.095 4.442 4.350 -0.005 0.000 0.266 232 T C 0.130 174.747 174.700 -0.139 0.000 0.986 232 T CA 0.588 62.715 62.100 0.045 0.000 0.902 232 T CB -0.104 68.776 68.868 0.020 0.000 1.118 232 T HN 0.849 nan 8.240 nan 0.000 0.522 233 D N 1.048 121.397 120.400 -0.085 0.000 2.772 233 D HA 0.106 4.743 4.640 -0.005 0.000 0.272 233 D C 0.169 176.401 176.300 -0.114 0.000 1.314 233 D CA -0.679 53.233 54.000 -0.148 0.000 0.835 233 D CB -0.999 39.762 40.800 -0.064 0.000 1.080 233 D HN 0.476 nan 8.370 nan 0.000 0.482 234 Y N 0.020 120.310 120.300 -0.016 0.000 2.299 234 Y HA 0.532 5.078 4.550 -0.006 0.000 0.335 234 Y C 0.952 176.843 175.900 -0.016 0.000 1.287 234 Y CA -0.973 57.120 58.100 -0.012 0.000 1.424 234 Y CB 0.193 38.646 38.460 -0.011 0.000 1.326 234 Y HN -0.034 nan 8.280 nan 0.000 0.567 235 T N -2.483 112.190 114.554 0.199 0.000 2.876 235 T HA 0.300 4.647 4.350 -0.005 0.000 0.277 235 T C 0.795 175.570 174.700 0.126 0.000 0.997 235 T CA -0.421 61.735 62.100 0.092 0.000 0.966 235 T CB 0.861 69.753 68.868 0.040 0.000 1.312 235 T HN 0.627 nan 8.240 nan 0.000 0.598 236 S N 0.773 116.452 115.700 -0.035 0.000 2.507 236 S HA -0.054 4.413 4.470 -0.005 0.000 0.235 236 S C 2.129 176.704 174.600 -0.042 0.000 0.988 236 S CA 0.955 59.029 58.200 -0.210 0.000 0.944 236 S CB -0.741 61.999 63.200 -0.767 0.000 0.762 236 S HN 0.874 nan 8.310 nan 0.000 0.526 237 S N 2.154 117.895 115.700 0.067 0.000 2.547 237 S HA -0.055 4.412 4.470 -0.005 0.000 0.235 237 S C 1.706 176.437 174.600 0.219 0.000 0.980 237 S CA 0.668 58.968 58.200 0.167 0.000 0.941 237 S CB -0.986 62.304 63.200 0.151 0.000 0.763 237 S HN 0.779 nan 8.310 nan 0.000 0.532 238 I N -0.925 119.751 120.570 0.177 0.000 2.546 238 I HA -0.026 4.141 4.170 -0.005 0.000 0.255 238 I C 1.416 177.682 176.117 0.248 0.000 1.163 238 I CA 1.287 62.685 61.300 0.163 0.000 1.457 238 I CB -0.452 37.542 38.000 -0.009 0.000 1.092 238 I HN -0.029 nan 8.210 nan 0.000 0.434 239 D N 1.539 122.098 120.400 0.265 0.000 2.178 239 D HA -0.077 4.560 4.640 -0.005 0.000 0.202 239 D C 2.493 178.971 176.300 0.296 0.000 0.974 239 D CA 1.096 55.268 54.000 0.287 0.000 0.841 239 D CB -0.023 41.016 40.800 0.399 0.000 0.953 239 D HN 0.319 nan 8.370 nan 0.000 0.478 240 V N 0.736 120.860 119.914 0.350 0.000 2.379 240 V HA -0.161 3.956 4.120 -0.005 0.000 0.245 240 V C 2.170 178.459 176.094 0.326 0.000 1.044 240 V CA 1.047 63.559 62.300 0.354 0.000 1.036 240 V CB -0.409 31.605 31.823 0.319 0.000 0.664 240 V HN 0.391 nan 8.190 nan 0.000 0.453 241 W N 1.157 122.566 121.300 0.182 0.000 2.335 241 W HA -0.227 4.431 4.660 -0.004 0.000 0.311 241 W C 2.463 179.103 176.519 0.201 0.000 1.213 241 W CA 2.168 59.619 57.345 0.176 0.000 1.274 241 W CB -0.509 29.035 29.460 0.140 0.000 1.148 241 W HN 0.321 nan 8.180 nan 0.000 0.498 242 S N 1.033 116.982 115.700 0.414 0.000 2.370 242 S HA -0.182 4.285 4.470 -0.005 0.000 0.226 242 S C 2.146 176.834 174.600 0.147 0.000 1.033 242 S CA 1.915 60.311 58.200 0.326 0.000 1.011 242 S CB -0.899 62.459 63.200 0.263 0.000 0.852 242 S HN 0.375 nan 8.310 nan 0.000 0.457 243 A N 1.402 124.273 122.820 0.086 0.000 1.933 243 A HA 0.041 4.358 4.320 -0.005 0.000 0.218 243 A C 2.322 179.903 177.584 -0.005 0.000 1.175 243 A CA 1.753 53.763 52.037 -0.046 0.000 0.628 243 A CB -1.358 17.574 19.000 -0.113 0.000 0.814 243 A HN 0.530 nan 8.150 nan 0.000 0.444 244 G N -1.089 107.727 108.800 0.026 0.000 2.422 244 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.218 244 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.218 244 G C 1.517 176.350 174.900 -0.111 0.000 1.146 244 G CA 1.277 46.336 45.100 -0.068 0.000 0.769 244 G HN 0.529 nan 8.290 nan 0.000 0.547 245 C N -0.103 119.148 119.300 -0.082 0.000 2.435 245 C HA 0.064 4.521 4.460 -0.005 0.000 0.279 245 C C 3.020 178.086 174.990 0.128 0.000 1.321 245 C CA 0.448 59.468 59.018 0.003 0.000 1.752 245 C CB -0.754 27.096 27.740 0.184 0.000 1.959 245 C HN 0.287 nan 8.230 nan 0.000 0.500 246 V N 0.893 120.890 119.914 0.137 0.000 2.307 246 V HA -0.173 3.944 4.120 -0.005 0.000 0.245 246 V C 2.380 178.500 176.094 0.042 0.000 1.045 246 V CA 1.864 64.223 62.300 0.099 0.000 1.024 246 V CB -0.783 31.028 31.823 -0.020 0.000 0.651 246 V HN 0.490 nan 8.190 nan 0.000 0.449 247 L N 1.335 122.555 121.223 -0.006 0.000 1.970 247 L HA -0.152 4.185 4.340 -0.005 0.000 0.212 247 L C 2.500 179.331 176.870 -0.065 0.000 1.071 247 L CA 2.645 57.461 54.840 -0.040 0.000 0.751 247 L CB -1.248 40.764 42.059 -0.078 0.000 0.889 247 L HN 0.224 nan 8.230 nan 0.000 0.432 248 A N -0.862 121.935 122.820 -0.037 0.000 1.917 248 A HA -0.332 3.985 4.320 -0.005 0.000 0.219 248 A C 2.355 180.005 177.584 0.111 0.000 1.182 248 A CA 2.148 54.242 52.037 0.096 0.000 0.633 248 A CB -0.906 18.149 19.000 0.093 0.000 0.819 248 A HN 0.699 nan 8.150 nan 0.000 0.448 249 E N -1.004 119.231 120.200 0.058 0.000 2.106 249 E HA -0.155 4.192 4.350 -0.005 0.000 0.192 249 E C 1.708 178.347 176.600 0.066 0.000 0.984 249 E CA 0.874 57.317 56.400 