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 2j28_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.091 176.094 -0.006 0.000 1.182 3 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 K N -0.579 119.816 120.400 -0.008 0.000 2.353 4 K HA 0.256 4.580 4.320 0.007 0.000 0.168 4 K C 0.145 176.741 176.600 -0.006 0.000 1.921 4 K CA 0.360 56.644 56.287 -0.007 0.000 1.081 4 K CB 0.266 32.761 32.500 -0.008 0.000 1.821 4 K HN 0.684 nan 8.250 nan 0.000 0.527 5 C N 1.321 120.616 119.300 -0.009 0.000 2.768 5 C HA 0.616 5.080 4.460 0.007 0.000 0.411 5 C C -0.448 174.539 174.990 -0.004 0.000 1.793 5 C CA -1.225 57.789 59.018 -0.007 0.000 1.747 5 C CB 0.979 28.712 27.740 -0.012 0.000 2.128 5 C HN 0.080 nan 8.230 nan 0.000 0.472 6 K N 2.042 122.441 120.400 -0.000 0.000 2.249 6 K HA 0.469 4.794 4.320 0.007 0.000 0.280 6 K C -1.746 174.857 176.600 0.005 0.000 1.033 6 K CA -0.332 55.958 56.287 0.006 0.000 0.946 6 K CB 0.514 33.021 32.500 0.012 0.000 1.005 6 K HN 0.670 nan 8.250 nan 0.000 0.469 7 P HA 0.311 nan 4.420 nan 0.000 0.346 7 P C -0.761 176.542 177.300 0.006 0.000 1.263 7 P CA -0.499 62.608 63.100 0.011 0.000 0.777 7 P CB 0.335 32.048 31.700 0.022 0.000 1.541 8 T N 0.546 115.105 114.554 0.009 0.000 2.737 8 T HA 0.244 4.598 4.350 0.007 0.000 0.296 8 T C 0.469 175.174 174.700 0.008 0.000 0.922 8 T CA -0.110 61.994 62.100 0.008 0.000 1.079 8 T CB -0.136 68.737 68.868 0.009 0.000 0.892 8 T HN 0.398 nan 8.240 nan 0.000 0.514 9 S N 4.871 120.575 115.700 0.006 0.000 2.439 9 S HA 0.343 4.817 4.470 0.007 0.000 0.282 9 S C -2.128 172.478 174.600 0.010 0.000 1.170 9 S CA -1.504 56.700 58.200 0.007 0.000 1.054 9 S CB -0.187 63.015 63.200 0.004 0.000 0.956 9 S HN 0.357 nan 8.310 nan 0.000 0.490 10 P HA 0.102 nan 4.420 nan 0.000 0.269 10 P C 0.729 178.036 177.300 0.013 0.000 1.200 10 P CA 0.224 63.330 63.100 0.010 0.000 0.779 10 P CB 0.334 32.038 31.700 0.007 0.000 0.841 11 G N 1.026 109.836 108.800 0.016 0.000 3.324 11 G HA2 0.038 4.002 3.960 0.007 0.000 0.251 11 G HA3 0.038 4.002 3.960 0.007 0.000 0.251 11 G C -0.101 174.811 174.900 0.021 0.000 1.072 11 G CA -0.144 44.972 45.100 0.028 0.000 0.787 11 G HN 0.451 nan 8.290 nan 0.000 0.537 12 R N -0.215 120.282 120.500 -0.006 0.000 1.972 12 R HA -0.161 4.184 4.340 0.007 0.000 0.357 12 R C -0.083 176.188 176.300 -0.047 0.000 1.200 12 R CA 0.142 56.214 56.100 -0.047 0.000 1.089 12 R CB -0.597 29.646 30.300 -0.095 0.000 3.139 12 R HN 0.483 nan 8.270 nan 0.000 0.492 13 R N 4.300 124.788 120.500 -0.020 0.000 2.435 13 R HA 0.031 4.375 4.340 0.007 0.000 0.325 13 R C 0.090 176.397 176.300 0.012 0.000 1.149 13 R CA 0.084 56.196 56.100 0.019 0.000 0.995 13 R CB 0.029 30.340 30.300 0.019 0.000 1.008 13 R HN 0.310 nan 8.270 nan 0.000 0.470 14 H N 3.332 122.405 119.070 0.005 0.000 3.237 14 H HA -0.069 4.491 4.556 0.007 0.000 0.270 14 H C 0.467 175.797 175.328 0.003 0.000 0.900 14 H CA 0.865 56.916 56.048 0.004 0.000 1.415 14 H CB 0.873 30.637 29.762 0.004 0.000 1.484 14 H HN 0.397 nan 8.280 nan 0.000 0.540 15 V N 4.386 124.340 119.914 0.068 0.000 3.432 15 V HA 0.010 4.135 4.120 0.007 0.000 0.290 15 V C 0.373 176.489 176.094 0.036 0.000 1.591 15 V CA 0.131 62.459 62.300 0.047 0.000 1.069 15 V CB 0.648 32.483 31.823 0.021 0.000 0.892 15 V HN 0.472 nan 8.190 nan 0.000 0.436 16 V N 0.361 120.295 119.914 0.034 0.000 3.537 16 V HA 0.382 4.507 4.120 0.007 0.000 0.315 16 V C 0.114 176.235 176.094 0.045 0.000 1.541 16 V CA 0.075 62.390 62.300 0.025 0.000 1.160 16 V CB 0.260 32.082 31.823 -0.002 0.000 0.998 16 V HN 0.607 nan 8.190 nan 0.000 0.473 17 K N 0.522 120.993 120.400 0.117 0.000 3.729 17 K HA -0.102 4.222 4.320 0.007 0.000 0.292 17 K C -0.616 176.026 176.600 0.071 0.000 1.118 17 K CA 0.720 57.130 56.287 0.205 0.000 0.885 17 K CB -1.418 31.148 32.500 0.110 0.000 1.391 17 K HN 0.708 nan 8.250 nan 0.000 0.448 18 V N -2.413 117.374 119.914 -0.212 0.000 2.686 18 V HA 0.825 4.950 4.120 0.007 0.000 0.306 18 V C 0.145 175.757 176.094 -0.803 0.000 1.065 18 V CA -1.038 61.048 62.300 -0.357 0.000 0.894 18 V CB 2.258 33.939 31.823 -0.236 0.000 1.004 18 V HN 0.039 nan 8.190 nan 0.000 0.424 19 V N 3.760 123.501 119.914 -0.289 0.000 2.850 19 V HA 0.464 4.588 4.120 0.007 0.000 0.315 19 V C 0.408 176.458 176.094 -0.073 0.000 1.064 19 V CA -0.609 61.620 62.300 -0.119 0.000 0.979 19 V CB 1.958 33.830 31.823 0.081 0.000 1.039 19 V HN 1.250 nan 8.190 nan 0.000 0.452 20 N N 4.664 123.355 118.700 -0.015 0.000 2.283 20 N HA 0.017 4.761 4.740 0.007 0.000 0.236 20 N C -1.999 173.512 175.510 0.002 0.000 1.252 20 N CA -0.472 52.575 53.050 -0.004 0.000 0.856 20 N CB 0.151 38.650 38.487 0.019 0.000 1.099 20 N HN 0.347 nan 8.380 nan 0.000 0.444 21 P HA 0.184 nan 4.420 nan 0.000 0.204 21 P C -0.898 176.417 177.300 0.025 0.000 1.079 21 P CA 0.521 63.629 63.100 0.013 0.000 0.961 21 P CB 0.357 32.060 31.700 0.006 0.000 0.785 22 E N -0.505 119.709 120.200 0.023 0.000 6.122 22 E HA -0.036 4.318 4.350 0.007 0.000 0.189 22 E C -0.736 175.883 176.600 0.031 0.000 1.091 22 E CA -0.019 56.397 56.400 0.027 0.000 1.400 22 E CB -1.983 27.740 29.700 0.039 0.000 0.966 22 E HN 0.164 nan 8.360 nan 0.000 0.345 23 L N 0.234 121.475 121.223 0.030 0.000 2.416 23 L HA 0.782 5.126 4.340 0.007 0.000 0.262 23 L C 1.231 178.142 176.870 0.069 0.000 1.093 23 L CA -0.261 54.611 54.840 0.053 0.000 0.801 23 L CB 0.804 42.890 42.059 0.046 0.000 1.191 23 L HN 0.359 nan 8.230 nan 0.000 0.459 24 H N 0.133 119.239 119.070 0.060 0.000 2.415 24 H HA 0.391 4.952 4.556 0.007 0.000 0.320 24 H C 0.676 176.037 175.328 0.055 0.000 1.253 24 H CA 1.081 57.175 56.048 0.076 0.000 1.883 24 H CB 0.823 30.642 29.762 0.095 0.000 1.527 24 H HN 0.741 nan 8.280 nan 0.000 0.633 25 K N -1.628 118.935 120.400 0.270 0.000 3.130 25 K HA 0.282 4.607 4.320 0.007 0.000 0.201 25 K C -0.341 176.292 176.600 0.054 0.000 1.981 25 K CA 0.802 57.165 56.287 0.127 0.000 1.473 25 K CB 1.003 33.567 32.500 0.107 0.000 2.283 25 K HN 0.657 nan 8.250 nan 0.000 0.609 26 G N 0.142 108.949 108.800 0.013 0.000 2.316 26 G HA2 0.403 4.367 3.960 0.007 0.000 0.296 26 G HA3 0.403 4.367 3.960 0.007 0.000 0.296 26 G C -1.578 173.303 174.900 -0.031 0.000 1.399 26 G CA -0.553 44.548 45.100 0.000 0.000 0.833 26 G HN -0.062 nan 8.290 nan 0.000 0.565 27 K N 0.179 120.590 120.400 0.018 0.000 2.895 27 K HA 0.360 4.685 4.320 0.007 0.000 0.200 27 K C -2.443 174.178 176.600 0.035 0.000 1.133 27 K CA -1.127 55.196 56.287 0.059 0.000 1.060 27 K CB 1.660 34.272 32.500 0.187 0.000 0.735 27 K HN 0.228 nan 8.250 nan 0.000 0.451 28 P HA -0.210 nan 4.420 nan 0.000 0.025 28 P C -1.525 175.578 177.300 -0.328 0.000 0.500 28 P CA 1.383 64.375 63.100 -0.180 0.000 1.034 28 P CB -0.644 30.919 31.700 -0.229 0.000 1.864 29 F N -4.149 115.812 119.950 0.018 0.000 2.556 29 F HA 0.281 4.812 4.527 0.007 0.000 0.271 29 F C 0.324 176.143 175.800 0.032 0.000 0.859 29 F CA -1.386 56.629 58.000 0.025 0.000 0.993 29 F CB -1.067 37.955 39.000 0.036 0.000 1.336 29 F HN -0.078 nan 8.300 nan 0.000 0.672 30 A N 1.383 124.323 122.820 0.199 0.000 2.119 30 A HA 0.440 4.764 4.320 0.007 0.000 0.217 30 A C -1.810 175.798 177.584 0.039 0.000 1.153 30 A CA 1.186 53.274 52.037 0.085 0.000 0.692 30 A CB -0.990 18.023 19.000 0.021 0.000 0.799 30 A HN 0.566 nan 8.150 nan 0.000 0.458 31 P HA 0.478 nan 4.420 nan 0.000 0.308 31 P C 0.190 177.403 177.300 -0.145 0.000 1.694 31 P CA -0.686 62.371 63.100 -0.073 0.000 1.342 31 P CB 1.273 32.917 31.700 -0.093 0.000 1.227 32 L N 1.567 122.780 121.223 -0.017 0.000 5.747 32 L HA -0.295 4.049 4.340 0.007 0.000 0.053 32 L C -0.193 176.590 176.870 -0.145 0.000 2.145 32 L CA 1.260 56.138 54.840 0.063 0.000 1.809 32 L CB -1.667 40.584 42.059 0.320 0.000 2.595 32 L HN 0.471 nan 8.230 nan 0.000 0.922 33 L N -1.966 119.264 121.223 0.013 0.000 2.550 33 L HA 0.155 4.499 4.340 0.007 0.000 0.272 33 L C -0.083 176.806 176.870 0.031 0.000 0.756 33 L CA 0.276 55.101 54.840 -0.026 0.000 1.163 33 L CB 0.763 42.792 42.059 -0.049 0.000 1.645 33 L HN 0.933 nan 8.230 nan 0.000 0.349 34 E N -0.161 120.058 120.200 0.032 0.000 2.481 34 E HA 0.148 4.502 4.350 0.007 0.000 0.198 34 E C -0.341 176.290 176.600 0.051 0.000 1.027 34 E CA 0.235 56.657 56.400 0.035 0.000 0.900 34 E CB 0.063 29.774 29.700 0.018 0.000 0.993 34 E HN 0.231 nan 8.360 nan 0.000 0.482 35 K N 2.412 122.863 120.400 0.084 0.000 2.360 35 K HA 0.276 4.600 4.320 0.007 0.000 0.235 35 K C -0.881 175.769 176.600 0.083 0.000 1.077 35 K CA -0.513 55.825 56.287 0.084 0.000 1.035 35 K CB -0.014 32.545 32.500 0.099 0.000 1.623 35 K HN 0.196 nan 8.250 nan 0.000 0.462 36 N N -0.774 117.957 118.700 0.052 0.000 2.555 36 N HA 0.178 4.922 4.740 0.007 0.000 0.265 36 N C -1.039 174.489 175.510 0.031 0.000 1.135 36 N CA -0.666 52.398 53.050 0.025 0.000 0.925 36 N CB 1.281 39.800 38.487 0.053 0.000 1.662 36 N HN -0.060 nan 8.380 nan 0.000 0.489 37 S N 0.308 116.017 115.700 0.016 0.000 2.719 37 S HA 0.368 4.843 4.470 0.007 0.000 0.285 37 S C 1.306 175.926 174.600 0.033 0.000 1.137 37 S CA -0.442 57.770 58.200 0.021 0.000 1.012 37 S CB 1.261 64.467 63.200 0.010 0.000 1.134 37 S HN 0.770 nan 8.310 nan 0.000 0.544 38 K N 0.518 120.934 120.400 0.027 0.000 2.168 38 K HA 