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 3fvf_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKVTEL QPRV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 T N 2.916 117.472 114.554 0.004 0.000 2.824 17 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 17 T C 0.879 175.579 174.700 0.000 0.000 0.995 17 T CA 0.922 63.028 62.100 0.010 0.000 1.009 17 T CB 1.236 70.116 68.868 0.021 0.000 0.955 17 T HN 1.320 nan 8.240 nan 0.000 0.452 18 G N 2.784 111.585 108.800 0.002 0.000 2.148 18 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.254 18 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.254 18 G C 0.537 175.435 174.900 -0.002 0.000 0.981 18 G CA 0.268 45.369 45.100 0.001 0.000 0.670 18 G HN 1.152 nan 8.290 nan 0.000 0.528 19 G N -0.610 108.185 108.800 -0.010 0.000 2.641 19 G HA2 0.890 4.849 3.960 -0.001 0.000 0.239 19 G HA3 0.890 4.849 3.960 -0.001 0.000 0.239 19 G C 0.266 175.164 174.900 -0.003 0.000 1.402 19 G CA 0.694 45.785 45.100 -0.015 0.000 1.046 19 G HN 1.725 nan 8.290 nan 0.000 0.565 20 S N -2.031 113.667 115.700 -0.003 0.000 2.651 20 S HA 0.637 5.106 4.470 -0.001 0.000 0.279 20 S C -0.610 173.999 174.600 0.015 0.000 1.148 20 S CA -0.593 57.615 58.200 0.014 0.000 0.837 20 S CB 1.540 64.759 63.200 0.031 0.000 1.138 20 S HN 0.546 nan 8.310 nan 0.000 0.478 21 S N 1.343 117.063 115.700 0.034 0.000 2.531 21 S HA 0.579 5.048 4.470 -0.001 0.000 0.279 21 S C 0.710 175.373 174.600 0.105 0.000 1.305 21 S CA -0.235 58.002 58.200 0.063 0.000 1.058 21 S CB 0.275 63.527 63.200 0.086 0.000 0.899 21 S HN 1.056 nan 8.310 nan 0.000 0.493 22 A N 3.152 126.060 122.820 0.146 0.000 2.327 22 A HA 0.554 4.873 4.320 -0.001 0.000 0.255 22 A C 0.503 178.162 177.584 0.125 0.000 1.099 22 A CA -0.573 51.568 52.037 0.174 0.000 0.801 22 A CB 0.012 19.176 19.000 0.274 0.000 1.062 22 A HN 0.931 nan 8.150 nan 0.000 0.496 23 V N -2.277 117.586 119.914 -0.085 0.000 2.966 23 V HA 0.804 4.923 4.120 -0.001 0.000 0.317 23 V C 0.615 176.393 176.094 -0.526 0.000 1.070 23 V CA -0.665 61.431 62.300 -0.340 0.000 1.008 23 V CB 0.786 32.489 31.823 -0.199 0.000 1.070 23 V HN 1.686 nan 8.190 nan 0.000 0.457 24 A N 1.580 123.961 122.820 -0.733 0.000 2.540 24 A HA 0.517 4.836 4.320 -0.001 0.000 0.239 24 A C 1.572 179.126 177.584 -0.051 0.000 1.061 24 A CA 0.655 52.464 52.037 -0.380 0.000 0.758 24 A CB -0.723 18.155 19.000 -0.203 0.000 0.991 24 A HN 2.821 nan 8.150 nan 0.000 0.502 25 G N 0.874 109.723 108.800 0.082 0.000 2.205 25 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.261 25 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.261 25 G C 0.914 175.612 174.900 -0.338 0.000 0.980 25 G CA 0.848 45.913 45.100 -0.059 0.000 0.632 25 G HN 0.781 nan 8.290 nan 0.000 0.533 26 Q N -1.499 118.051 119.800 -0.416 0.000 2.172 26 Q HA 0.022 4.361 4.340 -0.001 0.000 0.200 26 Q C 0.487 175.703 176.000 -1.307 0.000 0.964 26 Q CA 1.263 56.585 55.803 -0.802 0.000 0.855 26 Q CB 0.060 28.325 28.738 -0.789 0.000 0.918 26 Q HN 0.744 nan 8.270 nan 0.000 0.444 27 W N 0.674 121.586 121.300 -0.648 0.000 2.148 27 W HA 0.279 4.946 4.660 0.011 0.000 0.288 27 W C -1.957 173.936 176.519 -1.043 0.000 0.920 27 W CA -1.426 55.261 57.345 -1.097 0.000 1.904 27 W CB 1.157 30.155 29.460 -0.769 0.000 2.083 27 W HN 0.015 nan 8.180 nan 0.000 0.398 28 P HA -0.068 nan 4.420 nan 0.000 0.249 28 P C 0.611 177.853 177.300 -0.096 0.000 1.229 28 P CA 0.737 63.638 63.100 -0.331 0.000 0.788 28 P CB -0.020 31.538 31.700 -0.236 0.000 1.072 29 W N -0.435 120.909 121.300 0.073 0.000 3.003 29 W HA 0.333 4.987 4.660 -0.011 0.000 0.257 29 W C 0.693 177.286 176.519 0.124 0.000 1.308 29 W CA -0.447 56.946 57.345 0.079 0.000 1.529 29 W CB -1.249 28.245 29.460 0.056 0.000 1.115 29 W HN -0.144 nan 8.180 nan 0.000 0.659 30 Q N 3.048 122.886 119.800 0.064 0.000 2.313 30 Q HA 0.314 4.654 4.340 -0.001 0.000 0.266 30 Q C -0.240 175.931 176.000 0.286 0.000 0.989 30 Q CA -0.192 55.696 55.803 0.141 0.000 0.890 30 Q CB 1.109 29.805 28.738 -0.070 0.000 1.200 30 Q HN 0.243 nan 8.270 nan 0.000 0.396 31 V N 0.890 121.011 119.914 0.344 0.000 2.960 31 V HA 0.820 4.939 4.120 -0.001 0.000 0.315 31 V C -0.619 175.765 176.094 0.484 0.000 1.087 31 V CA -0.713 61.807 62.300 0.366 0.000 0.982 31 V CB 1.970 33.935 31.823 0.237 0.000 1.039 31 V HN 0.752 nan 8.190 nan 0.000 0.437 32 S N 2.604 118.499 115.700 0.325 0.000 2.451 32 S HA 0.736 5.205 4.470 -0.001 0.000 0.301 32 S C -0.633 174.052 174.600 0.142 0.000 1.116 32 S CA -0.697 57.669 58.200 0.277 0.000 1.093 32 S CB 0.425 63.562 63.200 -0.104 0.000 1.017 32 S HN 0.705 nan 8.310 nan 0.000 0.482 33 I N 4.583 125.194 120.570 0.068 0.000 2.378 33 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 33 I C 0.338 176.448 176.117 -0.012 0.000 0.992 33 I CA -0.529 60.798 61.300 0.045 0.000 1.154 33 I CB 2.068 40.094 38.000 0.043 0.000 1.315 33 I HN 0.730 nan 8.210 nan 0.000 0.448 34 T N 2.327 116.925 114.554 0.074 0.000 2.932 34 T HA 0.541 4.890 4.350 -0.001 0.000 0.289 34 T C -1.066 173.689 174.700 0.091 0.000 1.039 34 T CA -0.773 61.353 62.100 0.043 0.000 1.024 34 T CB 2.104 70.977 68.868 0.008 0.000 1.090 34 T HN 0.392 nan 8.240 nan 0.000 0.496 35 Y N 0.918 121.139 120.300 -0.132 0.000 2.373 35 Y HA 0.462 5.011 4.550 -0.002 0.000 0.336 35 Y C 0.221 175.993 175.900 -0.213 0.000 0.979 35 Y CA -0.542 57.359 58.100 -0.332 0.000 1.080 35 Y CB 0.844 39.053 38.460 -0.419 0.000 1.190 35 Y HN 1.118 nan 8.280 nan 0.000 0.446 39 V N 2.447 122.346 119.914 -0.025 0.000 2.459 39 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 39 V C 0.162 176.292 176.094 0.059 0.000 1.029 39 V CA -1.141 61.177 62.300 0.030 0.000 0.874 39 V CB 1.521 33.370 31.823 0.043 0.000 0.985 39 V HN 0.412 nan 8.190 nan 0.000 0.438 40 H N 4.440 123.510 119.070 0.001 0.000 3.070 40 H HA 0.111 4.666 4.556 -0.002 0.000 0.313 40 H C 0.501 175.868 175.328 0.065 0.000 0.997 40 H CA 1.015 57.073 56.048 0.017 0.000 1.438 40 H CB 1.627 31.377 29.762 -0.019 0.000 1.455 40 H HN 0.579 nan 8.280 nan 0.000 0.575 41 V N 2.968 122.627 119.914 -0.426 0.000 3.473 41 V HA 0.180 4.300 4.120 -0.001 0.000 0.253 41 V C 0.737 176.667 176.094 -0.274 0.000 1.340 41 V CA 0.554 62.730 62.300 -0.207 0.000 1.103 41 V CB -0.504 31.301 31.823 -0.030 0.000 0.881 41 V HN 0.807 nan 8.190 nan 0.000 0.451 42 C N -1.218 117.803 119.300 -0.466 0.000 3.306 42 C HA 0.913 5.372 4.460 -0.001 0.000 0.335 42 C C 0.439 175.398 174.990 -0.052 0.000 1.382 42 C CA -0.220 58.693 59.018 -0.175 0.000 1.254 42 C CB 0.953 28.634 27.740 -0.098 0.000 1.555 42 C HN 0.727 nan 8.230 nan 0.000 0.463 43 G N -0.671 108.202 108.800 0.122 0.000 2.511 43 G HA2 0.842 4.801 3.960 -0.001 0.000 0.316 43 G HA3 0.842 4.801 3.960 -0.001 0.000 0.316 43 G C -0.142 174.837 174.900 0.133 0.000 1.210 43 G CA -0.113 45.126 45.100 0.232 0.000 0.969 43 G HN 1.971 nan 8.290 nan 0.000 0.492 44 G N -1.682 107.221 108.800 0.172 0.000 2.645 44 G HA2 0.541 4.500 3.960 -0.001 0.000 0.292 44 G HA3 0.541 4.500 3.960 -0.001 0.000 0.292 44 G C -1.350 173.666 174.900 0.193 0.000 1.415 44 G CA -0.344 