0.072 0.000 0.806 249 E CB -0.104 29.675 29.700 0.132 0.000 0.750 249 E HN 0.387 nan 8.360 nan 0.000 0.458 250 L N 0.620 121.871 121.223 0.047 0.000 2.141 250 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 250 L C 2.089 178.958 176.870 -0.003 0.000 1.094 250 L CA 1.277 56.135 54.840 0.030 0.000 0.763 250 L CB -0.457 41.627 42.059 0.043 0.000 0.908 250 L HN 0.265 nan 8.230 nan 0.000 0.437 251 L N -2.042 119.160 121.223 -0.036 0.000 2.162 251 L HA -0.122 4.215 4.340 -0.005 0.000 0.205 251 L C 2.235 179.137 176.870 0.053 0.000 1.086 251 L CA 0.706 55.492 54.840 -0.091 0.000 0.778 251 L CB -0.289 41.531 42.059 -0.397 0.000 0.928 251 L HN 0.183 nan 8.230 nan 0.000 0.446 252 L N -0.777 120.534 121.223 0.147 0.000 2.209 252 L HA 0.091 4.428 4.340 -0.005 0.000 0.207 252 L C 1.636 178.555 176.870 0.081 0.000 1.094 252 L CA 0.959 55.895 54.840 0.159 0.000 0.790 252 L CB -0.378 41.766 42.059 0.142 0.000 0.932 252 L HN 0.481 nan 8.230 nan 0.000 0.447 253 G N -0.243 108.594 108.800 0.062 0.000 2.176 253 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.232 253 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.232 253 G C 0.090 175.014 174.900 0.041 0.000 0.986 253 G CA 0.262 45.392 45.100 0.050 0.000 0.643 253 G HN 0.479 nan 8.290 nan 0.000 0.522 254 Q N -1.396 118.425 119.800 0.036 0.000 2.575 254 Q HA 0.624 4.961 4.340 -0.005 0.000 0.290 254 Q C -3.425 172.571 176.000 -0.006 0.000 0.963 254 Q CA -2.186 53.630 55.803 0.021 0.000 0.783 254 Q CB 1.380 30.115 28.738 -0.005 0.000 1.467 254 Q HN 0.089 nan 8.270 nan 0.000 0.402 255 P HA 0.072 nan 4.420 nan 0.000 0.266 255 P C -0.099 177.058 177.300 -0.238 0.000 1.195 255 P CA 0.093 63.117 63.100 -0.127 0.000 0.768 255 P CB 0.593 32.132 31.700 -0.268 0.000 0.838 256 I N 1.822 122.191 120.570 -0.335 0.000 2.584 256 I HA -0.003 4.164 4.170 -0.005 0.000 0.255 256 I C 0.015 175.779 176.117 -0.587 0.000 1.145 256 I CA 0.899 61.876 61.300 -0.538 0.000 1.462 256 I CB 0.243 37.772 38.000 -0.785 0.000 1.102 256 I HN 0.129 nan 8.210 nan 0.000 0.433 257 F N 3.034 122.894 119.950 -0.151 0.000 2.530 257 F HA 0.451 4.976 4.527 -0.004 0.000 0.318 257 F C -2.193 173.445 175.800 -0.270 0.000 1.356 257 F CA -3.369 54.553 58.000 -0.130 0.000 1.135 257 F CB -0.571 38.441 39.000 0.020 0.000 1.315 257 F HN -0.057 nan 8.300 nan 0.000 0.549 258 P HA 0.551 nan 4.420 nan 0.000 0.274 258 P C 0.017 177.212 177.300 -0.175 0.000 1.256 258 P CA -0.076 62.646 63.100 -0.630 0.000 0.795 258 P CB 1.958 33.312 31.700 -0.578 0.000 1.038 259 G N 0.135 108.917 108.800 -0.030 0.000 2.282 259 G HA2 0.041 3.998 3.960 -0.005 0.000 0.274 259 G HA3 0.041 3.998 3.960 -0.005 0.000 0.274 259 G C -0.357 174.641 174.900 0.163 0.000 1.718 259 G CA -0.472 44.674 45.100 0.076 0.000 0.927 259 G HN 0.316 nan 8.290 nan 0.000 0.733 260 D N -0.230 120.237 120.400 0.112 0.000 2.289 260 D HA 0.136 4.773 4.640 -0.005 0.000 0.207 260 D C 1.779 178.123 176.300 0.072 0.000 0.966 260 D CA 1.581 55.641 54.000 0.100 0.000 0.868 260 D CB 0.551 41.393 40.800 0.070 0.000 0.943 260 D HN 0.705 nan 8.370 nan 0.000 0.514 261 S N -1.902 113.835 115.700 0.062 0.000 2.638 261 S HA 0.582 5.050 4.470 -0.005 0.000 0.302 261 S C 1.349 175.977 174.600 0.047 0.000 1.096 261 S CA -0.345 57.883 58.200 0.047 0.000 0.953 261 S CB 1.866 65.086 63.200 0.034 0.000 1.107 261 S HN -0.015 nan 8.310 nan 0.000 0.503 262 G N 0.582 109.401 108.800 0.032 0.000 2.442 262 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.219 262 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.219 262 G C 1.147 176.063 174.900 0.027 0.000 1.141 262 G CA 1.021 46.123 45.100 0.005 0.000 0.763 262 G HN 0.669 nan 8.290 nan 0.000 0.554 263 V N 1.497 121.459 119.914 0.080 0.000 2.332 263 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 263 V C 2.556 178.743 176.094 0.154 0.000 1.055 263 V CA 2.181 64.584 62.300 0.172 0.000 1.038 263 V CB -0.399 31.475 31.823 0.085 0.000 0.651 263 V HN 0.323 nan 8.190 nan 0.000 0.450 264 D N -0.412 120.037 120.400 0.082 0.000 2.117 264 D HA -0.190 4.447 4.640 -0.005 0.000 0.197 264 D C 2.311 178.649 176.300 0.063 0.000 0.987 264 D CA 1.292 55.332 54.000 0.067 0.000 0.829 264 D CB -0.169 40.659 40.800 0.047 0.000 0.961 264 D HN 0.542 nan 8.370 nan 0.000 0.460 265 Q N -0.138 119.690 119.800 0.047 0.000 2.084 265 Q HA -0.113 4.224 4.340 -0.005 0.000 0.202 265 Q C 2.142 178.116 176.000 -0.043 0.000 0.978 265 Q CA 0.604 56.422 55.803 0.024 0.000 0.844 265 Q CB -0.008 28.743 28.738 0.021 0.000 0.898 265 Q HN 0.131 nan 8.270 nan 0.000 0.426 266 L N -0.117 121.069 121.223 -0.061 0.000 2.046 266 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 266 L C 2.183 179.043 176.870 -0.017 0.000 1.077 266 L CA 1.381 56.136 54.840 -0.140 0.000 0.747 266 L CB -0.869 41.038 42.059 -0.255 0.000 0.896 266 L HN 0.102 nan 8.230 nan 0.000 0.432 267 V N -0.569 119.423 119.914 0.130 0.000 2.295 267 V HA -0.230 3.887 4.120 -0.005 0.000 0.246 267 V C 2.528 178.664 176.094 0.071 0.000 