0.227 4.552 4.320 0.007 0.000 0.201 38 K C 0.078 176.695 176.600 0.028 0.000 1.049 38 K CA 0.862 57.168 56.287 0.032 0.000 0.974 38 K CB -0.431 32.083 32.500 0.023 0.000 0.792 38 K HN 0.728 nan 8.250 nan 0.000 0.463 39 S N -0.312 115.398 115.700 0.017 0.000 3.312 39 S HA -0.084 4.391 4.470 0.007 0.000 0.667 39 S C 0.362 174.969 174.600 0.011 0.000 0.777 39 S CA -0.281 57.926 58.200 0.011 0.000 1.365 39 S CB -2.054 61.151 63.200 0.008 0.000 1.146 39 S HN 0.817 nan 8.310 nan 0.000 0.726 40 G N 2.538 111.342 108.800 0.006 0.000 2.716 40 G HA2 0.601 4.566 3.960 0.007 0.000 0.251 40 G HA3 0.601 4.566 3.960 0.007 0.000 0.251 40 G C 0.524 175.423 174.900 -0.001 0.000 1.224 40 G CA -0.391 44.711 45.100 0.005 0.000 0.891 40 G HN 2.039 nan 8.290 nan 0.000 0.561 41 G N -0.020 108.777 108.800 -0.006 0.000 2.704 41 G HA2 0.565 4.530 3.960 0.007 0.000 0.279 41 G HA3 0.565 4.530 3.960 0.007 0.000 0.279 41 G C -0.475 174.406 174.900 -0.031 0.000 1.510 41 G CA -0.550 44.538 45.100 -0.018 0.000 1.144 41 G HN 0.505 nan 8.290 nan 0.000 0.564 42 R N 0.741 121.221 120.500 -0.033 0.000 2.950 42 R HA 0.526 4.871 4.340 0.007 0.000 0.253 42 R C -1.098 175.177 176.300 -0.042 0.000 1.168 42 R CA -0.972 55.106 56.100 -0.037 0.000 1.014 42 R CB 2.176 32.462 30.300 -0.024 0.000 1.228 42 R HN 0.471 nan 8.270 nan 0.000 0.487 43 N N 1.193 119.871 118.700 -0.037 0.000 2.651 43 N HA 0.192 4.937 4.740 0.007 0.000 0.277 43 N C -1.790 173.711 175.510 -0.016 0.000 1.787 43 N CA -0.150 52.882 53.050 -0.031 0.000 0.818 43 N CB 0.024 38.487 38.487 -0.040 0.000 1.316 43 N HN 0.518 nan 8.380 nan 0.000 0.503 44 N N -0.338 118.353 118.700 -0.015 0.000 2.710 44 N HA 0.283 5.027 4.740 0.007 0.000 0.257 44 N C -1.348 174.155 175.510 -0.013 0.000 1.327 44 N CA -0.667 52.377 53.050 -0.011 0.000 0.861 44 N CB 0.945 39.425 38.487 -0.010 0.000 1.532 44 N HN 0.331 nan 8.380 nan 0.000 0.499 45 N N -0.186 118.507 118.700 -0.013 0.000 2.806 45 N HA 0.345 5.089 4.740 0.007 0.000 0.315 45 N C 0.145 175.647 175.510 -0.013 0.000 1.738 45 N CA -0.432 52.610 53.050 -0.014 0.000 0.993 45 N CB 0.686 39.163 38.487 -0.017 0.000 1.324 45 N HN 0.719 nan 8.380 nan 0.000 0.493 46 G N 0.610 109.403 108.800 -0.012 0.000 2.366 46 G HA2 -0.304 3.660 3.960 0.007 0.000 0.299 46 G HA3 -0.304 3.660 3.960 0.007 0.000 0.299 46 G C 0.268 175.162 174.900 -0.010 0.000 1.020 46 G CA 0.640 45.734 45.100 -0.010 0.000 1.026 46 G HN 0.643 nan 8.290 nan 0.000 0.512 47 R N -1.937 118.556 120.500 -0.010 0.000 3.977 47 R HA 0.059 4.404 4.340 0.007 0.000 0.093 47 R C 0.498 176.792 176.300 -0.011 0.000 0.611 47 R CA 0.178 56.272 56.100 -0.011 0.000 0.434 47 R CB -0.420 29.871 30.300 -0.014 0.000 1.155 47 R HN 0.246 nan 8.270 nan 0.000 0.329 48 I N 1.858 122.420 120.570 -0.014 0.000 3.468 48 I HA 0.185 4.359 4.170 0.007 0.000 0.299 48 I C 1.870 177.980 176.117 -0.011 0.000 1.141 48 I CA 0.149 61.440 61.300 -0.014 0.000 0.950 48 I CB 0.110 38.098 38.000 -0.020 0.000 1.522 48 I HN 0.592 nan 8.210 nan 0.000 0.699 49 T N 0.930 115.479 114.554 -0.008 0.000 2.458 49 T HA -0.102 4.252 4.350 0.007 0.000 0.220 49 T C 0.351 175.056 174.700 0.008 0.000 1.428 49 T CA 1.197 63.299 62.100 0.004 0.000 1.487 49 T CB -0.412 68.462 68.868 0.010 0.000 0.919 49 T HN 0.779 nan 8.240 nan 0.000 0.379 50 T N 0.679 115.244 114.554 0.017 0.000 0.541 50 T HA -0.007 4.347 4.350 0.007 0.000 0.774 50 T C -0.219 174.515 174.700 0.057 0.000 0.992 50 T CA 0.168 62.282 62.100 0.023 0.000 4.077 50 T CB -0.382 68.485 68.868 -0.003 0.000 2.303 50 T HN 1.130 nan 8.240 nan 0.000 0.398 51 R N 0.428 120.969 120.500 0.069 0.000 3.266 51 R HA -0.228 4.117 4.340 0.007 0.000 0.245 51 R C 0.339 176.671 176.300 0.054 0.000 0.941 51 R CA 1.770 57.898 56.100 0.047 0.000 0.638 51 R CB -2.488 27.810 30.300 -0.004 0.000 1.019 51 R HN 1.143 nan 8.270 nan 0.000 0.462 52 H N 0.709 119.770 119.070 -0.015 0.000 3.115 52 H HA 0.255 4.815 4.556 0.007 0.000 0.324 52 H C 0.629 175.956 175.328 -0.001 0.000 1.007 52 H CA 0.473 56.518 56.048 -0.006 0.000 1.385 52 H CB 0.306 30.072 29.762 0.006 0.000 1.351 52 H HN 0.441 nan 8.280 nan 0.000 0.592 53 I N 1.080 121.651 120.570 0.001 0.000 7.056 53 I HA -0.020 4.155 4.170 0.007 0.000 0.177 53 I C 0.273 176.339 176.117 -0.084 0.000 1.834 53 I CA 1.166 62.430 61.300 -0.060 0.000 2.037 53 I CB -0.900 37.026 38.000 -0.124 0.000 3.588 53 I HN 1.257 nan 8.210 nan 0.000 0.169 54 G N 3.586 112.321 108.800 -0.109 0.000 2.046 54 G HA2 0.588 4.552 3.960 0.007 0.000 0.180 54 G HA3 0.588 4.552 3.960 0.007 0.000 0.180 54 G C -0.124 174.666 174.900 -0.183 0.000 1.990 54 G CA -0.245 44.770 45.100 -0.141 0.000 0.997 54 G HN 1.315 nan 8.290 nan 0.000 0.592 55 G N 0.205 108.824 108.800 -0.301 0.000 2.553 55 G HA2 0.702 4.667 3.960 0.007 0.000 0.190 55 G HA3 0.702 4.667 3.960 0.007 0.000 0.190 55 G C 1.401 176.029 174.900 -0.453 0.000 1.217 55 G CA 1.625 46.510 45.100 -0.358 0.000 0.654 55 G HN 2.241 nan 8.290 nan 0.000 0.727 56 G N -0.048 108.348 108.800 -0.673 0.000 2.549 56 G HA2 -0.126 3.839 3.960 0.007 0.000 0.338 56 G HA3 -0.126 3.839 3.960 0.007 0.000 0.338 56 G C -0.068 174.624 174.900 -0.347 0.000 1.342 56 G CA 0.898 45.661 45.100 -0.562 0.000 0.935 56 G HN 1.092 nan 8.290 nan 0.000 0.534 57 H N -1.003 117.981 119.070 -0.143 0.000 2.950 57 H HA 0.461 5.021 4.556 0.007 0.000 0.307 57 H C -0.227 175.087 175.328 -0.025 0.000 1.403 57 H CA -0.243 55.772 56.048 -0.055 0.000 1.145 57 H CB 1.551 31.310 29.762 -0.005 0.000 1.844 57 H HN 1.276 nan 8.280 nan 0.000 0.515 58 K N 1.490 122.030 120.400 0.233 0.000 6.958 58 K HA -0.212 4.112 4.320 0.007 0.000 0.740 58 K C -1.042 175.604 176.600 0.077 0.000 2.386 58 K CA 0.894 57.241 56.287 0.100 0.000 1.731 58 K CB -0.434 32.096 32.500 0.050 0.000 1.907 58 K HN 0.587 nan 8.250 nan 0.000 0.304 59 Q N 2.284 122.123 119.800 0.065 0.000 2.078 59 Q HA 0.570 4.915 4.340 0.007 0.000 0.183 59 Q C 0.984 177.031 176.000 0.077 0.000 0.636 59 Q CA 0.224 56.064 55.803 0.063 0.000 0.587 59 Q CB -0.725 28.039 28.738 0.044 0.000 2.225 59 Q HN 1.431 nan 8.270 nan 0.000 0.274 60 A N 0.747 123.607 122.820 0.068 0.000 6.182 60 A HA -0.278 4.047 4.320 0.007 0.000 0.285 60 A C -0.300 177.387 177.584 0.170 0.000 1.979 60 A CA 1.046 53.132 52.037 0.082 0.000 0.740 60 A CB -1.961 17.070 19.000 0.052 0.000 1.172 60 A HN 0.894 nan 8.150 nan 0.000 0.388 61 Y N -1.027 119.261 120.300 -0.019 0.000 2.903 61 Y HA -0.135 4.419 4.550 0.007 0.000 0.119 61 Y C 1.146 177.010 175.900 -0.060 0.000 1.882 61 Y CA 1.115 59.192 58.100 -0.039 0.000 1.019 61 Y CB -0.875 37.572 38.460 -0.022 0.000 1.646 61 Y HN 0.816 nan 8.280 nan 0.000 0.329 62 R N 3.146 123.641 120.500 -0.009 0.000 2.046 62 R HA 0.256 4.600 4.340 0.007 0.000 0.223 62 R C 0.913 177.063 176.300 -0.250 0.000 1.179 62 R CA 1.706 57.747 56.100 -0.097 0.000 0.952 62 R CB -0.236 30.038 30.300 -0.043 0.000 0.843 62 R HN 0.794 nan 8.270 nan 0.000 0.439 63 I N -0.981 119.427 120.570 -0.270 0.000 9.216 63 I HA -0.342 3.832 4.170 0.007 0.000 0.126 63 I C 0.107 176.055 176.117 -0.283 0.000 1.867 63 I CA 0.722 61.776 61.300 -0.410 0.000 2.042 63 I CB -0.702 36.805 38.000 -0.822 0.000 3.973 63 I HN 0.220 nan 8.210 nan 0.000 0.171 64 V N -1.721 118.042 119.914 -0.252 0.000 3.784 64 V HA 0.608 4.732 4.120 0.007 0.000 0.316 64 V C -0.199 175.733 176.094 -0.269 0.000 1.660 64 V CA 0.172 62.354 62.300 -0.196 0.000 0.907 64 V CB 0.903 32.688 31.823 -0.063 0.000 1.022 64 V HN 1.307 nan 8.190 nan 0.000 0.480 65 D N -0.604 119.687 120.400 -0.181 0.000 10.532 65 D HA -0.154 4.490 4.640 0.007 0.000 0.323 65 D C -1.640 174.409 176.300 -0.418 0.000 3.008 65 D CA 1.042 54.949 54.000 -0.155 0.000 2.668 65 D CB -0.361 40.408 40.800 -0.052 0.000 1.147 65 D HN 0.496 nan 8.370 nan 0.000 0.894 66 F N 2.018 121.974 119.950 0.011 0.000 3.585 66 F HA 0.361 4.893 4.527 0.007 0.000 0.307 66 F C 1.666 177.468 175.800 0.003 0.000 1.405 66 F CA 0.180 58.179 58.000 -0.003 0.000 0.986 66 F CB -0.193 38.796 39.000 -0.019 0.000 1.695 66 F HN 0.477 nan 8.300 nan 0.000 0.470 67 K N 0.456 121.014 120.400 0.264 0.000 10.999 67 K HA -0.351 3.974 4.320 0.007 0.000 0.527 67 K C -0.307 176.350 176.600 0.094 0.000 0.419 67 K CA 2.225 58.586 56.287 0.124 0.000 1.889 67 K CB -0.896 31.656 32.500 0.088 0.000 0.812 67 K HN 0.555 nan 8.250 nan 0.000 1.235 68 R N -0.212 120.336 120.500 0.079 0.000 3.056 68 R HA -0.125 4.220 4.340 0.007 0.000 0.264 68 R C -0.252 176.065 176.300 0.028 0.000 1.005 68 R CA 0.658 56.795 56.100 0.062 0.000 0.665 68 R CB -2.128 28.226 30.300 0.089 0.000 1.296 68 R HN 0.515 nan 8.270 nan 0.000 0.404 69 N N 1.085 119.787 118.700 0.004 0.000 2.396 69 N HA -0.050 4.694 4.740 0.007 0.000 0.180 69 N C 0.585 176.067 175.510 -0.046 0.000 1.028 69 N CA 0.780 53.822 53.050 -0.014 0.000 0.893 69 N CB 0.182 38.660 38.487 -0.015 0.000 0.967 69 N HN 0.247 nan 8.380 nan 0.000 0.440 70 K N 1.604 121.948 120.400 -0.093 0.000 2.163 70 K HA -0.037 4.287 4.320 0.007 0.000 0.267 70 K C -0.891 175.641 176.600 -0.113 0.000 1.098 70 K CA 0.147 56.321 56.287 -0.189 0.000 1.062 70 K CB -0.122 32.109 32.500 -0.448 0.000 1.033 70 K HN 0.144 nan 8.250 nan 0.000 0.396 71 D N 1.988 122.349 120.400 -0.065 