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 1o94_1_F DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 K N 1.282 121.681 120.400 -0.000 0.000 2.259 2 K HA 0.711 5.031 4.320 0.000 0.000 0.252 2 K C -1.308 175.284 176.600 -0.014 0.000 0.936 2 K CA -0.534 55.753 56.287 0.000 0.000 0.810 2 K CB 1.259 33.774 32.500 0.025 0.000 1.143 2 K HN 0.504 nan 8.250 nan 0.000 0.427 3 I N 4.239 124.794 120.570 -0.024 0.000 2.406 3 I HA 0.258 4.428 4.170 0.000 0.000 0.290 3 I C -1.009 175.071 176.117 -0.062 0.000 0.999 3 I CA -1.113 60.164 61.300 -0.038 0.000 1.124 3 I CB 1.534 39.519 38.000 -0.025 0.000 1.289 3 I HN 0.354 nan 8.210 nan 0.000 0.441 4 L N 8.509 129.687 121.223 -0.075 0.000 2.272 4 L HA 0.560 4.900 4.340 0.000 0.000 0.289 4 L C -0.793 176.037 176.870 -0.066 0.000 1.032 4 L CA -0.220 54.566 54.840 -0.091 0.000 0.810 4 L CB 1.462 43.461 42.059 -0.100 0.000 1.205 4 L HN 0.300 nan 8.230 nan 0.000 0.422 5 V N 6.356 126.234 119.914 -0.060 0.000 2.459 5 V HA 0.470 4.590 4.120 0.000 0.000 0.295 5 V C -0.151 175.939 176.094 -0.007 0.000 1.029 5 V CA -0.632 61.648 62.300 -0.033 0.000 0.874 5 V CB 1.729 33.532 31.823 -0.034 0.000 0.985 5 V HN 0.503 nan 8.190 nan 0.000 0.438 6 I N 4.293 124.885 120.570 0.037 0.000 2.307 6 I HA 0.519 4.689 4.170 0.000 0.000 0.289 6 I C 0.752 176.928 176.117 0.099 0.000 1.021 6 I CA -0.237 61.116 61.300 0.087 0.000 1.224 6 I CB 1.004 39.120 38.000 0.194 0.000 1.376 6 I HN 0.711 nan 8.210 nan 0.000 0.470 7 A N 6.132 128.999 122.820 0.079 0.000 2.310 7 A HA 0.453 4.773 4.320 0.000 0.000 0.260 7 A C 0.114 177.761 177.584 0.104 0.000 1.112 7 A CA -0.208 51.867 52.037 0.064 0.000 0.804 7 A CB 0.643 19.663 19.000 0.033 0.000 1.081 7 A HN 0.773 nan 8.150 nan 0.000 0.499 8 E N -0.766 119.457 120.200 0.039 0.000 2.290 8 E HA 0.509 4.860 4.350 0.000 0.000 0.274 8 E C -1.443 175.109 176.600 -0.081 0.000 0.889 8 E CA -0.537 55.860 56.400 -0.005 0.000 0.760 8 E CB 1.217 30.898 29.700 -0.031 0.000 1.206 8 E HN 0.936 nan 8.360 nan 0.000 0.419 9 H N 1.875 120.836 119.070 -0.182 0.000 2.894 9 H HA 0.747 5.304 4.556 0.000 0.000 0.368 9 H C -0.977 174.307 175.328 -0.072 0.000 1.181 9 H CA -1.180 54.703 56.048 -0.274 0.000 1.146 9 H CB 1.637 30.907 29.762 -0.820 0.000 1.839 9 H HN 0.406 nan 8.280 nan 0.000 0.557 10 R N 0.889 121.413 120.500 0.040 0.000 2.536 10 R HA 0.365 4.705 4.340 0.000 0.000 0.269 10 R C -0.858 175.491 176.300 0.083 0.000 1.113 10 R CA -0.846 55.276 56.100 0.038 0.000 0.948 10 R CB 1.066 31.335 30.300 -0.050 0.000 1.237 10 R HN 0.928 nan 8.270 nan 0.000 0.441 11 R N 3.369 123.921 120.500 0.086 0.000 3.322 11 R HA -0.299 4.041 4.340 0.000 0.000 0.253 11 R C -0.377 176.001 176.300 0.131 0.000 0.987 11 R CA 0.925 57.045 56.100 0.034 0.000 0.666 11 R CB -1.330 28.858 30.300 -0.186 0.000 1.072 11 R HN 0.976 nan 8.270 nan 0.000 0.447 12 N N -1.637 117.229 118.700 0.278 0.000 2.972 12 N HA -0.161 4.579 4.740 0.000 0.000 0.225 12 N C -0.779 174.953 175.510 0.370 0.000 0.883 12 N CA 2.027 55.246 53.050 0.281 0.000 1.010 12 N CB -0.506 38.048 38.487 0.113 0.000 1.052 12 N HN 0.460 nan 8.380 nan 0.000 0.598 13 D N 0.868 121.456 120.400 0.315 0.000 2.192 13 D HA 0.366 5.007 4.640 0.000 0.000 0.246 13 D C 0.256 176.674 176.300 0.197 0.000 1.042 13 D CA -0.547 53.612 54.000 0.264 0.000 0.847 13 D CB 1.664 42.536 40.800 0.122 0.000 1.186 13 D HN 0.028 nan 8.370 nan 0.000 0.461 14 L N 2.180 123.502 121.223 0.163 0.000 2.410 14 L HA 0.157 4.497 4.340 0.000 0.000 0.273 14 L C 0.265 177.139 176.870 0.008 0.000 1.152 14 L CA 0.117 54.946 54.840 -0.018 0.000 0.855 14 L CB 0.189 42.267 42.059 0.032 0.000 1.129 14 L HN 0.179 nan 8.230 nan 0.000 0.463 15 R N 6.948 127.435 120.500 -0.022 0.000 2.390 15 R HA 0.244 4.584 4.340 0.000 0.000 0.291 15 R C -1.568 174.732 176.300 0.001 0.000 1.070 15 R CA -1.440 54.654 56.100 -0.011 0.000 1.014 15 R CB 0.324 30.606 30.300 -0.029 0.000 1.007 15 R HN 0.555 nan 8.270 nan 0.000 0.466 16 P HA -0.172 nan 4.420 nan 0.000 0.221 16 P C 1.337 178.651 177.300 0.024 0.000 1.145 16 P CA 0.815 63.927 63.100 0.020 0.000 0.795 16 P CB 0.189 31.902 31.700 0.020 0.000 0.775 17 V N 0.487 120.413 119.914 0.020 0.000 2.568 17 V HA -0.228 3.892 4.120 0.000 0.000 0.253 17 V C 2.254 178.364 176.094 0.026 0.000 1.072 17 V CA 2.404 64.722 62.300 0.030 0.000 1.084 17 V CB -1.182 30.657 31.823 0.026 0.000 0.676 17 V HN 0.128 nan 8.190 nan 0.000 0.469 18 S N 0.400 116.109 115.700 0.016 0.000 2.370 18 S HA -0.146 4.324 4.470 0.000 0.000 0.226 18 S C 1.755 176.365 174.600 0.017 0.000 1.033 18 S CA 1.891 60.099 58.200 0.014 0.000 1.011 18 S CB -0.366 62.838 63.200 0.007 0.000 0.852 18 S HN 0.613 nan 8.310 nan 0.000 0.457 19 L N 1.114 122.352 121.223 0.025 0.000 2.217 19 L HA -0.030 4.310 4.340 0.000 0.000 0.211 19 L C 2.422 179.315 176.870 0.038 0.000 1.107 19 L CA 0.972 55.829 54.840 0.029 0.000 0.783 19 L CB -0.648 41.431 42.059 0.033 0.000 0.919 19 L HN 0.368 nan 8.230 nan 0.000 0.442 20 E N 0.595 120.824 120.200 0.049 0.000 2.072 20 E HA -0.184 4.166 4.350 0.000 0.000 0.191 20 E C 2.326 178.954 176.600 0.047 0.000 0.985 20 E CA 0.975 57.425 56.400 0.084 0.000 0.801 20 E CB -0.086 29.684 29.700 0.117 0.000 0.750 20 E HN 0.455 nan 8.360 nan 0.000 0.452 21 L N 0.627 121.850 121.223 0.001 0.000 2.093 21 L HA -0.159 4.181 4.340 0.000 0.000 0.208 21 L C 2.429 179.261 176.870 -0.063 0.000 1.085 21 L CA 0.806 55.607 54.840 -0.066 0.000 0.755 21 L CB -0.390 41.639 42.059 -0.050 0.000 0.904 21 L HN 0.142 nan 8.230 nan 0.000 0.435 22 I N 0.118 120.675 120.570 -0.021 0.000 2.163 22 I HA -0.246 3.924 4.170 0.000 0.000 0.243 22 I C 2.676 178.790 176.117 -0.005 0.000 1.085 22 I CA 1.576 62.868 61.300 -0.013 0.000 1.347 22 I CB -0.914 37.089 38.000 0.004 0.000 1.044 22 I HN 0.279 nan 8.210 nan 0.000 0.408 23 G N 0.493 109.305 108.800 0.020 0.000 2.514 23 G HA2 -0.321 3.640 3.960 0.000 0.000 0.217 23 G HA3 -0.321 3.640 3.960 0.000 0.000 0.217 23 G C 1.862 176.786 174.900 0.041 0.000 1.198 23 G CA 1.053 46.184 45.100 0.052 0.000 0.780 23 G HN 0.511 nan 8.290 nan 0.000 0.565 24 A N 1.186 123.988 122.820 -0.030 0.000 1.903 24 A HA 0.083 4.403 4.320 0.000 0.000 0.219 24 A C 2.854 180.353 177.584 -0.142 0.000 1.191 24 A CA 2.905 54.807 52.037 -0.226 0.000 0.638 24 A CB -0.983 17.550 19.000 -0.778 0.000 0.823 24 A HN 1.012 nan 8.150 nan 0.000 0.451 25 A N -0.247 122.507 122.820 -0.111 0.000 1.902 25 A HA -0.191 4.129 4.320 0.000 0.000 0.217 25 A C 1.898 179.471 177.584 -0.018 