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 3dkv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVLMGLPG AGKGTQAERI VEKYGIPHIS TGDMFRAAMK EETPLGLEAK DATA SEQUENCE SYIDKGELVP DEVTIGIVRE RLSKSDCERG FLLDGFPRTV AQAEALEEIL DATA SEQUENCE EEMGRPIDYV INIQVDKEEL MERLTGRRIC SVCGTTYHLV FNPPKTPGIC DATA SEQUENCE DKDGGELYQR ADDNEETVTK RLEVNMKQTA PLLAFYDSKE VLVNVNGQQD DATA SEQUENCE IQDVFADVKV ILGGLKQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.068 176.300 -0.387 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.156 0.000 1.302 2 N N 2.720 121.127 118.700 -0.489 0.000 2.558 2 N HA 0.570 5.351 4.740 0.068 0.000 0.242 2 N C -1.286 173.920 175.510 -0.507 0.000 0.979 2 N CA -0.204 52.306 53.050 -0.900 0.000 0.931 2 N CB 1.407 39.459 38.487 -0.724 0.000 1.122 2 N HN 0.396 nan 8.380 nan 0.000 0.508 3 I N 1.580 121.917 120.570 -0.389 0.000 2.608 3 I HA 0.453 4.664 4.170 0.068 0.000 0.295 3 I C -0.002 176.145 176.117 0.050 0.000 1.049 3 I CA -0.956 60.280 61.300 -0.107 0.000 1.063 3 I CB 1.960 39.917 38.000 -0.072 0.000 1.248 3 I HN -0.032 nan 8.210 nan 0.000 0.424 4 V N 6.181 126.122 119.914 0.046 0.000 2.555 4 V HA 0.508 4.669 4.120 0.068 0.000 0.302 4 V C -0.061 176.059 176.094 0.043 0.000 1.038 4 V CA -0.660 61.688 62.300 0.081 0.000 0.887 4 V CB 2.507 34.330 31.823 0.001 0.000 0.991 4 V HN 0.428 nan 8.190 nan 0.000 0.434 5 L N 6.013 127.284 121.223 0.081 0.000 2.307 5 L HA 0.713 5.094 4.340 0.068 0.000 0.284 5 L C -0.139 176.770 176.870 0.065 0.000 1.023 5 L CA -0.359 54.519 54.840 0.063 0.000 0.810 5 L CB 1.530 43.637 42.059 0.080 0.000 1.231 5 L HN 0.709 nan 8.230 nan 0.000 0.423 6 M N 1.486 121.113 119.600 0.046 0.000 2.690 6 M HA 1.020 5.540 4.480 0.068 0.000 0.302 6 M C -0.378 175.953 176.300 0.051 0.000 1.234 6 M CA -0.584 54.749 55.300 0.056 0.000 0.853 6 M CB 2.677 35.313 32.600 0.061 0.000 1.748 6 M HN 0.528 nan 8.290 nan 0.000 0.469 7 G N 1.090 109.922 108.800 0.054 0.000 2.376 7 G HA2 0.360 4.361 3.960 0.068 0.000 0.302 7 G HA3 0.360 4.361 3.960 0.068 0.000 0.302 7 G C -1.645 173.284 174.900 0.049 0.000 1.586 7 G CA -1.208 43.920 45.100 0.046 0.000 0.907 7 G HN 0.897 nan 8.290 nan 0.000 0.655 8 L N 0.861 122.109 121.223 0.042 0.000 2.473 8 L HA 0.256 4.637 4.340 0.068 0.000 0.268 8 L C -1.688 175.212 176.870 0.049 0.000 1.215 8 L CA -1.354 53.512 54.840 0.043 0.000 0.823 8 L CB 0.462 42.542 42.059 0.036 0.000 1.099 8 L HN 0.248 nan 8.230 nan 0.000 0.483 9 P HA -0.023 nan 4.420 nan 0.000 0.258 9 P C 0.632 177.967 177.300 0.058 0.000 1.172 9 P CA 1.183 64.318 63.100 0.058 0.000 0.762 9 P CB 0.450 32.184 31.700 0.056 0.000 0.764 10 G N 3.253 112.090 108.800 0.062 0.000 2.194 10 G HA2 -0.319 3.681 3.960 0.068 0.000 0.236 10 G HA3 -0.319 3.681 3.960 0.068 0.000 0.236 10 G C 1.161 176.093 174.900 0.053 0.000 0.987 10 G CA 0.299 45.440 45.100 0.068 0.000 0.635 10 G HN 0.652 nan 8.290 nan 0.000 0.520 11 A N 0.027 122.873 122.820 0.043 0.000 2.070 11 A HA 0.467 4.827 4.320 0.068 0.000 0.220 11 A C 2.599 180.196 177.584 0.022 0.000 1.159 11 A CA 2.499 54.552 52.037 0.027 0.000 0.656 11 A CB -0.461 18.556 19.000 0.028 0.000 0.800 11 A HN 2.545 nan 8.150 nan 0.000 0.453 12 G N -1.455 107.364 108.800 0.032 0.000 2.147 12 G HA2 -0.160 3.840 3.960 0.068 0.000 0.128 12 G HA3 -0.160 3.840 3.960 0.068 0.000 0.128 12 G C 0.713 175.628 174.900 0.026 0.000 1.026 12 G CA 0.443 45.557 45.100 0.023 0.000 0.693 12 G HN 0.408 nan 8.290 nan 0.000 0.499 13 K N 0.110 120.535 120.400 0.042 0.000 2.009 13 K HA -0.073 4.287 4.320 0.068 0.000 0.210 13 K C 2.718 179.343 176.600 0.041 0.000 1.049 13 K CA 1.642 57.961 56.287 0.053 0.000 0.929 13 K CB -0.318 32.230 32.500 0.080 0.000 0.714 13 K HN 0.392 nan 8.250 nan 0.000 0.440 14 G N 0.542 109.372 108.800 0.049 0.000 2.408 14 G HA2 -0.214 3.787 3.960 0.068 0.000 0.217 14 G HA3 -0.214 3.787 3.960 0.068 0.000 0.217 14 G C 1.495 176.370 174.900 -0.041 0.000 1.150 14 G CA 1.157 46.280 45.100 0.039 0.000 0.776 14 G HN 0.217 nan 8.290 nan 0.000 0.542 15 T N 0.944 115.474 114.554 -0.040 0.000 2.708 15 T HA -0.118 4.273 4.350 0.068 0.000 0.266 15 T C 2.520 177.150 174.700 -0.116 0.000 1.037 15 T CA 1.403 63.453 62.100 -0.083 0.000 1.146 15 T CB -0.140 68.696 68.868 -0.054 0.000 0.865 15 T HN 0.162 nan 8.240 nan 0.000 0.435 16 Q N 0.733 120.495 119.800 -0.062 0.000 2.079 16 Q HA 0.102 4.483 4.340 0.068 0.000 0.200 16 Q C 2.745 178.698 176.000 -0.079 0.000 0.974 16 Q CA 1.378 57.158 55.803 -0.038 0.000 0.840 16 Q CB -0.791 27.985 28.738 0.062 0.000 0.898 16 Q HN 0.569 nan 8.270 nan 0.000 0.430 17 A N 1.477 124.232 122.820 -0.108 0.000 1.908 17 A HA -0.228 4.133 4.320 0.068 0.000 0.218 17 A C 2.008 179.413 177.584 -0.298 0.000 1.181 17 A CA 1.620 53.522 52.037 -0.226 0.000 0.627 17 A CB -0.473 18.282 19.000 -0.409 0.000 0.818 17 A HN 0.390 nan 8.150 nan 0.000 0.445 18 E N -0.776 119.259 120.200 -0.275 0.000 2.110 18 E HA -0.189 4.201 4.350 0.068 0.000 0.193 18 E C 2.337 178.791 176.600 -0.242 0.000 0.988 18 E CA 1.139 57.397 56.400 -0.236 0.000 0.804 18 E CB -0.126 29.462 29.700 -0.187 0.000 0.745 18 E HN 0.567 nan 8.360 nan 0.000 0.458 19 R N 0.207 120.492 120.500 -0.358 0.000 2.090 19 R HA -0.018 4.363 4.340 0.068 0.000 0.228 19 R C 2.351 178.462 176.300 -0.315 0.000 1.110 19 R CA 0.735 56.457 56.100 -0.631 0.000 0.973 19 R CB -0.095 29.342 30.300 -1.439 0.000 0.869 19 R HN 0.153 nan 8.270 nan 0.000 0.440 20 I N -0.039 120.532 120.570 0.002 0.000 2.202 20 I HA -0.262 3.949 4.170 0.068 0.000 0.242 20 I C 2.095 178.359 176.117 0.245 0.000 1.091 20 I CA 1.107 62.624 61.300 0.362 0.000 1.368 20 I CB -0.197 37.968 38.000 0.276 0.000 1.058 20 I HN -0.028 nan 8.210 nan 0.000 0.410 21 V N 0.742 120.694 119.914 0.062 0.000 2.287 21 V HA -0.327 3.834 4.120 0.068 0.000 0.248 21 V C 2.495 178.609 176.094 0.033 0.000 1.053 21 V CA 2.268 64.599 62.300 0.051 0.000 1.027 21 V CB -0.665 31.152 31.823 -0.010 0.000 0.646 21 V HN 0.512 nan 8.190 nan 0.000 0.447 22 E N 0.208 120.391 120.200 -0.028 0.000 2.110 22 E HA -0.300 4.090 4.350 0.068 0.000 0.193 22 E C 2.188 178.752 176.600 -0.060 0.000 0.988 22 E CA 1.649 58.020 56.400 -0.049 0.000 0.804 22 E CB 0.007 29.651 29.700 -0.094 0.000 0.745 22 E HN 0.517 nan 8.360 nan 0.000 0.458 23 K N -0.469 119.880 120.400 -0.084 0.000 2.044 23 K HA -0.112 4.249 4.320 0.068 0.000 0.204 23 K C 1.281 177.651 176.600 -0.382 0.000 1.049 23 K CA 1.437 57.563 56.287 -0.267 0.000 0.945 23 K CB -0.176 32.110 32.500 -0.357 0.000 0.724 23 K HN 0.175 nan 8.250 nan 0.000 0.440 24 Y N -0.656 119.687 120.300 0.071 0.000 2.449 24 Y HA 0.326 4.917 4.550 0.067 0.000 0.254 24 Y C 0.951 176.869 175.900 0.030 0.000 1.140 24 Y CA 0.015 58.142 58.100 0.045 0.000 1.272 24 Y CB 0.738 39.225 38.460 0.044 0.000 1.114 24 Y HN 0.229 nan 8.280 nan 0.000 0.525 25 G N 2.070 110.950 108.800 0.133 0.000 2.314 25 G HA2 -0.278 3.723 3.960 0.068 0.000 0.292 25 G HA3 -0.278 3.723 3.960 0.068 0.000 0.292 25 G C -0.025 174.935 174.900 0.100 0.000 1.059 25 G CA 0.544 45.699 45.100 0.092 0.000 0.982 25 G HN 0.497 nan 8.290 nan 0.000 0.505 26 I N -2.685 117.954 120.570 0.116 0.000 2.646 26 I HA 0.779 4.990 4.170 0.068 0.000 0.299 26 I C -2.255 173.938 176.117 0.126 0.000 1.036 26 I CA -3.376 57.988 61.300 0.107 0.000 1.074 26 I CB 2.388 40.437 38.000 0.081 0.000 1.258 26 I HN -0.089 nan 8.210 nan 0.000 0.430 27 P HA 0.091 nan 4.420 nan 0.000 0.275 27 P C -1.045 176.385 177.300 0.216 0.000 1.227 27 P CA 0.311 63.502 63.100 0.152 0.000 0.781 27 P CB 0.428 32.202 31.700 0.124 