0.000 2.388 71 D HA 0.133 4.778 4.640 0.007 0.000 0.254 71 D C 0.290 176.588 176.300 -0.003 0.000 1.111 71 D CA -0.046 53.945 54.000 -0.016 0.000 0.993 71 D CB 1.104 41.898 40.800 -0.010 0.000 1.118 71 D HN 0.657 nan 8.370 nan 0.000 0.502 72 G N 0.697 109.510 108.800 0.022 0.000 2.158 72 G HA2 -0.176 3.789 3.960 0.007 0.000 0.257 72 G HA3 -0.176 3.789 3.960 0.007 0.000 0.257 72 G C 0.009 174.931 174.900 0.037 0.000 0.811 72 G CA 0.712 45.830 45.100 0.030 0.000 1.178 72 G HN 0.395 nan 8.290 nan 0.000 0.389 73 I N 0.988 121.604 120.570 0.077 0.000 2.686 73 I HA 0.154 4.328 4.170 0.007 0.000 0.280 73 I C -2.559 173.710 176.117 0.253 0.000 1.322 73 I CA -1.776 59.593 61.300 0.116 0.000 1.107 73 I CB 2.643 40.672 38.000 0.048 0.000 1.366 73 I HN -0.004 nan 8.210 nan 0.000 0.443 74 P HA 0.385 nan 4.420 nan 0.000 0.272 74 P C -0.834 176.457 177.300 -0.015 0.000 1.230 74 P CA -0.225 62.933 63.100 0.098 0.000 0.788 74 P CB 0.893 32.614 31.700 0.034 0.000 0.949 75 A N 1.247 123.931 122.820 -0.225 0.000 2.423 75 A HA 0.729 5.053 4.320 0.007 0.000 0.304 75 A C -1.262 176.172 177.584 -0.250 0.000 1.104 75 A CA -0.617 51.123 52.037 -0.495 0.000 0.757 75 A CB 1.268 19.744 19.000 -0.874 0.000 1.313 75 A HN 0.300 nan 8.150 nan 0.000 0.423 76 V N 0.863 120.639 119.914 -0.229 0.000 2.588 76 V HA 0.413 4.538 4.120 0.007 0.000 0.304 76 V C -0.460 175.553 176.094 -0.134 0.000 1.042 76 V CA -0.646 61.572 62.300 -0.137 0.000 0.877 76 V CB 1.778 33.542 31.823 -0.097 0.000 0.996 76 V HN 0.668 nan 8.190 nan 0.000 0.425 77 V N 4.117 123.972 119.914 -0.098 0.000 2.372 77 V HA 0.222 4.346 4.120 0.007 0.000 0.261 77 V C 1.296 177.346 176.094 -0.073 0.000 1.055 77 V CA -0.177 62.075 62.300 -0.079 0.000 0.930 77 V CB 0.290 32.082 31.823 -0.051 0.000 1.031 77 V HN 0.993 nan 8.190 nan 0.000 0.479 78 E N 3.288 123.446 120.200 -0.070 0.000 2.077 78 E HA -0.081 4.273 4.350 0.007 0.000 0.193 78 E C 0.894 177.405 176.600 -0.149 0.000 0.989 78 E CA 0.828 57.174 56.400 -0.090 0.000 0.800 78 E CB 0.248 29.923 29.700 -0.042 0.000 0.746 78 E HN 0.556 nan 8.360 nan 0.000 0.452 79 R N -1.192 119.246 120.500 -0.103 0.000 2.829 79 R HA 0.297 4.641 4.340 0.007 0.000 0.283 79 R C -1.545 174.772 176.300 0.028 0.000 1.013 79 R CA -0.338 55.681 56.100 -0.134 0.000 0.848 79 R CB 0.360 30.399 30.300 -0.435 0.000 1.291 79 R HN -0.070 nan 8.270 nan 0.000 0.496 80 L N 0.723 121.961 121.223 0.025 0.000 2.543 80 L HA 0.594 4.938 4.340 0.007 0.000 0.231 80 L C 0.423 177.432 176.870 0.231 0.000 1.194 80 L CA -0.180 54.718 54.840 0.096 0.000 0.823 80 L CB 0.569 42.633 42.059 0.009 0.000 1.374 80 L HN 0.631 nan 8.230 nan 0.000 0.507 81 E N -2.010 118.336 120.200 0.242 0.000 2.402 81 E HA 0.230 4.585 4.350 0.007 0.000 0.270 81 E C -1.850 174.917 176.600 0.278 0.000 1.131 81 E CA -0.736 55.860 56.400 0.326 0.000 0.884 81 E CB 1.718 31.666 29.700 0.413 0.000 1.564 81 E HN 0.228 nan 8.360 nan 0.000 0.456 82 Y N 0.933 121.324 120.300 0.152 0.000 2.418 82 Y HA 0.457 5.011 4.550 0.007 0.000 0.327 82 Y C -0.716 175.184 175.900 -0.000 0.000 1.309 82 Y CA -0.060 58.111 58.100 0.117 0.000 1.423 82 Y CB 1.197 39.778 38.460 0.202 0.000 1.423 82 Y HN 0.469 nan 8.280 nan 0.000 0.532 83 D N 1.446 121.484 120.400 -0.604 0.000 2.342 83 D HA 0.204 4.848 4.640 0.007 0.000 0.154 83 D C -2.971 173.003 176.300 -0.543 0.000 1.159 83 D CA -0.706 52.978 54.000 -0.526 0.000 1.206 83 D CB 0.770 41.297 40.800 -0.455 0.000 1.872 83 D HN 0.091 nan 8.370 nan 0.000 0.617 84 P HA 0.169 nan 4.420 nan 0.000 0.270 84 P C 0.610 177.846 177.300 -0.106 0.000 1.221 84 P CA 0.358 63.398 63.100 -0.101 0.000 0.788 84 P CB 0.444 32.216 31.700 0.120 0.000 0.904 85 N N -0.864 117.805 118.700 -0.052 0.000 2.880 85 N HA -0.288 4.457 4.740 0.007 0.000 0.226 85 N C -0.072 175.403 175.510 -0.060 0.000 0.813 85 N CA 2.049 55.072 53.050 -0.044 0.000 1.196 85 N CB -0.754 37.712 38.487 -0.035 0.000 0.976 85 N HN 0.515 nan 8.380 nan 0.000 0.621 86 R N 0.278 120.719 120.500 -0.099 0.000 2.587 86 R HA 0.458 4.802 4.340 0.007 0.000 0.283 86 R C -0.673 175.561 176.300 -0.110 0.000 1.472 86 R CA -0.172 55.880 56.100 -0.079 0.000 1.578 86 R CB 0.581 30.845 30.300 -0.060 0.000 1.130 86 R HN 0.188 nan 8.270 nan 0.000 0.602 87 S N 0.868 116.512 115.700 -0.093 0.000 2.611 87 S HA 0.334 4.808 4.470 0.007 0.000 0.317 87 S C 0.749 175.352 174.600 0.004 0.000 1.208 87 S CA -0.045 58.091 58.200 -0.108 0.000 1.217 87 S CB 0.867 64.033 63.200 -0.056 0.000 1.085 87 S HN 0.838 nan 8.310 nan 0.000 0.529 88 A N 3.328 126.141 122.820 -0.012 0.000 2.441 88 A HA 0.358 4.682 4.320 0.007 0.000 0.209 88 A C 0.358 178.020 177.584 0.130 0.000 1.645 88 A CA -0.245 51.880 52.037 0.147 0.000 1.362 88 A CB -1.195 17.868 19.000 0.106 0.000 1.035 88 A HN 0.892 nan 8.150 nan 0.000 0.487 89 N N -1.462 117.258 118.700 0.032 0.000 1.673 89 N HA -0.246 4.498 4.740 0.007 0.000 0.120 89 N C 0.423 175.937 175.510 0.007 0.000 0.843 89 N CA 1.637 54.721 53.050 0.057 0.000 0.859 89 N CB -0.613 37.989 38.487 0.192 0.000 0.883 89 N HN 0.721 nan 8.380 nan 0.000 0.676 90 I N -1.797 118.806 120.570 0.056 0.000 5.154 90 I HA 0.327 4.502 4.170 0.007 0.000 0.321 90 I C -0.829 175.355 176.117 0.111 0.000 1.120 90 I CA 0.933 62.253 61.300 0.032 0.000 1.524 90 I CB 0.282 38.249 38.000 -0.055 0.000 1.880 90 I HN 1.018 nan 8.210 nan 0.000 0.588 91 A N 0.268 123.179 122.820 0.151 0.000 2.697 91 A HA -0.153 4.171 4.320 0.007 0.000 0.677 91 A C -0.298 177.390 177.584 0.173 0.000 0.304 91 A CA 0.811 52.924 52.037 0.127 0.000 0.117 91 A CB -1.023 18.019 19.000 0.070 0.000 3.916 91 A HN 0.707 nan 8.150 nan 0.000 0.544 92 L N -0.411 120.828 121.223 0.026 0.000 2.932 92 L HA 0.701 5.045 4.340 0.007 0.000 0.168 92 L C 0.764 177.510 176.870 -0.207 0.000 1.125 92 L CA 1.635 56.356 54.840 -0.199 0.000 0.868 92 L CB 0.310 42.286 42.059 -0.138 0.000 1.496 92 L HN 2.376 nan 8.230 nan 0.000 0.519 93 V N 0.772 120.594 119.914 -0.153 0.000 3.447 93 V HA -0.118 4.006 4.120 0.007 0.000 0.494 93 V C -0.995 174.957 176.094 -0.238 0.000 0.682 93 V CA 0.532 62.703 62.300 -0.214 0.000 2.042 93 V CB -0.487 31.180 31.823 -0.259 0.000 2.480 93 V HN 0.580 nan 8.190 nan 0.000 0.505 94 L N 7.016 128.073 121.223 -0.276 0.000 2.409 94 L HA 0.779 5.124 4.340 0.007 0.000 0.272 94 L C -0.919 175.791 176.870 -0.267 0.000 0.980 94 L CA -0.174 54.553 54.840 -0.190 0.000 0.826 94 L CB 1.838 43.841 42.059 -0.093 0.000 1.268 94 L HN 0.510 nan 8.230 nan 0.000 0.407 95 Y N 3.275 123.559 120.300 -0.026 0.000 2.320 95 Y HA 0.390 4.945 4.550 0.007 0.000 0.324 95 Y C 0.569 176.461 175.900 -0.015 0.000 1.190 95 Y CA -0.508 57.581 58.100 -0.019 0.000 1.215 95 Y CB 1.207 39.656 38.460 -0.017 0.000 1.221 95 Y HN 0.417 nan 8.280 nan 0.000 0.486 96 K N 3.781 124.268 120.400 0.144 0.000 2.021 96 K HA 0.021 4.345 4.320 0.007 0.000 0.238 96 K C -0.868 175.779 176.600 0.077 0.000 1.149 96 K CA 0.422 56.756 56.287 0.079 0.000 1.105 96 K CB -0.517 32.017 32.500 0.056 0.000 1.246 96 K HN 0.869 nan 8.250 nan 0.000 0.307 97 D N -0.013 120.430 120.400 0.070 0.000 4.105 97 D HA -0.053 4.592 4.640 0.007 0.000 0.275 97 D C 0.703 177.030 176.300 0.045 0.000 0.570 97 D CA 0.208 54.237 54.000 0.047 0.000 0.729 97 D CB -1.099 39.724 40.800 0.038 0.000 1.675 97 D HN 0.475 nan 8.370 nan 0.000 0.154 98 G N 1.286 110.119 108.800 0.055 0.000 2.160 98 G HA2 -0.332 3.632 3.960 0.007 0.000 0.251 98 G HA3 -0.332 3.632 3.960 0.007 0.000 0.251 98 G C -0.105 174.826 174.900 0.052 0.000 1.008 98 G CA 0.721 45.847 45.100 0.043 0.000 0.724 98 G HN 0.700 nan 8.290 nan 0.000 0.514 99 E N -0.344 119.912 120.200 0.093 0.000 2.231 99 E HA 0.677 5.031 4.350 0.007 0.000 0.277 99 E C 0.234 176.919 176.600 0.142 0.000 0.999 99 E CA -1.007 55.450 56.400 0.095 0.000 0.827 99 E CB 0.629 30.371 29.700 0.071 0.000 1.101 99 E HN 0.283 nan 8.360 nan 0.000 0.393 100 R N 3.271 123.816 120.500 0.074 0.000 2.422 100 R HA 0.340 4.684 4.340 0.007 0.000 0.307 100 R C -0.056 176.240 176.300 -0.007 0.000 1.004 100 R CA -0.486 55.625 56.100 0.019 0.000 0.882 100 R CB 1.222 31.482 30.300 -0.066 0.000 1.164 100 R HN 0.507 nan 8.270 nan 0.000 0.489 101 R N 1.266 121.793 120.500 0.045 0.000 2.523 101 R HA 0.282 4.627 4.340 0.007 0.000 0.216 101 R C 0.218 176.456 176.300 -0.104 0.000 1.279 101 R CA -0.375 55.748 56.100 0.038 0.000 1.015 101 R CB 0.318 30.711 30.300 0.155 0.000 1.756 101 R HN 0.536 nan 8.270 nan 0.000 0.528 102 Y N -0.705 119.563 120.300 -0.053 0.000 2.435 102 Y HA 0.117 4.671 4.550 0.007 0.000 0.270 102 Y C 0.564 176.395 175.900 -0.115 0.000 1.093 102 Y CA -0.247 57.797 58.100 -0.094 0.000 1.226 102 Y CB 0.721 39.092 38.460 -0.148 0.000 1.289 102 Y HN 0.313 nan 8.280 nan 0.000 0.529 103 I N -0.206 120.373 120.570 0.015 0.000 5.126 103 I HA -0.391 3.784 4.170 0.007 0.000 0.045 103 I C -0.426 175.639 176.117 -0.086 0.000 0.754 103 I CA 0.743 62.022 61.300 -0.036 0.000 0.464 103 I CB -1.313 36.690 38.000 0.005 0.000 0.845 103 I HN 0.016 nan 8.210 nan 0.000 0.160 104 L N 0.841 122.047 121.223 -0.029 0.000 2.811 104 L HA 0.414 4.759 4.340 0.007 0.000 0.251 104 L C 0.027 176.933 176.870 0.061 0.000 0.971 104 L CA -0.237 54.591 54.840 -0.019 0.000 0.990 