44.841 45.100 0.141 0.000 0.785 44 G HN 0.830 nan 8.290 nan 0.000 0.483 45 S N -0.455 115.359 115.700 0.191 0.000 2.561 45 S HA 0.469 4.938 4.470 -0.001 0.000 0.303 45 S C -0.667 174.070 174.600 0.228 0.000 1.110 45 S CA -0.481 57.869 58.200 0.249 0.000 1.034 45 S CB 1.668 64.991 63.200 0.206 0.000 1.010 45 S HN 0.727 nan 8.310 nan 0.000 0.482 46 L N 4.883 126.270 121.223 0.272 0.000 2.462 46 L HA 0.286 4.625 4.340 -0.001 0.000 0.272 46 L C 0.771 177.762 176.870 0.201 0.000 1.166 46 L CA 0.588 55.576 54.840 0.246 0.000 0.880 46 L CB 0.773 42.990 42.059 0.264 0.000 1.142 46 L HN 0.623 nan 8.230 nan 0.000 0.473 47 V N 0.758 120.796 119.914 0.206 0.000 3.502 47 V HA 0.512 4.631 4.120 -0.001 0.000 0.288 47 V C 0.379 176.590 176.094 0.194 0.000 1.461 47 V CA 0.717 63.107 62.300 0.150 0.000 1.029 47 V CB -0.562 31.337 31.823 0.126 0.000 0.843 47 V HN 0.856 nan 8.190 nan 0.000 0.438 48 S N -0.787 115.102 115.700 0.315 0.000 2.724 48 S HA 0.458 4.927 4.470 -0.001 0.000 0.278 48 S C 0.198 175.107 174.600 0.514 0.000 1.190 48 S CA 0.062 58.514 58.200 0.419 0.000 0.860 48 S CB 1.464 64.860 63.200 0.327 0.000 1.206 48 S HN 0.023 nan 8.310 nan 0.000 0.507 49 E N 0.301 120.720 120.200 0.365 0.000 2.265 49 E HA -0.012 4.338 4.350 -0.001 0.000 0.196 49 E C 1.407 178.068 176.600 0.102 0.000 0.996 49 E CA 1.363 57.799 56.400 0.060 0.000 0.832 49 E CB -0.062 29.514 29.700 -0.206 0.000 0.756 49 E HN 0.613 nan 8.360 nan 0.000 0.491 50 Q N -1.692 118.208 119.800 0.168 0.000 2.103 50 Q HA 0.154 4.493 4.340 -0.001 0.000 0.219 50 Q C -1.183 174.679 176.000 -0.230 0.000 0.784 50 Q CA -0.277 55.502 55.803 -0.039 0.000 1.014 50 Q CB 0.655 29.322 28.738 -0.119 0.000 1.183 50 Q HN 0.110 nan 8.270 nan 0.000 0.469 51 W N -0.191 121.155 121.300 0.077 0.000 2.915 51 W HA 0.615 5.273 4.660 -0.003 0.000 0.337 51 W C -0.969 175.598 176.519 0.081 0.000 1.102 51 W CA -0.631 56.749 57.345 0.058 0.000 1.224 51 W CB 1.691 31.174 29.460 0.038 0.000 1.416 51 W HN -0.307 nan 8.180 nan 0.000 0.503 52 V N 3.949 124.033 119.914 0.284 0.000 2.735 52 V HA 0.484 4.603 4.120 -0.001 0.000 0.310 52 V C -0.476 175.743 176.094 0.209 0.000 1.061 52 V CA -1.155 61.271 62.300 0.209 0.000 0.913 52 V CB 1.963 33.867 31.823 0.134 0.000 1.005 52 V HN 0.377 nan 8.190 nan 0.000 0.428 53 L N 2.981 124.308 121.223 0.174 0.000 2.295 53 L HA 0.724 5.063 4.340 -0.001 0.000 0.285 53 L C 0.244 177.170 176.870 0.094 0.000 1.035 53 L CA 0.322 55.248 54.840 0.143 0.000 0.806 53 L CB 1.812 43.954 42.059 0.138 0.000 1.214 53 L HN 0.824 nan 8.230 nan 0.000 0.426 54 S N 1.984 117.712 115.700 0.046 0.000 3.144 54 S HA 0.831 5.300 4.470 -0.001 0.000 0.325 54 S C -1.267 173.280 174.600 -0.088 0.000 1.161 54 S CA -0.161 58.029 58.200 -0.015 0.000 0.920 54 S CB 1.562 64.738 63.200 -0.041 0.000 1.340 54 S HN 0.618 nan 8.310 nan 0.000 0.681 55 A N 0.462 123.166 122.820 -0.194 0.000 2.312 55 A HA 0.783 5.103 4.320 -0.001 0.000 0.326 55 A C 1.057 178.402 177.584 -0.399 0.000 1.172 55 A CA 0.083 51.933 52.037 -0.313 0.000 0.821 55 A CB 0.701 19.427 19.000 -0.457 0.000 1.166 55 A HN 1.322 nan 8.150 nan 0.000 0.493 56 A N 1.393 123.948 122.820 -0.441 0.000 1.933 56 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 56 A C 1.379 178.703 177.584 -0.433 0.000 1.175 56 A CA 1.530 53.299 52.037 -0.447 0.000 0.628 56 A CB -1.027 17.607 19.000 -0.609 0.000 0.814 56 A HN 1.073 nan 8.150 nan 0.000 0.444 57 H N 0.912 119.681 119.070 -0.501 0.000 4.160 57 H HA 0.221 4.777 4.556 -0.001 0.000 0.191 57 H C -0.425 174.855 175.328 -0.079 0.000 1.546 57 H CA 0.288 56.220 56.048 -0.193 0.000 1.415 57 H CB -0.801 28.918 29.762 -0.073 0.000 1.703 57 H HN 0.504 nan 8.280 nan 0.000 0.771 64 Y N 1.516 121.815 120.300 -0.003 0.000 2.301 64 Y HA 0.613 5.162 4.550 -0.001 0.000 0.325 64 Y C 0.803 176.699 175.900 -0.007 0.000 1.203 64 Y CA 0.317 58.445 58.100 0.048 0.000 1.255 64 Y CB 0.744 39.264 38.460 0.100 0.000 1.232 64 Y HN 0.300 nan 8.280 nan 0.000 0.501 65 E N 0.695 120.995 120.200 0.166 0.000 2.416 65 E HA 0.646 4.995 4.350 -0.001 0.000 0.273 65 E C -1.649 175.008 176.600 0.095 0.000 0.935 65 E CA -1.045 55.410 56.400 0.091 0.000 0.784 65 E CB 2.839 32.556 29.700 0.028 0.000 1.301 65 E HN 0.232 nan 8.360 nan 0.000 0.454 66 V N 1.718 121.668 119.914 0.061 0.000 2.531 66 V HA 0.340 4.459 4.120 -0.001 0.000 0.301 66 V C -0.584 175.536 176.094 0.043 0.000 1.034 66 V CA -0.786 61.550 62.300 0.060 0.000 0.865 66 V CB 1.731 33.589 31.823 0.058 0.000 0.995 66 V HN 0.507 nan 8.190 nan 0.000 0.424 67 K N 4.500 124.921 120.400 0.035 0.000 2.307 67 K HA 0.759 5.078 4.320 -0.001 0.000 0.263 67 K C -1.425 175.208 176.600 0.055 0.000 0.973 67 K CA -0.470 55.821 56.287 0.006 0.000 0.846 67 K CB 1.110 33.564 32.500 -0.076 0.000 1.100 67 K HN 0.540 nan 8.250 nan 0.000 0.438 68 L N 2.479 123.746 121.223 0.073 0.000 2.334 68 L HA 0.563 4.902 4.340 -0.001 0.000 0.270 68 L C 1.103 178.038 176.870 0.109 0.000 1.018 68 L CA -0.080 54.836 54.840 0.127 0.000 0.811 68 L CB 1.880 44.020 42.059 0.135 0.000 1.271 68 L HN 0.893 nan 8.230 nan 0.000 0.443 69 G N 0.644 109.536 108.800 0.154 0.000 2.153 69 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.252 69 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.252 69 G C 0.189 175.137 174.900 0.081 0.000 0.994 69 G CA 0.147 45.332 45.100 0.142 0.000 0.698 69 G HN 0.948 nan 8.290 nan 0.000 0.521 70 A N -0.940 121.963 122.820 0.137 0.000 2.310 70 A HA 0.797 5.117 4.320 -0.001 0.000 0.299 70 A C 0.545 178.347 177.584 0.363 0.000 1.147 70 A CA 0.778 52.887 52.037 0.119 0.000 0.818 70 A CB 0.980 19.949 19.000 -0.051 0.000 1.096 70 A HN 0.968 nan 8.150 nan 0.000 0.495 71 H N 0.827 119.998 119.070 0.167 0.000 2.274 71 H HA 0.256 4.812 4.556 0.001 0.000 0.271 71 H C 0.137 175.670 175.328 0.343 0.000 0.945 71 H CA 1.005 57.209 56.048 0.259 0.000 1.200 71 H CB 0.231 30.047 29.762 0.091 0.000 1.456 71 H HN 0.617 nan 8.280 nan 0.000 0.536 72 Q N 1.607 121.373 119.800 -0.056 0.000 2.398 72 Q HA 0.226 4.565 4.340 -0.001 0.000 0.251 72 Q C 0.798 176.714 176.000 -0.140 0.000 0.999 72 Q CA -0.313 55.423 55.803 -0.112 0.000 0.874 72 Q CB 1.734 30.420 28.738 -0.086 0.000 1.215 72 Q HN 0.463 nan 8.270 nan 0.000 0.470 73 L N 1.559 122.607 121.223 -0.292 0.000 2.127 73 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 73 L C 0.805 177.538 176.870 -0.228 0.000 1.089 73 L CA 1.038 55.617 54.840 -0.434 0.000 0.757 73 L CB -0.016 41.620 42.059 -0.706 0.000 0.899 73 L HN 0.631 nan 8.230 nan 0.000 0.434 74 D N -0.849 119.464 120.400 -0.146 0.000 2.349 74 D HA 0.031 4.670 4.640 -0.001 0.000 0.215 74 D C 0.611 176.887 176.300 -0.039 0.000 1.016 74 D CA 0.320 54.272 54.000 -0.080 0.000 0.870 74 D CB 0.328 41.094 40.800 -0.056 0.000 0.917 74 D HN 0.108 nan 8.370 nan 0.000 0.524 75 S N 0.222 115.896 115.700 -0.043 0.000 2.541 75 S HA 0.206 4.675 4.470 -0.001 0.000 0.283 75 S C -0.324 174.283 174.600 0.013 0.000 1.196 75 S CA -0.705 57.493 58.200 -0.002 0.000 1.062 75 S CB 1.328 64.522 63.200 -0.010 0.000 1.009 75 S HN 0.137 nan 8.310 nan 0.000 