0.000 0.906 28 H N 3.061 122.174 119.070 0.071 0.000 2.690 28 H HA 0.350 4.951 4.556 0.075 0.000 0.314 28 H C -0.446 174.907 175.328 0.042 0.000 1.069 28 H CA -0.550 55.537 56.048 0.065 0.000 1.436 28 H CB 0.229 30.016 29.762 0.043 0.000 1.462 28 H HN 0.291 nan 8.280 nan 0.000 0.511 29 I N 4.758 125.375 120.570 0.079 0.000 2.420 29 I HA 0.064 4.275 4.170 0.068 0.000 0.282 29 I C -0.341 175.676 176.117 -0.167 0.000 1.019 29 I CA -0.288 60.949 61.300 -0.105 0.000 1.130 29 I CB 1.554 39.506 38.000 -0.079 0.000 1.262 29 I HN 0.394 nan 8.210 nan 0.000 0.454 30 S N 3.454 118.958 115.700 -0.327 0.000 2.530 30 S HA 0.272 4.783 4.470 0.068 0.000 0.322 30 S C 1.144 175.621 174.600 -0.205 0.000 1.085 30 S CA -0.472 57.586 58.200 -0.236 0.000 1.096 30 S CB 1.062 64.064 63.200 -0.331 0.000 0.988 30 S HN 0.748 nan 8.310 nan 0.000 0.466 31 T N 3.083 117.548 114.554 -0.148 0.000 2.788 31 T HA -0.014 4.376 4.350 0.068 0.000 0.268 31 T C 2.082 176.669 174.700 -0.189 0.000 1.044 31 T CA 1.332 63.259 62.100 -0.288 0.000 1.139 31 T CB -1.089 67.695 68.868 -0.140 0.000 0.867 31 T HN 0.732 nan 8.240 nan 0.000 0.454 32 G N 1.930 110.761 108.800 0.050 0.000 2.491 32 G HA2 -0.281 3.719 3.960 0.068 0.000 0.218 32 G HA3 -0.281 3.719 3.960 0.068 0.000 0.218 32 G C 1.368 176.315 174.900 0.077 0.000 1.180 32 G CA 1.184 46.371 45.100 0.146 0.000 0.774 32 G HN 0.433 nan 8.290 nan 0.000 0.562 33 D N 0.300 120.688 120.400 -0.020 0.000 2.097 33 D HA -0.067 4.614 4.640 0.068 0.000 0.195 33 D C 2.738 179.003 176.300 -0.058 0.000 0.989 33 D CA 0.835 54.814 54.000 -0.035 0.000 0.827 33 D CB -0.343 40.398 40.800 -0.098 0.000 0.966 33 D HN 0.306 nan 8.370 nan 0.000 0.456 34 M N -0.483 119.019 119.600 -0.164 0.000 2.082 34 M HA -0.174 4.347 4.480 0.068 0.000 0.258 34 M C 2.266 178.493 176.300 -0.122 0.000 1.069 34 M CA 1.436 56.608 55.300 -0.212 0.000 1.102 34 M CB -0.529 31.839 32.600 -0.387 0.000 1.336 34 M HN 0.007 nan 8.290 nan 0.000 0.404 35 F N -0.106 119.834 119.950 -0.017 0.000 2.102 35 F HA -0.196 4.320 4.527 -0.018 0.000 0.298 35 F C 2.696 178.503 175.800 0.013 0.000 1.105 35 F CA 1.057 59.058 58.000 0.002 0.000 1.239 35 F CB -0.334 38.676 39.000 0.016 0.000 0.991 35 F HN 0.055 nan 8.300 nan 0.000 0.474 36 R N 0.189 120.815 120.500 0.210 0.000 2.096 36 R HA -0.125 4.255 4.340 0.068 0.000 0.235 36 R C 2.416 178.767 176.300 0.085 0.000 1.127 36 R CA 1.021 57.201 56.100 0.134 0.000 0.968 36 R CB -0.647 29.727 30.300 0.124 0.000 0.861 36 R HN 0.277 nan 8.270 nan 0.000 0.440 37 A N 1.268 124.124 122.820 0.059 0.000 1.877 37 A HA -0.143 4.218 4.320 0.068 0.000 0.216 37 A C 2.368 179.973 177.584 0.035 0.000 1.186 37 A CA 1.769 53.823 52.037 0.029 0.000 0.620 37 A CB -0.655 18.346 19.000 0.002 0.000 0.822 37 A HN 0.397 nan 8.150 nan 0.000 0.443 38 A N -0.818 122.035 122.820 0.055 0.000 1.933 38 A HA -0.108 4.253 4.320 0.068 0.000 0.218 38 A C 2.249 179.873 177.584 0.067 0.000 1.175 38 A CA 1.818 53.894 52.037 0.064 0.000 0.628 38 A CB -0.527 18.533 19.000 0.100 0.000 0.814 38 A HN 0.539 nan 8.150 nan 0.000 0.444 39 M N -0.897 118.752 119.600 0.083 0.000 2.086 39 M HA -0.173 4.347 4.480 0.068 0.000 0.261 39 M C 2.296 178.617 176.300 0.036 0.000 1.067 39 M CA 1.987 57.323 55.300 0.060 0.000 1.116 39 M CB -0.277 32.364 32.600 0.068 0.000 1.348 39 M HN 0.374 nan 8.290 nan 0.000 0.407 40 K N 0.338 120.756 120.400 0.030 0.000 2.103 40 K HA -0.188 4.173 4.320 0.068 0.000 0.207 40 K C 1.538 178.142 176.600 0.006 0.000 1.048 40 K CA 1.474 57.767 56.287 0.009 0.000 0.930 40 K CB 0.011 32.511 32.500 0.000 0.000 0.716 40 K HN 0.414 nan 8.250 nan 0.000 0.444 41 E N 0.191 120.398 120.200 0.012 0.000 2.427 41 E HA -0.079 4.312 4.350 0.068 0.000 0.196 41 E C -0.559 176.047 176.600 0.011 0.000 1.028 41 E CA 0.188 56.593 56.400 0.009 0.000 0.864 41 E CB 0.269 29.975 29.700 0.010 0.000 0.813 41 E HN 0.250 nan 8.360 nan 0.000 0.514 42 E N 0.968 121.178 120.200 0.017 0.000 2.389 42 E HA -0.181 4.210 4.350 0.068 0.000 0.243 42 E C -0.268 176.343 176.600 0.018 0.000 1.154 42 E CA 0.516 56.926 56.400 0.017 0.000 0.723 42 E CB -1.905 27.801 29.700 0.010 0.000 1.261 42 E HN 0.337 nan 8.360 nan 0.000 0.390 43 T N -3.426 111.142 114.554 0.025 0.000 2.813 43 T HA 0.245 4.636 4.350 0.068 0.000 0.297 43 T C -1.459 173.258 174.700 0.030 0.000 1.036 43 T CA -1.351 60.764 62.100 0.024 0.000 1.044 43 T CB 1.174 70.058 68.868 0.027 0.000 0.993 43 T HN -0.266 nan 8.240 nan 0.000 0.535 44 P HA -0.094 nan 4.420 nan 0.000 0.216 44 P C 1.852 179.178 177.300 0.043 0.000 1.153 44 P CA 0.428 63.546 63.100 0.029 0.000 0.858 44 P CB -0.076 31.638 31.700 0.024 0.000 0.789 45 L N -0.426 120.829 121.223 0.053 0.000 2.046 45 L HA -0.094 4.286 4.340 0.068 0.000 0.208 45 L C 2.116 179.046 176.870 0.099 0.000 1.077 45 L CA 2.664 57.552 54.840 0.081 0.000 0.747 45 L CB -1.641 40.472 42.059 0.091 0.000 0.896 45 L HN 0.054 nan 8.230 nan 0.000 0.432 46 G N 0.127 108.980 108.800 0.089 0.000 2.418 46 G HA2 -0.241 3.760 3.960 0.068 0.000 0.217 46 G HA3 -0.241 3.760 3.960 0.068 0.000 0.217 46 G C 1.671 176.606 174.900 0.058 0.000 1.158 46 G CA 0.777 45.931 45.100 0.090 0.000 0.771 46 G HN 0.418 nan 8.290 nan 0.000 0.545 47 L N -0.010 121.239 121.223 0.043 0.000 2.141 47 L HA 0.010 4.391 4.340 0.068 0.000 0.209 47 L C 2.740 179.628 176.870 0.030 0.000 1.094 47 L CA 1.050 55.906 54.840 0.027 0.000 0.763 47 L CB -0.247 41.823 42.059 0.019 0.000 0.908 47 L HN 0.312 nan 8.230 nan 0.000 0.437 48 E N 0.504 120.733 120.200 0.049 0.000 2.072 48 E HA -0.206 4.185 4.350 0.068 0.000 0.190 48 E C 2.217 178.886 176.600 0.114 0.000 0.982 48 E CA 1.118 57.566 56.400 0.079 0.000 0.803 48 E CB 0.107 29.858 29.700 0.084 0.000 0.755 48 E HN 0.446 nan 8.360 nan 0.000 0.453 49 A N 1.628 124.470 122.820 0.037 0.000 1.898 49 A HA -0.195 4.166 4.320 0.068 0.000 0.216 49 A C 2.100 179.677 177.584 -0.011 0.000 1.181 49 A CA 1.682 53.667 52.037 -0.087 0.000 0.620 49 A CB -0.457 18.386 19.000 -0.261 0.000 0.819 49 A HN 0.190 nan 8.150 nan 0.000 0.442 50 K N 0.061 120.464 120.400 0.006 0.000 2.074 50 K HA -0.173 4.188 4.320 0.068 0.000 0.209 50 K C 2.169 178.757 176.600 -0.021 0.000 1.048 50 K CA 1.786 58.074 56.287 0.001 0.000 0.926 50 K CB -0.224 32.280 32.500 0.006 0.000 0.713 50 K HN 0.424 nan 8.250 nan 0.000 0.444 51 S N -0.238 115.428 115.700 -0.056 0.000 2.370 51 S HA -0.158 4.353 4.470 0.068 0.000 0.226 51 S C 1.699 176.146 174.600 -0.256 0.000 1.033 51 S CA 1.524 59.612 58.200 -0.186 0.000 1.011 51 S CB -0.373 62.641 63.200 -0.310 0.000 0.852 51 S HN 0.367 nan 8.310 nan 0.000 0.457 52 Y N 1.113 121.360 120.300 -0.089 0.000 2.176 52 Y HA 0.122 4.709 4.550 0.062 0.000 0.291 52 Y C 2.232 178.083 175.900 -0.081 0.000 1.122 52 Y CA 0.514 58.559 58.100 -0.092 0.000 1.128 52 Y CB -0.489 37.889 38.460 -0.135 0.000 1.005 52 Y HN 0.144 nan 8.280 nan 0.000 0.509 53 I N 0.141 120.748 120.570 0.063 0.000 2.208 53 I HA -0.327 3.884 4.170 0.068 0.000 0.245 53 I C 1.703 177.836 176.117 0.027 0.000 1.097 53 I CA 1.561 62.876 61.300 0.024 0.000 1.363 53 I CB -0.390 37.609 38.000 -0.000 0.000 1.051 53 I HN 0.215 nan 8.210 nan 0.000 0.413 54 D N 1.042 121.448 120.400 0.009 0.000 2.182 54 D HA -0.167 4.514 4.640 0.068 0.000 0.201 54 D C 1.994 178.295 176.300 0.001 0.000 0.986 54 D CA 1.259 55.261 54.000 0.004 0.000 0.847 54 D CB -0.136 40.656 40.800 -0.013 0.000 0.942 54 D HN 0.343 nan 8.370 nan 0.000 0.467 55 K N -0.790 119.605 120.400 -0.008 0.000 2.426 55 K HA 0.182 4.542 4.320 0.068 0.000 0.193 55 K C 1.145 177.755 