104 L CB 1.384 43.403 42.059 -0.067 0.000 1.320 104 L HN 0.899 nan 8.230 nan 0.000 0.473 105 A N 5.074 127.948 122.820 0.090 0.000 2.519 105 A HA 0.151 4.475 4.320 0.007 0.000 0.275 105 A C -2.086 175.609 177.584 0.185 0.000 1.082 105 A CA -0.147 51.967 52.037 0.127 0.000 0.841 105 A CB -0.576 18.502 19.000 0.130 0.000 0.984 105 A HN 0.468 nan 8.150 nan 0.000 0.531 106 P HA 0.039 nan 4.420 nan 0.000 0.224 106 P C 1.086 178.468 177.300 0.136 0.000 1.190 106 P CA 0.353 63.604 63.100 0.251 0.000 0.644 106 P CB 0.280 32.099 31.700 0.198 0.000 0.895 107 K N -0.532 119.917 120.400 0.081 0.000 2.522 107 K HA 0.386 4.710 4.320 0.007 0.000 0.258 107 K C 0.701 177.339 176.600 0.064 0.000 0.981 107 K CA -0.273 56.051 56.287 0.061 0.000 1.491 107 K CB -0.865 31.655 32.500 0.034 0.000 2.722 107 K HN 0.259 nan 8.250 nan 0.000 0.934 108 G N 1.297 110.125 108.800 0.047 0.000 2.287 108 G HA2 0.240 4.204 3.960 0.007 0.000 0.235 108 G HA3 0.240 4.204 3.960 0.007 0.000 0.235 108 G C 0.201 175.122 174.900 0.035 0.000 1.258 108 G CA 0.235 45.360 45.100 0.042 0.000 0.884 108 G HN 0.318 nan 8.290 nan 0.000 0.518 109 L N 0.568 121.809 121.223 0.029 0.000 1.612 109 L HA 0.289 4.633 4.340 0.007 0.000 0.080 109 L C 1.346 178.217 176.870 0.002 0.000 1.593 109 L CA 0.435 55.285 54.840 0.017 0.000 1.042 109 L CB -0.725 41.350 42.059 0.027 0.000 2.020 109 L HN 0.693 nan 8.230 nan 0.000 0.430 110 K N -0.136 120.262 120.400 -0.003 0.000 1.979 110 K HA -0.195 4.130 4.320 0.007 0.000 0.143 110 K C 0.216 176.794 176.600 -0.036 0.000 1.185 110 K CA 1.565 57.837 56.287 -0.024 0.000 0.336 110 K CB -1.990 30.496 32.500 -0.023 0.000 0.680 110 K HN 0.628 nan 8.250 nan 0.000 0.783 111 A N 0.819 123.616 122.820 -0.039 0.000 2.445 111 A HA 0.426 4.750 4.320 0.007 0.000 0.242 111 A C 1.570 179.130 177.584 -0.040 0.000 1.075 111 A CA 1.877 53.887 52.037 -0.045 0.000 0.777 111 A CB -0.173 18.801 19.000 -0.043 0.000 1.013 111 A HN 1.452 nan 8.150 nan 0.000 0.493 112 G N 1.493 110.265 108.800 -0.047 0.000 3.284 112 G HA2 -0.364 3.600 3.960 0.007 0.000 0.351 112 G HA3 -0.364 3.600 3.960 0.007 0.000 0.351 112 G C 0.148 175.020 174.900 -0.047 0.000 1.232 112 G CA 0.873 45.946 45.100 -0.045 0.000 1.001 112 G HN 1.822 nan 8.290 nan 0.000 0.639 113 D N -0.063 120.317 120.400 -0.034 0.000 5.581 113 D HA -0.151 4.493 4.640 0.007 0.000 0.244 113 D C 1.142 177.420 176.300 -0.036 0.000 1.377 113 D CA 1.259 55.241 54.000 -0.030 0.000 1.413 113 D CB -0.504 40.280 40.800 -0.026 0.000 0.741 113 D HN 0.789 nan 8.370 nan 0.000 0.393 114 Q N 1.002 120.787 119.800 -0.025 0.000 1.954 114 Q HA -0.188 4.157 4.340 0.007 0.000 0.215 114 Q C 0.791 176.774 176.000 -0.028 0.000 1.026 114 Q CA 1.694 57.484 55.803 -0.021 0.000 0.881 114 Q CB -0.018 28.715 28.738 -0.008 0.000 0.977 114 Q HN 0.727 nan 8.270 nan 0.000 0.416 115 I N 1.301 121.862 120.570 -0.014 0.000 8.240 115 I HA -0.309 3.865 4.170 0.007 0.000 0.126 115 I C -1.078 175.045 176.117 0.010 0.000 1.791 115 I CA 0.404 61.699 61.300 -0.008 0.000 2.143 115 I CB -0.771 37.206 38.000 -0.039 0.000 3.682 115 I HN 0.429 nan 8.210 nan 0.000 0.201 116 Q N 4.080 123.905 119.800 0.042 0.000 2.320 116 Q HA 0.591 4.935 4.340 0.007 0.000 0.272 116 Q C -0.401 175.643 176.000 0.073 0.000 1.023 116 Q CA -0.616 55.234 55.803 0.078 0.000 0.855 116 Q CB 2.363 31.138 28.738 0.062 0.000 1.367 116 Q HN 0.660 nan 8.270 nan 0.000 0.406 117 S N 0.491 116.246 115.700 0.091 0.000 2.713 117 S HA 0.972 5.446 4.470 0.007 0.000 0.277 117 S C 0.410 175.035 174.600 0.041 0.000 1.168 117 S CA 0.165 58.403 58.200 0.063 0.000 0.994 117 S CB 1.426 64.665 63.200 0.065 0.000 1.054 117 S HN 1.279 nan 8.310 nan 0.000 0.555 118 G N -1.038 107.778 108.800 0.027 0.000 2.371 118 G HA2 0.183 4.147 3.960 0.007 0.000 0.663 118 G HA3 0.183 4.147 3.960 0.007 0.000 0.663 118 G C -1.033 173.873 174.900 0.009 0.000 1.311 118 G CA -0.526 44.583 45.100 0.015 0.000 0.985 118 G HN 1.494 nan 8.290 nan 0.000 0.566 119 V N 1.087 121.003 119.914 0.003 0.000 2.649 119 V HA 0.387 4.512 4.120 0.007 0.000 0.292 119 V C 1.010 177.103 176.094 -0.001 0.000 1.055 119 V CA 0.666 62.965 62.300 -0.003 0.000 1.023 119 V CB 1.263 33.082 31.823 -0.007 0.000 0.992 119 V HN 1.022 nan 8.190 nan 0.000 0.480 120 D N 1.576 121.973 120.400 -0.005 0.000 2.782 120 D HA -0.317 4.327 4.640 0.007 0.000 0.231 120 D C 1.405 177.706 176.300 0.001 0.000 1.163 120 D CA 1.009 55.007 54.000 -0.004 0.000 0.680 120 D CB -0.774 40.022 40.800 -0.005 0.000 1.062 120 D HN 0.830 nan 8.370 nan 0.000 0.425 121 A N 0.614 123.437 122.820 0.006 0.000 1.836 121 A HA 0.206 4.530 4.320 0.007 0.000 0.215 121 A C 1.286 178.875 177.584 0.009 0.000 1.214 121 A CA 2.341 54.385 52.037 0.012 0.000 0.636 121 A CB -0.056 18.956 19.000 0.020 0.000 0.847 121 A HN 1.226 nan 8.150 nan 0.000 0.451 122 A N -2.080 120.745 122.820 0.008 0.000 2.475 122 A HA 0.507 4.831 4.320 0.007 0.000 0.300 122 A C -0.855 176.730 177.584 0.002 0.000 1.089 122 A CA -0.685 51.354 52.037 0.004 0.000 0.948 122 A CB -0.092 18.912 19.000 0.006 0.000 1.508 122 A HN 0.325 nan 8.150 nan 0.000 0.385 123 I N 3.115 123.683 120.570 -0.003 0.000 2.664 123 I HA 0.190 4.364 4.170 0.007 0.000 0.284 123 I C 0.993 177.103 176.117 -0.010 0.000 1.154 123 I CA 1.555 62.850 61.300 -0.009 0.000 1.402 123 I CB -0.153 37.838 38.000 -0.014 0.000 1.395 123 I HN 0.870 nan 8.210 nan 0.000 0.545 124 K N 6.129 126.523 120.400 -0.011 0.000 1.741 124 K HA 0.459 4.783 4.320 0.007 0.000 0.304 124 K C -2.598 173.993 176.600 -0.016 0.000 1.040 124 K CA -0.412 55.867 56.287 -0.014 0.000 0.487 124 K CB 0.360 32.856 32.500 -0.006 0.000 3.268 124 K HN 0.206 nan 8.250 nan 0.000 1.149 125 P HA 0.240 nan 4.420 nan 0.000 0.428 125 P C -0.230 177.091 177.300 0.035 0.000 1.401 125 P CA -0.003 63.100 63.100 0.004 0.000 1.695 125 P CB 1.572 33.266 31.700 -0.010 0.000 2.006 126 G N 0.857 109.676 108.800 0.033 0.000 2.558 126 G HA2 0.070 4.034 3.960 0.007 0.000 0.218 126 G HA3 0.070 4.034 3.960 0.007 0.000 0.218 126 G C 0.222 175.155 174.900 0.056 0.000 1.567 126 G CA 0.345 45.467 45.100 0.037 0.000 0.950 126 G HN 0.377 nan 8.290 nan 0.000 0.517 127 N N -1.618 117.115 118.700 0.054 0.000 2.619 127 N HA 0.448 5.192 4.740 0.007 0.000 0.294 127 N C 0.007 175.557 175.510 0.068 0.000 1.279 127 N CA -0.541 52.549 53.050 0.068 0.000 0.867 127 N CB 1.466 39.996 38.487 0.073 0.000 1.329 127 N HN 0.267 nan 8.380 nan 0.000 0.557 128 T N 0.430 115.027 114.554 0.071 0.000 2.663 128 T HA 0.275 4.629 4.350 0.007 0.000 0.325 128 T C -0.256 174.470 174.700 0.044 0.000 1.059 128 T CA 0.136 62.273 62.100 0.062 0.000 1.039 128 T CB 0.072 68.977 68.868 0.062 0.000 0.996 128 T HN 0.341 nan 8.240 nan 0.000 0.539 129 L N 1.040 122.282 121.223 0.031 0.000 3.481 129 L HA 0.261 4.605 4.340 0.007 0.000 0.267 129 L C -2.798 174.075 176.870 0.004 0.000 0.972 129 L CA -1.674 53.176 54.840 0.016 0.000 1.150 129 L CB 2.330 44.396 42.059 0.012 0.000 1.902 129 L HN 0.438 nan 8.230 nan 0.000 0.561 130 P HA 0.052 nan 4.420 nan 0.000 0.260 130 P C 0.918 178.202 177.300 -0.028 0.000 1.172 130 P CA 0.079 63.169 63.100 -0.017 0.000 0.760 130 P CB 0.443 32.130 31.700 -0.023 0.000 0.773 131 M N 2.713 122.294 119.600 -0.032 0.000 2.260 131 M HA -0.206 4.278 4.480 0.007 0.000 0.261 131 M C 1.712 177.971 176.300 -0.067 0.000 1.066 131 M CA 1.791 57.067 55.300 -0.041 0.000 1.082 131 M CB -0.774 31.802 32.600 -0.039 0.000 1.388 131 M HN 0.436 nan 8.290 nan 0.000 0.419 132 R N 1.347 121.795 120.500 -0.087 0.000 2.261 132 R HA -0.084 4.260 4.340 0.007 0.000 0.236 132 R C -0.082 176.164 176.300 -0.090 0.000 1.141 132 R CA 0.799 56.824 56.100 -0.126 0.000 1.001 132 R CB -0.253 29.968 30.300 -0.131 0.000 0.866 132 R HN 0.580 nan 8.270 nan 0.000 0.468 133 N N 0.329 118.993 118.700 -0.059 0.000 2.727 133 N HA 0.259 5.004 4.740 0.007 0.000 0.252 133 N C -1.051 174.439 175.510 -0.033 0.000 1.283 133 N CA -0.126 52.898 53.050 -0.042 0.000 0.782 133 N CB 1.377 39.845 38.487 -0.031 0.000 1.199 133 N HN -0.018 nan 8.380 nan 0.000 0.520 134 I N 0.946 121.494 120.570 -0.036 0.000 2.627 134 I HA 0.259 4.433 4.170 0.007 0.000 0.288 134 I C -2.307 173.792 176.117 -0.031 0.000 1.202 134 I CA -1.493 59.789 61.300 -0.031 0.000 1.050 134 I CB 3.129 41.110 38.000 -0.031 0.000 1.264 134 I HN -0.025 nan 8.210 nan 0.000 0.429 135 P HA -0.024 nan 4.420 nan 0.000 0.309 135 P C 1.538 178.820 177.300 -0.030 0.000 1.423 135 P CA -0.033 63.051 63.100 -0.026 0.000 0.814 135 P CB 0.171 31.856 31.700 -0.024 0.000 1.900 136 V N -3.194 116.701 119.914 -0.031 0.000 2.428 136 V HA -0.204 3.921 4.120 0.007 0.000 0.255 136 V C 1.706 177.772 176.094 -0.047 0.000 1.080 136 V CA 2.002 64.281 62.300 -0.035 0.000 1.083 136 V CB -2.392 29.409 31.823 -0.037 0.000 0.665 136 V HN 0.768 nan 8.190 nan 0.000 0.461 137 G N 0.544 109.312 108.800 -0.053 0.000 2.244 137 G HA2 -0.395 3.569 3.960 0.007 0.000 0.274 137 G HA3 -0.395 3.569 3.960 0.007 0.000 0.274 137 G C 1.028 175.872 174.900 -0.094 0.000 1.002 137 G CA 1.525 46.585 45.100 -0.066 0.000 0.740 137 G HN 1.657 nan 8.290 nan 0.000 0.516 138 S N -1.221 114.421 115.700 -0.096 0.000 2.595 138 S HA 0.197 4.671 4.470 0.007 0.000 