0.502 76 Y N 2.437 122.710 120.300 -0.044 0.000 2.497 76 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 76 Y C 0.378 176.251 175.900 -0.047 0.000 1.199 76 Y CA 0.338 58.411 58.100 -0.044 0.000 1.425 76 Y CB 0.568 39.006 38.460 -0.036 0.000 1.291 76 Y HN 0.579 nan 8.280 nan 0.000 0.562 77 S N 4.014 119.059 115.700 -1.091 0.000 2.572 77 S HA 0.247 4.716 4.470 -0.001 0.000 0.274 77 S C -0.065 173.909 174.600 -1.043 0.000 1.150 77 S CA -0.439 57.283 58.200 -0.797 0.000 0.944 77 S CB 0.844 63.778 63.200 -0.442 0.000 1.071 77 S HN 0.820 nan 8.310 nan 0.000 0.479 78 E N 2.386 122.240 120.200 -0.576 0.000 2.482 78 E HA 0.011 4.360 4.350 -0.001 0.000 0.196 78 E C -0.017 176.470 176.600 -0.187 0.000 1.047 78 E CA 0.350 56.585 56.400 -0.275 0.000 0.869 78 E CB -0.006 29.679 29.700 -0.025 0.000 0.836 78 E HN 0.597 nan 8.360 nan 0.000 0.520 79 D N 1.403 121.648 120.400 -0.259 0.000 2.327 79 D HA 0.089 4.728 4.640 -0.001 0.000 0.205 79 D C 0.662 176.894 176.300 -0.114 0.000 0.989 79 D CA 0.330 54.229 54.000 -0.168 0.000 0.873 79 D CB 0.340 40.906 40.800 -0.390 0.000 0.955 79 D HN 0.207 nan 8.370 nan 0.000 0.515 80 A N 1.183 123.892 122.820 -0.185 0.000 2.371 80 A HA 0.355 4.674 4.320 -0.001 0.000 0.257 80 A C 0.312 177.861 177.584 -0.058 0.000 1.089 80 A CA 0.052 52.023 52.037 -0.109 0.000 0.794 80 A CB 0.721 19.628 19.000 -0.155 0.000 1.029 80 A HN -0.198 nan 8.150 nan 0.000 0.488 81 K N 0.870 121.266 120.400 -0.007 0.000 2.422 81 K HA 0.595 4.914 4.320 -0.001 0.000 0.251 81 K C -1.542 175.068 176.600 0.016 0.000 0.933 81 K CA -0.546 55.750 56.287 0.015 0.000 0.798 81 K CB 2.076 34.601 32.500 0.041 0.000 1.238 81 K HN 0.381 nan 8.250 nan 0.000 0.428 82 V N 0.823 120.746 119.914 0.015 0.000 2.540 82 V HA 0.544 4.664 4.120 -0.001 0.000 0.302 82 V C -0.216 175.886 176.094 0.013 0.000 1.035 82 V CA -0.682 61.626 62.300 0.012 0.000 0.873 82 V CB 1.913 33.739 31.823 0.004 0.000 0.992 82 V HN 0.801 nan 8.190 nan 0.000 0.428 83 S N 2.489 118.198 115.700 0.015 0.000 2.570 83 S HA 0.779 5.248 4.470 -0.001 0.000 0.286 83 S C -0.091 174.515 174.600 0.010 0.000 1.099 83 S CA -0.215 57.989 58.200 0.007 0.000 0.913 83 S CB 2.050 65.251 63.200 0.002 0.000 1.085 83 S HN 0.986 nan 8.310 nan 0.000 0.480 84 T N 1.533 116.088 114.554 0.002 0.000 2.849 84 T HA 0.653 5.002 4.350 -0.001 0.000 0.276 84 T C -0.168 174.525 174.700 -0.011 0.000 0.971 84 T CA -0.822 61.286 62.100 0.013 0.000 0.949 84 T CB 0.201 69.075 68.868 0.009 0.000 1.093 84 T HN 0.519 nan 8.240 nan 0.000 0.545 85 L N 0.903 122.126 121.223 -0.001 0.000 2.307 85 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 85 L C 1.493 178.326 176.870 -0.062 0.000 1.023 85 L CA -0.876 53.931 54.840 -0.055 0.000 0.810 85 L CB 1.827 43.853 42.059 -0.055 0.000 1.231 85 L HN 0.845 nan 8.230 nan 0.000 0.423 86 K N 0.706 121.035 120.400 -0.118 0.000 2.186 86 K HA 0.029 4.349 4.320 -0.001 0.000 0.202 86 K C -0.128 176.414 176.600 -0.097 0.000 1.052 86 K CA 0.852 57.075 56.287 -0.106 0.000 0.965 86 K CB 0.464 32.875 32.500 -0.148 0.000 0.746 86 K HN 0.578 nan 8.250 nan 0.000 0.457 87 D N -0.547 119.768 120.400 -0.141 0.000 2.837 87 D HA 0.344 4.983 4.640 -0.001 0.000 0.220 87 D C -1.630 174.624 176.300 -0.076 0.000 1.236 87 D CA -0.502 53.448 54.000 -0.083 0.000 0.838 87 D CB 1.622 42.382 40.800 -0.067 0.000 1.647 87 D HN 0.052 nan 8.370 nan 0.000 0.486 88 I N 3.398 123.955 120.570 -0.021 0.000 2.439 88 I HA 0.409 4.578 4.170 -0.001 0.000 0.285 88 I C -0.405 175.749 176.117 0.062 0.000 1.021 88 I CA -0.556 60.732 61.300 -0.020 0.000 1.091 88 I CB 1.667 39.609 38.000 -0.097 0.000 1.242 88 I HN 0.267 nan 8.210 nan 0.000 0.439 89 I N 8.434 129.087 120.570 0.138 0.000 2.502 89 I HA 0.307 4.476 4.170 -0.001 0.000 0.276 89 I C -2.353 173.933 176.117 0.282 0.000 1.057 89 I CA -1.770 59.661 61.300 0.219 0.000 1.163 89 I CB 1.043 39.204 38.000 0.268 0.000 1.288 89 I HN 0.223 nan 8.210 nan 0.000 0.479 90 P HA 0.022 nan 4.420 nan 0.000 0.274 90 P C -0.357 176.995 177.300 0.087 0.000 1.231 90 P CA 0.011 63.176 63.100 0.108 0.000 0.790 90 P CB 0.669 32.403 31.700 0.056 0.000 0.951 91 H N 3.673 122.612 119.070 -0.218 0.000 2.928 91 H HA 0.030 4.585 4.556 -0.002 0.000 0.338 91 H C -1.253 173.960 175.328 -0.192 0.000 1.047 91 H CA -0.883 54.839 56.048 -0.544 0.000 1.435 91 H CB 0.641 29.925 29.762 -0.797 0.000 1.428 91 H HN 0.217 nan 8.280 nan 0.000 0.590 92 P HA -0.132 nan 4.420 nan 0.000 0.222 92 P C 1.253 178.543 177.300 -0.017 0.000 1.147 92 P CA 1.186 64.175 63.100 -0.186 0.000 0.790 92 P CB 0.104 31.680 31.700 -0.207 0.000 0.780 93 S N -2.673 113.124 115.700 0.162 0.000 2.562 93 S HA -0.084 4.385 4.470 -0.001 0.000 0.221 93 S C 0.692 175.379 174.600 0.144 0.000 0.975 93 S CA -0.368 57.946 58.200 0.190 0.000 0.918 93 S CB -1.219 62.141 63.200 0.266 0.000 0.772 93 S HN 0.025 nan 8.310 nan 0.000 0.531 94 Y N 2.010 122.338 120.300 0.046 0.000 2.587 94 Y HA 0.382 4.932 4.550 -0.001 0.000 0.344 94 Y C 0.626 176.525 175.900 -0.000 0.000 1.061 94 Y CA -1.092 57.013 58.100 0.008 0.000 1.370 94 Y CB 0.350 38.805 38.460 -0.008 0.000 1.163 94 Y HN 0.056 nan 8.280 nan 0.000 0.527 95 L N 4.353 125.238 121.223 -0.563 0.000 2.425 95 L HA 0.212 4.552 4.340 -0.001 0.000 0.215 95 L C 0.103 176.676 176.870 -0.496 0.000 1.065 95 L CA 0.923 55.529 54.840 -0.390 0.000 0.842 95 L CB -0.388 41.537 42.059 -0.223 0.000 1.033 95 L HN 0.826 nan 8.230 nan 0.000 0.474 96 Q N -2.404 116.923 119.800 -0.788 0.000 2.943 96 Q HA 0.208 4.547 4.340 -0.001 0.000 0.305 96 Q C -1.173 174.553 176.000 -0.456 0.000 0.873 96 Q CA -0.829 54.687 55.803 -0.478 0.000 0.773 96 Q CB 0.721 29.300 28.738 -0.265 0.000 1.501 96 Q HN -0.029 nan 8.270 nan 0.000 0.442 97 E N -0.073 120.006 120.200 -0.202 0.000 2.558 97 E HA 0.223 4.572 4.350 -0.001 0.000 0.255 97 E C 0.645 177.093 176.600 -0.253 0.000 0.968 97 E CA 1.623 57.938 56.400 -0.143 0.000 0.939 97 E CB 0.147 29.756 29.700 -0.152 0.000 0.921 97 E HN 0.872 nan 8.360 nan 0.000 0.477 98 G N 2.781 111.407 108.800 -0.290 0.000 2.217 98 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.246 98 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.246 98 G C 0.436 175.190 174.900 -0.242 0.000 0.990 98 G CA 0.284 45.076 45.100 -0.514 0.000 0.627 98 G HN 0.712 nan 8.290 nan 0.000 0.522 99 S N 0.612 116.231 115.700 -0.137 0.000 2.600 99 S HA 0.522 4.991 4.470 -0.001 0.000 0.265 99 S C 0.715 175.383 174.600 0.113 0.000 1.325 99 S CA 0.446 58.602 58.200 -0.074 0.000 1.002 99 S CB 0.896 63.957 63.200 -0.232 0.000 0.921 99 S HN 1.209 nan 8.310 nan 0.000 0.554 100 Q N 0.480 120.340 119.800 0.100 0.000 2.524 100 Q HA 0.424 4.763 4.340 -0.001 0.000 0.246 100 Q C 0.968 177.091 176.000 0.204 0.000 1.063 100 Q CA -0.170 55.728 55.803 0.158 0.000 0.945 100 Q CB -0.474 28.332 28.738 0.114 0.000 1.292 100 Q HN 1.769 nan 8.270 nan 0.000 0.518 101 G N 0.998 109.883 108.800 0.142 0.000 2.137 101 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.237 101 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.237 101 G C -0.470 174.355 174.900 -0.126 0.000 1.002 101 G CA 0.108 45.156 45.100 -0.087 0.000 0.702 101 G HN 0.827 nan 8.290 nan 0.000 0.515 102 D N 0.434 120.787 120.400 -0.078 0.000 2.551 102 D HA 0.504 5.143 4.640 -0.001 0.000 0.223 102 D C 0.328 176.432 176.300 -0.327 0.000 1.144 102 D CA 0.091 53.902 54.000 -0.315 0.000 1.025 102 D CB -0.422 40.343 40.800 -0.059 0.000 1.085 102 D HN 0.588 nan 8.370 nan 0.000 0.506 103 I N 0.936 121.271 120.570 -0.393 0.000 2.785 103 I HA 0.587 4.756 4.170 -0.001 0.000 0.293 103 I C -1.998 174.025 176.117 -0.157 0.000 1.446 103 I CA -0.572 60.552 61.300 -0.293 0.000 1.028 103 I CB 1.669 39.390 38.000 -0.464 0.000 1.349 103 I HN 0.244 nan 8.210 nan 0.000 0.438 104 A N 7.316 130.122 122.820 -0.024 0.000 2.449 104 A HA 0.776 5.095 4.320 -0.001 0.000 0.302 104 A C -1.864 175.836 177.584 0.193 0.000 1.048 104 A CA -0.537 51.562 52.037 0.103 0.000 0.708 104 A CB 1.731 20.723 19.000 -0.013 0.000 1.274 104 A HN 0.650 nan 8.150 nan 0.000 0.410 105 L N 2.097 123.502 121.223 0.303 0.000 2.289 105 L HA 0.526 4.865 4.340 -0.001 0.000 0.285 105 L C -0.854 176.193 176.870 0.295 0.000 1.049 105 L CA -0.350 54.680 54.840 0.317 0.000 0.804 105 L CB 1.205 43.424 42.059 0.266 0.000 1.195 105 L HN 0.595 nan 8.230 nan 0.000 0.428 106 L N 4.047 125.416 121.223 0.243 0.000 2.333 106 L HA 0.472 4.811 4.340 -0.001 0.000 0.280 106 L C -0.403 176.348 176.870 -0.197 0.000 1.004 106 L CA -0.448 54.401 54.840 0.016 0.000 0.820 106 L CB 1.819 43.858 42.059 -0.033 0.000 1.247 106 L HN 0.584 nan 8.230 nan 0.000 0.416 107 Q N 3.594 123.049 119.800 -0.574 0.000 2.290 107 Q HA 0.513 4.853 4.340 -0.001 0.000 0.259 107 Q C -0.956 174.712 176.000 -0.552 0.000 0.941 107 Q CA -0.683 54.433 55.803 -1.146 0.000 0.912 107 Q CB 1.511 29.318 28.738 -1.551 0.000 1.244 107 Q HN 0.584 nan 8.270 nan 0.000 0.441 108 L N 2.228 123.188 121.223 -0.439 0.000 2.473 108 L HA 0.074 4.413 4.340 -0.001 0.000 0.268 108 L C 1.427 178.173 176.870 -0.207 0.000 1.215 108 L CA -0.198 54.508 54.840 -0.223 0.000 0.823 108 L CB 0.673 42.652 42.059 -0.134 0.000 1.099 108 L HN 0.788 nan 8.230 nan 0.000 0.483 109 S N 0.315 115.942 115.700 -0.123 0.000 2.399 109 S HA -0.007 4.462 4.470 -0.001 0.000 0.231 109 S C 0.548 175.096 174.600 -0.087 0.000 1.022 109 S CA 1.074 59.217 58.200 -0.095 0.000 0.983 109 S CB -0.131 63.036 63.200 -0.054 0.000 0.803 109 S HN 0.432 nan 8.310 nan 0.000 0.480 110 R N 0.186 120.638 120.500 -0.081 0.000 2.740 110 R HA 0.397 4.736 4.340 -0.001 0.000 0.273 110 R C -3.185 173.075 176.300 -0.066 0.000 0.998 110 R CA -2.292 53.770 56.100 -0.064 0.000 0.900 110 R CB 0.614 30.890 30.300 -0.040 0.000 1.223 110 R HN 0.004 nan 8.270 nan 0.000 0.466 111 P HA 0.151 nan 4.420 nan 0.000 0.271 111 P C -0.196 177.073 177.300 -0.052 0.000 1.218 111 P CA -0.345 62.720 63.100 -0.059 0.000 0.780 111 P CB 0.453 32.115 31.700 -0.063 0.000 0.901 112 I N -1.001 119.543 120.570 -0.044 0.000 2.918 112 I HA 0.543 4.712 4.170 -0.001 0.000 0.316 112 I C 0.122 176.170 176.117 -0.116 0.000 1.001 112 I CA -0.570 60.714 61.300 -0.027 0.000 1.142 112 I CB -0.032 38.002 38.000 0.056 0.000 1.356 112 I HN 0.086 nan 8.210 nan 0.000 0.524 113 T N 3.350 117.869 114.554 -0.060 0.000 2.767 113 T HA 0.501 4.850 4.350 -0.001 0.000 0.284 113 T C -0.160 174.573 174.700 0.055 0.000 0.973 113 T CA -0.101 61.945 62.100 -0.091 0.000 0.996 113 T CB -0.028 68.827 68.868 -0.022 0.000 0.927 113 T HN 0.307 nan 8.240 nan 0.000 0.456 114 F N 2.428 122.412 119.950 0.056 0.000 2.545 114 F HA 0.347 4.874 4.527 -0.000 0.000 0.348 114 F C 1.475 177.304 175.800 0.049 0.000 1.163 114 F CA -0.360 57.676 58.000 0.060 0.000 1.331 114 F CB 0.653 39.689 39.000 0.059 0.000 1.138 114 F HN 0.627 nan 8.300 nan 0.000 0.602 115 S N 1.451 117.299 115.700 0.247 0.000 2.819 115 S HA 0.418 4.887 4.470 -0.001 0.000 0.299 115 S C 0.328 174.942 174.600 0.023 0.000 1.192 115 S CA -1.173 57.107 58.200 0.133 0.000 0.847 115 S CB 1.686 64.984 63.200 0.163 0.000 1.224 115 S HN 0.612 nan 8.310 nan 0.000 0.537 116 R N -0.700 119.743 120.500 -0.095 0.000 2.200 116 R HA -0.027 4.312 4.340 -0.001 0.000 0.234 116 R C 0.644 176.614 176.300 -0.550 0.000 1.127 116 R CA 1.803 57.675 56.100 -0.379 0.000 0.989 116 R CB -0.470 29.452 30.300 -0.630 0.000 0.869 116 R HN 0.684 nan 8.270 nan 0.000 0.459 117 Y N -0.896 119.396 120.300 -0.013 0.000 2.481 117 Y HA 0.353 4.907 4.550 0.008 0.000 0.247 117 Y C 0.303 176.204 175.900 0.002 0.000 1.151 117 Y CA -0.314 57.769 58.100 -0.029 0.000 1.238 117 Y CB 1.045 39.496 38.460 -0.015 0.000 1.179 117 Y HN -0.144 nan 8.280 nan 0.000 0.524 118 I N 1.773 122.431 120.570 0.146 0.000 2.503 118 I HA 0.412 4.582 4.170 -0.001 0.000 0.282 118 I C -0.929 175.254 176.117 0.110 0.000 1.059 118 I CA -0.645 60.757 61.300 0.169 0.000 1.081 118 I CB 1.124 39.267 38.000 0.237 0.000 1.210 118 I HN -0.118 nan 8.210 nan 0.000 0.450 119 R N 5.870 126.381 120.500 0.019 0.000 2.668 119 R HA 0.545 4.884 4.340 -0.001 0.000 0.272 119 R C -2.966 173.285 176.300 -0.082 0.000 1.019 119 R CA -1.751 54.216 56.100 -0.222 0.000 0.894 119 R CB 2.854 33.104 30.300 -0.083 0.000 1.228 119 R HN 0.183 nan 8.270 nan 0.000 0.460 120 P HA 0.363 nan 4.420 nan 0.000 0.279 120 P C -0.423 176.821 177.300 -0.092 0.000 1.252 120 P CA -0.559 62.479 63.100 -0.103 0.000 0.811 120 P CB 1.296 32.887 31.700 -0.182 0.000 1.035 121 I N 0.614 121.065 120.570 -0.198 0.000 2.392 121 I HA 0.181 4.350 4.170 -0.001 0.000 0.295 121 I C 0.121 176.024 176.117 -0.358 0.000 0.985 121 I CA -0.554 60.384 61.300 -0.604 0.000 1.221 121 I CB 1.214 38.539 38.000 -1.125 0.000 1.366 121 I HN 0.228 nan 8.210 nan 0.000 0.467 122 S N 7.239 122.686 115.700 -0.421 0.000 2.549 122 S HA 0.298 4.767 4.470 -0.001 0.000 0.286 122 S C -0.193 174.357 174.600 -0.083 0.000 1.314 122 S CA -0.370 57.648 58.200 -0.303 0.000 1.062 122 S CB 0.314 63.126 63.200 -0.648 0.000 0.865 122 S HN 0.381 nan 8.310 nan 0.000 0.498 123 L N 5.175 126.445 121.223 0.078 0.000 2.334 123 L HA 0.444 4.783 4.340 -0.001 0.000 0.277 123 L C -1.839 175.230 176.870 0.333 0.000 1.075 123 L CA -2.056 52.897 54.840 0.188 0.000 0.804 123 L CB 0.663 42.792 42.059 0.117 0.000 1.174 123 L HN 0.401 nan 8.230 nan 0.000 0.438 124 P HA 0.223 nan 4.420 nan 0.000 0.277 124 P C -0.747 176.620 177.300 0.112 0.000 1.240 124 P CA -0.473 62.751 63.100 0.207 0.000 0.798 124 P CB 1.094 32.976 31.700 0.302 0.000 0.979 125 A N 1.778 124.611 122.820 0.022 0.000 2.327 125 A HA 0.438 4.757 4.320 -0.001 0.000 0.255 125 A C 1.754 179.339 177.584 0.002 0.000 1.099 125 A CA 0.248 52.290 52.037 0.007 0.000 0.801 125 A CB -0.503 18.477 19.000 -0.033 0.000 1.062 125 A HN 0.576 nan 8.150 nan 0.000 0.496 126 A N -0.439 122.382 122.820 0.001 0.000 1.948 126 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 126 A C 1.500 179.065 177.584 -0.031 0.000 1.177 126 A CA 1.862 53.893 52.037 -0.009 0.000 0.636 126 A CB -0.316 18.677 19.000 -0.012 0.000 0.815 126 A HN 0.677 nan 8.150 nan 0.000 0.449 127 Q N -0.705 119.063 119.800 -0.052 0.000 2.189 127 Q HA 0.440 4.779 4.340 -0.001 0.000 0.221 