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 3o2g_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMACTIQKAE ALDGAHLMQI LWYDEEESLY PAVWLRDNCP CSDCYLDSAK DATA SEQUENCE ARKLLVEALD VNIGIKGLIF DRKKVYITWP DEHYSEFQAD WLKKRCFSKQ DATA SEQUENCE ARAKLQRELF FPECQYWGSE LQLPTLDFED VLRYDEHAYK WLSTLKKVGI DATA SEQUENCE VRLTGASDKP GEVSKLGKRM GFLYLTFYGH TWQVQDKIDA NNVAYTTGKL DATA SEQUENCE SFHTDYPALH HPPGVQLLHC IKQTVTGGDS EIVDGFNVCQ KLKKNNPQAF DATA SEQUENCE QILSSTFVDF TDIGVDYCDF SVQSKHKIIE LDDKGQVVRI NFNNATRDTI DATA SEQUENCE FDVPVERVQP FYAALKEFVD LMNSKESKFT FKMNPGDVIT FDNWRLLHGR DATA SEQUENCE RSYEAGTEIS RHLEGAYADW DVVMSRLRIL RQRVEN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.629 174.600 0.049 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 1 M N 1.464 121.097 119.600 0.055 0.000 2.143 1 M HA -0.192 4.289 4.480 0.000 0.000 0.258 1 M C 2.376 178.783 176.300 0.178 0.000 1.071 1 M CA 2.389 57.768 55.300 0.132 0.000 1.088 1 M CB -1.593 31.078 32.600 0.120 0.000 1.360 1 M HN 1.094 nan 8.290 nan 0.000 0.404 2 A N -1.238 121.613 122.820 0.052 0.000 1.969 2 A HA -0.138 4.182 4.320 0.000 0.000 0.218 2 A C 2.204 179.647 177.584 -0.235 0.000 1.169 2 A CA 1.475 53.468 52.037 -0.073 0.000 0.635 2 A CB -0.738 18.173 19.000 -0.149 0.000 0.810 2 A HN 0.614 nan 8.150 nan 0.000 0.445 3 C N -0.461 118.785 119.300 -0.090 0.000 2.855 3 C HA 0.280 4.740 4.460 0.000 0.000 0.279 3 C C 0.766 175.947 174.990 0.318 0.000 1.270 3 C CA -0.226 58.752 59.018 -0.068 0.000 1.702 3 C CB -1.201 26.512 27.740 -0.044 0.000 1.949 3 C HN 0.413 nan 8.230 nan 0.000 0.618 4 T N 1.747 116.562 114.554 0.434 0.000 2.795 4 T HA 0.472 4.822 4.350 0.000 0.000 0.282 4 T C -0.085 174.996 174.700 0.634 0.000 0.980 4 T CA 0.110 62.496 62.100 0.477 0.000 1.012 4 T CB 0.893 69.962 68.868 0.335 0.000 0.936 4 T HN 0.140 nan 8.240 nan 0.000 0.457 5 I N 3.476 124.307 120.570 0.435 0.000 2.379 5 I HA 0.149 4.320 4.170 0.000 0.000 0.290 5 I C 1.631 177.829 176.117 0.135 0.000 1.063 5 I CA -0.113 61.266 61.300 0.130 0.000 1.351 5 I CB 1.120 39.118 38.000 -0.004 0.000 1.410 5 I HN 0.745 nan 8.210 nan 0.000 0.505 6 Q N 6.252 125.889 119.800 -0.271 0.000 2.165 6 Q HA 0.071 4.412 4.340 0.000 0.000 0.197 6 Q C 0.376 176.219 176.000 -0.262 0.000 0.952 6 Q CA 1.010 56.477 55.803 -0.561 0.000 0.848 6 Q CB 0.604 28.764 28.738 -0.963 0.000 0.931 6 Q HN 0.611 nan 8.270 nan 0.000 0.470 7 K N -0.771 119.331 120.400 -0.496 0.000 2.542 7 K HA 0.628 4.948 4.320 0.000 0.000 0.259 7 K C -2.138 173.890 176.600 -0.953 0.000 0.932 7 K CA -0.449 55.400 56.287 -0.731 0.000 0.820 7 K CB 2.100 34.405 32.500 -0.324 0.000 1.345 7 K HN 0.101 nan 8.250 nan 0.000 0.432 8 A N 2.788 124.831 122.820 -1.295 0.000 2.393 8 A HA 0.672 4.992 4.320 0.000 0.000 0.306 8 A C -1.501 175.873 177.584 -0.350 0.000 1.050 8 A CA -0.504 51.104 52.037 -0.716 0.000 0.724 8 A CB 1.691 20.312 19.000 -0.631 0.000 1.248 8 A HN 0.757 nan 8.150 nan 0.000 0.424 9 E N 0.924 121.012 120.200 -0.187 0.000 2.352 9 E HA 0.592 4.942 4.350 0.000 0.000 0.280 9 E C -0.891 175.680 176.600 -0.049 0.000 0.930 9 E CA -0.721 55.631 56.400 -0.080 0.000 0.765 9 E CB 2.077 31.728 29.700 -0.082 0.000 1.219 9 E HN 1.038 nan 8.360 nan 0.000 0.434 10 A N 4.356 127.161 122.820 -0.025 0.000 2.328 10 A HA 0.658 4.978 4.320 0.000 0.000 0.284 10 A C -0.794 176.778 177.584 -0.019 0.000 1.160 10 A CA -0.185 51.842 52.037 -0.017 0.000 0.818 10 A CB 0.193 19.180 19.000 -0.022 0.000 1.087 10 A HN 0.526 nan 8.150 nan 0.000 0.504 11 L N 0.796 122.013 121.223 -0.011 0.000 2.341 11 L HA 0.503 4.843 4.340 0.000 0.000 0.254 11 L C -0.450 176.419 176.870 -0.001 0.000 1.040 11 L CA -0.888 53.945 54.840 -0.012 0.000 0.837 11 L CB 1.639 43.691 42.059 -0.012 0.000 1.425 11 L HN 0.816 nan 8.230 nan 0.000 0.414 12 D N 1.487 121.889 120.400 0.005 0.000 2.956 12 D HA -0.133 4.507 4.640 0.000 0.000 0.240 12 D C 0.812 177.133 176.300 0.035 0.000 1.141 12 D CA 1.321 55.344 54.000 0.039 0.000 0.820 12 D CB -0.771 40.069 40.800 0.066 0.000 0.988 12 D HN 1.020 nan 8.370 nan 0.000 0.417 13 G N 0.837 109.612 108.800 -0.041 0.000 2.225 13 G HA2 0.018 3.979 3.960 0.000 0.000 0.267 13 G HA3 0.018 3.979 3.960 0.000 0.000 0.267 13 G C 1.116 175.745 174.900 -0.451 0.000 1.024 13 G CA 1.152 46.138 45.100 -0.190 0.000 0.784 13 G HN 2.053 nan 8.290 nan 0.000 0.507 14 A N -2.503 120.181 122.820 -0.226 0.000 2.861 14 A HA -0.302 4.018 4.320 0.000 0.000 0.261 14 A C 1.027 178.538 177.584 -0.122 0.000 1.351 14 A CA 2.508 54.451 52.037 -0.156 0.000 0.904 14 A CB -2.254 16.673 19.000 -0.121 0.000 1.076 14 A HN 1.498 nan 8.150 nan 0.000 0.729 15 H N -1.604 117.511 119.070 0.075 0.000 2.539 15 H HA 0.573 5.129 4.556 0.000 0.000 0.267 15 H C 0.534 175.911 175.328 0.082 0.000 0.982 15 H CA 0.788 56.889 56.048 0.088 0.000 1.146 15 H CB 0.256 30.050 29.762 0.054 0.000 1.382 15 H HN 0.544 nan 8.280 nan 0.000 0.577 16 L N 0.764 122.073 121.223 0.142 0.000 2.388 16 L HA 0.388 4.728 4.340 0.000 0.000 0.264 16 L C -0.940 175.984 176.870 0.090 0.000 0.998 16 L CA -0.923 53.980 54.840 0.104 0.000 0.817 16 L CB 2.789 44.876 42.059 0.047 0.000 1.338 16 L HN 0.130 nan 8.230 nan 0.000 0.414 17 M N 2.982 122.657 119.600 0.125 0.000 2.268 17 M HA 0.377 4.857 4.480 0.000 0.000 0.344 17 M C -1.025 175.333 176.300 0.098 0.000 1.106 17 M CA -0.308 55.048 55.300 0.093 0.000 1.010 17 M CB 1.654 34.317 32.600 0.105 0.000 1.649 17 M HN 0.581 nan 8.290 nan 0.000 0.443 18 Q N 4.768 124.569 119.800 0.001 0.000 2.307 18 Q HA 0.458 4.798 4.340 0.000 0.000 0.262 18 Q C -1.594 174.316 176.000 -0.150 0.000 0.961 18 Q CA -0.789 54.986 55.803 -0.047 0.000 0.882 18 Q CB 1.372 30.064 28.738 -0.077 0.000 1.264 18 Q HN 0.677 nan 8.270 nan 0.000 0.446 19 I N 4.780 125.231 120.570 -0.198 0.000 2.354 19 I HA 0.232 4.402 4.170 0.000 0.000 0.292 19 I C -0.485 175.281 176.117 -0.585 0.000 0.989 19 I CA -0.820 60.170 61.300 -0.517 0.000 1.188 19 I CB 1.194 38.704 38.000 -0.818 0.000 1.342 19 I HN 0.621 nan 8.210 nan 0.000 0.457 20 L N 7.567 128.463 121.223 -0.544 0.000 2.257 20 L HA 0.432 4.772 4.340 0.000 0.000 0.290 20 L C -0.856 175.734 176.870 -0.465 0.000 1.044 20 L CA -0.105 54.496 54.840 -0.399 0.000 0.810 20 L CB 0.543 42.438 42.059 -0.273 0.000 1.193 20 L HN 0.406 nan 8.230 nan 0.000 0.425 21 W N 3.655 124.915 121.300 -0.066 0.000 2.183 21 W HA 0.208 4.868 4.660 0.000 0.000 0.348 21 W C 0.665 177.153 176.519 -0.052 0.000 1.257 21 W CA -0.080 57.253 57.345 -0.020 0.000 1.324 21 W CB 0.065 29.548 29.460 0.038 0.000 1.144 21 W HN 0.499 nan 8.180 nan 0.000 0.622 22 Y N 1.287 121.767 120.300 0.299 0.000 2.497 22 Y HA -0.214 4.336 4.550 0.000 0.000 0.292 22 Y C 2.132 178.116 175.900 0.139 0.000 1.137 22 Y CA 1.705 59.908 58.100 0.171 0.000 1.285 22 Y CB -0.316 38.230 38.460 0.145 0.000 0.991 22 Y HN 0.349 nan 8.280 nan 0.000 0.556 23 D N -1.207 119.358 120.400 0.275 0.000 2.340 23 D HA -0.089 4.551 4.640 0.000 0.000 0.220 23 D C 0.444 176.821 176.300 0.129 0.000 1.039 23 D CA 0.736 54.839 54.000 0.170 0.000 0.866 23 D CB -0.143 40.728 40.800 0.119 0.000 0.913 23 D HN 0.290 nan 8.370 nan 0.000 0.523 24 E N -0.961 119.315 120.200 0.127 0.000 4.129 24 E HA -0.172 4.178 4.350 0.000 0.000 0.354 24 E C -0.430 176.223 176.600 0.089 0.000 0.673 24 E CA 0.670 57.112 56.400 0.070 0.000 1.347 24 E CB -1.744 27.985 29.700 0.048 0.000 1.722 24 E HN 0.620 nan 8.360 nan 0.000 0.410 25 E N 1.022 121.320 120.200 0.163 0.000 2.373 25 E HA 0.323 4.673 4.350 0.000 0.000 0.263 25 E C 0.114 176.873 176.600 0.265 0.000 1.073 25 E CA 0.260 56.776 56.400 0.192 0.000 0.894 25 E CB 0.691 30.501 29.700 0.184 0.000 1.008 25 E HN 0.113 nan 8.360 nan 0.000 0.420 26 E N 0.551 120.852 120.200 0.168 0.000 2.238 26 E HA 0.415 4.765 4.350 0.000 0.000 0.267 26 E C -1.244 175.428 176.600 0.121 0.000 0.887 26 E CA -0.533 55.911 56.400 0.073 0.000 0.769 26 E CB 2.135 31.828 29.700 -0.010 0.000 1.187 26 E HN 0.205 nan 8.360 nan 0.000 0.416 27 S N 1.620 117.367 115.700 0.079 0.000 2.548 27 S HA 0.556 5.027 4.470 0.000 0.000 0.286 27 S C -1.005 173.504 174.600 -0.151 0.000 1.098 27 S CA -0.692 57.529 58.200 0.035 0.000 0.930 27 S CB 0.921 64.317 63.200 0.327 0.000 1.070 27 S HN 0.298 nan 8.310 nan 0.000 0.480 28 L N 2.575 123.583 121.223 -0.359 0.000 2.365 28 L HA 0.604 4.944 4.340 0.000 0.000 0.273 28 L C -1.715 174.833 176.870 -0.537 0.000 1.000 28 L CA -0.685 53.978 54.840 -0.295 0.000 0.819 28 L CB 1.337 43.290 42.059 -0.176 0.000 1.284 28 L HN 0.660 nan 8.230 nan 0.000 0.418 29 Y N 2.524 122.841 120.300 0.028 0.000 2.327 29 Y HA 0.373 4.923 4.550 0.000 0.000 0.325 29 Y C -2.349 173.577 175.900 0.045 0.000 0.999 29 Y CA -2.526 55.615 58.100 0.068 0.000 1.195 29 Y CB 1.634 40.226 38.460 0.219 0.000 1.132 29 Y HN 0.364 nan 8.280 nan 0.000 0.455 30 P HA 0.035 nan 4.420 nan 0.000 0.268 30 P C 0.407 177.877 177.300 0.284 0.000 1.204 30 P CA 0.374 63.523 63.100 0.082 0.000 0.768 30 P CB 1.210 32.863 31.700 -0.079 0.000 0.842 31 A N 3.863 126.854 122.820 0.284 0.000 1.917 31 A HA -0.199 4.121 4.320 0.000 0.000 0.219 31 A C 2.140 179.902 177.584 0.296 0.000 1.182 31 A CA 2.168 54.444 52.037 0.398 0.000 0.633 31 A CB -1.589 17.677 19.000 0.444 0.000 0.819 31 A HN 0.468 nan 8.150 nan 0.000 0.448 32 V N -1.651 118.378 119.914 0.192 0.000 2.407 32 V HA -0.209 3.911 4.120 0.000 0.000 0.248 32 V C 2.008 178.187 176.094 0.141 0.000 1.055 32 V CA 2.321 64.674 62.300 0.088 0.000 1.049 32 V CB -0.522 31.338 31.823 0.062 0.000 0.662 32 V HN 0.805 nan 8.190 nan 0.000 0.455 33 W N 0.258 121.593 121.300 0.059 0.000 2.379 33 W HA -0.121 4.539 4.660 0.000 0.000 0.307 33 W C 2.071 178.696 176.519 0.176 0.000 1.200 33 W CA 2.095 59.517 57.345 0.129 0.000 1.297 33 W CB -0.253 29.311 29.460 0.173 0.000 1.140 33 W HN 0.235 nan 8.180 nan 0.000 0.507 34 L N 0.530 121.924 121.223 0.285 0.000 2.012 34 L HA -0.249 4.091 4.340 0.000 0.000 0.210 34 L C 2.675 179.644 176.870 0.166 0.000 1.073 34 L CA 1.897 56.752 54.840 0.026 0.000 0.748 34 L CB -1.066 41.067 42.059 0.124 0.000 0.891 34 L HN -0.055 nan 8.230 nan 0.000 0.431 35 R N 0.674 121.167 120.500 -0.012 0.000 2.073 35 R HA -0.225 4.115 4.340 0.000 0.000 0.234 35 R C 1.900 178.079 176.300 -0.202 0.000 1.134 35 R CA 2.047 57.915 56.100 -0.387 0.000 0.952 35 R CB -0.723 28.989 30.300 -0.980 0.000 0.850 35 R HN 0.350 nan 8.270 nan 0.000 0.433 36 D N -0.553 119.757 120.400 -0.151 0.000 2.221 36 D HA -0.130 4.510 4.640 0.000 0.000 0.204 36 D C 0.451 176.699 176.300 -0.087 0.000 0.982 36 D CA 1.139 55.076 54.000 -0.105 0.000 0.857 36 D CB -0.107 40.661 40.800 -0.054 0.000 0.934 36 D HN 0.255 nan 8.370 nan 0.000 0.475 37 N N -0.229 118.393 118.700 -0.131 0.000 2.275 37 N HA 0.036 4.776 4.740 0.000 0.000 0.236 37 N C -0.579 174.945 175.510 0.023 0.000 1.154 37 N CA -0.195 52.806 53.050 -0.081 0.000 0.866 37 N CB -0.066 38.235 38.487 -0.309 0.000 1.093 37 N HN 0.182 nan 8.380 nan 0.000 0.515 38 C N 3.449 122.787 119.300 0.063 0.000 2.523 38 C HA 0.048 4.509 4.460 0.000 0.000 0.406 38 C C -0.906 173.959 174.990 -0.208 0.000 1.449 38 C CA -0.787 58.196 59.018 -0.058 0.000 1.588 38 C CB 0.186 27.959 27.740 0.055 0.000 2.514 38 C HN 0.337 nan 8.230 nan 0.000 0.606 39 P HA 0.124 nan 4.420 nan 0.000 0.257 39 P C 0.694 177.861 177.300 -0.221 0.000 1.281 39 P CA -0.021 62.789 63.100 -0.483 0.000 0.826 39 P CB -0.820 30.444 31.700 -0.727 0.000 1.237 40 C N -0.034 119.187 119.300 -0.132 0.000 2.705 40 C HA 0.344 4.804 4.460 0.000 0.000 0.365 40 C C 2.400 177.424 174.990 0.057 0.000 1.353 40 C CA 0.416 59.408 59.018 -0.043 0.000 2.339 40 C CB -0.006 27.723 27.740 -0.018 0.000 2.576 40 C HN 0.309 nan 8.230 nan 0.000 0.716 41 S N -0.042 115.690 115.700 0.053 0.000 2.447 41 S HA -0.119 4.351 4.470 0.000 0.000 0.233 41 S C 1.002 175.646 174.600 0.073 0.000 1.006 41 S CA 1.558 59.798 58.200 0.067 0.000 0.957 41 S CB -0.550 62.676 63.200 0.044 0.000 0.773 41 S HN 0.869 nan 8.310 nan 0.000 0.507 42 D N 1.096 121.552 120.400 0.094 0.000 2.183 42 D HA 0.045 4.686 4.640 0.000 0.000 0.203 42 D C 1.574 177.921 176.300 0.078 0.000 0.969 42 D CA 0.831 54.889 54.000 0.097 0.000 0.842 42 D CB -0.437 40.459 40.800 0.160 0.000 0.957 42 D HN 0.500 nan 8.370 nan 0.000 0.484 43 C N -1.026 118.335 119.300 0.101 0.000 2.865 43 C HA 0.191 4.652 4.460 0.000 0.000 0.280 43 C C 0.340 175.414 174.990 0.141 0.000 1.255 43 C CA -0.543 58.523 59.018 0.081 0.000 1.705 43 C CB -0.374 27.408 27.740 0.069 0.000 2.080 43 C HN 0.201 nan 8.230 nan 0.000 0.591 44 Y N 0.172 120.463 120.300 -0.013 0.000 2.401 44 Y HA 0.584 5.135 4.550 0.000 0.000 0.330 44 Y C -1.160 174.735 175.900 -0.008 0.000 1.071 44 Y CA -1.066 57.026 58.100 -0.014 0.000 1.049 44 Y CB 0.828 39.267 38.460 -0.035 0.000 1.239 44 Y HN -0.027 nan 8.280 nan 0.000 0.437 45 L N 6.103 127.103 121.223 -0.371 0.000 2.270 45 L HA 0.323 4.663 4.340 0.000 0.000 0.286 45 L C 0.647 177.370 176.870 -0.244 0.000 1.059 45 L CA 0.345 55.056 54.840 -0.216 0.000 0.839 45 L CB 0.500 42.450 42.059 -0.183 0.000 1.221 45 L HN 0.859 nan 8.230 nan 0.000 0.431 46 D N 0.733 121.122 120.400 -0.018 0.000 2.144 46 D HA -0.193 4.447 4.640 0.000 0.000 0.199 46 D C 1.921 178.235 176.300 0.023 0.000 0.984 46 D CA 1.674 55.723 54.000 0.081 0.000 0.834 46 D CB 0.527 41.405 40.800 0.129 0.000 0.955 46 D HN 0.707 nan 8.370 nan 0.000 0.465 47 S N -0.535 115.161 115.700 -0.006 0.000 2.419 47 S HA -0.088 4.382 4.470 0.000 0.000 0.233 47 S C 1.973 176.563 174.600 -0.017 0.000 1.016 47 S CA 0.975 59.174 58.200 -0.002 0.000 0.974 47 S CB -0.244 62.953 63.200 -0.005 0.000 0.786 