0.000 1.181 25 A CA 1.924 53.919 52.037 -0.069 0.000 0.623 25 A CB -0.746 18.218 19.000 -0.059 0.000 0.818 25 A HN 0.647 nan 8.150 nan 0.000 0.443 26 N N -0.292 118.405 118.700 -0.004 0.000 2.244 26 N HA -0.014 4.726 4.740 0.000 0.000 0.183 26 N C 1.688 177.218 175.510 0.033 0.000 1.016 26 N CA 1.162 54.221 53.050 0.015 0.000 0.866 26 N CB -0.259 38.239 38.487 0.019 0.000 0.980 26 N HN 0.461 nan 8.380 nan 0.000 0.430 27 G N -0.070 108.757 108.800 0.046 0.000 2.511 27 G HA2 -0.113 3.848 3.960 0.000 0.000 0.217 27 G HA3 -0.113 3.848 3.960 0.000 0.000 0.217 27 G C 1.335 176.284 174.900 0.081 0.000 1.133 27 G CA 0.185 45.329 45.100 0.073 0.000 0.792 27 G HN 0.175 nan 8.290 nan 0.000 0.539 28 L N 0.747 122.009 121.223 0.065 0.000 2.209 28 L HA 0.321 4.662 4.340 0.000 0.000 0.207 28 L C 1.238 178.208 176.870 0.166 0.000 1.094 28 L CA 0.456 55.357 54.840 0.102 0.000 0.790 28 L CB -0.342 41.737 42.059 0.033 0.000 0.932 28 L HN 0.168 nan 8.230 nan 0.000 0.447 29 K N -0.189 120.269 120.400 0.097 0.000 2.436 29 K HA 0.013 4.333 4.320 0.000 0.000 0.275 29 K C 0.783 177.400 176.600 0.029 0.000 0.999 29 K CA 0.261 56.589 56.287 0.069 0.000 0.980 29 K CB 0.248 32.763 32.500 0.026 0.000 0.919 29 K HN 0.012 nan 8.250 nan 0.000 0.484 30 K N 0.625 120.989 120.400 -0.058 0.000 2.062 30 K HA -0.064 4.256 4.320 0.000 0.000 0.205 30 K C 0.407 176.971 176.600 -0.059 0.000 1.051 30 K CA 1.268 57.489 56.287 -0.110 0.000 0.941 30 K CB 0.009 32.349 32.500 -0.266 0.000 0.719 30 K HN 0.844 nan 8.250 nan 0.000 0.440 31 S N -1.738 113.932 115.700 -0.050 0.000 2.599 31 S HA 0.423 4.894 4.470 0.000 0.000 0.294 31 S C 0.973 175.564 174.600 -0.016 0.000 1.094 31 S CA -0.626 57.556 58.200 -0.030 0.000 0.931 31 S CB 1.797 64.976 63.200 -0.035 0.000 1.093 31 S HN 0.137 nan 8.310 nan 0.000 0.488 32 G N 0.065 108.860 108.800 -0.009 0.000 2.448 32 G HA2 0.034 3.994 3.960 0.000 0.000 0.219 32 G HA3 0.034 3.994 3.960 0.000 0.000 0.219 32 G C 1.243 176.140 174.900 -0.004 0.000 1.127 32 G CA 1.016 46.114 45.100 -0.003 0.000 0.766 32 G HN 1.063 nan 8.290 nan 0.000 0.552 33 E N 0.884 121.079 120.200 -0.009 0.000 2.274 33 E HA 0.029 4.379 4.350 0.000 0.000 0.194 33 E C 0.969 177.563 176.600 -0.009 0.000 0.996 33 E CA 0.702 57.097 56.400 -0.008 0.000 0.840 33 E CB -0.414 29.279 29.700 -0.011 0.000 0.772 33 E HN 0.409 nan 8.360 nan 0.000 0.491 34 D N 0.673 121.065 120.400 -0.014 0.000 2.423 34 D HA 0.424 5.065 4.640 0.000 0.000 0.238 34 D C 0.173 176.470 176.300 -0.005 0.000 1.142 34 D CA 0.880 54.873 54.000 -0.013 0.000 0.884 34 D CB 1.120 41.908 40.800 -0.019 0.000 1.199 34 D HN 0.470 nan 8.370 nan 0.000 0.438 35 K N 0.532 120.931 120.400 -0.003 0.000 2.207 35 K HA 0.576 4.896 4.320 0.000 0.000 0.255 35 K C -0.590 176.005 176.600 -0.010 0.000 0.941 35 K CA -0.825 55.461 56.287 -0.001 0.000 0.825 35 K CB 1.406 33.911 32.500 0.008 0.000 1.119 35 K HN 0.295 nan 8.250 nan 0.000 0.430 36 V N 2.431 122.336 119.914 -0.014 0.000 2.347 36 V HA 0.443 4.563 4.120 0.000 0.000 0.280 36 V C -0.239 175.831 176.094 -0.040 0.000 1.021 36 V CA -0.904 61.380 62.300 -0.027 0.000 0.847 36 V CB 1.128 32.939 31.823 -0.020 0.000 0.990 36 V HN 0.683 nan 8.190 nan 0.000 0.444 37 V N 7.328 127.198 119.914 -0.073 0.000 2.398 37 V HA 0.663 4.783 4.120 0.000 0.000 0.286 37 V C -0.437 175.588 176.094 -0.115 0.000 1.026 37 V CA -0.075 62.153 62.300 -0.119 0.000 0.868 37 V CB 1.856 33.533 31.823 -0.243 0.000 0.982 37 V HN 0.582 nan 8.190 nan 0.000 0.443 38 V N 6.768 126.632 119.914 -0.082 0.000 2.513 38 V HA 0.877 4.997 4.120 0.000 0.000 0.299 38 V C 0.446 176.506 176.094 -0.057 0.000 1.035 38 V CA 0.067 62.335 62.300 -0.054 0.000 0.889 38 V CB 1.507 33.318 31.823 -0.020 0.000 0.988 38 V HN 1.194 nan 8.190 nan 0.000 0.440 39 A N 4.026 126.818 122.820 -0.047 0.000 2.355 39 A HA 0.898 5.218 4.320 0.000 0.000 0.324 39 A C -1.074 176.506 177.584 -0.007 0.000 1.117 39 A CA -0.682 51.330 52.037 -0.041 0.000 0.785 39 A CB 2.018 20.976 19.000 -0.071 0.000 1.254 39 A HN 0.940 nan 8.150 nan 0.000 0.453 40 V N 3.309 123.228 119.914 0.008 0.000 2.623 40 V HA 0.677 4.797 4.120 0.000 0.000 0.304 40 V C -1.387 174.737 176.094 0.050 0.000 1.054 40 V CA -0.482 61.852 62.300 0.058 0.000 0.882 40 V CB 1.379 33.252 31.823 0.083 0.000 1.002 40 V HN 0.742 nan 8.190 nan 0.000 0.424 41 I N 6.252 126.865 120.570 0.071 0.000 2.436 41 I HA 0.940 5.110 4.170 0.000 0.000 0.289 41 I C 0.338 176.598 176.117 0.238 0.000 1.010 41 I CA -0.077 61.188 61.300 -0.059 0.000 1.098 41 I CB 2.005 39.603 38.000 -0.668 0.000 1.266 41 I HN 0.909 nan 8.210 nan 0.000 0.434 42 G N 2.422 111.332 108.800 0.183 0.000 2.340 42 G HA2 0.165 4.126 3.960 0.000 0.000 0.300 42 G HA3 0.165 4.126 3.960 0.000 0.000 0.300 42 G C 0.187 175.176 174.900 0.148 0.000 1.488 42 G CA -0.025 45.235 45.100 0.266 0.000 0.878 42 G HN 0.595 nan 8.290 nan 0.000 0.618 43 S N -0.927 114.854 115.700 0.135 0.000 2.399 43 S HA -0.087 4.383 4.470 0.000 0.000 0.231 43 S C 1.250 175.885 174.600 0.060 0.000 1.022 43 S CA 1.782 60.029 58.200 0.077 0.000 0.983 43 S CB -0.027 63.214 63.200 0.069 0.000 0.803 43 S HN 0.565 nan 8.310 nan 0.000 0.480 44 Q N 0.074 119.921 119.800 0.079 0.000 2.263 44 Q HA 0.593 4.933 4.340 0.000 0.000 0.337 44 Q C 1.107 177.084 176.000 -0.037 0.000 0.906 44 Q CA 0.105 55.911 55.803 0.006 0.000 1.124 44 Q CB 0.768 29.496 28.738 -0.016 0.000 1.255 44 Q HN 0.614 nan 8.270 nan 0.000 0.435 45 A N 0.142 122.988 122.820 0.042 0.000 2.066 45 A HA -0.155 4.165 4.320 0.000 0.000 0.218 45 A C 1.503 179.107 177.584 0.033 0.000 1.157 45 A CA 1.007 53.117 52.037 0.122 0.000 0.670 45 A CB 0.052 19.140 19.000 0.147 0.000 0.804 45 A HN 0.313 nan 8.150 nan 0.000 0.453 46 D N 0.525 120.898 120.400 -0.045 0.000 2.203 46 D HA -0.159 4.481 4.640 0.000 0.000 0.199 46 D C 2.055 178.260 176.300 -0.158 0.000 0.997 46 D CA 1.439 55.397 54.000 -0.070 0.000 0.863 46 D CB -0.200 40.562 40.800 -0.064 0.000 0.928 46 D HN 0.445 nan 8.370 nan 0.000 0.458 47 A N -0.587 122.031 122.820 -0.337 0.000 2.125 47 A HA -0.115 4.205 4.320 0.000 0.000 0.219 47 A C 1.628 178.866 177.584 -0.577 0.000 1.156 47 A CA 0.624 52.366 52.037 -0.491 0.000 0.671 47 A CB -0.742 17.850 19.000 -0.681 0.000 0.794 47 A HN 0.234 nan 8.150 nan 0.000 0.459 48 F N -0.832 119.073 119.950 -0.075 0.000 2.765 48 F HA 0.058 4.585 4.527 0.000 0.000 0.302 48 F C 2.076 177.858 175.800 -0.030 0.000 1.111 48 F CA 0.436 58.402 58.000 -0.058 0.000 1.359 48 F CB 0.100 39.047 39.000 -0.088 