127 Q C 0.156 176.080 176.000 -0.127 0.000 0.848 127 Q CA 0.386 56.145 55.803 -0.074 0.000 1.007 127 Q CB -0.289 28.408 28.738 -0.068 0.000 1.116 127 Q HN 0.562 nan 8.270 nan 0.000 0.481 128 A N 1.478 124.206 122.820 -0.154 0.000 2.488 128 A HA 0.269 4.589 4.320 -0.001 0.000 0.249 128 A C 0.343 177.703 177.584 -0.373 0.000 1.083 128 A CA 0.112 51.950 52.037 -0.330 0.000 0.768 128 A CB 0.300 19.094 19.000 -0.343 0.000 1.017 128 A HN 0.133 nan 8.150 nan 0.000 0.496 129 S N 2.450 117.852 115.700 -0.497 0.000 2.437 129 S HA 0.699 5.168 4.470 -0.001 0.000 0.305 129 S C -0.969 173.297 174.600 -0.556 0.000 1.109 129 S CA -0.480 57.508 58.200 -0.352 0.000 1.099 129 S CB -0.103 62.972 63.200 -0.208 0.000 1.004 129 S HN 0.400 nan 8.310 nan 0.000 0.475 130 F N 5.558 125.466 119.950 -0.070 0.000 2.402 130 F HA 0.468 4.993 4.527 -0.004 0.000 0.355 130 F C -1.722 174.049 175.800 -0.048 0.000 1.123 130 F CA -1.939 56.022 58.000 -0.065 0.000 1.021 130 F CB 1.483 40.448 39.000 -0.060 0.000 1.160 130 F HN 0.442 nan 8.300 nan 0.000 0.451 131 P HA 0.097 nan 4.420 nan 0.000 0.274 131 P C -0.611 176.723 177.300 0.058 0.000 1.231 131 P CA -0.501 62.627 63.100 0.047 0.000 0.790 131 P CB 0.647 32.357 31.700 0.017 0.000 0.951 132 N N 0.641 119.362 118.700 0.036 0.000 2.292 132 N HA 0.115 4.854 4.740 -0.001 0.000 0.258 132 N C 1.649 177.183 175.510 0.040 0.000 1.261 132 N CA 1.738 54.806 53.050 0.029 0.000 0.845 132 N CB -0.440 38.059 38.487 0.019 0.000 1.064 132 N HN 0.813 nan 8.380 nan 0.000 0.471 133 G N 0.071 108.894 108.800 0.040 0.000 2.199 133 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 133 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 133 G C 0.096 175.087 174.900 0.151 0.000 0.982 133 G CA 0.123 45.268 45.100 0.075 0.000 0.632 133 G HN 0.565 nan 8.290 nan 0.000 0.529 134 L N 1.788 123.079 121.223 0.114 0.000 2.490 134 L HA 0.509 4.848 4.340 -0.001 0.000 0.274 134 L C 0.359 177.340 176.870 0.185 0.000 1.201 134 L CA -0.483 54.446 54.840 0.149 0.000 0.869 134 L CB 0.167 42.296 42.059 0.117 0.000 1.123 134 L HN 0.258 nan 8.230 nan 0.000 0.484 135 H N 4.266 123.351 119.070 0.025 0.000 2.820 135 H HA 0.326 4.881 4.556 -0.001 0.000 0.278 135 H C -0.024 175.349 175.328 0.075 0.000 1.142 135 H CA -0.441 55.631 56.048 0.040 0.000 1.346 135 H CB 0.092 29.890 29.762 0.059 0.000 1.438 135 H HN 0.698 nan 8.280 nan 0.000 0.473 136 c N 1.751 120.406 118.600 0.092 0.000 2.380 136 c HA 0.649 5.218 4.570 -0.001 0.000 0.393 136 c C 0.556 174.695 174.090 0.081 0.000 1.284 136 c CA -0.628 55.770 56.329 0.114 0.000 2.033 136 c CB 1.605 44.084 42.510 -0.052 0.000 2.165 136 c HN 0.699 nan 8.230 nan 0.000 0.540 137 T N 0.699 115.288 114.554 0.057 0.000 2.848 137 T HA 0.507 4.856 4.350 -0.001 0.000 0.285 137 T C -0.874 173.649 174.700 -0.295 0.000 0.995 137 T CA -0.208 61.811 62.100 -0.135 0.000 0.970 137 T CB 1.547 70.269 68.868 -0.243 0.000 0.976 137 T HN 0.571 nan 8.240 nan 0.000 0.441 138 V N 4.191 123.949 119.914 -0.260 0.000 2.630 138 V HA 0.884 5.003 4.120 -0.001 0.000 0.305 138 V C -0.289 175.594 176.094 -0.352 0.000 1.046 138 V CA -0.161 62.011 62.300 -0.214 0.000 0.934 138 V CB 1.732 33.559 31.823 0.005 0.000 1.003 138 V HN 1.126 nan 8.190 nan 0.000 0.451 139 T N 2.418 116.750 114.554 -0.370 0.000 2.896 139 T HA 0.976 5.326 4.350 -0.001 0.000 0.297 139 T C -0.212 174.280 174.700 -0.347 0.000 1.108 139 T CA -0.244 61.567 62.100 -0.482 0.000 1.004 139 T CB 1.722 70.133 68.868 -0.761 0.000 1.159 139 T HN 1.660 nan 8.240 nan 0.000 0.499 140 G N -0.550 107.986 108.800 -0.440 0.000 2.316 140 G HA2 0.380 4.339 3.960 -0.001 0.000 0.296 140 G HA3 0.380 4.339 3.960 -0.001 0.000 0.296 140 G C -1.396 173.254 174.900 -0.416 0.000 1.399 140 G CA -0.855 44.028 45.100 -0.361 0.000 0.833 140 G HN 0.683 nan 8.290 nan 0.000 0.565 141 W N 1.175 122.404 121.300 -0.117 0.000 2.926 141 W HA 0.399 5.058 4.660 -0.001 0.000 0.419 141 W C 1.081 177.502 176.519 -0.163 0.000 0.993 141 W CA -0.180 57.026 57.345 -0.230 0.000 2.025 141 W CB 0.850 30.013 29.460 -0.495 0.000 1.152 141 W HN 0.831 nan 8.180 nan 0.000 0.659 142 G N -0.358 108.525 108.800 0.137 0.000 2.611 142 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.273 142 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.273 142 G C -0.372 174.635 174.900 0.180 0.000 1.305 142 G CA -0.549 44.633 45.100 0.136 0.000 1.010 142 G HN 0.308 nan 8.290 nan 0.000 0.509 143 H N 2.267 121.380 119.070 0.071 0.000 3.440 143 H HA 0.028 4.583 4.556 -0.002 0.000 0.232 143 H C -1.313 174.029 175.328 0.024 0.000 1.130 143 H CA -1.225 54.851 56.048 0.046 0.000 1.459 143 H CB -0.329 29.459 29.762 0.044 0.000 1.607 143 H HN 0.294 nan 8.280 nan 0.000 0.515 154 P HA -0.006 nan 4.420 nan 0.000 0.271 154 P C -0.067 177.164 177.300 -0.115 0.000 1.216 154 P CA -0.613 62.351 63.100 -0.227 0.000 0.771 154 P CB 0.650 32.241 31.700 -0.181 0.000 0.864 155 L N 3.581 124.659 121.223 -0.242 0.000 2.578 155 L HA -0.027 4.313 4.340 -0.001 0.000 0.279 155 L C 0.385 177.061 176.870 -0.323 0.000 1.227 155 L CA 1.073 55.534 54.840 -0.632 0.000 0.900 155 L CB -0.288 41.412 42.059 -0.599 0.000 1.144 155 L HN 0.308 nan 8.230 nan 0.000 0.496 156 Q N 4.678 124.250 119.800 -0.380 0.000 2.214 156 Q HA 0.409 4.748 4.340 -0.001 0.000 0.251 156 Q C -0.914 174.928 176.000 -0.263 0.000 0.936 156 Q CA -0.415 55.261 55.803 -0.211 0.000 0.894 156 Q CB 1.797 30.443 28.738 -0.153 0.000 1.252 156 Q HN 0.769 nan 8.270 nan 0.000 0.448 157 Q N 0.509 120.206 119.800 -0.171 0.000 2.421 157 Q HA 0.802 5.141 4.340 -0.001 0.000 0.280 157 Q C -1.501 174.421 176.000 -0.129 0.000 1.085 157 Q CA -1.090 54.574 55.803 -0.232 0.000 0.807 157 Q CB 2.162 30.819 28.738 -0.135 0.000 1.405 157 Q HN 0.366 nan 8.270 nan 0.000 0.419 158 L N 0.366 121.498 121.223 -0.152 0.000 2.543 158 L HA 0.435 4.774 4.340 -0.001 0.000 0.265 158 L C -1.442 175.390 176.870 -0.063 0.000 0.945 158 L CA -0.213 54.583 54.840 -0.074 0.000 0.869 158 L CB 2.398 44.417 42.059 -0.068 0.000 1.294 158 L HN 0.903 nan 8.230 nan 0.000 0.405 159 E N 3.668 123.865 120.200 -0.004 0.000 2.259 159 E HA 0.616 4.965 4.350 -0.001 0.000 0.281 159 E C -1.301 175.262 176.600 -0.063 0.000 1.027 159 E CA -0.568 55.843 56.400 0.019 0.000 0.838 159 E CB 1.117 30.885 29.700 0.113 0.000 1.066 159 E HN 0.567 nan 8.360 nan 0.000 0.401 160 V N 2.024 121.867 119.914 -0.118 0.000 2.760 160 V HA 0.574 4.693 4.120 -0.001 0.000 0.309 160 V C -2.774 173.159 176.094 -0.268 0.000 1.077 160 V CA -2.604 59.587 62.300 -0.182 0.000 0.910 160 V CB 1.416 33.164 31.823 -0.124 0.000 1.008 160 V HN 0.578 nan 8.190 nan 0.000 0.424 161 P HA 0.448 nan 4.420 nan 0.000 0.278 161 P C -0.382 176.827 177.300 -0.151 0.000 1.238 161 P CA -0.413 62.516 63.100 -0.285 0.000 0.794 161 P CB 0.793 32.331 31.700 -0.269 0.000 0.955 162 L N 3.025 124.190 121.223 -0.097 0.000 2.416 162 L HA 0.272 4.611 4.340 -0.001 0.000 0.272 162 L C 0.510 177.352 176.870 -0.047 0.000 1.161 162 L CA 0.132 54.921 54.840 -0.085 0.000 0.845 162 L CB -0.158 41.873 42.059 -0.048 0.000 1.119 162 L HN 0.238 