47 S HN 0.290 nan 8.310 nan 0.000 0.492 48 A N 1.022 123.805 122.820 -0.062 0.000 2.220 48 A HA 0.377 4.697 4.320 0.000 0.000 0.211 48 A C 0.809 178.341 177.584 -0.085 0.000 1.176 48 A CA -0.095 51.900 52.037 -0.071 0.000 0.834 48 A CB -0.388 18.555 19.000 -0.096 0.000 0.868 48 A HN 0.454 nan 8.150 nan 0.000 0.488 49 K N -1.063 119.270 120.400 -0.112 0.000 3.156 49 K HA -0.188 4.132 4.320 0.000 0.000 0.266 49 K C -0.041 176.419 176.600 -0.233 0.000 0.966 49 K CA 0.432 56.685 56.287 -0.057 0.000 0.719 49 K CB -2.029 30.551 32.500 0.133 0.000 1.333 49 K HN 0.805 nan 8.250 nan 0.000 0.468 50 A N 0.954 123.402 122.820 -0.621 0.000 2.498 50 A HA 0.615 4.936 4.320 0.000 0.000 0.298 50 A C -0.555 176.700 177.584 -0.548 0.000 1.075 50 A CA -0.845 50.959 52.037 -0.388 0.000 0.714 50 A CB 1.383 20.271 19.000 -0.186 0.000 1.299 50 A HN 0.331 nan 8.150 nan 0.000 0.407 51 R N 0.971 121.374 120.500 -0.163 0.000 2.347 51 R HA 0.256 4.596 4.340 0.000 0.000 0.304 51 R C 0.214 176.485 176.300 -0.049 0.000 1.072 51 R CA -0.011 56.078 56.100 -0.018 0.000 0.980 51 R CB 0.468 30.821 30.300 0.087 0.000 0.986 51 R HN 0.784 nan 8.270 nan 0.000 0.448 52 K N 3.210 123.589 120.400 -0.035 0.000 2.242 52 K HA 0.021 4.341 4.320 0.000 0.000 0.200 52 K C 0.413 177.007 176.600 -0.010 0.000 1.050 52 K CA 0.003 56.274 56.287 -0.025 0.000 0.981 52 K CB 0.079 32.567 32.500 -0.020 0.000 0.795 52 K HN 0.362 nan 8.250 nan 0.000 0.477 53 L N 2.526 123.748 121.223 -0.001 0.000 2.578 53 L HA -0.020 4.320 4.340 0.000 0.000 0.279 53 L C -0.388 176.469 176.870 -0.022 0.000 1.227 53 L CA 0.613 55.438 54.840 -0.025 0.000 0.900 53 L CB 0.188 42.221 42.059 -0.043 0.000 1.144 53 L HN 0.009 nan 8.230 nan 0.000 0.496 54 L N 5.583 126.788 121.223 -0.030 0.000 2.375 54 L HA 0.194 4.535 4.340 0.000 0.000 0.271 54 L C 1.375 178.229 176.870 -0.026 0.000 1.107 54 L CA -0.825 54.003 54.840 -0.021 0.000 0.806 54 L CB 1.318 43.365 42.059 -0.020 0.000 1.146 54 L HN 0.517 nan 8.230 nan 0.000 0.447 55 V N 1.439 121.344 119.914 -0.013 0.000 2.380 55 V HA -0.279 3.841 4.120 0.000 0.000 0.251 55 V C 2.046 178.127 176.094 -0.023 0.000 1.063 55 V CA 1.884 64.176 62.300 -0.014 0.000 1.055 55 V CB -0.627 31.196 31.823 -0.001 0.000 0.657 55 V HN 0.797 nan 8.190 nan 0.000 0.455 56 E N 0.473 120.661 120.200 -0.020 0.000 2.265 56 E HA -0.124 4.226 4.350 0.000 0.000 0.196 56 E C 2.080 178.660 176.600 -0.033 0.000 0.996 56 E CA 1.241 57.629 56.400 -0.021 0.000 0.832 56 E CB -0.437 29.254 29.700 -0.015 0.000 0.756 56 E HN 0.642 nan 8.360 nan 0.000 0.491 57 A N 0.078 122.870 122.820 -0.047 0.000 2.169 57 A HA 0.090 4.410 4.320 0.000 0.000 0.212 57 A C 0.753 178.279 177.584 -0.096 0.000 1.153 57 A CA -0.076 51.918 52.037 -0.071 0.000 0.756 57 A CB 0.038 18.984 19.000 -0.091 0.000 0.813 57 A HN 0.196 nan 8.150 nan 0.000 0.471 58 L N 1.056 122.228 121.223 -0.084 0.000 2.257 58 L HA 0.394 4.735 4.340 0.000 0.000 0.290 58 L C -0.671 176.155 176.870 -0.075 0.000 1.044 58 L CA -0.682 54.096 54.840 -0.104 0.000 0.810 58 L CB 0.922 42.931 42.059 -0.084 0.000 1.193 58 L HN 0.172 nan 8.230 nan 0.000 0.425 59 D N 3.434 123.783 120.400 -0.084 0.000 2.336 59 D HA 0.037 4.677 4.640 0.000 0.000 0.249 59 D C 1.198 177.478 176.300 -0.034 0.000 1.213 59 D CA -0.013 53.962 54.000 -0.043 0.000 0.870 59 D CB 1.200 41.987 40.800 -0.023 0.000 1.076 59 D HN 0.418 nan 8.370 nan 0.000 0.483 60 V N 1.830 121.731 119.914 -0.023 0.000 2.913 60 V HA -0.074 4.046 4.120 0.000 0.000 0.260 60 V C 0.807 176.889 176.094 -0.020 0.000 1.098 60 V CA 1.284 63.572 62.300 -0.020 0.000 1.121 60 V CB -0.872 30.939 31.823 -0.019 0.000 0.714 60 V HN 0.451 nan 8.190 nan 0.000 0.487 61 N N 0.278 118.975 118.700 -0.004 0.000 2.268 61 N HA 0.369 5.109 4.740 0.000 0.000 0.204 61 N C 0.394 175.987 175.510 0.139 0.000 1.124 61 N CA -0.142 52.912 53.050 0.006 0.000 0.838 61 N CB 0.343 38.839 38.487 0.016 0.000 0.994 61 N HN 0.562 nan 8.380 nan 0.000 0.489 62 I N 1.059 121.707 120.570 0.129 0.000 2.752 62 I HA 0.087 4.258 4.170 0.000 0.000 0.287 62 I C 0.599 176.937 176.117 0.368 0.000 1.188 62 I CA 0.130 61.546 61.300 0.194 0.000 1.427 62 I CB 0.438 38.467 38.000 0.049 0.000 1.365 62 I HN 0.070 nan 8.210 nan 0.000 0.585 63 G N 6.790 115.794 108.800 0.341 0.000 2.537 63 G HA2 0.560 4.520 3.960 0.000 0.000 0.308 63 G HA3 0.560 4.520 3.960 0.000 0.000 0.308 63 G C -0.884 174.231 174.900 0.359 0.000 1.237 63 G CA -0.861 44.399 45.100 0.266 0.000 0.968 63 G HN 0.601 nan 8.290 nan 0.000 0.481 64 I N 0.889 121.584 120.570 0.209 0.000 2.533 64 I HA 0.081 4.251 4.170 0.000 0.000 0.284 64 I C 1.619 177.728 176.117 -0.014 0.000 1.109 64 I CA -0.007 61.280 61.300 -0.021 0.000 1.412 64 I CB 1.624 39.550 38.000 -0.123 0.000 1.396 64 I HN 0.700 nan 8.210 nan 0.000 0.543 65 K N 4.714 125.097 120.400 -0.029 0.000 2.098 65 K HA 0.144 4.464 4.320 0.000 0.000 0.203 65 K C 0.664 177.246 176.600 -0.031 0.000 1.051 65 K CA 0.659 56.949 56.287 0.005 0.000 0.957 65 K CB 0.285 32.818 32.500 0.054 0.000 0.738 65 K HN 0.834 nan 8.250 nan 0.000 0.447 66 G N 0.447 109.201 108.800 -0.076 0.000 2.718 66 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 66 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 66 G C -2.217 172.647 174.900 -0.059 0.000 1.421 66 G CA -0.700 44.374 45.100 -0.044 0.000 0.902 66 G HN 0.145 nan 8.290 nan 0.000 0.501 67 L N 1.660 122.885 121.223 0.003 0.000 2.493 67 L HA 0.812 5.152 4.340 0.000 0.000 0.265 67 L C -0.947 176.003 176.870 0.134 0.000 0.954 67 L CA -1.076 53.797 54.840 0.055 0.000 0.844 67 L CB 1.908 43.989 42.059 0.037 0.000 1.302 67 L HN 0.733 nan 8.230 nan 0.000 0.405 68 I N 0.859 121.550 120.570 0.202 0.000 3.108 68 I HA 0.787 4.957 4.170 0.000 0.000 0.312 68 I C -1.387 174.988 176.117 0.430 0.000 1.095 68 I CA -0.761 60.666 61.300 0.211 0.000 1.000 68 I CB 2.356 40.376 38.000 0.033 0.000 1.229 68 I HN 0.681 nan 8.210 nan 0.000 0.454 69 F N 0.775 120.847 119.950 0.202 0.000 2.686 69 F HA 0.813 5.340 4.527 0.000 0.000 0.311 69 F C -1.758 174.175 175.800 0.222 0.000 1.128 69 F CA -0.697 57.451 58.000 0.247 0.000 0.946 69 F CB 1.203 40.259 39.000 0.094 0.000 1.336 69 F HN 0.725 nan 8.300 nan 0.000 0.457 70 D N -0.537 120.085 120.400 0.370 0.000 2.758 70 D HA 0.414 5.054 4.640 0.000 0.000 0.279 70 D C 0.358 176.880 176.300 0.370 0.000 1.111 70 D CA -0.890 53.252 54.000 0.237 0.000 1.109 70 D CB 0.961 41.876 40.800 0.191 0.000 1.428 70 D HN 0.567 nan 8.370 nan 0.000 0.586 71 R N -1.019 119.652 120.500 0.285 0.000 2.193 71 R HA 0.030 4.370 4.340 0.000 0.000 0.229 71 R C 0.818 177.275 176.300 0.261 0.000 1.110 71 R CA 0.867 57.149 56.100 0.304 0.000 0.988 71 R CB -0.001 30.435 30.300 0.227 0.000 0.871 71 R HN 0.214 nan 8.270 nan 0.000 0.458 72 K N -0.284 120.242 120.400 0.211 0.000 2.402 72 K HA 0.241 4.561 4.320 0.000 0.000 0.203 72 K C -0.033 176.635 176.600 0.112 0.000 1.077 72 K CA 0.374 56.761 56.287 0.166 0.000 1.051 72 K CB 1.159 33.735 32.500 0.127 0.000 0.907 72 K HN 0.024 nan 8.250 nan 0.000 0.554 73 K N 0.027 120.475 120.400 0.081 0.000 2.556 73 K HA 0.378 4.699 4.320 0.000 0.000 0.274 73 K C -1.530 174.968 176.600 -0.171 0.000 0.966 73 K CA -0.695 55.509 56.287 -0.137 0.000 0.865 73 K CB 3.020 35.260 32.500 -0.433 0.000 1.444 73 K HN -0.224 nan 8.250 nan 0.000 0.433 74 V N 2.347 122.099 119.914 -0.271 0.000 2.628 74 V HA 0.564 4.684 4.120 0.000 0.000 0.306 74 V C -1.839 174.037 176.094 -0.362 0.000 1.045 74 V CA -0.495 61.730 62.300 -0.125 0.000 0.905 74 V CB 1.156 32.997 31.823 0.029 0.000 0.997 74 V HN 0.622 nan 8.190 nan 0.000 0.436 75 Y N 5.958 126.295 120.300 0.061 0.000 2.326 75 Y HA 0.661 5.211 4.550 0.000 0.000 0.329 75 Y C -0.010 175.872 175.900 -0.031 0.000 0.973 75 Y CA -0.587 57.502 58.100 -0.019 0.000 1.162 75 Y CB 1.637 40.162 38.460 0.109 0.000 1.147 75 Y HN 0.397 nan 8.280 nan 0.000 0.456 76 I N 3.241 123.760 120.570 -0.083 0.000 2.509 76 I HA 0.412 4.582 4.170 0.000 0.000 0.293 76 I C -0.388 175.558 176.117 -0.286 0.000 1.020 76 I CA -0.775 60.385 61.300 -0.234 0.000 1.088 76 I CB 2.426 40.178 38.000 -0.414 0.000 1.267 76 I HN 0.620 nan 8.210 nan 0.000 0.430 77 T N 0.754 115.174 114.554 -0.223 0.000 2.867 77 T HA 0.529 4.879 4.350 0.000 0.000 0.282 77 T C -0.916 173.608 174.700 -0.292 0.000 1.000 77 T CA -0.613 61.415 62.100 -0.121 0.000 1.042 77 T CB 0.919 69.807 68.868 0.033 0.000 0.973 77 T HN 0.396 nan 8.240 nan 0.000 0.465 78 W N 1.748 123.145 121.300 0.161 0.000 2.578 78 W HA 0.420 5.080 4.660 0.000 0.000 0.353 78 W C -1.738 174.850 176.519 0.115 0.000 1.088 78 W CA -2.576 54.855 57.345 0.143 0.000 1.235 78 W CB 0.925 30.490 29.460 0.174 0.000 1.362 78 W HN 0.457 nan 8.180 nan 0.000 0.592 79 P HA -0.220 nan 4.420 nan 0.000 0.217 79 P C 0.860 178.272 177.300 0.188 0.000 1.148 79 P CA 1.852 65.084 63.100 0.221 0.000 0.828 79 P CB 0.115 31.930 31.700 0.192 0.000 0.783 80 D N -1.194 119.336 120.400 0.216 0.000 2.319 80 D HA -0.064 4.576 4.640 0.000 0.000 0.230 80 D C 0.386 176.800 176.300 0.189 0.000 1.094 80 D CA 0.012 54.112 54.000 0.167 0.000 0.856 80 D CB -0.815 40.063 40.800 0.130 0.000 0.915 80 D HN 0.182 nan 8.370 nan 0.000 0.517 81 E N -1.649 118.684 120.200 0.222 0.000 4.028 81 E HA -0.273 4.077 4.350 0.000 0.000 0.343 81 E C -0.256 176.497 176.600 0.254 0.000 0.700 81 E CA 0.472 56.989 56.400 0.194 0.000 1.288 81 E CB -2.135 27.636 29.700 0.119 0.000 1.677 81 E HN 0.583 nan 8.360 nan 0.000 0.424 82 H N -0.411 118.819 119.070 0.267 0.000 2.852 82 H HA 0.273 4.829 4.556 0.000 0.000 0.362 82 H C -0.717 174.886 175.328 0.459 0.000 1.122 82 H CA 0.831 57.071 56.048 0.320 0.000 1.419 82 H CB 0.416 30.345 29.762 0.277 0.000 1.401 82 H HN 0.179 nan 8.280 nan 0.000 0.609 83 Y N 2.125 122.292 120.300 -0.222 0.000 2.406 83 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 83 Y C -1.402 174.441 175.900 -0.096 0.000 0.975 83 Y CA -0.642 57.402 58.100 -0.093 0.000 1.056 83 Y CB 1.496 39.879 38.460 -0.129 0.000 1.210 83 Y HN 0.655 nan 8.280 nan 0.000 0.448 84 S N 4.710 119.980 115.700 -0.717 0.000 2.548 84 S HA 0.539 5.009 4.470 0.000 0.000 0.286 84 S C -1.490 172.504 174.600 -1.009 0.000 1.098 84 S CA -1.073 56.709 58.200 -0.697 0.000 0.930 84 S CB 1.964 65.048 63.200 -0.193 0.000 1.070 84 S HN 0.649 nan 8.310 nan 0.000 0.480 85 E N 1.081 120.674 120.200 -1.012 0.000 2.210 85 E HA 0.521 4.871 4.350 0.000 0.000 0.266 85 E C -1.575 174.407 176.600 -1.030 0.000 0.883 85 E CA -0.443 55.456 56.400 -0.835 0.000 0.761 85 E CB 1.545 30.928 29.700 -0.529 0.000 1.156 85 E HN 0.425 nan 8.360 nan 0.000 0.412 86 F N 1.108 120.807 119.950 -0.418 0.000 2.520 86 F HA 0.279 4.806 4.527 0.000 0.000 0.322 86 F C 0.453 176.091 175.800 -0.270 0.000 1.103 86 F CA -0.955 56.813 58.000 -0.387 0.000 0.926 86 F CB 1.592 40.440 39.000 -0.253 0.000 1.154 86 F HN 0.166 nan 8.300 nan 0.000 0.453 87 Q N 1.465 121.241 119.800 -0.040 0.000 2.288 87 Q HA 0.444 4.784 4.340 0.000 0.000 0.254 87 Q C 0.830 176.963 176.000 0.222 0.000 0.932 87 Q CA -0.195 55.637 55.803 0.049 0.000 0.902 87 Q CB 1.872 30.629 28.738 0.032 0.000 1.203 87 Q HN 0.934 nan 8.270 nan 0.000 0.415 88 A N 3.328 126.277 122.820 0.216 0.000 1.883 88 A HA -0.270 4.051 4.320 0.000 0.000 0.217 88 A C 1.553 179.353 177.584 0.359 0.000 1.186 88 A CA 2.236 54.484 52.037 0.353 0.000 0.624 88 A CB -0.491 18.736 19.000 0.379 0.000 0.822 88 A HN 0.941 nan 8.150 nan 0.000 0.444 89 D N -1.785 118.758 120.400 0.239 0.000 2.117 89 D HA -0.234 4.406 4.640 0.000 0.000 0.198 89 D C 1.799 178.218 176.300 0.199 0.000 0.982 89 D CA 1.329 55.421 54.000 0.153 0.000 0.828 89 D CB -0.987 39.877 40.800 0.107 0.000 0.967 89 D HN 0.681 nan 8.370 nan 0.000 0.464 90 W N 1.261 122.601 121.300 0.066 0.000 2.335 90 W HA -0.085 4.575 4.660 0.000 0.000 0.311 90 W C 2.148 178.741 176.519 0.123 0.000 1.213 90 W CA 1.528 58.918 57.345 0.075 0.000 1.274 90 W CB -0.278 29.221 29.460 0.064 0.000 1.148 90 W HN -0.066 nan 8.180 nan 0.000 0.498 91 L N 0.637 122.159 121.223 0.499 0.000 2.012 91 L HA -0.257 4.083 4.340 0.000 0.000 0.210 91 L C 2.525 179.580 176.870 0.308 0.000 1.073 91 L CA 1.895 56.910 54.840 0.291 0.000 0.748 91 L CB -1.100 41.060 42.059 0.167 0.000 0.891 91 L HN -0.086 nan 8.230 nan 0.000 0.431 92 K N 0.875 121.424 120.400 0.249 0.000 2.032 92 K HA -0.245 4.075 4.320 0.000 0.000 0.209 92 K C 2.100 178.649 176.600 -0.085 0.000 1.048 92 K CA 1.661 57.915 56.287 -0.054 0.000 0.927 92 K CB -0.189 32.030 32.500 -0.470 0.000 0.712 92 K HN 0.054 nan 8.250 nan 0.000 0.441 93 K N 0.005 120.347 120.400 -0.097 0.000 2.152 93 K HA -0.116 4.204 4.320 0.000 0.000 0.206 93 K C 1.390 177.869 176.600 -0.200 0.000 1.048 93 K CA 1.447 57.642 56.287 -0.152 0.000 0.933 93 K CB 0.040 32.448 32.500 -0.155 0.000 0.721 93 K HN 0.074 nan 8.250 nan 0.000 0.447 94 R N -0.077 120.295 120.500 -0.213 0.000 2.359 94 R HA 0.108 4.448 4.340 0.000 0.000 0.231 94 R C 0.117 176.142 176.300 -0.459 0.000 0.913 94 R CA -0.346 55.543 56.100 -0.352 0.000 1.075 94 R CB 0.028 30.106 30.300 -0.371 0.000 1.087 94 R HN 0.191 nan 8.270 nan 0.000 0.515 95 C N 1.023 120.201 119.300 -0.203 0.000 2.538 95 C HA -0.063 4.397 4.460 0.000 0.000 0.408 95 C C 1.445 176.163 174.990 -0.453 0.000 1.421 95 C CA -0.194 58.676 59.018 -0.248 0.000 1.642 95 C CB -0.679 27.013 27.740 -0.080 0.000 2.553 95 C HN 0.533 nan 8.230 nan 0.000 0.604 96 F N 3.851 123.564 119.950 -0.396 0.000 2.802 96 F HA 0.068 4.595 4.527 0.000 0.000 0.300 96 F C 2.011 177.678 175.800 -0.221 0.000 1.168 96 F CA 0.760 58.563 58.000 -0.328 0.000 1.433 96 F CB -0.522 38.241 39.000 -0.396 0.000 1.115 96 F HN 0.760 nan 8.300 nan 0.000 0.582 97 S N -0.024 115.631 115.700 -0.076 0.000 2.563 97 S HA -0.047 4.423 4.470 0.000 0.000 0.284 97 S C 1.403 175.964 174.600 -0.066 0.000 1.331 97 S CA -0.642 57.521 58.200 -0.060 0.000 1.047 97 S CB 1.090 64.254 63.200 -0.060 0.000 0.859 97 S HN 0.225 nan 8.310 nan 0.000 0.514 98 K N 1.770 122.141 120.400 -0.049 0.000 2.032 98 K HA -0.171 4.149 4.320 0.000 0.000 0.209 98 K C 2.292 178.857 176.600 -0.058 0.000 1.048 98 K CA 2.063 58.322 56.287 -0.047 0.000 0.927 98 K CB -0.571 31.906 32.500 -0.037 0.000 0.712 98 K HN 0.809 nan 8.250 nan 0.000 0.441 99 Q N -0.852 118.913 119.800 -0.058 0.000 2.084 99 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 99 Q C 2.064 178.015 176.000 -0.081 0.000 0.978 99 Q CA 1.603 57.368 55.803 -0.063 0.000 0.844 99 Q CB -0.216 28.487 28.738 -0.058 0.000 0.898 99 Q HN 0.465 nan 8.270 nan 0.000 0.426 100 A N 1.080 123.841 122.820 -0.098 0.000 1.873 100 A HA -0.175 4.145 4.320 0.000 0.000 0.215 100 A C 1.979 179.481 177.584 -0.137 0.000 1.186 100 A CA 1.173 53.135 52.037 -0.126 0.000 0.616 100 A CB -0.365 18.547 19.000 -0.147 0.000 0.823 100 A HN 0.210 nan 8.150 nan 0.000 0.442 101 R N -0.495 119.921 120.500 -0.140 0.000 2.081 101 R HA -0.090 4.250 4.340 0.000 0.000 0.235 101 R C 2.438 178.688 176.300 -0.084 0.000 1.131 101 R CA 1.234 57.253 56.100 -0.135 0.000 0.960 101 R CB -0.443 29.784 30.300 -0.122 0.000 0.856 101 R HN 0.514 nan 8.270 nan 0.000 0.436 102 A N 1.397 124.177 122.820 -0.068 0.000 1.930 102 A HA -0.179 4.141 4.320 0.000 0.000 0.217 102 A C 2.065 179.617 177.584 -0.053 0.000 1.175 102 A CA 1.310 53.319 52.037 -0.047 0.000 0.627 102 A CB -0.316 18.657 19.000 -0.045 0.000 0.815 102 A HN 0.219 nan 8.150 nan 0.000 0.443 103 K N -0.746 119.610 120.400 -0.073 0.000 2.009 103 K HA -0.176 4.144 4.320 0.000 0.000 0.210 103 K C 1.898 178.441 176.600 -0.095 0.000 1.049 103 K CA 1.694 57.930 56.287 -0.085 0.000 0.929 103 K CB -0.316 32.127 32.500 -0.096 0.000 0.714 103 K HN 0.310 nan 8.250 nan 0.000 0.440 104 L N 1.592 122.755 121.223 -0.101 0.000 2.046 104 L HA -0.196 4.144 4.340 0.000 0.000 0.208 104 L C 2.274 179.097 176.870 -0.079 0.000 1.077 104 L CA 1.731 56.506 54.840 -0.108 0.000 0.747 104 L CB -0.630 41.355 42.059 -0.124 0.000 0.896 104 L HN 0.286 nan 8.230 nan 0.000 0.432 105 Q N -0.323 119.465 119.800 -0.019 0.000 2.096 105 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 105 Q C 2.364 178.417 176.000 0.088 0.000 0.982 105 Q CA 1.588 57.450 55.803 0.098 0.000 0.850 105 Q CB -0.356 28.461 28.738 0.132 0.000 0.901 105 Q HN 0.568 nan 8.270 nan 0.000 0.422 106 R N 0.601 121.098 120.500 -0.005 0.000 2.081 106 R HA -0.136 4.204 4.340 0.000 0.000 0.235 106 R C 2.174 178.364 176.300 -0.183 0.000 1.131 106 R CA 1.268 57.338 56.100 -0.051 0.000 0.960 106 R CB -0.136 30.118 30.300 -0.077 0.000 0.856 106 R HN 0.407 nan 8.270 nan 0.000 0.436 107 E N 0.537 120.607 120.200 -0.217 0.000 2.110 107 E HA -0.150 4.200 4.350 0.000 0.000 0.193 107 E C 2.032 178.421 176.600 -0.353 0.000 0.988 107 E CA 0.938 57.140 56.400 -0.330 0.000 0.804 107 E CB -0.001 29.566 29.700 -0.221 0.000 0.745 107 E HN 0.294 nan 8.360 nan 0.000 0.458 108 L N -0.794 120.265 121.223 -0.274 0.000 2.072 108 L HA -0.070 4.270 4.340 0.000 0.000 0.205 108 L C 1.441 178.076 176.870 -0.393 0.000 1.079 108 L CA 0.893 55.477 54.840 -0.427 0.000 0.752 108 L CB 0.010 41.635 42.059 -0.723 0.000 0.906 108 L HN 0.131 nan 8.230 nan 0.000 0.436 109 F N -2.332 117.686 119.950 0.114 0.000 2.706 109 F HA 0.282 4.809 4.527 0.000 0.000 0.313 109 F C 0.135 176.108 175.800 0.288 0.000 1.096 109 F CA -1.043 57.070 58.000 0.188 0.000 1.219 109 F CB -0.022 39.020 39.000 0.070 0.000 1.051 109 F HN -0.200 nan 8.300 nan 0.000 0.568 110 F N 0.953 120.959 119.950 0.092 0.000 2.773 110 F HA -0.214 4.313 4.527 0.000 0.000 0.251 110 F C -1.628 174.194 175.800 0.036 0.000 1.020 110 F CA -0.573 57.455 58.000 0.046 0.000 0.924 110 F CB -1.162 37.854 39.000 0.026 0.000 0.919 110 F HN -0.005 nan 8.300 nan 0.000 0.846 111 P HA -0.137 nan 4.420 nan 0.000 0.233 111 P C 0.490 177.838 177.300 0.081 0.000 1.167 111 P CA 0.677 63.837 63.100 0.101 0.000 0.770 111 P CB 0.191 31.928 31.700 0.062 0.000 0.837 112 E N 0.140 120.388 120.200 0.080 0.000 2.529 112 E HA 0.008 4.358 4.350 0.000 0.000 0.259 112 E C -1.027 175.622 176.600 0.082 0.000 0.966 112 E CA 0.026 56.461 56.400 0.058 0.000 0.937 112 E CB 0.152 29.883 29.700 0.053 0.000 0.923 112 E HN 0.066 nan 8.360 nan 0.000 0.468 113 C N 4.863 124.205 119.300 0.070 0.000 2.481 113 C HA 0.333 4.793 4.460 0.000 0.000 0.324 113 C C -1.060 173.996 174.990 0.110 0.000 1.170 113 C CA -0.476 58.622 59.018 0.133 0.000 1.361 113 C CB 1.212 29.068 27.740 0.193 0.000 1.977 113 C HN 0.799 nan 8.230 nan 0.000 0.459 114 Q N 4.685 124.601 119.800 0.193 0.000 2.394 114 Q HA 0.396 4.736 4.340 0.000 0.000 0.259 114 Q C -1.201 175.023 176.000 0.374 0.000 1.021 114 Q CA -0.451 55.472 55.803 0.201 0.000 0.805 114 Q CB 1.469 30.309 28.738 0.170 0.000 1.226 114 Q HN 0.664 nan 8.270 nan 0.000 0.476 115 Y N 2.799 123.155 120.300 0.093 0.000 2.326 115 Y HA 0.239 4.789 4.550 0.000 0.000 0.333 115 Y C 0.277 176.227 175.900 0.083 0.000 1.240 115 Y CA -1.043 57.051 58.100 -0.011 0.000 1.365 115 Y CB 0.518 38.958 38.460 -0.034 0.000 1.289 115 Y HN 0.543 nan 8.280 nan 0.000 0.548 116 W N 0.131 121.510 121.300 0.132 0.000 3.137 116 W HA 0.691 5.351 4.660 0.000 0.000 0.324 116 W C -0.800 175.731 176.519 0.020 0.000 1.253 116 W CA -1.213 56.162 57.345 0.050 0.000 1.183 116 W CB 1.038 30.491 29.460 -0.012 0.000 1.424 116 W HN 0.708 nan 8.180 nan 0.000 0.566 117 G N 0.286 109.329 108.800 0.405 0.000 3.264 117 G HA2 0.317 4.277 3.960 0.000 0.000 0.168 117 G HA3 0.317 4.277 3.960 0.000 0.000 0.168 117 G C 0.665 175.829 174.900 0.440 0.000 1.145 117 G CA 0.165 45.459 45.100 0.323 0.000 0.855 117 G HN 0.700 nan 8.290 nan 0.000 0.629 118 S N 0.239 116.124 115.700 0.308 0.000 2.469 118 S HA -0.124 4.347 4.470 0.000 0.000 0.238 118 S C 1.664 176.447 174.600 0.305 0.000 0.998 118 S CA 1.910 60.307 58.200 0.329 0.000 0.957 118 S CB -0.199 63.133 63.200 0.219 0.000 0.764 118 S HN 0.650 nan 8.310 nan 0.000 0.514 119 E N 1.422 121.753 120.200 0.218 0.000 2.511 119 E HA 0.026 4.376 4.350 0.000 0.000 0.196 119 E C 0.625 177.265 176.600 0.066 0.000 1.066 119 E CA -0.326 56.161 56.400 0.146 0.000 0.871 119 E CB -0.831 28.936 29.700 0.112 0.000 0.863 119 E HN 0.543 nan 8.360 nan 0.000 0.520 120 L N 2.989 124.205 121.223 -0.012 0.000 2.678 120 L HA -0.116 4.224 4.340 0.000 0.000 0.285 120 L C -0.197 176.412 176.870 -0.436 0.000 1.233 120 L CA 0.747 55.345 54.840 -0.404 0.000 0.920 120 L CB 0.288 41.733 42.059 -1.024 0.000 1.176 120 L HN -0.027 nan 8.230 nan 0.000 0.495 121 Q N 5.550 125.138 119.800 -0.353 0.000 2.421 121 Q HA 0.223 4.563 4.340 0.000 0.000 0.242 121 Q C -0.617 175.140 176.000 -0.405 0.000 1.024 121 Q CA -0.847 54.795 55.803 -0.269 0.000 0.891 121 Q CB 1.163 29.815 28.738 -0.144 0.000 1.222 121 Q HN 0.603 nan 8.270 nan 0.000 0.483 122 L N 5.839 126.761 121.223 -0.501 0.000 2.562 122 L HA 0.130 4.471 4.340 0.000 0.000 0.271 122 L C -2.249 174.438 176.870 -0.304 0.000 1.167 122 L CA -0.873 53.639 54.840 -0.546 0.000 0.917 122 L CB 0.058 41.808 42.059 -0.516 0.000 1.187 122 L HN 0.282 nan 8.230 nan 0.000 0.482 123 P HA 0.221 nan 4.420 nan 0.000 0.268 123 P C -1.208 176.037 177.300 -0.093 0.000 1.204 123 P CA -0.028 62.987 63.100 -0.141 0.000 0.768 123 P CB 0.671 32.309 31.700 -0.104 0.000 0.842 124 T N 3.401 117.923 114.554 -0.053 0.000 2.921 124 T HA 0.621 4.971 4.350 0.000 0.000 0.297 124 T C -0.475 174.227 174.700 0.003 0.000 1.013 124 T CA -0.437 61.645 62.100 -0.028 0.000 0.990 124 T CB 0.665 69.512 68.868 -0.035 0.000 1.023 124 T HN 0.131 nan 8.240 nan 0.000 0.447 125 L N 1.459 122.688 121.223 0.010 0.000 2.359 125 L HA 0.594 4.934 4.340 0.000 0.000 0.256 125 L C -0.605 176.268 176.870 0.004 0.000 1.026 125 L CA -1.202 53.657 54.840 0.031 0.000 0.828 125 L CB 2.199 44.288 42.059 0.051 0.000 1.406 125 L HN 0.567 nan 8.230 nan 0.000 0.413 126 D N -0.565 119.844 120.400 0.014 0.000 2.308 126 D HA 0.103 4.743 4.640 0.000 0.000 0.251 126 D C 0.602 176.874 176.300 -0.047 0.000 1.127 126 D CA -0.053 53.943 54.000 -0.006 0.000 0.876 126 D CB 0.934 41.723 40.800 -0.018 0.000 1.176 126 D HN 0.343 nan 8.370 nan 0.000 0.446 127 F N 3.140 122.983 119.950 -0.179 0.000 2.046 127 F HA -0.184 4.344 4.527 0.000 0.000 0.297 127 F C 1.983 177.642 175.800 -0.235 0.000 1.123 127 F CA 1.525 59.377 58.000 -0.247 0.000 1.199 127 F CB 0.113 38.978 39.000 -0.224 0.000 0.972 127 F HN 0.460 nan 8.300 nan 0.000 0.474 128 E N 0.331 120.518 120.200 -0.021 0.000 2.153 128 E HA -0.194 4.157 4.350 0.000 0.000 0.194 128 E C 1.908 178.367 176.600 -0.235 0.000 0.988 128 E CA 1.318 57.632 56.400 -0.144 0.000 0.811 128 E CB -0.593 29.091 29.700 -0.026 0.000 0.746 128 E HN 0.515 nan 8.360 nan 0.000 0.466 129 D N 0.300 120.589 120.400 -0.186 0.000 2.123 129 D HA -0.118 4.523 4.640 0.000 0.000 0.196 129 D C 2.082 178.281 176.300 -0.169 0.000 0.992 129 D CA 0.696 54.577 54.000 -0.199 0.000 0.833 129 D CB -0.172 40.365 40.800 -0.438 0.000 0.954 129 D HN 0.014 nan 8.370 nan 0.000 0.455 130 V N 0.869 120.650 119.914 -0.221 0.000 2.427 130 V HA -0.177 3.943 4.120 0.000 0.000 0.248 130 V C 2.566 178.498 176.094 -0.271 0.000 1.051 130 V CA 0.976 63.150 62.300 -0.210 0.000 1.048 130 V CB -0.326 31.209 31.823 -0.480 0.000 0.666 130 V HN 0.214 nan 8.190 nan 0.000 0.456 131 L N -0.237 120.726 121.223 -0.433 0.000 2.093 131 L HA -0.170 4.170 4.340 0.000 0.000 0.208 131 L C 2.885 179.585 176.870 -0.283 0.000 1.085 131 L CA 1.838 56.452 54.840 -0.376 0.000 0.755 131 L CB -0.602 41.184 42.059 -0.455 0.000 0.904 131 L HN 0.266 nan 8.230 nan 0.000 0.435 132 R N -0.966 119.312 120.500 -0.370 0.000 2.112 132 R HA -0.008 4.332 4.340 0.000 0.000 0.216 132 R C -0.069 175.934 176.300 -0.496 0.000 1.080 132 R CA 0.487 56.260 56.100 -0.545 0.000 0.996 132 R CB -0.285 29.458 30.300 -0.928 0.000 0.902 132 R HN 0.293 nan 8.270 nan 0.000 0.449 133 Y N 0.755 121.039 120.300 -0.026 0.000 2.341 133 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 133 Y C 0.689 176.655 175.900 0.110 0.000 0.965 133 Y CA -1.585 56.548 58.100 0.056 0.000 1.108 133 Y CB 1.941 40.473 38.460 0.120 0.000 1.180 133 Y HN 0.072 nan 8.280 nan 0.000 0.458 134 D N 1.024 121.571 120.400 0.245 0.000 2.178 134 D HA -0.142 4.498 4.640 0.000 0.000 0.201 134 D C 1.742 178.178 176.300 0.226 0.000 0.980 134 D CA 1.142 55.254 54.000 0.188 0.000 0.842 134 D CB 0.148 41.016 40.800 0.114 0.000 0.948 134 D HN 0.563 nan 8.370 nan 0.000 0.472 135 E N -0.218 120.117 120.200 0.225 0.000 2.085 135 E HA -0.165 4.185 4.350 0.000 0.000 0.194 135 E C 2.056 178.742 176.600 0.142 0.000 0.994 135 E CA 0.944 57.441 56.400 0.161 0.000 0.801 135 E CB -0.501 29.232 29.700 0.054 0.000 0.743 135 E HN 0.642 nan 8.360 nan 0.000 0.453 136 H N -0.705 118.469 119.070 0.174 0.000 2.363 136 H HA 0.176 4.732 4.556 0.000 0.000 0.301 136 H C 2.434 177.874 175.328 0.186 0.000 1.074 136 H CA 1.216 57.352 56.048 0.146 0.000 1.354 136 H CB -0.253 29.588 29.762 0.130 0.000 1.397 136 H HN 0.373 nan 8.280 nan 0.000 0.516 137 A N 1.011 124.028 122.820 0.328 0.000 1.972 137 A HA -0.220 4.100 4.320 0.000 0.000 0.219 137 A C 2.201 179.996 177.584 0.352 0.000 1.169 137 A CA 1.298 53.561 52.037 0.378 0.000 0.635 137 A CB -0.849 18.330 19.000 0.297 0.000 0.810 137 A HN 0.444 nan 8.150 nan 0.000 0.446 138 Y N 0.881 121.267 120.300 0.143 0.000 2.145 138 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 138 Y C 2.277 178.220 175.900 0.071 0.000 1.145 138 Y CA 2.296 60.440 58.100 0.073 0.000 1.148 138 Y CB -0.429 38.066 38.460 0.057 0.000 0.981 138 Y HN 0.265 nan 8.280 nan 0.000 0.507 139 K N -0.045 120.323 120.400 -0.053 0.000 2.063 139 K HA -0.242 4.078 4.320 0.000 0.000 0.208 139 K C 1.966 178.559 176.600 -0.012 0.000 1.048 139 K CA 1.906 58.109 56.287 -0.139 0.000 0.928 139 K CB -1.162 31.302 32.500 -0.060 0.000 0.713 139 K HN 0.524 nan 8.250 nan 0.000 0.442 140 W N 1.051 122.299 121.300 -0.086 0.000 2.332 140 W HA -0.176 4.484 4.660 0.000 0.000 0.321 140 W C 1.447 177.917 176.519 -0.083 0.000 1.219 140 W CA 1.895 59.202 57.345 -0.064 0.000 1.277 140 W CB -0.677 28.760 29.460 -0.038 0.000 1.161 140 W HN 0.095 nan 8.180 nan 0.000 0.476 141 L N 0.115 121.150 121.223 -0.313 0.000 2.156 141 L HA -0.148 4.192 4.340 0.000 0.000 0.208 141 L C 2.762 179.444 176.870 -0.313 0.000 1.095 141 L CA 1.401 55.923 54.840 -0.531 0.000 0.770 141 L CB -1.280 40.479 42.059 -0.501 0.000 0.914 141 L HN 0.014 nan 8.230 nan 0.000 0.439 142 S N -0.512 115.002 115.700 -0.310 0.000 2.368 142 S HA -0.186 4.284 4.470 0.000 0.000 0.225 142 S C 1.999 176.519 174.600 -0.132 0.000 1.030 142 S CA 2.116 60.151 58.200 -0.276 0.000 0.999 142 S CB -0.121 62.768 63.200 -0.518 0.000 0.844 142 S HN 0.422 nan 8.310 nan 0.000 0.459 143 T N 2.481 116.966 114.554 -0.116 0.000 2.812 143 T HA 0.013 4.363 4.350 0.000 0.000 0.264 143 T C 1.686 176.388 174.700 0.003 0.000 1.042 143 T CA 1.123 63.200 62.100 -0.038 0.000 1.140 143 T CB -0.439 68.419 68.868 -0.017 0.000 0.870 143 T HN 0.291 nan 8.240 nan 0.000 0.445 144 L N 1.689 122.893 121.223 -0.032 0.000 2.013 144 L HA -0.103 4.237 4.340 0.000 0.000 0.212 144 L C 2.254 179.219 176.870 0.158 0.000 1.073 144 L CA 1.945 56.797 54.840 0.019 0.000 0.753 144 L CB -0.582 41.371 42.059 -0.176 0.000 0.890 144 L HN 0.016 nan 8.230 