176.600 0.017 0.000 1.028 55 K CA 0.508 56.791 56.287 -0.006 0.000 1.047 55 K CB 0.631 33.113 32.500 -0.030 0.000 0.821 55 K HN 0.125 nan 8.250 nan 0.000 0.513 56 G N 2.094 110.913 108.800 0.030 0.000 2.148 56 G HA2 -0.284 3.717 3.960 0.068 0.000 0.254 56 G HA3 -0.284 3.717 3.960 0.068 0.000 0.254 56 G C -0.350 174.581 174.900 0.051 0.000 0.981 56 G CA 0.156 45.280 45.100 0.041 0.000 0.670 56 G HN 0.383 nan 8.290 nan 0.000 0.528 57 E N -0.604 119.637 120.200 0.069 0.000 2.283 57 E HA 0.594 4.984 4.350 0.068 0.000 0.267 57 E C 0.852 177.508 176.600 0.093 0.000 1.045 57 E CA -0.874 55.585 56.400 0.098 0.000 0.884 57 E CB 1.005 30.799 29.700 0.157 0.000 1.106 57 E HN 0.274 nan 8.360 nan 0.000 0.408 58 L N 2.063 123.316 121.223 0.051 0.000 2.453 58 L HA 0.073 4.453 4.340 0.068 0.000 0.272 58 L C -0.161 176.599 176.870 -0.182 0.000 1.182 58 L CA -0.463 54.362 54.840 -0.024 0.000 0.858 58 L CB 0.328 42.374 42.059 -0.022 0.000 1.120 58 L HN 0.276 nan 8.230 nan 0.000 0.474 59 V N 4.728 124.461 119.914 -0.302 0.000 2.655 59 V HA 0.044 4.204 4.120 0.068 0.000 0.300 59 V C -1.738 174.075 176.094 -0.468 0.000 1.044 59 V CA -1.154 60.770 62.300 -0.626 0.000 1.095 59 V CB 0.354 31.717 31.823 -0.766 0.000 0.952 59 V HN 0.675 nan 8.190 nan 0.000 0.485 60 P HA -0.039 nan 4.420 nan 0.000 0.266 60 P C 0.447 177.680 177.300 -0.112 0.000 1.180 60 P CA 0.245 63.162 63.100 -0.305 0.000 0.765 60 P CB 0.413 31.943 31.700 -0.282 0.000 0.806 61 D N 1.737 122.105 120.400 -0.053 0.000 2.123 61 D HA -0.185 4.496 4.640 0.068 0.000 0.196 61 D C 1.612 177.939 176.300 0.045 0.000 0.992 61 D CA 1.359 55.370 54.000 0.017 0.000 0.833 61 D CB -0.195 40.604 40.800 -0.002 0.000 0.954 61 D HN 0.619 nan 8.370 nan 0.000 0.455 62 E N 0.752 120.959 120.200 0.012 0.000 2.038 62 E HA -0.179 4.212 4.350 0.068 0.000 0.195 62 E C 2.245 178.864 176.600 0.033 0.000 1.000 62 E CA 1.976 58.388 56.400 0.020 0.000 0.803 62 E CB 0.115 29.818 29.700 0.006 0.000 0.750 62 E HN 0.190 nan 8.360 nan 0.000 0.448 63 V N -0.741 119.193 119.914 0.034 0.000 2.407 63 V HA -0.193 3.968 4.120 0.068 0.000 0.248 63 V C 2.281 178.436 176.094 0.102 0.000 1.055 63 V CA 2.123 64.462 62.300 0.064 0.000 1.049 63 V CB -1.295 30.578 31.823 0.083 0.000 0.662 63 V HN 0.194 nan 8.190 nan 0.000 0.455 64 T N 1.143 115.794 114.554 0.161 0.000 2.708 64 T HA -0.041 4.349 4.350 0.068 0.000 0.266 64 T C 1.902 176.607 174.700 0.007 0.000 1.037 64 T CA 2.264 64.484 62.100 0.201 0.000 1.146 64 T CB -0.428 68.644 68.868 0.340 0.000 0.865 64 T HN 0.453 nan 8.240 nan 0.000 0.435 65 I N 1.285 121.912 120.570 0.096 0.000 2.208 65 I HA -0.132 4.079 4.170 0.068 0.000 0.245 65 I C 2.879 178.945 176.117 -0.084 0.000 1.097 65 I CA 1.297 62.627 61.300 0.051 0.000 1.363 65 I CB -0.750 37.331 38.000 0.135 0.000 1.051 65 I HN 0.325 nan 8.210 nan 0.000 0.413 66 G N 1.893 110.665 108.800 -0.048 0.000 2.446 66 G HA2 -0.266 3.735 3.960 0.068 0.000 0.217 66 G HA3 -0.266 3.735 3.960 0.068 0.000 0.217 66 G C 1.651 176.475 174.900 -0.125 0.000 1.168 66 G CA 1.221 46.281 45.100 -0.066 0.000 0.771 66 G HN 0.607 nan 8.290 nan 0.000 0.551 67 I N -1.269 119.204 120.570 -0.162 0.000 2.394 67 I HA -0.011 4.199 4.170 0.068 0.000 0.251 67 I C 2.320 178.253 176.117 -0.306 0.000 1.136 67 I CA 0.679 61.847 61.300 -0.220 0.000 1.425 67 I CB -0.370 37.471 38.000 -0.265 0.000 1.079 67 I HN 0.018 nan 8.210 nan 0.000 0.425 68 V N 1.481 121.140 119.914 -0.425 0.000 2.379 68 V HA -0.161 3.999 4.120 0.068 0.000 0.245 68 V C 2.874 178.751 176.094 -0.362 0.000 1.044 68 V CA 1.938 63.914 62.300 -0.539 0.000 1.036 68 V CB -0.895 30.291 31.823 -1.061 0.000 0.664 68 V HN 0.472 nan 8.190 nan 0.000 0.453 69 R N 0.260 120.603 120.500 -0.261 0.000 2.083 69 R HA -0.262 4.119 4.340 0.068 0.000 0.237 69 R C 2.346 178.556 176.300 -0.150 0.000 1.137 69 R CA 2.379 58.380 56.100 -0.164 0.000 0.951 69 R CB -0.301 29.940 30.300 -0.098 0.000 0.851 69 R HN 0.659 nan 8.270 nan 0.000 0.434 70 E N -0.142 119.972 120.200 -0.145 0.000 2.058 70 E HA -0.272 4.119 4.350 0.068 0.000 0.194 70 E C 2.116 178.637 176.600 -0.132 0.000 0.997 70 E CA 1.483 57.812 56.400 -0.119 0.000 0.801 70 E CB -0.059 29.573 29.700 -0.112 0.000 0.746 70 E HN 0.096 nan 8.360 nan 0.000 0.450 71 R N 0.566 120.960 120.500 -0.175 0.000 2.081 71 R HA -0.072 4.309 4.340 0.068 0.000 0.235 71 R C 2.190 178.389 176.300 -0.169 0.000 1.131 71 R CA 1.291 57.287 56.100 -0.173 0.000 0.960 71 R CB -0.537 29.633 30.300 -0.217 0.000 0.856 71 R HN 0.267 nan 8.270 nan 0.000 0.436 72 L N 0.518 121.611 121.223 -0.216 0.000 2.376 72 L HA -0.039 4.342 4.340 0.068 0.000 0.219 72 L C 1.942 178.733 176.870 -0.131 0.000 1.133 72 L CA 1.234 55.934 54.840 -0.233 0.000 0.816 72 L CB -0.343 41.525 42.059 -0.318 0.000 0.933 72 L HN 0.330 nan 8.230 nan 0.000 0.449 73 S N -1.694 113.945 115.700 -0.102 0.000 2.561 73 S HA 0.020 4.531 4.470 0.068 0.000 0.225 73 S C 0.897 175.472 174.600 -0.043 0.000 0.977 73 S CA -0.100 58.063 58.200 -0.061 0.000 0.926 73 S CB -0.136 63.031 63.200 -0.055 0.000 0.769 73 S HN 0.102 nan 8.310 nan 0.000 0.533 74 K N 1.987 122.357 120.400 -0.049 0.000 2.295 74 K HA 0.310 4.671 4.320 0.068 0.000 0.270 74 K C 1.133 177.728 176.600 -0.008 0.000 1.011 74 K CA -0.012 56.257 56.287 -0.029 0.000 0.953 74 K CB 0.735 33.215 32.500 -0.035 0.000 0.956 74 K HN 0.121 nan 8.250 nan 0.000 0.477 75 S N 1.698 117.398 115.700 0.001 0.000 2.383 75 S HA -0.180 4.331 4.470 0.068 0.000 0.229 75 S C 1.278 175.895 174.600 0.028 0.000 1.030 75 S CA 1.832 60.040 58.200 0.013 0.000 1.002 75 S CB -0.184 63.022 63.200 0.011 0.000 0.829 75 S HN 0.712 nan 8.310 nan 0.000 0.467 76 D N 0.882 121.299 120.400 0.029 0.000 2.218 76 D HA -0.095 4.586 4.640 0.068 0.000 0.204 76 D C 1.622 177.968 176.300 0.078 0.000 0.976 76 D CA 0.740 54.768 54.000 0.046 0.000 0.853 76 D CB -1.082 39.744 40.800 0.042 0.000 0.939 76 D HN 0.392 nan 8.370 nan 0.000 0.481 77 C N 0.901 120.252 119.300 0.086 0.000 2.449 77 C HA 0.009 4.510 4.460 0.068 0.000 0.283 77 C C 2.315 177.417 174.990 0.186 0.000 1.453 77 C CA 0.103 59.222 59.018 0.168 0.000 1.779 77 C CB -1.105 26.691 27.740 0.094 0.000 1.779 77 C HN 0.383 nan 8.230 nan 0.000 0.546 78 E N 1.191 121.455 120.200 0.107 0.000 2.160 78 E HA -0.244 4.147 4.350 0.068 0.000 0.195 78 E C 2.243 178.889 176.600 0.076 0.000 0.991 78 E CA 1.151 57.602 56.400 0.086 0.000 0.810 78 E CB -0.216 29.515 29.700 0.053 0.000 0.742 78 E HN 0.774 nan 8.360 nan 0.000 0.466 79 R N 0.362 120.904 120.500 0.072 0.000 2.297 79 R HA 0.178 4.559 4.340 0.068 0.000 0.197 79 R C 0.763 177.075 176.300 0.020 0.000 0.943 79 R CA 0.721 56.847 56.100 0.043 0.000 1.038 79 R CB 0.401 30.727 30.300 0.043 0.000 0.957 79 R HN 0.083 nan 8.270 nan 0.000 0.484 80 G N 0.375 109.205 108.800 0.049 0.000 2.347 80 G HA2 0.232 4.233 3.960 0.068 0.000 0.341 80 G HA3 0.232 4.233 3.960 0.068 0.000 0.341 80 G C -1.270 173.674 174.900 0.072 0.000 1.287 80 G CA -0.617 44.429 45.100 -0.090 0.000 0.984 80 G HN 0.329 nan 8.290 nan 0.000 0.526 81 F N -2.357 117.612 119.950 0.033 0.000 2.769 81 F HA 0.760 5.332 4.527 0.076 0.000 0.313 81 F C -1.662 174.173 175.800 0.058 0.000 1.146 81 F CA -1.507 56.521 58.000 0.047 0.000 0.934 81 F CB 1.531 40.553 39.000 0.037 0.000 1.283 81 F HN 0.853 nan 8.300 nan 0.000 0.443 82 L N 3.960 125.393 121.223 0.349 0.000 2.377 82 L HA 0.565 4.946 4.340 0.068 0.000 0.270 82 L C -1.589 175.495 176.870 0.356 0.000 0.991 82 L CA -0.513 54.487 54.840 0.268 0.000 0.851 82 L CB 1.224 43.386 42.059 0.172 0.000 