0.235 138 S C 1.060 175.534 174.600 -0.209 0.000 0.974 138 S CA 1.453 59.579 58.200 -0.123 0.000 0.942 138 S CB 0.024 63.169 63.200 -0.091 0.000 0.766 138 S HN 0.711 nan 8.310 nan 0.000 0.536 139 T N 2.193 116.631 114.554 -0.192 0.000 3.732 139 T HA 0.442 4.796 4.350 0.007 0.000 0.234 139 T C -0.330 174.251 174.700 -0.198 0.000 1.146 139 T CA -0.402 61.548 62.100 -0.249 0.000 1.454 139 T CB 0.457 69.217 68.868 -0.179 0.000 0.910 139 T HN 0.397 nan 8.240 nan 0.000 0.640 140 V N -1.237 118.562 119.914 -0.191 0.000 2.612 140 V HA 0.706 4.831 4.120 0.007 0.000 0.301 140 V C 0.083 176.145 176.094 -0.054 0.000 1.046 140 V CA -0.729 61.518 62.300 -0.089 0.000 0.946 140 V CB 1.750 33.542 31.823 -0.051 0.000 1.003 140 V HN 0.377 nan 8.190 nan 0.000 0.459 141 H N 2.705 121.763 119.070 -0.019 0.000 3.447 141 H HA 0.411 4.972 4.556 0.007 0.000 0.179 141 H C 0.497 175.845 175.328 0.034 0.000 1.588 141 H CA -0.085 55.978 56.048 0.024 0.000 1.691 141 H CB 0.631 30.419 29.762 0.045 0.000 1.109 141 H HN 0.926 nan 8.280 nan 0.000 0.929 142 N N 2.090 120.910 118.700 0.201 0.000 2.423 142 N HA 0.008 4.752 4.740 0.007 0.000 0.275 142 N C 0.090 175.623 175.510 0.038 0.000 1.283 142 N CA 0.056 53.140 53.050 0.057 0.000 0.932 142 N CB 0.444 38.906 38.487 -0.041 0.000 1.185 142 N HN 0.079 nan 8.380 nan 0.000 0.483 143 V N 2.074 122.006 119.914 0.030 0.000 3.698 143 V HA 0.206 4.331 4.120 0.007 0.000 0.280 143 V C 0.689 176.774 176.094 -0.016 0.000 0.995 143 V CA -0.474 61.834 62.300 0.012 0.000 1.000 143 V CB 0.133 31.962 31.823 0.010 0.000 1.248 143 V HN 0.629 nan 8.190 nan 0.000 0.429 144 E N -0.087 120.103 120.200 -0.016 0.000 2.244 144 E HA 0.339 4.694 4.350 0.007 0.000 0.260 144 E C 0.492 177.079 176.600 -0.022 0.000 0.884 144 E CA -0.395 55.987 56.400 -0.029 0.000 0.777 144 E CB 1.664 31.352 29.700 -0.019 0.000 1.197 144 E HN 0.524 nan 8.360 nan 0.000 0.416 145 M N 1.131 120.713 119.600 -0.030 0.000 2.346 145 M HA -0.073 4.412 4.480 0.007 0.000 0.263 145 M C 0.433 176.725 176.300 -0.013 0.000 1.064 145 M CA 1.525 56.813 55.300 -0.020 0.000 1.083 145 M CB -0.433 32.152 32.600 -0.025 0.000 1.399 145 M HN 0.178 nan 8.290 nan 0.000 0.435 146 K N 0.966 121.356 120.400 -0.017 0.000 2.482 146 K HA 0.301 4.625 4.320 0.007 0.000 0.251 146 K C -2.417 174.178 176.600 -0.008 0.000 0.936 146 K CA -1.741 54.540 56.287 -0.010 0.000 0.791 146 K CB 2.627 35.120 32.500 -0.012 0.000 1.213 146 K HN -0.214 nan 8.250 nan 0.000 0.428 147 P HA 0.035 nan 4.420 nan 0.000 0.252 147 P C 0.117 177.416 177.300 -0.001 0.000 1.694 147 P CA 0.590 63.689 63.100 -0.001 0.000 1.163 147 P CB 0.270 31.971 31.700 0.002 0.000 1.934 148 G N 2.610 111.409 108.800 -0.003 0.000 3.758 148 G HA2 -0.119 3.845 3.960 0.007 0.000 0.206 148 G HA3 -0.119 3.845 3.960 0.007 0.000 0.206 148 G C 0.878 175.777 174.900 -0.002 0.000 0.946 148 G CA -0.269 44.830 45.100 -0.001 0.000 0.885 148 G HN 0.300 nan 8.290 nan 0.000 0.392 149 K N 0.099 120.492 120.400 -0.012 0.000 1.986 149 K HA 0.413 4.737 4.320 0.007 0.000 0.216 149 K C 1.437 178.023 176.600 -0.024 0.000 1.012 149 K CA 1.449 57.722 56.287 -0.023 0.000 1.025 149 K CB -0.333 32.142 32.500 -0.042 0.000 0.975 149 K HN 0.987 nan 8.250 nan 0.000 0.453 150 G N -0.852 107.911 108.800 -0.062 0.000 2.332 150 G HA2 -0.009 3.955 3.960 0.007 0.000 0.216 150 G HA3 -0.009 3.955 3.960 0.007 0.000 0.216 150 G C 0.068 174.812 174.900 -0.260 0.000 1.041 150 G CA -0.113 44.941 45.100 -0.077 0.000 0.836 150 G HN 0.607 nan 8.290 nan 0.000 0.530 151 G N -1.716 106.931 108.800 -0.255 0.000 3.223 151 G HA2 0.527 4.491 3.960 0.007 0.000 0.198 151 G HA3 0.527 4.491 3.960 0.007 0.000 0.198 151 G C 0.769 175.520 174.900 -0.249 0.000 1.980 151 G CA 1.524 46.406 45.100 -0.363 0.000 0.828 151 G HN 0.785 nan 8.290 nan 0.000 0.680 152 Q N -1.562 118.143 119.800 -0.158 0.000 1.684 152 Q HA -0.245 4.099 4.340 0.007 0.000 0.314 152 Q C 0.915 176.866 176.000 -0.082 0.000 1.179 152 Q CA 2.016 57.763 55.803 -0.093 0.000 0.952 152 Q CB -1.704 26.997 28.738 -0.062 0.000 2.325 152 Q HN 0.946 nan 8.270 nan 0.000 0.624 153 L N -1.248 119.940 121.223 -0.058 0.000 2.709 153 L HA 0.804 5.148 4.340 0.007 0.000 0.236 153 L C 0.788 177.648 176.870 -0.017 0.000 1.266 153 L CA 0.363 55.192 54.840 -0.019 0.000 0.987 153 L CB 0.761 42.843 42.059 0.039 0.000 1.306 153 L HN 0.433 nan 8.230 nan 0.000 0.467 154 A N 0.664 123.440 122.820 -0.074 0.000 2.247 154 A HA 0.060 4.384 4.320 0.007 0.000 0.205 154 A C 1.479 179.103 177.584 0.066 0.000 1.261 154 A CA 0.174 52.213 52.037 0.003 0.000 0.853 154 A CB -0.375 18.571 19.000 -0.091 0.000 0.793 154 A HN 0.580 nan 8.150 nan 0.000 0.487 155 R N 0.457 120.985 120.500 0.046 0.000 3.782 155 R HA 0.119 4.464 4.340 0.007 0.000 0.291 155 R C 1.246 177.605 176.300 0.097 0.000 1.539 155 R CA 0.574 56.708 56.100 0.057 0.000 1.345 155 R CB -1.111 29.210 30.300 0.035 0.000 1.408 155 R HN 0.465 nan 8.270 nan 0.000 0.654 156 S N 0.085 115.862 115.700 0.129 0.000 2.504 156 S HA -0.172 4.302 4.470 0.007 0.000 0.257 156 S C 1.016 175.736 174.600 0.199 0.000 0.986 156 S CA 0.988 59.331 58.200 0.238 0.000 0.965 156 S CB -0.170 63.155 63.200 0.207 0.000 0.744 156 S HN 0.446 nan 8.310 nan 0.000 0.523 157 A N 0.608 123.508 122.820 0.134 0.000 3.196 157 A HA 0.436 4.761 4.320 0.007 0.000 0.275 157 A C 1.545 179.145 177.584 0.026 0.000 2.036 157 A CA 0.497 52.599 52.037 0.110 0.000 1.503 157 A CB -1.954 17.115 19.000 0.115 0.000 0.918 157 A HN 1.555 nan 8.150 nan 0.000 0.599 158 G N 1.205 110.006 108.800 0.002 0.000 2.155 158 G HA2 -0.254 3.710 3.960 0.007 0.000 0.257 158 G HA3 -0.254 3.710 3.960 0.007 0.000 0.257 158 G C 0.409 175.200 174.900 -0.181 0.000 0.983 158 G CA 0.754 45.790 45.100 -0.106 0.000 0.676 158 G HN 1.683 nan 8.290 nan 0.000 0.528 159 T N -1.460 113.089 114.554 -0.009 0.000 2.907 159 T HA 0.614 4.968 4.350 0.007 0.000 0.298 159 T C 0.043 174.882 174.700 0.232 0.000 1.017 159 T CA -0.377 61.741 62.100 0.031 0.000 1.118 159 T CB 1.889 70.820 68.868 0.105 0.000 0.948 159 T HN 0.298 nan 8.240 nan 0.000 0.531 160 Y N 0.117 120.419 120.300 0.003 0.000 2.630 160 Y HA 0.566 5.120 4.550 0.008 0.000 0.337 160 Y C 0.173 176.069 175.900 -0.006 0.000 1.051 160 Y CA -1.545 56.547 58.100 -0.014 0.000 1.121 160 Y CB 2.523 40.964 38.460 -0.033 0.000 1.299 160 Y HN 0.386 nan 8.280 nan 0.000 0.498 161 V N 0.919 120.921 119.914 0.147 0.000 3.823 161 V HA -0.017 4.107 4.120 0.007 0.000 0.594 161 V C -0.300 175.786 176.094 -0.013 0.000 1.832 161 V CA -0.492 61.839 62.300 0.053 0.000 2.447 161 V CB 0.600 32.452 31.823 0.048 0.000 1.172 161 V HN 0.732 nan 8.190 nan 0.000 0.640 162 Q N 1.677 121.453 119.800 -0.039 0.000 2.687 162 Q HA -0.007 4.338 4.340 0.007 0.000 0.341 162 Q C 0.430 176.397 176.000 -0.055 0.000 1.074 162 Q CA 0.727 56.480 55.803 -0.082 0.000 1.115 162 Q CB 0.412 29.110 28.738 -0.066 0.000 0.996 162 Q HN 0.665 nan 8.270 nan 0.000 0.397 163 I N 3.006 123.542 120.570 -0.056 0.000 5.043 163 I HA -0.112 4.063 4.170 0.007 0.000 0.108 163 I C 0.930 177.024 176.117 -0.038 0.000 1.147 163 I CA 0.037 61.313 61.300 -0.040 0.000 1.268 163 I CB 0.062 38.040 38.000 -0.036 0.000 1.313 163 I HN 0.516 nan 8.210 nan 0.000 0.606 164 V N -0.170 119.727 119.914 -0.030 0.000 3.426 164 V HA 0.436 4.560 4.120 0.007 0.000 0.461 164 V C 0.263 176.347 176.094 -0.017 0.000 1.576 164 V CA 0.178 62.465 62.300 -0.021 0.000 1.732 164 V CB -0.374 31.442 31.823 -0.011 0.000 1.199 164 V HN 0.924 nan 8.190 nan 0.000 0.603 165 A N 1.548 124.353 122.820 -0.025 0.000 4.853 165 A HA -0.251 4.073 4.320 0.007 0.000 0.299 165 A C 1.045 178.617 177.584 -0.019 0.000 2.071 165 A CA 1.578 53.601 52.037 -0.023 0.000 0.716 165 A CB -0.990 18.001 19.000 -0.016 0.000 1.237 165 A HN 0.440 nan 8.150 nan 0.000 0.351 166 R N 1.127 121.621 120.500 -0.011 0.000 3.130 166 R HA 0.292 4.636 4.340 0.007 0.000 0.348 166 R C -1.276 175.026 176.300 0.003 0.000 1.241 166 R CA -0.096 55.999 56.100 -0.008 0.000 1.141 166 R CB -0.333 29.965 30.300 -0.004 0.000 1.453 166 R HN 0.597 nan 8.270 nan 0.000 0.590 167 D N 1.078 121.479 120.400 0.003 0.000 2.346 167 D HA 0.084 4.728 4.640 0.007 0.000 0.267 167 D C 1.069 177.389 176.300 0.033 0.000 1.320 167 D CA 0.496 54.507 54.000 0.018 0.000 0.951 167 D CB 0.797 41.605 40.800 0.015 0.000 1.079 167 D HN 0.315 nan 8.370 nan 0.000 0.509 168 G N 1.931 110.765 108.800 0.055 0.000 2.711 168 G HA2 0.305 4.269 3.960 0.007 0.000 0.186 168 G HA3 0.305 4.269 3.960 0.007 0.000 0.186 168 G C 0.980 175.981 174.900 0.169 0.000 1.635 168 G CA 0.412 45.578 45.100 0.109 0.000 1.065 168 G HN 0.868 nan 8.290 nan 0.000 0.545 169 A N -3.598 119.361 122.820 0.231 0.000 4.284 169 A HA -0.199 4.125 4.320 0.007 0.000 0.264 169 A C 1.193 178.962 177.584 0.309 0.000 0.856 169 A CA 2.097 54.238 52.037 0.174 0.000 1.165 169 A CB -1.881 17.175 19.000 0.094 0.000 1.059 169 A HN 1.908 nan 8.150 nan 0.000 0.803 170 Y N -4.184 116.119 120.300 0.004 0.000 4.457 170 Y HA -0.082 4.472 4.550 0.007 0.000 0.240 170 Y C 0.232 176.135 175.900 0.004 0.000 1.133 170 Y CA 1.375 59.478 58.100 0.004 0.000 2.074 170 Y CB -2.300 36.162 38.460 0.004 0.000 1.625 170 Y HN 1.939 nan 8.280 nan 