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 3kzc_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GXXXXPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.655 176.870 -0.358 0.000 1.165 3 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 3 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 4 K N 1.000 121.215 120.400 -0.308 0.000 2.211 4 K HA 0.435 4.755 4.320 -0.000 0.000 0.275 4 K C -0.931 175.544 176.600 -0.208 0.000 1.024 4 K CA -0.467 55.676 56.287 -0.241 0.000 0.887 4 K CB 0.442 32.831 32.500 -0.185 0.000 1.084 4 K HN 0.294 nan 8.250 nan 0.000 0.463 5 H N 2.238 121.427 119.070 0.199 0.000 2.754 5 H HA 0.258 4.814 4.556 -0.000 0.000 0.352 5 H C -1.213 174.449 175.328 0.557 0.000 1.213 5 H CA -0.698 55.531 56.048 0.302 0.000 1.244 5 H CB 1.245 31.127 29.762 0.201 0.000 1.843 5 H HN 0.506 nan 8.280 nan 0.000 0.587 6 F N 2.428 122.656 119.950 0.464 0.000 2.449 6 F HA 0.256 4.783 4.527 -0.000 0.000 0.329 6 F C 0.009 175.911 175.800 0.171 0.000 1.245 6 F CA -0.310 57.876 58.000 0.310 0.000 1.193 6 F CB -0.385 38.663 39.000 0.079 0.000 1.425 6 F HN 0.309 nan 8.300 nan 0.000 0.544 7 L N 1.613 122.798 121.223 -0.062 0.000 2.202 7 L HA 0.205 4.545 4.340 -0.000 0.000 0.205 7 L C 0.329 177.039 176.870 -0.266 0.000 1.083 7 L CA 0.480 55.255 54.840 -0.107 0.000 0.790 7 L CB -0.153 41.914 42.059 0.014 0.000 0.942 7 L HN 0.321 nan 8.230 nan 0.000 0.452 8 N N -1.497 116.974 118.700 -0.381 0.000 2.504 8 N HA 0.088 4.828 4.740 -0.000 0.000 0.268 8 N C 0.479 175.707 175.510 -0.470 0.000 1.184 8 N CA 0.300 53.138 53.050 -0.353 0.000 0.875 8 N CB 1.955 40.395 38.487 -0.077 0.000 1.630 8 N HN -0.122 nan 8.380 nan 0.000 0.486 9 T N -1.423 112.880 114.554 -0.419 0.000 2.867 9 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 9 T C 1.486 176.092 174.700 -0.156 0.000 1.057 9 T CA 1.264 63.202 62.100 -0.270 0.000 1.136 9 T CB 0.081 68.872 68.868 -0.127 0.000 0.874 9 T HN 0.414 nan 8.240 nan 0.000 0.466 10 Q N 1.430 121.036 119.800 -0.324 0.000 2.297 10 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 10 Q C 1.442 177.279 176.000 -0.272 0.000 0.981 10 Q CA 1.519 57.031 55.803 -0.485 0.000 0.876 10 Q CB -0.517 27.470 28.738 -1.251 0.000 0.921 10 Q HN 0.566 nan 8.270 nan 0.000 0.446 11 D N -1.559 118.790 120.400 -0.085 0.000 2.323 11 D HA -0.043 4.597 4.640 -0.000 0.000 0.209 11 D C -0.535 175.874 176.300 0.182 0.000 0.973 11 D CA 0.322 54.359 54.000 0.063 0.000 0.874 11 D CB 0.041 40.934 40.800 0.155 0.000 0.930 11 D HN 0.202 nan 8.370 nan 0.000 0.521 12 W N 1.724 122.975 121.300 -0.081 0.000 2.449 12 W HA 0.301 4.961 4.660 -0.000 0.000 0.331 12 W C 0.898 177.395 176.519 -0.036 0.000 1.119 12 W CA -1.183 56.153 57.345 -0.016 0.000 1.240 12 W CB 0.640 30.139 29.460 0.065 0.000 1.251 12 W HN -0.305 nan 8.180 nan 0.000 0.576 13 S N 1.602 117.381 115.700 0.132 0.000 2.589 13 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 13 S C 1.263 175.927 174.600 0.106 0.000 1.342 13 S CA -0.346 57.894 58.200 0.067 0.000 1.005 13 S CB 1.201 64.410 63.200 0.015 0.000 0.909 13 S HN 0.516 nan 8.310 nan 0.000 0.555 14 R N 1.220 121.754 120.500 0.055 0.000 2.120 14 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 14 R C 2.242 178.579 176.300 0.062 0.000 1.123 14 R CA 1.906 58.036 56.100 0.050 0.000 0.975 14 R CB -1.503 28.808 30.300 0.019 0.000 0.866 14 R HN 0.830 nan 8.270 nan 0.000 0.446 15 A N 0.488 123.340 122.820 0.053 0.000 1.930 15 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 15 A C 1.907 179.543 177.584 0.087 0.000 1.175 15 A CA 1.527 53.593 52.037 0.049 0.000 0.627 15 A CB -0.381 18.635 19.000 0.026 0.000 0.815 15 A HN 0.539 nan 8.150 nan 0.000 0.443 16 E N -0.069 120.215 120.200 0.140 0.000 2.106 16 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 16 E C 1.876 178.664 176.600 0.312 0.000 0.984 16 E CA 0.918 57.472 56.400 0.257 0.000 0.806 16 E CB -0.256 29.650 29.700 0.343 0.000 0.750 16 E HN 0.601 nan 8.360 nan 0.000 0.458 17 L N 1.250 122.624 121.223 0.252 0.000 2.093 17 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 17 L C 1.893 178.806 176.870 0.072 0.000 1.085 17 L CA 0.805 55.731 54.840 0.144 0.000 0.755 17 L CB -0.304 41.817 42.059 0.104 0.000 0.904 17 L HN 0.082 nan 8.230 nan 0.000 0.435 18 D N 0.328 120.767 120.400 0.066 0.000 2.144 18 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 18 D C 2.221 178.537 176.300 0.027 0.000 0.978 18 D CA 1.446 55.465 54.000 0.032 0.000 0.833 18 D CB 0.082 40.896 40.800 0.024 0.000 0.961 18 D HN 0.287 nan 8.370 nan 0.000 0.470 19 A N 0.678 123.528 122.820 0.050 0.000 1.930 19 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 19 A C 2.384 179.983 177.584 0.024 0.000 1.175 19 A CA 0.703 52.762 52.037 0.036 0.000 0.627 19 A CB -0.627 18.409 19.000 0.060 0.000 0.815 19 A HN 0.177 nan 8.150 nan 0.000 0.443 20 L N -0.718 120.530 121.223 0.041 0.000 2.027 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 20 L C 2.548 179.399 176.870 -0.032 0.000 1.074 20 L CA 1.081 55.913 54.840 -0.013 0.000 0.745 20 L CB -0.534 41.468 42.059 -0.095 0.000 0.898 20 L HN 0.375 nan 8.230 nan 0.000 0.433 21 L N -0.860 120.349 121.223 -0.023 0.000 2.083 21 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 21 L C 2.565 179.419 176.870 -0.026 0.000 1.083 21 L CA 1.414 56.241 54.840 -0.022 0.000 0.752 21 L CB -0.753 41.297 42.059 -0.015 0.000 0.899 21 L HN 0.278 nan 8.230 nan 0.000 0.433 22 T N -1.562 112.973 114.554 -0.032 0.000 2.812 22 T HA -0.212 4.138 4.350 -0.000 0.000 0.264 22 T C 1.814 176.459 174.700 -0.091 0.000 1.042 22 T CA 1.122 63.192 62.100 -0.051 0.000 1.140 22 T CB -0.068 68.773 68.868 -0.044 0.000 0.870 22 T HN 0.174 nan 8.240 nan 0.000 0.445 23 Q N 1.536 121.272 119.800 -0.107 0.000 2.124 23 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 23 Q C 2.228 178.112 176.000 -0.193 0.000 0.977 23 Q CA 1.739 57.408 55.803 -0.223 0.000 0.850 23 Q CB -0.693 27.931 28.738 -0.190 0.000 0.901 23 Q HN 0.491 nan 8.270 nan 0.000 0.429 24 A N 0.150 122.958 122.820 -0.020 0.000 1.933 24 A HA -0.030 4.289 4.320 -0.000 0.000 0.218 24 A C 2.272 179.884 177.584 0.047 0.000 1.175 24 A CA 1.818 53.916 52.037 0.102 0.000 0.628 24 A CB -1.080 17.963 19.000 0.072 0.000 0.814 24 A HN 0.511 nan 8.150 nan 0.000 0.444 25 A N -0.595 122.206 122.820 -0.031 0.000 1.930 25 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 25 A C 2.190 179.722 177.584 -0.086 0.000 1.175 25 A CA 1.360 53.358 52.037 -0.065 0.000 0.627 25 A CB -0.521 18.444 19.000 -0.058 0.000 0.815 25 A HN 0.500 nan 8.150 nan 0.000 0.443 26 L N -1.719 119.432 121.223 -0.120 0.000 2.056 26 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 26 L C 2.424 179.240 176.870 -0.089 0.000 1.078 26 L CA 1.418 56.166 54.840 -0.154 0.000 0.749 26 L CB -0.290 41.607 42.059 -0.270 0.000 0.901 26 L HN 0.509 nan 8.230 nan 0.000 0.433 27 F N -0.089 119.832 119.950 -0.048 0.000 2.216 27 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 27 F C 2.579 178.330 175.800 -0.082 0.000 1.085 27 F CA 0.944 58.928 58.000 -0.027 0.000 1.326 27 F CB -0.012 39.003 39.000 0.025 0.000 1.027 27 F HN 0.038 nan 8.300 nan 0.000 0.497 28 K N 0.539 120.906 120.400 -0.055 0.000 2.283 28 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 28 K C 1.942 178.432 176.600 -0.183 0.000 1.048 28 K CA 0.917 56.944 56.287 -0.433 0.000 0.948 28 K CB 0.096 32.233 32.500 -0.604 0.000 0.742 28 K HN 0.208 nan 8.250 nan 0.000 0.458 29 R N -0.311 120.143 120.500 -0.078 0.000 2.156 29 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 29 R C -0.083 176.217 176.300 0.000 0.000 1.040 29 R CA 0.477 56.551 56.100 -0.042 0.000 1.013 29 R CB 0.280 30.554 30.300 -0.043 0.000 0.931 29 R HN 0.078 nan 8.270 nan 0.000 0.465 30 N N 1.305 120.030 118.700 0.043 0.000 2.716 30 N HA 0.034 4.774 4.740 -0.000 0.000 0.253 30 N C 0.137 175.735 175.510 0.146 0.000 1.170 30 N CA -0.084 53.009 53.050 0.073 0.000 0.807 30 N CB 1.609 40.134 38.487 0.062 0.000 1.183 30 N HN 0.188 nan 8.380 nan 0.000 0.524 31 K N 0.624 121.083 120.400 0.098 0.000 2.155 31 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 31 K C 0.242 176.847 176.600 0.008 0.000 1.052 31 K CA 0.582 56.918 56.287 0.082 0.000 0.948 31 K CB 0.299 32.842 32.500 0.071 0.000 0.728 31 K HN 0.263 nan 8.250 nan 0.000 0.448 32 L N 1.611 122.837 121.223 0.005 0.000 2.305 32 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 32 L C 0.431 177.301 176.870 0.001 0.000 1.085 32 L CA -0.441 54.370 54.840 -0.049 0.000 0.813 32 L CB 1.565 43.589 42.059 -0.058 0.000 1.157 32 L HN 0.332 nan 8.230 nan 0.000 0.436 33 G N 0.293 109.076 108.800 -0.030 0.000 2.663 33 G HA2 0.427 4.387 3.960 -0.000 0.000 0.299 33 G HA3 0.427 4.387 3.960 -0.000 0.000 0.299 33 G C -0.372 174.526 174.900 -0.003 0.000 1.372 33 G CA 0.056 45.178 45.100 0.038 0.000 0.781 33 G HN 0.490 nan 8.290 nan 0.000 0.491 34 S N -1.455 114.265 115.700 0.034 0.000 2.730 34 S HA 0.184 4.654 4.470 -0.000 0.000 0.244 34 S C 0.881 175.506 174.600 0.041 0.000 1.022 34 S CA 0.100 58.311 58.200 0.019 0.000 1.014 34 S CB 0.859 64.070 63.200 0.018 0.000 0.963 34 S HN 0.433 nan 8.310 nan 0.000 0.540 35 E N 1.773 122.019 120.200 0.076 0.000 2.267 35 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 35 E C 0.958 177.598 176.600 0.067 0.000 0.998 35 E CA 0.982 57.440 56.400 0.097 0.000 0.830 35 E CB -0.277 29.534 29.700 0.185 0.000 0.751 35 E HN 0.583 nan 8.360 nan 0.000 0.491 36 L N 0.101 121.347 121.223 0.038 0.000 3.168 36 L HA 0.204 4.544 4.340 -0.000 0.000 0.277 36 L C 0.268 177.160 176.870 0.038 0.000 1.245 36 L CA -0.453 54.412 54.840 0.041 0.000 1.035 36 L CB 0.280 42.358 42.059 0.031 0.000 1.399 36 L HN -0.087 nan 8.230 nan 0.000 0.580 37 K N 1.295 121.713 120.400 0.029 0.000 2.466 37 K HA 0.089 4.409 4.320 -0.000 0.000 0.278 37 K C 1.294 177.917 176.600 0.039 0.000 1.048 37 K CA 1.135 57.438 56.287 0.026 0.000 1.088 37 K CB 0.234 32.746 32.500 0.020 0.000 0.884 37 K HN 0.323 nan 8.250 nan 0.000 0.478 38 G N 3.079 111.906 108.800 0.045 0.000 2.189 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 38 G C -0.152 174.784 174.900 0.060 0.000 0.975 38 G CA 0.424 45.553 45.100 0.048 0.000 0.644 38 G HN 0.550 nan 8.290 nan 0.000 0.537 39 K N 0.349 120.792 120.400 0.071 0.000 2.132 39 K HA 0.778 5.098 4.320 -0.000 0.000 0.241 39 K C 0.391 177.055 176.600 0.107 0.000 1.000 39 K CA 0.199 56.535 56.287 0.082 0.000 0.911 39 K CB 1.729 34.275 32.500 0.076 0.000 1.093 39 K HN 0.749 nan 8.250 nan 0.000 0.460 40 S N -0.410 115.358 115.700 0.112 0.000 2.588 40 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 40 S C -0.779 173.887 174.600 0.110 0.000 1.130 40 S CA -0.942 57.338 58.200 0.134 0.000 0.855 40 S CB 1.436 64.731 63.200 0.158 0.000 1.116 40 S HN 0.602 nan 8.310 nan 0.000 0.472 41 I N 1.048 121.674 120.570 0.094 0.000 2.582 41 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 41 I C -0.758 175.375 176.117 0.026 0.000 1.066 41 I CA -1.073 60.258 61.300 0.052 0.000 1.053 41 I CB 1.835 39.853 38.000 0.031 0.000 1.241 41 I HN 1.040 nan 8.210 nan 0.000 0.421 42 A N 8.272 131.095 122.820 0.005 0.000 2.252 42 A HA 0.606 4.926 4.320 -0.000 0.000 0.309 42 A C -0.834 176.672 177.584 -0.130 0.000 1.285 42 A CA -0.512 51.518 52.037 -0.011 0.000 0.900 42 A CB 0.279 19.302 19.000 0.039 0.000 1.157 42 A HN 0.709 nan 8.150 nan 0.000 0.536 43 L N 4.117 125.253 121.223 -0.145 0.000 2.288 43 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 43 L C -0.665 176.010 