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 2b64_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.080 176.300 -0.366 0.000 2.045 5 D CA 0.000 53.796 54.000 -0.340 0.000 0.868 5 D CB 0.000 40.712 40.800 -0.146 0.000 0.688 6 F N 0.199 120.150 119.950 0.001 0.000 2.399 6 F HA 0.454 4.981 4.527 0.000 0.000 0.328 6 F C 1.017 176.816 175.800 -0.002 0.000 1.084 6 F CA -0.453 57.547 58.000 -0.000 0.000 1.053 6 F CB 1.766 40.767 39.000 0.001 0.000 1.209 6 F HN 0.094 nan 8.300 nan 0.000 0.502 7 E N 1.104 121.432 120.200 0.212 0.000 2.227 7 E HA 0.247 4.597 4.350 -0.000 0.000 0.268 7 E C -1.489 175.159 176.600 0.080 0.000 0.907 7 E CA -0.875 55.590 56.400 0.108 0.000 0.786 7 E CB 1.936 31.677 29.700 0.067 0.000 1.191 7 E HN 0.555 nan 8.360 nan 0.000 0.411 8 E N 2.202 122.430 120.200 0.047 0.000 2.156 8 E HA 0.225 4.575 4.350 -0.000 0.000 0.279 8 E C -1.344 175.262 176.600 0.009 0.000 0.965 8 E CA -0.333 56.081 56.400 0.022 0.000 0.789 8 E CB 0.807 30.517 29.700 0.016 0.000 1.098 8 E HN 0.159 nan 8.360 nan 0.000 0.397 9 K N 4.543 124.942 120.400 -0.002 0.000 2.579 9 K HA 0.285 4.605 4.320 -0.000 0.000 0.250 9 K C -0.881 175.710 176.600 -0.015 0.000 0.952 9 K CA -0.522 55.760 56.287 -0.009 0.000 0.857 9 K CB 1.559 34.052 32.500 -0.011 0.000 1.123 9 K HN 0.519 nan 8.250 nan 0.000 0.433 10 M N 6.184 125.777 119.600 -0.013 0.000 2.061 10 M HA 0.185 4.665 4.480 -0.000 0.000 0.346 10 M C -0.127 176.165 176.300 -0.013 0.000 1.112 10 M CA -0.487 54.806 55.300 -0.012 0.000 1.021 10 M CB 0.479 33.072 32.600 -0.012 0.000 1.530 10 M HN 0.590 nan 8.290 nan 0.000 0.437 11 I N 4.597 125.157 120.570 -0.017 0.000 2.716 11 I HA 0.017 4.187 4.170 -0.000 0.000 0.222 11 I C 0.699 176.811 176.117 -0.008 0.000 1.055 11 I CA 0.755 62.043 61.300 -0.019 0.000 1.397 11 I CB -0.644 37.334 38.000 -0.037 0.000 1.230 11 I HN 0.589 nan 8.210 nan 0.000 0.412 12 L N -0.221 121.001 121.223 -0.001 0.000 2.303 12 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 12 L C -0.739 176.153 176.870 0.037 0.000 1.011 12 L CA -0.939 53.909 54.840 0.014 0.000 0.818 12 L CB 0.883 42.948 42.059 0.010 0.000 1.326 12 L HN 0.218 nan 8.230 nan 0.000 0.435 13 I N 0.358 120.957 120.570 0.049 0.000 2.864 13 I HA 0.321 4.491 4.170 -0.000 0.000 0.328 13 I C -0.043 176.143 176.117 0.116 0.000 1.436 13 I CA -0.406 60.940 61.300 0.076 0.000 0.821 13 I CB 0.106 38.127 38.000 0.036 0.000 2.121 13 I HN 0.689 nan 8.210 nan 0.000 0.582 14 R N 0.583 121.144 120.500 0.101 0.000 2.486 14 R HA 0.209 4.549 4.340 -0.000 0.000 0.303 14 R C 0.247 176.619 176.300 0.119 0.000 0.958 14 R CA -0.293 55.858 56.100 0.086 0.000 1.077 14 R CB 0.459 30.794 30.300 0.059 0.000 0.921 14 R HN 0.134 nan 8.270 nan 0.000 0.406 15 R N 3.432 123.981 120.500 0.082 0.000 2.343 15 R HA 0.025 4.365 4.340 -0.000 0.000 0.326 15 R C -0.404 175.816 176.300 -0.135 0.000 1.055 15 R CA 0.243 56.343 56.100 -0.001 0.000 0.961 15 R CB 0.358 30.610 30.300 -0.079 0.000 0.978 15 R HN 0.927 nan 8.270 nan 0.000 0.443 16 T N 0.456 114.951 114.554 -0.097 0.000 2.913 16 T HA 0.701 5.051 4.350 -0.000 0.000 0.287 16 T C -0.156 174.472 174.700 -0.120 0.000 1.008 16 T CA -0.812 61.247 62.100 -0.068 0.000 1.067 16 T CB 1.797 70.686 68.868 0.036 0.000 0.996 16 T HN 0.487 nan 8.240 nan 0.000 0.513 17 A N 2.336 125.120 122.820 -0.060 0.000 2.343 17 A HA 0.705 5.025 4.320 -0.000 0.000 0.308 17 A C -0.172 177.461 177.584 0.082 0.000 1.092 17 A CA -1.005 51.038 52.037 0.010 0.000 0.751 17 A CB 1.161 20.101 19.000 -0.100 0.000 1.203 17 A HN 0.936 nan 8.150 nan 0.000 0.452 18 R N 3.923 124.511 120.500 0.147 0.000 2.393 18 R HA 0.510 4.850 4.340 -0.000 0.000 0.315 18 R C -0.750 175.595 176.300 0.076 0.000 0.952 18 R CA -0.755 55.397 56.100 0.087 0.000 0.842 18 R CB 0.761 31.103 30.300 0.069 0.000 1.163 18 R HN 0.721 nan 8.270 nan 0.000 0.450 19 M N 2.256 121.886 119.600 0.051 0.000 2.228 19 M HA 0.281 4.761 4.480 -0.000 0.000 0.326 19 M C -0.020 176.293 176.300 0.022 0.000 1.122 19 M CA 0.358 55.681 55.300 0.039 0.000 1.161 19 M CB 1.127 33.745 32.600 0.030 0.000 1.437 19 M HN 0.582 nan 8.290 nan 0.000 0.465 20 Q N 0.040 119.849 119.800 0.014 0.000 2.633 20 Q HA 0.527 4.867 4.340 -0.000 0.000 0.289 20 Q C -1.595 174.406 176.000 0.001 0.000 0.940 20 Q CA -0.603 55.202 55.803 0.003 0.000 0.785 20 Q CB 1.970 30.703 28.738 -0.008 0.000 1.467 20 Q HN 0.796 nan 8.270 nan 0.000 0.401 21 A N 0.576 123.395 122.820 -0.002 0.000 2.505 21 A HA 0.504 4.824 4.320 -0.000 0.000 0.271 21 A C 1.052 178.633 177.584 -0.006 0.000 1.112 21 A CA 1.604 53.640 52.037 -0.002 0.000 0.781 21 A CB -0.807 18.191 19.000 -0.003 0.000 1.059 21 A HN 1.141 nan 8.150 nan 0.000 0.508 22 G N 1.608 110.406 108.800 -0.004 0.000 2.953 22 G HA2 0.301 4.261 3.960 -0.000 0.000 0.201 22 G HA3 0.301 4.261 3.960 -0.000 0.000 0.201 22 G C 0.852 175.750 174.900 -0.004 0.000 1.501 22 G CA 0.538 45.634 45.100 -0.006 0.000 1.094 22 G HN 2.289 nan 8.290 nan 0.000 0.555 23 G N -0.412 108.385 108.800 -0.006 0.000 2.635 23 G HA2 0.574 4.534 3.960 -0.000 0.000 0.194 23 G HA3 0.574 4.534 3.960 -0.000 0.000 0.194 23 G C -1.405 173.499 174.900 0.006 0.000 1.198 23 G CA -0.175 44.926 45.100 0.002 0.000 0.972 23 G HN 0.615 nan 8.290 nan 0.000 0.520 