0.000 1.097 48 F HN 0.149 nan 8.300 nan 0.000 0.577 49 V N -0.813 119.135 119.914 0.057 0.000 2.343 49 V HA -0.092 4.029 4.120 0.000 0.000 0.247 49 V C -0.634 175.486 176.094 0.043 0.000 1.051 49 V CA 1.238 63.568 62.300 0.050 0.000 1.036 49 V CB -1.808 30.028 31.823 0.021 0.000 0.654 49 V HN 0.065 nan 8.190 nan 0.000 0.451 50 P HA -0.078 nan 4.420 nan 0.000 0.215 50 P C 1.787 179.116 177.300 0.049 0.000 1.153 50 P CA 2.548 65.663 63.100 0.025 0.000 0.853 50 P CB -0.334 31.370 31.700 0.006 0.000 0.788 51 A N -1.467 121.403 122.820 0.083 0.000 2.167 51 A HA 0.019 4.339 4.320 0.000 0.000 0.214 51 A C 1.864 179.497 177.584 0.083 0.000 1.151 51 A CA 0.861 52.955 52.037 0.095 0.000 0.735 51 A CB -1.164 17.922 19.000 0.143 0.000 0.802 51 A HN 0.157 nan 8.150 nan 0.000 0.467 52 L N -0.496 120.777 121.223 0.083 0.000 2.693 52 L HA 0.134 4.474 4.340 0.000 0.000 0.235 52 L C 0.326 177.221 176.870 0.042 0.000 1.127 52 L CA -0.043 54.834 54.840 0.061 0.000 0.914 52 L CB 0.479 42.579 42.059 0.069 0.000 1.193 52 L HN 0.090 nan 8.230 nan 0.000 0.502 53 S N 1.702 117.425 115.700 0.038 0.000 3.869 53 S HA 0.346 4.816 4.470 0.000 0.000 0.241 53 S C 0.005 174.619 174.600 0.024 0.000 1.363 53 S CA -0.359 57.857 58.200 0.027 0.000 0.894 53 S CB -0.133 63.081 63.200 0.022 0.000 1.519 53 S HN 0.176 nan 8.310 nan 0.000 0.470 54 V N -0.123 119.805 119.914 0.023 0.000 3.130 54 V HA 0.624 4.744 4.120 0.000 0.000 0.310 54 V C -0.230 175.875 176.094 0.018 0.000 1.158 54 V CA -1.580 60.734 62.300 0.022 0.000 1.029 54 V CB 1.475 33.313 31.823 0.026 0.000 1.057 54 V HN 0.341 nan 8.190 nan 0.000 0.436 55 N N 1.312 120.023 118.700 0.018 0.000 2.292 55 N HA 0.338 5.078 4.740 0.000 0.000 0.258 55 N C 1.163 176.683 175.510 0.016 0.000 1.261 55 N CA 2.151 55.211 53.050 0.016 0.000 0.845 55 N CB 0.657 39.155 38.487 0.018 0.000 1.064 55 N HN 1.863 nan 8.380 nan 0.000 0.471 56 G N 1.316 110.124 108.800 0.013 0.000 2.195 56 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 56 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 56 G C -0.391 174.512 174.900 0.005 0.000 0.990 56 G CA 0.199 45.305 45.100 0.010 0.000 0.639 56 G HN 0.620 nan 8.290 nan 0.000 0.514 57 V N 2.183 122.101 119.914 0.006 0.000 2.333 57 V HA 0.377 4.497 4.120 0.000 0.000 0.274 57 V C 0.666 176.761 176.094 0.002 0.000 1.028 57 V CA -0.149 62.152 62.300 0.001 0.000 0.851 57 V CB 1.463 33.289 31.823 0.005 0.000 1.000 57 V HN 0.244 nan 8.190 nan 0.000 0.456 58 D N 2.992 123.391 120.400 -0.002 0.000 2.216 58 D HA 0.058 4.699 4.640 0.000 0.000 0.208 58 D C 0.429 176.732 176.300 0.005 0.000 0.960 58 D CA 0.845 54.846 54.000 0.003 0.000 0.861 58 D CB 0.924 41.726 40.800 0.003 0.000 0.985 58 D HN 0.642 nan 8.370 nan 0.000 0.493 59 E N 0.361 120.559 120.200 -0.003 0.000 2.275 59 E HA 0.440 4.790 4.350 0.000 0.000 0.270 59 E C -1.002 175.589 176.600 -0.014 0.000 0.882 59 E CA -0.411 55.990 56.400 0.001 0.000 0.758 59 E CB 2.966 32.675 29.700 0.014 0.000 1.195 59 E HN -0.078 nan 8.360 nan 0.000 0.419 60 L N 3.676 124.899 121.223 -0.000 0.000 2.319 60 L HA 0.468 4.809 4.340 0.000 0.000 0.281 60 L C -1.272 175.601 176.870 0.006 0.000 1.005 60 L CA -0.907 53.933 54.840 -0.000 0.000 0.828 60 L CB 1.373 43.441 42.059 0.014 0.000 1.227 60 L HN 0.363 nan 8.230 nan 0.000 0.415 61 V N 5.728 125.638 119.914 -0.008 0.000 2.347 61 V HA 0.288 4.409 4.120 0.000 0.000 0.280 61 V C 0.084 176.183 176.094 0.009 0.000 1.021 61 V CA -0.584 61.720 62.300 0.007 0.000 0.847 61 V CB 1.815 33.638 31.823 0.000 0.000 0.990 61 V HN 0.430 nan 8.190 nan 0.000 0.444 62 V N 6.312 126.237 119.914 0.018 0.000 2.364 62 V HA 0.308 4.428 4.120 0.000 0.000 0.272 62 V C 0.056 176.155 176.094 0.009 0.000 1.036 62 V CA -0.427 61.886 62.300 0.023 0.000 0.880 62 V CB 1.571 33.410 31.823 0.027 0.000 0.991 62 V HN 0.613 nan 8.190 nan 0.000 0.460 63 V N 6.053 125.964 119.914 -0.005 0.000 2.333 63 V HA 0.328 4.448 4.120 0.000 0.000 0.274 63 V C 0.395 176.479 176.094 -0.016 0.000 1.028 63 V CA -0.792 61.491 62.300 -0.028 0.000 0.851 63 V CB 1.279 33.053 31.823 -0.082 0.000 1.000 63 V HN 0.714 nan 8.190 nan 0.000 0.456 64 K N 3.724 124.119 120.400 -0.007 0.000 2.262 64 K HA 0.567 4.887 4.320 0.000 0.000 0.282 64 K C 0.376 176.972 176.600 -0.007 0.000 1.066 64 K CA -0.014 56.275 56.287 0.004 0.000 0.901 64 K CB 1.612 34.115 32.500 0.005 0.000 1.089 64 K HN 0.889 nan 8.250 nan 0.000 0.476 65 G N 0.481 109.282 108.800 0.000 0.000 3.175 65 G HA2 0.160 4.120 3.960 0.000 0.000 0.255 65 G HA3 0.160 4.120 3.960 0.000 0.000 0.255 65 G C 0.602 175.509 174.900 0.012 0.000 1.352 65 G CA -0.495 44.599 45.100 -0.009 0.000 1.037 65 G HN 0.484 nan 8.290 nan 0.000 0.556 66 S N -0.354 115.348 115.700 0.003 0.000 2.371 66 S HA 0.013 4.483 4.470 0.000 0.000 0.224 66 S C 1.403 176.015 174.600 0.020 0.000 1.029 66 S CA 0.975 59.178 58.200 0.006 0.000 0.978 66 S CB -0.310 62.884 63.200 -0.010 0.000 0.833 66 S HN 0.754 nan 8.310 nan 0.000 0.466 67 S N 0.826 116.543 115.700 0.029 0.000 2.616 67 S HA 0.568 5.039 4.470 0.000 0.000 0.277 67 S C 0.991 175.654 174.600 0.104 0.000 1.234 67 S CA -0.811 57.415 58.200 0.043 0.000 1.028 67 S CB 0.940 64.143 63.200 0.005 0.000 0.988 67 S HN 0.169 nan 8.310 nan 0.000 0.522 68 I N 0.498 121.139 120.570 0.118 0.000 2.133 68 I HA -0.068 4.102 4.170 0.000 0.000 0.238 68 I C 0.565 176.855 176.117 0.288 0.000 1.074 68 I CA 1.250 62.664 61.300 0.191 0.000 1.342 68 I CB -0.106 37.998 38.000 0.173 0.000 1.053 68 I HN 0.558 nan 8.210 nan 0.000 0.404 69 D N -0.513 120.017 120.400 0.217 0.000 2.569 69 D HA 0.215 4.855 4.640 0.000 0.000 0.266 69 D C -0.586 175.768 176.300 0.090 0.000 1.164 69 D CA -0.645 53.466 54.000 0.185 0.000 1.071 69 D CB 0.600 41.539 40.800 0.233 0.000 1.183 69 D HN -0.132 nan 8.370 nan 0.000 0.613 70 F N 1.543 121.398 119.950 -0.158 0.000 2.635 70 F HA 0.066 4.593 4.527 0.000 0.000 0.379 70 F C 0.221 175.879 175.800 -0.238 0.000 1.094 70 F CA 0.579 58.334 58.000 -0.409 0.000 1.300 70 F CB 0.315 38.964 39.000 -0.586 0.000 1.035 70 F HN -0.012 nan 8.300 nan 0.000 0.581 71 D N 7.860 127.442 120.400 -1.363 0.000 2.855 71 D HA 0.247 4.887 4.640 0.000 0.000 0.241 71 D C -2.451 173.099 176.300 -1.250 0.000 1.277 71 D CA -1.774 51.618 54.000 -1.013 0.000 0.918 71 D CB 2.572 43.152 40.800 -0.367 0.000 1.462 71 D HN 0.175 nan 8.370 nan 0.000 0.559 72 P HA -0.039 nan 4.420 nan 0.000 0.217 72 P C 0.739 177.940 177.300 -0.165 0.000 1.150 72 P CA 0.761 63.627 63.100 -0.391 0.000 0.832 72 P