1.049 267 V CA 1.414 63.807 62.300 0.156 0.000 1.024 267 V CB -0.449 31.464 31.823 0.150 0.000 0.648 267 V HN 0.418 nan 8.190 nan 0.000 0.447 268 E N -0.066 120.168 120.200 0.057 0.000 2.110 268 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 268 E C 2.164 178.819 176.600 0.092 0.000 0.988 268 E CA 1.280 57.738 56.400 0.097 0.000 0.804 268 E CB -0.275 29.524 29.700 0.166 0.000 0.745 268 E HN 0.576 nan 8.360 nan 0.000 0.458 269 I N 0.830 121.305 120.570 -0.159 0.000 2.179 269 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 269 I C 2.462 178.506 176.117 -0.121 0.000 1.088 269 I CA 0.957 61.960 61.300 -0.496 0.000 1.357 269 I CB -0.238 37.420 38.000 -0.569 0.000 1.051 269 I HN 0.026 nan 8.210 nan 0.000 0.409 270 I N 0.614 121.189 120.570 0.008 0.000 2.286 270 I HA -0.279 3.888 4.170 -0.005 0.000 0.248 270 I C 2.309 178.458 176.117 0.054 0.000 1.115 270 I CA 1.369 62.734 61.300 0.108 0.000 1.392 270 I CB -0.332 37.757 38.000 0.147 0.000 1.065 270 I HN 0.160 nan 8.210 nan 0.000 0.418 271 K N 0.026 120.439 120.400 0.021 0.000 2.360 271 K HA -0.093 4.224 4.320 -0.005 0.000 0.201 271 K C 1.803 178.354 176.600 -0.083 0.000 1.046 271 K CA 0.898 57.164 56.287 -0.035 0.000 0.945 271 K CB 0.159 32.624 32.500 -0.059 0.000 0.750 271 K HN 0.243 nan 8.250 nan 0.000 0.464 272 V N 0.431 120.302 119.914 -0.071 0.000 2.627 272 V HA -0.045 4.072 4.120 -0.005 0.000 0.239 272 V C 1.800 177.714 176.094 -0.300 0.000 1.077 272 V CA 0.711 62.884 62.300 -0.211 0.000 1.103 272 V CB 0.004 31.699 31.823 -0.214 0.000 0.802 272 V HN 0.184 nan 8.190 nan 0.000 0.482 273 L N 0.270 121.388 121.223 -0.175 0.000 2.418 273 L HA 0.410 4.747 4.340 -0.005 0.000 0.218 273 L C 1.136 178.043 176.870 0.061 0.000 1.125 273 L CA 0.942 55.711 54.840 -0.118 0.000 0.835 273 L CB -0.627 41.289 42.059 -0.239 0.000 0.953 273 L HN 0.569 nan 8.230 nan 0.000 0.454 274 G N 0.083 108.938 108.800 0.091 0.000 2.699 274 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.686 274 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.686 274 G C -0.244 174.786 174.900 0.217 0.000 1.301 274 G CA -0.706 44.471 45.100 0.129 0.000 0.816 274 G HN -0.032 nan 8.290 nan 0.000 0.595 275 T N 3.289 117.930 114.554 0.145 0.000 2.928 275 T HA 0.441 4.788 4.350 -0.005 0.000 0.305 275 T C -1.794 172.878 174.700 -0.047 0.000 1.035 275 T CA 0.289 62.452 62.100 0.105 0.000 1.145 275 T CB 0.810 69.756 68.868 0.129 0.000 0.963 275 T HN 0.557 nan 8.240 nan 0.000 0.545 276 P HA 0.160 nan 4.420 nan 0.000 0.268 276 P C 0.440 177.518 177.300 -0.369 0.000 1.205 276 P CA -0.423 62.248 63.100 -0.714 0.000 0.771 276 P CB 0.221 31.221 31.700 -1.167 0.000 0.858 277 T N -0.225 114.182 114.554 -0.246 0.000 2.766 277 T HA 0.140 4.487 4.350 -0.005 0.000 0.295 277 T C 1.368 175.946 174.700 -0.202 0.000 1.024 277 T CA -0.478 61.533 62.100 -0.149 0.000 1.018 277 T CB 0.681 69.504 68.868 -0.075 0.000 1.002 277 T HN 0.359 nan 8.240 nan 0.000 0.532 278 R N 0.277 120.694 120.500 -0.139 0.000 2.094 278 R HA -0.179 4.158 4.340 -0.005 0.000 0.239 278 R C 2.333 178.538 176.300 -0.158 0.000 1.137 278 R CA 2.115 58.130 56.100 -0.143 0.000 0.943 278 R CB -0.483 29.767 30.300 -0.084 0.000 0.850 278 R HN 0.925 nan 8.270 nan 0.000 0.433 279 E N 0.181 120.312 120.200 -0.115 0.000 2.077 279 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 279 E C 2.074 178.600 176.600 -0.122 0.000 0.989 279 E CA 1.445 57.787 56.400 -0.097 0.000 0.800 279 E CB 0.044 29.710 29.700 -0.056 0.000 0.746 279 E HN 0.513 nan 8.360 nan 0.000 0.452 280 Q N 0.069 119.782 119.800 -0.146 0.000 2.124 280 Q HA -0.146 4.191 4.340 -0.005 0.000 0.202 280 Q C 2.305 178.145 176.000 -0.267 0.000 0.977 280 Q CA 1.184 56.889 55.803 -0.163 0.000 0.850 280 Q CB -0.047 28.578 28.738 -0.187 0.000 0.901 280 Q HN 0.405 nan 8.270 nan 0.000 0.429 281 I N 0.266 120.607 120.570 -0.381 0.000 2.361 281 I HA -0.266 3.901 4.170 -0.005 0.000 0.251 281 I C 2.561 178.458 176.117 -0.368 0.000 1.133 281 I CA 0.967 61.959 61.300 -0.514 0.000 1.413 281 I CB -0.283 37.349 38.000 -0.614 0.000 1.073 281 I HN 0.185 nan 8.210 nan 0.000 0.424 282 R N 0.961 121.316 120.500 -0.242 0.000 2.115 282 R HA -0.137 4.200 4.340 -0.005 0.000 0.230 282 R C 2.025 178.252 176.300 -0.123 0.000 1.111 282 R CA 1.058 57.059 56.100 -0.166 0.000 0.976 282 R CB 0.097 30.327 30.300 -0.117 0.000 0.870 282 R HN 0.355 nan 8.270 nan 0.000 0.445 283 E N 0.299 120.435 120.200 -0.107 0.000 2.107 283 E HA -0.175 4.172 4.350 -0.005 0.000 0.191 283 E C 2.021 178.597 176.600 -0.039 0.000 0.982 283 E CA 1.189 57.559 56.400 -0.051 0.000 0.809 283 E CB -0.094 29.594 29.700 -0.020 0.000 0.756 283 E HN 0.471 nan 8.360 nan 0.000 0.459 284 M N -0.105 119.450 119.600 -0.074 0.000 2.200 284 M HA -0.078 4.399 4.480 -0.005 0.000 0.265 284 M C 1.132 177.405 176.300 -0.046 0.000 1.066 284 M CA 0.902 56.185 55.300 -0.028 0.000 1.127 284 M CB -0.270 32.324 32.600 -0.009 0.000 1.379 284 M HN 0.063 nan 8.290 nan 0.000 0.420 285 N N -1.659 