176.870 -0.326 0.000 1.072 43 L CA -0.582 54.067 54.840 -0.320 0.000 0.862 43 L CB 0.892 42.864 42.059 -0.145 0.000 1.245 43 L HN 0.419 nan 8.230 nan 0.000 0.432 44 V N 3.534 123.177 119.914 -0.450 0.000 2.339 44 V HA 0.224 4.344 4.120 -0.000 0.000 0.261 44 V C -0.134 175.672 176.094 -0.480 0.000 1.058 44 V CA -0.134 61.937 62.300 -0.381 0.000 0.897 44 V CB 0.173 31.788 31.823 -0.347 0.000 1.052 44 V HN 0.358 nan 8.190 nan 0.000 0.480 45 F N 4.541 124.370 119.950 -0.202 0.000 2.334 45 F HA 0.465 4.992 4.527 -0.000 0.000 0.367 45 F C 0.807 176.521 175.800 -0.144 0.000 1.115 45 F CA -0.607 57.334 58.000 -0.098 0.000 1.116 45 F CB 0.925 39.897 39.000 -0.047 0.000 1.230 45 F HN 0.368 nan 8.300 nan 0.000 0.484 46 F N 1.093 121.158 119.950 0.192 0.000 2.710 46 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 46 F C 0.350 176.263 175.800 0.189 0.000 1.137 46 F CA 0.308 58.417 58.000 0.181 0.000 1.444 46 F CB -0.130 38.971 39.000 0.168 0.000 1.111 46 F HN 0.308 nan 8.300 nan 0.000 0.580 47 N N -0.949 117.973 118.700 0.370 0.000 2.310 47 N HA 0.298 5.038 4.740 -0.000 0.000 0.292 47 N C -2.810 172.823 175.510 0.206 0.000 1.049 47 N CA -1.634 51.566 53.050 0.250 0.000 0.849 47 N CB 1.637 40.279 38.487 0.259 0.000 1.532 47 N HN -0.328 nan 8.380 nan 0.000 0.479 48 P HA 0.086 nan 4.420 nan 0.000 0.266 48 P C -0.844 176.385 177.300 -0.118 0.000 1.195 48 P CA 0.049 63.092 63.100 -0.096 0.000 0.768 48 P CB 0.614 32.258 31.700 -0.094 0.000 0.838 49 S N 2.977 118.508 115.700 -0.283 0.000 2.461 49 S HA 0.186 4.656 4.470 -0.000 0.000 0.245 49 S C 0.515 174.976 174.600 -0.232 0.000 1.039 49 S CA -0.563 57.543 58.200 -0.157 0.000 1.077 49 S CB -0.054 63.188 63.200 0.070 0.000 1.171 49 S HN 0.390 nan 8.310 nan 0.000 0.433 50 M N 4.618 124.137 119.600 -0.135 0.000 2.117 50 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 50 M C 1.802 178.076 176.300 -0.044 0.000 1.065 50 M CA 1.789 57.024 55.300 -0.107 0.000 1.114 50 M CB -0.922 31.636 32.600 -0.070 0.000 1.361 50 M HN 0.828 nan 8.290 nan 0.000 0.408 51 R N -0.789 119.716 120.500 0.009 0.000 2.070 51 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 51 R C 1.956 178.319 176.300 0.105 0.000 1.137 51 R CA 2.324 58.455 56.100 0.051 0.000 0.945 51 R CB -0.407 29.938 30.300 0.075 0.000 0.845 51 R HN 0.412 nan 8.270 nan 0.000 0.430 52 T N 0.879 115.548 114.554 0.191 0.000 2.821 52 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 52 T C 1.737 176.713 174.700 0.460 0.000 1.046 52 T CA 0.963 63.289 62.100 0.376 0.000 1.139 52 T CB -0.179 69.021 68.868 0.552 0.000 0.871 52 T HN 0.222 nan 8.240 nan 0.000 0.454 53 R N 0.854 121.488 120.500 0.223 0.000 2.075 53 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 53 R C 2.259 178.651 176.300 0.154 0.000 1.126 53 R CA 1.629 57.834 56.100 0.174 0.000 0.963 53 R CB -0.861 29.290 30.300 -0.247 0.000 0.858 53 R HN 0.315 nan 8.270 nan 0.000 0.435 54 T N 0.902 115.497 114.554 0.069 0.000 2.674 54 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 54 T C 1.951 176.679 174.700 0.047 0.000 1.039 54 T CA 2.087 64.209 62.100 0.037 0.000 1.150 54 T CB -0.343 68.526 68.868 0.003 0.000 0.864 54 T HN 0.531 nan 8.240 nan 0.000 0.427 55 S N 1.299 117.020 115.700 0.035 0.000 2.359 55 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 55 S C 1.854 176.412 174.600 -0.071 0.000 1.035 55 S CA 1.046 59.209 58.200 -0.062 0.000 1.018 55 S CB -0.994 62.124 63.200 -0.137 0.000 0.876 55 S HN 0.344 nan 8.310 nan 0.000 0.448 56 F N 2.236 122.210 119.950 0.040 0.000 2.113 56 F HA 0.090 4.617 4.527 -0.000 0.000 0.297 56 F C 2.792 178.604 175.800 0.020 0.000 1.103 56 F CA 1.369 59.390 58.000 0.034 0.000 1.248 56 F CB -0.606 38.441 39.000 0.077 0.000 0.999 56 F HN 0.322 nan 8.300 nan 0.000 0.475 57 E N 0.415 120.752 120.200 0.228 0.000 2.051 57 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 57 E C 2.250 178.904 176.600 0.090 0.000 0.991 57 E CA 1.370 57.834 56.400 0.107 0.000 0.799 57 E CB -0.302 29.427 29.700 0.049 0.000 0.748 57 E HN 0.387 nan 8.360 nan 0.000 0.449 58 L N 0.137 121.407 121.223 0.077 0.000 2.093 58 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 58 L C 2.632 179.562 176.870 0.100 0.000 1.085 58 L CA 1.083 55.990 54.840 0.112 0.000 0.755 58 L CB -0.625 41.468 42.059 0.057 0.000 0.904 58 L HN 0.340 nan 8.230 nan 0.000 0.435 59 G N -0.397 108.409 108.800 0.009 0.000 2.440 59 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 59 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 59 G C 1.756 176.633 174.900 -0.039 0.000 1.154 59 G CA 0.840 45.895 45.100 -0.075 0.000 0.767 59 G HN 0.473 nan 8.290 nan 0.000 0.552 60 A N 0.434 123.285 122.820 0.053 0.000 1.898 60 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 60 A C 2.161 179.791 177.584 0.076 0.000 1.181 60 A CA 1.593 53.668 52.037 0.063 0.000 0.620 60 A CB -0.560 18.495 19.000 0.092 0.000 0.819 60 A HN 0.429 nan 8.150 nan 0.000 0.442 61 F N 1.082 121.019 119.950 -0.022 0.000 2.095 61 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 61 F C 2.340 178.131 175.800 -0.014 0.000 1.104 61 F CA 2.249 60.245 58.000 -0.007 0.000 1.232 61 F CB -0.673 38.320 39.000 -0.012 0.000 0.987 61 F HN 0.341 nan 8.300 nan 0.000 0.475 62 Q N 0.069 119.691 119.800 -0.296 0.000 2.291 62 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 62 Q C 1.597 177.411 176.000 -0.310 0.000 0.976 62 Q CA 1.233 56.798 55.803 -0.396 0.000 0.875 62 Q CB -0.218 28.412 28.738 -0.181 0.000 0.927 62 Q HN 0.474 nan 8.270 nan 0.000 0.450 63 L N -0.762 120.324 121.223 -0.227 0.000 2.741 63 L HA 0.275 4.615 4.340 -0.000 0.000 0.237 63 L C 0.873 177.683 176.870 -0.100 0.000 1.178 63 L CA 0.134 54.878 54.840 -0.160 0.000 0.973 63 L CB 0.119 42.083 42.059 -0.158 0.000 1.255 63 L HN 0.329 nan 8.230 nan 0.000 0.498 64 G N -0.000 108.713 108.800 -0.145 0.000 2.162 64 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 64 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 64 G C 0.502 175.413 174.900 0.017 0.000 0.976 64 G CA 0.027 45.084 45.100 -0.073 0.000 0.655 64 G HN 0.536 nan 8.290 nan 0.000 0.533 65 G N -1.395 107.430 108.800 0.042 0.000 2.671 65 G HA2 0.656 4.616 3.960 -0.000 0.000 0.275 65 G HA3 0.656 4.616 3.960 -0.000 0.000 0.275 65 G C -0.718 174.304 174.900 0.204 0.000 1.368 65 G CA -0.109 45.056 45.100 0.109 0.000 1.044 65 G HN 0.969 nan 8.290 nan 0.000 0.543 66 H N -1.639 117.486 119.070 0.092 0.000 2.856 66 H HA 0.617 5.173 4.556 -0.000 0.000 0.355 66 H C -0.545 174.835 175.328 0.087 0.000 1.079 66 H CA -0.179 55.929 56.048 0.100 0.000 1.240 66 H CB 1.624 31.432 29.762 0.077 0.000 1.701 66 H HN 0.670 nan 8.280 nan 0.000 0.527 67 A N 4.265 126.880 122.820 -0.341 0.000 2.292 67 A HA 0.590 4.910 4.320 -0.000 0.000 0.319 67 A C -0.946 176.515 177.584 -0.206 0.000 1.206 67 A CA -0.650 51.295 52.037 -0.154 0.000 0.835 67 A CB 0.856 19.822 19.000 -0.056 0.000 1.164 67 A HN 0.471 nan 8.150 nan 0.000 0.505 68 V N 3.644 123.563 119.914 0.008 0.000 2.347 68 V HA 0.287 4.407 4.120 -0.000 0.000 0.280 68 V C -0.138 175.984 176.094 0.046 0.000 1.021 68 V CA -0.462 61.879 62.300 0.068 0.000 0.847 68 V CB 1.342 33.237 31.823 0.120 0.000 0.990 68 V HN 0.613 nan 8.190 nan 0.000 0.444 69 V N 7.224 127.171 119.914 0.055 0.000 2.406 69 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 69 V C -0.074 176.068 176.094 0.080 0.000 1.043 69 V CA -0.295 62.063 62.300 0.098 0.000 0.915 69 V CB 1.159 33.041 31.823 0.098 0.000 0.988 69 V HN 0.614 nan 8.190 nan 0.000 0.466 70 L N 5.764 127.034 121.223 0.079 0.000 2.325 70 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 70 L C -0.237 176.644 176.870 0.019 0.000 1.004 70 L CA -0.382 54.474 54.840 0.028 0.000 0.823 70 L CB 1.745 43.800 42.059 -0.007 0.000 1.236 70 L HN 0.614 nan 8.230 nan 0.000 0.415 71 Q N 4.075 123.877 119.800 0.002 0.000 2.674 71 Q HA 0.306 4.645 4.340 -0.000 0.000 0.249 71 Q C -2.387 173.583 176.000 -0.050 0.000 1.011 71 Q CA -1.898 53.898 55.803 -0.013 0.000 0.734 71 Q CB 1.336 30.083 28.738 0.016 0.000 1.201 71 Q HN 0.347 nan 8.270 nan 0.000 0.498 72 P HA 0.040 nan 4.420 nan 0.000 0.252 72 P C 0.018 177.325 177.300 0.012 0.000 1.183 72 P CA 0.914 63.972 63.100 -0.070 0.000 0.973 72 P CB 0.122 31.732 31.700 -0.151 0.000 0.990 79 I N 0.374 120.995 120.570 0.085 0.000 2.493 79 I HA 0.406 4.576 4.170 -0.000 0.000 0.298 79 I C 0.103 176.090 176.117 -0.216 0.000 0.998 79 I CA -0.814 60.420 61.300 -0.110 0.000 1.137 79 I CB 2.427 40.318 38.000 -0.183 0.000 1.310 79 I HN -0.065 nan 8.210 nan 0.000 0.445 80 E N 3.640 123.605 120.200 -0.392 0.000 2.197 80 E HA 0.365 4.715 4.350 -0.000 0.000 0.281 80 E C -0.629 175.470 176.600 -0.835 0.000 0.995 80 E CA -0.064 56.109 56.400 -0.379 0.000 0.808 80 E CB 0.822 30.357 29.700 -0.275 0.000 1.093 80 E HN 0.386 nan 8.360 nan 0.000 0.394 81 F N 0.963 120.669 119.950 -0.407 0.000 2.694 81 F HA 0.267 4.794 4.527 -0.000 0.000 0.292 81 F C 0.540 176.209 175.800 -0.218 0.000 1.121 81 F CA -0.427 57.349 58.000 -0.373 0.000 1.352 81 F CB 0.166 39.059 39.000 -0.178 0.000 1.107 81 F HN 0.298 nan 8.300 nan 0.000 0.597 82 N N 2.304 121.019 118.700 0.025 0.000 2.497 82 N HA 0.186 4.926 4.740 -0.000 0.000 0.271 82 N C -0.306 175.321 175.510 0.195 0.000 1.142 82 N CA 0.117 53.225 53.050 0.097 0.000 0.965 82 N CB 1.251 39.775 38.487 0.062 0.000 1.077 82 N HN 0.094 nan 8.380 nan 0.000 0.462 83 L N 0.416 121.772 121.223 0.222 0.000 2.395 83 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 83 L C 1.515 178.449 176.870 0.107 0.000 1.133 83 L CA -0.223 54.741 54.840 0.207 0.000 0.812 83 L CB 0.779 42.934 42.059 0.160 0.000 1.125 83 L HN 0.786 nan 8.230 nan 0.000 0.452 84 G N 1.485 110.327 108.800 0.069 0.000 2.187 84 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 84 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 84 G C 0.277 175.202 174.900 0.042 0.000 1.000 84 G CA 0.381 45.504 45.100 0.039 0.000 0.718 84 G HN 0.573 nan 8.290 nan 0.000 0.519 85 T N 0.818 115.410 114.554 0.063 0.000 2.728 85 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 85 T C 0.708 175.431 174.700 0.039 0.000 0.940 85 T CA -0.430 61.699 62.100 0.048 0.000 1.013 85 T CB 2.064 70.963 68.868 0.052 0.000 0.912 85 T HN 0.381 nan 8.240 nan 0.000 0.484 86 V N 5.949 125.878 119.914 0.025 0.000 2.420 86 V HA 0.003 4.123 4.120 -0.000 0.000 0.274 86 V C 1.056 177.161 176.094 0.018 0.000 1.003 86 V CA 0.347 62.657 62.300 0.018 0.000 1.092 86 V CB -0.538 31.293 31.823 0.013 0.000 1.002 86 V HN 0.930 nan 8.190 nan 0.000 0.473 87 M N 4.821 124.432 119.600 0.018 0.000 3.709 87 M HA 0.073 4.553 4.480 -0.000 0.000 0.197 87 M C 0.445 176.750 176.300 0.010 0.000 1.511 87 M CA 0.049 55.357 55.300 0.013 0.000 1.688 87 M CB -0.589 32.018 32.600 0.012 0.000 1.109 87 M HN 0.813 nan 8.290 nan 0.000 0.561 88 D N -1.714 118.693 120.400 0.011 0.000 2.395 88 D HA 0.173 4.813 4.640 -0.000 0.000 0.213 88 D C 1.022 177.329 176.300 0.012 0.000 1.110 88 D CA -0.252 53.754 54.000 0.010 0.000 0.835 88 D CB 0.285 41.090 40.800 0.009 0.000 0.965 88 D HN 0.329 nan 8.370 nan 0.000 0.505 89 G N 0.089 108.898 108.800 0.014 0.000 3.137 89 G HA2 0.090 4.050 3.960 -0.000 0.000 0.163 89 G HA3 0.090 4.050 3.960 -0.000 0.000 0.163 89 G C 0.359 175.270 174.900 0.019 0.000 1.602 89 G CA -0.315 44.796 45.100 0.017 0.000 1.067 89 G HN 0.062 nan 8.290 nan 0.000 0.568 90 D N 0.473 120.887 120.400 0.024 0.000 2.368 90 D HA 0.106 4.746 4.640 -0.000 0.000 0.218 90 D C 0.641 176.958 176.300 0.028 