CB 0.612 32.335 31.700 0.038 0.000 0.787 73 D N -0.680 119.630 120.400 -0.151 0.000 2.097 73 D HA -0.103 4.537 4.640 0.000 0.000 0.195 73 D C 2.067 178.321 176.300 -0.077 0.000 0.989 73 D CA 0.962 54.917 54.000 -0.074 0.000 0.827 73 D CB -0.854 39.908 40.800 -0.064 0.000 0.966 73 D HN -0.068 nan 8.370 nan 0.000 0.456 74 V N 0.553 120.405 119.914 -0.104 0.000 2.295 74 V HA -0.225 3.895 4.120 0.000 0.000 0.246 74 V C 2.185 178.225 176.094 -0.091 0.000 1.049 74 V CA 1.254 63.510 62.300 -0.072 0.000 1.024 74 V CB -0.553 31.244 31.823 -0.043 0.000 0.648 74 V HN 0.063 nan 8.190 nan 0.000 0.447 75 F N 0.638 120.352 119.950 -0.392 0.000 2.102 75 F HA -0.158 4.369 4.527 0.000 0.000 0.298 75 F C 2.549 178.120 175.800 -0.382 0.000 1.105 75 F CA 1.955 59.656 58.000 -0.499 0.000 1.239 75 F CB -0.563 37.892 39.000 -0.909 0.000 0.991 75 F HN 0.228 nan 8.300 nan 0.000 0.474 76 E N 0.138 120.295 120.200 -0.071 0.000 2.051 76 E HA -0.209 4.141 4.350 0.000 0.000 0.192 76 E C 2.319 178.956 176.600 0.061 0.000 0.991 76 E CA 1.124 57.603 56.400 0.132 0.000 0.799 76 E CB -0.216 29.593 29.700 0.182 0.000 0.748 76 E HN 0.292 nan 8.360 nan 0.000 0.449 77 A N 0.450 123.271 122.820 0.002 0.000 1.933 77 A HA -0.142 4.178 4.320 0.000 0.000 0.218 77 A C 2.365 179.934 177.584 -0.024 0.000 1.175 77 A CA 1.763 53.796 52.037 -0.006 0.000 0.628 77 A CB -0.471 18.516 19.000 -0.022 0.000 0.814 77 A HN 0.288 nan 8.150 nan 0.000 0.444 78 S N -0.480 115.171 115.700 -0.081 0.000 2.345 78 S HA -0.104 4.366 4.470 0.000 0.000 0.220 78 S C 1.915 176.482 174.600 -0.055 0.000 1.031 78 S CA 1.413 59.548 58.200 -0.108 0.000 0.996 78 S CB -0.460 62.591 63.200 -0.249 0.000 0.882 78 S HN 0.340 nan 8.310 nan 0.000 0.445 79 V N 1.891 121.786 119.914 -0.032 0.000 2.358 79 V HA -0.139 3.981 4.120 0.000 0.000 0.246 79 V C 2.405 178.560 176.094 0.103 0.000 1.047 79 V CA 1.763 64.102 62.300 0.065 0.000 1.035 79 V CB -0.979 30.970 31.823 0.211 0.000 0.658 79 V HN 0.406 nan 8.190 nan 0.000 0.452 80 S N 0.540 116.309 115.700 0.115 0.000 2.370 80 S HA -0.222 4.249 4.470 0.000 0.000 0.226 80 S C 2.246 176.901 174.600 0.091 0.000 1.033 80 S CA 1.552 59.826 58.200 0.123 0.000 1.011 80 S CB -0.558 62.702 63.200 0.101 0.000 0.852 80 S HN 0.667 nan 8.310 nan 0.000 0.457 81 A N 1.259 124.113 122.820 0.056 0.000 1.902 81 A HA -0.013 4.307 4.320 0.000 0.000 0.217 81 A C 2.134 179.760 177.584 0.070 0.000 1.181 81 A CA 1.187 53.251 52.037 0.046 0.000 0.623 81 A CB -0.706 18.305 19.000 0.020 0.000 0.818 81 A HN 0.448 nan 8.150 nan 0.000 0.443 82 L N -0.622 120.650 121.223 0.082 0.000 2.083 82 L HA -0.148 4.192 4.340 0.000 0.000 0.209 82 L C 2.541 179.516 176.870 0.175 0.000 1.083 82 L CA 1.538 56.471 54.840 0.155 0.000 0.752 82 L CB -0.495 41.608 42.059 0.074 0.000 0.899 82 L HN 0.667 nan 8.230 nan 0.000 0.433 83 I N -1.180 119.449 120.570 0.099 0.000 2.439 83 I HA -0.111 4.059 4.170 0.000 0.000 0.251 83 I C 2.477 178.634 176.117 0.068 0.000 1.139 83 I CA 1.449 62.785 61.300 0.060 0.000 1.438 83 I CB -0.234 37.747 38.000 -0.032 0.000 1.085 83 I HN 0.042 nan 8.210 nan 0.000 0.427 84 A N 1.073 123.942 122.820 0.082 0.000 1.930 84 A HA 0.044 4.364 4.320 0.000 0.000 0.217 84 A C 2.514 180.108 177.584 0.017 0.000 1.175 84 A CA 1.571 53.644 52.037 0.060 0.000 0.627 84 A CB -1.129 17.906 19.000 0.058 0.000 0.815 84 A HN 0.613 nan 8.150 nan 0.000 0.443 85 A N -1.380 121.441 122.820 0.002 0.000 1.897 85 A HA -0.119 4.201 4.320 0.000 0.000 0.215 85 A C 1.943 179.385 177.584 -0.236 0.000 1.181 85 A CA 1.387 53.343 52.037 -0.134 0.000 0.620 85 A CB -0.658 18.224 19.000 -0.196 0.000 0.821 85 A HN 0.680 nan 8.150 nan 0.000 0.443 86 H N -1.552 117.511 119.070 -0.012 0.000 2.622 86 H HA 0.143 4.700 4.556 0.000 0.000 0.269 86 H C 1.196 176.508 175.328 -0.026 0.000 0.977 86 H CA 0.498 56.535 56.048 -0.018 0.000 1.179 86 H CB -0.407 29.343 29.762 -0.021 0.000 1.458 86 H HN 0.700 nan 8.280 nan 0.000 0.531 87 N N 1.996 120.729 118.700 0.055 0.000 2.698 87 N HA -0.127 4.613 4.740 0.000 0.000 0.258 87 N C -2.372 173.135 175.510 -0.005 0.000 0.978 87 N CA 0.473 53.529 53.050 0.011 0.000 0.777 87 N CB -2.110 36.381 38.487 0.007 0.000 0.907 87 N HN 0.284 nan 8.380 nan 0.000 0.543 88 P HA 0.149 nan 4.420 nan 0.000 0.268 88 P C 1.167 178.421 177.300 -0.075 0.000 1.205 88 P CA 0.585 63.659 63.100 -0.042 0.000 0.771 88 P CB 1.150 32.810 31.700 -0.067 0.000 0.858 89 S N 1.871 117.545 115.700 -0.043 0.000 2.387 89 S HA 0.014 4.485 4.470 0.000 0.000 0.226 89 S C 0.795 175.356 174.600 -0.065 0.000 1.026 89 S CA 0.589 58.772 58.200 -0.030 0.000 0.972 89 S CB -0.322 62.894 63.200 0.027 0.000 0.814 89 S HN 0.341 nan 8.310 nan 0.000 0.477 90 V N 1.513 121.386 119.914 -0.068 0.000 2.709 90 V HA 0.698 4.819 4.120 0.000 0.000 0.308 90 V C -0.780 175.248 176.094 -0.110 0.000 1.062 90 V CA -0.833 61.402 62.300 -0.109 0.000 0.901 90 V CB 1.768 33.541 31.823 -0.083 0.000 1.003 90 V HN 0.307 nan 8.190 nan 0.000 0.425 91 V N 6.506 126.344 119.914 -0.126 0.000 2.448 91 V HA 0.652 4.772 4.120 0.000 0.000 0.295 91 V C -0.861 175.189 176.094 -0.072 0.000 1.025 91 V CA -0.339 61.908 62.300 -0.087 0.000 0.859 91 V CB 1.483 33.265 31.823 -0.069 0.000 0.988 91 V HN 0.739 nan 8.190 nan 0.000 0.431 92 L N 7.050 128.235 121.223 -0.065 0.000 2.296 92 L HA 0.597 4.937 4.340 0.000 0.000 0.286 92 L C -0.891 175.970 176.870 -0.016 0.000 1.023 92 L CA -0.570 54.229 54.840 -0.068 0.000 0.812 92 L CB 1.508 43.499 42.059 -0.113 0.000 1.223 92 L HN 0.469 nan 8.230 nan 0.000 0.421 93 L N 5.170 126.394 121.223 0.002 0.000 2.341 93 L HA 0.648 4.988 4.340 0.000 0.000 0.267 93 L C -2.280 174.604 176.870 0.024 0.000 1.009 93 L CA -1.867 52.997 54.840 0.041 0.000 0.819 93 L CB 1.768 43.851 42.059 0.040 0.000 1.323 93 L HN 0.297 nan 8.230 nan 0.000 0.425 94 P HA 0.054 nan 4.420 nan 0.000 0.271 94 P C -0.843 176.476 177.300 0.032 0.000 1.216 94 P CA -0.105 63.012 63.100 0.028 0.000 0.771 94 P CB 0.240 31.943 31.700 0.006 0.000 0.864 95 H N 2.147 121.204 119.070 -0.022 0.000 3.224 95 H HA 0.314 4.870 4.556 0.000 0.000 0.265 95 H C -0.087 175.216 175.328 -0.042 0.000 1.461 95 H CA 0.247 56.275 56.048 -0.032 0.000 1.509 95 H CB -0.586 29.168 29.762 -0.012 0.000 1.686 95 H HN 0.298 nan 8.280 nan 0.000 0.514 96 S N 1.439 116.984 115.700 -0.259 0.000 2.667 96 S HA 0.263 4.733 4.470 0.000 0.000 0.292 96 S C 1.019 175.436 174.600 -0.305 0.000 1.126 96 S CA -0.565 57.500 58.200 -0.224 0.000 0.881 96 S CB 1.292 64.393 63.200 -0.166 0.000 