nan 8.230 nan 0.000 0.464 163 I N 2.225 122.769 120.570 -0.045 0.000 2.418 163 I HA 0.163 4.332 4.170 -0.001 0.000 0.287 163 I C 0.435 176.547 176.117 -0.009 0.000 1.008 163 I CA -0.401 60.886 61.300 -0.022 0.000 1.104 163 I CB 2.073 40.059 38.000 -0.024 0.000 1.264 163 I HN 0.690 nan 8.210 nan 0.000 0.438 164 S N 5.885 121.587 115.700 0.003 0.000 2.569 164 S HA 0.064 4.533 4.470 -0.001 0.000 0.274 164 S C 1.392 176.001 174.600 0.015 0.000 1.353 164 S CA -0.330 57.877 58.200 0.012 0.000 1.023 164 S CB 0.759 63.968 63.200 0.014 0.000 0.876 164 S HN 0.836 nan 8.310 nan 0.000 0.540 165 R N 1.126 121.641 120.500 0.025 0.000 2.120 165 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 165 R C 1.407 177.728 176.300 0.035 0.000 1.123 165 R CA 1.693 57.814 56.100 0.035 0.000 0.975 165 R CB -0.607 29.723 30.300 0.051 0.000 0.866 165 R HN 0.700 nan 8.270 nan 0.000 0.446 166 E N 0.857 121.074 120.200 0.028 0.000 2.047 166 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 166 E C 2.027 178.641 176.600 0.023 0.000 0.987 166 E CA 2.024 58.440 56.400 0.026 0.000 0.799 166 E CB -0.322 29.390 29.700 0.020 0.000 0.752 166 E HN 0.285 nan 8.360 nan 0.000 0.449 167 T N 0.014 114.578 114.554 0.017 0.000 2.708 167 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 167 T C 2.009 176.718 174.700 0.014 0.000 1.037 167 T CA 1.256 63.365 62.100 0.014 0.000 1.146 167 T CB -0.622 68.251 68.868 0.008 0.000 0.865 167 T HN 0.319 nan 8.240 nan 0.000 0.435 168 c N 1.545 120.153 118.600 0.012 0.000 2.413 168 c HA -0.106 4.463 4.570 -0.001 0.000 0.276 168 c C 2.598 176.704 174.090 0.027 0.000 1.248 168 c CA 0.987 57.319 56.329 0.006 0.000 1.742 168 c CB -1.638 40.866 42.510 -0.009 0.000 2.017 168 c HN 0.621 nan 8.230 nan 0.000 0.481 169 N N -0.180 118.547 118.700 0.044 0.000 2.120 169 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 169 N C 1.926 177.466 175.510 0.049 0.000 1.024 169 N CA 1.647 54.735 53.050 0.064 0.000 0.852 169 N CB -0.103 38.423 38.487 0.065 0.000 1.003 169 N HN 0.421 nan 8.380 nan 0.000 0.424 170 S N 0.555 116.275 115.700 0.035 0.000 2.382 170 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 170 S C 1.873 176.489 174.600 0.027 0.000 1.027 170 S CA 0.731 58.948 58.200 0.028 0.000 0.991 170 S CB -0.155 63.058 63.200 0.021 0.000 0.823 170 S HN 0.237 nan 8.310 nan 0.000 0.469 171 L N 0.903 122.140 121.223 0.024 0.000 2.056 171 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 171 L C 1.475 178.363 176.870 0.030 0.000 1.078 171 L CA 0.894 55.746 54.840 0.021 0.000 0.749 171 L CB -0.400 41.666 42.059 0.011 0.000 0.901 171 L HN 0.330 nan 8.230 nan 0.000 0.433 179 D N 0.941 121.385 120.400 0.074 0.000 2.336 179 D HA 0.119 4.758 4.640 -0.001 0.000 0.228 179 D C 0.392 176.784 176.300 0.153 0.000 1.120 179 D CA 0.041 54.096 54.000 0.091 0.000 0.839 179 D CB 0.074 40.955 40.800 0.136 0.000 0.932 179 D HN 0.191 nan 8.370 nan 0.000 0.509 180 M N -0.079 119.602 119.600 0.134 0.000 2.644 180 M HA 0.493 4.972 4.480 -0.001 0.000 0.304 180 M C -1.064 175.294 176.300 0.097 0.000 1.215 180 M CA -1.148 54.236 55.300 0.140 0.000 0.871 180 M CB 3.486 36.190 32.600 0.173 0.000 1.740 180 M HN -0.179 nan 8.290 nan 0.000 0.464 181 V N 0.197 120.166 119.914 0.092 0.000 3.160 181 V HA 0.682 4.802 4.120 -0.001 0.000 0.310 181 V C -1.472 174.664 176.094 0.069 0.000 1.181 181 V CA -0.418 61.916 62.300 0.055 0.000 1.047 181 V CB 2.477 34.315 31.823 0.025 0.000 1.068 181 V HN 1.072 nan 8.190 nan 0.000 0.441 182 c N 2.256 120.871 118.600 0.026 0.000 2.505 182 c HA 0.985 5.554 4.570 -0.001 0.000 0.358 182 c C 0.176 174.259 174.090 -0.012 0.000 1.226 182 c CA -0.111 56.247 56.329 0.047 0.000 1.900 182 c CB 1.214 43.710 42.510 -0.022 0.000 2.306 182 c HN 1.197 nan 8.230 nan 0.000 0.512 183 A N 1.346 124.190 122.820 0.039 0.000 2.741 183 A HA 0.644 4.963 4.320 -0.001 0.000 0.298 183 A C 0.162 177.748 177.584 0.003 0.000 1.153 183 A CA 0.443 52.435 52.037 -0.074 0.000 0.816 183 A CB -0.256 18.549 19.000 -0.324 0.000 1.396 183 A HN 2.063 nan 8.150 nan 0.000 0.407 189 D N 0.595 120.991 120.400 -0.006 0.000 2.764 189 D HA 0.462 5.101 4.640 -0.001 0.000 0.293 189 D C -1.548 174.748 176.300 -0.007 0.000 1.287 189 D CA -0.358 53.640 54.000 -0.003 0.000 0.768 189 D CB 1.798 42.592 40.800 -0.010 0.000 1.288 189 D HN 0.471 nan 8.370 nan 0.000 0.426 190 A N 0.165 122.976 122.820 -0.015 0.000 2.316 190 A HA 0.661 4.980 4.320 -0.001 0.000 0.284 190 A C -0.025 177.536 177.584 -0.039 0.000 1.115 190 A CA -0.186 51.830 52.037 -0.036 0.000 0.812 190 A CB 0.322 19.280 19.000 -0.069 0.000 1.064 190 A HN 0.589 nan 8.150 nan 0.000 0.489 191 c N -0.281 118.307 118.600 -0.019 0.000 3.028 191 c HA 0.617 5.186 4.570 -0.001 0.000 0.338 191 c C 0.188 174.249 174.090 -0.050 0.000 1.366 191 c CA -0.581 55.743 56.329 -0.009 0.000 1.610 191 c CB 1.212 43.755 42.510 0.055 0.000 2.063 191 c HN 0.984 nan 8.230 nan 0.000 0.463 192 Q N 0.481 120.217 119.800 -0.107 0.000 2.283 192 Q HA 0.394 4.733 4.340 -0.001 0.000 0.301 192 Q C 1.053 176.882 176.000 -0.286 0.000 1.063 192 Q CA 2.066 57.746 55.803 -0.205 0.000 0.952 192 Q CB -0.185 28.371 28.738 -0.304 0.000 1.166 192 Q HN 1.374 nan 8.270 nan 0.000 0.381 193 G N 3.744 112.492 108.800 -0.088 0.000 2.234 193 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 193 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 193 G C 0.514 175.544 174.900 0.216 0.000 0.997 193 G CA 0.259 45.413 45.100 0.089 0.000 0.623 193 G HN 0.676 nan 8.290 nan 0.000 0.514 194 D N 0.922 121.377 120.400 0.092 0.000 2.346 194 D HA 0.197 4.836 4.640 -0.001 0.000 0.206 194 D C 1.384 177.716 176.300 0.052 0.000 1.001 194 D CA 0.710 54.759 54.000 0.081 0.000 0.871 194 D CB 0.147 40.951 40.800 0.008 0.000 0.943 194 D HN 0.367 nan 8.370 nan 0.000 0.518 195 S N -0.705 115.021 115.700 0.043 0.000 2.568 195 S HA 0.342 4.811 4.470 -0.001 0.000 0.282 195 S C 1.526 176.118 174.600 -0.013 0.000 1.338 195 S CA 0.697 58.919 58.200 0.036 0.000 1.045 195 S CB 1.205 64.513 63.200 0.179 0.000 0.873 195 S HN 0.451 nan 8.310 nan 0.000 0.516 196 G N 1.667 110.440 108.800 -0.045 0.000 2.268 196 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.240 196 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.240 196 G C 0.439 175.355 174.900 0.026 0.000 1.010 196 G CA -0.014 45.051 45.100 -0.057 0.000 0.618 196 G HN 1.106 nan 8.290 nan 0.000 0.516 197 G N 0.791 109.623 108.800 0.054 0.000 2.588 197 G HA2 0.639 4.598 3.960 -0.001 0.000 0.281 197 G HA3 0.639 4.598 3.960 -0.001 0.000 0.281 197 G C -2.245 172.713 174.900 0.098 0.000 1.236 197 G CA -0.377 44.774 45.100 0.086 0.000 0.969 197 G HN 0.347 nan 8.290 nan 0.000 0.504 198 P HA 0.272 nan 4.420 nan 0.000 0.288 198 P C -1.004 176.332 177.300 0.061 0.000 1.267 198 P CA -0.547 62.621 63.100 0.113 0.000 0.815 198 P CB 1.914 33.745 31.700 0.219 0.000 0.989 199 L N 2.812 124.056 121.223 0.035 0.000 2.277 199 L HA 0.358 4.698 4.340 -0.001 0.000 0.284 199 L C -0.448 176.371 176.870 -0.085 0.000 1.028 199 L CA 0.025 54.795 54.840 -0.115 0.000 0.835 199 L