0.000 0.704 171 V N -3.869 116.126 119.914 0.135 0.000 2.871 171 V HA 0.855 4.979 4.120 0.007 0.000 0.283 171 V C -0.280 175.846 176.094 0.053 0.000 1.422 171 V CA -0.208 62.138 62.300 0.077 0.000 0.943 171 V CB 1.635 33.503 31.823 0.074 0.000 1.125 171 V HN 0.110 nan 8.190 nan 0.000 0.440 172 T N 2.288 116.861 114.554 0.031 0.000 2.583 172 T HA 0.663 5.017 4.350 0.007 0.000 0.201 172 T C -0.564 174.139 174.700 0.005 0.000 1.084 172 T CA -0.019 62.093 62.100 0.020 0.000 1.217 172 T CB -0.057 68.820 68.868 0.015 0.000 2.084 172 T HN 1.318 nan 8.240 nan 0.000 0.418 173 L N 0.553 121.771 121.223 -0.008 0.000 0.584 173 L HA -0.107 4.238 4.340 0.007 0.000 0.356 173 L C -0.446 176.402 176.870 -0.037 0.000 0.953 173 L CA -0.026 54.803 54.840 -0.019 0.000 1.223 173 L CB -0.008 42.045 42.059 -0.009 0.000 0.011 173 L HN 0.740 nan 8.230 nan 0.000 0.091 174 R N 2.103 122.577 120.500 -0.043 0.000 3.101 174 R HA 0.437 4.781 4.340 0.007 0.000 0.242 174 R C -0.559 175.716 176.300 -0.041 0.000 1.831 174 R CA -0.635 55.422 56.100 -0.072 0.000 1.321 174 R CB 0.396 30.632 30.300 -0.107 0.000 1.512 174 R HN 0.474 nan 8.270 nan 0.000 0.568 175 L N 1.658 122.866 121.223 -0.025 0.000 2.428 175 L HA 0.094 4.438 4.340 0.007 0.000 0.266 175 L C 1.935 178.806 176.870 0.001 0.000 1.269 175 L CA -0.389 54.452 54.840 0.002 0.000 0.821 175 L CB 0.037 42.097 42.059 0.002 0.000 1.095 175 L HN 0.391 nan 8.230 nan 0.000 0.559 176 R N 0.730 121.242 120.500 0.021 0.000 1.536 176 R HA -0.106 4.238 4.340 0.007 0.000 0.105 176 R C 2.011 178.305 176.300 -0.010 0.000 0.562 176 R CA 1.625 57.732 56.100 0.013 0.000 1.837 176 R CB -0.972 29.331 30.300 0.006 0.000 0.508 176 R HN 0.882 nan 8.270 nan 0.000 0.728 177 S N -0.460 115.236 115.700 -0.007 0.000 2.562 177 S HA 0.022 4.496 4.470 0.007 0.000 0.221 177 S C 1.515 176.117 174.600 0.003 0.000 0.975 177 S CA 0.495 58.694 58.200 -0.003 0.000 0.918 177 S CB -0.000 63.201 63.200 0.002 0.000 0.772 177 S HN 0.593 nan 8.310 nan 0.000 0.531 178 G N 2.172 110.973 108.800 0.002 0.000 3.318 178 G HA2 0.274 4.238 3.960 0.007 0.000 0.230 178 G HA3 0.274 4.238 3.960 0.007 0.000 0.230 178 G C 0.275 175.176 174.900 0.002 0.000 1.317 178 G CA -0.238 44.866 45.100 0.008 0.000 1.197 178 G HN 0.563 nan 8.290 nan 0.000 0.514 179 E N -1.422 118.772 120.200 -0.010 0.000 3.931 179 E HA -0.305 4.049 4.350 0.007 0.000 0.221 179 E C 0.100 176.651 176.600 -0.082 0.000 1.488 179 E CA 0.812 57.192 56.400 -0.034 0.000 2.372 179 E CB -0.888 28.846 29.700 0.056 0.000 2.116 179 E HN 0.340 nan 8.360 nan 0.000 0.464 180 M N 0.406 119.954 119.600 -0.087 0.000 2.654 180 M HA 0.501 4.985 4.480 0.007 0.000 0.310 180 M C -0.177 176.121 176.300 -0.003 0.000 1.211 180 M CA -0.316 54.937 55.300 -0.078 0.000 0.947 180 M CB 1.717 34.240 32.600 -0.129 0.000 1.647 180 M HN 0.516 nan 8.290 nan 0.000 0.481 181 R N 0.071 120.570 120.500 -0.001 0.000 2.725 181 R HA 0.393 4.737 4.340 0.007 0.000 0.276 181 R C -1.748 174.561 176.300 0.016 0.000 1.189 181 R CA -0.926 55.184 56.100 0.016 0.000 1.083 181 R CB 0.642 30.951 30.300 0.014 0.000 1.262 181 R HN 0.456 nan 8.270 nan 0.000 0.415 182 K N 1.713 122.129 120.400 0.026 0.000 2.414 182 K HA 0.346 4.671 4.320 0.007 0.000 0.272 182 K C -0.512 176.103 176.600 0.025 0.000 0.993 182 K CA -0.101 56.203 56.287 0.028 0.000 0.964 182 K CB 1.340 33.862 32.500 0.037 0.000 0.925 182 K HN 0.376 nan 8.250 nan 0.000 0.487 183 V N 1.437 121.367 119.914 0.026 0.000 3.242 183 V HA 0.101 4.226 4.120 0.007 0.000 0.298 183 V C -0.690 175.422 176.094 0.030 0.000 1.352 183 V CA -0.827 61.486 62.300 0.023 0.000 1.052 183 V CB 2.154 33.983 31.823 0.011 0.000 1.101 183 V HN 0.831 nan 8.190 nan 0.000 0.446 184 E N 1.130 121.347 120.200 0.029 0.000 2.494 184 E HA 0.213 4.567 4.350 0.007 0.000 0.262 184 E C 0.543 177.147 176.600 0.006 0.000 1.294 184 E CA 0.668 57.089 56.400 0.034 0.000 1.062 184 E CB 0.777 30.494 29.700 0.027 0.000 0.982 184 E HN 0.841 nan 8.360 nan 0.000 0.495 185 A N 0.675 123.484 122.820 -0.019 0.000 2.226 185 A HA 0.016 4.341 4.320 0.007 0.000 0.207 185 A C 1.180 178.724 177.584 -0.067 0.000 1.293 185 A CA 0.036 52.029 52.037 -0.075 0.000 0.968 185 A CB 0.267 19.153 19.000 -0.190 0.000 1.044 185 A HN 0.412 nan 8.150 nan 0.000 0.493 186 D N 0.706 121.081 120.400 -0.042 0.000 2.219 186 D HA -0.063 4.581 4.640 0.007 0.000 0.205 186 D C 1.423 177.712 176.300 -0.019 0.000 0.970 186 D CA 1.041 55.023 54.000 -0.029 0.000 0.851 186 D CB -0.968 39.826 40.800 -0.009 0.000 0.943 186 D HN 0.626 nan 8.370 nan 0.000 0.488 187 C N 2.022 121.313 119.300 -0.014 0.000 2.741 187 C HA 0.370 4.834 4.460 0.007 0.000 0.403 187 C C 0.808 175.794 174.990 -0.008 0.000 1.282 187 C CA -1.116 57.897 59.018 -0.008 0.000 2.053 187 C CB 0.097 27.833 27.740 -0.007 0.000 2.731 187 C HN 0.277 nan 8.230 nan 0.000 0.680 188 R N 3.013 123.514 120.500 0.001 0.000 2.856 188 R HA 0.888 5.232 4.340 0.007 0.000 0.258 188 R C -0.831 175.481 176.300 0.020 0.000 1.066 188 R CA -0.495 55.611 56.100 0.009 0.000 1.045 188 R CB 1.482 31.792 30.300 0.017 0.000 1.178 188 R HN 1.106 nan 8.270 nan 0.000 0.499 189 A N 0.219 123.057 122.820 0.030 0.000 2.486 189 A HA 0.397 4.722 4.320 0.007 0.000 0.300 189 A C 0.198 177.827 177.584 0.075 0.000 1.048 189 A CA -0.848 51.220 52.037 0.052 0.000 0.696 189 A CB 1.981 21.007 19.000 0.045 0.000 1.278 189 A HN 0.742 nan 8.150 nan 0.000 0.405 190 T N 1.308 115.930 114.554 0.113 0.000 2.881 190 T HA -0.087 4.267 4.350 0.007 0.000 0.270 190 T C 1.430 176.223 174.700 0.155 0.000 1.068 190 T CA 1.753 63.935 62.100 0.137 0.000 1.131 190 T CB -0.550 68.394 68.868 0.127 0.000 0.871 190 T HN 1.597 nan 8.240 nan 0.000 0.479 191 L N -0.696 120.617 121.223 0.150 0.000 4.988 191 L HA -0.263 4.081 4.340 0.007 0.000 0.439 191 L C 1.405 178.278 176.870 0.005 0.000 1.080 191 L CA 1.519 56.390 54.840 0.051 0.000 1.018 191 L CB -1.492 40.580 42.059 0.021 0.000 1.945 191 L HN 0.305 nan 8.230 nan 0.000 0.782 192 G N -0.481 108.377 108.800 0.096 0.000 2.422 192 G HA2 -0.201 3.764 3.960 0.007 0.000 0.218 192 G HA3 -0.201 3.764 3.960 0.007 0.000 0.218 192 G C 0.662 175.368 174.900 -0.323 0.000 1.146 192 G CA 0.587 45.687 45.100 0.000 0.000 0.769 192 G HN 0.786 nan 8.290 nan 0.000 0.547 193 E N -0.682 119.064 120.200 -0.757 0.000 2.210 193 E HA -0.152 4.202 4.350 0.007 0.000 0.201 193 E C -0.009 176.363 176.600 -0.379 0.000 1.339 193 E CA 0.157 56.150 56.400 -0.680 0.000 0.699 193 E CB -1.265 28.124 29.700 -0.517 0.000 1.126 193 E HN 0.545 nan 8.360 nan 0.000 0.355 194 V N -3.812 115.816 119.914 -0.476 0.000 3.295 194 V HA 0.752 4.876 4.120 0.007 0.000 0.313 194 V C 0.711 176.880 176.094 0.125 0.000 1.742 194 V CA -0.373 61.941 62.300 0.022 0.000 0.950 194 V CB 1.145 32.992 31.823 0.041 0.000 0.975 194 V HN 0.417 nan 8.190 nan 0.000 0.486 195 G N -0.301 108.562 108.800 0.104 0.000 3.800 195 G HA2 0.056 4.021 3.960 0.007 0.000 0.221 195 G HA3 0.056 4.021 3.960 0.007 0.000 0.221 195 G C -0.130 174.764 174.900 -0.009 0.000 0.893 195 G CA 0.183 45.365 45.100 0.136 0.000 0.986 195 G HN 1.436 nan 8.290 nan 0.000 0.719 196 N N -0.639 117.990 118.700 -0.118 0.000 2.590 196 N HA -0.166 4.578 4.740 0.007 0.000 0.273 196 N C 1.342 176.468 175.510 -0.640 0.000 1.210 196 N CA 0.287 53.114 53.050 -0.371 0.000 0.676 196 N CB -0.633 37.604 38.487 -0.417 0.000 0.881 196 N HN 0.960 nan 8.380 nan 0.000 0.550 197 A N 1.798 124.431 122.820 -0.313 0.000 2.015 197 A HA -0.197 4.127 4.320 0.007 0.000 0.219 197 A C 1.931 179.401 177.584 -0.191 0.000 1.163 197 A CA 1.848 53.751 52.037 -0.224 0.000 0.646 197 A CB -0.234 18.671 19.000 -0.157 0.000 0.806 197 A HN 0.801 nan 8.150 nan 0.000 0.448 198 E N 0.229 120.305 120.200 -0.206 0.000 2.233 198 E HA -0.277 4.077 4.350 0.007 0.000 0.199 198 E C 1.317 177.907 176.600 -0.017 0.000 1.004 198 E CA 1.818 58.154 56.400 -0.105 0.000 0.819 198 E CB -1.118 28.521 29.700 -0.102 0.000 0.738 198 E HN 0.836 nan 8.360 nan 0.000 0.478 199 H N 0.390 119.437 119.070 -0.038 0.000 2.371 199 H HA -0.119 4.441 4.556 0.007 0.000 0.292 199 H C 0.494 175.818 175.328 -0.007 0.000 1.066 199 H CA 1.031 57.068 56.048 -0.019 0.000 1.153 199 H CB -0.162 29.602 29.762 0.003 0.000 1.375 199 H HN 0.139 nan 8.280 nan 0.000 0.558 200 M N 1.531 121.225 119.600 0.157 0.000 3.447 200 M HA 0.014 4.498 4.480 0.007 0.000 0.217 200 M C 0.512 176.835 176.300 0.037 0.000 1.597 200 M CA 0.796 56.142 55.300 0.076 0.000 1.695 200 M CB -0.572 32.062 32.600 0.056 0.000 1.196 200 M HN 0.414 nan 8.290 nan 0.000 0.538 201 L N -0.694 120.552 121.223 0.039 0.000 2.481 201 L HA 0.249 4.594 4.340 0.007 0.000 0.253 201 L C 0.734 177.619 176.870 0.025 0.000 1.071 201 L CA -0.040 54.813 54.840 0.022 0.000 1.189 201 L CB 0.337 42.402 42.059 0.009 0.000 2.356 201 L HN 0.303 nan 8.230 nan 0.000 0.545 202 R N 1.291 121.810 120.500 0.032 0.000 2.643 202 R HA 0.199 4.543 4.340 0.007 0.000 0.270 202 R C -0.243 176.077 176.300 0.033 0.000 1.061 202 R CA 0.095 56.214 56.100 0.031 0.000 1.107 202 R CB 1.336 31.655 30.300 0.030 0.000 0.999 202 R HN 0.125 nan 8.270 nan 0.000 0.460 203 V N 3.833 123.767 119.914 0.034 0.000 2.649 203 V HA 0.034 4.158 4.120 0.007 0.000 