1.132 96 S HN 0.192 nan 8.310 nan 0.000 0.492 97 V N 1.266 121.031 119.914 -0.248 0.000 2.392 97 V HA -0.178 3.942 4.120 0.000 0.000 0.249 97 V C 2.055 177.921 176.094 -0.380 0.000 1.059 97 V CA 2.376 64.526 62.300 -0.249 0.000 1.051 97 V CB -1.021 30.705 31.823 -0.162 0.000 0.658 97 V HN 0.853 nan 8.190 nan 0.000 0.455 98 D N 0.176 120.255 120.400 -0.535 0.000 2.092 98 D HA -0.130 4.510 4.640 0.000 0.000 0.193 98 D C 2.451 178.197 176.300 -0.924 0.000 0.994 98 D CA 1.811 55.121 54.000 -1.149 0.000 0.828 98 D CB -0.390 39.740 40.800 -1.117 0.000 0.963 98 D HN 0.378 nan 8.370 nan 0.000 0.450 99 S N 0.322 115.762 115.700 -0.434 0.000 2.400 99 S HA -0.085 4.385 4.470 0.000 0.000 0.232 99 S C 2.110 176.561 174.600 -0.249 0.000 1.025 99 S CA 0.415 58.463 58.200 -0.254 0.000 0.993 99 S CB -0.220 62.867 63.200 -0.189 0.000 0.808 99 S HN 0.288 nan 8.310 nan 0.000 0.478 100 L N 0.801 121.872 121.223 -0.254 0.000 2.265 100 L HA -0.076 4.265 4.340 0.000 0.000 0.215 100 L C 2.549 179.398 176.870 -0.035 0.000 1.117 100 L CA 1.108 55.861 54.840 -0.145 0.000 0.782 100 L CB -1.026 40.943 42.059 -0.149 0.000 0.914 100 L HN 0.416 nan 8.230 nan 0.000 0.441 101 G N -0.838 107.965 108.800 0.005 0.000 2.572 101 G HA2 -0.220 3.741 3.960 0.000 0.000 0.216 101 G HA3 -0.220 3.741 3.960 0.000 0.000 0.216 101 G C 1.159 176.298 174.900 0.398 0.000 1.133 101 G CA 0.832 46.074 45.100 0.236 0.000 0.791 101 G HN 0.651 nan 8.290 nan 0.000 0.538 102 Y N -3.783 116.620 120.300 0.173 0.000 2.491 102 Y HA 0.606 5.156 4.550 0.000 0.000 0.276 102 Y C 2.208 178.169 175.900 0.102 0.000 1.041 102 Y CA 0.322 58.523 58.100 0.169 0.000 1.191 102 Y CB -0.129 38.496 38.460 0.275 0.000 1.365 102 Y HN 0.050 nan 8.280 nan 0.000 0.566 103 A N 1.813 124.319 122.820 -0.523 0.000 1.892 103 A HA -0.241 4.079 4.320 0.000 0.000 0.218 103 A C 2.294 179.673 177.584 -0.341 0.000 1.188 103 A CA 2.920 54.697 52.037 -0.433 0.000 0.631 103 A CB -1.248 17.696 19.000 -0.093 0.000 0.822 103 A HN 0.709 nan 8.150 nan 0.000 0.447 104 S N -0.189 115.377 115.700 -0.223 0.000 2.522 104 S HA -0.070 4.400 4.470 0.000 0.000 0.227 104 S C 1.920 176.335 174.600 -0.309 0.000 0.986 104 S CA 1.219 59.162 58.200 -0.427 0.000 0.929 104 S CB -0.558 62.620 63.200 -0.036 0.000 0.769 104 S HN 0.918 nan 8.310 nan 0.000 0.529 105 S N 1.984 117.596 115.700 -0.147 0.000 2.368 105 S HA -0.003 4.467 4.470 0.000 0.000 0.224 105 S C 1.778 176.320 174.600 -0.097 0.000 1.029 105 S CA 0.673 58.832 58.200 -0.068 0.000 0.988 105 S CB -0.725 62.504 63.200 0.048 0.000 0.838 105 S HN 0.338 nan 8.310 nan 0.000 0.462 106 L N 1.761 122.927 121.223 -0.096 0.000 2.127 106 L HA 0.188 4.528 4.340 0.000 0.000 0.211 106 L C 2.715 179.498 176.870 -0.145 0.000 1.089 106 L CA 1.592 56.407 54.840 -0.041 0.000 0.757 106 L CB -1.289 40.780 42.059 0.018 0.000 0.899 106 L HN 0.522 nan 8.230 nan 0.000 0.434 107 A N -2.811 119.809 122.820 -0.334 0.000 2.030 107 A HA -0.002 4.318 4.320 0.000 0.000 0.215 107 A C 2.355 179.781 177.584 -0.263 0.000 1.164 107 A CA 1.050 52.877 52.037 -0.350 0.000 0.697 107 A CB -0.343 18.204 19.000 -0.756 0.000 0.827 107 A HN 0.372 nan 8.150 nan 0.000 0.457 108 S N 0.146 115.707 115.700 -0.231 0.000 2.368 108 S HA -0.074 4.396 4.470 0.000 0.000 0.225 108 S C 2.441 176.960 174.600 -0.135 0.000 1.030 108 S CA 1.840 59.953 58.200 -0.146 0.000 0.999 108 S CB -0.326 62.809 63.200 -0.108 0.000 0.844 108 S HN 0.791 nan 8.310 nan 0.000 0.459 109 K N 1.181 121.488 120.400 -0.155 0.000 2.097 109 K HA -0.120 4.200 4.320 0.000 0.000 0.206 109 K C 2.113 178.581 176.600 -0.220 0.000 1.049 109 K CA 1.969 58.163 56.287 -0.156 0.000 0.933 109 K CB -1.680 30.739 32.500 -0.135 0.000 0.717 109 K HN 0.694 nan 8.250 nan 0.000 0.442 110 T N -3.415 110.923 114.554 -0.361 0.000 3.037 110 T HA 0.259 4.609 4.350 0.000 0.000 0.252 110 T C 1.376 175.858 174.700 -0.364 0.000 1.073 110 T CA 0.306 62.070 62.100 -0.561 0.000 1.091 110 T CB 0.197 68.226 68.868 -1.397 0.000 0.935 110 T HN 0.460 nan 8.240 nan 0.000 0.488 111 G N 1.498 110.181 108.800 -0.194 0.000 2.372 111 G HA2 0.442 4.402 3.960 0.000 0.000 0.286 111 G HA3 0.442 4.402 3.960 0.000 0.000 0.286 111 G C -0.743 174.133 174.900 -0.040 0.000 1.153 111 G CA -0.472 44.535 45.100 -0.155 0.000 0.985 111 G HN 0.221 nan 8.290 nan 0.000 0.429 112 Y N 1.354 121.661 120.300 0.012 0.000 2.426 112 Y HA 0.355 4.905 4.550 0.000 0.000 0.344 112 Y C 1.521 177.468 175.900 0.078 0.000 1.256 112 Y CA -0.325 57.790 58.100 0.025 0.000 1.451 112 Y CB 0.331 38.791 38.460 -0.000 0.000 1.342 112 Y HN 0.629 nan 8.280 nan 0.000 0.600 113 G N 0.670 109.620 108.800 0.251 0.000 2.559 113 G HA2 0.230 4.191 3.960 0.000 0.000 0.235 113 G HA3 0.230 4.191 3.960 0.000 0.000 0.235 113 G C -1.601 173.446 174.900 0.244 0.000 1.266 113 G CA 0.048 45.300 45.100 0.253 0.000 0.847 113 G HN 0.432 nan 8.290 nan 0.000 0.583 114 F N 0.990 121.038 119.950 0.164 0.000 2.651 114 F HA 0.596 5.123 4.527 0.000 0.000 0.329 114 F C -0.457 175.486 175.800 0.240 0.000 1.186 114 F CA -0.819 57.246 58.000 0.108 0.000 1.046 114 F CB 1.348 40.403 39.000 0.092 0.000 1.296 114 F HN 0.845 nan 8.300 nan 0.000 0.497 115 A N 3.081 125.690 122.820 -0.352 0.000 2.515 115 A HA 0.816 5.136 4.320 0.000 0.000 0.298 115 A C -0.811 176.437 177.584 -0.559 0.000 1.059 115 A CA -0.254 51.560 52.037 -0.371 0.000 0.698 115 A CB 1.517 20.532 19.000 0.024 0.000 1.289 115 A HN 0.927 nan 8.150 nan 0.000 0.404 116 T N -1.566 112.699 114.554 -0.482 0.000 2.950 116 T HA 0.591 4.941 4.350 0.000 0.000 0.288 116 T C -0.087 174.432 174.700 -0.301 0.000 1.035 116 T CA 0.291 62.187 62.100 -0.341 0.000 1.028 116 T CB 1.376 70.116 68.868 -0.214 0.000 1.109 116 T HN 1.163 nan 8.240 nan 0.000 0.514 117 D N -0.027 120.138 120.400 -0.392 0.000 2.689 117 D HA -0.150 4.490 4.640 0.000 0.000 0.237 117 D C -0.471 175.737 176.300 -0.154 0.000 1.148 117 D CA 0.336 54.033 54.000 -0.505 0.000 0.656 117 D CB -1.396 38.930 40.800 -0.789 0.000 1.050 117 D HN 0.548 nan 8.370 nan 0.000 0.426 118 V N 1.764 121.621 119.914 -0.095 0.000 2.498 118 V HA 0.258 4.379 4.120 0.000 0.000 0.279 118 V C 1.064 177.235 176.094 0.127 0.000 1.048 118 V CA 0.204 62.451 62.300 -0.088 0.000 0.967 118 V CB 1.066 32.842 31.823 -0.079 0.000 0.988 118 V HN 0.332 nan 8.190 nan 0.000 0.473 119 Y N 3.186 123.543 120.300 0.094 0.000 2.471 119 Y HA 0.640 5.191 4.550 0.000 0.000 0.249 119 Y C 0.084 176.010 175.900 0.043 0.000 1.116 119 Y CA -0.814 57.344 58.100 0.096 0.000 1.240 