nan 0.000 0.432 145 K N 0.004 120.481 120.400 0.129 0.000 2.026 145 K HA -0.218 4.102 4.320 0.000 0.000 0.208 145 K C 2.287 178.933 176.600 0.076 0.000 1.048 145 K CA 2.073 58.418 56.287 0.097 0.000 0.929 145 K CB -0.317 32.163 32.500 -0.034 0.000 0.713 145 K HN 0.415 nan 8.250 nan 0.000 0.439 146 K N -0.656 119.792 120.400 0.080 0.000 2.044 146 K HA -0.019 4.301 4.320 0.000 0.000 0.204 146 K C 1.663 178.358 176.600 0.157 0.000 1.049 146 K CA 1.317 57.667 56.287 0.105 0.000 0.945 146 K CB 0.151 32.699 32.500 0.079 0.000 0.724 146 K HN 0.023 nan 8.250 nan 0.000 0.440 147 V N -0.662 119.343 119.914 0.151 0.000 2.825 147 V HA 0.143 4.263 4.120 0.000 0.000 0.246 147 V C 1.476 177.772 176.094 0.336 0.000 1.068 147 V CA 1.154 63.587 62.300 0.221 0.000 1.088 147 V CB 0.332 32.194 31.823 0.064 0.000 0.733 147 V HN 0.715 nan 8.190 nan 0.000 0.468 148 G N 0.367 109.311 108.800 0.240 0.000 2.194 148 G HA2 -0.231 3.730 3.960 0.000 0.000 0.236 148 G HA3 -0.231 3.730 3.960 0.000 0.000 0.236 148 G C -0.071 174.988 174.900 0.265 0.000 0.987 148 G CA 0.232 45.496 45.100 0.272 0.000 0.635 148 G HN 0.504 nan 8.290 nan 0.000 0.520 149 I N -0.178 120.488 120.570 0.161 0.000 2.787 149 I HA 0.621 4.791 4.170 0.000 0.000 0.294 149 I C -1.363 174.776 176.117 0.038 0.000 1.365 149 I CA -1.079 60.293 61.300 0.119 0.000 1.029 149 I CB 2.172 40.186 38.000 0.024 0.000 1.313 149 I HN 0.034 nan 8.210 nan 0.000 0.431 150 V N 6.509 126.490 119.914 0.112 0.000 2.760 150 V HA 0.532 4.652 4.120 0.000 0.000 0.309 150 V C -0.475 175.682 176.094 0.105 0.000 1.077 150 V CA -0.680 61.685 62.300 0.108 0.000 0.910 150 V CB 2.011 34.005 31.823 0.285 0.000 1.008 150 V HN 0.751 nan 8.190 nan 0.000 0.424 151 R N 4.105 124.612 120.500 0.011 0.000 2.312 151 R HA 0.718 5.058 4.340 0.000 0.000 0.311 151 R C -1.505 174.802 176.300 0.010 0.000 1.004 151 R CA -0.537 55.569 56.100 0.011 0.000 0.902 151 R CB 0.926 31.192 30.300 -0.057 0.000 1.073 151 R HN 0.718 nan 8.270 nan 0.000 0.457 152 L N 4.333 125.565 121.223 0.016 0.000 2.313 152 L HA 0.420 4.760 4.340 0.000 0.000 0.283 152 L C 0.160 177.042 176.870 0.021 0.000 1.013 152 L CA -0.825 54.010 54.840 -0.008 0.000 0.816 152 L CB 1.944 43.976 42.059 -0.044 0.000 1.236 152 L HN 0.810 nan 8.230 nan 0.000 0.419 153 T N -1.889 112.676 114.554 0.017 0.000 2.952 153 T HA 0.636 4.986 4.350 0.000 0.000 0.286 153 T C 0.856 175.557 174.700 0.002 0.000 1.024 153 T CA -0.003 62.099 62.100 0.004 0.000 1.029 153 T CB 1.836 70.707 68.868 0.005 0.000 1.094 153 T HN 0.909 nan 8.240 nan 0.000 0.515 154 G N -0.043 108.735 108.800 -0.036 0.000 2.143 154 G HA2 0.086 4.046 3.960 0.000 0.000 0.248 154 G HA3 0.086 4.046 3.960 0.000 0.000 0.248 154 G C 0.369 175.190 174.900 -0.133 0.000 0.991 154 G CA 0.091 45.162 45.100 -0.048 0.000 0.689 154 G HN 1.390 nan 8.290 nan 0.000 0.522 155 A N -0.021 122.595 122.820 -0.341 0.000 2.310 155 A HA 0.806 5.126 4.320 0.000 0.000 0.260 155 A C 1.345 178.694 177.584 -0.392 0.000 1.112 155 A CA 0.945 52.508 52.037 -0.790 0.000 0.804 155 A CB 0.226 18.369 19.000 -1.428 0.000 1.081 155 A HN 2.051 nan 8.150 nan 0.000 0.499 156 S N -0.419 115.049 115.700 -0.386 0.000 2.626 156 S HA 0.246 4.716 4.470 0.000 0.000 0.257 156 S C 0.125 174.701 174.600 -0.039 0.000 1.288 156 S CA 0.288 58.391 58.200 -0.162 0.000 0.980 156 S CB 0.464 63.586 63.200 -0.130 0.000 0.975 156 S HN 0.767 nan 8.310 nan 0.000 0.577 157 D N -0.711 119.668 120.400 -0.034 0.000 2.615 157 D HA 0.296 4.936 4.640 0.000 0.000 0.236 157 D C -0.394 175.867 176.300 -0.065 0.000 1.233 157 D CA -0.480 53.489 54.000 -0.052 0.000 0.829 157 D CB -0.130 40.629 40.800 -0.069 0.000 1.024 157 D HN 0.165 nan 8.370 nan 0.000 0.490 158 K N 0.836 121.232 120.400 -0.006 0.000 2.385 158 K HA 0.507 4.827 4.320 0.000 0.000 0.248 158 K C -2.753 173.862 176.600 0.026 0.000 0.955 158 K CA -2.267 54.010 56.287 -0.017 0.000 0.816 158 K CB 1.442 33.933 32.500 -0.016 0.000 1.250 158 K HN -0.075 nan 8.250 nan 0.000 0.434 159 P HA 0.099 nan 4.420 nan 0.000 0.270 159 P C 0.623 177.929 177.300 0.011 0.000 1.227 159 P CA 0.541 63.647 63.100 0.010 0.000 0.788 159 P CB 0.409 32.123 31.700 0.024 0.000 0.926 160 G N -0.105 108.696 108.800 0.002 0.000 2.195 160 G HA2 -0.198 3.762 3.960 0.000 0.000 0.224 160 G HA3 -0.198 3.762 3.960 0.000 0.000 0.224 160 G C 1.008 175.888 174.900 -0.033 0.000 0.990 160 G CA -0.123 44.969 45.100 -0.013 0.000 0.639 160 G HN 0.480 nan 8.290 nan 0.000 0.514 161 E N 0.495 120.628 120.200 -0.112 0.000 2.051 161 E HA -0.023 4.328 4.350 0.000 0.000 0.189 161 E C 2.988 179.572 176.600 -0.026 0.000 0.979 161 E CA 1.697 57.985 56.400 -0.187 0.000 0.803 161 E CB -0.636 28.556 29.700 -0.847 0.000 0.761 161 E HN 1.011 nan 8.360 nan 0.000 0.451 162 V N -0.363 119.501 119.914 -0.083 0.000 2.490 162 V HA -0.166 3.954 4.120 0.000 0.000 0.250 162 V C 2.425 178.510 176.094 -0.015 0.000 1.061 162 V CA 2.130 64.406 62.300 -0.041 0.000 1.064 162 V CB -0.656 31.104 31.823 -0.107 0.000 0.670 162 V HN 0.097 nan 8.190 nan 0.000 0.461 163 S N 0.468 116.159 115.700 -0.015 0.000 2.382 163 S HA -0.233 4.237 4.470 0.000 0.000 0.228 163 S C 2.045 176.652 174.600 0.011 0.000 1.027 163 S CA 2.101 60.303 58.200 0.003 0.000 0.991 163 S CB -0.377 62.823 63.200 0.000 0.000 0.823 163 S HN 0.773 nan 8.310 nan 0.000 0.469 164 K N 0.577 120.987 120.400 0.016 0.000 2.057 164 K HA -0.020 4.300 4.320 0.000 0.000 0.207 164 K C 2.068 178.633 176.600 -0.058 0.000 1.049 164 K CA 1.473 57.753 56.287 -0.012 0.000 0.931 164 K CB -0.354 32.153 32.500 0.012 0.000 0.714 164 K HN 0.361 nan 8.250 nan 0.000 0.440 165 L N 0.195 121.388 121.223 -0.050 0.000 2.093 165 L HA -0.117 4.223 4.340 0.000 0.000 0.208 165 L C 2.566 179.482 176.870 0.077 0.000 1.085 165 L CA 1.276 56.092 54.840 -0.039 0.000 0.755 165 L CB -0.865 41.184 42.059 -0.017 0.000 0.904 165 L HN 0.367 nan 8.230 nan 0.000 0.435 166 G N -0.236 108.592 108.800 0.048 0.000 2.446 166 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 166 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 166 G C 1.829 176.755 174.900 0.045 0.000 1.168 166 G CA 1.150 46.278 45.100 0.046 0.000 0.771 166 G HN 0.200 nan 8.290 nan 0.000 0.551 167 K N 0.236 120.661 120.400 0.041 0.000 2.097 167 K HA -0.008 4.313 4.320 0.000 0.000 0.205 167 K C 2.660 179.276 176.600 0.026 0.000 1.050 167 K CA 1.503 57.814 56.287 0.040 0.000 0.938 167 K CB -0.367 32.147 32.500 0.023 0.000 0.718 167 K HN 0.359 nan 8.250 nan 0.000 0.442 168 R N 0.219 120.730 120.500 0.019 0.000 2.096 168 R HA 0.085 4.425 4.340 0.000 0.000 0.235 168 R C 2.320 178.658 176.300 0.064 0.000 1.127 168 R CA 2.276 58.400 56.100 0.040 0.000 0.968 168 R CB -0.430 29.895 30.300 0.041 0.000 0.861 168 R HN 0.466 nan 8.270 nan 0.000 0.440 169 M N -2.374 117.255 119.600 0.049 0.000 2.081 169 M HA 0.119 4.599 4.480 0.000 0.000 0.261 169 M C 1.561 177.797 176.300 -0.107 0.000 1.075 169 M CA 1.966 57.228 55.300 -0.062 0.000 1.133 169 M CB 0.036 32.554 32.600 -0.136 0.000 1.330 169 M HN 0.450 nan 8.290 nan 0.000 0.414 170 G N -1.112 107.627 108.800 -0.102 0.000 4.399 170 G HA2 0.098 4.058 3.960 0.000 0.000 0.159 170 G HA3 0.098 4.058 3.960 0.000 0.000 0.159 170 G C -0.615 174.338 174.900 0.089 0.000 1.458 170 G CA -0.124 44.930 45.100 -0.077 0.000 0.942 170 G HN 0.438 nan 8.290 nan 0.000 0.306 171 F N 0.221 120.188 119.950 0.029 0.000 2.693 171 F HA 0.815 5.342 4.527 0.000 0.000 0.309 171 F C -0.668 175.170 175.800 0.065 0.000 1.129 171 F CA -1.561 56.468 58.000 0.049 0.000 0.948 171 F CB 0.748 39.785 39.000 0.062 0.000 1.315 171 F HN 0.230 nan 8.300 nan 0.000 0.447 172 L N 1.464 122.877 121.223 0.316 0.000 2.456 172 L HA 0.290 4.631 4.340 0.000 0.000 0.257 172 L C -0.916 176.196 176.870 0.403 0.000 1.162 172 L CA -0.965 54.031 54.840 0.260 0.000 0.808 172 L CB 0.629 42.808 42.059 0.199 0.000 1.136 172 L HN 0.725 nan 8.230 nan 0.000 0.466 173 Y N 2.123 122.542 120.300 0.198 0.000 2.504 173 Y HA 0.333 4.884 4.550 0.000 0.000 0.339 173 Y C -0.314 175.675 175.900 0.148 0.000 0.974 173 Y CA -1.132 57.078 58.100 0.183 0.000 1.232 173 Y CB 0.834 39.383 38.460 0.148 0.000 1.108 173 Y HN 0.322 nan 8.280 nan 0.000 0.509 174 L N 7.085 128.215 121.223 -0.156 0.000 2.455 174 L HA 0.308 4.648 4.340 0.000 0.000 0.272 174 L C 0.245 176.763 176.870 -0.587 0.000 1.174 174 L CA 0.647 55.248 54.840 -0.397 0.000 0.869 174 L CB 0.226 41.958 42.059 -0.544 0.000 1.130 174 L HN 0.823 nan 8.230 nan 0.000 0.474 175 T N 0.773 115.094 114.554 -0.389 0.000 2.858 175 T HA 0.407 4.757 4.350 0.000 0.000 0.285 175 T C 0.938 175.427 174.700 -0.350 0.000 1.052 175 T CA -0.460 61.403 62.100 -0.394 0.000 1.009 175 T CB 0.339 69.233 68.868 0.043 0.000 1.241 175 T HN 0.286 nan 8.240 nan 0.000 0.542 176 F N -0.471 119.382 119.950 -0.161 0.000 2.408 176 F HA 0.110 4.637 4.527 0.000 0.000 0.300 176 F C 1.555 177.217 175.800 -0.230 0.000 1.090 176 F CA 0.847 58.696 58.000 -0.251 0.000 1.427 176 F CB -0.808 37.780 39.000 -0.686 0.000 1.070 176 F HN 0.544 nan 8.300 nan 0.000 0.549 177 Y N -0.139 120.305 120.300 0.240 0.000 2.490 177 Y HA 0.403 4.953 4.550 0.000 0.000 0.281 177 Y C 1.388 177.521 175.900 0.390 0.000 1.174 177 Y CA 0.240 58.502 58.100 0.271 0.000 1.295 177 Y CB -0.242 38.243 38.460 0.041 0.000 1.062 177 Y HN 0.023 nan 8.280 nan 0.000 0.522 178 G N -1.130 107.882 108.800 0.352 0.000 2.462 178 G HA2 -0.207 3.753 3.960 0.000 0.000 0.685 178 G HA3 -0.207 3.753 3.960 0.000 0.000 0.685 178 G C -0.203 174.768 174.900 0.118 0.000 1.295 178 G CA -0.424 44.830 45.100 0.257 0.000 0.941 178 G HN 0.278 nan 8.290 nan 0.000 0.554 179 H N 0.089 119.232 119.070 0.122 0.000 2.353 179 H HA 0.208 4.765 4.556 0.000 0.000 0.300 179 H C 2.043 177.409 175.328 0.063 0.000 1.090 179 H CA 2.638 58.733 56.048 0.078 0.000 1.327 179 H CB 0.066 29.868 29.762 0.066 0.000 1.383 179 H HN 0.876 nan 8.280 nan 0.000 0.508 180 T N -2.199 112.458 114.554 0.172 0.000 2.887 180 T HA 0.432 4.782 4.350 0.000 0.000 0.292 180 T C -1.370 173.371 174.700 0.068 0.000 1.087 180 T CA -1.093 60.939 62.100 -0.112 0.000 1.009 180 T CB 2.247 71.036 68.868 -0.131 0.000 1.203 180 T HN 0.418 nan 8.240 nan 0.000 0.518 181 W N -0.350 121.019 121.300 0.115 0.000 3.107 181 W HA 0.558 5.218 4.660 0.000 0.000 0.331 181 W C -1.349 175.249 176.519 0.131 0.000 1.204 181 W CA -1.143 56.295 57.345 0.155 0.000 1.184 181 W CB 1.148 30.756 29.460 0.246 0.000 1.421 181 W HN 0.464 nan 8.180 nan 0.000 0.544 182 Q N 2.002 122.012 119.800 0.350 0.000 2.372 182 Q HA 0.342 4.682 4.340 0.000 0.000 0.259 182 Q C -0.239 175.892 176.000 0.218 0.000 0.993 182 Q CA -0.854 55.094 55.803 0.243 0.000 0.854 182 Q CB 2.381 31.157 28.738 0.063 0.000 1.231 182 Q HN 0.349 nan 8.270 nan 0.000 0.462 183 V N 4.349 124.512 119.914 0.415 0.000 2.356 183 V HA 0.224 4.344 4.120 0.000 0.000 0.258 183 V C 0.053 176.321 176.094 0.290 0.000 1.065 183 V CA -0.022 62.556 62.300 0.464 0.000 0.935 183 V CB -0.216 31.889 31.823 0.470 0.000 1.061 183 V HN 0.659 nan 8.190 nan 0.000 0.484 184 Q N 2.022 121.943 119.800 0.201 0.000 2.590 184 Q HA 0.390 4.730 4.340 0.000 0.000 0.295 184 Q C -1.299 174.794 176.000 0.155 0.000 0.973 184 Q CA -1.081 54.797 55.803 0.125 0.000 0.768 184 Q CB 1.879 30.576 28.738 -0.069 0.000 1.479 184 Q HN 0.552 nan 8.270 nan 0.000 0.419 185 D N 1.203 121.696 120.400 0.155 0.000 2.371 185 D HA 0.136 4.776 4.640 0.000 0.000 0.256 185 D C -1.148 175.184 176.300 0.053 0.000 1.193 185 D CA 0.469 54.533 54.000 0.108 0.000 0.881 185 D CB 0.553 41.399 40.800 0.077 0.000 1.143 185 D HN 0.222 nan 8.370 nan 0.000 0.473 186 K N 3.820 124.259 120.400 0.065 0.000 2.378 186 K HA 0.355 4.675 4.320 0.000 0.000 0.252 186 K C -0.352 176.272 176.600 0.041 0.000 0.931 186 K CA -1.127 55.181 56.287 0.035 0.000 0.794 186 K CB 1.878 34.393 32.500 0.025 0.000 1.181 186 K HN 0.340 nan 8.250 nan 0.000 0.425 187 I N 3.112 123.695 120.570 0.022 0.000 2.710 187 I HA -0.099 4.071 4.170 0.000 0.000 0.286 187 I C 0.258 176.393 176.117 0.031 0.000 1.181 187 I CA 0.684 61.995 61.300 0.019 0.000 1.430 187 I CB -0.391 37.614 38.000 0.009 0.000 1.367 187 I HN 0.764 nan 8.210 nan 0.000 0.577 188 D N 3.045 123.463 120.400 0.029 0.000 2.699 188 D HA -0.176 4.464 4.640 0.000 0.000 0.239 188 D C 0.414 176.752 176.300 0.063 0.000 1.136 188 D CA 0.839 54.859 54.000 0.033 0.000 0.668 188 D CB -0.933 39.881 40.800 0.023 0.000 1.060 188 D HN 0.746 nan 8.370 nan 0.000 0.429 189 A N 1.347 124.214 122.820 0.080 0.000 2.546 189 A HA 0.152 4.472 4.320 0.000 0.000 0.243 189 A C 1.429 179.101 177.584 0.146 0.000 1.063 189 A CA 0.451 52.575 52.037 0.145 0.000 0.757 189 A CB 0.267 19.352 19.000 0.141 0.000 0.991 189 A HN 0.384 nan 8.150 nan 0.000 0.503 190 N N 1.669 120.512 118.700 0.239 0.000 2.383 190 N HA 0.009 4.749 4.740 0.000 0.000 0.192 190 N C -0.190 175.440 175.510 0.201 0.000 1.141 190 N CA 0.179 53.364 53.050 0.224 0.000 0.851 190 N CB 0.090 38.757 38.487 0.299 0.000 0.976 190 N HN 0.580 nan 8.380 nan 0.000 0.465 191 N N -0.161 118.582 118.700 0.071 0.000 2.555 191 N HA 0.009 4.749 4.740 0.000 0.000 0.265 191 N C 0.533 175.915 175.510 -0.214 0.000 1.135 191 N CA -0.263 52.690 53.050 -0.162 0.000 0.925 191 N CB 2.028 40.202 38.487 -0.522 0.000 1.662 191 N HN -0.130 nan 8.380 nan 0.000 0.489 192 V N 1.170 120.959 119.914 -0.208 0.000 2.594 192 V HA -0.076 4.045 4.120 0.000 0.000 0.253 192 V C 2.229 178.209 176.094 -0.189 0.000 1.069 192 V CA 2.073 64.274 62.300 -0.166 0.000 1.082 192 V CB -1.203 30.523 31.823 -0.163 0.000 0.680 192 V HN 0.666 nan 8.190 nan 0.000 0.469 193 A N -0.261 122.357 122.820 -0.338 0.000 1.948 193 A HA -0.185 4.135 4.320 0.000 0.000 0.220 193 A C 1.707 179.264 177.584 -0.045 0.000 1.177 193 A CA 1.965 53.825 52.037 -0.295 0.000 0.636 193 A CB -0.930 17.723 19.000 -0.578 0.000 0.815 193 A HN 0.704 nan 8.150 nan 0.000 0.449 194 Y N 1.154 121.444 120.300 -0.016 0.000 2.881 194 Y HA 0.329 4.880 4.550 0.000 0.000 0.369 194 Y C 1.147 177.058 175.900 0.018 0.000 1.066 194 Y CA -0.293 57.824 58.100 0.029 0.000 1.616 194 Y CB -1.092 37.391 38.460 0.039 0.000 1.436 194 Y HN 0.408 nan 8.280 nan 0.000 0.505 195 T N -5.320 109.308 114.554 0.123 0.000 2.716 195 T HA 0.305 4.656 4.350 0.000 0.000 0.286 195 T C 0.900 175.565 174.700 -0.058 0.000 1.052 195 T CA -0.246 61.865 62.100 0.019 0.000 1.024 195 T CB 1.636 70.486 68.868 -0.031 0.000 1.349 195 T HN 0.058 nan 8.240 nan 0.000 0.525 196 T N -1.993 112.405 114.554 -0.260 0.000 3.144 196 T HA 0.398 4.749 4.350 0.000 0.000 0.249 196 T C 1.063 175.509 174.700 -0.424 0.000 1.089 196 T CA 0.047 61.713 62.100 -0.722 0.000 0.989 196 T CB -0.789 67.485 68.868 -0.991 0.000 0.992 196 T HN 0.992 nan 8.240 nan 0.000 0.540 197 G N 1.033 109.719 108.800 -0.190 0.000 2.606 197 G HA2 0.349 4.309 3.960 0.000 0.000 0.252 197 G HA3 0.349 4.309 3.960 0.000 0.000 0.252 197 G C -0.443 174.420 174.900 -0.063 0.000 1.206 197 G CA -0.895 44.134 45.100 -0.117 0.000 0.861 197 G HN 0.550 nan 8.290 nan 0.000 0.561 198 K N 0.224 120.590 120.400 -0.056 0.000 2.401 198 K HA 0.197 4.518 4.320 0.000 0.000 0.278 198 K C -0.332 176.230 176.600 -0.063 0.000 1.018 198 K CA -0.115 56.145 56.287 -0.045 0.000 0.981 198 K CB 0.195 32.661 32.500 -0.055 0.000 0.933 198 K HN 0.273 nan 8.250 nan 0.000 0.477 199 L N 3.570 124.757 121.223 -0.059 0.000 2.280 199 L HA 0.204 4.544 4.340 0.000 0.000 0.287 199 L C 0.438 177.258 176.870 -0.083 0.000 1.023 199 L CA -0.617 54.173 54.840 -0.085 0.000 0.819 199 L CB 1.540 43.566 42.059 -0.054 0.000 1.212 199 L HN 0.686 nan 8.230 nan 0.000 0.420 200 S N 2.277 117.930 115.700 -0.078 0.000 2.617 200 S HA 0.385 4.855 4.470 0.000 0.000 0.259 200 S C 0.046 174.651 174.600 0.009 0.000 1.301 200 S CA -0.498 57.645 58.200 -0.095 0.000 0.984 200 S CB 0.375 63.576 63.200 0.002 0.000 0.954 200 S HN 0.241 nan 8.310 nan 0.000 0.572 201 F N 3.617 123.619 119.950 0.087 0.000 2.612 201 F HA 0.199 4.726 4.527 0.000 0.000 0.389 201 F C 1.138 177.022 175.800 0.140 0.000 1.055 201 F CA 0.614 58.649 58.000 0.059 0.000 1.232 201 F CB -0.106 38.906 39.000 0.018 0.000 1.044 201 F HN 0.521 nan 8.300 nan 0.000 0.560 202 H N -0.315 118.811 119.070 0.092 0.000 3.008 202 H HA 0.516 5.072 4.556 0.000 0.000 0.354 202 H C -0.967 174.376 175.328 0.026 0.000 1.252 202 H CA -1.045 54.993 56.048 -0.016 0.000 1.117 202 H CB 1.095 30.739 29.762 -0.197 0.000 1.857 202 H HN 0.430 nan 8.280 nan 0.000 0.547 203 T N -0.624 114.015 114.554 0.142 0.000 2.928 203 T HA 0.277 4.627 4.350 0.000 0.000 0.284 203 T C -0.270 174.607 174.700 0.296 0.000 1.008 203 T CA -0.795 61.440 62.100 0.226 0.000 1.057 203 T CB 1.254 70.245 68.868 0.205 0.000 1.018 203 T HN 0.434 nan 8.240 nan 0.000 0.493 204 D N 0.813 121.454 120.400 0.401 0.000 2.308 204 D HA 0.231 4.871 4.640 0.000 0.000 0.251 204 D C -0.173 176.234 176.300 0.179 0.000 1.127 204 D CA 0.413 54.607 54.000 0.324 0.000 0.876 204 D CB -0.080 40.986 40.800 0.444 0.000 1.176 204 D HN 0.779 nan 8.370 nan 0.000 0.446 205 Y N 0.441 120.721 120.300 -0.033 0.000 3.568 205 Y HA -0.190 4.360 4.550 0.000 0.000 0.220 205 Y C -1.406 174.420 175.900 -0.124 0.000 1.319 205 Y CA -0.461 57.589 58.100 -0.083 0.000 1.629 205 Y CB -0.495 37.878 38.460 -0.145 0.000 1.515 205 Y HN 0.525 nan 8.280 nan 0.000 0.613 206 P HA -0.117 nan 4.420 nan 0.000 0.230 206 P C 1.190 178.413 177.300 -0.128 0.000 1.158 206 P CA 1.608 64.490 63.100 -0.363 0.000 0.769 206 P CB 0.027 31.113 31.700 -1.023 0.000 0.807 207 A N -0.355 122.530 122.820 0.108 0.000 2.178 207 A HA -0.019 4.301 4.320 0.000 0.000 0.218 207 A C 1.308 178.974 177.584 0.137 0.000 1.157 207 A CA 0.616 52.789 52.037 0.228 0.000 0.689 207 A CB -0.941 18.248 19.000 0.316 0.000 0.787 207 A HN 0.204 nan 8.150 nan 0.000 0.465 208 L N -1.547 119.743 121.223 0.112 0.000 2.343 208 L HA 0.323 4.663 4.340 0.000 0.000 0.275 208 L C 1.090 178.038 176.870 0.130 0.000 1.056 208 L CA -0.636 54.224 54.840 0.033 0.000 0.804 208 L CB 0.940 42.933 42.059 -0.109 0.000 1.203 208 L HN 0.328 nan 8.230 nan 0.000 0.440 209 H N -0.861 118.328 119.070 0.198 0.000 2.457 209 H HA -0.102 4.454 4.556 0.000 0.000 0.294 209 H C 0.139 175.673 175.328 0.343 0.000 1.064 209 H CA 1.089 57.263 56.048 0.210 0.000 1.330 209 H CB 0.101 29.919 29.762 0.093 0.000 1.395 209 H HN 0.423 nan 8.280 nan 0.000 0.541 210 H N 0.430 119.655 119.070 0.258 0.000 2.539 210 H HA 0.270 4.826 4.556 0.000 0.000 0.247 210 H C -2.671 172.774 175.328 0.195 0.000 1.363 210 H CA -2.952 53.222 56.048 0.211 0.000 1.371 210 H CB 0.248 30.134 29.762 0.207 0.000 1.438 210 H HN 0.008 nan 8.280 nan 0.000 0.523 211 P HA 0.073 nan 4.420 nan 0.000 0.269 211 P C -2.642 174.668 177.300 0.017 0.000 1.215 211 P CA -1.205 61.900 63.100 0.009 0.000 0.780 211 P CB 0.171 31.861 31.700 -0.017 0.000 0.898 212 P HA -0.059 nan 4.420 nan 0.000 0.260 212 P C 1.142 178.298 177.300 -0.240 0.000 1.172 212 P CA 0.839 63.791 63.100 -0.246 0.000 0.760 212 P CB 0.186 31.604 31.700 -0.471 0.000 0.773 213 G N 2.670 111.106 108.800 -0.607 0.000 2.394 213 G HA2 -0.020 3.940 3.960 0.000 0.000 0.215 213 G HA3 -0.020 3.940 3.960 0.000 0.000 0.215 213 G C 0.068 174.380 174.900 -0.981 0.000 1.165 213 G CA 0.488 44.884 45.100 -1.172 0.000 0.784 213 G HN 0.463 nan 8.290 nan 0.000 0.535 214 V N -0.036 119.384 119.914 -0.823 0.000 2.656 214 V HA 0.459 4.579 4.120 0.000 0.000 0.307 214 V C -0.675 175.200 176.094 -0.364 0.000 1.051 214 V CA -0.802 61.067 62.300 -0.718 0.000 0.893 214 V CB 1.921 33.170 31.823 -0.958 0.000 0.999 214 V HN 0.359 nan 8.190 nan 0.000 0.426 215 Q N 3.229 122.735 119.800 -0.490 0.000 2.337 215 Q HA 0.750 5.091 4.340 0.000 0.000 0.266 215 Q C -1.995 173.733 176.000 -0.454 0.000 1.023 215 Q CA -0.759 54.792 55.803 -0.419 0.000 0.829 215 Q CB 1.954 30.255 28.738 -0.728 0.000 1.306 215 Q HN 0.651 nan 8.270 nan 0.000 0.449 216 L N 3.923 124.994 121.223 -0.254 0.000 2.333 216 L HA 0.528 4.868 4.340 0.000 0.000 0.280 216 L C -1.208 175.577 176.870 -0.140 0.000 1.004 216 L CA -0.486 54.272 54.840 -0.137 0.000 0.820 216 L CB 1.737 43.739 42.059 -0.096 0.000 1.247 216 L HN 0.527 nan 8.230 nan 0.000 0.416 217 L N 3.484 124.716 121.223 0.015 0.000 2.404 217 L HA 0.442 4.783 4.340 0.000 0.000 0.272 217 L C -0.954 175.982 176.870 0.110 0.000 0.980 217 L CA -0.156 54.714 54.840 0.050 0.000 0.836 217 L CB 1.229 43.410 42.059 0.203 0.000 1.238 217 L HN 0.653 nan 8.230 nan 0.000 0.408 218 H N 4.775 123.795 119.070 -0.083 0.000 2.511 218 H HA 0.296 4.852 4.556 0.000 0.000 0.328 218 H C -0.946 174.313 175.328 -0.115 0.000 1.044 218 H CA -0.762 55.221 56.048 -0.108 0.000 1.212 218 H CB 1.479 31.137 29.762 -0.172 0.000 1.428 218 H HN 0.775 nan 8.280 nan 0.000 0.483 219 C N 7.572 126.741 119.300 -0.219 0.000 2.442 219 C HA 0.213 4.673 4.460 0.000 0.000 0.362 219 C C 1.457 176.103 174.990 -0.573 0.000 1.242 219 C CA -0.403 58.429 59.018 -0.310 0.000 1.741 219 C CB -1.968 25.703 27.740 -0.116 0.000 2.378 219 C HN 0.909 nan 8.230 nan 0.000 0.549 220 I N 3.191 123.388 120.570 -0.621 0.000 2.556 220 I HA 0.171 4.341 4.170 0.000 0.000 0.251 220 I C 1.015 176.972 176.117 -0.266 0.000 1.105 220 I CA 0.739 61.717 61.300 -0.538 0.000 1.436 220 I CB -0.057 37.508 38.000 -0.725 0.000 1.139 220 I HN 0.580 nan 8.210 nan 0.000 0.438 221 K N 0.715 121.004 120.400 -0.186 0.000 2.468 221 K HA 0.390 4.710 4.320 0.000 0.000 0.252 221 K C -1.137 175.402 176.600 -0.102 0.000 0.932 221 K CA -0.559 55.673 56.287 -0.092 0.000 0.794 221 K CB 2.010 34.500 32.500 -0.016 0.000 1.241 221 K HN -0.221 nan 8.250 nan 0.000 0.428 222 Q N 1.259 120.999 119.800 -0.099 0.000 2.387 222 Q HA 0.395 4.735 4.340 0.000 0.000 0.273 222 Q C -1.334 174.597 176.000 -0.115 0.000 1.089 222 Q CA -0.432 55.297 55.803 -0.124 0.000 0.824 222 Q CB 2.309 30.986 28.738 -0.102 0.000 1.367 222 Q HN 0.570 nan 8.270 nan 0.000 0.443 223 T N 0.873 115.331 114.554 -0.161 0.000 2.929 223 T HA 0.421 4.772 4.350 0.000 0.000 0.284 223 T C 0.663 175.321 174.700 -0.071 0.000 1.014 223 T CA -0.126 61.909 62.100 -0.109 0.000 1.051 223 T CB 0.764 69.554 68.868 -0.131 0.000 1.028 223 T HN 0.570 nan 8.240 nan 0.000 0.485 224 V N 1.872 121.768 119.914 -0.030 0.000 3.461 224 V HA 0.151 4.271 4.120 0.000 0.000 0.267 224 V C 1.995 178.089 176.094 -0.000 0.000 1.186 224 V CA 1.480 63.769 62.300 -0.018 0.000 1.154 224 V CB -1.286 30.530 31.823 -0.010 0.000 0.802 224 V HN 0.997 nan 8.190 nan 0.000 0.474 225 T N -2.924 111.645 114.554 0.025 0.000 3.100 225 T HA 0.591 4.941 4.350 0.000 0.000 0.253 225 T C 0.938 175.681 174.700 0.071 0.000 1.118 225 T CA 0.757 62.890 62.100 0.055 0.000 1.058 225 T CB 0.250 69.172 68.868 0.089 0.000 0.953 225 T HN 1.237 nan 8.240 nan 0.000 0.515 226 G N -0.529 108.304 108.800 0.056 0.000 2.455 226 G HA2 0.428 4.388 3.960 0.000 0.000 0.223 226 G HA3 0.428 4.388 3.960 0.000 0.000 0.223 226 G C 0.369 175.266 174.900 -0.005 0.000 1.226 226 G CA 0.043 45.176 45.100 0.056 0.000 0.948 226 G HN 1.154 nan 8.290 nan 0.000 0.478 227 G N -0.339 108.472 108.800 0.019 0.000 2.143 227 G HA2 -0.132 3.828 3.960 0.000 0.000 0.248 227 G HA3 -0.132 3.828 3.960 0.000 0.000 0.248 227 G C -0.019 174.807 174.900 -0.122 0.000 0.991 227 G CA 0.934 45.987 45.100 -0.079 0.000 0.689 227 G HN 1.061 nan 8.290 nan 0.000 0.522 228 D N 0.676 121.005 120.400 -0.118 0.000 2.400 228 D HA 0.469 5.109 4.640 0.000 0.000 0.238 228 D C 0.777 176.924 176.300 -0.256 0.000 1.157 228 D CA 0.752 54.638 54.000 -0.190 0.000 0.889 228 D CB 0.743 41.447 40.800 -0.160 0.000 1.199 228 D HN 0.172 nan 8.370 nan 0.000 0.436 229 S N 0.367 115.785 115.700 -0.470 0.000 2.617 229 S HA 0.452 4.922 4.470 0.000 0.000 0.283 229 S C -0.265 174.049 174.600 -0.476 0.000 1.189 229 S CA -0.930 56.924 58.200 -0.576 0.000 1.036 229 S CB 0.953 63.477 63.200 -1.127 0.000 1.014 229 S HN 0.535 nan 8.310 nan 0.000 0.522 230 E N 1.366 121.460 120.200 -0.176 0.000 2.314 230 E HA 0.731 5.081 4.350 0.000 0.000 0.272 230 E C -1.078 175.783 176.600 0.435 0.000 0.884 230 E CA -0.978 55.482 56.400 0.101 0.000 0.753 230 E CB 1.455 31.131 29.700 -0.040 0.000 1.213 230 E HN 0.625 nan 8.360 nan 0.000 0.432 231 I N -0.781 120.170 120.570 0.635 0.000 2.969 231 I HA 0.836 5.006 4.170 0.000 0.000 0.307 231 I C -1.361 175.019 176.117 0.437 0.000 1.149 231 I CA -1.326 60.320 61.300 0.576 0.000 1.008 231 I CB 2.198 40.481 38.000 0.473 0.000 1.232 231 I HN 0.470 nan 8.210 nan 0.000 0.435 232 V N 1.755 121.703 119.914 0.056 0.000 3.049 232 V HA 0.423 4.543 4.120 0.000 0.000 0.309 232 V C -1.587 174.229 176.094 -0.464 0.000 1.148 232 V CA -0.310 61.838 62.300 -0.253 0.000 0.990 232 V CB 2.312 33.691 31.823 -0.740 0.000 1.039 232 V HN 0.921 nan 8.190 nan 0.000 0.430 233 D N 3.385 123.206 120.400 -0.965 0.000 2.422 233 D HA 0.341 4.981 4.640 0.000 0.000 0.227 233 D C 1.179 177.113 176.300 -0.610 0.000 1.190 233 D CA 0.681 54.037 54.000 -1.074 0.000 0.905 233 D CB 1.278 41.028 40.800 -1.750 0.000 1.034 233 D HN 0.714 nan 8.370 nan 0.000 0.507 234 G N 2.951 111.513 108.800 -0.396 0.000 2.450 234 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 234 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 234 G C 1.197 176.112 174.900 0.025 0.000 1.130 234 G CA 0.397 45.417 45.100 -0.133 0.000 0.760 234 G HN 0.466 nan 8.290 nan 0.000 0.557 235 F N 1.087 120.839 119.950 -0.331 0.000 2.186 235 F HA 0.020 4.547 4.527 0.000 0.000 0.299 235 F C 2.389 177.786 175.800 -0.671 0.000 1.090 235 F CA 0.583 58.332 58.000 -0.418 0.000 1.307 235 F CB -1.076 37.650 39.000 -0.456 0.000 1.019 235 F HN 0.156 nan 8.300 nan 0.000 0.489 236 N N 0.748 119.012 118.700 -0.727 0.000 2.142 236 N HA -0.131 4.609 4.740 0.000 0.000 0.186 236 N C 1.880 177.272 175.510 -0.197 0.000 1.023 236 N CA 1.123 53.844 53.050 -0.548 0.000 0.852 236 N CB -0.330 37.851 38.487 -0.511 0.000 0.998 236 N HN 0.027 nan 8.380 nan 0.000 0.424 237 V N -0.058 119.751 119.914 -0.174 0.000 2.343 237 V HA -0.272 3.848 4.120 0.000 0.000 0.247 237 V C 2.509 178.675 176.094 0.121 0.000 1.051 237 V CA 1.457 63.730 62.300 -0.044 0.000 1.036 237 V CB -0.682 31.076 31.823 -0.110 0.000 0.654 237 V HN 0.466 nan 8.190 nan 0.000 0.451 238 C N -0.791 118.616 119.300 0.179 0.000 2.440 238 C HA -0.176 4.284 4.460 0.000 0.000 0.278 238 C C 2.820 177.902 174.990 0.153 0.000 1.295 238 C CA 1.336 60.516 59.018 0.271 0.000 1.738 238 C CB -0.918 26.993 27.740 0.285 0.000 1.987 238 C HN 0.647 nan 8.230 nan 0.000 0.492 239 Q N 0.919 120.756 119.800 0.062 0.000 2.084 239 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 239 Q C 2.156 178.143 176.000 -0.022 0.000 0.978 239 Q CA 1.605 57.411 55.803 0.006 0.000 0.844 239 Q CB -0.025 28.782 28.738 0.114 0.000 0.898 239 Q HN 0.632 nan 8.270 nan 0.000 0.426 240 K N 0.007 120.417 120.400 0.016 0.000 2.057 240 K HA -0.161 4.159 4.320 0.000 0.000 0.207 240 K C 2.101 178.712 176.600 0.018 0.000 1.049 240 K CA 1.085 57.379 56.287 0.012 0.000 0.931 240 K CB -0.167 32.342 32.500 0.016 0.000 0.714 240 K HN 0.161 nan 8.250 nan 0.000 0.440 241 L N 1.946 123.212 121.223 0.071 0.000 2.046 241 L HA -0.163 4.178 4.340 0.000 0.000 0.208 241 L C 2.251 179.147 176.870 0.045 0.000 1.077 241 L CA 1.781 