0.000 1.112 90 D CA 0.299 54.316 54.000 0.028 0.000 0.834 90 D CB 0.376 41.198 40.800 0.036 0.000 0.953 90 D HN 0.331 nan 8.370 nan 0.000 0.505 91 T N -1.253 113.311 114.554 0.018 0.000 2.767 91 T HA 0.271 4.621 4.350 -0.000 0.000 0.288 91 T C 1.011 175.709 174.700 -0.003 0.000 0.963 91 T CA -0.613 61.491 62.100 0.006 0.000 1.019 91 T CB 2.518 71.375 68.868 -0.018 0.000 0.923 91 T HN -0.256 nan 8.240 nan 0.000 0.468 92 E N 2.075 122.274 120.200 -0.003 0.000 2.140 92 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 92 E C 0.668 177.258 176.600 -0.018 0.000 0.973 92 E CA 0.837 57.234 56.400 -0.004 0.000 0.829 92 E CB 0.368 30.072 29.700 0.006 0.000 0.781 92 E HN 0.962 nan 8.360 nan 0.000 0.466 93 E N -0.435 119.741 120.200 -0.039 0.000 2.390 93 E HA 0.307 4.657 4.350 -0.000 0.000 0.277 93 E C -0.616 175.918 176.600 -0.110 0.000 0.939 93 E CA -0.776 55.592 56.400 -0.054 0.000 0.769 93 E CB 1.518 31.189 29.700 -0.049 0.000 1.251 93 E HN -0.109 nan 8.360 nan 0.000 0.450 94 H N 1.870 120.814 119.070 -0.210 0.000 2.525 94 H HA 0.154 4.710 4.556 -0.000 0.000 0.339 94 H C 0.787 175.861 175.328 -0.424 0.000 1.109 94 H CA -0.369 55.493 56.048 -0.310 0.000 1.352 94 H CB 1.657 31.254 29.762 -0.276 0.000 1.461 94 H HN 0.731 nan 8.280 nan 0.000 0.533 95 I N 4.611 124.874 120.570 -0.512 0.000 2.399 95 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 95 I C 2.128 177.995 176.117 -0.416 0.000 1.146 95 I CA 1.874 62.836 61.300 -0.562 0.000 1.412 95 I CB -0.765 36.765 38.000 -0.784 0.000 1.076 95 I HN 0.729 nan 8.210 nan 0.000 0.432 96 A N -0.029 122.565 122.820 -0.377 0.000 1.859 96 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 96 A C 2.192 179.542 177.584 -0.391 0.000 1.198 96 A CA 2.189 53.718 52.037 -0.847 0.000 0.629 96 A CB -0.892 17.484 19.000 -1.041 0.000 0.830 96 A HN 0.482 nan 8.150 nan 0.000 0.446 97 E N -0.563 119.476 120.200 -0.270 0.000 2.106 97 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 97 E C 2.026 178.542 176.600 -0.141 0.000 0.984 97 E CA 1.066 57.363 56.400 -0.173 0.000 0.806 97 E CB -0.415 29.208 29.700 -0.128 0.000 0.750 97 E HN 0.335 nan 8.360 nan 0.000 0.458 98 V N 0.839 120.659 119.914 -0.156 0.000 2.261 98 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 98 V C 2.221 178.276 176.094 -0.065 0.000 1.047 98 V CA 1.959 64.198 62.300 -0.101 0.000 1.015 98 V CB -0.906 30.845 31.823 -0.120 0.000 0.642 98 V HN 0.365 nan 8.190 nan 0.000 0.446 99 A N -0.201 122.541 122.820 -0.131 0.000 1.902 99 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 99 A C 2.347 179.944 177.584 0.021 0.000 1.181 99 A CA 1.978 54.011 52.037 -0.007 0.000 0.623 99 A CB -0.508 18.473 19.000 -0.031 0.000 0.818 99 A HN 0.526 nan 8.150 nan 0.000 0.443 100 R N -0.881 119.598 120.500 -0.035 0.000 2.092 100 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 100 R C 2.036 178.277 176.300 -0.099 0.000 1.119 100 R CA 1.353 57.429 56.100 -0.039 0.000 0.970 100 R CB -0.460 29.807 30.300 -0.056 0.000 0.864 100 R HN 0.390 nan 8.270 nan 0.000 0.440 101 V N 1.326 121.155 119.914 -0.141 0.000 2.270 101 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 101 V C 2.276 178.130 176.094 -0.400 0.000 1.043 101 V CA 1.569 63.700 62.300 -0.281 0.000 1.014 101 V CB -0.388 31.304 31.823 -0.219 0.000 0.645 101 V HN 0.288 nan 8.190 nan 0.000 0.447 102 L N 0.525 121.659 121.223 -0.148 0.000 2.127 102 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 102 L C 2.490 179.364 176.870 0.006 0.000 1.089 102 L CA 1.674 56.513 54.840 -0.002 0.000 0.757 102 L CB -0.987 41.152 42.059 0.134 0.000 0.899 102 L HN 0.513 nan 8.230 nan 0.000 0.434 103 G N -0.886 107.908 108.800 -0.009 0.000 2.509 103 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 103 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 103 G C 1.655 176.552 174.900 -0.004 0.000 1.124 103 G CA 0.035 45.154 45.100 0.031 0.000 0.776 103 G HN 0.168 nan 8.290 nan 0.000 0.547 104 R N -0.777 119.651 120.500 -0.120 0.000 2.276 104 R HA 0.188 4.528 4.340 -0.000 0.000 0.196 104 R C 1.470 177.795 176.300 0.041 0.000 0.961 104 R CA 0.233 56.273 56.100 -0.101 0.000 1.024 104 R CB -0.283 29.881 30.300 -0.226 0.000 0.940 104 R HN 0.606 nan 8.270 nan 0.000 0.480 105 Y N -0.017 120.313 120.300 0.049 0.000 2.351 105 Y HA 0.079 4.628 4.550 -0.000 0.000 0.291 105 Y C 1.401 177.334 175.900 0.054 0.000 1.153 105 Y CA -0.216 57.912 58.100 0.047 0.000 1.193 105 Y CB 0.295 38.784 38.460 0.047 0.000 1.187 105 Y HN -0.234 nan 8.280 nan 0.000 0.524 106 V N -1.570 118.490 119.914 0.244 0.000 2.973 106 V HA 0.245 4.365 4.120 -0.000 0.000 0.314 106 V C 0.028 176.198 176.094 0.127 0.000 1.066 106 V CA -0.718 61.681 62.300 0.164 0.000 1.021 106 V CB 1.629 33.542 31.823 0.149 0.000 1.076 106 V HN 0.235 nan 8.190 nan 0.000 0.462 107 D N 1.043 121.510 120.400 0.111 0.000 2.346 107 D HA 0.269 4.909 4.640 -0.000 0.000 0.206 107 D C 0.204 176.566 176.300 0.103 0.000 1.001 107 D CA 0.899 54.958 54.000 0.099 0.000 0.871 107 D CB 0.761 41.615 40.800 0.091 0.000 0.943 107 D HN 0.433 nan 8.370 nan 0.000 0.518 108 L N 0.420 121.703 121.223 0.099 0.000 2.465 108 L HA 0.488 4.828 4.340 -0.000 0.000 0.257 108 L C -1.017 175.890 176.870 0.062 0.000 0.988 108 L CA -0.732 54.165 54.840 0.096 0.000 0.827 108 L CB 3.084 45.198 42.059 0.091 0.000 1.397 108 L HN -0.287 nan 8.230 nan 0.000 0.410 109 I N 0.883 121.482 120.570 0.047 0.000 2.478 109 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 109 I C 0.087 176.116 176.117 -0.147 0.000 1.042 109 I CA -0.433 60.847 61.300 -0.033 0.000 1.067 109 I CB 2.074 40.096 38.000 0.036 0.000 1.233 109 I HN 0.642 nan 8.210 nan 0.000 0.431 110 G N 5.299 113.923 108.800 -0.294 0.000 2.371 110 G HA2 0.638 4.598 3.960 -0.000 0.000 0.326 110 G HA3 0.638 4.598 3.960 -0.000 0.000 0.326 110 G C -0.973 173.629 174.900 -0.497 0.000 1.127 110 G CA -0.352 44.488 45.100 -0.434 0.000 0.885 110 G HN 0.325 nan 8.290 nan 0.000 0.477 111 V N 1.901 121.557 119.914 -0.429 0.000 2.577 111 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 111 V C -0.214 175.724 176.094 -0.261 0.000 1.042 111 V CA -0.932 61.122 62.300 -0.409 0.000 0.872 111 V CB 1.818 33.380 31.823 -0.436 0.000 0.998 111 V HN 0.866 nan 8.190 nan 0.000 0.423 112 R N 3.674 124.060 120.500 -0.190 0.000 2.409 112 R HA 0.825 5.165 4.340 -0.000 0.000 0.313 112 R C -0.875 175.553 176.300 0.214 0.000 0.953 112 R CA -0.023 56.066 56.100 -0.018 0.000 0.849 112 R CB 1.680 31.973 30.300 -0.012 0.000 1.171 112 R HN 0.912 nan 8.270 nan 0.000 0.458 113 A N 5.346 128.264 122.820 0.163 0.000 2.611 113 A HA 0.394 4.714 4.320 -0.000 0.000 0.282 113 A C -1.441 176.224 177.584 0.135 0.000 1.114 113 A CA -0.568 51.584 52.037 0.192 0.000 0.800 113 A CB 0.175 19.171 19.000 -0.007 0.000 1.325 113 A HN 0.658 nan 8.150 nan 0.000 0.411 114 F N 3.727 123.741 119.950 0.106 0.000 2.459 114 F HA 0.395 4.921 4.527 -0.000 0.000 0.346 114 F C -1.136 174.717 175.800 0.089 0.000 1.128 114 F CA -0.881 57.190 58.000 0.119 0.000 1.268 114 F CB 0.989 40.119 39.000 0.217 0.000 1.161 114 F HN 0.411 nan 8.300 nan 0.000 0.583 115 P HA 0.054 nan 4.420 nan 0.000 0.272 115 P C -0.628 176.789 177.300 0.196 0.000 1.240 115 P CA -0.249 62.849 63.100 -0.004 0.000 0.791 115 P CB 0.803 32.382 31.700 -0.202 0.000 0.978 116 K N 0.049 120.567 120.400 0.196 0.000 2.432 116 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 116 K C 0.242 177.178 176.600 0.560 0.000 1.038 116 K CA 0.426 56.918 56.287 0.341 0.000 0.986 116 K CB -0.537 32.087 32.500 0.206 0.000 0.782 116 K HN 0.301 nan 8.250 nan 0.000 0.485 117 F N -1.702 118.481 119.950 0.388 0.000 2.890 117 F HA -0.306 4.221 4.527 -0.000 0.000 0.346 117 F C 1.119 177.238 175.800 0.531 0.000 0.660 117 F CA 0.610 58.907 58.000 0.494 0.000 1.091 117 F CB -1.898 37.235 39.000 0.221 0.000 1.535 117 F HN -0.162 nan 8.300 nan 0.000 0.314 118 V N -1.408 118.818 119.914 0.520 0.000 3.306 118 V HA 0.070 4.190 4.120 -0.000 0.000 0.264 118 V C 0.251 176.546 176.094 0.335 0.000 1.149 118 V CA 1.653 64.178 62.300 0.375 0.000 1.143 118 V CB 0.120 32.091 31.823 0.246 0.000 0.767 118 V HN 0.436 nan 8.190 nan 0.000 0.476 119 D N -1.927 118.721 120.400 0.413 0.000 2.301 119 D HA 0.024 4.664 4.640 -0.000 0.000 0.203 119 D C -0.002 176.452 176.300 0.256 0.000 1.300 119 D CA -0.539 53.649 54.000 0.313 0.000 0.899 119 D CB 0.042 40.923 40.800 0.134 0.000 1.597 119 D HN 0.102 nan 8.370 nan 0.000 0.538 120 W N 3.850 125.157 121.300 0.011 0.000 2.425 120 W HA -0.118 4.542 4.660 -0.000 0.000 0.277 120 W C 1.364 177.729 176.519 -0.256 0.000 1.231 120 W CA 1.244 58.309 57.345 -0.466 0.000 1.248 120 W CB 0.105 28.876 29.460 -1.149 0.000 1.117 120 W HN 0.450 nan 8.180 nan 0.000 0.568 121 S N 0.922 116.498 115.700 -0.207 0.000 2.359 121 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 121 S C 2.016 176.416 174.600 -0.335 0.000 1.035 121 S CA 1.515 59.555 58.200 -0.267 0.000 1.018 121 S CB -0.372 62.768 63.200 -0.099 0.000 0.876 121 S HN 0.090 nan 8.310 nan 0.000 0.448 122 K N 0.903 121.159 120.400 -0.239 0.000 2.067 122 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 122 K C 1.819 178.227 176.600 -0.321 0.000 1.048 122 K CA 1.326 57.479 56.287 -0.225 0.000 0.954 122 K CB -0.861 31.566 32.500 -0.121 0.000 0.737 122 K HN 0.411 nan 8.250 nan 0.000 0.444 123 D N 1.049 121.249 120.400 -0.334 0.000 2.133 123 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 123 D C 1.777 177.706 176.300 -0.619 0.000 0.997 123 D CA 1.236 55.007 54.000 -0.382 0.000 0.840 123 D CB -0.253 40.398 40.800 -0.247 0.000 0.947 123 D HN 0.400 nan 8.370 nan 0.000 0.452 124 R N 1.217 121.064 120.500 -1.089 0.000 2.355 124 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 124 R C 1.323 177.276 176.300 -0.579 0.000 1.107 124 R CA 0.996 56.407 56.100 -1.148 0.000 1.021 124 R CB -0.355 29.013 30.300 -1.554 0.000 0.852 124 R HN 0.199 nan 8.270 nan 0.000 0.475 125 E N 0.763 120.696 120.200 -0.445 0.000 2.358 125 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 125 E C -0.179 176.283 176.600 -0.230 0.000 1.010 125 E CA 0.353 56.577 56.400 -0.292 0.000 0.856 125 E CB 0.060 29.613 29.700 -0.245 0.000 0.795 125 E HN 0.244 nan 8.360 nan 0.000 0.504 126 D N 0.562 120.813 120.400 -0.249 0.000 2.689 126 D HA -0.239 4.401 4.640 -0.000 0.000 0.237 126 D C 0.808 177.005 176.300 -0.172 0.000 1.148 126 D CA 0.696 54.584 54.000 -0.188 0.000 0.656 126 D CB -0.936 39.789 40.800 -0.124 0.000 1.050 126 D HN 0.341 nan 8.370 nan 0.000 0.426 127 Q N -0.599 119.061 119.800 -0.233 0.000 2.050 127 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 127 Q C 2.051 177.883 176.000 -0.279 0.000 0.980 127 Q CA 1.948 57.601 55.803 -0.250 0.000 0.840 127 Q CB 0.094 28.628 28.738 -0.340 0.000 0.898 127 Q HN 0.401 nan 8.270 nan 0.000 0.424 128 V N 1.086 120.742 119.914 -0.429 0.000 2.255 128 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 128 V C 2.347 178.541 176.094 0.167 0.000 1.051 128 V CA 1.782 63.906 62.300 -0.295 0.000 1.018 128 V CB -0.765 30.832 31.823 -0.377 0.000 0.641 128 V HN 0.413 nan 8.190 nan 0.000 0.445 129 L N -0.053 121.198 121.223 0.046 0.000 2.017 129 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 129 L C 2.466 179.398 176.870 0.102 0.000 1.073 129 L CA 1.980 56.870 54.840 0.083 0.000 0.745 129 L CB -0.682 41.368 42.059 -0.014 0.000 0.894 129 L HN 0.194 nan 8.230 nan 0.000 0.432 130 K N -1.030 119.391 120.400 0.036 0.000 2.097 130 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 