119 Y CB 0.123 38.568 38.460 -0.026 0.000 1.251 119 Y HN 0.309 nan 8.280 nan 0.000 0.527 120 I N 1.547 122.148 120.570 0.051 0.000 2.619 120 I HA 0.589 4.759 4.170 0.000 0.000 0.292 120 I C -1.500 174.678 176.117 0.101 0.000 1.100 120 I CA -1.376 59.981 61.300 0.095 0.000 1.043 120 I CB 2.756 40.753 38.000 -0.004 0.000 1.239 120 I HN -0.139 nan 8.210 nan 0.000 0.420 121 V N 5.731 125.746 119.914 0.168 0.000 2.777 121 V HA 0.554 4.674 4.120 0.000 0.000 0.306 121 V C -1.250 174.862 176.094 0.030 0.000 1.112 121 V CA 0.072 62.402 62.300 0.049 0.000 0.917 121 V CB 2.437 34.253 31.823 -0.012 0.000 1.018 121 V HN 0.901 nan 8.190 nan 0.000 0.426 122 E N 4.233 124.407 120.200 -0.044 0.000 2.383 122 E HA 0.466 4.816 4.350 0.000 0.000 0.275 122 E C -2.012 174.521 176.600 -0.112 0.000 0.918 122 E CA -0.682 55.711 56.400 -0.011 0.000 0.764 122 E CB 2.926 32.637 29.700 0.018 0.000 1.252 122 E HN 0.672 nan 8.360 nan 0.000 0.449 123 Y N 1.023 121.346 120.300 0.037 0.000 2.334 123 Y HA 0.230 4.780 4.550 0.000 0.000 0.328 123 Y C 0.032 175.949 175.900 0.029 0.000 1.130 123 Y CA -0.266 57.854 58.100 0.033 0.000 1.163 123 Y CB 1.551 40.026 38.460 0.025 0.000 1.207 123 Y HN 0.265 nan 8.280 nan 0.000 0.471 124 Q N 2.875 122.802 119.800 0.211 0.000 2.456 124 Q HA 0.417 4.757 4.340 0.000 0.000 0.252 124 Q C 0.457 176.538 176.000 0.134 0.000 1.042 124 Q CA -0.066 55.816 55.803 0.132 0.000 0.766 124 Q CB 1.541 30.326 28.738 0.078 0.000 1.196 124 Q HN 1.017 nan 8.270 nan 0.000 0.504 125 G N 2.735 111.600 108.800 0.108 0.000 2.536 125 G HA2 -0.311 3.650 3.960 0.000 0.000 0.280 125 G HA3 -0.311 3.650 3.960 0.000 0.000 0.280 125 G C 0.113 175.055 174.900 0.070 0.000 1.152 125 G CA 0.205 45.346 45.100 0.068 0.000 0.970 125 G HN 0.605 nan 8.290 nan 0.000 0.549 126 D N 1.549 121.994 120.400 0.075 0.000 2.363 126 D HA 0.335 4.976 4.640 0.000 0.000 0.214 126 D C 0.617 177.079 176.300 0.270 0.000 1.093 126 D CA 0.422 54.455 54.000 0.055 0.000 0.837 126 D CB 0.614 41.424 40.800 0.017 0.000 0.948 126 D HN 0.322 nan 8.370 nan 0.000 0.507 127 E N 0.868 121.256 120.200 0.313 0.000 2.115 127 E HA 0.244 4.595 4.350 0.000 0.000 0.282 127 E C -0.888 175.844 176.600 0.220 0.000 0.987 127 E CA -0.728 55.826 56.400 0.257 0.000 0.797 127 E CB 0.804 30.584 29.700 0.134 0.000 1.086 127 E HN -0.059 nan 8.360 nan 0.000 0.397 128 L N 5.109 126.364 121.223 0.054 0.000 2.410 128 L HA 0.273 4.613 4.340 0.000 0.000 0.273 128 L C -1.117 175.740 176.870 -0.021 0.000 1.144 128 L CA 0.066 54.709 54.840 -0.329 0.000 0.863 128 L CB 0.688 42.532 42.059 -0.359 0.000 1.140 128 L HN 0.360 nan 8.230 nan 0.000 0.463 129 V N 5.466 125.329 119.914 -0.084 0.000 2.487 129 V HA 0.818 4.938 4.120 0.000 0.000 0.298 129 V C -0.020 176.065 176.094 -0.016 0.000 1.028 129 V CA -0.372 61.911 62.300 -0.029 0.000 0.860 129 V CB 1.257 33.054 31.823 -0.043 0.000 0.991 129 V HN 0.968 nan 8.190 nan 0.000 0.427 130 A N 3.267 126.093 122.820 0.010 0.000 2.365 130 A HA 0.885 5.205 4.320 0.000 0.000 0.318 130 A C -0.152 177.360 177.584 -0.120 0.000 1.091 130 A CA -0.548 51.482 52.037 -0.011 0.000 0.763 130 A CB 1.544 20.611 19.000 0.112 0.000 1.248 130 A HN 0.693 nan 8.150 nan 0.000 0.442 131 T N 2.444 116.882 114.554 -0.193 0.000 2.797 131 T HA 0.634 4.984 4.350 0.000 0.000 0.279 131 T C 0.096 174.417 174.700 -0.631 0.000 0.991 131 T CA -0.553 61.346 62.100 -0.335 0.000 0.979 131 T CB 0.885 69.577 68.868 -0.294 0.000 0.943 131 T HN 0.862 nan 8.240 nan 0.000 0.444 132 R N 0.908 121.089 120.500 -0.531 0.000 2.950 132 R HA 0.843 5.183 4.340 0.000 0.000 0.253 132 R C 0.139 176.299 176.300 -0.233 0.000 1.168 132 R CA -1.217 54.564 56.100 -0.531 0.000 1.014 132 R CB 0.726 30.866 30.300 -0.266 0.000 1.228 132 R HN 0.633 nan 8.270 nan 0.000 0.487 133 G N -0.778 108.074 108.800 0.086 0.000 2.539 133 G HA2 0.472 4.433 3.960 0.000 0.000 0.258 133 G HA3 0.472 4.433 3.960 0.000 0.000 0.258 133 G C -0.556 174.348 174.900 0.007 0.000 1.202 133 G CA -0.291 44.903 45.100 0.156 0.000 0.851 133 G HN 0.702 nan 8.290 nan 0.000 0.556 134 G N -1.769 107.041 108.800 0.016 0.000 2.605 134 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 134 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 134 G C -0.832 174.078 174.900 0.018 0.000 1.304 134 G CA -0.940 44.108 45.100 -0.088 0.000 0.941 134 G HN 0.739 nan 8.290 nan 0.000 0.475 135 Y N -0.262 120.041 120.300 0.005 0.000 3.001 135 Y HA -0.272 4.278 4.550 0.000 0.000 0.199 135 Y C 1.265 177.168 175.900 0.005 0.000 1.320 135 Y CA 0.855 58.957 58.100 0.003 0.000 0.974 135 Y CB -1.100 37.361 38.460 0.001 0.000 1.291 135 Y HN 0.896 nan 8.280 nan 0.000 0.465 136 N N 0.565 119.311 118.700 0.076 0.000 2.727 136 N HA -0.285 4.455 4.740 0.000 0.000 0.249 136 N C 0.255 175.796 175.510 0.051 0.000 1.048 136 N CA 1.728 54.809 53.050 0.053 0.000 0.714 136 N CB -0.394 38.128 38.487 0.058 0.000 0.959 136 N HN 0.616 nan 8.380 nan 0.000 0.544 137 Q N -3.027 116.806 119.800 0.055 0.000 2.374 137 Q HA -0.245 4.096 4.340 0.000 0.000 0.218 137 Q C 0.661 176.697 176.000 0.060 0.000 0.691 137 Q CA 1.731 57.565 55.803 0.051 0.000 1.340 137 Q CB -1.704 27.037 28.738 0.003 0.000 1.498 137 Q HN 0.788 nan 8.270 nan 0.000 0.739 138 K N 0.324 120.777 120.400 0.088 0.000 2.366 138 K HA 0.082 4.402 4.320 0.000 0.000 0.198 138 K C 1.298 177.948 176.600 0.083 0.000 1.044 138 K CA 1.254 57.586 56.287 0.073 0.000 0.973 138 K CB 0.317 32.860 32.500 0.071 0.000 0.767 138 K HN 0.329 nan 8.250 nan 0.000 0.475 139 V N -1.346 118.642 119.914 0.123 0.000 3.074 139 V HA 0.465 4.585 4.120 0.000 0.000 0.314 139 V C -0.946 175.218 176.094 0.116 0.000 1.117 139 V CA -1.395 60.973 62.300 0.114 0.000 1.014 139 V CB 1.841 33.754 31.823 0.149 0.000 1.057 139 V HN -0.107 nan 8.190 nan 0.000 0.438 140 N N 0.638 119.395 118.700 0.096 0.000 2.487 140 N HA 0.736 5.477 4.740 0.000 0.000 0.292 140 N C -0.951 174.566 175.510 0.012 0.000 1.108 140 N CA -0.335 52.760 53.050 0.075 0.000 0.956 140 N CB 1.778 40.308 38.487 0.071 0.000 1.176 140 N HN 0.708 nan 8.380 nan 0.000 0.484 141 V N 1.078 120.961 119.914 -0.052 0.000 2.483 141 V HA 0.304 4.425 4.120 0.000 0.000 0.297 141 V C -0.053 175.966 176.094 -0.126 0.000 1.027 141 V CA -0.767 61.488 62.300 -0.075 0.000 0.855 141 V CB 1.619 33.389 31.823 -0.088 0.000 0.995 141 V HN 0.552 nan 8.190 nan 0.000 0.424 142 E N 2.903 123.038 120.200 -0.109 0.000 2.174 142 E HA 0.639 4.989 4.350 0.000 0.000 0.282 142 E C -0.796 175.705 176.600 -0.165 0.000 0.992 