56.691 54.840 0.117 0.000 0.747 241 L CB -0.299 41.911 42.059 0.251 0.000 0.896 241 L HN 0.010 nan 8.230 nan 0.000 0.432 242 K N -0.456 119.867 120.400 -0.128 0.000 2.063 242 K HA -0.277 4.043 4.320 0.000 0.000 0.208 242 K C 2.321 178.789 176.600 -0.220 0.000 1.048 242 K CA 1.947 57.965 56.287 -0.449 0.000 0.928 242 K CB -0.140 31.742 32.500 -1.031 0.000 0.713 242 K HN 0.319 nan 8.250 nan 0.000 0.442 243 K N 0.036 120.349 120.400 -0.146 0.000 2.031 243 K HA -0.111 4.209 4.320 0.000 0.000 0.205 243 K C 1.693 178.267 176.600 -0.044 0.000 1.049 243 K CA 1.620 57.855 56.287 -0.086 0.000 0.939 243 K CB 0.020 32.484 32.500 -0.060 0.000 0.717 243 K HN 0.127 nan 8.250 nan 0.000 0.438 244 N N 0.666 119.354 118.700 -0.021 0.000 2.250 244 N HA -0.104 4.636 4.740 0.000 0.000 0.181 244 N C 0.159 175.674 175.510 0.008 0.000 1.017 244 N CA 0.826 53.876 53.050 -0.001 0.000 0.866 244 N CB 0.022 38.518 38.487 0.014 0.000 0.985 244 N HN 0.143 nan 8.380 nan 0.000 0.429 245 N N -0.204 118.506 118.700 0.017 0.000 2.722 245 N HA 0.186 4.926 4.740 0.000 0.000 0.242 245 N C -2.338 173.203 175.510 0.052 0.000 1.398 245 N CA -1.400 51.669 53.050 0.032 0.000 0.755 245 N CB 1.339 39.850 38.487 0.041 0.000 1.268 245 N HN -0.114 nan 8.380 nan 0.000 0.522 246 P HA -0.115 nan 4.420 nan 0.000 0.218 246 P C 1.425 178.782 177.300 0.094 0.000 1.149 246 P CA 1.437 64.566 63.100 0.048 0.000 0.817 246 P CB 0.328 32.028 31.700 0.001 0.000 0.785 247 Q N 0.601 120.435 119.800 0.057 0.000 2.030 247 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 247 Q C 2.424 178.448 176.000 0.041 0.000 0.986 247 Q CA 2.517 58.347 55.803 0.046 0.000 0.843 247 Q CB -1.877 26.879 28.738 0.030 0.000 0.904 247 Q HN 0.333 nan 8.270 nan 0.000 0.420 248 A N -0.595 122.247 122.820 0.036 0.000 1.902 248 A HA 0.025 4.345 4.320 0.000 0.000 0.217 248 A C 2.133 179.703 177.584 -0.023 0.000 1.181 248 A CA 1.591 53.625 52.037 -0.006 0.000 0.623 248 A CB -0.627 18.371 19.000 -0.003 0.000 0.818 248 A HN 0.755 nan 8.150 nan 0.000 0.443 249 F N 0.433 120.327 119.950 -0.094 0.000 2.095 249 F HA -0.244 4.283 4.527 0.000 0.000 0.298 249 F C 2.586 178.321 175.800 -0.109 0.000 1.104 249 F CA 2.360 60.288 58.000 -0.120 0.000 1.232 249 F CB -0.140 38.807 39.000 -0.087 0.000 0.987 249 F HN 0.286 nan 8.300 nan 0.000 0.475 250 Q N 0.974 120.834 119.800 0.100 0.000 2.061 250 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 250 Q C 2.352 178.300 176.000 -0.087 0.000 0.984 250 Q CA 2.409 58.223 55.803 0.019 0.000 0.846 250 Q CB -0.654 28.122 28.738 0.063 0.000 0.902 250 Q HN 0.614 nan 8.270 nan 0.000 0.421 251 I N 0.494 121.027 120.570 -0.062 0.000 2.179 251 I HA -0.318 3.852 4.170 0.000 0.000 0.242 251 I C 2.362 178.427 176.117 -0.085 0.000 1.088 251 I CA 0.975 62.252 61.300 -0.037 0.000 1.357 251 I CB -0.239 37.763 38.000 0.003 0.000 1.051 251 I HN 0.163 nan 8.210 nan 0.000 0.409 252 L N 0.076 121.168 121.223 -0.219 0.000 2.217 252 L HA -0.110 4.231 4.340 0.000 0.000 0.211 252 L C 2.366 179.013 176.870 -0.371 0.000 1.107 252 L CA 1.193 55.857 54.840 -0.294 0.000 0.783 252 L CB -0.501 41.257 42.059 -0.502 0.000 0.919 252 L HN 0.345 nan 8.230 nan 0.000 0.442 253 S N -2.166 113.246 115.700 -0.480 0.000 2.575 253 S HA 0.009 4.480 4.470 0.000 0.000 0.215 253 S C 1.526 175.942 174.600 -0.307 0.000 0.966 253 S CA 0.327 58.240 58.200 -0.478 0.000 0.911 253 S CB 0.117 62.898 63.200 -0.699 0.000 0.780 253 S HN 0.441 nan 8.310 nan 0.000 0.514 254 S N -0.530 115.030 115.700 -0.233 0.000 2.628 254 S HA 0.227 4.697 4.470 0.000 0.000 0.246 254 S C 0.291 174.789 174.600 -0.170 0.000 1.062 254 S CA -0.318 57.782 58.200 -0.168 0.000 1.028 254 S CB -0.055 63.103 63.200 -0.070 0.000 0.985 254 S HN 0.276 nan 8.310 nan 0.000 0.551 255 T N 3.468 117.937 114.554 -0.140 0.000 2.743 255 T HA 0.516 4.866 4.350 0.000 0.000 0.293 255 T C -0.943 173.686 174.700 -0.118 0.000 0.945 255 T CA -0.207 61.870 62.100 -0.037 0.000 1.030 255 T CB 0.079 69.007 68.868 0.099 0.000 0.912 255 T HN 0.204 nan 8.240 nan 0.000 0.483 256 F N 2.900 122.866 119.950 0.027 0.000 2.445 256 F HA 0.334 4.862 4.527 0.000 0.000 0.359 256 F C 0.508 176.338 175.800 0.050 0.000 1.101 256 F CA -0.555 57.480 58.000 0.059 0.000 1.177 256 F CB 0.569 39.592 39.000 0.038 0.000 1.110 256 F HN 0.201 nan 8.300 nan 0.000 0.522 257 V N 3.405 123.425 119.914 0.177 0.000 2.481 257 V HA 0.218 4.338 4.120 0.000 0.000 0.286 257 V C -0.390 175.674 176.094 -0.050 0.000 1.042 257 V CA -0.894 61.395 62.300 -0.019 0.000 0.928 257 V CB 1.639 33.365 31.823 -0.161 0.000 0.986 257 V HN 0.518 nan 8.190 nan 0.000 0.462 258 D N 3.168 123.468 120.400 -0.167 0.000 2.256 258 D HA 0.574 5.214 4.640 0.000 0.000 0.250 258 D C -0.760 175.310 176.300 -0.383 0.000 1.093 258 D CA 0.337 54.273 54.000 -0.107 0.000 0.882 258 D CB 0.902 41.693 40.800 -0.015 0.000 1.185 258 D HN 0.303 nan 8.370 nan 0.000 0.437 259 F N 0.336 120.321 119.950 0.058 0.000 2.561 259 F HA 0.608 5.136 4.527 0.000 0.000 0.321 259 F C 0.612 176.444 175.800 0.053 0.000 1.065 259 F CA -0.768 57.267 58.000 0.059 0.000 0.934 259 F CB 2.400 41.457 39.000 0.094 0.000 1.215 259 F HN 0.030 nan 8.300 nan 0.000 0.471 260 T N 0.691 115.383 114.554 0.231 0.000 2.923 260 T HA 0.485 4.835 4.350 0.000 0.000 0.311 260 T C -2.316 172.495 174.700 0.184 0.000 1.183 260 T CA -0.470 61.729 62.100 0.165 0.000 1.020 260 T CB 1.514 70.439 68.868 0.096 0.000 1.165 260 T HN 0.630 nan 8.240 nan 0.000 0.482 261 D N 2.687 123.210 120.400 0.205 0.000 2.764 261 D HA 0.488 5.128 4.640 0.000 0.000 0.227 261 D C -1.205 175.301 176.300 0.342 0.000 1.347 261 D CA -0.236 53.929 54.000 0.276 0.000 0.953 261 D CB 0.924 41.907 40.800 0.305 0.000 1.476 261 D HN 0.558 nan 8.370 nan 0.000 0.585 262 I N 2.939 123.626 120.570 0.195 0.000 2.466 262 I HA 0.856 5.026 4.170 0.000 0.000 0.289 262 I C 0.762 176.671 176.117 -0.347 0.000 1.026 262 I CA -0.495 60.761 61.300 -0.075 0.000 1.078 262 I CB 1.955 39.916 38.000 -0.066 0.000 1.249 262 I HN 0.525 nan 8.210 nan 0.000 0.429 263 G N 4.447 112.634 108.800 -1.023 0.000 2.367 263 G HA2 0.415 4.376 3.960 0.000 0.000 0.272 263 G HA3 0.415 4.376 3.960 0.000 0.000 0.272 263 G C -1.951 172.167 174.900 -1.304 0.000 1.271 263 G CA -0.498 44.057 45.100 -0.908 0.000 0.893 263 G HN 0.355 nan 8.290 nan 0.000 0.485 264 V N 0.975 120.517 119.914 -0.620 0.000 2.623 264 V HA 0.699 4.819 4.120 0.000 0.000 0.304 264 V C -0.247 175.903 176.094 0.094 0.000 1.054 264 V CA -0.224 61.921 62.300 -0.258 0.000 0.882 264 V CB 1.659 33.403 31.823 -0.132 0.000 1.002 264 V HN 0.972 nan 8.190 nan 0.000 0.424 265 D N 1.587 122.163 120.400 0.293 0.000 2.583 265 D HA 0.015 4.655 4.640 0.000 0.000 0.123 265 D C 1.177 177.650 176.300 0.287 0.000 1.382 265 D CA 0.115 54.297 54.000 0.304 0.000 1.522 265 D CB 0.118 41.120 40.800 0.336 0.000 1.976 265 D HN 0.355 nan 8.370 nan 0.000 0.191 266 Y N 1.418 121.850 120.300 0.221 0.000 2.151 266 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 266 Y C 1.298 177.313 175.900 0.192 0.000 1.166 266 Y CA 2.094 60.307 58.100 0.189 0.000 1.163 266 Y CB 0.112 38.662 38.460 0.150 0.000 0.974 266 Y HN 0.414 nan 8.280 nan 0.000 0.511 267 C N -1.234 118.295 119.300 0.383 0.000 3.335 267 C HA 0.397 4.858 4.460 0.000 0.000 0.356 267 C C -1.239 173.905 174.990 0.257 0.000 1.570 267 C CA -0.949 58.217 59.018 0.246 0.000 1.271 267 C CB 0.696 28.603 27.740 0.279 0.000 1.873 267 C HN 0.465 nan 8.230 nan 0.000 0.439 268 D N 1.087 121.548 120.400 0.101 0.000 2.345 268 D HA 0.521 5.161 4.640 0.000 0.000 0.247 268 D C -0.527 175.720 176.300 -0.089 0.000 1.108 268 D CA 0.190 54.144 54.000 -0.076 0.000 0.894 268 D CB 0.688 41.430 40.800 -0.096 0.000 1.203 268 D HN 0.804 nan 8.370 nan 0.000 0.430 269 F N -1.835 117.930 119.950 -0.307 0.000 2.601 269 F HA 0.602 5.129 4.527 0.000 0.000 0.309 269 F C -0.861 174.738 175.800 -0.335 0.000 1.089 269 F CA -1.261 56.390 58.000 -0.582 0.000 0.940 269 F CB 2.032 40.219 39.000 -1.355 0.000 1.273 269 F HN 0.255 nan 8.300 nan 0.000 0.450 270 S N 2.474 118.138 115.700 -0.060 0.000 2.461 270 S HA 0.654 5.124 4.470 0.000 0.000 0.216 270 S C -1.812 172.827 174.600 0.065 0.000 1.201 270 S CA -0.391 57.809 58.200 0.000 0.000 1.171 270 S CB 0.574 63.757 63.200 -0.029 0.000 1.169 270 S HN 0.662 nan 8.310 nan 0.000 0.456 271 V N 5.354 125.346 119.914 0.131 0.000 2.459 271 V HA 0.673 4.793 4.120 0.000 0.000 0.295 271 V C -0.616 175.564 176.094 0.143 0.000 1.029 271 V CA -0.594 61.795 62.300 0.148 0.000 0.874 271 V CB 1.855 33.788 31.823 0.184 0.000 0.985 271 V HN 0.725 nan 8.190 nan 0.000 0.438 272 Q N 2.570 122.446 119.800 0.127 0.000 2.359 272 Q HA 0.716 5.056 4.340 0.000 0.000 0.274 272 Q C -0.684 175.349 176.000 0.055 0.000 1.074 272 Q CA -0.451 55.418 55.803 0.110 0.000 0.810 272 Q CB 2.677 31.477 28.738 0.103 0.000 1.342 272 Q HN 0.956 nan 8.270 nan 0.000 0.427 273 S N 0.584 116.285 115.700 0.002 0.000 2.685 273 S HA 0.792 5.263 4.470 0.000 0.000 0.282 273 S C -1.152 173.456 174.600 0.013 0.000 1.159 273 S CA -0.879 57.139 58.200 -0.304 0.000 0.833 273 S CB 2.362 65.156 63.200 -0.676 0.000 1.151 273 S HN 0.415 nan 8.310 nan 0.000 0.485 274 K N 0.691 121.114 120.400 0.037 0.000 2.443 274 K HA 0.606 4.926 4.320 0.000 0.000 0.252 274 K C -1.494 175.196 176.600 0.150 0.000 0.933 274 K CA -0.767 55.650 56.287 0.217 0.000 0.792 274 K CB 1.535 34.186 32.500 0.253 0.000 1.185 274 K HN 0.639 nan 8.250 nan 0.000 0.425 275 H N 1.040 120.417 119.070 0.511 0.000 2.930 275 H HA 0.246 4.802 4.556 0.000 0.000 0.371 275 H C -0.936 174.464 175.328 0.121 0.000 1.169 275 H CA -0.895 55.350 56.048 0.328 0.000 1.157 275 H CB 1.985 31.860 29.762 0.188 0.000 1.789 275 H HN 0.323 nan 8.280 nan 0.000 0.547 276 K N 2.023 122.361 120.400 -0.102 0.000 2.322 276 K HA 0.163 4.483 4.320 0.000 0.000 0.283 276 K C 1.350 177.927 176.600 -0.038 0.000 1.042 276 K CA -0.198 55.935 56.287 -0.256 0.000 0.958 276 K CB 1.272 33.471 32.500 -0.500 0.000 0.984 276 K HN 0.426 nan 8.250 nan 0.000 0.473 277 I N 2.483 123.060 120.570 0.011 0.000 2.208 277 I HA -0.238 3.932 4.170 0.000 0.000 0.245 277 I C 0.813 176.843 176.117 -0.144 0.000 1.097 277 I CA 1.343 62.654 61.300 0.020 0.000 1.363 277 I CB 0.037 38.024 38.000 -0.023 0.000 1.051 277 I HN 0.496 nan 8.210 nan 0.000 0.413 278 I N 1.211 121.606 120.570 -0.290 0.000 2.330 278 I HA 0.160 4.331 4.170 0.000 0.000 0.286 278 I C 0.039 175.986 176.117 -0.283 0.000 1.025 278 I CA -0.232 60.864 61.300 -0.340 0.000 1.197 278 I CB 1.109 38.756 38.000 -0.589 0.000 1.358 278 I HN 0.088 nan 8.210 nan 0.000 0.467 279 E N 7.790 127.874 120.200 -0.193 0.000 2.109 279 E HA 0.487 4.837 4.350 0.000 0.000 0.278 279 E C -1.259 175.252 176.600 -0.149 0.000 0.954 279 E CA -0.572 55.727 56.400 -0.168 0.000 0.779 279 E CB 1.070 30.683 29.700 -0.146 0.000 1.093 279 E HN 0.545 nan 8.360 nan 0.000 0.401 280 L N 3.858 125.002 121.223 -0.132 0.000 2.334 280 L HA 0.338 4.678 4.340 0.000 0.000 0.275 280 L C 0.407 177.232 176.870 -0.076 0.000 1.036 280 L CA -1.139 53.644 54.840 -0.096 0.000 0.807 280 L CB 1.059 43.081 42.059 -0.061 0.000 1.231 280 L HN 0.684 nan 8.230 nan 0.000 0.438 281 D N -0.226 120.129 120.400 -0.075 0.000 2.414 281 D HA -0.017 4.624 4.640 0.000 0.000 0.259 281 D C 0.327 176.604 176.300 -0.039 0.000 1.269 281 D CA -0.387 53.578 54.000 -0.059 0.000 1.028 281 D CB 0.546 41.304 40.800 -0.071 0.000 1.093 281 D HN 0.375 nan 8.370 nan 0.000 0.545 282 D N -1.452 118.929 120.400 -0.031 0.000 2.310 282 D HA -0.045 4.595 4.640 0.000 0.000 0.212 282 D C 1.373 177.660 176.300 -0.021 0.000 0.965 282 D CA 1.656 55.644 54.000 -0.020 0.000 0.879 282 D CB -0.377 40.413 40.800 -0.016 0.000 0.921 282 D HN 0.619 nan 8.370 nan 0.000 0.510 283 K N 0.019 120.401 120.400 -0.030 0.000 2.387 283 K HA 0.438 4.758 4.320 0.000 0.000 0.198 283 K C 1.416 178.001 176.600 -0.025 0.000 1.022 283 K CA 0.549 56.819 56.287 -0.029 0.000 1.128 283 K CB -0.440 32.038 32.500 -0.037 0.000 0.853 283 K HN 0.194 nan 8.250 nan 0.000 0.523 284 G N 0.353 109.142 108.800 -0.019 0.000 2.143 284 G HA2 -0.200 3.760 3.960 0.000 0.000 0.249 284 G HA3 -0.200 3.760 3.960 0.000 0.000 0.249 284 G C -0.040 174.860 174.900 -0.000 0.000 0.981 284 G CA 0.160 45.262 45.100 0.003 0.000 0.665 284 G HN 0.493 nan 8.290 nan 0.000 0.528 285 Q N 0.358 120.132 119.800 -0.044 0.000 2.243 285 Q HA 0.512 4.852 4.340 0.000 0.000 0.252 285 Q C 0.850 176.772 176.000 -0.130 0.000 0.909 285 Q CA -0.295 55.459 55.803 -0.082 0.000 0.922 285 Q CB 1.804 30.477 28.738 -0.108 0.000 1.215 285 Q HN 0.971 nan 8.270 nan 0.000 0.427 286 V N 0.669 120.474 119.914 -0.182 0.000 2.521 286 V HA 0.148 4.268 4.120 0.000 0.000 0.286 286 V C 0.920 176.704 176.094 -0.518 0.000 1.034 286 V CA -0.061 62.073 62.300 -0.278 0.000 1.045 286 V CB 0.229 31.905 31.823 -0.244 0.000 0.974 286 V HN 0.640 nan 8.190 nan 0.000 0.480 287 V N 1.359 121.097 119.914 -0.294 0.000 3.570 287 V HA 0.523 4.644 4.120 0.000 0.000 0.257 287 V C 0.781 176.920 176.094 0.075 0.000 1.272 287 V CA 0.510 62.709 62.300 -0.168 0.000 1.079 287 V CB -0.311 31.449 31.823 -0.106 0.000 0.829 287 V HN 1.020 nan 8.190 nan 0.000 0.454 288 R N -0.315 120.201 120.500 0.027 0.000 2.594 288 R HA 0.658 4.998 4.340 0.000 0.000 0.265 288 R C -2.165 174.170 176.300 0.058 0.000 1.070 288 R CA -0.712 55.422 56.100 0.058 0.000 0.909 288 R CB 2.165 32.226 30.300 -0.399 0.000 1.243 288 R HN 0.273 nan 8.270 nan 0.000 0.455 289 I N 2.861 123.515 120.570 0.140 0.000 2.392 289 I HA 0.339 4.509 4.170 0.000 0.000 0.295 289 I C -0.394 175.739 176.117 0.027 