130 K C 2.095 178.735 176.600 0.067 0.000 1.049 130 K CA 1.523 57.823 56.287 0.022 0.000 0.933 130 K CB -0.199 32.293 32.500 -0.014 0.000 0.717 130 K HN 0.336 nan 8.250 nan 0.000 0.442 131 S N 0.784 116.575 115.700 0.151 0.000 2.356 131 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 131 S C 1.733 176.462 174.600 0.215 0.000 1.032 131 S CA 1.204 59.546 58.200 0.236 0.000 1.005 131 S CB -0.325 63.138 63.200 0.438 0.000 0.867 131 S HN 0.185 nan 8.310 nan 0.000 0.449 132 F N 1.940 121.995 119.950 0.175 0.000 2.095 132 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 132 F C 2.613 178.422 175.800 0.015 0.000 1.104 132 F CA 1.059 59.134 58.000 0.126 0.000 1.232 132 F CB -0.663 38.393 39.000 0.094 0.000 0.987 132 F HN 0.184 nan 8.300 nan 0.000 0.475 133 A N -0.441 122.423 122.820 0.073 0.000 2.019 133 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 133 A C 2.211 179.750 177.584 -0.074 0.000 1.164 133 A CA 1.923 53.808 52.037 -0.253 0.000 0.644 133 A CB -0.699 18.095 19.000 -0.343 0.000 0.805 133 A HN 0.419 nan 8.150 nan 0.000 0.449 134 K N -1.916 118.454 120.400 -0.049 0.000 2.044 134 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 134 K C 1.588 178.064 176.600 -0.206 0.000 1.049 134 K CA 1.320 57.510 56.287 -0.161 0.000 0.945 134 K CB -0.262 32.044 32.500 -0.323 0.000 0.724 134 K HN 0.448 nan 8.250 nan 0.000 0.440 135 Y N 0.934 121.251 120.300 0.029 0.000 2.490 135 Y HA 0.146 4.696 4.550 -0.000 0.000 0.285 135 Y C 1.215 177.136 175.900 0.035 0.000 1.117 135 Y CA 0.232 58.337 58.100 0.009 0.000 1.262 135 Y CB 0.158 38.592 38.460 -0.043 0.000 1.043 135 Y HN -0.043 nan 8.280 nan 0.000 0.553 136 S N 2.593 118.421 115.700 0.212 0.000 2.533 136 S HA 0.059 4.529 4.470 -0.000 0.000 0.282 136 S C -1.305 173.407 174.600 0.186 0.000 1.304 136 S CA -1.213 57.111 58.200 0.206 0.000 1.063 136 S CB 0.673 64.028 63.200 0.259 0.000 0.881 136 S HN 0.134 nan 8.310 nan 0.000 0.493 137 P HA 0.112 nan 4.420 nan 0.000 0.249 137 P C 0.092 177.461 177.300 0.115 0.000 1.229 137 P CA 0.214 63.379 63.100 0.108 0.000 0.788 137 P CB -0.145 31.597 31.700 0.071 0.000 1.072 138 V N -4.586 115.422 119.914 0.157 0.000 2.960 138 V HA 0.680 4.800 4.120 -0.000 0.000 0.315 138 V C -3.117 173.119 176.094 0.237 0.000 1.087 138 V CA -3.425 58.966 62.300 0.152 0.000 0.982 138 V CB 1.270 33.170 31.823 0.129 0.000 1.039 138 V HN -0.331 nan 8.190 nan 0.000 0.437 139 P HA 0.161 nan 4.420 nan 0.000 0.264 139 P C -0.613 176.916 177.300 0.383 0.000 1.183 139 P CA 0.343 63.626 63.100 0.305 0.000 0.763 139 P CB 0.495 32.310 31.700 0.192 0.000 0.807 140 V N 5.292 125.551 119.914 0.575 0.000 2.547 140 V HA 0.431 4.550 4.120 -0.000 0.000 0.299 140 V C 0.372 176.591 176.094 0.209 0.000 1.040 140 V CA -0.468 61.956 62.300 0.207 0.000 0.913 140 V CB 1.575 33.374 31.823 -0.040 0.000 0.992 140 V HN 0.364 nan 8.190 nan 0.000 0.449 141 I N 3.417 124.044 120.570 0.096 0.000 2.436 141 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 141 I C -0.242 175.903 176.117 0.048 0.000 1.010 141 I CA -0.634 60.759 61.300 0.156 0.000 1.098 141 I CB 1.896 39.983 38.000 0.144 0.000 1.266 141 I HN 0.515 nan 8.210 nan 0.000 0.434 142 N N 7.225 125.991 118.700 0.110 0.000 2.405 142 N HA 0.208 4.948 4.740 -0.000 0.000 0.260 142 N C 0.159 175.719 175.510 0.084 0.000 1.152 142 N CA 0.247 53.313 53.050 0.028 0.000 0.948 142 N CB 0.847 39.328 38.487 -0.009 0.000 1.111 142 N HN 0.613 nan 8.380 nan 0.000 0.485 143 M N 1.771 121.356 119.600 -0.025 0.000 2.453 143 M HA 0.164 4.644 4.480 -0.000 0.000 0.239 143 M C -0.371 175.877 176.300 -0.085 0.000 1.151 143 M CA 0.130 55.451 55.300 0.034 0.000 0.989 143 M CB -0.233 32.274 32.600 -0.155 0.000 1.548 143 M HN 0.600 nan 8.290 nan 0.000 0.479 144 E N 0.307 120.402 120.200 -0.176 0.000 7.495 144 E HA -0.112 4.238 4.350 -0.000 0.000 0.228 144 E C -0.560 175.880 176.600 -0.267 0.000 0.865 144 E CA 0.280 56.461 56.400 -0.366 0.000 1.674 144 E CB -0.195 29.062 29.700 -0.738 0.000 0.896 144 E HN 0.419 nan 8.360 nan 0.000 0.263 145 T N 1.090 115.484 114.554 -0.267 0.000 3.236 145 T HA 0.352 4.702 4.350 -0.000 0.000 0.146 145 T C 1.611 176.133 174.700 -0.296 0.000 0.898 145 T CA 0.317 62.268 62.100 -0.247 0.000 0.882 145 T CB -0.332 68.448 68.868 -0.148 0.000 1.609 145 T HN 0.579 nan 8.240 nan 0.000 0.316 146 I N 1.251 121.717 120.570 -0.174 0.000 3.968 146 I HA 0.415 4.585 4.170 -0.000 0.000 0.328 146 I C 0.366 176.403 176.117 -0.133 0.000 1.290 146 I CA -0.290 60.944 61.300 -0.109 0.000 1.163 146 I CB 0.114 38.112 38.000 -0.002 0.000 1.024 146 I HN 0.562 nan 8.210 nan 0.000 0.413 147 T N -2.263 112.222 114.554 -0.115 0.000 2.896 147 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 147 T C -0.853 173.838 174.700 -0.014 0.000 1.108 147 T CA -0.494 61.557 62.100 -0.082 0.000 1.004 147 T CB 2.178 71.056 68.868 0.018 0.000 1.159 147 T HN 0.158 nan 8.240 nan 0.000 0.499 148 H N 2.300 121.332 119.070 -0.064 0.000 2.348 148 H HA 0.377 4.933 4.556 -0.000 0.000 0.232 148 H C -2.092 173.252 175.328 0.026 0.000 1.419 148 H CA -2.474 53.569 56.048 -0.008 0.000 1.416 148 H CB 1.137 30.899 29.762 -0.000 0.000 1.510 148 H HN 0.401 nan 8.280 nan 0.000 0.507 149 P HA -0.159 nan 4.420 nan 0.000 0.218 149 P C 1.289 178.766 177.300 0.296 0.000 1.148 149 P CA 0.912 64.086 63.100 0.124 0.000 0.822 149 P CB 0.296 31.887 31.700 -0.180 0.000 0.784 150 C N -0.867 118.664 119.300 0.385 0.000 2.457 150 C HA -0.048 4.412 4.460 -0.000 0.000 0.278 150 C C 2.998 178.009 174.990 0.036 0.000 1.309 150 C CA 0.893 60.058 59.018 0.245 0.000 1.735 150 C CB -1.790 26.122 27.740 0.286 0.000 1.992 150 C HN 0.222 nan 8.230 nan 0.000 0.493 151 Q N 1.433 121.149 119.800 -0.140 0.000 2.119 151 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 151 Q C 1.960 177.904 176.000 -0.093 0.000 0.972 151 Q CA 1.696 57.314 55.803 -0.308 0.000 0.847 151 Q CB -0.309 27.971 28.738 -0.763 0.000 0.903 151 Q HN 0.645 nan 8.270 nan 0.000 0.433 152 E N -0.222 119.957 120.200 -0.034 0.000 2.049 152 E HA -0.211 4.138 4.350 -0.000 0.000 0.198 152 E C 1.985 178.606 176.600 0.036 0.000 1.007 152 E CA 1.535 57.939 56.400 0.007 0.000 0.809 152 E CB -0.266 29.445 29.700 0.018 0.000 0.749 152 E HN 0.387 nan 8.360 nan 0.000 0.450 153 L N 0.407 121.649 121.223 0.032 0.000 2.093 153 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 153 L C 2.641 179.511 176.870 -0.000 0.000 1.085 153 L CA 0.797 55.641 54.840 0.007 0.000 0.755 153 L CB -0.564 41.484 42.059 -0.019 0.000 0.904 153 L HN 0.139 nan 8.230 nan 0.000 0.435 154 A N -0.242 122.579 122.820 0.000 0.000 1.902 154 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 154 A C 2.136 179.741 177.584 0.035 0.000 1.181 154 A CA 2.017 54.058 52.037 0.007 0.000 0.623 154 A CB -0.820 18.171 19.000 -0.014 0.000 0.818 154 A HN 0.501 nan 8.150 nan 0.000 0.443 155 H N 0.093 119.118 119.070 -0.074 0.000 2.293 155 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 155 H C 2.196 177.477 175.328 -0.078 0.000 1.082 155 H CA 2.150 58.135 56.048 -0.104 0.000 1.308 155 H CB -0.412 29.224 29.762 -0.210 0.000 1.375 155 H HN 0.369 nan 8.280 nan 0.000 0.495 156 A N 0.482 123.235 122.820 -0.111 0.000 1.908 156 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 156 A C 2.437 179.967 177.584 -0.090 0.000 1.181 156 A CA 1.649 53.601 52.037 -0.141 0.000 0.627 156 A CB -0.974 17.988 19.000 -0.064 0.000 0.818 156 A HN 0.480 nan 8.150 nan 0.000 0.445 157 L N -0.233 120.961 121.223 -0.049 0.000 2.046 157 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 157 L C 2.667 179.522 176.870 -0.025 0.000 1.077 157 L CA 2.183 57.010 54.840 -0.022 0.000 0.747 157 L CB -0.855 41.204 42.059 0.001 0.000 0.896 157 L HN 0.340 nan 8.230 nan 0.000 0.432 158 A N -0.656 122.138 122.820 -0.042 0.000 1.933 158 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 158 A C 2.254 179.804 177.584 -0.056 0.000 1.175 158 A CA 1.949 53.961 52.037 -0.042 0.000 0.628 158 A CB -0.819 18.155 19.000 -0.043 0.000 0.814 158 A HN 0.519 nan 8.150 nan 0.000 0.444 159 L N -1.068 120.098 121.223 -0.095 0.000 2.072 159 L HA -0.217 4.123 4.340 -0.000 0.000 0.205 159 L C 2.859 179.810 176.870 0.134 0.000 1.079 159 L CA 1.395 56.235 54.840 -0.001 0.000 0.752 159 L CB -0.636 41.423 42.059 -0.000 0.000 0.906 159 L HN 0.485 nan 8.230 nan 0.000 0.436 160 Q N 0.003 119.850 119.800 0.078 0.000 2.119 160 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 160 Q C 2.044 178.080 176.000 0.060 0.000 0.972 160 Q CA 1.450 57.308 55.803 0.091 0.000 0.847 160 Q CB -0.077 28.683 28.738 0.036 0.000 0.903 160 Q HN 0.554 nan 8.270 nan 0.000 0.433 161 E N -0.112 120.102 120.200 0.022 0.000 2.072 161 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 161 E C 1.881 178.466 176.600 -0.024 0.000 0.985 161 E CA 1.106 57.506 56.400 -0.000 0.000 0.801 161 E CB -0.128 29.570 29.700 -0.003 0.000 0.750 161 E HN 0.395 nan 8.360 nan 0.000 0.452 162 H N 0.019 119.004 119.070 -0.142 0.000 2.321 162 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 162 H C 1.355 176.505 175.328 -0.297 0.000 1.087 162 H CA 1.652 57.533 56.048 -0.279 0.000 1.319 162 H CB -0.229 29.240 29.762 -0.488 0.000 1.379 162 H HN 0.101 nan 8.280 nan 0.000 0.501 163 F N -0.382 119.475 119.950 -0.155 0.000 2.811 163 F HA 0.174 4.701 4.527 -0.000 0.000 0.301 163 F C 1.909 177.635 175.800 -0.123 0.000 1.151 163 F CA 0.339 58.233 58.000 -0.177 0.000 1.412 163 F CB 0.343 39.325 39.000 -0.030 0.000 1.113 163 F HN 0.452 nan 8.300 nan 0.000 0.579 164 G N 1.215 110.033 108.800 0.029 0.000 2.179 164 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 164 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 164 G C 0.183 175.104 174.900 0.036 0.000 1.010 164 G CA 0.632 45.740 45.100 0.014 0.000 0.736 164 G HN 0.455 nan 8.290 nan 0.000 0.513 165 T N -1.877 112.716 114.554 0.064 0.000 2.885 165 T HA 0.611 4.961 4.350 -0.000 0.000 0.322 165 T C -2.185 172.540 174.700 0.042 0.000 1.387 165 T CA -0.234 61.890 62.100 0.040 0.000 1.041 165 T CB 1.822 70.708 68.868 0.029 0.000 1.287 165 T HN -0.137 nan 8.240 nan 0.000 0.491 166 P HA 0.160 nan 4.420 nan 0.000 0.227 166 P C -0.179 177.123 177.300 0.004 0.000 1.161 166 P CA 0.291 63.398 63.100 0.011 0.000 0.788 166 P CB 0.154 31.854 31.700 -0.001 0.000 0.822 167 D N 0.154 120.552 120.400 -0.004 0.000 2.339 167 D HA 0.094 4.733 4.640 -0.000 0.000 0.241 167 D C 0.705 176.981 176.300 -0.039 0.000 1.183 167 D CA 0.022 54.010 54.000 -0.021 0.000 0.859 167 D CB 0.324 41.110 40.800 -0.024 0.000 1.067 167 D HN -0.007 nan 8.370 nan 0.000 0.484 168 L N 3.212 124.406 121.223 -0.047 0.000 2.607 168 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 168 L C 1.181 177.990 176.870 -0.103 0.000 1.123 168 L CA -0.260 54.529 54.840 -0.085 0.000 0.890 168 L CB -0.008 42.023 42.059 -0.047 0.000 1.103 168 L HN 0.113 nan 8.230 nan 0.000 0.468 169 R N 0.605 121.061 120.500 -0.074 0.000 2.640 169 R HA 0.180 4.520 4.340 -0.000 0.000 0.270 169 R C 1.247 177.501 176.300 -0.078 0.000 1.024 169 R CA 0.936 56.999 56.100 -0.062 0.000 1.085 169 R CB 0.075 30.348 30.300 -0.044 0.000 0.963 169 R HN 0.298 nan 8.270 nan 0.000 0.426 170 G N 1.461 110.225 108.800 -0.061 0.000 2.217 170 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 170 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 170 G C -0.123 174.729 174.900 -0.079 0.000 0.990 170 G CA -0.053 45.010 45.100 -0.062 0.000 0.627 170 G HN 0.420 nan 8.290 nan 0.000 0.522 171 K N 1.211 121.545 