1.218 82 L HN 0.802 nan 8.230 nan 0.000 0.420 83 L N 4.674 126.123 121.223 0.377 0.000 2.290 83 L HA 0.310 4.691 4.340 0.068 0.000 0.284 83 L C -0.262 176.758 176.870 0.251 0.000 1.078 83 L CA -0.069 54.948 54.840 0.295 0.000 0.815 83 L CB 1.256 43.516 42.059 0.334 0.000 1.162 83 L HN 0.542 nan 8.230 nan 0.000 0.435 84 D N 2.865 123.404 120.400 0.232 0.000 2.471 84 D HA 0.420 5.101 4.640 0.068 0.000 0.245 84 D C 0.727 177.137 176.300 0.184 0.000 1.116 84 D CA 0.137 54.270 54.000 0.223 0.000 0.853 84 D CB 1.539 42.554 40.800 0.358 0.000 1.123 84 D HN 0.671 nan 8.370 nan 0.000 0.540 85 G N 3.099 112.002 108.800 0.172 0.000 2.143 85 G HA2 -0.234 3.767 3.960 0.068 0.000 0.249 85 G HA3 -0.234 3.767 3.960 0.068 0.000 0.249 85 G C -0.103 174.935 174.900 0.229 0.000 0.981 85 G CA 0.344 45.544 45.100 0.166 0.000 0.665 85 G HN 0.525 nan 8.290 nan 0.000 0.528 86 F N 1.799 121.787 119.950 0.063 0.000 2.581 86 F HA 0.680 5.255 4.527 0.080 0.000 0.311 86 F C -2.413 173.436 175.800 0.082 0.000 1.113 86 F CA -2.217 55.817 58.000 0.056 0.000 0.935 86 F CB 2.389 41.398 39.000 0.015 0.000 1.232 86 F HN -0.043 nan 8.300 nan 0.000 0.445 87 P HA 0.260 nan 4.420 nan 0.000 0.274 87 P C -0.867 176.249 177.300 -0.306 0.000 1.237 87 P CA -0.281 62.243 63.100 -0.959 0.000 0.793 87 P CB 1.126 32.380 31.700 -0.744 0.000 0.977 88 R N -0.531 119.820 120.500 -0.248 0.000 2.566 88 R HA 0.250 4.630 4.340 0.068 0.000 0.388 88 R C -0.199 176.042 176.300 -0.098 0.000 0.989 88 R CA -0.349 55.698 56.100 -0.088 0.000 1.164 88 R CB -0.165 30.138 30.300 0.004 0.000 1.459 88 R HN 0.502 nan 8.270 nan 0.000 0.553 89 T N -3.601 110.848 114.554 -0.175 0.000 2.896 89 T HA 0.306 4.697 4.350 0.068 0.000 0.297 89 T C 1.021 175.559 174.700 -0.271 0.000 1.108 89 T CA -0.740 61.262 62.100 -0.164 0.000 1.004 89 T CB 2.187 70.980 68.868 -0.125 0.000 1.159 89 T HN -0.196 nan 8.240 nan 0.000 0.499 90 V N 1.453 121.202 119.914 -0.275 0.000 2.490 90 V HA -0.080 4.081 4.120 0.068 0.000 0.250 90 V C 3.073 178.896 176.094 -0.452 0.000 1.061 90 V CA 2.415 64.442 62.300 -0.454 0.000 1.064 90 V CB -1.450 30.180 31.823 -0.322 0.000 0.670 90 V HN 1.072 nan 8.190 nan 0.000 0.461 91 A N -0.764 121.897 122.820 -0.265 0.000 1.933 91 A HA -0.283 4.078 4.320 0.068 0.000 0.218 91 A C 2.183 179.648 177.584 -0.199 0.000 1.175 91 A CA 1.876 53.797 52.037 -0.193 0.000 0.628 91 A CB -0.428 18.507 19.000 -0.108 0.000 0.814 91 A HN 0.618 nan 8.150 nan 0.000 0.444 92 Q N -0.686 118.972 119.800 -0.236 0.000 2.084 92 Q HA -0.080 4.301 4.340 0.068 0.000 0.202 92 Q C 2.418 178.201 176.000 -0.362 0.000 0.978 92 Q CA 1.338 56.976 55.803 -0.276 0.000 0.844 92 Q CB -0.379 28.067 28.738 -0.486 0.000 0.898 92 Q HN 0.689 nan 8.270 nan 0.000 0.426 93 A N 1.258 123.786 122.820 -0.486 0.000 1.902 93 A HA -0.231 4.130 4.320 0.068 0.000 0.217 93 A C 1.808 179.156 177.584 -0.393 0.000 1.181 93 A CA 1.501 53.230 52.037 -0.512 0.000 0.623 93 A CB -0.354 18.006 19.000 -1.067 0.000 0.818 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 E N -0.224 119.701 120.200 -0.459 0.000 2.072 94 E HA -0.074 4.317 4.350 0.068 0.000 0.191 94 E C 2.322 178.919 176.600 -0.006 0.000 0.985 94 E CA 0.909 57.225 56.400 -0.139 0.000 0.801 94 E CB -0.282 29.343 29.700 -0.125 0.000 0.750 94 E HN 0.614 nan 8.360 nan 0.000 0.452 95 A N 1.300 124.106 122.820 -0.023 0.000 1.898 95 A HA -0.162 4.199 4.320 0.068 0.000 0.216 95 A C 2.178 179.820 177.584 0.096 0.000 1.181 95 A CA 0.985 53.049 52.037 0.045 0.000 0.620 95 A CB -0.569 18.468 19.000 0.062 0.000 0.819 95 A HN 0.219 nan 8.150 nan 0.000 0.442 96 L N 0.086 121.387 121.223 0.130 0.000 2.042 96 L HA -0.187 4.193 4.340 0.068 0.000 0.210 96 L C 2.256 179.231 176.870 0.175 0.000 1.076 96 L CA 2.336 57.296 54.840 0.201 0.000 0.749 96 L CB -0.635 41.589 42.059 0.275 0.000 0.893 96 L HN 0.397 nan 8.230 nan 0.000 0.432 97 E N 0.001 120.310 120.200 0.182 0.000 2.085 97 E HA -0.257 4.133 4.350 0.068 0.000 0.194 97 E C 2.070 178.748 176.600 0.130 0.000 0.994 97 E CA 1.808 58.323 56.400 0.191 0.000 0.801 97 E CB -0.194 29.644 29.700 0.229 0.000 0.743 97 E HN 0.693 nan 8.360 nan 0.000 0.453 98 E N 0.468 120.731 120.200 0.104 0.000 2.047 98 E HA -0.116 4.275 4.350 0.068 0.000 0.191 98 E C 2.344 178.982 176.600 0.064 0.000 0.987 98 E CA 0.690 57.135 56.400 0.074 0.000 0.799 98 E CB -0.187 29.547 29.700 0.057 0.000 0.752 98 E HN 0.209 nan 8.360 nan 0.000 0.449 99 I N 1.198 121.808 120.570 0.066 0.000 2.118 99 I HA -0.324 3.887 4.170 0.068 0.000 0.241 99 I C 2.354 178.504 176.117 0.055 0.000 1.070 99 I CA 1.283 62.611 61.300 0.047 0.000 1.327 99 I CB -0.276 37.747 38.000 0.037 0.000 1.034 99 I HN 0.114 nan 8.210 nan 0.000 0.405 100 L N -0.003 121.272 121.223 0.087 0.000 2.141 100 L HA -0.181 4.200 4.340 0.068 0.000 0.209 100 L C 2.568 179.492 176.870 0.089 0.000 1.094 100 L CA 1.097 56.002 54.840 0.109 0.000 0.763 100 L CB -0.626 41.537 42.059 0.174 0.000 0.908 100 L HN 0.331 nan 8.230 nan 0.000 0.437 101 E N 0.850 121.097 120.200 0.079 0.000 2.058 101 E HA -0.268 4.123 4.350 0.068 0.000 0.194 101 E C 1.951 178.578 176.600 0.045 0.000 0.997 101 E CA 1.583 58.018 56.400 0.058 0.000 0.801 101 E CB 0.085 29.817 29.700 0.053 0.000 0.746 101 E HN 0.502 nan 8.360 nan 0.000 0.450 102 E N -0.091 120.133 120.200 0.041 0.000 2.085 102 E HA -0.191 4.200 4.350 0.068 0.000 0.194 102 E C 2.073 178.690 176.600 0.030 0.000 0.994 102 E CA 1.484 57.902 56.400 0.030 0.000 0.801 102 E CB -0.075 29.640 29.700 0.024 0.000 0.743 102 E HN 0.365 nan 8.360 nan 0.000 0.453 103 M N -0.831 118.792 119.600 0.037 0.000 2.562 103 M HA 0.055 4.575 4.480 0.068 0.000 0.257 103 M C 1.013 177.343 176.300 0.049 0.000 1.099 103 M CA 0.760 56.084 55.300 0.039 0.000 1.099 103 M CB 0.381 33.006 32.600 0.042 0.000 1.427 103 M HN 0.275 nan 8.290 nan 0.000 0.489 104 G N 2.186 111.017 108.800 0.050 0.000 2.246 104 G HA2 -0.272 3.729 3.960 0.068 0.000 0.273 104 G HA3 -0.272 3.729 3.960 0.068 0.000 0.273 104 G C -0.008 174.927 174.900 0.058 0.000 1.055 104 G CA -0.023 45.105 45.100 0.045 0.000 0.851 104 G HN 0.536 nan 8.290 nan 0.000 0.500 105 R N 0.275 120.829 120.500 0.091 0.000 2.701 105 R HA 0.220 4.601 4.340 0.068 0.000 0.281 105 R C -2.546 173.841 176.300 0.145 0.000 1.367 105 R CA -1.364 54.812 56.100 0.128 0.000 1.510 105 R CB 1.740 32.182 30.300 0.238 0.000 1.306 105 R HN 0.304 nan 8.270 nan 0.000 0.682 106 P HA 0.037 nan 4.420 nan 0.000 0.272 106 P C 0.243 177.561 177.300 0.031 0.000 1.223 106 P CA -0.014 63.131 63.100 0.074 0.000 0.784 106 P CB 1.039 32.757 31.700 0.030 0.000 0.923 107 I N 2.295 122.901 120.570 0.061 0.000 2.710 107 I HA -0.081 4.130 4.170 0.068 0.000 0.286 107 I C 1.645 177.679 176.117 -0.137 0.000 1.181 107 I CA 0.521 61.812 61.300 -0.016 0.000 1.430 107 I CB 0.092 38.118 38.000 0.044 0.000 1.367 107 I HN 0.319 nan 8.210 nan 0.000 0.577 108 D N 4.894 125.144 120.400 -0.251 0.000 2.146 108 D HA -0.019 4.662 4.640 0.068 0.000 0.209 108 D C -0.271 175.642 176.300 -0.645 0.000 0.973 108 D CA 1.652 55.374 54.000 -0.465 0.000 0.860 108 D CB 0.195 40.700 40.800 -0.492 0.000 1.015 108 D HN 0.398 nan 8.370 nan 0.000 0.465 109 Y N -0.486 119.741 120.300 -0.121 0.000 2.524 109 Y HA 0.380 4.971 4.550 0.067 0.000 0.347 109 Y C -0.473 175.333 175.900 -0.157 0.000 1.005 109 Y CA -1.096 56.930 58.100 -0.123 0.000 1.025 109 Y CB 2.427 40.817 38.460 -0.116 0.000 1.275 109 Y HN -0.391 nan 8.280 nan 0.000 0.460 110 V N 4.820 124.724 119.914 -0.017 0.000 2.350 110 V HA 0.329 4.489 4.120 0.068 0.000 