24 R N 0.418 120.924 120.500 0.010 0.000 2.343 24 R HA 0.653 4.993 4.340 -0.000 0.000 0.320 24 R C -0.845 175.374 176.300 -0.135 0.000 0.956 24 R CA -0.482 55.642 56.100 0.040 0.000 0.836 24 R CB 1.887 32.302 30.300 0.192 0.000 1.151 24 R HN 0.318 nan 8.270 nan 0.000 0.450 25 R N 3.699 124.099 120.500 -0.166 0.000 2.468 25 R HA 0.322 4.662 4.340 -0.000 0.000 0.302 25 R C -0.887 175.254 176.300 -0.266 0.000 1.041 25 R CA -0.430 55.448 56.100 -0.370 0.000 0.899 25 R CB 0.751 30.926 30.300 -0.209 0.000 1.167 25 R HN 0.446 nan 8.270 nan 0.000 0.483 26 F N 0.146 120.037 119.950 -0.099 0.000 2.914 26 F HA 0.756 5.283 4.527 0.000 0.000 0.379 26 F C -0.112 175.574 175.800 -0.190 0.000 1.324 26 F CA -1.580 56.341 58.000 -0.132 0.000 1.112 26 F CB 0.724 39.627 39.000 -0.161 0.000 1.574 26 F HN 0.269 nan 8.300 nan 0.000 0.483 27 R N -0.611 119.979 120.500 0.149 0.000 2.752 27 R HA 0.657 4.997 4.340 -0.000 0.000 0.277 27 R C -2.323 173.893 176.300 -0.141 0.000 1.024 27 R CA -0.913 55.158 56.100 -0.049 0.000 0.866 27 R CB 1.262 31.618 30.300 0.093 0.000 1.278 27 R HN 0.486 nan 8.270 nan 0.000 0.473 28 F N -0.524 119.503 119.950 0.128 0.000 2.540 28 F HA 0.792 5.319 4.527 -0.000 0.000 0.317 28 F C 0.589 176.441 175.800 0.086 0.000 1.104 28 F CA -1.476 56.579 58.000 0.092 0.000 0.913 28 F CB 1.231 40.276 39.000 0.074 0.000 1.170 28 F HN 0.786 nan 8.300 nan 0.000 0.450 29 G N 0.200 109.179 108.800 0.300 0.000 2.563 29 G HA2 0.694 4.654 3.960 -0.000 0.000 0.283 29 G HA3 0.694 4.654 3.960 -0.000 0.000 0.283 29 G C -1.404 173.616 174.900 0.200 0.000 1.309 29 G CA -0.418 44.830 45.100 0.247 0.000 1.022 29 G HN 1.219 nan 8.290 nan 0.000 0.501 30 A N -0.862 122.076 122.820 0.196 0.000 2.530 30 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 30 A C -1.194 176.487 177.584 0.161 0.000 1.059 30 A CA -0.478 51.638 52.037 0.131 0.000 0.782 30 A CB 0.886 19.922 19.000 0.060 0.000 1.301 30 A HN 0.924 nan 8.150 nan 0.000 0.394 31 L N 2.799 124.085 121.223 0.105 0.000 2.289 31 L HA 0.821 5.161 4.340 -0.000 0.000 0.285 31 L C -1.107 175.779 176.870 0.026 0.000 1.049 31 L CA -0.593 54.288 54.840 0.069 0.000 0.804 31 L CB 1.451 43.505 42.059 -0.009 0.000 1.195 31 L HN 0.530 nan 8.230 nan 0.000 0.428 32 V N 5.307 125.232 119.914 0.019 0.000 2.668 32 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 32 V C -0.538 175.536 176.094 -0.032 0.000 1.071 32 V CA -0.626 61.670 62.300 -0.007 0.000 0.894 32 V CB 2.238 34.062 31.823 0.000 0.000 1.008 32 V HN 0.453 nan 8.190 nan 0.000 0.425 33 V N 5.439 125.327 119.914 -0.044 0.000 2.481 33 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 33 V C -0.263 175.801 176.094 -0.051 0.000 1.042 33 V CA -0.551 61.716 62.300 -0.055 0.000 0.928 33 V CB 1.780 33.571 31.823 -0.053 0.000 0.986 33 V HN 0.573 nan 8.190 nan 0.000 0.462 34 V N 3.631 123.498 119.914 -0.078 0.000 2.482 34 V HA 0.902 5.022 4.120 -0.000 0.000 0.295 34 V C 0.381 176.426 176.094 -0.082 0.000 1.026 34 V CA 0.055 62.295 62.300 -0.100 0.000 0.856 34 V CB 1.468 33.159 31.823 -0.220 0.000 1.001 34 V HN 1.085 nan 8.190 nan 0.000 0.424 35 G N 2.597 111.440 108.800 0.072 0.000 2.727 35 G HA2 0.606 4.566 3.960 -0.000 0.000 0.289 35 G HA3 0.606 4.566 3.960 -0.000 0.000 0.289 35 G C -0.314 174.778 174.900 0.320 0.000 1.418 35 G CA 0.101 45.316 45.100 0.192 0.000 0.818 35 G HN 0.572 nan 8.290 nan 0.000 0.486 36 D N -1.973 118.572 120.400 0.243 0.000 2.454 36 D HA 0.077 4.717 4.640 -0.000 0.000 0.214 36 D C 0.961 177.290 176.300 0.049 0.000 1.088 36 D CA -0.219 53.845 54.000 0.106 0.000 0.855 36 D CB 0.393 41.191 40.800 -0.002 0.000 1.025 36 D HN 0.523 nan 8.370 nan 0.000 0.502 37 R N -0.604 119.929 120.500 0.055 0.000 3.415 37 R HA -0.123 4.217 4.340 -0.000 0.000 0.308 37 R C -0.618 175.695 176.300 0.021 0.000 1.126 37 R CA 0.358 56.476 56.100 0.031 0.000 0.797 37 R CB -2.381 27.932 30.300 0.021 0.000 1.462 37 R HN 0.277 nan 8.270 nan 0.000 0.454 38 Q N -1.321 118.495 119.800 0.027 0.000 2.643 38 Q HA 0.248 4.588 4.340 -0.000 0.000 0.267 38 Q C 0.526 176.542 176.000 0.026 0.000 0.702 38 Q CA 0.534 56.348 55.803 0.020 0.000 1.046 38 Q CB 1.414 30.158 28.738 0.010 0.000 1.449 38 Q HN 0.500 nan 8.270 nan 0.000 0.362 39 G N 0.626 109.445 108.800 0.032 0.000 2.604 39 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.205 39 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.205 39 G C 0.092 175.021 174.900 0.049 0.000 1.186 39 G CA -0.653 44.468 45.100 0.034 0.000 0.753 39 G HN 0.229 nan 8.290 nan 0.000 0.526 40 R N 1.100 121.645 120.500 0.075 0.000 2.449 40 R HA 0.467 4.807 4.340 -0.000 0.000 0.296 40 R C 0.014 176.380 176.300 0.109 0.000 1.047 40 R CA 0.953 57.123 56.100 0.117 0.000 1.018 40 R CB 0.881 31.306 30.300 0.208 0.000 0.962 40 R HN 0.775 nan 8.270 nan 0.000 0.428 41 V N -0.745 119.204 119.914 0.058 0.000 3.242 41 V HA 0.902 5.022 4.120 -0.000 0.000 0.298 41 V C -0.294 175.778 176.094 -0.037 0.000 1.352 41 V CA -1.071 61.233 62.300 0.007 0.000 1.052 41 V CB 2.268 34.092 31.823 0.001 0.000 1.101 41 V HN 0.865 nan 8.190 nan 0.000 0.446 42 G N 0.573 109.328 108.800 -0.075 0.000 2.716 42 G HA2 0.597 4.557 3.960 -0.000 0.000 0.299 42 G HA3 0.597 4.557 3.960 -0.000 0.000 0.299 42 G C -2.271 