120.400 -0.109 0.000 2.218 171 K HA 0.546 4.866 4.320 -0.000 0.000 0.276 171 K C 0.298 176.897 176.600 -0.001 0.000 1.022 171 K CA -0.238 55.977 56.287 -0.120 0.000 0.946 171 K CB 0.610 32.977 32.500 -0.221 0.000 1.000 171 K HN 0.010 nan 8.250 nan 0.000 0.468 172 K N 3.216 123.634 120.400 0.030 0.000 2.267 172 K HA 0.110 4.430 4.320 -0.000 0.000 0.282 172 K C -0.897 175.781 176.600 0.131 0.000 1.078 172 K CA -0.323 56.008 56.287 0.074 0.000 0.903 172 K CB 0.477 33.008 32.500 0.052 0.000 1.111 172 K HN 0.541 nan 8.250 nan 0.000 0.475 173 Y N 2.211 122.528 120.300 0.027 0.000 2.331 173 Y HA 0.270 4.820 4.550 -0.000 0.000 0.338 173 Y C -0.602 175.325 175.900 0.045 0.000 0.976 173 Y CA -0.806 57.324 58.100 0.049 0.000 1.137 173 Y CB 1.148 39.637 38.460 0.048 0.000 1.172 173 Y HN 0.194 nan 8.280 nan 0.000 0.478 174 V N 8.310 128.055 119.914 -0.282 0.000 2.334 174 V HA 0.207 4.327 4.120 -0.000 0.000 0.281 174 V C -0.787 175.182 176.094 -0.209 0.000 1.016 174 V CA -0.812 61.382 62.300 -0.177 0.000 0.832 174 V CB 1.116 32.785 31.823 -0.257 0.000 0.999 174 V HN 0.619 nan 8.190 nan 0.000 0.439 175 L N 5.510 126.775 121.223 0.069 0.000 2.282 175 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 175 L C 0.266 177.285 176.870 0.250 0.000 1.075 175 L CA 0.765 55.735 54.840 0.216 0.000 0.839 175 L CB 1.033 43.316 42.059 0.372 0.000 1.219 175 L HN 0.693 nan 8.230 nan 0.000 0.434 176 T N 4.434 119.117 114.554 0.216 0.000 2.829 176 T HA 0.304 4.654 4.350 -0.000 0.000 0.282 176 T C -0.666 174.256 174.700 0.370 0.000 0.990 176 T CA -0.441 61.833 62.100 0.290 0.000 1.028 176 T CB 0.275 69.264 68.868 0.202 0.000 0.951 176 T HN 0.608 nan 8.240 nan 0.000 0.460 177 W N 3.719 125.094 121.300 0.125 0.000 2.126 177 W HA 0.516 5.176 4.660 -0.000 0.000 0.346 177 W C 0.021 176.486 176.519 -0.090 0.000 1.279 177 W CA 0.096 57.254 57.345 -0.311 0.000 1.259 177 W CB 0.730 29.651 29.460 -0.898 0.000 1.133 177 W HN 0.633 nan 8.180 nan 0.000 0.592 178 T N 4.385 118.286 114.554 -1.088 0.000 2.900 178 T HA 0.218 4.568 4.350 -0.000 0.000 0.303 178 T C -1.426 172.417 174.700 -1.429 0.000 1.142 178 T CA -0.614 61.033 62.100 -0.754 0.000 1.007 178 T CB 0.338 69.053 68.868 -0.254 0.000 1.156 178 T HN 0.293 nan 8.240 nan 0.000 0.490 179 Y N 4.102 123.969 120.300 -0.722 0.000 2.497 179 Y HA 0.450 5.000 4.550 -0.000 0.000 0.334 179 Y C 0.017 175.777 175.900 -0.234 0.000 1.199 179 Y CA 0.105 57.963 58.100 -0.403 0.000 1.425 179 Y CB 0.304 38.755 38.460 -0.015 0.000 1.291 179 Y HN 0.669 nan 8.280 nan 0.000 0.562 180 H N 7.034 125.447 119.070 -1.094 0.000 3.085 180 H HA 0.222 4.778 4.556 -0.000 0.000 0.356 180 H C -2.443 172.381 175.328 -0.839 0.000 1.178 180 H CA -1.708 53.793 56.048 -0.911 0.000 1.214 180 H CB 2.864 32.338 29.762 -0.480 0.000 1.881 180 H HN 0.441 nan 8.280 nan 0.000 0.538 181 P HA -0.002 nan 4.420 nan 0.000 0.228 181 P C -0.098 177.179 177.300 -0.038 0.000 1.151 181 P CA 0.833 63.742 63.100 -0.319 0.000 0.770 181 P CB 1.043 32.547 31.700 -0.327 0.000 0.786 182 K N -0.172 120.368 120.400 0.234 0.000 2.512 182 K HA 0.422 4.742 4.320 -0.000 0.000 0.263 182 K C -2.879 173.640 176.600 -0.135 0.000 0.966 182 K CA -2.664 53.657 56.287 0.056 0.000 0.851 182 K CB 2.798 35.290 32.500 -0.013 0.000 1.395 182 K HN -0.228 nan 8.250 nan 0.000 0.440 183 P HA 0.146 nan 4.420 nan 0.000 0.276 183 P C -0.899 176.062 177.300 -0.565 0.000 1.235 183 P CA -0.025 62.701 63.100 -0.623 0.000 0.772 183 P CB 0.733 31.514 31.700 -1.532 0.000 0.871 184 L N 2.142 123.216 121.223 -0.249 0.000 2.271 184 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 184 L C 0.893 178.048 176.870 0.474 0.000 1.013 184 L CA -1.217 53.628 54.840 0.009 0.000 0.820 184 L CB 1.086 43.064 42.059 -0.134 0.000 1.352 184 L HN 0.301 nan 8.230 nan 0.000 0.443 185 N N -0.352 118.728 118.700 0.633 0.000 2.508 185 N HA 0.029 4.769 4.740 -0.000 0.000 0.264 185 N C 0.674 176.298 175.510 0.190 0.000 1.216 185 N CA 0.267 53.551 53.050 0.389 0.000 0.943 185 N CB 1.109 39.809 38.487 0.355 0.000 1.113 185 N HN 0.674 nan 8.380 nan 0.000 0.447 186 T N -0.161 114.392 114.554 -0.002 0.000 3.081 186 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 186 T C 1.644 176.178 174.700 -0.276 0.000 1.100 186 T CA 0.316 62.279 62.100 -0.228 0.000 1.038 186 T CB -0.266 68.291 68.868 -0.518 0.000 0.962 186 T HN 0.464 nan 8.240 nan 0.000 0.516 187 A N 2.027 124.734 122.820 -0.188 0.000 1.882 187 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 187 A C 2.497 179.988 177.584 -0.154 0.000 1.253 187 A CA 2.449 54.364 52.037 -0.203 0.000 0.664 187 A CB -1.449 17.405 19.000 -0.243 0.000 0.838 187 A HN 0.439 nan 8.150 nan 0.000 0.460 188 V N -0.435 119.441 119.914 -0.063 0.000 2.407 188 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 188 V C 3.021 179.070 176.094 -0.075 0.000 1.055 188 V CA 2.087 64.379 62.300 -0.013 0.000 1.049 188 V CB -1.375 30.450 31.823 0.004 0.000 0.662 188 V HN 0.702 nan 8.190 nan 0.000 0.455 189 A N 0.677 123.388 122.820 -0.183 0.000 1.877 189 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 189 A C 2.084 179.468 177.584 -0.333 0.000 1.186 189 A CA 1.942 53.794 52.037 -0.308 0.000 0.620 189 A CB -0.659 17.880 19.000 -0.769 0.000 0.822 189 A HN 0.596 nan 8.150 nan 0.000 0.443 190 N N 0.372 118.799 118.700 -0.456 0.000 2.120 190 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 190 N C 1.932 177.254 175.510 -0.312 0.000 1.024 190 N CA 1.589 54.288 53.050 -0.585 0.000 0.852 190 N CB -0.553 37.178 38.487 -1.258 0.000 1.003 190 N HN 0.416 nan 8.380 nan 0.000 0.424 191 S N 0.719 116.297 115.700 -0.204 0.000 2.368 191 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 191 S C 2.096 176.665 174.600 -0.051 0.000 1.029 191 S CA 0.936 59.097 58.200 -0.065 0.000 0.988 191 S CB -0.221 62.966 63.200 -0.022 0.000 0.838 191 S HN 0.495 nan 8.310 nan 0.000 0.462 192 A N 1.260 124.047 122.820 -0.055 0.000 1.908 192 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 192 A C 2.109 179.663 177.584 -0.051 0.000 1.181 192 A CA 1.469 53.475 52.037 -0.051 0.000 0.627 192 A CB -0.759 18.325 19.000 0.141 0.000 0.818 192 A HN 0.432 nan 8.150 nan 0.000 0.445 193 L N -0.320 120.897 121.223 -0.010 0.000 2.017 193 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 193 L C 2.546 179.425 176.870 0.015 0.000 1.073 193 L CA 2.787 57.636 54.840 0.014 0.000 0.745 193 L CB -1.073 41.008 42.059 0.036 0.000 0.894 193 L HN 0.395 nan 8.230 nan 0.000 0.432 194 T N -0.174 114.422 114.554 0.071 0.000 2.607 194 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 194 T C 1.838 176.541 174.700 0.006 0.000 1.049 194 T CA 2.186 64.360 62.100 0.124 0.000 1.162 194 T CB -0.424 68.576 68.868 0.220 0.000 0.863 194 T HN 0.310 nan 8.240 nan 0.000 0.424 195 I N 1.136 121.681 120.570 -0.043 0.000 2.439 195 I HA 0.067 4.237 4.170 -0.000 0.000 0.251 195 I C 2.433 178.455 176.117 -0.159 0.000 1.139 195 I CA 0.731 61.983 61.300 -0.080 0.000 1.438 195 I CB -0.643 37.324 38.000 -0.054 0.000 1.085 195 I HN 0.188 nan 8.210 nan 0.000 0.427 196 A N -0.544 122.103 122.820 -0.289 0.000 1.930 196 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 196 A C 2.378 179.801 177.584 -0.268 0.000 1.175 196 A CA 2.310 54.044 52.037 -0.504 0.000 0.627 196 A CB -1.383 16.934 19.000 -1.139 0.000 0.815 196 A HN 0.546 nan 8.150 nan 0.000 0.443 197 T N -2.635 111.828 114.554 -0.151 0.000 2.851 197 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 197 T C 1.953 176.621 174.700 -0.053 0.000 1.043 197 T CA 1.199 63.259 62.100 -0.067 0.000 1.140 197 T CB -0.263 68.601 68.868 -0.008 0.000 0.872 197 T HN 0.312 nan 8.240 nan 0.000 0.446 198 R N 0.678 121.146 120.500 -0.054 0.000 2.127 198 R HA 0.134 4.473 4.340 -0.000 0.000 0.238 198 R C 2.126 178.397 176.300 -0.048 0.000 1.134 198 R CA 1.202 57.275 56.100 -0.046 0.000 0.975 198 R CB -0.688 29.583 30.300 -0.050 0.000 0.865 198 R HN 0.312 nan 8.270 nan 0.000 0.447 199 M N -0.912 118.646 119.600 -0.070 0.000 2.595 199 M HA 0.241 4.721 4.480 -0.000 0.000 0.248 199 M C 0.792 177.057 176.300 -0.057 0.000 1.119 199 M CA 1.056 56.318 55.300 -0.064 0.000 1.079 199 M CB -0.235 32.314 32.600 -0.085 0.000 1.472 199 M HN 0.425 nan 8.290 nan 0.000 0.501 200 G N 1.552 110.319 108.800 -0.055 0.000 2.171 200 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.238 200 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.238 200 G C 0.070 174.945 174.900 -0.042 0.000 1.039 200 G CA 0.032 45.108 45.100 -0.041 0.000 0.759 200 G HN 0.403 nan 8.290 nan 0.000 0.501 201 M N 0.060 119.628 119.600 -0.054 0.000 2.368 201 M HA 0.351 4.830 4.480 -0.000 0.000 0.311 201 M C -0.324 175.981 176.300 0.008 0.000 1.168 201 M CA -0.678 54.605 55.300 -0.028 0.000 1.044 201 M CB 0.614 33.198 32.600 -0.026 0.000 1.506 201 M HN -0.037 nan 8.290 nan 0.000 0.475 202 D N 2.107 122.529 120.400 0.037 0.000 2.402 202 D HA 0.231 4.871 4.640 -0.000 0.000 0.235 202 D C -0.717 175.644 176.300 0.102 0.000 1.226 202 D CA 0.099 54.130 54.000 0.052 0.000 0.918 202 D CB 0.146 40.972 40.800 0.043 0.000 1.043 202 D HN 0.114 nan 8.370 nan 0.000 0.506 203 V N 2.484 122.456 119.914 0.098 0.000 2.509 203 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 203 V C 0.675 176.849 176.094 0.134 0.000 1.047 203 V CA -0.191 62.203 62.300 0.157 0.000 0.952 203 V CB 1.813 33.703 31.823 0.112 0.000 0.988 203 V HN 0.407 nan 8.190 nan 0.000 0.469 204 T N 5.681 120.331 114.554 0.159 0.000 2.881 204 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 204 T C -0.746 174.033 174.700 0.131 0.000 0.990 204 T CA -0.309 61.856 62.100 0.108 0.000 0.976 204 T CB 1.255 70.163 68.868 0.067 0.000 0.970 204 T HN 0.440 nan 8.240 nan 0.000 0.438 205 L N 5.264 126.561 121.223 0.123 0.000 2.282 205 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 205 L C -0.666 176.288 176.870 0.139 0.000 1.075 205 L CA -0.369 54.572 54.840 0.168 0.000 0.839 205 L CB 0.030 42.185 42.059 0.160 0.000 1.219 205 L HN 0.624 nan 8.230 nan 0.000 0.434 206 L N 6.700 128.036 121.223 0.188 0.000 2.257 206 L HA 0.522 4.862 4.340 -0.000 0.000 0.290 206 L C -0.705 176.337 176.870 0.287 0.000 1.044 206 L CA -0.424 54.524 54.840 0.180 0.000 0.810 206 L CB 0.423 42.582 42.059 0.166 0.000 1.193 206 L HN 0.954 nan 8.230 nan 0.000 0.425 207 C N 2.883 122.281 119.300 0.163 0.000 3.236 207 C HA 0.618 5.078 4.460 -0.000 0.000 0.312 207 C C -1.536 173.315 174.990 -0.232 0.000 1.374 207 C CA -1.410 57.561 59.018 -0.078 0.000 1.455 207 C CB 1.578 29.298 27.740 -0.033 0.000 1.834 207 C HN 0.573 nan 8.230 nan 0.000 0.460 208 P HA -0.013 nan 4.420 nan 0.000 0.212 208 P C 0.495 177.483 177.300 -0.518 0.000 1.180 208 P CA 2.607 64.964 63.100 -1.238 0.000 0.906 208 P CB -0.127 29.999 31.700 -2.623 0.000 0.782 209 T N -6.784 107.509 114.554 -0.435 0.000 2.901 209 T HA 0.460 4.810 4.350 -0.000 0.000 0.293 209 T C -2.504 172.234 174.700 0.063 0.000 1.084 209 T CA -2.239 59.709 62.100 -0.254 0.000 1.008 209 T CB 1.623 70.440 68.868 -0.084 0.000 1.170 209 T HN -0.265 nan 8.240 nan 0.000 0.509 210 P HA -0.048 nan 4.420 nan 0.000 0.222 210 P C 0.599 178.013 177.300 0.190 0.000 1.142 210 P CA 0.899 64.114 63.100 0.192 0.000 0.788 210 P CB -0.029 31.726 31.700 0.091 0.000 0.767 211 D N -2.547 117.950 120.400 0.162 0.000 2.312 211 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 211 D C 1.029 177.339 176.300 0.018 0.000 0.964 211 D CA 0.993 55.052 54.000 0.098 0.000 0.877 211 D CB -0.487 40.355 40.800 0.069 0.000 0.924 211 