0.276 110 V C -0.157 175.907 176.094 -0.050 0.000 1.028 110 V CA -0.570 61.640 62.300 -0.150 0.000 0.860 110 V CB 0.833 32.359 31.823 -0.495 0.000 0.990 110 V HN 0.555 nan 8.190 nan 0.000 0.453 111 I N 4.677 125.228 120.570 -0.031 0.000 2.304 111 I HA 0.292 4.503 4.170 0.068 0.000 0.291 111 I C 0.156 176.265 176.117 -0.012 0.000 1.018 111 I CA -0.183 61.099 61.300 -0.031 0.000 1.260 111 I CB 1.074 39.057 38.000 -0.030 0.000 1.390 111 I HN 0.566 nan 8.210 nan 0.000 0.475 112 N N 8.055 126.750 118.700 -0.008 0.000 2.439 112 N HA 0.359 5.140 4.740 0.068 0.000 0.249 112 N C -0.748 174.766 175.510 0.007 0.000 1.003 112 N CA -0.330 52.727 53.050 0.011 0.000 0.942 112 N CB 0.676 39.178 38.487 0.025 0.000 1.115 112 N HN 0.432 nan 8.380 nan 0.000 0.505 113 I N 3.039 123.618 120.570 0.014 0.000 2.308 113 I HA 0.115 4.326 4.170 0.068 0.000 0.293 113 I C 0.252 176.375 176.117 0.010 0.000 1.078 113 I CA -0.346 60.961 61.300 0.011 0.000 1.292 113 I CB 0.489 38.500 38.000 0.020 0.000 1.423 113 I HN 0.338 nan 8.210 nan 0.000 0.493 114 Q N 5.729 125.530 119.800 0.002 0.000 2.274 114 Q HA 0.587 4.968 4.340 0.068 0.000 0.256 114 Q C -0.971 175.025 176.000 -0.006 0.000 0.927 114 Q CA -0.509 55.295 55.803 0.001 0.000 0.939 114 Q CB 2.670 31.408 28.738 -0.001 0.000 1.201 114 Q HN 0.438 nan 8.270 nan 0.000 0.426 115 V N 2.217 122.129 119.914 -0.003 0.000 2.760 115 V HA 0.144 4.305 4.120 0.068 0.000 0.309 115 V C -0.668 175.422 176.094 -0.006 0.000 1.077 115 V CA -1.073 61.219 62.300 -0.013 0.000 0.910 115 V CB 2.327 34.142 31.823 -0.015 0.000 1.008 115 V HN 0.721 nan 8.190 nan 0.000 0.424 116 D N 3.418 123.811 120.400 -0.011 0.000 2.533 116 D HA 0.004 4.685 4.640 0.068 0.000 0.236 116 D C 1.332 177.635 176.300 0.006 0.000 1.137 116 D CA 0.142 54.141 54.000 -0.003 0.000 0.867 116 D CB 1.050 41.845 40.800 -0.008 0.000 1.170 116 D HN 0.734 nan 8.370 nan 0.000 0.474 117 K N 2.194 122.601 120.400 0.012 0.000 2.152 117 K HA -0.229 4.131 4.320 0.068 0.000 0.206 117 K C 0.872 177.486 176.600 0.024 0.000 1.048 117 K CA 1.266 57.565 56.287 0.020 0.000 0.933 117 K CB -0.015 32.497 32.500 0.020 0.000 0.721 117 K HN 0.159 nan 8.250 nan 0.000 0.447 118 E N 0.983 121.196 120.200 0.021 0.000 2.401 118 E HA -0.107 4.284 4.350 0.068 0.000 0.199 118 E C 1.515 178.137 176.600 0.036 0.000 1.023 118 E CA 0.885 57.301 56.400 0.026 0.000 0.859 118 E CB 0.068 29.781 29.700 0.021 0.000 0.780 118 E HN 0.395 nan 8.360 nan 0.000 0.523 119 E N -0.308 119.910 120.200 0.030 0.000 2.385 119 E HA 0.040 4.431 4.350 0.068 0.000 0.194 119 E C 1.850 178.493 176.600 0.072 0.000 1.013 119 E CA 0.210 56.635 56.400 0.041 0.000 0.866 119 E CB 0.160 29.855 29.700 -0.008 0.000 0.832 119 E HN 0.351 nan 8.360 nan 0.000 0.500 120 L N 0.080 121.339 121.223 0.059 0.000 2.109 120 L HA -0.092 4.289 4.340 0.068 0.000 0.207 120 L C 2.497 179.420 176.870 0.088 0.000 1.086 120 L CA 0.589 55.471 54.840 0.070 0.000 0.760 120 L CB -0.387 41.703 42.059 0.052 0.000 0.910 120 L HN 0.142 nan 8.230 nan 0.000 0.437 121 M N 0.611 120.258 119.600 0.079 0.000 2.073 121 M HA -0.277 4.244 4.480 0.068 0.000 0.258 121 M C 2.146 178.509 176.300 0.106 0.000 1.070 121 M CA 1.943 57.289 55.300 0.078 0.000 1.103 121 M CB -0.433 32.203 32.600 0.060 0.000 1.321 121 M HN 0.180 nan 8.290 nan 0.000 0.405 122 E N -0.845 119.437 120.200 0.137 0.000 2.110 122 E HA -0.217 4.174 4.350 0.068 0.000 0.193 122 E C 2.087 178.883 176.600 0.327 0.000 0.988 122 E CA 0.907 57.422 56.400 0.191 0.000 0.804 122 E CB -0.005 29.824 29.700 0.215 0.000 0.745 122 E HN 0.420 nan 8.360 nan 0.000 0.458 123 R N 0.138 120.818 120.500 0.301 0.000 2.096 123 R HA -0.177 4.204 4.340 0.068 0.000 0.240 123 R C 2.474 178.958 176.300 0.307 0.000 1.139 123 R CA 1.228 57.519 56.100 0.318 0.000 0.952 123 R CB -0.604 29.804 30.300 0.181 0.000 0.854 123 R HN 0.335 nan 8.270 nan 0.000 0.436 124 L N -0.030 121.298 121.223 0.175 0.000 2.127 124 L HA -0.066 4.314 4.340 0.068 0.000 0.203 124 L C 2.570 179.471 176.870 0.051 0.000 1.080 124 L CA 1.463 56.364 54.840 0.103 0.000 0.768 124 L CB -0.636 41.468 42.059 0.075 0.000 0.924 124 L HN 0.294 nan 8.230 nan 0.000 0.444 125 T N -3.483 111.100 114.554 0.048 0.000 2.995 125 T HA -0.042 4.348 4.350 0.068 0.000 0.269 125 T C 1.643 176.290 174.700 -0.088 0.000 1.091 125 T CA 0.926 63.022 62.100 -0.007 0.000 1.128 125 T CB -0.370 68.502 68.868 0.006 0.000 0.891 125 T HN 0.354 nan 8.240 nan 0.000 0.492 126 G N 0.686 109.391 108.800 -0.158 0.000 3.088 126 G HA2 0.184 4.185 3.960 0.068 0.000 0.217 126 G HA3 0.184 4.185 3.960 0.068 0.000 0.217 126 G C 0.543 175.052 174.900 -0.653 0.000 1.159 126 G CA -0.744 44.031 45.100 -0.542 0.000 0.760 126 G HN 0.553 nan 8.290 nan 0.000 0.550 127 R N 0.854 121.194 120.500 -0.266 0.000 2.491 127 R HA 0.383 4.764 4.340 0.068 0.000 0.283 127 R C -0.455 175.767 176.300 -0.130 0.000 1.072 127 R CA -0.209 55.821 56.100 -0.116 0.000 1.048 127 R CB 0.415 30.715 30.300 0.001 0.000 0.983 127 R HN -0.078 nan 8.270 nan 0.000 0.450 128 R N 4.727 125.181 120.500 -0.077 0.000 2.686 128 R HA 0.480 4.861 4.340 0.068 0.000 0.283 128 R C -0.820 175.458 176.300 -0.036 0.000 0.978 128 R CA -0.795 55.255 56.100 -0.083 0.000 0.897 128 R CB 1.622 31.897 30.300 -0.042 0.000 1.192 128 R HN 0.624 nan 8.270 nan 0.000 0.457 129 I N 0.648 121.095 120.570 -0.204 0.000 2.545 129 I HA 0.281 4.491 4.170 0.068 0.000 0.292 129 I C 0.186 176.297 176.117 -0.011 0.000 1.040 129 I CA -1.048 60.132 61.300 -0.199 0.000 1.068 129 I CB 2.379 40.069 38.000 -0.517 0.000 1.251 129 I HN 0.493 nan 8.210 nan 0.000 0.424 130 C N 4.395 123.797 119.300 0.170 0.000 2.629 130 C HA 0.135 4.635 4.460 0.068 0.000 0.410 130 C C 1.926 177.116 174.990 0.333 0.000 1.339 130 C CA 0.108 59.276 59.018 0.250 0.000 1.810 130 C CB -0.127 27.751 27.740 0.229 0.000 2.549 130 C HN 0.985 nan 8.230 nan 0.000 0.589 131 S N 3.818 119.721 115.700 0.340 0.000 2.481 131 S HA -0.077 4.434 4.470 0.068 0.000 0.231 131 S C 1.209 175.872 174.600 0.105 0.000 0.996 131 S CA 1.313 59.639 58.200 0.208 0.000 0.942 131 S CB -0.212 63.004 63.200 0.028 0.000 0.768 131 S HN 0.747 nan 8.310 nan 0.000 0.520 132 V N 1.270 121.250 119.914 0.110 0.000 2.492 132 V HA -0.006 4.154 4.120 0.068 0.000 0.241 132 V C 2.691 178.829 176.094 0.075 0.000 1.041 132 V CA 1.224 63.566 62.300 0.072 0.000 1.057 132 V CB -0.186 31.674 31.823 0.061 0.000 0.711 132 V HN 0.894 nan 8.190 nan 0.000 0.468 133 C N -0.854 118.502 119.300 0.093 0.000 3.230 133 C HA 0.649 5.149 4.460 0.068 0.000 0.300 133 C C 1.953 176.993 174.990 0.083 0.000 1.292 133 C CA 0.109 59.173 59.018 0.076 0.000 1.707 133 C CB 0.163 27.942 27.740 0.065 0.000 2.181 133 C HN 0.895 nan 8.230 nan 0.000 0.655 134 G N 1.158 110.027 108.800 0.114 0.000 2.179 134 G HA2 -0.224 3.777 3.960 0.068 0.000 0.260 134 G HA3 -0.224 3.777 3.960 0.068 0.000 0.260 134 G C 0.193 175.122 174.900 0.050 0.000 0.977 134 G CA 0.735 45.902 45.100 0.111 0.000 0.641 134 G HN 0.878 nan 8.290 nan 0.000 0.533 135 T N 1.144 115.706 114.554 0.013 0.000 2.900 135 T HA 0.516 4.907 4.350 0.068 0.000 0.307 135 T C 1.000 175.597 174.700 -0.171 0.000 1.065 135 T CA 1.254 63.289 62.100 -0.108 0.000 1.105 135 T CB 0.491 69.247 68.868 -0.187 0.000 0.979 135 T HN 1.138 nan 8.240 nan 0.000 0.544 136 T N 1.979 116.370 114.554 -0.271 0.000 2.855 136 T HA 0.693 5.084 4.350 0.068 0.000 0.281 136 T C -1.168 173.309 174.700 -0.371 0.000 1.007 136 T CA -0.686 61.290 62.100 -0.206 0.000 1.009 136 T CB 0.888 69.710 68.868 -0.077 0.000 0.983 136 T HN 