172.582 174.900 -0.080 0.000 1.450 42 G CA -0.558 44.495 45.100 -0.077 0.000 0.968 42 G HN 1.053 nan 8.290 nan 0.000 0.566 43 L N 1.430 122.622 121.223 -0.052 0.000 2.362 43 L HA 0.954 5.294 4.340 -0.000 0.000 0.271 43 L C 0.333 177.214 176.870 0.020 0.000 1.002 43 L CA -0.373 54.430 54.840 -0.061 0.000 0.818 43 L CB 2.165 44.132 42.059 -0.154 0.000 1.298 43 L HN 0.963 nan 8.230 nan 0.000 0.420 44 G N 2.889 111.736 108.800 0.077 0.000 2.720 44 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 44 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 44 G C -1.892 173.220 174.900 0.353 0.000 1.437 44 G CA -0.583 44.677 45.100 0.266 0.000 0.886 44 G HN 0.627 nan 8.290 nan 0.000 0.509 45 F N 0.065 120.126 119.950 0.186 0.000 2.551 45 F HA 0.863 5.390 4.527 0.000 0.000 0.316 45 F C 0.228 176.200 175.800 0.287 0.000 1.089 45 F CA -1.224 56.874 58.000 0.163 0.000 0.915 45 F CB 2.303 41.356 39.000 0.088 0.000 1.186 45 F HN 0.714 nan 8.300 nan 0.000 0.456 46 G N 2.097 110.943 108.800 0.076 0.000 2.400 46 G HA2 0.599 4.559 3.960 -0.000 0.000 0.333 46 G HA3 0.599 4.559 3.960 -0.000 0.000 0.333 46 G C -1.740 173.144 174.900 -0.027 0.000 1.143 46 G CA -1.163 43.946 45.100 0.015 0.000 0.914 46 G HN 0.633 nan 8.290 nan 0.000 0.480 47 K N 0.603 120.982 120.400 -0.035 0.000 2.579 47 K HA 0.672 4.992 4.320 -0.000 0.000 0.225 47 K C -0.370 176.277 176.600 0.077 0.000 0.992 47 K CA -0.259 56.043 56.287 0.024 0.000 1.018 47 K CB 1.814 34.289 32.500 -0.042 0.000 1.249 47 K HN 0.662 nan 8.250 nan 0.000 0.489 48 A N 2.159 125.064 122.820 0.141 0.000 2.498 48 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 48 A C -2.217 175.525 177.584 0.263 0.000 1.075 48 A CA -1.620 50.507 52.037 0.149 0.000 0.714 48 A CB 1.152 20.210 19.000 0.096 0.000 1.299 48 A HN 0.378 nan 8.150 nan 0.000 0.407 49 P HA 0.050 nan 4.420 nan 0.000 0.239 49 P C -0.037 177.527 177.300 0.441 0.000 1.184 49 P CA 1.097 64.342 63.100 0.243 0.000 0.760 49 P CB 0.458 32.221 31.700 0.106 0.000 0.884 50 E N -1.499 118.911 120.200 0.350 0.000 2.416 50 E HA 0.192 4.542 4.350 -0.000 0.000 0.273 50 E C 1.128 177.583 176.600 -0.242 0.000 0.935 50 E CA -0.936 55.562 56.400 0.163 0.000 0.784 50 E CB 2.321 32.063 29.700 0.071 0.000 1.301 50 E HN -0.366 nan 8.360 nan 0.000 0.454 51 V N 1.910 121.563 119.914 -0.435 0.000 2.216 51 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 51 V C -1.128 174.808 176.094 -0.264 0.000 1.044 51 V CA 2.035 64.022 62.300 -0.522 0.000 0.995 51 V CB -1.275 30.325 31.823 -0.372 0.000 0.633 51 V HN 0.556 nan 8.190 nan 0.000 0.446 52 P HA -0.022 nan 4.420 nan 0.000 0.222 52 P C 1.914 179.161 177.300 -0.089 0.000 1.153 52 P CA 0.748 63.785 63.100 -0.106 0.000 0.798 52 P CB -0.027 31.627 31.700 -0.078 0.000 0.796 53 L N -0.295 120.881 121.223 -0.079 0.000 2.081 53 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 53 L C 2.250 179.087 176.870 -0.055 0.000 1.080 53 L CA 2.415 57.221 54.840 -0.057 0.000 0.754 53 L CB -1.812 40.232 42.059 -0.024 0.000 0.893 53 L HN 0.000 nan 8.230 nan 0.000 0.433 54 A N -0.818 121.969 122.820 -0.055 0.000 1.872 54 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 54 A C 2.354 179.912 177.584 -0.044 0.000 1.187 54 A CA 1.430 53.448 52.037 -0.031 0.000 0.614 54 A CB -0.706 18.285 19.000 -0.014 0.000 0.826 54 A HN 0.206 nan 8.150 nan 0.000 0.442 55 V N -0.183 119.692 119.914 -0.064 0.000 2.380 55 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 55 V C 2.591 178.653 176.094 -0.054 0.000 1.063 55 V CA 2.403 64.671 62.300 -0.053 0.000 1.055 55 V CB -0.854 30.932 31.823 -0.062 0.000 0.657 55 V HN 0.615 nan 8.190 nan 0.000 0.455 56 Q N -0.892 118.867 119.800 -0.070 0.000 2.354 56 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 56 Q C 2.288 178.217 176.000 -0.118 0.000 0.933 56 Q CA 0.773 56.527 55.803 -0.082 0.000 0.901 56 Q CB -0.077 28.608 28.738 -0.088 0.000 1.007 56 Q HN 0.536 nan 8.270 nan 0.000 0.495 57 K N -0.216 120.103 120.400 -0.135 0.000 2.116 57 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 57 K C 1.821 178.220 176.600 -0.336 0.000 1.052 57 K CA 0.953 57.100 56.287 -0.233 0.000 0.952 57 K CB 0.007 32.426 32.500 -0.135 0.000 0.729 57 K HN 0.187 nan 8.250 nan 0.000 0.446 58 A N 0.701 123.452 122.820 -0.114 0.000 1.930 58 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 58 A C 2.270 179.842 177.584 -0.019 0.000 1.175 58 A CA 1.791 53.833 52.037 0.007 0.000 0.627 58 A CB -0.948 18.092 19.000 0.067 0.000 0.815 58 A HN 0.492 nan 8.150 nan 0.000 0.443 59 G N -2.035 106.735 108.800 -0.050 0.000 2.443 59 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 59 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 59 G C 1.473 176.337 174.900 -0.060 0.000 1.131 59 G CA 1.131 46.201 45.100 -0.050 0.000 0.775 59 G HN 0.561 nan 8.290 nan 0.000 0.547 60 Y N 0.909 121.047 120.300 -0.270 0.000 2.242 60 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 60 Y C 2.125 177.881 175.900 -0.240 0.000 1.137 60 Y CA 0.846 58.761 58.100 -0.309 0.000 1.181 60 Y CB -0.128 38.063 38.460 -0.448 0.000 0.989 60 Y HN 0.287 nan 8.280 nan 0.000 0.527 61 Y N -0.923 119.298 120.300 -0.132 0.000 2.519 61 Y HA 0.244 4.794 4.550 -0.000 0.000 0.287 61 Y C 2.405 178.231 175.900 -0.123 0.000 1.128 61 Y CA 0.284 58.276 58.100 -0.180 0.000 1.282 61 Y CB -1.079 37.348 38.460 -0.055 0.000 1.027 61 Y HN 0.184 nan 8.280 nan 0.000 0.551 62 A N -0.382 122.439 122.820 0.001 0.000 2.206 62 A HA 0.012 4.332 4.320 -0.000 0.000 0.211 62 A C 2.029 179.509 177.584 -0.174 0.000 1.158 62 A CA 0.642 52.641 52.037 -0.064 0.000 0.761 62 A CB -0.222 18.736 19.000 -0.070 0.000 0.801 62 A HN 0.162 nan 8.150 nan 0.000 0.473 63 R N 0.267 120.654 120.500 -0.189 0.000 2.156 63 R HA 0.097 4.437 4.340 -0.000 0.000 0.207 63 R C 1.470 177.669 176.300 -0.168 0.000 1.040 63 R CA 0.683 56.642 56.100 -0.235 0.000 1.013 63 R CB -0.079 30.127 30.300 -0.157 0.000 0.931 63 R HN 0.687 nan 8.270 nan 0.000 0.465 64 R N -0.110 120.298 120.500 -0.153 0.000 2.527 64 R HA 0.209 4.549 4.340 -0.000 0.000 0.236 64 R C -0.024 176.243 176.300 -0.055 0.000 1.257 64 R CA -0.463 55.581 56.100 -0.094 0.000 1.088 64 R CB -0.357 29.883 30.300 -0.102 0.000 1.396 64 R HN -0.039 nan 8.270 nan 0.000 0.571 65 N N -0.485 118.202 118.700 -0.021 0.000 2.716 65 N HA -0.131 4.609 4.740 -0.000 0.000 0.250 65 N C -1.149 174.356 175.510 -0.008 0.000 1.033 65 N CA 0.706 53.759 53.050 0.005 0.000 0.727 65 N CB -0.484 38.027 38.487 0.041 0.000 0.950 65 N HN 0.473 nan 8.380 nan 0.000 0.541 66 M N 0.518 120.107 119.600 -0.018 0.000 2.180 66 M HA 0.374 4.854 4.480 -0.000 0.000 0.350 66 M C 0.059 176.362 176.300 0.006 0.000 1.125 66 M CA -0.732 54.555 55.300 -0.022 0.000 1.031 66 M CB 1.576 34.159 32.600 -0.029 0.000 1.623 66 M HN -0.115 nan 8.290 nan 0.000 0.451 67 V N 2.498 122.417 119.914 0.008 0.000 2.667 67 V HA 0.400 4.520 4.120 -0.000 0.000 0.308 67 V C -0.283 175.826 176.094 0.025 0.000 1.048 67 V CA -0.776 61.534 62.300 0.017 0.000 0.928 67 V CB 2.198 34.028 31.823 0.013 0.000 1.004 67 V HN 0.709 nan 8.190 nan 0.000 0.444 68 E N 1.876 122.093 120.200 0.028 0.000 2.175 68 E HA 0.530 4.880 4.350 -0.000 0.000 0.278 68 E C -1.102 175.514 176.600 0.027 0.000 0.969 68 E CA -0.264 56.156 56.400 0.033 0.000 0.796 68 E CB 1.831 31.552 29.700 0.034 0.000 1.104 68 E HN 0.438 nan 8.360 nan 0.000 0.395 69 V N 6.734 126.663 119.914 0.026 0.000 2.311 69 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 69 V C -2.119 173.989 176.094 0.023 0.000 1.022 69 V CA -1.826 60.486 62.300 0.021 0.000 0.830 69 V CB 1.073 32.905 31.823 0.015 0.000 1.012 69 V HN 0.657 nan 8.190 nan 0.000 0.452 70 P HA 0.149 nan 4.420 nan 0.000 0.258 70 P C -0.080 177.237 177.300 0.028 0.000 1.563 70 P CA -0.147 62.970 63.100 0.029 0.000 1.241 70 P CB 0.025 31.748 31.700 0.038 0.000 1.811 71 L N 2.025 123.261 121.223 0.022 0.000 2.482 71 L HA 0.047 4.387 4.340 -0.000 0.000 0.273 71 L C 1.054 177.937 176.870 0.021 0.000 1.228 71 L CA 1.231 56.083 54.840 0.019 0.000 0.827 71 L CB 0.143 42.211 42.059 0.015 0.000 1.099 71 L HN 0.318 nan 8.230 nan 0.000 0.494 72 Q N 2.145 121.957 119.800 0.020 0.000 3.761 72 Q HA 0.221 4.561 4.340 -0.000 0.000 0.206 72 Q C -0.628 175.381 176.000 0.015 0.000 0.900 72 Q CA -0.240 55.574 55.803 0.019 0.000 0.737 72 Q CB 0.443 29.196 28.738 0.025 0.000 1.454 72 Q HN 0.681 nan 8.270 nan 0.000 0.448 73 N N 0.741 119.448 118.700 0.012 0.000 2.862 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.246 73 N C 0.263 175.778 175.510 0.008 0.000 1.111 73 N CA 0.873 53.929 53.050 0.009 0.000 0.688 73 N CB -0.758 37.734 38.487 0.009 0.000 1.018 73 N HN 0.891 nan 8.380 nan 0.000 0.556 74 G N -1.021 107.783 108.800 0.008 0.000 2.221 74 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 74 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 74 G C 0.245 175.148 174.900 0.005 0.000 1.041 74 G CA 1.357 46.461 45.100 0.006 0.000 0.807 74 G HN 0.922 nan 8.290 nan 0.000 0.502 75 T N -1.819 112.739 114.554 0.007 0.000 2.606 75 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 75 T C -1.351 173.352 174.700 0.006 0.000 1.113 75 T CA -0.054 62.048 62.100 0.004 0.000 1.106 75 T CB 1.178 70.049 68.868 0.006 0.000 1.611 75 T HN 0.682 nan 8.240 nan 0.000 0.471 76 I N 2.073 122.646 120.570 0.004 0.000 2.571 76 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 76 I C -1.682 174.448 176.117 0.022 0.000 1.115 76 I CA -2.138 59.165 61.300 0.005 0.000 1.045 76 I CB 2.959 40.943 38.000 -0.027 0.000 1.238 76 I HN 0.478 nan 8.210 nan 0.000 0.424 77 P HA -0.155 nan 4.420 nan 0.000 0.213 77 P C -0.111 177.274 177.300 0.141 0.000 1.170 77 P CA 1.472 64.635 63.100 0.104 0.000 0.902 77 P CB -0.234 31.549 31.700 0.138 0.000 0.789 78 H N -1.851 117.222 119.070 0.005 0.000 2.499 78 H HA 0.575 5.131 4.556 -0.000 0.000 0.340 78 H C -0.107 175.225 175.328 0.006 0.000 1.148 78 H CA -1.231 54.820 56.048 0.006 0.000 1.215 78 H CB 0.802 30.568 29.762 0.006 0.000 1.529 78 H HN -0.188 nan 8.280 nan 0.000 0.510 79 E N 1.117 121.320 120.200 0.005 0.000 2.428 79 E HA 0.285 4.635 4.350 -0.000 0.000 0.257 79 E C -0.674 175.863 176.600 -0.104 0.000 1.197 79 E CA -0.042 56.331 56.400 -0.046 0.000 0.974 79 E CB 0.380 30.083 29.700 0.005 0.000 0.976 79 E HN 0.598 nan 8.360 nan 0.000 0.463 80 I N -2.036 118.489 120.570 -0.075 0.000 2.702 80 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 80 I C -1.498 174.603 176.117 -0.026 0.000 1.342 80 I CA -0.940 60.326 61.300 -0.056 0.000 1.063 80 I CB 1.823 39.770 38.000 -0.088 0.000 1.331 80 I HN 0.266 nan 8.210 nan 0.000 0.427 81 E N 5.094 125.291 120.200 -0.006 0.000 2.400 81 E HA 0.543 4.893 4.350 -0.000 0.000 0.232 81 E C -0.880 175.730 176.600 0.017 0.000 0.988 81 E CA -0.721 55.682 56.400 0.005 0.000 0.823 81 E CB 1.328 31.032 29.700 0.008 0.000 1.246 81 E HN 0.381 nan 8.360 nan 0.000 0.441 82 V N 2.602 122.529 119.914 0.022 0.000 2.408 82 V HA 0.041 4.161 4.120 -0.000 0.000 0.267 82 V C 0.558 176.695 176.094 0.071 0.000 1.047 82 V CA -0.435 61.890 62.300 0.042 0.000 0.937 82 V CB 0.782 32.630 31.823 0.042 0.000 0.999 82 V HN 0.619 nan 8.190 nan 0.000 0.472 83 E N 3.517 123.758 120.200 0.068 0.000 2.299 83 E HA 0.057 4.407 4.350 -0.000 0.000 0.272 83 E C -0.321 176.362 176.600 0.138 0.000 1.043 83 E CA -0.048 56.399 56.400 0.078 0.000 0.895 83 E CB 0.651 30.371 29.700 0.033 0.000 1.011 83 E HN 0.628 nan 8.360 nan 0.000 0.432 84 F N 3.002 122.950 119.950 -0.004 0.000 2.819 84 F HA 0.237 4.764 4.527 -0.000 0.000 0.294 84 F C 1.153 176.942 175.800 -0.017 0.000 1.166 84 F CA 0.396 58.390 58.000 -0.010 0.000 1.374 84 F CB -0.007 38.999 39.000 0.011 0.000 0.956 84 F HN 0.743 nan 8.300 nan 0.000 0.509 85 G N 1.322 110.057 108.800 -0.108 0.000 5.266 85 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.262 85 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.262 85 G C 1.460 176.326 174.900 -0.056 0.000 1.359 85 G CA 0.358 45.376 45.100 -0.136 0.000 0.955 85 G HN 0.843 nan 8.290 nan 0.000 0.754 86 A N -0.315 122.481 122.820 -0.041 0.000 2.067 86 A HA 0.597 4.917 4.320 -0.000 0.000 0.217 86 A C 1.287 178.921 177.584 0.084 0.000 1.156 86 A CA 2.152 54.207 52.037 0.029 0.000 0.683 86 A CB 0.040 19.067 19.000 0.046 0.000 0.808 86 A HN 1.333 nan 8.150 nan 0.000 0.455 87 S N -0.450 115.341 115.700 0.150 0.000 2.736 87 S HA 0.407 4.877 4.470 -0.000 0.000 0.285 87 S C -0.663 174.015 174.600 0.129 0.000 1.163 87 S CA -0.704 57.577 58.200 0.135 0.000 1.025 87 S CB 1.645 64.932 63.200 0.145 0.000 1.030 87 S HN 0.432 nan 8.310 nan 0.000 0.486 88 K N 2.623 123.068 120.400 0.074 0.000 2.118 88 K HA 0.557 4.877 4.320 -0.000 0.000 0.264 88 K C -1.015 175.609 176.600 0.040 0.000 1.000 88 K CA -0.544 55.777 56.287 0.057 0.000 0.929 88 K CB 0.584 33.105 32.500 0.036 0.000 1.021 88 K HN 0.449 nan 8.250 nan 0.000 0.463 89 I N 4.231 124.819 120.570 0.030 0.000 2.548 89 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 89 I C -1.023 175.096 176.117 0.003 0.000 1.103 89 I CA -0.688 60.618 61.300 0.011 0.000 1.049 89 I CB 1.874 39.873 38.000 -0.001 0.000 1.232 89 I HN 0.364 nan 8.210 nan 0.000 0.429 90 V N 7.713 127.626 119.914 -0.001 0.000 2.743 90 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 90 V C -0.065 176.021 176.094 -0.013 0.000 1.057 90 V CA -0.581 61.716 62.300 -0.005 0.000 1.006 90 V CB 2.128 33.950 31.823 -0.002 0.000 1.024 90 V HN 0.601 nan 8.190 nan 0.000 0.473 91 L N 3.527 124.739 121.223 -0.019 0.000 2.422 91 L HA 0.368 4.708 4.340 -0.000 0.000 0.263 91 L C -0.258 176.596 176.870 -0.027 0.000 1.372 91 L CA -0.146 54.678 54.840 -0.026 0.000 0.857 91 L CB 0.591 42.627 42.059 -0.037 0.000 1.024 91 L HN 0.664 nan 8.230 nan 0.000 0.507 92 K N 4.127 124.518 120.400 -0.015 0.000 2.298 92 K HA 0.439 4.759 4.320 -0.000 0.000 0.280 92 K C -2.291 174.305 176.600 -0.008 0.000 1.032 92 K CA -1.506 54.776 56.287 -0.009 0.000 0.958 92 K CB 0.952 33.451 32.500 -0.002 0.000 0.978 92 K HN 0.138 nan 8.250 nan 0.000 0.472 93 P HA 0.029 nan 4.420 nan 0.000 0.268 93 P C -1.305 175.998 177.300 0.005 0.000 1.205 93 P CA -0.025 63.077 63.100 0.003 0.000 0.771 93 P CB 1.319 33.028 31.700 0.016 0.000 0.858 94 A N 1.921 124.744 122.820 0.004 0.000 2.504 94 A HA 0.857 5.177 4.320 -0.000 0.000 0.285 94 A C -0.073 177.514 177.584 0.005 0.000 1.261 94 A CA 0.187 52.227 52.037 0.004 0.000 0.741 94 A CB 1.178 20.179 19.000 0.002 0.000 1.327 94 A HN 0.488 nan 8.150 nan 0.000 0.441 95 A N -1.542 121.280 122.820 0.005 0.000 1.702 95 A HA 0.606 4.926 4.320 -0.000 0.000 0.151 95 A C -2.439 175.147 177.584 0.004 0.000 1.611 95 A CA 0.085 52.125 52.037 0.005 0.000 1.414 95 A CB -0.712 18.292 19.000 0.007 0.000 1.183 95 A HN 0.496 nan 8.150 nan 0.000 0.917 96 P HA 0.342 nan 4.420 nan 0.000 0.266 96 P C 0.499 177.800 177.300 0.002 0.000 1.419 96 P CA 1.449 64.551 63.100 0.003 0.000 1.112 96 P CB -0.212 31.490 31.700 0.003 0.000 1.438 97 G N 2.953 111.754 108.800 0.002 0.000 2.390 97 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.299 97 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.299 97 G C 0.958 175.859 174.900 0.000 0.000 1.002 97 G CA 0.694 45.795 45.100 0.001 0.000 0.979 97 G HN 0.385 nan 8.290 nan 0.000 0.513 98 T N -0.359 114.195 114.554 0.000 0.000 2.732 98 T HA 0.397 4.747 4.350 -0.000 0.000 0.261 98 T C 1.705 176.404 174.700 -0.001 0.000 1.040 98 T CA 1.700 63.800 62.100 -0.000 0.000 1.145 98 T CB -0.183 68.685 68.868 -0.000 0.000 0.866 98 T HN 2.224 nan 8.240 nan 0.000 0.427 99 G N 0.104 108.903 108.800 -0.002 0.000 2.570 99 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 99 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 99 G C -0.679 174.218 174.900 -0.004 0.000 1.257 99 G CA -0.780 