142 E CA -0.370 55.952 56.400 -0.129 0.000 0.803 142 E CB 1.987 31.632 29.700 -0.092 0.000 1.090 142 E HN 0.668 nan 8.360 nan 0.000 0.396 143 V N 0.624 120.399 119.914 -0.232 0.000 3.001 143 V HA 0.686 4.806 4.120 0.000 0.000 0.314 143 V C -0.826 174.951 176.094 -0.528 0.000 1.099 143 V CA -0.911 61.163 62.300 -0.377 0.000 0.989 143 V CB 2.062 33.600 31.823 -0.474 0.000 1.040 143 V HN 0.717 nan 8.190 nan 0.000 0.434 144 D N 0.921 120.925 120.400 -0.660 0.000 2.732 144 D HA 0.592 5.233 4.640 0.000 0.000 0.292 144 D C -1.108 174.698 176.300 -0.824 0.000 1.135 144 D CA -0.911 52.716 54.000 -0.622 0.000 1.071 144 D CB 1.658 42.346 40.800 -0.187 0.000 1.457 144 D HN 0.452 nan 8.370 nan 0.000 0.547 145 F N -0.761 119.184 119.950 -0.009 0.000 2.646 145 F HA 0.342 4.869 4.527 0.000 0.000 0.336 145 F C -2.339 173.478 175.800 0.028 0.000 1.437 145 F CA -1.712 56.296 58.000 0.013 0.000 1.142 145 F CB 1.358 40.367 39.000 0.015 0.000 1.530 145 F HN -0.154 nan 8.300 nan 0.000 0.591 146 P HA 0.173 nan 4.420 nan 0.000 0.261 146 P C 0.990 178.350 177.300 0.101 0.000 1.203 146 P CA 0.991 64.143 63.100 0.087 0.000 0.767 146 P CB 0.680 32.406 31.700 0.043 0.000 0.785 147 G N 2.106 110.966 108.800 0.100 0.000 2.157 147 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 147 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 147 G C -0.016 174.945 174.900 0.102 0.000 0.979 147 G CA -0.351 44.801 45.100 0.087 0.000 0.650 147 G HN 0.494 nan 8.290 nan 0.000 0.529 148 K N 0.985 121.463 120.400 0.130 0.000 2.234 148 K HA 0.571 4.891 4.320 0.000 0.000 0.277 148 K C 1.085 177.740 176.600 0.092 0.000 1.038 148 K CA -0.097 56.268 56.287 0.131 0.000 0.888 148 K CB 1.532 34.133 32.500 0.167 0.000 1.091 148 K HN 0.067 nan 8.250 nan 0.000 0.467 149 S N 1.169 116.917 115.700 0.080 0.000 2.406 149 S HA -0.028 4.442 4.470 0.000 0.000 0.228 149 S C 0.485 175.077 174.600 -0.014 0.000 1.020 149 S CA 0.944 59.170 58.200 0.043 0.000 0.965 149 S CB 0.291 63.521 63.200 0.051 0.000 0.798 149 S HN 0.561 nan 8.310 nan 0.000 0.488 150 T N 1.719 116.245 114.554 -0.048 0.000 2.841 150 T HA 0.553 4.904 4.350 0.000 0.000 0.285 150 T C -0.981 173.611 174.700 -0.180 0.000 0.991 150 T CA -0.389 61.579 62.100 -0.221 0.000 0.966 150 T CB 1.994 70.507 68.868 -0.591 0.000 0.962 150 T HN -0.164 nan 8.240 nan 0.000 0.438 151 V N 3.994 123.768 119.914 -0.233 0.000 2.409 151 V HA 0.450 4.570 4.120 0.000 0.000 0.291 151 V C -0.158 175.782 176.094 -0.257 0.000 1.020 151 V CA -0.795 61.308 62.300 -0.328 0.000 0.848 151 V CB 1.857 33.303 31.823 -0.629 0.000 0.990 151 V HN 0.702 nan 8.190 nan 0.000 0.430 152 V N 6.977 126.830 119.914 -0.102 0.000 2.383 152 V HA 0.479 4.599 4.120 0.000 0.000 0.275 152 V C -0.127 175.975 176.094 0.014 0.000 1.036 152 V CA -0.292 62.024 62.300 0.026 0.000 0.889 152 V CB 1.284 33.245 31.823 0.230 0.000 0.985 152 V HN 0.626 nan 8.190 nan 0.000 0.459 153 L N 4.634 125.811 121.223 -0.078 0.000 2.346 153 L HA 0.674 5.014 4.340 0.000 0.000 0.274 153 L C 0.389 177.220 176.870 -0.065 0.000 1.007 153 L CA -0.534 54.231 54.840 -0.125 0.000 0.818 153 L CB 2.362 44.322 42.059 -0.165 0.000 1.284 153 L HN 0.712 nan 8.230 nan 0.000 0.424 154 T N -0.109 114.399 114.554 -0.077 0.000 2.875 154 T HA 0.642 4.992 4.350 0.000 0.000 0.284 154 T C -0.285 174.414 174.700 -0.001 0.000 0.995 154 T CA -0.680 61.424 62.100 0.007 0.000 1.060 154 T CB 1.407 70.347 68.868 0.121 0.000 0.967 154 T HN 0.226 nan 8.240 nan 0.000 0.476 155 I N 2.269 122.859 120.570 0.034 0.000 2.404 155 I HA 0.394 4.564 4.170 0.000 0.000 0.293 155 I C 0.696 176.898 176.117 0.142 0.000 0.992 155 I CA -0.921 60.409 61.300 0.049 0.000 1.149 155 I CB 1.689 39.655 38.000 -0.056 0.000 1.315 155 I HN 0.825 nan 8.210 nan 0.000 0.446 156 R N 7.237 127.844 120.500 0.179 0.000 2.522 156 R HA 0.188 4.529 4.340 0.000 0.000 0.284 156 R C -2.297 174.116 176.300 0.188 0.000 1.032 156 R CA -0.868 55.335 56.100 0.172 0.000 1.049 156 R CB 0.453 30.858 30.300 0.175 0.000 0.956 156 R HN 0.284 nan 8.270 nan 0.000 0.422 157 P HA 0.066 nan 4.420 nan 0.000 0.274 157 P C -0.594 176.754 177.300 0.080 0.000 1.237 157 P CA -0.046 63.118 63.100 0.106 0.000 0.793 157 P CB 0.909 32.650 31.700 0.069 0.000 0.977 158 S N -1.477 114.265 115.700 0.070 0.000 3.561 158 S HA -0.121 4.349 4.470 0.000 0.000 0.318 158 S C 0.895 175.498 174.600 0.004 0.000 1.181 158 S CA 0.930 59.150 58.200 0.033 0.000 0.916 158 S CB -2.132 61.073 63.200 0.008 0.000 0.966 158 S HN 0.367 nan 8.310 nan 0.000 0.550 159 V N -1.545 118.385 119.914 0.027 0.000 2.854 159 V HA 0.317 4.437 4.120 0.000 0.000 0.236 159 V C 0.647 176.595 176.094 -0.244 0.000 1.157 159 V CA 0.854 63.072 62.300 -0.137 0.000 1.187 159 V CB -0.024 31.687 31.823 -0.187 0.000 0.949 159 V HN 0.467 nan 8.190 nan 0.000 0.488 160 F N 1.550 121.514 119.950 0.023 0.000 2.384 160 F HA 0.588 5.115 4.527 0.000 0.000 0.338 160 F C 0.652 176.461 175.800 0.016 0.000 1.103 160 F CA -0.654 57.358 58.000 0.020 0.000 1.157 160 F CB 0.389 39.401 39.000 0.021 0.000 1.167 160 F HN -0.041 nan 8.300 nan 0.000 0.529 161 K N 4.196 124.692 120.400 0.159 0.000 2.258 161 K HA 0.480 4.800 4.320 0.000 0.000 0.284 161 K C -2.783 173.876 176.600 0.099 0.000 1.051 161 K CA -1.993 54.349 56.287 0.093 0.000 0.923 161 K CB -0.541 31.991 32.500 0.053 0.000 1.046 161 K HN 0.438 nan 8.250 nan 0.000 0.474 162 P HA 0.196 nan 4.420 nan 0.000 0.272 162 P C -0.282 177.047 177.300 0.049 0.000 1.223 162 P CA -0.455 62.682 63.100 0.061 0.000 0.784 162 P CB 0.473 32.203 31.700 0.048 0.000 0.923 163 L N 0.393 121.642 121.223 0.043 0.000 2.472 163 L HA 0.379 4.719 4.340 0.000 0.000 0.260 163 L C 1.345 178.233 176.870 0.029 0.000 1.209 163 L CA -0.241 54.620 54.840 0.035 0.000 0.817 163 L CB -0.152 41.926 42.059 0.030 0.000 1.106 163 L HN 0.453 nan 8.230 nan 0.000 0.479 164 E N 0.488 120.703 120.200 0.025 0.000 2.191 164 E HA 0.616 4.966 4.350 0.000 0.000 0.274 164 E C 0.124 176.736 176.600 0.020 0.000 0.948 164 E CA -0.111 56.302 56.400 0.022 0.000 0.802 164 E CB 1.585 31.297 29.700 0.019 0.000 1.137 164 E HN 0.988 nan 8.360 nan 0.000 0.397 165 G N -0.690 108.121 108.800 0.019 0.000 2.592 165 G HA2 0.472 4.432 3.960 0.000 0.000 0.684 165 G HA3 0.472 4.432 3.960 0.000 0.000 0.684 165 G C 0.348 175.259 174.900 0.018 0.000 1.291 165 G CA -0.164 44.946 45.100 0.017 0.000 0.891 165 G HN 1.874 nan 8.290 nan 0.000 0.544 166 A N -0.761 122.068 122.820 0.016 0.000 2.257 166 A HA 1.028 5.348 4.320 0.000 0.000 