0.576 nan 8.240 nan 0.000 0.455 137 Y N -0.258 120.045 120.300 0.006 0.000 2.662 137 Y HA 0.641 5.232 4.550 0.068 0.000 0.335 137 Y C 0.234 176.172 175.900 0.065 0.000 1.066 137 Y CA -1.158 56.962 58.100 0.033 0.000 1.116 137 Y CB 1.893 40.354 38.460 0.002 0.000 1.308 137 Y HN 0.799 nan 8.280 nan 0.000 0.502 138 H N 1.289 120.459 119.070 0.166 0.000 2.877 138 H HA 0.313 4.909 4.556 0.067 0.000 0.347 138 H C -0.061 175.257 175.328 -0.016 0.000 1.042 138 H CA -0.374 55.703 56.048 0.048 0.000 1.276 138 H CB 1.816 31.621 29.762 0.072 0.000 1.681 138 H HN 0.751 nan 8.280 nan 0.000 0.521 139 L N 3.660 124.695 121.223 -0.315 0.000 2.187 139 L HA -0.161 4.220 4.340 0.068 0.000 0.213 139 L C 1.843 178.673 176.870 -0.067 0.000 1.100 139 L CA 1.108 55.847 54.840 -0.168 0.000 0.765 139 L CB 0.005 41.926 42.059 -0.230 0.000 0.904 139 L HN 0.358 nan 8.230 nan 0.000 0.437 140 V N -2.070 117.837 119.914 -0.011 0.000 2.521 140 V HA -0.062 4.099 4.120 0.068 0.000 0.239 140 V C 1.776 177.917 176.094 0.078 0.000 1.053 140 V CA 0.971 63.226 62.300 -0.075 0.000 1.073 140 V CB -0.351 31.230 31.823 -0.403 0.000 0.746 140 V HN 0.154 nan 8.190 nan 0.000 0.476 141 F N 0.327 120.421 119.950 0.241 0.000 2.569 141 F HA 0.285 4.852 4.527 0.067 0.000 0.295 141 F C 1.155 176.998 175.800 0.070 0.000 1.115 141 F CA 0.296 58.307 58.000 0.019 0.000 1.450 141 F CB -0.300 38.564 39.000 -0.227 0.000 1.107 141 F HN 0.305 nan 8.300 nan 0.000 0.563 142 N N -0.122 118.762 118.700 0.306 0.000 2.679 142 N HA 0.135 4.916 4.740 0.068 0.000 0.240 142 N C -3.177 172.493 175.510 0.266 0.000 1.537 142 N CA -1.502 51.694 53.050 0.244 0.000 0.793 142 N CB 0.685 39.299 38.487 0.212 0.000 1.391 142 N HN -0.195 nan 8.380 nan 0.000 0.524 143 P HA 0.297 nan 4.420 nan 0.000 0.274 143 P C -2.556 174.774 177.300 0.050 0.000 1.231 143 P CA -0.763 62.394 63.100 0.094 0.000 0.790 143 P CB 0.285 32.005 31.700 0.033 0.000 0.951 144 P HA 0.127 nan 4.420 nan 0.000 0.273 144 P C 0.683 177.887 177.300 -0.160 0.000 1.250 144 P CA -0.096 62.745 63.100 -0.431 0.000 0.793 144 P CB 1.063 32.327 31.700 -0.727 0.000 1.011 145 K N -0.731 119.599 120.400 -0.117 0.000 2.103 145 K HA 0.023 4.384 4.320 0.068 0.000 0.204 145 K C 0.440 177.000 176.600 -0.065 0.000 1.052 145 K CA 1.225 57.480 56.287 -0.053 0.000 0.945 145 K CB -0.167 32.320 32.500 -0.021 0.000 0.722 145 K HN 0.503 nan 8.250 nan 0.000 0.443 146 T N 2.538 117.034 114.554 -0.096 0.000 2.812 146 T HA 0.286 4.676 4.350 0.068 0.000 0.282 146 T C -2.726 171.909 174.700 -0.110 0.000 0.990 146 T CA -1.819 60.232 62.100 -0.081 0.000 0.960 146 T CB 1.973 70.805 68.868 -0.061 0.000 0.948 146 T HN -0.180 nan 8.240 nan 0.000 0.438 147 P HA 0.244 nan 4.420 nan 0.000 0.265 147 P C 1.131 178.377 177.300 -0.090 0.000 1.193 147 P CA 0.842 63.886 63.100 -0.093 0.000 0.765 147 P CB 0.323 31.985 31.700 -0.063 0.000 0.823 148 G N 1.973 110.710 108.800 -0.105 0.000 2.205 148 G HA2 -0.256 3.745 3.960 0.068 0.000 0.261 148 G HA3 -0.256 3.745 3.960 0.068 0.000 0.261 148 G C 0.070 174.926 174.900 -0.073 0.000 0.980 148 G CA 0.459 45.515 45.100 -0.074 0.000 0.632 148 G HN 0.701 nan 8.290 nan 0.000 0.533 149 I N -2.304 118.197 120.570 -0.116 0.000 2.828 149 I HA 0.761 4.972 4.170 0.068 0.000 0.302 149 I C 0.381 176.399 176.117 -0.165 0.000 1.101 149 I CA -1.631 59.613 61.300 -0.092 0.000 1.031 149 I CB 1.837 39.808 38.000 -0.049 0.000 1.231 149 I HN 0.306 nan 8.210 nan 0.000 0.427 150 C N 4.831 124.093 119.300 -0.064 0.000 2.585 150 C HA 0.281 4.782 4.460 0.068 0.000 0.406 150 C C 1.492 176.500 174.990 0.029 0.000 1.312 150 C CA 0.089 59.112 59.018 0.010 0.000 1.924 150 C CB -0.483 27.355 27.740 0.163 0.000 2.578 150 C HN 0.958 nan 8.230 nan 0.000 0.580 151 D N 2.531 122.979 120.400 0.080 0.000 2.158 151 D HA -0.139 4.542 4.640 0.068 0.000 0.197 151 D C 1.836 178.188 176.300 0.087 0.000 0.995 151 D CA 1.671 55.724 54.000 0.088 0.000 0.846 151 D CB 0.056 40.954 40.800 0.163 0.000 0.941 151 D HN 0.746 nan 8.370 nan 0.000 0.456 152 K N -0.209 120.261 120.400 0.116 0.000 2.137 152 K HA -0.023 4.338 4.320 0.068 0.000 0.202 152 K C 0.741 177.373 176.600 0.055 0.000 1.052 152 K CA 1.362 57.694 56.287 0.075 0.000 0.961 152 K CB 0.218 32.760 32.500 0.071 0.000 0.741 152 K HN 0.222 nan 8.250 nan 0.000 0.452 153 D N -2.338 118.098 120.400 0.060 0.000 2.516 153 D HA 0.134 4.815 4.640 0.068 0.000 0.241 153 D C 0.912 177.234 176.300 0.036 0.000 1.246 153 D CA 0.249 54.275 54.000 0.044 0.000 0.808 153 D CB 0.696 41.525 40.800 0.048 0.000 1.147 153 D HN 0.153 nan 8.370 nan 0.000 0.527 154 G N 0.045 108.865 108.800 0.034 0.000 2.179 154 G HA2 -0.184 3.816 3.960 0.068 0.000 0.260 154 G HA3 -0.184 3.816 3.960 0.068 0.000 0.260 154 G C 0.806 175.720 174.900 0.023 0.000 0.977 154 G CA 0.029 45.141 45.100 0.018 0.000 0.641 154 G HN 0.812 nan 8.290 nan 0.000 0.533 155 G N -0.112 108.714 108.800 0.043 0.000 2.559 155 G HA2 0.385 4.386 3.960 0.068 0.000 0.235 155 G HA3 0.385 4.386 3.960 0.068 0.000 0.235 155 G C 0.123 175.056 174.900 0.055 0.000 1.266 155 G CA 0.519 45.650 45.100 0.053 0.000 0.847 155 G HN 0.721 nan 8.290 nan 0.000 0.583 156 E N 0.992 121.227 120.200 0.057 0.000 2.344 156 E HA 0.174 4.565 4.350 0.068 0.000 0.270 156 E C 0.290 176.964 176.600 0.123 0.000 1.021 156 E CA -0.450 55.987 56.400 0.062 0.000 0.887 156 E CB 0.376 30.105 29.700 0.048 0.000 0.997 156 E HN 0.303 nan 8.360 nan 0.000 0.429 157 L N 5.224 126.503 121.223 0.095 0.000 2.436 157 L HA 0.264 4.645 4.340 0.068 0.000 0.265 157 L C -0.046 176.941 176.870 0.196 0.000 1.168 157 L CA -0.413 54.504 54.840 0.127 0.000 0.815 157 L CB 0.070 42.142 42.059 0.022 0.000 1.109 157 L HN 0.628 nan 8.230 nan 0.000 0.462 158 Y N -0.292 120.026 120.300 0.029 0.000 2.677 158 Y HA 0.542 5.132 4.550 0.066 0.000 0.334 158 Y C -1.102 174.811 175.900 0.021 0.000 1.154 158 Y CA -1.351 56.760 58.100 0.018 0.000 1.070 158 Y CB 1.313 39.785 38.460 0.020 0.000 1.294 158 Y HN 0.427 nan 8.280 nan 0.000 0.475 159 Q N 2.056 121.857 119.800 0.003 0.000 2.290 159 Q HA 0.399 4.780 4.340 0.068 0.000 0.259 159 Q C -0.825 175.177 176.000 0.003 0.000 0.941 159 Q CA -1.002 54.748 55.803 -0.088 0.000 0.912 159 Q CB 2.173 30.905 28.738 -0.010 0.000 1.244 159 Q HN 0.571 nan 8.270 nan 0.000 0.441 160 R N 0.814 121.254 120.500 -0.099 0.000 2.623 160 R HA 0.052 4.432 4.340 0.068 0.000 0.271 160 R C 0.881 177.240 176.300 0.099 0.000 1.043 160 R CA 0.343 56.482 56.100 0.065 0.000 1.083 160 R CB 0.516 30.826 30.300 0.017 0.000 0.974 160 R HN 0.890 nan 8.270 nan 0.000 0.436 161 A N 3.045 125.946 122.820 0.135 0.000 1.972 161 A HA -0.184 4.177 4.320 0.068 0.000 0.219 161 A C 1.228 178.850 177.584 0.062 0.000 1.169 161 A CA 1.811 53.903 52.037 0.092 0.000 0.635 161 A CB -0.276 18.775 19.000 0.085 0.000 0.810 161 A HN 0.902 nan 8.150 nan 0.000 0.446 162 D N -0.721 119.717 120.400 0.063 0.000 2.349 162 D HA -0.018 4.663 4.640 0.068 0.000 0.224 162 D C 0.015 176.340 176.300 0.042 0.000 1.029 162 D CA 0.446 54.476 54.000 0.050 0.000 0.879 162 D CB -0.375 40.458 40.800 0.055 0.000 0.906 162 D HN 0.242 nan 8.370 nan 0.000 0.528 163 D N 0.376 120.798 120.400 0.037 0.000 2.328 163 D HA 0.007 4.688 4.640 0.068 0.000 0.226 163 D C -0.002 176.311 176.300 0.021 0.000 1.066 163 D CA -0.075 53.940 54.000 0.026 0.000 0.861 163 D CB -0.456 40.349 40.800 0.010 0.000 0.912 163 D HN 0.530 nan 8.370 nan 0.000 0.521 164 N N 0.001 118.715 118.700 0.023 0.000 2.508 164 N HA -0.032 4.749 4.740 0.068 0.000 0.264 164 N C 1.028 176.550 175.510 0.020 