44.318 45.100 -0.003 0.000 0.846 99 G HN 0.330 nan 8.290 nan 0.000 0.627 100 V N 2.527 122.438 119.914 -0.005 0.000 2.229 100 V HA 0.172 4.292 4.120 -0.000 0.000 0.245 100 V C 1.093 177.182 176.094 -0.008 0.000 1.243 100 V CA -0.432 61.863 62.300 -0.007 0.000 1.176 100 V CB 0.055 31.873 31.823 -0.009 0.000 1.323 100 V HN 0.537 nan 8.190 nan 0.000 0.499 101 I N 4.231 124.796 120.570 -0.008 0.000 2.349 101 I HA 0.491 4.661 4.170 -0.000 0.000 0.302 101 I C 0.648 176.759 176.117 -0.010 0.000 1.180 101 I CA 0.733 62.028 61.300 -0.007 0.000 1.405 101 I CB -0.948 37.048 38.000 -0.006 0.000 1.474 101 I HN 0.613 nan 8.210 nan 0.000 0.632 102 A N 3.956 126.769 122.820 -0.011 0.000 2.601 102 A HA 0.778 5.098 4.320 -0.000 0.000 0.291 102 A C 0.167 177.742 177.584 -0.015 0.000 1.075 102 A CA -0.206 51.822 52.037 -0.014 0.000 0.671 102 A CB 0.755 19.744 19.000 -0.018 0.000 1.277 102 A HN 0.564 nan 8.150 nan 0.000 0.417 103 G N -0.548 108.242 108.800 -0.017 0.000 2.447 103 G HA2 0.512 4.472 3.960 -0.000 0.000 0.269 103 G HA3 0.512 4.472 3.960 -0.000 0.000 0.269 103 G C 1.192 176.079 174.900 -0.021 0.000 1.455 103 G CA 0.482 45.571 45.100 -0.017 0.000 1.061 103 G HN 1.832 nan 8.290 nan 0.000 0.545 104 A N -1.821 120.986 122.820 -0.022 0.000 2.066 104 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 104 A C 2.287 179.851 177.584 -0.034 0.000 1.157 104 A CA 1.580 53.602 52.037 -0.024 0.000 0.670 104 A CB -0.242 18.746 19.000 -0.021 0.000 0.804 104 A HN 0.356 nan 8.150 nan 0.000 0.453 105 V N 0.077 119.966 119.914 -0.042 0.000 2.391 105 V HA -0.017 4.103 4.120 -0.000 0.000 0.237 105 V C -1.208 174.850 176.094 -0.060 0.000 1.046 105 V CA 1.301 63.565 62.300 -0.060 0.000 1.053 105 V CB -1.072 30.706 31.823 -0.074 0.000 0.704 105 V HN 0.298 nan 8.190 nan 0.000 0.475 106 P HA 0.059 nan 4.420 nan 0.000 0.269 106 P C 0.873 178.152 177.300 -0.034 0.000 1.461 106 P CA 0.892 63.965 63.100 -0.045 0.000 0.809 106 P CB -0.066 31.611 31.700 -0.038 0.000 1.503 107 R N -0.436 120.045 120.500 -0.032 0.000 2.243 107 R HA 0.260 4.600 4.340 -0.000 0.000 0.193 107 R C 1.922 178.207 176.300 -0.025 0.000 0.933 107 R CA 0.631 56.717 56.100 -0.024 0.000 1.105 107 R CB -0.217 30.071 30.300 -0.020 0.000 1.169 107 R HN 0.053 nan 8.270 nan 0.000 0.599 108 A N 1.313 124.114 122.820 -0.031 0.000 2.019 108 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 108 A C 1.856 179.419 177.584 -0.035 0.000 1.164 108 A CA 0.954 52.972 52.037 -0.032 0.000 0.644 108 A CB -0.233 18.744 19.000 -0.039 0.000 0.805 108 A HN 0.201 nan 8.150 nan 0.000 0.449 109 I N -0.684 119.860 120.570 -0.044 0.000 2.400 109 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 109 I C 2.339 178.439 176.117 -0.028 0.000 1.109 109 I CA 0.922 62.196 61.300 -0.044 0.000 1.425 109 I CB -0.756 37.207 38.000 -0.062 0.000 1.094 109 I HN 0.293 nan 8.210 nan 0.000 0.425 110 L N 0.174 121.382 121.223 -0.025 0.000 2.095 110 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 110 L C 2.420 179.285 176.870 -0.009 0.000 1.080 110 L CA 1.127 55.957 54.840 -0.017 0.000 0.759 110 L CB -0.377 41.671 42.059 -0.018 0.000 0.914 110 L HN 0.234 nan 8.230 nan 0.000 0.439 111 E N 0.013 120.208 120.200 -0.008 0.000 2.031 111 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 111 E C 2.080 178.683 176.600 0.004 0.000 0.994 111 E CA 0.927 57.326 56.400 -0.002 0.000 0.800 111 E CB 0.024 29.722 29.700 -0.004 0.000 0.752 111 E HN 0.265 nan 8.360 nan 0.000 0.447 112 L N 0.323 121.549 121.223 0.006 0.000 2.478 112 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 112 L C 2.113 178.999 176.870 0.026 0.000 1.140 112 L CA 0.661 55.512 54.840 0.019 0.000 0.842 112 L CB -0.773 41.297 42.059 0.018 0.000 0.953 112 L HN 0.104 nan 8.230 nan 0.000 0.452 113 A N -0.611 122.218 122.820 0.014 0.000 1.968 113 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 113 A C 1.693 179.289 177.584 0.021 0.000 1.169 113 A CA 1.308 53.356 52.037 0.017 0.000 0.638 113 A CB -0.184 18.818 19.000 0.004 0.000 0.812 113 A HN 0.482 nan 8.150 nan 0.000 0.446 114 G N -1.771 107.038 108.800 0.015 0.000 2.151 114 G HA2 0.093 4.053 3.960 -0.000 0.000 0.140 114 G HA3 0.093 4.053 3.960 -0.000 0.000 0.140 114 G C 0.082 174.987 174.900 0.008 0.000 1.020 114 G CA 0.179 45.287 45.100 0.013 0.000 0.688 114 G HN 1.630 nan 8.290 nan 0.000 0.500 115 V N -2.704 117.213 119.914 0.004 0.000 2.815 115 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 115 V C 0.310 176.404 176.094 -0.000 0.000 1.064 115 V CA 0.197 62.498 62.300 0.001 0.000 0.952 115 V CB 2.142 33.964 31.823 -0.002 0.000 1.020 115 V HN 0.715 nan 8.190 nan 0.000 0.439 116 T N 0.410 114.964 114.554 -0.000 0.000 3.684 116 T HA 0.298 4.648 4.350 -0.000 0.000 0.317 116 T C -0.403 174.296 174.700 -0.001 0.000 0.922 116 T CA 0.100 62.199 62.100 -0.001 0.000 0.999 116 T CB -0.460 68.408 68.868 -0.000 0.000 1.204 116 T HN 0.911 nan 8.240 nan 0.000 0.534 117 D N 1.760 122.159 120.400 -0.001 0.000 3.078 117 D HA 0.344 4.984 4.640 -0.000 0.000 0.363 117 D C -0.358 175.941 176.300 -0.002 0.000 1.391 117 D CA -0.055 53.944 54.000 -0.001 0.000 0.754 117 D CB 0.828 41.629 40.800 0.001 0.000 1.238 117 D HN 0.480 nan 8.370 nan 0.000 0.500 118 I N 0.314 