D HN 0.302 nan 8.370 nan 0.000 0.515 212 Y N 0.267 120.602 120.300 0.058 0.000 2.466 212 Y HA 0.239 4.789 4.550 -0.000 0.000 0.272 212 Y C 0.934 177.071 175.900 0.396 0.000 1.169 212 Y CA -0.401 57.798 58.100 0.165 0.000 1.285 212 Y CB -0.122 38.202 38.460 -0.228 0.000 1.078 212 Y HN -0.128 nan 8.280 nan 0.000 0.523 213 I N 1.603 122.385 120.570 0.355 0.000 2.710 213 I HA -0.103 4.067 4.170 -0.000 0.000 0.286 213 I C 0.155 176.371 176.117 0.166 0.000 1.181 213 I CA 0.143 61.600 61.300 0.262 0.000 1.430 213 I CB 0.453 38.564 38.000 0.185 0.000 1.367 213 I HN -0.019 nan 8.210 nan 0.000 0.577 214 L N 4.860 126.128 121.223 0.075 0.000 2.452 214 L HA 0.090 4.430 4.340 -0.000 0.000 0.267 214 L C 0.888 177.763 176.870 0.007 0.000 1.188 214 L CA -0.270 54.538 54.840 -0.054 0.000 0.821 214 L CB 0.021 42.002 42.059 -0.130 0.000 1.102 214 L HN 0.612 nan 8.230 nan 0.000 0.470 215 D N 1.652 122.056 120.400 0.008 0.000 2.601 215 D HA -0.127 4.513 4.640 -0.000 0.000 0.229 215 D C 0.965 177.247 176.300 -0.031 0.000 1.140 215 D CA 0.447 54.487 54.000 0.065 0.000 0.862 215 D CB 0.810 41.777 40.800 0.279 0.000 1.192 215 D HN 0.594 nan 8.370 nan 0.000 0.480 216 E N 2.829 122.989 120.200 -0.065 0.000 2.130 216 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 216 E C 2.033 178.478 176.600 -0.258 0.000 0.998 216 E CA 0.884 57.218 56.400 -0.109 0.000 0.806 216 E CB 0.038 29.689 29.700 -0.082 0.000 0.738 216 E HN 0.484 nan 8.360 nan 0.000 0.459 217 R N 0.398 120.611 120.500 -0.478 0.000 2.113 217 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 217 R C 1.958 177.578 176.300 -1.134 0.000 1.142 217 R CA 1.961 57.526 56.100 -0.891 0.000 0.953 217 R CB -0.287 29.239 30.300 -1.289 0.000 0.860 217 R HN 0.306 nan 8.270 nan 0.000 0.438 218 Y N -0.849 119.152 120.300 -0.498 0.000 2.337 218 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 218 Y C 2.436 178.299 175.900 -0.061 0.000 1.123 218 Y CA 0.168 58.079 58.100 -0.314 0.000 1.201 218 Y CB -0.018 38.307 38.460 -0.225 0.000 1.011 218 Y HN 0.020 nan 8.280 nan 0.000 0.545 219 M N 0.053 119.664 119.600 0.017 0.000 2.175 219 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 219 M C 1.244 177.583 176.300 0.065 0.000 1.063 219 M CA 1.404 56.737 55.300 0.054 0.000 1.119 219 M CB -0.837 31.782 32.600 0.031 0.000 1.377 219 M HN 0.255 nan 8.290 nan 0.000 0.415 220 D N -0.921 119.491 120.400 0.019 0.000 2.117 220 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 220 D C 1.941 178.369 176.300 0.215 0.000 0.982 220 D CA 0.858 54.904 54.000 0.076 0.000 0.828 220 D CB -0.254 40.563 40.800 0.029 0.000 0.967 220 D HN 0.328 nan 8.370 nan 0.000 0.464 221 W N 1.847 123.146 121.300 -0.002 0.000 2.333 221 W HA -0.074 4.586 4.660 -0.000 0.000 0.316 221 W C 2.657 179.191 176.519 0.025 0.000 1.215 221 W CA 0.935 58.291 57.345 0.018 0.000 1.278 221 W CB -1.301 28.194 29.460 0.059 0.000 1.154 221 W HN -0.035 nan 8.180 nan 0.000 0.486 222 A N 0.272 123.263 122.820 0.285 0.000 1.865 222 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 222 A C 2.213 179.861 177.584 0.107 0.000 1.191 222 A CA 3.152 55.285 52.037 0.159 0.000 0.623 222 A CB -1.354 17.725 19.000 0.131 0.000 0.826 222 A HN 0.179 nan 8.150 nan 0.000 0.444 223 A N -0.779 122.103 122.820 0.104 0.000 1.865 223 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 223 A C 2.125 179.748 177.584 0.064 0.000 1.191 223 A CA 1.849 53.930 52.037 0.073 0.000 0.623 223 A CB -0.738 18.303 19.000 0.067 0.000 0.826 223 A HN 0.668 nan 8.150 nan 0.000 0.444 224 Q N -0.580 119.268 119.800 0.081 0.000 2.170 224 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 224 Q C 1.675 177.694 176.000 0.032 0.000 0.976 224 Q CA 1.384 57.221 55.803 0.057 0.000 0.858 224 Q CB -0.198 28.582 28.738 0.071 0.000 0.907 224 Q HN 0.636 nan 8.270 nan 0.000 0.433 225 N N -0.248 118.474 118.700 0.038 0.000 2.300 225 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 225 N C 1.827 177.342 175.510 0.009 0.000 1.016 225 N CA 0.683 53.739 53.050 0.011 0.000 0.876 225 N CB -0.110 38.383 38.487 0.010 0.000 0.979 225 N HN 0.030 nan 8.380 nan 0.000 0.432 226 V N 1.828 121.754 119.914 0.021 0.000 2.287 226 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 226 V C 2.449 178.550 176.094 0.011 0.000 1.053 226 V CA 1.912 64.222 62.300 0.015 0.000 1.027 226 V CB -0.981 30.857 31.823 0.026 0.000 0.646 226 V HN 0.282 nan 8.190 nan 0.000 0.447 227 A N -0.544 122.285 122.820 0.015 0.000 1.908 227 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 227 A C 2.182 179.768 177.584 0.004 0.000 1.181 227 A CA 2.045 54.088 52.037 0.011 0.000 0.627 227 A CB -0.451 18.558 19.000 0.014 0.000 0.818 227 A HN 0.646 nan 8.150 nan 0.000 0.445 228 E N -0.504 119.696 120.200 0.001 0.000 2.072 228 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 228 E C 2.076 178.671 176.600 -0.008 0.000 0.982 228 E CA 1.239 57.636 56.400 -0.005 0.000 0.803 228 E CB -0.051 29.643 29.700 -0.011 0.000 0.755 228 E HN 0.549 nan 8.360 nan 0.000 0.453 229 S N -1.002 114.693 115.700 -0.009 0.000 2.501 229 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 229 S C 1.308 175.901 174.600 -0.012 0.000 0.997 229 S CA 0.578 58.770 58.200 -0.013 0.000 0.919 229 S CB 0.779 63.967 63.200 -0.020 0.000 0.778 229 S HN 0.492 nan 8.310 nan 0.000 0.523 230 G N 1.202 109.998 108.800 -0.007 0.000 2.137 230 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.237 230 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.237 230 G C 0.333 175.230 174.900 -0.005 0.000 1.002 230 G CA 0.009 45.106 45.100 -0.005 0.000 0.702 230 G HN 0.771 nan 8.290 nan 0.000 0.515 231 G N -0.556 108.241 108.800 -0.004 0.000 2.695 231 G HA2 0.898 4.858 3.960 -0.000 0.000 0.213 231 G HA3 0.898 4.858 3.960 -0.000 0.000 0.213 231 G C 0.240 175.145 174.900 0.009 0.000 1.406 231 G CA 0.653 45.751 45.100 -0.002 0.000 1.049 231 G HN 1.829 nan 8.290 nan 0.000 0.573 232 S N -1.767 113.942 115.700 0.016 0.000 2.550 232 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 232 S C -1.479 173.143 174.600 0.038 0.000 1.145 232 S CA -0.678 57.538 58.200 0.027 0.000 0.852 232 S CB 1.920 65.136 63.200 0.028 0.000 1.119 232 S HN 0.934 nan 8.310 nan 0.000 0.465 233 L N 0.965 122.214 121.223 0.043 0.000 2.323 233 L HA 0.825 5.165 4.340 -0.000 0.000 0.265 233 L C -0.951 175.952 176.870 0.054 0.000 1.012 233 L CA -0.159 54.714 54.840 0.055 0.000 0.820 233 L CB 1.923 44.016 42.059 0.057 0.000 1.334 233 L HN 1.042 nan 8.230 nan 0.000 0.427 234 Q N 2.318 122.153 119.800 0.060 0.000 2.443 234 Q HA 0.458 4.798 4.340 -0.000 0.000 0.258 234 Q C -2.206 173.820 176.000 0.044 0.000 0.967 234 Q CA -0.587 55.246 55.803 0.050 0.000 0.951 234 Q CB 2.056 30.822 28.738 0.047 0.000 1.459 234 Q HN 0.540 nan 8.270 nan 0.000 0.415 235 V N 2.221 122.151 119.914 0.026 0.000 2.481 235 V HA 0.718 4.838 4.120 -0.000 0.000 0.286 235 V C -0.131 175.908 176.094 -0.092 0.000 1.042 235 V CA -0.211 62.076 62.300 -0.021 0.000 0.928 235 V CB 1.512 33.331 31.823 -0.005 0.000 0.986 235 V HN 0.702 nan 8.190 nan 0.000 0.462 236 S N 1.815 117.398 115.700 -0.196 0.000 2.588 236 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 236 S C -0.397 173.967 174.600 -0.394 0.000 1.130 236 S CA -0.597 57.485 58.200 -0.197 0.000 0.855 236 S CB 1.485 64.667 63.200 -0.030 0.000 1.116 236 S HN 0.827 nan 8.310 nan 0.000 0.472 237 H N 1.270 120.398 119.070 0.096 0.000 3.052 237 H HA 0.292 4.848 4.556 -0.000 0.000 0.257 237 H C -1.093 174.299 175.328 0.108 0.000 1.193 237 H CA -0.176 55.935 56.048 0.104 0.000 1.072 237 H CB 0.462 30.262 29.762 0.063 0.000 1.685 237 H HN 0.568 nan 8.280 nan 0.000 0.630 238 D N 0.856 121.342 120.400 0.144 0.000 2.453 238 D HA 0.232 4.872 4.640 -0.000 0.000 0.238 238 D C 1.243 177.573 176.300 0.050 0.000 1.088 238 D CA -0.375 53.680 54.000 0.091 0.000 0.854 238 D CB 0.732 41.582 40.800 0.082 0.000 1.076 238 D HN -0.029 nan 8.370 nan 0.000 0.533 239 I N 2.245 122.793 120.570 -0.036 0.000 2.068 239 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 239 I C 1.384 177.561 176.117 0.099 0.000 1.046 239 I CA 1.313 62.589 61.300 -0.041 0.000 1.306 239 I CB -0.104 37.732 38.000 -0.273 0.000 1.023 239 I HN 0.461 nan 8.210 nan 0.000 0.399 240 D N 0.510 120.919 120.400 0.015 0.000 2.133 240 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 240 D C 2.340 178.692 176.300 0.087 0.000 0.997 240 D CA 1.896 55.913 54.000 0.029 0.000 0.840 240 D CB -0.138 40.658 40.800 -0.007 0.000 0.947 240 D HN 0.403 nan 8.370 nan 0.000 0.452 241 S N -0.115 115.631 115.700 0.077 0.000 2.406 241 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 241 S C 2.104 176.757 174.600 0.089 0.000 1.020 241 S CA 0.844 59.089 58.200 0.074 0.000 0.965 241 S CB -0.292 62.943 63.200 0.059 0.000 0.798 241 S HN 0.250 nan 8.310 nan 0.000 0.488 242 A N 0.954 123.838 122.820 0.107 0.000 1.873 242 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 242 A C 2.032 179.649 177.584 0.056 0.000 1.186 242 A CA 1.330 53.409 52.037 0.070 0.000 0.616 242 A CB -1.220 17.811 19.000 0.053 0.000 0.823 242 A HN 0.558 nan 8.150 nan 0.000 0.442 243 Y N 0.297 120.605 120.300 0.013 0.000 2.224 243 Y HA 0.140 4.690 4.550 -0.000 0.000 0.289 243 Y C 1.860 177.776 175.900 0.026 0.000 1.146 243 Y CA 0.126 58.237 58.100 0.019 0.000 1.182 243 Y CB -0.718 37.743 38.460 0.001 0.000 0.983 243 Y HN 0.301 nan 8.280 nan 0.000 0.524 244 A N 0.693 123.622 122.820 0.180 0.000 2.592 244 A HA 0.254 4.574 4.320 -0.000 0.000 0.250 244 A C 1.698 179.334 177.584 0.087 0.000 1.017 244 A CA 0.885 52.989 52.037 0.111 0.000 0.794 244 A CB -1.136 17.913 19.000 0.080 0.000 0.917 244 A HN 1.016 nan 8.150 nan 0.000 0.515 245 G N 1.201 110.051 108.800 0.083 0.000 2.233 245 G HA2 0.101 4.061 3.960 -0.000 0.000 0.270 245 G HA3 0.101 4.061 3.960 -0.000 0.000 0.270 245 G C 0.562 175.505 174.900 0.072 0.000 1.011 245 G CA 0.746 45.888 45.100 0.071 0.000 0.762 245 G HN 2.282 nan 8.290 nan 0.000 0.511 246 A N -0.557 122.311 122.820 0.080 0.000 2.388 246 A HA 0.603 4.923 4.320 -0.000 0.000 0.257 246 A C 1.104 178.749 177.584 0.101 0.000 1.095 246 A CA 0.437 52.512 52.037 0.064 0.000 0.791 246 A CB 0.495 19.503 19.000 0.012 0.000 1.029 246 A HN 0.202 nan 8.150 nan 0.000 0.489 247 D N 0.332 120.803 120.400 0.118 0.000 2.277 247 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 247 D C -0.045 176.421 176.300 0.277 0.000 0.970 247 D CA 1.218 55.352 54.000 0.223 0.000 0.874 247 D CB 0.453 41.356 40.800 0.171 0.000 0.982 247 D HN 0.257 nan 8.370 nan 0.000 0.504 248 V N 1.287 121.293 119.914 0.154 0.000 2.760 248 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 248 V C -0.348 175.665 176.094 -0.134 0.000 1.077 248 V CA -0.856 61.481 62.300 0.062 0.000 0.910 248 V CB 2.923 34.823 31.823 0.129 0.000 1.008 248 V HN -0.273 nan 8.190 nan 0.000 0.424 249 V N 4.369 124.247 119.914 -0.061 0.000 2.443 249 V HA 0.446 4.566 4.120 -0.000 0.000 0.293 249 V C -1.306 174.824 176.094 0.060 0.000 1.021 249 V CA -0.618 61.648 62.300 -0.057 0.000 0.848 249 V CB 1.715 33.596 31.823 0.096 0.000 0.998 249 V HN 0.837 nan 8.190 nan 0.000 0.424 250 Y N 3.646 123.809 120.300 -0.227 0.000 2.328 250 Y HA 0.734 5.284 4.550 -0.000 0.000 0.333 250 Y C 0.312 176.212 175.900 0.001 0.000 0.958 250 Y CA -0.652 57.350 58.100 -0.164 0.000 1.167 250 Y CB 1.482 39.832 38.460 -0.183 0.000 1.151 250 Y HN 0.738 nan 8.280 nan 0.000 0.470 251 A N 5.295 128.036 122.820 -0.133 0.000 2.306 251 A HA 0.781 5.101 4.320 -0.000 0.000 