116.958 118.700 -0.138 0.000 2.282 285 N HA -0.132 4.605 4.740 -0.005 0.000 0.230 285 N C -2.226 173.197 175.510 -0.145 0.000 0.715 285 N CA 1.124 54.103 53.050 -0.118 0.000 1.578 285 N CB -1.919 36.544 38.487 -0.040 0.000 1.763 285 N HN 0.061 nan 8.380 nan 0.000 0.348 292 K N 6.690 126.975 120.400 -0.193 0.000 2.901 292 K HA 0.302 4.619 4.320 -0.005 0.000 0.199 292 K C -1.354 174.993 176.600 -0.422 0.000 1.140 292 K CA -0.190 55.959 56.287 -0.230 0.000 1.030 292 K CB 0.668 33.057 32.500 -0.185 0.000 1.437 292 K HN 0.266 nan 8.250 nan 0.000 0.552 293 F N 1.232 120.761 119.950 -0.701 0.000 2.469 293 F HA 0.370 4.895 4.527 -0.003 0.000 0.332 293 F C -1.693 174.009 175.800 -0.163 0.000 1.103 293 F CA -2.686 55.042 58.000 -0.453 0.000 0.979 293 F CB 0.636 39.294 39.000 -0.570 0.000 1.137 293 F HN 0.087 nan 8.300 nan 0.000 0.463 294 P HA -0.028 nan 4.420 nan 0.000 0.265 294 P C -0.771 176.593 177.300 0.107 0.000 1.187 294 P CA -0.129 63.001 63.100 0.050 0.000 0.766 294 P CB 0.448 32.159 31.700 0.018 0.000 0.820 295 Q N 2.498 122.349 119.800 0.084 0.000 2.344 295 Q HA 0.256 4.593 4.340 -0.005 0.000 0.253 295 Q C -0.487 175.556 176.000 0.071 0.000 1.050 295 Q CA 0.056 55.914 55.803 0.092 0.000 0.912 295 Q CB 0.131 28.912 28.738 0.072 0.000 1.258 295 Q HN 0.448 nan 8.270 nan 0.000 0.443 296 I N 3.267 123.886 120.570 0.083 0.000 2.474 296 I HA 0.326 4.493 4.170 -0.005 0.000 0.294 296 I C -0.047 176.107 176.117 0.061 0.000 1.005 296 I CA -0.777 60.559 61.300 0.061 0.000 1.113 296 I CB 1.846 39.881 38.000 0.058 0.000 1.289 296 I HN 0.276 nan 8.210 nan 0.000 0.436 297 K N 3.498 123.927 120.400 0.047 0.000 2.154 297 K HA 0.566 4.883 4.320 -0.005 0.000 0.264 297 K C -0.039 176.588 176.600 0.046 0.000 1.008 297 K CA -0.567 55.749 56.287 0.049 0.000 0.937 297 K CB 1.216 33.742 32.500 0.043 0.000 1.002 297 K HN 0.708 nan 8.250 nan 0.000 0.469 298 A N 1.988 124.834 122.820 0.043 0.000 2.540 298 A HA -0.048 4.269 4.320 -0.005 0.000 0.239 298 A C -0.475 177.122 177.584 0.021 0.000 1.061 298 A CA 0.172 52.216 52.037 0.012 0.000 0.758 298 A CB -0.155 18.849 19.000 0.007 0.000 0.991 298 A HN 0.721 nan 8.150 nan 0.000 0.502 299 H N 2.705 121.675 119.070 -0.167 0.000 2.620 299 H HA 0.442 4.995 4.556 -0.005 0.000 0.313 299 H C -2.431 172.778 175.328 -0.198 0.000 1.075 299 H CA -1.932 54.014 56.048 -0.169 0.000 1.397 299 H CB 0.562 30.198 29.762 -0.210 0.000 1.446 299 H HN 0.337 nan 8.280 nan 0.000 0.493 300 P HA -0.108 nan 4.420 nan 0.000 0.257 300 P C 0.272 177.460 177.300 -0.187 0.000 1.189 300 P CA 0.386 63.365 63.100 -0.202 0.000 0.780 300 P CB 0.027 31.620 31.700 -0.178 0.000 0.772 301 W N 2.371 123.609 121.300 -0.104 0.000 2.274 301 W HA -0.275 4.382 4.660 -0.004 0.000 0.314 301 W C 2.266 178.746 176.519 -0.064 0.000 1.254 301 W CA 1.796 59.094 57.345 -0.077 0.000 1.265 301 W CB -1.248 28.219 29.460 0.011 0.000 1.141 301 W HN 0.282 nan 8.180 nan 0.000 0.505 302 T N -0.417 114.264 114.554 0.211 0.000 2.803 302 T HA -0.247 4.100 4.350 -0.005 0.000 0.269 302 T C 1.559 176.294 174.700 0.058 0.000 1.052 302 T CA 1.697 63.885 62.100 0.145 0.000 1.136 302 T CB -0.283 68.633 68.868 0.081 0.000 0.864 302 T HN -0.095 nan 8.240 nan 0.000 0.467 303 K N 0.878 121.227 120.400 -0.086 0.000 2.432 303 K HA 0.125 4.442 4.320 -0.005 0.000 0.196 303 K C 1.754 178.282 176.600 -0.120 0.000 1.038 303 K CA 0.316 56.510 56.287 -0.154 0.000 0.986 303 K CB -0.361 31.914 32.500 -0.375 0.000 0.782 303 K HN 0.158 nan 8.250 nan 0.000 0.485 304 V N 0.484 120.304 119.914 -0.158 0.000 2.591 304 V HA 0.011 4.128 4.120 -0.005 0.000 0.249 304 V C 0.551 176.436 176.094 -0.349 0.000 1.053 304 V CA 0.957 63.104 62.300 -0.255 0.000 1.068 304 V CB -0.340 31.211 31.823 -0.454 0.000 0.689 304 V HN 0.024 nan 8.190 nan 0.000 0.462 305 F N -0.019 119.973 119.950 0.070 0.000 2.457 305 F HA 0.537 5.061 4.527 -0.005 0.000 0.330 305 F C 0.917 176.729 175.800 0.020 0.000 1.069 305 F CA -1.553 56.468 58.000 0.036 0.000 1.009 305 F CB 0.414 39.426 39.000 0.020 0.000 1.276 305 F HN 0.002 nan 8.300 nan 0.000 0.492 306 R N 0.977 121.620 120.500 0.238 0.000 2.827 306 R HA 0.309 4.646 4.340 -0.005 0.000 0.269 306 R C -2.785 173.577 176.300 0.103 0.000 1.048 306 R CA -1.237 54.938 56.100 0.125 0.000 1.173 306 R CB -0.664 29.692 30.300 0.093 0.000 1.070 306 R HN 0.233 nan 8.270 nan 0.000 0.498 307 P HA 0.083 nan 4.420 nan 0.000 0.268 307 P C -0.668 176.656 177.300 0.040 0.000 1.204 307 P CA 0.023 63.153 63.100 0.050 0.000 0.768 307 P CB 0.663 32.386 31.700 0.037 0.000 0.842 308 R N -0.071 120.448 120.500 0.032 0.000 3.908 308 R HA -0.118 4.219 4.340 -0.005 0.000 0.381 308 R C -0.490 175.814 176.300 0.007 0.000 1.135 308 R CA 0.993 57.104 56.100 0.019 0.000 0.990 308 R CB -3.000 27.310 30.300 0.016 0.000 1.557 308 R HN 0.473 nan 8.270 nan 0.000 0.535 309 T N 2.189 116.747 114.554 0.008 0.000 2.916 309 T HA 0.313 4.660 4.350 -0.005 0.000 0.303 309 T C -2.309 172.356 174.700 -0.059 0.000 1.025 309 T CA -0.572 