0.000 0.985 289 I CA -0.492 60.872 61.300 0.107 0.000 1.221 289 I CB 1.795 39.938 38.000 0.237 0.000 1.366 289 I HN 0.418 nan 8.210 nan 0.000 0.467 290 N N 7.271 125.966 118.700 -0.009 0.000 2.696 290 N HA 0.347 5.087 4.740 0.000 0.000 0.246 290 N C -1.480 174.085 175.510 0.091 0.000 1.057 290 N CA -0.280 52.678 53.050 -0.153 0.000 0.867 290 N CB 1.763 39.991 38.487 -0.432 0.000 1.141 290 N HN 0.390 nan 8.380 nan 0.000 0.517 291 F N 2.324 122.257 119.950 -0.029 0.000 2.722 291 F HA 0.346 4.873 4.527 0.000 0.000 0.336 291 F C -1.629 174.281 175.800 0.184 0.000 1.216 291 F CA -0.778 57.319 58.000 0.163 0.000 1.065 291 F CB 1.227 40.400 39.000 0.288 0.000 1.325 291 F HN 0.108 nan 8.300 nan 0.000 0.524 292 N N 4.787 123.193 118.700 -0.490 0.000 2.519 292 N HA 0.204 4.944 4.740 0.000 0.000 0.286 292 N C -0.078 175.100 175.510 -0.553 0.000 1.079 292 N CA -0.272 52.489 53.050 -0.481 0.000 0.878 292 N CB 1.354 39.729 38.487 -0.187 0.000 1.375 292 N HN 0.725 nan 8.380 nan 0.000 0.514 293 N N 2.626 120.886 118.700 -0.733 0.000 2.381 293 N HA -0.004 4.736 4.740 0.000 0.000 0.182 293 N C 1.399 176.830 175.510 -0.132 0.000 1.025 293 N CA 1.482 54.337 53.050 -0.325 0.000 0.888 293 N CB 0.215 38.664 38.487 -0.062 0.000 0.965 293 N HN 0.652 nan 8.380 nan 0.000 0.438 294 A N -0.841 121.879 122.820 -0.167 0.000 1.930 294 A HA -0.087 4.233 4.320 0.000 0.000 0.217 294 A C 2.093 179.645 177.584 -0.053 0.000 1.175 294 A CA 2.015 53.982 52.037 -0.117 0.000 0.627 294 A CB -0.853 18.035 19.000 -0.187 0.000 0.815 294 A HN 0.494 nan 8.150 nan 0.000 0.443 295 T N -3.402 111.149 114.554 -0.006 0.000 3.069 295 T HA 0.224 4.574 4.350 0.000 0.000 0.252 295 T C 0.728 175.546 174.700 0.198 0.000 1.053 295 T CA -0.223 61.939 62.100 0.105 0.000 0.964 295 T CB -0.309 68.634 68.868 0.125 0.000 1.005 295 T HN 0.373 nan 8.240 nan 0.000 0.532 296 R N 2.059 122.616 120.500 0.095 0.000 2.484 296 R HA 0.066 4.406 4.340 0.000 0.000 0.293 296 R C -0.321 175.882 176.300 -0.161 0.000 1.023 296 R CA -0.167 55.794 56.100 -0.233 0.000 1.037 296 R CB 0.110 30.289 30.300 -0.202 0.000 0.951 296 R HN 0.230 nan 8.270 nan 0.000 0.418 297 D N 1.715 121.988 120.400 -0.211 0.000 2.357 297 D HA -0.041 4.599 4.640 0.000 0.000 0.242 297 D C 1.013 177.271 176.300 -0.069 0.000 1.153 297 D CA 0.342 54.291 54.000 -0.086 0.000 0.918 297 D CB 1.425 42.192 40.800 -0.055 0.000 1.181 297 D HN 0.689 nan 8.370 nan 0.000 0.435 298 T N -0.119 114.428 114.554 -0.013 0.000 2.867 298 T HA -0.022 4.328 4.350 0.000 0.000 0.268 298 T C 1.461 176.191 174.700 0.049 0.000 1.057 298 T CA 0.309 62.421 62.100 0.020 0.000 1.136 298 T CB -0.218 68.666 68.868 0.026 0.000 0.874 298 T HN 0.367 nan 8.240 nan 0.000 0.466 299 I N 2.234 122.827 120.570 0.039 0.000 2.668 299 I HA 0.179 4.349 4.170 0.000 0.000 0.285 299 I C -0.441 175.750 176.117 0.124 0.000 1.168 299 I CA -0.025 61.313 61.300 0.065 0.000 1.424 299 I CB 0.063 38.086 38.000 0.039 0.000 1.377 299 I HN 0.149 nan 8.210 nan 0.000 0.560 300 F N 6.985 126.895 119.950 -0.068 0.000 2.612 300 F HA 0.260 4.787 4.527 0.000 0.000 0.332 300 F C -0.284 175.456 175.800 -0.101 0.000 1.167 300 F CA -1.874 56.053 58.000 -0.122 0.000 0.970 300 F CB 1.102 40.026 39.000 -0.126 0.000 1.234 300 F HN 0.362 nan 8.300 nan 0.000 0.453 301 D N 5.611 125.977 120.400 -0.057 0.000 2.767 301 D HA 0.392 5.032 4.640 0.000 0.000 0.241 301 D C -0.908 175.220 176.300 -0.287 0.000 1.187 301 D CA 0.175 54.091 54.000 -0.138 0.000 0.999 301 D CB 0.082 40.858 40.800 -0.040 0.000 1.042 301 D HN 0.262 nan 8.370 nan 0.000 0.510 302 V N -0.639 118.983 119.914 -0.485 0.000 3.078 302 V HA 0.777 4.897 4.120 0.000 0.000 0.311 302 V C -2.685 173.230 176.094 -0.299 0.000 1.138 302 V CA -2.169 59.867 62.300 -0.441 0.000 1.007 302 V CB 1.481 32.885 31.823 -0.698 0.000 1.045 302 V HN -0.021 nan 8.190 nan 0.000 0.432 303 P HA 0.212 nan 4.420 nan 0.000 0.269 303 P C 1.261 178.492 177.300 -0.114 0.000 1.215 303 P CA 0.399 63.427 63.100 -0.120 0.000 0.780 303 P CB 0.836 32.490 31.700 -0.077 0.000 0.898 304 V N 0.443 120.317 119.914 -0.066 0.000 2.317 304 V HA -0.277 3.843 4.120 0.000 0.000 0.251 304 V C 1.799 177.889 176.094 -0.007 0.000 1.065 304 V CA 2.299 64.581 62.300 -0.030 0.000 1.049 304 V CB -1.510 30.308 31.823 -0.008 0.000 0.651 304 V HN 0.677 nan 8.190 nan 0.000 0.450 305 E N 1.384 121.578 120.200 -0.009 0.000 2.427 305 E HA -0.174 4.176 4.350 0.000 0.000 0.196 305 E C 2.005 178.619 176.600 0.024 0.000 1.028 305 E CA 0.927 57.335 56.400 0.013 0.000 0.864 305 E CB -0.394 29.311 29.700 0.007 0.000 0.813 305 E HN 0.705 nan 8.360 nan 0.000 0.514 306 R N 0.581 121.080 120.500 -0.003 0.000 2.300 306 R HA 0.161 4.501 4.340 0.000 0.000 0.199 306 R C 2.171 178.516 176.300 0.075 0.000 0.920 306 R CA 0.313 56.420 56.100 0.012 0.000 1.046 306 R CB 0.224 30.492 30.300 -0.052 0.000 0.984 306 R HN 0.012 nan 8.270 nan 0.000 0.493 307 V N 1.218 121.183 119.914 0.086 0.000 2.283 307 V HA -0.231 3.889 4.120 0.000 0.000 0.243 307 V C 2.563 178.933 176.094 0.461 0.000 1.039 307 V CA 1.675 64.134 62.300 0.266 0.000 1.016 307 V CB -0.414 31.567 31.823 0.262 0.000 0.650 307 V HN 0.272 nan 8.190 nan 0.000 0.449 308 Q N -0.006 119.986 119.800 0.320 0.000 2.079 308 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 308 Q C 0.083 176.245 176.000 0.270 0.000 0.974 308 Q CA 2.090 58.079 55.803 0.310 0.000 0.840 308 Q CB -1.303 27.538 28.738 0.172 0.000 0.898 308 Q HN 0.461 nan 8.270 nan 0.000 0.430 309 P HA -0.125 nan 4.420 nan 0.000 0.218 309 P C 1.112 178.502 177.300 0.150 0.000 1.149 309 P CA 0.915 64.101 63.100 0.143 0.000 0.817 309 P CB -0.400 31.365 31.700 0.109 0.000 0.785 310 F N -0.732 119.273 119.950 0.091 0.000 2.069 310 F HA -0.258 4.269 4.527 0.000 0.000 0.298 310 F C 2.027 177.823 175.800 -0.006 0.000 1.113 310 F CA 1.633 59.652 58.000 0.033 0.000 1.214 310 F CB -1.011 38.044 39.000 0.092 0.000 0.978 310 F HN -0.140 nan 8.300 nan 0.000 0.474 311 Y N 0.407 120.760 120.300 0.087 0.000 2.224 311 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 311 Y C 2.641 178.465 175.900 -0.126 0.000 1.146 311 Y CA 1.390 59.451 58.100 -0.066 0.000 1.182 311 Y CB -1.258 37.267 38.460 0.107 0.000 0.983 311 Y HN 0.200 nan 8.280 nan 0.000 0.524 312 A N 0.043 122.919 122.820 0.092 0.000 1.902 312 A HA -0.168 4.152 4.320 0.000 0.000 0.217 312 A C 2.453 180.011 177.584 -0.043 0.000 1.181 312 A CA 1.880 53.938 52.037 0.034 0.000 0.623 312 A CB -1.239 17.790 19.000 0.049 0.000 0.818 312 A HN 0.411 nan 8.150 nan 0.000 0.443 313 A N -0.559 122.189 122.820 -0.121 0.000 1.877 313 A HA -0.033 4.287 4.320 0.000 0.000 0.216 313 A C 2.118 179.566 177.584 -0.226 0.000 1.186 313 A CA 1.731 53.665 52.037 -0.171 0.000 0.620 313 A CB -0.662 18.207 19.000 -0.218 0.000 0.822 313 A HN 0.665 nan 8.150 nan 0.000 0.443 314 L N -0.135 120.838 121.223 -0.417 0.000 2.042 314 L HA -0.143 4.197 4.340 0.000 0.000 0.210 314 L C 2.248 179.043 176.870 -0.124 0.000 1.076 314 L CA 2.689 57.297 54.840 -0.386 0.000 0.749 314 L CB -0.626 41.066 42.059 -0.611 0.000 0.893 314 L HN 0.417 nan 8.230 nan 0.000 0.432 315 K N -0.680 119.681 120.400 -0.066 0.000 2.097 315 K HA -0.140 4.180 4.320 0.000 0.000 0.205 315 K C 1.988 178.595 176.600 0.011 0.000 1.050 315 K CA 1.214 57.501 56.287 0.001 0.000 0.938 315 K CB -0.060 32.455 32.500 0.024 0.000 0.718 315 K HN 0.297 nan 8.250 nan 0.000 0.442 316 E N -0.115 120.092 120.200 0.012 0.000 2.077 316 E HA -0.196 4.155 4.350 0.000 0.000 0.193 316 E C 1.847 178.495 176.600 0.080 0.000 0.989 316 E CA 0.959 57.381 56.400 0.037 0.000 0.800 316 E CB -0.371 29.349 29.700 0.033 0.000 0.746 316 E HN 0.318 nan 8.360 nan 0.000 0.452 317 F N 1.532 121.417 119.950 -0.108 0.000 2.102 317 F HA -0.190 4.337 4.527 0.000 0.000 0.298 317 F C 2.277 178.024 175.800 -0.088 0.000 1.105 317 F CA 0.945 58.874 58.000 -0.119 0.000 1.239 317 F CB -0.480 38.396 39.000 -0.207 0.000 0.991 317 F HN -0.214 nan 8.300 nan 0.000 0.474 318 V N 0.434 120.272 119.914 -0.127 0.000 2.343 318 V HA -0.278 3.842 4.120 0.000 0.000 0.247 318 V C 2.119 178.176 176.094 -0.063 0.000 1.051 318 V CA 2.159 64.374 62.300 -0.142 0.000 1.036 318 V CB -0.722 31.101 31.823 -0.000 0.000 0.654 318 V HN 0.250 nan 8.190 nan 0.000 0.451 319 D N -0.107 120.280 120.400 -0.022 0.000 2.144 319 D HA -0.133 4.507 4.640 0.000 0.000 0.199 319 D C 2.126 178.416 176.300 -0.015 0.000 0.984 319 D CA 1.084 55.086 54.000 0.002 0.000 0.834 319 D CB -0.170 40.638 40.800 0.014 0.000 0.955 319 D HN 0.311 nan 8.370 nan 0.000 0.465 320 L N 0.031 121.225 121.223 -0.047 0.000 2.093 320 L HA -0.089 4.251 4.340 0.000 0.000 0.208 320 L C 2.438 179.238 176.870 -0.116 0.000 1.085 320 L CA 0.702 55.508 54.840 -0.056 0.000 0.755 320 L CB -0.176 41.866 42.059 -0.029 0.000 0.904 320 L HN 0.070 nan 8.230 nan 0.000 0.435 321 M N -0.683 118.781 119.600 -0.226 0.000 2.159 321 M HA -0.197 4.284 4.480 0.000 0.000 0.263 321 M C 1.483 177.753 176.300 -0.051 0.000 1.063 321 M CA 1.421 56.534 55.300 -0.313 0.000 1.110 321 M CB -0.439 31.866 32.600 -0.490 0.000 1.374 321 M HN 0.262 nan 8.290 nan 0.000 0.411 322 N N 0.242 118.997 118.700 0.090 0.000 2.463 322 N HA 0.003 4.743 4.740 0.000 0.000 0.181 322 N C 0.547 176.125 175.510 0.114 0.000 1.078 322 N CA 0.197 53.361 53.050 0.189 0.000 0.902 322 N CB -0.042 38.526 38.487 0.135 0.000 0.970 322 N HN 0.121 nan 8.380 nan 0.000 0.451 323 S N 0.716 116.451 115.700 0.058 0.000 2.560 323 S HA 0.208 4.678 4.470 0.000 0.000 0.284 323 S C 1.571 176.211 174.600 0.068 0.000 1.327 323 S CA 0.044 58.273 58.200 0.048 0.000 1.055 323 S CB 0.941 64.155 63.200 0.024 0.000 0.868 323 S HN 0.431 nan 8.310 nan 0.000 0.506 324 K N 3.442 123.881 120.400 0.064 0.000 2.211 324 K HA -0.103 4.217 4.320 0.000 0.000 0.204 324 K C 1.600 178.252 176.600 0.087 0.000 1.047 324 K CA 1.924 58.255 56.287 0.074 0.000 0.935 324 K CB -0.830 31.704 32.500 0.057 0.000 0.728 324 K HN 0.857 nan 8.250 nan 0.000 0.452 325 E N 0.239 120.482 120.200 0.072 0.000 2.274 325 E HA -0.041 4.309 4.350 0.000 0.000 0.194 325 E C 1.956 178.613 176.600 0.094 0.000 0.996 325 E CA 1.188 57.637 56.400 0.081 0.000 0.840 325 E CB 0.156 29.891 29.700 0.058 0.000 0.772 325 E HN 0.575 nan 8.360 nan 0.000 0.491 326 S N 0.672 116.416 115.700 0.073 0.000 2.427 326 S HA -0.014 4.456 4.470 0.000 0.000 0.224 326 S C 0.953 175.627 174.600 0.122 0.000 1.047 326 S CA 0.285 58.509 58.200 0.039 0.000 0.953 326 S CB 0.212 63.379 63.200 -0.055 0.000 0.824 326 S HN 0.257 nan 8.310 nan 0.000 0.502 327 K N 0.447 120.954 120.400 0.178 0.000 2.098 327 K HA 0.454 4.774 4.320 0.000 0.000 0.261 327 K C -1.227 175.608 176.600 0.391 0.000 0.987 327 K CA -0.548 55.919 56.287 0.299 0.000 0.916 327 K CB 0.913 33.642 32.500 0.382 0.000 1.039 327 K HN 0.099 nan 8.250 nan 0.000 0.455 328 F N 1.997 122.136 119.950 0.314 0.000 2.467 328 F HA 0.307 4.834 4.527 0.000 0.000 0.336 328 F C -0.907 175.078 175.800 0.309 0.000 1.123 328 F CA -0.201 57.950 58.000 0.251 0.000 0.964 328 F CB 1.775 40.873 39.000 0.163 0.000 1.136 328 F HN 0.772 nan 8.300 nan 0.000 0.447 329 T N 3.904 118.214 114.554 -0.406 0.000 2.885 329 T HA 0.837 5.187 4.350 0.000 0.000 0.285 329 T C -0.879 173.634 174.700 -0.311 0.000 1.019 329 T CA -0.535 61.433 62.100 -0.220 0.000 1.010 329 T CB 1.731 70.513 68.868 -0.143 0.000 1.022 329 T HN 0.679 nan 8.240 nan 0.000 0.466 330 F N -1.409 118.364 119.950 -0.296 0.000 2.773 330 F HA 0.801 5.328 4.527 0.000 0.000 0.314 330 F C -1.342 174.408 175.800 -0.082 0.000 1.160 330 F CA -1.461 56.420 58.000 -0.198 0.000 0.920 330 F CB 1.780 40.726 39.000 -0.090 0.000 1.323 330 F HN 0.759 nan 8.300 nan 0.000 0.457 331 K N 2.330 122.738 120.400 0.013 0.000 2.463 331 K HA 0.555 4.875 4.320 0.000 0.000 0.255 331 K C -1.214 175.414 176.600 0.046 0.000 0.942 331 K CA -0.651 55.587 56.287 -0.082 0.000 0.814 331 K CB 1.609 34.076 32.500 -0.055 0.000 1.122 331 K HN 0.795 nan 8.250 nan 0.000 0.425 332 M N 3.148 122.746 119.600 -0.004 0.000 2.228 332 M HA 0.144 4.624 4.480 0.000 0.000 0.351 332 M C -0.076 176.232 176.300 0.014 0.000 1.233 332 M CA -0.013 55.331 55.300 0.073 0.000 1.129 332 M CB 0.479 33.111 32.600 0.054 0.000 1.604 332 M HN 0.526 nan 8.290 nan 0.000 0.457 333 N N 3.024 121.739 118.700 0.026 0.000 2.443 333 N HA 0.512 5.252 4.740 0.000 0.000 0.293 333 N C -2.625 172.867 175.510 -0.029 0.000 1.159 333 N CA -1.678 51.366 53.050 -0.009 0.000 0.904 333 N CB 0.838 39.326 38.487 0.001 0.000 1.214 333 N HN 0.228 nan 8.380 nan 0.000 0.513 334 P HA 0.044 nan 4.420 nan 0.000 0.262 334 P C 0.802 178.074 177.300 -0.046 0.000 1.182 334 P CA 0.956 64.008 63.100 -0.080 0.000 0.761 334 P CB 0.220 31.873 31.700 -0.078 0.000 0.795 335 G N 2.073 110.861 108.800 -0.021 0.000 2.213 335 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 335 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 335 G C -0.108 174.780 174.900 -0.021 0.000 0.991 335 G CA -0.360 44.730 45.100 -0.017 0.000 0.629 335 G HN 0.495 nan 8.290 nan 0.000 0.517 336 D N 0.516 120.934 120.400 0.030 0.000 2.345 336 D HA 0.531 5.171 4.640 0.000 0.000 0.247 336 D C 0.317 176.684 176.300 0.111 0.000 1.108 336 D CA 0.190 54.223 54.000 0.055 0.000 0.894 336 D CB 1.914 42.764 40.800 0.083 0.000 1.203 336 D HN 0.266 nan 8.370 nan 0.000 0.430 337 V N 3.046 123.007 119.914 0.078 0.000 2.588 337 V HA 0.408 4.528 4.120 0.000 0.000 0.304 337 V C 0.228 176.406 176.094 0.140 0.000 1.042 337 V CA -0.972 61.392 62.300 0.107 0.000 0.877 337 V CB 1.548 33.398 31.823 0.044 0.000 0.996 337 V HN 0.385 nan 8.190 nan 0.000 0.425 