0.314 251 A C -1.166 176.294 177.584 -0.206 0.000 1.164 251 A CA -0.566 51.496 52.037 0.042 0.000 0.822 251 A CB 1.206 20.442 19.000 0.395 0.000 1.130 251 A HN 0.596 nan 8.150 nan 0.000 0.496 252 K N 0.716 121.090 120.400 -0.043 0.000 2.570 252 K HA 0.423 4.742 4.320 -0.000 0.000 0.256 252 K C -0.994 175.607 176.600 0.002 0.000 0.939 252 K CA -0.010 56.247 56.287 -0.050 0.000 0.833 252 K CB 1.641 34.127 32.500 -0.024 0.000 1.318 252 K HN 0.750 nan 8.250 nan 0.000 0.433 253 S N 3.574 119.201 115.700 -0.122 0.000 2.578 253 S HA 0.887 5.357 4.470 -0.000 0.000 0.283 253 S C -1.511 173.109 174.600 0.034 0.000 1.195 253 S CA -0.242 57.698 58.200 -0.433 0.000 1.050 253 S CB 0.219 63.170 63.200 -0.416 0.000 1.012 253 S HN 0.636 nan 8.310 nan 0.000 0.511 254 W N 1.615 122.889 121.300 -0.043 0.000 3.818 254 W HA 0.587 5.247 4.660 -0.000 0.000 0.283 254 W C -0.552 176.209 176.519 0.403 0.000 1.265 254 W CA -0.994 56.455 57.345 0.174 0.000 1.226 254 W CB -0.047 29.518 29.460 0.176 0.000 1.281 254 W HN 0.837 nan 8.180 nan 0.000 0.539 255 G N 2.182 111.190 108.800 0.347 0.000 2.380 255 G HA2 0.527 4.487 3.960 -0.000 0.000 0.262 255 G HA3 0.527 4.487 3.960 -0.000 0.000 0.262 255 G C 0.157 175.318 174.900 0.435 0.000 1.243 255 G CA -0.215 45.022 45.100 0.228 0.000 0.865 255 G HN 1.261 nan 8.290 nan 0.000 0.513 256 A N 2.465 125.256 122.820 -0.049 0.000 2.584 256 A HA 0.126 4.446 4.320 -0.000 0.000 0.239 256 A C 1.609 179.407 177.584 0.357 0.000 1.043 256 A CA -0.158 51.744 52.037 -0.225 0.000 0.756 256 A CB 0.105 18.571 19.000 -0.891 0.000 0.963 256 A HN 0.781 nan 8.150 nan 0.000 0.511 257 L N 3.712 125.102 121.223 0.279 0.000 2.079 257 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 257 L C -0.217 176.854 176.870 0.334 0.000 1.081 257 L CA 1.396 56.366 54.840 0.216 0.000 0.752 257 L CB -1.190 40.689 42.059 -0.300 0.000 0.896 257 L HN 0.632 nan 8.230 nan 0.000 0.433 258 P HA -0.153 nan 4.420 nan 0.000 0.234 258 P C 0.788 178.135 177.300 0.078 0.000 1.167 258 P CA 1.255 64.466 63.100 0.184 0.000 0.763 258 P CB 0.030 31.829 31.700 0.165 0.000 0.835 259 F N -2.007 117.891 119.950 -0.085 0.000 2.653 259 F HA 0.309 4.836 4.527 -0.000 0.000 0.304 259 F C 0.844 176.106 175.800 -0.896 0.000 1.092 259 F CA -1.077 56.677 58.000 -0.410 0.000 1.279 259 F CB -0.610 38.136 39.000 -0.424 0.000 1.044 259 F HN -0.294 nan 8.300 nan 0.000 0.564 260 F N 0.996 120.711 119.950 -0.392 0.000 2.533 260 F HA 0.413 4.940 4.527 -0.000 0.000 0.378 260 F C 1.308 176.964 175.800 -0.239 0.000 1.070 260 F CA 0.976 58.831 58.000 -0.242 0.000 1.172 260 F CB 0.276 39.429 39.000 0.256 0.000 1.085 260 F HN 0.249 nan 8.300 nan 0.000 0.552 261 G N 3.145 111.791 108.800 -0.257 0.000 2.796 261 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.198 261 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.198 261 G C -0.343 174.424 174.900 -0.222 0.000 1.062 261 G CA -0.296 44.749 45.100 -0.092 0.000 0.752 261 G HN 0.664 nan 8.290 nan 0.000 0.487 262 N N -0.101 118.317 118.700 -0.471 0.000 2.540 262 N HA 0.543 5.283 4.740 -0.000 0.000 0.275 262 N C -0.846 174.425 175.510 -0.398 0.000 1.053 262 N CA -0.775 52.096 53.050 -0.299 0.000 0.876 262 N CB 0.605 38.992 38.487 -0.167 0.000 1.284 262 N HN 0.315 nan 8.380 nan 0.000 0.518 263 W N 2.679 124.026 121.300 0.079 0.000 2.637 263 W HA 0.404 5.064 4.660 -0.000 0.000 0.420 263 W C 1.115 177.682 176.519 0.079 0.000 0.766 263 W CA -0.515 56.878 57.345 0.080 0.000 2.499 263 W CB 0.675 30.148 29.460 0.022 0.000 1.395 263 W HN 0.475 nan 8.180 nan 0.000 0.802 264 E N 1.387 121.711 120.200 0.208 0.000 2.134 264 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 264 E C -0.459 176.236 176.600 0.159 0.000 0.937 264 E CA 0.720 57.215 56.400 0.159 0.000 0.874 264 E CB -1.078 28.682 29.700 0.100 0.000 0.853 264 E HN 0.053 nan 8.360 nan 0.000 0.471 265 P HA -0.118 nan 4.420 nan 0.000 0.234 265 P C 0.733 178.177 177.300 0.241 0.000 1.167 265 P CA 1.159 64.365 63.100 0.175 0.000 0.763 265 P CB 0.159 31.952 31.700 0.154 0.000 0.835 266 E N 0.496 120.860 120.200 0.273 0.000 2.276 266 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 266 E C 1.837 178.532 176.600 0.159 0.000 0.983 266 E CA 0.585 57.086 56.400 0.169 0.000 0.861 266 E CB -0.716 29.100 29.700 0.194 0.000 0.817 266 E HN 0.059 nan 8.360 nan 0.000 0.485 267 K N 1.286 121.799 120.400 0.188 0.000 2.044 267 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 267 K C -0.548 176.129 176.600 0.129 0.000 1.049 267 K CA 1.917 58.302 56.287 0.163 0.000 0.927 267 K CB -1.103 31.482 32.500 0.141 0.000 0.713 267 K HN 0.324 nan 8.250 nan 0.000 0.443 268 P HA -0.097 nan 4.420 nan 0.000 0.222 268 P C 1.329 178.634 177.300 0.008 0.000 1.153 268 P CA 1.243 64.371 63.100 0.047 0.000 0.798 268 P CB 0.001 31.726 31.700 0.041 0.000 0.796 269 I N 0.945 121.533 120.570 0.031 0.000 2.286 269 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 269 I C 2.960 179.080 176.117 0.005 0.000 1.104 269 I CA 1.280 62.572 61.300 -0.012 0.000 1.397 269 I CB -0.544 37.464 38.000 0.014 0.000 1.072 269 I HN -0.048 nan 8.210 nan 0.000 0.417 270 R N 0.859 121.448 120.500 0.147 0.000 2.090 270 R HA -0.109 4.231 4.340 -0.000 0.000 0.228 270 R C 1.336 177.808 176.300 0.285 0.000 1.110 270 R CA 1.676 57.964 56.100 0.314 0.000 0.973 270 R CB -0.747 29.820 30.300 0.445 0.000 0.869 270 R HN 0.194 nan 8.270 nan 0.000 0.440 271 D N 1.545 122.045 120.400 0.167 0.000 2.263 271 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 271 D C 1.691 177.895 176.300 -0.161 0.000 0.971 271 D CA 1.414 55.420 54.000 0.011 0.000 0.867 271 D CB 0.014 40.845 40.800 0.051 0.000 0.929 271 D HN 0.618 nan 8.370 nan 0.000 0.492 272 Q N -0.804 118.870 119.800 -0.210 0.000 2.403 272 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 272 Q C 0.262 176.107 176.000 -0.260 0.000 0.932 272 Q CA 0.549 56.169 55.803 -0.305 0.000 0.945 272 Q CB -0.039 28.429 28.738 -0.450 0.000 1.045 272 Q HN 0.432 nan 8.270 nan 0.000 0.511 273 Y N 1.630 121.960 120.300 0.050 0.000 2.720 273 Y HA 0.151 4.701 4.550 -0.000 0.000 0.268 273 Y C 1.131 177.057 175.900 0.043 0.000 1.142 273 Y CA -0.703 57.450 58.100 0.088 0.000 1.193 273 Y CB 0.757 39.057 38.460 -0.267 0.000 1.176 273 Y HN 0.275 nan 8.280 nan 0.000 0.542 274 Q N -0.044 119.733 119.800 -0.037 0.000 2.515 274 Q HA -0.128 4.212 4.340 -0.000 0.000 0.212 274 Q C 1.030 177.061 176.000 0.053 0.000 0.970 274 Q CA 1.014 56.605 55.803 -0.354 0.000 0.941 274 Q CB -0.413 27.806 28.738 -0.865 0.000 0.998 274 Q HN 0.615 nan 8.270 nan 0.000 0.518 275 H N -1.938 117.225 119.070 0.155 0.000 2.563 275 H HA 0.073 4.629 4.556 -0.000 0.000 0.264 275 H C 0.538 175.970 175.328 0.174 0.000 0.957 275 H CA -0.283 55.839 56.048 0.123 0.000 1.173 275 H CB -0.407 29.405 29.762 0.083 0.000 1.420 275 H HN 0.221 nan 8.280 nan 0.000 0.551 276 F N 1.923 121.715 119.950 -0.264 0.000 2.771 276 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 276 F C 1.294 177.106 175.800 0.019 0.000 1.177 276 F CA -0.221 57.724 58.000 -0.091 0.000 1.450 276 F CB -0.269 38.774 39.000 0.071 0.000 1.114 276 F HN 0.137 nan 8.300 nan 0.000 0.587 277 I N 0.683 121.339 120.570 0.144 0.000 2.710 277 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 277 I C 0.144 176.262 176.117 0.002 0.000 1.181 277 I CA -0.118 61.227 61.300 0.075 0.000 1.430 277 I CB 0.784 38.818 38.000 0.056 0.000 1.367 277 I HN -0.277 nan 8.210 nan 0.000 0.577 278 V N 8.199 128.099 119.914 -0.024 0.000 2.470 278 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 278 V C -0.498 175.476 176.094 -0.200 0.000 1.040 278 V CA 0.139 62.381 62.300 -0.096 0.000 1.008 278 V CB 0.755 32.482 31.823 -0.160 0.000 0.990 278 V HN 0.967 nan 8.190 nan 0.000 0.477 279 D N 2.853 123.140 120.400 -0.190 0.000 2.592 279 D HA 0.352 4.992 4.640 -0.000 0.000 0.263 279 D C 0.532 176.737 176.300 -0.158 0.000 1.132 279 D CA -0.616 53.283 54.000 -0.168 0.000 0.996 279 D CB 1.015 41.738 40.800 -0.128 0.000 1.442 279 D HN 0.397 nan 8.370 nan 0.000 0.486 280 E N -0.646 119.484 120.200 -0.118 0.000 2.160 280 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 280 E C 1.780 178.324 176.600 -0.095 0.000 0.991 280 E CA 0.834 57.181 56.400 -0.087 0.000 0.810 280 E CB 0.006 29.668 29.700 -0.063 0.000 0.742 280 E HN 0.394 nan 8.360 nan 0.000 0.466 281 R N 1.578 122.009 120.500 -0.116 0.000 2.073 281 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 281 R C 1.906 178.096 176.300 -0.184 0.000 1.134 281 R CA 1.649 57.674 56.100 -0.125 0.000 0.952 281 R CB 0.085 30.310 30.300 -0.124 0.000 0.850 281 R HN 0.046 nan 8.270 nan 0.000 0.433 282 K N -0.331 119.888 120.400 -0.303 0.000 2.007 282 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 282 K C 2.200 178.629 176.600 -0.285 0.000 1.047 282 K CA 1.270 57.207 56.287 -0.583 0.000 0.937 282 K CB -0.100 31.706 32.500 -1.157 0.000 0.718 282 K HN 0.121 nan 8.250 nan 0.000 0.438 283 M N 0.796 120.336 119.600 -0.100 0.000 2.202 283 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 283 M C 2.314 178.654 176.300 0.066 0.000 1.063 283 M CA 1.373 56.724 55.300 0.085 0.000 1.097 283 M CB -1.144 31.480 32.600 0.041 0.000 1.382 283 M HN 0.181 nan 8.290 nan 0.000 0.413 284 A N -0.219 122.603 122.820 0.003 0.000 2.121 284 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 284 A C 2.242 179.843 177.584 0.029 0.000 1.154 284 A CA 0.909 52.954 52.037 0.012 0.000 0.679 284 A CB -0.757 18.235 19.000 -0.014 0.000 0.795 284 A HN 0.507 nan 8.150 nan 0.000 0.458 285 L N 0.138 121.380 121.223 0.032 0.000 2.313 285 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 285 L C 1.839 178.772 176.870 0.105 0.000 1.119 285 L CA 0.783 55.657 54.840 0.057 0.000 0.809 285 L CB -0.923 41.163 42.059 0.046 0.000 0.933 285 L HN 0.551 nan 8.230 nan 0.000 0.449 286 T N -2.761 111.880 114.554 0.145 0.000 2.698 286 T HA -0.020 4.330 4.350 -0.000 0.000 0.295 286 T C 0.504 175.269 174.700 0.108 0.000 1.007 286 T CA -0.565 61.620 62.100 0.142 0.000 0.980 286 T CB 0.628 69.596 68.868 0.167 0.000 1.036 286 T HN 0.009 nan 8.240 nan 0.000 0.526 287 N N 1.040 119.805 118.700 0.108 0.000 3.303 287 N HA 0.049 4.789 4.740 -0.000 0.000 0.304 287 N C 0.133 175.717 175.510 0.125 0.000 1.302 287 N CA -0.068 53.043 53.050 0.102 0.000 1.213 287 N CB -1.609 36.935 38.487 0.095 0.000 1.481 287 N HN 0.773 nan 8.380 nan 0.000 0.546 288 N N -0.203 118.565 118.700 0.113 0.000 2.725 288 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 288 N C -0.093 175.508 175.510 0.151 0.000 1.031 288 N CA 0.967 54.087 53.050 0.118 0.000 0.720 288 N CB -1.147 37.409 38.487 0.114 0.000 0.930 288 N HN 0.566 nan 8.380 nan 0.000 0.543 289 G N -0.613 108.277 108.800 0.149 0.000 2.539 289 G HA2 0.460 4.419 3.960 -0.000 0.000 0.258 289 G HA3 0.460 4.419 3.960 -0.000 0.000 0.258 289 G C 0.391 175.352 174.900 0.103 0.000 1.202 289 G CA -0.152 45.045 45.100 0.161 0.000 0.851 289 G HN 0.793 nan 8.290 nan 0.000 0.556 290 V N -0.956 118.975 119.914 0.027 0.000 2.743 290 V HA 0.778 4.898 4.120 -0.000 0.000 0.301 290 V C -0.467 175.674 176.094 0.079 0.000 1.057 290 V CA -1.234 61.021 62.300 -0.075 0.000 1.006 290 V CB 1.416 32.967 31.823 -0.454 0.000 1.024 290 V HN 0.538 nan 8.190 nan 0.000 0.473 291 F N 2.389 122.323 119.950 -0.026 0.000 2.480 291 F HA 0.835 5.362 4.527 -0.000 0.000 0.329 291 F C 0.045 175.895 175.800 0.084 0.000 1.091 291 F CA -0.113 57.913 58.000 0.044 0.000 0.972 291 F CB 1.913 40.943 39.000 0.050 0.000 1.150 291 