120.882 120.570 -0.004 0.000 2.828 118 I HA 0.416 4.585 4.170 -0.000 0.000 0.302 118 I C -0.579 175.534 176.117 -0.007 0.000 1.101 118 I CA -1.014 60.282 61.300 -0.006 0.000 1.031 118 I CB 2.711 40.705 38.000 -0.010 0.000 1.231 118 I HN -0.271 nan 8.210 nan 0.000 0.427 119 L N 3.313 124.532 121.223 -0.007 0.000 2.307 119 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 119 L C -0.557 176.307 176.870 -0.010 0.000 1.023 119 L CA -0.236 54.600 54.840 -0.007 0.000 0.810 119 L CB 1.765 43.822 42.059 -0.004 0.000 1.231 119 L HN 0.536 nan 8.230 nan 0.000 0.423 120 T N 1.884 116.432 114.554 -0.010 0.000 3.109 120 T HA 0.403 4.753 4.350 -0.000 0.000 0.311 120 T C -0.823 173.871 174.700 -0.010 0.000 1.011 120 T CA -0.714 61.379 62.100 -0.012 0.000 1.026 120 T CB 2.058 70.916 68.868 -0.017 0.000 1.047 120 T HN 0.387 nan 8.240 nan 0.000 0.448 121 K N 1.808 122.203 120.400 -0.008 0.000 2.295 121 K HA 0.654 4.974 4.320 -0.000 0.000 0.239 121 K C -1.022 175.575 176.600 -0.005 0.000 0.991 121 K CA -0.725 55.559 56.287 -0.005 0.000 0.845 121 K CB 1.390 33.888 32.500 -0.003 0.000 1.197 121 K HN 0.490 nan 8.250 nan 0.000 0.441 122 E N 2.569 122.767 120.200 -0.003 0.000 2.267 122 E HA 0.273 4.623 4.350 -0.000 0.000 0.248 122 E C -0.932 175.671 176.600 0.004 0.000 0.899 122 E CA -0.756 55.644 56.400 0.000 0.000 0.764 122 E CB 0.924 30.623 29.700 -0.003 0.000 1.227 122 E HN 0.232 nan 8.360 nan 0.000 0.421 123 L N 1.475 122.703 121.223 0.008 0.000 2.375 123 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 123 L C 1.152 178.031 176.870 0.015 0.000 1.058 123 L CA 0.219 55.065 54.840 0.010 0.000 0.803 123 L CB 0.416 42.480 42.059 0.009 0.000 1.212 123 L HN 0.779 nan 8.230 nan 0.000 0.451 124 G N 1.049 109.858 108.800 0.014 0.000 2.782 124 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.228 124 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.228 124 G C -0.091 174.822 174.900 0.021 0.000 1.372 124 G CA -0.142 44.969 45.100 0.019 0.000 0.862 124 G HN 0.799 nan 8.290 nan 0.000 0.547 125 S N -0.191 115.524 115.700 0.026 0.000 2.611 125 S HA 0.191 4.661 4.470 -0.000 0.000 0.317 125 S C 1.454 176.071 174.600 0.028 0.000 1.208 125 S CA 0.424 58.639 58.200 0.026 0.000 1.217 125 S CB -0.228 62.990 63.200 0.030 0.000 1.085 125 S HN 0.612 nan 8.310 nan 0.000 0.529 126 R N 4.171 124.681 120.500 0.016 0.000 4.739 126 R HA 0.090 4.430 4.340 -0.000 0.000 0.203 126 R C 0.549 176.852 176.300 0.006 0.000 2.125 126 R CA -0.149 55.956 56.100 0.009 0.000 1.743 126 R CB -0.502 29.799 30.300 0.002 0.000 1.271 126 R HN 0.539 nan 8.270 nan 0.000 0.746 127 N N 1.912 120.622 118.700 0.016 0.000 2.475 127 N HA 0.008 4.748 4.740 -0.000 0.000 0.267 127 N C -1.509 173.997 175.510 -0.006 0.000 1.169 127 N CA -1.527 51.531 53.050 0.013 0.000 0.947 127 N CB 1.170 39.678 38.487 0.034 0.000 1.061 127 N HN -0.003 nan 8.380 nan 0.000 0.466 128 P HA -0.191 nan 4.420 nan 0.000 0.218 128 P C 1.274 178.518 177.300 -0.093 0.000 1.154 128 P CA 1.563 64.634 63.100 -0.049 0.000 0.872 128 P CB 0.341 32.019 31.700 -0.036 0.000 0.790 129 I N -1.212 119.306 120.570 -0.086 0.000 2.494 129 I HA -0.050 4.120 4.170 -0.000 0.000 0.250 129 I C 2.397 178.452 176.117 -0.104 0.000 1.112 129 I CA 0.669 61.878 61.300 -0.152 0.000 1.438 129 I CB -0.667 37.255 38.000 -0.131 0.000 1.111 129 I HN -0.137 nan 8.210 nan 0.000 0.431 130 N N 1.099 119.814 118.700 0.025 0.000 2.223 130 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 130 N C 1.823 177.316 175.510 -0.028 0.000 1.016 130 N CA 1.318 54.446 53.050 0.130 0.000 0.863 130 N CB 0.145 38.784 38.487 0.253 0.000 0.983 130 N HN 0.260 nan 8.380 nan 0.000 0.429 131 I N 0.898 121.436 120.570 -0.053 0.000 2.480 131 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 131 I C 2.267 178.296 176.117 -0.148 0.000 1.124 131 I CA 0.314 61.571 61.300 -0.072 0.000 1.444 131 I CB -1.083 36.893 38.000 -0.040 0.000 1.098 131 I HN -0.052 nan 8.210 nan 0.000 0.428 132 A N 0.004 122.696 122.820 -0.212 0.000 1.940 132 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 132 A C 2.170 179.523 177.584 -0.386 0.000 1.176 132 A CA 1.561 53.417 52.037 -0.301 0.000 0.631 132 A CB -0.912 17.856 19.000 -0.387 0.000 0.814 132 A HN 0.449 nan 8.150 nan 0.000 0.446 133 Y N -1.028 118.999 120.300 -0.457 0.000 2.420 133 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 133 Y C 2.754 178.293 175.900 -0.602 0.000 1.119 133 Y CA 0.335 58.022 58.100 -0.689 0.000 1.229 133 Y CB 0.040 37.689 38.460 -1.352 0.000 1.026 133 Y HN 0.356 nan 8.280 nan 0.000 0.554 134 A N -0.503 122.139 122.820 -0.297 0.000 2.015 134 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 134 A C 1.995 179.555 177.584 -0.040 0.000 1.163 134 A CA 1.973 53.970 52.037 -0.066 0.000 0.646 134 A CB -0.823 18.196 19.000 0.031 0.000 0.806 134 A HN 0.362 nan 8.150 nan 0.000 0.448 135 T N -0.973 113.535 114.554 -0.077 0.000 3.067 135 T HA 0.087 4.437 4.350 -0.000 0.000 0.257 135 T C 1.813 176.481 174.700 -0.052 0.000 1.105 135 T CA 0.562 62.627 62.100 -0.059 0.000 1.104 135 T CB -0.029 68.798 68.868 -0.068 0.000 0.925 135 T HN 0.234 nan 8.240 nan 0.000 0.498 136 M N 1.299 120.864 119.600 -0.058 0.000 2.156 136 M HA 0.053 4.533 4.480 -0.000 0.000 0.264 