0.000 1.216 164 N CA -0.396 52.665 53.050 0.018 0.000 0.943 164 N CB 1.256 39.754 38.487 0.018 0.000 1.113 164 N HN -0.145 nan 8.380 nan 0.000 0.447 165 E N 0.478 120.688 120.200 0.017 0.000 2.086 165 E HA -0.354 4.036 4.350 0.068 0.000 0.200 165 E C 0.848 177.460 176.600 0.020 0.000 1.012 165 E CA 1.523 57.935 56.400 0.019 0.000 0.812 165 E CB 0.039 29.749 29.700 0.016 0.000 0.743 165 E HN 0.669 nan 8.360 nan 0.000 0.453 166 E N -0.284 119.926 120.200 0.016 0.000 2.077 166 E HA -0.144 4.247 4.350 0.068 0.000 0.193 166 E C 2.193 178.804 176.600 0.017 0.000 0.989 166 E CA 1.620 58.029 56.400 0.015 0.000 0.800 166 E CB -0.489 29.218 29.700 0.011 0.000 0.746 166 E HN 0.337 nan 8.360 nan 0.000 0.452 167 T N 1.240 115.806 114.554 0.020 0.000 2.857 167 T HA -0.055 4.336 4.350 0.068 0.000 0.266 167 T C 2.225 176.943 174.700 0.029 0.000 1.048 167 T CA 0.883 62.997 62.100 0.023 0.000 1.139 167 T CB -0.213 68.670 68.868 0.025 0.000 0.874 167 T HN -0.048 nan 8.240 nan 0.000 0.455 168 V N 1.836 121.769 119.914 0.030 0.000 2.287 168 V HA -0.216 3.945 4.120 0.068 0.000 0.248 168 V C 2.822 178.936 176.094 0.033 0.000 1.053 168 V CA 2.072 64.393 62.300 0.035 0.000 1.027 168 V CB -1.235 30.611 31.823 0.038 0.000 0.646 168 V HN 0.513 nan 8.190 nan 0.000 0.447 169 T N -0.423 114.148 114.554 0.028 0.000 2.665 169 T HA -0.294 4.097 4.350 0.068 0.000 0.268 169 T C 2.019 176.734 174.700 0.025 0.000 1.035 169 T CA 2.134 64.249 62.100 0.026 0.000 1.151 169 T CB -0.262 68.619 68.868 0.021 0.000 0.862 169 T HN 0.302 nan 8.240 nan 0.000 0.438 170 K N 1.128 121.542 120.400 0.024 0.000 2.025 170 K HA 0.050 4.410 4.320 0.068 0.000 0.207 170 K C 2.349 178.967 176.600 0.030 0.000 1.049 170 K CA 1.296 57.597 56.287 0.024 0.000 0.933 170 K CB -0.253 32.260 32.500 0.022 0.000 0.714 170 K HN 0.216 nan 8.250 nan 0.000 0.438 171 R N -0.025 120.496 120.500 0.034 0.000 2.105 171 R HA -0.081 4.299 4.340 0.068 0.000 0.239 171 R C 2.344 178.667 176.300 0.038 0.000 1.135 171 R CA 1.701 57.825 56.100 0.040 0.000 0.967 171 R CB -0.464 29.864 30.300 0.045 0.000 0.861 171 R HN 0.179 nan 8.270 nan 0.000 0.442 172 L N 0.251 121.495 121.223 0.035 0.000 2.027 172 L HA -0.164 4.217 4.340 0.068 0.000 0.206 172 L C 2.682 179.570 176.870 0.029 0.000 1.074 172 L CA 1.346 56.206 54.840 0.033 0.000 0.745 172 L CB -0.514 41.565 42.059 0.033 0.000 0.898 172 L HN 0.297 nan 8.230 nan 0.000 0.433 173 E N 0.354 120.570 120.200 0.026 0.000 2.058 173 E HA -0.213 4.178 4.350 0.068 0.000 0.194 173 E C 2.230 178.843 176.600 0.023 0.000 0.997 173 E CA 1.762 58.175 56.400 0.023 0.000 0.801 173 E CB 0.080 29.792 29.700 0.021 0.000 0.746 173 E HN 0.251 nan 8.360 nan 0.000 0.450 174 V N 2.103 122.032 119.914 0.026 0.000 2.287 174 V HA -0.274 3.887 4.120 0.068 0.000 0.248 174 V C 2.163 178.272 176.094 0.024 0.000 1.053 174 V CA 2.055 64.371 62.300 0.026 0.000 1.027 174 V CB -0.572 31.271 31.823 0.033 0.000 0.646 174 V HN 0.354 nan 8.190 nan 0.000 0.447 175 N N -0.618 118.099 118.700 0.028 0.000 2.333 175 N HA -0.005 4.776 4.740 0.068 0.000 0.178 175 N C 1.849 177.374 175.510 0.025 0.000 1.018 175 N CA 1.102 54.169 53.050 0.029 0.000 0.882 175 N CB -0.114 38.395 38.487 0.038 0.000 0.984 175 N HN 0.430 nan 8.380 nan 0.000 0.434 176 M N 1.195 120.810 119.600 0.025 0.000 2.202 176 M HA -0.131 4.390 4.480 0.068 0.000 0.262 176 M C 1.803 178.114 176.300 0.018 0.000 1.063 176 M CA 1.398 56.712 55.300 0.023 0.000 1.097 176 M CB -0.197 32.416 32.600 0.022 0.000 1.382 176 M HN 0.009 nan 8.290 nan 0.000 0.413 177 K N -0.138 120.272 120.400 0.016 0.000 2.211 177 K HA -0.162 4.199 4.320 0.068 0.000 0.204 177 K C 1.872 178.476 176.600 0.007 0.000 1.047 177 K CA 0.897 57.190 56.287 0.011 0.000 0.935 177 K CB -0.036 32.469 32.500 0.009 0.000 0.728 177 K HN 0.403 nan 8.250 nan 0.000 0.452 178 Q N -0.507 119.298 119.800 0.008 0.000 2.402 178 Q HA 0.029 4.410 4.340 0.068 0.000 0.206 178 Q C 1.782 177.789 176.000 0.012 0.000 0.919 178 Q CA 0.702 56.506 55.803 0.001 0.000 0.923 178 Q CB 0.383 29.119 28.738 -0.004 0.000 1.048 178 Q HN 0.253 nan 8.270 nan 0.000 0.515 179 T N 1.525 116.092 114.554 0.022 0.000 2.643 179 T HA -0.145 4.246 4.350 0.068 0.000 0.264 179 T C 1.894 176.618 174.700 0.040 0.000 1.045 179 T CA 1.714 63.834 62.100 0.034 0.000 1.155 179 T CB -0.203 68.684 68.868 0.032 0.000 0.863 179 T HN 0.395 nan 8.240 nan 0.000 0.420 180 A N 2.353 125.192 122.820 0.030 0.000 1.865 180 A HA -0.049 4.312 4.320 0.068 0.000 0.217 180 A C 0.350 177.957 177.584 0.037 0.000 1.191 180 A CA 1.458 53.514 52.037 0.032 0.000 0.623 180 A CB -1.653 17.361 19.000 0.023 0.000 0.826 180 A HN 0.421 nan 8.150 nan 0.000 0.444 181 P HA -0.123 nan 4.420 nan 0.000 0.217 181 P C 1.607 178.931 177.300 0.041 0.000 1.150 181 P CA 0.895 64.009 63.100 0.024 0.000 0.832 181 P CB -0.199 31.498 31.700 -0.005 0.000 0.787 182 L N -1.207 120.036 121.223 0.033 0.000 2.056 182 L HA -0.119 4.262 4.340 0.068 0.000 0.207 182 L C 2.755 179.734 176.870 0.180 0.000 1.078 182 L CA 1.122 56.000 54.840 0.064 0.000 0.749 182 L CB -0.811 41.296 42.059 0.079 0.000 0.901 182 L HN -0.095 nan 8.230 nan 0.000 0.433 183 L N -0.566 120.745 121.223 0.147 0.000 2.017 183 L HA -0.225 4.156 4.340 0.068 0.000 0.208 183 L C 2.869 179.819 176.870 0.133 0.000 1.073 183 L CA 1.331 56.262 54.840 0.152 0.000 0.745 183 L CB -0.784 41.332 42.059 0.095 0.000 0.894 183 L HN 0.262 nan 8.230 nan 0.000 0.432 184 A N -0.256 122.620 122.820 0.094 0.000 1.933 184 A HA -0.276 4.085 4.320 0.068 0.000 0.218 184 A C 2.172 179.790 177.584 0.058 0.000 1.175 184 A CA 1.536 53.612 52.037 0.064 0.000 0.628 184 A CB -0.828 18.201 19.000 0.048 0.000 0.814 184 A HN 0.408 nan 8.150 nan 0.000 0.444 185 F N -0.921 118.975 119.950 -0.090 0.000 2.075 185 F HA -0.203 4.367 4.527 0.072 0.000 0.297 185 F C 2.077 177.775 175.800 -0.171 0.000 1.113 185 F CA 1.978 59.857 58.000 -0.201 0.000 1.218 185 F CB -0.231 38.541 39.000 -0.380 0.000 0.984 185 F HN 0.283 nan 8.300 nan 0.000 0.472 186 Y N -0.183 120.185 120.300 0.114 0.000 2.420 186 Y HA -0.045 4.545 4.550 0.065 0.000 0.292 186 Y C 2.125 178.008 175.900 -0.029 0.000 1.119 186 Y CA 1.127 59.242 58.100 0.025 0.000 1.229 186 Y CB -0.917 37.626 38.460 0.139 0.000 1.026 186 Y HN 0.129 nan 8.280 nan 0.000 0.554 187 D N -0.846 119.634 120.400 0.132 0.000 2.144 187 D HA -0.180 4.501 4.640 0.068 0.000 0.199 187 D C 2.405 178.707 176.300 0.004 0.000 0.984 187 D CA 1.484 55.523 54.000 0.065 0.000 0.834 187 D CB -0.073 40.758 40.800 0.052 0.000 0.955 187 D HN 0.137 nan 8.370 nan 0.000 0.465 188 S N -0.606 115.060 115.700 -0.056 0.000 2.370 188 S HA -0.140 4.371 4.470 0.068 0.000 0.226 188 S C 1.673 176.201 174.600 -0.120 0.000 1.033 188 S CA 0.966 59.100 58.200 -0.111 0.000 1.011 188 S CB -0.210 62.876 63.200 -0.190 0.000 0.852 188 S HN 0.135 nan 8.310 nan 0.000 0.457 189 K N 0.909 121.223 120.400 -0.143 0.000 2.525 189 K HA 0.085 4.446 4.320 0.068 0.000 0.192 189 K C 0.042 176.633 176.600 -0.016 0.000 1.029 189 K CA 0.342 56.570 56.287 -0.098 0.000 1.029 189 K CB -0.192 32.255 32.500 -0.088 0.000 0.814 189 K HN 0.431 nan 8.250 nan 0.000 0.503 190 E N -0.067 120.136 120.200 0.005 0.000 2.360 190 E HA -0.148 4.243 4.350 0.068 0.000 0.238 190 E C 0.645 177.277 176.600 0.053 0.000 1.186 190 E CA 1.018 57.435 56.400 0.027 0.000 0.719 190 E CB -2.439 27.266 29.700 0.008 0.000 1.236 190 E HN 0.309 nan 8.360 nan 0.000 0.386 191 V N -3.246 116.717 119.914 0.081 0.000 3.477 191 V HA 0.289 4.449 4.120 0.068 0.000 0.297 191 V C 0.692 