61.501 62.100 -0.046 0.000 1.142 309 T CB 0.926 69.751 68.868 -0.071 0.000 0.947 309 T HN 0.008 nan 8.240 nan 0.000 0.544 310 P HA 0.114 nan 4.420 nan 0.000 0.264 310 P C -1.914 175.337 177.300 -0.082 0.000 1.193 310 P CA -1.163 61.916 63.100 -0.035 0.000 0.763 310 P CB 0.284 32.011 31.700 0.046 0.000 0.810 311 P HA -0.213 nan 4.420 nan 0.000 0.216 311 P C 1.067 178.327 177.300 -0.066 0.000 1.153 311 P CA 1.553 64.630 63.100 -0.039 0.000 0.858 311 P CB 0.060 31.755 31.700 -0.008 0.000 0.789 312 E N -0.443 119.746 120.200 -0.017 0.000 2.110 312 E HA -0.140 4.207 4.350 -0.005 0.000 0.193 312 E C 2.097 178.576 176.600 -0.202 0.000 0.988 312 E CA 1.468 57.894 56.400 0.044 0.000 0.804 312 E CB -1.161 28.652 29.700 0.187 0.000 0.745 312 E HN 0.169 nan 8.360 nan 0.000 0.458 313 A N 0.779 123.319 122.820 -0.466 0.000 1.877 313 A HA -0.169 4.148 4.320 -0.005 0.000 0.216 313 A C 2.269 179.385 177.584 -0.778 0.000 1.186 313 A CA 1.330 52.701 52.037 -1.109 0.000 0.620 313 A CB -0.695 17.701 19.000 -1.007 0.000 0.822 313 A HN 0.203 nan 8.150 nan 0.000 0.443 314 I N -0.227 120.033 120.570 -0.517 0.000 2.226 314 I HA -0.291 3.876 4.170 -0.005 0.000 0.245 314 I C 2.966 178.826 176.117 -0.429 0.000 1.100 314 I CA 1.059 62.130 61.300 -0.382 0.000 1.374 314 I CB -0.351 37.595 38.000 -0.090 0.000 1.057 314 I HN 0.369 nan 8.210 nan 0.000 0.413 315 A N 0.739 123.380 122.820 -0.298 0.000 1.902 315 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 315 A C 2.392 179.772 177.584 -0.340 0.000 1.181 315 A CA 1.322 53.228 52.037 -0.218 0.000 0.623 315 A CB -0.827 18.169 19.000 -0.008 0.000 0.818 315 A HN 0.418 nan 8.150 nan 0.000 0.443 316 L N -0.614 120.274 121.223 -0.557 0.000 1.989 316 L HA -0.268 4.069 4.340 -0.005 0.000 0.211 316 L C 2.711 179.259 176.870 -0.537 0.000 1.071 316 L CA 1.981 56.343 54.840 -0.797 0.000 0.749 316 L CB -0.510 40.987 42.059 -0.937 0.000 0.890 316 L HN 0.540 nan 8.230 nan 0.000 0.431 317 C N -0.302 118.643 119.300 -0.591 0.000 2.398 317 C HA -0.223 4.234 4.460 -0.005 0.000 0.276 317 C C 3.303 177.887 174.990 -0.677 0.000 1.222 317 C CA 1.481 60.142 59.018 -0.595 0.000 1.746 317 C CB -0.972 26.340 27.740 -0.713 0.000 2.039 317 C HN 0.797 nan 8.230 nan 0.000 0.470 318 S N 0.493 115.650 115.700 -0.906 0.000 2.419 318 S HA -0.144 4.323 4.470 -0.005 0.000 0.235 318 S C 1.691 176.168 174.600 -0.205 0.000 1.019 318 S CA 1.173 58.967 58.200 -0.677 0.000 0.982 318 S CB -0.388 62.421 63.200 -0.651 0.000 0.789 318 S HN 0.592 nan 8.310 nan 0.000 0.490 319 R N -0.135 120.243 120.500 -0.204 0.000 2.300 319 R HA 0.359 4.696 4.340 -0.005 0.000 0.199 319 R C 1.181 177.454 176.300 -0.044 0.000 0.920 319 R CA 0.077 56.131 56.100 -0.076 0.000 1.046 319 R CB -0.606 29.656 30.300 -0.064 0.000 0.984 319 R HN 0.382 nan 8.270 nan 0.000 0.493 320 L N -0.117 121.051 121.223 -0.091 0.000 2.262 320 L HA 0.184 4.521 4.340 -0.005 0.000 0.197 320 L C 1.105 177.976 176.870 0.002 0.000 1.073 320 L CA 1.085 55.911 54.840 -0.024 0.000 0.800 320 L CB -0.469 41.562 42.059 -0.046 0.000 0.987 320 L HN -0.027 nan 8.230 nan 0.000 0.470 321 L N 1.515 122.671 121.223 -0.113 0.000 2.423 321 L HA 0.158 4.495 4.340 -0.005 0.000 0.249 321 L C -0.130 176.843 176.870 0.171 0.000 1.276 321 L CA -0.045 54.660 54.840 -0.225 0.000 1.199 321 L CB -0.453 41.448 42.059 -0.263 0.000 1.407 321 L HN 0.157 nan 8.230 nan 0.000 0.410 322 E N 0.089 120.485 120.200 0.327 0.000 2.195 322 E HA 0.149 4.496 4.350 -0.005 0.000 0.271 322 E C 0.097 176.908 176.600 0.351 0.000 0.923 322 E CA -0.611 55.959 56.400 0.283 0.000 0.790 322 E CB 1.863 31.693 29.700 0.217 0.000 1.155 322 E HN 0.260 nan 8.360 nan 0.000 0.402 323 Y N 1.240 121.700 120.300 0.267 0.000 2.097 323 Y HA -0.152 4.395 4.550 -0.004 0.000 0.282 323 Y C 1.392 177.336 175.900 0.075 0.000 1.152 323 Y CA 0.929 59.102 58.100 0.121 0.000 1.136 323 Y CB 0.206 38.697 38.460 0.050 0.000 0.975 323 Y HN 0.268 nan 8.280 nan 0.000 0.498 324 T N 2.954 117.663 114.554 0.259 0.000 2.751 324 T HA 0.013 4.360 4.350 -0.005 0.000 0.290 324 T C -1.806 172.982 174.700 0.147 0.000 0.919 324 T CA -1.022 61.168 62.100 0.151 0.000 1.136 324 T CB 0.869 69.806 68.868 0.115 0.000 0.875 324 T HN 0.091 nan 8.240 nan 0.000 0.532 325 P HA -0.171 nan 4.420 nan 0.000 0.216 325 P C 1.888 179.257 177.300 0.115 0.000 1.154 325 P CA 1.239 64.414 63.100 0.126 0.000 0.865 325 P CB -0.112 31.646 31.700 0.098 0.000 0.789 326 T N -3.683 110.923 114.554 0.087 0.000 3.035 326 T HA 0.070 4.417 4.350 -0.005 0.000 0.268 326 T C 1.746 176.492 174.700 0.077 0.000 1.109 326 T CA 0.922 63.065 62.100 0.072 0.000 1.119 326 T CB -0.877 68.021 68.868 0.050 0.000 0.900 326 T HN 0.015 nan 8.240 nan 0.000 0.503 327 A N 1.236 124.111 122.820 0.093 0.000 2.123 327 A HA 0.269 4.586 4.320 -0.005 0.000 0.214 327 A C 1.403 179.045 177.584 0.096 0.000 1.152 327 A CA -0.310 51.781 52.037 0.091 0.000 0.728 327 A CB -0.290 18.772 19.000 0.103 0.000 0.814 327 A HN 0.505 nan 8.150 nan 0.000 0.464 