CB 0.580 42.418 42.059 -0.367 0.000 1.215 199 L HN 0.202 nan 8.230 nan 0.000 0.425 200 S N 4.143 119.848 115.700 0.008 0.000 2.438 200 S HA 0.529 4.998 4.470 -0.001 0.000 0.293 200 S C -0.540 174.279 174.600 0.365 0.000 1.141 200 S CA -0.512 57.827 58.200 0.231 0.000 1.080 200 S CB 0.589 64.090 63.200 0.501 0.000 0.978 200 S HN 0.695 nan 8.310 nan 0.000 0.479 201 c N 5.420 124.165 118.600 0.242 0.000 2.411 201 c HA 0.661 5.231 4.570 -0.001 0.000 0.330 201 c C -2.341 171.806 174.090 0.095 0.000 1.224 201 c CA -1.680 54.731 56.329 0.136 0.000 1.770 201 c CB 1.338 43.727 42.510 -0.202 0.000 2.297 201 c HN 0.577 nan 8.230 nan 0.000 0.507 202 P HA 0.458 nan 4.420 nan 0.000 0.285 202 P C -1.324 175.870 177.300 -0.176 0.000 1.259 202 P CA -0.003 62.717 63.100 -0.635 0.000 0.794 202 P CB 1.112 32.348 31.700 -0.775 0.000 0.940 203 V N 3.157 123.003 119.914 -0.114 0.000 2.655 203 V HA 0.166 4.286 4.120 -0.001 0.000 0.301 203 V C 0.248 176.331 176.094 -0.018 0.000 1.082 203 V CA -0.681 61.620 62.300 0.001 0.000 0.899 203 V CB 1.383 33.266 31.823 0.100 0.000 1.014 203 V HN 0.546 nan 8.190 nan 0.000 0.429 204 E N 3.224 123.391 120.200 -0.054 0.000 2.440 204 E HA -0.283 4.066 4.350 -0.001 0.000 0.246 204 E C 1.294 177.866 176.600 -0.046 0.000 1.165 204 E CA 1.367 57.743 56.400 -0.039 0.000 0.726 204 E CB -1.304 28.390 29.700 -0.009 0.000 1.271 204 E HN 1.804 nan 8.360 nan 0.000 0.397 205 G N -1.371 107.367 108.800 -0.103 0.000 2.176 205 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.253 205 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.253 205 G C 0.364 175.194 174.900 -0.117 0.000 0.979 205 G CA 0.549 45.591 45.100 -0.097 0.000 0.641 205 G HN 0.283 nan 8.290 nan 0.000 0.530 206 L N -2.044 119.087 121.223 -0.153 0.000 2.260 206 L HA 0.897 5.236 4.340 -0.001 0.000 0.265 206 L C -0.201 176.449 176.870 -0.366 0.000 1.015 206 L CA -1.523 53.238 54.840 -0.132 0.000 0.826 206 L CB 1.131 43.160 42.059 -0.051 0.000 1.373 206 L HN 0.103 nan 8.230 nan 0.000 0.450 207 W N -0.669 120.581 121.300 -0.084 0.000 2.785 207 W HA 0.582 5.233 4.660 -0.015 0.000 0.333 207 W C -1.074 175.254 176.519 -0.317 0.000 1.062 207 W CA -0.212 57.104 57.345 -0.048 0.000 1.233 207 W CB 1.185 30.659 29.460 0.023 0.000 1.413 207 W HN 0.081 nan 8.180 nan 0.000 0.489 208 Y N 2.018 122.378 120.300 0.100 0.000 2.524 208 Y HA 0.485 5.035 4.550 -0.000 0.000 0.344 208 Y C -0.257 175.577 175.900 -0.110 0.000 1.012 208 Y CA -1.370 56.729 58.100 -0.002 0.000 1.068 208 Y CB 1.672 40.241 38.460 0.183 0.000 1.249 208 Y HN 0.171 nan 8.280 nan 0.000 0.468 209 L N 2.165 123.395 121.223 0.011 0.000 2.385 209 L HA 0.260 4.599 4.340 -0.001 0.000 0.285 209 L C 0.680 177.505 176.870 -0.075 0.000 1.125 209 L CA 0.870 55.677 54.840 -0.055 0.000 0.890 209 L CB -0.201 41.830 42.059 -0.046 0.000 1.251 209 L HN 0.807 nan 8.230 nan 0.000 0.445 210 T N 2.634 117.028 114.554 -0.267 0.000 2.976 210 T HA 0.306 4.656 4.350 -0.001 0.000 0.257 210 T C 0.612 175.201 174.700 -0.185 0.000 1.051 210 T CA 0.753 62.558 62.100 -0.490 0.000 1.141 210 T CB 0.105 68.407 68.868 -0.943 0.000 0.881 210 T HN 0.691 nan 8.240 nan 0.000 0.461 211 G N -0.057 108.673 108.800 -0.118 0.000 2.690 211 G HA2 0.674 4.633 3.960 -0.001 0.000 0.291 211 G HA3 0.674 4.633 3.960 -0.001 0.000 0.291 211 G C -1.724 173.257 174.900 0.136 0.000 1.403 211 G CA -0.770 44.350 45.100 0.032 0.000 0.864 211 G HN 0.258 nan 8.290 nan 0.000 0.480 212 I N 1.010 121.698 120.570 0.195 0.000 2.406 212 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 212 I C 0.069 176.268 176.117 0.137 0.000 0.999 212 I CA -1.012 60.377 61.300 0.149 0.000 1.124 212 I CB 2.161 40.204 38.000 0.072 0.000 1.289 212 I HN 0.104 nan 8.210 nan 0.000 0.441 213 V N 5.396 125.351 119.914 0.069 0.000 2.540 213 V HA -0.037 4.083 4.120 -0.001 0.000 0.297 213 V C 0.888 176.892 176.094 -0.150 0.000 1.024 213 V CA 0.768 62.920 62.300 -0.247 0.000 1.105 213 V CB 0.921 32.645 31.823 -0.164 0.000 0.938 213 V HN 0.980 nan 8.190 nan 0.000 0.482 214 S N 5.025 120.587 115.700 -0.229 0.000 3.249 214 S HA 0.327 4.796 4.470 -0.001 0.000 0.237 214 S C -0.050 174.658 174.600 0.179 0.000 1.007 214 S CA -0.004 58.246 58.200 0.082 0.000 0.811 214 S CB 0.539 63.828 63.200 0.149 0.000 0.832 214 S HN 0.878 nan 8.310 nan 0.000 0.573 215 W N -0.153 121.064 121.300 -0.139 0.000 2.959 215 W HA 0.625 5.284 4.660 -0.000 0.000 0.358 215 W C -0.463 175.981 176.519 -0.126 0.000 1.228 215 W CA -0.533 56.732 57.345 -0.135 0.000 1.183 215 W CB 0.338 29.727 29.460 -0.118 0.000 1.467 215 W HN 0.576 nan 8.180 nan 0.000 0.578 216 G N 0.458 109.386 108.800 0.214 0.000 2.349 216 G HA2 0.321 4.280 3.960 -0.001 0.000 0.294 216 G HA3 0.321 4.280 3.960 -0.001 0.000 0.294 216 G C -1.643 173.365 174.900 0.180 0.000 1.380 216 G CA -0.716 44.413 45.100 0.049 0.000 0.811 216 G HN 0.372 nan 8.290 nan 0.000 0.519 217 D N -0.097 120.374 120.400 0.118 0.000 2.403 217 D HA 0.563 5.202 4.640 -0.001 0.000 0.278 217 D C 1.204 177.536 176.300 0.052 0.000 1.230 217 D CA 0.605 54.664 54.000 0.097 0.000 1.062 217 D CB 0.181 41.034 40.800 0.089 0.000 1.119 217 D HN 0.717 nan 8.370 nan 0.000 0.557 218 A N 0.161 123.008 122.820 0.045 0.000 2.548 218 A HA 0.180 4.499 4.320 -0.001 0.000 0.247 218 A C 0.715 178.315 177.584 0.027 0.000 1.067 218 A CA -0.377 51.683 52.037 0.038 0.000 0.757 218 A CB -0.785 18.237 19.000 0.036 0.000 0.996 218 A HN 0.629 nan 8.150 nan 0.000 0.504 219 c N 2.170 120.786 118.600 0.027 0.000 2.634 219 c HA 0.557 5.126 4.570 -0.001 0.000 0.418 219 c C 1.564 175.663 174.090 0.015 0.000 1.373 219 c CA 0.008 56.345 56.329 0.013 0.000 1.756 219 c CB -0.749 41.770 42.510 0.016 0.000 2.589 219 c HN 2.504 nan 8.230 nan 0.000 0.602 220 G N 2.034 110.837 108.800 0.005 0.000 2.179 220 G HA2 0.113 4.072 3.960 -0.001 0.000 0.260 220 G HA3 0.113 4.072 3.960 -0.001 0.000 0.260 220 G C 0.403 175.307 174.900 0.007 0.000 0.977 220 G CA 0.313 45.416 45.100 0.006 0.000 0.641 220 G HN 2.125 nan 8.290 nan 0.000 0.533 221 A N 0.797 123.623 122.820 0.010 0.000 2.498 221 A HA 0.578 4.897 4.320 -0.001 0.000 0.239 221 A C 1.134 178.723 177.584 0.008 0.000 1.068 221 A CA 0.684 52.728 52.037 0.012 0.000 0.766 221 A CB 0.090 19.101 19.000 0.017 0.000 1.003 221 A HN 1.363 nan 8.150 nan 0.000 0.497 222 R N 2.146 122.651 120.500 0.009 0.000 2.679 222 R HA 0.081 4.420 4.340 -0.001 0.000 0.268 222 R C -0.400 175.905 176.300 0.008 0.000 1.044 222 R CA 0.239 56.343 56.100 0.007 0.000 1.105 222 R CB 0.004 30.309 30.300 0.008 0.000 0.989 222 R HN 0.735 nan 8.270 nan 0.000 0.447 223 N N 0.317 119.020 118.700 0.005 0.000 2.741 223 N HA -0.154 4.585 4.740 -0.001 0.000 0.251 223 N C -0.972 174.542 175.510 0.007 0.000 1.112 223 N CA 1.193 54.247 53.050 0.007 0.000 0.750 223 N CB -0.517 37.978 38.487 0.014 0.000 1.119 223 N HN 0.690 nan 8.380 nan 0.000 0.561 224 R N -0.916 119.583 120.500 -0.002 0.000 2.638 224 R HA 0.270 4.609 4.340 -0.001 0.000 0.261 224 R C -2.596 173.679 176.300 -0.041 0.000 1.515 224 R CA -1.051 55.042 56.100 -0.011 0.000 1.623 224 R CB 