0.292 203 V C 1.669 177.786 176.094 0.038 0.000 1.055 203 V CA -0.158 62.164 62.300 0.037 0.000 1.023 203 V CB 0.808 32.656 31.823 0.042 0.000 0.992 203 V HN 0.803 nan 8.190 nan 0.000 0.480 204 L N 4.608 125.855 121.223 0.040 0.000 1.976 204 L HA 0.020 4.364 4.340 0.007 0.000 0.223 204 L C 1.850 178.745 176.870 0.040 0.000 1.081 204 L CA 2.742 57.608 54.840 0.043 0.000 0.784 204 L CB -0.671 41.417 42.059 0.048 0.000 0.896 204 L HN 1.146 nan 8.230 nan 0.000 0.438 205 G N -2.218 106.609 108.800 0.045 0.000 1.924 205 G HA2 -0.037 3.927 3.960 0.007 0.000 0.077 205 G HA3 -0.037 3.927 3.960 0.007 0.000 0.077 205 G C -0.831 174.102 174.900 0.055 0.000 1.448 205 G CA -0.205 44.920 45.100 0.041 0.000 1.087 205 G HN 0.076 nan 8.290 nan 0.000 0.304 206 K N 0.770 121.202 120.400 0.053 0.000 2.984 206 K HA 0.604 4.928 4.320 0.007 0.000 0.211 206 K C 0.512 177.147 176.600 0.057 0.000 1.174 206 K CA 0.254 56.574 56.287 0.055 0.000 0.978 206 K CB 1.601 34.132 32.500 0.052 0.000 1.212 206 K HN 1.874 nan 8.250 nan 0.000 0.589 207 A N 1.610 124.473 122.820 0.071 0.000 5.481 207 A HA -0.373 3.951 4.320 0.007 0.000 0.318 207 A C 1.674 179.336 177.584 0.130 0.000 1.837 207 A CA 1.945 54.042 52.037 0.100 0.000 0.717 207 A CB -2.024 17.021 19.000 0.076 0.000 1.349 207 A HN 0.910 nan 8.150 nan 0.000 0.388 208 G N -1.360 107.520 108.800 0.133 0.000 2.873 208 G HA2 -0.072 3.892 3.960 0.007 0.000 0.233 208 G HA3 -0.072 3.892 3.960 0.007 0.000 0.233 208 G C 2.006 177.000 174.900 0.157 0.000 1.124 208 G CA 3.619 48.811 45.100 0.152 0.000 0.747 208 G HN 2.477 nan 8.290 nan 0.000 0.644 209 A N -0.548 122.324 122.820 0.088 0.000 2.255 209 A HA 0.292 4.616 4.320 0.007 0.000 0.218 209 A C 2.136 179.769 177.584 0.082 0.000 1.175 209 A CA 2.623 54.701 52.037 0.068 0.000 0.682 209 A CB -0.354 18.669 19.000 0.039 0.000 0.784 209 A HN 1.794 nan 8.150 nan 0.000 0.482 210 A N -2.653 120.234 122.820 0.111 0.000 2.031 210 A HA 0.226 4.550 4.320 0.007 0.000 0.159 210 A C 1.530 179.177 177.584 0.104 0.000 2.021 210 A CA 0.857 52.951 52.037 0.096 0.000 1.557 210 A CB -0.363 18.676 19.000 0.065 0.000 1.617 210 A HN 0.339 nan 8.150 nan 0.000 0.297 211 R N 0.159 120.734 120.500 0.124 0.000 2.055 211 R HA -0.077 4.267 4.340 0.007 0.000 0.228 211 R C 1.944 178.329 176.300 0.142 0.000 1.143 211 R CA 2.068 58.238 56.100 0.115 0.000 0.945 211 R CB -0.724 29.649 30.300 0.122 0.000 0.841 211 R HN 0.698 nan 8.270 nan 0.000 0.429 212 W N 2.207 123.520 121.300 0.023 0.000 2.296 212 W HA -0.235 4.429 4.660 0.007 0.000 0.296 212 W C -0.234 176.303 176.519 0.030 0.000 1.220 212 W CA 1.263 58.623 57.345 0.024 0.000 1.223 212 W CB -0.078 29.399 29.460 0.028 0.000 1.139 212 W HN 0.071 nan 8.180 nan 0.000 0.534 213 R N 0.618 121.131 120.500 0.021 0.000 3.206 213 R HA 0.223 4.567 4.340 0.007 0.000 0.209 213 R C 0.835 177.071 176.300 -0.106 0.000 1.632 213 R CA 0.676 56.740 56.100 -0.060 0.000 1.234 213 R CB -0.489 29.847 30.300 0.060 0.000 1.270 213 R HN 0.290 nan 8.270 nan 0.000 0.665 214 G N -0.054 108.603 108.800 -0.238 0.000 3.432 214 G HA2 -0.203 3.761 3.960 0.007 0.000 0.188 214 G HA3 -0.203 3.761 3.960 0.007 0.000 0.188 214 G C -0.713 174.043 174.900 -0.240 0.000 2.301 214 G CA -0.199 44.795 45.100 -0.178 0.000 1.337 214 G HN 0.368 nan 8.290 nan 0.000 0.406 215 V N 3.240 123.033 119.914 -0.202 0.000 2.630 215 V HA 0.816 4.941 4.120 0.007 0.000 0.305 215 V C 0.418 176.378 176.094 -0.225 0.000 1.046 215 V CA -0.739 61.452 62.300 -0.182 0.000 0.934 215 V CB 1.469 33.242 31.823 -0.084 0.000 1.003 215 V HN 0.559 nan 8.190 nan 0.000 0.451 216 R N 4.180 124.563 120.500 -0.194 0.000 2.527 216 R HA 0.420 4.764 4.340 0.007 0.000 0.243 216 R C -2.382 173.987 176.300 0.114 0.000 1.206 216 R CA -1.958 54.101 56.100 -0.068 0.000 1.134 216 R CB -0.193 30.074 30.300 -0.056 0.000 1.347 216 R HN 0.467 nan 8.270 nan 0.000 0.580 217 P HA 0.034 nan 4.420 nan 0.000 0.252 217 P C 0.002 177.359 177.300 0.094 0.000 1.635 217 P CA 0.560 63.758 63.100 0.163 0.000 1.206 217 P CB -0.236 31.569 31.700 0.176 0.000 1.911 218 T N -1.123 113.462 114.554 0.050 0.000 2.897 218 T HA -0.060 4.295 4.350 0.007 0.000 0.271 218 T C 1.006 175.724 174.700 0.029 0.000 1.084 218 T CA 0.564 62.665 62.100 0.001 0.000 1.123 218 T CB -0.168 68.685 68.868 -0.026 0.000 0.865 218 T HN 0.093 nan 8.240 nan 0.000 0.496 219 V N 2.606 122.551 119.914 0.052 0.000 2.521 219 V HA 0.184 4.308 4.120 0.007 0.000 0.286 219 V C 1.107 177.247 176.094 0.076 0.000 1.034 219 V CA 0.137 62.471 62.300 0.056 0.000 1.045 219 V CB 0.936 32.786 31.823 0.044 0.000 0.974 219 V HN 0.310 nan 8.190 nan 0.000 0.480 220 R N 3.032 123.586 120.500 0.090 0.000 2.573 220 R HA 0.287 4.631 4.340 0.007 0.000 0.224 220 R C 1.090 177.426 176.300 0.060 0.000 0.904 220 R CA 0.570 56.736 56.100 0.109 0.000 0.995 220 R CB 0.114 30.530 30.300 0.193 0.000 1.430 220 R HN 0.932 nan 8.270 nan 0.000 0.631 221 G N 1.242 110.056 108.800 0.024 0.000 2.606 221 G HA2 -0.435 3.529 3.960 0.007 0.000 0.285 221 G HA3 -0.435 3.529 3.960 0.007 0.000 0.285 221 G C 1.021 175.838 174.900 -0.139 0.000 1.311 221 G CA 1.317 46.380 45.100 -0.062 0.000 0.922 221 G HN 0.309 nan 8.290 nan 0.000 0.559 222 T N -2.286 112.157 114.554 -0.185 0.000 2.737 222 T HA 0.250 4.604 4.350 0.007 0.000 0.265 222 T C 2.391 177.072 174.700 -0.031 0.000 1.038 222 T CA 3.203 65.197 62.100 -0.175 0.000 1.144 222 T CB -0.690 68.091 68.868 -0.145 0.000 0.866 222 T HN 2.679 nan 8.240 nan 0.000 0.434 223 A N 0.560 123.371 122.820 -0.015 0.000 2.767 223 A HA -0.169 4.156 4.320 0.007 0.000 0.282 223 A C 0.940 178.549 177.584 0.042 0.000 1.416 223 A CA 1.434 53.485 52.037 0.023 0.000 0.932 223 A CB -2.574 16.453 19.000 0.045 0.000 0.979 223 A HN 0.953 nan 8.150 nan 0.000 0.616 224 M N -3.902 115.724 119.600 0.043 0.000 7.319 224 M HA -0.268 4.216 4.480 0.007 0.000 0.240 224 M C 0.616 176.963 176.300 0.079 0.000 0.480 224 M CA 2.291 57.628 55.300 0.061 0.000 1.311 224 M CB -1.082 31.547 32.600 0.047 0.000 0.421 224 M HN 1.154 nan 8.290 nan 0.000 0.219 225 N N -1.994 116.749 118.700 0.070 0.000 3.038 225 N HA -0.085 4.659 4.740 0.007 0.000 0.247 225 N C -2.678 172.878 175.510 0.077 0.000 1.106 225 N CA 0.059 53.149 53.050 0.066 0.000 0.672 225 N CB -1.029 37.499 38.487 0.067 0.000 1.022 225 N HN 0.414 nan 8.380 nan 0.000 0.565 226 P HA -0.108 nan 4.420 nan 0.000 0.131 226 P C 0.136 177.469 177.300 0.056 0.000 1.013 226 P CA 0.940 64.085 63.100 0.074 0.000 1.080 226 P CB 0.263 31.998 31.700 0.058 0.000 1.587 227 V N -0.062 119.888 119.914 0.061 0.000 3.304 227 V HA -0.059 4.066 4.120 0.007 0.000 0.254 227 V C 0.735 176.851 176.094 0.036 0.000 1.811 227 V CA 0.610 62.933 62.300 0.037 0.000 1.006 227 V CB 0.020 31.860 31.823 0.028 0.000 0.948 227 V HN 0.028 nan 8.190 nan 0.000 0.346 228 D N -0.021 120.418 120.400 0.065 0.000 2.216 228 D HA 0.213 4.858 4.640 0.007 0.000 0.208 228 D C 0.794 177.143 176.300 0.083 0.000 0.960 228 D CA 1.103 55.142 54.000 0.064 0.000 0.861 228 D CB 0.153 41.008 40.800 0.091 0.000 0.985 228 D HN 0.592 nan 8.370 nan 0.000 0.493 229 H N -1.109 117.995 119.070 0.057 0.000 2.821 229 H HA 0.225 4.786 4.556 0.008 0.000 0.373 229 H C -1.926 173.422 175.328 0.033 0.000 1.165 229 H CA -1.724 54.366 56.048 0.070 0.000 1.154 229 H CB 2.620 32.486 29.762 0.175 0.000 1.765 229 H HN -0.315 nan 8.280 nan 0.000 0.549 230 P HA -0.079 nan 4.420 nan 0.000 0.222 230 P C -0.664 176.655 177.300 0.031 0.000 1.142 230 P CA 1.291 64.376 63.100 -0.025 0.000 0.788 230 P CB -0.044 31.547 31.700 -0.181 0.000 0.767 231 H N -2.931 116.256 119.070 0.194 0.000 3.108 231 H HA 0.724 5.285 4.556 0.009 0.000 0.329 231 H C -0.297 175.066 175.328 0.059 0.000 0.978 231 H CA -1.289 54.784 56.048 0.042 0.000 1.413 231 H CB 1.521 31.206 29.762 -0.129 0.000 1.670 231 H HN -0.049 nan 8.280 nan 0.000 0.512 232 G N 1.080 109.996 108.800 0.193 0.000 2.548 232 G HA2 0.576 4.540 3.960 0.007 0.000 0.301 232 G HA3 0.576 4.540 3.960 0.007 0.000 0.301 232 G C -0.172 174.783 174.900 0.092 0.000 1.349 232 G CA -0.196 44.981 45.100 0.127 0.000 0.792 232 G HN 1.117 nan 8.290 nan 0.000 0.481 233 G N -1.669 107.174 108.800 0.072 0.000 2.741 233 G HA2 0.516 4.480 3.960 0.007 0.000 0.222 233 G HA3 0.516 4.480 3.960 0.007 0.000 0.222 233 G C 1.079 176.013 174.900 0.057 0.000 1.364 233 G CA 1.050 46.184 45.100 0.057 0.000 0.866 233 G HN 3.062 nan 8.290 nan 0.000 0.555 234 G N -1.861 106.967 108.800 0.046 0.000 2.655 234 G HA2 0.367 4.331 3.960 0.007 0.000 0.680 234 G HA3 0.367 4.331 3.960 0.007 0.000 0.680 234 G C 0.635 175.559 174.900 0.039 0.000 1.302 234 G CA 0.801 45.928 45.100 0.045 0.000 0.872 234 G HN 2.143 nan 8.290 nan 0.000 0.540 235 E N -0.605 119.618 120.200 0.038 0.000 1.993 235 E HA 0.243 4.597 4.350 0.007 0.000 0.198 235 E C 1.968 178.590 176.600 0.036 0.000 0.999 235 E CA 1.321 57.741 56.400 0.032 0.000 0.850 235 E CB -0.239 29.479 29.700 0.030 0.000 0.796 235 E HN 1.506 nan 8.360 nan 0.000 0.482 236 G N -0.068 108.760 108.800 0.046 0.000 3.651 236 G HA2 0.285 4.249 3.960 0.007 0.000 0.267 236 G HA3 0.285 4.249 3.960 0.007 0.000 0.267 236 G C -0.074 174.855 174.900 0.048 0.000 1.009 236 G CA -0.251 