0.289 166 A C 0.937 178.530 177.584 0.015 0.000 1.095 166 A CA 0.878 52.925 52.037 0.016 0.000 0.836 166 A CB 1.174 20.182 19.000 0.014 0.000 1.111 166 A HN 2.564 nan 8.150 nan 0.000 0.497 167 G N -1.594 107.215 108.800 0.015 0.000 2.695 167 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 167 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 167 G C -0.937 173.970 174.900 0.012 0.000 1.410 167 G CA -0.240 44.868 45.100 0.013 0.000 0.844 167 G HN 0.835 nan 8.290 nan 0.000 0.478 168 S N 2.183 117.890 115.700 0.011 0.000 2.112 168 S HA 0.396 4.866 4.470 0.000 0.000 0.151 168 S C -2.302 172.304 174.600 0.010 0.000 1.723 168 S CA -0.636 57.570 58.200 0.010 0.000 1.263 168 S CB 1.065 64.270 63.200 0.009 0.000 1.194 168 S HN 0.615 nan 8.310 nan 0.000 0.419 169 P HA 0.169 nan 4.420 nan 0.000 0.272 169 P C -0.283 177.024 177.300 0.012 0.000 1.223 169 P CA -0.283 62.823 63.100 0.011 0.000 0.784 169 P CB 0.626 32.332 31.700 0.011 0.000 0.923 170 V N 3.081 123.003 119.914 0.014 0.000 2.446 170 V HA 0.008 4.128 4.120 0.000 0.000 0.276 170 V C 0.701 176.806 176.094 0.019 0.000 1.030 170 V CA 0.004 62.314 62.300 0.016 0.000 1.033 170 V CB 0.676 32.511 31.823 0.020 0.000 0.993 170 V HN 0.250 nan 8.190 nan 0.000 0.477 171 V N 5.739 125.663 119.914 0.017 0.000 2.427 171 V HA 0.622 4.742 4.120 0.000 0.000 0.286 171 V C 0.261 176.367 176.094 0.020 0.000 1.034 171 V CA -0.193 62.118 62.300 0.018 0.000 0.893 171 V CB 1.740 33.572 31.823 0.014 0.000 0.982 171 V HN 1.027 nan 8.190 nan 0.000 0.452 172 S N 3.916 119.631 115.700 0.025 0.000 2.599 172 S HA 0.632 5.102 4.470 0.000 0.000 0.287 172 S C -1.004 173.610 174.600 0.023 0.000 1.105 172 S CA -1.053 57.163 58.200 0.026 0.000 0.899 172 S CB 2.039 65.263 63.200 0.040 0.000 1.100 172 S HN 0.638 nan 8.310 nan 0.000 0.482 173 N N 0.486 119.197 118.700 0.017 0.000 2.284 173 N HA 0.648 5.388 4.740 0.000 0.000 0.300 173 N C -1.070 174.447 175.510 0.012 0.000 1.047 173 N CA -0.515 52.542 53.050 0.013 0.000 0.821 173 N CB 2.228 40.719 38.487 0.006 0.000 1.337 173 N HN 0.736 nan 8.380 nan 0.000 0.482 174 V N -1.283 118.637 119.914 0.010 0.000 3.040 174 V HA 0.555 4.676 4.120 0.000 0.000 0.312 174 V C -0.724 175.368 176.094 -0.004 0.000 1.115 174 V CA -1.021 61.282 62.300 0.005 0.000 0.998 174 V CB 2.539 34.368 31.823 0.011 0.000 1.042 174 V HN 0.428 nan 8.190 nan 0.000 0.433 175 D N 2.029 122.425 120.400 -0.007 0.000 2.210 175 D HA 0.592 5.232 4.640 0.000 0.000 0.249 175 D C 0.417 176.706 176.300 -0.020 0.000 1.062 175 D CA 0.196 54.189 54.000 -0.012 0.000 0.891 175 D CB 2.107 42.901 40.800 -0.010 0.000 1.186 175 D HN 1.093 nan 8.370 nan 0.000 0.432 176 A N 2.895 125.697 122.820 -0.030 0.000 2.466 176 A HA 0.312 4.632 4.320 0.000 0.000 0.238 176 A C -2.082 175.485 177.584 -0.029 0.000 1.074 176 A CA -0.842 51.170 52.037 -0.042 0.000 0.774 176 A CB -0.457 18.508 19.000 -0.058 0.000 1.015 176 A HN 0.327 nan 8.150 nan 0.000 0.498 177 P HA 0.052 nan 4.420 nan 0.000 0.262 177 P C -0.209 177.079 177.300 -0.020 0.000 1.182 177 P CA 0.421 63.509 63.100 -0.020 0.000 0.761 177 P CB 0.423 32.112 31.700 -0.018 0.000 0.795 178 S N 1.990 117.681 115.700 -0.015 0.000 4.183 178 S HA 0.182 4.652 4.470 0.000 0.000 0.195 178 S C 0.083 174.675 174.600 -0.014 0.000 1.421 178 S CA -0.245 57.946 58.200 -0.014 0.000 0.920 178 S CB -0.674 62.520 63.200 -0.011 0.000 1.525 178 S HN 0.156 nan 8.310 nan 0.000 0.447 179 V N 3.178 123.082 119.914 -0.018 0.000 2.378 179 V HA 0.297 4.417 4.120 0.000 0.000 0.288 179 V C 0.186 176.268 176.094 -0.021 0.000 1.016 179 V CA -0.944 61.346 62.300 -0.017 0.000 0.840 179 V CB 1.617 33.430 31.823 -0.017 0.000 0.994 179 V HN 0.374 nan 8.190 nan 0.000 0.431 180 Q N 2.642 122.431 119.800 -0.019 0.000 2.315 180 Q HA 0.070 4.410 4.340 0.000 0.000 0.289 180 Q C 0.437 176.421 176.000 -0.027 0.000 1.044 180 Q CA 0.686 56.476 55.803 -0.021 0.000 0.920 180 Q CB 1.024 29.752 28.738 -0.018 0.000 1.214 180 Q HN 0.872 nan 8.270 nan 0.000 0.392 181 S N 3.130 118.809 115.700 -0.035 0.000 2.576 181 S HA 0.151 4.622 4.470 0.000 0.000 0.276 181 S C 0.604 175.181 174.600 -0.038 0.000 1.339 181 S CA -0.236 57.937 58.200 -0.045 0.000 1.039 181 S CB 0.433 63.593 63.200 -0.066 0.000 0.902 181 S HN 0.624 nan 8.310 nan 0.000 0.516 182 R N 1.790 122.268 120.500 -0.036 0.000 2.335 182 R HA 0.160 4.500 4.340 0.000 0.000 0.223 182 R C 0.238 176.519 176.300 -0.032 0.000 0.940 182 R CA 0.060 56.143 56.100 -0.028 0.000 1.086 182 R CB -0.033 30.255 30.300 -0.020 0.000 1.073 182 R HN 0.649 nan 8.270 nan 0.000 0.504 183 S N -0.930 114.743 115.700 -0.046 0.000 2.661 183 S HA 0.490 4.960 4.470 0.000 0.000 0.285 183 S C -1.178 173.389 174.600 -0.056 0.000 1.138 183 S CA -1.053 57.119 58.200 -0.047 0.000 0.855 183 S CB 2.352 65.523 63.200 -0.049 0.000 1.136 183 S HN -0.003 nan 8.310 nan 0.000 0.484 184 Q N 0.799 120.567 119.800 -0.053 0.000 2.271 184 Q HA 0.480 4.820 4.340 0.000 0.000 0.268 184 Q C -1.768 174.192 176.000 -0.066 0.000 1.021 184 Q CA -0.358 55.411 55.803 -0.056 0.000 0.802 184 Q CB 1.288 30.002 28.738 -0.041 0.000 1.282 184 Q HN 0.700 nan 8.270 nan 0.000 0.431 185 N N 3.485 122.136 118.700 -0.081 0.000 2.492 185 N HA 0.165 4.905 4.740 0.000 0.000 0.262 185 N C -0.341 175.107 175.510 -0.103 0.000 1.202 185 N CA 0.090 53.073 53.050 -0.112 0.000 0.926 185 N CB 0.737 39.146 38.487 -0.130 0.000 1.078 185 N HN 0.543 nan 8.380 nan 0.000 0.454 186 K N 0.919 121.244 120.400 -0.125 0.000 2.367 186 K HA 0.388 4.708 4.320 0.000 0.000 0.260 186 K C -0.328 176.187 176.600 -0.141 0.000 0.980 186 K CA -0.413 55.816 56.287 -0.097 0.000 1.412 186 K CB -0.133 32.327 32.500 -0.067 0.000 2.934 186 K HN 0.342 nan 8.250 nan 0.000 0.985 187 D N 0.382 120.722 120.400 -0.099 0.000 2.312 187 D HA 0.212 4.852 4.640 0.000 0.000 0.248 187 D C -0.196 176.014 176.300 -0.149 0.000 1.086 187 D CA -0.077 53.875 54.000 -0.080 0.000 0.948 187 D CB 0.191 40.995 40.800 0.008 0.000 1.162 187 D HN 0.126 nan 8.370 nan 0.000 0.446 188 Y N -0.521 119.790 120.300 0.019 0.000 2.397 188 Y HA 0.384 4.935 4.550 0.000 0.000 0.335 188 Y C 1.157 177.066 175.900 0.014 0.000 1.213 188 Y CA -0.166 57.944 58.100 0.017 0.000 1.391 188 Y CB 0.272 38.744 38.460 0.020 0.000 1.293 188 Y HN 0.172 nan 8.280 nan 0.000 0.557 189 V N 0.000 120.014 119.914 0.167 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.356 62.300 0.094 0.000 1.235 189 V CB 0.000 31.855 31.823 0.054 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556