328 R N -0.209 120.362 120.500 0.119 0.000 2.694 328 R HA 0.401 4.738 4.340 -0.005 0.000 0.268 328 R C -0.410 175.938 176.300 0.081 0.000 1.061 328 R CA -0.384 55.787 56.100 0.118 0.000 1.133 328 R CB 0.358 30.762 30.300 0.174 0.000 1.020 328 R HN 0.326 nan 8.270 nan 0.000 0.475 329 L N 1.322 122.573 121.223 0.046 0.000 2.482 329 L HA 0.058 4.395 4.340 -0.005 0.000 0.273 329 L C 1.090 177.976 176.870 0.026 0.000 1.228 329 L CA 0.033 54.880 54.840 0.011 0.000 0.827 329 L CB 0.212 42.238 42.059 -0.055 0.000 1.099 329 L HN 0.759 nan 8.230 nan 0.000 0.494 330 T N -1.859 112.705 114.554 0.017 0.000 2.874 330 T HA 0.253 4.600 4.350 -0.005 0.000 0.281 330 T C -1.800 172.894 174.700 -0.011 0.000 0.994 330 T CA -1.734 60.398 62.100 0.053 0.000 1.015 330 T CB 1.268 70.166 68.868 0.050 0.000 1.028 330 T HN 0.407 nan 8.240 nan 0.000 0.523 331 P HA -0.056 nan 4.420 nan 0.000 0.217 331 P C 1.693 178.936 177.300 -0.095 0.000 1.150 331 P CA 0.396 63.486 63.100 -0.017 0.000 0.832 331 P CB -0.017 31.746 31.700 0.105 0.000 0.787 332 L N 0.497 121.700 121.223 -0.033 0.000 2.083 332 L HA -0.120 4.217 4.340 -0.005 0.000 0.209 332 L C 2.298 179.128 176.870 -0.066 0.000 1.083 332 L CA 1.882 56.694 54.840 -0.047 0.000 0.752 332 L CB -1.204 40.832 42.059 -0.038 0.000 0.899 332 L HN -0.102 nan 8.230 nan 0.000 0.433 333 E N -0.863 119.303 120.200 -0.057 0.000 2.150 333 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 333 E C 2.178 178.758 176.600 -0.032 0.000 0.985 333 E CA 0.950 57.330 56.400 -0.032 0.000 0.814 333 E CB -0.242 29.448 29.700 -0.017 0.000 0.752 333 E HN 0.628 nan 8.360 nan 0.000 0.466 334 A N 0.747 123.455 122.820 -0.187 0.000 1.877 334 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 334 A C 2.384 179.980 177.584 0.020 0.000 1.186 334 A CA 1.124 52.970 52.037 -0.318 0.000 0.620 334 A CB -0.874 17.329 19.000 -1.328 0.000 0.822 334 A HN 0.374 nan 8.150 nan 0.000 0.443 335 C N -0.892 118.358 119.300 -0.084 0.000 2.411 335 C HA 0.024 4.481 4.460 -0.005 0.000 0.279 335 C C 3.020 178.198 174.990 0.314 0.000 1.288 335 C CA 0.905 59.921 59.018 -0.004 0.000 1.764 335 C CB -1.325 26.334 27.740 -0.134 0.000 1.974 335 C HN 0.674 nan 8.230 nan 0.000 0.498 336 A N -1.538 121.414 122.820 0.220 0.000 2.251 336 A HA 0.047 4.364 4.320 -0.005 0.000 0.209 336 A C 0.933 178.666 177.584 0.248 0.000 1.187 336 A CA 0.117 52.279 52.037 0.208 0.000 0.823 336 A CB -0.711 18.335 19.000 0.076 0.000 0.846 336 A HN 0.775 nan 8.150 nan 0.000 0.486 337 H N 0.999 120.217 119.070 0.245 0.000 2.929 337 H HA 0.032 4.585 4.556 -0.005 0.000 0.358 337 H C 1.663 177.092 175.328 0.167 0.000 1.111 337 H CA 1.009 57.159 56.048 0.169 0.000 1.409 337 H CB 1.012 30.854 29.762 0.132 0.000 1.373 337 H HN 0.383 nan 8.280 nan 0.000 0.610 338 S N 4.021 119.561 115.700 -0.266 0.000 2.442 338 S HA -0.200 4.267 4.470 -0.005 0.000 0.236 338 S C 2.017 176.681 174.600 0.107 0.000 1.007 338 S CA 0.845 59.006 58.200 -0.066 0.000 0.965 338 S CB -0.507 62.591 63.200 -0.171 0.000 0.773 338 S HN 0.640 nan 8.310 nan 0.000 0.504 339 F N 2.207 122.222 119.950 0.109 0.000 2.250 339 F HA 0.054 4.578 4.527 -0.005 0.000 0.301 339 F C 1.014 176.657 175.800 -0.261 0.000 1.077 339 F CA 0.489 58.388 58.000 -0.167 0.000 1.348 339 F CB -0.514 38.224 39.000 -0.436 0.000 1.040 339 F HN 0.209 nan 8.300 nan 0.000 0.509 340 F N -0.046 119.933 119.950 0.048 0.000 2.727 340 F HA 0.117 4.641 4.527 -0.005 0.000 0.302 340 F C 1.804 177.564 175.800 -0.068 0.000 1.097 340 F CA -0.247 57.698 58.000 -0.092 0.000 1.330 340 F CB -0.836 38.254 39.000 0.151 0.000 1.084 340 F HN -0.143 nan 8.300 nan 0.000 0.578 341 D N 0.856 121.308 120.400 0.087 0.000 2.133 341 D HA -0.265 4.372 4.640 -0.005 0.000 0.195 341 D C 2.150 178.458 176.300 0.013 0.000 0.997 341 D CA 1.462 55.494 54.000 0.054 0.000 0.840 341 D CB -0.286 40.524 40.800 0.017 0.000 0.947 341 D HN 0.432 nan 8.370 nan 0.000 0.452 342 E N 0.275 120.446 120.200 -0.048 0.000 2.209 342 E HA -0.164 4.183 4.350 -0.005 0.000 0.196 342 E C 2.011 178.580 176.600 -0.052 0.000 0.993 342 E CA 0.528 56.887 56.400 -0.069 0.000 0.819 342 E CB -0.091 29.534 29.700 -0.126 0.000 0.745 342 E HN 0.300 nan 8.360 nan 0.000 0.477 343 L N -0.190 121.005 121.223 -0.046 0.000 2.376 343 L HA -0.022 4.315 4.340 -0.005 0.000 0.219 343 L C 2.395 179.342 176.870 0.129 0.000 1.133 343 L CA 0.596 55.403 54.840 -0.056 0.000 0.816 343 L CB -0.169 41.746 42.059 -0.240 0.000 0.933 343 L HN 0.042 nan 8.230 nan 0.000 0.449 344 R N -0.537 120.048 120.500 0.141 0.000 2.297 344 R HA 0.014 4.351 4.340 -0.005 0.000 0.197 344 R C 0.467 176.855 176.300 0.146 0.000 0.943 344 R CA -0.140 56.068 56.100 0.181 0.000 1.038 344 R CB 0.048 30.403 30.300 0.091 0.000 0.957 344 R HN 0.200 nan 8.270 nan 0.000 0.484 345 D N 1.216 121.651 120.400 0.060 0.000 2.425 345 D HA -0.001 4.636 4.640 -0.005 0.000 0.247 345 D C -1.675 174.550 176.300 -0.125 0.000 1.147 345 D CA -1.758 52.228 54.000 -0.023 0.000 0.879 345 D CB 1.588 