F HN 0.887 nan 8.300 nan 0.000 0.467 292 S N 3.724 118.814 115.700 -1.017 0.000 2.565 292 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 292 S C -2.207 171.929 174.600 -0.773 0.000 1.153 292 S CA -0.484 57.347 58.200 -0.615 0.000 0.835 292 S CB 1.120 64.351 63.200 0.051 0.000 1.122 292 S HN 0.951 nan 8.310 nan 0.000 0.462 293 H N 0.831 119.592 119.070 -0.514 0.000 3.012 293 H HA 0.323 4.879 4.556 -0.000 0.000 0.367 293 H C 0.941 176.151 175.328 -0.198 0.000 1.211 293 H CA 0.068 55.819 56.048 -0.496 0.000 1.139 293 H CB 1.570 31.155 29.762 -0.295 0.000 1.838 293 H HN 0.884 nan 8.280 nan 0.000 0.550 294 C N 2.590 121.675 119.300 -0.359 0.000 2.481 294 C HA 0.398 4.858 4.460 -0.000 0.000 0.275 294 C C 0.857 175.933 174.990 0.144 0.000 1.419 294 C CA -0.212 58.777 59.018 -0.049 0.000 1.773 294 C CB -1.461 26.212 27.740 -0.111 0.000 1.862 294 C HN 0.659 nan 8.230 nan 0.000 0.530 295 L N -0.805 120.679 121.223 0.435 0.000 0.586 295 L HA -0.066 4.274 4.340 -0.000 0.000 0.356 295 L C -2.256 174.743 176.870 0.215 0.000 1.005 295 L CA -0.087 54.923 54.840 0.282 0.000 1.223 295 L CB -1.169 40.976 42.059 0.143 0.000 0.023 295 L HN 0.170 nan 8.230 nan 0.000 0.092 296 P HA 0.321 nan 4.420 nan 0.000 0.275 296 P C -1.006 176.304 177.300 0.015 0.000 1.228 296 P CA -0.328 62.816 63.100 0.072 0.000 0.786 296 P CB 1.481 33.202 31.700 0.035 0.000 0.927 297 L N 3.041 124.185 121.223 -0.132 0.000 2.356 297 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 297 L C 0.078 176.842 176.870 -0.177 0.000 0.996 297 L CA -0.917 53.721 54.840 -0.337 0.000 0.822 297 L CB 1.403 43.127 42.059 -0.557 0.000 1.256 297 L HN 0.264 nan 8.230 nan 0.000 0.413 298 R N 4.883 125.291 120.500 -0.153 0.000 2.248 298 R HA 0.289 4.629 4.340 -0.000 0.000 0.337 298 R C -0.367 175.865 176.300 -0.113 0.000 1.085 298 R CA -0.384 55.643 56.100 -0.122 0.000 0.934 298 R CB 0.415 30.624 30.300 -0.151 0.000 1.034 298 R HN 0.566 nan 8.270 nan 0.000 0.465 299 R N 2.509 122.957 120.500 -0.088 0.000 2.623 299 R HA -0.029 4.311 4.340 -0.000 0.000 0.271 299 R C 0.288 176.552 176.300 -0.060 0.000 1.043 299 R CA -0.007 56.051 56.100 -0.069 0.000 1.083 299 R CB 0.276 30.545 30.300 -0.052 0.000 0.974 299 R HN 0.686 nan 8.270 nan 0.000 0.436 300 N N -0.589 118.079 118.700 -0.053 0.000 2.776 300 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 300 N C -1.073 174.428 175.510 -0.015 0.000 1.112 300 N CA 0.974 54.003 53.050 -0.036 0.000 0.733 300 N CB -0.974 37.495 38.487 -0.030 0.000 1.097 300 N HN 0.225 nan 8.380 nan 0.000 0.558 304 T N -0.509 113.958 114.554 -0.145 0.000 2.899 304 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 304 T C 0.419 175.067 174.700 -0.086 0.000 1.033 304 T CA 0.350 62.391 62.100 -0.098 0.000 1.084 304 T CB 0.698 69.510 68.868 -0.093 0.000 0.979 304 T HN 0.439 nan 8.240 nan 0.000 0.532 305 D N 1.389 121.755 120.400 -0.057 0.000 2.190 305 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 305 D C 2.257 178.534 176.300 -0.037 0.000 0.992 305 D CA 1.625 55.601 54.000 -0.040 0.000 0.854 305 D CB -0.636 40.146 40.800 -0.031 0.000 0.936 305 D HN 0.772 nan 8.370 nan 0.000 0.462 306 A N 0.335 123.126 122.820 -0.048 0.000 1.877 306 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 306 A C 2.527 180.082 177.584 -0.049 0.000 1.186 306 A CA 1.300 53.312 52.037 -0.043 0.000 0.620 306 A CB -0.704 18.267 19.000 -0.048 0.000 0.822 306 A HN 0.158 nan 8.150 nan 0.000 0.443 307 V N -0.160 119.698 119.914 -0.093 0.000 2.358 307 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 307 V C 2.680 178.753 176.094 -0.036 0.000 1.047 307 V CA 1.898 64.122 62.300 -0.128 0.000 1.035 307 V CB -0.676 30.946 31.823 -0.335 0.000 0.658 307 V HN 0.480 nan 8.190 nan 0.000 0.452 308 M N -0.102 119.488 119.600 -0.016 0.000 2.086 308 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 308 M C 1.730 178.070 176.300 0.067 0.000 1.067 308 M CA 1.686 57.033 55.300 0.079 0.000 1.116 308 M CB -1.170 31.459 32.600 0.047 0.000 1.348 308 M HN 0.365 nan 8.290 nan 0.000 0.407 309 D N 0.071 120.488 120.400 0.029 0.000 2.349 309 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 309 D C 0.716 177.033 176.300 0.027 0.000 1.029 309 D CA 0.117 54.132 54.000 0.025 0.000 0.879 309 D CB 0.116 40.922 40.800 0.010 0.000 0.906 309 D HN 0.180 nan 8.370 nan 0.000 0.528 310 S N 1.560 117.280 115.700 0.035 0.000 2.585 310 S HA 0.121 4.590 4.470 -0.000 0.000 0.273 310 S C -1.437 173.189 174.600 0.045 0.000 1.339 310 S CA -1.136 57.085 58.200 0.035 0.000 1.028 310 S CB 1.366 64.587 63.200 0.035 0.000 0.906 310 S HN -0.063 nan 8.310 nan 0.000 0.528 311 P HA 0.093 nan 4.420 nan 0.000 0.245 311 P C -0.062 177.261 177.300 0.038 0.000 1.212 311 P CA 0.532 63.654 63.100 0.037 0.000 0.774 311 P CB -0.132 31.588 31.700 0.034 0.000 0.999 312 N N -1.109 117.617 118.700 0.044 0.000 2.299 312 N HA 0.024 4.764 4.740 -0.000 0.000 0.187 312 N C 0.187 175.715 175.510 0.029 0.000 1.099 312 N CA 0.025 53.089 53.050 0.024 0.000 0.867 312 N CB -0.299 38.216 38.487 0.048 0.000 0.974 312 N HN 0.124 nan 8.380 nan 0.000 0.477 313 C N 1.795 121.146 119.300 0.086 0.000 2.394 313 C HA 0.363 4.823 4.460 -0.000 0.000 0.362 313 C C 1.304 176.316 174.990 0.036 0.000 1.268 313 C CA -0.806 58.292 59.018 0.133 0.000 1.828 313 C CB -1.439 26.431 27.740 0.217 0.000 2.442 313 C HN 0.501 nan 8.230 nan 0.000 0.549 314 I N 4.096 124.654 120.570 -0.020 0.000 3.816 314 I HA 0.359 4.529 4.170 -0.000 0.000 0.334 314 I C 1.360 177.476 176.117 -0.002 0.000 1.551 314 I CA -0.022 61.260 61.300 -0.030 0.000 1.153 314 I CB -0.333 37.612 38.000 -0.093 0.000 1.197 314 I HN 0.580 nan 8.210 nan 0.000 0.439 315 A N 1.879 124.703 122.820 0.007 0.000 1.933 315 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 315 A C 2.127 179.736 177.584 0.041 0.000 1.175 315 A CA 1.418 53.471 52.037 0.025 0.000 0.628 315 A CB -0.324 18.691 19.000 0.025 0.000 0.814 315 A HN 0.485 nan 8.150 nan 0.000 0.444 316 I N 0.581 121.173 120.570 0.037 0.000 2.353 316 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 316 I C 1.637 177.775 176.117 0.035 0.000 1.119 316 I CA 1.176 62.496 61.300 0.035 0.000 1.417 316 I CB -1.511 36.508 38.000 0.032 0.000 1.078 316 I HN 0.320 nan 8.210 nan 0.000 0.421 317 D N 0.723 121.143 120.400 0.033 0.000 2.117 317 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 317 D C 2.017 178.343 176.300 0.043 0.000 0.982 317 D CA 1.168 55.191 54.000 0.038 0.000 0.828 317 D CB -0.009 40.807 40.800 0.026 0.000 0.967 317 D HN 0.491 nan 8.370 nan 0.000 0.464 318 E N 1.002 121.228 120.200 0.042 0.000 2.077 318 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 318 E C 2.023 178.647 176.600 0.040 0.000 0.989 318 E CA 1.090 57.523 56.400 0.055 0.000 0.800 318 E CB 0.035 29.798 29.700 0.104 0.000 0.746 318 E HN 0.140 nan 8.360 nan 0.000 0.452 319 A N 1.178 124.020 122.820 0.036 0.000 1.930 319 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 319 A C 2.107 179.685 177.584 -0.011 0.000 1.175 319 A CA 1.610 53.659 52.037 0.019 0.000 0.627 319 A CB -0.597 18.421 19.000 0.030 0.000 0.815 319 A HN 0.476 nan 8.150 nan 0.000 0.443 320 E N 0.121 120.322 120.200 0.002 0.000 2.077 320 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 320 E C 1.366 177.912 176.600 -0.089 0.000 0.989 320 E CA 1.333 57.718 56.400 -0.025 0.000 0.800 320 E CB -0.200 29.533 29.700 0.056 0.000 0.746 320 E HN 0.530 nan 8.360 nan 0.000 0.452 321 N N 0.777 119.491 118.700 0.023 0.000 2.430 321 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 321 N C 1.531 176.998 175.510 -0.071 0.000 1.032 321 N CA 0.489 53.578 53.050 0.065 0.000 0.893 321 N CB -0.226 38.316 38.487 0.092 0.000 0.957 321 N HN 0.152 nan 8.380 nan 0.000 0.442 322 R N 0.570 121.002 120.500 -0.113 0.000 2.091 322 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 322 R C 2.024 178.160 176.300 -0.272 0.000 1.136 322 R CA 0.508 56.516 56.100 -0.154 0.000 0.959 322 R CB -1.027 29.205 30.300 -0.112 0.000 0.856 322 R HN 0.277 nan 8.270 nan 0.000 0.437 323 L N 0.928 121.941 121.223 -0.349 0.000 1.970 323 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 323 L C 2.335 178.962 176.870 -0.404 0.000 1.071 323 L CA 1.963 56.534 54.840 -0.448 0.000 0.751 323 L CB -0.753 40.960 42.059 -0.577 0.000 0.889 323 L HN 0.212 nan 8.230 nan 0.000 0.432 324 H N -1.226 117.792 119.070 -0.087 0.000 2.353 324 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 324 H C 2.433 177.751 175.328 -0.016 0.000 1.090 324 H CA 1.722 57.755 56.048 -0.025 0.000 1.327 324 H CB -0.729 29.048 29.762 0.025 0.000 1.383 324 H HN 0.320 nan 8.280 nan 0.000 0.508 325 V N 1.317 121.240 119.914 0.015 0.000 2.358 325 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 325 V C 2.370 178.371 176.094 -0.156 0.000 1.047 325 V CA 1.576 63.843 62.300 -0.054 0.000 1.035 325 V CB -0.405 31.372 31.823 -0.076 0.000 0.658 325 V HN 0.375 nan 8.190 nan 0.000 0.452 326 Q N -0.501 119.143 119.800 -0.259 0.000 2.224 326 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 326 Q C 2.254 178.117 176.000 -0.228 0.000 0.970 326 Q CA 1.220 56.798 55.803 -0.375 0.000 0.865 326 Q CB -0.118 28.074 28.738 -0.910 0.000 0.922 326 Q HN 0.591 nan 8.270 nan 0.000 0.445 327 K N 0.311 120.592 120.400 -0.198 0.000 2.062 327 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 327 K C 2.104 178.721 176.600 0.029 0.000 1.051 327 K CA 1.009 57.170 56.287 -0.210 0.000 0.941 327 K CB -0.101 32.092 32.500 -0.513 0.000 0.719 327 K HN 0.120 nan 8.250 nan 0.000 0.440 328 A N 1.457 124.392 122.820 0.191 0.000 1.902 328 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 328 A C 2.111 179.731 177.584 0.061 0.000 1.181 328 A CA 1.341 53.529 52.037 0.252 0.000 0.623 328 A CB -0.597 18.473 19.000 0.116 0.000 0.818 328 A HN 0.168 nan 8.150 nan 0.000 0.443 329 I N -0.806 119.700 120.570 -0.106 0.000 2.202 329 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 329 I C 2.757 178.873 176.117 -0.003 0.000 1.091 329 I CA 1.568 62.738 61.300 -0.217 0.000 1.368 329 I CB -0.342 37.366 38.000 -0.485 0.000 1.058 329 I HN 0.332 nan 8.210 nan 0.000 0.410 330 M N 0.253 119.884 119.600 0.051 0.000 2.117 330 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 330 M C 2.536 178.905 176.300 0.115 0.000 1.065 330 M CA 1.957 57.323 55.300 0.109 0.000 1.114 330 M CB -0.539 32.130 32.600 0.115 0.000 1.361 330 M HN 0.331 nan 8.290 nan 0.000 0.408 331 A N 0.266 123.166 122.820 0.134 0.000 1.930 331 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 331 A C 2.344 180.017 177.584 0.148 0.000 1.175 331 A CA 1.756 53.895 52.037 0.169 0.000 0.627 331 A CB -0.743 18.438 19.000 0.303 0.000 0.815 331 A HN 0.495 nan 8.150 nan 0.000 0.443 332 A N -0.468 122.445 122.820 0.154 0.000 1.968 332 A HA 0.102 4.421 4.320 -0.000 0.000 0.217 332 A C 2.074 179.767 177.584 0.181 0.000 1.169 332 A CA 1.243 53.386 52.037 0.176 0.000 0.638 332 A CB -0.442 18.711 19.000 0.256 0.000 0.812 332 A HN 0.451 nan 8.150 nan 0.000 0.446 333 L N 0.110 121.448 121.223 0.191 0.000 2.240 333 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 333 L C 1.400 178.342 176.870 0.119 0.000 1.106 333 L CA 0.319 55.266 54.840 0.178 0.000 0.793 333 L CB -0.581 41.607 42.059 0.215 0.000 0.927 333 L HN 0.408 nan 8.230 nan 0.000 0.446 334 V N 0.000 119.979 119.914 0.109 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.352 62.300 0.086 0.000 1.235 334 V CB 0.000 31.874 31.823 0.085 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556