136 M C 2.364 178.668 176.300 0.007 0.000 1.067 136 M CA 1.463 56.749 55.300 -0.024 0.000 1.131 136 M CB -0.652 31.953 32.600 0.008 0.000 1.368 136 M HN 0.195 nan 8.290 nan 0.000 0.416 137 E N 0.390 120.602 120.200 0.020 0.000 2.208 137 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 137 E C 1.772 178.381 176.600 0.016 0.000 0.988 137 E CA 1.344 57.765 56.400 0.035 0.000 0.828 137 E CB -0.041 29.701 29.700 0.071 0.000 0.763 137 E HN 0.383 nan 8.360 nan 0.000 0.478 138 A N 0.148 122.968 122.820 -0.000 0.000 1.969 138 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 138 A C 2.083 179.645 177.584 -0.036 0.000 1.169 138 A CA 1.071 53.095 52.037 -0.021 0.000 0.635 138 A CB -0.479 18.506 19.000 -0.026 0.000 0.810 138 A HN 0.330 nan 8.150 nan 0.000 0.445 139 L N -1.393 119.815 121.223 -0.025 0.000 2.131 139 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 139 L C 2.785 179.648 176.870 -0.011 0.000 1.087 139 L CA 0.947 55.773 54.840 -0.023 0.000 0.767 139 L CB -0.418 41.631 42.059 -0.017 0.000 0.917 139 L HN 0.288 nan 8.230 nan 0.000 0.441 140 R N 0.069 120.570 120.500 0.001 0.000 2.066 140 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 140 R C 1.226 177.536 176.300 0.017 0.000 1.131 140 R CA 0.951 57.059 56.100 0.014 0.000 0.955 140 R CB -0.190 30.123 30.300 0.022 0.000 0.851 140 R HN 0.205 nan 8.270 nan 0.000 0.432 141 Q N 0.875 120.681 119.800 0.010 0.000 2.800 141 Q HA 0.170 4.510 4.340 -0.000 0.000 0.261 141 Q C -1.055 174.943 176.000 -0.003 0.000 1.093 141 Q CA 0.459 56.274 55.803 0.019 0.000 0.943 141 Q CB -0.169 28.579 28.738 0.017 0.000 1.591 141 Q HN 0.182 nan 8.270 nan 0.000 0.429 142 L N 0.335 121.570 121.223 0.022 0.000 2.408 142 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 142 L C -0.331 176.637 176.870 0.164 0.000 0.986 142 L CA -0.991 53.878 54.840 0.048 0.000 0.820 142 L CB 1.820 43.859 42.059 -0.032 0.000 1.303 142 L HN 0.056 nan 8.230 nan 0.000 0.411 143 R N 0.994 121.690 120.500 0.327 0.000 2.651 143 R HA 0.521 4.861 4.340 -0.000 0.000 0.278 143 R C -0.966 175.400 176.300 0.110 0.000 1.010 143 R CA -0.821 55.374 56.100 0.158 0.000 0.896 143 R CB 2.176 32.532 30.300 0.093 0.000 1.211 143 R HN 0.534 nan 8.270 nan 0.000 0.456 144 T N 1.228 115.815 114.554 0.056 0.000 2.828 144 T HA 0.114 4.464 4.350 -0.000 0.000 0.290 144 T C 1.350 176.049 174.700 -0.002 0.000 1.019 144 T CA -0.561 61.558 62.100 0.032 0.000 1.031 144 T CB 1.355 70.239 68.868 0.027 0.000 1.001 144 T HN 0.445 nan 8.240 nan 0.000 0.531 145 K N 0.368 120.760 120.400 -0.013 0.000 2.442 145 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 145 K C 2.027 178.617 176.600 -0.018 0.000 1.044 145 K CA 0.793 57.066 56.287 -0.024 0.000 0.948 145 K CB -0.295 32.196 32.500 -0.016 0.000 0.762 145 K HN 0.658 nan 8.250 nan 0.000 0.472 146 A N 0.796 123.611 122.820 -0.009 0.000 1.935 146 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 146 A C 1.529 179.109 177.584 -0.006 0.000 1.178 146 A CA 1.083 53.116 52.037 -0.005 0.000 0.640 146 A CB -0.073 18.927 19.000 0.000 0.000 0.825 146 A HN 0.261 nan 8.150 nan 0.000 0.447 147 D N 0.008 120.405 120.400 -0.005 0.000 2.178 147 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 147 D C 2.053 178.344 176.300 -0.015 0.000 0.974 147 D CA 1.170 55.168 54.000 -0.003 0.000 0.841 147 D CB -0.055 40.750 40.800 0.007 0.000 0.953 147 D HN 0.222 nan 8.370 nan 0.000 0.478 148 V N 1.480 121.375 119.914 -0.032 0.000 2.237 148 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 148 V C 2.134 178.212 176.094 -0.026 0.000 1.046 148 V CA 1.681 63.956 62.300 -0.043 0.000 1.007 148 V CB -0.453 31.331 31.823 -0.065 0.000 0.638 148 V HN 0.149 nan 8.190 nan 0.000 0.445 149 E N -0.547 119.640 120.200 -0.021 0.000 2.409 149 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 149 E C 2.179 178.774 176.600 -0.009 0.000 1.024 149 E CA 0.051 56.442 56.400 -0.014 0.000 0.861 149 E CB -0.075 29.618 29.700 -0.012 0.000 0.788 149 E HN 0.208 nan 8.360 nan 0.000 0.521 150 R N 0.429 120.925 120.500 -0.008 0.000 2.316 150 R HA -0.012 4.328 4.340 -0.000 0.000 0.202 150 R C 1.433 177.732 176.300 -0.003 0.000 1.029 150 R CA 0.651 56.749 56.100 -0.003 0.000 1.018 150 R CB 0.038 30.338 30.300 -0.000 0.000 0.888 150 R HN 0.297 nan 8.270 nan 0.000 0.471 151 L N -1.083 120.136 121.223 -0.006 0.000 2.609 151 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 151 L C 1.647 178.513 176.870 -0.006 0.000 1.064 151 L CA -0.085 54.752 54.840 -0.005 0.000 0.873 151 L CB -0.068 41.987 42.059 -0.006 0.000 1.139 151 L HN -0.148 nan 8.230 nan 0.000 0.490 152 R N 0.547 121.041 120.500 -0.009 0.000 2.313 152 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 152 R C 1.451 177.748 176.300 -0.006 0.000 0.958 152 R CA 0.156 56.251 56.100 -0.008 0.000 1.047 152 R CB 0.106 30.399 30.300 -0.011 0.000 0.955 152 R HN 0.283 nan 8.270 nan 0.000 0.481 153 K N 0.705 121.102 120.400 -0.005 0.000 2.005 153 K HA 0.057 4.377 4.320 -0.000 0.000 0.214 153 K C 1.006 177.605 176.600 -0.002 0.000 1.030 153 K CA 1.259 57.544 56.287 -0.003 0.000 0.955 153 K CB -0.530 31.969 32.500 -0.002 0.000 0.767 153 K HN 0.270 nan 8.250 nan 0.000 0.446 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925