42.361 40.800 -0.046 0.000 1.179 345 D HN -0.092 nan 8.370 nan 0.000 0.456 346 P HA -0.100 nan 4.420 nan 0.000 0.218 346 P C 0.455 177.550 177.300 -0.342 0.000 1.148 346 P CA 0.985 63.670 63.100 -0.692 0.000 0.822 346 P CB 0.269 31.644 31.700 -0.542 0.000 0.784 347 N N -0.994 117.591 118.700 -0.191 0.000 2.268 347 N HA 0.041 4.778 4.740 -0.005 0.000 0.204 347 N C 0.106 175.561 175.510 -0.091 0.000 1.124 347 N CA -0.086 52.891 53.050 -0.122 0.000 0.838 347 N CB 0.197 38.628 38.487 -0.093 0.000 0.994 347 N HN 0.054 nan 8.380 nan 0.000 0.489 348 V N 1.758 121.620 119.914 -0.087 0.000 2.673 348 V HA 0.008 4.125 4.120 -0.005 0.000 0.303 348 V C -0.079 175.975 176.094 -0.067 0.000 1.046 348 V CA 0.503 62.759 62.300 -0.073 0.000 1.126 348 V CB 0.394 32.181 31.823 -0.060 0.000 0.934 348 V HN 0.058 nan 8.190 nan 0.000 0.487 349 K N 5.369 125.722 120.400 -0.078 0.000 2.480 349 K HA 0.527 4.844 4.320 -0.005 0.000 0.258 349 K C -0.942 175.602 176.600 -0.093 0.000 0.990 349 K CA -0.771 55.475 56.287 -0.068 0.000 0.857 349 K CB 2.131 34.600 32.500 -0.052 0.000 1.384 349 K HN 0.578 nan 8.250 nan 0.000 0.446 350 L N 2.129 123.309 121.223 -0.072 0.000 2.452 350 L HA 0.122 4.459 4.340 -0.005 0.000 0.267 350 L C -1.294 175.533 176.870 -0.072 0.000 1.188 350 L CA -1.530 53.257 54.840 -0.088 0.000 0.821 350 L CB 0.229 42.284 42.059 -0.007 0.000 1.102 350 L HN 0.329 nan 8.230 nan 0.000 0.470 351 P HA -0.172 nan 4.420 nan 0.000 0.216 351 P C 0.752 178.062 177.300 0.016 0.000 1.153 351 P CA 1.259 64.337 63.100 -0.036 0.000 0.858 351 P CB -0.062 31.636 31.700 -0.004 0.000 0.789 352 N N -0.977 117.755 118.700 0.053 0.000 2.666 352 N HA -0.019 4.718 4.740 -0.005 0.000 0.194 352 N C 1.228 176.752 175.510 0.024 0.000 1.220 352 N CA 1.308 54.387 53.050 0.049 0.000 0.928 352 N CB -1.273 37.255 38.487 0.067 0.000 0.997 352 N HN 0.249 nan 8.380 nan 0.000 0.447 353 G N -0.863 107.941 108.800 0.007 0.000 2.253 353 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.251 353 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.251 353 G C 0.291 175.189 174.900 -0.003 0.000 0.998 353 G CA 0.181 45.280 45.100 -0.002 0.000 0.621 353 G HN 0.517 nan 8.290 nan 0.000 0.524 354 R N 0.903 121.406 120.500 0.005 0.000 2.726 354 R HA 0.370 4.707 4.340 -0.005 0.000 0.272 354 R C -0.148 176.149 176.300 -0.006 0.000 1.097 354 R CA -0.280 55.823 56.100 0.004 0.000 1.198 354 R CB 0.267 30.576 30.300 0.015 0.000 1.114 354 R HN 0.243 nan 8.270 nan 0.000 0.550 355 D N 0.945 121.342 120.400 -0.004 0.000 2.357 355 D HA 0.032 4.669 4.640 -0.005 0.000 0.242 355 D C 0.226 176.517 176.300 -0.015 0.000 1.153 355 D CA 0.248 54.244 54.000 -0.008 0.000 0.918 355 D CB 0.960 41.761 40.800 0.002 0.000 1.181 355 D HN 0.474 nan 8.370 nan 0.000 0.435 356 T N -1.186 113.351 114.554 -0.027 0.000 2.828 356 T HA 0.408 4.755 4.350 -0.005 0.000 0.290 356 T C -2.225 172.442 174.700 -0.055 0.000 1.019 356 T CA -1.321 60.749 62.100 -0.050 0.000 1.031 356 T CB 0.611 69.427 68.868 -0.087 0.000 1.001 356 T HN 0.062 nan 8.240 nan 0.000 0.531 357 P HA 0.375 nan 4.420 nan 0.000 0.275 357 P C -0.581 176.637 177.300 -0.138 0.000 1.270 357 P CA -0.582 62.474 63.100 -0.073 0.000 0.791 357 P CB -0.061 31.608 31.700 -0.051 0.000 1.089 358 A N 0.713 123.446 122.820 -0.144 0.000 2.520 358 A HA 0.198 4.515 4.320 -0.005 0.000 0.245 358 A C 0.638 178.019 177.584 -0.337 0.000 1.072 358 A CA 0.348 52.262 52.037 -0.204 0.000 0.761 358 A CB -0.880 18.018 19.000 -0.169 0.000 1.004 358 A HN 0.581 nan 8.150 nan 0.000 0.499 359 L N 0.882 121.740 121.223 -0.609 0.000 3.128 359 L HA 0.227 4.564 4.340 -0.005 0.000 0.277 359 L C 0.199 176.528 176.870 -0.901 0.000 1.171 359 L CA 0.385 54.725 54.840 -0.833 0.000 1.008 359 L CB 0.270 41.518 42.059 -1.352 0.000 1.442 359 L HN 0.817 nan 8.230 nan 0.000 0.584 360 F N -0.580 119.307 119.950 -0.105 0.000 2.729 360 F HA 0.182 4.706 4.527 -0.005 0.000 0.315 360 F C 0.996 176.755 175.800 -0.069 0.000 1.102 360 F CA -0.740 57.244 58.000 -0.026 0.000 1.204 360 F CB 0.077 39.121 39.000 0.073 0.000 1.052 360 F HN 0.069 nan 8.300 nan 0.000 0.551 361 N N 1.319 119.944 118.700 -0.125 0.000 3.111 361 N HA -0.025 4.712 4.740 -0.005 0.000 0.302 361 N C -0.647 174.801 175.510 -0.104 0.000 1.317 361 N CA -0.145 52.863 53.050 -0.069 0.000 1.151 361 N CB -1.158 37.263 38.487 -0.111 0.000 1.456 361 N HN 0.100 nan 8.380 nan 0.000 0.547 362 F N 0.930 120.925 119.950 0.076 0.000 2.538 362 F HA 0.084 4.608 4.527 -0.005 0.000 0.371 362 F C 1.819 177.660 175.800 0.069 0.000 1.087 362 F CA -0.240 57.809 58.000 0.081 0.000 1.250 362 F CB 0.529 39.589 39.000 0.099 0.000 1.110 362 F HN 0.110 nan 8.300 nan 0.000 0.570 363 T N -1.160 113.552 114.554 0.263 0.000 2.862 363 T HA 0.184 4.531 4.350 -0.005 0.000 0.276 363 T C 1.130 175.936 174.700 0.176 0.000 0.974 363 T CA -0.656 61.557 62.100 0.189 0.000 0.966 363 T CB 1.263 70.241 68.868 0.185 0.000 1.072 363 T HN 0.550 nan 8.240 nan 0.000 0.538 364 T N 0.256 114.881 114.554 