44.873 45.100 0.039 0.000 0.866 236 G HN 0.198 nan 8.290 nan 0.000 0.488 237 R N -1.450 119.100 120.500 0.083 0.000 3.121 237 R HA 0.670 5.014 4.340 0.007 0.000 0.242 237 R C 0.046 176.438 176.300 0.154 0.000 1.402 237 R CA -0.853 55.310 56.100 0.106 0.000 1.042 237 R CB 0.421 30.816 30.300 0.160 0.000 1.410 237 R HN -0.159 nan 8.270 nan 0.000 0.494 238 N N -1.898 116.923 118.700 0.200 0.000 2.249 238 N HA 0.247 4.991 4.740 0.007 0.000 0.239 238 N C -0.663 175.068 175.510 0.368 0.000 1.185 238 N CA 0.175 53.371 53.050 0.243 0.000 0.825 238 N CB 0.289 38.875 38.487 0.166 0.000 1.372 238 N HN 0.301 nan 8.380 nan 0.000 0.472 239 F N 0.644 120.682 119.950 0.146 0.000 1.422 239 F HA -0.153 4.374 4.527 0.000 0.000 0.095 239 F C 1.644 177.458 175.800 0.023 0.000 0.130 239 F CA 1.752 59.820 58.000 0.113 0.000 0.341 239 F CB -1.430 37.600 39.000 0.049 0.000 1.150 239 F HN 0.288 nan 8.300 nan 0.000 0.649 240 G N 0.187 109.146 108.800 0.266 0.000 2.791 240 G HA2 -0.265 3.699 3.960 0.007 0.000 0.256 240 G HA3 -0.265 3.699 3.960 0.007 0.000 0.256 240 G C -0.312 174.589 174.900 0.001 0.000 1.380 240 G CA 0.074 45.230 45.100 0.093 0.000 0.904 240 G HN 0.737 nan 8.290 nan 0.000 0.563 241 K N -0.342 120.056 120.400 -0.004 0.000 2.286 241 K HA 0.233 4.557 4.320 0.007 0.000 0.256 241 K C 0.296 176.866 176.600 -0.049 0.000 0.999 241 K CA 0.077 56.376 56.287 0.021 0.000 0.908 241 K CB 0.182 32.691 32.500 0.016 0.000 0.981 241 K HN 0.579 nan 8.250 nan 0.000 0.500 242 H N 1.288 120.464 119.070 0.178 0.000 2.624 242 H HA 0.168 4.727 4.556 0.005 0.000 0.233 242 H C -2.109 173.370 175.328 0.251 0.000 1.376 242 H CA -1.315 54.959 56.048 0.377 0.000 1.137 242 H CB 0.578 30.476 29.762 0.226 0.000 1.867 242 H HN 0.596 nan 8.280 nan 0.000 0.547 243 P HA 0.262 nan 4.420 nan 0.000 0.341 243 P C -0.363 176.983 177.300 0.078 0.000 1.349 243 P CA -0.480 62.662 63.100 0.070 0.000 0.830 243 P CB 1.975 33.675 31.700 0.001 0.000 1.986 244 V N -1.394 118.582 119.914 0.103 0.000 2.674 244 V HA 0.201 4.325 4.120 0.007 0.000 0.279 244 V C -0.786 175.355 176.094 0.078 0.000 1.051 244 V CA -0.521 61.821 62.300 0.070 0.000 0.912 244 V CB 0.348 32.303 31.823 0.219 0.000 1.044 244 V HN 0.729 nan 8.190 nan 0.000 0.464 245 T N 5.921 120.448 114.554 -0.045 0.000 3.173 245 T HA -0.067 4.287 4.350 0.007 0.000 0.441 245 T C -1.735 173.017 174.700 0.085 0.000 0.771 245 T CA 0.012 62.107 62.100 -0.008 0.000 2.303 245 T CB -1.008 67.850 68.868 -0.017 0.000 1.682 245 T HN 0.640 nan 8.240 nan 0.000 0.651 246 P HA -0.174 nan 4.420 nan 0.000 0.018 246 P C 0.308 177.700 177.300 0.154 0.000 0.594 246 P CA 1.198 64.338 63.100 0.067 0.000 1.030 246 P CB -0.541 31.181 31.700 0.037 0.000 1.895 247 W N 0.501 121.787 121.300 -0.023 0.000 2.901 247 W HA 0.388 5.053 4.660 0.007 0.000 0.281 247 W C 0.775 177.297 176.519 0.005 0.000 1.167 247 W CA 1.568 58.907 57.345 -0.009 0.000 1.506 247 W CB 0.318 29.773 29.460 -0.008 0.000 0.985 247 W HN 0.252 nan 8.180 nan 0.000 0.590 248 G N 1.514 110.236 108.800 -0.131 0.000 3.137 248 G HA2 -0.182 3.783 3.960 0.007 0.000 0.686 248 G HA3 -0.182 3.783 3.960 0.007 0.000 0.686 248 G C -0.028 174.551 174.900 -0.535 0.000 0.988 248 G CA -0.343 44.599 45.100 -0.264 0.000 0.789 248 G HN 0.414 nan 8.290 nan 0.000 0.544 249 V N 2.633 122.367 119.914 -0.299 0.000 2.949 249 V HA 0.088 4.212 4.120 0.007 0.000 0.245 249 V C 1.530 177.477 176.094 -0.245 0.000 1.086 249 V CA 2.228 64.341 62.300 -0.312 0.000 1.097 249 V CB -0.099 31.694 31.823 -0.051 0.000 0.762 249 V HN 0.961 nan 8.190 nan 0.000 0.470 250 Q N 1.179 120.885 119.800 -0.157 0.000 2.295 250 Q HA 0.503 4.848 4.340 0.007 0.000 0.259 250 Q C 0.574 176.494 176.000 -0.134 0.000 0.976 250 Q CA 0.611 56.348 55.803 -0.109 0.000 0.923 250 Q CB 0.601 29.305 28.738 -0.057 0.000 1.185 250 Q HN 0.448 nan 8.270 nan 0.000 0.410 251 T N 0.375 114.863 114.554 -0.111 0.000 14.167 251 T HA -0.407 3.947 4.350 0.007 0.000 0.419 251 T C 0.628 175.245 174.700 -0.139 0.000 1.441 251 T CA 0.792 62.836 62.100 -0.094 0.000 2.332 251 T CB -1.478 67.351 68.868 -0.066 0.000 2.758 251 T HN 0.932 nan 8.240 nan 0.000 0.248 252 K N 0.480 120.813 120.400 -0.112 0.000 7.826 252 K HA 0.207 4.531 4.320 0.007 0.000 0.246 252 K C 0.550 177.123 176.600 -0.045 0.000 1.390 252 K CA 3.040 59.257 56.287 -0.116 0.000 1.014 252 K CB -1.735 30.611 32.500 -0.258 0.000 0.526 252 K HN 2.739 nan 8.250 nan 0.000 0.621 253 G N 0.532 109.321 108.800 -0.018 0.000 2.674 253 G HA2 0.319 4.283 3.960 0.007 0.000 0.686 253 G HA3 0.319 4.283 3.960 0.007 0.000 0.686 253 G C -1.053 173.908 174.900 0.101 0.000 1.195 253 G CA 0.070 45.196 45.100 0.044 0.000 0.776 253 G HN 0.408 nan 8.290 nan 0.000 0.654 254 K N -0.039 120.436 120.400 0.125 0.000 1.998 254 K HA 0.873 5.198 4.320 0.007 0.000 0.250 254 K C 0.115 176.769 176.600 0.089 0.000 0.935 254 K CA -0.485 55.886 56.287 0.141 0.000 0.795 254 K CB 0.436 33.063 32.500 0.211 0.000 1.581 254 K HN 1.151 nan 8.250 nan 0.000 0.493 255 K N 1.000 121.445 120.400 0.074 0.000 5.393 255 K HA -0.142 4.182 4.320 0.007 0.000 0.381 255 K C -1.523 175.101 176.600 0.040 0.000 1.015 255 K CA 0.644 56.960 56.287 0.047 0.000 1.190 255 K CB -1.525 31.001 32.500 0.045 0.000 1.752 255 K HN 0.615 nan 8.250 nan 0.000 0.409 256 T N 3.008 117.583 114.554 0.035 0.000 2.859 256 T HA 0.400 4.754 4.350 0.007 0.000 0.281 256 T C 0.431 175.143 174.700 0.021 0.000 1.005 256 T CA -0.524 61.594 62.100 0.029 0.000 1.025 256 T CB 1.510 70.397 68.868 0.030 0.000 0.977 256 T HN 0.538 nan 8.240 nan 0.000 0.458 257 R N 0.541 121.052 120.500 0.018 0.000 3.973 257 R HA -0.276 4.069 4.340 0.007 0.000 0.322 257 R C 2.025 178.332 176.300 0.012 0.000 1.238 257 R CA 0.874 56.983 56.100 0.014 0.000 0.937 257 R CB -2.600 27.707 30.300 0.012 0.000 1.340 257 R HN 0.958 nan 8.270 nan 0.000 0.552 258 S N 0.024 115.732 115.700 0.013 0.000 2.429 258 S HA -0.339 4.135 4.470 0.007 0.000 0.263 258 S C 1.230 175.835 174.600 0.007 0.000 1.084 258 S CA 1.953 60.159 58.200 0.010 0.000 1.284 258 S CB -0.160 63.047 63.200 0.012 0.000 1.192 258 S HN 0.600 nan 8.310 nan 0.000 0.436 259 N N -0.616 118.089 118.700 0.008 0.000 2.451 259 N HA 0.206 4.950 4.740 0.007 0.000 0.233 259 N C 0.888 176.403 175.510 0.008 0.000 1.718 259 N CA 0.290 53.344 53.050 0.006 0.000 1.506 259 N CB -0.581 37.908 38.487 0.004 0.000 1.111 259 N HN 0.281 nan 8.380 nan 0.000 1.023 260 K N 1.096 121.502 120.400 0.009 0.000 1.980 260 K HA -0.102 4.222 4.320 0.007 0.000 0.223 260 K C -0.137 176.471 176.600 0.014 0.000 1.052 260 K CA 2.858 59.151 56.287 0.011 0.000 0.974 260 K CB -0.121 32.385 32.500 0.011 0.000 0.734 260 K HN 0.479 nan 8.250 nan 0.000 0.447 261 R N -0.423 120.086 120.500 0.016 0.000 3.863 261 R HA -0.141 4.203 4.340 0.007 0.000 0.313 261 R C -0.796 175.516 176.300 0.021 0.000 1.202 261 R CA 0.983 57.095 56.100 0.020 0.000 0.852 261 R CB -3.179 27.132 30.300 0.018 0.000 1.292 261 R HN 0.527 nan 8.270 nan 0.000 0.519 262 T N -1.050 113.517 114.554 0.022 0.000 2.963 262 T HA 0.541 4.895 4.350 0.007 0.000 0.343 262 T C -0.358 174.360 174.700 0.029 0.000 1.146 262 T CA -0.295 61.820 62.100 0.024 0.000 1.016 262 T CB 1.345 70.225 68.868 0.021 0.000 1.046 262 T HN 0.356 nan 8.240 nan 0.000 0.496 263 D N 0.957 121.378 120.400 0.037 0.000 2.992 263 D HA 0.611 5.255 4.640 0.007 0.000 0.349 263 D C -0.860 175.478 176.300 0.063 0.000 1.393 263 D CA -0.916 53.112 54.000 0.045 0.000 0.887 263 D CB 0.925 41.749 40.800 0.039 0.000 1.447 263 D HN 0.618 nan 8.370 nan 0.000 0.524 264 K N -2.210 118.242 120.400 0.088 0.000 2.412 264 K HA 0.440 4.764 4.320 0.007 0.000 0.267 264 K C -0.543 176.200 176.600 0.239 0.000 0.923 264 K CA -0.728 55.638 56.287 0.131 0.000 0.747 264 K CB 1.056 33.636 32.500 0.133 0.000 1.450 264 K HN 0.521 nan 8.250 nan 0.000 0.346 265 F N 0.711 120.667 119.950 0.011 0.000 2.534 265 F HA -0.417 4.114 4.527 0.007 0.000 0.744 265 F C 0.583 176.389 175.800 0.010 0.000 0.486 265 F CA 3.134 61.141 58.000 0.011 0.000 0.741 265 F CB -1.527 37.480 39.000 0.012 0.000 1.599 265 F HN 1.083 nan 8.300 nan 0.000 0.276 266 I N -1.991 118.813 120.570 0.389 0.000 8.646 266 I HA -0.131 4.043 4.170 0.007 0.000 0.126 266 I C -0.227 175.993 176.117 0.171 0.000 1.752 266 I CA 0.009 61.438 61.300 0.215 0.000 2.180 266 I CB -1.031 37.039 38.000 0.117 0.000 3.678 266 I HN 0.616 nan 8.210 nan 0.000 0.211 267 V N 3.416 123.400 119.914 0.117 0.000 3.369 267 V HA 0.691 4.815 4.120 0.007 0.000 0.309 267 V C 0.927 177.046 176.094 0.042 0.000 1.069 267 V CA 0.347 62.694 62.300 0.078 0.000 1.042 267 V CB 1.364 33.227 31.823 0.067 0.000 1.192 267 V HN 1.004 nan 8.190 nan 0.000 0.447 268 R N -1.435 119.081 120.500 0.026 0.000 5.225 268 R HA 0.410 4.755 4.340 0.007 0.000 0.088 268 R C -0.266 176.038 176.300 0.006 0.000 0.705 268 R CA -0.238 55.870 56.100 0.012 0.000 1.064 268 R CB 0.391 30.693 30.300 0.003 0.000 1.417 268 R HN 0.796 nan 8.270 nan 0.000 0.390 269 R N 0.000 120.502 120.500 0.003 0.000 2.786 269 R HA 0.000 4.344 4.340 0.007 0.000 0.208 269 R CA 0.000 56.100 56.100 0.000 0.000 0.921 269 R CB 0.000 30.301 30.300 0.002 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535