338 I N 1.907 122.600 120.570 0.207 0.000 2.412 338 I HA 0.897 5.067 4.170 0.000 0.000 0.296 338 I C 0.060 176.362 176.117 0.308 0.000 0.987 338 I CA -0.262 61.200 61.300 0.270 0.000 1.180 338 I CB 2.100 40.313 38.000 0.355 0.000 1.340 338 I HN 0.703 nan 8.210 nan 0.000 0.455 339 T N 3.592 118.335 114.554 0.316 0.000 2.841 339 T HA 0.763 5.113 4.350 0.000 0.000 0.285 339 T C -0.780 174.083 174.700 0.273 0.000 0.991 339 T CA -0.565 61.680 62.100 0.242 0.000 0.966 339 T CB 1.168 70.265 68.868 0.382 0.000 0.962 339 T HN 0.725 nan 8.240 nan 0.000 0.438 340 F N -0.298 119.657 119.950 0.009 0.000 2.645 340 F HA 0.687 5.214 4.527 0.000 0.000 0.310 340 F C -1.003 174.780 175.800 -0.029 0.000 1.102 340 F CA -1.333 56.676 58.000 0.016 0.000 0.952 340 F CB 1.097 40.136 39.000 0.065 0.000 1.326 340 F HN 0.439 nan 8.300 nan 0.000 0.456 341 D N 1.919 122.486 120.400 0.279 0.000 2.359 341 D HA 0.069 4.709 4.640 0.000 0.000 0.250 341 D C 0.396 176.871 176.300 0.293 0.000 1.264 341 D CA 0.429 54.583 54.000 0.257 0.000 0.911 341 D CB 0.474 41.521 40.800 0.411 0.000 1.056 341 D HN 0.757 nan 8.370 nan 0.000 0.499 342 N N 3.219 121.993 118.700 0.124 0.000 2.515 342 N HA -0.057 4.684 4.740 0.000 0.000 0.185 342 N C 0.743 176.509 175.510 0.427 0.000 1.109 342 N CA 0.508 53.707 53.050 0.249 0.000 0.903 342 N CB 0.075 38.612 38.487 0.082 0.000 0.969 342 N HN 0.441 nan 8.380 nan 0.000 0.450 343 W N 0.170 121.572 121.300 0.171 0.000 2.640 343 W HA 0.308 4.968 4.660 0.000 0.000 0.268 343 W C 2.311 178.873 176.519 0.073 0.000 1.263 343 W CA -0.085 57.348 57.345 0.147 0.000 1.344 343 W CB -0.274 29.319 29.460 0.221 0.000 1.093 343 W HN 0.150 nan 8.180 nan 0.000 0.603 344 R N -0.826 119.750 120.500 0.125 0.000 2.140 344 R HA 0.114 4.455 4.340 0.000 0.000 0.200 344 R C 0.254 176.406 176.300 -0.246 0.000 1.069 344 R CA 0.159 55.969 56.100 -0.483 0.000 1.088 344 R CB -0.520 29.229 30.300 -0.917 0.000 1.012 344 R HN -0.184 nan 8.270 nan 0.000 0.500 345 L N 1.844 123.067 121.223 -0.001 0.000 2.436 345 L HA 0.284 4.624 4.340 0.000 0.000 0.265 345 L C -0.545 176.411 176.870 0.143 0.000 1.168 345 L CA 0.041 54.914 54.840 0.055 0.000 0.815 345 L CB 1.199 43.373 42.059 0.192 0.000 1.109 345 L HN 0.104 nan 8.230 nan 0.000 0.462 346 L N 2.838 124.091 121.223 0.051 0.000 2.330 346 L HA 0.595 4.936 4.340 0.000 0.000 0.271 346 L C -0.229 176.781 176.870 0.233 0.000 1.013 346 L CA -0.457 54.458 54.840 0.125 0.000 0.816 346 L CB 1.484 43.559 42.059 0.026 0.000 1.287 346 L HN 0.634 nan 8.230 nan 0.000 0.435 347 H N -0.115 119.030 119.070 0.125 0.000 2.946 347 H HA 0.939 5.495 4.556 0.000 0.000 0.365 347 H C -0.864 174.508 175.328 0.074 0.000 1.197 347 H CA -1.025 55.093 56.048 0.117 0.000 1.131 347 H CB 1.893 31.575 29.762 -0.134 0.000 1.849 347 H HN 0.667 nan 8.280 nan 0.000 0.555 348 G N 0.220 109.038 108.800 0.029 0.000 2.645 348 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 348 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 348 G C -1.528 173.344 174.900 -0.047 0.000 1.415 348 G CA -1.230 43.818 45.100 -0.087 0.000 0.785 348 G HN 0.940 nan 8.290 nan 0.000 0.483 349 R N -0.704 119.764 120.500 -0.052 0.000 2.668 349 R HA 0.694 5.034 4.340 0.000 0.000 0.272 349 R C -0.650 175.621 176.300 -0.049 0.000 1.019 349 R CA -1.018 55.055 56.100 -0.045 0.000 0.894 349 R CB 1.748 32.070 30.300 0.036 0.000 1.228 349 R HN 0.481 nan 8.270 nan 0.000 0.460 350 R N 1.116 121.587 120.500 -0.048 0.000 2.582 350 R HA 0.215 4.555 4.340 0.000 0.000 0.271 350 R C 0.082 176.420 176.300 0.063 0.000 1.078 350 R CA -0.029 56.057 56.100 -0.023 0.000 1.127 350 R CB 1.111 31.388 30.300 -0.038 0.000 1.038 350 R HN 0.907 nan 8.270 nan 0.000 0.500 351 S N 1.702 117.425 115.700 0.038 0.000 2.589 351 S HA 0.155 4.626 4.470 0.000 0.000 0.265 351 S C -0.405 174.282 174.600 0.144 0.000 1.342 351 S CA -0.321 57.907 58.200 0.046 0.000 1.005 351 S CB 0.414 63.590 63.200 -0.040 0.000 0.909 351 S HN 0.598 nan 8.310 nan 0.000 0.555 352 Y N -1.861 118.425 120.300 -0.023 0.000 2.728 352 Y HA 0.707 5.257 4.550 0.000 0.000 0.330 352 Y C -0.935 174.957 175.900 -0.013 0.000 1.234 352 Y CA -1.456 56.633 58.100 -0.019 0.000 1.070 352 Y CB 0.613 39.064 38.460 -0.015 0.000 1.300 352 Y HN 0.607 nan 8.280 nan 0.000 0.467 353 E N 1.367 121.617 120.200 0.084 0.000 2.197 353 E HA 0.589 4.939 4.350 0.000 0.000 0.281 353 E C -0.614 175.972 176.600 -0.022 0.000 0.995 353 E CA -0.916 55.474 56.400 -0.017 0.000 0.808 353 E CB 1.686 31.406 29.700 0.033 0.000 1.093 353 E HN 0.786 nan 8.360 nan 0.000 0.394 354 A N 2.558 125.318 122.820 -0.100 0.000 2.425 354 A HA 0.593 4.913 4.320 0.000 0.000 0.242 354 A C 0.437 178.025 177.584 0.006 0.000 1.077 354 A CA 0.532 52.539 52.037 -0.051 0.000 0.781 354 A CB 0.613 19.569 19.000 -0.073 0.000 1.020 354 A HN 0.689 nan 8.150 nan 0.000 0.494 355 G N -1.447 107.368 108.800 0.025 0.000 2.749 355 G HA2 0.467 4.427 3.960 0.000 0.000 0.300 355 G HA3 0.467 4.427 3.960 0.000 0.000 0.300 355 G C 0.589 175.500 174.900 0.017 0.000 1.352 355 G CA 0.545 45.659 45.100 0.023 0.000 0.789 355 G HN 1.200 nan 8.290 nan 0.000 0.509 356 T N -2.204 112.358 114.554 0.013 0.000 2.942 356 T HA 0.199 4.549 4.350 0.000 0.000 0.265 356 T C 0.541 175.247 174.700 0.009 0.000 1.062 356 T CA 1.086 63.191 62.100 0.008 0.000 1.139 356 T CB 0.039 68.910 68.868 0.005 0.000 0.883 356 T HN 0.343 nan 8.240 nan 0.000 0.468 357 E N 0.410 120.618 120.200 0.014 0.000 2.334 357 E HA 0.471 4.821 4.350 0.000 0.000 0.256 357 E C -0.319 176.296 176.600 0.024 0.000 0.958 357 E CA -1.162 55.245 56.400 0.012 0.000 0.821 357 E CB 1.157 30.862 29.700 0.008 0.000 1.269 357 E HN 0.115 nan 8.360 nan 0.000 0.413 358 I N 2.228 122.809 120.570 0.017 0.000 2.452 358 I HA -0.034 4.136 4.170 0.000 0.000 0.287 358 I C 1.440 177.580 176.117 0.038 0.000 1.079 358 I CA 0.513 61.830 61.300 0.027 0.000 1.387 358 I CB 0.199 38.191 38.000 -0.014 0.000 1.404 358 I HN 0.453 nan 8.210 nan 0.000 0.522 359 S N 6.403 122.141 115.700 0.063 0.000 2.524 359 S HA 0.232 4.702 4.470 0.000 0.000 0.215 359 S C 0.691 175.279 174.600 -0.021 0.000 0.986 359 S CA -0.347 57.873 58.200 0.035 0.000 0.911 359 S CB 0.585 63.826 63.200 0.069 0.000 0.805 359 S HN 0.718 nan 8.310 nan 0.000 0.501 360 R N 0.257 120.747 120.500 -0.017 0.000 2.535 360 R HA 0.355 4.695 4.340 0.000 0.000 0.274 360 R C -2.167 174.158 176.300 0.042 0.000 1.090 360 R CA -0.403 55.635 56.100 -0.103 0.000 0.930 360 R CB 1.316 31.344 30.300 -0.452 0.000 1.223 360 R HN 0.550 nan 8.270 nan 0.000 0.441 361 H N 5.845 124.860 119.070 -0.092 0.000 3.224 361 H HA 0.333 4.889 4.556 0.000 0.000 0.331 361 H C -1.457 173.815 175.328 -0.094 0.000 1.002 361 H CA -0.635 55.377 56.048 -0.059 0.000 1.473 361 H CB 1.042 30.767 29.762 -0.062 0.000 1.830 361 H HN 0.371 nan 8.280 nan 0.000 0.485 362 L N 3.655 124.954 121.223 0.127 0.000 2.334 362 L HA 0.439 4.779 4.340 0.000 0.000 0.273 362 L C -0.073 176.798 176.870 0.003 0.000 1.013 362 L CA -0.794 54.024 54.840 -0.036 0.000 0.816 362 L CB 2.217 44.314 42.059 0.063 0.000 1.278 362 L HN 0.599 nan 8.230 nan 0.000 0.431 363 E N 0.773 120.867 120.200 -0.177 0.000 2.151 363 E HA 0.586 4.936 4.350 0.000 0.000 0.275 363 E C -0.742 175.655 176.600 -0.339 0.000 0.936 363 E CA -0.484 55.817 56.400 -0.164 0.000 0.777 363 E CB 1.879 31.502 29.700 -0.129 0.000 1.108 363 E HN 0.773 nan 8.360 nan 0.000 0.401 364 G N 1.979 110.273 108.800 -0.842 0.000 2.537 364 G HA2 0.810 4.770 3.960 0.000 0.000 0.308 364 G HA3 0.810 4.770 3.960 0.000 0.000 0.308 364 G C -1.321 172.430 174.900 -1.915 0.000 1.237 364 G CA -0.208 43.944 45.100 -1.580 0.000 0.968 364 G HN 0.650 nan 8.290 nan 0.000 0.481 365 A N -0.466 121.622 122.820 -1.219 0.000 2.599 365 A HA 0.810 5.130 4.320 0.000 0.000 0.290 365 A C -2.104 175.252 177.584 -0.379 0.000 1.101 365 A CA -0.702 50.914 52.037 -0.702 0.000 0.674 365 A CB 0.979 19.778 19.000 -0.336 0.000 1.277 365 A HN 0.707 nan 8.150 nan 0.000 0.419 366 Y N -0.945 119.445 120.300 0.151 0.000 2.570 366 Y HA 0.814 5.364 4.550 0.000 0.000 0.345 366 Y C 0.484 176.423 175.900 0.065 0.000 1.014 366 Y CA -0.321 57.862 58.100 0.138 0.000 1.063 366 Y CB 2.322 40.988 38.460 0.343 0.000 1.272 366 Y HN 1.176 nan 8.280 nan 0.000 0.477 367 A N 0.736 123.602 122.820 0.078 0.000 2.539 367 A HA 0.463 4.783 4.320 0.000 0.000 0.296 367 A C -1.573 175.816 177.584 -0.326 0.000 1.073 367 A CA -0.785 51.195 52.037 -0.095 0.000 0.700 367 A CB 1.495 20.362 19.000 -0.222 0.000 1.296 367 A HN 0.687 nan 8.150 nan 0.000 0.405 368 D N 0.486 120.686 120.400 -0.333 0.000 2.304 368 D HA 0.105 4.745 4.640 0.000 0.000 0.250 368 D C 0.392 176.481 176.300 -0.352 0.000 1.107 368 D CA -0.202 53.563 54.000 -0.392 0.000 0.885 368 D CB 0.744 41.411 40.800 -0.221 0.000 1.192 368 D HN 0.598 nan 8.370 nan 0.000 0.436 369 W N 1.948 122.991 121.300 -0.428 0.000 2.350 369 W HA -0.154 4.506 4.660 0.000 0.000 0.289 369 W C 1.770 178.155 176.519 -0.223 0.000 1.215 369 W CA 0.081 57.187 57.345 -0.398 0.000 1.236 369 W CB 0.307 29.425 29.460 -0.570 0.000 1.130 369 W HN 0.473 nan 8.180 nan 0.000 0.541 370 D N -0.621 119.843 120.400 0.106 0.000 2.178 370 D HA -0.147 4.493 4.640 0.000 0.000 0.202 370 D C 2.217 178.513 176.300 -0.007 0.000 0.974 370 D CA 1.194 55.248 54.000 0.089 0.000 0.841 370 D CB -0.593 40.272 40.800 0.108 0.000 0.953 370 D HN 0.020 nan 8.370 nan 0.000 0.478 371 V N 0.473 120.314 119.914 -0.121 0.000 2.358 371 V HA -0.170 3.950 4.120 0.000 0.000 0.246 371 V C 2.584 178.537 176.094 -0.236 0.000 1.047 371 V CA 0.905 63.044 62.300 -0.268 0.000 1.035 371 V CB -0.296 31.211 31.823 -0.528 0.000 0.658 371 V HN 0.057 nan 8.190 nan 0.000 0.452 372 V N -0.627 119.149 119.914 -0.231 0.000 2.358 372 V HA -0.247 3.873 4.120 0.000 0.000 0.246 372 V C 2.495 178.511 176.094 -0.129 0.000 1.047 372 V CA 1.735 63.882 62.300 -0.255 0.000 1.035 372 V CB -0.568 30.996 31.823 -0.433 0.000 0.658 372 V HN 0.395 nan 8.190 nan 0.000 0.452 373 M N -0.237 119.365 119.600 0.005 0.000 2.175 373 M HA -0.111 4.369 4.480 0.000 0.000 0.264 373 M C 2.515 178.777 176.300 -0.063 0.000 1.063 373 M CA 1.824 57.109 55.300 -0.024 0.000 1.119 373 M CB -1.523 31.118 32.600 0.070 0.000 1.377 373 M HN 0.473 nan 8.290 nan 0.000 0.415 374 S N 0.240 115.916 115.700 -0.040 0.000 2.359 374 S HA -0.217 4.253 4.470 0.000 0.000 0.224 374 S C 2.117 176.687 174.600 -0.050 0.000 1.035 374 S CA 1.782 59.962 58.200 -0.033 0.000 1.018 374 S CB -0.117 63.066 63.200 -0.028 0.000 0.876 374 S HN 0.355 nan 8.310 nan 0.000 0.448 375 R N 0.756 121.204 120.500 -0.086 0.000 2.081 375 R HA 0.042 4.382 4.340 0.000 0.000 0.235 375 R C 2.176 178.437 176.300 -0.065 0.000 1.131 375 R CA 1.557 57.612 56.100 -0.076 0.000 0.960 375 R CB -1.222 29.012 30.300 -0.111 0.000 0.856 375 R HN 0.491 nan 8.270 nan 0.000 0.436 376 L N 0.678 121.826 121.223 -0.125 0.000 2.017 376 L HA -0.070 4.271 4.340 0.000 0.000 0.208 376 L C 2.019 178.854 176.870 -0.059 0.000 1.073 376 L CA 1.828 56.577 54.840 -0.153 0.000 0.745 376 L CB -0.514 41.297 42.059 -0.414 0.000 0.894 376 L HN 0.120 nan 8.230 nan 0.000 0.432 377 R N -0.523 119.955 120.500 -0.037 0.000 2.091 377 R HA -0.145 4.195 4.340 0.000 0.000 0.238 377 R C 2.304 178.638 176.300 0.057 0.000 1.136 377 R CA 2.039 58.200 56.100 0.102 0.000 0.959 377 R CB -0.529 29.822 30.300 0.085 0.000 0.856 377 R HN 0.419 nan 8.270 nan 0.000 0.437 378 I N 0.677 121.258 120.570 0.017 0.000 2.252 378 I HA -0.283 3.888 4.170 0.000 0.000 0.245 378 I C 2.208 178.319 176.117 -0.011 0.000 1.102 378 I CA 1.227 62.530 61.300 0.006 0.000 1.385 378 I CB -0.211 37.793 38.000 0.006 0.000 1.064 378 I HN 0.148 nan 8.210 nan 0.000 0.414 379 L N 0.257 121.478 121.223 -0.003 0.000 2.046 379 L HA -0.214 4.127 4.340 0.000 0.000 0.208 379 L C 2.790 179.537 176.870 -0.205 0.000 1.077 379 L CA 1.261 56.089 54.840 -0.021 0.000 0.747 379 L CB -0.560 41.557 42.059 0.097 0.000 0.896 379 L HN 0.229 nan 8.230 nan 0.000 0.432 380 R N -0.415 119.941 120.500 -0.241 0.000 2.091 380 R HA -0.230 4.110 4.340 0.000 0.000 0.238 380 R C 2.466 178.608 176.300 -0.264 0.000 1.136 380 R CA 2.037 57.852 56.100 -0.474 0.000 0.959 380 R CB -0.280 30.005 30.300 -0.025 0.000 0.856 380 R HN 0.231 nan 8.270 nan 0.000 0.437 381 Q N -0.131 119.601 119.800 -0.113 0.000 2.079 381 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 381 Q C 2.582 178.535 176.000 -0.078 0.000 0.974 381 Q CA 2.225 57.984 55.803 -0.073 0.000 0.840 381 Q CB -0.517 28.204 28.738 -0.028 0.000 0.898 381 Q HN 0.719 nan 8.270 nan 0.000 0.430 382 R N -0.257 120.198 120.500 -0.076 0.000 2.073 382 R HA -0.018 4.322 4.340 0.000 0.000 0.234 382 R C 2.542 178.800 176.300 -0.070 0.000 1.134 382 R CA 1.878 57.947 56.100 -0.052 0.000 0.952 382 R CB -1.626 28.658 30.300 -0.026 0.000 0.850 382 R HN 0.460 nan 8.270 nan 0.000 0.433 383 V N 1.352 121.185 119.914 -0.134 0.000 2.453 383 V HA -0.191 3.929 4.120 0.000 0.000 0.247 383 V C 2.241 178.267 176.094 -0.114 0.000 1.048 383 V CA 2.032 64.254 62.300 -0.130 0.000 1.049 383 V CB -0.342 31.351 31.823 -0.216 0.000 0.672 383 V HN 0.669 nan 8.190 nan 0.000 0.457 384 E N 0.458 120.571 120.200 -0.144 0.000 2.285 384 E HA -0.002 4.348 4.350 0.000 0.000 0.194 384 E C 1.195 177.763 176.600 -0.055 0.000 0.997 384 E CA 0.674 57.021 56.400 -0.089 0.000 0.845 384 E CB -0.225 29.419 29.700 -0.093 0.000 0.782 384 E HN 0.822 nan 8.360 nan 0.000 0.491 385 N N 0.000 118.669 118.700 -0.051 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 385 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667