1.202 31.508 30.300 0.010 0.000 1.347 224 R HN 0.111 nan 8.270 nan 0.000 0.705 225 P HA 0.074 nan 4.420 nan 0.000 0.272 225 P C 0.641 177.874 177.300 -0.112 0.000 1.230 225 P CA -0.019 63.050 63.100 -0.052 0.000 0.788 225 P CB 0.742 32.421 31.700 -0.035 0.000 0.949 226 G N 0.313 109.068 108.800 -0.075 0.000 2.491 226 G HA2 0.367 4.327 3.960 -0.001 0.000 0.238 226 G HA3 0.367 4.327 3.960 -0.001 0.000 0.238 226 G C -0.543 174.175 174.900 -0.304 0.000 1.277 226 G CA -0.276 44.689 45.100 -0.225 0.000 0.851 226 G HN 0.342 nan 8.290 nan 0.000 0.573 227 V N 1.733 121.234 119.914 -0.689 0.000 2.513 227 V HA 0.494 4.613 4.120 -0.001 0.000 0.299 227 V C -0.975 174.734 176.094 -0.641 0.000 1.035 227 V CA -0.701 61.189 62.300 -0.683 0.000 0.889 227 V CB 1.233 32.163 31.823 -1.489 0.000 0.988 227 V HN 0.619 nan 8.190 nan 0.000 0.440 228 Y N 0.560 120.729 120.300 -0.218 0.000 2.425 228 Y HA 0.493 5.043 4.550 -0.000 0.000 0.344 228 Y C 0.667 176.560 175.900 -0.011 0.000 0.969 228 Y CA -0.808 57.237 58.100 -0.092 0.000 1.052 228 Y CB 2.039 40.450 38.460 -0.082 0.000 1.215 228 Y HN 0.550 nan 8.280 nan 0.000 0.451 229 T N 4.372 119.025 114.554 0.166 0.000 2.851 229 T HA 0.294 4.643 4.350 -0.001 0.000 0.298 229 T C 0.054 174.869 174.700 0.191 0.000 0.977 229 T CA -0.365 61.840 62.100 0.175 0.000 1.126 229 T CB 0.066 68.997 68.868 0.106 0.000 0.916 229 T HN 0.353 nan 8.240 nan 0.000 0.529 230 L N 3.176 124.522 121.223 0.205 0.000 2.369 230 L HA 0.253 4.592 4.340 -0.001 0.000 0.279 230 L C 1.677 178.685 176.870 0.229 0.000 1.108 230 L CA -0.584 54.358 54.840 0.169 0.000 0.852 230 L CB 0.607 42.744 42.059 0.131 0.000 1.169 230 L HN 0.854 nan 8.230 nan 0.000 0.452 231 A N 2.350 125.283 122.820 0.188 0.000 1.978 231 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 231 A C 2.337 180.048 177.584 0.213 0.000 1.170 231 A CA 1.917 54.088 52.037 0.224 0.000 0.636 231 A CB -0.460 18.637 19.000 0.162 0.000 0.810 231 A HN 0.858 nan 8.150 nan 0.000 0.448 232 S N -0.460 115.342 115.700 0.169 0.000 2.399 232 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 232 S C 1.874 176.485 174.600 0.018 0.000 1.022 232 S CA 1.563 59.830 58.200 0.111 0.000 0.983 232 S CB -0.705 62.564 63.200 0.114 0.000 0.803 232 S HN 0.418 nan 8.310 nan 0.000 0.480 233 S N 0.389 116.062 115.700 -0.045 0.000 2.469 233 S HA 0.069 4.538 4.470 -0.001 0.000 0.238 233 S C 0.473 174.628 174.600 -0.741 0.000 0.998 233 S CA 0.814 58.801 58.200 -0.355 0.000 0.957 233 S CB -0.342 62.601 63.200 -0.429 0.000 0.764 233 S HN 0.766 nan 8.310 nan 0.000 0.514 234 Y N -0.438 119.905 120.300 0.072 0.000 2.588 234 Y HA 0.502 5.051 4.550 -0.002 0.000 0.247 234 Y C 1.799 177.835 175.900 0.227 0.000 1.157 234 Y CA -0.425 57.769 58.100 0.156 0.000 1.215 234 Y CB -0.394 38.166 38.460 0.167 0.000 1.245 234 Y HN 0.176 nan 8.280 nan 0.000 0.534 235 A N -0.194 122.737 122.820 0.186 0.000 1.883 235 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 235 A C 2.464 180.129 177.584 0.136 0.000 1.186 235 A CA 2.347 54.474 52.037 0.150 0.000 0.624 235 A CB -0.920 18.135 19.000 0.090 0.000 0.822 235 A HN 0.349 nan 8.150 nan 0.000 0.444 236 S N -2.071 113.706 115.700 0.128 0.000 2.356 236 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 236 S C 1.694 176.398 174.600 0.174 0.000 1.032 236 S CA 1.680 59.949 58.200 0.116 0.000 1.005 236 S CB -0.491 62.767 63.200 0.096 0.000 0.867 236 S HN 0.748 nan 8.310 nan 0.000 0.449 237 W N 1.681 123.034 121.300 0.087 0.000 2.381 237 W HA 0.036 4.694 4.660 -0.002 0.000 0.301 237 W C 1.781 178.344 176.519 0.074 0.000 1.205 237 W CA 1.253 58.674 57.345 0.126 0.000 1.285 237 W CB -0.491 29.145 29.460 0.294 0.000 1.133 237 W HN 0.295 nan 8.180 nan 0.000 0.521 238 I N 0.311 120.951 120.570 0.117 0.000 2.179 238 I HA -0.348 3.821 4.170 -0.001 0.000 0.242 238 I C 2.663 178.622 176.117 -0.263 0.000 1.088 238 I CA 1.989 63.184 61.300 -0.176 0.000 1.357 238 I CB -0.706 37.329 38.000 0.058 0.000 1.051 238 I HN 0.114 nan 8.210 nan 0.000 0.409 239 Q N 0.134 119.864 119.800 -0.117 0.000 2.079 239 Q HA -0.227 4.112 4.340 -0.001 0.000 0.200 239 Q C 2.333 178.227 176.000 -0.177 0.000 0.974 239 Q CA 2.063 57.788 55.803 -0.131 0.000 0.840 239 Q CB -0.041 28.668 28.738 -0.050 0.000 0.898 239 Q HN 0.391 nan 8.270 nan 0.000 0.430 240 S N -0.212 115.395 115.700 -0.156 0.000 2.356 240 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 240 S C 1.827 176.270 174.600 -0.262 0.000 1.032 240 S CA 1.154 59.259 58.200 -0.158 0.000 1.005 240 S CB -0.090 63.059 63.200 -0.086 0.000 0.867 240 S HN 0.271 nan 8.310 nan 0.000 0.449 241 K N 0.890 121.023 120.400 -0.445 0.000 2.009 241 K HA -0.009 4.310 4.320 -0.001 0.000 0.210 241 K C 2.215 178.507 176.600 -0.514 0.000 1.049 241 K CA 1.389 57.356 56.287 -0.533 0.000 0.929 241 K CB -1.239 30.732 32.500 -0.883 0.000 0.714 241 K HN 0.388 nan 8.250 nan 0.000 0.440 242 V N 1.342 120.874 119.914 -0.637 0.000 2.453 242 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 242 V C 2.255 178.116 176.094 -0.388 0.000 1.048 242 V CA 1.918 63.763 62.300 -0.759 0.000 1.049 242 V CB -0.733 30.530 31.823 -0.933 0.000 0.672 242 V HN 0.348 nan 8.190 nan 0.000 0.457 243 T N -0.497 113.895 114.554 -0.271 0.000 2.746 243 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 243 T C 1.875 176.509 174.700 -0.110 0.000 1.039 243 T CA 1.797 63.806 62.100 -0.152 0.000 1.142 243 T CB -0.142 68.657 68.868 -0.114 0.000 0.866 243 T HN 0.605 nan 8.240 nan 0.000 0.444 244 E N 0.432 120.559 120.200 -0.122 0.000 2.072 244 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 244 E C 2.075 178.648 176.600 -0.045 0.000 0.985 244 E CA 0.757 57.114 56.400 -0.073 0.000 0.801 244 E CB -0.081 29.575 29.700 -0.074 0.000 0.750 244 E HN 0.427 nan 8.360 nan 0.000 0.452 245 L N -0.476 120.710 121.223 -0.062 0.000 2.162 245 L HA 0.018 4.357 4.340 -0.001 0.000 0.205 245 L C 1.518 178.451 176.870 0.105 0.000 1.086 245 L CA 0.645 55.510 54.840 0.042 0.000 0.778 245 L CB 0.251 42.379 42.059 0.115 0.000 0.928 245 L HN 0.103 nan 8.230 nan 0.000 0.446 246 Q N 0.675 120.516 119.800 0.068 0.000 3.825 246 Q HA 0.230 4.569 4.340 -0.001 0.000 0.218 246 Q C -2.494 173.535 176.000 0.048 0.000 0.882 246 Q CA -1.509 54.372 55.803 0.129 0.000 0.766 246 Q CB 1.325 30.277 28.738 0.356 0.000 1.497 246 Q HN -0.030 nan 8.270 nan 0.000 0.428 247 P HA -0.021 nan 4.420 nan 0.000 0.267 247 P C -0.771 176.541 177.300 0.020 0.000 1.200 247 P CA -0.096 63.003 63.100 -0.001 0.000 0.772 247 P CB 0.649 32.347 31.700 -0.003 0.000 0.855 248 R N 1.932 122.440 120.500 0.014 0.000 2.248 248 R HA 0.410 4.749 4.340 -0.001 0.000 0.328 248 R C 0.365 176.676 176.300 0.018 0.000 1.067 248 R CA -0.357 55.758 56.100 0.025 0.000 0.924 248 R CB -0.332 29.984 30.300 0.027 0.000 1.013 248 R HN 0.441 nan 8.270 nan 0.000 0.454 249 V N 0.000 119.926 119.914 0.019 0.000 2.409 249 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 249 V CA 0.000 62.309 62.300 0.014 0.000 1.235 249 V CB 0.000 31.831 31.823 0.014 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556