176.871 176.094 0.141 0.000 1.433 191 V CA -0.190 62.169 62.300 0.098 0.000 1.052 191 V CB 0.357 32.195 31.823 0.026 0.000 0.895 191 V HN 0.153 nan 8.190 nan 0.000 0.438 192 L N 2.524 123.812 121.223 0.108 0.000 2.319 192 L HA 0.661 5.041 4.340 0.068 0.000 0.280 192 L C -0.452 176.442 176.870 0.041 0.000 1.099 192 L CA 0.156 55.040 54.840 0.074 0.000 0.828 192 L CB 1.257 43.376 42.059 0.101 0.000 1.150 192 L HN 0.072 nan 8.230 nan 0.000 0.442 193 V N 5.290 125.198 119.914 -0.009 0.000 2.531 193 V HA 0.473 4.634 4.120 0.068 0.000 0.301 193 V C -0.362 175.698 176.094 -0.057 0.000 1.034 193 V CA -0.935 61.321 62.300 -0.073 0.000 0.865 193 V CB 1.689 33.383 31.823 -0.214 0.000 0.995 193 V HN 0.752 nan 8.190 nan 0.000 0.424 194 N N 2.509 121.182 118.700 -0.044 0.000 2.472 194 N HA 0.470 5.251 4.740 0.068 0.000 0.277 194 N C -0.665 174.817 175.510 -0.046 0.000 1.081 194 N CA -0.088 52.943 53.050 -0.031 0.000 0.973 194 N CB 2.447 40.924 38.487 -0.017 0.000 1.105 194 N HN 0.520 nan 8.380 nan 0.000 0.470 195 V N 2.348 122.240 119.914 -0.036 0.000 2.555 195 V HA 0.309 4.470 4.120 0.068 0.000 0.302 195 V C -0.291 175.789 176.094 -0.024 0.000 1.038 195 V CA -0.942 61.336 62.300 -0.036 0.000 0.887 195 V CB 1.813 33.616 31.823 -0.034 0.000 0.991 195 V HN 0.610 nan 8.190 nan 0.000 0.434 196 N N 4.713 123.397 118.700 -0.027 0.000 2.402 196 N HA 0.272 5.053 4.740 0.068 0.000 0.259 196 N C 0.939 176.436 175.510 -0.023 0.000 1.167 196 N CA 0.773 53.808 53.050 -0.025 0.000 0.949 196 N CB 1.314 39.784 38.487 -0.028 0.000 1.212 196 N HN 0.866 nan 8.380 nan 0.000 0.493 197 G N 2.390 111.177 108.800 -0.021 0.000 2.985 197 G HA2 -0.103 3.898 3.960 0.068 0.000 0.209 197 G HA3 -0.103 3.898 3.960 0.068 0.000 0.209 197 G C 0.579 175.451 174.900 -0.046 0.000 1.165 197 G CA -0.063 45.024 45.100 -0.022 0.000 0.776 197 G HN 0.630 nan 8.290 nan 0.000 0.541 198 Q N 0.770 120.539 119.800 -0.053 0.000 3.207 198 Q HA 0.301 4.682 4.340 0.068 0.000 0.335 198 Q C -0.138 175.813 176.000 -0.082 0.000 1.374 198 Q CA -0.058 55.697 55.803 -0.081 0.000 1.023 198 Q CB -0.140 28.556 28.738 -0.070 0.000 1.576 198 Q HN 0.476 nan 8.270 nan 0.000 0.515 199 Q N -0.384 119.368 119.800 -0.081 0.000 2.626 199 Q HA 0.292 4.673 4.340 0.068 0.000 0.300 199 Q C -1.251 174.705 176.000 -0.073 0.000 0.988 199 Q CA -1.205 54.558 55.803 -0.067 0.000 0.761 199 Q CB 1.151 29.866 28.738 -0.038 0.000 1.494 199 Q HN 0.258 nan 8.270 nan 0.000 0.439 200 D N 0.802 121.169 120.400 -0.054 0.000 2.478 200 D HA -0.009 4.672 4.640 0.068 0.000 0.234 200 D C 1.116 177.408 176.300 -0.014 0.000 1.154 200 D CA 0.512 54.490 54.000 -0.038 0.000 0.874 200 D CB 0.682 41.473 40.800 -0.015 0.000 1.198 200 D HN 0.457 nan 8.370 nan 0.000 0.455 201 I N 1.043 121.609 120.570 -0.008 0.000 2.145 201 I HA -0.391 3.820 4.170 0.068 0.000 0.244 201 I C 2.511 178.660 176.117 0.054 0.000 1.075 201 I CA 1.522 62.828 61.300 0.010 0.000 1.332 201 I CB -0.335 37.662 38.000 -0.005 0.000 1.033 201 I HN 0.533 nan 8.210 nan 0.000 0.410 202 Q N 0.203 120.037 119.800 0.057 0.000 2.224 202 Q HA -0.219 4.162 4.340 0.068 0.000 0.203 202 Q C 1.247 177.313 176.000 0.110 0.000 0.970 202 Q CA 1.630 57.498 55.803 0.109 0.000 0.865 202 Q CB -0.290 28.494 28.738 0.077 0.000 0.922 202 Q HN 0.458 nan 8.270 nan 0.000 0.445 203 D N 0.915 121.348 120.400 0.056 0.000 2.162 203 D HA -0.055 4.626 4.640 0.068 0.000 0.203 203 D C 2.124 178.441 176.300 0.029 0.000 0.967 203 D CA 0.907 54.924 54.000 0.028 0.000 0.840 203 D CB 0.062 40.864 40.800 0.003 0.000 0.972 203 D HN 0.134 nan 8.370 nan 0.000 0.482 204 V N 0.991 120.932 119.914 0.045 0.000 2.343 204 V HA -0.224 3.937 4.120 0.068 0.000 0.247 204 V C 2.181 178.339 176.094 0.107 0.000 1.051 204 V CA 1.165 63.496 62.300 0.051 0.000 1.036 204 V CB -0.538 31.313 31.823 0.047 0.000 0.654 204 V HN 0.075 nan 8.190 nan 0.000 0.451 205 F N 1.517 121.456 119.950 -0.018 0.000 2.171 205 F HA -0.084 4.484 4.527 0.068 0.000 0.300 205 F C 2.295 178.096 175.800 0.001 0.000 1.090 205 F CA 0.858 58.855 58.000 -0.005 0.000 1.293 205 F CB -0.746 38.251 39.000 -0.006 0.000 1.013 205 F HN 0.076 nan 8.300 nan 0.000 0.486 206 A N 0.165 122.943 122.820 -0.071 0.000 1.903 206 A HA -0.265 4.095 4.320 0.068 0.000 0.219 206 A C 2.023 179.506 177.584 -0.168 0.000 1.191 206 A CA 2.313 54.263 52.037 -0.146 0.000 0.638 206 A CB -1.082 17.886 19.000 -0.053 0.000 0.823 206 A HN 0.422 nan 8.150 nan 0.000 0.451 207 D N -0.601 119.733 120.400 -0.109 0.000 2.117 207 D HA -0.062 4.619 4.640 0.068 0.000 0.198 207 D C 2.048 178.265 176.300 -0.139 0.000 0.982 207 D CA 1.238 55.176 54.000 -0.104 0.000 0.828 207 D CB -0.516 40.244 40.800 -0.067 0.000 0.967 207 D HN 0.207 nan 8.370 nan 0.000 0.464 208 V N 1.126 120.957 119.914 -0.138 0.000 2.332 208 V HA -0.252 3.908 4.120 0.068 0.000 0.248 208 V C 2.279 178.238 176.094 -0.225 0.000 1.055 208 V CA 1.596 63.810 62.300 -0.143 0.000 1.038 208 V CB -0.342 31.478 31.823 -0.006 0.000 0.651 208 V HN 0.201 nan 8.190 nan 0.000 0.450 209 K N -0.474 119.706 120.400 -0.367 0.000 2.147 209 K HA -0.113 4.247 4.320 0.068 0.000 0.205 209 K C 2.069 178.584 176.600 -0.141 0.000 1.049 209 K CA 1.151 57.283 56.287 -0.258 0.000 0.936 209 K CB -0.351 31.918 32.500 -0.385 0.000 0.722 209 K HN 0.338 nan 8.250 nan 0.000 0.446 210 V N 1.969 121.790 119.914 -0.155 0.000 2.282 210 V HA -0.300 3.861 4.120 0.068 0.000 0.249 210 V C 2.162 178.174 176.094 -0.137 0.000 1.057 210 V CA 1.847 64.074 62.300 -0.121 0.000 1.032 210 V CB -0.400 31.353 31.823 -0.115 0.000 0.645 210 V HN 0.257 nan 8.190 nan 0.000 0.447 211 I N -0.634 119.817 120.570 -0.199 0.000 2.133 211 I HA -0.236 3.974 4.170 0.068 0.000 0.238 211 I C 2.263 178.256 176.117 -0.208 0.000 1.074 211 I CA 1.686 62.803 61.300 -0.306 0.000 1.342 211 I CB -0.409 37.331 38.000 -0.434 0.000 1.053 211 I HN 0.204 nan 8.210 nan 0.000 0.404 212 L N 0.408 121.503 121.223 -0.213 0.000 2.156 212 L HA -0.027 4.354 4.340 0.068 0.000 0.208 212 L C 2.603 179.340 176.870 -0.220 0.000 1.095 212 L CA 1.140 55.798 54.840 -0.304 0.000 0.770 212 L CB -1.087 40.569 42.059 -0.672 0.000 0.914 212 L HN 0.347 nan 8.230 nan 0.000 0.439 213 G N -0.046 108.731 108.800 -0.037 0.000 2.470 213 G HA2 -0.156 3.845 3.960 0.068 0.000 0.220 213 G HA3 -0.156 3.845 3.960 0.068 0.000 0.220 213 G C 1.537 176.453 174.900 0.027 0.000 1.121 213 G CA 0.662 45.807 45.100 0.076 0.000 0.766 213 G HN 0.485 nan 8.290 nan 0.000 0.553 214 G N 0.215 109.014 108.800 -0.001 0.000 2.484 214 G HA2 0.114 4.115 3.960 0.068 0.000 0.218 214 G HA3 0.114 4.115 3.960 0.068 0.000 0.218 214 G C 0.744 175.663 174.900 0.031 0.000 1.130 214 G CA -0.303 44.808 45.100 0.018 0.000 0.784 214 G HN 0.391 nan 8.290 nan 0.000 0.543 215 L N 0.811 122.049 121.223 0.024 0.000 2.410 215 L HA 0.310 4.691 4.340 0.068 0.000 0.273 215 L C 0.361 177.225 176.870 -0.009 0.000 1.152 215 L CA -0.016 54.823 54.840 -0.002 0.000 0.855 215 L CB 1.028 43.060 42.059 -0.044 0.000 1.129 215 L HN 0.001 nan 8.230 nan 0.000 0.463 216 K N 3.810 124.201 120.400 -0.016 0.000 2.378 216 K HA 0.288 4.649 4.320 0.068 0.000 0.252 216 K C -0.722 175.865 176.600 -0.022 0.000 0.931 216 K CA -0.696 55.585 56.287 -0.010 0.000 0.794 216 K CB 2.237 34.735 32.500 -0.003 0.000 1.181 216 K HN 0.580 nan 8.250 nan 0.000 0.425 217 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 217 Q HA 0.000 4.381 4.340 0.068 0.000 0.214 217 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 217 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481