0.118 0.000 2.821 364 T HA -0.104 4.243 4.350 -0.005 0.000 0.267 364 T C 1.987 176.718 174.700 0.052 0.000 1.046 364 T CA 1.499 63.643 62.100 0.074 0.000 1.139 364 T CB -0.381 68.519 68.868 0.052 0.000 0.871 364 T HN 0.693 nan 8.240 nan 0.000 0.454 365 Q N 1.542 121.379 119.800 0.062 0.000 2.020 365 Q HA -0.106 4.231 4.340 -0.005 0.000 0.202 365 Q C 2.127 178.121 176.000 -0.010 0.000 0.982 365 Q CA 1.766 57.550 55.803 -0.032 0.000 0.838 365 Q CB -0.303 28.422 28.738 -0.021 0.000 0.899 365 Q HN 0.559 nan 8.270 nan 0.000 0.423 366 E N -0.434 119.867 120.200 0.168 0.000 2.097 366 E HA -0.186 4.161 4.350 -0.005 0.000 0.196 366 E C 1.872 178.552 176.600 0.133 0.000 1.000 366 E CA 1.396 57.938 56.400 0.238 0.000 0.804 366 E CB -0.145 29.820 29.700 0.442 0.000 0.740 366 E HN 0.384 nan 8.360 nan 0.000 0.454 367 L N 0.831 122.109 121.223 0.092 0.000 2.418 367 L HA -0.056 4.281 4.340 -0.005 0.000 0.218 367 L C 2.481 179.339 176.870 -0.020 0.000 1.125 367 L CA 0.437 55.276 54.840 -0.000 0.000 0.835 367 L CB -0.271 41.775 42.059 -0.021 0.000 0.953 367 L HN 0.119 nan 8.230 nan 0.000 0.454 368 S N -0.214 115.473 115.700 -0.022 0.000 2.413 368 S HA -0.292 4.175 4.470 -0.005 0.000 0.237 368 S C 2.148 176.726 174.600 -0.037 0.000 1.044 368 S CA 1.664 59.840 58.200 -0.041 0.000 1.024 368 S CB -0.805 62.351 63.200 -0.074 0.000 0.829 368 S HN 0.596 nan 8.310 nan 0.000 0.475 369 S N 1.431 117.112 115.700 -0.032 0.000 2.447 369 S HA -0.022 4.445 4.470 -0.005 0.000 0.233 369 S C 0.709 175.298 174.600 -0.019 0.000 1.006 369 S CA 0.784 58.972 58.200 -0.019 0.000 0.957 369 S CB -0.685 62.515 63.200 0.001 0.000 0.773 369 S HN 0.826 nan 8.310 nan 0.000 0.507 370 N N 0.059 118.742 118.700 -0.029 0.000 3.211 370 N HA 0.221 4.958 4.740 -0.005 0.000 0.183 370 N C -2.860 172.622 175.510 -0.047 0.000 1.447 370 N CA -0.790 52.240 53.050 -0.032 0.000 0.840 370 N CB 0.671 39.140 38.487 -0.030 0.000 1.611 370 N HN -0.101 nan 8.380 nan 0.000 0.610 371 P HA -0.164 nan 4.420 nan 0.000 0.220 371 P C -1.612 175.657 177.300 -0.052 0.000 1.155 371 P CA 1.486 64.560 63.100 -0.043 0.000 0.880 371 P CB -0.373 31.311 31.700 -0.026 0.000 0.790 372 P HA -0.130 nan 4.420 nan 0.000 0.219 372 P C 1.370 178.636 177.300 -0.056 0.000 1.146 372 P CA 1.077 64.153 63.100 -0.042 0.000 0.808 372 P CB -0.552 31.130 31.700 -0.031 0.000 0.779 373 L N -1.213 119.967 121.223 -0.071 0.000 2.261 373 L HA -0.195 4.142 4.340 -0.005 0.000 0.216 373 L C 2.298 179.095 176.870 -0.122 0.000 1.114 373 L CA 1.154 55.941 54.840 -0.088 0.000 0.777 373 L CB -1.033 40.965 42.059 -0.102 0.000 0.910 373 L HN 0.002 nan 8.230 nan 0.000 0.440 374 A N 0.324 123.062 122.820 -0.137 0.000 2.032 374 A HA -0.243 4.074 4.320 -0.005 0.000 0.221 374 A C 2.400 179.932 177.584 -0.086 0.000 1.165 374 A CA 2.157 54.106 52.037 -0.145 0.000 0.645 374 A CB -0.851 18.089 19.000 -0.100 0.000 0.807 374 A HN 0.562 nan 8.150 nan 0.000 0.453 375 T N -2.410 112.106 114.554 -0.064 0.000 2.962 375 T HA 0.007 4.354 4.350 -0.005 0.000 0.270 375 T C 1.600 176.272 174.700 -0.046 0.000 1.088 375 T CA 1.531 63.602 62.100 -0.048 0.000 1.127 375 T CB -0.379 68.466 68.868 -0.038 0.000 0.883 375 T HN 0.427 nan 8.240 nan 0.000 0.493 376 I N -0.411 120.132 120.570 -0.044 0.000 3.172 376 I HA 0.226 4.393 4.170 -0.005 0.000 0.278 376 I C 2.259 178.378 176.117 0.003 0.000 1.174 376 I CA 0.164 61.452 61.300 -0.020 0.000 1.445 376 I CB 0.023 38.019 38.000 -0.007 0.000 1.175 376 I HN 0.138 nan 8.210 nan 0.000 0.447 377 L N 0.959 122.167 121.223 -0.026 0.000 2.109 377 L HA -0.002 4.335 4.340 -0.005 0.000 0.207 377 L C 0.886 177.858 176.870 0.170 0.000 1.086 377 L CA 1.067 55.933 54.840 0.042 0.000 0.760 377 L CB -0.032 41.830 42.059 -0.328 0.000 0.910 377 L HN 0.126 nan 8.230 nan 0.000 0.437 378 I N 2.190 122.778 120.570 0.030 0.000 2.310 378 I HA 0.189 4.356 4.170 -0.005 0.000 0.287 378 I C -2.010 173.976 176.117 -0.217 0.000 1.073 378 I CA -1.958 59.322 61.300 -0.033 0.000 1.216 378 I CB 0.903 38.923 38.000 0.032 0.000 1.415 378 I HN -0.129 nan 8.210 nan 0.000 0.480 379 P HA 0.127 nan 4.420 nan 0.000 0.269 379 P C -2.279 174.800 177.300 -0.368 0.000 1.215 379 P CA -1.141 61.721 63.100 -0.396 0.000 0.780 379 P CB 0.400 31.786 31.700 -0.522 0.000 0.898 380 P HA -0.236 nan 4.420 nan 0.000 0.216 380 P C 1.666 178.893 177.300 -0.122 0.000 1.157 380 P CA 1.861 64.893 63.100 -0.114 0.000 0.880 380 P CB -0.693 30.983 31.700 -0.041 0.000 0.791 381 H N -1.026 117.975 119.070 -0.116 0.000 2.489 381 H HA 0.070 4.623 4.556 -0.005 0.000 0.293 381 H C 1.449 176.722 175.328 -0.091 0.000 1.066 381 H CA 1.458 57.451 56.048 -0.092 0.000 1.305 381 H CB -0.724 28.987 29.762 -0.085 0.000 1.386 381 H HN 0.061 nan 8.280 nan 0.000 0.551 382 A N 1.387 123.804 122.820 -0.671 0.000 2.169 382 A HA 0.061 4.378 4.320 -0.005 0.000 0.212 382 A C 2.203 179.685 177.584 -0.170 0.000 1.153 382 A CA 0.035 51.818 52.037 -0.424 0.000 0.756 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